For BMRB entry 18856: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 50 (G): CA 43.203 43.203 44.936 -1.733 RESID 51 (S): HA 4.427 4.427 4.755 -0.328 RESID 51 (S): C 175.030 175.030 174.366 0.664 RESID 51 (S): CB 65.024 65.024 63.255 1.769 RESID 52 (H): N 125.056 125.056 128.236 -3.180 RESID 52 (H): HA 4.305 4.305 4.346 -0.041 RESID 52 (H): C 176.938 176.938 177.204 -0.266 RESID 52 (H): CA 57.753 57.753 59.672 -1.919 RESID 52 (H): CB 28.572 28.572 30.426 -1.854 RESID 53 (M): N 116.484 116.484 119.385 -2.901 RESID 53 (M): HA 4.286 4.286 4.156 0.130 RESID 53 (M): C 174.822 174.822 176.496 -1.674 RESID 53 (M): CA 55.758 55.758 58.925 -3.167 RESID 53 (M): CB 31.840 31.840 32.806 -0.966 RESID 54 (R): N 121.322 121.322 113.887 7.435 RESID 54 (R): HA 4.234 4.234 4.111 0.123 RESID 54 (R): C 174.282 174.282 175.681 -1.399 RESID 54 (R): CA 57.079 57.079 55.932 1.147 RESID 54 (R): CB 30.277 30.277 29.956 0.321 RESID 55 (S): N 116.143 116.143 114.970 1.173 RESID 55 (S): HA 4.441 4.441 4.219 0.222 RESID 55 (S): C 174.716 174.716 174.828 -0.112 RESID 55 (S): CA 59.553 59.553 60.651 -1.098 RESID 55 (S): CB 62.792 62.792 63.374 -0.582 RESID 56 (L): N 121.161 121.161 118.636 2.525 RESID 56 (L): HA 3.960 3.960 4.434 -0.474 RESID 56 (L): C 177.095 177.095 176.999 0.096 RESID 56 (L): CA 55.997 55.997 55.247 0.750 RESID 56 (L): CB 41.818 41.818 43.328 -1.510 RESID 57 (H): N 118.884 118.884 115.110 3.774 RESID 57 (H): HA 4.145 4.145 3.970 0.175 RESID 57 (H): C 172.709 172.709 176.612 -3.903 RESID 57 (H): CA 57.696 57.696 59.331 -1.635 RESID 57 (H): CB 39.435 39.435 27.507 11.928 RESID 58 (K): N 120.881 120.881 120.926 -0.045 RESID 58 (K): HA 4.378 4.378 3.809 0.569 RESID 58 (K): C 173.890 173.890 178.108 -4.218 RESID 58 (K): CA 60.623 60.623 60.068 0.555 RESID 58 (K): CB 39.035 39.035 32.519 6.516 RESID 59 (E): N 121.154 121.154 118.114 3.040 RESID 59 (E): HA 3.899 3.899 4.073 -0.174 RESID 59 (E): C 173.070 173.070 178.920 -5.850 RESID 59 (E): CA 58.790 58.790 59.769 -0.979 RESID 59 (E): CB 31.855 31.855 29.126 2.729 RESID 60 (L): N 118.394 118.394 119.546 -1.152 RESID 60 (L): HA 3.741 3.741 4.267 -0.526 RESID 60 (L): C 173.459 173.459 178.989 -5.530 RESID 60 (L): CA 57.566 57.566 57.592 -0.026 RESID 60 (L): CB 41.827 41.827 41.524 0.303 RESID 61 (Q): N 117.901 117.901 116.624 1.277 RESID 61 (Q): HA 3.980 3.980 3.992 -0.012 RESID 61 (Q): C 172.372 172.372 178.284 -5.912 RESID 61 (Q): CA 58.873 58.873 58.040 0.833 RESID 61 (Q): CB 28.095 28.095 27.998 0.097 RESID 62 (Q): N 119.649 119.649 118.483 1.166 RESID 62 (Q): HA 3.931 3.931 4.201 -0.270 RESID 62 (Q): C 173.698 173.698 177.747 -4.049 RESID 62 (Q): CA 58.753 58.753 58.338 0.415 RESID 62 (Q): CB 28.087 28.087 28.874 -0.787 RESID 63 (Y): N 121.542 121.542 121.170 0.372 RESID 63 (Y): HA 3.861 3.861 4.333 -0.472 RESID 63 (Y): C 173.015 173.015 178.117 -5.102 RESID 63 (Y): CA 61.045 61.045 60.941 0.104 RESID 63 (Y): CB 38.089 38.089 39.014 -0.925 RESID 64 (I): N 112.417 112.417 114.444 -2.027 RESID 64 (I): HA 3.726 3.726 4.182 -0.456 RESID 64 (I): C 173.624 173.624 175.326 -1.702 RESID 64 (I): CA 61.881 61.881 61.454 0.427 RESID 64 (I): CB 37.454 37.454 36.014 1.440 RESID 65 (S): N 119.775 119.775 118.383 1.392 RESID 65 (S): HA 4.355 4.355 4.393 -0.038 RESID 65 (S): C 172.984 172.984 175.494 -2.510 RESID 65 (S): CA 57.994 57.994 59.612 -1.619 RESID 65 (S): CB 68.024 68.024 64.045 3.979 RESID 66 (N): N 117.674 117.674 118.994 -1.320 RESID 66 (N): HA 4.046 4.046 4.502 -0.456 RESID 66 (N): C 174.252 174.252 175.658 -1.406 RESID 66 (N): CA 59.436 59.436 54.545 4.891 RESID 66 (N): CB 38.394 38.394 38.293 0.101 RESID 67 (L): N 120.897 120.897 117.425 3.472 RESID 67 (L): HA 3.874 3.874 4.696 -0.822 RESID 67 (L): C 173.749 173.749 176.074 -2.325 RESID 67 (L): CA 55.994 55.994 53.419 2.575 RESID 67 (L): CB 42.326 42.326 42.910 -0.584 RESID 68 (S): N 120.200 120.200 116.144 4.056 RESID 68 (S): HA 3.821 3.821 4.515 -0.694 RESID 68 (S): C 172.589 172.589 175.800 -3.211 RESID 68 (S): CA 59.259 59.259 57.949 1.310 RESID 68 (S): CB 64.953 64.953 63.939 1.014 RESID 69 (Y): N 117.648 117.648 126.655 -9.007 RESID 69 (Y): HA 3.996 3.996 4.331 -0.335 RESID 69 (Y): C 173.032 173.032 177.043 -4.011 RESID 69 (Y): CA 61.872 61.872 61.279 0.593 RESID 69 (Y): CB 37.464 37.464 38.588 -1.124 RESID 70 (R): N 117.406 117.406 116.571 0.835 RESID 70 (R): HA 3.840 3.840 4.162 -0.322 RESID 70 (R): C 174.164 174.164 176.236 -2.072 RESID 70 (R): CA 64.150 64.150 57.513 6.637 RESID 70 (R): CB 31.209 31.209 30.300 0.909 RESID 71 (V): N 116.493 116.493 111.723 4.770 RESID 71 (V): HA 4.030 4.030 3.907 0.123 RESID 71 (V): C 173.794 173.794 173.835 -0.041 RESID 71 (V): CA 59.833 59.833 62.991 -3.158 RESID 71 (V): CB 31.231 31.231 29.058 2.173 RESID 72 (K): N 119.695 119.695 123.379 -3.684 RESID 72 (K): HA 4.309 4.309 4.463 -0.154 RESID 72 (K): C 174.819 174.819 176.884 -2.065 RESID 72 (K): CA 55.259 55.259 55.444 -0.185 RESID 72 (K): CB 33.096 33.096 33.974 -0.878 RESID 73 (K): N 123.424 123.424 120.172 3.252 RESID 73 (K): HA 4.846 4.846 4.020 0.826 RESID 73 (K): C 171.875 171.875 175.562 -3.687 RESID 73 (K): CA 60.911 60.911 57.549 3.362 RESID 73 (K): CB 29.155 29.155 31.699 -2.544 RESID 74 (V): N 121.871 121.871 117.495 4.376 RESID 74 (V): HA 4.116 4.116 3.872 0.244 RESID 74 (V): C 173.612 173.612 176.234 -2.622 RESID 74 (V): CA 57.425 57.425 63.517 -6.092 RESID 74 (V): CB 31.844 31.844 29.928 1.916 RESID 75 (S): N 116.891 116.891 115.279 1.612 RESID 75 (S): HA 3.849 3.849 4.220 -0.371 RESID 75 (S): C 176.270 176.270 175.526 0.744 RESID 75 (S): CA 64.966 64.966 60.570 4.396 RESID 75 (S): CB 64.269 64.269 63.283 0.986 RESID 76 (E): N 121.522 121.522 120.903 0.619 RESID 76 (E): HA 4.062 4.062 4.143 -0.081 RESID 76 (E): C 173.825 173.825 177.280 -3.455 RESID 76 (E): CA 57.590 57.590 59.019 -1.429 RESID 76 (E): CB 29.706 29.706 29.698 0.007 RESID 77 (E): N 119.811 119.811 115.384 4.427 RESID 77 (E): HA 4.086 4.086 4.505 -0.419 RESID 77 (E): C 174.508 174.508 175.756 -1.248 RESID 77 (E): CA 57.490 57.490 55.299 2.191 RESID 77 (E): CB 29.340 29.340 30.964 -1.624 RESID 78 (A): N 124.707 124.707 121.822 2.885 RESID 78 (A): HA 4.179 4.179 4.013 0.166 RESID 78 (A): C 173.519 173.519 175.804 -2.285 RESID 78 (A): CA 52.664 52.664 52.597 0.067 RESID 78 (A): CB 18.387 18.387 18.397 -0.010 RESID 79 (L): N 119.934 119.934 120.732 -0.798 RESID 79 (L): HA 4.211 4.211 4.541 -0.330 RESID 79 (L): C 173.511 173.511 176.541 -3.030 RESID 79 (L): CA 55.181 55.181 54.960 0.221 RESID 79 (L): CB 42.680 42.680 41.663 1.017 RESID 80 (M): N 118.653 118.653 119.923 -1.270 RESID 80 (M): HA 4.311 4.311 4.620 -0.309 RESID 80 (M): C 175.210 175.210 176.089 -0.879 RESID 80 (M): CA 56.107 56.107 55.729 0.378 RESID 80 (M): CB 31.836 31.836 33.340 -1.504 RESID 81 (Q): N 117.358 117.358 115.587 1.771 RESID 81 (Q): HA 4.303 4.303 4.374 -0.071 RESID 81 (Q): C 177.007 177.007 175.125 1.882 RESID 81 (Q): CA 54.761 54.761 55.901 -1.141 RESID 81 (Q): CB 30.584 30.584 28.829 1.755 RESID 82 (M): N 120.142 120.142 119.879 0.263 RESID 82 (M): HA 3.803 3.803 4.947 -1.144 RESID 82 (M): C 177.441 177.441 174.320 3.121 RESID 82 (M): CA 53.413 53.413 53.163 0.250 RESID 82 (M): CB 31.544 31.544 32.102 -0.558 RESID 83 (P): HA 4.086 4.086 4.281 -0.195 RESID 83 (P): C 175.006 175.006 176.244 -1.238 RESID 83 (P): CA 62.961 62.961 62.808 0.153 RESID 83 (P): CB 31.267 31.267 31.987 -0.720 RESID 84 (I): N 112.416 112.416 120.932 -8.516 RESID 84 (I): HA 4.314 4.314 4.125 0.189 RESID 84 (I): C 174.211 174.211 174.474 -0.263 RESID 84 (I): CA 60.607 60.607 60.444 0.162 RESID 84 (I): CB 39.018 39.018 38.890 0.128 RESID 85 (G): N 105.966 105.966 106.202 -0.236 RESID 85 (G): C 181.257 181.257 172.046 9.211 RESID 85 (G): CA 45.769 45.769 44.909 0.860 RESID 86 (I): N 120.888 120.888 124.413 -3.525 RESID 86 (I): HA 5.295 5.295 5.126 0.169 RESID 86 (I): C 178.698 178.698 174.148 4.550 RESID 86 (I): CA 59.512 59.512 60.306 -0.794 RESID 86 (I): CB 42.768 42.768 41.936 0.832 RESID 87 (L): N 121.854 121.854 127.363 -5.509 RESID 87 (L): HA 5.040 5.040 4.862 0.178 RESID 87 (L): C 176.472 176.472 174.310 2.162 RESID 87 (L): CA 53.779 53.779 54.261 -0.482 RESID 87 (L): CB 46.838 46.838 46.023 0.815 RESID 88 (L): N 123.466 123.466 125.249 -1.783 RESID 88 (L): HA 5.022 5.022 4.792 0.230 RESID 88 (L): C 175.197 175.197 175.416 -0.219 RESID 88 (L): CA 54.418 54.418 54.132 0.286 RESID 88 (L): CB 43.450 43.450 45.489 -2.039 RESID 89 (L): N 122.383 122.383 119.134 3.249 RESID 89 (L): HA 5.258 5.258 5.129 0.129 RESID 89 (L): C 174.441 174.441 174.955 -0.514 RESID 89 (L): CA 53.112 53.112 53.039 0.073 RESID 89 (L): CB 45.278 45.278 44.467 0.811 RESID 90 (D): N 121.697 121.697 118.830 2.867 RESID 90 (D): HA 4.740 4.740 4.837 -0.097 RESID 90 (D): C 173.231 173.231 176.243 -3.012 RESID 90 (D): CA 52.036 52.036 54.190 -2.154 RESID 90 (D): CB 41.163 41.163 42.314 -1.151 RESID 91 (E): N 115.424 115.424 117.124 -1.700 RESID 91 (E): HA 3.876 3.876 4.238 -0.362 RESID 91 (E): C 174.565 174.565 176.876 -2.311 RESID 91 (E): CA 58.858 58.858 57.102 1.756 RESID 91 (E): CB 29.024 29.024 29.903 -0.879 RESID 92 (E): N 120.150 120.150 118.793 1.357 RESID 92 (E): HA 4.333 4.333 4.256 0.077 RESID 92 (E): C 176.392 176.392 175.478 0.914 RESID 92 (E): CA 55.129 55.129 57.303 -2.174 RESID 92 (E): CB 29.653 29.653 31.488 -1.835 RESID 93 (D): N 114.465 114.465 111.770 2.695 RESID 93 (D): HA 4.083 4.083 4.517 -0.434 RESID 93 (D): C 177.018 177.018 173.806 3.212 RESID 93 (D): CA 56.264 56.264 54.495 1.769 RESID 93 (D): CB 38.709 38.709 39.567 -0.858 RESID 94 (K): N 117.646 117.646 119.197 -1.551 RESID 94 (K): HA 4.355 4.355 4.656 -0.301 RESID 94 (K): C 174.567 174.567 175.606 -1.039 RESID 94 (K): CA 54.374 54.374 54.501 -0.126 RESID 94 (K): CB 32.779 32.779 33.162 -0.383 RESID 95 (I): N 120.647 120.647 126.196 -5.549 RESID 95 (I): HA 4.101 4.101 3.878 0.223 RESID 95 (I): C 174.382 174.382 174.933 -0.551 RESID 95 (I): CA 62.804 62.804 62.854 -0.050 RESID 95 (I): CB 37.148 37.148 38.129 -0.981 RESID 96 (E): N 130.214 130.214 127.020 3.194 RESID 96 (E): HA 3.944 3.944 4.481 -0.537 RESID 96 (E): C 175.325 175.325 175.830 -0.505 RESID 96 (E): CA 56.881 56.881 57.298 -0.417 RESID 96 (E): CB 32.094 32.094 32.475 -0.381 RESID 97 (W): N 114.839 114.839 120.968 -6.129 RESID 97 (W): HA 4.063 4.063 4.884 -0.821 RESID 97 (W): C 177.954 177.954 174.038 3.916 RESID 97 (W): CA 61.057 61.057 56.858 4.199 RESID 97 (W): CB 33.054 33.054 32.443 0.611 RESID 98 (S): N 118.307 118.307 118.330 -0.023 RESID 98 (S): HA 4.277 4.277 4.501 -0.224 RESID 98 (S): C 181.510 181.510 172.248 9.262 RESID 98 (S): CA 56.580 56.580 56.672 -0.092 RESID 98 (S): CB 67.541 67.541 66.966 0.575 RESID 99 (N): N 114.631 114.631 121.169 -6.538 RESID 99 (N): HA 4.092 4.092 4.174 -0.082 RESID 99 (N): C 174.491 174.491 175.978 -1.487 RESID 99 (N): CA 52.333 52.333 52.371 -0.038 RESID 99 (N): CB 37.774 37.774 38.298 -0.524 RESID 100 (R): N 126.843 126.843 126.582 0.261 RESID 100 (R): HA 3.827 3.827 3.716 0.111 RESID 100 (R): C 171.987 171.987 178.089 -6.102 RESID 100 (R): CA 59.612 59.612 59.249 0.363 RESID 100 (R): CB 29.643 29.643 29.785 -0.142 RESID 101 (F): N 119.149 119.149 116.452 2.697 RESID 101 (F): HA 4.165 4.165 4.147 0.018 RESID 101 (F): C 174.313 174.313 178.130 -3.817 RESID 101 (F): CA 60.946 60.946 60.191 0.754 RESID 101 (F): CB 39.032 39.032 37.322 1.710 RESID 102 (L): N 116.777 116.777 120.625 -3.848 RESID 102 (L): HA 3.647 3.647 4.154 -0.507 RESID 102 (L): C 173.008 173.008 178.027 -5.019 RESID 102 (L): CA 56.602 56.602 57.939 -1.337 RESID 102 (L): CB 41.844 41.844 41.600 0.244 RESID 103 (A): N 119.639 119.639 120.405 -0.766 RESID 103 (A): HA 3.541 3.541 3.988 -0.447 RESID 103 (A): C 171.963 171.963 180.061 -8.098 RESID 103 (A): CA 55.637 55.637 54.710 0.927 RESID 103 (A): CB 16.523 16.523 18.244 -1.721 RESID 104 (A): N 119.079 119.079 122.447 -3.368 RESID 104 (A): HA 3.985 3.985 4.066 -0.081 RESID 104 (A): C 169.499 169.499 179.657 -10.158 RESID 104 (A): CA 54.749 54.749 54.896 -0.147 RESID 104 (A): CB 17.144 17.144 18.582 -1.438 RESID 105 (C): N 118.504 118.504 114.932 3.572 RESID 105 (C): HA 3.701 3.701 4.310 -0.609 RESID 105 (C): C 176.022 176.022 175.074 0.948 RESID 105 (C): CA 62.790 62.790 62.062 0.729 RESID 105 (C): CB 25.900 25.900 27.044 -1.145 RESID 106 (F): N 116.125 116.125 119.205 -3.080 RESID 106 (F): HA 4.137 4.137 4.618 -0.481 RESID 106 (F): C 177.692 177.692 175.085 2.607 RESID 106 (F): CA 58.303 58.303 58.188 0.115 RESID 106 (F): CB 39.094 39.094 40.792 -1.698 RESID 107 (K): N 115.617 115.617 118.727 -3.110 RESID 107 (K): HA 3.722 3.722 4.001 -0.279 RESID 107 (K): C 176.265 176.265 175.473 0.792 RESID 107 (K): CA 57.188 57.188 57.188 -0.000 RESID 107 (K): CB 29.027 29.027 29.788 -0.761 RESID 108 (E): N 116.373 116.373 119.071 -2.698 RESID 108 (E): HA 4.519 4.519 4.675 -0.156 RESID 108 (E): C 175.306 175.306 176.318 -1.012 RESID 108 (E): CA 53.729 53.729 54.555 -0.826 RESID 108 (E): CB 32.455 32.455 31.562 0.893 RESID 109 (Q): N 119.090 119.090 118.378 0.712 RESID 109 (Q): HA 3.975 3.975 4.539 -0.564 RESID 109 (Q): C 175.008 175.008 176.391 -1.383 RESID 109 (Q): CA 57.342 57.342 55.974 1.369 RESID 109 (Q): CB 29.025 29.025 30.426 -1.401 RESID 110 (T): N 110.698 110.698 112.663 -1.965 RESID 110 (T): HA 4.125 4.125 4.554 -0.429 RESID 110 (T): C 179.886 179.886 173.113 6.773 RESID 110 (T): CA 59.540 59.540 61.965 -2.425 RESID 110 (T): CB 69.412 69.412 70.840 -1.428 RESID 111 (L): N 123.034 123.034 125.160 -2.126 RESID 111 (L): HA 4.104 4.104 4.760 -0.656 RESID 111 (L): C 175.551 175.551 176.180 -0.629 RESID 111 (L): CA 53.274 53.274 55.152 -1.878 RESID 111 (L): CB 42.747 42.747 42.580 0.167 RESID 112 (I): N 118.846 118.846 115.348 3.498 RESID 112 (I): HA 4.124 4.124 4.117 0.007 RESID 112 (I): C 174.318 174.318 176.182 -1.864 RESID 112 (I): CA 64.017 64.017 62.020 1.996 RESID 112 (I): CB 36.839 36.839 37.401 -0.562 RESID 113 (G): N 113.909 113.909 114.329 -0.420 RESID 113 (G): C 177.127 177.127 174.604 2.523 RESID 113 (G): CA 44.587 44.587 45.378 -0.791 RESID 114 (R): N 118.621 118.621 120.468 -1.847 RESID 114 (R): HA 4.262 4.262 4.424 -0.162 RESID 114 (R): C 175.263 175.263 175.157 0.106 RESID 114 (R): CA 54.219 54.219 54.994 -0.775 RESID 114 (R): CB 29.346 29.346 30.692 -1.346 RESID 115 (S): N 116.557 116.557 111.877 4.680 RESID 115 (S): HA 4.571 4.571 4.250 0.321 RESID 115 (S): C 175.578 175.578 174.223 1.355 RESID 115 (S): CA 57.347 57.347 60.256 -2.909 RESID 115 (S): CB 64.319 64.319 62.726 1.593 RESID 116 (L): N 124.170 124.170 122.092 2.078 RESID 116 (L): HA 3.764 3.764 4.533 -0.769 RESID 116 (L): C 173.402 173.402 178.252 -4.850 RESID 116 (L): CA 58.279 58.279 56.471 1.808 RESID 116 (L): CB 41.518 41.518 42.838 -1.320 RESID 117 (A): N 117.646 117.646 122.420 -4.774 RESID 117 (A): HA 3.943 3.943 4.265 -0.322 RESID 117 (A): C 173.010 173.010 179.203 -6.193 RESID 117 (A): CA 54.529 54.529 54.599 -0.070 RESID 117 (A): CB 17.776 17.776 18.487 -0.711 RESID 118 (E): N 114.327 114.327 118.164 -3.837 RESID 118 (E): HA 3.914 3.914 4.065 -0.151 RESID 118 (E): C 174.071 174.071 178.536 -4.465 RESID 118 (E): CA 57.642 57.642 58.537 -0.895 RESID 118 (E): CB 29.664 29.664 29.468 0.196 RESID 119 (L): N 118.941 118.941 118.674 0.267 RESID 119 (L): HA 4.031 4.031 4.188 -0.157 RESID 119 (L): C 173.633 173.633 177.629 -3.996 RESID 119 (L): CA 56.088 56.088 56.716 -0.628 RESID 119 (L): CB 42.156 42.156 42.849 -0.693 RESID 120 (S): N 111.498 111.498 111.131 0.367 RESID 120 (S): HA 4.468 4.468 4.702 -0.234 RESID 120 (S): C 178.141 178.141 173.943 4.198 RESID 120 (S): CA 57.183 57.183 57.142 0.041 RESID 120 (S): CB 62.333 62.333 65.572 -3.239 RESID 121 (E): N 131.328 131.328 124.816 6.512 RESID 121 (E): HA 4.191 4.191 4.364 -0.173 RESID 121 (E): C 174.777 174.777 176.336 -1.559 RESID 121 (E): CA 61.315 61.315 60.478 0.837 RESID 121 (E): CB 26.213 26.213 28.134 -1.921 RESID 122 (P): HA 4.265 4.265 4.228 0.037 RESID 122 (P): C 170.954 170.954 178.406 -7.452 RESID 122 (P): CA 65.955 65.955 65.811 0.144 RESID 122 (P): CB 31.211 31.211 31.210 0.001 RESID 123 (L): N 119.401 119.401 114.175 5.226 RESID 123 (L): HA 4.101 4.101 4.646 -0.545 RESID 123 (L): C 173.554 173.554 178.073 -4.519 RESID 123 (L): CA 57.523 57.523 55.472 2.050 RESID 123 (L): CB 41.526 41.526 40.062 1.464 RESID 124 (A): N 121.144 121.144 123.403 -2.259 RESID 124 (A): HA 3.842 3.842 4.023 -0.181 RESID 124 (A): C 171.575 171.575 179.265 -7.690 RESID 124 (A): CA 55.164 55.164 55.009 0.155 RESID 124 (A): CB 17.152 17.152 17.892 -0.740 RESID 125 (A): N 120.159 120.159 120.455 -0.296 RESID 125 (A): HA 4.027 4.027 4.154 -0.127 RESID 125 (A): C 171.323 171.323 179.338 -8.015 RESID 125 (A): CA 55.027 55.027 54.359 0.668 RESID 125 (A): CB 17.780 17.780 18.400 -0.620 RESID 126 (F): N 120.312 120.312 120.115 0.197 RESID 126 (F): HA 4.350 4.350 4.206 0.144 RESID 126 (F): C 172.340 172.340 176.780 -4.440 RESID 126 (F): CA 59.688 59.688 60.465 -0.777 RESID 126 (F): CB 38.529 38.529 39.607 -1.078 RESID 127 (V): N 121.151 121.151 115.133 6.018 RESID 127 (V): HA 3.857 3.857 3.376 0.481 RESID 127 (V): C 173.636 173.636 176.613 -2.977 RESID 127 (V): CA 67.314 67.314 64.620 2.694 RESID 127 (V): CB 31.524 31.524 31.349 0.175 RESID 128 (K): N 117.805 117.805 116.514 1.291 RESID 128 (K): HA 4.003 4.003 4.294 -0.291 RESID 128 (K): C 173.013 173.013 176.537 -3.524 RESID 128 (K): CA 58.747 58.747 56.130 2.617 RESID 128 (K): CB 32.781 32.781 31.938 0.843 RESID 129 (K): N 114.806 114.806 117.289 -2.483 RESID 129 (K): HA 4.409 4.409 4.444 -0.035 RESID 129 (K): C 173.960 173.960 176.856 -2.896 RESID 129 (K): CA 55.931 55.931 55.368 0.563 RESID 129 (K): CB 33.711 33.711 34.739 -1.028 RESID 130 (G): N 108.257 108.257 108.496 -0.239 RESID 130 (G): C 177.883 177.883 174.828 3.055 RESID 130 (G): CA 45.951 45.951 46.059 -0.107 RESID 131 (K): N 118.403 118.403 119.716 -1.313 RESID 131 (K): HA 4.346 4.346 4.602 -0.256 RESID 131 (K): C 174.687 174.687 175.867 -1.180 RESID 131 (K): CA 55.933 55.933 55.716 0.217 RESID 131 (K): CB 33.088 33.088 31.783 1.305 RESID 132 (T): N 109.896 109.896 113.211 -3.315 RESID 132 (T): HA 4.775 4.775 4.483 0.292 RESID 132 (T): C 177.198 177.198 172.917 4.281 RESID 132 (T): CA 59.700 59.700 61.136 -1.436 RESID 132 (T): CB 70.737 70.737 69.603 1.134 RESID 133 (D): N 118.747 118.747 119.619 -0.872 RESID 133 (D): HA 4.581 4.581 5.159 -0.578 RESID 133 (D): C 176.721 176.721 175.042 1.679 RESID 133 (D): CA 54.534 54.534 54.615 -0.081 RESID 133 (D): CB 41.242 41.242 42.915 -1.673 RESID 134 (E): N 117.141 117.141 117.813 -0.672 RESID 134 (E): HA 5.786 5.786 5.024 0.762 RESID 134 (E): C 176.579 176.579 174.785 1.794 RESID 134 (E): CA 54.056 54.056 54.616 -0.560 RESID 134 (E): CB 33.717 33.717 33.499 0.218 RESID 135 (E): N 123.978 123.978 119.353 4.625 RESID 135 (E): HA 4.278 4.278 4.651 -0.373 RESID 135 (E): C 177.954 177.954 174.317 3.637 RESID 135 (E): CA 54.672 54.672 55.453 -0.781 RESID 135 (E): CB 32.437 32.437 33.899 -1.462 RESID 136 (I): N 123.400 123.400 121.811 1.589 RESID 136 (I): HA 4.845 4.845 5.216 -0.371 RESID 136 (I): C 175.277 175.277 175.618 -0.341 RESID 136 (I): CA 59.666 59.666 59.436 0.230 RESID 136 (I): CB 37.779 37.779 37.889 -0.110 RESID 137 (I): N 124.147 124.147 124.931 -0.784 RESID 137 (I): HA 4.459 4.459 4.587 -0.128 RESID 137 (I): C 178.213 178.213 174.733 3.480 RESID 137 (I): CA 58.419 58.419 59.503 -1.084 RESID 137 (I): CB 41.482 41.482 39.193 2.289 RESID 138 (E): N 123.131 123.131 120.919 2.212 RESID 138 (E): HA 4.842 4.842 5.105 -0.263 RESID 138 (E): C 175.886 175.886 174.857 1.029 RESID 138 (E): CA 54.813 54.813 55.286 -0.473 RESID 138 (E): CB 30.593 30.593 32.533 -1.940 RESID 139 (L): N 127.065 127.065 126.296 0.769 RESID 139 (L): HA 4.475 4.475 4.632 -0.157 RESID 139 (L): C 175.572 175.572 175.743 -0.171 RESID 139 (L): CA 53.436 53.436 54.561 -1.125 RESID 139 (L): CB 44.018 44.018 45.681 -1.663 RESID 140 (N): N 124.873 124.873 121.021 3.852 RESID 140 (N): HA 4.211 4.211 4.283 -0.072 RESID 140 (N): C 176.196 176.196 174.835 1.361 RESID 140 (N): CA 53.930 53.930 54.084 -0.154 RESID 140 (N): CB 37.465 37.465 37.843 -0.378 RESID 141 (G): N 103.812 103.812 101.345 2.467 RESID 141 (G): C 177.768 177.768 173.944 3.824 RESID 141 (G): CA 45.150 45.150 45.042 0.108 RESID 142 (K): N 121.425 121.425 120.224 1.201 RESID 142 (K): HA 4.530 4.530 4.669 -0.139 RESID 142 (K): C 176.264 176.264 175.630 0.634 RESID 142 (K): CA 54.161 54.161 54.072 0.089 RESID 142 (K): CB 34.334 34.334 34.319 0.015 RESID 143 (Q): N 122.931 122.931 119.938 2.993 RESID 143 (Q): HA 4.591 4.591 4.776 -0.185 RESID 143 (Q): C 176.634 176.634 175.441 1.193 RESID 143 (Q): CA 55.477 55.477 54.983 0.494 RESID 143 (Q): CB 29.327 29.327 29.449 -0.122 RESID 144 (L): N 123.047 123.047 125.060 -2.013 RESID 144 (L): HA 5.070 5.070 4.903 0.167 RESID 144 (L): C 176.567 176.567 174.842 1.725 RESID 144 (L): CA 53.111 53.111 53.691 -0.581 RESID 144 (L): CB 45.299 45.299 44.296 1.003 RESID 145 (K): N 122.967 122.967 127.802 -4.835 RESID 145 (K): HA 4.711 4.711 4.996 -0.285 RESID 145 (K): C 176.739 176.739 175.363 1.376 RESID 145 (K): CA 55.061 55.061 54.952 0.109 RESID 145 (K): CB 33.769 33.769 34.175 -0.406 RESID 146 (V): N 127.949 127.949 121.098 6.851 RESID 146 (V): HA 4.935 4.935 5.282 -0.347 RESID 146 (V): C 176.764 176.764 174.184 2.580 RESID 146 (V): CA 59.242 59.242 59.891 -0.649 RESID 146 (V): CB 33.412 33.412 34.464 -1.052 RESID 147 (I): N 124.038 124.038 123.676 0.362 RESID 147 (I): HA 5.145 5.145 5.099 0.046 RESID 147 (I): C 175.859 175.859 174.357 1.502 RESID 147 (I): CA 59.507 59.507 60.228 -0.721 RESID 147 (I): CB 40.885 40.885 41.539 -0.654 RESID 148 (V): N 124.782 124.782 121.934 2.848 RESID 148 (V): HA 4.847 4.847 4.567 0.280 RESID 148 (V): C 178.007 178.007 173.951 4.056 RESID 148 (V): CA 58.433 58.433 59.352 -0.919 RESID 148 (V): CB 34.657 34.657 34.870 -0.213 RESID 149 (H): N 126.936 126.936 121.550 5.386 RESID 149 (H): HA 4.544 4.544 4.912 -0.368 RESID 149 (H): C 175.703 175.703 176.595 -0.892 RESID 149 (H): CA 54.595 54.595 54.717 -0.122 RESID 149 (H): CB 30.270 30.270 30.939 -0.669 RESID 150 (R): N 120.892 120.892 120.180 0.712 RESID 150 (R): HA 4.284 4.284 4.174 0.110 RESID 150 (R): C 174.935 174.935 178.309 -3.374 RESID 150 (R): CA 55.626 55.626 57.678 -2.052 RESID 150 (R): CB 30.270 30.270 29.905 0.364 RESID 151 (H): N 120.898 120.898 120.459 0.439 RESID 151 (H): HA 4.156 4.156 4.445 -0.289 RESID 151 (H): C 173.887 173.887 174.365 -0.478 RESID 151 (H): CA 60.434 60.434 55.770 4.664 RESID 151 (H): CB 37.774 37.774 27.690 10.084 RESID 152 (E): N 117.568 117.568 116.887 0.681 RESID 152 (E): HA 3.729 3.729 3.741 -0.012 RESID 152 (E): C 174.812 174.812 177.439 -2.627 RESID 152 (E): CA 58.915 58.915 57.582 1.333 RESID 152 (E): CB 28.352 28.352 28.487 -0.135 RESID 153 (R): N 115.866 115.866 118.083 -2.217 RESID 153 (R): HA 4.217 4.217 4.140 0.077 RESID 153 (R): C 177.120 177.120 176.395 0.725 RESID 153 (R): CA 57.048 57.048 58.069 -1.020 RESID 153 (R): CB 29.518 29.518 30.328 -0.810 RESID 154 (L): N 117.943 117.943 117.453 0.490 RESID 154 (L): HA 3.546 3.546 4.268 -0.722 RESID 154 (L): C 178.007 178.007 175.734 2.273 RESID 154 (L): CA 56.701 56.701 53.552 3.149 RESID 154 (L): CB 47.152 47.152 41.488 5.664 RESID 155 (L): N 118.156 118.156 120.596 -2.440 RESID 155 (L): HA 5.133 5.133 4.039 1.094 RESID 155 (L): C 177.004 177.004 175.275 1.729 RESID 155 (L): CA 53.869 53.869 54.743 -0.874 RESID 155 (L): CB 46.823 46.823 41.801 5.022 RESID 156 (Y): N 123.796 123.796 118.495 5.301 RESID 156 (Y): HA 5.161 5.161 4.835 0.326 RESID 156 (Y): C 176.637 176.637 173.089 3.548 RESID 156 (Y): CA 54.636 54.636 53.882 0.754 RESID 156 (Y): CB 45.501 45.501 40.218 5.283 RESID 157 (F): N 119.284 119.284 116.309 2.975 RESID 157 (F): HA 5.414 5.414 5.294 0.120 RESID 157 (F): C 176.637 176.637 174.516 2.121 RESID 157 (F): CA 55.599 55.599 55.239 0.360 RESID 157 (F): CB 42.288 42.288 41.389 0.899 RESID 158 (F): N 120.293 120.293 119.683 0.610 RESID 158 (F): HA 4.816 4.816 5.809 -0.993 RESID 158 (F): C 176.520 176.520 174.908 1.612 RESID 158 (F): CA 56.546 56.546 54.053 2.493 RESID 158 (F): CB 42.288 42.288 43.006 -0.718 RESID 159 (D): N 121.388 121.388 120.705 0.683 RESID 159 (D): HA 4.823 4.823 5.426 -0.603 RESID 159 (D): C 174.629 174.629 175.890 -1.261 RESID 159 (D): CA 54.865 54.865 53.151 1.714 RESID 159 (D): CB 41.212 41.212 44.144 -2.932 RESID 160 (V): N 120.402 120.402 123.600 -3.198 RESID 160 (V): HA 4.180 4.180 4.495 -0.315 RESID 160 (V): C 175.962 175.962 175.766 0.196 RESID 160 (V): CA 62.061 62.061 60.417 1.644 RESID 160 (V): CB 32.154 32.154 31.493 0.661 N HA C CA CB H RESID 51 (S): ----- -0.328 0.664 ----- 1.769 ----- RESID 52 (H): -3.180 -0.041 -0.266 -1.919 -1.854 ----- RESID 53 (M): -2.901 0.130 -1.674 -3.167 -0.966 ----- RESID 54 (R): 7.435 0.123 -1.399 1.147 0.321 ----- RESID 55 (S): 1.173 0.222 -0.112 -1.098 -0.582 ----- RESID 56 (L): 2.525 -0.474 0.096 0.750 -1.510 ----- RESID 57 (H): 3.774 0.175 -3.903 -1.635 11.928 ----- RESID 58 (K): -0.045 0.569 -4.218 0.555 6.516 ----- RESID 59 (E): 3.040 -0.174 -5.850 -0.979 2.729 ----- RESID 60 (L): -1.152 -0.526 -5.530 -0.026 0.303 ----- RESID 61 (Q): 1.277 -0.012 -5.912 0.833 0.097 ----- RESID 62 (Q): 1.166 -0.270 -4.049 0.415 -0.787 ----- RESID 63 (Y): 0.372 -0.472 -5.102 0.104 -0.925 ----- RESID 64 (I): -2.027 -0.456 -1.702 0.427 1.440 ----- RESID 65 (S): 1.392 -0.038 -2.510 -1.619 3.979 ----- RESID 66 (N): -1.320 -0.456 -1.406 4.891 0.101 ----- RESID 67 (L): 3.472 -0.822 -2.325 2.575 -0.584 ----- RESID 68 (S): 4.056 -0.694 -3.211 1.310 1.014 ----- RESID 69 (Y): -9.007 -0.335 -4.011 0.593 -1.124 ----- RESID 70 (R): 0.835 -0.322 -2.072 6.637 0.909 ----- RESID 71 (V): 4.770 0.123 -0.041 -3.158 2.173 ----- RESID 72 (K): -3.684 -0.154 -2.065 -0.185 -0.878 ----- RESID 73 (K): 3.252 0.826 -3.687 3.362 -2.544 ----- RESID 74 (V): 4.376 0.244 -2.622 -6.092 1.916 ----- RESID 75 (S): 1.612 -0.371 0.744 4.396 0.986 ----- RESID 76 (E): 0.619 -0.081 -3.455 -1.429 0.007 ----- RESID 77 (E): 4.427 -0.419 -1.248 2.191 -1.624 ----- RESID 78 (A): 2.885 0.166 -2.285 0.067 -0.010 ----- RESID 79 (L): -0.798 -0.330 -3.030 0.221 1.017 ----- RESID 80 (M): -1.270 -0.309 -0.879 0.378 -1.504 ----- RESID 81 (Q): 1.771 -0.071 1.882 -1.141 1.755 ----- RESID 82 (M): 0.263 -1.144 3.121 0.250 -0.558 ----- RESID 83 (P): ----- -0.195 -1.238 0.153 -0.720 ----- RESID 84 (I): -8.516 0.189 -0.263 0.162 0.128 ----- RESID 85 (G): -0.236 ----- 9.211 0.860 ----- ----- RESID 86 (I): -3.525 0.169 4.550 -0.794 0.832 ----- RESID 87 (L): -5.509 0.178 2.162 -0.482 0.815 ----- RESID 88 (L): -1.783 0.230 -0.219 0.286 -2.039 ----- RESID 89 (L): 3.249 0.129 -0.514 0.073 0.811 ----- RESID 90 (D): 2.867 -0.097 -3.012 -2.154 -1.151 ----- RESID 91 (E): -1.700 -0.362 -2.311 1.756 -0.879 ----- RESID 92 (E): 1.357 0.077 0.914 -2.174 -1.835 ----- RESID 93 (D): 2.695 -0.434 3.212 1.769 -0.858 ----- RESID 94 (K): -1.551 -0.301 -1.039 -0.126 -0.383 ----- RESID 95 (I): -5.549 0.223 -0.551 -0.050 -0.981 ----- RESID 96 (E): 3.194 -0.537 -0.505 -0.417 -0.381 ----- RESID 97 (W): -6.129 -0.821 3.916 4.199 0.611 ----- RESID 98 (S): -0.023 -0.224 9.262 -0.092 0.575 ----- RESID 99 (N): -6.538 -0.082 -1.487 -0.038 -0.524 ----- RESID 100 (R): 0.261 0.111 -6.102 0.363 -0.142 ----- RESID 101 (F): 2.697 0.018 -3.817 0.754 1.710 ----- RESID 102 (L): -3.848 -0.507 -5.019 -1.337 0.244 ----- RESID 103 (A): -0.766 -0.447 -8.098 0.927 -1.721 ----- RESID 104 (A): -3.368 -0.081 -10.158 -0.147 -1.438 ----- RESID 105 (C): 3.572 -0.609 0.948 0.729 -1.145 ----- RESID 106 (F): -3.080 -0.481 2.607 0.115 -1.698 ----- RESID 107 (K): -3.110 -0.279 0.792 -0.000 -0.761 ----- RESID 108 (E): -2.698 -0.156 -1.012 -0.826 0.893 ----- RESID 109 (Q): 0.712 -0.564 -1.383 1.369 -1.401 ----- RESID 110 (T): -1.965 -0.429 6.773 -2.425 -1.428 ----- RESID 111 (L): -2.126 -0.656 -0.629 -1.878 0.167 ----- RESID 112 (I): 3.498 0.007 -1.864 1.996 -0.562 ----- RESID 113 (G): -0.420 ----- 2.523 -0.791 ----- ----- RESID 114 (R): -1.847 -0.162 0.106 -0.775 -1.346 ----- RESID 115 (S): 4.680 0.321 1.355 -2.909 1.593 ----- RESID 116 (L): 2.078 -0.769 -4.850 1.808 -1.320 ----- RESID 117 (A): -4.774 -0.322 -6.193 -0.070 -0.711 ----- RESID 118 (E): -3.837 -0.151 -4.465 -0.895 0.196 ----- RESID 119 (L): 0.267 -0.157 -3.996 -0.628 -0.693 ----- RESID 120 (S): 0.367 -0.234 4.198 0.041 -3.239 ----- RESID 121 (E): 6.512 -0.173 -1.559 0.837 -1.921 ----- RESID 122 (P): ----- 0.037 -7.452 0.144 0.001 ----- RESID 123 (L): 5.226 -0.545 -4.519 2.050 1.464 ----- RESID 124 (A): -2.259 -0.181 -7.690 0.155 -0.740 ----- RESID 125 (A): -0.296 -0.127 -8.015 0.668 -0.620 ----- RESID 126 (F): 0.197 0.144 -4.440 -0.777 -1.078 ----- RESID 127 (V): 6.018 0.481 -2.977 2.694 0.175 ----- RESID 128 (K): 1.291 -0.291 -3.524 2.617 0.843 ----- RESID 129 (K): -2.483 -0.035 -2.896 0.563 -1.028 ----- RESID 130 (G): -0.239 ----- 3.055 -0.107 ----- ----- RESID 131 (K): -1.313 -0.256 -1.180 0.217 1.305 ----- RESID 132 (T): -3.315 0.292 4.281 -1.436 1.134 ----- RESID 133 (D): -0.872 -0.578 1.679 -0.081 -1.673 ----- RESID 134 (E): -0.672 0.762 1.794 -0.560 0.218 ----- RESID 135 (E): 4.625 -0.373 3.637 -0.781 -1.462 ----- RESID 136 (I): 1.589 -0.371 -0.341 0.230 -0.110 ----- RESID 137 (I): -0.784 -0.128 3.480 -1.084 2.289 ----- RESID 138 (E): 2.212 -0.263 1.029 -0.473 -1.940 ----- RESID 139 (L): 0.769 -0.157 -0.171 -1.125 -1.663 ----- RESID 140 (N): 3.852 -0.072 1.361 -0.154 -0.378 ----- RESID 141 (G): 2.467 ----- 3.824 0.108 ----- ----- RESID 142 (K): 1.201 -0.139 0.634 0.089 0.015 ----- RESID 143 (Q): 2.993 -0.185 1.193 0.494 -0.122 ----- RESID 144 (L): -2.013 0.167 1.725 -0.581 1.003 ----- RESID 145 (K): -4.835 -0.285 1.376 0.109 -0.406 ----- RESID 146 (V): 6.851 -0.347 2.580 -0.649 -1.052 ----- RESID 147 (I): 0.362 0.046 1.502 -0.721 -0.654 ----- RESID 148 (V): 2.848 0.280 4.056 -0.919 -0.213 ----- RESID 149 (H): 5.386 -0.368 -0.892 -0.122 -0.669 ----- RESID 150 (R): 0.712 0.110 -3.374 -2.052 0.364 ----- RESID 151 (H): 0.439 -0.289 -0.478 4.664 10.084 ----- RESID 152 (E): 0.681 -0.012 -2.627 1.333 -0.135 ----- RESID 153 (R): -2.217 0.077 0.725 -1.020 -0.810 ----- RESID 154 (L): 0.490 -0.722 2.273 3.149 5.664 ----- RESID 155 (L): -2.440 1.094 1.729 -0.874 5.022 ----- RESID 156 (Y): 5.301 0.326 3.548 0.754 5.283 ----- RESID 157 (F): 2.975 0.120 2.121 0.360 0.899 ----- RESID 158 (F): 0.610 -0.993 1.612 2.493 -0.718 ----- RESID 159 (D): 0.683 -0.603 -1.261 1.714 -2.932 ----- RESID 160 (V): -3.198 -0.315 0.196 1.644 0.661 ----- DATA CS_STAT_INFO N RMS: 3.251 ppm Count: 107 Average Difference: -0.253 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 111 Average Difference: 0.157 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 3.540 ppm Count: 110 Average Difference: 0.802 +/- 3.464 ppm DATA CS_STAT_INFO CA RMS: 1.758 ppm Count: 110 Average Difference: -0.171 +/- 1.758 ppm DATA CS_STAT_INFO CB RMS: 2.242 ppm Count: 106 Average Difference: -0.197 +/- 2.244 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 50 (G): CA 43.203 43.203 44.752 -1.549 RESID 51 (S): HA 4.427 4.427 4.779 -0.352 RESID 51 (S): C 175.030 175.030 173.642 1.388 RESID 51 (S): CB 65.024 65.024 64.061 0.963 RESID 52 (H): N 125.056 125.056 128.394 -3.338 RESID 52 (H): HA 4.305 4.305 4.693 -0.388 RESID 52 (H): C 176.938 176.938 176.753 0.185 RESID 52 (H): CA 57.753 57.753 57.620 0.133 RESID 52 (H): CB 28.572 28.572 30.642 -2.070 RESID 53 (M): N 116.484 116.484 121.159 -4.675 RESID 53 (M): HA 4.286 4.286 4.033 0.253 RESID 53 (M): C 174.822 174.822 177.259 -2.437 RESID 53 (M): CA 55.758 55.758 59.273 -3.515 RESID 53 (M): CB 31.840 31.840 32.797 -0.957 RESID 54 (R): N 121.322 121.322 115.142 6.180 RESID 54 (R): HA 4.234 4.234 4.095 0.139 RESID 54 (R): C 174.282 174.282 175.436 -1.154 RESID 54 (R): CA 57.079 57.079 55.953 1.126 RESID 54 (R): CB 30.277 30.277 29.994 0.283 RESID 55 (S): N 116.143 116.143 113.921 2.222 RESID 55 (S): HA 4.441 4.441 4.300 0.141 RESID 55 (S): C 174.716 174.716 175.335 -0.619 RESID 55 (S): CA 59.553 59.553 60.597 -1.044 RESID 55 (S): CB 62.792 62.792 63.823 -1.031 RESID 56 (L): N 121.161 121.161 118.825 2.336 RESID 56 (L): HA 3.960 3.960 4.461 -0.501 RESID 56 (L): C 177.095 177.095 177.268 -0.173 RESID 56 (L): CA 55.997 55.997 55.325 0.672 RESID 56 (L): CB 41.818 41.818 43.261 -1.444 RESID 57 (H): N 118.884 118.884 114.825 4.059 RESID 57 (H): HA 4.145 4.145 3.988 0.157 RESID 57 (H): C 172.709 172.709 176.281 -3.572 RESID 57 (H): CA 57.696 57.696 59.591 -1.895 RESID 57 (H): CB 39.435 39.435 27.399 12.036 RESID 58 (K): N 120.881 120.881 121.276 -0.395 RESID 58 (K): HA 4.378 4.378 3.813 0.565 RESID 58 (K): C 173.890 173.890 178.016 -4.126 RESID 58 (K): CA 60.623 60.623 59.837 0.786 RESID 58 (K): CB 39.035 39.035 32.581 6.454 RESID 59 (E): N 121.154 121.154 118.544 2.610 RESID 59 (E): HA 3.899 3.899 4.068 -0.169 RESID 59 (E): C 173.070 173.070 179.146 -6.076 RESID 59 (E): CA 58.790 58.790 59.358 -0.568 RESID 59 (E): CB 31.855 31.855 28.377 3.478 RESID 60 (L): N 118.394 118.394 119.901 -1.507 RESID 60 (L): HA 3.741 3.741 4.188 -0.447 RESID 60 (L): C 173.459 173.459 178.794 -5.335 RESID 60 (L): CA 57.566 57.566 57.410 0.157 RESID 60 (L): CB 41.827 41.827 41.301 0.526 RESID 61 (Q): N 117.901 117.901 118.011 -0.110 RESID 61 (Q): HA 3.980 3.980 4.050 -0.070 RESID 61 (Q): C 172.372 172.372 178.091 -5.719 RESID 61 (Q): CA 58.873 58.873 58.461 0.412 RESID 61 (Q): CB 28.095 28.095 28.516 -0.421 RESID 62 (Q): N 119.649 119.649 118.993 0.656 RESID 62 (Q): HA 3.931 3.931 4.302 -0.371 RESID 62 (Q): C 173.698 173.698 177.698 -4.000 RESID 62 (Q): CA 58.753 58.753 56.675 2.079 RESID 62 (Q): CB 28.087 28.087 28.767 -0.680 RESID 63 (Y): N 121.542 121.542 122.146 -0.604 RESID 63 (Y): HA 3.861 3.861 4.459 -0.598 RESID 63 (Y): C 173.015 173.015 176.934 -3.919 RESID 63 (Y): CA 61.045 61.045 60.872 0.173 RESID 63 (Y): CB 38.089 38.089 39.292 -1.203 RESID 64 (I): N 112.417 112.417 113.536 -1.119 RESID 64 (I): HA 3.726 3.726 4.166 -0.440 RESID 64 (I): C 173.624 173.624 175.261 -1.637 RESID 64 (I): CA 61.881 61.881 61.549 0.332 RESID 64 (I): CB 37.454 37.454 36.432 1.022 RESID 65 (S): N 119.775 119.775 115.806 3.969 RESID 65 (S): HA 4.355 4.355 4.457 -0.102 RESID 65 (S): C 172.984 172.984 175.292 -2.308 RESID 65 (S): CA 57.994 57.994 59.819 -1.825 RESID 65 (S): CB 68.024 68.024 63.626 4.399 RESID 66 (N): N 117.674 117.674 119.444 -1.770 RESID 66 (N): HA 4.046 4.046 4.560 -0.514 RESID 66 (N): C 174.252 174.252 174.949 -0.697 RESID 66 (N): CA 59.436 59.436 54.511 4.925 RESID 66 (N): CB 38.394 38.394 38.870 -0.476 RESID 67 (L): N 120.897 120.897 115.231 5.666 RESID 67 (L): HA 3.874 3.874 4.849 -0.975 RESID 67 (L): C 173.749 173.749 175.718 -1.969 RESID 67 (L): CA 55.994 55.994 52.931 3.062 RESID 67 (L): CB 42.326 42.326 44.850 -2.524 RESID 68 (S): N 120.200 120.200 115.471 4.729 RESID 68 (S): HA 3.821 3.821 4.600 -0.779 RESID 68 (S): C 172.589 172.589 174.646 -2.057 RESID 68 (S): CA 59.259 59.259 57.925 1.334 RESID 68 (S): CB 64.953 64.953 65.158 -0.205 RESID 69 (Y): N 117.648 117.648 124.863 -7.215 RESID 69 (Y): HA 3.996 3.996 4.537 -0.541 RESID 69 (Y): C 173.032 173.032 176.767 -3.735 RESID 69 (Y): CA 61.872 61.872 60.589 1.283 RESID 69 (Y): CB 37.464 37.464 38.860 -1.396 RESID 70 (R): N 117.406 117.406 116.971 0.435 RESID 70 (R): HA 3.840 3.840 4.165 -0.325 RESID 70 (R): C 174.164 174.164 176.733 -2.569 RESID 70 (R): CA 64.150 64.150 57.492 6.658 RESID 70 (R): CB 31.209 31.209 30.475 0.734 RESID 71 (V): N 116.493 116.493 111.713 4.780 RESID 71 (V): HA 4.030 4.030 3.781 0.249 RESID 71 (V): C 173.794 173.794 174.563 -0.769 RESID 71 (V): CA 59.833 59.833 63.596 -3.763 RESID 71 (V): CB 31.231 31.231 30.039 1.192 RESID 72 (K): N 119.695 119.695 122.347 -2.652 RESID 72 (K): HA 4.309 4.309 4.507 -0.198 RESID 72 (K): C 174.819 174.819 177.437 -2.618 RESID 72 (K): CA 55.259 55.259 55.367 -0.108 RESID 72 (K): CB 33.096 33.096 31.839 1.257 RESID 73 (K): N 123.424 123.424 122.168 1.256 RESID 73 (K): HA 4.846 4.846 4.162 0.684 RESID 73 (K): C 171.875 171.875 176.113 -4.238 RESID 73 (K): CA 60.911 60.911 57.541 3.370 RESID 73 (K): CB 29.155 29.155 31.747 -2.592 RESID 74 (V): N 121.871 121.871 117.768 4.103 RESID 74 (V): HA 4.116 4.116 3.953 0.163 RESID 74 (V): C 173.612 173.612 176.772 -3.160 RESID 74 (V): CA 57.425 57.425 63.423 -5.998 RESID 74 (V): CB 31.844 31.844 30.464 1.380 RESID 75 (S): N 116.891 116.891 116.009 0.882 RESID 75 (S): HA 3.849 3.849 4.287 -0.438 RESID 75 (S): C 176.270 176.270 175.526 0.744 RESID 75 (S): CA 64.966 64.966 60.874 4.092 RESID 75 (S): CB 64.269 64.269 63.035 1.234 RESID 76 (E): N 121.522 121.522 119.541 1.981 RESID 76 (E): HA 4.062 4.062 4.275 -0.213 RESID 76 (E): C 173.825 173.825 176.437 -2.612 RESID 76 (E): CA 57.590 57.590 58.558 -0.968 RESID 76 (E): CB 29.706 29.706 29.628 0.078 RESID 77 (E): N 119.811 119.811 118.200 1.611 RESID 77 (E): HA 4.086 4.086 4.356 -0.270 RESID 77 (E): C 174.508 174.508 176.134 -1.626 RESID 77 (E): CA 57.490 57.490 56.377 1.113 RESID 77 (E): CB 29.340 29.340 30.001 -0.661 RESID 78 (A): N 124.707 124.707 121.432 3.275 RESID 78 (A): HA 4.179 4.179 4.080 0.099 RESID 78 (A): C 173.519 173.519 176.816 -3.297 RESID 78 (A): CA 52.664 52.664 52.587 0.077 RESID 78 (A): CB 18.387 18.387 18.034 0.353 RESID 79 (L): N 119.934 119.934 124.787 -4.853 RESID 79 (L): HA 4.211 4.211 4.337 -0.126 RESID 79 (L): C 173.511 173.511 176.385 -2.874 RESID 79 (L): CA 55.181 55.181 54.784 0.397 RESID 79 (L): CB 42.680 42.680 40.645 2.035 RESID 80 (M): N 118.653 118.653 120.842 -2.189 RESID 80 (M): HA 4.311 4.311 4.662 -0.351 RESID 80 (M): C 175.210 175.210 175.456 -0.246 RESID 80 (M): CA 56.107 56.107 55.202 0.905 RESID 80 (M): CB 31.836 31.836 32.400 -0.564 RESID 81 (Q): N 117.358 117.358 115.290 2.068 RESID 81 (Q): HA 4.303 4.303 4.382 -0.079 RESID 81 (Q): C 177.007 177.007 175.488 1.519 RESID 81 (Q): CA 54.761 54.761 55.878 -1.117 RESID 81 (Q): CB 30.584 30.584 28.933 1.651 RESID 82 (M): N 120.142 120.142 119.163 0.979 RESID 82 (M): HA 3.803 3.803 4.950 -1.147 RESID 82 (M): C 177.441 177.441 174.161 3.280 RESID 82 (M): CA 53.413 53.413 52.848 0.565 RESID 82 (M): CB 31.544 31.544 32.393 -0.849 RESID 83 (P): HA 4.086 4.086 4.479 -0.393 RESID 83 (P): C 175.006 175.006 177.030 -2.024 RESID 83 (P): CA 62.961 62.961 62.783 0.178 RESID 83 (P): CB 31.267 31.267 31.979 -0.712 RESID 84 (I): N 112.416 112.416 123.480 -11.064 RESID 84 (I): HA 4.314 4.314 4.146 0.168 RESID 84 (I): C 174.211 174.211 175.112 -0.901 RESID 84 (I): CA 60.607 60.607 59.499 1.108 RESID 84 (I): CB 39.018 39.018 35.331 3.687 RESID 85 (G): N 105.966 105.966 107.588 -1.622 RESID 85 (G): C 181.257 181.257 172.141 9.116 RESID 85 (G): CA 45.769 45.769 45.287 0.482 RESID 86 (I): N 120.888 120.888 121.362 -0.474 RESID 86 (I): HA 5.295 5.295 5.032 0.263 RESID 86 (I): C 178.698 178.698 173.840 4.858 RESID 86 (I): CA 59.512 59.512 60.013 -0.501 RESID 86 (I): CB 42.768 42.768 42.920 -0.152 RESID 87 (L): N 121.854 121.854 125.045 -3.191 RESID 87 (L): HA 5.040 5.040 4.760 0.280 RESID 87 (L): C 176.472 176.472 174.248 2.224 RESID 87 (L): CA 53.779 53.779 54.057 -0.278 RESID 87 (L): CB 46.838 46.838 45.796 1.042 RESID 88 (L): N 123.466 123.466 125.259 -1.793 RESID 88 (L): HA 5.022 5.022 4.759 0.263 RESID 88 (L): C 175.197 175.197 175.517 -0.320 RESID 88 (L): CA 54.418 54.418 53.597 0.821 RESID 88 (L): CB 43.450 43.450 44.640 -1.190 RESID 89 (L): N 122.383 122.383 119.494 2.889 RESID 89 (L): HA 5.258 5.258 4.967 0.291 RESID 89 (L): C 174.441 174.441 175.057 -0.616 RESID 89 (L): CA 53.112 53.112 53.081 0.031 RESID 89 (L): CB 45.278 45.278 44.187 1.091 RESID 90 (D): N 121.697 121.697 119.611 2.086 RESID 90 (D): HA 4.740 4.740 4.889 -0.149 RESID 90 (D): C 173.231 173.231 176.439 -3.208 RESID 90 (D): CA 52.036 52.036 54.581 -2.545 RESID 90 (D): CB 41.163 41.163 42.197 -1.034 RESID 91 (E): N 115.424 115.424 117.746 -2.322 RESID 91 (E): HA 3.876 3.876 4.420 -0.544 RESID 91 (E): C 174.565 174.565 176.551 -1.986 RESID 91 (E): CA 58.858 58.858 56.551 2.307 RESID 91 (E): CB 29.024 29.024 30.615 -1.591 RESID 92 (E): N 120.150 120.150 120.256 -0.106 RESID 92 (E): HA 4.333 4.333 4.375 -0.042 RESID 92 (E): C 176.392 176.392 175.519 0.873 RESID 92 (E): CA 55.129 55.129 56.580 -1.451 RESID 92 (E): CB 29.653 29.653 30.861 -1.208 RESID 93 (D): N 114.465 114.465 117.357 -2.892 RESID 93 (D): HA 4.083 4.083 4.536 -0.453 RESID 93 (D): C 177.018 177.018 174.067 2.951 RESID 93 (D): CA 56.264 56.264 54.793 1.471 RESID 93 (D): CB 38.709 38.709 40.046 -1.337 RESID 94 (K): N 117.646 117.646 118.647 -1.001 RESID 94 (K): HA 4.355 4.355 4.725 -0.370 RESID 94 (K): C 174.567 174.567 175.070 -0.503 RESID 94 (K): CA 54.374 54.374 55.233 -0.859 RESID 94 (K): CB 32.779 32.779 35.763 -2.984 RESID 95 (I): N 120.647 120.647 125.750 -5.103 RESID 95 (I): HA 4.101 4.101 3.921 0.180 RESID 95 (I): C 174.382 174.382 175.098 -0.716 RESID 95 (I): CA 62.804 62.804 62.331 0.473 RESID 95 (I): CB 37.148 37.148 38.253 -1.105 RESID 96 (E): N 130.214 130.214 127.937 2.277 RESID 96 (E): HA 3.944 3.944 4.408 -0.464 RESID 96 (E): C 175.325 175.325 175.930 -0.605 RESID 96 (E): CA 56.881 56.881 57.698 -0.817 RESID 96 (E): CB 32.094 32.094 31.776 0.318 RESID 97 (W): N 114.839 114.839 120.323 -5.484 RESID 97 (W): HA 4.063 4.063 4.874 -0.811 RESID 97 (W): C 177.954 177.954 173.961 3.993 RESID 97 (W): CA 61.057 61.057 56.823 4.234 RESID 97 (W): CB 33.054 33.054 32.497 0.557 RESID 98 (S): N 118.307 118.307 117.390 0.917 RESID 98 (S): HA 4.277 4.277 4.433 -0.156 RESID 98 (S): C 181.510 181.510 172.320 9.190 RESID 98 (S): CA 56.580 56.580 56.763 -0.183 RESID 98 (S): CB 67.541 67.541 66.915 0.626 RESID 99 (N): N 114.631 114.631 121.466 -6.835 RESID 99 (N): HA 4.092 4.092 4.460 -0.368 RESID 99 (N): C 174.491 174.491 176.419 -1.928 RESID 99 (N): CA 52.333 52.333 52.463 -0.130 RESID 99 (N): CB 37.774 37.774 38.697 -0.923 RESID 100 (R): N 126.843 126.843 127.270 -0.427 RESID 100 (R): HA 3.827 3.827 3.910 -0.083 RESID 100 (R): C 171.987 171.987 177.913 -5.926 RESID 100 (R): CA 59.612 59.612 58.911 0.701 RESID 100 (R): CB 29.643 29.643 29.837 -0.194 RESID 101 (F): N 119.149 119.149 118.014 1.135 RESID 101 (F): HA 4.165 4.165 4.136 0.029 RESID 101 (F): C 174.313 174.313 177.816 -3.503 RESID 101 (F): CA 60.946 60.946 61.354 -0.408 RESID 101 (F): CB 39.032 39.032 38.648 0.384 RESID 102 (L): N 116.777 116.777 120.253 -3.476 RESID 102 (L): HA 3.647 3.647 4.165 -0.518 RESID 102 (L): C 173.008 173.008 178.250 -5.242 RESID 102 (L): CA 56.602 56.602 57.699 -1.097 RESID 102 (L): CB 41.844 41.844 41.707 0.137 RESID 103 (A): N 119.639 119.639 121.146 -1.507 RESID 103 (A): HA 3.541 3.541 3.815 -0.274 RESID 103 (A): C 171.963 171.963 179.759 -7.796 RESID 103 (A): CA 55.637 55.637 55.008 0.629 RESID 103 (A): CB 16.523 16.523 17.815 -1.292 RESID 104 (A): N 119.079 119.079 121.061 -1.982 RESID 104 (A): HA 3.985 3.985 4.000 -0.015 RESID 104 (A): C 169.499 169.499 179.393 -9.894 RESID 104 (A): CA 54.749 54.749 54.680 0.069 RESID 104 (A): CB 17.144 17.144 18.291 -1.147 RESID 105 (C): N 118.504 118.504 116.567 1.937 RESID 105 (C): HA 3.701 3.701 4.184 -0.483 RESID 105 (C): C 176.022 176.022 177.438 -1.416 RESID 105 (C): CA 62.790 62.790 63.693 -0.902 RESID 105 (C): CB 25.900 25.900 27.909 -2.009 RESID 106 (F): N 116.125 116.125 117.911 -1.786 RESID 106 (F): HA 4.137 4.137 4.702 -0.565 RESID 106 (F): C 177.692 177.692 175.251 2.441 RESID 106 (F): CA 58.303 58.303 57.797 0.506 RESID 106 (F): CB 39.094 39.094 39.498 -0.404 RESID 107 (K): N 115.617 115.617 118.504 -2.887 RESID 107 (K): HA 3.722 3.722 3.994 -0.272 RESID 107 (K): C 176.265 176.265 175.415 0.850 RESID 107 (K): CA 57.188 57.188 57.046 0.142 RESID 107 (K): CB 29.027 29.027 30.204 -1.177 RESID 108 (E): N 116.373 116.373 119.005 -2.632 RESID 108 (E): HA 4.519 4.519 4.656 -0.137 RESID 108 (E): C 175.306 175.306 176.416 -1.110 RESID 108 (E): CA 53.729 53.729 54.786 -1.057 RESID 108 (E): CB 32.455 32.455 31.597 0.858 RESID 109 (Q): N 119.090 119.090 118.333 0.757 RESID 109 (Q): HA 3.975 3.975 4.475 -0.500 RESID 109 (Q): C 175.008 175.008 175.883 -0.875 RESID 109 (Q): CA 57.342 57.342 56.509 0.833 RESID 109 (Q): CB 29.025 29.025 30.112 -1.087 RESID 110 (T): N 110.698 110.698 111.616 -0.918 RESID 110 (T): HA 4.125 4.125 4.446 -0.321 RESID 110 (T): C 179.886 179.886 173.248 6.638 RESID 110 (T): CA 59.540 59.540 61.430 -1.890 RESID 110 (T): CB 69.412 69.412 70.144 -0.732 RESID 111 (L): N 123.034 123.034 124.589 -1.555 RESID 111 (L): HA 4.104 4.104 4.751 -0.647 RESID 111 (L): C 175.551 175.551 176.298 -0.747 RESID 111 (L): CA 53.274 53.274 54.925 -1.651 RESID 111 (L): CB 42.747 42.747 42.703 0.044 RESID 112 (I): N 118.846 118.846 115.496 3.350 RESID 112 (I): HA 4.124 4.124 4.241 -0.117 RESID 112 (I): C 174.318 174.318 176.626 -2.308 RESID 112 (I): CA 64.017 64.017 61.930 2.087 RESID 112 (I): CB 36.839 36.839 37.816 -0.977 RESID 113 (G): N 113.909 113.909 114.672 -0.763 RESID 113 (G): C 177.127 177.127 174.567 2.560 RESID 113 (G): CA 44.587 44.587 45.619 -1.032 RESID 114 (R): N 118.621 118.621 120.855 -2.234 RESID 114 (R): HA 4.262 4.262 4.445 -0.183 RESID 114 (R): C 175.263 175.263 175.405 -0.142 RESID 114 (R): CA 54.219 54.219 54.741 -0.522 RESID 114 (R): CB 29.346 29.346 30.340 -0.994 RESID 115 (S): N 116.557 116.557 111.922 4.635 RESID 115 (S): HA 4.571 4.571 4.150 0.421 RESID 115 (S): C 175.578 175.578 174.588 0.990 RESID 115 (S): CA 57.347 57.347 59.904 -2.557 RESID 115 (S): CB 64.319 64.319 62.695 1.624 RESID 116 (L): N 124.170 124.170 121.531 2.639 RESID 116 (L): HA 3.764 3.764 4.502 -0.738 RESID 116 (L): C 173.402 173.402 178.802 -5.400 RESID 116 (L): CA 58.279 58.279 56.334 1.945 RESID 116 (L): CB 41.518 41.518 41.900 -0.382 RESID 117 (A): N 117.646 117.646 121.990 -4.344 RESID 117 (A): HA 3.943 3.943 4.217 -0.274 RESID 117 (A): C 173.010 173.010 178.312 -5.302 RESID 117 (A): CA 54.529 54.529 54.607 -0.078 RESID 117 (A): CB 17.776 17.776 18.376 -0.600 RESID 118 (E): N 114.327 114.327 117.516 -3.189 RESID 118 (E): HA 3.914 3.914 4.061 -0.147 RESID 118 (E): C 174.071 174.071 178.630 -4.559 RESID 118 (E): CA 57.642 57.642 58.500 -0.858 RESID 118 (E): CB 29.664 29.664 29.512 0.152 RESID 119 (L): N 118.941 118.941 118.583 0.358 RESID 119 (L): HA 4.031 4.031 4.249 -0.218 RESID 119 (L): C 173.633 173.633 177.898 -4.265 RESID 119 (L): CA 56.088 56.088 56.830 -0.741 RESID 119 (L): CB 42.156 42.156 42.895 -0.739 RESID 120 (S): N 111.498 111.498 111.877 -0.379 RESID 120 (S): HA 4.468 4.468 4.733 -0.265 RESID 120 (S): C 178.141 178.141 174.245 3.896 RESID 120 (S): CA 57.183 57.183 57.217 -0.034 RESID 120 (S): CB 62.333 62.333 64.065 -1.732 RESID 121 (E): N 131.328 131.328 126.329 4.999 RESID 121 (E): HA 4.191 4.191 4.240 -0.049 RESID 121 (E): C 174.777 174.777 176.462 -1.685 RESID 121 (E): CA 61.315 61.315 59.699 1.616 RESID 121 (E): CB 26.213 26.213 27.717 -1.504 RESID 122 (P): HA 4.265 4.265 4.247 0.018 RESID 122 (P): C 170.954 170.954 178.080 -7.126 RESID 122 (P): CA 65.955 65.955 65.359 0.596 RESID 122 (P): CB 31.211 31.211 31.108 0.103 RESID 123 (L): N 119.401 119.401 114.336 5.065 RESID 123 (L): HA 4.101 4.101 4.593 -0.492 RESID 123 (L): C 173.554 173.554 178.169 -4.615 RESID 123 (L): CA 57.523 57.523 55.735 1.788 RESID 123 (L): CB 41.526 41.526 40.385 1.141 RESID 124 (A): N 121.144 121.144 123.432 -2.288 RESID 124 (A): HA 3.842 3.842 4.040 -0.198 RESID 124 (A): C 171.575 171.575 179.036 -7.461 RESID 124 (A): CA 55.164 55.164 55.108 0.056 RESID 124 (A): CB 17.152 17.152 18.230 -1.078 RESID 125 (A): N 120.159 120.159 120.081 0.078 RESID 125 (A): HA 4.027 4.027 4.153 -0.126 RESID 125 (A): C 171.323 171.323 179.151 -7.828 RESID 125 (A): CA 55.027 55.027 54.406 0.621 RESID 125 (A): CB 17.780 17.780 18.283 -0.503 RESID 126 (F): N 120.312 120.312 119.856 0.456 RESID 126 (F): HA 4.350 4.350 4.142 0.208 RESID 126 (F): C 172.340 172.340 176.793 -4.453 RESID 126 (F): CA 59.688 59.688 61.048 -1.360 RESID 126 (F): CB 38.529 38.529 39.415 -0.886 RESID 127 (V): N 121.151 121.151 114.695 6.456 RESID 127 (V): HA 3.857 3.857 3.673 0.184 RESID 127 (V): C 173.636 173.636 176.725 -3.089 RESID 127 (V): CA 67.314 67.314 64.903 2.411 RESID 127 (V): CB 31.524 31.524 31.582 -0.058 RESID 128 (K): N 117.805 117.805 118.607 -0.802 RESID 128 (K): HA 4.003 4.003 4.259 -0.256 RESID 128 (K): C 173.013 173.013 177.813 -4.800 RESID 128 (K): CA 58.747 58.747 58.321 0.426 RESID 128 (K): CB 32.781 32.781 32.625 0.156 RESID 129 (K): N 114.806 114.806 116.979 -2.173 RESID 129 (K): HA 4.409 4.409 4.391 0.018 RESID 129 (K): C 173.960 173.960 177.484 -3.524 RESID 129 (K): CA 55.931 55.931 55.468 0.463 RESID 129 (K): CB 33.711 33.711 33.475 0.236 RESID 130 (G): N 108.257 108.257 108.616 -0.359 RESID 130 (G): C 177.883 177.883 175.262 2.621 RESID 130 (G): CA 45.951 45.951 45.911 0.040 RESID 131 (K): N 118.403 118.403 120.282 -1.879 RESID 131 (K): HA 4.346 4.346 4.322 0.024 RESID 131 (K): C 174.687 174.687 176.249 -1.562 RESID 131 (K): CA 55.933 55.933 56.277 -0.344 RESID 131 (K): CB 33.088 33.088 30.683 2.405 RESID 132 (T): N 109.896 109.896 112.341 -2.445 RESID 132 (T): HA 4.775 4.775 4.450 0.325 RESID 132 (T): C 177.198 177.198 173.326 3.872 RESID 132 (T): CA 59.700 59.700 61.051 -1.351 RESID 132 (T): CB 70.737 70.737 69.641 1.096 RESID 133 (D): N 118.747 118.747 119.038 -0.291 RESID 133 (D): HA 4.581 4.581 5.088 -0.506 RESID 133 (D): C 176.721 176.721 174.973 1.748 RESID 133 (D): CA 54.534 54.534 55.410 -0.876 RESID 133 (D): CB 41.242 41.242 42.849 -1.607 RESID 134 (E): N 117.141 117.141 117.412 -0.271 RESID 134 (E): HA 5.786 5.786 5.266 0.520 RESID 134 (E): C 176.579 176.579 174.687 1.892 RESID 134 (E): CA 54.056 54.056 54.395 -0.339 RESID 134 (E): CB 33.717 33.717 32.893 0.824 RESID 135 (E): N 123.978 123.978 122.709 1.269 RESID 135 (E): HA 4.278 4.278 4.524 -0.246 RESID 135 (E): C 177.954 177.954 174.937 3.017 RESID 135 (E): CA 54.672 54.672 54.293 0.379 RESID 135 (E): CB 32.437 32.437 30.994 1.443 RESID 136 (I): N 123.400 123.400 127.247 -3.847 RESID 136 (I): HA 4.845 4.845 4.490 0.355 RESID 136 (I): C 175.277 175.277 176.344 -1.067 RESID 136 (I): CA 59.666 59.666 58.865 0.801 RESID 136 (I): CB 37.779 37.779 36.165 1.614 RESID 137 (I): N 124.147 124.147 124.048 0.099 RESID 137 (I): HA 4.459 4.459 4.530 -0.071 RESID 137 (I): C 178.213 178.213 174.596 3.617 RESID 137 (I): CA 58.419 58.419 59.385 -0.966 RESID 137 (I): CB 41.482 41.482 39.347 2.135 RESID 138 (E): N 123.131 123.131 120.722 2.409 RESID 138 (E): HA 4.842 4.842 5.112 -0.270 RESID 138 (E): C 175.886 175.886 174.640 1.246 RESID 138 (E): CA 54.813 54.813 55.307 -0.494 RESID 138 (E): CB 30.593 30.593 32.918 -2.325 RESID 139 (L): N 127.065 127.065 125.163 1.902 RESID 139 (L): HA 4.475 4.475 4.639 -0.164 RESID 139 (L): C 175.572 175.572 175.693 -0.121 RESID 139 (L): CA 53.436 53.436 54.398 -0.962 RESID 139 (L): CB 44.018 44.018 45.516 -1.498 RESID 140 (N): N 124.873 124.873 118.449 6.424 RESID 140 (N): HA 4.211 4.211 4.225 -0.014 RESID 140 (N): C 176.196 176.196 175.359 0.837 RESID 140 (N): CA 53.930 53.930 54.216 -0.286 RESID 140 (N): CB 37.465 37.465 37.904 -0.439 RESID 141 (G): N 103.812 103.812 100.771 3.041 RESID 141 (G): C 177.768 177.768 173.843 3.925 RESID 141 (G): CA 45.150 45.150 45.033 0.117 RESID 142 (K): N 121.425 121.425 120.100 1.325 RESID 142 (K): HA 4.530 4.530 5.002 -0.472 RESID 142 (K): C 176.264 176.264 175.786 0.478 RESID 142 (K): CA 54.161 54.161 53.953 0.208 RESID 142 (K): CB 34.334 34.334 34.737 -0.403 RESID 143 (Q): N 122.931 122.931 119.740 3.191 RESID 143 (Q): HA 4.591 4.591 4.633 -0.042 RESID 143 (Q): C 176.634 176.634 175.405 1.229 RESID 143 (Q): CA 55.477 55.477 55.363 0.114 RESID 143 (Q): CB 29.327 29.327 29.577 -0.250 RESID 144 (L): N 123.047 123.047 123.493 -0.446 RESID 144 (L): HA 5.070 5.070 4.966 0.104 RESID 144 (L): C 176.567 176.567 174.446 2.121 RESID 144 (L): CA 53.111 53.111 53.980 -0.869 RESID 144 (L): CB 45.299 45.299 45.339 -0.040 RESID 145 (K): N 122.967 122.967 126.436 -3.469 RESID 145 (K): HA 4.711 4.711 4.520 0.191 RESID 145 (K): C 176.739 176.739 175.327 1.412 RESID 145 (K): CA 55.061 55.061 54.932 0.129 RESID 145 (K): CB 33.769 33.769 33.114 0.655 RESID 146 (V): N 127.949 127.949 119.270 8.679 RESID 146 (V): HA 4.935 4.935 4.827 0.108 RESID 146 (V): C 176.764 176.764 174.846 1.918 RESID 146 (V): CA 59.242 59.242 60.366 -1.124 RESID 146 (V): CB 33.412 33.412 31.704 1.708 RESID 147 (I): N 124.038 124.038 127.763 -3.725 RESID 147 (I): HA 5.145 5.145 4.639 0.506 RESID 147 (I): C 175.859 175.859 175.547 0.312 RESID 147 (I): CA 59.507 59.507 60.984 -1.477 RESID 147 (I): CB 40.885 40.885 38.611 2.274 RESID 148 (V): N 124.782 124.782 120.830 3.952 RESID 148 (V): HA 4.847 4.847 4.589 0.258 RESID 148 (V): C 178.007 178.007 173.775 4.232 RESID 148 (V): CA 58.433 58.433 59.419 -0.986 RESID 148 (V): CB 34.657 34.657 35.265 -0.608 RESID 149 (H): N 126.936 126.936 122.916 4.020 RESID 149 (H): HA 4.544 4.544 5.074 -0.530 RESID 149 (H): C 175.703 175.703 175.353 0.350 RESID 149 (H): CA 54.595 54.595 55.388 -0.793 RESID 149 (H): CB 30.270 30.270 31.549 -1.279 RESID 150 (R): N 120.892 120.892 118.632 2.260 RESID 150 (R): HA 4.284 4.284 4.473 -0.189 RESID 150 (R): C 174.935 174.935 178.307 -3.372 RESID 150 (R): CA 55.626 55.626 56.544 -0.918 RESID 150 (R): CB 30.270 30.270 31.209 -0.939 RESID 151 (H): N 120.898 120.898 119.629 1.269 RESID 151 (H): HA 4.156 4.156 4.364 -0.208 RESID 151 (H): C 173.887 173.887 174.942 -1.055 RESID 151 (H): CA 60.434 60.434 56.150 4.284 RESID 151 (H): CB 37.774 37.774 27.108 10.666 RESID 152 (E): N 117.568 117.568 117.810 -0.242 RESID 152 (E): HA 3.729 3.729 3.898 -0.169 RESID 152 (E): C 174.812 174.812 176.463 -1.651 RESID 152 (E): CA 58.915 58.915 57.387 1.528 RESID 152 (E): CB 28.352 28.352 27.889 0.463 RESID 153 (R): N 115.866 115.866 114.705 1.161 RESID 153 (R): HA 4.217 4.217 4.310 -0.093 RESID 153 (R): C 177.120 177.120 175.946 1.174 RESID 153 (R): CA 57.048 57.048 57.208 -0.160 RESID 153 (R): CB 29.518 29.518 30.895 -1.377 RESID 154 (L): N 117.943 117.943 116.589 1.354 RESID 154 (L): HA 3.546 3.546 4.332 -0.786 RESID 154 (L): C 178.007 178.007 176.130 1.877 RESID 154 (L): CA 56.701 56.701 53.569 3.132 RESID 154 (L): CB 47.152 47.152 42.159 4.993 RESID 155 (L): N 118.156 118.156 119.087 -0.931 RESID 155 (L): HA 5.133 5.133 4.398 0.735 RESID 155 (L): C 177.004 177.004 175.391 1.613 RESID 155 (L): CA 53.869 53.869 54.829 -0.960 RESID 155 (L): CB 46.823 46.823 41.490 5.333 RESID 156 (Y): N 123.796 123.796 119.304 4.492 RESID 156 (Y): HA 5.161 5.161 5.359 -0.198 RESID 156 (Y): C 176.637 176.637 174.195 2.442 RESID 156 (Y): CA 54.636 54.636 53.859 0.777 RESID 156 (Y): CB 45.501 45.501 40.802 4.699 RESID 157 (F): N 119.284 119.284 120.279 -0.995 RESID 157 (F): HA 5.414 5.414 5.858 -0.444 RESID 157 (F): C 176.637 176.637 175.275 1.362 RESID 157 (F): CA 55.599 55.599 54.002 1.597 RESID 157 (F): CB 42.288 42.288 39.854 2.434 RESID 158 (F): N 120.293 120.293 118.674 1.619 RESID 158 (F): HA 4.816 4.816 5.257 -0.441 RESID 158 (F): C 176.520 176.520 173.673 2.847 RESID 158 (F): CA 56.546 56.546 55.447 1.099 RESID 158 (F): CB 42.288 42.288 42.210 0.078 RESID 159 (D): N 121.388 121.388 120.389 0.999 RESID 159 (D): HA 4.823 4.823 5.195 -0.372 RESID 159 (D): C 174.629 174.629 175.863 -1.234 RESID 159 (D): CA 54.865 54.865 54.063 0.802 RESID 159 (D): CB 41.212 41.212 43.676 -2.464 RESID 160 (V): N 120.402 120.402 121.910 -1.508 RESID 160 (V): HA 4.180 4.180 4.525 -0.345 RESID 160 (V): C 175.962 175.962 176.184 -0.222 RESID 160 (V): CA 62.061 62.061 59.989 2.072 RESID 160 (V): CB 32.154 32.154 31.503 0.651 N HA C CA CB H RESID 51 (S): ----- -0.352 1.388 ----- 0.963 ----- RESID 52 (H): -3.338 -0.388 0.185 0.133 -2.070 ----- RESID 53 (M): -4.675 0.253 -2.437 -3.515 -0.957 ----- RESID 54 (R): 6.180 0.139 -1.154 1.126 0.283 ----- RESID 55 (S): 2.222 0.141 -0.619 -1.044 -1.031 ----- RESID 56 (L): 2.336 -0.501 -0.173 0.672 -1.444 ----- RESID 57 (H): 4.059 0.157 -3.572 -1.895 12.036 ----- RESID 58 (K): -0.395 0.565 -4.126 0.786 6.454 ----- RESID 59 (E): 2.610 -0.169 -6.076 -0.568 3.478 ----- RESID 60 (L): -1.507 -0.447 -5.335 0.157 0.526 ----- RESID 61 (Q): -0.110 -0.070 -5.719 0.412 -0.421 ----- RESID 62 (Q): 0.656 -0.371 -4.000 2.079 -0.680 ----- RESID 63 (Y): -0.604 -0.598 -3.919 0.173 -1.203 ----- RESID 64 (I): -1.119 -0.440 -1.637 0.332 1.022 ----- RESID 65 (S): 3.969 -0.102 -2.308 -1.825 4.399 ----- RESID 66 (N): -1.770 -0.514 -0.697 4.925 -0.476 ----- RESID 67 (L): 5.666 -0.975 -1.969 3.062 -2.524 ----- RESID 68 (S): 4.729 -0.779 -2.057 1.334 -0.205 ----- RESID 69 (Y): -7.215 -0.541 -3.735 1.283 -1.396 ----- RESID 70 (R): 0.435 -0.325 -2.569 6.658 0.734 ----- RESID 71 (V): 4.780 0.249 -0.769 -3.763 1.192 ----- RESID 72 (K): -2.652 -0.198 -2.618 -0.108 1.257 ----- RESID 73 (K): 1.256 0.684 -4.238 3.370 -2.592 ----- RESID 74 (V): 4.103 0.163 -3.160 -5.998 1.380 ----- RESID 75 (S): 0.882 -0.438 0.744 4.092 1.234 ----- RESID 76 (E): 1.981 -0.213 -2.612 -0.968 0.078 ----- RESID 77 (E): 1.611 -0.270 -1.626 1.113 -0.661 ----- RESID 78 (A): 3.275 0.099 -3.297 0.077 0.353 ----- RESID 79 (L): -4.853 -0.126 -2.874 0.397 2.035 ----- RESID 80 (M): -2.189 -0.351 -0.246 0.905 -0.564 ----- RESID 81 (Q): 2.068 -0.079 1.519 -1.117 1.651 ----- RESID 82 (M): 0.979 -1.147 3.280 0.565 -0.849 ----- RESID 83 (P): ----- -0.393 -2.024 0.178 -0.712 ----- RESID 84 (I): -11.064 0.168 -0.901 1.108 3.687 ----- RESID 85 (G): -1.622 ----- 9.116 0.482 ----- ----- RESID 86 (I): -0.474 0.263 4.858 -0.501 -0.152 ----- RESID 87 (L): -3.191 0.280 2.224 -0.278 1.042 ----- RESID 88 (L): -1.793 0.263 -0.320 0.821 -1.190 ----- RESID 89 (L): 2.889 0.291 -0.616 0.031 1.091 ----- RESID 90 (D): 2.086 -0.149 -3.208 -2.545 -1.034 ----- RESID 91 (E): -2.322 -0.544 -1.986 2.307 -1.591 ----- RESID 92 (E): -0.106 -0.042 0.873 -1.451 -1.208 ----- RESID 93 (D): -2.892 -0.453 2.951 1.471 -1.337 ----- RESID 94 (K): -1.001 -0.370 -0.503 -0.859 -2.984 ----- RESID 95 (I): -5.103 0.180 -0.716 0.473 -1.105 ----- RESID 96 (E): 2.277 -0.464 -0.605 -0.817 0.318 ----- RESID 97 (W): -5.484 -0.811 3.993 4.234 0.557 ----- RESID 98 (S): 0.917 -0.156 9.190 -0.183 0.626 ----- RESID 99 (N): -6.835 -0.368 -1.928 -0.130 -0.923 ----- RESID 100 (R): -0.427 -0.083 -5.926 0.701 -0.194 ----- RESID 101 (F): 1.135 0.029 -3.503 -0.408 0.384 ----- RESID 102 (L): -3.476 -0.518 -5.242 -1.097 0.137 ----- RESID 103 (A): -1.507 -0.274 -7.796 0.629 -1.292 ----- RESID 104 (A): -1.982 -0.015 -9.894 0.069 -1.147 ----- RESID 105 (C): 1.937 -0.483 -1.416 -0.902 -2.009 ----- RESID 106 (F): -1.786 -0.565 2.441 0.506 -0.404 ----- RESID 107 (K): -2.887 -0.272 0.850 0.142 -1.177 ----- RESID 108 (E): -2.632 -0.137 -1.110 -1.057 0.858 ----- RESID 109 (Q): 0.757 -0.500 -0.875 0.833 -1.087 ----- RESID 110 (T): -0.918 -0.321 6.638 -1.890 -0.732 ----- RESID 111 (L): -1.555 -0.647 -0.747 -1.651 0.044 ----- RESID 112 (I): 3.350 -0.117 -2.308 2.087 -0.977 ----- RESID 113 (G): -0.763 ----- 2.560 -1.032 ----- ----- RESID 114 (R): -2.234 -0.183 -0.142 -0.522 -0.994 ----- RESID 115 (S): 4.635 0.421 0.990 -2.557 1.624 ----- RESID 116 (L): 2.639 -0.738 -5.400 1.945 -0.382 ----- RESID 117 (A): -4.344 -0.274 -5.302 -0.078 -0.600 ----- RESID 118 (E): -3.189 -0.147 -4.559 -0.858 0.152 ----- RESID 119 (L): 0.358 -0.218 -4.265 -0.741 -0.739 ----- RESID 120 (S): -0.379 -0.265 3.896 -0.034 -1.732 ----- RESID 121 (E): 4.999 -0.049 -1.685 1.616 -1.504 ----- RESID 122 (P): ----- 0.018 -7.126 0.596 0.103 ----- RESID 123 (L): 5.065 -0.492 -4.615 1.788 1.141 ----- RESID 124 (A): -2.288 -0.198 -7.461 0.056 -1.078 ----- RESID 125 (A): 0.078 -0.126 -7.828 0.621 -0.503 ----- RESID 126 (F): 0.456 0.208 -4.453 -1.360 -0.886 ----- RESID 127 (V): 6.456 0.184 -3.089 2.411 -0.058 ----- RESID 128 (K): -0.802 -0.256 -4.800 0.426 0.156 ----- RESID 129 (K): -2.173 0.018 -3.524 0.463 0.236 ----- RESID 130 (G): -0.359 ----- 2.621 0.040 ----- ----- RESID 131 (K): -1.879 0.024 -1.562 -0.344 2.405 ----- RESID 132 (T): -2.445 0.325 3.872 -1.351 1.096 ----- RESID 133 (D): -0.291 -0.506 1.748 -0.876 -1.607 ----- RESID 134 (E): -0.271 0.520 1.892 -0.339 0.824 ----- RESID 135 (E): 1.269 -0.246 3.017 0.379 1.443 ----- RESID 136 (I): -3.847 0.355 -1.067 0.801 1.614 ----- RESID 137 (I): 0.099 -0.071 3.617 -0.966 2.135 ----- RESID 138 (E): 2.409 -0.270 1.246 -0.494 -2.325 ----- RESID 139 (L): 1.902 -0.164 -0.121 -0.962 -1.498 ----- RESID 140 (N): 6.424 -0.014 0.837 -0.286 -0.439 ----- RESID 141 (G): 3.041 ----- 3.925 0.117 ----- ----- RESID 142 (K): 1.325 -0.472 0.478 0.208 -0.403 ----- RESID 143 (Q): 3.191 -0.042 1.229 0.114 -0.250 ----- RESID 144 (L): -0.446 0.104 2.121 -0.869 -0.040 ----- RESID 145 (K): -3.469 0.191 1.412 0.129 0.655 ----- RESID 146 (V): 8.679 0.108 1.918 -1.124 1.708 ----- RESID 147 (I): -3.725 0.506 0.312 -1.477 2.274 ----- RESID 148 (V): 3.952 0.258 4.232 -0.986 -0.608 ----- RESID 149 (H): 4.020 -0.530 0.350 -0.793 -1.279 ----- RESID 150 (R): 2.260 -0.189 -3.372 -0.918 -0.939 ----- RESID 151 (H): 1.269 -0.208 -1.055 4.284 10.666 ----- RESID 152 (E): -0.242 -0.169 -1.651 1.528 0.463 ----- RESID 153 (R): 1.161 -0.093 1.174 -0.160 -1.377 ----- RESID 154 (L): 1.354 -0.786 1.877 3.132 4.993 ----- RESID 155 (L): -0.931 0.735 1.613 -0.960 5.333 ----- RESID 156 (Y): 4.492 -0.198 2.442 0.777 4.699 ----- RESID 157 (F): -0.995 -0.444 1.362 1.597 2.434 ----- RESID 158 (F): 1.619 -0.441 2.847 1.099 0.078 ----- RESID 159 (D): 0.999 -0.372 -1.234 0.802 -2.464 ----- RESID 160 (V): -1.508 -0.345 -0.222 2.072 0.651 ----- DATA CS_STAT_INFO N RMS: 3.210 ppm Count: 107 Average Difference: -0.161 +/- 3.221 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 111 Average Difference: 0.162 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 3.492 ppm Count: 110 Average Difference: 0.871 +/- 3.397 ppm DATA CS_STAT_INFO CA RMS: 1.730 ppm Count: 110 Average Difference: -0.186 +/- 1.728 ppm DATA CS_STAT_INFO CB RMS: 2.312 ppm Count: 106 Average Difference: -0.327 +/- 2.299 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 50 (G): CA 43.203 43.203 44.782 -1.579 RESID 51 (S): HA 4.427 4.427 4.719 -0.292 RESID 51 (S): C 175.030 175.030 175.190 -0.160 RESID 51 (S): CB 65.024 65.024 63.262 1.762 RESID 52 (H): N 125.056 125.056 128.047 -2.991 RESID 52 (H): HA 4.305 4.305 4.376 -0.071 RESID 52 (H): C 176.938 176.938 177.290 -0.352 RESID 52 (H): CA 57.753 57.753 58.888 -1.135 RESID 52 (H): CB 28.572 28.572 30.014 -1.442 RESID 53 (M): N 116.484 116.484 118.613 -2.129 RESID 53 (M): HA 4.286 4.286 4.089 0.197 RESID 53 (M): C 174.822 174.822 176.186 -1.364 RESID 53 (M): CA 55.758 55.758 58.873 -3.115 RESID 53 (M): CB 31.840 31.840 32.608 -0.768 RESID 54 (R): N 121.322 121.322 115.710 5.612 RESID 54 (R): HA 4.234 4.234 4.237 -0.003 RESID 54 (R): C 174.282 174.282 176.191 -1.909 RESID 54 (R): CA 57.079 57.079 56.081 0.998 RESID 54 (R): CB 30.277 30.277 30.751 -0.474 RESID 55 (S): N 116.143 116.143 114.428 1.715 RESID 55 (S): HA 4.441 4.441 4.271 0.170 RESID 55 (S): C 174.716 174.716 174.654 0.062 RESID 55 (S): CA 59.553 59.553 59.665 -0.112 RESID 55 (S): CB 62.792 62.792 64.029 -1.237 RESID 56 (L): N 121.161 121.161 119.123 2.038 RESID 56 (L): HA 3.960 3.960 4.360 -0.400 RESID 56 (L): C 177.095 177.095 176.639 0.456 RESID 56 (L): CA 55.997 55.997 54.883 1.114 RESID 56 (L): CB 41.818 41.818 42.615 -0.797 RESID 57 (H): N 118.884 118.884 115.299 3.585 RESID 57 (H): HA 4.145 4.145 3.938 0.207 RESID 57 (H): C 172.709 172.709 176.717 -4.008 RESID 57 (H): CA 57.696 57.696 59.737 -2.042 RESID 57 (H): CB 39.435 39.435 27.573 11.862 RESID 58 (K): N 120.881 120.881 120.487 0.394 RESID 58 (K): HA 4.378 4.378 3.820 0.558 RESID 58 (K): C 173.890 173.890 178.447 -4.557 RESID 58 (K): CA 60.623 60.623 59.986 0.638 RESID 58 (K): CB 39.035 39.035 32.425 6.610 RESID 59 (E): N 121.154 121.154 118.446 2.708 RESID 59 (E): HA 3.899 3.899 4.039 -0.140 RESID 59 (E): C 173.070 173.070 179.052 -5.982 RESID 59 (E): CA 58.790 58.790 59.390 -0.600 RESID 59 (E): CB 31.855 31.855 28.491 3.364 RESID 60 (L): N 118.394 118.394 121.146 -2.752 RESID 60 (L): HA 3.741 3.741 4.102 -0.361 RESID 60 (L): C 173.459 173.459 179.052 -5.593 RESID 60 (L): CA 57.566 57.566 57.887 -0.321 RESID 60 (L): CB 41.827 41.827 41.448 0.379 RESID 61 (Q): N 117.901 117.901 115.638 2.263 RESID 61 (Q): HA 3.980 3.980 3.890 0.090 RESID 61 (Q): C 172.372 172.372 177.820 -5.448 RESID 61 (Q): CA 58.873 58.873 57.955 0.918 RESID 61 (Q): CB 28.095 28.095 28.147 -0.052 RESID 62 (Q): N 119.649 119.649 117.817 1.832 RESID 62 (Q): HA 3.931 3.931 4.192 -0.261 RESID 62 (Q): C 173.698 173.698 177.879 -4.181 RESID 62 (Q): CA 58.753 58.753 57.761 0.992 RESID 62 (Q): CB 28.087 28.087 29.029 -0.942 RESID 63 (Y): N 121.542 121.542 121.922 -0.380 RESID 63 (Y): HA 3.861 3.861 4.237 -0.376 RESID 63 (Y): C 173.015 173.015 177.832 -4.817 RESID 63 (Y): CA 61.045 61.045 60.832 0.213 RESID 63 (Y): CB 38.089 38.089 38.706 -0.617 RESID 64 (I): N 112.417 112.417 114.424 -2.007 RESID 64 (I): HA 3.726 3.726 4.111 -0.385 RESID 64 (I): C 173.624 173.624 175.066 -1.442 RESID 64 (I): CA 61.881 61.881 60.309 1.572 RESID 64 (I): CB 37.454 37.454 35.954 1.500 RESID 65 (S): N 119.775 119.775 118.636 1.139 RESID 65 (S): HA 4.355 4.355 4.330 0.025 RESID 65 (S): C 172.984 172.984 175.703 -2.719 RESID 65 (S): CA 57.994 57.994 59.676 -1.682 RESID 65 (S): CB 68.024 68.024 63.807 4.217 RESID 66 (N): N 117.674 117.674 119.755 -2.081 RESID 66 (N): HA 4.046 4.046 4.454 -0.408 RESID 66 (N): C 174.252 174.252 175.884 -1.632 RESID 66 (N): CA 59.436 59.436 54.559 4.877 RESID 66 (N): CB 38.394 38.394 37.984 0.410 RESID 67 (L): N 120.897 120.897 119.104 1.793 RESID 67 (L): HA 3.874 3.874 4.659 -0.785 RESID 67 (L): C 173.749 173.749 176.423 -2.674 RESID 67 (L): CA 55.994 55.994 53.656 2.338 RESID 67 (L): CB 42.326 42.326 41.845 0.481 RESID 68 (S): N 120.200 120.200 116.932 3.268 RESID 68 (S): HA 3.821 3.821 4.431 -0.610 RESID 68 (S): C 172.589 172.589 175.785 -3.196 RESID 68 (S): CA 59.259 59.259 58.218 1.041 RESID 68 (S): CB 64.953 64.953 64.716 0.237 RESID 69 (Y): N 117.648 117.648 125.334 -7.686 RESID 69 (Y): HA 3.996 3.996 4.310 -0.314 RESID 69 (Y): C 173.032 173.032 176.280 -3.248 RESID 69 (Y): CA 61.872 61.872 60.743 1.129 RESID 69 (Y): CB 37.464 37.464 38.449 -0.985 RESID 70 (R): N 117.406 117.406 117.289 0.117 RESID 70 (R): HA 3.840 3.840 4.143 -0.303 RESID 70 (R): C 174.164 174.164 176.623 -2.459 RESID 70 (R): CA 64.150 64.150 57.596 6.554 RESID 70 (R): CB 31.209 31.209 30.062 1.147 RESID 71 (V): N 116.493 116.493 112.892 3.601 RESID 71 (V): HA 4.030 4.030 3.786 0.244 RESID 71 (V): C 173.794 173.794 173.874 -0.080 RESID 71 (V): CA 59.833 59.833 62.861 -3.028 RESID 71 (V): CB 31.231 31.231 28.758 2.473 RESID 72 (K): N 119.695 119.695 120.439 -0.744 RESID 72 (K): HA 4.309 4.309 4.173 0.136 RESID 72 (K): C 174.819 174.819 177.120 -2.301 RESID 72 (K): CA 55.259 55.259 55.281 -0.022 RESID 72 (K): CB 33.096 33.096 34.875 -1.779 RESID 73 (K): N 123.424 123.424 121.526 1.898 RESID 73 (K): HA 4.846 4.846 4.097 0.749 RESID 73 (K): C 171.875 171.875 177.095 -5.220 RESID 73 (K): CA 60.911 60.911 58.345 2.566 RESID 73 (K): CB 29.155 29.155 32.138 -2.983 RESID 74 (V): N 121.871 121.871 118.686 3.185 RESID 74 (V): HA 4.116 4.116 3.996 0.120 RESID 74 (V): C 173.612 173.612 176.425 -2.813 RESID 74 (V): CA 57.425 57.425 63.680 -6.255 RESID 74 (V): CB 31.844 31.844 31.129 0.715 RESID 75 (S): N 116.891 116.891 115.185 1.706 RESID 75 (S): HA 3.849 3.849 4.288 -0.439 RESID 75 (S): C 176.270 176.270 175.629 0.641 RESID 75 (S): CA 64.966 64.966 61.264 3.702 RESID 75 (S): CB 64.269 64.269 63.131 1.138 RESID 76 (E): N 121.522 121.522 119.040 2.482 RESID 76 (E): HA 4.062 4.062 4.440 -0.378 RESID 76 (E): C 173.825 173.825 176.047 -2.222 RESID 76 (E): CA 57.590 57.590 57.298 0.292 RESID 76 (E): CB 29.706 29.706 29.427 0.279 RESID 77 (E): N 119.811 119.811 119.944 -0.133 RESID 77 (E): HA 4.086 4.086 4.398 -0.312 RESID 77 (E): C 174.508 174.508 176.139 -1.631 RESID 77 (E): CA 57.490 57.490 55.663 1.827 RESID 77 (E): CB 29.340 29.340 31.091 -1.751 RESID 78 (A): N 124.707 124.707 122.140 2.567 RESID 78 (A): HA 4.179 4.179 4.040 0.139 RESID 78 (A): C 173.519 173.519 176.424 -2.905 RESID 78 (A): CA 52.664 52.664 52.644 0.020 RESID 78 (A): CB 18.387 18.387 17.676 0.711 RESID 79 (L): N 119.934 119.934 123.860 -3.926 RESID 79 (L): HA 4.211 4.211 4.312 -0.101 RESID 79 (L): C 173.511 173.511 176.525 -3.014 RESID 79 (L): CA 55.181 55.181 54.937 0.244 RESID 79 (L): CB 42.680 42.680 41.293 1.387 RESID 80 (M): N 118.653 118.653 122.378 -3.725 RESID 80 (M): HA 4.311 4.311 4.550 -0.239 RESID 80 (M): C 175.210 175.210 175.516 -0.306 RESID 80 (M): CA 56.107 56.107 55.781 0.326 RESID 80 (M): CB 31.836 31.836 33.539 -1.703 RESID 81 (Q): N 117.358 117.358 117.720 -0.362 RESID 81 (Q): HA 4.303 4.303 4.436 -0.133 RESID 81 (Q): C 177.007 177.007 174.300 2.707 RESID 81 (Q): CA 54.761 54.761 55.759 -0.998 RESID 81 (Q): CB 30.584 30.584 28.709 1.875 RESID 82 (M): N 120.142 120.142 116.346 3.796 RESID 82 (M): HA 3.803 3.803 4.938 -1.135 RESID 82 (M): C 177.441 177.441 173.716 3.725 RESID 82 (M): CA 53.413 53.413 53.377 0.036 RESID 82 (M): CB 31.544 31.544 32.447 -0.903 RESID 83 (P): HA 4.086 4.086 4.543 -0.457 RESID 83 (P): C 175.006 175.006 176.441 -1.435 RESID 83 (P): CA 62.961 62.961 63.241 -0.280 RESID 83 (P): CB 31.267 31.267 31.953 -0.686 RESID 84 (I): N 112.416 112.416 124.244 -11.828 RESID 84 (I): HA 4.314 4.314 4.147 0.167 RESID 84 (I): C 174.211 174.211 174.226 -0.015 RESID 84 (I): CA 60.607 60.607 60.409 0.198 RESID 84 (I): CB 39.018 39.018 38.056 0.962 RESID 85 (G): N 105.966 105.966 105.326 0.640 RESID 85 (G): C 181.257 181.257 172.460 8.797 RESID 85 (G): CA 45.769 45.769 45.040 0.729 RESID 86 (I): N 120.888 120.888 123.208 -2.320 RESID 86 (I): HA 5.295 5.295 5.074 0.221 RESID 86 (I): C 178.698 178.698 173.874 4.824 RESID 86 (I): CA 59.512 59.512 59.826 -0.314 RESID 86 (I): CB 42.768 42.768 42.732 0.036 RESID 87 (L): N 121.854 121.854 125.136 -3.282 RESID 87 (L): HA 5.040 5.040 4.792 0.248 RESID 87 (L): C 176.472 176.472 174.245 2.227 RESID 87 (L): CA 53.779 53.779 54.455 -0.676 RESID 87 (L): CB 46.838 46.838 45.749 1.089 RESID 88 (L): N 123.466 123.466 126.469 -3.003 RESID 88 (L): HA 5.022 5.022 4.765 0.257 RESID 88 (L): C 175.197 175.197 175.672 -0.475 RESID 88 (L): CA 54.418 54.418 54.022 0.396 RESID 88 (L): CB 43.450 43.450 44.262 -0.812 RESID 89 (L): N 122.383 122.383 120.023 2.360 RESID 89 (L): HA 5.258 5.258 4.955 0.303 RESID 89 (L): C 174.441 174.441 175.367 -0.926 RESID 89 (L): CA 53.112 53.112 53.044 0.068 RESID 89 (L): CB 45.278 45.278 44.271 1.007 RESID 90 (D): N 121.697 121.697 118.767 2.930 RESID 90 (D): HA 4.740 4.740 4.764 -0.024 RESID 90 (D): C 173.231 173.231 176.737 -3.506 RESID 90 (D): CA 52.036 52.036 53.496 -1.460 RESID 90 (D): CB 41.163 41.163 43.190 -2.027 RESID 91 (E): N 115.424 115.424 117.245 -1.821 RESID 91 (E): HA 3.876 3.876 4.363 -0.487 RESID 91 (E): C 174.565 174.565 176.475 -1.910 RESID 91 (E): CA 58.858 58.858 56.985 1.873 RESID 91 (E): CB 29.024 29.024 30.209 -1.185 RESID 92 (E): N 120.150 120.150 121.127 -0.977 RESID 92 (E): HA 4.333 4.333 4.215 0.118 RESID 92 (E): C 176.392 176.392 175.278 1.114 RESID 92 (E): CA 55.129 55.129 56.768 -1.639 RESID 92 (E): CB 29.653 29.653 30.653 -1.000 RESID 93 (D): N 114.465 114.465 117.463 -2.998 RESID 93 (D): HA 4.083 4.083 4.492 -0.409 RESID 93 (D): C 177.018 177.018 174.037 2.981 RESID 93 (D): CA 56.264 56.264 54.548 1.716 RESID 93 (D): CB 38.709 38.709 39.688 -0.979 RESID 94 (K): N 117.646 117.646 120.764 -3.118 RESID 94 (K): HA 4.355 4.355 4.494 -0.139 RESID 94 (K): C 174.567 174.567 174.612 -0.045 RESID 94 (K): CA 54.374 54.374 55.512 -1.138 RESID 94 (K): CB 32.779 32.779 35.435 -2.656 RESID 95 (I): N 120.647 120.647 123.951 -3.304 RESID 95 (I): HA 4.101 4.101 3.990 0.111 RESID 95 (I): C 174.382 174.382 175.209 -0.827 RESID 95 (I): CA 62.804 62.804 63.033 -0.229 RESID 95 (I): CB 37.148 37.148 37.775 -0.627 RESID 96 (E): N 130.214 130.214 127.691 2.523 RESID 96 (E): HA 3.944 3.944 4.481 -0.537 RESID 96 (E): C 175.325 175.325 175.797 -0.472 RESID 96 (E): CA 56.881 56.881 57.070 -0.189 RESID 96 (E): CB 32.094 32.094 32.726 -0.632 RESID 97 (W): N 114.839 114.839 119.199 -4.360 RESID 97 (W): HA 4.063 4.063 4.924 -0.861 RESID 97 (W): C 177.954 177.954 173.626 4.328 RESID 97 (W): CA 61.057 61.057 56.535 4.522 RESID 97 (W): CB 33.054 33.054 32.507 0.547 RESID 98 (S): N 118.307 118.307 117.704 0.603 RESID 98 (S): HA 4.277 4.277 4.192 0.085 RESID 98 (S): C 181.510 181.510 172.006 9.504 RESID 98 (S): CA 56.580 56.580 56.713 -0.133 RESID 98 (S): CB 67.541 67.541 66.395 1.146 RESID 99 (N): N 114.631 114.631 121.166 -6.535 RESID 99 (N): HA 4.092 4.092 4.346 -0.254 RESID 99 (N): C 174.491 174.491 176.184 -1.693 RESID 99 (N): CA 52.333 52.333 52.433 -0.100 RESID 99 (N): CB 37.774 37.774 38.589 -0.815 RESID 100 (R): N 126.843 126.843 126.926 -0.083 RESID 100 (R): HA 3.827 3.827 3.839 -0.012 RESID 100 (R): C 171.987 171.987 177.953 -5.966 RESID 100 (R): CA 59.612 59.612 58.806 0.806 RESID 100 (R): CB 29.643 29.643 29.725 -0.082 RESID 101 (F): N 119.149 119.149 116.722 2.427 RESID 101 (F): HA 4.165 4.165 4.170 -0.005 RESID 101 (F): C 174.313 174.313 178.088 -3.775 RESID 101 (F): CA 60.946 60.946 60.673 0.273 RESID 101 (F): CB 39.032 39.032 37.657 1.375 RESID 102 (L): N 116.777 116.777 121.116 -4.339 RESID 102 (L): HA 3.647 3.647 4.122 -0.475 RESID 102 (L): C 173.008 173.008 179.001 -5.993 RESID 102 (L): CA 56.602 56.602 58.021 -1.419 RESID 102 (L): CB 41.844 41.844 41.516 0.328 RESID 103 (A): N 119.639 119.639 121.167 -1.528 RESID 103 (A): HA 3.541 3.541 3.898 -0.357 RESID 103 (A): C 171.963 171.963 179.932 -7.969 RESID 103 (A): CA 55.637 55.637 55.084 0.553 RESID 103 (A): CB 16.523 16.523 17.733 -1.210 RESID 104 (A): N 119.079 119.079 120.808 -1.729 RESID 104 (A): HA 3.985 3.985 4.128 -0.143 RESID 104 (A): C 169.499 169.499 178.342 -8.843 RESID 104 (A): CA 54.749 54.749 54.568 0.181 RESID 104 (A): CB 17.144 17.144 18.693 -1.549 RESID 105 (C): N 118.504 118.504 114.782 3.722 RESID 105 (C): HA 3.701 3.701 4.332 -0.631 RESID 105 (C): C 176.022 176.022 174.496 1.526 RESID 105 (C): CA 62.790 62.790 60.757 2.033 RESID 105 (C): CB 25.900 25.900 27.233 -1.333 RESID 106 (F): N 116.125 116.125 120.389 -4.264 RESID 106 (F): HA 4.137 4.137 4.655 -0.518 RESID 106 (F): C 177.692 177.692 174.865 2.827 RESID 106 (F): CA 58.303 58.303 58.174 0.129 RESID 106 (F): CB 39.094 39.094 41.291 -2.197 RESID 107 (K): N 115.617 115.617 117.799 -2.182 RESID 107 (K): HA 3.722 3.722 4.016 -0.294 RESID 107 (K): C 176.265 176.265 175.278 0.987 RESID 107 (K): CA 57.188 57.188 57.093 0.095 RESID 107 (K): CB 29.027 29.027 29.447 -0.420 RESID 108 (E): N 116.373 116.373 119.041 -2.668 RESID 108 (E): HA 4.519 4.519 4.641 -0.122 RESID 108 (E): C 175.306 175.306 175.905 -0.599 RESID 108 (E): CA 53.729 53.729 54.718 -0.989 RESID 108 (E): CB 32.455 32.455 31.948 0.507 RESID 109 (Q): N 119.090 119.090 118.356 0.734 RESID 109 (Q): HA 3.975 3.975 4.531 -0.556 RESID 109 (Q): C 175.008 175.008 175.705 -0.697 RESID 109 (Q): CA 57.342 57.342 56.096 1.246 RESID 109 (Q): CB 29.025 29.025 30.395 -1.370 RESID 110 (T): N 110.698 110.698 112.815 -2.117 RESID 110 (T): HA 4.125 4.125 4.478 -0.353 RESID 110 (T): C 179.886 179.886 173.677 6.209 RESID 110 (T): CA 59.540 59.540 61.558 -2.018 RESID 110 (T): CB 69.412 69.412 69.948 -0.536 RESID 111 (L): N 123.034 123.034 126.485 -3.451 RESID 111 (L): HA 4.104 4.104 4.640 -0.536 RESID 111 (L): C 175.551 175.551 176.213 -0.662 RESID 111 (L): CA 53.274 53.274 55.970 -2.696 RESID 111 (L): CB 42.747 42.747 42.245 0.503 RESID 112 (I): N 118.846 118.846 115.457 3.389 RESID 112 (I): HA 4.124 4.124 4.030 0.094 RESID 112 (I): C 174.318 174.318 176.665 -2.347 RESID 112 (I): CA 64.017 64.017 62.178 1.839 RESID 112 (I): CB 36.839 36.839 37.657 -0.818 RESID 113 (G): N 113.909 113.909 113.215 0.694 RESID 113 (G): C 177.127 177.127 174.885 2.242 RESID 113 (G): CA 44.587 44.587 45.621 -1.034 RESID 114 (R): N 118.621 118.621 120.996 -2.375 RESID 114 (R): HA 4.262 4.262 4.406 -0.144 RESID 114 (R): C 175.263 175.263 175.557 -0.294 RESID 114 (R): CA 54.219 54.219 55.079 -0.860 RESID 114 (R): CB 29.346 29.346 29.937 -0.591 RESID 115 (S): N 116.557 116.557 112.860 3.697 RESID 115 (S): HA 4.571 4.571 4.127 0.444 RESID 115 (S): C 175.578 175.578 173.976 1.602 RESID 115 (S): CA 57.347 57.347 60.154 -2.807 RESID 115 (S): CB 64.319 64.319 62.675 1.644 RESID 116 (L): N 124.170 124.170 122.063 2.107 RESID 116 (L): HA 3.764 3.764 4.456 -0.692 RESID 116 (L): C 173.402 173.402 178.647 -5.245 RESID 116 (L): CA 58.279 58.279 57.011 1.268 RESID 116 (L): CB 41.518 41.518 42.436 -0.918 RESID 117 (A): N 117.646 117.646 122.330 -4.684 RESID 117 (A): HA 3.943 3.943 4.200 -0.257 RESID 117 (A): C 173.010 173.010 179.319 -6.309 RESID 117 (A): CA 54.529 54.529 54.591 -0.062 RESID 117 (A): CB 17.776 17.776 18.476 -0.700 RESID 118 (E): N 114.327 114.327 118.168 -3.841 RESID 118 (E): HA 3.914 3.914 4.065 -0.151 RESID 118 (E): C 174.071 174.071 178.530 -4.459 RESID 118 (E): CA 57.642 57.642 58.557 -0.915 RESID 118 (E): CB 29.664 29.664 29.411 0.253 RESID 119 (L): N 118.941 118.941 118.722 0.219 RESID 119 (L): HA 4.031 4.031 4.159 -0.128 RESID 119 (L): C 173.633 173.633 177.708 -4.075 RESID 119 (L): CA 56.088 56.088 56.796 -0.708 RESID 119 (L): CB 42.156 42.156 42.779 -0.623 RESID 120 (S): N 111.498 111.498 110.790 0.708 RESID 120 (S): HA 4.468 4.468 4.695 -0.227 RESID 120 (S): C 178.141 178.141 173.956 4.185 RESID 120 (S): CA 57.183 57.183 57.181 0.002 RESID 120 (S): CB 62.333 62.333 65.685 -3.352 RESID 121 (E): N 131.328 131.328 124.980 6.348 RESID 121 (E): HA 4.191 4.191 4.319 -0.128 RESID 121 (E): C 174.777 174.777 176.322 -1.545 RESID 121 (E): CA 61.315 61.315 60.792 0.523 RESID 121 (E): CB 26.213 26.213 28.109 -1.896 RESID 122 (P): HA 4.265 4.265 4.220 0.045 RESID 122 (P): C 170.954 170.954 178.470 -7.516 RESID 122 (P): CA 65.955 65.955 65.825 0.130 RESID 122 (P): CB 31.211 31.211 31.178 0.033 RESID 123 (L): N 119.401 119.401 114.435 4.966 RESID 123 (L): HA 4.101 4.101 4.683 -0.582 RESID 123 (L): C 173.554 173.554 178.123 -4.569 RESID 123 (L): CA 57.523 57.523 55.880 1.643 RESID 123 (L): CB 41.526 41.526 40.191 1.335 RESID 124 (A): N 121.144 121.144 123.867 -2.723 RESID 124 (A): HA 3.842 3.842 3.898 -0.056 RESID 124 (A): C 171.575 171.575 178.995 -7.420 RESID 124 (A): CA 55.164 55.164 54.997 0.167 RESID 124 (A): CB 17.152 17.152 18.095 -0.943 RESID 125 (A): N 120.159 120.159 119.887 0.272 RESID 125 (A): HA 4.027 4.027 4.112 -0.085 RESID 125 (A): C 171.323 171.323 179.262 -7.939 RESID 125 (A): CA 55.027 55.027 54.577 0.450 RESID 125 (A): CB 17.780 17.780 18.409 -0.629 RESID 126 (F): N 120.312 120.312 119.159 1.153 RESID 126 (F): HA 4.350 4.350 4.199 0.151 RESID 126 (F): C 172.340 172.340 176.614 -4.274 RESID 126 (F): CA 59.688 59.688 60.079 -0.391 RESID 126 (F): CB 38.529 38.529 39.292 -0.763 RESID 127 (V): N 121.151 121.151 115.664 5.487 RESID 127 (V): HA 3.857 3.857 3.175 0.682 RESID 127 (V): C 173.636 173.636 176.590 -2.954 RESID 127 (V): CA 67.314 67.314 64.947 2.368 RESID 127 (V): CB 31.524 31.524 31.291 0.233 RESID 128 (K): N 117.805 117.805 117.147 0.658 RESID 128 (K): HA 4.003 4.003 4.177 -0.174 RESID 128 (K): C 173.013 173.013 177.495 -4.482 RESID 128 (K): CA 58.747 58.747 57.532 1.215 RESID 128 (K): CB 32.781 32.781 31.867 0.914 RESID 129 (K): N 114.806 114.806 116.925 -2.119 RESID 129 (K): HA 4.409 4.409 4.400 0.009 RESID 129 (K): C 173.960 173.960 176.942 -2.982 RESID 129 (K): CA 55.931 55.931 56.218 -0.287 RESID 129 (K): CB 33.711 33.711 34.626 -0.915 RESID 130 (G): N 108.257 108.257 107.773 0.484 RESID 130 (G): C 177.883 177.883 174.907 2.976 RESID 130 (G): CA 45.951 45.951 45.825 0.126 RESID 131 (K): N 118.403 118.403 120.528 -2.125 RESID 131 (K): HA 4.346 4.346 4.536 -0.190 RESID 131 (K): C 174.687 174.687 176.373 -1.686 RESID 131 (K): CA 55.933 55.933 55.965 -0.032 RESID 131 (K): CB 33.088 33.088 30.578 2.510 RESID 132 (T): N 109.896 109.896 114.184 -4.288 RESID 132 (T): HA 4.775 4.775 4.399 0.376 RESID 132 (T): C 177.198 177.198 172.862 4.336 RESID 132 (T): CA 59.700 59.700 61.586 -1.885 RESID 132 (T): CB 70.737 70.737 69.133 1.604 RESID 133 (D): N 118.747 118.747 119.726 -0.979 RESID 133 (D): HA 4.581 4.581 5.252 -0.671 RESID 133 (D): C 176.721 176.721 175.144 1.577 RESID 133 (D): CA 54.534 54.534 54.575 -0.041 RESID 133 (D): CB 41.242 41.242 42.888 -1.646 RESID 134 (E): N 117.141 117.141 119.538 -2.397 RESID 134 (E): HA 5.786 5.786 5.214 0.572 RESID 134 (E): C 176.579 176.579 175.014 1.565 RESID 134 (E): CA 54.056 54.056 54.931 -0.875 RESID 134 (E): CB 33.717 33.717 32.897 0.820 RESID 135 (E): N 123.978 123.978 124.655 -0.677 RESID 135 (E): HA 4.278 4.278 4.461 -0.183 RESID 135 (E): C 177.954 177.954 174.383 3.571 RESID 135 (E): CA 54.672 54.672 54.927 -0.255 RESID 135 (E): CB 32.437 32.437 32.944 -0.507 RESID 136 (I): N 123.400 123.400 122.380 1.020 RESID 136 (I): HA 4.845 4.845 4.803 0.042 RESID 136 (I): C 175.277 175.277 175.697 -0.420 RESID 136 (I): CA 59.666 59.666 59.862 -0.196 RESID 136 (I): CB 37.779 37.779 37.140 0.639 RESID 137 (I): N 124.147 124.147 124.278 -0.131 RESID 137 (I): HA 4.459 4.459 4.563 -0.104 RESID 137 (I): C 178.213 178.213 174.635 3.578 RESID 137 (I): CA 58.419 58.419 59.421 -1.002 RESID 137 (I): CB 41.482 41.482 39.230 2.252 RESID 138 (E): N 123.131 123.131 120.481 2.650 RESID 138 (E): HA 4.842 4.842 5.042 -0.200 RESID 138 (E): C 175.886 175.886 174.750 1.136 RESID 138 (E): CA 54.813 54.813 55.269 -0.456 RESID 138 (E): CB 30.593 30.593 32.951 -2.358 RESID 139 (L): N 127.065 127.065 125.473 1.592 RESID 139 (L): HA 4.475 4.475 4.616 -0.141 RESID 139 (L): C 175.572 175.572 175.877 -0.305 RESID 139 (L): CA 53.436 53.436 54.730 -1.294 RESID 139 (L): CB 44.018 44.018 45.581 -1.563 RESID 140 (N): N 124.873 124.873 120.554 4.319 RESID 140 (N): HA 4.211 4.211 4.231 -0.020 RESID 140 (N): C 176.196 176.196 175.334 0.862 RESID 140 (N): CA 53.930 53.930 53.892 0.038 RESID 140 (N): CB 37.465 37.465 38.140 -0.675 RESID 141 (G): N 103.812 103.812 101.910 1.902 RESID 141 (G): C 177.768 177.768 173.520 4.248 RESID 141 (G): CA 45.150 45.150 44.920 0.230 RESID 142 (K): N 121.425 121.425 120.900 0.525 RESID 142 (K): HA 4.530 4.530 5.151 -0.621 RESID 142 (K): C 176.264 176.264 175.920 0.344 RESID 142 (K): CA 54.161 54.161 53.537 0.624 RESID 142 (K): CB 34.334 34.334 35.013 -0.679 RESID 143 (Q): N 122.931 122.931 120.064 2.867 RESID 143 (Q): HA 4.591 4.591 4.583 0.008 RESID 143 (Q): C 176.634 176.634 175.365 1.269 RESID 143 (Q): CA 55.477 55.477 55.441 0.036 RESID 143 (Q): CB 29.327 29.327 29.535 -0.208 RESID 144 (L): N 123.047 123.047 123.372 -0.325 RESID 144 (L): HA 5.070 5.070 4.945 0.125 RESID 144 (L): C 176.567 176.567 174.863 1.704 RESID 144 (L): CA 53.111 53.111 53.925 -0.814 RESID 144 (L): CB 45.299 45.299 44.832 0.467 RESID 145 (K): N 122.967 122.967 126.519 -3.552 RESID 145 (K): HA 4.711 4.711 4.686 0.025 RESID 145 (K): C 176.739 176.739 175.741 0.998 RESID 145 (K): CA 55.061 55.061 55.465 -0.404 RESID 145 (K): CB 33.769 33.769 32.887 0.882 RESID 146 (V): N 127.949 127.949 119.007 8.942 RESID 146 (V): HA 4.935 4.935 5.036 -0.101 RESID 146 (V): C 176.764 176.764 174.105 2.659 RESID 146 (V): CA 59.242 59.242 60.330 -1.088 RESID 146 (V): CB 33.412 33.412 34.538 -1.126 RESID 147 (I): N 124.038 124.038 124.858 -0.820 RESID 147 (I): HA 5.145 5.145 5.010 0.135 RESID 147 (I): C 175.859 175.859 174.359 1.500 RESID 147 (I): CA 59.507 59.507 59.865 -0.358 RESID 147 (I): CB 40.885 40.885 40.752 0.133 RESID 148 (V): N 124.782 124.782 121.781 3.001 RESID 148 (V): HA 4.847 4.847 4.604 0.243 RESID 148 (V): C 178.007 178.007 173.867 4.140 RESID 148 (V): CA 58.433 58.433 59.325 -0.892 RESID 148 (V): CB 34.657 34.657 35.350 -0.693 RESID 149 (H): N 126.936 126.936 122.716 4.220 RESID 149 (H): HA 4.544 4.544 5.296 -0.752 RESID 149 (H): C 175.703 175.703 176.461 -0.758 RESID 149 (H): CA 54.595 54.595 54.780 -0.185 RESID 149 (H): CB 30.270 30.270 30.940 -0.670 RESID 150 (R): N 120.892 120.892 120.776 0.116 RESID 150 (R): HA 4.284 4.284 4.275 0.009 RESID 150 (R): C 174.935 174.935 177.041 -2.106 RESID 150 (R): CA 55.626 55.626 57.982 -2.356 RESID 150 (R): CB 30.270 30.270 30.851 -0.581 RESID 151 (H): N 120.898 120.898 119.412 1.486 RESID 151 (H): HA 4.156 4.156 4.635 -0.479 RESID 151 (H): C 173.887 173.887 174.909 -1.022 RESID 151 (H): CA 60.434 60.434 55.532 4.902 RESID 151 (H): CB 37.774 37.774 29.502 8.273 RESID 152 (E): N 117.568 117.568 116.691 0.877 RESID 152 (E): HA 3.729 3.729 3.914 -0.185 RESID 152 (E): C 174.812 174.812 175.548 -0.736 RESID 152 (E): CA 58.915 58.915 57.732 1.183 RESID 152 (E): CB 28.352 28.352 28.032 0.320 RESID 153 (R): N 115.866 115.866 117.875 -2.009 RESID 153 (R): HA 4.217 4.217 4.395 -0.178 RESID 153 (R): C 177.120 177.120 176.491 0.629 RESID 153 (R): CA 57.048 57.048 56.468 0.580 RESID 153 (R): CB 29.518 29.518 30.882 -1.364 RESID 154 (L): N 117.943 117.943 120.073 -2.130 RESID 154 (L): HA 3.546 3.546 4.521 -0.975 RESID 154 (L): C 178.007 178.007 176.208 1.799 RESID 154 (L): CA 56.701 56.701 53.561 3.140 RESID 154 (L): CB 47.152 47.152 41.911 5.241 RESID 155 (L): N 118.156 118.156 119.018 -0.862 RESID 155 (L): HA 5.133 5.133 4.515 0.618 RESID 155 (L): C 177.004 177.004 175.403 1.601 RESID 155 (L): CA 53.869 53.869 54.166 -0.297 RESID 155 (L): CB 46.823 46.823 42.634 4.189 RESID 156 (Y): N 123.796 123.796 116.678 7.118 RESID 156 (Y): HA 5.161 5.161 4.599 0.562 RESID 156 (Y): C 176.637 176.637 172.889 3.748 RESID 156 (Y): CA 54.636 54.636 55.950 -1.314 RESID 156 (Y): CB 45.501 45.501 40.376 5.125 RESID 157 (F): N 119.284 119.284 115.817 3.467 RESID 157 (F): HA 5.414 5.414 5.652 -0.238 RESID 157 (F): C 176.637 176.637 174.380 2.257 RESID 157 (F): CA 55.599 55.599 56.175 -0.576 RESID 157 (F): CB 42.288 42.288 42.748 -0.461 RESID 158 (F): N 120.293 120.293 114.778 5.515 RESID 158 (F): HA 4.816 4.816 5.248 -0.432 RESID 158 (F): C 176.520 176.520 173.359 3.161 RESID 158 (F): CA 56.546 56.546 55.937 0.610 RESID 158 (F): CB 42.288 42.288 41.213 1.075 RESID 159 (D): N 121.388 121.388 119.478 1.910 RESID 159 (D): HA 4.823 4.823 5.519 -0.696 RESID 159 (D): C 174.629 174.629 175.971 -1.342 RESID 159 (D): CA 54.865 54.865 53.307 1.558 RESID 159 (D): CB 41.212 41.212 44.434 -3.222 RESID 160 (V): N 120.402 120.402 118.246 2.156 RESID 160 (V): HA 4.180 4.180 4.555 -0.375 RESID 160 (V): C 175.962 175.962 175.784 0.178 RESID 160 (V): CA 62.061 62.061 60.514 1.547 RESID 160 (V): CB 32.154 32.154 31.872 0.282 N HA C CA CB H RESID 51 (S): ----- -0.292 -0.160 ----- 1.762 ----- RESID 52 (H): -2.991 -0.071 -0.352 -1.135 -1.442 ----- RESID 53 (M): -2.129 0.197 -1.364 -3.115 -0.768 ----- RESID 54 (R): 5.612 -0.003 -1.909 0.998 -0.474 ----- RESID 55 (S): 1.715 0.170 0.062 -0.112 -1.237 ----- RESID 56 (L): 2.038 -0.400 0.456 1.114 -0.797 ----- RESID 57 (H): 3.585 0.207 -4.008 -2.042 11.862 ----- RESID 58 (K): 0.394 0.558 -4.557 0.638 6.610 ----- RESID 59 (E): 2.708 -0.140 -5.982 -0.600 3.364 ----- RESID 60 (L): -2.752 -0.361 -5.593 -0.321 0.379 ----- RESID 61 (Q): 2.263 0.090 -5.448 0.918 -0.052 ----- RESID 62 (Q): 1.832 -0.261 -4.181 0.992 -0.942 ----- RESID 63 (Y): -0.380 -0.376 -4.817 0.213 -0.617 ----- RESID 64 (I): -2.007 -0.385 -1.442 1.572 1.500 ----- RESID 65 (S): 1.139 0.025 -2.719 -1.682 4.217 ----- RESID 66 (N): -2.081 -0.408 -1.632 4.877 0.410 ----- RESID 67 (L): 1.793 -0.785 -2.674 2.338 0.481 ----- RESID 68 (S): 3.268 -0.610 -3.196 1.041 0.237 ----- RESID 69 (Y): -7.686 -0.314 -3.248 1.129 -0.985 ----- RESID 70 (R): 0.117 -0.303 -2.459 6.554 1.147 ----- RESID 71 (V): 3.601 0.244 -0.080 -3.028 2.473 ----- RESID 72 (K): -0.744 0.136 -2.301 -0.022 -1.779 ----- RESID 73 (K): 1.898 0.749 -5.220 2.566 -2.983 ----- RESID 74 (V): 3.185 0.120 -2.813 -6.255 0.715 ----- RESID 75 (S): 1.706 -0.439 0.641 3.702 1.138 ----- RESID 76 (E): 2.482 -0.378 -2.222 0.292 0.279 ----- RESID 77 (E): -0.133 -0.312 -1.631 1.827 -1.751 ----- RESID 78 (A): 2.567 0.139 -2.905 0.020 0.711 ----- RESID 79 (L): -3.926 -0.101 -3.014 0.244 1.387 ----- RESID 80 (M): -3.725 -0.239 -0.306 0.326 -1.703 ----- RESID 81 (Q): -0.362 -0.133 2.707 -0.998 1.875 ----- RESID 82 (M): 3.796 -1.135 3.725 0.036 -0.903 ----- RESID 83 (P): ----- -0.457 -1.435 -0.280 -0.686 ----- RESID 84 (I): -11.828 0.167 -0.015 0.198 0.962 ----- RESID 85 (G): 0.640 ----- 8.797 0.729 ----- ----- RESID 86 (I): -2.320 0.221 4.824 -0.314 0.036 ----- RESID 87 (L): -3.282 0.248 2.227 -0.676 1.089 ----- RESID 88 (L): -3.003 0.257 -0.475 0.396 -0.812 ----- RESID 89 (L): 2.360 0.303 -0.926 0.068 1.007 ----- RESID 90 (D): 2.930 -0.024 -3.506 -1.460 -2.027 ----- RESID 91 (E): -1.821 -0.487 -1.910 1.873 -1.185 ----- RESID 92 (E): -0.977 0.118 1.114 -1.639 -1.000 ----- RESID 93 (D): -2.998 -0.409 2.981 1.716 -0.979 ----- RESID 94 (K): -3.118 -0.139 -0.045 -1.138 -2.656 ----- RESID 95 (I): -3.304 0.111 -0.827 -0.229 -0.627 ----- RESID 96 (E): 2.523 -0.537 -0.472 -0.189 -0.632 ----- RESID 97 (W): -4.360 -0.861 4.328 4.522 0.547 ----- RESID 98 (S): 0.603 0.085 9.504 -0.133 1.146 ----- RESID 99 (N): -6.535 -0.254 -1.693 -0.100 -0.815 ----- RESID 100 (R): -0.083 -0.012 -5.966 0.806 -0.082 ----- RESID 101 (F): 2.427 -0.005 -3.775 0.273 1.375 ----- RESID 102 (L): -4.339 -0.475 -5.993 -1.419 0.328 ----- RESID 103 (A): -1.528 -0.357 -7.969 0.553 -1.210 ----- RESID 104 (A): -1.729 -0.143 -8.843 0.181 -1.549 ----- RESID 105 (C): 3.722 -0.631 1.526 2.033 -1.333 ----- RESID 106 (F): -4.264 -0.518 2.827 0.129 -2.197 ----- RESID 107 (K): -2.182 -0.294 0.987 0.095 -0.420 ----- RESID 108 (E): -2.668 -0.122 -0.599 -0.989 0.507 ----- RESID 109 (Q): 0.734 -0.556 -0.697 1.246 -1.370 ----- RESID 110 (T): -2.117 -0.353 6.209 -2.018 -0.536 ----- RESID 111 (L): -3.451 -0.536 -0.662 -2.696 0.503 ----- RESID 112 (I): 3.389 0.094 -2.347 1.839 -0.818 ----- RESID 113 (G): 0.694 ----- 2.242 -1.034 ----- ----- RESID 114 (R): -2.375 -0.144 -0.294 -0.860 -0.591 ----- RESID 115 (S): 3.697 0.444 1.602 -2.807 1.644 ----- RESID 116 (L): 2.107 -0.692 -5.245 1.268 -0.918 ----- RESID 117 (A): -4.684 -0.257 -6.309 -0.062 -0.700 ----- RESID 118 (E): -3.841 -0.151 -4.459 -0.915 0.253 ----- RESID 119 (L): 0.219 -0.128 -4.075 -0.708 -0.623 ----- RESID 120 (S): 0.708 -0.227 4.185 0.002 -3.352 ----- RESID 121 (E): 6.348 -0.128 -1.545 0.523 -1.896 ----- RESID 122 (P): ----- 0.045 -7.516 0.130 0.033 ----- RESID 123 (L): 4.966 -0.582 -4.569 1.643 1.335 ----- RESID 124 (A): -2.723 -0.056 -7.420 0.167 -0.943 ----- RESID 125 (A): 0.272 -0.085 -7.939 0.450 -0.629 ----- RESID 126 (F): 1.153 0.151 -4.274 -0.391 -0.763 ----- RESID 127 (V): 5.487 0.682 -2.954 2.368 0.233 ----- RESID 128 (K): 0.658 -0.174 -4.482 1.215 0.914 ----- RESID 129 (K): -2.119 0.009 -2.982 -0.287 -0.915 ----- RESID 130 (G): 0.484 ----- 2.976 0.126 ----- ----- RESID 131 (K): -2.125 -0.190 -1.686 -0.032 2.510 ----- RESID 132 (T): -4.288 0.376 4.336 -1.885 1.604 ----- RESID 133 (D): -0.979 -0.671 1.577 -0.041 -1.646 ----- RESID 134 (E): -2.397 0.572 1.565 -0.875 0.820 ----- RESID 135 (E): -0.677 -0.183 3.571 -0.255 -0.507 ----- RESID 136 (I): 1.020 0.042 -0.420 -0.196 0.639 ----- RESID 137 (I): -0.131 -0.104 3.578 -1.002 2.252 ----- RESID 138 (E): 2.650 -0.200 1.136 -0.456 -2.358 ----- RESID 139 (L): 1.592 -0.141 -0.305 -1.294 -1.563 ----- RESID 140 (N): 4.319 -0.020 0.862 0.038 -0.675 ----- RESID 141 (G): 1.902 ----- 4.248 0.230 ----- ----- RESID 142 (K): 0.525 -0.621 0.344 0.624 -0.679 ----- RESID 143 (Q): 2.867 0.008 1.269 0.036 -0.208 ----- RESID 144 (L): -0.325 0.125 1.704 -0.814 0.467 ----- RESID 145 (K): -3.552 0.025 0.998 -0.404 0.882 ----- RESID 146 (V): 8.942 -0.101 2.659 -1.088 -1.126 ----- RESID 147 (I): -0.820 0.135 1.500 -0.358 0.133 ----- RESID 148 (V): 3.001 0.243 4.140 -0.892 -0.693 ----- RESID 149 (H): 4.220 -0.752 -0.758 -0.185 -0.670 ----- RESID 150 (R): 0.116 0.009 -2.106 -2.356 -0.581 ----- RESID 151 (H): 1.486 -0.479 -1.022 4.902 8.273 ----- RESID 152 (E): 0.877 -0.185 -0.736 1.183 0.320 ----- RESID 153 (R): -2.009 -0.178 0.629 0.580 -1.364 ----- RESID 154 (L): -2.130 -0.975 1.799 3.140 5.241 ----- RESID 155 (L): -0.862 0.618 1.601 -0.297 4.189 ----- RESID 156 (Y): 7.118 0.562 3.748 -1.314 5.125 ----- RESID 157 (F): 3.467 -0.238 2.257 -0.576 -0.461 ----- RESID 158 (F): 5.515 -0.432 3.161 0.610 1.075 ----- RESID 159 (D): 1.910 -0.696 -1.342 1.558 -3.222 ----- RESID 160 (V): 2.156 -0.375 0.178 1.547 0.282 ----- DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 107 Average Difference: -0.137 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 111 Average Difference: 0.142 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 3.549 ppm Count: 110 Average Difference: 0.782 +/- 3.477 ppm DATA CS_STAT_INFO CA RMS: 1.698 ppm Count: 110 Average Difference: -0.135 +/- 1.700 ppm DATA CS_STAT_INFO CB RMS: 2.189 ppm Count: 106 Average Difference: -0.206 +/- 2.189 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 50 (G): CA 43.203 43.203 45.053 -1.850 RESID 51 (S): HA 4.427 4.427 4.761 -0.334 RESID 51 (S): C 175.030 175.030 174.850 0.180 RESID 51 (S): CB 65.024 65.024 62.370 2.654 RESID 52 (H): N 125.056 125.056 126.584 -1.528 RESID 52 (H): HA 4.305 4.305 4.256 0.049 RESID 52 (H): C 176.938 176.938 177.430 -0.492 RESID 52 (H): CA 57.753 57.753 58.947 -1.194 RESID 52 (H): CB 28.572 28.572 29.565 -0.993 RESID 53 (M): N 116.484 116.484 118.764 -2.280 RESID 53 (M): HA 4.286 4.286 4.116 0.170 RESID 53 (M): C 174.822 174.822 176.625 -1.803 RESID 53 (M): CA 55.758 55.758 59.202 -3.444 RESID 53 (M): CB 31.840 31.840 32.688 -0.848 RESID 54 (R): N 121.322 121.322 116.092 5.230 RESID 54 (R): HA 4.234 4.234 4.004 0.230 RESID 54 (R): C 174.282 174.282 176.011 -1.729 RESID 54 (R): CA 57.079 57.079 55.862 1.216 RESID 54 (R): CB 30.277 30.277 30.178 0.099 RESID 55 (S): N 116.143 116.143 114.804 1.339 RESID 55 (S): HA 4.441 4.441 4.309 0.132 RESID 55 (S): C 174.716 174.716 174.782 -0.066 RESID 55 (S): CA 59.553 59.553 61.043 -1.490 RESID 55 (S): CB 62.792 62.792 63.689 -0.897 RESID 56 (L): N 121.161 121.161 118.000 3.161 RESID 56 (L): HA 3.960 3.960 4.511 -0.551 RESID 56 (L): C 177.095 177.095 177.267 -0.172 RESID 56 (L): CA 55.997 55.997 55.301 0.696 RESID 56 (L): CB 41.818 41.818 43.396 -1.578 RESID 57 (H): N 118.884 118.884 115.411 3.473 RESID 57 (H): HA 4.145 4.145 4.005 0.140 RESID 57 (H): C 172.709 172.709 176.518 -3.809 RESID 57 (H): CA 57.696 57.696 59.347 -1.651 RESID 57 (H): CB 39.435 39.435 27.778 11.657 RESID 58 (K): N 120.881 120.881 121.069 -0.188 RESID 58 (K): HA 4.378 4.378 3.884 0.494 RESID 58 (K): C 173.890 173.890 177.955 -4.065 RESID 58 (K): CA 60.623 60.623 59.755 0.868 RESID 58 (K): CB 39.035 39.035 32.448 6.587 RESID 59 (E): N 121.154 121.154 118.563 2.591 RESID 59 (E): HA 3.899 3.899 4.069 -0.170 RESID 59 (E): C 173.070 173.070 179.229 -6.159 RESID 59 (E): CA 58.790 58.790 59.476 -0.686 RESID 59 (E): CB 31.855 31.855 28.317 3.538 RESID 60 (L): N 118.394 118.394 121.444 -3.050 RESID 60 (L): HA 3.741 3.741 4.082 -0.341 RESID 60 (L): C 173.459 173.459 178.778 -5.319 RESID 60 (L): CA 57.566 57.566 58.175 -0.609 RESID 60 (L): CB 41.827 41.827 41.441 0.386 RESID 61 (Q): N 117.901 117.901 115.999 1.902 RESID 61 (Q): HA 3.980 3.980 3.949 0.031 RESID 61 (Q): C 172.372 172.372 178.176 -5.804 RESID 61 (Q): CA 58.873 58.873 58.588 0.285 RESID 61 (Q): CB 28.095 28.095 28.266 -0.171 RESID 62 (Q): N 119.649 119.649 118.749 0.900 RESID 62 (Q): HA 3.931 3.931 4.128 -0.197 RESID 62 (Q): C 173.698 173.698 178.100 -4.402 RESID 62 (Q): CA 58.753 58.753 58.920 -0.167 RESID 62 (Q): CB 28.087 28.087 28.847 -0.760 RESID 63 (Y): N 121.542 121.542 121.031 0.511 RESID 63 (Y): HA 3.861 3.861 4.310 -0.449 RESID 63 (Y): C 173.015 173.015 177.987 -4.972 RESID 63 (Y): CA 61.045 61.045 61.118 -0.073 RESID 63 (Y): CB 38.089 38.089 39.116 -1.027 RESID 64 (I): N 112.417 112.417 114.612 -2.195 RESID 64 (I): HA 3.726 3.726 4.283 -0.557 RESID 64 (I): C 173.624 173.624 175.181 -1.557 RESID 64 (I): CA 61.881 61.881 60.601 1.280 RESID 64 (I): CB 37.454 37.454 36.224 1.230 RESID 65 (S): N 119.775 119.775 118.327 1.448 RESID 65 (S): HA 4.355 4.355 4.304 0.051 RESID 65 (S): C 172.984 172.984 175.619 -2.635 RESID 65 (S): CA 57.994 57.994 59.671 -1.677 RESID 65 (S): CB 68.024 68.024 63.703 4.321 RESID 66 (N): N 117.674 117.674 119.187 -1.513 RESID 66 (N): HA 4.046 4.046 4.433 -0.387 RESID 66 (N): C 174.252 174.252 175.724 -1.472 RESID 66 (N): CA 59.436 59.436 55.011 4.425 RESID 66 (N): CB 38.394 38.394 37.974 0.420 RESID 67 (L): N 120.897 120.897 118.490 2.407 RESID 67 (L): HA 3.874 3.874 4.500 -0.625 RESID 67 (L): C 173.749 173.749 176.401 -2.652 RESID 67 (L): CA 55.994 55.994 54.325 1.669 RESID 67 (L): CB 42.326 42.326 41.564 0.762 RESID 68 (S): N 120.200 120.200 116.443 3.757 RESID 68 (S): HA 3.821 3.821 4.429 -0.608 RESID 68 (S): C 172.589 172.589 175.579 -2.990 RESID 68 (S): CA 59.259 59.259 58.034 1.225 RESID 68 (S): CB 64.953 64.953 64.927 0.026 RESID 69 (Y): N 117.648 117.648 125.577 -7.929 RESID 69 (Y): HA 3.996 3.996 4.311 -0.315 RESID 69 (Y): C 173.032 173.032 176.567 -3.535 RESID 69 (Y): CA 61.872 61.872 60.213 1.659 RESID 69 (Y): CB 37.464 37.464 38.419 -0.955 RESID 70 (R): N 117.406 117.406 118.338 -0.932 RESID 70 (R): HA 3.840 3.840 4.235 -0.395 RESID 70 (R): C 174.164 174.164 176.543 -2.379 RESID 70 (R): CA 64.150 64.150 57.676 6.474 RESID 70 (R): CB 31.209 31.209 30.271 0.938 RESID 71 (V): N 116.493 116.493 114.851 1.642 RESID 71 (V): HA 4.030 4.030 3.945 0.085 RESID 71 (V): C 173.794 173.794 174.055 -0.261 RESID 71 (V): CA 59.833 59.833 63.106 -3.273 RESID 71 (V): CB 31.231 31.231 29.420 1.811 RESID 72 (K): N 119.695 119.695 123.990 -4.295 RESID 72 (K): HA 4.309 4.309 4.208 0.101 RESID 72 (K): C 174.819 174.819 177.058 -2.239 RESID 72 (K): CA 55.259 55.259 55.440 -0.181 RESID 72 (K): CB 33.096 33.096 34.848 -1.752 RESID 73 (K): N 123.424 123.424 122.352 1.072 RESID 73 (K): HA 4.846 4.846 4.125 0.721 RESID 73 (K): C 171.875 171.875 176.522 -4.647 RESID 73 (K): CA 60.911 60.911 58.228 2.683 RESID 73 (K): CB 29.155 29.155 32.250 -3.095 RESID 74 (V): N 121.871 121.871 115.135 6.736 RESID 74 (V): HA 4.116 4.116 3.707 0.409 RESID 74 (V): C 173.612 173.612 175.844 -2.232 RESID 74 (V): CA 57.425 57.425 63.879 -6.454 RESID 74 (V): CB 31.844 31.844 31.234 0.610 RESID 75 (S): N 116.891 116.891 114.491 2.400 RESID 75 (S): HA 3.849 3.849 4.288 -0.439 RESID 75 (S): C 176.270 176.270 173.991 2.279 RESID 75 (S): CA 64.966 64.966 59.950 5.016 RESID 75 (S): CB 64.269 64.269 61.761 2.508 RESID 76 (E): N 121.522 121.522 120.483 1.039 RESID 76 (E): HA 4.062 4.062 4.430 -0.368 RESID 76 (E): C 173.825 173.825 177.544 -3.719 RESID 76 (E): CA 57.590 57.590 57.851 -0.261 RESID 76 (E): CB 29.706 29.706 30.952 -1.246 RESID 77 (E): N 119.811 119.811 117.782 2.029 RESID 77 (E): HA 4.086 4.086 4.532 -0.446 RESID 77 (E): C 174.508 174.508 175.725 -1.217 RESID 77 (E): CA 57.490 57.490 55.472 2.018 RESID 77 (E): CB 29.340 29.340 31.276 -1.935 RESID 78 (A): N 124.707 124.707 121.691 3.016 RESID 78 (A): HA 4.179 4.179 3.983 0.196 RESID 78 (A): C 173.519 173.519 175.878 -2.359 RESID 78 (A): CA 52.664 52.664 52.673 -0.009 RESID 78 (A): CB 18.387 18.387 18.535 -0.148 RESID 79 (L): N 119.934 119.934 121.012 -1.078 RESID 79 (L): HA 4.211 4.211 4.466 -0.255 RESID 79 (L): C 173.511 173.511 176.826 -3.315 RESID 79 (L): CA 55.181 55.181 54.969 0.212 RESID 79 (L): CB 42.680 42.680 41.431 1.249 RESID 80 (M): N 118.653 118.653 120.485 -1.832 RESID 80 (M): HA 4.311 4.311 4.604 -0.293 RESID 80 (M): C 175.210 175.210 176.394 -1.184 RESID 80 (M): CA 56.107 56.107 55.939 0.168 RESID 80 (M): CB 31.836 31.836 33.369 -1.533 RESID 81 (Q): N 117.358 117.358 115.514 1.844 RESID 81 (Q): HA 4.303 4.303 4.318 -0.015 RESID 81 (Q): C 177.007 177.007 175.107 1.900 RESID 81 (Q): CA 54.761 54.761 55.736 -0.975 RESID 81 (Q): CB 30.584 30.584 28.869 1.715 RESID 82 (M): N 120.142 120.142 121.912 -1.770 RESID 82 (M): HA 3.803 3.803 4.757 -0.954 RESID 82 (M): C 177.441 177.441 174.550 2.891 RESID 82 (M): CA 53.413 53.413 52.366 1.047 RESID 82 (M): CB 31.544 31.544 31.300 0.244 RESID 83 (P): HA 4.086 4.086 4.435 -0.349 RESID 83 (P): C 175.006 175.006 176.449 -1.443 RESID 83 (P): CA 62.961 62.961 62.945 0.016 RESID 83 (P): CB 31.267 31.267 31.882 -0.615 RESID 84 (I): N 112.416 112.416 122.173 -9.757 RESID 84 (I): HA 4.314 4.314 4.005 0.309 RESID 84 (I): C 174.211 174.211 175.149 -0.938 RESID 84 (I): CA 60.607 60.607 61.649 -1.042 RESID 84 (I): CB 39.018 39.018 38.366 0.652 RESID 85 (G): N 105.966 105.966 106.902 -0.936 RESID 85 (G): C 181.257 181.257 172.269 8.988 RESID 85 (G): CA 45.769 45.769 44.296 1.473 RESID 86 (I): N 120.888 120.888 124.391 -3.503 RESID 86 (I): HA 5.295 5.295 4.864 0.431 RESID 86 (I): C 178.698 178.698 173.956 4.742 RESID 86 (I): CA 59.512 59.512 60.212 -0.700 RESID 86 (I): CB 42.768 42.768 42.072 0.696 RESID 87 (L): N 121.854 121.854 126.166 -4.312 RESID 87 (L): HA 5.040 5.040 4.939 0.101 RESID 87 (L): C 176.472 176.472 174.218 2.254 RESID 87 (L): CA 53.779 53.779 54.071 -0.291 RESID 87 (L): CB 46.838 46.838 46.178 0.660 RESID 88 (L): N 123.466 123.466 125.357 -1.891 RESID 88 (L): HA 5.022 5.022 4.744 0.278 RESID 88 (L): C 175.197 175.197 175.320 -0.123 RESID 88 (L): CA 54.418 54.418 54.268 0.150 RESID 88 (L): CB 43.450 43.450 44.742 -1.292 RESID 89 (L): N 122.383 122.383 119.674 2.709 RESID 89 (L): HA 5.258 5.258 4.974 0.284 RESID 89 (L): C 174.441 174.441 175.287 -0.846 RESID 89 (L): CA 53.112 53.112 53.070 0.042 RESID 89 (L): CB 45.278 45.278 44.081 1.197 RESID 90 (D): N 121.697 121.697 119.266 2.431 RESID 90 (D): HA 4.740 4.740 4.835 -0.095 RESID 90 (D): C 173.231 173.231 176.285 -3.054 RESID 90 (D): CA 52.036 52.036 54.275 -2.239 RESID 90 (D): CB 41.163 41.163 41.754 -0.591 RESID 91 (E): N 115.424 115.424 117.420 -1.996 RESID 91 (E): HA 3.876 3.876 4.411 -0.535 RESID 91 (E): C 174.565 174.565 176.250 -1.685 RESID 91 (E): CA 58.858 58.858 56.840 2.018 RESID 91 (E): CB 29.024 29.024 30.484 -1.460 RESID 92 (E): N 120.150 120.150 119.607 0.543 RESID 92 (E): HA 4.333 4.333 4.298 0.035 RESID 92 (E): C 176.392 176.392 175.197 1.195 RESID 92 (E): CA 55.129 55.129 56.993 -1.864 RESID 92 (E): CB 29.653 29.653 31.249 -1.596 RESID 93 (D): N 114.465 114.465 116.123 -1.658 RESID 93 (D): HA 4.083 4.083 4.613 -0.530 RESID 93 (D): C 177.018 177.018 173.753 3.265 RESID 93 (D): CA 56.264 56.264 54.554 1.710 RESID 93 (D): CB 38.709 38.709 40.619 -1.910 RESID 94 (K): N 117.646 117.646 118.580 -0.934 RESID 94 (K): HA 4.355 4.355 4.664 -0.309 RESID 94 (K): C 174.567 174.567 174.800 -0.233 RESID 94 (K): CA 54.374 54.374 55.336 -0.962 RESID 94 (K): CB 32.779 32.779 36.033 -3.254 RESID 95 (I): N 120.647 120.647 124.876 -4.229 RESID 95 (I): HA 4.101 4.101 4.012 0.089 RESID 95 (I): C 174.382 174.382 175.153 -0.771 RESID 95 (I): CA 62.804 62.804 62.585 0.219 RESID 95 (I): CB 37.148 37.148 38.194 -1.046 RESID 96 (E): N 130.214 130.214 128.682 1.532 RESID 96 (E): HA 3.944 3.944 4.367 -0.423 RESID 96 (E): C 175.325 175.325 176.060 -0.735 RESID 96 (E): CA 56.881 56.881 57.888 -1.007 RESID 96 (E): CB 32.094 32.094 31.906 0.188 RESID 97 (W): N 114.839 114.839 118.862 -4.023 RESID 97 (W): HA 4.063 4.063 4.948 -0.885 RESID 97 (W): C 177.954 177.954 173.682 4.272 RESID 97 (W): CA 61.057 61.057 56.370 4.688 RESID 97 (W): CB 33.054 33.054 32.767 0.287 RESID 98 (S): N 118.307 118.307 116.328 1.979 RESID 98 (S): HA 4.277 4.277 4.198 0.079 RESID 98 (S): C 181.510 181.510 171.999 9.511 RESID 98 (S): CA 56.580 56.580 56.792 -0.212 RESID 98 (S): CB 67.541 67.541 66.110 1.431 RESID 99 (N): N 114.631 114.631 121.053 -6.422 RESID 99 (N): HA 4.092 4.092 4.318 -0.226 RESID 99 (N): C 174.491 174.491 176.153 -1.662 RESID 99 (N): CA 52.333 52.333 52.472 -0.139 RESID 99 (N): CB 37.774 37.774 38.514 -0.740 RESID 100 (R): N 126.843 126.843 126.908 -0.065 RESID 100 (R): HA 3.827 3.827 3.757 0.070 RESID 100 (R): C 171.987 171.987 178.073 -6.086 RESID 100 (R): CA 59.612 59.612 58.856 0.756 RESID 100 (R): CB 29.643 29.643 29.657 -0.014 RESID 101 (F): N 119.149 119.149 116.323 2.826 RESID 101 (F): HA 4.165 4.165 4.150 0.015 RESID 101 (F): C 174.313 174.313 178.298 -3.985 RESID 101 (F): CA 60.946 60.946 60.740 0.206 RESID 101 (F): CB 39.032 39.032 37.533 1.499 RESID 102 (L): N 116.777 116.777 121.122 -4.345 RESID 102 (L): HA 3.647 3.647 4.040 -0.393 RESID 102 (L): C 173.008 173.008 178.414 -5.406 RESID 102 (L): CA 56.602 56.602 58.384 -1.782 RESID 102 (L): CB 41.844 41.844 41.032 0.812 RESID 103 (A): N 119.639 119.639 120.887 -1.248 RESID 103 (A): HA 3.541 3.541 3.880 -0.339 RESID 103 (A): C 171.963 171.963 179.770 -7.807 RESID 103 (A): CA 55.637 55.637 55.190 0.447 RESID 103 (A): CB 16.523 16.523 17.620 -1.097 RESID 104 (A): N 119.079 119.079 121.621 -2.542 RESID 104 (A): HA 3.985 3.985 3.977 0.008 RESID 104 (A): C 169.499 169.499 179.416 -9.917 RESID 104 (A): CA 54.749 54.749 54.990 -0.241 RESID 104 (A): CB 17.144 17.144 18.447 -1.303 RESID 105 (C): N 118.504 118.504 116.198 2.306 RESID 105 (C): HA 3.701 3.701 4.215 -0.514 RESID 105 (C): C 176.022 176.022 176.292 -0.270 RESID 105 (C): CA 62.790 62.790 63.271 -0.481 RESID 105 (C): CB 25.900 25.900 27.801 -1.901 RESID 106 (F): N 116.125 116.125 117.937 -1.812 RESID 106 (F): HA 4.137 4.137 4.400 -0.263 RESID 106 (F): C 177.692 177.692 175.478 2.214 RESID 106 (F): CA 58.303 58.303 59.488 -1.185 RESID 106 (F): CB 39.094 39.094 39.416 -0.322 RESID 107 (K): N 115.617 115.617 117.795 -2.178 RESID 107 (K): HA 3.722 3.722 4.050 -0.328 RESID 107 (K): C 176.265 176.265 175.529 0.736 RESID 107 (K): CA 57.188 57.188 57.199 -0.011 RESID 107 (K): CB 29.027 29.027 30.227 -1.200 RESID 108 (E): N 116.373 116.373 118.572 -2.199 RESID 108 (E): HA 4.519 4.519 4.662 -0.143 RESID 108 (E): C 175.306 175.306 176.363 -1.057 RESID 108 (E): CA 53.729 53.729 54.726 -0.997 RESID 108 (E): CB 32.455 32.455 31.379 1.076 RESID 109 (Q): N 119.090 119.090 117.939 1.151 RESID 109 (Q): HA 3.975 3.975 4.614 -0.639 RESID 109 (Q): C 175.008 175.008 176.202 -1.194 RESID 109 (Q): CA 57.342 57.342 56.155 1.187 RESID 109 (Q): CB 29.025 29.025 30.131 -1.106 RESID 110 (T): N 110.698 110.698 116.939 -6.241 RESID 110 (T): HA 4.125 4.125 4.642 -0.517 RESID 110 (T): C 179.886 179.886 173.595 6.291 RESID 110 (T): CA 59.540 59.540 61.924 -2.384 RESID 110 (T): CB 69.412 69.412 69.891 -0.479 RESID 111 (L): N 123.034 123.034 125.967 -2.933 RESID 111 (L): HA 4.104 4.104 4.701 -0.597 RESID 111 (L): C 175.551 175.551 176.155 -0.604 RESID 111 (L): CA 53.274 53.274 55.439 -2.165 RESID 111 (L): CB 42.747 42.747 42.539 0.208 RESID 112 (I): N 118.846 118.846 114.867 3.979 RESID 112 (I): HA 4.124 4.124 4.045 0.079 RESID 112 (I): C 174.318 174.318 176.352 -2.034 RESID 112 (I): CA 64.017 64.017 61.939 2.078 RESID 112 (I): CB 36.839 36.839 37.217 -0.378 RESID 113 (G): N 113.909 113.909 113.992 -0.083 RESID 113 (G): C 177.127 177.127 174.880 2.247 RESID 113 (G): CA 44.587 44.587 45.455 -0.868 RESID 114 (R): N 118.621 118.621 119.985 -1.364 RESID 114 (R): HA 4.262 4.262 4.263 -0.001 RESID 114 (R): C 175.263 175.263 175.264 -0.001 RESID 114 (R): CA 54.219 54.219 55.218 -0.999 RESID 114 (R): CB 29.346 29.346 30.287 -0.941 RESID 115 (S): N 116.557 116.557 111.291 5.266 RESID 115 (S): HA 4.571 4.571 4.250 0.321 RESID 115 (S): C 175.578 175.578 174.201 1.377 RESID 115 (S): CA 57.347 57.347 60.250 -2.903 RESID 115 (S): CB 64.319 64.319 62.678 1.641 RESID 116 (L): N 124.170 124.170 121.490 2.680 RESID 116 (L): HA 3.764 3.764 4.519 -0.755 RESID 116 (L): C 173.402 173.402 178.387 -4.985 RESID 116 (L): CA 58.279 58.279 56.720 1.559 RESID 116 (L): CB 41.518 41.518 42.614 -1.096 RESID 117 (A): N 117.646 117.646 122.187 -4.541 RESID 117 (A): HA 3.943 3.943 4.278 -0.335 RESID 117 (A): C 173.010 173.010 179.073 -6.063 RESID 117 (A): CA 54.529 54.529 54.489 0.040 RESID 117 (A): CB 17.776 17.776 18.540 -0.764 RESID 118 (E): N 114.327 114.327 117.953 -3.626 RESID 118 (E): HA 3.914 3.914 4.079 -0.165 RESID 118 (E): C 174.071 174.071 178.458 -4.387 RESID 118 (E): CA 57.642 57.642 58.382 -0.740 RESID 118 (E): CB 29.664 29.664 29.547 0.117 RESID 119 (L): N 118.941 118.941 119.242 -0.301 RESID 119 (L): HA 4.031 4.031 4.109 -0.078 RESID 119 (L): C 173.633 173.633 177.652 -4.019 RESID 119 (L): CA 56.088 56.088 56.859 -0.771 RESID 119 (L): CB 42.156 42.156 42.584 -0.428 RESID 120 (S): N 111.498 111.498 109.553 1.945 RESID 120 (S): HA 4.468 4.468 4.746 -0.278 RESID 120 (S): C 178.141 178.141 173.267 4.874 RESID 120 (S): CA 57.183 57.183 57.114 0.069 RESID 120 (S): CB 62.333 62.333 65.660 -3.328 RESID 121 (E): N 131.328 131.328 121.502 9.826 RESID 121 (E): HA 4.191 4.191 4.499 -0.308 RESID 121 (E): C 174.777 174.777 176.677 -1.900 RESID 121 (E): CA 61.315 61.315 59.828 1.487 RESID 121 (E): CB 26.213 26.213 28.253 -2.040 RESID 122 (P): HA 4.265 4.265 4.213 0.052 RESID 122 (P): C 170.954 170.954 178.375 -7.421 RESID 122 (P): CA 65.955 65.955 65.932 0.023 RESID 122 (P): CB 31.211 31.211 31.147 0.064 RESID 123 (L): N 119.401 119.401 114.659 4.742 RESID 123 (L): HA 4.101 4.101 4.644 -0.542 RESID 123 (L): C 173.554 173.554 178.269 -4.715 RESID 123 (L): CA 57.523 57.523 56.502 1.021 RESID 123 (L): CB 41.526 41.526 40.291 1.235 RESID 124 (A): N 121.144 121.144 123.240 -2.096 RESID 124 (A): HA 3.842 3.842 4.006 -0.164 RESID 124 (A): C 171.575 171.575 179.317 -7.742 RESID 124 (A): CA 55.164 55.164 54.951 0.213 RESID 124 (A): CB 17.152 17.152 17.940 -0.788 RESID 125 (A): N 120.159 120.159 120.284 -0.125 RESID 125 (A): HA 4.027 4.027 4.132 -0.105 RESID 125 (A): C 171.323 171.323 178.805 -7.482 RESID 125 (A): CA 55.027 55.027 54.506 0.521 RESID 125 (A): CB 17.780 17.780 18.500 -0.720 RESID 126 (F): N 120.312 120.312 118.216 2.096 RESID 126 (F): HA 4.350 4.350 4.310 0.040 RESID 126 (F): C 172.340 172.340 176.606 -4.266 RESID 126 (F): CA 59.688 59.688 59.958 -0.270 RESID 126 (F): CB 38.529 38.529 39.945 -1.416 RESID 127 (V): N 121.151 121.151 115.014 6.137 RESID 127 (V): HA 3.857 3.857 3.262 0.595 RESID 127 (V): C 173.636 173.636 176.780 -3.144 RESID 127 (V): CA 67.314 67.314 64.495 2.819 RESID 127 (V): CB 31.524 31.524 31.266 0.258 RESID 128 (K): N 117.805 117.805 117.075 0.730 RESID 128 (K): HA 4.003 4.003 4.323 -0.320 RESID 128 (K): C 173.013 173.013 176.878 -3.865 RESID 128 (K): CA 58.747 58.747 56.016 2.731 RESID 128 (K): CB 32.781 32.781 31.880 0.901 RESID 129 (K): N 114.806 114.806 119.383 -4.577 RESID 129 (K): HA 4.409 4.409 4.401 0.008 RESID 129 (K): C 173.960 173.960 176.814 -2.854 RESID 129 (K): CA 55.931 55.931 55.907 0.024 RESID 129 (K): CB 33.711 33.711 34.324 -0.613 RESID 130 (G): N 108.257 108.257 109.088 -0.831 RESID 130 (G): C 177.883 177.883 174.347 3.536 RESID 130 (G): CA 45.951 45.951 45.859 0.092 RESID 131 (K): N 118.403 118.403 118.056 0.347 RESID 131 (K): HA 4.346 4.346 4.602 -0.256 RESID 131 (K): C 174.687 174.687 176.004 -1.317 RESID 131 (K): CA 55.933 55.933 55.929 0.004 RESID 131 (K): CB 33.088 33.088 32.691 0.397 RESID 132 (T): N 109.896 109.896 112.646 -2.750 RESID 132 (T): HA 4.775 4.775 4.615 0.160 RESID 132 (T): C 177.198 177.198 173.363 3.835 RESID 132 (T): CA 59.700 59.700 60.718 -1.018 RESID 132 (T): CB 70.737 70.737 70.207 0.530 RESID 133 (D): N 118.747 118.747 119.167 -0.420 RESID 133 (D): HA 4.581 4.581 5.233 -0.652 RESID 133 (D): C 176.721 176.721 175.135 1.586 RESID 133 (D): CA 54.534 54.534 54.990 -0.456 RESID 133 (D): CB 41.242 41.242 42.972 -1.730 RESID 134 (E): N 117.141 117.141 116.189 0.952 RESID 134 (E): HA 5.786 5.786 5.059 0.727 RESID 134 (E): C 176.579 176.579 174.332 2.247 RESID 134 (E): CA 54.056 54.056 54.832 -0.776 RESID 134 (E): CB 33.717 33.717 33.564 0.153 RESID 135 (E): N 123.978 123.978 118.447 5.531 RESID 135 (E): HA 4.278 4.278 4.605 -0.327 RESID 135 (E): C 177.954 177.954 174.301 3.653 RESID 135 (E): CA 54.672 54.672 55.342 -0.670 RESID 135 (E): CB 32.437 32.437 33.335 -0.898 RESID 136 (I): N 123.400 123.400 121.870 1.530 RESID 136 (I): HA 4.845 4.845 5.102 -0.257 RESID 136 (I): C 175.277 175.277 175.701 -0.424 RESID 136 (I): CA 59.666 59.666 59.534 0.132 RESID 136 (I): CB 37.779 37.779 37.536 0.243 RESID 137 (I): N 124.147 124.147 124.656 -0.509 RESID 137 (I): HA 4.459 4.459 4.533 -0.074 RESID 137 (I): C 178.213 178.213 174.729 3.484 RESID 137 (I): CA 58.419 58.419 59.554 -1.135 RESID 137 (I): CB 41.482 41.482 39.099 2.383 RESID 138 (E): N 123.131 123.131 120.968 2.163 RESID 138 (E): HA 4.842 4.842 5.278 -0.436 RESID 138 (E): C 175.886 175.886 174.947 0.939 RESID 138 (E): CA 54.813 54.813 55.147 -0.334 RESID 138 (E): CB 30.593 30.593 32.479 -1.886 RESID 139 (L): N 127.065 127.065 126.598 0.467 RESID 139 (L): HA 4.475 4.475 4.683 -0.208 RESID 139 (L): C 175.572 175.572 175.690 -0.118 RESID 139 (L): CA 53.436 53.436 54.802 -1.366 RESID 139 (L): CB 44.018 44.018 45.811 -1.793 RESID 140 (N): N 124.873 124.873 119.186 5.687 RESID 140 (N): HA 4.211 4.211 4.130 0.081 RESID 140 (N): C 176.196 176.196 175.383 0.813 RESID 140 (N): CA 53.930 53.930 54.181 -0.251 RESID 140 (N): CB 37.465 37.465 37.511 -0.046 RESID 141 (G): N 103.812 103.812 100.466 3.346 RESID 141 (G): C 177.768 177.768 174.110 3.658 RESID 141 (G): CA 45.150 45.150 45.020 0.130 RESID 142 (K): N 121.425 121.425 119.881 1.544 RESID 142 (K): HA 4.530 4.530 5.119 -0.589 RESID 142 (K): C 176.264 176.264 175.681 0.583 RESID 142 (K): CA 54.161 54.161 53.615 0.546 RESID 142 (K): CB 34.334 34.334 34.696 -0.362 RESID 143 (Q): N 122.931 122.931 119.184 3.747 RESID 143 (Q): HA 4.591 4.591 4.856 -0.265 RESID 143 (Q): C 176.634 176.634 175.442 1.192 RESID 143 (Q): CA 55.477 55.477 54.845 0.632 RESID 143 (Q): CB 29.327 29.327 29.560 -0.233 RESID 144 (L): N 123.047 123.047 124.138 -1.091 RESID 144 (L): HA 5.070 5.070 4.904 0.166 RESID 144 (L): C 176.567 176.567 174.823 1.744 RESID 144 (L): CA 53.111 53.111 53.779 -0.668 RESID 144 (L): CB 45.299 45.299 44.570 0.729 RESID 145 (K): N 122.967 122.967 127.801 -4.834 RESID 145 (K): HA 4.711 4.711 4.684 0.027 RESID 145 (K): C 176.739 176.739 175.215 1.524 RESID 145 (K): CA 55.061 55.061 55.270 -0.209 RESID 145 (K): CB 33.769 33.769 33.244 0.525 RESID 146 (V): N 127.949 127.949 121.672 6.277 RESID 146 (V): HA 4.935 4.935 4.952 -0.017 RESID 146 (V): C 176.764 176.764 174.142 2.622 RESID 146 (V): CA 59.242 59.242 60.180 -0.938 RESID 146 (V): CB 33.412 33.412 34.044 -0.632 RESID 147 (I): N 124.038 124.038 124.855 -0.817 RESID 147 (I): HA 5.145 5.145 4.986 0.159 RESID 147 (I): C 175.859 175.859 174.402 1.457 RESID 147 (I): CA 59.507 59.507 60.077 -0.570 RESID 147 (I): CB 40.885 40.885 41.048 -0.163 RESID 148 (V): N 124.782 124.782 122.832 1.950 RESID 148 (V): HA 4.847 4.847 4.446 0.401 RESID 148 (V): C 178.007 178.007 173.533 4.474 RESID 148 (V): CA 58.433 58.433 59.494 -1.061 RESID 148 (V): CB 34.657 34.657 34.651 0.006 RESID 149 (H): N 126.936 126.936 125.149 1.787 RESID 149 (H): HA 4.544 4.544 5.067 -0.523 RESID 149 (H): C 175.703 175.703 175.390 0.313 RESID 149 (H): CA 54.595 54.595 54.942 -0.347 RESID 149 (H): CB 30.270 30.270 32.250 -1.980 RESID 150 (R): N 120.892 120.892 117.927 2.965 RESID 150 (R): HA 4.284 4.284 4.539 -0.255 RESID 150 (R): C 174.935 174.935 176.244 -1.309 RESID 150 (R): CA 55.626 55.626 56.193 -0.567 RESID 150 (R): CB 30.270 30.270 30.915 -0.645 RESID 151 (H): N 120.898 120.898 117.863 3.035 RESID 151 (H): HA 4.156 4.156 4.663 -0.507 RESID 151 (H): C 173.887 173.887 174.543 -0.656 RESID 151 (H): CA 60.434 60.434 55.837 4.597 RESID 151 (H): CB 37.774 37.774 30.710 7.064 RESID 152 (E): N 117.568 117.568 116.339 1.229 RESID 152 (E): HA 3.729 3.729 3.942 -0.213 RESID 152 (E): C 174.812 174.812 175.795 -0.983 RESID 152 (E): CA 58.915 58.915 57.223 1.692 RESID 152 (E): CB 28.352 28.352 27.942 0.410 RESID 153 (R): N 115.866 115.866 117.570 -1.704 RESID 153 (R): HA 4.217 4.217 4.292 -0.075 RESID 153 (R): C 177.120 177.120 175.851 1.269 RESID 153 (R): CA 57.048 57.048 57.626 -0.577 RESID 153 (R): CB 29.518 29.518 30.826 -1.308 RESID 154 (L): N 117.943 117.943 118.404 -0.461 RESID 154 (L): HA 3.546 3.546 4.271 -0.725 RESID 154 (L): C 178.007 178.007 175.681 2.326 RESID 154 (L): CA 56.701 56.701 53.558 3.143 RESID 154 (L): CB 47.152 47.152 41.587 5.566 RESID 155 (L): N 118.156 118.156 119.666 -1.510 RESID 155 (L): HA 5.133 5.133 4.347 0.786 RESID 155 (L): C 177.004 177.004 175.016 1.988 RESID 155 (L): CA 53.869 53.869 54.192 -0.323 RESID 155 (L): CB 46.823 46.823 41.935 4.888 RESID 156 (Y): N 123.796 123.796 118.447 5.349 RESID 156 (Y): HA 5.161 5.161 4.524 0.637 RESID 156 (Y): C 176.637 176.637 172.959 3.678 RESID 156 (Y): CA 54.636 54.636 54.633 0.003 RESID 156 (Y): CB 45.501 45.501 40.078 5.423 RESID 157 (F): N 119.284 119.284 116.057 3.227 RESID 157 (F): HA 5.414 5.414 5.469 -0.055 RESID 157 (F): C 176.637 176.637 174.290 2.347 RESID 157 (F): CA 55.599 55.599 55.726 -0.127 RESID 157 (F): CB 42.288 42.288 42.096 0.192 RESID 158 (F): N 120.293 120.293 116.059 4.234 RESID 158 (F): HA 4.816 4.816 5.332 -0.516 RESID 158 (F): C 176.520 176.520 173.857 2.663 RESID 158 (F): CA 56.546 56.546 55.541 1.005 RESID 158 (F): CB 42.288 42.288 41.651 0.637 RESID 159 (D): N 121.388 121.388 120.012 1.376 RESID 159 (D): HA 4.823 4.823 5.402 -0.579 RESID 159 (D): C 174.629 174.629 176.133 -1.504 RESID 159 (D): CA 54.865 54.865 53.802 1.063 RESID 159 (D): CB 41.212 41.212 43.920 -2.708 RESID 160 (V): N 120.402 120.402 119.553 0.849 RESID 160 (V): HA 4.180 4.180 4.486 -0.306 RESID 160 (V): C 175.962 175.962 176.080 -0.118 RESID 160 (V): CA 62.061 62.061 60.204 1.857 RESID 160 (V): CB 32.154 32.154 31.857 0.297 N HA C CA CB H RESID 51 (S): ----- -0.334 0.180 ----- 2.654 ----- RESID 52 (H): -1.528 0.049 -0.492 -1.194 -0.993 ----- RESID 53 (M): -2.280 0.170 -1.803 -3.444 -0.848 ----- RESID 54 (R): 5.230 0.230 -1.729 1.216 0.099 ----- RESID 55 (S): 1.339 0.132 -0.066 -1.490 -0.897 ----- RESID 56 (L): 3.161 -0.551 -0.172 0.696 -1.578 ----- RESID 57 (H): 3.473 0.140 -3.809 -1.651 11.657 ----- RESID 58 (K): -0.188 0.494 -4.065 0.868 6.587 ----- RESID 59 (E): 2.591 -0.170 -6.159 -0.686 3.538 ----- RESID 60 (L): -3.050 -0.341 -5.319 -0.609 0.386 ----- RESID 61 (Q): 1.902 0.031 -5.804 0.285 -0.171 ----- RESID 62 (Q): 0.900 -0.197 -4.402 -0.167 -0.760 ----- RESID 63 (Y): 0.511 -0.449 -4.972 -0.073 -1.027 ----- RESID 64 (I): -2.195 -0.557 -1.557 1.280 1.230 ----- RESID 65 (S): 1.448 0.051 -2.635 -1.677 4.321 ----- RESID 66 (N): -1.513 -0.387 -1.472 4.425 0.420 ----- RESID 67 (L): 2.407 -0.625 -2.652 1.669 0.762 ----- RESID 68 (S): 3.757 -0.608 -2.990 1.225 0.026 ----- RESID 69 (Y): -7.929 -0.315 -3.535 1.659 -0.955 ----- RESID 70 (R): -0.932 -0.395 -2.379 6.474 0.938 ----- RESID 71 (V): 1.642 0.085 -0.261 -3.273 1.811 ----- RESID 72 (K): -4.295 0.101 -2.239 -0.181 -1.752 ----- RESID 73 (K): 1.072 0.721 -4.647 2.683 -3.095 ----- RESID 74 (V): 6.736 0.409 -2.232 -6.454 0.610 ----- RESID 75 (S): 2.400 -0.439 2.279 5.016 2.508 ----- RESID 76 (E): 1.039 -0.368 -3.719 -0.261 -1.246 ----- RESID 77 (E): 2.029 -0.446 -1.217 2.018 -1.935 ----- RESID 78 (A): 3.016 0.196 -2.359 -0.009 -0.148 ----- RESID 79 (L): -1.078 -0.255 -3.315 0.212 1.249 ----- RESID 80 (M): -1.832 -0.293 -1.184 0.168 -1.533 ----- RESID 81 (Q): 1.844 -0.015 1.900 -0.975 1.715 ----- RESID 82 (M): -1.770 -0.954 2.891 1.047 0.244 ----- RESID 83 (P): ----- -0.349 -1.443 0.016 -0.615 ----- RESID 84 (I): -9.757 0.309 -0.938 -1.042 0.652 ----- RESID 85 (G): -0.936 ----- 8.988 1.473 ----- ----- RESID 86 (I): -3.503 0.431 4.742 -0.700 0.696 ----- RESID 87 (L): -4.312 0.101 2.254 -0.291 0.660 ----- RESID 88 (L): -1.891 0.278 -0.123 0.150 -1.292 ----- RESID 89 (L): 2.709 0.284 -0.846 0.042 1.197 ----- RESID 90 (D): 2.431 -0.095 -3.054 -2.239 -0.591 ----- RESID 91 (E): -1.996 -0.535 -1.685 2.018 -1.460 ----- RESID 92 (E): 0.543 0.035 1.195 -1.864 -1.596 ----- RESID 93 (D): -1.658 -0.530 3.265 1.710 -1.910 ----- RESID 94 (K): -0.934 -0.309 -0.233 -0.962 -3.254 ----- RESID 95 (I): -4.229 0.089 -0.771 0.219 -1.046 ----- RESID 96 (E): 1.532 -0.423 -0.735 -1.007 0.188 ----- RESID 97 (W): -4.023 -0.885 4.272 4.688 0.287 ----- RESID 98 (S): 1.979 0.079 9.511 -0.212 1.431 ----- RESID 99 (N): -6.422 -0.226 -1.662 -0.139 -0.740 ----- RESID 100 (R): -0.065 0.070 -6.086 0.756 -0.014 ----- RESID 101 (F): 2.826 0.015 -3.985 0.206 1.499 ----- RESID 102 (L): -4.345 -0.393 -5.406 -1.782 0.812 ----- RESID 103 (A): -1.248 -0.339 -7.807 0.447 -1.097 ----- RESID 104 (A): -2.542 0.008 -9.917 -0.241 -1.303 ----- RESID 105 (C): 2.306 -0.514 -0.270 -0.481 -1.901 ----- RESID 106 (F): -1.812 -0.263 2.214 -1.185 -0.322 ----- RESID 107 (K): -2.178 -0.328 0.736 -0.011 -1.200 ----- RESID 108 (E): -2.199 -0.143 -1.057 -0.997 1.076 ----- RESID 109 (Q): 1.151 -0.639 -1.194 1.187 -1.106 ----- RESID 110 (T): -6.241 -0.517 6.291 -2.384 -0.479 ----- RESID 111 (L): -2.933 -0.597 -0.604 -2.165 0.208 ----- RESID 112 (I): 3.979 0.079 -2.034 2.078 -0.378 ----- RESID 113 (G): -0.083 ----- 2.247 -0.868 ----- ----- RESID 114 (R): -1.364 -0.001 -0.001 -0.999 -0.941 ----- RESID 115 (S): 5.266 0.321 1.377 -2.903 1.641 ----- RESID 116 (L): 2.680 -0.755 -4.985 1.559 -1.096 ----- RESID 117 (A): -4.541 -0.335 -6.063 0.040 -0.764 ----- RESID 118 (E): -3.626 -0.165 -4.387 -0.740 0.117 ----- RESID 119 (L): -0.301 -0.078 -4.019 -0.771 -0.428 ----- RESID 120 (S): 1.945 -0.278 4.874 0.069 -3.328 ----- RESID 121 (E): 9.826 -0.308 -1.900 1.487 -2.040 ----- RESID 122 (P): ----- 0.052 -7.421 0.023 0.064 ----- RESID 123 (L): 4.742 -0.542 -4.715 1.021 1.235 ----- RESID 124 (A): -2.096 -0.164 -7.742 0.213 -0.788 ----- RESID 125 (A): -0.125 -0.105 -7.482 0.521 -0.720 ----- RESID 126 (F): 2.096 0.040 -4.266 -0.270 -1.416 ----- RESID 127 (V): 6.137 0.595 -3.144 2.819 0.258 ----- RESID 128 (K): 0.730 -0.320 -3.865 2.731 0.901 ----- RESID 129 (K): -4.577 0.008 -2.854 0.024 -0.613 ----- RESID 130 (G): -0.831 ----- 3.536 0.092 ----- ----- RESID 131 (K): 0.347 -0.256 -1.317 0.004 0.397 ----- RESID 132 (T): -2.750 0.160 3.835 -1.018 0.530 ----- RESID 133 (D): -0.420 -0.652 1.586 -0.456 -1.730 ----- RESID 134 (E): 0.952 0.727 2.247 -0.776 0.153 ----- RESID 135 (E): 5.531 -0.327 3.653 -0.670 -0.898 ----- RESID 136 (I): 1.530 -0.257 -0.424 0.132 0.243 ----- RESID 137 (I): -0.509 -0.074 3.484 -1.135 2.383 ----- RESID 138 (E): 2.163 -0.436 0.939 -0.334 -1.886 ----- RESID 139 (L): 0.467 -0.208 -0.118 -1.366 -1.793 ----- RESID 140 (N): 5.687 0.081 0.813 -0.251 -0.046 ----- RESID 141 (G): 3.346 ----- 3.658 0.130 ----- ----- RESID 142 (K): 1.544 -0.589 0.583 0.546 -0.362 ----- RESID 143 (Q): 3.747 -0.265 1.192 0.632 -0.233 ----- RESID 144 (L): -1.091 0.166 1.744 -0.668 0.729 ----- RESID 145 (K): -4.834 0.027 1.524 -0.209 0.525 ----- RESID 146 (V): 6.277 -0.017 2.622 -0.938 -0.632 ----- RESID 147 (I): -0.817 0.159 1.457 -0.570 -0.163 ----- RESID 148 (V): 1.950 0.401 4.474 -1.061 0.006 ----- RESID 149 (H): 1.787 -0.523 0.313 -0.347 -1.980 ----- RESID 150 (R): 2.965 -0.255 -1.309 -0.567 -0.645 ----- RESID 151 (H): 3.035 -0.507 -0.656 4.597 7.064 ----- RESID 152 (E): 1.229 -0.213 -0.983 1.692 0.410 ----- RESID 153 (R): -1.704 -0.075 1.269 -0.577 -1.308 ----- RESID 154 (L): -0.461 -0.725 2.326 3.143 5.566 ----- RESID 155 (L): -1.510 0.786 1.988 -0.323 4.888 ----- RESID 156 (Y): 5.349 0.637 3.678 0.003 5.423 ----- RESID 157 (F): 3.227 -0.055 2.347 -0.127 0.192 ----- RESID 158 (F): 4.234 -0.516 2.663 1.005 0.637 ----- RESID 159 (D): 1.376 -0.579 -1.504 1.063 -2.708 ----- RESID 160 (V): 0.849 -0.306 -0.118 1.857 0.297 ----- DATA CS_STAT_INFO N RMS: 3.274 ppm Count: 107 Average Difference: -0.313 +/- 3.275 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 111 Average Difference: 0.145 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 3.546 ppm Count: 110 Average Difference: 0.774 +/- 3.477 ppm DATA CS_STAT_INFO CA RMS: 1.752 ppm Count: 110 Average Difference: -0.106 +/- 1.757 ppm DATA CS_STAT_INFO CB RMS: 2.168 ppm Count: 106 Average Difference: -0.183 +/- 2.170 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm