For BMRB entry 18882: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.641 -0.173 RESID 71 (P): C 176.962 176.962 176.616 0.346 RESID 71 (P): CA 63.105 63.105 62.387 0.718 RESID 71 (P): CB 32.338 32.338 33.023 -0.685 RESID 72 (L): N 122.020 122.020 118.575 3.445 RESID 72 (L): HA 4.351 4.351 4.543 -0.192 RESID 72 (L): C 177.920 177.920 177.180 0.740 RESID 72 (L): CA 55.418 55.418 55.733 -0.315 RESID 72 (L): CB 42.186 42.186 42.563 -0.377 RESID 72 (L): H 8.595 8.595 8.180 0.415 RESID 73 (G): N 110.197 110.197 107.354 2.843 RESID 73 (G): C 174.348 174.348 174.141 0.207 RESID 73 (G): CA 45.334 45.334 44.567 0.767 RESID 73 (G): H 8.542 8.542 7.874 0.668 RESID 74 (S): N 115.475 115.475 115.305 0.170 RESID 74 (S): HA 4.450 4.450 4.526 -0.076 RESID 74 (S): C 174.565 174.565 174.813 -0.248 RESID 74 (S): CA 58.570 58.570 58.047 0.523 RESID 74 (S): CB 63.898 63.898 64.397 -0.499 RESID 74 (S): H 8.229 8.229 7.656 0.573 RESID 75 (E): N 122.107 122.107 121.314 0.793 RESID 75 (E): HA 4.368 4.368 4.111 0.257 RESID 75 (E): C 176.281 176.281 175.295 0.986 RESID 75 (E): CA 56.552 56.552 57.763 -1.211 RESID 75 (E): CB 30.276 30.276 29.936 0.340 RESID 75 (E): H 8.566 8.566 8.390 0.176 RESID 76 (E): N 122.031 122.031 123.715 -1.684 RESID 76 (E): HA 4.438 4.438 4.616 -0.178 RESID 76 (E): C 175.709 175.709 175.442 0.267 RESID 76 (E): CA 56.644 56.644 56.230 0.414 RESID 76 (E): CB 30.639 30.639 30.781 -0.142 RESID 76 (E): H 8.454 8.454 8.523 -0.069 RESID 77 (V): N 121.821 121.821 125.145 -3.324 RESID 77 (V): HA 4.201 4.201 4.673 -0.472 RESID 77 (V): C 173.726 173.726 174.476 -0.750 RESID 77 (V): CA 61.275 61.275 60.445 0.830 RESID 77 (V): CB 34.463 34.463 34.174 0.289 RESID 77 (V): H 8.307 8.307 8.474 -0.167 RESID 78 (F): N 127.881 127.881 122.371 5.510 RESID 78 (F): HA 3.830 3.830 4.052 -0.222 RESID 78 (F): C 175.289 175.289 174.595 0.694 RESID 78 (F): CA 55.571 55.571 56.343 -0.772 RESID 78 (F): CB 38.141 38.141 38.021 0.120 RESID 78 (F): H 8.450 8.450 8.524 -0.074 RESID 79 (L): N 128.836 128.836 120.858 7.978 RESID 79 (L): HA 3.882 3.882 3.707 0.175 RESID 79 (L): C 176.524 176.524 177.302 -0.778 RESID 79 (L): CA 54.976 54.976 55.222 -0.246 RESID 79 (L): CB 42.313 42.313 42.726 -0.413 RESID 79 (L): H 7.563 7.563 7.201 0.362 RESID 80 (K): N 117.990 117.990 122.064 -4.074 RESID 80 (K): HA 4.242 4.242 4.152 0.090 RESID 80 (K): C 175.996 175.996 176.521 -0.525 RESID 80 (K): CA 60.912 60.912 59.731 1.181 RESID 80 (K): CB 32.044 32.044 33.699 -1.655 RESID 80 (K): H 8.391 8.391 8.230 0.161 RESID 81 (F): N 106.529 106.529 112.321 -5.792 RESID 81 (F): HA 6.391 6.391 4.619 1.772 RESID 81 (F): C 172.583 172.583 172.756 -0.173 RESID 81 (F): CA 55.220 55.220 56.604 -1.384 RESID 81 (F): CB 42.967 42.967 40.396 2.571 RESID 81 (F): H 6.761 6.761 7.663 -0.902 RESID 82 (V): HA 4.995 4.995 4.301 0.694 RESID 82 (V): C 176.693 176.693 174.297 2.396 RESID 82 (V): CA 60.222 60.222 58.626 1.596 RESID 82 (V): CB 36.508 36.508 35.457 1.051 RESID 82 (V): H 7.792 7.792 7.811 -0.019 RESID 83 (I): N 124.817 124.817 124.914 -0.097 RESID 83 (I): HA 4.943 4.943 4.132 0.811 RESID 83 (I): C 174.354 174.354 173.995 0.359 RESID 83 (I): CA 60.694 60.694 59.986 0.708 RESID 83 (I): CB 38.611 38.611 38.438 0.173 RESID 83 (I): H 9.025 9.025 7.800 1.225 RESID 84 (L): N 132.312 132.312 129.593 2.719 RESID 84 (L): HA 4.667 4.667 4.241 0.426 RESID 84 (L): C 175.232 175.232 175.265 -0.033 RESID 84 (L): CA 55.291 55.291 55.364 -0.072 RESID 84 (L): CB 42.706 42.706 41.768 0.938 RESID 84 (L): H 10.066 10.066 8.405 1.661 RESID 85 (H): HA 5.573 5.573 4.871 0.702 RESID 85 (H): C 172.642 172.642 173.401 -0.759 RESID 85 (H): CA 51.307 51.307 53.365 -2.058 RESID 85 (H): CB 34.598 34.598 31.854 2.744 RESID 85 (H): H 8.988 8.988 8.108 0.880 RESID 86 (A): N 123.524 123.524 121.200 2.324 RESID 86 (A): HA 4.543 4.543 4.654 -0.111 RESID 86 (A): C 181.404 181.404 177.457 3.947 RESID 86 (A): CA 51.443 51.443 50.785 0.658 RESID 86 (A): CB 18.995 18.995 20.624 -1.629 RESID 86 (A): H 9.436 9.436 8.223 1.213 RESID 87 (E): N 129.719 129.719 118.819 10.900 RESID 87 (E): HA 4.001 4.001 3.984 0.017 RESID 87 (E): C 179.956 179.956 176.633 3.323 RESID 87 (E): CA 61.029 61.029 58.607 2.422 RESID 87 (E): CB 29.373 29.373 29.639 -0.266 RESID 87 (E): H 9.922 9.922 8.650 1.272 RESID 88 (D): N 117.980 117.980 119.086 -1.106 RESID 88 (D): HA 4.695 4.695 4.560 0.135 RESID 88 (D): C 175.596 175.596 176.692 -1.096 RESID 88 (D): CA 56.427 56.427 56.185 0.242 RESID 88 (D): CB 40.671 40.671 40.943 -0.272 RESID 88 (D): H 9.212 9.212 8.199 1.013 RESID 89 (D): N 116.739 116.739 118.517 -1.778 RESID 89 (D): HA 5.377 5.377 4.966 0.411 RESID 89 (D): C 175.723 175.723 176.164 -0.441 RESID 89 (D): CA 53.345 53.345 54.075 -0.730 RESID 89 (D): CB 41.907 41.907 40.964 0.943 RESID 89 (D): H 7.794 7.794 7.723 0.071 RESID 90 (T): N 118.331 118.331 114.083 4.248 RESID 90 (T): HA 3.307 3.307 3.483 -0.176 RESID 90 (T): C 174.378 174.378 175.455 -1.077 RESID 90 (T): CA 68.635 68.635 64.778 3.857 RESID 90 (T): CB 69.205 69.205 68.428 0.777 RESID 90 (T): H 7.605 7.605 7.911 -0.306 RESID 91 (D): N 119.419 119.419 120.448 -1.029 RESID 91 (D): HA 4.367 4.367 4.488 -0.121 RESID 91 (D): C 178.972 178.972 177.902 1.070 RESID 91 (D): CA 58.174 58.174 57.914 0.260 RESID 91 (D): CB 39.565 39.565 40.631 -1.066 RESID 91 (D): H 8.708 8.708 8.462 0.246 RESID 92 (E): N 124.598 124.598 120.650 3.948 RESID 92 (E): HA 4.626 4.626 4.048 0.578 RESID 92 (E): C 177.696 177.696 177.859 -0.163 RESID 92 (E): CA 57.870 57.870 59.378 -1.508 RESID 92 (E): CB 29.396 29.396 29.200 0.196 RESID 92 (E): H 7.833 7.833 8.097 -0.264 RESID 93 (A): N 121.509 121.509 121.881 -0.372 RESID 93 (A): HA 3.799 3.799 4.111 -0.312 RESID 93 (A): C 178.965 178.965 179.332 -0.367 RESID 93 (A): CA 55.630 55.630 55.187 0.443 RESID 93 (A): CB 17.944 17.944 18.551 -0.607 RESID 93 (A): H 8.407 8.407 7.804 0.603 RESID 94 (L): N 119.066 119.066 119.666 -0.600 RESID 94 (L): HA 4.017 4.017 4.235 -0.218 RESID 94 (L): C 178.508 178.508 178.549 -0.041 RESID 94 (L): CA 57.768 57.768 57.840 -0.072 RESID 94 (L): CB 42.130 42.130 41.129 1.001 RESID 94 (L): H 8.436 8.436 7.563 0.873 RESID 95 (R): N 120.555 120.555 119.599 0.956 RESID 95 (R): HA 3.992 3.992 3.999 -0.007 RESID 95 (R): C 180.277 180.277 179.053 1.224 RESID 95 (R): CA 60.067 60.067 58.865 1.202 RESID 95 (R): CB 29.175 29.175 29.474 -0.299 RESID 95 (R): H 7.856 7.856 8.399 -0.543 RESID 96 (V): N 120.718 120.718 119.380 1.338 RESID 96 (V): HA 3.524 3.524 3.847 -0.323 RESID 96 (V): C 176.850 176.850 177.576 -0.726 RESID 96 (V): CA 66.850 66.850 66.960 -0.110 RESID 96 (V): CB 31.434 31.434 32.151 -0.717 RESID 96 (V): H 8.248 8.248 7.683 0.565 RESID 97 (Q): N 121.635 121.635 119.982 1.653 RESID 97 (Q): HA 3.792 3.792 4.024 -0.232 RESID 97 (Q): C 177.862 177.862 178.263 -0.401 RESID 97 (Q): CA 60.233 60.233 59.278 0.955 RESID 97 (Q): CB 27.897 27.897 27.861 0.036 RESID 97 (Q): H 8.973 8.973 8.199 0.774 RESID 98 (N): N 116.684 116.684 117.621 -0.937 RESID 98 (N): HA 4.526 4.526 4.565 -0.039 RESID 98 (N): C 176.429 176.429 176.720 -0.291 RESID 98 (N): CA 56.129 56.129 55.804 0.325 RESID 98 (N): CB 37.819 37.819 38.567 -0.748 RESID 98 (N): H 8.465 8.465 8.293 0.172 RESID 99 (L): N 122.785 122.785 118.813 3.972 RESID 99 (L): HA 4.342 4.342 4.297 0.045 RESID 99 (L): C 179.296 179.296 178.572 0.724 RESID 99 (L): CA 58.282 58.282 56.767 1.515 RESID 99 (L): CB 43.059 43.059 42.387 0.672 RESID 99 (L): H 8.140 8.140 8.052 0.088 RESID 100 (L): N 117.443 117.443 120.540 -3.097 RESID 100 (L): HA 4.004 4.004 4.324 -0.320 RESID 100 (L): C 179.062 179.062 178.725 0.337 RESID 100 (L): CA 58.304 58.304 57.823 0.481 RESID 100 (L): CB 41.189 41.189 42.019 -0.830 RESID 100 (L): H 8.371 8.371 8.847 -0.476 RESID 101 (Q): N 114.953 114.953 115.726 -0.773 RESID 101 (Q): HA 4.187 4.187 4.289 -0.102 RESID 101 (Q): C 177.814 177.814 175.329 2.485 RESID 101 (Q): CA 59.512 59.512 56.293 3.219 RESID 101 (Q): CB 29.994 29.994 27.403 2.591 RESID 101 (Q): H 8.531 8.531 7.874 0.657 RESID 102 (D): N 117.937 117.937 120.198 -2.261 RESID 102 (D): HA 4.532 4.532 4.603 -0.071 RESID 102 (D): C 177.576 177.576 175.904 1.672 RESID 102 (D): CA 56.543 56.543 55.337 1.206 RESID 102 (D): CB 40.049 40.049 41.531 -1.482 RESID 102 (D): H 9.018 9.018 8.008 1.010 RESID 103 (D): N 118.802 118.802 119.786 -0.984 RESID 103 (D): HA 4.538 4.538 4.125 0.413 RESID 103 (D): C 178.115 178.115 177.339 0.776 RESID 103 (D): CA 56.612 56.612 56.497 0.115 RESID 103 (D): CB 39.856 39.856 40.533 -0.677 RESID 103 (D): H 7.950 7.950 8.207 -0.257 RESID 104 (F): N 112.778 112.778 114.284 -1.506 RESID 104 (F): HA 4.625 4.625 4.706 -0.081 RESID 104 (F): C 176.336 176.336 176.468 -0.132 RESID 104 (F): CA 58.303 58.303 57.348 0.955 RESID 104 (F): CB 40.282 40.282 40.710 -0.428 RESID 104 (F): H 7.181 7.181 7.225 -0.044 RESID 105 (G): N 108.053 108.053 109.381 -1.328 RESID 105 (G): C 174.593 174.593 174.644 -0.051 RESID 105 (G): CA 47.237 47.237 44.950 2.287 RESID 105 (G): H 6.783 6.783 8.360 -1.577 RESID 106 (I): N 124.005 124.005 122.775 1.230 RESID 106 (I): HA 3.837 3.837 4.119 -0.282 RESID 106 (I): C 172.315 172.315 174.046 -1.731 RESID 106 (I): CA 60.252 60.252 59.698 0.554 RESID 106 (I): CB 36.494 36.494 34.944 1.550 RESID 106 (I): H 8.682 8.682 8.358 0.324 RESID 107 (K): N 121.927 121.927 125.254 -3.327 RESID 107 (K): HA 4.697 4.697 4.859 -0.162 RESID 107 (K): CA 53.101 53.101 52.176 0.925 RESID 107 (K): CB 35.257 35.257 32.521 2.736 RESID 107 (K): H 8.084 8.084 7.675 0.409 RESID 108 (P): HA 4.699 4.699 4.465 0.234 RESID 108 (P): C 174.803 174.803 175.909 -1.106 RESID 108 (P): CA 62.155 62.155 62.550 -0.395 RESID 108 (P): CB 34.658 34.658 32.429 2.229 RESID 109 (G): N 109.491 109.491 107.367 2.124 RESID 109 (G): C 171.469 171.469 173.105 -1.636 RESID 109 (G): CA 43.517 43.517 44.473 -0.956 RESID 109 (G): H 7.983 7.983 8.242 -0.259 RESID 110 (I): N 113.678 113.678 123.347 -9.669 RESID 110 (I): HA 4.804 4.804 4.644 0.160 RESID 110 (I): C 174.798 174.798 173.456 1.342 RESID 110 (I): CA 59.955 59.955 59.336 0.619 RESID 110 (I): CB 43.231 43.231 42.268 0.963 RESID 110 (I): H 7.176 7.176 8.003 -0.827 RESID 111 (I): N 115.809 115.809 119.755 -3.946 RESID 111 (I): HA 5.144 5.144 4.254 0.890 RESID 111 (I): C 177.098 177.098 175.896 1.202 RESID 111 (I): CA 60.036 60.036 59.564 0.472 RESID 111 (I): CB 38.631 38.631 39.693 -1.062 RESID 111 (I): H 8.371 8.371 8.095 0.276 RESID 112 (F): N 123.974 123.974 123.908 0.066 RESID 112 (F): HA 4.223 4.223 4.257 -0.034 RESID 112 (F): C 177.023 177.023 176.087 0.936 RESID 112 (F): CA 61.757 61.757 60.942 0.815 RESID 112 (F): CB 40.379 40.379 39.372 1.007 RESID 112 (F): H 9.410 9.410 8.083 1.327 RESID 113 (A): HA 4.164 4.164 4.319 -0.155 RESID 113 (A): CA 54.431 54.431 53.072 1.359 RESID 113 (A): CB 19.709 19.709 18.768 0.941 RESID 113 (A): H 9.707 9.707 8.552 1.155 RESID 114 (E): HA 4.380 4.380 4.407 -0.027 RESID 114 (E): C 176.521 176.521 176.872 -0.351 RESID 114 (E): CA 55.915 55.915 55.602 0.313 RESID 114 (E): CB 30.180 30.180 31.032 -0.852 RESID 114 (E): H 7.804 7.804 8.008 -0.204 RESID 115 (M): N 121.325 121.325 122.604 -1.279 RESID 115 (M): HA 4.303 4.303 4.420 -0.117 RESID 115 (M): C 173.968 173.968 174.222 -0.254 RESID 115 (M): CA 55.062 55.062 54.307 0.755 RESID 115 (M): CB 31.976 31.976 32.732 -0.756 RESID 115 (M): H 7.514 7.514 7.559 -0.045 RESID 116 (P): HA 4.292 4.292 4.557 -0.265 RESID 116 (P): C 176.829 176.829 175.802 1.027 RESID 116 (P): CA 63.807 63.807 62.785 1.022 RESID 116 (P): CB 31.459 31.459 32.511 -1.052 RESID 117 (H): HA 4.680 4.680 4.792 -0.112 RESID 117 (H): C 175.685 175.685 174.218 1.467 RESID 117 (H): CA 55.391 55.391 55.706 -0.315 RESID 117 (H): CB 29.986 29.986 30.065 -0.079 RESID 117 (H): H 8.366 8.366 8.033 0.333 RESID 118 (G): N 108.899 108.899 109.021 -0.122 RESID 118 (G): CA 45.325 45.325 45.198 0.127 RESID 118 (G): H 8.450 8.450 8.679 -0.229 RESID 119 (R): N 118.493 118.493 119.970 -1.477 RESID 119 (R): H 8.340 8.340 8.236 0.104 RESID 120 (Q): CB 29.683 29.683 29.977 -0.294 RESID 120 (Q): H 7.925 7.925 8.179 -0.254 RESID 121 (H): HA 4.523 4.523 4.414 0.109 RESID 121 (H): CA 56.604 56.604 56.036 0.568 RESID 121 (H): CB 30.351 30.351 31.053 -0.702 RESID 122 (L): N 121.248 121.248 115.586 5.662 RESID 122 (L): HA 4.217 4.217 4.287 -0.070 RESID 122 (L): CA 55.093 55.093 55.708 -0.615 RESID 122 (L): CB 41.911 41.911 42.282 -0.371 RESID 122 (L): H 7.991 7.991 7.965 0.026 RESID 123 (Q): N 120.331 120.331 121.576 -1.245 RESID 123 (Q): CB 29.674 29.674 27.244 2.430 RESID 123 (Q): H 8.324 8.324 8.468 -0.144 RESID 124 (N): HA 3.904 3.904 5.030 -1.126 RESID 125 (L): HA 3.585 3.585 4.058 -0.473 RESID 125 (L): C 178.480 178.480 177.520 0.960 RESID 125 (L): CA 57.197 57.197 57.410 -0.213 RESID 125 (L): CB 40.425 40.425 41.419 -0.994 RESID 126 (D): N 118.356 118.356 116.201 2.155 RESID 126 (D): HA 4.423 4.423 4.410 0.013 RESID 126 (D): C 179.291 179.291 178.599 0.692 RESID 126 (D): CA 57.729 57.729 56.600 1.129 RESID 126 (D): CB 40.101 40.101 39.733 0.369 RESID 126 (D): H 7.786 7.786 8.468 -0.682 RESID 127 (D): HA 4.535 4.535 4.389 0.146 RESID 127 (D): CA 56.882 56.882 57.048 -0.166 RESID 127 (D): CB 39.678 39.678 40.766 -1.088 RESID 128 (A): HA 3.996 3.996 4.166 -0.170 RESID 128 (A): CA 54.072 54.072 54.786 -0.714 RESID 128 (A): CB 18.621 18.621 18.915 -0.294 RESID 129 (V): N 113.952 113.952 116.170 -2.218 RESID 129 (V): HA 5.338 5.338 4.123 1.215 RESID 129 (V): CA 62.445 62.445 61.808 0.637 RESID 129 (V): CB 33.008 33.008 30.323 2.685 RESID 129 (V): H 7.791 7.791 7.818 -0.027 RESID 130 (N): HA 4.230 4.230 5.193 -0.963 RESID 130 (N): CB 41.594 41.594 41.413 0.181 RESID 130 (N): H 7.120 7.120 7.737 -0.617 RESID 131 (G): C 172.482 172.482 173.110 -0.628 RESID 131 (G): CA 45.545 45.545 45.911 -0.366 RESID 132 (S): N 111.392 111.392 116.452 -5.060 RESID 132 (S): HA 4.401 4.401 4.529 -0.128 RESID 132 (S): C 172.693 172.693 173.032 -0.339 RESID 132 (S): CA 55.450 55.450 56.986 -1.536 RESID 132 (S): CB 66.854 66.854 66.117 0.737 RESID 132 (S): H 7.189 7.189 7.533 -0.344 RESID 133 (A): N 121.359 121.359 123.284 -1.925 RESID 133 (A): HA 4.435 4.435 4.713 -0.278 RESID 133 (A): C 177.717 177.717 175.093 2.624 RESID 133 (A): CA 53.160 53.160 51.016 2.144 RESID 133 (A): CB 18.578 18.578 20.266 -1.688 RESID 133 (A): H 6.930 6.930 8.128 -1.198 RESID 134 (W): N 114.958 114.958 114.450 0.508 RESID 134 (W): HA 5.855 5.855 5.170 0.685 RESID 134 (W): C 177.146 177.146 174.324 2.822 RESID 134 (W): CA 58.416 58.416 55.712 2.704 RESID 134 (W): CB 32.868 32.868 32.251 0.617 RESID 134 (W): H 7.872 7.872 7.644 0.228 RESID 135 (T): N 121.820 121.820 110.918 10.902 RESID 135 (T): HA 5.278 5.278 5.138 0.140 RESID 135 (T): C 173.684 173.684 174.579 -0.895 RESID 135 (T): CA 62.154 62.154 60.365 1.789 RESID 135 (T): CB 69.761 69.761 71.569 -1.808 RESID 135 (T): H 8.979 8.979 8.111 0.868 RESID 136 (I): N 128.878 128.878 126.217 2.661 RESID 136 (I): HA 4.946 4.946 4.927 0.019 RESID 136 (I): C 175.262 175.262 175.500 -0.238 RESID 136 (I): CA 59.626 59.626 59.338 0.288 RESID 136 (I): CB 39.775 39.775 37.380 2.395 RESID 136 (I): H 9.521 9.521 8.255 1.266 RESID 137 (L): N 126.554 126.554 128.450 -1.896 RESID 137 (L): HA 4.786 4.786 4.768 0.018 RESID 137 (L): C 173.786 173.786 176.040 -2.254 RESID 137 (L): CA 52.498 52.498 53.461 -0.963 RESID 137 (L): CB 41.216 41.216 41.823 -0.607 RESID 137 (L): H 8.539 8.539 8.127 0.412 RESID 138 (L): N 126.236 126.236 125.548 0.688 RESID 138 (L): HA 4.312 4.312 3.951 0.361 RESID 138 (L): C 173.751 173.751 175.317 -1.566 RESID 138 (L): CA 54.761 54.761 53.886 0.875 RESID 138 (L): CB 41.669 41.669 40.525 1.144 RESID 138 (L): H 7.954 7.954 8.164 -0.210 RESID 139 (L): N 126.937 126.937 127.182 -0.245 RESID 139 (L): HA 3.632 3.632 4.237 -0.605 RESID 139 (L): C 173.927 173.927 176.202 -2.275 RESID 139 (L): CA 56.748 56.748 55.875 0.873 RESID 139 (L): CB 40.962 40.962 40.797 0.165 RESID 139 (L): H 8.737 8.737 7.900 0.837 RESID 140 (T): N 116.658 116.658 116.362 0.296 RESID 140 (T): HA 4.846 4.846 4.627 0.219 RESID 140 (T): C 175.516 175.516 174.615 0.901 RESID 140 (T): CA 59.850 59.850 60.241 -0.391 RESID 140 (T): CB 73.512 73.512 72.649 0.863 RESID 140 (T): H 7.223 7.223 7.776 -0.553 RESID 141 (E): N 120.916 120.916 123.022 -2.106 RESID 141 (E): HA 4.151 4.151 3.810 0.341 RESID 141 (E): C 179.685 179.685 178.032 1.653 RESID 141 (E): CA 60.026 60.026 61.097 -1.071 RESID 141 (E): CB 28.761 28.761 29.165 -0.404 RESID 141 (E): H 9.694 9.694 9.164 0.530 RESID 142 (N): N 118.393 118.393 116.942 1.451 RESID 142 (N): HA 4.463 4.463 4.634 -0.171 RESID 142 (N): C 176.654 176.654 176.709 -0.055 RESID 142 (N): CA 56.306 56.306 55.474 0.832 RESID 142 (N): CB 37.416 37.416 37.484 -0.068 RESID 142 (N): H 8.390 8.390 8.350 0.040 RESID 143 (F): N 116.911 116.911 122.351 -5.440 RESID 143 (F): HA 4.300 4.300 4.244 0.056 RESID 143 (F): C 177.764 177.764 176.774 0.990 RESID 143 (F): CA 61.410 61.410 60.485 0.925 RESID 143 (F): CB 39.996 39.996 39.150 0.846 RESID 143 (F): H 7.857 7.857 8.231 -0.374 RESID 144 (L): N 120.359 120.359 120.558 -0.199 RESID 144 (L): HA 4.113 4.113 4.095 0.018 RESID 144 (L): C 177.076 177.076 178.152 -1.076 RESID 144 (L): CA 57.663 57.663 58.217 -0.554 RESID 144 (L): CB 42.413 42.413 41.420 0.993 RESID 144 (L): H 8.054 8.054 8.914 -0.860 RESID 145 (R): N 116.602 116.602 118.102 -1.500 RESID 145 (R): HA 4.091 4.091 4.062 0.029 RESID 145 (R): C 177.311 177.311 178.778 -1.467 RESID 145 (R): CA 58.679 58.679 58.013 0.666 RESID 145 (R): CB 31.253 31.253 29.213 2.040 RESID 145 (R): H 7.801 7.801 7.769 0.032 RESID 146 (D): N 113.741 113.741 118.843 -5.102 RESID 146 (D): HA 4.869 4.869 4.437 0.432 RESID 146 (D): C 177.071 177.071 177.925 -0.854 RESID 146 (D): CA 55.630 55.630 57.227 -1.597 RESID 146 (D): CB 42.599 42.599 40.988 1.611 RESID 146 (D): H 8.356 8.356 8.347 0.009 RESID 147 (T): N 116.904 116.904 116.157 0.747 RESID 147 (T): HA 4.337 4.337 3.882 0.455 RESID 147 (T): C 176.428 176.428 176.000 0.428 RESID 147 (T): CA 65.465 65.465 65.720 -0.255 RESID 147 (T): CB 68.835 68.835 68.619 0.216 RESID 147 (T): H 7.740 7.740 7.174 0.566 RESID 148 (W): N 120.338 120.338 121.509 -1.171 RESID 148 (W): HA 3.825 3.825 3.490 0.335 RESID 148 (W): C 176.661 176.661 177.816 -1.155 RESID 148 (W): CA 58.972 58.972 60.227 -1.255 RESID 148 (W): CB 30.748 30.748 29.131 1.617 RESID 148 (W): H 8.245 8.245 8.417 -0.172 RESID 149 (C): N 111.177 111.177 117.311 -6.134 RESID 149 (C): HA 4.127 4.127 3.848 0.279 RESID 149 (C): C 174.065 174.065 176.553 -2.488 RESID 149 (C): CA 58.482 58.482 62.550 -4.068 RESID 149 (C): CB 26.987 26.987 27.843 -0.856 RESID 149 (C): H 7.045 7.045 7.558 -0.513 RESID 150 (N): N 118.034 118.034 118.537 -0.503 RESID 150 (N): HA 5.218 5.218 4.412 0.806 RESID 150 (N): C 175.839 175.839 177.855 -2.016 RESID 150 (N): CA 53.355 53.355 56.914 -3.559 RESID 150 (N): CB 40.393 40.393 38.476 1.917 RESID 150 (N): H 7.589 7.589 7.419 0.170 RESID 151 (F): N 122.427 122.427 118.780 3.647 RESID 151 (F): HA 3.886 3.886 4.417 -0.531 RESID 151 (F): CA 61.683 61.683 59.334 2.349 RESID 151 (F): CB 37.439 37.439 37.438 0.001 RESID 151 (F): H 7.857 7.857 8.721 -0.864 RESID 152 (Q): N 109.068 109.068 118.619 -9.551 RESID 152 (Q): HA 3.904 3.904 3.915 -0.011 RESID 152 (Q): C 175.732 175.732 177.730 -1.998 RESID 152 (Q): CA 57.067 57.067 58.541 -1.474 RESID 152 (Q): CB 27.431 27.431 28.501 -1.070 RESID 152 (Q): H 7.641 7.641 7.656 -0.015 RESID 153 (F): N 117.576 117.576 117.179 0.397 RESID 153 (F): HA 4.410 4.410 4.401 0.009 RESID 153 (F): C 174.659 174.659 175.391 -0.732 RESID 153 (F): CA 57.631 57.631 59.401 -1.770 RESID 153 (F): CB 38.362 38.362 40.539 -2.177 RESID 153 (F): H 6.917 6.917 7.892 -0.975 RESID 154 (Y): N 120.952 120.952 118.323 2.629 RESID 154 (Y): HA 4.734 4.734 4.721 0.013 RESID 154 (Y): C 175.226 175.226 175.004 0.222 RESID 154 (Y): CA 58.430 58.430 56.811 1.619 RESID 154 (Y): CB 38.287 38.287 39.753 -1.466 RESID 154 (Y): H 7.742 7.742 8.352 -0.610 RESID 155 (T): N 119.999 119.999 122.520 -2.521 RESID 155 (T): HA 3.791 3.791 3.963 -0.172 RESID 155 (T): C 176.811 176.811 175.358 1.453 RESID 155 (T): CA 66.374 66.374 63.289 3.085 RESID 155 (T): CB 69.285 69.285 68.499 0.787 RESID 155 (T): H 8.908 8.908 8.472 0.436 RESID 156 (S): N 119.594 119.594 116.679 2.915 RESID 156 (S): HA 4.382 4.382 3.918 0.464 RESID 156 (S): C 176.859 176.859 176.628 0.231 RESID 156 (S): CA 62.313 62.313 61.528 0.785 RESID 156 (S): CB 62.501 62.501 61.625 0.876 RESID 156 (S): H 9.186 9.186 7.658 1.528 RESID 157 (L): N 122.924 122.924 122.497 0.427 RESID 157 (L): HA 3.933 3.933 4.033 -0.100 RESID 157 (L): C 178.537 178.537 178.066 0.471 RESID 157 (L): CA 58.194 58.194 57.057 1.137 RESID 157 (L): CB 41.231 41.231 41.312 -0.081 RESID 157 (L): H 7.734 7.734 7.464 0.270 RESID 158 (M): N 116.451 116.451 115.326 1.125 RESID 158 (M): HA 4.510 4.510 3.661 0.849 RESID 158 (M): C 179.292 179.292 177.043 2.249 RESID 158 (M): CA 56.193 56.193 57.492 -1.299 RESID 158 (M): H 8.366 8.366 7.512 0.854 RESID 159 (N): N 118.316 118.316 116.009 2.307 RESID 159 (N): HA 4.569 4.569 4.564 0.005 RESID 159 (N): C 177.766 177.766 177.495 0.271 RESID 159 (N): CA 56.009 56.009 55.252 0.757 RESID 159 (N): CB 36.843 36.843 38.469 -1.626 RESID 159 (N): H 8.534 8.534 7.521 1.013 RESID 160 (S): N 115.660 115.660 116.301 -0.641 RESID 160 (S): HA 4.580 4.580 4.188 0.392 RESID 160 (S): C 180.435 180.435 175.990 4.445 RESID 160 (S): CA 61.615 61.615 60.447 1.168 RESID 160 (S): CB 62.656 62.656 62.602 0.054 RESID 160 (S): H 8.154 8.154 7.975 0.179 RESID 161 (V): N 125.026 125.026 121.391 3.635 RESID 161 (V): HA 3.579 3.579 3.871 -0.292 RESID 161 (V): C 176.113 176.113 176.492 -0.379 RESID 161 (V): CA 67.327 67.327 64.481 2.846 RESID 161 (V): CB 31.640 31.640 30.883 0.757 RESID 161 (V): H 8.861 8.861 7.300 1.561 RESID 162 (N): N 114.341 114.341 116.640 -2.299 RESID 162 (N): HA 4.817 4.817 4.609 0.208 RESID 162 (N): C 174.019 174.019 174.931 -0.912 RESID 162 (N): CA 53.401 53.401 53.496 -0.095 RESID 162 (N): CB 38.448 38.448 39.079 -0.631 RESID 162 (N): H 8.116 8.116 7.921 0.195 RESID 163 (R): N 115.305 115.305 116.340 -1.035 RESID 163 (R): HA 4.288 4.288 4.007 0.281 RESID 163 (R): C 176.343 176.343 174.839 1.504 RESID 163 (R): CA 57.698 57.698 56.602 1.096 RESID 163 (R): CB 27.739 27.739 27.163 0.577 RESID 163 (R): H 8.291 8.291 7.464 0.827 RESID 164 (Q): N 114.381 114.381 118.277 -3.896 RESID 164 (Q): HA 4.614 4.614 4.050 0.564 RESID 164 (Q): C 175.660 175.660 177.005 -1.345 RESID 164 (Q): CA 54.464 54.464 55.262 -0.798 RESID 164 (Q): CB 30.278 30.278 28.758 1.520 RESID 164 (Q): H 8.823 8.823 8.146 0.677 RESID 165 (H): N 123.565 123.565 122.248 1.317 RESID 165 (H): HA 4.237 4.237 4.377 -0.140 RESID 165 (H): C 176.474 176.474 175.450 1.024 RESID 165 (H): CA 57.096 57.096 56.026 1.070 RESID 165 (H): CB 31.549 31.549 29.712 1.837 RESID 165 (H): H 8.008 8.008 8.369 -0.361 RESID 166 (K): N 126.909 126.909 118.206 8.703 RESID 166 (K): HA 4.000 4.000 4.108 -0.108 RESID 166 (K): C 177.153 177.153 177.535 -0.382 RESID 166 (K): CA 59.046 59.046 56.893 2.153 RESID 166 (K): CB 33.665 33.665 32.577 1.088 RESID 166 (K): H 8.320 8.320 7.681 0.639 RESID 167 (Y): N 113.200 113.200 115.720 -2.520 RESID 167 (Y): HA 5.097 5.097 4.159 0.938 RESID 167 (Y): C 172.019 172.019 175.695 -3.676 RESID 167 (Y): CA 57.352 57.352 60.220 -2.868 RESID 167 (Y): CB 39.241 39.241 38.166 1.075 RESID 167 (Y): H 9.807 9.807 8.736 1.071 RESID 168 (N): N 125.160 125.160 115.778 9.382 RESID 168 (N): HA 5.260 5.260 4.558 0.702 RESID 168 (N): C 174.604 174.604 174.784 -0.180 RESID 168 (N): CA 52.756 52.756 52.583 0.173 RESID 168 (N): CB 43.056 43.056 39.908 3.148 RESID 168 (N): H 7.910 7.910 6.907 1.003 RESID 169 (S): N 117.630 117.630 115.517 2.113 RESID 169 (S): HA 4.913 4.913 4.716 0.197 RESID 169 (S): C 173.136 173.136 173.677 -0.541 RESID 169 (S): CA 57.629 57.629 56.624 1.005 RESID 169 (S): CB 65.921 65.921 66.111 -0.190 RESID 169 (S): H 7.778 7.778 8.124 -0.346 RESID 170 (V): N 120.328 120.328 122.160 -1.832 RESID 170 (V): HA 5.092 5.092 4.595 0.497 RESID 170 (V): C 175.461 175.461 174.487 0.974 RESID 170 (V): CA 60.171 60.171 61.637 -1.466 RESID 170 (V): CB 33.668 33.668 33.618 0.050 RESID 170 (V): H 8.203 8.203 8.453 -0.250 RESID 171 (I): N 123.237 123.237 126.166 -2.929 RESID 171 (I): HA 4.711 4.711 4.770 -0.059 RESID 171 (I): C 174.028 174.028 173.511 0.517 RESID 171 (I): CA 56.099 56.099 56.901 -0.802 RESID 171 (I): CB 40.482 40.482 41.652 -1.170 RESID 171 (I): H 9.012 9.012 8.983 0.029 RESID 172 (P): HA 4.595 4.595 4.726 -0.131 RESID 172 (P): C 174.587 174.587 175.888 -1.301 RESID 172 (P): CA 62.498 62.498 62.259 0.239 RESID 172 (P): CB 32.485 32.485 31.486 0.999 RESID 173 (M): N 123.316 123.316 126.081 -2.765 RESID 173 (M): HA 5.487 5.487 4.670 0.817 RESID 173 (M): C 173.766 173.766 175.136 -1.370 RESID 173 (M): CA 53.912 53.912 55.984 -2.072 RESID 173 (M): CB 36.600 36.600 35.001 1.599 RESID 173 (M): H 9.082 9.082 8.234 0.848 RESID 174 (R): N 127.500 127.500 122.214 5.286 RESID 174 (R): HA 5.000 5.000 4.826 0.174 RESID 174 (R): C 173.940 173.940 173.838 0.102 RESID 174 (R): CA 52.954 52.954 53.100 -0.146 RESID 174 (R): CB 30.546 30.546 31.351 -0.805 RESID 174 (R): H 8.822 8.822 8.657 0.165 RESID 175 (P): HA 4.744 4.744 4.457 0.287 RESID 175 (P): C 175.505 175.505 176.535 -1.030 RESID 175 (P): CA 61.837 61.837 62.287 -0.450 RESID 175 (P): CB 33.332 33.332 32.423 0.909 RESID 176 (L): N 115.861 115.861 119.369 -3.508 RESID 176 (L): HA 3.674 3.674 4.444 -0.770 RESID 176 (L): C 177.418 177.418 178.195 -0.777 RESID 176 (L): CA 57.282 57.282 55.697 1.585 RESID 176 (L): CB 43.799 43.799 41.287 2.512 RESID 176 (L): H 8.092 8.092 8.451 -0.359 RESID 177 (N): N 110.979 110.979 115.922 -4.943 RESID 177 (N): HA 4.731 4.731 4.555 0.176 RESID 177 (N): C 173.079 173.079 175.232 -2.153 RESID 177 (N): CA 52.423 52.423 54.462 -2.039 RESID 177 (N): CB 39.418 39.418 38.621 0.797 RESID 177 (N): H 7.181 7.181 8.231 -1.050 RESID 178 (N): N 117.997 117.997 118.537 -0.540 RESID 178 (N): HA 4.367 4.367 5.068 -0.701 RESID 178 (N): CA 53.426 53.426 50.326 3.100 RESID 178 (N): CB 38.787 38.787 40.211 -1.424 RESID 178 (N): H 9.052 9.052 8.231 0.821 RESID 179 (P): HA 4.430 4.430 4.439 -0.009 RESID 179 (P): C 177.073 177.073 175.290 1.783 RESID 179 (P): CA 62.810 62.810 62.632 0.178 RESID 179 (P): CB 31.286 31.286 31.899 -0.613 RESID 180 (L): N 123.894 123.894 125.201 -1.307 RESID 180 (L): HA 4.309 4.309 4.763 -0.454 RESID 180 (L): C 174.352 174.352 174.711 -0.359 RESID 180 (L): CA 51.976 51.976 51.355 0.621 RESID 180 (L): CB 43.561 43.561 44.201 -0.640 RESID 180 (L): H 7.873 7.873 8.211 -0.338 RESID 181 (P): HA 4.406 4.406 4.671 -0.265 RESID 181 (P): C 178.584 178.584 177.547 1.037 RESID 181 (P): CA 63.248 63.248 61.992 1.256 RESID 181 (P): CB 32.570 32.570 32.828 -0.258 RESID 182 (R): N 126.222 126.222 120.552 5.670 RESID 182 (R): HA 3.709 3.709 3.941 -0.232 RESID 182 (R): C 179.685 179.685 178.552 1.133 RESID 182 (R): CA 60.639 60.639 59.577 1.062 RESID 182 (R): CB 29.946 29.946 29.928 0.018 RESID 182 (R): H 9.236 9.236 8.736 0.500 RESID 183 (E): N 117.101 117.101 117.584 -0.483 RESID 183 (E): HA 4.152 4.152 4.080 0.072 RESID 183 (E): C 176.838 176.838 177.267 -0.429 RESID 183 (E): CA 58.799 58.799 58.614 0.185 RESID 183 (E): CB 28.263 28.263 28.927 -0.664 RESID 183 (E): H 9.859 9.859 8.786 1.073 RESID 184 (R): N 117.188 117.188 116.039 1.149 RESID 184 (R): HA 4.338 4.338 4.542 -0.204 RESID 184 (R): C 175.299 175.299 176.029 -0.730 RESID 184 (R): CA 55.164 55.164 55.455 -0.291 RESID 184 (R): CB 30.712 30.712 31.808 -1.097 RESID 184 (R): H 7.453 7.453 7.934 -0.481 RESID 185 (T): N 118.284 118.284 117.710 0.574 RESID 185 (T): HA 3.847 3.847 4.379 -0.532 RESID 185 (T): C 172.217 172.217 172.486 -0.269 RESID 185 (T): CA 62.037 62.037 60.361 1.676 RESID 185 (T): CB 69.518 69.518 69.613 -0.095 RESID 185 (T): H 7.395 7.395 7.459 -0.064 RESID 186 (P): HA 4.127 4.127 4.418 -0.291 RESID 186 (P): CA 62.876 62.876 61.838 1.038 RESID 186 (P): CB 32.646 32.646 31.819 0.827 RESID 187 (F): N 125.626 125.626 119.024 6.602 RESID 187 (F): HA 4.051 4.051 4.185 -0.134 RESID 187 (F): C 178.110 178.110 175.701 2.409 RESID 187 (F): CA 62.064 62.064 59.422 2.642 RESID 187 (F): CB 38.873 38.873 37.422 1.450 RESID 187 (F): H 8.787 8.787 8.190 0.597 RESID 188 (A): N 118.568 118.568 122.161 -3.593 RESID 188 (A): HA 4.076 4.076 4.432 -0.356 RESID 188 (A): C 178.312 178.312 179.379 -1.067 RESID 188 (A): CA 54.355 54.355 53.817 0.538 RESID 188 (A): CB 18.958 18.958 19.067 -0.108 RESID 188 (A): H 9.102 9.102 7.619 1.483 RESID 189 (L): N 109.912 109.912 118.422 -8.510 RESID 189 (L): HA 4.397 4.397 4.132 0.265 RESID 189 (L): C 177.467 177.467 178.964 -1.497 RESID 189 (L): CA 53.435 53.435 56.579 -3.144 RESID 189 (L): CB 41.928 41.928 41.515 0.413 RESID 189 (L): H 7.448 7.448 7.871 -0.423 RESID 190 (Q): N 118.822 118.822 118.528 0.294 RESID 190 (Q): HA 4.063 4.063 4.172 -0.109 RESID 190 (Q): C 176.574 176.574 176.567 0.007 RESID 190 (Q): CA 57.898 57.898 58.278 -0.380 RESID 190 (Q): CB 28.201 28.201 29.462 -1.261 RESID 190 (Q): H 7.589 7.589 8.343 -0.754 RESID 191 (T): N 107.881 107.881 111.209 -3.328 RESID 191 (T): HA 4.267 4.267 4.455 -0.188 RESID 191 (T): C 173.935 173.935 174.197 -0.262 RESID 191 (T): CA 61.435 61.435 61.861 -0.426 RESID 191 (T): CB 68.910 68.910 68.467 0.443 RESID 191 (T): H 7.378 7.378 7.525 -0.147 RESID 192 (I): N 120.903 120.903 122.126 -1.223 RESID 192 (I): HA 4.156 4.156 4.359 -0.203 RESID 192 (I): C 175.244 175.244 174.693 0.551 RESID 192 (I): CA 60.808 60.808 59.622 1.186 RESID 192 (I): CB 39.705 39.705 41.556 -1.851 RESID 192 (I): H 7.247 7.247 7.261 -0.014 RESID 193 (N): N 123.645 123.645 122.182 1.463 RESID 193 (N): HA 4.434 4.434 4.556 -0.122 RESID 193 (N): C 173.775 173.775 174.266 -0.491 RESID 193 (N): CA 54.222 54.222 53.339 0.883 RESID 193 (N): CB 38.172 38.172 37.884 0.288 RESID 193 (N): H 8.491 8.491 8.578 -0.087 RESID 194 (A): N 123.573 123.573 126.130 -2.557 RESID 194 (A): HA 4.610 4.610 4.476 0.134 RESID 194 (A): C 177.967 177.967 176.097 1.870 RESID 194 (A): CA 50.876 50.876 50.942 -0.066 RESID 194 (A): CB 20.142 20.142 20.736 -0.594 RESID 194 (A): H 8.028 8.028 7.880 0.148 RESID 195 (L): N 120.688 120.688 121.900 -1.212 RESID 195 (L): HA 4.538 4.538 4.529 0.009 RESID 195 (L): C 175.857 175.857 175.652 0.205 RESID 195 (L): CA 53.843 53.843 54.536 -0.694 RESID 195 (L): CB 44.325 44.325 43.628 0.697 RESID 195 (L): H 8.592 8.592 7.773 0.819 RESID 196 (E): N 125.671 125.671 120.969 4.702 RESID 196 (E): HA 4.751 4.751 4.640 0.111 RESID 196 (E): C 175.517 175.517 175.614 -0.097 RESID 196 (E): CA 54.873 54.873 55.505 -0.632 RESID 196 (E): CB 30.224 30.224 33.585 -3.361 RESID 196 (E): H 9.179 9.179 8.499 0.680 RESID 197 (E): N 126.907 126.907 122.248 4.659 RESID 197 (E): HA 2.522 2.522 3.653 -1.131 RESID 197 (E): C 175.709 175.709 176.643 -0.934 RESID 197 (E): CA 58.585 58.585 56.696 1.889 RESID 197 (E): CB 30.408 30.408 30.020 0.388 RESID 197 (E): H 7.843 7.843 8.851 -1.008 RESID 198 (E): N 113.112 113.112 116.835 -3.723 RESID 198 (E): HA 3.993 3.993 4.242 -0.249 RESID 198 (E): C 176.498 176.498 176.157 0.341 RESID 198 (E): CA 56.136 56.136 56.851 -0.715 RESID 198 (E): CB 29.577 29.577 29.421 0.156 RESID 198 (E): H 8.501 8.501 8.324 0.177 RESID 199 (S): N 114.023 114.023 114.487 -0.464 RESID 199 (S): HA 4.401 4.401 4.411 -0.010 RESID 199 (S): C 177.207 177.207 176.067 1.140 RESID 199 (S): CA 57.608 57.608 57.003 0.605 RESID 199 (S): CB 64.481 64.481 64.218 0.263 RESID 199 (S): H 7.582 7.582 7.528 0.054 RESID 200 (R): HA 4.259 4.259 4.345 -0.086 RESID 200 (R): C 177.821 177.821 177.209 0.612 RESID 200 (R): CA 58.348 58.348 57.575 0.773 RESID 200 (R): CB 29.678 29.678 30.288 -0.610 RESID 201 (G): N 105.077 105.077 106.675 -1.598 RESID 201 (G): C 174.646 174.646 174.282 0.364 RESID 201 (G): CA 44.950 44.950 44.328 0.622 RESID 201 (G): H 8.590 8.590 7.791 0.799 RESID 202 (F): N 122.148 122.148 123.668 -1.520 RESID 202 (F): HA 4.500 4.500 4.697 -0.197 RESID 202 (F): C 172.781 172.781 174.455 -1.674 RESID 202 (F): CA 62.397 62.397 59.779 2.618 RESID 202 (F): CB 36.737 36.737 37.219 -0.482 RESID 202 (F): H 7.728 7.728 7.724 0.004 RESID 203 (P): HA 3.841 3.841 3.863 -0.022 RESID 203 (P): C 178.972 178.972 178.567 0.405 RESID 203 (P): CA 66.509 66.509 65.211 1.298 RESID 203 (P): CB 30.921 30.921 30.846 0.075 RESID 204 (T): N 111.604 111.604 115.779 -4.175 RESID 204 (T): HA 4.007 4.007 3.810 0.197 RESID 204 (T): C 176.296 176.296 176.324 -0.028 RESID 204 (T): CA 65.322 65.322 67.312 -1.990 RESID 204 (T): CB 68.767 68.767 68.491 0.276 RESID 204 (T): H 7.187 7.187 7.738 -0.551 RESID 205 (Q): N 122.378 122.378 120.128 2.250 RESID 205 (Q): HA 3.872 3.872 3.745 0.127 RESID 205 (Q): C 178.210 178.210 178.187 0.023 RESID 205 (Q): CA 58.788 58.788 59.039 -0.252 RESID 205 (Q): CB 28.369 28.369 28.388 -0.019 RESID 205 (Q): H 7.980 7.980 7.971 0.009 RESID 206 (V): N 118.057 118.057 117.736 0.321 RESID 206 (V): HA 3.007 3.007 2.922 0.085 RESID 206 (V): C 177.447 177.447 177.573 -0.126 RESID 206 (V): CA 66.858 66.858 65.089 1.769 RESID 206 (V): CB 31.341 31.341 30.360 0.981 RESID 206 (V): H 7.762 7.762 7.391 0.371 RESID 207 (E): N 116.714 116.714 118.999 -2.285 RESID 207 (E): HA 3.834 3.834 3.814 0.020 RESID 207 (E): C 178.298 178.298 177.346 0.952 RESID 207 (E): CA 58.871 58.871 58.440 0.431 RESID 207 (E): CB 29.666 29.666 29.667 -0.001 RESID 207 (E): H 7.250 7.250 7.693 -0.443 RESID 208 (R): N 115.850 115.850 117.894 -2.044 RESID 208 (R): HA 3.965 3.965 3.995 -0.030 RESID 208 (R): C 178.192 178.192 178.827 -0.635 RESID 208 (R): CA 58.301 58.301 58.020 0.281 RESID 208 (R): CB 30.529 30.529 29.832 0.697 RESID 208 (R): H 7.682 7.682 7.823 -0.141 RESID 209 (I): N 117.625 117.625 118.333 -0.708 RESID 209 (I): HA 3.590 3.590 3.487 0.103 RESID 209 (I): C 177.825 177.825 176.781 1.044 RESID 209 (I): CA 63.884 63.884 64.074 -0.190 RESID 209 (I): CB 38.937 38.937 37.463 1.474 RESID 209 (I): H 7.666 7.666 7.822 -0.156 RESID 210 (F): N 117.262 117.262 116.999 0.263 RESID 210 (F): HA 3.326 3.326 3.633 -0.307 RESID 210 (F): C 176.470 176.470 173.795 2.675 RESID 210 (F): CA 57.305 57.305 54.703 2.602 RESID 210 (F): CB 36.280 36.280 35.700 0.580 RESID 210 (F): H 7.261 7.261 6.646 0.615 RESID 211 (Q): N 121.574 121.574 120.208 1.366 RESID 211 (Q): HA 4.387 4.387 4.644 -0.257 RESID 211 (Q): C 177.577 177.577 175.890 1.687 RESID 211 (Q): CA 55.401 55.401 54.109 1.292 RESID 211 (Q): CB 30.834 30.834 32.017 -1.183 RESID 211 (Q): H 7.556 7.556 7.491 0.065 RESID 212 (E): N 128.757 128.757 125.276 3.481 RESID 212 (E): HA 4.370 4.370 4.143 0.227 RESID 212 (E): C 178.432 178.432 177.990 0.442 RESID 212 (E): CA 59.697 59.697 60.532 -0.835 RESID 212 (E): CB 29.498 29.498 29.302 0.196 RESID 212 (E): H 9.446 9.446 9.134 0.312 RESID 213 (S): N 112.711 112.711 113.703 -0.992 RESID 213 (S): HA 4.218 4.218 4.264 -0.046 RESID 213 (S): C 177.218 177.218 176.646 0.572 RESID 213 (S): CA 61.335 61.335 61.134 0.201 RESID 213 (S): CB 61.683 61.683 62.830 -1.147 RESID 213 (S): H 9.131 9.131 8.699 0.432 RESID 214 (V): N 124.019 124.019 121.115 2.904 RESID 214 (V): HA 3.996 3.996 4.071 -0.075 RESID 214 (V): C 177.443 177.443 176.936 0.507 RESID 214 (V): CA 65.703 65.703 65.092 0.611 RESID 214 (V): CB 32.043 32.043 32.329 -0.286 RESID 214 (V): H 6.995 6.995 8.165 -1.170 RESID 215 (Y): N 120.541 120.541 122.047 -1.506 RESID 215 (Y): HA 3.784 3.784 4.221 -0.437 RESID 215 (Y): C 176.586 176.586 177.130 -0.544 RESID 215 (Y): CA 62.223 62.223 60.023 2.200 RESID 215 (Y): CB 37.549 37.549 38.041 -0.492 RESID 215 (Y): H 8.264 8.264 8.698 -0.434 RESID 216 (K): N 116.192 116.192 118.522 -2.330 RESID 216 (K): HA 3.807 3.807 3.832 -0.025 RESID 216 (K): C 179.735 179.735 178.823 0.912 RESID 216 (K): CA 59.393 59.393 59.032 0.361 RESID 216 (K): CB 32.062 32.062 31.635 0.427 RESID 216 (K): H 8.624 8.624 8.137 0.487 RESID 217 (T): N 117.779 117.779 117.416 0.363 RESID 217 (T): HA 3.982 3.982 3.926 0.056 RESID 217 (T): C 176.848 176.848 176.967 -0.119 RESID 217 (T): CA 66.991 66.991 66.959 0.032 RESID 217 (T): CB 68.827 68.827 68.581 0.246 RESID 217 (T): H 7.903 7.903 7.882 0.021 RESID 218 (Q): N 121.033 121.033 117.212 3.821 RESID 218 (Q): HA 4.433 4.433 4.155 0.278 RESID 218 (Q): C 177.595 177.595 178.503 -0.908 RESID 218 (Q): CA 58.005 58.005 58.585 -0.580 RESID 218 (Q): H 8.594 8.594 8.300 0.294 RESID 219 (Q): N 120.078 120.078 119.865 0.213 RESID 219 (Q): HA 2.580 2.580 4.311 -1.731 RESID 219 (Q): C 177.808 177.808 178.016 -0.208 RESID 219 (Q): CA 58.582 58.582 58.486 0.096 RESID 219 (Q): CB 28.480 28.480 27.911 0.569 RESID 219 (Q): H 8.707 8.707 8.362 0.345 RESID 220 (T): N 115.867 115.867 117.595 -1.728 RESID 220 (T): HA 3.797 3.797 4.241 -0.444 RESID 220 (T): C 175.779 175.779 176.925 -1.146 RESID 220 (T): CA 66.862 66.862 65.784 1.078 RESID 220 (T): CB 68.842 68.842 68.773 0.069 RESID 220 (T): H 7.714 7.714 8.416 -0.702 RESID 221 (I): N 122.715 122.715 121.425 1.290 RESID 221 (I): HA 3.736 3.736 3.912 -0.176 RESID 221 (I): C 179.258 179.258 177.374 1.884 RESID 221 (I): CA 64.899 64.899 65.237 -0.338 RESID 221 (I): CB 38.134 38.134 37.887 0.247 RESID 221 (I): H 7.260 7.260 8.666 -1.406 RESID 222 (W): N 124.800 124.800 122.424 2.376 RESID 222 (W): HA 3.177 3.177 4.131 -0.954 RESID 222 (W): C 177.809 177.809 177.062 0.747 RESID 222 (W): CA 61.153 61.153 61.865 -0.712 RESID 222 (W): CB 26.892 26.892 29.611 -2.720 RESID 222 (W): H 8.346 8.346 7.887 0.459 RESID 223 (K): N 119.636 119.636 117.947 1.689 RESID 223 (K): HA 2.986 2.986 3.683 -0.697 RESID 223 (K): C 178.715 178.715 178.289 0.426 RESID 223 (K): CA 59.402 59.402 58.904 0.498 RESID 223 (K): CB 32.206 32.206 31.650 0.556 RESID 223 (K): H 8.452 8.452 7.807 0.645 RESID 224 (E): N 117.296 117.296 117.501 -0.205 RESID 224 (E): HA 4.000 4.000 4.307 -0.307 RESID 224 (E): C 178.927 178.927 178.436 0.491 RESID 224 (E): CA 58.614 58.614 57.821 0.793 RESID 224 (E): CB 29.631 29.631 29.560 0.071 RESID 224 (E): H 7.671 7.671 7.828 -0.157 RESID 225 (T): N 112.447 112.447 116.540 -4.093 RESID 225 (T): HA 4.154 4.154 4.087 0.067 RESID 225 (T): C 176.056 176.056 176.139 -0.083 RESID 225 (T): CA 64.515 64.515 64.512 0.003 RESID 225 (T): CB 69.687 69.687 68.468 1.219 RESID 225 (T): H 7.949 7.949 7.914 0.035 RESID 226 (R): N 120.816 120.816 118.399 2.417 RESID 226 (R): HA 4.017 4.017 4.008 0.009 RESID 226 (R): C 177.150 177.150 177.899 -0.749 RESID 226 (R): CA 56.576 56.576 58.110 -1.534 RESID 226 (R): CB 29.396 29.396 29.211 0.185 RESID 226 (R): H 7.706 7.706 7.518 0.188 RESID 227 (N): N 117.114 117.114 120.244 -3.130 RESID 227 (N): HA 4.503 4.503 4.655 -0.152 RESID 227 (N): C 175.792 175.792 177.111 -1.319 RESID 227 (N): CA 54.251 54.251 55.608 -1.357 RESID 227 (N): CB 38.374 38.374 39.433 -1.059 RESID 227 (N): H 7.918 7.918 8.105 -0.187 RESID 228 (M): N 118.843 118.843 117.739 1.104 RESID 228 (M): HA 4.364 4.364 4.071 0.293 RESID 228 (M): C 176.832 176.832 178.331 -1.499 RESID 228 (M): CA 56.543 56.543 58.764 -2.220 RESID 228 (M): CB 32.819 32.819 31.540 1.279 RESID 228 (M): H 7.867 7.867 7.723 0.144 RESID 229 (V): N 119.761 119.761 114.904 4.857 RESID 229 (V): HA 3.970 3.970 4.022 -0.052 RESID 229 (V): C 176.577 176.577 178.145 -1.568 RESID 229 (V): CA 63.330 63.330 65.327 -1.997 RESID 229 (V): CB 32.487 32.487 31.252 1.235 RESID 229 (V): H 7.869 7.869 7.442 0.427 RESID 230 (Q): N 122.017 122.017 117.768 4.249 RESID 230 (Q): HA 4.254 4.254 4.140 0.114 RESID 230 (Q): CA 56.242 56.242 57.801 -1.559 RESID 230 (Q): CB 29.082 29.082 28.671 0.412 RESID 230 (Q): H 8.268 8.268 7.728 0.540 RESID 231 (R): HA 4.303 4.303 4.356 -0.053 RESID 231 (R): C 176.603 176.603 176.814 -0.211 RESID 231 (R): CA 56.628 56.628 57.392 -0.764 RESID 232 (Q): N 118.383 118.383 117.401 0.982 RESID 232 (Q): HA 4.229 4.229 4.461 -0.232 RESID 232 (Q): C 175.761 175.761 174.568 1.193 RESID 232 (Q): CA 56.467 56.467 55.946 0.521 RESID 232 (Q): CB 28.828 28.828 29.966 -1.138 RESID 232 (Q): H 8.440 8.440 8.026 0.414 RESID 233 (F): N 120.873 120.873 119.156 1.717 RESID 233 (F): HA 4.622 4.622 4.590 0.032 RESID 233 (F): C 174.973 174.973 174.386 0.587 RESID 233 (F): CA 57.700 57.700 57.855 -0.155 RESID 233 (F): CB 39.624 39.624 41.119 -1.495 RESID 233 (F): H 8.246 8.246 7.883 0.363 RESID 234 (I): N 123.474 123.474 119.441 4.033 RESID 234 (I): HA 4.104 4.104 3.994 0.110 RESID 234 (I): C 174.487 174.487 175.895 -1.408 RESID 234 (I): CA 60.915 60.915 61.119 -0.204 RESID 234 (I): CB 38.948 38.948 39.160 -0.211 RESID 234 (I): H 7.993 7.993 7.585 0.408 N HA C CA CB H RESID 72 (L): 3.445 -0.192 0.740 -0.315 -0.377 0.415 RESID 73 (G): 2.843 ----- 0.207 0.767 ----- 0.668 RESID 74 (S): 0.170 -0.076 -0.248 0.523 -0.499 0.573 RESID 75 (E): 0.793 0.257 0.986 -1.211 0.340 0.176 RESID 76 (E): -1.684 -0.178 0.267 0.414 -0.142 -0.069 RESID 77 (V): -3.324 -0.472 -0.750 0.830 0.289 -0.167 RESID 78 (F): 5.510 -0.222 0.694 -0.772 0.120 -0.074 RESID 79 (L): 7.978 0.175 -0.778 -0.246 -0.413 0.362 RESID 80 (K): -4.074 0.090 -0.525 1.181 -1.655 0.161 RESID 81 (F): -5.792 1.772 -0.173 -1.384 2.571 -0.902 RESID 82 (V): ----- 0.694 2.396 1.596 1.051 -0.019 RESID 83 (I): -0.097 0.811 0.359 0.708 0.173 1.225 RESID 84 (L): 2.719 0.426 -0.033 -0.072 0.938 1.661 RESID 85 (H): ----- 0.702 -0.759 -2.058 2.744 0.880 RESID 86 (A): 2.324 -0.111 3.947 0.658 -1.629 1.213 RESID 87 (E): 10.900 0.017 3.323 2.422 -0.266 1.272 RESID 88 (D): -1.106 0.135 -1.096 0.242 -0.272 1.013 RESID 89 (D): -1.778 0.411 -0.441 -0.730 0.943 0.071 RESID 90 (T): 4.248 -0.176 -1.077 3.857 0.777 -0.306 RESID 91 (D): -1.029 -0.121 1.070 0.260 -1.066 0.246 RESID 92 (E): 3.948 0.578 -0.163 -1.508 0.196 -0.264 RESID 93 (A): -0.372 -0.312 -0.367 0.443 -0.607 0.603 RESID 94 (L): -0.600 -0.218 -0.041 -0.072 1.001 0.873 RESID 95 (R): 0.956 -0.007 1.224 1.202 -0.299 -0.543 RESID 96 (V): 1.338 -0.323 -0.726 -0.110 -0.717 0.565 RESID 97 (Q): 1.653 -0.232 -0.401 0.955 0.036 0.774 RESID 98 (N): -0.937 -0.039 -0.291 0.325 -0.748 0.172 RESID 99 (L): 3.972 0.045 0.724 1.515 0.672 0.088 RESID 100 (L): -3.097 -0.320 0.337 0.481 -0.830 -0.476 RESID 101 (Q): -0.773 -0.102 2.485 3.219 2.591 0.657 RESID 102 (D): -2.261 -0.071 1.672 1.206 -1.482 1.010 RESID 103 (D): -0.984 0.413 0.776 0.115 -0.677 -0.257 RESID 104 (F): -1.506 -0.081 -0.132 0.955 -0.428 -0.044 RESID 105 (G): -1.328 ----- -0.051 2.287 ----- -1.577 RESID 106 (I): 1.230 -0.282 -1.731 0.554 1.550 0.324 RESID 107 (K): -3.327 -0.162 ----- 0.925 2.736 0.409 RESID 108 (P): ----- 0.234 -1.106 -0.395 2.229 ----- RESID 109 (G): 2.124 ----- -1.636 -0.956 ----- -0.259 RESID 110 (I): -9.669 0.160 1.342 0.619 0.963 -0.827 RESID 111 (I): -3.946 0.890 1.202 0.472 -1.062 0.276 RESID 112 (F): 0.066 -0.034 0.936 0.815 1.007 1.327 RESID 113 (A): ----- -0.155 ----- 1.359 0.941 1.155 RESID 114 (E): ----- -0.027 -0.351 0.313 -0.852 -0.204 RESID 115 (M): -1.279 -0.117 -0.254 0.755 -0.756 -0.045 RESID 116 (P): ----- -0.265 1.027 1.022 -1.052 ----- RESID 117 (H): ----- -0.112 1.467 -0.315 -0.079 0.333 RESID 118 (G): -0.122 ----- ----- 0.127 ----- -0.229 RESID 119 (R): -1.477 ----- ----- ----- ----- 0.104 RESID 120 (Q): ----- ----- ----- ----- -0.294 -0.254 RESID 121 (H): ----- 0.109 ----- 0.568 -0.702 ----- RESID 122 (L): 5.662 -0.070 ----- -0.615 -0.371 0.026 RESID 123 (Q): -1.245 ----- ----- ----- 2.430 -0.144 RESID 124 (N): ----- -1.126 ----- ----- ----- ----- RESID 125 (L): ----- -0.473 0.960 -0.213 -0.994 ----- RESID 126 (D): 2.155 0.013 0.692 1.129 0.369 -0.682 RESID 127 (D): ----- 0.146 ----- -0.166 -1.088 ----- RESID 128 (A): ----- -0.170 ----- -0.714 -0.294 ----- RESID 129 (V): -2.218 1.215 ----- 0.637 2.685 -0.027 RESID 130 (N): ----- -0.963 ----- ----- 0.181 -0.617 RESID 131 (G): ----- ----- -0.628 -0.366 ----- ----- RESID 132 (S): -5.060 -0.128 -0.339 -1.536 0.737 -0.344 RESID 133 (A): -1.925 -0.278 2.624 2.144 -1.688 -1.198 RESID 134 (W): 0.508 0.685 2.822 2.704 0.617 0.228 RESID 135 (T): 10.902 0.140 -0.895 1.789 -1.808 0.868 RESID 136 (I): 2.661 0.019 -0.238 0.288 2.395 1.266 RESID 137 (L): -1.896 0.018 -2.254 -0.963 -0.607 0.412 RESID 138 (L): 0.688 0.361 -1.566 0.875 1.144 -0.210 RESID 139 (L): -0.245 -0.605 -2.275 0.873 0.165 0.837 RESID 140 (T): 0.296 0.219 0.901 -0.391 0.863 -0.553 RESID 141 (E): -2.106 0.341 1.653 -1.071 -0.404 0.530 RESID 142 (N): 1.451 -0.171 -0.055 0.832 -0.068 0.040 RESID 143 (F): -5.440 0.056 0.990 0.925 0.846 -0.374 RESID 144 (L): -0.199 0.018 -1.076 -0.554 0.993 -0.860 RESID 145 (R): -1.500 0.029 -1.467 0.666 2.040 0.032 RESID 146 (D): -5.102 0.432 -0.854 -1.597 1.611 0.009 RESID 147 (T): 0.747 0.455 0.428 -0.255 0.216 0.566 RESID 148 (W): -1.171 0.335 -1.155 -1.255 1.617 -0.172 RESID 149 (C): -6.134 0.279 -2.488 -4.068 -0.856 -0.513 RESID 150 (N): -0.503 0.806 -2.016 -3.559 1.917 0.170 RESID 151 (F): 3.647 -0.531 ----- 2.349 0.001 -0.864 RESID 152 (Q): -9.551 -0.011 -1.998 -1.474 -1.070 -0.015 RESID 153 (F): 0.397 0.009 -0.732 -1.770 -2.177 -0.975 RESID 154 (Y): 2.629 0.013 0.222 1.619 -1.466 -0.610 RESID 155 (T): -2.521 -0.172 1.453 3.085 0.787 0.436 RESID 156 (S): 2.915 0.464 0.231 0.785 0.876 1.528 RESID 157 (L): 0.427 -0.100 0.471 1.137 -0.081 0.270 RESID 158 (M): 1.125 0.849 2.249 -1.299 ----- 0.854 RESID 159 (N): 2.307 0.005 0.271 0.757 -1.626 1.013 RESID 160 (S): -0.641 0.392 4.445 1.168 0.054 0.179 RESID 161 (V): 3.635 -0.292 -0.379 2.846 0.757 1.561 RESID 162 (N): -2.299 0.208 -0.912 -0.095 -0.631 0.195 RESID 163 (R): -1.035 0.281 1.504 1.096 0.577 0.827 RESID 164 (Q): -3.896 0.564 -1.345 -0.798 1.520 0.677 RESID 165 (H): 1.317 -0.140 1.024 1.070 1.837 -0.361 RESID 166 (K): 8.703 -0.108 -0.382 2.153 1.088 0.639 RESID 167 (Y): -2.520 0.938 -3.676 -2.868 1.075 1.071 RESID 168 (N): 9.382 0.702 -0.180 0.173 3.148 1.003 RESID 169 (S): 2.113 0.197 -0.541 1.005 -0.190 -0.346 RESID 170 (V): -1.832 0.497 0.974 -1.466 0.050 -0.250 RESID 171 (I): -2.929 -0.059 0.517 -0.802 -1.170 0.029 RESID 172 (P): ----- -0.131 -1.301 0.239 0.999 ----- RESID 173 (M): -2.765 0.817 -1.370 -2.072 1.599 0.848 RESID 174 (R): 5.286 0.174 0.102 -0.146 -0.805 0.165 RESID 175 (P): ----- 0.287 -1.030 -0.450 0.909 ----- RESID 176 (L): -3.508 -0.770 -0.777 1.585 2.512 -0.359 RESID 177 (N): -4.943 0.176 -2.153 -2.039 0.797 -1.050 RESID 178 (N): -0.540 -0.701 ----- 3.100 -1.424 0.821 RESID 179 (P): ----- -0.009 1.783 0.178 -0.613 ----- RESID 180 (L): -1.307 -0.454 -0.359 0.621 -0.640 -0.338 RESID 181 (P): ----- -0.265 1.037 1.256 -0.258 ----- RESID 182 (R): 5.670 -0.232 1.133 1.062 0.018 0.500 RESID 183 (E): -0.483 0.072 -0.429 0.185 -0.664 1.073 RESID 184 (R): 1.149 -0.204 -0.730 -0.291 -1.097 -0.481 RESID 185 (T): 0.574 -0.532 -0.269 1.676 -0.095 -0.064 RESID 186 (P): ----- -0.291 ----- 1.038 0.827 ----- RESID 187 (F): 6.602 -0.134 2.409 2.642 1.450 0.597 RESID 188 (A): -3.593 -0.356 -1.067 0.538 -0.108 1.483 RESID 189 (L): -8.510 0.265 -1.497 -3.144 0.413 -0.423 RESID 190 (Q): 0.294 -0.109 0.007 -0.380 -1.261 -0.754 RESID 191 (T): -3.328 -0.188 -0.262 -0.426 0.443 -0.147 RESID 192 (I): -1.223 -0.203 0.551 1.186 -1.851 -0.014 RESID 193 (N): 1.463 -0.122 -0.491 0.883 0.288 -0.087 RESID 194 (A): -2.557 0.134 1.870 -0.066 -0.594 0.148 RESID 195 (L): -1.212 0.009 0.205 -0.694 0.697 0.819 RESID 196 (E): 4.702 0.111 -0.097 -0.632 -3.361 0.680 RESID 197 (E): 4.659 -1.131 -0.934 1.889 0.388 -1.008 RESID 198 (E): -3.723 -0.249 0.341 -0.715 0.156 0.177 RESID 199 (S): -0.464 -0.010 1.140 0.605 0.263 0.054 RESID 200 (R): ----- -0.086 0.612 0.773 -0.610 ----- RESID 201 (G): -1.598 ----- 0.364 0.622 ----- 0.799 RESID 202 (F): -1.520 -0.197 -1.674 2.618 -0.482 0.004 RESID 203 (P): ----- -0.022 0.405 1.298 0.075 ----- RESID 204 (T): -4.175 0.197 -0.028 -1.990 0.276 -0.551 RESID 205 (Q): 2.250 0.127 0.023 -0.252 -0.019 0.009 RESID 206 (V): 0.321 0.085 -0.126 1.769 0.981 0.371 RESID 207 (E): -2.285 0.020 0.952 0.431 -0.001 -0.443 RESID 208 (R): -2.044 -0.030 -0.635 0.281 0.697 -0.141 RESID 209 (I): -0.708 0.103 1.044 -0.190 1.474 -0.156 RESID 210 (F): 0.263 -0.307 2.675 2.602 0.580 0.615 RESID 211 (Q): 1.366 -0.257 1.687 1.292 -1.183 0.065 RESID 212 (E): 3.481 0.227 0.442 -0.835 0.196 0.312 RESID 213 (S): -0.992 -0.046 0.572 0.201 -1.147 0.432 RESID 214 (V): 2.904 -0.075 0.507 0.611 -0.286 -1.170 RESID 215 (Y): -1.506 -0.437 -0.544 2.200 -0.492 -0.434 RESID 216 (K): -2.330 -0.025 0.912 0.361 0.427 0.487 RESID 217 (T): 0.363 0.056 -0.119 0.032 0.246 0.021 RESID 218 (Q): 3.821 0.278 -0.908 -0.580 ----- 0.294 RESID 219 (Q): 0.213 -1.731 -0.208 0.096 0.569 0.345 RESID 220 (T): -1.728 -0.444 -1.146 1.078 0.069 -0.702 RESID 221 (I): 1.290 -0.176 1.884 -0.338 0.247 -1.406 RESID 222 (W): 2.376 -0.954 0.747 -0.712 -2.720 0.459 RESID 223 (K): 1.689 -0.697 0.426 0.498 0.556 0.645 RESID 224 (E): -0.205 -0.307 0.491 0.793 0.071 -0.157 RESID 225 (T): -4.093 0.067 -0.083 0.003 1.219 0.035 RESID 226 (R): 2.417 0.009 -0.749 -1.534 0.185 0.188 RESID 227 (N): -3.130 -0.152 -1.319 -1.357 -1.059 -0.187 RESID 228 (M): 1.104 0.293 -1.499 -2.220 1.279 0.144 RESID 229 (V): 4.857 -0.052 -1.568 -1.997 1.235 0.427 RESID 230 (Q): 4.249 0.114 ----- -1.559 0.412 0.540 RESID 231 (R): ----- -0.053 -0.211 -0.764 ----- ----- RESID 232 (Q): 0.982 -0.232 1.193 0.521 -1.138 0.414 RESID 233 (F): 1.717 0.032 0.587 -0.155 -1.495 0.363 RESID 234 (I): 4.033 0.110 -1.408 -0.204 -0.211 0.408 DATA CS_STAT_INFO N RMS: 3.480 ppm Count: 140 Average Difference: -0.093 +/- 3.492 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 167 Average Difference: 0.010 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 1.274 ppm Count: 147 Average Difference: -0.085 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 159 Average Difference: -0.248 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 153 Average Difference: -0.139 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 147 Average Difference: -0.156 +/- 0.629 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.663 -0.195 RESID 71 (P): C 176.962 176.962 177.112 -0.150 RESID 71 (P): CA 63.105 63.105 62.256 0.849 RESID 71 (P): CB 32.338 32.338 33.025 -0.687 RESID 72 (L): N 122.020 122.020 122.874 -0.854 RESID 72 (L): HA 4.351 4.351 4.293 0.058 RESID 72 (L): C 177.920 177.920 177.788 0.132 RESID 72 (L): CA 55.418 55.418 56.054 -0.636 RESID 72 (L): CB 42.186 42.186 42.082 0.104 RESID 72 (L): H 8.595 8.595 8.439 0.156 RESID 73 (G): N 110.197 110.197 107.883 2.314 RESID 73 (G): C 174.348 174.348 173.122 1.226 RESID 73 (G): CA 45.334 45.334 44.781 0.553 RESID 73 (G): H 8.542 8.542 8.139 0.403 RESID 74 (S): N 115.475 115.475 116.904 -1.429 RESID 74 (S): HA 4.450 4.450 4.575 -0.125 RESID 74 (S): C 174.565 174.565 173.826 0.739 RESID 74 (S): CA 58.570 58.570 57.348 1.222 RESID 74 (S): CB 63.898 63.898 65.487 -1.589 RESID 74 (S): H 8.229 8.229 8.177 0.052 RESID 75 (E): N 122.107 122.107 120.940 1.167 RESID 75 (E): HA 4.368 4.368 4.100 0.268 RESID 75 (E): C 176.281 176.281 175.420 0.861 RESID 75 (E): CA 56.552 56.552 57.704 -1.152 RESID 75 (E): CB 30.276 30.276 30.289 -0.013 RESID 75 (E): H 8.566 8.566 8.524 0.042 RESID 76 (E): N 122.031 122.031 123.596 -1.565 RESID 76 (E): HA 4.438 4.438 4.738 -0.300 RESID 76 (E): C 175.709 175.709 175.496 0.213 RESID 76 (E): CA 56.644 56.644 55.602 1.042 RESID 76 (E): CB 30.639 30.639 31.269 -0.630 RESID 76 (E): H 8.454 8.454 8.543 -0.089 RESID 77 (V): N 121.821 121.821 122.940 -1.119 RESID 77 (V): HA 4.201 4.201 4.435 -0.234 RESID 77 (V): C 173.726 173.726 173.594 0.132 RESID 77 (V): CA 61.275 61.275 62.152 -0.877 RESID 77 (V): CB 34.463 34.463 34.048 0.415 RESID 77 (V): H 8.307 8.307 8.502 -0.195 RESID 78 (F): N 127.881 127.881 121.866 6.015 RESID 78 (F): HA 3.830 3.830 4.516 -0.686 RESID 78 (F): C 175.289 175.289 174.655 0.634 RESID 78 (F): CA 55.571 55.571 56.396 -0.825 RESID 78 (F): CB 38.141 38.141 38.314 -0.173 RESID 78 (F): H 8.450 8.450 8.529 -0.079 RESID 79 (L): N 128.836 128.836 121.073 7.763 RESID 79 (L): HA 3.882 3.882 3.532 0.350 RESID 79 (L): C 176.524 176.524 176.614 -0.090 RESID 79 (L): CA 54.976 54.976 55.578 -0.602 RESID 79 (L): CB 42.313 42.313 42.442 -0.129 RESID 79 (L): H 7.563 7.563 7.216 0.347 RESID 80 (K): N 117.990 117.990 124.310 -6.320 RESID 80 (K): HA 4.242 4.242 4.063 0.179 RESID 80 (K): C 175.996 175.996 176.297 -0.301 RESID 80 (K): CA 60.912 60.912 59.560 1.352 RESID 80 (K): CB 32.044 32.044 33.761 -1.717 RESID 80 (K): H 8.391 8.391 8.129 0.262 RESID 81 (F): N 106.529 106.529 113.070 -6.541 RESID 81 (F): HA 6.391 6.391 4.698 1.693 RESID 81 (F): C 172.583 172.583 172.785 -0.202 RESID 81 (F): CA 55.220 55.220 56.416 -1.196 RESID 81 (F): CB 42.967 42.967 40.778 2.189 RESID 81 (F): H 6.761 6.761 7.605 -0.844 RESID 82 (V): HA 4.995 4.995 4.640 0.355 RESID 82 (V): C 176.693 176.693 174.131 2.562 RESID 82 (V): CA 60.222 60.222 58.582 1.640 RESID 82 (V): CB 36.508 36.508 34.861 1.647 RESID 82 (V): H 7.792 7.792 7.752 0.040 RESID 83 (I): N 124.817 124.817 123.330 1.487 RESID 83 (I): HA 4.943 4.943 4.164 0.779 RESID 83 (I): C 174.354 174.354 173.940 0.414 RESID 83 (I): CA 60.694 60.694 59.781 0.913 RESID 83 (I): CB 38.611 38.611 38.189 0.422 RESID 83 (I): H 9.025 9.025 7.949 1.076 RESID 84 (L): N 132.312 132.312 129.073 3.239 RESID 84 (L): HA 4.667 4.667 4.088 0.579 RESID 84 (L): C 175.232 175.232 175.174 0.058 RESID 84 (L): CA 55.291 55.291 55.422 -0.131 RESID 84 (L): CB 42.706 42.706 41.634 1.072 RESID 84 (L): H 10.066 10.066 8.132 1.934 RESID 85 (H): HA 5.573 5.573 4.683 0.890 RESID 85 (H): C 172.642 172.642 173.264 -0.622 RESID 85 (H): CA 51.307 51.307 53.478 -2.171 RESID 85 (H): CB 34.598 34.598 31.706 2.893 RESID 85 (H): H 8.988 8.988 8.095 0.893 RESID 86 (A): N 123.524 123.524 122.172 1.352 RESID 86 (A): HA 4.543 4.543 4.709 -0.166 RESID 86 (A): C 181.404 181.404 176.980 4.424 RESID 86 (A): CA 51.443 51.443 50.474 0.969 RESID 86 (A): CB 18.995 18.995 20.625 -1.630 RESID 86 (A): H 9.436 9.436 8.796 0.640 RESID 87 (E): N 129.719 129.719 119.016 10.703 RESID 87 (E): HA 4.001 4.001 4.018 -0.017 RESID 87 (E): C 179.956 179.956 177.121 2.835 RESID 87 (E): CA 61.029 61.029 58.832 2.197 RESID 87 (E): CB 29.373 29.373 29.620 -0.247 RESID 87 (E): H 9.922 9.922 8.756 1.166 RESID 88 (D): N 117.980 117.980 119.259 -1.279 RESID 88 (D): HA 4.695 4.695 4.554 0.141 RESID 88 (D): C 175.596 175.596 175.765 -0.169 RESID 88 (D): CA 56.427 56.427 55.797 0.630 RESID 88 (D): CB 40.671 40.671 41.114 -0.443 RESID 88 (D): H 9.212 9.212 8.478 0.734 RESID 89 (D): N 116.739 116.739 115.444 1.295 RESID 89 (D): HA 5.377 5.377 4.694 0.683 RESID 89 (D): C 175.723 175.723 176.464 -0.741 RESID 89 (D): CA 53.345 53.345 52.812 0.533 RESID 89 (D): CB 41.907 41.907 39.687 2.220 RESID 89 (D): H 7.794 7.794 8.312 -0.518 RESID 90 (T): N 118.331 118.331 114.888 3.443 RESID 90 (T): HA 3.307 3.307 3.349 -0.042 RESID 90 (T): C 174.378 174.378 175.408 -1.030 RESID 90 (T): CA 68.635 68.635 64.805 3.830 RESID 90 (T): CB 69.205 69.205 68.602 0.603 RESID 90 (T): H 7.605 7.605 7.951 -0.346 RESID 91 (D): N 119.419 119.419 120.173 -0.754 RESID 91 (D): HA 4.367 4.367 4.479 -0.112 RESID 91 (D): C 178.972 178.972 177.934 1.038 RESID 91 (D): CA 58.174 58.174 57.637 0.537 RESID 91 (D): CB 39.565 39.565 40.319 -0.754 RESID 91 (D): H 8.708 8.708 8.505 0.203 RESID 92 (E): N 124.598 124.598 120.908 3.690 RESID 92 (E): HA 4.626 4.626 4.108 0.518 RESID 92 (E): C 177.696 177.696 178.226 -0.530 RESID 92 (E): CA 57.870 57.870 58.927 -1.057 RESID 92 (E): CB 29.396 29.396 29.294 0.102 RESID 92 (E): H 7.833 7.833 7.970 -0.137 RESID 93 (A): N 121.509 121.509 121.786 -0.277 RESID 93 (A): HA 3.799 3.799 4.097 -0.298 RESID 93 (A): C 178.965 178.965 179.321 -0.356 RESID 93 (A): CA 55.630 55.630 55.203 0.427 RESID 93 (A): CB 17.944 17.944 18.545 -0.601 RESID 93 (A): H 8.407 8.407 7.782 0.625 RESID 94 (L): N 119.066 119.066 119.661 -0.595 RESID 94 (L): HA 4.017 4.017 4.210 -0.193 RESID 94 (L): C 178.508 178.508 178.496 0.012 RESID 94 (L): CA 57.768 57.768 57.760 0.008 RESID 94 (L): CB 42.130 42.130 41.151 0.979 RESID 94 (L): H 8.436 8.436 7.569 0.867 RESID 95 (R): N 120.555 120.555 119.803 0.752 RESID 95 (R): HA 3.992 3.992 4.017 -0.025 RESID 95 (R): C 180.277 180.277 178.998 1.279 RESID 95 (R): CA 60.067 60.067 58.832 1.235 RESID 95 (R): CB 29.175 29.175 29.424 -0.249 RESID 95 (R): H 7.856 7.856 8.398 -0.542 RESID 96 (V): N 120.718 120.718 119.516 1.202 RESID 96 (V): HA 3.524 3.524 3.894 -0.370 RESID 96 (V): C 176.850 176.850 177.878 -1.028 RESID 96 (V): CA 66.850 66.850 66.254 0.596 RESID 96 (V): CB 31.434 31.434 31.720 -0.286 RESID 96 (V): H 8.248 8.248 7.669 0.579 RESID 97 (Q): N 121.635 121.635 119.678 1.957 RESID 97 (Q): HA 3.792 3.792 4.053 -0.261 RESID 97 (Q): C 177.862 177.862 178.318 -0.456 RESID 97 (Q): CA 60.233 60.233 59.176 1.057 RESID 97 (Q): CB 27.897 27.897 27.874 0.023 RESID 97 (Q): H 8.973 8.973 8.169 0.804 RESID 98 (N): N 116.684 116.684 118.508 -1.824 RESID 98 (N): HA 4.526 4.526 4.583 -0.057 RESID 98 (N): C 176.429 176.429 177.218 -0.789 RESID 98 (N): CA 56.129 56.129 55.772 0.357 RESID 98 (N): CB 37.819 37.819 38.475 -0.656 RESID 98 (N): H 8.465 8.465 8.297 0.168 RESID 99 (L): N 122.785 122.785 119.401 3.384 RESID 99 (L): HA 4.342 4.342 4.257 0.085 RESID 99 (L): C 179.296 179.296 178.400 0.896 RESID 99 (L): CA 58.282 58.282 57.088 1.194 RESID 99 (L): CB 43.059 43.059 42.172 0.887 RESID 99 (L): H 8.140 8.140 7.581 0.559 RESID 100 (L): N 117.443 117.443 120.417 -2.974 RESID 100 (L): HA 4.004 4.004 4.330 -0.326 RESID 100 (L): C 179.062 179.062 178.934 0.128 RESID 100 (L): CA 58.304 58.304 57.666 0.638 RESID 100 (L): CB 41.189 41.189 41.992 -0.803 RESID 100 (L): H 8.371 8.371 8.812 -0.441 RESID 101 (Q): N 114.953 114.953 116.245 -1.292 RESID 101 (Q): HA 4.187 4.187 4.249 -0.062 RESID 101 (Q): C 177.814 177.814 175.577 2.237 RESID 101 (Q): CA 59.512 59.512 56.602 2.909 RESID 101 (Q): CB 29.994 29.994 27.320 2.674 RESID 101 (Q): H 8.531 8.531 7.890 0.641 RESID 102 (D): N 117.937 117.937 120.558 -2.621 RESID 102 (D): HA 4.532 4.532 4.598 -0.066 RESID 102 (D): C 177.576 177.576 175.868 1.708 RESID 102 (D): CA 56.543 56.543 55.377 1.166 RESID 102 (D): CB 40.049 40.049 41.657 -1.608 RESID 102 (D): H 9.018 9.018 8.407 0.611 RESID 103 (D): N 118.802 118.802 120.273 -1.471 RESID 103 (D): HA 4.538 4.538 4.152 0.386 RESID 103 (D): C 178.115 178.115 177.327 0.788 RESID 103 (D): CA 56.612 56.612 56.305 0.307 RESID 103 (D): CB 39.856 39.856 40.689 -0.833 RESID 103 (D): H 7.950 7.950 8.267 -0.317 RESID 104 (F): N 112.778 112.778 116.701 -3.923 RESID 104 (F): HA 4.625 4.625 4.631 -0.006 RESID 104 (F): C 176.336 176.336 176.559 -0.223 RESID 104 (F): CA 58.303 58.303 58.009 0.294 RESID 104 (F): CB 40.282 40.282 40.404 -0.122 RESID 104 (F): H 7.181 7.181 7.313 -0.132 RESID 105 (G): N 108.053 108.053 109.009 -0.956 RESID 105 (G): C 174.593 174.593 174.356 0.237 RESID 105 (G): CA 47.237 47.237 44.982 2.255 RESID 105 (G): H 6.783 6.783 8.251 -1.468 RESID 106 (I): N 124.005 124.005 122.127 1.878 RESID 106 (I): HA 3.837 3.837 4.112 -0.275 RESID 106 (I): C 172.315 172.315 174.307 -1.992 RESID 106 (I): CA 60.252 60.252 59.724 0.528 RESID 106 (I): CB 36.494 36.494 34.873 1.621 RESID 106 (I): H 8.682 8.682 7.928 0.754 RESID 107 (K): N 121.927 121.927 123.086 -1.159 RESID 107 (K): HA 4.697 4.697 4.934 -0.237 RESID 107 (K): CA 53.101 53.101 52.279 0.822 RESID 107 (K): CB 35.257 35.257 32.636 2.621 RESID 107 (K): H 8.084 8.084 7.768 0.316 RESID 108 (P): HA 4.699 4.699 4.489 0.210 RESID 108 (P): C 174.803 174.803 175.586 -0.783 RESID 108 (P): CA 62.155 62.155 62.419 -0.264 RESID 108 (P): CB 34.658 34.658 33.040 1.618 RESID 109 (G): N 109.491 109.491 107.368 2.123 RESID 109 (G): C 171.469 171.469 172.718 -1.249 RESID 109 (G): CA 43.517 43.517 44.141 -0.624 RESID 109 (G): H 7.983 7.983 8.239 -0.256 RESID 110 (I): N 113.678 113.678 123.699 -10.021 RESID 110 (I): HA 4.804 4.804 4.362 0.442 RESID 110 (I): C 174.798 174.798 174.082 0.716 RESID 110 (I): CA 59.955 59.955 59.960 -0.005 RESID 110 (I): CB 43.231 43.231 41.866 1.365 RESID 110 (I): H 7.176 7.176 8.321 -1.145 RESID 111 (I): N 115.809 115.809 121.591 -5.782 RESID 111 (I): HA 5.144 5.144 4.121 1.023 RESID 111 (I): C 177.098 177.098 175.100 1.998 RESID 111 (I): CA 60.036 60.036 59.810 0.226 RESID 111 (I): CB 38.631 38.631 39.348 -0.717 RESID 111 (I): H 8.371 8.371 8.048 0.323 RESID 112 (F): N 123.974 123.974 121.057 2.917 RESID 112 (F): HA 4.223 4.223 4.338 -0.115 RESID 112 (F): C 177.023 177.023 175.592 1.431 RESID 112 (F): CA 61.757 61.757 59.851 1.906 RESID 112 (F): CB 40.379 40.379 39.736 0.643 RESID 112 (F): H 9.410 9.410 7.788 1.622 RESID 113 (A): HA 4.164 4.164 4.372 -0.208 RESID 113 (A): CA 54.431 54.431 53.451 0.980 RESID 113 (A): CB 19.709 19.709 18.825 0.884 RESID 113 (A): H 9.707 9.707 8.579 1.128 RESID 114 (E): HA 4.380 4.380 4.399 -0.019 RESID 114 (E): C 176.521 176.521 176.423 0.098 RESID 114 (E): CA 55.915 55.915 55.741 0.174 RESID 114 (E): CB 30.180 30.180 30.711 -0.531 RESID 114 (E): H 7.804 7.804 7.496 0.308 RESID 115 (M): N 121.325 121.325 121.876 -0.551 RESID 115 (M): HA 4.303 4.303 4.086 0.217 RESID 115 (M): C 173.968 173.968 173.909 0.059 RESID 115 (M): CA 55.062 55.062 55.059 0.003 RESID 115 (M): CB 31.976 31.976 32.770 -0.794 RESID 115 (M): H 7.514 7.514 7.329 0.185 RESID 116 (P): HA 4.292 4.292 4.449 -0.157 RESID 116 (P): C 176.829 176.829 175.364 1.465 RESID 116 (P): CA 63.807 63.807 62.892 0.915 RESID 116 (P): CB 31.459 31.459 30.214 1.245 RESID 117 (H): HA 4.680 4.680 4.849 -0.169 RESID 117 (H): C 175.685 175.685 175.569 0.116 RESID 117 (H): CA 55.391 55.391 53.576 1.815 RESID 117 (H): CB 29.986 29.986 30.702 -0.716 RESID 117 (H): H 8.366 8.366 7.759 0.607 RESID 118 (G): N 108.899 108.899 107.111 1.788 RESID 118 (G): CA 45.325 45.325 44.752 0.574 RESID 118 (G): H 8.450 8.450 8.670 -0.220 RESID 119 (R): N 118.493 118.493 120.188 -1.695 RESID 119 (R): H 8.340 8.340 8.433 -0.093 RESID 120 (Q): CB 29.683 29.683 29.631 0.052 RESID 120 (Q): H 7.925 7.925 8.321 -0.396 RESID 121 (H): HA 4.523 4.523 4.677 -0.154 RESID 121 (H): CA 56.604 56.604 55.545 1.059 RESID 121 (H): CB 30.351 30.351 30.777 -0.426 RESID 122 (L): N 121.248 121.248 123.346 -2.098 RESID 122 (L): HA 4.217 4.217 4.422 -0.205 RESID 122 (L): CA 55.093 55.093 54.153 0.940 RESID 122 (L): CB 41.911 41.911 41.550 0.361 RESID 122 (L): H 7.991 7.991 8.530 -0.539 RESID 123 (Q): N 120.331 120.331 119.752 0.579 RESID 123 (Q): CB 29.674 29.674 29.361 0.313 RESID 123 (Q): H 8.324 8.324 7.981 0.343 RESID 124 (N): HA 3.904 3.904 4.290 -0.386 RESID 125 (L): HA 3.585 3.585 4.456 -0.871 RESID 125 (L): C 178.480 178.480 177.777 0.703 RESID 125 (L): CA 57.197 57.197 55.398 1.799 RESID 125 (L): CB 40.425 40.425 41.288 -0.863 RESID 126 (D): N 118.356 118.356 120.604 -2.248 RESID 126 (D): HA 4.423 4.423 4.407 0.016 RESID 126 (D): C 179.291 179.291 178.350 0.941 RESID 126 (D): CA 57.729 57.729 57.675 0.054 RESID 126 (D): CB 40.101 40.101 40.673 -0.572 RESID 126 (D): H 7.786 7.786 8.253 -0.467 RESID 127 (D): HA 4.535 4.535 4.399 0.136 RESID 127 (D): CA 56.882 56.882 57.378 -0.496 RESID 127 (D): CB 39.678 39.678 39.939 -0.261 RESID 128 (A): HA 3.996 3.996 4.364 -0.368 RESID 128 (A): CA 54.072 54.072 55.155 -1.083 RESID 128 (A): CB 18.621 18.621 18.922 -0.301 RESID 129 (V): N 113.952 113.952 111.507 2.445 RESID 129 (V): HA 5.338 5.338 4.158 1.180 RESID 129 (V): CA 62.445 62.445 61.234 1.211 RESID 129 (V): CB 33.008 33.008 29.694 3.314 RESID 129 (V): H 7.791 7.791 7.776 0.015 RESID 130 (N): HA 4.230 4.230 5.017 -0.787 RESID 130 (N): CB 41.594 41.594 41.308 0.286 RESID 130 (N): H 7.120 7.120 8.086 -0.966 RESID 131 (G): C 172.482 172.482 173.942 -1.460 RESID 131 (G): CA 45.545 45.545 46.045 -0.500 RESID 132 (S): N 111.392 111.392 115.606 -4.214 RESID 132 (S): HA 4.401 4.401 4.553 -0.152 RESID 132 (S): C 172.693 172.693 173.356 -0.663 RESID 132 (S): CA 55.450 55.450 56.978 -1.528 RESID 132 (S): CB 66.854 66.854 65.937 0.917 RESID 132 (S): H 7.189 7.189 7.803 -0.614 RESID 133 (A): N 121.359 121.359 122.755 -1.396 RESID 133 (A): HA 4.435 4.435 4.030 0.405 RESID 133 (A): C 177.717 177.717 175.319 2.398 RESID 133 (A): CA 53.160 53.160 51.719 1.441 RESID 133 (A): CB 18.578 18.578 19.723 -1.145 RESID 133 (A): H 6.930 6.930 8.326 -1.396 RESID 134 (W): N 114.958 114.958 114.002 0.956 RESID 134 (W): HA 5.855 5.855 5.256 0.599 RESID 134 (W): C 177.146 177.146 174.831 2.315 RESID 134 (W): CA 58.416 58.416 56.196 2.220 RESID 134 (W): CB 32.868 32.868 32.224 0.644 RESID 134 (W): H 7.872 7.872 7.531 0.341 RESID 135 (T): N 121.820 121.820 109.019 12.801 RESID 135 (T): HA 5.278 5.278 5.242 0.036 RESID 135 (T): C 173.684 173.684 173.804 -0.120 RESID 135 (T): CA 62.154 62.154 60.029 2.125 RESID 135 (T): CB 69.761 69.761 72.078 -2.317 RESID 135 (T): H 8.979 8.979 9.293 -0.314 RESID 136 (I): N 128.878 128.878 121.696 7.182 RESID 136 (I): HA 4.946 4.946 5.312 -0.366 RESID 136 (I): C 175.262 175.262 174.870 0.392 RESID 136 (I): CA 59.626 59.626 58.728 0.898 RESID 136 (I): CB 39.775 39.775 40.291 -0.516 RESID 136 (I): H 9.521 9.521 8.029 1.492 RESID 137 (L): N 126.554 126.554 124.549 2.005 RESID 137 (L): HA 4.786 4.786 4.798 -0.012 RESID 137 (L): C 173.786 173.786 176.035 -2.249 RESID 137 (L): CA 52.498 52.498 52.846 -0.348 RESID 137 (L): CB 41.216 41.216 42.341 -1.125 RESID 137 (L): H 8.539 8.539 8.275 0.264 RESID 138 (L): N 126.236 126.236 124.784 1.452 RESID 138 (L): HA 4.312 4.312 4.146 0.166 RESID 138 (L): C 173.751 173.751 176.275 -2.524 RESID 138 (L): CA 54.761 54.761 54.000 0.761 RESID 138 (L): CB 41.669 41.669 40.335 1.334 RESID 138 (L): H 7.954 7.954 7.618 0.336 RESID 139 (L): N 126.937 126.937 127.977 -1.040 RESID 139 (L): HA 3.632 3.632 4.215 -0.583 RESID 139 (L): C 173.927 173.927 176.440 -2.513 RESID 139 (L): CA 56.748 56.748 55.087 1.661 RESID 139 (L): CB 40.962 40.962 40.884 0.078 RESID 139 (L): H 8.737 8.737 8.106 0.631 RESID 140 (T): N 116.658 116.658 117.269 -0.611 RESID 140 (T): HA 4.846 4.846 4.616 0.230 RESID 140 (T): C 175.516 175.516 174.663 0.853 RESID 140 (T): CA 59.850 59.850 60.507 -0.657 RESID 140 (T): CB 73.512 73.512 72.401 1.111 RESID 140 (T): H 7.223 7.223 7.773 -0.550 RESID 141 (E): N 120.916 120.916 123.244 -2.328 RESID 141 (E): HA 4.151 4.151 3.924 0.227 RESID 141 (E): C 179.685 179.685 177.709 1.976 RESID 141 (E): CA 60.026 60.026 61.050 -1.024 RESID 141 (E): CB 28.761 28.761 29.504 -0.743 RESID 141 (E): H 9.694 9.694 9.084 0.610 RESID 142 (N): N 118.393 118.393 116.391 2.002 RESID 142 (N): HA 4.463 4.463 4.537 -0.074 RESID 142 (N): C 176.654 176.654 176.384 0.270 RESID 142 (N): CA 56.306 56.306 54.983 1.323 RESID 142 (N): CB 37.416 37.416 38.012 -0.596 RESID 142 (N): H 8.390 8.390 8.612 -0.222 RESID 143 (F): N 116.911 116.911 120.992 -4.081 RESID 143 (F): HA 4.300 4.300 4.564 -0.264 RESID 143 (F): C 177.764 177.764 176.129 1.635 RESID 143 (F): CA 61.410 61.410 58.973 2.437 RESID 143 (F): CB 39.996 39.996 39.805 0.191 RESID 143 (F): H 7.857 7.857 7.649 0.208 RESID 144 (L): N 120.359 120.359 123.382 -3.023 RESID 144 (L): HA 4.113 4.113 4.105 0.008 RESID 144 (L): C 177.076 177.076 178.413 -1.337 RESID 144 (L): CA 57.663 57.663 58.087 -0.424 RESID 144 (L): CB 42.413 42.413 41.170 1.243 RESID 144 (L): H 8.054 8.054 8.648 -0.594 RESID 145 (R): N 116.602 116.602 117.067 -0.465 RESID 145 (R): HA 4.091 4.091 4.037 0.054 RESID 145 (R): C 177.311 177.311 178.826 -1.515 RESID 145 (R): CA 58.679 58.679 58.268 0.411 RESID 145 (R): CB 31.253 31.253 28.960 2.293 RESID 145 (R): H 7.801 7.801 7.712 0.089 RESID 146 (D): N 113.741 113.741 119.140 -5.399 RESID 146 (D): HA 4.869 4.869 4.399 0.470 RESID 146 (D): C 177.071 177.071 177.792 -0.721 RESID 146 (D): CA 55.630 55.630 57.279 -1.649 RESID 146 (D): CB 42.599 42.599 40.908 1.691 RESID 146 (D): H 8.356 8.356 7.696 0.660 RESID 147 (T): N 116.904 116.904 114.217 2.687 RESID 147 (T): HA 4.337 4.337 3.700 0.637 RESID 147 (T): C 176.428 176.428 175.769 0.659 RESID 147 (T): CA 65.465 65.465 65.401 0.064 RESID 147 (T): CB 68.835 68.835 67.686 1.149 RESID 147 (T): H 7.740 7.740 7.870 -0.130 RESID 148 (W): N 120.338 120.338 121.992 -1.654 RESID 148 (W): HA 3.825 3.825 3.665 0.160 RESID 148 (W): C 176.661 176.661 178.181 -1.520 RESID 148 (W): CA 58.972 58.972 59.529 -0.557 RESID 148 (W): CB 30.748 30.748 29.237 1.511 RESID 148 (W): H 8.245 8.245 8.387 -0.142 RESID 149 (C): N 111.177 111.177 118.101 -6.924 RESID 149 (C): HA 4.127 4.127 4.065 0.062 RESID 149 (C): C 174.065 174.065 176.543 -2.478 RESID 149 (C): CA 58.482 58.482 60.799 -2.317 RESID 149 (C): CB 26.987 26.987 27.782 -0.795 RESID 149 (C): H 7.045 7.045 7.343 -0.298 RESID 150 (N): N 118.034 118.034 118.860 -0.826 RESID 150 (N): HA 5.218 5.218 4.551 0.667 RESID 150 (N): C 175.839 175.839 178.266 -2.427 RESID 150 (N): CA 53.355 53.355 56.016 -2.661 RESID 150 (N): CB 40.393 40.393 38.189 2.204 RESID 150 (N): H 7.589 7.589 8.076 -0.487 RESID 151 (F): N 122.427 122.427 117.972 4.455 RESID 151 (F): HA 3.886 3.886 4.842 -0.956 RESID 151 (F): CA 61.683 61.683 58.457 3.226 RESID 151 (F): CB 37.439 37.439 38.117 -0.678 RESID 151 (F): H 7.857 7.857 8.364 -0.507 RESID 152 (Q): N 109.068 109.068 119.424 -10.356 RESID 152 (Q): HA 3.904 3.904 3.945 -0.041 RESID 152 (Q): C 175.732 175.732 177.673 -1.941 RESID 152 (Q): CA 57.067 57.067 58.507 -1.440 RESID 152 (Q): CB 27.431 27.431 28.832 -1.401 RESID 152 (Q): H 7.641 7.641 7.694 -0.054 RESID 153 (F): N 117.576 117.576 117.290 0.286 RESID 153 (F): HA 4.410 4.410 4.472 -0.062 RESID 153 (F): C 174.659 174.659 175.141 -0.482 RESID 153 (F): CA 57.631 57.631 58.763 -1.132 RESID 153 (F): CB 38.362 38.362 40.381 -2.019 RESID 153 (F): H 6.917 6.917 7.656 -0.739 RESID 154 (Y): N 120.952 120.952 118.844 2.108 RESID 154 (Y): HA 4.734 4.734 4.594 0.140 RESID 154 (Y): C 175.226 175.226 175.649 -0.423 RESID 154 (Y): CA 58.430 58.430 56.595 1.835 RESID 154 (Y): CB 38.287 38.287 38.486 -0.199 RESID 154 (Y): H 7.742 7.742 7.344 0.398 RESID 155 (T): N 119.999 119.999 122.057 -2.058 RESID 155 (T): HA 3.791 3.791 4.013 -0.222 RESID 155 (T): C 176.811 176.811 175.587 1.224 RESID 155 (T): CA 66.374 66.374 64.209 2.165 RESID 155 (T): CB 69.285 69.285 68.346 0.939 RESID 155 (T): H 8.908 8.908 8.427 0.481 RESID 156 (S): N 119.594 119.594 117.084 2.510 RESID 156 (S): HA 4.382 4.382 3.924 0.458 RESID 156 (S): C 176.859 176.859 175.566 1.293 RESID 156 (S): CA 62.313 62.313 61.236 1.077 RESID 156 (S): CB 62.501 62.501 61.619 0.882 RESID 156 (S): H 9.186 9.186 7.884 1.302 RESID 157 (L): N 122.924 122.924 119.014 3.910 RESID 157 (L): HA 3.933 3.933 4.187 -0.254 RESID 157 (L): C 178.537 178.537 177.836 0.701 RESID 157 (L): CA 58.194 58.194 55.672 2.522 RESID 157 (L): CB 41.231 41.231 42.462 -1.230 RESID 157 (L): H 7.734 7.734 7.155 0.579 RESID 158 (M): N 116.451 116.451 117.515 -1.064 RESID 158 (M): HA 4.510 4.510 3.724 0.786 RESID 158 (M): C 179.292 179.292 177.719 1.573 RESID 158 (M): CA 56.193 56.193 57.896 -1.703 RESID 158 (M): H 8.366 8.366 7.538 0.828 RESID 159 (N): N 118.316 118.316 114.143 4.173 RESID 159 (N): HA 4.569 4.569 4.739 -0.170 RESID 159 (N): C 177.766 177.766 176.289 1.477 RESID 159 (N): CA 56.009 56.009 54.386 1.623 RESID 159 (N): CB 36.843 36.843 38.276 -1.433 RESID 159 (N): H 8.534 8.534 7.964 0.570 RESID 160 (S): N 115.660 115.660 115.710 -0.050 RESID 160 (S): HA 4.580 4.580 4.303 0.277 RESID 160 (S): C 180.435 180.435 176.441 3.994 RESID 160 (S): CA 61.615 61.615 60.163 1.452 RESID 160 (S): CB 62.656 62.656 63.213 -0.557 RESID 160 (S): H 8.154 8.154 7.736 0.418 RESID 161 (V): N 125.026 125.026 117.999 7.027 RESID 161 (V): HA 3.579 3.579 3.869 -0.290 RESID 161 (V): C 176.113 176.113 176.111 0.002 RESID 161 (V): CA 67.327 67.327 65.062 2.265 RESID 161 (V): CB 31.640 31.640 31.537 0.103 RESID 161 (V): H 8.861 8.861 7.730 1.131 RESID 162 (N): N 114.341 114.341 117.331 -2.990 RESID 162 (N): HA 4.817 4.817 4.675 0.142 RESID 162 (N): C 174.019 174.019 175.235 -1.216 RESID 162 (N): CA 53.401 53.401 54.090 -0.689 RESID 162 (N): CB 38.448 38.448 38.027 0.421 RESID 162 (N): H 8.116 8.116 7.448 0.668 RESID 163 (R): N 115.305 115.305 116.675 -1.370 RESID 163 (R): HA 4.288 4.288 4.007 0.281 RESID 163 (R): C 176.343 176.343 175.341 1.002 RESID 163 (R): CA 57.698 57.698 56.806 0.892 RESID 163 (R): CB 27.739 27.739 27.341 0.398 RESID 163 (R): H 8.291 8.291 8.060 0.231 RESID 164 (Q): N 114.381 114.381 116.679 -2.298 RESID 164 (Q): HA 4.614 4.614 4.118 0.496 RESID 164 (Q): C 175.660 175.660 176.287 -0.627 RESID 164 (Q): CA 54.464 54.464 56.908 -2.444 RESID 164 (Q): CB 30.278 30.278 29.303 0.975 RESID 164 (Q): H 8.823 8.823 8.206 0.617 RESID 165 (H): N 123.565 123.565 114.023 9.542 RESID 165 (H): HA 4.237 4.237 4.610 -0.373 RESID 165 (H): C 176.474 176.474 174.619 1.855 RESID 165 (H): CA 57.096 57.096 55.490 1.606 RESID 165 (H): CB 31.549 31.549 28.547 3.002 RESID 165 (H): H 8.008 8.008 8.541 -0.533 RESID 166 (K): N 126.909 126.909 118.860 8.049 RESID 166 (K): HA 4.000 4.000 4.264 -0.264 RESID 166 (K): C 177.153 177.153 177.077 0.076 RESID 166 (K): CA 59.046 59.046 53.539 5.507 RESID 166 (K): CB 33.665 33.665 34.166 -0.500 RESID 166 (K): H 8.320 8.320 7.764 0.556 RESID 167 (Y): N 113.200 113.200 118.699 -5.499 RESID 167 (Y): HA 5.097 5.097 4.762 0.335 RESID 167 (Y): C 172.019 172.019 174.350 -2.331 RESID 167 (Y): CA 57.352 57.352 55.477 1.875 RESID 167 (Y): CB 39.241 39.241 36.494 2.747 RESID 167 (Y): H 9.807 9.807 8.217 1.590 RESID 168 (N): N 125.160 125.160 113.722 11.438 RESID 168 (N): HA 5.260 5.260 4.932 0.328 RESID 168 (N): C 174.604 174.604 173.382 1.222 RESID 168 (N): CA 52.756 52.756 52.819 -0.063 RESID 168 (N): CB 43.056 43.056 41.250 1.806 RESID 168 (N): H 7.910 7.910 7.440 0.470 RESID 169 (S): N 117.630 117.630 116.450 1.180 RESID 169 (S): HA 4.913 4.913 4.650 0.263 RESID 169 (S): C 173.136 173.136 173.113 0.023 RESID 169 (S): CA 57.629 57.629 56.770 0.859 RESID 169 (S): CB 65.921 65.921 65.303 0.618 RESID 169 (S): H 7.778 7.778 8.252 -0.474 RESID 170 (V): N 120.328 120.328 128.344 -8.016 RESID 170 (V): HA 5.092 5.092 4.492 0.600 RESID 170 (V): C 175.461 175.461 175.139 0.322 RESID 170 (V): CA 60.171 60.171 61.687 -1.516 RESID 170 (V): CB 33.668 33.668 31.662 2.006 RESID 170 (V): H 8.203 8.203 8.422 -0.219 RESID 171 (I): N 123.237 123.237 129.171 -5.934 RESID 171 (I): HA 4.711 4.711 4.727 -0.016 RESID 171 (I): C 174.028 174.028 173.616 0.412 RESID 171 (I): CA 56.099 56.099 57.416 -1.317 RESID 171 (I): CB 40.482 40.482 41.556 -1.074 RESID 171 (I): H 9.012 9.012 8.678 0.334 RESID 172 (P): HA 4.595 4.595 4.723 -0.128 RESID 172 (P): C 174.587 174.587 175.710 -1.123 RESID 172 (P): CA 62.498 62.498 62.249 0.249 RESID 172 (P): CB 32.485 32.485 31.852 0.633 RESID 173 (M): N 123.316 123.316 126.210 -2.894 RESID 173 (M): HA 5.487 5.487 4.941 0.546 RESID 173 (M): C 173.766 173.766 174.792 -1.026 RESID 173 (M): CA 53.912 53.912 55.014 -1.102 RESID 173 (M): CB 36.600 36.600 35.764 0.836 RESID 173 (M): H 9.082 9.082 8.477 0.605 RESID 174 (R): N 127.500 127.500 123.747 3.753 RESID 174 (R): HA 5.000 5.000 4.861 0.139 RESID 174 (R): C 173.940 173.940 173.769 0.171 RESID 174 (R): CA 52.954 52.954 52.790 0.164 RESID 174 (R): CB 30.546 30.546 31.587 -1.040 RESID 174 (R): H 8.822 8.822 8.438 0.384 RESID 175 (P): HA 4.744 4.744 4.525 0.219 RESID 175 (P): C 175.505 175.505 176.567 -1.062 RESID 175 (P): CA 61.837 61.837 62.001 -0.164 RESID 175 (P): CB 33.332 33.332 33.004 0.328 RESID 176 (L): N 115.861 115.861 121.791 -5.930 RESID 176 (L): HA 3.674 3.674 4.254 -0.580 RESID 176 (L): C 177.418 177.418 178.060 -0.642 RESID 176 (L): CA 57.282 57.282 56.787 0.495 RESID 176 (L): CB 43.799 43.799 41.145 2.654 RESID 176 (L): H 8.092 8.092 8.254 -0.162 RESID 177 (N): N 110.979 110.979 118.837 -7.858 RESID 177 (N): HA 4.731 4.731 4.542 0.189 RESID 177 (N): C 173.079 173.079 175.156 -2.077 RESID 177 (N): CA 52.423 52.423 54.321 -1.898 RESID 177 (N): CB 39.418 39.418 38.227 1.190 RESID 177 (N): H 7.181 7.181 8.484 -1.303 RESID 178 (N): N 117.997 117.997 117.894 0.103 RESID 178 (N): HA 4.367 4.367 5.034 -0.667 RESID 178 (N): CA 53.426 53.426 50.726 2.700 RESID 178 (N): CB 38.787 38.787 39.916 -1.129 RESID 178 (N): H 9.052 9.052 8.093 0.959 RESID 179 (P): HA 4.430 4.430 4.359 0.071 RESID 179 (P): C 177.073 177.073 175.435 1.638 RESID 179 (P): CA 62.810 62.810 62.523 0.287 RESID 179 (P): CB 31.286 31.286 32.357 -1.071 RESID 180 (L): N 123.894 123.894 125.295 -1.401 RESID 180 (L): HA 4.309 4.309 4.813 -0.504 RESID 180 (L): C 174.352 174.352 175.000 -0.648 RESID 180 (L): CA 51.976 51.976 51.323 0.653 RESID 180 (L): CB 43.561 43.561 44.420 -0.859 RESID 180 (L): H 7.873 7.873 8.384 -0.511 RESID 181 (P): HA 4.406 4.406 4.690 -0.284 RESID 181 (P): C 178.584 178.584 177.332 1.252 RESID 181 (P): CA 63.248 63.248 62.191 1.057 RESID 181 (P): CB 32.570 32.570 32.506 0.064 RESID 182 (R): N 126.222 126.222 119.345 6.877 RESID 182 (R): HA 3.709 3.709 3.945 -0.236 RESID 182 (R): C 179.685 179.685 176.433 3.252 RESID 182 (R): CA 60.639 60.639 58.794 1.845 RESID 182 (R): CB 29.946 29.946 29.534 0.412 RESID 182 (R): H 9.236 9.236 8.609 0.627 RESID 183 (E): N 117.101 117.101 116.752 0.349 RESID 183 (E): HA 4.152 4.152 4.133 0.019 RESID 183 (E): C 176.838 176.838 177.514 -0.676 RESID 183 (E): CA 58.799 58.799 58.143 0.656 RESID 183 (E): CB 28.263 28.263 29.129 -0.866 RESID 183 (E): H 9.859 9.859 8.282 1.577 RESID 184 (R): N 117.188 117.188 118.282 -1.094 RESID 184 (R): HA 4.338 4.338 4.492 -0.154 RESID 184 (R): C 175.299 175.299 176.693 -1.394 RESID 184 (R): CA 55.164 55.164 55.593 -0.429 RESID 184 (R): CB 30.712 30.712 31.316 -0.604 RESID 184 (R): H 7.453 7.453 7.720 -0.267 RESID 185 (T): N 118.284 118.284 117.602 0.682 RESID 185 (T): HA 3.847 3.847 4.348 -0.501 RESID 185 (T): C 172.217 172.217 172.457 -0.240 RESID 185 (T): CA 62.037 62.037 61.011 1.026 RESID 185 (T): CB 69.518 69.518 69.310 0.208 RESID 185 (T): H 7.395 7.395 7.488 -0.093 RESID 186 (P): HA 4.127 4.127 4.102 0.025 RESID 186 (P): CA 62.876 62.876 61.467 1.409 RESID 186 (P): CB 32.646 32.646 31.349 1.297 RESID 187 (F): N 125.626 125.626 117.632 7.994 RESID 187 (F): HA 4.051 4.051 4.436 -0.385 RESID 187 (F): C 178.110 178.110 175.331 2.779 RESID 187 (F): CA 62.064 62.064 59.617 2.447 RESID 187 (F): CB 38.873 38.873 37.802 1.071 RESID 187 (F): H 8.787 8.787 7.821 0.966 RESID 188 (A): N 118.568 118.568 121.976 -3.408 RESID 188 (A): HA 4.076 4.076 4.618 -0.542 RESID 188 (A): C 178.312 178.312 179.496 -1.184 RESID 188 (A): CA 54.355 54.355 53.478 0.877 RESID 188 (A): CB 18.958 18.958 19.965 -1.007 RESID 188 (A): H 9.102 9.102 7.737 1.365 RESID 189 (L): N 109.912 109.912 120.901 -10.989 RESID 189 (L): HA 4.397 4.397 4.048 0.349 RESID 189 (L): C 177.467 177.467 178.885 -1.418 RESID 189 (L): CA 53.435 53.435 57.496 -4.061 RESID 189 (L): CB 41.928 41.928 41.676 0.252 RESID 189 (L): H 7.448 7.448 8.008 -0.560 RESID 190 (Q): N 118.822 118.822 116.171 2.651 RESID 190 (Q): HA 4.063 4.063 4.128 -0.065 RESID 190 (Q): C 176.574 176.574 176.603 -0.029 RESID 190 (Q): CA 57.898 57.898 57.905 -0.007 RESID 190 (Q): CB 28.201 28.201 28.735 -0.534 RESID 190 (Q): H 7.589 7.589 8.411 -0.822 RESID 191 (T): N 107.881 107.881 110.927 -3.046 RESID 191 (T): HA 4.267 4.267 4.556 -0.289 RESID 191 (T): C 173.935 173.935 174.239 -0.304 RESID 191 (T): CA 61.435 61.435 61.562 -0.127 RESID 191 (T): CB 68.910 68.910 69.603 -0.693 RESID 191 (T): H 7.378 7.378 7.513 -0.135 RESID 192 (I): N 120.903 120.903 121.070 -0.167 RESID 192 (I): HA 4.156 4.156 4.230 -0.074 RESID 192 (I): C 175.244 175.244 173.878 1.366 RESID 192 (I): CA 60.808 60.808 60.457 0.351 RESID 192 (I): CB 39.705 39.705 41.733 -2.028 RESID 192 (I): H 7.247 7.247 7.686 -0.439 RESID 193 (N): N 123.645 123.645 122.239 1.406 RESID 193 (N): HA 4.434 4.434 4.499 -0.065 RESID 193 (N): C 173.775 173.775 174.463 -0.688 RESID 193 (N): CA 54.222 54.222 53.841 0.381 RESID 193 (N): CB 38.172 38.172 38.953 -0.780 RESID 193 (N): H 8.491 8.491 8.491 -0.000 RESID 194 (A): N 123.573 123.573 124.992 -1.419 RESID 194 (A): HA 4.610 4.610 4.464 0.146 RESID 194 (A): C 177.967 177.967 175.712 2.255 RESID 194 (A): CA 50.876 50.876 50.288 0.588 RESID 194 (A): CB 20.142 20.142 21.927 -1.785 RESID 194 (A): H 8.028 8.028 8.154 -0.126 RESID 195 (L): N 120.688 120.688 122.031 -1.343 RESID 195 (L): HA 4.538 4.538 4.529 0.009 RESID 195 (L): C 175.857 175.857 175.777 0.080 RESID 195 (L): CA 53.843 53.843 54.573 -0.730 RESID 195 (L): CB 44.325 44.325 43.604 0.721 RESID 195 (L): H 8.592 8.592 8.066 0.526 RESID 196 (E): N 125.671 125.671 123.485 2.186 RESID 196 (E): HA 4.751 4.751 4.483 0.268 RESID 196 (E): C 175.517 175.517 175.233 0.284 RESID 196 (E): CA 54.873 54.873 56.003 -1.130 RESID 196 (E): CB 30.224 30.224 32.059 -1.835 RESID 196 (E): H 9.179 9.179 8.709 0.470 RESID 197 (E): N 126.907 126.907 125.490 1.417 RESID 197 (E): HA 2.522 2.522 3.816 -1.294 RESID 197 (E): C 175.709 175.709 176.630 -0.921 RESID 197 (E): CA 58.585 58.585 57.075 1.510 RESID 197 (E): CB 30.408 30.408 30.399 0.009 RESID 197 (E): H 7.843 7.843 8.706 -0.863 RESID 198 (E): N 113.112 113.112 116.860 -3.748 RESID 198 (E): HA 3.993 3.993 4.299 -0.306 RESID 198 (E): C 176.498 176.498 176.357 0.141 RESID 198 (E): CA 56.136 56.136 56.687 -0.551 RESID 198 (E): CB 29.577 29.577 29.639 -0.062 RESID 198 (E): H 8.501 8.501 8.410 0.091 RESID 199 (S): N 114.023 114.023 114.448 -0.425 RESID 199 (S): HA 4.401 4.401 4.520 -0.119 RESID 199 (S): C 177.207 177.207 175.443 1.764 RESID 199 (S): CA 57.608 57.608 57.085 0.523 RESID 199 (S): CB 64.481 64.481 64.660 -0.179 RESID 199 (S): H 7.582 7.582 7.747 -0.165 RESID 200 (R): HA 4.259 4.259 4.387 -0.128 RESID 200 (R): C 177.821 177.821 177.411 0.410 RESID 200 (R): CA 58.348 58.348 57.776 0.572 RESID 200 (R): CB 29.678 29.678 30.187 -0.509 RESID 201 (G): N 105.077 105.077 106.723 -1.646 RESID 201 (G): C 174.646 174.646 174.500 0.146 RESID 201 (G): CA 44.950 44.950 44.527 0.423 RESID 201 (G): H 8.590 8.590 7.916 0.674 RESID 202 (F): N 122.148 122.148 123.438 -1.290 RESID 202 (F): HA 4.500 4.500 4.668 -0.168 RESID 202 (F): C 172.781 172.781 174.427 -1.646 RESID 202 (F): CA 62.397 62.397 59.652 2.745 RESID 202 (F): CB 36.737 36.737 37.111 -0.374 RESID 202 (F): H 7.728 7.728 7.693 0.035 RESID 203 (P): HA 3.841 3.841 3.844 -0.003 RESID 203 (P): C 178.972 178.972 178.338 0.634 RESID 203 (P): CA 66.509 66.509 65.349 1.160 RESID 203 (P): CB 30.921 30.921 30.871 0.050 RESID 204 (T): N 111.604 111.604 115.269 -3.665 RESID 204 (T): HA 4.007 4.007 3.852 0.155 RESID 204 (T): C 176.296 176.296 176.392 -0.096 RESID 204 (T): CA 65.322 65.322 67.461 -2.139 RESID 204 (T): CB 68.767 68.767 68.499 0.269 RESID 204 (T): H 7.187 7.187 7.767 -0.580 RESID 205 (Q): N 122.378 122.378 120.489 1.889 RESID 205 (Q): HA 3.872 3.872 3.708 0.164 RESID 205 (Q): C 178.210 178.210 178.081 0.129 RESID 205 (Q): CA 58.788 58.788 59.072 -0.284 RESID 205 (Q): CB 28.369 28.369 28.373 -0.004 RESID 205 (Q): H 7.980 7.980 8.068 -0.088 RESID 206 (V): N 118.057 118.057 117.841 0.216 RESID 206 (V): HA 3.007 3.007 2.717 0.290 RESID 206 (V): C 177.447 177.447 177.583 -0.136 RESID 206 (V): CA 66.858 66.858 65.836 1.022 RESID 206 (V): CB 31.341 31.341 30.706 0.635 RESID 206 (V): H 7.762 7.762 7.412 0.350 RESID 207 (E): N 116.714 116.714 118.414 -1.700 RESID 207 (E): HA 3.834 3.834 3.837 -0.003 RESID 207 (E): C 178.298 178.298 177.456 0.842 RESID 207 (E): CA 58.871 58.871 58.448 0.423 RESID 207 (E): CB 29.666 29.666 29.684 -0.018 RESID 207 (E): H 7.250 7.250 7.755 -0.505 RESID 208 (R): N 115.850 115.850 118.286 -2.436 RESID 208 (R): HA 3.965 3.965 3.986 -0.021 RESID 208 (R): C 178.192 178.192 178.632 -0.440 RESID 208 (R): CA 58.301 58.301 58.050 0.251 RESID 208 (R): CB 30.529 30.529 30.134 0.395 RESID 208 (R): H 7.682 7.682 7.883 -0.201 RESID 209 (I): N 117.625 117.625 117.924 -0.299 RESID 209 (I): HA 3.590 3.590 3.462 0.128 RESID 209 (I): C 177.825 177.825 176.206 1.619 RESID 209 (I): CA 63.884 63.884 63.900 -0.016 RESID 209 (I): CB 38.937 38.937 37.468 1.469 RESID 209 (I): H 7.666 7.666 7.859 -0.193 RESID 210 (F): N 117.262 117.262 116.956 0.306 RESID 210 (F): HA 3.326 3.326 3.056 0.270 RESID 210 (F): C 176.470 176.470 174.118 2.352 RESID 210 (F): CA 57.305 57.305 54.128 3.177 RESID 210 (F): CB 36.280 36.280 35.874 0.405 RESID 210 (F): H 7.261 7.261 6.516 0.745 RESID 211 (Q): N 121.574 121.574 119.506 2.068 RESID 211 (Q): HA 4.387 4.387 4.651 -0.264 RESID 211 (Q): C 177.577 177.577 175.812 1.765 RESID 211 (Q): CA 55.401 55.401 53.600 1.801 RESID 211 (Q): CB 30.834 30.834 32.119 -1.285 RESID 211 (Q): H 7.556 7.556 7.445 0.111 RESID 212 (E): N 128.757 128.757 125.012 3.745 RESID 212 (E): HA 4.370 4.370 4.170 0.200 RESID 212 (E): C 178.432 178.432 178.031 0.401 RESID 212 (E): CA 59.697 59.697 60.576 -0.879 RESID 212 (E): CB 29.498 29.498 29.309 0.189 RESID 212 (E): H 9.446 9.446 9.137 0.309 RESID 213 (S): N 112.711 112.711 113.742 -1.031 RESID 213 (S): HA 4.218 4.218 4.293 -0.075 RESID 213 (S): C 177.218 177.218 176.566 0.652 RESID 213 (S): CA 61.335 61.335 61.265 0.070 RESID 213 (S): CB 61.683 61.683 62.677 -0.994 RESID 213 (S): H 9.131 9.131 8.714 0.417 RESID 214 (V): N 124.019 124.019 120.304 3.715 RESID 214 (V): HA 3.996 3.996 4.179 -0.183 RESID 214 (V): C 177.443 177.443 177.195 0.248 RESID 214 (V): CA 65.703 65.703 63.513 2.190 RESID 214 (V): CB 32.043 32.043 31.850 0.193 RESID 214 (V): H 6.995 6.995 8.228 -1.233 RESID 215 (Y): N 120.541 120.541 122.652 -2.111 RESID 215 (Y): HA 3.784 3.784 4.187 -0.403 RESID 215 (Y): C 176.586 176.586 177.261 -0.675 RESID 215 (Y): CA 62.223 62.223 59.938 2.285 RESID 215 (Y): CB 37.549 37.549 37.919 -0.370 RESID 215 (Y): H 8.264 8.264 8.840 -0.576 RESID 216 (K): N 116.192 116.192 118.615 -2.423 RESID 216 (K): HA 3.807 3.807 3.825 -0.018 RESID 216 (K): C 179.735 179.735 178.989 0.746 RESID 216 (K): CA 59.393 59.393 59.518 -0.125 RESID 216 (K): CB 32.062 32.062 31.429 0.633 RESID 216 (K): H 8.624 8.624 8.165 0.459 RESID 217 (T): N 117.779 117.779 116.740 1.039 RESID 217 (T): HA 3.982 3.982 3.883 0.099 RESID 217 (T): C 176.848 176.848 176.900 -0.052 RESID 217 (T): CA 66.991 66.991 66.528 0.463 RESID 217 (T): CB 68.827 68.827 68.653 0.174 RESID 217 (T): H 7.903 7.903 8.207 -0.304 RESID 218 (Q): N 121.033 121.033 119.448 1.585 RESID 218 (Q): HA 4.433 4.433 4.018 0.415 RESID 218 (Q): C 177.595 177.595 178.675 -1.080 RESID 218 (Q): CA 58.005 58.005 58.793 -0.788 RESID 218 (Q): H 8.594 8.594 7.723 0.871 RESID 219 (Q): N 120.078 120.078 119.051 1.027 RESID 219 (Q): HA 2.580 2.580 4.161 -1.581 RESID 219 (Q): C 177.808 177.808 178.741 -0.933 RESID 219 (Q): CA 58.582 58.582 58.412 0.170 RESID 219 (Q): CB 28.480 28.480 27.643 0.837 RESID 219 (Q): H 8.707 8.707 8.700 0.007 RESID 220 (T): N 115.867 115.867 115.849 0.018 RESID 220 (T): HA 3.797 3.797 4.230 -0.433 RESID 220 (T): C 175.779 175.779 176.258 -0.479 RESID 220 (T): CA 66.862 66.862 65.980 0.882 RESID 220 (T): CB 68.842 68.842 68.927 -0.085 RESID 220 (T): H 7.714 7.714 8.335 -0.621 RESID 221 (I): N 122.715 122.715 122.633 0.082 RESID 221 (I): HA 3.736 3.736 4.264 -0.528 RESID 221 (I): C 179.258 179.258 177.563 1.695 RESID 221 (I): CA 64.899 64.899 64.891 0.007 RESID 221 (I): CB 38.134 38.134 38.342 -0.208 RESID 221 (I): H 7.260 7.260 8.046 -0.786 RESID 222 (W): N 124.800 124.800 122.357 2.443 RESID 222 (W): HA 3.177 3.177 4.122 -0.945 RESID 222 (W): C 177.809 177.809 177.500 0.309 RESID 222 (W): CA 61.153 61.153 61.764 -0.611 RESID 222 (W): CB 26.892 26.892 29.681 -2.789 RESID 222 (W): H 8.346 8.346 8.872 -0.526 RESID 223 (K): N 119.636 119.636 117.343 2.293 RESID 223 (K): HA 2.986 2.986 3.662 -0.676 RESID 223 (K): C 178.715 178.715 179.072 -0.357 RESID 223 (K): CA 59.402 59.402 58.868 0.534 RESID 223 (K): CB 32.206 32.206 31.625 0.581 RESID 223 (K): H 8.452 8.452 7.868 0.584 RESID 224 (E): N 117.296 117.296 119.091 -1.795 RESID 224 (E): HA 4.000 4.000 4.237 -0.237 RESID 224 (E): C 178.927 178.927 178.221 0.706 RESID 224 (E): CA 58.614 58.614 58.658 -0.044 RESID 224 (E): CB 29.631 29.631 29.640 -0.009 RESID 224 (E): H 7.671 7.671 7.694 -0.023 RESID 225 (T): N 112.447 112.447 115.328 -2.881 RESID 225 (T): HA 4.154 4.154 4.065 0.089 RESID 225 (T): C 176.056 176.056 176.378 -0.322 RESID 225 (T): CA 64.515 64.515 64.682 -0.167 RESID 225 (T): CB 69.687 69.687 68.373 1.314 RESID 225 (T): H 7.949 7.949 8.164 -0.215 RESID 226 (R): N 120.816 120.816 118.837 1.979 RESID 226 (R): HA 4.017 4.017 3.930 0.087 RESID 226 (R): C 177.150 177.150 178.089 -0.939 RESID 226 (R): CA 56.576 56.576 59.101 -2.525 RESID 226 (R): CB 29.396 29.396 29.292 0.104 RESID 226 (R): H 7.706 7.706 7.528 0.178 RESID 227 (N): N 117.114 117.114 119.456 -2.342 RESID 227 (N): HA 4.503 4.503 4.535 -0.032 RESID 227 (N): C 175.792 175.792 177.525 -1.733 RESID 227 (N): CA 54.251 54.251 55.901 -1.650 RESID 227 (N): CB 38.374 38.374 38.829 -0.455 RESID 227 (N): H 7.918 7.918 8.113 -0.195 RESID 228 (M): N 118.843 118.843 118.807 0.036 RESID 228 (M): HA 4.364 4.364 4.076 0.288 RESID 228 (M): C 176.832 176.832 178.401 -1.569 RESID 228 (M): CA 56.543 56.543 59.353 -2.811 RESID 228 (M): CB 32.819 32.819 32.487 0.332 RESID 228 (M): H 7.867 7.867 7.728 0.139 RESID 229 (V): N 119.761 119.761 119.728 0.033 RESID 229 (V): HA 3.970 3.970 3.957 0.013 RESID 229 (V): C 176.577 176.577 178.554 -1.977 RESID 229 (V): CA 63.330 63.330 65.783 -2.453 RESID 229 (V): CB 32.487 32.487 31.208 1.279 RESID 229 (V): H 7.869 7.869 7.545 0.324 RESID 230 (Q): N 122.017 122.017 117.840 4.177 RESID 230 (Q): HA 4.254 4.254 4.042 0.212 RESID 230 (Q): CA 56.242 56.242 58.174 -1.932 RESID 230 (Q): CB 29.082 29.082 28.418 0.664 RESID 230 (Q): H 8.268 8.268 7.805 0.463 RESID 231 (R): HA 4.303 4.303 4.465 -0.162 RESID 231 (R): C 176.603 176.603 176.807 -0.204 RESID 231 (R): CA 56.628 56.628 56.811 -0.183 RESID 232 (Q): N 118.383 118.383 119.089 -0.706 RESID 232 (Q): HA 4.229 4.229 4.540 -0.311 RESID 232 (Q): C 175.761 175.761 174.213 1.548 RESID 232 (Q): CA 56.467 56.467 55.628 0.839 RESID 232 (Q): CB 28.828 28.828 29.246 -0.418 RESID 232 (Q): H 8.440 8.440 7.951 0.489 RESID 233 (F): N 120.873 120.873 120.353 0.520 RESID 233 (F): HA 4.622 4.622 4.559 0.063 RESID 233 (F): C 174.973 174.973 172.910 2.063 RESID 233 (F): CA 57.700 57.700 58.203 -0.503 RESID 233 (F): CB 39.624 39.624 41.440 -1.816 RESID 233 (F): H 8.246 8.246 7.848 0.398 RESID 234 (I): N 123.474 123.474 118.607 4.867 RESID 234 (I): HA 4.104 4.104 4.358 -0.254 RESID 234 (I): C 174.487 174.487 174.949 -0.462 RESID 234 (I): CA 60.915 60.915 58.833 2.082 RESID 234 (I): CB 38.948 38.948 41.183 -2.235 RESID 234 (I): H 7.993 7.993 7.661 0.332 N HA C CA CB H RESID 72 (L): -0.854 0.058 0.132 -0.636 0.104 0.156 RESID 73 (G): 2.314 ----- 1.226 0.553 ----- 0.403 RESID 74 (S): -1.429 -0.125 0.739 1.222 -1.589 0.052 RESID 75 (E): 1.167 0.268 0.861 -1.152 -0.013 0.042 RESID 76 (E): -1.565 -0.300 0.213 1.042 -0.630 -0.089 RESID 77 (V): -1.119 -0.234 0.132 -0.877 0.415 -0.195 RESID 78 (F): 6.015 -0.686 0.634 -0.825 -0.173 -0.079 RESID 79 (L): 7.763 0.350 -0.090 -0.602 -0.129 0.347 RESID 80 (K): -6.320 0.179 -0.301 1.352 -1.717 0.262 RESID 81 (F): -6.541 1.693 -0.202 -1.196 2.189 -0.844 RESID 82 (V): ----- 0.355 2.562 1.640 1.647 0.040 RESID 83 (I): 1.487 0.779 0.414 0.913 0.422 1.076 RESID 84 (L): 3.239 0.579 0.058 -0.131 1.072 1.934 RESID 85 (H): ----- 0.890 -0.622 -2.171 2.893 0.893 RESID 86 (A): 1.352 -0.166 4.424 0.969 -1.630 0.640 RESID 87 (E): 10.703 -0.017 2.835 2.197 -0.247 1.166 RESID 88 (D): -1.279 0.141 -0.169 0.630 -0.443 0.734 RESID 89 (D): 1.295 0.683 -0.741 0.533 2.220 -0.518 RESID 90 (T): 3.443 -0.042 -1.030 3.830 0.603 -0.346 RESID 91 (D): -0.754 -0.112 1.038 0.537 -0.754 0.203 RESID 92 (E): 3.690 0.518 -0.530 -1.057 0.102 -0.137 RESID 93 (A): -0.277 -0.298 -0.356 0.427 -0.601 0.625 RESID 94 (L): -0.595 -0.193 0.012 0.008 0.979 0.867 RESID 95 (R): 0.752 -0.025 1.279 1.235 -0.249 -0.542 RESID 96 (V): 1.202 -0.370 -1.028 0.596 -0.286 0.579 RESID 97 (Q): 1.957 -0.261 -0.456 1.057 0.023 0.804 RESID 98 (N): -1.824 -0.057 -0.789 0.357 -0.656 0.168 RESID 99 (L): 3.384 0.085 0.896 1.194 0.887 0.559 RESID 100 (L): -2.974 -0.326 0.128 0.638 -0.803 -0.441 RESID 101 (Q): -1.292 -0.062 2.237 2.909 2.674 0.641 RESID 102 (D): -2.621 -0.066 1.708 1.166 -1.608 0.611 RESID 103 (D): -1.471 0.386 0.788 0.307 -0.833 -0.317 RESID 104 (F): -3.923 -0.006 -0.223 0.294 -0.122 -0.132 RESID 105 (G): -0.956 ----- 0.237 2.255 ----- -1.468 RESID 106 (I): 1.878 -0.275 -1.992 0.528 1.621 0.754 RESID 107 (K): -1.159 -0.237 ----- 0.822 2.621 0.316 RESID 108 (P): ----- 0.210 -0.783 -0.264 1.618 ----- RESID 109 (G): 2.123 ----- -1.249 -0.624 ----- -0.256 RESID 110 (I): -10.021 0.442 0.716 -0.005 1.365 -1.145 RESID 111 (I): -5.782 1.023 1.998 0.226 -0.717 0.323 RESID 112 (F): 2.917 -0.115 1.431 1.906 0.643 1.622 RESID 113 (A): ----- -0.208 ----- 0.980 0.884 1.128 RESID 114 (E): ----- -0.019 0.098 0.174 -0.531 0.308 RESID 115 (M): -0.551 0.217 0.059 0.003 -0.794 0.185 RESID 116 (P): ----- -0.157 1.465 0.915 1.245 ----- RESID 117 (H): ----- -0.169 0.116 1.815 -0.716 0.607 RESID 118 (G): 1.788 ----- ----- 0.574 ----- -0.220 RESID 119 (R): -1.695 ----- ----- ----- ----- -0.093 RESID 120 (Q): ----- ----- ----- ----- 0.052 -0.396 RESID 121 (H): ----- -0.154 ----- 1.059 -0.426 ----- RESID 122 (L): -2.098 -0.205 ----- 0.940 0.361 -0.539 RESID 123 (Q): 0.579 ----- ----- ----- 0.313 0.343 RESID 124 (N): ----- -0.386 ----- ----- ----- ----- RESID 125 (L): ----- -0.871 0.703 1.799 -0.863 ----- RESID 126 (D): -2.248 0.016 0.941 0.054 -0.572 -0.467 RESID 127 (D): ----- 0.136 ----- -0.496 -0.261 ----- RESID 128 (A): ----- -0.368 ----- -1.083 -0.301 ----- RESID 129 (V): 2.445 1.180 ----- 1.211 3.314 0.015 RESID 130 (N): ----- -0.787 ----- ----- 0.286 -0.966 RESID 131 (G): ----- ----- -1.460 -0.500 ----- ----- RESID 132 (S): -4.214 -0.152 -0.663 -1.528 0.917 -0.614 RESID 133 (A): -1.396 0.405 2.398 1.441 -1.145 -1.396 RESID 134 (W): 0.956 0.599 2.315 2.220 0.644 0.341 RESID 135 (T): 12.801 0.036 -0.120 2.125 -2.317 -0.314 RESID 136 (I): 7.182 -0.366 0.392 0.898 -0.516 1.492 RESID 137 (L): 2.005 -0.012 -2.249 -0.348 -1.125 0.264 RESID 138 (L): 1.452 0.166 -2.524 0.761 1.334 0.336 RESID 139 (L): -1.040 -0.583 -2.513 1.661 0.078 0.631 RESID 140 (T): -0.611 0.230 0.853 -0.657 1.111 -0.550 RESID 141 (E): -2.328 0.227 1.976 -1.024 -0.743 0.610 RESID 142 (N): 2.002 -0.074 0.270 1.323 -0.596 -0.222 RESID 143 (F): -4.081 -0.264 1.635 2.437 0.191 0.208 RESID 144 (L): -3.023 0.008 -1.337 -0.424 1.243 -0.594 RESID 145 (R): -0.465 0.054 -1.515 0.411 2.293 0.089 RESID 146 (D): -5.399 0.470 -0.721 -1.649 1.691 0.660 RESID 147 (T): 2.687 0.637 0.659 0.064 1.149 -0.130 RESID 148 (W): -1.654 0.160 -1.520 -0.557 1.511 -0.142 RESID 149 (C): -6.924 0.062 -2.478 -2.317 -0.795 -0.298 RESID 150 (N): -0.826 0.667 -2.427 -2.661 2.204 -0.487 RESID 151 (F): 4.455 -0.956 ----- 3.226 -0.678 -0.507 RESID 152 (Q): -10.356 -0.041 -1.941 -1.440 -1.401 -0.054 RESID 153 (F): 0.286 -0.062 -0.482 -1.132 -2.019 -0.739 RESID 154 (Y): 2.108 0.140 -0.423 1.835 -0.199 0.398 RESID 155 (T): -2.058 -0.222 1.224 2.165 0.939 0.481 RESID 156 (S): 2.510 0.458 1.293 1.077 0.882 1.302 RESID 157 (L): 3.910 -0.254 0.701 2.522 -1.230 0.579 RESID 158 (M): -1.064 0.786 1.573 -1.703 ----- 0.828 RESID 159 (N): 4.173 -0.170 1.477 1.623 -1.433 0.570 RESID 160 (S): -0.050 0.277 3.994 1.452 -0.557 0.418 RESID 161 (V): 7.027 -0.290 0.002 2.265 0.103 1.131 RESID 162 (N): -2.990 0.142 -1.216 -0.689 0.421 0.668 RESID 163 (R): -1.370 0.281 1.002 0.892 0.398 0.231 RESID 164 (Q): -2.298 0.496 -0.627 -2.444 0.975 0.617 RESID 165 (H): 9.542 -0.373 1.855 1.606 3.002 -0.533 RESID 166 (K): 8.049 -0.264 0.076 5.507 -0.500 0.556 RESID 167 (Y): -5.499 0.335 -2.331 1.875 2.747 1.590 RESID 168 (N): 11.438 0.328 1.222 -0.063 1.806 0.470 RESID 169 (S): 1.180 0.263 0.023 0.859 0.618 -0.474 RESID 170 (V): -8.016 0.600 0.322 -1.516 2.006 -0.219 RESID 171 (I): -5.934 -0.016 0.412 -1.317 -1.074 0.334 RESID 172 (P): ----- -0.128 -1.123 0.249 0.633 ----- RESID 173 (M): -2.894 0.546 -1.026 -1.102 0.836 0.605 RESID 174 (R): 3.753 0.139 0.171 0.164 -1.040 0.384 RESID 175 (P): ----- 0.219 -1.062 -0.164 0.328 ----- RESID 176 (L): -5.930 -0.580 -0.642 0.495 2.654 -0.162 RESID 177 (N): -7.858 0.189 -2.077 -1.898 1.190 -1.303 RESID 178 (N): 0.103 -0.667 ----- 2.700 -1.129 0.959 RESID 179 (P): ----- 0.071 1.638 0.287 -1.071 ----- RESID 180 (L): -1.401 -0.504 -0.648 0.653 -0.859 -0.511 RESID 181 (P): ----- -0.284 1.252 1.057 0.064 ----- RESID 182 (R): 6.877 -0.236 3.252 1.845 0.412 0.627 RESID 183 (E): 0.349 0.019 -0.676 0.656 -0.866 1.577 RESID 184 (R): -1.094 -0.154 -1.394 -0.429 -0.604 -0.267 RESID 185 (T): 0.682 -0.501 -0.240 1.026 0.208 -0.093 RESID 186 (P): ----- 0.025 ----- 1.409 1.297 ----- RESID 187 (F): 7.994 -0.385 2.779 2.447 1.071 0.966 RESID 188 (A): -3.408 -0.542 -1.184 0.877 -1.007 1.365 RESID 189 (L): -10.989 0.349 -1.418 -4.061 0.252 -0.560 RESID 190 (Q): 2.651 -0.065 -0.029 -0.007 -0.534 -0.822 RESID 191 (T): -3.046 -0.289 -0.304 -0.127 -0.693 -0.135 RESID 192 (I): -0.167 -0.074 1.366 0.351 -2.028 -0.439 RESID 193 (N): 1.406 -0.065 -0.688 0.381 -0.780 -0.000 RESID 194 (A): -1.419 0.146 2.255 0.588 -1.785 -0.126 RESID 195 (L): -1.343 0.009 0.080 -0.730 0.721 0.526 RESID 196 (E): 2.186 0.268 0.284 -1.130 -1.835 0.470 RESID 197 (E): 1.417 -1.294 -0.921 1.510 0.009 -0.863 RESID 198 (E): -3.748 -0.306 0.141 -0.551 -0.062 0.091 RESID 199 (S): -0.425 -0.119 1.764 0.523 -0.179 -0.165 RESID 200 (R): ----- -0.128 0.410 0.572 -0.509 ----- RESID 201 (G): -1.646 ----- 0.146 0.423 ----- 0.674 RESID 202 (F): -1.290 -0.168 -1.646 2.745 -0.374 0.035 RESID 203 (P): ----- -0.003 0.634 1.160 0.050 ----- RESID 204 (T): -3.665 0.155 -0.096 -2.139 0.269 -0.580 RESID 205 (Q): 1.889 0.164 0.129 -0.284 -0.004 -0.088 RESID 206 (V): 0.216 0.290 -0.136 1.022 0.635 0.350 RESID 207 (E): -1.700 -0.003 0.842 0.423 -0.018 -0.505 RESID 208 (R): -2.436 -0.021 -0.440 0.251 0.395 -0.201 RESID 209 (I): -0.299 0.128 1.619 -0.016 1.469 -0.193 RESID 210 (F): 0.306 0.270 2.352 3.177 0.405 0.745 RESID 211 (Q): 2.068 -0.264 1.765 1.801 -1.285 0.111 RESID 212 (E): 3.745 0.200 0.401 -0.879 0.189 0.309 RESID 213 (S): -1.031 -0.075 0.652 0.070 -0.994 0.417 RESID 214 (V): 3.715 -0.183 0.248 2.190 0.193 -1.233 RESID 215 (Y): -2.111 -0.403 -0.675 2.285 -0.370 -0.576 RESID 216 (K): -2.423 -0.018 0.746 -0.125 0.633 0.459 RESID 217 (T): 1.039 0.099 -0.052 0.463 0.174 -0.304 RESID 218 (Q): 1.585 0.415 -1.080 -0.788 ----- 0.871 RESID 219 (Q): 1.027 -1.581 -0.933 0.170 0.837 0.007 RESID 220 (T): 0.018 -0.433 -0.479 0.882 -0.085 -0.621 RESID 221 (I): 0.082 -0.528 1.695 0.007 -0.208 -0.786 RESID 222 (W): 2.443 -0.945 0.309 -0.611 -2.789 -0.526 RESID 223 (K): 2.293 -0.676 -0.357 0.534 0.581 0.584 RESID 224 (E): -1.795 -0.237 0.706 -0.044 -0.009 -0.023 RESID 225 (T): -2.881 0.089 -0.322 -0.167 1.314 -0.215 RESID 226 (R): 1.979 0.087 -0.939 -2.525 0.104 0.178 RESID 227 (N): -2.342 -0.032 -1.733 -1.650 -0.455 -0.195 RESID 228 (M): 0.036 0.288 -1.569 -2.811 0.332 0.139 RESID 229 (V): 0.033 0.013 -1.977 -2.453 1.279 0.324 RESID 230 (Q): 4.177 0.212 ----- -1.932 0.664 0.463 RESID 231 (R): ----- -0.162 -0.204 -0.183 ----- ----- RESID 232 (Q): -0.706 -0.311 1.548 0.839 -0.418 0.489 RESID 233 (F): 0.520 0.063 2.063 -0.503 -1.816 0.398 RESID 234 (I): 4.867 -0.254 -0.462 2.082 -2.235 0.332 DATA CS_STAT_INFO N RMS: 3.937 ppm Count: 140 Average Difference: -0.041 +/- 3.951 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 167 Average Difference: 0.020 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.329 ppm Count: 147 Average Difference: -0.158 +/- 1.324 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 159 Average Difference: -0.377 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 153 Average Difference: -0.113 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 147 Average Difference: -0.134 +/- 0.631 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.603 -0.135 RESID 71 (P): C 176.962 176.962 177.098 -0.136 RESID 71 (P): CA 63.105 63.105 61.934 1.171 RESID 71 (P): CB 32.338 32.338 32.647 -0.309 RESID 72 (L): N 122.020 122.020 120.148 1.872 RESID 72 (L): HA 4.351 4.351 4.258 0.093 RESID 72 (L): C 177.920 177.920 177.295 0.625 RESID 72 (L): CA 55.418 55.418 56.233 -0.816 RESID 72 (L): CB 42.186 42.186 41.766 0.420 RESID 72 (L): H 8.595 8.595 8.248 0.347 RESID 73 (G): N 110.197 110.197 106.963 3.234 RESID 73 (G): C 174.348 174.348 173.665 0.683 RESID 73 (G): CA 45.334 45.334 45.083 0.251 RESID 73 (G): H 8.542 8.542 8.199 0.343 RESID 74 (S): N 115.475 115.475 115.006 0.469 RESID 74 (S): HA 4.450 4.450 4.677 -0.227 RESID 74 (S): C 174.565 174.565 173.291 1.274 RESID 74 (S): CA 58.570 58.570 57.468 1.102 RESID 74 (S): CB 63.898 63.898 64.611 -0.713 RESID 74 (S): H 8.229 8.229 7.792 0.437 RESID 75 (E): N 122.107 122.107 121.859 0.248 RESID 75 (E): HA 4.368 4.368 4.478 -0.110 RESID 75 (E): C 176.281 176.281 175.580 0.701 RESID 75 (E): CA 56.552 56.552 56.358 0.194 RESID 75 (E): CB 30.276 30.276 30.479 -0.203 RESID 75 (E): H 8.566 8.566 8.617 -0.051 RESID 76 (E): N 122.031 122.031 124.010 -1.979 RESID 76 (E): HA 4.438 4.438 4.683 -0.245 RESID 76 (E): C 175.709 175.709 175.142 0.567 RESID 76 (E): CA 56.644 56.644 56.046 0.598 RESID 76 (E): CB 30.639 30.639 31.321 -0.682 RESID 76 (E): H 8.454 8.454 8.642 -0.188 RESID 77 (V): N 121.821 121.821 124.506 -2.685 RESID 77 (V): HA 4.201 4.201 4.521 -0.320 RESID 77 (V): C 173.726 173.726 174.659 -0.933 RESID 77 (V): CA 61.275 61.275 61.371 -0.096 RESID 77 (V): CB 34.463 34.463 33.917 0.546 RESID 77 (V): H 8.307 8.307 8.535 -0.228 RESID 78 (F): N 127.881 127.881 121.983 5.898 RESID 78 (F): HA 3.830 3.830 4.432 -0.602 RESID 78 (F): C 175.289 175.289 174.831 0.458 RESID 78 (F): CA 55.571 55.571 57.321 -1.750 RESID 78 (F): CB 38.141 38.141 38.964 -0.823 RESID 78 (F): H 8.450 8.450 8.416 0.034 RESID 79 (L): N 128.836 128.836 120.310 8.526 RESID 79 (L): HA 3.882 3.882 3.968 -0.086 RESID 79 (L): C 176.524 176.524 176.584 -0.060 RESID 79 (L): CA 54.976 54.976 56.569 -1.593 RESID 79 (L): CB 42.313 42.313 42.753 -0.440 RESID 79 (L): H 7.563 7.563 7.566 -0.003 RESID 80 (K): N 117.990 117.990 120.515 -2.525 RESID 80 (K): HA 4.242 4.242 4.327 -0.085 RESID 80 (K): C 175.996 175.996 175.789 0.207 RESID 80 (K): CA 60.912 60.912 57.339 3.573 RESID 80 (K): CB 32.044 32.044 34.119 -2.075 RESID 80 (K): H 8.391 8.391 8.434 -0.043 RESID 81 (F): N 106.529 106.529 116.270 -9.741 RESID 81 (F): HA 6.391 6.391 4.632 1.759 RESID 81 (F): C 172.583 172.583 172.628 -0.045 RESID 81 (F): CA 55.220 55.220 57.225 -2.005 RESID 81 (F): CB 42.967 42.967 40.742 2.225 RESID 81 (F): H 6.761 6.761 7.620 -0.859 RESID 82 (V): HA 4.995 4.995 4.332 0.663 RESID 82 (V): C 176.693 176.693 174.000 2.693 RESID 82 (V): CA 60.222 60.222 59.213 1.009 RESID 82 (V): CB 36.508 36.508 35.027 1.481 RESID 82 (V): H 7.792 7.792 7.969 -0.177 RESID 83 (I): N 124.817 124.817 126.305 -1.488 RESID 83 (I): HA 4.943 4.943 4.151 0.792 RESID 83 (I): C 174.354 174.354 174.226 0.128 RESID 83 (I): CA 60.694 60.694 59.773 0.921 RESID 83 (I): CB 38.611 38.611 37.653 0.958 RESID 83 (I): H 9.025 9.025 7.675 1.350 RESID 84 (L): N 132.312 132.312 129.343 2.969 RESID 84 (L): HA 4.667 4.667 4.074 0.593 RESID 84 (L): C 175.232 175.232 175.194 0.038 RESID 84 (L): CA 55.291 55.291 55.477 -0.186 RESID 84 (L): CB 42.706 42.706 41.597 1.109 RESID 84 (L): H 10.066 10.066 8.104 1.962 RESID 85 (H): HA 5.573 5.573 4.867 0.706 RESID 85 (H): C 172.642 172.642 173.256 -0.614 RESID 85 (H): CA 51.307 51.307 53.158 -1.851 RESID 85 (H): CB 34.598 34.598 31.347 3.251 RESID 85 (H): H 8.988 8.988 8.231 0.757 RESID 86 (A): N 123.524 123.524 121.703 1.821 RESID 86 (A): HA 4.543 4.543 4.640 -0.097 RESID 86 (A): C 181.404 181.404 177.089 4.315 RESID 86 (A): CA 51.443 51.443 50.489 0.954 RESID 86 (A): CB 18.995 18.995 20.454 -1.459 RESID 86 (A): H 9.436 9.436 8.582 0.854 RESID 87 (E): N 129.719 129.719 118.994 10.725 RESID 87 (E): HA 4.001 4.001 4.013 -0.012 RESID 87 (E): C 179.956 179.956 176.697 3.259 RESID 87 (E): CA 61.029 61.029 58.814 2.215 RESID 87 (E): CB 29.373 29.373 29.589 -0.216 RESID 87 (E): H 9.922 9.922 8.662 1.260 RESID 88 (D): N 117.980 117.980 118.322 -0.342 RESID 88 (D): HA 4.695 4.695 4.530 0.165 RESID 88 (D): C 175.596 175.596 175.986 -0.390 RESID 88 (D): CA 56.427 56.427 55.948 0.479 RESID 88 (D): CB 40.671 40.671 41.322 -0.650 RESID 88 (D): H 9.212 9.212 8.492 0.721 RESID 89 (D): N 116.739 116.739 116.564 0.175 RESID 89 (D): HA 5.377 5.377 4.819 0.558 RESID 89 (D): C 175.723 175.723 176.783 -1.060 RESID 89 (D): CA 53.345 53.345 52.717 0.628 RESID 89 (D): CB 41.907 41.907 39.638 2.269 RESID 89 (D): H 7.794 7.794 7.739 0.055 RESID 90 (T): N 118.331 118.331 115.649 2.682 RESID 90 (T): HA 3.307 3.307 3.375 -0.068 RESID 90 (T): C 174.378 174.378 175.508 -1.130 RESID 90 (T): CA 68.635 68.635 66.411 2.224 RESID 90 (T): CB 69.205 69.205 68.684 0.521 RESID 90 (T): H 7.605 7.605 7.909 -0.304 RESID 91 (D): N 119.419 119.419 119.197 0.222 RESID 91 (D): HA 4.367 4.367 4.324 0.043 RESID 91 (D): C 178.972 178.972 178.048 0.924 RESID 91 (D): CA 58.174 58.174 58.455 -0.281 RESID 91 (D): CB 39.565 39.565 40.708 -1.143 RESID 91 (D): H 8.708 8.708 8.593 0.115 RESID 92 (E): N 124.598 124.598 121.260 3.338 RESID 92 (E): HA 4.626 4.626 3.953 0.673 RESID 92 (E): C 177.696 177.696 178.186 -0.490 RESID 92 (E): CA 57.870 57.870 59.387 -1.517 RESID 92 (E): CB 29.396 29.396 29.214 0.182 RESID 92 (E): H 7.833 7.833 8.224 -0.391 RESID 93 (A): N 121.509 121.509 121.930 -0.421 RESID 93 (A): HA 3.799 3.799 4.046 -0.247 RESID 93 (A): C 178.965 178.965 179.739 -0.774 RESID 93 (A): CA 55.630 55.630 55.092 0.538 RESID 93 (A): CB 17.944 17.944 18.409 -0.465 RESID 93 (A): H 8.407 8.407 7.676 0.731 RESID 94 (L): N 119.066 119.066 120.285 -1.219 RESID 94 (L): HA 4.017 4.017 3.991 0.026 RESID 94 (L): C 178.508 178.508 178.621 -0.113 RESID 94 (L): CA 57.768 57.768 57.639 0.129 RESID 94 (L): CB 42.130 42.130 41.878 0.252 RESID 94 (L): H 8.436 8.436 7.598 0.838 RESID 95 (R): N 120.555 120.555 119.119 1.436 RESID 95 (R): HA 3.992 3.992 3.934 0.058 RESID 95 (R): C 180.277 180.277 179.090 1.187 RESID 95 (R): CA 60.067 60.067 59.293 0.774 RESID 95 (R): CB 29.175 29.175 29.643 -0.469 RESID 95 (R): H 7.856 7.856 8.362 -0.506 RESID 96 (V): N 120.718 120.718 119.225 1.493 RESID 96 (V): HA 3.524 3.524 3.717 -0.193 RESID 96 (V): C 176.850 176.850 177.283 -0.433 RESID 96 (V): CA 66.850 66.850 66.974 -0.124 RESID 96 (V): CB 31.434 31.434 32.101 -0.667 RESID 96 (V): H 8.248 8.248 7.744 0.504 RESID 97 (Q): N 121.635 121.635 119.088 2.547 RESID 97 (Q): HA 3.792 3.792 4.016 -0.224 RESID 97 (Q): C 177.862 177.862 178.170 -0.308 RESID 97 (Q): CA 60.233 60.233 59.055 1.178 RESID 97 (Q): CB 27.897 27.897 27.782 0.115 RESID 97 (Q): H 8.973 8.973 8.556 0.417 RESID 98 (N): N 116.684 116.684 118.784 -2.100 RESID 98 (N): HA 4.526 4.526 4.550 -0.024 RESID 98 (N): C 176.429 176.429 178.010 -1.581 RESID 98 (N): CA 56.129 56.129 55.990 0.139 RESID 98 (N): CB 37.819 37.819 38.508 -0.689 RESID 98 (N): H 8.465 8.465 8.601 -0.136 RESID 99 (L): N 122.785 122.785 119.994 2.791 RESID 99 (L): HA 4.342 4.342 4.177 0.165 RESID 99 (L): C 179.296 179.296 178.261 1.035 RESID 99 (L): CA 58.282 58.282 57.455 0.827 RESID 99 (L): CB 43.059 43.059 41.890 1.169 RESID 99 (L): H 8.140 8.140 7.522 0.618 RESID 100 (L): N 117.443 117.443 119.742 -2.299 RESID 100 (L): HA 4.004 4.004 4.320 -0.316 RESID 100 (L): C 179.062 179.062 177.816 1.246 RESID 100 (L): CA 58.304 58.304 57.582 0.722 RESID 100 (L): CB 41.189 41.189 42.237 -1.048 RESID 100 (L): H 8.371 8.371 8.879 -0.508 RESID 101 (Q): N 114.953 114.953 115.508 -0.555 RESID 101 (Q): HA 4.187 4.187 4.460 -0.273 RESID 101 (Q): C 177.814 177.814 175.328 2.486 RESID 101 (Q): CA 59.512 59.512 56.202 3.310 RESID 101 (Q): CB 29.994 29.994 27.368 2.626 RESID 101 (Q): H 8.531 8.531 7.863 0.668 RESID 102 (D): N 117.937 117.937 119.331 -1.394 RESID 102 (D): HA 4.532 4.532 4.564 -0.032 RESID 102 (D): C 177.576 177.576 175.988 1.588 RESID 102 (D): CA 56.543 56.543 55.230 1.313 RESID 102 (D): CB 40.049 40.049 41.820 -1.771 RESID 102 (D): H 9.018 9.018 7.794 1.224 RESID 103 (D): N 118.802 118.802 120.010 -1.208 RESID 103 (D): HA 4.538 4.538 4.177 0.361 RESID 103 (D): C 178.115 178.115 177.259 0.856 RESID 103 (D): CA 56.612 56.612 56.381 0.231 RESID 103 (D): CB 39.856 39.856 40.473 -0.617 RESID 103 (D): H 7.950 7.950 8.310 -0.360 RESID 104 (F): N 112.778 112.778 116.069 -3.291 RESID 104 (F): HA 4.625 4.625 4.633 -0.008 RESID 104 (F): C 176.336 176.336 176.419 -0.083 RESID 104 (F): CA 58.303 58.303 57.156 1.147 RESID 104 (F): CB 40.282 40.282 40.211 0.071 RESID 104 (F): H 7.181 7.181 7.340 -0.159 RESID 105 (G): N 108.053 108.053 108.775 -0.722 RESID 105 (G): C 174.593 174.593 175.111 -0.518 RESID 105 (G): CA 47.237 47.237 45.014 2.224 RESID 105 (G): H 6.783 6.783 7.755 -0.972 RESID 106 (I): N 124.005 124.005 120.795 3.210 RESID 106 (I): HA 3.837 3.837 3.965 -0.128 RESID 106 (I): C 172.315 172.315 174.133 -1.818 RESID 106 (I): CA 60.252 60.252 59.985 0.267 RESID 106 (I): CB 36.494 36.494 34.865 1.629 RESID 106 (I): H 8.682 8.682 8.666 0.016 RESID 107 (K): N 121.927 121.927 124.813 -2.886 RESID 107 (K): HA 4.697 4.697 4.915 -0.218 RESID 107 (K): CA 53.101 53.101 53.109 -0.008 RESID 107 (K): CB 35.257 35.257 34.890 0.367 RESID 107 (K): H 8.084 8.084 8.276 -0.192 RESID 108 (P): HA 4.699 4.699 4.494 0.205 RESID 108 (P): C 174.803 174.803 175.579 -0.776 RESID 108 (P): CA 62.155 62.155 62.576 -0.421 RESID 108 (P): CB 34.658 34.658 32.938 1.720 RESID 109 (G): N 109.491 109.491 107.691 1.800 RESID 109 (G): C 171.469 171.469 172.668 -1.199 RESID 109 (G): CA 43.517 43.517 43.830 -0.313 RESID 109 (G): H 7.983 7.983 8.201 -0.218 RESID 110 (I): N 113.678 113.678 122.711 -9.033 RESID 110 (I): HA 4.804 4.804 4.484 0.320 RESID 110 (I): C 174.798 174.798 173.455 1.343 RESID 110 (I): CA 59.955 59.955 58.938 1.017 RESID 110 (I): CB 43.231 43.231 41.279 1.952 RESID 110 (I): H 7.176 7.176 8.204 -1.028 RESID 111 (I): N 115.809 115.809 119.373 -3.564 RESID 111 (I): HA 5.144 5.144 4.145 0.999 RESID 111 (I): C 177.098 177.098 175.198 1.900 RESID 111 (I): CA 60.036 60.036 59.996 0.040 RESID 111 (I): CB 38.631 38.631 39.100 -0.469 RESID 111 (I): H 8.371 8.371 8.050 0.321 RESID 112 (F): N 123.974 123.974 119.458 4.516 RESID 112 (F): HA 4.223 4.223 4.423 -0.200 RESID 112 (F): C 177.023 177.023 175.346 1.677 RESID 112 (F): CA 61.757 61.757 58.780 2.977 RESID 112 (F): CB 40.379 40.379 40.068 0.311 RESID 112 (F): H 9.410 9.410 7.699 1.711 RESID 113 (A): HA 4.164 4.164 4.342 -0.178 RESID 113 (A): CA 54.431 54.431 53.253 1.178 RESID 113 (A): CB 19.709 19.709 19.305 0.404 RESID 113 (A): H 9.707 9.707 7.484 2.223 RESID 114 (E): HA 4.380 4.380 4.405 -0.025 RESID 114 (E): C 176.521 176.521 176.793 -0.272 RESID 114 (E): CA 55.915 55.915 56.525 -0.610 RESID 114 (E): CB 30.180 30.180 30.077 0.103 RESID 114 (E): H 7.804 7.804 8.048 -0.244 RESID 115 (M): N 121.325 121.325 121.506 -0.181 RESID 115 (M): HA 4.303 4.303 4.350 -0.047 RESID 115 (M): C 173.968 173.968 174.575 -0.607 RESID 115 (M): CA 55.062 55.062 55.445 -0.383 RESID 115 (M): CB 31.976 31.976 33.426 -1.450 RESID 115 (M): H 7.514 7.514 7.377 0.137 RESID 116 (P): HA 4.292 4.292 4.448 -0.156 RESID 116 (P): C 176.829 176.829 175.787 1.042 RESID 116 (P): CA 63.807 63.807 63.459 0.348 RESID 116 (P): CB 31.459 31.459 29.819 1.640 RESID 117 (H): HA 4.680 4.680 4.344 0.336 RESID 117 (H): C 175.685 175.685 177.083 -1.398 RESID 117 (H): CA 55.391 55.391 56.922 -1.531 RESID 117 (H): CB 29.986 29.986 31.728 -1.742 RESID 117 (H): H 8.366 8.366 8.459 -0.093 RESID 118 (G): N 108.899 108.899 108.421 0.478 RESID 118 (G): CA 45.325 45.325 45.574 -0.249 RESID 118 (G): H 8.450 8.450 8.632 -0.182 RESID 119 (R): N 118.493 118.493 121.307 -2.814 RESID 119 (R): H 8.340 8.340 8.234 0.106 RESID 120 (Q): CB 29.683 29.683 29.731 -0.048 RESID 120 (Q): H 7.925 7.925 8.409 -0.484 RESID 121 (H): HA 4.523 4.523 4.356 0.167 RESID 121 (H): CA 56.604 56.604 56.544 0.060 RESID 121 (H): CB 30.351 30.351 30.330 0.021 RESID 122 (L): N 121.248 121.248 124.547 -3.299 RESID 122 (L): HA 4.217 4.217 4.366 -0.149 RESID 122 (L): CA 55.093 55.093 53.278 1.815 RESID 122 (L): CB 41.911 41.911 42.252 -0.341 RESID 122 (L): H 7.991 7.991 7.966 0.025 RESID 123 (Q): N 120.331 120.331 124.598 -4.267 RESID 123 (Q): CB 29.674 29.674 30.435 -0.761 RESID 123 (Q): H 8.324 8.324 8.917 -0.593 RESID 124 (N): HA 3.904 3.904 4.896 -0.992 RESID 125 (L): HA 3.585 3.585 4.420 -0.835 RESID 125 (L): C 178.480 178.480 177.090 1.390 RESID 125 (L): CA 57.197 57.197 56.857 0.340 RESID 125 (L): CB 40.425 40.425 40.760 -0.335 RESID 126 (D): N 118.356 118.356 117.758 0.598 RESID 126 (D): HA 4.423 4.423 4.297 0.126 RESID 126 (D): C 179.291 179.291 177.231 2.060 RESID 126 (D): CA 57.729 57.729 56.310 1.419 RESID 126 (D): CB 40.101 40.101 39.426 0.675 RESID 126 (D): H 7.786 7.786 8.776 -0.990 RESID 127 (D): HA 4.535 4.535 4.510 0.025 RESID 127 (D): CA 56.882 56.882 56.685 0.197 RESID 127 (D): CB 39.678 39.678 40.629 -0.951 RESID 128 (A): HA 3.996 3.996 4.404 -0.408 RESID 128 (A): CA 54.072 54.072 53.022 1.050 RESID 128 (A): CB 18.621 18.621 19.473 -0.852 RESID 129 (V): N 113.952 113.952 117.540 -3.588 RESID 129 (V): HA 5.338 5.338 4.056 1.282 RESID 129 (V): CA 62.445 62.445 61.488 0.957 RESID 129 (V): CB 33.008 33.008 30.060 2.948 RESID 129 (V): H 7.791 7.791 7.212 0.579 RESID 130 (N): HA 4.230 4.230 5.014 -0.784 RESID 130 (N): CB 41.594 41.594 40.365 1.229 RESID 130 (N): H 7.120 7.120 7.326 -0.206 RESID 131 (G): C 172.482 172.482 173.561 -1.079 RESID 131 (G): CA 45.545 45.545 46.461 -0.916 RESID 132 (S): N 111.392 111.392 114.393 -3.001 RESID 132 (S): HA 4.401 4.401 4.278 0.123 RESID 132 (S): C 172.693 172.693 172.505 0.188 RESID 132 (S): CA 55.450 55.450 56.895 -1.445 RESID 132 (S): CB 66.854 66.854 65.158 1.696 RESID 132 (S): H 7.189 7.189 7.381 -0.192 RESID 133 (A): N 121.359 121.359 121.820 -0.461 RESID 133 (A): HA 4.435 4.435 4.540 -0.105 RESID 133 (A): C 177.717 177.717 175.260 2.457 RESID 133 (A): CA 53.160 53.160 51.118 2.042 RESID 133 (A): CB 18.578 18.578 20.196 -1.618 RESID 133 (A): H 6.930 6.930 8.248 -1.318 RESID 134 (W): N 114.958 114.958 114.741 0.217 RESID 134 (W): HA 5.855 5.855 4.980 0.875 RESID 134 (W): C 177.146 177.146 173.774 3.372 RESID 134 (W): CA 58.416 58.416 55.941 2.475 RESID 134 (W): CB 32.868 32.868 31.808 1.060 RESID 134 (W): H 7.872 7.872 7.421 0.451 RESID 135 (T): N 121.820 121.820 110.882 10.938 RESID 135 (T): HA 5.278 5.278 5.448 -0.170 RESID 135 (T): C 173.684 173.684 174.551 -0.867 RESID 135 (T): CA 62.154 62.154 59.530 2.624 RESID 135 (T): CB 69.761 69.761 71.763 -2.002 RESID 135 (T): H 8.979 8.979 8.452 0.527 RESID 136 (I): N 128.878 128.878 124.765 4.113 RESID 136 (I): HA 4.946 4.946 5.112 -0.166 RESID 136 (I): C 175.262 175.262 175.494 -0.232 RESID 136 (I): CA 59.626 59.626 59.255 0.371 RESID 136 (I): CB 39.775 39.775 38.144 1.631 RESID 136 (I): H 9.521 9.521 8.182 1.339 RESID 137 (L): N 126.554 126.554 126.086 0.468 RESID 137 (L): HA 4.786 4.786 4.667 0.119 RESID 137 (L): C 173.786 173.786 175.951 -2.165 RESID 137 (L): CA 52.498 52.498 53.187 -0.689 RESID 137 (L): CB 41.216 41.216 43.240 -2.024 RESID 137 (L): H 8.539 8.539 8.066 0.473 RESID 138 (L): N 126.236 126.236 124.888 1.348 RESID 138 (L): HA 4.312 4.312 3.992 0.320 RESID 138 (L): C 173.751 173.751 175.855 -2.104 RESID 138 (L): CA 54.761 54.761 53.953 0.808 RESID 138 (L): CB 41.669 41.669 39.992 1.677 RESID 138 (L): H 7.954 7.954 7.818 0.136 RESID 139 (L): N 126.937 126.937 125.604 1.333 RESID 139 (L): HA 3.632 3.632 4.037 -0.405 RESID 139 (L): C 173.927 173.927 176.499 -2.572 RESID 139 (L): CA 56.748 56.748 55.638 1.110 RESID 139 (L): CB 40.962 40.962 40.679 0.283 RESID 139 (L): H 8.737 8.737 7.922 0.815 RESID 140 (T): N 116.658 116.658 116.405 0.253 RESID 140 (T): HA 4.846 4.846 4.684 0.162 RESID 140 (T): C 175.516 175.516 175.038 0.478 RESID 140 (T): CA 59.850 59.850 60.419 -0.569 RESID 140 (T): CB 73.512 73.512 72.216 1.296 RESID 140 (T): H 7.223 7.223 7.704 -0.481 RESID 141 (E): N 120.916 120.916 121.838 -0.922 RESID 141 (E): HA 4.151 4.151 4.135 0.016 RESID 141 (E): C 179.685 179.685 177.864 1.821 RESID 141 (E): CA 60.026 60.026 60.577 -0.551 RESID 141 (E): CB 28.761 28.761 29.682 -0.921 RESID 141 (E): H 9.694 9.694 9.142 0.552 RESID 142 (N): N 118.393 118.393 116.378 2.015 RESID 142 (N): HA 4.463 4.463 4.586 -0.123 RESID 142 (N): C 176.654 176.654 175.872 0.782 RESID 142 (N): CA 56.306 56.306 55.101 1.205 RESID 142 (N): CB 37.416 37.416 38.333 -0.917 RESID 142 (N): H 8.390 8.390 8.418 -0.028 RESID 143 (F): N 116.911 116.911 120.138 -3.227 RESID 143 (F): HA 4.300 4.300 4.563 -0.263 RESID 143 (F): C 177.764 177.764 176.366 1.398 RESID 143 (F): CA 61.410 61.410 59.347 2.063 RESID 143 (F): CB 39.996 39.996 39.743 0.253 RESID 143 (F): H 7.857 7.857 7.704 0.153 RESID 144 (L): N 120.359 120.359 122.308 -1.949 RESID 144 (L): HA 4.113 4.113 4.054 0.059 RESID 144 (L): C 177.076 177.076 178.699 -1.623 RESID 144 (L): CA 57.663 57.663 58.572 -0.909 RESID 144 (L): CB 42.413 42.413 41.215 1.198 RESID 144 (L): H 8.054 8.054 8.649 -0.595 RESID 145 (R): N 116.602 116.602 116.450 0.152 RESID 145 (R): HA 4.091 4.091 4.136 -0.045 RESID 145 (R): C 177.311 177.311 178.874 -1.563 RESID 145 (R): CA 58.679 58.679 57.999 0.680 RESID 145 (R): CB 31.253 31.253 29.122 2.131 RESID 145 (R): H 7.801 7.801 7.883 -0.082 RESID 146 (D): N 113.741 113.741 119.579 -5.838 RESID 146 (D): HA 4.869 4.869 4.372 0.497 RESID 146 (D): C 177.071 177.071 177.697 -0.626 RESID 146 (D): CA 55.630 55.630 57.534 -1.904 RESID 146 (D): CB 42.599 42.599 40.989 1.610 RESID 146 (D): H 8.356 8.356 7.796 0.560 RESID 147 (T): N 116.904 116.904 114.671 2.233 RESID 147 (T): HA 4.337 4.337 3.686 0.651 RESID 147 (T): C 176.428 176.428 175.892 0.536 RESID 147 (T): CA 65.465 65.465 65.318 0.147 RESID 147 (T): CB 68.835 68.835 67.802 1.033 RESID 147 (T): H 7.740 7.740 8.122 -0.382 RESID 148 (W): N 120.338 120.338 122.577 -2.239 RESID 148 (W): HA 3.825 3.825 3.728 0.097 RESID 148 (W): C 176.661 176.661 177.598 -0.937 RESID 148 (W): CA 58.972 58.972 60.172 -1.200 RESID 148 (W): CB 30.748 30.748 29.170 1.578 RESID 148 (W): H 8.245 8.245 8.386 -0.141 RESID 149 (C): N 111.177 111.177 116.746 -5.569 RESID 149 (C): HA 4.127 4.127 3.974 0.153 RESID 149 (C): C 174.065 174.065 176.457 -2.392 RESID 149 (C): CA 58.482 58.482 62.215 -3.733 RESID 149 (C): CB 26.987 26.987 27.969 -0.982 RESID 149 (C): H 7.045 7.045 7.323 -0.278 RESID 150 (N): N 118.034 118.034 118.544 -0.510 RESID 150 (N): HA 5.218 5.218 4.572 0.646 RESID 150 (N): C 175.839 175.839 177.813 -1.974 RESID 150 (N): CA 53.355 53.355 56.347 -2.992 RESID 150 (N): CB 40.393 40.393 38.450 1.942 RESID 150 (N): H 7.589 7.589 8.250 -0.661 RESID 151 (F): N 122.427 122.427 118.451 3.976 RESID 151 (F): HA 3.886 3.886 4.913 -1.027 RESID 151 (F): CA 61.683 61.683 57.855 3.828 RESID 151 (F): CB 37.439 37.439 38.200 -0.761 RESID 151 (F): H 7.857 7.857 8.471 -0.614 RESID 152 (Q): N 109.068 109.068 118.560 -9.492 RESID 152 (Q): HA 3.904 3.904 3.965 -0.061 RESID 152 (Q): C 175.732 175.732 177.845 -2.113 RESID 152 (Q): CA 57.067 57.067 58.427 -1.360 RESID 152 (Q): CB 27.431 27.431 28.438 -1.007 RESID 152 (Q): H 7.641 7.641 7.550 0.091 RESID 153 (F): N 117.576 117.576 116.408 1.168 RESID 153 (F): HA 4.410 4.410 4.559 -0.148 RESID 153 (F): C 174.659 174.659 175.152 -0.493 RESID 153 (F): CA 57.631 57.631 57.443 0.188 RESID 153 (F): CB 38.362 38.362 40.906 -2.544 RESID 153 (F): H 6.917 6.917 7.695 -0.778 RESID 154 (Y): N 120.952 120.952 120.789 0.163 RESID 154 (Y): HA 4.734 4.734 4.824 -0.090 RESID 154 (Y): C 175.226 175.226 175.619 -0.393 RESID 154 (Y): CA 58.430 58.430 55.519 2.911 RESID 154 (Y): CB 38.287 38.287 38.733 -0.446 RESID 154 (Y): H 7.742 7.742 7.694 0.048 RESID 155 (T): N 119.999 119.999 122.584 -2.585 RESID 155 (T): HA 3.791 3.791 4.035 -0.243 RESID 155 (T): C 176.811 176.811 176.093 0.718 RESID 155 (T): CA 66.374 66.374 64.221 2.153 RESID 155 (T): CB 69.285 69.285 68.526 0.759 RESID 155 (T): H 8.908 8.908 8.830 0.078 RESID 156 (S): N 119.594 119.594 117.338 2.256 RESID 156 (S): HA 4.382 4.382 4.123 0.259 RESID 156 (S): C 176.859 176.859 176.420 0.439 RESID 156 (S): CA 62.313 62.313 61.297 1.016 RESID 156 (S): CB 62.501 62.501 62.488 0.013 RESID 156 (S): H 9.186 9.186 8.365 0.821 RESID 157 (L): N 122.924 122.924 120.376 2.548 RESID 157 (L): HA 3.933 3.933 3.858 0.075 RESID 157 (L): C 178.537 178.537 178.888 -0.351 RESID 157 (L): CA 58.194 58.194 57.118 1.076 RESID 157 (L): CB 41.231 41.231 40.825 0.406 RESID 157 (L): H 7.734 7.734 7.166 0.568 RESID 158 (M): N 116.451 116.451 116.451 0.000 RESID 158 (M): HA 4.510 4.510 3.878 0.632 RESID 158 (M): C 179.292 179.292 178.371 0.921 RESID 158 (M): CA 56.193 56.193 57.779 -1.586 RESID 158 (M): H 8.366 8.366 7.335 1.031 RESID 159 (N): N 118.316 118.316 116.244 2.072 RESID 159 (N): HA 4.569 4.569 4.626 -0.057 RESID 159 (N): C 177.766 177.766 176.586 1.180 RESID 159 (N): CA 56.009 56.009 55.381 0.628 RESID 159 (N): CB 36.843 36.843 39.440 -2.597 RESID 159 (N): H 8.534 8.534 8.005 0.529 RESID 160 (S): N 115.660 115.660 115.942 -0.282 RESID 160 (S): HA 4.580 4.580 4.338 0.242 RESID 160 (S): C 180.435 180.435 176.508 3.927 RESID 160 (S): CA 61.615 61.615 60.468 1.147 RESID 160 (S): CB 62.656 62.656 63.192 -0.536 RESID 160 (S): H 8.154 8.154 7.835 0.319 RESID 161 (V): N 125.026 125.026 122.443 2.583 RESID 161 (V): HA 3.579 3.579 3.702 -0.123 RESID 161 (V): C 176.113 176.113 175.770 0.343 RESID 161 (V): CA 67.327 67.327 66.162 1.165 RESID 161 (V): CB 31.640 31.640 31.456 0.184 RESID 161 (V): H 8.861 8.861 7.854 1.007 RESID 162 (N): N 114.341 114.341 115.158 -0.817 RESID 162 (N): HA 4.817 4.817 4.605 0.212 RESID 162 (N): C 174.019 174.019 175.075 -1.056 RESID 162 (N): CA 53.401 53.401 52.957 0.444 RESID 162 (N): CB 38.448 38.448 39.109 -0.661 RESID 162 (N): H 8.116 8.116 7.622 0.494 RESID 163 (R): N 115.305 115.305 117.479 -2.174 RESID 163 (R): HA 4.288 4.288 3.890 0.398 RESID 163 (R): C 176.343 176.343 175.839 0.504 RESID 163 (R): CA 57.698 57.698 56.928 0.770 RESID 163 (R): CB 27.739 27.739 26.955 0.784 RESID 163 (R): H 8.291 8.291 7.966 0.325 RESID 164 (Q): N 114.381 114.381 117.957 -3.576 RESID 164 (Q): HA 4.614 4.614 4.029 0.585 RESID 164 (Q): C 175.660 175.660 177.185 -1.525 RESID 164 (Q): CA 54.464 54.464 57.222 -2.758 RESID 164 (Q): CB 30.278 30.278 29.200 1.078 RESID 164 (Q): H 8.823 8.823 7.917 0.906 RESID 165 (H): N 123.565 123.565 116.719 6.846 RESID 165 (H): HA 4.237 4.237 4.687 -0.450 RESID 165 (H): C 176.474 176.474 174.309 2.165 RESID 165 (H): CA 57.096 57.096 53.972 3.124 RESID 165 (H): CB 31.549 31.549 27.088 4.461 RESID 165 (H): H 8.008 8.008 8.326 -0.318 RESID 166 (K): N 126.909 126.909 120.927 5.982 RESID 166 (K): HA 4.000 4.000 4.576 -0.576 RESID 166 (K): C 177.153 177.153 176.162 0.991 RESID 166 (K): CA 59.046 59.046 53.334 5.712 RESID 166 (K): CB 33.665 33.665 34.839 -1.174 RESID 166 (K): H 8.320 8.320 7.438 0.882 RESID 167 (Y): N 113.200 113.200 119.664 -6.464 RESID 167 (Y): HA 5.097 5.097 4.053 1.044 RESID 167 (Y): C 172.019 172.019 175.341 -3.322 RESID 167 (Y): CA 57.352 57.352 60.350 -2.998 RESID 167 (Y): CB 39.241 39.241 38.049 1.192 RESID 167 (Y): H 9.807 9.807 8.775 1.032 RESID 168 (N): N 125.160 125.160 115.917 9.243 RESID 168 (N): HA 5.260 5.260 4.586 0.674 RESID 168 (N): C 174.604 174.604 174.480 0.124 RESID 168 (N): CA 52.756 52.756 51.537 1.219 RESID 168 (N): CB 43.056 43.056 38.183 4.873 RESID 168 (N): H 7.910 7.910 6.608 1.302 RESID 169 (S): N 117.630 117.630 115.587 2.043 RESID 169 (S): HA 4.913 4.913 4.668 0.245 RESID 169 (S): C 173.136 173.136 172.959 0.177 RESID 169 (S): CA 57.629 57.629 56.617 1.012 RESID 169 (S): CB 65.921 65.921 65.929 -0.008 RESID 169 (S): H 7.778 7.778 8.263 -0.485 RESID 170 (V): N 120.328 120.328 122.266 -1.938 RESID 170 (V): HA 5.092 5.092 4.844 0.248 RESID 170 (V): C 175.461 175.461 174.791 0.670 RESID 170 (V): CA 60.171 60.171 61.422 -1.251 RESID 170 (V): CB 33.668 33.668 34.737 -1.069 RESID 170 (V): H 8.203 8.203 8.579 -0.376 RESID 171 (I): N 123.237 123.237 128.546 -5.309 RESID 171 (I): HA 4.711 4.711 4.678 0.033 RESID 171 (I): C 174.028 174.028 173.092 0.936 RESID 171 (I): CA 56.099 56.099 57.668 -1.569 RESID 171 (I): CB 40.482 40.482 41.798 -1.316 RESID 171 (I): H 9.012 9.012 9.255 -0.243 RESID 172 (P): HA 4.595 4.595 4.816 -0.221 RESID 172 (P): C 174.587 174.587 175.902 -1.315 RESID 172 (P): CA 62.498 62.498 62.364 0.134 RESID 172 (P): CB 32.485 32.485 31.500 0.985 RESID 173 (M): N 123.316 123.316 126.063 -2.747 RESID 173 (M): HA 5.487 5.487 4.676 0.811 RESID 173 (M): C 173.766 173.766 175.006 -1.240 RESID 173 (M): CA 53.912 53.912 55.483 -1.571 RESID 173 (M): CB 36.600 36.600 35.287 1.313 RESID 173 (M): H 9.082 9.082 8.231 0.851 RESID 174 (R): N 127.500 127.500 122.126 5.374 RESID 174 (R): HA 5.000 5.000 4.864 0.136 RESID 174 (R): C 173.940 173.940 173.806 0.134 RESID 174 (R): CA 52.954 52.954 52.407 0.547 RESID 174 (R): CB 30.546 30.546 30.922 -0.376 RESID 174 (R): H 8.822 8.822 8.106 0.716 RESID 175 (P): HA 4.744 4.744 4.898 -0.154 RESID 175 (P): C 175.505 175.505 176.917 -1.412 RESID 175 (P): CA 61.837 61.837 62.049 -0.212 RESID 175 (P): CB 33.332 33.332 32.648 0.684 RESID 176 (L): N 115.861 115.861 122.269 -6.408 RESID 176 (L): HA 3.674 3.674 4.256 -0.582 RESID 176 (L): C 177.418 177.418 178.144 -0.726 RESID 176 (L): CA 57.282 57.282 56.589 0.693 RESID 176 (L): CB 43.799 43.799 41.185 2.614 RESID 176 (L): H 8.092 8.092 8.415 -0.323 RESID 177 (N): N 110.979 110.979 118.388 -7.409 RESID 177 (N): HA 4.731 4.731 4.565 0.166 RESID 177 (N): C 173.079 173.079 175.128 -2.049 RESID 177 (N): CA 52.423 52.423 54.160 -1.737 RESID 177 (N): CB 39.418 39.418 38.350 1.068 RESID 177 (N): H 7.181 7.181 8.359 -1.178 RESID 178 (N): N 117.997 117.997 118.074 -0.077 RESID 178 (N): HA 4.367 4.367 5.090 -0.723 RESID 178 (N): CA 53.426 53.426 51.290 2.136 RESID 178 (N): CB 38.787 38.787 40.076 -1.289 RESID 178 (N): H 9.052 9.052 7.943 1.109 RESID 179 (P): HA 4.430 4.430 4.380 0.050 RESID 179 (P): C 177.073 177.073 175.701 1.372 RESID 179 (P): CA 62.810 62.810 62.480 0.330 RESID 179 (P): CB 31.286 31.286 32.745 -1.459 RESID 180 (L): N 123.894 123.894 123.365 0.529 RESID 180 (L): HA 4.309 4.309 4.782 -0.473 RESID 180 (L): C 174.352 174.352 174.843 -0.491 RESID 180 (L): CA 51.976 51.976 51.866 0.110 RESID 180 (L): CB 43.561 43.561 44.440 -0.879 RESID 180 (L): H 7.873 7.873 8.273 -0.400 RESID 181 (P): HA 4.406 4.406 4.628 -0.222 RESID 181 (P): C 178.584 178.584 178.033 0.551 RESID 181 (P): CA 63.248 63.248 62.311 0.937 RESID 181 (P): CB 32.570 32.570 32.519 0.051 RESID 182 (R): N 126.222 126.222 119.221 7.001 RESID 182 (R): HA 3.709 3.709 3.948 -0.239 RESID 182 (R): C 179.685 179.685 178.281 1.404 RESID 182 (R): CA 60.639 60.639 59.507 1.132 RESID 182 (R): CB 29.946 29.946 29.829 0.117 RESID 182 (R): H 9.236 9.236 8.760 0.476 RESID 183 (E): N 117.101 117.101 116.906 0.195 RESID 183 (E): HA 4.152 4.152 4.119 0.033 RESID 183 (E): C 176.838 176.838 176.761 0.077 RESID 183 (E): CA 58.799 58.799 58.256 0.543 RESID 183 (E): CB 28.263 28.263 29.016 -0.753 RESID 183 (E): H 9.859 9.859 8.523 1.336 RESID 184 (R): N 117.188 117.188 117.183 0.005 RESID 184 (R): HA 4.338 4.338 4.677 -0.339 RESID 184 (R): C 175.299 175.299 175.402 -0.103 RESID 184 (R): CA 55.164 55.164 55.007 0.157 RESID 184 (R): CB 30.712 30.712 31.608 -0.896 RESID 184 (R): H 7.453 7.453 7.837 -0.384 RESID 185 (T): N 118.284 118.284 117.499 0.785 RESID 185 (T): HA 3.847 3.847 4.398 -0.551 RESID 185 (T): C 172.217 172.217 172.497 -0.280 RESID 185 (T): CA 62.037 62.037 59.941 2.096 RESID 185 (T): CB 69.518 69.518 69.908 -0.390 RESID 185 (T): H 7.395 7.395 7.387 0.008 RESID 186 (P): HA 4.127 4.127 4.223 -0.096 RESID 186 (P): CA 62.876 62.876 61.572 1.304 RESID 186 (P): CB 32.646 32.646 31.697 0.949 RESID 187 (F): N 125.626 125.626 118.833 6.793 RESID 187 (F): HA 4.051 4.051 4.143 -0.092 RESID 187 (F): C 178.110 178.110 176.132 1.978 RESID 187 (F): CA 62.064 62.064 59.936 2.128 RESID 187 (F): CB 38.873 38.873 37.592 1.281 RESID 187 (F): H 8.787 8.787 8.250 0.537 RESID 188 (A): N 118.568 118.568 122.863 -4.295 RESID 188 (A): HA 4.076 4.076 4.361 -0.285 RESID 188 (A): C 178.312 178.312 179.619 -1.307 RESID 188 (A): CA 54.355 54.355 54.241 0.114 RESID 188 (A): CB 18.958 18.958 18.855 0.103 RESID 188 (A): H 9.102 9.102 7.750 1.352 RESID 189 (L): N 109.912 109.912 117.824 -7.912 RESID 189 (L): HA 4.397 4.397 4.086 0.311 RESID 189 (L): C 177.467 177.467 177.768 -0.301 RESID 189 (L): CA 53.435 53.435 56.468 -3.033 RESID 189 (L): CB 41.928 41.928 41.600 0.328 RESID 189 (L): H 7.448 7.448 7.781 -0.333 RESID 190 (Q): N 118.822 118.822 117.083 1.739 RESID 190 (Q): HA 4.063 4.063 4.207 -0.144 RESID 190 (Q): C 176.574 176.574 176.653 -0.079 RESID 190 (Q): CA 57.898 57.898 57.352 0.546 RESID 190 (Q): CB 28.201 28.201 29.267 -1.066 RESID 190 (Q): H 7.589 7.589 8.282 -0.693 RESID 191 (T): N 107.881 107.881 109.475 -1.594 RESID 191 (T): HA 4.267 4.267 4.493 -0.226 RESID 191 (T): C 173.935 173.935 174.629 -0.694 RESID 191 (T): CA 61.435 61.435 61.563 -0.128 RESID 191 (T): CB 68.910 68.910 69.828 -0.918 RESID 191 (T): H 7.378 7.378 7.704 -0.326 RESID 192 (I): N 120.903 120.903 121.784 -0.881 RESID 192 (I): HA 4.156 4.156 4.130 0.026 RESID 192 (I): C 175.244 175.244 176.209 -0.965 RESID 192 (I): CA 60.808 60.808 60.639 0.169 RESID 192 (I): CB 39.705 39.705 39.722 -0.017 RESID 192 (I): H 7.247 7.247 7.006 0.241 RESID 193 (N): N 123.645 123.645 122.853 0.792 RESID 193 (N): HA 4.434 4.434 4.554 -0.120 RESID 193 (N): C 173.775 173.775 174.591 -0.816 RESID 193 (N): CA 54.222 54.222 52.970 1.252 RESID 193 (N): CB 38.172 38.172 36.842 1.330 RESID 193 (N): H 8.491 8.491 8.682 -0.191 RESID 194 (A): N 123.573 123.573 121.707 1.866 RESID 194 (A): HA 4.610 4.610 4.171 0.439 RESID 194 (A): C 177.967 177.967 176.561 1.406 RESID 194 (A): CA 50.876 50.876 51.937 -1.061 RESID 194 (A): CB 20.142 20.142 19.904 0.238 RESID 194 (A): H 8.028 8.028 8.089 -0.061 RESID 195 (L): N 120.688 120.688 119.479 1.209 RESID 195 (L): HA 4.538 4.538 4.680 -0.142 RESID 195 (L): C 175.857 175.857 175.526 0.331 RESID 195 (L): CA 53.843 53.843 53.611 0.232 RESID 195 (L): CB 44.325 44.325 44.453 -0.128 RESID 195 (L): H 8.592 8.592 7.843 0.749 RESID 196 (E): N 125.671 125.671 120.932 4.739 RESID 196 (E): HA 4.751 4.751 4.599 0.152 RESID 196 (E): C 175.517 175.517 175.203 0.314 RESID 196 (E): CA 54.873 54.873 56.013 -1.140 RESID 196 (E): CB 30.224 30.224 33.490 -3.266 RESID 196 (E): H 9.179 9.179 8.745 0.434 RESID 197 (E): N 126.907 126.907 122.882 4.025 RESID 197 (E): HA 2.522 2.522 4.119 -1.597 RESID 197 (E): C 175.709 175.709 176.876 -1.167 RESID 197 (E): CA 58.585 58.585 56.752 1.833 RESID 197 (E): CB 30.408 30.408 30.400 0.008 RESID 197 (E): H 7.843 7.843 8.392 -0.549 RESID 198 (E): N 113.112 113.112 118.300 -5.188 RESID 198 (E): HA 3.993 3.993 4.336 -0.343 RESID 198 (E): C 176.498 176.498 176.324 0.174 RESID 198 (E): CA 56.136 56.136 56.571 -0.435 RESID 198 (E): CB 29.577 29.577 29.525 0.052 RESID 198 (E): H 8.501 8.501 8.387 0.114 RESID 199 (S): N 114.023 114.023 114.227 -0.204 RESID 199 (S): HA 4.401 4.401 4.744 -0.343 RESID 199 (S): C 177.207 177.207 174.873 2.334 RESID 199 (S): CA 57.608 57.608 56.069 1.538 RESID 199 (S): CB 64.481 64.481 64.484 -0.003 RESID 199 (S): H 7.582 7.582 7.605 -0.023 RESID 200 (R): HA 4.259 4.259 4.345 -0.086 RESID 200 (R): C 177.821 177.821 177.017 0.804 RESID 200 (R): CA 58.348 58.348 57.286 1.062 RESID 200 (R): CB 29.678 29.678 30.224 -0.546 RESID 201 (G): N 105.077 105.077 106.452 -1.375 RESID 201 (G): C 174.646 174.646 174.822 -0.176 RESID 201 (G): CA 44.950 44.950 44.520 0.430 RESID 201 (G): H 8.590 8.590 7.978 0.612 RESID 202 (F): N 122.148 122.148 123.723 -1.575 RESID 202 (F): HA 4.500 4.500 4.612 -0.112 RESID 202 (F): C 172.781 172.781 174.523 -1.742 RESID 202 (F): CA 62.397 62.397 60.078 2.319 RESID 202 (F): CB 36.737 36.737 37.016 -0.279 RESID 202 (F): H 7.728 7.728 7.713 0.015 RESID 203 (P): HA 3.841 3.841 3.710 0.131 RESID 203 (P): C 178.972 178.972 178.690 0.282 RESID 203 (P): CA 66.509 66.509 65.372 1.137 RESID 203 (P): CB 30.921 30.921 30.813 0.108 RESID 204 (T): N 111.604 111.604 115.825 -4.221 RESID 204 (T): HA 4.007 4.007 3.773 0.234 RESID 204 (T): C 176.296 176.296 176.402 -0.106 RESID 204 (T): CA 65.322 65.322 67.463 -2.141 RESID 204 (T): CB 68.767 68.767 68.441 0.326 RESID 204 (T): H 7.187 7.187 7.918 -0.731 RESID 205 (Q): N 122.378 122.378 119.822 2.556 RESID 205 (Q): HA 3.872 3.872 3.795 0.077 RESID 205 (Q): C 178.210 178.210 178.192 0.018 RESID 205 (Q): CA 58.788 58.788 58.958 -0.170 RESID 205 (Q): CB 28.369 28.369 28.433 -0.064 RESID 205 (Q): H 7.980 7.980 8.300 -0.320 RESID 206 (V): N 118.057 118.057 119.440 -1.383 RESID 206 (V): HA 3.007 3.007 2.866 0.141 RESID 206 (V): C 177.447 177.447 177.903 -0.456 RESID 206 (V): CA 66.858 66.858 65.860 0.998 RESID 206 (V): CB 31.341 31.341 30.570 0.771 RESID 206 (V): H 7.762 7.762 7.353 0.409 RESID 207 (E): N 116.714 116.714 119.015 -2.301 RESID 207 (E): HA 3.834 3.834 3.697 0.137 RESID 207 (E): C 178.298 178.298 177.648 0.650 RESID 207 (E): CA 58.871 58.871 59.023 -0.152 RESID 207 (E): CB 29.666 29.666 29.461 0.205 RESID 207 (E): H 7.250 7.250 7.755 -0.505 RESID 208 (R): N 115.850 115.850 117.554 -1.704 RESID 208 (R): HA 3.965 3.965 3.945 0.020 RESID 208 (R): C 178.192 178.192 178.890 -0.698 RESID 208 (R): CA 58.301 58.301 58.431 -0.130 RESID 208 (R): CB 30.529 30.529 30.327 0.202 RESID 208 (R): H 7.682 7.682 7.738 -0.056 RESID 209 (I): N 117.625 117.625 118.504 -0.879 RESID 209 (I): HA 3.590 3.590 3.384 0.206 RESID 209 (I): C 177.825 177.825 176.902 0.923 RESID 209 (I): CA 63.884 63.884 64.031 -0.147 RESID 209 (I): CB 38.937 38.937 37.334 1.603 RESID 209 (I): H 7.666 7.666 7.899 -0.233 RESID 210 (F): N 117.262 117.262 117.392 -0.130 RESID 210 (F): HA 3.326 3.326 3.800 -0.474 RESID 210 (F): C 176.470 176.470 173.970 2.500 RESID 210 (F): CA 57.305 57.305 55.048 2.257 RESID 210 (F): CB 36.280 36.280 35.773 0.507 RESID 210 (F): H 7.261 7.261 6.748 0.513 RESID 211 (Q): N 121.574 121.574 120.599 0.975 RESID 211 (Q): HA 4.387 4.387 4.669 -0.282 RESID 211 (Q): C 177.577 177.577 175.766 1.811 RESID 211 (Q): CA 55.401 55.401 53.926 1.475 RESID 211 (Q): CB 30.834 30.834 31.885 -1.051 RESID 211 (Q): H 7.556 7.556 7.542 0.014 RESID 212 (E): N 128.757 128.757 125.195 3.562 RESID 212 (E): HA 4.370 4.370 4.123 0.247 RESID 212 (E): C 178.432 178.432 177.806 0.626 RESID 212 (E): CA 59.697 59.697 60.404 -0.708 RESID 212 (E): CB 29.498 29.498 29.308 0.190 RESID 212 (E): H 9.446 9.446 9.110 0.336 RESID 213 (S): N 112.711 112.711 113.718 -1.007 RESID 213 (S): HA 4.218 4.218 4.273 -0.055 RESID 213 (S): C 177.218 177.218 176.603 0.615 RESID 213 (S): CA 61.335 61.335 61.247 0.088 RESID 213 (S): CB 61.683 61.683 62.572 -0.888 RESID 213 (S): H 9.131 9.131 8.669 0.462 RESID 214 (V): N 124.019 124.019 120.737 3.282 RESID 214 (V): HA 3.996 3.996 4.030 -0.034 RESID 214 (V): C 177.443 177.443 176.806 0.637 RESID 214 (V): CA 65.703 65.703 64.510 1.193 RESID 214 (V): CB 32.043 32.043 32.480 -0.437 RESID 214 (V): H 6.995 6.995 8.164 -1.169 RESID 215 (Y): N 120.541 120.541 121.217 -0.676 RESID 215 (Y): HA 3.784 3.784 4.208 -0.424 RESID 215 (Y): C 176.586 176.586 177.202 -0.616 RESID 215 (Y): CA 62.223 62.223 59.710 2.513 RESID 215 (Y): CB 37.549 37.549 37.797 -0.249 RESID 215 (Y): H 8.264 8.264 8.582 -0.318 RESID 216 (K): N 116.192 116.192 118.783 -2.591 RESID 216 (K): HA 3.807 3.807 3.921 -0.114 RESID 216 (K): C 179.735 179.735 178.679 1.056 RESID 216 (K): CA 59.393 59.393 58.292 1.101 RESID 216 (K): CB 32.062 32.062 30.891 1.171 RESID 216 (K): H 8.624 8.624 7.853 0.771 RESID 217 (T): N 117.779 117.779 118.419 -0.640 RESID 217 (T): HA 3.982 3.982 3.956 0.026 RESID 217 (T): C 176.848 176.848 176.818 0.030 RESID 217 (T): CA 66.991 66.991 67.290 -0.299 RESID 217 (T): CB 68.827 68.827 68.584 0.243 RESID 217 (T): H 7.903 7.903 7.451 0.452 RESID 218 (Q): N 121.033 121.033 118.965 2.068 RESID 218 (Q): HA 4.433 4.433 3.943 0.490 RESID 218 (Q): C 177.595 177.595 178.331 -0.736 RESID 218 (Q): CA 58.005 58.005 59.043 -1.038 RESID 218 (Q): H 8.594 8.594 7.926 0.668 RESID 219 (Q): N 120.078 120.078 119.550 0.528 RESID 219 (Q): HA 2.580 2.580 3.909 -1.329 RESID 219 (Q): C 177.808 177.808 177.901 -0.093 RESID 219 (Q): CA 58.582 58.582 58.679 -0.097 RESID 219 (Q): CB 28.480 28.480 27.628 0.852 RESID 219 (Q): H 8.707 8.707 7.549 1.158 RESID 220 (T): N 115.867 115.867 117.474 -1.607 RESID 220 (T): HA 3.797 3.797 4.062 -0.265 RESID 220 (T): C 175.779 175.779 177.125 -1.346 RESID 220 (T): CA 66.862 66.862 66.412 0.450 RESID 220 (T): CB 68.842 68.842 68.488 0.354 RESID 220 (T): H 7.714 7.714 8.257 -0.543 RESID 221 (I): N 122.715 122.715 120.187 2.528 RESID 221 (I): HA 3.736 3.736 3.880 -0.144 RESID 221 (I): C 179.258 179.258 177.376 1.882 RESID 221 (I): CA 64.899 64.899 64.874 0.025 RESID 221 (I): CB 38.134 38.134 37.275 0.859 RESID 221 (I): H 7.260 7.260 8.612 -1.352 RESID 222 (W): N 124.800 124.800 123.255 1.545 RESID 222 (W): HA 3.177 3.177 4.026 -0.849 RESID 222 (W): C 177.809 177.809 177.354 0.455 RESID 222 (W): CA 61.153 61.153 61.798 -0.645 RESID 222 (W): CB 26.892 26.892 29.061 -2.169 RESID 222 (W): H 8.346 8.346 7.891 0.455 RESID 223 (K): N 119.636 119.636 117.041 2.595 RESID 223 (K): HA 2.986 2.986 3.595 -0.609 RESID 223 (K): C 178.715 178.715 179.186 -0.471 RESID 223 (K): CA 59.402 59.402 59.470 -0.068 RESID 223 (K): CB 32.206 32.206 31.674 0.532 RESID 223 (K): H 8.452 8.452 7.566 0.886 RESID 224 (E): N 117.296 117.296 118.310 -1.014 RESID 224 (E): HA 4.000 4.000 4.089 -0.089 RESID 224 (E): C 178.927 178.927 178.410 0.517 RESID 224 (E): CA 58.614 58.614 59.232 -0.618 RESID 224 (E): CB 29.631 29.631 29.668 -0.037 RESID 224 (E): H 7.671 7.671 7.831 -0.160 RESID 225 (T): N 112.447 112.447 114.758 -2.311 RESID 225 (T): HA 4.154 4.154 4.002 0.152 RESID 225 (T): C 176.056 176.056 176.616 -0.560 RESID 225 (T): CA 64.515 64.515 65.734 -1.219 RESID 225 (T): CB 69.687 69.687 68.163 1.524 RESID 225 (T): H 7.949 7.949 8.013 -0.064 RESID 226 (R): N 120.816 120.816 118.375 2.441 RESID 226 (R): HA 4.017 4.017 4.079 -0.062 RESID 226 (R): C 177.150 177.150 178.326 -1.176 RESID 226 (R): CA 56.576 56.576 58.873 -2.297 RESID 226 (R): CB 29.396 29.396 29.671 -0.275 RESID 226 (R): H 7.706 7.706 7.398 0.308 RESID 227 (N): N 117.114 117.114 119.169 -2.055 RESID 227 (N): HA 4.503 4.503 4.575 -0.072 RESID 227 (N): C 175.792 175.792 177.359 -1.567 RESID 227 (N): CA 54.251 54.251 55.584 -1.333 RESID 227 (N): CB 38.374 38.374 39.039 -0.665 RESID 227 (N): H 7.918 7.918 8.254 -0.336 RESID 228 (M): N 118.843 118.843 119.037 -0.194 RESID 228 (M): HA 4.364 4.364 4.081 0.283 RESID 228 (M): C 176.832 176.832 178.114 -1.282 RESID 228 (M): CA 56.543 56.543 59.671 -3.128 RESID 228 (M): CB 32.819 32.819 32.625 0.194 RESID 228 (M): H 7.867 7.867 8.026 -0.159 RESID 229 (V): N 119.761 119.761 114.976 4.785 RESID 229 (V): HA 3.970 3.970 3.946 0.024 RESID 229 (V): C 176.577 176.577 177.932 -1.355 RESID 229 (V): CA 63.330 63.330 65.797 -2.467 RESID 229 (V): CB 32.487 32.487 31.095 1.393 RESID 229 (V): H 7.869 7.869 7.446 0.423 RESID 230 (Q): N 122.017 122.017 118.676 3.341 RESID 230 (Q): HA 4.254 4.254 4.222 0.032 RESID 230 (Q): CA 56.242 56.242 57.694 -1.452 RESID 230 (Q): CB 29.082 29.082 28.748 0.334 RESID 230 (Q): H 8.268 8.268 7.654 0.614 RESID 231 (R): HA 4.303 4.303 4.383 -0.080 RESID 231 (R): C 176.603 176.603 177.377 -0.774 RESID 231 (R): CA 56.628 56.628 57.326 -0.698 RESID 232 (Q): N 118.383 118.383 118.286 0.097 RESID 232 (Q): HA 4.229 4.229 4.482 -0.253 RESID 232 (Q): C 175.761 175.761 174.674 1.087 RESID 232 (Q): CA 56.467 56.467 55.614 0.853 RESID 232 (Q): CB 28.828 28.828 30.044 -1.216 RESID 232 (Q): H 8.440 8.440 8.216 0.224 RESID 233 (F): N 120.873 120.873 119.805 1.068 RESID 233 (F): HA 4.622 4.622 4.572 0.050 RESID 233 (F): C 174.973 174.973 173.898 1.075 RESID 233 (F): CA 57.700 57.700 57.073 0.627 RESID 233 (F): CB 39.624 39.624 40.309 -0.684 RESID 233 (F): H 8.246 8.246 7.788 0.458 RESID 234 (I): N 123.474 123.474 119.777 3.697 RESID 234 (I): HA 4.104 4.104 3.989 0.115 RESID 234 (I): C 174.487 174.487 176.461 -1.974 RESID 234 (I): CA 60.915 60.915 61.998 -1.083 RESID 234 (I): CB 38.948 38.948 37.625 1.323 RESID 234 (I): H 7.993 7.993 7.526 0.467 N HA C CA CB H RESID 72 (L): 1.872 0.093 0.625 -0.816 0.420 0.347 RESID 73 (G): 3.234 ----- 0.683 0.251 ----- 0.343 RESID 74 (S): 0.469 -0.227 1.274 1.102 -0.713 0.437 RESID 75 (E): 0.248 -0.110 0.701 0.194 -0.203 -0.051 RESID 76 (E): -1.979 -0.245 0.567 0.598 -0.682 -0.188 RESID 77 (V): -2.685 -0.320 -0.933 -0.096 0.546 -0.228 RESID 78 (F): 5.898 -0.602 0.458 -1.750 -0.823 0.034 RESID 79 (L): 8.526 -0.086 -0.060 -1.593 -0.440 -0.003 RESID 80 (K): -2.525 -0.085 0.207 3.573 -2.075 -0.043 RESID 81 (F): -9.741 1.759 -0.045 -2.005 2.225 -0.859 RESID 82 (V): ----- 0.663 2.693 1.009 1.481 -0.177 RESID 83 (I): -1.488 0.792 0.128 0.921 0.958 1.350 RESID 84 (L): 2.969 0.593 0.038 -0.186 1.109 1.962 RESID 85 (H): ----- 0.706 -0.614 -1.851 3.251 0.757 RESID 86 (A): 1.821 -0.097 4.315 0.954 -1.459 0.854 RESID 87 (E): 10.725 -0.012 3.259 2.215 -0.216 1.260 RESID 88 (D): -0.342 0.165 -0.390 0.479 -0.650 0.721 RESID 89 (D): 0.175 0.558 -1.060 0.628 2.269 0.055 RESID 90 (T): 2.682 -0.068 -1.130 2.224 0.521 -0.304 RESID 91 (D): 0.222 0.043 0.924 -0.281 -1.143 0.115 RESID 92 (E): 3.338 0.673 -0.490 -1.517 0.182 -0.391 RESID 93 (A): -0.421 -0.247 -0.774 0.538 -0.465 0.731 RESID 94 (L): -1.219 0.026 -0.113 0.129 0.252 0.838 RESID 95 (R): 1.436 0.058 1.187 0.774 -0.469 -0.506 RESID 96 (V): 1.493 -0.193 -0.433 -0.124 -0.667 0.504 RESID 97 (Q): 2.547 -0.224 -0.308 1.178 0.115 0.417 RESID 98 (N): -2.100 -0.024 -1.581 0.139 -0.689 -0.136 RESID 99 (L): 2.791 0.165 1.035 0.827 1.169 0.618 RESID 100 (L): -2.299 -0.316 1.246 0.722 -1.048 -0.508 RESID 101 (Q): -0.555 -0.273 2.486 3.310 2.626 0.668 RESID 102 (D): -1.394 -0.032 1.588 1.313 -1.771 1.224 RESID 103 (D): -1.208 0.361 0.856 0.231 -0.617 -0.360 RESID 104 (F): -3.291 -0.008 -0.083 1.147 0.071 -0.159 RESID 105 (G): -0.722 ----- -0.518 2.224 ----- -0.972 RESID 106 (I): 3.210 -0.128 -1.818 0.267 1.629 0.016 RESID 107 (K): -2.886 -0.218 ----- -0.008 0.367 -0.192 RESID 108 (P): ----- 0.205 -0.776 -0.421 1.720 ----- RESID 109 (G): 1.800 ----- -1.199 -0.313 ----- -0.218 RESID 110 (I): -9.033 0.320 1.343 1.017 1.952 -1.028 RESID 111 (I): -3.564 0.999 1.900 0.040 -0.469 0.321 RESID 112 (F): 4.516 -0.200 1.677 2.977 0.311 1.711 RESID 113 (A): ----- -0.178 ----- 1.178 0.404 2.223 RESID 114 (E): ----- -0.025 -0.272 -0.610 0.103 -0.244 RESID 115 (M): -0.181 -0.047 -0.607 -0.383 -1.450 0.137 RESID 116 (P): ----- -0.156 1.042 0.348 1.640 ----- RESID 117 (H): ----- 0.336 -1.398 -1.531 -1.742 -0.093 RESID 118 (G): 0.478 ----- ----- -0.249 ----- -0.182 RESID 119 (R): -2.814 ----- ----- ----- ----- 0.106 RESID 120 (Q): ----- ----- ----- ----- -0.048 -0.484 RESID 121 (H): ----- 0.167 ----- 0.060 0.021 ----- RESID 122 (L): -3.299 -0.149 ----- 1.815 -0.341 0.025 RESID 123 (Q): -4.267 ----- ----- ----- -0.761 -0.593 RESID 124 (N): ----- -0.992 ----- ----- ----- ----- RESID 125 (L): ----- -0.835 1.390 0.340 -0.335 ----- RESID 126 (D): 0.598 0.126 2.060 1.419 0.675 -0.990 RESID 127 (D): ----- 0.025 ----- 0.197 -0.951 ----- RESID 128 (A): ----- -0.408 ----- 1.050 -0.852 ----- RESID 129 (V): -3.588 1.282 ----- 0.957 2.948 0.579 RESID 130 (N): ----- -0.784 ----- ----- 1.229 -0.206 RESID 131 (G): ----- ----- -1.079 -0.916 ----- ----- RESID 132 (S): -3.001 0.123 0.188 -1.445 1.696 -0.192 RESID 133 (A): -0.461 -0.105 2.457 2.042 -1.618 -1.318 RESID 134 (W): 0.217 0.875 3.372 2.475 1.060 0.451 RESID 135 (T): 10.938 -0.170 -0.867 2.624 -2.002 0.527 RESID 136 (I): 4.113 -0.166 -0.232 0.371 1.631 1.339 RESID 137 (L): 0.468 0.119 -2.165 -0.689 -2.024 0.473 RESID 138 (L): 1.348 0.320 -2.104 0.808 1.677 0.136 RESID 139 (L): 1.333 -0.405 -2.572 1.110 0.283 0.815 RESID 140 (T): 0.253 0.162 0.478 -0.569 1.296 -0.481 RESID 141 (E): -0.922 0.016 1.821 -0.551 -0.921 0.552 RESID 142 (N): 2.015 -0.123 0.782 1.205 -0.917 -0.028 RESID 143 (F): -3.227 -0.263 1.398 2.063 0.253 0.153 RESID 144 (L): -1.949 0.059 -1.623 -0.909 1.198 -0.595 RESID 145 (R): 0.152 -0.045 -1.563 0.680 2.131 -0.082 RESID 146 (D): -5.838 0.497 -0.626 -1.904 1.610 0.560 RESID 147 (T): 2.233 0.651 0.536 0.147 1.033 -0.382 RESID 148 (W): -2.239 0.097 -0.937 -1.200 1.578 -0.141 RESID 149 (C): -5.569 0.153 -2.392 -3.733 -0.982 -0.278 RESID 150 (N): -0.510 0.646 -1.974 -2.992 1.942 -0.661 RESID 151 (F): 3.976 -1.027 ----- 3.828 -0.761 -0.614 RESID 152 (Q): -9.492 -0.061 -2.113 -1.360 -1.007 0.091 RESID 153 (F): 1.168 -0.148 -0.493 0.188 -2.544 -0.778 RESID 154 (Y): 0.163 -0.090 -0.393 2.911 -0.446 0.048 RESID 155 (T): -2.585 -0.243 0.718 2.153 0.759 0.078 RESID 156 (S): 2.256 0.259 0.439 1.016 0.013 0.821 RESID 157 (L): 2.548 0.075 -0.351 1.076 0.406 0.568 RESID 158 (M): 0.000 0.632 0.921 -1.586 ----- 1.031 RESID 159 (N): 2.072 -0.057 1.180 0.628 -2.597 0.529 RESID 160 (S): -0.282 0.242 3.927 1.147 -0.536 0.319 RESID 161 (V): 2.583 -0.123 0.343 1.165 0.184 1.007 RESID 162 (N): -0.817 0.212 -1.056 0.444 -0.661 0.494 RESID 163 (R): -2.174 0.398 0.504 0.770 0.784 0.325 RESID 164 (Q): -3.576 0.585 -1.525 -2.758 1.078 0.906 RESID 165 (H): 6.846 -0.450 2.165 3.124 4.461 -0.318 RESID 166 (K): 5.982 -0.576 0.991 5.712 -1.174 0.882 RESID 167 (Y): -6.464 1.044 -3.322 -2.998 1.192 1.032 RESID 168 (N): 9.243 0.674 0.124 1.219 4.873 1.302 RESID 169 (S): 2.043 0.245 0.177 1.012 -0.008 -0.485 RESID 170 (V): -1.938 0.248 0.670 -1.251 -1.069 -0.376 RESID 171 (I): -5.309 0.033 0.936 -1.569 -1.316 -0.243 RESID 172 (P): ----- -0.221 -1.315 0.134 0.985 ----- RESID 173 (M): -2.747 0.811 -1.240 -1.571 1.313 0.851 RESID 174 (R): 5.374 0.136 0.134 0.547 -0.376 0.716 RESID 175 (P): ----- -0.154 -1.412 -0.212 0.684 ----- RESID 176 (L): -6.408 -0.582 -0.726 0.693 2.614 -0.323 RESID 177 (N): -7.409 0.166 -2.049 -1.737 1.068 -1.178 RESID 178 (N): -0.077 -0.723 ----- 2.136 -1.289 1.109 RESID 179 (P): ----- 0.050 1.372 0.330 -1.459 ----- RESID 180 (L): 0.529 -0.473 -0.491 0.110 -0.879 -0.400 RESID 181 (P): ----- -0.222 0.551 0.937 0.051 ----- RESID 182 (R): 7.001 -0.239 1.404 1.132 0.117 0.476 RESID 183 (E): 0.195 0.033 0.077 0.543 -0.753 1.336 RESID 184 (R): 0.005 -0.339 -0.103 0.157 -0.896 -0.384 RESID 185 (T): 0.785 -0.551 -0.280 2.096 -0.390 0.008 RESID 186 (P): ----- -0.096 ----- 1.304 0.949 ----- RESID 187 (F): 6.793 -0.092 1.978 2.128 1.281 0.537 RESID 188 (A): -4.295 -0.285 -1.307 0.114 0.103 1.352 RESID 189 (L): -7.912 0.311 -0.301 -3.033 0.328 -0.333 RESID 190 (Q): 1.739 -0.144 -0.079 0.546 -1.066 -0.693 RESID 191 (T): -1.594 -0.226 -0.694 -0.128 -0.918 -0.326 RESID 192 (I): -0.881 0.026 -0.965 0.169 -0.017 0.241 RESID 193 (N): 0.792 -0.120 -0.816 1.252 1.330 -0.191 RESID 194 (A): 1.866 0.439 1.406 -1.061 0.238 -0.061 RESID 195 (L): 1.209 -0.142 0.331 0.232 -0.128 0.749 RESID 196 (E): 4.739 0.152 0.314 -1.140 -3.266 0.434 RESID 197 (E): 4.025 -1.597 -1.167 1.833 0.008 -0.549 RESID 198 (E): -5.188 -0.343 0.174 -0.435 0.052 0.114 RESID 199 (S): -0.204 -0.343 2.334 1.538 -0.003 -0.023 RESID 200 (R): ----- -0.086 0.804 1.062 -0.546 ----- RESID 201 (G): -1.375 ----- -0.176 0.430 ----- 0.612 RESID 202 (F): -1.575 -0.112 -1.742 2.319 -0.279 0.015 RESID 203 (P): ----- 0.131 0.282 1.137 0.108 ----- RESID 204 (T): -4.221 0.234 -0.106 -2.141 0.326 -0.731 RESID 205 (Q): 2.556 0.077 0.018 -0.170 -0.064 -0.320 RESID 206 (V): -1.383 0.141 -0.456 0.998 0.771 0.409 RESID 207 (E): -2.301 0.137 0.650 -0.152 0.205 -0.505 RESID 208 (R): -1.704 0.020 -0.698 -0.130 0.202 -0.056 RESID 209 (I): -0.879 0.206 0.923 -0.147 1.603 -0.233 RESID 210 (F): -0.130 -0.474 2.500 2.257 0.507 0.513 RESID 211 (Q): 0.975 -0.282 1.811 1.475 -1.051 0.014 RESID 212 (E): 3.562 0.247 0.626 -0.708 0.190 0.336 RESID 213 (S): -1.007 -0.055 0.615 0.088 -0.888 0.462 RESID 214 (V): 3.282 -0.034 0.637 1.193 -0.437 -1.169 RESID 215 (Y): -0.676 -0.424 -0.616 2.513 -0.249 -0.318 RESID 216 (K): -2.591 -0.114 1.056 1.101 1.171 0.771 RESID 217 (T): -0.640 0.026 0.030 -0.299 0.243 0.452 RESID 218 (Q): 2.068 0.490 -0.736 -1.038 ----- 0.668 RESID 219 (Q): 0.528 -1.329 -0.093 -0.097 0.852 1.158 RESID 220 (T): -1.607 -0.265 -1.346 0.450 0.354 -0.543 RESID 221 (I): 2.528 -0.144 1.882 0.025 0.859 -1.352 RESID 222 (W): 1.545 -0.849 0.455 -0.645 -2.169 0.455 RESID 223 (K): 2.595 -0.609 -0.471 -0.068 0.532 0.886 RESID 224 (E): -1.014 -0.089 0.517 -0.618 -0.037 -0.160 RESID 225 (T): -2.311 0.152 -0.560 -1.219 1.524 -0.064 RESID 226 (R): 2.441 -0.062 -1.176 -2.297 -0.275 0.308 RESID 227 (N): -2.055 -0.072 -1.567 -1.333 -0.665 -0.336 RESID 228 (M): -0.194 0.283 -1.282 -3.128 0.194 -0.159 RESID 229 (V): 4.785 0.024 -1.355 -2.467 1.393 0.423 RESID 230 (Q): 3.341 0.032 ----- -1.452 0.334 0.614 RESID 231 (R): ----- -0.080 -0.774 -0.698 ----- ----- RESID 232 (Q): 0.097 -0.253 1.087 0.853 -1.216 0.224 RESID 233 (F): 1.068 0.050 1.075 0.627 -0.684 0.458 RESID 234 (I): 3.697 0.115 -1.974 -1.083 1.323 0.467 DATA CS_STAT_INFO N RMS: 3.592 ppm Count: 140 Average Difference: -0.091 +/- 3.604 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 167 Average Difference: 0.008 +/- 0.497 ppm DATA CS_STAT_INFO C RMS: 1.326 ppm Count: 147 Average Difference: -0.086 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 1.499 ppm Count: 159 Average Difference: -0.280 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 153 Average Difference: -0.151 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 147 Average Difference: -0.160 +/- 0.647 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.531 -0.063 RESID 71 (P): C 176.962 176.962 175.967 0.995 RESID 71 (P): CA 63.105 63.105 62.522 0.583 RESID 71 (P): CB 32.338 32.338 32.483 -0.145 RESID 72 (L): N 122.020 122.020 123.991 -1.971 RESID 72 (L): HA 4.351 4.351 4.408 -0.057 RESID 72 (L): C 177.920 177.920 177.438 0.482 RESID 72 (L): CA 55.418 55.418 54.776 0.642 RESID 72 (L): CB 42.186 42.186 42.907 -0.721 RESID 72 (L): H 8.595 8.595 8.298 0.297 RESID 73 (G): N 110.197 110.197 113.967 -3.770 RESID 73 (G): C 174.348 174.348 174.108 0.240 RESID 73 (G): CA 45.334 45.334 45.777 -0.443 RESID 73 (G): H 8.542 8.542 8.628 -0.086 RESID 74 (S): N 115.475 115.475 116.065 -0.590 RESID 74 (S): HA 4.450 4.450 4.586 -0.136 RESID 74 (S): C 174.565 174.565 174.126 0.439 RESID 74 (S): CA 58.570 58.570 57.308 1.262 RESID 74 (S): CB 63.898 63.898 65.175 -1.277 RESID 74 (S): H 8.229 8.229 8.107 0.122 RESID 75 (E): N 122.107 122.107 124.453 -2.346 RESID 75 (E): HA 4.368 4.368 4.408 -0.040 RESID 75 (E): C 176.281 176.281 175.937 0.344 RESID 75 (E): CA 56.552 56.552 56.574 -0.022 RESID 75 (E): CB 30.276 30.276 30.541 -0.265 RESID 75 (E): H 8.566 8.566 8.528 0.038 RESID 76 (E): N 122.031 122.031 121.846 0.185 RESID 76 (E): HA 4.438 4.438 4.741 -0.303 RESID 76 (E): C 175.709 175.709 174.997 0.712 RESID 76 (E): CA 56.644 56.644 55.675 0.969 RESID 76 (E): CB 30.639 30.639 31.497 -0.858 RESID 76 (E): H 8.454 8.454 8.513 -0.059 RESID 77 (V): N 121.821 121.821 120.811 1.010 RESID 77 (V): HA 4.201 4.201 4.329 -0.128 RESID 77 (V): C 173.726 173.726 173.432 0.294 RESID 77 (V): CA 61.275 61.275 62.096 -0.821 RESID 77 (V): CB 34.463 34.463 34.847 -0.384 RESID 77 (V): H 8.307 8.307 8.469 -0.162 RESID 78 (F): N 127.881 127.881 120.966 6.915 RESID 78 (F): HA 3.830 3.830 4.654 -0.824 RESID 78 (F): C 175.289 175.289 174.202 1.087 RESID 78 (F): CA 55.571 55.571 56.046 -0.475 RESID 78 (F): CB 38.141 38.141 38.558 -0.417 RESID 78 (F): H 8.450 8.450 8.243 0.207 RESID 79 (L): N 128.836 128.836 121.953 6.883 RESID 79 (L): HA 3.882 3.882 3.704 0.178 RESID 79 (L): C 176.524 176.524 176.846 -0.322 RESID 79 (L): CA 54.976 54.976 55.790 -0.814 RESID 79 (L): CB 42.313 42.313 42.722 -0.409 RESID 79 (L): H 7.563 7.563 7.459 0.104 RESID 80 (K): N 117.990 117.990 124.420 -6.430 RESID 80 (K): HA 4.242 4.242 4.184 0.058 RESID 80 (K): C 175.996 175.996 177.194 -1.198 RESID 80 (K): CA 60.912 60.912 59.151 1.761 RESID 80 (K): CB 32.044 32.044 33.343 -1.299 RESID 80 (K): H 8.391 8.391 8.131 0.260 RESID 81 (F): N 106.529 106.529 110.814 -4.285 RESID 81 (F): HA 6.391 6.391 4.819 1.572 RESID 81 (F): C 172.583 172.583 172.782 -0.199 RESID 81 (F): CA 55.220 55.220 56.571 -1.351 RESID 81 (F): CB 42.967 42.967 40.455 2.512 RESID 81 (F): H 6.761 6.761 7.577 -0.816 RESID 82 (V): HA 4.995 4.995 4.308 0.687 RESID 82 (V): C 176.693 176.693 174.255 2.438 RESID 82 (V): CA 60.222 60.222 59.227 0.995 RESID 82 (V): CB 36.508 36.508 35.499 1.009 RESID 82 (V): H 7.792 7.792 8.382 -0.590 RESID 83 (I): N 124.817 124.817 126.534 -1.717 RESID 83 (I): HA 4.943 4.943 4.313 0.630 RESID 83 (I): C 174.354 174.354 174.297 0.057 RESID 83 (I): CA 60.694 60.694 59.858 0.836 RESID 83 (I): CB 38.611 38.611 37.666 0.945 RESID 83 (I): H 9.025 9.025 8.270 0.755 RESID 84 (L): N 132.312 132.312 129.156 3.156 RESID 84 (L): HA 4.667 4.667 4.181 0.486 RESID 84 (L): C 175.232 175.232 175.401 -0.169 RESID 84 (L): CA 55.291 55.291 55.552 -0.261 RESID 84 (L): CB 42.706 42.706 41.273 1.433 RESID 84 (L): H 10.066 10.066 8.045 2.021 RESID 85 (H): HA 5.573 5.573 4.821 0.752 RESID 85 (H): C 172.642 172.642 173.202 -0.560 RESID 85 (H): CA 51.307 51.307 53.435 -2.128 RESID 85 (H): CB 34.598 34.598 31.332 3.266 RESID 85 (H): H 8.988 8.988 8.172 0.816 RESID 86 (A): N 123.524 123.524 122.180 1.344 RESID 86 (A): HA 4.543 4.543 4.756 -0.213 RESID 86 (A): C 181.404 181.404 176.742 4.662 RESID 86 (A): CA 51.443 51.443 49.586 1.857 RESID 86 (A): CB 18.995 18.995 21.230 -2.235 RESID 86 (A): H 9.436 9.436 8.247 1.189 RESID 87 (E): N 129.719 129.719 119.564 10.155 RESID 87 (E): HA 4.001 4.001 3.963 0.038 RESID 87 (E): C 179.956 179.956 176.995 2.961 RESID 87 (E): CA 61.029 61.029 58.747 2.282 RESID 87 (E): CB 29.373 29.373 29.648 -0.275 RESID 87 (E): H 9.922 9.922 8.664 1.258 RESID 88 (D): N 117.980 117.980 118.669 -0.689 RESID 88 (D): HA 4.695 4.695 4.534 0.161 RESID 88 (D): C 175.596 175.596 176.347 -0.751 RESID 88 (D): CA 56.427 56.427 55.877 0.550 RESID 88 (D): CB 40.671 40.671 41.003 -0.332 RESID 88 (D): H 9.212 9.212 8.342 0.870 RESID 89 (D): N 116.739 116.739 115.021 1.718 RESID 89 (D): HA 5.377 5.377 4.701 0.676 RESID 89 (D): C 175.723 175.723 176.019 -0.296 RESID 89 (D): CA 53.345 53.345 52.406 0.939 RESID 89 (D): CB 41.907 41.907 39.531 2.376 RESID 89 (D): H 7.794 7.794 7.605 0.189 RESID 90 (T): N 118.331 118.331 114.911 3.420 RESID 90 (T): HA 3.307 3.307 3.217 0.090 RESID 90 (T): C 174.378 174.378 175.186 -0.808 RESID 90 (T): CA 68.635 68.635 65.346 3.289 RESID 90 (T): CB 69.205 69.205 68.769 0.436 RESID 90 (T): H 7.605 7.605 7.870 -0.265 RESID 91 (D): N 119.419 119.419 120.303 -0.884 RESID 91 (D): HA 4.367 4.367 4.477 -0.110 RESID 91 (D): C 178.972 178.972 177.573 1.399 RESID 91 (D): CA 58.174 58.174 56.751 1.423 RESID 91 (D): CB 39.565 39.565 40.683 -1.118 RESID 91 (D): H 8.708 8.708 8.487 0.221 RESID 92 (E): N 124.598 124.598 121.474 3.124 RESID 92 (E): HA 4.626 4.626 4.146 0.480 RESID 92 (E): C 177.696 177.696 177.984 -0.288 RESID 92 (E): CA 57.870 57.870 59.034 -1.164 RESID 92 (E): CB 29.396 29.396 29.151 0.244 RESID 92 (E): H 7.833 7.833 8.148 -0.315 RESID 93 (A): N 121.509 121.509 121.831 -0.322 RESID 93 (A): HA 3.799 3.799 4.220 -0.421 RESID 93 (A): C 178.965 178.965 178.933 0.032 RESID 93 (A): CA 55.630 55.630 54.974 0.656 RESID 93 (A): CB 17.944 17.944 18.820 -0.876 RESID 93 (A): H 8.407 8.407 7.733 0.674 RESID 94 (L): N 119.066 119.066 120.748 -1.682 RESID 94 (L): HA 4.017 4.017 4.202 -0.185 RESID 94 (L): C 178.508 178.508 178.282 0.226 RESID 94 (L): CA 57.768 57.768 57.853 -0.085 RESID 94 (L): CB 42.130 42.130 41.297 0.834 RESID 94 (L): H 8.436 8.436 7.549 0.887 RESID 95 (R): N 120.555 120.555 119.812 0.743 RESID 95 (R): HA 3.992 3.992 3.960 0.032 RESID 95 (R): C 180.277 180.277 178.984 1.293 RESID 95 (R): CA 60.067 60.067 59.302 0.765 RESID 95 (R): CB 29.175 29.175 29.619 -0.444 RESID 95 (R): H 7.856 7.856 8.478 -0.622 RESID 96 (V): N 120.718 120.718 119.118 1.600 RESID 96 (V): HA 3.524 3.524 3.826 -0.302 RESID 96 (V): C 176.850 176.850 177.887 -1.037 RESID 96 (V): CA 66.850 66.850 66.293 0.557 RESID 96 (V): CB 31.434 31.434 31.463 -0.029 RESID 96 (V): H 8.248 8.248 7.618 0.630 RESID 97 (Q): N 121.635 121.635 119.552 2.083 RESID 97 (Q): HA 3.792 3.792 4.015 -0.223 RESID 97 (Q): C 177.862 177.862 178.399 -0.537 RESID 97 (Q): CA 60.233 60.233 59.082 1.151 RESID 97 (Q): CB 27.897 27.897 27.883 0.014 RESID 97 (Q): H 8.973 8.973 8.264 0.709 RESID 98 (N): N 116.684 116.684 119.022 -2.338 RESID 98 (N): HA 4.526 4.526 4.564 -0.038 RESID 98 (N): C 176.429 176.429 178.171 -1.742 RESID 98 (N): CA 56.129 56.129 55.843 0.286 RESID 98 (N): CB 37.819 37.819 38.929 -1.110 RESID 98 (N): H 8.465 8.465 8.243 0.222 RESID 99 (L): N 122.785 122.785 121.095 1.690 RESID 99 (L): HA 4.342 4.342 4.213 0.129 RESID 99 (L): C 179.296 179.296 178.423 0.873 RESID 99 (L): CA 58.282 58.282 57.642 0.640 RESID 99 (L): CB 43.059 43.059 41.948 1.111 RESID 99 (L): H 8.140 8.140 7.751 0.389 RESID 100 (L): N 117.443 117.443 119.169 -1.726 RESID 100 (L): HA 4.004 4.004 4.499 -0.495 RESID 100 (L): C 179.062 179.062 178.303 0.759 RESID 100 (L): CA 58.304 58.304 57.870 0.435 RESID 100 (L): CB 41.189 41.189 42.026 -0.837 RESID 100 (L): H 8.371 8.371 9.039 -0.668 RESID 101 (Q): N 114.953 114.953 115.634 -0.681 RESID 101 (Q): HA 4.187 4.187 4.430 -0.243 RESID 101 (Q): C 177.814 177.814 175.267 2.547 RESID 101 (Q): CA 59.512 59.512 56.038 3.474 RESID 101 (Q): CB 29.994 29.994 27.454 2.540 RESID 101 (Q): H 8.531 8.531 7.933 0.598 RESID 102 (D): N 117.937 117.937 119.795 -1.858 RESID 102 (D): HA 4.532 4.532 4.657 -0.125 RESID 102 (D): C 177.576 177.576 176.071 1.505 RESID 102 (D): CA 56.543 56.543 55.522 1.021 RESID 102 (D): CB 40.049 40.049 42.259 -2.210 RESID 102 (D): H 9.018 9.018 7.894 1.124 RESID 103 (D): N 118.802 118.802 120.091 -1.289 RESID 103 (D): HA 4.538 4.538 4.170 0.368 RESID 103 (D): C 178.115 178.115 177.292 0.823 RESID 103 (D): CA 56.612 56.612 56.441 0.171 RESID 103 (D): CB 39.856 39.856 40.614 -0.758 RESID 103 (D): H 7.950 7.950 8.297 -0.347 RESID 104 (F): N 112.778 112.778 116.126 -3.348 RESID 104 (F): HA 4.625 4.625 4.681 -0.056 RESID 104 (F): C 176.336 176.336 176.578 -0.242 RESID 104 (F): CA 58.303 58.303 58.140 0.163 RESID 104 (F): CB 40.282 40.282 40.506 -0.224 RESID 104 (F): H 7.181 7.181 7.358 -0.177 RESID 105 (G): N 108.053 108.053 108.706 -0.653 RESID 105 (G): C 174.593 174.593 174.486 0.107 RESID 105 (G): CA 47.237 47.237 44.942 2.295 RESID 105 (G): H 6.783 6.783 8.007 -1.224 RESID 106 (I): N 124.005 124.005 123.280 0.725 RESID 106 (I): HA 3.837 3.837 4.184 -0.347 RESID 106 (I): C 172.315 172.315 174.823 -2.508 RESID 106 (I): CA 60.252 60.252 60.192 0.060 RESID 106 (I): CB 36.494 36.494 35.329 1.165 RESID 106 (I): H 8.682 8.682 8.496 0.186 RESID 107 (K): N 121.927 121.927 123.697 -1.770 RESID 107 (K): HA 4.697 4.697 4.876 -0.179 RESID 107 (K): CA 53.101 53.101 52.508 0.593 RESID 107 (K): CB 35.257 35.257 32.481 2.776 RESID 107 (K): H 8.084 8.084 7.784 0.300 RESID 108 (P): HA 4.699 4.699 4.437 0.262 RESID 108 (P): C 174.803 174.803 176.150 -1.347 RESID 108 (P): CA 62.155 62.155 62.383 -0.228 RESID 108 (P): CB 34.658 34.658 32.421 2.237 RESID 109 (G): N 109.491 109.491 107.418 2.073 RESID 109 (G): C 171.469 171.469 173.058 -1.589 RESID 109 (G): CA 43.517 43.517 44.422 -0.905 RESID 109 (G): H 7.983 7.983 8.135 -0.152 RESID 110 (I): N 113.678 113.678 122.096 -8.418 RESID 110 (I): HA 4.804 4.804 4.571 0.233 RESID 110 (I): C 174.798 174.798 173.472 1.326 RESID 110 (I): CA 59.955 59.955 59.431 0.524 RESID 110 (I): CB 43.231 43.231 42.242 0.989 RESID 110 (I): H 7.176 7.176 8.089 -0.913 RESID 111 (I): N 115.809 115.809 119.336 -3.527 RESID 111 (I): HA 5.144 5.144 4.255 0.889 RESID 111 (I): C 177.098 177.098 175.649 1.449 RESID 111 (I): CA 60.036 60.036 59.520 0.516 RESID 111 (I): CB 38.631 38.631 39.587 -0.956 RESID 111 (I): H 8.371 8.371 8.052 0.319 RESID 112 (F): N 123.974 123.974 122.445 1.529 RESID 112 (F): HA 4.223 4.223 4.269 -0.046 RESID 112 (F): C 177.023 177.023 175.407 1.616 RESID 112 (F): CA 61.757 61.757 60.813 0.944 RESID 112 (F): CB 40.379 40.379 39.627 0.752 RESID 112 (F): H 9.410 9.410 7.983 1.427 RESID 113 (A): HA 4.164 4.164 4.392 -0.228 RESID 113 (A): CA 54.431 54.431 53.515 0.916 RESID 113 (A): CB 19.709 19.709 18.794 0.914 RESID 113 (A): H 9.707 9.707 8.488 1.219 RESID 114 (E): HA 4.380 4.380 4.419 -0.039 RESID 114 (E): C 176.521 176.521 176.325 0.196 RESID 114 (E): CA 55.915 55.915 55.547 0.368 RESID 114 (E): CB 30.180 30.180 30.555 -0.375 RESID 114 (E): H 7.804 7.804 7.902 -0.098 RESID 115 (M): N 121.325 121.325 122.589 -1.264 RESID 115 (M): HA 4.303 4.303 4.502 -0.199 RESID 115 (M): C 173.968 173.968 174.417 -0.449 RESID 115 (M): CA 55.062 55.062 53.883 1.179 RESID 115 (M): CB 31.976 31.976 33.197 -1.221 RESID 115 (M): H 7.514 7.514 7.510 0.004 RESID 116 (P): HA 4.292 4.292 4.271 0.021 RESID 116 (P): C 176.829 176.829 176.115 0.714 RESID 116 (P): CA 63.807 63.807 62.982 0.825 RESID 116 (P): CB 31.459 31.459 29.871 1.588 RESID 117 (H): HA 4.680 4.680 4.418 0.262 RESID 117 (H): C 175.685 175.685 176.688 -1.003 RESID 117 (H): CA 55.391 55.391 56.529 -1.138 RESID 117 (H): CB 29.986 29.986 30.246 -0.260 RESID 117 (H): H 8.366 8.366 7.972 0.394 RESID 118 (G): N 108.899 108.899 110.090 -1.191 RESID 118 (G): CA 45.325 45.325 45.340 -0.015 RESID 118 (G): H 8.450 8.450 8.086 0.364 RESID 119 (R): N 118.493 118.493 124.042 -5.549 RESID 119 (R): H 8.340 8.340 8.496 -0.156 RESID 120 (Q): CB 29.683 29.683 29.554 0.129 RESID 120 (Q): H 7.925 7.925 8.218 -0.293 RESID 121 (H): HA 4.523 4.523 4.556 -0.033 RESID 121 (H): CA 56.604 56.604 55.579 1.025 RESID 121 (H): CB 30.351 30.351 30.322 0.029 RESID 122 (L): N 121.248 121.248 124.443 -3.195 RESID 122 (L): HA 4.217 4.217 4.056 0.161 RESID 122 (L): CA 55.093 55.093 56.157 -1.064 RESID 122 (L): CB 41.911 41.911 41.801 0.110 RESID 122 (L): H 7.991 7.991 8.485 -0.494 RESID 123 (Q): N 120.331 120.331 116.441 3.890 RESID 123 (Q): CB 29.674 29.674 28.162 1.512 RESID 123 (Q): H 8.324 8.324 8.338 -0.014 RESID 124 (N): HA 3.904 3.904 4.657 -0.753 RESID 125 (L): HA 3.585 3.585 4.665 -1.080 RESID 125 (L): C 178.480 178.480 177.701 0.779 RESID 125 (L): CA 57.197 57.197 57.190 0.007 RESID 125 (L): CB 40.425 40.425 42.068 -1.643 RESID 126 (D): N 118.356 118.356 119.680 -1.324 RESID 126 (D): HA 4.423 4.423 4.370 0.053 RESID 126 (D): C 179.291 179.291 178.340 0.951 RESID 126 (D): CA 57.729 57.729 57.381 0.348 RESID 126 (D): CB 40.101 40.101 39.649 0.452 RESID 126 (D): H 7.786 7.786 8.229 -0.443 RESID 127 (D): HA 4.535 4.535 4.406 0.129 RESID 127 (D): CA 56.882 56.882 57.322 -0.440 RESID 127 (D): CB 39.678 39.678 40.634 -0.956 RESID 128 (A): HA 3.996 3.996 4.300 -0.304 RESID 128 (A): CA 54.072 54.072 54.577 -0.505 RESID 128 (A): CB 18.621 18.621 19.164 -0.543 RESID 129 (V): N 113.952 113.952 114.706 -0.754 RESID 129 (V): HA 5.338 5.338 4.110 1.228 RESID 129 (V): CA 62.445 62.445 62.134 0.311 RESID 129 (V): CB 33.008 33.008 30.813 2.195 RESID 129 (V): H 7.791 7.791 7.868 -0.077 RESID 130 (N): HA 4.230 4.230 5.021 -0.791 RESID 130 (N): CB 41.594 41.594 40.149 1.445 RESID 130 (N): H 7.120 7.120 7.603 -0.483 RESID 131 (G): C 172.482 172.482 174.088 -1.606 RESID 131 (G): CA 45.545 45.545 45.289 0.256 RESID 132 (S): N 111.392 111.392 116.474 -5.082 RESID 132 (S): HA 4.401 4.401 4.449 -0.048 RESID 132 (S): C 172.693 172.693 174.020 -1.327 RESID 132 (S): CA 55.450 55.450 57.671 -2.221 RESID 132 (S): CB 66.854 66.854 64.308 2.546 RESID 132 (S): H 7.189 7.189 7.560 -0.371 RESID 133 (A): N 121.359 121.359 124.280 -2.921 RESID 133 (A): HA 4.435 4.435 4.213 0.222 RESID 133 (A): C 177.717 177.717 175.388 2.329 RESID 133 (A): CA 53.160 53.160 52.470 0.690 RESID 133 (A): CB 18.578 18.578 19.523 -0.945 RESID 133 (A): H 6.930 6.930 8.580 -1.650 RESID 134 (W): N 114.958 114.958 114.644 0.314 RESID 134 (W): HA 5.855 5.855 5.040 0.815 RESID 134 (W): C 177.146 177.146 174.033 3.113 RESID 134 (W): CA 58.416 58.416 56.673 1.743 RESID 134 (W): CB 32.868 32.868 32.259 0.609 RESID 134 (W): H 7.872 7.872 7.634 0.238 RESID 135 (T): N 121.820 121.820 112.346 9.474 RESID 135 (T): HA 5.278 5.278 5.546 -0.268 RESID 135 (T): C 173.684 173.684 173.702 -0.018 RESID 135 (T): CA 62.154 62.154 61.262 0.892 RESID 135 (T): CB 69.761 69.761 71.243 -1.482 RESID 135 (T): H 8.979 8.979 8.740 0.239 RESID 136 (I): N 128.878 128.878 125.471 3.407 RESID 136 (I): HA 4.946 4.946 5.221 -0.275 RESID 136 (I): C 175.262 175.262 175.640 -0.378 RESID 136 (I): CA 59.626 59.626 58.819 0.807 RESID 136 (I): CB 39.775 39.775 38.549 1.226 RESID 136 (I): H 9.521 9.521 8.564 0.957 RESID 137 (L): N 126.554 126.554 126.587 -0.033 RESID 137 (L): HA 4.786 4.786 4.696 0.090 RESID 137 (L): C 173.786 173.786 175.789 -2.003 RESID 137 (L): CA 52.498 52.498 53.353 -0.855 RESID 137 (L): CB 41.216 41.216 41.717 -0.501 RESID 137 (L): H 8.539 8.539 8.215 0.324 RESID 138 (L): N 126.236 126.236 125.654 0.582 RESID 138 (L): HA 4.312 4.312 3.979 0.333 RESID 138 (L): C 173.751 173.751 175.234 -1.483 RESID 138 (L): CA 54.761 54.761 54.108 0.653 RESID 138 (L): CB 41.669 41.669 40.587 1.082 RESID 138 (L): H 7.954 7.954 7.573 0.381 RESID 139 (L): N 126.937 126.937 127.384 -0.447 RESID 139 (L): HA 3.632 3.632 4.283 -0.651 RESID 139 (L): C 173.927 173.927 176.559 -2.632 RESID 139 (L): CA 56.748 56.748 54.508 2.240 RESID 139 (L): CB 40.962 40.962 40.580 0.382 RESID 139 (L): H 8.737 8.737 7.879 0.858 RESID 140 (T): N 116.658 116.658 116.857 -0.199 RESID 140 (T): HA 4.846 4.846 4.581 0.265 RESID 140 (T): C 175.516 175.516 175.092 0.424 RESID 140 (T): CA 59.850 59.850 60.750 -0.900 RESID 140 (T): CB 73.512 73.512 72.660 0.852 RESID 140 (T): H 7.223 7.223 8.034 -0.811 RESID 141 (E): N 120.916 120.916 123.871 -2.955 RESID 141 (E): HA 4.151 4.151 3.839 0.312 RESID 141 (E): C 179.685 179.685 177.756 1.929 RESID 141 (E): CA 60.026 60.026 61.021 -0.995 RESID 141 (E): CB 28.761 28.761 29.355 -0.594 RESID 141 (E): H 9.694 9.694 9.171 0.523 RESID 142 (N): N 118.393 118.393 115.807 2.586 RESID 142 (N): HA 4.463 4.463 4.559 -0.096 RESID 142 (N): C 176.654 176.654 176.480 0.174 RESID 142 (N): CA 56.306 56.306 55.199 1.107 RESID 142 (N): CB 37.416 37.416 37.952 -0.536 RESID 142 (N): H 8.390 8.390 8.476 -0.086 RESID 143 (F): N 116.911 116.911 121.657 -4.746 RESID 143 (F): HA 4.300 4.300 4.305 -0.005 RESID 143 (F): C 177.764 177.764 176.772 0.992 RESID 143 (F): CA 61.410 61.410 60.251 1.159 RESID 143 (F): CB 39.996 39.996 39.099 0.897 RESID 143 (F): H 7.857 7.857 8.218 -0.361 RESID 144 (L): N 120.359 120.359 121.824 -1.465 RESID 144 (L): HA 4.113 4.113 4.185 -0.072 RESID 144 (L): C 177.076 177.076 178.512 -1.436 RESID 144 (L): CA 57.663 57.663 57.912 -0.249 RESID 144 (L): CB 42.413 42.413 41.174 1.239 RESID 144 (L): H 8.054 8.054 8.772 -0.718 RESID 145 (R): N 116.602 116.602 118.013 -1.411 RESID 145 (R): HA 4.091 4.091 4.023 0.068 RESID 145 (R): C 177.311 177.311 178.863 -1.552 RESID 145 (R): CA 58.679 58.679 58.319 0.360 RESID 145 (R): CB 31.253 31.253 29.078 2.175 RESID 145 (R): H 7.801 7.801 7.842 -0.041 RESID 146 (D): N 113.741 113.741 119.532 -5.791 RESID 146 (D): HA 4.869 4.869 4.470 0.399 RESID 146 (D): C 177.071 177.071 177.916 -0.845 RESID 146 (D): CA 55.630 55.630 56.770 -1.140 RESID 146 (D): CB 42.599 42.599 40.486 2.113 RESID 146 (D): H 8.356 8.356 8.007 0.349 RESID 147 (T): N 116.904 116.904 115.176 1.728 RESID 147 (T): HA 4.337 4.337 3.573 0.764 RESID 147 (T): C 176.428 176.428 176.236 0.192 RESID 147 (T): CA 65.465 65.465 65.942 -0.477 RESID 147 (T): CB 68.835 68.835 68.319 0.516 RESID 147 (T): H 7.740 7.740 7.718 0.022 RESID 148 (W): N 120.338 120.338 122.005 -1.667 RESID 148 (W): HA 3.825 3.825 3.744 0.081 RESID 148 (W): C 176.661 176.661 177.904 -1.243 RESID 148 (W): CA 58.972 58.972 59.885 -0.913 RESID 148 (W): CB 30.748 30.748 29.456 1.292 RESID 148 (W): H 8.245 8.245 8.321 -0.076 RESID 149 (C): N 111.177 111.177 117.538 -6.361 RESID 149 (C): HA 4.127 4.127 3.940 0.187 RESID 149 (C): C 174.065 174.065 176.738 -2.673 RESID 149 (C): CA 58.482 58.482 62.329 -3.847 RESID 149 (C): CB 26.987 26.987 27.335 -0.348 RESID 149 (C): H 7.045 7.045 7.326 -0.281 RESID 150 (N): N 118.034 118.034 119.429 -1.395 RESID 150 (N): HA 5.218 5.218 4.215 1.003 RESID 150 (N): C 175.839 175.839 178.011 -2.172 RESID 150 (N): CA 53.355 53.355 55.956 -2.601 RESID 150 (N): CB 40.393 40.393 37.397 2.996 RESID 150 (N): H 7.589 7.589 8.187 -0.598 RESID 151 (F): N 122.427 122.427 119.302 3.125 RESID 151 (F): HA 3.886 3.886 4.383 -0.497 RESID 151 (F): CA 61.683 61.683 59.217 2.466 RESID 151 (F): CB 37.439 37.439 37.395 0.044 RESID 151 (F): H 7.857 7.857 8.636 -0.779 RESID 152 (Q): N 109.068 109.068 117.763 -8.695 RESID 152 (Q): HA 3.904 3.904 3.936 -0.032 RESID 152 (Q): C 175.732 175.732 177.830 -2.098 RESID 152 (Q): CA 57.067 57.067 58.526 -1.460 RESID 152 (Q): CB 27.431 27.431 28.277 -0.846 RESID 152 (Q): H 7.641 7.641 7.761 -0.120 RESID 153 (F): N 117.576 117.576 116.223 1.353 RESID 153 (F): HA 4.410 4.410 4.473 -0.063 RESID 153 (F): C 174.659 174.659 176.141 -1.482 RESID 153 (F): CA 57.631 57.631 58.934 -1.303 RESID 153 (F): CB 38.362 38.362 40.541 -2.179 RESID 153 (F): H 6.917 6.917 7.911 -0.994 RESID 154 (Y): N 120.952 120.952 119.992 0.960 RESID 154 (Y): HA 4.734 4.734 4.899 -0.165 RESID 154 (Y): C 175.226 175.226 175.950 -0.724 RESID 154 (Y): CA 58.430 58.430 54.960 3.470 RESID 154 (Y): CB 38.287 38.287 36.575 1.712 RESID 154 (Y): H 7.742 7.742 8.666 -0.924 RESID 155 (T): N 119.999 119.999 117.649 2.350 RESID 155 (T): HA 3.791 3.791 4.011 -0.220 RESID 155 (T): C 176.811 176.811 175.560 1.251 RESID 155 (T): CA 66.374 66.374 64.492 1.883 RESID 155 (T): CB 69.285 69.285 68.575 0.710 RESID 155 (T): H 8.908 8.908 8.406 0.502 RESID 156 (S): N 119.594 119.594 116.660 2.934 RESID 156 (S): HA 4.382 4.382 4.218 0.164 RESID 156 (S): C 176.859 176.859 175.728 1.131 RESID 156 (S): CA 62.313 62.313 61.228 1.085 RESID 156 (S): CB 62.501 62.501 62.836 -0.335 RESID 156 (S): H 9.186 9.186 8.130 1.056 RESID 157 (L): N 122.924 122.924 123.827 -0.903 RESID 157 (L): HA 3.933 3.933 4.192 -0.259 RESID 157 (L): C 178.537 178.537 178.212 0.325 RESID 157 (L): CA 58.194 58.194 56.793 1.401 RESID 157 (L): CB 41.231 41.231 41.657 -0.426 RESID 157 (L): H 7.734 7.734 8.016 -0.282 RESID 158 (M): N 116.451 116.451 117.928 -1.477 RESID 158 (M): HA 4.510 4.510 3.839 0.671 RESID 158 (M): C 179.292 179.292 177.280 2.012 RESID 158 (M): CA 56.193 56.193 57.948 -1.755 RESID 158 (M): H 8.366 8.366 7.522 0.844 RESID 159 (N): N 118.316 118.316 115.249 3.067 RESID 159 (N): HA 4.569 4.569 4.466 0.103 RESID 159 (N): C 177.766 177.766 177.080 0.686 RESID 159 (N): CA 56.009 56.009 55.973 0.036 RESID 159 (N): CB 36.843 36.843 38.605 -1.762 RESID 159 (N): H 8.534 8.534 7.721 0.813 RESID 160 (S): N 115.660 115.660 117.369 -1.709 RESID 160 (S): HA 4.580 4.580 4.157 0.423 RESID 160 (S): C 180.435 180.435 175.924 4.511 RESID 160 (S): CA 61.615 61.615 61.238 0.377 RESID 160 (S): CB 62.656 62.656 62.846 -0.190 RESID 160 (S): H 8.154 8.154 8.089 0.065 RESID 161 (V): N 125.026 125.026 121.897 3.129 RESID 161 (V): HA 3.579 3.579 3.693 -0.114 RESID 161 (V): C 176.113 176.113 176.657 -0.544 RESID 161 (V): CA 67.327 67.327 65.994 1.333 RESID 161 (V): CB 31.640 31.640 31.206 0.434 RESID 161 (V): H 8.861 8.861 7.618 1.243 RESID 162 (N): N 114.341 114.341 118.267 -3.926 RESID 162 (N): HA 4.817 4.817 4.815 0.002 RESID 162 (N): C 174.019 174.019 174.885 -0.866 RESID 162 (N): CA 53.401 53.401 52.818 0.584 RESID 162 (N): CB 38.448 38.448 37.923 0.525 RESID 162 (N): H 8.116 8.116 7.951 0.165 RESID 163 (R): N 115.305 115.305 116.311 -1.006 RESID 163 (R): HA 4.288 4.288 3.960 0.328 RESID 163 (R): C 176.343 176.343 175.498 0.845 RESID 163 (R): CA 57.698 57.698 56.824 0.874 RESID 163 (R): CB 27.739 27.739 27.597 0.142 RESID 163 (R): H 8.291 8.291 8.108 0.183 RESID 164 (Q): N 114.381 114.381 117.084 -2.703 RESID 164 (Q): HA 4.614 4.614 3.811 0.803 RESID 164 (Q): C 175.660 175.660 176.534 -0.874 RESID 164 (Q): CA 54.464 54.464 57.055 -2.591 RESID 164 (Q): CB 30.278 30.278 28.977 1.300 RESID 164 (Q): H 8.823 8.823 7.685 1.138 RESID 165 (H): N 123.565 123.565 124.524 -0.959 RESID 165 (H): HA 4.237 4.237 4.653 -0.416 RESID 165 (H): C 176.474 176.474 174.672 1.802 RESID 165 (H): CA 57.096 57.096 55.139 1.957 RESID 165 (H): CB 31.549 31.549 28.586 2.963 RESID 165 (H): H 8.008 8.008 8.342 -0.334 RESID 166 (K): N 126.909 126.909 122.422 4.487 RESID 166 (K): HA 4.000 4.000 4.213 -0.213 RESID 166 (K): C 177.153 177.153 174.915 2.238 RESID 166 (K): CA 59.046 59.046 53.469 5.577 RESID 166 (K): CB 33.665 33.665 31.929 1.736 RESID 166 (K): H 8.320 8.320 7.281 1.039 RESID 167 (Y): N 113.200 113.200 118.327 -5.127 RESID 167 (Y): HA 5.097 5.097 4.231 0.866 RESID 167 (Y): C 172.019 172.019 173.488 -1.469 RESID 167 (Y): CA 57.352 57.352 58.056 -0.704 RESID 167 (Y): CB 39.241 39.241 35.679 3.562 RESID 167 (Y): H 9.807 9.807 8.435 1.372 RESID 168 (N): N 125.160 125.160 109.621 15.539 RESID 168 (N): HA 5.260 5.260 4.673 0.587 RESID 168 (N): C 174.604 174.604 173.111 1.493 RESID 168 (N): CA 52.756 52.756 52.557 0.199 RESID 168 (N): CB 43.056 43.056 40.838 2.218 RESID 168 (N): H 7.910 7.910 7.428 0.482 RESID 169 (S): N 117.630 117.630 114.355 3.275 RESID 169 (S): HA 4.913 4.913 5.073 -0.160 RESID 169 (S): C 173.136 173.136 173.342 -0.206 RESID 169 (S): CA 57.629 57.629 56.750 0.879 RESID 169 (S): CB 65.921 65.921 66.472 -0.552 RESID 169 (S): H 7.778 7.778 8.398 -0.620 RESID 170 (V): N 120.328 120.328 120.551 -0.223 RESID 170 (V): HA 5.092 5.092 4.729 0.363 RESID 170 (V): C 175.461 175.461 174.385 1.076 RESID 170 (V): CA 60.171 60.171 61.307 -1.136 RESID 170 (V): CB 33.668 33.668 34.234 -0.566 RESID 170 (V): H 8.203 8.203 8.552 -0.349 RESID 171 (I): N 123.237 123.237 126.816 -3.579 RESID 171 (I): HA 4.711 4.711 4.702 0.009 RESID 171 (I): C 174.028 174.028 173.314 0.714 RESID 171 (I): CA 56.099 56.099 57.590 -1.492 RESID 171 (I): CB 40.482 40.482 42.755 -2.273 RESID 171 (I): H 9.012 9.012 9.239 -0.227 RESID 172 (P): HA 4.595 4.595 4.769 -0.174 RESID 172 (P): C 174.587 174.587 175.720 -1.133 RESID 172 (P): CA 62.498 62.498 62.174 0.324 RESID 172 (P): CB 32.485 32.485 31.615 0.870 RESID 173 (M): N 123.316 123.316 126.398 -3.082 RESID 173 (M): HA 5.487 5.487 4.912 0.575 RESID 173 (M): C 173.766 173.766 174.842 -1.076 RESID 173 (M): CA 53.912 53.912 55.505 -1.593 RESID 173 (M): CB 36.600 36.600 35.741 0.859 RESID 173 (M): H 9.082 9.082 8.451 0.631 RESID 174 (R): N 127.500 127.500 121.837 5.663 RESID 174 (R): HA 5.000 5.000 4.950 0.050 RESID 174 (R): C 173.940 173.940 173.481 0.459 RESID 174 (R): CA 52.954 52.954 52.458 0.496 RESID 174 (R): CB 30.546 30.546 32.647 -2.101 RESID 174 (R): H 8.822 8.822 8.777 0.045 RESID 175 (P): HA 4.744 4.744 4.521 0.223 RESID 175 (P): C 175.505 175.505 176.093 -0.588 RESID 175 (P): CA 61.837 61.837 62.045 -0.208 RESID 175 (P): CB 33.332 33.332 32.939 0.393 RESID 176 (L): N 115.861 115.861 119.478 -3.617 RESID 176 (L): HA 3.674 3.674 4.476 -0.802 RESID 176 (L): C 177.418 177.418 178.017 -0.599 RESID 176 (L): CA 57.282 57.282 55.116 2.166 RESID 176 (L): CB 43.799 43.799 41.418 2.381 RESID 176 (L): H 8.092 8.092 8.255 -0.163 RESID 177 (N): N 110.979 110.979 116.659 -5.680 RESID 177 (N): HA 4.731 4.731 4.595 0.136 RESID 177 (N): C 173.079 173.079 175.247 -2.168 RESID 177 (N): CA 52.423 52.423 54.345 -1.922 RESID 177 (N): CB 39.418 39.418 38.948 0.470 RESID 177 (N): H 7.181 7.181 8.371 -1.190 RESID 178 (N): N 117.997 117.997 118.544 -0.547 RESID 178 (N): HA 4.367 4.367 5.032 -0.665 RESID 178 (N): CA 53.426 53.426 50.747 2.679 RESID 178 (N): CB 38.787 38.787 40.082 -1.295 RESID 178 (N): H 9.052 9.052 7.872 1.180 RESID 179 (P): HA 4.430 4.430 4.400 0.030 RESID 179 (P): C 177.073 177.073 175.229 1.844 RESID 179 (P): CA 62.810 62.810 62.696 0.115 RESID 179 (P): CB 31.286 31.286 31.984 -0.698 RESID 180 (L): N 123.894 123.894 125.228 -1.334 RESID 180 (L): HA 4.309 4.309 4.762 -0.453 RESID 180 (L): C 174.352 174.352 175.033 -0.681 RESID 180 (L): CA 51.976 51.976 51.671 0.305 RESID 180 (L): CB 43.561 43.561 44.520 -0.959 RESID 180 (L): H 7.873 7.873 8.255 -0.382 RESID 181 (P): HA 4.406 4.406 4.705 -0.299 RESID 181 (P): C 178.584 178.584 177.527 1.057 RESID 181 (P): CA 63.248 63.248 62.116 1.132 RESID 181 (P): CB 32.570 32.570 32.461 0.110 RESID 182 (R): N 126.222 126.222 120.658 5.564 RESID 182 (R): HA 3.709 3.709 3.899 -0.190 RESID 182 (R): C 179.685 179.685 176.494 3.191 RESID 182 (R): CA 60.639 60.639 58.898 1.741 RESID 182 (R): CB 29.946 29.946 29.488 0.457 RESID 182 (R): H 9.236 9.236 8.618 0.618 RESID 183 (E): N 117.101 117.101 116.798 0.303 RESID 183 (E): HA 4.152 4.152 4.094 0.058 RESID 183 (E): C 176.838 176.838 177.640 -0.802 RESID 183 (E): CA 58.799 58.799 58.344 0.455 RESID 183 (E): CB 28.263 28.263 28.882 -0.619 RESID 183 (E): H 9.859 9.859 8.329 1.530 RESID 184 (R): N 117.188 117.188 118.033 -0.845 RESID 184 (R): HA 4.338 4.338 4.356 -0.018 RESID 184 (R): C 175.299 175.299 177.132 -1.833 RESID 184 (R): CA 55.164 55.164 55.849 -0.685 RESID 184 (R): CB 30.712 30.712 31.104 -0.392 RESID 184 (R): H 7.453 7.453 8.118 -0.665 RESID 185 (T): N 118.284 118.284 117.105 1.179 RESID 185 (T): HA 3.847 3.847 4.323 -0.476 RESID 185 (T): C 172.217 172.217 172.772 -0.555 RESID 185 (T): CA 62.037 62.037 61.271 0.766 RESID 185 (T): CB 69.518 69.518 69.063 0.455 RESID 185 (T): H 7.395 7.395 7.544 -0.149 RESID 186 (P): HA 4.127 4.127 4.206 -0.079 RESID 186 (P): CA 62.876 62.876 61.570 1.306 RESID 186 (P): CB 32.646 32.646 31.580 1.066 RESID 187 (F): N 125.626 125.626 118.269 7.357 RESID 187 (F): HA 4.051 4.051 4.411 -0.360 RESID 187 (F): C 178.110 178.110 175.159 2.951 RESID 187 (F): CA 62.064 62.064 59.712 2.352 RESID 187 (F): CB 38.873 38.873 37.899 0.974 RESID 187 (F): H 8.787 8.787 8.095 0.692 RESID 188 (A): N 118.568 118.568 121.514 -2.946 RESID 188 (A): HA 4.076 4.076 4.525 -0.449 RESID 188 (A): C 178.312 178.312 178.925 -0.613 RESID 188 (A): CA 54.355 54.355 53.401 0.954 RESID 188 (A): CB 18.958 18.958 19.825 -0.867 RESID 188 (A): H 9.102 9.102 7.673 1.429 RESID 189 (L): N 109.912 109.912 119.997 -10.085 RESID 189 (L): HA 4.397 4.397 4.025 0.372 RESID 189 (L): C 177.467 177.467 179.197 -1.730 RESID 189 (L): CA 53.435 53.435 57.443 -4.008 RESID 189 (L): CB 41.928 41.928 41.686 0.242 RESID 189 (L): H 7.448 7.448 7.903 -0.455 RESID 190 (Q): N 118.822 118.822 115.929 2.893 RESID 190 (Q): HA 4.063 4.063 4.084 -0.021 RESID 190 (Q): C 176.574 176.574 176.515 0.059 RESID 190 (Q): CA 57.898 57.898 58.201 -0.303 RESID 190 (Q): CB 28.201 28.201 28.612 -0.411 RESID 190 (Q): H 7.589 7.589 8.481 -0.892 RESID 191 (T): N 107.881 107.881 109.097 -1.216 RESID 191 (T): HA 4.267 4.267 4.523 -0.256 RESID 191 (T): C 173.935 173.935 174.783 -0.848 RESID 191 (T): CA 61.435 61.435 61.630 -0.195 RESID 191 (T): CB 68.910 68.910 70.273 -1.363 RESID 191 (T): H 7.378 7.378 7.516 -0.138 RESID 192 (I): N 120.903 120.903 122.513 -1.610 RESID 192 (I): HA 4.156 4.156 4.249 -0.093 RESID 192 (I): C 175.244 175.244 175.387 -0.143 RESID 192 (I): CA 60.808 60.808 60.400 0.408 RESID 192 (I): CB 39.705 39.705 41.003 -1.298 RESID 192 (I): H 7.247 7.247 7.877 -0.630 RESID 193 (N): N 123.645 123.645 121.937 1.708 RESID 193 (N): HA 4.434 4.434 4.566 -0.132 RESID 193 (N): C 173.775 173.775 174.422 -0.647 RESID 193 (N): CA 54.222 54.222 52.446 1.776 RESID 193 (N): CB 38.172 38.172 36.088 2.084 RESID 193 (N): H 8.491 8.491 8.734 -0.243 RESID 194 (A): N 123.573 123.573 122.911 0.662 RESID 194 (A): HA 4.610 4.610 4.304 0.306 RESID 194 (A): C 177.967 177.967 176.702 1.265 RESID 194 (A): CA 50.876 50.876 51.711 -0.835 RESID 194 (A): CB 20.142 20.142 20.200 -0.058 RESID 194 (A): H 8.028 8.028 8.401 -0.373 RESID 195 (L): N 120.688 120.688 121.976 -1.288 RESID 195 (L): HA 4.538 4.538 4.555 -0.017 RESID 195 (L): C 175.857 175.857 175.553 0.304 RESID 195 (L): CA 53.843 53.843 54.023 -0.180 RESID 195 (L): CB 44.325 44.325 43.658 0.667 RESID 195 (L): H 8.592 8.592 8.435 0.157 RESID 196 (E): N 125.671 125.671 124.449 1.222 RESID 196 (E): HA 4.751 4.751 4.499 0.252 RESID 196 (E): C 175.517 175.517 175.435 0.082 RESID 196 (E): CA 54.873 54.873 55.982 -1.109 RESID 196 (E): CB 30.224 30.224 32.035 -1.810 RESID 196 (E): H 9.179 9.179 8.897 0.282 RESID 197 (E): N 126.907 126.907 125.597 1.310 RESID 197 (E): HA 2.522 2.522 4.119 -1.597 RESID 197 (E): C 175.709 175.709 176.666 -0.957 RESID 197 (E): CA 58.585 58.585 57.230 1.355 RESID 197 (E): CB 30.408 30.408 30.248 0.160 RESID 197 (E): H 7.843 7.843 8.347 -0.504 RESID 198 (E): N 113.112 113.112 117.028 -3.916 RESID 198 (E): HA 3.993 3.993 4.369 -0.376 RESID 198 (E): C 176.498 176.498 175.726 0.772 RESID 198 (E): CA 56.136 56.136 55.975 0.161 RESID 198 (E): CB 29.577 29.577 29.415 0.162 RESID 198 (E): H 8.501 8.501 8.293 0.208 RESID 199 (S): N 114.023 114.023 114.903 -0.880 RESID 199 (S): HA 4.401 4.401 4.584 -0.183 RESID 199 (S): C 177.207 177.207 175.434 1.773 RESID 199 (S): CA 57.608 57.608 56.276 1.331 RESID 199 (S): CB 64.481 64.481 64.516 -0.035 RESID 199 (S): H 7.582 7.582 7.721 -0.139 RESID 200 (R): HA 4.259 4.259 4.210 0.049 RESID 200 (R): C 177.821 177.821 176.865 0.956 RESID 200 (R): CA 58.348 58.348 57.699 0.649 RESID 200 (R): CB 29.678 29.678 30.105 -0.427 RESID 201 (G): N 105.077 105.077 105.749 -0.672 RESID 201 (G): C 174.646 174.646 174.524 0.122 RESID 201 (G): CA 44.950 44.950 44.273 0.677 RESID 201 (G): H 8.590 8.590 7.693 0.897 RESID 202 (F): N 122.148 122.148 123.981 -1.833 RESID 202 (F): HA 4.500 4.500 4.658 -0.158 RESID 202 (F): C 172.781 172.781 174.479 -1.698 RESID 202 (F): CA 62.397 62.397 60.556 1.841 RESID 202 (F): CB 36.737 36.737 37.316 -0.579 RESID 202 (F): H 7.728 7.728 8.689 -0.961 RESID 203 (P): HA 3.841 3.841 3.858 -0.017 RESID 203 (P): C 178.972 178.972 178.598 0.374 RESID 203 (P): CA 66.509 66.509 65.546 0.963 RESID 203 (P): CB 30.921 30.921 31.117 -0.197 RESID 204 (T): N 111.604 111.604 115.021 -3.417 RESID 204 (T): HA 4.007 4.007 3.895 0.112 RESID 204 (T): C 176.296 176.296 176.592 -0.296 RESID 204 (T): CA 65.322 65.322 67.573 -2.251 RESID 204 (T): CB 68.767 68.767 68.311 0.456 RESID 204 (T): H 7.187 7.187 8.105 -0.918 RESID 205 (Q): N 122.378 122.378 119.784 2.594 RESID 205 (Q): HA 3.872 3.872 3.907 -0.035 RESID 205 (Q): C 178.210 178.210 178.137 0.073 RESID 205 (Q): CA 58.788 58.788 58.860 -0.072 RESID 205 (Q): CB 28.369 28.369 28.488 -0.118 RESID 205 (Q): H 7.980 7.980 8.221 -0.241 RESID 206 (V): N 118.057 118.057 119.523 -1.466 RESID 206 (V): HA 3.007 3.007 2.923 0.084 RESID 206 (V): C 177.447 177.447 177.897 -0.450 RESID 206 (V): CA 66.858 66.858 65.692 1.166 RESID 206 (V): CB 31.341 31.341 30.443 0.898 RESID 206 (V): H 7.762 7.762 7.352 0.410 RESID 207 (E): N 116.714 116.714 118.574 -1.860 RESID 207 (E): HA 3.834 3.834 3.888 -0.054 RESID 207 (E): C 178.298 178.298 177.205 1.093 RESID 207 (E): CA 58.871 58.871 58.762 0.109 RESID 207 (E): CB 29.666 29.666 29.648 0.018 RESID 207 (E): H 7.250 7.250 7.914 -0.664 RESID 208 (R): N 115.850 115.850 117.677 -1.827 RESID 208 (R): HA 3.965 3.965 4.064 -0.099 RESID 208 (R): C 178.192 178.192 178.859 -0.667 RESID 208 (R): CA 58.301 58.301 58.153 0.148 RESID 208 (R): CB 30.529 30.529 30.640 -0.111 RESID 208 (R): H 7.682 7.682 7.458 0.224 RESID 209 (I): N 117.625 117.625 119.021 -1.396 RESID 209 (I): HA 3.590 3.590 3.500 0.090 RESID 209 (I): C 177.825 177.825 176.807 1.018 RESID 209 (I): CA 63.884 63.884 64.359 -0.475 RESID 209 (I): CB 38.937 38.937 37.484 1.452 RESID 209 (I): H 7.666 7.666 7.980 -0.314 RESID 210 (F): N 117.262 117.262 116.235 1.027 RESID 210 (F): HA 3.326 3.326 3.080 0.246 RESID 210 (F): C 176.470 176.470 174.011 2.459 RESID 210 (F): CA 57.305 57.305 54.331 2.974 RESID 210 (F): CB 36.280 36.280 35.958 0.322 RESID 210 (F): H 7.261 7.261 6.615 0.646 RESID 211 (Q): N 121.574 121.574 120.345 1.229 RESID 211 (Q): HA 4.387 4.387 4.649 -0.262 RESID 211 (Q): C 177.577 177.577 175.888 1.689 RESID 211 (Q): CA 55.401 55.401 54.181 1.220 RESID 211 (Q): CB 30.834 30.834 31.956 -1.122 RESID 211 (Q): H 7.556 7.556 7.455 0.101 RESID 212 (E): N 128.757 128.757 125.551 3.206 RESID 212 (E): HA 4.370 4.370 4.175 0.195 RESID 212 (E): C 178.432 178.432 177.905 0.527 RESID 212 (E): CA 59.697 59.697 60.462 -0.765 RESID 212 (E): CB 29.498 29.498 29.335 0.163 RESID 212 (E): H 9.446 9.446 9.149 0.297 RESID 213 (S): N 112.711 112.711 113.826 -1.115 RESID 213 (S): HA 4.218 4.218 4.267 -0.049 RESID 213 (S): C 177.218 177.218 176.661 0.557 RESID 213 (S): CA 61.335 61.335 61.237 0.098 RESID 213 (S): CB 61.683 61.683 62.766 -1.083 RESID 213 (S): H 9.131 9.131 8.683 0.448 RESID 214 (V): N 124.019 124.019 119.926 4.093 RESID 214 (V): HA 3.996 3.996 4.025 -0.029 RESID 214 (V): C 177.443 177.443 176.610 0.833 RESID 214 (V): CA 65.703 65.703 64.550 1.153 RESID 214 (V): CB 32.043 32.043 32.364 -0.321 RESID 214 (V): H 6.995 6.995 8.183 -1.188 RESID 215 (Y): N 120.541 120.541 121.498 -0.957 RESID 215 (Y): HA 3.784 3.784 4.570 -0.786 RESID 215 (Y): C 176.586 176.586 177.215 -0.629 RESID 215 (Y): CA 62.223 62.223 59.774 2.449 RESID 215 (Y): CB 37.549 37.549 37.805 -0.256 RESID 215 (Y): H 8.264 8.264 7.701 0.563 RESID 216 (K): N 116.192 116.192 118.536 -2.344 RESID 216 (K): HA 3.807 3.807 3.817 -0.010 RESID 216 (K): C 179.735 179.735 178.793 0.942 RESID 216 (K): CA 59.393 59.393 59.092 0.301 RESID 216 (K): CB 32.062 32.062 31.385 0.677 RESID 216 (K): H 8.624 8.624 8.038 0.586 RESID 217 (T): N 117.779 117.779 116.745 1.034 RESID 217 (T): HA 3.982 3.982 3.892 0.090 RESID 217 (T): C 176.848 176.848 176.628 0.220 RESID 217 (T): CA 66.991 66.991 67.053 -0.062 RESID 217 (T): CB 68.827 68.827 68.636 0.191 RESID 217 (T): H 7.903 7.903 8.039 -0.136 RESID 218 (Q): N 121.033 121.033 118.827 2.206 RESID 218 (Q): HA 4.433 4.433 3.896 0.537 RESID 218 (Q): C 177.595 177.595 178.284 -0.689 RESID 218 (Q): CA 58.005 58.005 59.002 -0.997 RESID 218 (Q): H 8.594 8.594 7.781 0.813 RESID 219 (Q): N 120.078 120.078 119.606 0.472 RESID 219 (Q): HA 2.580 2.580 4.200 -1.620 RESID 219 (Q): C 177.808 177.808 178.517 -0.709 RESID 219 (Q): CA 58.582 58.582 58.783 -0.201 RESID 219 (Q): CB 28.480 28.480 27.680 0.800 RESID 219 (Q): H 8.707 8.707 8.009 0.698 RESID 220 (T): N 115.867 115.867 116.651 -0.784 RESID 220 (T): HA 3.797 3.797 4.133 -0.336 RESID 220 (T): C 175.779 175.779 176.873 -1.094 RESID 220 (T): CA 66.862 66.862 66.361 0.501 RESID 220 (T): CB 68.842 68.842 68.719 0.123 RESID 220 (T): H 7.714 7.714 7.902 -0.188 RESID 221 (I): N 122.715 122.715 121.808 0.907 RESID 221 (I): HA 3.736 3.736 4.120 -0.384 RESID 221 (I): C 179.258 179.258 178.441 0.817 RESID 221 (I): CA 64.899 64.899 65.323 -0.424 RESID 221 (I): CB 38.134 38.134 37.816 0.318 RESID 221 (I): H 7.260 7.260 8.256 -0.996 RESID 222 (W): N 124.800 124.800 121.782 3.018 RESID 222 (W): HA 3.177 3.177 4.470 -1.293 RESID 222 (W): C 177.809 177.809 177.398 0.411 RESID 222 (W): CA 61.153 61.153 59.574 1.579 RESID 222 (W): CB 26.892 26.892 30.133 -3.241 RESID 222 (W): H 8.346 8.346 8.459 -0.113 RESID 223 (K): N 119.636 119.636 119.559 0.077 RESID 223 (K): HA 2.986 2.986 3.581 -0.595 RESID 223 (K): C 178.715 178.715 178.748 -0.033 RESID 223 (K): CA 59.402 59.402 58.901 0.501 RESID 223 (K): CB 32.206 32.206 31.689 0.517 RESID 223 (K): H 8.452 8.452 8.365 0.087 RESID 224 (E): N 117.296 117.296 118.487 -1.191 RESID 224 (E): HA 4.000 4.000 4.294 -0.294 RESID 224 (E): C 178.927 178.927 178.560 0.367 RESID 224 (E): CA 58.614 58.614 58.718 -0.104 RESID 224 (E): CB 29.631 29.631 29.796 -0.165 RESID 224 (E): H 7.671 7.671 8.078 -0.407 RESID 225 (T): N 112.447 112.447 116.485 -4.038 RESID 225 (T): HA 4.154 4.154 4.183 -0.029 RESID 225 (T): C 176.056 176.056 175.877 0.179 RESID 225 (T): CA 64.515 64.515 64.173 0.342 RESID 225 (T): CB 69.687 69.687 68.234 1.453 RESID 225 (T): H 7.949 7.949 7.624 0.325 RESID 226 (R): N 120.816 120.816 118.984 1.832 RESID 226 (R): HA 4.017 4.017 4.090 -0.073 RESID 226 (R): C 177.150 177.150 178.311 -1.161 RESID 226 (R): CA 56.576 56.576 58.688 -2.112 RESID 226 (R): CB 29.396 29.396 29.404 -0.008 RESID 226 (R): H 7.706 7.706 7.595 0.111 RESID 227 (N): N 117.114 117.114 119.736 -2.622 RESID 227 (N): HA 4.503 4.503 4.583 -0.080 RESID 227 (N): C 175.792 175.792 177.217 -1.425 RESID 227 (N): CA 54.251 54.251 55.809 -1.558 RESID 227 (N): CB 38.374 38.374 39.206 -0.832 RESID 227 (N): H 7.918 7.918 7.998 -0.080 RESID 228 (M): N 118.843 118.843 118.141 0.702 RESID 228 (M): HA 4.364 4.364 4.001 0.363 RESID 228 (M): C 176.832 176.832 178.427 -1.595 RESID 228 (M): CA 56.543 56.543 58.931 -2.388 RESID 228 (M): CB 32.819 32.819 32.096 0.723 RESID 228 (M): H 7.867 7.867 7.651 0.216 RESID 229 (V): N 119.761 119.761 116.751 3.010 RESID 229 (V): HA 3.970 3.970 3.998 -0.029 RESID 229 (V): C 176.577 176.577 178.419 -1.842 RESID 229 (V): CA 63.330 63.330 65.228 -1.898 RESID 229 (V): CB 32.487 32.487 30.514 1.973 RESID 229 (V): H 7.869 7.869 7.616 0.253 RESID 230 (Q): N 122.017 122.017 118.784 3.233 RESID 230 (Q): HA 4.254 4.254 4.150 0.104 RESID 230 (Q): CA 56.242 56.242 57.698 -1.456 RESID 230 (Q): CB 29.082 29.082 28.537 0.545 RESID 230 (Q): H 8.268 8.268 7.543 0.725 RESID 231 (R): HA 4.303 4.303 4.491 -0.188 RESID 231 (R): C 176.603 176.603 176.464 0.139 RESID 231 (R): CA 56.628 56.628 57.385 -0.756 RESID 232 (Q): N 118.383 118.383 117.745 0.638 RESID 232 (Q): HA 4.229 4.229 4.479 -0.250 RESID 232 (Q): C 175.761 175.761 174.283 1.478 RESID 232 (Q): CA 56.467 56.467 55.688 0.779 RESID 232 (Q): CB 28.828 28.828 30.478 -1.650 RESID 232 (Q): H 8.440 8.440 8.259 0.181 RESID 233 (F): N 120.873 120.873 119.136 1.737 RESID 233 (F): HA 4.622 4.622 4.691 -0.069 RESID 233 (F): C 174.973 174.973 172.838 2.135 RESID 233 (F): CA 57.700 57.700 57.295 0.405 RESID 233 (F): CB 39.624 39.624 42.096 -2.472 RESID 233 (F): H 8.246 8.246 7.894 0.352 RESID 234 (I): N 123.474 123.474 119.816 3.658 RESID 234 (I): HA 4.104 4.104 4.416 -0.312 RESID 234 (I): C 174.487 174.487 175.085 -0.598 RESID 234 (I): CA 60.915 60.915 58.420 2.495 RESID 234 (I): CB 38.948 38.948 39.846 -0.898 RESID 234 (I): H 7.993 7.993 7.540 0.453 N HA C CA CB H RESID 72 (L): -1.971 -0.057 0.482 0.642 -0.721 0.297 RESID 73 (G): -3.770 ----- 0.240 -0.443 ----- -0.086 RESID 74 (S): -0.590 -0.136 0.439 1.262 -1.277 0.122 RESID 75 (E): -2.346 -0.040 0.344 -0.022 -0.265 0.038 RESID 76 (E): 0.185 -0.303 0.712 0.969 -0.858 -0.059 RESID 77 (V): 1.010 -0.128 0.294 -0.821 -0.384 -0.162 RESID 78 (F): 6.915 -0.824 1.087 -0.475 -0.417 0.207 RESID 79 (L): 6.883 0.178 -0.322 -0.814 -0.409 0.104 RESID 80 (K): -6.430 0.058 -1.198 1.761 -1.299 0.260 RESID 81 (F): -4.285 1.572 -0.199 -1.351 2.512 -0.816 RESID 82 (V): ----- 0.687 2.438 0.995 1.009 -0.590 RESID 83 (I): -1.717 0.630 0.057 0.836 0.945 0.755 RESID 84 (L): 3.156 0.486 -0.169 -0.261 1.433 2.021 RESID 85 (H): ----- 0.752 -0.560 -2.128 3.266 0.816 RESID 86 (A): 1.344 -0.213 4.662 1.857 -2.235 1.189 RESID 87 (E): 10.155 0.038 2.961 2.282 -0.275 1.258 RESID 88 (D): -0.689 0.161 -0.751 0.550 -0.332 0.870 RESID 89 (D): 1.718 0.676 -0.296 0.939 2.376 0.189 RESID 90 (T): 3.420 0.090 -0.808 3.289 0.436 -0.265 RESID 91 (D): -0.884 -0.110 1.399 1.423 -1.118 0.221 RESID 92 (E): 3.124 0.480 -0.288 -1.164 0.244 -0.315 RESID 93 (A): -0.322 -0.421 0.032 0.656 -0.876 0.674 RESID 94 (L): -1.682 -0.185 0.226 -0.085 0.834 0.887 RESID 95 (R): 0.743 0.032 1.293 0.765 -0.444 -0.622 RESID 96 (V): 1.600 -0.302 -1.037 0.557 -0.029 0.630 RESID 97 (Q): 2.083 -0.223 -0.537 1.151 0.014 0.709 RESID 98 (N): -2.338 -0.038 -1.742 0.286 -1.110 0.222 RESID 99 (L): 1.690 0.129 0.873 0.640 1.111 0.389 RESID 100 (L): -1.726 -0.495 0.759 0.435 -0.837 -0.668 RESID 101 (Q): -0.681 -0.243 2.547 3.474 2.540 0.598 RESID 102 (D): -1.858 -0.125 1.505 1.021 -2.210 1.124 RESID 103 (D): -1.289 0.368 0.823 0.171 -0.758 -0.347 RESID 104 (F): -3.348 -0.056 -0.242 0.163 -0.224 -0.177 RESID 105 (G): -0.653 ----- 0.107 2.295 ----- -1.224 RESID 106 (I): 0.725 -0.347 -2.508 0.060 1.165 0.186 RESID 107 (K): -1.770 -0.179 ----- 0.593 2.776 0.300 RESID 108 (P): ----- 0.262 -1.347 -0.228 2.237 ----- RESID 109 (G): 2.073 ----- -1.589 -0.905 ----- -0.152 RESID 110 (I): -8.418 0.233 1.326 0.524 0.989 -0.913 RESID 111 (I): -3.527 0.889 1.449 0.516 -0.956 0.319 RESID 112 (F): 1.529 -0.046 1.616 0.944 0.752 1.427 RESID 113 (A): ----- -0.228 ----- 0.916 0.914 1.219 RESID 114 (E): ----- -0.039 0.196 0.368 -0.375 -0.098 RESID 115 (M): -1.264 -0.199 -0.449 1.179 -1.221 0.004 RESID 116 (P): ----- 0.021 0.714 0.825 1.588 ----- RESID 117 (H): ----- 0.262 -1.003 -1.138 -0.260 0.394 RESID 118 (G): -1.191 ----- ----- -0.015 ----- 0.364 RESID 119 (R): -5.549 ----- ----- ----- ----- -0.156 RESID 120 (Q): ----- ----- ----- ----- 0.129 -0.293 RESID 121 (H): ----- -0.033 ----- 1.025 0.029 ----- RESID 122 (L): -3.195 0.161 ----- -1.064 0.110 -0.494 RESID 123 (Q): 3.890 ----- ----- ----- 1.512 -0.014 RESID 124 (N): ----- -0.753 ----- ----- ----- ----- RESID 125 (L): ----- -1.080 0.779 0.007 -1.643 ----- RESID 126 (D): -1.324 0.053 0.951 0.348 0.452 -0.443 RESID 127 (D): ----- 0.129 ----- -0.440 -0.956 ----- RESID 128 (A): ----- -0.304 ----- -0.505 -0.543 ----- RESID 129 (V): -0.754 1.228 ----- 0.311 2.195 -0.077 RESID 130 (N): ----- -0.791 ----- ----- 1.445 -0.483 RESID 131 (G): ----- ----- -1.606 0.256 ----- ----- RESID 132 (S): -5.082 -0.048 -1.327 -2.221 2.546 -0.371 RESID 133 (A): -2.921 0.222 2.329 0.690 -0.945 -1.650 RESID 134 (W): 0.314 0.815 3.113 1.743 0.609 0.238 RESID 135 (T): 9.474 -0.268 -0.018 0.892 -1.482 0.239 RESID 136 (I): 3.407 -0.275 -0.378 0.807 1.226 0.957 RESID 137 (L): -0.033 0.090 -2.003 -0.855 -0.501 0.324 RESID 138 (L): 0.582 0.333 -1.483 0.653 1.082 0.381 RESID 139 (L): -0.447 -0.651 -2.632 2.240 0.382 0.858 RESID 140 (T): -0.199 0.265 0.424 -0.900 0.852 -0.811 RESID 141 (E): -2.955 0.312 1.929 -0.995 -0.594 0.523 RESID 142 (N): 2.586 -0.096 0.174 1.107 -0.536 -0.086 RESID 143 (F): -4.746 -0.005 0.992 1.159 0.897 -0.361 RESID 144 (L): -1.465 -0.072 -1.436 -0.249 1.239 -0.718 RESID 145 (R): -1.411 0.068 -1.552 0.360 2.175 -0.041 RESID 146 (D): -5.791 0.399 -0.845 -1.140 2.113 0.349 RESID 147 (T): 1.728 0.764 0.192 -0.477 0.516 0.022 RESID 148 (W): -1.667 0.081 -1.243 -0.913 1.292 -0.076 RESID 149 (C): -6.361 0.187 -2.673 -3.847 -0.348 -0.281 RESID 150 (N): -1.395 1.003 -2.172 -2.601 2.996 -0.598 RESID 151 (F): 3.125 -0.497 ----- 2.466 0.044 -0.779 RESID 152 (Q): -8.695 -0.032 -2.098 -1.460 -0.846 -0.120 RESID 153 (F): 1.353 -0.063 -1.482 -1.303 -2.179 -0.994 RESID 154 (Y): 0.960 -0.165 -0.724 3.470 1.712 -0.924 RESID 155 (T): 2.350 -0.220 1.251 1.883 0.710 0.502 RESID 156 (S): 2.934 0.164 1.131 1.085 -0.335 1.056 RESID 157 (L): -0.903 -0.259 0.325 1.401 -0.426 -0.282 RESID 158 (M): -1.477 0.671 2.012 -1.755 ----- 0.844 RESID 159 (N): 3.067 0.103 0.686 0.036 -1.762 0.813 RESID 160 (S): -1.709 0.423 4.511 0.377 -0.190 0.065 RESID 161 (V): 3.129 -0.114 -0.544 1.333 0.434 1.243 RESID 162 (N): -3.926 0.002 -0.866 0.584 0.525 0.165 RESID 163 (R): -1.006 0.328 0.845 0.874 0.142 0.183 RESID 164 (Q): -2.703 0.803 -0.874 -2.591 1.300 1.138 RESID 165 (H): -0.959 -0.416 1.802 1.957 2.963 -0.334 RESID 166 (K): 4.487 -0.213 2.238 5.577 1.736 1.039 RESID 167 (Y): -5.127 0.866 -1.469 -0.704 3.562 1.372 RESID 168 (N): 15.539 0.587 1.493 0.199 2.218 0.482 RESID 169 (S): 3.275 -0.160 -0.206 0.879 -0.552 -0.620 RESID 170 (V): -0.223 0.363 1.076 -1.136 -0.566 -0.349 RESID 171 (I): -3.579 0.009 0.714 -1.492 -2.273 -0.227 RESID 172 (P): ----- -0.174 -1.133 0.324 0.870 ----- RESID 173 (M): -3.082 0.575 -1.076 -1.593 0.859 0.631 RESID 174 (R): 5.663 0.050 0.459 0.496 -2.101 0.045 RESID 175 (P): ----- 0.223 -0.588 -0.208 0.393 ----- RESID 176 (L): -3.617 -0.802 -0.599 2.166 2.381 -0.163 RESID 177 (N): -5.680 0.136 -2.168 -1.922 0.470 -1.190 RESID 178 (N): -0.547 -0.665 ----- 2.679 -1.295 1.180 RESID 179 (P): ----- 0.030 1.844 0.115 -0.698 ----- RESID 180 (L): -1.334 -0.453 -0.681 0.305 -0.959 -0.382 RESID 181 (P): ----- -0.299 1.057 1.132 0.110 ----- RESID 182 (R): 5.564 -0.190 3.191 1.741 0.457 0.618 RESID 183 (E): 0.303 0.058 -0.802 0.455 -0.619 1.530 RESID 184 (R): -0.845 -0.018 -1.833 -0.685 -0.392 -0.665 RESID 185 (T): 1.179 -0.476 -0.555 0.766 0.455 -0.149 RESID 186 (P): ----- -0.079 ----- 1.306 1.066 ----- RESID 187 (F): 7.357 -0.360 2.951 2.352 0.974 0.692 RESID 188 (A): -2.946 -0.449 -0.613 0.954 -0.867 1.429 RESID 189 (L): -10.085 0.372 -1.730 -4.008 0.242 -0.455 RESID 190 (Q): 2.893 -0.021 0.059 -0.303 -0.411 -0.892 RESID 191 (T): -1.216 -0.256 -0.848 -0.195 -1.363 -0.138 RESID 192 (I): -1.610 -0.093 -0.143 0.408 -1.298 -0.630 RESID 193 (N): 1.708 -0.132 -0.647 1.776 2.084 -0.243 RESID 194 (A): 0.662 0.306 1.265 -0.835 -0.058 -0.373 RESID 195 (L): -1.288 -0.017 0.304 -0.180 0.667 0.157 RESID 196 (E): 1.222 0.252 0.082 -1.109 -1.810 0.282 RESID 197 (E): 1.310 -1.597 -0.957 1.355 0.160 -0.504 RESID 198 (E): -3.916 -0.376 0.772 0.161 0.162 0.208 RESID 199 (S): -0.880 -0.183 1.773 1.331 -0.035 -0.139 RESID 200 (R): ----- 0.049 0.956 0.649 -0.427 ----- RESID 201 (G): -0.672 ----- 0.122 0.677 ----- 0.897 RESID 202 (F): -1.833 -0.158 -1.698 1.841 -0.579 -0.961 RESID 203 (P): ----- -0.017 0.374 0.963 -0.197 ----- RESID 204 (T): -3.417 0.112 -0.296 -2.251 0.456 -0.918 RESID 205 (Q): 2.594 -0.035 0.073 -0.072 -0.118 -0.241 RESID 206 (V): -1.466 0.084 -0.450 1.166 0.898 0.410 RESID 207 (E): -1.860 -0.054 1.093 0.109 0.018 -0.664 RESID 208 (R): -1.827 -0.099 -0.667 0.148 -0.111 0.224 RESID 209 (I): -1.396 0.090 1.018 -0.475 1.452 -0.314 RESID 210 (F): 1.027 0.246 2.459 2.974 0.322 0.646 RESID 211 (Q): 1.229 -0.262 1.689 1.220 -1.122 0.101 RESID 212 (E): 3.206 0.195 0.527 -0.765 0.163 0.297 RESID 213 (S): -1.115 -0.049 0.557 0.098 -1.083 0.448 RESID 214 (V): 4.093 -0.029 0.833 1.153 -0.321 -1.188 RESID 215 (Y): -0.957 -0.786 -0.629 2.449 -0.256 0.563 RESID 216 (K): -2.344 -0.010 0.942 0.301 0.677 0.586 RESID 217 (T): 1.034 0.090 0.220 -0.062 0.191 -0.136 RESID 218 (Q): 2.206 0.537 -0.689 -0.997 ----- 0.813 RESID 219 (Q): 0.472 -1.620 -0.709 -0.201 0.800 0.698 RESID 220 (T): -0.784 -0.336 -1.094 0.501 0.123 -0.188 RESID 221 (I): 0.907 -0.384 0.817 -0.424 0.318 -0.996 RESID 222 (W): 3.018 -1.293 0.411 1.579 -3.241 -0.113 RESID 223 (K): 0.077 -0.595 -0.033 0.501 0.517 0.087 RESID 224 (E): -1.191 -0.294 0.367 -0.104 -0.165 -0.407 RESID 225 (T): -4.038 -0.029 0.179 0.342 1.453 0.325 RESID 226 (R): 1.832 -0.073 -1.161 -2.112 -0.008 0.111 RESID 227 (N): -2.622 -0.080 -1.425 -1.558 -0.832 -0.080 RESID 228 (M): 0.702 0.363 -1.595 -2.388 0.723 0.216 RESID 229 (V): 3.010 -0.029 -1.842 -1.898 1.973 0.253 RESID 230 (Q): 3.233 0.104 ----- -1.456 0.545 0.725 RESID 231 (R): ----- -0.188 0.139 -0.756 ----- ----- RESID 232 (Q): 0.638 -0.250 1.478 0.779 -1.650 0.181 RESID 233 (F): 1.737 -0.069 2.135 0.405 -2.472 0.352 RESID 234 (I): 3.658 -0.312 -0.598 2.495 -0.898 0.453 DATA CS_STAT_INFO N RMS: 3.501 ppm Count: 140 Average Difference: 0.127 +/- 3.512 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 167 Average Difference: 0.019 +/- 0.515 ppm DATA CS_STAT_INFO C RMS: 1.369 ppm Count: 147 Average Difference: -0.128 +/- 1.368 ppm DATA CS_STAT_INFO CA RMS: 1.409 ppm Count: 159 Average Difference: -0.288 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 153 Average Difference: -0.178 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 147 Average Difference: -0.106 +/- 0.646 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.550 -0.082 RESID 71 (P): C 176.962 176.962 175.872 1.090 RESID 71 (P): CA 63.105 63.105 62.608 0.497 RESID 71 (P): CB 32.338 32.338 32.470 -0.132 RESID 72 (L): N 122.020 122.020 123.085 -1.065 RESID 72 (L): HA 4.351 4.351 4.396 -0.045 RESID 72 (L): C 177.920 177.920 177.283 0.637 RESID 72 (L): CA 55.418 55.418 54.927 0.491 RESID 72 (L): CB 42.186 42.186 42.408 -0.222 RESID 72 (L): H 8.595 8.595 8.320 0.275 RESID 73 (G): N 110.197 110.197 114.378 -4.181 RESID 73 (G): C 174.348 174.348 173.957 0.391 RESID 73 (G): CA 45.334 45.334 45.191 0.143 RESID 73 (G): H 8.542 8.542 8.771 -0.229 RESID 74 (S): N 115.475 115.475 114.754 0.721 RESID 74 (S): HA 4.450 4.450 4.591 -0.141 RESID 74 (S): C 174.565 174.565 174.332 0.233 RESID 74 (S): CA 58.570 58.570 57.127 1.443 RESID 74 (S): CB 63.898 63.898 64.990 -1.092 RESID 74 (S): H 8.229 8.229 8.168 0.061 RESID 75 (E): N 122.107 122.107 121.021 1.086 RESID 75 (E): HA 4.368 4.368 4.146 0.222 RESID 75 (E): C 176.281 176.281 174.845 1.436 RESID 75 (E): CA 56.552 56.552 57.806 -1.254 RESID 75 (E): CB 30.276 30.276 30.303 -0.027 RESID 75 (E): H 8.566 8.566 8.474 0.092 RESID 76 (E): N 122.031 122.031 123.066 -1.035 RESID 76 (E): HA 4.438 4.438 4.686 -0.248 RESID 76 (E): C 175.709 175.709 175.094 0.615 RESID 76 (E): CA 56.644 56.644 55.866 0.778 RESID 76 (E): CB 30.639 30.639 30.936 -0.298 RESID 76 (E): H 8.454 8.454 8.675 -0.221 RESID 77 (V): N 121.821 121.821 125.418 -3.597 RESID 77 (V): HA 4.201 4.201 4.575 -0.374 RESID 77 (V): C 173.726 173.726 174.460 -0.734 RESID 77 (V): CA 61.275 61.275 61.262 0.013 RESID 77 (V): CB 34.463 34.463 33.610 0.853 RESID 77 (V): H 8.307 8.307 8.546 -0.239 RESID 78 (F): N 127.881 127.881 122.273 5.608 RESID 78 (F): HA 3.830 3.830 4.596 -0.766 RESID 78 (F): C 175.289 175.289 174.927 0.362 RESID 78 (F): CA 55.571 55.571 57.288 -1.717 RESID 78 (F): CB 38.141 38.141 39.185 -1.044 RESID 78 (F): H 8.450 8.450 8.477 -0.027 RESID 79 (L): N 128.836 128.836 120.757 8.079 RESID 79 (L): HA 3.882 3.882 4.012 -0.130 RESID 79 (L): C 176.524 176.524 176.400 0.124 RESID 79 (L): CA 54.976 54.976 56.025 -1.049 RESID 79 (L): CB 42.313 42.313 42.816 -0.502 RESID 79 (L): H 7.563 7.563 7.556 0.007 RESID 80 (K): N 117.990 117.990 125.728 -7.738 RESID 80 (K): HA 4.242 4.242 4.267 -0.025 RESID 80 (K): C 175.996 175.996 176.147 -0.151 RESID 80 (K): CA 60.912 60.912 58.724 2.188 RESID 80 (K): CB 32.044 32.044 34.154 -2.111 RESID 80 (K): H 8.391 8.391 8.363 0.028 RESID 81 (F): N 106.529 106.529 112.719 -6.190 RESID 81 (F): HA 6.391 6.391 4.694 1.697 RESID 81 (F): C 172.583 172.583 172.808 -0.225 RESID 81 (F): CA 55.220 55.220 56.671 -1.451 RESID 81 (F): CB 42.967 42.967 40.855 2.112 RESID 81 (F): H 6.761 6.761 7.747 -0.986 RESID 82 (V): HA 4.995 4.995 4.664 0.331 RESID 82 (V): C 176.693 176.693 174.119 2.574 RESID 82 (V): CA 60.222 60.222 59.001 1.221 RESID 82 (V): CB 36.508 36.508 34.771 1.737 RESID 82 (V): H 7.792 7.792 7.969 -0.177 RESID 83 (I): N 124.817 124.817 124.198 0.619 RESID 83 (I): HA 4.943 4.943 4.187 0.756 RESID 83 (I): C 174.354 174.354 174.125 0.229 RESID 83 (I): CA 60.694 60.694 60.034 0.660 RESID 83 (I): CB 38.611 38.611 38.487 0.124 RESID 83 (I): H 9.025 9.025 7.695 1.330 RESID 84 (L): N 132.312 132.312 130.362 1.950 RESID 84 (L): HA 4.667 4.667 4.125 0.542 RESID 84 (L): C 175.232 175.232 175.147 0.085 RESID 84 (L): CA 55.291 55.291 55.241 0.050 RESID 84 (L): CB 42.706 42.706 40.842 1.864 RESID 84 (L): H 10.066 10.066 8.121 1.945 RESID 85 (H): HA 5.573 5.573 4.636 0.937 RESID 85 (H): C 172.642 172.642 173.199 -0.557 RESID 85 (H): CA 51.307 51.307 52.690 -1.383 RESID 85 (H): CB 34.598 34.598 31.464 3.134 RESID 85 (H): H 8.988 8.988 8.105 0.883 RESID 86 (A): N 123.524 123.524 121.902 1.622 RESID 86 (A): HA 4.543 4.543 4.736 -0.193 RESID 86 (A): C 181.404 181.404 176.616 4.788 RESID 86 (A): CA 51.443 51.443 49.456 1.987 RESID 86 (A): CB 18.995 18.995 21.076 -2.081 RESID 86 (A): H 9.436 9.436 7.906 1.530 RESID 87 (E): N 129.719 129.719 119.628 10.091 RESID 87 (E): HA 4.001 4.001 3.942 0.059 RESID 87 (E): C 179.956 179.956 176.144 3.812 RESID 87 (E): CA 61.029 61.029 58.672 2.357 RESID 87 (E): CB 29.373 29.373 29.395 -0.022 RESID 87 (E): H 9.922 9.922 8.819 1.103 RESID 88 (D): N 117.980 117.980 118.283 -0.303 RESID 88 (D): HA 4.695 4.695 4.559 0.136 RESID 88 (D): C 175.596 175.596 176.210 -0.614 RESID 88 (D): CA 56.427 56.427 55.927 0.500 RESID 88 (D): CB 40.671 40.671 41.225 -0.554 RESID 88 (D): H 9.212 9.212 8.511 0.701 RESID 89 (D): N 116.739 116.739 116.382 0.357 RESID 89 (D): HA 5.377 5.377 4.806 0.571 RESID 89 (D): C 175.723 175.723 176.701 -0.978 RESID 89 (D): CA 53.345 53.345 52.828 0.517 RESID 89 (D): CB 41.907 41.907 40.069 1.838 RESID 89 (D): H 7.794 7.794 7.484 0.310 RESID 90 (T): N 118.331 118.331 115.471 2.860 RESID 90 (T): HA 3.307 3.307 3.424 -0.117 RESID 90 (T): C 174.378 174.378 175.516 -1.138 RESID 90 (T): CA 68.635 68.635 66.302 2.333 RESID 90 (T): CB 69.205 69.205 68.656 0.548 RESID 90 (T): H 7.605 7.605 7.890 -0.285 RESID 91 (D): N 119.419 119.419 119.279 0.140 RESID 91 (D): HA 4.367 4.367 4.506 -0.139 RESID 91 (D): C 178.972 178.972 177.771 1.201 RESID 91 (D): CA 58.174 58.174 57.766 0.408 RESID 91 (D): CB 39.565 39.565 40.754 -1.189 RESID 91 (D): H 8.708 8.708 8.561 0.147 RESID 92 (E): N 124.598 124.598 121.178 3.420 RESID 92 (E): HA 4.626 4.626 4.175 0.451 RESID 92 (E): C 177.696 177.696 177.897 -0.201 RESID 92 (E): CA 57.870 57.870 58.836 -0.966 RESID 92 (E): CB 29.396 29.396 29.063 0.333 RESID 92 (E): H 7.833 7.833 7.988 -0.155 RESID 93 (A): N 121.509 121.509 121.837 -0.328 RESID 93 (A): HA 3.799 3.799 4.234 -0.435 RESID 93 (A): C 178.965 178.965 179.310 -0.345 RESID 93 (A): CA 55.630 55.630 54.763 0.867 RESID 93 (A): CB 17.944 17.944 18.625 -0.681 RESID 93 (A): H 8.407 8.407 7.943 0.464 RESID 94 (L): N 119.066 119.066 120.138 -1.072 RESID 94 (L): HA 4.017 4.017 4.366 -0.349 RESID 94 (L): C 178.508 178.508 178.113 0.395 RESID 94 (L): CA 57.768 57.768 57.562 0.206 RESID 94 (L): CB 42.130 42.130 41.504 0.626 RESID 94 (L): H 8.436 8.436 7.663 0.773 RESID 95 (R): N 120.555 120.555 119.904 0.651 RESID 95 (R): HA 3.992 3.992 3.995 -0.003 RESID 95 (R): C 180.277 180.277 178.707 1.570 RESID 95 (R): CA 60.067 60.067 58.595 1.472 RESID 95 (R): CB 29.175 29.175 29.164 0.011 RESID 95 (R): H 7.856 7.856 8.387 -0.531 RESID 96 (V): N 120.718 120.718 118.462 2.256 RESID 96 (V): HA 3.524 3.524 3.929 -0.405 RESID 96 (V): C 176.850 176.850 177.092 -0.242 RESID 96 (V): CA 66.850 66.850 65.593 1.257 RESID 96 (V): CB 31.434 31.434 31.709 -0.275 RESID 96 (V): H 8.248 8.248 7.809 0.439 RESID 97 (Q): N 121.635 121.635 119.833 1.802 RESID 97 (Q): HA 3.792 3.792 4.067 -0.275 RESID 97 (Q): C 177.862 177.862 178.518 -0.656 RESID 97 (Q): CA 60.233 60.233 58.982 1.251 RESID 97 (Q): CB 27.897 27.897 27.937 -0.040 RESID 97 (Q): H 8.973 8.973 8.000 0.973 RESID 98 (N): N 116.684 116.684 117.799 -1.115 RESID 98 (N): HA 4.526 4.526 4.645 -0.119 RESID 98 (N): C 176.429 176.429 177.165 -0.736 RESID 98 (N): CA 56.129 56.129 55.815 0.314 RESID 98 (N): CB 37.819 37.819 39.024 -1.205 RESID 98 (N): H 8.465 8.465 8.457 0.008 RESID 99 (L): N 122.785 122.785 119.485 3.300 RESID 99 (L): HA 4.342 4.342 4.400 -0.058 RESID 99 (L): C 179.296 179.296 177.868 1.428 RESID 99 (L): CA 58.282 58.282 57.112 1.170 RESID 99 (L): CB 43.059 43.059 42.352 0.707 RESID 99 (L): H 8.140 8.140 8.091 0.049 RESID 100 (L): N 117.443 117.443 120.798 -3.355 RESID 100 (L): HA 4.004 4.004 4.171 -0.167 RESID 100 (L): C 179.062 179.062 178.489 0.573 RESID 100 (L): CA 58.304 58.304 57.802 0.502 RESID 100 (L): CB 41.189 41.189 42.026 -0.838 RESID 100 (L): H 8.371 8.371 8.677 -0.306 RESID 101 (Q): N 114.953 114.953 116.014 -1.061 RESID 101 (Q): HA 4.187 4.187 4.239 -0.052 RESID 101 (Q): C 177.814 177.814 175.294 2.520 RESID 101 (Q): CA 59.512 59.512 56.319 3.193 RESID 101 (Q): CB 29.994 29.994 27.232 2.762 RESID 101 (Q): H 8.531 8.531 7.836 0.695 RESID 102 (D): N 117.937 117.937 120.499 -2.562 RESID 102 (D): HA 4.532 4.532 4.547 -0.015 RESID 102 (D): C 177.576 177.576 175.805 1.771 RESID 102 (D): CA 56.543 56.543 55.171 1.372 RESID 102 (D): CB 40.049 40.049 41.369 -1.320 RESID 102 (D): H 9.018 9.018 8.114 0.904 RESID 103 (D): N 118.802 118.802 120.029 -1.227 RESID 103 (D): HA 4.538 4.538 4.163 0.375 RESID 103 (D): C 178.115 178.115 177.553 0.562 RESID 103 (D): CA 56.612 56.612 56.523 0.089 RESID 103 (D): CB 39.856 39.856 40.718 -0.862 RESID 103 (D): H 7.950 7.950 8.287 -0.337 RESID 104 (F): N 112.778 112.778 117.160 -4.382 RESID 104 (F): HA 4.625 4.625 4.625 0.000 RESID 104 (F): C 176.336 176.336 176.670 -0.334 RESID 104 (F): CA 58.303 58.303 58.024 0.279 RESID 104 (F): CB 40.282 40.282 40.285 -0.003 RESID 104 (F): H 7.181 7.181 7.153 0.028 RESID 105 (G): N 108.053 108.053 108.248 -0.195 RESID 105 (G): C 174.593 174.593 174.137 0.456 RESID 105 (G): CA 47.237 47.237 44.865 2.372 RESID 105 (G): H 6.783 6.783 7.977 -1.194 RESID 106 (I): N 124.005 124.005 122.831 1.174 RESID 106 (I): HA 3.837 3.837 4.102 -0.265 RESID 106 (I): C 172.315 172.315 173.998 -1.683 RESID 106 (I): CA 60.252 60.252 59.882 0.370 RESID 106 (I): CB 36.494 36.494 34.978 1.516 RESID 106 (I): H 8.682 8.682 8.260 0.422 RESID 107 (K): N 121.927 121.927 125.217 -3.290 RESID 107 (K): HA 4.697 4.697 4.890 -0.193 RESID 107 (K): CA 53.101 53.101 52.424 0.677 RESID 107 (K): CB 35.257 35.257 32.573 2.684 RESID 107 (K): H 8.084 8.084 7.754 0.330 RESID 108 (P): HA 4.699 4.699 4.512 0.187 RESID 108 (P): C 174.803 174.803 176.148 -1.345 RESID 108 (P): CA 62.155 62.155 62.963 -0.808 RESID 108 (P): CB 34.658 34.658 32.639 2.019 RESID 109 (G): N 109.491 109.491 107.206 2.285 RESID 109 (G): C 171.469 171.469 172.748 -1.279 RESID 109 (G): CA 43.517 43.517 44.136 -0.619 RESID 109 (G): H 7.983 7.983 8.279 -0.296 RESID 110 (I): N 113.678 113.678 124.040 -10.362 RESID 110 (I): HA 4.804 4.804 4.439 0.365 RESID 110 (I): C 174.798 174.798 173.690 1.108 RESID 110 (I): CA 59.955 59.955 59.766 0.189 RESID 110 (I): CB 43.231 43.231 40.882 2.349 RESID 110 (I): H 7.176 7.176 8.255 -1.079 RESID 111 (I): N 115.809 115.809 121.833 -6.024 RESID 111 (I): HA 5.144 5.144 4.265 0.879 RESID 111 (I): C 177.098 177.098 175.789 1.309 RESID 111 (I): CA 60.036 60.036 59.714 0.322 RESID 111 (I): CB 38.631 38.631 39.564 -0.933 RESID 111 (I): H 8.371 8.371 7.936 0.435 RESID 112 (F): N 123.974 123.974 124.709 -0.735 RESID 112 (F): HA 4.223 4.223 3.996 0.227 RESID 112 (F): C 177.023 177.023 175.968 1.055 RESID 112 (F): CA 61.757 61.757 61.013 0.744 RESID 112 (F): CB 40.379 40.379 38.846 1.534 RESID 112 (F): H 9.410 9.410 8.123 1.287 RESID 113 (A): HA 4.164 4.164 4.206 -0.042 RESID 113 (A): CA 54.431 54.431 54.081 0.350 RESID 113 (A): CB 19.709 19.709 18.960 0.749 RESID 113 (A): H 9.707 9.707 8.170 1.537 RESID 114 (E): HA 4.380 4.380 4.181 0.199 RESID 114 (E): C 176.521 176.521 177.230 -0.709 RESID 114 (E): CA 55.915 55.915 56.856 -0.941 RESID 114 (E): CB 30.180 30.180 29.880 0.300 RESID 114 (E): H 7.804 7.804 7.717 0.087 RESID 115 (M): N 121.325 121.325 121.624 -0.299 RESID 115 (M): HA 4.303 4.303 4.229 0.074 RESID 115 (M): C 173.968 173.968 174.001 -0.033 RESID 115 (M): CA 55.062 55.062 54.005 1.057 RESID 115 (M): CB 31.976 31.976 32.692 -0.716 RESID 115 (M): H 7.514 7.514 7.625 -0.111 RESID 116 (P): HA 4.292 4.292 4.548 -0.256 RESID 116 (P): C 176.829 176.829 175.565 1.264 RESID 116 (P): CA 63.807 63.807 63.187 0.620 RESID 116 (P): CB 31.459 31.459 32.317 -0.858 RESID 117 (H): HA 4.680 4.680 4.586 0.094 RESID 117 (H): C 175.685 175.685 174.832 0.853 RESID 117 (H): CA 55.391 55.391 55.059 0.332 RESID 117 (H): CB 29.986 29.986 30.402 -0.416 RESID 117 (H): H 8.366 8.366 7.789 0.577 RESID 118 (G): N 108.899 108.899 110.973 -2.074 RESID 118 (G): CA 45.325 45.325 44.688 0.637 RESID 118 (G): H 8.450 8.450 8.512 -0.062 RESID 119 (R): N 118.493 118.493 121.244 -2.751 RESID 119 (R): H 8.340 8.340 7.926 0.414 RESID 120 (Q): CB 29.683 29.683 29.192 0.491 RESID 120 (Q): H 7.925 7.925 8.514 -0.589 RESID 121 (H): HA 4.523 4.523 4.392 0.131 RESID 121 (H): CA 56.604 56.604 57.384 -0.780 RESID 121 (H): CB 30.351 30.351 30.039 0.312 RESID 122 (L): N 121.248 121.248 124.463 -3.215 RESID 122 (L): HA 4.217 4.217 4.547 -0.330 RESID 122 (L): CA 55.093 55.093 53.359 1.734 RESID 122 (L): CB 41.911 41.911 43.931 -2.020 RESID 122 (L): H 7.991 7.991 7.721 0.270 RESID 123 (Q): N 120.331 120.331 118.346 1.985 RESID 123 (Q): CB 29.674 29.674 29.163 0.511 RESID 123 (Q): H 8.324 8.324 8.488 -0.164 RESID 124 (N): HA 3.904 3.904 4.721 -0.817 RESID 125 (L): HA 3.585 3.585 4.497 -0.912 RESID 125 (L): C 178.480 178.480 177.495 0.985 RESID 125 (L): CA 57.197 57.197 57.364 -0.167 RESID 125 (L): CB 40.425 40.425 41.773 -1.348 RESID 126 (D): N 118.356 118.356 118.723 -0.367 RESID 126 (D): HA 4.423 4.423 4.326 0.097 RESID 126 (D): C 179.291 179.291 177.839 1.452 RESID 126 (D): CA 57.729 57.729 57.146 0.583 RESID 126 (D): CB 40.101 40.101 39.965 0.136 RESID 126 (D): H 7.786 7.786 8.293 -0.507 RESID 127 (D): HA 4.535 4.535 4.345 0.190 RESID 127 (D): CA 56.882 56.882 57.106 -0.224 RESID 127 (D): CB 39.678 39.678 40.038 -0.360 RESID 128 (A): HA 3.996 3.996 4.167 -0.171 RESID 128 (A): CA 54.072 54.072 54.797 -0.725 RESID 128 (A): CB 18.621 18.621 18.779 -0.158 RESID 129 (V): N 113.952 113.952 114.777 -0.825 RESID 129 (V): HA 5.338 5.338 3.901 1.437 RESID 129 (V): CA 62.445 62.445 64.356 -1.911 RESID 129 (V): CB 33.008 33.008 31.442 1.565 RESID 129 (V): H 7.791 7.791 7.454 0.337 RESID 130 (N): HA 4.230 4.230 5.037 -0.807 RESID 130 (N): CB 41.594 41.594 39.742 1.851 RESID 130 (N): H 7.120 7.120 8.012 -0.892 RESID 131 (G): C 172.482 172.482 172.850 -0.368 RESID 131 (G): CA 45.545 45.545 45.276 0.269 RESID 132 (S): N 111.392 111.392 112.961 -1.569 RESID 132 (S): HA 4.401 4.401 4.379 0.022 RESID 132 (S): C 172.693 172.693 172.955 -0.262 RESID 132 (S): CA 55.450 55.450 57.392 -1.942 RESID 132 (S): CB 66.854 66.854 65.388 1.466 RESID 132 (S): H 7.189 7.189 7.325 -0.136 RESID 133 (A): N 121.359 121.359 124.076 -2.717 RESID 133 (A): HA 4.435 4.435 4.180 0.255 RESID 133 (A): C 177.717 177.717 175.805 1.912 RESID 133 (A): CA 53.160 53.160 52.042 1.117 RESID 133 (A): CB 18.578 18.578 20.119 -1.541 RESID 133 (A): H 6.930 6.930 8.679 -1.749 RESID 134 (W): N 114.958 114.958 115.351 -0.393 RESID 134 (W): HA 5.855 5.855 5.183 0.672 RESID 134 (W): C 177.146 177.146 174.586 2.560 RESID 134 (W): CA 58.416 58.416 56.651 1.765 RESID 134 (W): CB 32.868 32.868 32.526 0.342 RESID 134 (W): H 7.872 7.872 7.479 0.393 RESID 135 (T): N 121.820 121.820 111.648 10.172 RESID 135 (T): HA 5.278 5.278 5.188 0.090 RESID 135 (T): C 173.684 173.684 173.531 0.153 RESID 135 (T): CA 62.154 62.154 60.642 1.512 RESID 135 (T): CB 69.761 69.761 71.415 -1.654 RESID 135 (T): H 8.979 8.979 9.196 -0.217 RESID 136 (I): N 128.878 128.878 126.406 2.472 RESID 136 (I): HA 4.946 4.946 5.110 -0.164 RESID 136 (I): C 175.262 175.262 174.945 0.317 RESID 136 (I): CA 59.626 59.626 60.515 -0.889 RESID 136 (I): CB 39.775 39.775 39.785 -0.010 RESID 136 (I): H 9.521 9.521 8.063 1.458 RESID 137 (L): N 126.554 126.554 126.588 -0.034 RESID 137 (L): HA 4.786 4.786 4.790 -0.004 RESID 137 (L): C 173.786 173.786 176.046 -2.260 RESID 137 (L): CA 52.498 52.498 53.285 -0.786 RESID 137 (L): CB 41.216 41.216 43.368 -2.152 RESID 137 (L): H 8.539 8.539 8.389 0.150 RESID 138 (L): N 126.236 126.236 125.129 1.107 RESID 138 (L): HA 4.312 4.312 4.301 0.011 RESID 138 (L): C 173.751 173.751 176.601 -2.850 RESID 138 (L): CA 54.761 54.761 54.324 0.437 RESID 138 (L): CB 41.669 41.669 40.551 1.118 RESID 138 (L): H 7.954 7.954 7.779 0.175 RESID 139 (L): N 126.937 126.937 129.374 -2.437 RESID 139 (L): HA 3.632 3.632 4.385 -0.753 RESID 139 (L): C 173.927 173.927 176.399 -2.472 RESID 139 (L): CA 56.748 56.748 55.106 1.642 RESID 139 (L): CB 40.962 40.962 40.787 0.175 RESID 139 (L): H 8.737 8.737 8.902 -0.165 RESID 140 (T): N 116.658 116.658 117.755 -1.097 RESID 140 (T): HA 4.846 4.846 4.695 0.151 RESID 140 (T): C 175.516 175.516 174.866 0.650 RESID 140 (T): CA 59.850 59.850 60.227 -0.377 RESID 140 (T): CB 73.512 73.512 72.157 1.355 RESID 140 (T): H 7.223 7.223 7.751 -0.528 RESID 141 (E): N 120.916 120.916 125.968 -5.052 RESID 141 (E): HA 4.151 4.151 3.830 0.321 RESID 141 (E): C 179.685 179.685 177.644 2.041 RESID 141 (E): CA 60.026 60.026 60.391 -0.365 RESID 141 (E): CB 28.761 28.761 29.013 -0.252 RESID 141 (E): H 9.694 9.694 9.044 0.650 RESID 142 (N): N 118.393 118.393 117.024 1.369 RESID 142 (N): HA 4.463 4.463 4.496 -0.033 RESID 142 (N): C 176.654 176.654 176.934 -0.280 RESID 142 (N): CA 56.306 56.306 55.230 1.076 RESID 142 (N): CB 37.416 37.416 37.693 -0.277 RESID 142 (N): H 8.390 8.390 8.483 -0.093 RESID 143 (F): N 116.911 116.911 120.296 -3.385 RESID 143 (F): HA 4.300 4.300 4.599 -0.299 RESID 143 (F): C 177.764 177.764 176.587 1.177 RESID 143 (F): CA 61.410 61.410 59.588 1.822 RESID 143 (F): CB 39.996 39.996 39.254 0.742 RESID 143 (F): H 7.857 7.857 7.991 -0.134 RESID 144 (L): N 120.359 120.359 122.902 -2.543 RESID 144 (L): HA 4.113 4.113 4.034 0.079 RESID 144 (L): C 177.076 177.076 178.661 -1.585 RESID 144 (L): CA 57.663 57.663 57.989 -0.326 RESID 144 (L): CB 42.413 42.413 41.036 1.377 RESID 144 (L): H 8.054 8.054 8.692 -0.638 RESID 145 (R): N 116.602 116.602 117.616 -1.014 RESID 145 (R): HA 4.091 4.091 4.028 0.063 RESID 145 (R): C 177.311 177.311 178.899 -1.588 RESID 145 (R): CA 58.679 58.679 58.359 0.320 RESID 145 (R): CB 31.253 31.253 29.032 2.221 RESID 145 (R): H 7.801 7.801 7.747 0.054 RESID 146 (D): N 113.741 113.741 120.037 -6.296 RESID 146 (D): HA 4.869 4.869 4.601 0.268 RESID 146 (D): C 177.071 177.071 178.051 -0.980 RESID 146 (D): CA 55.630 55.630 56.694 -1.063 RESID 146 (D): CB 42.599 42.599 40.692 1.907 RESID 146 (D): H 8.356 8.356 7.586 0.770 RESID 147 (T): N 116.904 116.904 113.746 3.158 RESID 147 (T): HA 4.337 4.337 3.425 0.912 RESID 147 (T): C 176.428 176.428 175.835 0.593 RESID 147 (T): CA 65.465 65.465 65.940 -0.475 RESID 147 (T): CB 68.835 68.835 68.022 0.813 RESID 147 (T): H 7.740 7.740 7.801 -0.061 RESID 148 (W): N 120.338 120.338 122.395 -2.057 RESID 148 (W): HA 3.825 3.825 3.895 -0.070 RESID 148 (W): C 176.661 176.661 178.342 -1.681 RESID 148 (W): CA 58.972 58.972 59.822 -0.850 RESID 148 (W): CB 30.748 30.748 29.400 1.348 RESID 148 (W): H 8.245 8.245 8.330 -0.085 RESID 149 (C): N 111.177 111.177 116.602 -5.425 RESID 149 (C): HA 4.127 4.127 3.897 0.230 RESID 149 (C): C 174.065 174.065 176.942 -2.877 RESID 149 (C): CA 58.482 58.482 62.971 -4.489 RESID 149 (C): CB 26.987 26.987 27.938 -0.951 RESID 149 (C): H 7.045 7.045 7.551 -0.506 RESID 150 (N): N 118.034 118.034 117.818 0.216 RESID 150 (N): HA 5.218 5.218 4.823 0.395 RESID 150 (N): C 175.839 175.839 177.292 -1.453 RESID 150 (N): CA 53.355 53.355 56.062 -2.707 RESID 150 (N): CB 40.393 40.393 38.249 2.144 RESID 150 (N): H 7.589 7.589 8.222 -0.633 RESID 151 (F): N 122.427 122.427 116.017 6.410 RESID 151 (F): HA 3.886 3.886 4.698 -0.812 RESID 151 (F): CA 61.683 61.683 56.332 5.351 RESID 151 (F): CB 37.439 37.439 37.721 -0.282 RESID 151 (F): H 7.857 7.857 8.270 -0.413 RESID 152 (Q): N 109.068 109.068 119.904 -10.836 RESID 152 (Q): HA 3.904 3.904 4.008 -0.104 RESID 152 (Q): C 175.732 175.732 177.615 -1.883 RESID 152 (Q): CA 57.067 57.067 58.309 -1.242 RESID 152 (Q): CB 27.431 27.431 28.642 -1.210 RESID 152 (Q): H 7.641 7.641 7.562 0.079 RESID 153 (F): N 117.576 117.576 115.802 1.774 RESID 153 (F): HA 4.410 4.410 4.678 -0.268 RESID 153 (F): C 174.659 174.659 174.942 -0.283 RESID 153 (F): CA 57.631 57.631 57.636 -0.005 RESID 153 (F): CB 38.362 38.362 40.096 -1.734 RESID 153 (F): H 6.917 6.917 7.493 -0.576 RESID 154 (Y): N 120.952 120.952 121.143 -0.191 RESID 154 (Y): HA 4.734 4.734 4.639 0.095 RESID 154 (Y): C 175.226 175.226 175.032 0.194 RESID 154 (Y): CA 58.430 58.430 55.893 2.537 RESID 154 (Y): CB 38.287 38.287 38.715 -0.428 RESID 154 (Y): H 7.742 7.742 6.962 0.780 RESID 155 (T): N 119.999 119.999 122.057 -2.058 RESID 155 (T): HA 3.791 3.791 4.065 -0.274 RESID 155 (T): C 176.811 176.811 175.152 1.659 RESID 155 (T): CA 66.374 66.374 62.581 3.793 RESID 155 (T): CB 69.285 69.285 68.517 0.768 RESID 155 (T): H 8.908 8.908 8.453 0.455 RESID 156 (S): N 119.594 119.594 115.818 3.776 RESID 156 (S): HA 4.382 4.382 4.051 0.331 RESID 156 (S): C 176.859 176.859 175.248 1.611 RESID 156 (S): CA 62.313 62.313 60.461 1.852 RESID 156 (S): CB 62.501 62.501 62.523 -0.022 RESID 156 (S): H 9.186 9.186 7.497 1.689 RESID 157 (L): N 122.924 122.924 119.867 3.057 RESID 157 (L): HA 3.933 3.933 4.109 -0.176 RESID 157 (L): C 178.537 178.537 177.450 1.087 RESID 157 (L): CA 58.194 58.194 55.918 2.276 RESID 157 (L): CB 41.231 41.231 41.788 -0.557 RESID 157 (L): H 7.734 7.734 7.116 0.618 RESID 158 (M): N 116.451 116.451 116.453 -0.002 RESID 158 (M): HA 4.510 4.510 3.886 0.624 RESID 158 (M): C 179.292 179.292 177.716 1.576 RESID 158 (M): CA 56.193 56.193 57.376 -1.183 RESID 158 (M): H 8.366 8.366 7.279 1.087 RESID 159 (N): N 118.316 118.316 115.399 2.917 RESID 159 (N): HA 4.569 4.569 4.491 0.078 RESID 159 (N): C 177.766 177.766 176.081 1.685 RESID 159 (N): CA 56.009 56.009 54.939 1.070 RESID 159 (N): CB 36.843 36.843 38.935 -2.092 RESID 159 (N): H 8.534 8.534 7.593 0.941 RESID 160 (S): N 115.660 115.660 115.928 -0.268 RESID 160 (S): HA 4.580 4.580 4.229 0.351 RESID 160 (S): C 180.435 180.435 176.648 3.787 RESID 160 (S): CA 61.615 61.615 61.215 0.400 RESID 160 (S): CB 62.656 62.656 63.511 -0.855 RESID 160 (S): H 8.154 8.154 7.536 0.618 RESID 161 (V): N 125.026 125.026 119.355 5.671 RESID 161 (V): HA 3.579 3.579 3.788 -0.209 RESID 161 (V): C 176.113 176.113 177.171 -1.058 RESID 161 (V): CA 67.327 67.327 65.023 2.304 RESID 161 (V): CB 31.640 31.640 30.979 0.661 RESID 161 (V): H 8.861 8.861 7.547 1.314 RESID 162 (N): N 114.341 114.341 117.881 -3.540 RESID 162 (N): HA 4.817 4.817 4.584 0.233 RESID 162 (N): C 174.019 174.019 175.343 -1.324 RESID 162 (N): CA 53.401 53.401 53.547 -0.146 RESID 162 (N): CB 38.448 38.448 38.605 -0.157 RESID 162 (N): H 8.116 8.116 7.593 0.523 RESID 163 (R): N 115.305 115.305 116.871 -1.566 RESID 163 (R): HA 4.288 4.288 3.969 0.319 RESID 163 (R): C 176.343 176.343 175.456 0.887 RESID 163 (R): CA 57.698 57.698 56.929 0.769 RESID 163 (R): CB 27.739 27.739 26.623 1.116 RESID 163 (R): H 8.291 8.291 8.242 0.049 RESID 164 (Q): N 114.381 114.381 118.706 -4.325 RESID 164 (Q): HA 4.614 4.614 4.386 0.228 RESID 164 (Q): C 175.660 175.660 176.798 -1.138 RESID 164 (Q): CA 54.464 54.464 55.975 -1.511 RESID 164 (Q): CB 30.278 30.278 29.336 0.942 RESID 164 (Q): H 8.823 8.823 8.186 0.637 RESID 165 (H): N 123.565 123.565 117.726 5.839 RESID 165 (H): HA 4.237 4.237 4.750 -0.513 RESID 165 (H): C 176.474 176.474 174.079 2.395 RESID 165 (H): CA 57.096 57.096 55.825 1.271 RESID 165 (H): CB 31.549 31.549 29.266 2.283 RESID 165 (H): H 8.008 8.008 8.689 -0.681 RESID 166 (K): N 126.909 126.909 120.308 6.601 RESID 166 (K): HA 4.000 4.000 4.489 -0.489 RESID 166 (K): C 177.153 177.153 176.884 0.269 RESID 166 (K): CA 59.046 59.046 53.647 5.399 RESID 166 (K): CB 33.665 33.665 33.748 -0.083 RESID 166 (K): H 8.320 8.320 7.722 0.598 RESID 167 (Y): N 113.200 113.200 118.822 -5.622 RESID 167 (Y): HA 5.097 5.097 4.166 0.931 RESID 167 (Y): C 172.019 172.019 175.704 -3.685 RESID 167 (Y): CA 57.352 57.352 60.192 -2.840 RESID 167 (Y): CB 39.241 39.241 38.221 1.020 RESID 167 (Y): H 9.807 9.807 8.648 1.159 RESID 168 (N): N 125.160 125.160 115.704 9.456 RESID 168 (N): HA 5.260 5.260 4.893 0.367 RESID 168 (N): C 174.604 174.604 174.575 0.029 RESID 168 (N): CA 52.756 52.756 52.065 0.691 RESID 168 (N): CB 43.056 43.056 38.933 4.123 RESID 168 (N): H 7.910 7.910 6.692 1.218 RESID 169 (S): N 117.630 117.630 115.906 1.724 RESID 169 (S): HA 4.913 4.913 4.594 0.319 RESID 169 (S): C 173.136 173.136 173.735 -0.599 RESID 169 (S): CA 57.629 57.629 56.631 0.998 RESID 169 (S): CB 65.921 65.921 64.842 1.079 RESID 169 (S): H 7.778 7.778 8.286 -0.508 RESID 170 (V): N 120.328 120.328 127.809 -7.481 RESID 170 (V): HA 5.092 5.092 4.786 0.306 RESID 170 (V): C 175.461 175.461 175.346 0.115 RESID 170 (V): CA 60.171 60.171 61.585 -1.414 RESID 170 (V): CB 33.668 33.668 33.248 0.420 RESID 170 (V): H 8.203 8.203 8.504 -0.301 RESID 171 (I): N 123.237 123.237 126.805 -3.568 RESID 171 (I): HA 4.711 4.711 4.643 0.068 RESID 171 (I): C 174.028 174.028 173.185 0.843 RESID 171 (I): CA 56.099 56.099 57.751 -1.652 RESID 171 (I): CB 40.482 40.482 42.835 -2.353 RESID 171 (I): H 9.012 9.012 9.315 -0.303 RESID 172 (P): HA 4.595 4.595 4.776 -0.181 RESID 172 (P): C 174.587 174.587 176.083 -1.496 RESID 172 (P): CA 62.498 62.498 62.292 0.206 RESID 172 (P): CB 32.485 32.485 31.374 1.111 RESID 173 (M): N 123.316 123.316 126.173 -2.857 RESID 173 (M): HA 5.487 5.487 4.894 0.593 RESID 173 (M): C 173.766 173.766 174.885 -1.119 RESID 173 (M): CA 53.912 53.912 55.234 -1.322 RESID 173 (M): CB 36.600 36.600 35.724 0.876 RESID 173 (M): H 9.082 9.082 8.205 0.877 RESID 174 (R): N 127.500 127.500 122.365 5.135 RESID 174 (R): HA 5.000 5.000 4.948 0.052 RESID 174 (R): C 173.940 173.940 173.696 0.244 RESID 174 (R): CA 52.954 52.954 52.496 0.458 RESID 174 (R): CB 30.546 30.546 32.103 -1.557 RESID 174 (R): H 8.822 8.822 8.511 0.311 RESID 175 (P): HA 4.744 4.744 4.506 0.238 RESID 175 (P): C 175.505 175.505 176.542 -1.037 RESID 175 (P): CA 61.837 61.837 62.301 -0.464 RESID 175 (P): CB 33.332 33.332 32.528 0.804 RESID 176 (L): N 115.861 115.861 119.587 -3.726 RESID 176 (L): HA 3.674 3.674 4.441 -0.767 RESID 176 (L): C 177.418 177.418 178.042 -0.624 RESID 176 (L): CA 57.282 57.282 55.933 1.349 RESID 176 (L): CB 43.799 43.799 41.021 2.778 RESID 176 (L): H 8.092 8.092 8.512 -0.420 RESID 177 (N): N 110.979 110.979 118.003 -7.024 RESID 177 (N): HA 4.731 4.731 4.517 0.214 RESID 177 (N): C 173.079 173.079 174.877 -1.798 RESID 177 (N): CA 52.423 52.423 54.593 -2.170 RESID 177 (N): CB 39.418 39.418 38.476 0.942 RESID 177 (N): H 7.181 7.181 8.355 -1.174 RESID 178 (N): N 117.997 117.997 117.820 0.177 RESID 178 (N): HA 4.367 4.367 5.045 -0.678 RESID 178 (N): CA 53.426 53.426 51.142 2.284 RESID 178 (N): CB 38.787 38.787 40.103 -1.316 RESID 178 (N): H 9.052 9.052 8.062 0.990 RESID 179 (P): HA 4.430 4.430 4.401 0.029 RESID 179 (P): C 177.073 177.073 175.576 1.497 RESID 179 (P): CA 62.810 62.810 62.664 0.146 RESID 179 (P): CB 31.286 31.286 31.901 -0.615 RESID 180 (L): N 123.894 123.894 125.798 -1.904 RESID 180 (L): HA 4.309 4.309 4.826 -0.517 RESID 180 (L): C 174.352 174.352 174.636 -0.284 RESID 180 (L): CA 51.976 51.976 51.622 0.354 RESID 180 (L): CB 43.561 43.561 44.354 -0.793 RESID 180 (L): H 7.873 7.873 8.235 -0.362 RESID 181 (P): HA 4.406 4.406 4.691 -0.285 RESID 181 (P): C 178.584 178.584 177.556 1.028 RESID 181 (P): CA 63.248 63.248 62.130 1.118 RESID 181 (P): CB 32.570 32.570 32.448 0.122 RESID 182 (R): N 126.222 126.222 119.835 6.387 RESID 182 (R): HA 3.709 3.709 3.932 -0.223 RESID 182 (R): C 179.685 179.685 176.597 3.088 RESID 182 (R): CA 60.639 60.639 58.734 1.905 RESID 182 (R): CB 29.946 29.946 29.581 0.365 RESID 182 (R): H 9.236 9.236 8.576 0.660 RESID 183 (E): N 117.101 117.101 117.486 -0.385 RESID 183 (E): HA 4.152 4.152 4.090 0.062 RESID 183 (E): C 176.838 176.838 177.541 -0.703 RESID 183 (E): CA 58.799 58.799 58.529 0.270 RESID 183 (E): CB 28.263 28.263 28.799 -0.536 RESID 183 (E): H 9.859 9.859 8.364 1.495 RESID 184 (R): N 117.188 117.188 117.167 0.021 RESID 184 (R): HA 4.338 4.338 4.460 -0.122 RESID 184 (R): C 175.299 175.299 177.159 -1.860 RESID 184 (R): CA 55.164 55.164 55.470 -0.306 RESID 184 (R): CB 30.712 30.712 31.218 -0.506 RESID 184 (R): H 7.453 7.453 7.764 -0.311 RESID 185 (T): N 118.284 118.284 118.216 0.068 RESID 185 (T): HA 3.847 3.847 4.367 -0.520 RESID 185 (T): C 172.217 172.217 172.874 -0.657 RESID 185 (T): CA 62.037 62.037 61.340 0.697 RESID 185 (T): CB 69.518 69.518 68.953 0.565 RESID 185 (T): H 7.395 7.395 7.290 0.105 RESID 186 (P): HA 4.127 4.127 4.323 -0.196 RESID 186 (P): CA 62.876 62.876 61.696 1.180 RESID 186 (P): CB 32.646 32.646 31.702 0.944 RESID 187 (F): N 125.626 125.626 115.971 9.655 RESID 187 (F): HA 4.051 4.051 4.570 -0.519 RESID 187 (F): C 178.110 178.110 175.652 2.458 RESID 187 (F): CA 62.064 62.064 59.847 2.217 RESID 187 (F): CB 38.873 38.873 37.717 1.156 RESID 187 (F): H 8.787 8.787 8.169 0.618 RESID 188 (A): N 118.568 118.568 122.597 -4.029 RESID 188 (A): HA 4.076 4.076 4.425 -0.349 RESID 188 (A): C 178.312 178.312 179.648 -1.336 RESID 188 (A): CA 54.355 54.355 53.916 0.439 RESID 188 (A): CB 18.958 18.958 18.946 0.012 RESID 188 (A): H 9.102 9.102 7.763 1.339 RESID 189 (L): N 109.912 109.912 120.544 -10.632 RESID 189 (L): HA 4.397 4.397 4.009 0.388 RESID 189 (L): C 177.467 177.467 178.738 -1.271 RESID 189 (L): CA 53.435 53.435 57.479 -4.044 RESID 189 (L): CB 41.928 41.928 41.634 0.294 RESID 189 (L): H 7.448 7.448 7.968 -0.520 RESID 190 (Q): N 118.822 118.822 116.960 1.862 RESID 190 (Q): HA 4.063 4.063 4.156 -0.093 RESID 190 (Q): C 176.574 176.574 176.539 0.035 RESID 190 (Q): CA 57.898 57.898 58.110 -0.212 RESID 190 (Q): CB 28.201 28.201 28.689 -0.488 RESID 190 (Q): H 7.589 7.589 8.181 -0.592 RESID 191 (T): N 107.881 107.881 110.918 -3.037 RESID 191 (T): HA 4.267 4.267 4.548 -0.281 RESID 191 (T): C 173.935 173.935 174.133 -0.198 RESID 191 (T): CA 61.435 61.435 61.698 -0.263 RESID 191 (T): CB 68.910 68.910 70.373 -1.463 RESID 191 (T): H 7.378 7.378 7.576 -0.198 RESID 192 (I): N 120.903 120.903 122.386 -1.483 RESID 192 (I): HA 4.156 4.156 4.230 -0.074 RESID 192 (I): C 175.244 175.244 174.888 0.356 RESID 192 (I): CA 60.808 60.808 60.280 0.528 RESID 192 (I): CB 39.705 39.705 41.538 -1.833 RESID 192 (I): H 7.247 7.247 7.886 -0.639 RESID 193 (N): N 123.645 123.645 123.133 0.512 RESID 193 (N): HA 4.434 4.434 4.565 -0.131 RESID 193 (N): C 173.775 173.775 174.734 -0.959 RESID 193 (N): CA 54.222 54.222 53.440 0.782 RESID 193 (N): CB 38.172 38.172 36.710 1.462 RESID 193 (N): H 8.491 8.491 8.764 -0.273 RESID 194 (A): N 123.573 123.573 123.007 0.566 RESID 194 (A): HA 4.610 4.610 4.318 0.292 RESID 194 (A): C 177.967 177.967 176.361 1.606 RESID 194 (A): CA 50.876 50.876 51.774 -0.898 RESID 194 (A): CB 20.142 20.142 20.200 -0.058 RESID 194 (A): H 8.028 8.028 8.317 -0.289 RESID 195 (L): N 120.688 120.688 120.688 0.000 RESID 195 (L): HA 4.538 4.538 4.652 -0.114 RESID 195 (L): C 175.857 175.857 175.537 0.320 RESID 195 (L): CA 53.843 53.843 53.840 0.003 RESID 195 (L): CB 44.325 44.325 44.840 -0.515 RESID 195 (L): H 8.592 8.592 8.164 0.428 RESID 196 (E): N 125.671 125.671 121.429 4.242 RESID 196 (E): HA 4.751 4.751 4.746 0.005 RESID 196 (E): C 175.517 175.517 175.879 -0.362 RESID 196 (E): CA 54.873 54.873 55.389 -0.516 RESID 196 (E): CB 30.224 30.224 33.975 -3.751 RESID 196 (E): H 9.179 9.179 8.625 0.554 RESID 197 (E): N 126.907 126.907 122.366 4.541 RESID 197 (E): HA 2.522 2.522 4.438 -1.916 RESID 197 (E): C 175.709 175.709 176.912 -1.203 RESID 197 (E): CA 58.585 58.585 57.605 0.980 RESID 197 (E): CB 30.408 30.408 30.640 -0.232 RESID 197 (E): H 7.843 7.843 9.013 -1.170 RESID 198 (E): N 113.112 113.112 118.480 -5.368 RESID 198 (E): HA 3.993 3.993 4.232 -0.239 RESID 198 (E): C 176.498 176.498 176.552 -0.054 RESID 198 (E): CA 56.136 56.136 57.406 -1.270 RESID 198 (E): CB 29.577 29.577 29.444 0.133 RESID 198 (E): H 8.501 8.501 8.044 0.457 RESID 199 (S): N 114.023 114.023 114.155 -0.132 RESID 199 (S): HA 4.401 4.401 4.539 -0.138 RESID 199 (S): C 177.207 177.207 175.168 2.039 RESID 199 (S): CA 57.608 57.608 56.640 0.968 RESID 199 (S): CB 64.481 64.481 64.535 -0.054 RESID 199 (S): H 7.582 7.582 7.577 0.005 RESID 200 (R): HA 4.259 4.259 4.313 -0.054 RESID 200 (R): C 177.821 177.821 177.091 0.730 RESID 200 (R): CA 58.348 58.348 57.868 0.480 RESID 200 (R): CB 29.678 29.678 30.316 -0.638 RESID 201 (G): N 105.077 105.077 106.570 -1.493 RESID 201 (G): C 174.646 174.646 174.482 0.164 RESID 201 (G): CA 44.950 44.950 44.439 0.511 RESID 201 (G): H 8.590 8.590 7.782 0.808 RESID 202 (F): N 122.148 122.148 123.388 -1.240 RESID 202 (F): HA 4.500 4.500 4.711 -0.211 RESID 202 (F): C 172.781 172.781 174.445 -1.664 RESID 202 (F): CA 62.397 62.397 60.844 1.553 RESID 202 (F): CB 36.737 36.737 37.605 -0.868 RESID 202 (F): H 7.728 7.728 7.779 -0.051 RESID 203 (P): HA 3.841 3.841 3.560 0.281 RESID 203 (P): C 178.972 178.972 178.528 0.444 RESID 203 (P): CA 66.509 66.509 65.330 1.179 RESID 203 (P): CB 30.921 30.921 30.842 0.079 RESID 204 (T): N 111.604 111.604 114.974 -3.370 RESID 204 (T): HA 4.007 4.007 3.769 0.238 RESID 204 (T): C 176.296 176.296 176.411 -0.115 RESID 204 (T): CA 65.322 65.322 67.814 -2.492 RESID 204 (T): CB 68.767 68.767 68.381 0.386 RESID 204 (T): H 7.187 7.187 8.098 -0.911 RESID 205 (Q): N 122.378 122.378 119.610 2.768 RESID 205 (Q): HA 3.872 3.872 3.869 0.003 RESID 205 (Q): C 178.210 178.210 178.116 0.094 RESID 205 (Q): CA 58.788 58.788 58.896 -0.108 RESID 205 (Q): CB 28.369 28.369 28.531 -0.162 RESID 205 (Q): H 7.980 7.980 7.635 0.345 RESID 206 (V): N 118.057 118.057 119.303 -1.246 RESID 206 (V): HA 3.007 3.007 2.726 0.281 RESID 206 (V): C 177.447 177.447 178.035 -0.588 RESID 206 (V): CA 66.858 66.858 65.513 1.345 RESID 206 (V): CB 31.341 31.341 30.715 0.626 RESID 206 (V): H 7.762 7.762 7.401 0.361 RESID 207 (E): N 116.714 116.714 119.104 -2.390 RESID 207 (E): HA 3.834 3.834 3.781 0.053 RESID 207 (E): C 178.298 178.298 177.372 0.926 RESID 207 (E): CA 58.871 58.871 58.760 0.112 RESID 207 (E): CB 29.666 29.666 29.557 0.109 RESID 207 (E): H 7.250 7.250 7.797 -0.547 RESID 208 (R): N 115.850 115.850 118.233 -2.383 RESID 208 (R): HA 3.965 3.965 3.913 0.052 RESID 208 (R): C 178.192 178.192 178.903 -0.711 RESID 208 (R): CA 58.301 58.301 58.616 -0.315 RESID 208 (R): CB 30.529 30.529 30.312 0.217 RESID 208 (R): H 7.682 7.682 7.706 -0.024 RESID 209 (I): N 117.625 117.625 117.504 0.121 RESID 209 (I): HA 3.590 3.590 3.467 0.123 RESID 209 (I): C 177.825 177.825 176.140 1.685 RESID 209 (I): CA 63.884 63.884 63.927 -0.043 RESID 209 (I): CB 38.937 38.937 37.429 1.508 RESID 209 (I): H 7.666 7.666 7.802 -0.136 RESID 210 (F): N 117.262 117.262 116.909 0.353 RESID 210 (F): HA 3.326 3.326 2.496 0.830 RESID 210 (F): C 176.470 176.470 173.702 2.768 RESID 210 (F): CA 57.305 57.305 54.608 2.697 RESID 210 (F): CB 36.280 36.280 35.731 0.549 RESID 210 (F): H 7.261 7.261 6.463 0.798 RESID 211 (Q): N 121.574 121.574 120.264 1.310 RESID 211 (Q): HA 4.387 4.387 4.649 -0.262 RESID 211 (Q): C 177.577 177.577 175.787 1.790 RESID 211 (Q): CA 55.401 55.401 53.926 1.475 RESID 211 (Q): CB 30.834 30.834 31.862 -1.028 RESID 211 (Q): H 7.556 7.556 7.451 0.105 RESID 212 (E): N 128.757 128.757 125.974 2.783 RESID 212 (E): HA 4.370 4.370 4.098 0.272 RESID 212 (E): C 178.432 178.432 178.305 0.127 RESID 212 (E): CA 59.697 59.697 60.574 -0.877 RESID 212 (E): CB 29.498 29.498 29.341 0.157 RESID 212 (E): H 9.446 9.446 9.114 0.332 RESID 213 (S): N 112.711 112.711 113.932 -1.221 RESID 213 (S): HA 4.218 4.218 4.272 -0.054 RESID 213 (S): C 177.218 177.218 176.377 0.841 RESID 213 (S): CA 61.335 61.335 61.193 0.142 RESID 213 (S): CB 61.683 61.683 63.016 -1.333 RESID 213 (S): H 9.131 9.131 8.615 0.516 RESID 214 (V): N 124.019 124.019 120.324 3.695 RESID 214 (V): HA 3.996 3.996 4.007 -0.011 RESID 214 (V): C 177.443 177.443 176.785 0.658 RESID 214 (V): CA 65.703 65.703 64.853 0.850 RESID 214 (V): CB 32.043 32.043 32.312 -0.269 RESID 214 (V): H 6.995 6.995 8.137 -1.142 RESID 215 (Y): N 120.541 120.541 122.418 -1.877 RESID 215 (Y): HA 3.784 3.784 3.982 -0.198 RESID 215 (Y): C 176.586 176.586 176.932 -0.346 RESID 215 (Y): CA 62.223 62.223 60.970 1.253 RESID 215 (Y): CB 37.549 37.549 38.134 -0.585 RESID 215 (Y): H 8.264 8.264 8.784 -0.520 RESID 216 (K): N 116.192 116.192 118.651 -2.459 RESID 216 (K): HA 3.807 3.807 3.807 -0.000 RESID 216 (K): C 179.735 179.735 178.747 0.988 RESID 216 (K): CA 59.393 59.393 60.286 -0.893 RESID 216 (K): CB 32.062 32.062 31.831 0.231 RESID 216 (K): H 8.624 8.624 8.474 0.150 RESID 217 (T): N 117.779 117.779 116.905 0.874 RESID 217 (T): HA 3.982 3.982 3.836 0.146 RESID 217 (T): C 176.848 176.848 177.020 -0.172 RESID 217 (T): CA 66.991 66.991 66.865 0.126 RESID 217 (T): CB 68.827 68.827 68.549 0.278 RESID 217 (T): H 7.903 7.903 8.080 -0.177 RESID 218 (Q): N 121.033 121.033 119.439 1.594 RESID 218 (Q): HA 4.433 4.433 3.901 0.532 RESID 218 (Q): C 177.595 177.595 178.239 -0.644 RESID 218 (Q): CA 58.005 58.005 58.722 -0.717 RESID 218 (Q): H 8.594 8.594 7.693 0.901 RESID 219 (Q): N 120.078 120.078 119.153 0.925 RESID 219 (Q): HA 2.580 2.580 3.889 -1.309 RESID 219 (Q): C 177.808 177.808 178.525 -0.717 RESID 219 (Q): CA 58.582 58.582 58.650 -0.068 RESID 219 (Q): CB 28.480 28.480 27.396 1.084 RESID 219 (Q): H 8.707 8.707 8.441 0.266 RESID 220 (T): N 115.867 115.867 116.756 -0.889 RESID 220 (T): HA 3.797 3.797 4.158 -0.361 RESID 220 (T): C 175.779 175.779 176.880 -1.101 RESID 220 (T): CA 66.862 66.862 65.994 0.868 RESID 220 (T): CB 68.842 68.842 68.544 0.298 RESID 220 (T): H 7.714 7.714 8.254 -0.540 RESID 221 (I): N 122.715 122.715 122.162 0.553 RESID 221 (I): HA 3.736 3.736 3.863 -0.127 RESID 221 (I): C 179.258 179.258 177.863 1.395 RESID 221 (I): CA 64.899 64.899 65.368 -0.469 RESID 221 (I): CB 38.134 38.134 37.854 0.280 RESID 221 (I): H 7.260 7.260 8.280 -1.020 RESID 222 (W): N 124.800 124.800 122.493 2.307 RESID 222 (W): HA 3.177 3.177 4.111 -0.934 RESID 222 (W): C 177.809 177.809 178.152 -0.343 RESID 222 (W): CA 61.153 61.153 61.259 -0.106 RESID 222 (W): CB 26.892 26.892 29.327 -2.435 RESID 222 (W): H 8.346 8.346 8.693 -0.347 RESID 223 (K): N 119.636 119.636 119.106 0.530 RESID 223 (K): HA 2.986 2.986 3.459 -0.473 RESID 223 (K): C 178.715 178.715 178.725 -0.010 RESID 223 (K): CA 59.402 59.402 59.090 0.312 RESID 223 (K): CB 32.206 32.206 31.616 0.590 RESID 223 (K): H 8.452 8.452 7.957 0.495 RESID 224 (E): N 117.296 117.296 117.722 -0.426 RESID 224 (E): HA 4.000 4.000 4.291 -0.291 RESID 224 (E): C 178.927 178.927 177.729 1.198 RESID 224 (E): CA 58.614 58.614 58.215 0.399 RESID 224 (E): CB 29.631 29.631 29.654 -0.023 RESID 224 (E): H 7.671 7.671 7.986 -0.315 RESID 225 (T): N 112.447 112.447 115.724 -3.277 RESID 225 (T): HA 4.154 4.154 4.184 -0.030 RESID 225 (T): C 176.056 176.056 176.435 -0.379 RESID 225 (T): CA 64.515 64.515 64.435 0.080 RESID 225 (T): CB 69.687 69.687 68.224 1.463 RESID 225 (T): H 7.949 7.949 8.041 -0.092 RESID 226 (R): N 120.816 120.816 119.833 0.983 RESID 226 (R): HA 4.017 4.017 4.091 -0.074 RESID 226 (R): C 177.150 177.150 178.442 -1.292 RESID 226 (R): CA 56.576 56.576 58.873 -2.297 RESID 226 (R): CB 29.396 29.396 29.643 -0.247 RESID 226 (R): H 7.706 7.706 7.609 0.097 RESID 227 (N): N 117.114 117.114 119.806 -2.692 RESID 227 (N): HA 4.503 4.503 4.540 -0.037 RESID 227 (N): C 175.792 175.792 177.406 -1.614 RESID 227 (N): CA 54.251 54.251 55.891 -1.640 RESID 227 (N): CB 38.374 38.374 38.870 -0.496 RESID 227 (N): H 7.918 7.918 7.879 0.039 RESID 228 (M): N 118.843 118.843 118.614 0.229 RESID 228 (M): HA 4.364 4.364 4.017 0.347 RESID 228 (M): C 176.832 176.832 178.054 -1.222 RESID 228 (M): CA 56.543 56.543 59.211 -2.668 RESID 228 (M): CB 32.819 32.819 32.271 0.548 RESID 228 (M): H 7.867 7.867 7.877 -0.010 RESID 229 (V): N 119.761 119.761 119.993 -0.232 RESID 229 (V): HA 3.970 3.970 3.923 0.047 RESID 229 (V): C 176.577 176.577 178.782 -2.205 RESID 229 (V): CA 63.330 63.330 66.658 -3.328 RESID 229 (V): CB 32.487 32.487 31.545 0.942 RESID 229 (V): H 7.869 7.869 7.491 0.378 RESID 230 (Q): N 122.017 122.017 118.031 3.986 RESID 230 (Q): HA 4.254 4.254 4.112 0.142 RESID 230 (Q): CA 56.242 56.242 58.066 -1.824 RESID 230 (Q): CB 29.082 29.082 28.002 1.080 RESID 230 (Q): H 8.268 8.268 7.554 0.714 RESID 231 (R): HA 4.303 4.303 4.461 -0.158 RESID 231 (R): C 176.603 176.603 176.952 -0.349 RESID 231 (R): CA 56.628 56.628 57.039 -0.411 RESID 232 (Q): N 118.383 118.383 116.699 1.684 RESID 232 (Q): HA 4.229 4.229 4.571 -0.342 RESID 232 (Q): C 175.761 175.761 174.245 1.516 RESID 232 (Q): CA 56.467 56.467 55.707 0.760 RESID 232 (Q): CB 28.828 28.828 29.924 -1.096 RESID 232 (Q): H 8.440 8.440 7.859 0.581 RESID 233 (F): N 120.873 120.873 119.974 0.899 RESID 233 (F): HA 4.622 4.622 4.693 -0.071 RESID 233 (F): C 174.973 174.973 172.995 1.978 RESID 233 (F): CA 57.700 57.700 57.294 0.406 RESID 233 (F): CB 39.624 39.624 42.074 -2.450 RESID 233 (F): H 8.246 8.246 7.907 0.339 RESID 234 (I): N 123.474 123.474 119.755 3.719 RESID 234 (I): HA 4.104 4.104 4.457 -0.353 RESID 234 (I): C 174.487 174.487 174.999 -0.512 RESID 234 (I): CA 60.915 60.915 58.028 2.887 RESID 234 (I): CB 38.948 38.948 40.667 -1.719 RESID 234 (I): H 7.993 7.993 7.823 0.170 N HA C CA CB H RESID 72 (L): -1.065 -0.045 0.637 0.491 -0.222 0.275 RESID 73 (G): -4.181 ----- 0.391 0.143 ----- -0.229 RESID 74 (S): 0.721 -0.141 0.233 1.443 -1.092 0.061 RESID 75 (E): 1.086 0.222 1.436 -1.254 -0.027 0.092 RESID 76 (E): -1.035 -0.248 0.615 0.778 -0.298 -0.221 RESID 77 (V): -3.597 -0.374 -0.734 0.013 0.853 -0.239 RESID 78 (F): 5.608 -0.766 0.362 -1.717 -1.044 -0.027 RESID 79 (L): 8.079 -0.130 0.124 -1.049 -0.502 0.007 RESID 80 (K): -7.738 -0.025 -0.151 2.188 -2.111 0.028 RESID 81 (F): -6.190 1.697 -0.225 -1.451 2.112 -0.986 RESID 82 (V): ----- 0.331 2.574 1.221 1.737 -0.177 RESID 83 (I): 0.619 0.756 0.229 0.660 0.124 1.330 RESID 84 (L): 1.950 0.542 0.085 0.050 1.864 1.945 RESID 85 (H): ----- 0.937 -0.557 -1.383 3.134 0.883 RESID 86 (A): 1.622 -0.193 4.788 1.987 -2.081 1.530 RESID 87 (E): 10.091 0.059 3.812 2.357 -0.022 1.103 RESID 88 (D): -0.303 0.136 -0.614 0.500 -0.554 0.701 RESID 89 (D): 0.357 0.571 -0.978 0.517 1.838 0.310 RESID 90 (T): 2.860 -0.117 -1.138 2.333 0.548 -0.285 RESID 91 (D): 0.140 -0.139 1.201 0.408 -1.189 0.147 RESID 92 (E): 3.420 0.451 -0.201 -0.966 0.333 -0.155 RESID 93 (A): -0.328 -0.435 -0.345 0.867 -0.681 0.464 RESID 94 (L): -1.072 -0.349 0.395 0.206 0.626 0.773 RESID 95 (R): 0.651 -0.003 1.570 1.472 0.011 -0.531 RESID 96 (V): 2.256 -0.405 -0.242 1.257 -0.275 0.439 RESID 97 (Q): 1.802 -0.275 -0.656 1.251 -0.040 0.973 RESID 98 (N): -1.115 -0.119 -0.736 0.314 -1.205 0.008 RESID 99 (L): 3.300 -0.058 1.428 1.170 0.707 0.049 RESID 100 (L): -3.355 -0.167 0.573 0.502 -0.838 -0.306 RESID 101 (Q): -1.061 -0.052 2.520 3.193 2.762 0.695 RESID 102 (D): -2.562 -0.015 1.771 1.372 -1.320 0.904 RESID 103 (D): -1.227 0.375 0.562 0.089 -0.862 -0.337 RESID 104 (F): -4.382 0.000 -0.334 0.279 -0.003 0.028 RESID 105 (G): -0.195 ----- 0.456 2.372 ----- -1.194 RESID 106 (I): 1.174 -0.265 -1.683 0.370 1.516 0.422 RESID 107 (K): -3.290 -0.193 ----- 0.677 2.684 0.330 RESID 108 (P): ----- 0.187 -1.345 -0.808 2.019 ----- RESID 109 (G): 2.285 ----- -1.279 -0.619 ----- -0.296 RESID 110 (I): -10.362 0.365 1.108 0.189 2.349 -1.079 RESID 111 (I): -6.024 0.879 1.309 0.322 -0.933 0.435 RESID 112 (F): -0.735 0.227 1.055 0.744 1.534 1.287 RESID 113 (A): ----- -0.042 ----- 0.350 0.749 1.537 RESID 114 (E): ----- 0.199 -0.709 -0.941 0.300 0.087 RESID 115 (M): -0.299 0.074 -0.033 1.057 -0.716 -0.111 RESID 116 (P): ----- -0.256 1.264 0.620 -0.858 ----- RESID 117 (H): ----- 0.094 0.853 0.332 -0.416 0.577 RESID 118 (G): -2.074 ----- ----- 0.637 ----- -0.062 RESID 119 (R): -2.751 ----- ----- ----- ----- 0.414 RESID 120 (Q): ----- ----- ----- ----- 0.491 -0.589 RESID 121 (H): ----- 0.131 ----- -0.780 0.312 ----- RESID 122 (L): -3.215 -0.330 ----- 1.734 -2.020 0.270 RESID 123 (Q): 1.985 ----- ----- ----- 0.511 -0.164 RESID 124 (N): ----- -0.817 ----- ----- ----- ----- RESID 125 (L): ----- -0.912 0.985 -0.167 -1.348 ----- RESID 126 (D): -0.367 0.097 1.452 0.583 0.136 -0.507 RESID 127 (D): ----- 0.190 ----- -0.224 -0.360 ----- RESID 128 (A): ----- -0.171 ----- -0.725 -0.158 ----- RESID 129 (V): -0.825 1.437 ----- -1.911 1.565 0.337 RESID 130 (N): ----- -0.807 ----- ----- 1.851 -0.892 RESID 131 (G): ----- ----- -0.368 0.269 ----- ----- RESID 132 (S): -1.569 0.022 -0.262 -1.942 1.466 -0.136 RESID 133 (A): -2.717 0.255 1.912 1.117 -1.541 -1.749 RESID 134 (W): -0.393 0.672 2.560 1.765 0.342 0.393 RESID 135 (T): 10.172 0.090 0.153 1.512 -1.654 -0.217 RESID 136 (I): 2.472 -0.164 0.317 -0.889 -0.010 1.458 RESID 137 (L): -0.034 -0.004 -2.260 -0.786 -2.152 0.150 RESID 138 (L): 1.107 0.011 -2.850 0.437 1.118 0.175 RESID 139 (L): -2.437 -0.753 -2.472 1.642 0.175 -0.165 RESID 140 (T): -1.097 0.151 0.650 -0.377 1.355 -0.528 RESID 141 (E): -5.052 0.321 2.041 -0.365 -0.252 0.650 RESID 142 (N): 1.369 -0.033 -0.280 1.076 -0.277 -0.093 RESID 143 (F): -3.385 -0.299 1.177 1.822 0.742 -0.134 RESID 144 (L): -2.543 0.079 -1.585 -0.326 1.377 -0.638 RESID 145 (R): -1.014 0.063 -1.588 0.320 2.221 0.054 RESID 146 (D): -6.296 0.268 -0.980 -1.063 1.907 0.770 RESID 147 (T): 3.158 0.912 0.593 -0.475 0.813 -0.061 RESID 148 (W): -2.057 -0.070 -1.681 -0.850 1.348 -0.085 RESID 149 (C): -5.425 0.230 -2.877 -4.489 -0.951 -0.506 RESID 150 (N): 0.216 0.395 -1.453 -2.707 2.144 -0.633 RESID 151 (F): 6.410 -0.812 ----- 5.351 -0.282 -0.413 RESID 152 (Q): -10.836 -0.104 -1.883 -1.242 -1.210 0.079 RESID 153 (F): 1.774 -0.268 -0.283 -0.005 -1.734 -0.576 RESID 154 (Y): -0.191 0.095 0.194 2.537 -0.428 0.780 RESID 155 (T): -2.058 -0.274 1.659 3.793 0.768 0.455 RESID 156 (S): 3.776 0.331 1.611 1.852 -0.022 1.689 RESID 157 (L): 3.057 -0.176 1.087 2.276 -0.557 0.618 RESID 158 (M): -0.002 0.624 1.576 -1.183 ----- 1.087 RESID 159 (N): 2.917 0.078 1.685 1.070 -2.092 0.941 RESID 160 (S): -0.268 0.351 3.787 0.400 -0.855 0.618 RESID 161 (V): 5.671 -0.209 -1.058 2.304 0.661 1.314 RESID 162 (N): -3.540 0.233 -1.324 -0.146 -0.157 0.523 RESID 163 (R): -1.566 0.319 0.887 0.769 1.116 0.049 RESID 164 (Q): -4.325 0.228 -1.138 -1.511 0.942 0.637 RESID 165 (H): 5.839 -0.513 2.395 1.271 2.283 -0.681 RESID 166 (K): 6.601 -0.489 0.269 5.399 -0.083 0.598 RESID 167 (Y): -5.622 0.931 -3.685 -2.840 1.020 1.159 RESID 168 (N): 9.456 0.367 0.029 0.691 4.123 1.218 RESID 169 (S): 1.724 0.319 -0.599 0.998 1.079 -0.508 RESID 170 (V): -7.481 0.306 0.115 -1.414 0.420 -0.301 RESID 171 (I): -3.568 0.068 0.843 -1.652 -2.353 -0.303 RESID 172 (P): ----- -0.181 -1.496 0.206 1.111 ----- RESID 173 (M): -2.857 0.593 -1.119 -1.322 0.876 0.877 RESID 174 (R): 5.135 0.052 0.244 0.458 -1.557 0.311 RESID 175 (P): ----- 0.238 -1.037 -0.464 0.804 ----- RESID 176 (L): -3.726 -0.767 -0.624 1.349 2.778 -0.420 RESID 177 (N): -7.024 0.214 -1.798 -2.170 0.942 -1.174 RESID 178 (N): 0.177 -0.678 ----- 2.284 -1.316 0.990 RESID 179 (P): ----- 0.029 1.497 0.146 -0.615 ----- RESID 180 (L): -1.904 -0.517 -0.284 0.354 -0.793 -0.362 RESID 181 (P): ----- -0.285 1.028 1.118 0.122 ----- RESID 182 (R): 6.387 -0.223 3.088 1.905 0.365 0.660 RESID 183 (E): -0.385 0.062 -0.703 0.270 -0.536 1.495 RESID 184 (R): 0.021 -0.122 -1.860 -0.306 -0.506 -0.311 RESID 185 (T): 0.068 -0.520 -0.657 0.697 0.565 0.105 RESID 186 (P): ----- -0.196 ----- 1.180 0.944 ----- RESID 187 (F): 9.655 -0.519 2.458 2.217 1.156 0.618 RESID 188 (A): -4.029 -0.349 -1.336 0.439 0.012 1.339 RESID 189 (L): -10.632 0.388 -1.271 -4.044 0.294 -0.520 RESID 190 (Q): 1.862 -0.093 0.035 -0.212 -0.488 -0.592 RESID 191 (T): -3.037 -0.281 -0.198 -0.263 -1.463 -0.198 RESID 192 (I): -1.483 -0.074 0.356 0.528 -1.833 -0.639 RESID 193 (N): 0.512 -0.131 -0.959 0.782 1.462 -0.273 RESID 194 (A): 0.566 0.292 1.606 -0.898 -0.058 -0.289 RESID 195 (L): 0.000 -0.114 0.320 0.003 -0.515 0.428 RESID 196 (E): 4.242 0.005 -0.362 -0.516 -3.751 0.554 RESID 197 (E): 4.541 -1.916 -1.203 0.980 -0.232 -1.170 RESID 198 (E): -5.368 -0.239 -0.054 -1.270 0.133 0.457 RESID 199 (S): -0.132 -0.138 2.039 0.968 -0.054 0.005 RESID 200 (R): ----- -0.054 0.730 0.480 -0.638 ----- RESID 201 (G): -1.493 ----- 0.164 0.511 ----- 0.808 RESID 202 (F): -1.240 -0.211 -1.664 1.553 -0.868 -0.051 RESID 203 (P): ----- 0.281 0.444 1.179 0.079 ----- RESID 204 (T): -3.370 0.238 -0.115 -2.492 0.386 -0.911 RESID 205 (Q): 2.768 0.003 0.094 -0.108 -0.162 0.345 RESID 206 (V): -1.246 0.281 -0.588 1.345 0.626 0.361 RESID 207 (E): -2.390 0.053 0.926 0.112 0.109 -0.547 RESID 208 (R): -2.383 0.052 -0.711 -0.315 0.217 -0.024 RESID 209 (I): 0.121 0.123 1.685 -0.043 1.508 -0.136 RESID 210 (F): 0.353 0.830 2.768 2.697 0.549 0.798 RESID 211 (Q): 1.310 -0.262 1.790 1.475 -1.028 0.105 RESID 212 (E): 2.783 0.272 0.127 -0.877 0.157 0.332 RESID 213 (S): -1.221 -0.054 0.841 0.142 -1.333 0.516 RESID 214 (V): 3.695 -0.011 0.658 0.850 -0.269 -1.142 RESID 215 (Y): -1.877 -0.198 -0.346 1.253 -0.585 -0.520 RESID 216 (K): -2.459 -0.000 0.988 -0.893 0.231 0.150 RESID 217 (T): 0.874 0.146 -0.172 0.126 0.278 -0.177 RESID 218 (Q): 1.594 0.532 -0.644 -0.717 ----- 0.901 RESID 219 (Q): 0.925 -1.309 -0.717 -0.068 1.084 0.266 RESID 220 (T): -0.889 -0.361 -1.101 0.868 0.298 -0.540 RESID 221 (I): 0.553 -0.127 1.395 -0.469 0.280 -1.020 RESID 222 (W): 2.307 -0.934 -0.343 -0.106 -2.435 -0.347 RESID 223 (K): 0.530 -0.473 -0.010 0.312 0.590 0.495 RESID 224 (E): -0.426 -0.291 1.198 0.399 -0.023 -0.315 RESID 225 (T): -3.277 -0.030 -0.379 0.080 1.463 -0.092 RESID 226 (R): 0.983 -0.074 -1.292 -2.297 -0.247 0.097 RESID 227 (N): -2.692 -0.037 -1.614 -1.640 -0.496 0.039 RESID 228 (M): 0.229 0.347 -1.222 -2.668 0.548 -0.010 RESID 229 (V): -0.232 0.047 -2.205 -3.328 0.942 0.378 RESID 230 (Q): 3.986 0.142 ----- -1.824 1.080 0.714 RESID 231 (R): ----- -0.158 -0.349 -0.411 ----- ----- RESID 232 (Q): 1.684 -0.342 1.516 0.760 -1.096 0.581 RESID 233 (F): 0.899 -0.071 1.978 0.406 -2.450 0.339 RESID 234 (I): 3.719 -0.353 -0.512 2.887 -1.719 0.170 DATA CS_STAT_INFO N RMS: 3.762 ppm Count: 140 Average Difference: 0.217 +/- 3.770 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 167 Average Difference: 0.010 +/- 0.511 ppm DATA CS_STAT_INFO C RMS: 1.394 ppm Count: 147 Average Difference: -0.142 +/- 1.391 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 159 Average Difference: -0.261 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 153 Average Difference: -0.112 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 147 Average Difference: -0.144 +/- 0.660 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.719 -0.251 RESID 71 (P): C 176.962 176.962 175.714 1.248 RESID 71 (P): CA 63.105 63.105 62.015 1.090 RESID 71 (P): CB 32.338 32.338 33.496 -1.158 RESID 72 (L): N 122.020 122.020 119.802 2.218 RESID 72 (L): HA 4.351 4.351 4.511 -0.160 RESID 72 (L): C 177.920 177.920 178.425 -0.505 RESID 72 (L): CA 55.418 55.418 56.029 -0.612 RESID 72 (L): CB 42.186 42.186 41.854 0.332 RESID 72 (L): H 8.595 8.595 8.281 0.314 RESID 73 (G): N 110.197 110.197 107.104 3.093 RESID 73 (G): C 174.348 174.348 174.954 -0.606 RESID 73 (G): CA 45.334 45.334 45.261 0.072 RESID 73 (G): H 8.542 8.542 8.059 0.483 RESID 74 (S): N 115.475 115.475 116.178 -0.703 RESID 74 (S): HA 4.450 4.450 4.417 0.033 RESID 74 (S): C 174.565 174.565 174.351 0.214 RESID 74 (S): CA 58.570 58.570 58.009 0.561 RESID 74 (S): CB 63.898 63.898 64.382 -0.484 RESID 74 (S): H 8.229 8.229 7.673 0.556 RESID 75 (E): N 122.107 122.107 121.402 0.705 RESID 75 (E): HA 4.368 4.368 4.217 0.151 RESID 75 (E): C 176.281 176.281 175.252 1.029 RESID 75 (E): CA 56.552 56.552 57.573 -1.021 RESID 75 (E): CB 30.276 30.276 30.215 0.061 RESID 75 (E): H 8.566 8.566 8.370 0.196 RESID 76 (E): N 122.031 122.031 123.291 -1.260 RESID 76 (E): HA 4.438 4.438 4.650 -0.212 RESID 76 (E): C 175.709 175.709 174.986 0.723 RESID 76 (E): CA 56.644 56.644 55.960 0.684 RESID 76 (E): CB 30.639 30.639 31.052 -0.413 RESID 76 (E): H 8.454 8.454 8.576 -0.122 RESID 77 (V): N 121.821 121.821 124.435 -2.614 RESID 77 (V): HA 4.201 4.201 4.509 -0.308 RESID 77 (V): C 173.726 173.726 174.176 -0.450 RESID 77 (V): CA 61.275 61.275 61.063 0.212 RESID 77 (V): CB 34.463 34.463 34.134 0.329 RESID 77 (V): H 8.307 8.307 8.532 -0.225 RESID 78 (F): N 127.881 127.881 121.308 6.573 RESID 78 (F): HA 3.830 3.830 4.589 -0.759 RESID 78 (F): C 175.289 175.289 175.554 -0.265 RESID 78 (F): CA 55.571 55.571 57.982 -2.411 RESID 78 (F): CB 38.141 38.141 38.913 -0.772 RESID 78 (F): H 8.450 8.450 8.745 -0.295 RESID 79 (L): N 128.836 128.836 120.811 8.025 RESID 79 (L): HA 3.882 3.882 4.040 -0.158 RESID 79 (L): C 176.524 176.524 176.569 -0.045 RESID 79 (L): CA 54.976 54.976 56.128 -1.152 RESID 79 (L): CB 42.313 42.313 43.047 -0.734 RESID 79 (L): H 7.563 7.563 7.454 0.109 RESID 80 (K): N 117.990 117.990 119.196 -1.206 RESID 80 (K): HA 4.242 4.242 4.368 -0.126 RESID 80 (K): C 175.996 175.996 175.726 0.270 RESID 80 (K): CA 60.912 60.912 56.908 4.004 RESID 80 (K): CB 32.044 32.044 34.642 -2.598 RESID 80 (K): H 8.391 8.391 8.246 0.145 RESID 81 (F): N 106.529 106.529 116.138 -9.609 RESID 81 (F): HA 6.391 6.391 4.646 1.745 RESID 81 (F): C 172.583 172.583 172.397 0.186 RESID 81 (F): CA 55.220 55.220 56.763 -1.543 RESID 81 (F): CB 42.967 42.967 40.430 2.537 RESID 81 (F): H 6.761 6.761 7.662 -0.901 RESID 82 (V): HA 4.995 4.995 4.368 0.627 RESID 82 (V): C 176.693 176.693 173.841 2.852 RESID 82 (V): CA 60.222 60.222 58.520 1.702 RESID 82 (V): CB 36.508 36.508 35.715 0.793 RESID 82 (V): H 7.792 7.792 7.750 0.042 RESID 83 (I): N 124.817 124.817 124.018 0.799 RESID 83 (I): HA 4.943 4.943 4.155 0.788 RESID 83 (I): C 174.354 174.354 173.890 0.464 RESID 83 (I): CA 60.694 60.694 59.872 0.822 RESID 83 (I): CB 38.611 38.611 39.441 -0.830 RESID 83 (I): H 9.025 9.025 7.778 1.247 RESID 84 (L): N 132.312 132.312 128.533 3.779 RESID 84 (L): HA 4.667 4.667 4.132 0.535 RESID 84 (L): C 175.232 175.232 175.183 0.049 RESID 84 (L): CA 55.291 55.291 55.733 -0.442 RESID 84 (L): CB 42.706 42.706 42.337 0.369 RESID 84 (L): H 10.066 10.066 8.230 1.836 RESID 85 (H): HA 5.573 5.573 4.622 0.951 RESID 85 (H): C 172.642 172.642 172.911 -0.269 RESID 85 (H): CA 51.307 51.307 53.834 -2.527 RESID 85 (H): CB 34.598 34.598 31.159 3.439 RESID 85 (H): H 8.988 8.988 8.161 0.827 RESID 86 (A): N 123.524 123.524 121.543 1.981 RESID 86 (A): HA 4.543 4.543 4.547 -0.004 RESID 86 (A): C 181.404 181.404 176.818 4.586 RESID 86 (A): CA 51.443 51.443 50.158 1.285 RESID 86 (A): CB 18.995 18.995 21.238 -2.243 RESID 86 (A): H 9.436 9.436 7.926 1.510 RESID 87 (E): N 129.719 129.719 119.870 9.849 RESID 87 (E): HA 4.001 4.001 3.917 0.084 RESID 87 (E): C 179.956 179.956 177.889 2.067 RESID 87 (E): CA 61.029 61.029 59.375 1.654 RESID 87 (E): CB 29.373 29.373 29.622 -0.249 RESID 87 (E): H 9.922 9.922 8.663 1.259 RESID 88 (D): N 117.980 117.980 119.163 -1.183 RESID 88 (D): HA 4.695 4.695 4.458 0.237 RESID 88 (D): C 175.596 175.596 176.822 -1.226 RESID 88 (D): CA 56.427 56.427 56.100 0.327 RESID 88 (D): CB 40.671 40.671 40.525 0.146 RESID 88 (D): H 9.212 9.212 8.461 0.751 RESID 89 (D): N 116.739 116.739 117.893 -1.154 RESID 89 (D): HA 5.377 5.377 4.802 0.575 RESID 89 (D): C 175.723 175.723 176.362 -0.639 RESID 89 (D): CA 53.345 53.345 53.761 -0.416 RESID 89 (D): CB 41.907 41.907 39.769 2.138 RESID 89 (D): H 7.794 7.794 8.259 -0.465 RESID 90 (T): N 118.331 118.331 115.329 3.002 RESID 90 (T): HA 3.307 3.307 3.574 -0.267 RESID 90 (T): C 174.378 174.378 175.713 -1.335 RESID 90 (T): CA 68.635 68.635 65.990 2.645 RESID 90 (T): CB 69.205 69.205 68.961 0.244 RESID 90 (T): H 7.605 7.605 7.345 0.260 RESID 91 (D): N 119.419 119.419 119.757 -0.338 RESID 91 (D): HA 4.367 4.367 4.321 0.046 RESID 91 (D): C 178.972 178.972 178.077 0.895 RESID 91 (D): CA 58.174 58.174 58.514 -0.340 RESID 91 (D): CB 39.565 39.565 40.609 -1.044 RESID 91 (D): H 8.708 8.708 8.792 -0.084 RESID 92 (E): N 124.598 124.598 120.159 4.439 RESID 92 (E): HA 4.626 4.626 4.028 0.598 RESID 92 (E): C 177.696 177.696 178.038 -0.342 RESID 92 (E): CA 57.870 57.870 58.999 -1.129 RESID 92 (E): CB 29.396 29.396 29.010 0.386 RESID 92 (E): H 7.833 7.833 8.232 -0.399 RESID 93 (A): N 121.509 121.509 121.980 -0.471 RESID 93 (A): HA 3.799 3.799 4.037 -0.238 RESID 93 (A): C 178.965 178.965 179.620 -0.655 RESID 93 (A): CA 55.630 55.630 54.965 0.665 RESID 93 (A): CB 17.944 17.944 18.423 -0.479 RESID 93 (A): H 8.407 8.407 7.548 0.859 RESID 94 (L): N 119.066 119.066 119.867 -0.801 RESID 94 (L): HA 4.017 4.017 3.951 0.066 RESID 94 (L): C 178.508 178.508 178.609 -0.101 RESID 94 (L): CA 57.768 57.768 57.775 -0.007 RESID 94 (L): CB 42.130 42.130 41.975 0.155 RESID 94 (L): H 8.436 8.436 7.733 0.703 RESID 95 (R): N 120.555 120.555 118.697 1.858 RESID 95 (R): HA 3.992 3.992 3.944 0.048 RESID 95 (R): C 180.277 180.277 178.659 1.618 RESID 95 (R): CA 60.067 60.067 58.679 1.388 RESID 95 (R): CB 29.175 29.175 29.211 -0.036 RESID 95 (R): H 7.856 7.856 8.315 -0.459 RESID 96 (V): N 120.718 120.718 119.738 0.980 RESID 96 (V): HA 3.524 3.524 3.783 -0.259 RESID 96 (V): C 176.850 176.850 177.655 -0.805 RESID 96 (V): CA 66.850 66.850 66.698 0.152 RESID 96 (V): CB 31.434 31.434 31.727 -0.293 RESID 96 (V): H 8.248 8.248 7.684 0.564 RESID 97 (Q): N 121.635 121.635 119.232 2.403 RESID 97 (Q): HA 3.792 3.792 3.998 -0.206 RESID 97 (Q): C 177.862 177.862 178.387 -0.525 RESID 97 (Q): CA 60.233 60.233 59.017 1.216 RESID 97 (Q): CB 27.897 27.897 27.895 0.002 RESID 97 (Q): H 8.973 8.973 8.509 0.464 RESID 98 (N): N 116.684 116.684 118.800 -2.116 RESID 98 (N): HA 4.526 4.526 4.731 -0.205 RESID 98 (N): C 176.429 176.429 177.425 -0.996 RESID 98 (N): CA 56.129 56.129 55.598 0.531 RESID 98 (N): CB 37.819 37.819 39.003 -1.184 RESID 98 (N): H 8.465 8.465 8.270 0.195 RESID 99 (L): N 122.785 122.785 120.396 2.389 RESID 99 (L): HA 4.342 4.342 4.130 0.212 RESID 99 (L): C 179.296 179.296 178.454 0.842 RESID 99 (L): CA 58.282 58.282 57.393 0.889 RESID 99 (L): CB 43.059 43.059 42.087 0.972 RESID 99 (L): H 8.140 8.140 7.649 0.491 RESID 100 (L): N 117.443 117.443 119.840 -2.397 RESID 100 (L): HA 4.004 4.004 4.087 -0.083 RESID 100 (L): C 179.062 179.062 178.565 0.497 RESID 100 (L): CA 58.304 58.304 57.646 0.658 RESID 100 (L): CB 41.189 41.189 42.025 -0.836 RESID 100 (L): H 8.371 8.371 8.817 -0.446 RESID 101 (Q): N 114.953 114.953 116.077 -1.124 RESID 101 (Q): HA 4.187 4.187 4.275 -0.088 RESID 101 (Q): C 177.814 177.814 175.293 2.521 RESID 101 (Q): CA 59.512 59.512 56.202 3.310 RESID 101 (Q): CB 29.994 29.994 27.264 2.730 RESID 101 (Q): H 8.531 8.531 7.827 0.704 RESID 102 (D): N 117.937 117.937 120.360 -2.423 RESID 102 (D): HA 4.532 4.532 4.574 -0.042 RESID 102 (D): C 177.576 177.576 176.098 1.478 RESID 102 (D): CA 56.543 56.543 55.131 1.412 RESID 102 (D): CB 40.049 40.049 41.911 -1.862 RESID 102 (D): H 9.018 9.018 7.960 1.058 RESID 103 (D): N 118.802 118.802 119.756 -0.954 RESID 103 (D): HA 4.538 4.538 4.201 0.337 RESID 103 (D): C 178.115 178.115 177.333 0.782 RESID 103 (D): CA 56.612 56.612 56.462 0.150 RESID 103 (D): CB 39.856 39.856 40.726 -0.870 RESID 103 (D): H 7.950 7.950 8.223 -0.273 RESID 104 (F): N 112.778 112.778 115.164 -2.386 RESID 104 (F): HA 4.625 4.625 4.662 -0.037 RESID 104 (F): C 176.336 176.336 176.524 -0.188 RESID 104 (F): CA 58.303 58.303 56.746 1.557 RESID 104 (F): CB 40.282 40.282 40.517 -0.235 RESID 104 (F): H 7.181 7.181 7.181 -0.000 RESID 105 (G): N 108.053 108.053 109.229 -1.176 RESID 105 (G): C 174.593 174.593 174.859 -0.266 RESID 105 (G): CA 47.237 47.237 44.935 2.301 RESID 105 (G): H 6.783 6.783 8.373 -1.590 RESID 106 (I): N 124.005 124.005 122.514 1.491 RESID 106 (I): HA 3.837 3.837 4.097 -0.260 RESID 106 (I): C 172.315 172.315 174.130 -1.815 RESID 106 (I): CA 60.252 60.252 59.970 0.282 RESID 106 (I): CB 36.494 36.494 34.931 1.563 RESID 106 (I): H 8.682 8.682 8.351 0.331 RESID 107 (K): N 121.927 121.927 122.929 -1.002 RESID 107 (K): HA 4.697 4.697 4.966 -0.269 RESID 107 (K): CA 53.101 53.101 52.431 0.670 RESID 107 (K): CB 35.257 35.257 32.759 2.498 RESID 107 (K): H 8.084 8.084 8.019 0.065 RESID 108 (P): HA 4.699 4.699 4.515 0.184 RESID 108 (P): C 174.803 174.803 175.721 -0.918 RESID 108 (P): CA 62.155 62.155 62.855 -0.700 RESID 108 (P): CB 34.658 34.658 32.572 2.086 RESID 109 (G): N 109.491 109.491 107.112 2.379 RESID 109 (G): C 171.469 171.469 172.619 -1.150 RESID 109 (G): CA 43.517 43.517 44.169 -0.652 RESID 109 (G): H 7.983 7.983 8.156 -0.173 RESID 110 (I): N 113.678 113.678 121.959 -8.281 RESID 110 (I): HA 4.804 4.804 4.497 0.307 RESID 110 (I): C 174.798 174.798 173.528 1.270 RESID 110 (I): CA 59.955 59.955 59.070 0.885 RESID 110 (I): CB 43.231 43.231 41.406 1.825 RESID 110 (I): H 7.176 7.176 8.292 -1.116 RESID 111 (I): N 115.809 115.809 119.332 -3.523 RESID 111 (I): HA 5.144 5.144 4.177 0.967 RESID 111 (I): C 177.098 177.098 175.179 1.919 RESID 111 (I): CA 60.036 60.036 59.926 0.110 RESID 111 (I): CB 38.631 38.631 39.331 -0.700 RESID 111 (I): H 8.371 8.371 8.043 0.328 RESID 112 (F): N 123.974 123.974 119.256 4.718 RESID 112 (F): HA 4.223 4.223 4.414 -0.191 RESID 112 (F): C 177.023 177.023 175.266 1.757 RESID 112 (F): CA 61.757 61.757 59.037 2.720 RESID 112 (F): CB 40.379 40.379 40.142 0.237 RESID 112 (F): H 9.410 9.410 8.006 1.404 RESID 113 (A): HA 4.164 4.164 4.375 -0.211 RESID 113 (A): CA 54.431 54.431 53.257 1.174 RESID 113 (A): CB 19.709 19.709 19.054 0.655 RESID 113 (A): H 9.707 9.707 7.977 1.730 RESID 114 (E): HA 4.380 4.380 4.372 0.008 RESID 114 (E): C 176.521 176.521 176.326 0.195 RESID 114 (E): CA 55.915 55.915 55.718 0.197 RESID 114 (E): CB 30.180 30.180 30.229 -0.049 RESID 114 (E): H 7.804 7.804 7.594 0.210 RESID 115 (M): N 121.325 121.325 121.637 -0.312 RESID 115 (M): HA 4.303 4.303 4.367 -0.064 RESID 115 (M): C 173.968 173.968 174.145 -0.177 RESID 115 (M): CA 55.062 55.062 54.644 0.418 RESID 115 (M): CB 31.976 31.976 33.505 -1.529 RESID 115 (M): H 7.514 7.514 7.150 0.364 RESID 116 (P): HA 4.292 4.292 4.475 -0.183 RESID 116 (P): C 176.829 176.829 175.401 1.428 RESID 116 (P): CA 63.807 63.807 63.228 0.579 RESID 116 (P): CB 31.459 31.459 30.130 1.329 RESID 117 (H): HA 4.680 4.680 4.576 0.104 RESID 117 (H): C 175.685 175.685 173.345 2.340 RESID 117 (H): CA 55.391 55.391 55.473 -0.082 RESID 117 (H): CB 29.986 29.986 31.106 -1.120 RESID 117 (H): H 8.366 8.366 7.665 0.701 RESID 118 (G): N 108.899 108.899 111.022 -2.123 RESID 118 (G): CA 45.325 45.325 45.431 -0.106 RESID 118 (G): H 8.450 8.450 8.695 -0.245 RESID 119 (R): N 118.493 118.493 123.685 -5.192 RESID 119 (R): H 8.340 8.340 8.268 0.072 RESID 120 (Q): CB 29.683 29.683 28.970 0.714 RESID 120 (Q): H 7.925 7.925 8.449 -0.524 RESID 121 (H): HA 4.523 4.523 4.618 -0.095 RESID 121 (H): CA 56.604 56.604 55.143 1.461 RESID 121 (H): CB 30.351 30.351 31.707 -1.356 RESID 122 (L): N 121.248 121.248 121.396 -0.148 RESID 122 (L): HA 4.217 4.217 4.457 -0.240 RESID 122 (L): CA 55.093 55.093 53.566 1.527 RESID 122 (L): CB 41.911 41.911 40.725 1.186 RESID 122 (L): H 7.991 7.991 7.831 0.160 RESID 123 (Q): N 120.331 120.331 120.718 -0.387 RESID 123 (Q): CB 29.674 29.674 29.035 0.639 RESID 123 (Q): H 8.324 8.324 7.761 0.563 RESID 124 (N): HA 3.904 3.904 4.544 -0.640 RESID 125 (L): HA 3.585 3.585 4.403 -0.818 RESID 125 (L): C 178.480 178.480 178.113 0.367 RESID 125 (L): CA 57.197 57.197 57.109 0.088 RESID 125 (L): CB 40.425 40.425 41.037 -0.612 RESID 126 (D): N 118.356 118.356 119.489 -1.133 RESID 126 (D): HA 4.423 4.423 4.403 0.020 RESID 126 (D): C 179.291 179.291 177.504 1.787 RESID 126 (D): CA 57.729 57.729 56.565 1.164 RESID 126 (D): CB 40.101 40.101 40.423 -0.322 RESID 126 (D): H 7.786 7.786 8.420 -0.634 RESID 127 (D): HA 4.535 4.535 4.474 0.061 RESID 127 (D): CA 56.882 56.882 57.117 -0.235 RESID 127 (D): CB 39.678 39.678 40.864 -1.186 RESID 128 (A): HA 3.996 3.996 4.448 -0.452 RESID 128 (A): CA 54.072 54.072 53.736 0.336 RESID 128 (A): CB 18.621 18.621 19.976 -1.355 RESID 129 (V): N 113.952 113.952 115.755 -1.803 RESID 129 (V): HA 5.338 5.338 4.000 1.338 RESID 129 (V): CA 62.445 62.445 63.104 -0.659 RESID 129 (V): CB 33.008 33.008 31.803 1.205 RESID 129 (V): H 7.791 7.791 7.203 0.588 RESID 130 (N): HA 4.230 4.230 4.840 -0.610 RESID 130 (N): CB 41.594 41.594 39.450 2.144 RESID 130 (N): H 7.120 7.120 7.466 -0.346 RESID 131 (G): C 172.482 172.482 173.196 -0.714 RESID 131 (G): CA 45.545 45.545 45.289 0.256 RESID 132 (S): N 111.392 111.392 113.209 -1.817 RESID 132 (S): HA 4.401 4.401 4.168 0.233 RESID 132 (S): C 172.693 172.693 172.362 0.331 RESID 132 (S): CA 55.450 55.450 57.131 -1.681 RESID 132 (S): CB 66.854 66.854 65.179 1.675 RESID 132 (S): H 7.189 7.189 6.907 0.282 RESID 133 (A): N 121.359 121.359 122.182 -0.823 RESID 133 (A): HA 4.435 4.435 4.214 0.221 RESID 133 (A): C 177.717 177.717 174.960 2.757 RESID 133 (A): CA 53.160 53.160 51.318 1.842 RESID 133 (A): CB 18.578 18.578 19.837 -1.260 RESID 133 (A): H 6.930 6.930 8.134 -1.204 RESID 134 (W): N 114.958 114.958 114.417 0.541 RESID 134 (W): HA 5.855 5.855 5.046 0.809 RESID 134 (W): C 177.146 177.146 173.783 3.363 RESID 134 (W): CA 58.416 58.416 56.140 2.276 RESID 134 (W): CB 32.868 32.868 32.020 0.848 RESID 134 (W): H 7.872 7.872 7.423 0.449 RESID 135 (T): N 121.820 121.820 111.038 10.782 RESID 135 (T): HA 5.278 5.278 5.067 0.211 RESID 135 (T): C 173.684 173.684 173.418 0.266 RESID 135 (T): CA 62.154 62.154 60.664 1.490 RESID 135 (T): CB 69.761 69.761 70.803 -1.042 RESID 135 (T): H 8.979 8.979 8.582 0.397 RESID 136 (I): N 128.878 128.878 127.086 1.792 RESID 136 (I): HA 4.946 4.946 5.039 -0.093 RESID 136 (I): C 175.262 175.262 175.864 -0.602 RESID 136 (I): CA 59.626 59.626 61.120 -1.494 RESID 136 (I): CB 39.775 39.775 39.020 0.755 RESID 136 (I): H 9.521 9.521 8.078 1.443 RESID 137 (L): N 126.554 126.554 129.375 -2.821 RESID 137 (L): HA 4.786 4.786 4.582 0.204 RESID 137 (L): C 173.786 173.786 175.692 -1.906 RESID 137 (L): CA 52.498 52.498 53.357 -0.859 RESID 137 (L): CB 41.216 41.216 42.473 -1.257 RESID 137 (L): H 8.539 8.539 8.609 -0.070 RESID 138 (L): N 126.236 126.236 125.432 0.804 RESID 138 (L): HA 4.312 4.312 3.917 0.395 RESID 138 (L): C 173.751 173.751 175.794 -2.043 RESID 138 (L): CA 54.761 54.761 53.864 0.898 RESID 138 (L): CB 41.669 41.669 40.090 1.579 RESID 138 (L): H 7.954 7.954 7.507 0.447 RESID 139 (L): N 126.937 126.937 128.890 -1.953 RESID 139 (L): HA 3.632 3.632 4.313 -0.681 RESID 139 (L): C 173.927 173.927 175.602 -1.675 RESID 139 (L): CA 56.748 56.748 55.413 1.335 RESID 139 (L): CB 40.962 40.962 41.396 -0.434 RESID 139 (L): H 8.737 8.737 8.045 0.692 RESID 140 (T): N 116.658 116.658 118.867 -2.209 RESID 140 (T): HA 4.846 4.846 4.641 0.205 RESID 140 (T): C 175.516 175.516 174.872 0.644 RESID 140 (T): CA 59.850 59.850 60.496 -0.646 RESID 140 (T): CB 73.512 73.512 72.244 1.268 RESID 140 (T): H 7.223 7.223 7.867 -0.644 RESID 141 (E): N 120.916 120.916 123.301 -2.385 RESID 141 (E): HA 4.151 4.151 3.851 0.300 RESID 141 (E): C 179.685 179.685 177.703 1.982 RESID 141 (E): CA 60.026 60.026 60.832 -0.806 RESID 141 (E): CB 28.761 28.761 29.519 -0.758 RESID 141 (E): H 9.694 9.694 9.139 0.555 RESID 142 (N): N 118.393 118.393 116.531 1.862 RESID 142 (N): HA 4.463 4.463 4.584 -0.121 RESID 142 (N): C 176.654 176.654 176.673 -0.019 RESID 142 (N): CA 56.306 56.306 55.075 1.231 RESID 142 (N): CB 37.416 37.416 37.771 -0.355 RESID 142 (N): H 8.390 8.390 8.367 0.023 RESID 143 (F): N 116.911 116.911 122.152 -5.241 RESID 143 (F): HA 4.300 4.300 4.284 0.016 RESID 143 (F): C 177.764 177.764 176.728 1.036 RESID 143 (F): CA 61.410 61.410 60.013 1.397 RESID 143 (F): CB 39.996 39.996 39.217 0.779 RESID 143 (F): H 7.857 7.857 8.037 -0.180 RESID 144 (L): N 120.359 120.359 121.245 -0.886 RESID 144 (L): HA 4.113 4.113 3.942 0.171 RESID 144 (L): C 177.076 177.076 178.389 -1.313 RESID 144 (L): CA 57.663 57.663 59.148 -1.485 RESID 144 (L): CB 42.413 42.413 41.011 1.402 RESID 144 (L): H 8.054 8.054 8.701 -0.647 RESID 145 (R): N 116.602 116.602 117.572 -0.970 RESID 145 (R): HA 4.091 4.091 4.083 0.008 RESID 145 (R): C 177.311 177.311 178.798 -1.487 RESID 145 (R): CA 58.679 58.679 58.923 -0.244 RESID 145 (R): CB 31.253 31.253 29.347 1.906 RESID 145 (R): H 7.801 7.801 8.245 -0.444 RESID 146 (D): N 113.741 113.741 119.744 -6.003 RESID 146 (D): HA 4.869 4.869 4.387 0.482 RESID 146 (D): C 177.071 177.071 177.757 -0.686 RESID 146 (D): CA 55.630 55.630 56.946 -1.316 RESID 146 (D): CB 42.599 42.599 40.625 1.974 RESID 146 (D): H 8.356 8.356 7.833 0.523 RESID 147 (T): N 116.904 116.904 115.223 1.681 RESID 147 (T): HA 4.337 4.337 3.921 0.416 RESID 147 (T): C 176.428 176.428 175.513 0.915 RESID 147 (T): CA 65.465 65.465 64.677 0.788 RESID 147 (T): CB 68.835 68.835 68.778 0.057 RESID 147 (T): H 7.740 7.740 7.231 0.509 RESID 148 (W): N 120.338 120.338 121.707 -1.369 RESID 148 (W): HA 3.825 3.825 3.814 0.011 RESID 148 (W): C 176.661 176.661 177.483 -0.822 RESID 148 (W): CA 58.972 58.972 60.578 -1.606 RESID 148 (W): CB 30.748 30.748 29.401 1.347 RESID 148 (W): H 8.245 8.245 8.462 -0.217 RESID 149 (C): N 111.177 111.177 117.226 -6.049 RESID 149 (C): HA 4.127 4.127 4.022 0.105 RESID 149 (C): C 174.065 174.065 176.123 -2.058 RESID 149 (C): CA 58.482 58.482 61.725 -3.243 RESID 149 (C): CB 26.987 26.987 28.242 -1.255 RESID 149 (C): H 7.045 7.045 7.454 -0.409 RESID 150 (N): N 118.034 118.034 118.772 -0.738 RESID 150 (N): HA 5.218 5.218 4.417 0.801 RESID 150 (N): C 175.839 175.839 177.838 -1.999 RESID 150 (N): CA 53.355 53.355 56.041 -2.686 RESID 150 (N): CB 40.393 40.393 38.248 2.146 RESID 150 (N): H 7.589 7.589 7.412 0.177 RESID 151 (F): N 122.427 122.427 118.987 3.440 RESID 151 (F): HA 3.886 3.886 4.714 -0.828 RESID 151 (F): CA 61.683 61.683 58.228 3.455 RESID 151 (F): CB 37.439 37.439 38.063 -0.624 RESID 151 (F): H 7.857 7.857 8.436 -0.579 RESID 152 (Q): N 109.068 109.068 119.065 -9.997 RESID 152 (Q): HA 3.904 3.904 3.841 0.063 RESID 152 (Q): C 175.732 175.732 178.046 -2.314 RESID 152 (Q): CA 57.067 57.067 58.575 -1.508 RESID 152 (Q): CB 27.431 27.431 28.605 -1.174 RESID 152 (Q): H 7.641 7.641 7.594 0.047 RESID 153 (F): N 117.576 117.576 117.200 0.376 RESID 153 (F): HA 4.410 4.410 4.401 0.009 RESID 153 (F): C 174.659 174.659 175.751 -1.092 RESID 153 (F): CA 57.631 57.631 60.141 -2.510 RESID 153 (F): CB 38.362 38.362 40.200 -1.837 RESID 153 (F): H 6.917 6.917 7.607 -0.690 RESID 154 (Y): N 120.952 120.952 118.515 2.437 RESID 154 (Y): HA 4.734 4.734 4.899 -0.165 RESID 154 (Y): C 175.226 175.226 176.358 -1.132 RESID 154 (Y): CA 58.430 58.430 54.951 3.479 RESID 154 (Y): CB 38.287 38.287 37.693 0.594 RESID 154 (Y): H 7.742 7.742 7.563 0.179 RESID 155 (T): N 119.999 119.999 119.983 0.016 RESID 155 (T): HA 3.791 3.791 4.043 -0.252 RESID 155 (T): C 176.811 176.811 175.937 0.874 RESID 155 (T): CA 66.374 66.374 64.271 2.103 RESID 155 (T): CB 69.285 69.285 68.885 0.401 RESID 155 (T): H 8.908 8.908 8.710 0.198 RESID 156 (S): N 119.594 119.594 116.056 3.538 RESID 156 (S): HA 4.382 4.382 4.315 0.067 RESID 156 (S): C 176.859 176.859 176.064 0.795 RESID 156 (S): CA 62.313 62.313 60.603 1.710 RESID 156 (S): CB 62.501 62.501 62.991 -0.490 RESID 156 (S): H 9.186 9.186 8.093 1.093 RESID 157 (L): N 122.924 122.924 122.007 0.917 RESID 157 (L): HA 3.933 3.933 4.216 -0.283 RESID 157 (L): C 178.537 178.537 177.641 0.896 RESID 157 (L): CA 58.194 58.194 56.668 1.526 RESID 157 (L): CB 41.231 41.231 41.590 -0.359 RESID 157 (L): H 7.734 7.734 8.156 -0.422 RESID 158 (M): N 116.451 116.451 116.580 -0.129 RESID 158 (M): HA 4.510 4.510 3.984 0.526 RESID 158 (M): C 179.292 179.292 177.536 1.756 RESID 158 (M): CA 56.193 56.193 57.440 -1.247 RESID 158 (M): H 8.366 8.366 7.433 0.933 RESID 159 (N): N 118.316 118.316 118.840 -0.524 RESID 159 (N): HA 4.569 4.569 4.550 0.019 RESID 159 (N): C 177.766 177.766 177.612 0.154 RESID 159 (N): CA 56.009 56.009 55.792 0.217 RESID 159 (N): CB 36.843 36.843 38.175 -1.332 RESID 159 (N): H 8.534 8.534 7.897 0.637 RESID 160 (S): N 115.660 115.660 116.783 -1.123 RESID 160 (S): HA 4.580 4.580 4.354 0.226 RESID 160 (S): C 180.435 180.435 176.126 4.309 RESID 160 (S): CA 61.615 61.615 61.410 0.205 RESID 160 (S): CB 62.656 62.656 62.766 -0.110 RESID 160 (S): H 8.154 8.154 7.843 0.311 RESID 161 (V): N 125.026 125.026 120.543 4.483 RESID 161 (V): HA 3.579 3.579 3.845 -0.266 RESID 161 (V): C 176.113 176.113 176.291 -0.178 RESID 161 (V): CA 67.327 67.327 65.468 1.859 RESID 161 (V): CB 31.640 31.640 31.470 0.170 RESID 161 (V): H 8.861 8.861 7.384 1.477 RESID 162 (N): N 114.341 114.341 115.731 -1.390 RESID 162 (N): HA 4.817 4.817 4.697 0.120 RESID 162 (N): C 174.019 174.019 175.137 -1.118 RESID 162 (N): CA 53.401 53.401 53.449 -0.048 RESID 162 (N): CB 38.448 38.448 39.125 -0.677 RESID 162 (N): H 8.116 8.116 8.089 0.027 RESID 163 (R): N 115.305 115.305 116.575 -1.270 RESID 163 (R): HA 4.288 4.288 4.149 0.139 RESID 163 (R): C 176.343 176.343 175.958 0.385 RESID 163 (R): CA 57.698 57.698 56.828 0.870 RESID 163 (R): CB 27.739 27.739 26.641 1.098 RESID 163 (R): H 8.291 8.291 8.239 0.052 RESID 164 (Q): N 114.381 114.381 118.691 -4.310 RESID 164 (Q): HA 4.614 4.614 4.237 0.377 RESID 164 (Q): C 175.660 175.660 176.631 -0.971 RESID 164 (Q): CA 54.464 54.464 56.931 -2.467 RESID 164 (Q): CB 30.278 30.278 29.315 0.963 RESID 164 (Q): H 8.823 8.823 8.368 0.455 RESID 165 (H): N 123.565 123.565 112.903 10.662 RESID 165 (H): HA 4.237 4.237 4.760 -0.523 RESID 165 (H): C 176.474 176.474 174.983 1.491 RESID 165 (H): CA 57.096 57.096 55.108 1.988 RESID 165 (H): CB 31.549 31.549 30.071 1.478 RESID 165 (H): H 8.008 8.008 8.729 -0.721 RESID 166 (K): N 126.909 126.909 120.292 6.617 RESID 166 (K): HA 4.000 4.000 4.188 -0.188 RESID 166 (K): C 177.153 177.153 176.646 0.507 RESID 166 (K): CA 59.046 59.046 54.860 4.186 RESID 166 (K): CB 33.665 33.665 33.449 0.216 RESID 166 (K): H 8.320 8.320 7.605 0.715 RESID 167 (Y): N 113.200 113.200 120.808 -7.608 RESID 167 (Y): HA 5.097 5.097 4.106 0.991 RESID 167 (Y): C 172.019 172.019 175.871 -3.852 RESID 167 (Y): CA 57.352 57.352 60.658 -3.306 RESID 167 (Y): CB 39.241 39.241 38.952 0.289 RESID 167 (Y): H 9.807 9.807 8.975 0.832 RESID 168 (N): N 125.160 125.160 112.856 12.304 RESID 168 (N): HA 5.260 5.260 4.368 0.892 RESID 168 (N): C 174.604 174.604 173.756 0.848 RESID 168 (N): CA 52.756 52.756 52.725 0.031 RESID 168 (N): CB 43.056 43.056 39.751 3.305 RESID 168 (N): H 7.910 7.910 8.170 -0.260 RESID 169 (S): N 117.630 117.630 113.970 3.660 RESID 169 (S): HA 4.913 4.913 4.721 0.192 RESID 169 (S): C 173.136 173.136 172.897 0.239 RESID 169 (S): CA 57.629 57.629 57.603 0.026 RESID 169 (S): CB 65.921 65.921 66.753 -0.832 RESID 169 (S): H 7.778 7.778 8.149 -0.371 RESID 170 (V): N 120.328 120.328 120.610 -0.282 RESID 170 (V): HA 5.092 5.092 4.841 0.251 RESID 170 (V): C 175.461 175.461 174.660 0.801 RESID 170 (V): CA 60.171 60.171 61.395 -1.224 RESID 170 (V): CB 33.668 33.668 34.436 -0.768 RESID 170 (V): H 8.203 8.203 8.650 -0.447 RESID 171 (I): N 123.237 123.237 126.010 -2.773 RESID 171 (I): HA 4.711 4.711 4.737 -0.026 RESID 171 (I): C 174.028 174.028 173.360 0.668 RESID 171 (I): CA 56.099 56.099 57.868 -1.769 RESID 171 (I): CB 40.482 40.482 42.972 -2.490 RESID 171 (I): H 9.012 9.012 9.276 -0.264 RESID 172 (P): HA 4.595 4.595 4.768 -0.173 RESID 172 (P): C 174.587 174.587 176.076 -1.489 RESID 172 (P): CA 62.498 62.498 62.284 0.214 RESID 172 (P): CB 32.485 32.485 31.370 1.115 RESID 173 (M): N 123.316 123.316 127.032 -3.716 RESID 173 (M): HA 5.487 5.487 4.907 0.580 RESID 173 (M): C 173.766 173.766 174.784 -1.018 RESID 173 (M): CA 53.912 53.912 55.368 -1.456 RESID 173 (M): CB 36.600 36.600 35.684 0.916 RESID 173 (M): H 9.082 9.082 8.267 0.815 RESID 174 (R): N 127.500 127.500 123.040 4.460 RESID 174 (R): HA 5.000 5.000 4.951 0.049 RESID 174 (R): C 173.940 173.940 173.595 0.345 RESID 174 (R): CA 52.954 52.954 52.574 0.380 RESID 174 (R): CB 30.546 30.546 32.385 -1.839 RESID 174 (R): H 8.822 8.822 8.907 -0.085 RESID 175 (P): HA 4.744 4.744 4.997 -0.253 RESID 175 (P): C 175.505 175.505 176.732 -1.227 RESID 175 (P): CA 61.837 61.837 61.783 0.054 RESID 175 (P): CB 33.332 33.332 32.921 0.411 RESID 176 (L): N 115.861 115.861 119.268 -3.407 RESID 176 (L): HA 3.674 3.674 4.441 -0.767 RESID 176 (L): C 177.418 177.418 178.395 -0.977 RESID 176 (L): CA 57.282 57.282 56.213 1.069 RESID 176 (L): CB 43.799 43.799 41.016 2.783 RESID 176 (L): H 8.092 8.092 8.490 -0.398 RESID 177 (N): N 110.979 110.979 117.220 -6.241 RESID 177 (N): HA 4.731 4.731 4.508 0.223 RESID 177 (N): C 173.079 173.079 175.521 -2.442 RESID 177 (N): CA 52.423 52.423 54.301 -1.878 RESID 177 (N): CB 39.418 39.418 38.393 1.025 RESID 177 (N): H 7.181 7.181 8.500 -1.319 RESID 178 (N): N 117.997 117.997 117.214 0.783 RESID 178 (N): HA 4.367 4.367 5.045 -0.678 RESID 178 (N): CA 53.426 53.426 51.283 2.143 RESID 178 (N): CB 38.787 38.787 40.150 -1.363 RESID 178 (N): H 9.052 9.052 7.915 1.137 RESID 179 (P): HA 4.430 4.430 4.392 0.038 RESID 179 (P): C 177.073 177.073 175.342 1.731 RESID 179 (P): CA 62.810 62.810 62.542 0.268 RESID 179 (P): CB 31.286 31.286 32.642 -1.356 RESID 180 (L): N 123.894 123.894 123.640 0.254 RESID 180 (L): HA 4.309 4.309 4.708 -0.399 RESID 180 (L): C 174.352 174.352 174.977 -0.625 RESID 180 (L): CA 51.976 51.976 52.031 -0.055 RESID 180 (L): CB 43.561 43.561 44.620 -1.059 RESID 180 (L): H 7.873 7.873 8.220 -0.347 RESID 181 (P): HA 4.406 4.406 4.689 -0.283 RESID 181 (P): C 178.584 178.584 177.305 1.279 RESID 181 (P): CA 63.248 63.248 62.204 1.044 RESID 181 (P): CB 32.570 32.570 32.456 0.114 RESID 182 (R): N 126.222 126.222 120.252 5.970 RESID 182 (R): HA 3.709 3.709 4.007 -0.298 RESID 182 (R): C 179.685 179.685 178.106 1.579 RESID 182 (R): CA 60.639 60.639 58.947 1.692 RESID 182 (R): CB 29.946 29.946 29.641 0.305 RESID 182 (R): H 9.236 9.236 8.658 0.578 RESID 183 (E): N 117.101 117.101 118.631 -1.530 RESID 183 (E): HA 4.152 4.152 4.145 0.007 RESID 183 (E): C 176.838 176.838 177.135 -0.297 RESID 183 (E): CA 58.799 58.799 58.319 0.480 RESID 183 (E): CB 28.263 28.263 28.954 -0.691 RESID 183 (E): H 9.859 9.859 8.895 0.964 RESID 184 (R): N 117.188 117.188 116.822 0.366 RESID 184 (R): HA 4.338 4.338 4.645 -0.307 RESID 184 (R): C 175.299 175.299 175.552 -0.253 RESID 184 (R): CA 55.164 55.164 55.027 0.137 RESID 184 (R): CB 30.712 30.712 31.943 -1.231 RESID 184 (R): H 7.453 7.453 7.499 -0.046 RESID 185 (T): N 118.284 118.284 117.968 0.316 RESID 185 (T): HA 3.847 3.847 4.434 -0.587 RESID 185 (T): C 172.217 172.217 172.441 -0.224 RESID 185 (T): CA 62.037 62.037 60.101 1.936 RESID 185 (T): CB 69.518 69.518 69.317 0.201 RESID 185 (T): H 7.395 7.395 7.529 -0.134 RESID 186 (P): HA 4.127 4.127 4.418 -0.291 RESID 186 (P): CA 62.876 62.876 61.481 1.395 RESID 186 (P): CB 32.646 32.646 31.900 0.746 RESID 187 (F): N 125.626 125.626 116.009 9.617 RESID 187 (F): HA 4.051 4.051 4.430 -0.379 RESID 187 (F): C 178.110 178.110 175.786 2.324 RESID 187 (F): CA 62.064 62.064 59.492 2.572 RESID 187 (F): CB 38.873 38.873 37.556 1.317 RESID 187 (F): H 8.787 8.787 7.891 0.896 RESID 188 (A): N 118.568 118.568 122.785 -4.217 RESID 188 (A): HA 4.076 4.076 4.572 -0.496 RESID 188 (A): C 178.312 178.312 179.756 -1.444 RESID 188 (A): CA 54.355 54.355 54.130 0.225 RESID 188 (A): CB 18.958 18.958 19.165 -0.207 RESID 188 (A): H 9.102 9.102 7.889 1.213 RESID 189 (L): N 109.912 109.912 120.625 -10.713 RESID 189 (L): HA 4.397 4.397 4.044 0.353 RESID 189 (L): C 177.467 177.467 178.820 -1.353 RESID 189 (L): CA 53.435 53.435 57.485 -4.050 RESID 189 (L): CB 41.928 41.928 41.632 0.296 RESID 189 (L): H 7.448 7.448 7.993 -0.545 RESID 190 (Q): N 118.822 118.822 117.527 1.295 RESID 190 (Q): HA 4.063 4.063 4.168 -0.105 RESID 190 (Q): C 176.574 176.574 176.649 -0.075 RESID 190 (Q): CA 57.898 57.898 58.135 -0.236 RESID 190 (Q): CB 28.201 28.201 28.611 -0.410 RESID 190 (Q): H 7.589 7.589 8.319 -0.730 RESID 191 (T): N 107.881 107.881 110.457 -2.576 RESID 191 (T): HA 4.267 4.267 4.513 -0.246 RESID 191 (T): C 173.935 173.935 174.196 -0.261 RESID 191 (T): CA 61.435 61.435 61.534 -0.099 RESID 191 (T): CB 68.910 68.910 69.955 -1.045 RESID 191 (T): H 7.378 7.378 7.549 -0.171 RESID 192 (I): N 120.903 120.903 123.091 -2.188 RESID 192 (I): HA 4.156 4.156 4.261 -0.105 RESID 192 (I): C 175.244 175.244 175.120 0.124 RESID 192 (I): CA 60.808 60.808 60.073 0.735 RESID 192 (I): CB 39.705 39.705 41.444 -1.739 RESID 192 (I): H 7.247 7.247 7.945 -0.698 RESID 193 (N): N 123.645 123.645 123.229 0.416 RESID 193 (N): HA 4.434 4.434 4.575 -0.141 RESID 193 (N): C 173.775 173.775 174.354 -0.579 RESID 193 (N): CA 54.222 54.222 52.695 1.527 RESID 193 (N): CB 38.172 38.172 36.208 1.964 RESID 193 (N): H 8.491 8.491 8.736 -0.245 RESID 194 (A): N 123.573 123.573 122.978 0.595 RESID 194 (A): HA 4.610 4.610 4.336 0.274 RESID 194 (A): C 177.967 177.967 176.698 1.269 RESID 194 (A): CA 50.876 50.876 51.621 -0.745 RESID 194 (A): CB 20.142 20.142 20.270 -0.129 RESID 194 (A): H 8.028 8.028 8.399 -0.371 RESID 195 (L): N 120.688 120.688 122.960 -2.272 RESID 195 (L): HA 4.538 4.538 4.590 -0.052 RESID 195 (L): C 175.857 175.857 175.501 0.356 RESID 195 (L): CA 53.843 53.843 54.392 -0.550 RESID 195 (L): CB 44.325 44.325 43.450 0.875 RESID 195 (L): H 8.592 8.592 8.006 0.586 RESID 196 (E): N 125.671 125.671 125.710 -0.039 RESID 196 (E): HA 4.751 4.751 4.664 0.087 RESID 196 (E): C 175.517 175.517 176.386 -0.869 RESID 196 (E): CA 54.873 54.873 55.567 -0.694 RESID 196 (E): CB 30.224 30.224 31.294 -1.070 RESID 196 (E): H 9.179 9.179 9.021 0.158 RESID 197 (E): N 126.907 126.907 125.620 1.287 RESID 197 (E): HA 2.522 2.522 4.040 -1.518 RESID 197 (E): C 175.709 175.709 177.069 -1.360 RESID 197 (E): CA 58.585 58.585 58.748 -0.163 RESID 197 (E): CB 30.408 30.408 29.697 0.711 RESID 197 (E): H 7.843 7.843 8.494 -0.651 RESID 198 (E): N 113.112 113.112 117.158 -4.046 RESID 198 (E): HA 3.993 3.993 4.204 -0.211 RESID 198 (E): C 176.498 176.498 176.129 0.369 RESID 198 (E): CA 56.136 56.136 56.201 -0.065 RESID 198 (E): CB 29.577 29.577 29.345 0.232 RESID 198 (E): H 8.501 8.501 8.428 0.073 RESID 199 (S): N 114.023 114.023 115.459 -1.436 RESID 199 (S): HA 4.401 4.401 4.581 -0.180 RESID 199 (S): C 177.207 177.207 175.596 1.611 RESID 199 (S): CA 57.608 57.608 56.767 0.841 RESID 199 (S): CB 64.481 64.481 65.043 -0.562 RESID 199 (S): H 7.582 7.582 7.300 0.282 RESID 200 (R): HA 4.259 4.259 4.175 0.084 RESID 200 (R): C 177.821 177.821 177.150 0.671 RESID 200 (R): CA 58.348 58.348 57.906 0.442 RESID 200 (R): CB 29.678 29.678 29.996 -0.318 RESID 201 (G): N 105.077 105.077 105.751 -0.674 RESID 201 (G): C 174.646 174.646 174.599 0.047 RESID 201 (G): CA 44.950 44.950 44.252 0.698 RESID 201 (G): H 8.590 8.590 7.718 0.872 RESID 202 (F): N 122.148 122.148 123.853 -1.705 RESID 202 (F): HA 4.500 4.500 4.753 -0.253 RESID 202 (F): C 172.781 172.781 174.417 -1.636 RESID 202 (F): CA 62.397 62.397 60.216 2.181 RESID 202 (F): CB 36.737 36.737 37.422 -0.686 RESID 202 (F): H 7.728 7.728 8.479 -0.751 RESID 203 (P): HA 3.841 3.841 3.464 0.377 RESID 203 (P): C 178.972 178.972 178.338 0.634 RESID 203 (P): CA 66.509 66.509 65.456 1.053 RESID 203 (P): CB 30.921 30.921 30.679 0.242 RESID 204 (T): N 111.604 111.604 114.840 -3.236 RESID 204 (T): HA 4.007 4.007 3.802 0.205 RESID 204 (T): C 176.296 176.296 176.369 -0.073 RESID 204 (T): CA 65.322 65.322 67.651 -2.329 RESID 204 (T): CB 68.767 68.767 68.240 0.526 RESID 204 (T): H 7.187 7.187 8.077 -0.890 RESID 205 (Q): N 122.378 122.378 120.080 2.298 RESID 205 (Q): HA 3.872 3.872 3.870 0.002 RESID 205 (Q): C 178.210 178.210 178.111 0.099 RESID 205 (Q): CA 58.788 58.788 59.271 -0.483 RESID 205 (Q): CB 28.369 28.369 28.592 -0.223 RESID 205 (Q): H 7.980 7.980 7.998 -0.018 RESID 206 (V): N 118.057 118.057 119.446 -1.389 RESID 206 (V): HA 3.007 3.007 2.839 0.168 RESID 206 (V): C 177.447 177.447 177.890 -0.443 RESID 206 (V): CA 66.858 66.858 66.190 0.668 RESID 206 (V): CB 31.341 31.341 31.006 0.335 RESID 206 (V): H 7.762 7.762 7.503 0.259 RESID 207 (E): N 116.714 116.714 119.359 -2.645 RESID 207 (E): HA 3.834 3.834 3.774 0.060 RESID 207 (E): C 178.298 178.298 177.378 0.920 RESID 207 (E): CA 58.871 58.871 58.803 0.068 RESID 207 (E): CB 29.666 29.666 29.508 0.159 RESID 207 (E): H 7.250 7.250 7.750 -0.500 RESID 208 (R): N 115.850 115.850 117.893 -2.043 RESID 208 (R): HA 3.965 3.965 3.930 0.035 RESID 208 (R): C 178.192 178.192 179.056 -0.864 RESID 208 (R): CA 58.301 58.301 58.788 -0.487 RESID 208 (R): CB 30.529 30.529 30.346 0.183 RESID 208 (R): H 7.682 7.682 7.828 -0.146 RESID 209 (I): N 117.625 117.625 118.790 -1.165 RESID 209 (I): HA 3.590 3.590 3.438 0.152 RESID 209 (I): C 177.825 177.825 176.681 1.144 RESID 209 (I): CA 63.884 63.884 64.027 -0.143 RESID 209 (I): CB 38.937 38.937 37.439 1.498 RESID 209 (I): H 7.666 7.666 7.860 -0.194 RESID 210 (F): N 117.262 117.262 116.569 0.693 RESID 210 (F): HA 3.326 3.326 3.635 -0.309 RESID 210 (F): C 176.470 176.470 174.193 2.277 RESID 210 (F): CA 57.305 57.305 54.266 3.039 RESID 210 (F): CB 36.280 36.280 36.124 0.155 RESID 210 (F): H 7.261 7.261 6.521 0.740 RESID 211 (Q): N 121.574 121.574 120.767 0.807 RESID 211 (Q): HA 4.387 4.387 4.526 -0.139 RESID 211 (Q): C 177.577 177.577 175.941 1.636 RESID 211 (Q): CA 55.401 55.401 54.502 0.899 RESID 211 (Q): CB 30.834 30.834 31.079 -0.245 RESID 211 (Q): H 7.556 7.556 7.381 0.175 RESID 212 (E): N 128.757 128.757 127.343 1.414 RESID 212 (E): HA 4.370 4.370 4.075 0.295 RESID 212 (E): C 178.432 178.432 178.239 0.193 RESID 212 (E): CA 59.697 59.697 60.655 -0.958 RESID 212 (E): CB 29.498 29.498 29.331 0.168 RESID 212 (E): H 9.446 9.446 9.166 0.280 RESID 213 (S): N 112.711 112.711 113.444 -0.733 RESID 213 (S): HA 4.218 4.218 4.299 -0.081 RESID 213 (S): C 177.218 177.218 176.603 0.615 RESID 213 (S): CA 61.335 61.335 60.878 0.457 RESID 213 (S): CB 61.683 61.683 62.842 -1.159 RESID 213 (S): H 9.131 9.131 8.537 0.594 RESID 214 (V): N 124.019 124.019 121.102 2.917 RESID 214 (V): HA 3.996 3.996 4.122 -0.126 RESID 214 (V): C 177.443 177.443 177.489 -0.046 RESID 214 (V): CA 65.703 65.703 64.483 1.220 RESID 214 (V): CB 32.043 32.043 31.881 0.162 RESID 214 (V): H 6.995 6.995 8.153 -1.158 RESID 215 (Y): N 120.541 120.541 122.935 -2.394 RESID 215 (Y): HA 3.784 3.784 4.250 -0.466 RESID 215 (Y): C 176.586 176.586 177.147 -0.561 RESID 215 (Y): CA 62.223 62.223 59.969 2.253 RESID 215 (Y): CB 37.549 37.549 37.929 -0.380 RESID 215 (Y): H 8.264 8.264 8.763 -0.499 RESID 216 (K): N 116.192 116.192 117.688 -1.496 RESID 216 (K): HA 3.807 3.807 3.752 0.055 RESID 216 (K): C 179.735 179.735 179.074 0.661 RESID 216 (K): CA 59.393 59.393 59.903 -0.510 RESID 216 (K): CB 32.062 32.062 31.578 0.484 RESID 216 (K): H 8.624 8.624 8.675 -0.051 RESID 217 (T): N 117.779 117.779 116.098 1.681 RESID 217 (T): HA 3.982 3.982 3.996 -0.014 RESID 217 (T): C 176.848 176.848 176.956 -0.108 RESID 217 (T): CA 66.991 66.991 66.116 0.875 RESID 217 (T): CB 68.827 68.827 68.331 0.496 RESID 217 (T): H 7.903 7.903 8.222 -0.319 RESID 218 (Q): N 121.033 121.033 119.586 1.447 RESID 218 (Q): HA 4.433 4.433 3.992 0.441 RESID 218 (Q): C 177.595 177.595 178.381 -0.786 RESID 218 (Q): CA 58.005 58.005 59.322 -1.317 RESID 218 (Q): H 8.594 8.594 7.812 0.782 RESID 219 (Q): N 120.078 120.078 119.531 0.547 RESID 219 (Q): HA 2.580 2.580 4.091 -1.511 RESID 219 (Q): C 177.808 177.808 178.510 -0.702 RESID 219 (Q): CA 58.582 58.582 58.722 -0.140 RESID 219 (Q): CB 28.480 28.480 27.755 0.725 RESID 219 (Q): H 8.707 8.707 8.479 0.228 RESID 220 (T): N 115.867 115.867 116.787 -0.920 RESID 220 (T): HA 3.797 3.797 3.965 -0.168 RESID 220 (T): C 175.779 175.779 176.780 -1.001 RESID 220 (T): CA 66.862 66.862 66.641 0.221 RESID 220 (T): CB 68.842 68.842 68.537 0.305 RESID 220 (T): H 7.714 7.714 7.559 0.155 RESID 221 (I): N 122.715 122.715 120.896 1.819 RESID 221 (I): HA 3.736 3.736 3.826 -0.090 RESID 221 (I): C 179.258 179.258 177.731 1.527 RESID 221 (I): CA 64.899 64.899 65.222 -0.323 RESID 221 (I): CB 38.134 38.134 37.577 0.557 RESID 221 (I): H 7.260 7.260 8.265 -1.005 RESID 222 (W): N 124.800 124.800 118.443 6.357 RESID 222 (W): HA 3.177 3.177 3.903 -0.726 RESID 222 (W): C 177.809 177.809 175.628 2.181 RESID 222 (W): CA 61.153 61.153 59.010 2.143 RESID 222 (W): CB 26.892 26.892 29.332 -2.440 RESID 222 (W): H 8.346 8.346 7.986 0.360 RESID 223 (K): N 119.636 119.636 118.020 1.616 RESID 223 (K): HA 2.986 2.986 3.878 -0.892 RESID 223 (K): C 178.715 178.715 177.929 0.786 RESID 223 (K): CA 59.402 59.402 58.077 1.325 RESID 223 (K): CB 32.206 32.206 32.934 -0.728 RESID 223 (K): H 8.452 8.452 7.645 0.807 RESID 224 (E): N 117.296 117.296 117.045 0.251 RESID 224 (E): HA 4.000 4.000 4.276 -0.276 RESID 224 (E): C 178.927 178.927 178.342 0.585 RESID 224 (E): CA 58.614 58.614 58.556 0.058 RESID 224 (E): CB 29.631 29.631 29.450 0.181 RESID 224 (E): H 7.671 7.671 8.393 -0.722 RESID 225 (T): N 112.447 112.447 115.584 -3.137 RESID 225 (T): HA 4.154 4.154 4.012 0.142 RESID 225 (T): C 176.056 176.056 176.046 0.010 RESID 225 (T): CA 64.515 64.515 65.024 -0.509 RESID 225 (T): CB 69.687 69.687 68.371 1.316 RESID 225 (T): H 7.949 7.949 7.785 0.164 RESID 226 (R): N 120.816 120.816 117.947 2.869 RESID 226 (R): HA 4.017 4.017 4.276 -0.259 RESID 226 (R): C 177.150 177.150 177.920 -0.770 RESID 226 (R): CA 56.576 56.576 58.372 -1.796 RESID 226 (R): CB 29.396 29.396 29.623 -0.227 RESID 226 (R): H 7.706 7.706 8.045 -0.339 RESID 227 (N): N 117.114 117.114 119.670 -2.556 RESID 227 (N): HA 4.503 4.503 4.593 -0.090 RESID 227 (N): C 175.792 175.792 177.159 -1.367 RESID 227 (N): CA 54.251 54.251 55.662 -1.411 RESID 227 (N): CB 38.374 38.374 39.228 -0.854 RESID 227 (N): H 7.918 7.918 8.245 -0.327 RESID 228 (M): N 118.843 118.843 118.202 0.641 RESID 228 (M): HA 4.364 4.364 4.096 0.268 RESID 228 (M): C 176.832 176.832 178.462 -1.630 RESID 228 (M): CA 56.543 56.543 59.306 -2.763 RESID 228 (M): CB 32.819 32.819 32.501 0.318 RESID 228 (M): H 7.867 7.867 7.637 0.230 RESID 229 (V): N 119.761 119.761 116.307 3.454 RESID 229 (V): HA 3.970 3.970 4.018 -0.048 RESID 229 (V): C 176.577 176.577 178.121 -1.544 RESID 229 (V): CA 63.330 63.330 65.852 -2.522 RESID 229 (V): CB 32.487 32.487 30.931 1.556 RESID 229 (V): H 7.869 7.869 7.525 0.344 RESID 230 (Q): N 122.017 122.017 118.817 3.200 RESID 230 (Q): HA 4.254 4.254 4.156 0.098 RESID 230 (Q): CA 56.242 56.242 57.648 -1.405 RESID 230 (Q): CB 29.082 29.082 28.587 0.495 RESID 230 (Q): H 8.268 8.268 7.600 0.668 RESID 231 (R): HA 4.303 4.303 4.383 -0.080 RESID 231 (R): C 176.603 176.603 176.622 -0.019 RESID 231 (R): CA 56.628 56.628 57.492 -0.864 RESID 232 (Q): N 118.383 118.383 118.737 -0.354 RESID 232 (Q): HA 4.229 4.229 4.482 -0.253 RESID 232 (Q): C 175.761 175.761 174.229 1.532 RESID 232 (Q): CA 56.467 56.467 55.761 0.706 RESID 232 (Q): CB 28.828 28.828 29.713 -0.885 RESID 232 (Q): H 8.440 8.440 7.964 0.476 RESID 233 (F): N 120.873 120.873 119.341 1.532 RESID 233 (F): HA 4.622 4.622 4.708 -0.086 RESID 233 (F): C 174.973 174.973 172.965 2.008 RESID 233 (F): CA 57.700 57.700 57.416 0.284 RESID 233 (F): CB 39.624 39.624 42.044 -2.420 RESID 233 (F): H 8.246 8.246 7.812 0.434 RESID 234 (I): N 123.474 123.474 118.680 4.794 RESID 234 (I): HA 4.104 4.104 4.378 -0.274 RESID 234 (I): C 174.487 174.487 174.691 -0.204 RESID 234 (I): CA 60.915 60.915 59.561 1.354 RESID 234 (I): CB 38.948 38.948 40.936 -1.988 RESID 234 (I): H 7.993 7.993 7.183 0.810 N HA C CA CB H RESID 72 (L): 2.218 -0.160 -0.505 -0.612 0.332 0.314 RESID 73 (G): 3.093 ----- -0.606 0.072 ----- 0.483 RESID 74 (S): -0.703 0.033 0.214 0.561 -0.484 0.556 RESID 75 (E): 0.705 0.151 1.029 -1.021 0.061 0.196 RESID 76 (E): -1.260 -0.212 0.723 0.684 -0.413 -0.122 RESID 77 (V): -2.614 -0.308 -0.450 0.212 0.329 -0.225 RESID 78 (F): 6.573 -0.759 -0.265 -2.411 -0.772 -0.295 RESID 79 (L): 8.025 -0.158 -0.045 -1.152 -0.734 0.109 RESID 80 (K): -1.206 -0.126 0.270 4.004 -2.598 0.145 RESID 81 (F): -9.609 1.745 0.186 -1.543 2.537 -0.901 RESID 82 (V): ----- 0.627 2.852 1.702 0.793 0.042 RESID 83 (I): 0.799 0.788 0.464 0.822 -0.830 1.247 RESID 84 (L): 3.779 0.535 0.049 -0.442 0.369 1.836 RESID 85 (H): ----- 0.951 -0.269 -2.527 3.439 0.827 RESID 86 (A): 1.981 -0.004 4.586 1.285 -2.243 1.510 RESID 87 (E): 9.849 0.084 2.067 1.654 -0.249 1.259 RESID 88 (D): -1.183 0.237 -1.226 0.327 0.146 0.751 RESID 89 (D): -1.154 0.575 -0.639 -0.416 2.138 -0.465 RESID 90 (T): 3.002 -0.267 -1.335 2.645 0.244 0.260 RESID 91 (D): -0.338 0.046 0.895 -0.340 -1.044 -0.084 RESID 92 (E): 4.439 0.598 -0.342 -1.129 0.386 -0.399 RESID 93 (A): -0.471 -0.238 -0.655 0.665 -0.479 0.859 RESID 94 (L): -0.801 0.066 -0.101 -0.007 0.155 0.703 RESID 95 (R): 1.858 0.048 1.618 1.388 -0.036 -0.459 RESID 96 (V): 0.980 -0.259 -0.805 0.152 -0.293 0.564 RESID 97 (Q): 2.403 -0.206 -0.525 1.216 0.002 0.464 RESID 98 (N): -2.116 -0.205 -0.996 0.531 -1.184 0.195 RESID 99 (L): 2.389 0.212 0.842 0.889 0.972 0.491 RESID 100 (L): -2.397 -0.083 0.497 0.658 -0.836 -0.446 RESID 101 (Q): -1.124 -0.088 2.521 3.310 2.730 0.704 RESID 102 (D): -2.423 -0.042 1.478 1.412 -1.862 1.058 RESID 103 (D): -0.954 0.337 0.782 0.150 -0.870 -0.273 RESID 104 (F): -2.386 -0.037 -0.188 1.557 -0.235 -0.000 RESID 105 (G): -1.176 ----- -0.266 2.301 ----- -1.590 RESID 106 (I): 1.491 -0.260 -1.815 0.282 1.563 0.331 RESID 107 (K): -1.002 -0.269 ----- 0.670 2.498 0.065 RESID 108 (P): ----- 0.184 -0.918 -0.700 2.086 ----- RESID 109 (G): 2.379 ----- -1.150 -0.652 ----- -0.173 RESID 110 (I): -8.281 0.307 1.270 0.885 1.825 -1.116 RESID 111 (I): -3.523 0.967 1.919 0.110 -0.700 0.328 RESID 112 (F): 4.718 -0.191 1.757 2.720 0.237 1.404 RESID 113 (A): ----- -0.211 ----- 1.174 0.655 1.730 RESID 114 (E): ----- 0.008 0.195 0.197 -0.049 0.210 RESID 115 (M): -0.312 -0.064 -0.177 0.418 -1.529 0.364 RESID 116 (P): ----- -0.183 1.428 0.579 1.329 ----- RESID 117 (H): ----- 0.104 2.340 -0.082 -1.120 0.701 RESID 118 (G): -2.123 ----- ----- -0.106 ----- -0.245 RESID 119 (R): -5.192 ----- ----- ----- ----- 0.072 RESID 120 (Q): ----- ----- ----- ----- 0.714 -0.524 RESID 121 (H): ----- -0.095 ----- 1.461 -1.356 ----- RESID 122 (L): -0.148 -0.240 ----- 1.527 1.186 0.160 RESID 123 (Q): -0.387 ----- ----- ----- 0.639 0.563 RESID 124 (N): ----- -0.640 ----- ----- ----- ----- RESID 125 (L): ----- -0.818 0.367 0.088 -0.612 ----- RESID 126 (D): -1.133 0.020 1.787 1.164 -0.322 -0.634 RESID 127 (D): ----- 0.061 ----- -0.235 -1.186 ----- RESID 128 (A): ----- -0.452 ----- 0.336 -1.355 ----- RESID 129 (V): -1.803 1.338 ----- -0.659 1.205 0.588 RESID 130 (N): ----- -0.610 ----- ----- 2.144 -0.346 RESID 131 (G): ----- ----- -0.714 0.256 ----- ----- RESID 132 (S): -1.817 0.233 0.331 -1.681 1.675 0.282 RESID 133 (A): -0.823 0.221 2.757 1.842 -1.260 -1.204 RESID 134 (W): 0.541 0.809 3.363 2.276 0.848 0.449 RESID 135 (T): 10.782 0.211 0.266 1.490 -1.042 0.397 RESID 136 (I): 1.792 -0.093 -0.602 -1.494 0.755 1.443 RESID 137 (L): -2.821 0.204 -1.906 -0.859 -1.257 -0.070 RESID 138 (L): 0.804 0.395 -2.043 0.898 1.579 0.447 RESID 139 (L): -1.953 -0.681 -1.675 1.335 -0.434 0.692 RESID 140 (T): -2.209 0.205 0.644 -0.646 1.268 -0.644 RESID 141 (E): -2.385 0.300 1.982 -0.806 -0.758 0.555 RESID 142 (N): 1.862 -0.121 -0.019 1.231 -0.355 0.023 RESID 143 (F): -5.241 0.016 1.036 1.397 0.779 -0.180 RESID 144 (L): -0.886 0.171 -1.313 -1.485 1.402 -0.647 RESID 145 (R): -0.970 0.008 -1.487 -0.244 1.906 -0.444 RESID 146 (D): -6.003 0.482 -0.686 -1.316 1.974 0.523 RESID 147 (T): 1.681 0.416 0.915 0.788 0.057 0.509 RESID 148 (W): -1.369 0.011 -0.822 -1.606 1.347 -0.217 RESID 149 (C): -6.049 0.105 -2.058 -3.243 -1.255 -0.409 RESID 150 (N): -0.738 0.801 -1.999 -2.686 2.146 0.177 RESID 151 (F): 3.440 -0.828 ----- 3.455 -0.624 -0.579 RESID 152 (Q): -9.997 0.063 -2.314 -1.508 -1.174 0.047 RESID 153 (F): 0.376 0.009 -1.092 -2.510 -1.837 -0.690 RESID 154 (Y): 2.437 -0.165 -1.132 3.479 0.594 0.179 RESID 155 (T): 0.016 -0.252 0.874 2.103 0.401 0.198 RESID 156 (S): 3.538 0.067 0.795 1.710 -0.490 1.093 RESID 157 (L): 0.917 -0.283 0.896 1.526 -0.359 -0.422 RESID 158 (M): -0.129 0.526 1.756 -1.247 ----- 0.933 RESID 159 (N): -0.524 0.019 0.154 0.217 -1.332 0.637 RESID 160 (S): -1.123 0.226 4.309 0.205 -0.110 0.311 RESID 161 (V): 4.483 -0.266 -0.178 1.859 0.170 1.477 RESID 162 (N): -1.390 0.120 -1.118 -0.048 -0.677 0.027 RESID 163 (R): -1.270 0.139 0.385 0.870 1.098 0.052 RESID 164 (Q): -4.310 0.377 -0.971 -2.467 0.963 0.455 RESID 165 (H): 10.662 -0.523 1.491 1.988 1.478 -0.721 RESID 166 (K): 6.617 -0.188 0.507 4.186 0.216 0.715 RESID 167 (Y): -7.608 0.991 -3.852 -3.306 0.289 0.832 RESID 168 (N): 12.304 0.892 0.848 0.031 3.305 -0.260 RESID 169 (S): 3.660 0.192 0.239 0.026 -0.832 -0.371 RESID 170 (V): -0.282 0.251 0.801 -1.224 -0.768 -0.447 RESID 171 (I): -2.773 -0.026 0.668 -1.769 -2.490 -0.264 RESID 172 (P): ----- -0.173 -1.489 0.214 1.115 ----- RESID 173 (M): -3.716 0.580 -1.018 -1.456 0.916 0.815 RESID 174 (R): 4.460 0.049 0.345 0.380 -1.839 -0.085 RESID 175 (P): ----- -0.253 -1.227 0.054 0.411 ----- RESID 176 (L): -3.407 -0.767 -0.977 1.069 2.783 -0.398 RESID 177 (N): -6.241 0.223 -2.442 -1.878 1.025 -1.319 RESID 178 (N): 0.783 -0.678 ----- 2.143 -1.363 1.137 RESID 179 (P): ----- 0.038 1.731 0.268 -1.356 ----- RESID 180 (L): 0.254 -0.399 -0.625 -0.055 -1.059 -0.347 RESID 181 (P): ----- -0.283 1.279 1.044 0.114 ----- RESID 182 (R): 5.970 -0.298 1.579 1.692 0.305 0.578 RESID 183 (E): -1.530 0.007 -0.297 0.480 -0.691 0.964 RESID 184 (R): 0.366 -0.307 -0.253 0.137 -1.231 -0.046 RESID 185 (T): 0.316 -0.587 -0.224 1.936 0.201 -0.134 RESID 186 (P): ----- -0.291 ----- 1.395 0.746 ----- RESID 187 (F): 9.617 -0.379 2.324 2.572 1.317 0.896 RESID 188 (A): -4.217 -0.496 -1.444 0.225 -0.207 1.213 RESID 189 (L): -10.713 0.353 -1.353 -4.050 0.296 -0.545 RESID 190 (Q): 1.295 -0.105 -0.075 -0.236 -0.410 -0.730 RESID 191 (T): -2.576 -0.246 -0.261 -0.099 -1.045 -0.171 RESID 192 (I): -2.188 -0.105 0.124 0.735 -1.739 -0.698 RESID 193 (N): 0.416 -0.141 -0.579 1.527 1.964 -0.245 RESID 194 (A): 0.595 0.274 1.269 -0.745 -0.129 -0.371 RESID 195 (L): -2.272 -0.052 0.356 -0.550 0.875 0.586 RESID 196 (E): -0.039 0.087 -0.869 -0.694 -1.070 0.158 RESID 197 (E): 1.287 -1.518 -1.360 -0.163 0.711 -0.651 RESID 198 (E): -4.046 -0.211 0.369 -0.065 0.232 0.073 RESID 199 (S): -1.436 -0.180 1.611 0.841 -0.562 0.282 RESID 200 (R): ----- 0.084 0.671 0.442 -0.318 ----- RESID 201 (G): -0.674 ----- 0.047 0.698 ----- 0.872 RESID 202 (F): -1.705 -0.253 -1.636 2.181 -0.686 -0.751 RESID 203 (P): ----- 0.377 0.634 1.053 0.242 ----- RESID 204 (T): -3.236 0.205 -0.073 -2.329 0.526 -0.890 RESID 205 (Q): 2.298 0.002 0.099 -0.483 -0.223 -0.018 RESID 206 (V): -1.389 0.168 -0.443 0.668 0.335 0.259 RESID 207 (E): -2.645 0.060 0.920 0.068 0.159 -0.500 RESID 208 (R): -2.043 0.035 -0.864 -0.487 0.183 -0.146 RESID 209 (I): -1.165 0.152 1.144 -0.143 1.498 -0.194 RESID 210 (F): 0.693 -0.309 2.277 3.039 0.155 0.740 RESID 211 (Q): 0.807 -0.139 1.636 0.899 -0.245 0.175 RESID 212 (E): 1.414 0.295 0.193 -0.958 0.168 0.280 RESID 213 (S): -0.733 -0.081 0.615 0.457 -1.159 0.594 RESID 214 (V): 2.917 -0.126 -0.046 1.220 0.162 -1.158 RESID 215 (Y): -2.394 -0.466 -0.561 2.253 -0.380 -0.499 RESID 216 (K): -1.496 0.055 0.661 -0.510 0.484 -0.051 RESID 217 (T): 1.681 -0.014 -0.108 0.875 0.496 -0.319 RESID 218 (Q): 1.447 0.441 -0.786 -1.317 ----- 0.782 RESID 219 (Q): 0.547 -1.511 -0.702 -0.140 0.725 0.228 RESID 220 (T): -0.920 -0.168 -1.001 0.221 0.305 0.155 RESID 221 (I): 1.819 -0.090 1.527 -0.323 0.557 -1.005 RESID 222 (W): 6.357 -0.726 2.181 2.143 -2.440 0.360 RESID 223 (K): 1.616 -0.892 0.786 1.325 -0.728 0.807 RESID 224 (E): 0.251 -0.276 0.585 0.058 0.181 -0.722 RESID 225 (T): -3.137 0.142 0.010 -0.509 1.316 0.164 RESID 226 (R): 2.869 -0.259 -0.770 -1.796 -0.227 -0.339 RESID 227 (N): -2.556 -0.090 -1.367 -1.411 -0.854 -0.327 RESID 228 (M): 0.641 0.268 -1.630 -2.763 0.318 0.230 RESID 229 (V): 3.454 -0.048 -1.544 -2.522 1.556 0.344 RESID 230 (Q): 3.200 0.098 ----- -1.405 0.495 0.668 RESID 231 (R): ----- -0.080 -0.019 -0.864 ----- ----- RESID 232 (Q): -0.354 -0.253 1.532 0.706 -0.885 0.476 RESID 233 (F): 1.532 -0.086 2.008 0.284 -2.420 0.434 RESID 234 (I): 4.794 -0.274 -0.204 1.354 -1.988 0.810 DATA CS_STAT_INFO N RMS: 3.731 ppm Count: 140 Average Difference: -0.036 +/- 3.745 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 167 Average Difference: 0.029 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 1.335 ppm Count: 147 Average Difference: -0.146 +/- 1.332 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 159 Average Difference: -0.243 +/- 1.469 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 153 Average Difference: -0.072 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 147 Average Difference: -0.137 +/- 0.640 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.936 -0.468 RESID 71 (P): C 176.962 176.962 176.510 0.452 RESID 71 (P): CA 63.105 63.105 62.311 0.794 RESID 71 (P): CB 32.338 32.338 33.436 -1.098 RESID 72 (L): N 122.020 122.020 118.713 3.307 RESID 72 (L): HA 4.351 4.351 4.593 -0.242 RESID 72 (L): C 177.920 177.920 178.169 -0.249 RESID 72 (L): CA 55.418 55.418 57.391 -1.973 RESID 72 (L): CB 42.186 42.186 41.564 0.622 RESID 72 (L): H 8.595 8.595 8.611 -0.016 RESID 73 (G): N 110.197 110.197 105.957 4.240 RESID 73 (G): C 174.348 174.348 175.139 -0.791 RESID 73 (G): CA 45.334 45.334 45.177 0.157 RESID 73 (G): H 8.542 8.542 8.184 0.358 RESID 74 (S): N 115.475 115.475 114.408 1.067 RESID 74 (S): HA 4.450 4.450 4.333 0.117 RESID 74 (S): C 174.565 174.565 173.985 0.580 RESID 74 (S): CA 58.570 58.570 58.406 0.164 RESID 74 (S): CB 63.898 63.898 62.839 1.060 RESID 74 (S): H 8.229 8.229 8.050 0.179 RESID 75 (E): N 122.107 122.107 120.364 1.743 RESID 75 (E): HA 4.368 4.368 4.062 0.306 RESID 75 (E): C 176.281 176.281 176.051 0.230 RESID 75 (E): CA 56.552 56.552 57.678 -1.126 RESID 75 (E): CB 30.276 30.276 30.070 0.206 RESID 75 (E): H 8.566 8.566 8.007 0.559 RESID 76 (E): N 122.031 122.031 124.236 -2.205 RESID 76 (E): HA 4.438 4.438 4.605 -0.167 RESID 76 (E): C 175.709 175.709 175.218 0.491 RESID 76 (E): CA 56.644 56.644 55.874 0.770 RESID 76 (E): CB 30.639 30.639 31.329 -0.690 RESID 76 (E): H 8.454 8.454 8.543 -0.089 RESID 77 (V): N 121.821 121.821 124.299 -2.478 RESID 77 (V): HA 4.201 4.201 4.359 -0.158 RESID 77 (V): C 173.726 173.726 174.337 -0.611 RESID 77 (V): CA 61.275 61.275 60.840 0.435 RESID 77 (V): CB 34.463 34.463 35.274 -0.811 RESID 77 (V): H 8.307 8.307 8.204 0.103 RESID 78 (F): N 127.881 127.881 121.722 6.159 RESID 78 (F): HA 3.830 3.830 4.708 -0.878 RESID 78 (F): C 175.289 175.289 174.884 0.405 RESID 78 (F): CA 55.571 55.571 56.120 -0.549 RESID 78 (F): CB 38.141 38.141 38.010 0.131 RESID 78 (F): H 8.450 8.450 8.102 0.348 RESID 79 (L): N 128.836 128.836 121.462 7.374 RESID 79 (L): HA 3.882 3.882 3.767 0.115 RESID 79 (L): C 176.524 176.524 176.682 -0.158 RESID 79 (L): CA 54.976 54.976 55.562 -0.585 RESID 79 (L): CB 42.313 42.313 42.620 -0.307 RESID 79 (L): H 7.563 7.563 7.278 0.285 RESID 80 (K): N 117.990 117.990 127.040 -9.050 RESID 80 (K): HA 4.242 4.242 4.204 0.038 RESID 80 (K): C 175.996 175.996 176.019 -0.023 RESID 80 (K): CA 60.912 60.912 59.123 1.789 RESID 80 (K): CB 32.044 32.044 33.843 -1.800 RESID 80 (K): H 8.391 8.391 8.195 0.196 RESID 81 (F): N 106.529 106.529 112.813 -6.284 RESID 81 (F): HA 6.391 6.391 4.897 1.494 RESID 81 (F): C 172.583 172.583 173.051 -0.468 RESID 81 (F): CA 55.220 55.220 56.614 -1.394 RESID 81 (F): CB 42.967 42.967 41.403 1.564 RESID 81 (F): H 6.761 6.761 7.579 -0.818 RESID 82 (V): HA 4.995 4.995 4.220 0.775 RESID 82 (V): C 176.693 176.693 174.575 2.118 RESID 82 (V): CA 60.222 60.222 59.688 0.534 RESID 82 (V): CB 36.508 36.508 34.656 1.852 RESID 82 (V): H 7.792 7.792 8.019 -0.227 RESID 83 (I): N 124.817 124.817 123.627 1.190 RESID 83 (I): HA 4.943 4.943 4.200 0.743 RESID 83 (I): C 174.354 174.354 174.088 0.266 RESID 83 (I): CA 60.694 60.694 60.415 0.279 RESID 83 (I): CB 38.611 38.611 38.629 -0.018 RESID 83 (I): H 9.025 9.025 8.108 0.917 RESID 84 (L): N 132.312 132.312 129.635 2.677 RESID 84 (L): HA 4.667 4.667 4.159 0.508 RESID 84 (L): C 175.232 175.232 175.149 0.083 RESID 84 (L): CA 55.291 55.291 55.202 0.089 RESID 84 (L): CB 42.706 42.706 40.749 1.957 RESID 84 (L): H 10.066 10.066 8.211 1.855 RESID 85 (H): HA 5.573 5.573 4.612 0.961 RESID 85 (H): C 172.642 172.642 173.169 -0.527 RESID 85 (H): CA 51.307 51.307 52.575 -1.268 RESID 85 (H): CB 34.598 34.598 31.315 3.283 RESID 85 (H): H 8.988 8.988 7.898 1.090 RESID 86 (A): N 123.524 123.524 121.028 2.496 RESID 86 (A): HA 4.543 4.543 4.491 0.052 RESID 86 (A): C 181.404 181.404 176.891 4.513 RESID 86 (A): CA 51.443 51.443 50.176 1.267 RESID 86 (A): CB 18.995 18.995 20.322 -1.327 RESID 86 (A): H 9.436 9.436 8.079 1.357 RESID 87 (E): N 129.719 129.719 118.689 11.030 RESID 87 (E): HA 4.001 4.001 3.928 0.073 RESID 87 (E): C 179.956 179.956 176.365 3.591 RESID 87 (E): CA 61.029 61.029 58.680 2.349 RESID 87 (E): CB 29.373 29.373 29.584 -0.211 RESID 87 (E): H 9.922 9.922 8.705 1.217 RESID 88 (D): N 117.980 117.980 117.846 0.134 RESID 88 (D): HA 4.695 4.695 4.529 0.166 RESID 88 (D): C 175.596 175.596 176.287 -0.691 RESID 88 (D): CA 56.427 56.427 55.928 0.499 RESID 88 (D): CB 40.671 40.671 41.036 -0.365 RESID 88 (D): H 9.212 9.212 8.163 1.049 RESID 89 (D): N 116.739 116.739 116.393 0.346 RESID 89 (D): HA 5.377 5.377 4.772 0.605 RESID 89 (D): C 175.723 175.723 176.736 -1.013 RESID 89 (D): CA 53.345 53.345 52.831 0.514 RESID 89 (D): CB 41.907 41.907 40.006 1.901 RESID 89 (D): H 7.794 7.794 7.392 0.402 RESID 90 (T): N 118.331 118.331 115.284 3.047 RESID 90 (T): HA 3.307 3.307 3.436 -0.129 RESID 90 (T): C 174.378 174.378 175.303 -0.925 RESID 90 (T): CA 68.635 68.635 65.944 2.691 RESID 90 (T): CB 69.205 69.205 68.650 0.555 RESID 90 (T): H 7.605 7.605 7.990 -0.385 RESID 91 (D): N 119.419 119.419 119.718 -0.299 RESID 91 (D): HA 4.367 4.367 4.525 -0.158 RESID 91 (D): C 178.972 178.972 177.939 1.033 RESID 91 (D): CA 58.174 58.174 57.508 0.666 RESID 91 (D): CB 39.565 39.565 40.844 -1.279 RESID 91 (D): H 8.708 8.708 8.458 0.250 RESID 92 (E): N 124.598 124.598 121.350 3.248 RESID 92 (E): HA 4.626 4.626 4.045 0.581 RESID 92 (E): C 177.696 177.696 177.871 -0.175 RESID 92 (E): CA 57.870 57.870 59.488 -1.618 RESID 92 (E): CB 29.396 29.396 29.188 0.208 RESID 92 (E): H 7.833 7.833 8.209 -0.376 RESID 93 (A): N 121.509 121.509 122.173 -0.664 RESID 93 (A): HA 3.799 3.799 4.152 -0.353 RESID 93 (A): C 178.965 178.965 179.333 -0.368 RESID 93 (A): CA 55.630 55.630 55.188 0.442 RESID 93 (A): CB 17.944 17.944 18.566 -0.622 RESID 93 (A): H 8.407 8.407 7.893 0.514 RESID 94 (L): N 119.066 119.066 120.262 -1.196 RESID 94 (L): HA 4.017 4.017 4.174 -0.157 RESID 94 (L): C 178.508 178.508 178.392 0.116 RESID 94 (L): CA 57.768 57.768 57.832 -0.064 RESID 94 (L): CB 42.130 42.130 41.188 0.942 RESID 94 (L): H 8.436 8.436 7.612 0.824 RESID 95 (R): N 120.555 120.555 119.964 0.591 RESID 95 (R): HA 3.992 3.992 3.976 0.016 RESID 95 (R): C 180.277 180.277 179.130 1.147 RESID 95 (R): CA 60.067 60.067 59.298 0.769 RESID 95 (R): CB 29.175 29.175 29.663 -0.488 RESID 95 (R): H 7.856 7.856 8.435 -0.579 RESID 96 (V): N 120.718 120.718 118.991 1.727 RESID 96 (V): HA 3.524 3.524 3.937 -0.413 RESID 96 (V): C 176.850 176.850 177.991 -1.141 RESID 96 (V): CA 66.850 66.850 66.528 0.322 RESID 96 (V): CB 31.434 31.434 31.586 -0.152 RESID 96 (V): H 8.248 8.248 7.763 0.485 RESID 97 (Q): N 121.635 121.635 119.749 1.886 RESID 97 (Q): HA 3.792 3.792 4.115 -0.323 RESID 97 (Q): C 177.862 177.862 178.381 -0.519 RESID 97 (Q): CA 60.233 60.233 59.216 1.017 RESID 97 (Q): CB 27.897 27.897 27.896 0.001 RESID 97 (Q): H 8.973 8.973 8.421 0.552 RESID 98 (N): N 116.684 116.684 117.768 -1.084 RESID 98 (N): HA 4.526 4.526 4.678 -0.152 RESID 98 (N): C 176.429 176.429 176.701 -0.272 RESID 98 (N): CA 56.129 56.129 55.731 0.398 RESID 98 (N): CB 37.819 37.819 38.737 -0.918 RESID 98 (N): H 8.465 8.465 8.291 0.174 RESID 99 (L): N 122.785 122.785 118.914 3.871 RESID 99 (L): HA 4.342 4.342 4.344 -0.002 RESID 99 (L): C 179.296 179.296 178.382 0.914 RESID 99 (L): CA 58.282 58.282 56.629 1.653 RESID 99 (L): CB 43.059 43.059 42.476 0.583 RESID 99 (L): H 8.140 8.140 8.126 0.014 RESID 100 (L): N 117.443 117.443 120.565 -3.122 RESID 100 (L): HA 4.004 4.004 4.293 -0.289 RESID 100 (L): C 179.062 179.062 178.865 0.197 RESID 100 (L): CA 58.304 58.304 57.822 0.482 RESID 100 (L): CB 41.189 41.189 41.969 -0.780 RESID 100 (L): H 8.371 8.371 8.795 -0.424 RESID 101 (Q): N 114.953 114.953 115.249 -0.296 RESID 101 (Q): HA 4.187 4.187 4.268 -0.081 RESID 101 (Q): C 177.814 177.814 175.541 2.273 RESID 101 (Q): CA 59.512 59.512 56.685 2.827 RESID 101 (Q): CB 29.994 29.994 27.453 2.541 RESID 101 (Q): H 8.531 8.531 7.888 0.643 RESID 102 (D): N 117.937 117.937 120.853 -2.916 RESID 102 (D): HA 4.532 4.532 4.639 -0.107 RESID 102 (D): C 177.576 177.576 175.701 1.875 RESID 102 (D): CA 56.543 56.543 54.949 1.594 RESID 102 (D): CB 40.049 40.049 41.839 -1.790 RESID 102 (D): H 9.018 9.018 8.152 0.866 RESID 103 (D): N 118.802 118.802 120.051 -1.249 RESID 103 (D): HA 4.538 4.538 4.145 0.393 RESID 103 (D): C 178.115 178.115 177.205 0.910 RESID 103 (D): CA 56.612 56.612 56.330 0.283 RESID 103 (D): CB 39.856 39.856 40.642 -0.786 RESID 103 (D): H 7.950 7.950 8.246 -0.296 RESID 104 (F): N 112.778 112.778 114.998 -2.220 RESID 104 (F): HA 4.625 4.625 4.630 -0.005 RESID 104 (F): C 176.336 176.336 176.461 -0.125 RESID 104 (F): CA 58.303 58.303 57.154 1.149 RESID 104 (F): CB 40.282 40.282 40.541 -0.259 RESID 104 (F): H 7.181 7.181 7.259 -0.078 RESID 105 (G): N 108.053 108.053 109.121 -1.068 RESID 105 (G): C 174.593 174.593 174.770 -0.177 RESID 105 (G): CA 47.237 47.237 44.944 2.293 RESID 105 (G): H 6.783 6.783 8.465 -1.682 RESID 106 (I): N 124.005 124.005 122.450 1.555 RESID 106 (I): HA 3.837 3.837 4.181 -0.344 RESID 106 (I): C 172.315 172.315 174.265 -1.950 RESID 106 (I): CA 60.252 60.252 59.920 0.332 RESID 106 (I): CB 36.494 36.494 35.006 1.488 RESID 106 (I): H 8.682 8.682 8.280 0.402 RESID 107 (K): N 121.927 121.927 123.190 -1.263 RESID 107 (K): HA 4.697 4.697 5.011 -0.314 RESID 107 (K): CA 53.101 53.101 52.408 0.693 RESID 107 (K): CB 35.257 35.257 32.699 2.558 RESID 107 (K): H 8.084 8.084 7.804 0.280 RESID 108 (P): HA 4.699 4.699 4.496 0.203 RESID 108 (P): C 174.803 174.803 176.151 -1.348 RESID 108 (P): CA 62.155 62.155 62.385 -0.230 RESID 108 (P): CB 34.658 34.658 32.456 2.202 RESID 109 (G): N 109.491 109.491 106.810 2.681 RESID 109 (G): C 171.469 171.469 173.053 -1.584 RESID 109 (G): CA 43.517 43.517 44.276 -0.759 RESID 109 (G): H 7.983 7.983 8.188 -0.205 RESID 110 (I): N 113.678 113.678 124.773 -11.095 RESID 110 (I): HA 4.804 4.804 4.567 0.237 RESID 110 (I): C 174.798 174.798 173.614 1.184 RESID 110 (I): CA 59.955 59.955 59.608 0.346 RESID 110 (I): CB 43.231 43.231 41.350 1.881 RESID 110 (I): H 7.176 7.176 7.943 -0.767 RESID 111 (I): N 115.809 115.809 122.255 -6.446 RESID 111 (I): HA 5.144 5.144 4.220 0.924 RESID 111 (I): C 177.098 177.098 175.770 1.328 RESID 111 (I): CA 60.036 60.036 59.953 0.083 RESID 111 (I): CB 38.631 38.631 38.977 -0.346 RESID 111 (I): H 8.371 8.371 7.950 0.421 RESID 112 (F): N 123.974 123.974 122.963 1.011 RESID 112 (F): HA 4.223 4.223 3.982 0.241 RESID 112 (F): C 177.023 177.023 176.098 0.925 RESID 112 (F): CA 61.757 61.757 61.818 -0.061 RESID 112 (F): CB 40.379 40.379 39.465 0.914 RESID 112 (F): H 9.410 9.410 7.895 1.515 RESID 113 (A): HA 4.164 4.164 4.367 -0.203 RESID 113 (A): CA 54.431 54.431 54.049 0.382 RESID 113 (A): CB 19.709 19.709 18.950 0.760 RESID 113 (A): H 9.707 9.707 7.508 2.199 RESID 114 (E): HA 4.380 4.380 4.268 0.112 RESID 114 (E): C 176.521 176.521 177.143 -0.622 RESID 114 (E): CA 55.915 55.915 56.191 -0.276 RESID 114 (E): CB 30.180 30.180 30.187 -0.007 RESID 114 (E): H 7.804 7.804 7.966 -0.162 RESID 115 (M): N 121.325 121.325 121.584 -0.259 RESID 115 (M): HA 4.303 4.303 4.260 0.043 RESID 115 (M): C 173.968 173.968 175.355 -1.387 RESID 115 (M): CA 55.062 55.062 54.393 0.669 RESID 115 (M): CB 31.976 31.976 32.784 -0.808 RESID 115 (M): H 7.514 7.514 7.739 -0.225 RESID 116 (P): HA 4.292 4.292 4.345 -0.053 RESID 116 (P): C 176.829 176.829 177.623 -0.794 RESID 116 (P): CA 63.807 63.807 64.300 -0.493 RESID 116 (P): CB 31.459 31.459 31.637 -0.179 RESID 117 (H): HA 4.680 4.680 4.282 0.398 RESID 117 (H): C 175.685 175.685 175.300 0.385 RESID 117 (H): CA 55.391 55.391 57.521 -2.130 RESID 117 (H): CB 29.986 29.986 30.054 -0.068 RESID 117 (H): H 8.366 8.366 8.228 0.138 RESID 118 (G): N 108.899 108.899 104.649 4.250 RESID 118 (G): CA 45.325 45.325 44.566 0.759 RESID 118 (G): H 8.450 8.450 7.319 1.131 RESID 119 (R): N 118.493 118.493 119.813 -1.320 RESID 119 (R): H 8.340 8.340 8.536 -0.196 RESID 120 (Q): CB 29.683 29.683 30.541 -0.858 RESID 120 (Q): H 7.925 7.925 8.114 -0.189 RESID 121 (H): HA 4.523 4.523 4.757 -0.234 RESID 121 (H): CA 56.604 56.604 55.969 0.635 RESID 121 (H): CB 30.351 30.351 29.322 1.029 RESID 122 (L): N 121.248 121.248 123.599 -2.351 RESID 122 (L): HA 4.217 4.217 4.732 -0.515 RESID 122 (L): CA 55.093 55.093 55.443 -0.350 RESID 122 (L): CB 41.911 41.911 42.703 -0.792 RESID 122 (L): H 7.991 7.991 8.592 -0.601 RESID 123 (Q): N 120.331 120.331 116.950 3.381 RESID 123 (Q): CB 29.674 29.674 31.647 -1.973 RESID 123 (Q): H 8.324 8.324 7.576 0.748 RESID 124 (N): HA 3.904 3.904 4.698 -0.794 RESID 125 (L): HA 3.585 3.585 4.180 -0.595 RESID 125 (L): C 178.480 178.480 178.521 -0.041 RESID 125 (L): CA 57.197 57.197 56.763 0.434 RESID 125 (L): CB 40.425 40.425 41.467 -1.042 RESID 126 (D): N 118.356 118.356 119.450 -1.094 RESID 126 (D): HA 4.423 4.423 4.395 0.028 RESID 126 (D): C 179.291 179.291 178.307 0.984 RESID 126 (D): CA 57.729 57.729 57.301 0.428 RESID 126 (D): CB 40.101 40.101 40.458 -0.357 RESID 126 (D): H 7.786 7.786 8.583 -0.797 RESID 127 (D): HA 4.535 4.535 4.385 0.150 RESID 127 (D): CA 56.882 56.882 56.655 0.227 RESID 127 (D): CB 39.678 39.678 40.521 -0.843 RESID 128 (A): HA 3.996 3.996 4.327 -0.331 RESID 128 (A): CA 54.072 54.072 54.683 -0.611 RESID 128 (A): CB 18.621 18.621 19.627 -1.006 RESID 129 (V): N 113.952 113.952 110.966 2.986 RESID 129 (V): HA 5.338 5.338 4.143 1.195 RESID 129 (V): CA 62.445 62.445 60.938 1.508 RESID 129 (V): CB 33.008 33.008 30.561 2.447 RESID 129 (V): H 7.791 7.791 7.527 0.264 RESID 130 (N): HA 4.230 4.230 5.135 -0.905 RESID 130 (N): CB 41.594 41.594 39.775 1.819 RESID 130 (N): H 7.120 7.120 7.334 -0.214 RESID 131 (G): C 172.482 172.482 173.494 -1.012 RESID 131 (G): CA 45.545 45.545 45.950 -0.405 RESID 132 (S): N 111.392 111.392 115.417 -4.025 RESID 132 (S): HA 4.401 4.401 4.736 -0.335 RESID 132 (S): C 172.693 172.693 173.290 -0.597 RESID 132 (S): CA 55.450 55.450 56.773 -1.323 RESID 132 (S): CB 66.854 66.854 65.991 0.863 RESID 132 (S): H 7.189 7.189 7.537 -0.348 RESID 133 (A): N 121.359 121.359 123.082 -1.723 RESID 133 (A): HA 4.435 4.435 4.195 0.240 RESID 133 (A): C 177.717 177.717 175.810 1.907 RESID 133 (A): CA 53.160 53.160 52.474 0.686 RESID 133 (A): CB 18.578 18.578 19.504 -0.926 RESID 133 (A): H 6.930 6.930 8.462 -1.532 RESID 134 (W): N 114.958 114.958 115.311 -0.353 RESID 134 (W): HA 5.855 5.855 5.588 0.267 RESID 134 (W): C 177.146 177.146 175.576 1.570 RESID 134 (W): CA 58.416 58.416 55.690 2.726 RESID 134 (W): CB 32.868 32.868 33.869 -1.001 RESID 134 (W): H 7.872 7.872 7.717 0.155 RESID 135 (T): N 121.820 121.820 114.106 7.714 RESID 135 (T): HA 5.278 5.278 5.362 -0.084 RESID 135 (T): C 173.684 173.684 173.381 0.303 RESID 135 (T): CA 62.154 62.154 60.648 1.506 RESID 135 (T): CB 69.761 69.761 70.990 -1.229 RESID 135 (T): H 8.979 8.979 9.127 -0.148 RESID 136 (I): N 128.878 128.878 128.746 0.132 RESID 136 (I): HA 4.946 4.946 5.101 -0.155 RESID 136 (I): C 175.262 175.262 174.842 0.420 RESID 136 (I): CA 59.626 59.626 60.342 -0.716 RESID 136 (I): CB 39.775 39.775 39.439 0.336 RESID 136 (I): H 9.521 9.521 8.286 1.235 RESID 137 (L): N 126.554 126.554 127.751 -1.197 RESID 137 (L): HA 4.786 4.786 4.896 -0.110 RESID 137 (L): C 173.786 173.786 176.138 -2.352 RESID 137 (L): CA 52.498 52.498 53.395 -0.897 RESID 137 (L): CB 41.216 41.216 42.885 -1.669 RESID 137 (L): H 8.539 8.539 8.628 -0.089 RESID 138 (L): N 126.236 126.236 125.284 0.952 RESID 138 (L): HA 4.312 4.312 4.108 0.204 RESID 138 (L): C 173.751 173.751 176.200 -2.449 RESID 138 (L): CA 54.761 54.761 54.563 0.198 RESID 138 (L): CB 41.669 41.669 40.035 1.634 RESID 138 (L): H 7.954 7.954 7.908 0.046 RESID 139 (L): N 126.937 126.937 128.080 -1.143 RESID 139 (L): HA 3.632 3.632 4.386 -0.754 RESID 139 (L): C 173.927 173.927 176.469 -2.542 RESID 139 (L): CA 56.748 56.748 55.639 1.109 RESID 139 (L): CB 40.962 40.962 41.025 -0.063 RESID 139 (L): H 8.737 8.737 7.830 0.907 RESID 140 (T): N 116.658 116.658 116.603 0.055 RESID 140 (T): HA 4.846 4.846 4.598 0.247 RESID 140 (T): C 175.516 175.516 174.826 0.690 RESID 140 (T): CA 59.850 59.850 60.336 -0.486 RESID 140 (T): CB 73.512 73.512 72.116 1.396 RESID 140 (T): H 7.223 7.223 8.053 -0.830 RESID 141 (E): N 120.916 120.916 122.957 -2.041 RESID 141 (E): HA 4.151 4.151 3.890 0.261 RESID 141 (E): C 179.685 179.685 177.845 1.840 RESID 141 (E): CA 60.026 60.026 60.809 -0.784 RESID 141 (E): CB 28.761 28.761 29.414 -0.653 RESID 141 (E): H 9.694 9.694 9.146 0.548 RESID 142 (N): N 118.393 118.393 117.293 1.100 RESID 142 (N): HA 4.463 4.463 4.555 -0.092 RESID 142 (N): C 176.654 176.654 177.035 -0.381 RESID 142 (N): CA 56.306 56.306 55.036 1.270 RESID 142 (N): CB 37.416 37.416 38.141 -0.725 RESID 142 (N): H 8.390 8.390 8.234 0.156 RESID 143 (F): N 116.911 116.911 121.673 -4.762 RESID 143 (F): HA 4.300 4.300 4.420 -0.120 RESID 143 (F): C 177.764 177.764 177.335 0.429 RESID 143 (F): CA 61.410 61.410 60.521 0.889 RESID 143 (F): CB 39.996 39.996 38.939 1.057 RESID 143 (F): H 7.857 7.857 8.361 -0.504 RESID 144 (L): N 120.359 120.359 121.872 -1.513 RESID 144 (L): HA 4.113 4.113 4.098 0.015 RESID 144 (L): C 177.076 177.076 178.490 -1.414 RESID 144 (L): CA 57.663 57.663 57.864 -0.201 RESID 144 (L): CB 42.413 42.413 41.160 1.253 RESID 144 (L): H 8.054 8.054 8.694 -0.640 RESID 145 (R): N 116.602 116.602 118.547 -1.945 RESID 145 (R): HA 4.091 4.091 3.968 0.123 RESID 145 (R): C 177.311 177.311 179.043 -1.732 RESID 145 (R): CA 58.679 58.679 58.829 -0.150 RESID 145 (R): CB 31.253 31.253 29.294 1.959 RESID 145 (R): H 7.801 7.801 7.687 0.114 RESID 146 (D): N 113.741 113.741 118.914 -5.173 RESID 146 (D): HA 4.869 4.869 4.502 0.367 RESID 146 (D): C 177.071 177.071 177.697 -0.626 RESID 146 (D): CA 55.630 55.630 56.931 -1.302 RESID 146 (D): CB 42.599 42.599 40.513 2.086 RESID 146 (D): H 8.356 8.356 7.893 0.463 RESID 147 (T): N 116.904 116.904 113.432 3.472 RESID 147 (T): HA 4.337 4.337 3.695 0.642 RESID 147 (T): C 176.428 176.428 176.441 -0.013 RESID 147 (T): CA 65.465 65.465 64.249 1.216 RESID 147 (T): CB 68.835 68.835 67.734 1.101 RESID 147 (T): H 7.740 7.740 7.989 -0.249 RESID 148 (W): N 120.338 120.338 121.367 -1.029 RESID 148 (W): HA 3.825 3.825 4.637 -0.812 RESID 148 (W): C 176.661 176.661 177.063 -0.402 RESID 148 (W): CA 58.972 58.972 58.545 0.426 RESID 148 (W): CB 30.748 30.748 30.863 -0.115 RESID 148 (W): H 8.245 8.245 8.486 -0.241 RESID 149 (C): N 111.177 111.177 120.773 -9.596 RESID 149 (C): HA 4.127 4.127 4.197 -0.070 RESID 149 (C): C 174.065 174.065 176.481 -2.416 RESID 149 (C): CA 58.482 58.482 61.982 -3.500 RESID 149 (C): CB 26.987 26.987 27.298 -0.311 RESID 149 (C): H 7.045 7.045 7.674 -0.629 RESID 150 (N): N 118.034 118.034 118.785 -0.751 RESID 150 (N): HA 5.218 5.218 4.431 0.787 RESID 150 (N): C 175.839 175.839 177.379 -1.540 RESID 150 (N): CA 53.355 53.355 56.822 -3.467 RESID 150 (N): CB 40.393 40.393 38.094 2.299 RESID 150 (N): H 7.589 7.589 8.446 -0.857 RESID 151 (F): N 122.427 122.427 119.009 3.418 RESID 151 (F): HA 3.886 3.886 4.343 -0.457 RESID 151 (F): CA 61.683 61.683 59.677 2.006 RESID 151 (F): CB 37.439 37.439 37.970 -0.531 RESID 151 (F): H 7.857 7.857 7.586 0.271 RESID 152 (Q): N 109.068 109.068 116.384 -7.316 RESID 152 (Q): HA 3.904 3.904 3.846 0.058 RESID 152 (Q): C 175.732 175.732 177.679 -1.947 RESID 152 (Q): CA 57.067 57.067 58.491 -1.424 RESID 152 (Q): CB 27.431 27.431 28.851 -1.419 RESID 152 (Q): H 7.641 7.641 7.642 -0.001 RESID 153 (F): N 117.576 117.576 116.505 1.071 RESID 153 (F): HA 4.410 4.410 4.475 -0.065 RESID 153 (F): C 174.659 174.659 175.608 -0.949 RESID 153 (F): CA 57.631 57.631 58.183 -0.552 RESID 153 (F): CB 38.362 38.362 40.204 -1.842 RESID 153 (F): H 6.917 6.917 7.524 -0.607 RESID 154 (Y): N 120.952 120.952 119.612 1.340 RESID 154 (Y): HA 4.734 4.734 4.580 0.154 RESID 154 (Y): C 175.226 175.226 175.545 -0.319 RESID 154 (Y): CA 58.430 58.430 55.273 3.157 RESID 154 (Y): CB 38.287 38.287 37.535 0.752 RESID 154 (Y): H 7.742 7.742 8.325 -0.583 RESID 155 (T): N 119.999 119.999 119.747 0.252 RESID 155 (T): HA 3.791 3.791 4.104 -0.313 RESID 155 (T): C 176.811 176.811 175.651 1.160 RESID 155 (T): CA 66.374 66.374 63.113 3.261 RESID 155 (T): CB 69.285 69.285 68.801 0.484 RESID 155 (T): H 8.908 8.908 8.549 0.359 RESID 156 (S): N 119.594 119.594 117.784 1.810 RESID 156 (S): HA 4.382 4.382 4.209 0.173 RESID 156 (S): C 176.859 176.859 176.544 0.315 RESID 156 (S): CA 62.313 62.313 60.787 1.526 RESID 156 (S): CB 62.501 62.501 62.989 -0.488 RESID 156 (S): H 9.186 9.186 7.798 1.388 RESID 157 (L): N 122.924 122.924 123.029 -0.105 RESID 157 (L): HA 3.933 3.933 3.909 0.024 RESID 157 (L): C 178.537 178.537 178.852 -0.315 RESID 157 (L): CA 58.194 58.194 57.875 0.319 RESID 157 (L): CB 41.231 41.231 41.181 0.050 RESID 157 (L): H 7.734 7.734 8.284 -0.550 RESID 158 (M): N 116.451 116.451 115.952 0.499 RESID 158 (M): HA 4.510 4.510 3.588 0.922 RESID 158 (M): C 179.292 179.292 178.200 1.092 RESID 158 (M): CA 56.193 56.193 58.276 -2.083 RESID 158 (M): H 8.366 8.366 7.490 0.876 RESID 159 (N): N 118.316 118.316 116.487 1.829 RESID 159 (N): HA 4.569 4.569 4.467 0.102 RESID 159 (N): C 177.766 177.766 178.175 -0.409 RESID 159 (N): CA 56.009 56.009 55.445 0.564 RESID 159 (N): CB 36.843 36.843 37.673 -0.831 RESID 159 (N): H 8.534 8.534 8.130 0.404 RESID 160 (S): N 115.660 115.660 117.441 -1.781 RESID 160 (S): HA 4.580 4.580 4.071 0.509 RESID 160 (S): C 180.435 180.435 176.234 4.201 RESID 160 (S): CA 61.615 61.615 61.102 0.513 RESID 160 (S): CB 62.656 62.656 62.872 -0.216 RESID 160 (S): H 8.154 8.154 7.634 0.520 RESID 161 (V): N 125.026 125.026 120.553 4.473 RESID 161 (V): HA 3.579 3.579 3.797 -0.218 RESID 161 (V): C 176.113 176.113 175.764 0.349 RESID 161 (V): CA 67.327 67.327 65.546 1.781 RESID 161 (V): CB 31.640 31.640 30.920 0.720 RESID 161 (V): H 8.861 8.861 7.985 0.876 RESID 162 (N): N 114.341 114.341 116.598 -2.257 RESID 162 (N): HA 4.817 4.817 4.631 0.186 RESID 162 (N): C 174.019 174.019 174.820 -0.801 RESID 162 (N): CA 53.401 53.401 52.946 0.456 RESID 162 (N): CB 38.448 38.448 38.911 -0.463 RESID 162 (N): H 8.116 8.116 7.950 0.166 RESID 163 (R): N 115.305 115.305 117.184 -1.879 RESID 163 (R): HA 4.288 4.288 3.994 0.294 RESID 163 (R): C 176.343 176.343 175.727 0.616 RESID 163 (R): CA 57.698 57.698 57.161 0.537 RESID 163 (R): CB 27.739 27.739 27.051 0.688 RESID 163 (R): H 8.291 8.291 8.110 0.181 RESID 164 (Q): N 114.381 114.381 117.202 -2.821 RESID 164 (Q): HA 4.614 4.614 4.271 0.343 RESID 164 (Q): C 175.660 175.660 177.278 -1.618 RESID 164 (Q): CA 54.464 54.464 55.734 -1.270 RESID 164 (Q): CB 30.278 30.278 29.352 0.926 RESID 164 (Q): H 8.823 8.823 8.195 0.628 RESID 165 (H): N 123.565 123.565 114.442 9.123 RESID 165 (H): HA 4.237 4.237 4.557 -0.320 RESID 165 (H): C 176.474 176.474 174.087 2.387 RESID 165 (H): CA 57.096 57.096 55.669 1.427 RESID 165 (H): CB 31.549 31.549 27.685 3.864 RESID 165 (H): H 8.008 8.008 8.606 -0.598 RESID 166 (K): N 126.909 126.909 119.482 7.427 RESID 166 (K): HA 4.000 4.000 4.342 -0.342 RESID 166 (K): C 177.153 177.153 176.808 0.345 RESID 166 (K): CA 59.046 59.046 53.590 5.457 RESID 166 (K): CB 33.665 33.665 34.734 -1.069 RESID 166 (K): H 8.320 8.320 7.517 0.803 RESID 167 (Y): N 113.200 113.200 118.788 -5.588 RESID 167 (Y): HA 5.097 5.097 4.634 0.463 RESID 167 (Y): C 172.019 172.019 174.023 -2.004 RESID 167 (Y): CA 57.352 57.352 55.444 1.909 RESID 167 (Y): CB 39.241 39.241 36.379 2.862 RESID 167 (Y): H 9.807 9.807 8.256 1.551 RESID 168 (N): N 125.160 125.160 116.794 8.366 RESID 168 (N): HA 5.260 5.260 4.891 0.369 RESID 168 (N): C 174.604 174.604 173.818 0.786 RESID 168 (N): CA 52.756 52.756 52.867 -0.111 RESID 168 (N): CB 43.056 43.056 41.065 1.991 RESID 168 (N): H 7.910 7.910 7.388 0.522 RESID 169 (S): N 117.630 117.630 118.301 -0.671 RESID 169 (S): HA 4.913 4.913 4.773 0.140 RESID 169 (S): C 173.136 173.136 173.529 -0.393 RESID 169 (S): CA 57.629 57.629 56.721 0.908 RESID 169 (S): CB 65.921 65.921 64.601 1.320 RESID 169 (S): H 7.778 7.778 8.904 -1.126 RESID 170 (V): N 120.328 120.328 128.874 -8.546 RESID 170 (V): HA 5.092 5.092 4.285 0.807 RESID 170 (V): C 175.461 175.461 175.463 -0.002 RESID 170 (V): CA 60.171 60.171 63.324 -3.153 RESID 170 (V): CB 33.668 33.668 31.994 1.674 RESID 170 (V): H 8.203 8.203 7.996 0.207 RESID 171 (I): N 123.237 123.237 129.409 -6.172 RESID 171 (I): HA 4.711 4.711 4.710 0.001 RESID 171 (I): C 174.028 174.028 173.600 0.428 RESID 171 (I): CA 56.099 56.099 57.571 -1.472 RESID 171 (I): CB 40.482 40.482 42.706 -2.224 RESID 171 (I): H 9.012 9.012 9.358 -0.346 RESID 172 (P): HA 4.595 4.595 4.803 -0.208 RESID 172 (P): C 174.587 174.587 176.206 -1.619 RESID 172 (P): CA 62.498 62.498 62.312 0.187 RESID 172 (P): CB 32.485 32.485 31.356 1.129 RESID 173 (M): N 123.316 123.316 126.734 -3.418 RESID 173 (M): HA 5.487 5.487 4.929 0.558 RESID 173 (M): C 173.766 173.766 174.877 -1.111 RESID 173 (M): CA 53.912 53.912 55.302 -1.390 RESID 173 (M): CB 36.600 36.600 35.560 1.040 RESID 173 (M): H 9.082 9.082 8.291 0.791 RESID 174 (R): N 127.500 127.500 123.826 3.674 RESID 174 (R): HA 5.000 5.000 4.895 0.105 RESID 174 (R): C 173.940 173.940 173.866 0.074 RESID 174 (R): CA 52.954 52.954 52.910 0.044 RESID 174 (R): CB 30.546 30.546 31.336 -0.790 RESID 174 (R): H 8.822 8.822 8.929 -0.107 RESID 175 (P): HA 4.744 4.744 4.588 0.156 RESID 175 (P): C 175.505 175.505 176.462 -0.957 RESID 175 (P): CA 61.837 61.837 62.080 -0.243 RESID 175 (P): CB 33.332 33.332 32.957 0.375 RESID 176 (L): N 115.861 115.861 121.267 -5.406 RESID 176 (L): HA 3.674 3.674 4.289 -0.615 RESID 176 (L): C 177.418 177.418 178.151 -0.733 RESID 176 (L): CA 57.282 57.282 56.734 0.548 RESID 176 (L): CB 43.799 43.799 41.167 2.632 RESID 176 (L): H 8.092 8.092 8.410 -0.318 RESID 177 (N): N 110.979 110.979 117.691 -6.712 RESID 177 (N): HA 4.731 4.731 4.499 0.232 RESID 177 (N): C 173.079 173.079 175.203 -2.124 RESID 177 (N): CA 52.423 52.423 54.302 -1.879 RESID 177 (N): CB 39.418 39.418 38.115 1.303 RESID 177 (N): H 7.181 7.181 8.534 -1.353 RESID 178 (N): N 117.997 117.997 117.412 0.585 RESID 178 (N): HA 4.367 4.367 4.975 -0.608 RESID 178 (N): CA 53.426 53.426 50.551 2.875 RESID 178 (N): CB 38.787 38.787 39.858 -1.071 RESID 178 (N): H 9.052 9.052 7.995 1.057 RESID 179 (P): HA 4.430 4.430 4.360 0.070 RESID 179 (P): C 177.073 177.073 175.487 1.586 RESID 179 (P): CA 62.810 62.810 62.521 0.289 RESID 179 (P): CB 31.286 31.286 32.197 -0.911 RESID 180 (L): N 123.894 123.894 125.315 -1.421 RESID 180 (L): HA 4.309 4.309 4.794 -0.485 RESID 180 (L): C 174.352 174.352 175.322 -0.970 RESID 180 (L): CA 51.976 51.976 51.168 0.808 RESID 180 (L): CB 43.561 43.561 44.239 -0.678 RESID 180 (L): H 7.873 7.873 8.315 -0.442 RESID 181 (P): HA 4.406 4.406 4.677 -0.271 RESID 181 (P): C 178.584 178.584 177.514 1.070 RESID 181 (P): CA 63.248 63.248 62.170 1.078 RESID 181 (P): CB 32.570 32.570 32.396 0.174 RESID 182 (R): N 126.222 126.222 119.898 6.324 RESID 182 (R): HA 3.709 3.709 4.025 -0.316 RESID 182 (R): C 179.685 179.685 176.446 3.239 RESID 182 (R): CA 60.639 60.639 58.641 1.998 RESID 182 (R): CB 29.946 29.946 29.528 0.418 RESID 182 (R): H 9.236 9.236 8.637 0.599 RESID 183 (E): N 117.101 117.101 116.925 0.176 RESID 183 (E): HA 4.152 4.152 4.196 -0.044 RESID 183 (E): C 176.838 176.838 176.895 -0.057 RESID 183 (E): CA 58.799 58.799 57.648 1.151 RESID 183 (E): CB 28.263 28.263 29.371 -1.108 RESID 183 (E): H 9.859 9.859 8.516 1.343 RESID 184 (R): N 117.188 117.188 117.867 -0.679 RESID 184 (R): HA 4.338 4.338 4.500 -0.162 RESID 184 (R): C 175.299 175.299 176.614 -1.315 RESID 184 (R): CA 55.164 55.164 55.694 -0.530 RESID 184 (R): CB 30.712 30.712 31.874 -1.162 RESID 184 (R): H 7.453 7.453 8.163 -0.710 RESID 185 (T): N 118.284 118.284 118.679 -0.395 RESID 185 (T): HA 3.847 3.847 4.332 -0.485 RESID 185 (T): C 172.217 172.217 172.886 -0.669 RESID 185 (T): CA 62.037 62.037 61.395 0.642 RESID 185 (T): CB 69.518 69.518 68.769 0.749 RESID 185 (T): H 7.395 7.395 7.643 -0.248 RESID 186 (P): HA 4.127 4.127 4.392 -0.265 RESID 186 (P): CA 62.876 62.876 61.754 1.122 RESID 186 (P): CB 32.646 32.646 31.625 1.021 RESID 187 (F): N 125.626 125.626 118.828 6.798 RESID 187 (F): HA 4.051 4.051 4.147 -0.096 RESID 187 (F): C 178.110 178.110 175.785 2.325 RESID 187 (F): CA 62.064 62.064 59.584 2.480 RESID 187 (F): CB 38.873 38.873 37.656 1.217 RESID 187 (F): H 8.787 8.787 8.236 0.551 RESID 188 (A): N 118.568 118.568 121.870 -3.302 RESID 188 (A): HA 4.076 4.076 4.423 -0.347 RESID 188 (A): C 178.312 178.312 179.886 -1.574 RESID 188 (A): CA 54.355 54.355 54.235 0.120 RESID 188 (A): CB 18.958 18.958 18.993 -0.035 RESID 188 (A): H 9.102 9.102 7.694 1.408 RESID 189 (L): N 109.912 109.912 118.487 -8.575 RESID 189 (L): HA 4.397 4.397 4.168 0.229 RESID 189 (L): C 177.467 177.467 178.893 -1.426 RESID 189 (L): CA 53.435 53.435 56.634 -3.199 RESID 189 (L): CB 41.928 41.928 41.557 0.371 RESID 189 (L): H 7.448 7.448 8.022 -0.574 RESID 190 (Q): N 118.822 118.822 117.716 1.106 RESID 190 (Q): HA 4.063 4.063 4.275 -0.212 RESID 190 (Q): C 176.574 176.574 176.540 0.034 RESID 190 (Q): CA 57.898 57.898 57.261 0.637 RESID 190 (Q): CB 28.201 28.201 29.367 -1.166 RESID 190 (Q): H 7.589 7.589 8.272 -0.683 RESID 191 (T): N 107.881 107.881 111.662 -3.781 RESID 191 (T): HA 4.267 4.267 4.570 -0.303 RESID 191 (T): C 173.935 173.935 174.636 -0.701 RESID 191 (T): CA 61.435 61.435 61.419 0.016 RESID 191 (T): CB 68.910 68.910 69.239 -0.328 RESID 191 (T): H 7.378 7.378 7.585 -0.207 RESID 192 (I): N 120.903 120.903 121.319 -0.416 RESID 192 (I): HA 4.156 4.156 4.240 -0.084 RESID 192 (I): C 175.244 175.244 174.163 1.081 RESID 192 (I): CA 60.808 60.808 60.352 0.456 RESID 192 (I): CB 39.705 39.705 41.636 -1.931 RESID 192 (I): H 7.247 7.247 7.252 -0.005 RESID 193 (N): N 123.645 123.645 121.993 1.652 RESID 193 (N): HA 4.434 4.434 4.506 -0.072 RESID 193 (N): C 173.775 173.775 174.635 -0.860 RESID 193 (N): CA 54.222 54.222 53.756 0.466 RESID 193 (N): CB 38.172 38.172 38.990 -0.818 RESID 193 (N): H 8.491 8.491 8.483 0.008 RESID 194 (A): N 123.573 123.573 125.047 -1.474 RESID 194 (A): HA 4.610 4.610 4.435 0.175 RESID 194 (A): C 177.967 177.967 175.658 2.309 RESID 194 (A): CA 50.876 50.876 50.485 0.391 RESID 194 (A): CB 20.142 20.142 21.666 -1.524 RESID 194 (A): H 8.028 8.028 8.119 -0.091 RESID 195 (L): N 120.688 120.688 121.205 -0.517 RESID 195 (L): HA 4.538 4.538 4.686 -0.148 RESID 195 (L): C 175.857 175.857 175.321 0.536 RESID 195 (L): CA 53.843 53.843 54.040 -0.197 RESID 195 (L): CB 44.325 44.325 44.549 -0.224 RESID 195 (L): H 8.592 8.592 8.045 0.547 RESID 196 (E): N 125.671 125.671 124.684 0.987 RESID 196 (E): HA 4.751 4.751 4.517 0.234 RESID 196 (E): C 175.517 175.517 175.168 0.349 RESID 196 (E): CA 54.873 54.873 56.123 -1.250 RESID 196 (E): CB 30.224 30.224 31.418 -1.194 RESID 196 (E): H 9.179 9.179 9.005 0.174 RESID 197 (E): N 126.907 126.907 125.855 1.052 RESID 197 (E): HA 2.522 2.522 3.770 -1.248 RESID 197 (E): C 175.709 175.709 176.765 -1.056 RESID 197 (E): CA 58.585 58.585 56.883 1.702 RESID 197 (E): CB 30.408 30.408 30.165 0.243 RESID 197 (E): H 7.843 7.843 8.266 -0.423 RESID 198 (E): N 113.112 113.112 117.559 -4.447 RESID 198 (E): HA 3.993 3.993 4.315 -0.322 RESID 198 (E): C 176.498 176.498 175.937 0.561 RESID 198 (E): CA 56.136 56.136 56.375 -0.239 RESID 198 (E): CB 29.577 29.577 29.579 -0.002 RESID 198 (E): H 8.501 8.501 8.182 0.319 RESID 199 (S): N 114.023 114.023 114.661 -0.638 RESID 199 (S): HA 4.401 4.401 4.606 -0.205 RESID 199 (S): C 177.207 177.207 175.310 1.897 RESID 199 (S): CA 57.608 57.608 56.503 1.105 RESID 199 (S): CB 64.481 64.481 65.141 -0.660 RESID 199 (S): H 7.582 7.582 7.689 -0.107 RESID 200 (R): HA 4.259 4.259 4.193 0.066 RESID 200 (R): C 177.821 177.821 176.870 0.951 RESID 200 (R): CA 58.348 58.348 57.902 0.446 RESID 200 (R): CB 29.678 29.678 30.241 -0.563 RESID 201 (G): N 105.077 105.077 105.960 -0.883 RESID 201 (G): C 174.646 174.646 174.640 0.006 RESID 201 (G): CA 44.950 44.950 44.363 0.587 RESID 201 (G): H 8.590 8.590 7.828 0.762 RESID 202 (F): N 122.148 122.148 123.495 -1.347 RESID 202 (F): HA 4.500 4.500 4.858 -0.358 RESID 202 (F): C 172.781 172.781 174.450 -1.669 RESID 202 (F): CA 62.397 62.397 59.672 2.725 RESID 202 (F): CB 36.737 36.737 37.864 -1.127 RESID 202 (F): H 7.728 7.728 7.992 -0.264 RESID 203 (P): HA 3.841 3.841 3.982 -0.141 RESID 203 (P): C 178.972 178.972 178.477 0.495 RESID 203 (P): CA 66.509 66.509 65.268 1.241 RESID 203 (P): CB 30.921 30.921 31.098 -0.176 RESID 204 (T): N 111.604 111.604 115.226 -3.622 RESID 204 (T): HA 4.007 4.007 3.854 0.153 RESID 204 (T): C 176.296 176.296 176.296 0.000 RESID 204 (T): CA 65.322 65.322 67.296 -1.974 RESID 204 (T): CB 68.767 68.767 68.454 0.313 RESID 204 (T): H 7.187 7.187 7.863 -0.676 RESID 205 (Q): N 122.378 122.378 120.120 2.258 RESID 205 (Q): HA 3.872 3.872 3.755 0.117 RESID 205 (Q): C 178.210 178.210 178.079 0.131 RESID 205 (Q): CA 58.788 58.788 59.086 -0.298 RESID 205 (Q): CB 28.369 28.369 28.271 0.098 RESID 205 (Q): H 7.980 7.980 7.666 0.314 RESID 206 (V): N 118.057 118.057 117.862 0.195 RESID 206 (V): HA 3.007 3.007 2.535 0.472 RESID 206 (V): C 177.447 177.447 177.574 -0.127 RESID 206 (V): CA 66.858 66.858 65.219 1.639 RESID 206 (V): CB 31.341 31.341 30.581 0.760 RESID 206 (V): H 7.762 7.762 7.282 0.480 RESID 207 (E): N 116.714 116.714 118.677 -1.963 RESID 207 (E): HA 3.834 3.834 3.775 0.059 RESID 207 (E): C 178.298 178.298 177.581 0.717 RESID 207 (E): CA 58.871 58.871 58.511 0.360 RESID 207 (E): CB 29.666 29.666 29.550 0.115 RESID 207 (E): H 7.250 7.250 7.746 -0.496 RESID 208 (R): N 115.850 115.850 118.047 -2.197 RESID 208 (R): HA 3.965 3.965 3.964 0.001 RESID 208 (R): C 178.192 178.192 178.708 -0.516 RESID 208 (R): CA 58.301 58.301 58.100 0.201 RESID 208 (R): CB 30.529 30.529 30.093 0.436 RESID 208 (R): H 7.682 7.682 7.822 -0.140 RESID 209 (I): N 117.625 117.625 118.670 -1.045 RESID 209 (I): HA 3.590 3.590 3.498 0.092 RESID 209 (I): C 177.825 177.825 176.939 0.886 RESID 209 (I): CA 63.884 63.884 64.092 -0.208 RESID 209 (I): CB 38.937 38.937 37.527 1.410 RESID 209 (I): H 7.666 7.666 7.901 -0.235 RESID 210 (F): N 117.262 117.262 116.084 1.178 RESID 210 (F): HA 3.326 3.326 2.816 0.510 RESID 210 (F): C 176.470 176.470 173.971 2.499 RESID 210 (F): CA 57.305 57.305 54.234 3.071 RESID 210 (F): CB 36.280 36.280 35.712 0.568 RESID 210 (F): H 7.261 7.261 6.403 0.858 RESID 211 (Q): N 121.574 121.574 119.197 2.377 RESID 211 (Q): HA 4.387 4.387 4.641 -0.254 RESID 211 (Q): C 177.577 177.577 176.001 1.576 RESID 211 (Q): CA 55.401 55.401 53.869 1.532 RESID 211 (Q): CB 30.834 30.834 32.146 -1.312 RESID 211 (Q): H 7.556 7.556 7.429 0.127 RESID 212 (E): N 128.757 128.757 125.787 2.970 RESID 212 (E): HA 4.370 4.370 4.115 0.255 RESID 212 (E): C 178.432 178.432 178.325 0.107 RESID 212 (E): CA 59.697 59.697 60.553 -0.856 RESID 212 (E): CB 29.498 29.498 29.384 0.113 RESID 212 (E): H 9.446 9.446 9.112 0.334 RESID 213 (S): N 112.711 112.711 113.424 -0.713 RESID 213 (S): HA 4.218 4.218 4.294 -0.076 RESID 213 (S): C 177.218 177.218 176.426 0.792 RESID 213 (S): CA 61.335 61.335 61.071 0.264 RESID 213 (S): CB 61.683 61.683 63.001 -1.318 RESID 213 (S): H 9.131 9.131 8.603 0.528 RESID 214 (V): N 124.019 124.019 120.167 3.852 RESID 214 (V): HA 3.996 3.996 4.037 -0.041 RESID 214 (V): C 177.443 177.443 176.793 0.650 RESID 214 (V): CA 65.703 65.703 64.572 1.131 RESID 214 (V): CB 32.043 32.043 32.364 -0.320 RESID 214 (V): H 6.995 6.995 8.183 -1.188 RESID 215 (Y): N 120.541 120.541 121.997 -1.456 RESID 215 (Y): HA 3.784 3.784 4.246 -0.462 RESID 215 (Y): C 176.586 176.586 177.252 -0.666 RESID 215 (Y): CA 62.223 62.223 59.968 2.255 RESID 215 (Y): CB 37.549 37.549 37.978 -0.429 RESID 215 (Y): H 8.264 8.264 8.756 -0.492 RESID 216 (K): N 116.192 116.192 118.251 -2.059 RESID 216 (K): HA 3.807 3.807 3.818 -0.011 RESID 216 (K): C 179.735 179.735 178.858 0.877 RESID 216 (K): CA 59.393 59.393 59.438 -0.045 RESID 216 (K): CB 32.062 32.062 31.354 0.708 RESID 216 (K): H 8.624 8.624 8.284 0.340 RESID 217 (T): N 117.779 117.779 116.562 1.217 RESID 217 (T): HA 3.982 3.982 3.960 0.022 RESID 217 (T): C 176.848 176.848 176.977 -0.129 RESID 217 (T): CA 66.991 66.991 66.260 0.731 RESID 217 (T): CB 68.827 68.827 68.331 0.496 RESID 217 (T): H 7.903 7.903 8.119 -0.216 RESID 218 (Q): N 121.033 121.033 119.283 1.750 RESID 218 (Q): HA 4.433 4.433 4.059 0.374 RESID 218 (Q): C 177.595 177.595 178.502 -0.907 RESID 218 (Q): CA 58.005 58.005 59.172 -1.167 RESID 218 (Q): H 8.594 8.594 7.832 0.762 RESID 219 (Q): N 120.078 120.078 119.194 0.884 RESID 219 (Q): HA 2.580 2.580 4.188 -1.608 RESID 219 (Q): C 177.808 177.808 177.964 -0.156 RESID 219 (Q): CA 58.582 58.582 58.054 0.528 RESID 219 (Q): CB 28.480 28.480 27.807 0.673 RESID 219 (Q): H 8.707 8.707 8.150 0.557 RESID 220 (T): N 115.867 115.867 116.570 -0.703 RESID 220 (T): HA 3.797 3.797 4.234 -0.436 RESID 220 (T): C 175.779 175.779 175.741 0.038 RESID 220 (T): CA 66.862 66.862 65.986 0.876 RESID 220 (T): CB 68.842 68.842 68.928 -0.086 RESID 220 (T): H 7.714 7.714 8.165 -0.451 RESID 221 (I): N 122.715 122.715 120.434 2.281 RESID 221 (I): HA 3.736 3.736 4.035 -0.299 RESID 221 (I): C 179.258 179.258 177.075 2.183 RESID 221 (I): CA 64.899 64.899 64.920 -0.021 RESID 221 (I): CB 38.134 38.134 38.349 -0.215 RESID 221 (I): H 7.260 7.260 8.220 -0.960 RESID 222 (W): N 124.800 124.800 122.291 2.509 RESID 222 (W): HA 3.177 3.177 4.119 -0.942 RESID 222 (W): C 177.809 177.809 177.414 0.395 RESID 222 (W): CA 61.153 61.153 61.980 -0.827 RESID 222 (W): CB 26.892 26.892 29.457 -2.565 RESID 222 (W): H 8.346 8.346 8.050 0.296 RESID 223 (K): N 119.636 119.636 117.342 2.294 RESID 223 (K): HA 2.986 2.986 3.762 -0.776 RESID 223 (K): C 178.715 178.715 177.699 1.016 RESID 223 (K): CA 59.402 59.402 58.446 0.956 RESID 223 (K): CB 32.206 32.206 31.325 0.881 RESID 223 (K): H 8.452 8.452 7.596 0.856 RESID 224 (E): N 117.296 117.296 117.255 0.041 RESID 224 (E): HA 4.000 4.000 4.284 -0.284 RESID 224 (E): C 178.927 178.927 178.070 0.857 RESID 224 (E): CA 58.614 58.614 58.516 0.098 RESID 224 (E): CB 29.631 29.631 29.676 -0.045 RESID 224 (E): H 7.671 7.671 7.832 -0.161 RESID 225 (T): N 112.447 112.447 116.237 -3.790 RESID 225 (T): HA 4.154 4.154 4.058 0.096 RESID 225 (T): C 176.056 176.056 176.380 -0.324 RESID 225 (T): CA 64.515 64.515 65.984 -1.468 RESID 225 (T): CB 69.687 69.687 68.624 1.063 RESID 225 (T): H 7.949 7.949 8.295 -0.346 RESID 226 (R): N 120.816 120.816 118.699 2.117 RESID 226 (R): HA 4.017 4.017 4.047 -0.030 RESID 226 (R): C 177.150 177.150 178.237 -1.087 RESID 226 (R): CA 56.576 56.576 58.708 -2.132 RESID 226 (R): CB 29.396 29.396 29.573 -0.177 RESID 226 (R): H 7.706 7.706 7.642 0.064 RESID 227 (N): N 117.114 117.114 119.173 -2.059 RESID 227 (N): HA 4.503 4.503 4.590 -0.087 RESID 227 (N): C 175.792 175.792 177.191 -1.399 RESID 227 (N): CA 54.251 54.251 55.562 -1.311 RESID 227 (N): CB 38.374 38.374 39.149 -0.775 RESID 227 (N): H 7.918 7.918 7.986 -0.068 RESID 228 (M): N 118.843 118.843 118.773 0.070 RESID 228 (M): HA 4.364 4.364 4.109 0.255 RESID 228 (M): C 176.832 176.832 178.441 -1.609 RESID 228 (M): CA 56.543 56.543 59.499 -2.956 RESID 228 (M): CB 32.819 32.819 32.641 0.178 RESID 228 (M): H 7.867 7.867 7.967 -0.100 RESID 229 (V): N 119.761 119.761 115.102 4.659 RESID 229 (V): HA 3.970 3.970 4.104 -0.134 RESID 229 (V): C 176.577 176.577 177.912 -1.335 RESID 229 (V): CA 63.330 63.330 65.462 -2.132 RESID 229 (V): CB 32.487 32.487 31.225 1.262 RESID 229 (V): H 7.869 7.869 7.498 0.371 RESID 230 (Q): N 122.017 122.017 118.576 3.441 RESID 230 (Q): HA 4.254 4.254 4.177 0.077 RESID 230 (Q): CA 56.242 56.242 57.869 -1.627 RESID 230 (Q): CB 29.082 29.082 28.845 0.237 RESID 230 (Q): H 8.268 8.268 7.637 0.631 RESID 231 (R): HA 4.303 4.303 4.399 -0.096 RESID 231 (R): C 176.603 176.603 176.751 -0.148 RESID 231 (R): CA 56.628 56.628 57.569 -0.941 RESID 232 (Q): N 118.383 118.383 117.426 0.957 RESID 232 (Q): HA 4.229 4.229 4.468 -0.239 RESID 232 (Q): C 175.761 175.761 174.514 1.247 RESID 232 (Q): CA 56.467 56.467 55.897 0.570 RESID 232 (Q): CB 28.828 28.828 29.958 -1.130 RESID 232 (Q): H 8.440 8.440 8.019 0.421 RESID 233 (F): N 120.873 120.873 119.338 1.535 RESID 233 (F): HA 4.622 4.622 4.622 0.000 RESID 233 (F): C 174.973 174.973 174.575 0.398 RESID 233 (F): CA 57.700 57.700 57.114 0.586 RESID 233 (F): CB 39.624 39.624 40.662 -1.038 RESID 233 (F): H 8.246 8.246 7.866 0.380 RESID 234 (I): N 123.474 123.474 122.164 1.310 RESID 234 (I): HA 4.104 4.104 4.063 0.041 RESID 234 (I): C 174.487 174.487 176.830 -2.343 RESID 234 (I): CA 60.915 60.915 62.200 -1.285 RESID 234 (I): CB 38.948 38.948 37.603 1.345 RESID 234 (I): H 7.993 7.993 7.891 0.102 N HA C CA CB H RESID 72 (L): 3.307 -0.242 -0.249 -1.973 0.622 -0.016 RESID 73 (G): 4.240 ----- -0.791 0.157 ----- 0.358 RESID 74 (S): 1.067 0.117 0.580 0.164 1.060 0.179 RESID 75 (E): 1.743 0.306 0.230 -1.126 0.206 0.559 RESID 76 (E): -2.205 -0.167 0.491 0.770 -0.690 -0.089 RESID 77 (V): -2.478 -0.158 -0.611 0.435 -0.811 0.103 RESID 78 (F): 6.159 -0.878 0.405 -0.549 0.131 0.348 RESID 79 (L): 7.374 0.115 -0.158 -0.585 -0.307 0.285 RESID 80 (K): -9.050 0.038 -0.023 1.789 -1.800 0.196 RESID 81 (F): -6.284 1.494 -0.468 -1.394 1.564 -0.818 RESID 82 (V): ----- 0.775 2.118 0.534 1.852 -0.227 RESID 83 (I): 1.190 0.743 0.266 0.279 -0.018 0.917 RESID 84 (L): 2.677 0.508 0.083 0.089 1.957 1.855 RESID 85 (H): ----- 0.961 -0.527 -1.268 3.283 1.090 RESID 86 (A): 2.496 0.052 4.513 1.267 -1.327 1.357 RESID 87 (E): 11.030 0.073 3.591 2.349 -0.211 1.217 RESID 88 (D): 0.134 0.166 -0.691 0.499 -0.365 1.049 RESID 89 (D): 0.346 0.605 -1.013 0.514 1.901 0.402 RESID 90 (T): 3.047 -0.129 -0.925 2.691 0.555 -0.385 RESID 91 (D): -0.299 -0.158 1.033 0.666 -1.279 0.250 RESID 92 (E): 3.248 0.581 -0.175 -1.618 0.208 -0.376 RESID 93 (A): -0.664 -0.353 -0.368 0.442 -0.622 0.514 RESID 94 (L): -1.196 -0.157 0.116 -0.064 0.942 0.824 RESID 95 (R): 0.591 0.016 1.147 0.769 -0.488 -0.579 RESID 96 (V): 1.727 -0.413 -1.141 0.322 -0.152 0.485 RESID 97 (Q): 1.886 -0.323 -0.519 1.017 0.001 0.552 RESID 98 (N): -1.084 -0.152 -0.272 0.398 -0.918 0.174 RESID 99 (L): 3.871 -0.002 0.914 1.653 0.583 0.014 RESID 100 (L): -3.122 -0.289 0.197 0.482 -0.780 -0.424 RESID 101 (Q): -0.296 -0.081 2.273 2.827 2.541 0.643 RESID 102 (D): -2.916 -0.107 1.875 1.594 -1.790 0.866 RESID 103 (D): -1.249 0.393 0.910 0.283 -0.786 -0.296 RESID 104 (F): -2.220 -0.005 -0.125 1.149 -0.259 -0.078 RESID 105 (G): -1.068 ----- -0.177 2.293 ----- -1.682 RESID 106 (I): 1.555 -0.344 -1.950 0.332 1.488 0.402 RESID 107 (K): -1.263 -0.314 ----- 0.693 2.558 0.280 RESID 108 (P): ----- 0.203 -1.348 -0.230 2.202 ----- RESID 109 (G): 2.681 ----- -1.584 -0.759 ----- -0.205 RESID 110 (I): -11.095 0.237 1.184 0.346 1.881 -0.767 RESID 111 (I): -6.446 0.924 1.328 0.083 -0.346 0.421 RESID 112 (F): 1.011 0.241 0.925 -0.061 0.914 1.515 RESID 113 (A): ----- -0.203 ----- 0.382 0.760 2.199 RESID 114 (E): ----- 0.112 -0.622 -0.276 -0.007 -0.162 RESID 115 (M): -0.259 0.043 -1.387 0.669 -0.808 -0.225 RESID 116 (P): ----- -0.053 -0.794 -0.493 -0.179 ----- RESID 117 (H): ----- 0.398 0.385 -2.130 -0.068 0.138 RESID 118 (G): 4.250 ----- ----- 0.759 ----- 1.131 RESID 119 (R): -1.320 ----- ----- ----- ----- -0.196 RESID 120 (Q): ----- ----- ----- ----- -0.858 -0.189 RESID 121 (H): ----- -0.234 ----- 0.635 1.029 ----- RESID 122 (L): -2.351 -0.515 ----- -0.350 -0.792 -0.601 RESID 123 (Q): 3.381 ----- ----- ----- -1.973 0.748 RESID 124 (N): ----- -0.794 ----- ----- ----- ----- RESID 125 (L): ----- -0.595 -0.041 0.434 -1.042 ----- RESID 126 (D): -1.094 0.028 0.984 0.428 -0.357 -0.797 RESID 127 (D): ----- 0.150 ----- 0.227 -0.843 ----- RESID 128 (A): ----- -0.331 ----- -0.611 -1.006 ----- RESID 129 (V): 2.986 1.195 ----- 1.508 2.447 0.264 RESID 130 (N): ----- -0.905 ----- ----- 1.819 -0.214 RESID 131 (G): ----- ----- -1.012 -0.405 ----- ----- RESID 132 (S): -4.025 -0.335 -0.597 -1.323 0.863 -0.348 RESID 133 (A): -1.723 0.240 1.907 0.686 -0.926 -1.532 RESID 134 (W): -0.353 0.267 1.570 2.726 -1.001 0.155 RESID 135 (T): 7.714 -0.084 0.303 1.506 -1.229 -0.148 RESID 136 (I): 0.132 -0.155 0.420 -0.716 0.336 1.235 RESID 137 (L): -1.197 -0.110 -2.352 -0.897 -1.669 -0.089 RESID 138 (L): 0.952 0.204 -2.449 0.198 1.634 0.046 RESID 139 (L): -1.143 -0.754 -2.542 1.109 -0.063 0.907 RESID 140 (T): 0.055 0.247 0.690 -0.486 1.396 -0.830 RESID 141 (E): -2.041 0.261 1.840 -0.784 -0.653 0.548 RESID 142 (N): 1.100 -0.092 -0.381 1.270 -0.725 0.156 RESID 143 (F): -4.762 -0.120 0.429 0.889 1.057 -0.504 RESID 144 (L): -1.513 0.015 -1.414 -0.201 1.253 -0.640 RESID 145 (R): -1.945 0.123 -1.732 -0.150 1.959 0.114 RESID 146 (D): -5.173 0.367 -0.626 -1.302 2.086 0.463 RESID 147 (T): 3.472 0.642 -0.013 1.216 1.101 -0.249 RESID 148 (W): -1.029 -0.812 -0.402 0.426 -0.115 -0.241 RESID 149 (C): -9.596 -0.070 -2.416 -3.500 -0.311 -0.629 RESID 150 (N): -0.751 0.787 -1.540 -3.467 2.299 -0.857 RESID 151 (F): 3.418 -0.457 ----- 2.006 -0.531 0.271 RESID 152 (Q): -7.316 0.058 -1.947 -1.424 -1.419 -0.001 RESID 153 (F): 1.071 -0.065 -0.949 -0.552 -1.842 -0.607 RESID 154 (Y): 1.340 0.154 -0.319 3.157 0.752 -0.583 RESID 155 (T): 0.252 -0.313 1.160 3.261 0.484 0.359 RESID 156 (S): 1.810 0.173 0.315 1.526 -0.488 1.388 RESID 157 (L): -0.105 0.024 -0.315 0.319 0.050 -0.550 RESID 158 (M): 0.499 0.922 1.092 -2.083 ----- 0.876 RESID 159 (N): 1.829 0.102 -0.409 0.564 -0.831 0.404 RESID 160 (S): -1.781 0.509 4.201 0.513 -0.216 0.520 RESID 161 (V): 4.473 -0.218 0.349 1.781 0.720 0.876 RESID 162 (N): -2.257 0.186 -0.801 0.456 -0.463 0.166 RESID 163 (R): -1.879 0.294 0.616 0.537 0.688 0.181 RESID 164 (Q): -2.821 0.343 -1.618 -1.270 0.926 0.628 RESID 165 (H): 9.123 -0.320 2.387 1.427 3.864 -0.598 RESID 166 (K): 7.427 -0.342 0.345 5.457 -1.069 0.803 RESID 167 (Y): -5.588 0.463 -2.004 1.909 2.862 1.551 RESID 168 (N): 8.366 0.369 0.786 -0.111 1.991 0.522 RESID 169 (S): -0.671 0.140 -0.393 0.908 1.320 -1.126 RESID 170 (V): -8.546 0.807 -0.002 -3.153 1.674 0.207 RESID 171 (I): -6.172 0.001 0.428 -1.472 -2.224 -0.346 RESID 172 (P): ----- -0.208 -1.619 0.187 1.129 ----- RESID 173 (M): -3.418 0.558 -1.111 -1.390 1.040 0.791 RESID 174 (R): 3.674 0.105 0.074 0.044 -0.790 -0.107 RESID 175 (P): ----- 0.156 -0.957 -0.243 0.375 ----- RESID 176 (L): -5.406 -0.615 -0.733 0.548 2.632 -0.318 RESID 177 (N): -6.712 0.232 -2.124 -1.879 1.303 -1.353 RESID 178 (N): 0.585 -0.608 ----- 2.875 -1.071 1.057 RESID 179 (P): ----- 0.070 1.586 0.289 -0.911 ----- RESID 180 (L): -1.421 -0.485 -0.970 0.808 -0.678 -0.442 RESID 181 (P): ----- -0.271 1.070 1.078 0.174 ----- RESID 182 (R): 6.324 -0.316 3.239 1.998 0.418 0.599 RESID 183 (E): 0.176 -0.044 -0.057 1.151 -1.108 1.343 RESID 184 (R): -0.679 -0.162 -1.315 -0.530 -1.162 -0.710 RESID 185 (T): -0.395 -0.485 -0.669 0.642 0.749 -0.248 RESID 186 (P): ----- -0.265 ----- 1.122 1.021 ----- RESID 187 (F): 6.798 -0.096 2.325 2.480 1.217 0.551 RESID 188 (A): -3.302 -0.347 -1.574 0.120 -0.035 1.408 RESID 189 (L): -8.575 0.229 -1.426 -3.199 0.371 -0.574 RESID 190 (Q): 1.106 -0.212 0.034 0.637 -1.166 -0.683 RESID 191 (T): -3.781 -0.303 -0.701 0.016 -0.328 -0.207 RESID 192 (I): -0.416 -0.084 1.081 0.456 -1.931 -0.005 RESID 193 (N): 1.652 -0.072 -0.860 0.466 -0.818 0.008 RESID 194 (A): -1.474 0.175 2.309 0.391 -1.524 -0.091 RESID 195 (L): -0.517 -0.148 0.536 -0.197 -0.224 0.547 RESID 196 (E): 0.987 0.234 0.349 -1.250 -1.194 0.174 RESID 197 (E): 1.052 -1.248 -1.056 1.702 0.243 -0.423 RESID 198 (E): -4.447 -0.322 0.561 -0.239 -0.002 0.319 RESID 199 (S): -0.638 -0.205 1.897 1.105 -0.660 -0.107 RESID 200 (R): ----- 0.066 0.951 0.446 -0.563 ----- RESID 201 (G): -0.883 ----- 0.006 0.587 ----- 0.762 RESID 202 (F): -1.347 -0.358 -1.669 2.725 -1.127 -0.264 RESID 203 (P): ----- -0.141 0.495 1.241 -0.176 ----- RESID 204 (T): -3.622 0.153 0.000 -1.974 0.313 -0.676 RESID 205 (Q): 2.258 0.117 0.131 -0.298 0.098 0.314 RESID 206 (V): 0.195 0.472 -0.127 1.639 0.760 0.480 RESID 207 (E): -1.963 0.059 0.717 0.360 0.115 -0.496 RESID 208 (R): -2.197 0.001 -0.516 0.201 0.436 -0.140 RESID 209 (I): -1.045 0.092 0.886 -0.208 1.410 -0.235 RESID 210 (F): 1.178 0.510 2.499 3.071 0.568 0.858 RESID 211 (Q): 2.377 -0.254 1.576 1.532 -1.312 0.127 RESID 212 (E): 2.970 0.255 0.107 -0.856 0.113 0.334 RESID 213 (S): -0.713 -0.076 0.792 0.264 -1.318 0.528 RESID 214 (V): 3.852 -0.041 0.650 1.131 -0.320 -1.188 RESID 215 (Y): -1.456 -0.462 -0.666 2.255 -0.429 -0.492 RESID 216 (K): -2.059 -0.011 0.877 -0.045 0.708 0.340 RESID 217 (T): 1.217 0.022 -0.129 0.731 0.496 -0.216 RESID 218 (Q): 1.750 0.374 -0.907 -1.167 ----- 0.762 RESID 219 (Q): 0.884 -1.608 -0.156 0.528 0.673 0.557 RESID 220 (T): -0.703 -0.436 0.038 0.876 -0.086 -0.451 RESID 221 (I): 2.281 -0.299 2.183 -0.021 -0.215 -0.960 RESID 222 (W): 2.509 -0.942 0.395 -0.827 -2.565 0.296 RESID 223 (K): 2.294 -0.776 1.016 0.956 0.881 0.856 RESID 224 (E): 0.041 -0.284 0.857 0.098 -0.045 -0.161 RESID 225 (T): -3.790 0.096 -0.324 -1.468 1.063 -0.346 RESID 226 (R): 2.117 -0.030 -1.087 -2.132 -0.177 0.064 RESID 227 (N): -2.059 -0.087 -1.399 -1.311 -0.775 -0.068 RESID 228 (M): 0.070 0.255 -1.609 -2.956 0.178 -0.100 RESID 229 (V): 4.659 -0.134 -1.335 -2.132 1.262 0.371 RESID 230 (Q): 3.441 0.077 ----- -1.627 0.237 0.631 RESID 231 (R): ----- -0.096 -0.148 -0.941 ----- ----- RESID 232 (Q): 0.957 -0.239 1.247 0.570 -1.130 0.421 RESID 233 (F): 1.535 0.000 0.398 0.586 -1.038 0.380 RESID 234 (I): 1.310 0.041 -2.343 -1.285 1.345 0.102 DATA CS_STAT_INFO N RMS: 3.657 ppm Count: 140 Average Difference: 0.058 +/- 3.670 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 167 Average Difference: 0.023 +/- 0.494 ppm DATA CS_STAT_INFO C RMS: 1.294 ppm Count: 147 Average Difference: -0.040 +/- 1.298 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 159 Average Difference: -0.249 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 153 Average Difference: -0.134 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 147 Average Difference: -0.132 +/- 0.664 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.521 -0.053 RESID 71 (P): C 176.962 176.962 175.544 1.418 RESID 71 (P): CA 63.105 63.105 62.269 0.836 RESID 71 (P): CB 32.338 32.338 32.781 -0.443 RESID 72 (L): N 122.020 122.020 122.464 -0.444 RESID 72 (L): HA 4.351 4.351 4.400 -0.049 RESID 72 (L): C 177.920 177.920 177.400 0.520 RESID 72 (L): CA 55.418 55.418 54.776 0.642 RESID 72 (L): CB 42.186 42.186 42.676 -0.490 RESID 72 (L): H 8.595 8.595 8.143 0.452 RESID 73 (G): N 110.197 110.197 113.771 -3.574 RESID 73 (G): C 174.348 174.348 174.034 0.314 RESID 73 (G): CA 45.334 45.334 45.365 -0.031 RESID 73 (G): H 8.542 8.542 8.665 -0.123 RESID 74 (S): N 115.475 115.475 115.733 -0.258 RESID 74 (S): HA 4.450 4.450 4.451 -0.001 RESID 74 (S): C 174.565 174.565 174.815 -0.250 RESID 74 (S): CA 58.570 58.570 57.049 1.521 RESID 74 (S): CB 63.898 63.898 65.490 -1.592 RESID 74 (S): H 8.229 8.229 7.835 0.394 RESID 75 (E): N 122.107 122.107 120.879 1.228 RESID 75 (E): HA 4.368 4.368 4.205 0.163 RESID 75 (E): C 176.281 176.281 175.192 1.089 RESID 75 (E): CA 56.552 56.552 57.032 -0.480 RESID 75 (E): CB 30.276 30.276 30.277 -0.001 RESID 75 (E): H 8.566 8.566 8.454 0.112 RESID 76 (E): N 122.031 122.031 122.722 -0.691 RESID 76 (E): HA 4.438 4.438 4.682 -0.244 RESID 76 (E): C 175.709 175.709 175.055 0.654 RESID 76 (E): CA 56.644 56.644 55.746 0.898 RESID 76 (E): CB 30.639 30.639 31.046 -0.407 RESID 76 (E): H 8.454 8.454 8.747 -0.293 RESID 77 (V): N 121.821 121.821 125.134 -3.313 RESID 77 (V): HA 4.201 4.201 4.387 -0.186 RESID 77 (V): C 173.726 173.726 174.256 -0.530 RESID 77 (V): CA 61.275 61.275 61.110 0.165 RESID 77 (V): CB 34.463 34.463 33.886 0.577 RESID 77 (V): H 8.307 8.307 8.505 -0.198 RESID 78 (F): N 127.881 127.881 125.665 2.216 RESID 78 (F): HA 3.830 3.830 4.683 -0.853 RESID 78 (F): C 175.289 175.289 175.174 0.115 RESID 78 (F): CA 55.571 55.571 57.954 -2.383 RESID 78 (F): CB 38.141 38.141 39.159 -1.018 RESID 78 (F): H 8.450 8.450 8.633 -0.183 RESID 79 (L): N 128.836 128.836 120.201 8.635 RESID 79 (L): HA 3.882 3.882 3.992 -0.110 RESID 79 (L): C 176.524 176.524 176.286 0.238 RESID 79 (L): CA 54.976 54.976 55.804 -0.828 RESID 79 (L): CB 42.313 42.313 42.798 -0.485 RESID 79 (L): H 7.563 7.563 7.456 0.107 RESID 80 (K): N 117.990 117.990 121.011 -3.021 RESID 80 (K): HA 4.242 4.242 4.176 0.066 RESID 80 (K): C 175.996 175.996 175.898 0.098 RESID 80 (K): CA 60.912 60.912 57.418 3.494 RESID 80 (K): CB 32.044 32.044 33.974 -1.930 RESID 80 (K): H 8.391 8.391 8.570 -0.179 RESID 81 (F): N 106.529 106.529 115.753 -9.224 RESID 81 (F): HA 6.391 6.391 4.672 1.719 RESID 81 (F): C 172.583 172.583 172.769 -0.186 RESID 81 (F): CA 55.220 55.220 57.170 -1.950 RESID 81 (F): CB 42.967 42.967 40.596 2.371 RESID 81 (F): H 6.761 6.761 7.621 -0.860 RESID 82 (V): HA 4.995 4.995 4.437 0.558 RESID 82 (V): C 176.693 176.693 174.221 2.472 RESID 82 (V): CA 60.222 60.222 59.653 0.570 RESID 82 (V): CB 36.508 36.508 34.451 2.057 RESID 82 (V): H 7.792 7.792 7.874 -0.082 RESID 83 (I): N 124.817 124.817 123.461 1.356 RESID 83 (I): HA 4.943 4.943 4.183 0.760 RESID 83 (I): C 174.354 174.354 173.843 0.511 RESID 83 (I): CA 60.694 60.694 59.992 0.702 RESID 83 (I): CB 38.611 38.611 38.547 0.064 RESID 83 (I): H 9.025 9.025 7.908 1.117 RESID 84 (L): N 132.312 132.312 129.772 2.540 RESID 84 (L): HA 4.667 4.667 4.005 0.662 RESID 84 (L): C 175.232 175.232 175.081 0.151 RESID 84 (L): CA 55.291 55.291 54.831 0.460 RESID 84 (L): CB 42.706 42.706 40.725 1.981 RESID 84 (L): H 10.066 10.066 8.268 1.798 RESID 85 (H): HA 5.573 5.573 4.650 0.923 RESID 85 (H): C 172.642 172.642 173.101 -0.459 RESID 85 (H): CA 51.307 51.307 52.388 -1.081 RESID 85 (H): CB 34.598 34.598 31.864 2.734 RESID 85 (H): H 8.988 8.988 7.681 1.307 RESID 86 (A): N 123.524 123.524 121.299 2.225 RESID 86 (A): HA 4.543 4.543 4.714 -0.171 RESID 86 (A): C 181.404 181.404 177.745 3.659 RESID 86 (A): CA 51.443 51.443 50.137 1.306 RESID 86 (A): CB 18.995 18.995 21.204 -2.209 RESID 86 (A): H 9.436 9.436 7.851 1.585 RESID 87 (E): N 129.719 129.719 120.771 8.948 RESID 87 (E): HA 4.001 4.001 3.859 0.142 RESID 87 (E): C 179.956 179.956 177.233 2.723 RESID 87 (E): CA 61.029 61.029 59.314 1.715 RESID 87 (E): CB 29.373 29.373 29.081 0.292 RESID 87 (E): H 9.922 9.922 9.034 0.888 RESID 88 (D): N 117.980 117.980 119.622 -1.642 RESID 88 (D): HA 4.695 4.695 4.470 0.225 RESID 88 (D): C 175.596 175.596 176.585 -0.989 RESID 88 (D): CA 56.427 56.427 56.150 0.277 RESID 88 (D): CB 40.671 40.671 40.914 -0.243 RESID 88 (D): H 9.212 9.212 8.741 0.471 RESID 89 (D): N 116.739 116.739 119.023 -2.284 RESID 89 (D): HA 5.377 5.377 4.823 0.554 RESID 89 (D): C 175.723 175.723 175.649 0.074 RESID 89 (D): CA 53.345 53.345 53.419 -0.074 RESID 89 (D): CB 41.907 41.907 40.376 1.531 RESID 89 (D): H 7.794 7.794 7.849 -0.055 RESID 90 (T): N 118.331 118.331 115.520 2.811 RESID 90 (T): HA 3.307 3.307 3.198 0.109 RESID 90 (T): C 174.378 174.378 175.245 -0.867 RESID 90 (T): CA 68.635 68.635 65.916 2.719 RESID 90 (T): CB 69.205 69.205 68.425 0.780 RESID 90 (T): H 7.605 7.605 7.599 0.006 RESID 91 (D): N 119.419 119.419 119.351 0.068 RESID 91 (D): HA 4.367 4.367 4.321 0.046 RESID 91 (D): C 178.972 178.972 178.104 0.868 RESID 91 (D): CA 58.174 58.174 58.239 -0.065 RESID 91 (D): CB 39.565 39.565 40.637 -1.072 RESID 91 (D): H 8.708 8.708 8.594 0.114 RESID 92 (E): N 124.598 124.598 120.516 4.082 RESID 92 (E): HA 4.626 4.626 4.028 0.598 RESID 92 (E): C 177.696 177.696 178.342 -0.646 RESID 92 (E): CA 57.870 57.870 59.001 -1.131 RESID 92 (E): CB 29.396 29.396 29.053 0.343 RESID 92 (E): H 7.833 7.833 8.057 -0.224 RESID 93 (A): N 121.509 121.509 122.507 -0.998 RESID 93 (A): HA 3.799 3.799 4.075 -0.276 RESID 93 (A): C 178.965 178.965 179.820 -0.855 RESID 93 (A): CA 55.630 55.630 55.140 0.490 RESID 93 (A): CB 17.944 17.944 18.427 -0.483 RESID 93 (A): H 8.407 8.407 7.585 0.822 RESID 94 (L): N 119.066 119.066 118.952 0.114 RESID 94 (L): HA 4.017 4.017 4.064 -0.047 RESID 94 (L): C 178.508 178.508 178.861 -0.353 RESID 94 (L): CA 57.768 57.768 57.457 0.311 RESID 94 (L): CB 42.130 42.130 41.981 0.149 RESID 94 (L): H 8.436 8.436 8.054 0.382 RESID 95 (R): N 120.555 120.555 119.241 1.314 RESID 95 (R): HA 3.992 3.992 3.964 0.028 RESID 95 (R): C 180.277 180.277 178.536 1.741 RESID 95 (R): CA 60.067 60.067 58.807 1.260 RESID 95 (R): CB 29.175 29.175 29.358 -0.183 RESID 95 (R): H 7.856 7.856 8.289 -0.433 RESID 96 (V): N 120.718 120.718 120.210 0.508 RESID 96 (V): HA 3.524 3.524 3.809 -0.285 RESID 96 (V): C 176.850 176.850 177.381 -0.531 RESID 96 (V): CA 66.850 66.850 66.505 0.345 RESID 96 (V): CB 31.434 31.434 31.654 -0.220 RESID 96 (V): H 8.248 8.248 8.162 0.086 RESID 97 (Q): N 121.635 121.635 118.681 2.954 RESID 97 (Q): HA 3.792 3.792 4.111 -0.319 RESID 97 (Q): C 177.862 177.862 178.472 -0.610 RESID 97 (Q): CA 60.233 60.233 58.956 1.277 RESID 97 (Q): CB 27.897 27.897 27.962 -0.065 RESID 97 (Q): H 8.973 8.973 8.768 0.205 RESID 98 (N): N 116.684 116.684 118.299 -1.615 RESID 98 (N): HA 4.526 4.526 4.605 -0.079 RESID 98 (N): C 176.429 176.429 176.894 -0.465 RESID 98 (N): CA 56.129 56.129 55.655 0.474 RESID 98 (N): CB 37.819 37.819 38.980 -1.161 RESID 98 (N): H 8.465 8.465 7.584 0.881 RESID 99 (L): N 122.785 122.785 120.105 2.680 RESID 99 (L): HA 4.342 4.342 4.273 0.069 RESID 99 (L): C 179.296 179.296 178.368 0.928 RESID 99 (L): CA 58.282 58.282 57.177 1.105 RESID 99 (L): CB 43.059 43.059 42.368 0.691 RESID 99 (L): H 8.140 8.140 7.650 0.490 RESID 100 (L): N 117.443 117.443 119.884 -2.441 RESID 100 (L): HA 4.004 4.004 4.253 -0.249 RESID 100 (L): C 179.062 179.062 178.370 0.692 RESID 100 (L): CA 58.304 58.304 57.709 0.595 RESID 100 (L): CB 41.189 41.189 42.092 -0.903 RESID 100 (L): H 8.371 8.371 8.758 -0.387 RESID 101 (Q): N 114.953 114.953 116.028 -1.075 RESID 101 (Q): HA 4.187 4.187 4.278 -0.091 RESID 101 (Q): C 177.814 177.814 175.360 2.454 RESID 101 (Q): CA 59.512 59.512 56.372 3.140 RESID 101 (Q): CB 29.994 29.994 27.334 2.660 RESID 101 (Q): H 8.531 8.531 7.852 0.679 RESID 102 (D): N 117.937 117.937 120.143 -2.206 RESID 102 (D): HA 4.532 4.532 4.583 -0.051 RESID 102 (D): C 177.576 177.576 175.844 1.732 RESID 102 (D): CA 56.543 56.543 55.117 1.426 RESID 102 (D): CB 40.049 40.049 41.503 -1.454 RESID 102 (D): H 9.018 9.018 8.016 1.002 RESID 103 (D): N 118.802 118.802 119.838 -1.036 RESID 103 (D): HA 4.538 4.538 4.160 0.378 RESID 103 (D): C 178.115 178.115 177.294 0.821 RESID 103 (D): CA 56.612 56.612 56.470 0.142 RESID 103 (D): CB 39.856 39.856 40.781 -0.925 RESID 103 (D): H 7.950 7.950 8.220 -0.270 RESID 104 (F): N 112.778 112.778 116.780 -4.002 RESID 104 (F): HA 4.625 4.625 4.646 -0.021 RESID 104 (F): C 176.336 176.336 176.536 -0.200 RESID 104 (F): CA 58.303 58.303 58.058 0.245 RESID 104 (F): CB 40.282 40.282 40.608 -0.326 RESID 104 (F): H 7.181 7.181 7.253 -0.072 RESID 105 (G): N 108.053 108.053 108.124 -0.071 RESID 105 (G): C 174.593 174.593 174.265 0.328 RESID 105 (G): CA 47.237 47.237 44.915 2.322 RESID 105 (G): H 6.783 6.783 8.007 -1.224 RESID 106 (I): N 124.005 124.005 123.567 0.438 RESID 106 (I): HA 3.837 3.837 4.060 -0.223 RESID 106 (I): C 172.315 172.315 174.797 -2.482 RESID 106 (I): CA 60.252 60.252 60.397 -0.145 RESID 106 (I): CB 36.494 36.494 35.267 1.227 RESID 106 (I): H 8.682 8.682 8.382 0.300 RESID 107 (K): N 121.927 121.927 122.920 -0.993 RESID 107 (K): HA 4.697 4.697 5.006 -0.309 RESID 107 (K): CA 53.101 53.101 52.341 0.760 RESID 107 (K): CB 35.257 35.257 33.138 2.119 RESID 107 (K): H 8.084 8.084 7.973 0.111 RESID 108 (P): HA 4.699 4.699 4.518 0.181 RESID 108 (P): C 174.803 174.803 175.816 -1.013 RESID 108 (P): CA 62.155 62.155 62.776 -0.621 RESID 108 (P): CB 34.658 34.658 32.740 1.917 RESID 109 (G): N 109.491 109.491 107.667 1.824 RESID 109 (G): C 171.469 171.469 173.037 -1.568 RESID 109 (G): CA 43.517 43.517 43.865 -0.348 RESID 109 (G): H 7.983 7.983 8.375 -0.392 RESID 110 (I): N 113.678 113.678 125.871 -12.193 RESID 110 (I): HA 4.804 4.804 4.471 0.333 RESID 110 (I): C 174.798 174.798 174.145 0.653 RESID 110 (I): CA 59.955 59.955 59.624 0.331 RESID 110 (I): CB 43.231 43.231 40.989 2.242 RESID 110 (I): H 7.176 7.176 8.323 -1.147 RESID 111 (I): N 115.809 115.809 122.410 -6.601 RESID 111 (I): HA 5.144 5.144 4.175 0.969 RESID 111 (I): C 177.098 177.098 175.220 1.878 RESID 111 (I): CA 60.036 60.036 60.290 -0.254 RESID 111 (I): CB 38.631 38.631 39.369 -0.738 RESID 111 (I): H 8.371 8.371 8.001 0.370 RESID 112 (F): N 123.974 123.974 121.074 2.900 RESID 112 (F): HA 4.223 4.223 4.237 -0.014 RESID 112 (F): C 177.023 177.023 176.316 0.707 RESID 112 (F): CA 61.757 61.757 60.048 1.709 RESID 112 (F): CB 40.379 40.379 39.391 0.988 RESID 112 (F): H 9.410 9.410 7.646 1.764 RESID 113 (A): HA 4.164 4.164 4.273 -0.109 RESID 113 (A): CA 54.431 54.431 52.941 1.490 RESID 113 (A): CB 19.709 19.709 18.428 1.281 RESID 113 (A): H 9.707 9.707 8.557 1.150 RESID 114 (E): HA 4.380 4.380 4.409 -0.029 RESID 114 (E): C 176.521 176.521 176.632 -0.111 RESID 114 (E): CA 55.915 55.915 55.764 0.151 RESID 114 (E): CB 30.180 30.180 30.703 -0.523 RESID 114 (E): H 7.804 7.804 7.554 0.250 RESID 115 (M): N 121.325 121.325 122.651 -1.326 RESID 115 (M): HA 4.303 4.303 4.347 -0.044 RESID 115 (M): C 173.968 173.968 174.128 -0.160 RESID 115 (M): CA 55.062 55.062 53.780 1.282 RESID 115 (M): CB 31.976 31.976 32.986 -1.010 RESID 115 (M): H 7.514 7.514 7.444 0.070 RESID 116 (P): HA 4.292 4.292 4.608 -0.316 RESID 116 (P): C 176.829 176.829 175.978 0.851 RESID 116 (P): CA 63.807 63.807 63.137 0.670 RESID 116 (P): CB 31.459 31.459 31.702 -0.243 RESID 117 (H): HA 4.680 4.680 4.682 -0.002 RESID 117 (H): C 175.685 175.685 176.059 -0.374 RESID 117 (H): CA 55.391 55.391 54.657 0.733 RESID 117 (H): CB 29.986 29.986 32.109 -2.123 RESID 117 (H): H 8.366 8.366 8.540 -0.174 RESID 118 (G): N 108.899 108.899 108.657 0.242 RESID 118 (G): CA 45.325 45.325 44.715 0.610 RESID 118 (G): H 8.450 8.450 8.445 0.005 RESID 119 (R): N 118.493 118.493 120.690 -2.197 RESID 119 (R): H 8.340 8.340 8.458 -0.118 RESID 120 (Q): CB 29.683 29.683 30.512 -0.829 RESID 120 (Q): H 7.925 7.925 8.006 -0.081 RESID 121 (H): HA 4.523 4.523 4.827 -0.304 RESID 121 (H): CA 56.604 56.604 54.898 1.706 RESID 121 (H): CB 30.351 30.351 28.089 2.262 RESID 122 (L): N 121.248 121.248 122.732 -1.484 RESID 122 (L): HA 4.217 4.217 4.307 -0.090 RESID 122 (L): CA 55.093 55.093 55.738 -0.645 RESID 122 (L): CB 41.911 41.911 42.310 -0.399 RESID 122 (L): H 7.991 7.991 7.905 0.086 RESID 123 (Q): N 120.331 120.331 119.123 1.208 RESID 123 (Q): CB 29.674 29.674 29.726 -0.052 RESID 123 (Q): H 8.324 8.324 8.400 -0.076 RESID 124 (N): HA 3.904 3.904 4.860 -0.956 RESID 125 (L): HA 3.585 3.585 4.728 -1.143 RESID 125 (L): C 178.480 178.480 177.092 1.388 RESID 125 (L): CA 57.197 57.197 57.220 -0.023 RESID 125 (L): CB 40.425 40.425 42.178 -1.754 RESID 126 (D): N 118.356 118.356 117.556 0.800 RESID 126 (D): HA 4.423 4.423 4.330 0.093 RESID 126 (D): C 179.291 179.291 177.802 1.489 RESID 126 (D): CA 57.729 57.729 56.056 1.673 RESID 126 (D): CB 40.101 40.101 39.933 0.168 RESID 126 (D): H 7.786 7.786 8.234 -0.448 RESID 127 (D): HA 4.535 4.535 4.434 0.101 RESID 127 (D): CA 56.882 56.882 57.462 -0.580 RESID 127 (D): CB 39.678 39.678 41.029 -1.351 RESID 128 (A): HA 3.996 3.996 4.311 -0.315 RESID 128 (A): CA 54.072 54.072 54.413 -0.341 RESID 128 (A): CB 18.621 18.621 18.971 -0.350 RESID 129 (V): N 113.952 113.952 114.815 -0.863 RESID 129 (V): HA 5.338 5.338 4.041 1.297 RESID 129 (V): CA 62.445 62.445 62.487 -0.042 RESID 129 (V): CB 33.008 33.008 31.361 1.647 RESID 129 (V): H 7.791 7.791 7.453 0.338 RESID 130 (N): HA 4.230 4.230 4.960 -0.730 RESID 130 (N): CB 41.594 41.594 40.254 1.340 RESID 130 (N): H 7.120 7.120 7.867 -0.747 RESID 131 (G): C 172.482 172.482 172.762 -0.280 RESID 131 (G): CA 45.545 45.545 45.174 0.371 RESID 132 (S): N 111.392 111.392 113.988 -2.596 RESID 132 (S): HA 4.401 4.401 4.261 0.140 RESID 132 (S): C 172.693 172.693 172.760 -0.067 RESID 132 (S): CA 55.450 55.450 57.742 -2.292 RESID 132 (S): CB 66.854 66.854 65.898 0.956 RESID 132 (S): H 7.189 7.189 7.165 0.024 RESID 133 (A): N 121.359 121.359 122.925 -1.566 RESID 133 (A): HA 4.435 4.435 4.673 -0.238 RESID 133 (A): C 177.717 177.717 174.801 2.916 RESID 133 (A): CA 53.160 53.160 50.971 2.188 RESID 133 (A): CB 18.578 18.578 20.357 -1.779 RESID 133 (A): H 6.930 6.930 8.455 -1.525 RESID 134 (W): N 114.958 114.958 113.973 0.985 RESID 134 (W): HA 5.855 5.855 5.227 0.628 RESID 134 (W): C 177.146 177.146 174.689 2.457 RESID 134 (W): CA 58.416 58.416 56.329 2.087 RESID 134 (W): CB 32.868 32.868 32.908 -0.040 RESID 134 (W): H 7.872 7.872 7.422 0.450 RESID 135 (T): N 121.820 121.820 111.084 10.736 RESID 135 (T): HA 5.278 5.278 5.177 0.101 RESID 135 (T): C 173.684 173.684 173.885 -0.201 RESID 135 (T): CA 62.154 62.154 60.175 1.979 RESID 135 (T): CB 69.761 69.761 71.065 -1.304 RESID 135 (T): H 8.979 8.979 8.677 0.302 RESID 136 (I): N 128.878 128.878 125.839 3.039 RESID 136 (I): HA 4.946 4.946 5.262 -0.316 RESID 136 (I): C 175.262 175.262 175.288 -0.026 RESID 136 (I): CA 59.626 59.626 60.095 -0.469 RESID 136 (I): CB 39.775 39.775 39.857 -0.082 RESID 136 (I): H 9.521 9.521 8.030 1.491 RESID 137 (L): N 126.554 126.554 124.232 2.322 RESID 137 (L): HA 4.786 4.786 5.111 -0.325 RESID 137 (L): C 173.786 173.786 176.168 -2.382 RESID 137 (L): CA 52.498 52.498 53.055 -0.557 RESID 137 (L): CB 41.216 41.216 44.014 -2.798 RESID 137 (L): H 8.539 8.539 8.130 0.409 RESID 138 (L): N 126.236 126.236 124.304 1.932 RESID 138 (L): HA 4.312 4.312 4.106 0.206 RESID 138 (L): C 173.751 173.751 175.752 -2.001 RESID 138 (L): CA 54.761 54.761 54.405 0.356 RESID 138 (L): CB 41.669 41.669 40.089 1.581 RESID 138 (L): H 7.954 7.954 7.879 0.075 RESID 139 (L): N 126.937 126.937 128.851 -1.914 RESID 139 (L): HA 3.632 3.632 4.383 -0.751 RESID 139 (L): C 173.927 173.927 175.941 -2.014 RESID 139 (L): CA 56.748 56.748 55.221 1.527 RESID 139 (L): CB 40.962 40.962 41.301 -0.339 RESID 139 (L): H 8.737 8.737 7.899 0.838 RESID 140 (T): N 116.658 116.658 117.990 -1.332 RESID 140 (T): HA 4.846 4.846 4.622 0.224 RESID 140 (T): C 175.516 175.516 174.681 0.835 RESID 140 (T): CA 59.850 59.850 60.440 -0.590 RESID 140 (T): CB 73.512 73.512 72.247 1.265 RESID 140 (T): H 7.223 7.223 7.895 -0.672 RESID 141 (E): N 120.916 120.916 122.234 -1.318 RESID 141 (E): HA 4.151 4.151 3.940 0.211 RESID 141 (E): C 179.685 179.685 177.526 2.159 RESID 141 (E): CA 60.026 60.026 60.656 -0.630 RESID 141 (E): CB 28.761 28.761 29.588 -0.827 RESID 141 (E): H 9.694 9.694 9.049 0.645 RESID 142 (N): N 118.393 118.393 115.971 2.422 RESID 142 (N): HA 4.463 4.463 4.566 -0.103 RESID 142 (N): C 176.654 176.654 176.175 0.479 RESID 142 (N): CA 56.306 56.306 54.759 1.547 RESID 142 (N): CB 37.416 37.416 38.449 -1.032 RESID 142 (N): H 8.390 8.390 8.226 0.164 RESID 143 (F): N 116.911 116.911 118.879 -1.968 RESID 143 (F): HA 4.300 4.300 4.576 -0.276 RESID 143 (F): C 177.764 177.764 176.009 1.755 RESID 143 (F): CA 61.410 61.410 58.438 2.972 RESID 143 (F): CB 39.996 39.996 39.497 0.499 RESID 143 (F): H 7.857 7.857 7.729 0.128 RESID 144 (L): N 120.359 120.359 122.788 -2.429 RESID 144 (L): HA 4.113 4.113 3.831 0.282 RESID 144 (L): C 177.076 177.076 178.441 -1.365 RESID 144 (L): CA 57.663 57.663 58.447 -0.784 RESID 144 (L): CB 42.413 42.413 41.226 1.187 RESID 144 (L): H 8.054 8.054 8.501 -0.447 RESID 145 (R): N 116.602 116.602 116.797 -0.195 RESID 145 (R): HA 4.091 4.091 4.008 0.083 RESID 145 (R): C 177.311 177.311 178.862 -1.551 RESID 145 (R): CA 58.679 58.679 58.176 0.503 RESID 145 (R): CB 31.253 31.253 28.921 2.332 RESID 145 (R): H 7.801 7.801 8.128 -0.327 RESID 146 (D): N 113.741 113.741 117.028 -3.287 RESID 146 (D): HA 4.869 4.869 4.321 0.548 RESID 146 (D): C 177.071 177.071 176.922 0.149 RESID 146 (D): CA 55.630 55.630 56.797 -1.167 RESID 146 (D): CB 42.599 42.599 40.660 1.939 RESID 146 (D): H 8.356 8.356 8.203 0.153 RESID 147 (T): N 116.904 116.904 109.892 7.012 RESID 147 (T): HA 4.337 4.337 3.875 0.462 RESID 147 (T): C 176.428 176.428 176.093 0.335 RESID 147 (T): CA 65.465 65.465 62.567 2.898 RESID 147 (T): CB 68.835 68.835 68.912 -0.077 RESID 147 (T): H 7.740 7.740 7.598 0.142 RESID 148 (W): N 120.338 120.338 122.908 -2.570 RESID 148 (W): HA 3.825 3.825 4.508 -0.683 RESID 148 (W): C 176.661 176.661 176.501 0.160 RESID 148 (W): CA 58.972 58.972 59.112 -0.140 RESID 148 (W): CB 30.748 30.748 31.198 -0.450 RESID 148 (W): H 8.245 8.245 8.460 -0.215 RESID 149 (C): N 111.177 111.177 118.078 -6.901 RESID 149 (C): HA 4.127 4.127 3.809 0.318 RESID 149 (C): C 174.065 174.065 175.752 -1.687 RESID 149 (C): CA 58.482 58.482 60.813 -2.331 RESID 149 (C): CB 26.987 26.987 27.690 -0.703 RESID 149 (C): H 7.045 7.045 7.853 -0.808 RESID 150 (N): N 118.034 118.034 118.846 -0.812 RESID 150 (N): HA 5.218 5.218 4.026 1.192 RESID 150 (N): C 175.839 175.839 177.288 -1.449 RESID 150 (N): CA 53.355 53.355 55.832 -2.477 RESID 150 (N): CB 40.393 40.393 37.904 2.489 RESID 150 (N): H 7.589 7.589 7.538 0.051 RESID 151 (F): N 122.427 122.427 118.304 4.123 RESID 151 (F): HA 3.886 3.886 4.397 -0.511 RESID 151 (F): CA 61.683 61.683 59.294 2.389 RESID 151 (F): CB 37.439 37.439 37.976 -0.537 RESID 151 (F): H 7.857 7.857 7.505 0.352 RESID 152 (Q): N 109.068 109.068 119.551 -10.483 RESID 152 (Q): HA 3.904 3.904 3.854 0.050 RESID 152 (Q): C 175.732 175.732 177.847 -2.115 RESID 152 (Q): CA 57.067 57.067 58.474 -1.407 RESID 152 (Q): CB 27.431 27.431 27.984 -0.553 RESID 152 (Q): H 7.641 7.641 7.603 0.038 RESID 153 (F): N 117.576 117.576 113.776 3.800 RESID 153 (F): HA 4.410 4.410 4.321 0.089 RESID 153 (F): C 174.659 174.659 176.122 -1.463 RESID 153 (F): CA 57.631 57.631 58.251 -0.619 RESID 153 (F): CB 38.362 38.362 39.076 -0.714 RESID 153 (F): H 6.917 6.917 7.640 -0.723 RESID 154 (Y): N 120.952 120.952 118.775 2.177 RESID 154 (Y): HA 4.734 4.734 4.869 -0.135 RESID 154 (Y): C 175.226 175.226 176.505 -1.279 RESID 154 (Y): CA 58.430 58.430 54.419 4.011 RESID 154 (Y): CB 38.287 38.287 36.967 1.320 RESID 154 (Y): H 7.742 7.742 7.719 0.023 RESID 155 (T): N 119.999 119.999 118.636 1.363 RESID 155 (T): HA 3.791 3.791 3.904 -0.113 RESID 155 (T): C 176.811 176.811 175.918 0.893 RESID 155 (T): CA 66.374 66.374 65.556 0.818 RESID 155 (T): CB 69.285 69.285 68.641 0.644 RESID 155 (T): H 8.908 8.908 8.743 0.165 RESID 156 (S): N 119.594 119.594 117.085 2.509 RESID 156 (S): HA 4.382 4.382 4.237 0.145 RESID 156 (S): C 176.859 176.859 176.475 0.384 RESID 156 (S): CA 62.313 62.313 61.062 1.251 RESID 156 (S): CB 62.501 62.501 62.645 -0.144 RESID 156 (S): H 9.186 9.186 8.271 0.915 RESID 157 (L): N 122.924 122.924 123.376 -0.452 RESID 157 (L): HA 3.933 3.933 3.820 0.113 RESID 157 (L): C 178.537 178.537 178.720 -0.183 RESID 157 (L): CA 58.194 58.194 57.162 1.032 RESID 157 (L): CB 41.231 41.231 41.572 -0.341 RESID 157 (L): H 7.734 7.734 8.352 -0.618 RESID 158 (M): N 116.451 116.451 116.345 0.106 RESID 158 (M): HA 4.510 4.510 3.837 0.673 RESID 158 (M): C 179.292 179.292 178.054 1.238 RESID 158 (M): CA 56.193 56.193 58.089 -1.895 RESID 158 (M): H 8.366 8.366 7.543 0.823 RESID 159 (N): N 118.316 118.316 116.506 1.810 RESID 159 (N): HA 4.569 4.569 4.484 0.085 RESID 159 (N): C 177.766 177.766 178.031 -0.265 RESID 159 (N): CA 56.009 56.009 56.141 -0.132 RESID 159 (N): CB 36.843 36.843 38.385 -1.542 RESID 159 (N): H 8.534 8.534 7.669 0.865 RESID 160 (S): N 115.660 115.660 116.834 -1.174 RESID 160 (S): HA 4.580 4.580 4.179 0.401 RESID 160 (S): C 180.435 180.435 175.952 4.483 RESID 160 (S): CA 61.615 61.615 61.348 0.267 RESID 160 (S): CB 62.656 62.656 63.050 -0.395 RESID 160 (S): H 8.154 8.154 7.954 0.200 RESID 161 (V): N 125.026 125.026 121.461 3.565 RESID 161 (V): HA 3.579 3.579 3.790 -0.211 RESID 161 (V): C 176.113 176.113 175.656 0.457 RESID 161 (V): CA 67.327 67.327 65.639 1.688 RESID 161 (V): CB 31.640 31.640 31.298 0.342 RESID 161 (V): H 8.861 8.861 8.147 0.714 RESID 162 (N): N 114.341 114.341 115.735 -1.394 RESID 162 (N): HA 4.817 4.817 4.698 0.119 RESID 162 (N): C 174.019 174.019 174.821 -0.802 RESID 162 (N): CA 53.401 53.401 52.764 0.637 RESID 162 (N): CB 38.448 38.448 39.285 -0.837 RESID 162 (N): H 8.116 8.116 7.480 0.636 RESID 163 (R): N 115.305 115.305 116.496 -1.191 RESID 163 (R): HA 4.288 4.288 3.910 0.378 RESID 163 (R): C 176.343 176.343 174.867 1.476 RESID 163 (R): CA 57.698 57.698 57.103 0.595 RESID 163 (R): CB 27.739 27.739 27.148 0.591 RESID 163 (R): H 8.291 8.291 7.974 0.317 RESID 164 (Q): N 114.381 114.381 116.816 -2.435 RESID 164 (Q): HA 4.614 4.614 4.104 0.510 RESID 164 (Q): C 175.660 175.660 177.054 -1.394 RESID 164 (Q): CA 54.464 54.464 56.770 -2.306 RESID 164 (Q): CB 30.278 30.278 28.817 1.461 RESID 164 (Q): H 8.823 8.823 7.802 1.021 RESID 165 (H): N 123.565 123.565 119.500 4.065 RESID 165 (H): HA 4.237 4.237 4.630 -0.393 RESID 165 (H): C 176.474 176.474 174.487 1.987 RESID 165 (H): CA 57.096 57.096 55.591 1.505 RESID 165 (H): CB 31.549 31.549 28.360 3.189 RESID 165 (H): H 8.008 8.008 8.838 -0.830 RESID 166 (K): N 126.909 126.909 121.672 5.237 RESID 166 (K): HA 4.000 4.000 4.507 -0.507 RESID 166 (K): C 177.153 177.153 176.092 1.061 RESID 166 (K): CA 59.046 59.046 53.378 5.668 RESID 166 (K): CB 33.665 33.665 35.189 -1.524 RESID 166 (K): H 8.320 8.320 8.002 0.318 RESID 167 (Y): N 113.200 113.200 116.988 -3.788 RESID 167 (Y): HA 5.097 5.097 4.322 0.775 RESID 167 (Y): C 172.019 172.019 175.760 -3.741 RESID 167 (Y): CA 57.352 57.352 60.376 -3.024 RESID 167 (Y): CB 39.241 39.241 38.488 0.753 RESID 167 (Y): H 9.807 9.807 8.648 1.159 RESID 168 (N): N 125.160 125.160 116.348 8.812 RESID 168 (N): HA 5.260 5.260 4.915 0.345 RESID 168 (N): C 174.604 174.604 174.113 0.491 RESID 168 (N): CA 52.756 52.756 51.575 1.181 RESID 168 (N): CB 43.056 43.056 41.179 1.877 RESID 168 (N): H 7.910 7.910 6.882 1.028 RESID 169 (S): N 117.630 117.630 117.550 0.080 RESID 169 (S): HA 4.913 4.913 4.690 0.223 RESID 169 (S): C 173.136 173.136 172.640 0.496 RESID 169 (S): CA 57.629 57.629 57.131 0.498 RESID 169 (S): CB 65.921 65.921 66.718 -0.797 RESID 169 (S): H 7.778 7.778 8.380 -0.602 RESID 170 (V): N 120.328 120.328 123.753 -3.425 RESID 170 (V): HA 5.092 5.092 4.769 0.323 RESID 170 (V): C 175.461 175.461 174.569 0.892 RESID 170 (V): CA 60.171 60.171 60.869 -0.698 RESID 170 (V): CB 33.668 33.668 33.538 0.130 RESID 170 (V): H 8.203 8.203 8.695 -0.492 RESID 171 (I): N 123.237 123.237 127.069 -3.832 RESID 171 (I): HA 4.711 4.711 4.699 0.012 RESID 171 (I): C 174.028 174.028 173.404 0.624 RESID 171 (I): CA 56.099 56.099 57.033 -0.935 RESID 171 (I): CB 40.482 40.482 41.966 -1.484 RESID 171 (I): H 9.012 9.012 9.179 -0.167 RESID 172 (P): HA 4.595 4.595 4.654 -0.059 RESID 172 (P): C 174.587 174.587 175.857 -1.270 RESID 172 (P): CA 62.498 62.498 62.334 0.165 RESID 172 (P): CB 32.485 32.485 31.350 1.135 RESID 173 (M): N 123.316 123.316 124.600 -1.284 RESID 173 (M): HA 5.487 5.487 4.967 0.520 RESID 173 (M): C 173.766 173.766 175.140 -1.374 RESID 173 (M): CA 53.912 53.912 55.864 -1.952 RESID 173 (M): CB 36.600 36.600 35.062 1.538 RESID 173 (M): H 9.082 9.082 8.089 0.993 RESID 174 (R): N 127.500 127.500 119.861 7.639 RESID 174 (R): HA 5.000 5.000 4.987 0.013 RESID 174 (R): C 173.940 173.940 173.695 0.245 RESID 174 (R): CA 52.954 52.954 51.970 0.984 RESID 174 (R): CB 30.546 30.546 31.139 -0.593 RESID 174 (R): H 8.822 8.822 8.311 0.511 RESID 175 (P): HA 4.744 4.744 4.575 0.169 RESID 175 (P): C 175.505 175.505 176.308 -0.803 RESID 175 (P): CA 61.837 61.837 62.166 -0.329 RESID 175 (P): CB 33.332 33.332 32.705 0.627 RESID 176 (L): N 115.861 115.861 119.925 -4.064 RESID 176 (L): HA 3.674 3.674 4.477 -0.803 RESID 176 (L): C 177.418 177.418 178.392 -0.974 RESID 176 (L): CA 57.282 57.282 56.540 0.742 RESID 176 (L): CB 43.799 43.799 41.063 2.736 RESID 176 (L): H 8.092 8.092 8.331 -0.239 RESID 177 (N): N 110.979 110.979 116.091 -5.112 RESID 177 (N): HA 4.731 4.731 4.580 0.151 RESID 177 (N): C 173.079 173.079 175.228 -2.149 RESID 177 (N): CA 52.423 52.423 54.350 -1.927 RESID 177 (N): CB 39.418 39.418 38.107 1.311 RESID 177 (N): H 7.181 7.181 8.281 -1.100 RESID 178 (N): N 117.997 117.997 118.657 -0.660 RESID 178 (N): HA 4.367 4.367 4.948 -0.581 RESID 178 (N): CA 53.426 53.426 51.076 2.350 RESID 178 (N): CB 38.787 38.787 39.969 -1.182 RESID 178 (N): H 9.052 9.052 8.075 0.977 RESID 179 (P): HA 4.430 4.430 4.413 0.017 RESID 179 (P): C 177.073 177.073 175.243 1.830 RESID 179 (P): CA 62.810 62.810 62.628 0.182 RESID 179 (P): CB 31.286 31.286 32.697 -1.411 RESID 180 (L): N 123.894 123.894 123.639 0.255 RESID 180 (L): HA 4.309 4.309 4.763 -0.454 RESID 180 (L): C 174.352 174.352 174.878 -0.526 RESID 180 (L): CA 51.976 51.976 52.493 -0.517 RESID 180 (L): CB 43.561 43.561 43.916 -0.355 RESID 180 (L): H 7.873 7.873 8.483 -0.610 RESID 181 (P): HA 4.406 4.406 4.732 -0.326 RESID 181 (P): C 178.584 178.584 177.763 0.821 RESID 181 (P): CA 63.248 63.248 62.141 1.107 RESID 181 (P): CB 32.570 32.570 32.716 -0.146 RESID 182 (R): N 126.222 126.222 120.608 5.614 RESID 182 (R): HA 3.709 3.709 3.969 -0.260 RESID 182 (R): C 179.685 179.685 178.718 0.967 RESID 182 (R): CA 60.639 60.639 59.550 1.089 RESID 182 (R): CB 29.946 29.946 29.928 0.018 RESID 182 (R): H 9.236 9.236 8.744 0.492 RESID 183 (E): N 117.101 117.101 119.002 -1.901 RESID 183 (E): HA 4.152 4.152 4.098 0.054 RESID 183 (E): C 176.838 176.838 177.320 -0.482 RESID 183 (E): CA 58.799 58.799 58.506 0.293 RESID 183 (E): CB 28.263 28.263 29.238 -0.975 RESID 183 (E): H 9.859 9.859 8.664 1.195 RESID 184 (R): N 117.188 117.188 115.388 1.800 RESID 184 (R): HA 4.338 4.338 4.620 -0.282 RESID 184 (R): C 175.299 175.299 175.704 -0.405 RESID 184 (R): CA 55.164 55.164 54.865 0.299 RESID 184 (R): CB 30.712 30.712 31.954 -1.242 RESID 184 (R): H 7.453 7.453 7.726 -0.273 RESID 185 (T): N 118.284 118.284 117.280 1.004 RESID 185 (T): HA 3.847 3.847 4.502 -0.655 RESID 185 (T): C 172.217 172.217 172.353 -0.136 RESID 185 (T): CA 62.037 62.037 59.817 2.220 RESID 185 (T): CB 69.518 69.518 69.847 -0.329 RESID 185 (T): H 7.395 7.395 7.434 -0.039 RESID 186 (P): HA 4.127 4.127 4.534 -0.407 RESID 186 (P): CA 62.876 62.876 61.863 1.013 RESID 186 (P): CB 32.646 32.646 31.941 0.705 RESID 187 (F): N 125.626 125.626 117.081 8.545 RESID 187 (F): HA 4.051 4.051 4.300 -0.249 RESID 187 (F): C 178.110 178.110 175.543 2.567 RESID 187 (F): CA 62.064 62.064 60.074 1.990 RESID 187 (F): CB 38.873 38.873 37.755 1.119 RESID 187 (F): H 8.787 8.787 8.436 0.351 RESID 188 (A): N 118.568 118.568 121.882 -3.314 RESID 188 (A): HA 4.076 4.076 4.330 -0.254 RESID 188 (A): C 178.312 178.312 179.807 -1.495 RESID 188 (A): CA 54.355 54.355 53.876 0.479 RESID 188 (A): CB 18.958 18.958 18.879 0.079 RESID 188 (A): H 9.102 9.102 7.638 1.464 RESID 189 (L): N 109.912 109.912 120.815 -10.903 RESID 189 (L): HA 4.397 4.397 4.051 0.346 RESID 189 (L): C 177.467 177.467 179.034 -1.567 RESID 189 (L): CA 53.435 53.435 57.448 -4.013 RESID 189 (L): CB 41.928 41.928 41.752 0.176 RESID 189 (L): H 7.448 7.448 7.965 -0.517 RESID 190 (Q): N 118.822 118.822 116.946 1.876 RESID 190 (Q): HA 4.063 4.063 4.122 -0.059 RESID 190 (Q): C 176.574 176.574 176.618 -0.044 RESID 190 (Q): CA 57.898 57.898 58.055 -0.157 RESID 190 (Q): CB 28.201 28.201 28.587 -0.386 RESID 190 (Q): H 7.589 7.589 8.433 -0.844 RESID 191 (T): N 107.881 107.881 108.615 -0.734 RESID 191 (T): HA 4.267 4.267 4.576 -0.309 RESID 191 (T): C 173.935 173.935 174.582 -0.647 RESID 191 (T): CA 61.435 61.435 60.922 0.513 RESID 191 (T): CB 68.910 68.910 69.772 -0.862 RESID 191 (T): H 7.378 7.378 7.549 -0.171 RESID 192 (I): N 120.903 120.903 122.544 -1.641 RESID 192 (I): HA 4.156 4.156 4.220 -0.064 RESID 192 (I): C 175.244 175.244 175.040 0.204 RESID 192 (I): CA 60.808 60.808 59.673 1.135 RESID 192 (I): CB 39.705 39.705 41.189 -1.484 RESID 192 (I): H 7.247 7.247 7.993 -0.746 RESID 193 (N): N 123.645 123.645 122.110 1.535 RESID 193 (N): HA 4.434 4.434 4.548 -0.114 RESID 193 (N): C 173.775 173.775 174.137 -0.362 RESID 193 (N): CA 54.222 54.222 52.614 1.608 RESID 193 (N): CB 38.172 38.172 36.193 1.979 RESID 193 (N): H 8.491 8.491 8.693 -0.202 RESID 194 (A): N 123.573 123.573 122.957 0.616 RESID 194 (A): HA 4.610 4.610 4.423 0.187 RESID 194 (A): C 177.967 177.967 176.482 1.485 RESID 194 (A): CA 50.876 50.876 51.126 -0.249 RESID 194 (A): CB 20.142 20.142 20.013 0.129 RESID 194 (A): H 8.028 8.028 8.381 -0.353 RESID 195 (L): N 120.688 120.688 124.995 -4.307 RESID 195 (L): HA 4.538 4.538 4.347 0.191 RESID 195 (L): C 175.857 175.857 175.936 -0.079 RESID 195 (L): CA 53.843 53.843 55.335 -1.492 RESID 195 (L): CB 44.325 44.325 43.017 1.308 RESID 195 (L): H 8.592 8.592 8.560 0.032 RESID 196 (E): N 125.671 125.671 124.556 1.115 RESID 196 (E): HA 4.751 4.751 4.469 0.282 RESID 196 (E): C 175.517 175.517 175.544 -0.027 RESID 196 (E): CA 54.873 54.873 55.923 -1.050 RESID 196 (E): CB 30.224 30.224 30.971 -0.747 RESID 196 (E): H 9.179 9.179 8.671 0.508 RESID 197 (E): N 126.907 126.907 126.515 0.392 RESID 197 (E): HA 2.522 2.522 4.171 -1.649 RESID 197 (E): C 175.709 175.709 176.839 -1.130 RESID 197 (E): CA 58.585 58.585 57.592 0.993 RESID 197 (E): CB 30.408 30.408 30.163 0.245 RESID 197 (E): H 7.843 7.843 8.146 -0.303 RESID 198 (E): N 113.112 113.112 117.735 -4.623 RESID 198 (E): HA 3.993 3.993 4.387 -0.394 RESID 198 (E): C 176.498 176.498 176.057 0.441 RESID 198 (E): CA 56.136 56.136 55.944 0.192 RESID 198 (E): CB 29.577 29.577 29.135 0.442 RESID 198 (E): H 8.501 8.501 8.305 0.196 RESID 199 (S): N 114.023 114.023 114.664 -0.641 RESID 199 (S): HA 4.401 4.401 4.693 -0.292 RESID 199 (S): C 177.207 177.207 175.315 1.892 RESID 199 (S): CA 57.608 57.608 55.760 1.848 RESID 199 (S): CB 64.481 64.481 64.810 -0.329 RESID 199 (S): H 7.582 7.582 7.491 0.091 RESID 200 (R): HA 4.259 4.259 4.227 0.032 RESID 200 (R): C 177.821 177.821 177.205 0.616 RESID 200 (R): CA 58.348 58.348 58.145 0.202 RESID 200 (R): CB 29.678 29.678 30.215 -0.537 RESID 201 (G): N 105.077 105.077 105.955 -0.878 RESID 201 (G): C 174.646 174.646 174.845 -0.199 RESID 201 (G): CA 44.950 44.950 44.429 0.521 RESID 201 (G): H 8.590 8.590 7.715 0.875 RESID 202 (F): N 122.148 122.148 123.896 -1.748 RESID 202 (F): HA 4.500 4.500 4.667 -0.167 RESID 202 (F): C 172.781 172.781 174.461 -1.680 RESID 202 (F): CA 62.397 62.397 60.523 1.874 RESID 202 (F): CB 36.737 36.737 37.209 -0.472 RESID 202 (F): H 7.728 7.728 8.635 -0.907 RESID 203 (P): HA 3.841 3.841 3.525 0.316 RESID 203 (P): C 178.972 178.972 178.361 0.611 RESID 203 (P): CA 66.509 66.509 65.518 0.991 RESID 203 (P): CB 30.921 30.921 30.809 0.112 RESID 204 (T): N 111.604 111.604 115.225 -3.621 RESID 204 (T): HA 4.007 4.007 3.795 0.212 RESID 204 (T): C 176.296 176.296 176.375 -0.079 RESID 204 (T): CA 65.322 65.322 67.622 -2.300 RESID 204 (T): CB 68.767 68.767 68.226 0.541 RESID 204 (T): H 7.187 7.187 8.031 -0.844 RESID 205 (Q): N 122.378 122.378 119.978 2.400 RESID 205 (Q): HA 3.872 3.872 3.813 0.059 RESID 205 (Q): C 178.210 178.210 178.074 0.136 RESID 205 (Q): CA 58.788 58.788 59.246 -0.458 RESID 205 (Q): CB 28.369 28.369 28.570 -0.201 RESID 205 (Q): H 7.980 7.980 8.228 -0.248 RESID 206 (V): N 118.057 118.057 119.178 -1.121 RESID 206 (V): HA 3.007 3.007 2.747 0.260 RESID 206 (V): C 177.447 177.447 177.851 -0.404 RESID 206 (V): CA 66.858 66.858 66.010 0.848 RESID 206 (V): CB 31.341 31.341 30.889 0.452 RESID 206 (V): H 7.762 7.762 7.444 0.318 RESID 207 (E): N 116.714 116.714 119.153 -2.439 RESID 207 (E): HA 3.834 3.834 3.740 0.094 RESID 207 (E): C 178.298 178.298 177.310 0.988 RESID 207 (E): CA 58.871 58.871 58.741 0.130 RESID 207 (E): CB 29.666 29.666 29.554 0.112 RESID 207 (E): H 7.250 7.250 7.687 -0.437 RESID 208 (R): N 115.850 115.850 118.069 -2.219 RESID 208 (R): HA 3.965 3.965 3.894 0.071 RESID 208 (R): C 178.192 178.192 178.885 -0.693 RESID 208 (R): CA 58.301 58.301 58.672 -0.371 RESID 208 (R): CB 30.529 30.529 30.310 0.219 RESID 208 (R): H 7.682 7.682 7.795 -0.113 RESID 209 (I): N 117.625 117.625 117.720 -0.095 RESID 209 (I): HA 3.590 3.590 3.391 0.199 RESID 209 (I): C 177.825 177.825 176.249 1.576 RESID 209 (I): CA 63.884 63.884 63.799 0.085 RESID 209 (I): CB 38.937 38.937 37.364 1.573 RESID 209 (I): H 7.666 7.666 7.712 -0.046 RESID 210 (F): N 117.262 117.262 116.861 0.401 RESID 210 (F): HA 3.326 3.326 3.352 -0.026 RESID 210 (F): C 176.470 176.470 173.798 2.672 RESID 210 (F): CA 57.305 57.305 54.715 2.590 RESID 210 (F): CB 36.280 36.280 36.118 0.161 RESID 210 (F): H 7.261 7.261 6.544 0.717 RESID 211 (Q): N 121.574 121.574 120.482 1.092 RESID 211 (Q): HA 4.387 4.387 4.664 -0.277 RESID 211 (Q): C 177.577 177.577 175.739 1.838 RESID 211 (Q): CA 55.401 55.401 53.888 1.513 RESID 211 (Q): CB 30.834 30.834 31.867 -1.033 RESID 211 (Q): H 7.556 7.556 7.513 0.043 RESID 212 (E): N 128.757 128.757 125.812 2.945 RESID 212 (E): HA 4.370 4.370 4.115 0.255 RESID 212 (E): C 178.432 178.432 178.300 0.132 RESID 212 (E): CA 59.697 59.697 60.520 -0.823 RESID 212 (E): CB 29.498 29.498 29.375 0.122 RESID 212 (E): H 9.446 9.446 9.121 0.325 RESID 213 (S): N 112.711 112.711 113.667 -0.956 RESID 213 (S): HA 4.218 4.218 4.273 -0.055 RESID 213 (S): C 177.218 177.218 176.393 0.825 RESID 213 (S): CA 61.335 61.335 61.407 -0.072 RESID 213 (S): CB 61.683 61.683 62.988 -1.305 RESID 213 (S): H 9.131 9.131 8.648 0.483 RESID 214 (V): N 124.019 124.019 120.691 3.328 RESID 214 (V): HA 3.996 3.996 4.027 -0.031 RESID 214 (V): C 177.443 177.443 176.703 0.740 RESID 214 (V): CA 65.703 65.703 65.139 0.564 RESID 214 (V): CB 32.043 32.043 32.334 -0.291 RESID 214 (V): H 6.995 6.995 8.076 -1.081 RESID 215 (Y): N 120.541 120.541 122.326 -1.785 RESID 215 (Y): HA 3.784 3.784 4.148 -0.364 RESID 215 (Y): C 176.586 176.586 177.380 -0.794 RESID 215 (Y): CA 62.223 62.223 60.023 2.200 RESID 215 (Y): CB 37.549 37.549 38.027 -0.478 RESID 215 (Y): H 8.264 8.264 8.734 -0.470 RESID 216 (K): N 116.192 116.192 118.058 -1.866 RESID 216 (K): HA 3.807 3.807 3.762 0.045 RESID 216 (K): C 179.735 179.735 179.036 0.699 RESID 216 (K): CA 59.393 59.393 59.870 -0.477 RESID 216 (K): CB 32.062 32.062 31.527 0.535 RESID 216 (K): H 8.624 8.624 8.581 0.043 RESID 217 (T): N 117.779 117.779 116.868 0.911 RESID 217 (T): HA 3.982 3.982 3.965 0.017 RESID 217 (T): C 176.848 176.848 176.821 0.027 RESID 217 (T): CA 66.991 66.991 66.785 0.206 RESID 217 (T): CB 68.827 68.827 68.640 0.187 RESID 217 (T): H 7.903 7.903 8.002 -0.099 RESID 218 (Q): N 121.033 121.033 119.740 1.293 RESID 218 (Q): HA 4.433 4.433 3.904 0.529 RESID 218 (Q): C 177.595 177.595 178.585 -0.990 RESID 218 (Q): CA 58.005 58.005 59.083 -1.078 RESID 218 (Q): H 8.594 8.594 8.066 0.528 RESID 219 (Q): N 120.078 120.078 119.522 0.556 RESID 219 (Q): HA 2.580 2.580 4.183 -1.603 RESID 219 (Q): C 177.808 177.808 178.273 -0.465 RESID 219 (Q): CA 58.582 58.582 58.785 -0.203 RESID 219 (Q): CB 28.480 28.480 27.740 0.740 RESID 219 (Q): H 8.707 8.707 8.355 0.351 RESID 220 (T): N 115.867 115.867 116.877 -1.010 RESID 220 (T): HA 3.797 3.797 4.104 -0.307 RESID 220 (T): C 175.779 175.779 176.920 -1.141 RESID 220 (T): CA 66.862 66.862 66.920 -0.058 RESID 220 (T): CB 68.842 68.842 68.750 0.092 RESID 220 (T): H 7.714 7.714 8.036 -0.322 RESID 221 (I): N 122.715 122.715 120.661 2.054 RESID 221 (I): HA 3.736 3.736 3.987 -0.251 RESID 221 (I): C 179.258 179.258 177.593 1.665 RESID 221 (I): CA 64.899 64.899 64.923 -0.024 RESID 221 (I): CB 38.134 38.134 37.886 0.248 RESID 221 (I): H 7.260 7.260 8.405 -1.145 RESID 222 (W): N 124.800 124.800 123.058 1.742 RESID 222 (W): HA 3.177 3.177 4.173 -0.996 RESID 222 (W): C 177.809 177.809 177.390 0.419 RESID 222 (W): CA 61.153 61.153 61.362 -0.209 RESID 222 (W): CB 26.892 26.892 29.502 -2.610 RESID 222 (W): H 8.346 8.346 8.138 0.208 RESID 223 (K): N 119.636 119.636 117.150 2.486 RESID 223 (K): HA 2.986 2.986 3.652 -0.666 RESID 223 (K): C 178.715 178.715 179.093 -0.378 RESID 223 (K): CA 59.402 59.402 58.699 0.703 RESID 223 (K): CB 32.206 32.206 31.542 0.664 RESID 223 (K): H 8.452 8.452 8.161 0.291 RESID 224 (E): N 117.296 117.296 118.594 -1.298 RESID 224 (E): HA 4.000 4.000 4.284 -0.284 RESID 224 (E): C 178.927 178.927 178.407 0.520 RESID 224 (E): CA 58.614 58.614 58.462 0.152 RESID 224 (E): CB 29.631 29.631 29.681 -0.050 RESID 224 (E): H 7.671 7.671 7.727 -0.056 RESID 225 (T): N 112.447 112.447 116.503 -4.056 RESID 225 (T): HA 4.154 4.154 3.989 0.165 RESID 225 (T): C 176.056 176.056 175.773 0.283 RESID 225 (T): CA 64.515 64.515 64.489 0.026 RESID 225 (T): CB 69.687 69.687 68.030 1.657 RESID 225 (T): H 7.949 7.949 7.996 -0.047 RESID 226 (R): N 120.816 120.816 118.625 2.191 RESID 226 (R): HA 4.017 4.017 4.093 -0.076 RESID 226 (R): C 177.150 177.150 178.366 -1.216 RESID 226 (R): CA 56.576 56.576 58.532 -1.956 RESID 226 (R): CB 29.396 29.396 29.452 -0.056 RESID 226 (R): H 7.706 7.706 7.472 0.234 RESID 227 (N): N 117.114 117.114 119.294 -2.180 RESID 227 (N): HA 4.503 4.503 4.578 -0.075 RESID 227 (N): C 175.792 175.792 177.152 -1.360 RESID 227 (N): CA 54.251 54.251 55.605 -1.354 RESID 227 (N): CB 38.374 38.374 39.163 -0.789 RESID 227 (N): H 7.918 7.918 8.140 -0.222 RESID 228 (M): N 118.843 118.843 119.073 -0.230 RESID 228 (M): HA 4.364 4.364 4.143 0.221 RESID 228 (M): C 176.832 176.832 178.292 -1.460 RESID 228 (M): CA 56.543 56.543 59.513 -2.970 RESID 228 (M): CB 32.819 32.819 32.674 0.145 RESID 228 (M): H 7.867 7.867 7.712 0.155 RESID 229 (V): N 119.761 119.761 119.236 0.525 RESID 229 (V): HA 3.970 3.970 3.969 0.001 RESID 229 (V): C 176.577 176.577 178.118 -1.541 RESID 229 (V): CA 63.330 63.330 66.083 -2.753 RESID 229 (V): CB 32.487 32.487 31.960 0.527 RESID 229 (V): H 7.869 7.869 7.521 0.348 RESID 230 (Q): N 122.017 122.017 118.351 3.666 RESID 230 (Q): HA 4.254 4.254 4.188 0.066 RESID 230 (Q): CA 56.242 56.242 57.521 -1.279 RESID 230 (Q): CB 29.082 29.082 28.617 0.465 RESID 230 (Q): H 8.268 8.268 7.598 0.670 RESID 231 (R): HA 4.303 4.303 4.426 -0.123 RESID 231 (R): C 176.603 176.603 176.725 -0.122 RESID 231 (R): CA 56.628 56.628 57.691 -1.063 RESID 232 (Q): N 118.383 118.383 116.429 1.954 RESID 232 (Q): HA 4.229 4.229 4.403 -0.174 RESID 232 (Q): C 175.761 175.761 174.324 1.437 RESID 232 (Q): CA 56.467 56.467 55.700 0.767 RESID 232 (Q): CB 28.828 28.828 30.811 -1.983 RESID 232 (Q): H 8.440 8.440 8.170 0.270 RESID 233 (F): N 120.873 120.873 119.080 1.793 RESID 233 (F): HA 4.622 4.622 4.551 0.071 RESID 233 (F): C 174.973 174.973 173.996 0.977 RESID 233 (F): CA 57.700 57.700 57.193 0.507 RESID 233 (F): CB 39.624 39.624 40.282 -0.658 RESID 233 (F): H 8.246 8.246 7.697 0.549 RESID 234 (I): N 123.474 123.474 120.326 3.148 RESID 234 (I): HA 4.104 4.104 4.002 0.102 RESID 234 (I): C 174.487 174.487 176.666 -2.179 RESID 234 (I): CA 60.915 60.915 62.234 -1.319 RESID 234 (I): CB 38.948 38.948 38.332 0.616 RESID 234 (I): H 7.993 7.993 7.756 0.237 N HA C CA CB H RESID 72 (L): -0.444 -0.049 0.520 0.642 -0.490 0.452 RESID 73 (G): -3.574 ----- 0.314 -0.031 ----- -0.123 RESID 74 (S): -0.258 -0.001 -0.250 1.521 -1.592 0.394 RESID 75 (E): 1.228 0.163 1.089 -0.480 -0.001 0.112 RESID 76 (E): -0.691 -0.244 0.654 0.898 -0.407 -0.293 RESID 77 (V): -3.313 -0.186 -0.530 0.165 0.577 -0.198 RESID 78 (F): 2.216 -0.853 0.115 -2.383 -1.018 -0.183 RESID 79 (L): 8.635 -0.110 0.238 -0.828 -0.485 0.107 RESID 80 (K): -3.021 0.066 0.098 3.494 -1.930 -0.179 RESID 81 (F): -9.224 1.719 -0.186 -1.950 2.371 -0.860 RESID 82 (V): ----- 0.558 2.472 0.570 2.057 -0.082 RESID 83 (I): 1.356 0.760 0.511 0.702 0.064 1.117 RESID 84 (L): 2.540 0.662 0.151 0.460 1.981 1.798 RESID 85 (H): ----- 0.923 -0.459 -1.081 2.734 1.307 RESID 86 (A): 2.225 -0.171 3.659 1.306 -2.209 1.585 RESID 87 (E): 8.948 0.142 2.723 1.715 0.292 0.888 RESID 88 (D): -1.642 0.225 -0.989 0.277 -0.243 0.471 RESID 89 (D): -2.284 0.554 0.074 -0.074 1.531 -0.055 RESID 90 (T): 2.811 0.109 -0.867 2.719 0.780 0.006 RESID 91 (D): 0.068 0.046 0.868 -0.065 -1.072 0.114 RESID 92 (E): 4.082 0.598 -0.646 -1.131 0.343 -0.224 RESID 93 (A): -0.998 -0.276 -0.855 0.490 -0.483 0.822 RESID 94 (L): 0.114 -0.047 -0.353 0.311 0.149 0.382 RESID 95 (R): 1.314 0.028 1.741 1.260 -0.183 -0.433 RESID 96 (V): 0.508 -0.285 -0.531 0.345 -0.220 0.086 RESID 97 (Q): 2.954 -0.319 -0.610 1.277 -0.065 0.205 RESID 98 (N): -1.615 -0.079 -0.465 0.474 -1.161 0.881 RESID 99 (L): 2.680 0.069 0.928 1.105 0.691 0.490 RESID 100 (L): -2.441 -0.249 0.692 0.595 -0.903 -0.387 RESID 101 (Q): -1.075 -0.091 2.454 3.140 2.660 0.679 RESID 102 (D): -2.206 -0.051 1.732 1.426 -1.454 1.002 RESID 103 (D): -1.036 0.378 0.821 0.142 -0.925 -0.270 RESID 104 (F): -4.002 -0.021 -0.200 0.245 -0.326 -0.072 RESID 105 (G): -0.071 ----- 0.328 2.322 ----- -1.224 RESID 106 (I): 0.438 -0.223 -2.482 -0.145 1.227 0.300 RESID 107 (K): -0.993 -0.309 ----- 0.760 2.119 0.111 RESID 108 (P): ----- 0.181 -1.013 -0.621 1.917 ----- RESID 109 (G): 1.824 ----- -1.568 -0.348 ----- -0.392 RESID 110 (I): -12.193 0.333 0.653 0.331 2.242 -1.147 RESID 111 (I): -6.601 0.969 1.878 -0.254 -0.738 0.370 RESID 112 (F): 2.900 -0.014 0.707 1.709 0.988 1.764 RESID 113 (A): ----- -0.109 ----- 1.490 1.281 1.150 RESID 114 (E): ----- -0.029 -0.111 0.151 -0.523 0.250 RESID 115 (M): -1.326 -0.044 -0.160 1.282 -1.010 0.070 RESID 116 (P): ----- -0.316 0.851 0.670 -0.243 ----- RESID 117 (H): ----- -0.002 -0.374 0.733 -2.123 -0.174 RESID 118 (G): 0.242 ----- ----- 0.610 ----- 0.005 RESID 119 (R): -2.197 ----- ----- ----- ----- -0.118 RESID 120 (Q): ----- ----- ----- ----- -0.829 -0.081 RESID 121 (H): ----- -0.304 ----- 1.706 2.262 ----- RESID 122 (L): -1.484 -0.090 ----- -0.645 -0.399 0.086 RESID 123 (Q): 1.208 ----- ----- ----- -0.052 -0.076 RESID 124 (N): ----- -0.956 ----- ----- ----- ----- RESID 125 (L): ----- -1.143 1.388 -0.023 -1.754 ----- RESID 126 (D): 0.800 0.093 1.489 1.673 0.168 -0.448 RESID 127 (D): ----- 0.101 ----- -0.580 -1.351 ----- RESID 128 (A): ----- -0.315 ----- -0.341 -0.350 ----- RESID 129 (V): -0.863 1.297 ----- -0.042 1.647 0.338 RESID 130 (N): ----- -0.730 ----- ----- 1.340 -0.747 RESID 131 (G): ----- ----- -0.280 0.371 ----- ----- RESID 132 (S): -2.596 0.140 -0.067 -2.292 0.956 0.024 RESID 133 (A): -1.566 -0.238 2.916 2.188 -1.779 -1.525 RESID 134 (W): 0.985 0.628 2.457 2.087 -0.040 0.450 RESID 135 (T): 10.736 0.101 -0.201 1.979 -1.304 0.302 RESID 136 (I): 3.039 -0.316 -0.026 -0.469 -0.082 1.491 RESID 137 (L): 2.322 -0.325 -2.382 -0.557 -2.798 0.409 RESID 138 (L): 1.932 0.206 -2.001 0.356 1.581 0.075 RESID 139 (L): -1.914 -0.751 -2.014 1.527 -0.339 0.838 RESID 140 (T): -1.332 0.224 0.835 -0.590 1.265 -0.672 RESID 141 (E): -1.318 0.211 2.159 -0.630 -0.827 0.645 RESID 142 (N): 2.422 -0.103 0.479 1.547 -1.032 0.164 RESID 143 (F): -1.968 -0.276 1.755 2.972 0.499 0.128 RESID 144 (L): -2.429 0.282 -1.365 -0.784 1.187 -0.447 RESID 145 (R): -0.195 0.083 -1.551 0.503 2.332 -0.327 RESID 146 (D): -3.287 0.548 0.149 -1.167 1.939 0.153 RESID 147 (T): 7.012 0.462 0.335 2.898 -0.077 0.142 RESID 148 (W): -2.570 -0.683 0.160 -0.140 -0.450 -0.215 RESID 149 (C): -6.901 0.318 -1.687 -2.331 -0.703 -0.808 RESID 150 (N): -0.812 1.192 -1.449 -2.477 2.489 0.051 RESID 151 (F): 4.123 -0.511 ----- 2.389 -0.537 0.352 RESID 152 (Q): -10.483 0.050 -2.115 -1.407 -0.553 0.038 RESID 153 (F): 3.800 0.089 -1.463 -0.619 -0.714 -0.723 RESID 154 (Y): 2.177 -0.135 -1.279 4.011 1.320 0.023 RESID 155 (T): 1.363 -0.113 0.893 0.818 0.644 0.165 RESID 156 (S): 2.509 0.145 0.384 1.251 -0.144 0.915 RESID 157 (L): -0.452 0.113 -0.183 1.032 -0.341 -0.618 RESID 158 (M): 0.106 0.673 1.238 -1.895 ----- 0.823 RESID 159 (N): 1.810 0.085 -0.265 -0.132 -1.542 0.865 RESID 160 (S): -1.174 0.401 4.483 0.267 -0.395 0.200 RESID 161 (V): 3.565 -0.211 0.457 1.688 0.342 0.714 RESID 162 (N): -1.394 0.119 -0.802 0.637 -0.837 0.636 RESID 163 (R): -1.191 0.378 1.476 0.595 0.591 0.317 RESID 164 (Q): -2.435 0.510 -1.394 -2.306 1.461 1.021 RESID 165 (H): 4.065 -0.393 1.987 1.505 3.189 -0.830 RESID 166 (K): 5.237 -0.507 1.061 5.668 -1.524 0.318 RESID 167 (Y): -3.788 0.775 -3.741 -3.024 0.753 1.159 RESID 168 (N): 8.812 0.345 0.491 1.181 1.877 1.028 RESID 169 (S): 0.080 0.223 0.496 0.498 -0.797 -0.602 RESID 170 (V): -3.425 0.323 0.892 -0.698 0.130 -0.492 RESID 171 (I): -3.832 0.012 0.624 -0.935 -1.484 -0.167 RESID 172 (P): ----- -0.059 -1.270 0.165 1.135 ----- RESID 173 (M): -1.284 0.520 -1.374 -1.952 1.538 0.993 RESID 174 (R): 7.639 0.013 0.245 0.984 -0.593 0.511 RESID 175 (P): ----- 0.169 -0.803 -0.329 0.627 ----- RESID 176 (L): -4.064 -0.803 -0.974 0.742 2.736 -0.239 RESID 177 (N): -5.112 0.151 -2.149 -1.927 1.311 -1.100 RESID 178 (N): -0.660 -0.581 ----- 2.350 -1.182 0.977 RESID 179 (P): ----- 0.017 1.830 0.182 -1.411 ----- RESID 180 (L): 0.255 -0.454 -0.526 -0.517 -0.355 -0.610 RESID 181 (P): ----- -0.326 0.821 1.107 -0.146 ----- RESID 182 (R): 5.614 -0.260 0.967 1.089 0.018 0.492 RESID 183 (E): -1.901 0.054 -0.482 0.293 -0.975 1.195 RESID 184 (R): 1.800 -0.282 -0.405 0.299 -1.242 -0.273 RESID 185 (T): 1.004 -0.655 -0.136 2.220 -0.329 -0.039 RESID 186 (P): ----- -0.407 ----- 1.013 0.705 ----- RESID 187 (F): 8.545 -0.249 2.567 1.990 1.119 0.351 RESID 188 (A): -3.314 -0.254 -1.495 0.479 0.079 1.464 RESID 189 (L): -10.903 0.346 -1.567 -4.013 0.176 -0.517 RESID 190 (Q): 1.876 -0.059 -0.044 -0.157 -0.386 -0.844 RESID 191 (T): -0.734 -0.309 -0.647 0.513 -0.862 -0.171 RESID 192 (I): -1.641 -0.064 0.204 1.135 -1.484 -0.746 RESID 193 (N): 1.535 -0.114 -0.362 1.608 1.979 -0.202 RESID 194 (A): 0.616 0.187 1.485 -0.249 0.129 -0.353 RESID 195 (L): -4.307 0.191 -0.079 -1.492 1.308 0.032 RESID 196 (E): 1.115 0.282 -0.027 -1.050 -0.747 0.508 RESID 197 (E): 0.392 -1.649 -1.130 0.993 0.245 -0.303 RESID 198 (E): -4.623 -0.394 0.441 0.192 0.442 0.196 RESID 199 (S): -0.641 -0.292 1.892 1.848 -0.329 0.091 RESID 200 (R): ----- 0.032 0.616 0.202 -0.537 ----- RESID 201 (G): -0.878 ----- -0.199 0.521 ----- 0.875 RESID 202 (F): -1.748 -0.167 -1.680 1.874 -0.472 -0.907 RESID 203 (P): ----- 0.316 0.611 0.991 0.112 ----- RESID 204 (T): -3.621 0.212 -0.079 -2.300 0.541 -0.844 RESID 205 (Q): 2.400 0.059 0.136 -0.458 -0.201 -0.248 RESID 206 (V): -1.121 0.260 -0.404 0.848 0.452 0.318 RESID 207 (E): -2.439 0.094 0.988 0.130 0.112 -0.437 RESID 208 (R): -2.219 0.071 -0.693 -0.371 0.219 -0.113 RESID 209 (I): -0.095 0.199 1.576 0.085 1.573 -0.046 RESID 210 (F): 0.401 -0.026 2.672 2.590 0.161 0.717 RESID 211 (Q): 1.092 -0.277 1.838 1.513 -1.033 0.043 RESID 212 (E): 2.945 0.255 0.132 -0.823 0.122 0.325 RESID 213 (S): -0.956 -0.055 0.825 -0.072 -1.305 0.483 RESID 214 (V): 3.328 -0.031 0.740 0.564 -0.291 -1.081 RESID 215 (Y): -1.785 -0.364 -0.794 2.200 -0.478 -0.470 RESID 216 (K): -1.866 0.045 0.699 -0.477 0.535 0.043 RESID 217 (T): 0.911 0.017 0.027 0.206 0.187 -0.099 RESID 218 (Q): 1.293 0.529 -0.990 -1.078 ----- 0.528 RESID 219 (Q): 0.556 -1.603 -0.465 -0.203 0.740 0.351 RESID 220 (T): -1.010 -0.307 -1.141 -0.058 0.092 -0.322 RESID 221 (I): 2.054 -0.251 1.665 -0.024 0.248 -1.145 RESID 222 (W): 1.742 -0.996 0.419 -0.209 -2.610 0.208 RESID 223 (K): 2.486 -0.666 -0.378 0.703 0.664 0.291 RESID 224 (E): -1.298 -0.284 0.520 0.152 -0.050 -0.056 RESID 225 (T): -4.056 0.165 0.283 0.026 1.657 -0.047 RESID 226 (R): 2.191 -0.076 -1.216 -1.956 -0.056 0.234 RESID 227 (N): -2.180 -0.075 -1.360 -1.354 -0.789 -0.222 RESID 228 (M): -0.230 0.221 -1.460 -2.970 0.145 0.155 RESID 229 (V): 0.525 0.001 -1.541 -2.753 0.527 0.348 RESID 230 (Q): 3.666 0.066 ----- -1.279 0.465 0.670 RESID 231 (R): ----- -0.123 -0.122 -1.063 ----- ----- RESID 232 (Q): 1.954 -0.174 1.437 0.767 -1.983 0.270 RESID 233 (F): 1.793 0.071 0.977 0.507 -0.658 0.549 RESID 234 (I): 3.148 0.102 -2.179 -1.319 0.616 0.237 DATA CS_STAT_INFO N RMS: 3.539 ppm Count: 140 Average Difference: 0.037 +/- 3.552 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 167 Average Difference: 0.012 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 1.303 ppm Count: 147 Average Difference: -0.121 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 159 Average Difference: -0.294 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 153 Average Difference: -0.084 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 147 Average Difference: -0.120 +/- 0.621 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.627 -0.159 RESID 71 (P): C 176.962 176.962 176.560 0.402 RESID 71 (P): CA 63.105 63.105 62.154 0.951 RESID 71 (P): CB 32.338 32.338 32.578 -0.240 RESID 72 (L): N 122.020 122.020 121.174 0.846 RESID 72 (L): HA 4.351 4.351 4.318 0.033 RESID 72 (L): C 177.920 177.920 178.057 -0.137 RESID 72 (L): CA 55.418 55.418 55.274 0.144 RESID 72 (L): CB 42.186 42.186 42.185 0.001 RESID 72 (L): H 8.595 8.595 8.263 0.332 RESID 73 (G): N 110.197 110.197 111.006 -0.809 RESID 73 (G): C 174.348 174.348 174.440 -0.092 RESID 73 (G): CA 45.334 45.334 45.650 -0.316 RESID 73 (G): H 8.542 8.542 8.652 -0.110 RESID 74 (S): N 115.475 115.475 114.692 0.783 RESID 74 (S): HA 4.450 4.450 4.376 0.074 RESID 74 (S): C 174.565 174.565 174.647 -0.082 RESID 74 (S): CA 58.570 58.570 58.541 0.029 RESID 74 (S): CB 63.898 63.898 65.060 -1.162 RESID 74 (S): H 8.229 8.229 7.976 0.253 RESID 75 (E): N 122.107 122.107 121.643 0.464 RESID 75 (E): HA 4.368 4.368 4.424 -0.056 RESID 75 (E): C 176.281 176.281 175.345 0.936 RESID 75 (E): CA 56.552 56.552 56.202 0.350 RESID 75 (E): CB 30.276 30.276 30.605 -0.329 RESID 75 (E): H 8.566 8.566 8.631 -0.065 RESID 76 (E): N 122.031 122.031 121.259 0.772 RESID 76 (E): HA 4.438 4.438 4.675 -0.237 RESID 76 (E): C 175.709 175.709 175.179 0.530 RESID 76 (E): CA 56.644 56.644 55.558 1.086 RESID 76 (E): CB 30.639 30.639 31.187 -0.548 RESID 76 (E): H 8.454 8.454 8.532 -0.078 RESID 77 (V): N 121.821 121.821 121.819 0.002 RESID 77 (V): HA 4.201 4.201 4.303 -0.102 RESID 77 (V): C 173.726 173.726 173.529 0.197 RESID 77 (V): CA 61.275 61.275 61.565 -0.290 RESID 77 (V): CB 34.463 34.463 35.168 -0.705 RESID 77 (V): H 8.307 8.307 8.294 0.013 RESID 78 (F): N 127.881 127.881 120.156 7.725 RESID 78 (F): HA 3.830 3.830 4.569 -0.739 RESID 78 (F): C 175.289 175.289 174.388 0.901 RESID 78 (F): CA 55.571 55.571 56.506 -0.935 RESID 78 (F): CB 38.141 38.141 38.281 -0.140 RESID 78 (F): H 8.450 8.450 8.012 0.438 RESID 79 (L): N 128.836 128.836 121.318 7.518 RESID 79 (L): HA 3.882 3.882 3.741 0.141 RESID 79 (L): C 176.524 176.524 176.538 -0.014 RESID 79 (L): CA 54.976 54.976 55.621 -0.645 RESID 79 (L): CB 42.313 42.313 42.745 -0.432 RESID 79 (L): H 7.563 7.563 7.154 0.409 RESID 80 (K): N 117.990 117.990 123.909 -5.919 RESID 80 (K): HA 4.242 4.242 4.416 -0.174 RESID 80 (K): C 175.996 175.996 175.832 0.164 RESID 80 (K): CA 60.912 60.912 58.094 2.818 RESID 80 (K): CB 32.044 32.044 34.758 -2.714 RESID 80 (K): H 8.391 8.391 8.262 0.129 RESID 81 (F): N 106.529 106.529 113.894 -7.365 RESID 81 (F): HA 6.391 6.391 4.665 1.726 RESID 81 (F): C 172.583 172.583 172.724 -0.141 RESID 81 (F): CA 55.220 55.220 56.805 -1.585 RESID 81 (F): CB 42.967 42.967 41.023 1.944 RESID 81 (F): H 6.761 6.761 7.587 -0.826 RESID 82 (V): HA 4.995 4.995 4.391 0.604 RESID 82 (V): C 176.693 176.693 174.028 2.665 RESID 82 (V): CA 60.222 60.222 59.067 1.155 RESID 82 (V): CB 36.508 36.508 34.860 1.648 RESID 82 (V): H 7.792 7.792 7.863 -0.071 RESID 83 (I): N 124.817 124.817 126.312 -1.495 RESID 83 (I): HA 4.943 4.943 4.136 0.807 RESID 83 (I): C 174.354 174.354 174.046 0.308 RESID 83 (I): CA 60.694 60.694 59.738 0.956 RESID 83 (I): CB 38.611 38.611 37.737 0.874 RESID 83 (I): H 9.025 9.025 7.578 1.447 RESID 84 (L): N 132.312 132.312 128.055 4.257 RESID 84 (L): HA 4.667 4.667 3.975 0.692 RESID 84 (L): C 175.232 175.232 175.320 -0.088 RESID 84 (L): CA 55.291 55.291 55.099 0.192 RESID 84 (L): CB 42.706 42.706 41.606 1.100 RESID 84 (L): H 10.066 10.066 8.156 1.910 RESID 85 (H): HA 5.573 5.573 5.137 0.436 RESID 85 (H): C 172.642 172.642 173.450 -0.808 RESID 85 (H): CA 51.307 51.307 53.158 -1.851 RESID 85 (H): CB 34.598 34.598 31.275 3.323 RESID 85 (H): H 8.988 8.988 8.046 0.942 RESID 86 (A): N 123.524 123.524 121.039 2.485 RESID 86 (A): HA 4.543 4.543 4.678 -0.135 RESID 86 (A): C 181.404 181.404 177.461 3.943 RESID 86 (A): CA 51.443 51.443 50.072 1.371 RESID 86 (A): CB 18.995 18.995 21.389 -2.394 RESID 86 (A): H 9.436 9.436 8.173 1.263 RESID 87 (E): N 129.719 129.719 120.251 9.468 RESID 87 (E): HA 4.001 4.001 3.906 0.095 RESID 87 (E): C 179.956 179.956 177.323 2.633 RESID 87 (E): CA 61.029 61.029 59.139 1.889 RESID 87 (E): CB 29.373 29.373 29.256 0.117 RESID 87 (E): H 9.922 9.922 8.869 1.053 RESID 88 (D): N 117.980 117.980 120.094 -2.114 RESID 88 (D): HA 4.695 4.695 4.516 0.179 RESID 88 (D): C 175.596 175.596 176.689 -1.093 RESID 88 (D): CA 56.427 56.427 56.174 0.253 RESID 88 (D): CB 40.671 40.671 40.957 -0.286 RESID 88 (D): H 9.212 9.212 8.678 0.534 RESID 89 (D): N 116.739 116.739 118.025 -1.286 RESID 89 (D): HA 5.377 5.377 5.108 0.269 RESID 89 (D): C 175.723 175.723 175.579 0.144 RESID 89 (D): CA 53.345 53.345 52.947 0.398 RESID 89 (D): CB 41.907 41.907 40.601 1.306 RESID 89 (D): H 7.794 7.794 7.895 -0.101 RESID 90 (T): N 118.331 118.331 114.889 3.442 RESID 90 (T): HA 3.307 3.307 3.248 0.059 RESID 90 (T): C 174.378 174.378 175.059 -0.681 RESID 90 (T): CA 68.635 68.635 65.844 2.791 RESID 90 (T): CB 69.205 69.205 68.564 0.641 RESID 90 (T): H 7.605 7.605 7.859 -0.254 RESID 91 (D): N 119.419 119.419 120.169 -0.750 RESID 91 (D): HA 4.367 4.367 4.384 -0.017 RESID 91 (D): C 178.972 178.972 177.800 1.172 RESID 91 (D): CA 58.174 58.174 57.138 1.036 RESID 91 (D): CB 39.565 39.565 40.174 -0.609 RESID 91 (D): H 8.708 8.708 8.466 0.242 RESID 92 (E): N 124.598 124.598 122.264 2.334 RESID 92 (E): HA 4.626 4.626 4.021 0.605 RESID 92 (E): C 177.696 177.696 178.191 -0.495 RESID 92 (E): CA 57.870 57.870 58.835 -0.965 RESID 92 (E): CB 29.396 29.396 28.911 0.485 RESID 92 (E): H 7.833 7.833 8.137 -0.304 RESID 93 (A): N 121.509 121.509 121.517 -0.008 RESID 93 (A): HA 3.799 3.799 4.144 -0.345 RESID 93 (A): C 178.965 178.965 179.147 -0.182 RESID 93 (A): CA 55.630 55.630 55.152 0.478 RESID 93 (A): CB 17.944 17.944 18.681 -0.737 RESID 93 (A): H 8.407 8.407 7.740 0.667 RESID 94 (L): N 119.066 119.066 120.148 -1.082 RESID 94 (L): HA 4.017 4.017 4.185 -0.168 RESID 94 (L): C 178.508 178.508 178.617 -0.109 RESID 94 (L): CA 57.768 57.768 57.881 -0.113 RESID 94 (L): CB 42.130 42.130 41.127 1.003 RESID 94 (L): H 8.436 8.436 7.500 0.936 RESID 95 (R): N 120.555 120.555 119.139 1.416 RESID 95 (R): HA 3.992 3.992 4.027 -0.035 RESID 95 (R): C 180.277 180.277 178.873 1.404 RESID 95 (R): CA 60.067 60.067 58.799 1.268 RESID 95 (R): CB 29.175 29.175 29.338 -0.163 RESID 95 (R): H 7.856 7.856 8.517 -0.661 RESID 96 (V): N 120.718 120.718 118.447 2.271 RESID 96 (V): HA 3.524 3.524 3.813 -0.289 RESID 96 (V): C 176.850 176.850 177.732 -0.882 RESID 96 (V): CA 66.850 66.850 66.402 0.448 RESID 96 (V): CB 31.434 31.434 31.992 -0.558 RESID 96 (V): H 8.248 8.248 7.277 0.971 RESID 97 (Q): N 121.635 121.635 119.184 2.451 RESID 97 (Q): HA 3.792 3.792 4.029 -0.237 RESID 97 (Q): C 177.862 177.862 178.262 -0.400 RESID 97 (Q): CA 60.233 60.233 59.176 1.057 RESID 97 (Q): CB 27.897 27.897 27.748 0.149 RESID 97 (Q): H 8.973 8.973 8.209 0.764 RESID 98 (N): N 116.684 116.684 118.774 -2.090 RESID 98 (N): HA 4.526 4.526 4.560 -0.034 RESID 98 (N): C 176.429 176.429 177.919 -1.490 RESID 98 (N): CA 56.129 56.129 55.847 0.282 RESID 98 (N): CB 37.819 37.819 38.410 -0.591 RESID 98 (N): H 8.465 8.465 8.343 0.122 RESID 99 (L): N 122.785 122.785 120.277 2.508 RESID 99 (L): HA 4.342 4.342 4.236 0.106 RESID 99 (L): C 179.296 179.296 178.164 1.132 RESID 99 (L): CA 58.282 58.282 57.348 0.934 RESID 99 (L): CB 43.059 43.059 41.891 1.168 RESID 99 (L): H 8.140 8.140 7.518 0.622 RESID 100 (L): N 117.443 117.443 120.173 -2.730 RESID 100 (L): HA 4.004 4.004 4.363 -0.359 RESID 100 (L): C 179.062 179.062 178.534 0.528 RESID 100 (L): CA 58.304 58.304 57.730 0.574 RESID 100 (L): CB 41.189 41.189 42.036 -0.847 RESID 100 (L): H 8.371 8.371 8.853 -0.482 RESID 101 (Q): N 114.953 114.953 115.811 -0.858 RESID 101 (Q): HA 4.187 4.187 4.271 -0.084 RESID 101 (Q): C 177.814 177.814 175.405 2.409 RESID 101 (Q): CA 59.512 59.512 56.419 3.093 RESID 101 (Q): CB 29.994 29.994 27.273 2.721 RESID 101 (Q): H 8.531 8.531 7.936 0.595 RESID 102 (D): N 117.937 117.937 120.978 -3.041 RESID 102 (D): HA 4.532 4.532 4.533 -0.001 RESID 102 (D): C 177.576 177.576 175.834 1.742 RESID 102 (D): CA 56.543 56.543 55.251 1.292 RESID 102 (D): CB 40.049 40.049 41.477 -1.428 RESID 102 (D): H 9.018 9.018 8.284 0.734 RESID 103 (D): N 118.802 118.802 120.770 -1.968 RESID 103 (D): HA 4.538 4.538 4.168 0.370 RESID 103 (D): C 178.115 178.115 177.363 0.752 RESID 103 (D): CA 56.612 56.612 56.335 0.277 RESID 103 (D): CB 39.856 39.856 40.654 -0.798 RESID 103 (D): H 7.950 7.950 8.363 -0.413 RESID 104 (F): N 112.778 112.778 114.943 -2.165 RESID 104 (F): HA 4.625 4.625 4.652 -0.027 RESID 104 (F): C 176.336 176.336 176.554 -0.218 RESID 104 (F): CA 58.303 58.303 57.091 1.212 RESID 104 (F): CB 40.282 40.282 40.442 -0.160 RESID 104 (F): H 7.181 7.181 7.494 -0.313 RESID 105 (G): N 108.053 108.053 109.183 -1.130 RESID 105 (G): C 174.593 174.593 174.701 -0.108 RESID 105 (G): CA 47.237 47.237 44.988 2.249 RESID 105 (G): H 6.783 6.783 8.143 -1.360 RESID 106 (I): N 124.005 124.005 123.450 0.555 RESID 106 (I): HA 3.837 3.837 4.061 -0.224 RESID 106 (I): C 172.315 172.315 174.745 -2.430 RESID 106 (I): CA 60.252 60.252 60.359 -0.107 RESID 106 (I): CB 36.494 36.494 35.301 1.193 RESID 106 (I): H 8.682 8.682 8.270 0.412 RESID 107 (K): N 121.927 121.927 125.355 -3.428 RESID 107 (K): HA 4.697 4.697 4.961 -0.264 RESID 107 (K): CA 53.101 53.101 52.540 0.561 RESID 107 (K): CB 35.257 35.257 32.698 2.559 RESID 107 (K): H 8.084 8.084 7.700 0.384 RESID 108 (P): HA 4.699 4.699 4.541 0.158 RESID 108 (P): C 174.803 174.803 176.176 -1.373 RESID 108 (P): CA 62.155 62.155 62.591 -0.436 RESID 108 (P): CB 34.658 34.658 32.523 2.135 RESID 109 (G): N 109.491 109.491 108.003 1.488 RESID 109 (G): C 171.469 171.469 173.384 -1.915 RESID 109 (G): CA 43.517 43.517 44.190 -0.673 RESID 109 (G): H 7.983 7.983 8.285 -0.302 RESID 110 (I): N 113.678 113.678 124.438 -10.760 RESID 110 (I): HA 4.804 4.804 4.568 0.236 RESID 110 (I): C 174.798 174.798 173.798 1.000 RESID 110 (I): CA 59.955 59.955 59.247 0.708 RESID 110 (I): CB 43.231 43.231 42.109 1.122 RESID 110 (I): H 7.176 7.176 7.856 -0.680 RESID 111 (I): N 115.809 115.809 120.644 -4.835 RESID 111 (I): HA 5.144 5.144 4.131 1.013 RESID 111 (I): C 177.098 177.098 175.317 1.781 RESID 111 (I): CA 60.036 60.036 59.817 0.219 RESID 111 (I): CB 38.631 38.631 39.398 -0.767 RESID 111 (I): H 8.371 8.371 8.043 0.328 RESID 112 (F): N 123.974 123.974 120.783 3.191 RESID 112 (F): HA 4.223 4.223 4.500 -0.277 RESID 112 (F): C 177.023 177.023 176.034 0.989 RESID 112 (F): CA 61.757 61.757 59.200 2.557 RESID 112 (F): CB 40.379 40.379 39.774 0.605 RESID 112 (F): H 9.410 9.410 7.971 1.439 RESID 113 (A): HA 4.164 4.164 4.468 -0.304 RESID 113 (A): CA 54.431 54.431 53.194 1.237 RESID 113 (A): CB 19.709 19.709 18.922 0.787 RESID 113 (A): H 9.707 9.707 8.121 1.586 RESID 114 (E): HA 4.380 4.380 4.418 -0.038 RESID 114 (E): C 176.521 176.521 176.705 -0.184 RESID 114 (E): CA 55.915 55.915 56.132 -0.217 RESID 114 (E): CB 30.180 30.180 30.267 -0.087 RESID 114 (E): H 7.804 7.804 7.811 -0.007 RESID 115 (M): N 121.325 121.325 120.773 0.552 RESID 115 (M): HA 4.303 4.303 4.571 -0.268 RESID 115 (M): C 173.968 173.968 174.023 -0.055 RESID 115 (M): CA 55.062 55.062 53.192 1.870 RESID 115 (M): CB 31.976 31.976 31.980 -0.004 RESID 115 (M): H 7.514 7.514 7.594 -0.080 RESID 116 (P): HA 4.292 4.292 4.304 -0.012 RESID 116 (P): C 176.829 176.829 175.840 0.989 RESID 116 (P): CA 63.807 63.807 62.904 0.903 RESID 116 (P): CB 31.459 31.459 31.866 -0.407 RESID 117 (H): HA 4.680 4.680 4.681 -0.001 RESID 117 (H): C 175.685 175.685 176.246 -0.561 RESID 117 (H): CA 55.391 55.391 55.589 -0.198 RESID 117 (H): CB 29.986 29.986 31.786 -1.800 RESID 117 (H): H 8.366 8.366 8.398 -0.032 RESID 118 (G): N 108.899 108.899 108.030 0.869 RESID 118 (G): CA 45.325 45.325 45.346 -0.021 RESID 118 (G): H 8.450 8.450 8.866 -0.416 RESID 119 (R): N 118.493 118.493 119.077 -0.584 RESID 119 (R): H 8.340 8.340 7.595 0.745 RESID 120 (Q): CB 29.683 29.683 29.052 0.631 RESID 120 (Q): H 7.925 7.925 8.726 -0.801 RESID 121 (H): HA 4.523 4.523 4.576 -0.053 RESID 121 (H): CA 56.604 56.604 55.817 0.787 RESID 121 (H): CB 30.351 30.351 30.666 -0.316 RESID 122 (L): N 121.248 121.248 121.251 -0.003 RESID 122 (L): HA 4.217 4.217 4.672 -0.455 RESID 122 (L): CA 55.093 55.093 53.577 1.516 RESID 122 (L): CB 41.911 41.911 41.055 0.856 RESID 122 (L): H 7.991 7.991 8.402 -0.411 RESID 123 (Q): N 120.331 120.331 118.663 1.668 RESID 123 (Q): CB 29.674 29.674 29.028 0.646 RESID 123 (Q): H 8.324 8.324 8.507 -0.183 RESID 124 (N): HA 3.904 3.904 4.655 -0.751 RESID 125 (L): HA 3.585 3.585 4.609 -1.024 RESID 125 (L): C 178.480 178.480 177.800 0.680 RESID 125 (L): CA 57.197 57.197 56.872 0.325 RESID 125 (L): CB 40.425 40.425 42.306 -1.881 RESID 126 (D): N 118.356 118.356 119.322 -0.966 RESID 126 (D): HA 4.423 4.423 4.276 0.147 RESID 126 (D): C 179.291 179.291 177.868 1.423 RESID 126 (D): CA 57.729 57.729 58.271 -0.542 RESID 126 (D): CB 40.101 40.101 40.638 -0.537 RESID 126 (D): H 7.786 7.786 8.333 -0.547 RESID 127 (D): HA 4.535 4.535 4.432 0.103 RESID 127 (D): CA 56.882 56.882 56.998 -0.116 RESID 127 (D): CB 39.678 39.678 40.905 -1.227 RESID 128 (A): HA 3.996 3.996 4.252 -0.256 RESID 128 (A): CA 54.072 54.072 54.328 -0.256 RESID 128 (A): CB 18.621 18.621 19.093 -0.472 RESID 129 (V): N 113.952 113.952 115.357 -1.405 RESID 129 (V): HA 5.338 5.338 3.955 1.383 RESID 129 (V): CA 62.445 62.445 62.080 0.365 RESID 129 (V): CB 33.008 33.008 31.177 1.831 RESID 129 (V): H 7.791 7.791 7.631 0.160 RESID 130 (N): HA 4.230 4.230 5.014 -0.784 RESID 130 (N): CB 41.594 41.594 40.968 0.626 RESID 130 (N): H 7.120 7.120 7.624 -0.504 RESID 131 (G): C 172.482 172.482 173.680 -1.198 RESID 131 (G): CA 45.545 45.545 45.826 -0.281 RESID 132 (S): N 111.392 111.392 117.096 -5.704 RESID 132 (S): HA 4.401 4.401 4.440 -0.039 RESID 132 (S): C 172.693 172.693 173.118 -0.425 RESID 132 (S): CA 55.450 55.450 57.720 -2.270 RESID 132 (S): CB 66.854 66.854 66.166 0.688 RESID 132 (S): H 7.189 7.189 8.104 -0.915 RESID 133 (A): N 121.359 121.359 123.365 -2.006 RESID 133 (A): HA 4.435 4.435 3.893 0.542 RESID 133 (A): C 177.717 177.717 175.114 2.603 RESID 133 (A): CA 53.160 53.160 52.350 0.810 RESID 133 (A): CB 18.578 18.578 19.175 -0.597 RESID 133 (A): H 6.930 6.930 8.557 -1.627 RESID 134 (W): N 114.958 114.958 113.075 1.883 RESID 134 (W): HA 5.855 5.855 5.056 0.799 RESID 134 (W): C 177.146 177.146 174.019 3.127 RESID 134 (W): CA 58.416 58.416 56.190 2.226 RESID 134 (W): CB 32.868 32.868 31.938 0.930 RESID 134 (W): H 7.872 7.872 7.503 0.369 RESID 135 (T): N 121.820 121.820 110.048 11.772 RESID 135 (T): HA 5.278 5.278 5.335 -0.057 RESID 135 (T): C 173.684 173.684 174.171 -0.487 RESID 135 (T): CA 62.154 62.154 59.941 2.213 RESID 135 (T): CB 69.761 69.761 71.772 -2.011 RESID 135 (T): H 8.979 8.979 8.565 0.414 RESID 136 (I): N 128.878 128.878 124.221 4.657 RESID 136 (I): HA 4.946 4.946 4.940 0.006 RESID 136 (I): C 175.262 175.262 175.825 -0.563 RESID 136 (I): CA 59.626 59.626 59.382 0.244 RESID 136 (I): CB 39.775 39.775 38.173 1.602 RESID 136 (I): H 9.521 9.521 8.147 1.374 RESID 137 (L): N 126.554 126.554 127.101 -0.547 RESID 137 (L): HA 4.786 4.786 4.564 0.222 RESID 137 (L): C 173.786 173.786 175.433 -1.647 RESID 137 (L): CA 52.498 52.498 53.175 -0.677 RESID 137 (L): CB 41.216 41.216 42.562 -1.347 RESID 137 (L): H 8.539 8.539 8.209 0.330 RESID 138 (L): N 126.236 126.236 124.640 1.596 RESID 138 (L): HA 4.312 4.312 3.950 0.362 RESID 138 (L): C 173.751 173.751 175.412 -1.661 RESID 138 (L): CA 54.761 54.761 53.871 0.890 RESID 138 (L): CB 41.669 41.669 40.196 1.473 RESID 138 (L): H 7.954 7.954 7.637 0.317 RESID 139 (L): N 126.937 126.937 125.787 1.150 RESID 139 (L): HA 3.632 3.632 4.010 -0.378 RESID 139 (L): C 173.927 173.927 176.625 -2.698 RESID 139 (L): CA 56.748 56.748 54.931 1.817 RESID 139 (L): CB 40.962 40.962 40.519 0.443 RESID 139 (L): H 8.737 8.737 7.841 0.896 RESID 140 (T): N 116.658 116.658 116.163 0.495 RESID 140 (T): HA 4.846 4.846 4.590 0.256 RESID 140 (T): C 175.516 175.516 174.881 0.635 RESID 140 (T): CA 59.850 59.850 60.447 -0.597 RESID 140 (T): CB 73.512 73.512 72.496 1.016 RESID 140 (T): H 7.223 7.223 7.762 -0.539 RESID 141 (E): N 120.916 120.916 122.880 -1.964 RESID 141 (E): HA 4.151 4.151 3.944 0.207 RESID 141 (E): C 179.685 179.685 177.695 1.990 RESID 141 (E): CA 60.026 60.026 60.819 -0.793 RESID 141 (E): CB 28.761 28.761 29.576 -0.816 RESID 141 (E): H 9.694 9.694 9.155 0.539 RESID 142 (N): N 118.393 118.393 116.663 1.730 RESID 142 (N): HA 4.463 4.463 4.600 -0.137 RESID 142 (N): C 176.654 176.654 176.742 -0.088 RESID 142 (N): CA 56.306 56.306 54.974 1.332 RESID 142 (N): CB 37.416 37.416 38.105 -0.689 RESID 142 (N): H 8.390 8.390 8.348 0.042 RESID 143 (F): N 116.911 116.911 120.930 -4.019 RESID 143 (F): HA 4.300 4.300 4.246 0.054 RESID 143 (F): C 177.764 177.764 176.651 1.113 RESID 143 (F): CA 61.410 61.410 59.729 1.681 RESID 143 (F): CB 39.996 39.996 39.081 0.915 RESID 143 (F): H 7.857 7.857 8.097 -0.240 RESID 144 (L): N 120.359 120.359 122.423 -2.064 RESID 144 (L): HA 4.113 4.113 4.050 0.063 RESID 144 (L): C 177.076 177.076 178.579 -1.503 RESID 144 (L): CA 57.663 57.663 58.615 -0.952 RESID 144 (L): CB 42.413 42.413 40.923 1.490 RESID 144 (L): H 8.054 8.054 8.103 -0.049 RESID 145 (R): N 116.602 116.602 116.644 -0.042 RESID 145 (R): HA 4.091 4.091 4.124 -0.033 RESID 145 (R): C 177.311 177.311 178.607 -1.296 RESID 145 (R): CA 58.679 58.679 58.115 0.564 RESID 145 (R): CB 31.253 31.253 28.966 2.287 RESID 145 (R): H 7.801 7.801 8.062 -0.261 RESID 146 (D): N 113.741 113.741 119.540 -5.799 RESID 146 (D): HA 4.869 4.869 4.421 0.448 RESID 146 (D): C 177.071 177.071 177.609 -0.538 RESID 146 (D): CA 55.630 55.630 57.269 -1.639 RESID 146 (D): CB 42.599 42.599 41.329 1.270 RESID 146 (D): H 8.356 8.356 7.844 0.512 RESID 147 (T): N 116.904 116.904 112.667 4.237 RESID 147 (T): HA 4.337 4.337 3.852 0.485 RESID 147 (T): C 176.428 176.428 175.335 1.093 RESID 147 (T): CA 65.465 65.465 64.765 0.700 RESID 147 (T): CB 68.835 68.835 68.757 0.078 RESID 147 (T): H 7.740 7.740 8.157 -0.417 RESID 148 (W): N 120.338 120.338 122.627 -2.289 RESID 148 (W): HA 3.825 3.825 3.692 0.133 RESID 148 (W): C 176.661 176.661 177.437 -0.776 RESID 148 (W): CA 58.972 58.972 60.800 -1.828 RESID 148 (W): CB 30.748 30.748 29.515 1.233 RESID 148 (W): H 8.245 8.245 8.396 -0.151 RESID 149 (C): N 111.177 111.177 116.836 -5.659 RESID 149 (C): HA 4.127 4.127 4.014 0.113 RESID 149 (C): C 174.065 174.065 176.725 -2.660 RESID 149 (C): CA 58.482 58.482 62.607 -4.125 RESID 149 (C): CB 26.987 26.987 27.500 -0.513 RESID 149 (C): H 7.045 7.045 7.446 -0.401 RESID 150 (N): N 118.034 118.034 119.224 -1.190 RESID 150 (N): HA 5.218 5.218 4.328 0.890 RESID 150 (N): C 175.839 175.839 178.158 -2.319 RESID 150 (N): CA 53.355 53.355 56.184 -2.829 RESID 150 (N): CB 40.393 40.393 37.932 2.461 RESID 150 (N): H 7.589 7.589 7.402 0.187 RESID 151 (F): N 122.427 122.427 117.154 5.273 RESID 151 (F): HA 3.886 3.886 4.733 -0.847 RESID 151 (F): CA 61.683 61.683 57.941 3.742 RESID 151 (F): CB 37.439 37.439 37.889 -0.450 RESID 151 (F): H 7.857 7.857 8.251 -0.394 RESID 152 (Q): N 109.068 109.068 119.946 -10.878 RESID 152 (Q): HA 3.904 3.904 3.945 -0.041 RESID 152 (Q): C 175.732 175.732 177.867 -2.135 RESID 152 (Q): CA 57.067 57.067 58.393 -1.326 RESID 152 (Q): CB 27.431 27.431 28.382 -0.951 RESID 152 (Q): H 7.641 7.641 7.740 -0.099 RESID 153 (F): N 117.576 117.576 116.502 1.074 RESID 153 (F): HA 4.410 4.410 4.437 -0.027 RESID 153 (F): C 174.659 174.659 176.433 -1.774 RESID 153 (F): CA 57.631 57.631 60.905 -3.274 RESID 153 (F): CB 38.362 38.362 40.115 -1.753 RESID 153 (F): H 6.917 6.917 7.870 -0.953 RESID 154 (Y): N 120.952 120.952 118.348 2.604 RESID 154 (Y): HA 4.734 4.734 4.829 -0.095 RESID 154 (Y): C 175.226 175.226 176.430 -1.204 RESID 154 (Y): CA 58.430 58.430 55.314 3.116 RESID 154 (Y): CB 38.287 38.287 37.667 0.620 RESID 154 (Y): H 7.742 7.742 7.571 0.171 RESID 155 (T): N 119.999 119.999 119.883 0.116 RESID 155 (T): HA 3.791 3.791 3.962 -0.172 RESID 155 (T): C 176.811 176.811 175.824 0.987 RESID 155 (T): CA 66.374 66.374 65.324 1.050 RESID 155 (T): CB 69.285 69.285 68.463 0.822 RESID 155 (T): H 8.908 8.908 8.609 0.299 RESID 156 (S): N 119.594 119.594 116.097 3.497 RESID 156 (S): HA 4.382 4.382 4.221 0.161 RESID 156 (S): C 176.859 176.859 176.251 0.608 RESID 156 (S): CA 62.313 62.313 60.416 1.897 RESID 156 (S): CB 62.501 62.501 62.797 -0.296 RESID 156 (S): H 9.186 9.186 8.143 1.043 RESID 157 (L): N 122.924 122.924 124.168 -1.244 RESID 157 (L): HA 3.933 3.933 4.177 -0.244 RESID 157 (L): C 178.537 178.537 178.494 0.043 RESID 157 (L): CA 58.194 58.194 57.278 0.916 RESID 157 (L): CB 41.231 41.231 41.278 -0.047 RESID 157 (L): H 7.734 7.734 8.172 -0.438 RESID 158 (M): N 116.451 116.451 116.829 -0.378 RESID 158 (M): HA 4.510 4.510 3.822 0.688 RESID 158 (M): C 179.292 179.292 178.521 0.771 RESID 158 (M): CA 56.193 56.193 58.402 -2.209 RESID 158 (M): H 8.366 8.366 7.497 0.869 RESID 159 (N): N 118.316 118.316 117.072 1.244 RESID 159 (N): HA 4.569 4.569 4.481 0.088 RESID 159 (N): C 177.766 177.766 178.049 -0.283 RESID 159 (N): CA 56.009 56.009 56.009 0.000 RESID 159 (N): CB 36.843 36.843 38.584 -1.741 RESID 159 (N): H 8.534 8.534 7.790 0.744 RESID 160 (S): N 115.660 115.660 116.932 -1.272 RESID 160 (S): HA 4.580 4.580 4.171 0.409 RESID 160 (S): C 180.435 180.435 176.406 4.029 RESID 160 (S): CA 61.615 61.615 61.279 0.336 RESID 160 (S): CB 62.656 62.656 63.198 -0.542 RESID 160 (S): H 8.154 8.154 8.091 0.063 RESID 161 (V): N 125.026 125.026 120.964 4.062 RESID 161 (V): HA 3.579 3.579 3.654 -0.075 RESID 161 (V): C 176.113 176.113 176.072 0.041 RESID 161 (V): CA 67.327 67.327 65.690 1.637 RESID 161 (V): CB 31.640 31.640 31.360 0.280 RESID 161 (V): H 8.861 8.861 7.520 1.341 RESID 162 (N): N 114.341 114.341 115.650 -1.309 RESID 162 (N): HA 4.817 4.817 4.671 0.146 RESID 162 (N): C 174.019 174.019 175.521 -1.502 RESID 162 (N): CA 53.401 53.401 53.869 -0.468 RESID 162 (N): CB 38.448 38.448 38.962 -0.514 RESID 162 (N): H 8.116 8.116 7.664 0.452 RESID 163 (R): N 115.305 115.305 113.261 2.044 RESID 163 (R): HA 4.288 4.288 3.961 0.327 RESID 163 (R): C 176.343 176.343 175.526 0.817 RESID 163 (R): CA 57.698 57.698 56.887 0.811 RESID 163 (R): CB 27.739 27.739 26.728 1.011 RESID 163 (R): H 8.291 8.291 8.127 0.164 RESID 164 (Q): N 114.381 114.381 116.594 -2.213 RESID 164 (Q): HA 4.614 4.614 4.103 0.511 RESID 164 (Q): C 175.660 175.660 176.806 -1.146 RESID 164 (Q): CA 54.464 54.464 56.720 -2.256 RESID 164 (Q): CB 30.278 30.278 29.151 1.127 RESID 164 (Q): H 8.823 8.823 8.038 0.785 RESID 165 (H): N 123.565 123.565 115.285 8.280 RESID 165 (H): HA 4.237 4.237 4.521 -0.284 RESID 165 (H): C 176.474 176.474 173.883 2.591 RESID 165 (H): CA 57.096 57.096 55.796 1.300 RESID 165 (H): CB 31.549 31.549 28.055 3.494 RESID 165 (H): H 8.008 8.008 8.346 -0.338 RESID 166 (K): N 126.909 126.909 121.235 5.674 RESID 166 (K): HA 4.000 4.000 4.518 -0.518 RESID 166 (K): C 177.153 177.153 175.585 1.568 RESID 166 (K): CA 59.046 59.046 53.995 5.051 RESID 166 (K): CB 33.665 33.665 36.179 -2.514 RESID 166 (K): H 8.320 8.320 7.926 0.394 RESID 167 (Y): N 113.200 113.200 116.889 -3.689 RESID 167 (Y): HA 5.097 5.097 4.673 0.424 RESID 167 (Y): C 172.019 172.019 174.490 -2.471 RESID 167 (Y): CA 57.352 57.352 56.419 0.933 RESID 167 (Y): CB 39.241 39.241 37.275 1.966 RESID 167 (Y): H 9.807 9.807 8.514 1.293 RESID 168 (N): N 125.160 125.160 113.636 11.524 RESID 168 (N): HA 5.260 5.260 4.862 0.398 RESID 168 (N): C 174.604 174.604 173.317 1.287 RESID 168 (N): CA 52.756 52.756 52.931 -0.175 RESID 168 (N): CB 43.056 43.056 40.656 2.401 RESID 168 (N): H 7.910 7.910 7.547 0.363 RESID 169 (S): N 117.630 117.630 116.407 1.223 RESID 169 (S): HA 4.913 4.913 4.697 0.216 RESID 169 (S): C 173.136 173.136 173.388 -0.252 RESID 169 (S): CA 57.629 57.629 56.996 0.633 RESID 169 (S): CB 65.921 65.921 65.619 0.302 RESID 169 (S): H 7.778 7.778 7.936 -0.158 RESID 170 (V): N 120.328 120.328 121.506 -1.178 RESID 170 (V): HA 5.092 5.092 4.509 0.583 RESID 170 (V): C 175.461 175.461 174.263 1.198 RESID 170 (V): CA 60.171 60.171 61.222 -1.051 RESID 170 (V): CB 33.668 33.668 34.188 -0.520 RESID 170 (V): H 8.203 8.203 8.155 0.048 RESID 171 (I): N 123.237 123.237 126.183 -2.946 RESID 171 (I): HA 4.711 4.711 4.731 -0.020 RESID 171 (I): C 174.028 174.028 173.283 0.745 RESID 171 (I): CA 56.099 56.099 57.131 -1.032 RESID 171 (I): CB 40.482 40.482 42.227 -1.745 RESID 171 (I): H 9.012 9.012 9.228 -0.216 RESID 172 (P): HA 4.595 4.595 4.625 -0.030 RESID 172 (P): C 174.587 174.587 175.477 -0.890 RESID 172 (P): CA 62.498 62.498 62.273 0.226 RESID 172 (P): CB 32.485 32.485 31.707 0.778 RESID 173 (M): N 123.316 123.316 125.702 -2.386 RESID 173 (M): HA 5.487 5.487 4.914 0.573 RESID 173 (M): C 173.766 173.766 174.910 -1.144 RESID 173 (M): CA 53.912 53.912 55.084 -1.172 RESID 173 (M): CB 36.600 36.600 35.516 1.084 RESID 173 (M): H 9.082 9.082 8.178 0.904 RESID 174 (R): N 127.500 127.500 123.313 4.187 RESID 174 (R): HA 5.000 5.000 4.888 0.112 RESID 174 (R): C 173.940 173.940 173.814 0.126 RESID 174 (R): CA 52.954 52.954 53.192 -0.238 RESID 174 (R): CB 30.546 30.546 31.515 -0.969 RESID 174 (R): H 8.822 8.822 8.600 0.222 RESID 175 (P): HA 4.744 4.744 4.513 0.231 RESID 175 (P): C 175.505 175.505 176.782 -1.277 RESID 175 (P): CA 61.837 61.837 62.156 -0.319 RESID 175 (P): CB 33.332 33.332 32.604 0.728 RESID 176 (L): N 115.861 115.861 118.179 -2.318 RESID 176 (L): HA 3.674 3.674 4.456 -0.782 RESID 176 (L): C 177.418 177.418 177.899 -0.481 RESID 176 (L): CA 57.282 57.282 55.920 1.361 RESID 176 (L): CB 43.799 43.799 41.932 1.867 RESID 176 (L): H 8.092 8.092 8.378 -0.286 RESID 177 (N): N 110.979 110.979 115.753 -4.774 RESID 177 (N): HA 4.731 4.731 4.636 0.095 RESID 177 (N): C 173.079 173.079 174.881 -1.802 RESID 177 (N): CA 52.423 52.423 54.415 -1.992 RESID 177 (N): CB 39.418 39.418 38.883 0.535 RESID 177 (N): H 7.181 7.181 8.181 -1.000 RESID 178 (N): N 117.997 117.997 118.296 -0.299 RESID 178 (N): HA 4.367 4.367 5.052 -0.685 RESID 178 (N): CA 53.426 53.426 50.882 2.544 RESID 178 (N): CB 38.787 38.787 40.068 -1.281 RESID 178 (N): H 9.052 9.052 7.906 1.146 RESID 179 (P): HA 4.430 4.430 4.436 -0.006 RESID 179 (P): C 177.073 177.073 175.160 1.913 RESID 179 (P): CA 62.810 62.810 62.704 0.106 RESID 179 (P): CB 31.286 31.286 32.014 -0.728 RESID 180 (L): N 123.894 123.894 125.226 -1.332 RESID 180 (L): HA 4.309 4.309 4.742 -0.433 RESID 180 (L): C 174.352 174.352 174.949 -0.597 RESID 180 (L): CA 51.976 51.976 51.860 0.116 RESID 180 (L): CB 43.561 43.561 44.518 -0.957 RESID 180 (L): H 7.873 7.873 8.273 -0.400 RESID 181 (P): HA 4.406 4.406 4.718 -0.312 RESID 181 (P): C 178.584 178.584 177.540 1.044 RESID 181 (P): CA 63.248 63.248 62.121 1.127 RESID 181 (P): CB 32.570 32.570 32.529 0.041 RESID 182 (R): N 126.222 126.222 119.963 6.259 RESID 182 (R): HA 3.709 3.709 3.915 -0.206 RESID 182 (R): C 179.685 179.685 176.532 3.153 RESID 182 (R): CA 60.639 60.639 58.690 1.950 RESID 182 (R): CB 29.946 29.946 29.671 0.275 RESID 182 (R): H 9.236 9.236 8.590 0.646 RESID 183 (E): N 117.101 117.101 117.066 0.035 RESID 183 (E): HA 4.152 4.152 4.107 0.045 RESID 183 (E): C 176.838 176.838 177.489 -0.651 RESID 183 (E): CA 58.799 58.799 58.285 0.514 RESID 183 (E): CB 28.263 28.263 28.922 -0.659 RESID 183 (E): H 9.859 9.859 8.291 1.568 RESID 184 (R): N 117.188 117.188 118.631 -1.443 RESID 184 (R): HA 4.338 4.338 4.406 -0.068 RESID 184 (R): C 175.299 175.299 176.950 -1.651 RESID 184 (R): CA 55.164 55.164 55.573 -0.409 RESID 184 (R): CB 30.712 30.712 31.384 -0.672 RESID 184 (R): H 7.453 7.453 8.035 -0.582 RESID 185 (T): N 118.284 118.284 118.045 0.239 RESID 185 (T): HA 3.847 3.847 4.207 -0.360 RESID 185 (T): C 172.217 172.217 172.915 -0.698 RESID 185 (T): CA 62.037 62.037 61.156 0.881 RESID 185 (T): CB 69.518 69.518 69.070 0.447 RESID 185 (T): H 7.395 7.395 7.518 -0.123 RESID 186 (P): HA 4.127 4.127 4.092 0.035 RESID 186 (P): CA 62.876 62.876 61.465 1.411 RESID 186 (P): CB 32.646 32.646 31.372 1.274 RESID 187 (F): N 125.626 125.626 117.701 7.925 RESID 187 (F): HA 4.051 4.051 4.430 -0.379 RESID 187 (F): C 178.110 178.110 175.239 2.871 RESID 187 (F): CA 62.064 62.064 59.701 2.363 RESID 187 (F): CB 38.873 38.873 37.872 1.001 RESID 187 (F): H 8.787 8.787 7.950 0.837 RESID 188 (A): N 118.568 118.568 121.689 -3.121 RESID 188 (A): HA 4.076 4.076 4.578 -0.502 RESID 188 (A): C 178.312 178.312 179.064 -0.752 RESID 188 (A): CA 54.355 54.355 53.530 0.825 RESID 188 (A): CB 18.958 18.958 19.893 -0.935 RESID 188 (A): H 9.102 9.102 7.726 1.376 RESID 189 (L): N 109.912 109.912 120.258 -10.346 RESID 189 (L): HA 4.397 4.397 4.046 0.351 RESID 189 (L): C 177.467 177.467 179.149 -1.682 RESID 189 (L): CA 53.435 53.435 57.505 -4.069 RESID 189 (L): CB 41.928 41.928 41.698 0.230 RESID 189 (L): H 7.448 7.448 7.996 -0.548 RESID 190 (Q): N 118.822 118.822 115.907 2.915 RESID 190 (Q): HA 4.063 4.063 4.129 -0.066 RESID 190 (Q): C 176.574 176.574 176.535 0.039 RESID 190 (Q): CA 57.898 57.898 58.038 -0.140 RESID 190 (Q): CB 28.201 28.201 28.660 -0.459 RESID 190 (Q): H 7.589 7.589 8.385 -0.796 RESID 191 (T): N 107.881 107.881 109.754 -1.873 RESID 191 (T): HA 4.267 4.267 4.507 -0.240 RESID 191 (T): C 173.935 173.935 174.018 -0.083 RESID 191 (T): CA 61.435 61.435 61.645 -0.210 RESID 191 (T): CB 68.910 68.910 69.909 -0.999 RESID 191 (T): H 7.378 7.378 7.629 -0.251 RESID 192 (I): N 120.903 120.903 121.884 -0.981 RESID 192 (I): HA 4.156 4.156 4.289 -0.133 RESID 192 (I): C 175.244 175.244 174.063 1.181 RESID 192 (I): CA 60.808 60.808 59.941 0.867 RESID 192 (I): CB 39.705 39.705 41.884 -2.179 RESID 192 (I): H 7.247 7.247 7.643 -0.396 RESID 193 (N): N 123.645 123.645 124.348 -0.703 RESID 193 (N): HA 4.434 4.434 4.453 -0.019 RESID 193 (N): C 173.775 173.775 174.258 -0.483 RESID 193 (N): CA 54.222 54.222 54.373 -0.151 RESID 193 (N): CB 38.172 38.172 38.307 -0.135 RESID 193 (N): H 8.491 8.491 8.606 -0.115 RESID 194 (A): N 123.573 123.573 126.282 -2.709 RESID 194 (A): HA 4.610 4.610 4.507 0.103 RESID 194 (A): C 177.967 177.967 176.314 1.653 RESID 194 (A): CA 50.876 50.876 50.798 0.077 RESID 194 (A): CB 20.142 20.142 20.733 -0.591 RESID 194 (A): H 8.028 8.028 7.648 0.380 RESID 195 (L): N 120.688 120.688 125.330 -4.642 RESID 195 (L): HA 4.538 4.538 4.270 0.268 RESID 195 (L): C 175.857 175.857 176.071 -0.214 RESID 195 (L): CA 53.843 53.843 55.242 -1.399 RESID 195 (L): CB 44.325 44.325 42.962 1.363 RESID 195 (L): H 8.592 8.592 8.464 0.128 RESID 196 (E): N 125.671 125.671 123.647 2.024 RESID 196 (E): HA 4.751 4.751 4.540 0.211 RESID 196 (E): C 175.517 175.517 175.314 0.203 RESID 196 (E): CA 54.873 54.873 55.898 -1.025 RESID 196 (E): CB 30.224 30.224 31.947 -1.722 RESID 196 (E): H 9.179 9.179 8.697 0.482 RESID 197 (E): N 126.907 126.907 125.523 1.384 RESID 197 (E): HA 2.522 2.522 4.204 -1.682 RESID 197 (E): C 175.709 175.709 176.523 -0.814 RESID 197 (E): CA 58.585 58.585 57.429 1.156 RESID 197 (E): CB 30.408 30.408 30.449 -0.041 RESID 197 (E): H 7.843 7.843 8.361 -0.518 RESID 198 (E): N 113.112 113.112 116.898 -3.786 RESID 198 (E): HA 3.993 3.993 4.375 -0.382 RESID 198 (E): C 176.498 176.498 176.111 0.387 RESID 198 (E): CA 56.136 56.136 56.098 0.038 RESID 198 (E): CB 29.577 29.577 29.484 0.093 RESID 198 (E): H 8.501 8.501 8.439 0.062 RESID 199 (S): N 114.023 114.023 115.325 -1.302 RESID 199 (S): HA 4.401 4.401 4.650 -0.249 RESID 199 (S): C 177.207 177.207 175.633 1.574 RESID 199 (S): CA 57.608 57.608 56.535 1.073 RESID 199 (S): CB 64.481 64.481 64.538 -0.057 RESID 199 (S): H 7.582 7.582 7.394 0.188 RESID 200 (R): HA 4.259 4.259 4.307 -0.048 RESID 200 (R): C 177.821 177.821 176.811 1.010 RESID 200 (R): CA 58.348 58.348 56.959 1.389 RESID 200 (R): CB 29.678 29.678 30.134 -0.456 RESID 201 (G): N 105.077 105.077 106.453 -1.376 RESID 201 (G): C 174.646 174.646 174.420 0.226 RESID 201 (G): CA 44.950 44.950 44.245 0.705 RESID 201 (G): H 8.590 8.590 7.668 0.922 RESID 202 (F): N 122.148 122.148 123.663 -1.515 RESID 202 (F): HA 4.500 4.500 4.734 -0.234 RESID 202 (F): C 172.781 172.781 174.395 -1.614 RESID 202 (F): CA 62.397 62.397 60.401 1.996 RESID 202 (F): CB 36.737 36.737 37.340 -0.603 RESID 202 (F): H 7.728 7.728 7.854 -0.126 RESID 203 (P): HA 3.841 3.841 3.843 -0.002 RESID 203 (P): C 178.972 178.972 178.742 0.230 RESID 203 (P): CA 66.509 66.509 65.582 0.927 RESID 203 (P): CB 30.921 30.921 31.101 -0.180 RESID 204 (T): N 111.604 111.604 115.518 -3.914 RESID 204 (T): HA 4.007 4.007 3.797 0.210 RESID 204 (T): C 176.296 176.296 176.318 -0.022 RESID 204 (T): CA 65.322 65.322 67.578 -2.256 RESID 204 (T): CB 68.767 68.767 68.451 0.316 RESID 204 (T): H 7.187 7.187 8.001 -0.814 RESID 205 (Q): N 122.378 122.378 119.863 2.515 RESID 205 (Q): HA 3.872 3.872 3.759 0.113 RESID 205 (Q): C 178.210 178.210 178.154 0.056 RESID 205 (Q): CA 58.788 58.788 59.223 -0.435 RESID 205 (Q): CB 28.369 28.369 28.528 -0.159 RESID 205 (Q): H 7.980 7.980 7.880 0.100 RESID 206 (V): N 118.057 118.057 119.241 -1.184 RESID 206 (V): HA 3.007 3.007 2.604 0.403 RESID 206 (V): C 177.447 177.447 177.804 -0.357 RESID 206 (V): CA 66.858 66.858 66.031 0.827 RESID 206 (V): CB 31.341 31.341 30.657 0.684 RESID 206 (V): H 7.762 7.762 7.411 0.351 RESID 207 (E): N 116.714 116.714 118.646 -1.932 RESID 207 (E): HA 3.834 3.834 3.811 0.023 RESID 207 (E): C 178.298 178.298 177.490 0.808 RESID 207 (E): CA 58.871 58.871 58.947 -0.076 RESID 207 (E): CB 29.666 29.666 29.615 0.051 RESID 207 (E): H 7.250 7.250 7.661 -0.411 RESID 208 (R): N 115.850 115.850 118.043 -2.193 RESID 208 (R): HA 3.965 3.965 3.938 0.027 RESID 208 (R): C 178.192 178.192 178.788 -0.596 RESID 208 (R): CA 58.301 58.301 58.458 -0.157 RESID 208 (R): CB 30.529 30.529 30.434 0.095 RESID 208 (R): H 7.682 7.682 7.958 -0.276 RESID 209 (I): N 117.625 117.625 118.348 -0.723 RESID 209 (I): HA 3.590 3.590 3.452 0.138 RESID 209 (I): C 177.825 177.825 176.881 0.944 RESID 209 (I): CA 63.884 63.884 64.008 -0.124 RESID 209 (I): CB 38.937 38.937 37.324 1.613 RESID 209 (I): H 7.666 7.666 7.922 -0.256 RESID 210 (F): N 117.262 117.262 116.939 0.323 RESID 210 (F): HA 3.326 3.326 2.999 0.327 RESID 210 (F): C 176.470 176.470 173.726 2.744 RESID 210 (F): CA 57.305 57.305 54.704 2.601 RESID 210 (F): CB 36.280 36.280 35.322 0.959 RESID 210 (F): H 7.261 7.261 6.513 0.748 RESID 211 (Q): N 121.574 121.574 119.677 1.897 RESID 211 (Q): HA 4.387 4.387 4.648 -0.261 RESID 211 (Q): C 177.577 177.577 176.012 1.565 RESID 211 (Q): CA 55.401 55.401 53.869 1.532 RESID 211 (Q): CB 30.834 30.834 32.169 -1.335 RESID 211 (Q): H 7.556 7.556 7.439 0.117 RESID 212 (E): N 128.757 128.757 125.213 3.544 RESID 212 (E): HA 4.370 4.370 4.145 0.225 RESID 212 (E): C 178.432 178.432 178.013 0.419 RESID 212 (E): CA 59.697 59.697 60.622 -0.925 RESID 212 (E): CB 29.498 29.498 29.311 0.187 RESID 212 (E): H 9.446 9.446 9.149 0.297 RESID 213 (S): N 112.711 112.711 113.436 -0.725 RESID 213 (S): HA 4.218 4.218 4.286 -0.068 RESID 213 (S): C 177.218 177.218 176.668 0.550 RESID 213 (S): CA 61.335 61.335 61.313 0.022 RESID 213 (S): CB 61.683 61.683 62.684 -1.001 RESID 213 (S): H 9.131 9.131 8.761 0.370 RESID 214 (V): N 124.019 124.019 121.067 2.952 RESID 214 (V): HA 3.996 3.996 4.086 -0.090 RESID 214 (V): C 177.443 177.443 176.905 0.538 RESID 214 (V): CA 65.703 65.703 64.648 1.055 RESID 214 (V): CB 32.043 32.043 32.511 -0.468 RESID 214 (V): H 6.995 6.995 8.178 -1.183 RESID 215 (Y): N 120.541 120.541 122.270 -1.729 RESID 215 (Y): HA 3.784 3.784 4.142 -0.358 RESID 215 (Y): C 176.586 176.586 177.390 -0.804 RESID 215 (Y): CA 62.223 62.223 59.864 2.359 RESID 215 (Y): CB 37.549 37.549 38.131 -0.582 RESID 215 (Y): H 8.264 8.264 8.683 -0.419 RESID 216 (K): N 116.192 116.192 117.833 -1.641 RESID 216 (K): HA 3.807 3.807 3.835 -0.028 RESID 216 (K): C 179.735 179.735 178.815 0.920 RESID 216 (K): CA 59.393 59.393 59.548 -0.155 RESID 216 (K): CB 32.062 32.062 31.616 0.446 RESID 216 (K): H 8.624 8.624 8.368 0.256 RESID 217 (T): N 117.779 117.779 117.535 0.244 RESID 217 (T): HA 3.982 3.982 3.932 0.050 RESID 217 (T): C 176.848 176.848 176.885 -0.037 RESID 217 (T): CA 66.991 66.991 66.980 0.011 RESID 217 (T): CB 68.827 68.827 68.603 0.224 RESID 217 (T): H 7.903 7.903 7.943 -0.040 RESID 218 (Q): N 121.033 121.033 118.602 2.431 RESID 218 (Q): HA 4.433 4.433 4.144 0.289 RESID 218 (Q): C 177.595 177.595 178.588 -0.993 RESID 218 (Q): CA 58.005 58.005 58.558 -0.553 RESID 218 (Q): H 8.594 8.594 7.939 0.655 RESID 219 (Q): N 120.078 120.078 119.802 0.276 RESID 219 (Q): HA 2.580 2.580 4.268 -1.688 RESID 219 (Q): C 177.808 177.808 177.910 -0.102 RESID 219 (Q): CA 58.582 58.582 58.381 0.201 RESID 219 (Q): CB 28.480 28.480 27.890 0.590 RESID 219 (Q): H 8.707 8.707 7.844 0.863 RESID 220 (T): N 115.867 115.867 117.663 -1.796 RESID 220 (T): HA 3.797 3.797 4.201 -0.404 RESID 220 (T): C 175.779 175.779 176.916 -1.137 RESID 220 (T): CA 66.862 66.862 67.107 -0.245 RESID 220 (T): CB 68.842 68.842 68.981 -0.139 RESID 220 (T): H 7.714 7.714 8.288 -0.574 RESID 221 (I): N 122.715 122.715 120.979 1.736 RESID 221 (I): HA 3.736 3.736 3.985 -0.249 RESID 221 (I): C 179.258 179.258 177.459 1.799 RESID 221 (I): CA 64.899 64.899 65.347 -0.448 RESID 221 (I): CB 38.134 38.134 37.769 0.365 RESID 221 (I): H 7.260 7.260 8.690 -1.430 RESID 222 (W): N 124.800 124.800 122.114 2.686 RESID 222 (W): HA 3.177 3.177 4.151 -0.974 RESID 222 (W): C 177.809 177.809 177.441 0.368 RESID 222 (W): CA 61.153 61.153 61.492 -0.340 RESID 222 (W): CB 26.892 26.892 29.752 -2.860 RESID 222 (W): H 8.346 8.346 7.734 0.612 RESID 223 (K): N 119.636 119.636 117.679 1.957 RESID 223 (K): HA 2.986 2.986 3.593 -0.607 RESID 223 (K): C 178.715 178.715 178.293 0.422 RESID 223 (K): CA 59.402 59.402 58.753 0.649 RESID 223 (K): CB 32.206 32.206 31.676 0.530 RESID 223 (K): H 8.452 8.452 7.878 0.574 RESID 224 (E): N 117.296 117.296 117.794 -0.498 RESID 224 (E): HA 4.000 4.000 4.238 -0.238 RESID 224 (E): C 178.927 178.927 178.429 0.498 RESID 224 (E): CA 58.614 58.614 58.119 0.495 RESID 224 (E): CB 29.631 29.631 29.892 -0.261 RESID 224 (E): H 7.671 7.671 7.827 -0.156 RESID 225 (T): N 112.447 112.447 116.873 -4.426 RESID 225 (T): HA 4.154 4.154 3.954 0.200 RESID 225 (T): C 176.056 176.056 175.882 0.174 RESID 225 (T): CA 64.515 64.515 65.678 -1.163 RESID 225 (T): CB 69.687 69.687 68.237 1.450 RESID 225 (T): H 7.949 7.949 7.996 -0.047 RESID 226 (R): N 120.816 120.816 118.395 2.421 RESID 226 (R): HA 4.017 4.017 3.933 0.084 RESID 226 (R): C 177.150 177.150 177.911 -0.761 RESID 226 (R): CA 56.576 56.576 58.545 -1.969 RESID 226 (R): CB 29.396 29.396 29.429 -0.033 RESID 226 (R): H 7.706 7.706 7.461 0.245 RESID 227 (N): N 117.114 117.114 119.315 -2.201 RESID 227 (N): HA 4.503 4.503 4.566 -0.063 RESID 227 (N): C 175.792 175.792 177.146 -1.354 RESID 227 (N): CA 54.251 54.251 55.653 -1.402 RESID 227 (N): CB 38.374 38.374 39.133 -0.759 RESID 227 (N): H 7.918 7.918 8.205 -0.287 RESID 228 (M): N 118.843 118.843 118.885 -0.042 RESID 228 (M): HA 4.364 4.364 4.146 0.218 RESID 228 (M): C 176.832 176.832 178.314 -1.482 RESID 228 (M): CA 56.543 56.543 59.458 -2.915 RESID 228 (M): CB 32.819 32.819 32.661 0.158 RESID 228 (M): H 7.867 7.867 7.675 0.192 RESID 229 (V): N 119.761 119.761 119.502 0.259 RESID 229 (V): HA 3.970 3.970 3.917 0.053 RESID 229 (V): C 176.577 176.577 177.850 -1.273 RESID 229 (V): CA 63.330 63.330 66.317 -2.987 RESID 229 (V): CB 32.487 32.487 31.957 0.530 RESID 229 (V): H 7.869 7.869 7.486 0.383 RESID 230 (Q): N 122.017 122.017 118.409 3.608 RESID 230 (Q): HA 4.254 4.254 4.182 0.072 RESID 230 (Q): CA 56.242 56.242 57.128 -0.886 RESID 230 (Q): CB 29.082 29.082 28.454 0.628 RESID 230 (Q): H 8.268 8.268 7.527 0.741 RESID 231 (R): HA 4.303 4.303 4.447 -0.144 RESID 231 (R): C 176.603 176.603 176.454 0.149 RESID 231 (R): CA 56.628 56.628 57.264 -0.636 RESID 232 (Q): N 118.383 118.383 117.628 0.755 RESID 232 (Q): HA 4.229 4.229 4.403 -0.174 RESID 232 (Q): C 175.761 175.761 174.199 1.562 RESID 232 (Q): CA 56.467 56.467 55.775 0.692 RESID 232 (Q): CB 28.828 28.828 30.125 -1.297 RESID 232 (Q): H 8.440 8.440 8.102 0.338 RESID 233 (F): N 120.873 120.873 119.146 1.727 RESID 233 (F): HA 4.622 4.622 4.568 0.054 RESID 233 (F): C 174.973 174.973 173.950 1.023 RESID 233 (F): CA 57.700 57.700 57.291 0.409 RESID 233 (F): CB 39.624 39.624 40.369 -0.745 RESID 233 (F): H 8.246 8.246 7.839 0.407 RESID 234 (I): N 123.474 123.474 120.439 3.035 RESID 234 (I): HA 4.104 4.104 4.018 0.086 RESID 234 (I): C 174.487 174.487 176.851 -2.364 RESID 234 (I): CA 60.915 60.915 62.064 -1.149 RESID 234 (I): CB 38.948 38.948 38.692 0.256 RESID 234 (I): H 7.993 7.993 7.607 0.386 N HA C CA CB H RESID 72 (L): 0.846 0.033 -0.137 0.144 0.001 0.332 RESID 73 (G): -0.809 ----- -0.092 -0.316 ----- -0.110 RESID 74 (S): 0.783 0.074 -0.082 0.029 -1.162 0.253 RESID 75 (E): 0.464 -0.056 0.936 0.350 -0.329 -0.065 RESID 76 (E): 0.772 -0.237 0.530 1.086 -0.548 -0.078 RESID 77 (V): 0.002 -0.102 0.197 -0.290 -0.705 0.013 RESID 78 (F): 7.725 -0.739 0.901 -0.935 -0.140 0.438 RESID 79 (L): 7.518 0.141 -0.014 -0.645 -0.432 0.409 RESID 80 (K): -5.919 -0.174 0.164 2.818 -2.714 0.129 RESID 81 (F): -7.365 1.726 -0.141 -1.585 1.944 -0.826 RESID 82 (V): ----- 0.604 2.665 1.155 1.648 -0.071 RESID 83 (I): -1.495 0.807 0.308 0.956 0.874 1.447 RESID 84 (L): 4.257 0.692 -0.088 0.192 1.100 1.910 RESID 85 (H): ----- 0.436 -0.808 -1.851 3.323 0.942 RESID 86 (A): 2.485 -0.135 3.943 1.371 -2.394 1.263 RESID 87 (E): 9.468 0.095 2.633 1.889 0.117 1.053 RESID 88 (D): -2.114 0.179 -1.093 0.253 -0.286 0.534 RESID 89 (D): -1.286 0.269 0.144 0.398 1.306 -0.101 RESID 90 (T): 3.442 0.059 -0.681 2.791 0.641 -0.254 RESID 91 (D): -0.750 -0.017 1.172 1.036 -0.609 0.242 RESID 92 (E): 2.334 0.605 -0.495 -0.965 0.485 -0.304 RESID 93 (A): -0.008 -0.345 -0.182 0.478 -0.737 0.667 RESID 94 (L): -1.082 -0.168 -0.109 -0.113 1.003 0.936 RESID 95 (R): 1.416 -0.035 1.404 1.268 -0.163 -0.661 RESID 96 (V): 2.271 -0.289 -0.882 0.448 -0.558 0.971 RESID 97 (Q): 2.451 -0.237 -0.400 1.057 0.149 0.764 RESID 98 (N): -2.090 -0.034 -1.490 0.282 -0.591 0.122 RESID 99 (L): 2.508 0.106 1.132 0.934 1.168 0.622 RESID 100 (L): -2.730 -0.359 0.528 0.574 -0.847 -0.482 RESID 101 (Q): -0.858 -0.084 2.409 3.093 2.721 0.595 RESID 102 (D): -3.041 -0.001 1.742 1.292 -1.428 0.734 RESID 103 (D): -1.968 0.370 0.752 0.277 -0.798 -0.413 RESID 104 (F): -2.165 -0.027 -0.218 1.212 -0.160 -0.313 RESID 105 (G): -1.130 ----- -0.108 2.249 ----- -1.360 RESID 106 (I): 0.555 -0.224 -2.430 -0.107 1.193 0.412 RESID 107 (K): -3.428 -0.264 ----- 0.561 2.559 0.384 RESID 108 (P): ----- 0.158 -1.373 -0.436 2.135 ----- RESID 109 (G): 1.488 ----- -1.915 -0.673 ----- -0.302 RESID 110 (I): -10.760 0.236 1.000 0.708 1.122 -0.680 RESID 111 (I): -4.835 1.013 1.781 0.219 -0.767 0.328 RESID 112 (F): 3.191 -0.277 0.989 2.557 0.605 1.439 RESID 113 (A): ----- -0.304 ----- 1.237 0.787 1.586 RESID 114 (E): ----- -0.038 -0.184 -0.217 -0.087 -0.007 RESID 115 (M): 0.552 -0.268 -0.055 1.870 -0.004 -0.080 RESID 116 (P): ----- -0.012 0.989 0.903 -0.407 ----- RESID 117 (H): ----- -0.001 -0.561 -0.198 -1.800 -0.032 RESID 118 (G): 0.869 ----- ----- -0.021 ----- -0.416 RESID 119 (R): -0.584 ----- ----- ----- ----- 0.745 RESID 120 (Q): ----- ----- ----- ----- 0.631 -0.801 RESID 121 (H): ----- -0.053 ----- 0.787 -0.316 ----- RESID 122 (L): -0.003 -0.455 ----- 1.516 0.856 -0.411 RESID 123 (Q): 1.668 ----- ----- ----- 0.646 -0.183 RESID 124 (N): ----- -0.751 ----- ----- ----- ----- RESID 125 (L): ----- -1.024 0.680 0.325 -1.881 ----- RESID 126 (D): -0.966 0.147 1.423 -0.542 -0.537 -0.547 RESID 127 (D): ----- 0.103 ----- -0.116 -1.227 ----- RESID 128 (A): ----- -0.256 ----- -0.256 -0.472 ----- RESID 129 (V): -1.405 1.383 ----- 0.365 1.831 0.160 RESID 130 (N): ----- -0.784 ----- ----- 0.626 -0.504 RESID 131 (G): ----- ----- -1.198 -0.281 ----- ----- RESID 132 (S): -5.704 -0.039 -0.425 -2.270 0.688 -0.915 RESID 133 (A): -2.006 0.542 2.603 0.810 -0.597 -1.627 RESID 134 (W): 1.883 0.799 3.127 2.226 0.930 0.369 RESID 135 (T): 11.772 -0.057 -0.487 2.213 -2.011 0.414 RESID 136 (I): 4.657 0.006 -0.563 0.244 1.602 1.374 RESID 137 (L): -0.547 0.222 -1.647 -0.677 -1.347 0.330 RESID 138 (L): 1.596 0.362 -1.661 0.890 1.473 0.317 RESID 139 (L): 1.150 -0.378 -2.698 1.817 0.443 0.896 RESID 140 (T): 0.495 0.256 0.635 -0.597 1.016 -0.539 RESID 141 (E): -1.964 0.207 1.990 -0.793 -0.816 0.539 RESID 142 (N): 1.730 -0.137 -0.088 1.332 -0.689 0.042 RESID 143 (F): -4.019 0.054 1.113 1.681 0.915 -0.240 RESID 144 (L): -2.064 0.063 -1.503 -0.952 1.490 -0.049 RESID 145 (R): -0.042 -0.033 -1.296 0.564 2.287 -0.261 RESID 146 (D): -5.799 0.448 -0.538 -1.639 1.270 0.512 RESID 147 (T): 4.237 0.485 1.093 0.700 0.078 -0.417 RESID 148 (W): -2.289 0.133 -0.776 -1.828 1.233 -0.151 RESID 149 (C): -5.659 0.113 -2.660 -4.125 -0.513 -0.401 RESID 150 (N): -1.190 0.890 -2.319 -2.829 2.461 0.187 RESID 151 (F): 5.273 -0.847 ----- 3.742 -0.450 -0.394 RESID 152 (Q): -10.878 -0.041 -2.135 -1.326 -0.951 -0.099 RESID 153 (F): 1.074 -0.027 -1.774 -3.274 -1.753 -0.953 RESID 154 (Y): 2.604 -0.095 -1.204 3.116 0.620 0.171 RESID 155 (T): 0.116 -0.172 0.987 1.050 0.822 0.299 RESID 156 (S): 3.497 0.161 0.608 1.897 -0.296 1.043 RESID 157 (L): -1.244 -0.244 0.043 0.916 -0.047 -0.438 RESID 158 (M): -0.378 0.688 0.771 -2.209 ----- 0.869 RESID 159 (N): 1.244 0.088 -0.283 0.000 -1.741 0.744 RESID 160 (S): -1.272 0.409 4.029 0.336 -0.542 0.063 RESID 161 (V): 4.062 -0.075 0.041 1.637 0.280 1.341 RESID 162 (N): -1.309 0.146 -1.502 -0.468 -0.514 0.452 RESID 163 (R): 2.044 0.327 0.817 0.811 1.011 0.164 RESID 164 (Q): -2.213 0.511 -1.146 -2.256 1.127 0.785 RESID 165 (H): 8.280 -0.284 2.591 1.300 3.494 -0.338 RESID 166 (K): 5.674 -0.518 1.568 5.051 -2.514 0.394 RESID 167 (Y): -3.689 0.424 -2.471 0.933 1.966 1.293 RESID 168 (N): 11.524 0.398 1.287 -0.175 2.401 0.363 RESID 169 (S): 1.223 0.216 -0.252 0.633 0.302 -0.158 RESID 170 (V): -1.178 0.583 1.198 -1.051 -0.520 0.048 RESID 171 (I): -2.946 -0.020 0.745 -1.032 -1.745 -0.216 RESID 172 (P): ----- -0.030 -0.890 0.226 0.778 ----- RESID 173 (M): -2.386 0.573 -1.144 -1.172 1.084 0.904 RESID 174 (R): 4.187 0.112 0.126 -0.238 -0.969 0.222 RESID 175 (P): ----- 0.231 -1.277 -0.319 0.728 ----- RESID 176 (L): -2.318 -0.782 -0.481 1.361 1.867 -0.286 RESID 177 (N): -4.774 0.095 -1.802 -1.992 0.535 -1.000 RESID 178 (N): -0.299 -0.685 ----- 2.544 -1.281 1.146 RESID 179 (P): ----- -0.006 1.913 0.106 -0.728 ----- RESID 180 (L): -1.332 -0.433 -0.597 0.116 -0.957 -0.400 RESID 181 (P): ----- -0.312 1.044 1.127 0.041 ----- RESID 182 (R): 6.259 -0.206 3.153 1.950 0.275 0.646 RESID 183 (E): 0.035 0.045 -0.651 0.514 -0.659 1.568 RESID 184 (R): -1.443 -0.068 -1.651 -0.409 -0.672 -0.582 RESID 185 (T): 0.239 -0.360 -0.698 0.881 0.447 -0.123 RESID 186 (P): ----- 0.035 ----- 1.411 1.274 ----- RESID 187 (F): 7.925 -0.379 2.871 2.363 1.001 0.837 RESID 188 (A): -3.121 -0.502 -0.752 0.825 -0.935 1.376 RESID 189 (L): -10.346 0.351 -1.682 -4.069 0.230 -0.548 RESID 190 (Q): 2.915 -0.066 0.039 -0.140 -0.459 -0.796 RESID 191 (T): -1.873 -0.240 -0.083 -0.210 -0.999 -0.251 RESID 192 (I): -0.981 -0.133 1.181 0.867 -2.179 -0.396 RESID 193 (N): -0.703 -0.019 -0.483 -0.151 -0.135 -0.115 RESID 194 (A): -2.709 0.103 1.653 0.077 -0.591 0.380 RESID 195 (L): -4.642 0.268 -0.214 -1.399 1.363 0.128 RESID 196 (E): 2.024 0.211 0.203 -1.025 -1.722 0.482 RESID 197 (E): 1.384 -1.682 -0.814 1.156 -0.041 -0.518 RESID 198 (E): -3.786 -0.382 0.387 0.038 0.093 0.062 RESID 199 (S): -1.302 -0.249 1.574 1.073 -0.057 0.188 RESID 200 (R): ----- -0.048 1.010 1.389 -0.456 ----- RESID 201 (G): -1.376 ----- 0.226 0.705 ----- 0.922 RESID 202 (F): -1.515 -0.234 -1.614 1.996 -0.603 -0.126 RESID 203 (P): ----- -0.002 0.230 0.927 -0.180 ----- RESID 204 (T): -3.914 0.210 -0.022 -2.256 0.316 -0.814 RESID 205 (Q): 2.515 0.113 0.056 -0.435 -0.159 0.100 RESID 206 (V): -1.184 0.403 -0.357 0.827 0.684 0.351 RESID 207 (E): -1.932 0.023 0.808 -0.076 0.051 -0.411 RESID 208 (R): -2.193 0.027 -0.596 -0.157 0.095 -0.276 RESID 209 (I): -0.723 0.138 0.944 -0.124 1.613 -0.256 RESID 210 (F): 0.323 0.327 2.744 2.601 0.959 0.748 RESID 211 (Q): 1.897 -0.261 1.565 1.532 -1.335 0.117 RESID 212 (E): 3.544 0.225 0.419 -0.925 0.187 0.297 RESID 213 (S): -0.725 -0.068 0.550 0.022 -1.001 0.370 RESID 214 (V): 2.952 -0.090 0.538 1.055 -0.468 -1.183 RESID 215 (Y): -1.729 -0.358 -0.804 2.359 -0.582 -0.419 RESID 216 (K): -1.641 -0.028 0.920 -0.155 0.446 0.256 RESID 217 (T): 0.244 0.050 -0.037 0.011 0.224 -0.040 RESID 218 (Q): 2.431 0.289 -0.993 -0.553 ----- 0.655 RESID 219 (Q): 0.276 -1.688 -0.102 0.201 0.590 0.863 RESID 220 (T): -1.796 -0.404 -1.137 -0.245 -0.139 -0.574 RESID 221 (I): 1.736 -0.249 1.799 -0.448 0.365 -1.430 RESID 222 (W): 2.686 -0.974 0.368 -0.340 -2.860 0.612 RESID 223 (K): 1.957 -0.607 0.422 0.649 0.530 0.574 RESID 224 (E): -0.498 -0.238 0.498 0.495 -0.261 -0.156 RESID 225 (T): -4.426 0.200 0.174 -1.163 1.450 -0.047 RESID 226 (R): 2.421 0.084 -0.761 -1.969 -0.033 0.245 RESID 227 (N): -2.201 -0.063 -1.354 -1.402 -0.759 -0.287 RESID 228 (M): -0.042 0.218 -1.482 -2.915 0.158 0.192 RESID 229 (V): 0.259 0.053 -1.273 -2.987 0.530 0.383 RESID 230 (Q): 3.608 0.072 ----- -0.886 0.628 0.741 RESID 231 (R): ----- -0.144 0.149 -0.636 ----- ----- RESID 232 (Q): 0.755 -0.174 1.562 0.692 -1.297 0.338 RESID 233 (F): 1.727 0.054 1.023 0.409 -0.745 0.407 RESID 234 (I): 3.035 0.086 -2.364 -1.149 0.256 0.386 DATA CS_STAT_INFO N RMS: 3.622 ppm Count: 140 Average Difference: -0.053 +/- 3.635 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 167 Average Difference: 0.009 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 1.339 ppm Count: 147 Average Difference: -0.108 +/- 1.339 ppm DATA CS_STAT_INFO CA RMS: 1.441 ppm Count: 159 Average Difference: -0.246 +/- 1.425 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 153 Average Difference: -0.088 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 147 Average Difference: -0.148 +/- 0.643 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.639 -0.171 RESID 71 (P): C 176.962 176.962 176.905 0.057 RESID 71 (P): CA 63.105 63.105 62.050 1.055 RESID 71 (P): CB 32.338 32.338 32.592 -0.254 RESID 72 (L): N 122.020 122.020 120.745 1.275 RESID 72 (L): HA 4.351 4.351 4.270 0.081 RESID 72 (L): C 177.920 177.920 177.071 0.849 RESID 72 (L): CA 55.418 55.418 55.891 -0.473 RESID 72 (L): CB 42.186 42.186 41.858 0.328 RESID 72 (L): H 8.595 8.595 8.356 0.239 RESID 73 (G): N 110.197 110.197 106.768 3.429 RESID 73 (G): C 174.348 174.348 173.008 1.340 RESID 73 (G): CA 45.334 45.334 44.656 0.678 RESID 73 (G): H 8.542 8.542 7.811 0.731 RESID 74 (S): N 115.475 115.475 116.921 -1.446 RESID 74 (S): HA 4.450 4.450 4.719 -0.269 RESID 74 (S): C 174.565 174.565 174.232 0.333 RESID 74 (S): CA 58.570 58.570 57.290 1.280 RESID 74 (S): CB 63.898 63.898 64.878 -0.980 RESID 74 (S): H 8.229 8.229 7.964 0.265 RESID 75 (E): N 122.107 122.107 123.497 -1.390 RESID 75 (E): HA 4.368 4.368 4.084 0.284 RESID 75 (E): C 176.281 176.281 176.137 0.144 RESID 75 (E): CA 56.552 56.552 57.196 -0.644 RESID 75 (E): CB 30.276 30.276 30.218 0.058 RESID 75 (E): H 8.566 8.566 8.627 -0.061 RESID 76 (E): N 122.031 122.031 123.966 -1.935 RESID 76 (E): HA 4.438 4.438 4.653 -0.215 RESID 76 (E): C 175.709 175.709 175.892 -0.183 RESID 76 (E): CA 56.644 56.644 55.384 1.260 RESID 76 (E): CB 30.639 30.639 30.966 -0.327 RESID 76 (E): H 8.454 8.454 8.620 -0.166 RESID 77 (V): N 121.821 121.821 121.647 0.174 RESID 77 (V): HA 4.201 4.201 4.380 -0.179 RESID 77 (V): C 173.726 173.726 173.962 -0.236 RESID 77 (V): CA 61.275 61.275 62.169 -0.894 RESID 77 (V): CB 34.463 34.463 33.539 0.924 RESID 77 (V): H 8.307 8.307 8.429 -0.122 RESID 78 (F): N 127.881 127.881 123.029 4.852 RESID 78 (F): HA 3.830 3.830 4.687 -0.857 RESID 78 (F): C 175.289 175.289 174.799 0.490 RESID 78 (F): CA 55.571 55.571 56.998 -1.427 RESID 78 (F): CB 38.141 38.141 39.181 -1.040 RESID 78 (F): H 8.450 8.450 8.539 -0.089 RESID 79 (L): N 128.836 128.836 119.557 9.279 RESID 79 (L): HA 3.882 3.882 3.898 -0.016 RESID 79 (L): C 176.524 176.524 176.480 0.044 RESID 79 (L): CA 54.976 54.976 55.961 -0.985 RESID 79 (L): CB 42.313 42.313 42.719 -0.406 RESID 79 (L): H 7.563 7.563 7.475 0.088 RESID 80 (K): N 117.990 117.990 120.265 -2.275 RESID 80 (K): HA 4.242 4.242 4.236 0.006 RESID 80 (K): C 175.996 175.996 175.465 0.531 RESID 80 (K): CA 60.912 60.912 56.785 4.128 RESID 80 (K): CB 32.044 32.044 34.510 -2.466 RESID 80 (K): H 8.391 8.391 8.435 -0.044 RESID 81 (F): N 106.529 106.529 115.560 -9.031 RESID 81 (F): HA 6.391 6.391 4.601 1.790 RESID 81 (F): C 172.583 172.583 172.639 -0.056 RESID 81 (F): CA 55.220 55.220 57.310 -2.090 RESID 81 (F): CB 42.967 42.967 40.651 2.316 RESID 81 (F): H 6.761 6.761 7.608 -0.847 RESID 82 (V): HA 4.995 4.995 4.487 0.508 RESID 82 (V): C 176.693 176.693 173.986 2.707 RESID 82 (V): CA 60.222 60.222 58.612 1.610 RESID 82 (V): CB 36.508 36.508 35.131 1.377 RESID 82 (V): H 7.792 7.792 7.778 0.014 RESID 83 (I): N 124.817 124.817 123.182 1.635 RESID 83 (I): HA 4.943 4.943 4.146 0.797 RESID 83 (I): C 174.354 174.354 173.901 0.453 RESID 83 (I): CA 60.694 60.694 59.882 0.812 RESID 83 (I): CB 38.611 38.611 38.295 0.316 RESID 83 (I): H 9.025 9.025 7.836 1.189 RESID 84 (L): N 132.312 132.312 129.110 3.202 RESID 84 (L): HA 4.667 4.667 4.121 0.546 RESID 84 (L): C 175.232 175.232 175.120 0.112 RESID 84 (L): CA 55.291 55.291 55.430 -0.139 RESID 84 (L): CB 42.706 42.706 41.782 0.924 RESID 84 (L): H 10.066 10.066 8.188 1.878 RESID 85 (H): HA 5.573 5.573 4.600 0.973 RESID 85 (H): C 172.642 172.642 172.760 -0.118 RESID 85 (H): CA 51.307 51.307 53.155 -1.848 RESID 85 (H): CB 34.598 34.598 31.924 2.674 RESID 85 (H): H 8.988 8.988 7.903 1.085 RESID 86 (A): N 123.524 123.524 121.581 1.943 RESID 86 (A): HA 4.543 4.543 4.761 -0.218 RESID 86 (A): C 181.404 181.404 177.585 3.819 RESID 86 (A): CA 51.443 51.443 50.102 1.341 RESID 86 (A): CB 18.995 18.995 21.425 -2.430 RESID 86 (A): H 9.436 9.436 7.987 1.449 RESID 87 (E): N 129.719 129.719 121.404 8.315 RESID 87 (E): HA 4.001 4.001 3.853 0.148 RESID 87 (E): C 179.956 179.956 177.414 2.542 RESID 87 (E): CA 61.029 61.029 59.255 1.774 RESID 87 (E): CB 29.373 29.373 29.105 0.268 RESID 87 (E): H 9.922 9.922 9.030 0.892 RESID 88 (D): N 117.980 117.980 120.821 -2.841 RESID 88 (D): HA 4.695 4.695 4.469 0.226 RESID 88 (D): C 175.596 175.596 176.797 -1.201 RESID 88 (D): CA 56.427 56.427 56.162 0.265 RESID 88 (D): CB 40.671 40.671 40.791 -0.120 RESID 88 (D): H 9.212 9.212 8.531 0.681 RESID 89 (D): N 116.739 116.739 116.886 -0.147 RESID 89 (D): HA 5.377 5.377 4.948 0.429 RESID 89 (D): C 175.723 175.723 175.637 0.086 RESID 89 (D): CA 53.345 53.345 53.337 0.008 RESID 89 (D): CB 41.907 41.907 41.047 0.860 RESID 89 (D): H 7.794 7.794 7.918 -0.124 RESID 90 (T): N 118.331 118.331 114.242 4.089 RESID 90 (T): HA 3.307 3.307 3.382 -0.075 RESID 90 (T): C 174.378 174.378 175.113 -0.735 RESID 90 (T): CA 68.635 68.635 66.034 2.601 RESID 90 (T): CB 69.205 69.205 68.423 0.782 RESID 90 (T): H 7.605 7.605 7.622 -0.017 RESID 91 (D): N 119.419 119.419 119.393 0.026 RESID 91 (D): HA 4.367 4.367 4.347 0.020 RESID 91 (D): C 178.972 178.972 177.722 1.250 RESID 91 (D): CA 58.174 58.174 57.383 0.791 RESID 91 (D): CB 39.565 39.565 40.227 -0.662 RESID 91 (D): H 8.708 8.708 8.470 0.238 RESID 92 (E): N 124.598 124.598 121.665 2.933 RESID 92 (E): HA 4.626 4.626 4.052 0.574 RESID 92 (E): C 177.696 177.696 178.203 -0.507 RESID 92 (E): CA 57.870 57.870 58.844 -0.974 RESID 92 (E): CB 29.396 29.396 29.145 0.251 RESID 92 (E): H 7.833 7.833 8.087 -0.254 RESID 93 (A): N 121.509 121.509 120.897 0.612 RESID 93 (A): HA 3.799 3.799 4.121 -0.322 RESID 93 (A): C 178.965 178.965 179.204 -0.239 RESID 93 (A): CA 55.630 55.630 55.026 0.604 RESID 93 (A): CB 17.944 17.944 18.576 -0.632 RESID 93 (A): H 8.407 8.407 7.731 0.676 RESID 94 (L): N 119.066 119.066 119.366 -0.300 RESID 94 (L): HA 4.017 4.017 4.346 -0.329 RESID 94 (L): C 178.508 178.508 178.533 -0.025 RESID 94 (L): CA 57.768 57.768 57.387 0.381 RESID 94 (L): CB 42.130 42.130 41.191 0.939 RESID 94 (L): H 8.436 8.436 7.488 0.948 RESID 95 (R): N 120.555 120.555 120.079 0.476 RESID 95 (R): HA 3.992 3.992 4.047 -0.055 RESID 95 (R): C 180.277 180.277 179.030 1.247 RESID 95 (R): CA 60.067 60.067 58.559 1.508 RESID 95 (R): CB 29.175 29.175 29.339 -0.164 RESID 95 (R): H 7.856 7.856 8.542 -0.686 RESID 96 (V): N 120.718 120.718 119.547 1.171 RESID 96 (V): HA 3.524 3.524 3.899 -0.375 RESID 96 (V): C 176.850 176.850 177.617 -0.767 RESID 96 (V): CA 66.850 66.850 66.443 0.407 RESID 96 (V): CB 31.434 31.434 32.145 -0.712 RESID 96 (V): H 8.248 8.248 7.700 0.548 RESID 97 (Q): N 121.635 121.635 119.844 1.791 RESID 97 (Q): HA 3.792 3.792 3.972 -0.180 RESID 97 (Q): C 177.862 177.862 178.156 -0.294 RESID 97 (Q): CA 60.233 60.233 59.299 0.934 RESID 97 (Q): CB 27.897 27.897 27.794 0.103 RESID 97 (Q): H 8.973 8.973 7.987 0.986 RESID 98 (N): N 116.684 116.684 117.827 -1.143 RESID 98 (N): HA 4.526 4.526 4.644 -0.118 RESID 98 (N): C 176.429 176.429 176.737 -0.308 RESID 98 (N): CA 56.129 56.129 55.499 0.630 RESID 98 (N): CB 37.819 37.819 38.516 -0.696 RESID 98 (N): H 8.465 8.465 8.041 0.424 RESID 99 (L): N 122.785 122.785 118.575 4.210 RESID 99 (L): HA 4.342 4.342 4.236 0.106 RESID 99 (L): C 179.296 179.296 178.396 0.900 RESID 99 (L): CA 58.282 58.282 56.638 1.644 RESID 99 (L): CB 43.059 43.059 42.257 0.802 RESID 99 (L): H 8.140 8.140 8.045 0.095 RESID 100 (L): N 117.443 117.443 120.563 -3.120 RESID 100 (L): HA 4.004 4.004 4.114 -0.110 RESID 100 (L): C 179.062 179.062 178.881 0.181 RESID 100 (L): CA 58.304 58.304 57.622 0.682 RESID 100 (L): CB 41.189 41.189 41.892 -0.703 RESID 100 (L): H 8.371 8.371 8.694 -0.323 RESID 101 (Q): N 114.953 114.953 115.781 -0.828 RESID 101 (Q): HA 4.187 4.187 4.263 -0.076 RESID 101 (Q): C 177.814 177.814 175.572 2.242 RESID 101 (Q): CA 59.512 59.512 56.765 2.747 RESID 101 (Q): CB 29.994 29.994 27.512 2.482 RESID 101 (Q): H 8.531 8.531 7.846 0.685 RESID 102 (D): N 117.937 117.937 122.095 -4.158 RESID 102 (D): HA 4.532 4.532 4.557 -0.025 RESID 102 (D): C 177.576 177.576 175.625 1.951 RESID 102 (D): CA 56.543 56.543 55.009 1.534 RESID 102 (D): CB 40.049 40.049 41.140 -1.091 RESID 102 (D): H 9.018 9.018 8.290 0.728 RESID 103 (D): N 118.802 118.802 120.488 -1.686 RESID 103 (D): HA 4.538 4.538 4.121 0.417 RESID 103 (D): C 178.115 178.115 177.405 0.710 RESID 103 (D): CA 56.612 56.612 56.392 0.220 RESID 103 (D): CB 39.856 39.856 40.722 -0.866 RESID 103 (D): H 7.950 7.950 8.242 -0.292 RESID 104 (F): N 112.778 112.778 114.846 -2.068 RESID 104 (F): HA 4.625 4.625 4.696 -0.071 RESID 104 (F): C 176.336 176.336 176.384 -0.048 RESID 104 (F): CA 58.303 58.303 56.872 1.431 RESID 104 (F): CB 40.282 40.282 40.353 -0.071 RESID 104 (F): H 7.181 7.181 7.173 0.008 RESID 105 (G): N 108.053 108.053 109.529 -1.476 RESID 105 (G): C 174.593 174.593 174.548 0.045 RESID 105 (G): CA 47.237 47.237 44.985 2.252 RESID 105 (G): H 6.783 6.783 8.116 -1.333 RESID 106 (I): N 124.005 124.005 122.540 1.465 RESID 106 (I): HA 3.837 3.837 4.146 -0.309 RESID 106 (I): C 172.315 172.315 174.124 -1.809 RESID 106 (I): CA 60.252 60.252 60.120 0.132 RESID 106 (I): CB 36.494 36.494 35.338 1.156 RESID 106 (I): H 8.682 8.682 8.010 0.672 RESID 107 (K): N 121.927 121.927 126.130 -4.203 RESID 107 (K): HA 4.697 4.697 4.873 -0.176 RESID 107 (K): CA 53.101 53.101 52.469 0.632 RESID 107 (K): CB 35.257 35.257 32.446 2.811 RESID 107 (K): H 8.084 8.084 7.616 0.468 RESID 108 (P): HA 4.699 4.699 4.491 0.208 RESID 108 (P): C 174.803 174.803 176.096 -1.293 RESID 108 (P): CA 62.155 62.155 62.856 -0.701 RESID 108 (P): CB 34.658 34.658 32.605 2.053 RESID 109 (G): N 109.491 109.491 106.681 2.810 RESID 109 (G): C 171.469 171.469 172.806 -1.337 RESID 109 (G): CA 43.517 43.517 44.359 -0.842 RESID 109 (G): H 7.983 7.983 8.220 -0.237 RESID 110 (I): N 113.678 113.678 124.248 -10.570 RESID 110 (I): HA 4.804 4.804 4.489 0.315 RESID 110 (I): C 174.798 174.798 173.602 1.196 RESID 110 (I): CA 59.955 59.955 59.486 0.469 RESID 110 (I): CB 43.231 43.231 41.721 1.510 RESID 110 (I): H 7.176 7.176 8.311 -1.135 RESID 111 (I): N 115.809 115.809 121.836 -6.027 RESID 111 (I): HA 5.144 5.144 4.137 1.007 RESID 111 (I): C 177.098 177.098 175.224 1.874 RESID 111 (I): CA 60.036 60.036 59.872 0.164 RESID 111 (I): CB 38.631 38.631 39.394 -0.763 RESID 111 (I): H 8.371 8.371 8.035 0.336 RESID 112 (F): N 123.974 123.974 119.658 4.316 RESID 112 (F): HA 4.223 4.223 4.307 -0.084 RESID 112 (F): C 177.023 177.023 176.218 0.805 RESID 112 (F): CA 61.757 61.757 59.846 1.911 RESID 112 (F): CB 40.379 40.379 39.736 0.643 RESID 112 (F): H 9.410 9.410 8.206 1.204 RESID 113 (A): HA 4.164 4.164 4.350 -0.186 RESID 113 (A): CA 54.431 54.431 53.299 1.132 RESID 113 (A): CB 19.709 19.709 18.784 0.925 RESID 113 (A): H 9.707 9.707 8.201 1.506 RESID 114 (E): HA 4.380 4.380 4.397 -0.017 RESID 114 (E): C 176.521 176.521 176.489 0.032 RESID 114 (E): CA 55.915 55.915 55.856 0.059 RESID 114 (E): CB 30.180 30.180 30.665 -0.485 RESID 114 (E): H 7.804 7.804 7.457 0.347 RESID 115 (M): N 121.325 121.325 122.715 -1.390 RESID 115 (M): HA 4.303 4.303 4.176 0.127 RESID 115 (M): C 173.968 173.968 173.946 0.022 RESID 115 (M): CA 55.062 55.062 53.710 1.352 RESID 115 (M): CB 31.976 31.976 32.633 -0.657 RESID 115 (M): H 7.514 7.514 7.298 0.216 RESID 116 (P): HA 4.292 4.292 4.384 -0.092 RESID 116 (P): C 176.829 176.829 176.586 0.243 RESID 116 (P): CA 63.807 63.807 62.592 1.215 RESID 116 (P): CB 31.459 31.459 31.687 -0.228 RESID 117 (H): HA 4.680 4.680 4.250 0.430 RESID 117 (H): C 175.685 175.685 176.174 -0.489 RESID 117 (H): CA 55.391 55.391 57.297 -1.907 RESID 117 (H): CB 29.986 29.986 30.925 -0.939 RESID 117 (H): H 8.366 8.366 8.365 0.001 RESID 118 (G): N 108.899 108.899 112.127 -3.228 RESID 118 (G): CA 45.325 45.325 45.682 -0.357 RESID 118 (G): H 8.450 8.450 8.779 -0.329 RESID 119 (R): N 118.493 118.493 119.707 -1.214 RESID 119 (R): H 8.340 8.340 8.129 0.211 RESID 120 (Q): CB 29.683 29.683 30.386 -0.703 RESID 120 (Q): H 7.925 7.925 8.386 -0.461 RESID 121 (H): HA 4.523 4.523 4.426 0.097 RESID 121 (H): CA 56.604 56.604 55.418 1.186 RESID 121 (H): CB 30.351 30.351 31.292 -0.941 RESID 122 (L): N 121.248 121.248 120.236 1.012 RESID 122 (L): HA 4.217 4.217 4.911 -0.694 RESID 122 (L): CA 55.093 55.093 53.853 1.240 RESID 122 (L): CB 41.911 41.911 44.560 -2.649 RESID 122 (L): H 7.991 7.991 7.731 0.260 RESID 123 (Q): N 120.331 120.331 118.474 1.857 RESID 123 (Q): CB 29.674 29.674 29.700 -0.025 RESID 123 (Q): H 8.324 8.324 8.816 -0.492 RESID 124 (N): HA 3.904 3.904 4.906 -1.002 RESID 125 (L): HA 3.585 3.585 4.492 -0.907 RESID 125 (L): C 178.480 178.480 177.324 1.156 RESID 125 (L): CA 57.197 57.197 56.848 0.349 RESID 125 (L): CB 40.425 40.425 41.906 -1.481 RESID 126 (D): N 118.356 118.356 119.356 -1.000 RESID 126 (D): HA 4.423 4.423 4.287 0.136 RESID 126 (D): C 179.291 179.291 177.093 2.198 RESID 126 (D): CA 57.729 57.729 56.893 0.836 RESID 126 (D): CB 40.101 40.101 40.416 -0.315 RESID 126 (D): H 7.786 7.786 8.309 -0.523 RESID 127 (D): HA 4.535 4.535 4.400 0.135 RESID 127 (D): CA 56.882 56.882 56.656 0.226 RESID 127 (D): CB 39.678 39.678 40.730 -1.052 RESID 128 (A): HA 3.996 3.996 4.428 -0.432 RESID 128 (A): CA 54.072 54.072 53.856 0.216 RESID 128 (A): CB 18.621 18.621 20.069 -1.448 RESID 129 (V): N 113.952 113.952 117.236 -3.284 RESID 129 (V): HA 5.338 5.338 4.069 1.269 RESID 129 (V): CA 62.445 62.445 62.444 0.001 RESID 129 (V): CB 33.008 33.008 30.356 2.652 RESID 129 (V): H 7.791 7.791 7.524 0.267 RESID 130 (N): HA 4.230 4.230 4.764 -0.534 RESID 130 (N): CB 41.594 41.594 40.155 1.439 RESID 130 (N): H 7.120 7.120 7.407 -0.287 RESID 131 (G): C 172.482 172.482 172.972 -0.490 RESID 131 (G): CA 45.545 45.545 45.547 -0.002 RESID 132 (S): N 111.392 111.392 114.784 -3.392 RESID 132 (S): HA 4.401 4.401 4.292 0.109 RESID 132 (S): C 172.693 172.693 172.813 -0.120 RESID 132 (S): CA 55.450 55.450 57.111 -1.661 RESID 132 (S): CB 66.854 66.854 65.653 1.202 RESID 132 (S): H 7.189 7.189 7.271 -0.082 RESID 133 (A): N 121.359 121.359 121.293 0.066 RESID 133 (A): HA 4.435 4.435 4.290 0.145 RESID 133 (A): C 177.717 177.717 174.434 3.283 RESID 133 (A): CA 53.160 53.160 51.453 1.707 RESID 133 (A): CB 18.578 18.578 20.126 -1.548 RESID 133 (A): H 6.930 6.930 8.264 -1.334 RESID 134 (W): N 114.958 114.958 113.386 1.572 RESID 134 (W): HA 5.855 5.855 5.114 0.741 RESID 134 (W): C 177.146 177.146 174.164 2.982 RESID 134 (W): CA 58.416 58.416 56.290 2.126 RESID 134 (W): CB 32.868 32.868 33.178 -0.310 RESID 134 (W): H 7.872 7.872 7.635 0.237 RESID 135 (T): N 121.820 121.820 112.033 9.787 RESID 135 (T): HA 5.278 5.278 5.106 0.172 RESID 135 (T): C 173.684 173.684 174.152 -0.468 RESID 135 (T): CA 62.154 62.154 60.140 2.014 RESID 135 (T): CB 69.761 69.761 71.546 -1.785 RESID 135 (T): H 8.979 8.979 8.505 0.474 RESID 136 (I): N 128.878 128.878 125.168 3.710 RESID 136 (I): HA 4.946 4.946 5.172 -0.226 RESID 136 (I): C 175.262 175.262 175.592 -0.330 RESID 136 (I): CA 59.626 59.626 59.392 0.234 RESID 136 (I): CB 39.775 39.775 38.125 1.650 RESID 136 (I): H 9.521 9.521 8.123 1.398 RESID 137 (L): N 126.554 126.554 125.585 0.969 RESID 137 (L): HA 4.786 4.786 4.917 -0.131 RESID 137 (L): C 173.786 173.786 176.144 -2.358 RESID 137 (L): CA 52.498 52.498 53.388 -0.889 RESID 137 (L): CB 41.216 41.216 42.965 -1.749 RESID 137 (L): H 8.539 8.539 8.131 0.408 RESID 138 (L): N 126.236 126.236 124.575 1.661 RESID 138 (L): HA 4.312 4.312 4.180 0.132 RESID 138 (L): C 173.751 173.751 176.399 -2.648 RESID 138 (L): CA 54.761 54.761 54.405 0.356 RESID 138 (L): CB 41.669 41.669 40.400 1.270 RESID 138 (L): H 7.954 7.954 7.681 0.273 RESID 139 (L): N 126.937 126.937 128.095 -1.158 RESID 139 (L): HA 3.632 3.632 4.325 -0.693 RESID 139 (L): C 173.927 173.927 176.568 -2.641 RESID 139 (L): CA 56.748 56.748 55.160 1.588 RESID 139 (L): CB 40.962 40.962 40.335 0.627 RESID 139 (L): H 8.737 8.737 8.247 0.490 RESID 140 (T): N 116.658 116.658 116.206 0.452 RESID 140 (T): HA 4.846 4.846 4.609 0.237 RESID 140 (T): C 175.516 175.516 174.845 0.671 RESID 140 (T): CA 59.850 59.850 60.421 -0.571 RESID 140 (T): CB 73.512 73.512 72.182 1.330 RESID 140 (T): H 7.223 7.223 7.960 -0.737 RESID 141 (E): N 120.916 120.916 122.058 -1.142 RESID 141 (E): HA 4.151 4.151 4.200 -0.049 RESID 141 (E): C 179.685 179.685 177.797 1.888 RESID 141 (E): CA 60.026 60.026 60.333 -0.307 RESID 141 (E): CB 28.761 28.761 29.629 -0.868 RESID 141 (E): H 9.694 9.694 9.032 0.662 RESID 142 (N): N 118.393 118.393 116.328 2.065 RESID 142 (N): HA 4.463 4.463 4.600 -0.137 RESID 142 (N): C 176.654 176.654 176.573 0.081 RESID 142 (N): CA 56.306 56.306 55.402 0.904 RESID 142 (N): CB 37.416 37.416 37.979 -0.563 RESID 142 (N): H 8.390 8.390 8.359 0.031 RESID 143 (F): N 116.911 116.911 119.928 -3.017 RESID 143 (F): HA 4.300 4.300 4.366 -0.066 RESID 143 (F): C 177.764 177.764 176.583 1.181 RESID 143 (F): CA 61.410 61.410 59.791 1.619 RESID 143 (F): CB 39.996 39.996 39.531 0.465 RESID 143 (F): H 7.857 7.857 7.997 -0.140 RESID 144 (L): N 120.359 120.359 121.674 -1.315 RESID 144 (L): HA 4.113 4.113 3.873 0.240 RESID 144 (L): C 177.076 177.076 178.503 -1.427 RESID 144 (L): CA 57.663 57.663 58.134 -0.471 RESID 144 (L): CB 42.413 42.413 41.290 1.123 RESID 144 (L): H 8.054 8.054 7.705 0.349 RESID 145 (R): N 116.602 116.602 117.420 -0.818 RESID 145 (R): HA 4.091 4.091 4.058 0.033 RESID 145 (R): C 177.311 177.311 178.728 -1.417 RESID 145 (R): CA 58.679 58.679 58.761 -0.082 RESID 145 (R): CB 31.253 31.253 29.208 2.045 RESID 145 (R): H 7.801 7.801 7.863 -0.062 RESID 146 (D): N 113.741 113.741 117.974 -4.233 RESID 146 (D): HA 4.869 4.869 4.589 0.280 RESID 146 (D): C 177.071 177.071 177.422 -0.351 RESID 146 (D): CA 55.630 55.630 56.977 -1.347 RESID 146 (D): CB 42.599 42.599 41.310 1.289 RESID 146 (D): H 8.356 8.356 7.776 0.580 RESID 147 (T): N 116.904 116.904 112.016 4.888 RESID 147 (T): HA 4.337 4.337 4.359 -0.022 RESID 147 (T): C 176.428 176.428 176.310 0.118 RESID 147 (T): CA 65.465 65.465 63.103 2.362 RESID 147 (T): CB 68.835 68.835 68.336 0.499 RESID 147 (T): H 7.740 7.740 8.059 -0.319 RESID 148 (W): N 120.338 120.338 122.621 -2.283 RESID 148 (W): HA 3.825 3.825 4.628 -0.803 RESID 148 (W): C 176.661 176.661 176.530 0.131 RESID 148 (W): CA 58.972 58.972 59.348 -0.376 RESID 148 (W): CB 30.748 30.748 31.017 -0.270 RESID 148 (W): H 8.245 8.245 8.643 -0.398 RESID 149 (C): N 111.177 111.177 118.116 -6.939 RESID 149 (C): HA 4.127 4.127 4.399 -0.272 RESID 149 (C): C 174.065 174.065 176.175 -2.110 RESID 149 (C): CA 58.482 58.482 60.392 -1.910 RESID 149 (C): CB 26.987 26.987 28.312 -1.325 RESID 149 (C): H 7.045 7.045 7.964 -0.919 RESID 150 (N): N 118.034 118.034 119.411 -1.377 RESID 150 (N): HA 5.218 5.218 4.738 0.480 RESID 150 (N): C 175.839 175.839 177.303 -1.464 RESID 150 (N): CA 53.355 53.355 55.975 -2.620 RESID 150 (N): CB 40.393 40.393 38.236 2.157 RESID 150 (N): H 7.589 7.589 7.962 -0.373 RESID 151 (F): N 122.427 122.427 119.030 3.397 RESID 151 (F): HA 3.886 3.886 4.422 -0.536 RESID 151 (F): CA 61.683 61.683 60.323 1.360 RESID 151 (F): CB 37.439 37.439 38.661 -1.222 RESID 151 (F): H 7.857 7.857 7.910 -0.053 RESID 152 (Q): N 109.068 109.068 119.302 -10.234 RESID 152 (Q): HA 3.904 3.904 3.902 0.002 RESID 152 (Q): C 175.732 175.732 177.577 -1.845 RESID 152 (Q): CA 57.067 57.067 58.683 -1.616 RESID 152 (Q): CB 27.431 27.431 28.205 -0.774 RESID 152 (Q): H 7.641 7.641 7.820 -0.179 RESID 153 (F): N 117.576 117.576 116.538 1.038 RESID 153 (F): HA 4.410 4.410 4.383 0.027 RESID 153 (F): C 174.659 174.659 175.615 -0.956 RESID 153 (F): CA 57.631 57.631 58.635 -1.004 RESID 153 (F): CB 38.362 38.362 40.020 -1.658 RESID 153 (F): H 6.917 6.917 7.715 -0.798 RESID 154 (Y): N 120.952 120.952 119.189 1.763 RESID 154 (Y): HA 4.734 4.734 4.556 0.178 RESID 154 (Y): C 175.226 175.226 176.212 -0.986 RESID 154 (Y): CA 58.430 58.430 56.061 2.369 RESID 154 (Y): CB 38.287 38.287 38.264 0.023 RESID 154 (Y): H 7.742 7.742 8.125 -0.383 RESID 155 (T): N 119.999 119.999 120.049 -0.050 RESID 155 (T): HA 3.791 3.791 4.014 -0.223 RESID 155 (T): C 176.811 176.811 175.507 1.304 RESID 155 (T): CA 66.374 66.374 64.475 1.899 RESID 155 (T): CB 69.285 69.285 68.454 0.831 RESID 155 (T): H 8.908 8.908 8.594 0.314 RESID 156 (S): N 119.594 119.594 115.964 3.630 RESID 156 (S): HA 4.382 4.382 4.295 0.087 RESID 156 (S): C 176.859 176.859 176.212 0.647 RESID 156 (S): CA 62.313 62.313 60.960 1.353 RESID 156 (S): CB 62.501 62.501 62.575 -0.075 RESID 156 (S): H 9.186 9.186 8.064 1.122 RESID 157 (L): N 122.924 122.924 123.534 -0.610 RESID 157 (L): HA 3.933 3.933 4.307 -0.374 RESID 157 (L): C 178.537 178.537 178.158 0.379 RESID 157 (L): CA 58.194 58.194 55.888 2.306 RESID 157 (L): CB 41.231 41.231 41.173 0.058 RESID 157 (L): H 7.734 7.734 8.167 -0.433 RESID 158 (M): N 116.451 116.451 117.188 -0.737 RESID 158 (M): HA 4.510 4.510 4.236 0.274 RESID 158 (M): C 179.292 179.292 178.144 1.148 RESID 158 (M): CA 56.193 56.193 57.585 -1.392 RESID 158 (M): H 8.366 8.366 7.504 0.862 RESID 159 (N): N 118.316 118.316 118.760 -0.444 RESID 159 (N): HA 4.569 4.569 4.419 0.150 RESID 159 (N): C 177.766 177.766 177.716 0.050 RESID 159 (N): CA 56.009 56.009 57.002 -0.993 RESID 159 (N): CB 36.843 36.843 38.400 -1.557 RESID 159 (N): H 8.534 8.534 7.785 0.749 RESID 160 (S): N 115.660 115.660 116.233 -0.573 RESID 160 (S): HA 4.580 4.580 4.213 0.367 RESID 160 (S): C 180.435 180.435 176.264 4.171 RESID 160 (S): CA 61.615 61.615 61.352 0.264 RESID 160 (S): CB 62.656 62.656 62.765 -0.109 RESID 160 (S): H 8.154 8.154 8.115 0.039 RESID 161 (V): N 125.026 125.026 121.367 3.659 RESID 161 (V): HA 3.579 3.579 3.863 -0.284 RESID 161 (V): C 176.113 176.113 175.814 0.299 RESID 161 (V): CA 67.327 67.327 65.765 1.562 RESID 161 (V): CB 31.640 31.640 31.704 -0.064 RESID 161 (V): H 8.861 8.861 7.627 1.234 RESID 162 (N): N 114.341 114.341 116.656 -2.315 RESID 162 (N): HA 4.817 4.817 4.765 0.052 RESID 162 (N): C 174.019 174.019 174.704 -0.685 RESID 162 (N): CA 53.401 53.401 52.781 0.620 RESID 162 (N): CB 38.448 38.448 38.670 -0.222 RESID 162 (N): H 8.116 8.116 7.951 0.165 RESID 163 (R): N 115.305 115.305 117.909 -2.604 RESID 163 (R): HA 4.288 4.288 4.004 0.284 RESID 163 (R): C 176.343 176.343 175.665 0.678 RESID 163 (R): CA 57.698 57.698 57.373 0.325 RESID 163 (R): CB 27.739 27.739 27.278 0.461 RESID 163 (R): H 8.291 8.291 7.985 0.306 RESID 164 (Q): N 114.381 114.381 117.896 -3.515 RESID 164 (Q): HA 4.614 4.614 4.354 0.260 RESID 164 (Q): C 175.660 175.660 175.848 -0.188 RESID 164 (Q): CA 54.464 54.464 55.110 -0.646 RESID 164 (Q): CB 30.278 30.278 30.917 -0.639 RESID 164 (Q): H 8.823 8.823 7.811 1.012 RESID 165 (H): N 123.565 123.565 113.313 10.252 RESID 165 (H): HA 4.237 4.237 4.893 -0.656 RESID 165 (H): C 176.474 176.474 174.641 1.833 RESID 165 (H): CA 57.096 57.096 55.043 2.053 RESID 165 (H): CB 31.549 31.549 29.504 2.045 RESID 165 (H): H 8.008 8.008 8.249 -0.241 RESID 166 (K): N 126.909 126.909 121.272 5.637 RESID 166 (K): HA 4.000 4.000 4.157 -0.157 RESID 166 (K): C 177.153 177.153 177.292 -0.139 RESID 166 (K): CA 59.046 59.046 54.164 4.882 RESID 166 (K): CB 33.665 33.665 33.625 0.040 RESID 166 (K): H 8.320 8.320 7.915 0.405 RESID 167 (Y): N 113.200 113.200 115.067 -1.867 RESID 167 (Y): HA 5.097 5.097 4.209 0.888 RESID 167 (Y): C 172.019 172.019 176.218 -4.199 RESID 167 (Y): CA 57.352 57.352 60.753 -3.401 RESID 167 (Y): CB 39.241 39.241 38.580 0.661 RESID 167 (Y): H 9.807 9.807 7.911 1.896 RESID 168 (N): N 125.160 125.160 112.678 12.482 RESID 168 (N): HA 5.260 5.260 4.945 0.315 RESID 168 (N): C 174.604 174.604 173.777 0.827 RESID 168 (N): CA 52.756 52.756 51.173 1.583 RESID 168 (N): CB 43.056 43.056 41.264 1.792 RESID 168 (N): H 7.910 7.910 7.950 -0.040 RESID 169 (S): N 117.630 117.630 114.641 2.989 RESID 169 (S): HA 4.913 4.913 4.765 0.148 RESID 169 (S): C 173.136 173.136 172.955 0.181 RESID 169 (S): CA 57.629 57.629 57.347 0.282 RESID 169 (S): CB 65.921 65.921 66.003 -0.082 RESID 169 (S): H 7.778 7.778 8.203 -0.425 RESID 170 (V): N 120.328 120.328 120.941 -0.613 RESID 170 (V): HA 5.092 5.092 4.651 0.441 RESID 170 (V): C 175.461 175.461 174.069 1.392 RESID 170 (V): CA 60.171 60.171 61.600 -1.429 RESID 170 (V): CB 33.668 33.668 34.646 -0.978 RESID 170 (V): H 8.203 8.203 8.661 -0.458 RESID 171 (I): N 123.237 123.237 127.673 -4.436 RESID 171 (I): HA 4.711 4.711 4.641 0.070 RESID 171 (I): C 174.028 174.028 173.357 0.671 RESID 171 (I): CA 56.099 56.099 57.614 -1.515 RESID 171 (I): CB 40.482 40.482 42.183 -1.701 RESID 171 (I): H 9.012 9.012 9.258 -0.246 RESID 172 (P): HA 4.595 4.595 4.698 -0.103 RESID 172 (P): C 174.587 174.587 175.741 -1.154 RESID 172 (P): CA 62.498 62.498 62.302 0.196 RESID 172 (P): CB 32.485 32.485 31.723 0.762 RESID 173 (M): N 123.316 123.316 126.351 -3.035 RESID 173 (M): HA 5.487 5.487 5.053 0.434 RESID 173 (M): C 173.766 173.766 174.930 -1.164 RESID 173 (M): CA 53.912 53.912 55.181 -1.270 RESID 173 (M): CB 36.600 36.600 35.775 0.825 RESID 173 (M): H 9.082 9.082 8.396 0.686 RESID 174 (R): N 127.500 127.500 122.757 4.743 RESID 174 (R): HA 5.000 5.000 4.919 0.081 RESID 174 (R): C 173.940 173.940 173.715 0.225 RESID 174 (R): CA 52.954 52.954 52.893 0.061 RESID 174 (R): CB 30.546 30.546 30.706 -0.160 RESID 174 (R): H 8.822 8.822 8.457 0.365 RESID 175 (P): HA 4.744 4.744 4.499 0.245 RESID 175 (P): C 175.505 175.505 176.784 -1.279 RESID 175 (P): CA 61.837 61.837 61.931 -0.094 RESID 175 (P): CB 33.332 33.332 32.758 0.574 RESID 176 (L): N 115.861 115.861 120.854 -4.993 RESID 176 (L): HA 3.674 3.674 4.280 -0.606 RESID 176 (L): C 177.418 177.418 178.368 -0.950 RESID 176 (L): CA 57.282 57.282 56.530 0.752 RESID 176 (L): CB 43.799 43.799 41.595 2.204 RESID 176 (L): H 8.092 8.092 8.194 -0.102 RESID 177 (N): N 110.979 110.979 117.087 -6.108 RESID 177 (N): HA 4.731 4.731 4.545 0.186 RESID 177 (N): C 173.079 173.079 174.908 -1.829 RESID 177 (N): CA 52.423 52.423 54.562 -2.139 RESID 177 (N): CB 39.418 39.418 38.520 0.898 RESID 177 (N): H 7.181 7.181 8.382 -1.201 RESID 178 (N): N 117.997 117.997 117.838 0.159 RESID 178 (N): HA 4.367 4.367 5.133 -0.766 RESID 178 (N): CA 53.426 53.426 50.309 3.116 RESID 178 (N): CB 38.787 38.787 39.626 -0.839 RESID 178 (N): H 9.052 9.052 8.272 0.780 RESID 179 (P): HA 4.430 4.430 4.364 0.066 RESID 179 (P): C 177.073 177.073 175.788 1.285 RESID 179 (P): CA 62.810 62.810 62.507 0.303 RESID 179 (P): CB 31.286 31.286 32.577 -1.291 RESID 180 (L): N 123.894 123.894 125.242 -1.348 RESID 180 (L): HA 4.309 4.309 4.709 -0.400 RESID 180 (L): C 174.352 174.352 175.129 -0.777 RESID 180 (L): CA 51.976 51.976 51.767 0.209 RESID 180 (L): CB 43.561 43.561 44.051 -0.490 RESID 180 (L): H 7.873 7.873 8.267 -0.394 RESID 181 (P): HA 4.406 4.406 4.660 -0.254 RESID 181 (P): C 178.584 178.584 177.835 0.749 RESID 181 (P): CA 63.248 63.248 62.270 0.978 RESID 181 (P): CB 32.570 32.570 32.592 -0.022 RESID 182 (R): N 126.222 126.222 119.533 6.689 RESID 182 (R): HA 3.709 3.709 3.896 -0.187 RESID 182 (R): C 179.685 179.685 176.027 3.658 RESID 182 (R): CA 60.639 60.639 58.897 1.742 RESID 182 (R): CB 29.946 29.946 29.255 0.691 RESID 182 (R): H 9.236 9.236 8.549 0.687 RESID 183 (E): N 117.101 117.101 116.249 0.852 RESID 183 (E): HA 4.152 4.152 4.141 0.011 RESID 183 (E): C 176.838 176.838 177.697 -0.859 RESID 183 (E): CA 58.799 58.799 57.959 0.841 RESID 183 (E): CB 28.263 28.263 29.023 -0.760 RESID 183 (E): H 9.859 9.859 8.380 1.479 RESID 184 (R): N 117.188 117.188 116.436 0.752 RESID 184 (R): HA 4.338 4.338 4.491 -0.153 RESID 184 (R): C 175.299 175.299 176.770 -1.471 RESID 184 (R): CA 55.164 55.164 55.851 -0.687 RESID 184 (R): CB 30.712 30.712 32.030 -1.318 RESID 184 (R): H 7.453 7.453 7.898 -0.445 RESID 185 (T): N 118.284 118.284 118.984 -0.700 RESID 185 (T): HA 3.847 3.847 4.245 -0.398 RESID 185 (T): C 172.217 172.217 173.110 -0.893 RESID 185 (T): CA 62.037 62.037 61.688 0.349 RESID 185 (T): CB 69.518 69.518 68.882 0.636 RESID 185 (T): H 7.395 7.395 7.781 -0.386 RESID 186 (P): HA 4.127 4.127 4.386 -0.259 RESID 186 (P): CA 62.876 62.876 61.640 1.236 RESID 186 (P): CB 32.646 32.646 32.152 0.494 RESID 187 (F): N 125.626 125.626 123.215 2.411 RESID 187 (F): HA 4.051 4.051 4.189 -0.138 RESID 187 (F): C 178.110 178.110 175.315 2.795 RESID 187 (F): CA 62.064 62.064 60.057 2.007 RESID 187 (F): CB 38.873 38.873 38.875 -0.002 RESID 187 (F): H 8.787 8.787 8.594 0.193 RESID 188 (A): N 118.568 118.568 121.519 -2.951 RESID 188 (A): HA 4.076 4.076 4.448 -0.372 RESID 188 (A): C 178.312 178.312 178.167 0.145 RESID 188 (A): CA 54.355 54.355 53.928 0.427 RESID 188 (A): CB 18.958 18.958 19.874 -0.916 RESID 188 (A): H 9.102 9.102 8.254 0.848 RESID 189 (L): N 109.912 109.912 116.979 -7.067 RESID 189 (L): HA 4.397 4.397 4.147 0.250 RESID 189 (L): C 177.467 177.467 177.647 -0.180 RESID 189 (L): CA 53.435 53.435 56.279 -2.844 RESID 189 (L): CB 41.928 41.928 41.559 0.369 RESID 189 (L): H 7.448 7.448 7.945 -0.497 RESID 190 (Q): N 118.822 118.822 117.201 1.621 RESID 190 (Q): HA 4.063 4.063 4.187 -0.124 RESID 190 (Q): C 176.574 176.574 176.621 -0.047 RESID 190 (Q): CA 57.898 57.898 57.323 0.575 RESID 190 (Q): CB 28.201 28.201 29.075 -0.874 RESID 190 (Q): H 7.589 7.589 8.314 -0.725 RESID 191 (T): N 107.881 107.881 110.593 -2.712 RESID 191 (T): HA 4.267 4.267 4.323 -0.056 RESID 191 (T): C 173.935 173.935 175.207 -1.272 RESID 191 (T): CA 61.435 61.435 62.142 -0.707 RESID 191 (T): CB 68.910 68.910 69.981 -1.071 RESID 191 (T): H 7.378 7.378 7.579 -0.201 RESID 192 (I): N 120.903 120.903 123.282 -2.379 RESID 192 (I): HA 4.156 4.156 3.895 0.261 RESID 192 (I): C 175.244 175.244 176.382 -1.138 RESID 192 (I): CA 60.808 60.808 62.365 -1.557 RESID 192 (I): CB 39.705 39.705 38.373 1.331 RESID 192 (I): H 7.247 7.247 7.505 -0.258 RESID 193 (N): N 123.645 123.645 121.790 1.855 RESID 193 (N): HA 4.434 4.434 4.597 -0.163 RESID 193 (N): C 173.775 173.775 174.391 -0.616 RESID 193 (N): CA 54.222 54.222 52.630 1.592 RESID 193 (N): CB 38.172 38.172 35.787 2.385 RESID 193 (N): H 8.491 8.491 8.823 -0.332 RESID 194 (A): N 123.573 123.573 122.387 1.186 RESID 194 (A): HA 4.610 4.610 4.181 0.429 RESID 194 (A): C 177.967 177.967 177.130 0.837 RESID 194 (A): CA 50.876 50.876 52.829 -1.953 RESID 194 (A): CB 20.142 20.142 19.648 0.494 RESID 194 (A): H 8.028 8.028 8.127 -0.099 RESID 195 (L): N 120.688 120.688 124.245 -3.557 RESID 195 (L): HA 4.538 4.538 4.509 0.029 RESID 195 (L): C 175.857 175.857 175.665 0.192 RESID 195 (L): CA 53.843 53.843 54.371 -0.528 RESID 195 (L): CB 44.325 44.325 43.241 1.084 RESID 195 (L): H 8.592 8.592 8.102 0.490 RESID 196 (E): N 125.671 125.671 124.488 1.183 RESID 196 (E): HA 4.751 4.751 4.456 0.295 RESID 196 (E): C 175.517 175.517 175.370 0.147 RESID 196 (E): CA 54.873 54.873 56.378 -1.505 RESID 196 (E): CB 30.224 30.224 31.495 -1.271 RESID 196 (E): H 9.179 9.179 8.929 0.250 RESID 197 (E): N 126.907 126.907 125.365 1.542 RESID 197 (E): HA 2.522 2.522 3.720 -1.198 RESID 197 (E): C 175.709 175.709 176.476 -0.767 RESID 197 (E): CA 58.585 58.585 57.112 1.472 RESID 197 (E): CB 30.408 30.408 30.267 0.141 RESID 197 (E): H 7.843 7.843 8.825 -0.982 RESID 198 (E): N 113.112 113.112 116.484 -3.372 RESID 198 (E): HA 3.993 3.993 4.297 -0.304 RESID 198 (E): C 176.498 176.498 176.595 -0.097 RESID 198 (E): CA 56.136 56.136 56.611 -0.475 RESID 198 (E): CB 29.577 29.577 29.671 -0.094 RESID 198 (E): H 8.501 8.501 8.348 0.153 RESID 199 (S): N 114.023 114.023 114.271 -0.248 RESID 199 (S): HA 4.401 4.401 4.485 -0.084 RESID 199 (S): C 177.207 177.207 175.109 2.098 RESID 199 (S): CA 57.608 57.608 56.592 1.016 RESID 199 (S): CB 64.481 64.481 64.429 0.052 RESID 199 (S): H 7.582 7.582 7.691 -0.109 RESID 200 (R): HA 4.259 4.259 4.268 -0.009 RESID 200 (R): C 177.821 177.821 177.464 0.357 RESID 200 (R): CA 58.348 58.348 58.500 -0.152 RESID 200 (R): CB 29.678 29.678 30.058 -0.380 RESID 201 (G): N 105.077 105.077 107.857 -2.780 RESID 201 (G): C 174.646 174.646 174.381 0.265 RESID 201 (G): CA 44.950 44.950 44.286 0.664 RESID 201 (G): H 8.590 8.590 8.671 -0.081 RESID 202 (F): N 122.148 122.148 123.406 -1.258 RESID 202 (F): HA 4.500 4.500 4.888 -0.388 RESID 202 (F): C 172.781 172.781 174.127 -1.346 RESID 202 (F): CA 62.397 62.397 59.085 3.312 RESID 202 (F): CB 36.737 36.737 37.424 -0.687 RESID 202 (F): H 7.728 7.728 8.352 -0.624 RESID 203 (P): HA 3.841 3.841 3.764 0.077 RESID 203 (P): C 178.972 178.972 178.594 0.378 RESID 203 (P): CA 66.509 66.509 65.068 1.441 RESID 203 (P): CB 30.921 30.921 30.701 0.220 RESID 204 (T): N 111.604 111.604 114.096 -2.492 RESID 204 (T): HA 4.007 4.007 3.773 0.234 RESID 204 (T): C 176.296 176.296 176.078 0.218 RESID 204 (T): CA 65.322 65.322 67.340 -2.018 RESID 204 (T): CB 68.767 68.767 68.461 0.306 RESID 204 (T): H 7.187 7.187 8.118 -0.931 RESID 205 (Q): N 122.378 122.378 120.089 2.289 RESID 205 (Q): HA 3.872 3.872 3.794 0.078 RESID 205 (Q): C 178.210 178.210 177.851 0.359 RESID 205 (Q): CA 58.788 58.788 59.059 -0.271 RESID 205 (Q): CB 28.369 28.369 28.234 0.135 RESID 205 (Q): H 7.980 7.980 7.360 0.620 RESID 206 (V): N 118.057 118.057 118.604 -0.547 RESID 206 (V): HA 3.007 3.007 2.656 0.351 RESID 206 (V): C 177.447 177.447 177.301 0.146 RESID 206 (V): CA 66.858 66.858 65.459 1.399 RESID 206 (V): CB 31.341 31.341 31.457 -0.116 RESID 206 (V): H 7.762 7.762 7.238 0.524 RESID 207 (E): N 116.714 116.714 117.641 -0.927 RESID 207 (E): HA 3.834 3.834 3.703 0.131 RESID 207 (E): C 178.298 178.298 177.569 0.729 RESID 207 (E): CA 58.871 58.871 58.647 0.224 RESID 207 (E): CB 29.666 29.666 29.304 0.362 RESID 207 (E): H 7.250 7.250 6.974 0.276 RESID 208 (R): N 115.850 115.850 118.128 -2.278 RESID 208 (R): HA 3.965 3.965 3.863 0.102 RESID 208 (R): C 178.192 178.192 178.855 -0.663 RESID 208 (R): CA 58.301 58.301 58.524 -0.223 RESID 208 (R): CB 30.529 30.529 30.365 0.164 RESID 208 (R): H 7.682 7.682 7.973 -0.291 RESID 209 (I): N 117.625 117.625 118.352 -0.727 RESID 209 (I): HA 3.590 3.590 3.474 0.116 RESID 209 (I): C 177.825 177.825 177.028 0.797 RESID 209 (I): CA 63.884 63.884 64.004 -0.120 RESID 209 (I): CB 38.937 38.937 37.201 1.736 RESID 209 (I): H 7.666 7.666 7.929 -0.263 RESID 210 (F): N 117.262 117.262 117.249 0.013 RESID 210 (F): HA 3.326 3.326 2.857 0.469 RESID 210 (F): C 176.470 176.470 174.075 2.395 RESID 210 (F): CA 57.305 57.305 54.667 2.638 RESID 210 (F): CB 36.280 36.280 35.123 1.157 RESID 210 (F): H 7.261 7.261 6.313 0.948 RESID 211 (Q): N 121.574 121.574 120.102 1.472 RESID 211 (Q): HA 4.387 4.387 4.529 -0.142 RESID 211 (Q): C 177.577 177.577 175.944 1.633 RESID 211 (Q): CA 55.401 55.401 53.922 1.479 RESID 211 (Q): CB 30.834 30.834 31.714 -0.880 RESID 211 (Q): H 7.556 7.556 7.661 -0.105 RESID 212 (E): N 128.757 128.757 125.446 3.311 RESID 212 (E): HA 4.370 4.370 4.126 0.244 RESID 212 (E): C 178.432 178.432 178.094 0.338 RESID 212 (E): CA 59.697 59.697 60.555 -0.858 RESID 212 (E): CB 29.498 29.498 29.280 0.218 RESID 212 (E): H 9.446 9.446 9.127 0.319 RESID 213 (S): N 112.711 112.711 114.346 -1.635 RESID 213 (S): HA 4.218 4.218 4.264 -0.046 RESID 213 (S): C 177.218 177.218 176.586 0.632 RESID 213 (S): CA 61.335 61.335 60.900 0.435 RESID 213 (S): CB 61.683 61.683 62.843 -1.160 RESID 213 (S): H 9.131 9.131 8.630 0.501 RESID 214 (V): N 124.019 124.019 120.697 3.322 RESID 214 (V): HA 3.996 3.996 4.051 -0.055 RESID 214 (V): C 177.443 177.443 177.009 0.434 RESID 214 (V): CA 65.703 65.703 64.792 0.911 RESID 214 (V): CB 32.043 32.043 32.420 -0.377 RESID 214 (V): H 6.995 6.995 8.129 -1.134 RESID 215 (Y): N 120.541 120.541 122.267 -1.726 RESID 215 (Y): HA 3.784 3.784 4.213 -0.429 RESID 215 (Y): C 176.586 176.586 177.276 -0.690 RESID 215 (Y): CA 62.223 62.223 59.662 2.561 RESID 215 (Y): CB 37.549 37.549 38.002 -0.453 RESID 215 (Y): H 8.264 8.264 8.800 -0.536 RESID 216 (K): N 116.192 116.192 117.901 -1.709 RESID 216 (K): HA 3.807 3.807 3.786 0.021 RESID 216 (K): C 179.735 179.735 178.958 0.777 RESID 216 (K): CA 59.393 59.393 59.918 -0.525 RESID 216 (K): CB 32.062 32.062 31.480 0.582 RESID 216 (K): H 8.624 8.624 8.670 -0.046 RESID 217 (T): N 117.779 117.779 116.172 1.607 RESID 217 (T): HA 3.982 3.982 3.976 0.006 RESID 217 (T): C 176.848 176.848 176.864 -0.016 RESID 217 (T): CA 66.991 66.991 66.088 0.903 RESID 217 (T): CB 68.827 68.827 68.331 0.496 RESID 217 (T): H 7.903 7.903 8.062 -0.159 RESID 218 (Q): N 121.033 121.033 119.109 1.924 RESID 218 (Q): HA 4.433 4.433 3.982 0.451 RESID 218 (Q): C 177.595 177.595 178.492 -0.897 RESID 218 (Q): CA 58.005 58.005 58.936 -0.931 RESID 218 (Q): H 8.594 8.594 7.790 0.804 RESID 219 (Q): N 120.078 120.078 118.926 1.152 RESID 219 (Q): HA 2.580 2.580 4.209 -1.629 RESID 219 (Q): C 177.808 177.808 178.063 -0.255 RESID 219 (Q): CA 58.582 58.582 57.862 0.720 RESID 219 (Q): CB 28.480 28.480 27.924 0.556 RESID 219 (Q): H 8.707 8.707 8.364 0.343 RESID 220 (T): N 115.867 115.867 116.875 -1.008 RESID 220 (T): HA 3.797 3.797 4.176 -0.379 RESID 220 (T): C 175.779 175.779 176.090 -0.311 RESID 220 (T): CA 66.862 66.862 66.115 0.747 RESID 220 (T): CB 68.842 68.842 68.795 0.047 RESID 220 (T): H 7.714 7.714 8.185 -0.471 RESID 221 (I): N 122.715 122.715 120.724 1.991 RESID 221 (I): HA 3.736 3.736 4.112 -0.376 RESID 221 (I): C 179.258 179.258 177.105 2.153 RESID 221 (I): CA 64.899 64.899 64.494 0.405 RESID 221 (I): CB 38.134 38.134 38.484 -0.350 RESID 221 (I): H 7.260 7.260 8.105 -0.845 RESID 222 (W): N 124.800 124.800 120.827 3.973 RESID 222 (W): HA 3.177 3.177 4.442 -1.265 RESID 222 (W): C 177.809 177.809 177.723 0.086 RESID 222 (W): CA 61.153 61.153 61.263 -0.110 RESID 222 (W): CB 26.892 26.892 29.845 -2.953 RESID 222 (W): H 8.346 8.346 7.998 0.348 RESID 223 (K): N 119.636 119.636 118.596 1.040 RESID 223 (K): HA 2.986 2.986 4.087 -1.101 RESID 223 (K): C 178.715 178.715 176.849 1.866 RESID 223 (K): CA 59.402 59.402 58.002 1.400 RESID 223 (K): CB 32.206 32.206 32.429 -0.223 RESID 223 (K): H 8.452 8.452 7.615 0.837 RESID 224 (E): N 117.296 117.296 117.129 0.167 RESID 224 (E): HA 4.000 4.000 4.351 -0.351 RESID 224 (E): C 178.927 178.927 177.870 1.057 RESID 224 (E): CA 58.614 58.614 58.448 0.166 RESID 224 (E): CB 29.631 29.631 29.893 -0.262 RESID 224 (E): H 7.671 7.671 7.400 0.271 RESID 225 (T): N 112.447 112.447 115.716 -3.269 RESID 225 (T): HA 4.154 4.154 4.190 -0.036 RESID 225 (T): C 176.056 176.056 175.747 0.309 RESID 225 (T): CA 64.515 64.515 65.316 -0.800 RESID 225 (T): CB 69.687 69.687 68.567 1.120 RESID 225 (T): H 7.949 7.949 8.388 -0.439 RESID 226 (R): N 120.816 120.816 118.852 1.964 RESID 226 (R): HA 4.017 4.017 4.077 -0.060 RESID 226 (R): C 177.150 177.150 178.172 -1.022 RESID 226 (R): CA 56.576 56.576 58.749 -2.173 RESID 226 (R): CB 29.396 29.396 29.607 -0.211 RESID 226 (R): H 7.706 7.706 7.782 -0.076 RESID 227 (N): N 117.114 117.114 119.093 -1.979 RESID 227 (N): HA 4.503 4.503 4.512 -0.009 RESID 227 (N): C 175.792 175.792 176.666 -0.874 RESID 227 (N): CA 54.251 54.251 55.513 -1.262 RESID 227 (N): CB 38.374 38.374 38.794 -0.420 RESID 227 (N): H 7.918 7.918 7.306 0.612 RESID 228 (M): N 118.843 118.843 118.704 0.139 RESID 228 (M): HA 4.364 4.364 4.027 0.337 RESID 228 (M): C 176.832 176.832 178.243 -1.411 RESID 228 (M): CA 56.543 56.543 59.448 -2.905 RESID 228 (M): CB 32.819 32.819 32.616 0.203 RESID 228 (M): H 7.867 7.867 8.021 -0.154 RESID 229 (V): N 119.761 119.761 118.490 1.271 RESID 229 (V): HA 3.970 3.970 3.957 0.013 RESID 229 (V): C 176.577 176.577 177.423 -0.846 RESID 229 (V): CA 63.330 63.330 65.546 -2.216 RESID 229 (V): CB 32.487 32.487 31.893 0.594 RESID 229 (V): H 7.869 7.869 7.506 0.363 RESID 230 (Q): N 122.017 122.017 116.288 5.729 RESID 230 (Q): HA 4.254 4.254 4.272 -0.018 RESID 230 (Q): CA 56.242 56.242 56.821 -0.579 RESID 230 (Q): CB 29.082 29.082 28.698 0.384 RESID 230 (Q): H 8.268 8.268 7.601 0.667 RESID 231 (R): HA 4.303 4.303 4.521 -0.218 RESID 231 (R): C 176.603 176.603 176.431 0.172 RESID 231 (R): CA 56.628 56.628 57.500 -0.872 RESID 232 (Q): N 118.383 118.383 116.090 2.293 RESID 232 (Q): HA 4.229 4.229 4.521 -0.292 RESID 232 (Q): C 175.761 175.761 174.297 1.464 RESID 232 (Q): CA 56.467 56.467 56.091 0.376 RESID 232 (Q): CB 28.828 28.828 30.302 -1.474 RESID 232 (Q): H 8.440 8.440 8.434 0.006 RESID 233 (F): N 120.873 120.873 118.985 1.888 RESID 233 (F): HA 4.622 4.622 4.556 0.066 RESID 233 (F): C 174.973 174.973 174.301 0.672 RESID 233 (F): CA 57.700 57.700 57.994 -0.294 RESID 233 (F): CB 39.624 39.624 40.778 -1.153 RESID 233 (F): H 8.246 8.246 7.765 0.481 RESID 234 (I): N 123.474 123.474 120.313 3.161 RESID 234 (I): HA 4.104 4.104 4.015 0.089 RESID 234 (I): C 174.487 174.487 176.012 -1.525 RESID 234 (I): CA 60.915 60.915 61.922 -1.007 RESID 234 (I): CB 38.948 38.948 38.601 0.347 RESID 234 (I): H 7.993 7.993 7.753 0.240 N HA C CA CB H RESID 72 (L): 1.275 0.081 0.849 -0.473 0.328 0.239 RESID 73 (G): 3.429 ----- 1.340 0.678 ----- 0.731 RESID 74 (S): -1.446 -0.269 0.333 1.280 -0.980 0.265 RESID 75 (E): -1.390 0.284 0.144 -0.644 0.058 -0.061 RESID 76 (E): -1.935 -0.215 -0.183 1.260 -0.327 -0.166 RESID 77 (V): 0.174 -0.179 -0.236 -0.894 0.924 -0.122 RESID 78 (F): 4.852 -0.857 0.490 -1.427 -1.040 -0.089 RESID 79 (L): 9.279 -0.016 0.044 -0.985 -0.406 0.088 RESID 80 (K): -2.275 0.006 0.531 4.128 -2.466 -0.044 RESID 81 (F): -9.031 1.790 -0.056 -2.090 2.316 -0.847 RESID 82 (V): ----- 0.508 2.707 1.610 1.377 0.014 RESID 83 (I): 1.635 0.797 0.453 0.812 0.316 1.189 RESID 84 (L): 3.202 0.546 0.112 -0.139 0.924 1.878 RESID 85 (H): ----- 0.973 -0.118 -1.848 2.674 1.085 RESID 86 (A): 1.943 -0.218 3.819 1.341 -2.430 1.449 RESID 87 (E): 8.315 0.148 2.542 1.774 0.268 0.892 RESID 88 (D): -2.841 0.226 -1.201 0.265 -0.120 0.681 RESID 89 (D): -0.147 0.429 0.086 0.008 0.860 -0.124 RESID 90 (T): 4.089 -0.075 -0.735 2.601 0.782 -0.017 RESID 91 (D): 0.026 0.020 1.250 0.791 -0.662 0.238 RESID 92 (E): 2.933 0.574 -0.507 -0.974 0.251 -0.254 RESID 93 (A): 0.612 -0.322 -0.239 0.604 -0.632 0.676 RESID 94 (L): -0.300 -0.329 -0.025 0.381 0.939 0.948 RESID 95 (R): 0.476 -0.055 1.247 1.508 -0.164 -0.686 RESID 96 (V): 1.171 -0.375 -0.767 0.407 -0.712 0.548 RESID 97 (Q): 1.791 -0.180 -0.294 0.934 0.103 0.986 RESID 98 (N): -1.143 -0.118 -0.308 0.630 -0.696 0.424 RESID 99 (L): 4.210 0.106 0.900 1.644 0.802 0.095 RESID 100 (L): -3.120 -0.110 0.181 0.682 -0.703 -0.323 RESID 101 (Q): -0.828 -0.076 2.242 2.747 2.482 0.685 RESID 102 (D): -4.158 -0.025 1.951 1.534 -1.091 0.728 RESID 103 (D): -1.686 0.417 0.710 0.220 -0.866 -0.292 RESID 104 (F): -2.068 -0.071 -0.048 1.431 -0.071 0.008 RESID 105 (G): -1.476 ----- 0.045 2.252 ----- -1.333 RESID 106 (I): 1.465 -0.309 -1.809 0.132 1.156 0.672 RESID 107 (K): -4.203 -0.176 ----- 0.632 2.811 0.468 RESID 108 (P): ----- 0.208 -1.293 -0.701 2.053 ----- RESID 109 (G): 2.810 ----- -1.337 -0.842 ----- -0.237 RESID 110 (I): -10.570 0.315 1.196 0.469 1.510 -1.135 RESID 111 (I): -6.027 1.007 1.874 0.164 -0.763 0.336 RESID 112 (F): 4.316 -0.084 0.805 1.911 0.643 1.204 RESID 113 (A): ----- -0.186 ----- 1.132 0.925 1.506 RESID 114 (E): ----- -0.017 0.032 0.059 -0.485 0.347 RESID 115 (M): -1.390 0.127 0.022 1.352 -0.657 0.216 RESID 116 (P): ----- -0.092 0.243 1.215 -0.228 ----- RESID 117 (H): ----- 0.430 -0.489 -1.907 -0.939 0.001 RESID 118 (G): -3.228 ----- ----- -0.357 ----- -0.329 RESID 119 (R): -1.214 ----- ----- ----- ----- 0.211 RESID 120 (Q): ----- ----- ----- ----- -0.703 -0.461 RESID 121 (H): ----- 0.097 ----- 1.186 -0.941 ----- RESID 122 (L): 1.012 -0.694 ----- 1.240 -2.649 0.260 RESID 123 (Q): 1.857 ----- ----- ----- -0.025 -0.492 RESID 124 (N): ----- -1.002 ----- ----- ----- ----- RESID 125 (L): ----- -0.907 1.156 0.349 -1.481 ----- RESID 126 (D): -1.000 0.136 2.198 0.836 -0.315 -0.523 RESID 127 (D): ----- 0.135 ----- 0.226 -1.052 ----- RESID 128 (A): ----- -0.432 ----- 0.216 -1.448 ----- RESID 129 (V): -3.284 1.269 ----- 0.001 2.652 0.267 RESID 130 (N): ----- -0.534 ----- ----- 1.439 -0.287 RESID 131 (G): ----- ----- -0.490 -0.002 ----- ----- RESID 132 (S): -3.392 0.109 -0.120 -1.661 1.202 -0.082 RESID 133 (A): 0.066 0.145 3.283 1.707 -1.548 -1.334 RESID 134 (W): 1.572 0.741 2.982 2.126 -0.310 0.237 RESID 135 (T): 9.787 0.172 -0.468 2.014 -1.785 0.474 RESID 136 (I): 3.710 -0.226 -0.330 0.234 1.650 1.398 RESID 137 (L): 0.969 -0.131 -2.358 -0.889 -1.749 0.408 RESID 138 (L): 1.661 0.132 -2.648 0.356 1.270 0.273 RESID 139 (L): -1.158 -0.693 -2.641 1.588 0.627 0.490 RESID 140 (T): 0.452 0.237 0.671 -0.571 1.330 -0.737 RESID 141 (E): -1.142 -0.049 1.888 -0.307 -0.868 0.662 RESID 142 (N): 2.065 -0.137 0.081 0.904 -0.563 0.031 RESID 143 (F): -3.017 -0.066 1.181 1.619 0.465 -0.140 RESID 144 (L): -1.315 0.240 -1.427 -0.471 1.123 0.349 RESID 145 (R): -0.818 0.033 -1.417 -0.082 2.045 -0.062 RESID 146 (D): -4.233 0.280 -0.351 -1.347 1.289 0.580 RESID 147 (T): 4.888 -0.022 0.118 2.362 0.499 -0.319 RESID 148 (W): -2.283 -0.803 0.131 -0.376 -0.270 -0.398 RESID 149 (C): -6.939 -0.272 -2.110 -1.910 -1.325 -0.919 RESID 150 (N): -1.377 0.480 -1.464 -2.620 2.157 -0.373 RESID 151 (F): 3.397 -0.536 ----- 1.360 -1.222 -0.053 RESID 152 (Q): -10.234 0.002 -1.845 -1.616 -0.774 -0.179 RESID 153 (F): 1.038 0.027 -0.956 -1.004 -1.658 -0.798 RESID 154 (Y): 1.763 0.178 -0.986 2.369 0.023 -0.383 RESID 155 (T): -0.050 -0.223 1.304 1.899 0.831 0.314 RESID 156 (S): 3.630 0.087 0.647 1.353 -0.075 1.122 RESID 157 (L): -0.610 -0.374 0.379 2.306 0.058 -0.433 RESID 158 (M): -0.737 0.274 1.148 -1.392 ----- 0.862 RESID 159 (N): -0.444 0.150 0.050 -0.993 -1.557 0.749 RESID 160 (S): -0.573 0.367 4.171 0.264 -0.109 0.039 RESID 161 (V): 3.659 -0.284 0.299 1.562 -0.064 1.234 RESID 162 (N): -2.315 0.052 -0.685 0.620 -0.222 0.165 RESID 163 (R): -2.604 0.284 0.678 0.325 0.461 0.306 RESID 164 (Q): -3.515 0.260 -0.188 -0.646 -0.639 1.012 RESID 165 (H): 10.252 -0.656 1.833 2.053 2.045 -0.241 RESID 166 (K): 5.637 -0.157 -0.139 4.882 0.040 0.405 RESID 167 (Y): -1.867 0.888 -4.199 -3.401 0.661 1.896 RESID 168 (N): 12.482 0.315 0.827 1.583 1.792 -0.040 RESID 169 (S): 2.989 0.148 0.181 0.282 -0.082 -0.425 RESID 170 (V): -0.613 0.441 1.392 -1.429 -0.978 -0.458 RESID 171 (I): -4.436 0.070 0.671 -1.515 -1.701 -0.246 RESID 172 (P): ----- -0.103 -1.154 0.196 0.762 ----- RESID 173 (M): -3.035 0.434 -1.164 -1.270 0.825 0.686 RESID 174 (R): 4.743 0.081 0.225 0.061 -0.160 0.365 RESID 175 (P): ----- 0.245 -1.279 -0.094 0.574 ----- RESID 176 (L): -4.993 -0.606 -0.950 0.752 2.204 -0.102 RESID 177 (N): -6.108 0.186 -1.829 -2.139 0.898 -1.201 RESID 178 (N): 0.159 -0.766 ----- 3.116 -0.839 0.780 RESID 179 (P): ----- 0.066 1.285 0.303 -1.291 ----- RESID 180 (L): -1.348 -0.400 -0.777 0.209 -0.490 -0.394 RESID 181 (P): ----- -0.254 0.749 0.978 -0.022 ----- RESID 182 (R): 6.689 -0.187 3.658 1.742 0.691 0.687 RESID 183 (E): 0.852 0.011 -0.859 0.841 -0.760 1.479 RESID 184 (R): 0.752 -0.153 -1.471 -0.687 -1.318 -0.445 RESID 185 (T): -0.700 -0.398 -0.893 0.349 0.636 -0.386 RESID 186 (P): ----- -0.259 ----- 1.236 0.494 ----- RESID 187 (F): 2.411 -0.138 2.795 2.007 -0.002 0.193 RESID 188 (A): -2.951 -0.372 0.145 0.427 -0.916 0.848 RESID 189 (L): -7.067 0.250 -0.180 -2.844 0.369 -0.497 RESID 190 (Q): 1.621 -0.124 -0.047 0.575 -0.874 -0.725 RESID 191 (T): -2.712 -0.056 -1.272 -0.707 -1.071 -0.201 RESID 192 (I): -2.379 0.261 -1.138 -1.557 1.331 -0.258 RESID 193 (N): 1.855 -0.163 -0.616 1.592 2.385 -0.332 RESID 194 (A): 1.186 0.429 0.837 -1.953 0.494 -0.099 RESID 195 (L): -3.557 0.029 0.192 -0.528 1.084 0.490 RESID 196 (E): 1.183 0.295 0.147 -1.505 -1.271 0.250 RESID 197 (E): 1.542 -1.198 -0.767 1.472 0.141 -0.982 RESID 198 (E): -3.372 -0.304 -0.097 -0.475 -0.094 0.153 RESID 199 (S): -0.248 -0.084 2.098 1.016 0.052 -0.109 RESID 200 (R): ----- -0.009 0.357 -0.152 -0.380 ----- RESID 201 (G): -2.780 ----- 0.265 0.664 ----- -0.081 RESID 202 (F): -1.258 -0.388 -1.346 3.312 -0.687 -0.624 RESID 203 (P): ----- 0.077 0.378 1.441 0.220 ----- RESID 204 (T): -2.492 0.234 0.218 -2.018 0.306 -0.931 RESID 205 (Q): 2.289 0.078 0.359 -0.271 0.135 0.620 RESID 206 (V): -0.547 0.351 0.146 1.399 -0.116 0.524 RESID 207 (E): -0.927 0.131 0.729 0.224 0.362 0.276 RESID 208 (R): -2.278 0.102 -0.663 -0.223 0.164 -0.291 RESID 209 (I): -0.727 0.116 0.797 -0.120 1.736 -0.263 RESID 210 (F): 0.013 0.469 2.395 2.638 1.157 0.948 RESID 211 (Q): 1.472 -0.142 1.633 1.479 -0.880 -0.105 RESID 212 (E): 3.311 0.244 0.338 -0.858 0.218 0.319 RESID 213 (S): -1.635 -0.046 0.632 0.435 -1.160 0.501 RESID 214 (V): 3.322 -0.055 0.434 0.911 -0.377 -1.134 RESID 215 (Y): -1.726 -0.429 -0.690 2.561 -0.453 -0.536 RESID 216 (K): -1.709 0.021 0.777 -0.525 0.582 -0.046 RESID 217 (T): 1.607 0.006 -0.016 0.903 0.496 -0.159 RESID 218 (Q): 1.924 0.451 -0.897 -0.931 ----- 0.804 RESID 219 (Q): 1.152 -1.629 -0.255 0.720 0.556 0.343 RESID 220 (T): -1.008 -0.379 -0.311 0.747 0.047 -0.471 RESID 221 (I): 1.991 -0.376 2.153 0.405 -0.350 -0.845 RESID 222 (W): 3.973 -1.265 0.086 -0.110 -2.953 0.348 RESID 223 (K): 1.040 -1.101 1.866 1.400 -0.223 0.837 RESID 224 (E): 0.167 -0.351 1.057 0.166 -0.262 0.271 RESID 225 (T): -3.269 -0.036 0.309 -0.800 1.120 -0.439 RESID 226 (R): 1.964 -0.060 -1.022 -2.173 -0.211 -0.076 RESID 227 (N): -1.979 -0.009 -0.874 -1.262 -0.420 0.612 RESID 228 (M): 0.139 0.337 -1.411 -2.905 0.203 -0.154 RESID 229 (V): 1.271 0.013 -0.846 -2.216 0.594 0.363 RESID 230 (Q): 5.729 -0.018 ----- -0.579 0.384 0.667 RESID 231 (R): ----- -0.218 0.172 -0.872 ----- ----- RESID 232 (Q): 2.293 -0.292 1.464 0.376 -1.474 0.006 RESID 233 (F): 1.888 0.066 0.672 -0.294 -1.153 0.481 RESID 234 (I): 3.161 0.089 -1.525 -1.007 0.347 0.240 DATA CS_STAT_INFO N RMS: 3.566 ppm Count: 140 Average Difference: -0.095 +/- 3.578 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 167 Average Difference: 0.026 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 147 Average Difference: -0.163 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.427 ppm Count: 159 Average Difference: -0.299 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 153 Average Difference: -0.044 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 147 Average Difference: -0.130 +/- 0.629 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.715 -0.247 RESID 71 (P): C 176.962 176.962 177.087 -0.125 RESID 71 (P): CA 63.105 63.105 62.100 1.004 RESID 71 (P): CB 32.338 32.338 33.586 -1.248 RESID 72 (L): N 122.020 122.020 120.663 1.357 RESID 72 (L): HA 4.351 4.351 4.526 -0.175 RESID 72 (L): C 177.920 177.920 176.809 1.111 RESID 72 (L): CA 55.418 55.418 55.723 -0.305 RESID 72 (L): CB 42.186 42.186 42.043 0.143 RESID 72 (L): H 8.595 8.595 8.606 -0.011 RESID 73 (G): N 110.197 110.197 106.339 3.858 RESID 73 (G): C 174.348 174.348 173.212 1.136 RESID 73 (G): CA 45.334 45.334 45.450 -0.116 RESID 73 (G): H 8.542 8.542 7.848 0.694 RESID 74 (S): N 115.475 115.475 116.154 -0.679 RESID 74 (S): HA 4.450 4.450 4.714 -0.264 RESID 74 (S): C 174.565 174.565 173.482 1.083 RESID 74 (S): CA 58.570 58.570 57.533 1.037 RESID 74 (S): CB 63.898 63.898 66.505 -2.607 RESID 74 (S): H 8.229 8.229 7.881 0.348 RESID 75 (E): N 122.107 122.107 122.326 -0.219 RESID 75 (E): HA 4.368 4.368 4.397 -0.029 RESID 75 (E): C 176.281 176.281 176.091 0.190 RESID 75 (E): CA 56.552 56.552 56.334 0.218 RESID 75 (E): CB 30.276 30.276 30.616 -0.341 RESID 75 (E): H 8.566 8.566 8.562 0.004 RESID 76 (E): N 122.031 122.031 121.933 0.098 RESID 76 (E): HA 4.438 4.438 4.684 -0.246 RESID 76 (E): C 175.709 175.709 175.365 0.344 RESID 76 (E): CA 56.644 56.644 56.109 0.535 RESID 76 (E): CB 30.639 30.639 31.078 -0.439 RESID 76 (E): H 8.454 8.454 8.638 -0.184 RESID 77 (V): N 121.821 121.821 120.304 1.517 RESID 77 (V): HA 4.201 4.201 4.248 -0.047 RESID 77 (V): C 173.726 173.726 173.800 -0.074 RESID 77 (V): CA 61.275 61.275 61.997 -0.722 RESID 77 (V): CB 34.463 34.463 34.065 0.398 RESID 77 (V): H 8.307 8.307 8.300 0.007 RESID 78 (F): N 127.881 127.881 122.997 4.884 RESID 78 (F): HA 3.830 3.830 4.204 -0.374 RESID 78 (F): C 175.289 175.289 174.996 0.293 RESID 78 (F): CA 55.571 55.571 57.458 -1.887 RESID 78 (F): CB 38.141 38.141 39.006 -0.865 RESID 78 (F): H 8.450 8.450 8.434 0.016 RESID 79 (L): N 128.836 128.836 119.421 9.415 RESID 79 (L): HA 3.882 3.882 3.891 -0.009 RESID 79 (L): C 176.524 176.524 176.003 0.521 RESID 79 (L): CA 54.976 54.976 56.310 -1.334 RESID 79 (L): CB 42.313 42.313 42.667 -0.354 RESID 79 (L): H 7.563 7.563 7.467 0.096 RESID 80 (K): N 117.990 117.990 118.589 -0.599 RESID 80 (K): HA 4.242 4.242 4.295 -0.053 RESID 80 (K): C 175.996 175.996 175.679 0.317 RESID 80 (K): CA 60.912 60.912 56.465 4.447 RESID 80 (K): CB 32.044 32.044 34.935 -2.891 RESID 80 (K): H 8.391 8.391 8.445 -0.054 RESID 81 (F): N 106.529 106.529 116.829 -10.300 RESID 81 (F): HA 6.391 6.391 4.876 1.515 RESID 81 (F): C 172.583 172.583 172.613 -0.030 RESID 81 (F): CA 55.220 55.220 57.266 -2.046 RESID 81 (F): CB 42.967 42.967 40.562 2.405 RESID 81 (F): H 6.761 6.761 7.618 -0.857 RESID 82 (V): HA 4.995 4.995 4.294 0.701 RESID 82 (V): C 176.693 176.693 173.898 2.795 RESID 82 (V): CA 60.222 60.222 58.806 1.417 RESID 82 (V): CB 36.508 36.508 34.819 1.689 RESID 82 (V): H 7.792 7.792 7.782 0.010 RESID 83 (I): N 124.817 124.817 124.248 0.569 RESID 83 (I): HA 4.943 4.943 4.272 0.671 RESID 83 (I): C 174.354 174.354 174.149 0.205 RESID 83 (I): CA 60.694 60.694 59.788 0.905 RESID 83 (I): CB 38.611 38.611 38.215 0.396 RESID 83 (I): H 9.025 9.025 7.806 1.219 RESID 84 (L): N 132.312 132.312 129.734 2.578 RESID 84 (L): HA 4.667 4.667 4.218 0.449 RESID 84 (L): C 175.232 175.232 175.343 -0.111 RESID 84 (L): CA 55.291 55.291 55.507 -0.216 RESID 84 (L): CB 42.706 42.706 41.624 1.082 RESID 84 (L): H 10.066 10.066 8.345 1.721 RESID 85 (H): HA 5.573 5.573 4.954 0.619 RESID 85 (H): C 172.642 172.642 172.985 -0.343 RESID 85 (H): CA 51.307 51.307 53.242 -1.935 RESID 85 (H): CB 34.598 34.598 32.532 2.066 RESID 85 (H): H 8.988 8.988 8.156 0.832 RESID 86 (A): N 123.524 123.524 122.236 1.288 RESID 86 (A): HA 4.543 4.543 4.803 -0.260 RESID 86 (A): C 181.404 181.404 177.673 3.731 RESID 86 (A): CA 51.443 51.443 50.447 0.996 RESID 86 (A): CB 18.995 18.995 21.491 -2.496 RESID 86 (A): H 9.436 9.436 8.443 0.993 RESID 87 (E): N 129.719 129.719 122.497 7.222 RESID 87 (E): HA 4.001 4.001 3.747 0.254 RESID 87 (E): C 179.956 179.956 177.888 2.068 RESID 87 (E): CA 61.029 61.029 58.903 2.126 RESID 87 (E): CB 29.373 29.373 29.157 0.216 RESID 87 (E): H 9.922 9.922 8.816 1.106 RESID 88 (D): N 117.980 117.980 119.880 -1.900 RESID 88 (D): HA 4.695 4.695 4.466 0.229 RESID 88 (D): C 175.596 175.596 176.879 -1.283 RESID 88 (D): CA 56.427 56.427 56.212 0.215 RESID 88 (D): CB 40.671 40.671 40.755 -0.084 RESID 88 (D): H 9.212 9.212 8.473 0.739 RESID 89 (D): N 116.739 116.739 118.666 -1.927 RESID 89 (D): HA 5.377 5.377 4.976 0.401 RESID 89 (D): C 175.723 175.723 175.755 -0.032 RESID 89 (D): CA 53.345 53.345 53.025 0.320 RESID 89 (D): CB 41.907 41.907 41.017 0.890 RESID 89 (D): H 7.794 7.794 8.333 -0.539 RESID 90 (T): N 118.331 118.331 115.607 2.724 RESID 90 (T): HA 3.307 3.307 3.572 -0.265 RESID 90 (T): C 174.378 174.378 175.753 -1.375 RESID 90 (T): CA 68.635 68.635 66.483 2.152 RESID 90 (T): CB 69.205 69.205 68.843 0.362 RESID 90 (T): H 7.605 7.605 7.314 0.291 RESID 91 (D): N 119.419 119.419 119.107 0.312 RESID 91 (D): HA 4.367 4.367 4.395 -0.028 RESID 91 (D): C 178.972 178.972 178.089 0.883 RESID 91 (D): CA 58.174 58.174 57.725 0.449 RESID 91 (D): CB 39.565 39.565 40.451 -0.886 RESID 91 (D): H 8.708 8.708 8.786 -0.078 RESID 92 (E): N 124.598 124.598 121.464 3.134 RESID 92 (E): HA 4.626 4.626 4.009 0.617 RESID 92 (E): C 177.696 177.696 178.015 -0.319 RESID 92 (E): CA 57.870 57.870 59.272 -1.402 RESID 92 (E): CB 29.396 29.396 28.754 0.642 RESID 92 (E): H 7.833 7.833 8.292 -0.459 RESID 93 (A): N 121.509 121.509 122.002 -0.493 RESID 93 (A): HA 3.799 3.799 4.082 -0.283 RESID 93 (A): C 178.965 178.965 179.665 -0.700 RESID 93 (A): CA 55.630 55.630 55.030 0.600 RESID 93 (A): CB 17.944 17.944 18.394 -0.450 RESID 93 (A): H 8.407 8.407 7.737 0.670 RESID 94 (L): N 119.066 119.066 119.936 -0.870 RESID 94 (L): HA 4.017 4.017 4.012 0.005 RESID 94 (L): C 178.508 178.508 178.542 -0.034 RESID 94 (L): CA 57.768 57.768 57.633 0.135 RESID 94 (L): CB 42.130 42.130 41.979 0.151 RESID 94 (L): H 8.436 8.436 7.583 0.853 RESID 95 (R): N 120.555 120.555 119.187 1.368 RESID 95 (R): HA 3.992 3.992 3.947 0.045 RESID 95 (R): C 180.277 180.277 178.910 1.367 RESID 95 (R): CA 60.067 60.067 58.774 1.293 RESID 95 (R): CB 29.175 29.175 29.255 -0.080 RESID 95 (R): H 7.856 7.856 8.425 -0.569 RESID 96 (V): N 120.718 120.718 119.489 1.229 RESID 96 (V): HA 3.524 3.524 3.750 -0.226 RESID 96 (V): C 176.850 176.850 177.515 -0.665 RESID 96 (V): CA 66.850 66.850 67.073 -0.223 RESID 96 (V): CB 31.434 31.434 32.020 -0.586 RESID 96 (V): H 8.248 8.248 7.766 0.482 RESID 97 (Q): N 121.635 121.635 119.502 2.133 RESID 97 (Q): HA 3.792 3.792 4.034 -0.242 RESID 97 (Q): C 177.862 177.862 178.328 -0.466 RESID 97 (Q): CA 60.233 60.233 59.129 1.104 RESID 97 (Q): CB 27.897 27.897 27.941 -0.044 RESID 97 (Q): H 8.973 8.973 8.689 0.284 RESID 98 (N): N 116.684 116.684 118.616 -1.932 RESID 98 (N): HA 4.526 4.526 4.599 -0.073 RESID 98 (N): C 176.429 176.429 177.272 -0.843 RESID 98 (N): CA 56.129 56.129 55.702 0.427 RESID 98 (N): CB 37.819 37.819 39.052 -1.233 RESID 98 (N): H 8.465 8.465 8.333 0.132 RESID 99 (L): N 122.785 122.785 119.955 2.830 RESID 99 (L): HA 4.342 4.342 4.138 0.204 RESID 99 (L): C 179.296 179.296 178.467 0.829 RESID 99 (L): CA 58.282 58.282 57.461 0.821 RESID 99 (L): CB 43.059 43.059 42.163 0.896 RESID 99 (L): H 8.140 8.140 7.687 0.453 RESID 100 (L): N 117.443 117.443 119.992 -2.549 RESID 100 (L): HA 4.004 4.004 4.176 -0.172 RESID 100 (L): C 179.062 179.062 178.522 0.540 RESID 100 (L): CA 58.304 58.304 57.709 0.595 RESID 100 (L): CB 41.189 41.189 42.066 -0.877 RESID 100 (L): H 8.371 8.371 8.844 -0.473 RESID 101 (Q): N 114.953 114.953 115.840 -0.887 RESID 101 (Q): HA 4.187 4.187 4.274 -0.087 RESID 101 (Q): C 177.814 177.814 175.415 2.399 RESID 101 (Q): CA 59.512 59.512 56.343 3.169 RESID 101 (Q): CB 29.994 29.994 27.314 2.680 RESID 101 (Q): H 8.531 8.531 7.833 0.698 RESID 102 (D): N 117.937 117.937 120.295 -2.358 RESID 102 (D): HA 4.532 4.532 4.582 -0.050 RESID 102 (D): C 177.576 177.576 175.889 1.687 RESID 102 (D): CA 56.543 56.543 55.098 1.445 RESID 102 (D): CB 40.049 40.049 41.800 -1.751 RESID 102 (D): H 9.018 9.018 8.087 0.931 RESID 103 (D): N 118.802 118.802 119.789 -0.987 RESID 103 (D): HA 4.538 4.538 4.174 0.364 RESID 103 (D): C 178.115 178.115 177.359 0.756 RESID 103 (D): CA 56.612 56.612 56.465 0.147 RESID 103 (D): CB 39.856 39.856 40.645 -0.789 RESID 103 (D): H 7.950 7.950 8.220 -0.270 RESID 104 (F): N 112.778 112.778 115.152 -2.374 RESID 104 (F): HA 4.625 4.625 4.662 -0.037 RESID 104 (F): C 176.336 176.336 176.481 -0.145 RESID 104 (F): CA 58.303 58.303 56.839 1.464 RESID 104 (F): CB 40.282 40.282 40.411 -0.129 RESID 104 (F): H 7.181 7.181 7.179 0.002 RESID 105 (G): N 108.053 108.053 109.351 -1.298 RESID 105 (G): C 174.593 174.593 174.786 -0.193 RESID 105 (G): CA 47.237 47.237 44.992 2.245 RESID 105 (G): H 6.783 6.783 8.207 -1.424 RESID 106 (I): N 124.005 124.005 122.565 1.440 RESID 106 (I): HA 3.837 3.837 4.156 -0.319 RESID 106 (I): C 172.315 172.315 174.104 -1.789 RESID 106 (I): CA 60.252 60.252 59.895 0.356 RESID 106 (I): CB 36.494 36.494 35.035 1.459 RESID 106 (I): H 8.682 8.682 8.377 0.305 RESID 107 (K): N 121.927 121.927 123.997 -2.070 RESID 107 (K): HA 4.697 4.697 4.985 -0.288 RESID 107 (K): CA 53.101 53.101 52.332 0.769 RESID 107 (K): CB 35.257 35.257 32.744 2.513 RESID 107 (K): H 8.084 8.084 7.767 0.317 RESID 108 (P): HA 4.699 4.699 4.540 0.159 RESID 108 (P): C 174.803 174.803 175.617 -0.814 RESID 108 (P): CA 62.155 62.155 62.461 -0.306 RESID 108 (P): CB 34.658 34.658 33.105 1.553 RESID 109 (G): N 109.491 109.491 107.155 2.336 RESID 109 (G): C 171.469 171.469 173.094 -1.625 RESID 109 (G): CA 43.517 43.517 44.518 -1.001 RESID 109 (G): H 7.983 7.983 8.208 -0.225 RESID 110 (I): N 113.678 113.678 123.665 -9.987 RESID 110 (I): HA 4.804 4.804 4.652 0.152 RESID 110 (I): C 174.798 174.798 173.551 1.247 RESID 110 (I): CA 59.955 59.955 59.117 0.838 RESID 110 (I): CB 43.231 43.231 42.118 1.113 RESID 110 (I): H 7.176 7.176 8.153 -0.977 RESID 111 (I): N 115.809 115.809 119.890 -4.081 RESID 111 (I): HA 5.144 5.144 4.233 0.911 RESID 111 (I): C 177.098 177.098 175.956 1.142 RESID 111 (I): CA 60.036 60.036 59.581 0.455 RESID 111 (I): CB 38.631 38.631 39.557 -0.926 RESID 111 (I): H 8.371 8.371 8.100 0.271 RESID 112 (F): N 123.974 123.974 123.192 0.782 RESID 112 (F): HA 4.223 4.223 4.106 0.117 RESID 112 (F): C 177.023 177.023 175.436 1.587 RESID 112 (F): CA 61.757 61.757 60.497 1.260 RESID 112 (F): CB 40.379 40.379 39.363 1.016 RESID 112 (F): H 9.410 9.410 7.925 1.485 RESID 113 (A): HA 4.164 4.164 4.367 -0.203 RESID 113 (A): CA 54.431 54.431 53.392 1.039 RESID 113 (A): CB 19.709 19.709 19.088 0.621 RESID 113 (A): H 9.707 9.707 8.481 1.226 RESID 114 (E): HA 4.380 4.380 4.488 -0.108 RESID 114 (E): C 176.521 176.521 176.708 -0.187 RESID 114 (E): CA 55.915 55.915 55.781 0.134 RESID 114 (E): CB 30.180 30.180 30.735 -0.555 RESID 114 (E): H 7.804 7.804 8.083 -0.279 RESID 115 (M): N 121.325 121.325 122.285 -0.960 RESID 115 (M): HA 4.303 4.303 4.255 0.048 RESID 115 (M): C 173.968 173.968 174.029 -0.061 RESID 115 (M): CA 55.062 55.062 53.934 1.129 RESID 115 (M): CB 31.976 31.976 33.019 -1.043 RESID 115 (M): H 7.514 7.514 7.506 0.008 RESID 116 (P): HA 4.292 4.292 4.437 -0.145 RESID 116 (P): C 176.829 176.829 175.653 1.176 RESID 116 (P): CA 63.807 63.807 63.094 0.712 RESID 116 (P): CB 31.459 31.459 31.164 0.295 RESID 117 (H): HA 4.680 4.680 4.843 -0.163 RESID 117 (H): C 175.685 175.685 176.051 -0.366 RESID 117 (H): CA 55.391 55.391 55.257 0.134 RESID 117 (H): CB 29.986 29.986 33.100 -3.114 RESID 117 (H): H 8.366 8.366 7.995 0.371 RESID 118 (G): N 108.899 108.899 108.294 0.605 RESID 118 (G): CA 45.325 45.325 44.930 0.395 RESID 118 (G): H 8.450 8.450 8.695 -0.245 RESID 119 (R): N 118.493 118.493 121.262 -2.769 RESID 119 (R): H 8.340 8.340 8.485 -0.145 RESID 120 (Q): CB 29.683 29.683 30.018 -0.335 RESID 120 (Q): H 7.925 7.925 7.771 0.154 RESID 121 (H): HA 4.523 4.523 4.528 -0.005 RESID 121 (H): CA 56.604 56.604 57.039 -0.435 RESID 121 (H): CB 30.351 30.351 30.807 -0.456 RESID 122 (L): N 121.248 121.248 120.277 0.971 RESID 122 (L): HA 4.217 4.217 4.492 -0.275 RESID 122 (L): CA 55.093 55.093 53.594 1.499 RESID 122 (L): CB 41.911 41.911 42.345 -0.434 RESID 122 (L): H 7.991 7.991 7.135 0.856 RESID 123 (Q): N 120.331 120.331 122.296 -1.965 RESID 123 (Q): CB 29.674 29.674 29.544 0.130 RESID 123 (Q): H 8.324 8.324 8.605 -0.281 RESID 124 (N): HA 3.904 3.904 4.538 -0.634 RESID 125 (L): HA 3.585 3.585 4.199 -0.614 RESID 125 (L): C 178.480 178.480 178.602 -0.122 RESID 125 (L): CA 57.197 57.197 58.693 -1.496 RESID 125 (L): CB 40.425 40.425 41.780 -1.355 RESID 126 (D): N 118.356 118.356 119.219 -0.863 RESID 126 (D): HA 4.423 4.423 4.326 0.097 RESID 126 (D): C 179.291 179.291 177.424 1.867 RESID 126 (D): CA 57.729 57.729 56.720 1.009 RESID 126 (D): CB 40.101 40.101 39.443 0.658 RESID 126 (D): H 7.786 7.786 8.751 -0.965 RESID 127 (D): HA 4.535 4.535 4.483 0.052 RESID 127 (D): CA 56.882 56.882 56.871 0.011 RESID 127 (D): CB 39.678 39.678 40.034 -0.356 RESID 128 (A): HA 3.996 3.996 4.368 -0.372 RESID 128 (A): CA 54.072 54.072 54.907 -0.835 RESID 128 (A): CB 18.621 18.621 19.055 -0.434 RESID 129 (V): N 113.952 113.952 110.742 3.210 RESID 129 (V): HA 5.338 5.338 4.220 1.118 RESID 129 (V): CA 62.445 62.445 61.821 0.624 RESID 129 (V): CB 33.008 33.008 30.832 2.176 RESID 129 (V): H 7.791 7.791 7.825 -0.034 RESID 130 (N): HA 4.230 4.230 4.940 -0.710 RESID 130 (N): CB 41.594 41.594 41.032 0.562 RESID 130 (N): H 7.120 7.120 7.731 -0.611 RESID 131 (G): C 172.482 172.482 173.320 -0.838 RESID 131 (G): CA 45.545 45.545 45.548 -0.003 RESID 132 (S): N 111.392 111.392 113.953 -2.561 RESID 132 (S): HA 4.401 4.401 4.488 -0.087 RESID 132 (S): C 172.693 172.693 173.248 -0.555 RESID 132 (S): CA 55.450 55.450 57.485 -2.035 RESID 132 (S): CB 66.854 66.854 65.710 1.144 RESID 132 (S): H 7.189 7.189 7.532 -0.343 RESID 133 (A): N 121.359 121.359 123.631 -2.272 RESID 133 (A): HA 4.435 4.435 4.246 0.189 RESID 133 (A): C 177.717 177.717 176.134 1.583 RESID 133 (A): CA 53.160 53.160 52.900 0.260 RESID 133 (A): CB 18.578 18.578 19.191 -0.613 RESID 133 (A): H 6.930 6.930 8.490 -1.560 RESID 134 (W): N 114.958 114.958 115.347 -0.389 RESID 134 (W): HA 5.855 5.855 5.523 0.332 RESID 134 (W): C 177.146 177.146 175.630 1.516 RESID 134 (W): CA 58.416 58.416 55.755 2.661 RESID 134 (W): CB 32.868 32.868 33.605 -0.737 RESID 134 (W): H 7.872 7.872 7.620 0.252 RESID 135 (T): N 121.820 121.820 110.341 11.479 RESID 135 (T): HA 5.278 5.278 5.414 -0.136 RESID 135 (T): C 173.684 173.684 174.318 -0.634 RESID 135 (T): CA 62.154 62.154 60.409 1.745 RESID 135 (T): CB 69.761 69.761 72.230 -2.469 RESID 135 (T): H 8.979 8.979 9.500 -0.521 RESID 136 (I): N 128.878 128.878 125.634 3.244 RESID 136 (I): HA 4.946 4.946 4.960 -0.014 RESID 136 (I): C 175.262 175.262 175.918 -0.656 RESID 136 (I): CA 59.626 59.626 59.087 0.538 RESID 136 (I): CB 39.775 39.775 36.987 2.788 RESID 136 (I): H 9.521 9.521 8.385 1.136 RESID 137 (L): N 126.554 126.554 129.123 -2.569 RESID 137 (L): HA 4.786 4.786 4.471 0.315 RESID 137 (L): C 173.786 173.786 175.856 -2.070 RESID 137 (L): CA 52.498 52.498 53.576 -1.078 RESID 137 (L): CB 41.216 41.216 41.480 -0.264 RESID 137 (L): H 8.539 8.539 8.079 0.460 RESID 138 (L): N 126.236 126.236 125.458 0.778 RESID 138 (L): HA 4.312 4.312 3.937 0.375 RESID 138 (L): C 173.751 173.751 175.162 -1.411 RESID 138 (L): CA 54.761 54.761 54.553 0.208 RESID 138 (L): CB 41.669 41.669 41.148 0.521 RESID 138 (L): H 7.954 7.954 7.882 0.072 RESID 139 (L): N 126.937 126.937 129.293 -2.356 RESID 139 (L): HA 3.632 3.632 4.136 -0.504 RESID 139 (L): C 173.927 173.927 176.257 -2.330 RESID 139 (L): CA 56.748 56.748 55.172 1.576 RESID 139 (L): CB 40.962 40.962 41.455 -0.493 RESID 139 (L): H 8.737 8.737 7.711 1.026 RESID 140 (T): N 116.658 116.658 116.269 0.389 RESID 140 (T): HA 4.846 4.846 4.898 -0.052 RESID 140 (T): C 175.516 175.516 174.663 0.853 RESID 140 (T): CA 59.850 59.850 60.279 -0.429 RESID 140 (T): CB 73.512 73.512 72.188 1.324 RESID 140 (T): H 7.223 7.223 8.012 -0.789 RESID 141 (E): N 120.916 120.916 122.834 -1.918 RESID 141 (E): HA 4.151 4.151 3.882 0.269 RESID 141 (E): C 179.685 179.685 178.104 1.581 RESID 141 (E): CA 60.026 60.026 60.730 -0.703 RESID 141 (E): CB 28.761 28.761 29.441 -0.680 RESID 141 (E): H 9.694 9.694 9.211 0.483 RESID 142 (N): N 118.393 118.393 116.641 1.752 RESID 142 (N): HA 4.463 4.463 4.602 -0.139 RESID 142 (N): C 176.654 176.654 176.695 -0.041 RESID 142 (N): CA 56.306 56.306 55.152 1.154 RESID 142 (N): CB 37.416 37.416 37.948 -0.532 RESID 142 (N): H 8.390 8.390 8.381 0.009 RESID 143 (F): N 116.911 116.911 122.399 -5.488 RESID 143 (F): HA 4.300 4.300 4.247 0.053 RESID 143 (F): C 177.764 177.764 177.041 0.723 RESID 143 (F): CA 61.410 61.410 60.299 1.111 RESID 143 (F): CB 39.996 39.996 39.086 0.910 RESID 143 (F): H 7.857 7.857 8.199 -0.342 RESID 144 (L): N 120.359 120.359 121.366 -1.007 RESID 144 (L): HA 4.113 4.113 4.075 0.038 RESID 144 (L): C 177.076 177.076 178.191 -1.115 RESID 144 (L): CA 57.663 57.663 58.513 -0.850 RESID 144 (L): CB 42.413 42.413 41.292 1.121 RESID 144 (L): H 8.054 8.054 8.747 -0.693 RESID 145 (R): N 116.602 116.602 116.906 -0.304 RESID 145 (R): HA 4.091 4.091 4.198 -0.107 RESID 145 (R): C 177.311 177.311 178.702 -1.391 RESID 145 (R): CA 58.679 58.679 58.134 0.545 RESID 145 (R): CB 31.253 31.253 29.069 2.184 RESID 145 (R): H 7.801 7.801 7.977 -0.176 RESID 146 (D): N 113.741 113.741 120.331 -6.590 RESID 146 (D): HA 4.869 4.869 4.427 0.442 RESID 146 (D): C 177.071 177.071 177.800 -0.729 RESID 146 (D): CA 55.630 55.630 57.204 -1.574 RESID 146 (D): CB 42.599 42.599 40.946 1.653 RESID 146 (D): H 8.356 8.356 8.512 -0.156 RESID 147 (T): N 116.904 116.904 112.047 4.857 RESID 147 (T): HA 4.337 4.337 4.058 0.279 RESID 147 (T): C 176.428 176.428 176.023 0.405 RESID 147 (T): CA 65.465 65.465 65.338 0.127 RESID 147 (T): CB 68.835 68.835 68.883 -0.048 RESID 147 (T): H 7.740 7.740 7.844 -0.104 RESID 148 (W): N 120.338 120.338 123.509 -3.171 RESID 148 (W): HA 3.825 3.825 3.717 0.108 RESID 148 (W): C 176.661 176.661 177.632 -0.971 RESID 148 (W): CA 58.972 58.972 60.240 -1.268 RESID 148 (W): CB 30.748 30.748 29.312 1.435 RESID 148 (W): H 8.245 8.245 8.519 -0.274 RESID 149 (C): N 111.177 111.177 117.725 -6.548 RESID 149 (C): HA 4.127 4.127 4.114 0.013 RESID 149 (C): C 174.065 174.065 176.499 -2.434 RESID 149 (C): CA 58.482 58.482 61.142 -2.660 RESID 149 (C): CB 26.987 26.987 27.705 -0.718 RESID 149 (C): H 7.045 7.045 7.473 -0.428 RESID 150 (N): N 118.034 118.034 118.646 -0.612 RESID 150 (N): HA 5.218 5.218 4.594 0.624 RESID 150 (N): C 175.839 175.839 177.525 -1.686 RESID 150 (N): CA 53.355 53.355 56.131 -2.776 RESID 150 (N): CB 40.393 40.393 38.344 2.049 RESID 150 (N): H 7.589 7.589 7.598 -0.009 RESID 151 (F): N 122.427 122.427 119.354 3.073 RESID 151 (F): HA 3.886 3.886 4.824 -0.938 RESID 151 (F): CA 61.683 61.683 58.740 2.943 RESID 151 (F): CB 37.439 37.439 38.535 -1.096 RESID 151 (F): H 7.857 7.857 8.591 -0.734 RESID 152 (Q): N 109.068 109.068 119.239 -10.171 RESID 152 (Q): HA 3.904 3.904 3.866 0.038 RESID 152 (Q): C 175.732 175.732 177.608 -1.876 RESID 152 (Q): CA 57.067 57.067 58.494 -1.427 RESID 152 (Q): CB 27.431 27.431 28.602 -1.171 RESID 152 (Q): H 7.641 7.641 7.698 -0.057 RESID 153 (F): N 117.576 117.576 116.450 1.126 RESID 153 (F): HA 4.410 4.410 4.415 -0.005 RESID 153 (F): C 174.659 174.659 174.958 -0.299 RESID 153 (F): CA 57.631 57.631 58.908 -1.277 RESID 153 (F): CB 38.362 38.362 40.617 -2.255 RESID 153 (F): H 6.917 6.917 7.627 -0.710 RESID 154 (Y): N 120.952 120.952 119.633 1.319 RESID 154 (Y): HA 4.734 4.734 4.768 -0.034 RESID 154 (Y): C 175.226 175.226 174.937 0.289 RESID 154 (Y): CA 58.430 58.430 56.411 2.019 RESID 154 (Y): CB 38.287 38.287 39.686 -1.399 RESID 154 (Y): H 7.742 7.742 7.839 -0.097 RESID 155 (T): N 119.999 119.999 122.345 -2.346 RESID 155 (T): HA 3.791 3.791 3.992 -0.201 RESID 155 (T): C 176.811 176.811 175.398 1.413 RESID 155 (T): CA 66.374 66.374 62.882 3.492 RESID 155 (T): CB 69.285 69.285 68.378 0.907 RESID 155 (T): H 8.908 8.908 8.440 0.468 RESID 156 (S): N 119.594 119.594 117.946 1.648 RESID 156 (S): HA 4.382 4.382 3.842 0.540 RESID 156 (S): C 176.859 176.859 176.112 0.747 RESID 156 (S): CA 62.313 62.313 61.185 1.128 RESID 156 (S): CB 62.501 62.501 61.856 0.645 RESID 156 (S): H 9.186 9.186 7.565 1.621 RESID 157 (L): N 122.924 122.924 121.634 1.290 RESID 157 (L): HA 3.933 3.933 4.016 -0.083 RESID 157 (L): C 178.537 178.537 178.716 -0.179 RESID 157 (L): CA 58.194 58.194 57.499 0.695 RESID 157 (L): CB 41.231 41.231 41.337 -0.106 RESID 157 (L): H 7.734 7.734 7.206 0.528 RESID 158 (M): N 116.451 116.451 117.189 -0.738 RESID 158 (M): HA 4.510 4.510 3.925 0.585 RESID 158 (M): C 179.292 179.292 177.908 1.384 RESID 158 (M): CA 56.193 56.193 57.812 -1.619 RESID 158 (M): H 8.366 8.366 7.863 0.503 RESID 159 (N): N 118.316 118.316 115.667 2.649 RESID 159 (N): HA 4.569 4.569 4.585 -0.016 RESID 159 (N): C 177.766 177.766 176.787 0.979 RESID 159 (N): CA 56.009 56.009 55.199 0.810 RESID 159 (N): CB 36.843 36.843 38.807 -1.964 RESID 159 (N): H 8.534 8.534 7.785 0.749 RESID 160 (S): N 115.660 115.660 116.213 -0.553 RESID 160 (S): HA 4.580 4.580 4.317 0.263 RESID 160 (S): C 180.435 180.435 176.442 3.993 RESID 160 (S): CA 61.615 61.615 60.839 0.776 RESID 160 (S): CB 62.656 62.656 63.550 -0.894 RESID 160 (S): H 8.154 8.154 8.101 0.053 RESID 161 (V): N 125.026 125.026 121.316 3.710 RESID 161 (V): HA 3.579 3.579 3.821 -0.242 RESID 161 (V): C 176.113 176.113 175.960 0.153 RESID 161 (V): CA 67.327 67.327 65.321 2.006 RESID 161 (V): CB 31.640 31.640 30.868 0.772 RESID 161 (V): H 8.861 8.861 8.406 0.455 RESID 162 (N): N 114.341 114.341 116.171 -1.830 RESID 162 (N): HA 4.817 4.817 4.529 0.288 RESID 162 (N): C 174.019 174.019 175.744 -1.725 RESID 162 (N): CA 53.401 53.401 54.089 -0.688 RESID 162 (N): CB 38.448 38.448 38.820 -0.372 RESID 162 (N): H 8.116 8.116 7.332 0.784 RESID 163 (R): N 115.305 115.305 115.921 -0.616 RESID 163 (R): HA 4.288 4.288 4.068 0.220 RESID 163 (R): C 176.343 176.343 174.975 1.368 RESID 163 (R): CA 57.698 57.698 56.764 0.934 RESID 163 (R): CB 27.739 27.739 26.640 1.099 RESID 163 (R): H 8.291 8.291 8.245 0.046 RESID 164 (Q): N 114.381 114.381 116.786 -2.405 RESID 164 (Q): HA 4.614 4.614 4.015 0.599 RESID 164 (Q): C 175.660 175.660 176.962 -1.302 RESID 164 (Q): CA 54.464 54.464 55.901 -1.437 RESID 164 (Q): CB 30.278 30.278 29.161 1.117 RESID 164 (Q): H 8.823 8.823 8.025 0.798 RESID 165 (H): N 123.565 123.565 117.430 6.135 RESID 165 (H): HA 4.237 4.237 4.565 -0.328 RESID 165 (H): C 176.474 176.474 175.482 0.992 RESID 165 (H): CA 57.096 57.096 55.614 1.482 RESID 165 (H): CB 31.549 31.549 29.038 2.511 RESID 165 (H): H 8.008 8.008 8.359 -0.351 RESID 166 (K): N 126.909 126.909 120.070 6.839 RESID 166 (K): HA 4.000 4.000 4.200 -0.200 RESID 166 (K): C 177.153 177.153 177.145 0.008 RESID 166 (K): CA 59.046 59.046 54.013 5.033 RESID 166 (K): CB 33.665 33.665 33.905 -0.240 RESID 166 (K): H 8.320 8.320 7.954 0.366 RESID 167 (Y): N 113.200 113.200 119.290 -6.090 RESID 167 (Y): HA 5.097 5.097 4.523 0.574 RESID 167 (Y): C 172.019 172.019 173.882 -1.863 RESID 167 (Y): CA 57.352 57.352 54.636 2.716 RESID 167 (Y): CB 39.241 39.241 36.244 2.997 RESID 167 (Y): H 9.807 9.807 7.919 1.888 RESID 168 (N): N 125.160 125.160 116.454 8.706 RESID 168 (N): HA 5.260 5.260 5.052 0.208 RESID 168 (N): C 174.604 174.604 173.947 0.657 RESID 168 (N): CA 52.756 52.756 53.119 -0.363 RESID 168 (N): CB 43.056 43.056 41.147 1.909 RESID 168 (N): H 7.910 7.910 7.663 0.247 RESID 169 (S): N 117.630 117.630 118.202 -0.572 RESID 169 (S): HA 4.913 4.913 4.915 -0.002 RESID 169 (S): C 173.136 173.136 173.126 0.010 RESID 169 (S): CA 57.629 57.629 57.692 -0.063 RESID 169 (S): CB 65.921 65.921 65.565 0.356 RESID 169 (S): H 7.778 7.778 8.870 -1.092 RESID 170 (V): N 120.328 120.328 127.778 -7.450 RESID 170 (V): HA 5.092 5.092 4.491 0.601 RESID 170 (V): C 175.461 175.461 175.704 -0.243 RESID 170 (V): CA 60.171 60.171 62.812 -2.641 RESID 170 (V): CB 33.668 33.668 32.083 1.585 RESID 170 (V): H 8.203 8.203 8.371 -0.168 RESID 171 (I): N 123.237 123.237 129.194 -5.957 RESID 171 (I): HA 4.711 4.711 4.643 0.068 RESID 171 (I): C 174.028 174.028 173.649 0.379 RESID 171 (I): CA 56.099 56.099 57.705 -1.606 RESID 171 (I): CB 40.482 40.482 41.664 -1.182 RESID 171 (I): H 9.012 9.012 9.224 -0.212 RESID 172 (P): HA 4.595 4.595 4.837 -0.242 RESID 172 (P): C 174.587 174.587 176.097 -1.510 RESID 172 (P): CA 62.498 62.498 62.228 0.270 RESID 172 (P): CB 32.485 32.485 31.685 0.800 RESID 173 (M): N 123.316 123.316 126.079 -2.763 RESID 173 (M): HA 5.487 5.487 4.693 0.794 RESID 173 (M): C 173.766 173.766 175.158 -1.392 RESID 173 (M): CA 53.912 53.912 55.858 -1.946 RESID 173 (M): CB 36.600 36.600 35.060 1.540 RESID 173 (M): H 9.082 9.082 8.455 0.627 RESID 174 (R): N 127.500 127.500 121.719 5.781 RESID 174 (R): HA 5.000 5.000 4.807 0.193 RESID 174 (R): C 173.940 173.940 173.901 0.039 RESID 174 (R): CA 52.954 52.954 53.145 -0.191 RESID 174 (R): CB 30.546 30.546 30.850 -0.304 RESID 174 (R): H 8.822 8.822 8.354 0.468 RESID 175 (P): HA 4.744 4.744 4.647 0.097 RESID 175 (P): C 175.505 175.505 176.682 -1.177 RESID 175 (P): CA 61.837 61.837 62.122 -0.285 RESID 175 (P): CB 33.332 33.332 32.504 0.828 RESID 176 (L): N 115.861 115.861 119.397 -3.536 RESID 176 (L): HA 3.674 3.674 4.496 -0.822 RESID 176 (L): C 177.418 177.418 178.472 -1.054 RESID 176 (L): CA 57.282 57.282 55.960 1.322 RESID 176 (L): CB 43.799 43.799 41.222 2.577 RESID 176 (L): H 8.092 8.092 8.481 -0.389 RESID 177 (N): N 110.979 110.979 116.646 -5.667 RESID 177 (N): HA 4.731 4.731 4.516 0.215 RESID 177 (N): C 173.079 173.079 175.829 -2.750 RESID 177 (N): CA 52.423 52.423 54.077 -1.654 RESID 177 (N): CB 39.418 39.418 38.533 0.885 RESID 177 (N): H 7.181 7.181 8.339 -1.158 RESID 178 (N): N 117.997 117.997 118.682 -0.685 RESID 178 (N): HA 4.367 4.367 4.983 -0.616 RESID 178 (N): CA 53.426 53.426 50.212 3.214 RESID 178 (N): CB 38.787 38.787 40.030 -1.243 RESID 178 (N): H 9.052 9.052 8.006 1.046 RESID 179 (P): HA 4.430 4.430 4.394 0.036 RESID 179 (P): C 177.073 177.073 175.307 1.766 RESID 179 (P): CA 62.810 62.810 62.549 0.261 RESID 179 (P): CB 31.286 31.286 32.005 -0.719 RESID 180 (L): N 123.894 123.894 126.118 -2.224 RESID 180 (L): HA 4.309 4.309 4.759 -0.450 RESID 180 (L): C 174.352 174.352 174.646 -0.294 RESID 180 (L): CA 51.976 51.976 51.563 0.413 RESID 180 (L): CB 43.561 43.561 44.281 -0.720 RESID 180 (L): H 7.873 7.873 8.307 -0.434 RESID 181 (P): HA 4.406 4.406 4.718 -0.312 RESID 181 (P): C 178.584 178.584 177.470 1.114 RESID 181 (P): CA 63.248 63.248 62.138 1.110 RESID 181 (P): CB 32.570 32.570 32.665 -0.095 RESID 182 (R): N 126.222 126.222 121.294 4.928 RESID 182 (R): HA 3.709 3.709 3.900 -0.191 RESID 182 (R): C 179.685 179.685 177.342 2.343 RESID 182 (R): CA 60.639 60.639 59.002 1.637 RESID 182 (R): CB 29.946 29.946 29.309 0.637 RESID 182 (R): H 9.236 9.236 8.635 0.601 RESID 183 (E): N 117.101 117.101 116.901 0.200 RESID 183 (E): HA 4.152 4.152 4.038 0.114 RESID 183 (E): C 176.838 176.838 177.219 -0.381 RESID 183 (E): CA 58.799 58.799 58.610 0.189 RESID 183 (E): CB 28.263 28.263 28.853 -0.590 RESID 183 (E): H 9.859 9.859 8.585 1.274 RESID 184 (R): N 117.188 117.188 117.987 -0.799 RESID 184 (R): HA 4.338 4.338 4.405 -0.067 RESID 184 (R): C 175.299 175.299 176.356 -1.057 RESID 184 (R): CA 55.164 55.164 55.846 -0.682 RESID 184 (R): CB 30.712 30.712 31.067 -0.355 RESID 184 (R): H 7.453 7.453 7.970 -0.517 RESID 185 (T): N 118.284 118.284 116.875 1.409 RESID 185 (T): HA 3.847 3.847 4.356 -0.509 RESID 185 (T): C 172.217 172.217 172.437 -0.220 RESID 185 (T): CA 62.037 62.037 60.478 1.559 RESID 185 (T): CB 69.518 69.518 69.377 0.140 RESID 185 (T): H 7.395 7.395 7.128 0.267 RESID 186 (P): HA 4.127 4.127 4.253 -0.126 RESID 186 (P): CA 62.876 62.876 61.542 1.334 RESID 186 (P): CB 32.646 32.646 31.488 1.158 RESID 187 (F): N 125.626 125.626 117.051 8.575 RESID 187 (F): HA 4.051 4.051 4.318 -0.267 RESID 187 (F): C 178.110 178.110 175.791 2.319 RESID 187 (F): CA 62.064 62.064 60.063 2.001 RESID 187 (F): CB 38.873 38.873 37.639 1.234 RESID 187 (F): H 8.787 8.787 8.168 0.619 RESID 188 (A): N 118.568 118.568 122.657 -4.089 RESID 188 (A): HA 4.076 4.076 4.434 -0.358 RESID 188 (A): C 178.312 178.312 179.645 -1.333 RESID 188 (A): CA 54.355 54.355 54.022 0.334 RESID 188 (A): CB 18.958 18.958 19.001 -0.043 RESID 188 (A): H 9.102 9.102 7.734 1.368 RESID 189 (L): N 109.912 109.912 120.742 -10.830 RESID 189 (L): HA 4.397 4.397 3.988 0.409 RESID 189 (L): C 177.467 177.467 178.769 -1.302 RESID 189 (L): CA 53.435 53.435 57.460 -4.025 RESID 189 (L): CB 41.928 41.928 41.621 0.307 RESID 189 (L): H 7.448 7.448 7.909 -0.461 RESID 190 (Q): N 118.822 118.822 117.415 1.407 RESID 190 (Q): HA 4.063 4.063 4.126 -0.063 RESID 190 (Q): C 176.574 176.574 176.595 -0.021 RESID 190 (Q): CA 57.898 57.898 58.164 -0.266 RESID 190 (Q): CB 28.201 28.201 28.647 -0.446 RESID 190 (Q): H 7.589 7.589 8.516 -0.927 RESID 191 (T): N 107.881 107.881 110.827 -2.946 RESID 191 (T): HA 4.267 4.267 4.564 -0.297 RESID 191 (T): C 173.935 173.935 174.254 -0.319 RESID 191 (T): CA 61.435 61.435 61.842 -0.407 RESID 191 (T): CB 68.910 68.910 70.242 -1.332 RESID 191 (T): H 7.378 7.378 7.572 -0.194 RESID 192 (I): N 120.903 120.903 121.956 -1.053 RESID 192 (I): HA 4.156 4.156 4.381 -0.225 RESID 192 (I): C 175.244 175.244 175.007 0.237 RESID 192 (I): CA 60.808 60.808 60.049 0.759 RESID 192 (I): CB 39.705 39.705 41.960 -2.255 RESID 192 (I): H 7.247 7.247 7.823 -0.576 RESID 193 (N): N 123.645 123.645 122.842 0.803 RESID 193 (N): HA 4.434 4.434 4.527 -0.093 RESID 193 (N): C 173.775 173.775 174.595 -0.820 RESID 193 (N): CA 54.222 54.222 53.220 1.002 RESID 193 (N): CB 38.172 38.172 36.813 1.359 RESID 193 (N): H 8.491 8.491 8.628 -0.137 RESID 194 (A): N 123.573 123.573 124.205 -0.632 RESID 194 (A): HA 4.610 4.610 4.291 0.319 RESID 194 (A): C 177.967 177.967 176.133 1.834 RESID 194 (A): CA 50.876 50.876 51.640 -0.764 RESID 194 (A): CB 20.142 20.142 20.255 -0.113 RESID 194 (A): H 8.028 8.028 8.316 -0.288 RESID 195 (L): N 120.688 120.688 120.427 0.261 RESID 195 (L): HA 4.538 4.538 4.667 -0.129 RESID 195 (L): C 175.857 175.857 175.398 0.459 RESID 195 (L): CA 53.843 53.843 53.645 0.198 RESID 195 (L): CB 44.325 44.325 44.715 -0.390 RESID 195 (L): H 8.592 8.592 8.228 0.364 RESID 196 (E): N 125.671 125.671 120.549 5.122 RESID 196 (E): HA 4.751 4.751 4.630 0.121 RESID 196 (E): C 175.517 175.517 175.580 -0.063 RESID 196 (E): CA 54.873 54.873 55.657 -0.784 RESID 196 (E): CB 30.224 30.224 33.484 -3.260 RESID 196 (E): H 9.179 9.179 8.567 0.612 RESID 197 (E): N 126.907 126.907 122.984 3.923 RESID 197 (E): HA 2.522 2.522 4.043 -1.521 RESID 197 (E): C 175.709 175.709 177.035 -1.326 RESID 197 (E): CA 58.585 58.585 57.238 1.347 RESID 197 (E): CB 30.408 30.408 30.568 -0.160 RESID 197 (E): H 7.843 7.843 8.614 -0.771 RESID 198 (E): N 113.112 113.112 117.992 -4.880 RESID 198 (E): HA 3.993 3.993 4.265 -0.272 RESID 198 (E): C 176.498 176.498 176.095 0.403 RESID 198 (E): CA 56.136 56.136 56.639 -0.503 RESID 198 (E): CB 29.577 29.577 29.738 -0.161 RESID 198 (E): H 8.501 8.501 8.230 0.271 RESID 199 (S): N 114.023 114.023 114.802 -0.779 RESID 199 (S): HA 4.401 4.401 4.514 -0.113 RESID 199 (S): C 177.207 177.207 175.680 1.527 RESID 199 (S): CA 57.608 57.608 57.556 0.052 RESID 199 (S): CB 64.481 64.481 64.423 0.058 RESID 199 (S): H 7.582 7.582 7.793 -0.211 RESID 200 (R): HA 4.259 4.259 4.195 0.064 RESID 200 (R): C 177.821 177.821 176.952 0.869 RESID 200 (R): CA 58.348 58.348 57.663 0.684 RESID 200 (R): CB 29.678 29.678 30.131 -0.453 RESID 201 (G): N 105.077 105.077 105.815 -0.738 RESID 201 (G): C 174.646 174.646 174.647 -0.001 RESID 201 (G): CA 44.950 44.950 44.142 0.808 RESID 201 (G): H 8.590 8.590 7.620 0.970 RESID 202 (F): N 122.148 122.148 123.976 -1.828 RESID 202 (F): HA 4.500 4.500 4.666 -0.166 RESID 202 (F): C 172.781 172.781 174.342 -1.561 RESID 202 (F): CA 62.397 62.397 60.101 2.296 RESID 202 (F): CB 36.737 36.737 37.145 -0.409 RESID 202 (F): H 7.728 7.728 8.487 -0.759 RESID 203 (P): HA 3.841 3.841 3.387 0.454 RESID 203 (P): C 178.972 178.972 178.537 0.435 RESID 203 (P): CA 66.509 66.509 65.131 1.378 RESID 203 (P): CB 30.921 30.921 30.511 0.410 RESID 204 (T): N 111.604 111.604 114.983 -3.379 RESID 204 (T): HA 4.007 4.007 3.785 0.222 RESID 204 (T): C 176.296 176.296 176.441 -0.145 RESID 204 (T): CA 65.322 65.322 67.607 -2.285 RESID 204 (T): CB 68.767 68.767 68.356 0.411 RESID 204 (T): H 7.187 7.187 8.006 -0.819 RESID 205 (Q): N 122.378 122.378 119.829 2.549 RESID 205 (Q): HA 3.872 3.872 3.884 -0.012 RESID 205 (Q): C 178.210 178.210 178.110 0.100 RESID 205 (Q): CA 58.788 58.788 58.951 -0.163 RESID 205 (Q): CB 28.369 28.369 28.529 -0.160 RESID 205 (Q): H 7.980 7.980 8.094 -0.114 RESID 206 (V): N 118.057 118.057 119.243 -1.186 RESID 206 (V): HA 3.007 3.007 2.876 0.131 RESID 206 (V): C 177.447 177.447 178.106 -0.659 RESID 206 (V): CA 66.858 66.858 64.990 1.868 RESID 206 (V): CB 31.341 31.341 30.228 1.113 RESID 206 (V): H 7.762 7.762 7.483 0.279 RESID 207 (E): N 116.714 116.714 119.199 -2.485 RESID 207 (E): HA 3.834 3.834 3.791 0.043 RESID 207 (E): C 178.298 178.298 177.510 0.788 RESID 207 (E): CA 58.871 58.871 58.874 -0.003 RESID 207 (E): CB 29.666 29.666 29.549 0.117 RESID 207 (E): H 7.250 7.250 7.804 -0.554 RESID 208 (R): N 115.850 115.850 117.980 -2.130 RESID 208 (R): HA 3.965 3.965 3.962 0.003 RESID 208 (R): C 178.192 178.192 178.975 -0.783 RESID 208 (R): CA 58.301 58.301 58.551 -0.250 RESID 208 (R): CB 30.529 30.529 30.400 0.129 RESID 208 (R): H 7.682 7.682 7.706 -0.024 RESID 209 (I): N 117.625 117.625 118.559 -0.934 RESID 209 (I): HA 3.590 3.590 3.467 0.123 RESID 209 (I): C 177.825 177.825 176.721 1.104 RESID 209 (I): CA 63.884 63.884 64.086 -0.202 RESID 209 (I): CB 38.937 38.937 37.426 1.511 RESID 209 (I): H 7.666 7.666 7.925 -0.259 RESID 210 (F): N 117.262 117.262 116.803 0.459 RESID 210 (F): HA 3.326 3.326 3.082 0.244 RESID 210 (F): C 176.470 176.470 173.756 2.714 RESID 210 (F): CA 57.305 57.305 54.649 2.656 RESID 210 (F): CB 36.280 36.280 35.503 0.777 RESID 210 (F): H 7.261 7.261 6.513 0.748 RESID 211 (Q): N 121.574 121.574 120.108 1.466 RESID 211 (Q): HA 4.387 4.387 4.633 -0.246 RESID 211 (Q): C 177.577 177.577 175.956 1.621 RESID 211 (Q): CA 55.401 55.401 54.202 1.199 RESID 211 (Q): CB 30.834 30.834 31.873 -1.039 RESID 211 (Q): H 7.556 7.556 7.436 0.120 RESID 212 (E): N 128.757 128.757 125.131 3.626 RESID 212 (E): HA 4.370 4.370 4.167 0.203 RESID 212 (E): C 178.432 178.432 178.145 0.287 RESID 212 (E): CA 59.697 59.697 60.657 -0.960 RESID 212 (E): CB 29.498 29.498 29.345 0.153 RESID 212 (E): H 9.446 9.446 9.155 0.291 RESID 213 (S): N 112.711 112.711 113.383 -0.672 RESID 213 (S): HA 4.218 4.218 4.260 -0.042 RESID 213 (S): C 177.218 177.218 176.676 0.542 RESID 213 (S): CA 61.335 61.335 61.346 -0.012 RESID 213 (S): CB 61.683 61.683 62.813 -1.130 RESID 213 (S): H 9.131 9.131 8.725 0.406 RESID 214 (V): N 124.019 124.019 120.860 3.159 RESID 214 (V): HA 3.996 3.996 4.091 -0.095 RESID 214 (V): C 177.443 177.443 177.146 0.297 RESID 214 (V): CA 65.703 65.703 64.781 0.922 RESID 214 (V): CB 32.043 32.043 32.688 -0.645 RESID 214 (V): H 6.995 6.995 8.248 -1.253 RESID 215 (Y): N 120.541 120.541 122.298 -1.757 RESID 215 (Y): HA 3.784 3.784 4.197 -0.413 RESID 215 (Y): C 176.586 176.586 177.200 -0.614 RESID 215 (Y): CA 62.223 62.223 59.212 3.011 RESID 215 (Y): CB 37.549 37.549 38.062 -0.513 RESID 215 (Y): H 8.264 8.264 8.733 -0.469 RESID 216 (K): N 116.192 116.192 118.673 -2.481 RESID 216 (K): HA 3.807 3.807 3.854 -0.047 RESID 216 (K): C 179.735 179.735 178.773 0.962 RESID 216 (K): CA 59.393 59.393 59.871 -0.478 RESID 216 (K): CB 32.062 32.062 31.571 0.491 RESID 216 (K): H 8.624 8.624 8.599 0.025 RESID 217 (T): N 117.779 117.779 116.804 0.975 RESID 217 (T): HA 3.982 3.982 3.916 0.066 RESID 217 (T): C 176.848 176.848 177.087 -0.239 RESID 217 (T): CA 66.991 66.991 66.189 0.802 RESID 217 (T): CB 68.827 68.827 68.230 0.598 RESID 217 (T): H 7.903 7.903 7.924 -0.021 RESID 218 (Q): N 121.033 121.033 119.810 1.223 RESID 218 (Q): HA 4.433 4.433 3.948 0.485 RESID 218 (Q): C 177.595 177.595 178.336 -0.741 RESID 218 (Q): CA 58.005 58.005 58.962 -0.957 RESID 218 (Q): H 8.594 8.594 7.817 0.777 RESID 219 (Q): N 120.078 120.078 119.263 0.815 RESID 219 (Q): HA 2.580 2.580 3.855 -1.275 RESID 219 (Q): C 177.808 177.808 178.366 -0.558 RESID 219 (Q): CA 58.582 58.582 58.768 -0.186 RESID 219 (Q): CB 28.480 28.480 27.602 0.878 RESID 219 (Q): H 8.707 8.707 8.120 0.587 RESID 220 (T): N 115.867 115.867 116.443 -0.576 RESID 220 (T): HA 3.797 3.797 4.074 -0.277 RESID 220 (T): C 175.779 175.779 176.901 -1.122 RESID 220 (T): CA 66.862 66.862 67.589 -0.727 RESID 220 (T): CB 68.842 68.842 68.799 0.043 RESID 220 (T): H 7.714 7.714 8.174 -0.460 RESID 221 (I): N 122.715 122.715 121.169 1.546 RESID 221 (I): HA 3.736 3.736 3.764 -0.028 RESID 221 (I): C 179.258 179.258 177.655 1.603 RESID 221 (I): CA 64.899 64.899 65.094 -0.194 RESID 221 (I): CB 38.134 38.134 37.500 0.634 RESID 221 (I): H 7.260 7.260 8.337 -1.077 RESID 222 (W): N 124.800 124.800 122.589 2.211 RESID 222 (W): HA 3.177 3.177 4.260 -1.083 RESID 222 (W): C 177.809 177.809 177.475 0.334 RESID 222 (W): CA 61.153 61.153 61.854 -0.701 RESID 222 (W): CB 26.892 26.892 29.695 -2.803 RESID 222 (W): H 8.346 8.346 8.056 0.290 RESID 223 (K): N 119.636 119.636 119.557 0.079 RESID 223 (K): HA 2.986 2.986 3.399 -0.413 RESID 223 (K): C 178.715 178.715 178.924 -0.209 RESID 223 (K): CA 59.402 59.402 59.395 0.007 RESID 223 (K): CB 32.206 32.206 31.686 0.520 RESID 223 (K): H 8.452 8.452 8.145 0.307 RESID 224 (E): N 117.296 117.296 118.790 -1.494 RESID 224 (E): HA 4.000 4.000 4.038 -0.038 RESID 224 (E): C 178.927 178.927 179.113 -0.186 RESID 224 (E): CA 58.614 58.614 59.228 -0.614 RESID 224 (E): CB 29.631 29.631 29.110 0.520 RESID 224 (E): H 7.671 7.671 8.529 -0.858 RESID 225 (T): N 112.447 112.447 114.821 -2.374 RESID 225 (T): HA 4.154 4.154 4.029 0.125 RESID 225 (T): C 176.056 176.056 176.300 -0.244 RESID 225 (T): CA 64.515 64.515 64.561 -0.046 RESID 225 (T): CB 69.687 69.687 68.450 1.237 RESID 225 (T): H 7.949 7.949 7.949 0.000 RESID 226 (R): N 120.816 120.816 120.953 -0.137 RESID 226 (R): HA 4.017 4.017 3.799 0.218 RESID 226 (R): C 177.150 177.150 178.323 -1.173 RESID 226 (R): CA 56.576 56.576 58.629 -2.053 RESID 226 (R): CB 29.396 29.396 29.385 0.011 RESID 226 (R): H 7.706 7.706 7.418 0.288 RESID 227 (N): N 117.114 117.114 117.936 -0.822 RESID 227 (N): HA 4.503 4.503 4.516 -0.013 RESID 227 (N): C 175.792 175.792 177.427 -1.635 RESID 227 (N): CA 54.251 54.251 55.834 -1.583 RESID 227 (N): CB 38.374 38.374 38.624 -0.250 RESID 227 (N): H 7.918 7.918 7.752 0.166 RESID 228 (M): N 118.843 118.843 118.720 0.123 RESID 228 (M): HA 4.364 4.364 4.089 0.275 RESID 228 (M): C 176.832 176.832 178.355 -1.523 RESID 228 (M): CA 56.543 56.543 59.332 -2.789 RESID 228 (M): CB 32.819 32.819 32.614 0.205 RESID 228 (M): H 7.867 7.867 7.358 0.509 RESID 229 (V): N 119.761 119.761 116.829 2.932 RESID 229 (V): HA 3.970 3.970 3.998 -0.028 RESID 229 (V): C 176.577 176.577 178.181 -1.604 RESID 229 (V): CA 63.330 63.330 65.854 -2.524 RESID 229 (V): CB 32.487 32.487 31.055 1.431 RESID 229 (V): H 7.869 7.869 7.778 0.091 RESID 230 (Q): N 122.017 122.017 118.737 3.280 RESID 230 (Q): HA 4.254 4.254 4.177 0.077 RESID 230 (Q): CA 56.242 56.242 57.097 -0.855 RESID 230 (Q): CB 29.082 29.082 28.681 0.401 RESID 230 (Q): H 8.268 8.268 7.683 0.585 RESID 231 (R): HA 4.303 4.303 4.355 -0.052 RESID 231 (R): C 176.603 176.603 177.204 -0.601 RESID 231 (R): CA 56.628 56.628 57.627 -0.999 RESID 232 (Q): N 118.383 118.383 116.646 1.737 RESID 232 (Q): HA 4.229 4.229 4.500 -0.271 RESID 232 (Q): C 175.761 175.761 174.540 1.221 RESID 232 (Q): CA 56.467 56.467 55.831 0.636 RESID 232 (Q): CB 28.828 28.828 30.051 -1.223 RESID 232 (Q): H 8.440 8.440 8.013 0.427 RESID 233 (F): N 120.873 120.873 118.904 1.969 RESID 233 (F): HA 4.622 4.622 4.540 0.082 RESID 233 (F): C 174.973 174.973 174.246 0.727 RESID 233 (F): CA 57.700 57.700 58.059 -0.359 RESID 233 (F): CB 39.624 39.624 40.614 -0.990 RESID 233 (F): H 8.246 8.246 7.598 0.648 RESID 234 (I): N 123.474 123.474 121.323 2.151 RESID 234 (I): HA 4.104 4.104 3.964 0.140 RESID 234 (I): C 174.487 174.487 176.130 -1.643 RESID 234 (I): CA 60.915 60.915 62.173 -1.258 RESID 234 (I): CB 38.948 38.948 39.110 -0.162 RESID 234 (I): H 7.993 7.993 7.735 0.258 N HA C CA CB H RESID 72 (L): 1.357 -0.175 1.111 -0.305 0.143 -0.011 RESID 73 (G): 3.858 ----- 1.136 -0.116 ----- 0.694 RESID 74 (S): -0.679 -0.264 1.083 1.037 -2.607 0.348 RESID 75 (E): -0.219 -0.029 0.190 0.218 -0.341 0.004 RESID 76 (E): 0.098 -0.246 0.344 0.535 -0.439 -0.184 RESID 77 (V): 1.517 -0.047 -0.074 -0.722 0.398 0.007 RESID 78 (F): 4.884 -0.374 0.293 -1.887 -0.865 0.016 RESID 79 (L): 9.415 -0.009 0.521 -1.334 -0.354 0.096 RESID 80 (K): -0.599 -0.053 0.317 4.447 -2.891 -0.054 RESID 81 (F): -10.300 1.515 -0.030 -2.046 2.405 -0.857 RESID 82 (V): ----- 0.701 2.795 1.417 1.689 0.010 RESID 83 (I): 0.569 0.671 0.205 0.905 0.396 1.219 RESID 84 (L): 2.578 0.449 -0.111 -0.216 1.082 1.721 RESID 85 (H): ----- 0.619 -0.343 -1.935 2.066 0.832 RESID 86 (A): 1.288 -0.260 3.731 0.996 -2.496 0.993 RESID 87 (E): 7.222 0.254 2.068 2.126 0.216 1.106 RESID 88 (D): -1.900 0.229 -1.283 0.215 -0.084 0.739 RESID 89 (D): -1.927 0.401 -0.032 0.320 0.890 -0.539 RESID 90 (T): 2.724 -0.265 -1.375 2.152 0.362 0.291 RESID 91 (D): 0.312 -0.028 0.883 0.449 -0.886 -0.078 RESID 92 (E): 3.134 0.617 -0.319 -1.402 0.642 -0.459 RESID 93 (A): -0.493 -0.283 -0.700 0.600 -0.450 0.670 RESID 94 (L): -0.870 0.005 -0.034 0.135 0.151 0.853 RESID 95 (R): 1.368 0.045 1.367 1.293 -0.080 -0.569 RESID 96 (V): 1.229 -0.226 -0.665 -0.223 -0.586 0.482 RESID 97 (Q): 2.133 -0.242 -0.466 1.104 -0.044 0.284 RESID 98 (N): -1.932 -0.073 -0.843 0.427 -1.233 0.132 RESID 99 (L): 2.830 0.204 0.829 0.821 0.896 0.453 RESID 100 (L): -2.549 -0.172 0.540 0.595 -0.877 -0.473 RESID 101 (Q): -0.887 -0.087 2.399 3.169 2.680 0.698 RESID 102 (D): -2.358 -0.050 1.687 1.445 -1.751 0.931 RESID 103 (D): -0.987 0.364 0.756 0.147 -0.789 -0.270 RESID 104 (F): -2.374 -0.037 -0.145 1.464 -0.129 0.002 RESID 105 (G): -1.298 ----- -0.193 2.245 ----- -1.424 RESID 106 (I): 1.440 -0.319 -1.789 0.356 1.459 0.305 RESID 107 (K): -2.070 -0.288 ----- 0.769 2.513 0.317 RESID 108 (P): ----- 0.159 -0.814 -0.306 1.553 ----- RESID 109 (G): 2.336 ----- -1.625 -1.001 ----- -0.225 RESID 110 (I): -9.987 0.152 1.247 0.838 1.113 -0.977 RESID 111 (I): -4.081 0.911 1.142 0.455 -0.926 0.271 RESID 112 (F): 0.782 0.117 1.587 1.260 1.016 1.485 RESID 113 (A): ----- -0.203 ----- 1.039 0.621 1.226 RESID 114 (E): ----- -0.108 -0.187 0.134 -0.555 -0.279 RESID 115 (M): -0.960 0.048 -0.061 1.129 -1.043 0.008 RESID 116 (P): ----- -0.145 1.176 0.712 0.295 ----- RESID 117 (H): ----- -0.163 -0.366 0.134 -3.114 0.371 RESID 118 (G): 0.605 ----- ----- 0.395 ----- -0.245 RESID 119 (R): -2.769 ----- ----- ----- ----- -0.145 RESID 120 (Q): ----- ----- ----- ----- -0.335 0.154 RESID 121 (H): ----- -0.005 ----- -0.435 -0.456 ----- RESID 122 (L): 0.971 -0.275 ----- 1.499 -0.434 0.856 RESID 123 (Q): -1.965 ----- ----- ----- 0.130 -0.281 RESID 124 (N): ----- -0.634 ----- ----- ----- ----- RESID 125 (L): ----- -0.614 -0.122 -1.496 -1.355 ----- RESID 126 (D): -0.863 0.097 1.867 1.009 0.658 -0.965 RESID 127 (D): ----- 0.052 ----- 0.011 -0.356 ----- RESID 128 (A): ----- -0.372 ----- -0.835 -0.434 ----- RESID 129 (V): 3.210 1.118 ----- 0.624 2.176 -0.034 RESID 130 (N): ----- -0.710 ----- ----- 0.562 -0.611 RESID 131 (G): ----- ----- -0.838 -0.003 ----- ----- RESID 132 (S): -2.561 -0.087 -0.555 -2.035 1.144 -0.343 RESID 133 (A): -2.272 0.189 1.583 0.260 -0.613 -1.560 RESID 134 (W): -0.389 0.332 1.516 2.661 -0.737 0.252 RESID 135 (T): 11.479 -0.136 -0.634 1.745 -2.469 -0.521 RESID 136 (I): 3.244 -0.014 -0.656 0.538 2.788 1.136 RESID 137 (L): -2.569 0.315 -2.070 -1.078 -0.264 0.460 RESID 138 (L): 0.778 0.375 -1.411 0.208 0.521 0.072 RESID 139 (L): -2.356 -0.504 -2.330 1.576 -0.493 1.026 RESID 140 (T): 0.389 -0.052 0.853 -0.429 1.324 -0.789 RESID 141 (E): -1.918 0.269 1.581 -0.703 -0.680 0.483 RESID 142 (N): 1.752 -0.139 -0.041 1.154 -0.532 0.009 RESID 143 (F): -5.488 0.053 0.723 1.111 0.910 -0.342 RESID 144 (L): -1.007 0.038 -1.115 -0.850 1.121 -0.693 RESID 145 (R): -0.304 -0.107 -1.391 0.545 2.184 -0.176 RESID 146 (D): -6.590 0.442 -0.729 -1.574 1.653 -0.156 RESID 147 (T): 4.857 0.279 0.405 0.127 -0.048 -0.104 RESID 148 (W): -3.171 0.108 -0.971 -1.268 1.435 -0.274 RESID 149 (C): -6.548 0.013 -2.434 -2.660 -0.718 -0.428 RESID 150 (N): -0.612 0.624 -1.686 -2.776 2.049 -0.009 RESID 151 (F): 3.073 -0.938 ----- 2.943 -1.096 -0.734 RESID 152 (Q): -10.171 0.038 -1.876 -1.427 -1.171 -0.057 RESID 153 (F): 1.126 -0.005 -0.299 -1.277 -2.255 -0.710 RESID 154 (Y): 1.319 -0.034 0.289 2.019 -1.399 -0.097 RESID 155 (T): -2.346 -0.201 1.413 3.492 0.907 0.468 RESID 156 (S): 1.648 0.540 0.747 1.128 0.645 1.621 RESID 157 (L): 1.290 -0.083 -0.179 0.695 -0.106 0.528 RESID 158 (M): -0.738 0.585 1.384 -1.619 ----- 0.503 RESID 159 (N): 2.649 -0.016 0.979 0.810 -1.964 0.749 RESID 160 (S): -0.553 0.263 3.993 0.776 -0.894 0.053 RESID 161 (V): 3.710 -0.242 0.153 2.006 0.772 0.455 RESID 162 (N): -1.830 0.288 -1.725 -0.688 -0.372 0.784 RESID 163 (R): -0.616 0.220 1.368 0.934 1.099 0.046 RESID 164 (Q): -2.405 0.599 -1.302 -1.437 1.117 0.798 RESID 165 (H): 6.135 -0.328 0.992 1.482 2.511 -0.351 RESID 166 (K): 6.839 -0.200 0.008 5.033 -0.240 0.366 RESID 167 (Y): -6.090 0.574 -1.863 2.716 2.997 1.888 RESID 168 (N): 8.706 0.208 0.657 -0.363 1.909 0.247 RESID 169 (S): -0.572 -0.002 0.010 -0.063 0.356 -1.092 RESID 170 (V): -7.450 0.601 -0.243 -2.641 1.585 -0.168 RESID 171 (I): -5.957 0.068 0.379 -1.606 -1.182 -0.212 RESID 172 (P): ----- -0.242 -1.510 0.270 0.800 ----- RESID 173 (M): -2.763 0.794 -1.392 -1.946 1.540 0.627 RESID 174 (R): 5.781 0.193 0.039 -0.191 -0.304 0.468 RESID 175 (P): ----- 0.097 -1.177 -0.285 0.828 ----- RESID 176 (L): -3.536 -0.822 -1.054 1.322 2.577 -0.389 RESID 177 (N): -5.667 0.215 -2.750 -1.654 0.885 -1.158 RESID 178 (N): -0.685 -0.616 ----- 3.214 -1.243 1.046 RESID 179 (P): ----- 0.036 1.766 0.261 -0.719 ----- RESID 180 (L): -2.224 -0.450 -0.294 0.413 -0.720 -0.434 RESID 181 (P): ----- -0.312 1.114 1.110 -0.095 ----- RESID 182 (R): 4.928 -0.191 2.343 1.637 0.637 0.601 RESID 183 (E): 0.200 0.114 -0.381 0.189 -0.590 1.274 RESID 184 (R): -0.799 -0.067 -1.057 -0.682 -0.355 -0.517 RESID 185 (T): 1.409 -0.509 -0.220 1.559 0.140 0.267 RESID 186 (P): ----- -0.126 ----- 1.334 1.158 ----- RESID 187 (F): 8.575 -0.267 2.319 2.001 1.234 0.619 RESID 188 (A): -4.089 -0.358 -1.333 0.334 -0.043 1.368 RESID 189 (L): -10.830 0.409 -1.302 -4.025 0.307 -0.461 RESID 190 (Q): 1.407 -0.063 -0.021 -0.266 -0.446 -0.927 RESID 191 (T): -2.946 -0.297 -0.319 -0.407 -1.332 -0.194 RESID 192 (I): -1.053 -0.225 0.237 0.759 -2.255 -0.576 RESID 193 (N): 0.803 -0.093 -0.820 1.002 1.359 -0.137 RESID 194 (A): -0.632 0.319 1.834 -0.764 -0.113 -0.288 RESID 195 (L): 0.261 -0.129 0.459 0.198 -0.390 0.364 RESID 196 (E): 5.122 0.121 -0.063 -0.784 -3.260 0.612 RESID 197 (E): 3.923 -1.521 -1.326 1.347 -0.160 -0.771 RESID 198 (E): -4.880 -0.272 0.403 -0.503 -0.161 0.271 RESID 199 (S): -0.779 -0.113 1.527 0.052 0.058 -0.211 RESID 200 (R): ----- 0.064 0.869 0.684 -0.453 ----- RESID 201 (G): -0.738 ----- -0.001 0.808 ----- 0.970 RESID 202 (F): -1.828 -0.166 -1.561 2.296 -0.409 -0.759 RESID 203 (P): ----- 0.454 0.435 1.378 0.410 ----- RESID 204 (T): -3.379 0.222 -0.145 -2.285 0.411 -0.819 RESID 205 (Q): 2.549 -0.012 0.100 -0.163 -0.160 -0.114 RESID 206 (V): -1.186 0.131 -0.659 1.868 1.113 0.279 RESID 207 (E): -2.485 0.043 0.788 -0.003 0.117 -0.554 RESID 208 (R): -2.130 0.003 -0.783 -0.250 0.129 -0.024 RESID 209 (I): -0.934 0.123 1.104 -0.202 1.511 -0.259 RESID 210 (F): 0.459 0.244 2.714 2.656 0.777 0.748 RESID 211 (Q): 1.466 -0.246 1.621 1.199 -1.039 0.120 RESID 212 (E): 3.626 0.203 0.287 -0.960 0.153 0.291 RESID 213 (S): -0.672 -0.042 0.542 -0.012 -1.130 0.406 RESID 214 (V): 3.159 -0.095 0.297 0.922 -0.645 -1.253 RESID 215 (Y): -1.757 -0.413 -0.614 3.011 -0.513 -0.469 RESID 216 (K): -2.481 -0.047 0.962 -0.478 0.491 0.025 RESID 217 (T): 0.975 0.066 -0.239 0.802 0.598 -0.021 RESID 218 (Q): 1.223 0.485 -0.741 -0.957 ----- 0.777 RESID 219 (Q): 0.815 -1.275 -0.558 -0.186 0.878 0.587 RESID 220 (T): -0.576 -0.277 -1.122 -0.727 0.043 -0.460 RESID 221 (I): 1.546 -0.028 1.603 -0.194 0.634 -1.077 RESID 222 (W): 2.211 -1.083 0.334 -0.701 -2.803 0.290 RESID 223 (K): 0.079 -0.413 -0.209 0.007 0.520 0.307 RESID 224 (E): -1.494 -0.038 -0.186 -0.614 0.520 -0.858 RESID 225 (T): -2.374 0.125 -0.244 -0.046 1.237 0.000 RESID 226 (R): -0.137 0.218 -1.173 -2.053 0.011 0.288 RESID 227 (N): -0.822 -0.013 -1.635 -1.583 -0.250 0.166 RESID 228 (M): 0.123 0.275 -1.523 -2.789 0.205 0.509 RESID 229 (V): 2.932 -0.028 -1.604 -2.524 1.431 0.091 RESID 230 (Q): 3.280 0.077 ----- -0.855 0.401 0.585 RESID 231 (R): ----- -0.052 -0.601 -0.999 ----- ----- RESID 232 (Q): 1.737 -0.271 1.221 0.636 -1.223 0.427 RESID 233 (F): 1.969 0.082 0.727 -0.359 -0.990 0.648 RESID 234 (I): 2.151 0.140 -1.643 -1.258 -0.162 0.258 DATA CS_STAT_INFO N RMS: 3.601 ppm Count: 140 Average Difference: 0.092 +/- 3.612 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 167 Average Difference: 0.017 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 147 Average Difference: -0.052 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 159 Average Difference: -0.229 +/- 1.437 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 153 Average Difference: -0.078 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 147 Average Difference: -0.099 +/- 0.646 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.611 -0.143 RESID 71 (P): C 176.962 176.962 177.048 -0.086 RESID 71 (P): CA 63.105 63.105 62.246 0.859 RESID 71 (P): CB 32.338 32.338 33.344 -1.006 RESID 72 (L): N 122.020 122.020 121.300 0.720 RESID 72 (L): HA 4.351 4.351 4.453 -0.102 RESID 72 (L): C 177.920 177.920 177.728 0.192 RESID 72 (L): CA 55.418 55.418 55.898 -0.480 RESID 72 (L): CB 42.186 42.186 42.276 -0.090 RESID 72 (L): H 8.595 8.595 8.435 0.160 RESID 73 (G): N 110.197 110.197 109.592 0.605 RESID 73 (G): C 174.348 174.348 173.475 0.873 RESID 73 (G): CA 45.334 45.334 45.068 0.266 RESID 73 (G): H 8.542 8.542 8.171 0.371 RESID 74 (S): N 115.475 115.475 117.089 -1.614 RESID 74 (S): HA 4.450 4.450 4.472 -0.022 RESID 74 (S): C 174.565 174.565 173.425 1.140 RESID 74 (S): CA 58.570 58.570 57.526 1.044 RESID 74 (S): CB 63.898 63.898 65.639 -1.741 RESID 74 (S): H 8.229 8.229 8.258 -0.029 RESID 75 (E): N 122.107 122.107 121.616 0.491 RESID 75 (E): HA 4.368 4.368 4.140 0.228 RESID 75 (E): C 176.281 176.281 175.301 0.980 RESID 75 (E): CA 56.552 56.552 57.433 -0.881 RESID 75 (E): CB 30.276 30.276 30.302 -0.027 RESID 75 (E): H 8.566 8.566 8.426 0.140 RESID 76 (E): N 122.031 122.031 125.107 -3.076 RESID 76 (E): HA 4.438 4.438 4.723 -0.285 RESID 76 (E): C 175.709 175.709 175.570 0.139 RESID 76 (E): CA 56.644 56.644 55.816 0.828 RESID 76 (E): CB 30.639 30.639 30.781 -0.142 RESID 76 (E): H 8.454 8.454 8.726 -0.272 RESID 77 (V): N 121.821 121.821 124.930 -3.109 RESID 77 (V): HA 4.201 4.201 4.618 -0.417 RESID 77 (V): C 173.726 173.726 174.487 -0.761 RESID 77 (V): CA 61.275 61.275 61.246 0.029 RESID 77 (V): CB 34.463 34.463 34.801 -0.338 RESID 77 (V): H 8.307 8.307 8.417 -0.110 RESID 78 (F): N 127.881 127.881 120.730 7.151 RESID 78 (F): HA 3.830 3.830 4.628 -0.798 RESID 78 (F): C 175.289 175.289 174.300 0.989 RESID 78 (F): CA 55.571 55.571 56.297 -0.726 RESID 78 (F): CB 38.141 38.141 38.169 -0.028 RESID 78 (F): H 8.450 8.450 8.536 -0.086 RESID 79 (L): N 128.836 128.836 121.005 7.831 RESID 79 (L): HA 3.882 3.882 3.582 0.300 RESID 79 (L): C 176.524 176.524 176.242 0.282 RESID 79 (L): CA 54.976 54.976 56.057 -1.081 RESID 79 (L): CB 42.313 42.313 42.795 -0.482 RESID 79 (L): H 7.563 7.563 7.486 0.077 RESID 80 (K): N 117.990 117.990 122.231 -4.241 RESID 80 (K): HA 4.242 4.242 4.338 -0.096 RESID 80 (K): C 175.996 175.996 175.861 0.135 RESID 80 (K): CA 60.912 60.912 58.359 2.553 RESID 80 (K): CB 32.044 32.044 35.023 -2.979 RESID 80 (K): H 8.391 8.391 8.069 0.322 RESID 81 (F): N 106.529 106.529 113.122 -6.593 RESID 81 (F): HA 6.391 6.391 4.641 1.750 RESID 81 (F): C 172.583 172.583 172.737 -0.154 RESID 81 (F): CA 55.220 55.220 56.729 -1.509 RESID 81 (F): CB 42.967 42.967 40.854 2.113 RESID 81 (F): H 6.761 6.761 7.667 -0.906 RESID 82 (V): HA 4.995 4.995 4.437 0.558 RESID 82 (V): C 176.693 176.693 173.704 2.989 RESID 82 (V): CA 60.222 60.222 58.872 1.350 RESID 82 (V): CB 36.508 36.508 35.095 1.413 RESID 82 (V): H 7.792 7.792 7.809 -0.017 RESID 83 (I): N 124.817 124.817 127.222 -2.405 RESID 83 (I): HA 4.943 4.943 4.132 0.811 RESID 83 (I): C 174.354 174.354 174.311 0.043 RESID 83 (I): CA 60.694 60.694 59.952 0.742 RESID 83 (I): CB 38.611 38.611 37.950 0.661 RESID 83 (I): H 9.025 9.025 7.618 1.407 RESID 84 (L): N 132.312 132.312 130.364 1.948 RESID 84 (L): HA 4.667 4.667 4.295 0.372 RESID 84 (L): C 175.232 175.232 175.522 -0.290 RESID 84 (L): CA 55.291 55.291 55.764 -0.473 RESID 84 (L): CB 42.706 42.706 41.739 0.967 RESID 84 (L): H 10.066 10.066 7.906 2.160 RESID 85 (H): HA 5.573 5.573 4.896 0.677 RESID 85 (H): C 172.642 172.642 173.542 -0.900 RESID 85 (H): CA 51.307 51.307 52.667 -1.360 RESID 85 (H): CB 34.598 34.598 31.424 3.174 RESID 85 (H): H 8.988 8.988 8.264 0.724 RESID 86 (A): N 123.524 123.524 121.586 1.938 RESID 86 (A): HA 4.543 4.543 4.584 -0.041 RESID 86 (A): C 181.404 181.404 177.467 3.937 RESID 86 (A): CA 51.443 51.443 50.215 1.228 RESID 86 (A): CB 18.995 18.995 20.911 -1.916 RESID 86 (A): H 9.436 9.436 8.107 1.329 RESID 87 (E): N 129.719 129.719 119.871 9.848 RESID 87 (E): HA 4.001 4.001 3.899 0.102 RESID 87 (E): C 179.956 179.956 177.084 2.872 RESID 87 (E): CA 61.029 61.029 58.997 2.032 RESID 87 (E): CB 29.373 29.373 29.698 -0.325 RESID 87 (E): H 9.922 9.922 8.835 1.087 RESID 88 (D): N 117.980 117.980 118.130 -0.150 RESID 88 (D): HA 4.695 4.695 4.540 0.155 RESID 88 (D): C 175.596 175.596 176.497 -0.901 RESID 88 (D): CA 56.427 56.427 55.826 0.601 RESID 88 (D): CB 40.671 40.671 40.900 -0.229 RESID 88 (D): H 9.212 9.212 8.347 0.865 RESID 89 (D): N 116.739 116.739 117.907 -1.168 RESID 89 (D): HA 5.377 5.377 4.818 0.559 RESID 89 (D): C 175.723 175.723 175.919 -0.196 RESID 89 (D): CA 53.345 53.345 52.802 0.543 RESID 89 (D): CB 41.907 41.907 39.825 2.082 RESID 89 (D): H 7.794 7.794 7.571 0.223 RESID 90 (T): N 118.331 118.331 115.289 3.042 RESID 90 (T): HA 3.307 3.307 3.586 -0.279 RESID 90 (T): C 174.378 174.378 175.455 -1.077 RESID 90 (T): CA 68.635 68.635 64.912 3.723 RESID 90 (T): CB 69.205 69.205 68.632 0.573 RESID 90 (T): H 7.605 7.605 7.872 -0.267 RESID 91 (D): N 119.419 119.419 120.549 -1.130 RESID 91 (D): HA 4.367 4.367 4.470 -0.103 RESID 91 (D): C 178.972 178.972 178.035 0.937 RESID 91 (D): CA 58.174 58.174 57.769 0.405 RESID 91 (D): CB 39.565 39.565 40.519 -0.954 RESID 91 (D): H 8.708 8.708 8.476 0.232 RESID 92 (E): N 124.598 124.598 120.597 4.001 RESID 92 (E): HA 4.626 4.626 3.973 0.653 RESID 92 (E): C 177.696 177.696 178.281 -0.585 RESID 92 (E): CA 57.870 57.870 59.320 -1.450 RESID 92 (E): CB 29.396 29.396 29.040 0.356 RESID 92 (E): H 7.833 7.833 8.186 -0.353 RESID 93 (A): N 121.509 121.509 121.798 -0.289 RESID 93 (A): HA 3.799 3.799 4.074 -0.275 RESID 93 (A): C 178.965 178.965 179.605 -0.640 RESID 93 (A): CA 55.630 55.630 55.194 0.436 RESID 93 (A): CB 17.944 17.944 18.408 -0.464 RESID 93 (A): H 8.407 8.407 7.704 0.703 RESID 94 (L): N 119.066 119.066 119.148 -0.082 RESID 94 (L): HA 4.017 4.017 4.253 -0.236 RESID 94 (L): C 178.508 178.508 178.648 -0.140 RESID 94 (L): CA 57.768 57.768 57.465 0.303 RESID 94 (L): CB 42.130 42.130 41.188 0.942 RESID 94 (L): H 8.436 8.436 7.587 0.849 RESID 95 (R): N 120.555 120.555 120.223 0.332 RESID 95 (R): HA 3.992 3.992 4.028 -0.036 RESID 95 (R): C 180.277 180.277 179.167 1.110 RESID 95 (R): CA 60.067 60.067 58.598 1.469 RESID 95 (R): CB 29.175 29.175 29.251 -0.076 RESID 95 (R): H 7.856 7.856 8.376 -0.520 RESID 96 (V): N 120.718 120.718 119.555 1.163 RESID 96 (V): HA 3.524 3.524 3.882 -0.358 RESID 96 (V): C 176.850 176.850 177.226 -0.376 RESID 96 (V): CA 66.850 66.850 66.106 0.744 RESID 96 (V): CB 31.434 31.434 32.103 -0.669 RESID 96 (V): H 8.248 8.248 8.007 0.241 RESID 97 (Q): N 121.635 121.635 119.652 1.983 RESID 97 (Q): HA 3.792 3.792 4.031 -0.239 RESID 97 (Q): C 177.862 177.862 178.467 -0.605 RESID 97 (Q): CA 60.233 60.233 59.070 1.163 RESID 97 (Q): CB 27.897 27.897 27.892 0.005 RESID 97 (Q): H 8.973 8.973 8.422 0.551 RESID 98 (N): N 116.684 116.684 117.866 -1.182 RESID 98 (N): HA 4.526 4.526 4.605 -0.079 RESID 98 (N): C 176.429 176.429 177.170 -0.741 RESID 98 (N): CA 56.129 56.129 55.470 0.659 RESID 98 (N): CB 37.819 37.819 38.914 -1.095 RESID 98 (N): H 8.465 8.465 8.042 0.423 RESID 99 (L): N 122.785 122.785 119.862 2.923 RESID 99 (L): HA 4.342 4.342 4.420 -0.078 RESID 99 (L): C 179.296 179.296 177.692 1.604 RESID 99 (L): CA 58.282 58.282 57.028 1.254 RESID 99 (L): CB 43.059 43.059 42.393 0.666 RESID 99 (L): H 8.140 8.140 8.022 0.118 RESID 100 (L): N 117.443 117.443 120.999 -3.556 RESID 100 (L): HA 4.004 4.004 4.238 -0.234 RESID 100 (L): C 179.062 179.062 178.459 0.603 RESID 100 (L): CA 58.304 58.304 57.855 0.450 RESID 100 (L): CB 41.189 41.189 41.930 -0.741 RESID 100 (L): H 8.371 8.371 8.680 -0.309 RESID 101 (Q): N 114.953 114.953 116.753 -1.800 RESID 101 (Q): HA 4.187 4.187 4.321 -0.134 RESID 101 (Q): C 177.814 177.814 175.330 2.484 RESID 101 (Q): CA 59.512 59.512 56.944 2.568 RESID 101 (Q): CB 29.994 29.994 27.241 2.753 RESID 101 (Q): H 8.531 8.531 7.911 0.620 RESID 102 (D): N 117.937 117.937 121.301 -3.364 RESID 102 (D): HA 4.532 4.532 4.513 0.019 RESID 102 (D): C 177.576 177.576 175.971 1.605 RESID 102 (D): CA 56.543 56.543 54.852 1.691 RESID 102 (D): CB 40.049 40.049 41.340 -1.292 RESID 102 (D): H 9.018 9.018 8.330 0.688 RESID 103 (D): N 118.802 118.802 119.952 -1.150 RESID 103 (D): HA 4.538 4.538 4.137 0.401 RESID 103 (D): C 178.115 178.115 177.388 0.727 RESID 103 (D): CA 56.612 56.612 56.434 0.178 RESID 103 (D): CB 39.856 39.856 40.517 -0.661 RESID 103 (D): H 7.950 7.950 8.302 -0.352 RESID 104 (F): N 112.778 112.778 115.868 -3.090 RESID 104 (F): HA 4.625 4.625 4.619 0.006 RESID 104 (F): C 176.336 176.336 176.441 -0.105 RESID 104 (F): CA 58.303 58.303 57.188 1.115 RESID 104 (F): CB 40.282 40.282 40.169 0.113 RESID 104 (F): H 7.181 7.181 7.227 -0.046 RESID 105 (G): N 108.053 108.053 109.325 -1.272 RESID 105 (G): C 174.593 174.593 174.635 -0.042 RESID 105 (G): CA 47.237 47.237 44.988 2.249 RESID 105 (G): H 6.783 6.783 7.898 -1.115 RESID 106 (I): N 124.005 124.005 122.814 1.191 RESID 106 (I): HA 3.837 3.837 4.121 -0.284 RESID 106 (I): C 172.315 172.315 174.044 -1.729 RESID 106 (I): CA 60.252 60.252 59.858 0.394 RESID 106 (I): CB 36.494 36.494 35.104 1.390 RESID 106 (I): H 8.682 8.682 8.378 0.304 RESID 107 (K): N 121.927 121.927 125.552 -3.625 RESID 107 (K): HA 4.697 4.697 4.891 -0.194 RESID 107 (K): CA 53.101 53.101 52.499 0.602 RESID 107 (K): CB 35.257 35.257 32.947 2.310 RESID 107 (K): H 8.084 8.084 7.636 0.448 RESID 108 (P): HA 4.699 4.699 4.470 0.229 RESID 108 (P): C 174.803 174.803 176.026 -1.223 RESID 108 (P): CA 62.155 62.155 62.889 -0.734 RESID 108 (P): CB 34.658 34.658 32.366 2.292 RESID 109 (G): N 109.491 109.491 107.823 1.668 RESID 109 (G): C 171.469 171.469 172.681 -1.212 RESID 109 (G): CA 43.517 43.517 43.960 -0.443 RESID 109 (G): H 7.983 7.983 8.224 -0.241 RESID 110 (I): N 113.678 113.678 122.705 -9.027 RESID 110 (I): HA 4.804 4.804 4.481 0.323 RESID 110 (I): C 174.798 174.798 173.409 1.389 RESID 110 (I): CA 59.955 59.955 59.370 0.585 RESID 110 (I): CB 43.231 43.231 41.455 1.776 RESID 110 (I): H 7.176 7.176 8.198 -1.022 RESID 111 (I): N 115.809 115.809 120.366 -4.557 RESID 111 (I): HA 5.144 5.144 4.307 0.837 RESID 111 (I): C 177.098 177.098 175.830 1.268 RESID 111 (I): CA 60.036 60.036 59.392 0.643 RESID 111 (I): CB 38.631 38.631 39.722 -1.091 RESID 111 (I): H 8.371 8.371 8.126 0.245 RESID 112 (F): N 123.974 123.974 123.456 0.518 RESID 112 (F): HA 4.223 4.223 4.202 0.021 RESID 112 (F): C 177.023 177.023 175.356 1.667 RESID 112 (F): CA 61.757 61.757 61.012 0.745 RESID 112 (F): CB 40.379 40.379 39.501 0.878 RESID 112 (F): H 9.410 9.410 8.043 1.367 RESID 113 (A): HA 4.164 4.164 4.323 -0.159 RESID 113 (A): CA 54.431 54.431 53.451 0.980 RESID 113 (A): CB 19.709 19.709 18.840 0.869 RESID 113 (A): H 9.707 9.707 8.380 1.327 RESID 114 (E): HA 4.380 4.380 4.433 -0.053 RESID 114 (E): C 176.521 176.521 176.870 -0.349 RESID 114 (E): CA 55.915 55.915 55.775 0.140 RESID 114 (E): CB 30.180 30.180 30.737 -0.557 RESID 114 (E): H 7.804 7.804 8.034 -0.230 RESID 115 (M): N 121.325 121.325 121.445 -0.120 RESID 115 (M): HA 4.303 4.303 4.351 -0.048 RESID 115 (M): C 173.968 173.968 175.256 -1.288 RESID 115 (M): CA 55.062 55.062 55.531 -0.469 RESID 115 (M): CB 31.976 31.976 33.305 -1.329 RESID 115 (M): H 7.514 7.514 7.506 0.008 RESID 116 (P): HA 4.292 4.292 4.394 -0.102 RESID 116 (P): C 176.829 176.829 177.025 -0.196 RESID 116 (P): CA 63.807 63.807 64.145 -0.339 RESID 116 (P): CB 31.459 31.459 31.732 -0.273 RESID 117 (H): HA 4.680 4.680 4.224 0.456 RESID 117 (H): C 175.685 175.685 175.885 -0.200 RESID 117 (H): CA 55.391 55.391 57.106 -1.715 RESID 117 (H): CB 29.986 29.986 30.205 -0.219 RESID 117 (H): H 8.366 8.366 8.024 0.342 RESID 118 (G): N 108.899 108.899 105.654 3.245 RESID 118 (G): CA 45.325 45.325 44.232 1.093 RESID 118 (G): H 8.450 8.450 7.388 1.062 RESID 119 (R): N 118.493 118.493 120.450 -1.957 RESID 119 (R): H 8.340 8.340 8.582 -0.242 RESID 120 (Q): CB 29.683 29.683 29.016 0.667 RESID 120 (Q): H 7.925 7.925 8.056 -0.131 RESID 121 (H): HA 4.523 4.523 4.686 -0.163 RESID 121 (H): CA 56.604 56.604 55.812 0.792 RESID 121 (H): CB 30.351 30.351 32.169 -1.818 RESID 122 (L): N 121.248 121.248 122.584 -1.336 RESID 122 (L): HA 4.217 4.217 4.944 -0.727 RESID 122 (L): CA 55.093 55.093 54.579 0.514 RESID 122 (L): CB 41.911 41.911 39.897 2.014 RESID 122 (L): H 7.991 7.991 8.487 -0.496 RESID 123 (Q): N 120.331 120.331 119.710 0.621 RESID 123 (Q): CB 29.674 29.674 29.359 0.315 RESID 123 (Q): H 8.324 8.324 8.340 -0.016 RESID 124 (N): HA 3.904 3.904 4.885 -0.981 RESID 125 (L): HA 3.585 3.585 4.190 -0.605 RESID 125 (L): C 178.480 178.480 177.876 0.604 RESID 125 (L): CA 57.197 57.197 57.795 -0.598 RESID 125 (L): CB 40.425 40.425 42.295 -1.871 RESID 126 (D): N 118.356 118.356 118.804 -0.448 RESID 126 (D): HA 4.423 4.423 4.418 0.005 RESID 126 (D): C 179.291 179.291 176.964 2.327 RESID 126 (D): CA 57.729 57.729 56.732 0.997 RESID 126 (D): CB 40.101 40.101 39.636 0.465 RESID 126 (D): H 7.786 7.786 8.353 -0.567 RESID 127 (D): HA 4.535 4.535 4.416 0.119 RESID 127 (D): CA 56.882 56.882 56.381 0.501 RESID 127 (D): CB 39.678 39.678 40.117 -0.439 RESID 128 (A): HA 3.996 3.996 4.248 -0.252 RESID 128 (A): CA 54.072 54.072 54.619 -0.547 RESID 128 (A): CB 18.621 18.621 19.221 -0.600 RESID 129 (V): N 113.952 113.952 115.611 -1.659 RESID 129 (V): HA 5.338 5.338 4.033 1.305 RESID 129 (V): CA 62.445 62.445 62.157 0.288 RESID 129 (V): CB 33.008 33.008 29.805 3.203 RESID 129 (V): H 7.791 7.791 7.941 -0.150 RESID 130 (N): HA 4.230 4.230 4.780 -0.550 RESID 130 (N): CB 41.594 41.594 41.289 0.305 RESID 130 (N): H 7.120 7.120 7.361 -0.241 RESID 131 (G): C 172.482 172.482 172.923 -0.441 RESID 131 (G): CA 45.545 45.545 46.094 -0.549 RESID 132 (S): N 111.392 111.392 112.721 -1.329 RESID 132 (S): HA 4.401 4.401 4.110 0.291 RESID 132 (S): C 172.693 172.693 172.603 0.090 RESID 132 (S): CA 55.450 55.450 56.785 -1.335 RESID 132 (S): CB 66.854 66.854 64.704 2.150 RESID 132 (S): H 7.189 7.189 6.585 0.604 RESID 133 (A): N 121.359 121.359 121.627 -0.268 RESID 133 (A): HA 4.435 4.435 4.453 -0.018 RESID 133 (A): C 177.717 177.717 175.770 1.947 RESID 133 (A): CA 53.160 53.160 51.352 1.808 RESID 133 (A): CB 18.578 18.578 19.728 -1.150 RESID 133 (A): H 6.930 6.930 8.478 -1.548 RESID 134 (W): N 114.958 114.958 113.699 1.259 RESID 134 (W): HA 5.855 5.855 5.113 0.742 RESID 134 (W): C 177.146 177.146 174.079 3.067 RESID 134 (W): CA 58.416 58.416 56.194 2.222 RESID 134 (W): CB 32.868 32.868 33.166 -0.298 RESID 134 (W): H 7.872 7.872 7.593 0.279 RESID 135 (T): N 121.820 121.820 110.643 11.177 RESID 135 (T): HA 5.278 5.278 5.317 -0.039 RESID 135 (T): C 173.684 173.684 174.371 -0.687 RESID 135 (T): CA 62.154 62.154 60.225 1.929 RESID 135 (T): CB 69.761 69.761 71.369 -1.608 RESID 135 (T): H 8.979 8.979 8.636 0.343 RESID 136 (I): N 128.878 128.878 126.781 2.097 RESID 136 (I): HA 4.946 4.946 4.806 0.140 RESID 136 (I): C 175.262 175.262 175.619 -0.357 RESID 136 (I): CA 59.626 59.626 59.209 0.417 RESID 136 (I): CB 39.775 39.775 36.039 3.736 RESID 136 (I): H 9.521 9.521 8.384 1.137 RESID 137 (L): N 126.554 126.554 128.562 -2.008 RESID 137 (L): HA 4.786 4.786 4.361 0.425 RESID 137 (L): C 173.786 173.786 175.928 -2.142 RESID 137 (L): CA 52.498 52.498 53.859 -1.361 RESID 137 (L): CB 41.216 41.216 41.520 -0.304 RESID 137 (L): H 8.539 8.539 7.863 0.676 RESID 138 (L): N 126.236 126.236 125.722 0.514 RESID 138 (L): HA 4.312 4.312 4.046 0.266 RESID 138 (L): C 173.751 173.751 175.732 -1.981 RESID 138 (L): CA 54.761 54.761 53.995 0.766 RESID 138 (L): CB 41.669 41.669 40.922 0.747 RESID 138 (L): H 7.954 7.954 7.796 0.158 RESID 139 (L): N 126.937 126.937 131.257 -4.320 RESID 139 (L): HA 3.632 3.632 4.366 -0.734 RESID 139 (L): C 173.927 173.927 175.278 -1.351 RESID 139 (L): CA 56.748 56.748 55.215 1.533 RESID 139 (L): CB 40.962 40.962 41.547 -0.585 RESID 139 (L): H 8.737 8.737 8.088 0.649 RESID 140 (T): N 116.658 116.658 118.383 -1.725 RESID 140 (T): HA 4.846 4.846 4.555 0.291 RESID 140 (T): C 175.516 175.516 174.693 0.823 RESID 140 (T): CA 59.850 59.850 60.578 -0.728 RESID 140 (T): CB 73.512 73.512 72.194 1.318 RESID 140 (T): H 7.223 7.223 7.863 -0.640 RESID 141 (E): N 120.916 120.916 122.943 -2.027 RESID 141 (E): HA 4.151 4.151 3.880 0.271 RESID 141 (E): C 179.685 179.685 177.909 1.776 RESID 141 (E): CA 60.026 60.026 61.058 -1.032 RESID 141 (E): CB 28.761 28.761 29.451 -0.690 RESID 141 (E): H 9.694 9.694 9.148 0.546 RESID 142 (N): N 118.393 118.393 116.546 1.847 RESID 142 (N): HA 4.463 4.463 4.594 -0.131 RESID 142 (N): C 176.654 176.654 176.675 -0.021 RESID 142 (N): CA 56.306 56.306 55.089 1.218 RESID 142 (N): CB 37.416 37.416 37.786 -0.370 RESID 142 (N): H 8.390 8.390 8.508 -0.118 RESID 143 (F): N 116.911 116.911 122.402 -5.491 RESID 143 (F): HA 4.300 4.300 4.280 0.020 RESID 143 (F): C 177.764 177.764 176.798 0.966 RESID 143 (F): CA 61.410 61.410 59.705 1.705 RESID 143 (F): CB 39.996 39.996 39.105 0.891 RESID 143 (F): H 7.857 7.857 7.991 -0.134 RESID 144 (L): N 120.359 120.359 121.281 -0.922 RESID 144 (L): HA 4.113 4.113 4.005 0.108 RESID 144 (L): C 177.076 177.076 178.566 -1.490 RESID 144 (L): CA 57.663 57.663 59.056 -1.393 RESID 144 (L): CB 42.413 42.413 40.991 1.422 RESID 144 (L): H 8.054 8.054 8.783 -0.729 RESID 145 (R): N 116.602 116.602 117.733 -1.131 RESID 145 (R): HA 4.091 4.091 4.154 -0.063 RESID 145 (R): C 177.311 177.311 178.899 -1.588 RESID 145 (R): CA 58.679 58.679 58.754 -0.075 RESID 145 (R): CB 31.253 31.253 29.414 1.839 RESID 145 (R): H 7.801 7.801 8.135 -0.334 RESID 146 (D): N 113.741 113.741 119.767 -6.026 RESID 146 (D): HA 4.869 4.869 4.343 0.526 RESID 146 (D): C 177.071 177.071 177.684 -0.613 RESID 146 (D): CA 55.630 55.630 57.078 -1.448 RESID 146 (D): CB 42.599 42.599 40.550 2.049 RESID 146 (D): H 8.356 8.356 7.947 0.409 RESID 147 (T): N 116.904 116.904 115.657 1.247 RESID 147 (T): HA 4.337 4.337 3.996 0.341 RESID 147 (T): C 176.428 176.428 175.492 0.936 RESID 147 (T): CA 65.465 65.465 64.733 0.732 RESID 147 (T): CB 68.835 68.835 68.885 -0.050 RESID 147 (T): H 7.740 7.740 7.469 0.271 RESID 148 (W): N 120.338 120.338 121.501 -1.163 RESID 148 (W): HA 3.825 3.825 3.833 -0.008 RESID 148 (W): C 176.661 176.661 177.685 -1.024 RESID 148 (W): CA 58.972 58.972 60.140 -1.168 RESID 148 (W): CB 30.748 30.748 29.390 1.359 RESID 148 (W): H 8.245 8.245 8.356 -0.111 RESID 149 (C): N 111.177 111.177 117.541 -6.364 RESID 149 (C): HA 4.127 4.127 3.980 0.147 RESID 149 (C): C 174.065 174.065 175.977 -1.912 RESID 149 (C): CA 58.482 58.482 61.956 -3.474 RESID 149 (C): CB 26.987 26.987 28.140 -1.153 RESID 149 (C): H 7.045 7.045 7.523 -0.478 RESID 150 (N): N 118.034 118.034 118.488 -0.454 RESID 150 (N): HA 5.218 5.218 4.531 0.687 RESID 150 (N): C 175.839 175.839 177.965 -2.126 RESID 150 (N): CA 53.355 53.355 55.581 -2.226 RESID 150 (N): CB 40.393 40.393 37.750 2.643 RESID 150 (N): H 7.589 7.589 7.579 0.010 RESID 151 (F): N 122.427 122.427 119.974 2.453 RESID 151 (F): HA 3.886 3.886 4.867 -0.981 RESID 151 (F): CA 61.683 61.683 57.933 3.750 RESID 151 (F): CB 37.439 37.439 38.118 -0.679 RESID 151 (F): H 7.857 7.857 8.508 -0.651 RESID 152 (Q): N 109.068 109.068 118.761 -9.693 RESID 152 (Q): HA 3.904 3.904 3.821 0.083 RESID 152 (Q): C 175.732 175.732 177.866 -2.134 RESID 152 (Q): CA 57.067 57.067 58.558 -1.491 RESID 152 (Q): CB 27.431 27.431 28.707 -1.276 RESID 152 (Q): H 7.641 7.641 7.661 -0.020 RESID 153 (F): N 117.576 117.576 116.722 0.854 RESID 153 (F): HA 4.410 4.410 4.397 0.013 RESID 153 (F): C 174.659 174.659 175.106 -0.447 RESID 153 (F): CA 57.631 57.631 59.564 -1.933 RESID 153 (F): CB 38.362 38.362 40.452 -2.090 RESID 153 (F): H 6.917 6.917 7.609 -0.692 RESID 154 (Y): N 120.952 120.952 119.319 1.633 RESID 154 (Y): HA 4.734 4.734 4.786 -0.052 RESID 154 (Y): C 175.226 175.226 174.895 0.331 RESID 154 (Y): CA 58.430 58.430 56.446 1.984 RESID 154 (Y): CB 38.287 38.287 39.240 -0.954 RESID 154 (Y): H 7.742 7.742 7.448 0.294 RESID 155 (T): N 119.999 119.999 121.162 -1.163 RESID 155 (T): HA 3.791 3.791 4.116 -0.325 RESID 155 (T): C 176.811 176.811 175.662 1.149 RESID 155 (T): CA 66.374 66.374 62.316 4.058 RESID 155 (T): CB 69.285 69.285 68.666 0.619 RESID 155 (T): H 8.908 8.908 8.523 0.385 RESID 156 (S): N 119.594 119.594 116.185 3.409 RESID 156 (S): HA 4.382 4.382 4.036 0.346 RESID 156 (S): C 176.859 176.859 175.476 1.383 RESID 156 (S): CA 62.313 62.313 61.380 0.933 RESID 156 (S): CB 62.501 62.501 62.309 0.192 RESID 156 (S): H 9.186 9.186 7.943 1.243 RESID 157 (L): N 122.924 122.924 114.403 8.521 RESID 157 (L): HA 3.933 3.933 4.479 -0.546 RESID 157 (L): C 178.537 178.537 178.176 0.361 RESID 157 (L): CA 58.194 58.194 56.432 1.762 RESID 157 (L): CB 41.231 41.231 41.746 -0.515 RESID 157 (L): H 7.734 7.734 7.094 0.640 RESID 158 (M): N 116.451 116.451 120.377 -3.926 RESID 158 (M): HA 4.510 4.510 3.910 0.600 RESID 158 (M): C 179.292 179.292 177.384 1.908 RESID 158 (M): CA 56.193 56.193 57.341 -1.148 RESID 158 (M): H 8.366 8.366 7.706 0.660 RESID 159 (N): N 118.316 118.316 116.327 1.989 RESID 159 (N): HA 4.569 4.569 4.515 0.054 RESID 159 (N): C 177.766 177.766 178.195 -0.429 RESID 159 (N): CA 56.009 56.009 55.899 0.110 RESID 159 (N): CB 36.843 36.843 38.341 -1.498 RESID 159 (N): H 8.534 8.534 7.863 0.671 RESID 160 (S): N 115.660 115.660 116.348 -0.688 RESID 160 (S): HA 4.580 4.580 4.281 0.299 RESID 160 (S): C 180.435 180.435 175.729 4.706 RESID 160 (S): CA 61.615 61.615 60.536 1.079 RESID 160 (S): CB 62.656 62.656 63.147 -0.491 RESID 160 (S): H 8.154 8.154 8.195 -0.041 RESID 161 (V): N 125.026 125.026 119.852 5.174 RESID 161 (V): HA 3.579 3.579 3.800 -0.221 RESID 161 (V): C 176.113 176.113 176.191 -0.078 RESID 161 (V): CA 67.327 67.327 65.558 1.769 RESID 161 (V): CB 31.640 31.640 31.651 -0.012 RESID 161 (V): H 8.861 8.861 7.435 1.426 RESID 162 (N): N 114.341 114.341 117.866 -3.525 RESID 162 (N): HA 4.817 4.817 4.819 -0.002 RESID 162 (N): C 174.019 174.019 174.771 -0.752 RESID 162 (N): CA 53.401 53.401 53.176 0.225 RESID 162 (N): CB 38.448 38.448 38.275 0.173 RESID 162 (N): H 8.116 8.116 7.552 0.564 RESID 163 (R): N 115.305 115.305 115.982 -0.677 RESID 163 (R): HA 4.288 4.288 3.948 0.340 RESID 163 (R): C 176.343 176.343 175.882 0.461 RESID 163 (R): CA 57.698 57.698 57.082 0.616 RESID 163 (R): CB 27.739 27.739 27.389 0.350 RESID 163 (R): H 8.291 8.291 7.908 0.383 RESID 164 (Q): N 114.381 114.381 118.561 -4.180 RESID 164 (Q): HA 4.614 4.614 4.149 0.465 RESID 164 (Q): C 175.660 175.660 176.492 -0.832 RESID 164 (Q): CA 54.464 54.464 56.746 -2.282 RESID 164 (Q): CB 30.278 30.278 29.309 0.969 RESID 164 (Q): H 8.823 8.823 7.542 1.281 RESID 165 (H): N 123.565 123.565 126.512 -2.947 RESID 165 (H): HA 4.237 4.237 4.609 -0.372 RESID 165 (H): C 176.474 176.474 174.211 2.263 RESID 165 (H): CA 57.096 57.096 55.944 1.152 RESID 165 (H): CB 31.549 31.549 28.578 2.971 RESID 165 (H): H 8.008 8.008 8.737 -0.729 RESID 166 (K): N 126.909 126.909 121.145 5.764 RESID 166 (K): HA 4.000 4.000 4.338 -0.338 RESID 166 (K): C 177.153 177.153 175.802 1.351 RESID 166 (K): CA 59.046 59.046 55.093 3.953 RESID 166 (K): CB 33.665 33.665 33.831 -0.166 RESID 166 (K): H 8.320 8.320 7.502 0.818 RESID 167 (Y): N 113.200 113.200 120.850 -7.650 RESID 167 (Y): HA 5.097 5.097 4.102 0.995 RESID 167 (Y): C 172.019 172.019 175.626 -3.607 RESID 167 (Y): CA 57.352 57.352 60.316 -2.963 RESID 167 (Y): CB 39.241 39.241 38.874 0.367 RESID 167 (Y): H 9.807 9.807 8.689 1.118 RESID 168 (N): N 125.160 125.160 113.865 11.295 RESID 168 (N): HA 5.260 5.260 4.553 0.707 RESID 168 (N): C 174.604 174.604 174.269 0.335 RESID 168 (N): CA 52.756 52.756 52.257 0.499 RESID 168 (N): CB 43.056 43.056 39.843 3.212 RESID 168 (N): H 7.910 7.910 8.097 -0.187 RESID 169 (S): N 117.630 117.630 115.549 2.081 RESID 169 (S): HA 4.913 4.913 4.725 0.188 RESID 169 (S): C 173.136 173.136 173.912 -0.776 RESID 169 (S): CA 57.629 57.629 56.198 1.431 RESID 169 (S): CB 65.921 65.921 65.683 0.238 RESID 169 (S): H 7.778 7.778 8.312 -0.534 RESID 170 (V): N 120.328 120.328 121.776 -1.448 RESID 170 (V): HA 5.092 5.092 4.483 0.609 RESID 170 (V): C 175.461 175.461 174.543 0.918 RESID 170 (V): CA 60.171 60.171 61.522 -1.351 RESID 170 (V): CB 33.668 33.668 33.594 0.074 RESID 170 (V): H 8.203 8.203 8.656 -0.453 RESID 171 (I): N 123.237 123.237 128.100 -4.863 RESID 171 (I): HA 4.711 4.711 4.681 0.030 RESID 171 (I): C 174.028 174.028 173.044 0.984 RESID 171 (I): CA 56.099 56.099 57.382 -1.283 RESID 171 (I): CB 40.482 40.482 41.318 -0.836 RESID 171 (I): H 9.012 9.012 9.084 -0.072 RESID 172 (P): HA 4.595 4.595 4.750 -0.155 RESID 172 (P): C 174.587 174.587 175.765 -1.178 RESID 172 (P): CA 62.498 62.498 62.169 0.329 RESID 172 (P): CB 32.485 32.485 31.899 0.586 RESID 173 (M): N 123.316 123.316 125.846 -2.530 RESID 173 (M): HA 5.487 5.487 4.861 0.626 RESID 173 (M): C 173.766 173.766 174.982 -1.216 RESID 173 (M): CA 53.912 53.912 55.290 -1.378 RESID 173 (M): CB 36.600 36.600 35.292 1.308 RESID 173 (M): H 9.082 9.082 8.425 0.657 RESID 174 (R): N 127.500 127.500 123.256 4.244 RESID 174 (R): HA 5.000 5.000 4.887 0.113 RESID 174 (R): C 173.940 173.940 173.771 0.169 RESID 174 (R): CA 52.954 52.954 52.844 0.110 RESID 174 (R): CB 30.546 30.546 31.075 -0.529 RESID 174 (R): H 8.822 8.822 8.814 0.008 RESID 175 (P): HA 4.744 4.744 4.781 -0.037 RESID 175 (P): C 175.505 175.505 176.867 -1.362 RESID 175 (P): CA 61.837 61.837 61.972 -0.135 RESID 175 (P): CB 33.332 33.332 32.617 0.716 RESID 176 (L): N 115.861 115.861 120.644 -4.783 RESID 176 (L): HA 3.674 3.674 4.621 -0.947 RESID 176 (L): C 177.418 177.418 178.279 -0.861 RESID 176 (L): CA 57.282 57.282 55.638 1.644 RESID 176 (L): CB 43.799 43.799 40.781 3.018 RESID 176 (L): H 8.092 8.092 8.378 -0.286 RESID 177 (N): N 110.979 110.979 118.888 -7.909 RESID 177 (N): HA 4.731 4.731 4.568 0.163 RESID 177 (N): C 173.079 173.079 175.328 -2.249 RESID 177 (N): CA 52.423 52.423 54.206 -1.783 RESID 177 (N): CB 39.418 39.418 38.353 1.065 RESID 177 (N): H 7.181 7.181 8.341 -1.160 RESID 178 (N): N 117.997 117.997 117.807 0.190 RESID 178 (N): HA 4.367 4.367 5.113 -0.746 RESID 178 (N): CA 53.426 53.426 51.503 1.923 RESID 178 (N): CB 38.787 38.787 40.103 -1.316 RESID 178 (N): H 9.052 9.052 8.032 1.020 RESID 179 (P): HA 4.430 4.430 4.365 0.065 RESID 179 (P): C 177.073 177.073 175.472 1.601 RESID 179 (P): CA 62.810 62.810 62.602 0.207 RESID 179 (P): CB 31.286 31.286 31.985 -0.699 RESID 180 (L): N 123.894 123.894 125.130 -1.236 RESID 180 (L): HA 4.309 4.309 4.811 -0.502 RESID 180 (L): C 174.352 174.352 175.038 -0.686 RESID 180 (L): CA 51.976 51.976 51.069 0.907 RESID 180 (L): CB 43.561 43.561 43.811 -0.250 RESID 180 (L): H 7.873 7.873 8.323 -0.450 RESID 181 (P): HA 4.406 4.406 4.654 -0.248 RESID 181 (P): C 178.584 178.584 177.519 1.065 RESID 181 (P): CA 63.248 63.248 62.129 1.119 RESID 181 (P): CB 32.570 32.570 32.641 -0.071 RESID 182 (R): N 126.222 126.222 119.805 6.417 RESID 182 (R): HA 3.709 3.709 4.034 -0.325 RESID 182 (R): C 179.685 179.685 178.266 1.419 RESID 182 (R): CA 60.639 60.639 59.132 1.507 RESID 182 (R): CB 29.946 29.946 29.947 -0.001 RESID 182 (R): H 9.236 9.236 8.748 0.488 RESID 183 (E): N 117.101 117.101 116.590 0.511 RESID 183 (E): HA 4.152 4.152 4.143 0.009 RESID 183 (E): C 176.838 176.838 177.031 -0.193 RESID 183 (E): CA 58.799 58.799 58.328 0.471 RESID 183 (E): CB 28.263 28.263 29.117 -0.854 RESID 183 (E): H 9.859 9.859 8.469 1.390 RESID 184 (R): N 117.188 117.188 118.249 -1.061 RESID 184 (R): HA 4.338 4.338 4.663 -0.325 RESID 184 (R): C 175.299 175.299 175.394 -0.095 RESID 184 (R): CA 55.164 55.164 54.756 0.408 RESID 184 (R): CB 30.712 30.712 31.160 -0.449 RESID 184 (R): H 7.453 7.453 7.626 -0.173 RESID 185 (T): N 118.284 118.284 116.839 1.445 RESID 185 (T): HA 3.847 3.847 4.571 -0.724 RESID 185 (T): C 172.217 172.217 172.255 -0.038 RESID 185 (T): CA 62.037 62.037 59.678 2.359 RESID 185 (T): CB 69.518 69.518 70.152 -0.634 RESID 185 (T): H 7.395 7.395 7.228 0.167 RESID 186 (P): HA 4.127 4.127 4.525 -0.398 RESID 186 (P): CA 62.876 62.876 61.624 1.252 RESID 186 (P): CB 32.646 32.646 31.597 1.049 RESID 187 (F): N 125.626 125.626 116.919 8.707 RESID 187 (F): HA 4.051 4.051 4.309 -0.258 RESID 187 (F): C 178.110 178.110 174.507 3.603 RESID 187 (F): CA 62.064 62.064 59.037 3.027 RESID 187 (F): CB 38.873 38.873 37.931 0.942 RESID 187 (F): H 8.787 8.787 8.288 0.499 RESID 188 (A): N 118.568 118.568 121.780 -3.212 RESID 188 (A): HA 4.076 4.076 4.358 -0.282 RESID 188 (A): C 178.312 178.312 178.746 -0.434 RESID 188 (A): CA 54.355 54.355 52.775 1.581 RESID 188 (A): CB 18.958 18.958 19.295 -0.337 RESID 188 (A): H 9.102 9.102 7.173 1.929 RESID 189 (L): N 109.912 109.912 120.088 -10.176 RESID 189 (L): HA 4.397 4.397 3.964 0.433 RESID 189 (L): C 177.467 177.467 178.957 -1.490 RESID 189 (L): CA 53.435 53.435 57.431 -3.996 RESID 189 (L): CB 41.928 41.928 41.561 0.367 RESID 189 (L): H 7.448 7.448 7.739 -0.291 RESID 190 (Q): N 118.822 118.822 116.025 2.797 RESID 190 (Q): HA 4.063 4.063 4.102 -0.039 RESID 190 (Q): C 176.574 176.574 176.557 0.017 RESID 190 (Q): CA 57.898 57.898 57.853 0.045 RESID 190 (Q): CB 28.201 28.201 28.712 -0.511 RESID 190 (Q): H 7.589 7.589 8.336 -0.747 RESID 191 (T): N 107.881 107.881 110.363 -2.482 RESID 191 (T): HA 4.267 4.267 4.552 -0.285 RESID 191 (T): C 173.935 173.935 173.463 0.472 RESID 191 (T): CA 61.435 61.435 61.333 0.102 RESID 191 (T): CB 68.910 68.910 69.455 -0.545 RESID 191 (T): H 7.378 7.378 7.521 -0.143 RESID 192 (I): N 120.903 120.903 121.013 -0.110 RESID 192 (I): HA 4.156 4.156 4.254 -0.098 RESID 192 (I): C 175.244 175.244 175.517 -0.273 RESID 192 (I): CA 60.808 60.808 59.712 1.096 RESID 192 (I): CB 39.705 39.705 41.352 -1.647 RESID 192 (I): H 7.247 7.247 7.868 -0.621 RESID 193 (N): N 123.645 123.645 123.342 0.303 RESID 193 (N): HA 4.434 4.434 4.605 -0.171 RESID 193 (N): C 173.775 173.775 174.533 -0.758 RESID 193 (N): CA 54.222 54.222 52.992 1.230 RESID 193 (N): CB 38.172 38.172 36.925 1.247 RESID 193 (N): H 8.491 8.491 8.778 -0.287 RESID 194 (A): N 123.573 123.573 122.854 0.719 RESID 194 (A): HA 4.610 4.610 4.242 0.368 RESID 194 (A): C 177.967 177.967 176.932 1.035 RESID 194 (A): CA 50.876 50.876 52.255 -1.379 RESID 194 (A): CB 20.142 20.142 19.927 0.215 RESID 194 (A): H 8.028 8.028 8.126 -0.098 RESID 195 (L): N 120.688 120.688 123.995 -3.307 RESID 195 (L): HA 4.538 4.538 4.498 0.040 RESID 195 (L): C 175.857 175.857 175.704 0.153 RESID 195 (L): CA 53.843 53.843 54.601 -0.758 RESID 195 (L): CB 44.325 44.325 42.847 1.478 RESID 195 (L): H 8.592 8.592 8.041 0.551 RESID 196 (E): N 125.671 125.671 125.030 0.641 RESID 196 (E): HA 4.751 4.751 4.568 0.183 RESID 196 (E): C 175.517 175.517 176.097 -0.580 RESID 196 (E): CA 54.873 54.873 55.849 -0.976 RESID 196 (E): CB 30.224 30.224 31.528 -1.304 RESID 196 (E): H 9.179 9.179 8.947 0.232 RESID 197 (E): N 126.907 126.907 123.648 3.259 RESID 197 (E): HA 2.522 2.522 3.702 -1.180 RESID 197 (E): C 175.709 175.709 176.574 -0.865 RESID 197 (E): CA 58.585 58.585 56.958 1.627 RESID 197 (E): CB 30.408 30.408 30.324 0.084 RESID 197 (E): H 7.843 7.843 8.736 -0.893 RESID 198 (E): N 113.112 113.112 118.603 -5.491 RESID 198 (E): HA 3.993 3.993 4.358 -0.365 RESID 198 (E): C 176.498 176.498 176.097 0.401 RESID 198 (E): CA 56.136 56.136 56.419 -0.283 RESID 198 (E): CB 29.577 29.577 29.701 -0.124 RESID 198 (E): H 8.501 8.501 8.227 0.274 RESID 199 (S): N 114.023 114.023 115.167 -1.144 RESID 199 (S): HA 4.401 4.401 4.695 -0.294 RESID 199 (S): C 177.207 177.207 174.852 2.355 RESID 199 (S): CA 57.608 57.608 56.637 0.971 RESID 199 (S): CB 64.481 64.481 65.149 -0.668 RESID 199 (S): H 7.582 7.582 7.740 -0.159 RESID 200 (R): HA 4.259 4.259 4.209 0.050 RESID 200 (R): C 177.821 177.821 177.330 0.491 RESID 200 (R): CA 58.348 58.348 58.179 0.169 RESID 200 (R): CB 29.678 29.678 30.237 -0.559 RESID 201 (G): N 105.077 105.077 107.725 -2.648 RESID 201 (G): C 174.646 174.646 174.327 0.319 RESID 201 (G): CA 44.950 44.950 44.210 0.740 RESID 201 (G): H 8.590 8.590 8.643 -0.053 RESID 202 (F): N 122.148 122.148 122.579 -0.431 RESID 202 (F): HA 4.500 4.500 4.880 -0.380 RESID 202 (F): C 172.781 172.781 174.175 -1.394 RESID 202 (F): CA 62.397 62.397 58.941 3.456 RESID 202 (F): CB 36.737 36.737 37.407 -0.670 RESID 202 (F): H 7.728 7.728 7.653 0.075 RESID 203 (P): HA 3.841 3.841 3.752 0.089 RESID 203 (P): C 178.972 178.972 178.600 0.372 RESID 203 (P): CA 66.509 66.509 65.004 1.505 RESID 203 (P): CB 30.921 30.921 30.695 0.226 RESID 204 (T): N 111.604 111.604 114.384 -2.780 RESID 204 (T): HA 4.007 4.007 3.818 0.189 RESID 204 (T): C 176.296 176.296 176.108 0.188 RESID 204 (T): CA 65.322 65.322 67.360 -2.038 RESID 204 (T): CB 68.767 68.767 68.502 0.265 RESID 204 (T): H 7.187 7.187 8.062 -0.875 RESID 205 (Q): N 122.378 122.378 120.163 2.215 RESID 205 (Q): HA 3.872 3.872 3.775 0.097 RESID 205 (Q): C 178.210 178.210 177.908 0.302 RESID 205 (Q): CA 58.788 58.788 58.945 -0.157 RESID 205 (Q): CB 28.369 28.369 28.154 0.215 RESID 205 (Q): H 7.980 7.980 7.396 0.584 RESID 206 (V): N 118.057 118.057 117.790 0.267 RESID 206 (V): HA 3.007 3.007 2.773 0.234 RESID 206 (V): C 177.447 177.447 177.298 0.149 RESID 206 (V): CA 66.858 66.858 65.490 1.368 RESID 206 (V): CB 31.341 31.341 31.127 0.214 RESID 206 (V): H 7.762 7.762 7.341 0.421 RESID 207 (E): N 116.714 116.714 118.265 -1.551 RESID 207 (E): HA 3.834 3.834 3.738 0.096 RESID 207 (E): C 178.298 178.298 177.730 0.568 RESID 207 (E): CA 58.871 58.871 58.511 0.360 RESID 207 (E): CB 29.666 29.666 29.392 0.274 RESID 207 (E): H 7.250 7.250 7.123 0.127 RESID 208 (R): N 115.850 115.850 118.095 -2.245 RESID 208 (R): HA 3.965 3.965 3.949 0.016 RESID 208 (R): C 178.192 178.192 178.823 -0.631 RESID 208 (R): CA 58.301 58.301 57.900 0.401 RESID 208 (R): CB 30.529 30.529 29.934 0.595 RESID 208 (R): H 7.682 7.682 8.016 -0.334 RESID 209 (I): N 117.625 117.625 118.342 -0.717 RESID 209 (I): HA 3.590 3.590 3.498 0.092 RESID 209 (I): C 177.825 177.825 176.604 1.221 RESID 209 (I): CA 63.884 63.884 64.196 -0.312 RESID 209 (I): CB 38.937 38.937 37.393 1.544 RESID 209 (I): H 7.666 7.666 7.882 -0.216 RESID 210 (F): N 117.262 117.262 116.168 1.094 RESID 210 (F): HA 3.326 3.326 3.440 -0.114 RESID 210 (F): C 176.470 176.470 174.138 2.332 RESID 210 (F): CA 57.305 57.305 54.698 2.607 RESID 210 (F): CB 36.280 36.280 35.743 0.537 RESID 210 (F): H 7.261 7.261 6.238 1.023 RESID 211 (Q): N 121.574 121.574 119.233 2.341 RESID 211 (Q): HA 4.387 4.387 4.700 -0.313 RESID 211 (Q): C 177.577 177.577 176.139 1.438 RESID 211 (Q): CA 55.401 55.401 53.855 1.546 RESID 211 (Q): CB 30.834 30.834 32.116 -1.282 RESID 211 (Q): H 7.556 7.556 7.540 0.016 RESID 212 (E): N 128.757 128.757 125.436 3.321 RESID 212 (E): HA 4.370 4.370 4.139 0.231 RESID 212 (E): C 178.432 178.432 177.980 0.452 RESID 212 (E): CA 59.697 59.697 60.461 -0.764 RESID 212 (E): CB 29.498 29.498 29.275 0.223 RESID 212 (E): H 9.446 9.446 9.129 0.317 RESID 213 (S): N 112.711 112.711 114.018 -1.307 RESID 213 (S): HA 4.218 4.218 4.284 -0.066 RESID 213 (S): C 177.218 177.218 176.573 0.645 RESID 213 (S): CA 61.335 61.335 60.853 0.482 RESID 213 (S): CB 61.683 61.683 62.895 -1.212 RESID 213 (S): H 9.131 9.131 8.650 0.481 RESID 214 (V): N 124.019 124.019 120.588 3.431 RESID 214 (V): HA 3.996 3.996 4.137 -0.141 RESID 214 (V): C 177.443 177.443 176.766 0.677 RESID 214 (V): CA 65.703 65.703 64.577 1.126 RESID 214 (V): CB 32.043 32.043 32.382 -0.339 RESID 214 (V): H 6.995 6.995 8.140 -1.145 RESID 215 (Y): N 120.541 120.541 122.033 -1.492 RESID 215 (Y): HA 3.784 3.784 4.229 -0.445 RESID 215 (Y): C 176.586 176.586 177.080 -0.494 RESID 215 (Y): CA 62.223 62.223 59.900 2.323 RESID 215 (Y): CB 37.549 37.549 38.021 -0.472 RESID 215 (Y): H 8.264 8.264 8.763 -0.499 RESID 216 (K): N 116.192 116.192 118.536 -2.344 RESID 216 (K): HA 3.807 3.807 3.821 -0.014 RESID 216 (K): C 179.735 179.735 178.713 1.022 RESID 216 (K): CA 59.393 59.393 59.807 -0.414 RESID 216 (K): CB 32.062 32.062 31.551 0.511 RESID 216 (K): H 8.624 8.624 8.122 0.502 RESID 217 (T): N 117.779 117.779 116.770 1.009 RESID 217 (T): HA 3.982 3.982 3.898 0.084 RESID 217 (T): C 176.848 176.848 176.942 -0.094 RESID 217 (T): CA 66.991 66.991 65.980 1.011 RESID 217 (T): CB 68.827 68.827 68.252 0.575 RESID 217 (T): H 7.903 7.903 8.182 -0.279 RESID 218 (Q): N 121.033 121.033 119.130 1.903 RESID 218 (Q): HA 4.433 4.433 3.882 0.551 RESID 218 (Q): C 177.595 177.595 178.259 -0.664 RESID 218 (Q): CA 58.005 58.005 59.437 -1.432 RESID 218 (Q): H 8.594 8.594 7.724 0.870 RESID 219 (Q): N 120.078 120.078 119.527 0.551 RESID 219 (Q): HA 2.580 2.580 4.052 -1.472 RESID 219 (Q): C 177.808 177.808 178.270 -0.462 RESID 219 (Q): CA 58.582 58.582 58.753 -0.171 RESID 219 (Q): CB 28.480 28.480 27.806 0.674 RESID 219 (Q): H 8.707 8.707 7.876 0.831 RESID 220 (T): N 115.867 115.867 116.882 -1.015 RESID 220 (T): HA 3.797 3.797 4.025 -0.228 RESID 220 (T): C 175.779 175.779 177.082 -1.303 RESID 220 (T): CA 66.862 66.862 66.506 0.356 RESID 220 (T): CB 68.842 68.842 68.567 0.275 RESID 220 (T): H 7.714 7.714 8.195 -0.481 RESID 221 (I): N 122.715 122.715 120.919 1.796 RESID 221 (I): HA 3.736 3.736 3.876 -0.140 RESID 221 (I): C 179.258 179.258 176.912 2.346 RESID 221 (I): CA 64.899 64.899 64.387 0.512 RESID 221 (I): CB 38.134 38.134 37.756 0.378 RESID 221 (I): H 7.260 7.260 8.285 -1.025 RESID 222 (W): N 124.800 124.800 122.247 2.553 RESID 222 (W): HA 3.177 3.177 3.641 -0.464 RESID 222 (W): C 177.809 177.809 177.305 0.504 RESID 222 (W): CA 61.153 61.153 60.066 1.087 RESID 222 (W): CB 26.892 26.892 29.375 -2.483 RESID 222 (W): H 8.346 8.346 7.689 0.657 RESID 223 (K): N 119.636 119.636 117.563 2.073 RESID 223 (K): HA 2.986 2.986 3.765 -0.779 RESID 223 (K): C 178.715 178.715 178.834 -0.119 RESID 223 (K): CA 59.402 59.402 58.814 0.588 RESID 223 (K): CB 32.206 32.206 31.434 0.772 RESID 223 (K): H 8.452 8.452 8.056 0.396 RESID 224 (E): N 117.296 117.296 118.794 -1.498 RESID 224 (E): HA 4.000 4.000 4.072 -0.072 RESID 224 (E): C 178.927 178.927 178.442 0.485 RESID 224 (E): CA 58.614 58.614 59.281 -0.667 RESID 224 (E): CB 29.631 29.631 29.383 0.248 RESID 224 (E): H 7.671 7.671 7.720 -0.049 RESID 225 (T): N 112.447 112.447 113.308 -0.861 RESID 225 (T): HA 4.154 4.154 4.195 -0.041 RESID 225 (T): C 176.056 176.056 176.299 -0.243 RESID 225 (T): CA 64.515 64.515 64.076 0.439 RESID 225 (T): CB 69.687 69.687 68.663 1.024 RESID 225 (T): H 7.949 7.949 7.669 0.280 RESID 226 (R): N 120.816 120.816 119.603 1.213 RESID 226 (R): HA 4.017 4.017 4.152 -0.135 RESID 226 (R): C 177.150 177.150 177.867 -0.717 RESID 226 (R): CA 56.576 56.576 58.718 -2.142 RESID 226 (R): CB 29.396 29.396 30.110 -0.715 RESID 226 (R): H 7.706 7.706 7.228 0.478 RESID 227 (N): N 117.114 117.114 119.437 -2.323 RESID 227 (N): HA 4.503 4.503 4.595 -0.092 RESID 227 (N): C 175.792 175.792 177.177 -1.385 RESID 227 (N): CA 54.251 54.251 55.651 -1.400 RESID 227 (N): CB 38.374 38.374 39.350 -0.976 RESID 227 (N): H 7.918 7.918 7.676 0.242 RESID 228 (M): N 118.843 118.843 118.427 0.416 RESID 228 (M): HA 4.364 4.364 4.165 0.199 RESID 228 (M): C 176.832 176.832 177.907 -1.075 RESID 228 (M): CA 56.543 56.543 59.241 -2.698 RESID 228 (M): CB 32.819 32.819 32.621 0.198 RESID 228 (M): H 7.867 7.867 7.800 0.067 RESID 229 (V): N 119.761 119.761 115.833 3.928 RESID 229 (V): HA 3.970 3.970 3.931 0.039 RESID 229 (V): C 176.577 176.577 178.197 -1.620 RESID 229 (V): CA 63.330 63.330 65.353 -2.023 RESID 229 (V): CB 32.487 32.487 31.455 1.032 RESID 229 (V): H 7.869 7.869 7.426 0.443 RESID 230 (Q): N 122.017 122.017 118.528 3.489 RESID 230 (Q): HA 4.254 4.254 4.161 0.093 RESID 230 (Q): CA 56.242 56.242 57.818 -1.576 RESID 230 (Q): CB 29.082 29.082 28.533 0.549 RESID 230 (Q): H 8.268 8.268 7.680 0.588 RESID 231 (R): HA 4.303 4.303 4.407 -0.104 RESID 231 (R): C 176.603 176.603 176.900 -0.297 RESID 231 (R): CA 56.628 56.628 57.581 -0.953 RESID 232 (Q): N 118.383 118.383 116.858 1.525 RESID 232 (Q): HA 4.229 4.229 4.569 -0.340 RESID 232 (Q): C 175.761 175.761 174.343 1.418 RESID 232 (Q): CA 56.467 56.467 55.715 0.752 RESID 232 (Q): CB 28.828 28.828 29.803 -0.976 RESID 232 (Q): H 8.440 8.440 7.915 0.525 RESID 233 (F): N 120.873 120.873 119.949 0.924 RESID 233 (F): HA 4.622 4.622 4.627 -0.005 RESID 233 (F): C 174.973 174.973 172.966 2.007 RESID 233 (F): CA 57.700 57.700 57.385 0.315 RESID 233 (F): CB 39.624 39.624 42.004 -2.380 RESID 233 (F): H 8.246 8.246 7.893 0.353 RESID 234 (I): N 123.474 123.474 118.990 4.484 RESID 234 (I): HA 4.104 4.104 4.355 -0.251 RESID 234 (I): C 174.487 174.487 174.810 -0.323 RESID 234 (I): CA 60.915 60.915 59.050 1.865 RESID 234 (I): CB 38.948 38.948 40.612 -1.664 RESID 234 (I): H 7.993 7.993 7.587 0.406 N HA C CA CB H RESID 72 (L): 0.720 -0.102 0.192 -0.480 -0.090 0.160 RESID 73 (G): 0.605 ----- 0.873 0.266 ----- 0.371 RESID 74 (S): -1.614 -0.022 1.140 1.044 -1.741 -0.029 RESID 75 (E): 0.491 0.228 0.980 -0.881 -0.027 0.140 RESID 76 (E): -3.076 -0.285 0.139 0.828 -0.142 -0.272 RESID 77 (V): -3.109 -0.417 -0.761 0.029 -0.338 -0.110 RESID 78 (F): 7.151 -0.798 0.989 -0.726 -0.028 -0.086 RESID 79 (L): 7.831 0.300 0.282 -1.081 -0.482 0.077 RESID 80 (K): -4.241 -0.096 0.135 2.553 -2.979 0.322 RESID 81 (F): -6.593 1.750 -0.154 -1.509 2.113 -0.906 RESID 82 (V): ----- 0.558 2.989 1.350 1.413 -0.017 RESID 83 (I): -2.405 0.811 0.043 0.742 0.661 1.407 RESID 84 (L): 1.948 0.372 -0.290 -0.473 0.967 2.160 RESID 85 (H): ----- 0.677 -0.900 -1.360 3.174 0.724 RESID 86 (A): 1.938 -0.041 3.937 1.228 -1.916 1.329 RESID 87 (E): 9.848 0.102 2.872 2.032 -0.325 1.087 RESID 88 (D): -0.150 0.155 -0.901 0.601 -0.229 0.865 RESID 89 (D): -1.168 0.559 -0.196 0.543 2.082 0.223 RESID 90 (T): 3.042 -0.279 -1.077 3.723 0.573 -0.267 RESID 91 (D): -1.130 -0.103 0.937 0.405 -0.954 0.232 RESID 92 (E): 4.001 0.653 -0.585 -1.450 0.356 -0.353 RESID 93 (A): -0.289 -0.275 -0.640 0.436 -0.464 0.703 RESID 94 (L): -0.082 -0.236 -0.140 0.303 0.942 0.849 RESID 95 (R): 0.332 -0.036 1.110 1.469 -0.076 -0.520 RESID 96 (V): 1.163 -0.358 -0.376 0.744 -0.669 0.241 RESID 97 (Q): 1.983 -0.239 -0.605 1.163 0.005 0.551 RESID 98 (N): -1.182 -0.079 -0.741 0.659 -1.095 0.423 RESID 99 (L): 2.923 -0.078 1.604 1.254 0.666 0.118 RESID 100 (L): -3.556 -0.234 0.603 0.450 -0.741 -0.309 RESID 101 (Q): -1.800 -0.134 2.484 2.568 2.753 0.620 RESID 102 (D): -3.364 0.019 1.605 1.691 -1.292 0.688 RESID 103 (D): -1.150 0.401 0.727 0.178 -0.661 -0.352 RESID 104 (F): -3.090 0.006 -0.105 1.115 0.113 -0.046 RESID 105 (G): -1.272 ----- -0.042 2.249 ----- -1.115 RESID 106 (I): 1.191 -0.284 -1.729 0.394 1.390 0.304 RESID 107 (K): -3.625 -0.194 ----- 0.602 2.310 0.448 RESID 108 (P): ----- 0.229 -1.223 -0.734 2.292 ----- RESID 109 (G): 1.668 ----- -1.212 -0.443 ----- -0.241 RESID 110 (I): -9.027 0.323 1.389 0.585 1.776 -1.022 RESID 111 (I): -4.557 0.837 1.268 0.643 -1.091 0.245 RESID 112 (F): 0.518 0.021 1.667 0.745 0.878 1.367 RESID 113 (A): ----- -0.159 ----- 0.980 0.869 1.327 RESID 114 (E): ----- -0.053 -0.349 0.140 -0.557 -0.230 RESID 115 (M): -0.120 -0.048 -1.288 -0.469 -1.329 0.008 RESID 116 (P): ----- -0.102 -0.196 -0.339 -0.273 ----- RESID 117 (H): ----- 0.456 -0.200 -1.715 -0.219 0.342 RESID 118 (G): 3.245 ----- ----- 1.093 ----- 1.062 RESID 119 (R): -1.957 ----- ----- ----- ----- -0.242 RESID 120 (Q): ----- ----- ----- ----- 0.667 -0.131 RESID 121 (H): ----- -0.163 ----- 0.792 -1.818 ----- RESID 122 (L): -1.336 -0.727 ----- 0.514 2.014 -0.496 RESID 123 (Q): 0.621 ----- ----- ----- 0.315 -0.016 RESID 124 (N): ----- -0.981 ----- ----- ----- ----- RESID 125 (L): ----- -0.605 0.604 -0.598 -1.871 ----- RESID 126 (D): -0.448 0.005 2.327 0.997 0.465 -0.567 RESID 127 (D): ----- 0.119 ----- 0.501 -0.439 ----- RESID 128 (A): ----- -0.252 ----- -0.547 -0.600 ----- RESID 129 (V): -1.659 1.305 ----- 0.288 3.203 -0.150 RESID 130 (N): ----- -0.550 ----- ----- 0.305 -0.241 RESID 131 (G): ----- ----- -0.441 -0.549 ----- ----- RESID 132 (S): -1.329 0.291 0.090 -1.335 2.150 0.604 RESID 133 (A): -0.268 -0.018 1.947 1.808 -1.150 -1.548 RESID 134 (W): 1.259 0.742 3.067 2.222 -0.298 0.279 RESID 135 (T): 11.177 -0.039 -0.687 1.929 -1.608 0.343 RESID 136 (I): 2.097 0.140 -0.357 0.417 3.736 1.137 RESID 137 (L): -2.008 0.425 -2.142 -1.361 -0.304 0.676 RESID 138 (L): 0.514 0.266 -1.981 0.766 0.747 0.158 RESID 139 (L): -4.320 -0.734 -1.351 1.533 -0.585 0.649 RESID 140 (T): -1.725 0.291 0.823 -0.728 1.318 -0.640 RESID 141 (E): -2.027 0.271 1.776 -1.032 -0.690 0.546 RESID 142 (N): 1.847 -0.131 -0.021 1.218 -0.370 -0.118 RESID 143 (F): -5.491 0.020 0.966 1.705 0.891 -0.134 RESID 144 (L): -0.922 0.108 -1.490 -1.393 1.422 -0.729 RESID 145 (R): -1.131 -0.063 -1.588 -0.075 1.839 -0.334 RESID 146 (D): -6.026 0.526 -0.613 -1.448 2.049 0.409 RESID 147 (T): 1.247 0.341 0.936 0.732 -0.050 0.271 RESID 148 (W): -1.163 -0.008 -1.024 -1.168 1.359 -0.111 RESID 149 (C): -6.364 0.147 -1.912 -3.474 -1.153 -0.478 RESID 150 (N): -0.454 0.687 -2.126 -2.226 2.643 0.010 RESID 151 (F): 2.453 -0.981 ----- 3.750 -0.679 -0.651 RESID 152 (Q): -9.693 0.083 -2.134 -1.491 -1.276 -0.020 RESID 153 (F): 0.854 0.013 -0.447 -1.933 -2.090 -0.692 RESID 154 (Y): 1.633 -0.052 0.331 1.984 -0.954 0.294 RESID 155 (T): -1.163 -0.325 1.149 4.058 0.619 0.385 RESID 156 (S): 3.409 0.346 1.383 0.933 0.192 1.243 RESID 157 (L): 8.521 -0.546 0.361 1.762 -0.515 0.640 RESID 158 (M): -3.926 0.600 1.908 -1.148 ----- 0.660 RESID 159 (N): 1.989 0.054 -0.429 0.110 -1.498 0.671 RESID 160 (S): -0.688 0.299 4.706 1.079 -0.491 -0.041 RESID 161 (V): 5.174 -0.221 -0.078 1.769 -0.012 1.426 RESID 162 (N): -3.525 -0.002 -0.752 0.225 0.173 0.564 RESID 163 (R): -0.677 0.340 0.461 0.616 0.350 0.383 RESID 164 (Q): -4.180 0.465 -0.832 -2.282 0.969 1.281 RESID 165 (H): -2.947 -0.372 2.263 1.152 2.971 -0.729 RESID 166 (K): 5.764 -0.338 1.351 3.953 -0.166 0.818 RESID 167 (Y): -7.650 0.995 -3.607 -2.963 0.367 1.118 RESID 168 (N): 11.295 0.707 0.335 0.499 3.212 -0.187 RESID 169 (S): 2.081 0.188 -0.776 1.431 0.238 -0.534 RESID 170 (V): -1.448 0.609 0.918 -1.351 0.074 -0.453 RESID 171 (I): -4.863 0.030 0.984 -1.283 -0.836 -0.072 RESID 172 (P): ----- -0.155 -1.178 0.329 0.586 ----- RESID 173 (M): -2.530 0.626 -1.216 -1.378 1.308 0.657 RESID 174 (R): 4.244 0.113 0.169 0.110 -0.529 0.008 RESID 175 (P): ----- -0.037 -1.362 -0.135 0.716 ----- RESID 176 (L): -4.783 -0.947 -0.861 1.644 3.018 -0.286 RESID 177 (N): -7.909 0.163 -2.249 -1.783 1.065 -1.160 RESID 178 (N): 0.190 -0.746 ----- 1.923 -1.316 1.020 RESID 179 (P): ----- 0.065 1.601 0.207 -0.699 ----- RESID 180 (L): -1.236 -0.502 -0.686 0.907 -0.250 -0.450 RESID 181 (P): ----- -0.248 1.065 1.119 -0.071 ----- RESID 182 (R): 6.417 -0.325 1.419 1.507 -0.001 0.488 RESID 183 (E): 0.511 0.009 -0.193 0.471 -0.854 1.390 RESID 184 (R): -1.061 -0.325 -0.095 0.408 -0.449 -0.173 RESID 185 (T): 1.445 -0.724 -0.038 2.359 -0.634 0.167 RESID 186 (P): ----- -0.398 ----- 1.252 1.049 ----- RESID 187 (F): 8.707 -0.258 3.603 3.027 0.942 0.499 RESID 188 (A): -3.212 -0.282 -0.434 1.581 -0.337 1.929 RESID 189 (L): -10.176 0.433 -1.490 -3.996 0.367 -0.291 RESID 190 (Q): 2.797 -0.039 0.017 0.045 -0.511 -0.747 RESID 191 (T): -2.482 -0.285 0.472 0.102 -0.545 -0.143 RESID 192 (I): -0.110 -0.098 -0.273 1.096 -1.647 -0.621 RESID 193 (N): 0.303 -0.171 -0.758 1.230 1.247 -0.287 RESID 194 (A): 0.719 0.368 1.035 -1.379 0.215 -0.098 RESID 195 (L): -3.307 0.040 0.153 -0.758 1.478 0.551 RESID 196 (E): 0.641 0.183 -0.580 -0.976 -1.304 0.232 RESID 197 (E): 3.259 -1.180 -0.865 1.627 0.084 -0.893 RESID 198 (E): -5.491 -0.365 0.401 -0.283 -0.124 0.274 RESID 199 (S): -1.144 -0.294 2.355 0.971 -0.668 -0.159 RESID 200 (R): ----- 0.050 0.491 0.169 -0.559 ----- RESID 201 (G): -2.648 ----- 0.319 0.740 ----- -0.053 RESID 202 (F): -0.431 -0.380 -1.394 3.456 -0.670 0.075 RESID 203 (P): ----- 0.089 0.372 1.505 0.226 ----- RESID 204 (T): -2.780 0.189 0.188 -2.038 0.265 -0.875 RESID 205 (Q): 2.215 0.097 0.302 -0.157 0.215 0.584 RESID 206 (V): 0.267 0.234 0.149 1.368 0.214 0.421 RESID 207 (E): -1.551 0.096 0.568 0.360 0.274 0.127 RESID 208 (R): -2.245 0.016 -0.631 0.401 0.595 -0.334 RESID 209 (I): -0.717 0.092 1.221 -0.312 1.544 -0.216 RESID 210 (F): 1.094 -0.114 2.332 2.607 0.537 1.023 RESID 211 (Q): 2.341 -0.313 1.438 1.546 -1.282 0.016 RESID 212 (E): 3.321 0.231 0.452 -0.764 0.223 0.317 RESID 213 (S): -1.307 -0.066 0.645 0.482 -1.212 0.481 RESID 214 (V): 3.431 -0.141 0.677 1.126 -0.339 -1.145 RESID 215 (Y): -1.492 -0.445 -0.494 2.323 -0.472 -0.499 RESID 216 (K): -2.344 -0.014 1.022 -0.414 0.511 0.502 RESID 217 (T): 1.009 0.084 -0.094 1.011 0.575 -0.279 RESID 218 (Q): 1.903 0.551 -0.664 -1.432 ----- 0.870 RESID 219 (Q): 0.551 -1.472 -0.462 -0.171 0.674 0.831 RESID 220 (T): -1.015 -0.228 -1.303 0.356 0.275 -0.481 RESID 221 (I): 1.796 -0.140 2.346 0.512 0.378 -1.025 RESID 222 (W): 2.553 -0.464 0.504 1.087 -2.483 0.657 RESID 223 (K): 2.073 -0.779 -0.119 0.588 0.772 0.396 RESID 224 (E): -1.498 -0.072 0.485 -0.667 0.248 -0.049 RESID 225 (T): -0.861 -0.041 -0.243 0.439 1.024 0.280 RESID 226 (R): 1.213 -0.135 -0.717 -2.142 -0.715 0.478 RESID 227 (N): -2.323 -0.092 -1.385 -1.400 -0.976 0.242 RESID 228 (M): 0.416 0.199 -1.075 -2.698 0.198 0.067 RESID 229 (V): 3.928 0.039 -1.620 -2.023 1.032 0.443 RESID 230 (Q): 3.489 0.093 ----- -1.576 0.549 0.588 RESID 231 (R): ----- -0.104 -0.297 -0.953 ----- ----- RESID 232 (Q): 1.525 -0.340 1.418 0.752 -0.976 0.525 RESID 233 (F): 0.924 -0.005 2.007 0.315 -2.380 0.353 RESID 234 (I): 4.484 -0.251 -0.323 1.865 -1.664 0.406 DATA CS_STAT_INFO N RMS: 3.678 ppm Count: 140 Average Difference: 0.145 +/- 3.688 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 167 Average Difference: 0.019 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 1.318 ppm Count: 147 Average Difference: -0.165 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.461 ppm Count: 159 Average Difference: -0.326 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 153 Average Difference: -0.132 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 147 Average Difference: -0.166 +/- 0.636 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.569 -0.101 RESID 71 (P): C 176.962 176.962 176.089 0.873 RESID 71 (P): CA 63.105 63.105 62.502 0.603 RESID 71 (P): CB 32.338 32.338 32.909 -0.571 RESID 72 (L): N 122.020 122.020 121.921 0.099 RESID 72 (L): HA 4.351 4.351 4.471 -0.120 RESID 72 (L): C 177.920 177.920 177.955 -0.035 RESID 72 (L): CA 55.418 55.418 56.045 -0.627 RESID 72 (L): CB 42.186 42.186 42.020 0.166 RESID 72 (L): H 8.595 8.595 8.542 0.053 RESID 73 (G): N 110.197 110.197 107.323 2.874 RESID 73 (G): C 174.348 174.348 175.219 -0.871 RESID 73 (G): CA 45.334 45.334 44.454 0.880 RESID 73 (G): H 8.542 8.542 8.338 0.204 RESID 74 (S): N 115.475 115.475 115.988 -0.513 RESID 74 (S): HA 4.450 4.450 4.299 0.151 RESID 74 (S): C 174.565 174.565 174.259 0.306 RESID 74 (S): CA 58.570 58.570 59.129 -0.559 RESID 74 (S): CB 63.898 63.898 64.008 -0.110 RESID 74 (S): H 8.229 8.229 8.024 0.205 RESID 75 (E): N 122.107 122.107 120.909 1.198 RESID 75 (E): HA 4.368 4.368 4.387 -0.019 RESID 75 (E): C 176.281 176.281 175.999 0.282 RESID 75 (E): CA 56.552 56.552 56.282 0.270 RESID 75 (E): CB 30.276 30.276 30.724 -0.448 RESID 75 (E): H 8.566 8.566 8.415 0.151 RESID 76 (E): N 122.031 122.031 124.213 -2.182 RESID 76 (E): HA 4.438 4.438 4.668 -0.230 RESID 76 (E): C 175.709 175.709 175.039 0.670 RESID 76 (E): CA 56.644 56.644 55.954 0.690 RESID 76 (E): CB 30.639 30.639 31.467 -0.828 RESID 76 (E): H 8.454 8.454 8.665 -0.211 RESID 77 (V): N 121.821 121.821 124.104 -2.283 RESID 77 (V): HA 4.201 4.201 4.547 -0.346 RESID 77 (V): C 173.726 173.726 174.653 -0.927 RESID 77 (V): CA 61.275 61.275 61.478 -0.203 RESID 77 (V): CB 34.463 34.463 34.191 0.272 RESID 77 (V): H 8.307 8.307 8.488 -0.181 RESID 78 (F): N 127.881 127.881 122.044 5.837 RESID 78 (F): HA 3.830 3.830 4.446 -0.616 RESID 78 (F): C 175.289 175.289 174.896 0.393 RESID 78 (F): CA 55.571 55.571 57.722 -2.151 RESID 78 (F): CB 38.141 38.141 38.608 -0.467 RESID 78 (F): H 8.450 8.450 8.457 -0.007 RESID 79 (L): N 128.836 128.836 120.715 8.121 RESID 79 (L): HA 3.882 3.882 4.013 -0.131 RESID 79 (L): C 176.524 176.524 176.446 0.078 RESID 79 (L): CA 54.976 54.976 55.792 -0.816 RESID 79 (L): CB 42.313 42.313 42.701 -0.388 RESID 79 (L): H 7.563 7.563 7.476 0.087 RESID 80 (K): N 117.990 117.990 123.481 -5.491 RESID 80 (K): HA 4.242 4.242 4.185 0.057 RESID 80 (K): C 175.996 175.996 175.720 0.276 RESID 80 (K): CA 60.912 60.912 58.358 2.554 RESID 80 (K): CB 32.044 32.044 34.551 -2.507 RESID 80 (K): H 8.391 8.391 8.702 -0.311 RESID 81 (F): N 106.529 106.529 113.738 -7.209 RESID 81 (F): HA 6.391 6.391 4.690 1.701 RESID 81 (F): C 172.583 172.583 173.021 -0.438 RESID 81 (F): CA 55.220 55.220 56.693 -1.473 RESID 81 (F): CB 42.967 42.967 40.643 2.324 RESID 81 (F): H 6.761 6.761 7.659 -0.898 RESID 82 (V): HA 4.995 4.995 4.370 0.625 RESID 82 (V): C 176.693 176.693 174.212 2.481 RESID 82 (V): CA 60.222 60.222 59.571 0.651 RESID 82 (V): CB 36.508 36.508 34.731 1.777 RESID 82 (V): H 7.792 7.792 7.884 -0.092 RESID 83 (I): N 124.817 124.817 125.929 -1.112 RESID 83 (I): HA 4.943 4.943 4.243 0.700 RESID 83 (I): C 174.354 174.354 173.965 0.389 RESID 83 (I): CA 60.694 60.694 59.640 1.054 RESID 83 (I): CB 38.611 38.611 38.523 0.088 RESID 83 (I): H 9.025 9.025 7.691 1.334 RESID 84 (L): N 132.312 132.312 128.503 3.809 RESID 84 (L): HA 4.667 4.667 4.121 0.546 RESID 84 (L): C 175.232 175.232 175.401 -0.169 RESID 84 (L): CA 55.291 55.291 55.576 -0.285 RESID 84 (L): CB 42.706 42.706 42.077 0.629 RESID 84 (L): H 10.066 10.066 8.715 1.351 RESID 85 (H): HA 5.573 5.573 4.768 0.805 RESID 85 (H): C 172.642 172.642 173.042 -0.400 RESID 85 (H): CA 51.307 51.307 53.738 -2.431 RESID 85 (H): CB 34.598 34.598 32.403 2.195 RESID 85 (H): H 8.988 8.988 8.164 0.824 RESID 86 (A): N 123.524 123.524 122.189 1.335 RESID 86 (A): HA 4.543 4.543 4.803 -0.260 RESID 86 (A): C 181.404 181.404 177.398 4.006 RESID 86 (A): CA 51.443 51.443 50.500 0.943 RESID 86 (A): CB 18.995 18.995 21.607 -2.612 RESID 86 (A): H 9.436 9.436 8.260 1.176 RESID 87 (E): N 129.719 129.719 121.974 7.745 RESID 87 (E): HA 4.001 4.001 3.773 0.228 RESID 87 (E): C 179.956 179.956 177.842 2.114 RESID 87 (E): CA 61.029 61.029 59.257 1.772 RESID 87 (E): CB 29.373 29.373 29.166 0.206 RESID 87 (E): H 9.922 9.922 8.915 1.007 RESID 88 (D): N 117.980 117.980 120.297 -2.317 RESID 88 (D): HA 4.695 4.695 4.490 0.205 RESID 88 (D): C 175.596 175.596 176.683 -1.087 RESID 88 (D): CA 56.427 56.427 56.495 -0.069 RESID 88 (D): CB 40.671 40.671 41.362 -0.691 RESID 88 (D): H 9.212 9.212 8.589 0.623 RESID 89 (D): N 116.739 116.739 115.090 1.649 RESID 89 (D): HA 5.377 5.377 4.892 0.485 RESID 89 (D): C 175.723 175.723 175.535 0.188 RESID 89 (D): CA 53.345 53.345 52.874 0.471 RESID 89 (D): CB 41.907 41.907 39.499 2.408 RESID 89 (D): H 7.794 7.794 8.307 -0.513 RESID 90 (T): N 118.331 118.331 115.826 2.505 RESID 90 (T): HA 3.307 3.307 3.569 -0.262 RESID 90 (T): C 174.378 174.378 175.313 -0.935 RESID 90 (T): CA 68.635 68.635 65.893 2.742 RESID 90 (T): CB 69.205 69.205 68.707 0.498 RESID 90 (T): H 7.605 7.605 7.474 0.131 RESID 91 (D): N 119.419 119.419 119.606 -0.187 RESID 91 (D): HA 4.367 4.367 4.518 -0.151 RESID 91 (D): C 178.972 178.972 177.766 1.206 RESID 91 (D): CA 58.174 58.174 57.446 0.728 RESID 91 (D): CB 39.565 39.565 40.644 -1.079 RESID 91 (D): H 8.708 8.708 8.530 0.178 RESID 92 (E): N 124.598 124.598 121.330 3.268 RESID 92 (E): HA 4.626 4.626 4.105 0.521 RESID 92 (E): C 177.696 177.696 177.834 -0.138 RESID 92 (E): CA 57.870 57.870 59.217 -1.347 RESID 92 (E): CB 29.396 29.396 29.092 0.304 RESID 92 (E): H 7.833 7.833 8.158 -0.325 RESID 93 (A): N 121.509 121.509 122.187 -0.678 RESID 93 (A): HA 3.799 3.799 4.154 -0.355 RESID 93 (A): C 178.965 178.965 179.444 -0.479 RESID 93 (A): CA 55.630 55.630 55.148 0.482 RESID 93 (A): CB 17.944 17.944 18.578 -0.634 RESID 93 (A): H 8.407 8.407 7.927 0.480 RESID 94 (L): N 119.066 119.066 120.281 -1.215 RESID 94 (L): HA 4.017 4.017 4.249 -0.232 RESID 94 (L): C 178.508 178.508 178.177 0.331 RESID 94 (L): CA 57.768 57.768 57.602 0.166 RESID 94 (L): CB 42.130 42.130 41.350 0.780 RESID 94 (L): H 8.436 8.436 7.552 0.884 RESID 95 (R): N 120.555 120.555 120.089 0.466 RESID 95 (R): HA 3.992 3.992 3.943 0.049 RESID 95 (R): C 180.277 180.277 178.837 1.440 RESID 95 (R): CA 60.067 60.067 59.328 0.740 RESID 95 (R): CB 29.175 29.175 29.615 -0.440 RESID 95 (R): H 7.856 7.856 8.416 -0.560 RESID 96 (V): N 120.718 120.718 119.078 1.640 RESID 96 (V): HA 3.524 3.524 3.891 -0.367 RESID 96 (V): C 176.850 176.850 177.341 -0.491 RESID 96 (V): CA 66.850 66.850 65.904 0.946 RESID 96 (V): CB 31.434 31.434 31.771 -0.337 RESID 96 (V): H 8.248 8.248 8.006 0.242 RESID 97 (Q): N 121.635 121.635 119.591 2.044 RESID 97 (Q): HA 3.792 3.792 4.107 -0.315 RESID 97 (Q): C 177.862 177.862 178.598 -0.736 RESID 97 (Q): CA 60.233 60.233 58.963 1.270 RESID 97 (Q): CB 27.897 27.897 27.999 -0.102 RESID 97 (Q): H 8.973 8.973 8.185 0.788 RESID 98 (N): N 116.684 116.684 117.678 -0.994 RESID 98 (N): HA 4.526 4.526 4.780 -0.254 RESID 98 (N): C 176.429 176.429 176.812 -0.383 RESID 98 (N): CA 56.129 56.129 55.356 0.773 RESID 98 (N): CB 37.819 37.819 38.956 -1.137 RESID 98 (N): H 8.465 8.465 8.332 0.133 RESID 99 (L): N 122.785 122.785 119.346 3.439 RESID 99 (L): HA 4.342 4.342 4.438 -0.096 RESID 99 (L): C 179.296 179.296 178.288 1.008 RESID 99 (L): CA 58.282 58.282 56.963 1.319 RESID 99 (L): CB 43.059 43.059 42.458 0.601 RESID 99 (L): H 8.140 8.140 8.053 0.087 RESID 100 (L): N 117.443 117.443 120.517 -3.074 RESID 100 (L): HA 4.004 4.004 4.299 -0.295 RESID 100 (L): C 179.062 179.062 178.013 1.049 RESID 100 (L): CA 58.304 58.304 57.828 0.476 RESID 100 (L): CB 41.189 41.189 42.159 -0.970 RESID 100 (L): H 8.371 8.371 8.744 -0.373 RESID 101 (Q): N 114.953 114.953 115.547 -0.594 RESID 101 (Q): HA 4.187 4.187 4.345 -0.158 RESID 101 (Q): C 177.814 177.814 175.417 2.397 RESID 101 (Q): CA 59.512 59.512 56.387 3.125 RESID 101 (Q): CB 29.994 29.994 27.369 2.624 RESID 101 (Q): H 8.531 8.531 7.862 0.669 RESID 102 (D): N 117.937 117.937 120.030 -2.093 RESID 102 (D): HA 4.532 4.532 4.614 -0.082 RESID 102 (D): C 177.576 177.576 175.945 1.631 RESID 102 (D): CA 56.543 56.543 55.012 1.531 RESID 102 (D): CB 40.049 40.049 41.711 -1.662 RESID 102 (D): H 9.018 9.018 7.976 1.042 RESID 103 (D): N 118.802 118.802 119.784 -0.982 RESID 103 (D): HA 4.538 4.538 4.166 0.372 RESID 103 (D): C 178.115 178.115 177.278 0.837 RESID 103 (D): CA 56.612 56.612 56.512 0.100 RESID 103 (D): CB 39.856 39.856 40.699 -0.843 RESID 103 (D): H 7.950 7.950 8.311 -0.361 RESID 104 (F): N 112.778 112.778 115.273 -2.495 RESID 104 (F): HA 4.625 4.625 4.655 -0.030 RESID 104 (F): C 176.336 176.336 176.556 -0.220 RESID 104 (F): CA 58.303 58.303 57.335 0.968 RESID 104 (F): CB 40.282 40.282 40.562 -0.280 RESID 104 (F): H 7.181 7.181 7.336 -0.155 RESID 105 (G): N 108.053 108.053 108.072 -0.019 RESID 105 (G): C 174.593 174.593 174.516 0.077 RESID 105 (G): CA 47.237 47.237 44.879 2.358 RESID 105 (G): H 6.783 6.783 7.994 -1.211 RESID 106 (I): N 124.005 124.005 123.524 0.481 RESID 106 (I): HA 3.837 3.837 4.085 -0.248 RESID 106 (I): C 172.315 172.315 174.494 -2.179 RESID 106 (I): CA 60.252 60.252 60.538 -0.286 RESID 106 (I): CB 36.494 36.494 35.390 1.104 RESID 106 (I): H 8.682 8.682 8.493 0.189 RESID 107 (K): N 121.927 121.927 126.763 -4.836 RESID 107 (K): HA 4.697 4.697 4.897 -0.200 RESID 107 (K): CA 53.101 53.101 52.923 0.178 RESID 107 (K): CB 35.257 35.257 32.920 2.337 RESID 107 (K): H 8.084 8.084 7.695 0.389 RESID 108 (P): HA 4.699 4.699 4.541 0.158 RESID 108 (P): C 174.803 174.803 176.030 -1.227 RESID 108 (P): CA 62.155 62.155 62.732 -0.577 RESID 108 (P): CB 34.658 34.658 32.829 1.829 RESID 109 (G): N 109.491 109.491 107.681 1.810 RESID 109 (G): C 171.469 171.469 173.153 -1.684 RESID 109 (G): CA 43.517 43.517 43.939 -0.422 RESID 109 (G): H 7.983 7.983 8.396 -0.413 RESID 110 (I): N 113.678 113.678 125.285 -11.607 RESID 110 (I): HA 4.804 4.804 4.504 0.300 RESID 110 (I): C 174.798 174.798 174.242 0.556 RESID 110 (I): CA 59.955 59.955 59.686 0.269 RESID 110 (I): CB 43.231 43.231 41.062 2.169 RESID 110 (I): H 7.176 7.176 8.304 -1.128 RESID 111 (I): N 115.809 115.809 122.687 -6.878 RESID 111 (I): HA 5.144 5.144 4.238 0.906 RESID 111 (I): C 177.098 177.098 175.218 1.880 RESID 111 (I): CA 60.036 60.036 60.237 -0.201 RESID 111 (I): CB 38.631 38.631 39.382 -0.751 RESID 111 (I): H 8.371 8.371 7.999 0.372 RESID 112 (F): N 123.974 123.974 121.476 2.498 RESID 112 (F): HA 4.223 4.223 4.243 -0.020 RESID 112 (F): C 177.023 177.023 175.111 1.912 RESID 112 (F): CA 61.757 61.757 59.802 1.955 RESID 112 (F): CB 40.379 40.379 39.444 0.935 RESID 112 (F): H 9.410 9.410 7.870 1.540 RESID 113 (A): HA 4.164 4.164 4.343 -0.179 RESID 113 (A): CA 54.431 54.431 53.513 0.918 RESID 113 (A): CB 19.709 19.709 18.696 1.013 RESID 113 (A): H 9.707 9.707 8.523 1.184 RESID 114 (E): HA 4.380 4.380 4.383 -0.003 RESID 114 (E): C 176.521 176.521 176.423 0.098 RESID 114 (E): CA 55.915 55.915 55.824 0.091 RESID 114 (E): CB 30.180 30.180 30.607 -0.427 RESID 114 (E): H 7.804 7.804 7.439 0.365 RESID 115 (M): N 121.325 121.325 122.231 -0.906 RESID 115 (M): HA 4.303 4.303 4.171 0.132 RESID 115 (M): C 173.968 173.968 174.298 -0.330 RESID 115 (M): CA 55.062 55.062 53.882 1.180 RESID 115 (M): CB 31.976 31.976 32.665 -0.689 RESID 115 (M): H 7.514 7.514 7.358 0.156 RESID 116 (P): HA 4.292 4.292 4.509 -0.217 RESID 116 (P): C 176.829 176.829 175.944 0.885 RESID 116 (P): CA 63.807 63.807 63.007 0.800 RESID 116 (P): CB 31.459 31.459 29.717 1.742 RESID 117 (H): HA 4.680 4.680 4.642 0.038 RESID 117 (H): C 175.685 175.685 175.658 0.027 RESID 117 (H): CA 55.391 55.391 54.561 0.830 RESID 117 (H): CB 29.986 29.986 29.831 0.155 RESID 117 (H): H 8.366 8.366 8.009 0.357 RESID 118 (G): N 108.899 108.899 110.470 -1.571 RESID 118 (G): CA 45.325 45.325 45.057 0.268 RESID 118 (G): H 8.450 8.450 8.321 0.129 RESID 119 (R): N 118.493 118.493 123.234 -4.741 RESID 119 (R): H 8.340 8.340 8.516 -0.176 RESID 120 (Q): CB 29.683 29.683 28.978 0.705 RESID 120 (Q): H 7.925 7.925 8.508 -0.583 RESID 121 (H): HA 4.523 4.523 4.367 0.156 RESID 121 (H): CA 56.604 56.604 55.727 0.877 RESID 121 (H): CB 30.351 30.351 28.720 1.631 RESID 122 (L): N 121.248 121.248 123.215 -1.967 RESID 122 (L): HA 4.217 4.217 3.835 0.382 RESID 122 (L): CA 55.093 55.093 55.168 -0.075 RESID 122 (L): CB 41.911 41.911 42.031 -0.120 RESID 122 (L): H 7.991 7.991 7.922 0.069 RESID 123 (Q): N 120.331 120.331 123.125 -2.794 RESID 123 (Q): CB 29.674 29.674 29.847 -0.173 RESID 123 (Q): H 8.324 8.324 8.383 -0.059 RESID 124 (N): HA 3.904 3.904 4.810 -0.906 RESID 125 (L): HA 3.585 3.585 4.346 -0.761 RESID 125 (L): C 178.480 178.480 178.147 0.333 RESID 125 (L): CA 57.197 57.197 58.573 -1.376 RESID 125 (L): CB 40.425 40.425 42.117 -1.692 RESID 126 (D): N 118.356 118.356 118.120 0.236 RESID 126 (D): HA 4.423 4.423 4.320 0.103 RESID 126 (D): C 179.291 179.291 177.090 2.201 RESID 126 (D): CA 57.729 57.729 56.416 1.313 RESID 126 (D): CB 40.101 40.101 39.590 0.512 RESID 126 (D): H 7.786 7.786 8.541 -0.755 RESID 127 (D): HA 4.535 4.535 4.402 0.133 RESID 127 (D): CA 56.882 56.882 57.655 -0.773 RESID 127 (D): CB 39.678 39.678 40.477 -0.798 RESID 128 (A): HA 3.996 3.996 4.254 -0.258 RESID 128 (A): CA 54.072 54.072 54.577 -0.505 RESID 128 (A): CB 18.621 18.621 18.843 -0.222 RESID 129 (V): N 113.952 113.952 113.832 0.120 RESID 129 (V): HA 5.338 5.338 4.097 1.241 RESID 129 (V): CA 62.445 62.445 62.168 0.277 RESID 129 (V): CB 33.008 33.008 30.307 2.701 RESID 129 (V): H 7.791 7.791 7.614 0.177 RESID 130 (N): HA 4.230 4.230 5.070 -0.840 RESID 130 (N): CB 41.594 41.594 41.699 -0.104 RESID 130 (N): H 7.120 7.120 7.686 -0.566 RESID 131 (G): C 172.482 172.482 173.741 -1.259 RESID 131 (G): CA 45.545 45.545 46.155 -0.610 RESID 132 (S): N 111.392 111.392 114.192 -2.800 RESID 132 (S): HA 4.401 4.401 4.447 -0.046 RESID 132 (S): C 172.693 172.693 172.874 -0.181 RESID 132 (S): CA 55.450 55.450 57.901 -2.451 RESID 132 (S): CB 66.854 66.854 65.813 1.041 RESID 132 (S): H 7.189 7.189 7.405 -0.216 RESID 133 (A): N 121.359 121.359 122.139 -0.780 RESID 133 (A): HA 4.435 4.435 4.272 0.163 RESID 133 (A): C 177.717 177.717 175.243 2.474 RESID 133 (A): CA 53.160 53.160 51.421 1.739 RESID 133 (A): CB 18.578 18.578 19.928 -1.350 RESID 133 (A): H 6.930 6.930 8.531 -1.601 RESID 134 (W): N 114.958 114.958 113.857 1.101 RESID 134 (W): HA 5.855 5.855 4.986 0.869 RESID 134 (W): C 177.146 177.146 174.083 3.063 RESID 134 (W): CA 58.416 58.416 56.400 2.016 RESID 134 (W): CB 32.868 32.868 32.179 0.689 RESID 134 (W): H 7.872 7.872 7.614 0.258 RESID 135 (T): N 121.820 121.820 109.950 11.870 RESID 135 (T): HA 5.278 5.278 5.380 -0.102 RESID 135 (T): C 173.684 173.684 174.294 -0.610 RESID 135 (T): CA 62.154 62.154 59.959 2.195 RESID 135 (T): CB 69.761 69.761 72.072 -2.311 RESID 135 (T): H 8.979 8.979 8.596 0.383 RESID 136 (I): N 128.878 128.878 125.551 3.327 RESID 136 (I): HA 4.946 4.946 4.657 0.289 RESID 136 (I): C 175.262 175.262 175.685 -0.423 RESID 136 (I): CA 59.626 59.626 59.612 0.014 RESID 136 (I): CB 39.775 39.775 36.145 3.630 RESID 136 (I): H 9.521 9.521 8.468 1.053 RESID 137 (L): N 126.554 126.554 129.467 -2.913 RESID 137 (L): HA 4.786 4.786 4.351 0.435 RESID 137 (L): C 173.786 173.786 175.650 -1.864 RESID 137 (L): CA 52.498 52.498 53.846 -1.347 RESID 137 (L): CB 41.216 41.216 40.211 1.005 RESID 137 (L): H 8.539 8.539 8.412 0.127 RESID 138 (L): N 126.236 126.236 125.087 1.149 RESID 138 (L): HA 4.312 4.312 3.912 0.400 RESID 138 (L): C 173.751 173.751 175.733 -1.982 RESID 138 (L): CA 54.761 54.761 53.974 0.787 RESID 138 (L): CB 41.669 41.669 41.070 0.599 RESID 138 (L): H 7.954 7.954 7.445 0.509 RESID 139 (L): N 126.937 126.937 129.508 -2.571 RESID 139 (L): HA 3.632 3.632 4.269 -0.637 RESID 139 (L): C 173.927 173.927 176.229 -2.302 RESID 139 (L): CA 56.748 56.748 54.740 2.008 RESID 139 (L): CB 40.962 40.962 40.394 0.569 RESID 139 (L): H 8.737 8.737 7.938 0.799 RESID 140 (T): N 116.658 116.658 116.712 -0.054 RESID 140 (T): HA 4.846 4.846 4.597 0.249 RESID 140 (T): C 175.516 175.516 174.696 0.820 RESID 140 (T): CA 59.850 59.850 60.362 -0.512 RESID 140 (T): CB 73.512 73.512 72.304 1.208 RESID 140 (T): H 7.223 7.223 7.725 -0.502 RESID 141 (E): N 120.916 120.916 122.980 -2.064 RESID 141 (E): HA 4.151 4.151 3.921 0.230 RESID 141 (E): C 179.685 179.685 177.904 1.781 RESID 141 (E): CA 60.026 60.026 60.838 -0.812 RESID 141 (E): CB 28.761 28.761 29.550 -0.789 RESID 141 (E): H 9.694 9.694 9.215 0.479 RESID 142 (N): N 118.393 118.393 117.326 1.067 RESID 142 (N): HA 4.463 4.463 4.562 -0.099 RESID 142 (N): C 176.654 176.654 177.116 -0.462 RESID 142 (N): CA 56.306 56.306 55.209 1.097 RESID 142 (N): CB 37.416 37.416 38.166 -0.750 RESID 142 (N): H 8.390 8.390 8.121 0.269 RESID 143 (F): N 116.911 116.911 120.767 -3.856 RESID 143 (F): HA 4.300 4.300 4.390 -0.090 RESID 143 (F): C 177.764 177.764 176.988 0.776 RESID 143 (F): CA 61.410 61.410 60.638 0.772 RESID 143 (F): CB 39.996 39.996 39.095 0.901 RESID 143 (F): H 7.857 7.857 8.248 -0.391 RESID 144 (L): N 120.359 120.359 120.626 -0.267 RESID 144 (L): HA 4.113 4.113 4.014 0.099 RESID 144 (L): C 177.076 177.076 178.668 -1.592 RESID 144 (L): CA 57.663 57.663 58.606 -0.944 RESID 144 (L): CB 42.413 42.413 41.167 1.246 RESID 144 (L): H 8.054 8.054 8.690 -0.636 RESID 145 (R): N 116.602 116.602 117.787 -1.185 RESID 145 (R): HA 4.091 4.091 4.061 0.030 RESID 145 (R): C 177.311 177.311 178.780 -1.469 RESID 145 (R): CA 58.679 58.679 58.224 0.455 RESID 145 (R): CB 31.253 31.253 29.050 2.203 RESID 145 (R): H 7.801 7.801 7.757 0.044 RESID 146 (D): N 113.741 113.741 119.804 -6.063 RESID 146 (D): HA 4.869 4.869 4.574 0.295 RESID 146 (D): C 177.071 177.071 178.114 -1.043 RESID 146 (D): CA 55.630 55.630 56.701 -1.071 RESID 146 (D): CB 42.599 42.599 40.793 1.806 RESID 146 (D): H 8.356 8.356 8.053 0.303 RESID 147 (T): N 116.904 116.904 117.229 -0.325 RESID 147 (T): HA 4.337 4.337 4.096 0.241 RESID 147 (T): C 176.428 176.428 176.460 -0.032 RESID 147 (T): CA 65.465 65.465 65.559 -0.094 RESID 147 (T): CB 68.835 68.835 68.367 0.468 RESID 147 (T): H 7.740 7.740 7.854 -0.114 RESID 148 (W): N 120.338 120.338 122.144 -1.806 RESID 148 (W): HA 3.825 3.825 3.811 0.014 RESID 148 (W): C 176.661 176.661 177.789 -1.128 RESID 148 (W): CA 58.972 58.972 60.723 -1.751 RESID 148 (W): CB 30.748 30.748 29.005 1.743 RESID 148 (W): H 8.245 8.245 8.509 -0.264 RESID 149 (C): N 111.177 111.177 117.056 -5.879 RESID 149 (C): HA 4.127 4.127 3.835 0.292 RESID 149 (C): C 174.065 174.065 176.752 -2.687 RESID 149 (C): CA 58.482 58.482 63.023 -4.541 RESID 149 (C): CB 26.987 26.987 27.415 -0.427 RESID 149 (C): H 7.045 7.045 7.745 -0.700 RESID 150 (N): N 118.034 118.034 118.171 -0.137 RESID 150 (N): HA 5.218 5.218 4.428 0.790 RESID 150 (N): C 175.839 175.839 177.763 -1.924 RESID 150 (N): CA 53.355 53.355 56.124 -2.769 RESID 150 (N): CB 40.393 40.393 38.274 2.119 RESID 150 (N): H 7.589 7.589 7.861 -0.272 RESID 151 (F): N 122.427 122.427 119.903 2.524 RESID 151 (F): HA 3.886 3.886 3.851 0.035 RESID 151 (F): CA 61.683 61.683 58.727 2.956 RESID 151 (F): CB 37.439 37.439 37.241 0.198 RESID 151 (F): H 7.857 7.857 8.596 -0.739 RESID 152 (Q): N 109.068 109.068 118.049 -8.981 RESID 152 (Q): HA 3.904 3.904 3.788 0.116 RESID 152 (Q): C 175.732 175.732 178.456 -2.724 RESID 152 (Q): CA 57.067 57.067 57.924 -0.857 RESID 152 (Q): CB 27.431 27.431 27.980 -0.549 RESID 152 (Q): H 7.641 7.641 8.162 -0.521 RESID 153 (F): N 117.576 117.576 119.265 -1.689 RESID 153 (F): HA 4.410 4.410 4.202 0.208 RESID 153 (F): C 174.659 174.659 174.849 -0.190 RESID 153 (F): CA 57.631 57.631 58.256 -0.625 RESID 153 (F): CB 38.362 38.362 39.571 -1.209 RESID 153 (F): H 6.917 6.917 7.717 -0.800 RESID 154 (Y): N 120.952 120.952 110.260 10.692 RESID 154 (Y): HA 4.734 4.734 4.620 0.114 RESID 154 (Y): C 175.226 175.226 174.652 0.574 RESID 154 (Y): CA 58.430 58.430 55.929 2.501 RESID 154 (Y): CB 38.287 38.287 38.131 0.156 RESID 154 (Y): H 7.742 7.742 6.905 0.837 RESID 155 (T): N 119.999 119.999 118.164 1.835 RESID 155 (T): HA 3.791 3.791 3.977 -0.186 RESID 155 (T): C 176.811 176.811 175.804 1.007 RESID 155 (T): CA 66.374 66.374 62.649 3.725 RESID 155 (T): CB 69.285 69.285 68.521 0.764 RESID 155 (T): H 8.908 8.908 8.583 0.325 RESID 156 (S): N 119.594 119.594 117.642 1.952 RESID 156 (S): HA 4.382 4.382 4.090 0.292 RESID 156 (S): C 176.859 176.859 176.485 0.374 RESID 156 (S): CA 62.313 62.313 62.518 -0.205 RESID 156 (S): CB 62.501 62.501 62.634 -0.133 RESID 156 (S): H 9.186 9.186 8.254 0.932 RESID 157 (L): N 122.924 122.924 120.727 2.197 RESID 157 (L): HA 3.933 3.933 3.969 -0.036 RESID 157 (L): C 178.537 178.537 177.894 0.643 RESID 157 (L): CA 58.194 58.194 57.163 1.032 RESID 157 (L): CB 41.231 41.231 41.915 -0.684 RESID 157 (L): H 7.734 7.734 8.017 -0.283 RESID 158 (M): N 116.451 116.451 117.508 -1.057 RESID 158 (M): HA 4.510 4.510 3.810 0.700 RESID 158 (M): C 179.292 179.292 177.313 1.979 RESID 158 (M): CA 56.193 56.193 57.403 -1.210 RESID 158 (M): H 8.366 8.366 7.716 0.650 RESID 159 (N): N 118.316 118.316 117.514 0.802 RESID 159 (N): HA 4.569 4.569 4.651 -0.082 RESID 159 (N): C 177.766 177.766 177.658 0.108 RESID 159 (N): CA 56.009 56.009 55.336 0.673 RESID 159 (N): CB 36.843 36.843 37.833 -0.990 RESID 159 (N): H 8.534 8.534 8.277 0.257 RESID 160 (S): N 115.660 115.660 117.743 -2.083 RESID 160 (S): HA 4.580 4.580 4.408 0.172 RESID 160 (S): C 180.435 180.435 176.596 3.839 RESID 160 (S): CA 61.615 61.615 60.756 0.859 RESID 160 (S): CB 62.656 62.656 62.603 0.053 RESID 160 (S): H 8.154 8.154 7.560 0.594 RESID 161 (V): N 125.026 125.026 121.362 3.664 RESID 161 (V): HA 3.579 3.579 3.778 -0.199 RESID 161 (V): C 176.113 176.113 176.160 -0.047 RESID 161 (V): CA 67.327 67.327 65.336 1.991 RESID 161 (V): CB 31.640 31.640 31.723 -0.083 RESID 161 (V): H 8.861 8.861 7.384 1.477 RESID 162 (N): N 114.341 114.341 116.659 -2.318 RESID 162 (N): HA 4.817 4.817 4.735 0.082 RESID 162 (N): C 174.019 174.019 174.615 -0.596 RESID 162 (N): CA 53.401 53.401 53.443 -0.042 RESID 162 (N): CB 38.448 38.448 38.577 -0.129 RESID 162 (N): H 8.116 8.116 8.064 0.052 RESID 163 (R): N 115.305 115.305 116.340 -1.035 RESID 163 (R): HA 4.288 4.288 4.049 0.239 RESID 163 (R): C 176.343 176.343 175.663 0.680 RESID 163 (R): CA 57.698 57.698 56.789 0.909 RESID 163 (R): CB 27.739 27.739 26.893 0.846 RESID 163 (R): H 8.291 8.291 7.957 0.334 RESID 164 (Q): N 114.381 114.381 117.991 -3.610 RESID 164 (Q): HA 4.614 4.614 4.052 0.562 RESID 164 (Q): C 175.660 175.660 176.387 -0.727 RESID 164 (Q): CA 54.464 54.464 56.456 -1.992 RESID 164 (Q): CB 30.278 30.278 29.409 0.869 RESID 164 (Q): H 8.823 8.823 8.238 0.585 RESID 165 (H): N 123.565 123.565 113.120 10.445 RESID 165 (H): HA 4.237 4.237 4.729 -0.492 RESID 165 (H): C 176.474 176.474 174.986 1.488 RESID 165 (H): CA 57.096 57.096 54.767 2.329 RESID 165 (H): CB 31.549 31.549 29.284 2.265 RESID 165 (H): H 8.008 8.008 8.258 -0.250 RESID 166 (K): N 126.909 126.909 120.805 6.104 RESID 166 (K): HA 4.000 4.000 4.540 -0.540 RESID 166 (K): C 177.153 177.153 176.037 1.116 RESID 166 (K): CA 59.046 59.046 53.767 5.279 RESID 166 (K): CB 33.665 33.665 34.197 -0.532 RESID 166 (K): H 8.320 8.320 7.568 0.752 RESID 167 (Y): N 113.200 113.200 118.321 -5.121 RESID 167 (Y): HA 5.097 5.097 4.295 0.802 RESID 167 (Y): C 172.019 172.019 174.733 -2.714 RESID 167 (Y): CA 57.352 57.352 58.814 -1.462 RESID 167 (Y): CB 39.241 39.241 38.217 1.024 RESID 167 (Y): H 9.807 9.807 8.780 1.027 RESID 168 (N): N 125.160 125.160 114.626 10.534 RESID 168 (N): HA 5.260 5.260 4.989 0.271 RESID 168 (N): C 174.604 174.604 173.862 0.742 RESID 168 (N): CA 52.756 52.756 50.966 1.790 RESID 168 (N): CB 43.056 43.056 40.320 2.736 RESID 168 (N): H 7.910 7.910 7.352 0.558 RESID 169 (S): N 117.630 117.630 115.411 2.219 RESID 169 (S): HA 4.913 4.913 4.833 0.080 RESID 169 (S): C 173.136 173.136 172.857 0.279 RESID 169 (S): CA 57.629 57.629 56.700 0.929 RESID 169 (S): CB 65.921 65.921 67.009 -1.088 RESID 169 (S): H 7.778 7.778 8.532 -0.754 RESID 170 (V): N 120.328 120.328 116.654 3.674 RESID 170 (V): HA 5.092 5.092 5.011 0.081 RESID 170 (V): C 175.461 175.461 173.678 1.783 RESID 170 (V): CA 60.171 60.171 61.247 -1.076 RESID 170 (V): CB 33.668 33.668 34.222 -0.554 RESID 170 (V): H 8.203 8.203 8.638 -0.435 RESID 171 (I): N 123.237 123.237 126.192 -2.955 RESID 171 (I): HA 4.711 4.711 4.824 -0.113 RESID 171 (I): C 174.028 174.028 174.019 0.009 RESID 171 (I): CA 56.099 56.099 56.447 -0.348 RESID 171 (I): CB 40.482 40.482 39.219 1.262 RESID 171 (I): H 9.012 9.012 9.220 -0.208 RESID 172 (P): HA 4.595 4.595 4.625 -0.030 RESID 172 (P): C 174.587 174.587 175.965 -1.378 RESID 172 (P): CA 62.498 62.498 62.218 0.281 RESID 172 (P): CB 32.485 32.485 31.200 1.285 RESID 173 (M): N 123.316 123.316 126.116 -2.800 RESID 173 (M): HA 5.487 5.487 4.924 0.563 RESID 173 (M): C 173.766 173.766 174.732 -0.966 RESID 173 (M): CA 53.912 53.912 54.728 -0.816 RESID 173 (M): CB 36.600 36.600 36.060 0.540 RESID 173 (M): H 9.082 9.082 8.216 0.866 RESID 174 (R): N 127.500 127.500 122.876 4.624 RESID 174 (R): HA 5.000 5.000 4.870 0.130 RESID 174 (R): C 173.940 173.940 173.802 0.138 RESID 174 (R): CA 52.954 52.954 52.502 0.452 RESID 174 (R): CB 30.546 30.546 33.158 -2.612 RESID 174 (R): H 8.822 8.822 8.217 0.605 RESID 175 (P): HA 4.744 4.744 4.791 -0.047 RESID 175 (P): C 175.505 175.505 176.774 -1.269 RESID 175 (P): CA 61.837 61.837 62.157 -0.320 RESID 175 (P): CB 33.332 33.332 32.669 0.664 RESID 176 (L): N 115.861 115.861 119.570 -3.709 RESID 176 (L): HA 3.674 3.674 4.355 -0.681 RESID 176 (L): C 177.418 177.418 177.887 -0.469 RESID 176 (L): CA 57.282 57.282 56.276 1.006 RESID 176 (L): CB 43.799 43.799 41.904 1.895 RESID 176 (L): H 8.092 8.092 8.402 -0.310 RESID 177 (N): N 110.979 110.979 116.443 -5.464 RESID 177 (N): HA 4.731 4.731 4.576 0.155 RESID 177 (N): C 173.079 173.079 174.762 -1.683 RESID 177 (N): CA 52.423 52.423 54.664 -2.241 RESID 177 (N): CB 39.418 39.418 38.689 0.729 RESID 177 (N): H 7.181 7.181 8.135 -0.954 RESID 178 (N): N 117.997 117.997 117.988 0.009 RESID 178 (N): HA 4.367 4.367 5.042 -0.675 RESID 178 (N): CA 53.426 53.426 51.211 2.216 RESID 178 (N): CB 38.787 38.787 39.971 -1.184 RESID 178 (N): H 9.052 9.052 8.085 0.967 RESID 179 (P): HA 4.430 4.430 4.409 0.021 RESID 179 (P): C 177.073 177.073 175.262 1.811 RESID 179 (P): CA 62.810 62.810 62.599 0.211 RESID 179 (P): CB 31.286 31.286 32.434 -1.148 RESID 180 (L): N 123.894 123.894 124.655 -0.761 RESID 180 (L): HA 4.309 4.309 4.829 -0.520 RESID 180 (L): C 174.352 174.352 174.401 -0.049 RESID 180 (L): CA 51.976 51.976 51.823 0.153 RESID 180 (L): CB 43.561 43.561 44.668 -1.107 RESID 180 (L): H 7.873 7.873 8.315 -0.442 RESID 181 (P): HA 4.406 4.406 4.657 -0.251 RESID 181 (P): C 178.584 178.584 178.080 0.504 RESID 181 (P): CA 63.248 63.248 62.405 0.843 RESID 181 (P): CB 32.570 32.570 32.416 0.154 RESID 182 (R): N 126.222 126.222 119.518 6.704 RESID 182 (R): HA 3.709 3.709 3.903 -0.194 RESID 182 (R): C 179.685 179.685 176.167 3.518 RESID 182 (R): CA 60.639 60.639 58.891 1.748 RESID 182 (R): CB 29.946 29.946 29.080 0.866 RESID 182 (R): H 9.236 9.236 8.646 0.590 RESID 183 (E): N 117.101 117.101 116.930 0.171 RESID 183 (E): HA 4.152 4.152 4.149 0.003 RESID 183 (E): C 176.838 176.838 177.499 -0.661 RESID 183 (E): CA 58.799 58.799 58.094 0.705 RESID 183 (E): CB 28.263 28.263 29.202 -0.939 RESID 183 (E): H 9.859 9.859 8.347 1.512 RESID 184 (R): N 117.188 117.188 117.259 -0.071 RESID 184 (R): HA 4.338 4.338 4.507 -0.169 RESID 184 (R): C 175.299 175.299 176.797 -1.498 RESID 184 (R): CA 55.164 55.164 55.695 -0.531 RESID 184 (R): CB 30.712 30.712 31.751 -1.039 RESID 184 (R): H 7.453 7.453 7.982 -0.529 RESID 185 (T): N 118.284 118.284 118.164 0.120 RESID 185 (T): HA 3.847 3.847 4.282 -0.435 RESID 185 (T): C 172.217 172.217 172.520 -0.303 RESID 185 (T): CA 62.037 62.037 61.903 0.134 RESID 185 (T): CB 69.518 69.518 69.486 0.032 RESID 185 (T): H 7.395 7.395 7.516 -0.121 RESID 186 (P): HA 4.127 4.127 4.127 0.000 RESID 186 (P): CA 62.876 62.876 61.538 1.338 RESID 186 (P): CB 32.646 32.646 31.984 0.662 RESID 187 (F): N 125.626 125.626 117.813 7.813 RESID 187 (F): HA 4.051 4.051 4.228 -0.177 RESID 187 (F): C 178.110 178.110 175.676 2.434 RESID 187 (F): CA 62.064 62.064 59.847 2.217 RESID 187 (F): CB 38.873 38.873 37.520 1.353 RESID 187 (F): H 8.787 8.787 7.996 0.791 RESID 188 (A): N 118.568 118.568 122.296 -3.728 RESID 188 (A): HA 4.076 4.076 4.450 -0.374 RESID 188 (A): C 178.312 178.312 179.171 -0.859 RESID 188 (A): CA 54.355 54.355 53.670 0.685 RESID 188 (A): CB 18.958 18.958 19.244 -0.285 RESID 188 (A): H 9.102 9.102 7.855 1.247 RESID 189 (L): N 109.912 109.912 118.898 -8.986 RESID 189 (L): HA 4.397 4.397 4.142 0.255 RESID 189 (L): C 177.467 177.467 178.777 -1.310 RESID 189 (L): CA 53.435 53.435 56.581 -3.146 RESID 189 (L): CB 41.928 41.928 41.634 0.294 RESID 189 (L): H 7.448 7.448 7.934 -0.486 RESID 190 (Q): N 118.822 118.822 118.859 -0.037 RESID 190 (Q): HA 4.063 4.063 4.281 -0.218 RESID 190 (Q): C 176.574 176.574 176.382 0.192 RESID 190 (Q): CA 57.898 57.898 57.355 0.543 RESID 190 (Q): CB 28.201 28.201 29.119 -0.918 RESID 190 (Q): H 7.589 7.589 8.570 -0.981 RESID 191 (T): N 107.881 107.881 109.112 -1.231 RESID 191 (T): HA 4.267 4.267 4.601 -0.334 RESID 191 (T): C 173.935 173.935 174.363 -0.428 RESID 191 (T): CA 61.435 61.435 61.399 0.036 RESID 191 (T): CB 68.910 68.910 69.737 -0.827 RESID 191 (T): H 7.378 7.378 7.781 -0.403 RESID 192 (I): N 120.903 120.903 121.892 -0.989 RESID 192 (I): HA 4.156 4.156 4.382 -0.226 RESID 192 (I): C 175.244 175.244 174.573 0.671 RESID 192 (I): CA 60.808 60.808 59.390 1.418 RESID 192 (I): CB 39.705 39.705 41.795 -2.090 RESID 192 (I): H 7.247 7.247 7.303 -0.056 RESID 193 (N): N 123.645 123.645 122.235 1.410 RESID 193 (N): HA 4.434 4.434 4.482 -0.048 RESID 193 (N): C 173.775 173.775 174.173 -0.398 RESID 193 (N): CA 54.222 54.222 53.657 0.565 RESID 193 (N): CB 38.172 38.172 37.620 0.552 RESID 193 (N): H 8.491 8.491 8.555 -0.064 RESID 194 (A): N 123.573 123.573 124.461 -0.888 RESID 194 (A): HA 4.610 4.610 4.404 0.206 RESID 194 (A): C 177.967 177.967 176.548 1.419 RESID 194 (A): CA 50.876 50.876 51.081 -0.205 RESID 194 (A): CB 20.142 20.142 20.528 -0.386 RESID 194 (A): H 8.028 8.028 7.872 0.156 RESID 195 (L): N 120.688 120.688 123.780 -3.092 RESID 195 (L): HA 4.538 4.538 4.435 0.103 RESID 195 (L): C 175.857 175.857 175.778 0.079 RESID 195 (L): CA 53.843 53.843 54.848 -1.005 RESID 195 (L): CB 44.325 44.325 43.561 0.764 RESID 195 (L): H 8.592 8.592 8.289 0.303 RESID 196 (E): N 125.671 125.671 120.622 5.049 RESID 196 (E): HA 4.751 4.751 4.655 0.096 RESID 196 (E): C 175.517 175.517 175.528 -0.011 RESID 196 (E): CA 54.873 54.873 55.819 -0.946 RESID 196 (E): CB 30.224 30.224 33.410 -3.186 RESID 196 (E): H 9.179 9.179 8.759 0.420 RESID 197 (E): N 126.907 126.907 123.536 3.371 RESID 197 (E): HA 2.522 2.522 4.107 -1.585 RESID 197 (E): C 175.709 175.709 176.780 -1.071 RESID 197 (E): CA 58.585 58.585 57.139 1.446 RESID 197 (E): CB 30.408 30.408 30.273 0.135 RESID 197 (E): H 7.843 7.843 8.823 -0.980 RESID 198 (E): N 113.112 113.112 118.595 -5.483 RESID 198 (E): HA 3.993 3.993 4.325 -0.332 RESID 198 (E): C 176.498 176.498 176.567 -0.069 RESID 198 (E): CA 56.136 56.136 56.070 0.066 RESID 198 (E): CB 29.577 29.577 29.252 0.325 RESID 198 (E): H 8.501 8.501 8.311 0.190 RESID 199 (S): N 114.023 114.023 114.752 -0.729 RESID 199 (S): HA 4.401 4.401 4.732 -0.331 RESID 199 (S): C 177.207 177.207 175.562 1.645 RESID 199 (S): CA 57.608 57.608 57.000 0.608 RESID 199 (S): CB 64.481 64.481 64.504 -0.023 RESID 199 (S): H 7.582 7.582 7.715 -0.133 RESID 200 (R): HA 4.259 4.259 4.344 -0.085 RESID 200 (R): C 177.821 177.821 177.045 0.776 RESID 200 (R): CA 58.348 58.348 57.288 1.060 RESID 200 (R): CB 29.678 29.678 30.423 -0.745 RESID 201 (G): N 105.077 105.077 105.858 -0.781 RESID 201 (G): C 174.646 174.646 174.516 0.130 RESID 201 (G): CA 44.950 44.950 44.212 0.738 RESID 201 (G): H 8.590 8.590 8.380 0.210 RESID 202 (F): N 122.148 122.148 123.717 -1.569 RESID 202 (F): HA 4.500 4.500 4.746 -0.246 RESID 202 (F): C 172.781 172.781 174.392 -1.611 RESID 202 (F): CA 62.397 62.397 60.258 2.139 RESID 202 (F): CB 36.737 36.737 37.348 -0.611 RESID 202 (F): H 7.728 7.728 7.754 -0.026 RESID 203 (P): HA 3.841 3.841 3.673 0.168 RESID 203 (P): C 178.972 178.972 178.681 0.291 RESID 203 (P): CA 66.509 66.509 65.475 1.034 RESID 203 (P): CB 30.921 30.921 30.970 -0.049 RESID 204 (T): N 111.604 111.604 115.439 -3.835 RESID 204 (T): HA 4.007 4.007 3.747 0.260 RESID 204 (T): C 176.296 176.296 176.391 -0.095 RESID 204 (T): CA 65.322 65.322 67.595 -2.273 RESID 204 (T): CB 68.767 68.767 68.451 0.316 RESID 204 (T): H 7.187 7.187 7.945 -0.758 RESID 205 (Q): N 122.378 122.378 119.962 2.416 RESID 205 (Q): HA 3.872 3.872 3.760 0.112 RESID 205 (Q): C 178.210 178.210 178.152 0.058 RESID 205 (Q): CA 58.788 58.788 59.090 -0.302 RESID 205 (Q): CB 28.369 28.369 28.511 -0.142 RESID 205 (Q): H 7.980 7.980 7.750 0.230 RESID 206 (V): N 118.057 118.057 118.934 -0.877 RESID 206 (V): HA 3.007 3.007 2.736 0.271 RESID 206 (V): C 177.447 177.447 178.138 -0.691 RESID 206 (V): CA 66.858 66.858 65.464 1.394 RESID 206 (V): CB 31.341 31.341 30.717 0.624 RESID 206 (V): H 7.762 7.762 7.402 0.360 RESID 207 (E): N 116.714 116.714 118.780 -2.066 RESID 207 (E): HA 3.834 3.834 3.803 0.031 RESID 207 (E): C 178.298 178.298 177.848 0.450 RESID 207 (E): CA 58.871 58.871 58.812 0.059 RESID 207 (E): CB 29.666 29.666 29.549 0.117 RESID 207 (E): H 7.250 7.250 7.809 -0.559 RESID 208 (R): N 115.850 115.850 118.962 -3.112 RESID 208 (R): HA 3.965 3.965 3.933 0.032 RESID 208 (R): C 178.192 178.192 178.813 -0.621 RESID 208 (R): CA 58.301 58.301 58.492 -0.191 RESID 208 (R): CB 30.529 30.529 30.314 0.214 RESID 208 (R): H 7.682 7.682 7.757 -0.075 RESID 209 (I): N 117.625 117.625 117.725 -0.100 RESID 209 (I): HA 3.590 3.590 3.442 0.148 RESID 209 (I): C 177.825 177.825 176.491 1.334 RESID 209 (I): CA 63.884 63.884 64.000 -0.116 RESID 209 (I): CB 38.937 38.937 37.438 1.499 RESID 209 (I): H 7.666 7.666 7.860 -0.194 RESID 210 (F): N 117.262 117.262 118.036 -0.774 RESID 210 (F): HA 3.326 3.326 4.111 -0.785 RESID 210 (F): C 176.470 176.470 173.658 2.812 RESID 210 (F): CA 57.305 57.305 55.112 2.193 RESID 210 (F): CB 36.280 36.280 36.276 0.004 RESID 210 (F): H 7.261 7.261 6.692 0.569 RESID 211 (Q): N 121.574 121.574 119.122 2.452 RESID 211 (Q): HA 4.387 4.387 4.503 -0.116 RESID 211 (Q): C 177.577 177.577 175.494 2.083 RESID 211 (Q): CA 55.401 55.401 53.667 1.734 RESID 211 (Q): CB 30.834 30.834 31.408 -0.574 RESID 211 (Q): H 7.556 7.556 7.528 0.028 RESID 212 (E): N 128.757 128.757 125.212 3.545 RESID 212 (E): HA 4.370 4.370 2.765 1.605 RESID 212 (E): C 178.432 178.432 178.059 0.373 RESID 212 (E): CA 59.697 59.697 59.648 0.049 RESID 212 (E): CB 29.498 29.498 29.008 0.490 RESID 212 (E): H 9.446 9.446 8.683 0.763 RESID 213 (S): N 112.711 112.711 111.972 0.739 RESID 213 (S): HA 4.218 4.218 4.243 -0.025 RESID 213 (S): C 177.218 177.218 176.147 1.071 RESID 213 (S): CA 61.335 61.335 60.891 0.444 RESID 213 (S): CB 61.683 61.683 62.449 -0.766 RESID 213 (S): H 9.131 9.131 8.338 0.793 RESID 214 (V): N 124.019 124.019 121.364 2.655 RESID 214 (V): HA 3.996 3.996 4.006 -0.010 RESID 214 (V): C 177.443 177.443 177.462 -0.019 RESID 214 (V): CA 65.703 65.703 64.922 0.781 RESID 214 (V): CB 32.043 32.043 32.478 -0.435 RESID 214 (V): H 6.995 6.995 7.799 -0.804 RESID 215 (Y): N 120.541 120.541 119.311 1.230 RESID 215 (Y): HA 3.784 3.784 4.126 -0.342 RESID 215 (Y): C 176.586 176.586 178.275 -1.689 RESID 215 (Y): CA 62.223 62.223 59.478 2.745 RESID 215 (Y): CB 37.549 37.549 37.068 0.481 RESID 215 (Y): H 8.264 8.264 8.696 -0.432 RESID 216 (K): N 116.192 116.192 117.571 -1.379 RESID 216 (K): HA 3.807 3.807 4.136 -0.329 RESID 216 (K): C 179.735 179.735 179.142 0.593 RESID 216 (K): CA 59.393 59.393 58.438 0.955 RESID 216 (K): CB 32.062 32.062 30.866 1.196 RESID 216 (K): H 8.624 8.624 7.700 0.924 RESID 217 (T): N 117.779 117.779 117.764 0.015 RESID 217 (T): HA 3.982 3.982 3.900 0.082 RESID 217 (T): C 176.848 176.848 176.890 -0.042 RESID 217 (T): CA 66.991 66.991 66.753 0.238 RESID 217 (T): CB 68.827 68.827 68.575 0.252 RESID 217 (T): H 7.903 7.903 8.132 -0.229 RESID 218 (Q): N 121.033 121.033 119.289 1.744 RESID 218 (Q): HA 4.433 4.433 3.962 0.471 RESID 218 (Q): C 177.595 177.595 178.293 -0.698 RESID 218 (Q): CA 58.005 58.005 58.983 -0.978 RESID 218 (Q): H 8.594 8.594 7.847 0.747 RESID 219 (Q): N 120.078 120.078 120.140 -0.062 RESID 219 (Q): HA 2.580 2.580 4.051 -1.471 RESID 219 (Q): C 177.808 177.808 178.423 -0.615 RESID 219 (Q): CA 58.582 58.582 59.027 -0.445 RESID 219 (Q): CB 28.480 28.480 28.104 0.376 RESID 219 (Q): H 8.707 8.707 7.994 0.713 RESID 220 (T): N 115.867 115.867 117.099 -1.232 RESID 220 (T): HA 3.797 3.797 3.939 -0.142 RESID 220 (T): C 175.779 175.779 176.962 -1.183 RESID 220 (T): CA 66.862 66.862 67.426 -0.564 RESID 220 (T): CB 68.842 68.842 68.767 0.075 RESID 220 (T): H 7.714 7.714 8.458 -0.744 RESID 221 (I): N 122.715 122.715 120.826 1.889 RESID 221 (I): HA 3.736 3.736 3.881 -0.145 RESID 221 (I): C 179.258 179.258 177.554 1.704 RESID 221 (I): CA 64.899 64.899 65.477 -0.578 RESID 221 (I): CB 38.134 38.134 37.704 0.430 RESID 221 (I): H 7.260 7.260 8.060 -0.800 RESID 222 (W): N 124.800 124.800 121.273 3.527 RESID 222 (W): HA 3.177 3.177 4.025 -0.848 RESID 222 (W): C 177.809 177.809 177.057 0.752 RESID 222 (W): CA 61.153 61.153 59.654 1.499 RESID 222 (W): CB 26.892 26.892 29.582 -2.690 RESID 222 (W): H 8.346 8.346 8.436 -0.090 RESID 223 (K): N 119.636 119.636 119.088 0.548 RESID 223 (K): HA 2.986 2.986 3.998 -1.012 RESID 223 (K): C 178.715 178.715 177.304 1.411 RESID 223 (K): CA 59.402 59.402 57.977 1.425 RESID 223 (K): CB 32.206 32.206 32.368 -0.162 RESID 223 (K): H 8.452 8.452 8.123 0.329 RESID 224 (E): N 117.296 117.296 118.594 -1.298 RESID 224 (E): HA 4.000 4.000 4.317 -0.317 RESID 224 (E): C 178.927 178.927 178.706 0.221 RESID 224 (E): CA 58.614 58.614 58.557 0.057 RESID 224 (E): CB 29.631 29.631 30.181 -0.550 RESID 224 (E): H 7.671 7.671 8.008 -0.337 RESID 225 (T): N 112.447 112.447 115.456 -3.009 RESID 225 (T): HA 4.154 4.154 4.034 0.120 RESID 225 (T): C 176.056 176.056 175.885 0.171 RESID 225 (T): CA 64.515 64.515 65.681 -1.166 RESID 225 (T): CB 69.687 69.687 68.728 0.958 RESID 225 (T): H 7.949 7.949 8.127 -0.178 RESID 226 (R): N 120.816 120.816 117.978 2.838 RESID 226 (R): HA 4.017 4.017 4.076 -0.059 RESID 226 (R): C 177.150 177.150 178.218 -1.068 RESID 226 (R): CA 56.576 56.576 58.886 -2.310 RESID 226 (R): CB 29.396 29.396 29.483 -0.087 RESID 226 (R): H 7.706 7.706 7.880 -0.174 RESID 227 (N): N 117.114 117.114 117.774 -0.660 RESID 227 (N): HA 4.503 4.503 4.600 -0.097 RESID 227 (N): C 175.792 175.792 177.054 -1.262 RESID 227 (N): CA 54.251 54.251 54.972 -0.721 RESID 227 (N): CB 38.374 38.374 38.839 -0.465 RESID 227 (N): H 7.918 7.918 8.346 -0.428 RESID 228 (M): N 118.843 118.843 118.612 0.231 RESID 228 (M): HA 4.364 4.364 4.263 0.101 RESID 228 (M): C 176.832 176.832 177.870 -1.038 RESID 228 (M): CA 56.543 56.543 58.896 -2.353 RESID 228 (M): CB 32.819 32.819 33.122 -0.303 RESID 228 (M): H 7.867 7.867 7.544 0.323 RESID 229 (V): N 119.761 119.761 118.416 1.345 RESID 229 (V): HA 3.970 3.970 3.920 0.050 RESID 229 (V): C 176.577 176.577 178.238 -1.661 RESID 229 (V): CA 63.330 63.330 66.040 -2.710 RESID 229 (V): CB 32.487 32.487 31.608 0.879 RESID 229 (V): H 7.869 7.869 7.474 0.395 RESID 230 (Q): N 122.017 122.017 117.797 4.220 RESID 230 (Q): HA 4.254 4.254 4.103 0.151 RESID 230 (Q): CA 56.242 56.242 58.129 -1.887 RESID 230 (Q): CB 29.082 29.082 28.776 0.306 RESID 230 (Q): H 8.268 8.268 7.589 0.679 RESID 231 (R): HA 4.303 4.303 4.038 0.265 RESID 231 (R): C 176.603 176.603 177.580 -0.977 RESID 231 (R): CA 56.628 56.628 58.528 -1.900 RESID 232 (Q): N 118.383 118.383 115.773 2.610 RESID 232 (Q): HA 4.229 4.229 4.426 -0.197 RESID 232 (Q): C 175.761 175.761 174.491 1.270 RESID 232 (Q): CA 56.467 56.467 55.512 0.955 RESID 232 (Q): CB 28.828 28.828 30.646 -1.818 RESID 232 (Q): H 8.440 8.440 7.939 0.501 RESID 233 (F): N 120.873 120.873 119.161 1.712 RESID 233 (F): HA 4.622 4.622 4.760 -0.138 RESID 233 (F): C 174.973 174.973 173.757 1.216 RESID 233 (F): CA 57.700 57.700 56.680 1.020 RESID 233 (F): CB 39.624 39.624 42.011 -2.387 RESID 233 (F): H 8.246 8.246 7.804 0.442 RESID 234 (I): N 123.474 123.474 119.352 4.122 RESID 234 (I): HA 4.104 4.104 4.313 -0.209 RESID 234 (I): C 174.487 174.487 175.879 -1.392 RESID 234 (I): CA 60.915 60.915 59.138 1.778 RESID 234 (I): CB 38.948 38.948 38.492 0.456 RESID 234 (I): H 7.993 7.993 7.768 0.225 N HA C CA CB H RESID 72 (L): 0.099 -0.120 -0.035 -0.627 0.166 0.053 RESID 73 (G): 2.874 ----- -0.871 0.880 ----- 0.204 RESID 74 (S): -0.513 0.151 0.306 -0.559 -0.110 0.205 RESID 75 (E): 1.198 -0.019 0.282 0.270 -0.448 0.151 RESID 76 (E): -2.182 -0.230 0.670 0.690 -0.828 -0.211 RESID 77 (V): -2.283 -0.346 -0.927 -0.203 0.272 -0.181 RESID 78 (F): 5.837 -0.616 0.393 -2.151 -0.467 -0.007 RESID 79 (L): 8.121 -0.131 0.078 -0.816 -0.388 0.087 RESID 80 (K): -5.491 0.057 0.276 2.554 -2.507 -0.311 RESID 81 (F): -7.209 1.701 -0.438 -1.473 2.324 -0.898 RESID 82 (V): ----- 0.625 2.481 0.651 1.777 -0.092 RESID 83 (I): -1.112 0.700 0.389 1.054 0.088 1.334 RESID 84 (L): 3.809 0.546 -0.169 -0.285 0.629 1.351 RESID 85 (H): ----- 0.805 -0.400 -2.431 2.195 0.824 RESID 86 (A): 1.335 -0.260 4.006 0.943 -2.612 1.176 RESID 87 (E): 7.745 0.228 2.114 1.772 0.206 1.007 RESID 88 (D): -2.317 0.205 -1.087 -0.069 -0.691 0.623 RESID 89 (D): 1.649 0.485 0.188 0.471 2.408 -0.513 RESID 90 (T): 2.505 -0.262 -0.935 2.742 0.498 0.131 RESID 91 (D): -0.187 -0.151 1.206 0.728 -1.079 0.178 RESID 92 (E): 3.268 0.521 -0.138 -1.347 0.304 -0.325 RESID 93 (A): -0.678 -0.355 -0.479 0.482 -0.634 0.480 RESID 94 (L): -1.215 -0.232 0.331 0.166 0.780 0.884 RESID 95 (R): 0.466 0.049 1.440 0.740 -0.440 -0.560 RESID 96 (V): 1.640 -0.367 -0.491 0.946 -0.337 0.242 RESID 97 (Q): 2.044 -0.315 -0.736 1.270 -0.102 0.788 RESID 98 (N): -0.994 -0.254 -0.383 0.773 -1.137 0.133 RESID 99 (L): 3.439 -0.096 1.008 1.319 0.601 0.087 RESID 100 (L): -3.074 -0.295 1.049 0.476 -0.970 -0.373 RESID 101 (Q): -0.594 -0.158 2.397 3.125 2.624 0.669 RESID 102 (D): -2.093 -0.082 1.631 1.531 -1.662 1.042 RESID 103 (D): -0.982 0.372 0.837 0.100 -0.843 -0.361 RESID 104 (F): -2.495 -0.030 -0.220 0.968 -0.280 -0.155 RESID 105 (G): -0.019 ----- 0.077 2.358 ----- -1.211 RESID 106 (I): 0.481 -0.248 -2.179 -0.286 1.104 0.189 RESID 107 (K): -4.836 -0.200 ----- 0.178 2.337 0.389 RESID 108 (P): ----- 0.158 -1.227 -0.577 1.829 ----- RESID 109 (G): 1.810 ----- -1.684 -0.422 ----- -0.413 RESID 110 (I): -11.607 0.300 0.556 0.269 2.169 -1.128 RESID 111 (I): -6.878 0.906 1.880 -0.201 -0.751 0.372 RESID 112 (F): 2.498 -0.020 1.912 1.955 0.935 1.540 RESID 113 (A): ----- -0.179 ----- 0.918 1.013 1.184 RESID 114 (E): ----- -0.003 0.098 0.091 -0.427 0.365 RESID 115 (M): -0.906 0.132 -0.330 1.180 -0.689 0.156 RESID 116 (P): ----- -0.217 0.885 0.800 1.742 ----- RESID 117 (H): ----- 0.038 0.027 0.830 0.155 0.357 RESID 118 (G): -1.571 ----- ----- 0.268 ----- 0.129 RESID 119 (R): -4.741 ----- ----- ----- ----- -0.176 RESID 120 (Q): ----- ----- ----- ----- 0.705 -0.583 RESID 121 (H): ----- 0.156 ----- 0.877 1.631 ----- RESID 122 (L): -1.967 0.382 ----- -0.075 -0.120 0.069 RESID 123 (Q): -2.794 ----- ----- ----- -0.173 -0.059 RESID 124 (N): ----- -0.906 ----- ----- ----- ----- RESID 125 (L): ----- -0.761 0.333 -1.376 -1.692 ----- RESID 126 (D): 0.236 0.103 2.201 1.313 0.512 -0.755 RESID 127 (D): ----- 0.133 ----- -0.773 -0.798 ----- RESID 128 (A): ----- -0.258 ----- -0.505 -0.222 ----- RESID 129 (V): 0.120 1.241 ----- 0.277 2.701 0.177 RESID 130 (N): ----- -0.840 ----- ----- -0.104 -0.566 RESID 131 (G): ----- ----- -1.259 -0.610 ----- ----- RESID 132 (S): -2.800 -0.046 -0.181 -2.451 1.041 -0.216 RESID 133 (A): -0.780 0.163 2.474 1.739 -1.350 -1.601 RESID 134 (W): 1.101 0.869 3.063 2.016 0.689 0.258 RESID 135 (T): 11.870 -0.102 -0.610 2.195 -2.311 0.383 RESID 136 (I): 3.327 0.289 -0.423 0.014 3.630 1.053 RESID 137 (L): -2.913 0.435 -1.864 -1.347 1.005 0.127 RESID 138 (L): 1.149 0.400 -1.982 0.787 0.599 0.509 RESID 139 (L): -2.571 -0.637 -2.302 2.008 0.569 0.799 RESID 140 (T): -0.054 0.249 0.820 -0.512 1.208 -0.502 RESID 141 (E): -2.064 0.230 1.781 -0.812 -0.789 0.479 RESID 142 (N): 1.067 -0.099 -0.462 1.097 -0.750 0.269 RESID 143 (F): -3.856 -0.090 0.776 0.772 0.901 -0.391 RESID 144 (L): -0.267 0.099 -1.592 -0.944 1.246 -0.636 RESID 145 (R): -1.185 0.030 -1.469 0.455 2.203 0.044 RESID 146 (D): -6.063 0.295 -1.043 -1.071 1.806 0.303 RESID 147 (T): -0.325 0.241 -0.032 -0.094 0.468 -0.114 RESID 148 (W): -1.806 0.014 -1.128 -1.751 1.743 -0.264 RESID 149 (C): -5.879 0.292 -2.687 -4.541 -0.427 -0.700 RESID 150 (N): -0.137 0.790 -1.924 -2.769 2.119 -0.272 RESID 151 (F): 2.524 0.035 ----- 2.956 0.198 -0.739 RESID 152 (Q): -8.981 0.116 -2.724 -0.857 -0.549 -0.521 RESID 153 (F): -1.689 0.208 -0.190 -0.625 -1.209 -0.800 RESID 154 (Y): 10.692 0.114 0.574 2.501 0.156 0.837 RESID 155 (T): 1.835 -0.186 1.007 3.725 0.764 0.325 RESID 156 (S): 1.952 0.292 0.374 -0.205 -0.133 0.932 RESID 157 (L): 2.197 -0.036 0.643 1.032 -0.684 -0.283 RESID 158 (M): -1.057 0.700 1.979 -1.210 ----- 0.650 RESID 159 (N): 0.802 -0.082 0.108 0.673 -0.990 0.257 RESID 160 (S): -2.083 0.172 3.839 0.859 0.053 0.594 RESID 161 (V): 3.664 -0.199 -0.047 1.991 -0.083 1.477 RESID 162 (N): -2.318 0.082 -0.596 -0.042 -0.129 0.052 RESID 163 (R): -1.035 0.239 0.680 0.909 0.846 0.334 RESID 164 (Q): -3.610 0.562 -0.727 -1.992 0.869 0.585 RESID 165 (H): 10.445 -0.492 1.488 2.329 2.265 -0.250 RESID 166 (K): 6.104 -0.540 1.116 5.279 -0.532 0.752 RESID 167 (Y): -5.121 0.802 -2.714 -1.462 1.024 1.027 RESID 168 (N): 10.534 0.271 0.742 1.790 2.736 0.558 RESID 169 (S): 2.219 0.080 0.279 0.929 -1.088 -0.754 RESID 170 (V): 3.674 0.081 1.783 -1.076 -0.554 -0.435 RESID 171 (I): -2.955 -0.113 0.009 -0.348 1.262 -0.208 RESID 172 (P): ----- -0.030 -1.378 0.281 1.285 ----- RESID 173 (M): -2.800 0.563 -0.966 -0.816 0.540 0.866 RESID 174 (R): 4.624 0.130 0.138 0.452 -2.612 0.605 RESID 175 (P): ----- -0.047 -1.269 -0.320 0.664 ----- RESID 176 (L): -3.709 -0.681 -0.469 1.006 1.895 -0.310 RESID 177 (N): -5.464 0.155 -1.683 -2.241 0.729 -0.954 RESID 178 (N): 0.009 -0.675 ----- 2.216 -1.184 0.967 RESID 179 (P): ----- 0.021 1.811 0.211 -1.148 ----- RESID 180 (L): -0.761 -0.520 -0.049 0.153 -1.107 -0.442 RESID 181 (P): ----- -0.251 0.504 0.843 0.154 ----- RESID 182 (R): 6.704 -0.194 3.518 1.748 0.866 0.590 RESID 183 (E): 0.171 0.003 -0.661 0.705 -0.939 1.512 RESID 184 (R): -0.071 -0.169 -1.498 -0.531 -1.039 -0.529 RESID 185 (T): 0.120 -0.435 -0.303 0.134 0.032 -0.121 RESID 186 (P): ----- 0.000 ----- 1.338 0.662 ----- RESID 187 (F): 7.813 -0.177 2.434 2.217 1.353 0.791 RESID 188 (A): -3.728 -0.374 -0.859 0.685 -0.285 1.247 RESID 189 (L): -8.986 0.255 -1.310 -3.146 0.294 -0.486 RESID 190 (Q): -0.037 -0.218 0.192 0.543 -0.918 -0.981 RESID 191 (T): -1.231 -0.334 -0.428 0.036 -0.827 -0.403 RESID 192 (I): -0.989 -0.226 0.671 1.418 -2.090 -0.056 RESID 193 (N): 1.410 -0.048 -0.398 0.565 0.552 -0.064 RESID 194 (A): -0.888 0.206 1.419 -0.205 -0.386 0.156 RESID 195 (L): -3.092 0.103 0.079 -1.005 0.764 0.303 RESID 196 (E): 5.049 0.096 -0.011 -0.946 -3.186 0.420 RESID 197 (E): 3.371 -1.585 -1.071 1.446 0.135 -0.980 RESID 198 (E): -5.483 -0.332 -0.069 0.066 0.325 0.190 RESID 199 (S): -0.729 -0.331 1.645 0.608 -0.023 -0.133 RESID 200 (R): ----- -0.085 0.776 1.060 -0.745 ----- RESID 201 (G): -0.781 ----- 0.130 0.738 ----- 0.210 RESID 202 (F): -1.569 -0.246 -1.611 2.139 -0.611 -0.026 RESID 203 (P): ----- 0.168 0.291 1.034 -0.049 ----- RESID 204 (T): -3.835 0.260 -0.095 -2.273 0.316 -0.758 RESID 205 (Q): 2.416 0.112 0.058 -0.302 -0.142 0.230 RESID 206 (V): -0.877 0.271 -0.691 1.394 0.624 0.360 RESID 207 (E): -2.066 0.031 0.450 0.059 0.117 -0.559 RESID 208 (R): -3.112 0.032 -0.621 -0.191 0.214 -0.075 RESID 209 (I): -0.100 0.148 1.334 -0.116 1.499 -0.194 RESID 210 (F): -0.774 -0.785 2.812 2.193 0.004 0.569 RESID 211 (Q): 2.452 -0.116 2.083 1.734 -0.574 0.028 RESID 212 (E): 3.545 1.605 0.373 0.049 0.490 0.763 RESID 213 (S): 0.739 -0.025 1.071 0.444 -0.766 0.793 RESID 214 (V): 2.655 -0.010 -0.019 0.781 -0.435 -0.804 RESID 215 (Y): 1.230 -0.342 -1.689 2.745 0.481 -0.432 RESID 216 (K): -1.379 -0.329 0.593 0.955 1.196 0.924 RESID 217 (T): 0.015 0.082 -0.042 0.238 0.252 -0.229 RESID 218 (Q): 1.744 0.471 -0.698 -0.978 ----- 0.747 RESID 219 (Q): -0.062 -1.471 -0.615 -0.445 0.376 0.713 RESID 220 (T): -1.232 -0.142 -1.183 -0.564 0.075 -0.744 RESID 221 (I): 1.889 -0.145 1.704 -0.578 0.430 -0.800 RESID 222 (W): 3.527 -0.848 0.752 1.499 -2.690 -0.090 RESID 223 (K): 0.548 -1.012 1.411 1.425 -0.162 0.329 RESID 224 (E): -1.298 -0.317 0.221 0.057 -0.550 -0.337 RESID 225 (T): -3.009 0.120 0.171 -1.166 0.958 -0.178 RESID 226 (R): 2.838 -0.059 -1.068 -2.310 -0.087 -0.174 RESID 227 (N): -0.660 -0.097 -1.262 -0.721 -0.465 -0.428 RESID 228 (M): 0.231 0.101 -1.038 -2.353 -0.303 0.323 RESID 229 (V): 1.345 0.050 -1.661 -2.710 0.879 0.395 RESID 230 (Q): 4.220 0.151 ----- -1.887 0.306 0.679 RESID 231 (R): ----- 0.265 -0.977 -1.900 ----- ----- RESID 232 (Q): 2.610 -0.197 1.270 0.955 -1.818 0.501 RESID 233 (F): 1.712 -0.138 1.216 1.020 -2.387 0.442 RESID 234 (I): 4.122 -0.209 -1.392 1.778 0.456 0.225 DATA CS_STAT_INFO N RMS: 3.734 ppm Count: 140 Average Difference: -0.046 +/- 3.748 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 167 Average Difference: -0.000 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 1.311 ppm Count: 147 Average Difference: -0.114 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 1.444 ppm Count: 159 Average Difference: -0.283 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 153 Average Difference: -0.130 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 147 Average Difference: -0.110 +/- 0.613 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.868 -0.400 RESID 71 (P): C 176.962 176.962 176.240 0.722 RESID 71 (P): CA 63.105 63.105 62.544 0.561 RESID 71 (P): CB 32.338 32.338 33.575 -1.236 RESID 72 (L): N 122.020 122.020 119.049 2.971 RESID 72 (L): HA 4.351 4.351 4.574 -0.223 RESID 72 (L): C 177.920 177.920 177.708 0.212 RESID 72 (L): CA 55.418 55.418 55.952 -0.534 RESID 72 (L): CB 42.186 42.186 42.054 0.132 RESID 72 (L): H 8.595 8.595 8.244 0.351 RESID 73 (G): N 110.197 110.197 109.265 0.932 RESID 73 (G): C 174.348 174.348 173.597 0.751 RESID 73 (G): CA 45.334 45.334 44.854 0.480 RESID 73 (G): H 8.542 8.542 8.155 0.387 RESID 74 (S): N 115.475 115.475 117.356 -1.881 RESID 74 (S): HA 4.450 4.450 4.632 -0.182 RESID 74 (S): C 174.565 174.565 174.728 -0.163 RESID 74 (S): CA 58.570 58.570 57.386 1.184 RESID 74 (S): CB 63.898 63.898 64.827 -0.929 RESID 74 (S): H 8.229 8.229 8.173 0.056 RESID 75 (E): N 122.107 122.107 123.236 -1.129 RESID 75 (E): HA 4.368 4.368 4.086 0.282 RESID 75 (E): C 176.281 176.281 175.769 0.512 RESID 75 (E): CA 56.552 56.552 57.072 -0.520 RESID 75 (E): CB 30.276 30.276 30.395 -0.119 RESID 75 (E): H 8.566 8.566 8.601 -0.035 RESID 76 (E): N 122.031 122.031 122.967 -0.936 RESID 76 (E): HA 4.438 4.438 4.628 -0.190 RESID 76 (E): C 175.709 175.709 175.231 0.478 RESID 76 (E): CA 56.644 56.644 55.455 1.189 RESID 76 (E): CB 30.639 30.639 30.775 -0.136 RESID 76 (E): H 8.454 8.454 8.635 -0.181 RESID 77 (V): N 121.821 121.821 125.305 -3.484 RESID 77 (V): HA 4.201 4.201 4.371 -0.170 RESID 77 (V): C 173.726 173.726 174.271 -0.545 RESID 77 (V): CA 61.275 61.275 60.911 0.364 RESID 77 (V): CB 34.463 34.463 34.367 0.096 RESID 77 (V): H 8.307 8.307 8.488 -0.181 RESID 78 (F): N 127.881 127.881 123.253 4.628 RESID 78 (F): HA 3.830 3.830 4.640 -0.810 RESID 78 (F): C 175.289 175.289 174.579 0.710 RESID 78 (F): CA 55.571 55.571 56.491 -0.920 RESID 78 (F): CB 38.141 38.141 38.907 -0.766 RESID 78 (F): H 8.450 8.450 8.518 -0.068 RESID 79 (L): N 128.836 128.836 121.052 7.784 RESID 79 (L): HA 3.882 3.882 3.885 -0.003 RESID 79 (L): C 176.524 176.524 176.140 0.384 RESID 79 (L): CA 54.976 54.976 55.798 -0.822 RESID 79 (L): CB 42.313 42.313 42.745 -0.431 RESID 79 (L): H 7.563 7.563 7.423 0.140 RESID 80 (K): N 117.990 117.990 124.002 -6.012 RESID 80 (K): HA 4.242 4.242 4.129 0.113 RESID 80 (K): C 175.996 175.996 175.798 0.198 RESID 80 (K): CA 60.912 60.912 58.086 2.826 RESID 80 (K): CB 32.044 32.044 34.687 -2.643 RESID 80 (K): H 8.391 8.391 8.036 0.355 RESID 81 (F): N 106.529 106.529 114.165 -7.636 RESID 81 (F): HA 6.391 6.391 4.614 1.778 RESID 81 (F): C 172.583 172.583 172.720 -0.137 RESID 81 (F): CA 55.220 55.220 56.837 -1.617 RESID 81 (F): CB 42.967 42.967 41.034 1.933 RESID 81 (F): H 6.761 6.761 7.569 -0.808 RESID 82 (V): HA 4.995 4.995 4.376 0.619 RESID 82 (V): C 176.693 176.693 174.111 2.582 RESID 82 (V): CA 60.222 60.222 59.035 1.187 RESID 82 (V): CB 36.508 36.508 34.719 1.789 RESID 82 (V): H 7.792 7.792 7.882 -0.090 RESID 83 (I): N 124.817 124.817 124.240 0.577 RESID 83 (I): HA 4.943 4.943 4.149 0.794 RESID 83 (I): C 174.354 174.354 173.835 0.519 RESID 83 (I): CA 60.694 60.694 59.990 0.704 RESID 83 (I): CB 38.611 38.611 38.695 -0.084 RESID 83 (I): H 9.025 9.025 7.763 1.262 RESID 84 (L): N 132.312 132.312 128.401 3.911 RESID 84 (L): HA 4.667 4.667 4.027 0.640 RESID 84 (L): C 175.232 175.232 175.160 0.072 RESID 84 (L): CA 55.291 55.291 54.869 0.422 RESID 84 (L): CB 42.706 42.706 42.022 0.684 RESID 84 (L): H 10.066 10.066 8.264 1.802 RESID 85 (H): HA 5.573 5.573 4.771 0.802 RESID 85 (H): C 172.642 172.642 173.365 -0.723 RESID 85 (H): CA 51.307 51.307 52.867 -1.560 RESID 85 (H): CB 34.598 34.598 31.291 3.307 RESID 85 (H): H 8.988 8.988 8.161 0.827 RESID 86 (A): N 123.524 123.524 121.602 1.922 RESID 86 (A): HA 4.543 4.543 4.685 -0.142 RESID 86 (A): C 181.404 181.404 177.186 4.218 RESID 86 (A): CA 51.443 51.443 50.625 0.818 RESID 86 (A): CB 18.995 18.995 21.159 -2.164 RESID 86 (A): H 9.436 9.436 8.063 1.373 RESID 87 (E): N 129.719 129.719 118.602 11.117 RESID 87 (E): HA 4.001 4.001 3.988 0.013 RESID 87 (E): C 179.956 179.956 176.663 3.293 RESID 87 (E): CA 61.029 61.029 58.601 2.428 RESID 87 (E): CB 29.373 29.373 29.627 -0.254 RESID 87 (E): H 9.922 9.922 8.747 1.175 RESID 88 (D): N 117.980 117.980 120.319 -2.339 RESID 88 (D): HA 4.695 4.695 4.521 0.174 RESID 88 (D): C 175.596 175.596 175.895 -0.299 RESID 88 (D): CA 56.427 56.427 56.014 0.413 RESID 88 (D): CB 40.671 40.671 40.830 -0.159 RESID 88 (D): H 9.212 9.212 8.224 0.988 RESID 89 (D): N 116.739 116.739 118.319 -1.580 RESID 89 (D): HA 5.377 5.377 4.798 0.579 RESID 89 (D): C 175.723 175.723 176.149 -0.426 RESID 89 (D): CA 53.345 53.345 53.497 -0.152 RESID 89 (D): CB 41.907 41.907 39.711 2.196 RESID 89 (D): H 7.794 7.794 8.352 -0.558 RESID 90 (T): N 118.331 118.331 114.761 3.570 RESID 90 (T): HA 3.307 3.307 3.405 -0.098 RESID 90 (T): C 174.378 174.378 175.310 -0.932 RESID 90 (T): CA 68.635 68.635 64.453 4.182 RESID 90 (T): CB 69.205 69.205 68.765 0.440 RESID 90 (T): H 7.605 7.605 7.880 -0.275 RESID 91 (D): N 119.419 119.419 119.842 -0.423 RESID 91 (D): HA 4.367 4.367 4.466 -0.099 RESID 91 (D): C 178.972 178.972 177.814 1.158 RESID 91 (D): CA 58.174 58.174 57.523 0.651 RESID 91 (D): CB 39.565 39.565 40.897 -1.332 RESID 91 (D): H 8.708 8.708 8.482 0.226 RESID 92 (E): N 124.598 124.598 121.487 3.111 RESID 92 (E): HA 4.626 4.626 4.113 0.513 RESID 92 (E): C 177.696 177.696 178.009 -0.313 RESID 92 (E): CA 57.870 57.870 58.922 -1.052 RESID 92 (E): CB 29.396 29.396 28.929 0.467 RESID 92 (E): H 7.833 7.833 7.990 -0.157 RESID 93 (A): N 121.509 121.509 121.937 -0.428 RESID 93 (A): HA 3.799 3.799 4.118 -0.319 RESID 93 (A): C 178.965 178.965 179.183 -0.218 RESID 93 (A): CA 55.630 55.630 55.128 0.502 RESID 93 (A): CB 17.944 17.944 18.628 -0.684 RESID 93 (A): H 8.407 8.407 7.690 0.717 RESID 94 (L): N 119.066 119.066 119.746 -0.680 RESID 94 (L): HA 4.017 4.017 4.181 -0.164 RESID 94 (L): C 178.508 178.508 178.312 0.196 RESID 94 (L): CA 57.768 57.768 57.673 0.095 RESID 94 (L): CB 42.130 42.130 41.064 1.066 RESID 94 (L): H 8.436 8.436 7.615 0.821 RESID 95 (R): N 120.555 120.555 119.275 1.280 RESID 95 (R): HA 3.992 3.992 4.013 -0.021 RESID 95 (R): C 180.277 180.277 178.817 1.460 RESID 95 (R): CA 60.067 60.067 58.645 1.422 RESID 95 (R): CB 29.175 29.175 29.446 -0.271 RESID 95 (R): H 7.856 7.856 8.338 -0.482 RESID 96 (V): N 120.718 120.718 119.441 1.277 RESID 96 (V): HA 3.524 3.524 3.798 -0.274 RESID 96 (V): C 176.850 176.850 177.350 -0.500 RESID 96 (V): CA 66.850 66.850 66.646 0.204 RESID 96 (V): CB 31.434 31.434 32.021 -0.587 RESID 96 (V): H 8.248 8.248 7.605 0.643 RESID 97 (Q): N 121.635 121.635 119.447 2.188 RESID 97 (Q): HA 3.792 3.792 4.008 -0.216 RESID 97 (Q): C 177.862 177.862 178.237 -0.375 RESID 97 (Q): CA 60.233 60.233 59.221 1.012 RESID 97 (Q): CB 27.897 27.897 27.727 0.170 RESID 97 (Q): H 8.973 8.973 8.303 0.670 RESID 98 (N): N 116.684 116.684 118.057 -1.373 RESID 98 (N): HA 4.526 4.526 4.598 -0.072 RESID 98 (N): C 176.429 176.429 177.055 -0.626 RESID 98 (N): CA 56.129 56.129 55.718 0.412 RESID 98 (N): CB 37.819 37.819 38.636 -0.817 RESID 98 (N): H 8.465 8.465 8.315 0.150 RESID 99 (L): N 122.785 122.785 119.166 3.619 RESID 99 (L): HA 4.342 4.342 4.347 -0.005 RESID 99 (L): C 179.296 179.296 178.331 0.965 RESID 99 (L): CA 58.282 58.282 56.992 1.290 RESID 99 (L): CB 43.059 43.059 42.311 0.748 RESID 99 (L): H 8.140 8.140 8.063 0.077 RESID 100 (L): N 117.443 117.443 120.651 -3.208 RESID 100 (L): HA 4.004 4.004 4.217 -0.213 RESID 100 (L): C 179.062 179.062 178.873 0.189 RESID 100 (L): CA 58.304 58.304 57.595 0.709 RESID 100 (L): CB 41.189 41.189 41.977 -0.788 RESID 100 (L): H 8.371 8.371 8.687 -0.316 RESID 101 (Q): N 114.953 114.953 116.304 -1.351 RESID 101 (Q): HA 4.187 4.187 4.270 -0.083 RESID 101 (Q): C 177.814 177.814 175.541 2.273 RESID 101 (Q): CA 59.512 59.512 56.797 2.716 RESID 101 (Q): CB 29.994 29.994 27.405 2.589 RESID 101 (Q): H 8.531 8.531 7.929 0.602 RESID 102 (D): N 117.937 117.937 120.888 -2.951 RESID 102 (D): HA 4.532 4.532 4.522 0.010 RESID 102 (D): C 177.576 177.576 175.838 1.738 RESID 102 (D): CA 56.543 56.543 55.104 1.439 RESID 102 (D): CB 40.049 40.049 41.284 -1.235 RESID 102 (D): H 9.018 9.018 8.343 0.675 RESID 103 (D): N 118.802 118.802 119.934 -1.132 RESID 103 (D): HA 4.538 4.538 4.120 0.418 RESID 103 (D): C 178.115 178.115 177.263 0.852 RESID 103 (D): CA 56.612 56.612 56.415 0.197 RESID 103 (D): CB 39.856 39.856 40.545 -0.689 RESID 103 (D): H 7.950 7.950 8.229 -0.279 RESID 104 (F): N 112.778 112.778 114.702 -1.924 RESID 104 (F): HA 4.625 4.625 4.662 -0.037 RESID 104 (F): C 176.336 176.336 176.374 -0.038 RESID 104 (F): CA 58.303 58.303 57.016 1.287 RESID 104 (F): CB 40.282 40.282 40.342 -0.060 RESID 104 (F): H 7.181 7.181 7.227 -0.046 RESID 105 (G): N 108.053 108.053 109.546 -1.493 RESID 105 (G): C 174.593 174.593 174.553 0.040 RESID 105 (G): CA 47.237 47.237 44.997 2.240 RESID 105 (G): H 6.783 6.783 7.960 -1.177 RESID 106 (I): N 124.005 124.005 122.933 1.072 RESID 106 (I): HA 3.837 3.837 4.204 -0.367 RESID 106 (I): C 172.315 172.315 174.081 -1.766 RESID 106 (I): CA 60.252 60.252 59.965 0.287 RESID 106 (I): CB 36.494 36.494 35.361 1.133 RESID 106 (I): H 8.682 8.682 8.257 0.425 RESID 107 (K): N 121.927 121.927 125.210 -3.283 RESID 107 (K): HA 4.697 4.697 4.969 -0.272 RESID 107 (K): CA 53.101 53.101 52.584 0.517 RESID 107 (K): CB 35.257 35.257 33.126 2.131 RESID 107 (K): H 8.084 8.084 7.643 0.441 RESID 108 (P): HA 4.699 4.699 4.470 0.229 RESID 108 (P): C 174.803 174.803 176.133 -1.330 RESID 108 (P): CA 62.155 62.155 62.854 -0.699 RESID 108 (P): CB 34.658 34.658 32.420 2.238 RESID 109 (G): N 109.491 109.491 107.943 1.548 RESID 109 (G): C 171.469 171.469 172.686 -1.217 RESID 109 (G): CA 43.517 43.517 44.015 -0.498 RESID 109 (G): H 7.983 7.983 8.295 -0.312 RESID 110 (I): N 113.678 113.678 123.668 -9.990 RESID 110 (I): HA 4.804 4.804 4.425 0.379 RESID 110 (I): C 174.798 174.798 173.665 1.133 RESID 110 (I): CA 59.955 59.955 59.294 0.661 RESID 110 (I): CB 43.231 43.231 41.528 1.703 RESID 110 (I): H 7.176 7.176 8.221 -1.045 RESID 111 (I): N 115.809 115.809 120.220 -4.411 RESID 111 (I): HA 5.144 5.144 4.214 0.930 RESID 111 (I): C 177.098 177.098 175.304 1.794 RESID 111 (I): CA 60.036 60.036 59.656 0.380 RESID 111 (I): CB 38.631 38.631 39.554 -0.923 RESID 111 (I): H 8.371 8.371 8.076 0.295 RESID 112 (F): N 123.974 123.974 121.154 2.820 RESID 112 (F): HA 4.223 4.223 4.404 -0.181 RESID 112 (F): C 177.023 177.023 175.590 1.433 RESID 112 (F): CA 61.757 61.757 60.059 1.698 RESID 112 (F): CB 40.379 40.379 39.763 0.616 RESID 112 (F): H 9.410 9.410 7.814 1.596 RESID 113 (A): HA 4.164 4.164 4.384 -0.220 RESID 113 (A): CA 54.431 54.431 53.167 1.264 RESID 113 (A): CB 19.709 19.709 18.699 1.010 RESID 113 (A): H 9.707 9.707 8.650 1.057 RESID 114 (E): HA 4.380 4.380 4.400 -0.020 RESID 114 (E): C 176.521 176.521 176.939 -0.418 RESID 114 (E): CA 55.915 55.915 56.106 -0.191 RESID 114 (E): CB 30.180 30.180 30.857 -0.677 RESID 114 (E): H 7.804 7.804 7.745 0.059 RESID 115 (M): N 121.325 121.325 120.568 0.757 RESID 115 (M): HA 4.303 4.303 4.727 -0.424 RESID 115 (M): C 173.968 173.968 174.375 -0.407 RESID 115 (M): CA 55.062 55.062 53.498 1.564 RESID 115 (M): CB 31.976 31.976 32.094 -0.118 RESID 115 (M): H 7.514 7.514 7.795 -0.281 RESID 116 (P): HA 4.292 4.292 4.440 -0.148 RESID 116 (P): C 176.829 176.829 175.616 1.213 RESID 116 (P): CA 63.807 63.807 63.495 0.312 RESID 116 (P): CB 31.459 31.459 30.473 0.986 RESID 117 (H): HA 4.680 4.680 4.463 0.217 RESID 117 (H): C 175.685 175.685 172.976 2.709 RESID 117 (H): CA 55.391 55.391 56.365 -0.974 RESID 117 (H): CB 29.986 29.986 31.399 -1.413 RESID 117 (H): H 8.366 8.366 8.041 0.325 RESID 118 (G): N 108.899 108.899 112.140 -3.241 RESID 118 (G): CA 45.325 45.325 45.023 0.302 RESID 118 (G): H 8.450 8.450 8.027 0.423 RESID 119 (R): N 118.493 118.493 120.675 -2.182 RESID 119 (R): H 8.340 8.340 8.246 0.094 RESID 120 (Q): CB 29.683 29.683 29.078 0.606 RESID 120 (Q): H 7.925 7.925 8.280 -0.355 RESID 121 (H): HA 4.523 4.523 4.653 -0.130 RESID 121 (H): CA 56.604 56.604 55.231 1.373 RESID 121 (H): CB 30.351 30.351 31.588 -1.237 RESID 122 (L): N 121.248 121.248 123.399 -2.151 RESID 122 (L): HA 4.217 4.217 4.392 -0.175 RESID 122 (L): CA 55.093 55.093 54.703 0.390 RESID 122 (L): CB 41.911 41.911 43.036 -1.125 RESID 122 (L): H 7.991 7.991 8.218 -0.227 RESID 123 (Q): N 120.331 120.331 121.470 -1.139 RESID 123 (Q): CB 29.674 29.674 29.570 0.104 RESID 123 (Q): H 8.324 8.324 8.520 -0.196 RESID 124 (N): HA 3.904 3.904 4.663 -0.759 RESID 125 (L): HA 3.585 3.585 4.330 -0.745 RESID 125 (L): C 178.480 178.480 177.493 0.987 RESID 125 (L): CA 57.197 57.197 57.262 -0.065 RESID 125 (L): CB 40.425 40.425 41.929 -1.504 RESID 126 (D): N 118.356 118.356 120.927 -2.571 RESID 126 (D): HA 4.423 4.423 4.212 0.211 RESID 126 (D): C 179.291 179.291 177.526 1.765 RESID 126 (D): CA 57.729 57.729 58.045 -0.316 RESID 126 (D): CB 40.101 40.101 40.513 -0.412 RESID 126 (D): H 7.786 7.786 7.931 -0.145 RESID 127 (D): HA 4.535 4.535 4.233 0.302 RESID 127 (D): CA 56.882 56.882 56.827 0.055 RESID 127 (D): CB 39.678 39.678 40.333 -0.655 RESID 128 (A): HA 3.996 3.996 4.143 -0.147 RESID 128 (A): CA 54.072 54.072 54.531 -0.459 RESID 128 (A): CB 18.621 18.621 19.066 -0.445 RESID 129 (V): N 113.952 113.952 116.123 -2.171 RESID 129 (V): HA 5.338 5.338 4.072 1.266 RESID 129 (V): CA 62.445 62.445 61.726 0.719 RESID 129 (V): CB 33.008 33.008 29.919 3.088 RESID 129 (V): H 7.791 7.791 7.197 0.594 RESID 130 (N): HA 4.230 4.230 4.901 -0.671 RESID 130 (N): CB 41.594 41.594 40.994 0.600 RESID 130 (N): H 7.120 7.120 7.432 -0.312 RESID 131 (G): C 172.482 172.482 172.879 -0.397 RESID 131 (G): CA 45.545 45.545 45.599 -0.054 RESID 132 (S): N 111.392 111.392 115.854 -4.462 RESID 132 (S): HA 4.401 4.401 4.253 0.148 RESID 132 (S): C 172.693 172.693 173.036 -0.343 RESID 132 (S): CA 55.450 55.450 57.239 -1.790 RESID 132 (S): CB 66.854 66.854 66.041 0.812 RESID 132 (S): H 7.189 7.189 7.194 -0.005 RESID 133 (A): N 121.359 121.359 123.439 -2.080 RESID 133 (A): HA 4.435 4.435 4.314 0.121 RESID 133 (A): C 177.717 177.717 175.022 2.695 RESID 133 (A): CA 53.160 53.160 51.377 1.783 RESID 133 (A): CB 18.578 18.578 20.039 -1.461 RESID 133 (A): H 6.930 6.930 8.533 -1.603 RESID 134 (W): N 114.958 114.958 114.563 0.395 RESID 134 (W): HA 5.855 5.855 5.139 0.716 RESID 134 (W): C 177.146 177.146 174.841 2.305 RESID 134 (W): CA 58.416 58.416 55.897 2.519 RESID 134 (W): CB 32.868 32.868 31.811 1.057 RESID 134 (W): H 7.872 7.872 7.462 0.410 RESID 135 (T): N 121.820 121.820 111.031 10.789 RESID 135 (T): HA 5.278 5.278 5.233 0.045 RESID 135 (T): C 173.684 173.684 174.406 -0.722 RESID 135 (T): CA 62.154 62.154 59.492 2.662 RESID 135 (T): CB 69.761 69.761 71.910 -2.149 RESID 135 (T): H 8.979 8.979 8.675 0.304 RESID 136 (I): N 128.878 128.878 123.882 4.996 RESID 136 (I): HA 4.946 4.946 5.229 -0.283 RESID 136 (I): C 175.262 175.262 175.211 0.051 RESID 136 (I): CA 59.626 59.626 58.613 1.013 RESID 136 (I): CB 39.775 39.775 38.636 1.139 RESID 136 (I): H 9.521 9.521 8.235 1.286 RESID 137 (L): N 126.554 126.554 127.097 -0.543 RESID 137 (L): HA 4.786 4.786 4.924 -0.138 RESID 137 (L): C 173.786 173.786 176.241 -2.455 RESID 137 (L): CA 52.498 52.498 52.556 -0.058 RESID 137 (L): CB 41.216 41.216 41.997 -0.781 RESID 137 (L): H 8.539 8.539 8.214 0.325 RESID 138 (L): N 126.236 126.236 125.209 1.027 RESID 138 (L): HA 4.312 4.312 4.104 0.208 RESID 138 (L): C 173.751 173.751 176.219 -2.468 RESID 138 (L): CA 54.761 54.761 53.776 0.985 RESID 138 (L): CB 41.669 41.669 39.867 1.802 RESID 138 (L): H 7.954 7.954 7.458 0.496 RESID 139 (L): N 126.937 126.937 129.281 -2.344 RESID 139 (L): HA 3.632 3.632 4.272 -0.640 RESID 139 (L): C 173.927 173.927 175.696 -1.769 RESID 139 (L): CA 56.748 56.748 55.934 0.814 RESID 139 (L): CB 40.962 40.962 41.050 -0.088 RESID 139 (L): H 8.737 8.737 8.036 0.701 RESID 140 (T): N 116.658 116.658 118.288 -1.630 RESID 140 (T): HA 4.846 4.846 4.577 0.269 RESID 140 (T): C 175.516 175.516 174.778 0.738 RESID 140 (T): CA 59.850 59.850 60.264 -0.414 RESID 140 (T): CB 73.512 73.512 71.861 1.651 RESID 140 (T): H 7.223 7.223 7.771 -0.548 RESID 141 (E): N 120.916 120.916 120.933 -0.017 RESID 141 (E): HA 4.151 4.151 4.026 0.125 RESID 141 (E): C 179.685 179.685 177.861 1.824 RESID 141 (E): CA 60.026 60.026 60.415 -0.389 RESID 141 (E): CB 28.761 28.761 29.854 -1.093 RESID 141 (E): H 9.694 9.694 8.965 0.729 RESID 142 (N): N 118.393 118.393 116.997 1.396 RESID 142 (N): HA 4.463 4.463 4.605 -0.142 RESID 142 (N): C 176.654 176.654 176.748 -0.094 RESID 142 (N): CA 56.306 56.306 55.053 1.253 RESID 142 (N): CB 37.416 37.416 37.802 -0.386 RESID 142 (N): H 8.390 8.390 8.492 -0.102 RESID 143 (F): N 116.911 116.911 121.695 -4.784 RESID 143 (F): HA 4.300 4.300 4.266 0.034 RESID 143 (F): C 177.764 177.764 176.746 1.018 RESID 143 (F): CA 61.410 61.410 60.187 1.224 RESID 143 (F): CB 39.996 39.996 39.222 0.774 RESID 143 (F): H 7.857 7.857 8.202 -0.345 RESID 144 (L): N 120.359 120.359 121.204 -0.845 RESID 144 (L): HA 4.113 4.113 4.019 0.094 RESID 144 (L): C 177.076 177.076 178.246 -1.170 RESID 144 (L): CA 57.663 57.663 58.660 -0.997 RESID 144 (L): CB 42.413 42.413 41.109 1.304 RESID 144 (L): H 8.054 8.054 7.561 0.493 RESID 145 (R): N 116.602 116.602 117.937 -1.335 RESID 145 (R): HA 4.091 4.091 4.119 -0.028 RESID 145 (R): C 177.311 177.311 178.192 -0.881 RESID 145 (R): CA 58.679 58.679 58.449 0.230 RESID 145 (R): CB 31.253 31.253 29.079 2.174 RESID 145 (R): H 7.801 7.801 8.035 -0.234 RESID 146 (D): N 113.741 113.741 119.471 -5.730 RESID 146 (D): HA 4.869 4.869 4.425 0.444 RESID 146 (D): C 177.071 177.071 177.854 -0.783 RESID 146 (D): CA 55.630 55.630 57.133 -1.503 RESID 146 (D): CB 42.599 42.599 40.912 1.687 RESID 146 (D): H 8.356 8.356 7.950 0.406 RESID 147 (T): N 116.904 116.904 115.921 0.983 RESID 147 (T): HA 4.337 4.337 3.874 0.463 RESID 147 (T): C 176.428 176.428 175.433 0.995 RESID 147 (T): CA 65.465 65.465 64.867 0.598 RESID 147 (T): CB 68.835 68.835 68.787 0.048 RESID 147 (T): H 7.740 7.740 7.438 0.302 RESID 148 (W): N 120.338 120.338 121.580 -1.242 RESID 148 (W): HA 3.825 3.825 3.925 -0.101 RESID 148 (W): C 176.661 176.661 177.923 -1.262 RESID 148 (W): CA 58.972 58.972 60.578 -1.606 RESID 148 (W): CB 30.748 30.748 29.346 1.402 RESID 148 (W): H 8.245 8.245 8.423 -0.178 RESID 149 (C): N 111.177 111.177 117.401 -6.224 RESID 149 (C): HA 4.127 4.127 3.837 0.290 RESID 149 (C): C 174.065 174.065 176.495 -2.430 RESID 149 (C): CA 58.482 58.482 62.551 -4.069 RESID 149 (C): CB 26.987 26.987 27.346 -0.359 RESID 149 (C): H 7.045 7.045 7.554 -0.509 RESID 150 (N): N 118.034 118.034 118.625 -0.591 RESID 150 (N): HA 5.218 5.218 4.462 0.756 RESID 150 (N): C 175.839 175.839 177.949 -2.110 RESID 150 (N): CA 53.355 53.355 56.669 -3.314 RESID 150 (N): CB 40.393 40.393 38.313 2.080 RESID 150 (N): H 7.589 7.589 7.387 0.202 RESID 151 (F): N 122.427 122.427 116.724 5.703 RESID 151 (F): HA 3.886 3.886 4.706 -0.820 RESID 151 (F): CA 61.683 61.683 58.281 3.402 RESID 151 (F): CB 37.439 37.439 37.723 -0.284 RESID 151 (F): H 7.857 7.857 8.275 -0.418 RESID 152 (Q): N 109.068 109.068 119.453 -10.385 RESID 152 (Q): HA 3.904 3.904 3.891 0.013 RESID 152 (Q): C 175.732 175.732 178.080 -2.348 RESID 152 (Q): CA 57.067 57.067 58.604 -1.537 RESID 152 (Q): CB 27.431 27.431 28.244 -0.813 RESID 152 (Q): H 7.641 7.641 7.819 -0.178 RESID 153 (F): N 117.576 117.576 117.293 0.283 RESID 153 (F): HA 4.410 4.410 4.430 -0.020 RESID 153 (F): C 174.659 174.659 175.357 -0.698 RESID 153 (F): CA 57.631 57.631 57.787 -0.156 RESID 153 (F): CB 38.362 38.362 40.047 -1.685 RESID 153 (F): H 6.917 6.917 7.669 -0.752 RESID 154 (Y): N 120.952 120.952 118.630 2.322 RESID 154 (Y): HA 4.734 4.734 4.543 0.191 RESID 154 (Y): C 175.226 175.226 175.600 -0.374 RESID 154 (Y): CA 58.430 58.430 56.944 1.486 RESID 154 (Y): CB 38.287 38.287 38.166 0.121 RESID 154 (Y): H 7.742 7.742 7.566 0.176 RESID 155 (T): N 119.999 119.999 119.235 0.764 RESID 155 (T): HA 3.791 3.791 4.077 -0.286 RESID 155 (T): C 176.811 176.811 175.727 1.084 RESID 155 (T): CA 66.374 66.374 65.103 1.272 RESID 155 (T): CB 69.285 69.285 68.802 0.483 RESID 155 (T): H 8.908 8.908 8.513 0.395 RESID 156 (S): N 119.594 119.594 116.842 2.752 RESID 156 (S): HA 4.382 4.382 4.206 0.176 RESID 156 (S): C 176.859 176.859 175.860 0.999 RESID 156 (S): CA 62.313 62.313 61.168 1.145 RESID 156 (S): CB 62.501 62.501 62.763 -0.262 RESID 156 (S): H 9.186 9.186 8.273 0.913 RESID 157 (L): N 122.924 122.924 121.240 1.684 RESID 157 (L): HA 3.933 3.933 4.128 -0.195 RESID 157 (L): C 178.537 178.537 178.488 0.049 RESID 157 (L): CA 58.194 58.194 56.636 1.558 RESID 157 (L): CB 41.231 41.231 41.503 -0.272 RESID 157 (L): H 7.734 7.734 7.847 -0.113 RESID 158 (M): N 116.451 116.451 117.760 -1.309 RESID 158 (M): HA 4.510 4.510 3.790 0.720 RESID 158 (M): C 179.292 179.292 178.373 0.919 RESID 158 (M): CA 56.193 56.193 58.098 -1.905 RESID 158 (M): H 8.366 8.366 7.856 0.510 RESID 159 (N): N 118.316 118.316 116.811 1.505 RESID 159 (N): HA 4.569 4.569 4.494 0.075 RESID 159 (N): C 177.766 177.766 178.169 -0.403 RESID 159 (N): CA 56.009 56.009 56.100 -0.091 RESID 159 (N): CB 36.843 36.843 38.551 -1.708 RESID 159 (N): H 8.534 8.534 7.733 0.801 RESID 160 (S): N 115.660 115.660 116.783 -1.123 RESID 160 (S): HA 4.580 4.580 4.129 0.451 RESID 160 (S): C 180.435 180.435 176.045 4.390 RESID 160 (S): CA 61.615 61.615 61.056 0.559 RESID 160 (S): CB 62.656 62.656 62.877 -0.221 RESID 160 (S): H 8.154 8.154 8.054 0.100 RESID 161 (V): N 125.026 125.026 120.165 4.861 RESID 161 (V): HA 3.579 3.579 3.665 -0.086 RESID 161 (V): C 176.113 176.113 175.569 0.544 RESID 161 (V): CA 67.327 67.327 66.019 1.308 RESID 161 (V): CB 31.640 31.640 30.931 0.709 RESID 161 (V): H 8.861 8.861 8.085 0.776 RESID 162 (N): N 114.341 114.341 116.108 -1.767 RESID 162 (N): HA 4.817 4.817 4.667 0.150 RESID 162 (N): C 174.019 174.019 174.921 -0.902 RESID 162 (N): CA 53.401 53.401 52.697 0.704 RESID 162 (N): CB 38.448 38.448 39.268 -0.820 RESID 162 (N): H 8.116 8.116 7.530 0.586 RESID 163 (R): N 115.305 115.305 116.675 -1.370 RESID 163 (R): HA 4.288 4.288 3.896 0.392 RESID 163 (R): C 176.343 176.343 175.099 1.244 RESID 163 (R): CA 57.698 57.698 57.202 0.496 RESID 163 (R): CB 27.739 27.739 27.147 0.592 RESID 163 (R): H 8.291 8.291 8.101 0.190 RESID 164 (Q): N 114.381 114.381 116.981 -2.600 RESID 164 (Q): HA 4.614 4.614 4.124 0.490 RESID 164 (Q): C 175.660 175.660 176.835 -1.175 RESID 164 (Q): CA 54.464 54.464 56.948 -2.484 RESID 164 (Q): CB 30.278 30.278 29.121 1.157 RESID 164 (Q): H 8.823 8.823 8.029 0.794 RESID 165 (H): N 123.565 123.565 114.244 9.321 RESID 165 (H): HA 4.237 4.237 4.662 -0.425 RESID 165 (H): C 176.474 176.474 174.528 1.946 RESID 165 (H): CA 57.096 57.096 54.997 2.099 RESID 165 (H): CB 31.549 31.549 28.256 3.293 RESID 165 (H): H 8.008 8.008 8.296 -0.288 RESID 166 (K): N 126.909 126.909 121.483 5.426 RESID 166 (K): HA 4.000 4.000 4.496 -0.496 RESID 166 (K): C 177.153 177.153 175.807 1.346 RESID 166 (K): CA 59.046 59.046 53.416 5.630 RESID 166 (K): CB 33.665 33.665 34.626 -0.961 RESID 166 (K): H 8.320 8.320 7.356 0.964 RESID 167 (Y): N 113.200 113.200 117.884 -4.684 RESID 167 (Y): HA 5.097 5.097 4.222 0.875 RESID 167 (Y): C 172.019 172.019 175.218 -3.199 RESID 167 (Y): CA 57.352 57.352 60.100 -2.748 RESID 167 (Y): CB 39.241 39.241 38.127 1.114 RESID 167 (Y): H 9.807 9.807 8.607 1.200 RESID 168 (N): N 125.160 125.160 115.881 9.279 RESID 168 (N): HA 5.260 5.260 4.936 0.324 RESID 168 (N): C 174.604 174.604 174.102 0.502 RESID 168 (N): CA 52.756 52.756 51.973 0.783 RESID 168 (N): CB 43.056 43.056 39.829 3.227 RESID 168 (N): H 7.910 7.910 6.595 1.315 RESID 169 (S): N 117.630 117.630 116.371 1.259 RESID 169 (S): HA 4.913 4.913 4.658 0.255 RESID 169 (S): C 173.136 173.136 173.386 -0.250 RESID 169 (S): CA 57.629 57.629 57.439 0.190 RESID 169 (S): CB 65.921 65.921 66.386 -0.465 RESID 169 (S): H 7.778 7.778 8.022 -0.244 RESID 170 (V): N 120.328 120.328 122.450 -2.122 RESID 170 (V): HA 5.092 5.092 4.756 0.336 RESID 170 (V): C 175.461 175.461 175.570 -0.109 RESID 170 (V): CA 60.171 60.171 61.154 -0.983 RESID 170 (V): CB 33.668 33.668 33.006 0.662 RESID 170 (V): H 8.203 8.203 8.656 -0.453 RESID 171 (I): N 123.237 123.237 127.713 -4.476 RESID 171 (I): HA 4.711 4.711 4.718 -0.007 RESID 171 (I): C 174.028 174.028 173.375 0.653 RESID 171 (I): CA 56.099 56.099 57.090 -0.991 RESID 171 (I): CB 40.482 40.482 39.268 1.214 RESID 171 (I): H 9.012 9.012 9.202 -0.190 RESID 172 (P): HA 4.595 4.595 4.839 -0.244 RESID 172 (P): C 174.587 174.587 176.290 -1.703 RESID 172 (P): CA 62.498 62.498 62.301 0.197 RESID 172 (P): CB 32.485 32.485 31.570 0.915 RESID 173 (M): N 123.316 123.316 126.457 -3.141 RESID 173 (M): HA 5.487 5.487 4.871 0.616 RESID 173 (M): C 173.766 173.766 174.952 -1.186 RESID 173 (M): CA 53.912 53.912 55.676 -1.764 RESID 173 (M): CB 36.600 36.600 35.160 1.440 RESID 173 (M): H 9.082 9.082 8.314 0.768 RESID 174 (R): N 127.500 127.500 122.983 4.517 RESID 174 (R): HA 5.000 5.000 4.926 0.074 RESID 174 (R): C 173.940 173.940 173.766 0.174 RESID 174 (R): CA 52.954 52.954 52.369 0.585 RESID 174 (R): CB 30.546 30.546 31.294 -0.748 RESID 174 (R): H 8.822 8.822 8.851 -0.029 RESID 175 (P): HA 4.744 4.744 4.445 0.299 RESID 175 (P): C 175.505 175.505 176.328 -0.823 RESID 175 (P): CA 61.837 61.837 62.235 -0.398 RESID 175 (P): CB 33.332 33.332 32.600 0.732 RESID 176 (L): N 115.861 115.861 120.883 -5.022 RESID 176 (L): HA 3.674 3.674 4.405 -0.731 RESID 176 (L): C 177.418 177.418 178.089 -0.671 RESID 176 (L): CA 57.282 57.282 55.733 1.549 RESID 176 (L): CB 43.799 43.799 40.983 2.816 RESID 176 (L): H 8.092 8.092 8.197 -0.105 RESID 177 (N): N 110.979 110.979 117.374 -6.395 RESID 177 (N): HA 4.731 4.731 4.579 0.152 RESID 177 (N): C 173.079 173.079 175.115 -2.036 RESID 177 (N): CA 52.423 52.423 54.350 -1.927 RESID 177 (N): CB 39.418 39.418 38.828 0.590 RESID 177 (N): H 7.181 7.181 8.216 -1.035 RESID 178 (N): N 117.997 117.997 118.706 -0.709 RESID 178 (N): HA 4.367 4.367 5.008 -0.641 RESID 178 (N): CA 53.426 53.426 50.857 2.569 RESID 178 (N): CB 38.787 38.787 40.163 -1.376 RESID 178 (N): H 9.052 9.052 7.903 1.149 RESID 179 (P): HA 4.430 4.430 4.414 0.016 RESID 179 (P): C 177.073 177.073 175.230 1.843 RESID 179 (P): CA 62.810 62.810 62.662 0.148 RESID 179 (P): CB 31.286 31.286 32.407 -1.121 RESID 180 (L): N 123.894 123.894 124.369 -0.475 RESID 180 (L): HA 4.309 4.309 4.860 -0.551 RESID 180 (L): C 174.352 174.352 174.663 -0.311 RESID 180 (L): CA 51.976 51.976 51.814 0.162 RESID 180 (L): CB 43.561 43.561 44.819 -1.258 RESID 180 (L): H 7.873 7.873 8.265 -0.392 RESID 181 (P): HA 4.406 4.406 4.694 -0.288 RESID 181 (P): C 178.584 178.584 177.439 1.145 RESID 181 (P): CA 63.248 63.248 62.171 1.077 RESID 181 (P): CB 32.570 32.570 32.535 0.035 RESID 182 (R): N 126.222 126.222 121.924 4.298 RESID 182 (R): HA 3.709 3.709 3.952 -0.243 RESID 182 (R): C 179.685 179.685 177.045 2.640 RESID 182 (R): CA 60.639 60.639 58.809 1.830 RESID 182 (R): CB 29.946 29.946 29.315 0.631 RESID 182 (R): H 9.236 9.236 8.633 0.603 RESID 183 (E): N 117.101 117.101 116.929 0.172 RESID 183 (E): HA 4.152 4.152 4.068 0.084 RESID 183 (E): C 176.838 176.838 177.189 -0.351 RESID 183 (E): CA 58.799 58.799 58.490 0.308 RESID 183 (E): CB 28.263 28.263 28.977 -0.714 RESID 183 (E): H 9.859 9.859 8.462 1.397 RESID 184 (R): N 117.188 117.188 117.604 -0.416 RESID 184 (R): HA 4.338 4.338 4.432 -0.094 RESID 184 (R): C 175.299 175.299 176.005 -0.706 RESID 184 (R): CA 55.164 55.164 55.853 -0.689 RESID 184 (R): CB 30.712 30.712 30.945 -0.234 RESID 184 (R): H 7.453 7.453 8.199 -0.746 RESID 185 (T): N 118.284 118.284 116.770 1.514 RESID 185 (T): HA 3.847 3.847 4.304 -0.457 RESID 185 (T): C 172.217 172.217 172.898 -0.681 RESID 185 (T): CA 62.037 62.037 60.263 1.774 RESID 185 (T): CB 69.518 69.518 68.783 0.735 RESID 185 (T): H 7.395 7.395 7.146 0.249 RESID 186 (P): HA 4.127 4.127 4.266 -0.139 RESID 186 (P): CA 62.876 62.876 61.575 1.301 RESID 186 (P): CB 32.646 32.646 31.850 0.796 RESID 187 (F): N 125.626 125.626 117.674 7.952 RESID 187 (F): HA 4.051 4.051 4.423 -0.372 RESID 187 (F): C 178.110 178.110 175.274 2.836 RESID 187 (F): CA 62.064 62.064 59.538 2.526 RESID 187 (F): CB 38.873 38.873 37.766 1.107 RESID 187 (F): H 8.787 8.787 7.841 0.946 RESID 188 (A): N 118.568 118.568 121.918 -3.350 RESID 188 (A): HA 4.076 4.076 4.576 -0.500 RESID 188 (A): C 178.312 178.312 179.448 -1.136 RESID 188 (A): CA 54.355 54.355 53.399 0.956 RESID 188 (A): CB 18.958 18.958 19.839 -0.881 RESID 188 (A): H 9.102 9.102 7.652 1.450 RESID 189 (L): N 109.912 109.912 120.820 -10.908 RESID 189 (L): HA 4.397 4.397 4.035 0.362 RESID 189 (L): C 177.467 177.467 178.913 -1.446 RESID 189 (L): CA 53.435 53.435 57.399 -3.964 RESID 189 (L): CB 41.928 41.928 41.727 0.201 RESID 189 (L): H 7.448 7.448 7.921 -0.473 RESID 190 (Q): N 118.822 118.822 116.146 2.676 RESID 190 (Q): HA 4.063 4.063 4.118 -0.055 RESID 190 (Q): C 176.574 176.574 176.595 -0.021 RESID 190 (Q): CA 57.898 57.898 57.894 0.004 RESID 190 (Q): CB 28.201 28.201 28.713 -0.512 RESID 190 (Q): H 7.589 7.589 8.393 -0.804 RESID 191 (T): N 107.881 107.881 109.971 -2.090 RESID 191 (T): HA 4.267 4.267 4.548 -0.281 RESID 191 (T): C 173.935 173.935 174.086 -0.151 RESID 191 (T): CA 61.435 61.435 61.496 -0.061 RESID 191 (T): CB 68.910 68.910 69.261 -0.351 RESID 191 (T): H 7.378 7.378 7.559 -0.181 RESID 192 (I): N 120.903 120.903 121.839 -0.936 RESID 192 (I): HA 4.156 4.156 4.393 -0.236 RESID 192 (I): C 175.244 175.244 175.249 -0.005 RESID 192 (I): CA 60.808 60.808 59.695 1.113 RESID 192 (I): CB 39.705 39.705 41.613 -1.908 RESID 192 (I): H 7.247 7.247 7.880 -0.633 RESID 193 (N): N 123.645 123.645 122.856 0.789 RESID 193 (N): HA 4.434 4.434 4.648 -0.214 RESID 193 (N): C 173.775 173.775 174.703 -0.928 RESID 193 (N): CA 54.222 54.222 52.663 1.559 RESID 193 (N): CB 38.172 38.172 36.903 1.269 RESID 193 (N): H 8.491 8.491 8.655 -0.164 RESID 194 (A): N 123.573 123.573 123.653 -0.080 RESID 194 (A): HA 4.610 4.610 4.256 0.354 RESID 194 (A): C 177.967 177.967 176.341 1.626 RESID 194 (A): CA 50.876 50.876 51.900 -1.024 RESID 194 (A): CB 20.142 20.142 20.038 0.104 RESID 194 (A): H 8.028 8.028 8.039 -0.011 RESID 195 (L): N 120.688 120.688 121.290 -0.602 RESID 195 (L): HA 4.538 4.538 4.667 -0.129 RESID 195 (L): C 175.857 175.857 175.335 0.522 RESID 195 (L): CA 53.843 53.843 53.889 -0.046 RESID 195 (L): CB 44.325 44.325 43.659 0.666 RESID 195 (L): H 8.592 8.592 7.895 0.697 RESID 196 (E): N 125.671 125.671 124.965 0.706 RESID 196 (E): HA 4.751 4.751 4.470 0.281 RESID 196 (E): C 175.517 175.517 175.459 0.058 RESID 196 (E): CA 54.873 54.873 56.136 -1.263 RESID 196 (E): CB 30.224 30.224 31.974 -1.750 RESID 196 (E): H 9.179 9.179 8.946 0.233 RESID 197 (E): N 126.907 126.907 124.299 2.608 RESID 197 (E): HA 2.522 2.522 3.574 -1.052 RESID 197 (E): C 175.709 175.709 176.341 -0.632 RESID 197 (E): CA 58.585 58.585 56.858 1.727 RESID 197 (E): CB 30.408 30.408 30.144 0.264 RESID 197 (E): H 7.843 7.843 8.531 -0.688 RESID 198 (E): N 113.112 113.112 116.482 -3.370 RESID 198 (E): HA 3.993 3.993 4.318 -0.325 RESID 198 (E): C 176.498 176.498 176.279 0.219 RESID 198 (E): CA 56.136 56.136 56.091 0.045 RESID 198 (E): CB 29.577 29.577 29.518 0.059 RESID 198 (E): H 8.501 8.501 8.400 0.101 RESID 199 (S): N 114.023 114.023 114.818 -0.795 RESID 199 (S): HA 4.401 4.401 4.439 -0.038 RESID 199 (S): C 177.207 177.207 175.791 1.416 RESID 199 (S): CA 57.608 57.608 57.225 0.383 RESID 199 (S): CB 64.481 64.481 64.261 0.220 RESID 199 (S): H 7.582 7.582 7.745 -0.163 RESID 200 (R): HA 4.259 4.259 4.333 -0.074 RESID 200 (R): C 177.821 177.821 177.360 0.461 RESID 200 (R): CA 58.348 58.348 57.831 0.517 RESID 200 (R): CB 29.678 29.678 30.047 -0.369 RESID 201 (G): N 105.077 105.077 106.612 -1.535 RESID 201 (G): C 174.646 174.646 174.579 0.067 RESID 201 (G): CA 44.950 44.950 44.464 0.486 RESID 201 (G): H 8.590 8.590 7.917 0.673 RESID 202 (F): N 122.148 122.148 123.150 -1.002 RESID 202 (F): HA 4.500 4.500 4.467 0.033 RESID 202 (F): C 172.781 172.781 174.228 -1.447 RESID 202 (F): CA 62.397 62.397 59.942 2.455 RESID 202 (F): CB 36.737 36.737 36.887 -0.150 RESID 202 (F): H 7.728 7.728 7.506 0.222 RESID 203 (P): HA 3.841 3.841 3.658 0.183 RESID 203 (P): C 178.972 178.972 178.277 0.695 RESID 203 (P): CA 66.509 66.509 65.016 1.493 RESID 203 (P): CB 30.921 30.921 30.854 0.067 RESID 204 (T): N 111.604 111.604 114.903 -3.299 RESID 204 (T): HA 4.007 4.007 3.815 0.192 RESID 204 (T): C 176.296 176.296 176.236 0.060 RESID 204 (T): CA 65.322 65.322 67.313 -1.991 RESID 204 (T): CB 68.767 68.767 68.452 0.315 RESID 204 (T): H 7.187 7.187 7.873 -0.686 RESID 205 (Q): N 122.378 122.378 120.344 2.034 RESID 205 (Q): HA 3.872 3.872 3.767 0.105 RESID 205 (Q): C 178.210 178.210 177.938 0.272 RESID 205 (Q): CA 58.788 58.788 58.921 -0.133 RESID 205 (Q): CB 28.369 28.369 28.328 0.040 RESID 205 (Q): H 7.980 7.980 8.301 -0.321 RESID 206 (V): N 118.057 118.057 118.940 -0.883 RESID 206 (V): HA 3.007 3.007 2.738 0.269 RESID 206 (V): C 177.447 177.447 177.381 0.066 RESID 206 (V): CA 66.858 66.858 65.413 1.445 RESID 206 (V): CB 31.341 31.341 31.098 0.243 RESID 206 (V): H 7.762 7.762 7.301 0.461 RESID 207 (E): N 116.714 116.714 117.667 -0.953 RESID 207 (E): HA 3.834 3.834 3.682 0.152 RESID 207 (E): C 178.298 178.298 177.645 0.653 RESID 207 (E): CA 58.871 58.871 58.718 0.153 RESID 207 (E): CB 29.666 29.666 29.318 0.348 RESID 207 (E): H 7.250 7.250 6.991 0.259 RESID 208 (R): N 115.850 115.850 118.174 -2.324 RESID 208 (R): HA 3.965 3.965 3.873 0.092 RESID 208 (R): C 178.192 178.192 178.783 -0.591 RESID 208 (R): CA 58.301 58.301 58.450 -0.149 RESID 208 (R): CB 30.529 30.529 30.363 0.166 RESID 208 (R): H 7.682 7.682 7.880 -0.198 RESID 209 (I): N 117.625 117.625 118.461 -0.836 RESID 209 (I): HA 3.590 3.590 3.443 0.147 RESID 209 (I): C 177.825 177.825 176.869 0.956 RESID 209 (I): CA 63.884 63.884 63.999 -0.115 RESID 209 (I): CB 38.937 38.937 37.326 1.611 RESID 209 (I): H 7.666 7.666 7.878 -0.212 RESID 210 (F): N 117.262 117.262 116.912 0.350 RESID 210 (F): HA 3.326 3.326 2.784 0.542 RESID 210 (F): C 176.470 176.470 173.993 2.477 RESID 210 (F): CA 57.305 57.305 54.468 2.837 RESID 210 (F): CB 36.280 36.280 35.307 0.973 RESID 210 (F): H 7.261 7.261 6.292 0.969 RESID 211 (Q): N 121.574 121.574 119.399 2.175 RESID 211 (Q): HA 4.387 4.387 4.623 -0.236 RESID 211 (Q): C 177.577 177.577 176.095 1.482 RESID 211 (Q): CA 55.401 55.401 53.821 1.580 RESID 211 (Q): CB 30.834 30.834 32.164 -1.330 RESID 211 (Q): H 7.556 7.556 7.436 0.120 RESID 212 (E): N 128.757 128.757 124.950 3.807 RESID 212 (E): HA 4.370 4.370 4.092 0.278 RESID 212 (E): C 178.432 178.432 178.357 0.075 RESID 212 (E): CA 59.697 59.697 60.586 -0.889 RESID 212 (E): CB 29.498 29.498 29.260 0.238 RESID 212 (E): H 9.446 9.446 9.061 0.385 RESID 213 (S): N 112.711 112.711 113.630 -0.919 RESID 213 (S): HA 4.218 4.218 4.333 -0.115 RESID 213 (S): C 177.218 177.218 176.468 0.750 RESID 213 (S): CA 61.335 61.335 61.082 0.253 RESID 213 (S): CB 61.683 61.683 62.693 -1.010 RESID 213 (S): H 9.131 9.131 8.678 0.453 RESID 214 (V): N 124.019 124.019 120.423 3.596 RESID 214 (V): HA 3.996 3.996 4.012 -0.016 RESID 214 (V): C 177.443 177.443 176.911 0.532 RESID 214 (V): CA 65.703 65.703 65.133 0.570 RESID 214 (V): CB 32.043 32.043 32.471 -0.428 RESID 214 (V): H 6.995 6.995 7.874 -0.879 RESID 215 (Y): N 120.541 120.541 122.570 -2.029 RESID 215 (Y): HA 3.784 3.784 4.018 -0.234 RESID 215 (Y): C 176.586 176.586 177.139 -0.553 RESID 215 (Y): CA 62.223 62.223 61.709 0.514 RESID 215 (Y): CB 37.549 37.549 38.177 -0.628 RESID 215 (Y): H 8.264 8.264 8.760 -0.496 RESID 216 (K): N 116.192 116.192 117.155 -0.963 RESID 216 (K): HA 3.807 3.807 3.526 0.281 RESID 216 (K): C 179.735 179.735 178.887 0.848 RESID 216 (K): CA 59.393 59.393 60.096 -0.703 RESID 216 (K): CB 32.062 32.062 31.398 0.664 RESID 216 (K): H 8.624 8.624 8.214 0.410 RESID 217 (T): N 117.779 117.779 116.374 1.405 RESID 217 (T): HA 3.982 3.982 3.991 -0.009 RESID 217 (T): C 176.848 176.848 176.826 0.022 RESID 217 (T): CA 66.991 66.991 66.187 0.804 RESID 217 (T): CB 68.827 68.827 68.110 0.717 RESID 217 (T): H 7.903 7.903 7.593 0.310 RESID 218 (Q): N 121.033 121.033 118.424 2.609 RESID 218 (Q): HA 4.433 4.433 3.898 0.535 RESID 218 (Q): C 177.595 177.595 178.548 -0.953 RESID 218 (Q): CA 58.005 58.005 58.745 -0.740 RESID 218 (Q): H 8.594 8.594 7.951 0.643 RESID 219 (Q): N 120.078 120.078 119.997 0.081 RESID 219 (Q): HA 2.580 2.580 4.255 -1.675 RESID 219 (Q): C 177.808 177.808 178.124 -0.316 RESID 219 (Q): CA 58.582 58.582 58.497 0.085 RESID 219 (Q): CB 28.480 28.480 27.616 0.865 RESID 219 (Q): H 8.707 8.707 8.493 0.214 RESID 220 (T): N 115.867 115.867 116.564 -0.697 RESID 220 (T): HA 3.797 3.797 4.218 -0.421 RESID 220 (T): C 175.779 175.779 176.373 -0.594 RESID 220 (T): CA 66.862 66.862 65.660 1.202 RESID 220 (T): CB 68.842 68.842 68.659 0.183 RESID 220 (T): H 7.714 7.714 8.074 -0.360 RESID 221 (I): N 122.715 122.715 120.908 1.807 RESID 221 (I): HA 3.736 3.736 4.006 -0.271 RESID 221 (I): C 179.258 179.258 177.111 2.147 RESID 221 (I): CA 64.899 64.899 64.851 0.048 RESID 221 (I): CB 38.134 38.134 38.029 0.105 RESID 221 (I): H 7.260 7.260 8.384 -1.124 RESID 222 (W): N 124.800 124.800 122.354 2.446 RESID 222 (W): HA 3.177 3.177 4.182 -1.005 RESID 222 (W): C 177.809 177.809 177.589 0.220 RESID 222 (W): CA 61.153 61.153 61.218 -0.065 RESID 222 (W): CB 26.892 26.892 29.619 -2.727 RESID 222 (W): H 8.346 8.346 7.949 0.397 RESID 223 (K): N 119.636 119.636 116.515 3.121 RESID 223 (K): HA 2.986 2.986 3.750 -0.764 RESID 223 (K): C 178.715 178.715 178.740 -0.025 RESID 223 (K): CA 59.402 59.402 58.536 0.866 RESID 223 (K): CB 32.206 32.206 31.397 0.809 RESID 223 (K): H 8.452 8.452 7.761 0.691 RESID 224 (E): N 117.296 117.296 118.678 -1.382 RESID 224 (E): HA 4.000 4.000 4.306 -0.306 RESID 224 (E): C 178.927 178.927 178.691 0.236 RESID 224 (E): CA 58.614 58.614 58.395 0.219 RESID 224 (E): CB 29.631 29.631 29.181 0.450 RESID 224 (E): H 7.671 7.671 7.669 0.002 RESID 225 (T): N 112.447 112.447 116.480 -4.033 RESID 225 (T): HA 4.154 4.154 4.122 0.032 RESID 225 (T): C 176.056 176.056 175.891 0.165 RESID 225 (T): CA 64.515 64.515 64.423 0.092 RESID 225 (T): CB 69.687 69.687 68.095 1.592 RESID 225 (T): H 7.949 7.949 8.278 -0.329 RESID 226 (R): N 120.816 120.816 118.542 2.274 RESID 226 (R): HA 4.017 4.017 4.123 -0.106 RESID 226 (R): C 177.150 177.150 178.270 -1.120 RESID 226 (R): CA 56.576 56.576 58.384 -1.808 RESID 226 (R): CB 29.396 29.396 29.490 -0.094 RESID 226 (R): H 7.706 7.706 7.531 0.175 RESID 227 (N): N 117.114 117.114 119.770 -2.656 RESID 227 (N): HA 4.503 4.503 4.587 -0.084 RESID 227 (N): C 175.792 175.792 177.276 -1.484 RESID 227 (N): CA 54.251 54.251 55.812 -1.561 RESID 227 (N): CB 38.374 38.374 39.459 -1.085 RESID 227 (N): H 7.918 7.918 8.064 -0.146 RESID 228 (M): N 118.843 118.843 118.079 0.764 RESID 228 (M): HA 4.364 4.364 4.142 0.222 RESID 228 (M): C 176.832 176.832 178.044 -1.212 RESID 228 (M): CA 56.543 56.543 59.295 -2.752 RESID 228 (M): CB 32.819 32.819 32.277 0.542 RESID 228 (M): H 7.867 7.867 7.876 -0.009 RESID 229 (V): N 119.761 119.761 119.555 0.206 RESID 229 (V): HA 3.970 3.970 3.951 0.019 RESID 229 (V): C 176.577 176.577 178.081 -1.504 RESID 229 (V): CA 63.330 63.330 65.377 -2.047 RESID 229 (V): CB 32.487 32.487 31.604 0.883 RESID 229 (V): H 7.869 7.869 7.583 0.286 RESID 230 (Q): N 122.017 122.017 117.726 4.291 RESID 230 (Q): HA 4.254 4.254 4.239 0.015 RESID 230 (Q): CA 56.242 56.242 57.227 -0.985 RESID 230 (Q): CB 29.082 29.082 28.562 0.520 RESID 230 (Q): H 8.268 8.268 7.575 0.693 RESID 231 (R): HA 4.303 4.303 4.512 -0.209 RESID 231 (R): C 176.603 176.603 176.397 0.206 RESID 231 (R): CA 56.628 56.628 57.452 -0.824 RESID 232 (Q): N 118.383 118.383 116.203 2.180 RESID 232 (Q): HA 4.229 4.229 4.398 -0.169 RESID 232 (Q): C 175.761 175.761 174.025 1.736 RESID 232 (Q): CA 56.467 56.467 55.989 0.478 RESID 232 (Q): CB 28.828 28.828 30.779 -1.951 RESID 232 (Q): H 8.440 8.440 8.445 -0.005 RESID 233 (F): N 120.873 120.873 118.729 2.144 RESID 233 (F): HA 4.622 4.622 4.618 0.004 RESID 233 (F): C 174.973 174.973 174.736 0.237 RESID 233 (F): CA 57.700 57.700 57.093 0.607 RESID 233 (F): CB 39.624 39.624 40.451 -0.827 RESID 233 (F): H 8.246 8.246 7.981 0.265 RESID 234 (I): N 123.474 123.474 121.724 1.750 RESID 234 (I): HA 4.104 4.104 4.094 0.010 RESID 234 (I): C 174.487 174.487 176.140 -1.653 RESID 234 (I): CA 60.915 60.915 61.828 -0.913 RESID 234 (I): CB 38.948 38.948 38.836 0.112 RESID 234 (I): H 7.993 7.993 8.008 -0.015 N HA C CA CB H RESID 72 (L): 2.971 -0.223 0.212 -0.534 0.132 0.351 RESID 73 (G): 0.932 ----- 0.751 0.480 ----- 0.387 RESID 74 (S): -1.881 -0.182 -0.163 1.184 -0.929 0.056 RESID 75 (E): -1.129 0.282 0.512 -0.520 -0.119 -0.035 RESID 76 (E): -0.936 -0.190 0.478 1.189 -0.136 -0.181 RESID 77 (V): -3.484 -0.170 -0.545 0.364 0.096 -0.181 RESID 78 (F): 4.628 -0.810 0.710 -0.920 -0.766 -0.068 RESID 79 (L): 7.784 -0.003 0.384 -0.822 -0.431 0.140 RESID 80 (K): -6.012 0.113 0.198 2.826 -2.643 0.355 RESID 81 (F): -7.636 1.778 -0.137 -1.617 1.933 -0.808 RESID 82 (V): ----- 0.619 2.582 1.187 1.789 -0.090 RESID 83 (I): 0.577 0.794 0.519 0.704 -0.084 1.262 RESID 84 (L): 3.911 0.640 0.072 0.422 0.684 1.802 RESID 85 (H): ----- 0.802 -0.723 -1.560 3.307 0.827 RESID 86 (A): 1.922 -0.142 4.218 0.818 -2.164 1.373 RESID 87 (E): 11.117 0.013 3.293 2.428 -0.254 1.175 RESID 88 (D): -2.339 0.174 -0.299 0.413 -0.159 0.988 RESID 89 (D): -1.580 0.579 -0.426 -0.152 2.196 -0.558 RESID 90 (T): 3.570 -0.098 -0.932 4.182 0.440 -0.275 RESID 91 (D): -0.423 -0.099 1.158 0.651 -1.332 0.226 RESID 92 (E): 3.111 0.513 -0.313 -1.052 0.467 -0.157 RESID 93 (A): -0.428 -0.319 -0.218 0.502 -0.684 0.717 RESID 94 (L): -0.680 -0.164 0.196 0.095 1.066 0.821 RESID 95 (R): 1.280 -0.021 1.460 1.422 -0.271 -0.482 RESID 96 (V): 1.277 -0.274 -0.500 0.204 -0.587 0.643 RESID 97 (Q): 2.188 -0.216 -0.375 1.012 0.170 0.670 RESID 98 (N): -1.373 -0.072 -0.626 0.412 -0.817 0.150 RESID 99 (L): 3.619 -0.005 0.965 1.290 0.748 0.077 RESID 100 (L): -3.208 -0.213 0.189 0.709 -0.788 -0.316 RESID 101 (Q): -1.351 -0.083 2.273 2.716 2.589 0.602 RESID 102 (D): -2.951 0.010 1.738 1.439 -1.235 0.675 RESID 103 (D): -1.132 0.418 0.852 0.197 -0.689 -0.279 RESID 104 (F): -1.924 -0.037 -0.038 1.287 -0.060 -0.046 RESID 105 (G): -1.493 ----- 0.040 2.240 ----- -1.177 RESID 106 (I): 1.072 -0.367 -1.766 0.287 1.133 0.425 RESID 107 (K): -3.283 -0.272 ----- 0.517 2.131 0.441 RESID 108 (P): ----- 0.229 -1.330 -0.699 2.238 ----- RESID 109 (G): 1.548 ----- -1.217 -0.498 ----- -0.312 RESID 110 (I): -9.990 0.379 1.133 0.661 1.703 -1.045 RESID 111 (I): -4.411 0.930 1.794 0.380 -0.923 0.295 RESID 112 (F): 2.820 -0.181 1.433 1.698 0.616 1.596 RESID 113 (A): ----- -0.220 ----- 1.264 1.010 1.057 RESID 114 (E): ----- -0.020 -0.418 -0.191 -0.677 0.059 RESID 115 (M): 0.757 -0.424 -0.407 1.564 -0.118 -0.281 RESID 116 (P): ----- -0.148 1.213 0.312 0.986 ----- RESID 117 (H): ----- 0.217 2.709 -0.974 -1.413 0.325 RESID 118 (G): -3.241 ----- ----- 0.302 ----- 0.423 RESID 119 (R): -2.182 ----- ----- ----- ----- 0.094 RESID 120 (Q): ----- ----- ----- ----- 0.606 -0.355 RESID 121 (H): ----- -0.130 ----- 1.373 -1.237 ----- RESID 122 (L): -2.151 -0.175 ----- 0.390 -1.125 -0.227 RESID 123 (Q): -1.139 ----- ----- ----- 0.104 -0.196 RESID 124 (N): ----- -0.759 ----- ----- ----- ----- RESID 125 (L): ----- -0.745 0.987 -0.065 -1.504 ----- RESID 126 (D): -2.571 0.211 1.765 -0.316 -0.412 -0.145 RESID 127 (D): ----- 0.302 ----- 0.055 -0.655 ----- RESID 128 (A): ----- -0.147 ----- -0.459 -0.445 ----- RESID 129 (V): -2.171 1.266 ----- 0.719 3.088 0.594 RESID 130 (N): ----- -0.671 ----- ----- 0.600 -0.312 RESID 131 (G): ----- ----- -0.397 -0.054 ----- ----- RESID 132 (S): -4.462 0.148 -0.343 -1.790 0.812 -0.005 RESID 133 (A): -2.080 0.121 2.695 1.783 -1.461 -1.603 RESID 134 (W): 0.395 0.716 2.305 2.519 1.057 0.410 RESID 135 (T): 10.789 0.045 -0.722 2.662 -2.149 0.304 RESID 136 (I): 4.996 -0.283 0.051 1.013 1.139 1.286 RESID 137 (L): -0.543 -0.138 -2.455 -0.058 -0.781 0.325 RESID 138 (L): 1.027 0.208 -2.468 0.985 1.802 0.496 RESID 139 (L): -2.344 -0.640 -1.769 0.814 -0.088 0.701 RESID 140 (T): -1.630 0.269 0.738 -0.414 1.651 -0.548 RESID 141 (E): -0.017 0.125 1.824 -0.389 -1.093 0.729 RESID 142 (N): 1.396 -0.142 -0.094 1.253 -0.386 -0.102 RESID 143 (F): -4.784 0.034 1.018 1.224 0.774 -0.345 RESID 144 (L): -0.845 0.094 -1.170 -0.997 1.304 0.493 RESID 145 (R): -1.335 -0.028 -0.881 0.230 2.174 -0.234 RESID 146 (D): -5.730 0.444 -0.783 -1.503 1.687 0.406 RESID 147 (T): 0.983 0.463 0.995 0.598 0.048 0.302 RESID 148 (W): -1.242 -0.101 -1.262 -1.606 1.402 -0.178 RESID 149 (C): -6.224 0.290 -2.430 -4.069 -0.359 -0.509 RESID 150 (N): -0.591 0.756 -2.110 -3.314 2.080 0.202 RESID 151 (F): 5.703 -0.820 ----- 3.402 -0.284 -0.418 RESID 152 (Q): -10.385 0.013 -2.348 -1.537 -0.813 -0.178 RESID 153 (F): 0.283 -0.020 -0.698 -0.156 -1.685 -0.752 RESID 154 (Y): 2.322 0.191 -0.374 1.486 0.121 0.176 RESID 155 (T): 0.764 -0.286 1.084 1.272 0.483 0.395 RESID 156 (S): 2.752 0.176 0.999 1.145 -0.262 0.913 RESID 157 (L): 1.684 -0.195 0.049 1.558 -0.272 -0.113 RESID 158 (M): -1.309 0.720 0.919 -1.905 ----- 0.510 RESID 159 (N): 1.505 0.075 -0.403 -0.091 -1.708 0.801 RESID 160 (S): -1.123 0.451 4.390 0.559 -0.221 0.100 RESID 161 (V): 4.861 -0.086 0.544 1.308 0.709 0.776 RESID 162 (N): -1.767 0.150 -0.902 0.704 -0.820 0.586 RESID 163 (R): -1.370 0.392 1.244 0.496 0.592 0.190 RESID 164 (Q): -2.600 0.490 -1.175 -2.484 1.157 0.794 RESID 165 (H): 9.321 -0.425 1.946 2.099 3.293 -0.288 RESID 166 (K): 5.426 -0.496 1.346 5.630 -0.961 0.964 RESID 167 (Y): -4.684 0.875 -3.199 -2.748 1.114 1.200 RESID 168 (N): 9.279 0.324 0.502 0.783 3.227 1.315 RESID 169 (S): 1.259 0.255 -0.250 0.190 -0.465 -0.244 RESID 170 (V): -2.122 0.336 -0.109 -0.983 0.662 -0.453 RESID 171 (I): -4.476 -0.007 0.653 -0.991 1.214 -0.190 RESID 172 (P): ----- -0.244 -1.703 0.197 0.915 ----- RESID 173 (M): -3.141 0.616 -1.186 -1.764 1.440 0.768 RESID 174 (R): 4.517 0.074 0.174 0.585 -0.748 -0.029 RESID 175 (P): ----- 0.299 -0.823 -0.398 0.732 ----- RESID 176 (L): -5.022 -0.731 -0.671 1.549 2.816 -0.105 RESID 177 (N): -6.395 0.152 -2.036 -1.927 0.590 -1.035 RESID 178 (N): -0.709 -0.641 ----- 2.569 -1.376 1.149 RESID 179 (P): ----- 0.016 1.843 0.148 -1.121 ----- RESID 180 (L): -0.475 -0.551 -0.311 0.162 -1.258 -0.392 RESID 181 (P): ----- -0.288 1.145 1.077 0.035 ----- RESID 182 (R): 4.298 -0.243 2.640 1.830 0.631 0.603 RESID 183 (E): 0.172 0.084 -0.351 0.308 -0.714 1.397 RESID 184 (R): -0.416 -0.094 -0.706 -0.689 -0.234 -0.746 RESID 185 (T): 1.514 -0.457 -0.681 1.774 0.735 0.249 RESID 186 (P): ----- -0.139 ----- 1.301 0.796 ----- RESID 187 (F): 7.952 -0.372 2.836 2.526 1.107 0.946 RESID 188 (A): -3.350 -0.500 -1.136 0.956 -0.881 1.450 RESID 189 (L): -10.908 0.362 -1.446 -3.964 0.201 -0.473 RESID 190 (Q): 2.676 -0.055 -0.021 0.004 -0.512 -0.804 RESID 191 (T): -2.090 -0.281 -0.151 -0.061 -0.351 -0.181 RESID 192 (I): -0.936 -0.236 -0.005 1.113 -1.908 -0.633 RESID 193 (N): 0.789 -0.214 -0.928 1.559 1.269 -0.164 RESID 194 (A): -0.080 0.354 1.626 -1.024 0.104 -0.011 RESID 195 (L): -0.602 -0.129 0.522 -0.046 0.666 0.697 RESID 196 (E): 0.706 0.281 0.058 -1.263 -1.750 0.233 RESID 197 (E): 2.608 -1.052 -0.632 1.727 0.264 -0.688 RESID 198 (E): -3.370 -0.325 0.219 0.045 0.059 0.101 RESID 199 (S): -0.795 -0.038 1.416 0.383 0.220 -0.163 RESID 200 (R): ----- -0.074 0.461 0.517 -0.369 ----- RESID 201 (G): -1.535 ----- 0.067 0.486 ----- 0.673 RESID 202 (F): -1.002 0.033 -1.447 2.455 -0.150 0.222 RESID 203 (P): ----- 0.183 0.695 1.493 0.067 ----- RESID 204 (T): -3.299 0.192 0.060 -1.991 0.315 -0.686 RESID 205 (Q): 2.034 0.105 0.272 -0.133 0.040 -0.321 RESID 206 (V): -0.883 0.269 0.066 1.445 0.243 0.461 RESID 207 (E): -0.953 0.152 0.653 0.153 0.348 0.259 RESID 208 (R): -2.324 0.092 -0.591 -0.149 0.166 -0.198 RESID 209 (I): -0.836 0.147 0.956 -0.115 1.611 -0.212 RESID 210 (F): 0.350 0.542 2.477 2.837 0.973 0.969 RESID 211 (Q): 2.175 -0.236 1.482 1.580 -1.330 0.120 RESID 212 (E): 3.807 0.278 0.075 -0.889 0.238 0.385 RESID 213 (S): -0.919 -0.115 0.750 0.253 -1.010 0.453 RESID 214 (V): 3.596 -0.016 0.532 0.570 -0.428 -0.879 RESID 215 (Y): -2.029 -0.234 -0.553 0.514 -0.628 -0.496 RESID 216 (K): -0.963 0.281 0.848 -0.703 0.664 0.410 RESID 217 (T): 1.405 -0.009 0.022 0.804 0.717 0.310 RESID 218 (Q): 2.609 0.535 -0.953 -0.740 ----- 0.643 RESID 219 (Q): 0.081 -1.675 -0.316 0.085 0.865 0.214 RESID 220 (T): -0.697 -0.421 -0.594 1.202 0.183 -0.360 RESID 221 (I): 1.807 -0.271 2.147 0.048 0.105 -1.124 RESID 222 (W): 2.446 -1.005 0.220 -0.065 -2.727 0.397 RESID 223 (K): 3.121 -0.764 -0.025 0.866 0.809 0.691 RESID 224 (E): -1.382 -0.306 0.236 0.219 0.450 0.002 RESID 225 (T): -4.033 0.032 0.165 0.092 1.592 -0.329 RESID 226 (R): 2.274 -0.106 -1.120 -1.808 -0.094 0.175 RESID 227 (N): -2.656 -0.084 -1.484 -1.561 -1.085 -0.146 RESID 228 (M): 0.764 0.222 -1.212 -2.752 0.542 -0.009 RESID 229 (V): 0.206 0.019 -1.504 -2.047 0.883 0.286 RESID 230 (Q): 4.291 0.015 ----- -0.985 0.520 0.693 RESID 231 (R): ----- -0.209 0.206 -0.824 ----- ----- RESID 232 (Q): 2.180 -0.169 1.736 0.478 -1.951 -0.005 RESID 233 (F): 2.144 0.004 0.237 0.607 -0.827 0.265 RESID 234 (I): 1.750 0.010 -1.653 -0.913 0.112 -0.015 DATA CS_STAT_INFO N RMS: 3.613 ppm Count: 140 Average Difference: 0.089 +/- 3.625 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 167 Average Difference: 0.007 +/- 0.502 ppm DATA CS_STAT_INFO C RMS: 1.312 ppm Count: 147 Average Difference: -0.161 +/- 1.306 ppm DATA CS_STAT_INFO CA RMS: 1.443 ppm Count: 159 Average Difference: -0.304 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 153 Average Difference: -0.152 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 147 Average Difference: -0.165 +/- 0.604 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.700 -0.232 RESID 71 (P): C 176.962 176.962 176.292 0.670 RESID 71 (P): CA 63.105 63.105 62.553 0.552 RESID 71 (P): CB 32.338 32.338 32.769 -0.431 RESID 72 (L): N 122.020 122.020 122.386 -0.366 RESID 72 (L): HA 4.351 4.351 4.672 -0.321 RESID 72 (L): C 177.920 177.920 177.980 -0.060 RESID 72 (L): CA 55.418 55.418 55.902 -0.484 RESID 72 (L): CB 42.186 42.186 42.812 -0.626 RESID 72 (L): H 8.595 8.595 8.451 0.144 RESID 73 (G): N 110.197 110.197 108.695 1.502 RESID 73 (G): C 174.348 174.348 174.228 0.120 RESID 73 (G): CA 45.334 45.334 45.049 0.285 RESID 73 (G): H 8.542 8.542 8.194 0.348 RESID 74 (S): N 115.475 115.475 117.120 -1.645 RESID 74 (S): HA 4.450 4.450 4.669 -0.219 RESID 74 (S): C 174.565 174.565 173.917 0.648 RESID 74 (S): CA 58.570 58.570 57.327 1.243 RESID 74 (S): CB 63.898 63.898 65.639 -1.741 RESID 74 (S): H 8.229 8.229 7.900 0.329 RESID 75 (E): N 122.107 122.107 120.495 1.612 RESID 75 (E): HA 4.368 4.368 4.150 0.218 RESID 75 (E): C 176.281 176.281 175.595 0.686 RESID 75 (E): CA 56.552 56.552 57.750 -1.198 RESID 75 (E): CB 30.276 30.276 30.404 -0.128 RESID 75 (E): H 8.566 8.566 8.410 0.156 RESID 76 (E): N 122.031 122.031 122.180 -0.149 RESID 76 (E): HA 4.438 4.438 4.742 -0.304 RESID 76 (E): C 175.709 175.709 175.781 -0.072 RESID 76 (E): CA 56.644 56.644 55.822 0.822 RESID 76 (E): CB 30.639 30.639 31.522 -0.883 RESID 76 (E): H 8.454 8.454 8.742 -0.288 RESID 77 (V): N 121.821 121.821 121.413 0.408 RESID 77 (V): HA 4.201 4.201 4.551 -0.350 RESID 77 (V): C 173.726 173.726 174.513 -0.787 RESID 77 (V): CA 61.275 61.275 61.407 -0.132 RESID 77 (V): CB 34.463 34.463 33.743 0.720 RESID 77 (V): H 8.307 8.307 8.515 -0.208 RESID 78 (F): N 127.881 127.881 122.361 5.520 RESID 78 (F): HA 3.830 3.830 4.732 -0.902 RESID 78 (F): C 175.289 175.289 175.057 0.232 RESID 78 (F): CA 55.571 55.571 57.595 -2.024 RESID 78 (F): CB 38.141 38.141 39.092 -0.951 RESID 78 (F): H 8.450 8.450 8.543 -0.093 RESID 79 (L): N 128.836 128.836 120.778 8.058 RESID 79 (L): HA 3.882 3.882 4.030 -0.148 RESID 79 (L): C 176.524 176.524 175.860 0.664 RESID 79 (L): CA 54.976 54.976 56.360 -1.384 RESID 79 (L): CB 42.313 42.313 42.927 -0.614 RESID 79 (L): H 7.563 7.563 7.614 -0.051 RESID 80 (K): N 117.990 117.990 122.553 -4.563 RESID 80 (K): HA 4.242 4.242 4.276 -0.034 RESID 80 (K): C 175.996 175.996 175.489 0.507 RESID 80 (K): CA 60.912 60.912 57.196 3.716 RESID 80 (K): CB 32.044 32.044 35.274 -3.230 RESID 80 (K): H 8.391 8.391 8.246 0.145 RESID 81 (F): N 106.529 106.529 115.140 -8.611 RESID 81 (F): HA 6.391 6.391 4.609 1.782 RESID 81 (F): C 172.583 172.583 172.615 -0.032 RESID 81 (F): CA 55.220 55.220 56.648 -1.429 RESID 81 (F): CB 42.967 42.967 40.822 2.145 RESID 81 (F): H 6.761 6.761 7.659 -0.898 RESID 82 (V): HA 4.995 4.995 4.689 0.306 RESID 82 (V): C 176.693 176.693 173.816 2.877 RESID 82 (V): CA 60.222 60.222 58.247 1.975 RESID 82 (V): CB 36.508 36.508 34.867 1.641 RESID 82 (V): H 7.792 7.792 7.745 0.047 RESID 83 (I): N 124.817 124.817 125.345 -0.528 RESID 83 (I): HA 4.943 4.943 4.184 0.759 RESID 83 (I): C 174.354 174.354 174.116 0.238 RESID 83 (I): CA 60.694 60.694 59.759 0.935 RESID 83 (I): CB 38.611 38.611 37.854 0.757 RESID 83 (I): H 9.025 9.025 7.730 1.295 RESID 84 (L): N 132.312 132.312 129.400 2.912 RESID 84 (L): HA 4.667 4.667 4.200 0.467 RESID 84 (L): C 175.232 175.232 175.315 -0.083 RESID 84 (L): CA 55.291 55.291 55.447 -0.156 RESID 84 (L): CB 42.706 42.706 41.343 1.363 RESID 84 (L): H 10.066 10.066 8.154 1.912 RESID 85 (H): HA 5.573 5.573 4.889 0.684 RESID 85 (H): C 172.642 172.642 173.378 -0.736 RESID 85 (H): CA 51.307 51.307 52.929 -1.622 RESID 85 (H): CB 34.598 34.598 31.699 2.899 RESID 85 (H): H 8.988 8.988 8.170 0.818 RESID 86 (A): N 123.524 123.524 121.200 2.324 RESID 86 (A): HA 4.543 4.543 4.798 -0.255 RESID 86 (A): C 181.404 181.404 177.574 3.830 RESID 86 (A): CA 51.443 51.443 50.164 1.279 RESID 86 (A): CB 18.995 18.995 21.026 -2.031 RESID 86 (A): H 9.436 9.436 8.514 0.922 RESID 87 (E): N 129.719 129.719 119.379 10.340 RESID 87 (E): HA 4.001 4.001 3.940 0.061 RESID 87 (E): C 179.956 179.956 176.771 3.185 RESID 87 (E): CA 61.029 61.029 58.848 2.181 RESID 87 (E): CB 29.373 29.373 29.390 -0.017 RESID 87 (E): H 9.922 9.922 8.808 1.114 RESID 88 (D): N 117.980 117.980 118.783 -0.803 RESID 88 (D): HA 4.695 4.695 4.557 0.138 RESID 88 (D): C 175.596 175.596 176.061 -0.465 RESID 88 (D): CA 56.427 56.427 55.825 0.602 RESID 88 (D): CB 40.671 40.671 41.500 -0.829 RESID 88 (D): H 9.212 9.212 8.347 0.865 RESID 89 (D): N 116.739 116.739 114.534 2.205 RESID 89 (D): HA 5.377 5.377 4.830 0.547 RESID 89 (D): C 175.723 175.723 176.369 -0.646 RESID 89 (D): CA 53.345 53.345 52.687 0.658 RESID 89 (D): CB 41.907 41.907 40.951 0.956 RESID 89 (D): H 7.794 7.794 7.704 0.090 RESID 90 (T): N 118.331 118.331 115.398 2.933 RESID 90 (T): HA 3.307 3.307 3.424 -0.117 RESID 90 (T): C 174.378 174.378 175.827 -1.449 RESID 90 (T): CA 68.635 68.635 66.811 1.824 RESID 90 (T): CB 69.205 69.205 68.527 0.678 RESID 90 (T): H 7.605 7.605 7.851 -0.246 RESID 91 (D): N 119.419 119.419 119.483 -0.064 RESID 91 (D): HA 4.367 4.367 4.393 -0.026 RESID 91 (D): C 178.972 178.972 178.114 0.858 RESID 91 (D): CA 58.174 58.174 57.924 0.250 RESID 91 (D): CB 39.565 39.565 40.361 -0.796 RESID 91 (D): H 8.708 8.708 8.689 0.019 RESID 92 (E): N 124.598 124.598 120.570 4.028 RESID 92 (E): HA 4.626 4.626 4.103 0.523 RESID 92 (E): C 177.696 177.696 177.749 -0.053 RESID 92 (E): CA 57.870 57.870 59.052 -1.182 RESID 92 (E): CB 29.396 29.396 28.984 0.412 RESID 92 (E): H 7.833 7.833 8.161 -0.328 RESID 93 (A): N 121.509 121.509 122.326 -0.817 RESID 93 (A): HA 3.799 3.799 4.220 -0.421 RESID 93 (A): C 178.965 178.965 179.549 -0.584 RESID 93 (A): CA 55.630 55.630 54.785 0.845 RESID 93 (A): CB 17.944 17.944 18.702 -0.758 RESID 93 (A): H 8.407 8.407 7.879 0.528 RESID 94 (L): N 119.066 119.066 120.784 -1.718 RESID 94 (L): HA 4.017 4.017 4.373 -0.356 RESID 94 (L): C 178.508 178.508 177.968 0.540 RESID 94 (L): CA 57.768 57.768 57.565 0.203 RESID 94 (L): CB 42.130 42.130 41.578 0.552 RESID 94 (L): H 8.436 8.436 8.522 -0.086 RESID 95 (R): N 120.555 120.555 120.106 0.449 RESID 95 (R): HA 3.992 3.992 3.984 0.008 RESID 95 (R): C 180.277 180.277 178.663 1.614 RESID 95 (R): CA 60.067 60.067 59.232 0.835 RESID 95 (R): CB 29.175 29.175 29.619 -0.444 RESID 95 (R): H 7.856 7.856 8.370 -0.514 RESID 96 (V): N 120.718 120.718 118.695 2.023 RESID 96 (V): HA 3.524 3.524 3.971 -0.447 RESID 96 (V): C 176.850 176.850 177.301 -0.451 RESID 96 (V): CA 66.850 66.850 65.382 1.468 RESID 96 (V): CB 31.434 31.434 31.715 -0.281 RESID 96 (V): H 8.248 8.248 7.791 0.457 RESID 97 (Q): N 121.635 121.635 119.808 1.827 RESID 97 (Q): HA 3.792 3.792 4.068 -0.276 RESID 97 (Q): C 177.862 177.862 178.576 -0.714 RESID 97 (Q): CA 60.233 60.233 58.993 1.240 RESID 97 (Q): CB 27.897 27.897 28.002 -0.105 RESID 97 (Q): H 8.973 8.973 8.042 0.931 RESID 98 (N): N 116.684 116.684 117.693 -1.009 RESID 98 (N): HA 4.526 4.526 4.653 -0.127 RESID 98 (N): C 176.429 176.429 177.270 -0.841 RESID 98 (N): CA 56.129 56.129 55.737 0.392 RESID 98 (N): CB 37.819 37.819 38.998 -1.179 RESID 98 (N): H 8.465 8.465 8.478 -0.013 RESID 99 (L): N 122.785 122.785 119.598 3.187 RESID 99 (L): HA 4.342 4.342 4.387 -0.045 RESID 99 (L): C 179.296 179.296 177.918 1.378 RESID 99 (L): CA 58.282 58.282 57.354 0.928 RESID 99 (L): CB 43.059 43.059 42.316 0.743 RESID 99 (L): H 8.140 8.140 8.085 0.055 RESID 100 (L): N 117.443 117.443 120.697 -3.254 RESID 100 (L): HA 4.004 4.004 4.210 -0.206 RESID 100 (L): C 179.062 179.062 178.028 1.034 RESID 100 (L): CA 58.304 58.304 57.823 0.481 RESID 100 (L): CB 41.189 41.189 41.974 -0.785 RESID 100 (L): H 8.371 8.371 8.684 -0.313 RESID 101 (Q): N 114.953 114.953 115.762 -0.809 RESID 101 (Q): HA 4.187 4.187 4.309 -0.122 RESID 101 (Q): C 177.814 177.814 175.185 2.629 RESID 101 (Q): CA 59.512 59.512 56.205 3.308 RESID 101 (Q): CB 29.994 29.994 27.105 2.889 RESID 101 (Q): H 8.531 8.531 7.839 0.692 RESID 102 (D): N 117.937 117.937 120.008 -2.071 RESID 102 (D): HA 4.532 4.532 4.532 -0.000 RESID 102 (D): C 177.576 177.576 176.024 1.552 RESID 102 (D): CA 56.543 56.543 55.188 1.355 RESID 102 (D): CB 40.049 40.049 41.759 -1.710 RESID 102 (D): H 9.018 9.018 7.935 1.083 RESID 103 (D): N 118.802 118.802 119.913 -1.111 RESID 103 (D): HA 4.538 4.538 4.158 0.380 RESID 103 (D): C 178.115 178.115 177.280 0.835 RESID 103 (D): CA 56.612 56.612 56.428 0.183 RESID 103 (D): CB 39.856 39.856 40.584 -0.728 RESID 103 (D): H 7.950 7.950 8.301 -0.351 RESID 104 (F): N 112.778 112.778 117.172 -4.394 RESID 104 (F): HA 4.625 4.625 4.647 -0.022 RESID 104 (F): C 176.336 176.336 176.632 -0.296 RESID 104 (F): CA 58.303 58.303 58.004 0.299 RESID 104 (F): CB 40.282 40.282 40.350 -0.068 RESID 104 (F): H 7.181 7.181 7.210 -0.029 RESID 105 (G): N 108.053 108.053 108.366 -0.313 RESID 105 (G): C 174.593 174.593 174.167 0.426 RESID 105 (G): CA 47.237 47.237 44.918 2.319 RESID 105 (G): H 6.783 6.783 7.841 -1.058 RESID 106 (I): N 124.005 124.005 121.853 2.152 RESID 106 (I): HA 3.837 3.837 4.084 -0.247 RESID 106 (I): C 172.315 172.315 174.623 -2.308 RESID 106 (I): CA 60.252 60.252 59.802 0.450 RESID 106 (I): CB 36.494 36.494 35.016 1.478 RESID 106 (I): H 8.682 8.682 8.518 0.164 RESID 107 (K): N 121.927 121.927 126.941 -5.014 RESID 107 (K): HA 4.697 4.697 4.881 -0.184 RESID 107 (K): CA 53.101 53.101 52.963 0.138 RESID 107 (K): CB 35.257 35.257 33.973 1.284 RESID 107 (K): H 8.084 8.084 7.688 0.396 RESID 108 (P): HA 4.699 4.699 4.545 0.154 RESID 108 (P): C 174.803 174.803 175.726 -0.923 RESID 108 (P): CA 62.155 62.155 62.565 -0.410 RESID 108 (P): CB 34.658 34.658 32.797 1.861 RESID 109 (G): N 109.491 109.491 108.416 1.075 RESID 109 (G): C 171.469 171.469 173.353 -1.884 RESID 109 (G): CA 43.517 43.517 44.332 -0.815 RESID 109 (G): H 7.983 7.983 8.326 -0.343 RESID 110 (I): N 113.678 113.678 123.814 -10.136 RESID 110 (I): HA 4.804 4.804 4.555 0.249 RESID 110 (I): C 174.798 174.798 174.396 0.402 RESID 110 (I): CA 59.955 59.955 59.650 0.305 RESID 110 (I): CB 43.231 43.231 42.549 0.682 RESID 110 (I): H 7.176 7.176 7.850 -0.674 RESID 111 (I): N 115.809 115.809 119.770 -3.961 RESID 111 (I): HA 5.144 5.144 4.333 0.811 RESID 111 (I): C 177.098 177.098 175.168 1.930 RESID 111 (I): CA 60.036 60.036 59.385 0.651 RESID 111 (I): CB 38.631 38.631 39.589 -0.958 RESID 111 (I): H 8.371 8.371 8.051 0.320 RESID 112 (F): N 123.974 123.974 120.813 3.161 RESID 112 (F): HA 4.223 4.223 4.400 -0.177 RESID 112 (F): C 177.023 177.023 176.330 0.693 RESID 112 (F): CA 61.757 61.757 60.442 1.315 RESID 112 (F): CB 40.379 40.379 39.835 0.544 RESID 112 (F): H 9.410 9.410 7.867 1.543 RESID 113 (A): HA 4.164 4.164 4.352 -0.188 RESID 113 (A): CA 54.431 54.431 53.547 0.884 RESID 113 (A): CB 19.709 19.709 18.273 1.437 RESID 113 (A): H 9.707 9.707 8.569 1.138 RESID 114 (E): HA 4.380 4.380 4.431 -0.051 RESID 114 (E): C 176.521 176.521 176.279 0.242 RESID 114 (E): CA 55.915 55.915 55.736 0.179 RESID 114 (E): CB 30.180 30.180 30.688 -0.508 RESID 114 (E): H 7.804 7.804 7.549 0.255 RESID 115 (M): N 121.325 121.325 122.907 -1.582 RESID 115 (M): HA 4.303 4.303 4.153 0.150 RESID 115 (M): C 173.968 173.968 173.738 0.230 RESID 115 (M): CA 55.062 55.062 55.071 -0.009 RESID 115 (M): CB 31.976 31.976 32.886 -0.910 RESID 115 (M): H 7.514 7.514 7.301 0.213 RESID 116 (P): HA 4.292 4.292 4.159 0.133 RESID 116 (P): C 176.829 176.829 175.620 1.209 RESID 116 (P): CA 63.807 63.807 62.420 1.387 RESID 116 (P): CB 31.459 31.459 32.170 -0.711 RESID 117 (H): HA 4.680 4.680 4.723 -0.043 RESID 117 (H): C 175.685 175.685 174.967 0.718 RESID 117 (H): CA 55.391 55.391 55.413 -0.022 RESID 117 (H): CB 29.986 29.986 31.332 -1.346 RESID 117 (H): H 8.366 8.366 8.220 0.146 RESID 118 (G): N 108.899 108.899 108.915 -0.016 RESID 118 (G): CA 45.325 45.325 45.714 -0.389 RESID 118 (G): H 8.450 8.450 8.862 -0.412 RESID 119 (R): N 118.493 118.493 119.403 -0.910 RESID 119 (R): H 8.340 8.340 8.454 -0.114 RESID 120 (Q): CB 29.683 29.683 31.497 -1.814 RESID 120 (Q): H 7.925 7.925 7.954 -0.029 RESID 121 (H): HA 4.523 4.523 3.647 0.876 RESID 121 (H): CA 56.604 56.604 53.675 2.929 RESID 121 (H): CB 30.351 30.351 29.694 0.657 RESID 122 (L): N 121.248 121.248 122.714 -1.466 RESID 122 (L): HA 4.217 4.217 4.206 0.011 RESID 122 (L): CA 55.093 55.093 54.316 0.777 RESID 122 (L): CB 41.911 41.911 42.501 -0.590 RESID 122 (L): H 7.991 7.991 8.329 -0.338 RESID 123 (Q): N 120.331 120.331 118.748 1.583 RESID 123 (Q): CB 29.674 29.674 29.381 0.293 RESID 123 (Q): H 8.324 8.324 8.633 -0.309 RESID 124 (N): HA 3.904 3.904 4.956 -1.052 RESID 125 (L): HA 3.585 3.585 4.306 -0.721 RESID 125 (L): C 178.480 178.480 178.032 0.448 RESID 125 (L): CA 57.197 57.197 57.089 0.108 RESID 125 (L): CB 40.425 40.425 41.677 -1.252 RESID 126 (D): N 118.356 118.356 121.238 -2.882 RESID 126 (D): HA 4.423 4.423 4.337 0.086 RESID 126 (D): C 179.291 179.291 178.869 0.422 RESID 126 (D): CA 57.729 57.729 58.389 -0.660 RESID 126 (D): CB 40.101 40.101 40.626 -0.525 RESID 126 (D): H 7.786 7.786 8.564 -0.778 RESID 127 (D): HA 4.535 4.535 4.340 0.195 RESID 127 (D): CA 56.882 56.882 57.314 -0.432 RESID 127 (D): CB 39.678 39.678 40.538 -0.860 RESID 128 (A): HA 3.996 3.996 4.185 -0.189 RESID 128 (A): CA 54.072 54.072 54.866 -0.794 RESID 128 (A): CB 18.621 18.621 18.896 -0.275 RESID 129 (V): N 113.952 113.952 113.603 0.349 RESID 129 (V): HA 5.338 5.338 4.005 1.333 RESID 129 (V): CA 62.445 62.445 62.300 0.145 RESID 129 (V): CB 33.008 33.008 30.187 2.821 RESID 129 (V): H 7.791 7.791 7.931 -0.140 RESID 130 (N): HA 4.230 4.230 4.683 -0.453 RESID 130 (N): CB 41.594 41.594 41.441 0.154 RESID 130 (N): H 7.120 7.120 7.732 -0.612 RESID 131 (G): C 172.482 172.482 173.430 -0.948 RESID 131 (G): CA 45.545 45.545 45.774 -0.229 RESID 132 (S): N 111.392 111.392 112.206 -0.814 RESID 132 (S): HA 4.401 4.401 4.455 -0.054 RESID 132 (S): C 172.693 172.693 172.811 -0.118 RESID 132 (S): CA 55.450 55.450 56.652 -1.202 RESID 132 (S): CB 66.854 66.854 65.557 1.297 RESID 132 (S): H 7.189 7.189 6.652 0.537 RESID 133 (A): N 121.359 121.359 122.343 -0.984 RESID 133 (A): HA 4.435 4.435 4.346 0.089 RESID 133 (A): C 177.717 177.717 175.188 2.529 RESID 133 (A): CA 53.160 53.160 51.103 2.057 RESID 133 (A): CB 18.578 18.578 19.995 -1.417 RESID 133 (A): H 6.930 6.930 8.503 -1.573 RESID 134 (W): N 114.958 114.958 114.302 0.656 RESID 134 (W): HA 5.855 5.855 4.983 0.872 RESID 134 (W): C 177.146 177.146 173.775 3.371 RESID 134 (W): CA 58.416 58.416 56.368 2.048 RESID 134 (W): CB 32.868 32.868 32.162 0.706 RESID 134 (W): H 7.872 7.872 7.366 0.506 RESID 135 (T): N 121.820 121.820 112.169 9.651 RESID 135 (T): HA 5.278 5.278 5.395 -0.117 RESID 135 (T): C 173.684 173.684 174.533 -0.849 RESID 135 (T): CA 62.154 62.154 59.677 2.477 RESID 135 (T): CB 69.761 69.761 71.416 -1.655 RESID 135 (T): H 8.979 8.979 8.474 0.505 RESID 136 (I): N 128.878 128.878 125.489 3.389 RESID 136 (I): HA 4.946 4.946 5.214 -0.268 RESID 136 (I): C 175.262 175.262 175.289 -0.027 RESID 136 (I): CA 59.626 59.626 59.475 0.151 RESID 136 (I): CB 39.775 39.775 38.484 1.291 RESID 136 (I): H 9.521 9.521 8.205 1.316 RESID 137 (L): N 126.554 126.554 124.330 2.224 RESID 137 (L): HA 4.786 4.786 4.963 -0.177 RESID 137 (L): C 173.786 173.786 176.014 -2.228 RESID 137 (L): CA 52.498 52.498 53.087 -0.589 RESID 137 (L): CB 41.216 41.216 44.273 -3.057 RESID 137 (L): H 8.539 8.539 8.091 0.448 RESID 138 (L): N 126.236 126.236 124.230 2.006 RESID 138 (L): HA 4.312 4.312 3.915 0.397 RESID 138 (L): C 173.751 173.751 175.612 -1.861 RESID 138 (L): CA 54.761 54.761 54.331 0.430 RESID 138 (L): CB 41.669 41.669 39.862 1.807 RESID 138 (L): H 7.954 7.954 7.748 0.206 RESID 139 (L): N 126.937 126.937 128.054 -1.117 RESID 139 (L): HA 3.632 3.632 4.006 -0.374 RESID 139 (L): C 173.927 173.927 175.774 -1.847 RESID 139 (L): CA 56.748 56.748 55.405 1.343 RESID 139 (L): CB 40.962 40.962 41.242 -0.280 RESID 139 (L): H 8.737 8.737 8.294 0.443 RESID 140 (T): N 116.658 116.658 118.122 -1.464 RESID 140 (T): HA 4.846 4.846 4.590 0.256 RESID 140 (T): C 175.516 175.516 174.941 0.575 RESID 140 (T): CA 59.850 59.850 60.486 -0.636 RESID 140 (T): CB 73.512 73.512 72.068 1.444 RESID 140 (T): H 7.223 7.223 7.627 -0.404 RESID 141 (E): N 120.916 120.916 121.153 -0.237 RESID 141 (E): HA 4.151 4.151 4.082 0.070 RESID 141 (E): C 179.685 179.685 177.787 1.898 RESID 141 (E): CA 60.026 60.026 60.216 -0.190 RESID 141 (E): CB 28.761 28.761 29.879 -1.118 RESID 141 (E): H 9.694 9.694 9.058 0.636 RESID 142 (N): N 118.393 118.393 117.330 1.063 RESID 142 (N): HA 4.463 4.463 4.564 -0.101 RESID 142 (N): C 176.654 176.654 176.965 -0.311 RESID 142 (N): CA 56.306 56.306 55.086 1.220 RESID 142 (N): CB 37.416 37.416 37.988 -0.572 RESID 142 (N): H 8.390 8.390 8.444 -0.054 RESID 143 (F): N 116.911 116.911 120.642 -3.731 RESID 143 (F): HA 4.300 4.300 4.335 -0.035 RESID 143 (F): C 177.764 177.764 176.608 1.156 RESID 143 (F): CA 61.410 61.410 59.632 1.778 RESID 143 (F): CB 39.996 39.996 39.440 0.556 RESID 143 (F): H 7.857 7.857 7.989 -0.132 RESID 144 (L): N 120.359 120.359 121.834 -1.475 RESID 144 (L): HA 4.113 4.113 4.034 0.079 RESID 144 (L): C 177.076 177.076 178.564 -1.488 RESID 144 (L): CA 57.663 57.663 58.378 -0.715 RESID 144 (L): CB 42.413 42.413 41.322 1.091 RESID 144 (L): H 8.054 8.054 8.116 -0.062 RESID 145 (R): N 116.602 116.602 117.562 -0.960 RESID 145 (R): HA 4.091 4.091 4.077 0.014 RESID 145 (R): C 177.311 177.311 178.580 -1.269 RESID 145 (R): CA 58.679 58.679 58.746 -0.067 RESID 145 (R): CB 31.253 31.253 29.132 2.121 RESID 145 (R): H 7.801 7.801 7.919 -0.118 RESID 146 (D): N 113.741 113.741 119.173 -5.432 RESID 146 (D): HA 4.869 4.869 4.468 0.401 RESID 146 (D): C 177.071 177.071 177.514 -0.443 RESID 146 (D): CA 55.630 55.630 57.041 -1.411 RESID 146 (D): CB 42.599 42.599 40.746 1.853 RESID 146 (D): H 8.356 8.356 7.829 0.527 RESID 147 (T): N 116.904 116.904 111.721 5.183 RESID 147 (T): HA 4.337 4.337 4.069 0.268 RESID 147 (T): C 176.428 176.428 176.354 0.074 RESID 147 (T): CA 65.465 65.465 63.632 1.833 RESID 147 (T): CB 68.835 68.835 68.608 0.227 RESID 147 (T): H 7.740 7.740 8.099 -0.359 RESID 148 (W): N 120.338 120.338 122.768 -2.430 RESID 148 (W): HA 3.825 3.825 4.542 -0.717 RESID 148 (W): C 176.661 176.661 176.763 -0.102 RESID 148 (W): CA 58.972 58.972 59.577 -0.605 RESID 148 (W): CB 30.748 30.748 30.692 0.056 RESID 148 (W): H 8.245 8.245 8.540 -0.295 RESID 149 (C): N 111.177 111.177 118.930 -7.753 RESID 149 (C): HA 4.127 4.127 4.096 0.031 RESID 149 (C): C 174.065 174.065 176.174 -2.109 RESID 149 (C): CA 58.482 58.482 61.869 -3.387 RESID 149 (C): CB 26.987 26.987 28.034 -1.047 RESID 149 (C): H 7.045 7.045 7.894 -0.849 RESID 150 (N): N 118.034 118.034 118.660 -0.626 RESID 150 (N): HA 5.218 5.218 4.555 0.663 RESID 150 (N): C 175.839 175.839 177.465 -1.626 RESID 150 (N): CA 53.355 53.355 56.564 -3.209 RESID 150 (N): CB 40.393 40.393 38.622 1.771 RESID 150 (N): H 7.589 7.589 7.649 -0.060 RESID 151 (F): N 122.427 122.427 117.153 5.274 RESID 151 (F): HA 3.886 3.886 4.552 -0.666 RESID 151 (F): CA 61.683 61.683 59.038 2.645 RESID 151 (F): CB 37.439 37.439 38.265 -0.826 RESID 151 (F): H 7.857 7.857 7.845 0.012 RESID 152 (Q): N 109.068 109.068 120.570 -11.502 RESID 152 (Q): HA 3.904 3.904 3.891 0.013 RESID 152 (Q): C 175.732 175.732 177.128 -1.396 RESID 152 (Q): CA 57.067 57.067 58.632 -1.565 RESID 152 (Q): CB 27.431 27.431 28.311 -0.881 RESID 152 (Q): H 7.641 7.641 7.654 -0.013 RESID 153 (F): N 117.576 117.576 115.574 2.002 RESID 153 (F): HA 4.410 4.410 4.496 -0.086 RESID 153 (F): C 174.659 174.659 174.876 -0.217 RESID 153 (F): CA 57.631 57.631 57.996 -0.365 RESID 153 (F): CB 38.362 38.362 40.192 -1.830 RESID 153 (F): H 6.917 6.917 7.626 -0.709 RESID 154 (Y): N 120.952 120.952 121.148 -0.196 RESID 154 (Y): HA 4.734 4.734 4.700 0.034 RESID 154 (Y): C 175.226 175.226 175.713 -0.487 RESID 154 (Y): CA 58.430 58.430 55.493 2.937 RESID 154 (Y): CB 38.287 38.287 38.355 -0.068 RESID 154 (Y): H 7.742 7.742 7.828 -0.086 RESID 155 (T): N 119.999 119.999 121.516 -1.517 RESID 155 (T): HA 3.791 3.791 4.044 -0.253 RESID 155 (T): C 176.811 176.811 175.632 1.179 RESID 155 (T): CA 66.374 66.374 64.912 1.462 RESID 155 (T): CB 69.285 69.285 68.794 0.491 RESID 155 (T): H 8.908 8.908 8.427 0.481 RESID 156 (S): N 119.594 119.594 115.980 3.614 RESID 156 (S): HA 4.382 4.382 4.218 0.164 RESID 156 (S): C 176.859 176.859 175.398 1.461 RESID 156 (S): CA 62.313 62.313 60.575 1.738 RESID 156 (S): CB 62.501 62.501 62.930 -0.429 RESID 156 (S): H 9.186 9.186 8.298 0.888 RESID 157 (L): N 122.924 122.924 120.021 2.903 RESID 157 (L): HA 3.933 3.933 3.985 -0.052 RESID 157 (L): C 178.537 178.537 177.985 0.552 RESID 157 (L): CA 58.194 58.194 56.164 2.030 RESID 157 (L): CB 41.231 41.231 41.276 -0.046 RESID 157 (L): H 7.734 7.734 7.269 0.465 RESID 158 (M): N 116.451 116.451 116.994 -0.543 RESID 158 (M): HA 4.510 4.510 4.025 0.485 RESID 158 (M): C 179.292 179.292 177.581 1.711 RESID 158 (M): CA 56.193 56.193 57.411 -1.218 RESID 158 (M): H 8.366 8.366 7.133 1.233 RESID 159 (N): N 118.316 118.316 116.340 1.976 RESID 159 (N): HA 4.569 4.569 4.789 -0.220 RESID 159 (N): C 177.766 177.766 176.306 1.460 RESID 159 (N): CA 56.009 56.009 54.555 1.454 RESID 159 (N): CB 36.843 36.843 38.586 -1.743 RESID 159 (N): H 8.534 8.534 7.865 0.669 RESID 160 (S): N 115.660 115.660 115.486 0.174 RESID 160 (S): HA 4.580 4.580 4.300 0.280 RESID 160 (S): C 180.435 180.435 176.220 4.215 RESID 160 (S): CA 61.615 61.615 60.947 0.668 RESID 160 (S): CB 62.656 62.656 63.117 -0.461 RESID 160 (S): H 8.154 8.154 7.147 1.007 RESID 161 (V): N 125.026 125.026 117.627 7.399 RESID 161 (V): HA 3.579 3.579 3.859 -0.280 RESID 161 (V): C 176.113 176.113 175.776 0.337 RESID 161 (V): CA 67.327 67.327 64.796 2.531 RESID 161 (V): CB 31.640 31.640 30.699 0.941 RESID 161 (V): H 8.861 8.861 7.826 1.035 RESID 162 (N): N 114.341 114.341 117.795 -3.454 RESID 162 (N): HA 4.817 4.817 4.771 0.046 RESID 162 (N): C 174.019 174.019 174.991 -0.972 RESID 162 (N): CA 53.401 53.401 53.085 0.316 RESID 162 (N): CB 38.448 38.448 38.385 0.063 RESID 162 (N): H 8.116 8.116 7.331 0.785 RESID 163 (R): N 115.305 115.305 114.892 0.413 RESID 163 (R): HA 4.288 4.288 3.922 0.366 RESID 163 (R): C 176.343 176.343 176.047 0.296 RESID 163 (R): CA 57.698 57.698 56.741 0.957 RESID 163 (R): CB 27.739 27.739 26.800 0.939 RESID 163 (R): H 8.291 8.291 8.323 -0.032 RESID 164 (Q): N 114.381 114.381 117.652 -3.271 RESID 164 (Q): HA 4.614 4.614 4.090 0.524 RESID 164 (Q): C 175.660 175.660 176.714 -1.054 RESID 164 (Q): CA 54.464 54.464 56.907 -2.443 RESID 164 (Q): CB 30.278 30.278 28.996 1.282 RESID 164 (Q): H 8.823 8.823 7.710 1.113 RESID 165 (H): N 123.565 123.565 124.365 -0.800 RESID 165 (H): HA 4.237 4.237 4.544 -0.307 RESID 165 (H): C 176.474 176.474 174.477 1.997 RESID 165 (H): CA 57.096 57.096 56.816 0.280 RESID 165 (H): CB 31.549 31.549 28.004 3.545 RESID 165 (H): H 8.008 8.008 8.849 -0.841 RESID 166 (K): N 126.909 126.909 121.994 4.915 RESID 166 (K): HA 4.000 4.000 4.632 -0.632 RESID 166 (K): C 177.153 177.153 176.275 0.878 RESID 166 (K): CA 59.046 59.046 53.509 5.537 RESID 166 (K): CB 33.665 33.665 34.627 -0.962 RESID 166 (K): H 8.320 8.320 8.061 0.259 RESID 167 (Y): N 113.200 113.200 121.199 -7.999 RESID 167 (Y): HA 5.097 5.097 4.164 0.933 RESID 167 (Y): C 172.019 172.019 174.948 -2.929 RESID 167 (Y): CA 57.352 57.352 60.256 -2.904 RESID 167 (Y): CB 39.241 39.241 38.935 0.306 RESID 167 (Y): H 9.807 9.807 8.698 1.109 RESID 168 (N): N 125.160 125.160 111.292 13.868 RESID 168 (N): HA 5.260 5.260 4.896 0.364 RESID 168 (N): C 174.604 174.604 173.723 0.881 RESID 168 (N): CA 52.756 52.756 51.089 1.667 RESID 168 (N): CB 43.056 43.056 40.972 2.084 RESID 168 (N): H 7.910 7.910 7.580 0.330 RESID 169 (S): N 117.630 117.630 115.009 2.621 RESID 169 (S): HA 4.913 4.913 4.708 0.205 RESID 169 (S): C 173.136 173.136 173.161 -0.025 RESID 169 (S): CA 57.629 57.629 56.618 1.011 RESID 169 (S): CB 65.921 65.921 65.654 0.267 RESID 169 (S): H 7.778 7.778 7.995 -0.217 RESID 170 (V): N 120.328 120.328 122.498 -2.170 RESID 170 (V): HA 5.092 5.092 4.575 0.517 RESID 170 (V): C 175.461 175.461 174.668 0.793 RESID 170 (V): CA 60.171 60.171 61.141 -0.970 RESID 170 (V): CB 33.668 33.668 34.660 -0.992 RESID 170 (V): H 8.203 8.203 8.220 -0.017 RESID 171 (I): N 123.237 123.237 126.296 -3.059 RESID 171 (I): HA 4.711 4.711 4.746 -0.035 RESID 171 (I): C 174.028 174.028 173.269 0.759 RESID 171 (I): CA 56.099 56.099 56.709 -0.610 RESID 171 (I): CB 40.482 40.482 39.433 1.049 RESID 171 (I): H 9.012 9.012 9.067 -0.055 RESID 172 (P): HA 4.595 4.595 4.633 -0.038 RESID 172 (P): C 174.587 174.587 176.005 -1.418 RESID 172 (P): CA 62.498 62.498 62.185 0.313 RESID 172 (P): CB 32.485 32.485 31.230 1.254 RESID 173 (M): N 123.316 123.316 126.595 -3.279 RESID 173 (M): HA 5.487 5.487 4.924 0.563 RESID 173 (M): C 173.766 173.766 174.864 -1.098 RESID 173 (M): CA 53.912 53.912 55.236 -1.324 RESID 173 (M): CB 36.600 36.600 35.386 1.214 RESID 173 (M): H 9.082 9.082 8.273 0.809 RESID 174 (R): N 127.500 127.500 123.308 4.192 RESID 174 (R): HA 5.000 5.000 4.872 0.128 RESID 174 (R): C 173.940 173.940 173.837 0.103 RESID 174 (R): CA 52.954 52.954 53.166 -0.212 RESID 174 (R): CB 30.546 30.546 31.184 -0.638 RESID 174 (R): H 8.822 8.822 8.941 -0.119 RESID 175 (P): HA 4.744 4.744 4.467 0.277 RESID 175 (P): C 175.505 175.505 176.211 -0.706 RESID 175 (P): CA 61.837 61.837 62.212 -0.375 RESID 175 (P): CB 33.332 33.332 32.554 0.778 RESID 176 (L): N 115.861 115.861 120.867 -5.006 RESID 176 (L): HA 3.674 3.674 4.448 -0.774 RESID 176 (L): C 177.418 177.418 178.087 -0.669 RESID 176 (L): CA 57.282 57.282 55.513 1.769 RESID 176 (L): CB 43.799 43.799 40.635 3.164 RESID 176 (L): H 8.092 8.092 8.155 -0.063 RESID 177 (N): N 110.979 110.979 119.190 -8.211 RESID 177 (N): HA 4.731 4.731 4.554 0.177 RESID 177 (N): C 173.079 173.079 175.307 -2.228 RESID 177 (N): CA 52.423 52.423 54.276 -1.853 RESID 177 (N): CB 39.418 39.418 38.316 1.102 RESID 177 (N): H 7.181 7.181 8.439 -1.258 RESID 178 (N): N 117.997 117.997 117.109 0.888 RESID 178 (N): HA 4.367 4.367 5.021 -0.654 RESID 178 (N): CA 53.426 53.426 51.002 2.424 RESID 178 (N): CB 38.787 38.787 40.389 -1.602 RESID 178 (N): H 9.052 9.052 8.001 1.051 RESID 179 (P): HA 4.430 4.430 4.379 0.051 RESID 179 (P): C 177.073 177.073 175.398 1.675 RESID 179 (P): CA 62.810 62.810 62.617 0.193 RESID 179 (P): CB 31.286 31.286 32.047 -0.761 RESID 180 (L): N 123.894 123.894 125.493 -1.599 RESID 180 (L): HA 4.309 4.309 4.826 -0.517 RESID 180 (L): C 174.352 174.352 175.332 -0.980 RESID 180 (L): CA 51.976 51.976 51.128 0.848 RESID 180 (L): CB 43.561 43.561 43.712 -0.151 RESID 180 (L): H 7.873 7.873 8.337 -0.464 RESID 181 (P): HA 4.406 4.406 4.650 -0.244 RESID 181 (P): C 178.584 178.584 177.221 1.363 RESID 181 (P): CA 63.248 63.248 62.194 1.054 RESID 181 (P): CB 32.570 32.570 32.452 0.118 RESID 182 (R): N 126.222 126.222 119.599 6.623 RESID 182 (R): HA 3.709 3.709 4.018 -0.309 RESID 182 (R): C 179.685 179.685 177.763 1.922 RESID 182 (R): CA 60.639 60.639 58.655 1.984 RESID 182 (R): CB 29.946 29.946 29.718 0.228 RESID 182 (R): H 9.236 9.236 8.684 0.552 RESID 183 (E): N 117.101 117.101 117.950 -0.849 RESID 183 (E): HA 4.152 4.152 4.252 -0.100 RESID 183 (E): C 176.838 176.838 176.870 -0.032 RESID 183 (E): CA 58.799 58.799 57.791 1.008 RESID 183 (E): CB 28.263 28.263 29.015 -0.752 RESID 183 (E): H 9.859 9.859 8.768 1.091 RESID 184 (R): N 117.188 117.188 117.942 -0.754 RESID 184 (R): HA 4.338 4.338 4.671 -0.333 RESID 184 (R): C 175.299 175.299 175.128 0.171 RESID 184 (R): CA 55.164 55.164 55.240 -0.076 RESID 184 (R): CB 30.712 30.712 32.028 -1.316 RESID 184 (R): H 7.453 7.453 7.528 -0.075 RESID 185 (T): N 118.284 118.284 117.795 0.489 RESID 185 (T): HA 3.847 3.847 4.440 -0.593 RESID 185 (T): C 172.217 172.217 172.560 -0.343 RESID 185 (T): CA 62.037 62.037 59.562 2.475 RESID 185 (T): CB 69.518 69.518 69.825 -0.307 RESID 185 (T): H 7.395 7.395 7.296 0.099 RESID 186 (P): HA 4.127 4.127 4.408 -0.281 RESID 186 (P): CA 62.876 62.876 61.455 1.421 RESID 186 (P): CB 32.646 32.646 31.730 0.916 RESID 187 (F): N 125.626 125.626 117.795 7.831 RESID 187 (F): HA 4.051 4.051 4.428 -0.377 RESID 187 (F): C 178.110 178.110 175.180 2.930 RESID 187 (F): CA 62.064 62.064 59.823 2.241 RESID 187 (F): CB 38.873 38.873 37.961 0.912 RESID 187 (F): H 8.787 8.787 8.161 0.626 RESID 188 (A): N 118.568 118.568 121.882 -3.314 RESID 188 (A): HA 4.076 4.076 4.474 -0.398 RESID 188 (A): C 178.312 178.312 179.393 -1.081 RESID 188 (A): CA 54.355 54.355 53.255 1.100 RESID 188 (A): CB 18.958 18.958 19.658 -0.700 RESID 188 (A): H 9.102 9.102 7.575 1.527 RESID 189 (L): N 109.912 109.912 120.680 -10.768 RESID 189 (L): HA 4.397 4.397 4.030 0.367 RESID 189 (L): C 177.467 177.467 179.130 -1.663 RESID 189 (L): CA 53.435 53.435 57.417 -3.982 RESID 189 (L): CB 41.928 41.928 41.694 0.234 RESID 189 (L): H 7.448 7.448 7.945 -0.497 RESID 190 (Q): N 118.822 118.822 118.215 0.607 RESID 190 (Q): HA 4.063 4.063 4.131 -0.068 RESID 190 (Q): C 176.574 176.574 176.748 -0.174 RESID 190 (Q): CA 57.898 57.898 58.229 -0.331 RESID 190 (Q): CB 28.201 28.201 28.525 -0.324 RESID 190 (Q): H 7.589 7.589 8.659 -1.070 RESID 191 (T): N 107.881 107.881 108.410 -0.529 RESID 191 (T): HA 4.267 4.267 4.529 -0.262 RESID 191 (T): C 173.935 173.935 174.598 -0.663 RESID 191 (T): CA 61.435 61.435 61.458 -0.023 RESID 191 (T): CB 68.910 68.910 70.127 -1.217 RESID 191 (T): H 7.378 7.378 7.521 -0.143 RESID 192 (I): N 120.903 120.903 121.717 -0.814 RESID 192 (I): HA 4.156 4.156 4.165 -0.009 RESID 192 (I): C 175.244 175.244 176.143 -0.899 RESID 192 (I): CA 60.808 60.808 60.527 0.281 RESID 192 (I): CB 39.705 39.705 40.433 -0.728 RESID 192 (I): H 7.247 7.247 7.544 -0.297 RESID 193 (N): N 123.645 123.645 123.934 -0.289 RESID 193 (N): HA 4.434 4.434 4.591 -0.157 RESID 193 (N): C 173.775 173.775 174.547 -0.772 RESID 193 (N): CA 54.222 54.222 52.955 1.268 RESID 193 (N): CB 38.172 38.172 37.133 1.039 RESID 193 (N): H 8.491 8.491 8.763 -0.272 RESID 194 (A): N 123.573 123.573 122.349 1.224 RESID 194 (A): HA 4.610 4.610 4.142 0.468 RESID 194 (A): C 177.967 177.967 176.576 1.391 RESID 194 (A): CA 50.876 50.876 52.362 -1.486 RESID 194 (A): CB 20.142 20.142 19.678 0.464 RESID 194 (A): H 8.028 8.028 8.158 -0.130 RESID 195 (L): N 120.688 120.688 121.502 -0.814 RESID 195 (L): HA 4.538 4.538 4.455 0.083 RESID 195 (L): C 175.857 175.857 175.754 0.103 RESID 195 (L): CA 53.843 53.843 54.472 -0.629 RESID 195 (L): CB 44.325 44.325 42.928 1.397 RESID 195 (L): H 8.592 8.592 8.017 0.575 RESID 196 (E): N 125.671 125.671 124.549 1.122 RESID 196 (E): HA 4.751 4.751 4.515 0.236 RESID 196 (E): C 175.517 175.517 175.318 0.199 RESID 196 (E): CA 54.873 54.873 56.146 -1.273 RESID 196 (E): CB 30.224 30.224 31.996 -1.772 RESID 196 (E): H 9.179 9.179 8.894 0.285 RESID 197 (E): N 126.907 126.907 125.509 1.398 RESID 197 (E): HA 2.522 2.522 4.356 -1.834 RESID 197 (E): C 175.709 175.709 176.754 -1.045 RESID 197 (E): CA 58.585 58.585 56.978 1.607 RESID 197 (E): CB 30.408 30.408 30.571 -0.163 RESID 197 (E): H 7.843 7.843 8.609 -0.766 RESID 198 (E): N 113.112 113.112 117.557 -4.445 RESID 198 (E): HA 3.993 3.993 4.374 -0.381 RESID 198 (E): C 176.498 176.498 176.402 0.096 RESID 198 (E): CA 56.136 56.136 56.607 -0.471 RESID 198 (E): CB 29.577 29.577 29.232 0.345 RESID 198 (E): H 8.501 8.501 8.452 0.049 RESID 199 (S): N 114.023 114.023 115.024 -1.001 RESID 199 (S): HA 4.401 4.401 4.668 -0.267 RESID 199 (S): C 177.207 177.207 174.561 2.646 RESID 199 (S): CA 57.608 57.608 56.916 0.692 RESID 199 (S): CB 64.481 64.481 64.813 -0.332 RESID 199 (S): H 7.582 7.582 7.469 0.113 RESID 200 (R): HA 4.259 4.259 4.221 0.038 RESID 200 (R): C 177.821 177.821 176.951 0.870 RESID 200 (R): CA 58.348 58.348 57.287 1.061 RESID 200 (R): CB 29.678 29.678 30.134 -0.456 RESID 201 (G): N 105.077 105.077 104.616 0.461 RESID 201 (G): C 174.646 174.646 174.657 -0.011 RESID 201 (G): CA 44.950 44.950 44.473 0.477 RESID 201 (G): H 8.590 8.590 8.281 0.309 RESID 202 (F): N 122.148 122.148 123.513 -1.365 RESID 202 (F): HA 4.500 4.500 4.825 -0.325 RESID 202 (F): C 172.781 172.781 174.407 -1.626 RESID 202 (F): CA 62.397 62.397 60.596 1.801 RESID 202 (F): CB 36.737 36.737 38.056 -1.319 RESID 202 (F): H 7.728 7.728 8.250 -0.522 RESID 203 (P): HA 3.841 3.841 3.889 -0.048 RESID 203 (P): C 178.972 178.972 178.412 0.560 RESID 203 (P): CA 66.509 66.509 65.375 1.134 RESID 203 (P): CB 30.921 30.921 31.196 -0.275 RESID 204 (T): N 111.604 111.604 115.821 -4.217 RESID 204 (T): HA 4.007 4.007 3.796 0.211 RESID 204 (T): C 176.296 176.296 176.208 0.088 RESID 204 (T): CA 65.322 65.322 67.325 -2.003 RESID 204 (T): CB 68.767 68.767 68.462 0.305 RESID 204 (T): H 7.187 7.187 7.776 -0.589 RESID 205 (Q): N 122.378 122.378 120.273 2.105 RESID 205 (Q): HA 3.872 3.872 3.688 0.184 RESID 205 (Q): C 178.210 178.210 178.053 0.157 RESID 205 (Q): CA 58.788 58.788 58.896 -0.108 RESID 205 (Q): CB 28.369 28.369 28.282 0.087 RESID 205 (Q): H 7.980 7.980 7.648 0.332 RESID 206 (V): N 118.057 118.057 117.336 0.721 RESID 206 (V): HA 3.007 3.007 2.791 0.216 RESID 206 (V): C 177.447 177.447 177.840 -0.393 RESID 206 (V): CA 66.858 66.858 65.016 1.842 RESID 206 (V): CB 31.341 31.341 30.175 1.166 RESID 206 (V): H 7.762 7.762 7.283 0.479 RESID 207 (E): N 116.714 116.714 119.091 -2.377 RESID 207 (E): HA 3.834 3.834 3.831 0.003 RESID 207 (E): C 178.298 178.298 177.428 0.870 RESID 207 (E): CA 58.871 58.871 58.447 0.424 RESID 207 (E): CB 29.666 29.666 29.613 0.053 RESID 207 (E): H 7.250 7.250 7.700 -0.450 RESID 208 (R): N 115.850 115.850 118.097 -2.247 RESID 208 (R): HA 3.965 3.965 3.975 -0.010 RESID 208 (R): C 178.192 178.192 178.821 -0.629 RESID 208 (R): CA 58.301 58.301 57.977 0.324 RESID 208 (R): CB 30.529 30.529 29.816 0.713 RESID 208 (R): H 7.682 7.682 7.798 -0.116 RESID 209 (I): N 117.625 117.625 118.248 -0.623 RESID 209 (I): HA 3.590 3.590 3.413 0.177 RESID 209 (I): C 177.825 177.825 176.627 1.198 RESID 209 (I): CA 63.884 63.884 63.938 -0.054 RESID 209 (I): CB 38.937 38.937 37.400 1.537 RESID 209 (I): H 7.666 7.666 7.819 -0.153 RESID 210 (F): N 117.262 117.262 117.158 0.104 RESID 210 (F): HA 3.326 3.326 3.630 -0.304 RESID 210 (F): C 176.470 176.470 174.134 2.336 RESID 210 (F): CA 57.305 57.305 54.444 2.861 RESID 210 (F): CB 36.280 36.280 36.022 0.258 RESID 210 (F): H 7.261 7.261 6.433 0.828 RESID 211 (Q): N 121.574 121.574 120.290 1.284 RESID 211 (Q): HA 4.387 4.387 4.635 -0.248 RESID 211 (Q): C 177.577 177.577 175.755 1.822 RESID 211 (Q): CA 55.401 55.401 53.886 1.515 RESID 211 (Q): CB 30.834 30.834 31.913 -1.079 RESID 211 (Q): H 7.556 7.556 7.491 0.065 RESID 212 (E): N 128.757 128.757 125.410 3.347 RESID 212 (E): HA 4.370 4.370 4.102 0.268 RESID 212 (E): C 178.432 178.432 177.931 0.501 RESID 212 (E): CA 59.697 59.697 60.451 -0.754 RESID 212 (E): CB 29.498 29.498 29.393 0.105 RESID 212 (E): H 9.446 9.446 9.134 0.312 RESID 213 (S): N 112.711 112.711 113.930 -1.219 RESID 213 (S): HA 4.218 4.218 4.262 -0.044 RESID 213 (S): C 177.218 177.218 176.406 0.812 RESID 213 (S): CA 61.335 61.335 61.308 0.027 RESID 213 (S): CB 61.683 61.683 62.614 -0.931 RESID 213 (S): H 9.131 9.131 8.629 0.502 RESID 214 (V): N 124.019 124.019 120.394 3.625 RESID 214 (V): HA 3.996 3.996 4.158 -0.162 RESID 214 (V): C 177.443 177.443 176.946 0.497 RESID 214 (V): CA 65.703 65.703 63.727 1.976 RESID 214 (V): CB 32.043 32.043 31.975 0.068 RESID 214 (V): H 6.995 6.995 8.180 -1.185 RESID 215 (Y): N 120.541 120.541 122.310 -1.769 RESID 215 (Y): HA 3.784 3.784 4.182 -0.398 RESID 215 (Y): C 176.586 176.586 177.100 -0.514 RESID 215 (Y): CA 62.223 62.223 60.130 2.093 RESID 215 (Y): CB 37.549 37.549 37.852 -0.303 RESID 215 (Y): H 8.264 8.264 8.871 -0.607 RESID 216 (K): N 116.192 116.192 118.463 -2.271 RESID 216 (K): HA 3.807 3.807 3.894 -0.087 RESID 216 (K): C 179.735 179.735 178.890 0.845 RESID 216 (K): CA 59.393 59.393 59.077 0.316 RESID 216 (K): CB 32.062 32.062 31.342 0.720 RESID 216 (K): H 8.624 8.624 8.032 0.592 RESID 217 (T): N 117.779 117.779 116.556 1.223 RESID 217 (T): HA 3.982 3.982 3.958 0.024 RESID 217 (T): C 176.848 176.848 176.932 -0.084 RESID 217 (T): CA 66.991 66.991 66.168 0.823 RESID 217 (T): CB 68.827 68.827 68.429 0.398 RESID 217 (T): H 7.903 7.903 8.168 -0.265 RESID 218 (Q): N 121.033 121.033 119.176 1.857 RESID 218 (Q): HA 4.433 4.433 4.012 0.421 RESID 218 (Q): C 177.595 177.595 178.884 -1.289 RESID 218 (Q): CA 58.005 58.005 58.642 -0.637 RESID 218 (Q): H 8.594 8.594 7.693 0.901 RESID 219 (Q): N 120.078 120.078 119.529 0.549 RESID 219 (Q): HA 2.580 2.580 4.065 -1.485 RESID 219 (Q): C 177.808 177.808 178.250 -0.442 RESID 219 (Q): CA 58.582 58.582 58.437 0.145 RESID 219 (Q): CB 28.480 28.480 27.513 0.967 RESID 219 (Q): H 8.707 8.707 8.178 0.529 RESID 220 (T): N 115.867 115.867 115.775 0.092 RESID 220 (T): HA 3.797 3.797 4.191 -0.394 RESID 220 (T): C 175.779 175.779 176.223 -0.444 RESID 220 (T): CA 66.862 66.862 66.502 0.360 RESID 220 (T): CB 68.842 68.842 68.936 -0.094 RESID 220 (T): H 7.714 7.714 8.379 -0.665 RESID 221 (I): N 122.715 122.715 120.633 2.082 RESID 221 (I): HA 3.736 3.736 3.942 -0.206 RESID 221 (I): C 179.258 179.258 176.780 2.478 RESID 221 (I): CA 64.899 64.899 64.097 0.802 RESID 221 (I): CB 38.134 38.134 38.011 0.122 RESID 221 (I): H 7.260 7.260 8.169 -0.909 RESID 222 (W): N 124.800 124.800 121.822 2.978 RESID 222 (W): HA 3.177 3.177 4.123 -0.946 RESID 222 (W): C 177.809 177.809 177.362 0.447 RESID 222 (W): CA 61.153 61.153 59.588 1.565 RESID 222 (W): CB 26.892 26.892 30.211 -3.319 RESID 222 (W): H 8.346 8.346 7.842 0.504 RESID 223 (K): N 119.636 119.636 118.792 0.844 RESID 223 (K): HA 2.986 2.986 3.805 -0.819 RESID 223 (K): C 178.715 178.715 177.962 0.753 RESID 223 (K): CA 59.402 59.402 58.988 0.414 RESID 223 (K): CB 32.206 32.206 31.801 0.405 RESID 223 (K): H 8.452 8.452 7.917 0.535 RESID 224 (E): N 117.296 117.296 116.958 0.338 RESID 224 (E): HA 4.000 4.000 4.347 -0.347 RESID 224 (E): C 178.927 178.927 177.611 1.316 RESID 224 (E): CA 58.614 58.614 58.474 0.140 RESID 224 (E): CB 29.631 29.631 29.959 -0.328 RESID 224 (E): H 7.671 7.671 7.793 -0.122 RESID 225 (T): N 112.447 112.447 115.781 -3.334 RESID 225 (T): HA 4.154 4.154 4.052 0.102 RESID 225 (T): C 176.056 176.056 176.155 -0.099 RESID 225 (T): CA 64.515 64.515 65.059 -0.544 RESID 225 (T): CB 69.687 69.687 68.421 1.266 RESID 225 (T): H 7.949 7.949 7.930 0.019 RESID 226 (R): N 120.816 120.816 118.242 2.574 RESID 226 (R): HA 4.017 4.017 3.978 0.039 RESID 226 (R): C 177.150 177.150 177.641 -0.491 RESID 226 (R): CA 56.576 56.576 58.587 -2.011 RESID 226 (R): CB 29.396 29.396 29.613 -0.216 RESID 226 (R): H 7.706 7.706 7.652 0.054 RESID 227 (N): N 117.114 117.114 119.375 -2.261 RESID 227 (N): HA 4.503 4.503 4.518 -0.015 RESID 227 (N): C 175.792 175.792 176.621 -0.829 RESID 227 (N): CA 54.251 54.251 55.534 -1.283 RESID 227 (N): CB 38.374 38.374 39.251 -0.877 RESID 227 (N): H 7.918 7.918 7.558 0.360 RESID 228 (M): N 118.843 118.843 116.699 2.144 RESID 228 (M): HA 4.364 4.364 4.036 0.328 RESID 228 (M): C 176.832 176.832 178.094 -1.262 RESID 228 (M): CA 56.543 56.543 58.960 -2.417 RESID 228 (M): CB 32.819 32.819 32.228 0.591 RESID 228 (M): H 7.867 7.867 7.527 0.340 RESID 229 (V): N 119.761 119.761 119.343 0.418 RESID 229 (V): HA 3.970 3.970 3.873 0.097 RESID 229 (V): C 176.577 176.577 177.945 -1.368 RESID 229 (V): CA 63.330 63.330 65.856 -2.526 RESID 229 (V): CB 32.487 32.487 31.776 0.711 RESID 229 (V): H 7.869 7.869 7.543 0.326 RESID 230 (Q): N 122.017 122.017 116.618 5.399 RESID 230 (Q): HA 4.254 4.254 4.323 -0.069 RESID 230 (Q): CA 56.242 56.242 56.299 -0.057 RESID 230 (Q): CB 29.082 29.082 27.761 1.321 RESID 230 (Q): H 8.268 8.268 7.562 0.706 RESID 231 (R): HA 4.303 4.303 4.447 -0.144 RESID 231 (R): C 176.603 176.603 176.545 0.058 RESID 231 (R): CA 56.628 56.628 56.985 -0.357 RESID 232 (Q): N 118.383 118.383 117.118 1.265 RESID 232 (Q): HA 4.229 4.229 4.386 -0.157 RESID 232 (Q): C 175.761 175.761 174.053 1.708 RESID 232 (Q): CA 56.467 56.467 56.094 0.373 RESID 232 (Q): CB 28.828 28.828 30.169 -1.341 RESID 232 (Q): H 8.440 8.440 8.262 0.178 RESID 233 (F): N 120.873 120.873 119.006 1.867 RESID 233 (F): HA 4.622 4.622 4.773 -0.151 RESID 233 (F): C 174.973 174.973 173.075 1.898 RESID 233 (F): CA 57.700 57.700 57.266 0.434 RESID 233 (F): CB 39.624 39.624 42.345 -2.721 RESID 233 (F): H 8.246 8.246 7.804 0.442 RESID 234 (I): N 123.474 123.474 119.428 4.046 RESID 234 (I): HA 4.104 4.104 4.392 -0.288 RESID 234 (I): C 174.487 174.487 175.210 -0.723 RESID 234 (I): CA 60.915 60.915 59.429 1.486 RESID 234 (I): CB 38.948 38.948 40.782 -1.834 RESID 234 (I): H 7.993 7.993 7.583 0.410 N HA C CA CB H RESID 72 (L): -0.366 -0.321 -0.060 -0.484 -0.626 0.144 RESID 73 (G): 1.502 ----- 0.120 0.285 ----- 0.348 RESID 74 (S): -1.645 -0.219 0.648 1.243 -1.741 0.329 RESID 75 (E): 1.612 0.218 0.686 -1.198 -0.128 0.156 RESID 76 (E): -0.149 -0.304 -0.072 0.822 -0.883 -0.288 RESID 77 (V): 0.408 -0.350 -0.787 -0.132 0.720 -0.208 RESID 78 (F): 5.520 -0.902 0.232 -2.024 -0.951 -0.093 RESID 79 (L): 8.058 -0.148 0.664 -1.384 -0.614 -0.051 RESID 80 (K): -4.563 -0.034 0.507 3.716 -3.230 0.145 RESID 81 (F): -8.611 1.782 -0.032 -1.429 2.145 -0.898 RESID 82 (V): ----- 0.306 2.877 1.975 1.641 0.047 RESID 83 (I): -0.528 0.759 0.238 0.935 0.757 1.295 RESID 84 (L): 2.912 0.467 -0.083 -0.156 1.363 1.912 RESID 85 (H): ----- 0.684 -0.736 -1.622 2.899 0.818 RESID 86 (A): 2.324 -0.255 3.830 1.279 -2.031 0.922 RESID 87 (E): 10.340 0.061 3.185 2.181 -0.017 1.114 RESID 88 (D): -0.803 0.138 -0.465 0.602 -0.829 0.865 RESID 89 (D): 2.205 0.547 -0.646 0.658 0.956 0.090 RESID 90 (T): 2.933 -0.117 -1.449 1.824 0.678 -0.246 RESID 91 (D): -0.064 -0.026 0.858 0.250 -0.796 0.019 RESID 92 (E): 4.028 0.523 -0.053 -1.182 0.412 -0.328 RESID 93 (A): -0.817 -0.421 -0.584 0.845 -0.758 0.528 RESID 94 (L): -1.718 -0.356 0.540 0.203 0.552 -0.086 RESID 95 (R): 0.449 0.008 1.614 0.835 -0.444 -0.514 RESID 96 (V): 2.023 -0.447 -0.451 1.468 -0.281 0.457 RESID 97 (Q): 1.827 -0.276 -0.714 1.240 -0.105 0.931 RESID 98 (N): -1.009 -0.127 -0.841 0.392 -1.179 -0.013 RESID 99 (L): 3.187 -0.045 1.378 0.928 0.743 0.055 RESID 100 (L): -3.254 -0.206 1.034 0.481 -0.785 -0.313 RESID 101 (Q): -0.809 -0.122 2.629 3.308 2.889 0.692 RESID 102 (D): -2.071 -0.000 1.552 1.355 -1.710 1.083 RESID 103 (D): -1.111 0.380 0.835 0.183 -0.728 -0.351 RESID 104 (F): -4.394 -0.022 -0.296 0.299 -0.068 -0.029 RESID 105 (G): -0.313 ----- 0.426 2.319 ----- -1.058 RESID 106 (I): 2.152 -0.247 -2.308 0.450 1.478 0.164 RESID 107 (K): -5.014 -0.184 ----- 0.138 1.284 0.396 RESID 108 (P): ----- 0.154 -0.923 -0.410 1.861 ----- RESID 109 (G): 1.075 ----- -1.884 -0.815 ----- -0.343 RESID 110 (I): -10.136 0.249 0.402 0.305 0.682 -0.674 RESID 111 (I): -3.961 0.811 1.930 0.651 -0.958 0.320 RESID 112 (F): 3.161 -0.177 0.693 1.315 0.544 1.543 RESID 113 (A): ----- -0.188 ----- 0.884 1.437 1.138 RESID 114 (E): ----- -0.051 0.242 0.179 -0.508 0.255 RESID 115 (M): -1.582 0.150 0.230 -0.009 -0.910 0.213 RESID 116 (P): ----- 0.133 1.209 1.387 -0.711 ----- RESID 117 (H): ----- -0.043 0.718 -0.022 -1.346 0.146 RESID 118 (G): -0.016 ----- ----- -0.389 ----- -0.412 RESID 119 (R): -0.910 ----- ----- ----- ----- -0.114 RESID 120 (Q): ----- ----- ----- ----- -1.814 -0.029 RESID 121 (H): ----- 0.876 ----- 2.929 0.657 ----- RESID 122 (L): -1.466 0.011 ----- 0.777 -0.590 -0.338 RESID 123 (Q): 1.583 ----- ----- ----- 0.293 -0.309 RESID 124 (N): ----- -1.052 ----- ----- ----- ----- RESID 125 (L): ----- -0.721 0.448 0.108 -1.252 ----- RESID 126 (D): -2.882 0.086 0.422 -0.660 -0.525 -0.778 RESID 127 (D): ----- 0.195 ----- -0.432 -0.860 ----- RESID 128 (A): ----- -0.189 ----- -0.794 -0.275 ----- RESID 129 (V): 0.349 1.333 ----- 0.145 2.821 -0.140 RESID 130 (N): ----- -0.453 ----- ----- 0.154 -0.612 RESID 131 (G): ----- ----- -0.948 -0.229 ----- ----- RESID 132 (S): -0.814 -0.054 -0.118 -1.202 1.297 0.537 RESID 133 (A): -0.984 0.089 2.529 2.057 -1.417 -1.573 RESID 134 (W): 0.656 0.872 3.371 2.048 0.706 0.506 RESID 135 (T): 9.651 -0.117 -0.849 2.477 -1.655 0.505 RESID 136 (I): 3.389 -0.268 -0.027 0.151 1.291 1.316 RESID 137 (L): 2.224 -0.177 -2.228 -0.589 -3.057 0.448 RESID 138 (L): 2.006 0.397 -1.861 0.430 1.807 0.206 RESID 139 (L): -1.117 -0.374 -1.847 1.343 -0.280 0.443 RESID 140 (T): -1.464 0.256 0.575 -0.636 1.444 -0.404 RESID 141 (E): -0.237 0.070 1.898 -0.190 -1.118 0.636 RESID 142 (N): 1.063 -0.101 -0.311 1.220 -0.572 -0.054 RESID 143 (F): -3.731 -0.035 1.156 1.778 0.556 -0.132 RESID 144 (L): -1.475 0.079 -1.488 -0.715 1.091 -0.062 RESID 145 (R): -0.960 0.014 -1.269 -0.067 2.121 -0.118 RESID 146 (D): -5.432 0.401 -0.443 -1.411 1.853 0.527 RESID 147 (T): 5.183 0.268 0.074 1.833 0.227 -0.359 RESID 148 (W): -2.430 -0.717 -0.102 -0.605 0.056 -0.295 RESID 149 (C): -7.753 0.031 -2.109 -3.387 -1.047 -0.849 RESID 150 (N): -0.626 0.663 -1.626 -3.209 1.771 -0.060 RESID 151 (F): 5.274 -0.666 ----- 2.645 -0.826 0.012 RESID 152 (Q): -11.502 0.013 -1.396 -1.565 -0.881 -0.013 RESID 153 (F): 2.002 -0.086 -0.217 -0.365 -1.830 -0.709 RESID 154 (Y): -0.196 0.034 -0.487 2.937 -0.068 -0.086 RESID 155 (T): -1.517 -0.253 1.179 1.462 0.491 0.481 RESID 156 (S): 3.614 0.164 1.461 1.738 -0.429 0.888 RESID 157 (L): 2.903 -0.052 0.552 2.030 -0.046 0.465 RESID 158 (M): -0.543 0.485 1.711 -1.218 ----- 1.233 RESID 159 (N): 1.976 -0.220 1.460 1.454 -1.743 0.669 RESID 160 (S): 0.174 0.280 4.215 0.668 -0.461 1.007 RESID 161 (V): 7.399 -0.280 0.337 2.531 0.941 1.035 RESID 162 (N): -3.454 0.046 -0.972 0.316 0.063 0.785 RESID 163 (R): 0.413 0.366 0.296 0.957 0.939 -0.032 RESID 164 (Q): -3.271 0.524 -1.054 -2.443 1.282 1.113 RESID 165 (H): -0.800 -0.307 1.997 0.280 3.545 -0.841 RESID 166 (K): 4.915 -0.632 0.878 5.537 -0.962 0.259 RESID 167 (Y): -7.999 0.933 -2.929 -2.904 0.306 1.109 RESID 168 (N): 13.868 0.364 0.881 1.667 2.084 0.330 RESID 169 (S): 2.621 0.205 -0.025 1.011 0.267 -0.217 RESID 170 (V): -2.170 0.517 0.793 -0.970 -0.992 -0.017 RESID 171 (I): -3.059 -0.035 0.759 -0.610 1.049 -0.055 RESID 172 (P): ----- -0.038 -1.418 0.313 1.254 ----- RESID 173 (M): -3.279 0.563 -1.098 -1.324 1.214 0.809 RESID 174 (R): 4.192 0.128 0.103 -0.212 -0.638 -0.119 RESID 175 (P): ----- 0.277 -0.706 -0.375 0.778 ----- RESID 176 (L): -5.006 -0.774 -0.669 1.769 3.164 -0.063 RESID 177 (N): -8.211 0.177 -2.228 -1.853 1.102 -1.258 RESID 178 (N): 0.888 -0.654 ----- 2.424 -1.602 1.051 RESID 179 (P): ----- 0.051 1.675 0.193 -0.761 ----- RESID 180 (L): -1.599 -0.517 -0.980 0.848 -0.151 -0.464 RESID 181 (P): ----- -0.244 1.363 1.054 0.118 ----- RESID 182 (R): 6.623 -0.309 1.922 1.984 0.228 0.552 RESID 183 (E): -0.849 -0.100 -0.032 1.008 -0.752 1.091 RESID 184 (R): -0.754 -0.333 0.171 -0.076 -1.316 -0.075 RESID 185 (T): 0.489 -0.593 -0.343 2.475 -0.307 0.099 RESID 186 (P): ----- -0.281 ----- 1.421 0.916 ----- RESID 187 (F): 7.831 -0.377 2.930 2.241 0.912 0.626 RESID 188 (A): -3.314 -0.398 -1.081 1.100 -0.700 1.527 RESID 189 (L): -10.768 0.367 -1.663 -3.982 0.234 -0.497 RESID 190 (Q): 0.607 -0.068 -0.174 -0.331 -0.324 -1.070 RESID 191 (T): -0.529 -0.262 -0.663 -0.023 -1.217 -0.143 RESID 192 (I): -0.814 -0.009 -0.899 0.281 -0.728 -0.297 RESID 193 (N): -0.289 -0.157 -0.772 1.268 1.039 -0.272 RESID 194 (A): 1.224 0.468 1.391 -1.486 0.464 -0.130 RESID 195 (L): -0.814 0.083 0.103 -0.629 1.397 0.575 RESID 196 (E): 1.122 0.236 0.199 -1.273 -1.772 0.285 RESID 197 (E): 1.398 -1.834 -1.045 1.607 -0.163 -0.766 RESID 198 (E): -4.445 -0.381 0.096 -0.471 0.345 0.049 RESID 199 (S): -1.001 -0.267 2.646 0.692 -0.332 0.113 RESID 200 (R): ----- 0.038 0.870 1.061 -0.456 ----- RESID 201 (G): 0.461 ----- -0.011 0.477 ----- 0.309 RESID 202 (F): -1.365 -0.325 -1.626 1.801 -1.319 -0.522 RESID 203 (P): ----- -0.048 0.560 1.134 -0.275 ----- RESID 204 (T): -4.217 0.211 0.088 -2.003 0.305 -0.589 RESID 205 (Q): 2.105 0.184 0.157 -0.108 0.087 0.332 RESID 206 (V): 0.721 0.216 -0.393 1.842 1.166 0.479 RESID 207 (E): -2.377 0.003 0.870 0.424 0.053 -0.450 RESID 208 (R): -2.247 -0.010 -0.629 0.324 0.713 -0.116 RESID 209 (I): -0.623 0.177 1.198 -0.054 1.537 -0.153 RESID 210 (F): 0.104 -0.304 2.336 2.861 0.258 0.828 RESID 211 (Q): 1.284 -0.248 1.822 1.515 -1.079 0.065 RESID 212 (E): 3.347 0.268 0.501 -0.754 0.105 0.312 RESID 213 (S): -1.219 -0.044 0.812 0.027 -0.931 0.502 RESID 214 (V): 3.625 -0.162 0.497 1.976 0.068 -1.185 RESID 215 (Y): -1.769 -0.398 -0.514 2.093 -0.303 -0.607 RESID 216 (K): -2.271 -0.087 0.845 0.316 0.720 0.592 RESID 217 (T): 1.223 0.024 -0.084 0.823 0.398 -0.265 RESID 218 (Q): 1.857 0.421 -1.289 -0.637 ----- 0.901 RESID 219 (Q): 0.549 -1.485 -0.442 0.145 0.967 0.529 RESID 220 (T): 0.092 -0.394 -0.444 0.360 -0.094 -0.665 RESID 221 (I): 2.082 -0.206 2.478 0.802 0.122 -0.909 RESID 222 (W): 2.978 -0.946 0.447 1.565 -3.319 0.504 RESID 223 (K): 0.844 -0.819 0.753 0.414 0.405 0.535 RESID 224 (E): 0.338 -0.347 1.316 0.140 -0.328 -0.122 RESID 225 (T): -3.334 0.102 -0.099 -0.544 1.266 0.019 RESID 226 (R): 2.574 0.039 -0.491 -2.011 -0.216 0.054 RESID 227 (N): -2.261 -0.015 -0.829 -1.283 -0.877 0.360 RESID 228 (M): 2.144 0.328 -1.262 -2.417 0.591 0.340 RESID 229 (V): 0.418 0.097 -1.368 -2.526 0.711 0.326 RESID 230 (Q): 5.399 -0.069 ----- -0.057 1.321 0.706 RESID 231 (R): ----- -0.144 0.058 -0.357 ----- ----- RESID 232 (Q): 1.265 -0.157 1.708 0.373 -1.341 0.178 RESID 233 (F): 1.867 -0.151 1.898 0.434 -2.721 0.442 RESID 234 (I): 4.046 -0.288 -0.723 1.486 -1.834 0.410 DATA CS_STAT_INFO N RMS: 3.752 ppm Count: 140 Average Difference: -0.054 +/- 3.765 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 167 Average Difference: 0.040 +/- 0.513 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 147 Average Difference: -0.205 +/- 1.296 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 159 Average Difference: -0.383 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 153 Average Difference: -0.031 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 147 Average Difference: -0.145 +/- 0.608 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.708 -0.240 RESID 71 (P): C 176.962 176.962 177.681 -0.719 RESID 71 (P): CA 63.105 63.105 61.915 1.190 RESID 71 (P): CB 32.338 32.338 33.373 -1.035 RESID 72 (L): N 122.020 122.020 122.580 -0.560 RESID 72 (L): HA 4.351 4.351 4.165 0.186 RESID 72 (L): C 177.920 177.920 177.244 0.676 RESID 72 (L): CA 55.418 55.418 56.150 -0.732 RESID 72 (L): CB 42.186 42.186 41.978 0.208 RESID 72 (L): H 8.595 8.595 8.468 0.127 RESID 73 (G): N 110.197 110.197 106.489 3.708 RESID 73 (G): C 174.348 174.348 172.589 1.759 RESID 73 (G): CA 45.334 45.334 44.976 0.358 RESID 73 (G): H 8.542 8.542 7.835 0.707 RESID 74 (S): N 115.475 115.475 116.484 -1.009 RESID 74 (S): HA 4.450 4.450 4.624 -0.174 RESID 74 (S): C 174.565 174.565 173.676 0.889 RESID 74 (S): CA 58.570 58.570 57.228 1.342 RESID 74 (S): CB 63.898 63.898 64.841 -0.943 RESID 74 (S): H 8.229 8.229 8.042 0.187 RESID 75 (E): N 122.107 122.107 121.404 0.703 RESID 75 (E): HA 4.368 4.368 4.274 0.094 RESID 75 (E): C 176.281 176.281 175.008 1.273 RESID 75 (E): CA 56.552 56.552 57.296 -0.744 RESID 75 (E): CB 30.276 30.276 30.385 -0.109 RESID 75 (E): H 8.566 8.566 8.528 0.038 RESID 76 (E): N 122.031 122.031 122.158 -0.127 RESID 76 (E): HA 4.438 4.438 4.669 -0.231 RESID 76 (E): C 175.709 175.709 175.490 0.219 RESID 76 (E): CA 56.644 56.644 55.637 1.007 RESID 76 (E): CB 30.639 30.639 31.162 -0.523 RESID 76 (E): H 8.454 8.454 8.505 -0.051 RESID 77 (V): N 121.821 121.821 122.163 -0.342 RESID 77 (V): HA 4.201 4.201 4.489 -0.288 RESID 77 (V): C 173.726 173.726 173.968 -0.242 RESID 77 (V): CA 61.275 61.275 61.708 -0.433 RESID 77 (V): CB 34.463 34.463 33.995 0.468 RESID 77 (V): H 8.307 8.307 8.594 -0.287 RESID 78 (F): N 127.881 127.881 121.874 6.007 RESID 78 (F): HA 3.830 3.830 4.437 -0.607 RESID 78 (F): C 175.289 175.289 174.785 0.504 RESID 78 (F): CA 55.571 55.571 56.606 -1.035 RESID 78 (F): CB 38.141 38.141 38.985 -0.844 RESID 78 (F): H 8.450 8.450 8.357 0.093 RESID 79 (L): N 128.836 128.836 120.475 8.361 RESID 79 (L): HA 3.882 3.882 3.994 -0.112 RESID 79 (L): C 176.524 176.524 176.056 0.468 RESID 79 (L): CA 54.976 54.976 55.969 -0.993 RESID 79 (L): CB 42.313 42.313 42.855 -0.542 RESID 79 (L): H 7.563 7.563 7.478 0.085 RESID 80 (K): N 117.990 117.990 120.440 -2.450 RESID 80 (K): HA 4.242 4.242 4.184 0.058 RESID 80 (K): C 175.996 175.996 175.566 0.430 RESID 80 (K): CA 60.912 60.912 56.849 4.064 RESID 80 (K): CB 32.044 32.044 34.983 -2.939 RESID 80 (K): H 8.391 8.391 8.383 0.008 RESID 81 (F): N 106.529 106.529 116.752 -10.223 RESID 81 (F): HA 6.391 6.391 4.711 1.680 RESID 81 (F): C 172.583 172.583 172.598 -0.015 RESID 81 (F): CA 55.220 55.220 57.398 -2.178 RESID 81 (F): CB 42.967 42.967 40.654 2.313 RESID 81 (F): H 6.761 6.761 7.576 -0.815 RESID 82 (V): HA 4.995 4.995 4.592 0.403 RESID 82 (V): C 176.693 176.693 174.141 2.552 RESID 82 (V): CA 60.222 60.222 58.960 1.262 RESID 82 (V): CB 36.508 36.508 34.466 2.042 RESID 82 (V): H 7.792 7.792 7.874 -0.082 RESID 83 (I): N 124.817 124.817 123.931 0.886 RESID 83 (I): HA 4.943 4.943 4.357 0.586 RESID 83 (I): C 174.354 174.354 174.041 0.313 RESID 83 (I): CA 60.694 60.694 59.658 1.036 RESID 83 (I): CB 38.611 38.611 39.149 -0.538 RESID 83 (I): H 9.025 9.025 7.850 1.175 RESID 84 (L): N 132.312 132.312 128.004 4.308 RESID 84 (L): HA 4.667 4.667 3.993 0.674 RESID 84 (L): C 175.232 175.232 175.444 -0.212 RESID 84 (L): CA 55.291 55.291 55.642 -0.351 RESID 84 (L): CB 42.706 42.706 42.049 0.657 RESID 84 (L): H 10.066 10.066 8.683 1.383 RESID 85 (H): HA 5.573 5.573 4.575 0.998 RESID 85 (H): C 172.642 172.642 173.093 -0.451 RESID 85 (H): CA 51.307 51.307 53.765 -2.458 RESID 85 (H): CB 34.598 34.598 31.681 2.917 RESID 85 (H): H 8.988 8.988 7.670 1.318 RESID 86 (A): N 123.524 123.524 121.282 2.242 RESID 86 (A): HA 4.543 4.543 4.663 -0.120 RESID 86 (A): C 181.404 181.404 177.304 4.100 RESID 86 (A): CA 51.443 51.443 50.477 0.966 RESID 86 (A): CB 18.995 18.995 21.584 -2.589 RESID 86 (A): H 9.436 9.436 7.809 1.627 RESID 87 (E): N 129.719 129.719 119.263 10.456 RESID 87 (E): HA 4.001 4.001 4.036 -0.035 RESID 87 (E): C 179.956 179.956 176.942 3.014 RESID 87 (E): CA 61.029 61.029 59.243 1.786 RESID 87 (E): CB 29.373 29.373 29.584 -0.211 RESID 87 (E): H 9.922 9.922 8.952 0.970 RESID 88 (D): N 117.980 117.980 118.536 -0.556 RESID 88 (D): HA 4.695 4.695 4.571 0.124 RESID 88 (D): C 175.596 175.596 176.884 -1.288 RESID 88 (D): CA 56.427 56.427 55.921 0.506 RESID 88 (D): CB 40.671 40.671 41.041 -0.370 RESID 88 (D): H 9.212 9.212 8.325 0.887 RESID 89 (D): N 116.739 116.739 118.389 -1.650 RESID 89 (D): HA 5.377 5.377 4.958 0.419 RESID 89 (D): C 175.723 175.723 176.162 -0.439 RESID 89 (D): CA 53.345 53.345 53.671 -0.326 RESID 89 (D): CB 41.907 41.907 41.243 0.664 RESID 89 (D): H 7.794 7.794 7.805 -0.011 RESID 90 (T): N 118.331 118.331 114.616 3.715 RESID 90 (T): HA 3.307 3.307 3.390 -0.083 RESID 90 (T): C 174.378 174.378 175.425 -1.047 RESID 90 (T): CA 68.635 68.635 65.762 2.873 RESID 90 (T): CB 69.205 69.205 69.010 0.195 RESID 90 (T): H 7.605 7.605 7.904 -0.299 RESID 91 (D): N 119.419 119.419 119.761 -0.342 RESID 91 (D): HA 4.367 4.367 4.462 -0.095 RESID 91 (D): C 178.972 178.972 177.792 1.180 RESID 91 (D): CA 58.174 58.174 57.176 0.998 RESID 91 (D): CB 39.565 39.565 40.629 -1.064 RESID 91 (D): H 8.708 8.708 8.310 0.398 RESID 92 (E): N 124.598 124.598 121.300 3.298 RESID 92 (E): HA 4.626 4.626 4.142 0.484 RESID 92 (E): C 177.696 177.696 178.163 -0.467 RESID 92 (E): CA 57.870 57.870 58.875 -1.005 RESID 92 (E): CB 29.396 29.396 29.325 0.071 RESID 92 (E): H 7.833 7.833 7.891 -0.058 RESID 93 (A): N 121.509 121.509 121.630 -0.121 RESID 93 (A): HA 3.799 3.799 4.162 -0.363 RESID 93 (A): C 178.965 178.965 179.435 -0.470 RESID 93 (A): CA 55.630 55.630 54.914 0.716 RESID 93 (A): CB 17.944 17.944 18.513 -0.569 RESID 93 (A): H 8.407 8.407 7.962 0.445 RESID 94 (L): N 119.066 119.066 119.560 -0.494 RESID 94 (L): HA 4.017 4.017 4.251 -0.234 RESID 94 (L): C 178.508 178.508 178.083 0.425 RESID 94 (L): CA 57.768 57.768 57.302 0.466 RESID 94 (L): CB 42.130 42.130 41.290 0.840 RESID 94 (L): H 8.436 8.436 7.446 0.990 RESID 95 (R): N 120.555 120.555 119.910 0.645 RESID 95 (R): HA 3.992 3.992 4.004 -0.012 RESID 95 (R): C 180.277 180.277 178.713 1.564 RESID 95 (R): CA 60.067 60.067 58.541 1.526 RESID 95 (R): CB 29.175 29.175 29.317 -0.142 RESID 95 (R): H 7.856 7.856 8.293 -0.437 RESID 96 (V): N 120.718 120.718 118.882 1.836 RESID 96 (V): HA 3.524 3.524 3.912 -0.388 RESID 96 (V): C 176.850 176.850 176.820 0.030 RESID 96 (V): CA 66.850 66.850 66.080 0.770 RESID 96 (V): CB 31.434 31.434 32.307 -0.873 RESID 96 (V): H 8.248 8.248 7.930 0.318 RESID 97 (Q): N 121.635 121.635 119.653 1.982 RESID 97 (Q): HA 3.792 3.792 4.100 -0.308 RESID 97 (Q): C 177.862 177.862 178.587 -0.725 RESID 97 (Q): CA 60.233 60.233 59.077 1.157 RESID 97 (Q): CB 27.897 27.897 27.970 -0.073 RESID 97 (Q): H 8.973 8.973 8.124 0.849 RESID 98 (N): N 116.684 116.684 117.721 -1.037 RESID 98 (N): HA 4.526 4.526 4.630 -0.104 RESID 98 (N): C 176.429 176.429 176.907 -0.478 RESID 98 (N): CA 56.129 56.129 55.510 0.619 RESID 98 (N): CB 37.819 37.819 38.773 -0.954 RESID 98 (N): H 8.465 8.465 8.178 0.287 RESID 99 (L): N 122.785 122.785 119.532 3.253 RESID 99 (L): HA 4.342 4.342 4.375 -0.033 RESID 99 (L): C 179.296 179.296 178.251 1.045 RESID 99 (L): CA 58.282 58.282 56.880 1.402 RESID 99 (L): CB 43.059 43.059 42.380 0.679 RESID 99 (L): H 8.140 8.140 8.030 0.110 RESID 100 (L): N 117.443 117.443 120.506 -3.063 RESID 100 (L): HA 4.004 4.004 4.266 -0.262 RESID 100 (L): C 179.062 179.062 178.391 0.671 RESID 100 (L): CA 58.304 58.304 57.803 0.501 RESID 100 (L): CB 41.189 41.189 42.046 -0.857 RESID 100 (L): H 8.371 8.371 8.693 -0.322 RESID 101 (Q): N 114.953 114.953 115.843 -0.890 RESID 101 (Q): HA 4.187 4.187 4.268 -0.081 RESID 101 (Q): C 177.814 177.814 175.372 2.442 RESID 101 (Q): CA 59.512 59.512 56.401 3.111 RESID 101 (Q): CB 29.994 29.994 27.306 2.688 RESID 101 (Q): H 8.531 8.531 7.846 0.685 RESID 102 (D): N 117.937 117.937 120.086 -2.149 RESID 102 (D): HA 4.532 4.532 4.574 -0.042 RESID 102 (D): C 177.576 177.576 175.881 1.695 RESID 102 (D): CA 56.543 56.543 55.296 1.247 RESID 102 (D): CB 40.049 40.049 41.287 -1.238 RESID 102 (D): H 9.018 9.018 8.086 0.932 RESID 103 (D): N 118.802 118.802 119.737 -0.935 RESID 103 (D): HA 4.538 4.538 4.157 0.381 RESID 103 (D): C 178.115 178.115 177.350 0.765 RESID 103 (D): CA 56.612 56.612 56.417 0.195 RESID 103 (D): CB 39.856 39.856 40.572 -0.716 RESID 103 (D): H 7.950 7.950 8.193 -0.243 RESID 104 (F): N 112.778 112.778 116.147 -3.369 RESID 104 (F): HA 4.625 4.625 4.660 -0.035 RESID 104 (F): C 176.336 176.336 176.653 -0.317 RESID 104 (F): CA 58.303 58.303 58.243 0.060 RESID 104 (F): CB 40.282 40.282 40.538 -0.256 RESID 104 (F): H 7.181 7.181 7.294 -0.113 RESID 105 (G): N 108.053 108.053 108.131 -0.078 RESID 105 (G): C 174.593 174.593 174.093 0.500 RESID 105 (G): CA 47.237 47.237 44.930 2.307 RESID 105 (G): H 6.783 6.783 7.955 -1.172 RESID 106 (I): N 124.005 124.005 123.899 0.106 RESID 106 (I): HA 3.837 3.837 4.027 -0.191 RESID 106 (I): C 172.315 172.315 174.795 -2.480 RESID 106 (I): CA 60.252 60.252 60.615 -0.363 RESID 106 (I): CB 36.494 36.494 35.394 1.100 RESID 106 (I): H 8.682 8.682 8.367 0.315 RESID 107 (K): N 121.927 121.927 125.050 -3.123 RESID 107 (K): HA 4.697 4.697 4.945 -0.248 RESID 107 (K): CA 53.101 53.101 52.621 0.480 RESID 107 (K): CB 35.257 35.257 33.035 2.222 RESID 107 (K): H 8.084 8.084 7.805 0.279 RESID 108 (P): HA 4.699 4.699 4.496 0.203 RESID 108 (P): C 174.803 174.803 176.203 -1.400 RESID 108 (P): CA 62.155 62.155 62.613 -0.458 RESID 108 (P): CB 34.658 34.658 32.411 2.247 RESID 109 (G): N 109.491 109.491 107.388 2.103 RESID 109 (G): C 171.469 171.469 172.926 -1.457 RESID 109 (G): CA 43.517 43.517 44.171 -0.654 RESID 109 (G): H 7.983 7.983 8.339 -0.356 RESID 110 (I): N 113.678 113.678 124.123 -10.445 RESID 110 (I): HA 4.804 4.804 4.477 0.327 RESID 110 (I): C 174.798 174.798 173.697 1.101 RESID 110 (I): CA 59.955 59.955 59.819 0.136 RESID 110 (I): CB 43.231 43.231 41.701 1.530 RESID 110 (I): H 7.176 7.176 8.286 -1.110 RESID 111 (I): N 115.809 115.809 122.309 -6.500 RESID 111 (I): HA 5.144 5.144 4.364 0.780 RESID 111 (I): C 177.098 177.098 175.502 1.596 RESID 111 (I): CA 60.036 60.036 60.334 -0.298 RESID 111 (I): CB 38.631 38.631 39.461 -0.830 RESID 111 (I): H 8.371 8.371 8.126 0.245 RESID 112 (F): N 123.974 123.974 119.304 4.670 RESID 112 (F): HA 4.223 4.223 4.250 -0.027 RESID 112 (F): C 177.023 177.023 175.574 1.449 RESID 112 (F): CA 61.757 61.757 59.785 1.972 RESID 112 (F): CB 40.379 40.379 39.692 0.687 RESID 112 (F): H 9.410 9.410 8.066 1.344 RESID 113 (A): HA 4.164 4.164 4.221 -0.057 RESID 113 (A): CA 54.431 54.431 53.870 0.561 RESID 113 (A): CB 19.709 19.709 19.121 0.588 RESID 113 (A): H 9.707 9.707 7.466 2.241 RESID 114 (E): HA 4.380 4.380 4.323 0.057 RESID 114 (E): C 176.521 176.521 176.522 -0.001 RESID 114 (E): CA 55.915 55.915 56.001 -0.086 RESID 114 (E): CB 30.180 30.180 29.770 0.410 RESID 114 (E): H 7.804 7.804 8.027 -0.223 RESID 115 (M): N 121.325 121.325 123.053 -1.728 RESID 115 (M): HA 4.303 4.303 4.335 -0.032 RESID 115 (M): C 173.968 173.968 174.095 -0.127 RESID 115 (M): CA 55.062 55.062 53.642 1.420 RESID 115 (M): CB 31.976 31.976 32.706 -0.730 RESID 115 (M): H 7.514 7.514 7.485 0.029 RESID 116 (P): HA 4.292 4.292 4.327 -0.035 RESID 116 (P): C 176.829 176.829 175.484 1.345 RESID 116 (P): CA 63.807 63.807 62.931 0.876 RESID 116 (P): CB 31.459 31.459 30.402 1.057 RESID 117 (H): HA 4.680 4.680 4.819 -0.139 RESID 117 (H): C 175.685 175.685 174.539 1.146 RESID 117 (H): CA 55.391 55.391 54.225 1.166 RESID 117 (H): CB 29.986 29.986 31.519 -1.533 RESID 117 (H): H 8.366 8.366 7.470 0.896 RESID 118 (G): N 108.899 108.899 108.334 0.565 RESID 118 (G): CA 45.325 45.325 44.290 1.035 RESID 118 (G): H 8.450 8.450 8.661 -0.211 RESID 119 (R): N 118.493 118.493 120.101 -1.608 RESID 119 (R): H 8.340 8.340 8.358 -0.018 RESID 120 (Q): CB 29.683 29.683 28.479 1.204 RESID 120 (Q): H 7.925 7.925 8.200 -0.275 RESID 121 (H): HA 4.523 4.523 4.300 0.223 RESID 121 (H): CA 56.604 56.604 53.660 2.944 RESID 121 (H): CB 30.351 30.351 28.912 1.439 RESID 122 (L): N 121.248 121.248 117.860 3.388 RESID 122 (L): HA 4.217 4.217 3.922 0.295 RESID 122 (L): CA 55.093 55.093 54.804 0.289 RESID 122 (L): CB 41.911 41.911 39.568 2.343 RESID 122 (L): H 7.991 7.991 7.914 0.077 RESID 123 (Q): N 120.331 120.331 117.453 2.878 RESID 123 (Q): CB 29.674 29.674 29.302 0.372 RESID 123 (Q): H 8.324 8.324 8.271 0.053 RESID 124 (N): HA 3.904 3.904 4.905 -1.001 RESID 125 (L): HA 3.585 3.585 4.144 -0.559 RESID 125 (L): C 178.480 178.480 177.438 1.042 RESID 125 (L): CA 57.197 57.197 56.988 0.209 RESID 125 (L): CB 40.425 40.425 40.642 -0.217 RESID 126 (D): N 118.356 118.356 117.758 0.598 RESID 126 (D): HA 4.423 4.423 4.358 0.065 RESID 126 (D): C 179.291 179.291 177.565 1.726 RESID 126 (D): CA 57.729 57.729 56.662 1.067 RESID 126 (D): CB 40.101 40.101 39.995 0.106 RESID 126 (D): H 7.786 7.786 8.341 -0.555 RESID 127 (D): HA 4.535 4.535 4.391 0.144 RESID 127 (D): CA 56.882 56.882 57.364 -0.482 RESID 127 (D): CB 39.678 39.678 41.034 -1.356 RESID 128 (A): HA 3.996 3.996 4.255 -0.259 RESID 128 (A): CA 54.072 54.072 54.323 -0.251 RESID 128 (A): CB 18.621 18.621 18.674 -0.053 RESID 129 (V): N 113.952 113.952 114.118 -0.166 RESID 129 (V): HA 5.338 5.338 4.039 1.299 RESID 129 (V): CA 62.445 62.445 62.662 -0.217 RESID 129 (V): CB 33.008 33.008 30.686 2.322 RESID 129 (V): H 7.791 7.791 7.534 0.257 RESID 130 (N): HA 4.230 4.230 5.031 -0.801 RESID 130 (N): CB 41.594 41.594 41.336 0.258 RESID 130 (N): H 7.120 7.120 8.165 -1.045 RESID 131 (G): C 172.482 172.482 173.826 -1.344 RESID 131 (G): CA 45.545 45.545 46.322 -0.777 RESID 132 (S): N 111.392 111.392 114.246 -2.854 RESID 132 (S): HA 4.401 4.401 4.512 -0.111 RESID 132 (S): C 172.693 172.693 172.670 0.023 RESID 132 (S): CA 55.450 55.450 57.762 -2.312 RESID 132 (S): CB 66.854 66.854 66.239 0.615 RESID 132 (S): H 7.189 7.189 7.564 -0.375 RESID 133 (A): N 121.359 121.359 121.340 0.019 RESID 133 (A): HA 4.435 4.435 4.353 0.082 RESID 133 (A): C 177.717 177.717 174.527 3.190 RESID 133 (A): CA 53.160 53.160 51.532 1.628 RESID 133 (A): CB 18.578 18.578 20.532 -1.954 RESID 133 (A): H 6.930 6.930 8.501 -1.571 RESID 134 (W): N 114.958 114.958 113.823 1.135 RESID 134 (W): HA 5.855 5.855 5.231 0.624 RESID 134 (W): C 177.146 177.146 174.472 2.674 RESID 134 (W): CA 58.416 58.416 56.028 2.388 RESID 134 (W): CB 32.868 32.868 33.611 -0.743 RESID 134 (W): H 7.872 7.872 7.395 0.477 RESID 135 (T): N 121.820 121.820 110.863 10.957 RESID 135 (T): HA 5.278 5.278 5.123 0.155 RESID 135 (T): C 173.684 173.684 174.086 -0.402 RESID 135 (T): CA 62.154 62.154 58.965 3.189 RESID 135 (T): CB 69.761 69.761 71.947 -2.186 RESID 135 (T): H 8.979 8.979 8.733 0.246 RESID 136 (I): N 128.878 128.878 123.887 4.991 RESID 136 (I): HA 4.946 4.946 4.838 0.108 RESID 136 (I): C 175.262 175.262 175.448 -0.186 RESID 136 (I): CA 59.626 59.626 59.119 0.507 RESID 136 (I): CB 39.775 39.775 36.696 3.079 RESID 136 (I): H 9.521 9.521 8.422 1.099 RESID 137 (L): N 126.554 126.554 129.100 -2.546 RESID 137 (L): HA 4.786 4.786 4.425 0.361 RESID 137 (L): C 173.786 173.786 175.831 -2.045 RESID 137 (L): CA 52.498 52.498 54.032 -1.534 RESID 137 (L): CB 41.216 41.216 40.513 0.703 RESID 137 (L): H 8.539 8.539 8.784 -0.245 RESID 138 (L): N 126.236 126.236 125.726 0.510 RESID 138 (L): HA 4.312 4.312 4.045 0.267 RESID 138 (L): C 173.751 173.751 175.942 -2.191 RESID 138 (L): CA 54.761 54.761 54.355 0.406 RESID 138 (L): CB 41.669 41.669 40.672 0.997 RESID 138 (L): H 7.954 7.954 7.832 0.122 RESID 139 (L): N 126.937 126.937 128.388 -1.451 RESID 139 (L): HA 3.632 3.632 4.400 -0.768 RESID 139 (L): C 173.927 173.927 176.661 -2.734 RESID 139 (L): CA 56.748 56.748 54.977 1.771 RESID 139 (L): CB 40.962 40.962 41.641 -0.679 RESID 139 (L): H 8.737 8.737 8.222 0.515 RESID 140 (T): N 116.658 116.658 117.643 -0.985 RESID 140 (T): HA 4.846 4.846 4.544 0.302 RESID 140 (T): C 175.516 175.516 174.244 1.272 RESID 140 (T): CA 59.850 59.850 60.840 -0.990 RESID 140 (T): CB 73.512 73.512 71.994 1.518 RESID 140 (T): H 7.223 7.223 8.040 -0.817 RESID 141 (E): N 120.916 120.916 119.947 0.969 RESID 141 (E): HA 4.151 4.151 4.191 -0.040 RESID 141 (E): C 179.685 179.685 177.851 1.834 RESID 141 (E): CA 60.026 60.026 60.268 -0.242 RESID 141 (E): CB 28.761 28.761 30.103 -1.342 RESID 141 (E): H 9.694 9.694 9.086 0.608 RESID 142 (N): N 118.393 118.393 117.128 1.265 RESID 142 (N): HA 4.463 4.463 4.589 -0.126 RESID 142 (N): C 176.654 176.654 176.481 0.173 RESID 142 (N): CA 56.306 56.306 55.336 0.970 RESID 142 (N): CB 37.416 37.416 38.090 -0.674 RESID 142 (N): H 8.390 8.390 8.561 -0.171 RESID 143 (F): N 116.911 116.911 121.915 -5.004 RESID 143 (F): HA 4.300 4.300 4.254 0.046 RESID 143 (F): C 177.764 177.764 177.118 0.646 RESID 143 (F): CA 61.410 61.410 60.803 0.607 RESID 143 (F): CB 39.996 39.996 39.106 0.890 RESID 143 (F): H 7.857 7.857 8.333 -0.476 RESID 144 (L): N 120.359 120.359 120.368 -0.009 RESID 144 (L): HA 4.113 4.113 3.977 0.136 RESID 144 (L): C 177.076 177.076 178.668 -1.592 RESID 144 (L): CA 57.663 57.663 58.138 -0.475 RESID 144 (L): CB 42.413 42.413 41.168 1.245 RESID 144 (L): H 8.054 8.054 7.603 0.451 RESID 145 (R): N 116.602 116.602 118.430 -1.828 RESID 145 (R): HA 4.091 4.091 3.983 0.108 RESID 145 (R): C 177.311 177.311 179.106 -1.795 RESID 145 (R): CA 58.679 58.679 58.709 -0.030 RESID 145 (R): CB 31.253 31.253 29.232 2.021 RESID 145 (R): H 7.801 7.801 7.992 -0.192 RESID 146 (D): N 113.741 113.741 119.737 -5.996 RESID 146 (D): HA 4.869 4.869 4.536 0.333 RESID 146 (D): C 177.071 177.071 179.010 -1.939 RESID 146 (D): CA 55.630 55.630 56.968 -1.338 RESID 146 (D): CB 42.599 42.599 40.568 2.031 RESID 146 (D): H 8.356 8.356 7.967 0.389 RESID 147 (T): N 116.904 116.904 114.584 2.320 RESID 147 (T): HA 4.337 4.337 3.810 0.527 RESID 147 (T): C 176.428 176.428 176.753 -0.325 RESID 147 (T): CA 65.465 65.465 66.482 -1.017 RESID 147 (T): CB 68.835 68.835 68.443 0.392 RESID 147 (T): H 7.740 7.740 8.104 -0.364 RESID 148 (W): N 120.338 120.338 122.444 -2.106 RESID 148 (W): HA 3.825 3.825 4.105 -0.280 RESID 148 (W): C 176.661 176.661 178.066 -1.405 RESID 148 (W): CA 58.972 58.972 59.445 -0.473 RESID 148 (W): CB 30.748 30.748 29.178 1.570 RESID 148 (W): H 8.245 8.245 8.728 -0.483 RESID 149 (C): N 111.177 111.177 117.814 -6.637 RESID 149 (C): HA 4.127 4.127 4.048 0.079 RESID 149 (C): C 174.065 174.065 176.703 -2.638 RESID 149 (C): CA 58.482 58.482 63.363 -4.881 RESID 149 (C): CB 26.987 26.987 27.576 -0.589 RESID 149 (C): H 7.045 7.045 8.386 -1.341 RESID 150 (N): N 118.034 118.034 119.136 -1.102 RESID 150 (N): HA 5.218 5.218 4.594 0.624 RESID 150 (N): C 175.839 175.839 177.880 -2.041 RESID 150 (N): CA 53.355 53.355 55.804 -2.449 RESID 150 (N): CB 40.393 40.393 37.563 2.830 RESID 150 (N): H 7.589 7.589 8.536 -0.947 RESID 151 (F): N 122.427 122.427 119.153 3.274 RESID 151 (F): HA 3.886 3.886 4.466 -0.580 RESID 151 (F): CA 61.683 61.683 61.247 0.436 RESID 151 (F): CB 37.439 37.439 38.307 -0.868 RESID 151 (F): H 7.857 7.857 8.530 -0.673 RESID 152 (Q): N 109.068 109.068 117.614 -8.546 RESID 152 (Q): HA 3.904 3.904 4.145 -0.241 RESID 152 (Q): C 175.732 175.732 177.023 -1.291 RESID 152 (Q): CA 57.067 57.067 57.829 -0.762 RESID 152 (Q): CB 27.431 27.431 29.364 -1.933 RESID 152 (Q): H 7.641 7.641 7.481 0.160 RESID 153 (F): N 117.576 117.576 119.095 -1.519 RESID 153 (F): HA 4.410 4.410 4.746 -0.336 RESID 153 (F): C 174.659 174.659 174.077 0.582 RESID 153 (F): CA 57.631 57.631 57.045 0.586 RESID 153 (F): CB 38.362 38.362 40.330 -1.968 RESID 153 (F): H 6.917 6.917 7.609 -0.692 RESID 154 (Y): N 120.952 120.952 120.052 0.900 RESID 154 (Y): HA 4.734 4.734 4.492 0.242 RESID 154 (Y): C 175.226 175.226 174.015 1.211 RESID 154 (Y): CA 58.430 58.430 57.588 0.842 RESID 154 (Y): CB 38.287 38.287 39.762 -1.475 RESID 154 (Y): H 7.742 7.742 7.706 0.036 RESID 155 (T): N 119.999 119.999 120.668 -0.669 RESID 155 (T): HA 3.791 3.791 4.130 -0.339 RESID 155 (T): C 176.811 176.811 175.536 1.275 RESID 155 (T): CA 66.374 66.374 62.344 4.030 RESID 155 (T): CB 69.285 69.285 68.779 0.506 RESID 155 (T): H 8.908 8.908 8.054 0.854 RESID 156 (S): N 119.594 119.594 116.430 3.164 RESID 156 (S): HA 4.382 4.382 4.012 0.370 RESID 156 (S): C 176.859 176.859 175.780 1.079 RESID 156 (S): CA 62.313 62.313 60.084 2.229 RESID 156 (S): CB 62.501 62.501 62.382 0.119 RESID 156 (S): H 9.186 9.186 7.528 1.658 RESID 157 (L): N 122.924 122.924 122.252 0.672 RESID 157 (L): HA 3.933 3.933 4.028 -0.095 RESID 157 (L): C 178.537 178.537 178.276 0.261 RESID 157 (L): CA 58.194 58.194 57.276 0.918 RESID 157 (L): CB 41.231 41.231 40.929 0.302 RESID 157 (L): H 7.734 7.734 7.042 0.692 RESID 158 (M): N 116.451 116.451 116.850 -0.399 RESID 158 (M): HA 4.510 4.510 4.049 0.461 RESID 158 (M): C 179.292 179.292 178.569 0.723 RESID 158 (M): CA 56.193 56.193 58.341 -2.148 RESID 158 (M): H 8.366 8.366 7.192 1.174 RESID 159 (N): N 118.316 118.316 115.928 2.388 RESID 159 (N): HA 4.569 4.569 4.454 0.115 RESID 159 (N): C 177.766 177.766 177.247 0.519 RESID 159 (N): CA 56.009 56.009 55.987 0.022 RESID 159 (N): CB 36.843 36.843 38.544 -1.701 RESID 159 (N): H 8.534 8.534 7.626 0.908 RESID 160 (S): N 115.660 115.660 116.391 -0.731 RESID 160 (S): HA 4.580 4.580 4.249 0.331 RESID 160 (S): C 180.435 180.435 177.007 3.428 RESID 160 (S): CA 61.615 61.615 61.227 0.388 RESID 160 (S): CB 62.656 62.656 62.848 -0.192 RESID 160 (S): H 8.154 8.154 7.397 0.757 RESID 161 (V): N 125.026 125.026 121.852 3.174 RESID 161 (V): HA 3.579 3.579 3.864 -0.285 RESID 161 (V): C 176.113 176.113 176.431 -0.318 RESID 161 (V): CA 67.327 67.327 65.193 2.134 RESID 161 (V): CB 31.640 31.640 31.148 0.491 RESID 161 (V): H 8.861 8.861 8.425 0.436 RESID 162 (N): N 114.341 114.341 114.973 -0.632 RESID 162 (N): HA 4.817 4.817 4.703 0.114 RESID 162 (N): C 174.019 174.019 175.165 -1.146 RESID 162 (N): CA 53.401 53.401 53.439 -0.038 RESID 162 (N): CB 38.448 38.448 39.098 -0.650 RESID 162 (N): H 8.116 8.116 7.617 0.499 RESID 163 (R): N 115.305 115.305 114.245 1.060 RESID 163 (R): HA 4.288 4.288 3.965 0.323 RESID 163 (R): C 176.343 176.343 176.362 -0.019 RESID 163 (R): CA 57.698 57.698 57.118 0.580 RESID 163 (R): CB 27.739 27.739 26.887 0.852 RESID 163 (R): H 8.291 8.291 8.125 0.166 RESID 164 (Q): N 114.381 114.381 116.611 -2.230 RESID 164 (Q): HA 4.614 4.614 4.084 0.530 RESID 164 (Q): C 175.660 175.660 176.938 -1.278 RESID 164 (Q): CA 54.464 54.464 56.658 -2.194 RESID 164 (Q): CB 30.278 30.278 29.117 1.161 RESID 164 (Q): H 8.823 8.823 7.998 0.825 RESID 165 (H): N 123.565 123.565 115.415 8.150 RESID 165 (H): HA 4.237 4.237 4.524 -0.287 RESID 165 (H): C 176.474 176.474 174.247 2.227 RESID 165 (H): CA 57.096 57.096 55.927 1.169 RESID 165 (H): CB 31.549 31.549 27.764 3.785 RESID 165 (H): H 8.008 8.008 8.176 -0.168 RESID 166 (K): N 126.909 126.909 122.005 4.904 RESID 166 (K): HA 4.000 4.000 4.456 -0.456 RESID 166 (K): C 177.153 177.153 175.736 1.417 RESID 166 (K): CA 59.046 59.046 53.906 5.141 RESID 166 (K): CB 33.665 33.665 34.541 -0.876 RESID 166 (K): H 8.320 8.320 8.118 0.202 RESID 167 (Y): N 113.200 113.200 117.917 -4.717 RESID 167 (Y): HA 5.097 5.097 4.411 0.686 RESID 167 (Y): C 172.019 172.019 174.299 -2.280 RESID 167 (Y): CA 57.352 57.352 58.210 -0.858 RESID 167 (Y): CB 39.241 39.241 38.456 0.785 RESID 167 (Y): H 9.807 9.807 8.508 1.299 RESID 168 (N): N 125.160 125.160 116.323 8.837 RESID 168 (N): HA 5.260 5.260 5.251 0.009 RESID 168 (N): C 174.604 174.604 174.230 0.374 RESID 168 (N): CA 52.756 52.756 50.725 2.031 RESID 168 (N): CB 43.056 43.056 40.303 2.753 RESID 168 (N): H 7.910 7.910 7.374 0.536 RESID 169 (S): N 117.630 117.630 114.896 2.734 RESID 169 (S): HA 4.913 4.913 4.740 0.173 RESID 169 (S): C 173.136 173.136 172.940 0.196 RESID 169 (S): CA 57.629 57.629 57.105 0.524 RESID 169 (S): CB 65.921 65.921 66.731 -0.810 RESID 169 (S): H 7.778 7.778 8.445 -0.667 RESID 170 (V): N 120.328 120.328 118.595 1.733 RESID 170 (V): HA 5.092 5.092 4.983 0.109 RESID 170 (V): C 175.461 175.461 173.769 1.692 RESID 170 (V): CA 60.171 60.171 60.156 0.015 RESID 170 (V): CB 33.668 33.668 35.369 -1.701 RESID 170 (V): H 8.203 8.203 8.276 -0.073 RESID 171 (I): N 123.237 123.237 120.826 2.411 RESID 171 (I): HA 4.711 4.711 4.755 -0.044 RESID 171 (I): C 174.028 174.028 173.746 0.282 RESID 171 (I): CA 56.099 56.099 57.392 -1.293 RESID 171 (I): CB 40.482 40.482 40.850 -0.368 RESID 171 (I): H 9.012 9.012 8.972 0.040 RESID 172 (P): HA 4.595 4.595 4.790 -0.195 RESID 172 (P): C 174.587 174.587 175.804 -1.217 RESID 172 (P): CA 62.498 62.498 62.211 0.287 RESID 172 (P): CB 32.485 32.485 30.975 1.510 RESID 173 (M): N 123.316 123.316 125.520 -2.204 RESID 173 (M): HA 5.487 5.487 5.005 0.482 RESID 173 (M): C 173.766 173.766 174.931 -1.165 RESID 173 (M): CA 53.912 53.912 54.788 -0.876 RESID 173 (M): CB 36.600 36.600 36.102 0.498 RESID 173 (M): H 9.082 9.082 8.088 0.994 RESID 174 (R): N 127.500 127.500 123.090 4.410 RESID 174 (R): HA 5.000 5.000 4.927 0.073 RESID 174 (R): C 173.940 173.940 173.832 0.108 RESID 174 (R): CA 52.954 52.954 53.078 -0.124 RESID 174 (R): CB 30.546 30.546 31.534 -0.988 RESID 174 (R): H 8.822 8.822 8.108 0.714 RESID 175 (P): HA 4.744 4.744 4.552 0.192 RESID 175 (P): C 175.505 175.505 176.933 -1.428 RESID 175 (P): CA 61.837 61.837 62.060 -0.223 RESID 175 (P): CB 33.332 33.332 32.652 0.680 RESID 176 (L): N 115.861 115.861 121.475 -5.614 RESID 176 (L): HA 3.674 3.674 4.261 -0.587 RESID 176 (L): C 177.418 177.418 178.442 -1.024 RESID 176 (L): CA 57.282 57.282 56.654 0.628 RESID 176 (L): CB 43.799 43.799 41.608 2.191 RESID 176 (L): H 8.092 8.092 8.244 -0.152 RESID 177 (N): N 110.979 110.979 117.235 -6.256 RESID 177 (N): HA 4.731 4.731 4.493 0.238 RESID 177 (N): C 173.079 173.079 174.863 -1.784 RESID 177 (N): CA 52.423 52.423 54.601 -2.178 RESID 177 (N): CB 39.418 39.418 38.478 0.940 RESID 177 (N): H 7.181 7.181 8.491 -1.310 RESID 178 (N): N 117.997 117.997 117.598 0.399 RESID 178 (N): HA 4.367 4.367 5.037 -0.670 RESID 178 (N): CA 53.426 53.426 51.006 2.420 RESID 178 (N): CB 38.787 38.787 40.111 -1.324 RESID 178 (N): H 9.052 9.052 8.089 0.963 RESID 179 (P): HA 4.430 4.430 4.387 0.043 RESID 179 (P): C 177.073 177.073 175.591 1.482 RESID 179 (P): CA 62.810 62.810 62.682 0.128 RESID 179 (P): CB 31.286 31.286 32.254 -0.968 RESID 180 (L): N 123.894 123.894 126.798 -2.904 RESID 180 (L): HA 4.309 4.309 4.772 -0.463 RESID 180 (L): C 174.352 174.352 174.888 -0.536 RESID 180 (L): CA 51.976 51.976 51.391 0.585 RESID 180 (L): CB 43.561 43.561 44.038 -0.477 RESID 180 (L): H 7.873 7.873 8.263 -0.390 RESID 181 (P): HA 4.406 4.406 4.688 -0.282 RESID 181 (P): C 178.584 178.584 177.377 1.207 RESID 181 (P): CA 63.248 63.248 62.065 1.183 RESID 181 (P): CB 32.570 32.570 32.525 0.045 RESID 182 (R): N 126.222 126.222 120.810 5.412 RESID 182 (R): HA 3.709 3.709 3.942 -0.233 RESID 182 (R): C 179.685 179.685 177.178 2.507 RESID 182 (R): CA 60.639 60.639 59.147 1.492 RESID 182 (R): CB 29.946 29.946 29.401 0.545 RESID 182 (R): H 9.236 9.236 8.604 0.632 RESID 183 (E): N 117.101 117.101 116.892 0.209 RESID 183 (E): HA 4.152 4.152 4.065 0.087 RESID 183 (E): C 176.838 176.838 177.274 -0.436 RESID 183 (E): CA 58.799 58.799 58.594 0.204 RESID 183 (E): CB 28.263 28.263 28.954 -0.691 RESID 183 (E): H 9.859 9.859 8.550 1.309 RESID 184 (R): N 117.188 117.188 117.687 -0.499 RESID 184 (R): HA 4.338 4.338 4.358 -0.020 RESID 184 (R): C 175.299 175.299 176.144 -0.845 RESID 184 (R): CA 55.164 55.164 55.829 -0.665 RESID 184 (R): CB 30.712 30.712 30.798 -0.086 RESID 184 (R): H 7.453 7.453 7.781 -0.328 RESID 185 (T): N 118.284 118.284 116.449 1.835 RESID 185 (T): HA 3.847 3.847 4.254 -0.407 RESID 185 (T): C 172.217 172.217 173.020 -0.803 RESID 185 (T): CA 62.037 62.037 60.641 1.396 RESID 185 (T): CB 69.518 69.518 69.027 0.491 RESID 185 (T): H 7.395 7.395 7.106 0.289 RESID 186 (P): HA 4.127 4.127 4.258 -0.131 RESID 186 (P): CA 62.876 62.876 61.545 1.331 RESID 186 (P): CB 32.646 32.646 31.830 0.816 RESID 187 (F): N 125.626 125.626 117.868 7.758 RESID 187 (F): HA 4.051 4.051 4.426 -0.375 RESID 187 (F): C 178.110 178.110 175.203 2.907 RESID 187 (F): CA 62.064 62.064 59.805 2.259 RESID 187 (F): CB 38.873 38.873 37.907 0.966 RESID 187 (F): H 8.787 8.787 8.123 0.664 RESID 188 (A): N 118.568 118.568 121.893 -3.325 RESID 188 (A): HA 4.076 4.076 4.520 -0.444 RESID 188 (A): C 178.312 178.312 179.423 -1.111 RESID 188 (A): CA 54.355 54.355 53.314 1.041 RESID 188 (A): CB 18.958 18.958 19.738 -0.780 RESID 188 (A): H 9.102 9.102 7.622 1.480 RESID 189 (L): N 109.912 109.912 120.854 -10.942 RESID 189 (L): HA 4.397 4.397 4.029 0.368 RESID 189 (L): C 177.467 177.467 178.857 -1.390 RESID 189 (L): CA 53.435 53.435 57.434 -3.999 RESID 189 (L): CB 41.928 41.928 41.669 0.259 RESID 189 (L): H 7.448 7.448 7.946 -0.498 RESID 190 (Q): N 118.822 118.822 115.651 3.171 RESID 190 (Q): HA 4.063 4.063 4.111 -0.048 RESID 190 (Q): C 176.574 176.574 176.521 0.053 RESID 190 (Q): CA 57.898 57.898 57.991 -0.093 RESID 190 (Q): CB 28.201 28.201 28.686 -0.485 RESID 190 (Q): H 7.589 7.589 8.360 -0.771 RESID 191 (T): N 107.881 107.881 110.122 -2.241 RESID 191 (T): HA 4.267 4.267 4.495 -0.228 RESID 191 (T): C 173.935 173.935 174.030 -0.095 RESID 191 (T): CA 61.435 61.435 61.671 -0.236 RESID 191 (T): CB 68.910 68.910 69.499 -0.589 RESID 191 (T): H 7.378 7.378 7.593 -0.215 RESID 192 (I): N 120.903 120.903 122.808 -1.905 RESID 192 (I): HA 4.156 4.156 4.378 -0.222 RESID 192 (I): C 175.244 175.244 174.327 0.917 RESID 192 (I): CA 60.808 60.808 60.076 0.732 RESID 192 (I): CB 39.705 39.705 42.168 -2.463 RESID 192 (I): H 7.247 7.247 7.732 -0.485 RESID 193 (N): N 123.645 123.645 123.885 -0.240 RESID 193 (N): HA 4.434 4.434 4.484 -0.050 RESID 193 (N): C 173.775 173.775 174.393 -0.618 RESID 193 (N): CA 54.222 54.222 53.539 0.683 RESID 193 (N): CB 38.172 38.172 37.950 0.222 RESID 193 (N): H 8.491 8.491 8.562 -0.071 RESID 194 (A): N 123.573 123.573 128.162 -4.589 RESID 194 (A): HA 4.610 4.610 4.403 0.207 RESID 194 (A): C 177.967 177.967 176.727 1.240 RESID 194 (A): CA 50.876 50.876 50.972 -0.097 RESID 194 (A): CB 20.142 20.142 20.330 -0.188 RESID 194 (A): H 8.028 8.028 7.860 0.168 RESID 195 (L): N 120.688 120.688 124.102 -3.414 RESID 195 (L): HA 4.538 4.538 4.312 0.226 RESID 195 (L): C 175.857 175.857 176.435 -0.578 RESID 195 (L): CA 53.843 53.843 55.532 -1.689 RESID 195 (L): CB 44.325 44.325 42.661 1.664 RESID 195 (L): H 8.592 8.592 7.754 0.838 RESID 196 (E): N 125.671 125.671 124.157 1.514 RESID 196 (E): HA 4.751 4.751 4.541 0.210 RESID 196 (E): C 175.517 175.517 175.175 0.342 RESID 196 (E): CA 54.873 54.873 56.172 -1.298 RESID 196 (E): CB 30.224 30.224 32.281 -2.057 RESID 196 (E): H 9.179 9.179 8.704 0.475 RESID 197 (E): N 126.907 126.907 125.483 1.424 RESID 197 (E): HA 2.522 2.522 4.453 -1.931 RESID 197 (E): C 175.709 175.709 176.824 -1.115 RESID 197 (E): CA 58.585 58.585 57.301 1.284 RESID 197 (E): CB 30.408 30.408 30.781 -0.373 RESID 197 (E): H 7.843 7.843 9.013 -1.170 RESID 198 (E): N 113.112 113.112 118.783 -5.671 RESID 198 (E): HA 3.993 3.993 4.342 -0.349 RESID 198 (E): C 176.498 176.498 176.473 0.025 RESID 198 (E): CA 56.136 56.136 56.744 -0.608 RESID 198 (E): CB 29.577 29.577 29.392 0.185 RESID 198 (E): H 8.501 8.501 8.411 0.090 RESID 199 (S): N 114.023 114.023 114.917 -0.894 RESID 199 (S): HA 4.401 4.401 4.717 -0.316 RESID 199 (S): C 177.207 177.207 174.505 2.702 RESID 199 (S): CA 57.608 57.608 56.610 0.998 RESID 199 (S): CB 64.481 64.481 64.764 -0.283 RESID 199 (S): H 7.582 7.582 7.708 -0.126 RESID 200 (R): HA 4.259 4.259 4.193 0.066 RESID 200 (R): C 177.821 177.821 176.969 0.852 RESID 200 (R): CA 58.348 58.348 57.641 0.707 RESID 200 (R): CB 29.678 29.678 30.113 -0.435 RESID 201 (G): N 105.077 105.077 105.095 -0.018 RESID 201 (G): C 174.646 174.646 174.821 -0.175 RESID 201 (G): CA 44.950 44.950 44.407 0.543 RESID 201 (G): H 8.590 8.590 7.827 0.763 RESID 202 (F): N 122.148 122.148 123.594 -1.446 RESID 202 (F): HA 4.500 4.500 4.740 -0.240 RESID 202 (F): C 172.781 172.781 174.395 -1.614 RESID 202 (F): CA 62.397 62.397 60.880 1.517 RESID 202 (F): CB 36.737 36.737 37.687 -0.950 RESID 202 (F): H 7.728 7.728 8.272 -0.544 RESID 203 (P): HA 3.841 3.841 3.668 0.173 RESID 203 (P): C 178.972 178.972 178.558 0.414 RESID 203 (P): CA 66.509 66.509 65.348 1.161 RESID 203 (P): CB 30.921 30.921 30.956 -0.035 RESID 204 (T): N 111.604 111.604 115.348 -3.744 RESID 204 (T): HA 4.007 4.007 3.789 0.218 RESID 204 (T): C 176.296 176.296 176.388 -0.092 RESID 204 (T): CA 65.322 65.322 67.791 -2.469 RESID 204 (T): CB 68.767 68.767 68.409 0.358 RESID 204 (T): H 7.187 7.187 8.019 -0.832 RESID 205 (Q): N 122.378 122.378 119.810 2.568 RESID 205 (Q): HA 3.872 3.872 3.793 0.079 RESID 205 (Q): C 178.210 178.210 178.068 0.142 RESID 205 (Q): CA 58.788 58.788 58.820 -0.032 RESID 205 (Q): CB 28.369 28.369 28.386 -0.017 RESID 205 (Q): H 7.980 7.980 7.702 0.278 RESID 206 (V): N 118.057 118.057 118.767 -0.710 RESID 206 (V): HA 3.007 3.007 2.607 0.400 RESID 206 (V): C 177.447 177.447 178.014 -0.567 RESID 206 (V): CA 66.858 66.858 64.995 1.863 RESID 206 (V): CB 31.341 31.341 30.097 1.244 RESID 206 (V): H 7.762 7.762 7.287 0.475 RESID 207 (E): N 116.714 116.714 119.032 -2.318 RESID 207 (E): HA 3.834 3.834 3.825 0.009 RESID 207 (E): C 178.298 178.298 177.993 0.305 RESID 207 (E): CA 58.871 58.871 58.649 0.222 RESID 207 (E): CB 29.666 29.666 29.604 0.062 RESID 207 (E): H 7.250 7.250 7.814 -0.564 RESID 208 (R): N 115.850 115.850 119.058 -3.208 RESID 208 (R): HA 3.965 3.965 3.924 0.041 RESID 208 (R): C 178.192 178.192 178.855 -0.663 RESID 208 (R): CA 58.301 58.301 58.626 -0.325 RESID 208 (R): CB 30.529 30.529 30.311 0.218 RESID 208 (R): H 7.682 7.682 7.727 -0.045 RESID 209 (I): N 117.625 117.625 117.906 -0.281 RESID 209 (I): HA 3.590 3.590 3.430 0.160 RESID 209 (I): C 177.825 177.825 176.456 1.369 RESID 209 (I): CA 63.884 63.884 63.994 -0.110 RESID 209 (I): CB 38.937 38.937 37.469 1.468 RESID 209 (I): H 7.666 7.666 7.793 -0.127 RESID 210 (F): N 117.262 117.262 117.303 -0.041 RESID 210 (F): HA 3.326 3.326 3.207 0.119 RESID 210 (F): C 176.470 176.470 173.785 2.685 RESID 210 (F): CA 57.305 57.305 54.007 3.298 RESID 210 (F): CB 36.280 36.280 35.907 0.373 RESID 210 (F): H 7.261 7.261 6.472 0.789 RESID 211 (Q): N 121.574 121.574 119.335 2.239 RESID 211 (Q): HA 4.387 4.387 4.729 -0.342 RESID 211 (Q): C 177.577 177.577 176.171 1.406 RESID 211 (Q): CA 55.401 55.401 54.039 1.361 RESID 211 (Q): CB 30.834 30.834 31.347 -0.513 RESID 211 (Q): H 7.556 7.556 7.370 0.186 RESID 212 (E): N 128.757 128.757 126.083 2.674 RESID 212 (E): HA 4.370 4.370 4.051 0.319 RESID 212 (E): C 178.432 178.432 178.091 0.341 RESID 212 (E): CA 59.697 59.697 60.611 -0.914 RESID 212 (E): CB 29.498 29.498 29.217 0.281 RESID 212 (E): H 9.446 9.446 9.132 0.314 RESID 213 (S): N 112.711 112.711 114.109 -1.398 RESID 213 (S): HA 4.218 4.218 4.305 -0.087 RESID 213 (S): C 177.218 177.218 176.546 0.672 RESID 213 (S): CA 61.335 61.335 61.090 0.244 RESID 213 (S): CB 61.683 61.683 62.743 -1.060 RESID 213 (S): H 9.131 9.131 8.605 0.526 RESID 214 (V): N 124.019 124.019 121.223 2.796 RESID 214 (V): HA 3.996 3.996 4.015 -0.019 RESID 214 (V): C 177.443 177.443 176.938 0.505 RESID 214 (V): CA 65.703 65.703 64.934 0.769 RESID 214 (V): CB 32.043 32.043 32.505 -0.462 RESID 214 (V): H 6.995 6.995 8.049 -1.054 RESID 215 (Y): N 120.541 120.541 121.789 -1.248 RESID 215 (Y): HA 3.784 3.784 4.040 -0.256 RESID 215 (Y): C 176.586 176.586 177.050 -0.464 RESID 215 (Y): CA 62.223 62.223 60.743 1.480 RESID 215 (Y): CB 37.549 37.549 37.831 -0.282 RESID 215 (Y): H 8.264 8.264 8.710 -0.446 RESID 216 (K): N 116.192 116.192 117.200 -1.008 RESID 216 (K): HA 3.807 3.807 3.573 0.234 RESID 216 (K): C 179.735 179.735 178.747 0.988 RESID 216 (K): CA 59.393 59.393 60.201 -0.808 RESID 216 (K): CB 32.062 32.062 31.671 0.391 RESID 216 (K): H 8.624 8.624 8.189 0.435 RESID 217 (T): N 117.779 117.779 116.838 0.941 RESID 217 (T): HA 3.982 3.982 3.850 0.132 RESID 217 (T): C 176.848 176.848 176.911 -0.063 RESID 217 (T): CA 66.991 66.991 66.774 0.217 RESID 217 (T): CB 68.827 68.827 68.654 0.173 RESID 217 (T): H 7.903 7.903 8.114 -0.211 RESID 218 (Q): N 121.033 121.033 119.133 1.900 RESID 218 (Q): HA 4.433 4.433 3.882 0.551 RESID 218 (Q): C 177.595 177.595 178.422 -0.827 RESID 218 (Q): CA 58.005 58.005 59.135 -1.130 RESID 218 (Q): H 8.594 8.594 7.920 0.674 RESID 219 (Q): N 120.078 120.078 119.885 0.193 RESID 219 (Q): HA 2.580 2.580 4.013 -1.433 RESID 219 (Q): C 177.808 177.808 178.465 -0.657 RESID 219 (Q): CA 58.582 58.582 58.709 -0.127 RESID 219 (Q): CB 28.480 28.480 27.704 0.776 RESID 219 (Q): H 8.707 8.707 8.461 0.246 RESID 220 (T): N 115.867 115.867 116.649 -0.782 RESID 220 (T): HA 3.797 3.797 3.997 -0.200 RESID 220 (T): C 175.779 175.779 176.770 -0.991 RESID 220 (T): CA 66.862 66.862 67.180 -0.318 RESID 220 (T): CB 68.842 68.842 68.660 0.182 RESID 220 (T): H 7.714 7.714 8.274 -0.560 RESID 221 (I): N 122.715 122.715 123.127 -0.412 RESID 221 (I): HA 3.736 3.736 4.248 -0.512 RESID 221 (I): C 179.258 179.258 177.788 1.470 RESID 221 (I): CA 64.899 64.899 65.061 -0.162 RESID 221 (I): CB 38.134 38.134 38.233 -0.099 RESID 221 (I): H 7.260 7.260 8.237 -0.977 RESID 222 (W): N 124.800 124.800 121.061 3.739 RESID 222 (W): HA 3.177 3.177 4.174 -0.997 RESID 222 (W): C 177.809 177.809 177.418 0.391 RESID 222 (W): CA 61.153 61.153 60.867 0.286 RESID 222 (W): CB 26.892 26.892 29.671 -2.779 RESID 222 (W): H 8.346 8.346 8.510 -0.164 RESID 223 (K): N 119.636 119.636 118.710 0.926 RESID 223 (K): HA 2.986 2.986 4.038 -1.052 RESID 223 (K): C 178.715 178.715 179.011 -0.296 RESID 223 (K): CA 59.402 59.402 58.790 0.612 RESID 223 (K): CB 32.206 32.206 32.540 -0.334 RESID 223 (K): H 8.452 8.452 8.281 0.171 RESID 224 (E): N 117.296 117.296 120.594 -3.298 RESID 224 (E): HA 4.000 4.000 4.031 -0.031 RESID 224 (E): C 178.927 178.927 178.509 0.418 RESID 224 (E): CA 58.614 58.614 59.575 -0.961 RESID 224 (E): CB 29.631 29.631 29.497 0.134 RESID 224 (E): H 7.671 7.671 8.461 -0.790 RESID 225 (T): N 112.447 112.447 113.918 -1.471 RESID 225 (T): HA 4.154 4.154 4.005 0.149 RESID 225 (T): C 176.056 176.056 176.292 -0.236 RESID 225 (T): CA 64.515 64.515 65.568 -1.053 RESID 225 (T): CB 69.687 69.687 68.525 1.163 RESID 225 (T): H 7.949 7.949 8.404 -0.455 RESID 226 (R): N 120.816 120.816 117.507 3.309 RESID 226 (R): HA 4.017 4.017 4.057 -0.040 RESID 226 (R): C 177.150 177.150 178.119 -0.969 RESID 226 (R): CA 56.576 56.576 58.527 -1.951 RESID 226 (R): CB 29.396 29.396 29.597 -0.201 RESID 226 (R): H 7.706 7.706 7.384 0.322 RESID 227 (N): N 117.114 117.114 119.717 -2.603 RESID 227 (N): HA 4.503 4.503 4.568 -0.065 RESID 227 (N): C 175.792 175.792 177.385 -1.593 RESID 227 (N): CA 54.251 54.251 55.724 -1.473 RESID 227 (N): CB 38.374 38.374 39.055 -0.681 RESID 227 (N): H 7.918 7.918 8.185 -0.267 RESID 228 (M): N 118.843 118.843 119.435 -0.592 RESID 228 (M): HA 4.364 4.364 4.066 0.298 RESID 228 (M): C 176.832 176.832 178.278 -1.446 RESID 228 (M): CA 56.543 56.543 59.562 -3.019 RESID 228 (M): CB 32.819 32.819 32.638 0.181 RESID 228 (M): H 7.867 7.867 8.736 -0.869 RESID 229 (V): N 119.761 119.761 118.876 0.885 RESID 229 (V): HA 3.970 3.970 3.998 -0.028 RESID 229 (V): C 176.577 176.577 178.348 -1.771 RESID 229 (V): CA 63.330 63.330 66.053 -2.723 RESID 229 (V): CB 32.487 32.487 31.513 0.974 RESID 229 (V): H 7.869 7.869 7.495 0.374 RESID 230 (Q): N 122.017 122.017 116.909 5.108 RESID 230 (Q): HA 4.254 4.254 4.126 0.128 RESID 230 (Q): CA 56.242 56.242 57.567 -1.325 RESID 230 (Q): CB 29.082 29.082 28.590 0.492 RESID 230 (Q): H 8.268 8.268 7.748 0.520 RESID 231 (R): HA 4.303 4.303 4.384 -0.081 RESID 231 (R): C 176.603 176.603 177.320 -0.717 RESID 231 (R): CA 56.628 56.628 57.012 -0.384 RESID 232 (Q): N 118.383 118.383 118.005 0.378 RESID 232 (Q): HA 4.229 4.229 4.496 -0.267 RESID 232 (Q): C 175.761 175.761 175.025 0.736 RESID 232 (Q): CA 56.467 56.467 55.845 0.622 RESID 232 (Q): CB 28.828 28.828 29.860 -1.032 RESID 232 (Q): H 8.440 8.440 8.096 0.344 RESID 233 (F): N 120.873 120.873 119.095 1.778 RESID 233 (F): HA 4.622 4.622 4.552 0.070 RESID 233 (F): C 174.973 174.973 173.602 1.371 RESID 233 (F): CA 57.700 57.700 56.970 0.730 RESID 233 (F): CB 39.624 39.624 40.757 -1.133 RESID 233 (F): H 8.246 8.246 7.760 0.486 RESID 234 (I): N 123.474 123.474 121.591 1.883 RESID 234 (I): HA 4.104 4.104 3.999 0.105 RESID 234 (I): C 174.487 174.487 177.118 -2.631 RESID 234 (I): CA 60.915 60.915 62.157 -1.242 RESID 234 (I): CB 38.948 38.948 37.640 1.308 RESID 234 (I): H 7.993 7.993 7.660 0.333 N HA C CA CB H RESID 72 (L): -0.560 0.186 0.676 -0.732 0.208 0.127 RESID 73 (G): 3.708 ----- 1.759 0.358 ----- 0.707 RESID 74 (S): -1.009 -0.174 0.889 1.342 -0.943 0.187 RESID 75 (E): 0.703 0.094 1.273 -0.744 -0.109 0.038 RESID 76 (E): -0.127 -0.231 0.219 1.007 -0.523 -0.051 RESID 77 (V): -0.342 -0.288 -0.242 -0.433 0.468 -0.287 RESID 78 (F): 6.007 -0.607 0.504 -1.035 -0.844 0.093 RESID 79 (L): 8.361 -0.112 0.468 -0.993 -0.542 0.085 RESID 80 (K): -2.450 0.058 0.430 4.064 -2.939 0.008 RESID 81 (F): -10.223 1.680 -0.015 -2.178 2.313 -0.815 RESID 82 (V): ----- 0.403 2.552 1.262 2.042 -0.082 RESID 83 (I): 0.886 0.586 0.313 1.036 -0.538 1.175 RESID 84 (L): 4.308 0.674 -0.212 -0.351 0.657 1.383 RESID 85 (H): ----- 0.998 -0.451 -2.458 2.917 1.318 RESID 86 (A): 2.242 -0.120 4.100 0.966 -2.589 1.627 RESID 87 (E): 10.456 -0.035 3.014 1.786 -0.211 0.970 RESID 88 (D): -0.556 0.124 -1.288 0.506 -0.370 0.887 RESID 89 (D): -1.650 0.419 -0.439 -0.326 0.664 -0.011 RESID 90 (T): 3.715 -0.083 -1.047 2.873 0.195 -0.299 RESID 91 (D): -0.342 -0.095 1.180 0.998 -1.064 0.398 RESID 92 (E): 3.298 0.484 -0.467 -1.005 0.071 -0.058 RESID 93 (A): -0.121 -0.363 -0.470 0.716 -0.569 0.445 RESID 94 (L): -0.494 -0.234 0.425 0.466 0.840 0.990 RESID 95 (R): 0.645 -0.012 1.564 1.526 -0.142 -0.437 RESID 96 (V): 1.836 -0.388 0.030 0.770 -0.873 0.318 RESID 97 (Q): 1.982 -0.308 -0.725 1.157 -0.073 0.849 RESID 98 (N): -1.037 -0.104 -0.478 0.619 -0.954 0.287 RESID 99 (L): 3.253 -0.033 1.045 1.402 0.679 0.110 RESID 100 (L): -3.063 -0.262 0.671 0.501 -0.857 -0.322 RESID 101 (Q): -0.890 -0.081 2.442 3.111 2.688 0.685 RESID 102 (D): -2.149 -0.042 1.695 1.247 -1.238 0.932 RESID 103 (D): -0.935 0.381 0.765 0.195 -0.716 -0.243 RESID 104 (F): -3.369 -0.035 -0.317 0.060 -0.256 -0.113 RESID 105 (G): -0.078 ----- 0.500 2.307 ----- -1.172 RESID 106 (I): 0.106 -0.191 -2.480 -0.363 1.100 0.315 RESID 107 (K): -3.123 -0.248 ----- 0.480 2.222 0.279 RESID 108 (P): ----- 0.203 -1.400 -0.458 2.247 ----- RESID 109 (G): 2.103 ----- -1.457 -0.654 ----- -0.356 RESID 110 (I): -10.445 0.327 1.101 0.136 1.530 -1.110 RESID 111 (I): -6.500 0.780 1.596 -0.298 -0.830 0.245 RESID 112 (F): 4.670 -0.027 1.449 1.972 0.687 1.344 RESID 113 (A): ----- -0.057 ----- 0.561 0.588 2.241 RESID 114 (E): ----- 0.057 -0.001 -0.086 0.410 -0.223 RESID 115 (M): -1.728 -0.032 -0.127 1.420 -0.730 0.029 RESID 116 (P): ----- -0.035 1.345 0.876 1.057 ----- RESID 117 (H): ----- -0.139 1.146 1.166 -1.533 0.896 RESID 118 (G): 0.565 ----- ----- 1.035 ----- -0.211 RESID 119 (R): -1.608 ----- ----- ----- ----- -0.018 RESID 120 (Q): ----- ----- ----- ----- 1.204 -0.275 RESID 121 (H): ----- 0.223 ----- 2.944 1.439 ----- RESID 122 (L): 3.388 0.295 ----- 0.289 2.343 0.077 RESID 123 (Q): 2.878 ----- ----- ----- 0.372 0.053 RESID 124 (N): ----- -1.001 ----- ----- ----- ----- RESID 125 (L): ----- -0.559 1.042 0.209 -0.217 ----- RESID 126 (D): 0.598 0.065 1.726 1.067 0.106 -0.555 RESID 127 (D): ----- 0.144 ----- -0.482 -1.356 ----- RESID 128 (A): ----- -0.259 ----- -0.251 -0.053 ----- RESID 129 (V): -0.166 1.299 ----- -0.217 2.322 0.257 RESID 130 (N): ----- -0.801 ----- ----- 0.258 -1.045 RESID 131 (G): ----- ----- -1.344 -0.777 ----- ----- RESID 132 (S): -2.854 -0.111 0.023 -2.312 0.615 -0.375 RESID 133 (A): 0.019 0.082 3.190 1.628 -1.954 -1.571 RESID 134 (W): 1.135 0.624 2.674 2.388 -0.743 0.477 RESID 135 (T): 10.957 0.155 -0.402 3.189 -2.186 0.246 RESID 136 (I): 4.991 0.108 -0.186 0.507 3.079 1.099 RESID 137 (L): -2.546 0.361 -2.045 -1.534 0.703 -0.245 RESID 138 (L): 0.510 0.267 -2.191 0.406 0.997 0.122 RESID 139 (L): -1.451 -0.768 -2.734 1.771 -0.679 0.515 RESID 140 (T): -0.985 0.302 1.272 -0.990 1.518 -0.817 RESID 141 (E): 0.969 -0.040 1.834 -0.242 -1.342 0.608 RESID 142 (N): 1.265 -0.126 0.173 0.970 -0.674 -0.171 RESID 143 (F): -5.004 0.046 0.646 0.607 0.890 -0.476 RESID 144 (L): -0.009 0.136 -1.592 -0.475 1.245 0.451 RESID 145 (R): -1.828 0.108 -1.795 -0.030 2.021 -0.192 RESID 146 (D): -5.996 0.333 -1.939 -1.338 2.031 0.389 RESID 147 (T): 2.320 0.527 -0.325 -1.017 0.392 -0.364 RESID 148 (W): -2.106 -0.280 -1.405 -0.473 1.570 -0.483 RESID 149 (C): -6.637 0.079 -2.638 -4.881 -0.589 -1.341 RESID 150 (N): -1.102 0.624 -2.041 -2.449 2.830 -0.947 RESID 151 (F): 3.274 -0.580 ----- 0.436 -0.868 -0.673 RESID 152 (Q): -8.546 -0.241 -1.291 -0.762 -1.933 0.160 RESID 153 (F): -1.519 -0.336 0.582 0.586 -1.968 -0.692 RESID 154 (Y): 0.900 0.242 1.211 0.842 -1.475 0.036 RESID 155 (T): -0.669 -0.339 1.275 4.030 0.506 0.854 RESID 156 (S): 3.164 0.370 1.079 2.229 0.119 1.658 RESID 157 (L): 0.672 -0.095 0.261 0.918 0.302 0.692 RESID 158 (M): -0.399 0.461 0.723 -2.148 ----- 1.174 RESID 159 (N): 2.388 0.115 0.519 0.022 -1.701 0.908 RESID 160 (S): -0.731 0.331 3.428 0.388 -0.192 0.757 RESID 161 (V): 3.174 -0.285 -0.318 2.134 0.491 0.436 RESID 162 (N): -0.632 0.114 -1.146 -0.038 -0.650 0.499 RESID 163 (R): 1.060 0.323 -0.019 0.580 0.852 0.166 RESID 164 (Q): -2.230 0.530 -1.278 -2.194 1.161 0.825 RESID 165 (H): 8.150 -0.287 2.227 1.169 3.785 -0.168 RESID 166 (K): 4.904 -0.456 1.417 5.141 -0.876 0.202 RESID 167 (Y): -4.717 0.686 -2.280 -0.858 0.785 1.299 RESID 168 (N): 8.837 0.009 0.374 2.031 2.753 0.536 RESID 169 (S): 2.734 0.173 0.196 0.524 -0.810 -0.667 RESID 170 (V): 1.733 0.109 1.692 0.015 -1.701 -0.073 RESID 171 (I): 2.411 -0.044 0.282 -1.293 -0.368 0.040 RESID 172 (P): ----- -0.195 -1.217 0.287 1.510 ----- RESID 173 (M): -2.204 0.482 -1.165 -0.876 0.498 0.994 RESID 174 (R): 4.410 0.073 0.108 -0.124 -0.988 0.714 RESID 175 (P): ----- 0.192 -1.428 -0.223 0.680 ----- RESID 176 (L): -5.614 -0.587 -1.024 0.628 2.191 -0.152 RESID 177 (N): -6.256 0.238 -1.784 -2.178 0.940 -1.310 RESID 178 (N): 0.399 -0.670 ----- 2.420 -1.324 0.963 RESID 179 (P): ----- 0.043 1.482 0.128 -0.968 ----- RESID 180 (L): -2.904 -0.463 -0.536 0.585 -0.477 -0.390 RESID 181 (P): ----- -0.282 1.207 1.183 0.045 ----- RESID 182 (R): 5.412 -0.233 2.507 1.492 0.545 0.632 RESID 183 (E): 0.209 0.087 -0.436 0.204 -0.691 1.309 RESID 184 (R): -0.499 -0.020 -0.845 -0.665 -0.086 -0.328 RESID 185 (T): 1.835 -0.407 -0.803 1.396 0.491 0.289 RESID 186 (P): ----- -0.131 ----- 1.331 0.816 ----- RESID 187 (F): 7.758 -0.375 2.907 2.259 0.966 0.664 RESID 188 (A): -3.325 -0.444 -1.111 1.041 -0.780 1.480 RESID 189 (L): -10.942 0.368 -1.390 -3.999 0.259 -0.498 RESID 190 (Q): 3.171 -0.048 0.053 -0.093 -0.485 -0.771 RESID 191 (T): -2.241 -0.228 -0.095 -0.236 -0.589 -0.215 RESID 192 (I): -1.905 -0.222 0.917 0.732 -2.463 -0.485 RESID 193 (N): -0.240 -0.050 -0.618 0.683 0.222 -0.071 RESID 194 (A): -4.589 0.207 1.240 -0.097 -0.188 0.168 RESID 195 (L): -3.414 0.226 -0.578 -1.689 1.664 0.838 RESID 196 (E): 1.514 0.210 0.342 -1.298 -2.057 0.475 RESID 197 (E): 1.424 -1.931 -1.115 1.284 -0.373 -1.170 RESID 198 (E): -5.671 -0.349 0.025 -0.608 0.185 0.090 RESID 199 (S): -0.894 -0.316 2.702 0.998 -0.283 -0.126 RESID 200 (R): ----- 0.066 0.852 0.707 -0.435 ----- RESID 201 (G): -0.018 ----- -0.175 0.543 ----- 0.763 RESID 202 (F): -1.446 -0.240 -1.614 1.517 -0.950 -0.544 RESID 203 (P): ----- 0.173 0.414 1.161 -0.035 ----- RESID 204 (T): -3.744 0.218 -0.092 -2.469 0.358 -0.832 RESID 205 (Q): 2.568 0.079 0.142 -0.032 -0.017 0.278 RESID 206 (V): -0.710 0.400 -0.567 1.863 1.244 0.475 RESID 207 (E): -2.318 0.009 0.305 0.222 0.062 -0.564 RESID 208 (R): -3.208 0.041 -0.663 -0.325 0.218 -0.045 RESID 209 (I): -0.281 0.160 1.369 -0.110 1.468 -0.127 RESID 210 (F): -0.041 0.119 2.685 3.298 0.373 0.789 RESID 211 (Q): 2.239 -0.342 1.406 1.361 -0.513 0.186 RESID 212 (E): 2.674 0.319 0.341 -0.914 0.281 0.314 RESID 213 (S): -1.398 -0.087 0.672 0.244 -1.060 0.526 RESID 214 (V): 2.796 -0.019 0.505 0.769 -0.462 -1.054 RESID 215 (Y): -1.248 -0.256 -0.464 1.480 -0.282 -0.446 RESID 216 (K): -1.008 0.234 0.988 -0.808 0.391 0.435 RESID 217 (T): 0.941 0.132 -0.063 0.217 0.173 -0.211 RESID 218 (Q): 1.900 0.551 -0.827 -1.130 ----- 0.674 RESID 219 (Q): 0.193 -1.433 -0.657 -0.127 0.776 0.246 RESID 220 (T): -0.782 -0.200 -0.991 -0.318 0.182 -0.560 RESID 221 (I): -0.412 -0.512 1.470 -0.162 -0.099 -0.977 RESID 222 (W): 3.739 -0.997 0.391 0.286 -2.779 -0.164 RESID 223 (K): 0.926 -1.052 -0.296 0.612 -0.334 0.171 RESID 224 (E): -3.298 -0.031 0.418 -0.961 0.134 -0.790 RESID 225 (T): -1.471 0.149 -0.236 -1.053 1.163 -0.455 RESID 226 (R): 3.309 -0.040 -0.969 -1.951 -0.201 0.322 RESID 227 (N): -2.603 -0.065 -1.593 -1.473 -0.681 -0.267 RESID 228 (M): -0.592 0.298 -1.446 -3.019 0.181 -0.869 RESID 229 (V): 0.885 -0.028 -1.771 -2.723 0.974 0.374 RESID 230 (Q): 5.108 0.128 ----- -1.325 0.492 0.520 RESID 231 (R): ----- -0.081 -0.717 -0.384 ----- ----- RESID 232 (Q): 0.378 -0.267 0.736 0.622 -1.032 0.344 RESID 233 (F): 1.778 0.070 1.371 0.730 -1.133 0.486 RESID 234 (I): 1.883 0.105 -2.631 -1.242 1.308 0.333 DATA CS_STAT_INFO N RMS: 3.618 ppm Count: 140 Average Difference: -0.075 +/- 3.630 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 167 Average Difference: 0.021 +/- 0.487 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 147 Average Difference: -0.132 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 159 Average Difference: -0.245 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 153 Average Difference: -0.108 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 147 Average Difference: -0.129 +/- 0.678 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.616 -0.148 RESID 71 (P): C 176.962 176.962 176.726 0.236 RESID 71 (P): CA 63.105 63.105 62.074 1.031 RESID 71 (P): CB 32.338 32.338 32.596 -0.258 RESID 72 (L): N 122.020 122.020 120.694 1.326 RESID 72 (L): HA 4.351 4.351 4.308 0.043 RESID 72 (L): C 177.920 177.920 177.704 0.216 RESID 72 (L): CA 55.418 55.418 56.356 -0.938 RESID 72 (L): CB 42.186 42.186 41.821 0.365 RESID 72 (L): H 8.595 8.595 8.254 0.341 RESID 73 (G): N 110.197 110.197 106.946 3.251 RESID 73 (G): C 174.348 174.348 173.790 0.558 RESID 73 (G): CA 45.334 45.334 45.195 0.139 RESID 73 (G): H 8.542 8.542 8.368 0.174 RESID 74 (S): N 115.475 115.475 115.251 0.224 RESID 74 (S): HA 4.450 4.450 4.659 -0.209 RESID 74 (S): C 174.565 174.565 173.058 1.507 RESID 74 (S): CA 58.570 58.570 57.790 0.780 RESID 74 (S): CB 63.898 63.898 64.545 -0.647 RESID 74 (S): H 8.229 8.229 7.680 0.549 RESID 75 (E): N 122.107 122.107 122.044 0.063 RESID 75 (E): HA 4.368 4.368 4.608 -0.240 RESID 75 (E): C 176.281 176.281 175.398 0.883 RESID 75 (E): CA 56.552 56.552 56.148 0.404 RESID 75 (E): CB 30.276 30.276 31.008 -0.732 RESID 75 (E): H 8.566 8.566 8.590 -0.024 RESID 76 (E): N 122.031 122.031 122.806 -0.775 RESID 76 (E): HA 4.438 4.438 4.732 -0.294 RESID 76 (E): C 175.709 175.709 174.724 0.985 RESID 76 (E): CA 56.644 56.644 56.180 0.464 RESID 76 (E): CB 30.639 30.639 30.870 -0.231 RESID 76 (E): H 8.454 8.454 8.592 -0.138 RESID 77 (V): N 121.821 121.821 123.354 -1.533 RESID 77 (V): HA 4.201 4.201 4.365 -0.164 RESID 77 (V): C 173.726 173.726 174.014 -0.288 RESID 77 (V): CA 61.275 61.275 60.676 0.599 RESID 77 (V): CB 34.463 34.463 34.827 -0.364 RESID 77 (V): H 8.307 8.307 8.319 -0.012 RESID 78 (F): N 127.881 127.881 120.454 7.427 RESID 78 (F): HA 3.830 3.830 4.476 -0.646 RESID 78 (F): C 175.289 175.289 174.802 0.487 RESID 78 (F): CA 55.571 55.571 56.088 -0.517 RESID 78 (F): CB 38.141 38.141 38.081 0.060 RESID 78 (F): H 8.450 8.450 8.156 0.294 RESID 79 (L): N 128.836 128.836 121.498 7.338 RESID 79 (L): HA 3.882 3.882 3.727 0.155 RESID 79 (L): C 176.524 176.524 177.326 -0.802 RESID 79 (L): CA 54.976 54.976 55.871 -0.895 RESID 79 (L): CB 42.313 42.313 42.468 -0.155 RESID 79 (L): H 7.563 7.563 7.216 0.347 RESID 80 (K): N 117.990 117.990 125.325 -7.335 RESID 80 (K): HA 4.242 4.242 4.197 0.045 RESID 80 (K): C 175.996 175.996 176.271 -0.275 RESID 80 (K): CA 60.912 60.912 59.644 1.268 RESID 80 (K): CB 32.044 32.044 34.057 -2.013 RESID 80 (K): H 8.391 8.391 8.087 0.304 RESID 81 (F): N 106.529 106.529 113.538 -7.009 RESID 81 (F): HA 6.391 6.391 4.832 1.559 RESID 81 (F): C 172.583 172.583 173.226 -0.643 RESID 81 (F): CA 55.220 55.220 56.551 -1.331 RESID 81 (F): CB 42.967 42.967 40.691 2.276 RESID 81 (F): H 6.761 6.761 7.632 -0.871 RESID 82 (V): HA 4.995 4.995 4.725 0.270 RESID 82 (V): C 176.693 176.693 174.188 2.505 RESID 82 (V): CA 60.222 60.222 59.170 1.052 RESID 82 (V): CB 36.508 36.508 34.109 2.399 RESID 82 (V): H 7.792 7.792 7.873 -0.081 RESID 83 (I): N 124.817 124.817 123.838 0.979 RESID 83 (I): HA 4.943 4.943 4.208 0.735 RESID 83 (I): C 174.354 174.354 174.184 0.170 RESID 83 (I): CA 60.694 60.694 59.841 0.853 RESID 83 (I): CB 38.611 38.611 38.801 -0.190 RESID 83 (I): H 9.025 9.025 7.760 1.265 RESID 84 (L): N 132.312 132.312 129.896 2.416 RESID 84 (L): HA 4.667 4.667 3.860 0.807 RESID 84 (L): C 175.232 175.232 175.178 0.054 RESID 84 (L): CA 55.291 55.291 54.878 0.413 RESID 84 (L): CB 42.706 42.706 40.386 2.320 RESID 84 (L): H 10.066 10.066 8.214 1.852 RESID 85 (H): HA 5.573 5.573 4.783 0.790 RESID 85 (H): C 172.642 172.642 173.809 -1.167 RESID 85 (H): CA 51.307 51.307 52.272 -0.965 RESID 85 (H): CB 34.598 34.598 30.989 3.609 RESID 85 (H): H 8.988 8.988 7.849 1.139 RESID 86 (A): N 123.524 123.524 123.346 0.178 RESID 86 (A): HA 4.543 4.543 4.694 -0.151 RESID 86 (A): C 181.404 181.404 176.591 4.813 RESID 86 (A): CA 51.443 51.443 50.172 1.272 RESID 86 (A): CB 18.995 18.995 21.110 -2.115 RESID 86 (A): H 9.436 9.436 8.170 1.266 RESID 87 (E): N 129.719 129.719 119.446 10.273 RESID 87 (E): HA 4.001 4.001 4.086 -0.085 RESID 87 (E): C 179.956 179.956 176.551 3.405 RESID 87 (E): CA 61.029 61.029 58.467 2.562 RESID 87 (E): CB 29.373 29.373 29.541 -0.168 RESID 87 (E): H 9.922 9.922 8.768 1.154 RESID 88 (D): N 117.980 117.980 120.032 -2.052 RESID 88 (D): HA 4.695 4.695 4.581 0.114 RESID 88 (D): C 175.596 175.596 175.824 -0.228 RESID 88 (D): CA 56.427 56.427 55.807 0.619 RESID 88 (D): CB 40.671 40.671 40.958 -0.287 RESID 88 (D): H 9.212 9.212 8.500 0.712 RESID 89 (D): N 116.739 116.739 118.159 -1.420 RESID 89 (D): HA 5.377 5.377 4.797 0.580 RESID 89 (D): C 175.723 175.723 176.303 -0.580 RESID 89 (D): CA 53.345 53.345 53.399 -0.054 RESID 89 (D): CB 41.907 41.907 39.804 2.103 RESID 89 (D): H 7.794 7.794 8.404 -0.610 RESID 90 (T): N 118.331 118.331 114.895 3.436 RESID 90 (T): HA 3.307 3.307 3.278 0.029 RESID 90 (T): C 174.378 174.378 175.499 -1.121 RESID 90 (T): CA 68.635 68.635 64.984 3.651 RESID 90 (T): CB 69.205 69.205 68.897 0.308 RESID 90 (T): H 7.605 7.605 7.934 -0.329 RESID 91 (D): N 119.419 119.419 119.347 0.072 RESID 91 (D): HA 4.367 4.367 4.437 -0.070 RESID 91 (D): C 178.972 178.972 177.764 1.208 RESID 91 (D): CA 58.174 58.174 57.410 0.764 RESID 91 (D): CB 39.565 39.565 40.794 -1.229 RESID 91 (D): H 8.708 8.708 8.583 0.125 RESID 92 (E): N 124.598 124.598 121.648 2.950 RESID 92 (E): HA 4.626 4.626 4.099 0.527 RESID 92 (E): C 177.696 177.696 177.726 -0.030 RESID 92 (E): CA 57.870 57.870 59.102 -1.232 RESID 92 (E): CB 29.396 29.396 29.000 0.397 RESID 92 (E): H 7.833 7.833 8.051 -0.218 RESID 93 (A): N 121.509 121.509 121.698 -0.189 RESID 93 (A): HA 3.799 3.799 4.234 -0.435 RESID 93 (A): C 178.965 178.965 179.311 -0.346 RESID 93 (A): CA 55.630 55.630 54.734 0.896 RESID 93 (A): CB 17.944 17.944 18.617 -0.673 RESID 93 (A): H 8.407 8.407 7.924 0.483 RESID 94 (L): N 119.066 119.066 120.336 -1.270 RESID 94 (L): HA 4.017 4.017 4.399 -0.382 RESID 94 (L): C 178.508 178.508 178.109 0.399 RESID 94 (L): CA 57.768 57.768 57.519 0.249 RESID 94 (L): CB 42.130 42.130 41.409 0.721 RESID 94 (L): H 8.436 8.436 7.677 0.759 RESID 95 (R): N 120.555 120.555 119.745 0.810 RESID 95 (R): HA 3.992 3.992 4.010 -0.018 RESID 95 (R): C 180.277 180.277 178.770 1.507 RESID 95 (R): CA 60.067 60.067 58.622 1.445 RESID 95 (R): CB 29.175 29.175 29.276 -0.102 RESID 95 (R): H 7.856 7.856 8.380 -0.524 RESID 96 (V): N 120.718 120.718 118.077 2.641 RESID 96 (V): HA 3.524 3.524 3.953 -0.429 RESID 96 (V): C 176.850 176.850 176.794 0.056 RESID 96 (V): CA 66.850 66.850 65.608 1.242 RESID 96 (V): CB 31.434 31.434 32.086 -0.652 RESID 96 (V): H 8.248 8.248 7.726 0.522 RESID 97 (Q): N 121.635 121.635 119.813 1.822 RESID 97 (Q): HA 3.792 3.792 4.082 -0.290 RESID 97 (Q): C 177.862 177.862 178.714 -0.852 RESID 97 (Q): CA 60.233 60.233 58.881 1.352 RESID 97 (Q): CB 27.897 27.897 27.960 -0.063 RESID 97 (Q): H 8.973 8.973 7.998 0.975 RESID 98 (N): N 116.684 116.684 117.415 -0.731 RESID 98 (N): HA 4.526 4.526 4.602 -0.076 RESID 98 (N): C 176.429 176.429 176.888 -0.459 RESID 98 (N): CA 56.129 56.129 55.790 0.339 RESID 98 (N): CB 37.819 37.819 39.033 -1.214 RESID 98 (N): H 8.465 8.465 8.509 -0.044 RESID 99 (L): N 122.785 122.785 119.424 3.361 RESID 99 (L): HA 4.342 4.342 4.440 -0.098 RESID 99 (L): C 179.296 179.296 178.173 1.123 RESID 99 (L): CA 58.282 58.282 57.157 1.125 RESID 99 (L): CB 43.059 43.059 42.389 0.670 RESID 99 (L): H 8.140 8.140 8.134 0.006 RESID 100 (L): N 117.443 117.443 120.060 -2.617 RESID 100 (L): HA 4.004 4.004 4.395 -0.391 RESID 100 (L): C 179.062 179.062 178.278 0.784 RESID 100 (L): CA 58.304 58.304 57.614 0.690 RESID 100 (L): CB 41.189 41.189 41.702 -0.513 RESID 100 (L): H 8.371 8.371 8.916 -0.545 RESID 101 (Q): N 114.953 114.953 118.097 -3.144 RESID 101 (Q): HA 4.187 4.187 4.399 -0.212 RESID 101 (Q): C 177.814 177.814 177.305 0.509 RESID 101 (Q): CA 59.512 59.512 58.470 1.042 RESID 101 (Q): CB 29.994 29.994 28.362 1.632 RESID 101 (Q): H 8.531 8.531 7.961 0.570 RESID 102 (D): N 117.937 117.937 119.539 -1.602 RESID 102 (D): HA 4.532 4.532 4.567 -0.035 RESID 102 (D): C 177.576 177.576 177.016 0.560 RESID 102 (D): CA 56.543 56.543 54.680 1.863 RESID 102 (D): CB 40.049 40.049 41.968 -1.919 RESID 102 (D): H 9.018 9.018 7.397 1.621 RESID 103 (D): N 118.802 118.802 119.808 -1.006 RESID 103 (D): HA 4.538 4.538 4.153 0.385 RESID 103 (D): C 178.115 178.115 177.212 0.903 RESID 103 (D): CA 56.612 56.612 56.529 0.083 RESID 103 (D): CB 39.856 39.856 40.558 -0.702 RESID 103 (D): H 7.950 7.950 8.489 -0.539 RESID 104 (F): N 112.778 112.778 117.698 -4.920 RESID 104 (F): HA 4.625 4.625 4.626 -0.001 RESID 104 (F): C 176.336 176.336 176.533 -0.197 RESID 104 (F): CA 58.303 58.303 58.216 0.087 RESID 104 (F): CB 40.282 40.282 40.386 -0.103 RESID 104 (F): H 7.181 7.181 7.706 -0.525 RESID 105 (G): N 108.053 108.053 107.107 0.946 RESID 105 (G): C 174.593 174.593 174.515 0.078 RESID 105 (G): CA 47.237 47.237 44.857 2.380 RESID 105 (G): H 6.783 6.783 7.697 -0.914 RESID 106 (I): N 124.005 124.005 123.478 0.527 RESID 106 (I): HA 3.837 3.837 3.821 0.016 RESID 106 (I): C 172.315 172.315 175.070 -2.755 RESID 106 (I): CA 60.252 60.252 60.846 -0.594 RESID 106 (I): CB 36.494 36.494 34.788 1.706 RESID 106 (I): H 8.682 8.682 8.720 -0.038 RESID 107 (K): N 121.927 121.927 125.453 -3.526 RESID 107 (K): HA 4.697 4.697 4.923 -0.226 RESID 107 (K): CA 53.101 53.101 52.530 0.571 RESID 107 (K): CB 35.257 35.257 33.628 1.629 RESID 107 (K): H 8.084 8.084 8.334 -0.250 RESID 108 (P): HA 4.699 4.699 4.561 0.138 RESID 108 (P): C 174.803 174.803 176.217 -1.414 RESID 108 (P): CA 62.155 62.155 62.463 -0.308 RESID 108 (P): CB 34.658 34.658 32.386 2.272 RESID 109 (G): N 109.491 109.491 110.406 -0.915 RESID 109 (G): C 171.469 171.469 173.124 -1.655 RESID 109 (G): CA 43.517 43.517 44.062 -0.546 RESID 109 (G): H 7.983 7.983 8.546 -0.563 RESID 110 (I): N 113.678 113.678 124.583 -10.905 RESID 110 (I): HA 4.804 4.804 4.535 0.269 RESID 110 (I): C 174.798 174.798 174.362 0.436 RESID 110 (I): CA 59.955 59.955 58.875 1.080 RESID 110 (I): CB 43.231 43.231 42.281 0.950 RESID 110 (I): H 7.176 7.176 7.641 -0.465 RESID 111 (I): N 115.809 115.809 120.702 -4.893 RESID 111 (I): HA 5.144 5.144 4.108 1.036 RESID 111 (I): C 177.098 177.098 174.956 2.142 RESID 111 (I): CA 60.036 60.036 60.055 -0.019 RESID 111 (I): CB 38.631 38.631 39.420 -0.789 RESID 111 (I): H 8.371 8.371 8.036 0.335 RESID 112 (F): N 123.974 123.974 120.085 3.889 RESID 112 (F): HA 4.223 4.223 4.410 -0.187 RESID 112 (F): C 177.023 177.023 175.485 1.538 RESID 112 (F): CA 61.757 61.757 59.197 2.560 RESID 112 (F): CB 40.379 40.379 39.810 0.569 RESID 112 (F): H 9.410 9.410 7.666 1.744 RESID 113 (A): HA 4.164 4.164 4.336 -0.172 RESID 113 (A): CA 54.431 54.431 53.357 1.074 RESID 113 (A): CB 19.709 19.709 18.649 1.060 RESID 113 (A): H 9.707 9.707 8.563 1.144 RESID 114 (E): HA 4.380 4.380 4.304 0.076 RESID 114 (E): C 176.521 176.521 176.637 -0.116 RESID 114 (E): CA 55.915 55.915 56.076 -0.161 RESID 114 (E): CB 30.180 30.180 30.247 -0.067 RESID 114 (E): H 7.804 7.804 7.523 0.281 RESID 115 (M): N 121.325 121.325 123.034 -1.709 RESID 115 (M): HA 4.303 4.303 4.311 -0.008 RESID 115 (M): C 173.968 173.968 173.552 0.416 RESID 115 (M): CA 55.062 55.062 53.891 1.171 RESID 115 (M): CB 31.976 31.976 32.908 -0.932 RESID 115 (M): H 7.514 7.514 7.532 -0.018 RESID 116 (P): HA 4.292 4.292 4.371 -0.079 RESID 116 (P): C 176.829 176.829 175.798 1.031 RESID 116 (P): CA 63.807 63.807 62.914 0.893 RESID 116 (P): CB 31.459 31.459 31.856 -0.397 RESID 117 (H): HA 4.680 4.680 4.771 -0.091 RESID 117 (H): C 175.685 175.685 175.376 0.309 RESID 117 (H): CA 55.391 55.391 55.221 0.170 RESID 117 (H): CB 29.986 29.986 32.063 -2.077 RESID 117 (H): H 8.366 8.366 8.518 -0.152 RESID 118 (G): N 108.899 108.899 108.608 0.291 RESID 118 (G): CA 45.325 45.325 44.306 1.020 RESID 118 (G): H 8.450 8.450 8.421 0.029 RESID 119 (R): N 118.493 118.493 119.754 -1.261 RESID 119 (R): H 8.340 8.340 8.353 -0.013 RESID 120 (Q): CB 29.683 29.683 28.925 0.758 RESID 120 (Q): H 7.925 7.925 8.075 -0.150 RESID 121 (H): HA 4.523 4.523 4.614 -0.091 RESID 121 (H): CA 56.604 56.604 54.668 1.936 RESID 121 (H): CB 30.351 30.351 30.868 -0.517 RESID 122 (L): N 121.248 121.248 115.488 5.760 RESID 122 (L): HA 4.217 4.217 4.552 -0.335 RESID 122 (L): CA 55.093 55.093 53.545 1.548 RESID 122 (L): CB 41.911 41.911 40.974 0.937 RESID 122 (L): H 7.991 7.991 8.348 -0.357 RESID 123 (Q): N 120.331 120.331 119.685 0.646 RESID 123 (Q): CB 29.674 29.674 28.464 1.210 RESID 123 (Q): H 8.324 8.324 8.255 0.069 RESID 124 (N): HA 3.904 3.904 4.576 -0.672 RESID 125 (L): HA 3.585 3.585 4.667 -1.082 RESID 125 (L): C 178.480 178.480 177.078 1.402 RESID 125 (L): CA 57.197 57.197 56.859 0.338 RESID 125 (L): CB 40.425 40.425 41.767 -1.341 RESID 126 (D): N 118.356 118.356 114.655 3.701 RESID 126 (D): HA 4.423 4.423 4.528 -0.105 RESID 126 (D): C 179.291 179.291 176.717 2.574 RESID 126 (D): CA 57.729 57.729 55.573 2.156 RESID 126 (D): CB 40.101 40.101 40.361 -0.260 RESID 126 (D): H 7.786 7.786 8.430 -0.644 RESID 127 (D): HA 4.535 4.535 4.498 0.037 RESID 127 (D): CA 56.882 56.882 56.662 0.220 RESID 127 (D): CB 39.678 39.678 41.163 -1.485 RESID 128 (A): HA 3.996 3.996 4.338 -0.342 RESID 128 (A): CA 54.072 54.072 54.269 -0.197 RESID 128 (A): CB 18.621 18.621 18.686 -0.065 RESID 129 (V): N 113.952 113.952 114.314 -0.362 RESID 129 (V): HA 5.338 5.338 4.059 1.279 RESID 129 (V): CA 62.445 62.445 62.600 -0.155 RESID 129 (V): CB 33.008 33.008 30.958 2.050 RESID 129 (V): H 7.791 7.791 7.902 -0.111 RESID 130 (N): HA 4.230 4.230 5.139 -0.909 RESID 130 (N): CB 41.594 41.594 41.034 0.560 RESID 130 (N): H 7.120 7.120 7.932 -0.812 RESID 131 (G): C 172.482 172.482 172.743 -0.261 RESID 131 (G): CA 45.545 45.545 45.379 0.166 RESID 132 (S): N 111.392 111.392 112.906 -1.514 RESID 132 (S): HA 4.401 4.401 4.467 -0.066 RESID 132 (S): C 172.693 172.693 173.561 -0.868 RESID 132 (S): CA 55.450 55.450 57.023 -1.573 RESID 132 (S): CB 66.854 66.854 66.028 0.826 RESID 132 (S): H 7.189 7.189 7.252 -0.063 RESID 133 (A): N 121.359 121.359 123.607 -2.248 RESID 133 (A): HA 4.435 4.435 4.664 -0.229 RESID 133 (A): C 177.717 177.717 176.177 1.540 RESID 133 (A): CA 53.160 53.160 52.592 0.568 RESID 133 (A): CB 18.578 18.578 19.540 -0.962 RESID 133 (A): H 6.930 6.930 8.608 -1.678 RESID 134 (W): N 114.958 114.958 114.494 0.464 RESID 134 (W): HA 5.855 5.855 5.360 0.495 RESID 134 (W): C 177.146 177.146 175.041 2.105 RESID 134 (W): CA 58.416 58.416 55.882 2.534 RESID 134 (W): CB 32.868 32.868 33.994 -1.126 RESID 134 (W): H 7.872 7.872 7.756 0.116 RESID 135 (T): N 121.820 121.820 108.583 13.237 RESID 135 (T): HA 5.278 5.278 5.173 0.105 RESID 135 (T): C 173.684 173.684 173.519 0.165 RESID 135 (T): CA 62.154 62.154 60.897 1.257 RESID 135 (T): CB 69.761 69.761 71.586 -1.825 RESID 135 (T): H 8.979 8.979 8.291 0.688 RESID 136 (I): N 128.878 128.878 124.621 4.257 RESID 136 (I): HA 4.946 4.946 5.144 -0.198 RESID 136 (I): C 175.262 175.262 175.004 0.258 RESID 136 (I): CA 59.626 59.626 60.494 -0.868 RESID 136 (I): CB 39.775 39.775 39.730 0.045 RESID 136 (I): H 9.521 9.521 8.143 1.378 RESID 137 (L): N 126.554 126.554 126.937 -0.383 RESID 137 (L): HA 4.786 4.786 4.794 -0.008 RESID 137 (L): C 173.786 173.786 175.945 -2.159 RESID 137 (L): CA 52.498 52.498 52.868 -0.370 RESID 137 (L): CB 41.216 41.216 43.066 -1.850 RESID 137 (L): H 8.539 8.539 8.661 -0.122 RESID 138 (L): N 126.236 126.236 125.918 0.318 RESID 138 (L): HA 4.312 4.312 4.259 0.053 RESID 138 (L): C 173.751 173.751 176.203 -2.452 RESID 138 (L): CA 54.761 54.761 54.332 0.429 RESID 138 (L): CB 41.669 41.669 40.304 1.365 RESID 138 (L): H 7.954 7.954 7.963 -0.009 RESID 139 (L): N 126.937 126.937 129.514 -2.577 RESID 139 (L): HA 3.632 3.632 4.264 -0.632 RESID 139 (L): C 173.927 173.927 176.253 -2.326 RESID 139 (L): CA 56.748 56.748 55.172 1.576 RESID 139 (L): CB 40.962 40.962 41.505 -0.542 RESID 139 (L): H 8.737 8.737 8.845 -0.108 RESID 140 (T): N 116.658 116.658 118.457 -1.799 RESID 140 (T): HA 4.846 4.846 4.625 0.221 RESID 140 (T): C 175.516 175.516 174.580 0.936 RESID 140 (T): CA 59.850 59.850 60.127 -0.277 RESID 140 (T): CB 73.512 73.512 71.831 1.681 RESID 140 (T): H 7.223 7.223 7.803 -0.580 RESID 141 (E): N 120.916 120.916 119.992 0.924 RESID 141 (E): HA 4.151 4.151 4.230 -0.079 RESID 141 (E): C 179.685 179.685 177.865 1.820 RESID 141 (E): CA 60.026 60.026 60.096 -0.070 RESID 141 (E): CB 28.761 28.761 29.741 -0.981 RESID 141 (E): H 9.694 9.694 9.063 0.631 RESID 142 (N): N 118.393 118.393 117.714 0.679 RESID 142 (N): HA 4.463 4.463 4.586 -0.123 RESID 142 (N): C 176.654 176.654 176.789 -0.135 RESID 142 (N): CA 56.306 56.306 55.139 1.167 RESID 142 (N): CB 37.416 37.416 38.014 -0.598 RESID 142 (N): H 8.390 8.390 8.458 -0.068 RESID 143 (F): N 116.911 116.911 119.430 -2.519 RESID 143 (F): HA 4.300 4.300 4.237 0.063 RESID 143 (F): C 177.764 177.764 176.443 1.321 RESID 143 (F): CA 61.410 61.410 60.136 1.274 RESID 143 (F): CB 39.996 39.996 39.475 0.521 RESID 143 (F): H 7.857 7.857 8.191 -0.334 RESID 144 (L): N 120.359 120.359 121.835 -1.476 RESID 144 (L): HA 4.113 4.113 4.067 0.046 RESID 144 (L): C 177.076 177.076 178.494 -1.418 RESID 144 (L): CA 57.663 57.663 57.946 -0.283 RESID 144 (L): CB 42.413 42.413 41.147 1.266 RESID 144 (L): H 8.054 8.054 7.449 0.605 RESID 145 (R): N 116.602 116.602 116.883 -0.281 RESID 145 (R): HA 4.091 4.091 4.033 0.058 RESID 145 (R): C 177.311 177.311 178.954 -1.643 RESID 145 (R): CA 58.679 58.679 58.083 0.597 RESID 145 (R): CB 31.253 31.253 29.001 2.252 RESID 145 (R): H 7.801 7.801 7.942 -0.141 RESID 146 (D): N 113.741 113.741 120.168 -6.427 RESID 146 (D): HA 4.869 4.869 4.478 0.391 RESID 146 (D): C 177.071 177.071 177.877 -0.806 RESID 146 (D): CA 55.630 55.630 57.339 -1.709 RESID 146 (D): CB 42.599 42.599 41.135 1.464 RESID 146 (D): H 8.356 8.356 7.639 0.717 RESID 147 (T): N 116.904 116.904 114.216 2.688 RESID 147 (T): HA 4.337 4.337 3.861 0.476 RESID 147 (T): C 176.428 176.428 176.022 0.406 RESID 147 (T): CA 65.465 65.465 64.731 0.734 RESID 147 (T): CB 68.835 68.835 68.407 0.428 RESID 147 (T): H 7.740 7.740 7.900 -0.160 RESID 148 (W): N 120.338 120.338 122.548 -2.210 RESID 148 (W): HA 3.825 3.825 3.615 0.210 RESID 148 (W): C 176.661 176.661 177.935 -1.274 RESID 148 (W): CA 58.972 58.972 59.715 -0.743 RESID 148 (W): CB 30.748 30.748 29.407 1.341 RESID 148 (W): H 8.245 8.245 8.335 -0.090 RESID 149 (C): N 111.177 111.177 117.328 -6.151 RESID 149 (C): HA 4.127 4.127 3.962 0.165 RESID 149 (C): C 174.065 174.065 176.616 -2.551 RESID 149 (C): CA 58.482 58.482 62.416 -3.934 RESID 149 (C): CB 26.987 26.987 27.198 -0.211 RESID 149 (C): H 7.045 7.045 7.288 -0.243 RESID 150 (N): N 118.034 118.034 119.097 -1.063 RESID 150 (N): HA 5.218 5.218 4.466 0.752 RESID 150 (N): C 175.839 175.839 178.067 -2.228 RESID 150 (N): CA 53.355 53.355 56.626 -3.271 RESID 150 (N): CB 40.393 40.393 38.219 2.174 RESID 150 (N): H 7.589 7.589 8.080 -0.491 RESID 151 (F): N 122.427 122.427 118.124 4.303 RESID 151 (F): HA 3.886 3.886 4.933 -1.047 RESID 151 (F): CA 61.683 61.683 57.544 4.139 RESID 151 (F): CB 37.439 37.439 37.829 -0.390 RESID 151 (F): H 7.857 7.857 8.487 -0.630 RESID 152 (Q): N 109.068 109.068 119.302 -10.234 RESID 152 (Q): HA 3.904 3.904 4.044 -0.140 RESID 152 (Q): C 175.732 175.732 177.724 -1.992 RESID 152 (Q): CA 57.067 57.067 58.072 -1.005 RESID 152 (Q): CB 27.431 27.431 28.194 -0.763 RESID 152 (Q): H 7.641 7.641 7.816 -0.175 RESID 153 (F): N 117.576 117.576 118.699 -1.123 RESID 153 (F): HA 4.410 4.410 4.562 -0.152 RESID 153 (F): C 174.659 174.659 175.405 -0.746 RESID 153 (F): CA 57.631 57.631 57.810 -0.179 RESID 153 (F): CB 38.362 38.362 41.090 -2.728 RESID 153 (F): H 6.917 6.917 7.730 -0.813 RESID 154 (Y): N 120.952 120.952 120.341 0.611 RESID 154 (Y): HA 4.734 4.734 4.670 0.064 RESID 154 (Y): C 175.226 175.226 175.557 -0.331 RESID 154 (Y): CA 58.430 58.430 56.190 2.240 RESID 154 (Y): CB 38.287 38.287 39.080 -0.793 RESID 154 (Y): H 7.742 7.742 8.355 -0.613 RESID 155 (T): N 119.999 119.999 122.203 -2.204 RESID 155 (T): HA 3.791 3.791 4.094 -0.303 RESID 155 (T): C 176.811 176.811 175.881 0.930 RESID 155 (T): CA 66.374 66.374 63.675 2.699 RESID 155 (T): CB 69.285 69.285 68.364 0.921 RESID 155 (T): H 8.908 8.908 8.545 0.363 RESID 156 (S): N 119.594 119.594 115.921 3.673 RESID 156 (S): HA 4.382 4.382 4.020 0.362 RESID 156 (S): C 176.859 176.859 175.822 1.037 RESID 156 (S): CA 62.313 62.313 60.891 1.422 RESID 156 (S): CB 62.501 62.501 62.448 0.053 RESID 156 (S): H 9.186 9.186 7.608 1.578 RESID 157 (L): N 122.924 122.924 120.746 2.178 RESID 157 (L): HA 3.933 3.933 4.428 -0.495 RESID 157 (L): C 178.537 178.537 178.161 0.376 RESID 157 (L): CA 58.194 58.194 56.005 2.189 RESID 157 (L): CB 41.231 41.231 42.202 -0.971 RESID 157 (L): H 7.734 7.734 7.526 0.208 RESID 158 (M): N 116.451 116.451 119.789 -3.338 RESID 158 (M): HA 4.510 4.510 3.670 0.840 RESID 158 (M): C 179.292 179.292 176.908 2.384 RESID 158 (M): CA 56.193 56.193 57.379 -1.186 RESID 158 (M): H 8.366 8.366 7.527 0.839 RESID 159 (N): N 118.316 118.316 115.129 3.187 RESID 159 (N): HA 4.569 4.569 4.669 -0.100 RESID 159 (N): C 177.766 177.766 176.345 1.421 RESID 159 (N): CA 56.009 56.009 53.993 2.015 RESID 159 (N): CB 36.843 36.843 38.835 -1.992 RESID 159 (N): H 8.534 8.534 7.750 0.784 RESID 160 (S): N 115.660 115.660 116.617 -0.957 RESID 160 (S): HA 4.580 4.580 4.310 0.270 RESID 160 (S): C 180.435 180.435 176.219 4.216 RESID 160 (S): CA 61.615 61.615 61.155 0.460 RESID 160 (S): CB 62.656 62.656 63.537 -0.881 RESID 160 (S): H 8.154 8.154 7.941 0.213 RESID 161 (V): N 125.026 125.026 118.260 6.766 RESID 161 (V): HA 3.579 3.579 3.794 -0.215 RESID 161 (V): C 176.113 176.113 175.977 0.136 RESID 161 (V): CA 67.327 67.327 64.945 2.382 RESID 161 (V): CB 31.640 31.640 31.106 0.534 RESID 161 (V): H 8.861 8.861 7.324 1.537 RESID 162 (N): N 114.341 114.341 116.052 -1.711 RESID 162 (N): HA 4.817 4.817 4.587 0.230 RESID 162 (N): C 174.019 174.019 175.608 -1.589 RESID 162 (N): CA 53.401 53.401 54.184 -0.783 RESID 162 (N): CB 38.448 38.448 38.367 0.081 RESID 162 (N): H 8.116 8.116 7.809 0.307 RESID 163 (R): N 115.305 115.305 115.258 0.047 RESID 163 (R): HA 4.288 4.288 4.006 0.282 RESID 163 (R): C 176.343 176.343 175.498 0.845 RESID 163 (R): CA 57.698 57.698 56.691 1.006 RESID 163 (R): CB 27.739 27.739 26.954 0.784 RESID 163 (R): H 8.291 8.291 8.104 0.187 RESID 164 (Q): N 114.381 114.381 116.816 -2.435 RESID 164 (Q): HA 4.614 4.614 3.987 0.627 RESID 164 (Q): C 175.660 175.660 175.928 -0.268 RESID 164 (Q): CA 54.464 54.464 56.907 -2.443 RESID 164 (Q): CB 30.278 30.278 29.335 0.943 RESID 164 (Q): H 8.823 8.823 8.157 0.666 RESID 165 (H): N 123.565 123.565 112.237 11.328 RESID 165 (H): HA 4.237 4.237 4.864 -0.627 RESID 165 (H): C 176.474 176.474 174.380 2.094 RESID 165 (H): CA 57.096 57.096 54.372 2.724 RESID 165 (H): CB 31.549 31.549 30.046 1.503 RESID 165 (H): H 8.008 8.008 8.511 -0.503 RESID 166 (K): N 126.909 126.909 120.654 6.255 RESID 166 (K): HA 4.000 4.000 4.467 -0.467 RESID 166 (K): C 177.153 177.153 177.345 -0.192 RESID 166 (K): CA 59.046 59.046 54.449 4.598 RESID 166 (K): CB 33.665 33.665 33.982 -0.317 RESID 166 (K): H 8.320 8.320 7.955 0.365 RESID 167 (Y): N 113.200 113.200 116.013 -2.813 RESID 167 (Y): HA 5.097 5.097 4.369 0.728 RESID 167 (Y): C 172.019 172.019 175.578 -3.559 RESID 167 (Y): CA 57.352 57.352 60.123 -2.771 RESID 167 (Y): CB 39.241 39.241 38.416 0.825 RESID 167 (Y): H 9.807 9.807 8.488 1.319 RESID 168 (N): N 125.160 125.160 116.099 9.061 RESID 168 (N): HA 5.260 5.260 5.274 -0.014 RESID 168 (N): C 174.604 174.604 174.247 0.357 RESID 168 (N): CA 52.756 52.756 51.873 0.883 RESID 168 (N): CB 43.056 43.056 40.496 2.560 RESID 168 (N): H 7.910 7.910 7.045 0.865 RESID 169 (S): N 117.630 117.630 116.262 1.368 RESID 169 (S): HA 4.913 4.913 4.852 0.061 RESID 169 (S): C 173.136 173.136 173.883 -0.747 RESID 169 (S): CA 57.629 57.629 56.908 0.721 RESID 169 (S): CB 65.921 65.921 66.906 -0.985 RESID 169 (S): H 7.778 7.778 8.479 -0.701 RESID 170 (V): N 120.328 120.328 124.070 -3.742 RESID 170 (V): HA 5.092 5.092 4.930 0.162 RESID 170 (V): C 175.461 175.461 175.187 0.274 RESID 170 (V): CA 60.171 60.171 61.813 -1.643 RESID 170 (V): CB 33.668 33.668 33.804 -0.136 RESID 170 (V): H 8.203 8.203 8.651 -0.448 RESID 171 (I): N 123.237 123.237 123.863 -0.626 RESID 171 (I): HA 4.711 4.711 4.800 -0.089 RESID 171 (I): C 174.028 174.028 173.345 0.683 RESID 171 (I): CA 56.099 56.099 56.792 -0.693 RESID 171 (I): CB 40.482 40.482 40.489 -0.007 RESID 171 (I): H 9.012 9.012 9.145 -0.133 RESID 172 (P): HA 4.595 4.595 4.769 -0.174 RESID 172 (P): C 174.587 174.587 176.242 -1.655 RESID 172 (P): CA 62.498 62.498 62.218 0.280 RESID 172 (P): CB 32.485 32.485 31.125 1.360 RESID 173 (M): N 123.316 123.316 126.455 -3.139 RESID 173 (M): HA 5.487 5.487 5.095 0.392 RESID 173 (M): C 173.766 173.766 174.834 -1.068 RESID 173 (M): CA 53.912 53.912 55.032 -1.120 RESID 173 (M): CB 36.600 36.600 35.917 0.683 RESID 173 (M): H 9.082 9.082 8.107 0.975 RESID 174 (R): N 127.500 127.500 123.457 4.043 RESID 174 (R): HA 5.000 5.000 4.974 0.026 RESID 174 (R): C 173.940 173.940 173.711 0.229 RESID 174 (R): CA 52.954 52.954 52.888 0.066 RESID 174 (R): CB 30.546 30.546 31.053 -0.507 RESID 174 (R): H 8.822 8.822 8.594 0.228 RESID 175 (P): HA 4.744 4.744 4.491 0.253 RESID 175 (P): C 175.505 175.505 176.275 -0.770 RESID 175 (P): CA 61.837 61.837 62.081 -0.244 RESID 175 (P): CB 33.332 33.332 32.826 0.506 RESID 176 (L): N 115.861 115.861 121.127 -5.266 RESID 176 (L): HA 3.674 3.674 4.427 -0.753 RESID 176 (L): C 177.418 177.418 178.140 -0.722 RESID 176 (L): CA 57.282 57.282 55.714 1.568 RESID 176 (L): CB 43.799 43.799 40.525 3.274 RESID 176 (L): H 8.092 8.092 8.175 -0.083 RESID 177 (N): N 110.979 110.979 118.913 -7.934 RESID 177 (N): HA 4.731 4.731 4.585 0.146 RESID 177 (N): C 173.079 173.079 175.387 -2.308 RESID 177 (N): CA 52.423 52.423 54.226 -1.803 RESID 177 (N): CB 39.418 39.418 38.337 1.081 RESID 177 (N): H 7.181 7.181 8.466 -1.285 RESID 178 (N): N 117.997 117.997 117.050 0.947 RESID 178 (N): HA 4.367 4.367 5.039 -0.672 RESID 178 (N): CA 53.426 53.426 51.097 2.329 RESID 178 (N): CB 38.787 38.787 40.416 -1.629 RESID 178 (N): H 9.052 9.052 8.033 1.019 RESID 179 (P): HA 4.430 4.430 4.399 0.031 RESID 179 (P): C 177.073 177.073 175.100 1.973 RESID 179 (P): CA 62.810 62.810 62.629 0.181 RESID 179 (P): CB 31.286 31.286 32.431 -1.145 RESID 180 (L): N 123.894 123.894 124.701 -0.807 RESID 180 (L): HA 4.309 4.309 4.692 -0.383 RESID 180 (L): C 174.352 174.352 174.920 -0.568 RESID 180 (L): CA 51.976 51.976 51.411 0.565 RESID 180 (L): CB 43.561 43.561 44.187 -0.626 RESID 180 (L): H 7.873 7.873 8.186 -0.313 RESID 181 (P): HA 4.406 4.406 4.750 -0.344 RESID 181 (P): C 178.584 178.584 177.482 1.102 RESID 181 (P): CA 63.248 63.248 62.151 1.097 RESID 181 (P): CB 32.570 32.570 32.540 0.030 RESID 182 (R): N 126.222 126.222 122.201 4.021 RESID 182 (R): HA 3.709 3.709 3.926 -0.217 RESID 182 (R): C 179.685 179.685 178.241 1.444 RESID 182 (R): CA 60.639 60.639 59.278 1.361 RESID 182 (R): CB 29.946 29.946 29.411 0.535 RESID 182 (R): H 9.236 9.236 8.720 0.515 RESID 183 (E): N 117.101 117.101 118.354 -1.253 RESID 183 (E): HA 4.152 4.152 4.075 0.077 RESID 183 (E): C 176.838 176.838 177.133 -0.295 RESID 183 (E): CA 58.799 58.799 58.611 0.188 RESID 183 (E): CB 28.263 28.263 28.911 -0.648 RESID 183 (E): H 9.859 9.859 8.622 1.237 RESID 184 (R): N 117.188 117.188 118.204 -1.016 RESID 184 (R): HA 4.338 4.338 4.560 -0.222 RESID 184 (R): C 175.299 175.299 175.694 -0.395 RESID 184 (R): CA 55.164 55.164 54.825 0.339 RESID 184 (R): CB 30.712 30.712 30.600 0.112 RESID 184 (R): H 7.453 7.453 7.789 -0.336 RESID 185 (T): N 118.284 118.284 117.102 1.182 RESID 185 (T): HA 3.847 3.847 4.508 -0.661 RESID 185 (T): C 172.217 172.217 172.616 -0.399 RESID 185 (T): CA 62.037 62.037 59.498 2.539 RESID 185 (T): CB 69.518 69.518 69.794 -0.276 RESID 185 (T): H 7.395 7.395 7.666 -0.271 RESID 186 (P): HA 4.127 4.127 4.286 -0.159 RESID 186 (P): CA 62.876 62.876 61.671 1.205 RESID 186 (P): CB 32.646 32.646 31.740 0.906 RESID 187 (F): N 125.626 125.626 119.356 6.270 RESID 187 (F): HA 4.051 4.051 4.241 -0.190 RESID 187 (F): C 178.110 178.110 175.499 2.611 RESID 187 (F): CA 62.064 62.064 59.445 2.619 RESID 187 (F): CB 38.873 38.873 37.636 1.237 RESID 187 (F): H 8.787 8.787 7.825 0.962 RESID 188 (A): N 118.568 118.568 121.974 -3.406 RESID 188 (A): HA 4.076 4.076 4.493 -0.417 RESID 188 (A): C 178.312 178.312 179.268 -0.956 RESID 188 (A): CA 54.355 54.355 53.721 0.634 RESID 188 (A): CB 18.958 18.958 19.744 -0.786 RESID 188 (A): H 9.102 9.102 7.585 1.517 RESID 189 (L): N 109.912 109.912 118.295 -8.383 RESID 189 (L): HA 4.397 4.397 4.127 0.270 RESID 189 (L): C 177.467 177.467 178.808 -1.341 RESID 189 (L): CA 53.435 53.435 56.579 -3.144 RESID 189 (L): CB 41.928 41.928 41.523 0.405 RESID 189 (L): H 7.448 7.448 7.914 -0.466 RESID 190 (Q): N 118.822 118.822 118.851 -0.029 RESID 190 (Q): HA 4.063 4.063 4.288 -0.225 RESID 190 (Q): C 176.574 176.574 176.408 0.166 RESID 190 (Q): CA 57.898 57.898 57.426 0.472 RESID 190 (Q): CB 28.201 28.201 29.059 -0.858 RESID 190 (Q): H 7.589 7.589 8.590 -1.001 RESID 191 (T): N 107.881 107.881 109.875 -1.994 RESID 191 (T): HA 4.267 4.267 4.589 -0.322 RESID 191 (T): C 173.935 173.935 174.272 -0.337 RESID 191 (T): CA 61.435 61.435 61.318 0.117 RESID 191 (T): CB 68.910 68.910 69.528 -0.618 RESID 191 (T): H 7.378 7.378 7.716 -0.338 RESID 192 (I): N 120.903 120.903 122.143 -1.240 RESID 192 (I): HA 4.156 4.156 4.367 -0.211 RESID 192 (I): C 175.244 175.244 174.789 0.455 RESID 192 (I): CA 60.808 60.808 59.683 1.125 RESID 192 (I): CB 39.705 39.705 41.218 -1.513 RESID 192 (I): H 7.247 7.247 7.241 0.006 RESID 193 (N): N 123.645 123.645 122.605 1.040 RESID 193 (N): HA 4.434 4.434 4.567 -0.133 RESID 193 (N): C 173.775 173.775 174.383 -0.608 RESID 193 (N): CA 54.222 54.222 53.380 0.842 RESID 193 (N): CB 38.172 38.172 37.576 0.596 RESID 193 (N): H 8.491 8.491 8.559 -0.068 RESID 194 (A): N 123.573 123.573 125.152 -1.579 RESID 194 (A): HA 4.610 4.610 4.431 0.179 RESID 194 (A): C 177.967 177.967 176.092 1.875 RESID 194 (A): CA 50.876 50.876 50.733 0.144 RESID 194 (A): CB 20.142 20.142 20.811 -0.669 RESID 194 (A): H 8.028 8.028 7.941 0.087 RESID 195 (L): N 120.688 120.688 121.309 -0.621 RESID 195 (L): HA 4.538 4.538 4.637 -0.099 RESID 195 (L): C 175.857 175.857 175.494 0.363 RESID 195 (L): CA 53.843 53.843 53.992 -0.149 RESID 195 (L): CB 44.325 44.325 44.196 0.129 RESID 195 (L): H 8.592 8.592 8.362 0.230 RESID 196 (E): N 125.671 125.671 124.930 0.741 RESID 196 (E): HA 4.751 4.751 4.565 0.186 RESID 196 (E): C 175.517 175.517 175.437 0.080 RESID 196 (E): CA 54.873 54.873 56.267 -1.394 RESID 196 (E): CB 30.224 30.224 31.631 -1.407 RESID 196 (E): H 9.179 9.179 8.987 0.192 RESID 197 (E): N 126.907 126.907 126.159 0.748 RESID 197 (E): HA 2.522 2.522 4.360 -1.838 RESID 197 (E): C 175.709 175.709 176.841 -1.132 RESID 197 (E): CA 58.585 58.585 57.621 0.964 RESID 197 (E): CB 30.408 30.408 30.809 -0.401 RESID 197 (E): H 7.843 7.843 8.662 -0.819 RESID 198 (E): N 113.112 113.112 119.105 -5.993 RESID 198 (E): HA 3.993 3.993 4.347 -0.354 RESID 198 (E): C 176.498 176.498 176.173 0.325 RESID 198 (E): CA 56.136 56.136 56.579 -0.443 RESID 198 (E): CB 29.577 29.577 29.585 -0.008 RESID 198 (E): H 8.501 8.501 8.416 0.085 RESID 199 (S): N 114.023 114.023 115.069 -1.046 RESID 199 (S): HA 4.401 4.401 4.703 -0.302 RESID 199 (S): C 177.207 177.207 174.424 2.783 RESID 199 (S): CA 57.608 57.608 56.726 0.882 RESID 199 (S): CB 64.481 64.481 64.873 -0.392 RESID 199 (S): H 7.582 7.582 7.692 -0.110 RESID 200 (R): HA 4.259 4.259 4.219 0.040 RESID 200 (R): C 177.821 177.821 177.003 0.818 RESID 200 (R): CA 58.348 58.348 57.254 1.094 RESID 200 (R): CB 29.678 29.678 30.250 -0.572 RESID 201 (G): N 105.077 105.077 104.715 0.362 RESID 201 (G): C 174.646 174.646 174.868 -0.222 RESID 201 (G): CA 44.950 44.950 44.495 0.455 RESID 201 (G): H 8.590 8.590 8.264 0.326 RESID 202 (F): N 122.148 122.148 123.603 -1.455 RESID 202 (F): HA 4.500 4.500 4.835 -0.335 RESID 202 (F): C 172.781 172.781 174.428 -1.647 RESID 202 (F): CA 62.397 62.397 60.722 1.675 RESID 202 (F): CB 36.737 36.737 37.914 -1.177 RESID 202 (F): H 7.728 7.728 8.059 -0.331 RESID 203 (P): HA 3.841 3.841 4.204 -0.363 RESID 203 (P): C 178.972 178.972 178.724 0.248 RESID 203 (P): CA 66.509 66.509 65.680 0.829 RESID 203 (P): CB 30.921 30.921 31.201 -0.280 RESID 204 (T): N 111.604 111.604 115.057 -3.453 RESID 204 (T): HA 4.007 4.007 3.803 0.204 RESID 204 (T): C 176.296 176.296 176.468 -0.172 RESID 204 (T): CA 65.322 65.322 67.629 -2.307 RESID 204 (T): CB 68.767 68.767 68.446 0.321 RESID 204 (T): H 7.187 7.187 8.155 -0.968 RESID 205 (Q): N 122.378 122.378 119.952 2.426 RESID 205 (Q): HA 3.872 3.872 3.713 0.159 RESID 205 (Q): C 178.210 178.210 178.083 0.127 RESID 205 (Q): CA 58.788 58.788 58.793 -0.005 RESID 205 (Q): CB 28.369 28.369 28.327 0.042 RESID 205 (Q): H 7.980 7.980 7.469 0.511 RESID 206 (V): N 118.057 118.057 118.944 -0.887 RESID 206 (V): HA 3.007 3.007 2.537 0.470 RESID 206 (V): C 177.447 177.447 177.966 -0.519 RESID 206 (V): CA 66.858 66.858 65.832 1.026 RESID 206 (V): CB 31.341 31.341 30.736 0.605 RESID 206 (V): H 7.762 7.762 7.289 0.473 RESID 207 (E): N 116.714 116.714 117.824 -1.110 RESID 207 (E): HA 3.834 3.834 3.712 0.122 RESID 207 (E): C 178.298 178.298 177.390 0.908 RESID 207 (E): CA 58.871 58.871 58.576 0.295 RESID 207 (E): CB 29.666 29.666 29.552 0.114 RESID 207 (E): H 7.250 7.250 7.621 -0.371 RESID 208 (R): N 115.850 115.850 118.470 -2.620 RESID 208 (R): HA 3.965 3.965 3.972 -0.007 RESID 208 (R): C 178.192 178.192 178.778 -0.586 RESID 208 (R): CA 58.301 58.301 58.334 -0.033 RESID 208 (R): CB 30.529 30.529 30.340 0.189 RESID 208 (R): H 7.682 7.682 7.640 0.042 RESID 209 (I): N 117.625 117.625 118.011 -0.386 RESID 209 (I): HA 3.590 3.590 3.453 0.137 RESID 209 (I): C 177.825 177.825 176.367 1.458 RESID 209 (I): CA 63.884 63.884 63.898 -0.014 RESID 209 (I): CB 38.937 38.937 37.401 1.536 RESID 209 (I): H 7.666 7.666 7.827 -0.161 RESID 210 (F): N 117.262 117.262 116.843 0.419 RESID 210 (F): HA 3.326 3.326 2.984 0.342 RESID 210 (F): C 176.470 176.470 173.743 2.727 RESID 210 (F): CA 57.305 57.305 54.637 2.668 RESID 210 (F): CB 36.280 36.280 35.734 0.546 RESID 210 (F): H 7.261 7.261 6.384 0.877 RESID 211 (Q): N 121.574 121.574 120.183 1.391 RESID 211 (Q): HA 4.387 4.387 4.659 -0.272 RESID 211 (Q): C 177.577 177.577 175.749 1.828 RESID 211 (Q): CA 55.401 55.401 53.900 1.501 RESID 211 (Q): CB 30.834 30.834 31.895 -1.060 RESID 211 (Q): H 7.556 7.556 7.495 0.061 RESID 212 (E): N 128.757 128.757 124.695 4.062 RESID 212 (E): HA 4.370 4.370 4.160 0.210 RESID 212 (E): C 178.432 178.432 178.071 0.361 RESID 212 (E): CA 59.697 59.697 60.571 -0.874 RESID 212 (E): CB 29.498 29.498 29.344 0.154 RESID 212 (E): H 9.446 9.446 9.129 0.317 RESID 213 (S): N 112.711 112.711 113.711 -1.000 RESID 213 (S): HA 4.218 4.218 4.273 -0.055 RESID 213 (S): C 177.218 177.218 176.633 0.585 RESID 213 (S): CA 61.335 61.335 61.382 -0.047 RESID 213 (S): CB 61.683 61.683 62.547 -0.864 RESID 213 (S): H 9.131 9.131 8.732 0.399 RESID 214 (V): N 124.019 124.019 120.560 3.459 RESID 214 (V): HA 3.996 3.996 4.135 -0.139 RESID 214 (V): C 177.443 177.443 177.202 0.241 RESID 214 (V): CA 65.703 65.703 63.694 2.009 RESID 214 (V): CB 32.043 32.043 32.092 -0.049 RESID 214 (V): H 6.995 6.995 8.263 -1.268 RESID 215 (Y): N 120.541 120.541 122.880 -2.339 RESID 215 (Y): HA 3.784 3.784 4.184 -0.400 RESID 215 (Y): C 176.586 176.586 177.318 -0.732 RESID 215 (Y): CA 62.223 62.223 60.084 2.139 RESID 215 (Y): CB 37.549 37.549 38.025 -0.476 RESID 215 (Y): H 8.264 8.264 8.867 -0.603 RESID 216 (K): N 116.192 116.192 118.375 -2.183 RESID 216 (K): HA 3.807 3.807 3.791 0.016 RESID 216 (K): C 179.735 179.735 179.097 0.638 RESID 216 (K): CA 59.393 59.393 60.041 -0.648 RESID 216 (K): CB 32.062 32.062 31.501 0.561 RESID 216 (K): H 8.624 8.624 8.549 0.075 RESID 217 (T): N 117.779 117.779 116.978 0.801 RESID 217 (T): HA 3.982 3.982 3.862 0.120 RESID 217 (T): C 176.848 176.848 176.774 0.074 RESID 217 (T): CA 66.991 66.991 66.331 0.660 RESID 217 (T): CB 68.827 68.827 68.713 0.114 RESID 217 (T): H 7.903 7.903 8.012 -0.109 RESID 218 (Q): N 121.033 121.033 119.755 1.278 RESID 218 (Q): HA 4.433 4.433 3.906 0.527 RESID 218 (Q): C 177.595 177.595 178.485 -0.890 RESID 218 (Q): CA 58.005 58.005 59.038 -1.033 RESID 218 (Q): H 8.594 8.594 7.767 0.827 RESID 219 (Q): N 120.078 120.078 118.484 1.594 RESID 219 (Q): HA 2.580 2.580 4.170 -1.591 RESID 219 (Q): C 177.808 177.808 178.502 -0.694 RESID 219 (Q): CA 58.582 58.582 58.575 0.007 RESID 219 (Q): CB 28.480 28.480 27.849 0.631 RESID 219 (Q): H 8.707 8.707 8.533 0.174 RESID 220 (T): N 115.867 115.867 116.010 -0.143 RESID 220 (T): HA 3.797 3.797 4.158 -0.361 RESID 220 (T): C 175.779 175.779 176.256 -0.477 RESID 220 (T): CA 66.862 66.862 66.549 0.313 RESID 220 (T): CB 68.842 68.842 68.762 0.080 RESID 220 (T): H 7.714 7.714 8.295 -0.581 RESID 221 (I): N 122.715 122.715 122.074 0.641 RESID 221 (I): HA 3.736 3.736 4.016 -0.280 RESID 221 (I): C 179.258 179.258 176.981 2.277 RESID 221 (I): CA 64.899 64.899 64.436 0.464 RESID 221 (I): CB 38.134 38.134 38.156 -0.022 RESID 221 (I): H 7.260 7.260 8.003 -0.743 RESID 222 (W): N 124.800 124.800 122.409 2.391 RESID 222 (W): HA 3.177 3.177 4.235 -1.058 RESID 222 (W): C 177.809 177.809 177.070 0.739 RESID 222 (W): CA 61.153 61.153 61.242 -0.089 RESID 222 (W): CB 26.892 26.892 29.665 -2.773 RESID 222 (W): H 8.346 8.346 8.559 -0.213 RESID 223 (K): N 119.636 119.636 116.637 2.999 RESID 223 (K): HA 2.986 2.986 3.963 -0.977 RESID 223 (K): C 178.715 178.715 177.760 0.955 RESID 223 (K): CA 59.402 59.402 58.419 0.983 RESID 223 (K): CB 32.206 32.206 32.197 0.009 RESID 223 (K): H 8.452 8.452 7.575 0.877 RESID 224 (E): N 117.296 117.296 118.965 -1.669 RESID 224 (E): HA 4.000 4.000 4.237 -0.237 RESID 224 (E): C 178.927 178.927 177.915 1.012 RESID 224 (E): CA 58.614 58.614 58.519 0.095 RESID 224 (E): CB 29.631 29.631 29.811 -0.180 RESID 224 (E): H 7.671 7.671 7.756 -0.085 RESID 225 (T): N 112.447 112.447 114.761 -2.314 RESID 225 (T): HA 4.154 4.154 4.138 0.016 RESID 225 (T): C 176.056 176.056 176.135 -0.079 RESID 225 (T): CA 64.515 64.515 65.565 -1.050 RESID 225 (T): CB 69.687 69.687 68.803 0.884 RESID 225 (T): H 7.949 7.949 8.299 -0.350 RESID 226 (R): N 120.816 120.816 118.219 2.597 RESID 226 (R): HA 4.017 4.017 4.133 -0.116 RESID 226 (R): C 177.150 177.150 177.795 -0.645 RESID 226 (R): CA 56.576 56.576 58.153 -1.577 RESID 226 (R): CB 29.396 29.396 29.512 -0.116 RESID 226 (R): H 7.706 7.706 8.006 -0.300 RESID 227 (N): N 117.114 117.114 120.076 -2.962 RESID 227 (N): HA 4.503 4.503 4.639 -0.136 RESID 227 (N): C 175.792 175.792 177.083 -1.291 RESID 227 (N): CA 54.251 54.251 55.731 -1.480 RESID 227 (N): CB 38.374 38.374 39.559 -1.185 RESID 227 (N): H 7.918 7.918 7.734 0.184 RESID 228 (M): N 118.843 118.843 118.061 0.782 RESID 228 (M): HA 4.364 4.364 4.112 0.252 RESID 228 (M): C 176.832 176.832 178.416 -1.584 RESID 228 (M): CA 56.543 56.543 59.133 -2.590 RESID 228 (M): CB 32.819 32.819 32.295 0.524 RESID 228 (M): H 7.867 7.867 7.829 0.038 RESID 229 (V): N 119.761 119.761 116.484 3.277 RESID 229 (V): HA 3.970 3.970 3.971 -0.001 RESID 229 (V): C 176.577 176.577 178.154 -1.577 RESID 229 (V): CA 63.330 63.330 66.040 -2.710 RESID 229 (V): CB 32.487 32.487 30.948 1.539 RESID 229 (V): H 7.869 7.869 7.615 0.254 RESID 230 (Q): N 122.017 122.017 118.675 3.342 RESID 230 (Q): HA 4.254 4.254 4.104 0.150 RESID 230 (Q): CA 56.242 56.242 58.060 -1.818 RESID 230 (Q): CB 29.082 29.082 28.567 0.515 RESID 230 (Q): H 8.268 8.268 7.627 0.641 RESID 231 (R): HA 4.303 4.303 4.445 -0.142 RESID 231 (R): C 176.603 176.603 176.855 -0.252 RESID 231 (R): CA 56.628 56.628 57.452 -0.824 RESID 232 (Q): N 118.383 118.383 116.898 1.485 RESID 232 (Q): HA 4.229 4.229 4.501 -0.272 RESID 232 (Q): C 175.761 175.761 174.276 1.485 RESID 232 (Q): CA 56.467 56.467 55.773 0.694 RESID 232 (Q): CB 28.828 28.828 30.143 -1.315 RESID 232 (Q): H 8.440 8.440 8.058 0.382 RESID 233 (F): N 120.873 120.873 119.444 1.429 RESID 233 (F): HA 4.622 4.622 4.581 0.041 RESID 233 (F): C 174.973 174.973 172.896 2.077 RESID 233 (F): CA 57.700 57.700 57.455 0.245 RESID 233 (F): CB 39.624 39.624 42.278 -2.654 RESID 233 (F): H 8.246 8.246 7.956 0.290 RESID 234 (I): N 123.474 123.474 120.101 3.373 RESID 234 (I): HA 4.104 4.104 4.467 -0.363 RESID 234 (I): C 174.487 174.487 175.145 -0.658 RESID 234 (I): CA 60.915 60.915 59.485 1.430 RESID 234 (I): CB 38.948 38.948 40.975 -2.027 RESID 234 (I): H 7.993 7.993 7.565 0.428 N HA C CA CB H RESID 72 (L): 1.326 0.043 0.216 -0.938 0.365 0.341 RESID 73 (G): 3.251 ----- 0.558 0.139 ----- 0.174 RESID 74 (S): 0.224 -0.209 1.507 0.780 -0.647 0.549 RESID 75 (E): 0.063 -0.240 0.883 0.404 -0.732 -0.024 RESID 76 (E): -0.775 -0.294 0.985 0.464 -0.231 -0.138 RESID 77 (V): -1.533 -0.164 -0.288 0.599 -0.364 -0.012 RESID 78 (F): 7.427 -0.646 0.487 -0.517 0.060 0.294 RESID 79 (L): 7.338 0.155 -0.802 -0.895 -0.155 0.347 RESID 80 (K): -7.335 0.045 -0.275 1.268 -2.013 0.304 RESID 81 (F): -7.009 1.559 -0.643 -1.331 2.276 -0.871 RESID 82 (V): ----- 0.270 2.505 1.052 2.399 -0.081 RESID 83 (I): 0.979 0.735 0.170 0.853 -0.190 1.265 RESID 84 (L): 2.416 0.807 0.054 0.413 2.320 1.852 RESID 85 (H): ----- 0.790 -1.167 -0.965 3.609 1.139 RESID 86 (A): 0.178 -0.151 4.813 1.272 -2.115 1.266 RESID 87 (E): 10.273 -0.085 3.405 2.562 -0.168 1.154 RESID 88 (D): -2.052 0.114 -0.228 0.619 -0.287 0.712 RESID 89 (D): -1.420 0.580 -0.580 -0.054 2.103 -0.610 RESID 90 (T): 3.436 0.029 -1.121 3.651 0.308 -0.329 RESID 91 (D): 0.072 -0.070 1.208 0.764 -1.229 0.125 RESID 92 (E): 2.950 0.527 -0.030 -1.232 0.397 -0.218 RESID 93 (A): -0.189 -0.435 -0.346 0.896 -0.673 0.483 RESID 94 (L): -1.270 -0.382 0.399 0.249 0.721 0.759 RESID 95 (R): 0.810 -0.018 1.507 1.445 -0.102 -0.524 RESID 96 (V): 2.641 -0.429 0.056 1.242 -0.652 0.522 RESID 97 (Q): 1.822 -0.290 -0.852 1.352 -0.063 0.975 RESID 98 (N): -0.731 -0.076 -0.459 0.339 -1.214 -0.044 RESID 99 (L): 3.361 -0.098 1.123 1.125 0.670 0.006 RESID 100 (L): -2.617 -0.391 0.784 0.690 -0.513 -0.545 RESID 101 (Q): -3.144 -0.212 0.509 1.042 1.632 0.570 RESID 102 (D): -1.602 -0.035 0.560 1.863 -1.919 1.621 RESID 103 (D): -1.006 0.385 0.903 0.083 -0.702 -0.539 RESID 104 (F): -4.920 -0.001 -0.197 0.087 -0.103 -0.525 RESID 105 (G): 0.946 ----- 0.078 2.380 ----- -0.914 RESID 106 (I): 0.527 0.016 -2.755 -0.594 1.706 -0.038 RESID 107 (K): -3.526 -0.226 ----- 0.571 1.629 -0.250 RESID 108 (P): ----- 0.138 -1.414 -0.308 2.272 ----- RESID 109 (G): -0.915 ----- -1.655 -0.546 ----- -0.563 RESID 110 (I): -10.905 0.269 0.436 1.080 0.950 -0.465 RESID 111 (I): -4.893 1.036 2.142 -0.019 -0.789 0.335 RESID 112 (F): 3.889 -0.187 1.538 2.560 0.569 1.744 RESID 113 (A): ----- -0.172 ----- 1.074 1.060 1.144 RESID 114 (E): ----- 0.076 -0.116 -0.161 -0.067 0.281 RESID 115 (M): -1.709 -0.008 0.416 1.171 -0.932 -0.018 RESID 116 (P): ----- -0.079 1.031 0.893 -0.397 ----- RESID 117 (H): ----- -0.091 0.309 0.170 -2.077 -0.152 RESID 118 (G): 0.291 ----- ----- 1.020 ----- 0.029 RESID 119 (R): -1.261 ----- ----- ----- ----- -0.013 RESID 120 (Q): ----- ----- ----- ----- 0.758 -0.150 RESID 121 (H): ----- -0.091 ----- 1.936 -0.517 ----- RESID 122 (L): 5.760 -0.335 ----- 1.548 0.937 -0.357 RESID 123 (Q): 0.646 ----- ----- ----- 1.210 0.069 RESID 124 (N): ----- -0.672 ----- ----- ----- ----- RESID 125 (L): ----- -1.082 1.402 0.338 -1.341 ----- RESID 126 (D): 3.701 -0.105 2.574 2.156 -0.260 -0.644 RESID 127 (D): ----- 0.037 ----- 0.220 -1.485 ----- RESID 128 (A): ----- -0.342 ----- -0.197 -0.065 ----- RESID 129 (V): -0.362 1.279 ----- -0.155 2.050 -0.111 RESID 130 (N): ----- -0.909 ----- ----- 0.560 -0.812 RESID 131 (G): ----- ----- -0.261 0.166 ----- ----- RESID 132 (S): -1.514 -0.066 -0.868 -1.573 0.826 -0.063 RESID 133 (A): -2.248 -0.229 1.540 0.568 -0.962 -1.678 RESID 134 (W): 0.464 0.495 2.105 2.534 -1.126 0.116 RESID 135 (T): 13.237 0.105 0.165 1.257 -1.825 0.688 RESID 136 (I): 4.257 -0.198 0.258 -0.868 0.045 1.378 RESID 137 (L): -0.383 -0.008 -2.159 -0.370 -1.850 -0.122 RESID 138 (L): 0.318 0.053 -2.452 0.429 1.365 -0.009 RESID 139 (L): -2.577 -0.632 -2.326 1.576 -0.542 -0.108 RESID 140 (T): -1.799 0.221 0.936 -0.277 1.681 -0.580 RESID 141 (E): 0.924 -0.079 1.820 -0.070 -0.981 0.631 RESID 142 (N): 0.679 -0.123 -0.135 1.167 -0.598 -0.068 RESID 143 (F): -2.519 0.063 1.321 1.274 0.521 -0.334 RESID 144 (L): -1.476 0.046 -1.418 -0.283 1.266 0.605 RESID 145 (R): -0.281 0.058 -1.643 0.597 2.252 -0.141 RESID 146 (D): -6.427 0.391 -0.806 -1.709 1.464 0.717 RESID 147 (T): 2.688 0.476 0.406 0.734 0.428 -0.160 RESID 148 (W): -2.210 0.210 -1.274 -0.743 1.341 -0.090 RESID 149 (C): -6.151 0.165 -2.551 -3.934 -0.211 -0.243 RESID 150 (N): -1.063 0.752 -2.228 -3.271 2.174 -0.491 RESID 151 (F): 4.303 -1.047 ----- 4.139 -0.390 -0.630 RESID 152 (Q): -10.234 -0.140 -1.992 -1.005 -0.763 -0.175 RESID 153 (F): -1.123 -0.152 -0.746 -0.179 -2.728 -0.813 RESID 154 (Y): 0.611 0.064 -0.331 2.240 -0.793 -0.613 RESID 155 (T): -2.204 -0.303 0.930 2.699 0.921 0.363 RESID 156 (S): 3.673 0.362 1.037 1.422 0.053 1.578 RESID 157 (L): 2.178 -0.495 0.376 2.189 -0.971 0.208 RESID 158 (M): -3.338 0.840 2.384 -1.186 ----- 0.839 RESID 159 (N): 3.187 -0.100 1.421 2.015 -1.992 0.784 RESID 160 (S): -0.957 0.270 4.216 0.460 -0.881 0.213 RESID 161 (V): 6.766 -0.215 0.136 2.382 0.534 1.537 RESID 162 (N): -1.711 0.230 -1.589 -0.783 0.081 0.307 RESID 163 (R): 0.047 0.282 0.845 1.006 0.784 0.187 RESID 164 (Q): -2.435 0.627 -0.268 -2.443 0.943 0.666 RESID 165 (H): 11.328 -0.627 2.094 2.724 1.503 -0.503 RESID 166 (K): 6.255 -0.467 -0.192 4.598 -0.317 0.365 RESID 167 (Y): -2.813 0.728 -3.559 -2.771 0.825 1.319 RESID 168 (N): 9.061 -0.014 0.357 0.883 2.560 0.865 RESID 169 (S): 1.368 0.061 -0.747 0.721 -0.985 -0.701 RESID 170 (V): -3.742 0.162 0.274 -1.643 -0.136 -0.448 RESID 171 (I): -0.626 -0.089 0.683 -0.693 -0.007 -0.133 RESID 172 (P): ----- -0.174 -1.655 0.280 1.360 ----- RESID 173 (M): -3.139 0.392 -1.068 -1.120 0.683 0.975 RESID 174 (R): 4.043 0.026 0.229 0.066 -0.507 0.228 RESID 175 (P): ----- 0.253 -0.770 -0.244 0.506 ----- RESID 176 (L): -5.266 -0.753 -0.722 1.568 3.274 -0.083 RESID 177 (N): -7.934 0.146 -2.308 -1.803 1.081 -1.285 RESID 178 (N): 0.947 -0.672 ----- 2.329 -1.629 1.019 RESID 179 (P): ----- 0.031 1.973 0.181 -1.145 ----- RESID 180 (L): -0.807 -0.383 -0.568 0.565 -0.626 -0.313 RESID 181 (P): ----- -0.344 1.102 1.097 0.030 ----- RESID 182 (R): 4.021 -0.217 1.444 1.361 0.535 0.515 RESID 183 (E): -1.253 0.077 -0.295 0.188 -0.648 1.237 RESID 184 (R): -1.016 -0.222 -0.395 0.339 0.112 -0.336 RESID 185 (T): 1.182 -0.661 -0.399 2.539 -0.276 -0.271 RESID 186 (P): ----- -0.159 ----- 1.205 0.906 ----- RESID 187 (F): 6.270 -0.190 2.611 2.619 1.237 0.962 RESID 188 (A): -3.406 -0.417 -0.956 0.634 -0.786 1.517 RESID 189 (L): -8.383 0.270 -1.341 -3.144 0.405 -0.466 RESID 190 (Q): -0.029 -0.225 0.166 0.472 -0.858 -1.001 RESID 191 (T): -1.994 -0.322 -0.337 0.117 -0.618 -0.338 RESID 192 (I): -1.240 -0.211 0.455 1.125 -1.513 0.006 RESID 193 (N): 1.040 -0.133 -0.608 0.842 0.596 -0.068 RESID 194 (A): -1.579 0.179 1.875 0.144 -0.669 0.087 RESID 195 (L): -0.621 -0.099 0.363 -0.149 0.129 0.230 RESID 196 (E): 0.741 0.186 0.080 -1.394 -1.407 0.192 RESID 197 (E): 0.748 -1.838 -1.132 0.964 -0.401 -0.819 RESID 198 (E): -5.993 -0.354 0.325 -0.443 -0.008 0.085 RESID 199 (S): -1.046 -0.302 2.783 0.882 -0.392 -0.110 RESID 200 (R): ----- 0.040 0.818 1.094 -0.572 ----- RESID 201 (G): 0.362 ----- -0.222 0.455 ----- 0.326 RESID 202 (F): -1.455 -0.335 -1.647 1.675 -1.177 -0.331 RESID 203 (P): ----- -0.363 0.248 0.829 -0.280 ----- RESID 204 (T): -3.453 0.204 -0.172 -2.307 0.321 -0.968 RESID 205 (Q): 2.426 0.159 0.127 -0.005 0.042 0.511 RESID 206 (V): -0.887 0.470 -0.519 1.026 0.605 0.473 RESID 207 (E): -1.110 0.122 0.908 0.295 0.114 -0.371 RESID 208 (R): -2.620 -0.007 -0.586 -0.033 0.189 0.042 RESID 209 (I): -0.386 0.137 1.458 -0.014 1.536 -0.161 RESID 210 (F): 0.419 0.342 2.727 2.668 0.546 0.877 RESID 211 (Q): 1.391 -0.272 1.828 1.501 -1.060 0.061 RESID 212 (E): 4.062 0.210 0.361 -0.874 0.154 0.317 RESID 213 (S): -1.000 -0.055 0.585 -0.047 -0.864 0.399 RESID 214 (V): 3.459 -0.139 0.241 2.009 -0.049 -1.268 RESID 215 (Y): -2.339 -0.400 -0.732 2.139 -0.476 -0.603 RESID 216 (K): -2.183 0.016 0.638 -0.648 0.561 0.075 RESID 217 (T): 0.801 0.120 0.074 0.660 0.114 -0.109 RESID 218 (Q): 1.278 0.527 -0.890 -1.033 ----- 0.827 RESID 219 (Q): 1.594 -1.591 -0.694 0.007 0.631 0.174 RESID 220 (T): -0.143 -0.361 -0.477 0.313 0.080 -0.581 RESID 221 (I): 0.641 -0.280 2.277 0.464 -0.022 -0.743 RESID 222 (W): 2.391 -1.058 0.739 -0.089 -2.773 -0.213 RESID 223 (K): 2.999 -0.977 0.955 0.983 0.009 0.877 RESID 224 (E): -1.669 -0.237 1.012 0.095 -0.180 -0.085 RESID 225 (T): -2.314 0.016 -0.079 -1.050 0.884 -0.350 RESID 226 (R): 2.597 -0.116 -0.645 -1.577 -0.116 -0.300 RESID 227 (N): -2.962 -0.136 -1.291 -1.480 -1.185 0.184 RESID 228 (M): 0.782 0.252 -1.584 -2.590 0.524 0.038 RESID 229 (V): 3.277 -0.001 -1.577 -2.710 1.539 0.254 RESID 230 (Q): 3.342 0.150 ----- -1.818 0.515 0.641 RESID 231 (R): ----- -0.142 -0.252 -0.824 ----- ----- RESID 232 (Q): 1.485 -0.272 1.485 0.694 -1.315 0.382 RESID 233 (F): 1.429 0.041 2.077 0.245 -2.654 0.290 RESID 234 (I): 3.373 -0.363 -0.658 1.430 -2.027 0.428 DATA CS_STAT_INFO N RMS: 3.715 ppm Count: 140 Average Difference: -0.068 +/- 3.727 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 167 Average Difference: 0.061 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 1.365 ppm Count: 147 Average Difference: -0.157 +/- 1.360 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 159 Average Difference: -0.391 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 153 Average Difference: -0.031 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 147 Average Difference: -0.119 +/- 0.652 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.542 -0.074 RESID 71 (P): C 176.962 176.962 176.066 0.896 RESID 71 (P): CA 63.105 63.105 62.449 0.656 RESID 71 (P): CB 32.338 32.338 32.474 -0.136 RESID 72 (L): N 122.020 122.020 123.935 -1.915 RESID 72 (L): HA 4.351 4.351 4.275 0.076 RESID 72 (L): C 177.920 177.920 177.827 0.093 RESID 72 (L): CA 55.418 55.418 54.973 0.445 RESID 72 (L): CB 42.186 42.186 42.698 -0.512 RESID 72 (L): H 8.595 8.595 8.350 0.245 RESID 73 (G): N 110.197 110.197 114.064 -3.867 RESID 73 (G): C 174.348 174.348 175.144 -0.796 RESID 73 (G): CA 45.334 45.334 45.551 -0.217 RESID 73 (G): H 8.542 8.542 8.674 -0.132 RESID 74 (S): N 115.475 115.475 116.689 -1.214 RESID 74 (S): HA 4.450 4.450 4.372 0.078 RESID 74 (S): C 174.565 174.565 175.094 -0.529 RESID 74 (S): CA 58.570 58.570 58.691 -0.120 RESID 74 (S): CB 63.898 63.898 63.804 0.094 RESID 74 (S): H 8.229 8.229 8.567 -0.338 RESID 75 (E): N 122.107 122.107 120.607 1.500 RESID 75 (E): HA 4.368 4.368 4.497 -0.130 RESID 75 (E): C 176.281 176.281 174.783 1.498 RESID 75 (E): CA 56.552 56.552 56.097 0.455 RESID 75 (E): CB 30.276 30.276 31.456 -1.180 RESID 75 (E): H 8.566 8.566 7.808 0.758 RESID 76 (E): N 122.031 122.031 125.458 -3.427 RESID 76 (E): HA 4.438 4.438 4.943 -0.505 RESID 76 (E): C 175.709 175.709 175.090 0.619 RESID 76 (E): CA 56.644 56.644 55.772 0.872 RESID 76 (E): CB 30.639 30.639 31.477 -0.838 RESID 76 (E): H 8.454 8.454 8.700 -0.246 RESID 77 (V): N 121.821 121.821 123.871 -2.050 RESID 77 (V): HA 4.201 4.201 4.386 -0.185 RESID 77 (V): C 173.726 173.726 174.329 -0.603 RESID 77 (V): CA 61.275 61.275 61.057 0.218 RESID 77 (V): CB 34.463 34.463 33.876 0.587 RESID 77 (V): H 8.307 8.307 8.421 -0.114 RESID 78 (F): N 127.881 127.881 122.319 5.562 RESID 78 (F): HA 3.830 3.830 4.459 -0.629 RESID 78 (F): C 175.289 175.289 174.809 0.480 RESID 78 (F): CA 55.571 55.571 57.215 -1.644 RESID 78 (F): CB 38.141 38.141 38.905 -0.764 RESID 78 (F): H 8.450 8.450 8.501 -0.051 RESID 79 (L): N 128.836 128.836 120.598 8.238 RESID 79 (L): HA 3.882 3.882 3.925 -0.043 RESID 79 (L): C 176.524 176.524 175.983 0.541 RESID 79 (L): CA 54.976 54.976 56.188 -1.212 RESID 79 (L): CB 42.313 42.313 42.602 -0.289 RESID 79 (L): H 7.563 7.563 7.513 0.050 RESID 80 (K): N 117.990 117.990 121.578 -3.588 RESID 80 (K): HA 4.242 4.242 4.346 -0.104 RESID 80 (K): C 175.996 175.996 175.685 0.311 RESID 80 (K): CA 60.912 60.912 57.442 3.470 RESID 80 (K): CB 32.044 32.044 35.413 -3.369 RESID 80 (K): H 8.391 8.391 8.232 0.159 RESID 81 (F): N 106.529 106.529 114.696 -8.167 RESID 81 (F): HA 6.391 6.391 4.655 1.736 RESID 81 (F): C 172.583 172.583 172.711 -0.128 RESID 81 (F): CA 55.220 55.220 57.087 -1.867 RESID 81 (F): CB 42.967 42.967 40.572 2.394 RESID 81 (F): H 6.761 6.761 7.563 -0.802 RESID 82 (V): HA 4.995 4.995 4.124 0.871 RESID 82 (V): C 176.693 176.693 174.135 2.558 RESID 82 (V): CA 60.222 60.222 59.578 0.644 RESID 82 (V): CB 36.508 36.508 34.626 1.882 RESID 82 (V): H 7.792 7.792 7.951 -0.159 RESID 83 (I): N 124.817 124.817 124.330 0.487 RESID 83 (I): HA 4.943 4.943 4.211 0.732 RESID 83 (I): C 174.354 174.354 174.107 0.247 RESID 83 (I): CA 60.694 60.694 60.019 0.675 RESID 83 (I): CB 38.611 38.611 38.411 0.200 RESID 83 (I): H 9.025 9.025 7.935 1.090 RESID 84 (L): N 132.312 132.312 128.641 3.671 RESID 84 (L): HA 4.667 4.667 4.215 0.452 RESID 84 (L): C 175.232 175.232 175.376 -0.144 RESID 84 (L): CA 55.291 55.291 55.032 0.259 RESID 84 (L): CB 42.706 42.706 41.819 0.887 RESID 84 (L): H 10.066 10.066 8.252 1.814 RESID 85 (H): HA 5.573 5.573 4.930 0.643 RESID 85 (H): C 172.642 172.642 173.376 -0.734 RESID 85 (H): CA 51.307 51.307 53.171 -1.864 RESID 85 (H): CB 34.598 34.598 32.126 2.472 RESID 85 (H): H 8.988 8.988 7.991 0.997 RESID 86 (A): N 123.524 123.524 121.949 1.575 RESID 86 (A): HA 4.543 4.543 4.714 -0.171 RESID 86 (A): C 181.404 181.404 177.647 3.757 RESID 86 (A): CA 51.443 51.443 50.146 1.297 RESID 86 (A): CB 18.995 18.995 21.696 -2.701 RESID 86 (A): H 9.436 9.436 8.212 1.224 RESID 87 (E): N 129.719 129.719 119.293 10.426 RESID 87 (E): HA 4.001 4.001 3.999 0.002 RESID 87 (E): C 179.956 179.956 176.519 3.437 RESID 87 (E): CA 61.029 61.029 58.759 2.270 RESID 87 (E): CB 29.373 29.373 29.464 -0.091 RESID 87 (E): H 9.922 9.922 8.972 0.950 RESID 88 (D): N 117.980 117.980 118.348 -0.368 RESID 88 (D): HA 4.695 4.695 4.690 0.005 RESID 88 (D): C 175.596 175.596 175.994 -0.398 RESID 88 (D): CA 56.427 56.427 55.857 0.570 RESID 88 (D): CB 40.671 40.671 41.377 -0.706 RESID 88 (D): H 9.212 9.212 8.365 0.847 RESID 89 (D): N 116.739 116.739 116.621 0.118 RESID 89 (D): HA 5.377 5.377 4.965 0.412 RESID 89 (D): C 175.723 175.723 175.839 -0.116 RESID 89 (D): CA 53.345 53.345 54.015 -0.670 RESID 89 (D): CB 41.907 41.907 41.543 0.364 RESID 89 (D): H 7.794 7.794 7.756 0.038 RESID 90 (T): N 118.331 118.331 114.254 4.077 RESID 90 (T): HA 3.307 3.307 3.394 -0.087 RESID 90 (T): C 174.378 174.378 175.082 -0.704 RESID 90 (T): CA 68.635 68.635 64.937 3.698 RESID 90 (T): CB 69.205 69.205 68.609 0.596 RESID 90 (T): H 7.605 7.605 8.010 -0.405 RESID 91 (D): N 119.419 119.419 119.356 0.063 RESID 91 (D): HA 4.367 4.367 4.324 0.043 RESID 91 (D): C 178.972 178.972 177.809 1.163 RESID 91 (D): CA 58.174 58.174 57.612 0.562 RESID 91 (D): CB 39.565 39.565 40.245 -0.680 RESID 91 (D): H 8.708 8.708 8.688 0.020 RESID 92 (E): N 124.598 124.598 122.441 2.157 RESID 92 (E): HA 4.626 4.626 3.993 0.633 RESID 92 (E): C 177.696 177.696 178.025 -0.329 RESID 92 (E): CA 57.870 57.870 58.985 -1.115 RESID 92 (E): CB 29.396 29.396 28.590 0.806 RESID 92 (E): H 7.833 7.833 8.272 -0.439 RESID 93 (A): N 121.509 121.509 120.821 0.688 RESID 93 (A): HA 3.799 3.799 4.145 -0.346 RESID 93 (A): C 178.965 178.965 179.196 -0.231 RESID 93 (A): CA 55.630 55.630 54.979 0.651 RESID 93 (A): CB 17.944 17.944 18.617 -0.673 RESID 93 (A): H 8.407 8.407 7.788 0.619 RESID 94 (L): N 119.066 119.066 119.554 -0.488 RESID 94 (L): HA 4.017 4.017 4.354 -0.337 RESID 94 (L): C 178.508 178.508 178.553 -0.045 RESID 94 (L): CA 57.768 57.768 57.481 0.287 RESID 94 (L): CB 42.130 42.130 41.191 0.939 RESID 94 (L): H 8.436 8.436 7.504 0.932 RESID 95 (R): N 120.555 120.555 119.941 0.614 RESID 95 (R): HA 3.992 3.992 4.056 -0.064 RESID 95 (R): C 180.277 180.277 179.085 1.192 RESID 95 (R): CA 60.067 60.067 58.763 1.304 RESID 95 (R): CB 29.175 29.175 29.466 -0.291 RESID 95 (R): H 7.856 7.856 8.518 -0.662 RESID 96 (V): N 120.718 120.718 119.234 1.484 RESID 96 (V): HA 3.524 3.524 3.808 -0.284 RESID 96 (V): C 176.850 176.850 177.262 -0.412 RESID 96 (V): CA 66.850 66.850 66.848 0.002 RESID 96 (V): CB 31.434 31.434 32.060 -0.626 RESID 96 (V): H 8.248 8.248 7.640 0.608 RESID 97 (Q): N 121.635 121.635 119.283 2.352 RESID 97 (Q): HA 3.792 3.792 4.000 -0.208 RESID 97 (Q): C 177.862 177.862 178.156 -0.294 RESID 97 (Q): CA 60.233 60.233 59.191 1.042 RESID 97 (Q): CB 27.897 27.897 27.666 0.231 RESID 97 (Q): H 8.973 8.973 7.995 0.978 RESID 98 (N): N 116.684 116.684 118.076 -1.392 RESID 98 (N): HA 4.526 4.526 4.571 -0.045 RESID 98 (N): C 176.429 176.429 177.153 -0.724 RESID 98 (N): CA 56.129 56.129 55.775 0.354 RESID 98 (N): CB 37.819 37.819 38.498 -0.679 RESID 98 (N): H 8.465 8.465 8.104 0.361 RESID 99 (L): N 122.785 122.785 119.533 3.252 RESID 99 (L): HA 4.342 4.342 4.236 0.106 RESID 99 (L): C 179.296 179.296 178.366 0.930 RESID 99 (L): CA 58.282 58.282 56.990 1.292 RESID 99 (L): CB 43.059 43.059 42.081 0.978 RESID 99 (L): H 8.140 8.140 7.951 0.189 RESID 100 (L): N 117.443 117.443 120.474 -3.031 RESID 100 (L): HA 4.004 4.004 4.222 -0.218 RESID 100 (L): C 179.062 179.062 178.901 0.161 RESID 100 (L): CA 58.304 58.304 57.621 0.683 RESID 100 (L): CB 41.189 41.189 41.977 -0.788 RESID 100 (L): H 8.371 8.371 8.644 -0.273 RESID 101 (Q): N 114.953 114.953 115.933 -0.980 RESID 101 (Q): HA 4.187 4.187 4.314 -0.127 RESID 101 (Q): C 177.814 177.814 175.451 2.363 RESID 101 (Q): CA 59.512 59.512 56.640 2.872 RESID 101 (Q): CB 29.994 29.994 27.301 2.693 RESID 101 (Q): H 8.531 8.531 7.885 0.646 RESID 102 (D): N 117.937 117.937 121.087 -3.150 RESID 102 (D): HA 4.532 4.532 4.512 0.020 RESID 102 (D): C 177.576 177.576 175.670 1.906 RESID 102 (D): CA 56.543 56.543 55.186 1.357 RESID 102 (D): CB 40.049 40.049 41.122 -1.073 RESID 102 (D): H 9.018 9.018 8.249 0.769 RESID 103 (D): N 118.802 118.802 120.307 -1.505 RESID 103 (D): HA 4.538 4.538 4.110 0.428 RESID 103 (D): C 178.115 178.115 177.400 0.715 RESID 103 (D): CA 56.612 56.612 56.501 0.111 RESID 103 (D): CB 39.856 39.856 40.531 -0.675 RESID 103 (D): H 7.950 7.950 8.229 -0.279 RESID 104 (F): N 112.778 112.778 114.614 -1.836 RESID 104 (F): HA 4.625 4.625 4.658 -0.033 RESID 104 (F): C 176.336 176.336 176.469 -0.133 RESID 104 (F): CA 58.303 58.303 57.123 1.180 RESID 104 (F): CB 40.282 40.282 40.646 -0.364 RESID 104 (F): H 7.181 7.181 7.212 -0.031 RESID 105 (G): N 108.053 108.053 109.483 -1.430 RESID 105 (G): C 174.593 174.593 174.552 0.041 RESID 105 (G): CA 47.237 47.237 44.948 2.289 RESID 105 (G): H 6.783 6.783 8.233 -1.450 RESID 106 (I): N 124.005 124.005 122.805 1.200 RESID 106 (I): HA 3.837 3.837 4.180 -0.343 RESID 106 (I): C 172.315 172.315 174.102 -1.787 RESID 106 (I): CA 60.252 60.252 59.950 0.302 RESID 106 (I): CB 36.494 36.494 35.208 1.286 RESID 106 (I): H 8.682 8.682 8.055 0.627 RESID 107 (K): N 121.927 121.927 125.881 -3.954 RESID 107 (K): HA 4.697 4.697 4.922 -0.225 RESID 107 (K): CA 53.101 53.101 52.549 0.552 RESID 107 (K): CB 35.257 35.257 32.762 2.495 RESID 107 (K): H 8.084 8.084 7.593 0.491 RESID 108 (P): HA 4.699 4.699 4.520 0.179 RESID 108 (P): C 174.803 174.803 176.022 -1.219 RESID 108 (P): CA 62.155 62.155 62.681 -0.526 RESID 108 (P): CB 34.658 34.658 32.451 2.207 RESID 109 (G): N 109.491 109.491 107.457 2.034 RESID 109 (G): C 171.469 171.469 172.593 -1.124 RESID 109 (G): CA 43.517 43.517 44.228 -0.712 RESID 109 (G): H 7.983 7.983 8.276 -0.293 RESID 110 (I): N 113.678 113.678 124.214 -10.536 RESID 110 (I): HA 4.804 4.804 4.438 0.366 RESID 110 (I): C 174.798 174.798 173.652 1.146 RESID 110 (I): CA 59.955 59.955 59.426 0.529 RESID 110 (I): CB 43.231 43.231 41.042 2.189 RESID 110 (I): H 7.176 7.176 8.302 -1.126 RESID 111 (I): N 115.809 115.809 118.840 -3.031 RESID 111 (I): HA 5.144 5.144 4.329 0.815 RESID 111 (I): C 177.098 177.098 175.220 1.878 RESID 111 (I): CA 60.036 60.036 59.660 0.376 RESID 111 (I): CB 38.631 38.631 39.953 -1.322 RESID 111 (I): H 8.371 8.371 7.993 0.378 RESID 112 (F): N 123.974 123.974 119.868 4.106 RESID 112 (F): HA 4.223 4.223 4.297 -0.074 RESID 112 (F): C 177.023 177.023 175.622 1.401 RESID 112 (F): CA 61.757 61.757 60.790 0.967 RESID 112 (F): CB 40.379 40.379 39.690 0.689 RESID 112 (F): H 9.410 9.410 7.948 1.462 RESID 113 (A): HA 4.164 4.164 4.409 -0.245 RESID 113 (A): CA 54.431 54.431 53.321 1.110 RESID 113 (A): CB 19.709 19.709 19.053 0.656 RESID 113 (A): H 9.707 9.707 7.951 1.756 RESID 114 (E): HA 4.380 4.380 4.411 -0.031 RESID 114 (E): C 176.521 176.521 176.734 -0.213 RESID 114 (E): CA 55.915 55.915 55.801 0.114 RESID 114 (E): CB 30.180 30.180 30.494 -0.314 RESID 114 (E): H 7.804 7.804 7.799 0.005 RESID 115 (M): N 121.325 121.325 121.634 -0.309 RESID 115 (M): HA 4.303 4.303 4.293 0.010 RESID 115 (M): C 173.968 173.968 174.493 -0.525 RESID 115 (M): CA 55.062 55.062 55.413 -0.351 RESID 115 (M): CB 31.976 31.976 33.306 -1.330 RESID 115 (M): H 7.514 7.514 7.520 -0.006 RESID 116 (P): HA 4.292 4.292 4.511 -0.219 RESID 116 (P): C 176.829 176.829 175.448 1.381 RESID 116 (P): CA 63.807 63.807 63.397 0.410 RESID 116 (P): CB 31.459 31.459 29.959 1.500 RESID 117 (H): HA 4.680 4.680 4.539 0.141 RESID 117 (H): C 175.685 175.685 174.588 1.097 RESID 117 (H): CA 55.391 55.391 55.394 -0.003 RESID 117 (H): CB 29.986 29.986 32.310 -2.324 RESID 117 (H): H 8.366 8.366 8.239 0.127 RESID 118 (G): N 108.899 108.899 110.598 -1.699 RESID 118 (G): CA 45.325 45.325 44.411 0.914 RESID 118 (G): H 8.450 8.450 8.264 0.186 RESID 119 (R): N 118.493 118.493 120.443 -1.950 RESID 119 (R): H 8.340 8.340 8.201 0.139 RESID 120 (Q): CB 29.683 29.683 29.281 0.402 RESID 120 (Q): H 7.925 7.925 8.388 -0.463 RESID 121 (H): HA 4.523 4.523 4.754 -0.231 RESID 121 (H): CA 56.604 56.604 54.842 1.762 RESID 121 (H): CB 30.351 30.351 30.264 0.087 RESID 122 (L): N 121.248 121.248 125.202 -3.954 RESID 122 (L): HA 4.217 4.217 4.394 -0.177 RESID 122 (L): CA 55.093 55.093 56.024 -0.931 RESID 122 (L): CB 41.911 41.911 42.749 -0.838 RESID 122 (L): H 7.991 7.991 8.572 -0.581 RESID 123 (Q): N 120.331 120.331 119.600 0.731 RESID 123 (Q): CB 29.674 29.674 30.373 -0.699 RESID 123 (Q): H 8.324 8.324 8.137 0.187 RESID 124 (N): HA 3.904 3.904 4.417 -0.513 RESID 125 (L): HA 3.585 3.585 4.477 -0.892 RESID 125 (L): C 178.480 178.480 177.219 1.261 RESID 125 (L): CA 57.197 57.197 56.925 0.272 RESID 125 (L): CB 40.425 40.425 42.231 -1.806 RESID 126 (D): N 118.356 118.356 118.487 -0.131 RESID 126 (D): HA 4.423 4.423 4.310 0.113 RESID 126 (D): C 179.291 179.291 177.030 2.261 RESID 126 (D): CA 57.729 57.729 56.719 1.010 RESID 126 (D): CB 40.101 40.101 39.280 0.821 RESID 126 (D): H 7.786 7.786 8.533 -0.747 RESID 127 (D): HA 4.535 4.535 4.393 0.142 RESID 127 (D): CA 56.882 56.882 57.274 -0.392 RESID 127 (D): CB 39.678 39.678 40.619 -0.941 RESID 128 (A): HA 3.996 3.996 4.147 -0.151 RESID 128 (A): CA 54.072 54.072 54.630 -0.559 RESID 128 (A): CB 18.621 18.621 18.725 -0.104 RESID 129 (V): N 113.952 113.952 113.083 0.869 RESID 129 (V): HA 5.338 5.338 3.888 1.450 RESID 129 (V): CA 62.445 62.445 63.864 -1.419 RESID 129 (V): CB 33.008 33.008 31.034 1.974 RESID 129 (V): H 7.791 7.791 7.279 0.512 RESID 130 (N): HA 4.230 4.230 4.976 -0.746 RESID 130 (N): CB 41.594 41.594 40.900 0.694 RESID 130 (N): H 7.120 7.120 7.838 -0.718 RESID 131 (G): C 172.482 172.482 173.642 -1.160 RESID 131 (G): CA 45.545 45.545 45.531 0.014 RESID 132 (S): N 111.392 111.392 113.564 -2.172 RESID 132 (S): HA 4.401 4.401 4.646 -0.245 RESID 132 (S): C 172.693 172.693 173.007 -0.314 RESID 132 (S): CA 55.450 55.450 57.306 -1.856 RESID 132 (S): CB 66.854 66.854 65.569 1.285 RESID 132 (S): H 7.189 7.189 7.649 -0.460 RESID 133 (A): N 121.359 121.359 121.086 0.273 RESID 133 (A): HA 4.435 4.435 4.138 0.297 RESID 133 (A): C 177.717 177.717 174.501 3.216 RESID 133 (A): CA 53.160 53.160 52.203 0.957 RESID 133 (A): CB 18.578 18.578 19.786 -1.208 RESID 133 (A): H 6.930 6.930 8.567 -1.637 RESID 134 (W): N 114.958 114.958 114.877 0.081 RESID 134 (W): HA 5.855 5.855 4.969 0.886 RESID 134 (W): C 177.146 177.146 174.261 2.885 RESID 134 (W): CA 58.416 58.416 56.481 1.935 RESID 134 (W): CB 32.868 32.868 33.157 -0.289 RESID 134 (W): H 7.872 7.872 7.520 0.352 RESID 135 (T): N 121.820 121.820 112.243 9.577 RESID 135 (T): HA 5.278 5.278 5.032 0.246 RESID 135 (T): C 173.684 173.684 174.529 -0.845 RESID 135 (T): CA 62.154 62.154 60.179 1.975 RESID 135 (T): CB 69.761 69.761 71.369 -1.608 RESID 135 (T): H 8.979 8.979 8.036 0.943 RESID 136 (I): N 128.878 128.878 125.955 2.923 RESID 136 (I): HA 4.946 4.946 5.010 -0.064 RESID 136 (I): C 175.262 175.262 175.318 -0.056 RESID 136 (I): CA 59.626 59.626 59.379 0.247 RESID 136 (I): CB 39.775 39.775 37.983 1.792 RESID 136 (I): H 9.521 9.521 8.232 1.289 RESID 137 (L): N 126.554 126.554 126.941 -0.387 RESID 137 (L): HA 4.786 4.786 4.734 0.052 RESID 137 (L): C 173.786 173.786 175.728 -1.942 RESID 137 (L): CA 52.498 52.498 53.321 -0.823 RESID 137 (L): CB 41.216 41.216 43.501 -2.285 RESID 137 (L): H 8.539 8.539 8.138 0.401 RESID 138 (L): N 126.236 126.236 124.356 1.880 RESID 138 (L): HA 4.312 4.312 3.999 0.313 RESID 138 (L): C 173.751 173.751 176.207 -2.456 RESID 138 (L): CA 54.761 54.761 54.031 0.730 RESID 138 (L): CB 41.669 41.669 40.519 1.150 RESID 138 (L): H 7.954 7.954 7.670 0.284 RESID 139 (L): N 126.937 126.937 130.217 -3.280 RESID 139 (L): HA 3.632 3.632 4.177 -0.545 RESID 139 (L): C 173.927 173.927 176.339 -2.412 RESID 139 (L): CA 56.748 56.748 55.007 1.741 RESID 139 (L): CB 40.962 40.962 40.622 0.340 RESID 139 (L): H 8.737 8.737 7.989 0.748 RESID 140 (T): N 116.658 116.658 116.987 -0.329 RESID 140 (T): HA 4.846 4.846 4.567 0.279 RESID 140 (T): C 175.516 175.516 174.637 0.879 RESID 140 (T): CA 59.850 59.850 60.366 -0.516 RESID 140 (T): CB 73.512 73.512 72.288 1.224 RESID 140 (T): H 7.223 7.223 7.734 -0.511 RESID 141 (E): N 120.916 120.916 121.287 -0.371 RESID 141 (E): HA 4.151 4.151 4.037 0.114 RESID 141 (E): C 179.685 179.685 177.874 1.811 RESID 141 (E): CA 60.026 60.026 60.666 -0.639 RESID 141 (E): CB 28.761 28.761 29.482 -0.721 RESID 141 (E): H 9.694 9.694 9.065 0.629 RESID 142 (N): N 118.393 118.393 116.434 1.959 RESID 142 (N): HA 4.463 4.463 4.554 -0.091 RESID 142 (N): C 176.654 176.654 176.303 0.351 RESID 142 (N): CA 56.306 56.306 54.874 1.431 RESID 142 (N): CB 37.416 37.416 38.392 -0.976 RESID 142 (N): H 8.390 8.390 8.358 0.032 RESID 143 (F): N 116.911 116.911 117.596 -0.685 RESID 143 (F): HA 4.300 4.300 4.579 -0.279 RESID 143 (F): C 177.764 177.764 176.236 1.528 RESID 143 (F): CA 61.410 61.410 58.499 2.911 RESID 143 (F): CB 39.996 39.996 39.764 0.232 RESID 143 (F): H 7.857 7.857 7.739 0.118 RESID 144 (L): N 120.359 120.359 123.135 -2.776 RESID 144 (L): HA 4.113 4.113 4.051 0.062 RESID 144 (L): C 177.076 177.076 178.400 -1.324 RESID 144 (L): CA 57.663 57.663 58.138 -0.475 RESID 144 (L): CB 42.413 42.413 41.122 1.291 RESID 144 (L): H 8.054 8.054 7.602 0.452 RESID 145 (R): N 116.602 116.602 117.109 -0.507 RESID 145 (R): HA 4.091 4.091 4.094 -0.003 RESID 145 (R): C 177.311 177.311 178.934 -1.623 RESID 145 (R): CA 58.679 58.679 57.841 0.838 RESID 145 (R): CB 31.253 31.253 28.956 2.297 RESID 145 (R): H 7.801 7.801 7.990 -0.189 RESID 146 (D): N 113.741 113.741 118.072 -4.331 RESID 146 (D): HA 4.869 4.869 4.370 0.499 RESID 146 (D): C 177.071 177.071 177.805 -0.734 RESID 146 (D): CA 55.630 55.630 57.571 -1.941 RESID 146 (D): CB 42.599 42.599 40.938 1.661 RESID 146 (D): H 8.356 8.356 8.074 0.282 RESID 147 (T): N 116.904 116.904 112.377 4.527 RESID 147 (T): HA 4.337 4.337 4.160 0.177 RESID 147 (T): C 176.428 176.428 176.350 0.078 RESID 147 (T): CA 65.465 65.465 64.723 0.742 RESID 147 (T): CB 68.835 68.835 69.051 -0.216 RESID 147 (T): H 7.740 7.740 7.760 -0.020 RESID 148 (W): N 120.338 120.338 122.698 -2.360 RESID 148 (W): HA 3.825 3.825 3.661 0.164 RESID 148 (W): C 176.661 176.661 178.012 -1.351 RESID 148 (W): CA 58.972 58.972 59.894 -0.922 RESID 148 (W): CB 30.748 30.748 29.475 1.273 RESID 148 (W): H 8.245 8.245 8.710 -0.465 RESID 149 (C): N 111.177 111.177 117.019 -5.842 RESID 149 (C): HA 4.127 4.127 4.054 0.073 RESID 149 (C): C 174.065 174.065 176.149 -2.084 RESID 149 (C): CA 58.482 58.482 61.990 -3.508 RESID 149 (C): CB 26.987 26.987 28.079 -1.092 RESID 149 (C): H 7.045 7.045 7.523 -0.478 RESID 150 (N): N 118.034 118.034 118.780 -0.746 RESID 150 (N): HA 5.218 5.218 4.237 0.982 RESID 150 (N): C 175.839 175.839 177.704 -1.865 RESID 150 (N): CA 53.355 53.355 55.324 -1.969 RESID 150 (N): CB 40.393 40.393 37.791 2.602 RESID 150 (N): H 7.589 7.589 7.674 -0.085 RESID 151 (F): N 122.427 122.427 120.485 1.942 RESID 151 (F): HA 3.886 3.886 4.480 -0.594 RESID 151 (F): CA 61.683 61.683 58.892 2.791 RESID 151 (F): CB 37.439 37.439 38.334 -0.895 RESID 151 (F): H 7.857 7.857 8.676 -0.819 RESID 152 (Q): N 109.068 109.068 118.333 -9.265 RESID 152 (Q): HA 3.904 3.904 3.915 -0.011 RESID 152 (Q): C 175.732 175.732 178.450 -2.718 RESID 152 (Q): CA 57.067 57.067 58.551 -1.484 RESID 152 (Q): CB 27.431 27.431 28.333 -0.902 RESID 152 (Q): H 7.641 7.641 7.552 0.089 RESID 153 (F): N 117.576 117.576 117.896 -0.320 RESID 153 (F): HA 4.410 4.410 4.364 0.046 RESID 153 (F): C 174.659 174.659 176.005 -1.346 RESID 153 (F): CA 57.631 57.631 58.222 -0.591 RESID 153 (F): CB 38.362 38.362 39.962 -1.600 RESID 153 (F): H 6.917 6.917 7.476 -0.559 RESID 154 (Y): N 120.952 120.952 117.557 3.395 RESID 154 (Y): HA 4.734 4.734 4.938 -0.204 RESID 154 (Y): C 175.226 175.226 176.370 -1.144 RESID 154 (Y): CA 58.430 58.430 54.175 4.255 RESID 154 (Y): CB 38.287 38.287 36.238 2.049 RESID 154 (Y): H 7.742 7.742 7.450 0.292 RESID 155 (T): N 119.999 119.999 117.968 2.031 RESID 155 (T): HA 3.791 3.791 3.815 -0.024 RESID 155 (T): C 176.811 176.811 176.264 0.547 RESID 155 (T): CA 66.374 66.374 65.862 0.511 RESID 155 (T): CB 69.285 69.285 68.641 0.644 RESID 155 (T): H 8.908 8.908 8.531 0.377 RESID 156 (S): N 119.594 119.594 116.467 3.127 RESID 156 (S): HA 4.382 4.382 4.196 0.186 RESID 156 (S): C 176.859 176.859 176.878 -0.019 RESID 156 (S): CA 62.313 62.313 61.076 1.237 RESID 156 (S): CB 62.501 62.501 62.947 -0.446 RESID 156 (S): H 9.186 9.186 8.085 1.101 RESID 157 (L): N 122.924 122.924 122.860 0.064 RESID 157 (L): HA 3.933 3.933 3.967 -0.034 RESID 157 (L): C 178.537 178.537 177.467 1.070 RESID 157 (L): CA 58.194 58.194 57.342 0.852 RESID 157 (L): CB 41.231 41.231 41.462 -0.231 RESID 157 (L): H 7.734 7.734 8.448 -0.714 RESID 158 (M): N 116.451 116.451 116.382 0.069 RESID 158 (M): HA 4.510 4.510 3.999 0.511 RESID 158 (M): C 179.292 179.292 177.429 1.863 RESID 158 (M): CA 56.193 56.193 57.341 -1.148 RESID 158 (M): H 8.366 8.366 7.327 1.039 RESID 159 (N): N 118.316 118.316 115.020 3.296 RESID 159 (N): HA 4.569 4.569 4.988 -0.419 RESID 159 (N): C 177.766 177.766 176.930 0.836 RESID 159 (N): CA 56.009 56.009 53.932 2.077 RESID 159 (N): CB 36.843 36.843 38.850 -2.007 RESID 159 (N): H 8.534 8.534 7.876 0.658 RESID 160 (S): N 115.660 115.660 116.847 -1.187 RESID 160 (S): HA 4.580 4.580 4.393 0.187 RESID 160 (S): C 180.435 180.435 176.041 4.394 RESID 160 (S): CA 61.615 61.615 61.229 0.386 RESID 160 (S): CB 62.656 62.656 63.482 -0.826 RESID 160 (S): H 8.154 8.154 8.119 0.035 RESID 161 (V): N 125.026 125.026 119.280 5.746 RESID 161 (V): HA 3.579 3.579 4.000 -0.421 RESID 161 (V): C 176.113 176.113 176.140 -0.027 RESID 161 (V): CA 67.327 67.327 64.085 3.242 RESID 161 (V): CB 31.640 31.640 30.581 1.059 RESID 161 (V): H 8.861 8.861 7.513 1.348 RESID 162 (N): N 114.341 114.341 116.797 -2.456 RESID 162 (N): HA 4.817 4.817 4.627 0.190 RESID 162 (N): C 174.019 174.019 175.362 -1.343 RESID 162 (N): CA 53.401 53.401 54.330 -0.929 RESID 162 (N): CB 38.448 38.448 38.848 -0.400 RESID 162 (N): H 8.116 8.116 7.343 0.773 RESID 163 (R): N 115.305 115.305 115.110 0.195 RESID 163 (R): HA 4.288 4.288 3.976 0.312 RESID 163 (R): C 176.343 176.343 175.479 0.864 RESID 163 (R): CA 57.698 57.698 56.719 0.979 RESID 163 (R): CB 27.739 27.739 26.616 1.123 RESID 163 (R): H 8.291 8.291 7.713 0.578 RESID 164 (Q): N 114.381 114.381 118.433 -4.052 RESID 164 (Q): HA 4.614 4.614 4.161 0.453 RESID 164 (Q): C 175.660 175.660 176.232 -0.572 RESID 164 (Q): CA 54.464 54.464 56.313 -1.849 RESID 164 (Q): CB 30.278 30.278 29.073 1.205 RESID 164 (Q): H 8.823 8.823 8.325 0.498 RESID 165 (H): N 123.565 123.565 113.831 9.734 RESID 165 (H): HA 4.237 4.237 4.693 -0.456 RESID 165 (H): C 176.474 176.474 175.390 1.084 RESID 165 (H): CA 57.096 57.096 55.223 1.873 RESID 165 (H): CB 31.549 31.549 30.358 1.191 RESID 165 (H): H 8.008 8.008 8.603 -0.595 RESID 166 (K): N 126.909 126.909 120.264 6.645 RESID 166 (K): HA 4.000 4.000 4.396 -0.396 RESID 166 (K): C 177.153 177.153 176.527 0.626 RESID 166 (K): CA 59.046 59.046 54.967 4.079 RESID 166 (K): CB 33.665 33.665 33.531 0.134 RESID 166 (K): H 8.320 8.320 8.215 0.105 RESID 167 (Y): N 113.200 113.200 115.458 -2.258 RESID 167 (Y): HA 5.097 5.097 4.604 0.493 RESID 167 (Y): C 172.019 172.019 174.093 -2.074 RESID 167 (Y): CA 57.352 57.352 56.312 1.040 RESID 167 (Y): CB 39.241 39.241 37.114 2.127 RESID 167 (Y): H 9.807 9.807 8.543 1.264 RESID 168 (N): N 125.160 125.160 115.821 9.339 RESID 168 (N): HA 5.260 5.260 4.971 0.289 RESID 168 (N): C 174.604 174.604 173.556 1.048 RESID 168 (N): CA 52.756 52.756 53.267 -0.511 RESID 168 (N): CB 43.056 43.056 41.748 1.308 RESID 168 (N): H 7.910 7.910 7.065 0.845 RESID 169 (S): N 117.630 117.630 117.050 0.580 RESID 169 (S): HA 4.913 4.913 4.675 0.238 RESID 169 (S): C 173.136 173.136 172.799 0.337 RESID 169 (S): CA 57.629 57.629 57.313 0.316 RESID 169 (S): CB 65.921 65.921 65.921 0.000 RESID 169 (S): H 7.778 7.778 8.049 -0.271 RESID 170 (V): N 120.328 120.328 120.790 -0.462 RESID 170 (V): HA 5.092 5.092 4.613 0.479 RESID 170 (V): C 175.461 175.461 174.562 0.899 RESID 170 (V): CA 60.171 60.171 61.388 -1.217 RESID 170 (V): CB 33.668 33.668 33.870 -0.202 RESID 170 (V): H 8.203 8.203 8.567 -0.364 RESID 171 (I): N 123.237 123.237 126.432 -3.195 RESID 171 (I): HA 4.711 4.711 4.750 -0.039 RESID 171 (I): C 174.028 174.028 173.265 0.763 RESID 171 (I): CA 56.099 56.099 57.197 -1.098 RESID 171 (I): CB 40.482 40.482 40.148 0.334 RESID 171 (I): H 9.012 9.012 9.154 -0.142 RESID 172 (P): HA 4.595 4.595 4.773 -0.178 RESID 172 (P): C 174.587 174.587 176.104 -1.517 RESID 172 (P): CA 62.498 62.498 62.301 0.197 RESID 172 (P): CB 32.485 32.485 31.347 1.138 RESID 173 (M): N 123.316 123.316 126.642 -3.326 RESID 173 (M): HA 5.487 5.487 4.834 0.653 RESID 173 (M): C 173.766 173.766 175.038 -1.272 RESID 173 (M): CA 53.912 53.912 55.809 -1.897 RESID 173 (M): CB 36.600 36.600 35.118 1.482 RESID 173 (M): H 9.082 9.082 8.332 0.750 RESID 174 (R): N 127.500 127.500 121.440 6.060 RESID 174 (R): HA 5.000 5.000 4.859 0.141 RESID 174 (R): C 173.940 173.940 173.663 0.277 RESID 174 (R): CA 52.954 52.954 52.964 -0.010 RESID 174 (R): CB 30.546 30.546 32.146 -1.600 RESID 174 (R): H 8.822 8.822 8.769 0.053 RESID 175 (P): HA 4.744 4.744 4.478 0.266 RESID 175 (P): C 175.505 175.505 176.732 -1.227 RESID 175 (P): CA 61.837 61.837 61.996 -0.159 RESID 175 (P): CB 33.332 33.332 32.505 0.827 RESID 176 (L): N 115.861 115.861 119.577 -3.716 RESID 176 (L): HA 3.674 3.674 4.369 -0.695 RESID 176 (L): C 177.418 177.418 178.459 -1.041 RESID 176 (L): CA 57.282 57.282 56.284 0.998 RESID 176 (L): CB 43.799 43.799 41.139 2.659 RESID 176 (L): H 8.092 8.092 8.379 -0.287 RESID 177 (N): N 110.979 110.979 115.817 -4.838 RESID 177 (N): HA 4.731 4.731 4.488 0.243 RESID 177 (N): C 173.079 173.079 175.704 -2.625 RESID 177 (N): CA 52.423 52.423 54.391 -1.968 RESID 177 (N): CB 39.418 39.418 38.361 1.057 RESID 177 (N): H 7.181 7.181 8.277 -1.096 RESID 178 (N): N 117.997 117.997 117.447 0.550 RESID 178 (N): HA 4.367 4.367 5.053 -0.686 RESID 178 (N): CA 53.426 53.426 50.993 2.433 RESID 178 (N): CB 38.787 38.787 40.223 -1.436 RESID 178 (N): H 9.052 9.052 8.141 0.911 RESID 179 (P): HA 4.430 4.430 4.352 0.078 RESID 179 (P): C 177.073 177.073 175.393 1.680 RESID 179 (P): CA 62.810 62.810 62.513 0.297 RESID 179 (P): CB 31.286 31.286 32.200 -0.914 RESID 180 (L): N 123.894 123.894 124.883 -0.989 RESID 180 (L): HA 4.309 4.309 4.742 -0.433 RESID 180 (L): C 174.352 174.352 174.926 -0.574 RESID 180 (L): CA 51.976 51.976 51.220 0.756 RESID 180 (L): CB 43.561 43.561 43.776 -0.215 RESID 180 (L): H 7.873 7.873 8.267 -0.394 RESID 181 (P): HA 4.406 4.406 4.686 -0.280 RESID 181 (P): C 178.584 178.584 177.434 1.150 RESID 181 (P): CA 63.248 63.248 62.094 1.154 RESID 181 (P): CB 32.570 32.570 32.513 0.057 RESID 182 (R): N 126.222 126.222 121.085 5.137 RESID 182 (R): HA 3.709 3.709 3.896 -0.187 RESID 182 (R): C 179.685 179.685 176.567 3.118 RESID 182 (R): CA 60.639 60.639 58.611 2.028 RESID 182 (R): CB 29.946 29.946 29.513 0.433 RESID 182 (R): H 9.236 9.236 8.593 0.643 RESID 183 (E): N 117.101 117.101 116.918 0.183 RESID 183 (E): HA 4.152 4.152 4.084 0.068 RESID 183 (E): C 176.838 176.838 177.386 -0.548 RESID 183 (E): CA 58.799 58.799 58.343 0.456 RESID 183 (E): CB 28.263 28.263 29.059 -0.796 RESID 183 (E): H 9.859 9.859 8.498 1.361 RESID 184 (R): N 117.188 117.188 117.742 -0.554 RESID 184 (R): HA 4.338 4.338 4.448 -0.110 RESID 184 (R): C 175.299 175.299 176.540 -1.241 RESID 184 (R): CA 55.164 55.164 55.388 -0.224 RESID 184 (R): CB 30.712 30.712 31.484 -0.772 RESID 184 (R): H 7.453 7.453 7.897 -0.444 RESID 185 (T): N 118.284 118.284 118.153 0.131 RESID 185 (T): HA 3.847 3.847 4.136 -0.289 RESID 185 (T): C 172.217 172.217 173.029 -0.812 RESID 185 (T): CA 62.037 62.037 61.350 0.687 RESID 185 (T): CB 69.518 69.518 68.943 0.575 RESID 185 (T): H 7.395 7.395 7.572 -0.177 RESID 186 (P): HA 4.127 4.127 4.154 -0.027 RESID 186 (P): CA 62.876 62.876 61.465 1.411 RESID 186 (P): CB 32.646 32.646 31.383 1.263 RESID 187 (F): N 125.626 125.626 117.621 8.005 RESID 187 (F): HA 4.051 4.051 4.428 -0.377 RESID 187 (F): C 178.110 178.110 175.214 2.896 RESID 187 (F): CA 62.064 62.064 59.862 2.202 RESID 187 (F): CB 38.873 38.873 37.940 0.933 RESID 187 (F): H 8.787 8.787 8.111 0.676 RESID 188 (A): N 118.568 118.568 121.516 -2.948 RESID 188 (A): HA 4.076 4.076 4.508 -0.432 RESID 188 (A): C 178.312 178.312 178.952 -0.640 RESID 188 (A): CA 54.355 54.355 53.391 0.964 RESID 188 (A): CB 18.958 18.958 19.817 -0.859 RESID 188 (A): H 9.102 9.102 7.659 1.443 RESID 189 (L): N 109.912 109.912 120.184 -10.272 RESID 189 (L): HA 4.397 4.397 4.017 0.380 RESID 189 (L): C 177.467 177.467 179.034 -1.567 RESID 189 (L): CA 53.435 53.435 57.523 -4.088 RESID 189 (L): CB 41.928 41.928 41.617 0.311 RESID 189 (L): H 7.448 7.448 7.899 -0.451 RESID 190 (Q): N 118.822 118.822 116.771 2.051 RESID 190 (Q): HA 4.063 4.063 4.092 -0.029 RESID 190 (Q): C 176.574 176.574 176.569 0.005 RESID 190 (Q): CA 57.898 57.898 57.978 -0.080 RESID 190 (Q): CB 28.201 28.201 28.556 -0.355 RESID 190 (Q): H 7.589 7.589 8.416 -0.827 RESID 191 (T): N 107.881 107.881 108.939 -1.058 RESID 191 (T): HA 4.267 4.267 4.547 -0.280 RESID 191 (T): C 173.935 173.935 174.540 -0.605 RESID 191 (T): CA 61.435 61.435 61.047 0.388 RESID 191 (T): CB 68.910 68.910 69.507 -0.597 RESID 191 (T): H 7.378 7.378 7.504 -0.126 RESID 192 (I): N 120.903 120.903 121.993 -1.090 RESID 192 (I): HA 4.156 4.156 4.273 -0.117 RESID 192 (I): C 175.244 175.244 174.889 0.355 RESID 192 (I): CA 60.808 60.808 60.044 0.763 RESID 192 (I): CB 39.705 39.705 42.123 -2.417 RESID 192 (I): H 7.247 7.247 7.812 -0.565 RESID 193 (N): N 123.645 123.645 124.095 -0.450 RESID 193 (N): HA 4.434 4.434 4.576 -0.142 RESID 193 (N): C 173.775 173.775 174.811 -1.036 RESID 193 (N): CA 54.222 54.222 53.511 0.711 RESID 193 (N): CB 38.172 38.172 36.762 1.410 RESID 193 (N): H 8.491 8.491 8.791 -0.300 RESID 194 (A): N 123.573 123.573 123.400 0.173 RESID 194 (A): HA 4.610 4.610 4.331 0.279 RESID 194 (A): C 177.967 177.967 176.200 1.767 RESID 194 (A): CA 50.876 50.876 51.533 -0.657 RESID 194 (A): CB 20.142 20.142 20.153 -0.011 RESID 194 (A): H 8.028 8.028 8.448 -0.420 RESID 195 (L): N 120.688 120.688 121.850 -1.162 RESID 195 (L): HA 4.538 4.538 4.632 -0.094 RESID 195 (L): C 175.857 175.857 175.518 0.339 RESID 195 (L): CA 53.843 53.843 54.208 -0.365 RESID 195 (L): CB 44.325 44.325 43.443 0.882 RESID 195 (L): H 8.592 8.592 8.085 0.507 RESID 196 (E): N 125.671 125.671 123.758 1.913 RESID 196 (E): HA 4.751 4.751 4.626 0.125 RESID 196 (E): C 175.517 175.517 175.905 -0.388 RESID 196 (E): CA 54.873 54.873 55.599 -0.726 RESID 196 (E): CB 30.224 30.224 32.322 -2.098 RESID 196 (E): H 9.179 9.179 8.938 0.241 RESID 197 (E): N 126.907 126.907 124.775 2.132 RESID 197 (E): HA 2.522 2.522 3.426 -0.904 RESID 197 (E): C 175.709 175.709 177.064 -1.355 RESID 197 (E): CA 58.585 58.585 57.866 0.719 RESID 197 (E): CB 30.408 30.408 29.735 0.673 RESID 197 (E): H 7.843 7.843 8.626 -0.783 RESID 198 (E): N 113.112 113.112 118.390 -5.278 RESID 198 (E): HA 3.993 3.993 4.269 -0.276 RESID 198 (E): C 176.498 176.498 176.062 0.436 RESID 198 (E): CA 56.136 56.136 57.438 -1.302 RESID 198 (E): CB 29.577 29.577 29.939 -0.363 RESID 198 (E): H 8.501 8.501 8.458 0.043 RESID 199 (S): N 114.023 114.023 113.868 0.155 RESID 199 (S): HA 4.401 4.401 4.468 -0.067 RESID 199 (S): C 177.207 177.207 175.909 1.298 RESID 199 (S): CA 57.608 57.608 58.013 -0.405 RESID 199 (S): CB 64.481 64.481 64.545 -0.064 RESID 199 (S): H 7.582 7.582 7.732 -0.150 RESID 200 (R): HA 4.259 4.259 4.242 0.017 RESID 200 (R): C 177.821 177.821 177.223 0.598 RESID 200 (R): CA 58.348 58.348 57.962 0.386 RESID 200 (R): CB 29.678 29.678 30.192 -0.514 RESID 201 (G): N 105.077 105.077 106.306 -1.229 RESID 201 (G): C 174.646 174.646 174.475 0.171 RESID 201 (G): CA 44.950 44.950 44.155 0.795 RESID 201 (G): H 8.590 8.590 8.356 0.234 RESID 202 (F): N 122.148 122.148 123.399 -1.251 RESID 202 (F): HA 4.500 4.500 4.585 -0.085 RESID 202 (F): C 172.781 172.781 174.252 -1.471 RESID 202 (F): CA 62.397 62.397 59.847 2.550 RESID 202 (F): CB 36.737 36.737 36.997 -0.260 RESID 202 (F): H 7.728 7.728 7.735 -0.007 RESID 203 (P): HA 3.841 3.841 3.759 0.082 RESID 203 (P): C 178.972 178.972 178.789 0.183 RESID 203 (P): CA 66.509 66.509 65.165 1.345 RESID 203 (P): CB 30.921 30.921 30.650 0.271 RESID 204 (T): N 111.604 111.604 115.738 -4.134 RESID 204 (T): HA 4.007 4.007 3.751 0.257 RESID 204 (T): C 176.296 176.296 176.159 0.137 RESID 204 (T): CA 65.322 65.322 67.536 -2.214 RESID 204 (T): CB 68.767 68.767 68.459 0.308 RESID 204 (T): H 7.187 7.187 7.808 -0.621 RESID 205 (Q): N 122.378 122.378 120.286 2.092 RESID 205 (Q): HA 3.872 3.872 3.711 0.161 RESID 205 (Q): C 178.210 178.210 177.964 0.246 RESID 205 (Q): CA 58.788 58.788 58.829 -0.041 RESID 205 (Q): CB 28.369 28.369 28.327 0.042 RESID 205 (Q): H 7.980 7.980 7.925 0.055 RESID 206 (V): N 118.057 118.057 119.046 -0.989 RESID 206 (V): HA 3.007 3.007 2.617 0.390 RESID 206 (V): C 177.447 177.447 177.432 0.015 RESID 206 (V): CA 66.858 66.858 65.388 1.470 RESID 206 (V): CB 31.341 31.341 31.005 0.336 RESID 206 (V): H 7.762 7.762 7.210 0.552 RESID 207 (E): N 116.714 116.714 118.384 -1.670 RESID 207 (E): HA 3.834 3.834 3.578 0.256 RESID 207 (E): C 178.298 178.298 177.611 0.687 RESID 207 (E): CA 58.871 58.871 58.873 -0.002 RESID 207 (E): CB 29.666 29.666 29.354 0.312 RESID 207 (E): H 7.250 7.250 7.219 0.031 RESID 208 (R): N 115.850 115.850 117.231 -1.381 RESID 208 (R): HA 3.965 3.965 3.863 0.102 RESID 208 (R): C 178.192 178.192 178.857 -0.665 RESID 208 (R): CA 58.301 58.301 58.485 -0.184 RESID 208 (R): CB 30.529 30.529 30.220 0.309 RESID 208 (R): H 7.682 7.682 7.920 -0.238 RESID 209 (I): N 117.625 117.625 118.113 -0.488 RESID 209 (I): HA 3.590 3.590 3.430 0.160 RESID 209 (I): C 177.825 177.825 176.941 0.884 RESID 209 (I): CA 63.884 63.884 63.848 0.036 RESID 209 (I): CB 38.937 38.937 37.171 1.766 RESID 209 (I): H 7.666 7.666 7.849 -0.183 RESID 210 (F): N 117.262 117.262 117.030 0.232 RESID 210 (F): HA 3.326 3.326 3.359 -0.033 RESID 210 (F): C 176.470 176.470 174.027 2.443 RESID 210 (F): CA 57.305 57.305 54.929 2.376 RESID 210 (F): CB 36.280 36.280 35.541 0.739 RESID 210 (F): H 7.261 7.261 6.522 0.739 RESID 211 (Q): N 121.574 121.574 120.156 1.418 RESID 211 (Q): HA 4.387 4.387 4.663 -0.276 RESID 211 (Q): C 177.577 177.577 175.782 1.795 RESID 211 (Q): CA 55.401 55.401 53.465 1.935 RESID 211 (Q): CB 30.834 30.834 32.033 -1.199 RESID 211 (Q): H 7.556 7.556 7.550 0.006 RESID 212 (E): N 128.757 128.757 125.795 2.962 RESID 212 (E): HA 4.370 4.370 4.065 0.305 RESID 212 (E): C 178.432 178.432 178.161 0.271 RESID 212 (E): CA 59.697 59.697 60.403 -0.706 RESID 212 (E): CB 29.498 29.498 29.352 0.146 RESID 212 (E): H 9.446 9.446 9.080 0.366 RESID 213 (S): N 112.711 112.711 113.584 -0.873 RESID 213 (S): HA 4.218 4.218 4.276 -0.058 RESID 213 (S): C 177.218 177.218 176.454 0.764 RESID 213 (S): CA 61.335 61.335 61.177 0.158 RESID 213 (S): CB 61.683 61.683 62.967 -1.284 RESID 213 (S): H 9.131 9.131 8.579 0.552 RESID 214 (V): N 124.019 124.019 120.448 3.571 RESID 214 (V): HA 3.996 3.996 3.983 0.013 RESID 214 (V): C 177.443 177.443 176.817 0.626 RESID 214 (V): CA 65.703 65.703 64.855 0.848 RESID 214 (V): CB 32.043 32.043 32.350 -0.307 RESID 214 (V): H 6.995 6.995 8.083 -1.088 RESID 215 (Y): N 120.541 120.541 121.498 -0.957 RESID 215 (Y): HA 3.784 3.784 4.239 -0.455 RESID 215 (Y): C 176.586 176.586 177.121 -0.535 RESID 215 (Y): CA 62.223 62.223 60.429 1.794 RESID 215 (Y): CB 37.549 37.549 37.890 -0.341 RESID 215 (Y): H 8.264 8.264 8.759 -0.495 RESID 216 (K): N 116.192 116.192 118.719 -2.527 RESID 216 (K): HA 3.807 3.807 3.884 -0.077 RESID 216 (K): C 179.735 179.735 178.980 0.755 RESID 216 (K): CA 59.393 59.393 58.892 0.501 RESID 216 (K): CB 32.062 32.062 30.965 1.097 RESID 216 (K): H 8.624 8.624 8.066 0.558 RESID 217 (T): N 117.779 117.779 116.888 0.891 RESID 217 (T): HA 3.982 3.982 3.903 0.079 RESID 217 (T): C 176.848 176.848 176.837 0.011 RESID 217 (T): CA 66.991 66.991 66.496 0.495 RESID 217 (T): CB 68.827 68.827 68.680 0.147 RESID 217 (T): H 7.903 7.903 8.150 -0.247 RESID 218 (Q): N 121.033 121.033 119.900 1.133 RESID 218 (Q): HA 4.433 4.433 3.946 0.487 RESID 218 (Q): C 177.595 177.595 178.355 -0.760 RESID 218 (Q): CA 58.005 58.005 59.276 -1.271 RESID 218 (Q): H 8.594 8.594 7.798 0.796 RESID 219 (Q): N 120.078 120.078 117.040 3.038 RESID 219 (Q): HA 2.580 2.580 3.900 -1.320 RESID 219 (Q): C 177.808 177.808 178.226 -0.418 RESID 219 (Q): CA 58.582 58.582 58.615 -0.033 RESID 219 (Q): CB 28.480 28.480 27.381 1.099 RESID 219 (Q): H 8.707 8.707 8.092 0.615 RESID 220 (T): N 115.867 115.867 116.279 -0.412 RESID 220 (T): HA 3.797 3.797 4.193 -0.396 RESID 220 (T): C 175.779 175.779 176.862 -1.083 RESID 220 (T): CA 66.862 66.862 65.567 1.295 RESID 220 (T): CB 68.842 68.842 68.519 0.323 RESID 220 (T): H 7.714 7.714 7.903 -0.189 RESID 221 (I): N 122.715 122.715 122.372 0.343 RESID 221 (I): HA 3.736 3.736 4.244 -0.508 RESID 221 (I): C 179.258 179.258 177.754 1.504 RESID 221 (I): CA 64.899 64.899 64.904 -0.006 RESID 221 (I): CB 38.134 38.134 38.017 0.117 RESID 221 (I): H 7.260 7.260 8.330 -1.070 RESID 222 (W): N 124.800 124.800 123.164 1.636 RESID 222 (W): HA 3.177 3.177 4.131 -0.954 RESID 222 (W): C 177.809 177.809 177.141 0.668 RESID 222 (W): CA 61.153 61.153 62.047 -0.894 RESID 222 (W): CB 26.892 26.892 29.779 -2.887 RESID 222 (W): H 8.346 8.346 8.531 -0.185 RESID 223 (K): N 119.636 119.636 117.420 2.216 RESID 223 (K): HA 2.986 2.986 3.774 -0.788 RESID 223 (K): C 178.715 178.715 178.370 0.345 RESID 223 (K): CA 59.402 59.402 58.816 0.586 RESID 223 (K): CB 32.206 32.206 31.524 0.682 RESID 223 (K): H 8.452 8.452 8.269 0.183 RESID 224 (E): N 117.296 117.296 118.552 -1.256 RESID 224 (E): HA 4.000 4.000 4.221 -0.221 RESID 224 (E): C 178.927 178.927 178.608 0.319 RESID 224 (E): CA 58.614 58.614 58.418 0.196 RESID 224 (E): CB 29.631 29.631 29.734 -0.103 RESID 224 (E): H 7.671 7.671 7.683 -0.012 RESID 225 (T): N 112.447 112.447 116.173 -3.726 RESID 225 (T): HA 4.154 4.154 3.935 0.219 RESID 225 (T): C 176.056 176.056 175.861 0.195 RESID 225 (T): CA 64.515 64.515 65.474 -0.959 RESID 225 (T): CB 69.687 69.687 67.973 1.714 RESID 225 (T): H 7.949 7.949 7.920 0.029 RESID 226 (R): N 120.816 120.816 118.343 2.473 RESID 226 (R): HA 4.017 4.017 3.965 0.052 RESID 226 (R): C 177.150 177.150 178.386 -1.236 RESID 226 (R): CA 56.576 56.576 58.895 -2.319 RESID 226 (R): CB 29.396 29.396 29.430 -0.034 RESID 226 (R): H 7.706 7.706 7.459 0.247 RESID 227 (N): N 117.114 117.114 119.404 -2.290 RESID 227 (N): HA 4.503 4.503 4.414 0.089 RESID 227 (N): C 175.792 175.792 177.325 -1.533 RESID 227 (N): CA 54.251 54.251 56.091 -1.840 RESID 227 (N): CB 38.374 38.374 38.591 -0.217 RESID 227 (N): H 7.918 7.918 8.249 -0.331 RESID 228 (M): N 118.843 118.843 118.476 0.367 RESID 228 (M): HA 4.364 4.364 4.233 0.131 RESID 228 (M): C 176.832 176.832 178.895 -2.063 RESID 228 (M): CA 56.543 56.543 59.510 -2.967 RESID 228 (M): CB 32.819 32.819 32.609 0.210 RESID 228 (M): H 7.867 7.867 7.546 0.321 RESID 229 (V): N 119.761 119.761 117.261 2.500 RESID 229 (V): HA 3.970 3.970 3.688 0.282 RESID 229 (V): C 176.577 176.577 177.799 -1.222 RESID 229 (V): CA 63.330 63.330 65.999 -2.669 RESID 229 (V): CB 32.487 32.487 31.354 1.133 RESID 229 (V): H 7.869 7.869 7.536 0.333 RESID 230 (Q): N 122.017 122.017 120.756 1.261 RESID 230 (Q): HA 4.254 4.254 3.945 0.309 RESID 230 (Q): CA 56.242 56.242 58.455 -2.212 RESID 230 (Q): CB 29.082 29.082 28.692 0.390 RESID 230 (Q): H 8.268 8.268 7.635 0.633 RESID 231 (R): HA 4.303 4.303 4.601 -0.298 RESID 231 (R): C 176.603 176.603 175.316 1.287 RESID 231 (R): CA 56.628 56.628 55.572 1.056 RESID 232 (Q): N 118.383 118.383 116.469 1.914 RESID 232 (Q): HA 4.229 4.229 4.475 -0.246 RESID 232 (Q): C 175.761 175.761 175.549 0.212 RESID 232 (Q): CA 56.467 56.467 56.281 0.186 RESID 232 (Q): CB 28.828 28.828 31.737 -2.909 RESID 232 (Q): H 8.440 8.440 8.410 0.030 RESID 233 (F): N 120.873 120.873 121.006 -0.133 RESID 233 (F): HA 4.622 4.622 4.664 -0.042 RESID 233 (F): C 174.973 174.973 174.304 0.669 RESID 233 (F): CA 57.700 57.700 56.139 1.561 RESID 233 (F): CB 39.624 39.624 39.881 -0.257 RESID 233 (F): H 8.246 8.246 7.748 0.498 RESID 234 (I): N 123.474 123.474 121.232 2.242 RESID 234 (I): HA 4.104 4.104 3.996 0.108 RESID 234 (I): C 174.487 174.487 176.467 -1.980 RESID 234 (I): CA 60.915 60.915 61.974 -1.059 RESID 234 (I): CB 38.948 38.948 39.294 -0.346 RESID 234 (I): H 7.993 7.993 7.733 0.260 N HA C CA CB H RESID 72 (L): -1.915 0.076 0.093 0.445 -0.512 0.245 RESID 73 (G): -3.867 ----- -0.796 -0.217 ----- -0.132 RESID 74 (S): -1.214 0.078 -0.529 -0.120 0.094 -0.338 RESID 75 (E): 1.500 -0.130 1.498 0.455 -1.180 0.758 RESID 76 (E): -3.427 -0.505 0.619 0.872 -0.838 -0.246 RESID 77 (V): -2.050 -0.185 -0.603 0.218 0.587 -0.114 RESID 78 (F): 5.562 -0.629 0.480 -1.644 -0.764 -0.051 RESID 79 (L): 8.238 -0.043 0.541 -1.212 -0.289 0.050 RESID 80 (K): -3.588 -0.104 0.311 3.470 -3.369 0.159 RESID 81 (F): -8.167 1.736 -0.128 -1.867 2.394 -0.802 RESID 82 (V): ----- 0.871 2.558 0.644 1.882 -0.159 RESID 83 (I): 0.487 0.732 0.247 0.675 0.200 1.090 RESID 84 (L): 3.671 0.452 -0.144 0.259 0.887 1.814 RESID 85 (H): ----- 0.643 -0.734 -1.864 2.472 0.997 RESID 86 (A): 1.575 -0.171 3.757 1.297 -2.701 1.224 RESID 87 (E): 10.426 0.002 3.437 2.270 -0.091 0.950 RESID 88 (D): -0.368 0.005 -0.398 0.570 -0.706 0.847 RESID 89 (D): 0.118 0.412 -0.116 -0.670 0.364 0.038 RESID 90 (T): 4.077 -0.087 -0.704 3.698 0.596 -0.405 RESID 91 (D): 0.063 0.043 1.163 0.562 -0.680 0.020 RESID 92 (E): 2.157 0.633 -0.329 -1.115 0.806 -0.439 RESID 93 (A): 0.688 -0.346 -0.231 0.651 -0.673 0.619 RESID 94 (L): -0.488 -0.337 -0.045 0.287 0.939 0.932 RESID 95 (R): 0.614 -0.064 1.192 1.304 -0.291 -0.662 RESID 96 (V): 1.484 -0.284 -0.412 0.002 -0.626 0.608 RESID 97 (Q): 2.352 -0.208 -0.294 1.042 0.231 0.978 RESID 98 (N): -1.392 -0.045 -0.724 0.354 -0.679 0.361 RESID 99 (L): 3.252 0.106 0.930 1.292 0.978 0.189 RESID 100 (L): -3.031 -0.218 0.161 0.683 -0.788 -0.273 RESID 101 (Q): -0.980 -0.127 2.363 2.872 2.693 0.646 RESID 102 (D): -3.150 0.020 1.906 1.357 -1.073 0.769 RESID 103 (D): -1.505 0.428 0.715 0.111 -0.675 -0.279 RESID 104 (F): -1.836 -0.033 -0.133 1.180 -0.364 -0.031 RESID 105 (G): -1.430 ----- 0.041 2.289 ----- -1.450 RESID 106 (I): 1.200 -0.343 -1.787 0.302 1.286 0.627 RESID 107 (K): -3.954 -0.225 ----- 0.552 2.495 0.491 RESID 108 (P): ----- 0.179 -1.219 -0.526 2.207 ----- RESID 109 (G): 2.034 ----- -1.124 -0.712 ----- -0.293 RESID 110 (I): -10.536 0.366 1.146 0.529 2.189 -1.126 RESID 111 (I): -3.031 0.815 1.878 0.376 -1.322 0.378 RESID 112 (F): 4.106 -0.074 1.401 0.967 0.689 1.462 RESID 113 (A): ----- -0.245 ----- 1.110 0.656 1.756 RESID 114 (E): ----- -0.031 -0.213 0.114 -0.314 0.005 RESID 115 (M): -0.309 0.010 -0.525 -0.351 -1.330 -0.006 RESID 116 (P): ----- -0.219 1.381 0.410 1.500 ----- RESID 117 (H): ----- 0.141 1.097 -0.003 -2.324 0.127 RESID 118 (G): -1.699 ----- ----- 0.914 ----- 0.186 RESID 119 (R): -1.950 ----- ----- ----- ----- 0.139 RESID 120 (Q): ----- ----- ----- ----- 0.402 -0.463 RESID 121 (H): ----- -0.231 ----- 1.762 0.087 ----- RESID 122 (L): -3.954 -0.177 ----- -0.931 -0.838 -0.581 RESID 123 (Q): 0.731 ----- ----- ----- -0.699 0.187 RESID 124 (N): ----- -0.513 ----- ----- ----- ----- RESID 125 (L): ----- -0.892 1.261 0.272 -1.806 ----- RESID 126 (D): -0.131 0.113 2.261 1.010 0.821 -0.747 RESID 127 (D): ----- 0.142 ----- -0.392 -0.941 ----- RESID 128 (A): ----- -0.151 ----- -0.559 -0.104 ----- RESID 129 (V): 0.869 1.450 ----- -1.419 1.974 0.512 RESID 130 (N): ----- -0.746 ----- ----- 0.694 -0.718 RESID 131 (G): ----- ----- -1.160 0.014 ----- ----- RESID 132 (S): -2.172 -0.245 -0.314 -1.856 1.285 -0.460 RESID 133 (A): 0.273 0.297 3.216 0.957 -1.208 -1.637 RESID 134 (W): 0.081 0.886 2.885 1.935 -0.289 0.352 RESID 135 (T): 9.577 0.246 -0.845 1.975 -1.608 0.943 RESID 136 (I): 2.923 -0.064 -0.056 0.247 1.792 1.289 RESID 137 (L): -0.387 0.052 -1.942 -0.823 -2.285 0.401 RESID 138 (L): 1.880 0.313 -2.456 0.730 1.150 0.284 RESID 139 (L): -3.280 -0.545 -2.412 1.741 0.340 0.748 RESID 140 (T): -0.329 0.279 0.879 -0.516 1.224 -0.511 RESID 141 (E): -0.371 0.114 1.811 -0.639 -0.721 0.629 RESID 142 (N): 1.959 -0.091 0.351 1.431 -0.976 0.032 RESID 143 (F): -0.685 -0.279 1.528 2.911 0.232 0.118 RESID 144 (L): -2.776 0.062 -1.324 -0.475 1.291 0.452 RESID 145 (R): -0.507 -0.003 -1.623 0.838 2.297 -0.189 RESID 146 (D): -4.331 0.499 -0.734 -1.941 1.661 0.282 RESID 147 (T): 4.527 0.177 0.078 0.742 -0.216 -0.020 RESID 148 (W): -2.360 0.164 -1.351 -0.922 1.273 -0.465 RESID 149 (C): -5.842 0.073 -2.084 -3.508 -1.092 -0.478 RESID 150 (N): -0.746 0.982 -1.865 -1.969 2.602 -0.085 RESID 151 (F): 1.942 -0.594 ----- 2.791 -0.895 -0.819 RESID 152 (Q): -9.265 -0.011 -2.718 -1.484 -0.902 0.089 RESID 153 (F): -0.320 0.046 -1.346 -0.591 -1.600 -0.559 RESID 154 (Y): 3.395 -0.204 -1.144 4.255 2.049 0.292 RESID 155 (T): 2.031 -0.024 0.547 0.511 0.644 0.377 RESID 156 (S): 3.127 0.186 -0.019 1.237 -0.446 1.101 RESID 157 (L): 0.064 -0.034 1.070 0.852 -0.231 -0.714 RESID 158 (M): 0.069 0.511 1.863 -1.148 ----- 1.039 RESID 159 (N): 3.296 -0.419 0.836 2.077 -2.007 0.658 RESID 160 (S): -1.187 0.187 4.394 0.386 -0.826 0.035 RESID 161 (V): 5.746 -0.421 -0.027 3.242 1.059 1.348 RESID 162 (N): -2.456 0.190 -1.343 -0.929 -0.400 0.773 RESID 163 (R): 0.195 0.312 0.864 0.979 1.123 0.578 RESID 164 (Q): -4.052 0.453 -0.572 -1.849 1.205 0.498 RESID 165 (H): 9.734 -0.456 1.084 1.873 1.191 -0.595 RESID 166 (K): 6.645 -0.396 0.626 4.079 0.134 0.105 RESID 167 (Y): -2.258 0.493 -2.074 1.040 2.127 1.264 RESID 168 (N): 9.339 0.289 1.048 -0.511 1.308 0.845 RESID 169 (S): 0.580 0.238 0.337 0.316 0.000 -0.271 RESID 170 (V): -0.462 0.479 0.899 -1.217 -0.202 -0.364 RESID 171 (I): -3.195 -0.039 0.763 -1.098 0.334 -0.142 RESID 172 (P): ----- -0.178 -1.517 0.197 1.138 ----- RESID 173 (M): -3.326 0.653 -1.272 -1.897 1.482 0.750 RESID 174 (R): 6.060 0.141 0.277 -0.010 -1.600 0.053 RESID 175 (P): ----- 0.266 -1.227 -0.159 0.827 ----- RESID 176 (L): -3.716 -0.695 -1.041 0.998 2.659 -0.287 RESID 177 (N): -4.838 0.243 -2.625 -1.968 1.057 -1.096 RESID 178 (N): 0.550 -0.686 ----- 2.433 -1.436 0.911 RESID 179 (P): ----- 0.078 1.680 0.297 -0.914 ----- RESID 180 (L): -0.989 -0.433 -0.574 0.756 -0.215 -0.394 RESID 181 (P): ----- -0.280 1.150 1.154 0.057 ----- RESID 182 (R): 5.137 -0.187 3.118 2.028 0.433 0.643 RESID 183 (E): 0.183 0.068 -0.548 0.456 -0.796 1.361 RESID 184 (R): -0.554 -0.110 -1.241 -0.224 -0.772 -0.444 RESID 185 (T): 0.131 -0.289 -0.812 0.687 0.575 -0.177 RESID 186 (P): ----- -0.027 ----- 1.411 1.263 ----- RESID 187 (F): 8.005 -0.377 2.896 2.202 0.933 0.676 RESID 188 (A): -2.948 -0.432 -0.640 0.964 -0.859 1.443 RESID 189 (L): -10.272 0.380 -1.567 -4.088 0.311 -0.451 RESID 190 (Q): 2.051 -0.029 0.005 -0.080 -0.355 -0.827 RESID 191 (T): -1.058 -0.280 -0.605 0.388 -0.597 -0.126 RESID 192 (I): -1.090 -0.117 0.355 0.763 -2.417 -0.565 RESID 193 (N): -0.450 -0.142 -1.036 0.711 1.410 -0.300 RESID 194 (A): 0.173 0.279 1.767 -0.657 -0.011 -0.420 RESID 195 (L): -1.162 -0.094 0.339 -0.365 0.882 0.507 RESID 196 (E): 1.913 0.125 -0.388 -0.726 -2.098 0.241 RESID 197 (E): 2.132 -0.904 -1.355 0.719 0.673 -0.783 RESID 198 (E): -5.278 -0.276 0.436 -1.302 -0.363 0.043 RESID 199 (S): 0.155 -0.067 1.298 -0.405 -0.064 -0.150 RESID 200 (R): ----- 0.017 0.598 0.386 -0.514 ----- RESID 201 (G): -1.229 ----- 0.171 0.795 ----- 0.234 RESID 202 (F): -1.251 -0.085 -1.471 2.550 -0.260 -0.007 RESID 203 (P): ----- 0.082 0.183 1.345 0.271 ----- RESID 204 (T): -4.134 0.257 0.137 -2.214 0.308 -0.621 RESID 205 (Q): 2.092 0.161 0.246 -0.041 0.042 0.055 RESID 206 (V): -0.989 0.390 0.015 1.470 0.336 0.552 RESID 207 (E): -1.670 0.256 0.687 -0.002 0.312 0.031 RESID 208 (R): -1.381 0.102 -0.665 -0.184 0.309 -0.238 RESID 209 (I): -0.488 0.160 0.884 0.036 1.766 -0.183 RESID 210 (F): 0.232 -0.033 2.443 2.376 0.739 0.739 RESID 211 (Q): 1.418 -0.276 1.795 1.935 -1.199 0.006 RESID 212 (E): 2.962 0.305 0.271 -0.706 0.146 0.366 RESID 213 (S): -0.873 -0.058 0.764 0.158 -1.284 0.552 RESID 214 (V): 3.571 0.013 0.626 0.848 -0.307 -1.088 RESID 215 (Y): -0.957 -0.455 -0.535 1.794 -0.341 -0.495 RESID 216 (K): -2.527 -0.077 0.755 0.501 1.097 0.558 RESID 217 (T): 0.891 0.079 0.011 0.495 0.147 -0.247 RESID 218 (Q): 1.133 0.487 -0.760 -1.271 ----- 0.796 RESID 219 (Q): 3.038 -1.320 -0.418 -0.033 1.099 0.615 RESID 220 (T): -0.412 -0.396 -1.083 1.295 0.323 -0.189 RESID 221 (I): 0.343 -0.508 1.504 -0.006 0.117 -1.070 RESID 222 (W): 1.636 -0.954 0.668 -0.894 -2.887 -0.185 RESID 223 (K): 2.216 -0.788 0.345 0.586 0.682 0.183 RESID 224 (E): -1.256 -0.221 0.319 0.196 -0.103 -0.012 RESID 225 (T): -3.726 0.219 0.195 -0.959 1.714 0.029 RESID 226 (R): 2.473 0.052 -1.236 -2.319 -0.034 0.247 RESID 227 (N): -2.290 0.089 -1.533 -1.840 -0.217 -0.331 RESID 228 (M): 0.367 0.131 -2.063 -2.967 0.210 0.321 RESID 229 (V): 2.500 0.282 -1.222 -2.669 1.133 0.333 RESID 230 (Q): 1.261 0.309 ----- -2.212 0.390 0.633 RESID 231 (R): ----- -0.298 1.287 1.056 ----- ----- RESID 232 (Q): 1.914 -0.246 0.212 0.186 -2.909 0.030 RESID 233 (F): -0.133 -0.042 0.669 1.561 -0.257 0.498 RESID 234 (I): 2.242 0.108 -1.980 -1.059 -0.346 0.260 DATA CS_STAT_INFO N RMS: 3.475 ppm Count: 140 Average Difference: -0.067 +/- 3.487 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 167 Average Difference: 0.006 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 1.347 ppm Count: 147 Average Difference: -0.126 +/- 1.346 ppm DATA CS_STAT_INFO CA RMS: 1.442 ppm Count: 159 Average Difference: -0.279 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 153 Average Difference: -0.105 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 147 Average Difference: -0.136 +/- 0.636 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.670 -0.202 RESID 71 (P): C 176.962 176.962 177.802 -0.840 RESID 71 (P): CA 63.105 63.105 62.158 0.947 RESID 71 (P): CB 32.338 32.338 32.605 -0.267 RESID 72 (L): N 122.020 122.020 123.311 -1.291 RESID 72 (L): HA 4.351 4.351 4.229 0.122 RESID 72 (L): C 177.920 177.920 177.679 0.241 RESID 72 (L): CA 55.418 55.418 56.312 -0.895 RESID 72 (L): CB 42.186 42.186 41.658 0.528 RESID 72 (L): H 8.595 8.595 8.518 0.077 RESID 73 (G): N 110.197 110.197 107.672 2.525 RESID 73 (G): C 174.348 174.348 173.871 0.477 RESID 73 (G): CA 45.334 45.334 44.297 1.037 RESID 73 (G): H 8.542 8.542 8.082 0.460 RESID 74 (S): N 115.475 115.475 115.775 -0.300 RESID 74 (S): HA 4.450 4.450 4.395 0.055 RESID 74 (S): C 174.565 174.565 174.414 0.151 RESID 74 (S): CA 58.570 58.570 57.965 0.605 RESID 74 (S): CB 63.898 63.898 64.280 -0.382 RESID 74 (S): H 8.229 8.229 7.963 0.266 RESID 75 (E): N 122.107 122.107 121.235 0.872 RESID 75 (E): HA 4.368 4.368 4.150 0.218 RESID 75 (E): C 176.281 176.281 175.992 0.289 RESID 75 (E): CA 56.552 56.552 57.252 -0.700 RESID 75 (E): CB 30.276 30.276 29.958 0.318 RESID 75 (E): H 8.566 8.566 8.383 0.183 RESID 76 (E): N 122.031 122.031 124.636 -2.605 RESID 76 (E): HA 4.438 4.438 4.589 -0.151 RESID 76 (E): C 175.709 175.709 175.254 0.455 RESID 76 (E): CA 56.644 56.644 55.908 0.736 RESID 76 (E): CB 30.639 30.639 30.953 -0.314 RESID 76 (E): H 8.454 8.454 8.446 0.008 RESID 77 (V): N 121.821 121.821 124.283 -2.462 RESID 77 (V): HA 4.201 4.201 4.426 -0.225 RESID 77 (V): C 173.726 173.726 174.271 -0.545 RESID 77 (V): CA 61.275 61.275 61.243 0.032 RESID 77 (V): CB 34.463 34.463 34.267 0.196 RESID 77 (V): H 8.307 8.307 8.426 -0.119 RESID 78 (F): N 127.881 127.881 121.785 6.096 RESID 78 (F): HA 3.830 3.830 4.397 -0.567 RESID 78 (F): C 175.289 175.289 175.016 0.273 RESID 78 (F): CA 55.571 55.571 57.604 -2.033 RESID 78 (F): CB 38.141 38.141 38.792 -0.651 RESID 78 (F): H 8.450 8.450 8.380 0.070 RESID 79 (L): N 128.836 128.836 120.652 8.184 RESID 79 (L): HA 3.882 3.882 3.983 -0.101 RESID 79 (L): C 176.524 176.524 176.592 -0.068 RESID 79 (L): CA 54.976 54.976 56.011 -1.035 RESID 79 (L): CB 42.313 42.313 42.585 -0.272 RESID 79 (L): H 7.563 7.563 7.535 0.028 RESID 80 (K): N 117.990 117.990 124.259 -6.269 RESID 80 (K): HA 4.242 4.242 4.376 -0.134 RESID 80 (K): C 175.996 175.996 176.143 -0.147 RESID 80 (K): CA 60.912 60.912 59.000 1.912 RESID 80 (K): CB 32.044 32.044 34.807 -2.763 RESID 80 (K): H 8.391 8.391 8.127 0.264 RESID 81 (F): N 106.529 106.529 114.108 -7.579 RESID 81 (F): HA 6.391 6.391 4.719 1.672 RESID 81 (F): C 172.583 172.583 173.104 -0.521 RESID 81 (F): CA 55.220 55.220 56.810 -1.590 RESID 81 (F): CB 42.967 42.967 40.454 2.513 RESID 81 (F): H 6.761 6.761 7.661 -0.900 RESID 82 (V): HA 4.995 4.995 4.637 0.358 RESID 82 (V): C 176.693 176.693 174.265 2.428 RESID 82 (V): CA 60.222 60.222 59.520 0.702 RESID 82 (V): CB 36.508 36.508 34.798 1.710 RESID 82 (V): H 7.792 7.792 7.955 -0.163 RESID 83 (I): N 124.817 124.817 124.837 -0.020 RESID 83 (I): HA 4.943 4.943 4.205 0.738 RESID 83 (I): C 174.354 174.354 173.887 0.467 RESID 83 (I): CA 60.694 60.694 60.059 0.635 RESID 83 (I): CB 38.611 38.611 38.781 -0.170 RESID 83 (I): H 9.025 9.025 7.672 1.353 RESID 84 (L): N 132.312 132.312 129.286 3.026 RESID 84 (L): HA 4.667 4.667 3.881 0.786 RESID 84 (L): C 175.232 175.232 175.149 0.083 RESID 84 (L): CA 55.291 55.291 55.068 0.223 RESID 84 (L): CB 42.706 42.706 40.697 2.010 RESID 84 (L): H 10.066 10.066 8.194 1.872 RESID 85 (H): HA 5.573 5.573 4.749 0.824 RESID 85 (H): C 172.642 172.642 173.634 -0.992 RESID 85 (H): CA 51.307 51.307 52.377 -1.070 RESID 85 (H): CB 34.598 34.598 31.148 3.450 RESID 85 (H): H 8.988 8.988 7.819 1.169 RESID 86 (A): N 123.524 123.524 120.600 2.924 RESID 86 (A): HA 4.543 4.543 4.702 -0.159 RESID 86 (A): C 181.404 181.404 177.379 4.025 RESID 86 (A): CA 51.443 51.443 50.229 1.214 RESID 86 (A): CB 18.995 18.995 21.118 -2.123 RESID 86 (A): H 9.436 9.436 7.816 1.620 RESID 87 (E): N 129.719 129.719 118.894 10.825 RESID 87 (E): HA 4.001 4.001 3.992 0.009 RESID 87 (E): C 179.956 179.956 176.612 3.344 RESID 87 (E): CA 61.029 61.029 58.570 2.459 RESID 87 (E): CB 29.373 29.373 29.679 -0.306 RESID 87 (E): H 9.922 9.922 8.941 0.981 RESID 88 (D): N 117.980 117.980 118.390 -0.410 RESID 88 (D): HA 4.695 4.695 4.564 0.131 RESID 88 (D): C 175.596 175.596 176.177 -0.581 RESID 88 (D): CA 56.427 56.427 55.584 0.843 RESID 88 (D): CB 40.671 40.671 41.150 -0.479 RESID 88 (D): H 9.212 9.212 8.299 0.913 RESID 89 (D): N 116.739 116.739 115.994 0.745 RESID 89 (D): HA 5.377 5.377 4.877 0.500 RESID 89 (D): C 175.723 175.723 175.916 -0.193 RESID 89 (D): CA 53.345 53.345 53.420 -0.075 RESID 89 (D): CB 41.907 41.907 41.323 0.584 RESID 89 (D): H 7.794 7.794 7.652 0.142 RESID 90 (T): N 118.331 118.331 114.638 3.693 RESID 90 (T): HA 3.307 3.307 3.375 -0.068 RESID 90 (T): C 174.378 174.378 175.483 -1.105 RESID 90 (T): CA 68.635 68.635 65.634 3.001 RESID 90 (T): CB 69.205 69.205 68.506 0.699 RESID 90 (T): H 7.605 7.605 7.855 -0.250 RESID 91 (D): N 119.419 119.419 118.862 0.557 RESID 91 (D): HA 4.367 4.367 4.409 -0.042 RESID 91 (D): C 178.972 178.972 177.897 1.075 RESID 91 (D): CA 58.174 58.174 58.100 0.074 RESID 91 (D): CB 39.565 39.565 40.587 -1.022 RESID 91 (D): H 8.708 8.708 8.665 0.043 RESID 92 (E): N 124.598 124.598 120.533 4.065 RESID 92 (E): HA 4.626 4.626 4.176 0.450 RESID 92 (E): C 177.696 177.696 178.042 -0.346 RESID 92 (E): CA 57.870 57.870 58.681 -0.811 RESID 92 (E): CB 29.396 29.396 29.169 0.227 RESID 92 (E): H 7.833 7.833 7.963 -0.130 RESID 93 (A): N 121.509 121.509 121.831 -0.322 RESID 93 (A): HA 3.799 3.799 4.190 -0.391 RESID 93 (A): C 178.965 178.965 179.595 -0.630 RESID 93 (A): CA 55.630 55.630 54.973 0.657 RESID 93 (A): CB 17.944 17.944 18.511 -0.567 RESID 93 (A): H 8.407 8.407 7.901 0.506 RESID 94 (L): N 119.066 119.066 119.831 -0.765 RESID 94 (L): HA 4.017 4.017 4.389 -0.372 RESID 94 (L): C 178.508 178.508 178.216 0.292 RESID 94 (L): CA 57.768 57.768 57.494 0.274 RESID 94 (L): CB 42.130 42.130 41.444 0.686 RESID 94 (L): H 8.436 8.436 7.650 0.786 RESID 95 (R): N 120.555 120.555 120.342 0.213 RESID 95 (R): HA 3.992 3.992 3.999 -0.007 RESID 95 (R): C 180.277 180.277 179.019 1.258 RESID 95 (R): CA 60.067 60.067 58.810 1.257 RESID 95 (R): CB 29.175 29.175 29.582 -0.407 RESID 95 (R): H 7.856 7.856 8.349 -0.493 RESID 96 (V): N 120.718 120.718 118.399 2.319 RESID 96 (V): HA 3.524 3.524 3.903 -0.379 RESID 96 (V): C 176.850 176.850 177.086 -0.236 RESID 96 (V): CA 66.850 66.850 66.009 0.841 RESID 96 (V): CB 31.434 31.434 32.343 -0.909 RESID 96 (V): H 8.248 8.248 8.121 0.127 RESID 97 (Q): N 121.635 121.635 119.751 1.884 RESID 97 (Q): HA 3.792 3.792 4.089 -0.297 RESID 97 (Q): C 177.862 177.862 178.712 -0.850 RESID 97 (Q): CA 60.233 60.233 58.970 1.263 RESID 97 (Q): CB 27.897 27.897 27.992 -0.095 RESID 97 (Q): H 8.973 8.973 7.946 1.027 RESID 98 (N): N 116.684 116.684 117.376 -0.692 RESID 98 (N): HA 4.526 4.526 4.610 -0.084 RESID 98 (N): C 176.429 176.429 176.855 -0.426 RESID 98 (N): CA 56.129 56.129 55.788 0.342 RESID 98 (N): CB 37.819 37.819 39.025 -1.206 RESID 98 (N): H 8.465 8.465 8.426 0.039 RESID 99 (L): N 122.785 122.785 118.858 3.927 RESID 99 (L): HA 4.342 4.342 4.461 -0.119 RESID 99 (L): C 179.296 179.296 178.339 0.957 RESID 99 (L): CA 58.282 58.282 57.076 1.206 RESID 99 (L): CB 43.059 43.059 42.340 0.719 RESID 99 (L): H 8.140 8.140 8.203 -0.063 RESID 100 (L): N 117.443 117.443 120.161 -2.718 RESID 100 (L): HA 4.004 4.004 4.415 -0.411 RESID 100 (L): C 179.062 179.062 178.261 0.801 RESID 100 (L): CA 58.304 58.304 57.628 0.676 RESID 100 (L): CB 41.189 41.189 41.737 -0.548 RESID 100 (L): H 8.371 8.371 8.925 -0.554 RESID 101 (Q): N 114.953 114.953 118.247 -3.294 RESID 101 (Q): HA 4.187 4.187 4.395 -0.208 RESID 101 (Q): C 177.814 177.814 177.316 0.498 RESID 101 (Q): CA 59.512 59.512 58.500 1.012 RESID 101 (Q): CB 29.994 29.994 28.304 1.690 RESID 101 (Q): H 8.531 8.531 7.979 0.552 RESID 102 (D): N 117.937 117.937 119.433 -1.496 RESID 102 (D): HA 4.532 4.532 4.561 -0.029 RESID 102 (D): C 177.576 177.576 177.033 0.543 RESID 102 (D): CA 56.543 56.543 54.891 1.652 RESID 102 (D): CB 40.049 40.049 42.003 -1.954 RESID 102 (D): H 9.018 9.018 7.387 1.631 RESID 103 (D): N 118.802 118.802 119.574 -0.772 RESID 103 (D): HA 4.538 4.538 4.160 0.378 RESID 103 (D): C 178.115 178.115 177.162 0.953 RESID 103 (D): CA 56.612 56.612 56.464 0.148 RESID 103 (D): CB 39.856 39.856 40.506 -0.650 RESID 103 (D): H 7.950 7.950 8.454 -0.504 RESID 104 (F): N 112.778 112.778 117.389 -4.611 RESID 104 (F): HA 4.625 4.625 4.626 -0.001 RESID 104 (F): C 176.336 176.336 176.600 -0.264 RESID 104 (F): CA 58.303 58.303 58.271 0.032 RESID 104 (F): CB 40.282 40.282 40.395 -0.113 RESID 104 (F): H 7.181 7.181 7.659 -0.478 RESID 105 (G): N 108.053 108.053 107.055 0.998 RESID 105 (G): C 174.593 174.593 174.458 0.135 RESID 105 (G): CA 47.237 47.237 44.861 2.376 RESID 105 (G): H 6.783 6.783 7.704 -0.921 RESID 106 (I): N 124.005 124.005 123.585 0.420 RESID 106 (I): HA 3.837 3.837 3.818 0.019 RESID 106 (I): C 172.315 172.315 175.072 -2.757 RESID 106 (I): CA 60.252 60.252 60.940 -0.688 RESID 106 (I): CB 36.494 36.494 34.839 1.655 RESID 106 (I): H 8.682 8.682 8.756 -0.074 RESID 107 (K): N 121.927 121.927 124.983 -3.056 RESID 107 (K): HA 4.697 4.697 4.980 -0.283 RESID 107 (K): CA 53.101 53.101 52.427 0.674 RESID 107 (K): CB 35.257 35.257 34.212 1.046 RESID 107 (K): H 8.084 8.084 8.446 -0.362 RESID 108 (P): HA 4.699 4.699 4.517 0.182 RESID 108 (P): C 174.803 174.803 175.953 -1.150 RESID 108 (P): CA 62.155 62.155 62.653 -0.498 RESID 108 (P): CB 34.658 34.658 32.636 2.022 RESID 109 (G): N 109.491 109.491 110.181 -0.690 RESID 109 (G): C 171.469 171.469 173.248 -1.779 RESID 109 (G): CA 43.517 43.517 44.079 -0.562 RESID 109 (G): H 7.983 7.983 8.461 -0.478 RESID 110 (I): N 113.678 113.678 124.858 -11.180 RESID 110 (I): HA 4.804 4.804 4.565 0.239 RESID 110 (I): C 174.798 174.798 174.436 0.362 RESID 110 (I): CA 59.955 59.955 58.963 0.992 RESID 110 (I): CB 43.231 43.231 42.283 0.948 RESID 110 (I): H 7.176 7.176 7.734 -0.558 RESID 111 (I): N 115.809 115.809 120.548 -4.739 RESID 111 (I): HA 5.144 5.144 4.141 1.003 RESID 111 (I): C 177.098 177.098 175.173 1.925 RESID 111 (I): CA 60.036 60.036 59.820 0.216 RESID 111 (I): CB 38.631 38.631 39.476 -0.845 RESID 111 (I): H 8.371 8.371 8.057 0.314 RESID 112 (F): N 123.974 123.974 120.948 3.026 RESID 112 (F): HA 4.223 4.223 4.415 -0.192 RESID 112 (F): C 177.023 177.023 175.467 1.556 RESID 112 (F): CA 61.757 61.757 58.751 3.006 RESID 112 (F): CB 40.379 40.379 39.853 0.526 RESID 112 (F): H 9.410 9.410 7.711 1.699 RESID 113 (A): HA 4.164 4.164 4.377 -0.213 RESID 113 (A): CA 54.431 54.431 53.284 1.147 RESID 113 (A): CB 19.709 19.709 18.829 0.880 RESID 113 (A): H 9.707 9.707 8.533 1.174 RESID 114 (E): HA 4.380 4.380 4.428 -0.048 RESID 114 (E): C 176.521 176.521 176.662 -0.141 RESID 114 (E): CA 55.915 55.915 56.031 -0.116 RESID 114 (E): CB 30.180 30.180 30.307 -0.127 RESID 114 (E): H 7.804 7.804 7.622 0.182 RESID 115 (M): N 121.325 121.325 121.200 0.125 RESID 115 (M): HA 4.303 4.303 4.276 0.027 RESID 115 (M): C 173.968 173.968 174.645 -0.677 RESID 115 (M): CA 55.062 55.062 55.440 -0.378 RESID 115 (M): CB 31.976 31.976 33.226 -1.250 RESID 115 (M): H 7.514 7.514 7.452 0.062 RESID 116 (P): HA 4.292 4.292 4.372 -0.080 RESID 116 (P): C 176.829 176.829 176.483 0.346 RESID 116 (P): CA 63.807 63.807 63.600 0.207 RESID 116 (P): CB 31.459 31.459 31.945 -0.486 RESID 117 (H): HA 4.680 4.680 4.279 0.401 RESID 117 (H): C 175.685 175.685 175.652 0.033 RESID 117 (H): CA 55.391 55.391 57.498 -2.107 RESID 117 (H): CB 29.986 29.986 30.174 -0.188 RESID 117 (H): H 8.366 8.366 8.243 0.123 RESID 118 (G): N 108.899 108.899 112.312 -3.413 RESID 118 (G): CA 45.325 45.325 44.664 0.660 RESID 118 (G): H 8.450 8.450 7.572 0.878 RESID 119 (R): N 118.493 118.493 119.469 -0.976 RESID 119 (R): H 8.340 8.340 8.280 0.059 RESID 120 (Q): CB 29.683 29.683 29.499 0.184 RESID 120 (Q): H 7.925 7.925 8.196 -0.271 RESID 121 (H): HA 4.523 4.523 4.639 -0.116 RESID 121 (H): CA 56.604 56.604 55.792 0.812 RESID 121 (H): CB 30.351 30.351 31.344 -0.993 RESID 122 (L): N 121.248 121.248 119.919 1.329 RESID 122 (L): HA 4.217 4.217 4.398 -0.181 RESID 122 (L): CA 55.093 55.093 54.799 0.294 RESID 122 (L): CB 41.911 41.911 44.656 -2.744 RESID 122 (L): H 7.991 7.991 7.707 0.284 RESID 123 (Q): N 120.331 120.331 118.678 1.653 RESID 123 (Q): CB 29.674 29.674 29.302 0.372 RESID 123 (Q): H 8.324 8.324 8.136 0.188 RESID 124 (N): HA 3.904 3.904 4.862 -0.958 RESID 125 (L): HA 3.585 3.585 4.133 -0.548 RESID 125 (L): C 178.480 178.480 178.238 0.242 RESID 125 (L): CA 57.197 57.197 57.309 -0.112 RESID 125 (L): CB 40.425 40.425 40.776 -0.351 RESID 126 (D): N 118.356 118.356 118.207 0.149 RESID 126 (D): HA 4.423 4.423 4.406 0.017 RESID 126 (D): C 179.291 179.291 177.404 1.887 RESID 126 (D): CA 57.729 57.729 56.556 1.173 RESID 126 (D): CB 40.101 40.101 40.613 -0.512 RESID 126 (D): H 7.786 7.786 8.612 -0.826 RESID 127 (D): HA 4.535 4.535 4.430 0.105 RESID 127 (D): CA 56.882 56.882 56.736 0.146 RESID 127 (D): CB 39.678 39.678 40.307 -0.629 RESID 128 (A): HA 3.996 3.996 4.330 -0.334 RESID 128 (A): CA 54.072 54.072 53.907 0.165 RESID 128 (A): CB 18.621 18.621 19.128 -0.507 RESID 129 (V): N 113.952 113.952 115.710 -1.758 RESID 129 (V): HA 5.338 5.338 4.073 1.265 RESID 129 (V): CA 62.445 62.445 62.357 0.088 RESID 129 (V): CB 33.008 33.008 30.870 2.138 RESID 129 (V): H 7.791 7.791 7.950 -0.159 RESID 130 (N): HA 4.230 4.230 5.048 -0.818 RESID 130 (N): CB 41.594 41.594 40.984 0.610 RESID 130 (N): H 7.120 7.120 7.418 -0.298 RESID 131 (G): C 172.482 172.482 173.018 -0.536 RESID 131 (G): CA 45.545 45.545 45.449 0.096 RESID 132 (S): N 111.392 111.392 113.114 -1.722 RESID 132 (S): HA 4.401 4.401 4.358 0.043 RESID 132 (S): C 172.693 172.693 172.936 -0.243 RESID 132 (S): CA 55.450 55.450 57.030 -1.580 RESID 132 (S): CB 66.854 66.854 65.104 1.750 RESID 132 (S): H 7.189 7.189 7.236 -0.047 RESID 133 (A): N 121.359 121.359 121.377 -0.018 RESID 133 (A): HA 4.435 4.435 4.412 0.023 RESID 133 (A): C 177.717 177.717 175.496 2.221 RESID 133 (A): CA 53.160 53.160 51.688 1.472 RESID 133 (A): CB 18.578 18.578 19.753 -1.175 RESID 133 (A): H 6.930 6.930 8.539 -1.609 RESID 134 (W): N 114.958 114.958 114.307 0.651 RESID 134 (W): HA 5.855 5.855 5.228 0.627 RESID 134 (W): C 177.146 177.146 174.609 2.537 RESID 134 (W): CA 58.416 58.416 56.543 1.873 RESID 134 (W): CB 32.868 32.868 32.932 -0.064 RESID 134 (W): H 7.872 7.872 7.477 0.395 RESID 135 (T): N 121.820 121.820 109.710 12.110 RESID 135 (T): HA 5.278 5.278 5.202 0.076 RESID 135 (T): C 173.684 173.684 173.680 0.004 RESID 135 (T): CA 62.154 62.154 61.159 0.995 RESID 135 (T): CB 69.761 69.761 71.317 -1.556 RESID 135 (T): H 8.979 8.979 8.788 0.191 RESID 136 (I): N 128.878 128.878 126.528 2.350 RESID 136 (I): HA 4.946 4.946 5.237 -0.291 RESID 136 (I): C 175.262 175.262 175.130 0.132 RESID 136 (I): CA 59.626 59.626 60.419 -0.793 RESID 136 (I): CB 39.775 39.775 39.883 -0.108 RESID 136 (I): H 9.521 9.521 8.068 1.453 RESID 137 (L): N 126.554 126.554 125.935 0.619 RESID 137 (L): HA 4.786 4.786 5.120 -0.334 RESID 137 (L): C 173.786 173.786 176.398 -2.612 RESID 137 (L): CA 52.498 52.498 53.041 -0.543 RESID 137 (L): CB 41.216 41.216 43.403 -2.187 RESID 137 (L): H 8.539 8.539 8.189 0.350 RESID 138 (L): N 126.236 126.236 125.524 0.712 RESID 138 (L): HA 4.312 4.312 4.271 0.041 RESID 138 (L): C 173.751 173.751 176.288 -2.537 RESID 138 (L): CA 54.761 54.761 54.168 0.593 RESID 138 (L): CB 41.669 41.669 40.590 1.079 RESID 138 (L): H 7.954 7.954 7.988 -0.034 RESID 139 (L): N 126.937 126.937 127.305 -0.368 RESID 139 (L): HA 3.632 3.632 4.354 -0.722 RESID 139 (L): C 173.927 173.927 176.659 -2.732 RESID 139 (L): CA 56.748 56.748 54.780 1.968 RESID 139 (L): CB 40.962 40.962 40.180 0.782 RESID 139 (L): H 8.737 8.737 8.127 0.610 RESID 140 (T): N 116.658 116.658 117.680 -1.022 RESID 140 (T): HA 4.846 4.846 4.608 0.238 RESID 140 (T): C 175.516 175.516 174.879 0.637 RESID 140 (T): CA 59.850 59.850 60.419 -0.569 RESID 140 (T): CB 73.512 73.512 72.272 1.240 RESID 140 (T): H 7.223 7.223 7.905 -0.682 RESID 141 (E): N 120.916 120.916 122.249 -1.333 RESID 141 (E): HA 4.151 4.151 3.934 0.217 RESID 141 (E): C 179.685 179.685 177.909 1.776 RESID 141 (E): CA 60.026 60.026 61.058 -1.032 RESID 141 (E): CB 28.761 28.761 29.508 -0.747 RESID 141 (E): H 9.694 9.694 9.131 0.563 RESID 142 (N): N 118.393 118.393 117.095 1.298 RESID 142 (N): HA 4.463 4.463 4.603 -0.140 RESID 142 (N): C 176.654 176.654 176.746 -0.092 RESID 142 (N): CA 56.306 56.306 54.831 1.475 RESID 142 (N): CB 37.416 37.416 37.839 -0.423 RESID 142 (N): H 8.390 8.390 8.381 0.009 RESID 143 (F): N 116.911 116.911 121.982 -5.071 RESID 143 (F): HA 4.300 4.300 4.266 0.034 RESID 143 (F): C 177.764 177.764 176.832 0.932 RESID 143 (F): CA 61.410 61.410 60.130 1.280 RESID 143 (F): CB 39.996 39.996 39.193 0.803 RESID 143 (F): H 7.857 7.857 8.083 -0.226 RESID 144 (L): N 120.359 120.359 121.969 -1.610 RESID 144 (L): HA 4.113 4.113 3.947 0.166 RESID 144 (L): C 177.076 177.076 178.652 -1.576 RESID 144 (L): CA 57.663 57.663 58.498 -0.835 RESID 144 (L): CB 42.413 42.413 41.134 1.279 RESID 144 (L): H 8.054 8.054 8.104 -0.050 RESID 145 (R): N 116.602 116.602 118.207 -1.605 RESID 145 (R): HA 4.091 4.091 4.117 -0.026 RESID 145 (R): C 177.311 177.311 178.660 -1.349 RESID 145 (R): CA 58.679 58.679 58.605 0.074 RESID 145 (R): CB 31.253 31.253 28.999 2.254 RESID 145 (R): H 7.801 7.801 8.042 -0.241 RESID 146 (D): N 113.741 113.741 118.194 -4.453 RESID 146 (D): HA 4.869 4.869 4.486 0.383 RESID 146 (D): C 177.071 177.071 177.382 -0.311 RESID 146 (D): CA 55.630 55.630 57.219 -1.589 RESID 146 (D): CB 42.599 42.599 40.870 1.729 RESID 146 (D): H 8.356 8.356 8.021 0.335 RESID 147 (T): N 116.904 116.904 111.717 5.187 RESID 147 (T): HA 4.337 4.337 4.026 0.311 RESID 147 (T): C 176.428 176.428 175.916 0.512 RESID 147 (T): CA 65.465 65.465 63.005 2.460 RESID 147 (T): CB 68.835 68.835 68.492 0.343 RESID 147 (T): H 7.740 7.740 7.711 0.029 RESID 148 (W): N 120.338 120.338 123.188 -2.850 RESID 148 (W): HA 3.825 3.825 4.632 -0.807 RESID 148 (W): C 176.661 176.661 176.699 -0.038 RESID 148 (W): CA 58.972 58.972 59.324 -0.352 RESID 148 (W): CB 30.748 30.748 30.744 0.004 RESID 148 (W): H 8.245 8.245 8.620 -0.375 RESID 149 (C): N 111.177 111.177 119.947 -8.770 RESID 149 (C): HA 4.127 4.127 4.300 -0.173 RESID 149 (C): C 174.065 174.065 176.170 -2.105 RESID 149 (C): CA 58.482 58.482 61.230 -2.748 RESID 149 (C): CB 26.987 26.987 28.426 -1.439 RESID 149 (C): H 7.045 7.045 8.143 -1.098 RESID 150 (N): N 118.034 118.034 118.544 -0.510 RESID 150 (N): HA 5.218 5.218 4.504 0.714 RESID 150 (N): C 175.839 175.839 177.649 -1.810 RESID 150 (N): CA 53.355 53.355 56.810 -3.455 RESID 150 (N): CB 40.393 40.393 38.499 1.894 RESID 150 (N): H 7.589 7.589 7.686 -0.097 RESID 151 (F): N 122.427 122.427 118.021 4.406 RESID 151 (F): HA 3.886 3.886 4.531 -0.645 RESID 151 (F): CA 61.683 61.683 59.704 1.979 RESID 151 (F): CB 37.439 37.439 38.315 -0.876 RESID 151 (F): H 7.857 7.857 7.845 0.012 RESID 152 (Q): N 109.068 109.068 118.438 -9.370 RESID 152 (Q): HA 3.904 3.904 3.834 0.070 RESID 152 (Q): C 175.732 175.732 177.744 -2.012 RESID 152 (Q): CA 57.067 57.067 58.499 -1.432 RESID 152 (Q): CB 27.431 27.431 28.624 -1.193 RESID 152 (Q): H 7.641 7.641 7.776 -0.135 RESID 153 (F): N 117.576 117.576 117.060 0.516 RESID 153 (F): HA 4.410 4.410 4.480 -0.070 RESID 153 (F): C 174.659 174.659 175.811 -1.152 RESID 153 (F): CA 57.631 57.631 58.017 -0.386 RESID 153 (F): CB 38.362 38.362 40.363 -2.001 RESID 153 (F): H 6.917 6.917 7.689 -0.772 RESID 154 (Y): N 120.952 120.952 119.698 1.254 RESID 154 (Y): HA 4.734 4.734 4.633 0.101 RESID 154 (Y): C 175.226 175.226 176.132 -0.906 RESID 154 (Y): CA 58.430 58.430 55.800 2.630 RESID 154 (Y): CB 38.287 38.287 37.347 0.939 RESID 154 (Y): H 7.742 7.742 8.552 -0.810 RESID 155 (T): N 119.999 119.999 119.985 0.014 RESID 155 (T): HA 3.791 3.791 3.923 -0.132 RESID 155 (T): C 176.811 176.811 176.020 0.791 RESID 155 (T): CA 66.374 66.374 64.569 1.806 RESID 155 (T): CB 69.285 69.285 68.566 0.719 RESID 155 (T): H 8.908 8.908 8.458 0.450 RESID 156 (S): N 119.594 119.594 116.658 2.936 RESID 156 (S): HA 4.382 4.382 4.195 0.187 RESID 156 (S): C 176.859 176.859 176.021 0.838 RESID 156 (S): CA 62.313 62.313 61.344 0.969 RESID 156 (S): CB 62.501 62.501 62.916 -0.415 RESID 156 (S): H 9.186 9.186 8.261 0.925 RESID 157 (L): N 122.924 122.924 118.504 4.420 RESID 157 (L): HA 3.933 3.933 4.152 -0.219 RESID 157 (L): C 178.537 178.537 178.057 0.480 RESID 157 (L): CA 58.194 58.194 56.208 1.986 RESID 157 (L): CB 41.231 41.231 41.011 0.220 RESID 157 (L): H 7.734 7.734 7.492 0.242 RESID 158 (M): N 116.451 116.451 118.417 -1.966 RESID 158 (M): HA 4.510 4.510 4.125 0.385 RESID 158 (M): C 179.292 179.292 177.897 1.395 RESID 158 (M): CA 56.193 56.193 58.046 -1.853 RESID 158 (M): H 8.366 8.366 7.665 0.701 RESID 159 (N): N 118.316 118.316 116.200 2.116 RESID 159 (N): HA 4.569 4.569 4.629 -0.060 RESID 159 (N): C 177.766 177.766 176.214 1.552 RESID 159 (N): CA 56.009 56.009 54.716 1.293 RESID 159 (N): CB 36.843 36.843 38.173 -1.330 RESID 159 (N): H 8.534 8.534 8.214 0.320 RESID 160 (S): N 115.660 115.660 116.396 -0.736 RESID 160 (S): HA 4.580 4.580 4.261 0.319 RESID 160 (S): C 180.435 180.435 176.447 3.988 RESID 160 (S): CA 61.615 61.615 60.873 0.742 RESID 160 (S): CB 62.656 62.656 63.447 -0.791 RESID 160 (S): H 8.154 8.154 7.188 0.966 RESID 161 (V): N 125.026 125.026 117.384 7.642 RESID 161 (V): HA 3.579 3.579 3.867 -0.288 RESID 161 (V): C 176.113 176.113 175.548 0.565 RESID 161 (V): CA 67.327 67.327 64.927 2.400 RESID 161 (V): CB 31.640 31.640 31.612 0.028 RESID 161 (V): H 8.861 8.861 8.174 0.687 RESID 162 (N): N 114.341 114.341 116.639 -2.298 RESID 162 (N): HA 4.817 4.817 4.574 0.243 RESID 162 (N): C 174.019 174.019 175.857 -1.838 RESID 162 (N): CA 53.401 53.401 54.401 -1.000 RESID 162 (N): CB 38.448 38.448 38.157 0.291 RESID 162 (N): H 8.116 8.116 7.466 0.650 RESID 163 (R): N 115.305 115.305 114.570 0.735 RESID 163 (R): HA 4.288 4.288 3.937 0.351 RESID 163 (R): C 176.343 176.343 175.063 1.280 RESID 163 (R): CA 57.698 57.698 56.968 0.730 RESID 163 (R): CB 27.739 27.739 27.181 0.558 RESID 163 (R): H 8.291 8.291 8.097 0.194 RESID 164 (Q): N 114.381 114.381 116.144 -1.763 RESID 164 (Q): HA 4.614 4.614 4.020 0.594 RESID 164 (Q): C 175.660 175.660 176.867 -1.207 RESID 164 (Q): CA 54.464 54.464 56.788 -2.324 RESID 164 (Q): CB 30.278 30.278 28.980 1.298 RESID 164 (Q): H 8.823 8.823 7.936 0.886 RESID 165 (H): N 123.565 123.565 114.475 9.090 RESID 165 (H): HA 4.237 4.237 4.604 -0.367 RESID 165 (H): C 176.474 176.474 174.093 2.381 RESID 165 (H): CA 57.096 57.096 54.976 2.120 RESID 165 (H): CB 31.549 31.549 27.565 3.984 RESID 165 (H): H 8.008 8.008 8.201 -0.193 RESID 166 (K): N 126.909 126.909 120.978 5.931 RESID 166 (K): HA 4.000 4.000 4.410 -0.410 RESID 166 (K): C 177.153 177.153 176.143 1.010 RESID 166 (K): CA 59.046 59.046 53.605 5.441 RESID 166 (K): CB 33.665 33.665 34.159 -0.494 RESID 166 (K): H 8.320 8.320 7.403 0.917 RESID 167 (Y): N 113.200 113.200 119.258 -6.058 RESID 167 (Y): HA 5.097 5.097 4.075 1.022 RESID 167 (Y): C 172.019 172.019 175.273 -3.254 RESID 167 (Y): CA 57.352 57.352 59.801 -2.449 RESID 167 (Y): CB 39.241 39.241 37.880 1.361 RESID 167 (Y): H 9.807 9.807 8.502 1.305 RESID 168 (N): N 125.160 125.160 115.883 9.277 RESID 168 (N): HA 5.260 5.260 4.690 0.570 RESID 168 (N): C 174.604 174.604 174.251 0.353 RESID 168 (N): CA 52.756 52.756 52.273 0.483 RESID 168 (N): CB 43.056 43.056 39.650 3.406 RESID 168 (N): H 7.910 7.910 6.887 1.023 RESID 169 (S): N 117.630 117.630 116.310 1.320 RESID 169 (S): HA 4.913 4.913 4.628 0.285 RESID 169 (S): C 173.136 173.136 173.258 -0.122 RESID 169 (S): CA 57.629 57.629 56.966 0.663 RESID 169 (S): CB 65.921 65.921 65.717 0.204 RESID 169 (S): H 7.778 7.778 8.353 -0.575 RESID 170 (V): N 120.328 120.328 126.205 -5.877 RESID 170 (V): HA 5.092 5.092 4.839 0.253 RESID 170 (V): C 175.461 175.461 175.397 0.064 RESID 170 (V): CA 60.171 60.171 61.417 -1.246 RESID 170 (V): CB 33.668 33.668 33.180 0.488 RESID 170 (V): H 8.203 8.203 8.338 -0.135 RESID 171 (I): N 123.237 123.237 128.239 -5.002 RESID 171 (I): HA 4.711 4.711 4.662 0.049 RESID 171 (I): C 174.028 174.028 173.191 0.837 RESID 171 (I): CA 56.099 56.099 57.654 -1.555 RESID 171 (I): CB 40.482 40.482 42.240 -1.758 RESID 171 (I): H 9.012 9.012 9.317 -0.305 RESID 172 (P): HA 4.595 4.595 4.795 -0.200 RESID 172 (P): C 174.587 174.587 176.021 -1.434 RESID 172 (P): CA 62.498 62.498 62.263 0.235 RESID 172 (P): CB 32.485 32.485 31.496 0.989 RESID 173 (M): N 123.316 123.316 126.293 -2.977 RESID 173 (M): HA 5.487 5.487 5.004 0.483 RESID 173 (M): C 173.766 173.766 174.775 -1.009 RESID 173 (M): CA 53.912 53.912 55.007 -1.095 RESID 173 (M): CB 36.600 36.600 35.896 0.704 RESID 173 (M): H 9.082 9.082 8.216 0.866 RESID 174 (R): N 127.500 127.500 122.358 5.142 RESID 174 (R): HA 5.000 5.000 4.961 0.039 RESID 174 (R): C 173.940 173.940 173.892 0.048 RESID 174 (R): CA 52.954 52.954 51.662 1.292 RESID 174 (R): CB 30.546 30.546 30.227 0.319 RESID 174 (R): H 8.822 8.822 8.524 0.298 RESID 175 (P): HA 4.744 4.744 4.571 0.173 RESID 175 (P): C 175.505 175.505 176.922 -1.417 RESID 175 (P): CA 61.837 61.837 62.133 -0.296 RESID 175 (P): CB 33.332 33.332 32.841 0.491 RESID 176 (L): N 115.861 115.861 121.861 -6.000 RESID 176 (L): HA 3.674 3.674 4.219 -0.545 RESID 176 (L): C 177.418 177.418 178.135 -0.717 RESID 176 (L): CA 57.282 57.282 56.858 0.424 RESID 176 (L): CB 43.799 43.799 41.289 2.510 RESID 176 (L): H 8.092 8.092 8.272 -0.180 RESID 177 (N): N 110.979 110.979 115.989 -5.010 RESID 177 (N): HA 4.731 4.731 4.570 0.161 RESID 177 (N): C 173.079 173.079 175.252 -2.173 RESID 177 (N): CA 52.423 52.423 54.444 -2.022 RESID 177 (N): CB 39.418 39.418 38.141 1.278 RESID 177 (N): H 7.181 7.181 8.309 -1.128 RESID 178 (N): N 117.997 117.997 118.277 -0.280 RESID 178 (N): HA 4.367 4.367 4.997 -0.630 RESID 178 (N): CA 53.426 53.426 50.482 2.944 RESID 178 (N): CB 38.787 38.787 40.034 -1.247 RESID 178 (N): H 9.052 9.052 7.999 1.053 RESID 179 (P): HA 4.430 4.430 4.363 0.067 RESID 179 (P): C 177.073 177.073 175.502 1.571 RESID 179 (P): CA 62.810 62.810 62.531 0.279 RESID 179 (P): CB 31.286 31.286 31.975 -0.689 RESID 180 (L): N 123.894 123.894 125.724 -1.830 RESID 180 (L): HA 4.309 4.309 4.810 -0.501 RESID 180 (L): C 174.352 174.352 175.348 -0.996 RESID 180 (L): CA 51.976 51.976 51.429 0.547 RESID 180 (L): CB 43.561 43.561 44.251 -0.690 RESID 180 (L): H 7.873 7.873 8.386 -0.513 RESID 181 (P): HA 4.406 4.406 4.637 -0.231 RESID 181 (P): C 178.584 178.584 177.919 0.665 RESID 181 (P): CA 63.248 63.248 62.457 0.791 RESID 181 (P): CB 32.570 32.570 32.393 0.177 RESID 182 (R): N 126.222 126.222 118.507 7.715 RESID 182 (R): HA 3.709 3.709 3.946 -0.237 RESID 182 (R): C 179.685 179.685 176.488 3.197 RESID 182 (R): CA 60.639 60.639 58.742 1.897 RESID 182 (R): CB 29.946 29.946 29.363 0.583 RESID 182 (R): H 9.236 9.236 8.565 0.671 RESID 183 (E): N 117.101 117.101 117.364 -0.263 RESID 183 (E): HA 4.152 4.152 4.140 0.012 RESID 183 (E): C 176.838 176.838 177.588 -0.750 RESID 183 (E): CA 58.799 58.799 57.932 0.867 RESID 183 (E): CB 28.263 28.263 29.423 -1.160 RESID 183 (E): H 9.859 9.859 8.319 1.540 RESID 184 (R): N 117.188 117.188 115.877 1.311 RESID 184 (R): HA 4.338 4.338 4.533 -0.195 RESID 184 (R): C 175.299 175.299 177.098 -1.799 RESID 184 (R): CA 55.164 55.164 55.719 -0.555 RESID 184 (R): CB 30.712 30.712 31.975 -1.263 RESID 184 (R): H 7.453 7.453 7.959 -0.506 RESID 185 (T): N 118.284 118.284 118.685 -0.401 RESID 185 (T): HA 3.847 3.847 4.326 -0.479 RESID 185 (T): C 172.217 172.217 173.060 -0.843 RESID 185 (T): CA 62.037 62.037 61.134 0.903 RESID 185 (T): CB 69.518 69.518 68.943 0.575 RESID 185 (T): H 7.395 7.395 7.790 -0.395 RESID 186 (P): HA 4.127 4.127 4.406 -0.279 RESID 186 (P): CA 62.876 62.876 61.654 1.222 RESID 186 (P): CB 32.646 32.646 32.178 0.468 RESID 187 (F): N 125.626 125.626 122.677 2.949 RESID 187 (F): HA 4.051 4.051 4.187 -0.136 RESID 187 (F): C 178.110 178.110 175.115 2.995 RESID 187 (F): CA 62.064 62.064 60.149 1.915 RESID 187 (F): CB 38.873 38.873 38.887 -0.014 RESID 187 (F): H 8.787 8.787 8.499 0.288 RESID 188 (A): N 118.568 118.568 121.422 -2.854 RESID 188 (A): HA 4.076 4.076 4.283 -0.207 RESID 188 (A): C 178.312 178.312 178.289 0.023 RESID 188 (A): CA 54.355 54.355 53.560 0.795 RESID 188 (A): CB 18.958 18.958 19.959 -1.001 RESID 188 (A): H 9.102 9.102 8.102 1.000 RESID 189 (L): N 109.912 109.912 117.347 -7.435 RESID 189 (L): HA 4.397 4.397 4.124 0.273 RESID 189 (L): C 177.467 177.467 178.007 -0.540 RESID 189 (L): CA 53.435 53.435 56.467 -3.032 RESID 189 (L): CB 41.928 41.928 41.579 0.349 RESID 189 (L): H 7.448 7.448 7.875 -0.427 RESID 190 (Q): N 118.822 118.822 116.666 2.156 RESID 190 (Q): HA 4.063 4.063 4.187 -0.124 RESID 190 (Q): C 176.574 176.574 176.605 -0.031 RESID 190 (Q): CA 57.898 57.898 57.364 0.534 RESID 190 (Q): CB 28.201 28.201 29.453 -1.252 RESID 190 (Q): H 7.589 7.589 8.259 -0.670 RESID 191 (T): N 107.881 107.881 110.980 -3.099 RESID 191 (T): HA 4.267 4.267 4.342 -0.075 RESID 191 (T): C 173.935 173.935 174.478 -0.543 RESID 191 (T): CA 61.435 61.435 61.745 -0.310 RESID 191 (T): CB 68.910 68.910 69.401 -0.491 RESID 191 (T): H 7.378 7.378 7.496 -0.118 RESID 192 (I): N 120.903 120.903 120.638 0.265 RESID 192 (I): HA 4.156 4.156 4.108 0.048 RESID 192 (I): C 175.244 175.244 175.612 -0.368 RESID 192 (I): CA 60.808 60.808 59.932 0.876 RESID 192 (I): CB 39.705 39.705 40.587 -0.882 RESID 192 (I): H 7.247 7.247 6.956 0.291 RESID 193 (N): N 123.645 123.645 122.894 0.751 RESID 193 (N): HA 4.434 4.434 4.485 -0.051 RESID 193 (N): C 173.775 173.775 174.510 -0.735 RESID 193 (N): CA 54.222 54.222 53.226 0.996 RESID 193 (N): CB 38.172 38.172 36.746 1.426 RESID 193 (N): H 8.491 8.491 8.764 -0.273 RESID 194 (A): N 123.573 123.573 124.336 -0.763 RESID 194 (A): HA 4.610 4.610 4.310 0.300 RESID 194 (A): C 177.967 177.967 176.707 1.260 RESID 194 (A): CA 50.876 50.876 51.837 -0.961 RESID 194 (A): CB 20.142 20.142 20.099 0.043 RESID 194 (A): H 8.028 8.028 8.331 -0.303 RESID 195 (L): N 120.688 120.688 123.653 -2.965 RESID 195 (L): HA 4.538 4.538 4.469 0.069 RESID 195 (L): C 175.857 175.857 175.933 -0.076 RESID 195 (L): CA 53.843 53.843 54.491 -0.648 RESID 195 (L): CB 44.325 44.325 43.430 0.895 RESID 195 (L): H 8.592 8.592 8.117 0.475 RESID 196 (E): N 125.671 125.671 124.500 1.171 RESID 196 (E): HA 4.751 4.751 4.518 0.233 RESID 196 (E): C 175.517 175.517 175.407 0.110 RESID 196 (E): CA 54.873 54.873 56.302 -1.429 RESID 196 (E): CB 30.224 30.224 31.111 -0.887 RESID 196 (E): H 9.179 9.179 8.866 0.313 RESID 197 (E): N 126.907 126.907 126.599 0.308 RESID 197 (E): HA 2.522 2.522 4.373 -1.851 RESID 197 (E): C 175.709 175.709 176.916 -1.207 RESID 197 (E): CA 58.585 58.585 57.934 0.652 RESID 197 (E): CB 30.408 30.408 30.646 -0.238 RESID 197 (E): H 7.843 7.843 8.494 -0.651 RESID 198 (E): N 113.112 113.112 117.895 -4.783 RESID 198 (E): HA 3.993 3.993 4.323 -0.330 RESID 198 (E): C 176.498 176.498 175.901 0.597 RESID 198 (E): CA 56.136 56.136 56.900 -0.764 RESID 198 (E): CB 29.577 29.577 29.427 0.150 RESID 198 (E): H 8.501 8.501 8.356 0.145 RESID 199 (S): N 114.023 114.023 114.727 -0.704 RESID 199 (S): HA 4.401 4.401 4.692 -0.291 RESID 199 (S): C 177.207 177.207 175.019 2.188 RESID 199 (S): CA 57.608 57.608 56.579 1.029 RESID 199 (S): CB 64.481 64.481 64.628 -0.147 RESID 199 (S): H 7.582 7.582 7.405 0.177 RESID 200 (R): HA 4.259 4.259 4.195 0.064 RESID 200 (R): C 177.821 177.821 177.266 0.555 RESID 200 (R): CA 58.348 58.348 57.540 0.808 RESID 200 (R): CB 29.678 29.678 30.206 -0.528 RESID 201 (G): N 105.077 105.077 105.623 -0.546 RESID 201 (G): C 174.646 174.646 174.756 -0.110 RESID 201 (G): CA 44.950 44.950 44.370 0.580 RESID 201 (G): H 8.590 8.590 7.983 0.607 RESID 202 (F): N 122.148 122.148 123.506 -1.358 RESID 202 (F): HA 4.500 4.500 4.811 -0.311 RESID 202 (F): C 172.781 172.781 174.474 -1.693 RESID 202 (F): CA 62.397 62.397 60.771 1.626 RESID 202 (F): CB 36.737 36.737 37.949 -1.212 RESID 202 (F): H 7.728 7.728 8.005 -0.277 RESID 203 (P): HA 3.841 3.841 4.146 -0.305 RESID 203 (P): C 178.972 178.972 178.785 0.187 RESID 203 (P): CA 66.509 66.509 65.762 0.747 RESID 203 (P): CB 30.921 30.921 31.439 -0.517 RESID 204 (T): N 111.604 111.604 115.418 -3.814 RESID 204 (T): HA 4.007 4.007 3.787 0.220 RESID 204 (T): C 176.296 176.296 176.444 -0.148 RESID 204 (T): CA 65.322 65.322 67.546 -2.224 RESID 204 (T): CB 68.767 68.767 68.488 0.279 RESID 204 (T): H 7.187 7.187 8.138 -0.951 RESID 205 (Q): N 122.378 122.378 119.794 2.584 RESID 205 (Q): HA 3.872 3.872 3.732 0.140 RESID 205 (Q): C 178.210 178.210 178.050 0.160 RESID 205 (Q): CA 58.788 58.788 58.805 -0.017 RESID 205 (Q): CB 28.369 28.369 28.386 -0.017 RESID 205 (Q): H 7.980 7.980 7.519 0.461 RESID 206 (V): N 118.057 118.057 118.495 -0.438 RESID 206 (V): HA 3.007 3.007 2.674 0.333 RESID 206 (V): C 177.447 177.447 178.096 -0.649 RESID 206 (V): CA 66.858 66.858 64.983 1.875 RESID 206 (V): CB 31.341 31.341 29.968 1.373 RESID 206 (V): H 7.762 7.762 7.300 0.462 RESID 207 (E): N 116.714 116.714 118.430 -1.716 RESID 207 (E): HA 3.834 3.834 3.718 0.116 RESID 207 (E): C 178.298 178.298 177.768 0.530 RESID 207 (E): CA 58.871 58.871 58.775 0.096 RESID 207 (E): CB 29.666 29.666 29.554 0.112 RESID 207 (E): H 7.250 7.250 7.855 -0.605 RESID 208 (R): N 115.850 115.850 118.658 -2.808 RESID 208 (R): HA 3.965 3.965 4.001 -0.036 RESID 208 (R): C 178.192 178.192 178.750 -0.558 RESID 208 (R): CA 58.301 58.301 58.272 0.029 RESID 208 (R): CB 30.529 30.529 30.360 0.169 RESID 208 (R): H 7.682 7.682 7.592 0.090 RESID 209 (I): N 117.625 117.625 118.088 -0.463 RESID 209 (I): HA 3.590 3.590 3.433 0.157 RESID 209 (I): C 177.825 177.825 176.444 1.381 RESID 209 (I): CA 63.884 63.884 64.013 -0.129 RESID 209 (I): CB 38.937 38.937 37.367 1.570 RESID 209 (I): H 7.666 7.666 7.887 -0.221 RESID 210 (F): N 117.262 117.262 117.041 0.221 RESID 210 (F): HA 3.326 3.326 3.749 -0.423 RESID 210 (F): C 176.470 176.470 173.854 2.616 RESID 210 (F): CA 57.305 57.305 54.874 2.431 RESID 210 (F): CB 36.280 36.280 36.052 0.228 RESID 210 (F): H 7.261 7.261 6.544 0.717 RESID 211 (Q): N 121.574 121.574 120.326 1.248 RESID 211 (Q): HA 4.387 4.387 4.722 -0.335 RESID 211 (Q): C 177.577 177.577 175.784 1.793 RESID 211 (Q): CA 55.401 55.401 53.961 1.440 RESID 211 (Q): CB 30.834 30.834 31.927 -1.093 RESID 211 (Q): H 7.556 7.556 7.684 -0.128 RESID 212 (E): N 128.757 128.757 124.537 4.220 RESID 212 (E): HA 4.370 4.370 4.111 0.259 RESID 212 (E): C 178.432 178.432 178.296 0.136 RESID 212 (E): CA 59.697 59.697 60.495 -0.798 RESID 212 (E): CB 29.498 29.498 29.319 0.179 RESID 212 (E): H 9.446 9.446 9.070 0.376 RESID 213 (S): N 112.711 112.711 113.859 -1.148 RESID 213 (S): HA 4.218 4.218 4.273 -0.055 RESID 213 (S): C 177.218 177.218 176.449 0.769 RESID 213 (S): CA 61.335 61.335 61.353 -0.018 RESID 213 (S): CB 61.683 61.683 62.867 -1.184 RESID 213 (S): H 9.131 9.131 8.631 0.500 RESID 214 (V): N 124.019 124.019 120.054 3.965 RESID 214 (V): HA 3.996 3.996 4.009 -0.013 RESID 214 (V): C 177.443 177.443 177.168 0.275 RESID 214 (V): CA 65.703 65.703 64.788 0.915 RESID 214 (V): CB 32.043 32.043 32.523 -0.480 RESID 214 (V): H 6.995 6.995 8.165 -1.170 RESID 215 (Y): N 120.541 120.541 122.274 -1.733 RESID 215 (Y): HA 3.784 3.784 4.149 -0.365 RESID 215 (Y): C 176.586 176.586 177.222 -0.636 RESID 215 (Y): CA 62.223 62.223 60.652 1.571 RESID 215 (Y): CB 37.549 37.549 38.133 -0.584 RESID 215 (Y): H 8.264 8.264 8.740 -0.476 RESID 216 (K): N 116.192 116.192 118.194 -2.002 RESID 216 (K): HA 3.807 3.807 3.734 0.073 RESID 216 (K): C 179.735 179.735 178.947 0.788 RESID 216 (K): CA 59.393 59.393 59.715 -0.322 RESID 216 (K): CB 32.062 32.062 31.476 0.586 RESID 216 (K): H 8.624 8.624 8.442 0.182 RESID 217 (T): N 117.779 117.779 116.858 0.921 RESID 217 (T): HA 3.982 3.982 3.868 0.114 RESID 217 (T): C 176.848 176.848 176.928 -0.080 RESID 217 (T): CA 66.991 66.991 66.564 0.427 RESID 217 (T): CB 68.827 68.827 68.617 0.210 RESID 217 (T): H 7.903 7.903 8.013 -0.110 RESID 218 (Q): N 121.033 121.033 119.102 1.931 RESID 218 (Q): HA 4.433 4.433 3.905 0.528 RESID 218 (Q): C 177.595 177.595 178.287 -0.692 RESID 218 (Q): CA 58.005 58.005 58.963 -0.958 RESID 218 (Q): H 8.594 8.594 7.958 0.636 RESID 219 (Q): N 120.078 120.078 119.399 0.679 RESID 219 (Q): HA 2.580 2.580 4.124 -1.544 RESID 219 (Q): C 177.808 177.808 178.295 -0.487 RESID 219 (Q): CA 58.582 58.582 58.718 -0.136 RESID 219 (Q): CB 28.480 28.480 27.611 0.869 RESID 219 (Q): H 8.707 8.707 8.382 0.325 RESID 220 (T): N 115.867 115.867 116.236 -0.369 RESID 220 (T): HA 3.797 3.797 4.170 -0.373 RESID 220 (T): C 175.779 175.779 176.147 -0.368 RESID 220 (T): CA 66.862 66.862 65.472 1.390 RESID 220 (T): CB 68.842 68.842 68.605 0.237 RESID 220 (T): H 7.714 7.714 8.230 -0.516 RESID 221 (I): N 122.715 122.715 120.525 2.190 RESID 221 (I): HA 3.736 3.736 4.310 -0.574 RESID 221 (I): C 179.258 179.258 177.478 1.780 RESID 221 (I): CA 64.899 64.899 64.387 0.512 RESID 221 (I): CB 38.134 38.134 38.508 -0.374 RESID 221 (I): H 7.260 7.260 8.095 -0.835 RESID 222 (W): N 124.800 124.800 122.936 1.864 RESID 222 (W): HA 3.177 3.177 4.097 -0.920 RESID 222 (W): C 177.809 177.809 177.475 0.334 RESID 222 (W): CA 61.153 61.153 61.661 -0.508 RESID 222 (W): CB 26.892 26.892 29.378 -2.486 RESID 222 (W): H 8.346 8.346 8.656 -0.310 RESID 223 (K): N 119.636 119.636 117.493 2.143 RESID 223 (K): HA 2.986 2.986 3.529 -0.543 RESID 223 (K): C 178.715 178.715 178.673 0.042 RESID 223 (K): CA 59.402 59.402 58.641 0.761 RESID 223 (K): CB 32.206 32.206 31.496 0.710 RESID 223 (K): H 8.452 8.452 7.785 0.667 RESID 224 (E): N 117.296 117.296 118.413 -1.117 RESID 224 (E): HA 4.000 4.000 4.239 -0.239 RESID 224 (E): C 178.927 178.927 178.475 0.452 RESID 224 (E): CA 58.614 58.614 58.343 0.271 RESID 224 (E): CB 29.631 29.631 29.411 0.220 RESID 224 (E): H 7.671 7.671 7.864 -0.193 RESID 225 (T): N 112.447 112.447 116.917 -4.470 RESID 225 (T): HA 4.154 4.154 3.997 0.157 RESID 225 (T): C 176.056 176.056 175.925 0.131 RESID 225 (T): CA 64.515 64.515 65.743 -1.228 RESID 225 (T): CB 69.687 69.687 68.417 1.270 RESID 225 (T): H 7.949 7.949 8.242 -0.293 RESID 226 (R): N 120.816 120.816 118.682 2.134 RESID 226 (R): HA 4.017 4.017 4.034 -0.017 RESID 226 (R): C 177.150 177.150 178.248 -1.098 RESID 226 (R): CA 56.576 56.576 58.618 -2.042 RESID 226 (R): CB 29.396 29.396 29.526 -0.129 RESID 226 (R): H 7.706 7.706 7.537 0.169 RESID 227 (N): N 117.114 117.114 119.310 -2.196 RESID 227 (N): HA 4.503 4.503 4.565 -0.062 RESID 227 (N): C 175.792 175.792 177.153 -1.361 RESID 227 (N): CA 54.251 54.251 55.604 -1.353 RESID 227 (N): CB 38.374 38.374 39.121 -0.747 RESID 227 (N): H 7.918 7.918 8.093 -0.175 RESID 228 (M): N 118.843 118.843 119.544 -0.701 RESID 228 (M): HA 4.364 4.364 3.970 0.394 RESID 228 (M): C 176.832 176.832 177.884 -1.052 RESID 228 (M): CA 56.543 56.543 59.656 -3.113 RESID 228 (M): CB 32.819 32.819 32.496 0.323 RESID 228 (M): H 7.867 7.867 7.692 0.175 RESID 229 (V): N 119.761 119.761 118.879 0.882 RESID 229 (V): HA 3.970 3.970 3.954 0.016 RESID 229 (V): C 176.577 176.577 178.232 -1.655 RESID 229 (V): CA 63.330 63.330 65.677 -2.347 RESID 229 (V): CB 32.487 32.487 31.818 0.669 RESID 229 (V): H 7.869 7.869 7.547 0.322 RESID 230 (Q): N 122.017 122.017 118.265 3.752 RESID 230 (Q): HA 4.254 4.254 4.153 0.101 RESID 230 (Q): CA 56.242 56.242 57.762 -1.520 RESID 230 (Q): CB 29.082 29.082 28.592 0.490 RESID 230 (Q): H 8.268 8.268 7.670 0.598 RESID 231 (R): HA 4.303 4.303 4.411 -0.108 RESID 231 (R): C 176.603 176.603 176.792 -0.189 RESID 231 (R): CA 56.628 56.628 57.677 -1.049 RESID 232 (Q): N 118.383 118.383 116.773 1.610 RESID 232 (Q): HA 4.229 4.229 4.467 -0.238 RESID 232 (Q): C 175.761 175.761 174.544 1.217 RESID 232 (Q): CA 56.467 56.467 55.855 0.612 RESID 232 (Q): CB 28.828 28.828 30.577 -1.749 RESID 232 (Q): H 8.440 8.440 8.086 0.354 RESID 233 (F): N 120.873 120.873 119.246 1.627 RESID 233 (F): HA 4.622 4.622 4.510 0.112 RESID 233 (F): C 174.973 174.973 174.260 0.713 RESID 233 (F): CA 57.700 57.700 57.839 -0.139 RESID 233 (F): CB 39.624 39.624 40.975 -1.351 RESID 233 (F): H 8.246 8.246 7.788 0.458 RESID 234 (I): N 123.474 123.474 121.528 1.946 RESID 234 (I): HA 4.104 4.104 4.071 0.033 RESID 234 (I): C 174.487 174.487 176.792 -2.305 RESID 234 (I): CA 60.915 60.915 62.332 -1.417 RESID 234 (I): CB 38.948 38.948 37.657 1.291 RESID 234 (I): H 7.993 7.993 7.690 0.303 N HA C CA CB H RESID 72 (L): -1.291 0.122 0.241 -0.895 0.528 0.077 RESID 73 (G): 2.525 ----- 0.477 1.037 ----- 0.460 RESID 74 (S): -0.300 0.055 0.151 0.605 -0.382 0.266 RESID 75 (E): 0.872 0.218 0.289 -0.700 0.318 0.183 RESID 76 (E): -2.605 -0.151 0.455 0.736 -0.314 0.008 RESID 77 (V): -2.462 -0.225 -0.545 0.032 0.196 -0.119 RESID 78 (F): 6.096 -0.567 0.273 -2.033 -0.651 0.070 RESID 79 (L): 8.184 -0.101 -0.068 -1.035 -0.272 0.028 RESID 80 (K): -6.269 -0.134 -0.147 1.912 -2.763 0.264 RESID 81 (F): -7.579 1.672 -0.521 -1.590 2.513 -0.900 RESID 82 (V): ----- 0.358 2.428 0.702 1.710 -0.163 RESID 83 (I): -0.020 0.738 0.467 0.635 -0.170 1.353 RESID 84 (L): 3.026 0.786 0.083 0.223 2.010 1.872 RESID 85 (H): ----- 0.824 -0.992 -1.070 3.450 1.169 RESID 86 (A): 2.924 -0.159 4.025 1.214 -2.123 1.620 RESID 87 (E): 10.825 0.009 3.344 2.459 -0.306 0.981 RESID 88 (D): -0.410 0.131 -0.581 0.843 -0.479 0.913 RESID 89 (D): 0.745 0.500 -0.193 -0.075 0.584 0.142 RESID 90 (T): 3.693 -0.068 -1.105 3.001 0.699 -0.250 RESID 91 (D): 0.557 -0.042 1.075 0.074 -1.022 0.043 RESID 92 (E): 4.065 0.450 -0.346 -0.811 0.227 -0.130 RESID 93 (A): -0.322 -0.391 -0.630 0.657 -0.567 0.506 RESID 94 (L): -0.765 -0.372 0.292 0.274 0.686 0.786 RESID 95 (R): 0.213 -0.007 1.258 1.257 -0.407 -0.493 RESID 96 (V): 2.319 -0.379 -0.236 0.841 -0.909 0.127 RESID 97 (Q): 1.884 -0.297 -0.850 1.263 -0.095 1.027 RESID 98 (N): -0.692 -0.084 -0.426 0.342 -1.206 0.039 RESID 99 (L): 3.927 -0.119 0.957 1.206 0.719 -0.063 RESID 100 (L): -2.718 -0.411 0.801 0.676 -0.548 -0.554 RESID 101 (Q): -3.294 -0.208 0.498 1.012 1.690 0.552 RESID 102 (D): -1.496 -0.029 0.543 1.652 -1.954 1.631 RESID 103 (D): -0.772 0.378 0.953 0.148 -0.650 -0.504 RESID 104 (F): -4.611 -0.001 -0.264 0.032 -0.113 -0.478 RESID 105 (G): 0.998 ----- 0.135 2.376 ----- -0.921 RESID 106 (I): 0.420 0.019 -2.757 -0.688 1.655 -0.074 RESID 107 (K): -3.056 -0.283 ----- 0.674 1.046 -0.362 RESID 108 (P): ----- 0.182 -1.150 -0.498 2.022 ----- RESID 109 (G): -0.690 ----- -1.779 -0.562 ----- -0.478 RESID 110 (I): -11.180 0.239 0.362 0.992 0.948 -0.558 RESID 111 (I): -4.739 1.003 1.925 0.216 -0.845 0.314 RESID 112 (F): 3.026 -0.192 1.556 3.006 0.526 1.699 RESID 113 (A): ----- -0.213 ----- 1.147 0.880 1.174 RESID 114 (E): ----- -0.048 -0.141 -0.116 -0.127 0.182 RESID 115 (M): 0.125 0.027 -0.677 -0.378 -1.250 0.062 RESID 116 (P): ----- -0.080 0.346 0.207 -0.486 ----- RESID 117 (H): ----- 0.401 0.033 -2.107 -0.188 0.123 RESID 118 (G): -3.413 ----- ----- 0.660 ----- 0.878 RESID 119 (R): -0.976 ----- ----- ----- ----- 0.059 RESID 120 (Q): ----- ----- ----- ----- 0.184 -0.271 RESID 121 (H): ----- -0.116 ----- 0.812 -0.993 ----- RESID 122 (L): 1.329 -0.181 ----- 0.294 -2.744 0.284 RESID 123 (Q): 1.653 ----- ----- ----- 0.372 0.188 RESID 124 (N): ----- -0.958 ----- ----- ----- ----- RESID 125 (L): ----- -0.548 0.242 -0.112 -0.351 ----- RESID 126 (D): 0.149 0.017 1.887 1.173 -0.512 -0.826 RESID 127 (D): ----- 0.105 ----- 0.146 -0.629 ----- RESID 128 (A): ----- -0.334 ----- 0.165 -0.507 ----- RESID 129 (V): -1.758 1.265 ----- 0.088 2.138 -0.159 RESID 130 (N): ----- -0.818 ----- ----- 0.610 -0.298 RESID 131 (G): ----- ----- -0.536 0.096 ----- ----- RESID 132 (S): -1.722 0.043 -0.243 -1.580 1.750 -0.047 RESID 133 (A): -0.018 0.023 2.221 1.472 -1.175 -1.609 RESID 134 (W): 0.651 0.627 2.537 1.873 -0.064 0.395 RESID 135 (T): 12.110 0.076 0.004 0.995 -1.556 0.191 RESID 136 (I): 2.350 -0.291 0.132 -0.793 -0.108 1.453 RESID 137 (L): 0.619 -0.334 -2.612 -0.543 -2.187 0.350 RESID 138 (L): 0.712 0.041 -2.537 0.593 1.079 -0.034 RESID 139 (L): -0.368 -0.722 -2.732 1.968 0.782 0.610 RESID 140 (T): -1.022 0.238 0.637 -0.569 1.240 -0.682 RESID 141 (E): -1.333 0.217 1.776 -1.032 -0.747 0.563 RESID 142 (N): 1.298 -0.140 -0.092 1.475 -0.423 0.009 RESID 143 (F): -5.071 0.034 0.932 1.280 0.803 -0.226 RESID 144 (L): -1.610 0.166 -1.576 -0.835 1.279 -0.050 RESID 145 (R): -1.605 -0.026 -1.349 0.074 2.254 -0.241 RESID 146 (D): -4.453 0.383 -0.311 -1.589 1.729 0.335 RESID 147 (T): 5.187 0.311 0.512 2.460 0.343 0.029 RESID 148 (W): -2.850 -0.807 -0.038 -0.352 0.004 -0.375 RESID 149 (C): -8.770 -0.173 -2.105 -2.748 -1.439 -1.098 RESID 150 (N): -0.510 0.714 -1.810 -3.455 1.894 -0.097 RESID 151 (F): 4.406 -0.645 ----- 1.979 -0.876 0.012 RESID 152 (Q): -9.370 0.070 -2.012 -1.432 -1.193 -0.135 RESID 153 (F): 0.516 -0.070 -1.152 -0.386 -2.001 -0.772 RESID 154 (Y): 1.254 0.101 -0.906 2.630 0.939 -0.810 RESID 155 (T): 0.014 -0.132 0.791 1.806 0.719 0.450 RESID 156 (S): 2.936 0.187 0.838 0.969 -0.415 0.925 RESID 157 (L): 4.420 -0.219 0.480 1.986 0.220 0.242 RESID 158 (M): -1.966 0.385 1.395 -1.853 ----- 0.701 RESID 159 (N): 2.116 -0.060 1.552 1.293 -1.330 0.320 RESID 160 (S): -0.736 0.319 3.988 0.742 -0.791 0.966 RESID 161 (V): 7.642 -0.288 0.565 2.400 0.028 0.687 RESID 162 (N): -2.298 0.243 -1.838 -1.000 0.291 0.650 RESID 163 (R): 0.735 0.351 1.280 0.730 0.558 0.194 RESID 164 (Q): -1.763 0.594 -1.207 -2.324 1.298 0.886 RESID 165 (H): 9.090 -0.367 2.381 2.120 3.984 -0.193 RESID 166 (K): 5.931 -0.410 1.010 5.441 -0.494 0.917 RESID 167 (Y): -6.058 1.022 -3.254 -2.449 1.361 1.305 RESID 168 (N): 9.277 0.570 0.353 0.483 3.406 1.023 RESID 169 (S): 1.320 0.285 -0.122 0.663 0.204 -0.575 RESID 170 (V): -5.877 0.253 0.064 -1.246 0.488 -0.135 RESID 171 (I): -5.002 0.049 0.837 -1.555 -1.758 -0.305 RESID 172 (P): ----- -0.200 -1.434 0.235 0.989 ----- RESID 173 (M): -2.977 0.483 -1.009 -1.095 0.704 0.866 RESID 174 (R): 5.142 0.039 0.048 1.292 0.319 0.298 RESID 175 (P): ----- 0.173 -1.417 -0.296 0.491 ----- RESID 176 (L): -6.000 -0.545 -0.717 0.424 2.510 -0.180 RESID 177 (N): -5.010 0.161 -2.173 -2.022 1.278 -1.128 RESID 178 (N): -0.280 -0.630 ----- 2.944 -1.247 1.053 RESID 179 (P): ----- 0.067 1.571 0.279 -0.689 ----- RESID 180 (L): -1.830 -0.501 -0.996 0.547 -0.690 -0.513 RESID 181 (P): ----- -0.231 0.665 0.791 0.177 ----- RESID 182 (R): 7.715 -0.237 3.197 1.897 0.583 0.671 RESID 183 (E): -0.263 0.012 -0.750 0.867 -1.160 1.540 RESID 184 (R): 1.311 -0.195 -1.799 -0.555 -1.263 -0.506 RESID 185 (T): -0.401 -0.479 -0.843 0.903 0.575 -0.395 RESID 186 (P): ----- -0.279 ----- 1.222 0.468 ----- RESID 187 (F): 2.949 -0.136 2.995 1.915 -0.014 0.288 RESID 188 (A): -2.854 -0.207 0.023 0.795 -1.001 1.000 RESID 189 (L): -7.435 0.273 -0.540 -3.032 0.349 -0.427 RESID 190 (Q): 2.156 -0.124 -0.031 0.534 -1.252 -0.670 RESID 191 (T): -3.099 -0.075 -0.543 -0.310 -0.491 -0.118 RESID 192 (I): 0.265 0.048 -0.368 0.876 -0.882 0.291 RESID 193 (N): 0.751 -0.051 -0.735 0.996 1.426 -0.273 RESID 194 (A): -0.763 0.300 1.260 -0.961 0.043 -0.303 RESID 195 (L): -2.965 0.069 -0.076 -0.648 0.895 0.475 RESID 196 (E): 1.171 0.233 0.110 -1.429 -0.887 0.313 RESID 197 (E): 0.308 -1.851 -1.207 0.652 -0.238 -0.651 RESID 198 (E): -4.783 -0.330 0.597 -0.764 0.150 0.145 RESID 199 (S): -0.704 -0.291 2.188 1.029 -0.147 0.177 RESID 200 (R): ----- 0.064 0.555 0.808 -0.528 ----- RESID 201 (G): -0.546 ----- -0.110 0.580 ----- 0.607 RESID 202 (F): -1.358 -0.311 -1.693 1.626 -1.212 -0.277 RESID 203 (P): ----- -0.305 0.187 0.747 -0.517 ----- RESID 204 (T): -3.814 0.220 -0.148 -2.224 0.279 -0.951 RESID 205 (Q): 2.584 0.140 0.160 -0.017 -0.017 0.461 RESID 206 (V): -0.438 0.333 -0.649 1.875 1.373 0.462 RESID 207 (E): -1.716 0.116 0.530 0.096 0.112 -0.605 RESID 208 (R): -2.808 -0.036 -0.558 0.029 0.169 0.090 RESID 209 (I): -0.463 0.157 1.381 -0.129 1.570 -0.221 RESID 210 (F): 0.221 -0.423 2.616 2.431 0.228 0.717 RESID 211 (Q): 1.248 -0.335 1.793 1.440 -1.093 -0.128 RESID 212 (E): 4.220 0.259 0.136 -0.798 0.179 0.376 RESID 213 (S): -1.148 -0.055 0.769 -0.018 -1.184 0.500 RESID 214 (V): 3.965 -0.013 0.275 0.915 -0.480 -1.170 RESID 215 (Y): -1.733 -0.365 -0.636 1.571 -0.584 -0.476 RESID 216 (K): -2.002 0.073 0.788 -0.322 0.586 0.182 RESID 217 (T): 0.921 0.114 -0.080 0.427 0.210 -0.110 RESID 218 (Q): 1.931 0.528 -0.692 -0.958 ----- 0.636 RESID 219 (Q): 0.679 -1.544 -0.487 -0.136 0.869 0.325 RESID 220 (T): -0.369 -0.373 -0.368 1.390 0.237 -0.516 RESID 221 (I): 2.190 -0.574 1.780 0.512 -0.374 -0.835 RESID 222 (W): 1.864 -0.920 0.334 -0.508 -2.486 -0.310 RESID 223 (K): 2.143 -0.543 0.042 0.761 0.710 0.667 RESID 224 (E): -1.117 -0.239 0.452 0.271 0.220 -0.193 RESID 225 (T): -4.470 0.157 0.131 -1.228 1.270 -0.293 RESID 226 (R): 2.134 -0.017 -1.098 -2.042 -0.129 0.169 RESID 227 (N): -2.196 -0.062 -1.361 -1.353 -0.747 -0.175 RESID 228 (M): -0.701 0.394 -1.052 -3.113 0.323 0.175 RESID 229 (V): 0.882 0.016 -1.655 -2.347 0.669 0.322 RESID 230 (Q): 3.752 0.101 ----- -1.520 0.490 0.598 RESID 231 (R): ----- -0.108 -0.189 -1.049 ----- ----- RESID 232 (Q): 1.610 -0.238 1.217 0.612 -1.749 0.354 RESID 233 (F): 1.627 0.112 0.713 -0.139 -1.351 0.458 RESID 234 (I): 1.946 0.033 -2.305 -1.417 1.291 0.303 DATA CS_STAT_INFO N RMS: 3.701 ppm Count: 140 Average Difference: 0.002 +/- 3.714 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 167 Average Difference: 0.026 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 1.315 ppm Count: 147 Average Difference: -0.051 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 159 Average Difference: -0.231 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 153 Average Difference: -0.074 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 147 Average Difference: -0.139 +/- 0.631 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 71 (P): HA 4.468 4.468 4.694 -0.226 RESID 71 (P): C 176.962 176.962 177.133 -0.171 RESID 71 (P): CA 63.105 63.105 62.082 1.023 RESID 71 (P): CB 32.338 32.338 32.887 -0.549 RESID 72 (L): N 122.020 122.020 123.182 -1.162 RESID 72 (L): HA 4.351 4.351 4.158 0.193 RESID 72 (L): C 177.920 177.920 177.220 0.700 RESID 72 (L): CA 55.418 55.418 56.854 -1.436 RESID 72 (L): CB 42.186 42.186 41.805 0.381 RESID 72 (L): H 8.595 8.595 8.480 0.115 RESID 73 (G): N 110.197 110.197 105.147 5.050 RESID 73 (G): C 174.348 174.348 172.969 1.379 RESID 73 (G): CA 45.334 45.334 44.668 0.666 RESID 73 (G): H 8.542 8.542 8.074 0.468 RESID 74 (S): N 115.475 115.475 116.955 -1.480 RESID 74 (S): HA 4.450 4.450 4.709 -0.259 RESID 74 (S): C 174.565 174.565 173.281 1.284 RESID 74 (S): CA 58.570 58.570 56.729 1.841 RESID 74 (S): CB 63.898 63.898 65.213 -1.315 RESID 74 (S): H 8.229 8.229 8.087 0.142 RESID 75 (E): N 122.107 122.107 121.417 0.690 RESID 75 (E): HA 4.368 4.368 4.266 0.102 RESID 75 (E): C 176.281 176.281 175.582 0.699 RESID 75 (E): CA 56.552 56.552 56.446 0.106 RESID 75 (E): CB 30.276 30.276 30.525 -0.249 RESID 75 (E): H 8.566 8.566 8.491 0.075 RESID 76 (E): N 122.031 122.031 122.542 -0.511 RESID 76 (E): HA 4.438 4.438 4.587 -0.149 RESID 76 (E): C 175.709 175.709 175.597 0.112 RESID 76 (E): CA 56.644 56.644 56.051 0.593 RESID 76 (E): CB 30.639 30.639 30.764 -0.125 RESID 76 (E): H 8.454 8.454 8.706 -0.252 RESID 77 (V): N 121.821 121.821 122.257 -0.436 RESID 77 (V): HA 4.201 4.201 4.474 -0.273 RESID 77 (V): C 173.726 173.726 174.472 -0.746 RESID 77 (V): CA 61.275 61.275 61.445 -0.170 RESID 77 (V): CB 34.463 34.463 34.431 0.032 RESID 77 (V): H 8.307 8.307 8.318 -0.011 RESID 78 (F): N 127.881 127.881 122.914 4.967 RESID 78 (F): HA 3.830 3.830 4.630 -0.800 RESID 78 (F): C 175.289 175.289 175.439 -0.150 RESID 78 (F): CA 55.571 55.571 58.059 -2.488 RESID 78 (F): CB 38.141 38.141 38.810 -0.669 RESID 78 (F): H 8.450 8.450 8.607 -0.157 RESID 79 (L): N 128.836 128.836 119.520 9.316 RESID 79 (L): HA 3.882 3.882 3.983 -0.101 RESID 79 (L): C 176.524 176.524 176.953 -0.429 RESID 79 (L): CA 54.976 54.976 56.000 -1.024 RESID 79 (L): CB 42.313 42.313 42.643 -0.330 RESID 79 (L): H 7.563 7.563 7.474 0.089 RESID 80 (K): N 117.990 117.990 123.385 -5.395 RESID 80 (K): HA 4.242 4.242 4.439 -0.197 RESID 80 (K): C 175.996 175.996 175.759 0.237 RESID 80 (K): CA 60.912 60.912 57.724 3.188 RESID 80 (K): CB 32.044 32.044 35.283 -3.239 RESID 80 (K): H 8.391 8.391 8.162 0.230 RESID 81 (F): N 106.529 106.529 115.001 -8.472 RESID 81 (F): HA 6.391 6.391 4.914 1.477 RESID 81 (F): C 172.583 172.583 172.753 -0.170 RESID 81 (F): CA 55.220 55.220 56.920 -1.700 RESID 81 (F): CB 42.967 42.967 41.211 1.756 RESID 81 (F): H 6.761 6.761 7.607 -0.846 RESID 82 (V): HA 4.995 4.995 4.644 0.351 RESID 82 (V): C 176.693 176.693 173.903 2.790 RESID 82 (V): CA 60.222 60.222 58.598 1.624 RESID 82 (V): CB 36.508 36.508 35.523 0.985 RESID 82 (V): H 7.792 7.792 8.016 -0.224 RESID 83 (I): N 124.817 124.817 124.078 0.739 RESID 83 (I): HA 4.943 4.943 4.194 0.749 RESID 83 (I): C 174.354 174.354 173.885 0.469 RESID 83 (I): CA 60.694 60.694 59.931 0.763 RESID 83 (I): CB 38.611 38.611 38.940 -0.329 RESID 83 (I): H 9.025 9.025 7.629 1.396 RESID 84 (L): N 132.312 132.312 129.869 2.443 RESID 84 (L): HA 4.667 4.667 4.261 0.406 RESID 84 (L): C 175.232 175.232 175.210 0.022 RESID 84 (L): CA 55.291 55.291 55.412 -0.121 RESID 84 (L): CB 42.706 42.706 41.870 0.836 RESID 84 (L): H 10.066 10.066 8.212 1.854 RESID 85 (H): HA 5.573 5.573 5.092 0.481 RESID 85 (H): C 172.642 172.642 173.559 -0.917 RESID 85 (H): CA 51.307 51.307 53.296 -1.989 RESID 85 (H): CB 34.598 34.598 31.395 3.203 RESID 85 (H): H 8.988 8.988 8.408 0.580 RESID 86 (A): N 123.524 123.524 121.721 1.803 RESID 86 (A): HA 4.543 4.543 4.651 -0.108 RESID 86 (A): C 181.404 181.404 177.364 4.040 RESID 86 (A): CA 51.443 51.443 50.345 1.098 RESID 86 (A): CB 18.995 18.995 21.589 -2.594 RESID 86 (A): H 9.436 9.436 8.041 1.395 RESID 87 (E): N 129.719 129.719 119.235 10.484 RESID 87 (E): HA 4.001 4.001 3.936 0.065 RESID 87 (E): C 179.956 179.956 176.983 2.973 RESID 87 (E): CA 61.029 61.029 59.166 1.863 RESID 87 (E): CB 29.373 29.373 29.557 -0.184 RESID 87 (E): H 9.922 9.922 8.863 1.059 RESID 88 (D): N 117.980 117.980 118.423 -0.443 RESID 88 (D): HA 4.695 4.695 4.554 0.141 RESID 88 (D): C 175.596 175.596 176.735 -1.139 RESID 88 (D): CA 56.427 56.427 55.964 0.463 RESID 88 (D): CB 40.671 40.671 40.973 -0.302 RESID 88 (D): H 9.212 9.212 8.422 0.790 RESID 89 (D): N 116.739 116.739 118.411 -1.672 RESID 89 (D): HA 5.377 5.377 4.915 0.462 RESID 89 (D): C 175.723 175.723 175.918 -0.195 RESID 89 (D): CA 53.345 53.345 53.000 0.345 RESID 89 (D): CB 41.907 41.907 40.636 1.271 RESID 89 (D): H 7.794 7.794 7.787 0.007 RESID 90 (T): N 118.331 118.331 115.311 3.020 RESID 90 (T): HA 3.307 3.307 3.149 0.158 RESID 90 (T): C 174.378 174.378 175.398 -1.020 RESID 90 (T): CA 68.635 68.635 66.277 2.358 RESID 90 (T): CB 69.205 69.205 68.830 0.375 RESID 90 (T): H 7.605 7.605 7.738 -0.133 RESID 91 (D): N 119.419 119.419 119.693 -0.274 RESID 91 (D): HA 4.367 4.367 4.442 -0.075 RESID 91 (D): C 178.972 178.972 178.107 0.865 RESID 91 (D): CA 58.174 58.174 57.355 0.819 RESID 91 (D): CB 39.565 39.565 40.224 -0.659 RESID 91 (D): H 8.708 8.708 8.520 0.188 RESID 92 (E): N 124.598 124.598 120.880 3.718 RESID 92 (E): HA 4.626 4.626 4.067 0.559 RESID 92 (E): C 177.696 177.696 178.072 -0.376 RESID 92 (E): CA 57.870 57.870 59.456 -1.586 RESID 92 (E): CB 29.396 29.396 29.348 0.048 RESID 92 (E): H 7.833 7.833 8.142 -0.309 RESID 93 (A): N 121.509 121.509 122.123 -0.614 RESID 93 (A): HA 3.799 3.799 4.271 -0.472 RESID 93 (A): C 178.965 178.965 179.775 -0.810 RESID 93 (A): CA 55.630 55.630 54.852 0.778 RESID 93 (A): CB 17.944 17.944 18.790 -0.846 RESID 93 (A): H 8.407 8.407 7.761 0.646 RESID 94 (L): N 119.066 119.066 119.138 -0.072 RESID 94 (L): HA 4.017 4.017 4.300 -0.283 RESID 94 (L): C 178.508 178.508 178.440 0.068 RESID 94 (L): CA 57.768 57.768 57.157 0.611 RESID 94 (L): CB 42.130 42.130 42.228 -0.098 RESID 94 (L): H 8.436 8.436 8.173 0.263 RESID 95 (R): N 120.555 120.555 119.590 0.965 RESID 95 (R): HA 3.992 3.992 4.107 -0.115 RESID 95 (R): C 180.277 180.277 178.551 1.726 RESID 95 (R): CA 60.067 60.067 58.381 1.686 RESID 95 (R): CB 29.175 29.175 29.429 -0.254 RESID 95 (R): H 7.856 7.856 8.285 -0.429 RESID 96 (V): N 120.718 120.718 119.498 1.220 RESID 96 (V): HA 3.524 3.524 3.917 -0.393 RESID 96 (V): C 176.850 176.850 177.074 -0.224 RESID 96 (V): CA 66.850 66.850 66.041 0.809 RESID 96 (V): CB 31.434 31.434 32.243 -0.809 RESID 96 (V): H 8.248 8.248 7.965 0.283 RESID 97 (Q): N 121.635 121.635 119.185 2.450 RESID 97 (Q): HA 3.792 3.792 4.122 -0.330 RESID 97 (Q): C 177.862 177.862 178.634 -0.772 RESID 97 (Q): CA 60.233 60.233 58.944 1.289 RESID 97 (Q): CB 27.897 27.897 27.908 -0.011 RESID 97 (Q): H 8.973 8.973 8.300 0.673 RESID 98 (N): N 116.684 116.684 117.175 -0.491 RESID 98 (N): HA 4.526 4.526 4.607 -0.081 RESID 98 (N): C 176.429 176.429 176.670 -0.241 RESID 98 (N): CA 56.129 56.129 55.499 0.630 RESID 98 (N): CB 37.819 37.819 39.106 -1.287 RESID 98 (N): H 8.465 8.465 7.676 0.789 RESID 99 (L): N 122.785 122.785 119.446 3.339 RESID 99 (L): HA 4.342 4.342 4.468 -0.126 RESID 99 (L): C 179.296 179.296 178.042 1.254 RESID 99 (L): CA 58.282 58.282 57.162 1.120 RESID 99 (L): CB 43.059 43.059 42.513 0.546 RESID 99 (L): H 8.140 8.140 8.165 -0.025 RESID 100 (L): N 117.443 117.443 120.011 -2.568 RESID 100 (L): HA 4.004 4.004 4.373 -0.369 RESID 100 (L): C 179.062 179.062 178.256 0.806 RESID 100 (L): CA 58.304 58.304 57.665 0.639 RESID 100 (L): CB 41.189 41.189 41.672 -0.483 RESID 100 (L): H 8.371 8.371 8.865 -0.494 RESID 101 (Q): N 114.953 114.953 116.893 -1.940 RESID 101 (Q): HA 4.187 4.187 4.448 -0.261 RESID 101 (Q): C 177.814 177.814 177.484 0.330 RESID 101 (Q): CA 59.512 59.512 58.018 1.494 RESID 101 (Q): CB 29.994 29.994 28.314 1.680 RESID 101 (Q): H 8.531 8.531 7.881 0.650 RESID 102 (D): N 117.937 117.937 119.234 -1.297 RESID 102 (D): HA 4.532 4.532 4.587 -0.055 RESID 102 (D): C 177.576 177.576 176.932 0.644 RESID 102 (D): CA 56.543 56.543 54.825 1.718 RESID 102 (D): CB 40.049 40.049 41.877 -1.829 RESID 102 (D): H 9.018 9.018 7.372 1.646 RESID 103 (D): N 118.802 118.802 119.438 -0.636 RESID 103 (D): HA 4.538 4.538 4.161 0.377 RESID 103 (D): C 178.115 178.115 177.262 0.853 RESID 103 (D): CA 56.612 56.612 56.452 0.160 RESID 103 (D): CB 39.856 39.856 40.524 -0.668 RESID 103 (D): H 7.950 7.950 8.453 -0.503 RESID 104 (F): N 112.778 112.778 116.297 -3.519 RESID 104 (F): HA 4.625 4.625 4.581 0.044 RESID 104 (F): C 176.336 176.336 176.530 -0.194 RESID 104 (F): CA 58.303 58.303 57.747 0.556 RESID 104 (F): CB 40.282 40.282 40.558 -0.276 RESID 104 (F): H 7.181 7.181 7.540 -0.359 RESID 105 (G): N 108.053 108.053 107.556 0.497 RESID 105 (G): C 174.593 174.593 174.713 -0.120 RESID 105 (G): CA 47.237 47.237 44.845 2.392 RESID 105 (G): H 6.783 6.783 7.773 -0.990 RESID 106 (I): N 124.005 124.005 123.666 0.339 RESID 106 (I): HA 3.837 3.837 3.716 0.121 RESID 106 (I): C 172.315 172.315 175.081 -2.766 RESID 106 (I): CA 60.252 60.252 61.358 -1.106 RESID 106 (I): CB 36.494 36.494 34.984 1.510 RESID 106 (I): H 8.682 8.682 8.623 0.059 RESID 107 (K): N 121.927 121.927 125.692 -3.765 RESID 107 (K): HA 4.697 4.697 4.965 -0.268 RESID 107 (K): CA 53.101 53.101 52.900 0.202 RESID 107 (K): CB 35.257 35.257 35.881 -0.624 RESID 107 (K): H 8.084 8.084 8.230 -0.146 RESID 108 (P): HA 4.699 4.699 4.506 0.193 RESID 108 (P): C 174.803 174.803 175.915 -1.112 RESID 108 (P): CA 62.155 62.155 62.707 -0.552 RESID 108 (P): CB 34.658 34.658 32.525 2.133 RESID 109 (G): N 109.491 109.491 109.886 -0.395 RESID 109 (G): C 171.469 171.469 173.138 -1.669 RESID 109 (G): CA 43.517 43.517 43.890 -0.373 RESID 109 (G): H 7.983 7.983 8.343 -0.360 RESID 110 (I): N 113.678 113.678 123.693 -10.015 RESID 110 (I): HA 4.804 4.804 4.655 0.149 RESID 110 (I): C 174.798 174.798 173.574 1.224 RESID 110 (I): CA 59.955 59.955 58.945 1.010 RESID 110 (I): CB 43.231 43.231 42.079 1.152 RESID 110 (I): H 7.176 7.176 7.650 -0.474 RESID 111 (I): N 115.809 115.809 118.971 -3.162 RESID 111 (I): HA 5.144 5.144 4.335 0.809 RESID 111 (I): C 177.098 177.098 175.281 1.817 RESID 111 (I): CA 60.036 60.036 60.117 -0.081 RESID 111 (I): CB 38.631 38.631 39.561 -0.930 RESID 111 (I): H 8.371 8.371 8.089 0.282 RESID 112 (F): N 123.974 123.974 120.771 3.203 RESID 112 (F): HA 4.223 4.223 4.407 -0.184 RESID 112 (F): C 177.023 177.023 175.876 1.147 RESID 112 (F): CA 61.757 61.757 59.237 2.520 RESID 112 (F): CB 40.379 40.379 39.762 0.617 RESID 112 (F): H 9.410 9.410 7.873 1.537 RESID 113 (A): HA 4.164 4.164 4.303 -0.139 RESID 113 (A): CA 54.431 54.431 53.583 0.848 RESID 113 (A): CB 19.709 19.709 18.522 1.187 RESID 113 (A): H 9.707 9.707 8.598 1.109 RESID 114 (E): HA 4.380 4.380 4.451 -0.071 RESID 114 (E): C 176.521 176.521 176.608 -0.087 RESID 114 (E): CA 55.915 55.915 55.989 -0.074 RESID 114 (E): CB 30.180 30.180 30.326 -0.146 RESID 114 (E): H 7.804 7.804 7.597 0.207 RESID 115 (M): N 121.325 121.325 122.350 -1.025 RESID 115 (M): HA 4.303 4.303 4.309 -0.006 RESID 115 (M): C 173.968 173.968 174.058 -0.090 RESID 115 (M): CA 55.062 55.062 55.234 -0.172 RESID 115 (M): CB 31.976 31.976 33.342 -1.366 RESID 115 (M): H 7.514 7.514 7.299 0.215 RESID 116 (P): HA 4.292 4.292 4.539 -0.247 RESID 116 (P): C 176.829 176.829 176.727 0.102 RESID 116 (P): CA 63.807 63.807 62.860 0.947 RESID 116 (P): CB 31.459 31.459 31.817 -0.358 RESID 117 (H): HA 4.680 4.680 4.170 0.510 RESID 117 (H): C 175.685 175.685 176.055 -0.370 RESID 117 (H): CA 55.391 55.391 57.076 -1.685 RESID 117 (H): CB 29.986 29.986 30.561 -0.575 RESID 117 (H): H 8.366 8.366 8.751 -0.385 RESID 118 (G): N 108.899 108.899 108.791 0.108 RESID 118 (G): CA 45.325 45.325 45.248 0.077 RESID 118 (G): H 8.450 8.450 8.695 -0.245 RESID 119 (R): N 118.493 118.493 120.940 -2.447 RESID 119 (R): H 8.340 8.340 8.218 0.122 RESID 120 (Q): CB 29.683 29.683 28.765 0.918 RESID 120 (Q): H 7.925 7.925 8.445 -0.520 RESID 121 (H): HA 4.523 4.523 4.565 -0.042 RESID 121 (H): CA 56.604 56.604 54.776 1.828 RESID 121 (H): CB 30.351 30.351 29.132 1.219 RESID 122 (L): N 121.248 121.248 124.950 -3.702 RESID 122 (L): HA 4.217 4.217 4.076 0.141 RESID 122 (L): CA 55.093 55.093 54.725 0.368 RESID 122 (L): CB 41.911 41.911 42.088 -0.177 RESID 122 (L): H 7.991 7.991 7.591 0.400 RESID 123 (Q): N 120.331 120.331 115.521 4.810 RESID 123 (Q): CB 29.674 29.674 26.968 2.706 RESID 123 (Q): H 8.324 8.324 8.095 0.229 RESID 124 (N): HA 3.904 3.904 4.970 -1.066 RESID 125 (L): HA 3.585 3.585 3.727 -0.142 RESID 125 (L): C 178.480 178.480 178.406 0.074 RESID 125 (L): CA 57.197 57.197 58.911 -1.714 RESID 125 (L): CB 40.425 40.425 41.661 -1.236 RESID 126 (D): N 118.356 118.356 119.114 -0.758 RESID 126 (D): HA 4.423 4.423 4.144 0.279 RESID 126 (D): C 179.291 179.291 178.334 0.957 RESID 126 (D): CA 57.729 57.729 57.353 0.376 RESID 126 (D): CB 40.101 40.101 40.356 -0.255 RESID 126 (D): H 7.786 7.786 7.981 -0.195 RESID 127 (D): HA 4.535 4.535 4.317 0.218 RESID 127 (D): CA 56.882 56.882 57.313 -0.431 RESID 127 (D): CB 39.678 39.678 39.881 -0.203 RESID 128 (A): HA 3.996 3.996 4.167 -0.171 RESID 128 (A): CA 54.072 54.072 54.349 -0.277 RESID 128 (A): CB 18.621 18.621 18.610 0.011 RESID 129 (V): N 113.952 113.952 116.615 -2.663 RESID 129 (V): HA 5.338 5.338 4.040 1.298 RESID 129 (V): CA 62.445 62.445 61.932 0.513 RESID 129 (V): CB 33.008 33.008 30.007 3.001 RESID 129 (V): H 7.791 7.791 7.803 -0.012 RESID 130 (N): HA 4.230 4.230 4.760 -0.530 RESID 130 (N): CB 41.594 41.594 41.125 0.469 RESID 130 (N): H 7.120 7.120 7.969 -0.849 RESID 131 (G): C 172.482 172.482 172.904 -0.422 RESID 131 (G): CA 45.545 45.545 45.412 0.133 RESID 132 (S): N 111.392 111.392 113.447 -2.055 RESID 132 (S): HA 4.401 4.401 4.448 -0.047 RESID 132 (S): C 172.693 172.693 173.386 -0.693 RESID 132 (S): CA 55.450 55.450 57.177 -1.727 RESID 132 (S): CB 66.854 66.854 65.473 1.381 RESID 132 (S): H 7.189 7.189 7.227 -0.038 RESID 133 (A): N 121.359 121.359 122.570 -1.211 RESID 133 (A): HA 4.435 4.435 4.839 -0.404 RESID 133 (A): C 177.717 177.717 175.756 1.961 RESID 133 (A): CA 53.160 53.160 51.322 1.839 RESID 133 (A): CB 18.578 18.578 20.768 -2.191 RESID 133 (A): H 6.930 6.930 8.577 -1.647 RESID 134 (W): N 114.958 114.958 116.096 -1.138 RESID 134 (W): HA 5.855 5.855 5.465 0.390 RESID 134 (W): C 177.146 177.146 174.809 2.337 RESID 134 (W): CA 58.416 58.416 56.090 2.326 RESID 134 (W): CB 32.868 32.868 33.853 -0.985 RESID 134 (W): H 7.872 7.872 7.539 0.333 RESID 135 (T): N 121.820 121.820 111.421 10.399 RESID 135 (T): HA 5.278 5.278 5.210 0.068 RESID 135 (T): C 173.684 173.684 173.468 0.216 RESID 135 (T): CA 62.154 62.154 60.457 1.697 RESID 135 (T): CB 69.761 69.761 70.875 -1.114 RESID 135 (T): H 8.979 8.979 9.115 -0.136 RESID 136 (I): N 128.878 128.878 126.428 2.450 RESID 136 (I): HA 4.946 4.946 5.092 -0.146 RESID 136 (I): C 175.262 175.262 175.011 0.251 RESID 136 (I): CA 59.626 59.626 60.672 -1.046 RESID 136 (I): CB 39.775 39.775 39.651 0.124 RESID 136 (I): H 9.521 9.521 8.184 1.337 RESID 137 (L): N 126.554 126.554 128.549 -1.995 RESID 137 (L): HA 4.786 4.786 4.590 0.196 RESID 137 (L): C 173.786 173.786 175.344 -1.558 RESID 137 (L): CA 52.498 52.498 53.093 -0.595 RESID 137 (L): CB 41.216 41.216 42.049 -0.833 RESID 137 (L): H 8.539 8.539 8.480 0.059 RESID 138 (L): N 126.236 126.236 124.982 1.254 RESID 138 (L): HA 4.312 4.312 4.141 0.171 RESID 138 (L): C 173.751 173.751 176.072 -2.321 RESID 138 (L): CA 54.761 54.761 54.301 0.460 RESID 138 (L): CB 41.669 41.669 40.755 0.913 RESID 138 (L): H 7.954 7.954 7.443 0.511 RESID 139 (L): N 126.937 126.937 129.283 -2.346 RESID 139 (L): HA 3.632 3.632 4.259 -0.627 RESID 139 (L): C 173.927 173.927 176.035 -2.108 RESID 139 (L): CA 56.748 56.748 55.094 1.654 RESID 139 (L): CB 40.962 40.962 41.222 -0.260 RESID 139 (L): H 8.737 8.737 8.396 0.341 RESID 140 (T): N 116.658 116.658 116.697 -0.039 RESID 140 (T): HA 4.846 4.846 4.645 0.201 RESID 140 (T): C 175.516 175.516 175.074 0.442 RESID 140 (T): CA 59.850 59.850 60.654 -0.804 RESID 140 (T): CB 73.512 73.512 72.913 0.599 RESID 140 (T): H 7.223 7.223 7.959 -0.736 RESID 141 (E): N 120.916 120.916 122.739 -1.823 RESID 141 (E): HA 4.151 4.151 3.920 0.231 RESID 141 (E): C 179.685 179.685 177.924 1.761 RESID 141 (E): CA 60.026 60.026 60.790 -0.764 RESID 141 (E): CB 28.761 28.761 29.554 -0.793 RESID 141 (E): H 9.694 9.694 9.111 0.583 RESID 142 (N): N 118.393 118.393 117.033 1.360 RESID 142 (N): HA 4.463 4.463 4.608 -0.145 RESID 142 (N): C 176.654 176.654 176.708 -0.054 RESID 142 (N): CA 56.306 56.306 55.256 1.050 RESID 142 (N): CB 37.416 37.416 37.739 -0.323 RESID 142 (N): H 8.390 8.390 8.392 -0.002 RESID 143 (F): N 116.911 116.911 121.902 -4.991 RESID 143 (F): HA 4.300 4.300 4.394 -0.094 RESID 143 (F): C 177.764 177.764 176.709 1.055 RESID 143 (F): CA 61.410 61.410 60.307 1.103 RESID 143 (F): CB 39.996 39.996 39.240 0.755 RESID 143 (F): H 7.857 7.857 8.217 -0.360 RESID 144 (L): N 120.359 120.359 121.814 -1.455 RESID 144 (L): HA 4.113 4.113 4.582 -0.469 RESID 144 (L): C 177.076 177.076 178.646 -1.570 RESID 144 (L): CA 57.663 57.663 57.552 0.111 RESID 144 (L): CB 42.413 42.413 41.280 1.133 RESID 144 (L): H 8.054 8.054 8.842 -0.788 RESID 145 (R): N 116.602 116.602 119.022 -2.420 RESID 145 (R): HA 4.091 4.091 4.062 0.029 RESID 145 (R): C 177.311 177.311 179.028 -1.717 RESID 145 (R): CA 58.679 58.679 58.471 0.207 RESID 145 (R): CB 31.253 31.253 29.400 1.853 RESID 145 (R): H 7.801 7.801 7.743 0.058 RESID 146 (D): N 113.741 113.741 118.521 -4.780 RESID 146 (D): HA 4.869 4.869 4.577 0.292 RESID 146 (D): C 177.071 177.071 177.947 -0.876 RESID 146 (D): CA 55.630 55.630 57.309 -1.679 RESID 146 (D): CB 42.599 42.599 41.120 1.478 RESID 146 (D): H 8.356 8.356 8.288 0.068 RESID 147 (T): N 116.904 116.904 114.078 2.826 RESID 147 (T): HA 4.337 4.337 3.598 0.739 RESID 147 (T): C 176.428 176.428 176.144 0.284 RESID 147 (T): CA 65.465 65.465 65.827 -0.362 RESID 147 (T): CB 68.835 68.835 68.243 0.592 RESID 147 (T): H 7.740 7.740 7.530 0.210 RESID 148 (W): N 120.338 120.338 122.464 -2.126 RESID 148 (W): HA 3.825 3.825 3.964 -0.139 RESID 148 (W): C 176.661 176.661 178.471 -1.810 RESID 148 (W): CA 58.972 58.972 59.618 -0.646 RESID 148 (W): CB 30.748 30.748 29.393 1.355 RESID 148 (W): H 8.245 8.245 8.565 -0.320 RESID 149 (C): N 111.177 111.177 117.646 -6.469 RESID 149 (C): HA 4.127 4.127 4.003 0.124 RESID 149 (C): C 174.065 174.065 176.866 -2.801 RESID 149 (C): CA 58.482 58.482 62.054 -3.572 RESID 149 (C): CB 26.987 26.987 27.301 -0.314 RESID 149 (C): H 7.045 7.045 7.576 -0.531 RESID 150 (N): N 118.034 118.034 119.163 -1.129 RESID 150 (N): HA 5.218 5.218 4.535 0.683 RESID 150 (N): C 175.839 175.839 178.238 -2.399 RESID 150 (N): CA 53.355 53.355 57.052 -3.697 RESID 150 (N): CB 40.393 40.393 38.581 1.812 RESID 150 (N): H 7.589 7.589 8.159 -0.570 RESID 151 (F): N 122.427 122.427 118.534 3.893 RESID 151 (F): HA 3.886 3.886 4.509 -0.623 RESID 151 (F): CA 61.683 61.683 58.665 3.018 RESID 151 (F): CB 37.439 37.439 37.440 -0.001 RESID 151 (F): H 7.857 7.857 8.507 -0.650 RESID 152 (Q): N 109.068 109.068 118.299 -9.231 RESID 152 (Q): HA 3.904 3.904 3.987 -0.083 RESID 152 (Q): C 175.732 175.732 177.627 -1.895 RESID 152 (Q): CA 57.067 57.067 58.358 -1.291 RESID 152 (Q): CB 27.431 27.431 28.658 -1.227 RESID 152 (Q): H 7.641 7.641 7.610 0.031 RESID 153 (F): N 117.576 117.576 117.020 0.556 RESID 153 (F): HA 4.410 4.410 4.589 -0.179 RESID 153 (F): C 174.659 174.659 174.904 -0.245 RESID 153 (F): CA 57.631 57.631 57.899 -0.268 RESID 153 (F): CB 38.362 38.362 40.473 -2.111 RESID 153 (F): H 6.917 6.917 7.932 -1.015 RESID 154 (Y): N 120.952 120.952 120.677 0.275 RESID 154 (Y): HA 4.734 4.734 4.672 0.062 RESID 154 (Y): C 175.226 175.226 175.102 0.124 RESID 154 (Y): CA 58.430 58.430 56.050 2.380 RESID 154 (Y): CB 38.287 38.287 38.673 -0.386 RESID 154 (Y): H 7.742 7.742 7.982 -0.240 RESID 155 (T): N 119.999 119.999 119.091 0.908 RESID 155 (T): HA 3.791 3.791 4.166 -0.375 RESID 155 (T): C 176.811 176.811 175.914 0.897 RESID 155 (T): CA 66.374 66.374 63.314 3.060 RESID 155 (T): CB 69.285 69.285 68.800 0.485 RESID 155 (T): H 8.908 8.908 8.305 0.603 RESID 156 (S): N 119.594 119.594 116.536 3.058 RESID 156 (S): HA 4.382 4.382 4.285 0.097 RESID 156 (S): C 176.859 176.859 175.639 1.220 RESID 156 (S): CA 62.313 62.313 61.119 1.194 RESID 156 (S): CB 62.501 62.501 63.168 -0.667 RESID 156 (S): H 9.186 9.186 8.268 0.918 RESID 157 (L): N 122.924 122.924 121.564 1.360 RESID 157 (L): HA 3.933 3.933 4.116 -0.183 RESID 157 (L): C 178.537 178.537 178.223 0.314 RESID 157 (L): CA 58.194 58.194 56.611 1.583 RESID 157 (L): CB 41.231 41.231 41.600 -0.369 RESID 157 (L): H 7.734 7.734 7.289 0.445 RESID 158 (M): N 116.451 116.451 118.371 -1.920 RESID 158 (M): HA 4.510 4.510 3.765 0.745 RESID 158 (M): C 179.292 179.292 177.144 2.148 RESID 158 (M): CA 56.193 56.193 57.197 -1.004 RESID 158 (M): H 8.366 8.366 7.528 0.838 RESID 159 (N): N 118.316 118.316 115.217 3.099 RESID 159 (N): HA 4.569 4.569 4.375 0.194 RESID 159 (N): C 177.766 177.766 176.837 0.929 RESID 159 (N): CA 56.009 56.009 55.967 0.042 RESID 159 (N): CB 36.843 36.843 38.558 -1.715 RESID 159 (N): H 8.534 8.534 7.595 0.940 RESID 160 (S): N 115.660 115.660 115.393 0.267 RESID 160 (S): HA 4.580 4.580 4.257 0.323 RESID 160 (S): C 180.435 180.435 176.254 4.181 RESID 160 (S): CA 61.615 61.615 61.195 0.420 RESID 160 (S): CB 62.656 62.656 63.098 -0.442 RESID 160 (S): H 8.154 8.154 8.194 -0.040 RESID 161 (V): N 125.026 125.026 122.284 2.742 RESID 161 (V): HA 3.579 3.579 3.710 -0.131 RESID 161 (V): C 176.113 176.113 176.430 -0.317 RESID 161 (V): CA 67.327 67.327 65.589 1.738 RESID 161 (V): CB 31.640 31.640 30.819 0.821 RESID 161 (V): H 8.861 8.861 7.611 1.250 RESID 162 (N): N 114.341 114.341 116.575 -2.234 RESID 162 (N): HA 4.817 4.817 4.589 0.228 RESID 162 (N): C 174.019 174.019 175.154 -1.135 RESID 162 (N): CA 53.401 53.401 54.071 -0.670 RESID 162 (N): CB 38.448 38.448 38.556 -0.108 RESID 162 (N): H 8.116 8.116 7.439 0.677 RESID 163 (R): N 115.305 115.305 114.775 0.530 RESID 163 (R): HA 4.288 4.288 3.986 0.302 RESID 163 (R): C 176.343 176.343 175.430 0.913 RESID 163 (R): CA 57.698 57.698 56.577 1.121 RESID 163 (R): CB 27.739 27.739 26.549 1.190 RESID 163 (R): H 8.291 8.291 8.203 0.088 RESID 164 (Q): N 114.381 114.381 116.686 -2.305 RESID 164 (Q): HA 4.614 4.614 4.158 0.456 RESID 164 (Q): C 175.660 175.660 176.557 -0.897 RESID 164 (Q): CA 54.464 54.464 56.874 -2.410 RESID 164 (Q): CB 30.278 30.278 29.070 1.208 RESID 164 (Q): H 8.823 8.823 8.027 0.796 RESID 165 (H): N 123.565 123.565 113.690 9.875 RESID 165 (H): HA 4.237 4.237 4.748 -0.511 RESID 165 (H): C 176.474 176.474 174.817 1.657 RESID 165 (H): CA 57.096 57.096 54.472 2.624 RESID 165 (H): CB 31.549 31.549 29.063 2.486 RESID 165 (H): H 8.008 8.008 8.333 -0.325 RESID 166 (K): N 126.909 126.909 122.494 4.415 RESID 166 (K): HA 4.000 4.000 4.152 -0.152 RESID 166 (K): C 177.153 177.153 176.073 1.080 RESID 166 (K): CA 59.046 59.046 53.288 5.758 RESID 166 (K): CB 33.665 33.665 33.937 -0.272 RESID 166 (K): H 8.320 8.320 7.772 0.548 RESID 167 (Y): N 113.200 113.200 114.676 -1.476 RESID 167 (Y): HA 5.097 5.097 4.298 0.799 RESID 167 (Y): C 172.019 172.019 175.137 -3.118 RESID 167 (Y): CA 57.352 57.352 59.122 -1.770 RESID 167 (Y): CB 39.241 39.241 37.780 1.461 RESID 167 (Y): H 9.807 9.807 7.914 1.893 RESID 168 (N): N 125.160 125.160 114.060 11.100 RESID 168 (N): HA 5.260 5.260 4.843 0.417 RESID 168 (N): C 174.604 174.604 173.578 1.026 RESID 168 (N): CA 52.756 52.756 51.495 1.261 RESID 168 (N): CB 43.056 43.056 41.685 1.371 RESID 168 (N): H 7.910 7.910 7.392 0.518 RESID 169 (S): N 117.630 117.630 114.431 3.199 RESID 169 (S): HA 4.913 4.913 4.728 0.185 RESID 169 (S): C 173.136 173.136 173.163 -0.027 RESID 169 (S): CA 57.629 57.629 57.333 0.296 RESID 169 (S): CB 65.921 65.921 66.319 -0.398 RESID 169 (S): H 7.778 7.778 7.513 0.265 RESID 170 (V): N 120.328 120.328 123.678 -3.350 RESID 170 (V): HA 5.092 5.092 4.815 0.277 RESID 170 (V): C 175.461 175.461 175.722 -0.261 RESID 170 (V): CA 60.171 60.171 62.035 -1.864 RESID 170 (V): CB 33.668 33.668 33.152 0.516 RESID 170 (V): H 8.203 8.203 8.816 -0.613 RESID 171 (I): N 123.237 123.237 128.493 -5.256 RESID 171 (I): HA 4.711 4.711 4.636 0.075 RESID 171 (I): C 174.028 174.028 173.385 0.643 RESID 171 (I): CA 56.099 56.099 58.044 -1.945 RESID 171 (I): CB 40.482 40.482 42.961 -2.479 RESID 171 (I): H 9.012 9.012 9.534 -0.522 RESID 172 (P): HA 4.595 4.595 4.760 -0.165 RESID 172 (P): C 174.587 174.587 175.988 -1.401 RESID 172 (P): CA 62.498 62.498 62.265 0.233 RESID 172 (P): CB 32.485 32.485 31.261 1.224 RESID 173 (M): N 123.316 123.316 126.807 -3.491 RESID 173 (M): HA 5.487 5.487 4.894 0.593 RESID 173 (M): C 173.766 173.766 174.562 -0.796 RESID 173 (M): CA 53.912 53.912 55.030 -1.118 RESID 173 (M): CB 36.600 36.600 35.887 0.713 RESID 173 (M): H 9.082 9.082 8.164 0.918 RESID 174 (R): N 127.500 127.500 124.177 3.323 RESID 174 (R): HA 5.000 5.000 4.944 0.056 RESID 174 (R): C 173.940 173.940 173.703 0.237 RESID 174 (R): CA 52.954 52.954 52.528 0.426 RESID 174 (R): CB 30.546 30.546 32.257 -1.711 RESID 174 (R): H 8.822 8.822 8.848 -0.026 RESID 175 (P): HA 4.744 4.744 4.565 0.179 RESID 175 (P): C 175.505 175.505 176.346 -0.841 RESID 175 (P): CA 61.837 61.837 62.015 -0.178 RESID 175 (P): CB 33.332 33.332 32.962 0.370 RESID 176 (L): N 115.861 115.861 120.483 -4.622 RESID 176 (L): HA 3.674 3.674 4.447 -0.773 RESID 176 (L): C 177.418 177.418 177.981 -0.563 RESID 176 (L): CA 57.282 57.282 55.790 1.492 RESID 176 (L): CB 43.799 43.799 40.537 3.262 RESID 176 (L): H 8.092 8.092 8.139 -0.047 RESID 177 (N): N 110.979 110.979 118.769 -7.790 RESID 177 (N): HA 4.731 4.731 4.600 0.131 RESID 177 (N): C 173.079 173.079 175.509 -2.430 RESID 177 (N): CA 52.423 52.423 54.247 -1.824 RESID 177 (N): CB 39.418 39.418 38.436 0.982 RESID 177 (N): H 7.181 7.181 8.474 -1.293 RESID 178 (N): N 117.997 117.997 117.438 0.559 RESID 178 (N): HA 4.367 4.367 5.100 -0.733 RESID 178 (N): CA 53.426 53.426 50.761 2.665 RESID 178 (N): CB 38.787 38.787 40.529 -1.742 RESID 178 (N): H 9.052 9.052 8.079 0.973 RESID 179 (P): HA 4.430 4.430 4.392 0.038 RESID 179 (P): C 177.073 177.073 175.392 1.681 RESID 179 (P): CA 62.810 62.810 62.630 0.180 RESID 179 (P): CB 31.286 31.286 31.977 -0.691 RESID 180 (L): N 123.894 123.894 125.492 -1.598 RESID 180 (L): HA 4.309 4.309 4.866 -0.557 RESID 180 (L): C 174.352 174.352 174.903 -0.551 RESID 180 (L): CA 51.976 51.976 51.439 0.537 RESID 180 (L): CB 43.561 43.561 44.317 -0.756 RESID 180 (L): H 7.873 7.873 8.317 -0.444 RESID 181 (P): HA 4.406 4.406 4.612 -0.206 RESID 181 (P): C 178.584 178.584 178.025 0.559 RESID 181 (P): CA 63.248 63.248 62.369 0.879 RESID 181 (P): CB 32.570 32.570 32.343 0.227 RESID 182 (R): N 126.222 126.222 121.419 4.803 RESID 182 (R): HA 3.709 3.709 3.866 -0.157 RESID 182 (R): C 179.685 179.685 177.808 1.877 RESID 182 (R): CA 60.639 60.639 59.538 1.101 RESID 182 (R): CB 29.946 29.946 28.822 1.125 RESID 182 (R): H 9.236 9.236 8.840 0.396 RESID 183 (E): N 117.101 117.101 117.259 -0.158 RESID 183 (E): HA 4.152 4.152 4.101 0.051 RESID 183 (E): C 176.838 176.838 177.238 -0.400 RESID 183 (E): CA 58.799 58.799 58.414 0.385 RESID 183 (E): CB 28.263 28.263 28.052 0.211 RESID 183 (E): H 9.859 9.859 8.483 1.376 RESID 184 (R): N 117.188 117.188 116.613 0.575 RESID 184 (R): HA 4.338 4.338 4.531 -0.193 RESID 184 (R): C 175.299 175.299 176.435 -1.136 RESID 184 (R): CA 55.164 55.164 55.606 -0.442 RESID 184 (R): CB 30.712 30.712 31.571 -0.859 RESID 184 (R): H 7.453 7.453 7.958 -0.505 RESID 185 (T): N 118.284 118.284 117.586 0.698 RESID 185 (T): HA 3.847 3.847 4.455 -0.608 RESID 185 (T): C 172.217 172.217 172.439 -0.222 RESID 185 (T): CA 62.037 62.037 60.446 1.591 RESID 185 (T): CB 69.518 69.518 69.574 -0.056 RESID 185 (T): H 7.395 7.395 7.522 -0.127 RESID 186 (P): HA 4.127 4.127 4.480 -0.353 RESID 186 (P): CA 62.876 62.876 61.860 1.016 RESID 186 (P): CB 32.646 32.646 32.056 0.590 RESID 187 (F): N 125.626 125.626 122.629 2.997 RESID 187 (F): HA 4.051 4.051 4.191 -0.140 RESID 187 (F): C 178.110 178.110 175.118 2.992 RESID 187 (F): CA 62.064 62.064 59.986 2.078 RESID 187 (F): CB 38.873 38.873 38.864 0.009 RESID 187 (F): H 8.787 8.787 8.509 0.278 RESID 188 (A): N 118.568 118.568 121.730 -3.162 RESID 188 (A): HA 4.076 4.076 4.327 -0.251 RESID 188 (A): C 178.312 178.312 178.996 -0.684 RESID 188 (A): CA 54.355 54.355 53.594 0.761 RESID 188 (A): CB 18.958 18.958 19.762 -0.804 RESID 188 (A): H 9.102 9.102 8.098 1.004 RESID 189 (L): N 109.912 109.912 118.443 -8.531 RESID 189 (L): HA 4.397 4.397 4.103 0.294 RESID 189 (L): C 177.467 177.467 178.747 -1.280 RESID 189 (L): CA 53.435 53.435 56.599 -3.164 RESID 189 (L): CB 41.928 41.928 41.557 0.371 RESID 189 (L): H 7.448 7.448 8.054 -0.606 RESID 190 (Q): N 118.822 118.822 118.813 0.009 RESID 190 (Q): HA 4.063 4.063 4.226 -0.163 RESID 190 (Q): C 176.574 176.574 176.268 0.306 RESID 190 (Q): CA 57.898 57.898 57.245 0.653 RESID 190 (Q): CB 28.201 28.201 29.053 -0.852 RESID 190 (Q): H 7.589 7.589 8.517 -0.928 RESID 191 (T): N 107.881 107.881 109.223 -1.342 RESID 191 (T): HA 4.267 4.267 4.447 -0.180 RESID 191 (T): C 173.935 173.935 174.254 -0.319 RESID 191 (T): CA 61.435 61.435 61.260 0.175 RESID 191 (T): CB 68.910 68.910 69.220 -0.310 RESID 191 (T): H 7.378 7.378 7.597 -0.219 RESID 192 (I): N 120.903 120.903 121.886 -0.983 RESID 192 (I): HA 4.156 4.156 4.337 -0.181 RESID 192 (I): C 175.244 175.244 174.832 0.412 RESID 192 (I): CA 60.808 60.808 59.432 1.376 RESID 192 (I): CB 39.705 39.705 41.643 -1.938 RESID 192 (I): H 7.247 7.247 7.298 -0.051 RESID 193 (N): N 123.645 123.645 122.631 1.014 RESID 193 (N): HA 4.434 4.434 4.517 -0.083 RESID 193 (N): C 173.775 173.775 174.163 -0.388 RESID 193 (N): CA 54.222 54.222 53.260 0.962 RESID 193 (N): CB 38.172 38.172 36.860 1.312 RESID 193 (N): H 8.491 8.491 8.561 -0.070 RESID 194 (A): N 123.573 123.573 124.708 -1.135 RESID 194 (A): HA 4.610 4.610 4.377 0.233 RESID 194 (A): C 177.967 177.967 176.259 1.708 RESID 194 (A): CA 50.876 50.876 51.082 -0.206 RESID 194 (A): CB 20.142 20.142 20.354 -0.212 RESID 194 (A): H 8.028 8.028 8.195 -0.167 RESID 195 (L): N 120.688 120.688 122.376 -1.688 RESID 195 (L): HA 4.538 4.538 4.511 0.027 RESID 195 (L): C 175.857 175.857 175.956 -0.099 RESID 195 (L): CA 53.843 53.843 54.634 -0.791 RESID 195 (L): CB 44.325 44.325 43.486 0.839 RESID 195 (L): H 8.592 8.592 8.242 0.350 RESID 196 (E): N 125.671 125.671 122.830 2.841 RESID 196 (E): HA 4.751 4.751 4.552 0.199 RESID 196 (E): C 175.517 175.517 175.314 0.203 RESID 196 (E): CA 54.873 54.873 55.645 -0.772 RESID 196 (E): CB 30.224 30.224 32.041 -1.817 RESID 196 (E): H 9.179 9.179 8.647 0.532 RESID 197 (E): N 126.907 126.907 125.921 0.986 RESID 197 (E): HA 2.522 2.522 4.277 -1.755 RESID 197 (E): C 175.709 175.709 176.857 -1.148 RESID 197 (E): CA 58.585 58.585 57.359 1.226 RESID 197 (E): CB 30.408 30.408 30.397 0.011 RESID 197 (E): H 7.843 7.843 8.307 -0.464 RESID 198 (E): N 113.112 113.112 118.358 -5.246 RESID 198 (E): HA 3.993 3.993 4.372 -0.379 RESID 198 (E): C 176.498 176.498 175.801 0.697 RESID 198 (E): CA 56.136 56.136 56.067 0.069 RESID 198 (E): CB 29.577 29.577 29.305 0.272 RESID 198 (E): H 8.501 8.501 8.322 0.179 RESID 199 (S): N 114.023 114.023 115.327 -1.304 RESID 199 (S): HA 4.401 4.401 4.619 -0.218 RESID 199 (S): C 177.207 177.207 174.829 2.378 RESID 199 (S): CA 57.608 57.608 56.977 0.631 RESID 199 (S): CB 64.481 64.481 65.038 -0.557 RESID 199 (S): H 7.582 7.582 7.668 -0.086 RESID 200 (R): HA 4.259 4.259 4.112 0.147 RESID 200 (R): C 177.821 177.821 176.778 1.043 RESID 200 (R): CA 58.348 58.348 58.048 0.300 RESID 200 (R): CB 29.678 29.678 30.128 -0.450 RESID 201 (G): N 105.077 105.077 105.369 -0.292 RESID 201 (G): C 174.646 174.646 174.737 -0.091 RESID 201 (G): CA 44.950 44.950 44.382 0.568 RESID 201 (G): H 8.590 8.590 7.686 0.904 RESID 202 (F): N 122.148 122.148 123.551 -1.403 RESID 202 (F): HA 4.500 4.500 4.748 -0.248 RESID 202 (F): C 172.781 172.781 174.371 -1.590 RESID 202 (F): CA 62.397 62.397 60.867 1.530 RESID 202 (F): CB 36.737 36.737 38.012 -1.275 RESID 202 (F): H 7.728 7.728 8.617 -0.889 RESID 203 (P): HA 3.841 3.841 4.135 -0.294 RESID 203 (P): C 178.972 178.972 178.737 0.235 RESID 203 (P): CA 66.509 66.509 65.526 0.983 RESID 203 (P): CB 30.921 30.921 31.323 -0.403 RESID 204 (T): N 111.604 111.604 114.978 -3.374 RESID 204 (T): HA 4.007 4.007 3.793 0.214 RESID 204 (T): C 176.296 176.296 176.547 -0.251 RESID 204 (T): CA 65.322 65.322 67.458 -2.136 RESID 204 (T): CB 68.767 68.767 68.514 0.253 RESID 204 (T): H 7.187 7.187 8.141 -0.954 RESID 205 (Q): N 122.378 122.378 119.917 2.461 RESID 205 (Q): HA 3.872 3.872 3.728 0.144 RESID 205 (Q): C 178.210 178.210 178.121 0.089 RESID 205 (Q): CA 58.788 58.788 58.749 0.039 RESID 205 (Q): CB 28.369 28.369 28.267 0.102 RESID 205 (Q): H 7.980 7.980 7.495 0.485 RESID 206 (V): N 118.057 118.057 118.695 -0.638 RESID 206 (V): HA 3.007 3.007 2.422 0.585 RESID 206 (V): C 177.447 177.447 177.939 -0.492 RESID 206 (V): CA 66.858 66.858 65.094 1.764 RESID 206 (V): CB 31.341 31.341 30.497 0.844 RESID 206 (V): H 7.762 7.762 7.243 0.519 RESID 207 (E): N 116.714 116.714 117.539 -0.825 RESID 207 (E): HA 3.834 3.834 3.744 0.090 RESID 207 (E): C 178.298 178.298 177.272 1.026 RESID 207 (E): CA 58.871 58.871 58.354 0.517 RESID 207 (E): CB 29.666 29.666 29.544 0.122 RESID 207 (E): H 7.250 7.250 7.402 -0.152 RESID 208 (R): N 115.850 115.850 118.236 -2.386 RESID 208 (R): HA 3.965 3.965 3.937 0.028 RESID 208 (R): C 178.192 178.192 178.839 -0.647 RESID 208 (R): CA 58.301 58.301 58.484 -0.184 RESID 208 (R): CB 30.529 30.529 30.346 0.183 RESID 208 (R): H 7.682 7.682 7.610 0.072 RESID 209 (I): N 117.625 117.625 118.140 -0.515 RESID 209 (I): HA 3.590 3.590 3.479 0.111 RESID 209 (I): C 177.825 177.825 176.477 1.348 RESID 209 (I): CA 63.884 63.884 64.085 -0.201 RESID 209 (I): CB 38.937 38.937 37.483 1.454 RESID 209 (I): H 7.666 7.666 7.825 -0.159 RESID 210 (F): N 117.262 117.262 116.126 1.136 RESID 210 (F): HA 3.326 3.326 2.581 0.745 RESID 210 (F): C 176.470 176.470 173.949 2.521 RESID 210 (F): CA 57.305 57.305 54.086 3.219 RESID 210 (F): CB 36.280 36.280 36.026 0.254 RESID 210 (F): H 7.261 7.261 6.307 0.954 RESID 211 (Q): N 121.574 121.574 120.016 1.558 RESID 211 (Q): HA 4.387 4.387 4.624 -0.237 RESID 211 (Q): C 177.577 177.577 175.780 1.797 RESID 211 (Q): CA 55.401 55.401 53.886 1.515 RESID 211 (Q): CB 30.834 30.834 31.854 -1.020 RESID 211 (Q): H 7.556 7.556 7.384 0.172 RESID 212 (E): N 128.757 128.757 125.915 2.842 RESID 212 (E): HA 4.370 4.370 4.107 0.263 RESID 212 (E): C 178.432 178.432 178.215 0.217 RESID 212 (E): CA 59.697 59.697 60.530 -0.833 RESID 212 (E): CB 29.498 29.498 29.324 0.174 RESID 212 (E): H 9.446 9.446 9.101 0.345 RESID 213 (S): N 112.711 112.711 113.755 -1.044 RESID 213 (S): HA 4.218 4.218 4.296 -0.078 RESID 213 (S): C 177.218 177.218 176.504 0.714 RESID 213 (S): CA 61.335 61.335 60.782 0.553 RESID 213 (S): CB 61.683 61.683 62.988 -1.305 RESID 213 (S): H 9.131 9.131 8.632 0.499 RESID 214 (V): N 124.019 124.019 119.976 4.043 RESID 214 (V): HA 3.996 3.996 4.040 -0.044 RESID 214 (V): C 177.443 177.443 176.902 0.541 RESID 214 (V): CA 65.703 65.703 64.632 1.071 RESID 214 (V): CB 32.043 32.043 32.390 -0.347 RESID 214 (V): H 6.995 6.995 8.149 -1.154 RESID 215 (Y): N 120.541 120.541 122.318 -1.777 RESID 215 (Y): HA 3.784 3.784 4.165 -0.381 RESID 215 (Y): C 176.586 176.586 177.381 -0.795 RESID 215 (Y): CA 62.223 62.223 60.349 1.874 RESID 215 (Y): CB 37.549 37.549 38.073 -0.524 RESID 215 (Y): H 8.264 8.264 8.795 -0.531 RESID 216 (K): N 116.192 116.192 117.889 -1.697 RESID 216 (K): HA 3.807 3.807 3.753 0.054 RESID 216 (K): C 179.735 179.735 179.010 0.725 RESID 216 (K): CA 59.393 59.393 59.988 -0.595 RESID 216 (K): CB 32.062 32.062 31.588 0.474 RESID 216 (K): H 8.624 8.624 8.690 -0.066 RESID 217 (T): N 117.779 117.779 116.482 1.297 RESID 217 (T): HA 3.982 3.982 3.971 0.011 RESID 217 (T): C 176.848 176.848 176.811 0.037 RESID 217 (T): CA 66.991 66.991 66.949 0.042 RESID 217 (T): CB 68.827 68.827 68.608 0.219 RESID 217 (T): H 7.903 7.903 8.009 -0.106 RESID 218 (Q): N 121.033 121.033 119.794 1.239 RESID 218 (Q): HA 4.433 4.433 3.981 0.452 RESID 218 (Q): C 177.595 177.595 178.497 -0.902 RESID 218 (Q): CA 58.005 58.005 59.163 -1.157 RESID 218 (Q): H 8.594 8.594 7.835 0.759 RESID 219 (Q): N 120.078 120.078 119.144 0.934 RESID 219 (Q): HA 2.580 2.580 4.156 -1.576 RESID 219 (Q): C 177.808 177.808 178.060 -0.252 RESID 219 (Q): CA 58.582 58.582 58.043 0.539 RESID 219 (Q): CB 28.480 28.480 27.961 0.519 RESID 219 (Q): H 8.707 8.707 8.381 0.326 RESID 220 (T): N 115.867 115.867 116.927 -1.060 RESID 220 (T): HA 3.797 3.797 4.186 -0.389 RESID 220 (T): C 175.779 175.779 176.056 -0.277 RESID 220 (T): CA 66.862 66.862 66.146 0.716 RESID 220 (T): CB 68.842 68.842 68.882 -0.040 RESID 220 (T): H 7.714 7.714 8.040 -0.326 RESID 221 (I): N 122.715 122.715 121.000 1.715 RESID 221 (I): HA 3.736 3.736 3.856 -0.120 RESID 221 (I): C 179.258 179.258 177.201 2.057 RESID 221 (I): CA 64.899 64.899 65.238 -0.339 RESID 221 (I): CB 38.134 38.134 38.145 -0.011 RESID 221 (I): H 7.260 7.260 8.290 -1.030 RESID 222 (W): N 124.800 124.800 120.750 4.050 RESID 222 (W): HA 3.177 3.177 4.206 -1.029 RESID 222 (W): C 177.809 177.809 177.910 -0.101 RESID 222 (W): CA 61.153 61.153 61.535 -0.382 RESID 222 (W): CB 26.892 26.892 29.468 -2.576 RESID 222 (W): H 8.346 8.346 7.742 0.604 RESID 223 (K): N 119.636 119.636 117.725 1.911 RESID 223 (K): HA 2.986 2.986 3.720 -0.734 RESID 223 (K): C 178.715 178.715 177.465 1.250 RESID 223 (K): CA 59.402 59.402 59.011 0.391 RESID 223 (K): CB 32.206 32.206 31.910 0.296 RESID 223 (K): H 8.452 8.452 7.602 0.850 RESID 224 (E): N 117.296 117.296 115.867 1.429 RESID 224 (E): HA 4.000 4.000 4.284 -0.284 RESID 224 (E): C 178.927 178.927 178.716 0.211 RESID 224 (E): CA 58.614 58.614 58.144 0.470 RESID 224 (E): CB 29.631 29.631 29.712 -0.081 RESID 224 (E): H 7.671 7.671 7.368 0.303 RESID 225 (T): N 112.447 112.447 117.260 -4.813 RESID 225 (T): HA 4.154 4.154 4.028 0.126 RESID 225 (T): C 176.056 176.056 175.946 0.110 RESID 225 (T): CA 64.515 64.515 64.921 -0.406 RESID 225 (T): CB 69.687 69.687 68.598 1.089 RESID 225 (T): H 7.949 7.949 8.140 -0.191 RESID 226 (R): N 120.816 120.816 118.231 2.585 RESID 226 (R): HA 4.017 4.017 3.913 0.104 RESID 226 (R): C 177.150 177.150 177.962 -0.812 RESID 226 (R): CA 56.576 56.576 58.984 -2.408 RESID 226 (R): CB 29.396 29.396 29.225 0.171 RESID 226 (R): H 7.706 7.706 7.547 0.159 RESID 227 (N): N 117.114 117.114 117.933 -0.819 RESID 227 (N): HA 4.503 4.503 4.586 -0.083 RESID 227 (N): C 175.792 175.792 176.979 -1.187 RESID 227 (N): CA 54.251 54.251 54.962 -0.711 RESID 227 (N): CB 38.374 38.374 38.873 -0.499 RESID 227 (N): H 7.918 7.918 7.978 -0.060 RESID 228 (M): N 118.843 118.843 118.773 0.070 RESID 228 (M): HA 4.364 4.364 4.285 0.079 RESID 228 (M): C 176.832 176.832 177.872 -1.040 RESID 228 (M): CA 56.543 56.543 58.908 -2.365 RESID 228 (M): CB 32.819 32.819 33.177 -0.358 RESID 228 (M): H 7.867 7.867 7.564 0.303 RESID 229 (V): N 119.761 119.761 118.236 1.525 RESID 229 (V): HA 3.970 3.970 3.751 0.219 RESID 229 (V): C 176.577 176.577 178.127 -1.550 RESID 229 (V): CA 63.330 63.330 66.539 -3.209 RESID 229 (V): CB 32.487 32.487 31.444 1.043 RESID 229 (V): H 7.869 7.869 7.361 0.508 RESID 230 (Q): N 122.017 122.017 118.649 3.368 RESID 230 (Q): HA 4.254 4.254 4.123 0.131 RESID 230 (Q): CA 56.242 56.242 57.822 -1.580 RESID 230 (Q): CB 29.082 29.082 28.387 0.695 RESID 230 (Q): H 8.268 8.268 7.576 0.692 RESID 231 (R): HA 4.303 4.303 4.059 0.244 RESID 231 (R): C 176.603 176.603 177.425 -0.822 RESID 231 (R): CA 56.628 56.628 58.124 -1.496 RESID 232 (Q): N 118.383 118.383 117.570 0.813 RESID 232 (Q): HA 4.229 4.229 4.414 -0.185 RESID 232 (Q): C 175.761 175.761 174.382 1.379 RESID 232 (Q): CA 56.467 56.467 55.990 0.477 RESID 232 (Q): CB 28.828 28.828 29.430 -0.602 RESID 232 (Q): H 8.440 8.440 7.980 0.460 RESID 233 (F): N 120.873 120.873 119.903 0.970 RESID 233 (F): HA 4.622 4.622 4.782 -0.160 RESID 233 (F): C 174.973 174.973 173.132 1.841 RESID 233 (F): CA 57.700 57.700 57.856 -0.156 RESID 233 (F): CB 39.624 39.624 42.829 -3.205 RESID 233 (F): H 8.246 8.246 7.812 0.434 RESID 234 (I): N 123.474 123.474 119.486 3.988 RESID 234 (I): HA 4.104 4.104 4.475 -0.371 RESID 234 (I): C 174.487 174.487 174.593 -0.106 RESID 234 (I): CA 60.915 60.915 60.636 0.279 RESID 234 (I): CB 38.948 38.948 41.735 -2.787 RESID 234 (I): H 7.993 7.993 7.902 0.091 N HA C CA CB H RESID 72 (L): -1.162 0.193 0.700 -1.436 0.381 0.115 RESID 73 (G): 5.050 ----- 1.379 0.666 ----- 0.468 RESID 74 (S): -1.480 -0.259 1.284 1.841 -1.315 0.142 RESID 75 (E): 0.690 0.102 0.699 0.106 -0.249 0.075 RESID 76 (E): -0.511 -0.149 0.112 0.593 -0.125 -0.252 RESID 77 (V): -0.436 -0.273 -0.746 -0.170 0.032 -0.011 RESID 78 (F): 4.967 -0.800 -0.150 -2.488 -0.669 -0.157 RESID 79 (L): 9.316 -0.101 -0.429 -1.024 -0.330 0.089 RESID 80 (K): -5.395 -0.197 0.237 3.188 -3.239 0.230 RESID 81 (F): -8.472 1.477 -0.170 -1.700 1.756 -0.846 RESID 82 (V): ----- 0.351 2.790 1.624 0.985 -0.224 RESID 83 (I): 0.739 0.749 0.469 0.763 -0.329 1.396 RESID 84 (L): 2.443 0.406 0.022 -0.121 0.836 1.854 RESID 85 (H): ----- 0.481 -0.917 -1.989 3.203 0.580 RESID 86 (A): 1.803 -0.108 4.040 1.098 -2.594 1.395 RESID 87 (E): 10.484 0.065 2.973 1.863 -0.184 1.059 RESID 88 (D): -0.443 0.141 -1.139 0.463 -0.302 0.790 RESID 89 (D): -1.672 0.462 -0.195 0.345 1.271 0.007 RESID 90 (T): 3.020 0.158 -1.020 2.358 0.375 -0.133 RESID 91 (D): -0.274 -0.075 0.865 0.819 -0.659 0.188 RESID 92 (E): 3.718 0.559 -0.376 -1.586 0.048 -0.309 RESID 93 (A): -0.614 -0.472 -0.810 0.778 -0.846 0.646 RESID 94 (L): -0.072 -0.283 0.068 0.611 -0.098 0.263 RESID 95 (R): 0.965 -0.115 1.726 1.686 -0.254 -0.429 RESID 96 (V): 1.220 -0.393 -0.224 0.809 -0.809 0.283 RESID 97 (Q): 2.450 -0.330 -0.772 1.289 -0.011 0.673 RESID 98 (N): -0.491 -0.081 -0.241 0.630 -1.287 0.789 RESID 99 (L): 3.339 -0.126 1.254 1.120 0.546 -0.025 RESID 100 (L): -2.568 -0.369 0.806 0.639 -0.483 -0.494 RESID 101 (Q): -1.940 -0.261 0.330 1.494 1.680 0.650 RESID 102 (D): -1.297 -0.055 0.644 1.718 -1.829 1.646 RESID 103 (D): -0.636 0.377 0.853 0.160 -0.668 -0.503 RESID 104 (F): -3.519 0.044 -0.194 0.556 -0.276 -0.359 RESID 105 (G): 0.497 ----- -0.120 2.392 ----- -0.990 RESID 106 (I): 0.339 0.121 -2.766 -1.106 1.510 0.059 RESID 107 (K): -3.765 -0.268 ----- 0.202 -0.624 -0.146 RESID 108 (P): ----- 0.193 -1.112 -0.552 2.133 ----- RESID 109 (G): -0.395 ----- -1.669 -0.373 ----- -0.360 RESID 110 (I): -10.015 0.149 1.224 1.010 1.152 -0.474 RESID 111 (I): -3.162 0.809 1.817 -0.081 -0.930 0.282 RESID 112 (F): 3.203 -0.184 1.147 2.520 0.617 1.537 RESID 113 (A): ----- -0.139 ----- 0.848 1.187 1.109 RESID 114 (E): ----- -0.071 -0.087 -0.074 -0.146 0.207 RESID 115 (M): -1.025 -0.006 -0.090 -0.172 -1.366 0.215 RESID 116 (P): ----- -0.247 0.102 0.947 -0.358 ----- RESID 117 (H): ----- 0.510 -0.370 -1.685 -0.575 -0.385 RESID 118 (G): 0.108 ----- ----- 0.077 ----- -0.245 RESID 119 (R): -2.447 ----- ----- ----- ----- 0.122 RESID 120 (Q): ----- ----- ----- ----- 0.918 -0.520 RESID 121 (H): ----- -0.042 ----- 1.828 1.219 ----- RESID 122 (L): -3.702 0.141 ----- 0.368 -0.177 0.400 RESID 123 (Q): 4.810 ----- ----- ----- 2.706 0.229 RESID 124 (N): ----- -1.066 ----- ----- ----- ----- RESID 125 (L): ----- -0.142 0.074 -1.714 -1.236 ----- RESID 126 (D): -0.758 0.279 0.957 0.376 -0.255 -0.195 RESID 127 (D): ----- 0.218 ----- -0.431 -0.203 ----- RESID 128 (A): ----- -0.171 ----- -0.277 0.011 ----- RESID 129 (V): -2.663 1.298 ----- 0.513 3.001 -0.012 RESID 130 (N): ----- -0.530 ----- ----- 0.469 -0.849 RESID 131 (G): ----- ----- -0.422 0.133 ----- ----- RESID 132 (S): -2.055 -0.047 -0.693 -1.727 1.381 -0.038 RESID 133 (A): -1.211 -0.404 1.961 1.839 -2.191 -1.647 RESID 134 (W): -1.138 0.390 2.337 2.326 -0.985 0.333 RESID 135 (T): 10.399 0.068 0.216 1.697 -1.114 -0.136 RESID 136 (I): 2.450 -0.146 0.251 -1.046 0.124 1.337 RESID 137 (L): -1.995 0.196 -1.558 -0.595 -0.833 0.059 RESID 138 (L): 1.254 0.171 -2.321 0.460 0.913 0.511 RESID 139 (L): -2.346 -0.627 -2.108 1.654 -0.260 0.341 RESID 140 (T): -0.039 0.201 0.442 -0.804 0.599 -0.736 RESID 141 (E): -1.823 0.231 1.761 -0.764 -0.793 0.583 RESID 142 (N): 1.360 -0.145 -0.054 1.050 -0.323 -0.002 RESID 143 (F): -4.991 -0.094 1.055 1.103 0.755 -0.360 RESID 144 (L): -1.455 -0.469 -1.570 0.111 1.133 -0.788 RESID 145 (R): -2.420 0.029 -1.717 0.207 1.853 0.058 RESID 146 (D): -4.780 0.292 -0.876 -1.679 1.478 0.068 RESID 147 (T): 2.826 0.739 0.284 -0.362 0.592 0.210 RESID 148 (W): -2.126 -0.139 -1.810 -0.646 1.355 -0.320 RESID 149 (C): -6.469 0.124 -2.801 -3.572 -0.314 -0.531 RESID 150 (N): -1.129 0.683 -2.399 -3.697 1.812 -0.570 RESID 151 (F): 3.893 -0.623 ----- 3.018 -0.001 -0.650 RESID 152 (Q): -9.231 -0.083 -1.895 -1.291 -1.227 0.031 RESID 153 (F): 0.556 -0.179 -0.245 -0.268 -2.111 -1.015 RESID 154 (Y): 0.275 0.062 0.124 2.380 -0.386 -0.240 RESID 155 (T): 0.908 -0.375 0.897 3.060 0.485 0.603 RESID 156 (S): 3.058 0.097 1.220 1.194 -0.667 0.918 RESID 157 (L): 1.360 -0.183 0.314 1.583 -0.369 0.445 RESID 158 (M): -1.920 0.745 2.148 -1.004 ----- 0.838 RESID 159 (N): 3.099 0.194 0.929 0.042 -1.715 0.940 RESID 160 (S): 0.267 0.323 4.181 0.420 -0.442 -0.040 RESID 161 (V): 2.742 -0.131 -0.317 1.738 0.821 1.250 RESID 162 (N): -2.234 0.228 -1.135 -0.670 -0.108 0.677 RESID 163 (R): 0.530 0.302 0.913 1.121 1.190 0.088 RESID 164 (Q): -2.305 0.456 -0.897 -2.410 1.208 0.796 RESID 165 (H): 9.875 -0.511 1.657 2.624 2.486 -0.325 RESID 166 (K): 4.415 -0.152 1.080 5.758 -0.272 0.548 RESID 167 (Y): -1.476 0.799 -3.118 -1.770 1.461 1.893 RESID 168 (N): 11.100 0.417 1.026 1.261 1.371 0.518 RESID 169 (S): 3.199 0.185 -0.027 0.296 -0.398 0.265 RESID 170 (V): -3.350 0.277 -0.261 -1.864 0.516 -0.613 RESID 171 (I): -5.256 0.075 0.643 -1.945 -2.479 -0.522 RESID 172 (P): ----- -0.165 -1.401 0.233 1.224 ----- RESID 173 (M): -3.491 0.593 -0.796 -1.118 0.713 0.918 RESID 174 (R): 3.323 0.056 0.237 0.426 -1.711 -0.026 RESID 175 (P): ----- 0.179 -0.841 -0.178 0.370 ----- RESID 176 (L): -4.622 -0.773 -0.563 1.492 3.262 -0.047 RESID 177 (N): -7.790 0.131 -2.430 -1.824 0.982 -1.293 RESID 178 (N): 0.559 -0.733 ----- 2.665 -1.742 0.973 RESID 179 (P): ----- 0.038 1.681 0.180 -0.691 ----- RESID 180 (L): -1.598 -0.557 -0.551 0.537 -0.756 -0.444 RESID 181 (P): ----- -0.206 0.559 0.879 0.227 ----- RESID 182 (R): 4.803 -0.157 1.877 1.101 1.125 0.396 RESID 183 (E): -0.158 0.051 -0.400 0.385 0.211 1.376 RESID 184 (R): 0.575 -0.193 -1.136 -0.442 -0.859 -0.505 RESID 185 (T): 0.698 -0.608 -0.222 1.591 -0.056 -0.127 RESID 186 (P): ----- -0.353 ----- 1.016 0.590 ----- RESID 187 (F): 2.997 -0.140 2.992 2.078 0.009 0.278 RESID 188 (A): -3.162 -0.251 -0.684 0.761 -0.804 1.004 RESID 189 (L): -8.531 0.294 -1.280 -3.164 0.371 -0.606 RESID 190 (Q): 0.009 -0.163 0.306 0.653 -0.852 -0.928 RESID 191 (T): -1.342 -0.180 -0.319 0.175 -0.310 -0.219 RESID 192 (I): -0.983 -0.181 0.412 1.376 -1.938 -0.051 RESID 193 (N): 1.014 -0.083 -0.388 0.962 1.312 -0.070 RESID 194 (A): -1.135 0.233 1.708 -0.206 -0.212 -0.167 RESID 195 (L): -1.688 0.027 -0.099 -0.791 0.839 0.350 RESID 196 (E): 2.841 0.199 0.203 -0.772 -1.817 0.532 RESID 197 (E): 0.986 -1.755 -1.148 1.226 0.011 -0.464 RESID 198 (E): -5.246 -0.379 0.697 0.069 0.272 0.179 RESID 199 (S): -1.304 -0.218 2.378 0.631 -0.557 -0.086 RESID 200 (R): ----- 0.147 1.043 0.300 -0.450 ----- RESID 201 (G): -0.292 ----- -0.091 0.568 ----- 0.904 RESID 202 (F): -1.403 -0.248 -1.590 1.530 -1.275 -0.889 RESID 203 (P): ----- -0.294 0.235 0.983 -0.403 ----- RESID 204 (T): -3.374 0.214 -0.251 -2.136 0.253 -0.954 RESID 205 (Q): 2.461 0.144 0.089 0.039 0.102 0.485 RESID 206 (V): -0.638 0.585 -0.492 1.764 0.844 0.519 RESID 207 (E): -0.825 0.090 1.026 0.517 0.122 -0.152 RESID 208 (R): -2.386 0.028 -0.647 -0.184 0.183 0.072 RESID 209 (I): -0.515 0.111 1.348 -0.201 1.454 -0.159 RESID 210 (F): 1.136 0.745 2.521 3.219 0.254 0.954 RESID 211 (Q): 1.558 -0.237 1.797 1.515 -1.020 0.172 RESID 212 (E): 2.842 0.263 0.217 -0.833 0.174 0.345 RESID 213 (S): -1.044 -0.078 0.714 0.553 -1.305 0.499 RESID 214 (V): 4.043 -0.044 0.541 1.071 -0.347 -1.154 RESID 215 (Y): -1.777 -0.381 -0.795 1.874 -0.524 -0.531 RESID 216 (K): -1.697 0.054 0.725 -0.595 0.474 -0.066 RESID 217 (T): 1.297 0.011 0.037 0.042 0.219 -0.106 RESID 218 (Q): 1.239 0.452 -0.902 -1.157 ----- 0.759 RESID 219 (Q): 0.934 -1.576 -0.252 0.539 0.519 0.326 RESID 220 (T): -1.060 -0.389 -0.277 0.716 -0.040 -0.326 RESID 221 (I): 1.715 -0.120 2.057 -0.339 -0.011 -1.030 RESID 222 (W): 4.050 -1.029 -0.101 -0.382 -2.576 0.604 RESID 223 (K): 1.911 -0.734 1.250 0.391 0.296 0.850 RESID 224 (E): 1.429 -0.284 0.211 0.470 -0.081 0.303 RESID 225 (T): -4.813 0.126 0.110 -0.406 1.089 -0.191 RESID 226 (R): 2.585 0.104 -0.812 -2.408 0.171 0.159 RESID 227 (N): -0.819 -0.083 -1.187 -0.711 -0.499 -0.060 RESID 228 (M): 0.070 0.079 -1.040 -2.365 -0.358 0.303 RESID 229 (V): 1.525 0.219 -1.550 -3.209 1.043 0.508 RESID 230 (Q): 3.368 0.131 ----- -1.580 0.695 0.692 RESID 231 (R): ----- 0.244 -0.822 -1.496 ----- ----- RESID 232 (Q): 0.813 -0.185 1.379 0.477 -0.602 0.460 RESID 233 (F): 0.970 -0.160 1.841 -0.156 -3.205 0.434 RESID 234 (I): 3.988 -0.371 -0.106 0.279 -2.787 0.091 DATA CS_STAT_INFO N RMS: 3.513 ppm Count: 140 Average Difference: 0.014 +/- 3.526 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 167 Average Difference: 0.025 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 1.288 ppm Count: 147 Average Difference: -0.116 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 159 Average Difference: -0.251 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 153 Average Difference: 0.005 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 147 Average Difference: -0.130 +/- 0.638 ppm