For BMRB entry 25776: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.101 1.292 RESID 2 (H): CA 53.804 53.804 56.938 -3.134 RESID 2 (H): CB 30.780 30.780 32.928 -2.148 RESID 3 (K): N 121.908 121.908 119.489 2.419 RESID 3 (K): C 173.475 173.475 174.494 -1.019 RESID 3 (K): CA 55.027 55.027 54.753 0.274 RESID 3 (K): CB 35.200 35.200 36.531 -1.331 RESID 3 (K): H 8.608 8.608 8.015 0.593 RESID 4 (A): N 120.771 120.771 121.178 -0.407 RESID 4 (A): C 178.118 178.118 178.062 0.056 RESID 4 (A): CA 53.439 53.439 52.381 1.058 RESID 4 (A): CB 18.049 18.049 18.436 -0.387 RESID 4 (A): H 8.581 8.581 8.133 0.448 RESID 5 (G): N 112.807 112.807 111.346 1.461 RESID 5 (G): C 173.788 173.788 173.870 -0.082 RESID 5 (G): CA 44.820 44.820 44.549 0.271 RESID 5 (G): H 9.170 9.170 8.650 0.520 RESID 6 (D): N 121.504 121.504 121.643 -0.139 RESID 6 (D): C 174.307 174.307 175.082 -0.775 RESID 6 (D): CA 55.818 55.818 54.855 0.964 RESID 6 (D): CB 41.575 41.575 41.966 -0.391 RESID 6 (D): H 7.619 7.619 7.588 0.031 RESID 7 (F): N 121.212 121.212 120.808 0.404 RESID 7 (F): C 174.030 174.030 175.407 -1.377 RESID 7 (F): CA 56.601 56.601 57.482 -0.881 RESID 7 (F): CB 43.076 43.076 39.938 3.139 RESID 7 (F): H 8.285 8.285 8.521 -0.236 RESID 8 (I): N 128.185 128.185 119.531 8.654 RESID 8 (I): C 173.961 173.961 174.641 -0.680 RESID 8 (I): CA 61.723 61.723 59.867 1.856 RESID 8 (I): CB 43.669 43.669 41.621 2.048 RESID 8 (I): H 9.245 9.245 9.444 -0.199 RESID 9 (I): N 125.624 125.624 125.138 0.486 RESID 9 (I): C 173.731 173.731 175.535 -1.804 RESID 9 (I): CA 60.290 60.290 60.449 -0.159 RESID 9 (I): CB 42.091 42.091 40.080 2.011 RESID 9 (I): H 8.628 8.628 8.337 0.291 RESID 10 (R): N 125.025 125.025 126.403 -1.378 RESID 10 (R): C 175.074 175.074 175.400 -0.326 RESID 10 (R): CA 54.494 54.494 54.794 -0.300 RESID 10 (R): CB 32.772 32.772 32.376 0.396 RESID 10 (R): H 9.225 9.225 8.866 0.359 RESID 11 (G): N 106.141 106.141 113.709 -7.568 RESID 11 (G): C 171.959 171.959 171.861 0.098 RESID 11 (G): CA 45.207 45.207 45.727 -0.520 RESID 11 (G): H 8.885 8.885 9.029 -0.144 RESID 12 (G): N 107.818 107.818 105.811 2.007 RESID 12 (G): C 171.465 171.465 172.185 -0.720 RESID 12 (G): CA 47.313 47.313 44.048 3.265 RESID 12 (G): H 8.433 8.433 7.874 0.559 RESID 13 (F): N 120.233 120.233 120.041 0.192 RESID 13 (F): C 174.056 174.056 174.864 -0.808 RESID 13 (F): CA 57.151 57.151 57.549 -0.398 RESID 13 (F): CB 41.625 41.625 42.133 -0.508 RESID 13 (F): H 8.606 8.606 8.310 0.296 RESID 18 (P): C 176.552 176.552 176.049 0.503 RESID 18 (P): CA 64.091 64.091 62.919 1.172 RESID 18 (P): CB 33.649 33.649 32.411 1.238 RESID 19 (D): N 121.094 121.094 121.362 -0.268 RESID 19 (D): C 176.047 176.047 175.291 0.756 RESID 19 (D): CA 55.274 55.274 54.175 1.099 RESID 19 (D): CB 42.043 42.043 42.108 -0.065 RESID 19 (D): H 8.372 8.372 8.392 -0.020 RESID 20 (D): N 123.179 123.179 120.170 3.009 RESID 20 (D): C 176.790 176.790 176.908 -0.118 RESID 20 (D): CA 55.095 55.095 54.965 0.130 RESID 20 (D): CB 41.834 41.834 41.158 0.675 RESID 20 (D): H 8.357 8.357 8.299 0.058 RESID 21 (S): N 117.319 117.319 115.354 1.965 RESID 21 (S): C 175.218 175.218 173.480 1.738 RESID 21 (S): CA 60.134 60.134 57.997 2.137 RESID 21 (S): CB 64.701 64.701 63.698 1.003 RESID 21 (S): H 8.398 8.398 7.909 0.489 RESID 22 (S): N 117.994 117.994 116.988 1.006 RESID 22 (S): C 174.877 174.877 174.692 0.185 RESID 22 (S): CA 59.839 59.839 58.452 1.387 RESID 22 (S): CB 64.669 64.669 62.959 1.710 RESID 22 (S): H 8.314 8.314 8.150 0.164 RESID 23 (S): N 117.809 117.809 121.165 -3.356 RESID 23 (S): C 174.298 174.298 174.650 -0.352 RESID 23 (S): CA 59.629 59.629 57.830 1.799 RESID 23 (S): CB 64.802 64.802 64.352 0.450 RESID 23 (S): H 8.143 8.143 8.603 -0.460 RESID 24 (D): N 122.829 122.829 122.798 0.031 RESID 24 (D): C 176.250 176.250 175.244 1.006 RESID 24 (D): CA 55.493 55.493 53.899 1.594 RESID 24 (D): CB 41.841 41.841 42.573 -0.732 RESID 24 (D): H 8.234 8.234 8.447 -0.213 RESID 25 (I): N 120.717 120.717 122.522 -1.805 RESID 25 (I): C 176.204 176.204 175.283 0.921 RESID 25 (I): CA 62.556 62.556 60.894 1.662 RESID 25 (I): CB 39.668 39.668 38.246 1.422 RESID 25 (I): H 7.884 7.884 8.260 -0.376 RESID 26 (K): N 124.527 124.527 122.537 1.990 RESID 26 (K): C 176.616 176.616 176.730 -0.114 RESID 26 (K): CA 57.192 57.192 56.238 0.954 RESID 26 (K): CB 33.809 33.809 33.225 0.584 RESID 26 (K): H 8.164 8.164 7.628 0.536 RESID 27 (L): N 123.292 123.292 124.849 -1.557 RESID 27 (L): C 177.077 177.077 176.390 0.687 RESID 27 (L): CA 56.173 56.173 54.810 1.363 RESID 27 (L): CB 43.317 43.317 42.523 0.794 RESID 27 (L): H 8.100 8.100 8.334 -0.234 RESID 28 (D): N 121.059 121.059 120.143 0.916 RESID 28 (D): C 176.929 176.929 175.980 0.949 RESID 28 (D): CA 55.348 55.348 53.480 1.869 RESID 28 (D): CB 42.075 42.075 39.995 2.080 RESID 28 (D): H 8.209 8.209 8.128 0.081 RESID 29 (G): N 110.032 110.032 110.048 -0.016 RESID 29 (G): C 174.364 174.364 174.205 0.159 RESID 29 (G): CA 46.878 46.878 45.312 1.566 RESID 29 (G): H 8.274 8.274 8.254 0.020 RESID 30 (A): N 124.102 124.102 122.850 1.252 RESID 30 (A): C 178.005 178.005 177.698 0.307 RESID 30 (A): CA 53.824 53.824 51.601 2.223 RESID 30 (A): CB 20.127 20.127 20.449 -0.322 RESID 30 (A): H 8.085 8.085 7.538 0.547 RESID 31 (K): N 119.810 119.810 118.860 0.950 RESID 31 (K): C 176.650 176.650 177.724 -1.074 RESID 31 (K): CA 57.472 57.472 57.953 -0.481 RESID 31 (K): CB 33.948 33.948 32.946 1.002 RESID 31 (K): H 8.075 8.075 8.414 -0.339 RESID 32 (Q): N 121.045 121.045 116.243 4.802 RESID 32 (Q): C 175.862 175.862 174.817 1.045 RESID 32 (Q): CA 56.939 56.939 55.725 1.214 RESID 32 (Q): CB 30.194 30.194 30.148 0.047 RESID 32 (Q): H 8.182 8.182 7.876 0.306 RESID 33 (R): N 122.683 122.683 120.951 1.732 RESID 33 (R): C 176.492 176.492 174.245 2.247 RESID 33 (R): CA 57.082 57.082 56.547 0.535 RESID 33 (R): CB 31.952 31.952 30.088 1.864 RESID 33 (R): H 8.288 8.288 8.380 -0.092 RESID 36 (K): C 176.028 176.028 175.327 0.701 RESID 36 (K): CA 57.223 57.223 56.411 0.812 RESID 36 (K): CB 34.262 34.262 33.667 0.595 RESID 37 (A): N 125.793 125.793 127.868 -2.075 RESID 37 (A): C 177.567 177.567 177.087 0.480 RESID 37 (A): CA 53.568 53.568 52.569 1.000 RESID 37 (A): CB 20.408 20.408 18.956 1.452 RESID 37 (A): H 8.329 8.329 8.446 -0.117 RESID 38 (T): N 113.398 113.398 115.930 -2.532 RESID 38 (T): C 174.556 174.556 174.180 0.376 RESID 38 (T): CA 62.551 62.551 62.191 0.360 RESID 38 (T): CB 71.054 71.054 69.134 1.920 RESID 38 (T): H 8.007 8.007 8.342 -0.335 RESID 39 (V): N 120.865 120.865 122.155 -1.290 RESID 39 (V): C 175.523 175.523 175.776 -0.253 RESID 39 (V): CA 63.100 63.100 62.829 0.271 RESID 39 (V): CB 34.044 34.044 32.419 1.625 RESID 39 (V): H 8.043 8.043 7.872 0.171 RESID 40 (D): N 124.053 124.053 121.936 2.117 RESID 40 (D): C 176.132 176.132 175.345 0.787 RESID 40 (D): CA 55.281 55.281 53.705 1.576 RESID 40 (D): CB 42.219 42.219 40.673 1.546 RESID 40 (D): H 8.333 8.333 8.271 0.062 RESID 41 (S): N 115.655 115.655 118.096 -2.441 RESID 41 (S): C 174.147 174.147 174.514 -0.367 RESID 41 (S): CA 59.367 59.367 58.099 1.268 RESID 41 (S): CB 65.027 65.027 64.074 0.953 RESID 41 (S): H 8.142 8.142 8.503 -0.361 RESID 42 (D): N 123.005 123.005 126.823 -3.818 RESID 42 (D): C 176.578 176.578 176.280 0.298 RESID 42 (D): CA 55.439 55.439 54.085 1.354 RESID 42 (D): CB 42.404 42.404 39.767 2.637 RESID 42 (D): H 8.433 8.433 8.861 -0.428 RESID 43 (T): C 176.244 176.244 175.294 0.950 RESID 43 (T): CA 62.772 62.772 62.863 -0.091 RESID 43 (T): CB 71.018 71.018 69.982 1.036 RESID 44 (Q): N 123.824 123.824 121.365 2.459 RESID 44 (Q): C 177.061 177.061 175.435 1.626 RESID 44 (Q): CA 57.279 57.279 56.916 0.363 RESID 44 (Q): CB 33.662 33.662 29.359 4.303 RESID 44 (Q): H 8.270 8.270 8.298 -0.028 RESID 45 (L): N 122.159 122.159 120.615 1.544 RESID 45 (L): C 176.419 176.419 176.427 -0.008 RESID 45 (L): CA 56.118 56.118 54.054 2.064 RESID 45 (L): CB 42.621 42.621 42.727 -0.106 RESID 45 (L): H 7.940 7.940 8.144 -0.204 RESID 46 (G): N 107.861 107.861 106.438 1.423 RESID 46 (G): C 171.538 171.538 171.220 0.318 RESID 46 (G): CA 44.775 44.775 45.743 -0.968 RESID 46 (G): H 8.566 8.566 7.489 1.077 RESID 47 (L): N 122.959 122.959 120.136 2.823 RESID 47 (L): C 175.422 175.422 174.378 1.044 RESID 47 (L): CA 54.331 54.331 55.019 -0.688 RESID 47 (L): CB 48.343 48.343 46.676 1.667 RESID 47 (L): H 8.457 8.457 7.867 0.590 RESID 48 (T): N 112.144 112.144 113.237 -1.093 RESID 48 (T): C 172.347 172.347 173.299 -0.952 RESID 48 (T): CA 59.573 59.573 59.500 0.073 RESID 48 (T): CB 72.843 72.843 71.634 1.209 RESID 48 (T): H 8.814 8.814 8.125 0.689 RESID 49 (F): N 118.787 118.787 121.035 -2.248 RESID 49 (F): C 174.623 174.623 175.246 -0.623 RESID 49 (F): CA 55.737 55.737 55.959 -0.222 RESID 49 (F): CB 42.986 42.986 39.161 3.825 RESID 49 (F): H 8.455 8.455 8.034 0.421 RESID 50 (T): N 121.279 121.279 120.556 0.723 RESID 50 (T): C 173.272 173.272 173.441 -0.169 RESID 50 (T): CA 63.315 63.315 61.034 2.281 RESID 50 (T): CB 74.327 74.327 70.795 3.532 RESID 50 (T): H 9.372 9.372 9.205 0.167 RESID 51 (Y): N 126.005 126.005 123.081 2.924 RESID 51 (Y): C 174.837 174.837 175.895 -1.058 RESID 51 (Y): CA 56.860 56.860 55.519 1.341 RESID 51 (Y): CB 42.447 42.447 38.738 3.709 RESID 51 (Y): H 9.157 9.157 8.031 1.126 RESID 52 (M): N 127.601 127.601 122.772 4.829 RESID 52 (M): C 174.466 174.466 175.253 -0.787 RESID 52 (M): CA 53.171 53.171 56.998 -3.827 RESID 52 (M): CB 29.467 29.467 32.460 -2.993 RESID 52 (M): H 7.998 7.998 8.328 -0.330 RESID 53 (F): N 123.918 123.918 124.648 -0.730 RESID 53 (F): C 173.685 173.685 174.596 -0.911 RESID 53 (F): CA 57.614 57.614 56.052 1.562 RESID 53 (F): CB 40.111 40.111 43.062 -2.951 RESID 53 (F): H 7.762 7.762 9.144 -1.382 RESID 54 (A): N 125.892 125.892 124.642 1.250 RESID 54 (A): C 174.976 174.976 177.587 -2.611 RESID 54 (A): CA 51.443 51.443 53.174 -1.731 RESID 54 (A): CB 23.534 23.534 18.790 4.745 RESID 54 (A): H 8.396 8.396 7.608 0.788 RESID 55 (D): N 118.951 118.951 119.125 -0.174 RESID 55 (D): C 174.777 174.777 175.682 -0.905 RESID 55 (D): CA 59.139 59.139 57.102 2.037 RESID 55 (D): CB 40.948 40.948 40.477 0.471 RESID 55 (D): H 8.632 8.632 8.821 -0.189 RESID 56 (K): N 106.363 106.363 113.269 -6.906 RESID 56 (K): C 174.930 174.930 174.970 -0.040 RESID 56 (K): CA 55.870 55.870 56.416 -0.546 RESID 56 (K): CB 35.437 35.437 31.385 4.052 RESID 56 (K): H 7.300 7.300 8.316 -1.016 RESID 57 (W): N 115.784 115.784 122.667 -6.883 RESID 57 (W): C 173.960 173.960 176.271 -2.311 RESID 57 (W): CA 55.957 55.957 55.553 0.404 RESID 57 (W): CB 35.176 35.176 32.579 2.597 RESID 57 (W): H 6.612 6.612 7.978 -1.366 RESID 58 (G): N 107.657 107.657 105.693 1.964 RESID 58 (G): C 172.720 172.720 172.128 0.592 RESID 58 (G): CA 45.784 45.784 45.605 0.179 RESID 58 (G): H 9.271 9.271 8.271 1.000 RESID 59 (V): N 118.434 118.434 125.006 -6.572 RESID 59 (V): C 172.973 172.973 174.489 -1.516 RESID 59 (V): CA 60.638 60.638 61.628 -0.990 RESID 59 (V): CB 36.036 36.036 32.270 3.766 RESID 59 (V): H 9.080 9.080 8.102 0.978 RESID 60 (E): N 127.915 127.915 129.211 -1.296 RESID 60 (E): C 174.464 174.464 174.198 0.266 RESID 60 (E): CA 53.751 53.751 53.604 0.147 RESID 60 (E): CB 36.042 36.042 33.630 2.412 RESID 60 (E): H 9.431 9.431 8.434 0.997 RESID 61 (L): N 127.764 127.764 127.086 0.678 RESID 61 (L): C 174.746 174.746 174.590 0.156 RESID 61 (L): CA 53.991 53.991 53.361 0.630 RESID 61 (L): CB 46.880 46.880 45.640 1.240 RESID 61 (L): H 8.730 8.730 7.955 0.775 RESID 62 (V): N 126.465 126.465 125.537 0.928 RESID 62 (V): C 174.453 174.453 174.431 0.022 RESID 62 (V): CA 62.285 62.285 61.742 0.543 RESID 62 (V): CB 35.086 35.086 31.965 3.121 RESID 62 (V): H 9.068 9.068 9.050 0.018 RESID 63 (A): N 130.444 130.444 129.025 1.419 RESID 63 (A): C 174.030 174.030 174.912 -0.882 RESID 63 (A): CA 51.250 51.250 52.150 -0.900 RESID 63 (A): CB 23.503 23.503 21.809 1.694 RESID 63 (A): H 9.124 9.124 7.893 1.231 RESID 64 (A): N 121.285 121.285 124.497 -3.212 RESID 64 (A): C 176.843 176.843 175.038 1.805 RESID 64 (A): CA 52.170 52.170 51.958 0.212 RESID 64 (A): CB 23.172 23.172 21.906 1.266 RESID 64 (A): H 7.995 7.995 8.380 -0.385 RESID 65 (T): N 109.734 109.734 114.451 -4.717 RESID 65 (T): C 176.739 176.739 173.411 3.328 RESID 65 (T): CA 61.660 61.660 59.346 2.314 RESID 65 (T): CB 68.341 68.341 69.793 -1.452 RESID 65 (T): H 8.108 8.108 8.128 -0.020 RESID 67 (F): N 123.676 123.676 115.098 8.578 RESID 67 (F): CA 56.849 56.849 56.361 0.488 RESID 67 (F): H 8.382 8.382 6.995 1.387 RESID 74 (K): C 177.704 177.704 176.288 1.416 RESID 74 (K): CA 56.028 56.028 55.575 0.453 RESID 74 (K): CB 34.062 34.062 32.256 1.806 RESID 75 (G): N 108.841 108.841 108.616 0.225 RESID 75 (G): C 174.405 174.405 173.498 0.907 RESID 75 (G): CA 46.712 46.712 44.934 1.778 RESID 75 (G): H 8.069 8.069 7.957 0.112 RESID 76 (L): N 120.093 120.093 120.142 -0.049 RESID 76 (L): C 176.997 176.997 178.236 -1.239 RESID 76 (L): CA 56.180 56.180 55.026 1.154 RESID 76 (L): CB 45.997 45.997 42.210 3.787 RESID 76 (L): H 7.623 7.623 8.279 -0.656 RESID 79 (G): C 175.675 175.675 173.329 2.346 RESID 79 (G): CA 47.099 47.099 44.597 2.502 RESID 80 (L): N 130.062 130.062 120.817 9.245 RESID 80 (L): C 176.062 176.062 175.654 0.408 RESID 80 (L): CA 55.404 55.404 54.133 1.271 RESID 80 (L): CB 43.006 43.006 43.433 -0.427 RESID 80 (L): H 9.441 9.441 7.964 1.477 RESID 81 (D): N 124.816 124.816 119.755 5.061 RESID 81 (D): C 178.992 178.992 176.145 2.847 RESID 81 (D): CA 55.769 55.769 53.459 2.311 RESID 81 (D): CB 41.947 41.947 42.409 -0.462 RESID 81 (D): H 7.854 7.854 8.389 -0.535 RESID 91 (P): C 175.297 175.297 175.455 -0.158 RESID 91 (P): CA 61.833 61.833 62.621 -0.788 RESID 91 (P): CB 33.531 33.531 32.542 0.989 RESID 92 (A): N 123.521 123.521 122.431 1.090 RESID 92 (A): C 175.643 175.643 175.933 -0.290 RESID 92 (A): CA 52.675 52.675 51.028 1.647 RESID 92 (A): CB 22.725 22.725 22.589 0.136 RESID 92 (A): H 8.829 8.829 8.089 0.740 RESID 93 (T): N 117.599 117.599 119.194 -1.595 RESID 93 (T): C 171.440 171.440 173.614 -2.174 RESID 93 (T): CA 62.066 62.066 61.922 0.144 RESID 93 (T): CB 72.352 72.352 70.976 1.376 RESID 93 (T): H 8.237 8.237 8.158 0.079 RESID 94 (L): N 129.530 129.530 128.499 1.031 RESID 94 (L): C 174.995 174.995 174.943 0.052 RESID 94 (L): CA 54.194 54.194 54.091 0.103 RESID 94 (L): CB 47.165 47.165 44.230 2.935 RESID 94 (L): H 8.732 8.732 8.364 0.368 RESID 95 (L): N 124.181 124.181 122.944 1.237 RESID 95 (L): C 175.270 175.270 175.166 0.104 RESID 95 (L): CA 55.533 55.533 54.407 1.126 RESID 95 (L): CB 46.672 46.672 45.354 1.318 RESID 95 (L): H 9.485 9.485 8.788 0.697 RESID 96 (L): N 123.444 123.444 122.844 0.600 RESID 96 (L): C 174.997 174.997 175.894 -0.897 RESID 96 (L): CA 55.313 55.313 53.807 1.506 RESID 96 (L): CB 45.148 45.148 42.950 2.198 RESID 96 (L): H 8.836 8.836 8.667 0.169 RESID 97 (Q): N 121.545 121.545 121.555 -0.010 RESID 97 (Q): C 174.324 174.324 174.243 0.081 RESID 97 (Q): CA 55.388 55.388 53.630 1.758 RESID 97 (Q): CB 37.524 37.524 31.928 5.596 RESID 97 (Q): H 9.566 9.566 8.880 0.686 RESID 98 (Y): N 122.246 122.246 120.951 1.295 RESID 98 (Y): C 173.409 173.409 175.578 -2.169 RESID 98 (Y): CA 55.655 55.655 56.102 -0.447 RESID 98 (Y): CB 43.208 43.208 41.671 1.537 RESID 98 (Y): H 9.053 9.053 8.903 0.150 RESID 99 (Y): N 126.872 126.872 123.482 3.390 RESID 99 (Y): C 175.310 175.310 174.384 0.926 RESID 99 (Y): CA 54.756 54.756 55.602 -0.846 RESID 99 (Y): CB 39.635 39.635 37.700 1.935 RESID 99 (Y): H 8.344 8.344 9.349 -1.005 RESID 100 (P): C 178.304 178.304 177.916 0.388 RESID 100 (P): CA 65.410 65.410 64.549 0.861 RESID 100 (P): CB 33.107 33.107 32.288 0.819 RESID 101 (M): N 114.703 114.703 118.415 -3.712 RESID 101 (M): C 178.218 178.218 176.105 2.113 RESID 101 (M): CA 54.147 54.147 55.655 -1.508 RESID 101 (M): CB 30.956 30.956 32.933 -1.977 RESID 101 (M): H 9.432 9.432 8.174 1.258 RESID 102 (G): N 117.671 117.671 107.515 10.156 RESID 102 (G): C 175.611 175.611 174.466 1.145 RESID 102 (G): CA 47.452 47.452 46.092 1.360 RESID 102 (G): H 8.671 8.671 8.205 0.466 RESID 103 (G): N 111.298 111.298 112.605 -1.307 RESID 103 (G): C 174.054 174.054 173.447 0.607 RESID 103 (G): CA 46.820 46.820 44.706 2.115 RESID 103 (G): H 9.436 9.436 8.142 1.294 RESID 104 (T): N 109.330 109.330 112.833 -3.503 RESID 104 (T): C 174.248 174.248 173.735 0.513 RESID 104 (T): CA 61.454 61.454 61.446 0.008 RESID 104 (T): CB 72.711 72.711 69.580 3.131 RESID 104 (T): H 7.321 7.321 7.620 -0.299 RESID 105 (N): C 175.032 175.032 174.594 0.438 RESID 105 (N): CA 53.413 53.413 53.214 0.199 RESID 105 (N): CB 38.843 38.843 38.730 0.113 RESID 106 (S): N 113.116 113.116 116.531 -3.415 RESID 106 (S): C 175.961 175.961 175.169 0.792 RESID 106 (S): CA 59.289 59.289 58.474 0.815 RESID 106 (S): CB 65.208 65.208 64.293 0.915 RESID 106 (S): H 7.487 7.487 7.756 -0.269 RESID 107 (A): N 132.317 132.317 129.894 2.423 RESID 107 (A): C 176.554 176.554 177.650 -1.096 RESID 107 (A): CA 54.999 54.999 53.319 1.679 RESID 107 (A): CB 19.530 19.530 19.166 0.364 RESID 107 (A): H 8.891 8.891 8.564 0.327 RESID 108 (F): N 116.265 116.265 117.342 -1.077 RESID 108 (F): C 174.254 174.254 175.394 -1.140 RESID 108 (F): CA 56.664 56.664 57.519 -0.855 RESID 108 (F): CB 41.235 41.235 40.488 0.747 RESID 108 (F): H 7.592 7.592 7.630 -0.038 RESID 109 (Q): N 128.401 128.401 123.571 4.830 RESID 109 (Q): C 172.298 172.298 173.741 -1.443 RESID 109 (Q): CA 52.937 52.937 52.736 0.201 RESID 109 (Q): CB 29.980 29.980 28.930 1.050 RESID 109 (Q): H 9.095 9.095 8.595 0.500 RESID 110 (P): C 175.005 175.005 175.014 -0.009 RESID 110 (P): CA 62.224 62.224 62.143 0.081 RESID 110 (P): CB 34.129 34.129 31.968 2.161 RESID 111 (Y): N 115.731 115.731 115.561 0.170 RESID 111 (Y): C 173.783 173.783 173.190 0.593 RESID 111 (Y): CA 57.072 57.072 55.810 1.262 RESID 111 (Y): CB 39.435 39.435 39.982 -0.547 RESID 111 (Y): H 8.510 8.510 7.507 1.003 RESID 112 (G): N 103.737 103.737 107.432 -3.695 RESID 112 (G): C 172.014 172.014 172.383 -0.369 RESID 112 (G): CA 44.644 44.644 44.147 0.497 RESID 112 (G): H 8.149 8.149 8.503 -0.354 RESID 113 (G): N 108.372 108.372 109.438 -1.066 RESID 113 (G): C 171.486 171.486 171.949 -0.463 RESID 113 (G): CA 46.840 46.840 45.588 1.252 RESID 113 (G): H 9.028 9.028 8.849 0.179 RESID 114 (L): N 120.469 120.469 119.062 1.407 RESID 114 (L): C 175.878 175.878 174.531 1.347 RESID 114 (L): CA 54.611 54.611 53.785 0.826 RESID 114 (L): CB 48.977 48.977 46.676 2.300 RESID 114 (L): H 8.741 8.741 8.168 0.573 RESID 115 (G): N 111.145 111.145 105.680 5.465 RESID 115 (G): C 171.336 171.336 171.845 -0.509 RESID 115 (G): CA 47.855 47.855 45.953 1.902 RESID 115 (G): H 8.952 8.952 8.615 0.337 RESID 116 (V): N 118.641 118.641 114.216 4.425 RESID 116 (V): C 172.617 172.617 173.544 -0.927 RESID 116 (V): CA 60.716 60.716 59.985 0.731 RESID 116 (V): CB 37.372 37.372 36.143 1.229 RESID 116 (V): H 8.844 8.844 8.658 0.186 RESID 117 (N): N 123.839 123.839 118.775 5.064 RESID 117 (N): C 171.105 171.105 173.272 -2.167 RESID 117 (N): CA 52.942 52.942 51.859 1.083 RESID 117 (N): CB 44.578 44.578 42.294 2.284 RESID 117 (N): H 9.647 9.647 8.555 1.092 RESID 118 (Y): N 125.160 125.160 122.723 2.437 RESID 118 (Y): C 174.349 174.349 174.808 -0.459 RESID 118 (Y): CA 56.557 56.557 57.450 -0.893 RESID 118 (Y): CB 42.564 42.564 42.919 -0.355 RESID 118 (Y): H 8.989 8.989 8.801 0.188 RESID 119 (T): N 124.319 124.319 121.663 2.656 RESID 119 (T): C 171.231 171.231 173.712 -2.481 RESID 119 (T): CA 62.951 62.951 61.883 1.067 RESID 119 (T): CB 72.427 72.427 70.225 2.202 RESID 119 (T): H 8.806 8.806 8.970 -0.164 RESID 120 (T): N 119.978 119.978 119.358 0.620 RESID 120 (T): C 171.174 171.174 173.348 -2.174 RESID 120 (T): CA 59.197 59.197 61.675 -2.478 RESID 120 (T): CB 72.088 72.088 71.169 0.919 RESID 120 (T): H 7.559 7.559 8.332 -0.773 RESID 121 (F): C 175.289 175.289 174.573 0.716 RESID 121 (F): CB 44.369 44.369 40.400 3.969 RESID 122 (F): N 117.578 117.578 122.056 -4.478 RESID 122 (F): C 172.555 172.555 173.853 -1.298 RESID 122 (F): CA 56.884 56.884 56.289 0.595 RESID 122 (F): CB 40.231 40.231 40.557 -0.326 RESID 122 (F): H 8.541 8.541 6.602 1.939 RESID 123 (D): N 116.448 116.448 120.078 -3.630 RESID 123 (D): C 175.240 175.240 174.430 0.810 RESID 123 (D): CA 55.834 55.834 55.145 0.689 RESID 123 (D): CB 39.844 39.844 41.168 -1.324 RESID 123 (D): H 8.940 8.940 8.659 0.281 RESID 124 (E): C 177.545 177.545 174.836 2.709 RESID 124 (E): CA 59.890 59.890 55.340 4.550 RESID 124 (E): CB 29.458 29.458 32.264 -2.805 RESID 125 (D): N 126.424 126.424 119.997 6.427 RESID 125 (D): C 176.191 176.191 176.160 0.031 RESID 125 (D): CA 54.011 54.011 54.389 -0.377 RESID 125 (D): CB 43.549 43.549 41.115 2.434 RESID 125 (D): H 9.100 9.100 8.504 0.596 RESID 126 (L): N 127.990 127.990 118.341 9.649 RESID 126 (L): C 175.808 175.808 176.027 -0.219 RESID 126 (L): CA 56.268 56.268 55.423 0.845 RESID 126 (L): CB 44.856 44.856 42.844 2.012 RESID 126 (L): H 8.570 8.570 7.521 1.049 RESID 127 (A): N 124.126 124.126 122.555 1.571 RESID 127 (A): C 179.833 179.833 176.519 3.314 RESID 127 (A): CA 52.721 52.721 53.044 -0.323 RESID 127 (A): CB 20.059 20.059 19.464 0.595 RESID 127 (A): H 7.885 7.885 8.113 -0.228 RESID 129 (N): C 176.927 176.927 175.819 1.108 RESID 129 (N): CB 37.473 37.473 37.423 0.050 RESID 130 (R): N 117.748 117.748 120.904 -3.156 RESID 130 (R): C 179.430 179.430 177.336 2.094 RESID 130 (R): CA 56.843 56.843 58.757 -1.914 RESID 130 (R): CB 30.326 30.326 30.340 -0.014 RESID 130 (R): H 7.435 7.435 7.585 -0.150 RESID 131 (K): N 122.261 122.261 120.513 1.748 RESID 131 (K): C 180.937 180.937 179.029 1.908 RESID 131 (K): CA 60.461 60.461 60.000 0.461 RESID 131 (K): CB 32.911 32.911 32.213 0.698 RESID 131 (K): H 7.945 7.945 8.064 -0.119 RESID 132 (A): N 122.083 122.083 120.032 2.051 RESID 132 (A): C 178.748 178.748 178.974 -0.226 RESID 132 (A): CA 55.369 55.369 54.366 1.003 RESID 132 (A): CB 19.129 19.129 17.988 1.141 RESID 132 (A): H 7.770 7.770 8.286 -0.516 RESID 133 (Q): N 116.102 116.102 116.779 -0.677 RESID 133 (Q): C 175.525 175.525 177.020 -1.495 RESID 133 (Q): CA 57.098 57.098 56.682 0.416 RESID 133 (Q): CB 30.355 30.355 29.542 0.813 RESID 133 (Q): H 7.302 7.302 7.892 -0.590 RESID 134 (G): N 104.444 104.444 105.365 -0.921 RESID 134 (G): C 174.460 174.460 174.500 -0.040 RESID 134 (G): CA 45.882 45.882 44.794 1.088 RESID 134 (G): H 7.596 7.596 7.907 -0.311 RESID 135 (F): N 119.775 119.775 121.370 -1.595 RESID 135 (F): C 174.922 174.922 175.161 -0.239 RESID 135 (F): CA 58.894 58.894 57.999 0.895 RESID 135 (F): CB 40.291 40.291 41.121 -0.830 RESID 135 (F): H 7.737 7.737 7.673 0.064 RESID 136 (S): N 115.673 115.673 116.283 -0.610 RESID 136 (S): C 174.415 174.415 173.882 0.533 RESID 136 (S): CA 59.679 59.679 58.819 0.860 RESID 136 (S): CB 66.246 66.246 64.296 1.950 RESID 136 (S): H 8.862 8.862 8.665 0.197 RESID 137 (S): N 114.341 114.341 114.190 0.151 RESID 137 (S): C 172.164 172.164 172.900 -0.736 RESID 137 (S): CA 58.955 58.955 57.794 1.161 RESID 137 (S): CB 65.592 65.592 65.058 0.534 RESID 137 (S): H 7.912 7.912 7.904 0.008 RESID 138 (M): N 120.555 120.555 121.363 -0.808 RESID 138 (M): C 173.189 173.189 175.115 -1.926 RESID 138 (M): CA 55.879 55.879 55.736 0.143 RESID 138 (M): CB 36.962 36.962 34.164 2.798 RESID 138 (M): H 8.461 8.461 8.383 0.078 RESID 141 (Q): C 176.182 176.182 174.737 1.445 RESID 141 (Q): CB 31.435 31.435 29.402 2.033 RESID 142 (D): N 124.414 124.414 120.762 3.652 RESID 142 (D): C 175.702 175.702 174.713 0.989 RESID 142 (D): CA 56.307 56.307 54.267 2.040 RESID 142 (D): CB 41.738 41.738 42.049 -0.311 RESID 142 (D): H 8.728 8.728 8.745 -0.017 RESID 143 (S): N 114.920 114.920 116.805 -1.885 RESID 143 (S): C 172.289 172.289 173.318 -1.029 RESID 143 (S): CA 57.652 57.652 57.821 -0.169 RESID 143 (S): CB 66.215 66.215 63.873 2.342 RESID 143 (S): H 8.703 8.703 8.114 0.589 RESID 144 (W): N 126.444 126.444 124.053 2.391 RESID 144 (W): C 177.307 177.307 175.774 1.533 RESID 144 (W): CA 56.875 56.875 54.501 2.374 RESID 144 (W): CB 33.364 33.364 30.010 3.354 RESID 144 (W): H 8.101 8.101 7.509 0.592 RESID 145 (G): N 108.757 108.757 109.585 -0.828 RESID 145 (G): C 171.985 171.985 173.198 -1.213 RESID 145 (G): CA 46.548 46.548 43.942 2.606 RESID 145 (G): H 8.889 8.889 8.231 0.658 RESID 146 (L): N 121.579 121.579 122.932 -1.353 RESID 146 (L): C 174.909 174.909 176.302 -1.393 RESID 146 (L): CA 56.175 56.175 54.999 1.176 RESID 146 (L): CB 45.163 45.163 41.710 3.453 RESID 146 (L): H 9.035 9.035 7.876 1.159 RESID 147 (A): N 121.342 121.342 127.577 -6.235 RESID 147 (A): C 175.588 175.588 176.302 -0.714 RESID 147 (A): CA 50.934 50.934 50.129 0.805 RESID 147 (A): CB 25.105 25.105 22.766 2.339 RESID 147 (A): H 8.123 8.123 9.002 -0.879 RESID 148 (G): N 106.598 106.598 107.328 -0.730 RESID 148 (G): C 171.829 171.829 171.723 0.106 RESID 148 (G): CA 44.748 44.748 44.537 0.211 RESID 148 (G): H 9.216 9.216 8.151 1.065 RESID 149 (E): N 122.775 122.775 121.861 0.914 RESID 149 (E): C 174.078 174.078 173.980 0.098 RESID 149 (E): CA 55.802 55.802 55.196 0.606 RESID 149 (E): CB 38.415 38.415 33.619 4.796 RESID 149 (E): H 8.493 8.493 8.085 0.408 RESID 150 (L): N 126.310 126.310 126.465 -0.155 RESID 150 (L): C 174.309 174.309 174.710 -0.401 RESID 150 (L): CA 54.942 54.942 54.341 0.601 RESID 150 (L): CB 48.491 48.491 45.453 3.038 RESID 150 (L): H 8.580 8.580 7.916 0.664 RESID 151 (G): N 109.909 109.909 111.771 -1.862 RESID 151 (G): C 170.538 170.538 171.785 -1.247 RESID 151 (G): CA 46.620 46.620 45.731 0.889 RESID 151 (G): H 8.115 8.115 8.296 -0.181 RESID 152 (F): N 111.012 111.012 116.199 -5.187 RESID 152 (F): C 171.455 171.455 173.413 -1.958 RESID 152 (F): CA 58.712 58.712 56.694 2.018 RESID 152 (F): CB 42.495 42.495 44.076 -1.581 RESID 152 (F): H 8.365 8.365 8.999 -0.634 RESID 153 (D): N 119.057 119.057 120.285 -1.228 RESID 153 (D): C 176.522 176.522 174.580 1.942 RESID 153 (D): CA 53.466 53.466 53.757 -0.291 RESID 153 (D): CB 45.097 45.097 43.381 1.716 RESID 153 (D): H 8.014 8.014 8.665 -0.651 RESID 154 (Y): N 123.640 123.640 128.150 -4.510 RESID 154 (Y): C 175.593 175.593 174.658 0.935 RESID 154 (Y): CA 57.888 57.888 56.779 1.109 RESID 154 (Y): CB 42.822 42.822 38.825 3.997 RESID 154 (Y): H 9.744 9.744 8.376 1.368 RESID 155 (M): N 126.409 126.409 121.382 5.027 RESID 155 (M): C 174.938 174.938 174.859 0.079 RESID 155 (M): CA 55.410 55.410 55.172 0.238 RESID 155 (M): CB 29.170 29.170 33.882 -4.712 RESID 155 (M): H 8.659 8.659 8.261 0.398 RESID 156 (L): N 125.396 125.396 122.566 2.830 RESID 156 (L): C 177.567 177.567 177.724 -0.157 RESID 156 (L): CA 56.573 56.573 55.207 1.366 RESID 156 (L): CB 43.912 43.912 43.199 0.713 RESID 156 (L): H 9.232 9.232 8.593 0.639 RESID 157 (N): N 114.903 114.903 115.735 -0.832 RESID 157 (N): C 173.568 173.568 175.744 -2.176 RESID 157 (N): CA 53.192 53.192 54.519 -1.327 RESID 157 (N): CB 37.911 37.911 37.999 -0.088 RESID 157 (N): H 8.099 8.099 8.063 0.036 RESID 158 (E): N 114.724 114.724 118.273 -3.549 RESID 158 (E): C 176.032 176.032 177.500 -1.468 RESID 158 (E): CA 60.678 60.678 58.058 2.620 RESID 158 (E): CB 30.515 30.515 30.382 0.133 RESID 158 (E): H 8.625 8.625 8.588 0.037 RESID 159 (H): N 111.022 111.022 116.067 -5.045 RESID 159 (H): C 173.158 173.158 173.843 -0.685 RESID 159 (H): CA 57.436 57.436 56.253 1.183 RESID 159 (H): CB 33.392 33.392 32.083 1.309 RESID 159 (H): H 8.201 8.201 8.148 0.053 RESID 160 (A): N 122.967 122.967 120.322 2.645 RESID 160 (A): C 176.212 176.212 174.858 1.354 RESID 160 (A): CA 52.322 52.322 51.479 0.843 RESID 160 (A): CB 22.426 22.426 20.562 1.864 RESID 160 (A): H 8.389 8.389 7.544 0.845 RESID 161 (L): N 116.648 116.648 114.444 2.204 RESID 161 (L): C 174.922 174.922 174.874 0.048 RESID 161 (L): CA 54.885 54.885 53.686 1.199 RESID 161 (L): CB 46.495 46.495 44.776 1.719 RESID 161 (L): H 8.616 8.616 7.987 0.629 RESID 162 (F): N 121.938 121.938 119.419 2.519 RESID 162 (F): C 171.989 171.989 174.421 -2.432 RESID 162 (F): CA 57.018 57.018 56.337 0.681 RESID 162 (F): CB 44.089 44.089 41.713 2.376 RESID 162 (F): H 9.221 9.221 8.564 0.657 RESID 163 (N): N 127.932 127.932 126.654 1.278 RESID 163 (N): C 171.357 171.357 173.856 -2.499 RESID 163 (N): CA 52.949 52.949 52.940 0.009 RESID 163 (N): CB 47.040 47.040 41.377 5.663 RESID 163 (N): H 7.735 7.735 8.081 -0.346 RESID 164 (M): N 120.121 120.121 120.411 -0.290 RESID 164 (M): C 172.837 172.837 173.851 -1.014 RESID 164 (M): CA 55.914 55.914 54.260 1.654 RESID 164 (M): CB 38.643 38.643 35.749 2.894 RESID 164 (M): H 7.092 7.092 9.189 -2.097 RESID 165 (A): N 120.745 120.745 124.703 -3.958 RESID 165 (A): C 174.047 174.047 174.488 -0.441 RESID 165 (A): CA 52.414 52.414 51.243 1.171 RESID 165 (A): CB 23.143 23.143 22.645 0.498 RESID 165 (A): H 8.370 8.370 8.979 -0.609 RESID 166 (V): N 118.385 118.385 113.995 4.390 RESID 166 (V): C 172.556 172.556 174.239 -1.683 RESID 166 (V): CA 60.628 60.628 60.851 -0.223 RESID 166 (V): CB 36.127 36.127 32.845 3.282 RESID 166 (V): H 8.723 8.723 7.862 0.861 RESID 167 (W): N 123.258 123.258 128.472 -5.214 RESID 167 (W): C 174.016 174.016 175.326 -1.310 RESID 167 (W): CA 57.604 57.604 55.372 2.232 RESID 167 (W): CB 33.659 33.659 32.354 1.305 RESID 167 (W): H 9.312 9.312 8.420 0.892 RESID 168 (Y): N 121.455 121.455 124.871 -3.416 RESID 168 (Y): C 175.110 175.110 173.913 1.197 RESID 168 (Y): CA 57.186 57.186 57.647 -0.461 RESID 168 (Y): CB 42.440 42.440 43.020 -0.580 RESID 168 (Y): H 8.398 8.398 8.591 -0.193 RESID 169 (M): N 124.800 124.800 121.589 3.211 RESID 169 (M): C 172.688 172.688 173.961 -1.273 RESID 169 (M): CA 55.640 55.640 55.277 0.363 RESID 169 (M): CB 34.143 34.143 34.039 0.104 RESID 169 (M): H 8.131 8.131 8.295 -0.164 RESID 170 (D): N 122.780 122.780 125.874 -3.094 RESID 170 (D): C 174.864 174.864 175.376 -0.512 RESID 170 (D): CA 54.883 54.883 53.803 1.080 RESID 170 (D): CB 41.678 41.678 44.072 -2.394 RESID 170 (D): H 8.191 8.191 8.376 -0.185 RESID 171 (I): N 127.252 127.252 120.175 7.077 RESID 171 (I): C 174.476 174.476 174.668 -0.192 RESID 171 (I): CA 60.943 60.943 61.921 -0.978 RESID 171 (I): CB 40.521 40.521 38.329 2.192 RESID 171 (I): H 7.805 7.805 8.284 -0.479 RESID 172 (D): N 129.369 129.369 125.927 3.442 RESID 172 (D): C 174.520 174.520 175.857 -1.337 RESID 172 (D): CA 53.801 53.801 53.112 0.689 RESID 172 (D): CB 43.089 43.089 43.288 -0.199 RESID 172 (D): H 8.541 8.541 8.411 0.130 RESID 173 (T): N 118.920 118.920 112.745 6.175 RESID 173 (T): C 172.170 172.170 173.838 -1.668 RESID 173 (T): CA 60.936 60.936 60.760 0.176 RESID 173 (T): CB 70.002 70.002 70.844 -0.842 RESID 173 (T): H 8.814 8.814 7.968 0.846 RESID 176 (S): C 174.672 174.672 173.725 0.947 RESID 176 (S): CA 58.834 58.834 58.156 0.678 RESID 176 (S): CB 64.984 64.984 61.980 3.004 RESID 177 (I): N 121.645 121.645 123.099 -1.454 RESID 177 (I): C 174.945 174.945 174.678 0.267 RESID 177 (I): CA 62.346 62.346 60.336 2.010 RESID 177 (I): CB 40.139 40.139 39.009 1.130 RESID 177 (I): H 7.993 7.993 7.693 0.300 RESID 178 (N): N 127.223 127.223 126.517 0.706 RESID 178 (N): C 179.120 179.120 175.554 3.566 RESID 178 (N): CA 55.663 55.663 53.164 2.498 RESID 178 (N): CB 41.919 41.919 38.866 3.053 RESID 178 (N): H 7.882 7.882 8.744 -0.862 RESID 182 (A): N 124.095 124.095 123.610 0.485 RESID 182 (A): C 177.680 177.680 175.781 1.899 RESID 182 (A): CA 54.216 54.216 52.792 1.424 RESID 182 (A): CB 19.769 19.769 19.640 0.129 RESID 182 (A): H 8.100 8.100 7.693 0.407 RESID 183 (L): N 118.394 118.394 121.516 -3.122 RESID 183 (L): C 177.352 177.352 176.341 1.011 RESID 183 (L): CA 55.827 55.827 55.503 0.324 RESID 183 (L): CB 43.184 43.184 43.921 -0.737 RESID 183 (L): H 7.854 7.854 8.022 -0.168 RESID 184 (G): N 107.897 107.897 113.364 -5.467 RESID 184 (G): C 174.288 174.288 173.519 0.769 RESID 184 (G): CA 46.676 46.676 44.648 2.028 RESID 184 (G): H 7.883 7.883 8.345 -0.462 RESID 185 (V): N 118.254 118.254 118.505 -0.251 RESID 185 (V): C 175.475 175.475 174.567 0.908 RESID 185 (V): CA 63.048 63.048 61.424 1.624 RESID 185 (V): CB 33.471 33.471 31.556 1.915 RESID 185 (V): H 7.676 7.676 8.129 -0.453 RESID 186 (N): N 121.756 121.756 126.241 -4.485 RESID 186 (N): C 174.724 174.724 175.057 -0.333 RESID 186 (N): CA 54.593 54.593 53.094 1.499 RESID 186 (N): CB 39.898 39.898 38.338 1.560 RESID 186 (N): H 8.331 8.331 8.902 -0.571 RESID 187 (K): N 120.959 120.959 122.381 -1.422 RESID 187 (K): C 174.652 174.652 175.418 -0.766 RESID 187 (K): CA 57.198 57.198 56.497 0.701 RESID 187 (K): CB 34.043 34.043 33.144 0.899 RESID 187 (K): H 8.031 8.031 8.260 -0.229 RESID 189 (K): C 176.088 176.088 176.018 0.070 RESID 189 (K): CA 57.442 57.442 55.844 1.598 RESID 190 (V): N 121.122 121.122 118.058 3.064 RESID 190 (V): C 175.545 175.545 175.122 0.423 RESID 190 (V): CA 63.121 63.121 63.220 -0.099 RESID 190 (V): CB 33.948 33.948 30.909 3.039 RESID 190 (V): H 8.067 8.067 8.466 -0.399 RESID 191 (D): N 124.022 124.022 117.056 6.966 RESID 191 (D): C 175.710 175.710 175.901 -0.191 RESID 191 (D): CA 55.269 55.269 54.868 0.401 RESID 191 (D): CB 41.978 41.978 40.978 1.000 RESID 191 (D): H 8.282 8.282 7.981 0.301 RESID 192 (V): N 118.928 118.928 121.730 -2.802 RESID 192 (V): C 175.433 175.433 175.139 0.294 RESID 192 (V): CA 62.820 62.820 63.407 -0.587 RESID 192 (V): CB 34.105 34.105 32.224 1.881 RESID 192 (V): H 7.877 7.877 8.245 -0.368 RESID 193 (D): N 124.364 124.364 127.457 -3.093 RESID 193 (D): C 176.118 176.118 175.149 0.969 RESID 193 (D): CA 55.211 55.211 53.273 1.938 RESID 193 (D): CB 42.033 42.033 42.588 -0.555 RESID 193 (D): H 8.335 8.335 8.416 -0.081 RESID 198 (V): N 126.400 126.400 126.678 -0.278 RESID 198 (V): C 174.600 174.600 175.011 -0.411 RESID 198 (V): CA 60.440 60.440 61.123 -0.683 RESID 198 (V): CB 35.100 35.100 32.753 2.347 RESID 198 (V): H 8.474 8.474 8.094 0.380 RESID 199 (Y): N 123.900 123.900 125.533 -1.633 RESID 199 (Y): C 173.600 173.600 174.281 -0.681 RESID 199 (Y): CA 55.510 55.510 57.682 -2.172 RESID 199 (Y): CB 40.630 40.630 42.612 -1.982 RESID 199 (Y): H 8.748 8.748 8.403 0.345 RESID 200 (M): N 123.700 123.700 123.196 0.504 RESID 200 (M): CA 49.420 49.420 54.551 -5.131 RESID 200 (M): H 9.057 9.057 8.866 0.191 RESID 201 (I): C 174.016 174.016 174.740 -0.724 RESID 201 (I): CA 60.474 60.474 59.100 1.373 RESID 201 (I): CB 42.435 42.435 42.208 0.227 RESID 202 (G): N 113.215 113.215 110.799 2.416 RESID 202 (G): C 170.124 170.124 172.114 -1.990 RESID 202 (G): CA 47.560 47.560 45.083 2.477 RESID 202 (G): H 8.646 8.646 7.843 0.803 RESID 203 (F): N 116.782 116.782 117.993 -1.211 RESID 203 (F): C 174.063 174.063 174.955 -0.892 RESID 203 (F): CA 56.451 56.451 56.511 -0.060 RESID 203 (F): CB 45.699 45.699 44.017 1.682 RESID 203 (F): H 8.482 8.482 8.589 -0.107 RESID 204 (G): N 105.936 105.936 105.345 0.591 RESID 204 (G): C 171.097 171.097 172.371 -1.274 RESID 204 (G): CA 47.474 47.474 45.059 2.415 RESID 204 (G): H 9.003 9.003 8.327 0.676 RESID 205 (Y): N 121.196 121.196 118.988 2.208 RESID 205 (Y): C 172.994 172.994 174.622 -1.628 RESID 205 (Y): CA 57.686 57.686 57.542 0.144 RESID 205 (Y): CB 45.190 45.190 43.613 1.577 RESID 205 (Y): H 9.413 9.413 8.289 1.124 RESID 206 (K): N 126.788 126.788 124.625 2.163 RESID 206 (K): C 174.161 174.161 175.892 -1.731 RESID 206 (K): CA 55.430 55.430 55.705 -0.275 RESID 206 (K): CB 35.425 35.425 33.481 1.944 RESID 206 (K): H 8.364 8.364 8.434 -0.070 RESID 207 (F): N 126.168 126.168 126.312 -0.144 RESID 207 (F): C 175.094 175.094 176.121 -1.027 RESID 207 (F): CA 58.690 58.690 59.396 -0.706 RESID 207 (F): CB 41.663 41.663 40.070 1.593 RESID 207 (F): H 9.308 9.308 8.257 1.051 RESID 208 (L): N 123.199 123.199 123.336 -0.137 RESID 208 (L): C 176.580 176.580 176.556 0.024 RESID 208 (L): CA 55.471 55.471 54.931 0.540 RESID 208 (L): CB 44.713 44.713 42.464 2.249 RESID 208 (L): H 8.376 8.376 8.465 -0.089 RESID 209 (E): N 121.960 121.960 122.518 -0.558 RESID 209 (E): C 176.226 176.226 175.748 0.478 RESID 209 (E): CA 57.732 57.732 55.923 1.809 RESID 209 (E): CB 31.453 31.453 30.715 0.738 RESID 209 (E): H 8.500 8.500 8.677 -0.177 N HA C CA CB H RESID 3 (K): 2.419 ----- -1.019 0.274 -1.331 0.593 RESID 4 (A): -0.407 ----- 0.056 1.058 -0.387 0.448 RESID 5 (G): 1.461 ----- -0.082 0.271 ----- 0.520 RESID 6 (D): -0.139 ----- -0.775 0.964 -0.391 0.031 RESID 7 (F): 0.404 ----- -1.377 -0.881 3.139 -0.236 RESID 8 (I): 8.654 ----- -0.680 1.856 2.048 -0.199 RESID 9 (I): 0.486 ----- -1.804 -0.159 2.011 0.291 RESID 10 (R): -1.378 ----- -0.326 -0.300 0.396 0.359 RESID 11 (G): -7.568 ----- 0.098 -0.520 ----- -0.144 RESID 12 (G): 2.007 ----- -0.720 3.265 ----- 0.559 RESID 13 (F): 0.192 ----- -0.808 -0.398 -0.508 0.296 RESID 18 (P): ----- ----- 0.503 1.172 1.238 ----- RESID 19 (D): -0.268 ----- 0.756 1.099 -0.065 -0.020 RESID 20 (D): 3.009 ----- -0.118 0.130 0.675 0.058 RESID 21 (S): 1.965 ----- 1.738 2.137 1.003 0.489 RESID 22 (S): 1.006 ----- 0.185 1.387 1.710 0.164 RESID 23 (S): -3.356 ----- -0.352 1.799 0.450 -0.460 RESID 24 (D): 0.031 ----- 1.006 1.594 -0.732 -0.213 RESID 25 (I): -1.805 ----- 0.921 1.662 1.422 -0.376 RESID 26 (K): 1.990 ----- -0.114 0.954 0.584 0.536 RESID 27 (L): -1.557 ----- 0.687 1.363 0.794 -0.234 RESID 28 (D): 0.916 ----- 0.949 1.869 2.080 0.081 RESID 29 (G): -0.016 ----- 0.159 1.566 ----- 0.020 RESID 30 (A): 1.252 ----- 0.307 2.223 -0.322 0.547 RESID 31 (K): 0.950 ----- -1.074 -0.481 1.002 -0.339 RESID 32 (Q): 4.802 ----- 1.045 1.214 0.047 0.306 RESID 33 (R): 1.732 ----- 2.247 0.535 1.864 -0.092 RESID 36 (K): ----- ----- 0.701 0.812 0.595 ----- RESID 37 (A): -2.075 ----- 0.480 1.000 1.452 -0.117 RESID 38 (T): -2.532 ----- 0.376 0.360 1.920 -0.335 RESID 39 (V): -1.290 ----- -0.253 0.271 1.625 0.171 RESID 40 (D): 2.117 ----- 0.787 1.576 1.546 0.062 RESID 41 (S): -2.441 ----- -0.367 1.268 0.953 -0.361 RESID 42 (D): -3.818 ----- 0.298 1.354 2.637 -0.428 RESID 43 (T): ----- ----- 0.950 -0.091 1.036 ----- RESID 44 (Q): 2.459 ----- 1.626 0.363 4.303 -0.028 RESID 45 (L): 1.544 ----- -0.008 2.064 -0.106 -0.204 RESID 46 (G): 1.423 ----- 0.318 -0.968 ----- 1.077 RESID 47 (L): 2.823 ----- 1.044 -0.688 1.667 0.590 RESID 48 (T): -1.093 ----- -0.952 0.073 1.209 0.689 RESID 49 (F): -2.248 ----- -0.623 -0.222 3.825 0.421 RESID 50 (T): 0.723 ----- -0.169 2.281 3.532 0.167 RESID 51 (Y): 2.924 ----- -1.058 1.341 3.709 1.126 RESID 52 (M): 4.829 ----- -0.787 -3.827 -2.993 -0.330 RESID 53 (F): -0.730 ----- -0.911 1.562 -2.951 -1.382 RESID 54 (A): 1.250 ----- -2.611 -1.731 4.745 0.788 RESID 55 (D): -0.174 ----- -0.905 2.037 0.471 -0.189 RESID 56 (K): -6.906 ----- -0.040 -0.546 4.052 -1.016 RESID 57 (W): -6.883 ----- -2.311 0.404 2.597 -1.366 RESID 58 (G): 1.964 ----- 0.592 0.179 ----- 1.000 RESID 59 (V): -6.572 ----- -1.516 -0.990 3.766 0.978 RESID 60 (E): -1.296 ----- 0.266 0.147 2.412 0.997 RESID 61 (L): 0.678 ----- 0.156 0.630 1.240 0.775 RESID 62 (V): 0.928 ----- 0.022 0.543 3.121 0.018 RESID 63 (A): 1.419 ----- -0.882 -0.900 1.694 1.231 RESID 64 (A): -3.212 ----- 1.805 0.212 1.266 -0.385 RESID 65 (T): -4.717 ----- 3.328 2.314 -1.452 -0.020 RESID 67 (F): 8.578 ----- ----- 0.488 ----- 1.387 RESID 74 (K): ----- ----- 1.416 0.453 1.806 ----- RESID 75 (G): 0.225 ----- 0.907 1.778 ----- 0.112 RESID 76 (L): -0.049 ----- -1.239 1.154 3.787 -0.656 RESID 79 (G): ----- ----- 2.346 2.502 ----- ----- RESID 80 (L): 9.245 ----- 0.408 1.271 -0.427 1.477 RESID 81 (D): 5.061 ----- 2.847 2.311 -0.462 -0.535 RESID 91 (P): ----- ----- -0.158 -0.788 0.989 ----- RESID 92 (A): 1.090 ----- -0.290 1.647 0.136 0.740 RESID 93 (T): -1.595 ----- -2.174 0.144 1.376 0.079 RESID 94 (L): 1.031 ----- 0.052 0.103 2.935 0.368 RESID 95 (L): 1.237 ----- 0.104 1.126 1.318 0.697 RESID 96 (L): 0.600 ----- -0.897 1.506 2.198 0.169 RESID 97 (Q): -0.010 ----- 0.081 1.758 5.596 0.686 RESID 98 (Y): 1.295 ----- -2.169 -0.447 1.537 0.150 RESID 99 (Y): 3.390 ----- 0.926 -0.846 1.935 -1.005 RESID 100 (P): ----- ----- 0.388 0.861 0.819 ----- RESID 101 (M): -3.712 ----- 2.113 -1.508 -1.977 1.258 RESID 102 (G): 10.156 ----- 1.145 1.360 ----- 0.466 RESID 103 (G): -1.307 ----- 0.607 2.115 ----- 1.294 RESID 104 (T): -3.503 ----- 0.513 0.008 3.131 -0.299 RESID 105 (N): ----- ----- 0.438 0.199 0.113 ----- RESID 106 (S): -3.415 ----- 0.792 0.815 0.915 -0.269 RESID 107 (A): 2.423 ----- -1.096 1.679 0.364 0.327 RESID 108 (F): -1.077 ----- -1.140 -0.855 0.747 -0.038 RESID 109 (Q): 4.830 ----- -1.443 0.201 1.050 0.500 RESID 110 (P): ----- ----- -0.009 0.081 2.161 ----- RESID 111 (Y): 0.170 ----- 0.593 1.262 -0.547 1.003 RESID 112 (G): -3.695 ----- -0.369 0.497 ----- -0.354 RESID 113 (G): -1.066 ----- -0.463 1.252 ----- 0.179 RESID 114 (L): 1.407 ----- 1.347 0.826 2.300 0.573 RESID 115 (G): 5.465 ----- -0.509 1.902 ----- 0.337 RESID 116 (V): 4.425 ----- -0.927 0.731 1.229 0.186 RESID 117 (N): 5.064 ----- -2.167 1.083 2.284 1.092 RESID 118 (Y): 2.437 ----- -0.459 -0.893 -0.355 0.188 RESID 119 (T): 2.656 ----- -2.481 1.067 2.202 -0.164 RESID 120 (T): 0.620 ----- -2.174 -2.478 0.919 -0.773 RESID 121 (F): ----- ----- 0.716 ----- 3.969 ----- RESID 122 (F): -4.478 ----- -1.298 0.595 -0.326 1.939 RESID 123 (D): -3.630 ----- 0.810 0.689 -1.324 0.281 RESID 124 (E): ----- ----- 2.709 4.550 -2.805 ----- RESID 125 (D): 6.427 ----- 0.031 -0.377 2.434 0.596 RESID 126 (L): 9.649 ----- -0.219 0.845 2.012 1.049 RESID 127 (A): 1.571 ----- 3.314 -0.323 0.595 -0.228 RESID 129 (N): ----- ----- 1.108 ----- 0.050 ----- RESID 130 (R): -3.156 ----- 2.094 -1.914 -0.014 -0.150 RESID 131 (K): 1.748 ----- 1.908 0.461 0.698 -0.119 RESID 132 (A): 2.051 ----- -0.226 1.003 1.141 -0.516 RESID 133 (Q): -0.677 ----- -1.495 0.416 0.813 -0.590 RESID 134 (G): -0.921 ----- -0.040 1.088 ----- -0.311 RESID 135 (F): -1.595 ----- -0.239 0.895 -0.830 0.064 RESID 136 (S): -0.610 ----- 0.533 0.860 1.950 0.197 RESID 137 (S): 0.151 ----- -0.736 1.161 0.534 0.008 RESID 138 (M): -0.808 ----- -1.926 0.143 2.798 0.078 RESID 141 (Q): ----- ----- 1.445 ----- 2.033 ----- RESID 142 (D): 3.652 ----- 0.989 2.040 -0.311 -0.017 RESID 143 (S): -1.885 ----- -1.029 -0.169 2.342 0.589 RESID 144 (W): 2.391 ----- 1.533 2.374 3.354 0.592 RESID 145 (G): -0.828 ----- -1.213 2.606 ----- 0.658 RESID 146 (L): -1.353 ----- -1.393 1.176 3.453 1.159 RESID 147 (A): -6.235 ----- -0.714 0.805 2.339 -0.879 RESID 148 (G): -0.730 ----- 0.106 0.211 ----- 1.065 RESID 149 (E): 0.914 ----- 0.098 0.606 4.796 0.408 RESID 150 (L): -0.155 ----- -0.401 0.601 3.038 0.664 RESID 151 (G): -1.862 ----- -1.247 0.889 ----- -0.181 RESID 152 (F): -5.187 ----- -1.958 2.018 -1.581 -0.634 RESID 153 (D): -1.228 ----- 1.942 -0.291 1.716 -0.651 RESID 154 (Y): -4.510 ----- 0.935 1.109 3.997 1.368 RESID 155 (M): 5.027 ----- 0.079 0.238 -4.712 0.398 RESID 156 (L): 2.830 ----- -0.157 1.366 0.713 0.639 RESID 157 (N): -0.832 ----- -2.176 -1.327 -0.088 0.036 RESID 158 (E): -3.549 ----- -1.468 2.620 0.133 0.037 RESID 159 (H): -5.045 ----- -0.685 1.183 1.309 0.053 RESID 160 (A): 2.645 ----- 1.354 0.843 1.864 0.845 RESID 161 (L): 2.204 ----- 0.048 1.199 1.719 0.629 RESID 162 (F): 2.519 ----- -2.432 0.681 2.376 0.657 RESID 163 (N): 1.278 ----- -2.499 0.009 5.663 -0.346 RESID 164 (M): -0.290 ----- -1.014 1.654 2.894 -2.097 RESID 165 (A): -3.958 ----- -0.441 1.171 0.498 -0.609 RESID 166 (V): 4.390 ----- -1.683 -0.223 3.282 0.861 RESID 167 (W): -5.214 ----- -1.310 2.232 1.305 0.892 RESID 168 (Y): -3.416 ----- 1.197 -0.461 -0.580 -0.193 RESID 169 (M): 3.211 ----- -1.273 0.363 0.104 -0.164 RESID 170 (D): -3.094 ----- -0.512 1.080 -2.394 -0.185 RESID 171 (I): 7.077 ----- -0.192 -0.978 2.192 -0.479 RESID 172 (D): 3.442 ----- -1.337 0.689 -0.199 0.130 RESID 173 (T): 6.175 ----- -1.668 0.176 -0.842 0.846 RESID 176 (S): ----- ----- 0.947 0.678 3.004 ----- RESID 177 (I): -1.454 ----- 0.267 2.010 1.130 0.300 RESID 178 (N): 0.706 ----- 3.566 2.498 3.053 -0.862 RESID 182 (A): 0.485 ----- 1.899 1.424 0.129 0.407 RESID 183 (L): -3.122 ----- 1.011 0.324 -0.737 -0.168 RESID 184 (G): -5.467 ----- 0.769 2.028 ----- -0.462 RESID 185 (V): -0.251 ----- 0.908 1.624 1.915 -0.453 RESID 186 (N): -4.485 ----- -0.333 1.499 1.560 -0.571 RESID 187 (K): -1.422 ----- -0.766 0.701 0.899 -0.229 RESID 189 (K): ----- ----- 0.070 1.598 ----- ----- RESID 190 (V): 3.064 ----- 0.423 -0.099 3.039 -0.399 RESID 191 (D): 6.966 ----- -0.191 0.401 1.000 0.301 RESID 192 (V): -2.802 ----- 0.294 -0.587 1.881 -0.368 RESID 193 (D): -3.093 ----- 0.969 1.938 -0.555 -0.081 RESID 198 (V): -0.278 ----- -0.411 -0.683 2.347 0.380 RESID 199 (Y): -1.633 ----- -0.681 -2.172 -1.982 0.345 RESID 200 (M): 0.504 ----- ----- -5.131 ----- 0.191 RESID 201 (I): ----- ----- -0.724 1.373 0.227 ----- RESID 202 (G): 2.416 ----- -1.990 2.477 ----- 0.803 RESID 203 (F): -1.211 ----- -0.892 -0.060 1.682 -0.107 RESID 204 (G): 0.591 ----- -1.274 2.415 ----- 0.676 RESID 205 (Y): 2.208 ----- -1.628 0.144 1.577 1.124 RESID 206 (K): 2.163 ----- -1.731 -0.275 1.944 -0.070 RESID 207 (F): -0.144 ----- -1.027 -0.706 1.593 1.051 RESID 208 (L): -0.137 ----- 0.024 0.540 2.249 -0.089 RESID 209 (E): -0.558 ----- 0.478 1.809 0.738 -0.177 DATA CS_STAT_INFO N RMS: 3.348 ppm Count: 154 Average Difference: -0.292 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.231 ppm Count: 169 Average Difference: 0.066 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.416 ppm Count: 168 Average Difference: -0.655 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 2.103 ppm Count: 148 Average Difference: -1.212 +/- 1.724 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 154 Average Difference: -0.169 +/- 0.616 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.012 1.381 RESID 2 (H): CA 53.804 53.804 56.391 -2.587 RESID 2 (H): CB 30.780 30.780 31.112 -0.332 RESID 3 (K): N 121.908 121.908 119.750 2.158 RESID 3 (K): C 173.475 173.475 174.851 -1.376 RESID 3 (K): CA 55.027 55.027 55.546 -0.519 RESID 3 (K): CB 35.200 35.200 34.942 0.258 RESID 3 (K): H 8.608 8.608 7.947 0.661 RESID 4 (A): N 120.771 120.771 125.867 -5.096 RESID 4 (A): C 178.118 178.118 178.008 0.110 RESID 4 (A): CA 53.439 53.439 52.247 1.192 RESID 4 (A): CB 18.049 18.049 18.028 0.021 RESID 4 (A): H 8.581 8.581 8.491 0.090 RESID 5 (G): N 112.807 112.807 114.055 -1.248 RESID 5 (G): C 173.788 173.788 174.203 -0.415 RESID 5 (G): CA 44.820 44.820 44.516 0.304 RESID 5 (G): H 9.170 9.170 8.982 0.188 RESID 6 (D): N 121.504 121.504 121.714 -0.210 RESID 6 (D): C 174.307 174.307 175.478 -1.171 RESID 6 (D): CA 55.818 55.818 55.356 0.462 RESID 6 (D): CB 41.575 41.575 41.293 0.282 RESID 6 (D): H 7.619 7.619 7.708 -0.089 RESID 7 (F): N 121.212 121.212 121.975 -0.763 RESID 7 (F): C 174.030 174.030 175.605 -1.575 RESID 7 (F): CA 56.601 56.601 58.337 -1.736 RESID 7 (F): CB 43.076 43.076 39.766 3.310 RESID 7 (F): H 8.285 8.285 8.548 -0.263 RESID 8 (I): N 128.185 128.185 122.149 6.036 RESID 8 (I): C 173.961 173.961 174.183 -0.222 RESID 8 (I): CA 61.723 61.723 60.112 1.611 RESID 8 (I): CB 43.669 43.669 42.053 1.615 RESID 8 (I): H 9.245 9.245 9.009 0.236 RESID 9 (I): N 125.624 125.624 124.642 0.982 RESID 9 (I): C 173.731 173.731 175.283 -1.552 RESID 9 (I): CA 60.290 60.290 59.858 0.432 RESID 9 (I): CB 42.091 42.091 39.371 2.720 RESID 9 (I): H 8.628 8.628 8.975 -0.347 RESID 10 (R): N 125.025 125.025 127.125 -2.100 RESID 10 (R): C 175.074 175.074 175.426 -0.352 RESID 10 (R): CA 54.494 54.494 54.653 -0.159 RESID 10 (R): CB 32.772 32.772 31.339 1.433 RESID 10 (R): H 9.225 9.225 9.105 0.120 RESID 11 (G): N 106.141 106.141 110.203 -4.062 RESID 11 (G): C 171.959 171.959 173.132 -1.173 RESID 11 (G): CA 45.207 45.207 43.382 1.825 RESID 11 (G): H 8.885 8.885 8.414 0.471 RESID 12 (G): N 107.818 107.818 104.729 3.089 RESID 12 (G): C 171.465 171.465 171.664 -0.199 RESID 12 (G): CA 47.313 47.313 45.418 1.895 RESID 12 (G): H 8.433 8.433 7.565 0.868 RESID 13 (F): N 120.233 120.233 119.211 1.022 RESID 13 (F): C 174.056 174.056 173.454 0.602 RESID 13 (F): CA 57.151 57.151 57.118 0.033 RESID 13 (F): CB 41.625 41.625 42.620 -0.995 RESID 13 (F): H 8.606 8.606 7.957 0.649 RESID 18 (P): C 176.552 176.552 175.568 0.984 RESID 18 (P): CA 64.091 64.091 63.529 0.562 RESID 18 (P): CB 33.649 33.649 32.376 1.273 RESID 19 (D): N 121.094 121.094 120.933 0.161 RESID 19 (D): C 176.047 176.047 175.577 0.470 RESID 19 (D): CA 55.274 55.274 54.203 1.071 RESID 19 (D): CB 42.043 42.043 41.245 0.798 RESID 19 (D): H 8.372 8.372 8.373 -0.001 RESID 20 (D): N 123.179 123.179 120.268 2.911 RESID 20 (D): C 176.790 176.790 176.422 0.368 RESID 20 (D): CA 55.095 55.095 55.683 -0.588 RESID 20 (D): CB 41.834 41.834 41.215 0.619 RESID 20 (D): H 8.357 8.357 8.377 -0.020 RESID 21 (S): N 117.319 117.319 113.901 3.418 RESID 21 (S): C 175.218 175.218 172.865 2.353 RESID 21 (S): CA 60.134 60.134 57.862 2.272 RESID 21 (S): CB 64.701 64.701 64.326 0.375 RESID 21 (S): H 8.398 8.398 7.666 0.732 RESID 22 (S): N 117.994 117.994 122.209 -4.215 RESID 22 (S): C 174.877 174.877 174.506 0.371 RESID 22 (S): CA 59.839 59.839 58.612 1.227 RESID 22 (S): CB 64.669 64.669 64.233 0.436 RESID 22 (S): H 8.314 8.314 8.536 -0.222 RESID 23 (S): N 117.809 117.809 119.165 -1.356 RESID 23 (S): C 174.298 174.298 173.866 0.432 RESID 23 (S): CA 59.629 59.629 58.367 1.262 RESID 23 (S): CB 64.802 64.802 64.280 0.522 RESID 23 (S): H 8.143 8.143 8.668 -0.525 RESID 24 (D): N 122.829 122.829 120.272 2.557 RESID 24 (D): C 176.250 176.250 175.666 0.584 RESID 24 (D): CA 55.493 55.493 54.858 0.636 RESID 24 (D): CB 41.841 41.841 39.071 2.770 RESID 24 (D): H 8.234 8.234 8.244 -0.010 RESID 25 (I): N 120.717 120.717 117.707 3.010 RESID 25 (I): C 176.204 176.204 177.330 -1.126 RESID 25 (I): CA 62.556 62.556 62.392 0.164 RESID 25 (I): CB 39.668 39.668 38.997 0.671 RESID 25 (I): H 7.884 7.884 7.718 0.166 RESID 26 (K): N 124.527 124.527 119.580 4.947 RESID 26 (K): C 176.616 176.616 175.420 1.196 RESID 26 (K): CA 57.192 57.192 56.182 1.010 RESID 26 (K): CB 33.809 33.809 33.331 0.478 RESID 26 (K): H 8.164 8.164 8.097 0.067 RESID 27 (L): N 123.292 123.292 121.346 1.946 RESID 27 (L): C 177.077 177.077 175.126 1.951 RESID 27 (L): CA 56.173 56.173 54.293 1.880 RESID 27 (L): CB 43.317 43.317 44.036 -0.719 RESID 27 (L): H 8.100 8.100 7.581 0.519 RESID 28 (D): N 121.059 121.059 121.201 -0.142 RESID 28 (D): C 176.929 176.929 175.100 1.829 RESID 28 (D): CA 55.348 55.348 53.473 1.875 RESID 28 (D): CB 42.075 42.075 41.975 0.100 RESID 28 (D): H 8.209 8.209 8.391 -0.182 RESID 29 (G): N 110.032 110.032 110.044 -0.012 RESID 29 (G): C 174.364 174.364 173.376 0.988 RESID 29 (G): CA 46.878 46.878 44.360 2.518 RESID 29 (G): H 8.274 8.274 8.353 -0.079 RESID 30 (A): N 124.102 124.102 121.072 3.030 RESID 30 (A): C 178.005 178.005 176.270 1.735 RESID 30 (A): CA 53.824 53.824 51.863 1.961 RESID 30 (A): CB 20.127 20.127 20.532 -0.405 RESID 30 (A): H 8.085 8.085 8.064 0.021 RESID 31 (K): N 119.810 119.810 120.603 -0.793 RESID 31 (K): C 176.650 176.650 176.358 0.292 RESID 31 (K): CA 57.472 57.472 56.568 0.904 RESID 31 (K): CB 33.948 33.948 34.090 -0.142 RESID 31 (K): H 8.075 8.075 8.427 -0.352 RESID 32 (Q): N 121.045 121.045 123.089 -2.044 RESID 32 (Q): C 175.862 175.862 175.768 0.094 RESID 32 (Q): CA 56.939 56.939 55.529 1.410 RESID 32 (Q): CB 30.194 30.194 29.238 0.956 RESID 32 (Q): H 8.182 8.182 8.930 -0.748 RESID 33 (R): N 122.683 122.683 117.994 4.689 RESID 33 (R): C 176.492 176.492 177.212 -0.720 RESID 33 (R): CA 57.082 57.082 57.839 -0.757 RESID 33 (R): CB 31.952 31.952 28.512 3.440 RESID 33 (R): H 8.288 8.288 8.441 -0.153 RESID 36 (K): C 176.028 176.028 175.102 0.926 RESID 36 (K): CA 57.223 57.223 56.639 0.584 RESID 36 (K): CB 34.262 34.262 31.889 2.373 RESID 37 (A): N 125.793 125.793 126.586 -0.793 RESID 37 (A): C 177.567 177.567 176.734 0.833 RESID 37 (A): CA 53.568 53.568 51.708 1.860 RESID 37 (A): CB 20.408 20.408 20.166 0.242 RESID 37 (A): H 8.329 8.329 8.027 0.302 RESID 38 (T): N 113.398 113.398 111.372 2.026 RESID 38 (T): C 174.556 174.556 174.351 0.205 RESID 38 (T): CA 62.551 62.551 61.213 1.338 RESID 38 (T): CB 71.054 71.054 70.810 0.244 RESID 38 (T): H 8.007 8.007 8.349 -0.342 RESID 39 (V): N 120.865 120.865 116.208 4.657 RESID 39 (V): C 175.523 175.523 175.136 0.387 RESID 39 (V): CA 63.100 63.100 61.776 1.324 RESID 39 (V): CB 34.044 34.044 32.591 1.453 RESID 39 (V): H 8.043 8.043 7.964 0.079 RESID 40 (D): N 124.053 124.053 122.590 1.463 RESID 40 (D): C 176.132 176.132 175.331 0.801 RESID 40 (D): CA 55.281 55.281 54.305 0.976 RESID 40 (D): CB 42.219 42.219 42.646 -0.427 RESID 40 (D): H 8.333 8.333 8.210 0.123 RESID 41 (S): N 115.655 115.655 117.915 -2.260 RESID 41 (S): C 174.147 174.147 173.100 1.047 RESID 41 (S): CA 59.367 59.367 58.572 0.795 RESID 41 (S): CB 65.027 65.027 65.057 -0.030 RESID 41 (S): H 8.142 8.142 8.812 -0.670 RESID 42 (D): N 123.005 123.005 120.104 2.901 RESID 42 (D): C 176.578 176.578 175.612 0.966 RESID 42 (D): CA 55.439 55.439 54.525 0.914 RESID 42 (D): CB 42.404 42.404 42.507 -0.103 RESID 42 (D): H 8.433 8.433 7.714 0.719 RESID 43 (T): C 176.244 176.244 174.610 1.634 RESID 43 (T): CA 62.772 62.772 63.258 -0.486 RESID 43 (T): CB 71.018 71.018 69.397 1.621 RESID 44 (Q): N 123.824 123.824 120.865 2.959 RESID 44 (Q): C 177.061 177.061 174.766 2.295 RESID 44 (Q): CA 57.279 57.279 55.334 1.946 RESID 44 (Q): CB 33.662 33.662 30.119 3.543 RESID 44 (Q): H 8.270 8.270 8.006 0.264 RESID 45 (L): N 122.159 122.159 121.869 0.290 RESID 45 (L): C 176.419 176.419 176.695 -0.276 RESID 45 (L): CA 56.118 56.118 53.940 2.178 RESID 45 (L): CB 42.621 42.621 43.459 -0.838 RESID 45 (L): H 7.940 7.940 8.067 -0.127 RESID 46 (G): N 107.861 107.861 107.406 0.455 RESID 46 (G): C 171.538 171.538 172.265 -0.727 RESID 46 (G): CA 44.775 44.775 44.335 0.440 RESID 46 (G): H 8.566 8.566 8.406 0.160 RESID 47 (L): N 122.959 122.959 123.784 -0.825 RESID 47 (L): C 175.422 175.422 175.545 -0.123 RESID 47 (L): CA 54.331 54.331 54.056 0.275 RESID 47 (L): CB 48.343 48.343 46.103 2.240 RESID 47 (L): H 8.457 8.457 7.994 0.463 RESID 48 (T): N 112.144 112.144 116.616 -4.472 RESID 48 (T): C 172.347 172.347 173.149 -0.802 RESID 48 (T): CA 59.573 59.573 60.921 -1.348 RESID 48 (T): CB 72.843 72.843 71.928 0.915 RESID 48 (T): H 8.814 8.814 8.291 0.523 RESID 49 (F): N 118.787 118.787 125.368 -6.581 RESID 49 (F): C 174.623 174.623 174.355 0.268 RESID 49 (F): CA 55.737 55.737 57.048 -1.311 RESID 49 (F): CB 42.986 42.986 42.188 0.798 RESID 49 (F): H 8.455 8.455 8.542 -0.087 RESID 50 (T): N 121.279 121.279 121.211 0.068 RESID 50 (T): C 173.272 173.272 172.782 0.490 RESID 50 (T): CA 63.315 63.315 59.314 4.001 RESID 50 (T): CB 74.327 74.327 71.006 3.321 RESID 50 (T): H 9.372 9.372 8.966 0.406 RESID 51 (Y): N 126.005 126.005 125.514 0.491 RESID 51 (Y): C 174.837 174.837 175.903 -1.066 RESID 51 (Y): CA 56.860 56.860 55.962 0.898 RESID 51 (Y): CB 42.447 42.447 38.376 4.071 RESID 51 (Y): H 9.157 9.157 8.387 0.770 RESID 52 (M): N 127.601 127.601 122.854 4.747 RESID 52 (M): C 174.466 174.466 175.121 -0.655 RESID 52 (M): CA 53.171 53.171 57.145 -3.974 RESID 52 (M): CB 29.467 29.467 33.290 -3.823 RESID 52 (M): H 7.998 7.998 8.305 -0.307 RESID 53 (F): N 123.918 123.918 124.954 -1.036 RESID 53 (F): C 173.685 173.685 174.064 -0.379 RESID 53 (F): CA 57.614 57.614 55.746 1.867 RESID 53 (F): CB 40.111 40.111 43.311 -3.200 RESID 53 (F): H 7.762 7.762 9.280 -1.518 RESID 54 (A): N 125.892 125.892 125.245 0.647 RESID 54 (A): C 174.976 174.976 177.287 -2.311 RESID 54 (A): CA 51.443 51.443 53.307 -1.865 RESID 54 (A): CB 23.534 23.534 18.527 5.007 RESID 54 (A): H 8.396 8.396 7.286 1.110 RESID 55 (D): N 118.951 118.951 116.847 2.104 RESID 55 (D): C 174.777 174.777 175.905 -1.128 RESID 55 (D): CA 59.139 59.139 57.103 2.036 RESID 55 (D): CB 40.948 40.948 40.420 0.528 RESID 55 (D): H 8.632 8.632 8.686 -0.054 RESID 56 (K): N 106.363 106.363 114.449 -8.086 RESID 56 (K): C 174.930 174.930 174.876 0.054 RESID 56 (K): CA 55.870 55.870 56.479 -0.609 RESID 56 (K): CB 35.437 35.437 31.562 3.875 RESID 56 (K): H 7.300 7.300 8.665 -1.365 RESID 57 (W): N 115.784 115.784 121.820 -6.036 RESID 57 (W): C 173.960 173.960 175.336 -1.376 RESID 57 (W): CA 55.957 55.957 56.820 -0.863 RESID 57 (W): CB 35.176 35.176 33.690 1.486 RESID 57 (W): H 6.612 6.612 8.076 -1.464 RESID 58 (G): N 107.657 107.657 106.019 1.638 RESID 58 (G): C 172.720 172.720 172.166 0.554 RESID 58 (G): CA 45.784 45.784 45.652 0.132 RESID 58 (G): H 9.271 9.271 8.315 0.956 RESID 59 (V): N 118.434 118.434 123.182 -4.748 RESID 59 (V): C 172.973 172.973 174.544 -1.571 RESID 59 (V): CA 60.638 60.638 61.185 -0.547 RESID 59 (V): CB 36.036 36.036 34.413 1.623 RESID 59 (V): H 9.080 9.080 8.097 0.983 RESID 60 (E): N 127.915 127.915 126.794 1.121 RESID 60 (E): C 174.464 174.464 174.728 -0.264 RESID 60 (E): CA 53.751 53.751 53.512 0.239 RESID 60 (E): CB 36.042 36.042 33.535 2.507 RESID 60 (E): H 9.431 9.431 9.171 0.260 RESID 61 (L): N 127.764 127.764 123.147 4.617 RESID 61 (L): C 174.746 174.746 175.464 -0.718 RESID 61 (L): CA 53.991 53.991 54.382 -0.391 RESID 61 (L): CB 46.880 46.880 45.637 1.243 RESID 61 (L): H 8.730 8.730 8.125 0.605 RESID 62 (V): N 126.465 126.465 123.310 3.155 RESID 62 (V): C 174.453 174.453 175.002 -0.549 RESID 62 (V): CA 62.285 62.285 61.317 0.968 RESID 62 (V): CB 35.086 35.086 32.637 2.449 RESID 62 (V): H 9.068 9.068 7.728 1.340 RESID 63 (A): N 130.444 130.444 127.934 2.510 RESID 63 (A): C 174.030 174.030 174.937 -0.907 RESID 63 (A): CA 51.250 51.250 52.481 -1.231 RESID 63 (A): CB 23.503 23.503 21.445 2.058 RESID 63 (A): H 9.124 9.124 8.379 0.745 RESID 64 (A): N 121.285 121.285 124.947 -3.662 RESID 64 (A): C 176.843 176.843 176.831 0.012 RESID 64 (A): CA 52.170 52.170 50.767 1.403 RESID 64 (A): CB 23.172 23.172 22.121 1.051 RESID 64 (A): H 7.995 7.995 8.332 -0.337 RESID 65 (T): N 109.734 109.734 116.748 -7.014 RESID 65 (T): C 176.739 176.739 173.975 2.764 RESID 65 (T): CA 61.660 61.660 61.468 0.193 RESID 65 (T): CB 68.341 68.341 68.213 0.128 RESID 65 (T): H 8.108 8.108 8.635 -0.527 RESID 67 (F): N 123.676 123.676 115.663 8.013 RESID 67 (F): CA 56.849 56.849 57.346 -0.498 RESID 67 (F): H 8.382 8.382 7.690 0.692 RESID 74 (K): C 177.704 177.704 176.380 1.324 RESID 74 (K): CA 56.028 56.028 56.471 -0.443 RESID 74 (K): CB 34.062 34.062 30.425 3.637 RESID 75 (G): N 108.841 108.841 108.063 0.778 RESID 75 (G): C 174.405 174.405 173.769 0.636 RESID 75 (G): CA 46.712 46.712 44.762 1.950 RESID 75 (G): H 8.069 8.069 7.920 0.149 RESID 76 (L): N 120.093 120.093 120.160 -0.067 RESID 76 (L): C 176.997 176.997 176.055 0.942 RESID 76 (L): CA 56.180 56.180 55.411 0.769 RESID 76 (L): CB 45.997 45.997 41.800 4.197 RESID 76 (L): H 7.623 7.623 8.025 -0.402 RESID 79 (G): C 175.675 175.675 173.753 1.922 RESID 79 (G): CA 47.099 47.099 44.631 2.468 RESID 80 (L): N 130.062 130.062 120.839 9.223 RESID 80 (L): C 176.062 176.062 175.601 0.461 RESID 80 (L): CA 55.404 55.404 54.843 0.561 RESID 80 (L): CB 43.006 43.006 41.749 1.257 RESID 80 (L): H 9.441 9.441 8.364 1.077 RESID 81 (D): N 124.816 124.816 122.531 2.285 RESID 81 (D): C 178.992 178.992 176.582 2.410 RESID 81 (D): CA 55.769 55.769 53.934 1.835 RESID 81 (D): CB 41.947 41.947 41.373 0.574 RESID 81 (D): H 7.854 7.854 8.576 -0.722 RESID 91 (P): C 175.297 175.297 175.658 -0.361 RESID 91 (P): CA 61.833 61.833 62.131 -0.298 RESID 91 (P): CB 33.531 33.531 32.651 0.880 RESID 92 (A): N 123.521 123.521 123.825 -0.304 RESID 92 (A): C 175.643 175.643 176.643 -1.000 RESID 92 (A): CA 52.675 52.675 50.893 1.782 RESID 92 (A): CB 22.725 22.725 20.335 2.390 RESID 92 (A): H 8.829 8.829 8.117 0.712 RESID 93 (T): N 117.599 117.599 121.232 -3.633 RESID 93 (T): C 171.440 171.440 174.015 -2.575 RESID 93 (T): CA 62.066 62.066 62.652 -0.586 RESID 93 (T): CB 72.352 72.352 69.902 2.450 RESID 93 (T): H 8.237 8.237 8.069 0.168 RESID 94 (L): N 129.530 129.530 127.027 2.503 RESID 94 (L): C 174.995 174.995 174.690 0.305 RESID 94 (L): CA 54.194 54.194 54.819 -0.625 RESID 94 (L): CB 47.165 47.165 45.243 1.922 RESID 94 (L): H 8.732 8.732 8.299 0.433 RESID 95 (L): N 124.181 124.181 123.421 0.760 RESID 95 (L): C 175.270 175.270 175.000 0.270 RESID 95 (L): CA 55.533 55.533 54.364 1.169 RESID 95 (L): CB 46.672 46.672 46.415 0.257 RESID 95 (L): H 9.485 9.485 9.465 0.020 RESID 96 (L): N 123.444 123.444 123.891 -0.447 RESID 96 (L): C 174.997 174.997 175.892 -0.895 RESID 96 (L): CA 55.313 55.313 54.827 0.486 RESID 96 (L): CB 45.148 45.148 42.188 2.960 RESID 96 (L): H 8.836 8.836 8.512 0.324 RESID 97 (Q): N 121.545 121.545 122.814 -1.269 RESID 97 (Q): C 174.324 174.324 174.094 0.230 RESID 97 (Q): CA 55.388 55.388 54.089 1.299 RESID 97 (Q): CB 37.524 37.524 31.525 5.999 RESID 97 (Q): H 9.566 9.566 8.861 0.705 RESID 98 (Y): N 122.246 122.246 121.525 0.721 RESID 98 (Y): C 173.409 173.409 174.810 -1.401 RESID 98 (Y): CA 55.655 55.655 56.340 -0.686 RESID 98 (Y): CB 43.208 43.208 43.310 -0.102 RESID 98 (Y): H 9.053 9.053 8.324 0.729 RESID 99 (Y): N 126.872 126.872 121.347 5.525 RESID 99 (Y): C 175.310 175.310 174.759 0.551 RESID 99 (Y): CA 54.756 54.756 55.690 -0.934 RESID 99 (Y): CB 39.635 39.635 38.144 1.491 RESID 99 (Y): H 8.344 8.344 8.748 -0.404 RESID 100 (P): C 178.304 178.304 176.875 1.429 RESID 100 (P): CA 65.410 65.410 64.963 0.447 RESID 100 (P): CB 33.107 33.107 31.978 1.129 RESID 101 (M): N 114.703 114.703 113.588 1.115 RESID 101 (M): C 178.218 178.218 175.050 3.168 RESID 101 (M): CA 54.147 54.147 53.974 0.173 RESID 101 (M): CB 30.956 30.956 32.617 -1.661 RESID 101 (M): H 9.432 9.432 7.730 1.702 RESID 102 (G): N 117.671 117.671 108.832 8.839 RESID 102 (G): C 175.611 175.611 174.140 1.471 RESID 102 (G): CA 47.452 47.452 44.933 2.519 RESID 102 (G): H 8.671 8.671 7.498 1.173 RESID 103 (G): N 111.298 111.298 112.580 -1.282 RESID 103 (G): C 174.054 174.054 173.914 0.140 RESID 103 (G): CA 46.820 46.820 45.200 1.620 RESID 103 (G): H 9.436 9.436 8.358 1.078 RESID 104 (T): N 109.330 109.330 112.680 -3.350 RESID 104 (T): C 174.248 174.248 174.584 -0.336 RESID 104 (T): CA 61.454 61.454 59.711 1.743 RESID 104 (T): CB 72.711 72.711 70.618 2.093 RESID 104 (T): H 7.321 7.321 7.491 -0.170 RESID 105 (N): C 175.032 175.032 174.674 0.358 RESID 105 (N): CA 53.413 53.413 53.397 0.016 RESID 105 (N): CB 38.843 38.843 38.450 0.392 RESID 106 (S): N 113.116 113.116 116.215 -3.099 RESID 106 (S): C 175.961 175.961 174.390 1.571 RESID 106 (S): CA 59.289 59.289 57.941 1.348 RESID 106 (S): CB 65.208 65.208 63.715 1.493 RESID 106 (S): H 7.487 7.487 7.340 0.147 RESID 107 (A): N 132.317 132.317 127.950 4.367 RESID 107 (A): C 176.554 176.554 177.386 -0.832 RESID 107 (A): CA 54.999 54.999 53.684 1.315 RESID 107 (A): CB 19.530 19.530 18.906 0.624 RESID 107 (A): H 8.891 8.891 8.709 0.182 RESID 108 (F): N 116.265 116.265 117.478 -1.213 RESID 108 (F): C 174.254 174.254 174.871 -0.617 RESID 108 (F): CA 56.664 56.664 56.366 0.298 RESID 108 (F): CB 41.235 41.235 38.818 2.417 RESID 108 (F): H 7.592 7.592 7.882 -0.290 RESID 109 (Q): N 128.401 128.401 126.383 2.018 RESID 109 (Q): C 172.298 172.298 174.709 -2.411 RESID 109 (Q): CA 52.937 52.937 53.095 -0.158 RESID 109 (Q): CB 29.980 29.980 30.504 -0.524 RESID 109 (Q): H 9.095 9.095 8.367 0.728 RESID 110 (P): C 175.005 175.005 175.730 -0.725 RESID 110 (P): CA 62.224 62.224 62.654 -0.430 RESID 110 (P): CB 34.129 34.129 32.825 1.304 RESID 111 (Y): N 115.731 115.731 115.566 0.165 RESID 111 (Y): C 173.783 173.783 173.063 0.720 RESID 111 (Y): CA 57.072 57.072 56.417 0.655 RESID 111 (Y): CB 39.435 39.435 40.481 -1.046 RESID 111 (Y): H 8.510 8.510 8.288 0.222 RESID 112 (G): N 103.737 103.737 107.208 -3.471 RESID 112 (G): C 172.014 172.014 172.161 -0.147 RESID 112 (G): CA 44.644 44.644 44.291 0.353 RESID 112 (G): H 8.149 8.149 8.760 -0.611 RESID 113 (G): N 108.372 108.372 107.112 1.260 RESID 113 (G): C 171.486 171.486 172.406 -0.920 RESID 113 (G): CA 46.840 46.840 45.690 1.150 RESID 113 (G): H 9.028 9.028 8.417 0.611 RESID 114 (L): N 120.469 120.469 118.705 1.764 RESID 114 (L): C 175.878 175.878 175.969 -0.091 RESID 114 (L): CA 54.611 54.611 52.819 1.792 RESID 114 (L): CB 48.977 48.977 45.481 3.496 RESID 114 (L): H 8.741 8.741 7.912 0.829 RESID 115 (G): N 111.145 111.145 105.625 5.520 RESID 115 (G): C 171.336 171.336 171.666 -0.330 RESID 115 (G): CA 47.855 47.855 44.911 2.944 RESID 115 (G): H 8.952 8.952 8.390 0.562 RESID 116 (V): N 118.641 118.641 118.312 0.329 RESID 116 (V): C 172.617 172.617 173.420 -0.803 RESID 116 (V): CA 60.716 60.716 60.907 -0.191 RESID 116 (V): CB 37.372 37.372 36.236 1.136 RESID 116 (V): H 8.844 8.844 8.677 0.167 RESID 117 (N): N 123.839 123.839 123.416 0.423 RESID 117 (N): C 171.105 171.105 173.414 -2.309 RESID 117 (N): CA 52.942 52.942 52.358 0.584 RESID 117 (N): CB 44.578 44.578 41.844 2.734 RESID 117 (N): H 9.647 9.647 9.081 0.566 RESID 118 (Y): N 125.160 125.160 126.791 -1.631 RESID 118 (Y): C 174.349 174.349 174.333 0.016 RESID 118 (Y): CA 56.557 56.557 57.048 -0.491 RESID 118 (Y): CB 42.564 42.564 42.804 -0.240 RESID 118 (Y): H 8.989 8.989 8.236 0.753 RESID 119 (T): N 124.319 124.319 118.587 5.732 RESID 119 (T): C 171.231 171.231 173.907 -2.676 RESID 119 (T): CA 62.951 62.951 61.265 1.686 RESID 119 (T): CB 72.427 72.427 68.533 3.894 RESID 119 (T): H 8.806 8.806 8.271 0.535 RESID 120 (T): N 119.978 119.978 121.159 -1.181 RESID 120 (T): C 171.174 171.174 173.597 -2.423 RESID 120 (T): CA 59.197 59.197 60.690 -1.493 RESID 120 (T): CB 72.088 72.088 72.146 -0.058 RESID 120 (T): H 7.559 7.559 8.116 -0.557 RESID 121 (F): C 175.289 175.289 174.595 0.694 RESID 121 (F): CB 44.369 44.369 39.670 4.699 RESID 122 (F): N 117.578 117.578 121.612 -4.034 RESID 122 (F): C 172.555 172.555 174.496 -1.941 RESID 122 (F): CA 56.884 56.884 57.628 -0.744 RESID 122 (F): CB 40.231 40.231 43.050 -2.819 RESID 122 (F): H 8.541 8.541 8.364 0.177 RESID 123 (D): N 116.448 116.448 121.599 -5.151 RESID 123 (D): C 175.240 175.240 175.917 -0.677 RESID 123 (D): CA 55.834 55.834 54.641 1.193 RESID 123 (D): CB 39.844 39.844 42.797 -2.953 RESID 123 (D): H 8.940 8.940 8.580 0.360 RESID 124 (E): C 177.545 177.545 175.416 2.129 RESID 124 (E): CA 59.890 59.890 55.837 4.053 RESID 124 (E): CB 29.458 29.458 30.726 -1.268 RESID 125 (D): N 126.424 126.424 120.157 6.267 RESID 125 (D): C 176.191 176.191 176.599 -0.408 RESID 125 (D): CA 54.011 54.011 55.165 -1.154 RESID 125 (D): CB 43.549 43.549 41.426 2.123 RESID 125 (D): H 9.100 9.100 8.351 0.749 RESID 126 (L): N 127.990 127.990 121.465 6.525 RESID 126 (L): C 175.808 175.808 176.226 -0.418 RESID 126 (L): CA 56.268 56.268 54.050 2.218 RESID 126 (L): CB 44.856 44.856 43.468 1.388 RESID 126 (L): H 8.570 8.570 7.608 0.962 RESID 127 (A): N 124.126 124.126 126.723 -2.597 RESID 127 (A): C 179.833 179.833 176.532 3.301 RESID 127 (A): CA 52.721 52.721 52.045 0.676 RESID 127 (A): CB 20.059 20.059 19.699 0.360 RESID 127 (A): H 7.885 7.885 8.387 -0.502 RESID 129 (N): C 176.927 176.927 177.301 -0.374 RESID 129 (N): CB 37.473 37.473 38.018 -0.545 RESID 130 (R): N 117.748 117.748 120.533 -2.785 RESID 130 (R): C 179.430 179.430 178.196 1.234 RESID 130 (R): CA 56.843 56.843 59.388 -2.545 RESID 130 (R): CB 30.326 30.326 29.987 0.339 RESID 130 (R): H 7.435 7.435 8.518 -1.083 RESID 131 (K): N 122.261 122.261 119.299 2.962 RESID 131 (K): C 180.937 180.937 177.673 3.264 RESID 131 (K): CA 60.461 60.461 58.452 2.009 RESID 131 (K): CB 32.911 32.911 32.122 0.789 RESID 131 (K): H 7.945 7.945 8.251 -0.306 RESID 132 (A): N 122.083 122.083 120.800 1.283 RESID 132 (A): C 178.748 178.748 179.386 -0.638 RESID 132 (A): CA 55.369 55.369 54.483 0.886 RESID 132 (A): CB 19.129 19.129 18.600 0.529 RESID 132 (A): H 7.770 7.770 7.731 0.039 RESID 133 (Q): N 116.102 116.102 117.420 -1.318 RESID 133 (Q): C 175.525 175.525 176.825 -1.300 RESID 133 (Q): CA 57.098 57.098 55.638 1.460 RESID 133 (Q): CB 30.355 30.355 29.591 0.764 RESID 133 (Q): H 7.302 7.302 7.907 -0.605 RESID 134 (G): N 104.444 104.444 107.867 -3.423 RESID 134 (G): C 174.460 174.460 174.073 0.387 RESID 134 (G): CA 45.882 45.882 45.451 0.431 RESID 134 (G): H 7.596 7.596 8.391 -0.795 RESID 135 (F): N 119.775 119.775 118.999 0.776 RESID 135 (F): C 174.922 174.922 175.835 -0.913 RESID 135 (F): CA 58.894 58.894 56.454 2.440 RESID 135 (F): CB 40.291 40.291 42.483 -2.192 RESID 135 (F): H 7.737 7.737 7.557 0.180 RESID 136 (S): N 115.673 115.673 117.918 -2.245 RESID 136 (S): C 174.415 174.415 174.439 -0.024 RESID 136 (S): CA 59.679 59.679 59.497 0.182 RESID 136 (S): CB 66.246 66.246 63.864 2.381 RESID 136 (S): H 8.862 8.862 8.464 0.398 RESID 137 (S): N 114.341 114.341 114.049 0.292 RESID 137 (S): C 172.164 172.164 173.416 -1.252 RESID 137 (S): CA 58.955 58.955 58.019 0.936 RESID 137 (S): CB 65.592 65.592 64.235 1.357 RESID 137 (S): H 7.912 7.912 7.684 0.228 RESID 138 (M): N 120.555 120.555 121.027 -0.472 RESID 138 (M): C 173.189 173.189 177.421 -4.232 RESID 138 (M): CA 55.879 55.879 56.109 -0.230 RESID 138 (M): CB 36.962 36.962 32.976 3.986 RESID 138 (M): H 8.461 8.461 8.660 -0.199 RESID 141 (Q): C 176.182 176.182 176.022 0.160 RESID 141 (Q): CB 31.435 31.435 27.647 3.788 RESID 142 (D): N 124.414 124.414 120.523 3.891 RESID 142 (D): C 175.702 175.702 174.855 0.847 RESID 142 (D): CA 56.307 56.307 55.051 1.256 RESID 142 (D): CB 41.738 41.738 40.090 1.648 RESID 142 (D): H 8.728 8.728 8.612 0.116 RESID 143 (S): N 114.920 114.920 114.709 0.211 RESID 143 (S): C 172.289 172.289 173.917 -1.628 RESID 143 (S): CA 57.652 57.652 59.044 -1.392 RESID 143 (S): CB 66.215 66.215 63.672 2.543 RESID 143 (S): H 8.703 8.703 8.193 0.510 RESID 144 (W): N 126.444 126.444 125.296 1.148 RESID 144 (W): C 177.307 177.307 175.071 2.236 RESID 144 (W): CA 56.875 56.875 54.839 2.036 RESID 144 (W): CB 33.364 33.364 31.483 1.881 RESID 144 (W): H 8.101 8.101 7.630 0.471 RESID 145 (G): N 108.757 108.757 110.607 -1.850 RESID 145 (G): C 171.985 171.985 172.626 -0.641 RESID 145 (G): CA 46.548 46.548 43.787 2.761 RESID 145 (G): H 8.889 8.889 8.300 0.589 RESID 146 (L): N 121.579 121.579 122.678 -1.099 RESID 146 (L): C 174.909 174.909 176.571 -1.662 RESID 146 (L): CA 56.175 56.175 55.410 0.765 RESID 146 (L): CB 45.163 45.163 43.847 1.315 RESID 146 (L): H 9.035 9.035 8.742 0.293 RESID 147 (A): N 121.342 121.342 117.306 4.036 RESID 147 (A): C 175.588 175.588 175.390 0.198 RESID 147 (A): CA 50.934 50.934 51.822 -0.888 RESID 147 (A): CB 25.105 25.105 22.148 2.957 RESID 147 (A): H 8.123 8.123 7.903 0.220 RESID 148 (G): N 106.598 106.598 106.276 0.322 RESID 148 (G): C 171.829 171.829 172.108 -0.279 RESID 148 (G): CA 44.748 44.748 44.332 0.416 RESID 148 (G): H 9.216 9.216 8.050 1.166 RESID 149 (E): N 122.775 122.775 119.783 2.992 RESID 149 (E): C 174.078 174.078 174.533 -0.455 RESID 149 (E): CA 55.802 55.802 55.442 0.360 RESID 149 (E): CB 38.415 38.415 32.105 6.311 RESID 149 (E): H 8.493 8.493 8.152 0.341 RESID 150 (L): N 126.310 126.310 124.215 2.095 RESID 150 (L): C 174.309 174.309 175.527 -1.218 RESID 150 (L): CA 54.942 54.942 54.769 0.173 RESID 150 (L): CB 48.491 48.491 46.013 2.478 RESID 150 (L): H 8.580 8.580 7.942 0.638 RESID 151 (G): N 109.909 109.909 109.095 0.814 RESID 151 (G): C 170.538 170.538 170.760 -0.222 RESID 151 (G): CA 46.620 46.620 45.590 1.030 RESID 151 (G): H 8.115 8.115 8.208 -0.093 RESID 152 (F): N 111.012 111.012 116.681 -5.669 RESID 152 (F): C 171.455 171.455 174.253 -2.798 RESID 152 (F): CA 58.712 58.712 57.133 1.579 RESID 152 (F): CB 42.495 42.495 42.946 -0.451 RESID 152 (F): H 8.365 8.365 8.850 -0.485 RESID 153 (D): N 119.057 119.057 124.084 -5.027 RESID 153 (D): C 176.522 176.522 175.057 1.465 RESID 153 (D): CA 53.466 53.466 53.731 -0.265 RESID 153 (D): CB 45.097 45.097 43.906 1.191 RESID 153 (D): H 8.014 8.014 9.480 -1.466 RESID 154 (Y): N 123.640 123.640 129.518 -5.878 RESID 154 (Y): C 175.593 175.593 174.789 0.804 RESID 154 (Y): CA 57.888 57.888 56.838 1.050 RESID 154 (Y): CB 42.822 42.822 38.543 4.279 RESID 154 (Y): H 9.744 9.744 8.611 1.133 RESID 155 (M): N 126.409 126.409 122.239 4.170 RESID 155 (M): C 174.938 174.938 175.397 -0.459 RESID 155 (M): CA 55.410 55.410 55.280 0.130 RESID 155 (M): CB 29.170 29.170 33.257 -4.087 RESID 155 (M): H 8.659 8.659 8.288 0.371 RESID 156 (L): N 125.396 125.396 125.756 -0.360 RESID 156 (L): C 177.567 177.567 178.024 -0.457 RESID 156 (L): CA 56.573 56.573 55.599 0.974 RESID 156 (L): CB 43.912 43.912 43.268 0.644 RESID 156 (L): H 9.232 9.232 8.542 0.690 RESID 157 (N): N 114.903 114.903 115.276 -0.373 RESID 157 (N): C 173.568 173.568 176.037 -2.469 RESID 157 (N): CA 53.192 53.192 55.110 -1.918 RESID 157 (N): CB 37.911 37.911 37.656 0.255 RESID 157 (N): H 8.099 8.099 8.075 0.024 RESID 158 (E): N 114.724 114.724 118.294 -3.570 RESID 158 (E): C 176.032 176.032 177.451 -1.419 RESID 158 (E): CA 60.678 60.678 58.578 2.100 RESID 158 (E): CB 30.515 30.515 30.133 0.382 RESID 158 (E): H 8.625 8.625 8.668 -0.043 RESID 159 (H): N 111.022 111.022 115.563 -4.541 RESID 159 (H): C 173.158 173.158 173.512 -0.354 RESID 159 (H): CA 57.436 57.436 57.098 0.338 RESID 159 (H): CB 33.392 33.392 31.659 1.733 RESID 159 (H): H 8.201 8.201 8.194 0.007 RESID 160 (A): N 122.967 122.967 120.469 2.498 RESID 160 (A): C 176.212 176.212 174.911 1.301 RESID 160 (A): CA 52.322 52.322 51.478 0.844 RESID 160 (A): CB 22.426 22.426 20.835 1.591 RESID 160 (A): H 8.389 8.389 7.540 0.849 RESID 161 (L): N 116.648 116.648 114.775 1.873 RESID 161 (L): C 174.922 174.922 175.282 -0.360 RESID 161 (L): CA 54.885 54.885 53.820 1.065 RESID 161 (L): CB 46.495 46.495 44.929 1.566 RESID 161 (L): H 8.616 8.616 8.220 0.396 RESID 162 (F): N 121.938 121.938 119.323 2.615 RESID 162 (F): C 171.989 171.989 174.393 -2.404 RESID 162 (F): CA 57.018 57.018 57.057 -0.039 RESID 162 (F): CB 44.089 44.089 43.123 0.966 RESID 162 (F): H 9.221 9.221 8.763 0.458 RESID 163 (N): N 127.932 127.932 124.656 3.276 RESID 163 (N): C 171.357 171.357 173.583 -2.226 RESID 163 (N): CA 52.949 52.949 52.799 0.150 RESID 163 (N): CB 47.040 47.040 41.515 5.525 RESID 163 (N): H 7.735 7.735 8.662 -0.927 RESID 164 (M): N 120.121 120.121 126.683 -6.562 RESID 164 (M): C 172.837 172.837 173.537 -0.700 RESID 164 (M): CA 55.914 55.914 55.128 0.786 RESID 164 (M): CB 38.643 38.643 35.950 2.693 RESID 164 (M): H 7.092 7.092 8.431 -1.339 RESID 165 (A): N 120.745 120.745 127.556 -6.811 RESID 165 (A): C 174.047 174.047 174.556 -0.509 RESID 165 (A): CA 52.414 52.414 51.130 1.284 RESID 165 (A): CB 23.143 23.143 22.971 0.171 RESID 165 (A): H 8.370 8.370 8.601 -0.231 RESID 166 (V): N 118.385 118.385 114.423 3.962 RESID 166 (V): C 172.556 172.556 174.639 -2.083 RESID 166 (V): CA 60.628 60.628 61.271 -0.643 RESID 166 (V): CB 36.127 36.127 32.572 3.555 RESID 166 (V): H 8.723 8.723 8.600 0.123 RESID 167 (W): N 123.258 123.258 128.950 -5.692 RESID 167 (W): C 174.016 174.016 175.464 -1.448 RESID 167 (W): CA 57.604 57.604 56.147 1.457 RESID 167 (W): CB 33.659 33.659 29.889 3.770 RESID 167 (W): H 9.312 9.312 8.274 1.038 RESID 168 (Y): N 121.455 121.455 127.332 -5.877 RESID 168 (Y): C 175.110 175.110 176.781 -1.671 RESID 168 (Y): CA 57.186 57.186 58.682 -1.496 RESID 168 (Y): CB 42.440 42.440 39.347 3.093 RESID 168 (Y): H 8.398 8.398 8.579 -0.181 RESID 169 (M): N 124.800 124.800 123.760 1.040 RESID 169 (M): C 172.688 172.688 176.524 -3.836 RESID 169 (M): CA 55.640 55.640 54.832 0.808 RESID 169 (M): CB 34.143 34.143 33.134 1.009 RESID 169 (M): H 8.131 8.131 8.705 -0.574 RESID 170 (D): N 122.780 122.780 118.245 4.535 RESID 170 (D): C 174.864 174.864 176.233 -1.369 RESID 170 (D): CA 54.883 54.883 53.224 1.659 RESID 170 (D): CB 41.678 41.678 41.730 -0.052 RESID 170 (D): H 8.191 8.191 8.395 -0.204 RESID 171 (I): N 127.252 127.252 119.600 7.652 RESID 171 (I): C 174.476 174.476 174.963 -0.487 RESID 171 (I): CA 60.943 60.943 60.472 0.471 RESID 171 (I): CB 40.521 40.521 39.498 1.024 RESID 171 (I): H 7.805 7.805 8.313 -0.508 RESID 172 (D): N 129.369 129.369 129.383 -0.014 RESID 172 (D): C 174.520 174.520 176.126 -1.606 RESID 172 (D): CA 53.801 53.801 53.786 0.015 RESID 172 (D): CB 43.089 43.089 42.440 0.649 RESID 172 (D): H 8.541 8.541 8.590 -0.049 RESID 173 (T): N 118.920 118.920 115.312 3.608 RESID 173 (T): C 172.170 172.170 174.299 -2.129 RESID 173 (T): CA 60.936 60.936 61.428 -0.492 RESID 173 (T): CB 70.002 70.002 69.900 0.102 RESID 173 (T): H 8.814 8.814 8.388 0.426 RESID 176 (S): C 174.672 174.672 173.818 0.854 RESID 176 (S): CA 58.834 58.834 58.186 0.648 RESID 176 (S): CB 64.984 64.984 63.385 1.599 RESID 177 (I): N 121.645 121.645 119.409 2.236 RESID 177 (I): C 174.945 174.945 175.384 -0.439 RESID 177 (I): CA 62.346 62.346 60.902 1.444 RESID 177 (I): CB 40.139 40.139 38.639 1.500 RESID 177 (I): H 7.993 7.993 7.929 0.064 RESID 178 (N): N 127.223 127.223 121.798 5.425 RESID 178 (N): C 179.120 179.120 175.347 3.773 RESID 178 (N): CA 55.663 55.663 53.130 2.533 RESID 178 (N): CB 41.919 41.919 39.382 2.537 RESID 178 (N): H 7.882 7.882 8.552 -0.670 RESID 182 (A): N 124.095 124.095 123.539 0.556 RESID 182 (A): C 177.680 177.680 175.960 1.720 RESID 182 (A): CA 54.216 54.216 51.615 2.601 RESID 182 (A): CB 19.769 19.769 20.346 -0.577 RESID 182 (A): H 8.100 8.100 7.917 0.183 RESID 183 (L): N 118.394 118.394 120.393 -1.999 RESID 183 (L): C 177.352 177.352 176.251 1.101 RESID 183 (L): CA 55.827 55.827 54.747 1.080 RESID 183 (L): CB 43.184 43.184 44.469 -1.285 RESID 183 (L): H 7.854 7.854 8.406 -0.552 RESID 184 (G): N 107.897 107.897 108.761 -0.864 RESID 184 (G): C 174.288 174.288 173.378 0.910 RESID 184 (G): CA 46.676 46.676 44.269 2.407 RESID 184 (G): H 7.883 7.883 8.381 -0.498 RESID 185 (V): N 118.254 118.254 120.891 -2.637 RESID 185 (V): C 175.475 175.475 176.610 -1.135 RESID 185 (V): CA 63.048 63.048 63.893 -0.845 RESID 185 (V): CB 33.471 33.471 32.446 1.025 RESID 185 (V): H 7.676 7.676 8.665 -0.989 RESID 186 (N): N 121.756 121.756 116.399 5.357 RESID 186 (N): C 174.724 174.724 174.189 0.535 RESID 186 (N): CA 54.593 54.593 53.534 1.059 RESID 186 (N): CB 39.898 39.898 39.151 0.747 RESID 186 (N): H 8.331 8.331 8.214 0.117 RESID 187 (K): N 120.959 120.959 121.530 -0.571 RESID 187 (K): C 174.652 174.652 176.007 -1.355 RESID 187 (K): CA 57.198 57.198 55.911 1.287 RESID 187 (K): CB 34.043 34.043 32.026 2.017 RESID 187 (K): H 8.031 8.031 8.019 0.012 RESID 189 (K): C 176.088 176.088 175.345 0.743 RESID 189 (K): CA 57.442 57.442 56.761 0.681 RESID 190 (V): N 121.122 121.122 119.970 1.152 RESID 190 (V): C 175.545 175.545 174.484 1.061 RESID 190 (V): CA 63.121 63.121 61.448 1.673 RESID 190 (V): CB 33.948 33.948 32.261 1.687 RESID 190 (V): H 8.067 8.067 8.282 -0.215 RESID 191 (D): N 124.022 124.022 126.868 -2.846 RESID 191 (D): C 175.710 175.710 176.571 -0.861 RESID 191 (D): CA 55.269 55.269 53.798 1.471 RESID 191 (D): CB 41.978 41.978 41.725 0.253 RESID 191 (D): H 8.282 8.282 8.586 -0.304 RESID 192 (V): N 118.928 118.928 121.174 -2.246 RESID 192 (V): C 175.433 175.433 176.285 -0.852 RESID 192 (V): CA 62.820 62.820 63.401 -0.581 RESID 192 (V): CB 34.105 34.105 32.882 1.223 RESID 192 (V): H 7.877 7.877 8.614 -0.737 RESID 193 (D): N 124.364 124.364 116.458 7.906 RESID 193 (D): C 176.118 176.118 175.467 0.651 RESID 193 (D): CA 55.211 55.211 53.946 1.265 RESID 193 (D): CB 42.033 42.033 41.298 0.735 RESID 193 (D): H 8.335 8.335 8.161 0.174 RESID 198 (V): N 126.400 126.400 124.975 1.425 RESID 198 (V): C 174.600 174.600 174.659 -0.059 RESID 198 (V): CA 60.440 60.440 61.863 -1.423 RESID 198 (V): CB 35.100 35.100 32.038 3.062 RESID 198 (V): H 8.474 8.474 8.023 0.451 RESID 199 (Y): N 123.900 123.900 123.304 0.596 RESID 199 (Y): C 173.600 173.600 174.152 -0.552 RESID 199 (Y): CA 55.510 55.510 56.347 -0.838 RESID 199 (Y): CB 40.630 40.630 40.899 -0.269 RESID 199 (Y): H 8.748 8.748 7.930 0.818 RESID 200 (M): N 123.700 123.700 121.319 2.381 RESID 200 (M): CA 49.420 49.420 54.369 -4.949 RESID 200 (M): H 9.057 9.057 8.358 0.699 RESID 201 (I): C 174.016 174.016 175.604 -1.588 RESID 201 (I): CA 60.474 60.474 59.789 0.685 RESID 201 (I): CB 42.435 42.435 40.456 1.979 RESID 202 (G): N 113.215 113.215 111.486 1.729 RESID 202 (G): C 170.124 170.124 172.189 -2.065 RESID 202 (G): CA 47.560 47.560 44.187 3.373 RESID 202 (G): H 8.646 8.646 9.062 -0.416 RESID 203 (F): N 116.782 116.782 114.611 2.171 RESID 203 (F): C 174.063 174.063 173.170 0.893 RESID 203 (F): CA 56.451 56.451 55.945 0.506 RESID 203 (F): CB 45.699 45.699 41.299 4.400 RESID 203 (F): H 8.482 8.482 7.979 0.503 RESID 204 (G): N 105.936 105.936 106.727 -0.791 RESID 204 (G): C 171.097 171.097 171.646 -0.549 RESID 204 (G): CA 47.474 47.474 44.605 2.869 RESID 204 (G): H 9.003 9.003 7.817 1.186 RESID 205 (Y): N 121.196 121.196 117.286 3.910 RESID 205 (Y): C 172.994 172.994 174.311 -1.317 RESID 205 (Y): CA 57.686 57.686 56.533 1.153 RESID 205 (Y): CB 45.190 45.190 42.898 2.292 RESID 205 (Y): H 9.413 9.413 8.153 1.260 RESID 206 (K): N 126.788 126.788 121.649 5.139 RESID 206 (K): C 174.161 174.161 175.225 -1.064 RESID 206 (K): CA 55.430 55.430 55.818 -0.388 RESID 206 (K): CB 35.425 35.425 34.389 1.036 RESID 206 (K): H 8.364 8.364 8.508 -0.144 RESID 207 (F): N 126.168 126.168 124.651 1.517 RESID 207 (F): C 175.094 175.094 174.431 0.663 RESID 207 (F): CA 58.690 58.690 57.129 1.561 RESID 207 (F): CB 41.663 41.663 42.612 -0.949 RESID 207 (F): H 9.308 9.308 8.219 1.089 RESID 208 (L): N 123.199 123.199 118.413 4.786 RESID 208 (L): C 176.580 176.580 176.640 -0.060 RESID 208 (L): CA 55.471 55.471 53.882 1.589 RESID 208 (L): CB 44.713 44.713 43.710 1.003 RESID 208 (L): H 8.376 8.376 8.362 0.014 RESID 209 (E): N 121.960 121.960 119.666 2.294 RESID 209 (E): C 176.226 176.226 174.860 1.366 RESID 209 (E): CA 57.732 57.732 56.428 1.304 RESID 209 (E): CB 31.453 31.453 31.049 0.404 RESID 209 (E): H 8.500 8.500 9.099 -0.599 N HA C CA CB H RESID 3 (K): 2.158 ----- -1.376 -0.519 0.258 0.661 RESID 4 (A): -5.096 ----- 0.110 1.192 0.021 0.090 RESID 5 (G): -1.248 ----- -0.415 0.304 ----- 0.188 RESID 6 (D): -0.210 ----- -1.171 0.462 0.282 -0.089 RESID 7 (F): -0.763 ----- -1.575 -1.736 3.310 -0.263 RESID 8 (I): 6.036 ----- -0.222 1.611 1.615 0.236 RESID 9 (I): 0.982 ----- -1.552 0.432 2.720 -0.347 RESID 10 (R): -2.100 ----- -0.352 -0.159 1.433 0.120 RESID 11 (G): -4.062 ----- -1.173 1.825 ----- 0.471 RESID 12 (G): 3.089 ----- -0.199 1.895 ----- 0.868 RESID 13 (F): 1.022 ----- 0.602 0.033 -0.995 0.649 RESID 18 (P): ----- ----- 0.984 0.562 1.273 ----- RESID 19 (D): 0.161 ----- 0.470 1.071 0.798 -0.001 RESID 20 (D): 2.911 ----- 0.368 -0.588 0.619 -0.020 RESID 21 (S): 3.418 ----- 2.353 2.272 0.375 0.732 RESID 22 (S): -4.215 ----- 0.371 1.227 0.436 -0.222 RESID 23 (S): -1.356 ----- 0.432 1.262 0.522 -0.525 RESID 24 (D): 2.557 ----- 0.584 0.636 2.770 -0.010 RESID 25 (I): 3.010 ----- -1.126 0.164 0.671 0.166 RESID 26 (K): 4.947 ----- 1.196 1.010 0.478 0.067 RESID 27 (L): 1.946 ----- 1.951 1.880 -0.719 0.519 RESID 28 (D): -0.142 ----- 1.829 1.875 0.100 -0.182 RESID 29 (G): -0.012 ----- 0.988 2.518 ----- -0.079 RESID 30 (A): 3.030 ----- 1.735 1.961 -0.405 0.021 RESID 31 (K): -0.793 ----- 0.292 0.904 -0.142 -0.352 RESID 32 (Q): -2.044 ----- 0.094 1.410 0.956 -0.748 RESID 33 (R): 4.689 ----- -0.720 -0.757 3.440 -0.153 RESID 36 (K): ----- ----- 0.926 0.584 2.373 ----- RESID 37 (A): -0.793 ----- 0.833 1.860 0.242 0.302 RESID 38 (T): 2.026 ----- 0.205 1.338 0.244 -0.342 RESID 39 (V): 4.657 ----- 0.387 1.324 1.453 0.079 RESID 40 (D): 1.463 ----- 0.801 0.976 -0.427 0.123 RESID 41 (S): -2.260 ----- 1.047 0.795 -0.030 -0.670 RESID 42 (D): 2.901 ----- 0.966 0.914 -0.103 0.719 RESID 43 (T): ----- ----- 1.634 -0.486 1.621 ----- RESID 44 (Q): 2.959 ----- 2.295 1.946 3.543 0.264 RESID 45 (L): 0.290 ----- -0.276 2.178 -0.838 -0.127 RESID 46 (G): 0.455 ----- -0.727 0.440 ----- 0.160 RESID 47 (L): -0.825 ----- -0.123 0.275 2.240 0.463 RESID 48 (T): -4.472 ----- -0.802 -1.348 0.915 0.523 RESID 49 (F): -6.581 ----- 0.268 -1.311 0.798 -0.087 RESID 50 (T): 0.068 ----- 0.490 4.001 3.321 0.406 RESID 51 (Y): 0.491 ----- -1.066 0.898 4.071 0.770 RESID 52 (M): 4.747 ----- -0.655 -3.974 -3.823 -0.307 RESID 53 (F): -1.036 ----- -0.379 1.867 -3.200 -1.518 RESID 54 (A): 0.647 ----- -2.311 -1.865 5.007 1.110 RESID 55 (D): 2.104 ----- -1.128 2.036 0.528 -0.054 RESID 56 (K): -8.086 ----- 0.054 -0.609 3.875 -1.365 RESID 57 (W): -6.036 ----- -1.376 -0.863 1.486 -1.464 RESID 58 (G): 1.638 ----- 0.554 0.132 ----- 0.956 RESID 59 (V): -4.748 ----- -1.571 -0.547 1.623 0.983 RESID 60 (E): 1.121 ----- -0.264 0.239 2.507 0.260 RESID 61 (L): 4.617 ----- -0.718 -0.391 1.243 0.605 RESID 62 (V): 3.155 ----- -0.549 0.968 2.449 1.340 RESID 63 (A): 2.510 ----- -0.907 -1.231 2.058 0.745 RESID 64 (A): -3.662 ----- 0.012 1.403 1.051 -0.337 RESID 65 (T): -7.014 ----- 2.764 0.193 0.128 -0.527 RESID 67 (F): 8.013 ----- ----- -0.498 ----- 0.692 RESID 74 (K): ----- ----- 1.324 -0.443 3.637 ----- RESID 75 (G): 0.778 ----- 0.636 1.950 ----- 0.149 RESID 76 (L): -0.067 ----- 0.942 0.769 4.197 -0.402 RESID 79 (G): ----- ----- 1.922 2.468 ----- ----- RESID 80 (L): 9.223 ----- 0.461 0.561 1.257 1.077 RESID 81 (D): 2.285 ----- 2.410 1.835 0.574 -0.722 RESID 91 (P): ----- ----- -0.361 -0.298 0.880 ----- RESID 92 (A): -0.304 ----- -1.000 1.782 2.390 0.712 RESID 93 (T): -3.633 ----- -2.575 -0.586 2.450 0.168 RESID 94 (L): 2.503 ----- 0.305 -0.625 1.922 0.433 RESID 95 (L): 0.760 ----- 0.270 1.169 0.257 0.020 RESID 96 (L): -0.447 ----- -0.895 0.486 2.960 0.324 RESID 97 (Q): -1.269 ----- 0.230 1.299 5.999 0.705 RESID 98 (Y): 0.721 ----- -1.401 -0.686 -0.102 0.729 RESID 99 (Y): 5.525 ----- 0.551 -0.934 1.491 -0.404 RESID 100 (P): ----- ----- 1.429 0.447 1.129 ----- RESID 101 (M): 1.115 ----- 3.168 0.173 -1.661 1.702 RESID 102 (G): 8.839 ----- 1.471 2.519 ----- 1.173 RESID 103 (G): -1.282 ----- 0.140 1.620 ----- 1.078 RESID 104 (T): -3.350 ----- -0.336 1.743 2.093 -0.170 RESID 105 (N): ----- ----- 0.358 0.016 0.392 ----- RESID 106 (S): -3.099 ----- 1.571 1.348 1.493 0.147 RESID 107 (A): 4.367 ----- -0.832 1.315 0.624 0.182 RESID 108 (F): -1.213 ----- -0.617 0.298 2.417 -0.290 RESID 109 (Q): 2.018 ----- -2.411 -0.158 -0.524 0.728 RESID 110 (P): ----- ----- -0.725 -0.430 1.304 ----- RESID 111 (Y): 0.165 ----- 0.720 0.655 -1.046 0.222 RESID 112 (G): -3.471 ----- -0.147 0.353 ----- -0.611 RESID 113 (G): 1.260 ----- -0.920 1.150 ----- 0.611 RESID 114 (L): 1.764 ----- -0.091 1.792 3.496 0.829 RESID 115 (G): 5.520 ----- -0.330 2.944 ----- 0.562 RESID 116 (V): 0.329 ----- -0.803 -0.191 1.136 0.167 RESID 117 (N): 0.423 ----- -2.309 0.584 2.734 0.566 RESID 118 (Y): -1.631 ----- 0.016 -0.491 -0.240 0.753 RESID 119 (T): 5.732 ----- -2.676 1.686 3.894 0.535 RESID 120 (T): -1.181 ----- -2.423 -1.493 -0.058 -0.557 RESID 121 (F): ----- ----- 0.694 ----- 4.699 ----- RESID 122 (F): -4.034 ----- -1.941 -0.744 -2.819 0.177 RESID 123 (D): -5.151 ----- -0.677 1.193 -2.953 0.360 RESID 124 (E): ----- ----- 2.129 4.053 -1.268 ----- RESID 125 (D): 6.267 ----- -0.408 -1.154 2.123 0.749 RESID 126 (L): 6.525 ----- -0.418 2.218 1.388 0.962 RESID 127 (A): -2.597 ----- 3.301 0.676 0.360 -0.502 RESID 129 (N): ----- ----- -0.374 ----- -0.545 ----- RESID 130 (R): -2.785 ----- 1.234 -2.545 0.339 -1.083 RESID 131 (K): 2.962 ----- 3.264 2.009 0.789 -0.306 RESID 132 (A): 1.283 ----- -0.638 0.886 0.529 0.039 RESID 133 (Q): -1.318 ----- -1.300 1.460 0.764 -0.605 RESID 134 (G): -3.423 ----- 0.387 0.431 ----- -0.795 RESID 135 (F): 0.776 ----- -0.913 2.440 -2.192 0.180 RESID 136 (S): -2.245 ----- -0.024 0.182 2.381 0.398 RESID 137 (S): 0.292 ----- -1.252 0.936 1.357 0.228 RESID 138 (M): -0.472 ----- -4.232 -0.230 3.986 -0.199 RESID 141 (Q): ----- ----- 0.160 ----- 3.788 ----- RESID 142 (D): 3.891 ----- 0.847 1.256 1.648 0.116 RESID 143 (S): 0.211 ----- -1.628 -1.392 2.543 0.510 RESID 144 (W): 1.148 ----- 2.236 2.036 1.881 0.471 RESID 145 (G): -1.850 ----- -0.641 2.761 ----- 0.589 RESID 146 (L): -1.099 ----- -1.662 0.765 1.315 0.293 RESID 147 (A): 4.036 ----- 0.198 -0.888 2.957 0.220 RESID 148 (G): 0.322 ----- -0.279 0.416 ----- 1.166 RESID 149 (E): 2.992 ----- -0.455 0.360 6.311 0.341 RESID 150 (L): 2.095 ----- -1.218 0.173 2.478 0.638 RESID 151 (G): 0.814 ----- -0.222 1.030 ----- -0.093 RESID 152 (F): -5.669 ----- -2.798 1.579 -0.451 -0.485 RESID 153 (D): -5.027 ----- 1.465 -0.265 1.191 -1.466 RESID 154 (Y): -5.878 ----- 0.804 1.050 4.279 1.133 RESID 155 (M): 4.170 ----- -0.459 0.130 -4.087 0.371 RESID 156 (L): -0.360 ----- -0.457 0.974 0.644 0.690 RESID 157 (N): -0.373 ----- -2.469 -1.918 0.255 0.024 RESID 158 (E): -3.570 ----- -1.419 2.100 0.382 -0.043 RESID 159 (H): -4.541 ----- -0.354 0.338 1.733 0.007 RESID 160 (A): 2.498 ----- 1.301 0.844 1.591 0.849 RESID 161 (L): 1.873 ----- -0.360 1.065 1.566 0.396 RESID 162 (F): 2.615 ----- -2.404 -0.039 0.966 0.458 RESID 163 (N): 3.276 ----- -2.226 0.150 5.525 -0.927 RESID 164 (M): -6.562 ----- -0.700 0.786 2.693 -1.339 RESID 165 (A): -6.811 ----- -0.509 1.284 0.171 -0.231 RESID 166 (V): 3.962 ----- -2.083 -0.643 3.555 0.123 RESID 167 (W): -5.692 ----- -1.448 1.457 3.770 1.038 RESID 168 (Y): -5.877 ----- -1.671 -1.496 3.093 -0.181 RESID 169 (M): 1.040 ----- -3.836 0.808 1.009 -0.574 RESID 170 (D): 4.535 ----- -1.369 1.659 -0.052 -0.204 RESID 171 (I): 7.652 ----- -0.487 0.471 1.024 -0.508 RESID 172 (D): -0.014 ----- -1.606 0.015 0.649 -0.049 RESID 173 (T): 3.608 ----- -2.129 -0.492 0.102 0.426 RESID 176 (S): ----- ----- 0.854 0.648 1.599 ----- RESID 177 (I): 2.236 ----- -0.439 1.444 1.500 0.064 RESID 178 (N): 5.425 ----- 3.773 2.533 2.537 -0.670 RESID 182 (A): 0.556 ----- 1.720 2.601 -0.577 0.183 RESID 183 (L): -1.999 ----- 1.101 1.080 -1.285 -0.552 RESID 184 (G): -0.864 ----- 0.910 2.407 ----- -0.498 RESID 185 (V): -2.637 ----- -1.135 -0.845 1.025 -0.989 RESID 186 (N): 5.357 ----- 0.535 1.059 0.747 0.117 RESID 187 (K): -0.571 ----- -1.355 1.287 2.017 0.012 RESID 189 (K): ----- ----- 0.743 0.681 ----- ----- RESID 190 (V): 1.152 ----- 1.061 1.673 1.687 -0.215 RESID 191 (D): -2.846 ----- -0.861 1.471 0.253 -0.304 RESID 192 (V): -2.246 ----- -0.852 -0.581 1.223 -0.737 RESID 193 (D): 7.906 ----- 0.651 1.265 0.735 0.174 RESID 198 (V): 1.425 ----- -0.059 -1.423 3.062 0.451 RESID 199 (Y): 0.596 ----- -0.552 -0.838 -0.269 0.818 RESID 200 (M): 2.381 ----- ----- -4.949 ----- 0.699 RESID 201 (I): ----- ----- -1.588 0.685 1.979 ----- RESID 202 (G): 1.729 ----- -2.065 3.373 ----- -0.416 RESID 203 (F): 2.171 ----- 0.893 0.506 4.400 0.503 RESID 204 (G): -0.791 ----- -0.549 2.869 ----- 1.186 RESID 205 (Y): 3.910 ----- -1.317 1.153 2.292 1.260 RESID 206 (K): 5.139 ----- -1.064 -0.388 1.036 -0.144 RESID 207 (F): 1.517 ----- 0.663 1.561 -0.949 1.089 RESID 208 (L): 4.786 ----- -0.060 1.589 1.003 0.014 RESID 209 (E): 2.294 ----- 1.366 1.304 0.404 -0.599 DATA CS_STAT_INFO N RMS: 3.521 ppm Count: 154 Average Difference: -0.511 +/- 3.496 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 169 Average Difference: 0.138 +/- 1.360 ppm DATA CS_STAT_INFO CA RMS: 1.470 ppm Count: 168 Average Difference: -0.633 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 2.171 ppm Count: 148 Average Difference: -1.249 +/- 1.781 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 154 Average Difference: -0.135 +/- 0.609 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.346 1.047 RESID 2 (H): CA 53.804 53.804 55.645 -1.841 RESID 2 (H): CB 30.780 30.780 30.181 0.599 RESID 3 (K): N 121.908 121.908 121.153 0.755 RESID 3 (K): C 173.475 173.475 174.638 -1.163 RESID 3 (K): CA 55.027 55.027 55.257 -0.230 RESID 3 (K): CB 35.200 35.200 35.721 -0.521 RESID 3 (K): H 8.608 8.608 8.093 0.515 RESID 4 (A): N 120.771 120.771 121.500 -0.729 RESID 4 (A): C 178.118 178.118 177.804 0.314 RESID 4 (A): CA 53.439 53.439 51.979 1.460 RESID 4 (A): CB 18.049 18.049 18.693 -0.644 RESID 4 (A): H 8.581 8.581 8.187 0.394 RESID 5 (G): N 112.807 112.807 111.334 1.473 RESID 5 (G): C 173.788 173.788 174.010 -0.222 RESID 5 (G): CA 44.820 44.820 44.596 0.224 RESID 5 (G): H 9.170 9.170 8.841 0.329 RESID 6 (D): N 121.504 121.504 120.529 0.975 RESID 6 (D): C 174.307 174.307 174.351 -0.044 RESID 6 (D): CA 55.818 55.818 55.054 0.764 RESID 6 (D): CB 41.575 41.575 41.725 -0.150 RESID 6 (D): H 7.619 7.619 7.439 0.180 RESID 7 (F): N 121.212 121.212 119.299 1.913 RESID 7 (F): C 174.030 174.030 175.019 -0.989 RESID 7 (F): CA 56.601 56.601 56.795 -0.194 RESID 7 (F): CB 43.076 43.076 40.700 2.376 RESID 7 (F): H 8.285 8.285 8.713 -0.428 RESID 8 (I): N 128.185 128.185 123.056 5.129 RESID 8 (I): C 173.961 173.961 174.524 -0.563 RESID 8 (I): CA 61.723 61.723 60.122 1.601 RESID 8 (I): CB 43.669 43.669 41.094 2.575 RESID 8 (I): H 9.245 9.245 9.040 0.205 RESID 9 (I): N 125.624 125.624 127.862 -2.238 RESID 9 (I): C 173.731 173.731 175.290 -1.559 RESID 9 (I): CA 60.290 60.290 60.693 -0.403 RESID 9 (I): CB 42.091 42.091 37.729 4.362 RESID 9 (I): H 8.628 8.628 8.141 0.487 RESID 10 (R): N 125.025 125.025 127.412 -2.387 RESID 10 (R): C 175.074 175.074 175.487 -0.413 RESID 10 (R): CA 54.494 54.494 55.469 -0.975 RESID 10 (R): CB 32.772 32.772 33.265 -0.493 RESID 10 (R): H 9.225 9.225 8.232 0.993 RESID 11 (G): N 106.141 106.141 106.184 -0.043 RESID 11 (G): C 171.959 171.959 171.670 0.289 RESID 11 (G): CA 45.207 45.207 43.471 1.736 RESID 11 (G): H 8.885 8.885 8.495 0.391 RESID 12 (G): N 107.818 107.818 104.495 3.323 RESID 12 (G): C 171.465 171.465 171.969 -0.504 RESID 12 (G): CA 47.313 47.313 45.260 2.053 RESID 12 (G): H 8.433 8.433 7.104 1.329 RESID 13 (F): N 120.233 120.233 121.170 -0.937 RESID 13 (F): C 174.056 174.056 175.154 -1.098 RESID 13 (F): CA 57.151 57.151 57.299 -0.148 RESID 13 (F): CB 41.625 41.625 41.391 0.234 RESID 13 (F): H 8.606 8.606 8.249 0.357 RESID 18 (P): C 176.552 176.552 176.564 -0.012 RESID 18 (P): CA 64.091 64.091 62.823 1.268 RESID 18 (P): CB 33.649 33.649 32.681 0.968 RESID 19 (D): N 121.094 121.094 120.447 0.647 RESID 19 (D): C 176.047 176.047 177.313 -1.266 RESID 19 (D): CA 55.274 55.274 55.572 -0.298 RESID 19 (D): CB 42.043 42.043 41.334 0.709 RESID 19 (D): H 8.372 8.372 8.511 -0.139 RESID 20 (D): N 123.179 123.179 119.117 4.062 RESID 20 (D): C 176.790 176.790 176.214 0.576 RESID 20 (D): CA 55.095 55.095 55.287 -0.192 RESID 20 (D): CB 41.834 41.834 41.216 0.618 RESID 20 (D): H 8.357 8.357 8.405 -0.048 RESID 21 (S): N 117.319 117.319 113.797 3.522 RESID 21 (S): C 175.218 175.218 173.684 1.534 RESID 21 (S): CA 60.134 60.134 57.394 2.740 RESID 21 (S): CB 64.701 64.701 65.771 -1.070 RESID 21 (S): H 8.398 8.398 7.762 0.636 RESID 22 (S): N 117.994 117.994 117.947 0.047 RESID 22 (S): C 174.877 174.877 173.747 1.130 RESID 22 (S): CA 59.839 59.839 58.440 1.399 RESID 22 (S): CB 64.669 64.669 63.625 1.044 RESID 22 (S): H 8.314 8.314 8.419 -0.105 RESID 23 (S): N 117.809 117.809 120.869 -3.060 RESID 23 (S): C 174.298 174.298 172.547 1.751 RESID 23 (S): CA 59.629 59.629 57.859 1.770 RESID 23 (S): CB 64.802 64.802 65.979 -1.177 RESID 23 (S): H 8.143 8.143 8.372 -0.229 RESID 24 (D): N 122.829 122.829 120.912 1.917 RESID 24 (D): C 176.250 176.250 176.086 0.164 RESID 24 (D): CA 55.493 55.493 53.489 2.004 RESID 24 (D): CB 41.841 41.841 42.450 -0.609 RESID 24 (D): H 8.234 8.234 8.511 -0.277 RESID 25 (I): N 120.717 120.717 115.725 4.992 RESID 25 (I): C 176.204 176.204 175.444 0.760 RESID 25 (I): CA 62.556 62.556 61.781 0.776 RESID 25 (I): CB 39.668 39.668 39.078 0.590 RESID 25 (I): H 7.884 7.884 8.211 -0.327 RESID 26 (K): N 124.527 124.527 122.749 1.778 RESID 26 (K): C 176.616 176.616 176.296 0.320 RESID 26 (K): CA 57.192 57.192 55.659 1.533 RESID 26 (K): CB 33.809 33.809 33.116 0.693 RESID 26 (K): H 8.164 8.164 7.805 0.359 RESID 27 (L): N 123.292 123.292 125.002 -1.710 RESID 27 (L): C 177.077 177.077 175.141 1.936 RESID 27 (L): CA 56.173 56.173 54.783 1.390 RESID 27 (L): CB 43.317 43.317 42.726 0.591 RESID 27 (L): H 8.100 8.100 8.502 -0.402 RESID 28 (D): N 121.059 121.059 122.453 -1.394 RESID 28 (D): C 176.929 176.929 176.192 0.737 RESID 28 (D): CA 55.348 55.348 54.617 0.731 RESID 28 (D): CB 42.075 42.075 41.546 0.529 RESID 28 (D): H 8.209 8.209 8.232 -0.023 RESID 29 (G): N 110.032 110.032 108.710 1.322 RESID 29 (G): C 174.364 174.364 173.945 0.419 RESID 29 (G): CA 46.878 46.878 45.069 1.809 RESID 29 (G): H 8.274 8.274 8.362 -0.088 RESID 30 (A): N 124.102 124.102 125.128 -1.026 RESID 30 (A): C 178.005 178.005 175.747 2.258 RESID 30 (A): CA 53.824 53.824 52.456 1.367 RESID 30 (A): CB 20.127 20.127 20.118 0.009 RESID 30 (A): H 8.085 8.085 8.015 0.070 RESID 31 (K): N 119.810 119.810 121.924 -2.114 RESID 31 (K): C 176.650 176.650 176.124 0.526 RESID 31 (K): CA 57.472 57.472 56.499 0.973 RESID 31 (K): CB 33.948 33.948 32.581 1.367 RESID 31 (K): H 8.075 8.075 8.362 -0.287 RESID 32 (Q): N 121.045 121.045 117.942 3.103 RESID 32 (Q): C 175.862 175.862 175.503 0.359 RESID 32 (Q): CA 56.939 56.939 56.291 0.648 RESID 32 (Q): CB 30.194 30.194 29.434 0.760 RESID 32 (Q): H 8.182 8.182 8.292 -0.110 RESID 33 (R): N 122.683 122.683 121.638 1.045 RESID 33 (R): C 176.492 176.492 176.603 -0.111 RESID 33 (R): CA 57.082 57.082 56.586 0.496 RESID 33 (R): CB 31.952 31.952 30.961 0.991 RESID 33 (R): H 8.288 8.288 8.182 0.106 RESID 36 (K): C 176.028 176.028 174.266 1.762 RESID 36 (K): CA 57.223 57.223 56.180 1.043 RESID 36 (K): CB 34.262 34.262 34.453 -0.191 RESID 37 (A): N 125.793 125.793 125.887 -0.094 RESID 37 (A): C 177.567 177.567 176.355 1.212 RESID 37 (A): CA 53.568 53.568 51.166 2.402 RESID 37 (A): CB 20.408 20.408 21.517 -1.109 RESID 37 (A): H 8.329 8.329 7.952 0.378 RESID 38 (T): N 113.398 113.398 114.350 -0.952 RESID 38 (T): C 174.556 174.556 174.300 0.256 RESID 38 (T): CA 62.551 62.551 61.926 0.625 RESID 38 (T): CB 71.054 71.054 69.282 1.772 RESID 38 (T): H 8.007 8.007 8.209 -0.202 RESID 39 (V): N 120.865 120.865 120.682 0.183 RESID 39 (V): C 175.523 175.523 175.568 -0.045 RESID 39 (V): CA 63.100 63.100 61.864 1.236 RESID 39 (V): CB 34.044 34.044 32.519 1.525 RESID 39 (V): H 8.043 8.043 8.070 -0.027 RESID 40 (D): N 124.053 124.053 122.217 1.836 RESID 40 (D): C 176.132 176.132 176.357 -0.225 RESID 40 (D): CA 55.281 55.281 54.150 1.131 RESID 40 (D): CB 42.219 42.219 41.472 0.747 RESID 40 (D): H 8.333 8.333 8.201 0.132 RESID 41 (S): N 115.655 115.655 116.210 -0.555 RESID 41 (S): C 174.147 174.147 173.470 0.677 RESID 41 (S): CA 59.367 59.367 58.039 1.328 RESID 41 (S): CB 65.027 65.027 62.640 2.387 RESID 41 (S): H 8.142 8.142 8.497 -0.355 RESID 42 (D): N 123.005 123.005 126.140 -3.135 RESID 42 (D): C 176.578 176.578 174.913 1.665 RESID 42 (D): CA 55.439 55.439 55.216 0.223 RESID 42 (D): CB 42.404 42.404 41.789 0.615 RESID 42 (D): H 8.433 8.433 8.646 -0.213 RESID 43 (T): C 176.244 176.244 174.079 2.165 RESID 43 (T): CA 62.772 62.772 61.924 0.848 RESID 43 (T): CB 71.018 71.018 69.422 1.596 RESID 44 (Q): N 123.824 123.824 121.930 1.894 RESID 44 (Q): C 177.061 177.061 174.768 2.293 RESID 44 (Q): CA 57.279 57.279 55.413 1.866 RESID 44 (Q): CB 33.662 33.662 30.095 3.567 RESID 44 (Q): H 8.270 8.270 7.875 0.395 RESID 45 (L): N 122.159 122.159 120.810 1.349 RESID 45 (L): C 176.419 176.419 176.901 -0.482 RESID 45 (L): CA 56.118 56.118 53.326 2.792 RESID 45 (L): CB 42.621 42.621 43.871 -1.250 RESID 45 (L): H 7.940 7.940 8.372 -0.432 RESID 46 (G): N 107.861 107.861 107.072 0.789 RESID 46 (G): C 171.538 171.538 172.401 -0.863 RESID 46 (G): CA 44.775 44.775 44.901 -0.126 RESID 46 (G): H 8.566 8.566 8.070 0.496 RESID 47 (L): N 122.959 122.959 124.184 -1.225 RESID 47 (L): C 175.422 175.422 175.087 0.335 RESID 47 (L): CA 54.331 54.331 53.761 0.570 RESID 47 (L): CB 48.343 48.343 46.578 1.765 RESID 47 (L): H 8.457 8.457 7.836 0.621 RESID 48 (T): N 112.144 112.144 114.301 -2.157 RESID 48 (T): C 172.347 172.347 173.137 -0.790 RESID 48 (T): CA 59.573 59.573 59.647 -0.074 RESID 48 (T): CB 72.843 72.843 72.075 0.768 RESID 48 (T): H 8.814 8.814 9.109 -0.295 RESID 49 (F): N 118.787 118.787 122.203 -3.416 RESID 49 (F): C 174.623 174.623 174.906 -0.283 RESID 49 (F): CA 55.737 55.737 56.821 -1.084 RESID 49 (F): CB 42.986 42.986 42.522 0.464 RESID 49 (F): H 8.455 8.455 8.299 0.156 RESID 50 (T): N 121.279 121.279 122.966 -1.687 RESID 50 (T): C 173.272 173.272 173.529 -0.257 RESID 50 (T): CA 63.315 63.315 60.097 3.218 RESID 50 (T): CB 74.327 74.327 69.364 4.963 RESID 50 (T): H 9.372 9.372 8.979 0.393 RESID 51 (Y): N 126.005 126.005 126.609 -0.604 RESID 51 (Y): C 174.837 174.837 176.354 -1.517 RESID 51 (Y): CA 56.860 56.860 56.463 0.397 RESID 51 (Y): CB 42.447 42.447 38.176 4.271 RESID 51 (Y): H 9.157 9.157 8.399 0.758 RESID 52 (M): N 127.601 127.601 123.637 3.964 RESID 52 (M): C 174.466 174.466 175.149 -0.683 RESID 52 (M): CA 53.171 53.171 56.870 -3.699 RESID 52 (M): CB 29.467 29.467 33.218 -3.751 RESID 52 (M): H 7.998 7.998 8.254 -0.256 RESID 53 (F): N 123.918 123.918 125.140 -1.222 RESID 53 (F): C 173.685 173.685 175.302 -1.617 RESID 53 (F): CA 57.614 57.614 56.407 1.207 RESID 53 (F): CB 40.111 40.111 42.215 -2.104 RESID 53 (F): H 7.762 7.762 7.758 0.004 RESID 54 (A): N 125.892 125.892 122.748 3.144 RESID 54 (A): C 174.976 174.976 177.992 -3.016 RESID 54 (A): CA 51.443 51.443 53.560 -2.117 RESID 54 (A): CB 23.534 23.534 18.759 4.775 RESID 54 (A): H 8.396 8.396 8.449 -0.053 RESID 55 (D): N 118.951 118.951 120.126 -1.175 RESID 55 (D): C 174.777 174.777 176.556 -1.779 RESID 55 (D): CA 59.139 59.139 57.057 2.082 RESID 55 (D): CB 40.948 40.948 40.073 0.875 RESID 55 (D): H 8.632 8.632 8.906 -0.274 RESID 56 (K): N 106.363 106.363 118.181 -11.818 RESID 56 (K): C 174.930 174.930 175.143 -0.213 RESID 56 (K): CA 55.870 55.870 56.327 -0.457 RESID 56 (K): CB 35.437 35.437 32.418 3.019 RESID 56 (K): H 7.300 7.300 8.665 -1.365 RESID 57 (W): N 115.784 115.784 122.160 -6.376 RESID 57 (W): C 173.960 173.960 176.337 -2.377 RESID 57 (W): CA 55.957 55.957 58.339 -2.382 RESID 57 (W): CB 35.176 35.176 32.169 3.007 RESID 57 (W): H 6.612 6.612 8.077 -1.465 RESID 58 (G): N 107.657 107.657 105.830 1.827 RESID 58 (G): C 172.720 172.720 172.108 0.612 RESID 58 (G): CA 45.784 45.784 45.512 0.272 RESID 58 (G): H 9.271 9.271 8.426 0.845 RESID 59 (V): N 118.434 118.434 126.167 -7.733 RESID 59 (V): C 172.973 172.973 175.383 -2.410 RESID 59 (V): CA 60.638 60.638 61.700 -1.062 RESID 59 (V): CB 36.036 36.036 33.094 2.942 RESID 59 (V): H 9.080 9.080 8.138 0.942 RESID 60 (E): N 127.915 127.915 129.374 -1.459 RESID 60 (E): C 174.464 174.464 174.385 0.079 RESID 60 (E): CA 53.751 53.751 54.332 -0.581 RESID 60 (E): CB 36.042 36.042 33.389 2.653 RESID 60 (E): H 9.431 9.431 8.834 0.597 RESID 61 (L): N 127.764 127.764 126.608 1.156 RESID 61 (L): C 174.746 174.746 174.767 -0.021 RESID 61 (L): CA 53.991 53.991 53.661 0.330 RESID 61 (L): CB 46.880 46.880 46.072 0.808 RESID 61 (L): H 8.730 8.730 8.095 0.635 RESID 62 (V): N 126.465 126.465 125.065 1.400 RESID 62 (V): C 174.453 174.453 174.842 -0.389 RESID 62 (V): CA 62.285 62.285 61.067 1.218 RESID 62 (V): CB 35.086 35.086 31.409 3.677 RESID 62 (V): H 9.068 9.068 8.182 0.886 RESID 63 (A): N 130.444 130.444 129.465 0.979 RESID 63 (A): C 174.030 174.030 175.003 -0.973 RESID 63 (A): CA 51.250 51.250 52.337 -1.087 RESID 63 (A): CB 23.503 23.503 22.150 1.353 RESID 63 (A): H 9.124 9.124 8.589 0.535 RESID 64 (A): N 121.285 121.285 125.741 -4.456 RESID 64 (A): C 176.843 176.843 176.039 0.804 RESID 64 (A): CA 52.170 52.170 52.178 -0.008 RESID 64 (A): CB 23.172 23.172 20.881 2.291 RESID 64 (A): H 7.995 7.995 8.466 -0.471 RESID 65 (T): N 109.734 109.734 117.523 -7.789 RESID 65 (T): C 176.739 176.739 171.993 4.746 RESID 65 (T): CA 61.660 61.660 59.978 1.682 RESID 65 (T): CB 68.341 68.341 70.670 -2.329 RESID 65 (T): H 8.108 8.108 8.065 0.043 RESID 67 (F): N 123.676 123.676 123.779 -0.103 RESID 67 (F): CA 56.849 56.849 58.037 -1.188 RESID 67 (F): H 8.382 8.382 8.064 0.318 RESID 74 (K): C 177.704 177.704 175.847 1.857 RESID 74 (K): CA 56.028 56.028 55.965 0.063 RESID 74 (K): CB 34.062 34.062 31.906 2.156 RESID 75 (G): N 108.841 108.841 108.915 -0.074 RESID 75 (G): C 174.405 174.405 172.760 1.645 RESID 75 (G): CA 46.712 46.712 44.910 1.802 RESID 75 (G): H 8.069 8.069 7.793 0.276 RESID 76 (L): N 120.093 120.093 120.225 -0.132 RESID 76 (L): C 176.997 176.997 177.334 -0.337 RESID 76 (L): CA 56.180 56.180 54.196 1.984 RESID 76 (L): CB 45.997 45.997 43.692 2.305 RESID 76 (L): H 7.623 7.623 8.185 -0.562 RESID 79 (G): C 175.675 175.675 172.539 3.136 RESID 79 (G): CA 47.099 47.099 45.500 1.599 RESID 80 (L): N 130.062 130.062 122.144 7.918 RESID 80 (L): C 176.062 176.062 175.645 0.417 RESID 80 (L): CA 55.404 55.404 55.496 -0.092 RESID 80 (L): CB 43.006 43.006 43.428 -0.422 RESID 80 (L): H 9.441 9.441 8.291 1.150 RESID 81 (D): N 124.816 124.816 122.946 1.870 RESID 81 (D): C 178.992 178.992 175.590 3.402 RESID 81 (D): CA 55.769 55.769 53.014 2.755 RESID 81 (D): CB 41.947 41.947 42.166 -0.220 RESID 81 (D): H 7.854 7.854 8.379 -0.525 RESID 91 (P): C 175.297 175.297 175.623 -0.326 RESID 91 (P): CA 61.833 61.833 62.690 -0.857 RESID 91 (P): CB 33.531 33.531 32.763 0.768 RESID 92 (A): N 123.521 123.521 121.392 2.129 RESID 92 (A): C 175.643 175.643 176.527 -0.884 RESID 92 (A): CA 52.675 52.675 51.417 1.258 RESID 92 (A): CB 22.725 22.725 21.328 1.397 RESID 92 (A): H 8.829 8.829 8.096 0.733 RESID 93 (T): N 117.599 117.599 120.336 -2.737 RESID 93 (T): C 171.440 171.440 173.802 -2.362 RESID 93 (T): CA 62.066 62.066 62.429 -0.363 RESID 93 (T): CB 72.352 72.352 70.951 1.401 RESID 93 (T): H 8.237 8.237 8.111 0.126 RESID 94 (L): N 129.530 129.530 125.856 3.674 RESID 94 (L): C 174.995 174.995 174.813 0.182 RESID 94 (L): CA 54.194 54.194 53.799 0.395 RESID 94 (L): CB 47.165 47.165 46.603 0.562 RESID 94 (L): H 8.732 8.732 8.583 0.149 RESID 95 (L): N 124.181 124.181 123.738 0.443 RESID 95 (L): C 175.270 175.270 174.181 1.089 RESID 95 (L): CA 55.533 55.533 55.157 0.376 RESID 95 (L): CB 46.672 46.672 46.488 0.184 RESID 95 (L): H 9.485 9.485 8.390 1.095 RESID 96 (L): N 123.444 123.444 126.857 -3.413 RESID 96 (L): C 174.997 174.997 175.842 -0.845 RESID 96 (L): CA 55.313 55.313 54.634 0.679 RESID 96 (L): CB 45.148 45.148 42.044 3.104 RESID 96 (L): H 8.836 8.836 9.129 -0.293 RESID 97 (Q): N 121.545 121.545 123.145 -1.600 RESID 97 (Q): C 174.324 174.324 174.427 -0.103 RESID 97 (Q): CA 55.388 55.388 54.382 1.006 RESID 97 (Q): CB 37.524 37.524 31.160 6.364 RESID 97 (Q): H 9.566 9.566 9.058 0.508 RESID 98 (Y): N 122.246 122.246 115.023 7.223 RESID 98 (Y): C 173.409 173.409 174.616 -1.207 RESID 98 (Y): CA 55.655 55.655 54.887 0.768 RESID 98 (Y): CB 43.208 43.208 39.712 3.496 RESID 98 (Y): H 9.053 9.053 8.458 0.595 RESID 99 (Y): N 126.872 126.872 121.347 5.525 RESID 99 (Y): C 175.310 175.310 174.773 0.537 RESID 99 (Y): CA 54.756 54.756 56.242 -1.486 RESID 99 (Y): CB 39.635 39.635 37.020 2.615 RESID 99 (Y): H 8.344 8.344 8.233 0.111 RESID 100 (P): C 178.304 178.304 176.702 1.602 RESID 100 (P): CA 65.410 65.410 64.852 0.558 RESID 100 (P): CB 33.107 33.107 32.323 0.784 RESID 101 (M): N 114.703 114.703 117.897 -3.194 RESID 101 (M): C 178.218 178.218 175.404 2.814 RESID 101 (M): CA 54.147 54.147 55.330 -1.183 RESID 101 (M): CB 30.956 30.956 33.815 -2.859 RESID 101 (M): H 9.432 9.432 7.994 1.438 RESID 102 (G): N 117.671 117.671 107.437 10.234 RESID 102 (G): C 175.611 175.611 174.653 0.958 RESID 102 (G): CA 47.452 47.452 45.485 1.967 RESID 102 (G): H 8.671 8.671 8.193 0.478 RESID 103 (G): N 111.298 111.298 112.694 -1.396 RESID 103 (G): C 174.054 174.054 173.536 0.518 RESID 103 (G): CA 46.820 46.820 45.330 1.490 RESID 103 (G): H 9.436 9.436 8.485 0.951 RESID 104 (T): N 109.330 109.330 113.393 -4.063 RESID 104 (T): C 174.248 174.248 174.079 0.169 RESID 104 (T): CA 61.454 61.454 60.055 1.399 RESID 104 (T): CB 72.711 72.711 69.682 3.029 RESID 104 (T): H 7.321 7.321 7.617 -0.296 RESID 105 (N): C 175.032 175.032 174.885 0.147 RESID 105 (N): CA 53.413 53.413 53.305 0.108 RESID 105 (N): CB 38.843 38.843 38.896 -0.053 RESID 106 (S): N 113.116 113.116 115.027 -1.911 RESID 106 (S): C 175.961 175.961 174.023 1.938 RESID 106 (S): CA 59.289 59.289 58.161 1.128 RESID 106 (S): CB 65.208 65.208 63.625 1.583 RESID 106 (S): H 7.487 7.487 7.422 0.065 RESID 107 (A): N 132.317 132.317 127.564 4.753 RESID 107 (A): C 176.554 176.554 177.399 -0.845 RESID 107 (A): CA 54.999 54.999 52.696 2.303 RESID 107 (A): CB 19.530 19.530 18.938 0.592 RESID 107 (A): H 8.891 8.891 8.347 0.544 RESID 108 (F): N 116.265 116.265 114.943 1.322 RESID 108 (F): C 174.254 174.254 175.335 -1.081 RESID 108 (F): CA 56.664 56.664 55.969 0.695 RESID 108 (F): CB 41.235 41.235 39.724 1.510 RESID 108 (F): H 7.592 7.592 7.059 0.533 RESID 109 (Q): N 128.401 128.401 122.411 5.990 RESID 109 (Q): C 172.298 172.298 174.424 -2.126 RESID 109 (Q): CA 52.937 52.937 53.795 -0.858 RESID 109 (Q): CB 29.980 29.980 29.688 0.292 RESID 109 (Q): H 9.095 9.095 8.511 0.584 RESID 110 (P): C 175.005 175.005 175.602 -0.597 RESID 110 (P): CA 62.224 62.224 62.844 -0.620 RESID 110 (P): CB 34.129 34.129 32.690 1.439 RESID 111 (Y): N 115.731 115.731 121.758 -6.027 RESID 111 (Y): C 173.783 173.783 173.790 -0.007 RESID 111 (Y): CA 57.072 57.072 57.645 -0.573 RESID 111 (Y): CB 39.435 39.435 43.351 -3.916 RESID 111 (Y): H 8.510 8.510 8.445 0.065 RESID 112 (G): N 103.737 103.737 108.387 -4.650 RESID 112 (G): C 172.014 172.014 171.619 0.395 RESID 112 (G): CA 44.644 44.644 43.926 0.718 RESID 112 (G): H 8.149 8.149 7.852 0.297 RESID 113 (G): N 108.372 108.372 107.729 0.643 RESID 113 (G): C 171.486 171.486 171.832 -0.346 RESID 113 (G): CA 46.840 46.840 45.659 1.181 RESID 113 (G): H 9.028 9.028 8.087 0.941 RESID 114 (L): N 120.469 120.469 114.970 5.499 RESID 114 (L): C 175.878 175.878 175.122 0.756 RESID 114 (L): CA 54.611 54.611 53.180 1.431 RESID 114 (L): CB 48.977 48.977 45.070 3.907 RESID 114 (L): H 8.741 8.741 7.873 0.868 RESID 115 (G): N 111.145 111.145 104.658 6.487 RESID 115 (G): C 171.336 171.336 172.516 -1.180 RESID 115 (G): CA 47.855 47.855 45.851 2.004 RESID 115 (G): H 8.952 8.952 7.902 1.050 RESID 116 (V): N 118.641 118.641 119.419 -0.778 RESID 116 (V): C 172.617 172.617 174.609 -1.992 RESID 116 (V): CA 60.716 60.716 59.936 0.780 RESID 116 (V): CB 37.372 37.372 35.322 2.050 RESID 116 (V): H 8.844 8.844 7.941 0.903 RESID 117 (N): N 123.839 123.839 121.556 2.283 RESID 117 (N): C 171.105 171.105 173.149 -2.044 RESID 117 (N): CA 52.942 52.942 52.055 0.887 RESID 117 (N): CB 44.578 44.578 41.971 2.607 RESID 117 (N): H 9.647 9.647 8.429 1.218 RESID 118 (Y): N 125.160 125.160 125.733 -0.573 RESID 118 (Y): C 174.349 174.349 174.426 -0.077 RESID 118 (Y): CA 56.557 56.557 57.454 -0.897 RESID 118 (Y): CB 42.564 42.564 40.583 1.981 RESID 118 (Y): H 8.989 8.989 8.927 0.062 RESID 119 (T): N 124.319 124.319 119.204 5.115 RESID 119 (T): C 171.231 171.231 173.048 -1.817 RESID 119 (T): CA 62.951 62.951 59.906 3.045 RESID 119 (T): CB 72.427 72.427 70.572 1.855 RESID 119 (T): H 8.806 8.806 8.514 0.292 RESID 120 (T): N 119.978 119.978 116.858 3.120 RESID 120 (T): C 171.174 171.174 173.832 -2.658 RESID 120 (T): CA 59.197 59.197 61.217 -2.019 RESID 120 (T): CB 72.088 72.088 70.290 1.798 RESID 120 (T): H 7.559 7.559 8.112 -0.553 RESID 121 (F): C 175.289 175.289 174.220 1.069 RESID 121 (F): CB 44.369 44.369 40.178 4.191 RESID 122 (F): N 117.578 117.578 121.939 -4.361 RESID 122 (F): C 172.555 172.555 175.565 -3.010 RESID 122 (F): CA 56.884 56.884 58.234 -1.350 RESID 122 (F): CB 40.231 40.231 39.752 0.479 RESID 122 (F): H 8.541 8.541 8.662 -0.121 RESID 123 (D): N 116.448 116.448 120.784 -4.336 RESID 123 (D): C 175.240 175.240 175.505 -0.265 RESID 123 (D): CA 55.834 55.834 53.700 2.134 RESID 123 (D): CB 39.844 39.844 41.681 -1.837 RESID 123 (D): H 8.940 8.940 8.368 0.572 RESID 124 (E): C 177.545 177.545 176.164 1.381 RESID 124 (E): CA 59.890 59.890 56.051 3.839 RESID 124 (E): CB 29.458 29.458 30.797 -1.339 RESID 125 (D): N 126.424 126.424 124.172 2.252 RESID 125 (D): C 176.191 176.191 177.686 -1.495 RESID 125 (D): CA 54.011 54.011 55.616 -1.605 RESID 125 (D): CB 43.549 43.549 40.756 2.793 RESID 125 (D): H 9.100 9.100 8.785 0.315 RESID 126 (L): N 127.990 127.990 120.254 7.736 RESID 126 (L): C 175.808 175.808 177.342 -1.534 RESID 126 (L): CA 56.268 56.268 56.085 0.183 RESID 126 (L): CB 44.856 44.856 41.935 2.921 RESID 126 (L): H 8.570 8.570 7.756 0.814 RESID 127 (A): N 124.126 124.126 119.936 4.190 RESID 127 (A): C 179.833 179.833 176.506 3.327 RESID 127 (A): CA 52.721 52.721 51.676 1.045 RESID 127 (A): CB 20.059 20.059 19.783 0.276 RESID 127 (A): H 7.885 7.885 7.764 0.121 RESID 129 (N): C 176.927 176.927 175.991 0.936 RESID 129 (N): CB 37.473 37.473 40.270 -2.797 RESID 130 (R): N 117.748 117.748 121.431 -3.683 RESID 130 (R): C 179.430 179.430 178.193 1.237 RESID 130 (R): CA 56.843 56.843 59.697 -2.854 RESID 130 (R): CB 30.326 30.326 30.648 -0.323 RESID 130 (R): H 7.435 7.435 8.881 -1.446 RESID 131 (K): N 122.261 122.261 119.674 2.587 RESID 131 (K): C 180.937 180.937 178.471 2.466 RESID 131 (K): CA 60.461 60.461 58.537 1.924 RESID 131 (K): CB 32.911 32.911 31.968 0.943 RESID 131 (K): H 7.945 7.945 8.519 -0.574 RESID 132 (A): N 122.083 122.083 121.257 0.826 RESID 132 (A): C 178.748 178.748 178.393 0.355 RESID 132 (A): CA 55.369 55.369 53.940 1.429 RESID 132 (A): CB 19.129 19.129 18.101 1.028 RESID 132 (A): H 7.770 7.770 8.157 -0.387 RESID 133 (Q): N 116.102 116.102 118.388 -2.286 RESID 133 (Q): C 175.525 175.525 175.621 -0.096 RESID 133 (Q): CA 57.098 57.098 54.476 2.622 RESID 133 (Q): CB 30.355 30.355 28.748 1.607 RESID 133 (Q): H 7.302 7.302 7.720 -0.418 RESID 134 (G): N 104.444 104.444 107.837 -3.393 RESID 134 (G): C 174.460 174.460 173.762 0.698 RESID 134 (G): CA 45.882 45.882 45.635 0.247 RESID 134 (G): H 7.596 7.596 7.846 -0.250 RESID 135 (F): N 119.775 119.775 119.679 0.096 RESID 135 (F): C 174.922 174.922 175.120 -0.198 RESID 135 (F): CA 58.894 58.894 55.978 2.916 RESID 135 (F): CB 40.291 40.291 38.811 1.480 RESID 135 (F): H 7.737 7.737 7.431 0.306 RESID 136 (S): N 115.673 115.673 121.417 -5.744 RESID 136 (S): C 174.415 174.415 174.179 0.236 RESID 136 (S): CA 59.679 59.679 58.775 0.904 RESID 136 (S): CB 66.246 66.246 64.289 1.957 RESID 136 (S): H 8.862 8.862 8.881 -0.019 RESID 137 (S): N 114.341 114.341 115.316 -0.975 RESID 137 (S): C 172.164 172.164 173.479 -1.315 RESID 137 (S): CA 58.955 58.955 57.669 1.286 RESID 137 (S): CB 65.592 65.592 64.730 0.863 RESID 137 (S): H 7.912 7.912 8.085 -0.173 RESID 138 (M): N 120.555 120.555 121.161 -0.606 RESID 138 (M): C 173.189 173.189 176.355 -3.166 RESID 138 (M): CA 55.879 55.879 56.747 -0.868 RESID 138 (M): CB 36.962 36.962 34.513 2.450 RESID 138 (M): H 8.461 8.461 9.160 -0.699 RESID 141 (Q): C 176.182 176.182 176.942 -0.760 RESID 141 (Q): CB 31.435 31.435 29.392 2.043 RESID 142 (D): N 124.414 124.414 115.366 9.048 RESID 142 (D): C 175.702 175.702 175.158 0.544 RESID 142 (D): CA 56.307 56.307 54.552 1.755 RESID 142 (D): CB 41.738 41.738 43.354 -1.616 RESID 142 (D): H 8.728 8.728 9.119 -0.391 RESID 143 (S): N 114.920 114.920 114.647 0.273 RESID 143 (S): C 172.289 172.289 172.313 -0.024 RESID 143 (S): CA 57.652 57.652 57.967 -0.315 RESID 143 (S): CB 66.215 66.215 64.166 2.049 RESID 143 (S): H 8.703 8.703 8.240 0.463 RESID 144 (W): N 126.444 126.444 120.949 5.495 RESID 144 (W): C 177.307 177.307 173.963 3.344 RESID 144 (W): CA 56.875 56.875 56.778 0.097 RESID 144 (W): CB 33.364 33.364 31.419 1.945 RESID 144 (W): H 8.101 8.101 7.525 0.576 RESID 145 (G): N 108.757 108.757 105.044 3.713 RESID 145 (G): C 171.985 171.985 172.067 -0.082 RESID 145 (G): CA 46.548 46.548 44.666 1.882 RESID 145 (G): H 8.889 8.889 7.925 0.964 RESID 146 (L): N 121.579 121.579 120.856 0.723 RESID 146 (L): C 174.909 174.909 176.577 -1.668 RESID 146 (L): CA 56.175 56.175 54.067 2.108 RESID 146 (L): CB 45.163 45.163 45.492 -0.329 RESID 146 (L): H 9.035 9.035 8.616 0.419 RESID 147 (A): N 121.342 121.342 127.260 -5.918 RESID 147 (A): C 175.588 175.588 176.063 -0.475 RESID 147 (A): CA 50.934 50.934 49.954 0.980 RESID 147 (A): CB 25.105 25.105 22.465 2.640 RESID 147 (A): H 8.123 8.123 8.375 -0.252 RESID 148 (G): N 106.598 106.598 106.774 -0.176 RESID 148 (G): C 171.829 171.829 172.119 -0.290 RESID 148 (G): CA 44.748 44.748 44.343 0.406 RESID 148 (G): H 9.216 9.216 8.016 1.200 RESID 149 (E): N 122.775 122.775 124.705 -1.930 RESID 149 (E): C 174.078 174.078 174.589 -0.511 RESID 149 (E): CA 55.802 55.802 54.775 1.027 RESID 149 (E): CB 38.415 38.415 32.663 5.752 RESID 149 (E): H 8.493 8.493 8.127 0.366 RESID 150 (L): N 126.310 126.310 123.902 2.408 RESID 150 (L): C 174.309 174.309 175.455 -1.146 RESID 150 (L): CA 54.942 54.942 53.869 1.073 RESID 150 (L): CB 48.491 48.491 45.633 2.857 RESID 150 (L): H 8.580 8.580 7.857 0.723 RESID 151 (G): N 109.909 109.909 109.782 0.127 RESID 151 (G): C 170.538 170.538 171.691 -1.153 RESID 151 (G): CA 46.620 46.620 45.934 0.686 RESID 151 (G): H 8.115 8.115 8.567 -0.452 RESID 152 (F): N 111.012 111.012 116.246 -5.234 RESID 152 (F): C 171.455 171.455 173.714 -2.259 RESID 152 (F): CA 58.712 58.712 56.610 2.102 RESID 152 (F): CB 42.495 42.495 43.356 -0.861 RESID 152 (F): H 8.365 8.365 8.914 -0.549 RESID 153 (D): N 119.057 119.057 119.369 -0.312 RESID 153 (D): C 176.522 176.522 175.066 1.456 RESID 153 (D): CA 53.466 53.466 54.015 -0.549 RESID 153 (D): CB 45.097 45.097 43.618 1.479 RESID 153 (D): H 8.014 8.014 8.511 -0.497 RESID 154 (Y): N 123.640 123.640 125.715 -2.075 RESID 154 (Y): C 175.593 175.593 175.103 0.490 RESID 154 (Y): CA 57.888 57.888 57.007 0.881 RESID 154 (Y): CB 42.822 42.822 38.640 4.182 RESID 154 (Y): H 9.744 9.744 8.175 1.569 RESID 155 (M): N 126.409 126.409 120.809 5.600 RESID 155 (M): C 174.938 174.938 175.419 -0.481 RESID 155 (M): CA 55.410 55.410 56.544 -1.134 RESID 155 (M): CB 29.170 29.170 33.306 -4.136 RESID 155 (M): H 8.659 8.659 8.298 0.361 RESID 156 (L): N 125.396 125.396 123.155 2.241 RESID 156 (L): C 177.567 177.567 177.924 -0.357 RESID 156 (L): CA 56.573 56.573 55.655 0.918 RESID 156 (L): CB 43.912 43.912 42.920 0.992 RESID 156 (L): H 9.232 9.232 8.737 0.495 RESID 157 (N): N 114.903 114.903 115.283 -0.380 RESID 157 (N): C 173.568 173.568 175.596 -2.028 RESID 157 (N): CA 53.192 53.192 54.894 -1.702 RESID 157 (N): CB 37.911 37.911 37.341 0.570 RESID 157 (N): H 8.099 8.099 8.037 0.062 RESID 158 (E): N 114.724 114.724 118.171 -3.447 RESID 158 (E): C 176.032 176.032 177.332 -1.300 RESID 158 (E): CA 60.678 60.678 58.016 2.662 RESID 158 (E): CB 30.515 30.515 30.401 0.114 RESID 158 (E): H 8.625 8.625 8.672 -0.047 RESID 159 (H): N 111.022 111.022 114.800 -3.778 RESID 159 (H): C 173.158 173.158 173.447 -0.289 RESID 159 (H): CA 57.436 57.436 56.179 1.257 RESID 159 (H): CB 33.392 33.392 32.112 1.280 RESID 159 (H): H 8.201 8.201 8.061 0.140 RESID 160 (A): N 122.967 122.967 119.131 3.836 RESID 160 (A): C 176.212 176.212 175.070 1.142 RESID 160 (A): CA 52.322 52.322 51.688 0.634 RESID 160 (A): CB 22.426 22.426 20.944 1.482 RESID 160 (A): H 8.389 8.389 7.577 0.812 RESID 161 (L): N 116.648 116.648 115.984 0.664 RESID 161 (L): C 174.922 174.922 175.003 -0.081 RESID 161 (L): CA 54.885 54.885 54.325 0.560 RESID 161 (L): CB 46.495 46.495 45.139 1.357 RESID 161 (L): H 8.616 8.616 8.274 0.342 RESID 162 (F): N 121.938 121.938 118.905 3.033 RESID 162 (F): C 171.989 171.989 174.954 -2.965 RESID 162 (F): CA 57.018 57.018 56.935 0.083 RESID 162 (F): CB 44.089 44.089 42.137 1.952 RESID 162 (F): H 9.221 9.221 8.550 0.671 RESID 163 (N): N 127.932 127.932 124.063 3.869 RESID 163 (N): C 171.357 171.357 173.438 -2.081 RESID 163 (N): CA 52.949 52.949 53.181 -0.232 RESID 163 (N): CB 47.040 47.040 41.803 5.237 RESID 163 (N): H 7.735 7.735 8.146 -0.411 RESID 164 (M): N 120.121 120.121 125.519 -5.398 RESID 164 (M): C 172.837 172.837 173.675 -0.838 RESID 164 (M): CA 55.914 55.914 53.873 2.041 RESID 164 (M): CB 38.643 38.643 37.142 1.501 RESID 164 (M): H 7.092 7.092 9.283 -2.191 RESID 165 (A): N 120.745 120.745 125.664 -4.919 RESID 165 (A): C 174.047 174.047 174.429 -0.382 RESID 165 (A): CA 52.414 52.414 51.531 0.883 RESID 165 (A): CB 23.143 23.143 22.569 0.574 RESID 165 (A): H 8.370 8.370 9.021 -0.651 RESID 166 (V): N 118.385 118.385 114.453 3.932 RESID 166 (V): C 172.556 172.556 175.282 -2.726 RESID 166 (V): CA 60.628 60.628 60.943 -0.315 RESID 166 (V): CB 36.127 36.127 32.413 3.714 RESID 166 (V): H 8.723 8.723 8.504 0.219 RESID 167 (W): N 123.258 123.258 128.159 -4.901 RESID 167 (W): C 174.016 174.016 175.736 -1.720 RESID 167 (W): CA 57.604 57.604 56.478 1.126 RESID 167 (W): CB 33.659 33.659 30.298 3.361 RESID 167 (W): H 9.312 9.312 8.331 0.981 RESID 168 (Y): N 121.455 121.455 126.668 -5.213 RESID 168 (Y): C 175.110 175.110 175.804 -0.694 RESID 168 (Y): CA 57.186 57.186 58.747 -1.561 RESID 168 (Y): CB 42.440 42.440 39.867 2.573 RESID 168 (Y): H 8.398 8.398 9.192 -0.794 RESID 169 (M): N 124.800 124.800 124.957 -0.157 RESID 169 (M): C 172.688 172.688 175.895 -3.207 RESID 169 (M): CA 55.640 55.640 55.360 0.280 RESID 169 (M): CB 34.143 34.143 32.950 1.193 RESID 169 (M): H 8.131 8.131 8.448 -0.317 RESID 170 (D): N 122.780 122.780 119.956 2.824 RESID 170 (D): C 174.864 174.864 175.992 -1.128 RESID 170 (D): CA 54.883 54.883 53.885 0.998 RESID 170 (D): CB 41.678 41.678 41.330 0.348 RESID 170 (D): H 8.191 8.191 8.419 -0.228 RESID 171 (I): N 127.252 127.252 113.544 13.708 RESID 171 (I): C 174.476 174.476 174.581 -0.105 RESID 171 (I): CA 60.943 60.943 60.128 0.815 RESID 171 (I): CB 40.521 40.521 40.382 0.139 RESID 171 (I): H 7.805 7.805 8.113 -0.307 RESID 172 (D): N 129.369 129.369 125.197 4.172 RESID 172 (D): C 174.520 174.520 176.752 -2.232 RESID 172 (D): CA 53.801 53.801 53.115 0.686 RESID 172 (D): CB 43.089 43.089 42.072 1.017 RESID 172 (D): H 8.541 8.541 8.401 0.140 RESID 173 (T): N 118.920 118.920 112.597 6.323 RESID 173 (T): C 172.170 172.170 174.665 -2.495 RESID 173 (T): CA 60.936 60.936 62.024 -1.088 RESID 173 (T): CB 70.002 70.002 69.143 0.859 RESID 173 (T): H 8.814 8.814 8.093 0.721 RESID 176 (S): C 174.672 174.672 174.581 0.091 RESID 176 (S): CA 58.834 58.834 58.151 0.683 RESID 176 (S): CB 64.984 64.984 64.120 0.864 RESID 177 (I): N 121.645 121.645 121.828 -0.183 RESID 177 (I): C 174.945 174.945 175.051 -0.106 RESID 177 (I): CA 62.346 62.346 60.708 1.638 RESID 177 (I): CB 40.139 40.139 38.667 1.472 RESID 177 (I): H 7.993 7.993 7.903 0.090 RESID 178 (N): N 127.223 127.223 125.282 1.941 RESID 178 (N): C 179.120 179.120 175.437 3.683 RESID 178 (N): CA 55.663 55.663 53.486 2.177 RESID 178 (N): CB 41.919 41.919 38.867 3.053 RESID 178 (N): H 7.882 7.882 8.799 -0.917 RESID 182 (A): N 124.095 124.095 130.692 -6.597 RESID 182 (A): C 177.680 177.680 176.859 0.821 RESID 182 (A): CA 54.216 54.216 51.885 2.332 RESID 182 (A): CB 19.769 19.769 19.065 0.704 RESID 182 (A): H 8.100 8.100 8.423 -0.323 RESID 183 (L): N 118.394 118.394 119.360 -0.966 RESID 183 (L): C 177.352 177.352 175.541 1.811 RESID 183 (L): CA 55.827 55.827 54.470 1.357 RESID 183 (L): CB 43.184 43.184 42.732 0.452 RESID 183 (L): H 7.854 7.854 8.118 -0.264 RESID 184 (G): N 107.897 107.897 113.175 -5.278 RESID 184 (G): C 174.288 174.288 174.050 0.238 RESID 184 (G): CA 46.676 46.676 45.225 1.450 RESID 184 (G): H 7.883 7.883 8.261 -0.378 RESID 185 (V): N 118.254 118.254 118.668 -0.414 RESID 185 (V): C 175.475 175.475 175.428 0.047 RESID 185 (V): CA 63.048 63.048 61.119 1.929 RESID 185 (V): CB 33.471 33.471 30.879 2.592 RESID 185 (V): H 7.676 7.676 8.233 -0.557 RESID 186 (N): N 121.756 121.756 120.133 1.623 RESID 186 (N): C 174.724 174.724 174.013 0.711 RESID 186 (N): CA 54.593 54.593 53.196 1.397 RESID 186 (N): CB 39.898 39.898 39.187 0.711 RESID 186 (N): H 8.331 8.331 8.065 0.266 RESID 187 (K): N 120.959 120.959 120.699 0.260 RESID 187 (K): C 174.652 174.652 174.592 0.060 RESID 187 (K): CA 57.198 57.198 57.501 -0.303 RESID 187 (K): CB 34.043 34.043 30.874 3.169 RESID 187 (K): H 8.031 8.031 8.452 -0.421 RESID 189 (K): C 176.088 176.088 175.875 0.213 RESID 189 (K): CA 57.442 57.442 56.147 1.295 RESID 190 (V): N 121.122 121.122 117.197 3.925 RESID 190 (V): C 175.545 175.545 174.691 0.854 RESID 190 (V): CA 63.121 63.121 61.191 1.931 RESID 190 (V): CB 33.948 33.948 32.220 1.728 RESID 190 (V): H 8.067 8.067 7.576 0.491 RESID 191 (D): N 124.022 124.022 126.169 -2.147 RESID 191 (D): C 175.710 175.710 176.037 -0.327 RESID 191 (D): CA 55.269 55.269 53.109 2.159 RESID 191 (D): CB 41.978 41.978 41.286 0.692 RESID 191 (D): H 8.282 8.282 8.500 -0.218 RESID 192 (V): N 118.928 118.928 118.747 0.181 RESID 192 (V): C 175.433 175.433 174.770 0.663 RESID 192 (V): CA 62.820 62.820 62.647 0.173 RESID 192 (V): CB 34.105 34.105 31.997 2.108 RESID 192 (V): H 7.877 7.877 7.581 0.296 RESID 193 (D): N 124.364 124.364 122.222 2.142 RESID 193 (D): C 176.118 176.118 175.405 0.713 RESID 193 (D): CA 55.211 55.211 53.644 1.567 RESID 193 (D): CB 42.033 42.033 42.365 -0.332 RESID 193 (D): H 8.335 8.335 8.361 -0.026 RESID 198 (V): N 126.400 126.400 117.449 8.951 RESID 198 (V): C 174.600 174.600 173.877 0.723 RESID 198 (V): CA 60.440 60.440 60.216 0.224 RESID 198 (V): CB 35.100 35.100 33.517 1.583 RESID 198 (V): H 8.474 8.474 8.214 0.260 RESID 199 (Y): N 123.900 123.900 125.061 -1.161 RESID 199 (Y): C 173.600 173.600 175.247 -1.647 RESID 199 (Y): CA 55.510 55.510 57.436 -1.926 RESID 199 (Y): CB 40.630 40.630 42.166 -1.536 RESID 199 (Y): H 8.748 8.748 8.543 0.205 RESID 200 (M): N 123.700 123.700 123.577 0.123 RESID 200 (M): CA 49.420 49.420 54.781 -5.361 RESID 200 (M): H 9.057 9.057 9.475 -0.418 RESID 201 (I): C 174.016 174.016 175.297 -1.281 RESID 201 (I): CA 60.474 60.474 59.857 0.617 RESID 201 (I): CB 42.435 42.435 40.064 2.371 RESID 202 (G): N 113.215 113.215 111.470 1.745 RESID 202 (G): C 170.124 170.124 172.026 -1.902 RESID 202 (G): CA 47.560 47.560 44.507 3.053 RESID 202 (G): H 8.646 8.646 7.886 0.760 RESID 203 (F): N 116.782 116.782 116.390 0.392 RESID 203 (F): C 174.063 174.063 173.974 0.089 RESID 203 (F): CA 56.451 56.451 55.034 1.417 RESID 203 (F): CB 45.699 45.699 42.112 3.587 RESID 203 (F): H 8.482 8.482 7.856 0.626 RESID 204 (G): N 105.936 105.936 105.057 0.879 RESID 204 (G): C 171.097 171.097 171.886 -0.789 RESID 204 (G): CA 47.474 47.474 45.189 2.285 RESID 204 (G): H 9.003 9.003 8.166 0.837 RESID 205 (Y): N 121.196 121.196 118.972 2.224 RESID 205 (Y): C 172.994 172.994 173.383 -0.389 RESID 205 (Y): CA 57.686 57.686 56.928 0.757 RESID 205 (Y): CB 45.190 45.190 43.380 1.810 RESID 205 (Y): H 9.413 9.413 8.307 1.106 RESID 206 (K): N 126.788 126.788 123.763 3.025 RESID 206 (K): C 174.161 174.161 174.819 -0.658 RESID 206 (K): CA 55.430 55.430 54.644 0.786 RESID 206 (K): CB 35.425 35.425 34.219 1.206 RESID 206 (K): H 8.364 8.364 7.575 0.789 RESID 207 (F): N 126.168 126.168 126.343 -0.175 RESID 207 (F): C 175.094 175.094 175.215 -0.121 RESID 207 (F): CA 58.690 58.690 58.133 0.557 RESID 207 (F): CB 41.663 41.663 40.039 1.624 RESID 207 (F): H 9.308 9.308 8.036 1.272 RESID 208 (L): N 123.199 123.199 125.783 -2.584 RESID 208 (L): C 176.580 176.580 175.662 0.918 RESID 208 (L): CA 55.471 55.471 53.371 2.100 RESID 208 (L): CB 44.713 44.713 44.354 0.359 RESID 208 (L): H 8.376 8.376 8.561 -0.185 RESID 209 (E): N 121.960 121.960 121.690 0.270 RESID 209 (E): C 176.226 176.226 175.565 0.661 RESID 209 (E): CA 57.732 57.732 56.178 1.554 RESID 209 (E): CB 31.453 31.453 30.218 1.235 RESID 209 (E): H 8.500 8.500 8.586 -0.086 N HA C CA CB H RESID 3 (K): 0.755 ----- -1.163 -0.230 -0.521 0.515 RESID 4 (A): -0.729 ----- 0.314 1.460 -0.644 0.394 RESID 5 (G): 1.473 ----- -0.222 0.224 ----- 0.329 RESID 6 (D): 0.975 ----- -0.044 0.764 -0.150 0.180 RESID 7 (F): 1.913 ----- -0.989 -0.194 2.376 -0.428 RESID 8 (I): 5.129 ----- -0.563 1.601 2.575 0.205 RESID 9 (I): -2.238 ----- -1.559 -0.403 4.362 0.487 RESID 10 (R): -2.387 ----- -0.413 -0.975 -0.493 0.993 RESID 11 (G): -0.043 ----- 0.289 1.736 ----- 0.391 RESID 12 (G): 3.323 ----- -0.504 2.053 ----- 1.329 RESID 13 (F): -0.937 ----- -1.098 -0.148 0.234 0.357 RESID 18 (P): ----- ----- -0.012 1.268 0.968 ----- RESID 19 (D): 0.647 ----- -1.266 -0.298 0.709 -0.139 RESID 20 (D): 4.062 ----- 0.576 -0.192 0.618 -0.048 RESID 21 (S): 3.522 ----- 1.534 2.740 -1.070 0.636 RESID 22 (S): 0.047 ----- 1.130 1.399 1.044 -0.105 RESID 23 (S): -3.060 ----- 1.751 1.770 -1.177 -0.229 RESID 24 (D): 1.917 ----- 0.164 2.004 -0.609 -0.277 RESID 25 (I): 4.992 ----- 0.760 0.776 0.590 -0.327 RESID 26 (K): 1.778 ----- 0.320 1.533 0.693 0.359 RESID 27 (L): -1.710 ----- 1.936 1.390 0.591 -0.402 RESID 28 (D): -1.394 ----- 0.737 0.731 0.529 -0.023 RESID 29 (G): 1.322 ----- 0.419 1.809 ----- -0.088 RESID 30 (A): -1.026 ----- 2.258 1.367 0.009 0.070 RESID 31 (K): -2.114 ----- 0.526 0.973 1.367 -0.287 RESID 32 (Q): 3.103 ----- 0.359 0.648 0.760 -0.110 RESID 33 (R): 1.045 ----- -0.111 0.496 0.991 0.106 RESID 36 (K): ----- ----- 1.762 1.043 -0.191 ----- RESID 37 (A): -0.094 ----- 1.212 2.402 -1.109 0.378 RESID 38 (T): -0.952 ----- 0.256 0.625 1.772 -0.202 RESID 39 (V): 0.183 ----- -0.045 1.236 1.525 -0.027 RESID 40 (D): 1.836 ----- -0.225 1.131 0.747 0.132 RESID 41 (S): -0.555 ----- 0.677 1.328 2.387 -0.355 RESID 42 (D): -3.135 ----- 1.665 0.223 0.615 -0.213 RESID 43 (T): ----- ----- 2.165 0.848 1.596 ----- RESID 44 (Q): 1.894 ----- 2.293 1.866 3.567 0.395 RESID 45 (L): 1.349 ----- -0.482 2.792 -1.250 -0.432 RESID 46 (G): 0.789 ----- -0.863 -0.126 ----- 0.496 RESID 47 (L): -1.225 ----- 0.335 0.570 1.765 0.621 RESID 48 (T): -2.157 ----- -0.790 -0.074 0.768 -0.295 RESID 49 (F): -3.416 ----- -0.283 -1.084 0.464 0.156 RESID 50 (T): -1.687 ----- -0.257 3.218 4.963 0.393 RESID 51 (Y): -0.604 ----- -1.517 0.397 4.271 0.758 RESID 52 (M): 3.964 ----- -0.683 -3.699 -3.751 -0.256 RESID 53 (F): -1.222 ----- -1.617 1.207 -2.104 0.004 RESID 54 (A): 3.144 ----- -3.016 -2.117 4.775 -0.053 RESID 55 (D): -1.175 ----- -1.779 2.082 0.875 -0.274 RESID 56 (K): -11.818 ----- -0.213 -0.457 3.019 -1.365 RESID 57 (W): -6.376 ----- -2.377 -2.382 3.007 -1.465 RESID 58 (G): 1.827 ----- 0.612 0.272 ----- 0.845 RESID 59 (V): -7.733 ----- -2.410 -1.062 2.942 0.942 RESID 60 (E): -1.459 ----- 0.079 -0.581 2.653 0.597 RESID 61 (L): 1.156 ----- -0.021 0.330 0.808 0.635 RESID 62 (V): 1.400 ----- -0.389 1.218 3.677 0.886 RESID 63 (A): 0.979 ----- -0.973 -1.087 1.353 0.535 RESID 64 (A): -4.456 ----- 0.804 -0.008 2.291 -0.471 RESID 65 (T): -7.789 ----- 4.746 1.682 -2.329 0.043 RESID 67 (F): -0.103 ----- ----- -1.188 ----- 0.318 RESID 74 (K): ----- ----- 1.857 0.063 2.156 ----- RESID 75 (G): -0.074 ----- 1.645 1.802 ----- 0.276 RESID 76 (L): -0.132 ----- -0.337 1.984 2.305 -0.562 RESID 79 (G): ----- ----- 3.136 1.599 ----- ----- RESID 80 (L): 7.918 ----- 0.417 -0.092 -0.422 1.150 RESID 81 (D): 1.870 ----- 3.402 2.755 -0.220 -0.525 RESID 91 (P): ----- ----- -0.326 -0.857 0.768 ----- RESID 92 (A): 2.129 ----- -0.884 1.258 1.397 0.733 RESID 93 (T): -2.737 ----- -2.362 -0.363 1.401 0.126 RESID 94 (L): 3.674 ----- 0.182 0.395 0.562 0.149 RESID 95 (L): 0.443 ----- 1.089 0.376 0.184 1.095 RESID 96 (L): -3.413 ----- -0.845 0.679 3.104 -0.293 RESID 97 (Q): -1.600 ----- -0.103 1.006 6.364 0.508 RESID 98 (Y): 7.223 ----- -1.207 0.768 3.496 0.595 RESID 99 (Y): 5.525 ----- 0.537 -1.486 2.615 0.111 RESID 100 (P): ----- ----- 1.602 0.558 0.784 ----- RESID 101 (M): -3.194 ----- 2.814 -1.183 -2.859 1.438 RESID 102 (G): 10.234 ----- 0.958 1.967 ----- 0.478 RESID 103 (G): -1.396 ----- 0.518 1.490 ----- 0.951 RESID 104 (T): -4.063 ----- 0.169 1.399 3.029 -0.296 RESID 105 (N): ----- ----- 0.147 0.108 -0.053 ----- RESID 106 (S): -1.911 ----- 1.938 1.128 1.583 0.065 RESID 107 (A): 4.753 ----- -0.845 2.303 0.592 0.544 RESID 108 (F): 1.322 ----- -1.081 0.695 1.510 0.533 RESID 109 (Q): 5.990 ----- -2.126 -0.858 0.292 0.584 RESID 110 (P): ----- ----- -0.597 -0.620 1.439 ----- RESID 111 (Y): -6.027 ----- -0.007 -0.573 -3.916 0.065 RESID 112 (G): -4.650 ----- 0.395 0.718 ----- 0.297 RESID 113 (G): 0.643 ----- -0.346 1.181 ----- 0.941 RESID 114 (L): 5.499 ----- 0.756 1.431 3.907 0.868 RESID 115 (G): 6.487 ----- -1.180 2.004 ----- 1.050 RESID 116 (V): -0.778 ----- -1.992 0.780 2.050 0.903 RESID 117 (N): 2.283 ----- -2.044 0.887 2.607 1.218 RESID 118 (Y): -0.573 ----- -0.077 -0.897 1.981 0.062 RESID 119 (T): 5.115 ----- -1.817 3.045 1.855 0.292 RESID 120 (T): 3.120 ----- -2.658 -2.019 1.798 -0.553 RESID 121 (F): ----- ----- 1.069 ----- 4.191 ----- RESID 122 (F): -4.361 ----- -3.010 -1.350 0.479 -0.121 RESID 123 (D): -4.336 ----- -0.265 2.134 -1.837 0.572 RESID 124 (E): ----- ----- 1.381 3.839 -1.339 ----- RESID 125 (D): 2.252 ----- -1.495 -1.605 2.793 0.315 RESID 126 (L): 7.736 ----- -1.534 0.183 2.921 0.814 RESID 127 (A): 4.190 ----- 3.327 1.045 0.276 0.121 RESID 129 (N): ----- ----- 0.936 ----- -2.797 ----- RESID 130 (R): -3.683 ----- 1.237 -2.854 -0.323 -1.446 RESID 131 (K): 2.587 ----- 2.466 1.924 0.943 -0.574 RESID 132 (A): 0.826 ----- 0.355 1.429 1.028 -0.387 RESID 133 (Q): -2.286 ----- -0.096 2.622 1.607 -0.418 RESID 134 (G): -3.393 ----- 0.698 0.247 ----- -0.250 RESID 135 (F): 0.096 ----- -0.198 2.916 1.480 0.306 RESID 136 (S): -5.744 ----- 0.236 0.904 1.957 -0.019 RESID 137 (S): -0.975 ----- -1.315 1.286 0.863 -0.173 RESID 138 (M): -0.606 ----- -3.166 -0.868 2.450 -0.699 RESID 141 (Q): ----- ----- -0.760 ----- 2.043 ----- RESID 142 (D): 9.048 ----- 0.544 1.755 -1.616 -0.391 RESID 143 (S): 0.273 ----- -0.024 -0.315 2.049 0.463 RESID 144 (W): 5.495 ----- 3.344 0.097 1.945 0.576 RESID 145 (G): 3.713 ----- -0.082 1.882 ----- 0.964 RESID 146 (L): 0.723 ----- -1.668 2.108 -0.329 0.419 RESID 147 (A): -5.918 ----- -0.475 0.980 2.640 -0.252 RESID 148 (G): -0.176 ----- -0.290 0.406 ----- 1.200 RESID 149 (E): -1.930 ----- -0.511 1.027 5.752 0.366 RESID 150 (L): 2.408 ----- -1.146 1.073 2.857 0.723 RESID 151 (G): 0.127 ----- -1.153 0.686 ----- -0.452 RESID 152 (F): -5.234 ----- -2.259 2.102 -0.861 -0.549 RESID 153 (D): -0.312 ----- 1.456 -0.549 1.479 -0.497 RESID 154 (Y): -2.075 ----- 0.490 0.881 4.182 1.569 RESID 155 (M): 5.600 ----- -0.481 -1.134 -4.136 0.361 RESID 156 (L): 2.241 ----- -0.357 0.918 0.992 0.495 RESID 157 (N): -0.380 ----- -2.028 -1.702 0.570 0.062 RESID 158 (E): -3.447 ----- -1.300 2.662 0.114 -0.047 RESID 159 (H): -3.778 ----- -0.289 1.257 1.280 0.140 RESID 160 (A): 3.836 ----- 1.142 0.634 1.482 0.812 RESID 161 (L): 0.664 ----- -0.081 0.560 1.357 0.342 RESID 162 (F): 3.033 ----- -2.965 0.083 1.952 0.671 RESID 163 (N): 3.869 ----- -2.081 -0.232 5.237 -0.411 RESID 164 (M): -5.398 ----- -0.838 2.041 1.501 -2.191 RESID 165 (A): -4.919 ----- -0.382 0.883 0.574 -0.651 RESID 166 (V): 3.932 ----- -2.726 -0.315 3.714 0.219 RESID 167 (W): -4.901 ----- -1.720 1.126 3.361 0.981 RESID 168 (Y): -5.213 ----- -0.694 -1.561 2.573 -0.794 RESID 169 (M): -0.157 ----- -3.207 0.280 1.193 -0.317 RESID 170 (D): 2.824 ----- -1.128 0.998 0.348 -0.228 RESID 171 (I): 13.708 ----- -0.105 0.815 0.139 -0.307 RESID 172 (D): 4.172 ----- -2.232 0.686 1.017 0.140 RESID 173 (T): 6.323 ----- -2.495 -1.088 0.859 0.721 RESID 176 (S): ----- ----- 0.091 0.683 0.864 ----- RESID 177 (I): -0.183 ----- -0.106 1.638 1.472 0.090 RESID 178 (N): 1.941 ----- 3.683 2.177 3.053 -0.917 RESID 182 (A): -6.597 ----- 0.821 2.332 0.704 -0.323 RESID 183 (L): -0.966 ----- 1.811 1.357 0.452 -0.264 RESID 184 (G): -5.278 ----- 0.238 1.450 ----- -0.378 RESID 185 (V): -0.414 ----- 0.047 1.929 2.592 -0.557 RESID 186 (N): 1.623 ----- 0.711 1.397 0.711 0.266 RESID 187 (K): 0.260 ----- 0.060 -0.303 3.169 -0.421 RESID 189 (K): ----- ----- 0.213 1.295 ----- ----- RESID 190 (V): 3.925 ----- 0.854 1.931 1.728 0.491 RESID 191 (D): -2.147 ----- -0.327 2.159 0.692 -0.218 RESID 192 (V): 0.181 ----- 0.663 0.173 2.108 0.296 RESID 193 (D): 2.142 ----- 0.713 1.567 -0.332 -0.026 RESID 198 (V): 8.951 ----- 0.723 0.224 1.583 0.260 RESID 199 (Y): -1.161 ----- -1.647 -1.926 -1.536 0.205 RESID 200 (M): 0.123 ----- ----- -5.361 ----- -0.418 RESID 201 (I): ----- ----- -1.281 0.617 2.371 ----- RESID 202 (G): 1.745 ----- -1.902 3.053 ----- 0.760 RESID 203 (F): 0.392 ----- 0.089 1.417 3.587 0.626 RESID 204 (G): 0.879 ----- -0.789 2.285 ----- 0.837 RESID 205 (Y): 2.224 ----- -0.389 0.757 1.810 1.106 RESID 206 (K): 3.025 ----- -0.658 0.786 1.206 0.789 RESID 207 (F): -0.175 ----- -0.121 0.557 1.624 1.272 RESID 208 (L): -2.584 ----- 0.918 2.100 0.359 -0.185 RESID 209 (E): 0.270 ----- 0.661 1.554 1.235 -0.086 DATA CS_STAT_INFO N RMS: 3.771 ppm Count: 154 Average Difference: -0.359 +/- 3.766 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.423 ppm Count: 169 Average Difference: 0.090 +/- 1.425 ppm DATA CS_STAT_INFO CA RMS: 1.516 ppm Count: 168 Average Difference: -0.674 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 2.169 ppm Count: 148 Average Difference: -1.231 +/- 1.792 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 154 Average Difference: -0.161 +/- 0.595 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 173.355 2.038 RESID 2 (H): CA 53.804 53.804 57.175 -3.371 RESID 2 (H): CB 30.780 30.780 29.456 1.324 RESID 3 (K): N 121.908 121.908 122.089 -0.181 RESID 3 (K): C 173.475 173.475 174.364 -0.889 RESID 3 (K): CA 55.027 55.027 55.503 -0.476 RESID 3 (K): CB 35.200 35.200 35.438 -0.238 RESID 3 (K): H 8.608 8.608 7.941 0.667 RESID 4 (A): N 120.771 120.771 123.800 -3.029 RESID 4 (A): C 178.118 178.118 177.935 0.183 RESID 4 (A): CA 53.439 53.439 52.980 0.459 RESID 4 (A): CB 18.049 18.049 17.561 0.488 RESID 4 (A): H 8.581 8.581 8.441 0.140 RESID 5 (G): N 112.807 112.807 113.550 -0.743 RESID 5 (G): C 173.788 173.788 173.642 0.146 RESID 5 (G): CA 44.820 44.820 44.312 0.508 RESID 5 (G): H 9.170 9.170 8.741 0.429 RESID 6 (D): N 121.504 121.504 120.908 0.596 RESID 6 (D): C 174.307 174.307 174.726 -0.419 RESID 6 (D): CA 55.818 55.818 55.796 0.022 RESID 6 (D): CB 41.575 41.575 41.629 -0.054 RESID 6 (D): H 7.619 7.619 7.328 0.291 RESID 7 (F): N 121.212 121.212 124.979 -3.767 RESID 7 (F): C 174.030 174.030 174.408 -0.378 RESID 7 (F): CA 56.601 56.601 58.744 -2.143 RESID 7 (F): CB 43.076 43.076 39.970 3.106 RESID 7 (F): H 8.285 8.285 8.673 -0.388 RESID 8 (I): N 128.185 128.185 127.202 0.983 RESID 8 (I): C 173.961 173.961 174.626 -0.665 RESID 8 (I): CA 61.723 61.723 60.395 1.328 RESID 8 (I): CB 43.669 43.669 40.656 3.013 RESID 8 (I): H 9.245 9.245 9.095 0.150 RESID 9 (I): N 125.624 125.624 127.872 -2.248 RESID 9 (I): C 173.731 173.731 175.133 -1.402 RESID 9 (I): CA 60.290 60.290 60.611 -0.321 RESID 9 (I): CB 42.091 42.091 39.307 2.784 RESID 9 (I): H 8.628 8.628 8.666 -0.038 RESID 10 (R): N 125.025 125.025 124.810 0.215 RESID 10 (R): C 175.074 175.074 175.329 -0.255 RESID 10 (R): CA 54.494 54.494 53.910 0.584 RESID 10 (R): CB 32.772 32.772 33.706 -0.934 RESID 10 (R): H 9.225 9.225 9.130 0.095 RESID 11 (G): N 106.141 106.141 106.595 -0.454 RESID 11 (G): C 171.959 171.959 172.505 -0.546 RESID 11 (G): CA 45.207 45.207 45.714 -0.507 RESID 11 (G): H 8.885 8.885 8.188 0.697 RESID 12 (G): N 107.818 107.818 108.309 -0.491 RESID 12 (G): C 171.465 171.465 171.912 -0.447 RESID 12 (G): CA 47.313 47.313 44.202 3.111 RESID 12 (G): H 8.433 8.433 7.683 0.750 RESID 13 (F): N 120.233 120.233 118.293 1.940 RESID 13 (F): C 174.056 174.056 175.704 -1.648 RESID 13 (F): CA 57.151 57.151 59.425 -2.274 RESID 13 (F): CB 41.625 41.625 39.988 1.637 RESID 13 (F): H 8.606 8.606 8.498 0.108 RESID 18 (P): C 176.552 176.552 175.792 0.760 RESID 18 (P): CA 64.091 64.091 63.297 0.794 RESID 18 (P): CB 33.649 33.649 32.292 1.357 RESID 19 (D): N 121.094 121.094 118.739 2.355 RESID 19 (D): C 176.047 176.047 175.386 0.661 RESID 19 (D): CA 55.274 55.274 54.368 0.906 RESID 19 (D): CB 42.043 42.043 41.126 0.917 RESID 19 (D): H 8.372 8.372 8.269 0.103 RESID 20 (D): N 123.179 123.179 119.562 3.617 RESID 20 (D): C 176.790 176.790 176.858 -0.068 RESID 20 (D): CA 55.095 55.095 54.481 0.614 RESID 20 (D): CB 41.834 41.834 41.313 0.521 RESID 20 (D): H 8.357 8.357 8.236 0.121 RESID 21 (S): N 117.319 117.319 116.402 0.917 RESID 21 (S): C 175.218 175.218 174.485 0.733 RESID 21 (S): CA 60.134 60.134 58.709 1.425 RESID 21 (S): CB 64.701 64.701 63.536 1.165 RESID 21 (S): H 8.398 8.398 7.996 0.402 RESID 22 (S): N 117.994 117.994 123.297 -5.303 RESID 22 (S): C 174.877 174.877 174.020 0.857 RESID 22 (S): CA 59.839 59.839 57.478 2.361 RESID 22 (S): CB 64.669 64.669 64.178 0.491 RESID 22 (S): H 8.314 8.314 8.286 0.028 RESID 23 (S): N 117.809 117.809 115.919 1.890 RESID 23 (S): C 174.298 174.298 172.440 1.858 RESID 23 (S): CA 59.629 59.629 57.850 1.778 RESID 23 (S): CB 64.802 64.802 64.837 -0.035 RESID 23 (S): H 8.143 8.143 8.007 0.136 RESID 24 (D): N 122.829 122.829 122.061 0.768 RESID 24 (D): C 176.250 176.250 175.932 0.318 RESID 24 (D): CA 55.493 55.493 53.944 1.549 RESID 24 (D): CB 41.841 41.841 41.433 0.408 RESID 24 (D): H 8.234 8.234 8.472 -0.238 RESID 25 (I): N 120.717 120.717 119.432 1.285 RESID 25 (I): C 176.204 176.204 174.777 1.427 RESID 25 (I): CA 62.556 62.556 61.803 0.753 RESID 25 (I): CB 39.668 39.668 39.073 0.595 RESID 25 (I): H 7.884 7.884 7.538 0.346 RESID 26 (K): N 124.527 124.527 119.087 5.440 RESID 26 (K): C 176.616 176.616 175.215 1.401 RESID 26 (K): CA 57.192 57.192 56.328 0.864 RESID 26 (K): CB 33.809 33.809 31.631 2.178 RESID 26 (K): H 8.164 8.164 7.962 0.202 RESID 27 (L): N 123.292 123.292 124.550 -1.258 RESID 27 (L): C 177.077 177.077 175.728 1.349 RESID 27 (L): CA 56.173 56.173 54.506 1.667 RESID 27 (L): CB 43.317 43.317 40.671 2.646 RESID 27 (L): H 8.100 8.100 8.570 -0.470 RESID 28 (D): N 121.059 121.059 122.570 -1.511 RESID 28 (D): C 176.929 176.929 176.615 0.314 RESID 28 (D): CA 55.348 55.348 53.364 1.984 RESID 28 (D): CB 42.075 42.075 43.028 -0.953 RESID 28 (D): H 8.209 8.209 8.246 -0.037 RESID 29 (G): N 110.032 110.032 109.450 0.582 RESID 29 (G): C 174.364 174.364 173.829 0.535 RESID 29 (G): CA 46.878 46.878 44.736 2.142 RESID 29 (G): H 8.274 8.274 8.556 -0.282 RESID 30 (A): N 124.102 124.102 124.284 -0.182 RESID 30 (A): C 178.005 178.005 175.968 2.037 RESID 30 (A): CA 53.824 53.824 51.613 2.211 RESID 30 (A): CB 20.127 20.127 20.602 -0.475 RESID 30 (A): H 8.085 8.085 7.654 0.431 RESID 31 (K): N 119.810 119.810 118.504 1.306 RESID 31 (K): C 176.650 176.650 175.538 1.112 RESID 31 (K): CA 57.472 57.472 56.682 0.790 RESID 31 (K): CB 33.948 33.948 33.358 0.590 RESID 31 (K): H 8.075 8.075 8.540 -0.465 RESID 32 (Q): N 121.045 121.045 120.540 0.505 RESID 32 (Q): C 175.862 175.862 176.898 -1.036 RESID 32 (Q): CA 56.939 56.939 55.798 1.141 RESID 32 (Q): CB 30.194 30.194 29.846 0.347 RESID 32 (Q): H 8.182 8.182 8.237 -0.055 RESID 33 (R): N 122.683 122.683 122.164 0.519 RESID 33 (R): C 176.492 176.492 175.570 0.922 RESID 33 (R): CA 57.082 57.082 56.795 0.286 RESID 33 (R): CB 31.952 31.952 29.476 2.476 RESID 33 (R): H 8.288 8.288 8.917 -0.629 RESID 36 (K): C 176.028 176.028 175.302 0.726 RESID 36 (K): CA 57.223 57.223 56.285 0.938 RESID 36 (K): CB 34.262 34.262 31.641 2.621 RESID 37 (A): N 125.793 125.793 122.804 2.989 RESID 37 (A): C 177.567 177.567 176.160 1.407 RESID 37 (A): CA 53.568 53.568 52.412 1.156 RESID 37 (A): CB 20.408 20.408 18.799 1.609 RESID 37 (A): H 8.329 8.329 7.499 0.830 RESID 38 (T): N 113.398 113.398 116.382 -2.984 RESID 38 (T): C 174.556 174.556 174.474 0.082 RESID 38 (T): CA 62.551 62.551 62.336 0.215 RESID 38 (T): CB 71.054 71.054 69.574 1.480 RESID 38 (T): H 8.007 8.007 8.270 -0.263 RESID 39 (V): N 120.865 120.865 123.268 -2.403 RESID 39 (V): C 175.523 175.523 175.038 0.485 RESID 39 (V): CA 63.100 63.100 62.434 0.666 RESID 39 (V): CB 34.044 34.044 33.339 0.705 RESID 39 (V): H 8.043 8.043 8.413 -0.370 RESID 40 (D): N 124.053 124.053 123.121 0.932 RESID 40 (D): C 176.132 176.132 175.517 0.615 RESID 40 (D): CA 55.281 55.281 55.473 -0.192 RESID 40 (D): CB 42.219 42.219 40.713 1.506 RESID 40 (D): H 8.333 8.333 8.304 0.029 RESID 41 (S): N 115.655 115.655 120.265 -4.610 RESID 41 (S): C 174.147 174.147 172.496 1.651 RESID 41 (S): CA 59.367 59.367 58.567 0.800 RESID 41 (S): CB 65.027 65.027 64.819 0.208 RESID 41 (S): H 8.142 8.142 8.439 -0.297 RESID 42 (D): N 123.005 123.005 122.389 0.616 RESID 42 (D): C 176.578 176.578 176.018 0.560 RESID 42 (D): CA 55.439 55.439 54.194 1.245 RESID 42 (D): CB 42.404 42.404 43.235 -0.831 RESID 42 (D): H 8.433 8.433 8.158 0.275 RESID 43 (T): C 176.244 176.244 174.947 1.297 RESID 43 (T): CA 62.772 62.772 62.268 0.504 RESID 43 (T): CB 71.018 71.018 70.027 0.991 RESID 44 (Q): N 123.824 123.824 120.836 2.988 RESID 44 (Q): C 177.061 177.061 173.758 3.303 RESID 44 (Q): CA 57.279 57.279 55.090 2.189 RESID 44 (Q): CB 33.662 33.662 31.165 2.497 RESID 44 (Q): H 8.270 8.270 8.413 -0.143 RESID 45 (L): N 122.159 122.159 122.223 -0.064 RESID 45 (L): C 176.419 176.419 175.756 0.663 RESID 45 (L): CA 56.118 56.118 53.674 2.444 RESID 45 (L): CB 42.621 42.621 45.318 -2.697 RESID 45 (L): H 7.940 7.940 8.637 -0.697 RESID 46 (G): N 107.861 107.861 107.866 -0.005 RESID 46 (G): C 171.538 171.538 171.997 -0.459 RESID 46 (G): CA 44.775 44.775 43.892 0.883 RESID 46 (G): H 8.566 8.566 7.992 0.574 RESID 47 (L): N 122.959 122.959 123.407 -0.448 RESID 47 (L): C 175.422 175.422 175.425 -0.003 RESID 47 (L): CA 54.331 54.331 54.112 0.219 RESID 47 (L): CB 48.343 48.343 46.694 1.649 RESID 47 (L): H 8.457 8.457 8.603 -0.146 RESID 48 (T): N 112.144 112.144 113.541 -1.397 RESID 48 (T): C 172.347 172.347 173.563 -1.216 RESID 48 (T): CA 59.573 59.573 60.468 -0.895 RESID 48 (T): CB 72.843 72.843 71.627 1.216 RESID 48 (T): H 8.814 8.814 8.938 -0.124 RESID 49 (F): N 118.787 118.787 122.703 -3.916 RESID 49 (F): C 174.623 174.623 175.283 -0.660 RESID 49 (F): CA 55.737 55.737 56.952 -1.215 RESID 49 (F): CB 42.986 42.986 40.990 1.996 RESID 49 (F): H 8.455 8.455 8.667 -0.212 RESID 50 (T): N 121.279 121.279 121.414 -0.135 RESID 50 (T): C 173.272 173.272 172.953 0.319 RESID 50 (T): CA 63.315 63.315 61.268 2.047 RESID 50 (T): CB 74.327 74.327 70.596 3.731 RESID 50 (T): H 9.372 9.372 9.233 0.139 RESID 51 (Y): N 126.005 126.005 128.653 -2.648 RESID 51 (Y): C 174.837 174.837 174.827 0.010 RESID 51 (Y): CA 56.860 56.860 56.117 0.743 RESID 51 (Y): CB 42.447 42.447 39.766 2.681 RESID 51 (Y): H 9.157 9.157 8.756 0.401 RESID 52 (M): N 127.601 127.601 126.192 1.409 RESID 52 (M): C 174.466 174.466 174.474 -0.008 RESID 52 (M): CA 53.171 53.171 56.896 -3.725 RESID 52 (M): CB 29.467 29.467 33.413 -3.946 RESID 52 (M): H 7.998 7.998 8.167 -0.169 RESID 53 (F): N 123.918 123.918 125.658 -1.740 RESID 53 (F): C 173.685 173.685 173.828 -0.143 RESID 53 (F): CA 57.614 57.614 55.683 1.931 RESID 53 (F): CB 40.111 40.111 43.751 -3.640 RESID 53 (F): H 7.762 7.762 9.408 -1.646 RESID 54 (A): N 125.892 125.892 123.905 1.987 RESID 54 (A): C 174.976 174.976 177.646 -2.670 RESID 54 (A): CA 51.443 51.443 53.361 -1.918 RESID 54 (A): CB 23.534 23.534 18.789 4.745 RESID 54 (A): H 8.396 8.396 7.630 0.766 RESID 55 (D): N 118.951 118.951 117.476 1.475 RESID 55 (D): C 174.777 174.777 175.862 -1.085 RESID 55 (D): CA 59.139 59.139 56.831 2.308 RESID 55 (D): CB 40.948 40.948 40.197 0.751 RESID 55 (D): H 8.632 8.632 8.774 -0.142 RESID 56 (K): N 106.363 106.363 115.314 -8.951 RESID 56 (K): C 174.930 174.930 173.877 1.053 RESID 56 (K): CA 55.870 55.870 55.649 0.221 RESID 56 (K): CB 35.437 35.437 30.663 4.774 RESID 56 (K): H 7.300 7.300 8.293 -0.993 RESID 57 (W): N 115.784 115.784 120.808 -5.024 RESID 57 (W): C 173.960 173.960 175.696 -1.736 RESID 57 (W): CA 55.957 55.957 56.462 -0.505 RESID 57 (W): CB 35.176 35.176 33.210 1.966 RESID 57 (W): H 6.612 6.612 7.784 -1.172 RESID 58 (G): N 107.657 107.657 104.080 3.577 RESID 58 (G): C 172.720 172.720 172.621 0.099 RESID 58 (G): CA 45.784 45.784 45.524 0.260 RESID 58 (G): H 9.271 9.271 8.327 0.944 RESID 59 (V): N 118.434 118.434 119.659 -1.225 RESID 59 (V): C 172.973 172.973 174.637 -1.664 RESID 59 (V): CA 60.638 60.638 60.647 -0.009 RESID 59 (V): CB 36.036 36.036 34.114 1.922 RESID 59 (V): H 9.080 9.080 8.278 0.802 RESID 60 (E): N 127.915 127.915 124.743 3.172 RESID 60 (E): C 174.464 174.464 174.298 0.166 RESID 60 (E): CA 53.751 53.751 54.798 -1.047 RESID 60 (E): CB 36.042 36.042 33.531 2.511 RESID 60 (E): H 9.431 9.431 8.830 0.601 RESID 61 (L): N 127.764 127.764 127.455 0.309 RESID 61 (L): C 174.746 174.746 174.527 0.219 RESID 61 (L): CA 53.991 53.991 53.642 0.349 RESID 61 (L): CB 46.880 46.880 45.948 0.932 RESID 61 (L): H 8.730 8.730 8.513 0.217 RESID 62 (V): N 126.465 126.465 123.670 2.795 RESID 62 (V): C 174.453 174.453 174.267 0.186 RESID 62 (V): CA 62.285 62.285 60.273 2.012 RESID 62 (V): CB 35.086 35.086 33.783 1.303 RESID 62 (V): H 9.068 9.068 8.371 0.697 RESID 63 (A): N 130.444 130.444 127.820 2.624 RESID 63 (A): C 174.030 174.030 175.168 -1.138 RESID 63 (A): CA 51.250 51.250 51.537 -0.287 RESID 63 (A): CB 23.503 23.503 22.370 1.133 RESID 63 (A): H 9.124 9.124 8.483 0.641 RESID 64 (A): N 121.285 121.285 123.152 -1.867 RESID 64 (A): C 176.843 176.843 177.719 -0.876 RESID 64 (A): CA 52.170 52.170 51.156 1.014 RESID 64 (A): CB 23.172 23.172 19.930 3.242 RESID 64 (A): H 7.995 7.995 8.501 -0.506 RESID 65 (T): N 109.734 109.734 114.399 -4.665 RESID 65 (T): C 176.739 176.739 173.664 3.075 RESID 65 (T): CA 61.660 61.660 59.660 2.000 RESID 65 (T): CB 68.341 68.341 69.322 -0.981 RESID 65 (T): H 8.108 8.108 8.119 -0.011 RESID 67 (F): N 123.676 123.676 125.091 -1.415 RESID 67 (F): CA 56.849 56.849 57.741 -0.892 RESID 67 (F): H 8.382 8.382 8.341 0.041 RESID 74 (K): C 177.704 177.704 176.850 0.854 RESID 74 (K): CA 56.028 56.028 56.989 -0.961 RESID 74 (K): CB 34.062 34.062 34.087 -0.025 RESID 75 (G): N 108.841 108.841 108.817 0.024 RESID 75 (G): C 174.405 174.405 172.579 1.826 RESID 75 (G): CA 46.712 46.712 44.491 2.221 RESID 75 (G): H 8.069 8.069 8.240 -0.171 RESID 76 (L): N 120.093 120.093 119.417 0.676 RESID 76 (L): C 176.997 176.997 176.676 0.321 RESID 76 (L): CA 56.180 56.180 53.852 2.328 RESID 76 (L): CB 45.997 45.997 44.329 1.668 RESID 76 (L): H 7.623 7.623 9.353 -1.730 RESID 79 (G): C 175.675 175.675 174.319 1.356 RESID 79 (G): CA 47.099 47.099 45.050 2.049 RESID 80 (L): N 130.062 130.062 119.900 10.162 RESID 80 (L): C 176.062 176.062 176.463 -0.401 RESID 80 (L): CA 55.404 55.404 57.210 -1.806 RESID 80 (L): CB 43.006 43.006 41.920 1.086 RESID 80 (L): H 9.441 9.441 8.157 1.284 RESID 81 (D): N 124.816 124.816 119.905 4.911 RESID 81 (D): C 178.992 178.992 175.322 3.670 RESID 81 (D): CA 55.769 55.769 53.724 2.045 RESID 81 (D): CB 41.947 41.947 42.944 -0.997 RESID 81 (D): H 7.854 7.854 8.126 -0.272 RESID 91 (P): C 175.297 175.297 175.824 -0.527 RESID 91 (P): CA 61.833 61.833 62.385 -0.552 RESID 91 (P): CB 33.531 33.531 32.041 1.490 RESID 92 (A): N 123.521 123.521 125.405 -1.884 RESID 92 (A): C 175.643 175.643 175.002 0.641 RESID 92 (A): CA 52.675 52.675 51.626 1.049 RESID 92 (A): CB 22.725 22.725 22.387 0.338 RESID 92 (A): H 8.829 8.829 7.572 1.257 RESID 93 (T): N 117.599 117.599 117.780 -0.181 RESID 93 (T): C 171.440 171.440 173.362 -1.922 RESID 93 (T): CA 62.066 62.066 61.811 0.255 RESID 93 (T): CB 72.352 72.352 71.075 1.277 RESID 93 (T): H 8.237 8.237 8.005 0.232 RESID 94 (L): N 129.530 129.530 127.676 1.854 RESID 94 (L): C 174.995 174.995 174.626 0.369 RESID 94 (L): CA 54.194 54.194 54.519 -0.325 RESID 94 (L): CB 47.165 47.165 44.933 2.232 RESID 94 (L): H 8.732 8.732 8.145 0.587 RESID 95 (L): N 124.181 124.181 121.503 2.678 RESID 95 (L): C 175.270 175.270 174.726 0.544 RESID 95 (L): CA 55.533 55.533 54.073 1.460 RESID 95 (L): CB 46.672 46.672 45.981 0.691 RESID 95 (L): H 9.485 9.485 9.070 0.415 RESID 96 (L): N 123.444 123.444 120.497 2.947 RESID 96 (L): C 174.997 174.997 176.150 -1.153 RESID 96 (L): CA 55.313 55.313 53.483 1.830 RESID 96 (L): CB 45.148 45.148 43.437 1.712 RESID 96 (L): H 8.836 8.836 8.396 0.440 RESID 97 (Q): N 121.545 121.545 119.238 2.307 RESID 97 (Q): C 174.324 174.324 175.155 -0.831 RESID 97 (Q): CA 55.388 55.388 54.437 0.951 RESID 97 (Q): CB 37.524 37.524 31.637 5.887 RESID 97 (Q): H 9.566 9.566 9.018 0.547 RESID 98 (Y): N 122.246 122.246 124.278 -2.032 RESID 98 (Y): C 173.409 173.409 173.285 0.124 RESID 98 (Y): CA 55.655 55.655 56.743 -1.088 RESID 98 (Y): CB 43.208 43.208 42.220 0.988 RESID 98 (Y): H 9.053 9.053 9.029 0.024 RESID 99 (Y): N 126.872 126.872 122.947 3.925 RESID 99 (Y): C 175.310 175.310 173.775 1.535 RESID 99 (Y): CA 54.756 54.756 53.608 1.148 RESID 99 (Y): CB 39.635 39.635 38.065 1.570 RESID 99 (Y): H 8.344 8.344 7.506 0.838 RESID 100 (P): C 178.304 178.304 176.848 1.456 RESID 100 (P): CA 65.410 65.410 64.243 1.167 RESID 100 (P): CB 33.107 33.107 32.079 1.028 RESID 101 (M): N 114.703 114.703 118.394 -3.691 RESID 101 (M): C 178.218 178.218 175.390 2.828 RESID 101 (M): CA 54.147 54.147 54.744 -0.597 RESID 101 (M): CB 30.956 30.956 32.548 -1.592 RESID 101 (M): H 9.432 9.432 8.031 1.401 RESID 102 (G): N 117.671 117.671 107.073 10.598 RESID 102 (G): C 175.611 175.611 173.802 1.809 RESID 102 (G): CA 47.452 47.452 44.902 2.550 RESID 102 (G): H 8.671 8.671 7.355 1.316 RESID 103 (G): N 111.298 111.298 110.674 0.624 RESID 103 (G): C 174.054 174.054 173.533 0.521 RESID 103 (G): CA 46.820 46.820 45.167 1.653 RESID 103 (G): H 9.436 9.436 8.614 0.822 RESID 104 (T): N 109.330 109.330 114.589 -5.259 RESID 104 (T): C 174.248 174.248 174.245 0.003 RESID 104 (T): CA 61.454 61.454 60.529 0.925 RESID 104 (T): CB 72.711 72.711 69.772 2.939 RESID 104 (T): H 7.321 7.321 7.514 -0.193 RESID 105 (N): C 175.032 175.032 174.749 0.283 RESID 105 (N): CA 53.413 53.413 53.281 0.132 RESID 105 (N): CB 38.843 38.843 38.460 0.383 RESID 106 (S): N 113.116 113.116 116.554 -3.438 RESID 106 (S): C 175.961 175.961 175.226 0.735 RESID 106 (S): CA 59.289 59.289 57.726 1.563 RESID 106 (S): CB 65.208 65.208 63.984 1.224 RESID 106 (S): H 7.487 7.487 7.556 -0.069 RESID 107 (A): N 132.317 132.317 127.888 4.429 RESID 107 (A): C 176.554 176.554 177.503 -0.949 RESID 107 (A): CA 54.999 54.999 53.630 1.369 RESID 107 (A): CB 19.530 19.530 18.953 0.577 RESID 107 (A): H 8.891 8.891 8.396 0.495 RESID 108 (F): N 116.265 116.265 116.146 0.119 RESID 108 (F): C 174.254 174.254 174.560 -0.306 RESID 108 (F): CA 56.664 56.664 56.794 -0.130 RESID 108 (F): CB 41.235 41.235 40.521 0.714 RESID 108 (F): H 7.592 7.592 7.429 0.163 RESID 109 (Q): N 128.401 128.401 121.201 7.200 RESID 109 (Q): C 172.298 172.298 173.873 -1.575 RESID 109 (Q): CA 52.937 52.937 52.499 0.438 RESID 109 (Q): CB 29.980 29.980 31.013 -1.033 RESID 109 (Q): H 9.095 9.095 8.781 0.314 RESID 110 (P): C 175.005 175.005 175.711 -0.706 RESID 110 (P): CA 62.224 62.224 62.522 -0.298 RESID 110 (P): CB 34.129 34.129 32.538 1.591 RESID 111 (Y): N 115.731 115.731 118.520 -2.789 RESID 111 (Y): C 173.783 173.783 174.991 -1.208 RESID 111 (Y): CA 57.072 57.072 57.756 -0.684 RESID 111 (Y): CB 39.435 39.435 42.990 -3.555 RESID 111 (Y): H 8.510 8.510 8.464 0.046 RESID 112 (G): N 103.737 103.737 109.200 -5.463 RESID 112 (G): C 172.014 172.014 172.480 -0.466 RESID 112 (G): CA 44.644 44.644 43.526 1.118 RESID 112 (G): H 8.149 8.149 8.884 -0.735 RESID 113 (G): N 108.372 108.372 109.213 -0.841 RESID 113 (G): C 171.486 171.486 172.626 -1.140 RESID 113 (G): CA 46.840 46.840 43.797 3.043 RESID 113 (G): H 9.028 9.028 8.527 0.501 RESID 114 (L): N 120.469 120.469 121.726 -1.257 RESID 114 (L): C 175.878 175.878 174.878 1.000 RESID 114 (L): CA 54.611 54.611 55.010 -0.398 RESID 114 (L): CB 48.977 48.977 45.747 3.230 RESID 114 (L): H 8.741 8.741 7.969 0.772 RESID 115 (G): N 111.145 111.145 111.478 -0.333 RESID 115 (G): C 171.336 171.336 171.976 -0.640 RESID 115 (G): CA 47.855 47.855 45.367 2.488 RESID 115 (G): H 8.952 8.952 8.894 0.058 RESID 116 (V): N 118.641 118.641 114.320 4.321 RESID 116 (V): C 172.617 172.617 173.867 -1.250 RESID 116 (V): CA 60.716 60.716 58.851 1.865 RESID 116 (V): CB 37.372 37.372 34.757 2.615 RESID 116 (V): H 8.844 8.844 8.023 0.821 RESID 117 (N): N 123.839 123.839 120.029 3.810 RESID 117 (N): C 171.105 171.105 173.662 -2.557 RESID 117 (N): CA 52.942 52.942 52.368 0.574 RESID 117 (N): CB 44.578 44.578 42.795 1.783 RESID 117 (N): H 9.647 9.647 8.401 1.246 RESID 118 (Y): N 125.160 125.160 121.393 3.767 RESID 118 (Y): C 174.349 174.349 174.083 0.266 RESID 118 (Y): CA 56.557 56.557 55.484 1.073 RESID 118 (Y): CB 42.564 42.564 39.642 2.922 RESID 118 (Y): H 8.989 8.989 7.686 1.303 RESID 119 (T): N 124.319 124.319 115.607 8.712 RESID 119 (T): C 171.231 171.231 173.907 -2.676 RESID 119 (T): CA 62.951 62.951 61.252 1.699 RESID 119 (T): CB 72.427 72.427 70.972 1.455 RESID 119 (T): H 8.806 8.806 8.487 0.319 RESID 120 (T): N 119.978 119.978 121.142 -1.164 RESID 120 (T): C 171.174 171.174 174.140 -2.966 RESID 120 (T): CA 59.197 59.197 61.787 -2.590 RESID 120 (T): CB 72.088 72.088 69.470 2.618 RESID 120 (T): H 7.559 7.559 8.641 -1.082 RESID 121 (F): C 175.289 175.289 174.246 1.043 RESID 121 (F): CB 44.369 44.369 41.068 3.301 RESID 122 (F): N 117.578 117.578 126.360 -8.782 RESID 122 (F): C 172.555 172.555 173.524 -0.969 RESID 122 (F): CA 56.884 56.884 57.905 -1.021 RESID 122 (F): CB 40.231 40.231 40.904 -0.673 RESID 122 (F): H 8.541 8.541 7.943 0.598 RESID 123 (D): N 116.448 116.448 125.418 -8.970 RESID 123 (D): C 175.240 175.240 174.254 0.986 RESID 123 (D): CA 55.834 55.834 53.995 1.839 RESID 123 (D): CB 39.844 39.844 42.236 -2.392 RESID 123 (D): H 8.940 8.940 7.817 1.123 RESID 124 (E): C 177.545 177.545 176.213 1.332 RESID 124 (E): CA 59.890 59.890 56.222 3.668 RESID 124 (E): CB 29.458 29.458 31.132 -1.674 RESID 125 (D): N 126.424 126.424 123.604 2.820 RESID 125 (D): C 176.191 176.191 175.155 1.036 RESID 125 (D): CA 54.011 54.011 53.950 0.061 RESID 125 (D): CB 43.549 43.549 40.614 2.935 RESID 125 (D): H 9.100 9.100 8.527 0.573 RESID 126 (L): N 127.990 127.990 120.427 7.563 RESID 126 (L): C 175.808 175.808 175.305 0.503 RESID 126 (L): CA 56.268 56.268 54.804 1.464 RESID 126 (L): CB 44.856 44.856 41.741 3.115 RESID 126 (L): H 8.570 8.570 7.520 1.050 RESID 127 (A): N 124.126 124.126 124.901 -0.775 RESID 127 (A): C 179.833 179.833 177.081 2.752 RESID 127 (A): CA 52.721 52.721 51.908 0.813 RESID 127 (A): CB 20.059 20.059 19.986 0.073 RESID 127 (A): H 7.885 7.885 8.044 -0.159 RESID 129 (N): C 176.927 176.927 176.119 0.808 RESID 129 (N): CB 37.473 37.473 39.140 -1.667 RESID 130 (R): N 117.748 117.748 120.604 -2.856 RESID 130 (R): C 179.430 179.430 177.734 1.696 RESID 130 (R): CA 56.843 56.843 59.468 -2.625 RESID 130 (R): CB 30.326 30.326 30.328 -0.002 RESID 130 (R): H 7.435 7.435 8.448 -1.013 RESID 131 (K): N 122.261 122.261 118.939 3.322 RESID 131 (K): C 180.937 180.937 178.613 2.324 RESID 131 (K): CA 60.461 60.461 58.526 1.935 RESID 131 (K): CB 32.911 32.911 31.919 0.992 RESID 131 (K): H 7.945 7.945 8.412 -0.467 RESID 132 (A): N 122.083 122.083 120.255 1.828 RESID 132 (A): C 178.748 178.748 179.625 -0.877 RESID 132 (A): CA 55.369 55.369 54.545 0.824 RESID 132 (A): CB 19.129 19.129 18.230 0.899 RESID 132 (A): H 7.770 7.770 7.934 -0.164 RESID 133 (Q): N 116.102 116.102 117.405 -1.303 RESID 133 (Q): C 175.525 175.525 177.368 -1.843 RESID 133 (Q): CA 57.098 57.098 57.290 -0.192 RESID 133 (Q): CB 30.355 30.355 29.171 1.184 RESID 133 (Q): H 7.302 7.302 7.737 -0.435 RESID 134 (G): N 104.444 104.444 107.362 -2.918 RESID 134 (G): C 174.460 174.460 174.531 -0.071 RESID 134 (G): CA 45.882 45.882 45.507 0.375 RESID 134 (G): H 7.596 7.596 7.803 -0.207 RESID 135 (F): N 119.775 119.775 119.666 0.109 RESID 135 (F): C 174.922 174.922 174.573 0.349 RESID 135 (F): CA 58.894 58.894 57.091 1.803 RESID 135 (F): CB 40.291 40.291 39.596 0.695 RESID 135 (F): H 7.737 7.737 8.064 -0.327 RESID 136 (S): N 115.673 115.673 120.056 -4.383 RESID 136 (S): C 174.415 174.415 173.702 0.713 RESID 136 (S): CA 59.679 59.679 58.651 1.028 RESID 136 (S): CB 66.246 66.246 63.986 2.260 RESID 136 (S): H 8.862 8.862 8.475 0.387 RESID 137 (S): N 114.341 114.341 114.816 -0.475 RESID 137 (S): C 172.164 172.164 172.805 -0.641 RESID 137 (S): CA 58.955 58.955 57.595 1.360 RESID 137 (S): CB 65.592 65.592 64.863 0.729 RESID 137 (S): H 7.912 7.912 7.375 0.537 RESID 138 (M): N 120.555 120.555 119.597 0.958 RESID 138 (M): C 173.189 173.189 174.886 -1.697 RESID 138 (M): CA 55.879 55.879 55.145 0.734 RESID 138 (M): CB 36.962 36.962 33.469 3.493 RESID 138 (M): H 8.461 8.461 8.374 0.087 RESID 141 (Q): C 176.182 176.182 175.732 0.450 RESID 141 (Q): CB 31.435 31.435 29.455 1.980 RESID 142 (D): N 124.414 124.414 123.452 0.962 RESID 142 (D): C 175.702 175.702 174.909 0.793 RESID 142 (D): CA 56.307 56.307 54.496 1.811 RESID 142 (D): CB 41.738 41.738 41.910 -0.173 RESID 142 (D): H 8.728 8.728 8.727 0.001 RESID 143 (S): N 114.920 114.920 118.298 -3.378 RESID 143 (S): C 172.289 172.289 173.024 -0.735 RESID 143 (S): CA 57.652 57.652 57.849 -0.197 RESID 143 (S): CB 66.215 66.215 64.373 1.842 RESID 143 (S): H 8.703 8.703 8.200 0.503 RESID 144 (W): N 126.444 126.444 124.279 2.165 RESID 144 (W): C 177.307 177.307 175.443 1.864 RESID 144 (W): CA 56.875 56.875 55.124 1.751 RESID 144 (W): CB 33.364 33.364 30.569 2.795 RESID 144 (W): H 8.101 8.101 7.718 0.383 RESID 145 (G): N 108.757 108.757 109.135 -0.378 RESID 145 (G): C 171.985 171.985 172.703 -0.718 RESID 145 (G): CA 46.548 46.548 43.677 2.871 RESID 145 (G): H 8.889 8.889 8.694 0.195 RESID 146 (L): N 121.579 121.579 120.858 0.721 RESID 146 (L): C 174.909 174.909 176.309 -1.400 RESID 146 (L): CA 56.175 56.175 55.537 0.638 RESID 146 (L): CB 45.163 45.163 43.317 1.846 RESID 146 (L): H 9.035 9.035 8.432 0.603 RESID 147 (A): N 121.342 121.342 127.290 -5.948 RESID 147 (A): C 175.588 175.588 176.001 -0.413 RESID 147 (A): CA 50.934 50.934 50.172 0.762 RESID 147 (A): CB 25.105 25.105 23.086 2.019 RESID 147 (A): H 8.123 8.123 9.040 -0.917 RESID 148 (G): N 106.598 106.598 107.730 -1.132 RESID 148 (G): C 171.829 171.829 171.170 0.659 RESID 148 (G): CA 44.748 44.748 45.616 -0.868 RESID 148 (G): H 9.216 9.216 7.965 1.251 RESID 149 (E): N 122.775 122.775 119.384 3.391 RESID 149 (E): C 174.078 174.078 174.020 0.058 RESID 149 (E): CA 55.802 55.802 54.648 1.154 RESID 149 (E): CB 38.415 38.415 32.701 5.714 RESID 149 (E): H 8.493 8.493 7.804 0.689 RESID 150 (L): N 126.310 126.310 125.336 0.974 RESID 150 (L): C 174.309 174.309 174.957 -0.648 RESID 150 (L): CA 54.942 54.942 53.964 0.978 RESID 150 (L): CB 48.491 48.491 45.374 3.117 RESID 150 (L): H 8.580 8.580 7.943 0.637 RESID 151 (G): N 109.909 109.909 113.014 -3.105 RESID 151 (G): C 170.538 170.538 172.057 -1.519 RESID 151 (G): CA 46.620 46.620 46.017 0.603 RESID 151 (G): H 8.115 8.115 8.348 -0.233 RESID 152 (F): N 111.012 111.012 114.955 -3.943 RESID 152 (F): C 171.455 171.455 173.125 -1.670 RESID 152 (F): CA 58.712 58.712 56.154 2.558 RESID 152 (F): CB 42.495 42.495 42.289 0.206 RESID 152 (F): H 8.365 8.365 8.843 -0.478 RESID 153 (D): N 119.057 119.057 121.636 -2.579 RESID 153 (D): C 176.522 176.522 175.056 1.466 RESID 153 (D): CA 53.466 53.466 53.498 -0.032 RESID 153 (D): CB 45.097 45.097 43.810 1.287 RESID 153 (D): H 8.014 8.014 8.989 -0.975 RESID 154 (Y): N 123.640 123.640 126.603 -2.963 RESID 154 (Y): C 175.593 175.593 175.244 0.349 RESID 154 (Y): CA 57.888 57.888 56.986 0.902 RESID 154 (Y): CB 42.822 42.822 38.950 3.872 RESID 154 (Y): H 9.744 9.744 7.943 1.801 RESID 155 (M): N 126.409 126.409 120.715 5.694 RESID 155 (M): C 174.938 174.938 175.210 -0.272 RESID 155 (M): CA 55.410 55.410 55.944 -0.534 RESID 155 (M): CB 29.170 29.170 33.102 -3.932 RESID 155 (M): H 8.659 8.659 7.928 0.731 RESID 156 (L): N 125.396 125.396 124.535 0.861 RESID 156 (L): C 177.567 177.567 177.769 -0.202 RESID 156 (L): CA 56.573 56.573 55.144 1.429 RESID 156 (L): CB 43.912 43.912 43.283 0.629 RESID 156 (L): H 9.232 9.232 8.236 0.996 RESID 157 (N): N 114.903 114.903 113.318 1.585 RESID 157 (N): C 173.568 173.568 175.401 -1.833 RESID 157 (N): CA 53.192 53.192 55.057 -1.865 RESID 157 (N): CB 37.911 37.911 37.832 0.079 RESID 157 (N): H 8.099 8.099 7.925 0.174 RESID 158 (E): N 114.724 114.724 117.615 -2.891 RESID 158 (E): C 176.032 176.032 177.531 -1.499 RESID 158 (E): CA 60.678 60.678 58.214 2.464 RESID 158 (E): CB 30.515 30.515 30.379 0.136 RESID 158 (E): H 8.625 8.625 8.554 0.071 RESID 159 (H): N 111.022 111.022 114.475 -3.453 RESID 159 (H): C 173.158 173.158 174.319 -1.161 RESID 159 (H): CA 57.436 57.436 56.178 1.258 RESID 159 (H): CB 33.392 33.392 31.833 1.559 RESID 159 (H): H 8.201 8.201 7.743 0.458 RESID 160 (A): N 122.967 122.967 120.747 2.220 RESID 160 (A): C 176.212 176.212 174.947 1.265 RESID 160 (A): CA 52.322 52.322 51.321 1.002 RESID 160 (A): CB 22.426 22.426 20.442 1.984 RESID 160 (A): H 8.389 8.389 6.889 1.500 RESID 161 (L): N 116.648 116.648 117.275 -0.627 RESID 161 (L): C 174.922 174.922 175.808 -0.886 RESID 161 (L): CA 54.885 54.885 53.535 1.350 RESID 161 (L): CB 46.495 46.495 44.913 1.582 RESID 161 (L): H 8.616 8.616 7.982 0.634 RESID 162 (F): N 121.938 121.938 119.603 2.335 RESID 162 (F): C 171.989 171.989 174.445 -2.456 RESID 162 (F): CA 57.018 57.018 57.407 -0.390 RESID 162 (F): CB 44.089 44.089 42.874 1.215 RESID 162 (F): H 9.221 9.221 8.583 0.638 RESID 163 (N): N 127.932 127.932 123.119 4.813 RESID 163 (N): C 171.357 171.357 173.552 -2.195 RESID 163 (N): CA 52.949 52.949 52.443 0.506 RESID 163 (N): CB 47.040 47.040 40.693 6.347 RESID 163 (N): H 7.735 7.735 8.470 -0.735 RESID 164 (M): N 120.121 120.121 124.855 -4.734 RESID 164 (M): C 172.837 172.837 173.505 -0.668 RESID 164 (M): CA 55.914 55.914 54.386 1.528 RESID 164 (M): CB 38.643 38.643 36.089 2.554 RESID 164 (M): H 7.092 7.092 8.917 -1.825 RESID 165 (A): N 120.745 120.745 124.044 -3.299 RESID 165 (A): C 174.047 174.047 174.369 -0.322 RESID 165 (A): CA 52.414 52.414 51.374 1.040 RESID 165 (A): CB 23.143 23.143 22.972 0.171 RESID 165 (A): H 8.370 8.370 9.081 -0.711 RESID 166 (V): N 118.385 118.385 119.291 -0.906 RESID 166 (V): C 172.556 172.556 175.022 -2.466 RESID 166 (V): CA 60.628 60.628 62.051 -1.423 RESID 166 (V): CB 36.127 36.127 32.789 3.338 RESID 166 (V): H 8.723 8.723 7.966 0.757 RESID 167 (W): N 123.258 123.258 127.951 -4.693 RESID 167 (W): C 174.016 174.016 175.545 -1.529 RESID 167 (W): CA 57.604 57.604 56.899 0.705 RESID 167 (W): CB 33.659 33.659 32.100 1.559 RESID 167 (W): H 9.312 9.312 8.626 0.686 RESID 168 (Y): N 121.455 121.455 122.725 -1.270 RESID 168 (Y): C 175.110 175.110 174.168 0.942 RESID 168 (Y): CA 57.186 57.186 57.385 -0.199 RESID 168 (Y): CB 42.440 42.440 39.173 3.267 RESID 168 (Y): H 8.398 8.398 8.447 -0.049 RESID 169 (M): N 124.800 124.800 123.729 1.071 RESID 169 (M): C 172.688 172.688 174.755 -2.067 RESID 169 (M): CA 55.640 55.640 55.403 0.237 RESID 169 (M): CB 34.143 34.143 34.126 0.017 RESID 169 (M): H 8.131 8.131 8.580 -0.449 RESID 170 (D): N 122.780 122.780 122.906 -0.126 RESID 170 (D): C 174.864 174.864 174.811 0.053 RESID 170 (D): CA 54.883 54.883 53.391 1.492 RESID 170 (D): CB 41.678 41.678 44.350 -2.672 RESID 170 (D): H 8.191 8.191 8.714 -0.523 RESID 171 (I): N 127.252 127.252 117.517 9.735 RESID 171 (I): C 174.476 174.476 174.305 0.171 RESID 171 (I): CA 60.943 60.943 59.939 1.004 RESID 171 (I): CB 40.521 40.521 40.594 -0.073 RESID 171 (I): H 7.805 7.805 8.368 -0.563 RESID 172 (D): N 129.369 129.369 127.376 1.993 RESID 172 (D): C 174.520 174.520 175.863 -1.343 RESID 172 (D): CA 53.801 53.801 54.115 -0.314 RESID 172 (D): CB 43.089 43.089 42.325 0.764 RESID 172 (D): H 8.541 8.541 8.629 -0.088 RESID 173 (T): N 118.920 118.920 116.193 2.727 RESID 173 (T): C 172.170 172.170 175.531 -3.361 RESID 173 (T): CA 60.936 60.936 61.597 -0.661 RESID 173 (T): CB 70.002 70.002 70.173 -0.171 RESID 173 (T): H 8.814 8.814 8.417 0.397 RESID 176 (S): C 174.672 174.672 174.045 0.627 RESID 176 (S): CA 58.834 58.834 57.781 1.053 RESID 176 (S): CB 64.984 64.984 64.245 0.739 RESID 177 (I): N 121.645 121.645 121.165 0.480 RESID 177 (I): C 174.945 174.945 175.378 -0.433 RESID 177 (I): CA 62.346 62.346 60.386 1.960 RESID 177 (I): CB 40.139 40.139 39.456 0.682 RESID 177 (I): H 7.993 7.993 8.188 -0.195 RESID 178 (N): N 127.223 127.223 122.721 4.502 RESID 178 (N): C 179.120 179.120 174.887 4.233 RESID 178 (N): CA 55.663 55.663 52.928 2.735 RESID 178 (N): CB 41.919 41.919 39.380 2.539 RESID 178 (N): H 7.882 7.882 8.501 -0.619 RESID 182 (A): N 124.095 124.095 122.242 1.853 RESID 182 (A): C 177.680 177.680 175.998 1.682 RESID 182 (A): CA 54.216 54.216 52.211 2.005 RESID 182 (A): CB 19.769 19.769 20.178 -0.409 RESID 182 (A): H 8.100 8.100 7.688 0.412 RESID 183 (L): N 118.394 118.394 120.090 -1.696 RESID 183 (L): C 177.352 177.352 175.902 1.450 RESID 183 (L): CA 55.827 55.827 55.130 0.697 RESID 183 (L): CB 43.184 43.184 44.722 -1.538 RESID 183 (L): H 7.854 7.854 8.377 -0.523 RESID 184 (G): N 107.897 107.897 111.185 -3.288 RESID 184 (G): C 174.288 174.288 172.756 1.532 RESID 184 (G): CA 46.676 46.676 45.002 1.674 RESID 184 (G): H 7.883 7.883 8.109 -0.226 RESID 185 (V): N 118.254 118.254 118.364 -0.110 RESID 185 (V): C 175.475 175.475 175.209 0.266 RESID 185 (V): CA 63.048 63.048 61.626 1.422 RESID 185 (V): CB 33.471 33.471 32.558 0.913 RESID 185 (V): H 7.676 7.676 7.960 -0.284 RESID 186 (N): N 121.756 121.756 122.260 -0.504 RESID 186 (N): C 174.724 174.724 174.124 0.600 RESID 186 (N): CA 54.593 54.593 53.946 0.647 RESID 186 (N): CB 39.898 39.898 38.470 1.428 RESID 186 (N): H 8.331 8.331 8.605 -0.274 RESID 187 (K): N 120.959 120.959 121.277 -0.318 RESID 187 (K): C 174.652 174.652 175.222 -0.570 RESID 187 (K): CA 57.198 57.198 55.557 1.641 RESID 187 (K): CB 34.043 34.043 33.682 0.361 RESID 187 (K): H 8.031 8.031 7.826 0.205 RESID 189 (K): C 176.088 176.088 175.691 0.397 RESID 189 (K): CA 57.442 57.442 55.806 1.636 RESID 190 (V): N 121.122 121.122 124.290 -3.168 RESID 190 (V): C 175.545 175.545 174.872 0.673 RESID 190 (V): CA 63.121 63.121 62.779 0.341 RESID 190 (V): CB 33.948 33.948 33.525 0.423 RESID 190 (V): H 8.067 8.067 8.385 -0.318 RESID 191 (D): N 124.022 124.022 126.640 -2.618 RESID 191 (D): C 175.710 175.710 176.553 -0.843 RESID 191 (D): CA 55.269 55.269 54.243 1.026 RESID 191 (D): CB 41.978 41.978 41.932 0.046 RESID 191 (D): H 8.282 8.282 8.312 -0.030 RESID 192 (V): N 118.928 118.928 115.272 3.656 RESID 192 (V): C 175.433 175.433 173.917 1.516 RESID 192 (V): CA 62.820 62.820 60.635 2.185 RESID 192 (V): CB 34.105 34.105 33.957 0.148 RESID 192 (V): H 7.877 7.877 7.467 0.410 RESID 193 (D): N 124.364 124.364 120.396 3.968 RESID 193 (D): C 176.118 176.118 175.962 0.156 RESID 193 (D): CA 55.211 55.211 54.394 0.817 RESID 193 (D): CB 42.033 42.033 42.587 -0.554 RESID 193 (D): H 8.335 8.335 8.315 0.020 RESID 198 (V): N 126.400 126.400 124.070 2.330 RESID 198 (V): C 174.600 174.600 174.861 -0.261 RESID 198 (V): CA 60.440 60.440 62.007 -1.567 RESID 198 (V): CB 35.100 35.100 31.789 3.311 RESID 198 (V): H 8.474 8.474 8.261 0.213 RESID 199 (Y): N 123.900 123.900 128.329 -4.429 RESID 199 (Y): C 173.600 173.600 173.857 -0.257 RESID 199 (Y): CA 55.510 55.510 57.662 -2.152 RESID 199 (Y): CB 40.630 40.630 42.829 -2.199 RESID 199 (Y): H 8.748 8.748 7.982 0.766 RESID 200 (M): N 123.700 123.700 126.143 -2.443 RESID 200 (M): CA 49.420 49.420 54.306 -4.886 RESID 200 (M): H 9.057 9.057 8.604 0.453 RESID 201 (I): C 174.016 174.016 173.995 0.021 RESID 201 (I): CA 60.474 60.474 58.774 1.700 RESID 201 (I): CB 42.435 42.435 41.935 0.500 RESID 202 (G): N 113.215 113.215 111.889 1.326 RESID 202 (G): C 170.124 170.124 171.342 -1.218 RESID 202 (G): CA 47.560 47.560 44.696 2.865 RESID 202 (G): H 8.646 8.646 8.479 0.167 RESID 203 (F): N 116.782 116.782 117.576 -0.794 RESID 203 (F): C 174.063 174.063 175.449 -1.386 RESID 203 (F): CA 56.451 56.451 56.342 0.109 RESID 203 (F): CB 45.699 45.699 43.603 2.096 RESID 203 (F): H 8.482 8.482 8.322 0.160 RESID 204 (G): N 105.936 105.936 106.277 -0.341 RESID 204 (G): C 171.097 171.097 172.018 -0.921 RESID 204 (G): CA 47.474 47.474 44.711 2.763 RESID 204 (G): H 9.003 9.003 8.117 0.886 RESID 205 (Y): N 121.196 121.196 120.334 0.862 RESID 205 (Y): C 172.994 172.994 174.084 -1.090 RESID 205 (Y): CA 57.686 57.686 56.966 0.720 RESID 205 (Y): CB 45.190 45.190 43.397 1.793 RESID 205 (Y): H 9.413 9.413 9.105 0.308 RESID 206 (K): N 126.788 126.788 122.273 4.515 RESID 206 (K): C 174.161 174.161 175.118 -0.957 RESID 206 (K): CA 55.430 55.430 55.364 0.067 RESID 206 (K): CB 35.425 35.425 34.572 0.853 RESID 206 (K): H 8.364 8.364 8.143 0.221 RESID 207 (F): N 126.168 126.168 122.683 3.485 RESID 207 (F): C 175.094 175.094 175.101 -0.007 RESID 207 (F): CA 58.690 58.690 58.195 0.495 RESID 207 (F): CB 41.663 41.663 40.832 0.831 RESID 207 (F): H 9.308 9.308 8.266 1.042 RESID 208 (L): N 123.199 123.199 127.090 -3.891 RESID 208 (L): C 176.580 176.580 175.658 0.922 RESID 208 (L): CA 55.471 55.471 54.867 0.605 RESID 208 (L): CB 44.713 44.713 43.410 1.303 RESID 208 (L): H 8.376 8.376 8.412 -0.036 RESID 209 (E): N 121.960 121.960 123.740 -1.780 RESID 209 (E): C 176.226 176.226 175.061 1.165 RESID 209 (E): CA 57.732 57.732 55.886 1.846 RESID 209 (E): CB 31.453 31.453 31.948 -0.495 RESID 209 (E): H 8.500 8.500 8.450 0.050 N HA C CA CB H RESID 3 (K): -0.181 ----- -0.889 -0.476 -0.238 0.667 RESID 4 (A): -3.029 ----- 0.183 0.459 0.488 0.140 RESID 5 (G): -0.743 ----- 0.146 0.508 ----- 0.429 RESID 6 (D): 0.596 ----- -0.419 0.022 -0.054 0.291 RESID 7 (F): -3.767 ----- -0.378 -2.143 3.106 -0.388 RESID 8 (I): 0.983 ----- -0.665 1.328 3.013 0.150 RESID 9 (I): -2.248 ----- -1.402 -0.321 2.784 -0.038 RESID 10 (R): 0.215 ----- -0.255 0.584 -0.934 0.095 RESID 11 (G): -0.454 ----- -0.546 -0.507 ----- 0.697 RESID 12 (G): -0.491 ----- -0.447 3.111 ----- 0.750 RESID 13 (F): 1.940 ----- -1.648 -2.274 1.637 0.108 RESID 18 (P): ----- ----- 0.760 0.794 1.357 ----- RESID 19 (D): 2.355 ----- 0.661 0.906 0.917 0.103 RESID 20 (D): 3.617 ----- -0.068 0.614 0.521 0.121 RESID 21 (S): 0.917 ----- 0.733 1.425 1.165 0.402 RESID 22 (S): -5.303 ----- 0.857 2.361 0.491 0.028 RESID 23 (S): 1.890 ----- 1.858 1.778 -0.035 0.136 RESID 24 (D): 0.768 ----- 0.318 1.549 0.408 -0.238 RESID 25 (I): 1.285 ----- 1.427 0.753 0.595 0.346 RESID 26 (K): 5.440 ----- 1.401 0.864 2.178 0.202 RESID 27 (L): -1.258 ----- 1.349 1.667 2.646 -0.470 RESID 28 (D): -1.511 ----- 0.314 1.984 -0.953 -0.037 RESID 29 (G): 0.582 ----- 0.535 2.142 ----- -0.282 RESID 30 (A): -0.182 ----- 2.037 2.211 -0.475 0.431 RESID 31 (K): 1.306 ----- 1.112 0.790 0.590 -0.465 RESID 32 (Q): 0.505 ----- -1.036 1.141 0.347 -0.055 RESID 33 (R): 0.519 ----- 0.922 0.286 2.476 -0.629 RESID 36 (K): ----- ----- 0.726 0.938 2.621 ----- RESID 37 (A): 2.989 ----- 1.407 1.156 1.609 0.830 RESID 38 (T): -2.984 ----- 0.082 0.215 1.480 -0.263 RESID 39 (V): -2.403 ----- 0.485 0.666 0.705 -0.370 RESID 40 (D): 0.932 ----- 0.615 -0.192 1.506 0.029 RESID 41 (S): -4.610 ----- 1.651 0.800 0.208 -0.297 RESID 42 (D): 0.616 ----- 0.560 1.245 -0.831 0.275 RESID 43 (T): ----- ----- 1.297 0.504 0.991 ----- RESID 44 (Q): 2.988 ----- 3.303 2.189 2.497 -0.143 RESID 45 (L): -0.064 ----- 0.663 2.444 -2.697 -0.697 RESID 46 (G): -0.005 ----- -0.459 0.883 ----- 0.574 RESID 47 (L): -0.448 ----- -0.003 0.219 1.649 -0.146 RESID 48 (T): -1.397 ----- -1.216 -0.895 1.216 -0.124 RESID 49 (F): -3.916 ----- -0.660 -1.215 1.996 -0.212 RESID 50 (T): -0.135 ----- 0.319 2.047 3.731 0.139 RESID 51 (Y): -2.648 ----- 0.010 0.743 2.681 0.401 RESID 52 (M): 1.409 ----- -0.008 -3.725 -3.946 -0.169 RESID 53 (F): -1.740 ----- -0.143 1.931 -3.640 -1.646 RESID 54 (A): 1.987 ----- -2.670 -1.918 4.745 0.766 RESID 55 (D): 1.475 ----- -1.085 2.308 0.751 -0.142 RESID 56 (K): -8.951 ----- 1.053 0.221 4.774 -0.993 RESID 57 (W): -5.024 ----- -1.736 -0.505 1.966 -1.172 RESID 58 (G): 3.577 ----- 0.099 0.260 ----- 0.944 RESID 59 (V): -1.225 ----- -1.664 -0.009 1.922 0.802 RESID 60 (E): 3.172 ----- 0.166 -1.047 2.511 0.601 RESID 61 (L): 0.309 ----- 0.219 0.349 0.932 0.217 RESID 62 (V): 2.795 ----- 0.186 2.012 1.303 0.697 RESID 63 (A): 2.624 ----- -1.138 -0.287 1.133 0.641 RESID 64 (A): -1.867 ----- -0.876 1.014 3.242 -0.506 RESID 65 (T): -4.665 ----- 3.075 2.000 -0.981 -0.011 RESID 67 (F): -1.415 ----- ----- -0.892 ----- 0.041 RESID 74 (K): ----- ----- 0.854 -0.961 -0.025 ----- RESID 75 (G): 0.024 ----- 1.826 2.221 ----- -0.171 RESID 76 (L): 0.676 ----- 0.321 2.328 1.668 -1.730 RESID 79 (G): ----- ----- 1.356 2.049 ----- ----- RESID 80 (L): 10.162 ----- -0.401 -1.806 1.086 1.284 RESID 81 (D): 4.911 ----- 3.670 2.045 -0.997 -0.272 RESID 91 (P): ----- ----- -0.527 -0.552 1.490 ----- RESID 92 (A): -1.884 ----- 0.641 1.049 0.338 1.257 RESID 93 (T): -0.181 ----- -1.922 0.255 1.277 0.232 RESID 94 (L): 1.854 ----- 0.369 -0.325 2.232 0.587 RESID 95 (L): 2.678 ----- 0.544 1.460 0.691 0.415 RESID 96 (L): 2.947 ----- -1.153 1.830 1.712 0.440 RESID 97 (Q): 2.307 ----- -0.831 0.951 5.887 0.547 RESID 98 (Y): -2.032 ----- 0.124 -1.088 0.988 0.024 RESID 99 (Y): 3.925 ----- 1.535 1.148 1.570 0.838 RESID 100 (P): ----- ----- 1.456 1.167 1.028 ----- RESID 101 (M): -3.691 ----- 2.828 -0.597 -1.592 1.401 RESID 102 (G): 10.598 ----- 1.809 2.550 ----- 1.316 RESID 103 (G): 0.624 ----- 0.521 1.653 ----- 0.822 RESID 104 (T): -5.259 ----- 0.003 0.925 2.939 -0.193 RESID 105 (N): ----- ----- 0.283 0.132 0.383 ----- RESID 106 (S): -3.438 ----- 0.735 1.563 1.224 -0.069 RESID 107 (A): 4.429 ----- -0.949 1.369 0.577 0.495 RESID 108 (F): 0.119 ----- -0.306 -0.130 0.714 0.163 RESID 109 (Q): 7.200 ----- -1.575 0.438 -1.033 0.314 RESID 110 (P): ----- ----- -0.706 -0.298 1.591 ----- RESID 111 (Y): -2.789 ----- -1.208 -0.684 -3.555 0.046 RESID 112 (G): -5.463 ----- -0.466 1.118 ----- -0.735 RESID 113 (G): -0.841 ----- -1.140 3.043 ----- 0.501 RESID 114 (L): -1.257 ----- 1.000 -0.398 3.230 0.772 RESID 115 (G): -0.333 ----- -0.640 2.488 ----- 0.058 RESID 116 (V): 4.321 ----- -1.250 1.865 2.615 0.821 RESID 117 (N): 3.810 ----- -2.557 0.574 1.783 1.246 RESID 118 (Y): 3.767 ----- 0.266 1.073 2.922 1.303 RESID 119 (T): 8.712 ----- -2.676 1.699 1.455 0.319 RESID 120 (T): -1.164 ----- -2.966 -2.590 2.618 -1.082 RESID 121 (F): ----- ----- 1.043 ----- 3.301 ----- RESID 122 (F): -8.782 ----- -0.969 -1.021 -0.673 0.598 RESID 123 (D): -8.970 ----- 0.986 1.839 -2.392 1.123 RESID 124 (E): ----- ----- 1.332 3.668 -1.674 ----- RESID 125 (D): 2.820 ----- 1.036 0.061 2.935 0.573 RESID 126 (L): 7.563 ----- 0.503 1.464 3.115 1.050 RESID 127 (A): -0.775 ----- 2.752 0.813 0.073 -0.159 RESID 129 (N): ----- ----- 0.808 ----- -1.667 ----- RESID 130 (R): -2.856 ----- 1.696 -2.625 -0.002 -1.013 RESID 131 (K): 3.322 ----- 2.324 1.935 0.992 -0.467 RESID 132 (A): 1.828 ----- -0.877 0.824 0.899 -0.164 RESID 133 (Q): -1.303 ----- -1.843 -0.192 1.184 -0.435 RESID 134 (G): -2.918 ----- -0.071 0.375 ----- -0.207 RESID 135 (F): 0.109 ----- 0.349 1.803 0.695 -0.327 RESID 136 (S): -4.383 ----- 0.713 1.028 2.260 0.387 RESID 137 (S): -0.475 ----- -0.641 1.360 0.729 0.537 RESID 138 (M): 0.958 ----- -1.697 0.734 3.493 0.087 RESID 141 (Q): ----- ----- 0.450 ----- 1.980 ----- RESID 142 (D): 0.962 ----- 0.793 1.811 -0.173 0.001 RESID 143 (S): -3.378 ----- -0.735 -0.197 1.842 0.503 RESID 144 (W): 2.165 ----- 1.864 1.751 2.795 0.383 RESID 145 (G): -0.378 ----- -0.718 2.871 ----- 0.195 RESID 146 (L): 0.721 ----- -1.400 0.638 1.846 0.603 RESID 147 (A): -5.948 ----- -0.413 0.762 2.019 -0.917 RESID 148 (G): -1.132 ----- 0.659 -0.868 ----- 1.251 RESID 149 (E): 3.391 ----- 0.058 1.154 5.714 0.689 RESID 150 (L): 0.974 ----- -0.648 0.978 3.117 0.637 RESID 151 (G): -3.105 ----- -1.519 0.603 ----- -0.233 RESID 152 (F): -3.943 ----- -1.670 2.558 0.206 -0.478 RESID 153 (D): -2.579 ----- 1.466 -0.032 1.287 -0.975 RESID 154 (Y): -2.963 ----- 0.349 0.902 3.872 1.801 RESID 155 (M): 5.694 ----- -0.272 -0.534 -3.932 0.731 RESID 156 (L): 0.861 ----- -0.202 1.429 0.629 0.996 RESID 157 (N): 1.585 ----- -1.833 -1.865 0.079 0.174 RESID 158 (E): -2.891 ----- -1.499 2.464 0.136 0.071 RESID 159 (H): -3.453 ----- -1.161 1.258 1.559 0.458 RESID 160 (A): 2.220 ----- 1.265 1.002 1.984 1.500 RESID 161 (L): -0.627 ----- -0.886 1.350 1.582 0.634 RESID 162 (F): 2.335 ----- -2.456 -0.390 1.215 0.638 RESID 163 (N): 4.813 ----- -2.195 0.506 6.347 -0.735 RESID 164 (M): -4.734 ----- -0.668 1.528 2.554 -1.825 RESID 165 (A): -3.299 ----- -0.322 1.040 0.171 -0.711 RESID 166 (V): -0.906 ----- -2.466 -1.423 3.338 0.757 RESID 167 (W): -4.693 ----- -1.529 0.705 1.559 0.686 RESID 168 (Y): -1.270 ----- 0.942 -0.199 3.267 -0.049 RESID 169 (M): 1.071 ----- -2.067 0.237 0.017 -0.449 RESID 170 (D): -0.126 ----- 0.053 1.492 -2.672 -0.523 RESID 171 (I): 9.735 ----- 0.171 1.004 -0.073 -0.563 RESID 172 (D): 1.993 ----- -1.343 -0.314 0.764 -0.088 RESID 173 (T): 2.727 ----- -3.361 -0.661 -0.171 0.397 RESID 176 (S): ----- ----- 0.627 1.053 0.739 ----- RESID 177 (I): 0.480 ----- -0.433 1.960 0.682 -0.195 RESID 178 (N): 4.502 ----- 4.233 2.735 2.539 -0.619 RESID 182 (A): 1.853 ----- 1.682 2.005 -0.409 0.412 RESID 183 (L): -1.696 ----- 1.450 0.697 -1.538 -0.523 RESID 184 (G): -3.288 ----- 1.532 1.674 ----- -0.226 RESID 185 (V): -0.110 ----- 0.266 1.422 0.913 -0.284 RESID 186 (N): -0.504 ----- 0.600 0.647 1.428 -0.274 RESID 187 (K): -0.318 ----- -0.570 1.641 0.361 0.205 RESID 189 (K): ----- ----- 0.397 1.636 ----- ----- RESID 190 (V): -3.168 ----- 0.673 0.341 0.423 -0.318 RESID 191 (D): -2.618 ----- -0.843 1.026 0.046 -0.030 RESID 192 (V): 3.656 ----- 1.516 2.185 0.148 0.410 RESID 193 (D): 3.968 ----- 0.156 0.817 -0.554 0.020 RESID 198 (V): 2.330 ----- -0.261 -1.567 3.311 0.213 RESID 199 (Y): -4.429 ----- -0.257 -2.152 -2.199 0.766 RESID 200 (M): -2.443 ----- ----- -4.886 ----- 0.453 RESID 201 (I): ----- ----- 0.021 1.700 0.500 ----- RESID 202 (G): 1.326 ----- -1.218 2.865 ----- 0.167 RESID 203 (F): -0.794 ----- -1.386 0.109 2.096 0.160 RESID 204 (G): -0.341 ----- -0.921 2.763 ----- 0.886 RESID 205 (Y): 0.862 ----- -1.090 0.720 1.793 0.308 RESID 206 (K): 4.515 ----- -0.957 0.067 0.853 0.221 RESID 207 (F): 3.485 ----- -0.007 0.495 0.831 1.042 RESID 208 (L): -3.891 ----- 0.922 0.605 1.303 -0.036 RESID 209 (E): -1.780 ----- 1.165 1.846 -0.495 0.050 DATA CS_STAT_INFO N RMS: 3.392 ppm Count: 154 Average Difference: -0.087 +/- 3.402 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.303 ppm Count: 169 Average Difference: -0.032 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 168 Average Difference: -0.686 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 2.069 ppm Count: 148 Average Difference: -1.089 +/- 1.765 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 154 Average Difference: -0.152 +/- 0.624 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.585 0.808 RESID 2 (H): CA 53.804 53.804 55.400 -1.596 RESID 2 (H): CB 30.780 30.780 28.930 1.850 RESID 3 (K): N 121.908 121.908 120.192 1.716 RESID 3 (K): C 173.475 173.475 174.416 -0.941 RESID 3 (K): CA 55.027 55.027 55.124 -0.097 RESID 3 (K): CB 35.200 35.200 35.953 -0.753 RESID 3 (K): H 8.608 8.608 7.852 0.756 RESID 4 (A): N 120.771 120.771 121.395 -0.624 RESID 4 (A): C 178.118 178.118 178.218 -0.100 RESID 4 (A): CA 53.439 53.439 53.048 0.391 RESID 4 (A): CB 18.049 18.049 18.912 -0.863 RESID 4 (A): H 8.581 8.581 8.319 0.262 RESID 5 (G): N 112.807 112.807 109.883 2.924 RESID 5 (G): C 173.788 173.788 174.017 -0.229 RESID 5 (G): CA 44.820 44.820 44.502 0.319 RESID 5 (G): H 9.170 9.170 7.804 1.366 RESID 6 (D): N 121.504 121.504 120.699 0.805 RESID 6 (D): C 174.307 174.307 174.924 -0.617 RESID 6 (D): CA 55.818 55.818 54.934 0.884 RESID 6 (D): CB 41.575 41.575 41.503 0.072 RESID 6 (D): H 7.619 7.619 7.396 0.223 RESID 7 (F): N 121.212 121.212 120.545 0.667 RESID 7 (F): C 174.030 174.030 175.074 -1.044 RESID 7 (F): CA 56.601 56.601 56.005 0.596 RESID 7 (F): CB 43.076 43.076 39.725 3.351 RESID 7 (F): H 8.285 8.285 8.087 0.198 RESID 8 (I): N 128.185 128.185 117.773 10.412 RESID 8 (I): C 173.961 173.961 173.719 0.242 RESID 8 (I): CA 61.723 61.723 59.712 2.011 RESID 8 (I): CB 43.669 43.669 41.997 1.672 RESID 8 (I): H 9.245 9.245 8.535 0.710 RESID 9 (I): N 125.624 125.624 117.400 8.224 RESID 9 (I): C 173.731 173.731 174.467 -0.736 RESID 9 (I): CA 60.290 60.290 59.155 1.135 RESID 9 (I): CB 42.091 42.091 41.126 0.965 RESID 9 (I): H 8.628 8.628 7.982 0.646 RESID 10 (R): N 125.025 125.025 122.484 2.541 RESID 10 (R): C 175.074 175.074 175.590 -0.516 RESID 10 (R): CA 54.494 54.494 53.673 0.821 RESID 10 (R): CB 32.772 32.772 33.041 -0.270 RESID 10 (R): H 9.225 9.225 8.759 0.466 RESID 11 (G): N 106.141 106.141 109.823 -3.682 RESID 11 (G): C 171.959 171.959 173.016 -1.057 RESID 11 (G): CA 45.207 45.207 43.807 1.400 RESID 11 (G): H 8.885 8.885 7.363 1.522 RESID 12 (G): N 107.818 107.818 104.495 3.323 RESID 12 (G): C 171.465 171.465 172.415 -0.950 RESID 12 (G): CA 47.313 47.313 44.831 2.482 RESID 12 (G): H 8.433 8.433 7.173 1.260 RESID 13 (F): N 120.233 120.233 117.862 2.371 RESID 13 (F): C 174.056 174.056 175.460 -1.404 RESID 13 (F): CA 57.151 57.151 56.804 0.347 RESID 13 (F): CB 41.625 41.625 38.920 2.705 RESID 13 (F): H 8.606 8.606 8.187 0.419 RESID 18 (P): C 176.552 176.552 176.756 -0.204 RESID 18 (P): CA 64.091 64.091 62.638 1.453 RESID 18 (P): CB 33.649 33.649 32.710 0.939 RESID 19 (D): N 121.094 121.094 118.373 2.721 RESID 19 (D): C 176.047 176.047 176.163 -0.116 RESID 19 (D): CA 55.274 55.274 54.164 1.110 RESID 19 (D): CB 42.043 42.043 40.520 1.523 RESID 19 (D): H 8.372 8.372 8.601 -0.230 RESID 20 (D): N 123.179 123.179 118.944 4.235 RESID 20 (D): C 176.790 176.790 176.964 -0.174 RESID 20 (D): CA 55.095 55.095 55.664 -0.569 RESID 20 (D): CB 41.834 41.834 41.522 0.312 RESID 20 (D): H 8.357 8.357 8.470 -0.113 RESID 21 (S): N 117.319 117.319 116.590 0.729 RESID 21 (S): C 175.218 175.218 174.268 0.950 RESID 21 (S): CA 60.134 60.134 58.301 1.833 RESID 21 (S): CB 64.701 64.701 62.355 2.346 RESID 21 (S): H 8.398 8.398 8.335 0.063 RESID 22 (S): N 117.994 117.994 117.628 0.366 RESID 22 (S): C 174.877 174.877 172.316 2.561 RESID 22 (S): CA 59.839 59.839 59.103 0.736 RESID 22 (S): CB 64.669 64.669 64.615 0.054 RESID 22 (S): H 8.314 8.314 7.836 0.478 RESID 23 (S): N 117.809 117.809 118.791 -0.982 RESID 23 (S): C 174.298 174.298 172.607 1.691 RESID 23 (S): CA 59.629 59.629 58.697 0.932 RESID 23 (S): CB 64.802 64.802 63.445 1.357 RESID 23 (S): H 8.143 8.143 8.515 -0.372 RESID 24 (D): N 122.829 122.829 125.486 -2.657 RESID 24 (D): C 176.250 176.250 175.066 1.184 RESID 24 (D): CA 55.493 55.493 54.369 1.124 RESID 24 (D): CB 41.841 41.841 42.259 -0.418 RESID 24 (D): H 8.234 8.234 8.225 0.009 RESID 25 (I): N 120.717 120.717 121.082 -0.365 RESID 25 (I): C 176.204 176.204 174.817 1.387 RESID 25 (I): CA 62.556 62.556 61.654 0.902 RESID 25 (I): CB 39.668 39.668 37.932 1.736 RESID 25 (I): H 7.884 7.884 8.250 -0.366 RESID 26 (K): N 124.527 124.527 126.451 -1.924 RESID 26 (K): C 176.616 176.616 175.487 1.129 RESID 26 (K): CA 57.192 57.192 55.814 1.378 RESID 26 (K): CB 33.809 33.809 31.753 2.056 RESID 26 (K): H 8.164 8.164 8.326 -0.162 RESID 27 (L): N 123.292 123.292 123.699 -0.407 RESID 27 (L): C 177.077 177.077 177.040 0.037 RESID 27 (L): CA 56.173 56.173 54.727 1.446 RESID 27 (L): CB 43.317 43.317 44.191 -0.875 RESID 27 (L): H 8.100 8.100 8.220 -0.120 RESID 28 (D): N 121.059 121.059 122.336 -1.277 RESID 28 (D): C 176.929 176.929 177.725 -0.796 RESID 28 (D): CA 55.348 55.348 55.202 0.146 RESID 28 (D): CB 42.075 42.075 41.247 0.828 RESID 28 (D): H 8.209 8.209 8.618 -0.409 RESID 29 (G): N 110.032 110.032 109.200 0.832 RESID 29 (G): C 174.364 174.364 173.542 0.822 RESID 29 (G): CA 46.878 46.878 44.554 2.324 RESID 29 (G): H 8.274 8.274 8.168 0.106 RESID 30 (A): N 124.102 124.102 124.547 -0.445 RESID 30 (A): C 178.005 178.005 177.377 0.628 RESID 30 (A): CA 53.824 53.824 52.387 1.437 RESID 30 (A): CB 20.127 20.127 19.004 1.123 RESID 30 (A): H 8.085 8.085 8.183 -0.098 RESID 31 (K): N 119.810 119.810 124.631 -4.821 RESID 31 (K): C 176.650 176.650 175.676 0.974 RESID 31 (K): CA 57.472 57.472 56.434 1.038 RESID 31 (K): CB 33.948 33.948 32.678 1.270 RESID 31 (K): H 8.075 8.075 8.658 -0.583 RESID 32 (Q): N 121.045 121.045 118.457 2.588 RESID 32 (Q): C 175.862 175.862 175.420 0.442 RESID 32 (Q): CA 56.939 56.939 55.376 1.563 RESID 32 (Q): CB 30.194 30.194 31.020 -0.826 RESID 32 (Q): H 8.182 8.182 7.898 0.284 RESID 33 (R): N 122.683 122.683 121.564 1.119 RESID 33 (R): C 176.492 176.492 177.059 -0.567 RESID 33 (R): CA 57.082 57.082 56.231 0.851 RESID 33 (R): CB 31.952 31.952 31.450 0.502 RESID 33 (R): H 8.288 8.288 8.604 -0.316 RESID 36 (K): C 176.028 176.028 175.874 0.154 RESID 36 (K): CA 57.223 57.223 56.318 0.905 RESID 36 (K): CB 34.262 34.262 33.217 1.045 RESID 37 (A): N 125.793 125.793 120.430 5.363 RESID 37 (A): C 177.567 177.567 175.874 1.693 RESID 37 (A): CA 53.568 53.568 52.678 0.889 RESID 37 (A): CB 20.408 20.408 17.336 3.072 RESID 37 (A): H 8.329 8.329 8.297 0.032 RESID 38 (T): N 113.398 113.398 110.639 2.759 RESID 38 (T): C 174.556 174.556 173.431 1.125 RESID 38 (T): CA 62.551 62.551 61.580 0.972 RESID 38 (T): CB 71.054 71.054 70.910 0.144 RESID 38 (T): H 8.007 8.007 7.451 0.556 RESID 39 (V): N 120.865 120.865 118.378 2.487 RESID 39 (V): C 175.523 175.523 174.906 0.617 RESID 39 (V): CA 63.100 63.100 63.260 -0.160 RESID 39 (V): CB 34.044 34.044 32.161 1.883 RESID 39 (V): H 8.043 8.043 8.425 -0.382 RESID 40 (D): N 124.053 124.053 123.858 0.195 RESID 40 (D): C 176.132 176.132 175.570 0.562 RESID 40 (D): CA 55.281 55.281 53.694 1.587 RESID 40 (D): CB 42.219 42.219 40.413 1.806 RESID 40 (D): H 8.333 8.333 8.243 0.090 RESID 41 (S): N 115.655 115.655 121.440 -5.785 RESID 41 (S): C 174.147 174.147 173.732 0.415 RESID 41 (S): CA 59.367 59.367 58.604 0.763 RESID 41 (S): CB 65.027 65.027 63.507 1.520 RESID 41 (S): H 8.142 8.142 8.504 -0.362 RESID 42 (D): N 123.005 123.005 125.657 -2.652 RESID 42 (D): C 176.578 176.578 176.443 0.135 RESID 42 (D): CA 55.439 55.439 54.374 1.065 RESID 42 (D): CB 42.404 42.404 42.488 -0.084 RESID 42 (D): H 8.433 8.433 8.021 0.412 RESID 43 (T): C 176.244 176.244 173.933 2.311 RESID 43 (T): CA 62.772 62.772 63.086 -0.314 RESID 43 (T): CB 71.018 71.018 69.617 1.401 RESID 44 (Q): N 123.824 123.824 120.608 3.216 RESID 44 (Q): C 177.061 177.061 175.088 1.973 RESID 44 (Q): CA 57.279 57.279 55.266 2.013 RESID 44 (Q): CB 33.662 33.662 30.242 3.420 RESID 44 (Q): H 8.270 8.270 7.884 0.386 RESID 45 (L): N 122.159 122.159 123.011 -0.852 RESID 45 (L): C 176.419 176.419 176.791 -0.372 RESID 45 (L): CA 56.118 56.118 55.126 0.992 RESID 45 (L): CB 42.621 42.621 42.305 0.316 RESID 45 (L): H 7.940 7.940 8.315 -0.375 RESID 46 (G): N 107.861 107.861 106.551 1.310 RESID 46 (G): C 171.538 171.538 172.055 -0.517 RESID 46 (G): CA 44.775 44.775 44.363 0.412 RESID 46 (G): H 8.566 8.566 7.802 0.764 RESID 47 (L): N 122.959 122.959 121.086 1.873 RESID 47 (L): C 175.422 175.422 175.087 0.335 RESID 47 (L): CA 54.331 54.331 53.828 0.503 RESID 47 (L): CB 48.343 48.343 45.684 2.659 RESID 47 (L): H 8.457 8.457 8.252 0.205 RESID 48 (T): N 112.144 112.144 120.132 -7.988 RESID 48 (T): C 172.347 172.347 173.543 -1.196 RESID 48 (T): CA 59.573 59.573 60.402 -0.829 RESID 48 (T): CB 72.843 72.843 70.276 2.567 RESID 48 (T): H 8.814 8.814 8.313 0.501 RESID 49 (F): N 118.787 118.787 126.022 -7.235 RESID 49 (F): C 174.623 174.623 175.334 -0.711 RESID 49 (F): CA 55.737 55.737 57.466 -1.729 RESID 49 (F): CB 42.986 42.986 40.315 2.671 RESID 49 (F): H 8.455 8.455 8.901 -0.446 RESID 50 (T): N 121.279 121.279 117.463 3.816 RESID 50 (T): C 173.272 173.272 173.562 -0.290 RESID 50 (T): CA 63.315 63.315 60.237 3.078 RESID 50 (T): CB 74.327 74.327 70.823 3.504 RESID 50 (T): H 9.372 9.372 9.022 0.350 RESID 51 (Y): N 126.005 126.005 122.595 3.410 RESID 51 (Y): C 174.837 174.837 175.643 -0.806 RESID 51 (Y): CA 56.860 56.860 56.965 -0.105 RESID 51 (Y): CB 42.447 42.447 41.051 1.396 RESID 51 (Y): H 9.157 9.157 8.313 0.844 RESID 52 (M): N 127.601 127.601 123.392 4.209 RESID 52 (M): C 174.466 174.466 175.257 -0.791 RESID 52 (M): CA 53.171 53.171 57.096 -3.925 RESID 52 (M): CB 29.467 29.467 33.439 -3.972 RESID 52 (M): H 7.998 7.998 8.323 -0.325 RESID 53 (F): N 123.918 123.918 123.961 -0.043 RESID 53 (F): C 173.685 173.685 174.842 -1.157 RESID 53 (F): CA 57.614 57.614 56.783 0.831 RESID 53 (F): CB 40.111 40.111 43.149 -3.038 RESID 53 (F): H 7.762 7.762 9.567 -1.805 RESID 54 (A): N 125.892 125.892 123.188 2.704 RESID 54 (A): C 174.976 174.976 178.543 -3.567 RESID 54 (A): CA 51.443 51.443 53.659 -2.216 RESID 54 (A): CB 23.534 23.534 18.942 4.592 RESID 54 (A): H 8.396 8.396 8.824 -0.428 RESID 55 (D): N 118.951 118.951 119.119 -0.168 RESID 55 (D): C 174.777 174.777 175.757 -0.980 RESID 55 (D): CA 59.139 59.139 57.090 2.049 RESID 55 (D): CB 40.948 40.948 40.716 0.232 RESID 55 (D): H 8.632 8.632 8.868 -0.236 RESID 56 (K): N 106.363 106.363 114.363 -8.000 RESID 56 (K): C 174.930 174.930 174.418 0.512 RESID 56 (K): CA 55.870 55.870 55.845 0.025 RESID 56 (K): CB 35.437 35.437 30.534 4.903 RESID 56 (K): H 7.300 7.300 8.520 -1.220 RESID 57 (W): N 115.784 115.784 122.341 -6.557 RESID 57 (W): C 173.960 173.960 175.386 -1.426 RESID 57 (W): CA 55.957 55.957 57.170 -1.213 RESID 57 (W): CB 35.176 35.176 33.545 1.631 RESID 57 (W): H 6.612 6.612 8.050 -1.438 RESID 58 (G): N 107.657 107.657 109.724 -2.067 RESID 58 (G): C 172.720 172.720 172.279 0.441 RESID 58 (G): CA 45.784 45.784 45.117 0.667 RESID 58 (G): H 9.271 9.271 8.971 0.300 RESID 59 (V): N 118.434 118.434 125.819 -7.385 RESID 59 (V): C 172.973 172.973 174.702 -1.729 RESID 59 (V): CA 60.638 60.638 62.139 -1.501 RESID 59 (V): CB 36.036 36.036 32.931 3.105 RESID 59 (V): H 9.080 9.080 8.531 0.549 RESID 60 (E): N 127.915 127.915 129.104 -1.189 RESID 60 (E): C 174.464 174.464 174.628 -0.164 RESID 60 (E): CA 53.751 53.751 54.648 -0.897 RESID 60 (E): CB 36.042 36.042 33.422 2.620 RESID 60 (E): H 9.431 9.431 9.393 0.038 RESID 61 (L): N 127.764 127.764 126.001 1.763 RESID 61 (L): C 174.746 174.746 175.400 -0.654 RESID 61 (L): CA 53.991 53.991 53.218 0.773 RESID 61 (L): CB 46.880 46.880 45.268 1.612 RESID 61 (L): H 8.730 8.730 8.322 0.408 RESID 62 (V): N 126.465 126.465 122.779 3.686 RESID 62 (V): C 174.453 174.453 174.069 0.384 RESID 62 (V): CA 62.285 62.285 60.163 2.123 RESID 62 (V): CB 35.086 35.086 31.252 3.834 RESID 62 (V): H 9.068 9.068 8.165 0.903 RESID 63 (A): N 130.444 130.444 129.009 1.435 RESID 63 (A): C 174.030 174.030 175.272 -1.242 RESID 63 (A): CA 51.250 51.250 51.272 -0.022 RESID 63 (A): CB 23.503 23.503 21.776 1.727 RESID 63 (A): H 9.124 9.124 8.493 0.631 RESID 64 (A): N 121.285 121.285 121.574 -0.289 RESID 64 (A): C 176.843 176.843 177.685 -0.842 RESID 64 (A): CA 52.170 52.170 51.699 0.471 RESID 64 (A): CB 23.172 23.172 19.467 3.705 RESID 64 (A): H 7.995 7.995 8.466 -0.471 RESID 65 (T): N 109.734 109.734 118.201 -8.467 RESID 65 (T): C 176.739 176.739 173.503 3.236 RESID 65 (T): CA 61.660 61.660 61.362 0.298 RESID 65 (T): CB 68.341 68.341 68.635 -0.294 RESID 65 (T): H 8.108 8.108 8.373 -0.265 RESID 67 (F): N 123.676 123.676 120.086 3.590 RESID 67 (F): CA 56.849 56.849 57.181 -0.332 RESID 67 (F): H 8.382 8.382 8.224 0.158 RESID 74 (K): C 177.704 177.704 176.593 1.111 RESID 74 (K): CA 56.028 56.028 56.219 -0.191 RESID 74 (K): CB 34.062 34.062 33.361 0.701 RESID 75 (G): N 108.841 108.841 108.884 -0.043 RESID 75 (G): C 174.405 174.405 174.642 -0.237 RESID 75 (G): CA 46.712 46.712 44.622 2.090 RESID 75 (G): H 8.069 8.069 8.078 -0.009 RESID 76 (L): N 120.093 120.093 122.358 -2.265 RESID 76 (L): C 176.997 176.997 178.047 -1.050 RESID 76 (L): CA 56.180 56.180 55.328 0.852 RESID 76 (L): CB 45.997 45.997 42.499 3.498 RESID 76 (L): H 7.623 7.623 8.433 -0.810 RESID 79 (G): C 175.675 175.675 174.912 0.763 RESID 79 (G): CA 47.099 47.099 45.147 1.952 RESID 80 (L): N 130.062 130.062 122.272 7.790 RESID 80 (L): C 176.062 176.062 177.700 -1.638 RESID 80 (L): CA 55.404 55.404 55.871 -0.467 RESID 80 (L): CB 43.006 43.006 42.243 0.763 RESID 80 (L): H 9.441 9.441 8.355 1.086 RESID 81 (D): N 124.816 124.816 118.838 5.978 RESID 81 (D): C 178.992 178.992 175.373 3.619 RESID 81 (D): CA 55.769 55.769 53.680 2.089 RESID 81 (D): CB 41.947 41.947 42.865 -0.918 RESID 81 (D): H 7.854 7.854 7.860 -0.006 RESID 91 (P): C 175.297 175.297 175.347 -0.050 RESID 91 (P): CA 61.833 61.833 62.976 -1.143 RESID 91 (P): CB 33.531 33.531 32.509 1.022 RESID 92 (A): N 123.521 123.521 119.674 3.847 RESID 92 (A): C 175.643 175.643 175.686 -0.043 RESID 92 (A): CA 52.675 52.675 51.604 1.071 RESID 92 (A): CB 22.725 22.725 22.749 -0.024 RESID 92 (A): H 8.829 8.829 7.956 0.873 RESID 93 (T): N 117.599 117.599 116.766 0.833 RESID 93 (T): C 171.440 171.440 172.927 -1.487 RESID 93 (T): CA 62.066 62.066 61.996 0.070 RESID 93 (T): CB 72.352 72.352 71.994 0.358 RESID 93 (T): H 8.237 8.237 8.133 0.104 RESID 94 (L): N 129.530 129.530 124.996 4.534 RESID 94 (L): C 174.995 174.995 175.156 -0.161 RESID 94 (L): CA 54.194 54.194 54.057 0.137 RESID 94 (L): CB 47.165 47.165 44.487 2.678 RESID 94 (L): H 8.732 8.732 8.660 0.072 RESID 95 (L): N 124.181 124.181 121.399 2.782 RESID 95 (L): C 175.270 175.270 174.520 0.750 RESID 95 (L): CA 55.533 55.533 54.952 0.581 RESID 95 (L): CB 46.672 46.672 47.178 -0.506 RESID 95 (L): H 9.485 9.485 8.950 0.535 RESID 96 (L): N 123.444 123.444 123.285 0.159 RESID 96 (L): C 174.997 174.997 175.450 -0.453 RESID 96 (L): CA 55.313 55.313 53.454 1.859 RESID 96 (L): CB 45.148 45.148 43.210 1.938 RESID 96 (L): H 8.836 8.836 9.167 -0.331 RESID 97 (Q): N 121.545 121.545 122.396 -0.851 RESID 97 (Q): C 174.324 174.324 174.236 0.088 RESID 97 (Q): CA 55.388 55.388 54.869 0.519 RESID 97 (Q): CB 37.524 37.524 32.716 4.808 RESID 97 (Q): H 9.566 9.566 8.713 0.853 RESID 98 (Y): N 122.246 122.246 118.176 4.070 RESID 98 (Y): C 173.409 173.409 175.922 -2.513 RESID 98 (Y): CA 55.655 55.655 54.822 0.833 RESID 98 (Y): CB 43.208 43.208 41.161 2.047 RESID 98 (Y): H 9.053 9.053 8.990 0.063 RESID 99 (Y): N 126.872 126.872 119.091 7.781 RESID 99 (Y): C 175.310 175.310 173.827 1.483 RESID 99 (Y): CA 54.756 54.756 54.058 0.698 RESID 99 (Y): CB 39.635 39.635 38.093 1.542 RESID 99 (Y): H 8.344 8.344 7.973 0.371 RESID 100 (P): C 178.304 178.304 177.740 0.564 RESID 100 (P): CA 65.410 65.410 64.537 0.873 RESID 100 (P): CB 33.107 33.107 32.303 0.804 RESID 101 (M): N 114.703 114.703 115.779 -1.076 RESID 101 (M): C 178.218 178.218 176.708 1.510 RESID 101 (M): CA 54.147 54.147 55.871 -1.724 RESID 101 (M): CB 30.956 30.956 32.139 -1.183 RESID 101 (M): H 9.432 9.432 7.829 1.603 RESID 102 (G): N 117.671 117.671 108.542 9.129 RESID 102 (G): C 175.611 175.611 174.501 1.110 RESID 102 (G): CA 47.452 47.452 45.855 1.597 RESID 102 (G): H 8.671 8.671 8.109 0.562 RESID 103 (G): N 111.298 111.298 111.062 0.236 RESID 103 (G): C 174.054 174.054 173.792 0.262 RESID 103 (G): CA 46.820 46.820 44.992 1.828 RESID 103 (G): H 9.436 9.436 8.406 1.030 RESID 104 (T): N 109.330 109.330 114.372 -5.042 RESID 104 (T): C 174.248 174.248 174.092 0.156 RESID 104 (T): CA 61.454 61.454 60.629 0.825 RESID 104 (T): CB 72.711 72.711 70.170 2.541 RESID 104 (T): H 7.321 7.321 7.738 -0.417 RESID 105 (N): C 175.032 175.032 174.940 0.092 RESID 105 (N): CA 53.413 53.413 53.649 -0.236 RESID 105 (N): CB 38.843 38.843 38.831 0.012 RESID 106 (S): N 113.116 113.116 114.957 -1.841 RESID 106 (S): C 175.961 175.961 174.961 1.000 RESID 106 (S): CA 59.289 59.289 57.845 1.444 RESID 106 (S): CB 65.208 65.208 64.356 0.852 RESID 106 (S): H 7.487 7.487 7.603 -0.116 RESID 107 (A): N 132.317 132.317 127.420 4.897 RESID 107 (A): C 176.554 176.554 177.262 -0.708 RESID 107 (A): CA 54.999 54.999 52.788 2.211 RESID 107 (A): CB 19.530 19.530 19.223 0.307 RESID 107 (A): H 8.891 8.891 8.681 0.210 RESID 108 (F): N 116.265 116.265 118.255 -1.990 RESID 108 (F): C 174.254 174.254 175.350 -1.096 RESID 108 (F): CA 56.664 56.664 58.399 -1.735 RESID 108 (F): CB 41.235 41.235 39.446 1.789 RESID 108 (F): H 7.592 7.592 7.795 -0.203 RESID 109 (Q): N 128.401 128.401 122.879 5.522 RESID 109 (Q): C 172.298 172.298 173.883 -1.585 RESID 109 (Q): CA 52.937 52.937 52.916 0.021 RESID 109 (Q): CB 29.980 29.980 30.679 -0.699 RESID 109 (Q): H 9.095 9.095 8.481 0.614 RESID 110 (P): C 175.005 175.005 175.727 -0.722 RESID 110 (P): CA 62.224 62.224 62.667 -0.443 RESID 110 (P): CB 34.129 34.129 32.583 1.546 RESID 111 (Y): N 115.731 115.731 118.945 -3.214 RESID 111 (Y): C 173.783 173.783 174.851 -1.068 RESID 111 (Y): CA 57.072 57.072 57.242 -0.170 RESID 111 (Y): CB 39.435 39.435 43.296 -3.861 RESID 111 (Y): H 8.510 8.510 9.022 -0.512 RESID 112 (G): N 103.737 103.737 108.756 -5.019 RESID 112 (G): C 172.014 172.014 172.480 -0.466 RESID 112 (G): CA 44.644 44.644 44.553 0.091 RESID 112 (G): H 8.149 8.149 8.672 -0.523 RESID 113 (G): N 108.372 108.372 109.699 -1.327 RESID 113 (G): C 171.486 171.486 172.193 -0.707 RESID 113 (G): CA 46.840 46.840 45.730 1.110 RESID 113 (G): H 9.028 9.028 8.462 0.566 RESID 114 (L): N 120.469 120.469 119.293 1.176 RESID 114 (L): C 175.878 175.878 175.663 0.215 RESID 114 (L): CA 54.611 54.611 52.738 1.873 RESID 114 (L): CB 48.977 48.977 46.505 2.472 RESID 114 (L): H 8.741 8.741 7.782 0.959 RESID 115 (G): N 111.145 111.145 105.885 5.260 RESID 115 (G): C 171.336 171.336 172.162 -0.826 RESID 115 (G): CA 47.855 47.855 45.978 1.877 RESID 115 (G): H 8.952 8.952 8.601 0.351 RESID 116 (V): N 118.641 118.641 114.672 3.969 RESID 116 (V): C 172.617 172.617 173.350 -0.733 RESID 116 (V): CA 60.716 60.716 59.471 1.245 RESID 116 (V): CB 37.372 37.372 35.015 2.357 RESID 116 (V): H 8.844 8.844 8.403 0.441 RESID 117 (N): N 123.839 123.839 120.854 2.985 RESID 117 (N): C 171.105 171.105 173.508 -2.403 RESID 117 (N): CA 52.942 52.942 52.328 0.614 RESID 117 (N): CB 44.578 44.578 41.543 3.035 RESID 117 (N): H 9.647 9.647 8.860 0.787 RESID 118 (Y): N 125.160 125.160 125.773 -0.613 RESID 118 (Y): C 174.349 174.349 174.812 -0.463 RESID 118 (Y): CA 56.557 56.557 57.510 -0.952 RESID 118 (Y): CB 42.564 42.564 41.807 0.756 RESID 118 (Y): H 8.989 8.989 8.131 0.858 RESID 119 (T): N 124.319 124.319 119.543 4.776 RESID 119 (T): C 171.231 171.231 173.608 -2.377 RESID 119 (T): CA 62.951 62.951 61.115 1.836 RESID 119 (T): CB 72.427 72.427 69.599 2.828 RESID 119 (T): H 8.806 8.806 8.593 0.213 RESID 120 (T): N 119.978 119.978 122.771 -2.793 RESID 120 (T): C 171.174 171.174 173.460 -2.286 RESID 120 (T): CA 59.197 59.197 61.437 -2.240 RESID 120 (T): CB 72.088 72.088 70.569 1.519 RESID 120 (T): H 7.559 7.559 8.475 -0.916 RESID 121 (F): C 175.289 175.289 173.876 1.413 RESID 121 (F): CB 44.369 44.369 40.863 3.506 RESID 122 (F): N 117.578 117.578 120.779 -3.201 RESID 122 (F): C 172.555 172.555 175.928 -3.373 RESID 122 (F): CA 56.884 56.884 57.996 -1.113 RESID 122 (F): CB 40.231 40.231 40.520 -0.289 RESID 122 (F): H 8.541 8.541 8.617 -0.076 RESID 123 (D): N 116.448 116.448 119.856 -3.408 RESID 123 (D): C 175.240 175.240 175.290 -0.050 RESID 123 (D): CA 55.834 55.834 53.624 2.209 RESID 123 (D): CB 39.844 39.844 43.253 -3.409 RESID 123 (D): H 8.940 8.940 8.709 0.231 RESID 124 (E): C 177.545 177.545 176.175 1.370 RESID 124 (E): CA 59.890 59.890 56.658 3.232 RESID 124 (E): CB 29.458 29.458 30.799 -1.341 RESID 125 (D): N 126.424 126.424 121.254 5.170 RESID 125 (D): C 176.191 176.191 177.799 -1.608 RESID 125 (D): CA 54.011 54.011 55.854 -1.843 RESID 125 (D): CB 43.549 43.549 41.368 2.181 RESID 125 (D): H 9.100 9.100 8.667 0.433 RESID 126 (L): N 127.990 127.990 119.904 8.086 RESID 126 (L): C 175.808 175.808 176.117 -0.309 RESID 126 (L): CA 56.268 56.268 56.068 0.200 RESID 126 (L): CB 44.856 44.856 42.031 2.825 RESID 126 (L): H 8.570 8.570 7.754 0.816 RESID 127 (A): N 124.126 124.126 120.596 3.530 RESID 127 (A): C 179.833 179.833 176.258 3.575 RESID 127 (A): CA 52.721 52.721 51.992 0.729 RESID 127 (A): CB 20.059 20.059 19.300 0.759 RESID 127 (A): H 7.885 7.885 7.778 0.107 RESID 129 (N): C 176.927 176.927 176.169 0.758 RESID 129 (N): CB 37.473 37.473 39.174 -1.701 RESID 130 (R): N 117.748 117.748 120.086 -2.338 RESID 130 (R): C 179.430 179.430 178.186 1.244 RESID 130 (R): CA 56.843 56.843 58.384 -1.541 RESID 130 (R): CB 30.326 30.326 29.918 0.408 RESID 130 (R): H 7.435 7.435 8.377 -0.942 RESID 131 (K): N 122.261 122.261 120.996 1.265 RESID 131 (K): C 180.937 180.937 177.380 3.557 RESID 131 (K): CA 60.461 60.461 58.434 2.027 RESID 131 (K): CB 32.911 32.911 31.962 0.949 RESID 131 (K): H 7.945 7.945 8.323 -0.378 RESID 132 (A): N 122.083 122.083 119.832 2.251 RESID 132 (A): C 178.748 178.748 178.026 0.722 RESID 132 (A): CA 55.369 55.369 53.193 2.176 RESID 132 (A): CB 19.129 19.129 18.138 0.991 RESID 132 (A): H 7.770 7.770 8.176 -0.406 RESID 133 (Q): N 116.102 116.102 119.175 -3.073 RESID 133 (Q): C 175.525 175.525 175.859 -0.334 RESID 133 (Q): CA 57.098 57.098 54.946 2.152 RESID 133 (Q): CB 30.355 30.355 28.548 1.807 RESID 133 (Q): H 7.302 7.302 7.560 -0.258 RESID 134 (G): N 104.444 104.444 107.674 -3.230 RESID 134 (G): C 174.460 174.460 174.162 0.298 RESID 134 (G): CA 45.882 45.882 44.972 0.910 RESID 134 (G): H 7.596 7.596 8.148 -0.552 RESID 135 (F): N 119.775 119.775 119.422 0.353 RESID 135 (F): C 174.922 174.922 175.324 -0.402 RESID 135 (F): CA 58.894 58.894 56.446 2.448 RESID 135 (F): CB 40.291 40.291 39.719 0.572 RESID 135 (F): H 7.737 7.737 8.031 -0.294 RESID 136 (S): N 115.673 115.673 118.225 -2.552 RESID 136 (S): C 174.415 174.415 174.790 -0.375 RESID 136 (S): CA 59.679 59.679 59.644 0.035 RESID 136 (S): CB 66.246 66.246 64.326 1.921 RESID 136 (S): H 8.862 8.862 8.557 0.305 RESID 137 (S): N 114.341 114.341 115.178 -0.837 RESID 137 (S): C 172.164 172.164 173.744 -1.580 RESID 137 (S): CA 58.955 58.955 57.752 1.203 RESID 137 (S): CB 65.592 65.592 65.243 0.349 RESID 137 (S): H 7.912 7.912 7.755 0.157 RESID 138 (M): N 120.555 120.555 120.897 -0.342 RESID 138 (M): C 173.189 173.189 176.439 -3.250 RESID 138 (M): CA 55.879 55.879 54.819 1.060 RESID 138 (M): CB 36.962 36.962 32.701 4.261 RESID 138 (M): H 8.461 8.461 8.652 -0.191 RESID 141 (Q): C 176.182 176.182 176.364 -0.182 RESID 141 (Q): CB 31.435 31.435 31.083 0.352 RESID 142 (D): N 124.414 124.414 120.392 4.022 RESID 142 (D): C 175.702 175.702 175.885 -0.183 RESID 142 (D): CA 56.307 56.307 55.808 0.499 RESID 142 (D): CB 41.738 41.738 41.526 0.212 RESID 142 (D): H 8.728 8.728 8.788 -0.060 RESID 143 (S): N 114.920 114.920 111.951 2.969 RESID 143 (S): C 172.289 172.289 172.579 -0.290 RESID 143 (S): CA 57.652 57.652 57.696 -0.044 RESID 143 (S): CB 66.215 66.215 64.061 2.154 RESID 143 (S): H 8.703 8.703 7.955 0.748 RESID 144 (W): N 126.444 126.444 119.764 6.680 RESID 144 (W): C 177.307 177.307 174.998 2.309 RESID 144 (W): CA 56.875 56.875 55.812 1.063 RESID 144 (W): CB 33.364 33.364 29.889 3.475 RESID 144 (W): H 8.101 8.101 7.574 0.527 RESID 145 (G): N 108.757 108.757 106.851 1.906 RESID 145 (G): C 171.985 171.985 172.507 -0.522 RESID 145 (G): CA 46.548 46.548 43.769 2.779 RESID 145 (G): H 8.889 8.889 8.456 0.433 RESID 146 (L): N 121.579 121.579 121.409 0.170 RESID 146 (L): C 174.909 174.909 176.065 -1.156 RESID 146 (L): CA 56.175 56.175 54.688 1.487 RESID 146 (L): CB 45.163 45.163 42.810 2.353 RESID 146 (L): H 9.035 9.035 8.358 0.677 RESID 147 (A): N 121.342 121.342 124.136 -2.794 RESID 147 (A): C 175.588 175.588 176.411 -0.823 RESID 147 (A): CA 50.934 50.934 49.748 1.186 RESID 147 (A): CB 25.105 25.105 22.892 2.213 RESID 147 (A): H 8.123 8.123 8.888 -0.765 RESID 148 (G): N 106.598 106.598 107.416 -0.818 RESID 148 (G): C 171.829 171.829 172.032 -0.203 RESID 148 (G): CA 44.748 44.748 45.286 -0.538 RESID 148 (G): H 9.216 9.216 8.112 1.104 RESID 149 (E): N 122.775 122.775 122.209 0.566 RESID 149 (E): C 174.078 174.078 174.375 -0.297 RESID 149 (E): CA 55.802 55.802 55.510 0.292 RESID 149 (E): CB 38.415 38.415 34.341 4.074 RESID 149 (E): H 8.493 8.493 8.273 0.220 RESID 150 (L): N 126.310 126.310 126.542 -0.232 RESID 150 (L): C 174.309 174.309 174.994 -0.685 RESID 150 (L): CA 54.942 54.942 53.693 1.249 RESID 150 (L): CB 48.491 48.491 45.274 3.217 RESID 150 (L): H 8.580 8.580 8.198 0.382 RESID 151 (G): N 109.909 109.909 113.609 -3.700 RESID 151 (G): C 170.538 170.538 172.005 -1.467 RESID 151 (G): CA 46.620 46.620 46.227 0.393 RESID 151 (G): H 8.115 8.115 9.302 -1.187 RESID 152 (F): N 111.012 111.012 114.879 -3.867 RESID 152 (F): C 171.455 171.455 173.266 -1.811 RESID 152 (F): CA 58.712 58.712 56.227 2.485 RESID 152 (F): CB 42.495 42.495 42.285 0.210 RESID 152 (F): H 8.365 8.365 8.659 -0.294 RESID 153 (D): N 119.057 119.057 122.232 -3.175 RESID 153 (D): C 176.522 176.522 174.972 1.550 RESID 153 (D): CA 53.466 53.466 53.863 -0.397 RESID 153 (D): CB 45.097 45.097 42.790 2.307 RESID 153 (D): H 8.014 8.014 9.136 -1.122 RESID 154 (Y): N 123.640 123.640 127.668 -4.028 RESID 154 (Y): C 175.593 175.593 174.771 0.822 RESID 154 (Y): CA 57.888 57.888 56.665 1.223 RESID 154 (Y): CB 42.822 42.822 38.521 4.301 RESID 154 (Y): H 9.744 9.744 7.975 1.769 RESID 155 (M): N 126.409 126.409 123.171 3.238 RESID 155 (M): C 174.938 174.938 175.239 -0.301 RESID 155 (M): CA 55.410 55.410 55.527 -0.117 RESID 155 (M): CB 29.170 29.170 33.073 -3.903 RESID 155 (M): H 8.659 8.659 7.976 0.683 RESID 156 (L): N 125.396 125.396 124.620 0.776 RESID 156 (L): C 177.567 177.567 177.658 -0.091 RESID 156 (L): CA 56.573 56.573 55.680 0.893 RESID 156 (L): CB 43.912 43.912 43.009 0.903 RESID 156 (L): H 9.232 9.232 8.548 0.684 RESID 157 (N): N 114.903 114.903 114.726 0.177 RESID 157 (N): C 173.568 173.568 175.818 -2.250 RESID 157 (N): CA 53.192 53.192 54.883 -1.691 RESID 157 (N): CB 37.911 37.911 36.913 0.998 RESID 157 (N): H 8.099 8.099 7.984 0.115 RESID 158 (E): N 114.724 114.724 118.322 -3.598 RESID 158 (E): C 176.032 176.032 177.311 -1.279 RESID 158 (E): CA 60.678 60.678 57.907 2.771 RESID 158 (E): CB 30.515 30.515 30.174 0.341 RESID 158 (E): H 8.625 8.625 8.667 -0.042 RESID 159 (H): N 111.022 111.022 115.356 -4.334 RESID 159 (H): C 173.158 173.158 174.451 -1.293 RESID 159 (H): CA 57.436 57.436 56.927 0.509 RESID 159 (H): CB 33.392 33.392 32.670 0.722 RESID 159 (H): H 8.201 8.201 8.122 0.079 RESID 160 (A): N 122.967 122.967 121.124 1.843 RESID 160 (A): C 176.212 176.212 174.670 1.542 RESID 160 (A): CA 52.322 52.322 51.760 0.562 RESID 160 (A): CB 22.426 22.426 20.770 1.656 RESID 160 (A): H 8.389 8.389 7.565 0.824 RESID 161 (L): N 116.648 116.648 115.628 1.020 RESID 161 (L): C 174.922 174.922 175.538 -0.616 RESID 161 (L): CA 54.885 54.885 53.977 0.908 RESID 161 (L): CB 46.495 46.495 44.504 1.991 RESID 161 (L): H 8.616 8.616 8.698 -0.082 RESID 162 (F): N 121.938 121.938 119.423 2.515 RESID 162 (F): C 171.989 171.989 174.868 -2.879 RESID 162 (F): CA 57.018 57.018 57.031 -0.013 RESID 162 (F): CB 44.089 44.089 43.071 1.018 RESID 162 (F): H 9.221 9.221 8.449 0.772 RESID 163 (N): N 127.932 127.932 123.034 4.898 RESID 163 (N): C 171.357 171.357 173.483 -2.126 RESID 163 (N): CA 52.949 52.949 52.658 0.291 RESID 163 (N): CB 47.040 47.040 41.298 5.742 RESID 163 (N): H 7.735 7.735 8.325 -0.590 RESID 164 (M): N 120.121 120.121 126.332 -6.211 RESID 164 (M): C 172.837 172.837 173.432 -0.595 RESID 164 (M): CA 55.914 55.914 53.723 2.191 RESID 164 (M): CB 38.643 38.643 36.388 2.256 RESID 164 (M): H 7.092 7.092 8.702 -1.610 RESID 165 (A): N 120.745 120.745 126.090 -5.345 RESID 165 (A): C 174.047 174.047 174.482 -0.435 RESID 165 (A): CA 52.414 52.414 51.433 0.981 RESID 165 (A): CB 23.143 23.143 22.610 0.533 RESID 165 (A): H 8.370 8.370 8.902 -0.532 RESID 166 (V): N 118.385 118.385 118.945 -0.560 RESID 166 (V): C 172.556 172.556 174.887 -2.331 RESID 166 (V): CA 60.628 60.628 62.089 -1.461 RESID 166 (V): CB 36.127 36.127 32.848 3.279 RESID 166 (V): H 8.723 8.723 8.168 0.555 RESID 167 (W): N 123.258 123.258 129.688 -6.430 RESID 167 (W): C 174.016 174.016 175.142 -1.126 RESID 167 (W): CA 57.604 57.604 55.264 2.340 RESID 167 (W): CB 33.659 33.659 31.066 2.593 RESID 167 (W): H 9.312 9.312 8.508 0.804 RESID 168 (Y): N 121.455 121.455 126.527 -5.072 RESID 168 (Y): C 175.110 175.110 174.097 1.013 RESID 168 (Y): CA 57.186 57.186 56.958 0.228 RESID 168 (Y): CB 42.440 42.440 42.115 0.325 RESID 168 (Y): H 8.398 8.398 8.496 -0.098 RESID 169 (M): N 124.800 124.800 119.801 4.999 RESID 169 (M): C 172.688 172.688 174.432 -1.744 RESID 169 (M): CA 55.640 55.640 54.600 1.040 RESID 169 (M): CB 34.143 34.143 35.530 -1.387 RESID 169 (M): H 8.131 8.131 8.455 -0.324 RESID 170 (D): N 122.780 122.780 123.477 -0.697 RESID 170 (D): C 174.864 174.864 175.215 -0.351 RESID 170 (D): CA 54.883 54.883 53.586 1.297 RESID 170 (D): CB 41.678 41.678 41.012 0.666 RESID 170 (D): H 8.191 8.191 8.446 -0.255 RESID 171 (I): N 127.252 127.252 118.497 8.755 RESID 171 (I): C 174.476 174.476 174.914 -0.438 RESID 171 (I): CA 60.943 60.943 61.580 -0.637 RESID 171 (I): CB 40.521 40.521 38.673 1.848 RESID 171 (I): H 7.805 7.805 8.000 -0.195 RESID 172 (D): N 129.369 129.369 128.181 1.188 RESID 172 (D): C 174.520 174.520 175.083 -0.563 RESID 172 (D): CA 53.801 53.801 54.263 -0.462 RESID 172 (D): CB 43.089 43.089 41.449 1.640 RESID 172 (D): H 8.541 8.541 8.567 -0.026 RESID 173 (T): N 118.920 118.920 115.465 3.455 RESID 173 (T): C 172.170 172.170 173.851 -1.681 RESID 173 (T): CA 60.936 60.936 61.445 -0.509 RESID 173 (T): CB 70.002 70.002 69.867 0.135 RESID 173 (T): H 8.814 8.814 7.934 0.880 RESID 176 (S): C 174.672 174.672 175.485 -0.813 RESID 176 (S): CA 58.834 58.834 58.684 0.150 RESID 176 (S): CB 64.984 64.984 63.103 1.881 RESID 177 (I): N 121.645 121.645 125.226 -3.581 RESID 177 (I): C 174.945 174.945 176.536 -1.591 RESID 177 (I): CA 62.346 62.346 62.288 0.059 RESID 177 (I): CB 40.139 40.139 38.216 1.923 RESID 177 (I): H 7.993 7.993 8.315 -0.322 RESID 178 (N): N 127.223 127.223 119.730 7.493 RESID 178 (N): C 179.120 179.120 175.284 3.836 RESID 178 (N): CA 55.663 55.663 53.038 2.624 RESID 178 (N): CB 41.919 41.919 38.621 3.297 RESID 178 (N): H 7.882 7.882 7.952 -0.070 RESID 182 (A): N 124.095 124.095 122.930 1.165 RESID 182 (A): C 177.680 177.680 175.873 1.807 RESID 182 (A): CA 54.216 54.216 51.649 2.567 RESID 182 (A): CB 19.769 19.769 19.933 -0.164 RESID 182 (A): H 8.100 8.100 7.673 0.427 RESID 183 (L): N 118.394 118.394 121.449 -3.055 RESID 183 (L): C 177.352 177.352 176.752 0.600 RESID 183 (L): CA 55.827 55.827 54.991 0.836 RESID 183 (L): CB 43.184 43.184 43.262 -0.078 RESID 183 (L): H 7.854 7.854 8.382 -0.528 RESID 184 (G): N 107.897 107.897 111.181 -3.284 RESID 184 (G): C 174.288 174.288 173.338 0.950 RESID 184 (G): CA 46.676 46.676 44.930 1.746 RESID 184 (G): H 7.883 7.883 8.097 -0.214 RESID 185 (V): N 118.254 118.254 118.739 -0.485 RESID 185 (V): C 175.475 175.475 175.457 0.018 RESID 185 (V): CA 63.048 63.048 62.296 0.752 RESID 185 (V): CB 33.471 33.471 32.765 0.706 RESID 185 (V): H 7.676 7.676 8.054 -0.378 RESID 186 (N): N 121.756 121.756 120.783 0.973 RESID 186 (N): C 174.724 174.724 175.454 -0.730 RESID 186 (N): CA 54.593 54.593 54.110 0.483 RESID 186 (N): CB 39.898 39.898 38.595 1.303 RESID 186 (N): H 8.331 8.331 8.222 0.109 RESID 187 (K): N 120.959 120.959 124.445 -3.486 RESID 187 (K): C 174.652 174.652 177.237 -2.585 RESID 187 (K): CA 57.198 57.198 56.553 0.645 RESID 187 (K): CB 34.043 34.043 33.435 0.608 RESID 187 (K): H 8.031 8.031 8.457 -0.426 RESID 189 (K): C 176.088 176.088 176.185 -0.097 RESID 189 (K): CA 57.442 57.442 55.578 1.864 RESID 190 (V): N 121.122 121.122 122.299 -1.177 RESID 190 (V): C 175.545 175.545 176.473 -0.928 RESID 190 (V): CA 63.121 63.121 63.350 -0.229 RESID 190 (V): CB 33.948 33.948 32.102 1.846 RESID 190 (V): H 8.067 8.067 8.353 -0.286 RESID 191 (D): N 124.022 124.022 122.009 2.013 RESID 191 (D): C 175.710 175.710 175.473 0.237 RESID 191 (D): CA 55.269 55.269 54.502 0.767 RESID 191 (D): CB 41.978 41.978 40.132 1.846 RESID 191 (D): H 8.282 8.282 8.153 0.129 RESID 192 (V): N 118.928 118.928 125.529 -6.601 RESID 192 (V): C 175.433 175.433 175.676 -0.243 RESID 192 (V): CA 62.820 62.820 62.499 0.321 RESID 192 (V): CB 34.105 34.105 31.518 2.587 RESID 192 (V): H 7.877 7.877 7.825 0.052 RESID 193 (D): N 124.364 124.364 129.111 -4.747 RESID 193 (D): C 176.118 176.118 175.716 0.402 RESID 193 (D): CA 55.211 55.211 54.727 0.484 RESID 193 (D): CB 42.033 42.033 40.631 1.402 RESID 193 (D): H 8.335 8.335 8.412 -0.077 RESID 198 (V): N 126.400 126.400 118.335 8.065 RESID 198 (V): C 174.600 174.600 174.767 -0.167 RESID 198 (V): CA 60.440 60.440 60.811 -0.371 RESID 198 (V): CB 35.100 35.100 33.343 1.757 RESID 198 (V): H 8.474 8.474 7.604 0.870 RESID 199 (Y): N 123.900 123.900 117.860 6.040 RESID 199 (Y): C 173.600 173.600 173.927 -0.327 RESID 199 (Y): CA 55.510 55.510 55.781 -0.271 RESID 199 (Y): CB 40.630 40.630 39.972 0.658 RESID 199 (Y): H 8.748 8.748 7.679 1.069 RESID 200 (M): N 123.700 123.700 122.073 1.627 RESID 200 (M): CA 49.420 49.420 54.381 -4.961 RESID 200 (M): H 9.057 9.057 9.033 0.024 RESID 201 (I): C 174.016 174.016 173.557 0.459 RESID 201 (I): CA 60.474 60.474 59.778 0.696 RESID 201 (I): CB 42.435 42.435 40.968 1.467 RESID 202 (G): N 113.215 113.215 115.045 -1.830 RESID 202 (G): C 170.124 170.124 171.652 -1.528 RESID 202 (G): CA 47.560 47.560 43.741 3.819 RESID 202 (G): H 8.646 8.646 8.537 0.109 RESID 203 (F): N 116.782 116.782 114.722 2.060 RESID 203 (F): C 174.063 174.063 173.477 0.586 RESID 203 (F): CA 56.451 56.451 56.183 0.268 RESID 203 (F): CB 45.699 45.699 41.089 4.610 RESID 203 (F): H 8.482 8.482 7.650 0.832 RESID 204 (G): N 105.936 105.936 109.492 -3.556 RESID 204 (G): C 171.097 171.097 171.674 -0.577 RESID 204 (G): CA 47.474 47.474 44.152 3.322 RESID 204 (G): H 9.003 9.003 8.030 0.973 RESID 205 (Y): N 121.196 121.196 113.053 8.143 RESID 205 (Y): C 172.994 172.994 173.347 -0.353 RESID 205 (Y): CA 57.686 57.686 55.803 1.883 RESID 205 (Y): CB 45.190 45.190 41.282 3.908 RESID 205 (Y): H 9.413 9.413 7.702 1.711 RESID 206 (K): N 126.788 126.788 120.999 5.789 RESID 206 (K): C 174.161 174.161 175.433 -1.272 RESID 206 (K): CA 55.430 55.430 55.635 -0.205 RESID 206 (K): CB 35.425 35.425 33.082 2.343 RESID 206 (K): H 8.364 8.364 8.337 0.027 RESID 207 (F): N 126.168 126.168 123.642 2.526 RESID 207 (F): C 175.094 175.094 175.025 0.069 RESID 207 (F): CA 58.690 58.690 59.025 -0.335 RESID 207 (F): CB 41.663 41.663 40.368 1.295 RESID 207 (F): H 9.308 9.308 8.071 1.237 RESID 208 (L): N 123.199 123.199 123.596 -0.397 RESID 208 (L): C 176.580 176.580 175.654 0.926 RESID 208 (L): CA 55.471 55.471 55.105 0.366 RESID 208 (L): CB 44.713 44.713 44.843 -0.130 RESID 208 (L): H 8.376 8.376 7.882 0.494 RESID 209 (E): N 121.960 121.960 120.561 1.399 RESID 209 (E): C 176.226 176.226 175.615 0.611 RESID 209 (E): CA 57.732 57.732 56.704 1.028 RESID 209 (E): CB 31.453 31.453 31.403 0.050 RESID 209 (E): H 8.500 8.500 8.689 -0.189 N HA C CA CB H RESID 3 (K): 1.716 ----- -0.941 -0.097 -0.753 0.756 RESID 4 (A): -0.624 ----- -0.100 0.391 -0.863 0.262 RESID 5 (G): 2.924 ----- -0.229 0.319 ----- 1.366 RESID 6 (D): 0.805 ----- -0.617 0.884 0.072 0.223 RESID 7 (F): 0.667 ----- -1.044 0.596 3.351 0.198 RESID 8 (I): 10.412 ----- 0.242 2.011 1.672 0.710 RESID 9 (I): 8.224 ----- -0.736 1.135 0.965 0.646 RESID 10 (R): 2.541 ----- -0.516 0.821 -0.270 0.466 RESID 11 (G): -3.682 ----- -1.057 1.400 ----- 1.522 RESID 12 (G): 3.323 ----- -0.950 2.482 ----- 1.260 RESID 13 (F): 2.371 ----- -1.404 0.347 2.705 0.419 RESID 18 (P): ----- ----- -0.204 1.453 0.939 ----- RESID 19 (D): 2.721 ----- -0.116 1.110 1.523 -0.230 RESID 20 (D): 4.235 ----- -0.174 -0.569 0.312 -0.113 RESID 21 (S): 0.729 ----- 0.950 1.833 2.346 0.063 RESID 22 (S): 0.366 ----- 2.561 0.736 0.054 0.478 RESID 23 (S): -0.982 ----- 1.691 0.932 1.357 -0.372 RESID 24 (D): -2.657 ----- 1.184 1.124 -0.418 0.009 RESID 25 (I): -0.365 ----- 1.387 0.902 1.736 -0.366 RESID 26 (K): -1.924 ----- 1.129 1.378 2.056 -0.162 RESID 27 (L): -0.407 ----- 0.037 1.446 -0.875 -0.120 RESID 28 (D): -1.277 ----- -0.796 0.146 0.828 -0.409 RESID 29 (G): 0.832 ----- 0.822 2.324 ----- 0.106 RESID 30 (A): -0.445 ----- 0.628 1.437 1.123 -0.098 RESID 31 (K): -4.821 ----- 0.974 1.038 1.270 -0.583 RESID 32 (Q): 2.588 ----- 0.442 1.563 -0.826 0.284 RESID 33 (R): 1.119 ----- -0.567 0.851 0.502 -0.316 RESID 36 (K): ----- ----- 0.154 0.905 1.045 ----- RESID 37 (A): 5.363 ----- 1.693 0.889 3.072 0.032 RESID 38 (T): 2.759 ----- 1.125 0.972 0.144 0.556 RESID 39 (V): 2.487 ----- 0.617 -0.160 1.883 -0.382 RESID 40 (D): 0.195 ----- 0.562 1.587 1.806 0.090 RESID 41 (S): -5.785 ----- 0.415 0.763 1.520 -0.362 RESID 42 (D): -2.652 ----- 0.135 1.065 -0.084 0.412 RESID 43 (T): ----- ----- 2.311 -0.314 1.401 ----- RESID 44 (Q): 3.216 ----- 1.973 2.013 3.420 0.386 RESID 45 (L): -0.852 ----- -0.372 0.992 0.316 -0.375 RESID 46 (G): 1.310 ----- -0.517 0.412 ----- 0.764 RESID 47 (L): 1.873 ----- 0.335 0.503 2.659 0.205 RESID 48 (T): -7.988 ----- -1.196 -0.829 2.567 0.501 RESID 49 (F): -7.235 ----- -0.711 -1.729 2.671 -0.446 RESID 50 (T): 3.816 ----- -0.290 3.078 3.504 0.350 RESID 51 (Y): 3.410 ----- -0.806 -0.105 1.396 0.844 RESID 52 (M): 4.209 ----- -0.791 -3.925 -3.972 -0.325 RESID 53 (F): -0.043 ----- -1.157 0.831 -3.038 -1.805 RESID 54 (A): 2.704 ----- -3.567 -2.216 4.592 -0.428 RESID 55 (D): -0.168 ----- -0.980 2.049 0.232 -0.236 RESID 56 (K): -8.000 ----- 0.512 0.025 4.903 -1.220 RESID 57 (W): -6.557 ----- -1.426 -1.213 1.631 -1.438 RESID 58 (G): -2.067 ----- 0.441 0.667 ----- 0.300 RESID 59 (V): -7.385 ----- -1.729 -1.501 3.105 0.549 RESID 60 (E): -1.189 ----- -0.164 -0.897 2.620 0.038 RESID 61 (L): 1.763 ----- -0.654 0.773 1.612 0.408 RESID 62 (V): 3.686 ----- 0.384 2.123 3.834 0.903 RESID 63 (A): 1.435 ----- -1.242 -0.022 1.727 0.631 RESID 64 (A): -0.289 ----- -0.842 0.471 3.705 -0.471 RESID 65 (T): -8.467 ----- 3.236 0.298 -0.294 -0.265 RESID 67 (F): 3.590 ----- ----- -0.332 ----- 0.158 RESID 74 (K): ----- ----- 1.111 -0.191 0.701 ----- RESID 75 (G): -0.043 ----- -0.237 2.090 ----- -0.009 RESID 76 (L): -2.265 ----- -1.050 0.852 3.498 -0.810 RESID 79 (G): ----- ----- 0.763 1.952 ----- ----- RESID 80 (L): 7.790 ----- -1.638 -0.467 0.763 1.086 RESID 81 (D): 5.978 ----- 3.619 2.089 -0.918 -0.006 RESID 91 (P): ----- ----- -0.050 -1.143 1.022 ----- RESID 92 (A): 3.847 ----- -0.043 1.071 -0.024 0.873 RESID 93 (T): 0.833 ----- -1.487 0.070 0.358 0.104 RESID 94 (L): 4.534 ----- -0.161 0.137 2.678 0.072 RESID 95 (L): 2.782 ----- 0.750 0.581 -0.506 0.535 RESID 96 (L): 0.159 ----- -0.453 1.859 1.938 -0.331 RESID 97 (Q): -0.851 ----- 0.088 0.519 4.808 0.853 RESID 98 (Y): 4.070 ----- -2.513 0.833 2.047 0.063 RESID 99 (Y): 7.781 ----- 1.483 0.698 1.542 0.371 RESID 100 (P): ----- ----- 0.564 0.873 0.804 ----- RESID 101 (M): -1.076 ----- 1.510 -1.724 -1.183 1.603 RESID 102 (G): 9.129 ----- 1.110 1.597 ----- 0.562 RESID 103 (G): 0.236 ----- 0.262 1.828 ----- 1.030 RESID 104 (T): -5.042 ----- 0.156 0.825 2.541 -0.417 RESID 105 (N): ----- ----- 0.092 -0.236 0.012 ----- RESID 106 (S): -1.841 ----- 1.000 1.444 0.852 -0.116 RESID 107 (A): 4.897 ----- -0.708 2.211 0.307 0.210 RESID 108 (F): -1.990 ----- -1.096 -1.735 1.789 -0.203 RESID 109 (Q): 5.522 ----- -1.585 0.021 -0.699 0.614 RESID 110 (P): ----- ----- -0.722 -0.443 1.546 ----- RESID 111 (Y): -3.214 ----- -1.068 -0.170 -3.861 -0.512 RESID 112 (G): -5.019 ----- -0.466 0.091 ----- -0.523 RESID 113 (G): -1.327 ----- -0.707 1.110 ----- 0.566 RESID 114 (L): 1.176 ----- 0.215 1.873 2.472 0.959 RESID 115 (G): 5.260 ----- -0.826 1.877 ----- 0.351 RESID 116 (V): 3.969 ----- -0.733 1.245 2.357 0.441 RESID 117 (N): 2.985 ----- -2.403 0.614 3.035 0.787 RESID 118 (Y): -0.613 ----- -0.463 -0.952 0.756 0.858 RESID 119 (T): 4.776 ----- -2.377 1.836 2.828 0.213 RESID 120 (T): -2.793 ----- -2.286 -2.240 1.519 -0.916 RESID 121 (F): ----- ----- 1.413 ----- 3.506 ----- RESID 122 (F): -3.201 ----- -3.373 -1.113 -0.289 -0.076 RESID 123 (D): -3.408 ----- -0.050 2.209 -3.409 0.231 RESID 124 (E): ----- ----- 1.370 3.232 -1.341 ----- RESID 125 (D): 5.170 ----- -1.608 -1.843 2.181 0.433 RESID 126 (L): 8.086 ----- -0.309 0.200 2.825 0.816 RESID 127 (A): 3.530 ----- 3.575 0.729 0.759 0.107 RESID 129 (N): ----- ----- 0.758 ----- -1.701 ----- RESID 130 (R): -2.338 ----- 1.244 -1.541 0.408 -0.942 RESID 131 (K): 1.265 ----- 3.557 2.027 0.949 -0.378 RESID 132 (A): 2.251 ----- 0.722 2.176 0.991 -0.406 RESID 133 (Q): -3.073 ----- -0.334 2.152 1.807 -0.258 RESID 134 (G): -3.230 ----- 0.298 0.910 ----- -0.552 RESID 135 (F): 0.353 ----- -0.402 2.448 0.572 -0.294 RESID 136 (S): -2.552 ----- -0.375 0.035 1.921 0.305 RESID 137 (S): -0.837 ----- -1.580 1.203 0.349 0.157 RESID 138 (M): -0.342 ----- -3.250 1.060 4.261 -0.191 RESID 141 (Q): ----- ----- -0.182 ----- 0.352 ----- RESID 142 (D): 4.022 ----- -0.183 0.499 0.212 -0.060 RESID 143 (S): 2.969 ----- -0.290 -0.044 2.154 0.748 RESID 144 (W): 6.680 ----- 2.309 1.063 3.475 0.527 RESID 145 (G): 1.906 ----- -0.522 2.779 ----- 0.433 RESID 146 (L): 0.170 ----- -1.156 1.487 2.353 0.677 RESID 147 (A): -2.794 ----- -0.823 1.186 2.213 -0.765 RESID 148 (G): -0.818 ----- -0.203 -0.538 ----- 1.104 RESID 149 (E): 0.566 ----- -0.297 0.292 4.074 0.220 RESID 150 (L): -0.232 ----- -0.685 1.249 3.217 0.382 RESID 151 (G): -3.700 ----- -1.467 0.393 ----- -1.187 RESID 152 (F): -3.867 ----- -1.811 2.485 0.210 -0.294 RESID 153 (D): -3.175 ----- 1.550 -0.397 2.307 -1.122 RESID 154 (Y): -4.028 ----- 0.822 1.223 4.301 1.769 RESID 155 (M): 3.238 ----- -0.301 -0.117 -3.903 0.683 RESID 156 (L): 0.776 ----- -0.091 0.893 0.903 0.684 RESID 157 (N): 0.177 ----- -2.250 -1.691 0.998 0.115 RESID 158 (E): -3.598 ----- -1.279 2.771 0.341 -0.042 RESID 159 (H): -4.334 ----- -1.293 0.509 0.722 0.079 RESID 160 (A): 1.843 ----- 1.542 0.562 1.656 0.824 RESID 161 (L): 1.020 ----- -0.616 0.908 1.991 -0.082 RESID 162 (F): 2.515 ----- -2.879 -0.013 1.018 0.772 RESID 163 (N): 4.898 ----- -2.126 0.291 5.742 -0.590 RESID 164 (M): -6.211 ----- -0.595 2.191 2.256 -1.610 RESID 165 (A): -5.345 ----- -0.435 0.981 0.533 -0.532 RESID 166 (V): -0.560 ----- -2.331 -1.461 3.279 0.555 RESID 167 (W): -6.430 ----- -1.126 2.340 2.593 0.804 RESID 168 (Y): -5.072 ----- 1.013 0.228 0.325 -0.098 RESID 169 (M): 4.999 ----- -1.744 1.040 -1.387 -0.324 RESID 170 (D): -0.697 ----- -0.351 1.297 0.666 -0.255 RESID 171 (I): 8.755 ----- -0.438 -0.637 1.848 -0.195 RESID 172 (D): 1.188 ----- -0.563 -0.462 1.640 -0.026 RESID 173 (T): 3.455 ----- -1.681 -0.509 0.135 0.880 RESID 176 (S): ----- ----- -0.813 0.150 1.881 ----- RESID 177 (I): -3.581 ----- -1.591 0.059 1.923 -0.322 RESID 178 (N): 7.493 ----- 3.836 2.624 3.297 -0.070 RESID 182 (A): 1.165 ----- 1.807 2.567 -0.164 0.427 RESID 183 (L): -3.055 ----- 0.600 0.836 -0.078 -0.528 RESID 184 (G): -3.284 ----- 0.950 1.746 ----- -0.214 RESID 185 (V): -0.485 ----- 0.018 0.752 0.706 -0.378 RESID 186 (N): 0.973 ----- -0.730 0.483 1.303 0.109 RESID 187 (K): -3.486 ----- -2.585 0.645 0.608 -0.426 RESID 189 (K): ----- ----- -0.097 1.864 ----- ----- RESID 190 (V): -1.177 ----- -0.928 -0.229 1.846 -0.286 RESID 191 (D): 2.013 ----- 0.237 0.767 1.846 0.129 RESID 192 (V): -6.601 ----- -0.243 0.321 2.587 0.052 RESID 193 (D): -4.747 ----- 0.402 0.484 1.402 -0.077 RESID 198 (V): 8.065 ----- -0.167 -0.371 1.757 0.870 RESID 199 (Y): 6.040 ----- -0.327 -0.271 0.658 1.069 RESID 200 (M): 1.627 ----- ----- -4.961 ----- 0.024 RESID 201 (I): ----- ----- 0.459 0.696 1.467 ----- RESID 202 (G): -1.830 ----- -1.528 3.819 ----- 0.109 RESID 203 (F): 2.060 ----- 0.586 0.268 4.610 0.832 RESID 204 (G): -3.556 ----- -0.577 3.322 ----- 0.973 RESID 205 (Y): 8.143 ----- -0.353 1.883 3.908 1.711 RESID 206 (K): 5.789 ----- -1.272 -0.205 2.343 0.027 RESID 207 (F): 2.526 ----- 0.069 -0.335 1.295 1.237 RESID 208 (L): -0.397 ----- 0.926 0.366 -0.130 0.494 RESID 209 (E): 1.399 ----- 0.611 1.028 0.050 -0.189 DATA CS_STAT_INFO N RMS: 3.940 ppm Count: 154 Average Difference: -0.495 +/- 3.921 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.311 ppm Count: 169 Average Difference: 0.172 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 1.431 ppm Count: 168 Average Difference: -0.640 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 2.149 ppm Count: 148 Average Difference: -1.316 +/- 1.705 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 154 Average Difference: -0.145 +/- 0.625 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 173.931 1.462 RESID 2 (H): CA 53.804 53.804 55.605 -1.801 RESID 2 (H): CB 30.780 30.780 29.757 1.023 RESID 3 (K): N 121.908 121.908 123.166 -1.258 RESID 3 (K): C 173.475 173.475 174.271 -0.796 RESID 3 (K): CA 55.027 55.027 55.685 -0.658 RESID 3 (K): CB 35.200 35.200 36.454 -1.254 RESID 3 (K): H 8.608 8.608 7.962 0.646 RESID 4 (A): N 120.771 120.771 122.100 -1.329 RESID 4 (A): C 178.118 178.118 178.321 -0.203 RESID 4 (A): CA 53.439 53.439 52.959 0.480 RESID 4 (A): CB 18.049 18.049 18.428 -0.379 RESID 4 (A): H 8.581 8.581 8.377 0.204 RESID 5 (G): N 112.807 112.807 111.921 0.886 RESID 5 (G): C 173.788 173.788 173.446 0.342 RESID 5 (G): CA 44.820 44.820 44.492 0.328 RESID 5 (G): H 9.170 9.170 8.000 1.170 RESID 6 (D): N 121.504 121.504 122.675 -1.171 RESID 6 (D): C 174.307 174.307 174.261 0.046 RESID 6 (D): CA 55.818 55.818 54.250 1.568 RESID 6 (D): CB 41.575 41.575 41.740 -0.165 RESID 6 (D): H 7.619 7.619 7.332 0.287 RESID 7 (F): N 121.212 121.212 124.811 -3.599 RESID 7 (F): C 174.030 174.030 174.109 -0.079 RESID 7 (F): CA 56.601 56.601 58.633 -2.031 RESID 7 (F): CB 43.076 43.076 40.166 2.910 RESID 7 (F): H 8.285 8.285 8.738 -0.453 RESID 8 (I): N 128.185 128.185 127.183 1.002 RESID 8 (I): C 173.961 173.961 174.338 -0.377 RESID 8 (I): CA 61.723 61.723 59.002 2.721 RESID 8 (I): CB 43.669 43.669 40.330 3.339 RESID 8 (I): H 9.245 9.245 8.239 1.006 RESID 9 (I): N 125.624 125.624 127.373 -1.749 RESID 9 (I): C 173.731 173.731 173.652 0.079 RESID 9 (I): CA 60.290 60.290 59.728 0.562 RESID 9 (I): CB 42.091 42.091 41.194 0.897 RESID 9 (I): H 8.628 8.628 8.843 -0.215 RESID 10 (R): N 125.025 125.025 125.768 -0.743 RESID 10 (R): C 175.074 175.074 174.462 0.612 RESID 10 (R): CA 54.494 54.494 54.209 0.285 RESID 10 (R): CB 32.772 32.772 34.771 -1.999 RESID 10 (R): H 9.225 9.225 9.028 0.197 RESID 11 (G): N 106.141 106.141 111.023 -4.882 RESID 11 (G): C 171.959 171.959 172.149 -0.190 RESID 11 (G): CA 45.207 45.207 46.000 -0.793 RESID 11 (G): H 8.885 8.885 8.800 0.085 RESID 12 (G): N 107.818 107.818 107.954 -0.136 RESID 12 (G): C 171.465 171.465 171.615 -0.150 RESID 12 (G): CA 47.313 47.313 43.994 3.319 RESID 12 (G): H 8.433 8.433 7.872 0.561 RESID 13 (F): N 120.233 120.233 119.847 0.386 RESID 13 (F): C 174.056 174.056 175.218 -1.162 RESID 13 (F): CA 57.151 57.151 57.524 -0.373 RESID 13 (F): CB 41.625 41.625 41.547 0.078 RESID 13 (F): H 8.606 8.606 8.710 -0.104 RESID 18 (P): C 176.552 176.552 176.931 -0.379 RESID 18 (P): CA 64.091 64.091 62.931 1.160 RESID 18 (P): CB 33.649 33.649 32.618 1.031 RESID 19 (D): N 121.094 121.094 117.635 3.459 RESID 19 (D): C 176.047 176.047 175.569 0.478 RESID 19 (D): CA 55.274 55.274 55.583 -0.309 RESID 19 (D): CB 42.043 42.043 39.798 2.245 RESID 19 (D): H 8.372 8.372 8.712 -0.340 RESID 20 (D): N 123.179 123.179 117.254 5.925 RESID 20 (D): C 176.790 176.790 176.769 0.021 RESID 20 (D): CA 55.095 55.095 55.157 -0.062 RESID 20 (D): CB 41.834 41.834 41.603 0.231 RESID 20 (D): H 8.357 8.357 8.741 -0.384 RESID 21 (S): N 117.319 117.319 114.345 2.974 RESID 21 (S): C 175.218 175.218 174.911 0.307 RESID 21 (S): CA 60.134 60.134 58.132 2.002 RESID 21 (S): CB 64.701 64.701 64.283 0.418 RESID 21 (S): H 8.398 8.398 7.933 0.465 RESID 22 (S): N 117.994 117.994 118.017 -0.023 RESID 22 (S): C 174.877 174.877 173.606 1.271 RESID 22 (S): CA 59.839 59.839 60.613 -0.774 RESID 22 (S): CB 64.669 64.669 62.415 2.254 RESID 22 (S): H 8.314 8.314 8.637 -0.323 RESID 23 (S): N 117.809 117.809 117.524 0.285 RESID 23 (S): C 174.298 174.298 172.993 1.305 RESID 23 (S): CA 59.629 59.629 57.349 2.280 RESID 23 (S): CB 64.802 64.802 65.384 -0.582 RESID 23 (S): H 8.143 8.143 8.115 0.028 RESID 24 (D): N 122.829 122.829 119.768 3.061 RESID 24 (D): C 176.250 176.250 177.177 -0.927 RESID 24 (D): CA 55.493 55.493 53.420 2.073 RESID 24 (D): CB 41.841 41.841 41.849 -0.008 RESID 24 (D): H 8.234 8.234 8.446 -0.212 RESID 25 (I): N 120.717 120.717 120.004 0.713 RESID 25 (I): C 176.204 176.204 175.821 0.383 RESID 25 (I): CA 62.556 62.556 62.996 -0.440 RESID 25 (I): CB 39.668 39.668 38.421 1.247 RESID 25 (I): H 7.884 7.884 8.164 -0.280 RESID 26 (K): N 124.527 124.527 120.536 3.991 RESID 26 (K): C 176.616 176.616 176.478 0.138 RESID 26 (K): CA 57.192 57.192 55.566 1.626 RESID 26 (K): CB 33.809 33.809 31.328 2.481 RESID 26 (K): H 8.164 8.164 8.046 0.118 RESID 27 (L): N 123.292 123.292 123.855 -0.563 RESID 27 (L): C 177.077 177.077 176.545 0.532 RESID 27 (L): CA 56.173 56.173 55.606 0.567 RESID 27 (L): CB 43.317 43.317 42.587 0.730 RESID 27 (L): H 8.100 8.100 8.685 -0.585 RESID 28 (D): N 121.059 121.059 117.422 3.637 RESID 28 (D): C 176.929 176.929 176.362 0.567 RESID 28 (D): CA 55.348 55.348 54.205 1.143 RESID 28 (D): CB 42.075 42.075 42.239 -0.164 RESID 28 (D): H 8.209 8.209 7.927 0.282 RESID 29 (G): N 110.032 110.032 109.343 0.689 RESID 29 (G): C 174.364 174.364 173.033 1.331 RESID 29 (G): CA 46.878 46.878 45.150 1.728 RESID 29 (G): H 8.274 8.274 8.617 -0.343 RESID 30 (A): N 124.102 124.102 122.595 1.507 RESID 30 (A): C 178.005 178.005 176.919 1.086 RESID 30 (A): CA 53.824 53.824 52.279 1.545 RESID 30 (A): CB 20.127 20.127 19.778 0.349 RESID 30 (A): H 8.085 8.085 8.099 -0.014 RESID 31 (K): N 119.810 119.810 119.411 0.399 RESID 31 (K): C 176.650 176.650 175.217 1.433 RESID 31 (K): CA 57.472 57.472 56.673 0.799 RESID 31 (K): CB 33.948 33.948 31.616 2.332 RESID 31 (K): H 8.075 8.075 8.341 -0.266 RESID 32 (Q): N 121.045 121.045 119.395 1.650 RESID 32 (Q): C 175.862 175.862 175.829 0.033 RESID 32 (Q): CA 56.939 56.939 55.531 1.408 RESID 32 (Q): CB 30.194 30.194 28.960 1.234 RESID 32 (Q): H 8.182 8.182 8.345 -0.163 RESID 33 (R): N 122.683 122.683 123.827 -1.144 RESID 33 (R): C 176.492 176.492 177.059 -0.567 RESID 33 (R): CA 57.082 57.082 56.420 0.662 RESID 33 (R): CB 31.952 31.952 30.798 1.154 RESID 33 (R): H 8.288 8.288 8.792 -0.504 RESID 36 (K): C 176.028 176.028 175.598 0.430 RESID 36 (K): CA 57.223 57.223 56.005 1.218 RESID 36 (K): CB 34.262 34.262 35.047 -0.784 RESID 37 (A): N 125.793 125.793 126.427 -0.634 RESID 37 (A): C 177.567 177.567 176.622 0.945 RESID 37 (A): CA 53.568 53.568 51.899 1.669 RESID 37 (A): CB 20.408 20.408 19.246 1.162 RESID 37 (A): H 8.329 8.329 8.294 0.035 RESID 38 (T): N 113.398 113.398 114.672 -1.274 RESID 38 (T): C 174.556 174.556 174.199 0.357 RESID 38 (T): CA 62.551 62.551 61.812 0.739 RESID 38 (T): CB 71.054 71.054 70.231 0.823 RESID 38 (T): H 8.007 8.007 8.139 -0.132 RESID 39 (V): N 120.865 120.865 121.348 -0.483 RESID 39 (V): C 175.523 175.523 176.527 -1.004 RESID 39 (V): CA 63.100 63.100 62.582 0.518 RESID 39 (V): CB 34.044 34.044 32.850 1.194 RESID 39 (V): H 8.043 8.043 8.300 -0.257 RESID 40 (D): N 124.053 124.053 116.603 7.450 RESID 40 (D): C 176.132 176.132 176.678 -0.546 RESID 40 (D): CA 55.281 55.281 54.722 0.559 RESID 40 (D): CB 42.219 42.219 41.653 0.566 RESID 40 (D): H 8.333 8.333 8.276 0.057 RESID 41 (S): N 115.655 115.655 114.571 1.084 RESID 41 (S): C 174.147 174.147 172.945 1.202 RESID 41 (S): CA 59.367 59.367 58.712 0.654 RESID 41 (S): CB 65.027 65.027 64.616 0.411 RESID 41 (S): H 8.142 8.142 7.840 0.302 RESID 42 (D): N 123.005 123.005 121.598 1.407 RESID 42 (D): C 176.578 176.578 174.718 1.860 RESID 42 (D): CA 55.439 55.439 54.845 0.594 RESID 42 (D): CB 42.404 42.404 41.078 1.327 RESID 42 (D): H 8.433 8.433 8.183 0.250 RESID 43 (T): C 176.244 176.244 174.131 2.113 RESID 43 (T): CA 62.772 62.772 61.408 1.363 RESID 43 (T): CB 71.018 71.018 69.900 1.118 RESID 44 (Q): N 123.824 123.824 122.037 1.787 RESID 44 (Q): C 177.061 177.061 174.770 2.291 RESID 44 (Q): CA 57.279 57.279 55.411 1.868 RESID 44 (Q): CB 33.662 33.662 29.482 4.180 RESID 44 (Q): H 8.270 8.270 7.779 0.491 RESID 45 (L): N 122.159 122.159 128.419 -6.260 RESID 45 (L): C 176.419 176.419 176.465 -0.046 RESID 45 (L): CA 56.118 56.118 54.646 1.472 RESID 45 (L): CB 42.621 42.621 42.751 -0.130 RESID 45 (L): H 7.940 7.940 8.156 -0.216 RESID 46 (G): N 107.861 107.861 113.944 -6.083 RESID 46 (G): C 171.538 171.538 172.488 -0.950 RESID 46 (G): CA 44.775 44.775 44.171 0.604 RESID 46 (G): H 8.566 8.566 7.972 0.594 RESID 47 (L): N 122.959 122.959 125.453 -2.494 RESID 47 (L): C 175.422 175.422 175.945 -0.523 RESID 47 (L): CA 54.331 54.331 54.289 0.042 RESID 47 (L): CB 48.343 48.343 43.962 4.381 RESID 47 (L): H 8.457 8.457 7.888 0.569 RESID 48 (T): N 112.144 112.144 119.585 -7.441 RESID 48 (T): C 172.347 172.347 173.184 -0.837 RESID 48 (T): CA 59.573 59.573 61.016 -1.443 RESID 48 (T): CB 72.843 72.843 71.341 1.502 RESID 48 (T): H 8.814 8.814 9.052 -0.238 RESID 49 (F): N 118.787 118.787 125.437 -6.650 RESID 49 (F): C 174.623 174.623 174.794 -0.171 RESID 49 (F): CA 55.737 55.737 57.935 -2.198 RESID 49 (F): CB 42.986 42.986 41.728 1.258 RESID 49 (F): H 8.455 8.455 9.289 -0.834 RESID 50 (T): N 121.279 121.279 120.866 0.413 RESID 50 (T): C 173.272 173.272 173.056 0.216 RESID 50 (T): CA 63.315 63.315 60.188 3.127 RESID 50 (T): CB 74.327 74.327 70.196 4.131 RESID 50 (T): H 9.372 9.372 9.045 0.327 RESID 51 (Y): N 126.005 126.005 130.840 -4.835 RESID 51 (Y): C 174.837 174.837 174.055 0.782 RESID 51 (Y): CA 56.860 56.860 58.317 -1.457 RESID 51 (Y): CB 42.447 42.447 39.378 3.069 RESID 51 (Y): H 9.157 9.157 8.342 0.815 RESID 52 (M): N 127.601 127.601 126.020 1.581 RESID 52 (M): C 174.466 174.466 174.761 -0.295 RESID 52 (M): CA 53.171 53.171 55.102 -1.931 RESID 52 (M): CB 29.467 29.467 32.178 -2.711 RESID 52 (M): H 7.998 7.998 8.398 -0.400 RESID 53 (F): N 123.918 123.918 125.859 -1.941 RESID 53 (F): C 173.685 173.685 175.600 -1.915 RESID 53 (F): CA 57.614 57.614 56.968 0.646 RESID 53 (F): CB 40.111 40.111 42.309 -2.198 RESID 53 (F): H 7.762 7.762 9.179 -1.417 RESID 54 (A): N 125.892 125.892 123.560 2.332 RESID 54 (A): C 174.976 174.976 178.187 -3.211 RESID 54 (A): CA 51.443 51.443 53.945 -2.502 RESID 54 (A): CB 23.534 23.534 19.167 4.367 RESID 54 (A): H 8.396 8.396 8.920 -0.524 RESID 55 (D): N 118.951 118.951 120.110 -1.159 RESID 55 (D): C 174.777 174.777 176.060 -1.283 RESID 55 (D): CA 59.139 59.139 56.897 2.243 RESID 55 (D): CB 40.948 40.948 39.889 1.059 RESID 55 (D): H 8.632 8.632 9.085 -0.453 RESID 56 (K): N 106.363 106.363 117.847 -11.484 RESID 56 (K): C 174.930 174.930 174.887 0.043 RESID 56 (K): CA 55.870 55.870 56.177 -0.307 RESID 56 (K): CB 35.437 35.437 33.002 2.435 RESID 56 (K): H 7.300 7.300 8.592 -1.292 RESID 57 (W): N 115.784 115.784 122.240 -6.456 RESID 57 (W): C 173.960 173.960 175.503 -1.543 RESID 57 (W): CA 55.957 55.957 56.537 -0.580 RESID 57 (W): CB 35.176 35.176 32.690 2.486 RESID 57 (W): H 6.612 6.612 8.125 -1.513 RESID 58 (G): N 107.657 107.657 104.909 2.748 RESID 58 (G): C 172.720 172.720 171.422 1.298 RESID 58 (G): CA 45.784 45.784 45.346 0.438 RESID 58 (G): H 9.271 9.271 7.104 2.167 RESID 59 (V): N 118.434 118.434 116.311 2.123 RESID 59 (V): C 172.973 172.973 175.003 -2.030 RESID 59 (V): CA 60.638 60.638 60.407 0.230 RESID 59 (V): CB 36.036 36.036 33.239 2.797 RESID 59 (V): H 9.080 9.080 7.887 1.193 RESID 60 (E): N 127.915 127.915 128.144 -0.229 RESID 60 (E): C 174.464 174.464 174.554 -0.090 RESID 60 (E): CA 53.751 53.751 55.157 -1.406 RESID 60 (E): CB 36.042 36.042 32.685 3.357 RESID 60 (E): H 9.431 9.431 9.219 0.212 RESID 61 (L): N 127.764 127.764 128.206 -0.442 RESID 61 (L): C 174.746 174.746 174.562 0.184 RESID 61 (L): CA 53.991 53.991 54.190 -0.199 RESID 61 (L): CB 46.880 46.880 45.564 1.316 RESID 61 (L): H 8.730 8.730 8.934 -0.204 RESID 62 (V): N 126.465 126.465 127.177 -0.712 RESID 62 (V): C 174.453 174.453 173.599 0.854 RESID 62 (V): CA 62.285 62.285 60.527 1.758 RESID 62 (V): CB 35.086 35.086 34.133 0.953 RESID 62 (V): H 9.068 9.068 8.341 0.727 RESID 63 (A): N 130.444 130.444 127.646 2.798 RESID 63 (A): C 174.030 174.030 174.981 -0.951 RESID 63 (A): CA 51.250 51.250 52.181 -0.931 RESID 63 (A): CB 23.503 23.503 22.010 1.493 RESID 63 (A): H 9.124 9.124 8.863 0.261 RESID 64 (A): N 121.285 121.285 124.340 -3.055 RESID 64 (A): C 176.843 176.843 177.306 -0.463 RESID 64 (A): CA 52.170 52.170 50.934 1.236 RESID 64 (A): CB 23.172 23.172 20.300 2.872 RESID 64 (A): H 7.995 7.995 8.349 -0.354 RESID 65 (T): N 109.734 109.734 117.264 -7.530 RESID 65 (T): C 176.739 176.739 173.407 3.332 RESID 65 (T): CA 61.660 61.660 60.448 1.212 RESID 65 (T): CB 68.341 68.341 69.103 -0.761 RESID 65 (T): H 8.108 8.108 8.403 -0.295 RESID 67 (F): N 123.676 123.676 120.622 3.054 RESID 67 (F): CA 56.849 56.849 59.382 -2.533 RESID 67 (F): H 8.382 8.382 8.414 -0.032 RESID 74 (K): C 177.704 177.704 177.142 0.562 RESID 74 (K): CA 56.028 56.028 56.317 -0.289 RESID 74 (K): CB 34.062 34.062 33.571 0.491 RESID 75 (G): N 108.841 108.841 109.591 -0.750 RESID 75 (G): C 174.405 174.405 173.371 1.034 RESID 75 (G): CA 46.712 46.712 44.608 2.104 RESID 75 (G): H 8.069 8.069 7.921 0.148 RESID 76 (L): N 120.093 120.093 121.215 -1.122 RESID 76 (L): C 176.997 176.997 176.671 0.326 RESID 76 (L): CA 56.180 56.180 54.847 1.333 RESID 76 (L): CB 45.997 45.997 44.682 1.315 RESID 76 (L): H 7.623 7.623 8.137 -0.514 RESID 79 (G): C 175.675 175.675 173.321 2.354 RESID 79 (G): CA 47.099 47.099 44.692 2.407 RESID 80 (L): N 130.062 130.062 120.908 9.154 RESID 80 (L): C 176.062 176.062 176.040 0.022 RESID 80 (L): CA 55.404 55.404 54.147 1.257 RESID 80 (L): CB 43.006 43.006 43.863 -0.857 RESID 80 (L): H 9.441 9.441 7.610 1.831 RESID 81 (D): N 124.816 124.816 125.102 -0.286 RESID 81 (D): C 178.992 178.992 176.578 2.414 RESID 81 (D): CA 55.769 55.769 55.003 0.766 RESID 81 (D): CB 41.947 41.947 40.713 1.234 RESID 81 (D): H 7.854 7.854 8.743 -0.889 RESID 91 (P): C 175.297 175.297 176.059 -0.762 RESID 91 (P): CA 61.833 61.833 63.148 -1.315 RESID 91 (P): CB 33.531 33.531 32.462 1.069 RESID 92 (A): N 123.521 123.521 124.148 -0.627 RESID 92 (A): C 175.643 175.643 175.533 0.110 RESID 92 (A): CA 52.675 52.675 52.009 0.666 RESID 92 (A): CB 22.725 22.725 22.713 0.012 RESID 92 (A): H 8.829 8.829 8.798 0.031 RESID 93 (T): N 117.599 117.599 118.106 -0.507 RESID 93 (T): C 171.440 171.440 173.060 -1.620 RESID 93 (T): CA 62.066 62.066 62.349 -0.283 RESID 93 (T): CB 72.352 72.352 71.842 0.510 RESID 93 (T): H 8.237 8.237 8.209 0.028 RESID 94 (L): N 129.530 129.530 128.025 1.505 RESID 94 (L): C 174.995 174.995 174.039 0.956 RESID 94 (L): CA 54.194 54.194 53.224 0.970 RESID 94 (L): CB 47.165 47.165 46.239 0.926 RESID 94 (L): H 8.732 8.732 8.196 0.536 RESID 95 (L): N 124.181 124.181 118.134 6.047 RESID 95 (L): C 175.270 175.270 173.985 1.285 RESID 95 (L): CA 55.533 55.533 54.666 0.867 RESID 95 (L): CB 46.672 46.672 45.255 1.417 RESID 95 (L): H 9.485 9.485 9.094 0.391 RESID 96 (L): N 123.444 123.444 122.044 1.400 RESID 96 (L): C 174.997 174.997 176.437 -1.440 RESID 96 (L): CA 55.313 55.313 54.141 1.172 RESID 96 (L): CB 45.148 45.148 42.507 2.641 RESID 96 (L): H 8.836 8.836 8.969 -0.133 RESID 97 (Q): N 121.545 121.545 123.067 -1.522 RESID 97 (Q): C 174.324 174.324 175.058 -0.734 RESID 97 (Q): CA 55.388 55.388 54.764 0.624 RESID 97 (Q): CB 37.524 37.524 30.825 6.699 RESID 97 (Q): H 9.566 9.566 8.751 0.815 RESID 98 (Y): N 122.246 122.246 121.073 1.173 RESID 98 (Y): C 173.409 173.409 174.757 -1.348 RESID 98 (Y): CA 55.655 55.655 55.192 0.463 RESID 98 (Y): CB 43.208 43.208 41.280 1.928 RESID 98 (Y): H 9.053 9.053 9.271 -0.218 RESID 99 (Y): N 126.872 126.872 121.800 5.072 RESID 99 (Y): C 175.310 175.310 174.212 1.098 RESID 99 (Y): CA 54.756 54.756 55.901 -1.145 RESID 99 (Y): CB 39.635 39.635 37.161 2.474 RESID 99 (Y): H 8.344 8.344 8.353 -0.009 RESID 100 (P): C 178.304 178.304 176.928 1.376 RESID 100 (P): CA 65.410 65.410 65.062 0.348 RESID 100 (P): CB 33.107 33.107 31.825 1.282 RESID 101 (M): N 114.703 114.703 116.680 -1.977 RESID 101 (M): C 178.218 178.218 176.659 1.559 RESID 101 (M): CA 54.147 54.147 55.663 -1.516 RESID 101 (M): CB 30.956 30.956 33.750 -2.794 RESID 101 (M): H 9.432 9.432 8.010 1.422 RESID 102 (G): N 117.671 117.671 106.594 11.077 RESID 102 (G): C 175.611 175.611 174.893 0.718 RESID 102 (G): CA 47.452 47.452 45.240 2.212 RESID 102 (G): H 8.671 8.671 7.850 0.821 RESID 103 (G): N 111.298 111.298 109.218 2.080 RESID 103 (G): C 174.054 174.054 173.670 0.384 RESID 103 (G): CA 46.820 46.820 45.056 1.764 RESID 103 (G): H 9.436 9.436 8.480 0.956 RESID 104 (T): N 109.330 109.330 111.306 -1.976 RESID 104 (T): C 174.248 174.248 173.317 0.931 RESID 104 (T): CA 61.454 61.454 60.051 1.403 RESID 104 (T): CB 72.711 72.711 70.056 2.655 RESID 104 (T): H 7.321 7.321 7.669 -0.348 RESID 105 (N): C 175.032 175.032 175.575 -0.543 RESID 105 (N): CA 53.413 53.413 52.966 0.447 RESID 105 (N): CB 38.843 38.843 38.593 0.250 RESID 106 (S): N 113.116 113.116 116.933 -3.817 RESID 106 (S): C 175.961 175.961 174.244 1.717 RESID 106 (S): CA 59.289 59.289 57.759 1.530 RESID 106 (S): CB 65.208 65.208 63.808 1.400 RESID 106 (S): H 7.487 7.487 7.315 0.172 RESID 107 (A): N 132.317 132.317 124.760 7.557 RESID 107 (A): C 176.554 176.554 177.712 -1.158 RESID 107 (A): CA 54.999 54.999 52.366 2.633 RESID 107 (A): CB 19.530 19.530 19.121 0.409 RESID 107 (A): H 8.891 8.891 8.286 0.605 RESID 108 (F): N 116.265 116.265 115.398 0.867 RESID 108 (F): C 174.254 174.254 175.266 -1.012 RESID 108 (F): CA 56.664 56.664 56.029 0.635 RESID 108 (F): CB 41.235 41.235 39.160 2.075 RESID 108 (F): H 7.592 7.592 7.202 0.390 RESID 109 (Q): N 128.401 128.401 121.148 7.253 RESID 109 (Q): C 172.298 172.298 174.001 -1.703 RESID 109 (Q): CA 52.937 52.937 53.380 -0.443 RESID 109 (Q): CB 29.980 29.980 29.021 0.959 RESID 109 (Q): H 9.095 9.095 8.297 0.798 RESID 110 (P): C 175.005 175.005 175.749 -0.744 RESID 110 (P): CA 62.224 62.224 63.210 -0.986 RESID 110 (P): CB 34.129 34.129 32.618 1.511 RESID 111 (Y): N 115.731 115.731 116.951 -1.220 RESID 111 (Y): C 173.783 173.783 173.689 0.094 RESID 111 (Y): CA 57.072 57.072 58.216 -1.144 RESID 111 (Y): CB 39.435 39.435 43.256 -3.821 RESID 111 (Y): H 8.510 8.510 8.199 0.311 RESID 112 (G): N 103.737 103.737 107.752 -4.015 RESID 112 (G): C 172.014 172.014 171.877 0.137 RESID 112 (G): CA 44.644 44.644 43.977 0.666 RESID 112 (G): H 8.149 8.149 8.087 0.062 RESID 113 (G): N 108.372 108.372 106.980 1.392 RESID 113 (G): C 171.486 171.486 171.906 -0.420 RESID 113 (G): CA 46.840 46.840 46.061 0.779 RESID 113 (G): H 9.028 9.028 8.457 0.571 RESID 114 (L): N 120.469 120.469 114.411 6.058 RESID 114 (L): C 175.878 175.878 174.424 1.454 RESID 114 (L): CA 54.611 54.611 53.687 0.924 RESID 114 (L): CB 48.977 48.977 44.869 4.108 RESID 114 (L): H 8.741 8.741 8.155 0.586 RESID 115 (G): N 111.145 111.145 105.106 6.039 RESID 115 (G): C 171.336 171.336 172.132 -0.796 RESID 115 (G): CA 47.855 47.855 45.804 2.051 RESID 115 (G): H 8.952 8.952 8.073 0.879 RESID 116 (V): N 118.641 118.641 116.288 2.353 RESID 116 (V): C 172.617 172.617 173.991 -1.374 RESID 116 (V): CA 60.716 60.716 58.023 2.693 RESID 116 (V): CB 37.372 37.372 34.123 3.249 RESID 116 (V): H 8.844 8.844 8.298 0.546 RESID 117 (N): N 123.839 123.839 122.412 1.427 RESID 117 (N): C 171.105 171.105 173.382 -2.277 RESID 117 (N): CA 52.942 52.942 52.504 0.438 RESID 117 (N): CB 44.578 44.578 41.964 2.614 RESID 117 (N): H 9.647 9.647 8.462 1.185 RESID 118 (Y): N 125.160 125.160 125.734 -0.574 RESID 118 (Y): C 174.349 174.349 173.841 0.508 RESID 118 (Y): CA 56.557 56.557 57.939 -1.382 RESID 118 (Y): CB 42.564 42.564 42.011 0.553 RESID 118 (Y): H 8.989 8.989 8.287 0.702 RESID 119 (T): N 124.319 124.319 116.851 7.468 RESID 119 (T): C 171.231 171.231 173.812 -2.581 RESID 119 (T): CA 62.951 62.951 60.736 2.215 RESID 119 (T): CB 72.427 72.427 71.276 1.151 RESID 119 (T): H 8.806 8.806 8.001 0.805 RESID 120 (T): N 119.978 119.978 120.964 -0.986 RESID 120 (T): C 171.174 171.174 173.644 -2.470 RESID 120 (T): CA 59.197 59.197 61.987 -2.790 RESID 120 (T): CB 72.088 72.088 70.177 1.911 RESID 120 (T): H 7.559 7.559 8.466 -0.907 RESID 121 (F): C 175.289 175.289 173.338 1.951 RESID 121 (F): CB 44.369 44.369 42.304 2.065 RESID 122 (F): N 117.578 117.578 124.664 -7.086 RESID 122 (F): C 172.555 172.555 173.117 -0.562 RESID 122 (F): CA 56.884 56.884 58.505 -1.621 RESID 122 (F): CB 40.231 40.231 42.723 -2.492 RESID 122 (F): H 8.541 8.541 8.039 0.502 RESID 123 (D): N 116.448 116.448 120.179 -3.731 RESID 123 (D): C 175.240 175.240 174.716 0.524 RESID 123 (D): CA 55.834 55.834 54.276 1.558 RESID 123 (D): CB 39.844 39.844 40.608 -0.764 RESID 123 (D): H 8.940 8.940 7.966 0.974 RESID 124 (E): C 177.545 177.545 175.735 1.810 RESID 124 (E): CA 59.890 59.890 56.303 3.587 RESID 124 (E): CB 29.458 29.458 30.567 -1.109 RESID 125 (D): N 126.424 126.424 121.710 4.714 RESID 125 (D): C 176.191 176.191 177.575 -1.384 RESID 125 (D): CA 54.011 54.011 54.657 -0.646 RESID 125 (D): CB 43.549 43.549 42.077 1.472 RESID 125 (D): H 9.100 9.100 8.457 0.643 RESID 126 (L): N 127.990 127.990 119.391 8.599 RESID 126 (L): C 175.808 175.808 175.836 -0.028 RESID 126 (L): CA 56.268 56.268 57.025 -0.756 RESID 126 (L): CB 44.856 44.856 40.072 4.784 RESID 126 (L): H 8.570 8.570 8.604 -0.034 RESID 127 (A): N 124.126 124.126 121.175 2.951 RESID 127 (A): C 179.833 179.833 177.879 1.954 RESID 127 (A): CA 52.721 52.721 51.939 0.782 RESID 127 (A): CB 20.059 20.059 19.984 0.075 RESID 127 (A): H 7.885 7.885 7.855 0.030 RESID 129 (N): C 176.927 176.927 175.007 1.920 RESID 129 (N): CB 37.473 37.473 39.901 -2.428 RESID 130 (R): N 117.748 117.748 121.631 -3.883 RESID 130 (R): C 179.430 179.430 177.869 1.561 RESID 130 (R): CA 56.843 56.843 59.198 -2.355 RESID 130 (R): CB 30.326 30.326 30.715 -0.389 RESID 130 (R): H 7.435 7.435 8.713 -1.278 RESID 131 (K): N 122.261 122.261 120.268 1.993 RESID 131 (K): C 180.937 180.937 176.992 3.945 RESID 131 (K): CA 60.461 60.461 58.218 2.243 RESID 131 (K): CB 32.911 32.911 31.881 1.030 RESID 131 (K): H 7.945 7.945 8.165 -0.220 RESID 132 (A): N 122.083 122.083 119.972 2.111 RESID 132 (A): C 178.748 178.748 178.738 0.010 RESID 132 (A): CA 55.369 55.369 54.082 1.287 RESID 132 (A): CB 19.129 19.129 18.504 0.625 RESID 132 (A): H 7.770 7.770 8.057 -0.287 RESID 133 (Q): N 116.102 116.102 116.692 -0.590 RESID 133 (Q): C 175.525 175.525 177.268 -1.743 RESID 133 (Q): CA 57.098 57.098 55.461 1.637 RESID 133 (Q): CB 30.355 30.355 29.900 0.455 RESID 133 (Q): H 7.302 7.302 7.835 -0.533 RESID 134 (G): N 104.444 104.444 108.980 -4.536 RESID 134 (G): C 174.460 174.460 173.527 0.933 RESID 134 (G): CA 45.882 45.882 45.081 0.801 RESID 134 (G): H 7.596 7.596 8.075 -0.479 RESID 135 (F): N 119.775 119.775 118.625 1.150 RESID 135 (F): C 174.922 174.922 174.762 0.160 RESID 135 (F): CA 58.894 58.894 56.753 2.141 RESID 135 (F): CB 40.291 40.291 42.018 -1.727 RESID 135 (F): H 7.737 7.737 7.496 0.241 RESID 136 (S): N 115.673 115.673 118.116 -2.443 RESID 136 (S): C 174.415 174.415 174.585 -0.170 RESID 136 (S): CA 59.679 59.679 59.477 0.202 RESID 136 (S): CB 66.246 66.246 63.333 2.913 RESID 136 (S): H 8.862 8.862 8.781 0.081 RESID 137 (S): N 114.341 114.341 114.470 -0.129 RESID 137 (S): C 172.164 172.164 175.418 -3.254 RESID 137 (S): CA 58.955 58.955 57.208 1.747 RESID 137 (S): CB 65.592 65.592 64.519 1.073 RESID 137 (S): H 7.912 7.912 7.748 0.164 RESID 138 (M): N 120.555 120.555 120.710 -0.155 RESID 138 (M): C 173.189 173.189 176.798 -3.609 RESID 138 (M): CA 55.879 55.879 59.154 -3.275 RESID 138 (M): CB 36.962 36.962 33.300 3.663 RESID 138 (M): H 8.461 8.461 8.915 -0.454 RESID 141 (Q): C 176.182 176.182 175.079 1.103 RESID 141 (Q): CB 31.435 31.435 30.024 1.411 RESID 142 (D): N 124.414 124.414 119.446 4.968 RESID 142 (D): C 175.702 175.702 174.961 0.741 RESID 142 (D): CA 56.307 56.307 54.952 1.355 RESID 142 (D): CB 41.738 41.738 41.441 0.297 RESID 142 (D): H 8.728 8.728 8.278 0.450 RESID 143 (S): N 114.920 114.920 117.746 -2.826 RESID 143 (S): C 172.289 172.289 174.117 -1.828 RESID 143 (S): CA 57.652 57.652 57.661 -0.009 RESID 143 (S): CB 66.215 66.215 64.037 2.178 RESID 143 (S): H 8.703 8.703 8.169 0.534 RESID 144 (W): N 126.444 126.444 125.291 1.153 RESID 144 (W): C 177.307 177.307 174.868 2.439 RESID 144 (W): CA 56.875 56.875 55.415 1.460 RESID 144 (W): CB 33.364 33.364 30.374 2.990 RESID 144 (W): H 8.101 8.101 7.754 0.347 RESID 145 (G): N 108.757 108.757 105.522 3.235 RESID 145 (G): C 171.985 171.985 172.751 -0.766 RESID 145 (G): CA 46.548 46.548 43.898 2.650 RESID 145 (G): H 8.889 8.889 8.146 0.743 RESID 146 (L): N 121.579 121.579 122.124 -0.545 RESID 146 (L): C 174.909 174.909 176.593 -1.684 RESID 146 (L): CA 56.175 56.175 54.866 1.309 RESID 146 (L): CB 45.163 45.163 43.386 1.777 RESID 146 (L): H 9.035 9.035 8.615 0.420 RESID 147 (A): N 121.342 121.342 128.285 -6.943 RESID 147 (A): C 175.588 175.588 176.172 -0.584 RESID 147 (A): CA 50.934 50.934 49.902 1.032 RESID 147 (A): CB 25.105 25.105 22.570 2.535 RESID 147 (A): H 8.123 8.123 8.885 -0.762 RESID 148 (G): N 106.598 106.598 105.591 1.007 RESID 148 (G): C 171.829 171.829 171.853 -0.024 RESID 148 (G): CA 44.748 44.748 44.806 -0.058 RESID 148 (G): H 9.216 9.216 7.711 1.505 RESID 149 (E): N 122.775 122.775 121.749 1.026 RESID 149 (E): C 174.078 174.078 174.374 -0.296 RESID 149 (E): CA 55.802 55.802 56.054 -0.252 RESID 149 (E): CB 38.415 38.415 33.741 4.674 RESID 149 (E): H 8.493 8.493 8.427 0.066 RESID 150 (L): N 126.310 126.310 125.569 0.741 RESID 150 (L): C 174.309 174.309 175.375 -1.066 RESID 150 (L): CA 54.942 54.942 54.446 0.496 RESID 150 (L): CB 48.491 48.491 46.062 2.429 RESID 150 (L): H 8.580 8.580 7.968 0.612 RESID 151 (G): N 109.909 109.909 109.756 0.153 RESID 151 (G): C 170.538 170.538 171.474 -0.936 RESID 151 (G): CA 46.620 46.620 45.970 0.650 RESID 151 (G): H 8.115 8.115 8.537 -0.422 RESID 152 (F): N 111.012 111.012 116.433 -5.421 RESID 152 (F): C 171.455 171.455 173.798 -2.343 RESID 152 (F): CA 58.712 58.712 57.515 1.197 RESID 152 (F): CB 42.495 42.495 43.340 -0.846 RESID 152 (F): H 8.365 8.365 9.004 -0.639 RESID 153 (D): N 119.057 119.057 122.015 -2.958 RESID 153 (D): C 176.522 176.522 175.154 1.368 RESID 153 (D): CA 53.466 53.466 53.579 -0.113 RESID 153 (D): CB 45.097 45.097 42.798 2.299 RESID 153 (D): H 8.014 8.014 8.967 -0.953 RESID 154 (Y): N 123.640 123.640 124.604 -0.964 RESID 154 (Y): C 175.593 175.593 175.609 -0.016 RESID 154 (Y): CA 57.888 57.888 57.622 0.266 RESID 154 (Y): CB 42.822 42.822 37.768 5.054 RESID 154 (Y): H 9.744 9.744 8.935 0.809 RESID 155 (M): N 126.409 126.409 119.832 6.577 RESID 155 (M): C 174.938 174.938 175.557 -0.619 RESID 155 (M): CA 55.410 55.410 56.306 -0.896 RESID 155 (M): CB 29.170 29.170 33.285 -4.115 RESID 155 (M): H 8.659 8.659 7.972 0.687 RESID 156 (L): N 125.396 125.396 124.178 1.218 RESID 156 (L): C 177.567 177.567 177.943 -0.376 RESID 156 (L): CA 56.573 56.573 55.377 1.196 RESID 156 (L): CB 43.912 43.912 43.905 0.007 RESID 156 (L): H 9.232 9.232 8.366 0.866 RESID 157 (N): N 114.903 114.903 115.444 -0.541 RESID 157 (N): C 173.568 173.568 175.952 -2.384 RESID 157 (N): CA 53.192 53.192 55.237 -2.045 RESID 157 (N): CB 37.911 37.911 37.087 0.823 RESID 157 (N): H 8.099 8.099 8.159 -0.060 RESID 158 (E): N 114.724 114.724 117.929 -3.205 RESID 158 (E): C 176.032 176.032 177.065 -1.033 RESID 158 (E): CA 60.678 60.678 58.421 2.257 RESID 158 (E): CB 30.515 30.515 30.451 0.064 RESID 158 (E): H 8.625 8.625 8.782 -0.157 RESID 159 (H): N 111.022 111.022 113.942 -2.920 RESID 159 (H): C 173.158 173.158 173.904 -0.746 RESID 159 (H): CA 57.436 57.436 56.337 1.099 RESID 159 (H): CB 33.392 33.392 32.758 0.634 RESID 159 (H): H 8.201 8.201 8.069 0.132 RESID 160 (A): N 122.967 122.967 119.235 3.732 RESID 160 (A): C 176.212 176.212 174.929 1.283 RESID 160 (A): CA 52.322 52.322 51.281 1.041 RESID 160 (A): CB 22.426 22.426 20.560 1.866 RESID 160 (A): H 8.389 8.389 7.459 0.930 RESID 161 (L): N 116.648 116.648 117.725 -1.077 RESID 161 (L): C 174.922 174.922 175.691 -0.769 RESID 161 (L): CA 54.885 54.885 54.187 0.698 RESID 161 (L): CB 46.495 46.495 45.399 1.096 RESID 161 (L): H 8.616 8.616 8.254 0.362 RESID 162 (F): N 121.938 121.938 119.456 2.482 RESID 162 (F): C 171.989 171.989 174.251 -2.262 RESID 162 (F): CA 57.018 57.018 56.856 0.162 RESID 162 (F): CB 44.089 44.089 43.198 0.891 RESID 162 (F): H 9.221 9.221 8.483 0.738 RESID 163 (N): N 127.932 127.932 124.594 3.338 RESID 163 (N): C 171.357 171.357 173.429 -2.072 RESID 163 (N): CA 52.949 52.949 52.913 0.036 RESID 163 (N): CB 47.040 47.040 40.980 6.060 RESID 163 (N): H 7.735 7.735 8.119 -0.384 RESID 164 (M): N 120.121 120.121 126.785 -6.664 RESID 164 (M): C 172.837 172.837 173.445 -0.608 RESID 164 (M): CA 55.914 55.914 54.179 1.735 RESID 164 (M): CB 38.643 38.643 36.179 2.464 RESID 164 (M): H 7.092 7.092 8.943 -1.851 RESID 165 (A): N 120.745 120.745 128.074 -7.329 RESID 165 (A): C 174.047 174.047 174.153 -0.106 RESID 165 (A): CA 52.414 52.414 51.504 0.910 RESID 165 (A): CB 23.143 23.143 22.930 0.213 RESID 165 (A): H 8.370 8.370 9.329 -0.959 RESID 166 (V): N 118.385 118.385 118.702 -0.317 RESID 166 (V): C 172.556 172.556 174.289 -1.733 RESID 166 (V): CA 60.628 60.628 60.343 0.285 RESID 166 (V): CB 36.127 36.127 33.542 2.585 RESID 166 (V): H 8.723 8.723 8.663 0.060 RESID 167 (W): N 123.258 123.258 131.899 -8.641 RESID 167 (W): C 174.016 174.016 174.942 -0.926 RESID 167 (W): CA 57.604 57.604 55.934 1.670 RESID 167 (W): CB 33.659 33.659 29.614 4.045 RESID 167 (W): H 9.312 9.312 8.084 1.228 RESID 168 (Y): N 121.455 121.455 129.969 -8.514 RESID 168 (Y): C 175.110 175.110 175.124 -0.014 RESID 168 (Y): CA 57.186 57.186 58.132 -0.946 RESID 168 (Y): CB 42.440 42.440 39.359 3.081 RESID 168 (Y): H 8.398 8.398 8.853 -0.455 RESID 169 (M): N 124.800 124.800 124.182 0.618 RESID 169 (M): C 172.688 172.688 175.727 -3.039 RESID 169 (M): CA 55.640 55.640 55.033 0.607 RESID 169 (M): CB 34.143 34.143 33.352 0.791 RESID 169 (M): H 8.131 8.131 8.132 -0.001 RESID 170 (D): N 122.780 122.780 118.994 3.786 RESID 170 (D): C 174.864 174.864 175.272 -0.408 RESID 170 (D): CA 54.883 54.883 54.106 0.777 RESID 170 (D): CB 41.678 41.678 41.305 0.373 RESID 170 (D): H 8.191 8.191 8.288 -0.097 RESID 171 (I): N 127.252 127.252 120.745 6.507 RESID 171 (I): C 174.476 174.476 175.403 -0.927 RESID 171 (I): CA 60.943 60.943 59.502 1.441 RESID 171 (I): CB 40.521 40.521 38.703 1.818 RESID 171 (I): H 7.805 7.805 8.266 -0.461 RESID 172 (D): N 129.369 129.369 125.538 3.831 RESID 172 (D): C 174.520 174.520 175.494 -0.974 RESID 172 (D): CA 53.801 53.801 53.247 0.554 RESID 172 (D): CB 43.089 43.089 41.837 1.252 RESID 172 (D): H 8.541 8.541 8.504 0.037 RESID 173 (T): N 118.920 118.920 115.969 2.951 RESID 173 (T): C 172.170 172.170 173.935 -1.765 RESID 173 (T): CA 60.936 60.936 61.810 -0.874 RESID 173 (T): CB 70.002 70.002 69.889 0.113 RESID 173 (T): H 8.814 8.814 8.222 0.592 RESID 176 (S): C 174.672 174.672 173.122 1.550 RESID 176 (S): CA 58.834 58.834 58.030 0.804 RESID 176 (S): CB 64.984 64.984 63.581 1.403 RESID 177 (I): N 121.645 121.645 122.660 -1.015 RESID 177 (I): C 174.945 174.945 175.668 -0.723 RESID 177 (I): CA 62.346 62.346 60.670 1.676 RESID 177 (I): CB 40.139 40.139 38.937 1.202 RESID 177 (I): H 7.993 7.993 7.814 0.179 RESID 178 (N): N 127.223 127.223 122.646 4.577 RESID 178 (N): C 179.120 179.120 174.688 4.432 RESID 178 (N): CA 55.663 55.663 53.059 2.604 RESID 178 (N): CB 41.919 41.919 39.326 2.593 RESID 178 (N): H 7.882 7.882 8.660 -0.778 RESID 182 (A): N 124.095 124.095 122.725 1.370 RESID 182 (A): C 177.680 177.680 176.043 1.637 RESID 182 (A): CA 54.216 54.216 52.771 1.445 RESID 182 (A): CB 19.769 19.769 19.060 0.709 RESID 182 (A): H 8.100 8.100 8.043 0.057 RESID 183 (L): N 118.394 118.394 122.619 -4.225 RESID 183 (L): C 177.352 177.352 176.188 1.164 RESID 183 (L): CA 55.827 55.827 55.111 0.716 RESID 183 (L): CB 43.184 43.184 43.632 -0.448 RESID 183 (L): H 7.854 7.854 8.337 -0.483 RESID 184 (G): N 107.897 107.897 111.815 -3.918 RESID 184 (G): C 174.288 174.288 173.232 1.056 RESID 184 (G): CA 46.676 46.676 45.207 1.469 RESID 184 (G): H 7.883 7.883 8.592 -0.709 RESID 185 (V): N 118.254 118.254 118.277 -0.023 RESID 185 (V): C 175.475 175.475 175.063 0.412 RESID 185 (V): CA 63.048 63.048 61.585 1.463 RESID 185 (V): CB 33.471 33.471 32.730 0.741 RESID 185 (V): H 7.676 7.676 7.765 -0.089 RESID 186 (N): N 121.756 121.756 122.714 -0.958 RESID 186 (N): C 174.724 174.724 175.466 -0.742 RESID 186 (N): CA 54.593 54.593 53.926 0.667 RESID 186 (N): CB 39.898 39.898 39.364 0.534 RESID 186 (N): H 8.331 8.331 8.857 -0.526 RESID 187 (K): N 120.959 120.959 118.028 2.931 RESID 187 (K): C 174.652 174.652 175.374 -0.722 RESID 187 (K): CA 57.198 57.198 57.061 0.137 RESID 187 (K): CB 34.043 34.043 33.082 0.961 RESID 187 (K): H 8.031 8.031 8.483 -0.452 RESID 189 (K): C 176.088 176.088 174.992 1.096 RESID 189 (K): CA 57.442 57.442 57.604 -0.162 RESID 190 (V): N 121.122 121.122 117.600 3.522 RESID 190 (V): C 175.545 175.545 175.016 0.529 RESID 190 (V): CA 63.121 63.121 62.489 0.632 RESID 190 (V): CB 33.948 33.948 31.363 2.585 RESID 190 (V): H 8.067 8.067 8.103 -0.036 RESID 191 (D): N 124.022 124.022 125.874 -1.852 RESID 191 (D): C 175.710 175.710 175.528 0.182 RESID 191 (D): CA 55.269 55.269 53.916 1.353 RESID 191 (D): CB 41.978 41.978 41.125 0.853 RESID 191 (D): H 8.282 8.282 8.362 -0.080 RESID 192 (V): N 118.928 118.928 125.699 -6.771 RESID 192 (V): C 175.433 175.433 175.314 0.119 RESID 192 (V): CA 62.820 62.820 62.848 -0.028 RESID 192 (V): CB 34.105 34.105 32.515 1.590 RESID 192 (V): H 7.877 7.877 8.096 -0.219 RESID 193 (D): N 124.364 124.364 128.031 -3.667 RESID 193 (D): C 176.118 176.118 175.409 0.709 RESID 193 (D): CA 55.211 55.211 54.330 0.881 RESID 193 (D): CB 42.033 42.033 42.034 -0.001 RESID 193 (D): H 8.335 8.335 8.828 -0.493 RESID 198 (V): N 126.400 126.400 117.410 8.990 RESID 198 (V): C 174.600 174.600 174.758 -0.158 RESID 198 (V): CA 60.440 60.440 61.541 -1.101 RESID 198 (V): CB 35.100 35.100 32.998 2.102 RESID 198 (V): H 8.474 8.474 8.431 0.043 RESID 199 (Y): N 123.900 123.900 124.192 -0.292 RESID 199 (Y): C 173.600 173.600 175.407 -1.807 RESID 199 (Y): CA 55.510 55.510 57.373 -1.863 RESID 199 (Y): CB 40.630 40.630 41.057 -0.427 RESID 199 (Y): H 8.748 8.748 8.492 0.256 RESID 200 (M): N 123.700 123.700 121.704 1.996 RESID 200 (M): CA 49.420 49.420 54.358 -4.938 RESID 200 (M): H 9.057 9.057 9.366 -0.309 RESID 201 (I): C 174.016 174.016 174.269 -0.253 RESID 201 (I): CA 60.474 60.474 58.840 1.634 RESID 201 (I): CB 42.435 42.435 42.411 0.024 RESID 202 (G): N 113.215 113.215 109.226 3.989 RESID 202 (G): C 170.124 170.124 171.458 -1.334 RESID 202 (G): CA 47.560 47.560 44.924 2.636 RESID 202 (G): H 8.646 8.646 8.110 0.536 RESID 203 (F): N 116.782 116.782 117.485 -0.703 RESID 203 (F): C 174.063 174.063 174.896 -0.833 RESID 203 (F): CA 56.451 56.451 56.705 -0.254 RESID 203 (F): CB 45.699 45.699 43.790 1.909 RESID 203 (F): H 8.482 8.482 8.394 0.088 RESID 204 (G): N 105.936 105.936 106.240 -0.304 RESID 204 (G): C 171.097 171.097 171.834 -0.737 RESID 204 (G): CA 47.474 47.474 44.685 2.789 RESID 204 (G): H 9.003 9.003 8.309 0.694 RESID 205 (Y): N 121.196 121.196 120.017 1.179 RESID 205 (Y): C 172.994 172.994 173.303 -0.309 RESID 205 (Y): CA 57.686 57.686 57.184 0.503 RESID 205 (Y): CB 45.190 45.190 43.248 1.942 RESID 205 (Y): H 9.413 9.413 9.284 0.129 RESID 206 (K): N 126.788 126.788 123.661 3.127 RESID 206 (K): C 174.161 174.161 174.932 -0.771 RESID 206 (K): CA 55.430 55.430 55.613 -0.183 RESID 206 (K): CB 35.425 35.425 34.392 1.033 RESID 206 (K): H 8.364 8.364 8.249 0.115 RESID 207 (F): N 126.168 126.168 122.775 3.393 RESID 207 (F): C 175.094 175.094 175.522 -0.428 RESID 207 (F): CA 58.690 58.690 57.333 1.357 RESID 207 (F): CB 41.663 41.663 41.436 0.227 RESID 207 (F): H 9.308 9.308 8.107 1.201 RESID 208 (L): N 123.199 123.199 122.717 0.482 RESID 208 (L): C 176.580 176.580 176.529 0.051 RESID 208 (L): CA 55.471 55.471 55.173 0.298 RESID 208 (L): CB 44.713 44.713 43.022 1.691 RESID 208 (L): H 8.376 8.376 8.739 -0.363 RESID 209 (E): N 121.960 121.960 119.406 2.554 RESID 209 (E): C 176.226 176.226 175.706 0.520 RESID 209 (E): CA 57.732 57.732 55.643 2.089 RESID 209 (E): CB 31.453 31.453 31.539 -0.086 RESID 209 (E): H 8.500 8.500 8.485 0.015 N HA C CA CB H RESID 3 (K): -1.258 ----- -0.796 -0.658 -1.254 0.646 RESID 4 (A): -1.329 ----- -0.203 0.480 -0.379 0.204 RESID 5 (G): 0.886 ----- 0.342 0.328 ----- 1.170 RESID 6 (D): -1.171 ----- 0.046 1.568 -0.165 0.287 RESID 7 (F): -3.599 ----- -0.079 -2.031 2.910 -0.453 RESID 8 (I): 1.002 ----- -0.377 2.721 3.339 1.006 RESID 9 (I): -1.749 ----- 0.079 0.562 0.897 -0.215 RESID 10 (R): -0.743 ----- 0.612 0.285 -1.999 0.197 RESID 11 (G): -4.882 ----- -0.190 -0.793 ----- 0.085 RESID 12 (G): -0.136 ----- -0.150 3.319 ----- 0.561 RESID 13 (F): 0.386 ----- -1.162 -0.373 0.078 -0.104 RESID 18 (P): ----- ----- -0.379 1.160 1.031 ----- RESID 19 (D): 3.459 ----- 0.478 -0.309 2.245 -0.340 RESID 20 (D): 5.925 ----- 0.021 -0.062 0.231 -0.384 RESID 21 (S): 2.974 ----- 0.307 2.002 0.418 0.465 RESID 22 (S): -0.023 ----- 1.271 -0.774 2.254 -0.323 RESID 23 (S): 0.285 ----- 1.305 2.280 -0.582 0.028 RESID 24 (D): 3.061 ----- -0.927 2.073 -0.008 -0.212 RESID 25 (I): 0.713 ----- 0.383 -0.440 1.247 -0.280 RESID 26 (K): 3.991 ----- 0.138 1.626 2.481 0.118 RESID 27 (L): -0.563 ----- 0.532 0.567 0.730 -0.585 RESID 28 (D): 3.637 ----- 0.567 1.143 -0.164 0.282 RESID 29 (G): 0.689 ----- 1.331 1.728 ----- -0.343 RESID 30 (A): 1.507 ----- 1.086 1.545 0.349 -0.014 RESID 31 (K): 0.399 ----- 1.433 0.799 2.332 -0.266 RESID 32 (Q): 1.650 ----- 0.033 1.408 1.234 -0.163 RESID 33 (R): -1.144 ----- -0.567 0.662 1.154 -0.504 RESID 36 (K): ----- ----- 0.430 1.218 -0.784 ----- RESID 37 (A): -0.634 ----- 0.945 1.669 1.162 0.035 RESID 38 (T): -1.274 ----- 0.357 0.739 0.823 -0.132 RESID 39 (V): -0.483 ----- -1.004 0.518 1.194 -0.257 RESID 40 (D): 7.450 ----- -0.546 0.559 0.566 0.057 RESID 41 (S): 1.084 ----- 1.202 0.654 0.411 0.302 RESID 42 (D): 1.407 ----- 1.860 0.594 1.327 0.250 RESID 43 (T): ----- ----- 2.113 1.363 1.118 ----- RESID 44 (Q): 1.787 ----- 2.291 1.868 4.180 0.491 RESID 45 (L): -6.260 ----- -0.046 1.472 -0.130 -0.216 RESID 46 (G): -6.083 ----- -0.950 0.604 ----- 0.594 RESID 47 (L): -2.494 ----- -0.523 0.042 4.381 0.569 RESID 48 (T): -7.441 ----- -0.837 -1.443 1.502 -0.238 RESID 49 (F): -6.650 ----- -0.171 -2.198 1.258 -0.834 RESID 50 (T): 0.413 ----- 0.216 3.127 4.131 0.327 RESID 51 (Y): -4.835 ----- 0.782 -1.457 3.069 0.815 RESID 52 (M): 1.581 ----- -0.295 -1.931 -2.711 -0.400 RESID 53 (F): -1.941 ----- -1.915 0.646 -2.198 -1.417 RESID 54 (A): 2.332 ----- -3.211 -2.502 4.367 -0.524 RESID 55 (D): -1.159 ----- -1.283 2.243 1.059 -0.453 RESID 56 (K): -11.484 ----- 0.043 -0.307 2.435 -1.292 RESID 57 (W): -6.456 ----- -1.543 -0.580 2.486 -1.513 RESID 58 (G): 2.748 ----- 1.298 0.438 ----- 2.167 RESID 59 (V): 2.123 ----- -2.030 0.230 2.797 1.193 RESID 60 (E): -0.229 ----- -0.090 -1.406 3.357 0.212 RESID 61 (L): -0.442 ----- 0.184 -0.199 1.316 -0.204 RESID 62 (V): -0.712 ----- 0.854 1.758 0.953 0.727 RESID 63 (A): 2.798 ----- -0.951 -0.931 1.493 0.261 RESID 64 (A): -3.055 ----- -0.463 1.236 2.872 -0.354 RESID 65 (T): -7.530 ----- 3.332 1.212 -0.761 -0.295 RESID 67 (F): 3.054 ----- ----- -2.533 ----- -0.032 RESID 74 (K): ----- ----- 0.562 -0.289 0.491 ----- RESID 75 (G): -0.750 ----- 1.034 2.104 ----- 0.148 RESID 76 (L): -1.122 ----- 0.326 1.333 1.315 -0.514 RESID 79 (G): ----- ----- 2.354 2.407 ----- ----- RESID 80 (L): 9.154 ----- 0.022 1.257 -0.857 1.831 RESID 81 (D): -0.286 ----- 2.414 0.766 1.234 -0.889 RESID 91 (P): ----- ----- -0.762 -1.315 1.069 ----- RESID 92 (A): -0.627 ----- 0.110 0.666 0.012 0.031 RESID 93 (T): -0.507 ----- -1.620 -0.283 0.510 0.028 RESID 94 (L): 1.505 ----- 0.956 0.970 0.926 0.536 RESID 95 (L): 6.047 ----- 1.285 0.867 1.417 0.391 RESID 96 (L): 1.400 ----- -1.440 1.172 2.641 -0.133 RESID 97 (Q): -1.522 ----- -0.734 0.624 6.699 0.815 RESID 98 (Y): 1.173 ----- -1.348 0.463 1.928 -0.218 RESID 99 (Y): 5.072 ----- 1.098 -1.145 2.474 -0.009 RESID 100 (P): ----- ----- 1.376 0.348 1.282 ----- RESID 101 (M): -1.977 ----- 1.559 -1.516 -2.794 1.422 RESID 102 (G): 11.077 ----- 0.718 2.212 ----- 0.821 RESID 103 (G): 2.080 ----- 0.384 1.764 ----- 0.956 RESID 104 (T): -1.976 ----- 0.931 1.403 2.655 -0.348 RESID 105 (N): ----- ----- -0.543 0.447 0.250 ----- RESID 106 (S): -3.817 ----- 1.717 1.530 1.400 0.172 RESID 107 (A): 7.557 ----- -1.158 2.633 0.409 0.605 RESID 108 (F): 0.867 ----- -1.012 0.635 2.075 0.390 RESID 109 (Q): 7.253 ----- -1.703 -0.443 0.959 0.798 RESID 110 (P): ----- ----- -0.744 -0.986 1.511 ----- RESID 111 (Y): -1.220 ----- 0.094 -1.144 -3.821 0.311 RESID 112 (G): -4.015 ----- 0.137 0.666 ----- 0.062 RESID 113 (G): 1.392 ----- -0.420 0.779 ----- 0.571 RESID 114 (L): 6.058 ----- 1.454 0.924 4.108 0.586 RESID 115 (G): 6.039 ----- -0.796 2.051 ----- 0.879 RESID 116 (V): 2.353 ----- -1.374 2.693 3.249 0.546 RESID 117 (N): 1.427 ----- -2.277 0.438 2.614 1.185 RESID 118 (Y): -0.574 ----- 0.508 -1.382 0.553 0.702 RESID 119 (T): 7.468 ----- -2.581 2.215 1.151 0.805 RESID 120 (T): -0.986 ----- -2.470 -2.790 1.911 -0.907 RESID 121 (F): ----- ----- 1.951 ----- 2.065 ----- RESID 122 (F): -7.086 ----- -0.562 -1.621 -2.492 0.502 RESID 123 (D): -3.731 ----- 0.524 1.558 -0.764 0.974 RESID 124 (E): ----- ----- 1.810 3.587 -1.109 ----- RESID 125 (D): 4.714 ----- -1.384 -0.646 1.472 0.643 RESID 126 (L): 8.599 ----- -0.028 -0.756 4.784 -0.034 RESID 127 (A): 2.951 ----- 1.954 0.782 0.075 0.030 RESID 129 (N): ----- ----- 1.920 ----- -2.428 ----- RESID 130 (R): -3.883 ----- 1.561 -2.355 -0.389 -1.278 RESID 131 (K): 1.993 ----- 3.945 2.243 1.030 -0.220 RESID 132 (A): 2.111 ----- 0.010 1.287 0.625 -0.287 RESID 133 (Q): -0.590 ----- -1.743 1.637 0.455 -0.533 RESID 134 (G): -4.536 ----- 0.933 0.801 ----- -0.479 RESID 135 (F): 1.150 ----- 0.160 2.141 -1.727 0.241 RESID 136 (S): -2.443 ----- -0.170 0.202 2.913 0.081 RESID 137 (S): -0.129 ----- -3.254 1.747 1.073 0.164 RESID 138 (M): -0.155 ----- -3.609 -3.275 3.663 -0.454 RESID 141 (Q): ----- ----- 1.103 ----- 1.411 ----- RESID 142 (D): 4.968 ----- 0.741 1.355 0.297 0.450 RESID 143 (S): -2.826 ----- -1.828 -0.009 2.178 0.534 RESID 144 (W): 1.153 ----- 2.439 1.460 2.990 0.347 RESID 145 (G): 3.235 ----- -0.766 2.650 ----- 0.743 RESID 146 (L): -0.545 ----- -1.684 1.309 1.777 0.420 RESID 147 (A): -6.943 ----- -0.584 1.032 2.535 -0.762 RESID 148 (G): 1.007 ----- -0.024 -0.058 ----- 1.505 RESID 149 (E): 1.026 ----- -0.296 -0.252 4.674 0.066 RESID 150 (L): 0.741 ----- -1.066 0.496 2.429 0.612 RESID 151 (G): 0.153 ----- -0.936 0.650 ----- -0.422 RESID 152 (F): -5.421 ----- -2.343 1.197 -0.846 -0.639 RESID 153 (D): -2.958 ----- 1.368 -0.113 2.299 -0.953 RESID 154 (Y): -0.964 ----- -0.016 0.266 5.054 0.809 RESID 155 (M): 6.577 ----- -0.619 -0.896 -4.115 0.687 RESID 156 (L): 1.218 ----- -0.376 1.196 0.007 0.866 RESID 157 (N): -0.541 ----- -2.384 -2.045 0.823 -0.060 RESID 158 (E): -3.205 ----- -1.033 2.257 0.064 -0.157 RESID 159 (H): -2.920 ----- -0.746 1.099 0.634 0.132 RESID 160 (A): 3.732 ----- 1.283 1.041 1.866 0.930 RESID 161 (L): -1.077 ----- -0.769 0.698 1.096 0.362 RESID 162 (F): 2.482 ----- -2.262 0.162 0.891 0.738 RESID 163 (N): 3.338 ----- -2.072 0.036 6.060 -0.384 RESID 164 (M): -6.664 ----- -0.608 1.735 2.464 -1.851 RESID 165 (A): -7.329 ----- -0.106 0.910 0.213 -0.959 RESID 166 (V): -0.317 ----- -1.733 0.285 2.585 0.060 RESID 167 (W): -8.641 ----- -0.926 1.670 4.045 1.228 RESID 168 (Y): -8.514 ----- -0.014 -0.946 3.081 -0.455 RESID 169 (M): 0.618 ----- -3.039 0.607 0.791 -0.001 RESID 170 (D): 3.786 ----- -0.408 0.777 0.373 -0.097 RESID 171 (I): 6.507 ----- -0.927 1.441 1.818 -0.461 RESID 172 (D): 3.831 ----- -0.974 0.554 1.252 0.037 RESID 173 (T): 2.951 ----- -1.765 -0.874 0.113 0.592 RESID 176 (S): ----- ----- 1.550 0.804 1.403 ----- RESID 177 (I): -1.015 ----- -0.723 1.676 1.202 0.179 RESID 178 (N): 4.577 ----- 4.432 2.604 2.593 -0.778 RESID 182 (A): 1.370 ----- 1.637 1.445 0.709 0.057 RESID 183 (L): -4.225 ----- 1.164 0.716 -0.448 -0.483 RESID 184 (G): -3.918 ----- 1.056 1.469 ----- -0.709 RESID 185 (V): -0.023 ----- 0.412 1.463 0.741 -0.089 RESID 186 (N): -0.958 ----- -0.742 0.667 0.534 -0.526 RESID 187 (K): 2.931 ----- -0.722 0.137 0.961 -0.452 RESID 189 (K): ----- ----- 1.096 -0.162 ----- ----- RESID 190 (V): 3.522 ----- 0.529 0.632 2.585 -0.036 RESID 191 (D): -1.852 ----- 0.182 1.353 0.853 -0.080 RESID 192 (V): -6.771 ----- 0.119 -0.028 1.590 -0.219 RESID 193 (D): -3.667 ----- 0.709 0.881 -0.001 -0.493 RESID 198 (V): 8.990 ----- -0.158 -1.101 2.102 0.043 RESID 199 (Y): -0.292 ----- -1.807 -1.863 -0.427 0.256 RESID 200 (M): 1.996 ----- ----- -4.938 ----- -0.309 RESID 201 (I): ----- ----- -0.253 1.634 0.024 ----- RESID 202 (G): 3.989 ----- -1.334 2.636 ----- 0.536 RESID 203 (F): -0.703 ----- -0.833 -0.254 1.909 0.088 RESID 204 (G): -0.304 ----- -0.737 2.789 ----- 0.694 RESID 205 (Y): 1.179 ----- -0.309 0.503 1.942 0.129 RESID 206 (K): 3.127 ----- -0.771 -0.183 1.033 0.115 RESID 207 (F): 3.393 ----- -0.428 1.357 0.227 1.201 RESID 208 (L): 0.482 ----- 0.051 0.298 1.691 -0.363 RESID 209 (E): 2.554 ----- 0.520 2.089 -0.086 0.015 DATA CS_STAT_INFO N RMS: 3.886 ppm Count: 154 Average Difference: -0.207 +/- 3.893 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.328 ppm Count: 169 Average Difference: 0.059 +/- 1.330 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 168 Average Difference: -0.544 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 2.107 ppm Count: 148 Average Difference: -1.201 +/- 1.737 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 154 Average Difference: -0.093 +/- 0.632 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 173.079 2.314 RESID 2 (H): CA 53.804 53.804 55.558 -1.754 RESID 2 (H): CB 30.780 30.780 30.429 0.351 RESID 3 (K): N 121.908 121.908 119.305 2.603 RESID 3 (K): C 173.475 173.475 174.961 -1.486 RESID 3 (K): CA 55.027 55.027 54.377 0.650 RESID 3 (K): CB 35.200 35.200 35.218 -0.017 RESID 3 (K): H 8.608 8.608 7.587 1.022 RESID 4 (A): N 120.771 120.771 121.821 -1.050 RESID 4 (A): C 178.118 178.118 177.852 0.266 RESID 4 (A): CA 53.439 53.439 52.261 1.178 RESID 4 (A): CB 18.049 18.049 18.072 -0.023 RESID 4 (A): H 8.581 8.581 8.242 0.339 RESID 5 (G): N 112.807 112.807 113.438 -0.631 RESID 5 (G): C 173.788 173.788 173.899 -0.111 RESID 5 (G): CA 44.820 44.820 44.637 0.183 RESID 5 (G): H 9.170 9.170 9.004 0.166 RESID 6 (D): N 121.504 121.504 120.833 0.671 RESID 6 (D): C 174.307 174.307 174.305 0.002 RESID 6 (D): CA 55.818 55.818 54.777 1.041 RESID 6 (D): CB 41.575 41.575 41.955 -0.379 RESID 6 (D): H 7.619 7.619 7.611 0.008 RESID 7 (F): N 121.212 121.212 123.519 -2.307 RESID 7 (F): C 174.030 174.030 173.662 0.368 RESID 7 (F): CA 56.601 56.601 57.234 -0.633 RESID 7 (F): CB 43.076 43.076 41.352 1.724 RESID 7 (F): H 8.285 8.285 8.542 -0.257 RESID 8 (I): N 128.185 128.185 127.149 1.036 RESID 8 (I): C 173.961 173.961 173.930 0.031 RESID 8 (I): CA 61.723 61.723 59.905 1.818 RESID 8 (I): CB 43.669 43.669 40.445 3.224 RESID 8 (I): H 9.245 9.245 8.193 1.052 RESID 9 (I): N 125.624 125.624 126.834 -1.210 RESID 9 (I): C 173.731 173.731 173.788 -0.057 RESID 9 (I): CA 60.290 60.290 59.756 0.534 RESID 9 (I): CB 42.091 42.091 40.916 1.175 RESID 9 (I): H 8.628 8.628 8.148 0.480 RESID 10 (R): N 125.025 125.025 127.365 -2.340 RESID 10 (R): C 175.074 175.074 174.744 0.330 RESID 10 (R): CA 54.494 54.494 53.792 0.702 RESID 10 (R): CB 32.772 32.772 35.020 -2.248 RESID 10 (R): H 9.225 9.225 8.743 0.482 RESID 11 (G): N 106.141 106.141 109.751 -3.610 RESID 11 (G): C 171.959 171.959 172.375 -0.416 RESID 11 (G): CA 45.207 45.207 45.749 -0.542 RESID 11 (G): H 8.885 8.885 8.859 0.026 RESID 12 (G): N 107.818 107.818 108.274 -0.456 RESID 12 (G): C 171.465 171.465 171.794 -0.329 RESID 12 (G): CA 47.313 47.313 44.480 2.833 RESID 12 (G): H 8.433 8.433 8.033 0.400 RESID 13 (F): N 120.233 120.233 115.569 4.664 RESID 13 (F): C 174.056 174.056 173.901 0.155 RESID 13 (F): CA 57.151 57.151 55.787 1.364 RESID 13 (F): CB 41.625 41.625 39.917 1.708 RESID 13 (F): H 8.606 8.606 7.880 0.726 RESID 18 (P): C 176.552 176.552 176.132 0.420 RESID 18 (P): CA 64.091 64.091 63.498 0.593 RESID 18 (P): CB 33.649 33.649 32.979 0.670 RESID 19 (D): N 121.094 121.094 118.698 2.396 RESID 19 (D): C 176.047 176.047 175.175 0.872 RESID 19 (D): CA 55.274 55.274 53.596 1.678 RESID 19 (D): CB 42.043 42.043 40.458 1.585 RESID 19 (D): H 8.372 8.372 8.183 0.189 RESID 20 (D): N 123.179 123.179 121.257 1.922 RESID 20 (D): C 176.790 176.790 177.341 -0.551 RESID 20 (D): CA 55.095 55.095 54.730 0.365 RESID 20 (D): CB 41.834 41.834 40.680 1.154 RESID 20 (D): H 8.357 8.357 8.157 0.200 RESID 21 (S): N 117.319 117.319 114.202 3.117 RESID 21 (S): C 175.218 175.218 174.202 1.016 RESID 21 (S): CA 60.134 60.134 58.617 1.516 RESID 21 (S): CB 64.701 64.701 62.601 2.100 RESID 21 (S): H 8.398 8.398 8.187 0.211 RESID 22 (S): N 117.994 117.994 115.603 2.391 RESID 22 (S): C 174.877 174.877 174.973 -0.096 RESID 22 (S): CA 59.839 59.839 58.093 1.746 RESID 22 (S): CB 64.669 64.669 63.829 0.840 RESID 22 (S): H 8.314 8.314 7.956 0.358 RESID 23 (S): N 117.809 117.809 116.130 1.679 RESID 23 (S): C 174.298 174.298 173.580 0.718 RESID 23 (S): CA 59.629 59.629 58.906 0.723 RESID 23 (S): CB 64.802 64.802 63.634 1.168 RESID 23 (S): H 8.143 8.143 8.336 -0.193 RESID 24 (D): N 122.829 122.829 123.235 -0.406 RESID 24 (D): C 176.250 176.250 175.300 0.950 RESID 24 (D): CA 55.493 55.493 54.198 1.295 RESID 24 (D): CB 41.841 41.841 40.338 1.503 RESID 24 (D): H 8.234 8.234 8.592 -0.358 RESID 25 (I): N 120.717 120.717 118.236 2.481 RESID 25 (I): C 176.204 176.204 175.450 0.754 RESID 25 (I): CA 62.556 62.556 60.373 2.183 RESID 25 (I): CB 39.668 39.668 38.142 1.526 RESID 25 (I): H 7.884 7.884 7.994 -0.110 RESID 26 (K): N 124.527 124.527 122.813 1.714 RESID 26 (K): C 176.616 176.616 175.893 0.723 RESID 26 (K): CA 57.192 57.192 55.992 1.200 RESID 26 (K): CB 33.809 33.809 32.114 1.695 RESID 26 (K): H 8.164 8.164 7.936 0.228 RESID 27 (L): N 123.292 123.292 121.984 1.308 RESID 27 (L): C 177.077 177.077 176.560 0.517 RESID 27 (L): CA 56.173 56.173 55.734 0.439 RESID 27 (L): CB 43.317 43.317 42.111 1.206 RESID 27 (L): H 8.100 8.100 8.288 -0.188 RESID 28 (D): N 121.059 121.059 119.006 2.053 RESID 28 (D): C 176.929 176.929 176.066 0.863 RESID 28 (D): CA 55.348 55.348 53.544 1.804 RESID 28 (D): CB 42.075 42.075 41.371 0.704 RESID 28 (D): H 8.209 8.209 7.739 0.470 RESID 29 (G): N 110.032 110.032 108.277 1.755 RESID 29 (G): C 174.364 174.364 173.547 0.817 RESID 29 (G): CA 46.878 46.878 44.896 1.982 RESID 29 (G): H 8.274 8.274 8.323 -0.049 RESID 30 (A): N 124.102 124.102 126.457 -2.355 RESID 30 (A): C 178.005 178.005 177.182 0.823 RESID 30 (A): CA 53.824 53.824 51.835 1.989 RESID 30 (A): CB 20.127 20.127 20.589 -0.462 RESID 30 (A): H 8.085 8.085 8.077 0.008 RESID 31 (K): N 119.810 119.810 123.846 -4.036 RESID 31 (K): C 176.650 176.650 177.140 -0.490 RESID 31 (K): CA 57.472 57.472 56.389 1.083 RESID 31 (K): CB 33.948 33.948 33.024 0.924 RESID 31 (K): H 8.075 8.075 8.585 -0.510 RESID 32 (Q): N 121.045 121.045 121.440 -0.395 RESID 32 (Q): C 175.862 175.862 178.047 -2.185 RESID 32 (Q): CA 56.939 56.939 57.700 -0.761 RESID 32 (Q): CB 30.194 30.194 28.933 1.261 RESID 32 (Q): H 8.182 8.182 8.675 -0.493 RESID 33 (R): N 122.683 122.683 119.609 3.074 RESID 33 (R): C 176.492 176.492 177.250 -0.758 RESID 33 (R): CA 57.082 57.082 57.519 -0.437 RESID 33 (R): CB 31.952 31.952 30.545 1.407 RESID 33 (R): H 8.288 8.288 8.327 -0.039 RESID 36 (K): C 176.028 176.028 174.801 1.227 RESID 36 (K): CA 57.223 57.223 57.118 0.105 RESID 36 (K): CB 34.262 34.262 31.679 2.583 RESID 37 (A): N 125.793 125.793 121.057 4.736 RESID 37 (A): C 177.567 177.567 177.463 0.104 RESID 37 (A): CA 53.568 53.568 51.982 1.586 RESID 37 (A): CB 20.408 20.408 19.692 0.716 RESID 37 (A): H 8.329 8.329 7.974 0.355 RESID 38 (T): N 113.398 113.398 119.278 -5.880 RESID 38 (T): C 174.556 174.556 174.694 -0.138 RESID 38 (T): CA 62.551 62.551 62.702 -0.151 RESID 38 (T): CB 71.054 71.054 69.173 1.881 RESID 38 (T): H 8.007 8.007 8.639 -0.632 RESID 39 (V): N 120.865 120.865 119.902 0.963 RESID 39 (V): C 175.523 175.523 174.397 1.126 RESID 39 (V): CA 63.100 63.100 62.836 0.264 RESID 39 (V): CB 34.044 34.044 31.144 2.900 RESID 39 (V): H 8.043 8.043 7.820 0.223 RESID 40 (D): N 124.053 124.053 119.840 4.213 RESID 40 (D): C 176.132 176.132 176.428 -0.296 RESID 40 (D): CA 55.281 55.281 54.316 0.964 RESID 40 (D): CB 42.219 42.219 41.187 1.032 RESID 40 (D): H 8.333 8.333 8.189 0.144 RESID 41 (S): N 115.655 115.655 116.420 -0.765 RESID 41 (S): C 174.147 174.147 173.811 0.336 RESID 41 (S): CA 59.367 59.367 57.728 1.639 RESID 41 (S): CB 65.027 65.027 63.646 1.381 RESID 41 (S): H 8.142 8.142 7.974 0.168 RESID 42 (D): N 123.005 123.005 127.210 -4.205 RESID 42 (D): C 176.578 176.578 175.766 0.812 RESID 42 (D): CA 55.439 55.439 55.294 0.145 RESID 42 (D): CB 42.404 42.404 41.079 1.325 RESID 42 (D): H 8.433 8.433 8.581 -0.148 RESID 43 (T): C 176.244 176.244 174.231 2.013 RESID 43 (T): CA 62.772 62.772 61.502 1.270 RESID 43 (T): CB 71.018 71.018 69.237 1.781 RESID 44 (Q): N 123.824 123.824 120.467 3.357 RESID 44 (Q): C 177.061 177.061 175.451 1.610 RESID 44 (Q): CA 57.279 57.279 55.066 2.213 RESID 44 (Q): CB 33.662 33.662 31.029 2.633 RESID 44 (Q): H 8.270 8.270 7.850 0.420 RESID 45 (L): N 122.159 122.159 121.109 1.050 RESID 45 (L): C 176.419 176.419 176.318 0.101 RESID 45 (L): CA 56.118 56.118 53.703 2.415 RESID 45 (L): CB 42.621 42.621 44.171 -1.550 RESID 45 (L): H 7.940 7.940 8.446 -0.506 RESID 46 (G): N 107.861 107.861 106.766 1.095 RESID 46 (G): C 171.538 171.538 171.874 -0.336 RESID 46 (G): CA 44.775 44.775 45.880 -1.105 RESID 46 (G): H 8.566 8.566 7.942 0.624 RESID 47 (L): N 122.959 122.959 121.872 1.087 RESID 47 (L): C 175.422 175.422 175.264 0.158 RESID 47 (L): CA 54.331 54.331 54.419 -0.088 RESID 47 (L): CB 48.343 48.343 46.896 1.447 RESID 47 (L): H 8.457 8.457 8.065 0.392 RESID 48 (T): N 112.144 112.144 113.071 -0.927 RESID 48 (T): C 172.347 172.347 172.993 -0.646 RESID 48 (T): CA 59.573 59.573 59.617 -0.044 RESID 48 (T): CB 72.843 72.843 72.217 0.626 RESID 48 (T): H 8.814 8.814 8.806 0.008 RESID 49 (F): N 118.787 118.787 119.624 -0.837 RESID 49 (F): C 174.623 174.623 175.939 -1.316 RESID 49 (F): CA 55.737 55.737 56.272 -0.535 RESID 49 (F): CB 42.986 42.986 41.211 1.775 RESID 49 (F): H 8.455 8.455 8.426 0.029 RESID 50 (T): N 121.279 121.279 120.170 1.109 RESID 50 (T): C 173.272 173.272 173.512 -0.240 RESID 50 (T): CA 63.315 63.315 61.037 2.278 RESID 50 (T): CB 74.327 74.327 70.181 4.146 RESID 50 (T): H 9.372 9.372 9.016 0.356 RESID 51 (Y): N 126.005 126.005 126.611 -0.606 RESID 51 (Y): C 174.837 174.837 175.359 -0.522 RESID 51 (Y): CA 56.860 56.860 56.770 0.090 RESID 51 (Y): CB 42.447 42.447 40.128 2.319 RESID 51 (Y): H 9.157 9.157 8.263 0.894 RESID 52 (M): N 127.601 127.601 126.468 1.133 RESID 52 (M): C 174.466 174.466 174.831 -0.365 RESID 52 (M): CA 53.171 53.171 55.254 -2.083 RESID 52 (M): CB 29.467 29.467 32.556 -3.089 RESID 52 (M): H 7.998 7.998 8.176 -0.178 RESID 53 (F): N 123.918 123.918 126.901 -2.983 RESID 53 (F): C 173.685 173.685 175.393 -1.708 RESID 53 (F): CA 57.614 57.614 56.401 1.213 RESID 53 (F): CB 40.111 40.111 42.706 -2.595 RESID 53 (F): H 7.762 7.762 8.507 -0.745 RESID 54 (A): N 125.892 125.892 123.007 2.885 RESID 54 (A): C 174.976 174.976 178.048 -3.072 RESID 54 (A): CA 51.443 51.443 53.526 -2.083 RESID 54 (A): CB 23.534 23.534 19.390 4.144 RESID 54 (A): H 8.396 8.396 8.537 -0.141 RESID 55 (D): N 118.951 118.951 120.463 -1.512 RESID 55 (D): C 174.777 174.777 176.066 -1.289 RESID 55 (D): CA 59.139 59.139 57.278 1.861 RESID 55 (D): CB 40.948 40.948 40.564 0.384 RESID 55 (D): H 8.632 8.632 9.089 -0.457 RESID 56 (K): N 106.363 106.363 114.049 -7.686 RESID 56 (K): C 174.930 174.930 175.393 -0.463 RESID 56 (K): CA 55.870 55.870 56.533 -0.663 RESID 56 (K): CB 35.437 35.437 31.422 4.015 RESID 56 (K): H 7.300 7.300 8.553 -1.253 RESID 57 (W): N 115.784 115.784 122.483 -6.699 RESID 57 (W): C 173.960 173.960 176.594 -2.634 RESID 57 (W): CA 55.957 55.957 57.729 -1.772 RESID 57 (W): CB 35.176 35.176 32.736 2.440 RESID 57 (W): H 6.612 6.612 8.131 -1.519 RESID 58 (G): N 107.657 107.657 107.428 0.229 RESID 58 (G): C 172.720 172.720 172.181 0.539 RESID 58 (G): CA 45.784 45.784 45.743 0.041 RESID 58 (G): H 9.271 9.271 8.292 0.979 RESID 59 (V): N 118.434 118.434 125.705 -7.271 RESID 59 (V): C 172.973 172.973 175.014 -2.041 RESID 59 (V): CA 60.638 60.638 61.497 -0.859 RESID 59 (V): CB 36.036 36.036 32.875 3.161 RESID 59 (V): H 9.080 9.080 8.207 0.873 RESID 60 (E): N 127.915 127.915 129.279 -1.364 RESID 60 (E): C 174.464 174.464 174.489 -0.025 RESID 60 (E): CA 53.751 53.751 54.278 -0.527 RESID 60 (E): CB 36.042 36.042 33.262 2.780 RESID 60 (E): H 9.431 9.431 9.124 0.307 RESID 61 (L): N 127.764 127.764 127.021 0.743 RESID 61 (L): C 174.746 174.746 174.982 -0.236 RESID 61 (L): CA 53.991 53.991 53.352 0.639 RESID 61 (L): CB 46.880 46.880 46.136 0.744 RESID 61 (L): H 8.730 8.730 8.185 0.545 RESID 62 (V): N 126.465 126.465 123.012 3.453 RESID 62 (V): C 174.453 174.453 174.803 -0.350 RESID 62 (V): CA 62.285 62.285 61.627 0.658 RESID 62 (V): CB 35.086 35.086 32.566 2.520 RESID 62 (V): H 9.068 9.068 9.028 0.040 RESID 63 (A): N 130.444 130.444 128.805 1.639 RESID 63 (A): C 174.030 174.030 175.532 -1.502 RESID 63 (A): CA 51.250 51.250 51.850 -0.600 RESID 63 (A): CB 23.503 23.503 22.626 0.877 RESID 63 (A): H 9.124 9.124 8.354 0.770 RESID 64 (A): N 121.285 121.285 126.677 -5.392 RESID 64 (A): C 176.843 176.843 177.238 -0.395 RESID 64 (A): CA 52.170 52.170 51.850 0.320 RESID 64 (A): CB 23.172 23.172 19.787 3.385 RESID 64 (A): H 7.995 7.995 8.757 -0.762 RESID 65 (T): N 109.734 109.734 112.658 -2.924 RESID 65 (T): C 176.739 176.739 173.962 2.777 RESID 65 (T): CA 61.660 61.660 60.399 1.261 RESID 65 (T): CB 68.341 68.341 68.942 -0.601 RESID 65 (T): H 8.108 8.108 8.212 -0.104 RESID 67 (F): N 123.676 123.676 115.821 7.855 RESID 67 (F): CA 56.849 56.849 57.110 -0.261 RESID 67 (F): H 8.382 8.382 7.796 0.586 RESID 74 (K): C 177.704 177.704 175.794 1.910 RESID 74 (K): CA 56.028 56.028 55.592 0.436 RESID 74 (K): CB 34.062 34.062 32.018 2.044 RESID 75 (G): N 108.841 108.841 106.936 1.905 RESID 75 (G): C 174.405 174.405 173.326 1.079 RESID 75 (G): CA 46.712 46.712 44.586 2.126 RESID 75 (G): H 8.069 8.069 7.737 0.332 RESID 76 (L): N 120.093 120.093 120.175 -0.082 RESID 76 (L): C 176.997 176.997 176.068 0.929 RESID 76 (L): CA 56.180 56.180 55.052 1.128 RESID 76 (L): CB 45.997 45.997 42.370 3.627 RESID 76 (L): H 7.623 7.623 8.592 -0.969 RESID 79 (G): C 175.675 175.675 173.229 2.446 RESID 79 (G): CA 47.099 47.099 45.148 1.951 RESID 80 (L): N 130.062 130.062 123.965 6.097 RESID 80 (L): C 176.062 176.062 175.423 0.639 RESID 80 (L): CA 55.404 55.404 54.650 0.754 RESID 80 (L): CB 43.006 43.006 43.851 -0.845 RESID 80 (L): H 9.441 9.441 7.999 1.442 RESID 81 (D): N 124.816 124.816 125.616 -0.800 RESID 81 (D): C 178.992 178.992 175.744 3.248 RESID 81 (D): CA 55.769 55.769 53.997 1.772 RESID 81 (D): CB 41.947 41.947 41.556 0.391 RESID 81 (D): H 7.854 7.854 8.654 -0.800 RESID 91 (P): C 175.297 175.297 175.365 -0.068 RESID 91 (P): CA 61.833 61.833 62.792 -0.959 RESID 91 (P): CB 33.531 33.531 32.669 0.862 RESID 92 (A): N 123.521 123.521 125.529 -2.008 RESID 92 (A): C 175.643 175.643 176.113 -0.470 RESID 92 (A): CA 52.675 52.675 51.005 1.670 RESID 92 (A): CB 22.725 22.725 22.965 -0.240 RESID 92 (A): H 8.829 8.829 8.082 0.747 RESID 93 (T): N 117.599 117.599 118.872 -1.273 RESID 93 (T): C 171.440 171.440 173.202 -1.762 RESID 93 (T): CA 62.066 62.066 61.641 0.425 RESID 93 (T): CB 72.352 72.352 70.896 1.456 RESID 93 (T): H 8.237 8.237 8.155 0.082 RESID 94 (L): N 129.530 129.530 128.128 1.402 RESID 94 (L): C 174.995 174.995 175.000 -0.005 RESID 94 (L): CA 54.194 54.194 54.371 -0.177 RESID 94 (L): CB 47.165 47.165 44.919 2.246 RESID 94 (L): H 8.732 8.732 8.313 0.419 RESID 95 (L): N 124.181 124.181 118.145 6.036 RESID 95 (L): C 175.270 175.270 174.236 1.034 RESID 95 (L): CA 55.533 55.533 54.179 1.354 RESID 95 (L): CB 46.672 46.672 45.524 1.148 RESID 95 (L): H 9.485 9.485 8.894 0.591 RESID 96 (L): N 123.444 123.444 123.263 0.181 RESID 96 (L): C 174.997 174.997 175.453 -0.456 RESID 96 (L): CA 55.313 55.313 53.487 1.825 RESID 96 (L): CB 45.148 45.148 44.415 0.733 RESID 96 (L): H 8.836 8.836 8.919 -0.083 RESID 97 (Q): N 121.545 121.545 124.692 -3.147 RESID 97 (Q): C 174.324 174.324 173.839 0.485 RESID 97 (Q): CA 55.388 55.388 52.983 2.405 RESID 97 (Q): CB 37.524 37.524 32.195 5.329 RESID 97 (Q): H 9.566 9.566 9.111 0.455 RESID 98 (Y): N 122.246 122.246 115.446 6.800 RESID 98 (Y): C 173.409 173.409 174.565 -1.156 RESID 98 (Y): CA 55.655 55.655 54.536 1.119 RESID 98 (Y): CB 43.208 43.208 40.776 2.432 RESID 98 (Y): H 9.053 9.053 8.705 0.348 RESID 99 (Y): N 126.872 126.872 122.233 4.639 RESID 99 (Y): C 175.310 175.310 175.868 -0.558 RESID 99 (Y): CA 54.756 54.756 55.671 -0.915 RESID 99 (Y): CB 39.635 39.635 38.155 1.480 RESID 99 (Y): H 8.344 8.344 9.684 -1.340 RESID 100 (P): C 178.304 178.304 177.052 1.252 RESID 100 (P): CA 65.410 65.410 64.761 0.649 RESID 100 (P): CB 33.107 33.107 32.516 0.591 RESID 101 (M): N 114.703 114.703 117.067 -2.364 RESID 101 (M): C 178.218 178.218 175.401 2.817 RESID 101 (M): CA 54.147 54.147 54.266 -0.119 RESID 101 (M): CB 30.956 30.956 32.867 -1.911 RESID 101 (M): H 9.432 9.432 8.066 1.366 RESID 102 (G): N 117.671 117.671 108.364 9.307 RESID 102 (G): C 175.611 175.611 173.927 1.684 RESID 102 (G): CA 47.452 47.452 45.153 2.300 RESID 102 (G): H 8.671 8.671 7.688 0.983 RESID 103 (G): N 111.298 111.298 111.761 -0.463 RESID 103 (G): C 174.054 174.054 173.611 0.443 RESID 103 (G): CA 46.820 46.820 45.344 1.476 RESID 103 (G): H 9.436 9.436 8.339 1.097 RESID 104 (T): N 109.330 109.330 112.734 -3.404 RESID 104 (T): C 174.248 174.248 173.899 0.349 RESID 104 (T): CA 61.454 61.454 60.606 0.848 RESID 104 (T): CB 72.711 72.711 69.664 3.047 RESID 104 (T): H 7.321 7.321 7.544 -0.223 RESID 105 (N): C 175.032 175.032 175.328 -0.296 RESID 105 (N): CA 53.413 53.413 53.308 0.105 RESID 105 (N): CB 38.843 38.843 38.624 0.219 RESID 106 (S): N 113.116 113.116 115.978 -2.862 RESID 106 (S): C 175.961 175.961 174.153 1.808 RESID 106 (S): CA 59.289 59.289 58.673 0.616 RESID 106 (S): CB 65.208 65.208 64.237 0.970 RESID 106 (S): H 7.487 7.487 7.423 0.064 RESID 107 (A): N 132.317 132.317 123.612 8.705 RESID 107 (A): C 176.554 176.554 176.463 0.091 RESID 107 (A): CA 54.999 54.999 52.859 2.140 RESID 107 (A): CB 19.530 19.530 18.794 0.736 RESID 107 (A): H 8.891 8.891 7.994 0.897 RESID 108 (F): N 116.265 116.265 118.747 -2.482 RESID 108 (F): C 174.254 174.254 175.903 -1.649 RESID 108 (F): CA 56.664 56.664 55.986 0.678 RESID 108 (F): CB 41.235 41.235 39.846 1.389 RESID 108 (F): H 7.592 7.592 7.382 0.210 RESID 109 (Q): N 128.401 128.401 121.100 7.301 RESID 109 (Q): C 172.298 172.298 174.158 -1.860 RESID 109 (Q): CA 52.937 52.937 52.735 0.202 RESID 109 (Q): CB 29.980 29.980 29.141 0.839 RESID 109 (Q): H 9.095 9.095 8.592 0.503 RESID 110 (P): C 175.005 175.005 175.701 -0.696 RESID 110 (P): CA 62.224 62.224 62.366 -0.142 RESID 110 (P): CB 34.129 34.129 32.265 1.864 RESID 111 (Y): N 115.731 115.731 117.005 -1.274 RESID 111 (Y): C 173.783 173.783 173.457 0.326 RESID 111 (Y): CA 57.072 57.072 55.376 1.696 RESID 111 (Y): CB 39.435 39.435 40.809 -1.374 RESID 111 (Y): H 8.510 8.510 8.526 -0.016 RESID 112 (G): N 103.737 103.737 105.705 -1.968 RESID 112 (G): C 172.014 172.014 171.804 0.210 RESID 112 (G): CA 44.644 44.644 44.145 0.499 RESID 112 (G): H 8.149 8.149 7.981 0.168 RESID 113 (G): N 108.372 108.372 107.117 1.255 RESID 113 (G): C 171.486 171.486 172.204 -0.718 RESID 113 (G): CA 46.840 46.840 45.926 0.914 RESID 113 (G): H 9.028 9.028 8.562 0.466 RESID 114 (L): N 120.469 120.469 115.668 4.801 RESID 114 (L): C 175.878 175.878 175.019 0.859 RESID 114 (L): CA 54.611 54.611 52.835 1.776 RESID 114 (L): CB 48.977 48.977 44.642 4.335 RESID 114 (L): H 8.741 8.741 7.888 0.853 RESID 115 (G): N 111.145 111.145 104.803 6.342 RESID 115 (G): C 171.336 171.336 172.039 -0.703 RESID 115 (G): CA 47.855 47.855 45.855 2.000 RESID 115 (G): H 8.952 8.952 8.489 0.463 RESID 116 (V): N 118.641 118.641 114.587 4.054 RESID 116 (V): C 172.617 172.617 173.920 -1.303 RESID 116 (V): CA 60.716 60.716 59.475 1.241 RESID 116 (V): CB 37.372 37.372 35.142 2.230 RESID 116 (V): H 8.844 8.844 8.870 -0.026 RESID 117 (N): N 123.839 123.839 120.148 3.691 RESID 117 (N): C 171.105 171.105 173.015 -1.910 RESID 117 (N): CA 52.942 52.942 52.725 0.217 RESID 117 (N): CB 44.578 44.578 42.388 2.191 RESID 117 (N): H 9.647 9.647 8.244 1.403 RESID 118 (Y): N 125.160 125.160 127.355 -2.195 RESID 118 (Y): C 174.349 174.349 173.223 1.126 RESID 118 (Y): CA 56.557 56.557 57.735 -1.178 RESID 118 (Y): CB 42.564 42.564 40.711 1.853 RESID 118 (Y): H 8.989 8.989 8.042 0.947 RESID 119 (T): N 124.319 124.319 121.525 2.794 RESID 119 (T): C 171.231 171.231 173.538 -2.307 RESID 119 (T): CA 62.951 62.951 59.961 2.990 RESID 119 (T): CB 72.427 72.427 70.290 2.137 RESID 119 (T): H 8.806 8.806 8.032 0.774 RESID 120 (T): N 119.978 119.978 122.515 -2.537 RESID 120 (T): C 171.174 171.174 173.534 -2.360 RESID 120 (T): CA 59.197 59.197 61.354 -2.157 RESID 120 (T): CB 72.088 72.088 69.325 2.764 RESID 120 (T): H 7.559 7.559 8.268 -0.709 RESID 121 (F): C 175.289 175.289 174.160 1.129 RESID 121 (F): CB 44.369 44.369 42.399 1.970 RESID 122 (F): N 117.578 117.578 122.906 -5.328 RESID 122 (F): C 172.555 172.555 176.258 -3.703 RESID 122 (F): CA 56.884 56.884 57.356 -0.472 RESID 122 (F): CB 40.231 40.231 39.846 0.385 RESID 122 (F): H 8.541 8.541 8.427 0.114 RESID 123 (D): N 116.448 116.448 123.599 -7.151 RESID 123 (D): C 175.240 175.240 176.305 -1.065 RESID 123 (D): CA 55.834 55.834 56.113 -0.279 RESID 123 (D): CB 39.844 39.844 41.309 -1.465 RESID 123 (D): H 8.940 8.940 8.526 0.414 RESID 124 (E): C 177.545 177.545 175.542 2.003 RESID 124 (E): CA 59.890 59.890 56.346 3.544 RESID 124 (E): CB 29.458 29.458 30.798 -1.340 RESID 125 (D): N 126.424 126.424 123.695 2.729 RESID 125 (D): C 176.191 176.191 177.061 -0.870 RESID 125 (D): CA 54.011 54.011 55.243 -1.232 RESID 125 (D): CB 43.549 43.549 41.518 2.031 RESID 125 (D): H 9.100 9.100 8.703 0.397 RESID 126 (L): N 127.990 127.990 122.548 5.442 RESID 126 (L): C 175.808 175.808 175.878 -0.070 RESID 126 (L): CA 56.268 56.268 54.239 2.029 RESID 126 (L): CB 44.856 44.856 40.770 4.086 RESID 126 (L): H 8.570 8.570 7.939 0.631 RESID 127 (A): N 124.126 124.126 127.049 -2.923 RESID 127 (A): C 179.833 179.833 176.922 2.911 RESID 127 (A): CA 52.721 52.721 52.339 0.382 RESID 127 (A): CB 20.059 20.059 19.747 0.312 RESID 127 (A): H 7.885 7.885 8.323 -0.438 RESID 129 (N): C 176.927 176.927 175.031 1.896 RESID 129 (N): CB 37.473 37.473 40.489 -3.016 RESID 130 (R): N 117.748 117.748 124.548 -6.800 RESID 130 (R): C 179.430 179.430 177.715 1.715 RESID 130 (R): CA 56.843 56.843 58.670 -1.827 RESID 130 (R): CB 30.326 30.326 30.421 -0.095 RESID 130 (R): H 7.435 7.435 8.797 -1.362 RESID 131 (K): N 122.261 122.261 119.645 2.616 RESID 131 (K): C 180.937 180.937 177.445 3.492 RESID 131 (K): CA 60.461 60.461 58.228 2.233 RESID 131 (K): CB 32.911 32.911 31.780 1.131 RESID 131 (K): H 7.945 7.945 8.170 -0.225 RESID 132 (A): N 122.083 122.083 122.187 -0.104 RESID 132 (A): C 178.748 178.748 178.769 -0.021 RESID 132 (A): CA 55.369 55.369 54.431 0.938 RESID 132 (A): CB 19.129 19.129 18.017 1.112 RESID 132 (A): H 7.770 7.770 7.911 -0.141 RESID 133 (Q): N 116.102 116.102 116.325 -0.223 RESID 133 (Q): C 175.525 175.525 177.293 -1.768 RESID 133 (Q): CA 57.098 57.098 55.317 1.781 RESID 133 (Q): CB 30.355 30.355 29.575 0.780 RESID 133 (Q): H 7.302 7.302 7.875 -0.573 RESID 134 (G): N 104.444 104.444 110.651 -6.207 RESID 134 (G): C 174.460 174.460 174.240 0.220 RESID 134 (G): CA 45.882 45.882 45.782 0.100 RESID 134 (G): H 7.596 7.596 7.678 -0.082 RESID 135 (F): N 119.775 119.775 119.265 0.510 RESID 135 (F): C 174.922 174.922 175.835 -0.913 RESID 135 (F): CA 58.894 58.894 57.332 1.562 RESID 135 (F): CB 40.291 40.291 37.672 2.619 RESID 135 (F): H 7.737 7.737 8.311 -0.574 RESID 136 (S): N 115.673 115.673 120.563 -4.890 RESID 136 (S): C 174.415 174.415 174.660 -0.245 RESID 136 (S): CA 59.679 59.679 59.536 0.143 RESID 136 (S): CB 66.246 66.246 64.285 1.961 RESID 136 (S): H 8.862 8.862 8.781 0.081 RESID 137 (S): N 114.341 114.341 117.031 -2.690 RESID 137 (S): C 172.164 172.164 174.004 -1.840 RESID 137 (S): CA 58.955 58.955 57.667 1.288 RESID 137 (S): CB 65.592 65.592 64.136 1.456 RESID 137 (S): H 7.912 7.912 8.265 -0.353 RESID 138 (M): N 120.555 120.555 123.194 -2.639 RESID 138 (M): C 173.189 173.189 176.324 -3.135 RESID 138 (M): CA 55.879 55.879 55.689 0.190 RESID 138 (M): CB 36.962 36.962 33.023 3.939 RESID 138 (M): H 8.461 8.461 8.510 -0.049 RESID 141 (Q): C 176.182 176.182 175.091 1.091 RESID 141 (Q): CB 31.435 31.435 28.760 2.675 RESID 142 (D): N 124.414 124.414 124.045 0.369 RESID 142 (D): C 175.702 175.702 174.809 0.893 RESID 142 (D): CA 56.307 56.307 54.746 1.561 RESID 142 (D): CB 41.738 41.738 42.443 -0.705 RESID 142 (D): H 8.728 8.728 8.418 0.310 RESID 143 (S): N 114.920 114.920 117.422 -2.502 RESID 143 (S): C 172.289 172.289 173.464 -1.175 RESID 143 (S): CA 57.652 57.652 58.012 -0.360 RESID 143 (S): CB 66.215 66.215 64.437 1.778 RESID 143 (S): H 8.703 8.703 8.336 0.367 RESID 144 (W): N 126.444 126.444 125.825 0.619 RESID 144 (W): C 177.307 177.307 176.512 0.795 RESID 144 (W): CA 56.875 56.875 56.591 0.284 RESID 144 (W): CB 33.364 33.364 31.396 1.968 RESID 144 (W): H 8.101 8.101 8.557 -0.456 RESID 145 (G): N 108.757 108.757 111.280 -2.523 RESID 145 (G): C 171.985 171.985 172.323 -0.338 RESID 145 (G): CA 46.548 46.548 43.598 2.950 RESID 145 (G): H 8.889 8.889 8.319 0.570 RESID 146 (L): N 121.579 121.579 121.438 0.141 RESID 146 (L): C 174.909 174.909 176.120 -1.211 RESID 146 (L): CA 56.175 56.175 54.002 2.173 RESID 146 (L): CB 45.163 45.163 43.301 1.862 RESID 146 (L): H 9.035 9.035 8.547 0.488 RESID 147 (A): N 121.342 121.342 128.334 -6.992 RESID 147 (A): C 175.588 175.588 176.022 -0.434 RESID 147 (A): CA 50.934 50.934 49.973 0.961 RESID 147 (A): CB 25.105 25.105 22.777 2.328 RESID 147 (A): H 8.123 8.123 9.108 -0.985 RESID 148 (G): N 106.598 106.598 105.798 0.800 RESID 148 (G): C 171.829 171.829 172.223 -0.394 RESID 148 (G): CA 44.748 44.748 45.140 -0.392 RESID 148 (G): H 9.216 9.216 8.033 1.183 RESID 149 (E): N 122.775 122.775 120.152 2.623 RESID 149 (E): C 174.078 174.078 174.159 -0.081 RESID 149 (E): CA 55.802 55.802 55.983 -0.181 RESID 149 (E): CB 38.415 38.415 34.690 3.725 RESID 149 (E): H 8.493 8.493 8.296 0.197 RESID 150 (L): N 126.310 126.310 123.900 2.410 RESID 150 (L): C 174.309 174.309 174.855 -0.546 RESID 150 (L): CA 54.942 54.942 54.282 0.660 RESID 150 (L): CB 48.491 48.491 45.864 2.627 RESID 150 (L): H 8.580 8.580 8.163 0.417 RESID 151 (G): N 109.909 109.909 110.763 -0.854 RESID 151 (G): C 170.538 170.538 171.356 -0.818 RESID 151 (G): CA 46.620 46.620 46.050 0.570 RESID 151 (G): H 8.115 8.115 8.655 -0.539 RESID 152 (F): N 111.012 111.012 114.015 -3.003 RESID 152 (F): C 171.455 171.455 172.831 -1.376 RESID 152 (F): CA 58.712 58.712 56.123 2.589 RESID 152 (F): CB 42.495 42.495 41.854 0.641 RESID 152 (F): H 8.365 8.365 8.455 -0.090 RESID 153 (D): N 119.057 119.057 121.342 -2.285 RESID 153 (D): C 176.522 176.522 175.560 0.962 RESID 153 (D): CA 53.466 53.466 52.782 0.684 RESID 153 (D): CB 45.097 45.097 44.085 1.012 RESID 153 (D): H 8.014 8.014 8.579 -0.565 RESID 154 (Y): N 123.640 123.640 123.846 -0.206 RESID 154 (Y): C 175.593 175.593 174.435 1.158 RESID 154 (Y): CA 57.888 57.888 55.487 2.401 RESID 154 (Y): CB 42.822 42.822 38.083 4.739 RESID 154 (Y): H 9.744 9.744 8.242 1.502 RESID 155 (M): N 126.409 126.409 120.038 6.371 RESID 155 (M): C 174.938 174.938 175.726 -0.788 RESID 155 (M): CA 55.410 55.410 55.468 -0.058 RESID 155 (M): CB 29.170 29.170 33.436 -4.266 RESID 155 (M): H 8.659 8.659 8.283 0.376 RESID 156 (L): N 125.396 125.396 122.937 2.459 RESID 156 (L): C 177.567 177.567 177.756 -0.189 RESID 156 (L): CA 56.573 56.573 55.484 1.089 RESID 156 (L): CB 43.912 43.912 42.441 1.471 RESID 156 (L): H 9.232 9.232 8.555 0.677 RESID 157 (N): N 114.903 114.903 113.786 1.117 RESID 157 (N): C 173.568 173.568 175.632 -2.064 RESID 157 (N): CA 53.192 53.192 55.079 -1.887 RESID 157 (N): CB 37.911 37.911 36.849 1.062 RESID 157 (N): H 8.099 8.099 8.178 -0.079 RESID 158 (E): N 114.724 114.724 118.544 -3.820 RESID 158 (E): C 176.032 176.032 177.553 -1.521 RESID 158 (E): CA 60.678 60.678 58.359 2.318 RESID 158 (E): CB 30.515 30.515 30.374 0.141 RESID 158 (E): H 8.625 8.625 8.605 0.020 RESID 159 (H): N 111.022 111.022 114.848 -3.826 RESID 159 (H): C 173.158 173.158 173.641 -0.483 RESID 159 (H): CA 57.436 57.436 56.583 0.853 RESID 159 (H): CB 33.392 33.392 31.955 1.437 RESID 159 (H): H 8.201 8.201 8.245 -0.044 RESID 160 (A): N 122.967 122.967 120.755 2.212 RESID 160 (A): C 176.212 176.212 174.825 1.387 RESID 160 (A): CA 52.322 52.322 51.429 0.892 RESID 160 (A): CB 22.426 22.426 21.327 1.099 RESID 160 (A): H 8.389 8.389 7.569 0.820 RESID 161 (L): N 116.648 116.648 117.627 -0.979 RESID 161 (L): C 174.922 174.922 175.356 -0.434 RESID 161 (L): CA 54.885 54.885 53.679 1.206 RESID 161 (L): CB 46.495 46.495 44.986 1.509 RESID 161 (L): H 8.616 8.616 7.634 0.982 RESID 162 (F): N 121.938 121.938 120.063 1.875 RESID 162 (F): C 171.989 171.989 173.728 -1.739 RESID 162 (F): CA 57.018 57.018 55.517 1.501 RESID 162 (F): CB 44.089 44.089 41.584 2.505 RESID 162 (F): H 9.221 9.221 8.365 0.856 RESID 163 (N): N 127.932 127.932 122.994 4.938 RESID 163 (N): C 171.357 171.357 173.605 -2.248 RESID 163 (N): CA 52.949 52.949 52.738 0.211 RESID 163 (N): CB 47.040 47.040 41.767 5.273 RESID 163 (N): H 7.735 7.735 8.552 -0.817 RESID 164 (M): N 120.121 120.121 124.154 -4.033 RESID 164 (M): C 172.837 172.837 173.137 -0.300 RESID 164 (M): CA 55.914 55.914 54.697 1.217 RESID 164 (M): CB 38.643 38.643 36.753 1.890 RESID 164 (M): H 7.092 7.092 8.363 -1.271 RESID 165 (A): N 120.745 120.745 125.418 -4.673 RESID 165 (A): C 174.047 174.047 174.140 -0.093 RESID 165 (A): CA 52.414 52.414 51.553 0.861 RESID 165 (A): CB 23.143 23.143 22.762 0.382 RESID 165 (A): H 8.370 8.370 8.641 -0.271 RESID 166 (V): N 118.385 118.385 114.733 3.652 RESID 166 (V): C 172.556 172.556 174.859 -2.303 RESID 166 (V): CA 60.628 60.628 59.789 0.839 RESID 166 (V): CB 36.127 36.127 31.726 4.401 RESID 166 (V): H 8.723 8.723 8.613 0.110 RESID 167 (W): N 123.258 123.258 129.371 -6.113 RESID 167 (W): C 174.016 174.016 175.607 -1.591 RESID 167 (W): CA 57.604 57.604 54.993 2.611 RESID 167 (W): CB 33.659 33.659 29.302 4.357 RESID 167 (W): H 9.312 9.312 7.998 1.314 RESID 168 (Y): N 121.455 121.455 127.871 -6.416 RESID 168 (Y): C 175.110 175.110 176.044 -0.934 RESID 168 (Y): CA 57.186 57.186 58.578 -1.392 RESID 168 (Y): CB 42.440 42.440 38.413 4.027 RESID 168 (Y): H 8.398 8.398 8.909 -0.511 RESID 169 (M): N 124.800 124.800 123.816 0.984 RESID 169 (M): C 172.688 172.688 176.440 -3.752 RESID 169 (M): CA 55.640 55.640 54.781 0.859 RESID 169 (M): CB 34.143 34.143 32.322 1.821 RESID 169 (M): H 8.131 8.131 8.443 -0.312 RESID 170 (D): N 122.780 122.780 118.864 3.916 RESID 170 (D): C 174.864 174.864 175.728 -0.864 RESID 170 (D): CA 54.883 54.883 53.725 1.158 RESID 170 (D): CB 41.678 41.678 41.156 0.522 RESID 170 (D): H 8.191 8.191 8.255 -0.064 RESID 171 (I): N 127.252 127.252 120.475 6.777 RESID 171 (I): C 174.476 174.476 174.978 -0.502 RESID 171 (I): CA 60.943 60.943 60.495 0.448 RESID 171 (I): CB 40.521 40.521 39.535 0.986 RESID 171 (I): H 7.805 7.805 8.311 -0.506 RESID 172 (D): N 129.369 129.369 128.250 1.119 RESID 172 (D): C 174.520 174.520 175.920 -1.400 RESID 172 (D): CA 53.801 53.801 54.280 -0.479 RESID 172 (D): CB 43.089 43.089 41.613 1.476 RESID 172 (D): H 8.541 8.541 8.558 -0.017 RESID 173 (T): N 118.920 118.920 117.774 1.146 RESID 173 (T): C 172.170 172.170 174.482 -2.312 RESID 173 (T): CA 60.936 60.936 61.789 -0.853 RESID 173 (T): CB 70.002 70.002 69.571 0.431 RESID 173 (T): H 8.814 8.814 8.381 0.433 RESID 176 (S): C 174.672 174.672 173.125 1.547 RESID 176 (S): CA 58.834 58.834 57.672 1.161 RESID 176 (S): CB 64.984 64.984 63.236 1.748 RESID 177 (I): N 121.645 121.645 126.506 -4.861 RESID 177 (I): C 174.945 174.945 175.362 -0.417 RESID 177 (I): CA 62.346 62.346 60.633 1.713 RESID 177 (I): CB 40.139 40.139 35.367 4.772 RESID 177 (I): H 7.993 7.993 8.588 -0.595 RESID 178 (N): N 127.223 127.223 125.938 1.285 RESID 178 (N): C 179.120 179.120 175.174 3.946 RESID 178 (N): CA 55.663 55.663 52.134 3.529 RESID 178 (N): CB 41.919 41.919 39.588 2.331 RESID 178 (N): H 7.882 7.882 7.990 -0.108 RESID 182 (A): N 124.095 124.095 128.952 -4.857 RESID 182 (A): C 177.680 177.680 176.825 0.855 RESID 182 (A): CA 54.216 54.216 52.235 1.981 RESID 182 (A): CB 19.769 19.769 19.217 0.552 RESID 182 (A): H 8.100 8.100 8.348 -0.248 RESID 183 (L): N 118.394 118.394 119.683 -1.289 RESID 183 (L): C 177.352 177.352 176.645 0.707 RESID 183 (L): CA 55.827 55.827 54.117 1.710 RESID 183 (L): CB 43.184 43.184 40.757 2.427 RESID 183 (L): H 7.854 7.854 8.305 -0.451 RESID 184 (G): N 107.897 107.897 106.691 1.206 RESID 184 (G): C 174.288 174.288 173.801 0.487 RESID 184 (G): CA 46.676 46.676 45.492 1.184 RESID 184 (G): H 7.883 7.883 8.108 -0.225 RESID 185 (V): N 118.254 118.254 119.616 -1.362 RESID 185 (V): C 175.475 175.475 175.798 -0.323 RESID 185 (V): CA 63.048 63.048 59.905 3.143 RESID 185 (V): CB 33.471 33.471 33.044 0.427 RESID 185 (V): H 7.676 7.676 7.949 -0.273 RESID 186 (N): N 121.756 121.756 119.829 1.927 RESID 186 (N): C 174.724 174.724 174.320 0.404 RESID 186 (N): CA 54.593 54.593 53.021 1.572 RESID 186 (N): CB 39.898 39.898 39.084 0.814 RESID 186 (N): H 8.331 8.331 8.379 -0.048 RESID 187 (K): N 120.959 120.959 119.199 1.760 RESID 187 (K): C 174.652 174.652 175.287 -0.635 RESID 187 (K): CA 57.198 57.198 56.343 0.855 RESID 187 (K): CB 34.043 34.043 34.325 -0.282 RESID 187 (K): H 8.031 8.031 8.338 -0.307 RESID 189 (K): C 176.088 176.088 176.074 0.014 RESID 189 (K): CA 57.442 57.442 56.656 0.787 RESID 190 (V): N 121.122 121.122 123.416 -2.294 RESID 190 (V): C 175.545 175.545 174.842 0.703 RESID 190 (V): CA 63.121 63.121 61.981 1.140 RESID 190 (V): CB 33.948 33.948 32.580 1.369 RESID 190 (V): H 8.067 8.067 7.764 0.303 RESID 191 (D): N 124.022 124.022 127.040 -3.018 RESID 191 (D): C 175.710 175.710 175.497 0.213 RESID 191 (D): CA 55.269 55.269 54.299 0.970 RESID 191 (D): CB 41.978 41.978 41.097 0.881 RESID 191 (D): H 8.282 8.282 8.375 -0.093 RESID 192 (V): N 118.928 118.928 121.317 -2.389 RESID 192 (V): C 175.433 175.433 174.915 0.518 RESID 192 (V): CA 62.820 62.820 61.639 1.181 RESID 192 (V): CB 34.105 34.105 33.924 0.181 RESID 192 (V): H 7.877 7.877 8.181 -0.304 RESID 193 (D): N 124.364 124.364 126.648 -2.284 RESID 193 (D): C 176.118 176.118 175.034 1.084 RESID 193 (D): CA 55.211 55.211 53.807 1.403 RESID 193 (D): CB 42.033 42.033 42.256 -0.223 RESID 193 (D): H 8.335 8.335 8.451 -0.116 RESID 198 (V): N 126.400 126.400 124.334 2.066 RESID 198 (V): C 174.600 174.600 174.741 -0.141 RESID 198 (V): CA 60.440 60.440 62.192 -1.752 RESID 198 (V): CB 35.100 35.100 31.883 3.217 RESID 198 (V): H 8.474 8.474 7.938 0.536 RESID 199 (Y): N 123.900 123.900 123.590 0.310 RESID 199 (Y): C 173.600 173.600 174.013 -0.413 RESID 199 (Y): CA 55.510 55.510 54.864 0.646 RESID 199 (Y): CB 40.630 40.630 40.692 -0.062 RESID 199 (Y): H 8.748 8.748 7.460 1.288 RESID 200 (M): N 123.700 123.700 122.000 1.700 RESID 200 (M): CA 49.420 49.420 54.026 -4.606 RESID 200 (M): H 9.057 9.057 8.960 0.097 RESID 201 (I): C 174.016 174.016 174.630 -0.614 RESID 201 (I): CA 60.474 60.474 59.283 1.191 RESID 201 (I): CB 42.435 42.435 40.775 1.660 RESID 202 (G): N 113.215 113.215 114.641 -1.426 RESID 202 (G): C 170.124 170.124 172.152 -2.028 RESID 202 (G): CA 47.560 47.560 44.682 2.877 RESID 202 (G): H 8.646 8.646 8.315 0.331 RESID 203 (F): N 116.782 116.782 117.630 -0.848 RESID 203 (F): C 174.063 174.063 174.740 -0.677 RESID 203 (F): CA 56.451 56.451 56.722 -0.271 RESID 203 (F): CB 45.699 45.699 43.743 1.956 RESID 203 (F): H 8.482 8.482 8.535 -0.053 RESID 204 (G): N 105.936 105.936 106.071 -0.135 RESID 204 (G): C 171.097 171.097 171.688 -0.591 RESID 204 (G): CA 47.474 47.474 44.765 2.709 RESID 204 (G): H 9.003 9.003 7.784 1.219 RESID 205 (Y): N 121.196 121.196 118.002 3.194 RESID 205 (Y): C 172.994 172.994 174.442 -1.448 RESID 205 (Y): CA 57.686 57.686 57.351 0.335 RESID 205 (Y): CB 45.190 45.190 43.322 1.868 RESID 205 (Y): H 9.413 9.413 8.914 0.499 RESID 206 (K): N 126.788 126.788 124.116 2.672 RESID 206 (K): C 174.161 174.161 175.797 -1.636 RESID 206 (K): CA 55.430 55.430 56.504 -1.073 RESID 206 (K): CB 35.425 35.425 33.524 1.901 RESID 206 (K): H 8.364 8.364 8.688 -0.324 RESID 207 (F): N 126.168 126.168 123.780 2.388 RESID 207 (F): C 175.094 175.094 174.538 0.556 RESID 207 (F): CA 58.690 58.690 57.121 1.569 RESID 207 (F): CB 41.663 41.663 42.242 -0.579 RESID 207 (F): H 9.308 9.308 8.505 0.803 RESID 208 (L): N 123.199 123.199 124.183 -0.984 RESID 208 (L): C 176.580 176.580 175.361 1.219 RESID 208 (L): CA 55.471 55.471 53.937 1.534 RESID 208 (L): CB 44.713 44.713 44.340 0.373 RESID 208 (L): H 8.376 8.376 8.015 0.361 RESID 209 (E): N 121.960 121.960 122.855 -0.895 RESID 209 (E): C 176.226 176.226 175.064 1.162 RESID 209 (E): CA 57.732 57.732 55.674 2.058 RESID 209 (E): CB 31.453 31.453 30.810 0.643 RESID 209 (E): H 8.500 8.500 8.434 0.066 N HA C CA CB H RESID 3 (K): 2.603 ----- -1.486 0.650 -0.017 1.022 RESID 4 (A): -1.050 ----- 0.266 1.178 -0.023 0.339 RESID 5 (G): -0.631 ----- -0.111 0.183 ----- 0.166 RESID 6 (D): 0.671 ----- 0.002 1.041 -0.379 0.008 RESID 7 (F): -2.307 ----- 0.368 -0.633 1.724 -0.257 RESID 8 (I): 1.036 ----- 0.031 1.818 3.224 1.052 RESID 9 (I): -1.210 ----- -0.057 0.534 1.175 0.480 RESID 10 (R): -2.340 ----- 0.330 0.702 -2.248 0.482 RESID 11 (G): -3.610 ----- -0.416 -0.542 ----- 0.026 RESID 12 (G): -0.456 ----- -0.329 2.833 ----- 0.400 RESID 13 (F): 4.664 ----- 0.155 1.364 1.708 0.726 RESID 18 (P): ----- ----- 0.420 0.593 0.670 ----- RESID 19 (D): 2.396 ----- 0.872 1.678 1.585 0.189 RESID 20 (D): 1.922 ----- -0.551 0.365 1.154 0.200 RESID 21 (S): 3.117 ----- 1.016 1.516 2.100 0.211 RESID 22 (S): 2.391 ----- -0.096 1.746 0.840 0.358 RESID 23 (S): 1.679 ----- 0.718 0.723 1.168 -0.193 RESID 24 (D): -0.406 ----- 0.950 1.295 1.503 -0.358 RESID 25 (I): 2.481 ----- 0.754 2.183 1.526 -0.110 RESID 26 (K): 1.714 ----- 0.723 1.200 1.695 0.228 RESID 27 (L): 1.308 ----- 0.517 0.439 1.206 -0.188 RESID 28 (D): 2.053 ----- 0.863 1.804 0.704 0.470 RESID 29 (G): 1.755 ----- 0.817 1.982 ----- -0.049 RESID 30 (A): -2.355 ----- 0.823 1.989 -0.462 0.008 RESID 31 (K): -4.036 ----- -0.490 1.083 0.924 -0.510 RESID 32 (Q): -0.395 ----- -2.185 -0.761 1.261 -0.493 RESID 33 (R): 3.074 ----- -0.758 -0.437 1.407 -0.039 RESID 36 (K): ----- ----- 1.227 0.105 2.583 ----- RESID 37 (A): 4.736 ----- 0.104 1.586 0.716 0.355 RESID 38 (T): -5.880 ----- -0.138 -0.151 1.881 -0.632 RESID 39 (V): 0.963 ----- 1.126 0.264 2.900 0.223 RESID 40 (D): 4.213 ----- -0.296 0.964 1.032 0.144 RESID 41 (S): -0.765 ----- 0.336 1.639 1.381 0.168 RESID 42 (D): -4.205 ----- 0.812 0.145 1.325 -0.148 RESID 43 (T): ----- ----- 2.013 1.270 1.781 ----- RESID 44 (Q): 3.357 ----- 1.610 2.213 2.633 0.420 RESID 45 (L): 1.050 ----- 0.101 2.415 -1.550 -0.506 RESID 46 (G): 1.095 ----- -0.336 -1.105 ----- 0.624 RESID 47 (L): 1.087 ----- 0.158 -0.088 1.447 0.392 RESID 48 (T): -0.927 ----- -0.646 -0.044 0.626 0.008 RESID 49 (F): -0.837 ----- -1.316 -0.535 1.775 0.029 RESID 50 (T): 1.109 ----- -0.240 2.278 4.146 0.356 RESID 51 (Y): -0.606 ----- -0.522 0.090 2.319 0.894 RESID 52 (M): 1.133 ----- -0.365 -2.083 -3.089 -0.178 RESID 53 (F): -2.983 ----- -1.708 1.213 -2.595 -0.745 RESID 54 (A): 2.885 ----- -3.072 -2.083 4.144 -0.141 RESID 55 (D): -1.512 ----- -1.289 1.861 0.384 -0.457 RESID 56 (K): -7.686 ----- -0.463 -0.663 4.015 -1.253 RESID 57 (W): -6.699 ----- -2.634 -1.772 2.440 -1.519 RESID 58 (G): 0.229 ----- 0.539 0.041 ----- 0.979 RESID 59 (V): -7.271 ----- -2.041 -0.859 3.161 0.873 RESID 60 (E): -1.364 ----- -0.025 -0.527 2.780 0.307 RESID 61 (L): 0.743 ----- -0.236 0.639 0.744 0.545 RESID 62 (V): 3.453 ----- -0.350 0.658 2.520 0.040 RESID 63 (A): 1.639 ----- -1.502 -0.600 0.877 0.770 RESID 64 (A): -5.392 ----- -0.395 0.320 3.385 -0.762 RESID 65 (T): -2.924 ----- 2.777 1.261 -0.601 -0.104 RESID 67 (F): 7.855 ----- ----- -0.261 ----- 0.586 RESID 74 (K): ----- ----- 1.910 0.436 2.044 ----- RESID 75 (G): 1.905 ----- 1.079 2.126 ----- 0.332 RESID 76 (L): -0.082 ----- 0.929 1.128 3.627 -0.969 RESID 79 (G): ----- ----- 2.446 1.951 ----- ----- RESID 80 (L): 6.097 ----- 0.639 0.754 -0.845 1.442 RESID 81 (D): -0.800 ----- 3.248 1.772 0.391 -0.800 RESID 91 (P): ----- ----- -0.068 -0.959 0.862 ----- RESID 92 (A): -2.008 ----- -0.470 1.670 -0.240 0.747 RESID 93 (T): -1.273 ----- -1.762 0.425 1.456 0.082 RESID 94 (L): 1.402 ----- -0.005 -0.177 2.246 0.419 RESID 95 (L): 6.036 ----- 1.034 1.354 1.148 0.591 RESID 96 (L): 0.181 ----- -0.456 1.825 0.733 -0.083 RESID 97 (Q): -3.147 ----- 0.485 2.405 5.329 0.455 RESID 98 (Y): 6.800 ----- -1.156 1.119 2.432 0.348 RESID 99 (Y): 4.639 ----- -0.558 -0.915 1.480 -1.340 RESID 100 (P): ----- ----- 1.252 0.649 0.591 ----- RESID 101 (M): -2.364 ----- 2.817 -0.119 -1.911 1.366 RESID 102 (G): 9.307 ----- 1.684 2.300 ----- 0.983 RESID 103 (G): -0.463 ----- 0.443 1.476 ----- 1.097 RESID 104 (T): -3.404 ----- 0.349 0.848 3.047 -0.223 RESID 105 (N): ----- ----- -0.296 0.105 0.219 ----- RESID 106 (S): -2.862 ----- 1.808 0.616 0.970 0.064 RESID 107 (A): 8.705 ----- 0.091 2.140 0.736 0.897 RESID 108 (F): -2.482 ----- -1.649 0.678 1.389 0.210 RESID 109 (Q): 7.301 ----- -1.860 0.202 0.839 0.503 RESID 110 (P): ----- ----- -0.696 -0.142 1.864 ----- RESID 111 (Y): -1.274 ----- 0.326 1.696 -1.374 -0.016 RESID 112 (G): -1.968 ----- 0.210 0.499 ----- 0.168 RESID 113 (G): 1.255 ----- -0.718 0.914 ----- 0.466 RESID 114 (L): 4.801 ----- 0.859 1.776 4.335 0.853 RESID 115 (G): 6.342 ----- -0.703 2.000 ----- 0.463 RESID 116 (V): 4.054 ----- -1.303 1.241 2.230 -0.026 RESID 117 (N): 3.691 ----- -1.910 0.217 2.191 1.403 RESID 118 (Y): -2.195 ----- 1.126 -1.178 1.853 0.947 RESID 119 (T): 2.794 ----- -2.307 2.990 2.137 0.774 RESID 120 (T): -2.537 ----- -2.360 -2.157 2.764 -0.709 RESID 121 (F): ----- ----- 1.129 ----- 1.970 ----- RESID 122 (F): -5.328 ----- -3.703 -0.472 0.385 0.114 RESID 123 (D): -7.151 ----- -1.065 -0.279 -1.465 0.414 RESID 124 (E): ----- ----- 2.003 3.544 -1.340 ----- RESID 125 (D): 2.729 ----- -0.870 -1.232 2.031 0.397 RESID 126 (L): 5.442 ----- -0.070 2.029 4.086 0.631 RESID 127 (A): -2.923 ----- 2.911 0.382 0.312 -0.438 RESID 129 (N): ----- ----- 1.896 ----- -3.016 ----- RESID 130 (R): -6.800 ----- 1.715 -1.827 -0.095 -1.362 RESID 131 (K): 2.616 ----- 3.492 2.233 1.131 -0.225 RESID 132 (A): -0.104 ----- -0.021 0.938 1.112 -0.141 RESID 133 (Q): -0.223 ----- -1.768 1.781 0.780 -0.573 RESID 134 (G): -6.207 ----- 0.220 0.100 ----- -0.082 RESID 135 (F): 0.510 ----- -0.913 1.562 2.619 -0.574 RESID 136 (S): -4.890 ----- -0.245 0.143 1.961 0.081 RESID 137 (S): -2.690 ----- -1.840 1.288 1.456 -0.353 RESID 138 (M): -2.639 ----- -3.135 0.190 3.939 -0.049 RESID 141 (Q): ----- ----- 1.091 ----- 2.675 ----- RESID 142 (D): 0.369 ----- 0.893 1.561 -0.705 0.310 RESID 143 (S): -2.502 ----- -1.175 -0.360 1.778 0.367 RESID 144 (W): 0.619 ----- 0.795 0.284 1.968 -0.456 RESID 145 (G): -2.523 ----- -0.338 2.950 ----- 0.570 RESID 146 (L): 0.141 ----- -1.211 2.173 1.862 0.488 RESID 147 (A): -6.992 ----- -0.434 0.961 2.328 -0.985 RESID 148 (G): 0.800 ----- -0.394 -0.392 ----- 1.183 RESID 149 (E): 2.623 ----- -0.081 -0.181 3.725 0.197 RESID 150 (L): 2.410 ----- -0.546 0.660 2.627 0.417 RESID 151 (G): -0.854 ----- -0.818 0.570 ----- -0.539 RESID 152 (F): -3.003 ----- -1.376 2.589 0.641 -0.090 RESID 153 (D): -2.285 ----- 0.962 0.684 1.012 -0.565 RESID 154 (Y): -0.206 ----- 1.158 2.401 4.739 1.502 RESID 155 (M): 6.371 ----- -0.788 -0.058 -4.266 0.376 RESID 156 (L): 2.459 ----- -0.189 1.089 1.471 0.677 RESID 157 (N): 1.117 ----- -2.064 -1.887 1.062 -0.079 RESID 158 (E): -3.820 ----- -1.521 2.318 0.141 0.020 RESID 159 (H): -3.826 ----- -0.483 0.853 1.437 -0.044 RESID 160 (A): 2.212 ----- 1.387 0.892 1.099 0.820 RESID 161 (L): -0.979 ----- -0.434 1.206 1.509 0.982 RESID 162 (F): 1.875 ----- -1.739 1.501 2.505 0.856 RESID 163 (N): 4.938 ----- -2.248 0.211 5.273 -0.817 RESID 164 (M): -4.033 ----- -0.300 1.217 1.890 -1.271 RESID 165 (A): -4.673 ----- -0.093 0.861 0.382 -0.271 RESID 166 (V): 3.652 ----- -2.303 0.839 4.401 0.110 RESID 167 (W): -6.113 ----- -1.591 2.611 4.357 1.314 RESID 168 (Y): -6.416 ----- -0.934 -1.392 4.027 -0.511 RESID 169 (M): 0.984 ----- -3.752 0.859 1.821 -0.312 RESID 170 (D): 3.916 ----- -0.864 1.158 0.522 -0.064 RESID 171 (I): 6.777 ----- -0.502 0.448 0.986 -0.506 RESID 172 (D): 1.119 ----- -1.400 -0.479 1.476 -0.017 RESID 173 (T): 1.146 ----- -2.312 -0.853 0.431 0.433 RESID 176 (S): ----- ----- 1.547 1.161 1.748 ----- RESID 177 (I): -4.861 ----- -0.417 1.713 4.772 -0.595 RESID 178 (N): 1.285 ----- 3.946 3.529 2.331 -0.108 RESID 182 (A): -4.857 ----- 0.855 1.981 0.552 -0.248 RESID 183 (L): -1.289 ----- 0.707 1.710 2.427 -0.451 RESID 184 (G): 1.206 ----- 0.487 1.184 ----- -0.225 RESID 185 (V): -1.362 ----- -0.323 3.143 0.427 -0.273 RESID 186 (N): 1.927 ----- 0.404 1.572 0.814 -0.048 RESID 187 (K): 1.760 ----- -0.635 0.855 -0.282 -0.307 RESID 189 (K): ----- ----- 0.014 0.787 ----- ----- RESID 190 (V): -2.294 ----- 0.703 1.140 1.369 0.303 RESID 191 (D): -3.018 ----- 0.213 0.970 0.881 -0.093 RESID 192 (V): -2.389 ----- 0.518 1.181 0.181 -0.304 RESID 193 (D): -2.284 ----- 1.084 1.403 -0.223 -0.116 RESID 198 (V): 2.066 ----- -0.141 -1.752 3.217 0.536 RESID 199 (Y): 0.310 ----- -0.413 0.646 -0.062 1.288 RESID 200 (M): 1.700 ----- ----- -4.606 ----- 0.097 RESID 201 (I): ----- ----- -0.614 1.191 1.660 ----- RESID 202 (G): -1.426 ----- -2.028 2.877 ----- 0.331 RESID 203 (F): -0.848 ----- -0.677 -0.271 1.956 -0.053 RESID 204 (G): -0.135 ----- -0.591 2.709 ----- 1.219 RESID 205 (Y): 3.194 ----- -1.448 0.335 1.868 0.499 RESID 206 (K): 2.672 ----- -1.636 -1.073 1.901 -0.324 RESID 207 (F): 2.388 ----- 0.556 1.569 -0.579 0.803 RESID 208 (L): -0.984 ----- 1.219 1.534 0.373 0.361 RESID 209 (E): -0.895 ----- 1.162 2.058 0.643 0.066 DATA CS_STAT_INFO N RMS: 3.459 ppm Count: 154 Average Difference: -0.055 +/- 3.470 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 169 Average Difference: 0.096 +/- 1.337 ppm DATA CS_STAT_INFO CA RMS: 1.469 ppm Count: 168 Average Difference: -0.761 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 2.123 ppm Count: 148 Average Difference: -1.375 +/- 1.623 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 154 Average Difference: -0.131 +/- 0.594 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 173.588 1.805 RESID 2 (H): CA 53.804 53.804 56.319 -2.515 RESID 2 (H): CB 30.780 30.780 30.215 0.565 RESID 3 (K): N 121.908 121.908 120.622 1.286 RESID 3 (K): C 173.475 173.475 175.156 -1.681 RESID 3 (K): CA 55.027 55.027 54.975 0.052 RESID 3 (K): CB 35.200 35.200 34.883 0.317 RESID 3 (K): H 8.608 8.608 7.914 0.694 RESID 4 (A): N 120.771 120.771 122.609 -1.838 RESID 4 (A): C 178.118 178.118 177.735 0.383 RESID 4 (A): CA 53.439 53.439 51.595 1.844 RESID 4 (A): CB 18.049 18.049 18.484 -0.435 RESID 4 (A): H 8.581 8.581 8.260 0.321 RESID 5 (G): N 112.807 112.807 111.860 0.947 RESID 5 (G): C 173.788 173.788 174.245 -0.457 RESID 5 (G): CA 44.820 44.820 44.827 -0.007 RESID 5 (G): H 9.170 9.170 8.392 0.778 RESID 6 (D): N 121.504 121.504 120.452 1.052 RESID 6 (D): C 174.307 174.307 174.455 -0.148 RESID 6 (D): CA 55.818 55.818 55.037 0.781 RESID 6 (D): CB 41.575 41.575 41.555 0.020 RESID 6 (D): H 7.619 7.619 7.439 0.180 RESID 7 (F): N 121.212 121.212 127.286 -6.074 RESID 7 (F): C 174.030 174.030 173.780 0.250 RESID 7 (F): CA 56.601 56.601 57.825 -1.224 RESID 7 (F): CB 43.076 43.076 40.005 3.071 RESID 7 (F): H 8.285 8.285 8.530 -0.245 RESID 8 (I): N 128.185 128.185 127.456 0.729 RESID 8 (I): C 173.961 173.961 174.634 -0.673 RESID 8 (I): CA 61.723 61.723 58.369 3.354 RESID 8 (I): CB 43.669 43.669 39.663 4.006 RESID 8 (I): H 9.245 9.245 7.949 1.296 RESID 9 (I): N 125.624 125.624 127.826 -2.202 RESID 9 (I): C 173.731 173.731 174.712 -0.981 RESID 9 (I): CA 60.290 60.290 61.395 -1.105 RESID 9 (I): CB 42.091 42.091 39.361 2.729 RESID 9 (I): H 8.628 8.628 8.739 -0.111 RESID 10 (R): N 125.025 125.025 127.636 -2.611 RESID 10 (R): C 175.074 175.074 175.534 -0.460 RESID 10 (R): CA 54.494 54.494 53.776 0.718 RESID 10 (R): CB 32.772 32.772 34.239 -1.467 RESID 10 (R): H 9.225 9.225 9.149 0.076 RESID 11 (G): N 106.141 106.141 110.160 -4.019 RESID 11 (G): C 171.959 171.959 172.078 -0.119 RESID 11 (G): CA 45.207 45.207 45.371 -0.164 RESID 11 (G): H 8.885 8.885 8.892 -0.007 RESID 12 (G): N 107.818 107.818 107.468 0.350 RESID 12 (G): C 171.465 171.465 171.795 -0.330 RESID 12 (G): CA 47.313 47.313 44.914 2.399 RESID 12 (G): H 8.433 8.433 7.880 0.553 RESID 13 (F): N 120.233 120.233 119.666 0.567 RESID 13 (F): C 174.056 174.056 176.035 -1.979 RESID 13 (F): CA 57.151 57.151 57.461 -0.310 RESID 13 (F): CB 41.625 41.625 41.646 -0.021 RESID 13 (F): H 8.606 8.606 8.807 -0.201 RESID 18 (P): C 176.552 176.552 175.992 0.560 RESID 18 (P): CA 64.091 64.091 63.321 0.770 RESID 18 (P): CB 33.649 33.649 32.337 1.312 RESID 19 (D): N 121.094 121.094 119.443 1.651 RESID 19 (D): C 176.047 176.047 176.941 -0.894 RESID 19 (D): CA 55.274 55.274 55.092 0.182 RESID 19 (D): CB 42.043 42.043 41.003 1.040 RESID 19 (D): H 8.372 8.372 8.459 -0.087 RESID 20 (D): N 123.179 123.179 118.648 4.531 RESID 20 (D): C 176.790 176.790 175.756 1.034 RESID 20 (D): CA 55.095 55.095 54.598 0.497 RESID 20 (D): CB 41.834 41.834 41.237 0.597 RESID 20 (D): H 8.357 8.357 8.079 0.278 RESID 21 (S): N 117.319 117.319 114.640 2.679 RESID 21 (S): C 175.218 175.218 172.976 2.242 RESID 21 (S): CA 60.134 60.134 59.229 0.905 RESID 21 (S): CB 64.701 64.701 62.699 2.002 RESID 21 (S): H 8.398 8.398 8.237 0.161 RESID 22 (S): N 117.994 117.994 114.588 3.406 RESID 22 (S): C 174.877 174.877 174.278 0.599 RESID 22 (S): CA 59.839 59.839 58.065 1.774 RESID 22 (S): CB 64.669 64.669 63.591 1.078 RESID 22 (S): H 8.314 8.314 7.884 0.430 RESID 23 (S): N 117.809 117.809 120.156 -2.347 RESID 23 (S): C 174.298 174.298 174.829 -0.531 RESID 23 (S): CA 59.629 59.629 58.797 0.832 RESID 23 (S): CB 64.802 64.802 63.442 1.360 RESID 23 (S): H 8.143 8.143 8.302 -0.159 RESID 24 (D): N 122.829 122.829 121.616 1.213 RESID 24 (D): C 176.250 176.250 175.074 1.176 RESID 24 (D): CA 55.493 55.493 53.805 1.688 RESID 24 (D): CB 41.841 41.841 42.445 -0.604 RESID 24 (D): H 8.234 8.234 8.106 0.128 RESID 25 (I): N 120.717 120.717 115.013 5.704 RESID 25 (I): C 176.204 176.204 175.339 0.865 RESID 25 (I): CA 62.556 62.556 61.788 0.768 RESID 25 (I): CB 39.668 39.668 37.833 1.835 RESID 25 (I): H 7.884 7.884 8.172 -0.288 RESID 26 (K): N 124.527 124.527 120.708 3.819 RESID 26 (K): C 176.616 176.616 175.250 1.366 RESID 26 (K): CA 57.192 57.192 56.198 0.994 RESID 26 (K): CB 33.809 33.809 33.533 0.276 RESID 26 (K): H 8.164 8.164 7.996 0.168 RESID 27 (L): N 123.292 123.292 122.430 0.862 RESID 27 (L): C 177.077 177.077 175.703 1.374 RESID 27 (L): CA 56.173 56.173 54.594 1.579 RESID 27 (L): CB 43.317 43.317 43.045 0.272 RESID 27 (L): H 8.100 8.100 7.801 0.299 RESID 28 (D): N 121.059 121.059 125.035 -3.976 RESID 28 (D): C 176.929 176.929 176.251 0.678 RESID 28 (D): CA 55.348 55.348 54.334 1.014 RESID 28 (D): CB 42.075 42.075 41.298 0.777 RESID 28 (D): H 8.209 8.209 8.633 -0.424 RESID 29 (G): N 110.032 110.032 111.377 -1.345 RESID 29 (G): C 174.364 174.364 173.921 0.443 RESID 29 (G): CA 46.878 46.878 45.046 1.832 RESID 29 (G): H 8.274 8.274 8.325 -0.051 RESID 30 (A): N 124.102 124.102 120.932 3.170 RESID 30 (A): C 178.005 178.005 176.984 1.021 RESID 30 (A): CA 53.824 53.824 52.300 1.524 RESID 30 (A): CB 20.127 20.127 19.942 0.185 RESID 30 (A): H 8.085 8.085 7.918 0.167 RESID 31 (K): N 119.810 119.810 120.935 -1.125 RESID 31 (K): C 176.650 176.650 174.714 1.936 RESID 31 (K): CA 57.472 57.472 56.335 1.137 RESID 31 (K): CB 33.948 33.948 33.742 0.206 RESID 31 (K): H 8.075 8.075 8.212 -0.137 RESID 32 (Q): N 121.045 121.045 121.788 -0.743 RESID 32 (Q): C 175.862 175.862 175.435 0.427 RESID 32 (Q): CA 56.939 56.939 55.361 1.577 RESID 32 (Q): CB 30.194 30.194 29.445 0.749 RESID 32 (Q): H 8.182 8.182 8.390 -0.208 RESID 33 (R): N 122.683 122.683 124.318 -1.635 RESID 33 (R): C 176.492 176.492 175.752 0.740 RESID 33 (R): CA 57.082 57.082 55.587 1.495 RESID 33 (R): CB 31.952 31.952 30.720 1.232 RESID 33 (R): H 8.288 8.288 8.687 -0.399 RESID 36 (K): C 176.028 176.028 175.754 0.274 RESID 36 (K): CA 57.223 57.223 56.202 1.021 RESID 36 (K): CB 34.262 34.262 32.376 1.886 RESID 37 (A): N 125.793 125.793 121.805 3.988 RESID 37 (A): C 177.567 177.567 176.018 1.549 RESID 37 (A): CA 53.568 53.568 52.270 1.298 RESID 37 (A): CB 20.408 20.408 20.387 0.021 RESID 37 (A): H 8.329 8.329 7.608 0.721 RESID 38 (T): N 113.398 113.398 117.768 -4.370 RESID 38 (T): C 174.556 174.556 174.148 0.408 RESID 38 (T): CA 62.551 62.551 62.170 0.380 RESID 38 (T): CB 71.054 71.054 67.773 3.281 RESID 38 (T): H 8.007 8.007 8.462 -0.455 RESID 39 (V): N 120.865 120.865 126.114 -5.249 RESID 39 (V): C 175.523 175.523 174.856 0.667 RESID 39 (V): CA 63.100 63.100 62.003 1.097 RESID 39 (V): CB 34.044 34.044 32.507 1.537 RESID 39 (V): H 8.043 8.043 8.235 -0.192 RESID 40 (D): N 124.053 124.053 121.691 2.362 RESID 40 (D): C 176.132 176.132 176.308 -0.176 RESID 40 (D): CA 55.281 55.281 54.665 0.616 RESID 40 (D): CB 42.219 42.219 41.475 0.744 RESID 40 (D): H 8.333 8.333 8.183 0.150 RESID 41 (S): N 115.655 115.655 119.823 -4.168 RESID 41 (S): C 174.147 174.147 174.822 -0.675 RESID 41 (S): CA 59.367 59.367 59.085 0.282 RESID 41 (S): CB 65.027 65.027 64.296 0.731 RESID 41 (S): H 8.142 8.142 8.554 -0.412 RESID 42 (D): N 123.005 123.005 122.050 0.955 RESID 42 (D): C 176.578 176.578 176.068 0.510 RESID 42 (D): CA 55.439 55.439 53.567 1.872 RESID 42 (D): CB 42.404 42.404 40.113 2.291 RESID 42 (D): H 8.433 8.433 8.324 0.109 RESID 43 (T): C 176.244 176.244 175.351 0.893 RESID 43 (T): CA 62.772 62.772 63.531 -0.759 RESID 43 (T): CB 71.018 71.018 69.573 1.445 RESID 44 (Q): N 123.824 123.824 119.283 4.541 RESID 44 (Q): C 177.061 177.061 175.335 1.726 RESID 44 (Q): CA 57.279 57.279 56.255 1.024 RESID 44 (Q): CB 33.662 33.662 29.570 4.092 RESID 44 (Q): H 8.270 8.270 8.032 0.238 RESID 45 (L): N 122.159 122.159 116.560 5.599 RESID 45 (L): C 176.419 176.419 176.021 0.398 RESID 45 (L): CA 56.118 56.118 53.758 2.360 RESID 45 (L): CB 42.621 42.621 43.360 -0.739 RESID 45 (L): H 7.940 7.940 8.066 -0.126 RESID 46 (G): N 107.861 107.861 106.856 1.005 RESID 46 (G): C 171.538 171.538 172.396 -0.858 RESID 46 (G): CA 44.775 44.775 44.275 0.500 RESID 46 (G): H 8.566 8.566 7.810 0.756 RESID 47 (L): N 122.959 122.959 123.027 -0.068 RESID 47 (L): C 175.422 175.422 175.398 0.024 RESID 47 (L): CA 54.331 54.331 54.183 0.148 RESID 47 (L): CB 48.343 48.343 45.905 2.438 RESID 47 (L): H 8.457 8.457 8.469 -0.012 RESID 48 (T): N 112.144 112.144 118.287 -6.143 RESID 48 (T): C 172.347 172.347 173.224 -0.877 RESID 48 (T): CA 59.573 59.573 61.386 -1.813 RESID 48 (T): CB 72.843 72.843 71.225 1.618 RESID 48 (T): H 8.814 8.814 8.631 0.183 RESID 49 (F): N 118.787 118.787 126.439 -7.652 RESID 49 (F): C 174.623 174.623 175.719 -1.096 RESID 49 (F): CA 55.737 55.737 57.664 -1.927 RESID 49 (F): CB 42.986 42.986 39.302 3.684 RESID 49 (F): H 8.455 8.455 9.000 -0.545 RESID 50 (T): N 121.279 121.279 120.922 0.357 RESID 50 (T): C 173.272 173.272 173.450 -0.178 RESID 50 (T): CA 63.315 63.315 61.535 1.780 RESID 50 (T): CB 74.327 74.327 70.565 3.762 RESID 50 (T): H 9.372 9.372 8.940 0.432 RESID 51 (Y): N 126.005 126.005 125.458 0.547 RESID 51 (Y): C 174.837 174.837 174.469 0.368 RESID 51 (Y): CA 56.860 56.860 57.059 -0.199 RESID 51 (Y): CB 42.447 42.447 41.544 0.903 RESID 51 (Y): H 9.157 9.157 8.796 0.361 RESID 52 (M): N 127.601 127.601 125.086 2.515 RESID 52 (M): C 174.466 174.466 174.924 -0.458 RESID 52 (M): CA 53.171 53.171 56.111 -2.940 RESID 52 (M): CB 29.467 29.467 34.200 -4.733 RESID 52 (M): H 7.998 7.998 8.152 -0.154 RESID 53 (F): N 123.918 123.918 123.200 0.718 RESID 53 (F): C 173.685 173.685 174.940 -1.255 RESID 53 (F): CA 57.614 57.614 56.084 1.530 RESID 53 (F): CB 40.111 40.111 43.739 -3.628 RESID 53 (F): H 7.762 7.762 9.412 -1.650 RESID 54 (A): N 125.892 125.892 124.021 1.871 RESID 54 (A): C 174.976 174.976 177.969 -2.993 RESID 54 (A): CA 51.443 51.443 53.353 -1.910 RESID 54 (A): CB 23.534 23.534 19.443 4.091 RESID 54 (A): H 8.396 8.396 8.207 0.189 RESID 55 (D): N 118.951 118.951 117.731 1.220 RESID 55 (D): C 174.777 174.777 175.439 -0.662 RESID 55 (D): CA 59.139 59.139 57.351 1.788 RESID 55 (D): CB 40.948 40.948 40.179 0.769 RESID 55 (D): H 8.632 8.632 9.023 -0.391 RESID 56 (K): N 106.363 106.363 113.729 -7.366 RESID 56 (K): C 174.930 174.930 173.926 1.004 RESID 56 (K): CA 55.870 55.870 55.604 0.266 RESID 56 (K): CB 35.437 35.437 30.701 4.736 RESID 56 (K): H 7.300 7.300 8.037 -0.737 RESID 57 (W): N 115.784 115.784 122.960 -7.176 RESID 57 (W): C 173.960 173.960 175.464 -1.504 RESID 57 (W): CA 55.957 55.957 57.733 -1.776 RESID 57 (W): CB 35.176 35.176 32.416 2.760 RESID 57 (W): H 6.612 6.612 7.726 -1.114 RESID 58 (G): N 107.657 107.657 110.398 -2.741 RESID 58 (G): C 172.720 172.720 172.313 0.407 RESID 58 (G): CA 45.784 45.784 45.093 0.691 RESID 58 (G): H 9.271 9.271 8.466 0.805 RESID 59 (V): N 118.434 118.434 126.244 -7.810 RESID 59 (V): C 172.973 172.973 174.426 -1.453 RESID 59 (V): CA 60.638 60.638 61.859 -1.221 RESID 59 (V): CB 36.036 36.036 32.849 3.187 RESID 59 (V): H 9.080 9.080 8.959 0.121 RESID 60 (E): N 127.915 127.915 128.516 -0.601 RESID 60 (E): C 174.464 174.464 174.701 -0.237 RESID 60 (E): CA 53.751 53.751 54.661 -0.910 RESID 60 (E): CB 36.042 36.042 33.190 2.853 RESID 60 (E): H 9.431 9.431 8.898 0.533 RESID 61 (L): N 127.764 127.764 127.377 0.387 RESID 61 (L): C 174.746 174.746 175.460 -0.714 RESID 61 (L): CA 53.991 53.991 54.002 -0.010 RESID 61 (L): CB 46.880 46.880 44.637 2.243 RESID 61 (L): H 8.730 8.730 8.795 -0.065 RESID 62 (V): N 126.465 126.465 124.058 2.407 RESID 62 (V): C 174.453 174.453 175.206 -0.753 RESID 62 (V): CA 62.285 62.285 60.856 1.429 RESID 62 (V): CB 35.086 35.086 31.546 3.540 RESID 62 (V): H 9.068 9.068 8.909 0.159 RESID 63 (A): N 130.444 130.444 128.040 2.404 RESID 63 (A): C 174.030 174.030 174.700 -0.670 RESID 63 (A): CA 51.250 51.250 51.694 -0.445 RESID 63 (A): CB 23.503 23.503 21.965 1.538 RESID 63 (A): H 9.124 9.124 9.082 0.042 RESID 64 (A): N 121.285 121.285 120.962 0.323 RESID 64 (A): C 176.843 176.843 176.801 0.042 RESID 64 (A): CA 52.170 52.170 51.962 0.208 RESID 64 (A): CB 23.172 23.172 21.148 2.024 RESID 64 (A): H 7.995 7.995 8.460 -0.465 RESID 65 (T): N 109.734 109.734 115.698 -5.964 RESID 65 (T): C 176.739 176.739 173.902 2.837 RESID 65 (T): CA 61.660 61.660 58.737 2.923 RESID 65 (T): CB 68.341 68.341 70.378 -2.037 RESID 65 (T): H 8.108 8.108 8.160 -0.052 RESID 67 (F): N 123.676 123.676 118.685 4.991 RESID 67 (F): CA 56.849 56.849 58.739 -1.890 RESID 67 (F): H 8.382 8.382 7.825 0.557 RESID 74 (K): C 177.704 177.704 176.871 0.833 RESID 74 (K): CA 56.028 56.028 55.976 0.052 RESID 74 (K): CB 34.062 34.062 32.830 1.232 RESID 75 (G): N 108.841 108.841 109.089 -0.248 RESID 75 (G): C 174.405 174.405 172.593 1.812 RESID 75 (G): CA 46.712 46.712 44.483 2.229 RESID 75 (G): H 8.069 8.069 7.859 0.210 RESID 76 (L): N 120.093 120.093 122.240 -2.147 RESID 76 (L): C 176.997 176.997 176.628 0.369 RESID 76 (L): CA 56.180 56.180 54.650 1.530 RESID 76 (L): CB 45.997 45.997 42.086 3.911 RESID 76 (L): H 7.623 7.623 8.332 -0.709 RESID 79 (G): C 175.675 175.675 174.564 1.111 RESID 79 (G): CA 47.099 47.099 45.444 1.655 RESID 80 (L): N 130.062 130.062 122.276 7.786 RESID 80 (L): C 176.062 176.062 177.049 -0.987 RESID 80 (L): CA 55.404 55.404 57.194 -1.790 RESID 80 (L): CB 43.006 43.006 42.420 0.586 RESID 80 (L): H 9.441 9.441 7.557 1.884 RESID 81 (D): N 124.816 124.816 118.686 6.130 RESID 81 (D): C 178.992 178.992 176.611 2.381 RESID 81 (D): CA 55.769 55.769 54.523 1.246 RESID 81 (D): CB 41.947 41.947 39.722 2.225 RESID 81 (D): H 7.854 7.854 8.357 -0.503 RESID 91 (P): C 175.297 175.297 175.714 -0.417 RESID 91 (P): CA 61.833 61.833 62.449 -0.616 RESID 91 (P): CB 33.531 33.531 32.590 0.941 RESID 92 (A): N 123.521 123.521 122.193 1.328 RESID 92 (A): C 175.643 175.643 175.690 -0.047 RESID 92 (A): CA 52.675 52.675 52.081 0.594 RESID 92 (A): CB 22.725 22.725 21.792 0.933 RESID 92 (A): H 8.829 8.829 8.258 0.571 RESID 93 (T): N 117.599 117.599 121.034 -3.435 RESID 93 (T): C 171.440 171.440 173.118 -1.678 RESID 93 (T): CA 62.066 62.066 61.882 0.184 RESID 93 (T): CB 72.352 72.352 70.712 1.640 RESID 93 (T): H 8.237 8.237 8.174 0.063 RESID 94 (L): N 129.530 129.530 128.363 1.167 RESID 94 (L): C 174.995 174.995 174.839 0.156 RESID 94 (L): CA 54.194 54.194 53.516 0.678 RESID 94 (L): CB 47.165 47.165 45.320 1.845 RESID 94 (L): H 8.732 8.732 8.997 -0.265 RESID 95 (L): N 124.181 124.181 124.191 -0.010 RESID 95 (L): C 175.270 175.270 174.844 0.426 RESID 95 (L): CA 55.533 55.533 54.520 1.013 RESID 95 (L): CB 46.672 46.672 45.162 1.510 RESID 95 (L): H 9.485 9.485 9.192 0.293 RESID 96 (L): N 123.444 123.444 124.194 -0.750 RESID 96 (L): C 174.997 174.997 176.581 -1.584 RESID 96 (L): CA 55.313 55.313 54.005 1.308 RESID 96 (L): CB 45.148 45.148 42.762 2.386 RESID 96 (L): H 8.836 8.836 8.976 -0.140 RESID 97 (Q): N 121.545 121.545 120.087 1.458 RESID 97 (Q): C 174.324 174.324 174.394 -0.070 RESID 97 (Q): CA 55.388 55.388 54.331 1.057 RESID 97 (Q): CB 37.524 37.524 32.326 5.198 RESID 97 (Q): H 9.566 9.566 9.025 0.541 RESID 98 (Y): N 122.246 122.246 121.896 0.350 RESID 98 (Y): C 173.409 173.409 174.992 -1.583 RESID 98 (Y): CA 55.655 55.655 56.254 -0.599 RESID 98 (Y): CB 43.208 43.208 42.361 0.847 RESID 98 (Y): H 9.053 9.053 8.878 0.175 RESID 99 (Y): N 126.872 126.872 121.967 4.905 RESID 99 (Y): C 175.310 175.310 173.564 1.746 RESID 99 (Y): CA 54.756 54.756 54.359 0.397 RESID 99 (Y): CB 39.635 39.635 38.764 0.871 RESID 99 (Y): H 8.344 8.344 7.719 0.625 RESID 100 (P): C 178.304 178.304 177.077 1.227 RESID 100 (P): CA 65.410 65.410 64.218 1.192 RESID 100 (P): CB 33.107 33.107 32.513 0.594 RESID 101 (M): N 114.703 114.703 116.752 -2.049 RESID 101 (M): C 178.218 178.218 176.496 1.722 RESID 101 (M): CA 54.147 54.147 55.201 -1.054 RESID 101 (M): CB 30.956 30.956 34.380 -3.424 RESID 101 (M): H 9.432 9.432 8.131 1.301 RESID 102 (G): N 117.671 117.671 108.162 9.509 RESID 102 (G): C 175.611 175.611 174.357 1.254 RESID 102 (G): CA 47.452 47.452 44.994 2.458 RESID 102 (G): H 8.671 8.671 8.212 0.459 RESID 103 (G): N 111.298 111.298 110.475 0.823 RESID 103 (G): C 174.054 174.054 174.107 -0.053 RESID 103 (G): CA 46.820 46.820 44.928 1.892 RESID 103 (G): H 9.436 9.436 8.697 0.739 RESID 104 (T): N 109.330 109.330 112.552 -3.222 RESID 104 (T): C 174.248 174.248 174.062 0.186 RESID 104 (T): CA 61.454 61.454 60.108 1.346 RESID 104 (T): CB 72.711 72.711 70.214 2.497 RESID 104 (T): H 7.321 7.321 7.663 -0.342 RESID 105 (N): C 175.032 175.032 175.152 -0.120 RESID 105 (N): CA 53.413 53.413 52.942 0.471 RESID 105 (N): CB 38.843 38.843 38.392 0.451 RESID 106 (S): N 113.116 113.116 111.263 1.853 RESID 106 (S): C 175.961 175.961 173.916 2.045 RESID 106 (S): CA 59.289 59.289 59.385 -0.096 RESID 106 (S): CB 65.208 65.208 61.877 3.331 RESID 106 (S): H 7.487 7.487 8.174 -0.687 RESID 107 (A): N 132.317 132.317 122.094 10.223 RESID 107 (A): C 176.554 176.554 176.938 -0.384 RESID 107 (A): CA 54.999 54.999 52.472 2.527 RESID 107 (A): CB 19.530 19.530 19.207 0.323 RESID 107 (A): H 8.891 8.891 7.785 1.106 RESID 108 (F): N 116.265 116.265 117.069 -0.804 RESID 108 (F): C 174.254 174.254 175.056 -0.802 RESID 108 (F): CA 56.664 56.664 56.745 -0.081 RESID 108 (F): CB 41.235 41.235 41.084 0.151 RESID 108 (F): H 7.592 7.592 7.417 0.175 RESID 109 (Q): N 128.401 128.401 122.074 6.327 RESID 109 (Q): C 172.298 172.298 174.105 -1.807 RESID 109 (Q): CA 52.937 52.937 52.926 0.011 RESID 109 (Q): CB 29.980 29.980 29.431 0.549 RESID 109 (Q): H 9.095 9.095 8.441 0.654 RESID 110 (P): C 175.005 175.005 175.642 -0.637 RESID 110 (P): CA 62.224 62.224 62.446 -0.222 RESID 110 (P): CB 34.129 34.129 32.555 1.574 RESID 111 (Y): N 115.731 115.731 114.768 0.963 RESID 111 (Y): C 173.783 173.783 173.304 0.479 RESID 111 (Y): CA 57.072 57.072 56.586 0.486 RESID 111 (Y): CB 39.435 39.435 39.993 -0.558 RESID 111 (Y): H 8.510 8.510 7.551 0.959 RESID 112 (G): N 103.737 103.737 107.419 -3.682 RESID 112 (G): C 172.014 172.014 172.723 -0.709 RESID 112 (G): CA 44.644 44.644 44.179 0.465 RESID 112 (G): H 8.149 8.149 8.534 -0.385 RESID 113 (G): N 108.372 108.372 109.980 -1.608 RESID 113 (G): C 171.486 171.486 171.849 -0.363 RESID 113 (G): CA 46.840 46.840 45.754 1.086 RESID 113 (G): H 9.028 9.028 8.743 0.285 RESID 114 (L): N 120.469 120.469 118.436 2.033 RESID 114 (L): C 175.878 175.878 175.737 0.141 RESID 114 (L): CA 54.611 54.611 54.430 0.181 RESID 114 (L): CB 48.977 48.977 47.052 1.925 RESID 114 (L): H 8.741 8.741 7.643 1.098 RESID 115 (G): N 111.145 111.145 106.313 4.832 RESID 115 (G): C 171.336 171.336 172.253 -0.917 RESID 115 (G): CA 47.855 47.855 45.589 2.266 RESID 115 (G): H 8.952 8.952 8.756 0.196 RESID 116 (V): N 118.641 118.641 118.929 -0.288 RESID 116 (V): C 172.617 172.617 173.664 -1.047 RESID 116 (V): CA 60.716 60.716 60.223 0.493 RESID 116 (V): CB 37.372 37.372 34.683 2.689 RESID 116 (V): H 8.844 8.844 7.684 1.160 RESID 117 (N): N 123.839 123.839 123.029 0.810 RESID 117 (N): C 171.105 171.105 173.542 -2.437 RESID 117 (N): CA 52.942 52.942 51.667 1.275 RESID 117 (N): CB 44.578 44.578 40.594 3.984 RESID 117 (N): H 9.647 9.647 8.116 1.531 RESID 118 (Y): N 125.160 125.160 125.938 -0.778 RESID 118 (Y): C 174.349 174.349 174.476 -0.127 RESID 118 (Y): CA 56.557 56.557 56.548 0.009 RESID 118 (Y): CB 42.564 42.564 42.853 -0.289 RESID 118 (Y): H 8.989 8.989 8.090 0.899 RESID 119 (T): N 124.319 124.319 118.999 5.320 RESID 119 (T): C 171.231 171.231 173.337 -2.106 RESID 119 (T): CA 62.951 62.951 60.922 2.029 RESID 119 (T): CB 72.427 72.427 71.004 1.423 RESID 119 (T): H 8.806 8.806 8.035 0.771 RESID 120 (T): N 119.978 119.978 119.238 0.740 RESID 120 (T): C 171.174 171.174 173.560 -2.386 RESID 120 (T): CA 59.197 59.197 61.389 -2.192 RESID 120 (T): CB 72.088 72.088 69.962 2.126 RESID 120 (T): H 7.559 7.559 8.376 -0.817 RESID 121 (F): C 175.289 175.289 174.046 1.243 RESID 121 (F): CB 44.369 44.369 42.540 1.829 RESID 122 (F): N 117.578 117.578 121.316 -3.738 RESID 122 (F): C 172.555 172.555 176.000 -3.445 RESID 122 (F): CA 56.884 56.884 59.855 -2.971 RESID 122 (F): CB 40.231 40.231 39.767 0.464 RESID 122 (F): H 8.541 8.541 8.637 -0.096 RESID 123 (D): N 116.448 116.448 117.748 -1.300 RESID 123 (D): C 175.240 175.240 175.893 -0.653 RESID 123 (D): CA 55.834 55.834 55.512 0.322 RESID 123 (D): CB 39.844 39.844 40.041 -0.196 RESID 123 (D): H 8.940 8.940 8.439 0.501 RESID 124 (E): C 177.545 177.545 176.626 0.919 RESID 124 (E): CA 59.890 59.890 57.883 2.007 RESID 124 (E): CB 29.458 29.458 30.013 -0.555 RESID 125 (D): N 126.424 126.424 118.670 7.754 RESID 125 (D): C 176.191 176.191 176.492 -0.301 RESID 125 (D): CA 54.011 54.011 55.193 -1.182 RESID 125 (D): CB 43.549 43.549 41.313 2.236 RESID 125 (D): H 9.100 9.100 8.147 0.953 RESID 126 (L): N 127.990 127.990 120.837 7.153 RESID 126 (L): C 175.808 175.808 174.875 0.933 RESID 126 (L): CA 56.268 56.268 54.415 1.853 RESID 126 (L): CB 44.856 44.856 44.723 0.133 RESID 126 (L): H 8.570 8.570 7.685 0.885 RESID 127 (A): N 124.126 124.126 126.503 -2.377 RESID 127 (A): C 179.833 179.833 177.075 2.758 RESID 127 (A): CA 52.721 52.721 51.574 1.147 RESID 127 (A): CB 20.059 20.059 19.636 0.423 RESID 127 (A): H 7.885 7.885 8.398 -0.513 RESID 129 (N): C 176.927 176.927 176.070 0.857 RESID 129 (N): CB 37.473 37.473 37.748 -0.275 RESID 130 (R): N 117.748 117.748 124.249 -6.501 RESID 130 (R): C 179.430 179.430 177.152 2.278 RESID 130 (R): CA 56.843 56.843 58.239 -1.396 RESID 130 (R): CB 30.326 30.326 30.089 0.237 RESID 130 (R): H 7.435 7.435 8.521 -1.086 RESID 131 (K): N 122.261 122.261 122.233 0.028 RESID 131 (K): C 180.937 180.937 177.879 3.058 RESID 131 (K): CA 60.461 60.461 58.824 1.637 RESID 131 (K): CB 32.911 32.911 31.694 1.217 RESID 131 (K): H 7.945 7.945 8.381 -0.436 RESID 132 (A): N 122.083 122.083 119.917 2.166 RESID 132 (A): C 178.748 178.748 179.326 -0.578 RESID 132 (A): CA 55.369 55.369 54.108 1.261 RESID 132 (A): CB 19.129 19.129 18.238 0.890 RESID 132 (A): H 7.770 7.770 7.909 -0.139 RESID 133 (Q): N 116.102 116.102 118.352 -2.250 RESID 133 (Q): C 175.525 175.525 177.059 -1.534 RESID 133 (Q): CA 57.098 57.098 56.784 0.314 RESID 133 (Q): CB 30.355 30.355 29.538 0.817 RESID 133 (Q): H 7.302 7.302 7.652 -0.350 RESID 134 (G): N 104.444 104.444 106.668 -2.224 RESID 134 (G): C 174.460 174.460 173.943 0.517 RESID 134 (G): CA 45.882 45.882 44.605 1.276 RESID 134 (G): H 7.596 7.596 7.755 -0.159 RESID 135 (F): N 119.775 119.775 121.216 -1.441 RESID 135 (F): C 174.922 174.922 175.577 -0.655 RESID 135 (F): CA 58.894 58.894 56.061 2.833 RESID 135 (F): CB 40.291 40.291 39.452 0.839 RESID 135 (F): H 7.737 7.737 7.782 -0.045 RESID 136 (S): N 115.673 115.673 120.791 -5.118 RESID 136 (S): C 174.415 174.415 174.937 -0.522 RESID 136 (S): CA 59.679 59.679 59.939 -0.260 RESID 136 (S): CB 66.246 66.246 63.664 2.582 RESID 136 (S): H 8.862 8.862 8.830 0.032 RESID 137 (S): N 114.341 114.341 114.770 -0.429 RESID 137 (S): C 172.164 172.164 174.091 -1.927 RESID 137 (S): CA 58.955 58.955 58.056 0.899 RESID 137 (S): CB 65.592 65.592 63.370 2.222 RESID 137 (S): H 7.912 7.912 8.034 -0.122 RESID 138 (M): N 120.555 120.555 120.069 0.486 RESID 138 (M): C 173.189 173.189 175.026 -1.837 RESID 138 (M): CA 55.879 55.879 55.397 0.482 RESID 138 (M): CB 36.962 36.962 33.020 3.942 RESID 138 (M): H 8.461 8.461 8.266 0.195 RESID 141 (Q): C 176.182 176.182 175.088 1.094 RESID 141 (Q): CB 31.435 31.435 28.904 2.531 RESID 142 (D): N 124.414 124.414 119.492 4.922 RESID 142 (D): C 175.702 175.702 174.471 1.231 RESID 142 (D): CA 56.307 56.307 54.132 2.175 RESID 142 (D): CB 41.738 41.738 40.982 0.756 RESID 142 (D): H 8.728 8.728 8.640 0.088 RESID 143 (S): N 114.920 114.920 114.635 0.285 RESID 143 (S): C 172.289 172.289 173.054 -0.765 RESID 143 (S): CA 57.652 57.652 58.183 -0.531 RESID 143 (S): CB 66.215 66.215 65.188 1.028 RESID 143 (S): H 8.703 8.703 7.910 0.793 RESID 144 (W): N 126.444 126.444 122.752 3.692 RESID 144 (W): C 177.307 177.307 174.155 3.152 RESID 144 (W): CA 56.875 56.875 56.411 0.464 RESID 144 (W): CB 33.364 33.364 30.981 2.383 RESID 144 (W): H 8.101 8.101 7.571 0.530 RESID 145 (G): N 108.757 108.757 109.184 -0.427 RESID 145 (G): C 171.985 171.985 172.718 -0.733 RESID 145 (G): CA 46.548 46.548 44.492 2.056 RESID 145 (G): H 8.889 8.889 8.011 0.878 RESID 146 (L): N 121.579 121.579 122.597 -1.018 RESID 146 (L): C 174.909 174.909 176.462 -1.553 RESID 146 (L): CA 56.175 56.175 56.539 -0.364 RESID 146 (L): CB 45.163 45.163 42.560 2.603 RESID 146 (L): H 9.035 9.035 8.529 0.506 RESID 147 (A): N 121.342 121.342 126.728 -5.386 RESID 147 (A): C 175.588 175.588 176.043 -0.455 RESID 147 (A): CA 50.934 50.934 49.838 1.096 RESID 147 (A): CB 25.105 25.105 23.198 1.907 RESID 147 (A): H 8.123 8.123 8.900 -0.777 RESID 148 (G): N 106.598 106.598 105.716 0.882 RESID 148 (G): C 171.829 171.829 171.775 0.054 RESID 148 (G): CA 44.748 44.748 44.559 0.189 RESID 148 (G): H 9.216 9.216 8.350 0.866 RESID 149 (E): N 122.775 122.775 122.189 0.586 RESID 149 (E): C 174.078 174.078 174.423 -0.345 RESID 149 (E): CA 55.802 55.802 55.487 0.315 RESID 149 (E): CB 38.415 38.415 34.319 4.096 RESID 149 (E): H 8.493 8.493 8.529 -0.036 RESID 150 (L): N 126.310 126.310 126.056 0.254 RESID 150 (L): C 174.309 174.309 174.685 -0.376 RESID 150 (L): CA 54.942 54.942 53.869 1.073 RESID 150 (L): CB 48.491 48.491 45.848 2.643 RESID 150 (L): H 8.580 8.580 8.117 0.463 RESID 151 (G): N 109.909 109.909 110.879 -0.970 RESID 151 (G): C 170.538 170.538 171.271 -0.733 RESID 151 (G): CA 46.620 46.620 45.557 1.063 RESID 151 (G): H 8.115 8.115 8.042 0.073 RESID 152 (F): N 111.012 111.012 116.432 -5.420 RESID 152 (F): C 171.455 171.455 173.508 -2.053 RESID 152 (F): CA 58.712 58.712 56.687 2.025 RESID 152 (F): CB 42.495 42.495 42.516 -0.021 RESID 152 (F): H 8.365 8.365 8.428 -0.063 RESID 153 (D): N 119.057 119.057 121.110 -2.053 RESID 153 (D): C 176.522 176.522 175.253 1.269 RESID 153 (D): CA 53.466 53.466 53.881 -0.415 RESID 153 (D): CB 45.097 45.097 43.072 2.026 RESID 153 (D): H 8.014 8.014 8.609 -0.595 RESID 154 (Y): N 123.640 123.640 126.417 -2.777 RESID 154 (Y): C 175.593 175.593 174.164 1.429 RESID 154 (Y): CA 57.888 57.888 56.626 1.262 RESID 154 (Y): CB 42.822 42.822 39.864 2.958 RESID 154 (Y): H 9.744 9.744 8.250 1.494 RESID 155 (M): N 126.409 126.409 121.774 4.635 RESID 155 (M): C 174.938 174.938 174.813 0.125 RESID 155 (M): CA 55.410 55.410 55.121 0.289 RESID 155 (M): CB 29.170 29.170 33.553 -4.383 RESID 155 (M): H 8.659 8.659 8.245 0.414 RESID 156 (L): N 125.396 125.396 121.844 3.552 RESID 156 (L): C 177.567 177.567 177.256 0.311 RESID 156 (L): CA 56.573 56.573 55.312 1.261 RESID 156 (L): CB 43.912 43.912 42.844 1.068 RESID 156 (L): H 9.232 9.232 8.412 0.820 RESID 157 (N): N 114.903 114.903 114.524 0.379 RESID 157 (N): C 173.568 173.568 175.730 -2.162 RESID 157 (N): CA 53.192 53.192 55.077 -1.885 RESID 157 (N): CB 37.911 37.911 36.361 1.550 RESID 157 (N): H 8.099 8.099 8.114 -0.015 RESID 158 (E): N 114.724 114.724 118.581 -3.857 RESID 158 (E): C 176.032 176.032 177.629 -1.597 RESID 158 (E): CA 60.678 60.678 58.163 2.514 RESID 158 (E): CB 30.515 30.515 30.259 0.255 RESID 158 (E): H 8.625 8.625 8.559 0.066 RESID 159 (H): N 111.022 111.022 115.520 -4.498 RESID 159 (H): C 173.158 173.158 173.990 -0.832 RESID 159 (H): CA 57.436 57.436 57.361 0.075 RESID 159 (H): CB 33.392 33.392 32.013 1.379 RESID 159 (H): H 8.201 8.201 8.216 -0.015 RESID 160 (A): N 122.967 122.967 119.645 3.322 RESID 160 (A): C 176.212 176.212 174.655 1.557 RESID 160 (A): CA 52.322 52.322 51.677 0.645 RESID 160 (A): CB 22.426 22.426 20.749 1.677 RESID 160 (A): H 8.389 8.389 7.545 0.844 RESID 161 (L): N 116.648 116.648 115.728 0.920 RESID 161 (L): C 174.922 174.922 175.319 -0.397 RESID 161 (L): CA 54.885 54.885 53.910 0.975 RESID 161 (L): CB 46.495 46.495 44.417 2.078 RESID 161 (L): H 8.616 8.616 8.221 0.395 RESID 162 (F): N 121.938 121.938 120.244 1.694 RESID 162 (F): C 171.989 171.989 174.492 -2.503 RESID 162 (F): CA 57.018 57.018 56.338 0.680 RESID 162 (F): CB 44.089 44.089 42.396 1.693 RESID 162 (F): H 9.221 9.221 8.462 0.759 RESID 163 (N): N 127.932 127.932 124.619 3.313 RESID 163 (N): C 171.357 171.357 173.283 -1.926 RESID 163 (N): CA 52.949 52.949 52.733 0.216 RESID 163 (N): CB 47.040 47.040 41.542 5.498 RESID 163 (N): H 7.735 7.735 7.751 -0.016 RESID 164 (M): N 120.121 120.121 119.336 0.785 RESID 164 (M): C 172.837 172.837 173.864 -1.027 RESID 164 (M): CA 55.914 55.914 53.880 2.034 RESID 164 (M): CB 38.643 38.643 37.119 1.524 RESID 164 (M): H 7.092 7.092 8.129 -1.037 RESID 165 (A): N 120.745 120.745 122.013 -1.268 RESID 165 (A): C 174.047 174.047 174.263 -0.216 RESID 165 (A): CA 52.414 52.414 51.868 0.546 RESID 165 (A): CB 23.143 23.143 22.140 1.003 RESID 165 (A): H 8.370 8.370 8.855 -0.485 RESID 166 (V): N 118.385 118.385 118.383 0.002 RESID 166 (V): C 172.556 172.556 174.664 -2.108 RESID 166 (V): CA 60.628 60.628 62.758 -2.130 RESID 166 (V): CB 36.127 36.127 33.156 2.971 RESID 166 (V): H 8.723 8.723 8.593 0.130 RESID 167 (W): N 123.258 123.258 130.473 -7.215 RESID 167 (W): C 174.016 174.016 174.542 -0.526 RESID 167 (W): CA 57.604 57.604 55.910 1.694 RESID 167 (W): CB 33.659 33.659 32.411 1.248 RESID 167 (W): H 9.312 9.312 8.070 1.242 RESID 168 (Y): N 121.455 121.455 124.053 -2.598 RESID 168 (Y): C 175.110 175.110 173.092 2.018 RESID 168 (Y): CA 57.186 57.186 57.251 -0.065 RESID 168 (Y): CB 42.440 42.440 42.967 -0.527 RESID 168 (Y): H 8.398 8.398 7.584 0.814 RESID 169 (M): N 124.800 124.800 121.040 3.760 RESID 169 (M): C 172.688 172.688 174.539 -1.851 RESID 169 (M): CA 55.640 55.640 54.894 0.746 RESID 169 (M): CB 34.143 34.143 34.447 -0.304 RESID 169 (M): H 8.131 8.131 8.458 -0.327 RESID 170 (D): N 122.780 122.780 125.397 -2.617 RESID 170 (D): C 174.864 174.864 174.929 -0.065 RESID 170 (D): CA 54.883 54.883 54.016 0.867 RESID 170 (D): CB 41.678 41.678 43.494 -1.816 RESID 170 (D): H 8.191 8.191 8.215 -0.024 RESID 171 (I): N 127.252 127.252 123.397 3.855 RESID 171 (I): C 174.476 174.476 175.940 -1.464 RESID 171 (I): CA 60.943 60.943 61.237 -0.294 RESID 171 (I): CB 40.521 40.521 39.398 1.123 RESID 171 (I): H 7.805 7.805 8.264 -0.459 RESID 172 (D): N 129.369 129.369 129.379 -0.010 RESID 172 (D): C 174.520 174.520 175.121 -0.601 RESID 172 (D): CA 53.801 53.801 54.581 -0.780 RESID 172 (D): CB 43.089 43.089 41.014 2.075 RESID 172 (D): H 8.541 8.541 8.714 -0.173 RESID 173 (T): N 118.920 118.920 119.682 -0.762 RESID 173 (T): C 172.170 172.170 173.588 -1.418 RESID 173 (T): CA 60.936 60.936 61.081 -0.145 RESID 173 (T): CB 70.002 70.002 70.736 -0.734 RESID 173 (T): H 8.814 8.814 7.920 0.894 RESID 176 (S): C 174.672 174.672 175.656 -0.984 RESID 176 (S): CA 58.834 58.834 59.499 -0.665 RESID 176 (S): CB 64.984 64.984 63.783 1.201 RESID 177 (I): N 121.645 121.645 120.854 0.791 RESID 177 (I): C 174.945 174.945 173.931 1.014 RESID 177 (I): CA 62.346 62.346 61.438 0.908 RESID 177 (I): CB 40.139 40.139 37.378 2.761 RESID 177 (I): H 7.993 7.993 8.204 -0.211 RESID 178 (N): N 127.223 127.223 118.815 8.408 RESID 178 (N): C 179.120 179.120 174.821 4.299 RESID 178 (N): CA 55.663 55.663 54.342 1.321 RESID 178 (N): CB 41.919 41.919 38.736 3.183 RESID 178 (N): H 7.882 7.882 7.826 0.056 RESID 182 (A): N 124.095 124.095 126.013 -1.918 RESID 182 (A): C 177.680 177.680 176.814 0.866 RESID 182 (A): CA 54.216 54.216 51.525 2.691 RESID 182 (A): CB 19.769 19.769 19.312 0.457 RESID 182 (A): H 8.100 8.100 8.178 -0.078 RESID 183 (L): N 118.394 118.394 120.594 -2.200 RESID 183 (L): C 177.352 177.352 176.392 0.960 RESID 183 (L): CA 55.827 55.827 54.963 0.864 RESID 183 (L): CB 43.184 43.184 41.391 1.793 RESID 183 (L): H 7.854 7.854 7.813 0.041 RESID 184 (G): N 107.897 107.897 110.088 -2.191 RESID 184 (G): C 174.288 174.288 175.197 -0.909 RESID 184 (G): CA 46.676 46.676 45.428 1.248 RESID 184 (G): H 7.883 7.883 8.694 -0.811 RESID 185 (V): N 118.254 118.254 118.796 -0.542 RESID 185 (V): C 175.475 175.475 175.824 -0.349 RESID 185 (V): CA 63.048 63.048 64.313 -1.265 RESID 185 (V): CB 33.471 33.471 31.407 2.064 RESID 185 (V): H 7.676 7.676 8.183 -0.507 RESID 186 (N): N 121.756 121.756 118.458 3.298 RESID 186 (N): C 174.724 174.724 174.568 0.156 RESID 186 (N): CA 54.593 54.593 52.906 1.687 RESID 186 (N): CB 39.898 39.898 39.828 0.070 RESID 186 (N): H 8.331 8.331 7.994 0.337 RESID 187 (K): N 120.959 120.959 116.854 4.105 RESID 187 (K): C 174.652 174.652 175.756 -1.104 RESID 187 (K): CA 57.198 57.198 56.665 0.533 RESID 187 (K): CB 34.043 34.043 34.275 -0.232 RESID 187 (K): H 8.031 8.031 8.374 -0.343 RESID 189 (K): C 176.088 176.088 176.684 -0.596 RESID 189 (K): CA 57.442 57.442 56.805 0.637 RESID 190 (V): N 121.122 121.122 118.114 3.008 RESID 190 (V): C 175.545 175.545 174.864 0.681 RESID 190 (V): CA 63.121 63.121 61.504 1.617 RESID 190 (V): CB 33.948 33.948 33.000 0.948 RESID 190 (V): H 8.067 8.067 7.523 0.544 RESID 191 (D): N 124.022 124.022 127.171 -3.149 RESID 191 (D): C 175.710 175.710 175.423 0.287 RESID 191 (D): CA 55.269 55.269 53.934 1.335 RESID 191 (D): CB 41.978 41.978 41.706 0.272 RESID 191 (D): H 8.282 8.282 8.560 -0.278 RESID 192 (V): N 118.928 118.928 123.991 -5.063 RESID 192 (V): C 175.433 175.433 175.207 0.226 RESID 192 (V): CA 62.820 62.820 61.342 1.478 RESID 192 (V): CB 34.105 34.105 34.146 -0.041 RESID 192 (V): H 7.877 7.877 8.363 -0.486 RESID 193 (D): N 124.364 124.364 126.001 -1.637 RESID 193 (D): C 176.118 176.118 175.430 0.688 RESID 193 (D): CA 55.211 55.211 53.996 1.215 RESID 193 (D): CB 42.033 42.033 41.772 0.261 RESID 193 (D): H 8.335 8.335 8.363 -0.028 RESID 198 (V): N 126.400 126.400 119.684 6.716 RESID 198 (V): C 174.600 174.600 174.213 0.387 RESID 198 (V): CA 60.440 60.440 61.517 -1.077 RESID 198 (V): CB 35.100 35.100 32.545 2.555 RESID 198 (V): H 8.474 8.474 8.265 0.209 RESID 199 (Y): N 123.900 123.900 123.670 0.230 RESID 199 (Y): C 173.600 173.600 174.080 -0.480 RESID 199 (Y): CA 55.510 55.510 55.618 -0.109 RESID 199 (Y): CB 40.630 40.630 40.970 -0.340 RESID 199 (Y): H 8.748 8.748 7.681 1.067 RESID 200 (M): N 123.700 123.700 123.079 0.621 RESID 200 (M): CA 49.420 49.420 54.283 -4.863 RESID 200 (M): H 9.057 9.057 9.025 0.032 RESID 201 (I): C 174.016 174.016 174.382 -0.366 RESID 201 (I): CA 60.474 60.474 58.620 1.854 RESID 201 (I): CB 42.435 42.435 42.131 0.304 RESID 202 (G): N 113.215 113.215 107.971 5.244 RESID 202 (G): C 170.124 170.124 171.832 -1.708 RESID 202 (G): CA 47.560 47.560 45.159 2.401 RESID 202 (G): H 8.646 8.646 7.842 0.804 RESID 203 (F): N 116.782 116.782 117.292 -0.510 RESID 203 (F): C 174.063 174.063 174.621 -0.558 RESID 203 (F): CA 56.451 56.451 56.468 -0.017 RESID 203 (F): CB 45.699 45.699 43.662 2.037 RESID 203 (F): H 8.482 8.482 8.605 -0.123 RESID 204 (G): N 105.936 105.936 105.462 0.474 RESID 204 (G): C 171.097 171.097 171.533 -0.436 RESID 204 (G): CA 47.474 47.474 45.262 2.212 RESID 204 (G): H 9.003 9.003 7.968 1.035 RESID 205 (Y): N 121.196 121.196 117.243 3.953 RESID 205 (Y): C 172.994 172.994 174.349 -1.355 RESID 205 (Y): CA 57.686 57.686 56.651 1.035 RESID 205 (Y): CB 45.190 45.190 42.371 2.819 RESID 205 (Y): H 9.413 9.413 9.234 0.179 RESID 206 (K): N 126.788 126.788 123.565 3.223 RESID 206 (K): C 174.161 174.161 175.585 -1.424 RESID 206 (K): CA 55.430 55.430 55.064 0.366 RESID 206 (K): CB 35.425 35.425 35.251 0.174 RESID 206 (K): H 8.364 8.364 8.600 -0.236 RESID 207 (F): N 126.168 126.168 126.074 0.094 RESID 207 (F): C 175.094 175.094 174.842 0.252 RESID 207 (F): CA 58.690 58.690 58.416 0.274 RESID 207 (F): CB 41.663 41.663 39.237 2.425 RESID 207 (F): H 9.308 9.308 8.874 0.434 RESID 208 (L): N 123.199 123.199 129.203 -6.004 RESID 208 (L): C 176.580 176.580 175.671 0.909 RESID 208 (L): CA 55.471 55.471 54.428 1.043 RESID 208 (L): CB 44.713 44.713 43.219 1.494 RESID 208 (L): H 8.376 8.376 8.135 0.241 RESID 209 (E): N 121.960 121.960 123.571 -1.611 RESID 209 (E): C 176.226 176.226 175.599 0.627 RESID 209 (E): CA 57.732 57.732 55.449 2.283 RESID 209 (E): CB 31.453 31.453 31.490 -0.037 RESID 209 (E): H 8.500 8.500 8.506 -0.006 N HA C CA CB H RESID 3 (K): 1.286 ----- -1.681 0.052 0.317 0.694 RESID 4 (A): -1.838 ----- 0.383 1.844 -0.435 0.321 RESID 5 (G): 0.947 ----- -0.457 -0.007 ----- 0.778 RESID 6 (D): 1.052 ----- -0.148 0.781 0.020 0.180 RESID 7 (F): -6.074 ----- 0.250 -1.224 3.071 -0.245 RESID 8 (I): 0.729 ----- -0.673 3.354 4.006 1.296 RESID 9 (I): -2.202 ----- -0.981 -1.105 2.729 -0.111 RESID 10 (R): -2.611 ----- -0.460 0.718 -1.467 0.076 RESID 11 (G): -4.019 ----- -0.119 -0.164 ----- -0.007 RESID 12 (G): 0.350 ----- -0.330 2.399 ----- 0.553 RESID 13 (F): 0.567 ----- -1.979 -0.310 -0.021 -0.201 RESID 18 (P): ----- ----- 0.560 0.770 1.312 ----- RESID 19 (D): 1.651 ----- -0.894 0.182 1.040 -0.087 RESID 20 (D): 4.531 ----- 1.034 0.497 0.597 0.278 RESID 21 (S): 2.679 ----- 2.242 0.905 2.002 0.161 RESID 22 (S): 3.406 ----- 0.599 1.774 1.078 0.430 RESID 23 (S): -2.347 ----- -0.531 0.832 1.360 -0.159 RESID 24 (D): 1.213 ----- 1.176 1.688 -0.604 0.128 RESID 25 (I): 5.704 ----- 0.865 0.768 1.835 -0.288 RESID 26 (K): 3.819 ----- 1.366 0.994 0.276 0.168 RESID 27 (L): 0.862 ----- 1.374 1.579 0.272 0.299 RESID 28 (D): -3.976 ----- 0.678 1.014 0.777 -0.424 RESID 29 (G): -1.345 ----- 0.443 1.832 ----- -0.051 RESID 30 (A): 3.170 ----- 1.021 1.524 0.185 0.167 RESID 31 (K): -1.125 ----- 1.936 1.137 0.206 -0.137 RESID 32 (Q): -0.743 ----- 0.427 1.577 0.749 -0.208 RESID 33 (R): -1.635 ----- 0.740 1.495 1.232 -0.399 RESID 36 (K): ----- ----- 0.274 1.021 1.886 ----- RESID 37 (A): 3.988 ----- 1.549 1.298 0.021 0.721 RESID 38 (T): -4.370 ----- 0.408 0.380 3.281 -0.455 RESID 39 (V): -5.249 ----- 0.667 1.097 1.537 -0.192 RESID 40 (D): 2.362 ----- -0.176 0.616 0.744 0.150 RESID 41 (S): -4.168 ----- -0.675 0.282 0.731 -0.412 RESID 42 (D): 0.955 ----- 0.510 1.872 2.291 0.109 RESID 43 (T): ----- ----- 0.893 -0.759 1.445 ----- RESID 44 (Q): 4.541 ----- 1.726 1.024 4.092 0.238 RESID 45 (L): 5.599 ----- 0.398 2.360 -0.739 -0.126 RESID 46 (G): 1.005 ----- -0.858 0.500 ----- 0.756 RESID 47 (L): -0.068 ----- 0.024 0.148 2.438 -0.012 RESID 48 (T): -6.143 ----- -0.877 -1.813 1.618 0.183 RESID 49 (F): -7.652 ----- -1.096 -1.927 3.684 -0.545 RESID 50 (T): 0.357 ----- -0.178 1.780 3.762 0.432 RESID 51 (Y): 0.547 ----- 0.368 -0.199 0.903 0.361 RESID 52 (M): 2.515 ----- -0.458 -2.940 -4.733 -0.154 RESID 53 (F): 0.718 ----- -1.255 1.530 -3.628 -1.650 RESID 54 (A): 1.871 ----- -2.993 -1.910 4.091 0.189 RESID 55 (D): 1.220 ----- -0.662 1.788 0.769 -0.391 RESID 56 (K): -7.366 ----- 1.004 0.266 4.736 -0.737 RESID 57 (W): -7.176 ----- -1.504 -1.776 2.760 -1.114 RESID 58 (G): -2.741 ----- 0.407 0.691 ----- 0.805 RESID 59 (V): -7.810 ----- -1.453 -1.221 3.187 0.121 RESID 60 (E): -0.601 ----- -0.237 -0.910 2.853 0.533 RESID 61 (L): 0.387 ----- -0.714 -0.010 2.243 -0.065 RESID 62 (V): 2.407 ----- -0.753 1.429 3.540 0.159 RESID 63 (A): 2.404 ----- -0.670 -0.445 1.538 0.042 RESID 64 (A): 0.323 ----- 0.042 0.208 2.024 -0.465 RESID 65 (T): -5.964 ----- 2.837 2.923 -2.037 -0.052 RESID 67 (F): 4.991 ----- ----- -1.890 ----- 0.557 RESID 74 (K): ----- ----- 0.833 0.052 1.232 ----- RESID 75 (G): -0.248 ----- 1.812 2.229 ----- 0.210 RESID 76 (L): -2.147 ----- 0.369 1.530 3.911 -0.709 RESID 79 (G): ----- ----- 1.111 1.655 ----- ----- RESID 80 (L): 7.786 ----- -0.987 -1.790 0.586 1.884 RESID 81 (D): 6.130 ----- 2.381 1.246 2.225 -0.503 RESID 91 (P): ----- ----- -0.417 -0.616 0.941 ----- RESID 92 (A): 1.328 ----- -0.047 0.594 0.933 0.571 RESID 93 (T): -3.435 ----- -1.678 0.184 1.640 0.063 RESID 94 (L): 1.167 ----- 0.156 0.678 1.845 -0.265 RESID 95 (L): -0.010 ----- 0.426 1.013 1.510 0.293 RESID 96 (L): -0.750 ----- -1.584 1.308 2.386 -0.140 RESID 97 (Q): 1.458 ----- -0.070 1.057 5.198 0.541 RESID 98 (Y): 0.350 ----- -1.583 -0.599 0.847 0.175 RESID 99 (Y): 4.905 ----- 1.746 0.397 0.871 0.625 RESID 100 (P): ----- ----- 1.227 1.192 0.594 ----- RESID 101 (M): -2.049 ----- 1.722 -1.054 -3.424 1.301 RESID 102 (G): 9.509 ----- 1.254 2.458 ----- 0.459 RESID 103 (G): 0.823 ----- -0.053 1.892 ----- 0.739 RESID 104 (T): -3.222 ----- 0.186 1.346 2.497 -0.342 RESID 105 (N): ----- ----- -0.120 0.471 0.451 ----- RESID 106 (S): 1.853 ----- 2.045 -0.096 3.331 -0.687 RESID 107 (A): 10.223 ----- -0.384 2.527 0.323 1.106 RESID 108 (F): -0.804 ----- -0.802 -0.081 0.151 0.175 RESID 109 (Q): 6.327 ----- -1.807 0.011 0.549 0.654 RESID 110 (P): ----- ----- -0.637 -0.222 1.574 ----- RESID 111 (Y): 0.963 ----- 0.479 0.486 -0.558 0.959 RESID 112 (G): -3.682 ----- -0.709 0.465 ----- -0.385 RESID 113 (G): -1.608 ----- -0.363 1.086 ----- 0.285 RESID 114 (L): 2.033 ----- 0.141 0.181 1.925 1.098 RESID 115 (G): 4.832 ----- -0.917 2.266 ----- 0.196 RESID 116 (V): -0.288 ----- -1.047 0.493 2.689 1.160 RESID 117 (N): 0.810 ----- -2.437 1.275 3.984 1.531 RESID 118 (Y): -0.778 ----- -0.127 0.009 -0.289 0.899 RESID 119 (T): 5.320 ----- -2.106 2.029 1.423 0.771 RESID 120 (T): 0.740 ----- -2.386 -2.192 2.126 -0.817 RESID 121 (F): ----- ----- 1.243 ----- 1.829 ----- RESID 122 (F): -3.738 ----- -3.445 -2.971 0.464 -0.096 RESID 123 (D): -1.300 ----- -0.653 0.322 -0.196 0.501 RESID 124 (E): ----- ----- 0.919 2.007 -0.555 ----- RESID 125 (D): 7.754 ----- -0.301 -1.182 2.236 0.953 RESID 126 (L): 7.153 ----- 0.933 1.853 0.133 0.885 RESID 127 (A): -2.377 ----- 2.758 1.147 0.423 -0.513 RESID 129 (N): ----- ----- 0.857 ----- -0.275 ----- RESID 130 (R): -6.501 ----- 2.278 -1.396 0.237 -1.086 RESID 131 (K): 0.028 ----- 3.058 1.637 1.217 -0.436 RESID 132 (A): 2.166 ----- -0.578 1.261 0.890 -0.139 RESID 133 (Q): -2.250 ----- -1.534 0.314 0.817 -0.350 RESID 134 (G): -2.224 ----- 0.517 1.276 ----- -0.159 RESID 135 (F): -1.441 ----- -0.655 2.833 0.839 -0.045 RESID 136 (S): -5.118 ----- -0.522 -0.260 2.582 0.032 RESID 137 (S): -0.429 ----- -1.927 0.899 2.222 -0.122 RESID 138 (M): 0.486 ----- -1.837 0.482 3.942 0.195 RESID 141 (Q): ----- ----- 1.094 ----- 2.531 ----- RESID 142 (D): 4.922 ----- 1.231 2.175 0.756 0.088 RESID 143 (S): 0.285 ----- -0.765 -0.531 1.028 0.793 RESID 144 (W): 3.692 ----- 3.152 0.464 2.383 0.530 RESID 145 (G): -0.427 ----- -0.733 2.056 ----- 0.878 RESID 146 (L): -1.018 ----- -1.553 -0.364 2.603 0.506 RESID 147 (A): -5.386 ----- -0.455 1.096 1.907 -0.777 RESID 148 (G): 0.882 ----- 0.054 0.189 ----- 0.866 RESID 149 (E): 0.586 ----- -0.345 0.315 4.096 -0.036 RESID 150 (L): 0.254 ----- -0.376 1.073 2.643 0.463 RESID 151 (G): -0.970 ----- -0.733 1.063 ----- 0.073 RESID 152 (F): -5.420 ----- -2.053 2.025 -0.021 -0.063 RESID 153 (D): -2.053 ----- 1.269 -0.415 2.026 -0.595 RESID 154 (Y): -2.777 ----- 1.429 1.262 2.958 1.494 RESID 155 (M): 4.635 ----- 0.125 0.289 -4.383 0.414 RESID 156 (L): 3.552 ----- 0.311 1.261 1.068 0.820 RESID 157 (N): 0.379 ----- -2.162 -1.885 1.550 -0.015 RESID 158 (E): -3.857 ----- -1.597 2.514 0.255 0.066 RESID 159 (H): -4.498 ----- -0.832 0.075 1.379 -0.015 RESID 160 (A): 3.322 ----- 1.557 0.645 1.677 0.844 RESID 161 (L): 0.920 ----- -0.397 0.975 2.078 0.395 RESID 162 (F): 1.694 ----- -2.503 0.680 1.693 0.759 RESID 163 (N): 3.313 ----- -1.926 0.216 5.498 -0.016 RESID 164 (M): 0.785 ----- -1.027 2.034 1.524 -1.037 RESID 165 (A): -1.268 ----- -0.216 0.546 1.003 -0.485 RESID 166 (V): 0.002 ----- -2.108 -2.130 2.971 0.130 RESID 167 (W): -7.215 ----- -0.526 1.694 1.248 1.242 RESID 168 (Y): -2.598 ----- 2.018 -0.065 -0.527 0.814 RESID 169 (M): 3.760 ----- -1.851 0.746 -0.304 -0.327 RESID 170 (D): -2.617 ----- -0.065 0.867 -1.816 -0.024 RESID 171 (I): 3.855 ----- -1.464 -0.294 1.123 -0.459 RESID 172 (D): -0.010 ----- -0.601 -0.780 2.075 -0.173 RESID 173 (T): -0.762 ----- -1.418 -0.145 -0.734 0.894 RESID 176 (S): ----- ----- -0.984 -0.665 1.201 ----- RESID 177 (I): 0.791 ----- 1.014 0.908 2.761 -0.211 RESID 178 (N): 8.408 ----- 4.299 1.321 3.183 0.056 RESID 182 (A): -1.918 ----- 0.866 2.691 0.457 -0.078 RESID 183 (L): -2.200 ----- 0.960 0.864 1.793 0.041 RESID 184 (G): -2.191 ----- -0.909 1.248 ----- -0.811 RESID 185 (V): -0.542 ----- -0.349 -1.265 2.064 -0.507 RESID 186 (N): 3.298 ----- 0.156 1.687 0.070 0.337 RESID 187 (K): 4.105 ----- -1.104 0.533 -0.232 -0.343 RESID 189 (K): ----- ----- -0.596 0.637 ----- ----- RESID 190 (V): 3.008 ----- 0.681 1.617 0.948 0.544 RESID 191 (D): -3.149 ----- 0.287 1.335 0.272 -0.278 RESID 192 (V): -5.063 ----- 0.226 1.478 -0.041 -0.486 RESID 193 (D): -1.637 ----- 0.688 1.215 0.261 -0.028 RESID 198 (V): 6.716 ----- 0.387 -1.077 2.555 0.209 RESID 199 (Y): 0.230 ----- -0.480 -0.109 -0.340 1.067 RESID 200 (M): 0.621 ----- ----- -4.863 ----- 0.032 RESID 201 (I): ----- ----- -0.366 1.854 0.304 ----- RESID 202 (G): 5.244 ----- -1.708 2.401 ----- 0.804 RESID 203 (F): -0.510 ----- -0.558 -0.017 2.037 -0.123 RESID 204 (G): 0.474 ----- -0.436 2.212 ----- 1.035 RESID 205 (Y): 3.953 ----- -1.355 1.035 2.819 0.179 RESID 206 (K): 3.223 ----- -1.424 0.366 0.174 -0.236 RESID 207 (F): 0.094 ----- 0.252 0.274 2.425 0.434 RESID 208 (L): -6.004 ----- 0.909 1.043 1.494 0.241 RESID 209 (E): -1.611 ----- 0.627 2.283 -0.037 -0.006 DATA CS_STAT_INFO N RMS: 3.596 ppm Count: 154 Average Difference: -0.208 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 169 Average Difference: 0.062 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 1.408 ppm Count: 168 Average Difference: -0.572 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 2.077 ppm Count: 148 Average Difference: -1.276 +/- 1.644 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 154 Average Difference: -0.153 +/- 0.569 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.267 1.126 RESID 2 (H): CA 53.804 53.804 55.242 -1.438 RESID 2 (H): CB 30.780 30.780 32.329 -1.549 RESID 3 (K): N 121.908 121.908 120.007 1.901 RESID 3 (K): C 173.475 173.475 174.517 -1.042 RESID 3 (K): CA 55.027 55.027 55.572 -0.544 RESID 3 (K): CB 35.200 35.200 36.530 -1.330 RESID 3 (K): H 8.608 8.608 8.741 -0.133 RESID 4 (A): N 120.771 120.771 122.433 -1.662 RESID 4 (A): C 178.118 178.118 178.567 -0.449 RESID 4 (A): CA 53.439 53.439 52.853 0.586 RESID 4 (A): CB 18.049 18.049 17.958 0.091 RESID 4 (A): H 8.581 8.581 8.248 0.333 RESID 5 (G): N 112.807 112.807 112.088 0.719 RESID 5 (G): C 173.788 173.788 174.036 -0.248 RESID 5 (G): CA 44.820 44.820 44.588 0.232 RESID 5 (G): H 9.170 9.170 8.325 0.845 RESID 6 (D): N 121.504 121.504 121.551 -0.047 RESID 6 (D): C 174.307 174.307 175.242 -0.935 RESID 6 (D): CA 55.818 55.818 55.265 0.553 RESID 6 (D): CB 41.575 41.575 41.365 0.210 RESID 6 (D): H 7.619 7.619 7.484 0.135 RESID 7 (F): N 121.212 121.212 123.339 -2.127 RESID 7 (F): C 174.030 174.030 175.008 -0.978 RESID 7 (F): CA 56.601 56.601 58.298 -1.697 RESID 7 (F): CB 43.076 43.076 38.768 4.308 RESID 7 (F): H 8.285 8.285 8.891 -0.606 RESID 8 (I): N 128.185 128.185 124.079 4.106 RESID 8 (I): C 173.961 173.961 174.670 -0.709 RESID 8 (I): CA 61.723 61.723 58.374 3.349 RESID 8 (I): CB 43.669 43.669 39.418 4.251 RESID 8 (I): H 9.245 9.245 8.586 0.659 RESID 9 (I): N 125.624 125.624 122.116 3.508 RESID 9 (I): C 173.731 173.731 174.503 -0.772 RESID 9 (I): CA 60.290 60.290 59.995 0.295 RESID 9 (I): CB 42.091 42.091 38.814 3.277 RESID 9 (I): H 8.628 8.628 8.620 0.008 RESID 10 (R): N 125.025 125.025 126.115 -1.090 RESID 10 (R): C 175.074 175.074 175.159 -0.085 RESID 10 (R): CA 54.494 54.494 54.477 0.017 RESID 10 (R): CB 32.772 32.772 34.455 -1.683 RESID 10 (R): H 9.225 9.225 9.070 0.155 RESID 11 (G): N 106.141 106.141 107.110 -0.969 RESID 11 (G): C 171.959 171.959 171.988 -0.029 RESID 11 (G): CA 45.207 45.207 43.463 1.744 RESID 11 (G): H 8.885 8.885 7.264 1.621 RESID 12 (G): N 107.818 107.818 104.333 3.485 RESID 12 (G): C 171.465 171.465 172.132 -0.667 RESID 12 (G): CA 47.313 47.313 45.126 2.188 RESID 12 (G): H 8.433 8.433 7.103 1.330 RESID 13 (F): N 120.233 120.233 119.265 0.968 RESID 13 (F): C 174.056 174.056 175.757 -1.701 RESID 13 (F): CA 57.151 57.151 56.888 0.263 RESID 13 (F): CB 41.625 41.625 40.961 0.665 RESID 13 (F): H 8.606 8.606 7.843 0.763 RESID 18 (P): C 176.552 176.552 176.271 0.281 RESID 18 (P): CA 64.091 64.091 62.824 1.267 RESID 18 (P): CB 33.649 33.649 32.546 1.103 RESID 19 (D): N 121.094 121.094 120.728 0.366 RESID 19 (D): C 176.047 176.047 177.004 -0.957 RESID 19 (D): CA 55.274 55.274 55.733 -0.459 RESID 19 (D): CB 42.043 42.043 41.051 0.992 RESID 19 (D): H 8.372 8.372 8.508 -0.136 RESID 20 (D): N 123.179 123.179 118.216 4.963 RESID 20 (D): C 176.790 176.790 176.499 0.291 RESID 20 (D): CA 55.095 55.095 55.260 -0.165 RESID 20 (D): CB 41.834 41.834 41.091 0.743 RESID 20 (D): H 8.357 8.357 8.275 0.082 RESID 21 (S): N 117.319 117.319 113.157 4.162 RESID 21 (S): C 175.218 175.218 173.706 1.512 RESID 21 (S): CA 60.134 60.134 57.337 2.797 RESID 21 (S): CB 64.701 64.701 64.308 0.393 RESID 21 (S): H 8.398 8.398 7.718 0.680 RESID 22 (S): N 117.994 117.994 122.056 -4.062 RESID 22 (S): C 174.877 174.877 174.252 0.625 RESID 22 (S): CA 59.839 59.839 59.073 0.766 RESID 22 (S): CB 64.669 64.669 64.232 0.437 RESID 22 (S): H 8.314 8.314 8.819 -0.505 RESID 23 (S): N 117.809 117.809 114.831 2.978 RESID 23 (S): C 174.298 174.298 173.121 1.177 RESID 23 (S): CA 59.629 59.629 58.219 1.410 RESID 23 (S): CB 64.802 64.802 64.118 0.684 RESID 23 (S): H 8.143 8.143 8.120 0.023 RESID 24 (D): N 122.829 122.829 123.630 -0.801 RESID 24 (D): C 176.250 176.250 176.574 -0.324 RESID 24 (D): CA 55.493 55.493 54.604 0.889 RESID 24 (D): CB 41.841 41.841 40.734 1.107 RESID 24 (D): H 8.234 8.234 8.265 -0.031 RESID 25 (I): N 120.717 120.717 118.160 2.557 RESID 25 (I): C 176.204 176.204 175.753 0.451 RESID 25 (I): CA 62.556 62.556 61.655 0.901 RESID 25 (I): CB 39.668 39.668 38.906 0.762 RESID 25 (I): H 7.884 7.884 8.077 -0.193 RESID 26 (K): N 124.527 124.527 120.601 3.926 RESID 26 (K): C 176.616 176.616 175.494 1.122 RESID 26 (K): CA 57.192 57.192 55.749 1.443 RESID 26 (K): CB 33.809 33.809 33.981 -0.172 RESID 26 (K): H 8.164 8.164 7.683 0.481 RESID 27 (L): N 123.292 123.292 124.491 -1.199 RESID 27 (L): C 177.077 177.077 175.769 1.308 RESID 27 (L): CA 56.173 56.173 55.254 0.919 RESID 27 (L): CB 43.317 43.317 42.413 0.904 RESID 27 (L): H 8.100 8.100 8.464 -0.364 RESID 28 (D): N 121.059 121.059 120.254 0.805 RESID 28 (D): C 176.929 176.929 175.047 1.882 RESID 28 (D): CA 55.348 55.348 55.030 0.318 RESID 28 (D): CB 42.075 42.075 41.491 0.584 RESID 28 (D): H 8.209 8.209 8.438 -0.229 RESID 29 (G): N 110.032 110.032 108.045 1.987 RESID 29 (G): C 174.364 174.364 173.033 1.331 RESID 29 (G): CA 46.878 46.878 45.246 1.632 RESID 29 (G): H 8.274 8.274 8.190 0.084 RESID 30 (A): N 124.102 124.102 123.918 0.184 RESID 30 (A): C 178.005 178.005 177.042 0.963 RESID 30 (A): CA 53.824 53.824 53.092 0.733 RESID 30 (A): CB 20.127 20.127 19.120 1.007 RESID 30 (A): H 8.085 8.085 8.148 -0.063 RESID 31 (K): N 119.810 119.810 123.879 -4.069 RESID 31 (K): C 176.650 176.650 177.166 -0.516 RESID 31 (K): CA 57.472 57.472 56.660 0.812 RESID 31 (K): CB 33.948 33.948 33.349 0.599 RESID 31 (K): H 8.075 8.075 8.656 -0.581 RESID 32 (Q): N 121.045 121.045 118.499 2.546 RESID 32 (Q): C 175.862 175.862 175.542 0.320 RESID 32 (Q): CA 56.939 56.939 55.998 0.941 RESID 32 (Q): CB 30.194 30.194 29.618 0.576 RESID 32 (Q): H 8.182 8.182 8.253 -0.071 RESID 33 (R): N 122.683 122.683 122.001 0.682 RESID 33 (R): C 176.492 176.492 175.178 1.314 RESID 33 (R): CA 57.082 57.082 56.624 0.458 RESID 33 (R): CB 31.952 31.952 29.953 2.000 RESID 33 (R): H 8.288 8.288 8.205 0.083 RESID 36 (K): C 176.028 176.028 174.812 1.216 RESID 36 (K): CA 57.223 57.223 55.789 1.434 RESID 36 (K): CB 34.262 34.262 34.367 -0.105 RESID 37 (A): N 125.793 125.793 122.564 3.229 RESID 37 (A): C 177.567 177.567 177.098 0.469 RESID 37 (A): CA 53.568 53.568 51.711 1.857 RESID 37 (A): CB 20.408 20.408 19.981 0.427 RESID 37 (A): H 8.329 8.329 8.181 0.148 RESID 38 (T): N 113.398 113.398 115.388 -1.990 RESID 38 (T): C 174.556 174.556 175.031 -0.475 RESID 38 (T): CA 62.551 62.551 61.776 0.775 RESID 38 (T): CB 71.054 71.054 68.273 2.781 RESID 38 (T): H 8.007 8.007 8.255 -0.248 RESID 39 (V): N 120.865 120.865 123.433 -2.568 RESID 39 (V): C 175.523 175.523 175.818 -0.295 RESID 39 (V): CA 63.100 63.100 62.922 0.178 RESID 39 (V): CB 34.044 34.044 32.151 1.893 RESID 39 (V): H 8.043 8.043 8.492 -0.449 RESID 40 (D): N 124.053 124.053 119.914 4.139 RESID 40 (D): C 176.132 176.132 175.426 0.706 RESID 40 (D): CA 55.281 55.281 54.044 1.237 RESID 40 (D): CB 42.219 42.219 40.818 1.401 RESID 40 (D): H 8.333 8.333 7.895 0.438 RESID 41 (S): N 115.655 115.655 116.785 -1.130 RESID 41 (S): C 174.147 174.147 173.965 0.182 RESID 41 (S): CA 59.367 59.367 58.873 0.494 RESID 41 (S): CB 65.027 65.027 63.843 1.184 RESID 41 (S): H 8.142 8.142 8.235 -0.093 RESID 42 (D): N 123.005 123.005 118.882 4.123 RESID 42 (D): C 176.578 176.578 175.410 1.168 RESID 42 (D): CA 55.439 55.439 53.985 1.454 RESID 42 (D): CB 42.404 42.404 40.587 1.817 RESID 42 (D): H 8.433 8.433 8.115 0.318 RESID 43 (T): C 176.244 176.244 175.078 1.166 RESID 43 (T): CA 62.772 62.772 63.337 -0.565 RESID 43 (T): CB 71.018 71.018 69.242 1.776 RESID 44 (Q): N 123.824 123.824 119.561 4.263 RESID 44 (Q): C 177.061 177.061 173.927 3.134 RESID 44 (Q): CA 57.279 57.279 55.350 1.929 RESID 44 (Q): CB 33.662 33.662 30.436 3.226 RESID 44 (Q): H 8.270 8.270 7.890 0.380 RESID 45 (L): N 122.159 122.159 125.199 -3.040 RESID 45 (L): C 176.419 176.419 175.923 0.496 RESID 45 (L): CA 56.118 56.118 53.505 2.613 RESID 45 (L): CB 42.621 42.621 44.872 -2.251 RESID 45 (L): H 7.940 7.940 8.775 -0.835 RESID 46 (G): N 107.861 107.861 107.281 0.580 RESID 46 (G): C 171.538 171.538 171.936 -0.398 RESID 46 (G): CA 44.775 44.775 44.633 0.142 RESID 46 (G): H 8.566 8.566 8.270 0.296 RESID 47 (L): N 122.959 122.959 119.111 3.848 RESID 47 (L): C 175.422 175.422 174.966 0.456 RESID 47 (L): CA 54.331 54.331 53.553 0.778 RESID 47 (L): CB 48.343 48.343 45.372 2.971 RESID 47 (L): H 8.457 8.457 8.193 0.264 RESID 48 (T): N 112.144 112.144 112.379 -0.235 RESID 48 (T): C 172.347 172.347 172.767 -0.420 RESID 48 (T): CA 59.573 59.573 61.017 -1.444 RESID 48 (T): CB 72.843 72.843 71.875 0.968 RESID 48 (T): H 8.814 8.814 8.965 -0.151 RESID 49 (F): N 118.787 118.787 124.044 -5.257 RESID 49 (F): C 174.623 174.623 175.553 -0.930 RESID 49 (F): CA 55.737 55.737 57.902 -2.165 RESID 49 (F): CB 42.986 42.986 42.365 0.621 RESID 49 (F): H 8.455 8.455 8.588 -0.133 RESID 50 (T): N 121.279 121.279 115.607 5.672 RESID 50 (T): C 173.272 173.272 173.389 -0.117 RESID 50 (T): CA 63.315 63.315 61.781 1.534 RESID 50 (T): CB 74.327 74.327 70.004 4.323 RESID 50 (T): H 9.372 9.372 8.677 0.695 RESID 51 (Y): N 126.005 126.005 126.854 -0.849 RESID 51 (Y): C 174.837 174.837 175.608 -0.771 RESID 51 (Y): CA 56.860 56.860 56.631 0.229 RESID 51 (Y): CB 42.447 42.447 37.574 4.873 RESID 51 (Y): H 9.157 9.157 9.702 -0.545 RESID 52 (M): N 127.601 127.601 123.649 3.952 RESID 52 (M): C 174.466 174.466 174.440 0.026 RESID 52 (M): CA 53.171 53.171 56.278 -3.107 RESID 52 (M): CB 29.467 29.467 33.087 -3.620 RESID 52 (M): H 7.998 7.998 7.988 0.010 RESID 53 (F): N 123.918 123.918 127.149 -3.231 RESID 53 (F): C 173.685 173.685 174.513 -0.828 RESID 53 (F): CA 57.614 57.614 56.129 1.485 RESID 53 (F): CB 40.111 40.111 42.269 -2.158 RESID 53 (F): H 7.762 7.762 8.509 -0.747 RESID 54 (A): N 125.892 125.892 130.808 -4.916 RESID 54 (A): C 174.976 174.976 176.589 -1.613 RESID 54 (A): CA 51.443 51.443 52.955 -1.512 RESID 54 (A): CB 23.534 23.534 18.211 5.323 RESID 54 (A): H 8.396 8.396 8.313 0.083 RESID 55 (D): N 118.951 118.951 121.090 -2.139 RESID 55 (D): C 174.777 174.777 175.506 -0.729 RESID 55 (D): CA 59.139 59.139 55.591 3.548 RESID 55 (D): CB 40.948 40.948 39.024 1.924 RESID 55 (D): H 8.632 8.632 8.457 0.175 RESID 56 (K): N 106.363 106.363 113.418 -7.055 RESID 56 (K): C 174.930 174.930 174.758 0.172 RESID 56 (K): CA 55.870 55.870 56.712 -0.841 RESID 56 (K): CB 35.437 35.437 35.759 -0.322 RESID 56 (K): H 7.300 7.300 7.835 -0.535 RESID 57 (W): N 115.784 115.784 118.970 -3.186 RESID 57 (W): C 173.960 173.960 174.322 -0.362 RESID 57 (W): CA 55.957 55.957 57.319 -1.362 RESID 57 (W): CB 35.176 35.176 33.714 1.462 RESID 57 (W): H 6.612 6.612 7.736 -1.124 RESID 58 (G): N 107.657 107.657 106.578 1.079 RESID 58 (G): C 172.720 172.720 171.792 0.928 RESID 58 (G): CA 45.784 45.784 45.895 -0.111 RESID 58 (G): H 9.271 9.271 8.742 0.529 RESID 59 (V): N 118.434 118.434 124.851 -6.417 RESID 59 (V): C 172.973 172.973 173.718 -0.745 RESID 59 (V): CA 60.638 60.638 59.024 1.614 RESID 59 (V): CB 36.036 36.036 35.473 0.563 RESID 59 (V): H 9.080 9.080 8.023 1.057 RESID 60 (E): N 127.915 127.915 127.900 0.015 RESID 60 (E): C 174.464 174.464 174.591 -0.127 RESID 60 (E): CA 53.751 53.751 54.144 -0.393 RESID 60 (E): CB 36.042 36.042 33.046 2.996 RESID 60 (E): H 9.431 9.431 9.290 0.141 RESID 61 (L): N 127.764 127.764 124.392 3.372 RESID 61 (L): C 174.746 174.746 176.279 -1.533 RESID 61 (L): CA 53.991 53.991 54.092 -0.101 RESID 61 (L): CB 46.880 46.880 44.483 2.397 RESID 61 (L): H 8.730 8.730 8.389 0.341 RESID 62 (V): N 126.465 126.465 123.517 2.948 RESID 62 (V): C 174.453 174.453 174.743 -0.290 RESID 62 (V): CA 62.285 62.285 62.137 0.148 RESID 62 (V): CB 35.086 35.086 33.133 1.953 RESID 62 (V): H 9.068 9.068 7.979 1.089 RESID 63 (A): N 130.444 130.444 126.804 3.640 RESID 63 (A): C 174.030 174.030 175.273 -1.243 RESID 63 (A): CA 51.250 51.250 52.042 -0.792 RESID 63 (A): CB 23.503 23.503 22.124 1.379 RESID 63 (A): H 9.124 9.124 8.352 0.772 RESID 64 (A): N 121.285 121.285 125.140 -3.855 RESID 64 (A): C 176.843 176.843 177.849 -1.006 RESID 64 (A): CA 52.170 52.170 51.600 0.570 RESID 64 (A): CB 23.172 23.172 19.571 3.601 RESID 64 (A): H 7.995 7.995 8.328 -0.333 RESID 65 (T): N 109.734 109.734 116.133 -6.399 RESID 65 (T): C 176.739 176.739 174.107 2.632 RESID 65 (T): CA 61.660 61.660 60.307 1.353 RESID 65 (T): CB 68.341 68.341 69.173 -0.832 RESID 65 (T): H 8.108 8.108 8.227 -0.119 RESID 67 (F): N 123.676 123.676 119.353 4.323 RESID 67 (F): CA 56.849 56.849 57.984 -1.135 RESID 67 (F): H 8.382 8.382 8.527 -0.145 RESID 74 (K): C 177.704 177.704 177.639 0.065 RESID 74 (K): CA 56.028 56.028 56.572 -0.544 RESID 74 (K): CB 34.062 34.062 32.584 1.478 RESID 75 (G): N 108.841 108.841 109.027 -0.186 RESID 75 (G): C 174.405 174.405 173.853 0.552 RESID 75 (G): CA 46.712 46.712 44.779 1.933 RESID 75 (G): H 8.069 8.069 7.870 0.199 RESID 76 (L): N 120.093 120.093 120.849 -0.756 RESID 76 (L): C 176.997 176.997 177.396 -0.399 RESID 76 (L): CA 56.180 56.180 54.661 1.519 RESID 76 (L): CB 45.997 45.997 43.077 2.920 RESID 76 (L): H 7.623 7.623 8.174 -0.551 RESID 79 (G): C 175.675 175.675 172.846 2.829 RESID 79 (G): CA 47.099 47.099 45.632 1.467 RESID 80 (L): N 130.062 130.062 124.407 5.655 RESID 80 (L): C 176.062 176.062 176.206 -0.144 RESID 80 (L): CA 55.404 55.404 55.081 0.323 RESID 80 (L): CB 43.006 43.006 44.592 -1.586 RESID 80 (L): H 9.441 9.441 8.148 1.293 RESID 81 (D): N 124.816 124.816 125.665 -0.849 RESID 81 (D): C 178.992 178.992 176.094 2.898 RESID 81 (D): CA 55.769 55.769 53.770 1.999 RESID 81 (D): CB 41.947 41.947 40.922 1.025 RESID 81 (D): H 7.854 7.854 8.668 -0.814 RESID 91 (P): C 175.297 175.297 175.583 -0.286 RESID 91 (P): CA 61.833 61.833 62.905 -1.072 RESID 91 (P): CB 33.531 33.531 32.386 1.145 RESID 92 (A): N 123.521 123.521 121.623 1.898 RESID 92 (A): C 175.643 175.643 175.229 0.414 RESID 92 (A): CA 52.675 52.675 51.594 1.081 RESID 92 (A): CB 22.725 22.725 21.621 1.104 RESID 92 (A): H 8.829 8.829 7.850 0.979 RESID 93 (T): N 117.599 117.599 121.316 -3.717 RESID 93 (T): C 171.440 171.440 173.061 -1.621 RESID 93 (T): CA 62.066 62.066 61.843 0.223 RESID 93 (T): CB 72.352 72.352 70.627 1.725 RESID 93 (T): H 8.237 8.237 8.044 0.193 RESID 94 (L): N 129.530 129.530 129.651 -0.121 RESID 94 (L): C 174.995 174.995 173.766 1.229 RESID 94 (L): CA 54.194 54.194 54.410 -0.216 RESID 94 (L): CB 47.165 47.165 45.771 1.394 RESID 94 (L): H 8.732 8.732 8.407 0.325 RESID 95 (L): N 124.181 124.181 126.659 -2.478 RESID 95 (L): C 175.270 175.270 173.671 1.599 RESID 95 (L): CA 55.533 55.533 54.602 0.931 RESID 95 (L): CB 46.672 46.672 46.812 -0.140 RESID 95 (L): H 9.485 9.485 8.380 1.105 RESID 96 (L): N 123.444 123.444 125.858 -2.414 RESID 96 (L): C 174.997 174.997 175.191 -0.194 RESID 96 (L): CA 55.313 55.313 54.339 0.974 RESID 96 (L): CB 45.148 45.148 44.575 0.573 RESID 96 (L): H 8.836 8.836 8.590 0.246 RESID 97 (Q): N 121.545 121.545 124.268 -2.723 RESID 97 (Q): C 174.324 174.324 174.557 -0.233 RESID 97 (Q): CA 55.388 55.388 55.196 0.192 RESID 97 (Q): CB 37.524 37.524 31.518 6.006 RESID 97 (Q): H 9.566 9.566 9.332 0.234 RESID 98 (Y): N 122.246 122.246 121.395 0.851 RESID 98 (Y): C 173.409 173.409 174.236 -0.827 RESID 98 (Y): CA 55.655 55.655 56.470 -0.815 RESID 98 (Y): CB 43.208 43.208 42.273 0.935 RESID 98 (Y): H 9.053 9.053 9.313 -0.260 RESID 99 (Y): N 126.872 126.872 125.815 1.057 RESID 99 (Y): C 175.310 175.310 175.303 0.007 RESID 99 (Y): CA 54.756 54.756 54.133 0.623 RESID 99 (Y): CB 39.635 39.635 37.329 2.306 RESID 99 (Y): H 8.344 8.344 7.397 0.947 RESID 100 (P): C 178.304 178.304 177.098 1.206 RESID 100 (P): CA 65.410 65.410 65.375 0.035 RESID 100 (P): CB 33.107 33.107 32.139 0.968 RESID 101 (M): N 114.703 114.703 117.346 -2.643 RESID 101 (M): C 178.218 178.218 175.443 2.775 RESID 101 (M): CA 54.147 54.147 53.663 0.484 RESID 101 (M): CB 30.956 30.956 33.088 -2.132 RESID 101 (M): H 9.432 9.432 7.867 1.565 RESID 102 (G): N 117.671 117.671 108.077 9.594 RESID 102 (G): C 175.611 175.611 174.043 1.568 RESID 102 (G): CA 47.452 47.452 44.711 2.741 RESID 102 (G): H 8.671 8.671 7.411 1.260 RESID 103 (G): N 111.298 111.298 112.267 -0.969 RESID 103 (G): C 174.054 174.054 173.563 0.491 RESID 103 (G): CA 46.820 46.820 45.321 1.499 RESID 103 (G): H 9.436 9.436 8.392 1.044 RESID 104 (T): N 109.330 109.330 112.194 -2.864 RESID 104 (T): C 174.248 174.248 173.388 0.860 RESID 104 (T): CA 61.454 61.454 59.919 1.535 RESID 104 (T): CB 72.711 72.711 70.282 2.429 RESID 104 (T): H 7.321 7.321 7.373 -0.052 RESID 105 (N): C 175.032 175.032 175.070 -0.038 RESID 105 (N): CA 53.413 53.413 53.251 0.162 RESID 105 (N): CB 38.843 38.843 38.773 0.070 RESID 106 (S): N 113.116 113.116 115.819 -2.703 RESID 106 (S): C 175.961 175.961 174.215 1.746 RESID 106 (S): CA 59.289 59.289 58.050 1.239 RESID 106 (S): CB 65.208 65.208 63.773 1.435 RESID 106 (S): H 7.487 7.487 7.468 0.019 RESID 107 (A): N 132.317 132.317 128.040 4.277 RESID 107 (A): C 176.554 176.554 177.612 -1.058 RESID 107 (A): CA 54.999 54.999 53.180 1.819 RESID 107 (A): CB 19.530 19.530 18.765 0.765 RESID 107 (A): H 8.891 8.891 8.447 0.444 RESID 108 (F): N 116.265 116.265 115.722 0.543 RESID 108 (F): C 174.254 174.254 175.109 -0.855 RESID 108 (F): CA 56.664 56.664 56.215 0.449 RESID 108 (F): CB 41.235 41.235 39.554 1.681 RESID 108 (F): H 7.592 7.592 7.479 0.113 RESID 109 (Q): N 128.401 128.401 122.635 5.766 RESID 109 (Q): C 172.298 172.298 174.306 -2.008 RESID 109 (Q): CA 52.937 52.937 52.862 0.075 RESID 109 (Q): CB 29.980 29.980 30.728 -0.748 RESID 109 (Q): H 9.095 9.095 8.729 0.366 RESID 110 (P): C 175.005 175.005 175.812 -0.807 RESID 110 (P): CA 62.224 62.224 62.661 -0.437 RESID 110 (P): CB 34.129 34.129 32.492 1.637 RESID 111 (Y): N 115.731 115.731 116.420 -0.689 RESID 111 (Y): C 173.783 173.783 173.501 0.282 RESID 111 (Y): CA 57.072 57.072 56.153 0.919 RESID 111 (Y): CB 39.435 39.435 40.654 -1.219 RESID 111 (Y): H 8.510 8.510 9.052 -0.542 RESID 112 (G): N 103.737 103.737 107.414 -3.677 RESID 112 (G): C 172.014 172.014 172.655 -0.641 RESID 112 (G): CA 44.644 44.644 44.053 0.591 RESID 112 (G): H 8.149 8.149 8.901 -0.752 RESID 113 (G): N 108.372 108.372 109.702 -1.330 RESID 113 (G): C 171.486 171.486 172.011 -0.525 RESID 113 (G): CA 46.840 46.840 45.698 1.142 RESID 113 (G): H 9.028 9.028 8.953 0.075 RESID 114 (L): N 120.469 120.469 118.425 2.044 RESID 114 (L): C 175.878 175.878 175.498 0.380 RESID 114 (L): CA 54.611 54.611 54.496 0.115 RESID 114 (L): CB 48.977 48.977 46.939 2.038 RESID 114 (L): H 8.741 8.741 7.912 0.829 RESID 115 (G): N 111.145 111.145 107.143 4.002 RESID 115 (G): C 171.336 171.336 172.065 -0.729 RESID 115 (G): CA 47.855 47.855 45.148 2.707 RESID 115 (G): H 8.952 8.952 9.040 -0.088 RESID 116 (V): N 118.641 118.641 114.198 4.443 RESID 116 (V): C 172.617 172.617 173.744 -1.127 RESID 116 (V): CA 60.716 60.716 59.863 0.853 RESID 116 (V): CB 37.372 37.372 34.221 3.151 RESID 116 (V): H 8.844 8.844 8.580 0.264 RESID 117 (N): N 123.839 123.839 123.458 0.381 RESID 117 (N): C 171.105 171.105 173.732 -2.627 RESID 117 (N): CA 52.942 52.942 52.803 0.139 RESID 117 (N): CB 44.578 44.578 42.053 2.525 RESID 117 (N): H 9.647 9.647 8.900 0.747 RESID 118 (Y): N 125.160 125.160 121.343 3.817 RESID 118 (Y): C 174.349 174.349 173.303 1.046 RESID 118 (Y): CA 56.557 56.557 55.765 0.792 RESID 118 (Y): CB 42.564 42.564 40.628 1.936 RESID 118 (Y): H 8.989 8.989 7.835 1.154 RESID 119 (T): N 124.319 124.319 117.975 6.344 RESID 119 (T): C 171.231 171.231 173.810 -2.579 RESID 119 (T): CA 62.951 62.951 59.991 2.960 RESID 119 (T): CB 72.427 72.427 69.997 2.430 RESID 119 (T): H 8.806 8.806 8.438 0.368 RESID 120 (T): N 119.978 119.978 115.909 4.069 RESID 120 (T): C 171.174 171.174 173.832 -2.658 RESID 120 (T): CA 59.197 59.197 60.670 -1.473 RESID 120 (T): CB 72.088 72.088 70.426 1.662 RESID 120 (T): H 7.559 7.559 8.101 -0.542 RESID 121 (F): C 175.289 175.289 173.724 1.565 RESID 121 (F): CB 44.369 44.369 39.823 4.546 RESID 122 (F): N 117.578 117.578 121.618 -4.040 RESID 122 (F): C 172.555 172.555 175.639 -3.084 RESID 122 (F): CA 56.884 56.884 56.428 0.456 RESID 122 (F): CB 40.231 40.231 40.741 -0.510 RESID 122 (F): H 8.541 8.541 8.490 0.051 RESID 123 (D): N 116.448 116.448 121.828 -5.380 RESID 123 (D): C 175.240 175.240 175.476 -0.236 RESID 123 (D): CA 55.834 55.834 54.532 1.302 RESID 123 (D): CB 39.844 39.844 41.859 -2.015 RESID 123 (D): H 8.940 8.940 8.688 0.252 RESID 124 (E): C 177.545 177.545 175.964 1.581 RESID 124 (E): CA 59.890 59.890 57.415 2.475 RESID 124 (E): CB 29.458 29.458 30.430 -0.973 RESID 125 (D): N 126.424 126.424 120.146 6.278 RESID 125 (D): C 176.191 176.191 177.778 -1.587 RESID 125 (D): CA 54.011 54.011 54.232 -0.221 RESID 125 (D): CB 43.549 43.549 41.622 1.927 RESID 125 (D): H 9.100 9.100 8.574 0.526 RESID 126 (L): N 127.990 127.990 118.692 9.298 RESID 126 (L): C 175.808 175.808 176.249 -0.441 RESID 126 (L): CA 56.268 56.268 56.268 0.000 RESID 126 (L): CB 44.856 44.856 41.253 3.603 RESID 126 (L): H 8.570 8.570 8.215 0.355 RESID 127 (A): N 124.126 124.126 122.253 1.873 RESID 127 (A): C 179.833 179.833 176.886 2.947 RESID 127 (A): CA 52.721 52.721 52.139 0.583 RESID 127 (A): CB 20.059 20.059 19.397 0.662 RESID 127 (A): H 7.885 7.885 7.955 -0.070 RESID 129 (N): C 176.927 176.927 175.226 1.701 RESID 129 (N): CB 37.473 37.473 39.235 -1.762 RESID 130 (R): N 117.748 117.748 122.152 -4.404 RESID 130 (R): C 179.430 179.430 178.004 1.426 RESID 130 (R): CA 56.843 56.843 59.097 -2.254 RESID 130 (R): CB 30.326 30.326 30.494 -0.168 RESID 130 (R): H 7.435 7.435 8.506 -1.071 RESID 131 (K): N 122.261 122.261 119.647 2.614 RESID 131 (K): C 180.937 180.937 177.978 2.959 RESID 131 (K): CA 60.461 60.461 58.267 2.195 RESID 131 (K): CB 32.911 32.911 32.313 0.598 RESID 131 (K): H 7.945 7.945 8.362 -0.417 RESID 132 (A): N 122.083 122.083 120.646 1.437 RESID 132 (A): C 178.748 178.748 178.984 -0.236 RESID 132 (A): CA 55.369 55.369 54.041 1.328 RESID 132 (A): CB 19.129 19.129 18.621 0.508 RESID 132 (A): H 7.770 7.770 7.745 0.025 RESID 133 (Q): N 116.102 116.102 118.266 -2.164 RESID 133 (Q): C 175.525 175.525 177.396 -1.871 RESID 133 (Q): CA 57.098 57.098 55.533 1.565 RESID 133 (Q): CB 30.355 30.355 29.756 0.599 RESID 133 (Q): H 7.302 7.302 7.750 -0.448 RESID 134 (G): N 104.444 104.444 108.915 -4.471 RESID 134 (G): C 174.460 174.460 174.602 -0.142 RESID 134 (G): CA 45.882 45.882 45.964 -0.082 RESID 134 (G): H 7.596 7.596 8.007 -0.411 RESID 135 (F): N 119.775 119.775 119.461 0.314 RESID 135 (F): C 174.922 174.922 176.776 -1.854 RESID 135 (F): CA 58.894 58.894 56.533 2.361 RESID 135 (F): CB 40.291 40.291 39.855 0.436 RESID 135 (F): H 7.737 7.737 7.887 -0.150 RESID 136 (S): N 115.673 115.673 121.835 -6.162 RESID 136 (S): C 174.415 174.415 175.223 -0.808 RESID 136 (S): CA 59.679 59.679 59.821 -0.142 RESID 136 (S): CB 66.246 66.246 63.678 2.568 RESID 136 (S): H 8.862 8.862 9.100 -0.238 RESID 137 (S): N 114.341 114.341 115.505 -1.164 RESID 137 (S): C 172.164 172.164 173.523 -1.359 RESID 137 (S): CA 58.955 58.955 57.605 1.350 RESID 137 (S): CB 65.592 65.592 65.237 0.355 RESID 137 (S): H 7.912 7.912 8.210 -0.298 RESID 138 (M): N 120.555 120.555 121.211 -0.656 RESID 138 (M): C 173.189 173.189 174.825 -1.636 RESID 138 (M): CA 55.879 55.879 55.967 -0.088 RESID 138 (M): CB 36.962 36.962 34.223 2.739 RESID 138 (M): H 8.461 8.461 8.325 0.136 RESID 141 (Q): C 176.182 176.182 174.553 1.629 RESID 141 (Q): CB 31.435 31.435 29.006 2.429 RESID 142 (D): N 124.414 124.414 123.270 1.144 RESID 142 (D): C 175.702 175.702 175.485 0.217 RESID 142 (D): CA 56.307 56.307 54.017 2.290 RESID 142 (D): CB 41.738 41.738 40.638 1.100 RESID 142 (D): H 8.728 8.728 8.589 0.139 RESID 143 (S): N 114.920 114.920 116.168 -1.248 RESID 143 (S): C 172.289 172.289 173.334 -1.045 RESID 143 (S): CA 57.652 57.652 57.445 0.207 RESID 143 (S): CB 66.215 66.215 64.679 1.536 RESID 143 (S): H 8.703 8.703 8.177 0.526 RESID 144 (W): N 126.444 126.444 120.728 5.716 RESID 144 (W): C 177.307 177.307 174.589 2.718 RESID 144 (W): CA 56.875 56.875 56.294 0.581 RESID 144 (W): CB 33.364 33.364 30.721 2.643 RESID 144 (W): H 8.101 8.101 8.441 -0.340 RESID 145 (G): N 108.757 108.757 107.766 0.991 RESID 145 (G): C 171.985 171.985 171.754 0.231 RESID 145 (G): CA 46.548 46.548 44.010 2.538 RESID 145 (G): H 8.889 8.889 8.429 0.460 RESID 146 (L): N 121.579 121.579 121.296 0.283 RESID 146 (L): C 174.909 174.909 174.950 -0.041 RESID 146 (L): CA 56.175 56.175 54.951 1.224 RESID 146 (L): CB 45.163 45.163 44.215 0.948 RESID 146 (L): H 9.035 9.035 8.473 0.562 RESID 147 (A): N 121.342 121.342 127.511 -6.169 RESID 147 (A): C 175.588 175.588 176.028 -0.440 RESID 147 (A): CA 50.934 50.934 50.098 0.836 RESID 147 (A): CB 25.105 25.105 22.684 2.421 RESID 147 (A): H 8.123 8.123 9.158 -1.035 RESID 148 (G): N 106.598 106.598 109.554 -2.956 RESID 148 (G): C 171.829 171.829 171.974 -0.145 RESID 148 (G): CA 44.748 44.748 43.580 1.168 RESID 148 (G): H 9.216 9.216 8.869 0.347 RESID 149 (E): N 122.775 122.775 121.725 1.050 RESID 149 (E): C 174.078 174.078 174.351 -0.273 RESID 149 (E): CA 55.802 55.802 54.184 1.618 RESID 149 (E): CB 38.415 38.415 34.144 4.271 RESID 149 (E): H 8.493 8.493 8.463 0.030 RESID 150 (L): N 126.310 126.310 124.849 1.461 RESID 150 (L): C 174.309 174.309 174.767 -0.458 RESID 150 (L): CA 54.942 54.942 54.224 0.719 RESID 150 (L): CB 48.491 48.491 45.291 3.200 RESID 150 (L): H 8.580 8.580 8.007 0.573 RESID 151 (G): N 109.909 109.909 112.568 -2.659 RESID 151 (G): C 170.538 170.538 171.381 -0.843 RESID 151 (G): CA 46.620 46.620 46.179 0.441 RESID 151 (G): H 8.115 8.115 8.447 -0.332 RESID 152 (F): N 111.012 111.012 114.556 -3.544 RESID 152 (F): C 171.455 171.455 173.401 -1.946 RESID 152 (F): CA 58.712 58.712 56.279 2.433 RESID 152 (F): CB 42.495 42.495 42.077 0.418 RESID 152 (F): H 8.365 8.365 8.625 -0.260 RESID 153 (D): N 119.057 119.057 120.390 -1.333 RESID 153 (D): C 176.522 176.522 174.765 1.757 RESID 153 (D): CA 53.466 53.466 54.442 -0.976 RESID 153 (D): CB 45.097 45.097 43.710 1.387 RESID 153 (D): H 8.014 8.014 9.081 -1.067 RESID 154 (Y): N 123.640 123.640 124.987 -1.347 RESID 154 (Y): C 175.593 175.593 173.890 1.703 RESID 154 (Y): CA 57.888 57.888 57.344 0.544 RESID 154 (Y): CB 42.822 42.822 39.749 3.073 RESID 154 (Y): H 9.744 9.744 9.145 0.599 RESID 155 (M): N 126.409 126.409 120.483 5.926 RESID 155 (M): C 174.938 174.938 175.479 -0.541 RESID 155 (M): CA 55.410 55.410 55.268 0.142 RESID 155 (M): CB 29.170 29.170 33.997 -4.827 RESID 155 (M): H 8.659 8.659 8.136 0.523 RESID 156 (L): N 125.396 125.396 123.666 1.730 RESID 156 (L): C 177.567 177.567 177.943 -0.376 RESID 156 (L): CA 56.573 56.573 55.526 1.047 RESID 156 (L): CB 43.912 43.912 42.463 1.449 RESID 156 (L): H 9.232 9.232 8.754 0.478 RESID 157 (N): N 114.903 114.903 115.520 -0.617 RESID 157 (N): C 173.568 173.568 175.971 -2.403 RESID 157 (N): CA 53.192 53.192 54.953 -1.761 RESID 157 (N): CB 37.911 37.911 37.194 0.717 RESID 157 (N): H 8.099 8.099 8.170 -0.071 RESID 158 (E): N 114.724 114.724 117.792 -3.068 RESID 158 (E): C 176.032 176.032 177.402 -1.370 RESID 158 (E): CA 60.678 60.678 57.808 2.870 RESID 158 (E): CB 30.515 30.515 30.220 0.295 RESID 158 (E): H 8.625 8.625 8.763 -0.138 RESID 159 (H): N 111.022 111.022 115.615 -4.593 RESID 159 (H): C 173.158 173.158 174.080 -0.922 RESID 159 (H): CA 57.436 57.436 56.561 0.875 RESID 159 (H): CB 33.392 33.392 32.283 1.109 RESID 159 (H): H 8.201 8.201 8.274 -0.073 RESID 160 (A): N 122.967 122.967 120.719 2.248 RESID 160 (A): C 176.212 176.212 175.120 1.092 RESID 160 (A): CA 52.322 52.322 51.951 0.371 RESID 160 (A): CB 22.426 22.426 20.982 1.444 RESID 160 (A): H 8.389 8.389 7.658 0.731 RESID 161 (L): N 116.648 116.648 118.580 -1.932 RESID 161 (L): C 174.922 174.922 176.133 -1.211 RESID 161 (L): CA 54.885 54.885 54.050 0.835 RESID 161 (L): CB 46.495 46.495 45.308 1.187 RESID 161 (L): H 8.616 8.616 8.409 0.207 RESID 162 (F): N 121.938 121.938 120.157 1.781 RESID 162 (F): C 171.989 171.989 174.916 -2.927 RESID 162 (F): CA 57.018 57.018 56.176 0.842 RESID 162 (F): CB 44.089 44.089 43.950 0.139 RESID 162 (F): H 9.221 9.221 8.795 0.426 RESID 163 (N): N 127.932 127.932 119.146 8.786 RESID 163 (N): C 171.357 171.357 173.608 -2.251 RESID 163 (N): CA 52.949 52.949 52.724 0.225 RESID 163 (N): CB 47.040 47.040 42.343 4.697 RESID 163 (N): H 7.735 7.735 9.064 -1.329 RESID 164 (M): N 120.121 120.121 120.891 -0.770 RESID 164 (M): C 172.837 172.837 173.684 -0.847 RESID 164 (M): CA 55.914 55.914 54.921 0.993 RESID 164 (M): CB 38.643 38.643 37.094 1.549 RESID 164 (M): H 7.092 7.092 8.552 -1.460 RESID 165 (A): N 120.745 120.745 126.424 -5.679 RESID 165 (A): C 174.047 174.047 174.426 -0.379 RESID 165 (A): CA 52.414 52.414 51.344 1.070 RESID 165 (A): CB 23.143 23.143 22.522 0.621 RESID 165 (A): H 8.370 8.370 8.331 0.039 RESID 166 (V): N 118.385 118.385 118.315 0.070 RESID 166 (V): C 172.556 172.556 175.100 -2.544 RESID 166 (V): CA 60.628 60.628 62.042 -1.414 RESID 166 (V): CB 36.127 36.127 33.901 2.226 RESID 166 (V): H 8.723 8.723 8.618 0.105 RESID 167 (W): N 123.258 123.258 128.345 -5.087 RESID 167 (W): C 174.016 174.016 174.952 -0.936 RESID 167 (W): CA 57.604 57.604 56.026 1.578 RESID 167 (W): CB 33.659 33.659 32.498 1.161 RESID 167 (W): H 9.312 9.312 8.331 0.981 RESID 168 (Y): N 121.455 121.455 127.831 -6.376 RESID 168 (Y): C 175.110 175.110 174.177 0.933 RESID 168 (Y): CA 57.186 57.186 58.016 -0.830 RESID 168 (Y): CB 42.440 42.440 41.683 0.757 RESID 168 (Y): H 8.398 8.398 8.265 0.133 RESID 169 (M): N 124.800 124.800 123.791 1.009 RESID 169 (M): C 172.688 172.688 174.832 -2.144 RESID 169 (M): CA 55.640 55.640 54.736 0.904 RESID 169 (M): CB 34.143 34.143 33.816 0.327 RESID 169 (M): H 8.131 8.131 8.456 -0.325 RESID 170 (D): N 122.780 122.780 123.991 -1.211 RESID 170 (D): C 174.864 174.864 175.387 -0.523 RESID 170 (D): CA 54.883 54.883 53.358 1.525 RESID 170 (D): CB 41.678 41.678 44.083 -2.405 RESID 170 (D): H 8.191 8.191 8.103 0.088 RESID 171 (I): N 127.252 127.252 121.618 5.634 RESID 171 (I): C 174.476 174.476 175.123 -0.647 RESID 171 (I): CA 60.943 60.943 60.923 0.020 RESID 171 (I): CB 40.521 40.521 39.289 1.232 RESID 171 (I): H 7.805 7.805 8.302 -0.497 RESID 172 (D): N 129.369 129.369 128.016 1.353 RESID 172 (D): C 174.520 174.520 175.465 -0.945 RESID 172 (D): CA 53.801 53.801 53.242 0.559 RESID 172 (D): CB 43.089 43.089 40.576 2.513 RESID 172 (D): H 8.541 8.541 8.376 0.165 RESID 173 (T): N 118.920 118.920 118.298 0.622 RESID 173 (T): C 172.170 172.170 174.126 -1.956 RESID 173 (T): CA 60.936 60.936 62.043 -1.107 RESID 173 (T): CB 70.002 70.002 69.896 0.106 RESID 173 (T): H 8.814 8.814 8.311 0.503 RESID 176 (S): C 174.672 174.672 175.018 -0.346 RESID 176 (S): CA 58.834 58.834 58.632 0.202 RESID 176 (S): CB 64.984 64.984 63.783 1.201 RESID 177 (I): N 121.645 121.645 124.084 -2.439 RESID 177 (I): C 174.945 174.945 174.807 0.138 RESID 177 (I): CA 62.346 62.346 61.074 1.272 RESID 177 (I): CB 40.139 40.139 38.741 1.398 RESID 177 (I): H 7.993 7.993 7.599 0.394 RESID 178 (N): N 127.223 127.223 126.374 0.849 RESID 178 (N): C 179.120 179.120 175.227 3.893 RESID 178 (N): CA 55.663 55.663 53.204 2.459 RESID 178 (N): CB 41.919 41.919 38.981 2.938 RESID 178 (N): H 7.882 7.882 8.409 -0.527 RESID 182 (A): N 124.095 124.095 125.398 -1.303 RESID 182 (A): C 177.680 177.680 176.919 0.761 RESID 182 (A): CA 54.216 54.216 51.534 2.682 RESID 182 (A): CB 19.769 19.769 19.938 -0.169 RESID 182 (A): H 8.100 8.100 8.214 -0.114 RESID 183 (L): N 118.394 118.394 119.778 -1.384 RESID 183 (L): C 177.352 177.352 176.860 0.492 RESID 183 (L): CA 55.827 55.827 54.705 1.122 RESID 183 (L): CB 43.184 43.184 42.430 0.754 RESID 183 (L): H 7.854 7.854 8.540 -0.686 RESID 184 (G): N 107.897 107.897 108.044 -0.147 RESID 184 (G): C 174.288 174.288 173.271 1.017 RESID 184 (G): CA 46.676 46.676 44.968 1.708 RESID 184 (G): H 7.883 7.883 8.226 -0.343 RESID 185 (V): N 118.254 118.254 118.445 -0.191 RESID 185 (V): C 175.475 175.475 175.239 0.236 RESID 185 (V): CA 63.048 63.048 61.548 1.500 RESID 185 (V): CB 33.471 33.471 32.430 1.041 RESID 185 (V): H 7.676 7.676 7.672 0.004 RESID 186 (N): N 121.756 121.756 124.699 -2.943 RESID 186 (N): C 174.724 174.724 174.382 0.342 RESID 186 (N): CA 54.593 54.593 53.481 1.112 RESID 186 (N): CB 39.898 39.898 38.919 0.979 RESID 186 (N): H 8.331 8.331 8.454 -0.123 RESID 187 (K): N 120.959 120.959 118.749 2.210 RESID 187 (K): C 174.652 174.652 175.058 -0.406 RESID 187 (K): CA 57.198 57.198 57.005 0.193 RESID 187 (K): CB 34.043 34.043 30.849 3.194 RESID 187 (K): H 8.031 8.031 8.525 -0.494 RESID 189 (K): C 176.088 176.088 174.983 1.105 RESID 189 (K): CA 57.442 57.442 56.088 1.354 RESID 190 (V): N 121.122 121.122 121.063 0.059 RESID 190 (V): C 175.545 175.545 175.404 0.141 RESID 190 (V): CA 63.121 63.121 63.011 0.110 RESID 190 (V): CB 33.948 33.948 30.577 3.371 RESID 190 (V): H 8.067 8.067 8.668 -0.601 RESID 191 (D): N 124.022 124.022 125.871 -1.849 RESID 191 (D): C 175.710 175.710 176.820 -1.110 RESID 191 (D): CA 55.269 55.269 54.861 0.408 RESID 191 (D): CB 41.978 41.978 41.909 0.069 RESID 191 (D): H 8.282 8.282 8.590 -0.308 RESID 192 (V): N 118.928 118.928 119.424 -0.496 RESID 192 (V): C 175.433 175.433 175.493 -0.060 RESID 192 (V): CA 62.820 62.820 62.945 -0.125 RESID 192 (V): CB 34.105 34.105 32.493 1.612 RESID 192 (V): H 7.877 7.877 7.641 0.236 RESID 193 (D): N 124.364 124.364 121.808 2.556 RESID 193 (D): C 176.118 176.118 175.927 0.191 RESID 193 (D): CA 55.211 55.211 54.875 0.336 RESID 193 (D): CB 42.033 42.033 40.907 1.126 RESID 193 (D): H 8.335 8.335 8.231 0.104 RESID 198 (V): N 126.400 126.400 126.616 -0.216 RESID 198 (V): C 174.600 174.600 174.185 0.415 RESID 198 (V): CA 60.440 60.440 61.482 -1.042 RESID 198 (V): CB 35.100 35.100 33.016 2.084 RESID 198 (V): H 8.474 8.474 8.546 -0.072 RESID 199 (Y): N 123.900 123.900 123.702 0.198 RESID 199 (Y): C 173.600 173.600 174.273 -0.673 RESID 199 (Y): CA 55.510 55.510 55.439 0.071 RESID 199 (Y): CB 40.630 40.630 41.376 -0.746 RESID 199 (Y): H 8.748 8.748 7.966 0.782 RESID 200 (M): N 123.700 123.700 123.176 0.524 RESID 200 (M): CA 49.420 49.420 54.214 -4.794 RESID 200 (M): H 9.057 9.057 8.531 0.526 RESID 201 (I): C 174.016 174.016 174.732 -0.716 RESID 201 (I): CA 60.474 60.474 59.153 1.321 RESID 201 (I): CB 42.435 42.435 39.745 2.690 RESID 202 (G): N 113.215 113.215 112.797 0.418 RESID 202 (G): C 170.124 170.124 171.941 -1.817 RESID 202 (G): CA 47.560 47.560 43.347 4.213 RESID 202 (G): H 8.646 8.646 8.551 0.095 RESID 203 (F): N 116.782 116.782 115.702 1.080 RESID 203 (F): C 174.063 174.063 173.536 0.527 RESID 203 (F): CA 56.451 56.451 54.716 1.735 RESID 203 (F): CB 45.699 45.699 41.233 4.465 RESID 203 (F): H 8.482 8.482 7.864 0.618 RESID 204 (G): N 105.936 105.936 108.447 -2.511 RESID 204 (G): C 171.097 171.097 171.582 -0.485 RESID 204 (G): CA 47.474 47.474 44.043 3.431 RESID 204 (G): H 9.003 9.003 8.043 0.960 RESID 205 (Y): N 121.196 121.196 120.769 0.427 RESID 205 (Y): C 172.994 172.994 172.935 0.059 RESID 205 (Y): CA 57.686 57.686 56.520 1.166 RESID 205 (Y): CB 45.190 45.190 42.788 2.402 RESID 205 (Y): H 9.413 9.413 9.276 0.137 RESID 206 (K): N 126.788 126.788 123.956 2.832 RESID 206 (K): C 174.161 174.161 174.507 -0.346 RESID 206 (K): CA 55.430 55.430 55.489 -0.059 RESID 206 (K): CB 35.425 35.425 32.764 2.660 RESID 206 (K): H 8.364 8.364 7.769 0.595 RESID 207 (F): N 126.168 126.168 123.809 2.359 RESID 207 (F): C 175.094 175.094 175.271 -0.177 RESID 207 (F): CA 58.690 58.690 57.988 0.702 RESID 207 (F): CB 41.663 41.663 40.498 1.165 RESID 207 (F): H 9.308 9.308 7.910 1.398 RESID 208 (L): N 123.199 123.199 125.296 -2.097 RESID 208 (L): C 176.580 176.580 177.586 -1.006 RESID 208 (L): CA 55.471 55.471 54.930 0.541 RESID 208 (L): CB 44.713 44.713 43.089 1.624 RESID 208 (L): H 8.376 8.376 8.118 0.258 RESID 209 (E): N 121.960 121.960 121.488 0.472 RESID 209 (E): C 176.226 176.226 176.008 0.218 RESID 209 (E): CA 57.732 57.732 57.231 0.501 RESID 209 (E): CB 31.453 31.453 30.198 1.255 RESID 209 (E): H 8.500 8.500 9.019 -0.519 N HA C CA CB H RESID 3 (K): 1.901 ----- -1.042 -0.544 -1.330 -0.133 RESID 4 (A): -1.662 ----- -0.449 0.586 0.091 0.333 RESID 5 (G): 0.719 ----- -0.248 0.232 ----- 0.845 RESID 6 (D): -0.047 ----- -0.935 0.553 0.210 0.135 RESID 7 (F): -2.127 ----- -0.978 -1.697 4.308 -0.606 RESID 8 (I): 4.106 ----- -0.709 3.349 4.251 0.659 RESID 9 (I): 3.508 ----- -0.772 0.295 3.277 0.008 RESID 10 (R): -1.090 ----- -0.085 0.017 -1.683 0.155 RESID 11 (G): -0.969 ----- -0.029 1.744 ----- 1.621 RESID 12 (G): 3.485 ----- -0.667 2.188 ----- 1.330 RESID 13 (F): 0.968 ----- -1.701 0.263 0.665 0.763 RESID 18 (P): ----- ----- 0.281 1.267 1.103 ----- RESID 19 (D): 0.366 ----- -0.957 -0.459 0.992 -0.136 RESID 20 (D): 4.963 ----- 0.291 -0.165 0.743 0.082 RESID 21 (S): 4.162 ----- 1.512 2.797 0.393 0.680 RESID 22 (S): -4.062 ----- 0.625 0.766 0.437 -0.505 RESID 23 (S): 2.978 ----- 1.177 1.410 0.684 0.023 RESID 24 (D): -0.801 ----- -0.324 0.889 1.107 -0.031 RESID 25 (I): 2.557 ----- 0.451 0.901 0.762 -0.193 RESID 26 (K): 3.926 ----- 1.122 1.443 -0.172 0.481 RESID 27 (L): -1.199 ----- 1.308 0.919 0.904 -0.364 RESID 28 (D): 0.805 ----- 1.882 0.318 0.584 -0.229 RESID 29 (G): 1.987 ----- 1.331 1.632 ----- 0.084 RESID 30 (A): 0.184 ----- 0.963 0.733 1.007 -0.063 RESID 31 (K): -4.069 ----- -0.516 0.812 0.599 -0.581 RESID 32 (Q): 2.546 ----- 0.320 0.941 0.576 -0.071 RESID 33 (R): 0.682 ----- 1.314 0.458 2.000 0.083 RESID 36 (K): ----- ----- 1.216 1.434 -0.105 ----- RESID 37 (A): 3.229 ----- 0.469 1.857 0.427 0.148 RESID 38 (T): -1.990 ----- -0.475 0.775 2.781 -0.248 RESID 39 (V): -2.568 ----- -0.295 0.178 1.893 -0.449 RESID 40 (D): 4.139 ----- 0.706 1.237 1.401 0.438 RESID 41 (S): -1.130 ----- 0.182 0.494 1.184 -0.093 RESID 42 (D): 4.123 ----- 1.168 1.454 1.817 0.318 RESID 43 (T): ----- ----- 1.166 -0.565 1.776 ----- RESID 44 (Q): 4.263 ----- 3.134 1.929 3.226 0.380 RESID 45 (L): -3.040 ----- 0.496 2.613 -2.251 -0.835 RESID 46 (G): 0.580 ----- -0.398 0.142 ----- 0.296 RESID 47 (L): 3.848 ----- 0.456 0.778 2.971 0.264 RESID 48 (T): -0.235 ----- -0.420 -1.444 0.968 -0.151 RESID 49 (F): -5.257 ----- -0.930 -2.165 0.621 -0.133 RESID 50 (T): 5.672 ----- -0.117 1.534 4.323 0.695 RESID 51 (Y): -0.849 ----- -0.771 0.229 4.873 -0.545 RESID 52 (M): 3.952 ----- 0.026 -3.107 -3.620 0.010 RESID 53 (F): -3.231 ----- -0.828 1.485 -2.158 -0.747 RESID 54 (A): -4.916 ----- -1.613 -1.512 5.323 0.083 RESID 55 (D): -2.139 ----- -0.729 3.548 1.924 0.175 RESID 56 (K): -7.055 ----- 0.172 -0.841 -0.322 -0.535 RESID 57 (W): -3.186 ----- -0.362 -1.362 1.462 -1.124 RESID 58 (G): 1.079 ----- 0.928 -0.111 ----- 0.529 RESID 59 (V): -6.417 ----- -0.745 1.614 0.563 1.057 RESID 60 (E): 0.015 ----- -0.127 -0.393 2.996 0.141 RESID 61 (L): 3.372 ----- -1.533 -0.101 2.397 0.341 RESID 62 (V): 2.948 ----- -0.290 0.148 1.953 1.089 RESID 63 (A): 3.640 ----- -1.243 -0.792 1.379 0.772 RESID 64 (A): -3.855 ----- -1.006 0.570 3.601 -0.333 RESID 65 (T): -6.399 ----- 2.632 1.353 -0.832 -0.119 RESID 67 (F): 4.323 ----- ----- -1.135 ----- -0.145 RESID 74 (K): ----- ----- 0.065 -0.544 1.478 ----- RESID 75 (G): -0.186 ----- 0.552 1.933 ----- 0.199 RESID 76 (L): -0.756 ----- -0.399 1.519 2.920 -0.551 RESID 79 (G): ----- ----- 2.829 1.467 ----- ----- RESID 80 (L): 5.655 ----- -0.144 0.323 -1.586 1.293 RESID 81 (D): -0.849 ----- 2.898 1.999 1.025 -0.814 RESID 91 (P): ----- ----- -0.286 -1.072 1.145 ----- RESID 92 (A): 1.898 ----- 0.414 1.081 1.104 0.979 RESID 93 (T): -3.717 ----- -1.621 0.223 1.725 0.193 RESID 94 (L): -0.121 ----- 1.229 -0.216 1.394 0.325 RESID 95 (L): -2.478 ----- 1.599 0.931 -0.140 1.105 RESID 96 (L): -2.414 ----- -0.194 0.974 0.573 0.246 RESID 97 (Q): -2.723 ----- -0.233 0.192 6.006 0.234 RESID 98 (Y): 0.851 ----- -0.827 -0.815 0.935 -0.260 RESID 99 (Y): 1.057 ----- 0.007 0.623 2.306 0.947 RESID 100 (P): ----- ----- 1.206 0.035 0.968 ----- RESID 101 (M): -2.643 ----- 2.775 0.484 -2.132 1.565 RESID 102 (G): 9.594 ----- 1.568 2.741 ----- 1.260 RESID 103 (G): -0.969 ----- 0.491 1.499 ----- 1.044 RESID 104 (T): -2.864 ----- 0.860 1.535 2.429 -0.052 RESID 105 (N): ----- ----- -0.038 0.162 0.070 ----- RESID 106 (S): -2.703 ----- 1.746 1.239 1.435 0.019 RESID 107 (A): 4.277 ----- -1.058 1.819 0.765 0.444 RESID 108 (F): 0.543 ----- -0.855 0.449 1.681 0.113 RESID 109 (Q): 5.766 ----- -2.008 0.075 -0.748 0.366 RESID 110 (P): ----- ----- -0.807 -0.437 1.637 ----- RESID 111 (Y): -0.689 ----- 0.282 0.919 -1.219 -0.542 RESID 112 (G): -3.677 ----- -0.641 0.591 ----- -0.752 RESID 113 (G): -1.330 ----- -0.525 1.142 ----- 0.075 RESID 114 (L): 2.044 ----- 0.380 0.115 2.038 0.829 RESID 115 (G): 4.002 ----- -0.729 2.707 ----- -0.088 RESID 116 (V): 4.443 ----- -1.127 0.853 3.151 0.264 RESID 117 (N): 0.381 ----- -2.627 0.139 2.525 0.747 RESID 118 (Y): 3.817 ----- 1.046 0.792 1.936 1.154 RESID 119 (T): 6.344 ----- -2.579 2.960 2.430 0.368 RESID 120 (T): 4.069 ----- -2.658 -1.473 1.662 -0.542 RESID 121 (F): ----- ----- 1.565 ----- 4.546 ----- RESID 122 (F): -4.040 ----- -3.084 0.456 -0.510 0.051 RESID 123 (D): -5.380 ----- -0.236 1.302 -2.015 0.252 RESID 124 (E): ----- ----- 1.581 2.475 -0.973 ----- RESID 125 (D): 6.278 ----- -1.587 -0.221 1.927 0.526 RESID 126 (L): 9.298 ----- -0.441 0.000 3.603 0.355 RESID 127 (A): 1.873 ----- 2.947 0.583 0.662 -0.070 RESID 129 (N): ----- ----- 1.701 ----- -1.762 ----- RESID 130 (R): -4.404 ----- 1.426 -2.254 -0.168 -1.071 RESID 131 (K): 2.614 ----- 2.959 2.195 0.598 -0.417 RESID 132 (A): 1.437 ----- -0.236 1.328 0.508 0.025 RESID 133 (Q): -2.164 ----- -1.871 1.565 0.599 -0.448 RESID 134 (G): -4.471 ----- -0.142 -0.082 ----- -0.411 RESID 135 (F): 0.314 ----- -1.854 2.361 0.436 -0.150 RESID 136 (S): -6.162 ----- -0.808 -0.142 2.568 -0.238 RESID 137 (S): -1.164 ----- -1.359 1.350 0.355 -0.298 RESID 138 (M): -0.656 ----- -1.636 -0.088 2.739 0.136 RESID 141 (Q): ----- ----- 1.629 ----- 2.429 ----- RESID 142 (D): 1.144 ----- 0.217 2.290 1.100 0.139 RESID 143 (S): -1.248 ----- -1.045 0.207 1.536 0.526 RESID 144 (W): 5.716 ----- 2.718 0.581 2.643 -0.340 RESID 145 (G): 0.991 ----- 0.231 2.538 ----- 0.460 RESID 146 (L): 0.283 ----- -0.041 1.224 0.948 0.562 RESID 147 (A): -6.169 ----- -0.440 0.836 2.421 -1.035 RESID 148 (G): -2.956 ----- -0.145 1.168 ----- 0.347 RESID 149 (E): 1.050 ----- -0.273 1.618 4.271 0.030 RESID 150 (L): 1.461 ----- -0.458 0.719 3.200 0.573 RESID 151 (G): -2.659 ----- -0.843 0.441 ----- -0.332 RESID 152 (F): -3.544 ----- -1.946 2.433 0.418 -0.260 RESID 153 (D): -1.333 ----- 1.757 -0.976 1.387 -1.067 RESID 154 (Y): -1.347 ----- 1.703 0.544 3.073 0.599 RESID 155 (M): 5.926 ----- -0.541 0.142 -4.827 0.523 RESID 156 (L): 1.730 ----- -0.376 1.047 1.449 0.478 RESID 157 (N): -0.617 ----- -2.403 -1.761 0.717 -0.071 RESID 158 (E): -3.068 ----- -1.370 2.870 0.295 -0.138 RESID 159 (H): -4.593 ----- -0.922 0.875 1.109 -0.073 RESID 160 (A): 2.248 ----- 1.092 0.371 1.444 0.731 RESID 161 (L): -1.932 ----- -1.211 0.835 1.187 0.207 RESID 162 (F): 1.781 ----- -2.927 0.842 0.139 0.426 RESID 163 (N): 8.786 ----- -2.251 0.225 4.697 -1.329 RESID 164 (M): -0.770 ----- -0.847 0.993 1.549 -1.460 RESID 165 (A): -5.679 ----- -0.379 1.070 0.621 0.039 RESID 166 (V): 0.070 ----- -2.544 -1.414 2.226 0.105 RESID 167 (W): -5.087 ----- -0.936 1.578 1.161 0.981 RESID 168 (Y): -6.376 ----- 0.933 -0.830 0.757 0.133 RESID 169 (M): 1.009 ----- -2.144 0.904 0.327 -0.325 RESID 170 (D): -1.211 ----- -0.523 1.525 -2.405 0.088 RESID 171 (I): 5.634 ----- -0.647 0.020 1.232 -0.497 RESID 172 (D): 1.353 ----- -0.945 0.559 2.513 0.165 RESID 173 (T): 0.622 ----- -1.956 -1.107 0.106 0.503 RESID 176 (S): ----- ----- -0.346 0.202 1.201 ----- RESID 177 (I): -2.439 ----- 0.138 1.272 1.398 0.394 RESID 178 (N): 0.849 ----- 3.893 2.459 2.938 -0.527 RESID 182 (A): -1.303 ----- 0.761 2.682 -0.169 -0.114 RESID 183 (L): -1.384 ----- 0.492 1.122 0.754 -0.686 RESID 184 (G): -0.147 ----- 1.017 1.708 ----- -0.343 RESID 185 (V): -0.191 ----- 0.236 1.500 1.041 0.004 RESID 186 (N): -2.943 ----- 0.342 1.112 0.979 -0.123 RESID 187 (K): 2.210 ----- -0.406 0.193 3.194 -0.494 RESID 189 (K): ----- ----- 1.105 1.354 ----- ----- RESID 190 (V): 0.059 ----- 0.141 0.110 3.371 -0.601 RESID 191 (D): -1.849 ----- -1.110 0.408 0.069 -0.308 RESID 192 (V): -0.496 ----- -0.060 -0.125 1.612 0.236 RESID 193 (D): 2.556 ----- 0.191 0.336 1.126 0.104 RESID 198 (V): -0.216 ----- 0.415 -1.042 2.084 -0.072 RESID 199 (Y): 0.198 ----- -0.673 0.071 -0.746 0.782 RESID 200 (M): 0.524 ----- ----- -4.794 ----- 0.526 RESID 201 (I): ----- ----- -0.716 1.321 2.690 ----- RESID 202 (G): 0.418 ----- -1.817 4.213 ----- 0.095 RESID 203 (F): 1.080 ----- 0.527 1.735 4.465 0.618 RESID 204 (G): -2.511 ----- -0.485 3.431 ----- 0.960 RESID 205 (Y): 0.427 ----- 0.059 1.166 2.402 0.137 RESID 206 (K): 2.832 ----- -0.346 -0.059 2.660 0.595 RESID 207 (F): 2.359 ----- -0.177 0.702 1.165 1.398 RESID 208 (L): -2.097 ----- -1.006 0.541 1.624 0.258 RESID 209 (E): 0.472 ----- 0.218 0.501 1.255 -0.519 DATA CS_STAT_INFO N RMS: 3.321 ppm Count: 154 Average Difference: -0.171 +/- 3.327 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.278 ppm Count: 169 Average Difference: 0.064 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 168 Average Difference: -0.669 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 2.101 ppm Count: 148 Average Difference: -1.243 +/- 1.700 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 154 Average Difference: -0.111 +/- 0.571 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.287 1.106 RESID 2 (H): CA 53.804 53.804 56.805 -3.001 RESID 2 (H): CB 30.780 30.780 32.191 -1.411 RESID 3 (K): N 121.908 121.908 117.767 4.141 RESID 3 (K): C 173.475 173.475 174.540 -1.065 RESID 3 (K): CA 55.027 55.027 55.786 -0.759 RESID 3 (K): CB 35.200 35.200 35.636 -0.436 RESID 3 (K): H 8.608 8.608 8.127 0.481 RESID 4 (A): N 120.771 120.771 123.010 -2.239 RESID 4 (A): C 178.118 178.118 177.932 0.186 RESID 4 (A): CA 53.439 53.439 52.293 1.146 RESID 4 (A): CB 18.049 18.049 18.805 -0.756 RESID 4 (A): H 8.581 8.581 8.400 0.181 RESID 5 (G): N 112.807 112.807 111.700 1.107 RESID 5 (G): C 173.788 173.788 174.659 -0.871 RESID 5 (G): CA 44.820 44.820 44.539 0.281 RESID 5 (G): H 9.170 9.170 8.642 0.528 RESID 6 (D): N 121.504 121.504 121.666 -0.162 RESID 6 (D): C 174.307 174.307 174.996 -0.689 RESID 6 (D): CA 55.818 55.818 55.684 0.133 RESID 6 (D): CB 41.575 41.575 41.847 -0.272 RESID 6 (D): H 7.619 7.619 7.690 -0.071 RESID 7 (F): N 121.212 121.212 116.625 4.587 RESID 7 (F): C 174.030 174.030 173.162 0.868 RESID 7 (F): CA 56.601 56.601 55.087 1.514 RESID 7 (F): CB 43.076 43.076 40.797 2.280 RESID 7 (F): H 8.285 8.285 8.362 -0.077 RESID 8 (I): N 128.185 128.185 121.513 6.672 RESID 8 (I): C 173.961 173.961 174.168 -0.207 RESID 8 (I): CA 61.723 61.723 60.058 1.665 RESID 8 (I): CB 43.669 43.669 42.111 1.558 RESID 8 (I): H 9.245 9.245 8.888 0.357 RESID 9 (I): N 125.624 125.624 125.500 0.124 RESID 9 (I): C 173.731 173.731 174.584 -0.853 RESID 9 (I): CA 60.290 60.290 60.322 -0.032 RESID 9 (I): CB 42.091 42.091 39.124 2.967 RESID 9 (I): H 8.628 8.628 8.542 0.086 RESID 10 (R): N 125.025 125.025 124.546 0.479 RESID 10 (R): C 175.074 175.074 174.496 0.578 RESID 10 (R): CA 54.494 54.494 54.668 -0.174 RESID 10 (R): CB 32.772 32.772 34.897 -2.125 RESID 10 (R): H 9.225 9.225 9.057 0.168 RESID 11 (G): N 106.141 106.141 109.500 -3.359 RESID 11 (G): C 171.959 171.959 172.306 -0.347 RESID 11 (G): CA 45.207 45.207 46.016 -0.808 RESID 11 (G): H 8.885 8.885 8.163 0.722 RESID 12 (G): N 107.818 107.818 107.924 -0.106 RESID 12 (G): C 171.465 171.465 171.611 -0.146 RESID 12 (G): CA 47.313 47.313 44.434 2.878 RESID 12 (G): H 8.433 8.433 7.745 0.688 RESID 13 (F): N 120.233 120.233 119.787 0.446 RESID 13 (F): C 174.056 174.056 175.640 -1.584 RESID 13 (F): CA 57.151 57.151 58.343 -1.192 RESID 13 (F): CB 41.625 41.625 39.685 1.940 RESID 13 (F): H 8.606 8.606 8.359 0.247 RESID 18 (P): C 176.552 176.552 176.207 0.345 RESID 18 (P): CA 64.091 64.091 63.324 0.767 RESID 18 (P): CB 33.649 33.649 32.300 1.349 RESID 19 (D): N 121.094 121.094 120.810 0.284 RESID 19 (D): C 176.047 176.047 175.775 0.272 RESID 19 (D): CA 55.274 55.274 54.049 1.225 RESID 19 (D): CB 42.043 42.043 41.151 0.891 RESID 19 (D): H 8.372 8.372 8.721 -0.349 RESID 20 (D): N 123.179 123.179 118.135 5.044 RESID 20 (D): C 176.790 176.790 176.895 -0.105 RESID 20 (D): CA 55.095 55.095 55.078 0.017 RESID 20 (D): CB 41.834 41.834 40.913 0.921 RESID 20 (D): H 8.357 8.357 7.954 0.403 RESID 21 (S): N 117.319 117.319 115.012 2.307 RESID 21 (S): C 175.218 175.218 174.422 0.796 RESID 21 (S): CA 60.134 60.134 57.781 2.353 RESID 21 (S): CB 64.701 64.701 63.940 0.761 RESID 21 (S): H 8.398 8.398 8.201 0.197 RESID 22 (S): N 117.994 117.994 120.655 -2.661 RESID 22 (S): C 174.877 174.877 174.439 0.438 RESID 22 (S): CA 59.839 59.839 58.291 1.548 RESID 22 (S): CB 64.669 64.669 64.043 0.626 RESID 22 (S): H 8.314 8.314 8.644 -0.330 RESID 23 (S): N 117.809 117.809 119.560 -1.751 RESID 23 (S): C 174.298 174.298 173.704 0.594 RESID 23 (S): CA 59.629 59.629 58.434 1.195 RESID 23 (S): CB 64.802 64.802 63.191 1.611 RESID 23 (S): H 8.143 8.143 8.080 0.063 RESID 24 (D): N 122.829 122.829 124.652 -1.823 RESID 24 (D): C 176.250 176.250 174.673 1.577 RESID 24 (D): CA 55.493 55.493 53.687 1.806 RESID 24 (D): CB 41.841 41.841 44.051 -2.210 RESID 24 (D): H 8.234 8.234 8.117 0.117 RESID 25 (I): N 120.717 120.717 123.659 -2.942 RESID 25 (I): C 176.204 176.204 174.989 1.215 RESID 25 (I): CA 62.556 62.556 61.180 1.376 RESID 25 (I): CB 39.668 39.668 37.921 1.747 RESID 25 (I): H 7.884 7.884 8.451 -0.567 RESID 26 (K): N 124.527 124.527 121.260 3.267 RESID 26 (K): C 176.616 176.616 175.435 1.181 RESID 26 (K): CA 57.192 57.192 56.964 0.228 RESID 26 (K): CB 33.809 33.809 33.276 0.533 RESID 26 (K): H 8.164 8.164 7.991 0.173 RESID 27 (L): N 123.292 123.292 123.003 0.289 RESID 27 (L): C 177.077 177.077 176.159 0.918 RESID 27 (L): CA 56.173 56.173 54.646 1.527 RESID 27 (L): CB 43.317 43.317 42.148 1.169 RESID 27 (L): H 8.100 8.100 8.112 -0.012 RESID 28 (D): N 121.059 121.059 123.310 -2.251 RESID 28 (D): C 176.929 176.929 177.268 -0.339 RESID 28 (D): CA 55.348 55.348 54.104 1.244 RESID 28 (D): CB 42.075 42.075 42.991 -0.916 RESID 28 (D): H 8.209 8.209 8.809 -0.600 RESID 29 (G): N 110.032 110.032 109.126 0.906 RESID 29 (G): C 174.364 174.364 173.237 1.127 RESID 29 (G): CA 46.878 46.878 44.462 2.416 RESID 29 (G): H 8.274 8.274 8.092 0.182 RESID 30 (A): N 124.102 124.102 122.312 1.790 RESID 30 (A): C 178.005 178.005 176.494 1.511 RESID 30 (A): CA 53.824 53.824 52.558 1.266 RESID 30 (A): CB 20.127 20.127 19.649 0.478 RESID 30 (A): H 8.085 8.085 8.331 -0.246 RESID 31 (K): N 119.810 119.810 120.679 -0.869 RESID 31 (K): C 176.650 176.650 176.586 0.064 RESID 31 (K): CA 57.472 57.472 56.461 1.011 RESID 31 (K): CB 33.948 33.948 33.033 0.915 RESID 31 (K): H 8.075 8.075 8.340 -0.265 RESID 32 (Q): N 121.045 121.045 121.162 -0.117 RESID 32 (Q): C 175.862 175.862 176.219 -0.357 RESID 32 (Q): CA 56.939 56.939 55.333 1.606 RESID 32 (Q): CB 30.194 30.194 29.710 0.484 RESID 32 (Q): H 8.182 8.182 8.105 0.077 RESID 33 (R): N 122.683 122.683 121.380 1.303 RESID 33 (R): C 176.492 176.492 176.595 -0.103 RESID 33 (R): CA 57.082 57.082 56.359 0.723 RESID 33 (R): CB 31.952 31.952 30.754 1.198 RESID 33 (R): H 8.288 8.288 8.701 -0.413 RESID 36 (K): C 176.028 176.028 175.379 0.649 RESID 36 (K): CA 57.223 57.223 56.979 0.244 RESID 36 (K): CB 34.262 34.262 32.498 1.764 RESID 37 (A): N 125.793 125.793 128.967 -3.174 RESID 37 (A): C 177.567 177.567 177.630 -0.063 RESID 37 (A): CA 53.568 53.568 51.694 1.874 RESID 37 (A): CB 20.408 20.408 19.245 1.163 RESID 37 (A): H 8.329 8.329 8.506 -0.177 RESID 38 (T): N 113.398 113.398 114.824 -1.426 RESID 38 (T): C 174.556 174.556 174.548 0.008 RESID 38 (T): CA 62.551 62.551 62.709 -0.158 RESID 38 (T): CB 71.054 71.054 69.072 1.982 RESID 38 (T): H 8.007 8.007 8.574 -0.567 RESID 39 (V): N 120.865 120.865 113.808 7.057 RESID 39 (V): C 175.523 175.523 174.449 1.074 RESID 39 (V): CA 63.100 63.100 61.679 1.421 RESID 39 (V): CB 34.044 34.044 32.565 1.480 RESID 39 (V): H 8.043 8.043 7.350 0.693 RESID 40 (D): N 124.053 124.053 120.651 3.402 RESID 40 (D): C 176.132 176.132 175.870 0.262 RESID 40 (D): CA 55.281 55.281 53.908 1.373 RESID 40 (D): CB 42.219 42.219 41.081 1.137 RESID 40 (D): H 8.333 8.333 8.450 -0.117 RESID 41 (S): N 115.655 115.655 115.909 -0.254 RESID 41 (S): C 174.147 174.147 174.112 0.035 RESID 41 (S): CA 59.367 59.367 58.355 1.012 RESID 41 (S): CB 65.027 65.027 63.641 1.386 RESID 41 (S): H 8.142 8.142 7.706 0.436 RESID 42 (D): N 123.005 123.005 126.079 -3.074 RESID 42 (D): C 176.578 176.578 175.310 1.268 RESID 42 (D): CA 55.439 55.439 55.049 0.390 RESID 42 (D): CB 42.404 42.404 41.164 1.240 RESID 42 (D): H 8.433 8.433 8.960 -0.527 RESID 43 (T): C 176.244 176.244 174.512 1.732 RESID 43 (T): CA 62.772 62.772 61.859 0.913 RESID 43 (T): CB 71.018 71.018 68.899 2.119 RESID 44 (Q): N 123.824 123.824 121.618 2.206 RESID 44 (Q): C 177.061 177.061 174.557 2.504 RESID 44 (Q): CA 57.279 57.279 55.776 1.503 RESID 44 (Q): CB 33.662 33.662 29.652 4.010 RESID 44 (Q): H 8.270 8.270 7.508 0.762 RESID 45 (L): N 122.159 122.159 125.659 -3.500 RESID 45 (L): C 176.419 176.419 176.277 0.142 RESID 45 (L): CA 56.118 56.118 54.201 1.917 RESID 45 (L): CB 42.621 42.621 43.266 -0.645 RESID 45 (L): H 7.940 7.940 8.606 -0.666 RESID 46 (G): N 107.861 107.861 110.240 -2.379 RESID 46 (G): C 171.538 171.538 171.912 -0.374 RESID 46 (G): CA 44.775 44.775 43.899 0.876 RESID 46 (G): H 8.566 8.566 8.092 0.474 RESID 47 (L): N 122.959 122.959 124.287 -1.328 RESID 47 (L): C 175.422 175.422 174.958 0.464 RESID 47 (L): CA 54.331 54.331 54.309 0.022 RESID 47 (L): CB 48.343 48.343 46.867 1.476 RESID 47 (L): H 8.457 8.457 7.819 0.638 RESID 48 (T): N 112.144 112.144 117.131 -4.987 RESID 48 (T): C 172.347 172.347 172.792 -0.445 RESID 48 (T): CA 59.573 59.573 60.806 -1.233 RESID 48 (T): CB 72.843 72.843 71.103 1.740 RESID 48 (T): H 8.814 8.814 9.261 -0.447 RESID 49 (F): N 118.787 118.787 124.168 -5.381 RESID 49 (F): C 174.623 174.623 175.299 -0.676 RESID 49 (F): CA 55.737 55.737 55.898 -0.161 RESID 49 (F): CB 42.986 42.986 43.209 -0.223 RESID 49 (F): H 8.455 8.455 8.454 0.001 RESID 50 (T): N 121.279 121.279 118.658 2.621 RESID 50 (T): C 173.272 173.272 173.535 -0.263 RESID 50 (T): CA 63.315 63.315 60.811 2.504 RESID 50 (T): CB 74.327 74.327 70.917 3.410 RESID 50 (T): H 9.372 9.372 9.398 -0.026 RESID 51 (Y): N 126.005 126.005 126.492 -0.487 RESID 51 (Y): C 174.837 174.837 175.926 -1.089 RESID 51 (Y): CA 56.860 56.860 56.343 0.517 RESID 51 (Y): CB 42.447 42.447 39.074 3.373 RESID 51 (Y): H 9.157 9.157 8.778 0.379 RESID 52 (M): N 127.601 127.601 125.083 2.518 RESID 52 (M): C 174.466 174.466 175.115 -0.649 RESID 52 (M): CA 53.171 53.171 56.828 -3.657 RESID 52 (M): CB 29.467 29.467 32.878 -3.411 RESID 52 (M): H 7.998 7.998 9.000 -1.002 RESID 53 (F): N 123.918 123.918 125.977 -2.059 RESID 53 (F): C 173.685 173.685 175.543 -1.858 RESID 53 (F): CA 57.614 57.614 56.747 0.867 RESID 53 (F): CB 40.111 40.111 42.534 -2.423 RESID 53 (F): H 7.762 7.762 8.169 -0.407 RESID 54 (A): N 125.892 125.892 123.255 2.637 RESID 54 (A): C 174.976 174.976 178.330 -3.354 RESID 54 (A): CA 51.443 51.443 54.052 -2.609 RESID 54 (A): CB 23.534 23.534 19.499 4.035 RESID 54 (A): H 8.396 8.396 8.761 -0.365 RESID 55 (D): N 118.951 118.951 120.176 -1.225 RESID 55 (D): C 174.777 174.777 175.803 -1.026 RESID 55 (D): CA 59.139 59.139 56.952 2.187 RESID 55 (D): CB 40.948 40.948 40.270 0.678 RESID 55 (D): H 8.632 8.632 8.872 -0.240 RESID 56 (K): N 106.363 106.363 112.992 -6.629 RESID 56 (K): C 174.930 174.930 175.166 -0.236 RESID 56 (K): CA 55.870 55.870 56.219 -0.349 RESID 56 (K): CB 35.437 35.437 31.299 4.138 RESID 56 (K): H 7.300 7.300 8.322 -1.022 RESID 57 (W): N 115.784 115.784 122.799 -7.015 RESID 57 (W): C 173.960 173.960 177.408 -3.448 RESID 57 (W): CA 55.957 55.957 57.711 -1.754 RESID 57 (W): CB 35.176 35.176 31.523 3.653 RESID 57 (W): H 6.612 6.612 7.896 -1.284 RESID 58 (G): N 107.657 107.657 105.206 2.451 RESID 58 (G): C 172.720 172.720 171.949 0.771 RESID 58 (G): CA 45.784 45.784 45.676 0.108 RESID 58 (G): H 9.271 9.271 8.435 0.836 RESID 59 (V): N 118.434 118.434 119.256 -0.822 RESID 59 (V): C 172.973 172.973 175.041 -2.068 RESID 59 (V): CA 60.638 60.638 59.940 0.698 RESID 59 (V): CB 36.036 36.036 32.650 3.386 RESID 59 (V): H 9.080 9.080 8.174 0.906 RESID 60 (E): N 127.915 127.915 129.264 -1.349 RESID 60 (E): C 174.464 174.464 175.141 -0.677 RESID 60 (E): CA 53.751 53.751 54.761 -1.010 RESID 60 (E): CB 36.042 36.042 32.137 3.905 RESID 60 (E): H 9.431 9.431 8.915 0.516 RESID 61 (L): N 127.764 127.764 127.611 0.153 RESID 61 (L): C 174.746 174.746 175.869 -1.123 RESID 61 (L): CA 53.991 53.991 52.864 1.127 RESID 61 (L): CB 46.880 46.880 43.007 3.873 RESID 61 (L): H 8.730 8.730 8.738 -0.008 RESID 62 (V): N 126.465 126.465 123.291 3.174 RESID 62 (V): C 174.453 174.453 174.714 -0.261 RESID 62 (V): CA 62.285 62.285 62.223 0.062 RESID 62 (V): CB 35.086 35.086 32.770 2.316 RESID 62 (V): H 9.068 9.068 8.284 0.784 RESID 63 (A): N 130.444 130.444 128.408 2.036 RESID 63 (A): C 174.030 174.030 175.435 -1.405 RESID 63 (A): CA 51.250 51.250 51.839 -0.589 RESID 63 (A): CB 23.503 23.503 21.697 1.806 RESID 63 (A): H 9.124 9.124 8.490 0.634 RESID 64 (A): N 121.285 121.285 127.533 -6.248 RESID 64 (A): C 176.843 176.843 177.391 -0.548 RESID 64 (A): CA 52.170 52.170 51.663 0.507 RESID 64 (A): CB 23.172 23.172 19.583 3.589 RESID 64 (A): H 7.995 7.995 8.440 -0.445 RESID 65 (T): N 109.734 109.734 116.850 -7.116 RESID 65 (T): C 176.739 176.739 173.445 3.294 RESID 65 (T): CA 61.660 61.660 58.917 2.743 RESID 65 (T): CB 68.341 68.341 69.397 -1.056 RESID 65 (T): H 8.108 8.108 7.726 0.382 RESID 67 (F): N 123.676 123.676 118.198 5.478 RESID 67 (F): CA 56.849 56.849 60.585 -3.736 RESID 67 (F): H 8.382 8.382 8.513 -0.131 RESID 74 (K): C 177.704 177.704 176.639 1.065 RESID 74 (K): CA 56.028 56.028 56.786 -0.758 RESID 74 (K): CB 34.062 34.062 34.165 -0.103 RESID 75 (G): N 108.841 108.841 108.718 0.123 RESID 75 (G): C 174.405 174.405 173.046 1.359 RESID 75 (G): CA 46.712 46.712 45.396 1.316 RESID 75 (G): H 8.069 8.069 7.936 0.133 RESID 76 (L): N 120.093 120.093 122.447 -2.354 RESID 76 (L): C 176.997 176.997 176.806 0.191 RESID 76 (L): CA 56.180 56.180 54.772 1.408 RESID 76 (L): CB 45.997 45.997 41.440 4.557 RESID 76 (L): H 7.623 7.623 8.387 -0.764 RESID 79 (G): C 175.675 175.675 173.951 1.724 RESID 79 (G): CA 47.099 47.099 45.177 1.922 RESID 80 (L): N 130.062 130.062 119.777 10.285 RESID 80 (L): C 176.062 176.062 177.182 -1.120 RESID 80 (L): CA 55.404 55.404 55.628 -0.224 RESID 80 (L): CB 43.006 43.006 43.113 -0.107 RESID 80 (L): H 9.441 9.441 7.568 1.873 RESID 81 (D): N 124.816 124.816 119.390 5.426 RESID 81 (D): C 178.992 178.992 176.542 2.450 RESID 81 (D): CA 55.769 55.769 55.239 0.530 RESID 81 (D): CB 41.947 41.947 41.531 0.416 RESID 81 (D): H 7.854 7.854 8.087 -0.233 RESID 91 (P): C 175.297 175.297 175.097 0.200 RESID 91 (P): CA 61.833 61.833 62.584 -0.751 RESID 91 (P): CB 33.531 33.531 31.658 1.873 RESID 92 (A): N 123.521 123.521 127.234 -3.713 RESID 92 (A): C 175.643 175.643 175.348 0.295 RESID 92 (A): CA 52.675 52.675 50.859 1.815 RESID 92 (A): CB 22.725 22.725 21.971 0.754 RESID 92 (A): H 8.829 8.829 8.013 0.816 RESID 93 (T): N 117.599 117.599 120.402 -2.803 RESID 93 (T): C 171.440 171.440 173.641 -2.201 RESID 93 (T): CA 62.066 62.066 61.334 0.732 RESID 93 (T): CB 72.352 72.352 71.444 0.908 RESID 93 (T): H 8.237 8.237 7.862 0.375 RESID 94 (L): N 129.530 129.530 123.989 5.541 RESID 94 (L): C 174.995 174.995 174.307 0.688 RESID 94 (L): CA 54.194 54.194 53.999 0.195 RESID 94 (L): CB 47.165 47.165 43.738 3.427 RESID 94 (L): H 8.732 8.732 8.247 0.485 RESID 95 (L): N 124.181 124.181 122.433 1.748 RESID 95 (L): C 175.270 175.270 174.847 0.423 RESID 95 (L): CA 55.533 55.533 54.080 1.454 RESID 95 (L): CB 46.672 46.672 46.316 0.356 RESID 95 (L): H 9.485 9.485 8.650 0.835 RESID 96 (L): N 123.444 123.444 123.319 0.125 RESID 96 (L): C 174.997 174.997 175.567 -0.570 RESID 96 (L): CA 55.313 55.313 54.063 1.250 RESID 96 (L): CB 45.148 45.148 43.856 1.292 RESID 96 (L): H 8.836 8.836 8.186 0.650 RESID 97 (Q): N 121.545 121.545 124.696 -3.151 RESID 97 (Q): C 174.324 174.324 174.356 -0.032 RESID 97 (Q): CA 55.388 55.388 53.387 2.001 RESID 97 (Q): CB 37.524 37.524 31.690 5.834 RESID 97 (Q): H 9.566 9.566 9.200 0.366 RESID 98 (Y): N 122.246 122.246 113.932 8.314 RESID 98 (Y): C 173.409 173.409 174.159 -0.750 RESID 98 (Y): CA 55.655 55.655 55.034 0.621 RESID 98 (Y): CB 43.208 43.208 40.915 2.293 RESID 98 (Y): H 9.053 9.053 8.325 0.728 RESID 99 (Y): N 126.872 126.872 121.114 5.758 RESID 99 (Y): C 175.310 175.310 175.460 -0.150 RESID 99 (Y): CA 54.756 54.756 56.528 -1.772 RESID 99 (Y): CB 39.635 39.635 38.043 1.592 RESID 99 (Y): H 8.344 8.344 8.733 -0.389 RESID 100 (P): C 178.304 178.304 177.201 1.103 RESID 100 (P): CA 65.410 65.410 65.043 0.367 RESID 100 (P): CB 33.107 33.107 32.301 0.806 RESID 101 (M): N 114.703 114.703 116.112 -1.409 RESID 101 (M): C 178.218 178.218 175.055 3.163 RESID 101 (M): CA 54.147 54.147 54.823 -0.676 RESID 101 (M): CB 30.956 30.956 33.208 -2.252 RESID 101 (M): H 9.432 9.432 8.389 1.043 RESID 102 (G): N 117.671 117.671 108.360 9.311 RESID 102 (G): C 175.611 175.611 174.717 0.894 RESID 102 (G): CA 47.452 47.452 45.177 2.275 RESID 102 (G): H 8.671 8.671 7.609 1.062 RESID 103 (G): N 111.298 111.298 113.157 -1.859 RESID 103 (G): C 174.054 174.054 173.943 0.111 RESID 103 (G): CA 46.820 46.820 44.935 1.885 RESID 103 (G): H 9.436 9.436 7.947 1.489 RESID 104 (T): N 109.330 109.330 114.742 -5.412 RESID 104 (T): C 174.248 174.248 173.846 0.402 RESID 104 (T): CA 61.454 61.454 60.055 1.399 RESID 104 (T): CB 72.711 72.711 70.506 2.205 RESID 104 (T): H 7.321 7.321 7.841 -0.520 RESID 105 (N): C 175.032 175.032 175.181 -0.149 RESID 105 (N): CA 53.413 53.413 53.379 0.034 RESID 105 (N): CB 38.843 38.843 38.375 0.468 RESID 106 (S): N 113.116 113.116 114.882 -1.766 RESID 106 (S): C 175.961 175.961 174.274 1.687 RESID 106 (S): CA 59.289 59.289 57.965 1.324 RESID 106 (S): CB 65.208 65.208 63.765 1.443 RESID 106 (S): H 7.487 7.487 7.513 -0.026 RESID 107 (A): N 132.317 132.317 124.049 8.268 RESID 107 (A): C 176.554 176.554 176.931 -0.377 RESID 107 (A): CA 54.999 54.999 52.333 2.666 RESID 107 (A): CB 19.530 19.530 19.299 0.231 RESID 107 (A): H 8.891 8.891 8.352 0.539 RESID 108 (F): N 116.265 116.265 114.514 1.751 RESID 108 (F): C 174.254 174.254 174.104 0.150 RESID 108 (F): CA 56.664 56.664 54.301 2.362 RESID 108 (F): CB 41.235 41.235 40.166 1.069 RESID 108 (F): H 7.592 7.592 7.157 0.435 RESID 109 (Q): N 128.401 128.401 121.456 6.945 RESID 109 (Q): C 172.298 172.298 174.352 -2.054 RESID 109 (Q): CA 52.937 52.937 52.864 0.073 RESID 109 (Q): CB 29.980 29.980 30.551 -0.571 RESID 109 (Q): H 9.095 9.095 8.952 0.143 RESID 110 (P): C 175.005 175.005 175.907 -0.902 RESID 110 (P): CA 62.224 62.224 62.652 -0.428 RESID 110 (P): CB 34.129 34.129 32.374 1.755 RESID 111 (Y): N 115.731 115.731 119.644 -3.913 RESID 111 (Y): C 173.783 173.783 173.324 0.459 RESID 111 (Y): CA 57.072 57.072 55.724 1.349 RESID 111 (Y): CB 39.435 39.435 41.004 -1.569 RESID 111 (Y): H 8.510 8.510 8.726 -0.216 RESID 112 (G): N 103.737 103.737 106.676 -2.939 RESID 112 (G): C 172.014 172.014 172.152 -0.138 RESID 112 (G): CA 44.644 44.644 43.848 0.796 RESID 112 (G): H 8.149 8.149 8.641 -0.492 RESID 113 (G): N 108.372 108.372 109.824 -1.452 RESID 113 (G): C 171.486 171.486 171.729 -0.243 RESID 113 (G): CA 46.840 46.840 43.489 3.352 RESID 113 (G): H 9.028 9.028 9.147 -0.119 RESID 114 (L): N 120.469 120.469 120.294 0.175 RESID 114 (L): C 175.878 175.878 175.239 0.639 RESID 114 (L): CA 54.611 54.611 55.129 -0.518 RESID 114 (L): CB 48.977 48.977 46.194 2.784 RESID 114 (L): H 8.741 8.741 7.958 0.783 RESID 115 (G): N 111.145 111.145 111.302 -0.157 RESID 115 (G): C 171.336 171.336 172.201 -0.865 RESID 115 (G): CA 47.855 47.855 45.287 2.568 RESID 115 (G): H 8.952 8.952 8.101 0.851 RESID 116 (V): N 118.641 118.641 117.997 0.644 RESID 116 (V): C 172.617 172.617 173.810 -1.193 RESID 116 (V): CA 60.716 60.716 60.782 -0.066 RESID 116 (V): CB 37.372 37.372 34.507 2.865 RESID 116 (V): H 8.844 8.844 7.876 0.968 RESID 117 (N): N 123.839 123.839 122.486 1.353 RESID 117 (N): C 171.105 171.105 173.288 -2.183 RESID 117 (N): CA 52.942 52.942 52.547 0.395 RESID 117 (N): CB 44.578 44.578 41.479 3.099 RESID 117 (N): H 9.647 9.647 8.448 1.199 RESID 118 (Y): N 125.160 125.160 120.616 4.544 RESID 118 (Y): C 174.349 174.349 173.518 0.831 RESID 118 (Y): CA 56.557 56.557 55.420 1.137 RESID 118 (Y): CB 42.564 42.564 41.527 1.037 RESID 118 (Y): H 8.989 8.989 7.590 1.399 RESID 119 (T): N 124.319 124.319 119.346 4.973 RESID 119 (T): C 171.231 171.231 173.825 -2.594 RESID 119 (T): CA 62.951 62.951 61.249 1.702 RESID 119 (T): CB 72.427 72.427 69.100 3.328 RESID 119 (T): H 8.806 8.806 7.798 1.008 RESID 120 (T): N 119.978 119.978 120.189 -0.211 RESID 120 (T): C 171.174 171.174 172.569 -1.395 RESID 120 (T): CA 59.197 59.197 59.568 -0.371 RESID 120 (T): CB 72.088 72.088 70.617 1.471 RESID 120 (T): H 7.559 7.559 8.002 -0.443 RESID 121 (F): C 175.289 175.289 174.065 1.224 RESID 121 (F): CB 44.369 44.369 39.975 4.394 RESID 122 (F): N 117.578 117.578 121.842 -4.264 RESID 122 (F): C 172.555 172.555 176.216 -3.661 RESID 122 (F): CA 56.884 56.884 58.909 -2.025 RESID 122 (F): CB 40.231 40.231 39.197 1.034 RESID 122 (F): H 8.541 8.541 8.786 -0.245 RESID 123 (D): N 116.448 116.448 121.387 -4.939 RESID 123 (D): C 175.240 175.240 175.446 -0.206 RESID 123 (D): CA 55.834 55.834 54.443 1.391 RESID 123 (D): CB 39.844 39.844 41.325 -1.480 RESID 123 (D): H 8.940 8.940 8.728 0.212 RESID 124 (E): C 177.545 177.545 176.474 1.071 RESID 124 (E): CA 59.890 59.890 56.372 3.518 RESID 124 (E): CB 29.458 29.458 30.848 -1.390 RESID 125 (D): N 126.424 126.424 121.286 5.138 RESID 125 (D): C 176.191 176.191 176.276 -0.085 RESID 125 (D): CA 54.011 54.011 54.357 -0.346 RESID 125 (D): CB 43.549 43.549 41.498 2.051 RESID 125 (D): H 9.100 9.100 8.143 0.957 RESID 126 (L): N 127.990 127.990 120.052 7.938 RESID 126 (L): C 175.808 175.808 174.966 0.842 RESID 126 (L): CA 56.268 56.268 53.403 2.865 RESID 126 (L): CB 44.856 44.856 44.414 0.442 RESID 126 (L): H 8.570 8.570 7.853 0.717 RESID 127 (A): N 124.126 124.126 124.720 -0.594 RESID 127 (A): C 179.833 179.833 176.314 3.519 RESID 127 (A): CA 52.721 52.721 52.577 0.144 RESID 127 (A): CB 20.059 20.059 19.248 0.811 RESID 127 (A): H 7.885 7.885 8.308 -0.423 RESID 129 (N): C 176.927 176.927 175.794 1.133 RESID 129 (N): CB 37.473 37.473 40.518 -3.045 RESID 130 (R): N 117.748 117.748 123.882 -6.134 RESID 130 (R): C 179.430 179.430 177.634 1.796 RESID 130 (R): CA 56.843 56.843 58.334 -1.491 RESID 130 (R): CB 30.326 30.326 30.530 -0.204 RESID 130 (R): H 7.435 7.435 8.763 -1.328 RESID 131 (K): N 122.261 122.261 120.558 1.703 RESID 131 (K): C 180.937 180.937 178.816 2.121 RESID 131 (K): CA 60.461 60.461 58.364 2.097 RESID 131 (K): CB 32.911 32.911 32.148 0.763 RESID 131 (K): H 7.945 7.945 8.155 -0.210 RESID 132 (A): N 122.083 122.083 121.247 0.836 RESID 132 (A): C 178.748 178.748 179.305 -0.557 RESID 132 (A): CA 55.369 55.369 54.557 0.812 RESID 132 (A): CB 19.129 19.129 18.203 0.926 RESID 132 (A): H 7.770 7.770 8.332 -0.562 RESID 133 (Q): N 116.102 116.102 116.885 -0.783 RESID 133 (Q): C 175.525 175.525 176.804 -1.279 RESID 133 (Q): CA 57.098 57.098 56.154 0.944 RESID 133 (Q): CB 30.355 30.355 29.794 0.560 RESID 133 (Q): H 7.302 7.302 8.157 -0.855 RESID 134 (G): N 104.444 104.444 104.779 -0.335 RESID 134 (G): C 174.460 174.460 174.142 0.318 RESID 134 (G): CA 45.882 45.882 44.841 1.041 RESID 134 (G): H 7.596 7.596 7.744 -0.148 RESID 135 (F): N 119.775 119.775 121.586 -1.811 RESID 135 (F): C 174.922 174.922 176.280 -1.358 RESID 135 (F): CA 58.894 58.894 57.710 1.184 RESID 135 (F): CB 40.291 40.291 40.204 0.087 RESID 135 (F): H 7.737 7.737 8.626 -0.889 RESID 136 (S): N 115.673 115.673 114.628 1.045 RESID 136 (S): C 174.415 174.415 173.962 0.453 RESID 136 (S): CA 59.679 59.679 58.106 1.573 RESID 136 (S): CB 66.246 66.246 63.859 2.386 RESID 136 (S): H 8.862 8.862 8.464 0.398 RESID 137 (S): N 114.341 114.341 116.450 -2.109 RESID 137 (S): C 172.164 172.164 173.122 -0.958 RESID 137 (S): CA 58.955 58.955 57.553 1.402 RESID 137 (S): CB 65.592 65.592 64.322 1.270 RESID 137 (S): H 7.912 7.912 7.911 0.001 RESID 138 (M): N 120.555 120.555 119.878 0.677 RESID 138 (M): C 173.189 173.189 175.424 -2.235 RESID 138 (M): CA 55.879 55.879 53.938 1.941 RESID 138 (M): CB 36.962 36.962 35.254 1.708 RESID 138 (M): H 8.461 8.461 8.137 0.324 RESID 141 (Q): C 176.182 176.182 175.155 1.027 RESID 141 (Q): CB 31.435 31.435 28.851 2.584 RESID 142 (D): N 124.414 124.414 120.061 4.353 RESID 142 (D): C 175.702 175.702 174.265 1.437 RESID 142 (D): CA 56.307 56.307 54.853 1.454 RESID 142 (D): CB 41.738 41.738 40.697 1.041 RESID 142 (D): H 8.728 8.728 8.570 0.158 RESID 143 (S): N 114.920 114.920 118.036 -3.116 RESID 143 (S): C 172.289 172.289 173.062 -0.773 RESID 143 (S): CA 57.652 57.652 57.147 0.506 RESID 143 (S): CB 66.215 66.215 64.879 1.336 RESID 143 (S): H 8.703 8.703 7.990 0.713 RESID 144 (W): N 126.444 126.444 119.507 6.937 RESID 144 (W): C 177.307 177.307 176.357 0.950 RESID 144 (W): CA 56.875 56.875 56.906 -0.031 RESID 144 (W): CB 33.364 33.364 30.953 2.411 RESID 144 (W): H 8.101 8.101 8.313 -0.212 RESID 145 (G): N 108.757 108.757 105.703 3.054 RESID 145 (G): C 171.985 171.985 172.404 -0.419 RESID 145 (G): CA 46.548 46.548 44.844 1.704 RESID 145 (G): H 8.889 8.889 8.362 0.527 RESID 146 (L): N 121.579 121.579 121.496 0.083 RESID 146 (L): C 174.909 174.909 176.409 -1.500 RESID 146 (L): CA 56.175 56.175 56.640 -0.465 RESID 146 (L): CB 45.163 45.163 42.500 2.663 RESID 146 (L): H 9.035 9.035 8.496 0.539 RESID 147 (A): N 121.342 121.342 123.464 -2.122 RESID 147 (A): C 175.588 175.588 175.740 -0.152 RESID 147 (A): CA 50.934 50.934 50.739 0.195 RESID 147 (A): CB 25.105 25.105 23.104 2.001 RESID 147 (A): H 8.123 8.123 8.908 -0.785 RESID 148 (G): N 106.598 106.598 105.402 1.196 RESID 148 (G): C 171.829 171.829 172.075 -0.246 RESID 148 (G): CA 44.748 44.748 45.341 -0.593 RESID 148 (G): H 9.216 9.216 8.023 1.193 RESID 149 (E): N 122.775 122.775 121.581 1.194 RESID 149 (E): C 174.078 174.078 174.524 -0.446 RESID 149 (E): CA 55.802 55.802 55.034 0.768 RESID 149 (E): CB 38.415 38.415 34.374 4.041 RESID 149 (E): H 8.493 8.493 8.732 -0.239 RESID 150 (L): N 126.310 126.310 125.649 0.661 RESID 150 (L): C 174.309 174.309 174.769 -0.460 RESID 150 (L): CA 54.942 54.942 54.004 0.938 RESID 150 (L): CB 48.491 48.491 45.464 3.027 RESID 150 (L): H 8.580 8.580 8.166 0.414 RESID 151 (G): N 109.909 109.909 113.369 -3.460 RESID 151 (G): C 170.538 170.538 171.835 -1.297 RESID 151 (G): CA 46.620 46.620 46.295 0.325 RESID 151 (G): H 8.115 8.115 8.508 -0.393 RESID 152 (F): N 111.012 111.012 114.134 -3.122 RESID 152 (F): C 171.455 171.455 172.995 -1.540 RESID 152 (F): CA 58.712 58.712 56.086 2.626 RESID 152 (F): CB 42.495 42.495 41.407 1.088 RESID 152 (F): H 8.365 8.365 8.943 -0.578 RESID 153 (D): N 119.057 119.057 119.176 -0.119 RESID 153 (D): C 176.522 176.522 174.693 1.829 RESID 153 (D): CA 53.466 53.466 53.312 0.154 RESID 153 (D): CB 45.097 45.097 45.131 -0.034 RESID 153 (D): H 8.014 8.014 8.469 -0.455 RESID 154 (Y): N 123.640 123.640 124.374 -0.734 RESID 154 (Y): C 175.593 175.593 175.149 0.444 RESID 154 (Y): CA 57.888 57.888 57.445 0.443 RESID 154 (Y): CB 42.822 42.822 38.282 4.540 RESID 154 (Y): H 9.744 9.744 8.771 0.973 RESID 155 (M): N 126.409 126.409 122.965 3.444 RESID 155 (M): C 174.938 174.938 175.810 -0.872 RESID 155 (M): CA 55.410 55.410 56.459 -1.049 RESID 155 (M): CB 29.170 29.170 32.162 -2.992 RESID 155 (M): H 8.659 8.659 8.341 0.318 RESID 156 (L): N 125.396 125.396 126.907 -1.511 RESID 156 (L): C 177.567 177.567 178.196 -0.629 RESID 156 (L): CA 56.573 56.573 55.756 0.817 RESID 156 (L): CB 43.912 43.912 42.715 1.198 RESID 156 (L): H 9.232 9.232 8.266 0.966 RESID 157 (N): N 114.903 114.903 115.156 -0.253 RESID 157 (N): C 173.568 173.568 175.752 -2.184 RESID 157 (N): CA 53.192 53.192 54.785 -1.593 RESID 157 (N): CB 37.911 37.911 37.599 0.312 RESID 157 (N): H 8.099 8.099 8.059 0.040 RESID 158 (E): N 114.724 114.724 117.778 -3.054 RESID 158 (E): C 176.032 176.032 177.572 -1.540 RESID 158 (E): CA 60.678 60.678 57.931 2.747 RESID 158 (E): CB 30.515 30.515 30.450 0.066 RESID 158 (E): H 8.625 8.625 8.642 -0.017 RESID 159 (H): N 111.022 111.022 115.046 -4.024 RESID 159 (H): C 173.158 173.158 173.847 -0.689 RESID 159 (H): CA 57.436 57.436 56.481 0.955 RESID 159 (H): CB 33.392 33.392 32.661 0.731 RESID 159 (H): H 8.201 8.201 8.285 -0.084 RESID 160 (A): N 122.967 122.967 121.243 1.724 RESID 160 (A): C 176.212 176.212 175.137 1.075 RESID 160 (A): CA 52.322 52.322 51.864 0.459 RESID 160 (A): CB 22.426 22.426 21.131 1.295 RESID 160 (A): H 8.389 8.389 7.678 0.711 RESID 161 (L): N 116.648 116.648 115.092 1.556 RESID 161 (L): C 174.922 174.922 175.290 -0.368 RESID 161 (L): CA 54.885 54.885 53.541 1.343 RESID 161 (L): CB 46.495 46.495 44.584 1.911 RESID 161 (L): H 8.616 8.616 8.315 0.301 RESID 162 (F): N 121.938 121.938 118.534 3.404 RESID 162 (F): C 171.989 171.989 174.722 -2.733 RESID 162 (F): CA 57.018 57.018 57.221 -0.203 RESID 162 (F): CB 44.089 44.089 42.547 1.542 RESID 162 (F): H 9.221 9.221 8.362 0.859 RESID 163 (N): N 127.932 127.932 121.895 6.037 RESID 163 (N): C 171.357 171.357 173.381 -2.024 RESID 163 (N): CA 52.949 52.949 52.702 0.247 RESID 163 (N): CB 47.040 47.040 40.903 6.138 RESID 163 (N): H 7.735 7.735 8.140 -0.405 RESID 164 (M): N 120.121 120.121 126.563 -6.442 RESID 164 (M): C 172.837 172.837 173.090 -0.253 RESID 164 (M): CA 55.914 55.914 53.756 2.158 RESID 164 (M): CB 38.643 38.643 36.726 1.917 RESID 164 (M): H 7.092 7.092 8.771 -1.679 RESID 165 (A): N 120.745 120.745 127.559 -6.814 RESID 165 (A): C 174.047 174.047 174.241 -0.194 RESID 165 (A): CA 52.414 52.414 51.459 0.955 RESID 165 (A): CB 23.143 23.143 22.837 0.306 RESID 165 (A): H 8.370 8.370 9.082 -0.712 RESID 166 (V): N 118.385 118.385 118.291 0.094 RESID 166 (V): C 172.556 172.556 175.203 -2.647 RESID 166 (V): CA 60.628 60.628 61.750 -1.122 RESID 166 (V): CB 36.127 36.127 33.318 2.809 RESID 166 (V): H 8.723 8.723 8.807 -0.084 RESID 167 (W): N 123.258 123.258 129.810 -6.552 RESID 167 (W): C 174.016 174.016 175.602 -1.586 RESID 167 (W): CA 57.604 57.604 55.634 1.970 RESID 167 (W): CB 33.659 33.659 30.015 3.644 RESID 167 (W): H 9.312 9.312 8.323 0.989 RESID 168 (Y): N 121.455 121.455 129.045 -7.590 RESID 168 (Y): C 175.110 175.110 174.119 0.991 RESID 168 (Y): CA 57.186 57.186 57.522 -0.336 RESID 168 (Y): CB 42.440 42.440 40.338 2.102 RESID 168 (Y): H 8.398 8.398 8.218 0.180 RESID 169 (M): N 124.800 124.800 123.067 1.733 RESID 169 (M): C 172.688 172.688 174.845 -2.157 RESID 169 (M): CA 55.640 55.640 55.103 0.537 RESID 169 (M): CB 34.143 34.143 34.161 -0.018 RESID 169 (M): H 8.131 8.131 8.326 -0.195 RESID 170 (D): N 122.780 122.780 124.082 -1.302 RESID 170 (D): C 174.864 174.864 175.312 -0.448 RESID 170 (D): CA 54.883 54.883 53.482 1.401 RESID 170 (D): CB 41.678 41.678 42.496 -0.818 RESID 170 (D): H 8.191 8.191 8.473 -0.282 RESID 171 (I): N 127.252 127.252 123.377 3.875 RESID 171 (I): C 174.476 174.476 175.023 -0.547 RESID 171 (I): CA 60.943 60.943 61.608 -0.665 RESID 171 (I): CB 40.521 40.521 38.467 2.054 RESID 171 (I): H 7.805 7.805 8.286 -0.481 RESID 172 (D): N 129.369 129.369 128.207 1.162 RESID 172 (D): C 174.520 174.520 175.170 -0.650 RESID 172 (D): CA 53.801 53.801 53.943 -0.142 RESID 172 (D): CB 43.089 43.089 43.063 0.026 RESID 172 (D): H 8.541 8.541 8.589 -0.048 RESID 173 (T): N 118.920 118.920 113.724 5.196 RESID 173 (T): C 172.170 172.170 174.115 -1.945 RESID 173 (T): CA 60.936 60.936 62.072 -1.137 RESID 173 (T): CB 70.002 70.002 70.018 -0.016 RESID 173 (T): H 8.814 8.814 8.257 0.557 RESID 176 (S): C 174.672 174.672 173.827 0.845 RESID 176 (S): CA 58.834 58.834 58.064 0.770 RESID 176 (S): CB 64.984 64.984 63.992 0.992 RESID 177 (I): N 121.645 121.645 120.591 1.054 RESID 177 (I): C 174.945 174.945 175.196 -0.251 RESID 177 (I): CA 62.346 62.346 60.817 1.529 RESID 177 (I): CB 40.139 40.139 39.474 0.665 RESID 177 (I): H 7.993 7.993 8.108 -0.115 RESID 178 (N): N 127.223 127.223 126.174 1.049 RESID 178 (N): C 179.120 179.120 175.131 3.989 RESID 178 (N): CA 55.663 55.663 53.652 2.011 RESID 178 (N): CB 41.919 41.919 38.665 3.254 RESID 178 (N): H 7.882 7.882 8.896 -1.014 RESID 182 (A): N 124.095 124.095 122.718 1.377 RESID 182 (A): C 177.680 177.680 175.373 2.307 RESID 182 (A): CA 54.216 54.216 51.740 2.476 RESID 182 (A): CB 19.769 19.769 20.338 -0.569 RESID 182 (A): H 8.100 8.100 7.914 0.186 RESID 183 (L): N 118.394 118.394 121.357 -2.963 RESID 183 (L): C 177.352 177.352 177.801 -0.449 RESID 183 (L): CA 55.827 55.827 56.002 -0.175 RESID 183 (L): CB 43.184 43.184 44.580 -1.396 RESID 183 (L): H 7.854 7.854 9.128 -1.274 RESID 184 (G): N 107.897 107.897 108.366 -0.469 RESID 184 (G): C 174.288 174.288 173.754 0.534 RESID 184 (G): CA 46.676 46.676 45.444 1.232 RESID 184 (G): H 7.883 7.883 8.563 -0.680 RESID 185 (V): N 118.254 118.254 119.967 -1.713 RESID 185 (V): C 175.475 175.475 175.309 0.166 RESID 185 (V): CA 63.048 63.048 62.018 1.030 RESID 185 (V): CB 33.471 33.471 31.276 2.195 RESID 185 (V): H 7.676 7.676 8.269 -0.593 RESID 186 (N): N 121.756 121.756 117.484 4.272 RESID 186 (N): C 174.724 174.724 175.949 -1.225 RESID 186 (N): CA 54.593 54.593 54.810 -0.217 RESID 186 (N): CB 39.898 39.898 38.828 1.071 RESID 186 (N): H 8.331 8.331 8.198 0.133 RESID 187 (K): N 120.959 120.959 119.807 1.152 RESID 187 (K): C 174.652 174.652 176.394 -1.742 RESID 187 (K): CA 57.198 57.198 55.822 1.375 RESID 187 (K): CB 34.043 34.043 32.788 1.255 RESID 187 (K): H 8.031 8.031 7.921 0.110 RESID 189 (K): C 176.088 176.088 175.361 0.727 RESID 189 (K): CA 57.442 57.442 55.748 1.694 RESID 190 (V): N 121.122 121.122 123.565 -2.443 RESID 190 (V): C 175.545 175.545 176.020 -0.475 RESID 190 (V): CA 63.121 63.121 63.145 -0.024 RESID 190 (V): CB 33.948 33.948 32.236 1.712 RESID 190 (V): H 8.067 8.067 8.222 -0.155 RESID 191 (D): N 124.022 124.022 125.996 -1.974 RESID 191 (D): C 175.710 175.710 174.741 0.969 RESID 191 (D): CA 55.269 55.269 53.901 1.367 RESID 191 (D): CB 41.978 41.978 44.252 -2.274 RESID 191 (D): H 8.282 8.282 8.507 -0.225 RESID 192 (V): N 118.928 118.928 121.022 -2.094 RESID 192 (V): C 175.433 175.433 174.639 0.794 RESID 192 (V): CA 62.820 62.820 61.642 1.178 RESID 192 (V): CB 34.105 34.105 34.672 -0.567 RESID 192 (V): H 7.877 7.877 8.286 -0.409 RESID 193 (D): N 124.364 124.364 124.795 -0.431 RESID 193 (D): C 176.118 176.118 175.178 0.940 RESID 193 (D): CA 55.211 55.211 54.466 0.745 RESID 193 (D): CB 42.033 42.033 43.171 -1.138 RESID 193 (D): H 8.335 8.335 8.584 -0.249 RESID 198 (V): N 126.400 126.400 123.728 2.672 RESID 198 (V): C 174.600 174.600 173.331 1.269 RESID 198 (V): CA 60.440 60.440 61.002 -0.562 RESID 198 (V): CB 35.100 35.100 34.074 1.026 RESID 198 (V): H 8.474 8.474 8.044 0.430 RESID 199 (Y): N 123.900 123.900 118.177 5.723 RESID 199 (Y): C 173.600 173.600 173.481 0.119 RESID 199 (Y): CA 55.510 55.510 55.881 -0.371 RESID 199 (Y): CB 40.630 40.630 41.180 -0.550 RESID 199 (Y): H 8.748 8.748 7.534 1.214 RESID 200 (M): N 123.700 123.700 122.348 1.352 RESID 200 (M): CA 49.420 49.420 54.186 -4.766 RESID 200 (M): H 9.057 9.057 8.896 0.161 RESID 201 (I): C 174.016 174.016 174.391 -0.375 RESID 201 (I): CA 60.474 60.474 59.042 1.432 RESID 201 (I): CB 42.435 42.435 41.559 0.876 RESID 202 (G): N 113.215 113.215 111.130 2.085 RESID 202 (G): C 170.124 170.124 172.072 -1.948 RESID 202 (G): CA 47.560 47.560 44.741 2.819 RESID 202 (G): H 8.646 8.646 8.421 0.225 RESID 203 (F): N 116.782 116.782 118.377 -1.595 RESID 203 (F): C 174.063 174.063 175.027 -0.964 RESID 203 (F): CA 56.451 56.451 56.744 -0.293 RESID 203 (F): CB 45.699 45.699 43.999 1.700 RESID 203 (F): H 8.482 8.482 8.474 0.008 RESID 204 (G): N 105.936 105.936 106.729 -0.793 RESID 204 (G): C 171.097 171.097 171.733 -0.636 RESID 204 (G): CA 47.474 47.474 45.082 2.392 RESID 204 (G): H 9.003 9.003 7.965 1.038 RESID 205 (Y): N 121.196 121.196 120.893 0.303 RESID 205 (Y): C 172.994 172.994 173.116 -0.122 RESID 205 (Y): CA 57.686 57.686 56.990 0.696 RESID 205 (Y): CB 45.190 45.190 42.792 2.398 RESID 205 (Y): H 9.413 9.413 9.116 0.297 RESID 206 (K): N 126.788 126.788 126.416 0.372 RESID 206 (K): C 174.161 174.161 174.492 -0.331 RESID 206 (K): CA 55.430 55.430 54.844 0.586 RESID 206 (K): CB 35.425 35.425 33.375 2.050 RESID 206 (K): H 8.364 8.364 7.939 0.425 RESID 207 (F): N 126.168 126.168 123.585 2.583 RESID 207 (F): C 175.094 175.094 174.192 0.902 RESID 207 (F): CA 58.690 58.690 57.485 1.205 RESID 207 (F): CB 41.663 41.663 39.972 1.691 RESID 207 (F): H 9.308 9.308 7.623 1.685 RESID 208 (L): N 123.199 123.199 127.387 -4.188 RESID 208 (L): C 176.580 176.580 176.610 -0.030 RESID 208 (L): CA 55.471 55.471 54.028 1.443 RESID 208 (L): CB 44.713 44.713 43.923 0.790 RESID 208 (L): H 8.376 8.376 8.186 0.190 RESID 209 (E): N 121.960 121.960 122.734 -0.774 RESID 209 (E): C 176.226 176.226 175.416 0.810 RESID 209 (E): CA 57.732 57.732 56.162 1.570 RESID 209 (E): CB 31.453 31.453 31.149 0.304 RESID 209 (E): H 8.500 8.500 8.663 -0.163 N HA C CA CB H RESID 3 (K): 4.141 ----- -1.065 -0.759 -0.436 0.481 RESID 4 (A): -2.239 ----- 0.186 1.146 -0.756 0.181 RESID 5 (G): 1.107 ----- -0.871 0.281 ----- 0.528 RESID 6 (D): -0.162 ----- -0.689 0.133 -0.272 -0.071 RESID 7 (F): 4.587 ----- 0.868 1.514 2.280 -0.077 RESID 8 (I): 6.672 ----- -0.207 1.665 1.558 0.357 RESID 9 (I): 0.124 ----- -0.853 -0.032 2.967 0.086 RESID 10 (R): 0.479 ----- 0.578 -0.174 -2.125 0.168 RESID 11 (G): -3.359 ----- -0.347 -0.808 ----- 0.722 RESID 12 (G): -0.106 ----- -0.146 2.878 ----- 0.688 RESID 13 (F): 0.446 ----- -1.584 -1.192 1.940 0.247 RESID 18 (P): ----- ----- 0.345 0.767 1.349 ----- RESID 19 (D): 0.284 ----- 0.272 1.225 0.891 -0.349 RESID 20 (D): 5.044 ----- -0.105 0.017 0.921 0.403 RESID 21 (S): 2.307 ----- 0.796 2.353 0.761 0.197 RESID 22 (S): -2.661 ----- 0.438 1.548 0.626 -0.330 RESID 23 (S): -1.751 ----- 0.594 1.195 1.611 0.063 RESID 24 (D): -1.823 ----- 1.577 1.806 -2.210 0.117 RESID 25 (I): -2.942 ----- 1.215 1.376 1.747 -0.567 RESID 26 (K): 3.267 ----- 1.181 0.228 0.533 0.173 RESID 27 (L): 0.289 ----- 0.918 1.527 1.169 -0.012 RESID 28 (D): -2.251 ----- -0.339 1.244 -0.916 -0.600 RESID 29 (G): 0.906 ----- 1.127 2.416 ----- 0.182 RESID 30 (A): 1.790 ----- 1.511 1.266 0.478 -0.246 RESID 31 (K): -0.869 ----- 0.064 1.011 0.915 -0.265 RESID 32 (Q): -0.117 ----- -0.357 1.606 0.484 0.077 RESID 33 (R): 1.303 ----- -0.103 0.723 1.198 -0.413 RESID 36 (K): ----- ----- 0.649 0.244 1.764 ----- RESID 37 (A): -3.174 ----- -0.063 1.874 1.163 -0.177 RESID 38 (T): -1.426 ----- 0.008 -0.158 1.982 -0.567 RESID 39 (V): 7.057 ----- 1.074 1.421 1.480 0.693 RESID 40 (D): 3.402 ----- 0.262 1.373 1.137 -0.117 RESID 41 (S): -0.254 ----- 0.035 1.012 1.386 0.436 RESID 42 (D): -3.074 ----- 1.268 0.390 1.240 -0.527 RESID 43 (T): ----- ----- 1.732 0.913 2.119 ----- RESID 44 (Q): 2.206 ----- 2.504 1.503 4.010 0.762 RESID 45 (L): -3.500 ----- 0.142 1.917 -0.645 -0.666 RESID 46 (G): -2.379 ----- -0.374 0.876 ----- 0.474 RESID 47 (L): -1.328 ----- 0.464 0.022 1.476 0.638 RESID 48 (T): -4.987 ----- -0.445 -1.233 1.740 -0.447 RESID 49 (F): -5.381 ----- -0.676 -0.161 -0.223 0.001 RESID 50 (T): 2.621 ----- -0.263 2.504 3.410 -0.026 RESID 51 (Y): -0.487 ----- -1.089 0.517 3.373 0.379 RESID 52 (M): 2.518 ----- -0.649 -3.657 -3.411 -1.002 RESID 53 (F): -2.059 ----- -1.858 0.867 -2.423 -0.407 RESID 54 (A): 2.637 ----- -3.354 -2.609 4.035 -0.365 RESID 55 (D): -1.225 ----- -1.026 2.187 0.678 -0.240 RESID 56 (K): -6.629 ----- -0.236 -0.349 4.138 -1.022 RESID 57 (W): -7.015 ----- -3.448 -1.754 3.653 -1.284 RESID 58 (G): 2.451 ----- 0.771 0.108 ----- 0.836 RESID 59 (V): -0.822 ----- -2.068 0.698 3.386 0.906 RESID 60 (E): -1.349 ----- -0.677 -1.010 3.905 0.516 RESID 61 (L): 0.153 ----- -1.123 1.127 3.873 -0.008 RESID 62 (V): 3.174 ----- -0.261 0.062 2.316 0.784 RESID 63 (A): 2.036 ----- -1.405 -0.589 1.806 0.634 RESID 64 (A): -6.248 ----- -0.548 0.507 3.589 -0.445 RESID 65 (T): -7.116 ----- 3.294 2.743 -1.056 0.382 RESID 67 (F): 5.478 ----- ----- -3.736 ----- -0.131 RESID 74 (K): ----- ----- 1.065 -0.758 -0.103 ----- RESID 75 (G): 0.123 ----- 1.359 1.316 ----- 0.133 RESID 76 (L): -2.354 ----- 0.191 1.408 4.557 -0.764 RESID 79 (G): ----- ----- 1.724 1.922 ----- ----- RESID 80 (L): 10.285 ----- -1.120 -0.224 -0.107 1.873 RESID 81 (D): 5.426 ----- 2.450 0.530 0.416 -0.233 RESID 91 (P): ----- ----- 0.200 -0.751 1.873 ----- RESID 92 (A): -3.713 ----- 0.295 1.815 0.754 0.816 RESID 93 (T): -2.803 ----- -2.201 0.732 0.908 0.375 RESID 94 (L): 5.541 ----- 0.688 0.195 3.427 0.485 RESID 95 (L): 1.748 ----- 0.423 1.454 0.356 0.835 RESID 96 (L): 0.125 ----- -0.570 1.250 1.292 0.650 RESID 97 (Q): -3.151 ----- -0.032 2.001 5.834 0.366 RESID 98 (Y): 8.314 ----- -0.750 0.621 2.293 0.728 RESID 99 (Y): 5.758 ----- -0.150 -1.772 1.592 -0.389 RESID 100 (P): ----- ----- 1.103 0.367 0.806 ----- RESID 101 (M): -1.409 ----- 3.163 -0.676 -2.252 1.043 RESID 102 (G): 9.311 ----- 0.894 2.275 ----- 1.062 RESID 103 (G): -1.859 ----- 0.111 1.885 ----- 1.489 RESID 104 (T): -5.412 ----- 0.402 1.399 2.205 -0.520 RESID 105 (N): ----- ----- -0.149 0.034 0.468 ----- RESID 106 (S): -1.766 ----- 1.687 1.324 1.443 -0.026 RESID 107 (A): 8.268 ----- -0.377 2.666 0.231 0.539 RESID 108 (F): 1.751 ----- 0.150 2.362 1.069 0.435 RESID 109 (Q): 6.945 ----- -2.054 0.073 -0.571 0.143 RESID 110 (P): ----- ----- -0.902 -0.428 1.755 ----- RESID 111 (Y): -3.913 ----- 0.459 1.349 -1.569 -0.216 RESID 112 (G): -2.939 ----- -0.138 0.796 ----- -0.492 RESID 113 (G): -1.452 ----- -0.243 3.352 ----- -0.119 RESID 114 (L): 0.175 ----- 0.639 -0.518 2.784 0.783 RESID 115 (G): -0.157 ----- -0.865 2.568 ----- 0.851 RESID 116 (V): 0.644 ----- -1.193 -0.066 2.865 0.968 RESID 117 (N): 1.353 ----- -2.183 0.395 3.099 1.199 RESID 118 (Y): 4.544 ----- 0.831 1.137 1.037 1.399 RESID 119 (T): 4.973 ----- -2.594 1.702 3.328 1.008 RESID 120 (T): -0.211 ----- -1.395 -0.371 1.471 -0.443 RESID 121 (F): ----- ----- 1.224 ----- 4.394 ----- RESID 122 (F): -4.264 ----- -3.661 -2.025 1.034 -0.245 RESID 123 (D): -4.939 ----- -0.206 1.391 -1.480 0.212 RESID 124 (E): ----- ----- 1.071 3.518 -1.390 ----- RESID 125 (D): 5.138 ----- -0.085 -0.346 2.051 0.957 RESID 126 (L): 7.938 ----- 0.842 2.865 0.442 0.717 RESID 127 (A): -0.594 ----- 3.519 0.144 0.811 -0.423 RESID 129 (N): ----- ----- 1.133 ----- -3.045 ----- RESID 130 (R): -6.134 ----- 1.796 -1.491 -0.204 -1.328 RESID 131 (K): 1.703 ----- 2.121 2.097 0.763 -0.210 RESID 132 (A): 0.836 ----- -0.557 0.812 0.926 -0.562 RESID 133 (Q): -0.783 ----- -1.279 0.944 0.560 -0.855 RESID 134 (G): -0.335 ----- 0.318 1.041 ----- -0.148 RESID 135 (F): -1.811 ----- -1.358 1.184 0.087 -0.889 RESID 136 (S): 1.045 ----- 0.453 1.573 2.386 0.398 RESID 137 (S): -2.109 ----- -0.958 1.402 1.270 0.001 RESID 138 (M): 0.677 ----- -2.235 1.941 1.708 0.324 RESID 141 (Q): ----- ----- 1.027 ----- 2.584 ----- RESID 142 (D): 4.353 ----- 1.437 1.454 1.041 0.158 RESID 143 (S): -3.116 ----- -0.773 0.506 1.336 0.713 RESID 144 (W): 6.937 ----- 0.950 -0.031 2.411 -0.212 RESID 145 (G): 3.054 ----- -0.419 1.704 ----- 0.527 RESID 146 (L): 0.083 ----- -1.500 -0.465 2.663 0.539 RESID 147 (A): -2.122 ----- -0.152 0.195 2.001 -0.785 RESID 148 (G): 1.196 ----- -0.246 -0.593 ----- 1.193 RESID 149 (E): 1.194 ----- -0.446 0.768 4.041 -0.239 RESID 150 (L): 0.661 ----- -0.460 0.938 3.027 0.414 RESID 151 (G): -3.460 ----- -1.297 0.325 ----- -0.393 RESID 152 (F): -3.122 ----- -1.540 2.626 1.088 -0.578 RESID 153 (D): -0.119 ----- 1.829 0.154 -0.034 -0.455 RESID 154 (Y): -0.734 ----- 0.444 0.443 4.540 0.973 RESID 155 (M): 3.444 ----- -0.872 -1.049 -2.992 0.318 RESID 156 (L): -1.511 ----- -0.629 0.817 1.198 0.966 RESID 157 (N): -0.253 ----- -2.184 -1.593 0.312 0.040 RESID 158 (E): -3.054 ----- -1.540 2.747 0.066 -0.017 RESID 159 (H): -4.024 ----- -0.689 0.955 0.731 -0.084 RESID 160 (A): 1.724 ----- 1.075 0.459 1.295 0.711 RESID 161 (L): 1.556 ----- -0.368 1.343 1.911 0.301 RESID 162 (F): 3.404 ----- -2.733 -0.203 1.542 0.859 RESID 163 (N): 6.037 ----- -2.024 0.247 6.138 -0.405 RESID 164 (M): -6.442 ----- -0.253 2.158 1.917 -1.679 RESID 165 (A): -6.814 ----- -0.194 0.955 0.306 -0.712 RESID 166 (V): 0.094 ----- -2.647 -1.122 2.809 -0.084 RESID 167 (W): -6.552 ----- -1.586 1.970 3.644 0.989 RESID 168 (Y): -7.590 ----- 0.991 -0.336 2.102 0.180 RESID 169 (M): 1.733 ----- -2.157 0.537 -0.018 -0.195 RESID 170 (D): -1.302 ----- -0.448 1.401 -0.818 -0.282 RESID 171 (I): 3.875 ----- -0.547 -0.665 2.054 -0.481 RESID 172 (D): 1.162 ----- -0.650 -0.142 0.026 -0.048 RESID 173 (T): 5.196 ----- -1.945 -1.137 -0.016 0.557 RESID 176 (S): ----- ----- 0.845 0.770 0.992 ----- RESID 177 (I): 1.054 ----- -0.251 1.529 0.665 -0.115 RESID 178 (N): 1.049 ----- 3.989 2.011 3.254 -1.014 RESID 182 (A): 1.377 ----- 2.307 2.476 -0.569 0.186 RESID 183 (L): -2.963 ----- -0.449 -0.175 -1.396 -1.274 RESID 184 (G): -0.469 ----- 0.534 1.232 ----- -0.680 RESID 185 (V): -1.713 ----- 0.166 1.030 2.195 -0.593 RESID 186 (N): 4.272 ----- -1.225 -0.217 1.071 0.133 RESID 187 (K): 1.152 ----- -1.742 1.375 1.255 0.110 RESID 189 (K): ----- ----- 0.727 1.694 ----- ----- RESID 190 (V): -2.443 ----- -0.475 -0.024 1.712 -0.155 RESID 191 (D): -1.974 ----- 0.969 1.367 -2.274 -0.225 RESID 192 (V): -2.094 ----- 0.794 1.178 -0.567 -0.409 RESID 193 (D): -0.431 ----- 0.940 0.745 -1.138 -0.249 RESID 198 (V): 2.672 ----- 1.269 -0.562 1.026 0.430 RESID 199 (Y): 5.723 ----- 0.119 -0.371 -0.550 1.214 RESID 200 (M): 1.352 ----- ----- -4.766 ----- 0.161 RESID 201 (I): ----- ----- -0.375 1.432 0.876 ----- RESID 202 (G): 2.085 ----- -1.948 2.819 ----- 0.225 RESID 203 (F): -1.595 ----- -0.964 -0.293 1.700 0.008 RESID 204 (G): -0.793 ----- -0.636 2.392 ----- 1.038 RESID 205 (Y): 0.303 ----- -0.122 0.696 2.398 0.297 RESID 206 (K): 0.372 ----- -0.331 0.586 2.050 0.425 RESID 207 (F): 2.583 ----- 0.902 1.205 1.691 1.685 RESID 208 (L): -4.188 ----- -0.030 1.443 0.790 0.190 RESID 209 (E): -0.774 ----- 0.810 1.570 0.304 -0.163 DATA CS_STAT_INFO N RMS: 3.585 ppm Count: 154 Average Difference: -0.197 +/- 3.591 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.294 ppm Count: 169 Average Difference: 0.076 +/- 1.296 ppm DATA CS_STAT_INFO CA RMS: 1.487 ppm Count: 168 Average Difference: -0.670 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 2.092 ppm Count: 148 Average Difference: -1.197 +/- 1.722 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 154 Average Difference: -0.115 +/- 0.623 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 175.124 0.269 RESID 2 (H): CA 53.804 53.804 55.837 -2.034 RESID 2 (H): CB 30.780 30.780 30.157 0.623 RESID 3 (K): N 121.908 121.908 124.114 -2.206 RESID 3 (K): C 173.475 173.475 174.455 -0.980 RESID 3 (K): CA 55.027 55.027 54.662 0.365 RESID 3 (K): CB 35.200 35.200 36.598 -1.398 RESID 3 (K): H 8.608 8.608 7.986 0.623 RESID 4 (A): N 120.771 120.771 121.919 -1.148 RESID 4 (A): C 178.118 178.118 178.119 -0.001 RESID 4 (A): CA 53.439 53.439 52.905 0.534 RESID 4 (A): CB 18.049 18.049 17.166 0.883 RESID 4 (A): H 8.581 8.581 8.223 0.358 RESID 5 (G): N 112.807 112.807 112.059 0.748 RESID 5 (G): C 173.788 173.788 174.339 -0.551 RESID 5 (G): CA 44.820 44.820 44.672 0.148 RESID 5 (G): H 9.170 9.170 7.966 1.204 RESID 6 (D): N 121.504 121.504 122.041 -0.537 RESID 6 (D): C 174.307 174.307 174.859 -0.552 RESID 6 (D): CA 55.818 55.818 54.975 0.843 RESID 6 (D): CB 41.575 41.575 41.666 -0.091 RESID 6 (D): H 7.619 7.619 7.683 -0.064 RESID 7 (F): N 121.212 121.212 123.113 -1.901 RESID 7 (F): C 174.030 174.030 174.646 -0.616 RESID 7 (F): CA 56.601 56.601 58.275 -1.674 RESID 7 (F): CB 43.076 43.076 38.338 4.738 RESID 7 (F): H 8.285 8.285 8.587 -0.302 RESID 8 (I): N 128.185 128.185 124.612 3.573 RESID 8 (I): C 173.961 173.961 174.620 -0.659 RESID 8 (I): CA 61.723 61.723 58.159 3.564 RESID 8 (I): CB 43.669 43.669 39.384 4.285 RESID 8 (I): H 9.245 9.245 8.332 0.913 RESID 9 (I): N 125.624 125.624 123.471 2.153 RESID 9 (I): C 173.731 173.731 174.388 -0.657 RESID 9 (I): CA 60.290 60.290 60.047 0.242 RESID 9 (I): CB 42.091 42.091 38.936 3.155 RESID 9 (I): H 8.628 8.628 8.704 -0.076 RESID 10 (R): N 125.025 125.025 125.685 -0.660 RESID 10 (R): C 175.074 175.074 175.722 -0.648 RESID 10 (R): CA 54.494 54.494 53.825 0.669 RESID 10 (R): CB 32.772 32.772 34.373 -1.601 RESID 10 (R): H 9.225 9.225 9.200 0.025 RESID 11 (G): N 106.141 106.141 107.130 -0.989 RESID 11 (G): C 171.959 171.959 172.193 -0.234 RESID 11 (G): CA 45.207 45.207 45.647 -0.440 RESID 11 (G): H 8.885 8.885 8.632 0.253 RESID 12 (G): N 107.818 107.818 108.303 -0.485 RESID 12 (G): C 171.465 171.465 171.986 -0.521 RESID 12 (G): CA 47.313 47.313 43.802 3.511 RESID 12 (G): H 8.433 8.433 7.813 0.620 RESID 13 (F): N 120.233 120.233 118.796 1.437 RESID 13 (F): C 174.056 174.056 176.217 -2.161 RESID 13 (F): CA 57.151 57.151 56.808 0.343 RESID 13 (F): CB 41.625 41.625 39.623 2.002 RESID 13 (F): H 8.606 8.606 8.379 0.227 RESID 18 (P): C 176.552 176.552 175.427 1.125 RESID 18 (P): CA 64.091 64.091 62.867 1.224 RESID 18 (P): CB 33.649 33.649 32.661 0.988 RESID 19 (D): N 121.094 121.094 119.421 1.673 RESID 19 (D): C 176.047 176.047 175.551 0.496 RESID 19 (D): CA 55.274 55.274 53.632 1.642 RESID 19 (D): CB 42.043 42.043 40.690 1.353 RESID 19 (D): H 8.372 8.372 8.367 0.005 RESID 20 (D): N 123.179 123.179 121.665 1.514 RESID 20 (D): C 176.790 176.790 176.358 0.432 RESID 20 (D): CA 55.095 55.095 54.881 0.214 RESID 20 (D): CB 41.834 41.834 41.088 0.746 RESID 20 (D): H 8.357 8.357 8.577 -0.220 RESID 21 (S): N 117.319 117.319 115.100 2.219 RESID 21 (S): C 175.218 175.218 172.986 2.232 RESID 21 (S): CA 60.134 60.134 59.118 1.016 RESID 21 (S): CB 64.701 64.701 64.181 0.520 RESID 21 (S): H 8.398 8.398 7.876 0.522 RESID 22 (S): N 117.994 117.994 115.906 2.088 RESID 22 (S): C 174.877 174.877 174.217 0.660 RESID 22 (S): CA 59.839 59.839 57.080 2.759 RESID 22 (S): CB 64.669 64.669 64.323 0.345 RESID 22 (S): H 8.314 8.314 8.254 0.060 RESID 23 (S): N 117.809 117.809 119.605 -1.796 RESID 23 (S): C 174.298 174.298 174.012 0.286 RESID 23 (S): CA 59.629 59.629 58.429 1.200 RESID 23 (S): CB 64.802 64.802 63.518 1.284 RESID 23 (S): H 8.143 8.143 8.867 -0.724 RESID 24 (D): N 122.829 122.829 120.725 2.104 RESID 24 (D): C 176.250 176.250 176.552 -0.302 RESID 24 (D): CA 55.493 55.493 55.059 0.434 RESID 24 (D): CB 41.841 41.841 41.285 0.556 RESID 24 (D): H 8.234 8.234 8.350 -0.116 RESID 25 (I): N 120.717 120.717 118.507 2.210 RESID 25 (I): C 176.204 176.204 175.648 0.556 RESID 25 (I): CA 62.556 62.556 61.735 0.821 RESID 25 (I): CB 39.668 39.668 39.483 0.185 RESID 25 (I): H 7.884 7.884 7.954 -0.070 RESID 26 (K): N 124.527 124.527 119.825 4.702 RESID 26 (K): C 176.616 176.616 176.236 0.380 RESID 26 (K): CA 57.192 57.192 55.385 1.807 RESID 26 (K): CB 33.809 33.809 34.843 -1.034 RESID 26 (K): H 8.164 8.164 7.648 0.516 RESID 27 (L): N 123.292 123.292 121.121 2.171 RESID 27 (L): C 177.077 177.077 176.972 0.105 RESID 27 (L): CA 56.173 56.173 55.392 0.781 RESID 27 (L): CB 43.317 43.317 42.555 0.762 RESID 27 (L): H 8.100 8.100 8.471 -0.371 RESID 28 (D): N 121.059 121.059 116.922 4.137 RESID 28 (D): C 176.929 176.929 176.091 0.838 RESID 28 (D): CA 55.348 55.348 54.918 0.430 RESID 28 (D): CB 42.075 42.075 41.354 0.721 RESID 28 (D): H 8.209 8.209 7.958 0.251 RESID 29 (G): N 110.032 110.032 106.767 3.265 RESID 29 (G): C 174.364 174.364 172.685 1.679 RESID 29 (G): CA 46.878 46.878 45.154 1.724 RESID 29 (G): H 8.274 8.274 8.793 -0.519 RESID 30 (A): N 124.102 124.102 123.122 0.980 RESID 30 (A): C 178.005 178.005 176.011 1.994 RESID 30 (A): CA 53.824 53.824 52.165 1.659 RESID 30 (A): CB 20.127 20.127 19.630 0.498 RESID 30 (A): H 8.085 8.085 8.140 -0.055 RESID 31 (K): N 119.810 119.810 122.608 -2.798 RESID 31 (K): C 176.650 176.650 175.800 0.850 RESID 31 (K): CA 57.472 57.472 56.187 1.285 RESID 31 (K): CB 33.948 33.948 32.897 1.052 RESID 31 (K): H 8.075 8.075 8.233 -0.158 RESID 32 (Q): N 121.045 121.045 120.419 0.626 RESID 32 (Q): C 175.862 175.862 174.804 1.058 RESID 32 (Q): CA 56.939 56.939 56.676 0.263 RESID 32 (Q): CB 30.194 30.194 29.035 1.159 RESID 32 (Q): H 8.182 8.182 8.653 -0.471 RESID 33 (R): N 122.683 122.683 122.342 0.341 RESID 33 (R): C 176.492 176.492 176.353 0.139 RESID 33 (R): CA 57.082 57.082 55.795 1.287 RESID 33 (R): CB 31.952 31.952 30.783 1.169 RESID 33 (R): H 8.288 8.288 8.711 -0.423 RESID 36 (K): C 176.028 176.028 175.050 0.978 RESID 36 (K): CA 57.223 57.223 56.053 1.170 RESID 36 (K): CB 34.262 34.262 32.333 1.929 RESID 37 (A): N 125.793 125.793 128.048 -2.255 RESID 37 (A): C 177.567 177.567 177.657 -0.090 RESID 37 (A): CA 53.568 53.568 52.228 1.340 RESID 37 (A): CB 20.408 20.408 19.494 0.914 RESID 37 (A): H 8.329 8.329 8.474 -0.145 RESID 38 (T): N 113.398 113.398 115.389 -1.991 RESID 38 (T): C 174.556 174.556 174.181 0.375 RESID 38 (T): CA 62.551 62.551 61.664 0.886 RESID 38 (T): CB 71.054 71.054 69.376 1.678 RESID 38 (T): H 8.007 8.007 8.182 -0.175 RESID 39 (V): N 120.865 120.865 122.109 -1.244 RESID 39 (V): C 175.523 175.523 173.896 1.627 RESID 39 (V): CA 63.100 63.100 62.777 0.323 RESID 39 (V): CB 34.044 34.044 32.240 1.804 RESID 39 (V): H 8.043 8.043 8.237 -0.194 RESID 40 (D): N 124.053 124.053 125.392 -1.339 RESID 40 (D): C 176.132 176.132 176.431 -0.299 RESID 40 (D): CA 55.281 55.281 53.602 1.679 RESID 40 (D): CB 42.219 42.219 40.961 1.258 RESID 40 (D): H 8.333 8.333 8.462 -0.129 RESID 41 (S): N 115.655 115.655 118.106 -2.451 RESID 41 (S): C 174.147 174.147 173.923 0.224 RESID 41 (S): CA 59.367 59.367 60.395 -1.028 RESID 41 (S): CB 65.027 65.027 63.219 1.808 RESID 41 (S): H 8.142 8.142 8.749 -0.607 RESID 42 (D): N 123.005 123.005 117.192 5.813 RESID 42 (D): C 176.578 176.578 175.160 1.418 RESID 42 (D): CA 55.439 55.439 53.807 1.632 RESID 42 (D): CB 42.404 42.404 42.835 -0.431 RESID 42 (D): H 8.433 8.433 8.022 0.411 RESID 43 (T): C 176.244 176.244 174.619 1.625 RESID 43 (T): CA 62.772 62.772 62.396 0.376 RESID 43 (T): CB 71.018 71.018 69.866 1.152 RESID 44 (Q): N 123.824 123.824 121.547 2.277 RESID 44 (Q): C 177.061 177.061 175.710 1.351 RESID 44 (Q): CA 57.279 57.279 55.081 2.198 RESID 44 (Q): CB 33.662 33.662 29.919 3.743 RESID 44 (Q): H 8.270 8.270 7.939 0.331 RESID 45 (L): N 122.159 122.159 119.876 2.283 RESID 45 (L): C 176.419 176.419 176.864 -0.445 RESID 45 (L): CA 56.118 56.118 54.792 1.325 RESID 45 (L): CB 42.621 42.621 42.053 0.567 RESID 45 (L): H 7.940 7.940 8.197 -0.257 RESID 46 (G): N 107.861 107.861 106.176 1.685 RESID 46 (G): C 171.538 171.538 172.548 -1.010 RESID 46 (G): CA 44.775 44.775 44.514 0.261 RESID 46 (G): H 8.566 8.566 7.881 0.685 RESID 47 (L): N 122.959 122.959 124.368 -1.409 RESID 47 (L): C 175.422 175.422 175.788 -0.366 RESID 47 (L): CA 54.331 54.331 53.776 0.555 RESID 47 (L): CB 48.343 48.343 45.395 2.949 RESID 47 (L): H 8.457 8.457 7.994 0.463 RESID 48 (T): N 112.144 112.144 114.123 -1.979 RESID 48 (T): C 172.347 172.347 173.059 -0.712 RESID 48 (T): CA 59.573 59.573 60.565 -0.992 RESID 48 (T): CB 72.843 72.843 71.924 0.919 RESID 48 (T): H 8.814 8.814 9.188 -0.374 RESID 49 (F): N 118.787 118.787 126.639 -7.852 RESID 49 (F): C 174.623 174.623 175.021 -0.398 RESID 49 (F): CA 55.737 55.737 57.181 -1.444 RESID 49 (F): CB 42.986 42.986 41.112 1.874 RESID 49 (F): H 8.455 8.455 8.422 0.033 RESID 50 (T): N 121.279 121.279 123.529 -2.250 RESID 50 (T): C 173.272 173.272 173.017 0.255 RESID 50 (T): CA 63.315 63.315 61.087 2.228 RESID 50 (T): CB 74.327 74.327 70.365 3.962 RESID 50 (T): H 9.372 9.372 8.967 0.405 RESID 51 (Y): N 126.005 126.005 125.352 0.653 RESID 51 (Y): C 174.837 174.837 175.587 -0.750 RESID 51 (Y): CA 56.860 56.860 56.595 0.265 RESID 51 (Y): CB 42.447 42.447 38.709 3.738 RESID 51 (Y): H 9.157 9.157 9.238 -0.081 RESID 52 (M): N 127.601 127.601 123.259 4.342 RESID 52 (M): C 174.466 174.466 174.952 -0.486 RESID 52 (M): CA 53.171 53.171 55.848 -2.677 RESID 52 (M): CB 29.467 29.467 32.696 -3.229 RESID 52 (M): H 7.998 7.998 8.097 -0.099 RESID 53 (F): N 123.918 123.918 126.322 -2.404 RESID 53 (F): C 173.685 173.685 175.267 -1.582 RESID 53 (F): CA 57.614 57.614 56.931 0.683 RESID 53 (F): CB 40.111 40.111 42.461 -2.350 RESID 53 (F): H 7.762 7.762 8.901 -1.139 RESID 54 (A): N 125.892 125.892 129.694 -3.802 RESID 54 (A): C 174.976 174.976 176.502 -1.526 RESID 54 (A): CA 51.443 51.443 53.007 -1.564 RESID 54 (A): CB 23.534 23.534 18.435 5.099 RESID 54 (A): H 8.396 8.396 8.395 0.001 RESID 55 (D): N 118.951 118.951 119.201 -0.250 RESID 55 (D): C 174.777 174.777 175.797 -1.020 RESID 55 (D): CA 59.139 59.139 55.789 3.350 RESID 55 (D): CB 40.948 40.948 39.141 1.808 RESID 55 (D): H 8.632 8.632 8.674 -0.042 RESID 56 (K): N 106.363 106.363 113.408 -7.045 RESID 56 (K): C 174.930 174.930 174.960 -0.030 RESID 56 (K): CA 55.870 55.870 56.752 -0.882 RESID 56 (K): CB 35.437 35.437 34.888 0.549 RESID 56 (K): H 7.300 7.300 7.893 -0.593 RESID 57 (W): N 115.784 115.784 118.858 -3.074 RESID 57 (W): C 173.960 173.960 174.729 -0.769 RESID 57 (W): CA 55.957 55.957 57.081 -1.124 RESID 57 (W): CB 35.176 35.176 33.811 1.365 RESID 57 (W): H 6.612 6.612 7.795 -1.183 RESID 58 (G): N 107.657 107.657 106.599 1.058 RESID 58 (G): C 172.720 172.720 171.931 0.789 RESID 58 (G): CA 45.784 45.784 46.126 -0.342 RESID 58 (G): H 9.271 9.271 8.466 0.805 RESID 59 (V): N 118.434 118.434 119.747 -1.313 RESID 59 (V): C 172.973 172.973 174.060 -1.087 RESID 59 (V): CA 60.638 60.638 59.919 0.719 RESID 59 (V): CB 36.036 36.036 33.879 2.157 RESID 59 (V): H 9.080 9.080 8.120 0.960 RESID 60 (E): N 127.915 127.915 125.366 2.549 RESID 60 (E): C 174.464 174.464 174.057 0.407 RESID 60 (E): CA 53.751 53.751 53.837 -0.086 RESID 60 (E): CB 36.042 36.042 34.562 1.480 RESID 60 (E): H 9.431 9.431 9.242 0.189 RESID 61 (L): N 127.764 127.764 125.700 2.064 RESID 61 (L): C 174.746 174.746 174.595 0.151 RESID 61 (L): CA 53.991 53.991 53.524 0.467 RESID 61 (L): CB 46.880 46.880 46.034 0.846 RESID 61 (L): H 8.730 8.730 8.177 0.553 RESID 62 (V): N 126.465 126.465 125.141 1.324 RESID 62 (V): C 174.453 174.453 174.577 -0.124 RESID 62 (V): CA 62.285 62.285 61.892 0.393 RESID 62 (V): CB 35.086 35.086 32.725 2.361 RESID 62 (V): H 9.068 9.068 8.411 0.657 RESID 63 (A): N 130.444 130.444 128.054 2.390 RESID 63 (A): C 174.030 174.030 175.000 -0.970 RESID 63 (A): CA 51.250 51.250 52.346 -1.096 RESID 63 (A): CB 23.503 23.503 22.252 1.251 RESID 63 (A): H 9.124 9.124 8.716 0.408 RESID 64 (A): N 121.285 121.285 124.945 -3.660 RESID 64 (A): C 176.843 176.843 176.848 -0.005 RESID 64 (A): CA 52.170 52.170 51.593 0.577 RESID 64 (A): CB 23.172 23.172 20.785 2.387 RESID 64 (A): H 7.995 7.995 8.460 -0.465 RESID 65 (T): N 109.734 109.734 117.133 -7.399 RESID 65 (T): C 176.739 176.739 172.529 4.210 RESID 65 (T): CA 61.660 61.660 59.651 2.009 RESID 65 (T): CB 68.341 68.341 69.719 -1.378 RESID 65 (T): H 8.108 8.108 8.173 -0.065 RESID 67 (F): N 123.676 123.676 123.978 -0.302 RESID 67 (F): CA 56.849 56.849 57.813 -0.964 RESID 67 (F): H 8.382 8.382 8.448 -0.066 RESID 74 (K): C 177.704 177.704 177.236 0.468 RESID 74 (K): CA 56.028 56.028 57.282 -1.254 RESID 74 (K): CB 34.062 34.062 32.118 1.944 RESID 75 (G): N 108.841 108.841 108.299 0.542 RESID 75 (G): C 174.405 174.405 173.776 0.629 RESID 75 (G): CA 46.712 46.712 44.915 1.797 RESID 75 (G): H 8.069 8.069 7.710 0.359 RESID 76 (L): N 120.093 120.093 121.920 -1.827 RESID 76 (L): C 176.997 176.997 176.095 0.902 RESID 76 (L): CA 56.180 56.180 55.184 0.996 RESID 76 (L): CB 45.997 45.997 42.589 3.408 RESID 76 (L): H 7.623 7.623 8.304 -0.681 RESID 79 (G): C 175.675 175.675 174.366 1.309 RESID 79 (G): CA 47.099 47.099 45.072 2.027 RESID 80 (L): N 130.062 130.062 121.566 8.496 RESID 80 (L): C 176.062 176.062 175.529 0.533 RESID 80 (L): CA 55.404 55.404 56.892 -1.488 RESID 80 (L): CB 43.006 43.006 41.386 1.620 RESID 80 (L): H 9.441 9.441 8.435 1.006 RESID 81 (D): N 124.816 124.816 121.022 3.794 RESID 81 (D): C 178.992 178.992 175.445 3.547 RESID 81 (D): CA 55.769 55.769 54.146 1.623 RESID 81 (D): CB 41.947 41.947 42.132 -0.185 RESID 81 (D): H 7.854 7.854 8.151 -0.297 RESID 91 (P): C 175.297 175.297 175.351 -0.054 RESID 91 (P): CA 61.833 61.833 62.992 -1.159 RESID 91 (P): CB 33.531 33.531 32.322 1.209 RESID 92 (A): N 123.521 123.521 120.992 2.529 RESID 92 (A): C 175.643 175.643 175.628 0.015 RESID 92 (A): CA 52.675 52.675 51.481 1.194 RESID 92 (A): CB 22.725 22.725 22.787 -0.062 RESID 92 (A): H 8.829 8.829 8.131 0.698 RESID 93 (T): N 117.599 117.599 116.685 0.914 RESID 93 (T): C 171.440 171.440 173.097 -1.657 RESID 93 (T): CA 62.066 62.066 61.837 0.229 RESID 93 (T): CB 72.352 72.352 71.120 1.232 RESID 93 (T): H 8.237 8.237 8.217 0.020 RESID 94 (L): N 129.530 129.530 128.219 1.311 RESID 94 (L): C 174.995 174.995 174.777 0.218 RESID 94 (L): CA 54.194 54.194 53.509 0.685 RESID 94 (L): CB 47.165 47.165 44.594 2.571 RESID 94 (L): H 8.732 8.732 8.424 0.308 RESID 95 (L): N 124.181 124.181 121.792 2.389 RESID 95 (L): C 175.270 175.270 174.205 1.065 RESID 95 (L): CA 55.533 55.533 54.219 1.314 RESID 95 (L): CB 46.672 46.672 45.572 1.101 RESID 95 (L): H 9.485 9.485 9.122 0.363 RESID 96 (L): N 123.444 123.444 116.462 6.982 RESID 96 (L): C 174.997 174.997 175.281 -0.284 RESID 96 (L): CA 55.313 55.313 53.915 1.398 RESID 96 (L): CB 45.148 45.148 45.681 -0.533 RESID 96 (L): H 8.836 8.836 8.861 -0.025 RESID 97 (Q): N 121.545 121.545 117.153 4.392 RESID 97 (Q): C 174.324 174.324 173.998 0.326 RESID 97 (Q): CA 55.388 55.388 54.072 1.316 RESID 97 (Q): CB 37.524 37.524 32.721 4.803 RESID 97 (Q): H 9.566 9.566 9.287 0.279 RESID 98 (Y): N 122.246 122.246 122.453 -0.207 RESID 98 (Y): C 173.409 173.409 173.950 -0.541 RESID 98 (Y): CA 55.655 55.655 56.690 -1.035 RESID 98 (Y): CB 43.208 43.208 42.043 1.165 RESID 98 (Y): H 9.053 9.053 9.219 -0.166 RESID 99 (Y): N 126.872 126.872 125.464 1.408 RESID 99 (Y): C 175.310 175.310 173.890 1.420 RESID 99 (Y): CA 54.756 54.756 54.773 -0.017 RESID 99 (Y): CB 39.635 39.635 37.842 1.793 RESID 99 (Y): H 8.344 8.344 7.158 1.186 RESID 100 (P): C 178.304 178.304 177.043 1.261 RESID 100 (P): CA 65.410 65.410 65.195 0.215 RESID 100 (P): CB 33.107 33.107 32.180 0.927 RESID 101 (M): N 114.703 114.703 112.013 2.690 RESID 101 (M): C 178.218 178.218 176.110 2.108 RESID 101 (M): CA 54.147 54.147 55.256 -1.109 RESID 101 (M): CB 30.956 30.956 33.239 -2.283 RESID 101 (M): H 9.432 9.432 7.859 1.573 RESID 102 (G): N 117.671 117.671 108.961 8.710 RESID 102 (G): C 175.611 175.611 174.124 1.487 RESID 102 (G): CA 47.452 47.452 46.559 0.892 RESID 102 (G): H 8.671 8.671 8.202 0.469 RESID 103 (G): N 111.298 111.298 110.282 1.016 RESID 103 (G): C 174.054 174.054 173.261 0.793 RESID 103 (G): CA 46.820 46.820 44.898 1.922 RESID 103 (G): H 9.436 9.436 8.390 1.046 RESID 104 (T): N 109.330 109.330 113.566 -4.236 RESID 104 (T): C 174.248 174.248 173.875 0.373 RESID 104 (T): CA 61.454 61.454 60.063 1.391 RESID 104 (T): CB 72.711 72.711 69.707 3.004 RESID 104 (T): H 7.321 7.321 7.481 -0.160 RESID 105 (N): C 175.032 175.032 175.404 -0.372 RESID 105 (N): CA 53.413 53.413 53.264 0.149 RESID 105 (N): CB 38.843 38.843 38.536 0.307 RESID 106 (S): N 113.116 113.116 115.290 -2.174 RESID 106 (S): C 175.961 175.961 173.931 2.030 RESID 106 (S): CA 59.289 59.289 58.817 0.472 RESID 106 (S): CB 65.208 65.208 63.998 1.210 RESID 106 (S): H 7.487 7.487 7.378 0.109 RESID 107 (A): N 132.317 132.317 122.576 9.741 RESID 107 (A): C 176.554 176.554 175.451 1.103 RESID 107 (A): CA 54.999 54.999 51.537 3.462 RESID 107 (A): CB 19.530 19.530 18.554 0.976 RESID 107 (A): H 8.891 8.891 8.337 0.554 RESID 108 (F): N 116.265 116.265 112.492 3.773 RESID 108 (F): C 174.254 174.254 172.978 1.276 RESID 108 (F): CA 56.664 56.664 56.144 0.520 RESID 108 (F): CB 41.235 41.235 40.138 1.097 RESID 108 (F): H 7.592 7.592 7.096 0.496 RESID 109 (Q): N 128.401 128.401 121.839 6.562 RESID 109 (Q): C 172.298 172.298 174.425 -2.127 RESID 109 (Q): CA 52.937 52.937 52.737 0.200 RESID 109 (Q): CB 29.980 29.980 30.398 -0.419 RESID 109 (Q): H 9.095 9.095 8.447 0.648 RESID 110 (P): C 175.005 175.005 175.484 -0.479 RESID 110 (P): CA 62.224 62.224 62.764 -0.541 RESID 110 (P): CB 34.129 34.129 32.133 1.996 RESID 111 (Y): N 115.731 115.731 119.055 -3.324 RESID 111 (Y): C 173.783 173.783 173.372 0.411 RESID 111 (Y): CA 57.072 57.072 55.066 2.006 RESID 111 (Y): CB 39.435 39.435 41.067 -1.632 RESID 111 (Y): H 8.510 8.510 7.908 0.602 RESID 112 (G): N 103.737 103.737 108.048 -4.311 RESID 112 (G): C 172.014 172.014 172.607 -0.593 RESID 112 (G): CA 44.644 44.644 44.124 0.520 RESID 112 (G): H 8.149 8.149 8.705 -0.556 RESID 113 (G): N 108.372 108.372 110.036 -1.664 RESID 113 (G): C 171.486 171.486 172.038 -0.552 RESID 113 (G): CA 46.840 46.840 45.766 1.074 RESID 113 (G): H 9.028 9.028 9.146 -0.118 RESID 114 (L): N 120.469 120.469 119.096 1.373 RESID 114 (L): C 175.878 175.878 175.666 0.212 RESID 114 (L): CA 54.611 54.611 52.520 2.091 RESID 114 (L): CB 48.977 48.977 46.275 2.702 RESID 114 (L): H 8.741 8.741 7.929 0.812 RESID 115 (G): N 111.145 111.145 106.198 4.947 RESID 115 (G): C 171.336 171.336 172.432 -1.096 RESID 115 (G): CA 47.855 47.855 44.936 2.919 RESID 115 (G): H 8.952 8.952 8.876 0.076 RESID 116 (V): N 118.641 118.641 119.164 -0.523 RESID 116 (V): C 172.617 172.617 174.299 -1.682 RESID 116 (V): CA 60.716 60.716 61.455 -0.739 RESID 116 (V): CB 37.372 37.372 36.197 1.175 RESID 116 (V): H 8.844 8.844 8.741 0.103 RESID 117 (N): N 123.839 123.839 122.823 1.016 RESID 117 (N): C 171.105 171.105 173.502 -2.397 RESID 117 (N): CA 52.942 52.942 52.571 0.371 RESID 117 (N): CB 44.578 44.578 42.002 2.576 RESID 117 (N): H 9.647 9.647 8.290 1.357 RESID 118 (Y): N 125.160 125.160 127.860 -2.700 RESID 118 (Y): C 174.349 174.349 173.861 0.488 RESID 118 (Y): CA 56.557 56.557 56.949 -0.392 RESID 118 (Y): CB 42.564 42.564 42.062 0.502 RESID 118 (Y): H 8.989 8.989 8.332 0.657 RESID 119 (T): N 124.319 124.319 120.584 3.735 RESID 119 (T): C 171.231 171.231 173.631 -2.400 RESID 119 (T): CA 62.951 62.951 60.278 2.673 RESID 119 (T): CB 72.427 72.427 70.642 1.785 RESID 119 (T): H 8.806 8.806 8.092 0.714 RESID 120 (T): N 119.978 119.978 115.482 4.496 RESID 120 (T): C 171.174 171.174 173.582 -2.408 RESID 120 (T): CA 59.197 59.197 61.510 -2.313 RESID 120 (T): CB 72.088 72.088 69.615 2.473 RESID 120 (T): H 7.559 7.559 8.077 -0.518 RESID 121 (F): C 175.289 175.289 175.892 -0.603 RESID 121 (F): CB 44.369 44.369 41.270 3.099 RESID 122 (F): N 117.578 117.578 123.565 -5.987 RESID 122 (F): C 172.555 172.555 175.273 -2.718 RESID 122 (F): CA 56.884 56.884 58.585 -1.701 RESID 122 (F): CB 40.231 40.231 39.954 0.277 RESID 122 (F): H 8.541 8.541 8.715 -0.174 RESID 123 (D): N 116.448 116.448 121.982 -5.534 RESID 123 (D): C 175.240 175.240 174.749 0.491 RESID 123 (D): CA 55.834 55.834 53.378 2.456 RESID 123 (D): CB 39.844 39.844 42.043 -2.199 RESID 123 (D): H 8.940 8.940 7.707 1.233 RESID 124 (E): C 177.545 177.545 175.404 2.141 RESID 124 (E): CA 59.890 59.890 56.137 3.753 RESID 124 (E): CB 29.458 29.458 32.577 -3.119 RESID 125 (D): N 126.424 126.424 122.278 4.146 RESID 125 (D): C 176.191 176.191 176.863 -0.672 RESID 125 (D): CA 54.011 54.011 54.307 -0.296 RESID 125 (D): CB 43.549 43.549 41.208 2.341 RESID 125 (D): H 9.100 9.100 8.552 0.548 RESID 126 (L): N 127.990 127.990 121.333 6.657 RESID 126 (L): C 175.808 175.808 176.603 -0.795 RESID 126 (L): CA 56.268 56.268 54.412 1.856 RESID 126 (L): CB 44.856 44.856 42.473 2.383 RESID 126 (L): H 8.570 8.570 7.514 1.056 RESID 127 (A): N 124.126 124.126 121.516 2.610 RESID 127 (A): C 179.833 179.833 177.378 2.455 RESID 127 (A): CA 52.721 52.721 52.298 0.423 RESID 127 (A): CB 20.059 20.059 19.172 0.887 RESID 127 (A): H 7.885 7.885 8.107 -0.222 RESID 129 (N): C 176.927 176.927 174.757 2.170 RESID 129 (N): CB 37.473 37.473 38.685 -1.212 RESID 130 (R): N 117.748 117.748 126.250 -8.502 RESID 130 (R): C 179.430 179.430 176.950 2.480 RESID 130 (R): CA 56.843 56.843 59.780 -2.937 RESID 130 (R): CB 30.326 30.326 30.829 -0.503 RESID 130 (R): H 7.435 7.435 8.537 -1.102 RESID 131 (K): N 122.261 122.261 116.971 5.290 RESID 131 (K): C 180.937 180.937 177.231 3.706 RESID 131 (K): CA 60.461 60.461 58.190 2.271 RESID 131 (K): CB 32.911 32.911 31.567 1.344 RESID 131 (K): H 7.945 7.945 8.376 -0.431 RESID 132 (A): N 122.083 122.083 121.687 0.396 RESID 132 (A): C 178.748 178.748 178.949 -0.201 RESID 132 (A): CA 55.369 55.369 54.254 1.115 RESID 132 (A): CB 19.129 19.129 18.156 0.973 RESID 132 (A): H 7.770 7.770 8.099 -0.329 RESID 133 (Q): N 116.102 116.102 115.257 0.845 RESID 133 (Q): C 175.525 175.525 176.064 -0.539 RESID 133 (Q): CA 57.098 57.098 55.512 1.586 RESID 133 (Q): CB 30.355 30.355 30.299 0.056 RESID 133 (Q): H 7.302 7.302 8.047 -0.745 RESID 134 (G): N 104.444 104.444 108.047 -3.603 RESID 134 (G): C 174.460 174.460 174.169 0.291 RESID 134 (G): CA 45.882 45.882 45.117 0.765 RESID 134 (G): H 7.596 7.596 7.876 -0.280 RESID 135 (F): N 119.775 119.775 119.566 0.209 RESID 135 (F): C 174.922 174.922 175.601 -0.679 RESID 135 (F): CA 58.894 58.894 58.489 0.405 RESID 135 (F): CB 40.291 40.291 40.044 0.248 RESID 135 (F): H 7.737 7.737 7.820 -0.083 RESID 136 (S): N 115.673 115.673 116.941 -1.268 RESID 136 (S): C 174.415 174.415 174.202 0.213 RESID 136 (S): CA 59.679 59.679 58.568 1.111 RESID 136 (S): CB 66.246 66.246 63.741 2.505 RESID 136 (S): H 8.862 8.862 8.599 0.263 RESID 137 (S): N 114.341 114.341 115.804 -1.463 RESID 137 (S): C 172.164 172.164 174.288 -2.124 RESID 137 (S): CA 58.955 58.955 57.276 1.679 RESID 137 (S): CB 65.592 65.592 64.001 1.591 RESID 137 (S): H 7.912 7.912 7.994 -0.082 RESID 138 (M): N 120.555 120.555 122.386 -1.831 RESID 138 (M): C 173.189 173.189 176.707 -3.518 RESID 138 (M): CA 55.879 55.879 57.126 -1.247 RESID 138 (M): CB 36.962 36.962 33.280 3.682 RESID 138 (M): H 8.461 8.461 8.393 0.068 RESID 141 (Q): C 176.182 176.182 175.097 1.085 RESID 141 (Q): CB 31.435 31.435 30.637 0.798 RESID 142 (D): N 124.414 124.414 120.262 4.152 RESID 142 (D): C 175.702 175.702 174.879 0.823 RESID 142 (D): CA 56.307 56.307 53.498 2.809 RESID 142 (D): CB 41.738 41.738 41.402 0.336 RESID 142 (D): H 8.728 8.728 8.332 0.396 RESID 143 (S): N 114.920 114.920 116.909 -1.989 RESID 143 (S): C 172.289 172.289 173.796 -1.507 RESID 143 (S): CA 57.652 57.652 58.089 -0.437 RESID 143 (S): CB 66.215 66.215 63.797 2.418 RESID 143 (S): H 8.703 8.703 8.071 0.632 RESID 144 (W): N 126.444 126.444 121.539 4.905 RESID 144 (W): C 177.307 177.307 175.200 2.107 RESID 144 (W): CA 56.875 56.875 55.620 1.255 RESID 144 (W): CB 33.364 33.364 31.822 1.542 RESID 144 (W): H 8.101 8.101 7.558 0.543 RESID 145 (G): N 108.757 108.757 108.135 0.622 RESID 145 (G): C 171.985 171.985 172.178 -0.193 RESID 145 (G): CA 46.548 46.548 43.998 2.550 RESID 145 (G): H 8.889 8.889 8.243 0.646 RESID 146 (L): N 121.579 121.579 120.563 1.016 RESID 146 (L): C 174.909 174.909 175.832 -0.923 RESID 146 (L): CA 56.175 56.175 54.035 2.140 RESID 146 (L): CB 45.163 45.163 46.395 -1.232 RESID 146 (L): H 9.035 9.035 8.575 0.461 RESID 147 (A): N 121.342 121.342 127.968 -6.626 RESID 147 (A): C 175.588 175.588 176.254 -0.666 RESID 147 (A): CA 50.934 50.934 50.040 0.894 RESID 147 (A): CB 25.105 25.105 22.655 2.450 RESID 147 (A): H 8.123 8.123 9.093 -0.970 RESID 148 (G): N 106.598 106.598 105.768 0.830 RESID 148 (G): C 171.829 171.829 172.576 -0.747 RESID 148 (G): CA 44.748 44.748 44.163 0.584 RESID 148 (G): H 9.216 9.216 8.246 0.970 RESID 149 (E): N 122.775 122.775 122.666 0.109 RESID 149 (E): C 174.078 174.078 174.097 -0.019 RESID 149 (E): CA 55.802 55.802 55.525 0.277 RESID 149 (E): CB 38.415 38.415 34.001 4.414 RESID 149 (E): H 8.493 8.493 8.647 -0.154 RESID 150 (L): N 126.310 126.310 127.101 -0.791 RESID 150 (L): C 174.309 174.309 174.273 0.036 RESID 150 (L): CA 54.942 54.942 54.322 0.620 RESID 150 (L): CB 48.491 48.491 45.845 2.646 RESID 150 (L): H 8.580 8.580 7.925 0.655 RESID 151 (G): N 109.909 109.909 111.234 -1.325 RESID 151 (G): C 170.538 170.538 171.279 -0.741 RESID 151 (G): CA 46.620 46.620 45.731 0.889 RESID 151 (G): H 8.115 8.115 7.697 0.418 RESID 152 (F): N 111.012 111.012 116.054 -5.042 RESID 152 (F): C 171.455 171.455 173.968 -2.513 RESID 152 (F): CA 58.712 58.712 56.828 1.884 RESID 152 (F): CB 42.495 42.495 43.542 -1.047 RESID 152 (F): H 8.365 8.365 9.011 -0.646 RESID 153 (D): N 119.057 119.057 120.989 -1.932 RESID 153 (D): C 176.522 176.522 175.171 1.351 RESID 153 (D): CA 53.466 53.466 53.459 0.007 RESID 153 (D): CB 45.097 45.097 42.224 2.873 RESID 153 (D): H 8.014 8.014 8.632 -0.618 RESID 154 (Y): N 123.640 123.640 127.404 -3.764 RESID 154 (Y): C 175.593 175.593 175.400 0.193 RESID 154 (Y): CA 57.888 57.888 57.453 0.435 RESID 154 (Y): CB 42.822 42.822 37.900 4.923 RESID 154 (Y): H 9.744 9.744 8.827 0.917 RESID 155 (M): N 126.409 126.409 122.349 4.060 RESID 155 (M): C 174.938 174.938 175.329 -0.391 RESID 155 (M): CA 55.410 55.410 55.899 -0.489 RESID 155 (M): CB 29.170 29.170 33.172 -4.002 RESID 155 (M): H 8.659 8.659 7.973 0.686 RESID 156 (L): N 125.396 125.396 124.395 1.001 RESID 156 (L): C 177.567 177.567 177.941 -0.374 RESID 156 (L): CA 56.573 56.573 55.136 1.437 RESID 156 (L): CB 43.912 43.912 43.231 0.681 RESID 156 (L): H 9.232 9.232 8.283 0.949 RESID 157 (N): N 114.903 114.903 114.901 0.002 RESID 157 (N): C 173.568 173.568 175.743 -2.175 RESID 157 (N): CA 53.192 53.192 54.812 -1.620 RESID 157 (N): CB 37.911 37.911 36.975 0.936 RESID 157 (N): H 8.099 8.099 8.078 0.021 RESID 158 (E): N 114.724 114.724 117.439 -2.715 RESID 158 (E): C 176.032 176.032 177.304 -1.272 RESID 158 (E): CA 60.678 60.678 58.017 2.661 RESID 158 (E): CB 30.515 30.515 30.528 -0.013 RESID 158 (E): H 8.625 8.625 8.830 -0.205 RESID 159 (H): N 111.022 111.022 113.449 -2.427 RESID 159 (H): C 173.158 173.158 174.038 -0.880 RESID 159 (H): CA 57.436 57.436 56.148 1.288 RESID 159 (H): CB 33.392 33.392 31.507 1.885 RESID 159 (H): H 8.201 8.201 7.771 0.430 RESID 160 (A): N 122.967 122.967 120.873 2.094 RESID 160 (A): C 176.212 176.212 174.670 1.542 RESID 160 (A): CA 52.322 52.322 51.491 0.831 RESID 160 (A): CB 22.426 22.426 21.184 1.242 RESID 160 (A): H 8.389 8.389 6.883 1.506 RESID 161 (L): N 116.648 116.648 115.386 1.262 RESID 161 (L): C 174.922 174.922 174.800 0.122 RESID 161 (L): CA 54.885 54.885 53.913 0.972 RESID 161 (L): CB 46.495 46.495 44.940 1.555 RESID 161 (L): H 8.616 8.616 8.354 0.262 RESID 162 (F): N 121.938 121.938 118.584 3.354 RESID 162 (F): C 171.989 171.989 174.053 -2.064 RESID 162 (F): CA 57.018 57.018 56.687 0.331 RESID 162 (F): CB 44.089 44.089 43.042 1.047 RESID 162 (F): H 9.221 9.221 8.261 0.960 RESID 163 (N): N 127.932 127.932 122.868 5.064 RESID 163 (N): C 171.357 171.357 173.370 -2.013 RESID 163 (N): CA 52.949 52.949 52.762 0.187 RESID 163 (N): CB 47.040 47.040 42.311 4.729 RESID 163 (N): H 7.735 7.735 8.089 -0.354 RESID 164 (M): N 120.121 120.121 125.689 -5.568 RESID 164 (M): C 172.837 172.837 173.263 -0.426 RESID 164 (M): CA 55.914 55.914 54.163 1.751 RESID 164 (M): CB 38.643 38.643 36.563 2.080 RESID 164 (M): H 7.092 7.092 9.308 -2.216 RESID 165 (A): N 120.745 120.745 127.408 -6.663 RESID 165 (A): C 174.047 174.047 174.078 -0.031 RESID 165 (A): CA 52.414 52.414 51.279 1.135 RESID 165 (A): CB 23.143 23.143 22.445 0.698 RESID 165 (A): H 8.370 8.370 8.275 0.095 RESID 166 (V): N 118.385 118.385 113.919 4.466 RESID 166 (V): C 172.556 172.556 175.115 -2.559 RESID 166 (V): CA 60.628 60.628 60.166 0.462 RESID 166 (V): CB 36.127 36.127 33.230 2.897 RESID 166 (V): H 8.723 8.723 8.414 0.309 RESID 167 (W): N 123.258 123.258 128.300 -5.042 RESID 167 (W): C 174.016 174.016 175.605 -1.589 RESID 167 (W): CA 57.604 57.604 55.535 2.069 RESID 167 (W): CB 33.659 33.659 30.056 3.603 RESID 167 (W): H 9.312 9.312 8.073 1.239 RESID 168 (Y): N 121.455 121.455 127.595 -6.140 RESID 168 (Y): C 175.110 175.110 176.065 -0.955 RESID 168 (Y): CA 57.186 57.186 58.572 -1.386 RESID 168 (Y): CB 42.440 42.440 40.226 2.214 RESID 168 (Y): H 8.398 8.398 8.337 0.061 RESID 169 (M): N 124.800 124.800 125.708 -0.908 RESID 169 (M): C 172.688 172.688 175.805 -3.117 RESID 169 (M): CA 55.640 55.640 56.245 -0.605 RESID 169 (M): CB 34.143 34.143 33.060 1.083 RESID 169 (M): H 8.131 8.131 8.050 0.081 RESID 170 (D): N 122.780 122.780 122.204 0.576 RESID 170 (D): C 174.864 174.864 176.545 -1.681 RESID 170 (D): CA 54.883 54.883 53.821 1.062 RESID 170 (D): CB 41.678 41.678 41.803 -0.125 RESID 170 (D): H 8.191 8.191 8.264 -0.073 RESID 171 (I): N 127.252 127.252 120.938 6.314 RESID 171 (I): C 174.476 174.476 174.822 -0.346 RESID 171 (I): CA 60.943 60.943 60.825 0.118 RESID 171 (I): CB 40.521 40.521 38.803 1.718 RESID 171 (I): H 7.805 7.805 8.411 -0.606 RESID 172 (D): N 129.369 129.369 126.397 2.972 RESID 172 (D): C 174.520 174.520 175.977 -1.457 RESID 172 (D): CA 53.801 53.801 52.829 0.972 RESID 172 (D): CB 43.089 43.089 44.104 -1.015 RESID 172 (D): H 8.541 8.541 8.461 0.080 RESID 173 (T): N 118.920 118.920 113.739 5.181 RESID 173 (T): C 172.170 172.170 174.707 -2.537 RESID 173 (T): CA 60.936 60.936 62.124 -1.188 RESID 173 (T): CB 70.002 70.002 69.229 0.773 RESID 173 (T): H 8.814 8.814 8.252 0.562 RESID 176 (S): C 174.672 174.672 174.309 0.363 RESID 176 (S): CA 58.834 58.834 58.307 0.527 RESID 176 (S): CB 64.984 64.984 63.709 1.275 RESID 177 (I): N 121.645 121.645 117.992 3.653 RESID 177 (I): C 174.945 174.945 174.494 0.451 RESID 177 (I): CA 62.346 62.346 60.987 1.359 RESID 177 (I): CB 40.139 40.139 37.505 2.634 RESID 177 (I): H 7.993 7.993 7.864 0.129 RESID 178 (N): N 127.223 127.223 120.399 6.824 RESID 178 (N): C 179.120 179.120 175.917 3.203 RESID 178 (N): CA 55.663 55.663 53.071 2.592 RESID 178 (N): CB 41.919 41.919 39.243 2.675 RESID 178 (N): H 7.882 7.882 7.763 0.119 RESID 182 (A): N 124.095 124.095 125.393 -1.298 RESID 182 (A): C 177.680 177.680 176.560 1.120 RESID 182 (A): CA 54.216 54.216 51.465 2.751 RESID 182 (A): CB 19.769 19.769 19.138 0.631 RESID 182 (A): H 8.100 8.100 8.357 -0.257 RESID 183 (L): N 118.394 118.394 122.931 -4.537 RESID 183 (L): C 177.352 177.352 177.310 0.042 RESID 183 (L): CA 55.827 55.827 54.893 0.934 RESID 183 (L): CB 43.184 43.184 42.279 0.905 RESID 183 (L): H 7.854 7.854 8.295 -0.441 RESID 184 (G): N 107.897 107.897 106.860 1.037 RESID 184 (G): C 174.288 174.288 173.550 0.738 RESID 184 (G): CA 46.676 46.676 44.388 2.288 RESID 184 (G): H 7.883 7.883 8.201 -0.318 RESID 185 (V): N 118.254 118.254 119.698 -1.444 RESID 185 (V): C 175.475 175.475 176.539 -1.064 RESID 185 (V): CA 63.048 63.048 64.186 -1.139 RESID 185 (V): CB 33.471 33.471 32.360 1.111 RESID 185 (V): H 7.676 7.676 8.724 -1.048 RESID 186 (N): N 121.756 121.756 114.250 7.506 RESID 186 (N): C 174.724 174.724 175.929 -1.205 RESID 186 (N): CA 54.593 54.593 53.663 0.930 RESID 186 (N): CB 39.898 39.898 40.144 -0.246 RESID 186 (N): H 8.331 8.331 8.484 -0.153 RESID 187 (K): N 120.959 120.959 119.729 1.230 RESID 187 (K): C 174.652 174.652 176.022 -1.370 RESID 187 (K): CA 57.198 57.198 56.693 0.505 RESID 187 (K): CB 34.043 34.043 33.216 0.827 RESID 187 (K): H 8.031 8.031 8.017 0.014 RESID 189 (K): C 176.088 176.088 175.775 0.313 RESID 189 (K): CA 57.442 57.442 56.172 1.270 RESID 190 (V): N 121.122 121.122 119.754 1.368 RESID 190 (V): C 175.545 175.545 174.637 0.908 RESID 190 (V): CA 63.121 63.121 62.612 0.509 RESID 190 (V): CB 33.948 33.948 31.076 2.872 RESID 190 (V): H 8.067 8.067 8.123 -0.056 RESID 191 (D): N 124.022 124.022 120.846 3.176 RESID 191 (D): C 175.710 175.710 175.785 -0.075 RESID 191 (D): CA 55.269 55.269 54.087 1.182 RESID 191 (D): CB 41.978 41.978 40.236 1.742 RESID 191 (D): H 8.282 8.282 8.390 -0.108 RESID 192 (V): N 118.928 118.928 117.559 1.369 RESID 192 (V): C 175.433 175.433 176.229 -0.796 RESID 192 (V): CA 62.820 62.820 62.161 0.659 RESID 192 (V): CB 34.105 34.105 32.920 1.185 RESID 192 (V): H 7.877 7.877 7.533 0.344 RESID 193 (D): N 124.364 124.364 122.288 2.076 RESID 193 (D): C 176.118 176.118 176.678 -0.560 RESID 193 (D): CA 55.211 55.211 55.577 -0.366 RESID 193 (D): CB 42.033 42.033 41.769 0.265 RESID 193 (D): H 8.335 8.335 8.317 0.018 RESID 198 (V): N 126.400 126.400 115.867 10.533 RESID 198 (V): C 174.600 174.600 173.911 0.689 RESID 198 (V): CA 60.440 60.440 62.226 -1.786 RESID 198 (V): CB 35.100 35.100 33.986 1.114 RESID 198 (V): H 8.474 8.474 8.518 -0.044 RESID 199 (Y): N 123.900 123.900 126.272 -2.372 RESID 199 (Y): C 173.600 173.600 175.857 -2.257 RESID 199 (Y): CA 55.510 55.510 57.290 -1.780 RESID 199 (Y): CB 40.630 40.630 41.042 -0.412 RESID 199 (Y): H 8.748 8.748 8.721 0.027 RESID 200 (M): N 123.700 123.700 120.934 2.766 RESID 200 (M): CA 49.420 49.420 54.620 -5.200 RESID 200 (M): H 9.057 9.057 8.564 0.493 RESID 201 (I): C 174.016 174.016 174.617 -0.601 RESID 201 (I): CA 60.474 60.474 59.420 1.054 RESID 201 (I): CB 42.435 42.435 41.644 0.791 RESID 202 (G): N 113.215 113.215 110.506 2.709 RESID 202 (G): C 170.124 170.124 171.795 -1.671 RESID 202 (G): CA 47.560 47.560 44.193 3.367 RESID 202 (G): H 8.646 8.646 8.402 0.244 RESID 203 (F): N 116.782 116.782 117.265 -0.483 RESID 203 (F): C 174.063 174.063 174.784 -0.721 RESID 203 (F): CA 56.451 56.451 56.697 -0.246 RESID 203 (F): CB 45.699 45.699 43.672 2.027 RESID 203 (F): H 8.482 8.482 8.566 -0.084 RESID 204 (G): N 105.936 105.936 106.905 -0.969 RESID 204 (G): C 171.097 171.097 171.656 -0.559 RESID 204 (G): CA 47.474 47.474 45.217 2.257 RESID 204 (G): H 9.003 9.003 8.096 0.907 RESID 205 (Y): N 121.196 121.196 118.903 2.293 RESID 205 (Y): C 172.994 172.994 173.225 -0.231 RESID 205 (Y): CA 57.686 57.686 57.187 0.499 RESID 205 (Y): CB 45.190 45.190 42.819 2.371 RESID 205 (Y): H 9.413 9.413 9.085 0.328 RESID 206 (K): N 126.788 126.788 125.773 1.015 RESID 206 (K): C 174.161 174.161 175.380 -1.219 RESID 206 (K): CA 55.430 55.430 54.856 0.574 RESID 206 (K): CB 35.425 35.425 33.950 1.475 RESID 206 (K): H 8.364 8.364 7.937 0.427 RESID 207 (F): N 126.168 126.168 122.238 3.930 RESID 207 (F): C 175.094 175.094 175.958 -0.864 RESID 207 (F): CA 58.690 58.690 59.332 -0.642 RESID 207 (F): CB 41.663 41.663 39.852 1.811 RESID 207 (F): H 9.308 9.308 8.149 1.159 RESID 208 (L): N 123.199 123.199 124.473 -1.274 RESID 208 (L): C 176.580 176.580 176.665 -0.085 RESID 208 (L): CA 55.471 55.471 54.419 1.052 RESID 208 (L): CB 44.713 44.713 44.793 -0.080 RESID 208 (L): H 8.376 8.376 8.311 0.065 RESID 209 (E): N 121.960 121.960 122.675 -0.715 RESID 209 (E): C 176.226 176.226 176.611 -0.385 RESID 209 (E): CA 57.732 57.732 56.989 0.743 RESID 209 (E): CB 31.453 31.453 30.218 1.235 RESID 209 (E): H 8.500 8.500 8.746 -0.246 N HA C CA CB H RESID 3 (K): -2.206 ----- -0.980 0.365 -1.398 0.623 RESID 4 (A): -1.148 ----- -0.001 0.534 0.883 0.358 RESID 5 (G): 0.748 ----- -0.551 0.148 ----- 1.204 RESID 6 (D): -0.537 ----- -0.552 0.843 -0.091 -0.064 RESID 7 (F): -1.901 ----- -0.616 -1.674 4.738 -0.302 RESID 8 (I): 3.573 ----- -0.659 3.564 4.285 0.913 RESID 9 (I): 2.153 ----- -0.657 0.242 3.155 -0.076 RESID 10 (R): -0.660 ----- -0.648 0.669 -1.601 0.025 RESID 11 (G): -0.989 ----- -0.234 -0.440 ----- 0.253 RESID 12 (G): -0.485 ----- -0.521 3.511 ----- 0.620 RESID 13 (F): 1.437 ----- -2.161 0.343 2.002 0.227 RESID 18 (P): ----- ----- 1.125 1.224 0.988 ----- RESID 19 (D): 1.673 ----- 0.496 1.642 1.353 0.005 RESID 20 (D): 1.514 ----- 0.432 0.214 0.746 -0.220 RESID 21 (S): 2.219 ----- 2.232 1.016 0.520 0.522 RESID 22 (S): 2.088 ----- 0.660 2.759 0.345 0.060 RESID 23 (S): -1.796 ----- 0.286 1.200 1.284 -0.724 RESID 24 (D): 2.104 ----- -0.302 0.434 0.556 -0.116 RESID 25 (I): 2.210 ----- 0.556 0.821 0.185 -0.070 RESID 26 (K): 4.702 ----- 0.380 1.807 -1.034 0.516 RESID 27 (L): 2.171 ----- 0.105 0.781 0.762 -0.371 RESID 28 (D): 4.137 ----- 0.838 0.430 0.721 0.251 RESID 29 (G): 3.265 ----- 1.679 1.724 ----- -0.519 RESID 30 (A): 0.980 ----- 1.994 1.659 0.498 -0.055 RESID 31 (K): -2.798 ----- 0.850 1.285 1.052 -0.158 RESID 32 (Q): 0.626 ----- 1.058 0.263 1.159 -0.471 RESID 33 (R): 0.341 ----- 0.139 1.287 1.169 -0.423 RESID 36 (K): ----- ----- 0.978 1.170 1.929 ----- RESID 37 (A): -2.255 ----- -0.090 1.340 0.914 -0.145 RESID 38 (T): -1.991 ----- 0.375 0.886 1.678 -0.175 RESID 39 (V): -1.244 ----- 1.627 0.323 1.804 -0.194 RESID 40 (D): -1.339 ----- -0.299 1.679 1.258 -0.129 RESID 41 (S): -2.451 ----- 0.224 -1.028 1.808 -0.607 RESID 42 (D): 5.813 ----- 1.418 1.632 -0.431 0.411 RESID 43 (T): ----- ----- 1.625 0.376 1.152 ----- RESID 44 (Q): 2.277 ----- 1.351 2.198 3.743 0.331 RESID 45 (L): 2.283 ----- -0.445 1.325 0.567 -0.257 RESID 46 (G): 1.685 ----- -1.010 0.261 ----- 0.685 RESID 47 (L): -1.409 ----- -0.366 0.555 2.949 0.463 RESID 48 (T): -1.979 ----- -0.712 -0.992 0.919 -0.374 RESID 49 (F): -7.852 ----- -0.398 -1.444 1.874 0.033 RESID 50 (T): -2.250 ----- 0.255 2.228 3.962 0.405 RESID 51 (Y): 0.653 ----- -0.750 0.265 3.738 -0.081 RESID 52 (M): 4.342 ----- -0.486 -2.677 -3.229 -0.099 RESID 53 (F): -2.404 ----- -1.582 0.683 -2.350 -1.139 RESID 54 (A): -3.802 ----- -1.526 -1.564 5.099 0.001 RESID 55 (D): -0.250 ----- -1.020 3.350 1.808 -0.042 RESID 56 (K): -7.045 ----- -0.030 -0.882 0.549 -0.593 RESID 57 (W): -3.074 ----- -0.769 -1.124 1.365 -1.183 RESID 58 (G): 1.058 ----- 0.789 -0.342 ----- 0.805 RESID 59 (V): -1.313 ----- -1.087 0.719 2.157 0.960 RESID 60 (E): 2.549 ----- 0.407 -0.086 1.480 0.189 RESID 61 (L): 2.064 ----- 0.151 0.467 0.846 0.553 RESID 62 (V): 1.324 ----- -0.124 0.393 2.361 0.657 RESID 63 (A): 2.390 ----- -0.970 -1.096 1.251 0.408 RESID 64 (A): -3.660 ----- -0.005 0.577 2.387 -0.465 RESID 65 (T): -7.399 ----- 4.210 2.009 -1.378 -0.065 RESID 67 (F): -0.302 ----- ----- -0.964 ----- -0.066 RESID 74 (K): ----- ----- 0.468 -1.254 1.944 ----- RESID 75 (G): 0.542 ----- 0.629 1.797 ----- 0.359 RESID 76 (L): -1.827 ----- 0.902 0.996 3.408 -0.681 RESID 79 (G): ----- ----- 1.309 2.027 ----- ----- RESID 80 (L): 8.496 ----- 0.533 -1.488 1.620 1.006 RESID 81 (D): 3.794 ----- 3.547 1.623 -0.185 -0.297 RESID 91 (P): ----- ----- -0.054 -1.159 1.209 ----- RESID 92 (A): 2.529 ----- 0.015 1.194 -0.062 0.698 RESID 93 (T): 0.914 ----- -1.657 0.229 1.232 0.020 RESID 94 (L): 1.311 ----- 0.218 0.685 2.571 0.308 RESID 95 (L): 2.389 ----- 1.065 1.314 1.101 0.363 RESID 96 (L): 6.982 ----- -0.284 1.398 -0.533 -0.025 RESID 97 (Q): 4.392 ----- 0.326 1.316 4.803 0.279 RESID 98 (Y): -0.207 ----- -0.541 -1.035 1.165 -0.166 RESID 99 (Y): 1.408 ----- 1.420 -0.017 1.793 1.186 RESID 100 (P): ----- ----- 1.261 0.215 0.927 ----- RESID 101 (M): 2.690 ----- 2.108 -1.109 -2.283 1.573 RESID 102 (G): 8.710 ----- 1.487 0.892 ----- 0.469 RESID 103 (G): 1.016 ----- 0.793 1.922 ----- 1.046 RESID 104 (T): -4.236 ----- 0.373 1.391 3.004 -0.160 RESID 105 (N): ----- ----- -0.372 0.149 0.307 ----- RESID 106 (S): -2.174 ----- 2.030 0.472 1.210 0.109 RESID 107 (A): 9.741 ----- 1.103 3.462 0.976 0.554 RESID 108 (F): 3.773 ----- 1.276 0.520 1.097 0.496 RESID 109 (Q): 6.562 ----- -2.127 0.200 -0.419 0.648 RESID 110 (P): ----- ----- -0.479 -0.541 1.996 ----- RESID 111 (Y): -3.324 ----- 0.411 2.006 -1.632 0.602 RESID 112 (G): -4.311 ----- -0.593 0.520 ----- -0.556 RESID 113 (G): -1.664 ----- -0.552 1.074 ----- -0.118 RESID 114 (L): 1.373 ----- 0.212 2.091 2.702 0.812 RESID 115 (G): 4.947 ----- -1.096 2.919 ----- 0.076 RESID 116 (V): -0.523 ----- -1.682 -0.739 1.175 0.103 RESID 117 (N): 1.016 ----- -2.397 0.371 2.576 1.357 RESID 118 (Y): -2.700 ----- 0.488 -0.392 0.502 0.657 RESID 119 (T): 3.735 ----- -2.400 2.673 1.785 0.714 RESID 120 (T): 4.496 ----- -2.408 -2.313 2.473 -0.518 RESID 121 (F): ----- ----- -0.603 ----- 3.099 ----- RESID 122 (F): -5.987 ----- -2.718 -1.701 0.277 -0.174 RESID 123 (D): -5.534 ----- 0.491 2.456 -2.199 1.233 RESID 124 (E): ----- ----- 2.141 3.753 -3.119 ----- RESID 125 (D): 4.146 ----- -0.672 -0.296 2.341 0.548 RESID 126 (L): 6.657 ----- -0.795 1.856 2.383 1.056 RESID 127 (A): 2.610 ----- 2.455 0.423 0.887 -0.222 RESID 129 (N): ----- ----- 2.170 ----- -1.212 ----- RESID 130 (R): -8.502 ----- 2.480 -2.937 -0.503 -1.102 RESID 131 (K): 5.290 ----- 3.706 2.271 1.344 -0.431 RESID 132 (A): 0.396 ----- -0.201 1.115 0.973 -0.329 RESID 133 (Q): 0.845 ----- -0.539 1.586 0.056 -0.745 RESID 134 (G): -3.603 ----- 0.291 0.765 ----- -0.280 RESID 135 (F): 0.209 ----- -0.679 0.405 0.248 -0.083 RESID 136 (S): -1.268 ----- 0.213 1.111 2.505 0.263 RESID 137 (S): -1.463 ----- -2.124 1.679 1.591 -0.082 RESID 138 (M): -1.831 ----- -3.518 -1.247 3.682 0.068 RESID 141 (Q): ----- ----- 1.085 ----- 0.798 ----- RESID 142 (D): 4.152 ----- 0.823 2.809 0.336 0.396 RESID 143 (S): -1.989 ----- -1.507 -0.437 2.418 0.632 RESID 144 (W): 4.905 ----- 2.107 1.255 1.542 0.543 RESID 145 (G): 0.622 ----- -0.193 2.550 ----- 0.646 RESID 146 (L): 1.016 ----- -0.923 2.140 -1.232 0.461 RESID 147 (A): -6.626 ----- -0.666 0.894 2.450 -0.970 RESID 148 (G): 0.830 ----- -0.747 0.584 ----- 0.970 RESID 149 (E): 0.109 ----- -0.019 0.277 4.414 -0.154 RESID 150 (L): -0.791 ----- 0.036 0.620 2.646 0.655 RESID 151 (G): -1.325 ----- -0.741 0.889 ----- 0.418 RESID 152 (F): -5.042 ----- -2.513 1.884 -1.047 -0.646 RESID 153 (D): -1.932 ----- 1.351 0.007 2.873 -0.618 RESID 154 (Y): -3.764 ----- 0.193 0.435 4.923 0.917 RESID 155 (M): 4.060 ----- -0.391 -0.489 -4.002 0.686 RESID 156 (L): 1.001 ----- -0.374 1.437 0.681 0.949 RESID 157 (N): 0.002 ----- -2.175 -1.620 0.936 0.021 RESID 158 (E): -2.715 ----- -1.272 2.661 -0.013 -0.205 RESID 159 (H): -2.427 ----- -0.880 1.288 1.885 0.430 RESID 160 (A): 2.094 ----- 1.542 0.831 1.242 1.506 RESID 161 (L): 1.262 ----- 0.122 0.972 1.555 0.262 RESID 162 (F): 3.354 ----- -2.064 0.331 1.047 0.960 RESID 163 (N): 5.064 ----- -2.013 0.187 4.729 -0.354 RESID 164 (M): -5.568 ----- -0.426 1.751 2.080 -2.216 RESID 165 (A): -6.663 ----- -0.031 1.135 0.698 0.095 RESID 166 (V): 4.466 ----- -2.559 0.462 2.897 0.309 RESID 167 (W): -5.042 ----- -1.589 2.069 3.603 1.239 RESID 168 (Y): -6.140 ----- -0.955 -1.386 2.214 0.061 RESID 169 (M): -0.908 ----- -3.117 -0.605 1.083 0.081 RESID 170 (D): 0.576 ----- -1.681 1.062 -0.125 -0.073 RESID 171 (I): 6.314 ----- -0.346 0.118 1.718 -0.606 RESID 172 (D): 2.972 ----- -1.457 0.972 -1.015 0.080 RESID 173 (T): 5.181 ----- -2.537 -1.188 0.773 0.562 RESID 176 (S): ----- ----- 0.363 0.527 1.275 ----- RESID 177 (I): 3.653 ----- 0.451 1.359 2.634 0.129 RESID 178 (N): 6.824 ----- 3.203 2.592 2.675 0.119 RESID 182 (A): -1.298 ----- 1.120 2.751 0.631 -0.257 RESID 183 (L): -4.537 ----- 0.042 0.934 0.905 -0.441 RESID 184 (G): 1.037 ----- 0.738 2.288 ----- -0.318 RESID 185 (V): -1.444 ----- -1.064 -1.139 1.111 -1.048 RESID 186 (N): 7.506 ----- -1.205 0.930 -0.246 -0.153 RESID 187 (K): 1.230 ----- -1.370 0.505 0.827 0.014 RESID 189 (K): ----- ----- 0.313 1.270 ----- ----- RESID 190 (V): 1.368 ----- 0.908 0.509 2.872 -0.056 RESID 191 (D): 3.176 ----- -0.075 1.182 1.742 -0.108 RESID 192 (V): 1.369 ----- -0.796 0.659 1.185 0.344 RESID 193 (D): 2.076 ----- -0.560 -0.366 0.265 0.018 RESID 198 (V): 10.533 ----- 0.689 -1.786 1.114 -0.044 RESID 199 (Y): -2.372 ----- -2.257 -1.780 -0.412 0.027 RESID 200 (M): 2.766 ----- ----- -5.200 ----- 0.493 RESID 201 (I): ----- ----- -0.601 1.054 0.791 ----- RESID 202 (G): 2.709 ----- -1.671 3.367 ----- 0.244 RESID 203 (F): -0.483 ----- -0.721 -0.246 2.027 -0.084 RESID 204 (G): -0.969 ----- -0.559 2.257 ----- 0.907 RESID 205 (Y): 2.293 ----- -0.231 0.499 2.371 0.328 RESID 206 (K): 1.015 ----- -1.219 0.574 1.475 0.427 RESID 207 (F): 3.930 ----- -0.864 -0.642 1.811 1.159 RESID 208 (L): -1.274 ----- -0.085 1.052 -0.080 0.065 RESID 209 (E): -0.715 ----- -0.385 0.743 1.235 -0.246 DATA CS_STAT_INFO N RMS: 3.607 ppm Count: 154 Average Difference: -0.553 +/- 3.576 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.317 ppm Count: 169 Average Difference: 0.091 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.515 ppm Count: 168 Average Difference: -0.639 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 2.011 ppm Count: 148 Average Difference: -1.218 +/- 1.606 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 154 Average Difference: -0.139 +/- 0.576 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.886 0.507 RESID 2 (H): CA 53.804 53.804 55.413 -1.609 RESID 2 (H): CB 30.780 30.780 31.086 -0.306 RESID 3 (K): N 121.908 121.908 119.926 1.982 RESID 3 (K): C 173.475 173.475 175.600 -2.125 RESID 3 (K): CA 55.027 55.027 55.173 -0.146 RESID 3 (K): CB 35.200 35.200 33.908 1.292 RESID 3 (K): H 8.608 8.608 8.559 0.049 RESID 4 (A): N 120.771 120.771 122.117 -1.346 RESID 4 (A): C 178.118 178.118 178.502 -0.384 RESID 4 (A): CA 53.439 53.439 52.525 0.914 RESID 4 (A): CB 18.049 18.049 18.263 -0.214 RESID 4 (A): H 8.581 8.581 8.182 0.399 RESID 5 (G): N 112.807 112.807 112.014 0.793 RESID 5 (G): C 173.788 173.788 174.122 -0.334 RESID 5 (G): CA 44.820 44.820 44.711 0.109 RESID 5 (G): H 9.170 9.170 8.538 0.632 RESID 6 (D): N 121.504 121.504 121.474 0.030 RESID 6 (D): C 174.307 174.307 175.090 -0.783 RESID 6 (D): CA 55.818 55.818 55.262 0.556 RESID 6 (D): CB 41.575 41.575 41.749 -0.174 RESID 6 (D): H 7.619 7.619 7.612 0.007 RESID 7 (F): N 121.212 121.212 125.333 -4.121 RESID 7 (F): C 174.030 174.030 173.622 0.408 RESID 7 (F): CA 56.601 56.601 57.481 -0.880 RESID 7 (F): CB 43.076 43.076 39.321 3.755 RESID 7 (F): H 8.285 8.285 8.232 0.053 RESID 8 (I): N 128.185 128.185 127.506 0.679 RESID 8 (I): C 173.961 173.961 173.915 0.046 RESID 8 (I): CA 61.723 61.723 59.577 2.146 RESID 8 (I): CB 43.669 43.669 41.060 2.608 RESID 8 (I): H 9.245 9.245 8.128 1.117 RESID 9 (I): N 125.624 125.624 120.833 4.791 RESID 9 (I): C 173.731 173.731 174.579 -0.848 RESID 9 (I): CA 60.290 60.290 59.074 1.216 RESID 9 (I): CB 42.091 42.091 39.942 2.149 RESID 9 (I): H 8.628 8.628 7.802 0.826 RESID 10 (R): N 125.025 125.025 118.924 6.101 RESID 10 (R): C 175.074 175.074 174.534 0.540 RESID 10 (R): CA 54.494 54.494 55.102 -0.608 RESID 10 (R): CB 32.772 32.772 35.274 -2.502 RESID 10 (R): H 9.225 9.225 8.796 0.429 RESID 11 (G): N 106.141 106.141 107.646 -1.505 RESID 11 (G): C 171.959 171.959 171.547 0.412 RESID 11 (G): CA 45.207 45.207 45.377 -0.170 RESID 11 (G): H 8.885 8.885 8.290 0.595 RESID 12 (G): N 107.818 107.818 107.575 0.243 RESID 12 (G): C 171.465 171.465 171.389 0.076 RESID 12 (G): CA 47.313 47.313 44.732 2.581 RESID 12 (G): H 8.433 8.433 7.754 0.679 RESID 13 (F): N 120.233 120.233 118.369 1.864 RESID 13 (F): C 174.056 174.056 173.996 0.060 RESID 13 (F): CA 57.151 57.151 58.004 -0.853 RESID 13 (F): CB 41.625 41.625 41.091 0.534 RESID 13 (F): H 8.606 8.606 8.686 -0.080 RESID 18 (P): C 176.552 176.552 176.077 0.475 RESID 18 (P): CA 64.091 64.091 63.167 0.924 RESID 18 (P): CB 33.649 33.649 32.782 0.867 RESID 19 (D): N 121.094 121.094 119.988 1.106 RESID 19 (D): C 176.047 176.047 175.390 0.657 RESID 19 (D): CA 55.274 55.274 54.165 1.109 RESID 19 (D): CB 42.043 42.043 41.044 0.999 RESID 19 (D): H 8.372 8.372 8.238 0.134 RESID 20 (D): N 123.179 123.179 119.145 4.034 RESID 20 (D): C 176.790 176.790 176.356 0.434 RESID 20 (D): CA 55.095 55.095 54.352 0.743 RESID 20 (D): CB 41.834 41.834 41.551 0.283 RESID 20 (D): H 8.357 8.357 8.122 0.235 RESID 21 (S): N 117.319 117.319 116.990 0.329 RESID 21 (S): C 175.218 175.218 173.882 1.336 RESID 21 (S): CA 60.134 60.134 59.053 1.081 RESID 21 (S): CB 64.701 64.701 63.692 1.009 RESID 21 (S): H 8.398 8.398 7.961 0.437 RESID 22 (S): N 117.994 117.994 118.714 -0.720 RESID 22 (S): C 174.877 174.877 173.435 1.442 RESID 22 (S): CA 59.839 59.839 59.096 0.743 RESID 22 (S): CB 64.669 64.669 63.377 1.292 RESID 22 (S): H 8.314 8.314 8.468 -0.154 RESID 23 (S): N 117.809 117.809 119.702 -1.893 RESID 23 (S): C 174.298 174.298 173.510 0.788 RESID 23 (S): CA 59.629 59.629 58.710 0.919 RESID 23 (S): CB 64.802 64.802 63.316 1.486 RESID 23 (S): H 8.143 8.143 8.158 -0.015 RESID 24 (D): N 122.829 122.829 121.801 1.028 RESID 24 (D): C 176.250 176.250 174.780 1.470 RESID 24 (D): CA 55.493 55.493 55.822 -0.329 RESID 24 (D): CB 41.841 41.841 40.896 0.945 RESID 24 (D): H 8.234 8.234 8.323 -0.089 RESID 25 (I): N 120.717 120.717 118.470 2.247 RESID 25 (I): C 176.204 176.204 175.487 0.717 RESID 25 (I): CA 62.556 62.556 62.030 0.526 RESID 25 (I): CB 39.668 39.668 36.427 3.241 RESID 25 (I): H 7.884 7.884 8.528 -0.644 RESID 26 (K): N 124.527 124.527 125.045 -0.518 RESID 26 (K): C 176.616 176.616 175.487 1.129 RESID 26 (K): CA 57.192 57.192 56.684 0.508 RESID 26 (K): CB 33.809 33.809 33.443 0.366 RESID 26 (K): H 8.164 8.164 8.162 0.002 RESID 27 (L): N 123.292 123.292 120.351 2.941 RESID 27 (L): C 177.077 177.077 177.198 -0.121 RESID 27 (L): CA 56.173 56.173 56.108 0.065 RESID 27 (L): CB 43.317 43.317 43.168 0.149 RESID 27 (L): H 8.100 8.100 8.159 -0.059 RESID 28 (D): N 121.059 121.059 117.817 3.242 RESID 28 (D): C 176.929 176.929 176.589 0.340 RESID 28 (D): CA 55.348 55.348 54.280 1.068 RESID 28 (D): CB 42.075 42.075 42.280 -0.205 RESID 28 (D): H 8.209 8.209 8.415 -0.206 RESID 29 (G): N 110.032 110.032 108.186 1.846 RESID 29 (G): C 174.364 174.364 173.282 1.082 RESID 29 (G): CA 46.878 46.878 44.854 2.024 RESID 29 (G): H 8.274 8.274 7.732 0.542 RESID 30 (A): N 124.102 124.102 123.006 1.096 RESID 30 (A): C 178.005 178.005 176.752 1.253 RESID 30 (A): CA 53.824 53.824 52.386 1.438 RESID 30 (A): CB 20.127 20.127 19.380 0.747 RESID 30 (A): H 8.085 8.085 8.621 -0.536 RESID 31 (K): N 119.810 119.810 121.500 -1.690 RESID 31 (K): C 176.650 176.650 176.353 0.297 RESID 31 (K): CA 57.472 57.472 56.505 0.967 RESID 31 (K): CB 33.948 33.948 32.875 1.073 RESID 31 (K): H 8.075 8.075 8.695 -0.620 RESID 32 (Q): N 121.045 121.045 120.182 0.863 RESID 32 (Q): C 175.862 175.862 175.245 0.617 RESID 32 (Q): CA 56.939 56.939 55.595 1.344 RESID 32 (Q): CB 30.194 30.194 30.165 0.029 RESID 32 (Q): H 8.182 8.182 8.420 -0.238 RESID 33 (R): N 122.683 122.683 119.325 3.358 RESID 33 (R): C 176.492 176.492 175.730 0.762 RESID 33 (R): CA 57.082 57.082 55.612 1.470 RESID 33 (R): CB 31.952 31.952 32.109 -0.157 RESID 33 (R): H 8.288 8.288 8.535 -0.247 RESID 36 (K): C 176.028 176.028 175.581 0.447 RESID 36 (K): CA 57.223 57.223 56.203 1.020 RESID 36 (K): CB 34.262 34.262 32.460 1.802 RESID 37 (A): N 125.793 125.793 126.901 -1.108 RESID 37 (A): C 177.567 177.567 177.477 0.090 RESID 37 (A): CA 53.568 53.568 52.349 1.219 RESID 37 (A): CB 20.408 20.408 19.530 0.878 RESID 37 (A): H 8.329 8.329 8.201 0.128 RESID 38 (T): N 113.398 113.398 112.518 0.880 RESID 38 (T): C 174.556 174.556 174.472 0.084 RESID 38 (T): CA 62.551 62.551 62.185 0.366 RESID 38 (T): CB 71.054 71.054 69.511 1.543 RESID 38 (T): H 8.007 8.007 8.228 -0.221 RESID 39 (V): N 120.865 120.865 121.450 -0.585 RESID 39 (V): C 175.523 175.523 176.475 -0.952 RESID 39 (V): CA 63.100 63.100 63.236 -0.137 RESID 39 (V): CB 34.044 34.044 31.911 2.133 RESID 39 (V): H 8.043 8.043 7.922 0.121 RESID 40 (D): N 124.053 124.053 119.961 4.092 RESID 40 (D): C 176.132 176.132 176.182 -0.050 RESID 40 (D): CA 55.281 55.281 54.569 0.712 RESID 40 (D): CB 42.219 42.219 40.889 1.330 RESID 40 (D): H 8.333 8.333 8.303 0.030 RESID 41 (S): N 115.655 115.655 119.665 -4.010 RESID 41 (S): C 174.147 174.147 174.670 -0.523 RESID 41 (S): CA 59.367 59.367 58.697 0.670 RESID 41 (S): CB 65.027 65.027 64.520 0.507 RESID 41 (S): H 8.142 8.142 8.613 -0.471 RESID 42 (D): N 123.005 123.005 121.898 1.107 RESID 42 (D): C 176.578 176.578 175.073 1.505 RESID 42 (D): CA 55.439 55.439 54.811 0.628 RESID 42 (D): CB 42.404 42.404 41.641 0.763 RESID 42 (D): H 8.433 8.433 7.996 0.437 RESID 43 (T): C 176.244 176.244 173.730 2.514 RESID 43 (T): CA 62.772 62.772 61.593 1.179 RESID 43 (T): CB 71.018 71.018 69.710 1.308 RESID 44 (Q): N 123.824 123.824 121.308 2.516 RESID 44 (Q): C 177.061 177.061 174.492 2.569 RESID 44 (Q): CA 57.279 57.279 55.094 2.185 RESID 44 (Q): CB 33.662 33.662 29.757 3.905 RESID 44 (Q): H 8.270 8.270 7.554 0.716 RESID 45 (L): N 122.159 122.159 126.245 -4.086 RESID 45 (L): C 176.419 176.419 177.165 -0.746 RESID 45 (L): CA 56.118 56.118 55.114 1.004 RESID 45 (L): CB 42.621 42.621 42.157 0.464 RESID 45 (L): H 7.940 7.940 8.209 -0.269 RESID 46 (G): N 107.861 107.861 111.089 -3.228 RESID 46 (G): C 171.538 171.538 172.276 -0.738 RESID 46 (G): CA 44.775 44.775 44.292 0.483 RESID 46 (G): H 8.566 8.566 8.004 0.562 RESID 47 (L): N 122.959 122.959 124.067 -1.108 RESID 47 (L): C 175.422 175.422 175.094 0.328 RESID 47 (L): CA 54.331 54.331 54.064 0.267 RESID 47 (L): CB 48.343 48.343 46.398 1.945 RESID 47 (L): H 8.457 8.457 8.616 -0.159 RESID 48 (T): N 112.144 112.144 118.783 -6.639 RESID 48 (T): C 172.347 172.347 173.417 -1.070 RESID 48 (T): CA 59.573 59.573 61.916 -2.343 RESID 48 (T): CB 72.843 72.843 71.970 0.873 RESID 48 (T): H 8.814 8.814 9.216 -0.402 RESID 49 (F): N 118.787 118.787 124.413 -5.626 RESID 49 (F): C 174.623 174.623 174.859 -0.236 RESID 49 (F): CA 55.737 55.737 56.265 -0.528 RESID 49 (F): CB 42.986 42.986 42.147 0.839 RESID 49 (F): H 8.455 8.455 8.610 -0.155 RESID 50 (T): N 121.279 121.279 114.215 7.064 RESID 50 (T): C 173.272 173.272 173.298 -0.026 RESID 50 (T): CA 63.315 63.315 60.141 3.174 RESID 50 (T): CB 74.327 74.327 70.923 3.404 RESID 50 (T): H 9.372 9.372 9.150 0.222 RESID 51 (Y): N 126.005 126.005 127.341 -1.336 RESID 51 (Y): C 174.837 174.837 175.969 -1.132 RESID 51 (Y): CA 56.860 56.860 56.959 -0.099 RESID 51 (Y): CB 42.447 42.447 39.732 2.715 RESID 51 (Y): H 9.157 9.157 8.627 0.530 RESID 52 (M): N 127.601 127.601 124.472 3.129 RESID 52 (M): C 174.466 174.466 175.265 -0.799 RESID 52 (M): CA 53.171 53.171 56.888 -3.717 RESID 52 (M): CB 29.467 29.467 32.853 -3.386 RESID 52 (M): H 7.998 7.998 8.229 -0.231 RESID 53 (F): N 123.918 123.918 124.728 -0.810 RESID 53 (F): C 173.685 173.685 175.659 -1.974 RESID 53 (F): CA 57.614 57.614 56.657 0.957 RESID 53 (F): CB 40.111 40.111 42.464 -2.353 RESID 53 (F): H 7.762 7.762 9.149 -1.387 RESID 54 (A): N 125.892 125.892 123.418 2.474 RESID 54 (A): C 174.976 174.976 178.384 -3.408 RESID 54 (A): CA 51.443 51.443 53.691 -2.248 RESID 54 (A): CB 23.534 23.534 19.499 4.035 RESID 54 (A): H 8.396 8.396 8.635 -0.239 RESID 55 (D): N 118.951 118.951 120.354 -1.403 RESID 55 (D): C 174.777 174.777 176.068 -1.291 RESID 55 (D): CA 59.139 59.139 57.086 2.053 RESID 55 (D): CB 40.948 40.948 40.728 0.220 RESID 55 (D): H 8.632 8.632 9.174 -0.542 RESID 56 (K): N 106.363 106.363 113.980 -7.617 RESID 56 (K): C 174.930 174.930 174.642 0.288 RESID 56 (K): CA 55.870 55.870 56.325 -0.455 RESID 56 (K): CB 35.437 35.437 30.826 4.611 RESID 56 (K): H 7.300 7.300 8.630 -1.330 RESID 57 (W): N 115.784 115.784 122.352 -6.568 RESID 57 (W): C 173.960 173.960 176.729 -2.769 RESID 57 (W): CA 55.957 55.957 56.885 -0.928 RESID 57 (W): CB 35.176 35.176 32.992 2.184 RESID 57 (W): H 6.612 6.612 8.064 -1.452 RESID 58 (G): N 107.657 107.657 105.210 2.447 RESID 58 (G): C 172.720 172.720 172.640 0.080 RESID 58 (G): CA 45.784 45.784 45.544 0.240 RESID 58 (G): H 9.271 9.271 8.706 0.565 RESID 59 (V): N 118.434 118.434 122.665 -4.231 RESID 59 (V): C 172.973 172.973 175.047 -2.074 RESID 59 (V): CA 60.638 60.638 60.460 0.178 RESID 59 (V): CB 36.036 36.036 32.459 3.577 RESID 59 (V): H 9.080 9.080 8.175 0.905 RESID 60 (E): N 127.915 127.915 128.167 -0.252 RESID 60 (E): C 174.464 174.464 175.235 -0.771 RESID 60 (E): CA 53.751 53.751 54.880 -1.129 RESID 60 (E): CB 36.042 36.042 32.605 3.437 RESID 60 (E): H 9.431 9.431 9.365 0.066 RESID 61 (L): N 127.764 127.764 125.810 1.954 RESID 61 (L): C 174.746 174.746 174.757 -0.011 RESID 61 (L): CA 53.991 53.991 53.844 0.147 RESID 61 (L): CB 46.880 46.880 45.250 1.630 RESID 61 (L): H 8.730 8.730 8.276 0.454 RESID 62 (V): N 126.465 126.465 126.085 0.380 RESID 62 (V): C 174.453 174.453 175.236 -0.783 RESID 62 (V): CA 62.285 62.285 60.997 1.288 RESID 62 (V): CB 35.086 35.086 31.345 3.741 RESID 62 (V): H 9.068 9.068 8.104 0.964 RESID 63 (A): N 130.444 130.444 129.130 1.314 RESID 63 (A): C 174.030 174.030 174.792 -0.762 RESID 63 (A): CA 51.250 51.250 51.871 -0.621 RESID 63 (A): CB 23.503 23.503 22.008 1.495 RESID 63 (A): H 9.124 9.124 8.966 0.158 RESID 64 (A): N 121.285 121.285 120.948 0.337 RESID 64 (A): C 176.843 176.843 175.210 1.633 RESID 64 (A): CA 52.170 52.170 52.640 -0.470 RESID 64 (A): CB 23.172 23.172 20.422 2.750 RESID 64 (A): H 7.995 7.995 8.292 -0.297 RESID 65 (T): N 109.734 109.734 115.418 -5.684 RESID 65 (T): C 176.739 176.739 173.059 3.680 RESID 65 (T): CA 61.660 61.660 59.271 2.389 RESID 65 (T): CB 68.341 68.341 69.515 -1.174 RESID 65 (T): H 8.108 8.108 7.928 0.180 RESID 67 (F): N 123.676 123.676 115.034 8.642 RESID 67 (F): CA 56.849 56.849 57.107 -0.258 RESID 67 (F): H 8.382 8.382 7.293 1.089 RESID 74 (K): C 177.704 177.704 176.496 1.208 RESID 74 (K): CA 56.028 56.028 56.136 -0.108 RESID 74 (K): CB 34.062 34.062 33.043 1.019 RESID 75 (G): N 108.841 108.841 108.174 0.667 RESID 75 (G): C 174.405 174.405 173.470 0.935 RESID 75 (G): CA 46.712 46.712 45.070 1.642 RESID 75 (G): H 8.069 8.069 8.181 -0.112 RESID 76 (L): N 120.093 120.093 122.506 -2.413 RESID 76 (L): C 176.997 176.997 177.001 -0.004 RESID 76 (L): CA 56.180 56.180 54.822 1.358 RESID 76 (L): CB 45.997 45.997 43.288 2.709 RESID 76 (L): H 7.623 7.623 8.246 -0.623 RESID 79 (G): C 175.675 175.675 172.916 2.759 RESID 79 (G): CA 47.099 47.099 45.259 1.840 RESID 80 (L): N 130.062 130.062 122.882 7.180 RESID 80 (L): C 176.062 176.062 176.235 -0.173 RESID 80 (L): CA 55.404 55.404 54.670 0.734 RESID 80 (L): CB 43.006 43.006 45.147 -2.141 RESID 80 (L): H 9.441 9.441 7.939 1.502 RESID 81 (D): N 124.816 124.816 123.177 1.639 RESID 81 (D): C 178.992 178.992 176.020 2.972 RESID 81 (D): CA 55.769 55.769 53.644 2.125 RESID 81 (D): CB 41.947 41.947 41.679 0.268 RESID 81 (D): H 7.854 7.854 8.575 -0.721 RESID 91 (P): C 175.297 175.297 175.566 -0.269 RESID 91 (P): CA 61.833 61.833 63.040 -1.207 RESID 91 (P): CB 33.531 33.531 32.362 1.169 RESID 92 (A): N 123.521 123.521 127.702 -4.181 RESID 92 (A): C 175.643 175.643 176.321 -0.678 RESID 92 (A): CA 52.675 52.675 51.427 1.248 RESID 92 (A): CB 22.725 22.725 21.789 0.936 RESID 92 (A): H 8.829 8.829 8.045 0.784 RESID 93 (T): N 117.599 117.599 120.248 -2.649 RESID 93 (T): C 171.440 171.440 173.707 -2.267 RESID 93 (T): CA 62.066 62.066 62.472 -0.406 RESID 93 (T): CB 72.352 72.352 69.976 2.376 RESID 93 (T): H 8.237 8.237 8.178 0.059 RESID 94 (L): N 129.530 129.530 129.504 0.026 RESID 94 (L): C 174.995 174.995 174.571 0.424 RESID 94 (L): CA 54.194 54.194 54.257 -0.063 RESID 94 (L): CB 47.165 47.165 44.848 2.317 RESID 94 (L): H 8.732 8.732 8.213 0.519 RESID 95 (L): N 124.181 124.181 124.556 -0.375 RESID 95 (L): C 175.270 175.270 174.801 0.469 RESID 95 (L): CA 55.533 55.533 54.194 1.339 RESID 95 (L): CB 46.672 46.672 46.022 0.650 RESID 95 (L): H 9.485 9.485 8.685 0.800 RESID 96 (L): N 123.444 123.444 120.571 2.873 RESID 96 (L): C 174.997 174.997 175.444 -0.447 RESID 96 (L): CA 55.313 55.313 54.098 1.215 RESID 96 (L): CB 45.148 45.148 44.840 0.308 RESID 96 (L): H 8.836 8.836 9.195 -0.359 RESID 97 (Q): N 121.545 121.545 121.911 -0.366 RESID 97 (Q): C 174.324 174.324 173.740 0.584 RESID 97 (Q): CA 55.388 55.388 54.977 0.411 RESID 97 (Q): CB 37.524 37.524 31.908 5.616 RESID 97 (Q): H 9.566 9.566 8.998 0.568 RESID 98 (Y): N 122.246 122.246 123.624 -1.378 RESID 98 (Y): C 173.409 173.409 173.551 -0.142 RESID 98 (Y): CA 55.655 55.655 55.685 -0.030 RESID 98 (Y): CB 43.208 43.208 41.775 1.433 RESID 98 (Y): H 9.053 9.053 7.943 1.110 RESID 99 (Y): N 126.872 126.872 127.228 -0.356 RESID 99 (Y): C 175.310 175.310 174.051 1.259 RESID 99 (Y): CA 54.756 54.756 55.090 -0.334 RESID 99 (Y): CB 39.635 39.635 37.954 1.681 RESID 99 (Y): H 8.344 8.344 8.569 -0.225 RESID 100 (P): C 178.304 178.304 176.791 1.513 RESID 100 (P): CA 65.410 65.410 65.197 0.213 RESID 100 (P): CB 33.107 33.107 32.059 1.048 RESID 101 (M): N 114.703 114.703 116.899 -2.196 RESID 101 (M): C 178.218 178.218 176.624 1.594 RESID 101 (M): CA 54.147 54.147 54.448 -0.301 RESID 101 (M): CB 30.956 30.956 33.660 -2.704 RESID 101 (M): H 9.432 9.432 7.923 1.509 RESID 102 (G): N 117.671 117.671 106.128 11.543 RESID 102 (G): C 175.611 175.611 174.215 1.396 RESID 102 (G): CA 47.452 47.452 44.947 2.505 RESID 102 (G): H 8.671 8.671 7.769 0.902 RESID 103 (G): N 111.298 111.298 110.034 1.264 RESID 103 (G): C 174.054 174.054 174.460 -0.406 RESID 103 (G): CA 46.820 46.820 45.265 1.555 RESID 103 (G): H 9.436 9.436 8.891 0.545 RESID 104 (T): N 109.330 109.330 113.899 -4.569 RESID 104 (T): C 174.248 174.248 174.633 -0.385 RESID 104 (T): CA 61.454 61.454 60.573 0.881 RESID 104 (T): CB 72.711 72.711 69.919 2.792 RESID 104 (T): H 7.321 7.321 7.885 -0.564 RESID 105 (N): C 175.032 175.032 175.353 -0.321 RESID 105 (N): CA 53.413 53.413 53.022 0.391 RESID 105 (N): CB 38.843 38.843 37.831 1.012 RESID 106 (S): N 113.116 113.116 115.836 -2.720 RESID 106 (S): C 175.961 175.961 175.049 0.912 RESID 106 (S): CA 59.289 59.289 58.128 1.161 RESID 106 (S): CB 65.208 65.208 64.310 0.898 RESID 106 (S): H 7.487 7.487 7.547 -0.060 RESID 107 (A): N 132.317 132.317 124.746 7.571 RESID 107 (A): C 176.554 176.554 177.700 -1.146 RESID 107 (A): CA 54.999 54.999 54.308 0.691 RESID 107 (A): CB 19.530 19.530 19.255 0.276 RESID 107 (A): H 8.891 8.891 8.654 0.237 RESID 108 (F): N 116.265 116.265 117.010 -0.745 RESID 108 (F): C 174.254 174.254 175.609 -1.355 RESID 108 (F): CA 56.664 56.664 57.317 -0.653 RESID 108 (F): CB 41.235 41.235 40.050 1.185 RESID 108 (F): H 7.592 7.592 8.114 -0.522 RESID 109 (Q): N 128.401 128.401 124.631 3.770 RESID 109 (Q): C 172.298 172.298 174.234 -1.936 RESID 109 (Q): CA 52.937 52.937 53.367 -0.430 RESID 109 (Q): CB 29.980 29.980 29.139 0.841 RESID 109 (Q): H 9.095 9.095 8.950 0.145 RESID 110 (P): C 175.005 175.005 176.053 -1.048 RESID 110 (P): CA 62.224 62.224 63.392 -1.168 RESID 110 (P): CB 34.129 34.129 32.114 2.015 RESID 111 (Y): N 115.731 115.731 116.708 -0.977 RESID 111 (Y): C 173.783 173.783 173.440 0.343 RESID 111 (Y): CA 57.072 57.072 56.212 0.861 RESID 111 (Y): CB 39.435 39.435 41.435 -2.000 RESID 111 (Y): H 8.510 8.510 8.428 0.082 RESID 112 (G): N 103.737 103.737 106.466 -2.729 RESID 112 (G): C 172.014 172.014 172.273 -0.259 RESID 112 (G): CA 44.644 44.644 44.913 -0.269 RESID 112 (G): H 8.149 8.149 8.618 -0.469 RESID 113 (G): N 108.372 108.372 108.341 0.031 RESID 113 (G): C 171.486 171.486 171.833 -0.347 RESID 113 (G): CA 46.840 46.840 45.457 1.383 RESID 113 (G): H 9.028 9.028 8.884 0.144 RESID 114 (L): N 120.469 120.469 119.449 1.020 RESID 114 (L): C 175.878 175.878 174.868 1.010 RESID 114 (L): CA 54.611 54.611 53.815 0.796 RESID 114 (L): CB 48.977 48.977 46.878 2.099 RESID 114 (L): H 8.741 8.741 7.794 0.947 RESID 115 (G): N 111.145 111.145 107.969 3.176 RESID 115 (G): C 171.336 171.336 171.699 -0.363 RESID 115 (G): CA 47.855 47.855 45.596 2.260 RESID 115 (G): H 8.952 8.952 8.921 0.031 RESID 116 (V): N 118.641 118.641 114.378 4.263 RESID 116 (V): C 172.617 172.617 173.670 -1.053 RESID 116 (V): CA 60.716 60.716 59.804 0.912 RESID 116 (V): CB 37.372 37.372 35.408 1.964 RESID 116 (V): H 8.844 8.844 8.950 -0.106 RESID 117 (N): N 123.839 123.839 119.543 4.296 RESID 117 (N): C 171.105 171.105 173.435 -2.330 RESID 117 (N): CA 52.942 52.942 51.936 1.006 RESID 117 (N): CB 44.578 44.578 41.895 2.683 RESID 117 (N): H 9.647 9.647 8.926 0.721 RESID 118 (Y): N 125.160 125.160 124.891 0.269 RESID 118 (Y): C 174.349 174.349 174.265 0.084 RESID 118 (Y): CA 56.557 56.557 57.754 -1.197 RESID 118 (Y): CB 42.564 42.564 42.249 0.315 RESID 118 (Y): H 8.989 8.989 8.787 0.202 RESID 119 (T): N 124.319 124.319 120.684 3.635 RESID 119 (T): C 171.231 171.231 173.987 -2.756 RESID 119 (T): CA 62.951 62.951 61.333 1.618 RESID 119 (T): CB 72.427 72.427 70.678 1.749 RESID 119 (T): H 8.806 8.806 8.444 0.362 RESID 120 (T): N 119.978 119.978 116.405 3.573 RESID 120 (T): C 171.174 171.174 174.043 -2.869 RESID 120 (T): CA 59.197 59.197 61.248 -2.051 RESID 120 (T): CB 72.088 72.088 70.078 2.010 RESID 120 (T): H 7.559 7.559 8.158 -0.599 RESID 121 (F): C 175.289 175.289 175.413 -0.124 RESID 121 (F): CB 44.369 44.369 41.379 2.990 RESID 122 (F): N 117.578 117.578 122.329 -4.751 RESID 122 (F): C 172.555 172.555 175.186 -2.631 RESID 122 (F): CA 56.884 56.884 58.563 -1.679 RESID 122 (F): CB 40.231 40.231 40.091 0.140 RESID 122 (F): H 8.541 8.541 8.589 -0.048 RESID 123 (D): N 116.448 116.448 121.229 -4.781 RESID 123 (D): C 175.240 175.240 174.482 0.758 RESID 123 (D): CA 55.834 55.834 53.182 2.651 RESID 123 (D): CB 39.844 39.844 42.600 -2.756 RESID 123 (D): H 8.940 8.940 7.899 1.041 RESID 124 (E): C 177.545 177.545 175.585 1.960 RESID 124 (E): CA 59.890 59.890 56.018 3.872 RESID 124 (E): CB 29.458 29.458 31.737 -2.279 RESID 125 (D): N 126.424 126.424 119.639 6.785 RESID 125 (D): C 176.191 176.191 175.973 0.218 RESID 125 (D): CA 54.011 54.011 54.887 -0.876 RESID 125 (D): CB 43.549 43.549 41.238 2.311 RESID 125 (D): H 9.100 9.100 8.335 0.765 RESID 126 (L): N 127.990 127.990 122.815 5.175 RESID 126 (L): C 175.808 175.808 175.852 -0.044 RESID 126 (L): CA 56.268 56.268 54.423 1.845 RESID 126 (L): CB 44.856 44.856 41.394 3.462 RESID 126 (L): H 8.570 8.570 7.722 0.848 RESID 127 (A): N 124.126 124.126 128.044 -3.918 RESID 127 (A): C 179.833 179.833 177.525 2.308 RESID 127 (A): CA 52.721 52.721 51.740 0.981 RESID 127 (A): CB 20.059 20.059 19.690 0.369 RESID 127 (A): H 7.885 7.885 8.541 -0.656 RESID 129 (N): C 176.927 176.927 174.655 2.272 RESID 129 (N): CB 37.473 37.473 39.047 -1.573 RESID 130 (R): N 117.748 117.748 120.644 -2.896 RESID 130 (R): C 179.430 179.430 177.850 1.580 RESID 130 (R): CA 56.843 56.843 58.503 -1.660 RESID 130 (R): CB 30.326 30.326 30.634 -0.308 RESID 130 (R): H 7.435 7.435 8.290 -0.855 RESID 131 (K): N 122.261 122.261 119.723 2.538 RESID 131 (K): C 180.937 180.937 178.370 2.567 RESID 131 (K): CA 60.461 60.461 58.044 2.417 RESID 131 (K): CB 32.911 32.911 32.228 0.683 RESID 131 (K): H 7.945 7.945 8.473 -0.528 RESID 132 (A): N 122.083 122.083 121.222 0.861 RESID 132 (A): C 178.748 178.748 179.283 -0.535 RESID 132 (A): CA 55.369 55.369 54.365 1.004 RESID 132 (A): CB 19.129 19.129 17.957 1.172 RESID 132 (A): H 7.770 7.770 8.185 -0.415 RESID 133 (Q): N 116.102 116.102 117.546 -1.444 RESID 133 (Q): C 175.525 175.525 177.156 -1.631 RESID 133 (Q): CA 57.098 57.098 56.849 0.249 RESID 133 (Q): CB 30.355 30.355 29.265 1.090 RESID 133 (Q): H 7.302 7.302 7.595 -0.293 RESID 134 (G): N 104.444 104.444 108.193 -3.749 RESID 134 (G): C 174.460 174.460 174.419 0.041 RESID 134 (G): CA 45.882 45.882 45.234 0.648 RESID 134 (G): H 7.596 7.596 7.721 -0.125 RESID 135 (F): N 119.775 119.775 117.508 2.267 RESID 135 (F): C 174.922 174.922 174.915 0.007 RESID 135 (F): CA 58.894 58.894 55.342 3.552 RESID 135 (F): CB 40.291 40.291 39.062 1.229 RESID 135 (F): H 7.737 7.737 7.033 0.704 RESID 136 (S): N 115.673 115.673 114.412 1.261 RESID 136 (S): C 174.415 174.415 173.226 1.189 RESID 136 (S): CA 59.679 59.679 57.931 1.748 RESID 136 (S): CB 66.246 66.246 63.911 2.335 RESID 136 (S): H 8.862 8.862 8.554 0.308 RESID 137 (S): N 114.341 114.341 116.293 -1.952 RESID 137 (S): C 172.164 172.164 173.759 -1.595 RESID 137 (S): CA 58.955 58.955 57.885 1.070 RESID 137 (S): CB 65.592 65.592 64.635 0.957 RESID 137 (S): H 7.912 7.912 7.797 0.115 RESID 138 (M): N 120.555 120.555 119.774 0.781 RESID 138 (M): C 173.189 173.189 175.125 -1.936 RESID 138 (M): CA 55.879 55.879 56.061 -0.182 RESID 138 (M): CB 36.962 36.962 31.809 5.152 RESID 138 (M): H 8.461 8.461 8.566 -0.105 RESID 141 (Q): C 176.182 176.182 175.403 0.779 RESID 141 (Q): CB 31.435 31.435 28.512 2.924 RESID 142 (D): N 124.414 124.414 122.603 1.811 RESID 142 (D): C 175.702 175.702 175.972 -0.270 RESID 142 (D): CA 56.307 56.307 54.610 1.697 RESID 142 (D): CB 41.738 41.738 44.008 -2.270 RESID 142 (D): H 8.728 8.728 8.487 0.241 RESID 143 (S): N 114.920 114.920 116.428 -1.508 RESID 143 (S): C 172.289 172.289 172.917 -0.628 RESID 143 (S): CA 57.652 57.652 58.062 -0.410 RESID 143 (S): CB 66.215 66.215 64.459 1.756 RESID 143 (S): H 8.703 8.703 8.665 0.038 RESID 144 (W): N 126.444 126.444 122.629 3.815 RESID 144 (W): C 177.307 177.307 174.283 3.024 RESID 144 (W): CA 56.875 56.875 55.702 1.173 RESID 144 (W): CB 33.364 33.364 29.666 3.698 RESID 144 (W): H 8.101 8.101 7.825 0.276 RESID 145 (G): N 108.757 108.757 107.737 1.020 RESID 145 (G): C 171.985 171.985 172.842 -0.857 RESID 145 (G): CA 46.548 46.548 43.762 2.786 RESID 145 (G): H 8.889 8.889 8.141 0.748 RESID 146 (L): N 121.579 121.579 122.540 -0.961 RESID 146 (L): C 174.909 174.909 175.795 -0.886 RESID 146 (L): CA 56.175 56.175 56.245 -0.070 RESID 146 (L): CB 45.163 45.163 42.633 2.530 RESID 146 (L): H 9.035 9.035 8.615 0.420 RESID 147 (A): N 121.342 121.342 118.777 2.565 RESID 147 (A): C 175.588 175.588 176.052 -0.464 RESID 147 (A): CA 50.934 50.934 50.719 0.215 RESID 147 (A): CB 25.105 25.105 23.237 1.868 RESID 147 (A): H 8.123 8.123 8.788 -0.665 RESID 148 (G): N 106.598 106.598 107.764 -1.166 RESID 148 (G): C 171.829 171.829 171.648 0.181 RESID 148 (G): CA 44.748 44.748 44.132 0.616 RESID 148 (G): H 9.216 9.216 8.110 1.106 RESID 149 (E): N 122.775 122.775 121.448 1.327 RESID 149 (E): C 174.078 174.078 174.175 -0.097 RESID 149 (E): CA 55.802 55.802 55.627 0.174 RESID 149 (E): CB 38.415 38.415 33.743 4.672 RESID 149 (E): H 8.493 8.493 8.058 0.435 RESID 150 (L): N 126.310 126.310 127.521 -1.211 RESID 150 (L): C 174.309 174.309 174.388 -0.079 RESID 150 (L): CA 54.942 54.942 54.022 0.920 RESID 150 (L): CB 48.491 48.491 45.435 3.055 RESID 150 (L): H 8.580 8.580 8.062 0.518 RESID 151 (G): N 109.909 109.909 113.025 -3.116 RESID 151 (G): C 170.538 170.538 171.467 -0.929 RESID 151 (G): CA 46.620 46.620 45.879 0.741 RESID 151 (G): H 8.115 8.115 8.410 -0.295 RESID 152 (F): N 111.012 111.012 114.024 -3.012 RESID 152 (F): C 171.455 171.455 173.010 -1.555 RESID 152 (F): CA 58.712 58.712 55.863 2.849 RESID 152 (F): CB 42.495 42.495 42.094 0.400 RESID 152 (F): H 8.365 8.365 8.002 0.363 RESID 153 (D): N 119.057 119.057 121.125 -2.068 RESID 153 (D): C 176.522 176.522 174.449 2.073 RESID 153 (D): CA 53.466 53.466 53.213 0.253 RESID 153 (D): CB 45.097 45.097 44.834 0.263 RESID 153 (D): H 8.014 8.014 8.550 -0.536 RESID 154 (Y): N 123.640 123.640 128.943 -5.303 RESID 154 (Y): C 175.593 175.593 174.311 1.282 RESID 154 (Y): CA 57.888 57.888 56.351 1.537 RESID 154 (Y): CB 42.822 42.822 39.533 3.289 RESID 154 (Y): H 9.744 9.744 9.004 0.740 RESID 155 (M): N 126.409 126.409 125.064 1.345 RESID 155 (M): C 174.938 174.938 174.676 0.262 RESID 155 (M): CA 55.410 55.410 55.989 -0.579 RESID 155 (M): CB 29.170 29.170 33.448 -4.278 RESID 155 (M): H 8.659 8.659 8.314 0.345 RESID 156 (L): N 125.396 125.396 123.822 1.574 RESID 156 (L): C 177.567 177.567 177.358 0.209 RESID 156 (L): CA 56.573 56.573 55.020 1.553 RESID 156 (L): CB 43.912 43.912 42.274 1.638 RESID 156 (L): H 9.232 9.232 8.205 1.027 RESID 157 (N): N 114.903 114.903 113.022 1.881 RESID 157 (N): C 173.568 173.568 175.443 -1.875 RESID 157 (N): CA 53.192 53.192 54.998 -1.806 RESID 157 (N): CB 37.911 37.911 36.911 1.000 RESID 157 (N): H 8.099 8.099 7.817 0.282 RESID 158 (E): N 114.724 114.724 119.183 -4.459 RESID 158 (E): C 176.032 176.032 177.409 -1.377 RESID 158 (E): CA 60.678 60.678 58.463 2.215 RESID 158 (E): CB 30.515 30.515 30.324 0.191 RESID 158 (E): H 8.625 8.625 8.896 -0.271 RESID 159 (H): N 111.022 111.022 112.709 -1.687 RESID 159 (H): C 173.158 173.158 173.980 -0.822 RESID 159 (H): CA 57.436 57.436 56.306 1.130 RESID 159 (H): CB 33.392 33.392 31.752 1.640 RESID 159 (H): H 8.201 8.201 7.911 0.290 RESID 160 (A): N 122.967 122.967 122.235 0.732 RESID 160 (A): C 176.212 176.212 174.623 1.589 RESID 160 (A): CA 52.322 52.322 51.314 1.008 RESID 160 (A): CB 22.426 22.426 21.247 1.179 RESID 160 (A): H 8.389 8.389 6.848 1.541 RESID 161 (L): N 116.648 116.648 114.472 2.176 RESID 161 (L): C 174.922 174.922 174.995 -0.073 RESID 161 (L): CA 54.885 54.885 53.766 1.119 RESID 161 (L): CB 46.495 46.495 44.989 1.506 RESID 161 (L): H 8.616 8.616 8.486 0.130 RESID 162 (F): N 121.938 121.938 118.950 2.988 RESID 162 (F): C 171.989 171.989 174.533 -2.544 RESID 162 (F): CA 57.018 57.018 55.932 1.086 RESID 162 (F): CB 44.089 44.089 43.307 0.782 RESID 162 (F): H 9.221 9.221 8.697 0.524 RESID 163 (N): N 127.932 127.932 122.369 5.563 RESID 163 (N): C 171.357 171.357 173.597 -2.240 RESID 163 (N): CA 52.949 52.949 52.948 0.001 RESID 163 (N): CB 47.040 47.040 41.323 5.717 RESID 163 (N): H 7.735 7.735 9.747 -2.012 RESID 164 (M): N 120.121 120.121 124.268 -4.147 RESID 164 (M): C 172.837 172.837 173.539 -0.702 RESID 164 (M): CA 55.914 55.914 53.795 2.119 RESID 164 (M): CB 38.643 38.643 36.981 1.662 RESID 164 (M): H 7.092 7.092 8.485 -1.393 RESID 165 (A): N 120.745 120.745 124.929 -4.184 RESID 165 (A): C 174.047 174.047 174.472 -0.425 RESID 165 (A): CA 52.414 52.414 51.460 0.954 RESID 165 (A): CB 23.143 23.143 22.178 0.965 RESID 165 (A): H 8.370 8.370 8.278 0.092 RESID 166 (V): N 118.385 118.385 118.336 0.049 RESID 166 (V): C 172.556 172.556 175.351 -2.795 RESID 166 (V): CA 60.628 60.628 61.664 -1.036 RESID 166 (V): CB 36.127 36.127 32.745 3.382 RESID 166 (V): H 8.723 8.723 8.441 0.282 RESID 167 (W): N 123.258 123.258 128.579 -5.321 RESID 167 (W): C 174.016 174.016 176.230 -2.214 RESID 167 (W): CA 57.604 57.604 54.979 2.625 RESID 167 (W): CB 33.659 33.659 29.891 3.768 RESID 167 (W): H 9.312 9.312 8.479 0.833 RESID 168 (Y): N 121.455 121.455 125.939 -4.484 RESID 168 (Y): C 175.110 175.110 174.738 0.372 RESID 168 (Y): CA 57.186 57.186 57.486 -0.300 RESID 168 (Y): CB 42.440 42.440 39.434 3.006 RESID 168 (Y): H 8.398 8.398 8.193 0.205 RESID 169 (M): N 124.800 124.800 124.449 0.351 RESID 169 (M): C 172.688 172.688 175.462 -2.774 RESID 169 (M): CA 55.640 55.640 53.926 1.714 RESID 169 (M): CB 34.143 34.143 34.688 -0.545 RESID 169 (M): H 8.131 8.131 8.602 -0.471 RESID 170 (D): N 122.780 122.780 126.537 -3.757 RESID 170 (D): C 174.864 174.864 174.250 0.614 RESID 170 (D): CA 54.883 54.883 53.986 0.897 RESID 170 (D): CB 41.678 41.678 42.003 -0.325 RESID 170 (D): H 8.191 8.191 8.593 -0.402 RESID 171 (I): N 127.252 127.252 121.489 5.763 RESID 171 (I): C 174.476 174.476 174.915 -0.439 RESID 171 (I): CA 60.943 60.943 60.639 0.304 RESID 171 (I): CB 40.521 40.521 39.971 0.550 RESID 171 (I): H 7.805 7.805 8.192 -0.387 RESID 172 (D): N 129.369 129.369 126.152 3.217 RESID 172 (D): C 174.520 174.520 174.670 -0.150 RESID 172 (D): CA 53.801 53.801 54.542 -0.741 RESID 172 (D): CB 43.089 43.089 41.773 1.316 RESID 172 (D): H 8.541 8.541 8.569 -0.028 RESID 173 (T): N 118.920 118.920 116.496 2.424 RESID 173 (T): C 172.170 172.170 173.629 -1.459 RESID 173 (T): CA 60.936 60.936 61.460 -0.524 RESID 173 (T): CB 70.002 70.002 71.445 -1.444 RESID 173 (T): H 8.814 8.814 7.970 0.844 RESID 176 (S): C 174.672 174.672 174.025 0.647 RESID 176 (S): CA 58.834 58.834 58.946 -0.112 RESID 176 (S): CB 64.984 64.984 64.310 0.674 RESID 177 (I): N 121.645 121.645 119.913 1.732 RESID 177 (I): C 174.945 174.945 175.049 -0.104 RESID 177 (I): CA 62.346 62.346 61.256 1.090 RESID 177 (I): CB 40.139 40.139 38.255 1.884 RESID 177 (I): H 7.993 7.993 8.082 -0.089 RESID 178 (N): N 127.223 127.223 119.648 7.575 RESID 178 (N): C 179.120 179.120 175.131 3.989 RESID 178 (N): CA 55.663 55.663 52.446 3.217 RESID 178 (N): CB 41.919 41.919 38.806 3.113 RESID 178 (N): H 7.882 7.882 8.017 -0.135 RESID 182 (A): N 124.095 124.095 128.066 -3.971 RESID 182 (A): C 177.680 177.680 176.890 0.790 RESID 182 (A): CA 54.216 54.216 51.589 2.627 RESID 182 (A): CB 19.769 19.769 20.023 -0.255 RESID 182 (A): H 8.100 8.100 8.284 -0.184 RESID 183 (L): N 118.394 118.394 119.429 -1.035 RESID 183 (L): C 177.352 177.352 175.850 1.502 RESID 183 (L): CA 55.827 55.827 55.109 0.718 RESID 183 (L): CB 43.184 43.184 41.603 1.581 RESID 183 (L): H 7.854 7.854 8.502 -0.648 RESID 184 (G): N 107.897 107.897 106.727 1.170 RESID 184 (G): C 174.288 174.288 173.838 0.450 RESID 184 (G): CA 46.676 46.676 44.921 1.755 RESID 184 (G): H 7.883 7.883 7.704 0.179 RESID 185 (V): N 118.254 118.254 122.306 -4.052 RESID 185 (V): C 175.475 175.475 176.058 -0.583 RESID 185 (V): CA 63.048 63.048 62.552 0.496 RESID 185 (V): CB 33.471 33.471 32.301 1.170 RESID 185 (V): H 7.676 7.676 8.278 -0.602 RESID 186 (N): N 121.756 121.756 117.946 3.810 RESID 186 (N): C 174.724 174.724 174.568 0.156 RESID 186 (N): CA 54.593 54.593 53.876 0.717 RESID 186 (N): CB 39.898 39.898 38.898 1.000 RESID 186 (N): H 8.331 8.331 8.165 0.166 RESID 187 (K): N 120.959 120.959 120.396 0.563 RESID 187 (K): C 174.652 174.652 175.902 -1.250 RESID 187 (K): CA 57.198 57.198 56.897 0.301 RESID 187 (K): CB 34.043 34.043 33.485 0.558 RESID 187 (K): H 8.031 8.031 8.445 -0.414 RESID 189 (K): C 176.088 176.088 176.115 -0.027 RESID 189 (K): CA 57.442 57.442 55.663 1.779 RESID 190 (V): N 121.122 121.122 122.356 -1.234 RESID 190 (V): C 175.545 175.545 175.040 0.505 RESID 190 (V): CA 63.121 63.121 63.585 -0.464 RESID 190 (V): CB 33.948 33.948 31.194 2.754 RESID 190 (V): H 8.067 8.067 8.952 -0.885 RESID 191 (D): N 124.022 124.022 118.430 5.592 RESID 191 (D): C 175.710 175.710 175.750 -0.040 RESID 191 (D): CA 55.269 55.269 54.092 1.177 RESID 191 (D): CB 41.978 41.978 42.420 -0.442 RESID 191 (D): H 8.282 8.282 8.030 0.252 RESID 192 (V): N 118.928 118.928 117.476 1.452 RESID 192 (V): C 175.433 175.433 177.267 -1.834 RESID 192 (V): CA 62.820 62.820 62.778 0.042 RESID 192 (V): CB 34.105 34.105 32.772 1.333 RESID 192 (V): H 7.877 7.877 8.090 -0.213 RESID 193 (D): N 124.364 124.364 117.819 6.545 RESID 193 (D): C 176.118 176.118 175.799 0.319 RESID 193 (D): CA 55.211 55.211 55.836 -0.625 RESID 193 (D): CB 42.033 42.033 40.184 1.849 RESID 193 (D): H 8.335 8.335 8.768 -0.433 RESID 198 (V): N 126.400 126.400 118.447 7.953 RESID 198 (V): C 174.600 174.600 174.247 0.353 RESID 198 (V): CA 60.440 60.440 62.532 -2.091 RESID 198 (V): CB 35.100 35.100 32.934 2.166 RESID 198 (V): H 8.474 8.474 8.181 0.293 RESID 199 (Y): N 123.900 123.900 127.387 -3.487 RESID 199 (Y): C 173.600 173.600 175.093 -1.493 RESID 199 (Y): CA 55.510 55.510 57.054 -1.544 RESID 199 (Y): CB 40.630 40.630 40.330 0.300 RESID 199 (Y): H 8.748 8.748 8.685 0.063 RESID 200 (M): N 123.700 123.700 125.039 -1.339 RESID 200 (M): CA 49.420 49.420 54.416 -4.996 RESID 200 (M): H 9.057 9.057 8.124 0.933 RESID 201 (I): C 174.016 174.016 174.525 -0.509 RESID 201 (I): CA 60.474 60.474 60.336 0.138 RESID 201 (I): CB 42.435 42.435 39.626 2.809 RESID 202 (G): N 113.215 113.215 113.767 -0.552 RESID 202 (G): C 170.124 170.124 172.127 -2.003 RESID 202 (G): CA 47.560 47.560 43.434 4.126 RESID 202 (G): H 8.646 8.646 8.558 0.088 RESID 203 (F): N 116.782 116.782 117.062 -0.280 RESID 203 (F): C 174.063 174.063 174.040 0.023 RESID 203 (F): CA 56.451 56.451 54.809 1.642 RESID 203 (F): CB 45.699 45.699 41.883 3.816 RESID 203 (F): H 8.482 8.482 7.820 0.662 RESID 204 (G): N 105.936 105.936 107.270 -1.334 RESID 204 (G): C 171.097 171.097 171.366 -0.269 RESID 204 (G): CA 47.474 47.474 45.426 2.048 RESID 204 (G): H 9.003 9.003 8.041 0.962 RESID 205 (Y): N 121.196 121.196 120.063 1.133 RESID 205 (Y): C 172.994 172.994 173.050 -0.056 RESID 205 (Y): CA 57.686 57.686 56.806 0.880 RESID 205 (Y): CB 45.190 45.190 42.883 2.307 RESID 205 (Y): H 9.413 9.413 7.882 1.531 RESID 206 (K): N 126.788 126.788 120.812 5.976 RESID 206 (K): C 174.161 174.161 175.155 -0.994 RESID 206 (K): CA 55.430 55.430 54.628 0.802 RESID 206 (K): CB 35.425 35.425 34.293 1.132 RESID 206 (K): H 8.364 8.364 7.943 0.421 RESID 207 (F): N 126.168 126.168 124.901 1.267 RESID 207 (F): C 175.094 175.094 174.949 0.145 RESID 207 (F): CA 58.690 58.690 59.183 -0.493 RESID 207 (F): CB 41.663 41.663 39.837 1.826 RESID 207 (F): H 9.308 9.308 8.088 1.220 RESID 208 (L): N 123.199 123.199 127.551 -4.352 RESID 208 (L): C 176.580 176.580 176.988 -0.408 RESID 208 (L): CA 55.471 55.471 55.446 0.025 RESID 208 (L): CB 44.713 44.713 42.630 2.083 RESID 208 (L): H 8.376 8.376 8.190 0.186 RESID 209 (E): N 121.960 121.960 117.916 4.044 RESID 209 (E): C 176.226 176.226 176.239 -0.013 RESID 209 (E): CA 57.732 57.732 57.340 0.392 RESID 209 (E): CB 31.453 31.453 29.748 1.705 RESID 209 (E): H 8.500 8.500 8.573 -0.073 N HA C CA CB H RESID 3 (K): 1.982 ----- -2.125 -0.146 1.292 0.049 RESID 4 (A): -1.346 ----- -0.384 0.914 -0.214 0.399 RESID 5 (G): 0.793 ----- -0.334 0.109 ----- 0.632 RESID 6 (D): 0.030 ----- -0.783 0.556 -0.174 0.007 RESID 7 (F): -4.121 ----- 0.408 -0.880 3.755 0.053 RESID 8 (I): 0.679 ----- 0.046 2.146 2.608 1.117 RESID 9 (I): 4.791 ----- -0.848 1.216 2.149 0.826 RESID 10 (R): 6.101 ----- 0.540 -0.608 -2.502 0.429 RESID 11 (G): -1.505 ----- 0.412 -0.170 ----- 0.595 RESID 12 (G): 0.243 ----- 0.076 2.581 ----- 0.679 RESID 13 (F): 1.864 ----- 0.060 -0.853 0.534 -0.080 RESID 18 (P): ----- ----- 0.475 0.924 0.867 ----- RESID 19 (D): 1.106 ----- 0.657 1.109 0.999 0.134 RESID 20 (D): 4.034 ----- 0.434 0.743 0.283 0.235 RESID 21 (S): 0.329 ----- 1.336 1.081 1.009 0.437 RESID 22 (S): -0.720 ----- 1.442 0.743 1.292 -0.154 RESID 23 (S): -1.893 ----- 0.788 0.919 1.486 -0.015 RESID 24 (D): 1.028 ----- 1.470 -0.329 0.945 -0.089 RESID 25 (I): 2.247 ----- 0.717 0.526 3.241 -0.644 RESID 26 (K): -0.518 ----- 1.129 0.508 0.366 0.002 RESID 27 (L): 2.941 ----- -0.121 0.065 0.149 -0.059 RESID 28 (D): 3.242 ----- 0.340 1.068 -0.205 -0.206 RESID 29 (G): 1.846 ----- 1.082 2.024 ----- 0.542 RESID 30 (A): 1.096 ----- 1.253 1.438 0.747 -0.536 RESID 31 (K): -1.690 ----- 0.297 0.967 1.073 -0.620 RESID 32 (Q): 0.863 ----- 0.617 1.344 0.029 -0.238 RESID 33 (R): 3.358 ----- 0.762 1.470 -0.157 -0.247 RESID 36 (K): ----- ----- 0.447 1.020 1.802 ----- RESID 37 (A): -1.108 ----- 0.090 1.219 0.878 0.128 RESID 38 (T): 0.880 ----- 0.084 0.366 1.543 -0.221 RESID 39 (V): -0.585 ----- -0.952 -0.137 2.133 0.121 RESID 40 (D): 4.092 ----- -0.050 0.712 1.330 0.030 RESID 41 (S): -4.010 ----- -0.523 0.670 0.507 -0.471 RESID 42 (D): 1.107 ----- 1.505 0.628 0.763 0.437 RESID 43 (T): ----- ----- 2.514 1.179 1.308 ----- RESID 44 (Q): 2.516 ----- 2.569 2.185 3.905 0.716 RESID 45 (L): -4.086 ----- -0.746 1.004 0.464 -0.269 RESID 46 (G): -3.228 ----- -0.738 0.483 ----- 0.562 RESID 47 (L): -1.108 ----- 0.328 0.267 1.945 -0.159 RESID 48 (T): -6.639 ----- -1.070 -2.343 0.873 -0.402 RESID 49 (F): -5.626 ----- -0.236 -0.528 0.839 -0.155 RESID 50 (T): 7.064 ----- -0.026 3.174 3.404 0.222 RESID 51 (Y): -1.336 ----- -1.132 -0.099 2.715 0.530 RESID 52 (M): 3.129 ----- -0.799 -3.717 -3.386 -0.231 RESID 53 (F): -0.810 ----- -1.974 0.957 -2.353 -1.387 RESID 54 (A): 2.474 ----- -3.408 -2.248 4.035 -0.239 RESID 55 (D): -1.403 ----- -1.291 2.053 0.220 -0.542 RESID 56 (K): -7.617 ----- 0.288 -0.455 4.611 -1.330 RESID 57 (W): -6.568 ----- -2.769 -0.928 2.184 -1.452 RESID 58 (G): 2.447 ----- 0.080 0.240 ----- 0.565 RESID 59 (V): -4.231 ----- -2.074 0.178 3.577 0.905 RESID 60 (E): -0.252 ----- -0.771 -1.129 3.437 0.066 RESID 61 (L): 1.954 ----- -0.011 0.147 1.630 0.454 RESID 62 (V): 0.380 ----- -0.783 1.288 3.741 0.964 RESID 63 (A): 1.314 ----- -0.762 -0.621 1.495 0.158 RESID 64 (A): 0.337 ----- 1.633 -0.470 2.750 -0.297 RESID 65 (T): -5.684 ----- 3.680 2.389 -1.174 0.180 RESID 67 (F): 8.642 ----- ----- -0.258 ----- 1.089 RESID 74 (K): ----- ----- 1.208 -0.108 1.019 ----- RESID 75 (G): 0.667 ----- 0.935 1.642 ----- -0.112 RESID 76 (L): -2.413 ----- -0.004 1.358 2.709 -0.623 RESID 79 (G): ----- ----- 2.759 1.840 ----- ----- RESID 80 (L): 7.180 ----- -0.173 0.734 -2.141 1.502 RESID 81 (D): 1.639 ----- 2.972 2.125 0.268 -0.721 RESID 91 (P): ----- ----- -0.269 -1.207 1.169 ----- RESID 92 (A): -4.181 ----- -0.678 1.248 0.936 0.784 RESID 93 (T): -2.649 ----- -2.267 -0.406 2.376 0.059 RESID 94 (L): 0.026 ----- 0.424 -0.063 2.317 0.519 RESID 95 (L): -0.375 ----- 0.469 1.339 0.650 0.800 RESID 96 (L): 2.873 ----- -0.447 1.215 0.308 -0.359 RESID 97 (Q): -0.366 ----- 0.584 0.411 5.616 0.568 RESID 98 (Y): -1.378 ----- -0.142 -0.030 1.433 1.110 RESID 99 (Y): -0.356 ----- 1.259 -0.334 1.681 -0.225 RESID 100 (P): ----- ----- 1.513 0.213 1.048 ----- RESID 101 (M): -2.196 ----- 1.594 -0.301 -2.704 1.509 RESID 102 (G): 11.543 ----- 1.396 2.505 ----- 0.902 RESID 103 (G): 1.264 ----- -0.406 1.555 ----- 0.545 RESID 104 (T): -4.569 ----- -0.385 0.881 2.792 -0.564 RESID 105 (N): ----- ----- -0.321 0.391 1.012 ----- RESID 106 (S): -2.720 ----- 0.912 1.161 0.898 -0.060 RESID 107 (A): 7.571 ----- -1.146 0.691 0.276 0.237 RESID 108 (F): -0.745 ----- -1.355 -0.653 1.185 -0.522 RESID 109 (Q): 3.770 ----- -1.936 -0.430 0.841 0.145 RESID 110 (P): ----- ----- -1.048 -1.168 2.015 ----- RESID 111 (Y): -0.977 ----- 0.343 0.861 -2.000 0.082 RESID 112 (G): -2.729 ----- -0.259 -0.269 ----- -0.469 RESID 113 (G): 0.031 ----- -0.347 1.383 ----- 0.144 RESID 114 (L): 1.020 ----- 1.010 0.796 2.099 0.947 RESID 115 (G): 3.176 ----- -0.363 2.260 ----- 0.031 RESID 116 (V): 4.263 ----- -1.053 0.912 1.964 -0.106 RESID 117 (N): 4.296 ----- -2.330 1.006 2.683 0.721 RESID 118 (Y): 0.269 ----- 0.084 -1.197 0.315 0.202 RESID 119 (T): 3.635 ----- -2.756 1.618 1.749 0.362 RESID 120 (T): 3.573 ----- -2.869 -2.051 2.010 -0.599 RESID 121 (F): ----- ----- -0.124 ----- 2.990 ----- RESID 122 (F): -4.751 ----- -2.631 -1.679 0.140 -0.048 RESID 123 (D): -4.781 ----- 0.758 2.651 -2.756 1.041 RESID 124 (E): ----- ----- 1.960 3.872 -2.279 ----- RESID 125 (D): 6.785 ----- 0.218 -0.876 2.311 0.765 RESID 126 (L): 5.175 ----- -0.044 1.845 3.462 0.848 RESID 127 (A): -3.918 ----- 2.308 0.981 0.369 -0.656 RESID 129 (N): ----- ----- 2.272 ----- -1.573 ----- RESID 130 (R): -2.896 ----- 1.580 -1.660 -0.308 -0.855 RESID 131 (K): 2.538 ----- 2.567 2.417 0.683 -0.528 RESID 132 (A): 0.861 ----- -0.535 1.004 1.172 -0.415 RESID 133 (Q): -1.444 ----- -1.631 0.249 1.090 -0.293 RESID 134 (G): -3.749 ----- 0.041 0.648 ----- -0.125 RESID 135 (F): 2.267 ----- 0.007 3.552 1.229 0.704 RESID 136 (S): 1.261 ----- 1.189 1.748 2.335 0.308 RESID 137 (S): -1.952 ----- -1.595 1.070 0.957 0.115 RESID 138 (M): 0.781 ----- -1.936 -0.182 5.152 -0.105 RESID 141 (Q): ----- ----- 0.779 ----- 2.924 ----- RESID 142 (D): 1.811 ----- -0.270 1.697 -2.270 0.241 RESID 143 (S): -1.508 ----- -0.628 -0.410 1.756 0.038 RESID 144 (W): 3.815 ----- 3.024 1.173 3.698 0.276 RESID 145 (G): 1.020 ----- -0.857 2.786 ----- 0.748 RESID 146 (L): -0.961 ----- -0.886 -0.070 2.530 0.420 RESID 147 (A): 2.565 ----- -0.464 0.215 1.868 -0.665 RESID 148 (G): -1.166 ----- 0.181 0.616 ----- 1.106 RESID 149 (E): 1.327 ----- -0.097 0.174 4.672 0.435 RESID 150 (L): -1.211 ----- -0.079 0.920 3.055 0.518 RESID 151 (G): -3.116 ----- -0.929 0.741 ----- -0.295 RESID 152 (F): -3.012 ----- -1.555 2.849 0.400 0.363 RESID 153 (D): -2.068 ----- 2.073 0.253 0.263 -0.536 RESID 154 (Y): -5.303 ----- 1.282 1.537 3.289 0.740 RESID 155 (M): 1.345 ----- 0.262 -0.579 -4.278 0.345 RESID 156 (L): 1.574 ----- 0.209 1.553 1.638 1.027 RESID 157 (N): 1.881 ----- -1.875 -1.806 1.000 0.282 RESID 158 (E): -4.459 ----- -1.377 2.215 0.191 -0.271 RESID 159 (H): -1.687 ----- -0.822 1.130 1.640 0.290 RESID 160 (A): 0.732 ----- 1.589 1.008 1.179 1.541 RESID 161 (L): 2.176 ----- -0.073 1.119 1.506 0.130 RESID 162 (F): 2.988 ----- -2.544 1.086 0.782 0.524 RESID 163 (N): 5.563 ----- -2.240 0.001 5.717 -2.012 RESID 164 (M): -4.147 ----- -0.702 2.119 1.662 -1.393 RESID 165 (A): -4.184 ----- -0.425 0.954 0.965 0.092 RESID 166 (V): 0.049 ----- -2.795 -1.036 3.382 0.282 RESID 167 (W): -5.321 ----- -2.214 2.625 3.768 0.833 RESID 168 (Y): -4.484 ----- 0.372 -0.300 3.006 0.205 RESID 169 (M): 0.351 ----- -2.774 1.714 -0.545 -0.471 RESID 170 (D): -3.757 ----- 0.614 0.897 -0.325 -0.402 RESID 171 (I): 5.763 ----- -0.439 0.304 0.550 -0.387 RESID 172 (D): 3.217 ----- -0.150 -0.741 1.316 -0.028 RESID 173 (T): 2.424 ----- -1.459 -0.524 -1.444 0.844 RESID 176 (S): ----- ----- 0.647 -0.112 0.674 ----- RESID 177 (I): 1.732 ----- -0.104 1.090 1.884 -0.089 RESID 178 (N): 7.575 ----- 3.989 3.217 3.113 -0.135 RESID 182 (A): -3.971 ----- 0.790 2.627 -0.255 -0.184 RESID 183 (L): -1.035 ----- 1.502 0.718 1.581 -0.648 RESID 184 (G): 1.170 ----- 0.450 1.755 ----- 0.179 RESID 185 (V): -4.052 ----- -0.583 0.496 1.170 -0.602 RESID 186 (N): 3.810 ----- 0.156 0.717 1.000 0.166 RESID 187 (K): 0.563 ----- -1.250 0.301 0.558 -0.414 RESID 189 (K): ----- ----- -0.027 1.779 ----- ----- RESID 190 (V): -1.234 ----- 0.505 -0.464 2.754 -0.885 RESID 191 (D): 5.592 ----- -0.040 1.177 -0.442 0.252 RESID 192 (V): 1.452 ----- -1.834 0.042 1.333 -0.213 RESID 193 (D): 6.545 ----- 0.319 -0.625 1.849 -0.433 RESID 198 (V): 7.953 ----- 0.353 -2.091 2.166 0.293 RESID 199 (Y): -3.487 ----- -1.493 -1.544 0.300 0.063 RESID 200 (M): -1.339 ----- ----- -4.996 ----- 0.933 RESID 201 (I): ----- ----- -0.509 0.138 2.809 ----- RESID 202 (G): -0.552 ----- -2.003 4.126 ----- 0.088 RESID 203 (F): -0.280 ----- 0.023 1.642 3.816 0.662 RESID 204 (G): -1.334 ----- -0.269 2.048 ----- 0.962 RESID 205 (Y): 1.133 ----- -0.056 0.880 2.307 1.531 RESID 206 (K): 5.976 ----- -0.994 0.802 1.132 0.421 RESID 207 (F): 1.267 ----- 0.145 -0.493 1.826 1.220 RESID 208 (L): -4.352 ----- -0.408 0.025 2.083 0.186 RESID 209 (E): 4.044 ----- -0.013 0.392 1.705 -0.073 DATA CS_STAT_INFO N RMS: 3.469 ppm Count: 154 Average Difference: -0.361 +/- 3.462 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.322 ppm Count: 169 Average Difference: 0.067 +/- 1.324 ppm DATA CS_STAT_INFO CA RMS: 1.445 ppm Count: 168 Average Difference: -0.586 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 2.140 ppm Count: 148 Average Difference: -1.292 +/- 1.711 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 154 Average Difference: -0.123 +/- 0.610 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.692 0.701 RESID 2 (H): CA 53.804 53.804 55.428 -1.624 RESID 2 (H): CB 30.780 30.780 31.757 -0.977 RESID 3 (K): N 121.908 121.908 120.558 1.350 RESID 3 (K): C 173.475 173.475 174.544 -1.069 RESID 3 (K): CA 55.027 55.027 54.252 0.775 RESID 3 (K): CB 35.200 35.200 35.273 -0.073 RESID 3 (K): H 8.608 8.608 8.569 0.039 RESID 4 (A): N 120.771 120.771 121.994 -1.223 RESID 4 (A): C 178.118 178.118 178.540 -0.422 RESID 4 (A): CA 53.439 53.439 53.422 0.017 RESID 4 (A): CB 18.049 18.049 18.290 -0.241 RESID 4 (A): H 8.581 8.581 8.051 0.530 RESID 5 (G): N 112.807 112.807 111.661 1.146 RESID 5 (G): C 173.788 173.788 174.796 -1.008 RESID 5 (G): CA 44.820 44.820 44.870 -0.050 RESID 5 (G): H 9.170 9.170 8.082 1.088 RESID 6 (D): N 121.504 121.504 121.925 -0.421 RESID 6 (D): C 174.307 174.307 174.679 -0.372 RESID 6 (D): CA 55.818 55.818 56.018 -0.200 RESID 6 (D): CB 41.575 41.575 41.670 -0.095 RESID 6 (D): H 7.619 7.619 7.576 0.043 RESID 7 (F): N 121.212 121.212 126.750 -5.538 RESID 7 (F): C 174.030 174.030 174.195 -0.165 RESID 7 (F): CA 56.601 56.601 57.584 -0.983 RESID 7 (F): CB 43.076 43.076 40.173 2.902 RESID 7 (F): H 8.285 8.285 8.888 -0.603 RESID 8 (I): N 128.185 128.185 127.301 0.884 RESID 8 (I): C 173.961 173.961 174.367 -0.406 RESID 8 (I): CA 61.723 61.723 59.974 1.749 RESID 8 (I): CB 43.669 43.669 41.383 2.286 RESID 8 (I): H 9.245 9.245 7.951 1.294 RESID 9 (I): N 125.624 125.624 124.430 1.194 RESID 9 (I): C 173.731 173.731 174.702 -0.971 RESID 9 (I): CA 60.290 60.290 59.434 0.856 RESID 9 (I): CB 42.091 42.091 37.136 4.955 RESID 9 (I): H 8.628 8.628 8.981 -0.353 RESID 10 (R): N 125.025 125.025 127.458 -2.433 RESID 10 (R): C 175.074 175.074 174.271 0.803 RESID 10 (R): CA 54.494 54.494 54.388 0.106 RESID 10 (R): CB 32.772 32.772 34.587 -1.815 RESID 10 (R): H 9.225 9.225 8.935 0.290 RESID 11 (G): N 106.141 106.141 108.477 -2.336 RESID 11 (G): C 171.959 171.959 171.685 0.274 RESID 11 (G): CA 45.207 45.207 44.162 1.045 RESID 11 (G): H 8.885 8.885 7.701 1.184 RESID 12 (G): N 107.818 107.818 105.197 2.621 RESID 12 (G): C 171.465 171.465 171.999 -0.534 RESID 12 (G): CA 47.313 47.313 45.916 1.397 RESID 12 (G): H 8.433 8.433 7.604 0.829 RESID 13 (F): N 120.233 120.233 116.203 4.030 RESID 13 (F): C 174.056 174.056 173.609 0.447 RESID 13 (F): CA 57.151 57.151 56.277 0.874 RESID 13 (F): CB 41.625 41.625 40.013 1.612 RESID 13 (F): H 8.606 8.606 7.783 0.823 RESID 18 (P): C 176.552 176.552 176.813 -0.261 RESID 18 (P): CA 64.091 64.091 62.504 1.587 RESID 18 (P): CB 33.649 33.649 32.535 1.114 RESID 19 (D): N 121.094 121.094 120.935 0.159 RESID 19 (D): C 176.047 176.047 178.211 -2.164 RESID 19 (D): CA 55.274 55.274 57.221 -1.946 RESID 19 (D): CB 42.043 42.043 40.478 1.565 RESID 19 (D): H 8.372 8.372 8.715 -0.343 RESID 20 (D): N 123.179 123.179 119.057 4.122 RESID 20 (D): C 176.790 176.790 177.516 -0.726 RESID 20 (D): CA 55.095 55.095 55.898 -0.803 RESID 20 (D): CB 41.834 41.834 40.952 0.882 RESID 20 (D): H 8.357 8.357 8.416 -0.059 RESID 21 (S): N 117.319 117.319 113.335 3.984 RESID 21 (S): C 175.218 175.218 174.445 0.773 RESID 21 (S): CA 60.134 60.134 59.843 0.291 RESID 21 (S): CB 64.701 64.701 63.559 1.142 RESID 21 (S): H 8.398 8.398 7.537 0.861 RESID 22 (S): N 117.994 117.994 114.512 3.482 RESID 22 (S): C 174.877 174.877 172.982 1.895 RESID 22 (S): CA 59.839 59.839 59.409 0.430 RESID 22 (S): CB 64.669 64.669 62.487 2.182 RESID 22 (S): H 8.314 8.314 7.831 0.483 RESID 23 (S): N 117.809 117.809 119.122 -1.313 RESID 23 (S): C 174.298 174.298 173.628 0.670 RESID 23 (S): CA 59.629 59.629 56.761 2.868 RESID 23 (S): CB 64.802 64.802 65.357 -0.555 RESID 23 (S): H 8.143 8.143 8.101 0.042 RESID 24 (D): N 122.829 122.829 121.687 1.142 RESID 24 (D): C 176.250 176.250 176.973 -0.723 RESID 24 (D): CA 55.493 55.493 54.905 0.588 RESID 24 (D): CB 41.841 41.841 41.169 0.672 RESID 24 (D): H 8.234 8.234 8.672 -0.438 RESID 25 (I): N 120.717 120.717 118.582 2.135 RESID 25 (I): C 176.204 176.204 174.652 1.552 RESID 25 (I): CA 62.556 62.556 61.488 1.068 RESID 25 (I): CB 39.668 39.668 36.797 2.871 RESID 25 (I): H 7.884 7.884 7.847 0.037 RESID 26 (K): N 124.527 124.527 119.913 4.614 RESID 26 (K): C 176.616 176.616 176.342 0.274 RESID 26 (K): CA 57.192 57.192 56.607 0.585 RESID 26 (K): CB 33.809 33.809 33.096 0.713 RESID 26 (K): H 8.164 8.164 7.954 0.210 RESID 27 (L): N 123.292 123.292 118.584 4.708 RESID 27 (L): C 177.077 177.077 176.043 1.034 RESID 27 (L): CA 56.173 56.173 55.036 1.137 RESID 27 (L): CB 43.317 43.317 42.407 0.910 RESID 27 (L): H 8.100 8.100 8.418 -0.318 RESID 28 (D): N 121.059 121.059 120.379 0.680 RESID 28 (D): C 176.929 176.929 176.190 0.739 RESID 28 (D): CA 55.348 55.348 54.416 0.932 RESID 28 (D): CB 42.075 42.075 41.213 0.862 RESID 28 (D): H 8.209 8.209 8.101 0.108 RESID 29 (G): N 110.032 110.032 107.325 2.707 RESID 29 (G): C 174.364 174.364 172.871 1.493 RESID 29 (G): CA 46.878 46.878 44.871 2.007 RESID 29 (G): H 8.274 8.274 8.378 -0.104 RESID 30 (A): N 124.102 124.102 122.940 1.162 RESID 30 (A): C 178.005 178.005 176.745 1.260 RESID 30 (A): CA 53.824 53.824 52.202 1.623 RESID 30 (A): CB 20.127 20.127 19.915 0.212 RESID 30 (A): H 8.085 8.085 8.227 -0.142 RESID 31 (K): N 119.810 119.810 117.273 2.537 RESID 31 (K): C 176.650 176.650 175.130 1.520 RESID 31 (K): CA 57.472 57.472 56.742 0.730 RESID 31 (K): CB 33.948 33.948 31.767 2.181 RESID 31 (K): H 8.075 8.075 8.376 -0.301 RESID 32 (Q): N 121.045 121.045 118.545 2.500 RESID 32 (Q): C 175.862 175.862 175.593 0.269 RESID 32 (Q): CA 56.939 56.939 55.625 1.314 RESID 32 (Q): CB 30.194 30.194 29.003 1.191 RESID 32 (Q): H 8.182 8.182 7.990 0.192 RESID 33 (R): N 122.683 122.683 119.667 3.016 RESID 33 (R): C 176.492 176.492 175.945 0.547 RESID 33 (R): CA 57.082 57.082 56.753 0.329 RESID 33 (R): CB 31.952 31.952 32.063 -0.111 RESID 33 (R): H 8.288 8.288 8.406 -0.118 RESID 36 (K): C 176.028 176.028 175.241 0.787 RESID 36 (K): CA 57.223 57.223 56.242 0.981 RESID 36 (K): CB 34.262 34.262 32.987 1.274 RESID 37 (A): N 125.793 125.793 126.858 -1.065 RESID 37 (A): C 177.567 177.567 176.080 1.487 RESID 37 (A): CA 53.568 53.568 51.633 1.935 RESID 37 (A): CB 20.408 20.408 20.245 0.163 RESID 37 (A): H 8.329 8.329 8.417 -0.088 RESID 38 (T): N 113.398 113.398 113.874 -0.476 RESID 38 (T): C 174.556 174.556 174.014 0.542 RESID 38 (T): CA 62.551 62.551 62.796 -0.245 RESID 38 (T): CB 71.054 71.054 68.269 2.784 RESID 38 (T): H 8.007 8.007 8.185 -0.178 RESID 39 (V): N 120.865 120.865 125.059 -4.194 RESID 39 (V): C 175.523 175.523 174.570 0.953 RESID 39 (V): CA 63.100 63.100 62.230 0.870 RESID 39 (V): CB 34.044 34.044 32.722 1.322 RESID 39 (V): H 8.043 8.043 8.097 -0.054 RESID 40 (D): N 124.053 124.053 121.578 2.475 RESID 40 (D): C 176.132 176.132 175.849 0.283 RESID 40 (D): CA 55.281 55.281 54.950 0.331 RESID 40 (D): CB 42.219 42.219 41.543 0.676 RESID 40 (D): H 8.333 8.333 8.129 0.204 RESID 41 (S): N 115.655 115.655 116.713 -1.058 RESID 41 (S): C 174.147 174.147 173.012 1.135 RESID 41 (S): CA 59.367 59.367 58.010 1.357 RESID 41 (S): CB 65.027 65.027 63.346 1.681 RESID 41 (S): H 8.142 8.142 8.473 -0.331 RESID 42 (D): N 123.005 123.005 121.330 1.675 RESID 42 (D): C 176.578 176.578 176.437 0.141 RESID 42 (D): CA 55.439 55.439 53.764 1.675 RESID 42 (D): CB 42.404 42.404 42.250 0.154 RESID 42 (D): H 8.433 8.433 7.825 0.608 RESID 43 (T): C 176.244 176.244 174.923 1.321 RESID 43 (T): CA 62.772 62.772 62.321 0.452 RESID 43 (T): CB 71.018 71.018 69.577 1.441 RESID 44 (Q): N 123.824 123.824 121.323 2.501 RESID 44 (Q): C 177.061 177.061 174.948 2.113 RESID 44 (Q): CA 57.279 57.279 56.690 0.589 RESID 44 (Q): CB 33.662 33.662 29.459 4.203 RESID 44 (Q): H 8.270 8.270 8.126 0.144 RESID 45 (L): N 122.159 122.159 117.224 4.935 RESID 45 (L): C 176.419 176.419 176.019 0.400 RESID 45 (L): CA 56.118 56.118 53.684 2.434 RESID 45 (L): CB 42.621 42.621 43.813 -1.192 RESID 45 (L): H 7.940 7.940 8.143 -0.203 RESID 46 (G): N 107.861 107.861 105.153 2.708 RESID 46 (G): C 171.538 171.538 171.757 -0.219 RESID 46 (G): CA 44.775 44.775 44.438 0.337 RESID 46 (G): H 8.566 8.566 8.107 0.459 RESID 47 (L): N 122.959 122.959 120.424 2.535 RESID 47 (L): C 175.422 175.422 175.111 0.311 RESID 47 (L): CA 54.331 54.331 53.517 0.814 RESID 47 (L): CB 48.343 48.343 46.267 2.076 RESID 47 (L): H 8.457 8.457 7.892 0.565 RESID 48 (T): N 112.144 112.144 116.825 -4.681 RESID 48 (T): C 172.347 172.347 173.241 -0.894 RESID 48 (T): CA 59.573 59.573 61.765 -2.192 RESID 48 (T): CB 72.843 72.843 71.443 1.400 RESID 48 (T): H 8.814 8.814 8.805 0.009 RESID 49 (F): N 118.787 118.787 124.810 -6.023 RESID 49 (F): C 174.623 174.623 175.167 -0.544 RESID 49 (F): CA 55.737 55.737 57.133 -1.396 RESID 49 (F): CB 42.986 42.986 40.721 2.265 RESID 49 (F): H 8.455 8.455 8.740 -0.285 RESID 50 (T): N 121.279 121.279 113.531 7.748 RESID 50 (T): C 173.272 173.272 172.982 0.290 RESID 50 (T): CA 63.315 63.315 60.741 2.574 RESID 50 (T): CB 74.327 74.327 71.397 2.930 RESID 50 (T): H 9.372 9.372 7.818 1.554 RESID 51 (Y): N 126.005 126.005 123.343 2.662 RESID 51 (Y): C 174.837 174.837 175.249 -0.412 RESID 51 (Y): CA 56.860 56.860 56.535 0.325 RESID 51 (Y): CB 42.447 42.447 39.649 2.798 RESID 51 (Y): H 9.157 9.157 8.209 0.948 RESID 52 (M): N 127.601 127.601 123.164 4.437 RESID 52 (M): C 174.466 174.466 174.603 -0.137 RESID 52 (M): CA 53.171 53.171 55.727 -2.556 RESID 52 (M): CB 29.467 29.467 33.578 -4.111 RESID 52 (M): H 7.998 7.998 8.043 -0.045 RESID 53 (F): N 123.918 123.918 126.787 -2.869 RESID 53 (F): C 173.685 173.685 175.562 -1.877 RESID 53 (F): CA 57.614 57.614 56.739 0.875 RESID 53 (F): CB 40.111 40.111 40.641 -0.530 RESID 53 (F): H 7.762 7.762 9.120 -1.358 RESID 54 (A): N 125.892 125.892 127.544 -1.652 RESID 54 (A): C 174.976 174.976 177.013 -2.037 RESID 54 (A): CA 51.443 51.443 53.290 -1.847 RESID 54 (A): CB 23.534 23.534 17.800 5.734 RESID 54 (A): H 8.396 8.396 8.473 -0.078 RESID 55 (D): N 118.951 118.951 119.174 -0.223 RESID 55 (D): C 174.777 174.777 175.807 -1.030 RESID 55 (D): CA 59.139 59.139 55.530 3.609 RESID 55 (D): CB 40.948 40.948 39.727 1.221 RESID 55 (D): H 8.632 8.632 8.465 0.167 RESID 56 (K): N 106.363 106.363 115.323 -8.960 RESID 56 (K): C 174.930 174.930 174.670 0.260 RESID 56 (K): CA 55.870 55.870 56.857 -0.987 RESID 56 (K): CB 35.437 35.437 35.282 0.155 RESID 56 (K): H 7.300 7.300 8.049 -0.749 RESID 57 (W): N 115.784 115.784 117.843 -2.059 RESID 57 (W): C 173.960 173.960 174.835 -0.875 RESID 57 (W): CA 55.957 55.957 57.024 -1.067 RESID 57 (W): CB 35.176 35.176 33.688 1.488 RESID 57 (W): H 6.612 6.612 7.709 -1.097 RESID 58 (G): N 107.657 107.657 104.832 2.825 RESID 58 (G): C 172.720 172.720 171.665 1.055 RESID 58 (G): CA 45.784 45.784 44.656 1.128 RESID 58 (G): H 9.271 9.271 8.647 0.624 RESID 59 (V): N 118.434 118.434 118.156 0.278 RESID 59 (V): C 172.973 172.973 174.055 -1.082 RESID 59 (V): CA 60.638 60.638 61.063 -0.425 RESID 59 (V): CB 36.036 36.036 36.436 -0.400 RESID 59 (V): H 9.080 9.080 8.283 0.797 RESID 60 (E): N 127.915 127.915 123.894 4.021 RESID 60 (E): C 174.464 174.464 174.489 -0.025 RESID 60 (E): CA 53.751 53.751 54.855 -1.104 RESID 60 (E): CB 36.042 36.042 33.764 2.279 RESID 60 (E): H 9.431 9.431 8.999 0.432 RESID 61 (L): N 127.764 127.764 123.320 4.444 RESID 61 (L): C 174.746 174.746 174.449 0.297 RESID 61 (L): CA 53.991 53.991 54.520 -0.529 RESID 61 (L): CB 46.880 46.880 44.325 2.554 RESID 61 (L): H 8.730 8.730 8.460 0.270 RESID 62 (V): N 126.465 126.465 124.615 1.850 RESID 62 (V): C 174.453 174.453 174.083 0.370 RESID 62 (V): CA 62.285 62.285 59.986 2.299 RESID 62 (V): CB 35.086 35.086 34.071 1.015 RESID 62 (V): H 9.068 9.068 8.022 1.046 RESID 63 (A): N 130.444 130.444 129.075 1.369 RESID 63 (A): C 174.030 174.030 175.214 -1.184 RESID 63 (A): CA 51.250 51.250 51.791 -0.541 RESID 63 (A): CB 23.503 23.503 22.661 0.842 RESID 63 (A): H 9.124 9.124 8.827 0.297 RESID 64 (A): N 121.285 121.285 124.878 -3.593 RESID 64 (A): C 176.843 176.843 177.265 -0.422 RESID 64 (A): CA 52.170 52.170 52.342 -0.172 RESID 64 (A): CB 23.172 23.172 19.271 3.901 RESID 64 (A): H 7.995 7.995 8.518 -0.523 RESID 65 (T): N 109.734 109.734 113.514 -3.780 RESID 65 (T): C 176.739 176.739 172.726 4.013 RESID 65 (T): CA 61.660 61.660 58.170 3.490 RESID 65 (T): CB 68.341 68.341 70.579 -2.238 RESID 65 (T): H 8.108 8.108 7.851 0.258 RESID 67 (F): N 123.676 123.676 119.906 3.770 RESID 67 (F): CA 56.849 56.849 59.017 -2.168 RESID 67 (F): H 8.382 8.382 8.499 -0.117 RESID 74 (K): C 177.704 177.704 177.431 0.273 RESID 74 (K): CA 56.028 56.028 56.692 -0.664 RESID 74 (K): CB 34.062 34.062 32.533 1.529 RESID 75 (G): N 108.841 108.841 106.146 2.695 RESID 75 (G): C 174.405 174.405 173.447 0.958 RESID 75 (G): CA 46.712 46.712 45.072 1.639 RESID 75 (G): H 8.069 8.069 7.819 0.250 RESID 76 (L): N 120.093 120.093 121.907 -1.814 RESID 76 (L): C 176.997 176.997 176.236 0.761 RESID 76 (L): CA 56.180 56.180 54.776 1.404 RESID 76 (L): CB 45.997 45.997 41.197 4.800 RESID 76 (L): H 7.623 7.623 8.162 -0.539 RESID 79 (G): C 175.675 175.675 174.218 1.457 RESID 79 (G): CA 47.099 47.099 45.165 1.934 RESID 80 (L): N 130.062 130.062 120.306 9.756 RESID 80 (L): C 176.062 176.062 176.371 -0.309 RESID 80 (L): CA 55.404 55.404 55.532 -0.128 RESID 80 (L): CB 43.006 43.006 42.349 0.657 RESID 80 (L): H 9.441 9.441 7.878 1.563 RESID 81 (D): N 124.816 124.816 118.399 6.417 RESID 81 (D): C 178.992 178.992 176.396 2.596 RESID 81 (D): CA 55.769 55.769 53.842 1.927 RESID 81 (D): CB 41.947 41.947 41.566 0.380 RESID 81 (D): H 7.854 7.854 7.994 -0.140 RESID 91 (P): C 175.297 175.297 175.290 0.007 RESID 91 (P): CA 61.833 61.833 62.418 -0.585 RESID 91 (P): CB 33.531 33.531 32.367 1.164 RESID 92 (A): N 123.521 123.521 121.638 1.883 RESID 92 (A): C 175.643 175.643 175.325 0.318 RESID 92 (A): CA 52.675 52.675 50.075 2.600 RESID 92 (A): CB 22.725 22.725 22.395 0.330 RESID 92 (A): H 8.829 8.829 7.724 1.105 RESID 93 (T): N 117.599 117.599 115.550 2.049 RESID 93 (T): C 171.440 171.440 172.465 -1.025 RESID 93 (T): CA 62.066 62.066 61.752 0.314 RESID 93 (T): CB 72.352 72.352 70.941 1.411 RESID 93 (T): H 8.237 8.237 7.951 0.286 RESID 94 (L): N 129.530 129.530 125.052 4.478 RESID 94 (L): C 174.995 174.995 175.224 -0.229 RESID 94 (L): CA 54.194 54.194 53.843 0.351 RESID 94 (L): CB 47.165 47.165 44.948 2.217 RESID 94 (L): H 8.732 8.732 8.298 0.434 RESID 95 (L): N 124.181 124.181 120.712 3.469 RESID 95 (L): C 175.270 175.270 174.570 0.700 RESID 95 (L): CA 55.533 55.533 54.927 0.606 RESID 95 (L): CB 46.672 46.672 47.204 -0.532 RESID 95 (L): H 9.485 9.485 9.197 0.288 RESID 96 (L): N 123.444 123.444 123.334 0.110 RESID 96 (L): C 174.997 174.997 174.857 0.140 RESID 96 (L): CA 55.313 55.313 54.300 1.013 RESID 96 (L): CB 45.148 45.148 44.381 0.767 RESID 96 (L): H 8.836 8.836 9.135 -0.299 RESID 97 (Q): N 121.545 121.545 122.919 -1.374 RESID 97 (Q): C 174.324 174.324 174.816 -0.492 RESID 97 (Q): CA 55.388 55.388 54.794 0.594 RESID 97 (Q): CB 37.524 37.524 31.158 6.366 RESID 97 (Q): H 9.566 9.566 8.866 0.700 RESID 98 (Y): N 122.246 122.246 125.970 -3.724 RESID 98 (Y): C 173.409 173.409 174.299 -0.890 RESID 98 (Y): CA 55.655 55.655 57.354 -1.699 RESID 98 (Y): CB 43.208 43.208 41.143 2.065 RESID 98 (Y): H 9.053 9.053 9.246 -0.193 RESID 99 (Y): N 126.872 126.872 127.892 -1.020 RESID 99 (Y): C 175.310 175.310 174.126 1.184 RESID 99 (Y): CA 54.756 54.756 55.022 -0.266 RESID 99 (Y): CB 39.635 39.635 38.313 1.322 RESID 99 (Y): H 8.344 8.344 7.887 0.457 RESID 100 (P): C 178.304 178.304 177.381 0.923 RESID 100 (P): CA 65.410 65.410 64.930 0.480 RESID 100 (P): CB 33.107 33.107 32.297 0.810 RESID 101 (M): N 114.703 114.703 116.252 -1.549 RESID 101 (M): C 178.218 178.218 176.929 1.289 RESID 101 (M): CA 54.147 54.147 55.669 -1.522 RESID 101 (M): CB 30.956 30.956 34.044 -3.088 RESID 101 (M): H 9.432 9.432 7.939 1.493 RESID 102 (G): N 117.671 117.671 107.231 10.440 RESID 102 (G): C 175.611 175.611 174.417 1.194 RESID 102 (G): CA 47.452 47.452 46.095 1.357 RESID 102 (G): H 8.671 8.671 7.994 0.677 RESID 103 (G): N 111.298 111.298 110.916 0.382 RESID 103 (G): C 174.054 174.054 174.837 -0.783 RESID 103 (G): CA 46.820 46.820 44.737 2.083 RESID 103 (G): H 9.436 9.436 8.734 0.702 RESID 104 (T): N 109.330 109.330 113.538 -4.208 RESID 104 (T): C 174.248 174.248 174.832 -0.584 RESID 104 (T): CA 61.454 61.454 61.014 0.440 RESID 104 (T): CB 72.711 72.711 70.222 2.489 RESID 104 (T): H 7.321 7.321 7.753 -0.432 RESID 105 (N): C 175.032 175.032 174.988 0.044 RESID 105 (N): CA 53.413 53.413 52.992 0.421 RESID 105 (N): CB 38.843 38.843 37.858 0.985 RESID 106 (S): N 113.116 113.116 115.862 -2.746 RESID 106 (S): C 175.961 175.961 174.796 1.165 RESID 106 (S): CA 59.289 59.289 57.931 1.358 RESID 106 (S): CB 65.208 65.208 63.968 1.240 RESID 106 (S): H 7.487 7.487 7.479 0.008 RESID 107 (A): N 132.317 132.317 123.712 8.605 RESID 107 (A): C 176.554 176.554 176.620 -0.066 RESID 107 (A): CA 54.999 54.999 52.703 2.296 RESID 107 (A): CB 19.530 19.530 19.223 0.307 RESID 107 (A): H 8.891 8.891 8.178 0.713 RESID 108 (F): N 116.265 116.265 116.961 -0.696 RESID 108 (F): C 174.254 174.254 175.233 -0.979 RESID 108 (F): CA 56.664 56.664 56.493 0.171 RESID 108 (F): CB 41.235 41.235 39.434 1.801 RESID 108 (F): H 7.592 7.592 7.782 -0.190 RESID 109 (Q): N 128.401 128.401 122.681 5.720 RESID 109 (Q): C 172.298 172.298 174.276 -1.978 RESID 109 (Q): CA 52.937 52.937 52.795 0.142 RESID 109 (Q): CB 29.980 29.980 30.555 -0.575 RESID 109 (Q): H 9.095 9.095 8.657 0.438 RESID 110 (P): C 175.005 175.005 175.513 -0.508 RESID 110 (P): CA 62.224 62.224 62.157 0.067 RESID 110 (P): CB 34.129 34.129 32.995 1.134 RESID 111 (Y): N 115.731 115.731 116.139 -0.408 RESID 111 (Y): C 173.783 173.783 173.508 0.275 RESID 111 (Y): CA 57.072 57.072 56.811 0.261 RESID 111 (Y): CB 39.435 39.435 39.703 -0.267 RESID 111 (Y): H 8.510 8.510 8.267 0.243 RESID 112 (G): N 103.737 103.737 107.243 -3.506 RESID 112 (G): C 172.014 172.014 173.093 -1.079 RESID 112 (G): CA 44.644 44.644 43.421 1.223 RESID 112 (G): H 8.149 8.149 8.556 -0.407 RESID 113 (G): N 108.372 108.372 106.563 1.809 RESID 113 (G): C 171.486 171.486 172.249 -0.763 RESID 113 (G): CA 46.840 46.840 44.039 2.801 RESID 113 (G): H 9.028 9.028 8.615 0.413 RESID 114 (L): N 120.469 120.469 120.956 -0.487 RESID 114 (L): C 175.878 175.878 174.842 1.036 RESID 114 (L): CA 54.611 54.611 54.957 -0.346 RESID 114 (L): CB 48.977 48.977 45.711 3.267 RESID 114 (L): H 8.741 8.741 8.035 0.706 RESID 115 (G): N 111.145 111.145 111.190 -0.045 RESID 115 (G): C 171.336 171.336 172.037 -0.701 RESID 115 (G): CA 47.855 47.855 45.750 2.105 RESID 115 (G): H 8.952 8.952 9.171 -0.219 RESID 116 (V): N 118.641 118.641 114.951 3.690 RESID 116 (V): C 172.617 172.617 173.738 -1.121 RESID 116 (V): CA 60.716 60.716 59.181 1.535 RESID 116 (V): CB 37.372 37.372 34.677 2.695 RESID 116 (V): H 8.844 8.844 7.976 0.868 RESID 117 (N): N 123.839 123.839 120.325 3.514 RESID 117 (N): C 171.105 171.105 173.486 -2.381 RESID 117 (N): CA 52.942 52.942 52.717 0.225 RESID 117 (N): CB 44.578 44.578 42.222 2.356 RESID 117 (N): H 9.647 9.647 8.996 0.651 RESID 118 (Y): N 125.160 125.160 122.096 3.064 RESID 118 (Y): C 174.349 174.349 173.628 0.721 RESID 118 (Y): CA 56.557 56.557 54.903 1.654 RESID 118 (Y): CB 42.564 42.564 39.593 2.971 RESID 118 (Y): H 8.989 8.989 7.941 1.048 RESID 119 (T): N 124.319 124.319 118.144 6.175 RESID 119 (T): C 171.231 171.231 174.812 -3.581 RESID 119 (T): CA 62.951 62.951 60.647 2.304 RESID 119 (T): CB 72.427 72.427 69.604 2.823 RESID 119 (T): H 8.806 8.806 8.270 0.536 RESID 120 (T): N 119.978 119.978 126.437 -6.459 RESID 120 (T): C 171.174 171.174 173.275 -2.101 RESID 120 (T): CA 59.197 59.197 62.342 -3.144 RESID 120 (T): CB 72.088 72.088 68.418 3.669 RESID 120 (T): H 7.559 7.559 8.632 -1.073 RESID 121 (F): C 175.289 175.289 174.694 0.595 RESID 121 (F): CB 44.369 44.369 42.151 2.218 RESID 122 (F): N 117.578 117.578 120.070 -2.492 RESID 122 (F): C 172.555 172.555 175.771 -3.216 RESID 122 (F): CA 56.884 56.884 57.148 -0.264 RESID 122 (F): CB 40.231 40.231 39.998 0.233 RESID 122 (F): H 8.541 8.541 8.870 -0.329 RESID 123 (D): N 116.448 116.448 120.966 -4.518 RESID 123 (D): C 175.240 175.240 175.915 -0.675 RESID 123 (D): CA 55.834 55.834 53.743 2.091 RESID 123 (D): CB 39.844 39.844 42.101 -2.257 RESID 123 (D): H 8.940 8.940 8.294 0.646 RESID 124 (E): C 177.545 177.545 176.372 1.173 RESID 124 (E): CA 59.890 59.890 57.781 2.109 RESID 124 (E): CB 29.458 29.458 30.091 -0.633 RESID 125 (D): N 126.424 126.424 120.169 6.255 RESID 125 (D): C 176.191 176.191 175.145 1.046 RESID 125 (D): CA 54.011 54.011 54.156 -0.144 RESID 125 (D): CB 43.549 43.549 41.479 2.070 RESID 125 (D): H 9.100 9.100 8.488 0.612 RESID 126 (L): N 127.990 127.990 121.007 6.983 RESID 126 (L): C 175.808 175.808 176.044 -0.236 RESID 126 (L): CA 56.268 56.268 53.892 2.376 RESID 126 (L): CB 44.856 44.856 44.735 0.121 RESID 126 (L): H 8.570 8.570 7.457 1.113 RESID 127 (A): N 124.126 124.126 125.775 -1.649 RESID 127 (A): C 179.833 179.833 177.212 2.621 RESID 127 (A): CA 52.721 52.721 52.253 0.468 RESID 127 (A): CB 20.059 20.059 19.385 0.674 RESID 127 (A): H 7.885 7.885 8.552 -0.667 RESID 129 (N): C 176.927 176.927 175.836 1.091 RESID 129 (N): CB 37.473 37.473 38.830 -1.357 RESID 130 (R): N 117.748 117.748 125.239 -7.491 RESID 130 (R): C 179.430 179.430 178.229 1.201 RESID 130 (R): CA 56.843 56.843 59.627 -2.784 RESID 130 (R): CB 30.326 30.326 30.263 0.063 RESID 130 (R): H 7.435 7.435 8.734 -1.299 RESID 131 (K): N 122.261 122.261 120.130 2.131 RESID 131 (K): C 180.937 180.937 178.919 2.018 RESID 131 (K): CA 60.461 60.461 59.020 1.441 RESID 131 (K): CB 32.911 32.911 31.705 1.206 RESID 131 (K): H 7.945 7.945 8.482 -0.537 RESID 132 (A): N 122.083 122.083 120.797 1.286 RESID 132 (A): C 178.748 178.748 179.062 -0.314 RESID 132 (A): CA 55.369 55.369 54.285 1.084 RESID 132 (A): CB 19.129 19.129 17.985 1.144 RESID 132 (A): H 7.770 7.770 8.081 -0.311 RESID 133 (Q): N 116.102 116.102 117.758 -1.656 RESID 133 (Q): C 175.525 175.525 177.050 -1.525 RESID 133 (Q): CA 57.098 57.098 57.094 0.004 RESID 133 (Q): CB 30.355 30.355 29.326 1.029 RESID 133 (Q): H 7.302 7.302 7.536 -0.234 RESID 134 (G): N 104.444 104.444 106.633 -2.189 RESID 134 (G): C 174.460 174.460 174.085 0.375 RESID 134 (G): CA 45.882 45.882 44.623 1.259 RESID 134 (G): H 7.596 7.596 7.715 -0.119 RESID 135 (F): N 119.775 119.775 120.272 -0.497 RESID 135 (F): C 174.922 174.922 175.503 -0.581 RESID 135 (F): CA 58.894 58.894 58.825 0.069 RESID 135 (F): CB 40.291 40.291 39.414 0.877 RESID 135 (F): H 7.737 7.737 8.432 -0.695 RESID 136 (S): N 115.673 115.673 120.647 -4.974 RESID 136 (S): C 174.415 174.415 173.707 0.708 RESID 136 (S): CA 59.679 59.679 58.410 1.268 RESID 136 (S): CB 66.246 66.246 64.539 1.707 RESID 136 (S): H 8.862 8.862 8.829 0.033 RESID 137 (S): N 114.341 114.341 117.316 -2.975 RESID 137 (S): C 172.164 172.164 174.037 -1.873 RESID 137 (S): CA 58.955 58.955 57.334 1.621 RESID 137 (S): CB 65.592 65.592 64.411 1.181 RESID 137 (S): H 7.912 7.912 7.680 0.232 RESID 138 (M): N 120.555 120.555 119.058 1.497 RESID 138 (M): C 173.189 173.189 174.608 -1.419 RESID 138 (M): CA 55.879 55.879 56.280 -0.401 RESID 138 (M): CB 36.962 36.962 33.305 3.657 RESID 138 (M): H 8.461 8.461 8.294 0.167 RESID 141 (Q): C 176.182 176.182 174.852 1.330 RESID 141 (Q): CB 31.435 31.435 30.540 0.895 RESID 142 (D): N 124.414 124.414 123.121 1.293 RESID 142 (D): C 175.702 175.702 175.143 0.559 RESID 142 (D): CA 56.307 56.307 54.831 1.476 RESID 142 (D): CB 41.738 41.738 41.548 0.190 RESID 142 (D): H 8.728 8.728 8.998 -0.270 RESID 143 (S): N 114.920 114.920 111.280 3.640 RESID 143 (S): C 172.289 172.289 172.699 -0.410 RESID 143 (S): CA 57.652 57.652 57.992 -0.340 RESID 143 (S): CB 66.215 66.215 65.156 1.059 RESID 143 (S): H 8.703 8.703 7.785 0.918 RESID 144 (W): N 126.444 126.444 125.546 0.898 RESID 144 (W): C 177.307 177.307 174.358 2.949 RESID 144 (W): CA 56.875 56.875 57.435 -0.560 RESID 144 (W): CB 33.364 33.364 32.988 0.376 RESID 144 (W): H 8.101 8.101 8.665 -0.564 RESID 145 (G): N 108.757 108.757 109.843 -1.086 RESID 145 (G): C 171.985 171.985 172.329 -0.344 RESID 145 (G): CA 46.548 46.548 43.839 2.709 RESID 145 (G): H 8.889 8.889 8.279 0.610 RESID 146 (L): N 121.579 121.579 120.912 0.667 RESID 146 (L): C 174.909 174.909 175.922 -1.013 RESID 146 (L): CA 56.175 56.175 54.906 1.269 RESID 146 (L): CB 45.163 45.163 43.051 2.112 RESID 146 (L): H 9.035 9.035 8.729 0.306 RESID 147 (A): N 121.342 121.342 124.322 -2.980 RESID 147 (A): C 175.588 175.588 175.955 -0.367 RESID 147 (A): CA 50.934 50.934 50.527 0.407 RESID 147 (A): CB 25.105 25.105 22.866 2.240 RESID 147 (A): H 8.123 8.123 9.184 -1.061 RESID 148 (G): N 106.598 106.598 109.762 -3.164 RESID 148 (G): C 171.829 171.829 171.897 -0.068 RESID 148 (G): CA 44.748 44.748 44.366 0.382 RESID 148 (G): H 9.216 9.216 8.263 0.953 RESID 149 (E): N 122.775 122.775 120.392 2.383 RESID 149 (E): C 174.078 174.078 174.470 -0.392 RESID 149 (E): CA 55.802 55.802 53.465 2.337 RESID 149 (E): CB 38.415 38.415 33.010 5.405 RESID 149 (E): H 8.493 8.493 8.133 0.360 RESID 150 (L): N 126.310 126.310 121.011 5.299 RESID 150 (L): C 174.309 174.309 175.795 -1.486 RESID 150 (L): CA 54.942 54.942 54.566 0.376 RESID 150 (L): CB 48.491 48.491 45.024 3.467 RESID 150 (L): H 8.580 8.580 8.037 0.543 RESID 151 (G): N 109.909 109.909 111.492 -1.583 RESID 151 (G): C 170.538 170.538 171.578 -1.040 RESID 151 (G): CA 46.620 46.620 45.913 0.707 RESID 151 (G): H 8.115 8.115 8.060 0.055 RESID 152 (F): N 111.012 111.012 114.765 -3.753 RESID 152 (F): C 171.455 171.455 173.214 -1.759 RESID 152 (F): CA 58.712 58.712 56.637 2.075 RESID 152 (F): CB 42.495 42.495 41.691 0.804 RESID 152 (F): H 8.365 8.365 8.604 -0.239 RESID 153 (D): N 119.057 119.057 123.488 -4.431 RESID 153 (D): C 176.522 176.522 175.319 1.203 RESID 153 (D): CA 53.466 53.466 53.952 -0.485 RESID 153 (D): CB 45.097 45.097 42.148 2.949 RESID 153 (D): H 8.014 8.014 9.139 -1.125 RESID 154 (Y): N 123.640 123.640 127.476 -3.836 RESID 154 (Y): C 175.593 175.593 174.356 1.237 RESID 154 (Y): CA 57.888 57.888 57.052 0.836 RESID 154 (Y): CB 42.822 42.822 39.067 3.755 RESID 154 (Y): H 9.744 9.744 8.693 1.052 RESID 155 (M): N 126.409 126.409 121.333 5.076 RESID 155 (M): C 174.938 174.938 175.429 -0.491 RESID 155 (M): CA 55.410 55.410 55.513 -0.103 RESID 155 (M): CB 29.170 29.170 33.297 -4.127 RESID 155 (M): H 8.659 8.659 8.163 0.496 RESID 156 (L): N 125.396 125.396 124.023 1.373 RESID 156 (L): C 177.567 177.567 177.945 -0.378 RESID 156 (L): CA 56.573 56.573 55.550 1.023 RESID 156 (L): CB 43.912 43.912 42.330 1.582 RESID 156 (L): H 9.232 9.232 8.797 0.435 RESID 157 (N): N 114.903 114.903 114.523 0.380 RESID 157 (N): C 173.568 173.568 175.776 -2.208 RESID 157 (N): CA 53.192 53.192 54.927 -1.735 RESID 157 (N): CB 37.911 37.911 36.878 1.033 RESID 157 (N): H 8.099 8.099 8.148 -0.049 RESID 158 (E): N 114.724 114.724 118.397 -3.673 RESID 158 (E): C 176.032 176.032 176.878 -0.846 RESID 158 (E): CA 60.678 60.678 57.766 2.912 RESID 158 (E): CB 30.515 30.515 30.361 0.154 RESID 158 (E): H 8.625 8.625 8.713 -0.088 RESID 159 (H): N 111.022 111.022 114.818 -3.796 RESID 159 (H): C 173.158 173.158 173.889 -0.731 RESID 159 (H): CA 57.436 57.436 56.156 1.280 RESID 159 (H): CB 33.392 33.392 31.255 2.137 RESID 159 (H): H 8.201 8.201 8.011 0.190 RESID 160 (A): N 122.967 122.967 121.099 1.868 RESID 160 (A): C 176.212 176.212 174.679 1.533 RESID 160 (A): CA 52.322 52.322 51.616 0.706 RESID 160 (A): CB 22.426 22.426 21.562 0.864 RESID 160 (A): H 8.389 8.389 7.571 0.818 RESID 161 (L): N 116.648 116.648 117.729 -1.081 RESID 161 (L): C 174.922 174.922 175.039 -0.117 RESID 161 (L): CA 54.885 54.885 53.605 1.280 RESID 161 (L): CB 46.495 46.495 45.789 0.706 RESID 161 (L): H 8.616 8.616 8.439 0.177 RESID 162 (F): N 121.938 121.938 122.750 -0.812 RESID 162 (F): C 171.989 171.989 174.542 -2.553 RESID 162 (F): CA 57.018 57.018 57.111 -0.093 RESID 162 (F): CB 44.089 44.089 42.269 1.820 RESID 162 (F): H 9.221 9.221 8.815 0.406 RESID 163 (N): N 127.932 127.932 124.553 3.379 RESID 163 (N): C 171.357 171.357 174.358 -3.001 RESID 163 (N): CA 52.949 52.949 52.648 0.301 RESID 163 (N): CB 47.040 47.040 40.601 6.439 RESID 163 (N): H 7.735 7.735 9.012 -1.277 RESID 164 (M): N 120.121 120.121 123.423 -3.302 RESID 164 (M): C 172.837 172.837 174.018 -1.181 RESID 164 (M): CA 55.914 55.914 54.570 1.344 RESID 164 (M): CB 38.643 38.643 36.635 2.008 RESID 164 (M): H 7.092 7.092 8.084 -0.992 RESID 165 (A): N 120.745 120.745 125.398 -4.653 RESID 165 (A): C 174.047 174.047 174.668 -0.621 RESID 165 (A): CA 52.414 52.414 51.757 0.657 RESID 165 (A): CB 23.143 23.143 22.633 0.510 RESID 165 (A): H 8.370 8.370 8.426 -0.056 RESID 166 (V): N 118.385 118.385 119.747 -1.362 RESID 166 (V): C 172.556 172.556 175.162 -2.606 RESID 166 (V): CA 60.628 60.628 62.643 -2.015 RESID 166 (V): CB 36.127 36.127 32.682 3.445 RESID 166 (V): H 8.723 8.723 8.187 0.536 RESID 167 (W): N 123.258 123.258 128.835 -5.577 RESID 167 (W): C 174.016 174.016 175.848 -1.832 RESID 167 (W): CA 57.604 57.604 56.773 0.831 RESID 167 (W): CB 33.659 33.659 30.436 3.224 RESID 167 (W): H 9.312 9.312 8.728 0.584 RESID 168 (Y): N 121.455 121.455 127.094 -5.639 RESID 168 (Y): C 175.110 175.110 173.571 1.539 RESID 168 (Y): CA 57.186 57.186 57.739 -0.553 RESID 168 (Y): CB 42.440 42.440 40.931 1.509 RESID 168 (Y): H 8.398 8.398 8.357 0.041 RESID 169 (M): N 124.800 124.800 126.109 -1.309 RESID 169 (M): C 172.688 172.688 174.076 -1.388 RESID 169 (M): CA 55.640 55.640 54.493 1.147 RESID 169 (M): CB 34.143 34.143 35.288 -1.145 RESID 169 (M): H 8.131 8.131 8.160 -0.029 RESID 170 (D): N 122.780 122.780 126.548 -3.768 RESID 170 (D): C 174.864 174.864 175.260 -0.396 RESID 170 (D): CA 54.883 54.883 53.705 1.178 RESID 170 (D): CB 41.678 41.678 43.299 -1.621 RESID 170 (D): H 8.191 8.191 8.371 -0.180 RESID 171 (I): N 127.252 127.252 122.147 5.105 RESID 171 (I): C 174.476 174.476 174.684 -0.208 RESID 171 (I): CA 60.943 60.943 61.454 -0.511 RESID 171 (I): CB 40.521 40.521 37.556 2.965 RESID 171 (I): H 7.805 7.805 8.345 -0.540 RESID 172 (D): N 129.369 129.369 125.486 3.883 RESID 172 (D): C 174.520 174.520 175.160 -0.640 RESID 172 (D): CA 53.801 53.801 52.762 1.039 RESID 172 (D): CB 43.089 43.089 43.891 -0.802 RESID 172 (D): H 8.541 8.541 8.138 0.403 RESID 173 (T): N 118.920 118.920 116.011 2.909 RESID 173 (T): C 172.170 172.170 174.823 -2.653 RESID 173 (T): CA 60.936 60.936 61.584 -0.648 RESID 173 (T): CB 70.002 70.002 70.300 -0.298 RESID 173 (T): H 8.814 8.814 8.228 0.586 RESID 176 (S): C 174.672 174.672 174.382 0.290 RESID 176 (S): CA 58.834 58.834 59.419 -0.585 RESID 176 (S): CB 64.984 64.984 63.278 1.706 RESID 177 (I): N 121.645 121.645 120.765 0.880 RESID 177 (I): C 174.945 174.945 175.146 -0.201 RESID 177 (I): CA 62.346 62.346 59.466 2.880 RESID 177 (I): CB 40.139 40.139 39.183 0.956 RESID 177 (I): H 7.993 7.993 7.706 0.287 RESID 178 (N): N 127.223 127.223 124.385 2.838 RESID 178 (N): C 179.120 179.120 175.792 3.328 RESID 178 (N): CA 55.663 55.663 54.513 1.150 RESID 178 (N): CB 41.919 41.919 39.050 2.869 RESID 178 (N): H 7.882 7.882 8.626 -0.744 RESID 182 (A): N 124.095 124.095 123.877 0.218 RESID 182 (A): C 177.680 177.680 175.763 1.917 RESID 182 (A): CA 54.216 54.216 51.778 2.438 RESID 182 (A): CB 19.769 19.769 19.962 -0.193 RESID 182 (A): H 8.100 8.100 7.742 0.358 RESID 183 (L): N 118.394 118.394 122.021 -3.627 RESID 183 (L): C 177.352 177.352 176.136 1.216 RESID 183 (L): CA 55.827 55.827 55.784 0.043 RESID 183 (L): CB 43.184 43.184 43.323 -0.139 RESID 183 (L): H 7.854 7.854 8.428 -0.574 RESID 184 (G): N 107.897 107.897 113.563 -5.666 RESID 184 (G): C 174.288 174.288 173.676 0.612 RESID 184 (G): CA 46.676 46.676 45.374 1.302 RESID 184 (G): H 7.883 7.883 8.564 -0.681 RESID 185 (V): N 118.254 118.254 120.075 -1.821 RESID 185 (V): C 175.475 175.475 174.491 0.984 RESID 185 (V): CA 63.048 63.048 61.341 1.707 RESID 185 (V): CB 33.471 33.471 30.508 2.963 RESID 185 (V): H 7.676 7.676 8.058 -0.382 RESID 186 (N): N 121.756 121.756 124.743 -2.987 RESID 186 (N): C 174.724 174.724 174.370 0.354 RESID 186 (N): CA 54.593 54.593 53.595 0.998 RESID 186 (N): CB 39.898 39.898 41.301 -1.403 RESID 186 (N): H 8.331 8.331 8.305 0.026 RESID 187 (K): N 120.959 120.959 119.188 1.771 RESID 187 (K): C 174.652 174.652 175.340 -0.688 RESID 187 (K): CA 57.198 57.198 56.688 0.510 RESID 187 (K): CB 34.043 34.043 33.876 0.167 RESID 187 (K): H 8.031 8.031 8.229 -0.198 RESID 189 (K): C 176.088 176.088 176.055 0.033 RESID 189 (K): CA 57.442 57.442 57.798 -0.356 RESID 190 (V): N 121.122 121.122 115.990 5.132 RESID 190 (V): C 175.545 175.545 176.015 -0.470 RESID 190 (V): CA 63.121 63.121 62.648 0.473 RESID 190 (V): CB 33.948 33.948 33.921 0.027 RESID 190 (V): H 8.067 8.067 7.926 0.141 RESID 191 (D): N 124.022 124.022 118.312 5.710 RESID 191 (D): C 175.710 175.710 175.807 -0.097 RESID 191 (D): CA 55.269 55.269 55.123 0.146 RESID 191 (D): CB 41.978 41.978 42.193 -0.214 RESID 191 (D): H 8.282 8.282 8.203 0.079 RESID 192 (V): N 118.928 118.928 119.590 -0.662 RESID 192 (V): C 175.433 175.433 174.490 0.943 RESID 192 (V): CA 62.820 62.820 61.740 1.079 RESID 192 (V): CB 34.105 34.105 33.019 1.087 RESID 192 (V): H 7.877 7.877 7.790 0.087 RESID 193 (D): N 124.364 124.364 126.942 -2.578 RESID 193 (D): C 176.118 176.118 175.312 0.806 RESID 193 (D): CA 55.211 55.211 54.109 1.102 RESID 193 (D): CB 42.033 42.033 39.801 2.232 RESID 193 (D): H 8.335 8.335 8.537 -0.202 RESID 198 (V): N 126.400 126.400 119.130 7.270 RESID 198 (V): C 174.600 174.600 174.632 -0.032 RESID 198 (V): CA 60.440 60.440 62.258 -1.818 RESID 198 (V): CB 35.100 35.100 32.325 2.775 RESID 198 (V): H 8.474 8.474 8.026 0.448 RESID 199 (Y): N 123.900 123.900 123.385 0.515 RESID 199 (Y): C 173.600 173.600 174.874 -1.274 RESID 199 (Y): CA 55.510 55.510 56.767 -1.257 RESID 199 (Y): CB 40.630 40.630 41.047 -0.417 RESID 199 (Y): H 8.748 8.748 8.157 0.591 RESID 200 (M): N 123.700 123.700 123.468 0.232 RESID 200 (M): CA 49.420 49.420 53.689 -4.269 RESID 200 (M): H 9.057 9.057 8.942 0.115 RESID 201 (I): C 174.016 174.016 174.598 -0.582 RESID 201 (I): CA 60.474 60.474 59.963 0.511 RESID 201 (I): CB 42.435 42.435 40.216 2.219 RESID 202 (G): N 113.215 113.215 112.894 0.321 RESID 202 (G): C 170.124 170.124 172.000 -1.876 RESID 202 (G): CA 47.560 47.560 43.526 4.034 RESID 202 (G): H 8.646 8.646 8.515 0.131 RESID 203 (F): N 116.782 116.782 117.326 -0.544 RESID 203 (F): C 174.063 174.063 174.182 -0.119 RESID 203 (F): CA 56.451 56.451 54.437 2.014 RESID 203 (F): CB 45.699 45.699 41.385 4.314 RESID 203 (F): H 8.482 8.482 8.274 0.208 RESID 204 (G): N 105.936 105.936 109.327 -3.391 RESID 204 (G): C 171.097 171.097 171.428 -0.331 RESID 204 (G): CA 47.474 47.474 44.782 2.692 RESID 204 (G): H 9.003 9.003 8.067 0.936 RESID 205 (Y): N 121.196 121.196 119.889 1.307 RESID 205 (Y): C 172.994 172.994 173.165 -0.171 RESID 205 (Y): CA 57.686 57.686 56.830 0.856 RESID 205 (Y): CB 45.190 45.190 42.667 2.523 RESID 205 (Y): H 9.413 9.413 9.394 0.019 RESID 206 (K): N 126.788 126.788 126.077 0.711 RESID 206 (K): C 174.161 174.161 174.489 -0.328 RESID 206 (K): CA 55.430 55.430 55.824 -0.394 RESID 206 (K): CB 35.425 35.425 33.153 2.272 RESID 206 (K): H 8.364 8.364 8.078 0.286 RESID 207 (F): N 126.168 126.168 122.035 4.133 RESID 207 (F): C 175.094 175.094 174.631 0.463 RESID 207 (F): CA 58.690 58.690 57.245 1.445 RESID 207 (F): CB 41.663 41.663 42.681 -1.018 RESID 207 (F): H 9.308 9.308 8.040 1.268 RESID 208 (L): N 123.199 123.199 124.779 -1.580 RESID 208 (L): C 176.580 176.580 176.476 0.104 RESID 208 (L): CA 55.471 55.471 54.661 0.810 RESID 208 (L): CB 44.713 44.713 42.738 1.975 RESID 208 (L): H 8.376 8.376 8.716 -0.340 RESID 209 (E): N 121.960 121.960 122.804 -0.844 RESID 209 (E): C 176.226 176.226 175.492 0.734 RESID 209 (E): CA 57.732 57.732 57.022 0.710 RESID 209 (E): CB 31.453 31.453 29.617 1.836 RESID 209 (E): H 8.500 8.500 8.966 -0.466 N HA C CA CB H RESID 3 (K): 1.350 ----- -1.069 0.775 -0.073 0.039 RESID 4 (A): -1.223 ----- -0.422 0.017 -0.241 0.530 RESID 5 (G): 1.146 ----- -1.008 -0.050 ----- 1.088 RESID 6 (D): -0.421 ----- -0.372 -0.200 -0.095 0.043 RESID 7 (F): -5.538 ----- -0.165 -0.983 2.902 -0.603 RESID 8 (I): 0.884 ----- -0.406 1.749 2.286 1.294 RESID 9 (I): 1.194 ----- -0.971 0.856 4.955 -0.353 RESID 10 (R): -2.433 ----- 0.803 0.106 -1.815 0.290 RESID 11 (G): -2.336 ----- 0.274 1.045 ----- 1.184 RESID 12 (G): 2.621 ----- -0.534 1.397 ----- 0.829 RESID 13 (F): 4.030 ----- 0.447 0.874 1.612 0.823 RESID 18 (P): ----- ----- -0.261 1.587 1.114 ----- RESID 19 (D): 0.159 ----- -2.164 -1.946 1.565 -0.343 RESID 20 (D): 4.122 ----- -0.726 -0.803 0.882 -0.059 RESID 21 (S): 3.984 ----- 0.773 0.291 1.142 0.861 RESID 22 (S): 3.482 ----- 1.895 0.430 2.182 0.483 RESID 23 (S): -1.313 ----- 0.670 2.868 -0.555 0.042 RESID 24 (D): 1.142 ----- -0.723 0.588 0.672 -0.438 RESID 25 (I): 2.135 ----- 1.552 1.068 2.871 0.037 RESID 26 (K): 4.614 ----- 0.274 0.585 0.713 0.210 RESID 27 (L): 4.708 ----- 1.034 1.137 0.910 -0.318 RESID 28 (D): 0.680 ----- 0.739 0.932 0.862 0.108 RESID 29 (G): 2.707 ----- 1.493 2.007 ----- -0.104 RESID 30 (A): 1.162 ----- 1.260 1.623 0.212 -0.142 RESID 31 (K): 2.537 ----- 1.520 0.730 2.181 -0.301 RESID 32 (Q): 2.500 ----- 0.269 1.314 1.191 0.192 RESID 33 (R): 3.016 ----- 0.547 0.329 -0.111 -0.118 RESID 36 (K): ----- ----- 0.787 0.981 1.274 ----- RESID 37 (A): -1.065 ----- 1.487 1.935 0.163 -0.088 RESID 38 (T): -0.476 ----- 0.542 -0.245 2.784 -0.178 RESID 39 (V): -4.194 ----- 0.953 0.870 1.322 -0.054 RESID 40 (D): 2.475 ----- 0.283 0.331 0.676 0.204 RESID 41 (S): -1.058 ----- 1.135 1.357 1.681 -0.331 RESID 42 (D): 1.675 ----- 0.141 1.675 0.154 0.608 RESID 43 (T): ----- ----- 1.321 0.452 1.441 ----- RESID 44 (Q): 2.501 ----- 2.113 0.589 4.203 0.144 RESID 45 (L): 4.935 ----- 0.400 2.434 -1.192 -0.203 RESID 46 (G): 2.708 ----- -0.219 0.337 ----- 0.459 RESID 47 (L): 2.535 ----- 0.311 0.814 2.076 0.565 RESID 48 (T): -4.681 ----- -0.894 -2.192 1.400 0.009 RESID 49 (F): -6.023 ----- -0.544 -1.396 2.265 -0.285 RESID 50 (T): 7.748 ----- 0.290 2.574 2.930 1.554 RESID 51 (Y): 2.662 ----- -0.412 0.325 2.798 0.948 RESID 52 (M): 4.437 ----- -0.137 -2.556 -4.111 -0.045 RESID 53 (F): -2.869 ----- -1.877 0.875 -0.530 -1.358 RESID 54 (A): -1.652 ----- -2.037 -1.847 5.734 -0.078 RESID 55 (D): -0.223 ----- -1.030 3.609 1.221 0.167 RESID 56 (K): -8.960 ----- 0.260 -0.987 0.155 -0.749 RESID 57 (W): -2.059 ----- -0.875 -1.067 1.488 -1.097 RESID 58 (G): 2.825 ----- 1.055 1.128 ----- 0.624 RESID 59 (V): 0.278 ----- -1.082 -0.425 -0.400 0.797 RESID 60 (E): 4.021 ----- -0.025 -1.104 2.279 0.432 RESID 61 (L): 4.444 ----- 0.297 -0.529 2.554 0.270 RESID 62 (V): 1.850 ----- 0.370 2.299 1.015 1.046 RESID 63 (A): 1.369 ----- -1.184 -0.541 0.842 0.297 RESID 64 (A): -3.593 ----- -0.422 -0.172 3.901 -0.523 RESID 65 (T): -3.780 ----- 4.013 3.490 -2.238 0.258 RESID 67 (F): 3.770 ----- ----- -2.168 ----- -0.117 RESID 74 (K): ----- ----- 0.273 -0.664 1.529 ----- RESID 75 (G): 2.695 ----- 0.958 1.639 ----- 0.250 RESID 76 (L): -1.814 ----- 0.761 1.404 4.800 -0.539 RESID 79 (G): ----- ----- 1.457 1.934 ----- ----- RESID 80 (L): 9.756 ----- -0.309 -0.128 0.657 1.563 RESID 81 (D): 6.417 ----- 2.596 1.927 0.380 -0.140 RESID 91 (P): ----- ----- 0.007 -0.585 1.164 ----- RESID 92 (A): 1.883 ----- 0.318 2.600 0.330 1.105 RESID 93 (T): 2.049 ----- -1.025 0.314 1.411 0.286 RESID 94 (L): 4.478 ----- -0.229 0.351 2.217 0.434 RESID 95 (L): 3.469 ----- 0.700 0.606 -0.532 0.288 RESID 96 (L): 0.110 ----- 0.140 1.013 0.767 -0.299 RESID 97 (Q): -1.374 ----- -0.492 0.594 6.366 0.700 RESID 98 (Y): -3.724 ----- -0.890 -1.699 2.065 -0.193 RESID 99 (Y): -1.020 ----- 1.184 -0.266 1.322 0.457 RESID 100 (P): ----- ----- 0.923 0.480 0.810 ----- RESID 101 (M): -1.549 ----- 1.289 -1.522 -3.088 1.493 RESID 102 (G): 10.440 ----- 1.194 1.357 ----- 0.677 RESID 103 (G): 0.382 ----- -0.783 2.083 ----- 0.702 RESID 104 (T): -4.208 ----- -0.584 0.440 2.489 -0.432 RESID 105 (N): ----- ----- 0.044 0.421 0.985 ----- RESID 106 (S): -2.746 ----- 1.165 1.358 1.240 0.008 RESID 107 (A): 8.605 ----- -0.066 2.296 0.307 0.713 RESID 108 (F): -0.696 ----- -0.979 0.171 1.801 -0.190 RESID 109 (Q): 5.720 ----- -1.978 0.142 -0.575 0.438 RESID 110 (P): ----- ----- -0.508 0.067 1.134 ----- RESID 111 (Y): -0.408 ----- 0.275 0.261 -0.267 0.243 RESID 112 (G): -3.506 ----- -1.079 1.223 ----- -0.407 RESID 113 (G): 1.809 ----- -0.763 2.801 ----- 0.413 RESID 114 (L): -0.487 ----- 1.036 -0.346 3.267 0.706 RESID 115 (G): -0.045 ----- -0.701 2.105 ----- -0.219 RESID 116 (V): 3.690 ----- -1.121 1.535 2.695 0.868 RESID 117 (N): 3.514 ----- -2.381 0.225 2.356 0.651 RESID 118 (Y): 3.064 ----- 0.721 1.654 2.971 1.048 RESID 119 (T): 6.175 ----- -3.581 2.304 2.823 0.536 RESID 120 (T): -6.459 ----- -2.101 -3.144 3.669 -1.073 RESID 121 (F): ----- ----- 0.595 ----- 2.218 ----- RESID 122 (F): -2.492 ----- -3.216 -0.264 0.233 -0.329 RESID 123 (D): -4.518 ----- -0.675 2.091 -2.257 0.646 RESID 124 (E): ----- ----- 1.173 2.109 -0.633 ----- RESID 125 (D): 6.255 ----- 1.046 -0.144 2.070 0.612 RESID 126 (L): 6.983 ----- -0.236 2.376 0.121 1.113 RESID 127 (A): -1.649 ----- 2.621 0.468 0.674 -0.667 RESID 129 (N): ----- ----- 1.091 ----- -1.357 ----- RESID 130 (R): -7.491 ----- 1.201 -2.784 0.063 -1.299 RESID 131 (K): 2.131 ----- 2.018 1.441 1.206 -0.537 RESID 132 (A): 1.286 ----- -0.314 1.084 1.144 -0.311 RESID 133 (Q): -1.656 ----- -1.525 0.004 1.029 -0.234 RESID 134 (G): -2.189 ----- 0.375 1.259 ----- -0.119 RESID 135 (F): -0.497 ----- -0.581 0.069 0.877 -0.695 RESID 136 (S): -4.974 ----- 0.708 1.268 1.707 0.033 RESID 137 (S): -2.975 ----- -1.873 1.621 1.181 0.232 RESID 138 (M): 1.497 ----- -1.419 -0.401 3.657 0.167 RESID 141 (Q): ----- ----- 1.330 ----- 0.895 ----- RESID 142 (D): 1.293 ----- 0.559 1.476 0.190 -0.270 RESID 143 (S): 3.640 ----- -0.410 -0.340 1.059 0.918 RESID 144 (W): 0.898 ----- 2.949 -0.560 0.376 -0.564 RESID 145 (G): -1.086 ----- -0.344 2.709 ----- 0.610 RESID 146 (L): 0.667 ----- -1.013 1.269 2.112 0.306 RESID 147 (A): -2.980 ----- -0.367 0.407 2.240 -1.061 RESID 148 (G): -3.164 ----- -0.068 0.382 ----- 0.953 RESID 149 (E): 2.383 ----- -0.392 2.337 5.405 0.360 RESID 150 (L): 5.299 ----- -1.486 0.376 3.467 0.543 RESID 151 (G): -1.583 ----- -1.040 0.707 ----- 0.055 RESID 152 (F): -3.753 ----- -1.759 2.075 0.804 -0.239 RESID 153 (D): -4.431 ----- 1.203 -0.485 2.949 -1.125 RESID 154 (Y): -3.836 ----- 1.237 0.836 3.755 1.052 RESID 155 (M): 5.076 ----- -0.491 -0.103 -4.127 0.496 RESID 156 (L): 1.373 ----- -0.378 1.023 1.582 0.435 RESID 157 (N): 0.380 ----- -2.208 -1.735 1.033 -0.049 RESID 158 (E): -3.673 ----- -0.846 2.912 0.154 -0.088 RESID 159 (H): -3.796 ----- -0.731 1.280 2.137 0.190 RESID 160 (A): 1.868 ----- 1.533 0.706 0.864 0.818 RESID 161 (L): -1.081 ----- -0.117 1.280 0.706 0.177 RESID 162 (F): -0.812 ----- -2.553 -0.093 1.820 0.406 RESID 163 (N): 3.379 ----- -3.001 0.301 6.439 -1.277 RESID 164 (M): -3.302 ----- -1.181 1.344 2.008 -0.992 RESID 165 (A): -4.653 ----- -0.621 0.657 0.510 -0.056 RESID 166 (V): -1.362 ----- -2.606 -2.015 3.445 0.536 RESID 167 (W): -5.577 ----- -1.832 0.831 3.224 0.584 RESID 168 (Y): -5.639 ----- 1.539 -0.553 1.509 0.041 RESID 169 (M): -1.309 ----- -1.388 1.147 -1.145 -0.029 RESID 170 (D): -3.768 ----- -0.396 1.178 -1.621 -0.180 RESID 171 (I): 5.105 ----- -0.208 -0.511 2.965 -0.540 RESID 172 (D): 3.883 ----- -0.640 1.039 -0.802 0.403 RESID 173 (T): 2.909 ----- -2.653 -0.648 -0.298 0.586 RESID 176 (S): ----- ----- 0.290 -0.585 1.706 ----- RESID 177 (I): 0.880 ----- -0.201 2.880 0.956 0.287 RESID 178 (N): 2.838 ----- 3.328 1.150 2.869 -0.744 RESID 182 (A): 0.218 ----- 1.917 2.438 -0.193 0.358 RESID 183 (L): -3.627 ----- 1.216 0.043 -0.139 -0.574 RESID 184 (G): -5.666 ----- 0.612 1.302 ----- -0.681 RESID 185 (V): -1.821 ----- 0.984 1.707 2.963 -0.382 RESID 186 (N): -2.987 ----- 0.354 0.998 -1.403 0.026 RESID 187 (K): 1.771 ----- -0.688 0.510 0.167 -0.198 RESID 189 (K): ----- ----- 0.033 -0.356 ----- ----- RESID 190 (V): 5.132 ----- -0.470 0.473 0.027 0.141 RESID 191 (D): 5.710 ----- -0.097 0.146 -0.214 0.079 RESID 192 (V): -0.662 ----- 0.943 1.079 1.087 0.087 RESID 193 (D): -2.578 ----- 0.806 1.102 2.232 -0.202 RESID 198 (V): 7.270 ----- -0.032 -1.818 2.775 0.448 RESID 199 (Y): 0.515 ----- -1.274 -1.257 -0.417 0.591 RESID 200 (M): 0.232 ----- ----- -4.269 ----- 0.115 RESID 201 (I): ----- ----- -0.582 0.511 2.219 ----- RESID 202 (G): 0.321 ----- -1.876 4.034 ----- 0.131 RESID 203 (F): -0.544 ----- -0.119 2.014 4.314 0.208 RESID 204 (G): -3.391 ----- -0.331 2.692 ----- 0.936 RESID 205 (Y): 1.307 ----- -0.171 0.856 2.523 0.019 RESID 206 (K): 0.711 ----- -0.328 -0.394 2.272 0.286 RESID 207 (F): 4.133 ----- 0.463 1.445 -1.018 1.268 RESID 208 (L): -1.580 ----- 0.104 0.810 1.975 -0.340 RESID 209 (E): -0.844 ----- 0.734 0.710 1.836 -0.466 DATA CS_STAT_INFO N RMS: 3.590 ppm Count: 154 Average Difference: -0.455 +/- 3.573 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.231 ppm Count: 169 Average Difference: 0.035 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 1.465 ppm Count: 168 Average Difference: -0.596 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 2.164 ppm Count: 148 Average Difference: -1.267 +/- 1.760 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 154 Average Difference: -0.141 +/- 0.587 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 175.036 0.357 RESID 2 (H): CA 53.804 53.804 54.118 -0.314 RESID 2 (H): CB 30.780 30.780 31.003 -0.223 RESID 3 (K): N 121.908 121.908 118.302 3.606 RESID 3 (K): C 173.475 173.475 174.527 -1.052 RESID 3 (K): CA 55.027 55.027 55.157 -0.130 RESID 3 (K): CB 35.200 35.200 34.305 0.895 RESID 3 (K): H 8.608 8.608 8.538 0.070 RESID 4 (A): N 120.771 120.771 122.595 -1.824 RESID 4 (A): C 178.118 178.118 178.499 -0.381 RESID 4 (A): CA 53.439 53.439 52.376 1.063 RESID 4 (A): CB 18.049 18.049 17.920 0.129 RESID 4 (A): H 8.581 8.581 8.243 0.338 RESID 5 (G): N 112.807 112.807 112.113 0.694 RESID 5 (G): C 173.788 173.788 173.601 0.187 RESID 5 (G): CA 44.820 44.820 44.361 0.459 RESID 5 (G): H 9.170 9.170 8.247 0.923 RESID 6 (D): N 121.504 121.504 121.537 -0.033 RESID 6 (D): C 174.307 174.307 174.674 -0.367 RESID 6 (D): CA 55.818 55.818 54.623 1.195 RESID 6 (D): CB 41.575 41.575 41.364 0.211 RESID 6 (D): H 7.619 7.619 7.396 0.223 RESID 7 (F): N 121.212 121.212 123.695 -2.483 RESID 7 (F): C 174.030 174.030 175.125 -1.095 RESID 7 (F): CA 56.601 56.601 57.292 -0.691 RESID 7 (F): CB 43.076 43.076 40.847 2.229 RESID 7 (F): H 8.285 8.285 8.326 -0.041 RESID 8 (I): N 128.185 128.185 125.085 3.100 RESID 8 (I): C 173.961 173.961 174.640 -0.679 RESID 8 (I): CA 61.723 61.723 60.029 1.694 RESID 8 (I): CB 43.669 43.669 40.790 2.879 RESID 8 (I): H 9.245 9.245 8.267 0.978 RESID 9 (I): N 125.624 125.624 125.023 0.601 RESID 9 (I): C 173.731 173.731 175.429 -1.698 RESID 9 (I): CA 60.290 60.290 60.985 -0.695 RESID 9 (I): CB 42.091 42.091 38.978 3.113 RESID 9 (I): H 8.628 8.628 8.958 -0.330 RESID 10 (R): N 125.025 125.025 127.570 -2.545 RESID 10 (R): C 175.074 175.074 174.404 0.670 RESID 10 (R): CA 54.494 54.494 54.824 -0.330 RESID 10 (R): CB 32.772 32.772 34.188 -1.416 RESID 10 (R): H 9.225 9.225 9.067 0.158 RESID 11 (G): N 106.141 106.141 108.006 -1.865 RESID 11 (G): C 171.959 171.959 172.088 -0.129 RESID 11 (G): CA 45.207 45.207 43.395 1.812 RESID 11 (G): H 8.885 8.885 8.111 0.774 RESID 12 (G): N 107.818 107.818 104.999 2.819 RESID 12 (G): C 171.465 171.465 171.994 -0.529 RESID 12 (G): CA 47.313 47.313 45.443 1.870 RESID 12 (G): H 8.433 8.433 7.258 1.175 RESID 13 (F): N 120.233 120.233 117.611 2.622 RESID 13 (F): C 174.056 174.056 174.269 -0.213 RESID 13 (F): CA 57.151 57.151 54.743 2.408 RESID 13 (F): CB 41.625 41.625 41.620 0.005 RESID 13 (F): H 8.606 8.606 7.702 0.904 RESID 18 (P): C 176.552 176.552 175.416 1.136 RESID 18 (P): CA 64.091 64.091 62.535 1.556 RESID 18 (P): CB 33.649 33.649 33.683 -0.034 RESID 19 (D): N 121.094 121.094 118.566 2.528 RESID 19 (D): C 176.047 176.047 175.770 0.277 RESID 19 (D): CA 55.274 55.274 53.942 1.332 RESID 19 (D): CB 42.043 42.043 42.094 -0.051 RESID 19 (D): H 8.372 8.372 8.347 0.025 RESID 20 (D): N 123.179 123.179 119.881 3.298 RESID 20 (D): C 176.790 176.790 177.456 -0.666 RESID 20 (D): CA 55.095 55.095 54.852 0.243 RESID 20 (D): CB 41.834 41.834 41.693 0.141 RESID 20 (D): H 8.357 8.357 7.958 0.399 RESID 21 (S): N 117.319 117.319 114.895 2.424 RESID 21 (S): C 175.218 175.218 175.700 -0.482 RESID 21 (S): CA 60.134 60.134 58.646 1.488 RESID 21 (S): CB 64.701 64.701 63.109 1.592 RESID 21 (S): H 8.398 8.398 8.307 0.091 RESID 22 (S): N 117.994 117.994 117.205 0.789 RESID 22 (S): C 174.877 174.877 175.367 -0.490 RESID 22 (S): CA 59.839 59.839 60.515 -0.676 RESID 22 (S): CB 64.669 64.669 63.522 1.147 RESID 22 (S): H 8.314 8.314 8.252 0.062 RESID 23 (S): N 117.809 117.809 115.307 2.502 RESID 23 (S): C 174.298 174.298 172.743 1.555 RESID 23 (S): CA 59.629 59.629 57.240 2.389 RESID 23 (S): CB 64.802 64.802 63.618 1.184 RESID 23 (S): H 8.143 8.143 8.163 -0.020 RESID 24 (D): N 122.829 122.829 123.215 -0.386 RESID 24 (D): C 176.250 176.250 175.471 0.779 RESID 24 (D): CA 55.493 55.493 54.356 1.137 RESID 24 (D): CB 41.841 41.841 39.981 1.860 RESID 24 (D): H 8.234 8.234 8.086 0.148 RESID 25 (I): N 120.717 120.717 123.042 -2.325 RESID 25 (I): C 176.204 176.204 177.749 -1.545 RESID 25 (I): CA 62.556 62.556 61.794 0.762 RESID 25 (I): CB 39.668 39.668 39.059 0.609 RESID 25 (I): H 7.884 7.884 8.092 -0.208 RESID 26 (K): N 124.527 124.527 121.221 3.306 RESID 26 (K): C 176.616 176.616 177.034 -0.418 RESID 26 (K): CA 57.192 57.192 57.981 -0.789 RESID 26 (K): CB 33.809 33.809 32.619 1.190 RESID 26 (K): H 8.164 8.164 8.190 -0.026 RESID 27 (L): N 123.292 123.292 121.471 1.821 RESID 27 (L): C 177.077 177.077 176.061 1.016 RESID 27 (L): CA 56.173 56.173 55.227 0.946 RESID 27 (L): CB 43.317 43.317 41.601 1.716 RESID 27 (L): H 8.100 8.100 7.951 0.149 RESID 28 (D): N 121.059 121.059 124.245 -3.186 RESID 28 (D): C 176.929 176.929 175.913 1.016 RESID 28 (D): CA 55.348 55.348 53.556 1.792 RESID 28 (D): CB 42.075 42.075 43.406 -1.331 RESID 28 (D): H 8.209 8.209 8.057 0.152 RESID 29 (G): N 110.032 110.032 111.492 -1.460 RESID 29 (G): C 174.364 174.364 173.729 0.635 RESID 29 (G): CA 46.878 46.878 45.145 1.733 RESID 29 (G): H 8.274 8.274 8.458 -0.184 RESID 30 (A): N 124.102 124.102 120.773 3.329 RESID 30 (A): C 178.005 178.005 177.487 0.518 RESID 30 (A): CA 53.824 53.824 52.145 1.679 RESID 30 (A): CB 20.127 20.127 19.692 0.435 RESID 30 (A): H 8.085 8.085 8.003 0.082 RESID 31 (K): N 119.810 119.810 122.015 -2.205 RESID 31 (K): C 176.650 176.650 175.647 1.003 RESID 31 (K): CA 57.472 57.472 56.228 1.244 RESID 31 (K): CB 33.948 33.948 31.130 2.818 RESID 31 (K): H 8.075 8.075 8.359 -0.284 RESID 32 (Q): N 121.045 121.045 122.160 -1.115 RESID 32 (Q): C 175.862 175.862 175.762 0.100 RESID 32 (Q): CA 56.939 56.939 55.713 1.226 RESID 32 (Q): CB 30.194 30.194 29.963 0.231 RESID 32 (Q): H 8.182 8.182 8.124 0.058 RESID 33 (R): N 122.683 122.683 122.669 0.014 RESID 33 (R): C 176.492 176.492 174.736 1.756 RESID 33 (R): CA 57.082 57.082 56.181 0.901 RESID 33 (R): CB 31.952 31.952 30.910 1.042 RESID 33 (R): H 8.288 8.288 8.799 -0.511 RESID 36 (K): C 176.028 176.028 175.498 0.530 RESID 36 (K): CA 57.223 57.223 55.989 1.234 RESID 36 (K): CB 34.262 34.262 32.174 2.088 RESID 37 (A): N 125.793 125.793 127.461 -1.668 RESID 37 (A): C 177.567 177.567 176.694 0.873 RESID 37 (A): CA 53.568 53.568 51.824 1.744 RESID 37 (A): CB 20.408 20.408 19.648 0.760 RESID 37 (A): H 8.329 8.329 8.205 0.124 RESID 38 (T): N 113.398 113.398 110.861 2.537 RESID 38 (T): C 174.556 174.556 174.394 0.162 RESID 38 (T): CA 62.551 62.551 62.545 0.006 RESID 38 (T): CB 71.054 71.054 68.299 2.755 RESID 38 (T): H 8.007 8.007 8.107 -0.100 RESID 39 (V): N 120.865 120.865 118.512 2.353 RESID 39 (V): C 175.523 175.523 176.048 -0.525 RESID 39 (V): CA 63.100 63.100 62.594 0.506 RESID 39 (V): CB 34.044 34.044 32.819 1.226 RESID 39 (V): H 8.043 8.043 8.074 -0.031 RESID 40 (D): N 124.053 124.053 119.594 4.459 RESID 40 (D): C 176.132 176.132 174.883 1.249 RESID 40 (D): CA 55.281 55.281 53.751 1.530 RESID 40 (D): CB 42.219 42.219 43.424 -1.205 RESID 40 (D): H 8.333 8.333 7.915 0.418 RESID 41 (S): N 115.655 115.655 116.788 -1.133 RESID 41 (S): C 174.147 174.147 173.395 0.752 RESID 41 (S): CA 59.367 59.367 58.427 0.940 RESID 41 (S): CB 65.027 65.027 63.772 1.255 RESID 41 (S): H 8.142 8.142 8.601 -0.459 RESID 42 (D): N 123.005 123.005 123.388 -0.383 RESID 42 (D): C 176.578 176.578 176.488 0.090 RESID 42 (D): CA 55.439 55.439 54.621 0.818 RESID 42 (D): CB 42.404 42.404 42.010 0.395 RESID 42 (D): H 8.433 8.433 8.650 -0.217 RESID 43 (T): C 176.244 176.244 174.136 2.108 RESID 43 (T): CA 62.772 62.772 62.008 0.764 RESID 43 (T): CB 71.018 71.018 68.978 2.039 RESID 44 (Q): N 123.824 123.824 122.405 1.419 RESID 44 (Q): C 177.061 177.061 174.828 2.233 RESID 44 (Q): CA 57.279 57.279 55.310 1.969 RESID 44 (Q): CB 33.662 33.662 29.603 4.059 RESID 44 (Q): H 8.270 8.270 8.033 0.237 RESID 45 (L): N 122.159 122.159 123.390 -1.231 RESID 45 (L): C 176.419 176.419 176.803 -0.384 RESID 45 (L): CA 56.118 56.118 52.660 3.458 RESID 45 (L): CB 42.621 42.621 44.221 -1.600 RESID 45 (L): H 7.940 7.940 8.294 -0.354 RESID 46 (G): N 107.861 107.861 107.472 0.389 RESID 46 (G): C 171.538 171.538 171.908 -0.370 RESID 46 (G): CA 44.775 44.775 44.989 -0.214 RESID 46 (G): H 8.566 8.566 7.850 0.716 RESID 47 (L): N 122.959 122.959 122.836 0.123 RESID 47 (L): C 175.422 175.422 174.700 0.722 RESID 47 (L): CA 54.331 54.331 53.402 0.929 RESID 47 (L): CB 48.343 48.343 46.304 2.039 RESID 47 (L): H 8.457 8.457 7.942 0.515 RESID 48 (T): N 112.144 112.144 119.368 -7.224 RESID 48 (T): C 172.347 172.347 173.167 -0.820 RESID 48 (T): CA 59.573 59.573 61.697 -2.124 RESID 48 (T): CB 72.843 72.843 71.204 1.639 RESID 48 (T): H 8.814 8.814 8.850 -0.036 RESID 49 (F): N 118.787 118.787 124.858 -6.071 RESID 49 (F): C 174.623 174.623 175.854 -1.231 RESID 49 (F): CA 55.737 55.737 57.710 -1.973 RESID 49 (F): CB 42.986 42.986 42.418 0.568 RESID 49 (F): H 8.455 8.455 9.239 -0.784 RESID 50 (T): N 121.279 121.279 114.064 7.215 RESID 50 (T): C 173.272 173.272 173.124 0.148 RESID 50 (T): CA 63.315 63.315 61.554 1.761 RESID 50 (T): CB 74.327 74.327 71.526 2.801 RESID 50 (T): H 9.372 9.372 8.738 0.634 RESID 51 (Y): N 126.005 126.005 126.761 -0.756 RESID 51 (Y): C 174.837 174.837 174.684 0.153 RESID 51 (Y): CA 56.860 56.860 56.401 0.459 RESID 51 (Y): CB 42.447 42.447 39.975 2.472 RESID 51 (Y): H 9.157 9.157 8.696 0.461 RESID 52 (M): N 127.601 127.601 125.545 2.056 RESID 52 (M): C 174.466 174.466 174.636 -0.170 RESID 52 (M): CA 53.171 53.171 55.948 -2.777 RESID 52 (M): CB 29.467 29.467 33.546 -4.079 RESID 52 (M): H 7.998 7.998 8.439 -0.441 RESID 53 (F): N 123.918 123.918 125.811 -1.893 RESID 53 (F): C 173.685 173.685 174.630 -0.945 RESID 53 (F): CA 57.614 57.614 56.490 1.124 RESID 53 (F): CB 40.111 40.111 43.091 -2.980 RESID 53 (F): H 7.762 7.762 9.481 -1.719 RESID 54 (A): N 125.892 125.892 128.515 -2.623 RESID 54 (A): C 174.976 174.976 176.589 -1.613 RESID 54 (A): CA 51.443 51.443 53.255 -1.812 RESID 54 (A): CB 23.534 23.534 17.547 5.987 RESID 54 (A): H 8.396 8.396 8.426 -0.030 RESID 55 (D): N 118.951 118.951 122.015 -3.064 RESID 55 (D): C 174.777 174.777 174.575 0.202 RESID 55 (D): CA 59.139 59.139 55.507 3.632 RESID 55 (D): CB 40.948 40.948 41.732 -0.784 RESID 55 (D): H 8.632 8.632 8.375 0.257 RESID 56 (K): N 106.363 106.363 113.985 -7.622 RESID 56 (K): C 174.930 174.930 174.348 0.582 RESID 56 (K): CA 55.870 55.870 56.231 -0.361 RESID 56 (K): CB 35.437 35.437 31.083 4.354 RESID 56 (K): H 7.300 7.300 7.890 -0.590 RESID 57 (W): N 115.784 115.784 122.696 -6.912 RESID 57 (W): C 173.960 173.960 175.137 -1.177 RESID 57 (W): CA 55.957 55.957 56.847 -0.890 RESID 57 (W): CB 35.176 35.176 33.485 1.691 RESID 57 (W): H 6.612 6.612 8.011 -1.399 RESID 58 (G): N 107.657 107.657 108.178 -0.521 RESID 58 (G): C 172.720 172.720 172.029 0.691 RESID 58 (G): CA 45.784 45.784 45.493 0.291 RESID 58 (G): H 9.271 9.271 8.411 0.860 RESID 59 (V): N 118.434 118.434 125.537 -7.103 RESID 59 (V): C 172.973 172.973 174.505 -1.532 RESID 59 (V): CA 60.638 60.638 61.665 -1.027 RESID 59 (V): CB 36.036 36.036 32.504 3.532 RESID 59 (V): H 9.080 9.080 8.386 0.694 RESID 60 (E): N 127.915 127.915 129.117 -1.202 RESID 60 (E): C 174.464 174.464 174.752 -0.288 RESID 60 (E): CA 53.751 53.751 54.500 -0.749 RESID 60 (E): CB 36.042 36.042 33.414 2.627 RESID 60 (E): H 9.431 9.431 8.844 0.587 RESID 61 (L): N 127.764 127.764 127.266 0.498 RESID 61 (L): C 174.746 174.746 174.952 -0.206 RESID 61 (L): CA 53.991 53.991 54.836 -0.845 RESID 61 (L): CB 46.880 46.880 45.922 0.958 RESID 61 (L): H 8.730 8.730 8.453 0.277 RESID 62 (V): N 126.465 126.465 125.863 0.602 RESID 62 (V): C 174.453 174.453 174.581 -0.128 RESID 62 (V): CA 62.285 62.285 61.704 0.581 RESID 62 (V): CB 35.086 35.086 33.355 1.731 RESID 62 (V): H 9.068 9.068 9.035 0.033 RESID 63 (A): N 130.444 130.444 126.926 3.518 RESID 63 (A): C 174.030 174.030 175.102 -1.072 RESID 63 (A): CA 51.250 51.250 52.121 -0.871 RESID 63 (A): CB 23.503 23.503 22.229 1.274 RESID 63 (A): H 9.124 9.124 8.882 0.242 RESID 64 (A): N 121.285 121.285 126.594 -5.309 RESID 64 (A): C 176.843 176.843 175.960 0.883 RESID 64 (A): CA 52.170 52.170 51.989 0.181 RESID 64 (A): CB 23.172 23.172 22.042 1.130 RESID 64 (A): H 7.995 7.995 8.720 -0.725 RESID 65 (T): N 109.734 109.734 114.116 -4.382 RESID 65 (T): C 176.739 176.739 174.479 2.260 RESID 65 (T): CA 61.660 61.660 59.270 2.390 RESID 65 (T): CB 68.341 68.341 69.700 -1.359 RESID 65 (T): H 8.108 8.108 8.351 -0.243 RESID 67 (F): N 123.676 123.676 113.541 10.135 RESID 67 (F): CA 56.849 56.849 58.122 -1.273 RESID 67 (F): H 8.382 8.382 7.663 0.719 RESID 74 (K): C 177.704 177.704 176.564 1.140 RESID 74 (K): CA 56.028 56.028 57.193 -1.165 RESID 74 (K): CB 34.062 34.062 33.489 0.573 RESID 75 (G): N 108.841 108.841 109.652 -0.811 RESID 75 (G): C 174.405 174.405 173.747 0.658 RESID 75 (G): CA 46.712 46.712 44.519 2.193 RESID 75 (G): H 8.069 8.069 8.239 -0.170 RESID 76 (L): N 120.093 120.093 123.813 -3.720 RESID 76 (L): C 176.997 176.997 178.140 -1.143 RESID 76 (L): CA 56.180 56.180 56.737 -0.557 RESID 76 (L): CB 45.997 45.997 42.658 3.339 RESID 76 (L): H 7.623 7.623 9.650 -2.027 RESID 79 (G): C 175.675 175.675 173.748 1.927 RESID 79 (G): CA 47.099 47.099 44.583 2.516 RESID 80 (L): N 130.062 130.062 120.390 9.672 RESID 80 (L): C 176.062 176.062 176.898 -0.836 RESID 80 (L): CA 55.404 55.404 55.335 0.069 RESID 80 (L): CB 43.006 43.006 42.270 0.736 RESID 80 (L): H 9.441 9.441 8.143 1.298 RESID 81 (D): N 124.816 124.816 120.850 3.966 RESID 81 (D): C 178.992 178.992 175.979 3.013 RESID 81 (D): CA 55.769 55.769 53.886 1.883 RESID 81 (D): CB 41.947 41.947 41.081 0.866 RESID 81 (D): H 7.854 7.854 8.106 -0.252 RESID 91 (P): C 175.297 175.297 175.903 -0.606 RESID 91 (P): CA 61.833 61.833 62.733 -0.901 RESID 91 (P): CB 33.531 33.531 32.374 1.157 RESID 92 (A): N 123.521 123.521 125.732 -2.211 RESID 92 (A): C 175.643 175.643 175.867 -0.224 RESID 92 (A): CA 52.675 52.675 50.528 2.147 RESID 92 (A): CB 22.725 22.725 23.029 -0.304 RESID 92 (A): H 8.829 8.829 8.079 0.750 RESID 93 (T): N 117.599 117.599 115.580 2.019 RESID 93 (T): C 171.440 171.440 173.626 -2.186 RESID 93 (T): CA 62.066 62.066 62.175 -0.109 RESID 93 (T): CB 72.352 72.352 70.316 2.036 RESID 93 (T): H 8.237 8.237 8.077 0.160 RESID 94 (L): N 129.530 129.530 126.055 3.475 RESID 94 (L): C 174.995 174.995 174.709 0.286 RESID 94 (L): CA 54.194 54.194 53.313 0.881 RESID 94 (L): CB 47.165 47.165 43.180 3.985 RESID 94 (L): H 8.732 8.732 8.276 0.456 RESID 95 (L): N 124.181 124.181 118.795 5.386 RESID 95 (L): C 175.270 175.270 175.078 0.192 RESID 95 (L): CA 55.533 55.533 53.710 1.823 RESID 95 (L): CB 46.672 46.672 45.394 1.278 RESID 95 (L): H 9.485 9.485 8.373 1.112 RESID 96 (L): N 123.444 123.444 122.838 0.606 RESID 96 (L): C 174.997 174.997 176.022 -1.025 RESID 96 (L): CA 55.313 55.313 53.392 1.921 RESID 96 (L): CB 45.148 45.148 40.960 4.188 RESID 96 (L): H 8.836 8.836 8.733 0.103 RESID 97 (Q): N 121.545 121.545 124.906 -3.361 RESID 97 (Q): C 174.324 174.324 174.201 0.123 RESID 97 (Q): CA 55.388 55.388 54.662 0.726 RESID 97 (Q): CB 37.524 37.524 32.304 5.220 RESID 97 (Q): H 9.566 9.566 9.001 0.565 RESID 98 (Y): N 122.246 122.246 119.178 3.068 RESID 98 (Y): C 173.409 173.409 174.325 -0.916 RESID 98 (Y): CA 55.655 55.655 55.419 0.236 RESID 98 (Y): CB 43.208 43.208 41.600 1.608 RESID 98 (Y): H 9.053 9.053 8.897 0.156 RESID 99 (Y): N 126.872 126.872 119.506 7.366 RESID 99 (Y): C 175.310 175.310 174.261 1.049 RESID 99 (Y): CA 54.756 54.756 53.639 1.117 RESID 99 (Y): CB 39.635 39.635 38.499 1.136 RESID 99 (Y): H 8.344 8.344 8.587 -0.243 RESID 100 (P): C 178.304 178.304 176.917 1.387 RESID 100 (P): CA 65.410 65.410 63.900 1.510 RESID 100 (P): CB 33.107 33.107 32.398 0.709 RESID 101 (M): N 114.703 114.703 119.267 -4.564 RESID 101 (M): C 178.218 178.218 175.686 2.532 RESID 101 (M): CA 54.147 54.147 54.989 -0.842 RESID 101 (M): CB 30.956 30.956 32.977 -2.021 RESID 101 (M): H 9.432 9.432 7.844 1.588 RESID 102 (G): N 117.671 117.671 107.373 10.298 RESID 102 (G): C 175.611 175.611 173.853 1.758 RESID 102 (G): CA 47.452 47.452 44.891 2.561 RESID 102 (G): H 8.671 8.671 7.540 1.131 RESID 103 (G): N 111.298 111.298 109.879 1.419 RESID 103 (G): C 174.054 174.054 174.770 -0.716 RESID 103 (G): CA 46.820 46.820 44.678 2.142 RESID 103 (G): H 9.436 9.436 8.471 0.965 RESID 104 (T): N 109.330 109.330 113.859 -4.529 RESID 104 (T): C 174.248 174.248 174.724 -0.476 RESID 104 (T): CA 61.454 61.454 60.609 0.844 RESID 104 (T): CB 72.711 72.711 69.620 3.091 RESID 104 (T): H 7.321 7.321 7.444 -0.123 RESID 105 (N): C 175.032 175.032 174.311 0.721 RESID 105 (N): CA 53.413 53.413 52.936 0.477 RESID 105 (N): CB 38.843 38.843 38.475 0.367 RESID 106 (S): N 113.116 113.116 116.396 -3.280 RESID 106 (S): C 175.961 175.961 174.895 1.066 RESID 106 (S): CA 59.289 59.289 57.840 1.449 RESID 106 (S): CB 65.208 65.208 63.474 1.734 RESID 106 (S): H 7.487 7.487 7.295 0.192 RESID 107 (A): N 132.317 132.317 129.546 2.771 RESID 107 (A): C 176.554 176.554 177.502 -0.948 RESID 107 (A): CA 54.999 54.999 53.121 1.878 RESID 107 (A): CB 19.530 19.530 18.898 0.632 RESID 107 (A): H 8.891 8.891 8.225 0.666 RESID 108 (F): N 116.265 116.265 113.546 2.719 RESID 108 (F): C 174.254 174.254 174.821 -0.567 RESID 108 (F): CA 56.664 56.664 55.297 1.367 RESID 108 (F): CB 41.235 41.235 40.075 1.160 RESID 108 (F): H 7.592 7.592 6.529 1.063 RESID 109 (Q): N 128.401 128.401 122.050 6.351 RESID 109 (Q): C 172.298 172.298 173.921 -1.623 RESID 109 (Q): CA 52.937 52.937 52.836 0.101 RESID 109 (Q): CB 29.980 29.980 30.583 -0.603 RESID 109 (Q): H 9.095 9.095 8.452 0.643 RESID 110 (P): C 175.005 175.005 175.687 -0.682 RESID 110 (P): CA 62.224 62.224 62.975 -0.751 RESID 110 (P): CB 34.129 34.129 32.291 1.838 RESID 111 (Y): N 115.731 115.731 120.699 -4.968 RESID 111 (Y): C 173.783 173.783 174.015 -0.232 RESID 111 (Y): CA 57.072 57.072 57.477 -0.405 RESID 111 (Y): CB 39.435 39.435 43.079 -3.644 RESID 111 (Y): H 8.510 8.510 8.226 0.284 RESID 112 (G): N 103.737 103.737 108.180 -4.443 RESID 112 (G): C 172.014 172.014 171.787 0.227 RESID 112 (G): CA 44.644 44.644 43.913 0.731 RESID 112 (G): H 8.149 8.149 8.224 -0.075 RESID 113 (G): N 108.372 108.372 109.111 -0.739 RESID 113 (G): C 171.486 171.486 171.636 -0.150 RESID 113 (G): CA 46.840 46.840 45.752 1.089 RESID 113 (G): H 9.028 9.028 8.891 0.137 RESID 114 (L): N 120.469 120.469 117.892 2.577 RESID 114 (L): C 175.878 175.878 175.051 0.827 RESID 114 (L): CA 54.611 54.611 54.141 0.470 RESID 114 (L): CB 48.977 48.977 46.703 2.274 RESID 114 (L): H 8.741 8.741 7.943 0.798 RESID 115 (G): N 111.145 111.145 105.261 5.884 RESID 115 (G): C 171.336 171.336 172.159 -0.823 RESID 115 (G): CA 47.855 47.855 45.876 1.979 RESID 115 (G): H 8.952 8.952 8.197 0.755 RESID 116 (V): N 118.641 118.641 115.329 3.312 RESID 116 (V): C 172.617 172.617 174.024 -1.407 RESID 116 (V): CA 60.716 60.716 58.661 2.055 RESID 116 (V): CB 37.372 37.372 34.764 2.608 RESID 116 (V): H 8.844 8.844 8.520 0.324 RESID 117 (N): N 123.839 123.839 120.336 3.503 RESID 117 (N): C 171.105 171.105 174.049 -2.944 RESID 117 (N): CA 52.942 52.942 51.843 1.099 RESID 117 (N): CB 44.578 44.578 41.457 3.121 RESID 117 (N): H 9.647 9.647 9.076 0.571 RESID 118 (Y): N 125.160 125.160 125.467 -0.307 RESID 118 (Y): C 174.349 174.349 173.822 0.527 RESID 118 (Y): CA 56.557 56.557 57.282 -0.725 RESID 118 (Y): CB 42.564 42.564 42.169 0.395 RESID 118 (Y): H 8.989 8.989 8.668 0.321 RESID 119 (T): N 124.319 124.319 117.824 6.495 RESID 119 (T): C 171.231 171.231 173.292 -2.061 RESID 119 (T): CA 62.951 62.951 61.031 1.920 RESID 119 (T): CB 72.427 72.427 71.901 0.526 RESID 119 (T): H 8.806 8.806 8.147 0.659 RESID 120 (T): N 119.978 119.978 118.935 1.043 RESID 120 (T): C 171.174 171.174 173.464 -2.290 RESID 120 (T): CA 59.197 59.197 61.846 -2.649 RESID 120 (T): CB 72.088 72.088 71.328 0.760 RESID 120 (T): H 7.559 7.559 8.284 -0.725 RESID 121 (F): C 175.289 175.289 175.017 0.272 RESID 121 (F): CB 44.369 44.369 41.407 2.962 RESID 122 (F): N 117.578 117.578 120.724 -3.146 RESID 122 (F): C 172.555 172.555 175.941 -3.386 RESID 122 (F): CA 56.884 56.884 57.947 -1.063 RESID 122 (F): CB 40.231 40.231 39.841 0.390 RESID 122 (F): H 8.541 8.541 8.429 0.112 RESID 123 (D): N 116.448 116.448 120.580 -4.132 RESID 123 (D): C 175.240 175.240 175.760 -0.520 RESID 123 (D): CA 55.834 55.834 54.139 1.695 RESID 123 (D): CB 39.844 39.844 40.840 -0.996 RESID 123 (D): H 8.940 8.940 8.507 0.433 RESID 124 (E): C 177.545 177.545 176.160 1.385 RESID 124 (E): CA 59.890 59.890 56.426 3.464 RESID 124 (E): CB 29.458 29.458 30.612 -1.154 RESID 125 (D): N 126.424 126.424 125.422 1.002 RESID 125 (D): C 176.191 176.191 176.227 -0.036 RESID 125 (D): CA 54.011 54.011 53.894 0.117 RESID 125 (D): CB 43.549 43.549 40.913 2.636 RESID 125 (D): H 9.100 9.100 8.796 0.304 RESID 126 (L): N 127.990 127.990 119.562 8.428 RESID 126 (L): C 175.808 175.808 175.969 -0.161 RESID 126 (L): CA 56.268 56.268 55.129 1.139 RESID 126 (L): CB 44.856 44.856 42.960 1.896 RESID 126 (L): H 8.570 8.570 7.579 0.991 RESID 127 (A): N 124.126 124.126 121.496 2.630 RESID 127 (A): C 179.833 179.833 176.839 2.994 RESID 127 (A): CA 52.721 52.721 51.878 0.843 RESID 127 (A): CB 20.059 20.059 19.620 0.439 RESID 127 (A): H 7.885 7.885 7.795 0.090 RESID 129 (N): C 176.927 176.927 176.198 0.729 RESID 129 (N): CB 37.473 37.473 38.775 -1.302 RESID 130 (R): N 117.748 117.748 121.131 -3.383 RESID 130 (R): C 179.430 179.430 177.913 1.517 RESID 130 (R): CA 56.843 56.843 59.587 -2.744 RESID 130 (R): CB 30.326 30.326 30.419 -0.093 RESID 130 (R): H 7.435 7.435 8.209 -0.774 RESID 131 (K): N 122.261 122.261 117.755 4.506 RESID 131 (K): C 180.937 180.937 178.920 2.017 RESID 131 (K): CA 60.461 60.461 59.051 1.410 RESID 131 (K): CB 32.911 32.911 31.823 1.088 RESID 131 (K): H 7.945 7.945 8.626 -0.681 RESID 132 (A): N 122.083 122.083 121.628 0.455 RESID 132 (A): C 178.748 178.748 179.194 -0.446 RESID 132 (A): CA 55.369 55.369 54.440 0.929 RESID 132 (A): CB 19.129 19.129 17.992 1.137 RESID 132 (A): H 7.770 7.770 8.030 -0.260 RESID 133 (Q): N 116.102 116.102 116.320 -0.218 RESID 133 (Q): C 175.525 175.525 176.751 -1.226 RESID 133 (Q): CA 57.098 57.098 56.401 0.697 RESID 133 (Q): CB 30.355 30.355 29.333 1.022 RESID 133 (Q): H 7.302 7.302 7.736 -0.434 RESID 134 (G): N 104.444 104.444 106.931 -2.487 RESID 134 (G): C 174.460 174.460 173.655 0.805 RESID 134 (G): CA 45.882 45.882 44.506 1.376 RESID 134 (G): H 7.596 7.596 7.684 -0.088 RESID 135 (F): N 119.775 119.775 121.948 -2.173 RESID 135 (F): C 174.922 174.922 175.649 -0.727 RESID 135 (F): CA 58.894 58.894 58.235 0.659 RESID 135 (F): CB 40.291 40.291 38.716 1.575 RESID 135 (F): H 7.737 7.737 7.735 0.002 RESID 136 (S): N 115.673 115.673 121.419 -5.746 RESID 136 (S): C 174.415 174.415 174.705 -0.290 RESID 136 (S): CA 59.679 59.679 58.413 1.266 RESID 136 (S): CB 66.246 66.246 64.660 1.586 RESID 136 (S): H 8.862 8.862 8.372 0.490 RESID 137 (S): N 114.341 114.341 117.486 -3.145 RESID 137 (S): C 172.164 172.164 174.126 -1.962 RESID 137 (S): CA 58.955 58.955 57.481 1.474 RESID 137 (S): CB 65.592 65.592 65.014 0.578 RESID 137 (S): H 7.912 7.912 8.002 -0.090 RESID 138 (M): N 120.555 120.555 120.072 0.483 RESID 138 (M): C 173.189 173.189 174.612 -1.423 RESID 138 (M): CA 55.879 55.879 55.922 -0.043 RESID 138 (M): CB 36.962 36.962 32.981 3.981 RESID 138 (M): H 8.461 8.461 8.406 0.055 RESID 141 (Q): C 176.182 176.182 174.931 1.251 RESID 141 (Q): CB 31.435 31.435 28.572 2.863 RESID 142 (D): N 124.414 124.414 119.870 4.544 RESID 142 (D): C 175.702 175.702 175.228 0.474 RESID 142 (D): CA 56.307 56.307 53.760 2.547 RESID 142 (D): CB 41.738 41.738 41.438 0.300 RESID 142 (D): H 8.728 8.728 8.463 0.265 RESID 143 (S): N 114.920 114.920 115.026 -0.106 RESID 143 (S): C 172.289 172.289 173.346 -1.057 RESID 143 (S): CA 57.652 57.652 57.374 0.278 RESID 143 (S): CB 66.215 66.215 64.450 1.766 RESID 143 (S): H 8.703 8.703 7.968 0.735 RESID 144 (W): N 126.444 126.444 119.626 6.818 RESID 144 (W): C 177.307 177.307 175.203 2.104 RESID 144 (W): CA 56.875 56.875 55.587 1.288 RESID 144 (W): CB 33.364 33.364 30.396 2.967 RESID 144 (W): H 8.101 8.101 7.529 0.572 RESID 145 (G): N 108.757 108.757 106.038 2.719 RESID 145 (G): C 171.985 171.985 172.089 -0.104 RESID 145 (G): CA 46.548 46.548 44.968 1.580 RESID 145 (G): H 8.889 8.889 8.115 0.774 RESID 146 (L): N 121.579 121.579 120.684 0.895 RESID 146 (L): C 174.909 174.909 176.964 -2.055 RESID 146 (L): CA 56.175 56.175 54.393 1.782 RESID 146 (L): CB 45.163 45.163 42.615 2.548 RESID 146 (L): H 9.035 9.035 8.077 0.958 RESID 147 (A): N 121.342 121.342 126.718 -5.376 RESID 147 (A): C 175.588 175.588 176.661 -1.073 RESID 147 (A): CA 50.934 50.934 49.831 1.103 RESID 147 (A): CB 25.105 25.105 22.520 2.585 RESID 147 (A): H 8.123 8.123 8.973 -0.850 RESID 148 (G): N 106.598 106.598 105.228 1.370 RESID 148 (G): C 171.829 171.829 172.696 -0.867 RESID 148 (G): CA 44.748 44.748 44.269 0.479 RESID 148 (G): H 9.216 9.216 8.064 1.152 RESID 149 (E): N 122.775 122.775 121.385 1.390 RESID 149 (E): C 174.078 174.078 174.448 -0.370 RESID 149 (E): CA 55.802 55.802 55.973 -0.171 RESID 149 (E): CB 38.415 38.415 34.539 3.876 RESID 149 (E): H 8.493 8.493 8.564 -0.071 RESID 150 (L): N 126.310 126.310 124.722 1.588 RESID 150 (L): C 174.309 174.309 175.324 -1.015 RESID 150 (L): CA 54.942 54.942 54.931 0.012 RESID 150 (L): CB 48.491 48.491 45.676 2.815 RESID 150 (L): H 8.580 8.580 8.131 0.449 RESID 151 (G): N 109.909 109.909 110.789 -0.880 RESID 151 (G): C 170.538 170.538 171.469 -0.931 RESID 151 (G): CA 46.620 46.620 45.710 0.910 RESID 151 (G): H 8.115 8.115 8.650 -0.535 RESID 152 (F): N 111.012 111.012 115.856 -4.844 RESID 152 (F): C 171.455 171.455 174.056 -2.601 RESID 152 (F): CA 58.712 58.712 57.025 1.687 RESID 152 (F): CB 42.495 42.495 43.416 -0.921 RESID 152 (F): H 8.365 8.365 9.061 -0.696 RESID 153 (D): N 119.057 119.057 122.285 -3.228 RESID 153 (D): C 176.522 176.522 175.491 1.031 RESID 153 (D): CA 53.466 53.466 53.648 -0.182 RESID 153 (D): CB 45.097 45.097 41.897 3.200 RESID 153 (D): H 8.014 8.014 8.750 -0.736 RESID 154 (Y): N 123.640 123.640 125.286 -1.646 RESID 154 (Y): C 175.593 175.593 175.484 0.109 RESID 154 (Y): CA 57.888 57.888 57.687 0.202 RESID 154 (Y): CB 42.822 42.822 38.535 4.287 RESID 154 (Y): H 9.744 9.744 8.390 1.354 RESID 155 (M): N 126.409 126.409 121.738 4.671 RESID 155 (M): C 174.938 174.938 176.368 -1.430 RESID 155 (M): CA 55.410 55.410 56.031 -0.621 RESID 155 (M): CB 29.170 29.170 32.891 -3.720 RESID 155 (M): H 8.659 8.659 8.473 0.186 RESID 156 (L): N 125.396 125.396 124.301 1.095 RESID 156 (L): C 177.567 177.567 177.641 -0.074 RESID 156 (L): CA 56.573 56.573 55.807 0.766 RESID 156 (L): CB 43.912 43.912 42.847 1.065 RESID 156 (L): H 9.232 9.232 8.626 0.606 RESID 157 (N): N 114.903 114.903 114.717 0.186 RESID 157 (N): C 173.568 173.568 175.870 -2.302 RESID 157 (N): CA 53.192 53.192 55.100 -1.908 RESID 157 (N): CB 37.911 37.911 37.228 0.682 RESID 157 (N): H 8.099 8.099 8.139 -0.040 RESID 158 (E): N 114.724 114.724 118.510 -3.786 RESID 158 (E): C 176.032 176.032 177.141 -1.109 RESID 158 (E): CA 60.678 60.678 58.174 2.504 RESID 158 (E): CB 30.515 30.515 30.405 0.110 RESID 158 (E): H 8.625 8.625 8.719 -0.094 RESID 159 (H): N 111.022 111.022 114.859 -3.837 RESID 159 (H): C 173.158 173.158 174.232 -1.074 RESID 159 (H): CA 57.436 57.436 56.516 0.920 RESID 159 (H): CB 33.392 33.392 32.169 1.223 RESID 159 (H): H 8.201 8.201 8.079 0.122 RESID 160 (A): N 122.967 122.967 120.252 2.715 RESID 160 (A): C 176.212 176.212 175.252 0.960 RESID 160 (A): CA 52.322 52.322 51.176 1.146 RESID 160 (A): CB 22.426 22.426 20.561 1.865 RESID 160 (A): H 8.389 8.389 7.491 0.898 RESID 161 (L): N 116.648 116.648 115.382 1.266 RESID 161 (L): C 174.922 174.922 175.378 -0.456 RESID 161 (L): CA 54.885 54.885 53.751 1.134 RESID 161 (L): CB 46.495 46.495 44.408 2.087 RESID 161 (L): H 8.616 8.616 8.025 0.591 RESID 162 (F): N 121.938 121.938 119.583 2.355 RESID 162 (F): C 171.989 171.989 174.319 -2.330 RESID 162 (F): CA 57.018 57.018 57.104 -0.086 RESID 162 (F): CB 44.089 44.089 43.578 0.511 RESID 162 (F): H 9.221 9.221 8.429 0.792 RESID 163 (N): N 127.932 127.932 122.749 5.183 RESID 163 (N): C 171.357 171.357 173.720 -2.363 RESID 163 (N): CA 52.949 52.949 53.261 -0.312 RESID 163 (N): CB 47.040 47.040 42.148 4.892 RESID 163 (N): H 7.735 7.735 8.466 -0.731 RESID 164 (M): N 120.121 120.121 124.914 -4.793 RESID 164 (M): C 172.837 172.837 174.082 -1.245 RESID 164 (M): CA 55.914 55.914 54.584 1.329 RESID 164 (M): CB 38.643 38.643 35.497 3.146 RESID 164 (M): H 7.092 7.092 8.843 -1.751 RESID 165 (A): N 120.745 120.745 125.322 -4.577 RESID 165 (A): C 174.047 174.047 174.662 -0.615 RESID 165 (A): CA 52.414 52.414 50.924 1.490 RESID 165 (A): CB 23.143 23.143 22.840 0.303 RESID 165 (A): H 8.370 8.370 8.541 -0.171 RESID 166 (V): N 118.385 118.385 113.851 4.534 RESID 166 (V): C 172.556 172.556 174.580 -2.024 RESID 166 (V): CA 60.628 60.628 60.904 -0.276 RESID 166 (V): CB 36.127 36.127 33.887 2.240 RESID 166 (V): H 8.723 8.723 8.243 0.480 RESID 167 (W): N 123.258 123.258 121.574 1.684 RESID 167 (W): C 174.016 174.016 174.479 -0.463 RESID 167 (W): CA 57.604 57.604 54.035 3.569 RESID 167 (W): CB 33.659 33.659 29.625 4.034 RESID 167 (W): H 9.312 9.312 7.872 1.440 RESID 168 (Y): N 121.455 121.455 125.537 -4.082 RESID 168 (Y): C 175.110 175.110 176.501 -1.391 RESID 168 (Y): CA 57.186 57.186 58.682 -1.496 RESID 168 (Y): CB 42.440 42.440 40.256 2.184 RESID 168 (Y): H 8.398 8.398 8.148 0.250 RESID 169 (M): N 124.800 124.800 124.293 0.507 RESID 169 (M): C 172.688 172.688 175.967 -3.279 RESID 169 (M): CA 55.640 55.640 55.914 -0.274 RESID 169 (M): CB 34.143 34.143 32.985 1.158 RESID 169 (M): H 8.131 8.131 7.704 0.427 RESID 170 (D): N 122.780 122.780 118.927 3.853 RESID 170 (D): C 174.864 174.864 175.274 -0.410 RESID 170 (D): CA 54.883 54.883 53.291 1.592 RESID 170 (D): CB 41.678 41.678 41.311 0.367 RESID 170 (D): H 8.191 8.191 8.308 -0.117 RESID 171 (I): N 127.252 127.252 119.167 8.085 RESID 171 (I): C 174.476 174.476 174.736 -0.260 RESID 171 (I): CA 60.943 60.943 60.118 0.825 RESID 171 (I): CB 40.521 40.521 41.657 -1.136 RESID 171 (I): H 7.805 7.805 8.404 -0.599 RESID 172 (D): N 129.369 129.369 124.792 4.577 RESID 172 (D): C 174.520 174.520 176.357 -1.837 RESID 172 (D): CA 53.801 53.801 53.480 0.321 RESID 172 (D): CB 43.089 43.089 41.772 1.317 RESID 172 (D): H 8.541 8.541 8.354 0.187 RESID 173 (T): N 118.920 118.920 114.883 4.037 RESID 173 (T): C 172.170 172.170 174.370 -2.200 RESID 173 (T): CA 60.936 60.936 61.901 -0.965 RESID 173 (T): CB 70.002 70.002 69.807 0.195 RESID 173 (T): H 8.814 8.814 8.317 0.497 RESID 176 (S): C 174.672 174.672 173.241 1.431 RESID 176 (S): CA 58.834 58.834 58.938 -0.104 RESID 176 (S): CB 64.984 64.984 64.834 0.150 RESID 177 (I): N 121.645 121.645 124.622 -2.977 RESID 177 (I): C 174.945 174.945 174.193 0.752 RESID 177 (I): CA 62.346 62.346 61.916 0.430 RESID 177 (I): CB 40.139 40.139 38.752 1.387 RESID 177 (I): H 7.993 7.993 8.402 -0.409 RESID 178 (N): N 127.223 127.223 123.407 3.816 RESID 178 (N): C 179.120 179.120 174.632 4.488 RESID 178 (N): CA 55.663 55.663 52.993 2.670 RESID 178 (N): CB 41.919 41.919 38.279 3.640 RESID 178 (N): H 7.882 7.882 8.399 -0.517 RESID 182 (A): N 124.095 124.095 128.619 -4.524 RESID 182 (A): C 177.680 177.680 177.148 0.532 RESID 182 (A): CA 54.216 54.216 51.744 2.472 RESID 182 (A): CB 19.769 19.769 19.466 0.303 RESID 182 (A): H 8.100 8.100 8.229 -0.129 RESID 183 (L): N 118.394 118.394 118.781 -0.387 RESID 183 (L): C 177.352 177.352 176.086 1.266 RESID 183 (L): CA 55.827 55.827 55.082 0.745 RESID 183 (L): CB 43.184 43.184 41.806 1.378 RESID 183 (L): H 7.854 7.854 8.477 -0.623 RESID 184 (G): N 107.897 107.897 107.310 0.587 RESID 184 (G): C 174.288 174.288 173.869 0.419 RESID 184 (G): CA 46.676 46.676 44.956 1.720 RESID 184 (G): H 7.883 7.883 8.149 -0.266 RESID 185 (V): N 118.254 118.254 119.046 -0.792 RESID 185 (V): C 175.475 175.475 174.873 0.602 RESID 185 (V): CA 63.048 63.048 60.674 2.374 RESID 185 (V): CB 33.471 33.471 34.264 -0.793 RESID 185 (V): H 7.676 7.676 7.908 -0.232 RESID 186 (N): N 121.756 121.756 119.976 1.780 RESID 186 (N): C 174.724 174.724 173.997 0.727 RESID 186 (N): CA 54.593 54.593 53.053 1.540 RESID 186 (N): CB 39.898 39.898 39.547 0.351 RESID 186 (N): H 8.331 8.331 8.509 -0.178 RESID 187 (K): N 120.959 120.959 123.584 -2.625 RESID 187 (K): C 174.652 174.652 176.542 -1.890 RESID 187 (K): CA 57.198 57.198 55.559 1.639 RESID 187 (K): CB 34.043 34.043 34.104 -0.061 RESID 187 (K): H 8.031 8.031 8.420 -0.389 RESID 189 (K): C 176.088 176.088 175.322 0.766 RESID 189 (K): CA 57.442 57.442 56.795 0.646 RESID 190 (V): N 121.122 121.122 120.188 0.934 RESID 190 (V): C 175.545 175.545 175.173 0.372 RESID 190 (V): CA 63.121 63.121 61.334 1.787 RESID 190 (V): CB 33.948 33.948 33.535 0.413 RESID 190 (V): H 8.067 8.067 7.754 0.313 RESID 191 (D): N 124.022 124.022 122.536 1.486 RESID 191 (D): C 175.710 175.710 175.885 -0.175 RESID 191 (D): CA 55.269 55.269 53.678 1.591 RESID 191 (D): CB 41.978 41.978 40.675 1.303 RESID 191 (D): H 8.282 8.282 8.474 -0.192 RESID 192 (V): N 118.928 118.928 118.635 0.293 RESID 192 (V): C 175.433 175.433 175.369 0.064 RESID 192 (V): CA 62.820 62.820 63.008 -0.188 RESID 192 (V): CB 34.105 34.105 32.382 1.723 RESID 192 (V): H 7.877 7.877 7.471 0.406 RESID 193 (D): N 124.364 124.364 121.994 2.370 RESID 193 (D): C 176.118 176.118 176.808 -0.690 RESID 193 (D): CA 55.211 55.211 55.547 -0.336 RESID 193 (D): CB 42.033 42.033 41.663 0.370 RESID 193 (D): H 8.335 8.335 8.362 -0.027 RESID 198 (V): N 126.400 126.400 116.972 9.428 RESID 198 (V): C 174.600 174.600 174.152 0.448 RESID 198 (V): CA 60.440 60.440 60.610 -0.170 RESID 198 (V): CB 35.100 35.100 34.400 0.700 RESID 198 (V): H 8.474 8.474 8.351 0.123 RESID 199 (Y): N 123.900 123.900 122.875 1.025 RESID 199 (Y): C 173.600 173.600 174.236 -0.636 RESID 199 (Y): CA 55.510 55.510 58.053 -2.543 RESID 199 (Y): CB 40.630 40.630 41.292 -0.662 RESID 199 (Y): H 8.748 8.748 8.566 0.182 RESID 200 (M): N 123.700 123.700 127.439 -3.739 RESID 200 (M): CA 49.420 49.420 54.451 -5.031 RESID 200 (M): H 9.057 9.057 8.779 0.278 RESID 201 (I): C 174.016 174.016 174.175 -0.159 RESID 201 (I): CA 60.474 60.474 59.594 0.880 RESID 201 (I): CB 42.435 42.435 40.422 2.013 RESID 202 (G): N 113.215 113.215 113.458 -0.243 RESID 202 (G): C 170.124 170.124 172.154 -2.030 RESID 202 (G): CA 47.560 47.560 43.452 4.108 RESID 202 (G): H 8.646 8.646 8.794 -0.148 RESID 203 (F): N 116.782 116.782 115.227 1.555 RESID 203 (F): C 174.063 174.063 173.326 0.737 RESID 203 (F): CA 56.451 56.451 55.271 1.180 RESID 203 (F): CB 45.699 45.699 41.337 4.362 RESID 203 (F): H 8.482 8.482 7.866 0.616 RESID 204 (G): N 105.936 105.936 107.545 -1.609 RESID 204 (G): C 171.097 171.097 171.746 -0.649 RESID 204 (G): CA 47.474 47.474 44.294 3.180 RESID 204 (G): H 9.003 9.003 7.924 1.079 RESID 205 (Y): N 121.196 121.196 116.960 4.236 RESID 205 (Y): C 172.994 172.994 173.925 -0.931 RESID 205 (Y): CA 57.686 57.686 56.867 0.819 RESID 205 (Y): CB 45.190 45.190 43.060 2.130 RESID 205 (Y): H 9.413 9.413 8.440 0.973 RESID 206 (K): N 126.788 126.788 121.027 5.761 RESID 206 (K): C 174.161 174.161 175.393 -1.232 RESID 206 (K): CA 55.430 55.430 55.437 -0.007 RESID 206 (K): CB 35.425 35.425 34.765 0.660 RESID 206 (K): H 8.364 8.364 8.582 -0.218 RESID 207 (F): N 126.168 126.168 125.704 0.464 RESID 207 (F): C 175.094 175.094 175.403 -0.309 RESID 207 (F): CA 58.690 58.690 58.745 -0.055 RESID 207 (F): CB 41.663 41.663 39.807 1.856 RESID 207 (F): H 9.308 9.308 8.439 0.869 RESID 208 (L): N 123.199 123.199 129.021 -5.822 RESID 208 (L): C 176.580 176.580 176.331 0.249 RESID 208 (L): CA 55.471 55.471 55.201 0.270 RESID 208 (L): CB 44.713 44.713 43.047 1.667 RESID 208 (L): H 8.376 8.376 8.550 -0.174 RESID 209 (E): N 121.960 121.960 123.751 -1.791 RESID 209 (E): C 176.226 176.226 175.556 0.670 RESID 209 (E): CA 57.732 57.732 55.835 1.897 RESID 209 (E): CB 31.453 31.453 30.232 1.222 RESID 209 (E): H 8.500 8.500 8.913 -0.413 N HA C CA CB H RESID 3 (K): 3.606 ----- -1.052 -0.130 0.895 0.070 RESID 4 (A): -1.824 ----- -0.381 1.063 0.129 0.338 RESID 5 (G): 0.694 ----- 0.187 0.459 ----- 0.923 RESID 6 (D): -0.033 ----- -0.367 1.195 0.211 0.223 RESID 7 (F): -2.483 ----- -1.095 -0.691 2.229 -0.041 RESID 8 (I): 3.100 ----- -0.679 1.694 2.879 0.978 RESID 9 (I): 0.601 ----- -1.698 -0.695 3.113 -0.330 RESID 10 (R): -2.545 ----- 0.670 -0.330 -1.416 0.158 RESID 11 (G): -1.865 ----- -0.129 1.812 ----- 0.774 RESID 12 (G): 2.819 ----- -0.529 1.870 ----- 1.175 RESID 13 (F): 2.622 ----- -0.213 2.408 0.005 0.904 RESID 18 (P): ----- ----- 1.136 1.556 -0.034 ----- RESID 19 (D): 2.528 ----- 0.277 1.332 -0.051 0.025 RESID 20 (D): 3.298 ----- -0.666 0.243 0.141 0.399 RESID 21 (S): 2.424 ----- -0.482 1.488 1.592 0.091 RESID 22 (S): 0.789 ----- -0.490 -0.676 1.147 0.062 RESID 23 (S): 2.502 ----- 1.555 2.389 1.184 -0.020 RESID 24 (D): -0.386 ----- 0.779 1.137 1.860 0.148 RESID 25 (I): -2.325 ----- -1.545 0.762 0.609 -0.208 RESID 26 (K): 3.306 ----- -0.418 -0.789 1.190 -0.026 RESID 27 (L): 1.821 ----- 1.016 0.946 1.716 0.149 RESID 28 (D): -3.186 ----- 1.016 1.792 -1.331 0.152 RESID 29 (G): -1.460 ----- 0.635 1.733 ----- -0.184 RESID 30 (A): 3.329 ----- 0.518 1.679 0.435 0.082 RESID 31 (K): -2.205 ----- 1.003 1.244 2.818 -0.284 RESID 32 (Q): -1.115 ----- 0.100 1.226 0.231 0.058 RESID 33 (R): 0.014 ----- 1.756 0.901 1.042 -0.511 RESID 36 (K): ----- ----- 0.530 1.234 2.088 ----- RESID 37 (A): -1.668 ----- 0.873 1.744 0.760 0.124 RESID 38 (T): 2.537 ----- 0.162 0.006 2.755 -0.100 RESID 39 (V): 2.353 ----- -0.525 0.506 1.226 -0.031 RESID 40 (D): 4.459 ----- 1.249 1.530 -1.205 0.418 RESID 41 (S): -1.133 ----- 0.752 0.940 1.255 -0.459 RESID 42 (D): -0.383 ----- 0.090 0.818 0.395 -0.217 RESID 43 (T): ----- ----- 2.108 0.764 2.039 ----- RESID 44 (Q): 1.419 ----- 2.233 1.969 4.059 0.237 RESID 45 (L): -1.231 ----- -0.384 3.458 -1.600 -0.354 RESID 46 (G): 0.389 ----- -0.370 -0.214 ----- 0.716 RESID 47 (L): 0.123 ----- 0.722 0.929 2.039 0.515 RESID 48 (T): -7.224 ----- -0.820 -2.124 1.639 -0.036 RESID 49 (F): -6.071 ----- -1.231 -1.973 0.568 -0.784 RESID 50 (T): 7.215 ----- 0.148 1.761 2.801 0.634 RESID 51 (Y): -0.756 ----- 0.153 0.459 2.472 0.461 RESID 52 (M): 2.056 ----- -0.170 -2.777 -4.079 -0.441 RESID 53 (F): -1.893 ----- -0.945 1.124 -2.980 -1.719 RESID 54 (A): -2.623 ----- -1.613 -1.812 5.987 -0.030 RESID 55 (D): -3.064 ----- 0.202 3.632 -0.784 0.257 RESID 56 (K): -7.622 ----- 0.582 -0.361 4.354 -0.590 RESID 57 (W): -6.912 ----- -1.177 -0.890 1.691 -1.399 RESID 58 (G): -0.521 ----- 0.691 0.291 ----- 0.860 RESID 59 (V): -7.103 ----- -1.532 -1.027 3.532 0.694 RESID 60 (E): -1.202 ----- -0.288 -0.749 2.627 0.587 RESID 61 (L): 0.498 ----- -0.206 -0.845 0.958 0.277 RESID 62 (V): 0.602 ----- -0.128 0.581 1.731 0.033 RESID 63 (A): 3.518 ----- -1.072 -0.871 1.274 0.242 RESID 64 (A): -5.309 ----- 0.883 0.181 1.130 -0.725 RESID 65 (T): -4.382 ----- 2.260 2.390 -1.359 -0.243 RESID 67 (F): 10.135 ----- ----- -1.273 ----- 0.719 RESID 74 (K): ----- ----- 1.140 -1.165 0.573 ----- RESID 75 (G): -0.811 ----- 0.658 2.193 ----- -0.170 RESID 76 (L): -3.720 ----- -1.143 -0.557 3.339 -2.027 RESID 79 (G): ----- ----- 1.927 2.516 ----- ----- RESID 80 (L): 9.672 ----- -0.836 0.069 0.736 1.298 RESID 81 (D): 3.966 ----- 3.013 1.883 0.866 -0.252 RESID 91 (P): ----- ----- -0.606 -0.901 1.157 ----- RESID 92 (A): -2.211 ----- -0.224 2.147 -0.304 0.750 RESID 93 (T): 2.019 ----- -2.186 -0.109 2.036 0.160 RESID 94 (L): 3.475 ----- 0.286 0.881 3.985 0.456 RESID 95 (L): 5.386 ----- 0.192 1.823 1.278 1.112 RESID 96 (L): 0.606 ----- -1.025 1.921 4.188 0.103 RESID 97 (Q): -3.361 ----- 0.123 0.726 5.220 0.565 RESID 98 (Y): 3.068 ----- -0.916 0.236 1.608 0.156 RESID 99 (Y): 7.366 ----- 1.049 1.117 1.136 -0.243 RESID 100 (P): ----- ----- 1.387 1.510 0.709 ----- RESID 101 (M): -4.564 ----- 2.532 -0.842 -2.021 1.588 RESID 102 (G): 10.298 ----- 1.758 2.561 ----- 1.131 RESID 103 (G): 1.419 ----- -0.716 2.142 ----- 0.965 RESID 104 (T): -4.529 ----- -0.476 0.844 3.091 -0.123 RESID 105 (N): ----- ----- 0.721 0.477 0.367 ----- RESID 106 (S): -3.280 ----- 1.066 1.449 1.734 0.192 RESID 107 (A): 2.771 ----- -0.948 1.878 0.632 0.666 RESID 108 (F): 2.719 ----- -0.567 1.367 1.160 1.063 RESID 109 (Q): 6.351 ----- -1.623 0.101 -0.603 0.643 RESID 110 (P): ----- ----- -0.682 -0.751 1.838 ----- RESID 111 (Y): -4.968 ----- -0.232 -0.405 -3.644 0.284 RESID 112 (G): -4.443 ----- 0.227 0.731 ----- -0.075 RESID 113 (G): -0.739 ----- -0.150 1.089 ----- 0.137 RESID 114 (L): 2.577 ----- 0.827 0.470 2.274 0.798 RESID 115 (G): 5.884 ----- -0.823 1.979 ----- 0.755 RESID 116 (V): 3.312 ----- -1.407 2.055 2.608 0.324 RESID 117 (N): 3.503 ----- -2.944 1.099 3.121 0.571 RESID 118 (Y): -0.307 ----- 0.527 -0.725 0.395 0.321 RESID 119 (T): 6.495 ----- -2.061 1.920 0.526 0.659 RESID 120 (T): 1.043 ----- -2.290 -2.649 0.760 -0.725 RESID 121 (F): ----- ----- 0.272 ----- 2.962 ----- RESID 122 (F): -3.146 ----- -3.386 -1.063 0.390 0.112 RESID 123 (D): -4.132 ----- -0.520 1.695 -0.996 0.433 RESID 124 (E): ----- ----- 1.385 3.464 -1.154 ----- RESID 125 (D): 1.002 ----- -0.036 0.117 2.636 0.304 RESID 126 (L): 8.428 ----- -0.161 1.139 1.896 0.991 RESID 127 (A): 2.630 ----- 2.994 0.843 0.439 0.090 RESID 129 (N): ----- ----- 0.729 ----- -1.302 ----- RESID 130 (R): -3.383 ----- 1.517 -2.744 -0.093 -0.774 RESID 131 (K): 4.506 ----- 2.017 1.410 1.088 -0.681 RESID 132 (A): 0.455 ----- -0.446 0.929 1.137 -0.260 RESID 133 (Q): -0.218 ----- -1.226 0.697 1.022 -0.434 RESID 134 (G): -2.487 ----- 0.805 1.376 ----- -0.088 RESID 135 (F): -2.173 ----- -0.727 0.659 1.575 0.002 RESID 136 (S): -5.746 ----- -0.290 1.266 1.586 0.490 RESID 137 (S): -3.145 ----- -1.962 1.474 0.578 -0.090 RESID 138 (M): 0.483 ----- -1.423 -0.043 3.981 0.055 RESID 141 (Q): ----- ----- 1.251 ----- 2.863 ----- RESID 142 (D): 4.544 ----- 0.474 2.547 0.300 0.265 RESID 143 (S): -0.106 ----- -1.057 0.278 1.766 0.735 RESID 144 (W): 6.818 ----- 2.104 1.288 2.967 0.572 RESID 145 (G): 2.719 ----- -0.104 1.580 ----- 0.774 RESID 146 (L): 0.895 ----- -2.055 1.782 2.548 0.958 RESID 147 (A): -5.376 ----- -1.073 1.103 2.585 -0.850 RESID 148 (G): 1.370 ----- -0.867 0.479 ----- 1.152 RESID 149 (E): 1.390 ----- -0.370 -0.171 3.876 -0.071 RESID 150 (L): 1.588 ----- -1.015 0.012 2.815 0.449 RESID 151 (G): -0.880 ----- -0.931 0.910 ----- -0.535 RESID 152 (F): -4.844 ----- -2.601 1.687 -0.921 -0.696 RESID 153 (D): -3.228 ----- 1.031 -0.182 3.200 -0.736 RESID 154 (Y): -1.646 ----- 0.109 0.202 4.287 1.354 RESID 155 (M): 4.671 ----- -1.430 -0.621 -3.720 0.186 RESID 156 (L): 1.095 ----- -0.074 0.766 1.065 0.606 RESID 157 (N): 0.186 ----- -2.302 -1.908 0.682 -0.040 RESID 158 (E): -3.786 ----- -1.109 2.504 0.110 -0.094 RESID 159 (H): -3.837 ----- -1.074 0.920 1.223 0.122 RESID 160 (A): 2.715 ----- 0.960 1.146 1.865 0.898 RESID 161 (L): 1.266 ----- -0.456 1.134 2.087 0.591 RESID 162 (F): 2.355 ----- -2.330 -0.086 0.511 0.792 RESID 163 (N): 5.183 ----- -2.363 -0.312 4.892 -0.731 RESID 164 (M): -4.793 ----- -1.245 1.329 3.146 -1.751 RESID 165 (A): -4.577 ----- -0.615 1.490 0.303 -0.171 RESID 166 (V): 4.534 ----- -2.024 -0.276 2.240 0.480 RESID 167 (W): 1.684 ----- -0.463 3.569 4.034 1.440 RESID 168 (Y): -4.082 ----- -1.391 -1.496 2.184 0.250 RESID 169 (M): 0.507 ----- -3.279 -0.274 1.158 0.427 RESID 170 (D): 3.853 ----- -0.410 1.592 0.367 -0.117 RESID 171 (I): 8.085 ----- -0.260 0.825 -1.136 -0.599 RESID 172 (D): 4.577 ----- -1.837 0.321 1.317 0.187 RESID 173 (T): 4.037 ----- -2.200 -0.965 0.195 0.497 RESID 176 (S): ----- ----- 1.431 -0.104 0.150 ----- RESID 177 (I): -2.977 ----- 0.752 0.430 1.387 -0.409 RESID 178 (N): 3.816 ----- 4.488 2.670 3.640 -0.517 RESID 182 (A): -4.524 ----- 0.532 2.472 0.303 -0.129 RESID 183 (L): -0.387 ----- 1.266 0.745 1.378 -0.623 RESID 184 (G): 0.587 ----- 0.419 1.720 ----- -0.266 RESID 185 (V): -0.792 ----- 0.602 2.374 -0.793 -0.232 RESID 186 (N): 1.780 ----- 0.727 1.540 0.351 -0.178 RESID 187 (K): -2.625 ----- -1.890 1.639 -0.061 -0.389 RESID 189 (K): ----- ----- 0.766 0.646 ----- ----- RESID 190 (V): 0.934 ----- 0.372 1.787 0.413 0.313 RESID 191 (D): 1.486 ----- -0.175 1.591 1.303 -0.192 RESID 192 (V): 0.293 ----- 0.064 -0.188 1.723 0.406 RESID 193 (D): 2.370 ----- -0.690 -0.336 0.370 -0.027 RESID 198 (V): 9.428 ----- 0.448 -0.170 0.700 0.123 RESID 199 (Y): 1.025 ----- -0.636 -2.543 -0.662 0.182 RESID 200 (M): -3.739 ----- ----- -5.031 ----- 0.278 RESID 201 (I): ----- ----- -0.159 0.880 2.013 ----- RESID 202 (G): -0.243 ----- -2.030 4.108 ----- -0.148 RESID 203 (F): 1.555 ----- 0.737 1.180 4.362 0.616 RESID 204 (G): -1.609 ----- -0.649 3.180 ----- 1.079 RESID 205 (Y): 4.236 ----- -0.931 0.819 2.130 0.973 RESID 206 (K): 5.761 ----- -1.232 -0.007 0.660 -0.218 RESID 207 (F): 0.464 ----- -0.309 -0.055 1.856 0.869 RESID 208 (L): -5.822 ----- 0.249 0.270 1.667 -0.174 RESID 209 (E): -1.791 ----- 0.670 1.897 1.222 -0.413 DATA CS_STAT_INFO N RMS: 3.760 ppm Count: 154 Average Difference: -0.444 +/- 3.746 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 169 Average Difference: 0.146 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 1.527 ppm Count: 168 Average Difference: -0.701 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 2.096 ppm Count: 148 Average Difference: -1.238 +/- 1.698 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 154 Average Difference: -0.151 +/- 0.604 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.085 1.308 RESID 2 (H): CA 53.804 53.804 55.598 -1.794 RESID 2 (H): CB 30.780 30.780 28.673 2.107 RESID 3 (K): N 121.908 121.908 124.157 -2.249 RESID 3 (K): C 173.475 173.475 175.341 -1.866 RESID 3 (K): CA 55.027 55.027 54.493 0.534 RESID 3 (K): CB 35.200 35.200 35.647 -0.447 RESID 3 (K): H 8.608 8.608 7.995 0.613 RESID 4 (A): N 120.771 120.771 121.449 -0.678 RESID 4 (A): C 178.118 178.118 178.273 -0.155 RESID 4 (A): CA 53.439 53.439 53.032 0.407 RESID 4 (A): CB 18.049 18.049 18.509 -0.459 RESID 4 (A): H 8.581 8.581 8.293 0.288 RESID 5 (G): N 112.807 112.807 112.351 0.456 RESID 5 (G): C 173.788 173.788 174.312 -0.524 RESID 5 (G): CA 44.820 44.820 44.648 0.172 RESID 5 (G): H 9.170 9.170 8.677 0.493 RESID 6 (D): N 121.504 121.504 121.099 0.405 RESID 6 (D): C 174.307 174.307 174.938 -0.631 RESID 6 (D): CA 55.818 55.818 55.485 0.333 RESID 6 (D): CB 41.575 41.575 41.611 -0.035 RESID 6 (D): H 7.619 7.619 7.602 0.017 RESID 7 (F): N 121.212 121.212 123.310 -2.098 RESID 7 (F): C 174.030 174.030 174.067 -0.037 RESID 7 (F): CA 56.601 56.601 57.839 -1.238 RESID 7 (F): CB 43.076 43.076 39.543 3.533 RESID 7 (F): H 8.285 8.285 8.516 -0.231 RESID 8 (I): N 128.185 128.185 126.979 1.206 RESID 8 (I): C 173.961 173.961 173.403 0.558 RESID 8 (I): CA 61.723 61.723 58.992 2.731 RESID 8 (I): CB 43.669 43.669 42.412 1.257 RESID 8 (I): H 9.245 9.245 8.131 1.114 RESID 9 (I): N 125.624 125.624 122.424 3.200 RESID 9 (I): C 173.731 173.731 173.954 -0.223 RESID 9 (I): CA 60.290 60.290 59.640 0.650 RESID 9 (I): CB 42.091 42.091 40.998 1.093 RESID 9 (I): H 8.628 8.628 8.855 -0.227 RESID 10 (R): N 125.025 125.025 120.017 5.008 RESID 10 (R): C 175.074 175.074 175.344 -0.270 RESID 10 (R): CA 54.494 54.494 54.389 0.105 RESID 10 (R): CB 32.772 32.772 35.630 -2.858 RESID 10 (R): H 9.225 9.225 9.078 0.147 RESID 11 (G): N 106.141 106.141 106.945 -0.804 RESID 11 (G): C 171.959 171.959 172.659 -0.700 RESID 11 (G): CA 45.207 45.207 43.652 1.555 RESID 11 (G): H 8.885 8.885 8.934 -0.049 RESID 12 (G): N 107.818 107.818 105.563 2.255 RESID 12 (G): C 171.465 171.465 172.377 -0.912 RESID 12 (G): CA 47.313 47.313 45.110 2.203 RESID 12 (G): H 8.433 8.433 7.759 0.674 RESID 13 (F): N 120.233 120.233 119.148 1.085 RESID 13 (F): C 174.056 174.056 173.977 0.079 RESID 13 (F): CA 57.151 57.151 57.081 0.070 RESID 13 (F): CB 41.625 41.625 43.683 -2.058 RESID 13 (F): H 8.606 8.606 8.043 0.563 RESID 18 (P): C 176.552 176.552 175.552 1.000 RESID 18 (P): CA 64.091 64.091 63.380 0.711 RESID 18 (P): CB 33.649 33.649 32.925 0.724 RESID 19 (D): N 121.094 121.094 120.915 0.179 RESID 19 (D): C 176.047 176.047 176.812 -0.765 RESID 19 (D): CA 55.274 55.274 55.248 0.026 RESID 19 (D): CB 42.043 42.043 41.620 0.423 RESID 19 (D): H 8.372 8.372 8.467 -0.095 RESID 20 (D): N 123.179 123.179 118.848 4.331 RESID 20 (D): C 176.790 176.790 176.861 -0.071 RESID 20 (D): CA 55.095 55.095 55.447 -0.352 RESID 20 (D): CB 41.834 41.834 40.755 1.079 RESID 20 (D): H 8.357 8.357 8.113 0.244 RESID 21 (S): N 117.319 117.319 114.903 2.416 RESID 21 (S): C 175.218 175.218 173.407 1.811 RESID 21 (S): CA 60.134 60.134 57.929 2.205 RESID 21 (S): CB 64.701 64.701 63.519 1.182 RESID 21 (S): H 8.398 8.398 7.946 0.452 RESID 22 (S): N 117.994 117.994 120.168 -2.174 RESID 22 (S): C 174.877 174.877 172.707 2.170 RESID 22 (S): CA 59.839 59.839 57.637 2.202 RESID 22 (S): CB 64.669 64.669 65.387 -0.718 RESID 22 (S): H 8.314 8.314 8.376 -0.062 RESID 23 (S): N 117.809 117.809 117.562 0.247 RESID 23 (S): C 174.298 174.298 173.807 0.491 RESID 23 (S): CA 59.629 59.629 57.673 1.956 RESID 23 (S): CB 64.802 64.802 64.567 0.235 RESID 23 (S): H 8.143 8.143 8.462 -0.319 RESID 24 (D): N 122.829 122.829 120.651 2.178 RESID 24 (D): C 176.250 176.250 176.287 -0.037 RESID 24 (D): CA 55.493 55.493 55.317 0.176 RESID 24 (D): CB 41.841 41.841 41.325 0.516 RESID 24 (D): H 8.234 8.234 8.481 -0.247 RESID 25 (I): N 120.717 120.717 114.666 6.051 RESID 25 (I): C 176.204 176.204 174.881 1.323 RESID 25 (I): CA 62.556 62.556 61.843 0.713 RESID 25 (I): CB 39.668 39.668 36.321 3.347 RESID 25 (I): H 7.884 7.884 8.276 -0.392 RESID 26 (K): N 124.527 124.527 122.168 2.359 RESID 26 (K): C 176.616 176.616 176.952 -0.336 RESID 26 (K): CA 57.192 57.192 56.536 0.656 RESID 26 (K): CB 33.809 33.809 32.093 1.716 RESID 26 (K): H 8.164 8.164 8.042 0.122 RESID 27 (L): N 123.292 123.292 124.768 -1.476 RESID 27 (L): C 177.077 177.077 174.957 2.120 RESID 27 (L): CA 56.173 56.173 56.108 0.065 RESID 27 (L): CB 43.317 43.317 41.199 2.118 RESID 27 (L): H 8.100 8.100 8.960 -0.860 RESID 28 (D): N 121.059 121.059 121.535 -0.476 RESID 28 (D): C 176.929 176.929 176.144 0.785 RESID 28 (D): CA 55.348 55.348 54.596 0.752 RESID 28 (D): CB 42.075 42.075 43.264 -1.189 RESID 28 (D): H 8.209 8.209 8.393 -0.184 RESID 29 (G): N 110.032 110.032 110.724 -0.692 RESID 29 (G): C 174.364 174.364 174.463 -0.099 RESID 29 (G): CA 46.878 46.878 45.076 1.802 RESID 29 (G): H 8.274 8.274 8.146 0.128 RESID 30 (A): N 124.102 124.102 123.786 0.316 RESID 30 (A): C 178.005 178.005 178.056 -0.051 RESID 30 (A): CA 53.824 53.824 53.112 0.712 RESID 30 (A): CB 20.127 20.127 19.378 0.749 RESID 30 (A): H 8.085 8.085 8.006 0.079 RESID 31 (K): N 119.810 119.810 120.591 -0.781 RESID 31 (K): C 176.650 176.650 175.605 1.045 RESID 31 (K): CA 57.472 57.472 55.534 1.938 RESID 31 (K): CB 33.948 33.948 33.374 0.574 RESID 31 (K): H 8.075 8.075 8.127 -0.052 RESID 32 (Q): N 121.045 121.045 120.776 0.269 RESID 32 (Q): C 175.862 175.862 176.735 -0.873 RESID 32 (Q): CA 56.939 56.939 55.155 1.784 RESID 32 (Q): CB 30.194 30.194 30.685 -0.491 RESID 32 (Q): H 8.182 8.182 8.633 -0.451 RESID 33 (R): N 122.683 122.683 119.036 3.647 RESID 33 (R): C 176.492 176.492 174.581 1.911 RESID 33 (R): CA 57.082 57.082 56.525 0.557 RESID 33 (R): CB 31.952 31.952 29.098 2.854 RESID 33 (R): H 8.288 8.288 8.877 -0.589 RESID 36 (K): C 176.028 176.028 175.066 0.962 RESID 36 (K): CA 57.223 57.223 56.078 1.145 RESID 36 (K): CB 34.262 34.262 31.780 2.482 RESID 37 (A): N 125.793 125.793 126.495 -0.702 RESID 37 (A): C 177.567 177.567 177.575 -0.008 RESID 37 (A): CA 53.568 53.568 52.280 1.288 RESID 37 (A): CB 20.408 20.408 19.008 1.400 RESID 37 (A): H 8.329 8.329 8.369 -0.040 RESID 38 (T): N 113.398 113.398 115.753 -2.355 RESID 38 (T): C 174.556 174.556 174.863 -0.307 RESID 38 (T): CA 62.551 62.551 61.787 0.764 RESID 38 (T): CB 71.054 71.054 69.775 1.279 RESID 38 (T): H 8.007 8.007 8.493 -0.486 RESID 39 (V): N 120.865 120.865 117.149 3.716 RESID 39 (V): C 175.523 175.523 175.496 0.027 RESID 39 (V): CA 63.100 63.100 62.192 0.908 RESID 39 (V): CB 34.044 34.044 32.126 1.918 RESID 39 (V): H 8.043 8.043 7.719 0.324 RESID 40 (D): N 124.053 124.053 123.048 1.005 RESID 40 (D): C 176.132 176.132 176.427 -0.295 RESID 40 (D): CA 55.281 55.281 55.326 -0.045 RESID 40 (D): CB 42.219 42.219 41.407 0.812 RESID 40 (D): H 8.333 8.333 8.162 0.171 RESID 41 (S): N 115.655 115.655 115.451 0.204 RESID 41 (S): C 174.147 174.147 173.585 0.562 RESID 41 (S): CA 59.367 59.367 58.172 1.195 RESID 41 (S): CB 65.027 65.027 63.471 1.556 RESID 41 (S): H 8.142 8.142 8.452 -0.310 RESID 42 (D): N 123.005 123.005 121.176 1.829 RESID 42 (D): C 176.578 176.578 176.288 0.290 RESID 42 (D): CA 55.439 55.439 54.015 1.424 RESID 42 (D): CB 42.404 42.404 41.641 0.763 RESID 42 (D): H 8.433 8.433 7.717 0.716 RESID 43 (T): C 176.244 176.244 175.397 0.847 RESID 43 (T): CA 62.772 62.772 64.098 -1.326 RESID 43 (T): CB 71.018 71.018 69.119 1.899 RESID 44 (Q): N 123.824 123.824 119.733 4.091 RESID 44 (Q): C 177.061 177.061 175.746 1.315 RESID 44 (Q): CA 57.279 57.279 55.554 1.725 RESID 44 (Q): CB 33.662 33.662 30.082 3.580 RESID 44 (Q): H 8.270 8.270 8.091 0.179 RESID 45 (L): N 122.159 122.159 118.928 3.231 RESID 45 (L): C 176.419 176.419 176.668 -0.249 RESID 45 (L): CA 56.118 56.118 53.990 2.128 RESID 45 (L): CB 42.621 42.621 42.546 0.075 RESID 45 (L): H 7.940 7.940 7.878 0.062 RESID 46 (G): N 107.861 107.861 104.923 2.938 RESID 46 (G): C 171.538 171.538 173.419 -1.881 RESID 46 (G): CA 44.775 44.775 44.292 0.483 RESID 46 (G): H 8.566 8.566 7.676 0.890 RESID 47 (L): N 122.959 122.959 122.513 0.446 RESID 47 (L): C 175.422 175.422 175.273 0.149 RESID 47 (L): CA 54.331 54.331 54.070 0.261 RESID 47 (L): CB 48.343 48.343 45.871 2.472 RESID 47 (L): H 8.457 8.457 8.319 0.138 RESID 48 (T): N 112.144 112.144 114.080 -1.936 RESID 48 (T): C 172.347 172.347 173.315 -0.968 RESID 48 (T): CA 59.573 59.573 60.273 -0.700 RESID 48 (T): CB 72.843 72.843 71.554 1.289 RESID 48 (T): H 8.814 8.814 8.873 -0.059 RESID 49 (F): N 118.787 118.787 124.331 -5.544 RESID 49 (F): C 174.623 174.623 174.555 0.068 RESID 49 (F): CA 55.737 55.737 57.762 -2.025 RESID 49 (F): CB 42.986 42.986 41.560 1.426 RESID 49 (F): H 8.455 8.455 8.304 0.151 RESID 50 (T): N 121.279 121.279 113.188 8.091 RESID 50 (T): C 173.272 173.272 172.786 0.486 RESID 50 (T): CA 63.315 63.315 59.982 3.333 RESID 50 (T): CB 74.327 74.327 71.167 3.160 RESID 50 (T): H 9.372 9.372 8.554 0.818 RESID 51 (Y): N 126.005 126.005 122.959 3.046 RESID 51 (Y): C 174.837 174.837 175.677 -0.840 RESID 51 (Y): CA 56.860 56.860 56.195 0.665 RESID 51 (Y): CB 42.447 42.447 38.963 3.484 RESID 51 (Y): H 9.157 9.157 8.018 1.139 RESID 52 (M): N 127.601 127.601 122.568 5.033 RESID 52 (M): C 174.466 174.466 175.403 -0.937 RESID 52 (M): CA 53.171 53.171 57.388 -4.217 RESID 52 (M): CB 29.467 29.467 33.101 -3.634 RESID 52 (M): H 7.998 7.998 8.250 -0.252 RESID 53 (F): N 123.918 123.918 123.706 0.212 RESID 53 (F): C 173.685 173.685 175.583 -1.898 RESID 53 (F): CA 57.614 57.614 56.506 1.108 RESID 53 (F): CB 40.111 40.111 42.374 -2.263 RESID 53 (F): H 7.762 7.762 9.120 -1.358 RESID 54 (A): N 125.892 125.892 123.046 2.846 RESID 54 (A): C 174.976 174.976 178.196 -3.220 RESID 54 (A): CA 51.443 51.443 53.389 -1.946 RESID 54 (A): CB 23.534 23.534 19.514 4.021 RESID 54 (A): H 8.396 8.396 8.847 -0.451 RESID 55 (D): N 118.951 118.951 119.588 -0.637 RESID 55 (D): C 174.777 174.777 175.867 -1.090 RESID 55 (D): CA 59.139 59.139 56.989 2.150 RESID 55 (D): CB 40.948 40.948 40.674 0.274 RESID 55 (D): H 8.632 8.632 9.040 -0.408 RESID 56 (K): N 106.363 106.363 114.107 -7.744 RESID 56 (K): C 174.930 174.930 174.988 -0.058 RESID 56 (K): CA 55.870 55.870 56.479 -0.609 RESID 56 (K): CB 35.437 35.437 31.257 4.180 RESID 56 (K): H 7.300 7.300 8.405 -1.105 RESID 57 (W): N 115.784 115.784 122.253 -6.469 RESID 57 (W): C 173.960 173.960 176.175 -2.215 RESID 57 (W): CA 55.957 55.957 56.665 -0.708 RESID 57 (W): CB 35.176 35.176 32.577 2.599 RESID 57 (W): H 6.612 6.612 8.021 -1.409 RESID 58 (G): N 107.657 107.657 106.093 1.564 RESID 58 (G): C 172.720 172.720 172.399 0.321 RESID 58 (G): CA 45.784 45.784 45.732 0.052 RESID 58 (G): H 9.271 9.271 8.782 0.489 RESID 59 (V): N 118.434 118.434 123.356 -4.922 RESID 59 (V): C 172.973 172.973 174.473 -1.500 RESID 59 (V): CA 60.638 60.638 61.844 -1.206 RESID 59 (V): CB 36.036 36.036 33.185 2.851 RESID 59 (V): H 9.080 9.080 8.253 0.827 RESID 60 (E): N 127.915 127.915 128.811 -0.896 RESID 60 (E): C 174.464 174.464 174.605 -0.141 RESID 60 (E): CA 53.751 53.751 54.264 -0.513 RESID 60 (E): CB 36.042 36.042 33.628 2.414 RESID 60 (E): H 9.431 9.431 9.273 0.158 RESID 61 (L): N 127.764 127.764 125.419 2.345 RESID 61 (L): C 174.746 174.746 174.485 0.261 RESID 61 (L): CA 53.991 53.991 54.528 -0.537 RESID 61 (L): CB 46.880 46.880 46.334 0.546 RESID 61 (L): H 8.730 8.730 8.135 0.595 RESID 62 (V): N 126.465 126.465 125.904 0.561 RESID 62 (V): C 174.453 174.453 175.004 -0.551 RESID 62 (V): CA 62.285 62.285 62.435 -0.150 RESID 62 (V): CB 35.086 35.086 32.692 2.394 RESID 62 (V): H 9.068 9.068 8.300 0.768 RESID 63 (A): N 130.444 130.444 128.675 1.769 RESID 63 (A): C 174.030 174.030 174.851 -0.821 RESID 63 (A): CA 51.250 51.250 51.833 -0.583 RESID 63 (A): CB 23.503 23.503 21.897 1.606 RESID 63 (A): H 9.124 9.124 8.622 0.502 RESID 64 (A): N 121.285 121.285 121.748 -0.463 RESID 64 (A): C 176.843 176.843 176.040 0.803 RESID 64 (A): CA 52.170 52.170 52.493 -0.323 RESID 64 (A): CB 23.172 23.172 20.871 2.301 RESID 64 (A): H 7.995 7.995 8.341 -0.346 RESID 65 (T): N 109.734 109.734 118.598 -8.864 RESID 65 (T): C 176.739 176.739 172.974 3.765 RESID 65 (T): CA 61.660 61.660 59.627 2.034 RESID 65 (T): CB 68.341 68.341 70.034 -1.693 RESID 65 (T): H 8.108 8.108 8.421 -0.313 RESID 67 (F): N 123.676 123.676 116.747 6.929 RESID 67 (F): CA 56.849 56.849 57.135 -0.286 RESID 67 (F): H 8.382 8.382 7.978 0.404 RESID 74 (K): C 177.704 177.704 177.249 0.455 RESID 74 (K): CA 56.028 56.028 58.045 -2.017 RESID 74 (K): CB 34.062 34.062 32.492 1.569 RESID 75 (G): N 108.841 108.841 106.123 2.718 RESID 75 (G): C 174.405 174.405 172.570 1.835 RESID 75 (G): CA 46.712 46.712 44.471 2.241 RESID 75 (G): H 8.069 8.069 8.006 0.063 RESID 76 (L): N 120.093 120.093 120.581 -0.488 RESID 76 (L): C 176.997 176.997 176.247 0.750 RESID 76 (L): CA 56.180 56.180 54.203 1.977 RESID 76 (L): CB 45.997 45.997 43.715 2.282 RESID 76 (L): H 7.623 7.623 8.070 -0.447 RESID 79 (G): C 175.675 175.675 174.013 1.662 RESID 79 (G): CA 47.099 47.099 44.294 2.805 RESID 80 (L): N 130.062 130.062 122.169 7.893 RESID 80 (L): C 176.062 176.062 177.020 -0.958 RESID 80 (L): CA 55.404 55.404 55.574 -0.170 RESID 80 (L): CB 43.006 43.006 42.750 0.256 RESID 80 (L): H 9.441 9.441 8.243 1.198 RESID 81 (D): N 124.816 124.816 119.927 4.889 RESID 81 (D): C 178.992 178.992 176.218 2.774 RESID 81 (D): CA 55.769 55.769 54.906 0.863 RESID 81 (D): CB 41.947 41.947 40.271 1.676 RESID 81 (D): H 7.854 7.854 8.296 -0.442 RESID 91 (P): C 175.297 175.297 175.979 -0.682 RESID 91 (P): CA 61.833 61.833 63.078 -1.244 RESID 91 (P): CB 33.531 33.531 32.180 1.351 RESID 92 (A): N 123.521 123.521 127.396 -3.875 RESID 92 (A): C 175.643 175.643 175.658 -0.015 RESID 92 (A): CA 52.675 52.675 51.772 0.903 RESID 92 (A): CB 22.725 22.725 22.452 0.273 RESID 92 (A): H 8.829 8.829 8.376 0.453 RESID 93 (T): N 117.599 117.599 118.768 -1.169 RESID 93 (T): C 171.440 171.440 173.734 -2.294 RESID 93 (T): CA 62.066 62.066 61.845 0.221 RESID 93 (T): CB 72.352 72.352 70.269 2.083 RESID 93 (T): H 8.237 8.237 8.195 0.042 RESID 94 (L): N 129.530 129.530 128.348 1.182 RESID 94 (L): C 174.995 174.995 174.715 0.280 RESID 94 (L): CA 54.194 54.194 53.672 0.522 RESID 94 (L): CB 47.165 47.165 45.779 1.386 RESID 94 (L): H 8.732 8.732 8.464 0.268 RESID 95 (L): N 124.181 124.181 124.272 -0.091 RESID 95 (L): C 175.270 175.270 174.393 0.877 RESID 95 (L): CA 55.533 55.533 55.244 0.289 RESID 95 (L): CB 46.672 46.672 47.316 -0.645 RESID 95 (L): H 9.485 9.485 8.673 0.812 RESID 96 (L): N 123.444 123.444 123.890 -0.446 RESID 96 (L): C 174.997 174.997 175.464 -0.467 RESID 96 (L): CA 55.313 55.313 53.957 1.356 RESID 96 (L): CB 45.148 45.148 43.109 2.039 RESID 96 (L): H 8.836 8.836 9.054 -0.218 RESID 97 (Q): N 121.545 121.545 125.447 -3.902 RESID 97 (Q): C 174.324 174.324 175.136 -0.812 RESID 97 (Q): CA 55.388 55.388 54.152 1.236 RESID 97 (Q): CB 37.524 37.524 30.434 7.090 RESID 97 (Q): H 9.566 9.566 8.685 0.881 RESID 98 (Y): N 122.246 122.246 121.952 0.294 RESID 98 (Y): C 173.409 173.409 174.252 -0.843 RESID 98 (Y): CA 55.655 55.655 54.656 0.999 RESID 98 (Y): CB 43.208 43.208 40.386 2.822 RESID 98 (Y): H 9.053 9.053 8.403 0.650 RESID 99 (Y): N 126.872 126.872 121.264 5.608 RESID 99 (Y): C 175.310 175.310 174.504 0.806 RESID 99 (Y): CA 54.756 54.756 55.545 -0.789 RESID 99 (Y): CB 39.635 39.635 38.112 1.522 RESID 99 (Y): H 8.344 8.344 9.261 -0.917 RESID 100 (P): C 178.304 178.304 176.858 1.446 RESID 100 (P): CA 65.410 65.410 65.255 0.155 RESID 100 (P): CB 33.107 33.107 32.225 0.882 RESID 101 (M): N 114.703 114.703 114.918 -0.215 RESID 101 (M): C 178.218 178.218 176.849 1.369 RESID 101 (M): CA 54.147 54.147 54.994 -0.847 RESID 101 (M): CB 30.956 30.956 34.548 -3.592 RESID 101 (M): H 9.432 9.432 8.098 1.334 RESID 102 (G): N 117.671 117.671 108.005 9.666 RESID 102 (G): C 175.611 175.611 174.325 1.286 RESID 102 (G): CA 47.452 47.452 46.131 1.321 RESID 102 (G): H 8.671 8.671 7.798 0.873 RESID 103 (G): N 111.298 111.298 114.291 -2.993 RESID 103 (G): C 174.054 174.054 173.430 0.624 RESID 103 (G): CA 46.820 46.820 45.059 1.761 RESID 103 (G): H 9.436 9.436 8.695 0.741 RESID 104 (T): N 109.330 109.330 112.601 -3.271 RESID 104 (T): C 174.248 174.248 173.838 0.410 RESID 104 (T): CA 61.454 61.454 60.580 0.874 RESID 104 (T): CB 72.711 72.711 70.043 2.668 RESID 104 (T): H 7.321 7.321 7.716 -0.395 RESID 105 (N): C 175.032 175.032 174.586 0.446 RESID 105 (N): CA 53.413 53.413 53.149 0.264 RESID 105 (N): CB 38.843 38.843 38.148 0.695 RESID 106 (S): N 113.116 113.116 115.598 -2.482 RESID 106 (S): C 175.961 175.961 174.925 1.036 RESID 106 (S): CA 59.289 59.289 58.095 1.194 RESID 106 (S): CB 65.208 65.208 64.189 1.019 RESID 106 (S): H 7.487 7.487 7.289 0.198 RESID 107 (A): N 132.317 132.317 126.224 6.093 RESID 107 (A): C 176.554 176.554 177.454 -0.900 RESID 107 (A): CA 54.999 54.999 53.826 1.173 RESID 107 (A): CB 19.530 19.530 19.189 0.341 RESID 107 (A): H 8.891 8.891 8.487 0.404 RESID 108 (F): N 116.265 116.265 114.040 2.225 RESID 108 (F): C 174.254 174.254 174.016 0.238 RESID 108 (F): CA 56.664 56.664 54.995 1.669 RESID 108 (F): CB 41.235 41.235 40.134 1.101 RESID 108 (F): H 7.592 7.592 7.574 0.018 RESID 109 (Q): N 128.401 128.401 122.929 5.472 RESID 109 (Q): C 172.298 172.298 174.417 -2.119 RESID 109 (Q): CA 52.937 52.937 53.088 -0.151 RESID 109 (Q): CB 29.980 29.980 30.490 -0.510 RESID 109 (Q): H 9.095 9.095 8.496 0.599 RESID 110 (P): C 175.005 175.005 175.793 -0.788 RESID 110 (P): CA 62.224 62.224 63.000 -0.776 RESID 110 (P): CB 34.129 34.129 31.872 2.257 RESID 111 (Y): N 115.731 115.731 119.758 -4.027 RESID 111 (Y): C 173.783 173.783 173.405 0.378 RESID 111 (Y): CA 57.072 57.072 55.267 1.805 RESID 111 (Y): CB 39.435 39.435 40.918 -1.483 RESID 111 (Y): H 8.510 8.510 8.736 -0.226 RESID 112 (G): N 103.737 103.737 106.218 -2.481 RESID 112 (G): C 172.014 172.014 171.935 0.079 RESID 112 (G): CA 44.644 44.644 42.616 2.028 RESID 112 (G): H 8.149 8.149 8.362 -0.213 RESID 113 (G): N 108.372 108.372 108.897 -0.525 RESID 113 (G): C 171.486 171.486 172.693 -1.207 RESID 113 (G): CA 46.840 46.840 43.591 3.249 RESID 113 (G): H 9.028 9.028 8.663 0.365 RESID 114 (L): N 120.469 120.469 123.326 -2.857 RESID 114 (L): C 175.878 175.878 175.050 0.828 RESID 114 (L): CA 54.611 54.611 55.556 -0.945 RESID 114 (L): CB 48.977 48.977 46.533 2.444 RESID 114 (L): H 8.741 8.741 7.861 0.880 RESID 115 (G): N 111.145 111.145 111.593 -0.448 RESID 115 (G): C 171.336 171.336 171.392 -0.056 RESID 115 (G): CA 47.855 47.855 45.866 1.989 RESID 115 (G): H 8.952 8.952 8.810 0.142 RESID 116 (V): N 118.641 118.641 119.321 -0.680 RESID 116 (V): C 172.617 172.617 173.317 -0.700 RESID 116 (V): CA 60.716 60.716 58.373 2.343 RESID 116 (V): CB 37.372 37.372 35.251 2.121 RESID 116 (V): H 8.844 8.844 7.727 1.117 RESID 117 (N): N 123.839 123.839 125.266 -1.427 RESID 117 (N): C 171.105 171.105 173.164 -2.059 RESID 117 (N): CA 52.942 52.942 51.671 1.271 RESID 117 (N): CB 44.578 44.578 40.037 4.541 RESID 117 (N): H 9.647 9.647 7.812 1.835 RESID 118 (Y): N 125.160 125.160 124.898 0.262 RESID 118 (Y): C 174.349 174.349 174.592 -0.243 RESID 118 (Y): CA 56.557 56.557 56.339 0.218 RESID 118 (Y): CB 42.564 42.564 42.270 0.294 RESID 118 (Y): H 8.989 8.989 7.892 1.097 RESID 119 (T): N 124.319 124.319 114.850 9.469 RESID 119 (T): C 171.231 171.231 173.793 -2.562 RESID 119 (T): CA 62.951 62.951 60.780 2.171 RESID 119 (T): CB 72.427 72.427 70.708 1.719 RESID 119 (T): H 8.806 8.806 8.612 0.194 RESID 120 (T): N 119.978 119.978 119.528 0.450 RESID 120 (T): C 171.174 171.174 173.633 -2.459 RESID 120 (T): CA 59.197 59.197 62.106 -2.909 RESID 120 (T): CB 72.088 72.088 69.758 2.330 RESID 120 (T): H 7.559 7.559 8.558 -0.999 RESID 121 (F): C 175.289 175.289 174.304 0.985 RESID 121 (F): CB 44.369 44.369 41.934 2.435 RESID 122 (F): N 117.578 117.578 123.843 -6.265 RESID 122 (F): C 172.555 172.555 175.209 -2.654 RESID 122 (F): CA 56.884 56.884 57.141 -0.257 RESID 122 (F): CB 40.231 40.231 40.154 0.077 RESID 122 (F): H 8.541 8.541 8.540 0.001 RESID 123 (D): N 116.448 116.448 124.131 -7.683 RESID 123 (D): C 175.240 175.240 175.600 -0.360 RESID 123 (D): CA 55.834 55.834 54.245 1.589 RESID 123 (D): CB 39.844 39.844 42.298 -2.454 RESID 123 (D): H 8.940 8.940 8.635 0.305 RESID 124 (E): C 177.545 177.545 176.755 0.790 RESID 124 (E): CA 59.890 59.890 56.804 3.086 RESID 124 (E): CB 29.458 29.458 30.085 -0.627 RESID 125 (D): N 126.424 126.424 119.811 6.613 RESID 125 (D): C 176.191 176.191 175.778 0.413 RESID 125 (D): CA 54.011 54.011 54.315 -0.304 RESID 125 (D): CB 43.549 43.549 41.337 2.212 RESID 125 (D): H 9.100 9.100 8.511 0.589 RESID 126 (L): N 127.990 127.990 120.563 7.427 RESID 126 (L): C 175.808 175.808 175.682 0.126 RESID 126 (L): CA 56.268 56.268 55.071 1.197 RESID 126 (L): CB 44.856 44.856 41.701 3.155 RESID 126 (L): H 8.570 8.570 8.014 0.556 RESID 127 (A): N 124.126 124.126 127.435 -3.309 RESID 127 (A): C 179.833 179.833 177.111 2.722 RESID 127 (A): CA 52.721 52.721 52.496 0.225 RESID 127 (A): CB 20.059 20.059 19.377 0.682 RESID 127 (A): H 7.885 7.885 8.330 -0.445 RESID 129 (N): C 176.927 176.927 175.432 1.495 RESID 129 (N): CB 37.473 37.473 40.617 -3.143 RESID 130 (R): N 117.748 117.748 125.364 -7.616 RESID 130 (R): C 179.430 179.430 177.123 2.307 RESID 130 (R): CA 56.843 56.843 58.772 -1.929 RESID 130 (R): CB 30.326 30.326 30.753 -0.427 RESID 130 (R): H 7.435 7.435 8.815 -1.380 RESID 131 (K): N 122.261 122.261 118.956 3.305 RESID 131 (K): C 180.937 180.937 177.777 3.160 RESID 131 (K): CA 60.461 60.461 58.125 2.336 RESID 131 (K): CB 32.911 32.911 31.851 1.060 RESID 131 (K): H 7.945 7.945 8.221 -0.276 RESID 132 (A): N 122.083 122.083 122.426 -0.343 RESID 132 (A): C 178.748 178.748 179.137 -0.389 RESID 132 (A): CA 55.369 55.369 54.283 1.086 RESID 132 (A): CB 19.129 19.129 18.142 0.987 RESID 132 (A): H 7.770 7.770 7.896 -0.126 RESID 133 (Q): N 116.102 116.102 115.598 0.504 RESID 133 (Q): C 175.525 175.525 177.186 -1.661 RESID 133 (Q): CA 57.098 57.098 55.692 1.406 RESID 133 (Q): CB 30.355 30.355 30.677 -0.322 RESID 133 (Q): H 7.302 7.302 7.887 -0.585 RESID 134 (G): N 104.444 104.444 109.057 -4.613 RESID 134 (G): C 174.460 174.460 174.063 0.397 RESID 134 (G): CA 45.882 45.882 46.156 -0.274 RESID 134 (G): H 7.596 7.596 8.202 -0.606 RESID 135 (F): N 119.775 119.775 119.280 0.495 RESID 135 (F): C 174.922 174.922 175.450 -0.528 RESID 135 (F): CA 58.894 58.894 56.828 2.066 RESID 135 (F): CB 40.291 40.291 41.842 -1.551 RESID 135 (F): H 7.737 7.737 7.724 0.013 RESID 136 (S): N 115.673 115.673 118.778 -3.105 RESID 136 (S): C 174.415 174.415 174.244 0.171 RESID 136 (S): CA 59.679 59.679 59.702 -0.023 RESID 136 (S): CB 66.246 66.246 63.390 2.856 RESID 136 (S): H 8.862 8.862 8.028 0.834 RESID 137 (S): N 114.341 114.341 117.251 -2.910 RESID 137 (S): C 172.164 172.164 173.807 -1.643 RESID 137 (S): CA 58.955 58.955 58.036 0.919 RESID 137 (S): CB 65.592 65.592 64.562 1.030 RESID 137 (S): H 7.912 7.912 8.244 -0.332 RESID 138 (M): N 120.555 120.555 119.828 0.727 RESID 138 (M): C 173.189 173.189 174.662 -1.473 RESID 138 (M): CA 55.879 55.879 55.145 0.734 RESID 138 (M): CB 36.962 36.962 32.957 4.005 RESID 138 (M): H 8.461 8.461 8.437 0.024 RESID 141 (Q): C 176.182 176.182 174.923 1.259 RESID 141 (Q): CB 31.435 31.435 29.382 2.053 RESID 142 (D): N 124.414 124.414 123.743 0.671 RESID 142 (D): C 175.702 175.702 175.427 0.275 RESID 142 (D): CA 56.307 56.307 54.064 2.243 RESID 142 (D): CB 41.738 41.738 41.853 -0.115 RESID 142 (D): H 8.728 8.728 8.959 -0.231 RESID 143 (S): N 114.920 114.920 116.306 -1.386 RESID 143 (S): C 172.289 172.289 172.965 -0.676 RESID 143 (S): CA 57.652 57.652 58.355 -0.703 RESID 143 (S): CB 66.215 66.215 64.365 1.850 RESID 143 (S): H 8.703 8.703 8.267 0.436 RESID 144 (W): N 126.444 126.444 127.036 -0.592 RESID 144 (W): C 177.307 177.307 174.261 3.046 RESID 144 (W): CA 56.875 56.875 57.958 -1.083 RESID 144 (W): CB 33.364 33.364 32.166 1.198 RESID 144 (W): H 8.101 8.101 8.402 -0.301 RESID 145 (G): N 108.757 108.757 111.633 -2.876 RESID 145 (G): C 171.985 171.985 172.550 -0.565 RESID 145 (G): CA 46.548 46.548 44.098 2.450 RESID 145 (G): H 8.889 8.889 7.592 1.297 RESID 146 (L): N 121.579 121.579 117.708 3.871 RESID 146 (L): C 174.909 174.909 175.092 -0.183 RESID 146 (L): CA 56.175 56.175 55.449 0.726 RESID 146 (L): CB 45.163 45.163 41.999 3.164 RESID 146 (L): H 9.035 9.035 8.226 0.809 RESID 147 (A): N 121.342 121.342 120.248 1.094 RESID 147 (A): C 175.588 175.588 176.180 -0.592 RESID 147 (A): CA 50.934 50.934 50.129 0.805 RESID 147 (A): CB 25.105 25.105 22.975 2.130 RESID 147 (A): H 8.123 8.123 8.429 -0.306 RESID 148 (G): N 106.598 106.598 106.459 0.139 RESID 148 (G): C 171.829 171.829 171.566 0.263 RESID 148 (G): CA 44.748 44.748 45.357 -0.609 RESID 148 (G): H 9.216 9.216 7.927 1.289 RESID 149 (E): N 122.775 122.775 121.230 1.545 RESID 149 (E): C 174.078 174.078 174.464 -0.386 RESID 149 (E): CA 55.802 55.802 54.278 1.524 RESID 149 (E): CB 38.415 38.415 34.090 4.325 RESID 149 (E): H 8.493 8.493 7.841 0.652 RESID 150 (L): N 126.310 126.310 122.289 4.021 RESID 150 (L): C 174.309 174.309 174.896 -0.587 RESID 150 (L): CA 54.942 54.942 54.694 0.248 RESID 150 (L): CB 48.491 48.491 45.578 2.913 RESID 150 (L): H 8.580 8.580 7.952 0.628 RESID 151 (G): N 109.909 109.909 112.281 -2.372 RESID 151 (G): C 170.538 170.538 171.672 -1.134 RESID 151 (G): CA 46.620 46.620 46.019 0.601 RESID 151 (G): H 8.115 8.115 7.910 0.205 RESID 152 (F): N 111.012 111.012 114.343 -3.331 RESID 152 (F): C 171.455 171.455 173.309 -1.854 RESID 152 (F): CA 58.712 58.712 55.607 3.105 RESID 152 (F): CB 42.495 42.495 41.878 0.617 RESID 152 (F): H 8.365 8.365 8.613 -0.248 RESID 153 (D): N 119.057 119.057 120.250 -1.193 RESID 153 (D): C 176.522 176.522 175.255 1.267 RESID 153 (D): CA 53.466 53.466 53.540 -0.074 RESID 153 (D): CB 45.097 45.097 43.546 1.551 RESID 153 (D): H 8.014 8.014 8.812 -0.798 RESID 154 (Y): N 123.640 123.640 127.614 -3.974 RESID 154 (Y): C 175.593 175.593 175.300 0.293 RESID 154 (Y): CA 57.888 57.888 56.786 1.102 RESID 154 (Y): CB 42.822 42.822 38.381 4.441 RESID 154 (Y): H 9.744 9.744 8.055 1.689 RESID 155 (M): N 126.409 126.409 122.203 4.206 RESID 155 (M): C 174.938 174.938 175.470 -0.532 RESID 155 (M): CA 55.410 55.410 55.615 -0.205 RESID 155 (M): CB 29.170 29.170 33.256 -4.086 RESID 155 (M): H 8.659 8.659 8.138 0.521 RESID 156 (L): N 125.396 125.396 122.707 2.689 RESID 156 (L): C 177.567 177.567 177.696 -0.129 RESID 156 (L): CA 56.573 56.573 55.372 1.201 RESID 156 (L): CB 43.912 43.912 42.616 1.296 RESID 156 (L): H 9.232 9.232 8.651 0.581 RESID 157 (N): N 114.903 114.903 115.130 -0.227 RESID 157 (N): C 173.568 173.568 175.627 -2.059 RESID 157 (N): CA 53.192 53.192 55.008 -1.816 RESID 157 (N): CB 37.911 37.911 37.174 0.737 RESID 157 (N): H 8.099 8.099 8.182 -0.083 RESID 158 (E): N 114.724 114.724 117.947 -3.223 RESID 158 (E): C 176.032 176.032 177.545 -1.513 RESID 158 (E): CA 60.678 60.678 57.990 2.688 RESID 158 (E): CB 30.515 30.515 30.597 -0.082 RESID 158 (E): H 8.625 8.625 8.648 -0.023 RESID 159 (H): N 111.022 111.022 114.224 -3.202 RESID 159 (H): C 173.158 173.158 173.964 -0.806 RESID 159 (H): CA 57.436 57.436 56.261 1.175 RESID 159 (H): CB 33.392 33.392 32.404 0.988 RESID 159 (H): H 8.201 8.201 8.146 0.055 RESID 160 (A): N 122.967 122.967 120.318 2.649 RESID 160 (A): C 176.212 176.212 175.465 0.747 RESID 160 (A): CA 52.322 52.322 51.581 0.741 RESID 160 (A): CB 22.426 22.426 21.424 1.002 RESID 160 (A): H 8.389 8.389 7.633 0.756 RESID 161 (L): N 116.648 116.648 115.204 1.444 RESID 161 (L): C 174.922 174.922 175.242 -0.320 RESID 161 (L): CA 54.885 54.885 53.809 1.077 RESID 161 (L): CB 46.495 46.495 44.440 2.055 RESID 161 (L): H 8.616 8.616 8.497 0.119 RESID 162 (F): N 121.938 121.938 119.306 2.632 RESID 162 (F): C 171.989 171.989 174.557 -2.568 RESID 162 (F): CA 57.018 57.018 56.998 0.020 RESID 162 (F): CB 44.089 44.089 43.206 0.882 RESID 162 (F): H 9.221 9.221 8.437 0.784 RESID 163 (N): N 127.932 127.932 122.952 4.980 RESID 163 (N): C 171.357 171.357 173.884 -2.527 RESID 163 (N): CA 52.949 52.949 52.847 0.102 RESID 163 (N): CB 47.040 47.040 41.033 6.007 RESID 163 (N): H 7.735 7.735 8.119 -0.384 RESID 164 (M): N 120.121 120.121 123.611 -3.490 RESID 164 (M): C 172.837 172.837 173.653 -0.816 RESID 164 (M): CA 55.914 55.914 54.779 1.135 RESID 164 (M): CB 38.643 38.643 36.240 2.403 RESID 164 (M): H 7.092 7.092 9.182 -2.090 RESID 165 (A): N 120.745 120.745 124.408 -3.663 RESID 165 (A): C 174.047 174.047 174.409 -0.362 RESID 165 (A): CA 52.414 52.414 51.479 0.935 RESID 165 (A): CB 23.143 23.143 22.629 0.514 RESID 165 (A): H 8.370 8.370 8.405 -0.035 RESID 166 (V): N 118.385 118.385 114.747 3.638 RESID 166 (V): C 172.556 172.556 175.105 -2.549 RESID 166 (V): CA 60.628 60.628 59.519 1.109 RESID 166 (V): CB 36.127 36.127 31.562 4.565 RESID 166 (V): H 8.723 8.723 8.233 0.490 RESID 167 (W): N 123.258 123.258 127.647 -4.389 RESID 167 (W): C 174.016 174.016 175.466 -1.450 RESID 167 (W): CA 57.604 57.604 55.425 2.179 RESID 167 (W): CB 33.659 33.659 32.078 1.581 RESID 167 (W): H 9.312 9.312 8.132 1.180 RESID 168 (Y): N 121.455 121.455 120.303 1.152 RESID 168 (Y): C 175.110 175.110 173.343 1.767 RESID 168 (Y): CA 57.186 57.186 58.567 -1.381 RESID 168 (Y): CB 42.440 42.440 42.821 -0.381 RESID 168 (Y): H 8.398 8.398 8.231 0.167 RESID 169 (M): N 124.800 124.800 122.896 1.904 RESID 169 (M): C 172.688 172.688 173.549 -0.861 RESID 169 (M): CA 55.640 55.640 55.059 0.580 RESID 169 (M): CB 34.143 34.143 34.347 -0.204 RESID 169 (M): H 8.131 8.131 8.120 0.011 RESID 170 (D): N 122.780 122.780 122.761 0.019 RESID 170 (D): C 174.864 174.864 174.994 -0.130 RESID 170 (D): CA 54.883 54.883 53.489 1.394 RESID 170 (D): CB 41.678 41.678 43.530 -1.852 RESID 170 (D): H 8.191 8.191 8.069 0.122 RESID 171 (I): N 127.252 127.252 122.967 4.285 RESID 171 (I): C 174.476 174.476 175.192 -0.716 RESID 171 (I): CA 60.943 60.943 60.766 0.178 RESID 171 (I): CB 40.521 40.521 38.956 1.565 RESID 171 (I): H 7.805 7.805 8.113 -0.308 RESID 172 (D): N 129.369 129.369 128.953 0.416 RESID 172 (D): C 174.520 174.520 175.622 -1.102 RESID 172 (D): CA 53.801 53.801 53.130 0.671 RESID 172 (D): CB 43.089 43.089 41.512 1.577 RESID 172 (D): H 8.541 8.541 8.404 0.137 RESID 173 (T): N 118.920 118.920 112.975 5.945 RESID 173 (T): C 172.170 172.170 174.631 -2.461 RESID 173 (T): CA 60.936 60.936 62.297 -1.361 RESID 173 (T): CB 70.002 70.002 69.776 0.226 RESID 173 (T): H 8.814 8.814 8.371 0.443 RESID 176 (S): C 174.672 174.672 175.827 -1.155 RESID 176 (S): CA 58.834 58.834 59.328 -0.494 RESID 176 (S): CB 64.984 64.984 63.535 1.449 RESID 177 (I): N 121.645 121.645 118.298 3.347 RESID 177 (I): C 174.945 174.945 175.450 -0.505 RESID 177 (I): CA 62.346 62.346 61.618 0.728 RESID 177 (I): CB 40.139 40.139 38.067 2.072 RESID 177 (I): H 7.993 7.993 7.760 0.233 RESID 178 (N): N 127.223 127.223 120.421 6.802 RESID 178 (N): C 179.120 179.120 175.423 3.697 RESID 178 (N): CA 55.663 55.663 53.081 2.582 RESID 178 (N): CB 41.919 41.919 38.382 3.537 RESID 178 (N): H 7.882 7.882 7.975 -0.093 RESID 182 (A): N 124.095 124.095 123.180 0.915 RESID 182 (A): C 177.680 177.680 175.125 2.555 RESID 182 (A): CA 54.216 54.216 51.995 2.221 RESID 182 (A): CB 19.769 19.769 20.085 -0.316 RESID 182 (A): H 8.100 8.100 7.682 0.418 RESID 183 (L): N 118.394 118.394 121.590 -3.196 RESID 183 (L): C 177.352 177.352 177.479 -0.127 RESID 183 (L): CA 55.827 55.827 54.898 0.930 RESID 183 (L): CB 43.184 43.184 44.765 -1.581 RESID 183 (L): H 7.854 7.854 8.207 -0.353 RESID 184 (G): N 107.897 107.897 108.906 -1.009 RESID 184 (G): C 174.288 174.288 172.839 1.449 RESID 184 (G): CA 46.676 46.676 45.402 1.274 RESID 184 (G): H 7.883 7.883 8.771 -0.888 RESID 185 (V): N 118.254 118.254 119.659 -1.405 RESID 185 (V): C 175.475 175.475 174.260 1.215 RESID 185 (V): CA 63.048 63.048 60.293 2.755 RESID 185 (V): CB 33.471 33.471 34.063 -0.592 RESID 185 (V): H 7.676 7.676 7.587 0.089 RESID 186 (N): N 121.756 121.756 123.738 -1.982 RESID 186 (N): C 174.724 174.724 174.544 0.180 RESID 186 (N): CA 54.593 54.593 53.613 0.980 RESID 186 (N): CB 39.898 39.898 38.156 1.742 RESID 186 (N): H 8.331 8.331 8.520 -0.189 RESID 187 (K): N 120.959 120.959 123.945 -2.986 RESID 187 (K): C 174.652 174.652 175.096 -0.444 RESID 187 (K): CA 57.198 57.198 56.035 1.163 RESID 187 (K): CB 34.043 34.043 34.756 -0.713 RESID 187 (K): H 8.031 8.031 8.183 -0.152 RESID 189 (K): C 176.088 176.088 175.185 0.903 RESID 189 (K): CA 57.442 57.442 56.243 1.199 RESID 190 (V): N 121.122 121.122 123.362 -2.240 RESID 190 (V): C 175.545 175.545 175.130 0.415 RESID 190 (V): CA 63.121 63.121 62.218 0.903 RESID 190 (V): CB 33.948 33.948 32.804 1.144 RESID 190 (V): H 8.067 8.067 8.304 -0.237 RESID 191 (D): N 124.022 124.022 126.887 -2.865 RESID 191 (D): C 175.710 175.710 175.817 -0.107 RESID 191 (D): CA 55.269 55.269 53.790 1.479 RESID 191 (D): CB 41.978 41.978 42.676 -0.698 RESID 191 (D): H 8.282 8.282 8.371 -0.089 RESID 192 (V): N 118.928 118.928 122.502 -3.574 RESID 192 (V): C 175.433 175.433 175.674 -0.241 RESID 192 (V): CA 62.820 62.820 63.032 -0.212 RESID 192 (V): CB 34.105 34.105 32.668 1.437 RESID 192 (V): H 7.877 7.877 8.254 -0.377 RESID 193 (D): N 124.364 124.364 119.890 4.474 RESID 193 (D): C 176.118 176.118 175.222 0.896 RESID 193 (D): CA 55.211 55.211 55.028 0.183 RESID 193 (D): CB 42.033 42.033 40.353 1.680 RESID 193 (D): H 8.335 8.335 8.282 0.053 RESID 198 (V): N 126.400 126.400 122.195 4.205 RESID 198 (V): C 174.600 174.600 174.981 -0.381 RESID 198 (V): CA 60.440 60.440 61.785 -1.345 RESID 198 (V): CB 35.100 35.100 33.079 2.021 RESID 198 (V): H 8.474 8.474 8.896 -0.422 RESID 199 (Y): N 123.900 123.900 126.814 -2.914 RESID 199 (Y): C 173.600 173.600 174.721 -1.121 RESID 199 (Y): CA 55.510 55.510 57.754 -2.244 RESID 199 (Y): CB 40.630 40.630 40.054 0.576 RESID 199 (Y): H 8.748 8.748 8.654 0.094 RESID 200 (M): N 123.700 123.700 125.842 -2.142 RESID 200 (M): CA 49.420 49.420 53.775 -4.355 RESID 200 (M): H 9.057 9.057 8.275 0.782 RESID 201 (I): C 174.016 174.016 174.299 -0.283 RESID 201 (I): CA 60.474 60.474 58.760 1.714 RESID 201 (I): CB 42.435 42.435 40.965 1.470 RESID 202 (G): N 113.215 113.215 109.866 3.349 RESID 202 (G): C 170.124 170.124 172.100 -1.976 RESID 202 (G): CA 47.560 47.560 44.099 3.461 RESID 202 (G): H 8.646 8.646 8.272 0.374 RESID 203 (F): N 116.782 116.782 116.998 -0.216 RESID 203 (F): C 174.063 174.063 175.397 -1.334 RESID 203 (F): CA 56.451 56.451 56.099 0.353 RESID 203 (F): CB 45.699 45.699 43.308 2.391 RESID 203 (F): H 8.482 8.482 8.474 0.008 RESID 204 (G): N 105.936 105.936 105.808 0.128 RESID 204 (G): C 171.097 171.097 171.739 -0.642 RESID 204 (G): CA 47.474 47.474 45.431 2.042 RESID 204 (G): H 9.003 9.003 8.226 0.777 RESID 205 (Y): N 121.196 121.196 121.008 0.188 RESID 205 (Y): C 172.994 172.994 173.213 -0.219 RESID 205 (Y): CA 57.686 57.686 57.965 -0.279 RESID 205 (Y): CB 45.190 45.190 42.373 2.817 RESID 205 (Y): H 9.413 9.413 8.932 0.481 RESID 206 (K): N 126.788 126.788 126.101 0.687 RESID 206 (K): C 174.161 174.161 175.790 -1.629 RESID 206 (K): CA 55.430 55.430 55.509 -0.079 RESID 206 (K): CB 35.425 35.425 33.658 1.767 RESID 206 (K): H 8.364 8.364 7.908 0.456 RESID 207 (F): N 126.168 126.168 122.712 3.456 RESID 207 (F): C 175.094 175.094 176.269 -1.175 RESID 207 (F): CA 58.690 58.690 58.855 -0.165 RESID 207 (F): CB 41.663 41.663 39.851 1.812 RESID 207 (F): H 9.308 9.308 8.243 1.065 RESID 208 (L): N 123.199 123.199 125.953 -2.754 RESID 208 (L): C 176.580 176.580 175.853 0.727 RESID 208 (L): CA 55.471 55.471 54.007 1.464 RESID 208 (L): CB 44.713 44.713 43.141 1.572 RESID 208 (L): H 8.376 8.376 8.167 0.209 RESID 209 (E): N 121.960 121.960 125.489 -3.529 RESID 209 (E): C 176.226 176.226 175.290 0.936 RESID 209 (E): CA 57.732 57.732 56.054 1.678 RESID 209 (E): CB 31.453 31.453 29.374 2.079 RESID 209 (E): H 8.500 8.500 8.713 -0.213 N HA C CA CB H RESID 3 (K): -2.249 ----- -1.866 0.534 -0.447 0.613 RESID 4 (A): -0.678 ----- -0.155 0.407 -0.459 0.288 RESID 5 (G): 0.456 ----- -0.524 0.172 ----- 0.493 RESID 6 (D): 0.405 ----- -0.631 0.333 -0.035 0.017 RESID 7 (F): -2.098 ----- -0.037 -1.238 3.533 -0.231 RESID 8 (I): 1.206 ----- 0.558 2.731 1.257 1.114 RESID 9 (I): 3.200 ----- -0.223 0.650 1.093 -0.227 RESID 10 (R): 5.008 ----- -0.270 0.105 -2.858 0.147 RESID 11 (G): -0.804 ----- -0.700 1.555 ----- -0.049 RESID 12 (G): 2.255 ----- -0.912 2.203 ----- 0.674 RESID 13 (F): 1.085 ----- 0.079 0.070 -2.058 0.563 RESID 18 (P): ----- ----- 1.000 0.711 0.724 ----- RESID 19 (D): 0.179 ----- -0.765 0.026 0.423 -0.095 RESID 20 (D): 4.331 ----- -0.071 -0.352 1.079 0.244 RESID 21 (S): 2.416 ----- 1.811 2.205 1.182 0.452 RESID 22 (S): -2.174 ----- 2.170 2.202 -0.718 -0.062 RESID 23 (S): 0.247 ----- 0.491 1.956 0.235 -0.319 RESID 24 (D): 2.178 ----- -0.037 0.176 0.516 -0.247 RESID 25 (I): 6.051 ----- 1.323 0.713 3.347 -0.392 RESID 26 (K): 2.359 ----- -0.336 0.656 1.716 0.122 RESID 27 (L): -1.476 ----- 2.120 0.065 2.118 -0.860 RESID 28 (D): -0.476 ----- 0.785 0.752 -1.189 -0.184 RESID 29 (G): -0.692 ----- -0.099 1.802 ----- 0.128 RESID 30 (A): 0.316 ----- -0.051 0.712 0.749 0.079 RESID 31 (K): -0.781 ----- 1.045 1.938 0.574 -0.052 RESID 32 (Q): 0.269 ----- -0.873 1.784 -0.491 -0.451 RESID 33 (R): 3.647 ----- 1.911 0.557 2.854 -0.589 RESID 36 (K): ----- ----- 0.962 1.145 2.482 ----- RESID 37 (A): -0.702 ----- -0.008 1.288 1.400 -0.040 RESID 38 (T): -2.355 ----- -0.307 0.764 1.279 -0.486 RESID 39 (V): 3.716 ----- 0.027 0.908 1.918 0.324 RESID 40 (D): 1.005 ----- -0.295 -0.045 0.812 0.171 RESID 41 (S): 0.204 ----- 0.562 1.195 1.556 -0.310 RESID 42 (D): 1.829 ----- 0.290 1.424 0.763 0.716 RESID 43 (T): ----- ----- 0.847 -1.326 1.899 ----- RESID 44 (Q): 4.091 ----- 1.315 1.725 3.580 0.179 RESID 45 (L): 3.231 ----- -0.249 2.128 0.075 0.062 RESID 46 (G): 2.938 ----- -1.881 0.483 ----- 0.890 RESID 47 (L): 0.446 ----- 0.149 0.261 2.472 0.138 RESID 48 (T): -1.936 ----- -0.968 -0.700 1.289 -0.059 RESID 49 (F): -5.544 ----- 0.068 -2.025 1.426 0.151 RESID 50 (T): 8.091 ----- 0.486 3.333 3.160 0.818 RESID 51 (Y): 3.046 ----- -0.840 0.665 3.484 1.139 RESID 52 (M): 5.033 ----- -0.937 -4.217 -3.634 -0.252 RESID 53 (F): 0.212 ----- -1.898 1.108 -2.263 -1.358 RESID 54 (A): 2.846 ----- -3.220 -1.946 4.021 -0.451 RESID 55 (D): -0.637 ----- -1.090 2.150 0.274 -0.408 RESID 56 (K): -7.744 ----- -0.058 -0.609 4.180 -1.105 RESID 57 (W): -6.469 ----- -2.215 -0.708 2.599 -1.409 RESID 58 (G): 1.564 ----- 0.321 0.052 ----- 0.489 RESID 59 (V): -4.922 ----- -1.500 -1.206 2.851 0.827 RESID 60 (E): -0.896 ----- -0.141 -0.513 2.414 0.158 RESID 61 (L): 2.345 ----- 0.261 -0.537 0.546 0.595 RESID 62 (V): 0.561 ----- -0.551 -0.150 2.394 0.768 RESID 63 (A): 1.769 ----- -0.821 -0.583 1.606 0.502 RESID 64 (A): -0.463 ----- 0.803 -0.323 2.301 -0.346 RESID 65 (T): -8.864 ----- 3.765 2.034 -1.693 -0.313 RESID 67 (F): 6.929 ----- ----- -0.286 ----- 0.404 RESID 74 (K): ----- ----- 0.455 -2.017 1.569 ----- RESID 75 (G): 2.718 ----- 1.835 2.241 ----- 0.063 RESID 76 (L): -0.488 ----- 0.750 1.977 2.282 -0.447 RESID 79 (G): ----- ----- 1.662 2.805 ----- ----- RESID 80 (L): 7.893 ----- -0.958 -0.170 0.256 1.198 RESID 81 (D): 4.889 ----- 2.774 0.863 1.676 -0.442 RESID 91 (P): ----- ----- -0.682 -1.244 1.351 ----- RESID 92 (A): -3.875 ----- -0.015 0.903 0.273 0.453 RESID 93 (T): -1.169 ----- -2.294 0.221 2.083 0.042 RESID 94 (L): 1.182 ----- 0.280 0.522 1.386 0.268 RESID 95 (L): -0.091 ----- 0.877 0.289 -0.645 0.812 RESID 96 (L): -0.446 ----- -0.467 1.356 2.039 -0.218 RESID 97 (Q): -3.902 ----- -0.812 1.236 7.090 0.881 RESID 98 (Y): 0.294 ----- -0.843 0.999 2.822 0.650 RESID 99 (Y): 5.608 ----- 0.806 -0.789 1.522 -0.917 RESID 100 (P): ----- ----- 1.446 0.155 0.882 ----- RESID 101 (M): -0.215 ----- 1.369 -0.847 -3.592 1.334 RESID 102 (G): 9.666 ----- 1.286 1.321 ----- 0.873 RESID 103 (G): -2.993 ----- 0.624 1.761 ----- 0.741 RESID 104 (T): -3.271 ----- 0.410 0.874 2.668 -0.395 RESID 105 (N): ----- ----- 0.446 0.264 0.695 ----- RESID 106 (S): -2.482 ----- 1.036 1.194 1.019 0.198 RESID 107 (A): 6.093 ----- -0.900 1.173 0.341 0.404 RESID 108 (F): 2.225 ----- 0.238 1.669 1.101 0.018 RESID 109 (Q): 5.472 ----- -2.119 -0.151 -0.510 0.599 RESID 110 (P): ----- ----- -0.788 -0.776 2.257 ----- RESID 111 (Y): -4.027 ----- 0.378 1.805 -1.483 -0.226 RESID 112 (G): -2.481 ----- 0.079 2.028 ----- -0.213 RESID 113 (G): -0.525 ----- -1.207 3.249 ----- 0.365 RESID 114 (L): -2.857 ----- 0.828 -0.945 2.444 0.880 RESID 115 (G): -0.448 ----- -0.056 1.989 ----- 0.142 RESID 116 (V): -0.680 ----- -0.700 2.343 2.121 1.117 RESID 117 (N): -1.427 ----- -2.059 1.271 4.541 1.835 RESID 118 (Y): 0.262 ----- -0.243 0.218 0.294 1.097 RESID 119 (T): 9.469 ----- -2.562 2.171 1.719 0.194 RESID 120 (T): 0.450 ----- -2.459 -2.909 2.330 -0.999 RESID 121 (F): ----- ----- 0.985 ----- 2.435 ----- RESID 122 (F): -6.265 ----- -2.654 -0.257 0.077 0.001 RESID 123 (D): -7.683 ----- -0.360 1.589 -2.454 0.305 RESID 124 (E): ----- ----- 0.790 3.086 -0.627 ----- RESID 125 (D): 6.613 ----- 0.413 -0.304 2.212 0.589 RESID 126 (L): 7.427 ----- 0.126 1.197 3.155 0.556 RESID 127 (A): -3.309 ----- 2.722 0.225 0.682 -0.445 RESID 129 (N): ----- ----- 1.495 ----- -3.143 ----- RESID 130 (R): -7.616 ----- 2.307 -1.929 -0.427 -1.380 RESID 131 (K): 3.305 ----- 3.160 2.336 1.060 -0.276 RESID 132 (A): -0.343 ----- -0.389 1.086 0.987 -0.126 RESID 133 (Q): 0.504 ----- -1.661 1.406 -0.322 -0.585 RESID 134 (G): -4.613 ----- 0.397 -0.274 ----- -0.606 RESID 135 (F): 0.495 ----- -0.528 2.066 -1.551 0.013 RESID 136 (S): -3.105 ----- 0.171 -0.023 2.856 0.834 RESID 137 (S): -2.910 ----- -1.643 0.919 1.030 -0.332 RESID 138 (M): 0.727 ----- -1.473 0.734 4.005 0.024 RESID 141 (Q): ----- ----- 1.259 ----- 2.053 ----- RESID 142 (D): 0.671 ----- 0.275 2.243 -0.115 -0.231 RESID 143 (S): -1.386 ----- -0.676 -0.703 1.850 0.436 RESID 144 (W): -0.592 ----- 3.046 -1.083 1.198 -0.301 RESID 145 (G): -2.876 ----- -0.565 2.450 ----- 1.297 RESID 146 (L): 3.871 ----- -0.183 0.726 3.164 0.809 RESID 147 (A): 1.094 ----- -0.592 0.805 2.130 -0.306 RESID 148 (G): 0.139 ----- 0.263 -0.609 ----- 1.289 RESID 149 (E): 1.545 ----- -0.386 1.524 4.325 0.652 RESID 150 (L): 4.021 ----- -0.587 0.248 2.913 0.628 RESID 151 (G): -2.372 ----- -1.134 0.601 ----- 0.205 RESID 152 (F): -3.331 ----- -1.854 3.105 0.617 -0.248 RESID 153 (D): -1.193 ----- 1.267 -0.074 1.551 -0.798 RESID 154 (Y): -3.974 ----- 0.293 1.102 4.441 1.689 RESID 155 (M): 4.206 ----- -0.532 -0.205 -4.086 0.521 RESID 156 (L): 2.689 ----- -0.129 1.201 1.296 0.581 RESID 157 (N): -0.227 ----- -2.059 -1.816 0.737 -0.083 RESID 158 (E): -3.223 ----- -1.513 2.688 -0.082 -0.023 RESID 159 (H): -3.202 ----- -0.806 1.175 0.988 0.055 RESID 160 (A): 2.649 ----- 0.747 0.741 1.002 0.756 RESID 161 (L): 1.444 ----- -0.320 1.077 2.055 0.119 RESID 162 (F): 2.632 ----- -2.568 0.020 0.882 0.784 RESID 163 (N): 4.980 ----- -2.527 0.102 6.007 -0.384 RESID 164 (M): -3.490 ----- -0.816 1.135 2.403 -2.090 RESID 165 (A): -3.663 ----- -0.362 0.935 0.514 -0.035 RESID 166 (V): 3.638 ----- -2.549 1.109 4.565 0.490 RESID 167 (W): -4.389 ----- -1.450 2.179 1.581 1.180 RESID 168 (Y): 1.152 ----- 1.767 -1.381 -0.381 0.167 RESID 169 (M): 1.904 ----- -0.861 0.580 -0.204 0.011 RESID 170 (D): 0.019 ----- -0.130 1.394 -1.852 0.122 RESID 171 (I): 4.285 ----- -0.716 0.178 1.565 -0.308 RESID 172 (D): 0.416 ----- -1.102 0.671 1.577 0.137 RESID 173 (T): 5.945 ----- -2.461 -1.361 0.226 0.443 RESID 176 (S): ----- ----- -1.155 -0.494 1.449 ----- RESID 177 (I): 3.347 ----- -0.505 0.728 2.072 0.233 RESID 178 (N): 6.802 ----- 3.697 2.582 3.537 -0.093 RESID 182 (A): 0.915 ----- 2.555 2.221 -0.316 0.418 RESID 183 (L): -3.196 ----- -0.127 0.930 -1.581 -0.353 RESID 184 (G): -1.009 ----- 1.449 1.274 ----- -0.888 RESID 185 (V): -1.405 ----- 1.215 2.755 -0.592 0.089 RESID 186 (N): -1.982 ----- 0.180 0.980 1.742 -0.189 RESID 187 (K): -2.986 ----- -0.444 1.163 -0.713 -0.152 RESID 189 (K): ----- ----- 0.903 1.199 ----- ----- RESID 190 (V): -2.240 ----- 0.415 0.903 1.144 -0.237 RESID 191 (D): -2.865 ----- -0.107 1.479 -0.698 -0.089 RESID 192 (V): -3.574 ----- -0.241 -0.212 1.437 -0.377 RESID 193 (D): 4.474 ----- 0.896 0.183 1.680 0.053 RESID 198 (V): 4.205 ----- -0.381 -1.345 2.021 -0.422 RESID 199 (Y): -2.914 ----- -1.121 -2.244 0.576 0.094 RESID 200 (M): -2.142 ----- ----- -4.355 ----- 0.782 RESID 201 (I): ----- ----- -0.283 1.714 1.470 ----- RESID 202 (G): 3.349 ----- -1.976 3.461 ----- 0.374 RESID 203 (F): -0.216 ----- -1.334 0.353 2.391 0.008 RESID 204 (G): 0.128 ----- -0.642 2.042 ----- 0.777 RESID 205 (Y): 0.188 ----- -0.219 -0.279 2.817 0.481 RESID 206 (K): 0.687 ----- -1.629 -0.079 1.767 0.456 RESID 207 (F): 3.456 ----- -1.175 -0.165 1.812 1.065 RESID 208 (L): -2.754 ----- 0.727 1.464 1.572 0.209 RESID 209 (E): -3.529 ----- 0.936 1.678 2.079 -0.213 DATA CS_STAT_INFO N RMS: 3.507 ppm Count: 154 Average Difference: -0.336 +/- 3.503 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.287 ppm Count: 169 Average Difference: 0.084 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 168 Average Difference: -0.623 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 2.147 ppm Count: 148 Average Difference: -1.200 +/- 1.786 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 154 Average Difference: -0.139 +/- 0.607 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 173.101 2.292 RESID 2 (H): CA 53.804 53.804 55.746 -1.942 RESID 2 (H): CB 30.780 30.780 31.733 -0.952 RESID 3 (K): N 121.908 121.908 119.804 2.104 RESID 3 (K): C 173.475 173.475 174.558 -1.083 RESID 3 (K): CA 55.027 55.027 56.166 -1.139 RESID 3 (K): CB 35.200 35.200 35.111 0.089 RESID 3 (K): H 8.608 8.608 8.712 -0.104 RESID 4 (A): N 120.771 120.771 121.200 -0.429 RESID 4 (A): C 178.118 178.118 177.798 0.320 RESID 4 (A): CA 53.439 53.439 52.283 1.156 RESID 4 (A): CB 18.049 18.049 19.311 -1.262 RESID 4 (A): H 8.581 8.581 8.095 0.486 RESID 5 (G): N 112.807 112.807 108.962 3.845 RESID 5 (G): C 173.788 173.788 174.302 -0.514 RESID 5 (G): CA 44.820 44.820 45.098 -0.278 RESID 5 (G): H 9.170 9.170 8.538 0.632 RESID 6 (D): N 121.504 121.504 121.177 0.327 RESID 6 (D): C 174.307 174.307 174.472 -0.165 RESID 6 (D): CA 55.818 55.818 56.186 -0.368 RESID 6 (D): CB 41.575 41.575 41.642 -0.067 RESID 6 (D): H 7.619 7.619 7.545 0.074 RESID 7 (F): N 121.212 121.212 122.986 -1.774 RESID 7 (F): C 174.030 174.030 173.437 0.593 RESID 7 (F): CA 56.601 56.601 56.481 0.120 RESID 7 (F): CB 43.076 43.076 41.497 1.579 RESID 7 (F): H 8.285 8.285 8.656 -0.371 RESID 8 (I): N 128.185 128.185 122.607 5.578 RESID 8 (I): C 173.961 173.961 173.765 0.196 RESID 8 (I): CA 61.723 61.723 59.519 2.204 RESID 8 (I): CB 43.669 43.669 41.682 1.987 RESID 8 (I): H 9.245 9.245 8.824 0.421 RESID 9 (I): N 125.624 125.624 122.515 3.109 RESID 9 (I): C 173.731 173.731 174.761 -1.030 RESID 9 (I): CA 60.290 60.290 59.279 1.012 RESID 9 (I): CB 42.091 42.091 39.436 2.655 RESID 9 (I): H 8.628 8.628 8.795 -0.167 RESID 10 (R): N 125.025 125.025 123.130 1.895 RESID 10 (R): C 175.074 175.074 174.182 0.892 RESID 10 (R): CA 54.494 54.494 54.970 -0.476 RESID 10 (R): CB 32.772 32.772 33.148 -0.376 RESID 10 (R): H 9.225 9.225 8.885 0.340 RESID 11 (G): N 106.141 106.141 112.969 -6.828 RESID 11 (G): C 171.959 171.959 172.436 -0.477 RESID 11 (G): CA 45.207 45.207 45.506 -0.299 RESID 11 (G): H 8.885 8.885 8.005 0.880 RESID 12 (G): N 107.818 107.818 108.379 -0.561 RESID 12 (G): C 171.465 171.465 171.762 -0.297 RESID 12 (G): CA 47.313 47.313 44.313 3.000 RESID 12 (G): H 8.433 8.433 7.749 0.684 RESID 13 (F): N 120.233 120.233 118.568 1.665 RESID 13 (F): C 174.056 174.056 175.560 -1.504 RESID 13 (F): CA 57.151 57.151 58.816 -1.665 RESID 13 (F): CB 41.625 41.625 40.267 1.358 RESID 13 (F): H 8.606 8.606 8.648 -0.042 RESID 18 (P): C 176.552 176.552 176.036 0.516 RESID 18 (P): CA 64.091 64.091 63.002 1.089 RESID 18 (P): CB 33.649 33.649 32.970 0.679 RESID 19 (D): N 121.094 121.094 118.604 2.490 RESID 19 (D): C 176.047 176.047 177.405 -1.358 RESID 19 (D): CA 55.274 55.274 54.815 0.459 RESID 19 (D): CB 42.043 42.043 41.455 0.588 RESID 19 (D): H 8.372 8.372 8.297 0.075 RESID 20 (D): N 123.179 123.179 119.441 3.738 RESID 20 (D): C 176.790 176.790 176.548 0.242 RESID 20 (D): CA 55.095 55.095 55.207 -0.112 RESID 20 (D): CB 41.834 41.834 41.052 0.782 RESID 20 (D): H 8.357 8.357 8.352 0.005 RESID 21 (S): N 117.319 117.319 115.015 2.304 RESID 21 (S): C 175.218 175.218 174.626 0.592 RESID 21 (S): CA 60.134 60.134 57.744 2.390 RESID 21 (S): CB 64.701 64.701 62.943 1.758 RESID 21 (S): H 8.398 8.398 8.079 0.319 RESID 22 (S): N 117.994 117.994 116.466 1.528 RESID 22 (S): C 174.877 174.877 174.456 0.421 RESID 22 (S): CA 59.839 59.839 58.282 1.557 RESID 22 (S): CB 64.669 64.669 64.296 0.372 RESID 22 (S): H 8.314 8.314 7.623 0.691 RESID 23 (S): N 117.809 117.809 114.986 2.823 RESID 23 (S): C 174.298 174.298 172.679 1.619 RESID 23 (S): CA 59.629 59.629 57.716 1.913 RESID 23 (S): CB 64.802 64.802 65.063 -0.261 RESID 23 (S): H 8.143 8.143 8.526 -0.383 RESID 24 (D): N 122.829 122.829 121.778 1.051 RESID 24 (D): C 176.250 176.250 176.634 -0.384 RESID 24 (D): CA 55.493 55.493 53.462 2.031 RESID 24 (D): CB 41.841 41.841 42.702 -0.861 RESID 24 (D): H 8.234 8.234 8.444 -0.210 RESID 25 (I): N 120.717 120.717 118.710 2.007 RESID 25 (I): C 176.204 176.204 175.400 0.804 RESID 25 (I): CA 62.556 62.556 61.978 0.577 RESID 25 (I): CB 39.668 39.668 35.996 3.671 RESID 25 (I): H 7.884 7.884 8.621 -0.737 RESID 26 (K): N 124.527 124.527 116.646 7.881 RESID 26 (K): C 176.616 176.616 176.173 0.443 RESID 26 (K): CA 57.192 57.192 56.514 0.678 RESID 26 (K): CB 33.809 33.809 31.521 2.288 RESID 26 (K): H 8.164 8.164 8.191 -0.027 RESID 27 (L): N 123.292 123.292 119.598 3.694 RESID 27 (L): C 177.077 177.077 177.277 -0.200 RESID 27 (L): CA 56.173 56.173 55.648 0.526 RESID 27 (L): CB 43.317 43.317 42.774 0.543 RESID 27 (L): H 8.100 8.100 7.728 0.372 RESID 28 (D): N 121.059 121.059 121.292 -0.233 RESID 28 (D): C 176.929 176.929 175.943 0.986 RESID 28 (D): CA 55.348 55.348 54.016 1.332 RESID 28 (D): CB 42.075 42.075 40.711 1.364 RESID 28 (D): H 8.209 8.209 8.480 -0.271 RESID 29 (G): N 110.032 110.032 111.294 -1.262 RESID 29 (G): C 174.364 174.364 173.008 1.356 RESID 29 (G): CA 46.878 46.878 45.715 1.163 RESID 29 (G): H 8.274 8.274 8.320 -0.046 RESID 30 (A): N 124.102 124.102 125.411 -1.309 RESID 30 (A): C 178.005 178.005 175.920 2.085 RESID 30 (A): CA 53.824 53.824 52.527 1.297 RESID 30 (A): CB 20.127 20.127 19.384 0.743 RESID 30 (A): H 8.085 8.085 8.256 -0.171 RESID 31 (K): N 119.810 119.810 121.357 -1.547 RESID 31 (K): C 176.650 176.650 174.888 1.762 RESID 31 (K): CA 57.472 57.472 56.267 1.205 RESID 31 (K): CB 33.948 33.948 34.059 -0.111 RESID 31 (K): H 8.075 8.075 8.279 -0.204 RESID 32 (Q): N 121.045 121.045 122.823 -1.778 RESID 32 (Q): C 175.862 175.862 175.211 0.651 RESID 32 (Q): CA 56.939 56.939 55.167 1.772 RESID 32 (Q): CB 30.194 30.194 30.431 -0.237 RESID 32 (Q): H 8.182 8.182 8.519 -0.337 RESID 33 (R): N 122.683 122.683 127.066 -4.383 RESID 33 (R): C 176.492 176.492 175.558 0.934 RESID 33 (R): CA 57.082 57.082 55.807 1.275 RESID 33 (R): CB 31.952 31.952 30.057 1.895 RESID 33 (R): H 8.288 8.288 8.688 -0.400 RESID 36 (K): C 176.028 176.028 175.252 0.776 RESID 36 (K): CA 57.223 57.223 56.194 1.029 RESID 36 (K): CB 34.262 34.262 33.847 0.415 RESID 37 (A): N 125.793 125.793 128.790 -2.997 RESID 37 (A): C 177.567 177.567 177.482 0.085 RESID 37 (A): CA 53.568 53.568 52.197 1.371 RESID 37 (A): CB 20.408 20.408 19.676 0.732 RESID 37 (A): H 8.329 8.329 8.639 -0.310 RESID 38 (T): N 113.398 113.398 116.195 -2.797 RESID 38 (T): C 174.556 174.556 175.464 -0.908 RESID 38 (T): CA 62.551 62.551 63.942 -1.391 RESID 38 (T): CB 71.054 71.054 69.135 1.919 RESID 38 (T): H 8.007 8.007 8.536 -0.529 RESID 39 (V): N 120.865 120.865 118.047 2.818 RESID 39 (V): C 175.523 175.523 175.300 0.223 RESID 39 (V): CA 63.100 63.100 63.346 -0.246 RESID 39 (V): CB 34.044 34.044 32.578 1.466 RESID 39 (V): H 8.043 8.043 8.147 -0.104 RESID 40 (D): N 124.053 124.053 119.010 5.043 RESID 40 (D): C 176.132 176.132 176.536 -0.404 RESID 40 (D): CA 55.281 55.281 54.696 0.585 RESID 40 (D): CB 42.219 42.219 43.314 -1.095 RESID 40 (D): H 8.333 8.333 8.643 -0.310 RESID 41 (S): N 115.655 115.655 114.805 0.850 RESID 41 (S): C 174.147 174.147 173.453 0.694 RESID 41 (S): CA 59.367 59.367 58.839 0.528 RESID 41 (S): CB 65.027 65.027 64.117 0.910 RESID 41 (S): H 8.142 8.142 8.517 -0.375 RESID 42 (D): N 123.005 123.005 122.051 0.954 RESID 42 (D): C 176.578 176.578 176.011 0.567 RESID 42 (D): CA 55.439 55.439 54.734 0.705 RESID 42 (D): CB 42.404 42.404 41.849 0.555 RESID 42 (D): H 8.433 8.433 8.469 -0.036 RESID 43 (T): C 176.244 176.244 174.346 1.898 RESID 43 (T): CA 62.772 62.772 62.586 0.186 RESID 43 (T): CB 71.018 71.018 70.170 0.848 RESID 44 (Q): N 123.824 123.824 123.362 0.462 RESID 44 (Q): C 177.061 177.061 174.462 2.599 RESID 44 (Q): CA 57.279 57.279 55.763 1.516 RESID 44 (Q): CB 33.662 33.662 29.575 4.087 RESID 44 (Q): H 8.270 8.270 8.242 0.028 RESID 45 (L): N 122.159 122.159 123.884 -1.725 RESID 45 (L): C 176.419 176.419 175.871 0.548 RESID 45 (L): CA 56.118 56.118 53.774 2.344 RESID 45 (L): CB 42.621 42.621 45.143 -2.522 RESID 45 (L): H 7.940 7.940 8.061 -0.121 RESID 46 (G): N 107.861 107.861 107.643 0.218 RESID 46 (G): C 171.538 171.538 172.116 -0.578 RESID 46 (G): CA 44.775 44.775 44.398 0.377 RESID 46 (G): H 8.566 8.566 7.892 0.674 RESID 47 (L): N 122.959 122.959 125.562 -2.603 RESID 47 (L): C 175.422 175.422 174.610 0.812 RESID 47 (L): CA 54.331 54.331 54.428 -0.097 RESID 47 (L): CB 48.343 48.343 45.605 2.738 RESID 47 (L): H 8.457 8.457 8.413 0.044 RESID 48 (T): N 112.144 112.144 122.374 -10.230 RESID 48 (T): C 172.347 172.347 173.317 -0.970 RESID 48 (T): CA 59.573 59.573 61.502 -1.929 RESID 48 (T): CB 72.843 72.843 71.856 0.987 RESID 48 (T): H 8.814 8.814 8.917 -0.103 RESID 49 (F): N 118.787 118.787 124.237 -5.450 RESID 49 (F): C 174.623 174.623 175.072 -0.449 RESID 49 (F): CA 55.737 55.737 57.527 -1.790 RESID 49 (F): CB 42.986 42.986 40.629 2.357 RESID 49 (F): H 8.455 8.455 8.589 -0.134 RESID 50 (T): N 121.279 121.279 115.929 5.350 RESID 50 (T): C 173.272 173.272 173.044 0.228 RESID 50 (T): CA 63.315 63.315 61.145 2.170 RESID 50 (T): CB 74.327 74.327 71.612 2.715 RESID 50 (T): H 9.372 9.372 8.857 0.515 RESID 51 (Y): N 126.005 126.005 126.124 -0.119 RESID 51 (Y): C 174.837 174.837 174.425 0.412 RESID 51 (Y): CA 56.860 56.860 56.673 0.187 RESID 51 (Y): CB 42.447 42.447 43.557 -1.110 RESID 51 (Y): H 9.157 9.157 8.983 0.174 RESID 52 (M): N 127.601 127.601 123.240 4.361 RESID 52 (M): C 174.466 174.466 174.427 0.039 RESID 52 (M): CA 53.171 53.171 54.991 -1.820 RESID 52 (M): CB 29.467 29.467 36.148 -6.681 RESID 52 (M): H 7.998 7.998 8.101 -0.103 RESID 53 (F): N 123.918 123.918 124.211 -0.293 RESID 53 (F): C 173.685 173.685 174.711 -1.026 RESID 53 (F): CA 57.614 57.614 56.129 1.485 RESID 53 (F): CB 40.111 40.111 43.137 -3.026 RESID 53 (F): H 7.762 7.762 9.375 -1.613 RESID 54 (A): N 125.892 125.892 124.288 1.604 RESID 54 (A): C 174.976 174.976 178.179 -3.203 RESID 54 (A): CA 51.443 51.443 53.419 -1.976 RESID 54 (A): CB 23.534 23.534 18.709 4.825 RESID 54 (A): H 8.396 8.396 7.708 0.688 RESID 55 (D): N 118.951 118.951 119.051 -0.100 RESID 55 (D): C 174.777 174.777 175.550 -0.773 RESID 55 (D): CA 59.139 59.139 56.813 2.326 RESID 55 (D): CB 40.948 40.948 40.596 0.353 RESID 55 (D): H 8.632 8.632 8.799 -0.167 RESID 56 (K): N 106.363 106.363 113.220 -6.857 RESID 56 (K): C 174.930 174.930 175.146 -0.216 RESID 56 (K): CA 55.870 55.870 56.395 -0.525 RESID 56 (K): CB 35.437 35.437 31.537 3.900 RESID 56 (K): H 7.300 7.300 8.296 -0.996 RESID 57 (W): N 115.784 115.784 123.342 -7.558 RESID 57 (W): C 173.960 173.960 175.981 -2.021 RESID 57 (W): CA 55.957 55.957 57.602 -1.645 RESID 57 (W): CB 35.176 35.176 33.073 2.103 RESID 57 (W): H 6.612 6.612 8.180 -1.568 RESID 58 (G): N 107.657 107.657 107.522 0.135 RESID 58 (G): C 172.720 172.720 172.046 0.674 RESID 58 (G): CA 45.784 45.784 45.008 0.776 RESID 58 (G): H 9.271 9.271 8.331 0.940 RESID 59 (V): N 118.434 118.434 121.992 -3.558 RESID 59 (V): C 172.973 172.973 174.368 -1.395 RESID 59 (V): CA 60.638 60.638 60.184 0.454 RESID 59 (V): CB 36.036 36.036 34.125 1.911 RESID 59 (V): H 9.080 9.080 7.743 1.337 RESID 60 (E): N 127.915 127.915 126.046 1.869 RESID 60 (E): C 174.464 174.464 174.455 0.009 RESID 60 (E): CA 53.751 53.751 54.383 -0.631 RESID 60 (E): CB 36.042 36.042 34.290 1.752 RESID 60 (E): H 9.431 9.431 9.098 0.333 RESID 61 (L): N 127.764 127.764 126.437 1.327 RESID 61 (L): C 174.746 174.746 175.175 -0.429 RESID 61 (L): CA 53.991 53.991 53.792 0.199 RESID 61 (L): CB 46.880 46.880 45.840 1.040 RESID 61 (L): H 8.730 8.730 8.205 0.525 RESID 62 (V): N 126.465 126.465 124.023 2.442 RESID 62 (V): C 174.453 174.453 175.070 -0.617 RESID 62 (V): CA 62.285 62.285 61.716 0.569 RESID 62 (V): CB 35.086 35.086 32.313 2.773 RESID 62 (V): H 9.068 9.068 8.411 0.657 RESID 63 (A): N 130.444 130.444 128.146 2.298 RESID 63 (A): C 174.030 174.030 174.486 -0.456 RESID 63 (A): CA 51.250 51.250 51.653 -0.403 RESID 63 (A): CB 23.503 23.503 22.233 1.270 RESID 63 (A): H 9.124 9.124 8.875 0.249 RESID 64 (A): N 121.285 121.285 121.166 0.119 RESID 64 (A): C 176.843 176.843 176.658 0.185 RESID 64 (A): CA 52.170 52.170 51.600 0.570 RESID 64 (A): CB 23.172 23.172 20.758 2.414 RESID 64 (A): H 7.995 7.995 8.302 -0.307 RESID 65 (T): N 109.734 109.734 119.211 -9.477 RESID 65 (T): C 176.739 176.739 172.569 4.170 RESID 65 (T): CA 61.660 61.660 60.271 1.389 RESID 65 (T): CB 68.341 68.341 69.278 -0.936 RESID 65 (T): H 8.108 8.108 8.382 -0.274 RESID 67 (F): N 123.676 123.676 122.999 0.677 RESID 67 (F): CA 56.849 56.849 56.975 -0.126 RESID 67 (F): H 8.382 8.382 8.559 -0.177 RESID 74 (K): C 177.704 177.704 176.720 0.984 RESID 74 (K): CA 56.028 56.028 55.931 0.097 RESID 74 (K): CB 34.062 34.062 33.875 0.187 RESID 75 (G): N 108.841 108.841 108.655 0.186 RESID 75 (G): C 174.405 174.405 174.051 0.354 RESID 75 (G): CA 46.712 46.712 45.428 1.284 RESID 75 (G): H 8.069 8.069 8.194 -0.125 RESID 76 (L): N 120.093 120.093 120.596 -0.503 RESID 76 (L): C 176.997 176.997 178.206 -1.209 RESID 76 (L): CA 56.180 56.180 56.037 0.143 RESID 76 (L): CB 45.997 45.997 42.358 3.639 RESID 76 (L): H 7.623 7.623 8.088 -0.465 RESID 79 (G): C 175.675 175.675 173.339 2.336 RESID 79 (G): CA 47.099 47.099 45.116 1.983 RESID 80 (L): N 130.062 130.062 122.285 7.777 RESID 80 (L): C 176.062 176.062 175.721 0.341 RESID 80 (L): CA 55.404 55.404 53.823 1.581 RESID 80 (L): CB 43.006 43.006 44.017 -1.011 RESID 80 (L): H 9.441 9.441 7.879 1.562 RESID 81 (D): N 124.816 124.816 121.632 3.184 RESID 81 (D): C 178.992 178.992 176.800 2.192 RESID 81 (D): CA 55.769 55.769 54.174 1.595 RESID 81 (D): CB 41.947 41.947 41.674 0.273 RESID 81 (D): H 7.854 7.854 8.500 -0.646 RESID 91 (P): C 175.297 175.297 176.147 -0.850 RESID 91 (P): CA 61.833 61.833 62.505 -0.672 RESID 91 (P): CB 33.531 33.531 32.069 1.462 RESID 92 (A): N 123.521 123.521 129.165 -5.644 RESID 92 (A): C 175.643 175.643 176.634 -0.991 RESID 92 (A): CA 52.675 52.675 50.858 1.817 RESID 92 (A): CB 22.725 22.725 19.992 2.733 RESID 92 (A): H 8.829 8.829 8.291 0.538 RESID 93 (T): N 117.599 117.599 122.433 -4.834 RESID 93 (T): C 171.440 171.440 173.402 -1.962 RESID 93 (T): CA 62.066 62.066 62.553 -0.487 RESID 93 (T): CB 72.352 72.352 70.351 2.001 RESID 93 (T): H 8.237 8.237 8.141 0.096 RESID 94 (L): N 129.530 129.530 130.326 -0.796 RESID 94 (L): C 174.995 174.995 174.087 0.908 RESID 94 (L): CA 54.194 54.194 53.611 0.583 RESID 94 (L): CB 47.165 47.165 45.268 1.897 RESID 94 (L): H 8.732 8.732 8.550 0.182 RESID 95 (L): N 124.181 124.181 122.709 1.472 RESID 95 (L): C 175.270 175.270 173.923 1.347 RESID 95 (L): CA 55.533 55.533 53.719 1.814 RESID 95 (L): CB 46.672 46.672 45.914 0.758 RESID 95 (L): H 9.485 9.485 9.029 0.456 RESID 96 (L): N 123.444 123.444 116.563 6.881 RESID 96 (L): C 174.997 174.997 175.599 -0.602 RESID 96 (L): CA 55.313 55.313 52.849 2.464 RESID 96 (L): CB 45.148 45.148 43.086 2.062 RESID 96 (L): H 8.836 8.836 8.769 0.067 RESID 97 (Q): N 121.545 121.545 120.111 1.434 RESID 97 (Q): C 174.324 174.324 173.667 0.657 RESID 97 (Q): CA 55.388 55.388 53.323 2.065 RESID 97 (Q): CB 37.524 37.524 31.614 5.910 RESID 97 (Q): H 9.566 9.566 8.471 1.095 RESID 98 (Y): N 122.246 122.246 117.774 4.472 RESID 98 (Y): C 173.409 173.409 175.912 -2.503 RESID 98 (Y): CA 55.655 55.655 54.620 1.035 RESID 98 (Y): CB 43.208 43.208 40.907 2.301 RESID 98 (Y): H 9.053 9.053 8.668 0.385 RESID 99 (Y): N 126.872 126.872 121.715 5.157 RESID 99 (Y): C 175.310 175.310 175.508 -0.198 RESID 99 (Y): CA 54.756 54.756 55.329 -0.573 RESID 99 (Y): CB 39.635 39.635 37.936 1.699 RESID 99 (Y): H 8.344 8.344 9.118 -0.774 RESID 100 (P): C 178.304 178.304 177.516 0.788 RESID 100 (P): CA 65.410 65.410 64.998 0.412 RESID 100 (P): CB 33.107 33.107 32.573 0.534 RESID 101 (M): N 114.703 114.703 117.457 -2.754 RESID 101 (M): C 178.218 178.218 174.667 3.551 RESID 101 (M): CA 54.147 54.147 54.644 -0.497 RESID 101 (M): CB 30.956 30.956 33.630 -2.675 RESID 101 (M): H 9.432 9.432 7.839 1.593 RESID 102 (G): N 117.671 117.671 107.921 9.750 RESID 102 (G): C 175.611 175.611 173.697 1.914 RESID 102 (G): CA 47.452 47.452 44.837 2.615 RESID 102 (G): H 8.671 8.671 7.441 1.230 RESID 103 (G): N 111.298 111.298 112.848 -1.550 RESID 103 (G): C 174.054 174.054 173.090 0.964 RESID 103 (G): CA 46.820 46.820 45.071 1.750 RESID 103 (G): H 9.436 9.436 8.255 1.181 RESID 104 (T): N 109.330 109.330 113.024 -3.694 RESID 104 (T): C 174.248 174.248 173.238 1.010 RESID 104 (T): CA 61.454 61.454 60.147 1.307 RESID 104 (T): CB 72.711 72.711 71.061 1.650 RESID 104 (T): H 7.321 7.321 7.598 -0.277 RESID 105 (N): C 175.032 175.032 175.148 -0.116 RESID 105 (N): CA 53.413 53.413 53.461 -0.048 RESID 105 (N): CB 38.843 38.843 37.980 0.863 RESID 106 (S): N 113.116 113.116 113.582 -0.466 RESID 106 (S): C 175.961 175.961 174.647 1.314 RESID 106 (S): CA 59.289 59.289 58.600 0.689 RESID 106 (S): CB 65.208 65.208 63.900 1.308 RESID 106 (S): H 7.487 7.487 7.757 -0.270 RESID 107 (A): N 132.317 132.317 123.406 8.911 RESID 107 (A): C 176.554 176.554 176.364 0.190 RESID 107 (A): CA 54.999 54.999 52.623 2.376 RESID 107 (A): CB 19.530 19.530 19.891 -0.361 RESID 107 (A): H 8.891 8.891 8.801 0.090 RESID 108 (F): N 116.265 116.265 117.323 -1.058 RESID 108 (F): C 174.254 174.254 175.579 -1.325 RESID 108 (F): CA 56.664 56.664 55.852 0.812 RESID 108 (F): CB 41.235 41.235 40.400 0.835 RESID 108 (F): H 7.592 7.592 7.941 -0.349 RESID 109 (Q): N 128.401 128.401 121.970 6.431 RESID 109 (Q): C 172.298 172.298 174.155 -1.857 RESID 109 (Q): CA 52.937 52.937 53.311 -0.374 RESID 109 (Q): CB 29.980 29.980 30.294 -0.314 RESID 109 (Q): H 9.095 9.095 8.605 0.490 RESID 110 (P): C 175.005 175.005 175.838 -0.833 RESID 110 (P): CA 62.224 62.224 62.798 -0.574 RESID 110 (P): CB 34.129 34.129 32.158 1.971 RESID 111 (Y): N 115.731 115.731 120.223 -4.492 RESID 111 (Y): C 173.783 173.783 173.889 -0.106 RESID 111 (Y): CA 57.072 57.072 55.119 1.953 RESID 111 (Y): CB 39.435 39.435 41.755 -2.320 RESID 111 (Y): H 8.510 8.510 8.712 -0.202 RESID 112 (G): N 103.737 103.737 105.819 -2.082 RESID 112 (G): C 172.014 172.014 172.389 -0.375 RESID 112 (G): CA 44.644 44.644 44.800 -0.156 RESID 112 (G): H 8.149 8.149 8.522 -0.373 RESID 113 (G): N 108.372 108.372 108.596 -0.224 RESID 113 (G): C 171.486 171.486 171.847 -0.361 RESID 113 (G): CA 46.840 46.840 45.617 1.223 RESID 113 (G): H 9.028 9.028 8.343 0.685 RESID 114 (L): N 120.469 120.469 114.802 5.667 RESID 114 (L): C 175.878 175.878 174.876 1.002 RESID 114 (L): CA 54.611 54.611 53.005 1.606 RESID 114 (L): CB 48.977 48.977 44.473 4.504 RESID 114 (L): H 8.741 8.741 7.593 1.148 RESID 115 (G): N 111.145 111.145 105.406 5.739 RESID 115 (G): C 171.336 171.336 171.911 -0.575 RESID 115 (G): CA 47.855 47.855 45.732 2.123 RESID 115 (G): H 8.952 8.952 7.861 1.091 RESID 116 (V): N 118.641 118.641 114.654 3.987 RESID 116 (V): C 172.617 172.617 174.286 -1.669 RESID 116 (V): CA 60.716 60.716 59.274 1.442 RESID 116 (V): CB 37.372 37.372 35.363 2.009 RESID 116 (V): H 8.844 8.844 8.808 0.036 RESID 117 (N): N 123.839 123.839 120.591 3.248 RESID 117 (N): C 171.105 171.105 173.598 -2.493 RESID 117 (N): CA 52.942 52.942 51.981 0.961 RESID 117 (N): CB 44.578 44.578 42.570 2.008 RESID 117 (N): H 9.647 9.647 8.458 1.189 RESID 118 (Y): N 125.160 125.160 124.642 0.518 RESID 118 (Y): C 174.349 174.349 173.876 0.473 RESID 118 (Y): CA 56.557 56.557 57.426 -0.869 RESID 118 (Y): CB 42.564 42.564 42.652 -0.088 RESID 118 (Y): H 8.989 8.989 8.091 0.898 RESID 119 (T): N 124.319 124.319 118.715 5.604 RESID 119 (T): C 171.231 171.231 173.484 -2.253 RESID 119 (T): CA 62.951 62.951 60.739 2.212 RESID 119 (T): CB 72.427 72.427 69.484 2.943 RESID 119 (T): H 8.806 8.806 7.608 1.198 RESID 120 (T): N 119.978 119.978 120.593 -0.615 RESID 120 (T): C 171.174 171.174 173.167 -1.993 RESID 120 (T): CA 59.197 59.197 62.057 -2.860 RESID 120 (T): CB 72.088 72.088 69.499 2.589 RESID 120 (T): H 7.559 7.559 8.536 -0.977 RESID 121 (F): C 175.289 175.289 174.344 0.945 RESID 121 (F): CB 44.369 44.369 42.094 2.275 RESID 122 (F): N 117.578 117.578 121.416 -3.838 RESID 122 (F): C 172.555 172.555 175.127 -2.572 RESID 122 (F): CA 56.884 56.884 57.174 -0.290 RESID 122 (F): CB 40.231 40.231 40.427 -0.196 RESID 122 (F): H 8.541 8.541 8.185 0.356 RESID 123 (D): N 116.448 116.448 120.400 -3.952 RESID 123 (D): C 175.240 175.240 176.212 -0.972 RESID 123 (D): CA 55.834 55.834 54.524 1.310 RESID 123 (D): CB 39.844 39.844 42.060 -2.216 RESID 123 (D): H 8.940 8.940 8.782 0.158 RESID 124 (E): C 177.545 177.545 176.291 1.254 RESID 124 (E): CA 59.890 59.890 58.147 1.743 RESID 124 (E): CB 29.458 29.458 29.439 0.019 RESID 125 (D): N 126.424 126.424 118.214 8.210 RESID 125 (D): C 176.191 176.191 175.319 0.872 RESID 125 (D): CA 54.011 54.011 52.954 1.057 RESID 125 (D): CB 43.549 43.549 40.032 3.517 RESID 125 (D): H 9.100 9.100 8.523 0.577 RESID 126 (L): N 127.990 127.990 121.581 6.409 RESID 126 (L): C 175.808 175.808 176.427 -0.619 RESID 126 (L): CA 56.268 56.268 54.891 1.377 RESID 126 (L): CB 44.856 44.856 43.041 1.815 RESID 126 (L): H 8.570 8.570 7.402 1.168 RESID 127 (A): N 124.126 124.126 124.697 -0.571 RESID 127 (A): C 179.833 179.833 176.444 3.389 RESID 127 (A): CA 52.721 52.721 51.641 1.080 RESID 127 (A): CB 20.059 20.059 19.708 0.351 RESID 127 (A): H 7.885 7.885 8.229 -0.344 RESID 129 (N): C 176.927 176.927 176.195 0.732 RESID 129 (N): CB 37.473 37.473 39.183 -1.710 RESID 130 (R): N 117.748 117.748 125.758 -8.010 RESID 130 (R): C 179.430 179.430 177.642 1.788 RESID 130 (R): CA 56.843 56.843 58.833 -1.990 RESID 130 (R): CB 30.326 30.326 30.555 -0.229 RESID 130 (R): H 7.435 7.435 8.910 -1.475 RESID 131 (K): N 122.261 122.261 118.828 3.433 RESID 131 (K): C 180.937 180.937 177.893 3.044 RESID 131 (K): CA 60.461 60.461 58.759 1.702 RESID 131 (K): CB 32.911 32.911 31.958 0.953 RESID 131 (K): H 7.945 7.945 8.343 -0.398 RESID 132 (A): N 122.083 122.083 121.488 0.595 RESID 132 (A): C 178.748 178.748 179.396 -0.648 RESID 132 (A): CA 55.369 55.369 54.201 1.168 RESID 132 (A): CB 19.129 19.129 17.902 1.227 RESID 132 (A): H 7.770 7.770 8.138 -0.368 RESID 133 (Q): N 116.102 116.102 118.150 -2.048 RESID 133 (Q): C 175.525 175.525 176.133 -0.608 RESID 133 (Q): CA 57.098 57.098 56.498 0.600 RESID 133 (Q): CB 30.355 30.355 29.321 1.034 RESID 133 (Q): H 7.302 7.302 7.972 -0.670 RESID 134 (G): N 104.444 104.444 105.546 -1.102 RESID 134 (G): C 174.460 174.460 174.037 0.423 RESID 134 (G): CA 45.882 45.882 44.415 1.467 RESID 134 (G): H 7.596 7.596 7.454 0.142 RESID 135 (F): N 119.775 119.775 121.416 -1.641 RESID 135 (F): C 174.922 174.922 175.106 -0.184 RESID 135 (F): CA 58.894 58.894 58.248 0.646 RESID 135 (F): CB 40.291 40.291 38.854 1.437 RESID 135 (F): H 7.737 7.737 7.687 0.050 RESID 136 (S): N 115.673 115.673 120.821 -5.148 RESID 136 (S): C 174.415 174.415 173.654 0.761 RESID 136 (S): CA 59.679 59.679 58.285 1.394 RESID 136 (S): CB 66.246 66.246 64.686 1.560 RESID 136 (S): H 8.862 8.862 8.837 0.025 RESID 137 (S): N 114.341 114.341 116.420 -2.079 RESID 137 (S): C 172.164 172.164 174.245 -2.081 RESID 137 (S): CA 58.955 58.955 58.242 0.713 RESID 137 (S): CB 65.592 65.592 64.394 1.198 RESID 137 (S): H 7.912 7.912 8.140 -0.228 RESID 138 (M): N 120.555 120.555 119.335 1.220 RESID 138 (M): C 173.189 173.189 174.793 -1.604 RESID 138 (M): CA 55.879 55.879 56.010 -0.130 RESID 138 (M): CB 36.962 36.962 32.122 4.840 RESID 138 (M): H 8.461 8.461 8.763 -0.302 RESID 141 (Q): C 176.182 176.182 174.939 1.243 RESID 141 (Q): CB 31.435 31.435 29.614 1.821 RESID 142 (D): N 124.414 124.414 120.743 3.671 RESID 142 (D): C 175.702 175.702 174.271 1.431 RESID 142 (D): CA 56.307 56.307 54.240 2.067 RESID 142 (D): CB 41.738 41.738 40.673 1.065 RESID 142 (D): H 8.728 8.728 8.526 0.202 RESID 143 (S): N 114.920 114.920 117.602 -2.682 RESID 143 (S): C 172.289 172.289 172.067 0.222 RESID 143 (S): CA 57.652 57.652 57.662 -0.010 RESID 143 (S): CB 66.215 66.215 65.117 1.098 RESID 143 (S): H 8.703 8.703 8.049 0.654 RESID 144 (W): N 126.444 126.444 122.285 4.159 RESID 144 (W): C 177.307 177.307 176.037 1.270 RESID 144 (W): CA 56.875 56.875 56.851 0.024 RESID 144 (W): CB 33.364 33.364 33.195 0.169 RESID 144 (W): H 8.101 8.101 8.582 -0.481 RESID 145 (G): N 108.757 108.757 110.464 -1.707 RESID 145 (G): C 171.985 171.985 172.870 -0.885 RESID 145 (G): CA 46.548 46.548 43.782 2.766 RESID 145 (G): H 8.889 8.889 8.421 0.468 RESID 146 (L): N 121.579 121.579 125.822 -4.243 RESID 146 (L): C 174.909 174.909 177.029 -2.120 RESID 146 (L): CA 56.175 56.175 55.257 0.918 RESID 146 (L): CB 45.163 45.163 41.526 3.637 RESID 146 (L): H 9.035 9.035 8.760 0.275 RESID 147 (A): N 121.342 121.342 128.366 -7.024 RESID 147 (A): C 175.588 175.588 176.453 -0.865 RESID 147 (A): CA 50.934 50.934 49.711 1.224 RESID 147 (A): CB 25.105 25.105 22.496 2.609 RESID 147 (A): H 8.123 8.123 8.534 -0.411 RESID 148 (G): N 106.598 106.598 105.316 1.282 RESID 148 (G): C 171.829 171.829 172.688 -0.859 RESID 148 (G): CA 44.748 44.748 44.158 0.590 RESID 148 (G): H 9.216 9.216 7.819 1.397 RESID 149 (E): N 122.775 122.775 122.004 0.771 RESID 149 (E): C 174.078 174.078 174.543 -0.465 RESID 149 (E): CA 55.802 55.802 55.806 -0.004 RESID 149 (E): CB 38.415 38.415 33.669 4.745 RESID 149 (E): H 8.493 8.493 8.186 0.307 RESID 150 (L): N 126.310 126.310 121.254 5.056 RESID 150 (L): C 174.309 174.309 174.436 -0.127 RESID 150 (L): CA 54.942 54.942 54.056 0.886 RESID 150 (L): CB 48.491 48.491 44.928 3.563 RESID 150 (L): H 8.580 8.580 8.078 0.502 RESID 151 (G): N 109.909 109.909 108.006 1.903 RESID 151 (G): C 170.538 170.538 171.576 -1.038 RESID 151 (G): CA 46.620 46.620 45.703 0.917 RESID 151 (G): H 8.115 8.115 7.943 0.172 RESID 152 (F): N 111.012 111.012 114.176 -3.164 RESID 152 (F): C 171.455 171.455 173.222 -1.767 RESID 152 (F): CA 58.712 58.712 55.404 3.308 RESID 152 (F): CB 42.495 42.495 42.009 0.486 RESID 152 (F): H 8.365 8.365 7.860 0.505 RESID 153 (D): N 119.057 119.057 120.078 -1.021 RESID 153 (D): C 176.522 176.522 174.423 2.099 RESID 153 (D): CA 53.466 53.466 53.896 -0.430 RESID 153 (D): CB 45.097 45.097 44.187 0.910 RESID 153 (D): H 8.014 8.014 8.105 -0.091 RESID 154 (Y): N 123.640 123.640 125.466 -1.826 RESID 154 (Y): C 175.593 175.593 174.546 1.047 RESID 154 (Y): CA 57.888 57.888 56.505 1.383 RESID 154 (Y): CB 42.822 42.822 38.884 3.938 RESID 154 (Y): H 9.744 9.744 8.840 0.904 RESID 155 (M): N 126.409 126.409 121.739 4.670 RESID 155 (M): C 174.938 174.938 174.844 0.094 RESID 155 (M): CA 55.410 55.410 55.858 -0.448 RESID 155 (M): CB 29.170 29.170 33.349 -4.179 RESID 155 (M): H 8.659 8.659 8.008 0.651 RESID 156 (L): N 125.396 125.396 121.762 3.634 RESID 156 (L): C 177.567 177.567 177.620 -0.053 RESID 156 (L): CA 56.573 56.573 55.247 1.326 RESID 156 (L): CB 43.912 43.912 43.159 0.753 RESID 156 (L): H 9.232 9.232 8.266 0.966 RESID 157 (N): N 114.903 114.903 115.193 -0.290 RESID 157 (N): C 173.568 173.568 175.700 -2.132 RESID 157 (N): CA 53.192 53.192 55.039 -1.847 RESID 157 (N): CB 37.911 37.911 36.608 1.304 RESID 157 (N): H 8.099 8.099 8.047 0.052 RESID 158 (E): N 114.724 114.724 118.603 -3.879 RESID 158 (E): C 176.032 176.032 177.615 -1.583 RESID 158 (E): CA 60.678 60.678 58.078 2.600 RESID 158 (E): CB 30.515 30.515 30.459 0.056 RESID 158 (E): H 8.625 8.625 8.467 0.158 RESID 159 (H): N 111.022 111.022 115.320 -4.298 RESID 159 (H): C 173.158 173.158 173.674 -0.516 RESID 159 (H): CA 57.436 57.436 56.742 0.694 RESID 159 (H): CB 33.392 33.392 31.980 1.411 RESID 159 (H): H 8.201 8.201 8.255 -0.054 RESID 160 (A): N 122.967 122.967 120.264 2.703 RESID 160 (A): C 176.212 176.212 175.052 1.160 RESID 160 (A): CA 52.322 52.322 51.660 0.662 RESID 160 (A): CB 22.426 22.426 21.120 1.306 RESID 160 (A): H 8.389 8.389 7.657 0.732 RESID 161 (L): N 116.648 116.648 117.971 -1.323 RESID 161 (L): C 174.922 174.922 175.894 -0.972 RESID 161 (L): CA 54.885 54.885 53.839 1.046 RESID 161 (L): CB 46.495 46.495 44.528 1.967 RESID 161 (L): H 8.616 8.616 7.761 0.855 RESID 162 (F): N 121.938 121.938 121.348 0.590 RESID 162 (F): C 171.989 171.989 174.005 -2.016 RESID 162 (F): CA 57.018 57.018 56.983 0.035 RESID 162 (F): CB 44.089 44.089 42.630 1.459 RESID 162 (F): H 9.221 9.221 8.446 0.775 RESID 163 (N): N 127.932 127.932 123.640 4.292 RESID 163 (N): C 171.357 171.357 172.552 -1.195 RESID 163 (N): CA 52.949 52.949 52.667 0.282 RESID 163 (N): CB 47.040 47.040 42.564 4.476 RESID 163 (N): H 7.735 7.735 7.655 0.080 RESID 164 (M): N 120.121 120.121 122.898 -2.777 RESID 164 (M): C 172.837 172.837 172.759 0.078 RESID 164 (M): CA 55.914 55.914 55.190 0.724 RESID 164 (M): CB 38.643 38.643 36.620 2.022 RESID 164 (M): H 7.092 7.092 8.337 -1.245 RESID 165 (A): N 120.745 120.745 123.367 -2.622 RESID 165 (A): C 174.047 174.047 174.911 -0.864 RESID 165 (A): CA 52.414 52.414 51.335 1.079 RESID 165 (A): CB 23.143 23.143 21.608 1.535 RESID 165 (A): H 8.370 8.370 8.310 0.060 RESID 166 (V): N 118.385 118.385 118.882 -0.497 RESID 166 (V): C 172.556 172.556 174.678 -2.122 RESID 166 (V): CA 60.628 60.628 60.590 0.038 RESID 166 (V): CB 36.127 36.127 33.424 2.703 RESID 166 (V): H 8.723 8.723 8.811 -0.088 RESID 167 (W): N 123.258 123.258 128.261 -5.003 RESID 167 (W): C 174.016 174.016 175.227 -1.211 RESID 167 (W): CA 57.604 57.604 55.184 2.420 RESID 167 (W): CB 33.659 33.659 29.349 4.310 RESID 167 (W): H 9.312 9.312 8.278 1.034 RESID 168 (Y): N 121.455 121.455 127.669 -6.214 RESID 168 (Y): C 175.110 175.110 176.138 -1.028 RESID 168 (Y): CA 57.186 57.186 57.925 -0.739 RESID 168 (Y): CB 42.440 42.440 40.789 1.651 RESID 168 (Y): H 8.398 8.398 8.113 0.285 RESID 169 (M): N 124.800 124.800 122.848 1.952 RESID 169 (M): C 172.688 172.688 175.274 -2.586 RESID 169 (M): CA 55.640 55.640 55.527 0.113 RESID 169 (M): CB 34.143 34.143 33.210 0.933 RESID 169 (M): H 8.131 8.131 7.432 0.699 RESID 170 (D): N 122.780 122.780 119.191 3.589 RESID 170 (D): C 174.864 174.864 175.513 -0.649 RESID 170 (D): CA 54.883 54.883 52.153 2.730 RESID 170 (D): CB 41.678 41.678 42.635 -0.956 RESID 170 (D): H 8.191 8.191 8.071 0.120 RESID 171 (I): N 127.252 127.252 119.462 7.790 RESID 171 (I): C 174.476 174.476 174.959 -0.483 RESID 171 (I): CA 60.943 60.943 60.993 -0.050 RESID 171 (I): CB 40.521 40.521 37.046 3.475 RESID 171 (I): H 7.805 7.805 8.469 -0.664 RESID 172 (D): N 129.369 129.369 126.300 3.069 RESID 172 (D): C 174.520 174.520 175.609 -1.089 RESID 172 (D): CA 53.801 53.801 53.101 0.700 RESID 172 (D): CB 43.089 43.089 44.242 -1.153 RESID 172 (D): H 8.541 8.541 8.510 0.031 RESID 173 (T): N 118.920 118.920 115.199 3.721 RESID 173 (T): C 172.170 172.170 175.092 -2.922 RESID 173 (T): CA 60.936 60.936 62.707 -1.771 RESID 173 (T): CB 70.002 70.002 69.055 0.947 RESID 173 (T): H 8.814 8.814 8.477 0.337 RESID 176 (S): C 174.672 174.672 173.781 0.891 RESID 176 (S): CA 58.834 58.834 58.178 0.656 RESID 176 (S): CB 64.984 64.984 62.826 2.158 RESID 177 (I): N 121.645 121.645 117.385 4.260 RESID 177 (I): C 174.945 174.945 174.102 0.843 RESID 177 (I): CA 62.346 62.346 59.326 3.020 RESID 177 (I): CB 40.139 40.139 39.885 0.254 RESID 177 (I): H 7.993 7.993 7.310 0.683 RESID 178 (N): N 127.223 127.223 119.417 7.806 RESID 178 (N): C 179.120 179.120 174.946 4.174 RESID 178 (N): CA 55.663 55.663 53.005 2.658 RESID 178 (N): CB 41.919 41.919 39.065 2.854 RESID 178 (N): H 7.882 7.882 8.492 -0.610 RESID 182 (A): N 124.095 124.095 127.430 -3.335 RESID 182 (A): C 177.680 177.680 176.717 0.963 RESID 182 (A): CA 54.216 54.216 51.428 2.788 RESID 182 (A): CB 19.769 19.769 20.417 -0.648 RESID 182 (A): H 8.100 8.100 8.335 -0.235 RESID 183 (L): N 118.394 118.394 122.705 -4.311 RESID 183 (L): C 177.352 177.352 177.251 0.101 RESID 183 (L): CA 55.827 55.827 55.269 0.558 RESID 183 (L): CB 43.184 43.184 42.338 0.846 RESID 183 (L): H 7.854 7.854 8.533 -0.679 RESID 184 (G): N 107.897 107.897 112.770 -4.873 RESID 184 (G): C 174.288 174.288 172.732 1.556 RESID 184 (G): CA 46.676 46.676 44.987 1.689 RESID 184 (G): H 7.883 7.883 8.330 -0.447 RESID 185 (V): N 118.254 118.254 118.314 -0.060 RESID 185 (V): C 175.475 175.475 174.753 0.722 RESID 185 (V): CA 63.048 63.048 61.696 1.352 RESID 185 (V): CB 33.471 33.471 34.051 -0.580 RESID 185 (V): H 7.676 7.676 8.090 -0.414 RESID 186 (N): N 121.756 121.756 122.556 -0.800 RESID 186 (N): C 174.724 174.724 174.143 0.581 RESID 186 (N): CA 54.593 54.593 52.893 1.700 RESID 186 (N): CB 39.898 39.898 39.243 0.654 RESID 186 (N): H 8.331 8.331 8.675 -0.344 RESID 187 (K): N 120.959 120.959 118.694 2.265 RESID 187 (K): C 174.652 174.652 174.334 0.318 RESID 187 (K): CA 57.198 57.198 55.573 1.625 RESID 187 (K): CB 34.043 34.043 34.095 -0.052 RESID 187 (K): H 8.031 8.031 8.495 -0.464 RESID 189 (K): C 176.088 176.088 175.637 0.451 RESID 189 (K): CA 57.442 57.442 55.499 1.943 RESID 190 (V): N 121.122 121.122 120.598 0.524 RESID 190 (V): C 175.545 175.545 175.434 0.111 RESID 190 (V): CA 63.121 63.121 63.739 -0.619 RESID 190 (V): CB 33.948 33.948 31.781 2.167 RESID 190 (V): H 8.067 8.067 7.986 0.081 RESID 191 (D): N 124.022 124.022 120.472 3.550 RESID 191 (D): C 175.710 175.710 175.951 -0.241 RESID 191 (D): CA 55.269 55.269 55.054 0.215 RESID 191 (D): CB 41.978 41.978 41.304 0.673 RESID 191 (D): H 8.282 8.282 8.552 -0.270 RESID 192 (V): N 118.928 118.928 119.937 -1.009 RESID 192 (V): C 175.433 175.433 175.182 0.251 RESID 192 (V): CA 62.820 62.820 63.665 -0.845 RESID 192 (V): CB 34.105 34.105 30.580 3.525 RESID 192 (V): H 7.877 7.877 8.619 -0.742 RESID 193 (D): N 124.364 124.364 123.245 1.119 RESID 193 (D): C 176.118 176.118 176.676 -0.558 RESID 193 (D): CA 55.211 55.211 55.894 -0.683 RESID 193 (D): CB 42.033 42.033 41.689 0.344 RESID 193 (D): H 8.335 8.335 8.609 -0.274 RESID 198 (V): N 126.400 126.400 120.760 5.640 RESID 198 (V): C 174.600 174.600 175.375 -0.775 RESID 198 (V): CA 60.440 60.440 61.565 -1.125 RESID 198 (V): CB 35.100 35.100 33.469 1.631 RESID 198 (V): H 8.474 8.474 8.117 0.357 RESID 199 (Y): N 123.900 123.900 122.784 1.116 RESID 199 (Y): C 173.600 173.600 175.075 -1.475 RESID 199 (Y): CA 55.510 55.510 57.631 -2.121 RESID 199 (Y): CB 40.630 40.630 39.288 1.341 RESID 199 (Y): H 8.748 8.748 8.534 0.214 RESID 200 (M): N 123.700 123.700 124.776 -1.076 RESID 200 (M): CA 49.420 49.420 53.657 -4.237 RESID 200 (M): H 9.057 9.057 7.917 1.140 RESID 201 (I): C 174.016 174.016 174.762 -0.746 RESID 201 (I): CA 60.474 60.474 59.628 0.846 RESID 201 (I): CB 42.435 42.435 39.406 3.029 RESID 202 (G): N 113.215 113.215 110.259 2.956 RESID 202 (G): C 170.124 170.124 172.119 -1.995 RESID 202 (G): CA 47.560 47.560 43.584 3.976 RESID 202 (G): H 8.646 8.646 8.200 0.446 RESID 203 (F): N 116.782 116.782 116.724 0.058 RESID 203 (F): C 174.063 174.063 175.225 -1.162 RESID 203 (F): CA 56.451 56.451 56.341 0.110 RESID 203 (F): CB 45.699 45.699 43.312 2.387 RESID 203 (F): H 8.482 8.482 8.462 0.020 RESID 204 (G): N 105.936 105.936 105.803 0.133 RESID 204 (G): C 171.097 171.097 172.027 -0.930 RESID 204 (G): CA 47.474 47.474 43.804 3.670 RESID 204 (G): H 9.003 9.003 7.930 1.073 RESID 205 (Y): N 121.196 121.196 116.980 4.216 RESID 205 (Y): C 172.994 172.994 174.054 -1.060 RESID 205 (Y): CA 57.686 57.686 57.207 0.479 RESID 205 (Y): CB 45.190 45.190 43.891 1.299 RESID 205 (Y): H 9.413 9.413 8.733 0.680 RESID 206 (K): N 126.788 126.788 122.076 4.712 RESID 206 (K): C 174.161 174.161 175.234 -1.073 RESID 206 (K): CA 55.430 55.430 55.921 -0.491 RESID 206 (K): CB 35.425 35.425 33.494 1.931 RESID 206 (K): H 8.364 8.364 8.545 -0.181 RESID 207 (F): N 126.168 126.168 123.941 2.227 RESID 207 (F): C 175.094 175.094 174.173 0.921 RESID 207 (F): CA 58.690 58.690 57.209 1.481 RESID 207 (F): CB 41.663 41.663 43.116 -1.453 RESID 207 (F): H 9.308 9.308 8.361 0.947 RESID 208 (L): N 123.199 123.199 120.901 2.298 RESID 208 (L): C 176.580 176.580 176.196 0.384 RESID 208 (L): CA 55.471 55.471 54.755 0.716 RESID 208 (L): CB 44.713 44.713 43.180 1.533 RESID 208 (L): H 8.376 8.376 8.600 -0.224 RESID 209 (E): N 121.960 121.960 121.408 0.552 RESID 209 (E): C 176.226 176.226 175.102 1.124 RESID 209 (E): CA 57.732 57.732 56.493 1.239 RESID 209 (E): CB 31.453 31.453 31.627 -0.174 RESID 209 (E): H 8.500 8.500 8.603 -0.103 N HA C CA CB H RESID 3 (K): 2.104 ----- -1.083 -1.139 0.089 -0.104 RESID 4 (A): -0.429 ----- 0.320 1.156 -1.262 0.486 RESID 5 (G): 3.845 ----- -0.514 -0.278 ----- 0.632 RESID 6 (D): 0.327 ----- -0.165 -0.368 -0.067 0.074 RESID 7 (F): -1.774 ----- 0.593 0.120 1.579 -0.371 RESID 8 (I): 5.578 ----- 0.196 2.204 1.987 0.421 RESID 9 (I): 3.109 ----- -1.030 1.012 2.655 -0.167 RESID 10 (R): 1.895 ----- 0.892 -0.476 -0.376 0.340 RESID 11 (G): -6.828 ----- -0.477 -0.299 ----- 0.880 RESID 12 (G): -0.561 ----- -0.297 3.000 ----- 0.684 RESID 13 (F): 1.665 ----- -1.504 -1.665 1.358 -0.042 RESID 18 (P): ----- ----- 0.516 1.089 0.679 ----- RESID 19 (D): 2.490 ----- -1.358 0.459 0.588 0.075 RESID 20 (D): 3.738 ----- 0.242 -0.112 0.782 0.005 RESID 21 (S): 2.304 ----- 0.592 2.390 1.758 0.319 RESID 22 (S): 1.528 ----- 0.421 1.557 0.372 0.691 RESID 23 (S): 2.823 ----- 1.619 1.913 -0.261 -0.383 RESID 24 (D): 1.051 ----- -0.384 2.031 -0.861 -0.210 RESID 25 (I): 2.007 ----- 0.804 0.577 3.671 -0.737 RESID 26 (K): 7.881 ----- 0.443 0.678 2.288 -0.027 RESID 27 (L): 3.694 ----- -0.200 0.526 0.543 0.372 RESID 28 (D): -0.233 ----- 0.986 1.332 1.364 -0.271 RESID 29 (G): -1.262 ----- 1.356 1.163 ----- -0.046 RESID 30 (A): -1.309 ----- 2.085 1.297 0.743 -0.171 RESID 31 (K): -1.547 ----- 1.762 1.205 -0.111 -0.204 RESID 32 (Q): -1.778 ----- 0.651 1.772 -0.237 -0.337 RESID 33 (R): -4.383 ----- 0.934 1.275 1.895 -0.400 RESID 36 (K): ----- ----- 0.776 1.029 0.415 ----- RESID 37 (A): -2.997 ----- 0.085 1.371 0.732 -0.310 RESID 38 (T): -2.797 ----- -0.908 -1.391 1.919 -0.529 RESID 39 (V): 2.818 ----- 0.223 -0.246 1.466 -0.104 RESID 40 (D): 5.043 ----- -0.404 0.585 -1.095 -0.310 RESID 41 (S): 0.850 ----- 0.694 0.528 0.910 -0.375 RESID 42 (D): 0.954 ----- 0.567 0.705 0.555 -0.036 RESID 43 (T): ----- ----- 1.898 0.186 0.848 ----- RESID 44 (Q): 0.462 ----- 2.599 1.516 4.087 0.028 RESID 45 (L): -1.725 ----- 0.548 2.344 -2.522 -0.121 RESID 46 (G): 0.218 ----- -0.578 0.377 ----- 0.674 RESID 47 (L): -2.603 ----- 0.812 -0.097 2.738 0.044 RESID 48 (T): -10.230 ----- -0.970 -1.929 0.987 -0.103 RESID 49 (F): -5.450 ----- -0.449 -1.790 2.357 -0.134 RESID 50 (T): 5.350 ----- 0.228 2.170 2.715 0.515 RESID 51 (Y): -0.119 ----- 0.412 0.187 -1.110 0.174 RESID 52 (M): 4.361 ----- 0.039 -1.820 -6.681 -0.103 RESID 53 (F): -0.293 ----- -1.026 1.485 -3.026 -1.613 RESID 54 (A): 1.604 ----- -3.203 -1.976 4.825 0.688 RESID 55 (D): -0.100 ----- -0.773 2.326 0.353 -0.167 RESID 56 (K): -6.857 ----- -0.216 -0.525 3.900 -0.996 RESID 57 (W): -7.558 ----- -2.021 -1.645 2.103 -1.568 RESID 58 (G): 0.135 ----- 0.674 0.776 ----- 0.940 RESID 59 (V): -3.558 ----- -1.395 0.454 1.911 1.337 RESID 60 (E): 1.869 ----- 0.009 -0.631 1.752 0.333 RESID 61 (L): 1.327 ----- -0.429 0.199 1.040 0.525 RESID 62 (V): 2.442 ----- -0.617 0.569 2.773 0.657 RESID 63 (A): 2.298 ----- -0.456 -0.403 1.270 0.249 RESID 64 (A): 0.119 ----- 0.185 0.570 2.414 -0.307 RESID 65 (T): -9.477 ----- 4.170 1.389 -0.936 -0.274 RESID 67 (F): 0.677 ----- ----- -0.126 ----- -0.177 RESID 74 (K): ----- ----- 0.984 0.097 0.187 ----- RESID 75 (G): 0.186 ----- 0.354 1.284 ----- -0.125 RESID 76 (L): -0.503 ----- -1.209 0.143 3.639 -0.465 RESID 79 (G): ----- ----- 2.336 1.983 ----- ----- RESID 80 (L): 7.777 ----- 0.341 1.581 -1.011 1.562 RESID 81 (D): 3.184 ----- 2.192 1.595 0.273 -0.646 RESID 91 (P): ----- ----- -0.850 -0.672 1.462 ----- RESID 92 (A): -5.644 ----- -0.991 1.817 2.733 0.538 RESID 93 (T): -4.834 ----- -1.962 -0.487 2.001 0.096 RESID 94 (L): -0.796 ----- 0.908 0.583 1.897 0.182 RESID 95 (L): 1.472 ----- 1.347 1.814 0.758 0.456 RESID 96 (L): 6.881 ----- -0.602 2.464 2.062 0.067 RESID 97 (Q): 1.434 ----- 0.657 2.065 5.910 1.095 RESID 98 (Y): 4.472 ----- -2.503 1.035 2.301 0.385 RESID 99 (Y): 5.157 ----- -0.198 -0.573 1.699 -0.774 RESID 100 (P): ----- ----- 0.788 0.412 0.534 ----- RESID 101 (M): -2.754 ----- 3.551 -0.497 -2.675 1.593 RESID 102 (G): 9.750 ----- 1.914 2.615 ----- 1.230 RESID 103 (G): -1.550 ----- 0.964 1.750 ----- 1.181 RESID 104 (T): -3.694 ----- 1.010 1.307 1.650 -0.277 RESID 105 (N): ----- ----- -0.116 -0.048 0.863 ----- RESID 106 (S): -0.466 ----- 1.314 0.689 1.308 -0.270 RESID 107 (A): 8.911 ----- 0.190 2.376 -0.361 0.090 RESID 108 (F): -1.058 ----- -1.325 0.812 0.835 -0.349 RESID 109 (Q): 6.431 ----- -1.857 -0.374 -0.314 0.490 RESID 110 (P): ----- ----- -0.833 -0.574 1.971 ----- RESID 111 (Y): -4.492 ----- -0.106 1.953 -2.320 -0.202 RESID 112 (G): -2.082 ----- -0.375 -0.156 ----- -0.373 RESID 113 (G): -0.224 ----- -0.361 1.223 ----- 0.685 RESID 114 (L): 5.667 ----- 1.002 1.606 4.504 1.148 RESID 115 (G): 5.739 ----- -0.575 2.123 ----- 1.091 RESID 116 (V): 3.987 ----- -1.669 1.442 2.009 0.036 RESID 117 (N): 3.248 ----- -2.493 0.961 2.008 1.189 RESID 118 (Y): 0.518 ----- 0.473 -0.869 -0.088 0.898 RESID 119 (T): 5.604 ----- -2.253 2.212 2.943 1.198 RESID 120 (T): -0.615 ----- -1.993 -2.860 2.589 -0.977 RESID 121 (F): ----- ----- 0.945 ----- 2.275 ----- RESID 122 (F): -3.838 ----- -2.572 -0.290 -0.196 0.356 RESID 123 (D): -3.952 ----- -0.972 1.310 -2.216 0.158 RESID 124 (E): ----- ----- 1.254 1.743 0.019 ----- RESID 125 (D): 8.210 ----- 0.872 1.057 3.517 0.577 RESID 126 (L): 6.409 ----- -0.619 1.377 1.815 1.168 RESID 127 (A): -0.571 ----- 3.389 1.080 0.351 -0.344 RESID 129 (N): ----- ----- 0.732 ----- -1.710 ----- RESID 130 (R): -8.010 ----- 1.788 -1.990 -0.229 -1.475 RESID 131 (K): 3.433 ----- 3.044 1.702 0.953 -0.398 RESID 132 (A): 0.595 ----- -0.648 1.168 1.227 -0.368 RESID 133 (Q): -2.048 ----- -0.608 0.600 1.034 -0.670 RESID 134 (G): -1.102 ----- 0.423 1.467 ----- 0.142 RESID 135 (F): -1.641 ----- -0.184 0.646 1.437 0.050 RESID 136 (S): -5.148 ----- 0.761 1.394 1.560 0.025 RESID 137 (S): -2.079 ----- -2.081 0.713 1.198 -0.228 RESID 138 (M): 1.220 ----- -1.604 -0.130 4.840 -0.302 RESID 141 (Q): ----- ----- 1.243 ----- 1.821 ----- RESID 142 (D): 3.671 ----- 1.431 2.067 1.065 0.202 RESID 143 (S): -2.682 ----- 0.222 -0.010 1.098 0.654 RESID 144 (W): 4.159 ----- 1.270 0.024 0.169 -0.481 RESID 145 (G): -1.707 ----- -0.885 2.766 ----- 0.468 RESID 146 (L): -4.243 ----- -2.120 0.918 3.637 0.275 RESID 147 (A): -7.024 ----- -0.865 1.224 2.609 -0.411 RESID 148 (G): 1.282 ----- -0.859 0.590 ----- 1.397 RESID 149 (E): 0.771 ----- -0.465 -0.004 4.745 0.307 RESID 150 (L): 5.056 ----- -0.127 0.886 3.563 0.502 RESID 151 (G): 1.903 ----- -1.038 0.917 ----- 0.172 RESID 152 (F): -3.164 ----- -1.767 3.308 0.486 0.505 RESID 153 (D): -1.021 ----- 2.099 -0.430 0.910 -0.091 RESID 154 (Y): -1.826 ----- 1.047 1.383 3.938 0.904 RESID 155 (M): 4.670 ----- 0.094 -0.448 -4.179 0.651 RESID 156 (L): 3.634 ----- -0.053 1.326 0.753 0.966 RESID 157 (N): -0.290 ----- -2.132 -1.847 1.304 0.052 RESID 158 (E): -3.879 ----- -1.583 2.600 0.056 0.158 RESID 159 (H): -4.298 ----- -0.516 0.694 1.411 -0.054 RESID 160 (A): 2.703 ----- 1.160 0.662 1.306 0.732 RESID 161 (L): -1.323 ----- -0.972 1.046 1.967 0.855 RESID 162 (F): 0.590 ----- -2.016 0.035 1.459 0.775 RESID 163 (N): 4.292 ----- -1.195 0.282 4.476 0.080 RESID 164 (M): -2.777 ----- 0.078 0.724 2.022 -1.245 RESID 165 (A): -2.622 ----- -0.864 1.079 1.535 0.060 RESID 166 (V): -0.497 ----- -2.122 0.038 2.703 -0.088 RESID 167 (W): -5.003 ----- -1.211 2.420 4.310 1.034 RESID 168 (Y): -6.214 ----- -1.028 -0.739 1.651 0.285 RESID 169 (M): 1.952 ----- -2.586 0.113 0.933 0.699 RESID 170 (D): 3.589 ----- -0.649 2.730 -0.956 0.120 RESID 171 (I): 7.790 ----- -0.483 -0.050 3.475 -0.664 RESID 172 (D): 3.069 ----- -1.089 0.700 -1.153 0.031 RESID 173 (T): 3.721 ----- -2.922 -1.771 0.947 0.337 RESID 176 (S): ----- ----- 0.891 0.656 2.158 ----- RESID 177 (I): 4.260 ----- 0.843 3.020 0.254 0.683 RESID 178 (N): 7.806 ----- 4.174 2.658 2.854 -0.610 RESID 182 (A): -3.335 ----- 0.963 2.788 -0.648 -0.235 RESID 183 (L): -4.311 ----- 0.101 0.558 0.846 -0.679 RESID 184 (G): -4.873 ----- 1.556 1.689 ----- -0.447 RESID 185 (V): -0.060 ----- 0.722 1.352 -0.580 -0.414 RESID 186 (N): -0.800 ----- 0.581 1.700 0.654 -0.344 RESID 187 (K): 2.265 ----- 0.318 1.625 -0.052 -0.464 RESID 189 (K): ----- ----- 0.451 1.943 ----- ----- RESID 190 (V): 0.524 ----- 0.111 -0.619 2.167 0.081 RESID 191 (D): 3.550 ----- -0.241 0.215 0.673 -0.270 RESID 192 (V): -1.009 ----- 0.251 -0.845 3.525 -0.742 RESID 193 (D): 1.119 ----- -0.558 -0.683 0.344 -0.274 RESID 198 (V): 5.640 ----- -0.775 -1.125 1.631 0.357 RESID 199 (Y): 1.116 ----- -1.475 -2.121 1.341 0.214 RESID 200 (M): -1.076 ----- ----- -4.237 ----- 1.140 RESID 201 (I): ----- ----- -0.746 0.846 3.029 ----- RESID 202 (G): 2.956 ----- -1.995 3.976 ----- 0.446 RESID 203 (F): 0.058 ----- -1.162 0.110 2.387 0.020 RESID 204 (G): 0.133 ----- -0.930 3.670 ----- 1.073 RESID 205 (Y): 4.216 ----- -1.060 0.479 1.299 0.680 RESID 206 (K): 4.712 ----- -1.073 -0.491 1.931 -0.181 RESID 207 (F): 2.227 ----- 0.921 1.481 -1.453 0.947 RESID 208 (L): 2.298 ----- 0.384 0.716 1.533 -0.224 RESID 209 (E): 0.552 ----- 1.124 1.239 -0.174 -0.103 DATA CS_STAT_INFO N RMS: 3.846 ppm Count: 154 Average Difference: -0.507 +/- 3.825 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 169 Average Difference: 0.032 +/- 1.337 ppm DATA CS_STAT_INFO CA RMS: 1.472 ppm Count: 168 Average Difference: -0.674 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 2.131 ppm Count: 148 Average Difference: -1.162 +/- 1.792 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 154 Average Difference: -0.128 +/- 0.607 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.334 1.059 RESID 2 (H): CA 53.804 53.804 55.151 -1.347 RESID 2 (H): CB 30.780 30.780 29.747 1.033 RESID 3 (K): N 121.908 121.908 122.213 -0.305 RESID 3 (K): C 173.475 173.475 174.362 -0.887 RESID 3 (K): CA 55.027 55.027 55.972 -0.945 RESID 3 (K): CB 35.200 35.200 35.987 -0.787 RESID 3 (K): H 8.608 8.608 8.380 0.228 RESID 4 (A): N 120.771 120.771 122.608 -1.837 RESID 4 (A): C 178.118 178.118 178.110 0.008 RESID 4 (A): CA 53.439 53.439 52.651 0.788 RESID 4 (A): CB 18.049 18.049 18.596 -0.548 RESID 4 (A): H 8.581 8.581 8.178 0.403 RESID 5 (G): N 112.807 112.807 113.565 -0.758 RESID 5 (G): C 173.788 173.788 174.285 -0.497 RESID 5 (G): CA 44.820 44.820 44.637 0.183 RESID 5 (G): H 9.170 9.170 8.130 1.040 RESID 6 (D): N 121.504 121.504 120.818 0.686 RESID 6 (D): C 174.307 174.307 174.905 -0.598 RESID 6 (D): CA 55.818 55.818 55.417 0.401 RESID 6 (D): CB 41.575 41.575 41.636 -0.062 RESID 6 (D): H 7.619 7.619 7.529 0.090 RESID 7 (F): N 121.212 121.212 123.459 -2.247 RESID 7 (F): C 174.030 174.030 174.807 -0.777 RESID 7 (F): CA 56.601 56.601 58.657 -2.055 RESID 7 (F): CB 43.076 43.076 38.882 4.194 RESID 7 (F): H 8.285 8.285 8.660 -0.375 RESID 8 (I): N 128.185 128.185 123.029 5.156 RESID 8 (I): C 173.961 173.961 174.863 -0.902 RESID 8 (I): CA 61.723 61.723 58.365 3.358 RESID 8 (I): CB 43.669 43.669 41.062 2.607 RESID 8 (I): H 9.245 9.245 8.625 0.620 RESID 9 (I): N 125.624 125.624 122.354 3.270 RESID 9 (I): C 173.731 173.731 174.445 -0.714 RESID 9 (I): CA 60.290 60.290 60.097 0.193 RESID 9 (I): CB 42.091 42.091 41.038 1.053 RESID 9 (I): H 8.628 8.628 8.314 0.314 RESID 10 (R): N 125.025 125.025 126.126 -1.101 RESID 10 (R): C 175.074 175.074 175.052 0.022 RESID 10 (R): CA 54.494 54.494 54.461 0.033 RESID 10 (R): CB 32.772 32.772 34.142 -1.370 RESID 10 (R): H 9.225 9.225 9.260 -0.035 RESID 11 (G): N 106.141 106.141 110.116 -3.975 RESID 11 (G): C 171.959 171.959 172.712 -0.753 RESID 11 (G): CA 45.207 45.207 45.897 -0.690 RESID 11 (G): H 8.885 8.885 8.978 -0.093 RESID 12 (G): N 107.818 107.818 108.323 -0.505 RESID 12 (G): C 171.465 171.465 172.404 -0.939 RESID 12 (G): CA 47.313 47.313 44.632 2.681 RESID 12 (G): H 8.433 8.433 7.663 0.770 RESID 13 (F): N 120.233 120.233 117.408 2.825 RESID 13 (F): C 174.056 174.056 174.622 -0.566 RESID 13 (F): CA 57.151 57.151 56.098 1.053 RESID 13 (F): CB 41.625 41.625 39.137 2.488 RESID 13 (F): H 8.606 8.606 8.409 0.197 RESID 18 (P): C 176.552 176.552 176.220 0.332 RESID 18 (P): CA 64.091 64.091 63.120 0.971 RESID 18 (P): CB 33.649 33.649 32.228 1.421 RESID 19 (D): N 121.094 121.094 119.315 1.779 RESID 19 (D): C 176.047 176.047 175.793 0.254 RESID 19 (D): CA 55.274 55.274 54.033 1.241 RESID 19 (D): CB 42.043 42.043 41.047 0.996 RESID 19 (D): H 8.372 8.372 8.503 -0.131 RESID 20 (D): N 123.179 123.179 118.888 4.291 RESID 20 (D): C 176.790 176.790 176.824 -0.034 RESID 20 (D): CA 55.095 55.095 55.452 -0.357 RESID 20 (D): CB 41.834 41.834 40.818 1.016 RESID 20 (D): H 8.357 8.357 8.245 0.112 RESID 21 (S): N 117.319 117.319 114.735 2.584 RESID 21 (S): C 175.218 175.218 174.872 0.346 RESID 21 (S): CA 60.134 60.134 58.653 1.481 RESID 21 (S): CB 64.701 64.701 64.103 0.598 RESID 21 (S): H 8.398 8.398 8.095 0.303 RESID 22 (S): N 117.994 117.994 118.437 -0.443 RESID 22 (S): C 174.877 174.877 173.136 1.741 RESID 22 (S): CA 59.839 59.839 57.853 1.986 RESID 22 (S): CB 64.669 64.669 65.205 -0.536 RESID 22 (S): H 8.314 8.314 8.048 0.266 RESID 23 (S): N 117.809 117.809 115.258 2.551 RESID 23 (S): C 174.298 174.298 172.944 1.354 RESID 23 (S): CA 59.629 59.629 58.497 1.132 RESID 23 (S): CB 64.802 64.802 66.191 -1.389 RESID 23 (S): H 8.143 8.143 8.391 -0.248 RESID 24 (D): N 122.829 122.829 125.135 -2.306 RESID 24 (D): C 176.250 176.250 175.861 0.389 RESID 24 (D): CA 55.493 55.493 54.157 1.336 RESID 24 (D): CB 41.841 41.841 40.431 1.410 RESID 24 (D): H 8.234 8.234 8.742 -0.508 RESID 25 (I): N 120.717 120.717 118.009 2.708 RESID 25 (I): C 176.204 176.204 177.019 -0.815 RESID 25 (I): CA 62.556 62.556 62.191 0.365 RESID 25 (I): CB 39.668 39.668 38.984 0.684 RESID 25 (I): H 7.884 7.884 8.128 -0.244 RESID 26 (K): N 124.527 124.527 120.701 3.826 RESID 26 (K): C 176.616 176.616 176.013 0.603 RESID 26 (K): CA 57.192 57.192 57.028 0.164 RESID 26 (K): CB 33.809 33.809 33.683 0.126 RESID 26 (K): H 8.164 8.164 8.200 -0.036 RESID 27 (L): N 123.292 123.292 121.389 1.903 RESID 27 (L): C 177.077 177.077 175.431 1.646 RESID 27 (L): CA 56.173 56.173 54.874 1.299 RESID 27 (L): CB 43.317 43.317 43.658 -0.341 RESID 27 (L): H 8.100 8.100 8.138 -0.038 RESID 28 (D): N 121.059 121.059 124.400 -3.341 RESID 28 (D): C 176.929 176.929 176.629 0.300 RESID 28 (D): CA 55.348 55.348 53.872 1.476 RESID 28 (D): CB 42.075 42.075 42.188 -0.113 RESID 28 (D): H 8.209 8.209 8.420 -0.211 RESID 29 (G): N 110.032 110.032 107.754 2.278 RESID 29 (G): C 174.364 174.364 173.463 0.901 RESID 29 (G): CA 46.878 46.878 44.756 2.122 RESID 29 (G): H 8.274 8.274 8.370 -0.096 RESID 30 (A): N 124.102 124.102 124.242 -0.140 RESID 30 (A): C 178.005 178.005 176.314 1.691 RESID 30 (A): CA 53.824 53.824 51.352 2.472 RESID 30 (A): CB 20.127 20.127 19.638 0.489 RESID 30 (A): H 8.085 8.085 8.209 -0.124 RESID 31 (K): N 119.810 119.810 122.342 -2.532 RESID 31 (K): C 176.650 176.650 176.454 0.196 RESID 31 (K): CA 57.472 57.472 56.767 0.705 RESID 31 (K): CB 33.948 33.948 33.414 0.534 RESID 31 (K): H 8.075 8.075 8.983 -0.908 RESID 32 (Q): N 121.045 121.045 118.933 2.112 RESID 32 (Q): C 175.862 175.862 176.362 -0.500 RESID 32 (Q): CA 56.939 56.939 55.801 1.138 RESID 32 (Q): CB 30.194 30.194 29.623 0.571 RESID 32 (Q): H 8.182 8.182 8.037 0.145 RESID 33 (R): N 122.683 122.683 121.952 0.731 RESID 33 (R): C 176.492 176.492 175.950 0.542 RESID 33 (R): CA 57.082 57.082 55.515 1.567 RESID 33 (R): CB 31.952 31.952 31.287 0.665 RESID 33 (R): H 8.288 8.288 8.136 0.152 RESID 36 (K): C 176.028 176.028 176.685 -0.657 RESID 36 (K): CA 57.223 57.223 56.127 1.096 RESID 36 (K): CB 34.262 34.262 34.223 0.039 RESID 37 (A): N 125.793 125.793 125.869 -0.076 RESID 37 (A): C 177.567 177.567 177.257 0.310 RESID 37 (A): CA 53.568 53.568 53.444 0.124 RESID 37 (A): CB 20.408 20.408 17.625 2.783 RESID 37 (A): H 8.329 8.329 8.876 -0.547 RESID 38 (T): N 113.398 113.398 113.882 -0.484 RESID 38 (T): C 174.556 174.556 174.386 0.170 RESID 38 (T): CA 62.551 62.551 62.913 -0.362 RESID 38 (T): CB 71.054 71.054 68.064 2.990 RESID 38 (T): H 8.007 8.007 8.378 -0.371 RESID 39 (V): N 120.865 120.865 118.545 2.320 RESID 39 (V): C 175.523 175.523 175.907 -0.384 RESID 39 (V): CA 63.100 63.100 62.835 0.265 RESID 39 (V): CB 34.044 34.044 32.978 1.066 RESID 39 (V): H 8.043 8.043 8.120 -0.077 RESID 40 (D): N 124.053 124.053 122.268 1.785 RESID 40 (D): C 176.132 176.132 175.827 0.305 RESID 40 (D): CA 55.281 55.281 54.820 0.461 RESID 40 (D): CB 42.219 42.219 40.806 1.413 RESID 40 (D): H 8.333 8.333 8.260 0.073 RESID 41 (S): N 115.655 115.655 118.221 -2.566 RESID 41 (S): C 174.147 174.147 173.810 0.337 RESID 41 (S): CA 59.367 59.367 58.599 0.768 RESID 41 (S): CB 65.027 65.027 65.361 -0.334 RESID 41 (S): H 8.142 8.142 8.500 -0.358 RESID 42 (D): N 123.005 123.005 122.679 0.326 RESID 42 (D): C 176.578 176.578 176.212 0.366 RESID 42 (D): CA 55.439 55.439 54.218 1.221 RESID 42 (D): CB 42.404 42.404 39.778 2.626 RESID 42 (D): H 8.433 8.433 8.368 0.065 RESID 43 (T): C 176.244 176.244 174.366 1.878 RESID 43 (T): CA 62.772 62.772 64.156 -1.384 RESID 43 (T): CB 71.018 71.018 69.672 1.345 RESID 44 (Q): N 123.824 123.824 119.715 4.109 RESID 44 (Q): C 177.061 177.061 173.948 3.113 RESID 44 (Q): CA 57.279 57.279 55.464 1.815 RESID 44 (Q): CB 33.662 33.662 31.658 2.004 RESID 44 (Q): H 8.270 8.270 8.031 0.239 RESID 45 (L): N 122.159 122.159 121.227 0.932 RESID 45 (L): C 176.419 176.419 176.884 -0.465 RESID 45 (L): CA 56.118 56.118 54.255 1.863 RESID 45 (L): CB 42.621 42.621 43.903 -1.282 RESID 45 (L): H 7.940 7.940 8.582 -0.642 RESID 46 (G): N 107.861 107.861 108.695 -0.834 RESID 46 (G): C 171.538 171.538 172.207 -0.669 RESID 46 (G): CA 44.775 44.775 44.324 0.451 RESID 46 (G): H 8.566 8.566 8.238 0.328 RESID 47 (L): N 122.959 122.959 124.044 -1.085 RESID 47 (L): C 175.422 175.422 175.230 0.192 RESID 47 (L): CA 54.331 54.331 54.304 0.027 RESID 47 (L): CB 48.343 48.343 45.979 2.364 RESID 47 (L): H 8.457 8.457 7.830 0.627 RESID 48 (T): N 112.144 112.144 113.044 -0.900 RESID 48 (T): C 172.347 172.347 172.947 -0.600 RESID 48 (T): CA 59.573 59.573 59.727 -0.154 RESID 48 (T): CB 72.843 72.843 72.032 0.811 RESID 48 (T): H 8.814 8.814 8.965 -0.151 RESID 49 (F): N 118.787 118.787 121.142 -2.355 RESID 49 (F): C 174.623 174.623 175.814 -1.191 RESID 49 (F): CA 55.737 55.737 55.714 0.023 RESID 49 (F): CB 42.986 42.986 39.797 3.189 RESID 49 (F): H 8.455 8.455 8.105 0.350 RESID 50 (T): N 121.279 121.279 120.579 0.700 RESID 50 (T): C 173.272 173.272 173.286 -0.014 RESID 50 (T): CA 63.315 63.315 61.691 1.624 RESID 50 (T): CB 74.327 74.327 70.249 4.078 RESID 50 (T): H 9.372 9.372 8.921 0.451 RESID 51 (Y): N 126.005 126.005 124.126 1.879 RESID 51 (Y): C 174.837 174.837 175.868 -1.031 RESID 51 (Y): CA 56.860 56.860 56.229 0.631 RESID 51 (Y): CB 42.447 42.447 39.205 3.242 RESID 51 (Y): H 9.157 9.157 8.616 0.541 RESID 52 (M): N 127.601 127.601 123.825 3.776 RESID 52 (M): C 174.466 174.466 174.768 -0.302 RESID 52 (M): CA 53.171 53.171 56.922 -3.751 RESID 52 (M): CB 29.467 29.467 33.538 -4.071 RESID 52 (M): H 7.998 7.998 8.110 -0.112 RESID 53 (F): N 123.918 123.918 125.557 -1.639 RESID 53 (F): C 173.685 173.685 174.901 -1.216 RESID 53 (F): CA 57.614 57.614 56.028 1.586 RESID 53 (F): CB 40.111 40.111 41.955 -1.843 RESID 53 (F): H 7.762 7.762 9.049 -1.287 RESID 54 (A): N 125.892 125.892 127.278 -1.386 RESID 54 (A): C 174.976 174.976 176.635 -1.659 RESID 54 (A): CA 51.443 51.443 53.461 -2.018 RESID 54 (A): CB 23.534 23.534 17.602 5.932 RESID 54 (A): H 8.396 8.396 8.754 -0.358 RESID 55 (D): N 118.951 118.951 122.685 -3.734 RESID 55 (D): C 174.777 174.777 175.209 -0.432 RESID 55 (D): CA 59.139 59.139 54.913 4.226 RESID 55 (D): CB 40.948 40.948 41.926 -0.978 RESID 55 (D): H 8.632 8.632 8.421 0.211 RESID 56 (K): N 106.363 106.363 114.456 -8.093 RESID 56 (K): C 174.930 174.930 174.434 0.496 RESID 56 (K): CA 55.870 55.870 56.398 -0.528 RESID 56 (K): CB 35.437 35.437 31.772 3.665 RESID 56 (K): H 7.300 7.300 7.978 -0.678 RESID 57 (W): N 115.784 115.784 122.786 -7.002 RESID 57 (W): C 173.960 173.960 174.685 -0.725 RESID 57 (W): CA 55.957 55.957 55.934 0.023 RESID 57 (W): CB 35.176 35.176 33.459 1.716 RESID 57 (W): H 6.612 6.612 7.830 -1.218 RESID 58 (G): N 107.657 107.657 107.520 0.137 RESID 58 (G): C 172.720 172.720 171.924 0.796 RESID 58 (G): CA 45.784 45.784 45.458 0.326 RESID 58 (G): H 9.271 9.271 8.267 1.004 RESID 59 (V): N 118.434 118.434 126.308 -7.874 RESID 59 (V): C 172.973 172.973 174.862 -1.889 RESID 59 (V): CA 60.638 60.638 61.851 -1.213 RESID 59 (V): CB 36.036 36.036 32.757 3.279 RESID 59 (V): H 9.080 9.080 8.002 1.078 RESID 60 (E): N 127.915 127.915 128.938 -1.023 RESID 60 (E): C 174.464 174.464 174.876 -0.412 RESID 60 (E): CA 53.751 53.751 54.054 -0.303 RESID 60 (E): CB 36.042 36.042 33.613 2.429 RESID 60 (E): H 9.431 9.431 8.529 0.902 RESID 61 (L): N 127.764 127.764 125.378 2.386 RESID 61 (L): C 174.746 174.746 175.373 -0.627 RESID 61 (L): CA 53.991 53.991 53.275 0.716 RESID 61 (L): CB 46.880 46.880 46.234 0.646 RESID 61 (L): H 8.730 8.730 8.140 0.590 RESID 62 (V): N 126.465 126.465 120.410 6.055 RESID 62 (V): C 174.453 174.453 174.834 -0.381 RESID 62 (V): CA 62.285 62.285 61.508 0.777 RESID 62 (V): CB 35.086 35.086 32.606 2.480 RESID 62 (V): H 9.068 9.068 8.109 0.959 RESID 63 (A): N 130.444 130.444 128.424 2.020 RESID 63 (A): C 174.030 174.030 174.773 -0.743 RESID 63 (A): CA 51.250 51.250 52.294 -1.044 RESID 63 (A): CB 23.503 23.503 22.140 1.363 RESID 63 (A): H 9.124 9.124 8.481 0.643 RESID 64 (A): N 121.285 121.285 124.585 -3.300 RESID 64 (A): C 176.843 176.843 176.946 -0.103 RESID 64 (A): CA 52.170 52.170 51.697 0.473 RESID 64 (A): CB 23.172 23.172 21.237 1.935 RESID 64 (A): H 7.995 7.995 8.390 -0.395 RESID 65 (T): N 109.734 109.734 118.375 -8.641 RESID 65 (T): C 176.739 176.739 174.137 2.602 RESID 65 (T): CA 61.660 61.660 59.906 1.754 RESID 65 (T): CB 68.341 68.341 69.224 -0.882 RESID 65 (T): H 8.108 8.108 8.164 -0.056 RESID 67 (F): N 123.676 123.676 117.809 5.867 RESID 67 (F): CA 56.849 56.849 57.722 -0.873 RESID 67 (F): H 8.382 8.382 7.675 0.707 RESID 74 (K): C 177.704 177.704 175.788 1.916 RESID 74 (K): CA 56.028 56.028 55.771 0.257 RESID 74 (K): CB 34.062 34.062 31.871 2.191 RESID 75 (G): N 108.841 108.841 109.307 -0.466 RESID 75 (G): C 174.405 174.405 173.402 1.003 RESID 75 (G): CA 46.712 46.712 44.528 2.184 RESID 75 (G): H 8.069 8.069 7.946 0.123 RESID 76 (L): N 120.093 120.093 122.880 -2.787 RESID 76 (L): C 176.997 176.997 177.248 -0.251 RESID 76 (L): CA 56.180 56.180 57.302 -1.122 RESID 76 (L): CB 45.997 45.997 43.186 2.811 RESID 76 (L): H 7.623 7.623 9.033 -1.410 RESID 79 (G): C 175.675 175.675 173.472 2.203 RESID 79 (G): CA 47.099 47.099 44.562 2.537 RESID 80 (L): N 130.062 130.062 123.034 7.028 RESID 80 (L): C 176.062 176.062 176.099 -0.037 RESID 80 (L): CA 55.404 55.404 55.339 0.065 RESID 80 (L): CB 43.006 43.006 42.919 0.087 RESID 80 (L): H 9.441 9.441 8.430 1.011 RESID 81 (D): N 124.816 124.816 121.028 3.788 RESID 81 (D): C 178.992 178.992 175.861 3.131 RESID 81 (D): CA 55.769 55.769 54.018 1.751 RESID 81 (D): CB 41.947 41.947 42.097 -0.150 RESID 81 (D): H 7.854 7.854 8.160 -0.306 RESID 91 (P): C 175.297 175.297 175.901 -0.604 RESID 91 (P): CA 61.833 61.833 63.194 -1.361 RESID 91 (P): CB 33.531 33.531 32.015 1.516 RESID 92 (A): N 123.521 123.521 123.518 0.003 RESID 92 (A): C 175.643 175.643 175.205 0.438 RESID 92 (A): CA 52.675 52.675 51.227 1.448 RESID 92 (A): CB 22.725 22.725 22.688 0.037 RESID 92 (A): H 8.829 8.829 7.716 1.113 RESID 93 (T): N 117.599 117.599 116.744 0.855 RESID 93 (T): C 171.440 171.440 173.112 -1.672 RESID 93 (T): CA 62.066 62.066 61.222 0.844 RESID 93 (T): CB 72.352 72.352 71.357 0.995 RESID 93 (T): H 8.237 8.237 8.042 0.195 RESID 94 (L): N 129.530 129.530 127.952 1.578 RESID 94 (L): C 174.995 174.995 173.992 1.003 RESID 94 (L): CA 54.194 54.194 54.338 -0.144 RESID 94 (L): CB 47.165 47.165 45.519 1.646 RESID 94 (L): H 8.732 8.732 8.290 0.442 RESID 95 (L): N 124.181 124.181 125.258 -1.077 RESID 95 (L): C 175.270 175.270 174.796 0.474 RESID 95 (L): CA 55.533 55.533 54.287 1.246 RESID 95 (L): CB 46.672 46.672 46.775 -0.103 RESID 95 (L): H 9.485 9.485 8.951 0.534 RESID 96 (L): N 123.444 123.444 120.580 2.864 RESID 96 (L): C 174.997 174.997 175.657 -0.660 RESID 96 (L): CA 55.313 55.313 53.765 1.548 RESID 96 (L): CB 45.148 45.148 44.554 0.594 RESID 96 (L): H 8.836 8.836 9.256 -0.420 RESID 97 (Q): N 121.545 121.545 122.030 -0.485 RESID 97 (Q): C 174.324 174.324 174.666 -0.342 RESID 97 (Q): CA 55.388 55.388 54.830 0.559 RESID 97 (Q): CB 37.524 37.524 30.671 6.853 RESID 97 (Q): H 9.566 9.566 9.095 0.471 RESID 98 (Y): N 122.246 122.246 121.429 0.817 RESID 98 (Y): C 173.409 173.409 175.249 -1.840 RESID 98 (Y): CA 55.655 55.655 56.720 -1.065 RESID 98 (Y): CB 43.208 43.208 42.600 0.608 RESID 98 (Y): H 9.053 9.053 9.138 -0.085 RESID 99 (Y): N 126.872 126.872 124.809 2.063 RESID 99 (Y): C 175.310 175.310 175.471 -0.161 RESID 99 (Y): CA 54.756 54.756 55.807 -1.051 RESID 99 (Y): CB 39.635 39.635 38.294 1.341 RESID 99 (Y): H 8.344 8.344 8.203 0.141 RESID 100 (P): C 178.304 178.304 176.924 1.380 RESID 100 (P): CA 65.410 65.410 64.578 0.832 RESID 100 (P): CB 33.107 33.107 32.159 0.948 RESID 101 (M): N 114.703 114.703 119.576 -4.873 RESID 101 (M): C 178.218 178.218 175.651 2.567 RESID 101 (M): CA 54.147 54.147 54.879 -0.732 RESID 101 (M): CB 30.956 30.956 32.346 -1.390 RESID 101 (M): H 9.432 9.432 8.169 1.263 RESID 102 (G): N 117.671 117.671 107.717 9.954 RESID 102 (G): C 175.611 175.611 174.053 1.558 RESID 102 (G): CA 47.452 47.452 45.107 2.345 RESID 102 (G): H 8.671 8.671 7.598 1.073 RESID 103 (G): N 111.298 111.298 112.496 -1.198 RESID 103 (G): C 174.054 174.054 175.177 -1.123 RESID 103 (G): CA 46.820 46.820 44.680 2.140 RESID 103 (G): H 9.436 9.436 8.616 0.820 RESID 104 (T): N 109.330 109.330 116.092 -6.762 RESID 104 (T): C 174.248 174.248 174.611 -0.363 RESID 104 (T): CA 61.454 61.454 61.663 -0.208 RESID 104 (T): CB 72.711 72.711 69.543 3.168 RESID 104 (T): H 7.321 7.321 8.050 -0.729 RESID 105 (N): C 175.032 175.032 175.015 0.017 RESID 105 (N): CA 53.413 53.413 53.145 0.268 RESID 105 (N): CB 38.843 38.843 38.273 0.570 RESID 106 (S): N 113.116 113.116 116.548 -3.432 RESID 106 (S): C 175.961 175.961 174.884 1.077 RESID 106 (S): CA 59.289 59.289 58.927 0.362 RESID 106 (S): CB 65.208 65.208 63.492 1.716 RESID 106 (S): H 7.487 7.487 7.705 -0.218 RESID 107 (A): N 132.317 132.317 128.716 3.601 RESID 107 (A): C 176.554 176.554 177.351 -0.797 RESID 107 (A): CA 54.999 54.999 53.684 1.315 RESID 107 (A): CB 19.530 19.530 18.934 0.596 RESID 107 (A): H 8.891 8.891 8.536 0.355 RESID 108 (F): N 116.265 116.265 116.375 -0.110 RESID 108 (F): C 174.254 174.254 175.791 -1.537 RESID 108 (F): CA 56.664 56.664 57.874 -1.210 RESID 108 (F): CB 41.235 41.235 39.775 1.460 RESID 108 (F): H 7.592 7.592 7.641 -0.049 RESID 109 (Q): N 128.401 128.401 122.931 5.470 RESID 109 (Q): C 172.298 172.298 174.359 -2.061 RESID 109 (Q): CA 52.937 52.937 53.746 -0.809 RESID 109 (Q): CB 29.980 29.980 29.664 0.316 RESID 109 (Q): H 9.095 9.095 8.639 0.456 RESID 110 (P): C 175.005 175.005 175.781 -0.776 RESID 110 (P): CA 62.224 62.224 62.515 -0.291 RESID 110 (P): CB 34.129 34.129 32.317 1.812 RESID 111 (Y): N 115.731 115.731 116.043 -0.312 RESID 111 (Y): C 173.783 173.783 173.445 0.338 RESID 111 (Y): CA 57.072 57.072 56.043 1.029 RESID 111 (Y): CB 39.435 39.435 40.287 -0.852 RESID 111 (Y): H 8.510 8.510 8.503 0.007 RESID 112 (G): N 103.737 103.737 108.111 -4.374 RESID 112 (G): C 172.014 172.014 172.717 -0.703 RESID 112 (G): CA 44.644 44.644 43.667 0.977 RESID 112 (G): H 8.149 8.149 8.973 -0.824 RESID 113 (G): N 108.372 108.372 108.865 -0.493 RESID 113 (G): C 171.486 171.486 172.200 -0.714 RESID 113 (G): CA 46.840 46.840 45.965 0.875 RESID 113 (G): H 9.028 9.028 9.020 0.008 RESID 114 (L): N 120.469 120.469 115.267 5.202 RESID 114 (L): C 175.878 175.878 175.086 0.792 RESID 114 (L): CA 54.611 54.611 52.741 1.870 RESID 114 (L): CB 48.977 48.977 45.038 3.939 RESID 114 (L): H 8.741 8.741 8.034 0.707 RESID 115 (G): N 111.145 111.145 105.179 5.966 RESID 115 (G): C 171.336 171.336 172.559 -1.223 RESID 115 (G): CA 47.855 47.855 45.704 2.151 RESID 115 (G): H 8.952 8.952 8.575 0.377 RESID 116 (V): N 118.641 118.641 113.797 4.844 RESID 116 (V): C 172.617 172.617 173.526 -0.909 RESID 116 (V): CA 60.716 60.716 59.291 1.425 RESID 116 (V): CB 37.372 37.372 35.986 1.386 RESID 116 (V): H 8.844 8.844 9.140 -0.296 RESID 117 (N): N 123.839 123.839 119.504 4.335 RESID 117 (N): C 171.105 171.105 173.270 -2.165 RESID 117 (N): CA 52.942 52.942 52.732 0.210 RESID 117 (N): CB 44.578 44.578 42.413 2.164 RESID 117 (N): H 9.647 9.647 8.887 0.760 RESID 118 (Y): N 125.160 125.160 121.694 3.466 RESID 118 (Y): C 174.349 174.349 174.041 0.308 RESID 118 (Y): CA 56.557 56.557 55.112 1.445 RESID 118 (Y): CB 42.564 42.564 40.256 2.308 RESID 118 (Y): H 8.989 8.989 7.861 1.128 RESID 119 (T): N 124.319 124.319 115.780 8.539 RESID 119 (T): C 171.231 171.231 173.830 -2.599 RESID 119 (T): CA 62.951 62.951 60.192 2.759 RESID 119 (T): CB 72.427 72.427 70.376 2.051 RESID 119 (T): H 8.806 8.806 8.710 0.096 RESID 120 (T): N 119.978 119.978 116.366 3.612 RESID 120 (T): C 171.174 171.174 173.999 -2.825 RESID 120 (T): CA 59.197 59.197 60.591 -1.394 RESID 120 (T): CB 72.088 72.088 70.439 1.649 RESID 120 (T): H 7.559 7.559 8.349 -0.790 RESID 121 (F): C 175.289 175.289 175.797 -0.508 RESID 121 (F): CB 44.369 44.369 40.928 3.441 RESID 122 (F): N 117.578 117.578 124.188 -6.610 RESID 122 (F): C 172.555 172.555 174.721 -2.166 RESID 122 (F): CA 56.884 56.884 57.075 -0.191 RESID 122 (F): CB 40.231 40.231 39.388 0.843 RESID 122 (F): H 8.541 8.541 8.389 0.152 RESID 123 (D): N 116.448 116.448 121.069 -4.621 RESID 123 (D): C 175.240 175.240 174.781 0.459 RESID 123 (D): CA 55.834 55.834 53.884 1.950 RESID 123 (D): CB 39.844 39.844 42.677 -2.833 RESID 123 (D): H 8.940 8.940 8.644 0.296 RESID 124 (E): C 177.545 177.545 176.407 1.138 RESID 124 (E): CA 59.890 59.890 56.462 3.428 RESID 124 (E): CB 29.458 29.458 30.790 -1.332 RESID 125 (D): N 126.424 126.424 120.158 6.266 RESID 125 (D): C 176.191 176.191 177.229 -1.038 RESID 125 (D): CA 54.011 54.011 55.128 -1.117 RESID 125 (D): CB 43.549 43.549 41.463 2.086 RESID 125 (D): H 9.100 9.100 8.477 0.623 RESID 126 (L): N 127.990 127.990 117.205 10.785 RESID 126 (L): C 175.808 175.808 176.774 -0.966 RESID 126 (L): CA 56.268 56.268 55.731 0.537 RESID 126 (L): CB 44.856 44.856 41.716 3.140 RESID 126 (L): H 8.570 8.570 7.731 0.839 RESID 127 (A): N 124.126 124.126 121.614 2.512 RESID 127 (A): C 179.833 179.833 177.501 2.332 RESID 127 (A): CA 52.721 52.721 52.018 0.703 RESID 127 (A): CB 20.059 20.059 19.220 0.839 RESID 127 (A): H 7.885 7.885 7.662 0.223 RESID 129 (N): C 176.927 176.927 175.678 1.249 RESID 129 (N): CB 37.473 37.473 40.091 -2.618 RESID 130 (R): N 117.748 117.748 124.415 -6.667 RESID 130 (R): C 179.430 179.430 177.079 2.351 RESID 130 (R): CA 56.843 56.843 59.078 -2.235 RESID 130 (R): CB 30.326 30.326 30.370 -0.044 RESID 130 (R): H 7.435 7.435 8.783 -1.348 RESID 131 (K): N 122.261 122.261 118.709 3.552 RESID 131 (K): C 180.937 180.937 177.946 2.991 RESID 131 (K): CA 60.461 60.461 58.150 2.311 RESID 131 (K): CB 32.911 32.911 32.172 0.739 RESID 131 (K): H 7.945 7.945 8.266 -0.321 RESID 132 (A): N 122.083 122.083 121.428 0.655 RESID 132 (A): C 178.748 178.748 178.891 -0.143 RESID 132 (A): CA 55.369 55.369 54.172 1.198 RESID 132 (A): CB 19.129 19.129 18.238 0.891 RESID 132 (A): H 7.770 7.770 7.814 -0.044 RESID 133 (Q): N 116.102 116.102 117.297 -1.195 RESID 133 (Q): C 175.525 175.525 177.132 -1.607 RESID 133 (Q): CA 57.098 57.098 55.874 1.224 RESID 133 (Q): CB 30.355 30.355 30.183 0.172 RESID 133 (Q): H 7.302 7.302 7.875 -0.573 RESID 134 (G): N 104.444 104.444 109.234 -4.790 RESID 134 (G): C 174.460 174.460 174.256 0.204 RESID 134 (G): CA 45.882 45.882 45.582 0.300 RESID 134 (G): H 7.596 7.596 7.647 -0.051 RESID 135 (F): N 119.775 119.775 117.694 2.081 RESID 135 (F): C 174.922 174.922 174.495 0.427 RESID 135 (F): CA 58.894 58.894 55.965 2.929 RESID 135 (F): CB 40.291 40.291 39.528 0.763 RESID 135 (F): H 7.737 7.737 6.754 0.983 RESID 136 (S): N 115.673 115.673 115.148 0.525 RESID 136 (S): C 174.415 174.415 173.985 0.430 RESID 136 (S): CA 59.679 59.679 58.029 1.650 RESID 136 (S): CB 66.246 66.246 63.659 2.587 RESID 136 (S): H 8.862 8.862 8.606 0.256 RESID 137 (S): N 114.341 114.341 116.838 -2.497 RESID 137 (S): C 172.164 172.164 173.649 -1.485 RESID 137 (S): CA 58.955 58.955 57.597 1.358 RESID 137 (S): CB 65.592 65.592 65.070 0.522 RESID 137 (S): H 7.912 7.912 7.867 0.045 RESID 138 (M): N 120.555 120.555 122.687 -2.132 RESID 138 (M): C 173.189 173.189 175.965 -2.776 RESID 138 (M): CA 55.879 55.879 55.867 0.012 RESID 138 (M): CB 36.962 36.962 33.354 3.608 RESID 138 (M): H 8.461 8.461 8.542 -0.081 RESID 141 (Q): C 176.182 176.182 175.629 0.553 RESID 141 (Q): CB 31.435 31.435 29.230 2.204 RESID 142 (D): N 124.414 124.414 118.544 5.870 RESID 142 (D): C 175.702 175.702 175.649 0.053 RESID 142 (D): CA 56.307 56.307 53.380 2.927 RESID 142 (D): CB 41.738 41.738 41.442 0.296 RESID 142 (D): H 8.728 8.728 8.160 0.568 RESID 143 (S): N 114.920 114.920 116.696 -1.776 RESID 143 (S): C 172.289 172.289 174.158 -1.869 RESID 143 (S): CA 57.652 57.652 58.371 -0.719 RESID 143 (S): CB 66.215 66.215 63.822 2.393 RESID 143 (S): H 8.703 8.703 8.100 0.603 RESID 144 (W): N 126.444 126.444 122.596 3.848 RESID 144 (W): C 177.307 177.307 175.162 2.145 RESID 144 (W): CA 56.875 56.875 55.188 1.687 RESID 144 (W): CB 33.364 33.364 30.957 2.407 RESID 144 (W): H 8.101 8.101 7.679 0.422 RESID 145 (G): N 108.757 108.757 108.683 0.074 RESID 145 (G): C 171.985 171.985 172.915 -0.930 RESID 145 (G): CA 46.548 46.548 43.784 2.764 RESID 145 (G): H 8.889 8.889 8.166 0.723 RESID 146 (L): N 121.579 121.579 116.097 5.482 RESID 146 (L): C 174.909 174.909 175.955 -1.046 RESID 146 (L): CA 56.175 56.175 53.774 2.401 RESID 146 (L): CB 45.163 45.163 43.121 2.042 RESID 146 (L): H 9.035 9.035 8.118 0.917 RESID 147 (A): N 121.342 121.342 124.650 -3.308 RESID 147 (A): C 175.588 175.588 176.680 -1.092 RESID 147 (A): CA 50.934 50.934 50.001 0.933 RESID 147 (A): CB 25.105 25.105 22.283 2.822 RESID 147 (A): H 8.123 8.123 8.818 -0.695 RESID 148 (G): N 106.598 106.598 106.770 -0.172 RESID 148 (G): C 171.829 171.829 172.072 -0.243 RESID 148 (G): CA 44.748 44.748 43.998 0.750 RESID 148 (G): H 9.216 9.216 7.987 1.229 RESID 149 (E): N 122.775 122.775 120.582 2.193 RESID 149 (E): C 174.078 174.078 174.058 0.020 RESID 149 (E): CA 55.802 55.802 55.835 -0.033 RESID 149 (E): CB 38.415 38.415 33.845 4.570 RESID 149 (E): H 8.493 8.493 8.352 0.141 RESID 150 (L): N 126.310 126.310 127.298 -0.988 RESID 150 (L): C 174.309 174.309 174.714 -0.405 RESID 150 (L): CA 54.942 54.942 54.744 0.198 RESID 150 (L): CB 48.491 48.491 45.552 2.939 RESID 150 (L): H 8.580 8.580 7.938 0.642 RESID 151 (G): N 109.909 109.909 113.124 -3.215 RESID 151 (G): C 170.538 170.538 171.502 -0.964 RESID 151 (G): CA 46.620 46.620 46.037 0.583 RESID 151 (G): H 8.115 8.115 8.305 -0.190 RESID 152 (F): N 111.012 111.012 114.019 -3.007 RESID 152 (F): C 171.455 171.455 172.951 -1.496 RESID 152 (F): CA 58.712 58.712 56.212 2.500 RESID 152 (F): CB 42.495 42.495 42.235 0.260 RESID 152 (F): H 8.365 8.365 8.599 -0.234 RESID 153 (D): N 119.057 119.057 119.935 -0.878 RESID 153 (D): C 176.522 176.522 175.073 1.449 RESID 153 (D): CA 53.466 53.466 53.435 0.031 RESID 153 (D): CB 45.097 45.097 43.215 1.882 RESID 153 (D): H 8.014 8.014 8.701 -0.687 RESID 154 (Y): N 123.640 123.640 126.630 -2.990 RESID 154 (Y): C 175.593 175.593 174.986 0.607 RESID 154 (Y): CA 57.888 57.888 57.294 0.594 RESID 154 (Y): CB 42.822 42.822 37.803 5.019 RESID 154 (Y): H 9.744 9.744 8.016 1.728 RESID 155 (M): N 126.409 126.409 123.810 2.599 RESID 155 (M): C 174.938 174.938 175.543 -0.605 RESID 155 (M): CA 55.410 55.410 56.224 -0.813 RESID 155 (M): CB 29.170 29.170 33.114 -3.944 RESID 155 (M): H 8.659 8.659 8.186 0.473 RESID 156 (L): N 125.396 125.396 123.548 1.848 RESID 156 (L): C 177.567 177.567 177.450 0.117 RESID 156 (L): CA 56.573 56.573 55.581 0.992 RESID 156 (L): CB 43.912 43.912 43.549 0.363 RESID 156 (L): H 9.232 9.232 8.491 0.741 RESID 157 (N): N 114.903 114.903 115.394 -0.491 RESID 157 (N): C 173.568 173.568 176.208 -2.640 RESID 157 (N): CA 53.192 53.192 55.188 -1.996 RESID 157 (N): CB 37.911 37.911 37.315 0.596 RESID 157 (N): H 8.099 8.099 8.167 -0.068 RESID 158 (E): N 114.724 114.724 117.729 -3.005 RESID 158 (E): C 176.032 176.032 177.316 -1.284 RESID 158 (E): CA 60.678 60.678 58.166 2.511 RESID 158 (E): CB 30.515 30.515 30.331 0.184 RESID 158 (E): H 8.625 8.625 8.691 -0.066 RESID 159 (H): N 111.022 111.022 115.485 -4.463 RESID 159 (H): C 173.158 173.158 173.909 -0.751 RESID 159 (H): CA 57.436 57.436 56.478 0.958 RESID 159 (H): CB 33.392 33.392 31.785 1.607 RESID 159 (H): H 8.201 8.201 8.058 0.143 RESID 160 (A): N 122.967 122.967 120.240 2.727 RESID 160 (A): C 176.212 176.212 175.215 0.997 RESID 160 (A): CA 52.322 52.322 51.816 0.506 RESID 160 (A): CB 22.426 22.426 21.382 1.044 RESID 160 (A): H 8.389 8.389 7.683 0.706 RESID 161 (L): N 116.648 116.648 117.046 -0.398 RESID 161 (L): C 174.922 174.922 175.766 -0.844 RESID 161 (L): CA 54.885 54.885 53.431 1.454 RESID 161 (L): CB 46.495 46.495 44.721 1.774 RESID 161 (L): H 8.616 8.616 8.905 -0.289 RESID 162 (F): N 121.938 121.938 120.930 1.008 RESID 162 (F): C 171.989 171.989 173.767 -1.778 RESID 162 (F): CA 57.018 57.018 55.978 1.040 RESID 162 (F): CB 44.089 44.089 42.523 1.566 RESID 162 (F): H 9.221 9.221 8.402 0.819 RESID 163 (N): N 127.932 127.932 123.161 4.771 RESID 163 (N): C 171.357 171.357 173.273 -1.916 RESID 163 (N): CA 52.949 52.949 52.468 0.481 RESID 163 (N): CB 47.040 47.040 41.928 5.112 RESID 163 (N): H 7.735 7.735 8.137 -0.402 RESID 164 (M): N 120.121 120.121 124.330 -4.209 RESID 164 (M): C 172.837 172.837 173.178 -0.341 RESID 164 (M): CA 55.914 55.914 54.926 0.988 RESID 164 (M): CB 38.643 38.643 35.874 2.769 RESID 164 (M): H 7.092 7.092 8.668 -1.576 RESID 165 (A): N 120.745 120.745 125.861 -5.116 RESID 165 (A): C 174.047 174.047 174.496 -0.449 RESID 165 (A): CA 52.414 52.414 51.599 0.815 RESID 165 (A): CB 23.143 23.143 23.154 -0.011 RESID 165 (A): H 8.370 8.370 8.640 -0.270 RESID 166 (V): N 118.385 118.385 119.366 -0.981 RESID 166 (V): C 172.556 172.556 175.324 -2.768 RESID 166 (V): CA 60.628 60.628 62.400 -1.772 RESID 166 (V): CB 36.127 36.127 32.234 3.893 RESID 166 (V): H 8.723 8.723 8.443 0.280 RESID 167 (W): N 123.258 123.258 129.199 -5.941 RESID 167 (W): C 174.016 174.016 176.040 -2.024 RESID 167 (W): CA 57.604 57.604 55.554 2.050 RESID 167 (W): CB 33.659 33.659 30.660 2.998 RESID 167 (W): H 9.312 9.312 8.468 0.844 RESID 168 (Y): N 121.455 121.455 126.983 -5.528 RESID 168 (Y): C 175.110 175.110 174.157 0.953 RESID 168 (Y): CA 57.186 57.186 57.630 -0.444 RESID 168 (Y): CB 42.440 42.440 40.456 1.984 RESID 168 (Y): H 8.398 8.398 8.219 0.179 RESID 169 (M): N 124.800 124.800 124.392 0.408 RESID 169 (M): C 172.688 172.688 174.445 -1.757 RESID 169 (M): CA 55.640 55.640 54.409 1.231 RESID 169 (M): CB 34.143 34.143 34.829 -0.686 RESID 169 (M): H 8.131 8.131 8.198 -0.067 RESID 170 (D): N 122.780 122.780 124.052 -1.272 RESID 170 (D): C 174.864 174.864 175.806 -0.942 RESID 170 (D): CA 54.883 54.883 53.058 1.825 RESID 170 (D): CB 41.678 41.678 44.996 -3.318 RESID 170 (D): H 8.191 8.191 8.187 0.004 RESID 171 (I): N 127.252 127.252 120.286 6.966 RESID 171 (I): C 174.476 174.476 174.682 -0.206 RESID 171 (I): CA 60.943 60.943 61.910 -0.967 RESID 171 (I): CB 40.521 40.521 38.066 2.455 RESID 171 (I): H 7.805 7.805 8.347 -0.542 RESID 172 (D): N 129.369 129.369 126.220 3.149 RESID 172 (D): C 174.520 174.520 175.732 -1.212 RESID 172 (D): CA 53.801 53.801 53.296 0.505 RESID 172 (D): CB 43.089 43.089 44.279 -1.190 RESID 172 (D): H 8.541 8.541 8.392 0.149 RESID 173 (T): N 118.920 118.920 117.018 1.902 RESID 173 (T): C 172.170 172.170 175.003 -2.833 RESID 173 (T): CA 60.936 60.936 62.194 -1.258 RESID 173 (T): CB 70.002 70.002 69.615 0.387 RESID 173 (T): H 8.814 8.814 8.162 0.652 RESID 176 (S): C 174.672 174.672 173.718 0.954 RESID 176 (S): CA 58.834 58.834 57.999 0.835 RESID 176 (S): CB 64.984 64.984 64.398 0.586 RESID 177 (I): N 121.645 121.645 121.784 -0.139 RESID 177 (I): C 174.945 174.945 175.028 -0.083 RESID 177 (I): CA 62.346 62.346 61.301 1.045 RESID 177 (I): CB 40.139 40.139 38.661 1.478 RESID 177 (I): H 7.993 7.993 8.326 -0.333 RESID 178 (N): N 127.223 127.223 125.385 1.838 RESID 178 (N): C 179.120 179.120 175.620 3.500 RESID 178 (N): CA 55.663 55.663 53.720 1.943 RESID 178 (N): CB 41.919 41.919 39.184 2.735 RESID 178 (N): H 7.882 7.882 8.640 -0.758 RESID 182 (A): N 124.095 124.095 123.202 0.893 RESID 182 (A): C 177.680 177.680 176.332 1.348 RESID 182 (A): CA 54.216 54.216 51.757 2.459 RESID 182 (A): CB 19.769 19.769 18.548 1.221 RESID 182 (A): H 8.100 8.100 7.984 0.116 RESID 183 (L): N 118.394 118.394 119.908 -1.514 RESID 183 (L): C 177.352 177.352 176.138 1.214 RESID 183 (L): CA 55.827 55.827 55.310 0.517 RESID 183 (L): CB 43.184 43.184 42.991 0.193 RESID 183 (L): H 7.854 7.854 7.655 0.199 RESID 184 (G): N 107.897 107.897 109.245 -1.348 RESID 184 (G): C 174.288 174.288 173.306 0.982 RESID 184 (G): CA 46.676 46.676 44.367 2.309 RESID 184 (G): H 7.883 7.883 7.824 0.059 RESID 185 (V): N 118.254 118.254 117.689 0.565 RESID 185 (V): C 175.475 175.475 175.388 0.087 RESID 185 (V): CA 63.048 63.048 61.655 1.393 RESID 185 (V): CB 33.471 33.471 32.703 0.768 RESID 185 (V): H 7.676 7.676 8.201 -0.525 RESID 186 (N): N 121.756 121.756 118.914 2.842 RESID 186 (N): C 174.724 174.724 174.249 0.475 RESID 186 (N): CA 54.593 54.593 52.846 1.747 RESID 186 (N): CB 39.898 39.898 39.477 0.421 RESID 186 (N): H 8.331 8.331 8.338 -0.007 RESID 187 (K): N 120.959 120.959 119.349 1.610 RESID 187 (K): C 174.652 174.652 176.412 -1.760 RESID 187 (K): CA 57.198 57.198 56.901 0.297 RESID 187 (K): CB 34.043 34.043 33.246 0.797 RESID 187 (K): H 8.031 8.031 8.558 -0.527 RESID 189 (K): C 176.088 176.088 175.621 0.467 RESID 189 (K): CA 57.442 57.442 55.498 1.944 RESID 190 (V): N 121.122 121.122 117.577 3.545 RESID 190 (V): C 175.545 175.545 173.970 1.575 RESID 190 (V): CA 63.121 63.121 61.516 1.605 RESID 190 (V): CB 33.948 33.948 35.449 -1.501 RESID 190 (V): H 8.067 8.067 8.307 -0.240 RESID 191 (D): N 124.022 124.022 121.020 3.002 RESID 191 (D): C 175.710 175.710 176.031 -0.321 RESID 191 (D): CA 55.269 55.269 54.885 0.384 RESID 191 (D): CB 41.978 41.978 42.809 -0.830 RESID 191 (D): H 8.282 8.282 8.570 -0.288 RESID 192 (V): N 118.928 118.928 122.827 -3.899 RESID 192 (V): C 175.433 175.433 175.122 0.311 RESID 192 (V): CA 62.820 62.820 61.482 1.338 RESID 192 (V): CB 34.105 34.105 32.991 1.114 RESID 192 (V): H 7.877 7.877 7.701 0.176 RESID 193 (D): N 124.364 124.364 126.595 -2.231 RESID 193 (D): C 176.118 176.118 175.805 0.313 RESID 193 (D): CA 55.211 55.211 54.439 0.772 RESID 193 (D): CB 42.033 42.033 41.664 0.369 RESID 193 (D): H 8.335 8.335 8.404 -0.069 RESID 198 (V): N 126.400 126.400 120.536 5.864 RESID 198 (V): C 174.600 174.600 174.225 0.375 RESID 198 (V): CA 60.440 60.440 61.660 -1.220 RESID 198 (V): CB 35.100 35.100 31.678 3.422 RESID 198 (V): H 8.474 8.474 8.003 0.471 RESID 199 (Y): N 123.900 123.900 123.449 0.451 RESID 199 (Y): C 173.600 173.600 173.846 -0.246 RESID 199 (Y): CA 55.510 55.510 55.587 -0.077 RESID 199 (Y): CB 40.630 40.630 41.069 -0.438 RESID 199 (Y): H 8.748 8.748 7.739 1.009 RESID 200 (M): N 123.700 123.700 121.573 2.127 RESID 200 (M): CA 49.420 49.420 53.671 -4.251 RESID 200 (M): H 9.057 9.057 8.546 0.511 RESID 201 (I): C 174.016 174.016 173.781 0.235 RESID 201 (I): CA 60.474 60.474 58.858 1.616 RESID 201 (I): CB 42.435 42.435 41.614 0.821 RESID 202 (G): N 113.215 113.215 110.326 2.889 RESID 202 (G): C 170.124 170.124 171.584 -1.460 RESID 202 (G): CA 47.560 47.560 44.473 3.087 RESID 202 (G): H 8.646 8.646 7.614 1.032 RESID 203 (F): N 116.782 116.782 117.944 -1.162 RESID 203 (F): C 174.063 174.063 175.642 -1.579 RESID 203 (F): CA 56.451 56.451 56.977 -0.526 RESID 203 (F): CB 45.699 45.699 43.813 1.886 RESID 203 (F): H 8.482 8.482 7.848 0.634 RESID 204 (G): N 105.936 105.936 109.764 -3.828 RESID 204 (G): C 171.097 171.097 172.109 -1.012 RESID 204 (G): CA 47.474 47.474 43.801 3.673 RESID 204 (G): H 9.003 9.003 8.269 0.734 RESID 205 (Y): N 121.196 121.196 118.084 3.112 RESID 205 (Y): C 172.994 172.994 173.584 -0.590 RESID 205 (Y): CA 57.686 57.686 56.752 0.934 RESID 205 (Y): CB 45.190 45.190 43.492 1.698 RESID 205 (Y): H 9.413 9.413 8.691 0.722 RESID 206 (K): N 126.788 126.788 122.581 4.207 RESID 206 (K): C 174.161 174.161 175.297 -1.136 RESID 206 (K): CA 55.430 55.430 54.831 0.599 RESID 206 (K): CB 35.425 35.425 33.849 1.576 RESID 206 (K): H 8.364 8.364 7.629 0.735 RESID 207 (F): N 126.168 126.168 125.658 0.510 RESID 207 (F): C 175.094 175.094 175.421 -0.327 RESID 207 (F): CA 58.690 58.690 58.994 -0.304 RESID 207 (F): CB 41.663 41.663 39.332 2.331 RESID 207 (F): H 9.308 9.308 8.097 1.211 RESID 208 (L): N 123.199 123.199 124.278 -1.079 RESID 208 (L): C 176.580 176.580 176.281 0.299 RESID 208 (L): CA 55.471 55.471 53.483 1.988 RESID 208 (L): CB 44.713 44.713 43.452 1.262 RESID 208 (L): H 8.376 8.376 7.875 0.501 RESID 209 (E): N 121.960 121.960 123.297 -1.337 RESID 209 (E): C 176.226 176.226 176.140 0.086 RESID 209 (E): CA 57.732 57.732 57.306 0.426 RESID 209 (E): CB 31.453 31.453 29.366 2.087 RESID 209 (E): H 8.500 8.500 8.657 -0.157 N HA C CA CB H RESID 3 (K): -0.305 ----- -0.887 -0.945 -0.787 0.228 RESID 4 (A): -1.837 ----- 0.008 0.788 -0.548 0.403 RESID 5 (G): -0.758 ----- -0.497 0.183 ----- 1.040 RESID 6 (D): 0.686 ----- -0.598 0.401 -0.062 0.090 RESID 7 (F): -2.247 ----- -0.777 -2.055 4.194 -0.375 RESID 8 (I): 5.156 ----- -0.902 3.358 2.607 0.620 RESID 9 (I): 3.270 ----- -0.714 0.193 1.053 0.314 RESID 10 (R): -1.101 ----- 0.022 0.033 -1.370 -0.035 RESID 11 (G): -3.975 ----- -0.753 -0.690 ----- -0.093 RESID 12 (G): -0.505 ----- -0.939 2.681 ----- 0.770 RESID 13 (F): 2.825 ----- -0.566 1.053 2.488 0.197 RESID 18 (P): ----- ----- 0.332 0.971 1.421 ----- RESID 19 (D): 1.779 ----- 0.254 1.241 0.996 -0.131 RESID 20 (D): 4.291 ----- -0.034 -0.357 1.016 0.112 RESID 21 (S): 2.584 ----- 0.346 1.481 0.598 0.303 RESID 22 (S): -0.443 ----- 1.741 1.986 -0.536 0.266 RESID 23 (S): 2.551 ----- 1.354 1.132 -1.389 -0.248 RESID 24 (D): -2.306 ----- 0.389 1.336 1.410 -0.508 RESID 25 (I): 2.708 ----- -0.815 0.365 0.684 -0.244 RESID 26 (K): 3.826 ----- 0.603 0.164 0.126 -0.036 RESID 27 (L): 1.903 ----- 1.646 1.299 -0.341 -0.038 RESID 28 (D): -3.341 ----- 0.300 1.476 -0.113 -0.211 RESID 29 (G): 2.278 ----- 0.901 2.122 ----- -0.096 RESID 30 (A): -0.140 ----- 1.691 2.472 0.489 -0.124 RESID 31 (K): -2.532 ----- 0.196 0.705 0.534 -0.908 RESID 32 (Q): 2.112 ----- -0.500 1.138 0.571 0.145 RESID 33 (R): 0.731 ----- 0.542 1.567 0.665 0.152 RESID 36 (K): ----- ----- -0.657 1.096 0.039 ----- RESID 37 (A): -0.076 ----- 0.310 0.124 2.783 -0.547 RESID 38 (T): -0.484 ----- 0.170 -0.362 2.990 -0.371 RESID 39 (V): 2.320 ----- -0.384 0.265 1.066 -0.077 RESID 40 (D): 1.785 ----- 0.305 0.461 1.413 0.073 RESID 41 (S): -2.566 ----- 0.337 0.768 -0.334 -0.358 RESID 42 (D): 0.326 ----- 0.366 1.221 2.626 0.065 RESID 43 (T): ----- ----- 1.878 -1.384 1.345 ----- RESID 44 (Q): 4.109 ----- 3.113 1.815 2.004 0.239 RESID 45 (L): 0.932 ----- -0.465 1.863 -1.282 -0.642 RESID 46 (G): -0.834 ----- -0.669 0.451 ----- 0.328 RESID 47 (L): -1.085 ----- 0.192 0.027 2.364 0.627 RESID 48 (T): -0.900 ----- -0.600 -0.154 0.811 -0.151 RESID 49 (F): -2.355 ----- -1.191 0.023 3.189 0.350 RESID 50 (T): 0.700 ----- -0.014 1.624 4.078 0.451 RESID 51 (Y): 1.879 ----- -1.031 0.631 3.242 0.541 RESID 52 (M): 3.776 ----- -0.302 -3.751 -4.071 -0.112 RESID 53 (F): -1.639 ----- -1.216 1.586 -1.843 -1.287 RESID 54 (A): -1.386 ----- -1.659 -2.018 5.932 -0.358 RESID 55 (D): -3.734 ----- -0.432 4.226 -0.978 0.211 RESID 56 (K): -8.093 ----- 0.496 -0.528 3.665 -0.678 RESID 57 (W): -7.002 ----- -0.725 0.023 1.716 -1.218 RESID 58 (G): 0.137 ----- 0.796 0.326 ----- 1.004 RESID 59 (V): -7.874 ----- -1.889 -1.213 3.279 1.078 RESID 60 (E): -1.023 ----- -0.412 -0.303 2.429 0.902 RESID 61 (L): 2.386 ----- -0.627 0.716 0.646 0.590 RESID 62 (V): 6.055 ----- -0.381 0.777 2.480 0.959 RESID 63 (A): 2.020 ----- -0.743 -1.044 1.363 0.643 RESID 64 (A): -3.300 ----- -0.103 0.473 1.935 -0.395 RESID 65 (T): -8.641 ----- 2.602 1.754 -0.882 -0.056 RESID 67 (F): 5.867 ----- ----- -0.873 ----- 0.707 RESID 74 (K): ----- ----- 1.916 0.257 2.191 ----- RESID 75 (G): -0.466 ----- 1.003 2.184 ----- 0.123 RESID 76 (L): -2.787 ----- -0.251 -1.122 2.811 -1.410 RESID 79 (G): ----- ----- 2.203 2.537 ----- ----- RESID 80 (L): 7.028 ----- -0.037 0.065 0.087 1.011 RESID 81 (D): 3.788 ----- 3.131 1.751 -0.150 -0.306 RESID 91 (P): ----- ----- -0.604 -1.361 1.516 ----- RESID 92 (A): 0.003 ----- 0.438 1.448 0.037 1.113 RESID 93 (T): 0.855 ----- -1.672 0.844 0.995 0.195 RESID 94 (L): 1.578 ----- 1.003 -0.144 1.646 0.442 RESID 95 (L): -1.077 ----- 0.474 1.246 -0.103 0.534 RESID 96 (L): 2.864 ----- -0.660 1.548 0.594 -0.420 RESID 97 (Q): -0.485 ----- -0.342 0.559 6.853 0.471 RESID 98 (Y): 0.817 ----- -1.840 -1.065 0.608 -0.085 RESID 99 (Y): 2.063 ----- -0.161 -1.051 1.341 0.141 RESID 100 (P): ----- ----- 1.380 0.832 0.948 ----- RESID 101 (M): -4.873 ----- 2.567 -0.732 -1.390 1.263 RESID 102 (G): 9.954 ----- 1.558 2.345 ----- 1.073 RESID 103 (G): -1.198 ----- -1.123 2.140 ----- 0.820 RESID 104 (T): -6.762 ----- -0.363 -0.208 3.168 -0.729 RESID 105 (N): ----- ----- 0.017 0.268 0.570 ----- RESID 106 (S): -3.432 ----- 1.077 0.362 1.716 -0.218 RESID 107 (A): 3.601 ----- -0.797 1.315 0.596 0.355 RESID 108 (F): -0.110 ----- -1.537 -1.210 1.460 -0.049 RESID 109 (Q): 5.470 ----- -2.061 -0.809 0.316 0.456 RESID 110 (P): ----- ----- -0.776 -0.291 1.812 ----- RESID 111 (Y): -0.312 ----- 0.338 1.029 -0.852 0.007 RESID 112 (G): -4.374 ----- -0.703 0.977 ----- -0.824 RESID 113 (G): -0.493 ----- -0.714 0.875 ----- 0.008 RESID 114 (L): 5.202 ----- 0.792 1.870 3.939 0.707 RESID 115 (G): 5.966 ----- -1.223 2.151 ----- 0.377 RESID 116 (V): 4.844 ----- -0.909 1.425 1.386 -0.296 RESID 117 (N): 4.335 ----- -2.165 0.210 2.164 0.760 RESID 118 (Y): 3.466 ----- 0.308 1.445 2.308 1.128 RESID 119 (T): 8.539 ----- -2.599 2.759 2.051 0.096 RESID 120 (T): 3.612 ----- -2.825 -1.394 1.649 -0.790 RESID 121 (F): ----- ----- -0.508 ----- 3.441 ----- RESID 122 (F): -6.610 ----- -2.166 -0.191 0.843 0.152 RESID 123 (D): -4.621 ----- 0.459 1.950 -2.833 0.296 RESID 124 (E): ----- ----- 1.138 3.428 -1.332 ----- RESID 125 (D): 6.266 ----- -1.038 -1.117 2.086 0.623 RESID 126 (L): 10.785 ----- -0.966 0.537 3.140 0.839 RESID 127 (A): 2.512 ----- 2.332 0.703 0.839 0.223 RESID 129 (N): ----- ----- 1.249 ----- -2.618 ----- RESID 130 (R): -6.667 ----- 2.351 -2.235 -0.044 -1.348 RESID 131 (K): 3.552 ----- 2.991 2.311 0.739 -0.321 RESID 132 (A): 0.655 ----- -0.143 1.198 0.891 -0.044 RESID 133 (Q): -1.195 ----- -1.607 1.224 0.172 -0.573 RESID 134 (G): -4.790 ----- 0.204 0.300 ----- -0.051 RESID 135 (F): 2.081 ----- 0.427 2.929 0.763 0.983 RESID 136 (S): 0.525 ----- 0.430 1.650 2.587 0.256 RESID 137 (S): -2.497 ----- -1.485 1.358 0.522 0.045 RESID 138 (M): -2.132 ----- -2.776 0.012 3.608 -0.081 RESID 141 (Q): ----- ----- 0.553 ----- 2.204 ----- RESID 142 (D): 5.870 ----- 0.053 2.927 0.296 0.568 RESID 143 (S): -1.776 ----- -1.869 -0.719 2.393 0.603 RESID 144 (W): 3.848 ----- 2.145 1.687 2.407 0.422 RESID 145 (G): 0.074 ----- -0.930 2.764 ----- 0.723 RESID 146 (L): 5.482 ----- -1.046 2.401 2.042 0.917 RESID 147 (A): -3.308 ----- -1.092 0.933 2.822 -0.695 RESID 148 (G): -0.172 ----- -0.243 0.750 ----- 1.229 RESID 149 (E): 2.193 ----- 0.020 -0.033 4.570 0.141 RESID 150 (L): -0.988 ----- -0.405 0.198 2.939 0.642 RESID 151 (G): -3.215 ----- -0.964 0.583 ----- -0.190 RESID 152 (F): -3.007 ----- -1.496 2.500 0.260 -0.234 RESID 153 (D): -0.878 ----- 1.449 0.031 1.882 -0.687 RESID 154 (Y): -2.990 ----- 0.607 0.594 5.019 1.728 RESID 155 (M): 2.599 ----- -0.605 -0.813 -3.944 0.473 RESID 156 (L): 1.848 ----- 0.117 0.992 0.363 0.741 RESID 157 (N): -0.491 ----- -2.640 -1.996 0.596 -0.068 RESID 158 (E): -3.005 ----- -1.284 2.511 0.184 -0.066 RESID 159 (H): -4.463 ----- -0.751 0.958 1.607 0.143 RESID 160 (A): 2.727 ----- 0.997 0.506 1.044 0.706 RESID 161 (L): -0.398 ----- -0.844 1.454 1.774 -0.289 RESID 162 (F): 1.008 ----- -1.778 1.040 1.566 0.819 RESID 163 (N): 4.771 ----- -1.916 0.481 5.112 -0.402 RESID 164 (M): -4.209 ----- -0.341 0.988 2.769 -1.576 RESID 165 (A): -5.116 ----- -0.449 0.815 -0.011 -0.270 RESID 166 (V): -0.981 ----- -2.768 -1.772 3.893 0.280 RESID 167 (W): -5.941 ----- -2.024 2.050 2.998 0.844 RESID 168 (Y): -5.528 ----- 0.953 -0.444 1.984 0.179 RESID 169 (M): 0.408 ----- -1.757 1.231 -0.686 -0.067 RESID 170 (D): -1.272 ----- -0.942 1.825 -3.318 0.004 RESID 171 (I): 6.966 ----- -0.206 -0.967 2.455 -0.542 RESID 172 (D): 3.149 ----- -1.212 0.505 -1.190 0.149 RESID 173 (T): 1.902 ----- -2.833 -1.258 0.387 0.652 RESID 176 (S): ----- ----- 0.954 0.835 0.586 ----- RESID 177 (I): -0.139 ----- -0.083 1.045 1.478 -0.333 RESID 178 (N): 1.838 ----- 3.500 1.943 2.735 -0.758 RESID 182 (A): 0.893 ----- 1.348 2.459 1.221 0.116 RESID 183 (L): -1.514 ----- 1.214 0.517 0.193 0.199 RESID 184 (G): -1.348 ----- 0.982 2.309 ----- 0.059 RESID 185 (V): 0.565 ----- 0.087 1.393 0.768 -0.525 RESID 186 (N): 2.842 ----- 0.475 1.747 0.421 -0.007 RESID 187 (K): 1.610 ----- -1.760 0.297 0.797 -0.527 RESID 189 (K): ----- ----- 0.467 1.944 ----- ----- RESID 190 (V): 3.545 ----- 1.575 1.605 -1.501 -0.240 RESID 191 (D): 3.002 ----- -0.321 0.384 -0.830 -0.288 RESID 192 (V): -3.899 ----- 0.311 1.338 1.114 0.176 RESID 193 (D): -2.231 ----- 0.313 0.772 0.369 -0.069 RESID 198 (V): 5.864 ----- 0.375 -1.220 3.422 0.471 RESID 199 (Y): 0.451 ----- -0.246 -0.077 -0.438 1.009 RESID 200 (M): 2.127 ----- ----- -4.251 ----- 0.511 RESID 201 (I): ----- ----- 0.235 1.616 0.821 ----- RESID 202 (G): 2.889 ----- -1.460 3.087 ----- 1.032 RESID 203 (F): -1.162 ----- -1.579 -0.526 1.886 0.634 RESID 204 (G): -3.828 ----- -1.012 3.673 ----- 0.734 RESID 205 (Y): 3.112 ----- -0.590 0.934 1.698 0.722 RESID 206 (K): 4.207 ----- -1.136 0.599 1.576 0.735 RESID 207 (F): 0.510 ----- -0.327 -0.304 2.331 1.211 RESID 208 (L): -1.079 ----- 0.299 1.988 1.262 0.501 RESID 209 (E): -1.337 ----- 0.086 0.426 2.087 -0.157 DATA CS_STAT_INFO N RMS: 3.583 ppm Count: 154 Average Difference: -0.364 +/- 3.576 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 169 Average Difference: 0.140 +/- 1.246 ppm DATA CS_STAT_INFO CA RMS: 1.506 ppm Count: 168 Average Difference: -0.689 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 2.113 ppm Count: 148 Average Difference: -1.191 +/- 1.751 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 154 Average Difference: -0.150 +/- 0.585 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 173.905 1.488 RESID 2 (H): CA 53.804 53.804 54.923 -1.119 RESID 2 (H): CB 30.780 30.780 29.899 0.881 RESID 3 (K): N 121.908 121.908 122.433 -0.525 RESID 3 (K): C 173.475 173.475 175.253 -1.778 RESID 3 (K): CA 55.027 55.027 55.018 0.009 RESID 3 (K): CB 35.200 35.200 35.003 0.197 RESID 3 (K): H 8.608 8.608 7.845 0.763 RESID 4 (A): N 120.771 120.771 126.239 -5.468 RESID 4 (A): C 178.118 178.118 178.043 0.075 RESID 4 (A): CA 53.439 53.439 53.369 0.070 RESID 4 (A): CB 18.049 18.049 18.662 -0.613 RESID 4 (A): H 8.581 8.581 8.560 0.021 RESID 5 (G): N 112.807 112.807 112.021 0.786 RESID 5 (G): C 173.788 173.788 174.411 -0.623 RESID 5 (G): CA 44.820 44.820 44.731 0.089 RESID 5 (G): H 9.170 9.170 8.489 0.681 RESID 6 (D): N 121.504 121.504 121.829 -0.325 RESID 6 (D): C 174.307 174.307 174.874 -0.567 RESID 6 (D): CA 55.818 55.818 54.883 0.935 RESID 6 (D): CB 41.575 41.575 42.135 -0.559 RESID 6 (D): H 7.619 7.619 7.756 -0.137 RESID 7 (F): N 121.212 121.212 118.109 3.103 RESID 7 (F): C 174.030 174.030 173.777 0.253 RESID 7 (F): CA 56.601 56.601 54.790 1.811 RESID 7 (F): CB 43.076 43.076 39.294 3.782 RESID 7 (F): H 8.285 8.285 8.132 0.153 RESID 8 (I): N 128.185 128.185 119.442 8.743 RESID 8 (I): C 173.961 173.961 174.411 -0.450 RESID 8 (I): CA 61.723 61.723 59.032 2.691 RESID 8 (I): CB 43.669 43.669 41.208 2.462 RESID 8 (I): H 9.245 9.245 7.970 1.275 RESID 9 (I): N 125.624 125.624 123.282 2.342 RESID 9 (I): C 173.731 173.731 174.950 -1.219 RESID 9 (I): CA 60.290 60.290 59.492 0.798 RESID 9 (I): CB 42.091 42.091 37.652 4.439 RESID 9 (I): H 8.628 8.628 8.358 0.270 RESID 10 (R): N 125.025 125.025 127.382 -2.357 RESID 10 (R): C 175.074 175.074 174.603 0.471 RESID 10 (R): CA 54.494 54.494 53.734 0.760 RESID 10 (R): CB 32.772 32.772 34.112 -1.340 RESID 10 (R): H 9.225 9.225 9.077 0.148 RESID 11 (G): N 106.141 106.141 112.421 -6.280 RESID 11 (G): C 171.959 171.959 172.295 -0.336 RESID 11 (G): CA 45.207 45.207 46.012 -0.805 RESID 11 (G): H 8.885 8.885 8.839 0.046 RESID 12 (G): N 107.818 107.818 108.366 -0.548 RESID 12 (G): C 171.465 171.465 171.906 -0.441 RESID 12 (G): CA 47.313 47.313 43.508 3.805 RESID 12 (G): H 8.433 8.433 7.987 0.446 RESID 13 (F): N 120.233 120.233 114.775 5.458 RESID 13 (F): C 174.056 174.056 174.309 -0.253 RESID 13 (F): CA 57.151 57.151 56.247 0.904 RESID 13 (F): CB 41.625 41.625 41.651 -0.026 RESID 13 (F): H 8.606 8.606 7.921 0.685 RESID 18 (P): C 176.552 176.552 175.866 0.686 RESID 18 (P): CA 64.091 64.091 62.920 1.171 RESID 18 (P): CB 33.649 33.649 32.428 1.221 RESID 19 (D): N 121.094 121.094 119.185 1.909 RESID 19 (D): C 176.047 176.047 175.477 0.570 RESID 19 (D): CA 55.274 55.274 54.220 1.054 RESID 19 (D): CB 42.043 42.043 41.300 0.743 RESID 19 (D): H 8.372 8.372 8.428 -0.056 RESID 20 (D): N 123.179 123.179 118.722 4.457 RESID 20 (D): C 176.790 176.790 177.298 -0.508 RESID 20 (D): CA 55.095 55.095 55.588 -0.493 RESID 20 (D): CB 41.834 41.834 40.811 1.023 RESID 20 (D): H 8.357 8.357 8.099 0.258 RESID 21 (S): N 117.319 117.319 114.379 2.940 RESID 21 (S): C 175.218 175.218 174.375 0.843 RESID 21 (S): CA 60.134 60.134 60.121 0.013 RESID 21 (S): CB 64.701 64.701 63.489 1.212 RESID 21 (S): H 8.398 8.398 8.533 -0.135 RESID 22 (S): N 117.994 117.994 114.936 3.058 RESID 22 (S): C 174.877 174.877 172.867 2.010 RESID 22 (S): CA 59.839 59.839 57.861 1.978 RESID 22 (S): CB 64.669 64.669 64.609 0.060 RESID 22 (S): H 8.314 8.314 7.836 0.478 RESID 23 (S): N 117.809 117.809 118.033 -0.224 RESID 23 (S): C 174.298 174.298 172.625 1.673 RESID 23 (S): CA 59.629 59.629 57.688 1.941 RESID 23 (S): CB 64.802 64.802 63.921 0.881 RESID 23 (S): H 8.143 8.143 7.907 0.236 RESID 24 (D): N 122.829 122.829 120.990 1.839 RESID 24 (D): C 176.250 176.250 176.356 -0.106 RESID 24 (D): CA 55.493 55.493 54.149 1.344 RESID 24 (D): CB 41.841 41.841 42.275 -0.434 RESID 24 (D): H 8.234 8.234 8.686 -0.452 RESID 25 (I): N 120.717 120.717 117.137 3.580 RESID 25 (I): C 176.204 176.204 175.344 0.860 RESID 25 (I): CA 62.556 62.556 61.970 0.586 RESID 25 (I): CB 39.668 39.668 38.520 1.148 RESID 25 (I): H 7.884 7.884 7.702 0.182 RESID 26 (K): N 124.527 124.527 120.517 4.010 RESID 26 (K): C 176.616 176.616 176.624 -0.008 RESID 26 (K): CA 57.192 57.192 56.529 0.663 RESID 26 (K): CB 33.809 33.809 33.647 0.162 RESID 26 (K): H 8.164 8.164 7.689 0.475 RESID 27 (L): N 123.292 123.292 120.720 2.572 RESID 27 (L): C 177.077 177.077 176.396 0.681 RESID 27 (L): CA 56.173 56.173 54.840 1.333 RESID 27 (L): CB 43.317 43.317 41.533 1.784 RESID 27 (L): H 8.100 8.100 8.223 -0.123 RESID 28 (D): N 121.059 121.059 119.874 1.185 RESID 28 (D): C 176.929 176.929 177.135 -0.206 RESID 28 (D): CA 55.348 55.348 55.891 -0.543 RESID 28 (D): CB 42.075 42.075 41.055 1.020 RESID 28 (D): H 8.209 8.209 8.485 -0.276 RESID 29 (G): N 110.032 110.032 104.007 6.025 RESID 29 (G): C 174.364 174.364 172.976 1.388 RESID 29 (G): CA 46.878 46.878 44.884 1.994 RESID 29 (G): H 8.274 8.274 8.029 0.245 RESID 30 (A): N 124.102 124.102 123.394 0.708 RESID 30 (A): C 178.005 178.005 177.619 0.386 RESID 30 (A): CA 53.824 53.824 53.249 0.575 RESID 30 (A): CB 20.127 20.127 20.389 -0.262 RESID 30 (A): H 8.085 8.085 8.262 -0.177 RESID 31 (K): N 119.810 119.810 117.115 2.695 RESID 31 (K): C 176.650 176.650 176.268 0.382 RESID 31 (K): CA 57.472 57.472 56.608 0.864 RESID 31 (K): CB 33.948 33.948 33.999 -0.051 RESID 31 (K): H 8.075 8.075 8.304 -0.229 RESID 32 (Q): N 121.045 121.045 119.513 1.532 RESID 32 (Q): C 175.862 175.862 175.860 0.002 RESID 32 (Q): CA 56.939 56.939 56.308 0.631 RESID 32 (Q): CB 30.194 30.194 29.510 0.684 RESID 32 (Q): H 8.182 8.182 8.395 -0.213 RESID 33 (R): N 122.683 122.683 122.016 0.667 RESID 33 (R): C 176.492 176.492 176.677 -0.185 RESID 33 (R): CA 57.082 57.082 56.380 0.702 RESID 33 (R): CB 31.952 31.952 31.511 0.441 RESID 33 (R): H 8.288 8.288 8.520 -0.232 RESID 36 (K): C 176.028 176.028 175.124 0.904 RESID 36 (K): CA 57.223 57.223 57.163 0.060 RESID 36 (K): CB 34.262 34.262 33.358 0.904 RESID 37 (A): N 125.793 125.793 123.376 2.417 RESID 37 (A): C 177.567 177.567 176.614 0.953 RESID 37 (A): CA 53.568 53.568 52.095 1.473 RESID 37 (A): CB 20.408 20.408 20.048 0.360 RESID 37 (A): H 8.329 8.329 7.718 0.611 RESID 38 (T): N 113.398 113.398 114.063 -0.665 RESID 38 (T): C 174.556 174.556 175.248 -0.692 RESID 38 (T): CA 62.551 62.551 61.344 1.207 RESID 38 (T): CB 71.054 71.054 69.445 1.609 RESID 38 (T): H 8.007 8.007 7.703 0.304 RESID 39 (V): N 120.865 120.865 121.331 -0.466 RESID 39 (V): C 175.523 175.523 175.681 -0.158 RESID 39 (V): CA 63.100 63.100 63.374 -0.274 RESID 39 (V): CB 34.044 34.044 31.803 2.241 RESID 39 (V): H 8.043 8.043 8.447 -0.404 RESID 40 (D): N 124.053 124.053 119.688 4.365 RESID 40 (D): C 176.132 176.132 175.290 0.842 RESID 40 (D): CA 55.281 55.281 54.659 0.622 RESID 40 (D): CB 42.219 42.219 41.009 1.210 RESID 40 (D): H 8.333 8.333 8.307 0.026 RESID 41 (S): N 115.655 115.655 117.864 -2.209 RESID 41 (S): C 174.147 174.147 174.477 -0.330 RESID 41 (S): CA 59.367 59.367 58.549 0.818 RESID 41 (S): CB 65.027 65.027 63.476 1.551 RESID 41 (S): H 8.142 8.142 8.343 -0.201 RESID 42 (D): N 123.005 123.005 126.690 -3.685 RESID 42 (D): C 176.578 176.578 175.915 0.663 RESID 42 (D): CA 55.439 55.439 55.161 0.278 RESID 42 (D): CB 42.404 42.404 41.239 1.165 RESID 42 (D): H 8.433 8.433 8.815 -0.382 RESID 43 (T): C 176.244 176.244 175.187 1.057 RESID 43 (T): CA 62.772 62.772 62.606 0.166 RESID 43 (T): CB 71.018 71.018 69.556 1.462 RESID 44 (Q): N 123.824 123.824 122.112 1.712 RESID 44 (Q): C 177.061 177.061 175.615 1.446 RESID 44 (Q): CA 57.279 57.279 55.835 1.444 RESID 44 (Q): CB 33.662 33.662 29.463 4.199 RESID 44 (Q): H 8.270 8.270 7.566 0.704 RESID 45 (L): N 122.159 122.159 126.475 -4.316 RESID 45 (L): C 176.419 176.419 175.945 0.474 RESID 45 (L): CA 56.118 56.118 54.207 1.911 RESID 45 (L): CB 42.621 42.621 45.199 -2.578 RESID 45 (L): H 7.940 7.940 8.516 -0.576 RESID 46 (G): N 107.861 107.861 108.105 -0.244 RESID 46 (G): C 171.538 171.538 172.009 -0.471 RESID 46 (G): CA 44.775 44.775 45.558 -0.783 RESID 46 (G): H 8.566 8.566 7.973 0.593 RESID 47 (L): N 122.959 122.959 123.599 -0.640 RESID 47 (L): C 175.422 175.422 175.330 0.092 RESID 47 (L): CA 54.331 54.331 53.719 0.612 RESID 47 (L): CB 48.343 48.343 45.629 2.714 RESID 47 (L): H 8.457 8.457 8.017 0.440 RESID 48 (T): N 112.144 112.144 115.903 -3.759 RESID 48 (T): C 172.347 172.347 173.013 -0.666 RESID 48 (T): CA 59.573 59.573 61.475 -1.902 RESID 48 (T): CB 72.843 72.843 71.784 1.059 RESID 48 (T): H 8.814 8.814 9.159 -0.345 RESID 49 (F): N 118.787 118.787 127.502 -8.715 RESID 49 (F): C 174.623 174.623 175.455 -0.832 RESID 49 (F): CA 55.737 55.737 56.877 -1.140 RESID 49 (F): CB 42.986 42.986 39.048 3.938 RESID 49 (F): H 8.455 8.455 8.709 -0.254 RESID 50 (T): N 121.279 121.279 119.964 1.315 RESID 50 (T): C 173.272 173.272 173.355 -0.083 RESID 50 (T): CA 63.315 63.315 62.090 1.225 RESID 50 (T): CB 74.327 74.327 70.075 4.252 RESID 50 (T): H 9.372 9.372 8.568 0.804 RESID 51 (Y): N 126.005 126.005 122.305 3.700 RESID 51 (Y): C 174.837 174.837 174.378 0.459 RESID 51 (Y): CA 56.860 56.860 57.187 -0.327 RESID 51 (Y): CB 42.447 42.447 41.756 0.691 RESID 51 (Y): H 9.157 9.157 8.326 0.831 RESID 52 (M): N 127.601 127.601 121.883 5.718 RESID 52 (M): C 174.466 174.466 175.343 -0.877 RESID 52 (M): CA 53.171 53.171 54.797 -1.626 RESID 52 (M): CB 29.467 29.467 34.549 -5.082 RESID 52 (M): H 7.998 7.998 8.584 -0.586 RESID 53 (F): N 123.918 123.918 122.218 1.700 RESID 53 (F): C 173.685 173.685 175.852 -2.167 RESID 53 (F): CA 57.614 57.614 56.719 0.895 RESID 53 (F): CB 40.111 40.111 42.356 -2.245 RESID 53 (F): H 7.762 7.762 9.511 -1.749 RESID 54 (A): N 125.892 125.892 123.208 2.684 RESID 54 (A): C 174.976 174.976 178.802 -3.826 RESID 54 (A): CA 51.443 51.443 53.579 -2.136 RESID 54 (A): CB 23.534 23.534 19.063 4.471 RESID 54 (A): H 8.396 8.396 8.670 -0.274 RESID 55 (D): N 118.951 118.951 118.913 0.038 RESID 55 (D): C 174.777 174.777 175.490 -0.713 RESID 55 (D): CA 59.139 59.139 56.984 2.155 RESID 55 (D): CB 40.948 40.948 40.908 0.040 RESID 55 (D): H 8.632 8.632 8.898 -0.266 RESID 56 (K): N 106.363 106.363 113.783 -7.420 RESID 56 (K): C 174.930 174.930 174.623 0.307 RESID 56 (K): CA 55.870 55.870 56.492 -0.622 RESID 56 (K): CB 35.437 35.437 31.187 4.250 RESID 56 (K): H 7.300 7.300 8.523 -1.223 RESID 57 (W): N 115.784 115.784 122.838 -7.054 RESID 57 (W): C 173.960 173.960 175.163 -1.203 RESID 57 (W): CA 55.957 55.957 57.439 -1.482 RESID 57 (W): CB 35.176 35.176 33.233 1.943 RESID 57 (W): H 6.612 6.612 8.164 -1.552 RESID 58 (G): N 107.657 107.657 111.083 -3.426 RESID 58 (G): C 172.720 172.720 172.164 0.556 RESID 58 (G): CA 45.784 45.784 44.906 0.878 RESID 58 (G): H 9.271 9.271 8.583 0.688 RESID 59 (V): N 118.434 118.434 126.114 -7.680 RESID 59 (V): C 172.973 172.973 174.503 -1.530 RESID 59 (V): CA 60.638 60.638 60.983 -0.345 RESID 59 (V): CB 36.036 36.036 34.042 1.994 RESID 59 (V): H 9.080 9.080 8.974 0.106 RESID 60 (E): N 127.915 127.915 126.027 1.888 RESID 60 (E): C 174.464 174.464 174.468 -0.004 RESID 60 (E): CA 53.751 53.751 53.960 -0.209 RESID 60 (E): CB 36.042 36.042 34.312 1.730 RESID 60 (E): H 9.431 9.431 8.918 0.513 RESID 61 (L): N 127.764 127.764 118.593 9.171 RESID 61 (L): C 174.746 174.746 175.669 -0.923 RESID 61 (L): CA 53.991 53.991 54.076 -0.085 RESID 61 (L): CB 46.880 46.880 43.728 3.152 RESID 61 (L): H 8.730 8.730 8.181 0.549 RESID 62 (V): N 126.465 126.465 123.752 2.713 RESID 62 (V): C 174.453 174.453 175.123 -0.670 RESID 62 (V): CA 62.285 62.285 61.025 1.260 RESID 62 (V): CB 35.086 35.086 33.314 1.772 RESID 62 (V): H 9.068 9.068 8.885 0.183 RESID 63 (A): N 130.444 130.444 126.596 3.848 RESID 63 (A): C 174.030 174.030 175.261 -1.231 RESID 63 (A): CA 51.250 51.250 51.698 -0.448 RESID 63 (A): CB 23.503 23.503 21.483 2.020 RESID 63 (A): H 9.124 9.124 9.048 0.076 RESID 64 (A): N 121.285 121.285 125.486 -4.201 RESID 64 (A): C 176.843 176.843 175.308 1.535 RESID 64 (A): CA 52.170 52.170 51.787 0.383 RESID 64 (A): CB 23.172 23.172 22.136 1.036 RESID 64 (A): H 7.995 7.995 8.378 -0.383 RESID 65 (T): N 109.734 109.734 114.700 -4.966 RESID 65 (T): C 176.739 176.739 173.414 3.325 RESID 65 (T): CA 61.660 61.660 58.640 3.020 RESID 65 (T): CB 68.341 68.341 70.377 -2.036 RESID 65 (T): H 8.108 8.108 8.430 -0.322 RESID 67 (F): N 123.676 123.676 114.663 9.013 RESID 67 (F): CA 56.849 56.849 57.859 -1.010 RESID 67 (F): H 8.382 8.382 8.343 0.039 RESID 74 (K): C 177.704 177.704 177.584 0.120 RESID 74 (K): CA 56.028 56.028 56.794 -0.766 RESID 74 (K): CB 34.062 34.062 32.556 1.506 RESID 75 (G): N 108.841 108.841 106.895 1.946 RESID 75 (G): C 174.405 174.405 173.312 1.093 RESID 75 (G): CA 46.712 46.712 44.380 2.332 RESID 75 (G): H 8.069 8.069 7.805 0.264 RESID 76 (L): N 120.093 120.093 119.743 0.350 RESID 76 (L): C 176.997 176.997 177.106 -0.109 RESID 76 (L): CA 56.180 56.180 54.555 1.625 RESID 76 (L): CB 45.997 45.997 41.957 4.040 RESID 76 (L): H 7.623 7.623 8.361 -0.738 RESID 79 (G): C 175.675 175.675 171.694 3.981 RESID 79 (G): CA 47.099 47.099 44.601 2.498 RESID 80 (L): N 130.062 130.062 121.833 8.229 RESID 80 (L): C 176.062 176.062 175.180 0.882 RESID 80 (L): CA 55.404 55.404 55.257 0.147 RESID 80 (L): CB 43.006 43.006 43.669 -0.663 RESID 80 (L): H 9.441 9.441 8.166 1.275 RESID 81 (D): N 124.816 124.816 126.721 -1.905 RESID 81 (D): C 178.992 178.992 176.410 2.582 RESID 81 (D): CA 55.769 55.769 53.956 1.813 RESID 81 (D): CB 41.947 41.947 41.437 0.510 RESID 81 (D): H 7.854 7.854 8.519 -0.665 RESID 91 (P): C 175.297 175.297 175.364 -0.067 RESID 91 (P): CA 61.833 61.833 63.183 -1.350 RESID 91 (P): CB 33.531 33.531 32.627 0.904 RESID 92 (A): N 123.521 123.521 121.227 2.294 RESID 92 (A): C 175.643 175.643 175.941 -0.298 RESID 92 (A): CA 52.675 52.675 50.920 1.755 RESID 92 (A): CB 22.725 22.725 22.621 0.104 RESID 92 (A): H 8.829 8.829 8.163 0.666 RESID 93 (T): N 117.599 117.599 116.614 0.985 RESID 93 (T): C 171.440 171.440 173.044 -1.604 RESID 93 (T): CA 62.066 62.066 61.020 1.046 RESID 93 (T): CB 72.352 72.352 71.258 1.094 RESID 93 (T): H 8.237 8.237 8.379 -0.142 RESID 94 (L): N 129.530 129.530 128.864 0.666 RESID 94 (L): C 174.995 174.995 174.141 0.854 RESID 94 (L): CA 54.194 54.194 53.684 0.510 RESID 94 (L): CB 47.165 47.165 44.889 2.276 RESID 94 (L): H 8.732 8.732 8.444 0.288 RESID 95 (L): N 124.181 124.181 123.168 1.013 RESID 95 (L): C 175.270 175.270 174.532 0.738 RESID 95 (L): CA 55.533 55.533 54.548 0.985 RESID 95 (L): CB 46.672 46.672 46.339 0.333 RESID 95 (L): H 9.485 9.485 8.839 0.646 RESID 96 (L): N 123.444 123.444 121.351 2.093 RESID 96 (L): C 174.997 174.997 175.002 -0.005 RESID 96 (L): CA 55.313 55.313 54.090 1.223 RESID 96 (L): CB 45.148 45.148 45.992 -0.845 RESID 96 (L): H 8.836 8.836 9.128 -0.292 RESID 97 (Q): N 121.545 121.545 122.069 -0.524 RESID 97 (Q): C 174.324 174.324 174.006 0.318 RESID 97 (Q): CA 55.388 55.388 54.222 1.166 RESID 97 (Q): CB 37.524 37.524 33.005 4.519 RESID 97 (Q): H 9.566 9.566 8.687 0.879 RESID 98 (Y): N 122.246 122.246 117.839 4.407 RESID 98 (Y): C 173.409 173.409 176.061 -2.652 RESID 98 (Y): CA 55.655 55.655 56.280 -0.625 RESID 98 (Y): CB 43.208 43.208 41.497 1.711 RESID 98 (Y): H 9.053 9.053 9.401 -0.348 RESID 99 (Y): N 126.872 126.872 125.886 0.986 RESID 99 (Y): C 175.310 175.310 175.124 0.186 RESID 99 (Y): CA 54.756 54.756 57.071 -2.315 RESID 99 (Y): CB 39.635 39.635 37.496 2.139 RESID 99 (Y): H 8.344 8.344 8.135 0.209 RESID 100 (P): C 178.304 178.304 176.690 1.614 RESID 100 (P): CA 65.410 65.410 64.641 0.769 RESID 100 (P): CB 33.107 33.107 32.231 0.876 RESID 101 (M): N 114.703 114.703 116.931 -2.228 RESID 101 (M): C 178.218 178.218 175.497 2.721 RESID 101 (M): CA 54.147 54.147 55.119 -0.972 RESID 101 (M): CB 30.956 30.956 34.459 -3.503 RESID 101 (M): H 9.432 9.432 7.868 1.564 RESID 102 (G): N 117.671 117.671 106.689 10.982 RESID 102 (G): C 175.611 175.611 174.482 1.129 RESID 102 (G): CA 47.452 47.452 45.644 1.808 RESID 102 (G): H 8.671 8.671 7.881 0.790 RESID 103 (G): N 111.298 111.298 112.840 -1.542 RESID 103 (G): C 174.054 174.054 174.597 -0.543 RESID 103 (G): CA 46.820 46.820 45.310 1.510 RESID 103 (G): H 9.436 9.436 8.265 1.171 RESID 104 (T): N 109.330 109.330 118.065 -8.735 RESID 104 (T): C 174.248 174.248 174.730 -0.482 RESID 104 (T): CA 61.454 61.454 60.325 1.129 RESID 104 (T): CB 72.711 72.711 69.241 3.470 RESID 104 (T): H 7.321 7.321 7.664 -0.343 RESID 105 (N): C 175.032 175.032 174.728 0.304 RESID 105 (N): CA 53.413 53.413 53.134 0.279 RESID 105 (N): CB 38.843 38.843 38.298 0.545 RESID 106 (S): N 113.116 113.116 115.025 -1.909 RESID 106 (S): C 175.961 175.961 174.675 1.286 RESID 106 (S): CA 59.289 59.289 57.895 1.394 RESID 106 (S): CB 65.208 65.208 63.374 1.833 RESID 106 (S): H 7.487 7.487 7.395 0.092 RESID 107 (A): N 132.317 132.317 125.627 6.690 RESID 107 (A): C 176.554 176.554 176.879 -0.325 RESID 107 (A): CA 54.999 54.999 52.966 2.033 RESID 107 (A): CB 19.530 19.530 19.263 0.267 RESID 107 (A): H 8.891 8.891 8.506 0.385 RESID 108 (F): N 116.265 116.265 114.386 1.879 RESID 108 (F): C 174.254 174.254 174.210 0.044 RESID 108 (F): CA 56.664 56.664 54.889 1.775 RESID 108 (F): CB 41.235 41.235 39.570 1.665 RESID 108 (F): H 7.592 7.592 7.305 0.287 RESID 109 (Q): N 128.401 128.401 123.077 5.324 RESID 109 (Q): C 172.298 172.298 174.462 -2.164 RESID 109 (Q): CA 52.937 52.937 53.100 -0.163 RESID 109 (Q): CB 29.980 29.980 29.665 0.315 RESID 109 (Q): H 9.095 9.095 8.715 0.380 RESID 110 (P): C 175.005 175.005 175.888 -0.883 RESID 110 (P): CA 62.224 62.224 62.729 -0.505 RESID 110 (P): CB 34.129 34.129 32.853 1.276 RESID 111 (Y): N 115.731 115.731 118.611 -2.880 RESID 111 (Y): C 173.783 173.783 174.127 -0.344 RESID 111 (Y): CA 57.072 57.072 57.810 -0.738 RESID 111 (Y): CB 39.435 39.435 43.388 -3.953 RESID 111 (Y): H 8.510 8.510 9.218 -0.708 RESID 112 (G): N 103.737 103.737 109.522 -5.785 RESID 112 (G): C 172.014 172.014 172.435 -0.421 RESID 112 (G): CA 44.644 44.644 44.047 0.597 RESID 112 (G): H 8.149 8.149 8.447 -0.298 RESID 113 (G): N 108.372 108.372 109.220 -0.848 RESID 113 (G): C 171.486 171.486 172.089 -0.603 RESID 113 (G): CA 46.840 46.840 46.129 0.711 RESID 113 (G): H 9.028 9.028 8.847 0.181 RESID 114 (L): N 120.469 120.469 118.238 2.231 RESID 114 (L): C 175.878 175.878 174.988 0.890 RESID 114 (L): CA 54.611 54.611 53.713 0.898 RESID 114 (L): CB 48.977 48.977 45.865 3.111 RESID 114 (L): H 8.741 8.741 7.815 0.926 RESID 115 (G): N 111.145 111.145 106.259 4.886 RESID 115 (G): C 171.336 171.336 171.976 -0.640 RESID 115 (G): CA 47.855 47.855 45.414 2.441 RESID 115 (G): H 8.952 8.952 8.319 0.633 RESID 116 (V): N 118.641 118.641 115.007 3.634 RESID 116 (V): C 172.617 172.617 173.829 -1.212 RESID 116 (V): CA 60.716 60.716 59.598 1.118 RESID 116 (V): CB 37.372 37.372 35.105 2.267 RESID 116 (V): H 8.844 8.844 9.043 -0.199 RESID 117 (N): N 123.839 123.839 121.598 2.241 RESID 117 (N): C 171.105 171.105 173.629 -2.524 RESID 117 (N): CA 52.942 52.942 52.543 0.399 RESID 117 (N): CB 44.578 44.578 41.660 2.918 RESID 117 (N): H 9.647 9.647 8.664 0.983 RESID 118 (Y): N 125.160 125.160 125.473 -0.313 RESID 118 (Y): C 174.349 174.349 174.059 0.290 RESID 118 (Y): CA 56.557 56.557 57.380 -0.823 RESID 118 (Y): CB 42.564 42.564 43.254 -0.690 RESID 118 (Y): H 8.989 8.989 8.856 0.133 RESID 119 (T): N 124.319 124.319 124.044 0.275 RESID 119 (T): C 171.231 171.231 173.538 -2.307 RESID 119 (T): CA 62.951 62.951 61.293 1.658 RESID 119 (T): CB 72.427 72.427 70.266 2.161 RESID 119 (T): H 8.806 8.806 8.217 0.589 RESID 120 (T): N 119.978 119.978 120.900 -0.922 RESID 120 (T): C 171.174 171.174 173.877 -2.703 RESID 120 (T): CA 59.197 59.197 61.979 -2.782 RESID 120 (T): CB 72.088 72.088 70.037 2.051 RESID 120 (T): H 7.559 7.559 8.494 -0.935 RESID 121 (F): C 175.289 175.289 174.260 1.029 RESID 121 (F): CB 44.369 44.369 41.512 2.857 RESID 122 (F): N 117.578 117.578 124.404 -6.826 RESID 122 (F): C 172.555 172.555 175.414 -2.859 RESID 122 (F): CA 56.884 56.884 58.140 -1.256 RESID 122 (F): CB 40.231 40.231 40.687 -0.456 RESID 122 (F): H 8.541 8.541 8.412 0.129 RESID 123 (D): N 116.448 116.448 120.536 -4.088 RESID 123 (D): C 175.240 175.240 175.650 -0.410 RESID 123 (D): CA 55.834 55.834 54.744 1.090 RESID 123 (D): CB 39.844 39.844 41.605 -1.762 RESID 123 (D): H 8.940 8.940 8.703 0.237 RESID 124 (E): C 177.545 177.545 176.276 1.269 RESID 124 (E): CA 59.890 59.890 57.298 2.592 RESID 124 (E): CB 29.458 29.458 30.228 -0.770 RESID 125 (D): N 126.424 126.424 124.801 1.623 RESID 125 (D): C 176.191 176.191 176.087 0.104 RESID 125 (D): CA 54.011 54.011 53.925 0.086 RESID 125 (D): CB 43.549 43.549 41.008 2.541 RESID 125 (D): H 9.100 9.100 8.754 0.346 RESID 126 (L): N 127.990 127.990 119.869 8.121 RESID 126 (L): C 175.808 175.808 176.349 -0.541 RESID 126 (L): CA 56.268 56.268 55.085 1.183 RESID 126 (L): CB 44.856 44.856 42.771 2.085 RESID 126 (L): H 8.570 8.570 7.659 0.911 RESID 127 (A): N 124.126 124.126 123.951 0.175 RESID 127 (A): C 179.833 179.833 176.768 3.065 RESID 127 (A): CA 52.721 52.721 52.306 0.415 RESID 127 (A): CB 20.059 20.059 19.083 0.976 RESID 127 (A): H 7.885 7.885 7.950 -0.065 RESID 129 (N): C 176.927 176.927 175.243 1.684 RESID 129 (N): CB 37.473 37.473 38.443 -0.970 RESID 130 (R): N 117.748 117.748 121.595 -3.847 RESID 130 (R): C 179.430 179.430 177.841 1.589 RESID 130 (R): CA 56.843 56.843 57.899 -1.056 RESID 130 (R): CB 30.326 30.326 30.678 -0.352 RESID 130 (R): H 7.435 7.435 8.385 -0.950 RESID 131 (K): N 122.261 122.261 119.863 2.398 RESID 131 (K): C 180.937 180.937 178.583 2.354 RESID 131 (K): CA 60.461 60.461 59.057 1.403 RESID 131 (K): CB 32.911 32.911 31.938 0.973 RESID 131 (K): H 7.945 7.945 8.311 -0.366 RESID 132 (A): N 122.083 122.083 120.908 1.175 RESID 132 (A): C 178.748 178.748 178.455 0.293 RESID 132 (A): CA 55.369 55.369 54.042 1.327 RESID 132 (A): CB 19.129 19.129 18.263 0.866 RESID 132 (A): H 7.770 7.770 8.187 -0.417 RESID 133 (Q): N 116.102 116.102 118.359 -2.257 RESID 133 (Q): C 175.525 175.525 175.815 -0.290 RESID 133 (Q): CA 57.098 57.098 54.507 2.591 RESID 133 (Q): CB 30.355 30.355 28.828 1.527 RESID 133 (Q): H 7.302 7.302 7.709 -0.407 RESID 134 (G): N 104.444 104.444 108.142 -3.698 RESID 134 (G): C 174.460 174.460 173.616 0.844 RESID 134 (G): CA 45.882 45.882 45.845 0.037 RESID 134 (G): H 7.596 7.596 7.905 -0.309 RESID 135 (F): N 119.775 119.775 118.572 1.203 RESID 135 (F): C 174.922 174.922 174.692 0.230 RESID 135 (F): CA 58.894 58.894 56.716 2.178 RESID 135 (F): CB 40.291 40.291 41.885 -1.594 RESID 135 (F): H 7.737 7.737 7.579 0.158 RESID 136 (S): N 115.673 115.673 120.937 -5.264 RESID 136 (S): C 174.415 174.415 174.031 0.384 RESID 136 (S): CA 59.679 59.679 59.731 -0.052 RESID 136 (S): CB 66.246 66.246 64.176 2.070 RESID 136 (S): H 8.862 8.862 8.778 0.084 RESID 137 (S): N 114.341 114.341 115.062 -0.721 RESID 137 (S): C 172.164 172.164 173.110 -0.946 RESID 137 (S): CA 58.955 58.955 57.861 1.094 RESID 137 (S): CB 65.592 65.592 65.305 0.287 RESID 137 (S): H 7.912 7.912 7.974 -0.062 RESID 138 (M): N 120.555 120.555 119.861 0.694 RESID 138 (M): C 173.189 173.189 174.451 -1.262 RESID 138 (M): CA 55.879 55.879 56.091 -0.212 RESID 138 (M): CB 36.962 36.962 34.127 2.835 RESID 138 (M): H 8.461 8.461 8.407 0.054 RESID 141 (Q): C 176.182 176.182 174.367 1.815 RESID 141 (Q): CB 31.435 31.435 29.944 1.491 RESID 142 (D): N 124.414 124.414 123.221 1.193 RESID 142 (D): C 175.702 175.702 175.050 0.652 RESID 142 (D): CA 56.307 56.307 54.873 1.434 RESID 142 (D): CB 41.738 41.738 42.201 -0.463 RESID 142 (D): H 8.728 8.728 8.588 0.140 RESID 143 (S): N 114.920 114.920 118.695 -3.775 RESID 143 (S): C 172.289 172.289 172.737 -0.448 RESID 143 (S): CA 57.652 57.652 57.502 0.150 RESID 143 (S): CB 66.215 66.215 64.293 1.922 RESID 143 (S): H 8.703 8.703 8.305 0.398 RESID 144 (W): N 126.444 126.444 120.790 5.654 RESID 144 (W): C 177.307 177.307 174.608 2.699 RESID 144 (W): CA 56.875 56.875 55.961 0.914 RESID 144 (W): CB 33.364 33.364 30.906 2.458 RESID 144 (W): H 8.101 8.101 7.594 0.507 RESID 145 (G): N 108.757 108.757 108.526 0.231 RESID 145 (G): C 171.985 171.985 173.060 -1.075 RESID 145 (G): CA 46.548 46.548 44.001 2.547 RESID 145 (G): H 8.889 8.889 8.294 0.595 RESID 146 (L): N 121.579 121.579 123.218 -1.639 RESID 146 (L): C 174.909 174.909 176.502 -1.593 RESID 146 (L): CA 56.175 56.175 55.776 0.399 RESID 146 (L): CB 45.163 45.163 42.547 2.616 RESID 146 (L): H 9.035 9.035 8.434 0.601 RESID 147 (A): N 121.342 121.342 125.896 -4.554 RESID 147 (A): C 175.588 175.588 177.001 -1.413 RESID 147 (A): CA 50.934 50.934 49.908 1.026 RESID 147 (A): CB 25.105 25.105 22.210 2.894 RESID 147 (A): H 8.123 8.123 9.094 -0.971 RESID 148 (G): N 106.598 106.598 107.756 -1.158 RESID 148 (G): C 171.829 171.829 171.597 0.232 RESID 148 (G): CA 44.748 44.748 45.046 -0.298 RESID 148 (G): H 9.216 9.216 8.004 1.212 RESID 149 (E): N 122.775 122.775 123.225 -0.450 RESID 149 (E): C 174.078 174.078 174.070 0.008 RESID 149 (E): CA 55.802 55.802 55.274 0.528 RESID 149 (E): CB 38.415 38.415 34.251 4.164 RESID 149 (E): H 8.493 8.493 8.656 -0.163 RESID 150 (L): N 126.310 126.310 126.713 -0.403 RESID 150 (L): C 174.309 174.309 174.806 -0.497 RESID 150 (L): CA 54.942 54.942 54.386 0.556 RESID 150 (L): CB 48.491 48.491 45.782 2.709 RESID 150 (L): H 8.580 8.580 8.096 0.484 RESID 151 (G): N 109.909 109.909 113.344 -3.435 RESID 151 (G): C 170.538 170.538 171.975 -1.437 RESID 151 (G): CA 46.620 46.620 46.412 0.208 RESID 151 (G): H 8.115 8.115 9.104 -0.990 RESID 152 (F): N 111.012 111.012 114.477 -3.465 RESID 152 (F): C 171.455 171.455 173.037 -1.582 RESID 152 (F): CA 58.712 58.712 56.138 2.574 RESID 152 (F): CB 42.495 42.495 41.767 0.729 RESID 152 (F): H 8.365 8.365 8.973 -0.608 RESID 153 (D): N 119.057 119.057 120.644 -1.587 RESID 153 (D): C 176.522 176.522 175.065 1.457 RESID 153 (D): CA 53.466 53.466 53.163 0.303 RESID 153 (D): CB 45.097 45.097 42.482 2.615 RESID 153 (D): H 8.014 8.014 8.827 -0.813 RESID 154 (Y): N 123.640 123.640 125.840 -2.200 RESID 154 (Y): C 175.593 175.593 175.391 0.202 RESID 154 (Y): CA 57.888 57.888 57.106 0.782 RESID 154 (Y): CB 42.822 42.822 37.824 4.998 RESID 154 (Y): H 9.744 9.744 8.214 1.530 RESID 155 (M): N 126.409 126.409 120.981 5.428 RESID 155 (M): C 174.938 174.938 175.543 -0.605 RESID 155 (M): CA 55.410 55.410 56.363 -0.953 RESID 155 (M): CB 29.170 29.170 33.388 -4.218 RESID 155 (M): H 8.659 8.659 8.248 0.411 RESID 156 (L): N 125.396 125.396 123.698 1.698 RESID 156 (L): C 177.567 177.567 177.661 -0.094 RESID 156 (L): CA 56.573 56.573 55.486 1.087 RESID 156 (L): CB 43.912 43.912 43.497 0.415 RESID 156 (L): H 9.232 9.232 8.584 0.648 RESID 157 (N): N 114.903 114.903 114.284 0.619 RESID 157 (N): C 173.568 173.568 175.776 -2.208 RESID 157 (N): CA 53.192 53.192 55.115 -1.923 RESID 157 (N): CB 37.911 37.911 37.767 0.143 RESID 157 (N): H 8.099 8.099 8.185 -0.086 RESID 158 (E): N 114.724 114.724 118.305 -3.581 RESID 158 (E): C 176.032 176.032 177.381 -1.349 RESID 158 (E): CA 60.678 60.678 57.877 2.801 RESID 158 (E): CB 30.515 30.515 30.410 0.105 RESID 158 (E): H 8.625 8.625 8.694 -0.069 RESID 159 (H): N 111.022 111.022 115.398 -4.376 RESID 159 (H): C 173.158 173.158 173.786 -0.628 RESID 159 (H): CA 57.436 57.436 55.872 1.564 RESID 159 (H): CB 33.392 33.392 31.919 1.473 RESID 159 (H): H 8.201 8.201 8.208 -0.007 RESID 160 (A): N 122.967 122.967 120.265 2.702 RESID 160 (A): C 176.212 176.212 175.039 1.173 RESID 160 (A): CA 52.322 52.322 51.538 0.784 RESID 160 (A): CB 22.426 22.426 21.200 1.226 RESID 160 (A): H 8.389 8.389 7.621 0.768 RESID 161 (L): N 116.648 116.648 114.944 1.704 RESID 161 (L): C 174.922 174.922 175.172 -0.250 RESID 161 (L): CA 54.885 54.885 53.718 1.167 RESID 161 (L): CB 46.495 46.495 44.335 2.160 RESID 161 (L): H 8.616 8.616 8.107 0.509 RESID 162 (F): N 121.938 121.938 119.341 2.597 RESID 162 (F): C 171.989 171.989 174.284 -2.295 RESID 162 (F): CA 57.018 57.018 56.419 0.599 RESID 162 (F): CB 44.089 44.089 42.274 1.815 RESID 162 (F): H 9.221 9.221 8.431 0.790 RESID 163 (N): N 127.932 127.932 122.361 5.571 RESID 163 (N): C 171.357 171.357 173.368 -2.011 RESID 163 (N): CA 52.949 52.949 52.579 0.370 RESID 163 (N): CB 47.040 47.040 42.227 4.813 RESID 163 (N): H 7.735 7.735 8.488 -0.753 RESID 164 (M): N 120.121 120.121 123.150 -3.029 RESID 164 (M): C 172.837 172.837 173.277 -0.440 RESID 164 (M): CA 55.914 55.914 54.788 1.126 RESID 164 (M): CB 38.643 38.643 36.513 2.130 RESID 164 (M): H 7.092 7.092 8.814 -1.722 RESID 165 (A): N 120.745 120.745 125.073 -4.328 RESID 165 (A): C 174.047 174.047 174.337 -0.290 RESID 165 (A): CA 52.414 52.414 51.195 1.219 RESID 165 (A): CB 23.143 23.143 22.643 0.500 RESID 165 (A): H 8.370 8.370 8.408 -0.038 RESID 166 (V): N 118.385 118.385 119.108 -0.723 RESID 166 (V): C 172.556 172.556 175.463 -2.907 RESID 166 (V): CA 60.628 60.628 61.270 -0.643 RESID 166 (V): CB 36.127 36.127 32.933 3.194 RESID 166 (V): H 8.723 8.723 8.463 0.260 RESID 167 (W): N 123.258 123.258 129.655 -6.397 RESID 167 (W): C 174.016 174.016 174.969 -0.953 RESID 167 (W): CA 57.604 57.604 56.396 1.208 RESID 167 (W): CB 33.659 33.659 32.386 1.273 RESID 167 (W): H 9.312 9.312 8.559 0.753 RESID 168 (Y): N 121.455 121.455 125.521 -4.066 RESID 168 (Y): C 175.110 175.110 173.518 1.592 RESID 168 (Y): CA 57.186 57.186 58.031 -0.845 RESID 168 (Y): CB 42.440 42.440 42.136 0.304 RESID 168 (Y): H 8.398 8.398 7.374 1.024 RESID 169 (M): N 124.800 124.800 123.361 1.439 RESID 169 (M): C 172.688 172.688 173.869 -1.181 RESID 169 (M): CA 55.640 55.640 54.937 0.703 RESID 169 (M): CB 34.143 34.143 35.733 -1.590 RESID 169 (M): H 8.131 8.131 8.011 0.120 RESID 170 (D): N 122.780 122.780 125.729 -2.949 RESID 170 (D): C 174.864 174.864 174.967 -0.103 RESID 170 (D): CA 54.883 54.883 54.224 0.659 RESID 170 (D): CB 41.678 41.678 42.517 -0.839 RESID 170 (D): H 8.191 8.191 8.486 -0.295 RESID 171 (I): N 127.252 127.252 123.201 4.051 RESID 171 (I): C 174.476 174.476 175.466 -0.990 RESID 171 (I): CA 60.943 60.943 60.775 0.168 RESID 171 (I): CB 40.521 40.521 38.339 2.182 RESID 171 (I): H 7.805 7.805 8.194 -0.389 RESID 172 (D): N 129.369 129.369 128.369 1.000 RESID 172 (D): C 174.520 174.520 175.748 -1.228 RESID 172 (D): CA 53.801 53.801 54.381 -0.580 RESID 172 (D): CB 43.089 43.089 41.525 1.564 RESID 172 (D): H 8.541 8.541 8.598 -0.057 RESID 173 (T): N 118.920 118.920 115.035 3.885 RESID 173 (T): C 172.170 172.170 174.478 -2.308 RESID 173 (T): CA 60.936 60.936 61.567 -0.631 RESID 173 (T): CB 70.002 70.002 69.987 0.015 RESID 173 (T): H 8.814 8.814 8.144 0.670 RESID 176 (S): C 174.672 174.672 174.939 -0.267 RESID 176 (S): CA 58.834 58.834 57.222 1.611 RESID 176 (S): CB 64.984 64.984 64.152 0.832 RESID 177 (I): N 121.645 121.645 118.770 2.875 RESID 177 (I): C 174.945 174.945 175.733 -0.788 RESID 177 (I): CA 62.346 62.346 61.454 0.892 RESID 177 (I): CB 40.139 40.139 38.692 1.447 RESID 177 (I): H 7.993 7.993 8.101 -0.108 RESID 178 (N): N 127.223 127.223 119.828 7.395 RESID 178 (N): C 179.120 179.120 175.127 3.993 RESID 178 (N): CA 55.663 55.663 53.298 2.365 RESID 178 (N): CB 41.919 41.919 38.689 3.230 RESID 178 (N): H 7.882 7.882 8.380 -0.498 RESID 182 (A): N 124.095 124.095 128.196 -4.101 RESID 182 (A): C 177.680 177.680 176.207 1.473 RESID 182 (A): CA 54.216 54.216 52.068 2.148 RESID 182 (A): CB 19.769 19.769 18.850 0.919 RESID 182 (A): H 8.100 8.100 8.495 -0.395 RESID 183 (L): N 118.394 118.394 121.667 -3.273 RESID 183 (L): C 177.352 177.352 176.557 0.795 RESID 183 (L): CA 55.827 55.827 54.810 1.017 RESID 183 (L): CB 43.184 43.184 43.392 -0.209 RESID 183 (L): H 7.854 7.854 7.964 -0.110 RESID 184 (G): N 107.897 107.897 110.152 -2.255 RESID 184 (G): C 174.288 174.288 173.999 0.289 RESID 184 (G): CA 46.676 46.676 44.950 1.726 RESID 184 (G): H 7.883 7.883 8.201 -0.318 RESID 185 (V): N 118.254 118.254 119.070 -0.816 RESID 185 (V): C 175.475 175.475 174.503 0.972 RESID 185 (V): CA 63.048 63.048 62.270 0.778 RESID 185 (V): CB 33.471 33.471 30.054 3.417 RESID 185 (V): H 7.676 7.676 7.984 -0.308 RESID 186 (N): N 121.756 121.756 119.944 1.812 RESID 186 (N): C 174.724 174.724 174.910 -0.186 RESID 186 (N): CA 54.593 54.593 52.239 2.353 RESID 186 (N): CB 39.898 39.898 41.227 -1.329 RESID 186 (N): H 8.331 8.331 8.192 0.139 RESID 187 (K): N 120.959 120.959 119.793 1.166 RESID 187 (K): C 174.652 174.652 176.069 -1.417 RESID 187 (K): CA 57.198 57.198 56.283 0.915 RESID 187 (K): CB 34.043 34.043 33.264 0.779 RESID 187 (K): H 8.031 8.031 8.378 -0.347 RESID 189 (K): C 176.088 176.088 176.865 -0.777 RESID 189 (K): CA 57.442 57.442 56.600 0.842 RESID 190 (V): N 121.122 121.122 119.972 1.150 RESID 190 (V): C 175.545 175.545 175.306 0.239 RESID 190 (V): CA 63.121 63.121 62.466 0.655 RESID 190 (V): CB 33.948 33.948 32.570 1.378 RESID 190 (V): H 8.067 8.067 7.924 0.143 RESID 191 (D): N 124.022 124.022 117.572 6.450 RESID 191 (D): C 175.710 175.710 175.723 -0.013 RESID 191 (D): CA 55.269 55.269 55.054 0.215 RESID 191 (D): CB 41.978 41.978 41.390 0.588 RESID 191 (D): H 8.282 8.282 7.887 0.395 RESID 192 (V): N 118.928 118.928 120.448 -1.520 RESID 192 (V): C 175.433 175.433 175.914 -0.481 RESID 192 (V): CA 62.820 62.820 63.292 -0.472 RESID 192 (V): CB 34.105 34.105 32.968 1.137 RESID 192 (V): H 7.877 7.877 8.189 -0.312 RESID 193 (D): N 124.364 124.364 126.761 -2.397 RESID 193 (D): C 176.118 176.118 176.312 -0.194 RESID 193 (D): CA 55.211 55.211 55.623 -0.412 RESID 193 (D): CB 42.033 42.033 41.092 0.941 RESID 193 (D): H 8.335 8.335 8.454 -0.118 RESID 198 (V): N 126.400 126.400 121.588 4.812 RESID 198 (V): C 174.600 174.600 174.723 -0.123 RESID 198 (V): CA 60.440 60.440 61.528 -1.088 RESID 198 (V): CB 35.100 35.100 35.312 -0.212 RESID 198 (V): H 8.474 8.474 8.533 -0.059 RESID 199 (Y): N 123.900 123.900 125.266 -1.366 RESID 199 (Y): C 173.600 173.600 174.650 -1.050 RESID 199 (Y): CA 55.510 55.510 57.620 -2.110 RESID 199 (Y): CB 40.630 40.630 40.331 0.299 RESID 199 (Y): H 8.748 8.748 8.631 0.117 RESID 200 (M): N 123.700 123.700 126.145 -2.445 RESID 200 (M): CA 49.420 49.420 54.278 -4.857 RESID 200 (M): H 9.057 9.057 8.401 0.656 RESID 201 (I): C 174.016 174.016 174.055 -0.039 RESID 201 (I): CA 60.474 60.474 59.685 0.789 RESID 201 (I): CB 42.435 42.435 41.367 1.068 RESID 202 (G): N 113.215 113.215 114.105 -0.890 RESID 202 (G): C 170.124 170.124 171.958 -1.834 RESID 202 (G): CA 47.560 47.560 44.736 2.824 RESID 202 (G): H 8.646 8.646 8.814 -0.168 RESID 203 (F): N 116.782 116.782 118.414 -1.632 RESID 203 (F): C 174.063 174.063 174.658 -0.595 RESID 203 (F): CA 56.451 56.451 57.227 -0.776 RESID 203 (F): CB 45.699 45.699 43.957 1.742 RESID 203 (F): H 8.482 8.482 8.456 0.026 RESID 204 (G): N 105.936 105.936 107.472 -1.536 RESID 204 (G): C 171.097 171.097 172.138 -1.041 RESID 204 (G): CA 47.474 47.474 44.247 3.227 RESID 204 (G): H 9.003 9.003 8.455 0.548 RESID 205 (Y): N 121.196 121.196 120.844 0.352 RESID 205 (Y): C 172.994 172.994 173.046 -0.052 RESID 205 (Y): CA 57.686 57.686 57.536 0.150 RESID 205 (Y): CB 45.190 45.190 42.414 2.776 RESID 205 (Y): H 9.413 9.413 8.600 0.813 RESID 206 (K): N 126.788 126.788 124.455 2.333 RESID 206 (K): C 174.161 174.161 173.786 0.375 RESID 206 (K): CA 55.430 55.430 54.323 1.107 RESID 206 (K): CB 35.425 35.425 34.519 0.906 RESID 206 (K): H 8.364 8.364 7.556 0.808 RESID 207 (F): N 126.168 126.168 121.685 4.483 RESID 207 (F): C 175.094 175.094 175.332 -0.238 RESID 207 (F): CA 58.690 58.690 57.653 1.037 RESID 207 (F): CB 41.663 41.663 39.990 1.673 RESID 207 (F): H 9.308 9.308 8.176 1.132 RESID 208 (L): N 123.199 123.199 122.328 0.871 RESID 208 (L): C 176.580 176.580 175.983 0.597 RESID 208 (L): CA 55.471 55.471 54.700 0.771 RESID 208 (L): CB 44.713 44.713 41.560 3.153 RESID 208 (L): H 8.376 8.376 7.546 0.830 RESID 209 (E): N 121.960 121.960 122.759 -0.799 RESID 209 (E): C 176.226 176.226 176.600 -0.374 RESID 209 (E): CA 57.732 57.732 55.598 2.134 RESID 209 (E): CB 31.453 31.453 30.112 1.341 RESID 209 (E): H 8.500 8.500 8.952 -0.452 N HA C CA CB H RESID 3 (K): -0.525 ----- -1.778 0.009 0.197 0.763 RESID 4 (A): -5.468 ----- 0.075 0.070 -0.613 0.021 RESID 5 (G): 0.786 ----- -0.623 0.089 ----- 0.681 RESID 6 (D): -0.325 ----- -0.567 0.935 -0.559 -0.137 RESID 7 (F): 3.103 ----- 0.253 1.811 3.782 0.153 RESID 8 (I): 8.743 ----- -0.450 2.691 2.462 1.275 RESID 9 (I): 2.342 ----- -1.219 0.798 4.439 0.270 RESID 10 (R): -2.357 ----- 0.471 0.760 -1.340 0.148 RESID 11 (G): -6.280 ----- -0.336 -0.805 ----- 0.046 RESID 12 (G): -0.548 ----- -0.441 3.805 ----- 0.446 RESID 13 (F): 5.458 ----- -0.253 0.904 -0.026 0.685 RESID 18 (P): ----- ----- 0.686 1.171 1.221 ----- RESID 19 (D): 1.909 ----- 0.570 1.054 0.743 -0.056 RESID 20 (D): 4.457 ----- -0.508 -0.493 1.023 0.258 RESID 21 (S): 2.940 ----- 0.843 0.013 1.212 -0.135 RESID 22 (S): 3.058 ----- 2.010 1.978 0.060 0.478 RESID 23 (S): -0.224 ----- 1.673 1.941 0.881 0.236 RESID 24 (D): 1.839 ----- -0.106 1.344 -0.434 -0.452 RESID 25 (I): 3.580 ----- 0.860 0.586 1.148 0.182 RESID 26 (K): 4.010 ----- -0.008 0.663 0.162 0.475 RESID 27 (L): 2.572 ----- 0.681 1.333 1.784 -0.123 RESID 28 (D): 1.185 ----- -0.206 -0.543 1.020 -0.276 RESID 29 (G): 6.025 ----- 1.388 1.994 ----- 0.245 RESID 30 (A): 0.708 ----- 0.386 0.575 -0.262 -0.177 RESID 31 (K): 2.695 ----- 0.382 0.864 -0.051 -0.229 RESID 32 (Q): 1.532 ----- 0.002 0.631 0.684 -0.213 RESID 33 (R): 0.667 ----- -0.185 0.702 0.441 -0.232 RESID 36 (K): ----- ----- 0.904 0.060 0.904 ----- RESID 37 (A): 2.417 ----- 0.953 1.473 0.360 0.611 RESID 38 (T): -0.665 ----- -0.692 1.207 1.609 0.304 RESID 39 (V): -0.466 ----- -0.158 -0.274 2.241 -0.404 RESID 40 (D): 4.365 ----- 0.842 0.622 1.210 0.026 RESID 41 (S): -2.209 ----- -0.330 0.818 1.551 -0.201 RESID 42 (D): -3.685 ----- 0.663 0.278 1.165 -0.382 RESID 43 (T): ----- ----- 1.057 0.166 1.462 ----- RESID 44 (Q): 1.712 ----- 1.446 1.444 4.199 0.704 RESID 45 (L): -4.316 ----- 0.474 1.911 -2.578 -0.576 RESID 46 (G): -0.244 ----- -0.471 -0.783 ----- 0.593 RESID 47 (L): -0.640 ----- 0.092 0.612 2.714 0.440 RESID 48 (T): -3.759 ----- -0.666 -1.902 1.059 -0.345 RESID 49 (F): -8.715 ----- -0.832 -1.140 3.938 -0.254 RESID 50 (T): 1.315 ----- -0.083 1.225 4.252 0.804 RESID 51 (Y): 3.700 ----- 0.459 -0.327 0.691 0.831 RESID 52 (M): 5.718 ----- -0.877 -1.626 -5.082 -0.586 RESID 53 (F): 1.700 ----- -2.167 0.895 -2.245 -1.749 RESID 54 (A): 2.684 ----- -3.826 -2.136 4.471 -0.274 RESID 55 (D): 0.038 ----- -0.713 2.155 0.040 -0.266 RESID 56 (K): -7.420 ----- 0.307 -0.622 4.250 -1.223 RESID 57 (W): -7.054 ----- -1.203 -1.482 1.943 -1.552 RESID 58 (G): -3.426 ----- 0.556 0.878 ----- 0.688 RESID 59 (V): -7.680 ----- -1.530 -0.345 1.994 0.106 RESID 60 (E): 1.888 ----- -0.004 -0.209 1.730 0.513 RESID 61 (L): 9.171 ----- -0.923 -0.085 3.152 0.549 RESID 62 (V): 2.713 ----- -0.670 1.260 1.772 0.183 RESID 63 (A): 3.848 ----- -1.231 -0.448 2.020 0.076 RESID 64 (A): -4.201 ----- 1.535 0.383 1.036 -0.383 RESID 65 (T): -4.966 ----- 3.325 3.020 -2.036 -0.322 RESID 67 (F): 9.013 ----- ----- -1.010 ----- 0.039 RESID 74 (K): ----- ----- 0.120 -0.766 1.506 ----- RESID 75 (G): 1.946 ----- 1.093 2.332 ----- 0.264 RESID 76 (L): 0.350 ----- -0.109 1.625 4.040 -0.738 RESID 79 (G): ----- ----- 3.981 2.498 ----- ----- RESID 80 (L): 8.229 ----- 0.882 0.147 -0.663 1.275 RESID 81 (D): -1.905 ----- 2.582 1.813 0.510 -0.665 RESID 91 (P): ----- ----- -0.067 -1.350 0.904 ----- RESID 92 (A): 2.294 ----- -0.298 1.755 0.104 0.666 RESID 93 (T): 0.985 ----- -1.604 1.046 1.094 -0.142 RESID 94 (L): 0.666 ----- 0.854 0.510 2.276 0.288 RESID 95 (L): 1.013 ----- 0.738 0.985 0.333 0.646 RESID 96 (L): 2.093 ----- -0.005 1.223 -0.845 -0.292 RESID 97 (Q): -0.524 ----- 0.318 1.166 4.519 0.879 RESID 98 (Y): 4.407 ----- -2.652 -0.625 1.711 -0.348 RESID 99 (Y): 0.986 ----- 0.186 -2.315 2.139 0.209 RESID 100 (P): ----- ----- 1.614 0.769 0.876 ----- RESID 101 (M): -2.228 ----- 2.721 -0.972 -3.503 1.564 RESID 102 (G): 10.982 ----- 1.129 1.808 ----- 0.790 RESID 103 (G): -1.542 ----- -0.543 1.510 ----- 1.171 RESID 104 (T): -8.735 ----- -0.482 1.129 3.470 -0.343 RESID 105 (N): ----- ----- 0.304 0.279 0.545 ----- RESID 106 (S): -1.909 ----- 1.286 1.394 1.833 0.092 RESID 107 (A): 6.690 ----- -0.325 2.033 0.267 0.385 RESID 108 (F): 1.879 ----- 0.044 1.775 1.665 0.287 RESID 109 (Q): 5.324 ----- -2.164 -0.163 0.315 0.380 RESID 110 (P): ----- ----- -0.883 -0.505 1.276 ----- RESID 111 (Y): -2.880 ----- -0.344 -0.738 -3.953 -0.708 RESID 112 (G): -5.785 ----- -0.421 0.597 ----- -0.298 RESID 113 (G): -0.848 ----- -0.603 0.711 ----- 0.181 RESID 114 (L): 2.231 ----- 0.890 0.898 3.111 0.926 RESID 115 (G): 4.886 ----- -0.640 2.441 ----- 0.633 RESID 116 (V): 3.634 ----- -1.212 1.118 2.267 -0.199 RESID 117 (N): 2.241 ----- -2.524 0.399 2.918 0.983 RESID 118 (Y): -0.313 ----- 0.290 -0.823 -0.690 0.133 RESID 119 (T): 0.275 ----- -2.307 1.658 2.161 0.589 RESID 120 (T): -0.922 ----- -2.703 -2.782 2.051 -0.935 RESID 121 (F): ----- ----- 1.029 ----- 2.857 ----- RESID 122 (F): -6.826 ----- -2.859 -1.256 -0.456 0.129 RESID 123 (D): -4.088 ----- -0.410 1.090 -1.762 0.237 RESID 124 (E): ----- ----- 1.269 2.592 -0.770 ----- RESID 125 (D): 1.623 ----- 0.104 0.086 2.541 0.346 RESID 126 (L): 8.121 ----- -0.541 1.183 2.085 0.911 RESID 127 (A): 0.175 ----- 3.065 0.415 0.976 -0.065 RESID 129 (N): ----- ----- 1.684 ----- -0.970 ----- RESID 130 (R): -3.847 ----- 1.589 -1.056 -0.352 -0.950 RESID 131 (K): 2.398 ----- 2.354 1.403 0.973 -0.366 RESID 132 (A): 1.175 ----- 0.293 1.327 0.866 -0.417 RESID 133 (Q): -2.257 ----- -0.290 2.591 1.527 -0.407 RESID 134 (G): -3.698 ----- 0.844 0.037 ----- -0.309 RESID 135 (F): 1.203 ----- 0.230 2.178 -1.594 0.158 RESID 136 (S): -5.264 ----- 0.384 -0.052 2.070 0.084 RESID 137 (S): -0.721 ----- -0.946 1.094 0.287 -0.062 RESID 138 (M): 0.694 ----- -1.262 -0.212 2.835 0.054 RESID 141 (Q): ----- ----- 1.815 ----- 1.491 ----- RESID 142 (D): 1.193 ----- 0.652 1.434 -0.463 0.140 RESID 143 (S): -3.775 ----- -0.448 0.150 1.922 0.398 RESID 144 (W): 5.654 ----- 2.699 0.914 2.458 0.507 RESID 145 (G): 0.231 ----- -1.075 2.547 ----- 0.595 RESID 146 (L): -1.639 ----- -1.593 0.399 2.616 0.601 RESID 147 (A): -4.554 ----- -1.413 1.026 2.894 -0.971 RESID 148 (G): -1.158 ----- 0.232 -0.298 ----- 1.212 RESID 149 (E): -0.450 ----- 0.008 0.528 4.164 -0.163 RESID 150 (L): -0.403 ----- -0.497 0.556 2.709 0.484 RESID 151 (G): -3.435 ----- -1.437 0.208 ----- -0.990 RESID 152 (F): -3.465 ----- -1.582 2.574 0.729 -0.608 RESID 153 (D): -1.587 ----- 1.457 0.303 2.615 -0.813 RESID 154 (Y): -2.200 ----- 0.202 0.782 4.998 1.530 RESID 155 (M): 5.428 ----- -0.605 -0.953 -4.218 0.411 RESID 156 (L): 1.698 ----- -0.094 1.087 0.415 0.648 RESID 157 (N): 0.619 ----- -2.208 -1.923 0.143 -0.086 RESID 158 (E): -3.581 ----- -1.349 2.801 0.105 -0.069 RESID 159 (H): -4.376 ----- -0.628 1.564 1.473 -0.007 RESID 160 (A): 2.702 ----- 1.173 0.784 1.226 0.768 RESID 161 (L): 1.704 ----- -0.250 1.167 2.160 0.509 RESID 162 (F): 2.597 ----- -2.295 0.599 1.815 0.790 RESID 163 (N): 5.571 ----- -2.011 0.370 4.813 -0.753 RESID 164 (M): -3.029 ----- -0.440 1.126 2.130 -1.722 RESID 165 (A): -4.328 ----- -0.290 1.219 0.500 -0.038 RESID 166 (V): -0.723 ----- -2.907 -0.643 3.194 0.260 RESID 167 (W): -6.397 ----- -0.953 1.208 1.273 0.753 RESID 168 (Y): -4.066 ----- 1.592 -0.845 0.304 1.024 RESID 169 (M): 1.439 ----- -1.181 0.703 -1.590 0.120 RESID 170 (D): -2.949 ----- -0.103 0.659 -0.839 -0.295 RESID 171 (I): 4.051 ----- -0.990 0.168 2.182 -0.389 RESID 172 (D): 1.000 ----- -1.228 -0.580 1.564 -0.057 RESID 173 (T): 3.885 ----- -2.308 -0.631 0.015 0.670 RESID 176 (S): ----- ----- -0.267 1.611 0.832 ----- RESID 177 (I): 2.875 ----- -0.788 0.892 1.447 -0.108 RESID 178 (N): 7.395 ----- 3.993 2.365 3.230 -0.498 RESID 182 (A): -4.101 ----- 1.473 2.148 0.919 -0.395 RESID 183 (L): -3.273 ----- 0.795 1.017 -0.209 -0.110 RESID 184 (G): -2.255 ----- 0.289 1.726 ----- -0.318 RESID 185 (V): -0.816 ----- 0.972 0.778 3.417 -0.308 RESID 186 (N): 1.812 ----- -0.186 2.353 -1.329 0.139 RESID 187 (K): 1.166 ----- -1.417 0.915 0.779 -0.347 RESID 189 (K): ----- ----- -0.777 0.842 ----- ----- RESID 190 (V): 1.150 ----- 0.239 0.655 1.378 0.143 RESID 191 (D): 6.450 ----- -0.013 0.215 0.588 0.395 RESID 192 (V): -1.520 ----- -0.481 -0.472 1.137 -0.312 RESID 193 (D): -2.397 ----- -0.194 -0.412 0.941 -0.118 RESID 198 (V): 4.812 ----- -0.123 -1.088 -0.212 -0.059 RESID 199 (Y): -1.366 ----- -1.050 -2.110 0.299 0.117 RESID 200 (M): -2.445 ----- ----- -4.857 ----- 0.656 RESID 201 (I): ----- ----- -0.039 0.789 1.068 ----- RESID 202 (G): -0.890 ----- -1.834 2.824 ----- -0.168 RESID 203 (F): -1.632 ----- -0.595 -0.776 1.742 0.026 RESID 204 (G): -1.536 ----- -1.041 3.227 ----- 0.548 RESID 205 (Y): 0.352 ----- -0.052 0.150 2.776 0.813 RESID 206 (K): 2.333 ----- 0.375 1.107 0.906 0.808 RESID 207 (F): 4.483 ----- -0.238 1.037 1.673 1.132 RESID 208 (L): 0.871 ----- 0.597 0.771 3.153 0.830 RESID 209 (E): -0.799 ----- -0.374 2.134 1.341 -0.452 DATA CS_STAT_INFO N RMS: 3.777 ppm Count: 154 Average Difference: -0.333 +/- 3.775 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.278 ppm Count: 169 Average Difference: 0.070 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 168 Average Difference: -0.599 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 2.088 ppm Count: 148 Average Difference: -1.140 +/- 1.755 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 154 Average Difference: -0.105 +/- 0.590 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 174.084 1.309 RESID 2 (H): CA 53.804 53.804 56.418 -2.614 RESID 2 (H): CB 30.780 30.780 31.066 -0.286 RESID 3 (K): N 121.908 121.908 117.437 4.471 RESID 3 (K): C 173.475 173.475 174.461 -0.986 RESID 3 (K): CA 55.027 55.027 55.959 -0.932 RESID 3 (K): CB 35.200 35.200 36.053 -0.853 RESID 3 (K): H 8.608 8.608 7.910 0.698 RESID 4 (A): N 120.771 120.771 122.738 -1.967 RESID 4 (A): C 178.118 178.118 178.103 0.015 RESID 4 (A): CA 53.439 53.439 52.634 0.805 RESID 4 (A): CB 18.049 18.049 18.182 -0.133 RESID 4 (A): H 8.581 8.581 8.179 0.402 RESID 5 (G): N 112.807 112.807 113.832 -1.025 RESID 5 (G): C 173.788 173.788 175.036 -1.248 RESID 5 (G): CA 44.820 44.820 44.981 -0.161 RESID 5 (G): H 9.170 9.170 8.040 1.130 RESID 6 (D): N 121.504 121.504 120.999 0.505 RESID 6 (D): C 174.307 174.307 174.929 -0.622 RESID 6 (D): CA 55.818 55.818 55.576 0.242 RESID 6 (D): CB 41.575 41.575 41.606 -0.031 RESID 6 (D): H 7.619 7.619 7.549 0.070 RESID 7 (F): N 121.212 121.212 126.735 -5.523 RESID 7 (F): C 174.030 174.030 173.821 0.209 RESID 7 (F): CA 56.601 56.601 56.581 0.020 RESID 7 (F): CB 43.076 43.076 40.241 2.835 RESID 7 (F): H 8.285 8.285 8.533 -0.248 RESID 8 (I): N 128.185 128.185 127.685 0.500 RESID 8 (I): C 173.961 173.961 174.113 -0.152 RESID 8 (I): CA 61.723 61.723 59.221 2.502 RESID 8 (I): CB 43.669 43.669 41.459 2.210 RESID 8 (I): H 9.245 9.245 7.627 1.618 RESID 9 (I): N 125.624 125.624 120.732 4.892 RESID 9 (I): C 173.731 173.731 174.785 -1.054 RESID 9 (I): CA 60.290 60.290 60.476 -0.186 RESID 9 (I): CB 42.091 42.091 38.373 3.718 RESID 9 (I): H 8.628 8.628 8.416 0.212 RESID 10 (R): N 125.025 125.025 126.451 -1.426 RESID 10 (R): C 175.074 175.074 175.749 -0.675 RESID 10 (R): CA 54.494 54.494 54.223 0.271 RESID 10 (R): CB 32.772 32.772 34.015 -1.243 RESID 10 (R): H 9.225 9.225 9.085 0.140 RESID 11 (G): N 106.141 106.141 107.435 -1.294 RESID 11 (G): C 171.959 171.959 172.395 -0.436 RESID 11 (G): CA 45.207 45.207 45.487 -0.280 RESID 11 (G): H 8.885 8.885 8.668 0.217 RESID 12 (G): N 107.818 107.818 108.319 -0.501 RESID 12 (G): C 171.465 171.465 172.219 -0.754 RESID 12 (G): CA 47.313 47.313 44.227 3.086 RESID 12 (G): H 8.433 8.433 7.761 0.672 RESID 13 (F): N 120.233 120.233 119.453 0.780 RESID 13 (F): C 174.056 174.056 175.976 -1.920 RESID 13 (F): CA 57.151 57.151 58.923 -1.772 RESID 13 (F): CB 41.625 41.625 39.572 2.053 RESID 13 (F): H 8.606 8.606 8.735 -0.129 RESID 18 (P): C 176.552 176.552 176.660 -0.108 RESID 18 (P): CA 64.091 64.091 62.625 1.466 RESID 18 (P): CB 33.649 33.649 32.370 1.278 RESID 19 (D): N 121.094 121.094 119.405 1.689 RESID 19 (D): C 176.047 176.047 175.747 0.300 RESID 19 (D): CA 55.274 55.274 53.818 1.456 RESID 19 (D): CB 42.043 42.043 39.625 2.418 RESID 19 (D): H 8.372 8.372 8.546 -0.174 RESID 20 (D): N 123.179 123.179 119.005 4.174 RESID 20 (D): C 176.790 176.790 176.560 0.230 RESID 20 (D): CA 55.095 55.095 55.141 -0.046 RESID 20 (D): CB 41.834 41.834 41.024 0.810 RESID 20 (D): H 8.357 8.357 8.287 0.070 RESID 21 (S): N 117.319 117.319 115.281 2.038 RESID 21 (S): C 175.218 175.218 173.723 1.495 RESID 21 (S): CA 60.134 60.134 57.650 2.484 RESID 21 (S): CB 64.701 64.701 65.738 -1.037 RESID 21 (S): H 8.398 8.398 8.119 0.279 RESID 22 (S): N 117.994 117.994 115.075 2.919 RESID 22 (S): C 174.877 174.877 173.923 0.954 RESID 22 (S): CA 59.839 59.839 59.118 0.721 RESID 22 (S): CB 64.669 64.669 63.861 0.808 RESID 22 (S): H 8.314 8.314 8.247 0.067 RESID 23 (S): N 117.809 117.809 117.699 0.110 RESID 23 (S): C 174.298 174.298 173.154 1.144 RESID 23 (S): CA 59.629 59.629 58.365 1.264 RESID 23 (S): CB 64.802 64.802 63.544 1.258 RESID 23 (S): H 8.143 8.143 8.151 -0.008 RESID 24 (D): N 122.829 122.829 120.538 2.291 RESID 24 (D): C 176.250 176.250 175.601 0.649 RESID 24 (D): CA 55.493 55.493 54.658 0.834 RESID 24 (D): CB 41.841 41.841 41.227 0.614 RESID 24 (D): H 8.234 8.234 7.843 0.391 RESID 25 (I): N 120.717 120.717 119.721 0.996 RESID 25 (I): C 176.204 176.204 175.429 0.775 RESID 25 (I): CA 62.556 62.556 62.335 0.221 RESID 25 (I): CB 39.668 39.668 38.492 1.176 RESID 25 (I): H 7.884 7.884 8.417 -0.533 RESID 26 (K): N 124.527 124.527 121.969 2.558 RESID 26 (K): C 176.616 176.616 176.066 0.550 RESID 26 (K): CA 57.192 57.192 55.817 1.375 RESID 26 (K): CB 33.809 33.809 33.253 0.556 RESID 26 (K): H 8.164 8.164 8.102 0.062 RESID 27 (L): N 123.292 123.292 121.451 1.841 RESID 27 (L): C 177.077 177.077 176.650 0.427 RESID 27 (L): CA 56.173 56.173 54.238 1.935 RESID 27 (L): CB 43.317 43.317 42.930 0.387 RESID 27 (L): H 8.100 8.100 8.096 0.004 RESID 28 (D): N 121.059 121.059 121.645 -0.586 RESID 28 (D): C 176.929 176.929 176.240 0.689 RESID 28 (D): CA 55.348 55.348 53.868 1.480 RESID 28 (D): CB 42.075 42.075 41.121 0.954 RESID 28 (D): H 8.209 8.209 8.366 -0.157 RESID 29 (G): N 110.032 110.032 109.673 0.359 RESID 29 (G): C 174.364 174.364 173.909 0.455 RESID 29 (G): CA 46.878 46.878 44.510 2.368 RESID 29 (G): H 8.274 8.274 8.388 -0.114 RESID 30 (A): N 124.102 124.102 122.250 1.852 RESID 30 (A): C 178.005 178.005 178.280 -0.275 RESID 30 (A): CA 53.824 53.824 53.265 0.559 RESID 30 (A): CB 20.127 20.127 19.593 0.534 RESID 30 (A): H 8.085 8.085 8.102 -0.017 RESID 31 (K): N 119.810 119.810 119.996 -0.186 RESID 31 (K): C 176.650 176.650 175.561 1.089 RESID 31 (K): CA 57.472 57.472 56.017 1.455 RESID 31 (K): CB 33.948 33.948 32.294 1.654 RESID 31 (K): H 8.075 8.075 8.218 -0.143 RESID 32 (Q): N 121.045 121.045 119.528 1.517 RESID 32 (Q): C 175.862 175.862 174.782 1.080 RESID 32 (Q): CA 56.939 56.939 54.947 1.992 RESID 32 (Q): CB 30.194 30.194 31.049 -0.855 RESID 32 (Q): H 8.182 8.182 7.689 0.493 RESID 33 (R): N 122.683 122.683 121.705 0.978 RESID 33 (R): C 176.492 176.492 175.621 0.871 RESID 33 (R): CA 57.082 57.082 55.383 1.699 RESID 33 (R): CB 31.952 31.952 31.036 0.916 RESID 33 (R): H 8.288 8.288 8.339 -0.051 RESID 36 (K): C 176.028 176.028 175.369 0.659 RESID 36 (K): CA 57.223 57.223 55.315 1.908 RESID 36 (K): CB 34.262 34.262 34.471 -0.209 RESID 37 (A): N 125.793 125.793 123.440 2.353 RESID 37 (A): C 177.567 177.567 176.376 1.191 RESID 37 (A): CA 53.568 53.568 52.545 1.022 RESID 37 (A): CB 20.408 20.408 19.239 1.169 RESID 37 (A): H 8.329 8.329 8.681 -0.352 RESID 38 (T): N 113.398 113.398 114.209 -0.811 RESID 38 (T): C 174.556 174.556 173.463 1.093 RESID 38 (T): CA 62.551 62.551 61.966 0.585 RESID 38 (T): CB 71.054 71.054 69.282 1.772 RESID 38 (T): H 8.007 8.007 7.495 0.512 RESID 39 (V): N 120.865 120.865 124.391 -3.526 RESID 39 (V): C 175.523 175.523 175.756 -0.233 RESID 39 (V): CA 63.100 63.100 61.258 1.842 RESID 39 (V): CB 34.044 34.044 32.504 1.540 RESID 39 (V): H 8.043 8.043 8.325 -0.282 RESID 40 (D): N 124.053 124.053 120.803 3.250 RESID 40 (D): C 176.132 176.132 175.837 0.295 RESID 40 (D): CA 55.281 55.281 54.484 0.797 RESID 40 (D): CB 42.219 42.219 41.639 0.580 RESID 40 (D): H 8.333 8.333 8.189 0.144 RESID 41 (S): N 115.655 115.655 118.741 -3.086 RESID 41 (S): C 174.147 174.147 173.734 0.413 RESID 41 (S): CA 59.367 59.367 58.339 1.028 RESID 41 (S): CB 65.027 65.027 63.120 1.907 RESID 41 (S): H 8.142 8.142 8.642 -0.500 RESID 42 (D): N 123.005 123.005 123.479 -0.474 RESID 42 (D): C 176.578 176.578 176.294 0.284 RESID 42 (D): CA 55.439 55.439 54.126 1.313 RESID 42 (D): CB 42.404 42.404 41.257 1.147 RESID 42 (D): H 8.433 8.433 8.156 0.277 RESID 43 (T): C 176.244 176.244 174.786 1.458 RESID 43 (T): CA 62.772 62.772 62.257 0.515 RESID 43 (T): CB 71.018 71.018 69.548 1.470 RESID 44 (Q): N 123.824 123.824 120.280 3.544 RESID 44 (Q): C 177.061 177.061 175.558 1.503 RESID 44 (Q): CA 57.279 57.279 55.957 1.322 RESID 44 (Q): CB 33.662 33.662 29.453 4.209 RESID 44 (Q): H 8.270 8.270 7.805 0.465 RESID 45 (L): N 122.159 122.159 118.417 3.742 RESID 45 (L): C 176.419 176.419 176.512 -0.093 RESID 45 (L): CA 56.118 56.118 54.859 1.259 RESID 45 (L): CB 42.621 42.621 42.062 0.559 RESID 45 (L): H 7.940 7.940 7.900 0.040 RESID 46 (G): N 107.861 107.861 105.474 2.387 RESID 46 (G): C 171.538 171.538 171.962 -0.424 RESID 46 (G): CA 44.775 44.775 43.831 0.944 RESID 46 (G): H 8.566 8.566 7.735 0.831 RESID 47 (L): N 122.959 122.959 121.325 1.634 RESID 47 (L): C 175.422 175.422 175.098 0.324 RESID 47 (L): CA 54.331 54.331 53.547 0.784 RESID 47 (L): CB 48.343 48.343 46.243 2.100 RESID 47 (L): H 8.457 8.457 7.818 0.639 RESID 48 (T): N 112.144 112.144 115.915 -3.771 RESID 48 (T): C 172.347 172.347 173.265 -0.918 RESID 48 (T): CA 59.573 59.573 61.257 -1.684 RESID 48 (T): CB 72.843 72.843 71.532 1.311 RESID 48 (T): H 8.814 8.814 8.787 0.027 RESID 49 (F): N 118.787 118.787 122.955 -4.168 RESID 49 (F): C 174.623 174.623 175.810 -1.187 RESID 49 (F): CA 55.737 55.737 56.911 -1.174 RESID 49 (F): CB 42.986 42.986 40.632 2.354 RESID 49 (F): H 8.455 8.455 8.411 0.044 RESID 50 (T): N 121.279 121.279 113.980 7.299 RESID 50 (T): C 173.272 173.272 173.376 -0.104 RESID 50 (T): CA 63.315 63.315 61.274 2.041 RESID 50 (T): CB 74.327 74.327 71.276 3.051 RESID 50 (T): H 9.372 9.372 8.077 1.295 RESID 51 (Y): N 126.005 126.005 125.086 0.919 RESID 51 (Y): C 174.837 174.837 175.408 -0.571 RESID 51 (Y): CA 56.860 56.860 56.656 0.204 RESID 51 (Y): CB 42.447 42.447 39.762 2.685 RESID 51 (Y): H 9.157 9.157 8.681 0.476 RESID 52 (M): N 127.601 127.601 120.166 7.435 RESID 52 (M): C 174.466 174.466 174.377 0.089 RESID 52 (M): CA 53.171 53.171 55.116 -1.945 RESID 52 (M): CB 29.467 29.467 34.343 -4.876 RESID 52 (M): H 7.998 7.998 8.201 -0.203 RESID 53 (F): N 123.918 123.918 122.283 1.635 RESID 53 (F): C 173.685 173.685 175.205 -1.520 RESID 53 (F): CA 57.614 57.614 56.083 1.532 RESID 53 (F): CB 40.111 40.111 43.105 -2.994 RESID 53 (F): H 7.762 7.762 9.240 -1.478 RESID 54 (A): N 125.892 125.892 130.798 -4.906 RESID 54 (A): C 174.976 174.976 177.743 -2.767 RESID 54 (A): CA 51.443 51.443 53.719 -2.276 RESID 54 (A): CB 23.534 23.534 17.683 5.851 RESID 54 (A): H 8.396 8.396 8.491 -0.095 RESID 55 (D): N 118.951 118.951 122.331 -3.380 RESID 55 (D): C 174.777 174.777 175.024 -0.247 RESID 55 (D): CA 59.139 59.139 55.653 3.486 RESID 55 (D): CB 40.948 40.948 39.939 1.009 RESID 55 (D): H 8.632 8.632 8.792 -0.160 RESID 56 (K): N 106.363 106.363 115.739 -9.376 RESID 56 (K): C 174.930 174.930 176.138 -1.208 RESID 56 (K): CA 55.870 55.870 57.290 -1.420 RESID 56 (K): CB 35.437 35.437 36.059 -0.622 RESID 56 (K): H 7.300 7.300 8.637 -1.337 RESID 57 (W): N 115.784 115.784 117.602 -1.818 RESID 57 (W): C 173.960 173.960 173.782 0.178 RESID 57 (W): CA 55.957 55.957 56.809 -0.851 RESID 57 (W): CB 35.176 35.176 30.155 5.021 RESID 57 (W): H 6.612 6.612 8.159 -1.547 RESID 58 (G): N 107.657 107.657 105.517 2.140 RESID 58 (G): C 172.720 172.720 171.533 1.187 RESID 58 (G): CA 45.784 45.784 45.333 0.451 RESID 58 (G): H 9.271 9.271 9.298 -0.027 RESID 59 (V): N 118.434 118.434 121.752 -3.318 RESID 59 (V): C 172.973 172.973 174.939 -1.966 RESID 59 (V): CA 60.638 60.638 60.003 0.635 RESID 59 (V): CB 36.036 36.036 34.426 1.610 RESID 59 (V): H 9.080 9.080 8.186 0.894 RESID 60 (E): N 127.915 127.915 122.059 5.856 RESID 60 (E): C 174.464 174.464 174.635 -0.171 RESID 60 (E): CA 53.751 53.751 54.520 -0.769 RESID 60 (E): CB 36.042 36.042 33.638 2.404 RESID 60 (E): H 9.431 9.431 9.358 0.073 RESID 61 (L): N 127.764 127.764 125.258 2.506 RESID 61 (L): C 174.746 174.746 175.432 -0.686 RESID 61 (L): CA 53.991 53.991 54.342 -0.351 RESID 61 (L): CB 46.880 46.880 45.696 1.185 RESID 61 (L): H 8.730 8.730 8.293 0.437 RESID 62 (V): N 126.465 126.465 123.238 3.227 RESID 62 (V): C 174.453 174.453 174.994 -0.541 RESID 62 (V): CA 62.285 62.285 61.306 0.979 RESID 62 (V): CB 35.086 35.086 32.810 2.276 RESID 62 (V): H 9.068 9.068 8.530 0.538 RESID 63 (A): N 130.444 130.444 127.560 2.884 RESID 63 (A): C 174.030 174.030 175.570 -1.540 RESID 63 (A): CA 51.250 51.250 51.741 -0.491 RESID 63 (A): CB 23.503 23.503 21.949 1.554 RESID 63 (A): H 9.124 9.124 8.417 0.707 RESID 64 (A): N 121.285 121.285 125.500 -4.215 RESID 64 (A): C 176.843 176.843 177.222 -0.379 RESID 64 (A): CA 52.170 52.170 52.023 0.147 RESID 64 (A): CB 23.172 23.172 19.716 3.456 RESID 64 (A): H 7.995 7.995 8.687 -0.692 RESID 65 (T): N 109.734 109.734 115.127 -5.393 RESID 65 (T): C 176.739 176.739 173.123 3.616 RESID 65 (T): CA 61.660 61.660 60.038 1.622 RESID 65 (T): CB 68.341 68.341 69.956 -1.615 RESID 65 (T): H 8.108 8.108 8.325 -0.217 RESID 67 (F): N 123.676 123.676 115.163 8.513 RESID 67 (F): CA 56.849 56.849 57.916 -1.067 RESID 67 (F): H 8.382 8.382 8.141 0.241 RESID 74 (K): C 177.704 177.704 175.652 2.052 RESID 74 (K): CA 56.028 56.028 56.763 -0.735 RESID 74 (K): CB 34.062 34.062 30.912 3.150 RESID 75 (G): N 108.841 108.841 107.834 1.007 RESID 75 (G): C 174.405 174.405 173.598 0.807 RESID 75 (G): CA 46.712 46.712 45.943 0.769 RESID 75 (G): H 8.069 8.069 8.116 -0.047 RESID 76 (L): N 120.093 120.093 124.093 -4.000 RESID 76 (L): C 176.997 176.997 175.761 1.236 RESID 76 (L): CA 56.180 56.180 54.635 1.545 RESID 76 (L): CB 45.997 45.997 43.084 2.913 RESID 76 (L): H 7.623 7.623 8.115 -0.492 RESID 79 (G): C 175.675 175.675 172.947 2.728 RESID 79 (G): CA 47.099 47.099 45.799 1.300 RESID 80 (L): N 130.062 130.062 121.189 8.873 RESID 80 (L): C 176.062 176.062 175.321 0.741 RESID 80 (L): CA 55.404 55.404 55.483 -0.079 RESID 80 (L): CB 43.006 43.006 43.370 -0.364 RESID 80 (L): H 9.441 9.441 7.857 1.584 RESID 81 (D): N 124.816 124.816 120.999 3.817 RESID 81 (D): C 178.992 178.992 175.845 3.147 RESID 81 (D): CA 55.769 55.769 53.597 2.172 RESID 81 (D): CB 41.947 41.947 40.667 1.280 RESID 81 (D): H 7.854 7.854 8.180 -0.326 RESID 91 (P): C 175.297 175.297 175.741 -0.444 RESID 91 (P): CA 61.833 61.833 63.509 -1.676 RESID 91 (P): CB 33.531 33.531 32.076 1.455 RESID 92 (A): N 123.521 123.521 126.938 -3.417 RESID 92 (A): C 175.643 175.643 175.984 -0.341 RESID 92 (A): CA 52.675 52.675 50.823 1.852 RESID 92 (A): CB 22.725 22.725 22.731 -0.006 RESID 92 (A): H 8.829 8.829 8.136 0.693 RESID 93 (T): N 117.599 117.599 118.992 -1.393 RESID 93 (T): C 171.440 171.440 172.968 -1.528 RESID 93 (T): CA 62.066 62.066 62.157 -0.091 RESID 93 (T): CB 72.352 72.352 70.874 1.478 RESID 93 (T): H 8.237 8.237 8.204 0.033 RESID 94 (L): N 129.530 129.530 129.484 0.046 RESID 94 (L): C 174.995 174.995 173.931 1.064 RESID 94 (L): CA 54.194 54.194 54.332 -0.138 RESID 94 (L): CB 47.165 47.165 45.280 1.885 RESID 94 (L): H 8.732 8.732 8.391 0.341 RESID 95 (L): N 124.181 124.181 125.841 -1.660 RESID 95 (L): C 175.270 175.270 174.679 0.591 RESID 95 (L): CA 55.533 55.533 54.246 1.287 RESID 95 (L): CB 46.672 46.672 46.692 -0.020 RESID 95 (L): H 9.485 9.485 9.357 0.128 RESID 96 (L): N 123.444 123.444 121.751 1.693 RESID 96 (L): C 174.997 174.997 175.878 -0.881 RESID 96 (L): CA 55.313 55.313 54.134 1.179 RESID 96 (L): CB 45.148 45.148 43.429 1.719 RESID 96 (L): H 8.836 8.836 9.290 -0.454 RESID 97 (Q): N 121.545 121.545 122.777 -1.232 RESID 97 (Q): C 174.324 174.324 174.347 -0.023 RESID 97 (Q): CA 55.388 55.388 53.855 1.533 RESID 97 (Q): CB 37.524 37.524 31.577 5.947 RESID 97 (Q): H 9.566 9.566 9.310 0.256 RESID 98 (Y): N 122.246 122.246 116.836 5.410 RESID 98 (Y): C 173.409 173.409 174.143 -0.734 RESID 98 (Y): CA 55.655 55.655 55.895 -0.240 RESID 98 (Y): CB 43.208 43.208 41.741 1.467 RESID 98 (Y): H 9.053 9.053 8.751 0.302 RESID 99 (Y): N 126.872 126.872 119.731 7.141 RESID 99 (Y): C 175.310 175.310 173.280 2.030 RESID 99 (Y): CA 54.756 54.756 54.008 0.748 RESID 99 (Y): CB 39.635 39.635 37.648 1.987 RESID 99 (Y): H 8.344 8.344 8.383 -0.039 RESID 100 (P): C 178.304 178.304 177.016 1.288 RESID 100 (P): CA 65.410 65.410 63.725 1.685 RESID 100 (P): CB 33.107 33.107 32.488 0.619 RESID 101 (M): N 114.703 114.703 118.844 -4.141 RESID 101 (M): C 178.218 178.218 176.791 1.427 RESID 101 (M): CA 54.147 54.147 56.178 -2.031 RESID 101 (M): CB 30.956 30.956 32.502 -1.546 RESID 101 (M): H 9.432 9.432 8.065 1.367 RESID 102 (G): N 117.671 117.671 105.418 12.253 RESID 102 (G): C 175.611 175.611 173.924 1.687 RESID 102 (G): CA 47.452 47.452 44.873 2.579 RESID 102 (G): H 8.671 8.671 7.829 0.842 RESID 103 (G): N 111.298 111.298 108.393 2.905 RESID 103 (G): C 174.054 174.054 174.431 -0.377 RESID 103 (G): CA 46.820 46.820 44.734 2.086 RESID 103 (G): H 9.436 9.436 8.707 0.729 RESID 104 (T): N 109.330 109.330 114.271 -4.941 RESID 104 (T): C 174.248 174.248 174.957 -0.709 RESID 104 (T): CA 61.454 61.454 60.802 0.652 RESID 104 (T): CB 72.711 72.711 69.810 2.901 RESID 104 (T): H 7.321 7.321 7.713 -0.392 RESID 105 (N): C 175.032 175.032 174.077 0.955 RESID 105 (N): CA 53.413 53.413 53.199 0.214 RESID 105 (N): CB 38.843 38.843 38.434 0.409 RESID 106 (S): N 113.116 113.116 114.932 -1.816 RESID 106 (S): C 175.961 175.961 175.162 0.799 RESID 106 (S): CA 59.289 59.289 57.802 1.487 RESID 106 (S): CB 65.208 65.208 63.515 1.693 RESID 106 (S): H 7.487 7.487 7.556 -0.069 RESID 107 (A): N 132.317 132.317 129.639 2.678 RESID 107 (A): C 176.554 176.554 176.774 -0.220 RESID 107 (A): CA 54.999 54.999 53.400 1.599 RESID 107 (A): CB 19.530 19.530 18.905 0.625 RESID 107 (A): H 8.891 8.891 8.503 0.388 RESID 108 (F): N 116.265 116.265 113.579 2.686 RESID 108 (F): C 174.254 174.254 175.208 -0.954 RESID 108 (F): CA 56.664 56.664 55.670 0.994 RESID 108 (F): CB 41.235 41.235 40.837 0.399 RESID 108 (F): H 7.592 7.592 7.078 0.514 RESID 109 (Q): N 128.401 128.401 121.856 6.545 RESID 109 (Q): C 172.298 172.298 174.248 -1.950 RESID 109 (Q): CA 52.937 52.937 53.184 -0.246 RESID 109 (Q): CB 29.980 29.980 29.535 0.445 RESID 109 (Q): H 9.095 9.095 8.790 0.305 RESID 110 (P): C 175.005 175.005 176.060 -1.055 RESID 110 (P): CA 62.224 62.224 63.221 -0.997 RESID 110 (P): CB 34.129 34.129 32.582 1.547 RESID 111 (Y): N 115.731 115.731 119.012 -3.281 RESID 111 (Y): C 173.783 173.783 174.172 -0.389 RESID 111 (Y): CA 57.072 57.072 57.789 -0.717 RESID 111 (Y): CB 39.435 39.435 43.305 -3.870 RESID 111 (Y): H 8.510 8.510 8.036 0.474 RESID 112 (G): N 103.737 103.737 108.556 -4.819 RESID 112 (G): C 172.014 172.014 171.776 0.238 RESID 112 (G): CA 44.644 44.644 44.156 0.488 RESID 112 (G): H 8.149 8.149 8.270 -0.121 RESID 113 (G): N 108.372 108.372 109.512 -1.140 RESID 113 (G): C 171.486 171.486 172.072 -0.586 RESID 113 (G): CA 46.840 46.840 45.616 1.224 RESID 113 (G): H 9.028 9.028 8.353 0.675 RESID 114 (L): N 120.469 120.469 114.719 5.750 RESID 114 (L): C 175.878 175.878 175.082 0.796 RESID 114 (L): CA 54.611 54.611 52.953 1.658 RESID 114 (L): CB 48.977 48.977 44.791 4.186 RESID 114 (L): H 8.741 8.741 7.902 0.839 RESID 115 (G): N 111.145 111.145 105.423 5.722 RESID 115 (G): C 171.336 171.336 172.211 -0.875 RESID 115 (G): CA 47.855 47.855 45.629 2.226 RESID 115 (G): H 8.952 8.952 7.645 1.307 RESID 116 (V): N 118.641 118.641 118.418 0.223 RESID 116 (V): C 172.617 172.617 174.237 -1.620 RESID 116 (V): CA 60.716 60.716 61.370 -0.654 RESID 116 (V): CB 37.372 37.372 35.741 1.631 RESID 116 (V): H 8.844 8.844 8.696 0.148 RESID 117 (N): N 123.839 123.839 123.110 0.729 RESID 117 (N): C 171.105 171.105 173.377 -2.272 RESID 117 (N): CA 52.942 52.942 52.299 0.643 RESID 117 (N): CB 44.578 44.578 41.710 2.868 RESID 117 (N): H 9.647 9.647 8.978 0.669 RESID 118 (Y): N 125.160 125.160 127.940 -2.780 RESID 118 (Y): C 174.349 174.349 173.807 0.542 RESID 118 (Y): CA 56.557 56.557 57.208 -0.651 RESID 118 (Y): CB 42.564 42.564 42.165 0.399 RESID 118 (Y): H 8.989 8.989 8.273 0.716 RESID 119 (T): N 124.319 124.319 121.490 2.829 RESID 119 (T): C 171.231 171.231 173.265 -2.034 RESID 119 (T): CA 62.951 62.951 60.784 2.167 RESID 119 (T): CB 72.427 72.427 71.532 0.895 RESID 119 (T): H 8.806 8.806 8.055 0.751 RESID 120 (T): N 119.978 119.978 121.889 -1.911 RESID 120 (T): C 171.174 171.174 173.782 -2.608 RESID 120 (T): CA 59.197 59.197 61.481 -2.284 RESID 120 (T): CB 72.088 72.088 69.995 2.093 RESID 120 (T): H 7.559 7.559 8.377 -0.818 RESID 121 (F): C 175.289 175.289 175.007 0.282 RESID 121 (F): CB 44.369 44.369 41.550 2.819 RESID 122 (F): N 117.578 117.578 121.905 -4.327 RESID 122 (F): C 172.555 172.555 175.753 -3.198 RESID 122 (F): CA 56.884 56.884 58.350 -1.466 RESID 122 (F): CB 40.231 40.231 39.869 0.362 RESID 122 (F): H 8.541 8.541 8.127 0.414 RESID 123 (D): N 116.448 116.448 119.304 -2.856 RESID 123 (D): C 175.240 175.240 175.195 0.045 RESID 123 (D): CA 55.834 55.834 53.413 2.421 RESID 123 (D): CB 39.844 39.844 41.184 -1.340 RESID 123 (D): H 8.940 8.940 8.221 0.719 RESID 124 (E): C 177.545 177.545 174.964 2.581 RESID 124 (E): CA 59.890 59.890 56.489 3.401 RESID 124 (E): CB 29.458 29.458 32.007 -2.549 RESID 125 (D): N 126.424 126.424 122.734 3.690 RESID 125 (D): C 176.191 176.191 175.602 0.589 RESID 125 (D): CA 54.011 54.011 54.275 -0.264 RESID 125 (D): CB 43.549 43.549 41.558 1.991 RESID 125 (D): H 9.100 9.100 8.480 0.620 RESID 126 (L): N 127.990 127.990 121.023 6.967 RESID 126 (L): C 175.808 175.808 175.448 0.360 RESID 126 (L): CA 56.268 56.268 53.882 2.386 RESID 126 (L): CB 44.856 44.856 43.836 1.020 RESID 126 (L): H 8.570 8.570 7.940 0.630 RESID 127 (A): N 124.126 124.126 124.824 -0.698 RESID 127 (A): C 179.833 179.833 176.582 3.251 RESID 127 (A): CA 52.721 52.721 52.923 -0.202 RESID 127 (A): CB 20.059 20.059 19.102 0.957 RESID 127 (A): H 7.885 7.885 8.387 -0.502 RESID 129 (N): C 176.927 176.927 176.140 0.787 RESID 129 (N): CB 37.473 37.473 38.546 -1.073 RESID 130 (R): N 117.748 117.748 124.492 -6.744 RESID 130 (R): C 179.430 179.430 177.889 1.541 RESID 130 (R): CA 56.843 56.843 58.068 -1.225 RESID 130 (R): CB 30.326 30.326 30.463 -0.137 RESID 130 (R): H 7.435 7.435 8.859 -1.424 RESID 131 (K): N 122.261 122.261 119.886 2.375 RESID 131 (K): C 180.937 180.937 177.308 3.629 RESID 131 (K): CA 60.461 60.461 58.009 2.452 RESID 131 (K): CB 32.911 32.911 32.412 0.499 RESID 131 (K): H 7.945 7.945 8.122 -0.177 RESID 132 (A): N 122.083 122.083 120.630 1.453 RESID 132 (A): C 178.748 178.748 179.501 -0.753 RESID 132 (A): CA 55.369 55.369 54.480 0.889 RESID 132 (A): CB 19.129 19.129 18.539 0.590 RESID 132 (A): H 7.770 7.770 7.714 0.056 RESID 133 (Q): N 116.102 116.102 116.650 -0.548 RESID 133 (Q): C 175.525 175.525 176.900 -1.375 RESID 133 (Q): CA 57.098 57.098 56.400 0.698 RESID 133 (Q): CB 30.355 30.355 29.282 1.073 RESID 133 (Q): H 7.302 7.302 7.819 -0.517 RESID 134 (G): N 104.444 104.444 108.536 -4.092 RESID 134 (G): C 174.460 174.460 174.519 -0.059 RESID 134 (G): CA 45.882 45.882 45.669 0.213 RESID 134 (G): H 7.596 7.596 7.632 -0.036 RESID 135 (F): N 119.775 119.775 118.012 1.763 RESID 135 (F): C 174.922 174.922 176.060 -1.138 RESID 135 (F): CA 58.894 58.894 56.070 2.824 RESID 135 (F): CB 40.291 40.291 40.472 -0.181 RESID 135 (F): H 7.737 7.737 8.071 -0.334 RESID 136 (S): N 115.673 115.673 119.466 -3.793 RESID 136 (S): C 174.415 174.415 174.860 -0.445 RESID 136 (S): CA 59.679 59.679 59.767 -0.088 RESID 136 (S): CB 66.246 66.246 63.430 2.816 RESID 136 (S): H 8.862 8.862 8.957 -0.095 RESID 137 (S): N 114.341 114.341 114.107 0.234 RESID 137 (S): C 172.164 172.164 173.016 -0.852 RESID 137 (S): CA 58.955 58.955 57.380 1.575 RESID 137 (S): CB 65.592 65.592 64.499 1.093 RESID 137 (S): H 7.912 7.912 8.052 -0.140 RESID 138 (M): N 120.555 120.555 122.079 -1.524 RESID 138 (M): C 173.189 173.189 175.637 -2.448 RESID 138 (M): CA 55.879 55.879 56.139 -0.260 RESID 138 (M): CB 36.962 36.962 33.709 3.253 RESID 138 (M): H 8.461 8.461 8.482 -0.021 RESID 141 (Q): C 176.182 176.182 174.845 1.337 RESID 141 (Q): CB 31.435 31.435 28.721 2.714 RESID 142 (D): N 124.414 124.414 119.746 4.668 RESID 142 (D): C 175.702 175.702 175.370 0.332 RESID 142 (D): CA 56.307 56.307 54.458 1.849 RESID 142 (D): CB 41.738 41.738 42.629 -0.891 RESID 142 (D): H 8.728 8.728 8.894 -0.166 RESID 143 (S): N 114.920 114.920 113.962 0.958 RESID 143 (S): C 172.289 172.289 172.256 0.033 RESID 143 (S): CA 57.652 57.652 58.289 -0.637 RESID 143 (S): CB 66.215 66.215 65.219 0.996 RESID 143 (S): H 8.703 8.703 8.274 0.429 RESID 144 (W): N 126.444 126.444 123.700 2.744 RESID 144 (W): C 177.307 177.307 173.858 3.449 RESID 144 (W): CA 56.875 56.875 55.934 0.941 RESID 144 (W): CB 33.364 33.364 30.912 2.452 RESID 144 (W): H 8.101 8.101 7.908 0.193 RESID 145 (G): N 108.757 108.757 108.883 -0.126 RESID 145 (G): C 171.985 171.985 172.621 -0.636 RESID 145 (G): CA 46.548 46.548 43.730 2.818 RESID 145 (G): H 8.889 8.889 8.100 0.789 RESID 146 (L): N 121.579 121.579 120.259 1.320 RESID 146 (L): C 174.909 174.909 176.091 -1.182 RESID 146 (L): CA 56.175 56.175 53.526 2.650 RESID 146 (L): CB 45.163 45.163 43.322 1.841 RESID 146 (L): H 9.035 9.035 7.898 1.137 RESID 147 (A): N 121.342 121.342 120.507 0.835 RESID 147 (A): C 175.588 175.588 176.393 -0.805 RESID 147 (A): CA 50.934 50.934 50.356 0.578 RESID 147 (A): CB 25.105 25.105 22.741 2.364 RESID 147 (A): H 8.123 8.123 8.969 -0.846 RESID 148 (G): N 106.598 106.598 105.473 1.125 RESID 148 (G): C 171.829 171.829 171.603 0.226 RESID 148 (G): CA 44.748 44.748 45.259 -0.511 RESID 148 (G): H 9.216 9.216 7.868 1.348 RESID 149 (E): N 122.775 122.775 122.671 0.104 RESID 149 (E): C 174.078 174.078 173.781 0.297 RESID 149 (E): CA 55.802 55.802 55.174 0.628 RESID 149 (E): CB 38.415 38.415 33.223 5.192 RESID 149 (E): H 8.493 8.493 8.171 0.322 RESID 150 (L): N 126.310 126.310 126.463 -0.153 RESID 150 (L): C 174.309 174.309 174.837 -0.528 RESID 150 (L): CA 54.942 54.942 53.904 1.038 RESID 150 (L): CB 48.491 48.491 45.785 2.705 RESID 150 (L): H 8.580 8.580 7.939 0.641 RESID 151 (G): N 109.909 109.909 110.414 -0.505 RESID 151 (G): C 170.538 170.538 171.417 -0.879 RESID 151 (G): CA 46.620 46.620 45.861 0.759 RESID 151 (G): H 8.115 8.115 8.548 -0.433 RESID 152 (F): N 111.012 111.012 116.772 -5.760 RESID 152 (F): C 171.455 171.455 174.319 -2.864 RESID 152 (F): CA 58.712 58.712 57.510 1.202 RESID 152 (F): CB 42.495 42.495 43.112 -0.617 RESID 152 (F): H 8.365 8.365 8.607 -0.242 RESID 153 (D): N 119.057 119.057 123.845 -4.788 RESID 153 (D): C 176.522 176.522 175.362 1.160 RESID 153 (D): CA 53.466 53.466 53.893 -0.427 RESID 153 (D): CB 45.097 45.097 41.952 3.145 RESID 153 (D): H 8.014 8.014 8.811 -0.797 RESID 154 (Y): N 123.640 123.640 125.727 -2.087 RESID 154 (Y): C 175.593 175.593 175.077 0.516 RESID 154 (Y): CA 57.888 57.888 57.240 0.648 RESID 154 (Y): CB 42.822 42.822 38.886 3.936 RESID 154 (Y): H 9.744 9.744 8.393 1.351 RESID 155 (M): N 126.409 126.409 121.271 5.138 RESID 155 (M): C 174.938 174.938 175.121 -0.183 RESID 155 (M): CA 55.410 55.410 55.607 -0.197 RESID 155 (M): CB 29.170 29.170 33.047 -3.877 RESID 155 (M): H 8.659 8.659 8.221 0.438 RESID 156 (L): N 125.396 125.396 125.022 0.374 RESID 156 (L): C 177.567 177.567 177.301 0.266 RESID 156 (L): CA 56.573 56.573 55.827 0.746 RESID 156 (L): CB 43.912 43.912 42.959 0.953 RESID 156 (L): H 9.232 9.232 8.195 1.037 RESID 157 (N): N 114.903 114.903 113.658 1.245 RESID 157 (N): C 173.568 173.568 175.880 -2.312 RESID 157 (N): CA 53.192 53.192 55.232 -2.040 RESID 157 (N): CB 37.911 37.911 36.300 1.611 RESID 157 (N): H 8.099 8.099 8.133 -0.034 RESID 158 (E): N 114.724 114.724 118.650 -3.926 RESID 158 (E): C 176.032 176.032 177.689 -1.657 RESID 158 (E): CA 60.678 60.678 58.488 2.190 RESID 158 (E): CB 30.515 30.515 30.266 0.249 RESID 158 (E): H 8.625 8.625 8.581 0.044 RESID 159 (H): N 111.022 111.022 114.346 -3.324 RESID 159 (H): C 173.158 173.158 173.909 -0.751 RESID 159 (H): CA 57.436 57.436 56.160 1.276 RESID 159 (H): CB 33.392 33.392 32.300 1.092 RESID 159 (H): H 8.201 8.201 8.048 0.153 RESID 160 (A): N 122.967 122.967 119.340 3.627 RESID 160 (A): C 176.212 176.212 174.851 1.361 RESID 160 (A): CA 52.322 52.322 51.631 0.691 RESID 160 (A): CB 22.426 22.426 20.918 1.508 RESID 160 (A): H 8.389 8.389 7.513 0.875 RESID 161 (L): N 116.648 116.648 118.061 -1.413 RESID 161 (L): C 174.922 174.922 175.585 -0.663 RESID 161 (L): CA 54.885 54.885 53.808 1.077 RESID 161 (L): CB 46.495 46.495 44.836 1.659 RESID 161 (L): H 8.616 8.616 8.327 0.289 RESID 162 (F): N 121.938 121.938 118.031 3.907 RESID 162 (F): C 171.989 171.989 175.346 -3.357 RESID 162 (F): CA 57.018 57.018 55.744 1.274 RESID 162 (F): CB 44.089 44.089 42.105 1.984 RESID 162 (F): H 9.221 9.221 8.385 0.836 RESID 163 (N): N 127.932 127.932 119.374 8.558 RESID 163 (N): C 171.357 171.357 174.158 -2.801 RESID 163 (N): CA 52.949 52.949 53.116 -0.167 RESID 163 (N): CB 47.040 47.040 40.842 6.198 RESID 163 (N): H 7.735 7.735 8.670 -0.935 RESID 164 (M): N 120.121 120.121 122.701 -2.580 RESID 164 (M): C 172.837 172.837 174.271 -1.434 RESID 164 (M): CA 55.914 55.914 55.122 0.792 RESID 164 (M): CB 38.643 38.643 37.142 1.501 RESID 164 (M): H 7.092 7.092 8.139 -1.047 RESID 165 (A): N 120.745 120.745 123.729 -2.984 RESID 165 (A): C 174.047 174.047 174.339 -0.292 RESID 165 (A): CA 52.414 52.414 51.209 1.205 RESID 165 (A): CB 23.143 23.143 22.497 0.646 RESID 165 (A): H 8.370 8.370 8.631 -0.261 RESID 166 (V): N 118.385 118.385 119.001 -0.616 RESID 166 (V): C 172.556 172.556 175.028 -2.472 RESID 166 (V): CA 60.628 60.628 60.100 0.528 RESID 166 (V): CB 36.127 36.127 33.702 2.425 RESID 166 (V): H 8.723 8.723 8.537 0.186 RESID 167 (W): N 123.258 123.258 129.730 -6.472 RESID 167 (W): C 174.016 174.016 175.211 -1.195 RESID 167 (W): CA 57.604 57.604 56.572 1.032 RESID 167 (W): CB 33.659 33.659 32.089 1.571 RESID 167 (W): H 9.312 9.312 8.167 1.145 RESID 168 (Y): N 121.455 121.455 123.512 -2.057 RESID 168 (Y): C 175.110 175.110 174.338 0.772 RESID 168 (Y): CA 57.186 57.186 57.127 0.059 RESID 168 (Y): CB 42.440 42.440 41.992 0.447 RESID 168 (Y): H 8.398 8.398 8.178 0.220 RESID 169 (M): N 124.800 124.800 126.616 -1.816 RESID 169 (M): C 172.688 172.688 174.144 -1.456 RESID 169 (M): CA 55.640 55.640 54.956 0.684 RESID 169 (M): CB 34.143 34.143 34.039 0.104 RESID 169 (M): H 8.131 8.131 8.529 -0.398 RESID 170 (D): N 122.780 122.780 128.754 -5.974 RESID 170 (D): C 174.864 174.864 175.220 -0.356 RESID 170 (D): CA 54.883 54.883 53.343 1.540 RESID 170 (D): CB 41.678 41.678 42.242 -0.564 RESID 170 (D): H 8.191 8.191 8.330 -0.139 RESID 171 (I): N 127.252 127.252 120.597 6.655 RESID 171 (I): C 174.476 174.476 174.841 -0.365 RESID 171 (I): CA 60.943 60.943 61.702 -0.759 RESID 171 (I): CB 40.521 40.521 38.311 2.210 RESID 171 (I): H 7.805 7.805 8.190 -0.385 RESID 172 (D): N 129.369 129.369 126.476 2.893 RESID 172 (D): C 174.520 174.520 175.335 -0.815 RESID 172 (D): CA 53.801 53.801 53.211 0.590 RESID 172 (D): CB 43.089 43.089 43.463 -0.374 RESID 172 (D): H 8.541 8.541 8.465 0.076 RESID 173 (T): N 118.920 118.920 115.210 3.710 RESID 173 (T): C 172.170 172.170 174.702 -2.532 RESID 173 (T): CA 60.936 60.936 61.360 -0.424 RESID 173 (T): CB 70.002 70.002 70.091 -0.089 RESID 173 (T): H 8.814 8.814 8.062 0.752 RESID 176 (S): C 174.672 174.672 174.028 0.644 RESID 176 (S): CA 58.834 58.834 57.380 1.454 RESID 176 (S): CB 64.984 64.984 62.815 2.169 RESID 177 (I): N 121.645 121.645 123.466 -1.821 RESID 177 (I): C 174.945 174.945 175.594 -0.649 RESID 177 (I): CA 62.346 62.346 60.349 1.997 RESID 177 (I): CB 40.139 40.139 38.769 1.370 RESID 177 (I): H 7.993 7.993 8.221 -0.228 RESID 178 (N): N 127.223 127.223 123.115 4.108 RESID 178 (N): C 179.120 179.120 174.594 4.526 RESID 178 (N): CA 55.663 55.663 52.961 2.702 RESID 178 (N): CB 41.919 41.919 38.843 3.076 RESID 178 (N): H 7.882 7.882 8.536 -0.654 RESID 182 (A): N 124.095 124.095 123.647 0.448 RESID 182 (A): C 177.680 177.680 175.114 2.566 RESID 182 (A): CA 54.216 54.216 51.780 2.436 RESID 182 (A): CB 19.769 19.769 20.494 -0.726 RESID 182 (A): H 8.100 8.100 7.814 0.286 RESID 183 (L): N 118.394 118.394 116.494 1.900 RESID 183 (L): C 177.352 177.352 176.552 0.800 RESID 183 (L): CA 55.827 55.827 55.217 0.610 RESID 183 (L): CB 43.184 43.184 43.639 -0.455 RESID 183 (L): H 7.854 7.854 8.273 -0.419 RESID 184 (G): N 107.897 107.897 111.980 -4.083 RESID 184 (G): C 174.288 174.288 174.961 -0.673 RESID 184 (G): CA 46.676 46.676 44.723 1.953 RESID 184 (G): H 7.883 7.883 8.475 -0.592 RESID 185 (V): N 118.254 118.254 119.515 -1.261 RESID 185 (V): C 175.475 175.475 175.941 -0.466 RESID 185 (V): CA 63.048 63.048 60.568 2.480 RESID 185 (V): CB 33.471 33.471 30.631 2.840 RESID 185 (V): H 7.676 7.676 8.447 -0.771 RESID 186 (N): N 121.756 121.756 117.570 4.186 RESID 186 (N): C 174.724 174.724 174.724 0.000 RESID 186 (N): CA 54.593 54.593 54.210 0.383 RESID 186 (N): CB 39.898 39.898 38.210 1.688 RESID 186 (N): H 8.331 8.331 8.373 -0.042 RESID 187 (K): N 120.959 120.959 118.697 2.262 RESID 187 (K): C 174.652 174.652 174.639 0.013 RESID 187 (K): CA 57.198 57.198 56.338 0.860 RESID 187 (K): CB 34.043 34.043 34.243 -0.200 RESID 187 (K): H 8.031 8.031 7.810 0.221 RESID 189 (K): C 176.088 176.088 174.593 1.495 RESID 189 (K): CA 57.442 57.442 56.187 1.255 RESID 190 (V): N 121.122 121.122 121.553 -0.431 RESID 190 (V): C 175.545 175.545 173.744 1.801 RESID 190 (V): CA 63.121 63.121 62.359 0.762 RESID 190 (V): CB 33.948 33.948 34.450 -0.502 RESID 190 (V): H 8.067 8.067 8.676 -0.609 RESID 191 (D): N 124.022 124.022 124.957 -0.935 RESID 191 (D): C 175.710 175.710 174.609 1.101 RESID 191 (D): CA 55.269 55.269 53.636 1.633 RESID 191 (D): CB 41.978 41.978 42.849 -0.871 RESID 191 (D): H 8.282 8.282 8.339 -0.057 RESID 192 (V): N 118.928 118.928 119.047 -0.119 RESID 192 (V): C 175.433 175.433 174.781 0.652 RESID 192 (V): CA 62.820 62.820 61.898 0.922 RESID 192 (V): CB 34.105 34.105 33.435 0.670 RESID 192 (V): H 7.877 7.877 8.190 -0.313 RESID 193 (D): N 124.364 124.364 128.092 -3.728 RESID 193 (D): C 176.118 176.118 175.087 1.031 RESID 193 (D): CA 55.211 55.211 54.450 0.761 RESID 193 (D): CB 42.033 42.033 41.797 0.236 RESID 193 (D): H 8.335 8.335 8.555 -0.220 RESID 198 (V): N 126.400 126.400 117.600 8.800 RESID 198 (V): C 174.600 174.600 173.885 0.715 RESID 198 (V): CA 60.440 60.440 60.862 -0.422 RESID 198 (V): CB 35.100 35.100 34.878 0.222 RESID 198 (V): H 8.474 8.474 8.244 0.230 RESID 199 (Y): N 123.900 123.900 121.660 2.240 RESID 199 (Y): C 173.600 173.600 175.338 -1.738 RESID 199 (Y): CA 55.510 55.510 57.079 -1.569 RESID 199 (Y): CB 40.630 40.630 40.740 -0.110 RESID 199 (Y): H 8.748 8.748 8.352 0.396 RESID 200 (M): N 123.700 123.700 122.834 0.866 RESID 200 (M): CA 49.420 49.420 54.184 -4.764 RESID 200 (M): H 9.057 9.057 8.442 0.615 RESID 201 (I): C 174.016 174.016 173.642 0.374 RESID 201 (I): CA 60.474 60.474 59.663 0.811 RESID 201 (I): CB 42.435 42.435 40.545 1.889 RESID 202 (G): N 113.215 113.215 111.610 1.605 RESID 202 (G): C 170.124 170.124 172.293 -2.169 RESID 202 (G): CA 47.560 47.560 44.090 3.470 RESID 202 (G): H 8.646 8.646 7.701 0.945 RESID 203 (F): N 116.782 116.782 117.187 -0.405 RESID 203 (F): C 174.063 174.063 175.028 -0.965 RESID 203 (F): CA 56.451 56.451 56.861 -0.409 RESID 203 (F): CB 45.699 45.699 43.710 1.989 RESID 203 (F): H 8.482 8.482 8.528 -0.046 RESID 204 (G): N 105.936 105.936 106.720 -0.784 RESID 204 (G): C 171.097 171.097 171.820 -0.723 RESID 204 (G): CA 47.474 47.474 44.605 2.869 RESID 204 (G): H 9.003 9.003 8.585 0.418 RESID 205 (Y): N 121.196 121.196 119.034 2.162 RESID 205 (Y): C 172.994 172.994 173.594 -0.600 RESID 205 (Y): CA 57.686 57.686 56.470 1.216 RESID 205 (Y): CB 45.190 45.190 42.946 2.244 RESID 205 (Y): H 9.413 9.413 8.346 1.067 RESID 206 (K): N 126.788 126.788 125.246 1.542 RESID 206 (K): C 174.161 174.161 174.559 -0.398 RESID 206 (K): CA 55.430 55.430 55.428 0.002 RESID 206 (K): CB 35.425 35.425 33.187 2.238 RESID 206 (K): H 8.364 8.364 7.979 0.385 RESID 207 (F): N 126.168 126.168 121.526 4.642 RESID 207 (F): C 175.094 175.094 174.848 0.246 RESID 207 (F): CA 58.690 58.690 57.518 1.172 RESID 207 (F): CB 41.663 41.663 41.315 0.348 RESID 207 (F): H 9.308 9.308 8.005 1.303 RESID 208 (L): N 123.199 123.199 123.575 -0.376 RESID 208 (L): C 176.580 176.580 176.543 0.037 RESID 208 (L): CA 55.471 55.471 54.755 0.716 RESID 208 (L): CB 44.713 44.713 43.919 0.794 RESID 208 (L): H 8.376 8.376 8.429 -0.053 RESID 209 (E): N 121.960 121.960 123.276 -1.316 RESID 209 (E): C 176.226 176.226 176.482 -0.256 RESID 209 (E): CA 57.732 57.732 56.524 1.208 RESID 209 (E): CB 31.453 31.453 29.992 1.461 RESID 209 (E): H 8.500 8.500 9.020 -0.520 N HA C CA CB H RESID 3 (K): 4.471 ----- -0.986 -0.932 -0.853 0.698 RESID 4 (A): -1.967 ----- 0.015 0.805 -0.133 0.402 RESID 5 (G): -1.025 ----- -1.248 -0.161 ----- 1.130 RESID 6 (D): 0.505 ----- -0.622 0.242 -0.031 0.070 RESID 7 (F): -5.523 ----- 0.209 0.020 2.835 -0.248 RESID 8 (I): 0.500 ----- -0.152 2.502 2.210 1.618 RESID 9 (I): 4.892 ----- -1.054 -0.186 3.718 0.212 RESID 10 (R): -1.426 ----- -0.675 0.271 -1.243 0.140 RESID 11 (G): -1.294 ----- -0.436 -0.280 ----- 0.217 RESID 12 (G): -0.501 ----- -0.754 3.086 ----- 0.672 RESID 13 (F): 0.780 ----- -1.920 -1.772 2.053 -0.129 RESID 18 (P): ----- ----- -0.108 1.466 1.278 ----- RESID 19 (D): 1.689 ----- 0.300 1.456 2.418 -0.174 RESID 20 (D): 4.174 ----- 0.230 -0.046 0.810 0.070 RESID 21 (S): 2.038 ----- 1.495 2.484 -1.037 0.279 RESID 22 (S): 2.919 ----- 0.954 0.721 0.808 0.067 RESID 23 (S): 0.110 ----- 1.144 1.264 1.258 -0.008 RESID 24 (D): 2.291 ----- 0.649 0.834 0.614 0.391 RESID 25 (I): 0.996 ----- 0.775 0.221 1.176 -0.533 RESID 26 (K): 2.558 ----- 0.550 1.375 0.556 0.062 RESID 27 (L): 1.841 ----- 0.427 1.935 0.387 0.004 RESID 28 (D): -0.586 ----- 0.689 1.480 0.954 -0.157 RESID 29 (G): 0.359 ----- 0.455 2.368 ----- -0.114 RESID 30 (A): 1.852 ----- -0.275 0.559 0.534 -0.017 RESID 31 (K): -0.186 ----- 1.089 1.455 1.654 -0.143 RESID 32 (Q): 1.517 ----- 1.080 1.992 -0.855 0.493 RESID 33 (R): 0.978 ----- 0.871 1.699 0.916 -0.051 RESID 36 (K): ----- ----- 0.659 1.908 -0.209 ----- RESID 37 (A): 2.353 ----- 1.191 1.022 1.169 -0.352 RESID 38 (T): -0.811 ----- 1.093 0.585 1.772 0.512 RESID 39 (V): -3.526 ----- -0.233 1.842 1.540 -0.282 RESID 40 (D): 3.250 ----- 0.295 0.797 0.580 0.144 RESID 41 (S): -3.086 ----- 0.413 1.028 1.907 -0.500 RESID 42 (D): -0.474 ----- 0.284 1.313 1.147 0.277 RESID 43 (T): ----- ----- 1.458 0.515 1.470 ----- RESID 44 (Q): 3.544 ----- 1.503 1.322 4.209 0.465 RESID 45 (L): 3.742 ----- -0.093 1.259 0.559 0.040 RESID 46 (G): 2.387 ----- -0.424 0.944 ----- 0.831 RESID 47 (L): 1.634 ----- 0.324 0.784 2.100 0.639 RESID 48 (T): -3.771 ----- -0.918 -1.684 1.311 0.027 RESID 49 (F): -4.168 ----- -1.187 -1.174 2.354 0.044 RESID 50 (T): 7.299 ----- -0.104 2.041 3.051 1.295 RESID 51 (Y): 0.919 ----- -0.571 0.204 2.685 0.476 RESID 52 (M): 7.435 ----- 0.089 -1.945 -4.876 -0.203 RESID 53 (F): 1.635 ----- -1.520 1.532 -2.994 -1.478 RESID 54 (A): -4.906 ----- -2.767 -2.276 5.851 -0.095 RESID 55 (D): -3.380 ----- -0.247 3.486 1.009 -0.160 RESID 56 (K): -9.376 ----- -1.208 -1.420 -0.622 -1.337 RESID 57 (W): -1.818 ----- 0.178 -0.851 5.021 -1.547 RESID 58 (G): 2.140 ----- 1.187 0.451 ----- -0.027 RESID 59 (V): -3.318 ----- -1.966 0.635 1.610 0.894 RESID 60 (E): 5.856 ----- -0.171 -0.769 2.404 0.073 RESID 61 (L): 2.506 ----- -0.686 -0.351 1.185 0.437 RESID 62 (V): 3.227 ----- -0.541 0.979 2.276 0.538 RESID 63 (A): 2.884 ----- -1.540 -0.491 1.554 0.707 RESID 64 (A): -4.215 ----- -0.379 0.147 3.456 -0.692 RESID 65 (T): -5.393 ----- 3.616 1.622 -1.615 -0.217 RESID 67 (F): 8.513 ----- ----- -1.067 ----- 0.241 RESID 74 (K): ----- ----- 2.052 -0.735 3.150 ----- RESID 75 (G): 1.007 ----- 0.807 0.769 ----- -0.047 RESID 76 (L): -4.000 ----- 1.236 1.545 2.913 -0.492 RESID 79 (G): ----- ----- 2.728 1.300 ----- ----- RESID 80 (L): 8.873 ----- 0.741 -0.079 -0.364 1.584 RESID 81 (D): 3.817 ----- 3.147 2.172 1.280 -0.326 RESID 91 (P): ----- ----- -0.444 -1.676 1.455 ----- RESID 92 (A): -3.417 ----- -0.341 1.852 -0.006 0.693 RESID 93 (T): -1.393 ----- -1.528 -0.091 1.478 0.033 RESID 94 (L): 0.046 ----- 1.064 -0.138 1.885 0.341 RESID 95 (L): -1.660 ----- 0.591 1.287 -0.020 0.128 RESID 96 (L): 1.693 ----- -0.881 1.179 1.719 -0.454 RESID 97 (Q): -1.232 ----- -0.023 1.533 5.947 0.256 RESID 98 (Y): 5.410 ----- -0.734 -0.240 1.467 0.302 RESID 99 (Y): 7.141 ----- 2.030 0.748 1.987 -0.039 RESID 100 (P): ----- ----- 1.288 1.685 0.619 ----- RESID 101 (M): -4.141 ----- 1.427 -2.031 -1.546 1.367 RESID 102 (G): 12.253 ----- 1.687 2.579 ----- 0.842 RESID 103 (G): 2.905 ----- -0.377 2.086 ----- 0.729 RESID 104 (T): -4.941 ----- -0.709 0.652 2.901 -0.392 RESID 105 (N): ----- ----- 0.955 0.214 0.409 ----- RESID 106 (S): -1.816 ----- 0.799 1.487 1.693 -0.069 RESID 107 (A): 2.678 ----- -0.220 1.599 0.625 0.388 RESID 108 (F): 2.686 ----- -0.954 0.994 0.399 0.514 RESID 109 (Q): 6.545 ----- -1.950 -0.246 0.445 0.305 RESID 110 (P): ----- ----- -1.055 -0.997 1.547 ----- RESID 111 (Y): -3.281 ----- -0.389 -0.717 -3.870 0.474 RESID 112 (G): -4.819 ----- 0.238 0.488 ----- -0.121 RESID 113 (G): -1.140 ----- -0.586 1.224 ----- 0.675 RESID 114 (L): 5.750 ----- 0.796 1.658 4.186 0.839 RESID 115 (G): 5.722 ----- -0.875 2.226 ----- 1.307 RESID 116 (V): 0.223 ----- -1.620 -0.654 1.631 0.148 RESID 117 (N): 0.729 ----- -2.272 0.643 2.868 0.669 RESID 118 (Y): -2.780 ----- 0.542 -0.651 0.399 0.716 RESID 119 (T): 2.829 ----- -2.034 2.167 0.895 0.751 RESID 120 (T): -1.911 ----- -2.608 -2.284 2.093 -0.818 RESID 121 (F): ----- ----- 0.282 ----- 2.819 ----- RESID 122 (F): -4.327 ----- -3.198 -1.466 0.362 0.414 RESID 123 (D): -2.856 ----- 0.045 2.421 -1.340 0.719 RESID 124 (E): ----- ----- 2.581 3.401 -2.549 ----- RESID 125 (D): 3.690 ----- 0.589 -0.264 1.991 0.620 RESID 126 (L): 6.967 ----- 0.360 2.386 1.020 0.630 RESID 127 (A): -0.698 ----- 3.251 -0.202 0.957 -0.502 RESID 129 (N): ----- ----- 0.787 ----- -1.073 ----- RESID 130 (R): -6.744 ----- 1.541 -1.225 -0.137 -1.424 RESID 131 (K): 2.375 ----- 3.629 2.452 0.499 -0.177 RESID 132 (A): 1.453 ----- -0.753 0.889 0.590 0.056 RESID 133 (Q): -0.548 ----- -1.375 0.698 1.073 -0.517 RESID 134 (G): -4.092 ----- -0.059 0.213 ----- -0.036 RESID 135 (F): 1.763 ----- -1.138 2.824 -0.181 -0.334 RESID 136 (S): -3.793 ----- -0.445 -0.088 2.816 -0.095 RESID 137 (S): 0.234 ----- -0.852 1.575 1.093 -0.140 RESID 138 (M): -1.524 ----- -2.448 -0.260 3.253 -0.021 RESID 141 (Q): ----- ----- 1.337 ----- 2.714 ----- RESID 142 (D): 4.668 ----- 0.332 1.849 -0.891 -0.166 RESID 143 (S): 0.958 ----- 0.033 -0.637 0.996 0.429 RESID 144 (W): 2.744 ----- 3.449 0.941 2.452 0.193 RESID 145 (G): -0.126 ----- -0.636 2.818 ----- 0.789 RESID 146 (L): 1.320 ----- -1.182 2.650 1.841 1.137 RESID 147 (A): 0.835 ----- -0.805 0.578 2.364 -0.846 RESID 148 (G): 1.125 ----- 0.226 -0.511 ----- 1.348 RESID 149 (E): 0.104 ----- 0.297 0.628 5.192 0.322 RESID 150 (L): -0.153 ----- -0.528 1.038 2.705 0.641 RESID 151 (G): -0.505 ----- -0.879 0.759 ----- -0.433 RESID 152 (F): -5.760 ----- -2.864 1.202 -0.617 -0.242 RESID 153 (D): -4.788 ----- 1.160 -0.427 3.145 -0.797 RESID 154 (Y): -2.087 ----- 0.516 0.648 3.936 1.351 RESID 155 (M): 5.138 ----- -0.183 -0.197 -3.877 0.438 RESID 156 (L): 0.374 ----- 0.266 0.746 0.953 1.037 RESID 157 (N): 1.245 ----- -2.312 -2.040 1.611 -0.034 RESID 158 (E): -3.926 ----- -1.657 2.190 0.249 0.044 RESID 159 (H): -3.324 ----- -0.751 1.276 1.092 0.153 RESID 160 (A): 3.627 ----- 1.361 0.691 1.508 0.875 RESID 161 (L): -1.413 ----- -0.663 1.077 1.659 0.289 RESID 162 (F): 3.907 ----- -3.357 1.274 1.984 0.836 RESID 163 (N): 8.558 ----- -2.801 -0.167 6.198 -0.935 RESID 164 (M): -2.580 ----- -1.434 0.792 1.501 -1.047 RESID 165 (A): -2.984 ----- -0.292 1.205 0.646 -0.261 RESID 166 (V): -0.616 ----- -2.472 0.528 2.425 0.186 RESID 167 (W): -6.472 ----- -1.195 1.032 1.571 1.145 RESID 168 (Y): -2.057 ----- 0.772 0.059 0.447 0.220 RESID 169 (M): -1.816 ----- -1.456 0.684 0.104 -0.398 RESID 170 (D): -5.974 ----- -0.356 1.540 -0.564 -0.139 RESID 171 (I): 6.655 ----- -0.365 -0.759 2.210 -0.385 RESID 172 (D): 2.893 ----- -0.815 0.590 -0.374 0.076 RESID 173 (T): 3.710 ----- -2.532 -0.424 -0.089 0.752 RESID 176 (S): ----- ----- 0.644 1.454 2.169 ----- RESID 177 (I): -1.821 ----- -0.649 1.997 1.370 -0.228 RESID 178 (N): 4.108 ----- 4.526 2.702 3.076 -0.654 RESID 182 (A): 0.448 ----- 2.566 2.436 -0.726 0.286 RESID 183 (L): 1.900 ----- 0.800 0.610 -0.455 -0.419 RESID 184 (G): -4.083 ----- -0.673 1.953 ----- -0.592 RESID 185 (V): -1.261 ----- -0.466 2.480 2.840 -0.771 RESID 186 (N): 4.186 ----- 0.000 0.383 1.688 -0.042 RESID 187 (K): 2.262 ----- 0.013 0.860 -0.200 0.221 RESID 189 (K): ----- ----- 1.495 1.255 ----- ----- RESID 190 (V): -0.431 ----- 1.801 0.762 -0.502 -0.609 RESID 191 (D): -0.935 ----- 1.101 1.633 -0.871 -0.057 RESID 192 (V): -0.119 ----- 0.652 0.922 0.670 -0.313 RESID 193 (D): -3.728 ----- 1.031 0.761 0.236 -0.220 RESID 198 (V): 8.800 ----- 0.715 -0.422 0.222 0.230 RESID 199 (Y): 2.240 ----- -1.738 -1.569 -0.110 0.396 RESID 200 (M): 0.866 ----- ----- -4.764 ----- 0.615 RESID 201 (I): ----- ----- 0.374 0.811 1.889 ----- RESID 202 (G): 1.605 ----- -2.169 3.470 ----- 0.945 RESID 203 (F): -0.405 ----- -0.965 -0.409 1.989 -0.046 RESID 204 (G): -0.784 ----- -0.723 2.869 ----- 0.418 RESID 205 (Y): 2.162 ----- -0.600 1.216 2.244 1.067 RESID 206 (K): 1.542 ----- -0.398 0.002 2.238 0.385 RESID 207 (F): 4.642 ----- 0.246 1.172 0.348 1.303 RESID 208 (L): -0.376 ----- 0.037 0.716 0.794 -0.053 RESID 209 (E): -1.316 ----- -0.256 1.208 1.461 -0.520 DATA CS_STAT_INFO N RMS: 3.666 ppm Count: 154 Average Difference: -0.529 +/- 3.639 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 169 Average Difference: 0.032 +/- 1.367 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 168 Average Difference: -0.689 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 2.079 ppm Count: 148 Average Difference: -1.165 +/- 1.728 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 154 Average Difference: -0.150 +/- 0.599 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.393 175.393 175.096 0.297 RESID 2 (H): CA 53.804 53.804 55.316 -1.512 RESID 2 (H): CB 30.780 30.780 29.452 1.328 RESID 3 (K): N 121.908 121.908 123.183 -1.275 RESID 3 (K): C 173.475 173.475 174.965 -1.490 RESID 3 (K): CA 55.027 55.027 54.476 0.551 RESID 3 (K): CB 35.200 35.200 36.442 -1.242 RESID 3 (K): H 8.608 8.608 8.030 0.578 RESID 4 (A): N 120.771 120.771 121.302 -0.531 RESID 4 (A): C 178.118 178.118 178.625 -0.507 RESID 4 (A): CA 53.439 53.439 53.397 0.042 RESID 4 (A): CB 18.049 18.049 18.756 -0.707 RESID 4 (A): H 8.581 8.581 8.273 0.308 RESID 5 (G): N 112.807 112.807 110.380 2.427 RESID 5 (G): C 173.788 173.788 174.056 -0.268 RESID 5 (G): CA 44.820 44.820 44.721 0.099 RESID 5 (G): H 9.170 9.170 8.523 0.647 RESID 6 (D): N 121.504 121.504 121.773 -0.269 RESID 6 (D): C 174.307 174.307 174.701 -0.394 RESID 6 (D): CA 55.818 55.818 55.045 0.773 RESID 6 (D): CB 41.575 41.575 41.171 0.404 RESID 6 (D): H 7.619 7.619 7.485 0.134 RESID 7 (F): N 121.212 121.212 119.842 1.370 RESID 7 (F): C 174.030 174.030 173.759 0.271 RESID 7 (F): CA 56.601 56.601 54.770 1.831 RESID 7 (F): CB 43.076 43.076 40.263 2.813 RESID 7 (F): H 8.285 8.285 8.192 0.093 RESID 8 (I): N 128.185 128.185 117.740 10.445 RESID 8 (I): C 173.961 173.961 174.091 -0.130 RESID 8 (I): CA 61.723 61.723 59.094 2.628 RESID 8 (I): CB 43.669 43.669 42.261 1.408 RESID 8 (I): H 9.245 9.245 8.909 0.336 RESID 9 (I): N 125.624 125.624 123.032 2.592 RESID 9 (I): C 173.731 173.731 175.454 -1.723 RESID 9 (I): CA 60.290 60.290 60.357 -0.067 RESID 9 (I): CB 42.091 42.091 38.520 3.571 RESID 9 (I): H 8.628 8.628 8.419 0.209 RESID 10 (R): N 125.025 125.025 127.074 -2.049 RESID 10 (R): C 175.074 175.074 176.474 -1.400 RESID 10 (R): CA 54.494 54.494 54.792 -0.298 RESID 10 (R): CB 32.772 32.772 33.289 -0.517 RESID 10 (R): H 9.225 9.225 8.040 1.185 RESID 11 (G): N 106.141 106.141 105.281 0.860 RESID 11 (G): C 171.959 171.959 172.477 -0.518 RESID 11 (G): CA 45.207 45.207 44.674 0.533 RESID 11 (G): H 8.885 8.885 8.643 0.242 RESID 12 (G): N 107.818 107.818 105.081 2.737 RESID 12 (G): C 171.465 171.465 172.575 -1.110 RESID 12 (G): CA 47.313 47.313 45.480 1.833 RESID 12 (G): H 8.433 8.433 7.771 0.662 RESID 13 (F): N 120.233 120.233 120.650 -0.417 RESID 13 (F): C 174.056 174.056 176.159 -2.103 RESID 13 (F): CA 57.151 57.151 58.208 -1.056 RESID 13 (F): CB 41.625 41.625 40.140 1.485 RESID 13 (F): H 8.606 8.606 8.735 -0.129 RESID 18 (P): C 176.552 176.552 175.382 1.170 RESID 18 (P): CA 64.091 64.091 63.179 0.912 RESID 18 (P): CB 33.649 33.649 32.607 1.042 RESID 19 (D): N 121.094 121.094 118.450 2.644 RESID 19 (D): C 176.047 176.047 175.873 0.174 RESID 19 (D): CA 55.274 55.274 55.352 -0.078 RESID 19 (D): CB 42.043 42.043 40.550 1.493 RESID 19 (D): H 8.372 8.372 8.398 -0.026 RESID 20 (D): N 123.179 123.179 120.526 2.653 RESID 20 (D): C 176.790 176.790 177.375 -0.585 RESID 20 (D): CA 55.095 55.095 54.730 0.365 RESID 20 (D): CB 41.834 41.834 41.461 0.373 RESID 20 (D): H 8.357 8.357 8.611 -0.254 RESID 21 (S): N 117.319 117.319 115.845 1.474 RESID 21 (S): C 175.218 175.218 174.927 0.291 RESID 21 (S): CA 60.134 60.134 60.529 -0.395 RESID 21 (S): CB 64.701 64.701 63.296 1.405 RESID 21 (S): H 8.398 8.398 8.449 -0.051 RESID 22 (S): N 117.994 117.994 115.995 1.999 RESID 22 (S): C 174.877 174.877 174.214 0.663 RESID 22 (S): CA 59.839 59.839 58.739 1.101 RESID 22 (S): CB 64.669 64.669 62.448 2.221 RESID 22 (S): H 8.314 8.314 8.260 0.054 RESID 23 (S): N 117.809 117.809 120.136 -2.327 RESID 23 (S): C 174.298 174.298 173.909 0.389 RESID 23 (S): CA 59.629 59.629 58.425 1.204 RESID 23 (S): CB 64.802 64.802 64.434 0.368 RESID 23 (S): H 8.143 8.143 8.288 -0.145 RESID 24 (D): N 122.829 122.829 122.299 0.530 RESID 24 (D): C 176.250 176.250 175.194 1.056 RESID 24 (D): CA 55.493 55.493 55.664 -0.171 RESID 24 (D): CB 41.841 41.841 40.622 1.219 RESID 24 (D): H 8.234 8.234 8.144 0.090 RESID 25 (I): N 120.717 120.717 123.474 -2.757 RESID 25 (I): C 176.204 176.204 176.597 -0.393 RESID 25 (I): CA 62.556 62.556 61.526 1.030 RESID 25 (I): CB 39.668 39.668 38.742 0.926 RESID 25 (I): H 7.884 7.884 8.229 -0.345 RESID 26 (K): N 124.527 124.527 119.123 5.404 RESID 26 (K): C 176.616 176.616 174.840 1.776 RESID 26 (K): CA 57.192 57.192 57.170 0.022 RESID 26 (K): CB 33.809 33.809 31.835 1.974 RESID 26 (K): H 8.164 8.164 8.304 -0.140 RESID 27 (L): N 123.292 123.292 119.575 3.717 RESID 27 (L): C 177.077 177.077 174.731 2.346 RESID 27 (L): CA 56.173 56.173 54.371 1.802 RESID 27 (L): CB 43.317 43.317 44.342 -1.024 RESID 27 (L): H 8.100 8.100 7.572 0.528 RESID 28 (D): N 121.059 121.059 123.886 -2.827 RESID 28 (D): C 176.929 176.929 175.507 1.422 RESID 28 (D): CA 55.348 55.348 53.910 1.438 RESID 28 (D): CB 42.075 42.075 42.152 -0.077 RESID 28 (D): H 8.209 8.209 8.495 -0.286 RESID 29 (G): N 110.032 110.032 110.490 -0.458 RESID 29 (G): C 174.364 174.364 173.344 1.020 RESID 29 (G): CA 46.878 46.878 45.386 1.492 RESID 29 (G): H 8.274 8.274 8.226 0.048 RESID 30 (A): N 124.102 124.102 121.834 2.268 RESID 30 (A): C 178.005 178.005 176.572 1.433 RESID 30 (A): CA 53.824 53.824 51.737 2.087 RESID 30 (A): CB 20.127 20.127 20.217 -0.090 RESID 30 (A): H 8.085 8.085 7.943 0.142 RESID 31 (K): N 119.810 119.810 120.321 -0.511 RESID 31 (K): C 176.650 176.650 175.005 1.645 RESID 31 (K): CA 57.472 57.472 56.834 0.638 RESID 31 (K): CB 33.948 33.948 32.036 1.912 RESID 31 (K): H 8.075 8.075 8.292 -0.217 RESID 32 (Q): N 121.045 121.045 121.278 -0.233 RESID 32 (Q): C 175.862 175.862 175.540 0.322 RESID 32 (Q): CA 56.939 56.939 55.349 1.590 RESID 32 (Q): CB 30.194 30.194 30.392 -0.198 RESID 32 (Q): H 8.182 8.182 8.208 -0.026 RESID 33 (R): N 122.683 122.683 123.093 -0.410 RESID 33 (R): C 176.492 176.492 176.624 -0.132 RESID 33 (R): CA 57.082 57.082 56.456 0.626 RESID 33 (R): CB 31.952 31.952 30.816 1.136 RESID 33 (R): H 8.288 8.288 8.344 -0.056 RESID 36 (K): C 176.028 176.028 176.358 -0.330 RESID 36 (K): CA 57.223 57.223 55.728 1.494 RESID 36 (K): CB 34.262 34.262 32.865 1.397 RESID 37 (A): N 125.793 125.793 126.877 -1.084 RESID 37 (A): C 177.567 177.567 177.118 0.449 RESID 37 (A): CA 53.568 53.568 52.498 1.070 RESID 37 (A): CB 20.408 20.408 17.450 2.958 RESID 37 (A): H 8.329 8.329 8.893 -0.564 RESID 38 (T): N 113.398 113.398 108.421 4.977 RESID 38 (T): C 174.556 174.556 174.758 -0.202 RESID 38 (T): CA 62.551 62.551 62.398 0.152 RESID 38 (T): CB 71.054 71.054 68.873 2.181 RESID 38 (T): H 8.007 8.007 7.713 0.294 RESID 39 (V): N 120.865 120.865 124.300 -3.435 RESID 39 (V): C 175.523 175.523 176.792 -1.269 RESID 39 (V): CA 63.100 63.100 62.578 0.522 RESID 39 (V): CB 34.044 34.044 31.695 2.349 RESID 39 (V): H 8.043 8.043 8.353 -0.310 RESID 40 (D): N 124.053 124.053 119.442 4.611 RESID 40 (D): C 176.132 176.132 175.673 0.459 RESID 40 (D): CA 55.281 55.281 55.077 0.204 RESID 40 (D): CB 42.219 42.219 41.016 1.203 RESID 40 (D): H 8.333 8.333 7.960 0.373 RESID 41 (S): N 115.655 115.655 115.681 -0.026 RESID 41 (S): C 174.147 174.147 172.501 1.646 RESID 41 (S): CA 59.367 59.367 58.540 0.827 RESID 41 (S): CB 65.027 65.027 63.261 1.766 RESID 41 (S): H 8.142 8.142 8.448 -0.306 RESID 42 (D): N 123.005 123.005 120.477 2.528 RESID 42 (D): C 176.578 176.578 175.524 1.054 RESID 42 (D): CA 55.439 55.439 54.433 1.006 RESID 42 (D): CB 42.404 42.404 42.453 -0.049 RESID 42 (D): H 8.433 8.433 8.035 0.398 RESID 43 (T): C 176.244 176.244 174.524 1.720 RESID 43 (T): CA 62.772 62.772 62.345 0.427 RESID 43 (T): CB 71.018 71.018 69.754 1.264 RESID 44 (Q): N 123.824 123.824 122.503 1.321 RESID 44 (Q): C 177.061 177.061 173.804 3.257 RESID 44 (Q): CA 57.279 57.279 54.910 2.369 RESID 44 (Q): CB 33.662 33.662 29.890 3.772 RESID 44 (Q): H 8.270 8.270 8.184 0.086 RESID 45 (L): N 122.159 122.159 125.508 -3.349 RESID 45 (L): C 176.419 176.419 176.475 -0.056 RESID 45 (L): CA 56.118 56.118 53.422 2.696 RESID 45 (L): CB 42.621 42.621 43.657 -1.036 RESID 45 (L): H 7.940 7.940 8.506 -0.566 RESID 46 (G): N 107.861 107.861 109.156 -1.295 RESID 46 (G): C 171.538 171.538 172.304 -0.766 RESID 46 (G): CA 44.775 44.775 44.225 0.550 RESID 46 (G): H 8.566 8.566 8.131 0.435 RESID 47 (L): N 122.959 122.959 125.890 -2.931 RESID 47 (L): C 175.422 175.422 175.737 -0.315 RESID 47 (L): CA 54.331 54.331 53.947 0.385 RESID 47 (L): CB 48.343 48.343 46.301 2.042 RESID 47 (L): H 8.457 8.457 7.909 0.548 RESID 48 (T): N 112.144 112.144 116.055 -3.911 RESID 48 (T): C 172.347 172.347 173.675 -1.328 RESID 48 (T): CA 59.573 59.573 59.956 -0.383 RESID 48 (T): CB 72.843 72.843 71.851 0.992 RESID 48 (T): H 8.814 8.814 8.492 0.322 RESID 49 (F): N 118.787 118.787 122.122 -3.335 RESID 49 (F): C 174.623 174.623 174.184 0.439 RESID 49 (F): CA 55.737 55.737 57.044 -1.307 RESID 49 (F): CB 42.986 42.986 42.609 0.377 RESID 49 (F): H 8.455 8.455 8.392 0.063 RESID 50 (T): N 121.279 121.279 123.117 -1.838 RESID 50 (T): C 173.272 173.272 173.474 -0.202 RESID 50 (T): CA 63.315 63.315 60.892 2.424 RESID 50 (T): CB 74.327 74.327 70.569 3.758 RESID 50 (T): H 9.372 9.372 9.313 0.059 RESID 51 (Y): N 126.005 126.005 125.602 0.403 RESID 51 (Y): C 174.837 174.837 175.268 -0.431 RESID 51 (Y): CA 56.860 56.860 57.313 -0.453 RESID 51 (Y): CB 42.447 42.447 40.577 1.870 RESID 51 (Y): H 9.157 9.157 8.558 0.599 RESID 52 (M): N 127.601 127.601 124.552 3.049 RESID 52 (M): C 174.466 174.466 175.246 -0.780 RESID 52 (M): CA 53.171 53.171 56.527 -3.356 RESID 52 (M): CB 29.467 29.467 33.394 -3.927 RESID 52 (M): H 7.998 7.998 9.016 -1.018 RESID 53 (F): N 123.918 123.918 125.006 -1.088 RESID 53 (F): C 173.685 173.685 174.301 -0.616 RESID 53 (F): CA 57.614 57.614 56.522 1.092 RESID 53 (F): CB 40.111 40.111 43.328 -3.217 RESID 53 (F): H 7.762 7.762 9.591 -1.829 RESID 54 (A): N 125.892 125.892 123.840 2.052 RESID 54 (A): C 174.976 174.976 177.976 -3.000 RESID 54 (A): CA 51.443 51.443 53.922 -2.479 RESID 54 (A): CB 23.534 23.534 18.908 4.626 RESID 54 (A): H 8.396 8.396 8.509 -0.113 RESID 55 (D): N 118.951 118.951 117.234 1.717 RESID 55 (D): C 174.777 174.777 175.565 -0.788 RESID 55 (D): CA 59.139 59.139 57.264 1.875 RESID 55 (D): CB 40.948 40.948 40.198 0.750 RESID 55 (D): H 8.632 8.632 8.841 -0.209 RESID 56 (K): N 106.363 106.363 114.007 -7.644 RESID 56 (K): C 174.930 174.930 174.473 0.457 RESID 56 (K): CA 55.870 55.870 55.812 0.058 RESID 56 (K): CB 35.437 35.437 30.755 4.683 RESID 56 (K): H 7.300 7.300 8.259 -0.959 RESID 57 (W): N 115.784 115.784 123.520 -7.736 RESID 57 (W): C 173.960 173.960 175.399 -1.439 RESID 57 (W): CA 55.957 55.957 57.383 -1.426 RESID 57 (W): CB 35.176 35.176 32.760 2.416 RESID 57 (W): H 6.612 6.612 8.081 -1.469 RESID 58 (G): N 107.657 107.657 111.595 -3.938 RESID 58 (G): C 172.720 172.720 172.205 0.515 RESID 58 (G): CA 45.784 45.784 45.062 0.722 RESID 58 (G): H 9.271 9.271 9.228 0.043 RESID 59 (V): N 118.434 118.434 126.784 -8.350 RESID 59 (V): C 172.973 172.973 175.084 -2.111 RESID 59 (V): CA 60.638 60.638 61.956 -1.317 RESID 59 (V): CB 36.036 36.036 32.831 3.205 RESID 59 (V): H 9.080 9.080 8.315 0.765 RESID 60 (E): N 127.915 127.915 128.219 -0.304 RESID 60 (E): C 174.464 174.464 175.279 -0.815 RESID 60 (E): CA 53.751 53.751 54.205 -0.454 RESID 60 (E): CB 36.042 36.042 33.276 2.766 RESID 60 (E): H 9.431 9.431 9.236 0.195 RESID 61 (L): N 127.764 127.764 124.821 2.943 RESID 61 (L): C 174.746 174.746 175.435 -0.689 RESID 61 (L): CA 53.991 53.991 54.192 -0.201 RESID 61 (L): CB 46.880 46.880 45.065 1.815 RESID 61 (L): H 8.730 8.730 8.258 0.472 RESID 62 (V): N 126.465 126.465 123.417 3.048 RESID 62 (V): C 174.453 174.453 174.971 -0.518 RESID 62 (V): CA 62.285 62.285 61.163 1.122 RESID 62 (V): CB 35.086 35.086 32.500 2.586 RESID 62 (V): H 9.068 9.068 8.838 0.230 RESID 63 (A): N 130.444 130.444 127.842 2.602 RESID 63 (A): C 174.030 174.030 174.944 -0.914 RESID 63 (A): CA 51.250 51.250 52.222 -0.972 RESID 63 (A): CB 23.503 23.503 22.100 1.403 RESID 63 (A): H 9.124 9.124 8.876 0.248 RESID 64 (A): N 121.285 121.285 124.308 -3.023 RESID 64 (A): C 176.843 176.843 176.635 0.208 RESID 64 (A): CA 52.170 52.170 50.782 1.388 RESID 64 (A): CB 23.172 23.172 21.865 1.307 RESID 64 (A): H 7.995 7.995 8.296 -0.301 RESID 65 (T): N 109.734 109.734 116.770 -7.036 RESID 65 (T): C 176.739 176.739 174.286 2.453 RESID 65 (T): CA 61.660 61.660 59.006 2.654 RESID 65 (T): CB 68.341 68.341 69.738 -1.397 RESID 65 (T): H 8.108 8.108 8.512 -0.404 RESID 67 (F): N 123.676 123.676 118.312 5.364 RESID 67 (F): CA 56.849 56.849 57.808 -0.959 RESID 67 (F): H 8.382 8.382 7.587 0.795 RESID 74 (K): C 177.704 177.704 176.531 1.173 RESID 74 (K): CA 56.028 56.028 56.165 -0.137 RESID 74 (K): CB 34.062 34.062 33.132 0.930 RESID 75 (G): N 108.841 108.841 109.285 -0.444 RESID 75 (G): C 174.405 174.405 172.522 1.883 RESID 75 (G): CA 46.712 46.712 44.531 2.181 RESID 75 (G): H 8.069 8.069 8.039 0.030 RESID 76 (L): N 120.093 120.093 122.116 -2.023 RESID 76 (L): C 176.997 176.997 177.017 -0.020 RESID 76 (L): CA 56.180 56.180 54.294 1.886 RESID 76 (L): CB 45.997 45.997 44.623 1.373 RESID 76 (L): H 7.623 7.623 8.851 -1.228 RESID 79 (G): C 175.675 175.675 173.773 1.902 RESID 79 (G): CA 47.099 47.099 44.767 2.332 RESID 80 (L): N 130.062 130.062 120.654 9.408 RESID 80 (L): C 176.062 176.062 175.987 0.075 RESID 80 (L): CA 55.404 55.404 54.002 1.402 RESID 80 (L): CB 43.006 43.006 44.574 -1.568 RESID 80 (L): H 9.441 9.441 7.681 1.760 RESID 81 (D): N 124.816 124.816 121.137 3.679 RESID 81 (D): C 178.992 178.992 175.753 3.239 RESID 81 (D): CA 55.769 55.769 54.060 1.709 RESID 81 (D): CB 41.947 41.947 41.382 0.565 RESID 81 (D): H 7.854 7.854 8.410 -0.556 RESID 91 (P): C 175.297 175.297 176.086 -0.789 RESID 91 (P): CA 61.833 61.833 63.115 -1.282 RESID 91 (P): CB 33.531 33.531 32.093 1.438 RESID 92 (A): N 123.521 123.521 128.017 -4.496 RESID 92 (A): C 175.643 175.643 176.815 -1.172 RESID 92 (A): CA 52.675 52.675 51.235 1.440 RESID 92 (A): CB 22.725 22.725 20.505 2.220 RESID 92 (A): H 8.829 8.829 8.110 0.719 RESID 93 (T): N 117.599 117.599 121.798 -4.199 RESID 93 (T): C 171.440 171.440 173.912 -2.472 RESID 93 (T): CA 62.066 62.066 61.666 0.400 RESID 93 (T): CB 72.352 72.352 69.476 2.876 RESID 93 (T): H 8.237 8.237 8.082 0.155 RESID 94 (L): N 129.530 129.530 129.698 -0.168 RESID 94 (L): C 174.995 174.995 175.364 -0.369 RESID 94 (L): CA 54.194 54.194 54.438 -0.244 RESID 94 (L): CB 47.165 47.165 42.257 4.908 RESID 94 (L): H 8.732 8.732 8.410 0.322 RESID 95 (L): N 124.181 124.181 122.592 1.589 RESID 95 (L): C 175.270 175.270 175.173 0.097 RESID 95 (L): CA 55.533 55.533 53.579 1.954 RESID 95 (L): CB 46.672 46.672 45.234 1.438 RESID 95 (L): H 9.485 9.485 8.837 0.648 RESID 96 (L): N 123.444 123.444 121.523 1.921 RESID 96 (L): C 174.997 174.997 175.413 -0.416 RESID 96 (L): CA 55.313 55.313 53.789 1.524 RESID 96 (L): CB 45.148 45.148 44.440 0.709 RESID 96 (L): H 8.836 8.836 9.124 -0.288 RESID 97 (Q): N 121.545 121.545 121.966 -0.421 RESID 97 (Q): C 174.324 174.324 174.053 0.271 RESID 97 (Q): CA 55.388 55.388 54.001 1.387 RESID 97 (Q): CB 37.524 37.524 33.303 4.221 RESID 97 (Q): H 9.566 9.566 8.955 0.611 RESID 98 (Y): N 122.246 122.246 114.732 7.514 RESID 98 (Y): C 173.409 173.409 175.077 -1.668 RESID 98 (Y): CA 55.655 55.655 56.154 -0.499 RESID 98 (Y): CB 43.208 43.208 42.677 0.531 RESID 98 (Y): H 9.053 9.053 9.185 -0.132 RESID 99 (Y): N 126.872 126.872 119.038 7.834 RESID 99 (Y): C 175.310 175.310 173.919 1.391 RESID 99 (Y): CA 54.756 54.756 54.325 0.431 RESID 99 (Y): CB 39.635 39.635 39.011 0.624 RESID 99 (Y): H 8.344 8.344 7.919 0.425 RESID 100 (P): C 178.304 178.304 177.319 0.985 RESID 100 (P): CA 65.410 65.410 64.127 1.283 RESID 100 (P): CB 33.107 33.107 32.343 0.764 RESID 101 (M): N 114.703 114.703 117.432 -2.729 RESID 101 (M): C 178.218 178.218 176.766 1.452 RESID 101 (M): CA 54.147 54.147 55.654 -1.507 RESID 101 (M): CB 30.956 30.956 32.471 -1.515 RESID 101 (M): H 9.432 9.432 8.167 1.265 RESID 102 (G): N 117.671 117.671 105.448 12.223 RESID 102 (G): C 175.611 175.611 174.136 1.475 RESID 102 (G): CA 47.452 47.452 45.224 2.228 RESID 102 (G): H 8.671 8.671 7.939 0.732 RESID 103 (G): N 111.298 111.298 110.438 0.860 RESID 103 (G): C 174.054 174.054 173.379 0.675 RESID 103 (G): CA 46.820 46.820 44.991 1.829 RESID 103 (G): H 9.436 9.436 8.715 0.721 RESID 104 (T): N 109.330 109.330 110.953 -1.623 RESID 104 (T): C 174.248 174.248 173.440 0.808 RESID 104 (T): CA 61.454 61.454 60.839 0.615 RESID 104 (T): CB 72.711 72.711 70.273 2.438 RESID 104 (T): H 7.321 7.321 7.428 -0.107 RESID 105 (N): C 175.032 175.032 174.782 0.250 RESID 105 (N): CA 53.413 53.413 53.333 0.080 RESID 105 (N): CB 38.843 38.843 38.683 0.160 RESID 106 (S): N 113.116 113.116 115.080 -1.964 RESID 106 (S): C 175.961 175.961 174.256 1.705 RESID 106 (S): CA 59.289 59.289 58.177 1.112 RESID 106 (S): CB 65.208 65.208 64.601 0.607 RESID 106 (S): H 7.487 7.487 7.874 -0.387 RESID 107 (A): N 132.317 132.317 124.206 8.111 RESID 107 (A): C 176.554 176.554 176.404 0.150 RESID 107 (A): CA 54.999 54.999 53.086 1.913 RESID 107 (A): CB 19.530 19.530 19.353 0.177 RESID 107 (A): H 8.891 8.891 8.654 0.237 RESID 108 (F): N 116.265 116.265 117.954 -1.689 RESID 108 (F): C 174.254 174.254 175.122 -0.868 RESID 108 (F): CA 56.664 56.664 56.920 -0.256 RESID 108 (F): CB 41.235 41.235 39.064 2.171 RESID 108 (F): H 7.592 7.592 8.078 -0.486 RESID 109 (Q): N 128.401 128.401 124.119 4.282 RESID 109 (Q): C 172.298 172.298 174.341 -2.043 RESID 109 (Q): CA 52.937 52.937 52.737 0.200 RESID 109 (Q): CB 29.980 29.980 30.267 -0.287 RESID 109 (Q): H 9.095 9.095 8.308 0.787 RESID 110 (P): C 175.005 175.005 175.971 -0.966 RESID 110 (P): CA 62.224 62.224 62.766 -0.542 RESID 110 (P): CB 34.129 34.129 32.732 1.397 RESID 111 (Y): N 115.731 115.731 114.896 0.835 RESID 111 (Y): C 173.783 173.783 173.544 0.239 RESID 111 (Y): CA 57.072 57.072 56.847 0.225 RESID 111 (Y): CB 39.435 39.435 40.522 -1.087 RESID 111 (Y): H 8.510 8.510 8.096 0.414 RESID 112 (G): N 103.737 103.737 106.989 -3.252 RESID 112 (G): C 172.014 172.014 172.480 -0.466 RESID 112 (G): CA 44.644 44.644 44.304 0.340 RESID 112 (G): H 8.149 8.149 8.848 -0.699 RESID 113 (G): N 108.372 108.372 107.763 0.609 RESID 113 (G): C 171.486 171.486 171.828 -0.342 RESID 113 (G): CA 46.840 46.840 46.004 0.836 RESID 113 (G): H 9.028 9.028 8.868 0.160 RESID 114 (L): N 120.469 120.469 118.089 2.380 RESID 114 (L): C 175.878 175.878 175.522 0.356 RESID 114 (L): CA 54.611 54.611 53.752 0.860 RESID 114 (L): CB 48.977 48.977 46.476 2.501 RESID 114 (L): H 8.741 8.741 7.927 0.814 RESID 115 (G): N 111.145 111.145 106.211 4.934 RESID 115 (G): C 171.336 171.336 172.318 -0.982 RESID 115 (G): CA 47.855 47.855 45.036 2.819 RESID 115 (G): H 8.952 8.952 8.744 0.208 RESID 116 (V): N 118.641 118.641 113.345 5.296 RESID 116 (V): C 172.617 172.617 173.339 -0.722 RESID 116 (V): CA 60.716 60.716 59.864 0.852 RESID 116 (V): CB 37.372 37.372 35.605 1.767 RESID 116 (V): H 8.844 8.844 8.842 0.002 RESID 117 (N): N 123.839 123.839 120.096 3.743 RESID 117 (N): C 171.105 171.105 173.422 -2.317 RESID 117 (N): CA 52.942 52.942 52.419 0.523 RESID 117 (N): CB 44.578 44.578 41.215 3.363 RESID 117 (N): H 9.647 9.647 7.939 1.708 RESID 118 (Y): N 125.160 125.160 128.138 -2.978 RESID 118 (Y): C 174.349 174.349 174.104 0.245 RESID 118 (Y): CA 56.557 56.557 55.779 0.778 RESID 118 (Y): CB 42.564 42.564 42.842 -0.278 RESID 118 (Y): H 8.989 8.989 8.097 0.892 RESID 119 (T): N 124.319 124.319 118.097 6.222 RESID 119 (T): C 171.231 171.231 174.292 -3.061 RESID 119 (T): CA 62.951 62.951 60.348 2.603 RESID 119 (T): CB 72.427 72.427 69.933 2.494 RESID 119 (T): H 8.806 8.806 8.186 0.620 RESID 120 (T): N 119.978 119.978 118.417 1.561 RESID 120 (T): C 171.174 171.174 173.625 -2.451 RESID 120 (T): CA 59.197 59.197 61.228 -2.031 RESID 120 (T): CB 72.088 72.088 68.553 3.535 RESID 120 (T): H 7.559 7.559 8.266 -0.707 RESID 121 (F): C 175.289 175.289 175.254 0.035 RESID 121 (F): CB 44.369 44.369 41.916 2.453 RESID 122 (F): N 117.578 117.578 122.954 -5.376 RESID 122 (F): C 172.555 172.555 175.705 -3.150 RESID 122 (F): CA 56.884 56.884 57.869 -0.985 RESID 122 (F): CB 40.231 40.231 39.839 0.392 RESID 122 (F): H 8.541 8.541 8.829 -0.288 RESID 123 (D): N 116.448 116.448 121.079 -4.631 RESID 123 (D): C 175.240 175.240 176.284 -1.044 RESID 123 (D): CA 55.834 55.834 54.064 1.770 RESID 123 (D): CB 39.844 39.844 43.042 -3.198 RESID 123 (D): H 8.940 8.940 8.489 0.451 RESID 124 (E): C 177.545 177.545 175.540 2.005 RESID 124 (E): CA 59.890 59.890 56.797 3.092 RESID 124 (E): CB 29.458 29.458 32.493 -3.035 RESID 125 (D): N 126.424 126.424 123.730 2.694 RESID 125 (D): C 176.191 176.191 177.460 -1.269 RESID 125 (D): CA 54.011 54.011 54.688 -0.677 RESID 125 (D): CB 43.549 43.549 41.329 2.220 RESID 125 (D): H 9.100 9.100 8.652 0.448 RESID 126 (L): N 127.990 127.990 119.856 8.134 RESID 126 (L): C 175.808 175.808 177.061 -1.253 RESID 126 (L): CA 56.268 56.268 55.691 0.577 RESID 126 (L): CB 44.856 44.856 41.209 3.647 RESID 126 (L): H 8.570 8.570 7.941 0.629 RESID 127 (A): N 124.126 124.126 120.688 3.438 RESID 127 (A): C 179.833 179.833 177.777 2.056 RESID 127 (A): CA 52.721 52.721 52.291 0.430 RESID 127 (A): CB 20.059 20.059 19.571 0.488 RESID 127 (A): H 7.885 7.885 7.707 0.178 RESID 129 (N): C 176.927 176.927 177.156 -0.229 RESID 129 (N): CB 37.473 37.473 38.701 -1.228 RESID 130 (R): N 117.748 117.748 120.662 -2.914 RESID 130 (R): C 179.430 179.430 178.800 0.630 RESID 130 (R): CA 56.843 56.843 59.463 -2.620 RESID 130 (R): CB 30.326 30.326 30.289 0.037 RESID 130 (R): H 7.435 7.435 8.489 -1.054 RESID 131 (K): N 122.261 122.261 118.442 3.819 RESID 131 (K): C 180.937 180.937 178.552 2.385 RESID 131 (K): CA 60.461 60.461 59.302 1.159 RESID 131 (K): CB 32.911 32.911 31.827 1.084 RESID 131 (K): H 7.945 7.945 8.669 -0.724 RESID 132 (A): N 122.083 122.083 121.662 0.421 RESID 132 (A): C 178.748 178.748 179.469 -0.721 RESID 132 (A): CA 55.369 55.369 54.367 1.002 RESID 132 (A): CB 19.129 19.129 17.951 1.179 RESID 132 (A): H 7.770 7.770 7.961 -0.191 RESID 133 (Q): N 116.102 116.102 117.172 -1.070 RESID 133 (Q): C 175.525 175.525 177.332 -1.807 RESID 133 (Q): CA 57.098 57.098 57.030 0.068 RESID 133 (Q): CB 30.355 30.355 29.264 1.091 RESID 133 (Q): H 7.302 7.302 7.835 -0.533 RESID 134 (G): N 104.444 104.444 109.168 -4.724 RESID 134 (G): C 174.460 174.460 174.093 0.367 RESID 134 (G): CA 45.882 45.882 45.256 0.626 RESID 134 (G): H 7.596 7.596 7.925 -0.329 RESID 135 (F): N 119.775 119.775 117.667 2.108 RESID 135 (F): C 174.922 174.922 175.419 -0.497 RESID 135 (F): CA 58.894 58.894 54.962 3.932 RESID 135 (F): CB 40.291 40.291 39.842 0.449 RESID 135 (F): H 7.737 7.737 7.463 0.274 RESID 136 (S): N 115.673 115.673 115.604 0.069 RESID 136 (S): C 174.415 174.415 174.444 -0.029 RESID 136 (S): CA 59.679 59.679 60.463 -0.784 RESID 136 (S): CB 66.246 66.246 63.415 2.831 RESID 136 (S): H 8.862 8.862 8.816 0.046 RESID 137 (S): N 114.341 114.341 113.152 1.189 RESID 137 (S): C 172.164 172.164 173.787 -1.623 RESID 137 (S): CA 58.955 58.955 58.222 0.733 RESID 137 (S): CB 65.592 65.592 64.263 1.329 RESID 137 (S): H 7.912 7.912 8.043 -0.131 RESID 138 (M): N 120.555 120.555 122.695 -2.140 RESID 138 (M): C 173.189 173.189 175.357 -2.168 RESID 138 (M): CA 55.879 55.879 56.596 -0.717 RESID 138 (M): CB 36.962 36.962 32.918 4.044 RESID 138 (M): H 8.461 8.461 8.774 -0.313 RESID 141 (Q): C 176.182 176.182 174.476 1.706 RESID 141 (Q): CB 31.435 31.435 28.253 3.182 RESID 142 (D): N 124.414 124.414 121.601 2.813 RESID 142 (D): C 175.702 175.702 175.944 -0.242 RESID 142 (D): CA 56.307 56.307 54.522 1.785 RESID 142 (D): CB 41.738 41.738 42.115 -0.377 RESID 142 (D): H 8.728 8.728 8.588 0.140 RESID 143 (S): N 114.920 114.920 118.699 -3.779 RESID 143 (S): C 172.289 172.289 173.046 -0.757 RESID 143 (S): CA 57.652 57.652 58.997 -1.345 RESID 143 (S): CB 66.215 66.215 63.141 3.074 RESID 143 (S): H 8.703 8.703 8.301 0.402 RESID 144 (W): N 126.444 126.444 128.924 -2.480 RESID 144 (W): C 177.307 177.307 174.588 2.719 RESID 144 (W): CA 56.875 56.875 57.274 -0.399 RESID 144 (W): CB 33.364 33.364 32.558 0.806 RESID 144 (W): H 8.101 8.101 7.824 0.277 RESID 145 (G): N 108.757 108.757 112.666 -3.909 RESID 145 (G): C 171.985 171.985 171.779 0.206 RESID 145 (G): CA 46.548 46.548 43.600 2.948 RESID 145 (G): H 8.889 8.889 7.592 1.297 RESID 146 (L): N 121.579 121.579 115.760 5.819 RESID 146 (L): C 174.909 174.909 175.203 -0.294 RESID 146 (L): CA 56.175 56.175 52.816 3.358 RESID 146 (L): CB 45.163 45.163 45.221 -0.058 RESID 146 (L): H 9.035 9.035 8.112 0.923 RESID 147 (A): N 121.342 121.342 123.044 -1.702 RESID 147 (A): C 175.588 175.588 176.696 -1.108 RESID 147 (A): CA 50.934 50.934 49.854 1.080 RESID 147 (A): CB 25.105 25.105 22.785 2.320 RESID 147 (A): H 8.123 8.123 8.406 -0.283 RESID 148 (G): N 106.598 106.598 107.037 -0.439 RESID 148 (G): C 171.829 171.829 172.378 -0.549 RESID 148 (G): CA 44.748 44.748 43.802 0.946 RESID 148 (G): H 9.216 9.216 8.378 0.838 RESID 149 (E): N 122.775 122.775 121.426 1.349 RESID 149 (E): C 174.078 174.078 174.408 -0.330 RESID 149 (E): CA 55.802 55.802 56.194 -0.392 RESID 149 (E): CB 38.415 38.415 33.738 4.677 RESID 149 (E): H 8.493 8.493 8.628 -0.135 RESID 150 (L): N 126.310 126.310 126.273 0.037 RESID 150 (L): C 174.309 174.309 174.853 -0.544 RESID 150 (L): CA 54.942 54.942 54.338 0.604 RESID 150 (L): CB 48.491 48.491 45.823 2.668 RESID 150 (L): H 8.580 8.580 8.101 0.479 RESID 151 (G): N 109.909 109.909 111.089 -1.180 RESID 151 (G): C 170.538 170.538 171.667 -1.129 RESID 151 (G): CA 46.620 46.620 46.046 0.574 RESID 151 (G): H 8.115 8.115 8.233 -0.118 RESID 152 (F): N 111.012 111.012 114.541 -3.529 RESID 152 (F): C 171.455 171.455 173.266 -1.811 RESID 152 (F): CA 58.712 58.712 55.970 2.742 RESID 152 (F): CB 42.495 42.495 41.723 0.772 RESID 152 (F): H 8.365 8.365 8.495 -0.130 RESID 153 (D): N 119.057 119.057 119.860 -0.803 RESID 153 (D): C 176.522 176.522 174.881 1.641 RESID 153 (D): CA 53.466 53.466 53.890 -0.424 RESID 153 (D): CB 45.097 45.097 44.559 0.538 RESID 153 (D): H 8.014 8.014 8.495 -0.481 RESID 154 (Y): N 123.640 123.640 123.416 0.224 RESID 154 (Y): C 175.593 175.593 174.855 0.738 RESID 154 (Y): CA 57.888 57.888 57.322 0.566 RESID 154 (Y): CB 42.822 42.822 39.260 3.562 RESID 154 (Y): H 9.744 9.744 8.970 0.774 RESID 155 (M): N 126.409 126.409 121.202 5.207 RESID 155 (M): C 174.938 174.938 174.994 -0.056 RESID 155 (M): CA 55.410 55.410 55.559 -0.149 RESID 155 (M): CB 29.170 29.170 33.469 -4.299 RESID 155 (M): H 8.659 8.659 7.956 0.703 RESID 156 (L): N 125.396 125.396 124.765 0.631 RESID 156 (L): C 177.567 177.567 177.806 -0.239 RESID 156 (L): CA 56.573 56.573 55.084 1.489 RESID 156 (L): CB 43.912 43.912 43.374 0.538 RESID 156 (L): H 9.232 9.232 8.426 0.806 RESID 157 (N): N 114.903 114.903 116.382 -1.479 RESID 157 (N): C 173.568 173.568 175.999 -2.431 RESID 157 (N): CA 53.192 53.192 54.663 -1.471 RESID 157 (N): CB 37.911 37.911 37.377 0.534 RESID 157 (N): H 8.099 8.099 8.085 0.014 RESID 158 (E): N 114.724 114.724 118.259 -3.535 RESID 158 (E): C 176.032 176.032 177.574 -1.542 RESID 158 (E): CA 60.678 60.678 58.028 2.650 RESID 158 (E): CB 30.515 30.515 30.233 0.282 RESID 158 (E): H 8.625 8.625 8.696 -0.071 RESID 159 (H): N 111.022 111.022 115.720 -4.698 RESID 159 (H): C 173.158 173.158 174.324 -1.166 RESID 159 (H): CA 57.436 57.436 56.322 1.114 RESID 159 (H): CB 33.392 33.392 31.767 1.625 RESID 159 (H): H 8.201 8.201 8.187 0.014 RESID 160 (A): N 122.967 122.967 119.998 2.969 RESID 160 (A): C 176.212 176.212 174.695 1.517 RESID 160 (A): CA 52.322 52.322 51.835 0.487 RESID 160 (A): CB 22.426 22.426 20.618 1.808 RESID 160 (A): H 8.389 8.389 7.626 0.763 RESID 161 (L): N 116.648 116.648 114.677 1.971 RESID 161 (L): C 174.922 174.922 175.002 -0.080 RESID 161 (L): CA 54.885 54.885 53.654 1.231 RESID 161 (L): CB 46.495 46.495 44.395 2.099 RESID 161 (L): H 8.616 8.616 8.611 0.005 RESID 162 (F): N 121.938 121.938 117.925 4.013 RESID 162 (F): C 171.989 171.989 174.784 -2.795 RESID 162 (F): CA 57.018 57.018 56.903 0.115 RESID 162 (F): CB 44.089 44.089 43.276 0.813 RESID 162 (F): H 9.221 9.221 8.451 0.770 RESID 163 (N): N 127.932 127.932 122.084 5.848 RESID 163 (N): C 171.357 171.357 173.926 -2.569 RESID 163 (N): CA 52.949 52.949 53.133 -0.184 RESID 163 (N): CB 47.040 47.040 41.205 5.835 RESID 163 (N): H 7.735 7.735 8.491 -0.756 RESID 164 (M): N 120.121 120.121 122.958 -2.837 RESID 164 (M): C 172.837 172.837 173.746 -0.909 RESID 164 (M): CA 55.914 55.914 54.579 1.335 RESID 164 (M): CB 38.643 38.643 35.611 3.032 RESID 164 (M): H 7.092 7.092 9.217 -2.125 RESID 165 (A): N 120.745 120.745 125.007 -4.262 RESID 165 (A): C 174.047 174.047 174.051 -0.004 RESID 165 (A): CA 52.414 52.414 50.727 1.687 RESID 165 (A): CB 23.143 23.143 22.681 0.462 RESID 165 (A): H 8.370 8.370 8.630 -0.260 RESID 166 (V): N 118.385 118.385 117.516 0.869 RESID 166 (V): C 172.556 172.556 173.882 -1.326 RESID 166 (V): CA 60.628 60.628 60.392 0.236 RESID 166 (V): CB 36.127 36.127 34.581 1.546 RESID 166 (V): H 8.723 8.723 8.437 0.286 RESID 167 (W): N 123.258 123.258 129.752 -6.494 RESID 167 (W): C 174.016 174.016 174.572 -0.556 RESID 167 (W): CA 57.604 57.604 54.654 2.950 RESID 167 (W): CB 33.659 33.659 30.068 3.591 RESID 167 (W): H 9.312 9.312 8.364 0.948 RESID 168 (Y): N 121.455 121.455 126.707 -5.252 RESID 168 (Y): C 175.110 175.110 176.982 -1.872 RESID 168 (Y): CA 57.186 57.186 57.765 -0.579 RESID 168 (Y): CB 42.440 42.440 39.449 2.991 RESID 168 (Y): H 8.398 8.398 8.794 -0.396 RESID 169 (M): N 124.800 124.800 121.226 3.574 RESID 169 (M): C 172.688 172.688 175.597 -2.909 RESID 169 (M): CA 55.640 55.640 55.902 -0.262 RESID 169 (M): CB 34.143 34.143 33.049 1.094 RESID 169 (M): H 8.131 8.131 8.353 -0.222 RESID 170 (D): N 122.780 122.780 120.031 2.749 RESID 170 (D): C 174.864 174.864 176.134 -1.270 RESID 170 (D): CA 54.883 54.883 53.146 1.737 RESID 170 (D): CB 41.678 41.678 42.723 -1.045 RESID 170 (D): H 8.191 8.191 8.269 -0.078 RESID 171 (I): N 127.252 127.252 120.837 6.415 RESID 171 (I): C 174.476 174.476 175.422 -0.946 RESID 171 (I): CA 60.943 60.943 61.527 -0.584 RESID 171 (I): CB 40.521 40.521 38.648 1.873 RESID 171 (I): H 7.805 7.805 8.196 -0.391 RESID 172 (D): N 129.369 129.369 126.215 3.154 RESID 172 (D): C 174.520 174.520 176.368 -1.848 RESID 172 (D): CA 53.801 53.801 52.742 1.058 RESID 172 (D): CB 43.089 43.089 43.113 -0.024 RESID 172 (D): H 8.541 8.541 8.528 0.013 RESID 173 (T): N 118.920 118.920 112.133 6.787 RESID 173 (T): C 172.170 172.170 175.059 -2.889 RESID 173 (T): CA 60.936 60.936 62.767 -1.831 RESID 173 (T): CB 70.002 70.002 69.461 0.541 RESID 173 (T): H 8.814 8.814 8.301 0.513 RESID 176 (S): C 174.672 174.672 173.148 1.524 RESID 176 (S): CA 58.834 58.834 58.752 0.082 RESID 176 (S): CB 64.984 64.984 63.516 1.468 RESID 177 (I): N 121.645 121.645 117.623 4.022 RESID 177 (I): C 174.945 174.945 174.776 0.169 RESID 177 (I): CA 62.346 62.346 60.701 1.645 RESID 177 (I): CB 40.139 40.139 39.213 0.926 RESID 177 (I): H 7.993 7.993 8.066 -0.073 RESID 178 (N): N 127.223 127.223 122.853 4.370 RESID 178 (N): C 179.120 179.120 175.192 3.928 RESID 178 (N): CA 55.663 55.663 53.218 2.445 RESID 178 (N): CB 41.919 41.919 38.901 3.018 RESID 178 (N): H 7.882 7.882 8.545 -0.663 RESID 182 (A): N 124.095 124.095 121.956 2.139 RESID 182 (A): C 177.680 177.680 176.625 1.055 RESID 182 (A): CA 54.216 54.216 51.559 2.657 RESID 182 (A): CB 19.769 19.769 19.844 -0.075 RESID 182 (A): H 8.100 8.100 7.632 0.468 RESID 183 (L): N 118.394 118.394 116.533 1.861 RESID 183 (L): C 177.352 177.352 176.317 1.035 RESID 183 (L): CA 55.827 55.827 55.809 0.017 RESID 183 (L): CB 43.184 43.184 42.376 0.808 RESID 183 (L): H 7.854 7.854 8.536 -0.682 RESID 184 (G): N 107.897 107.897 108.726 -0.829 RESID 184 (G): C 174.288 174.288 173.221 1.067 RESID 184 (G): CA 46.676 46.676 44.700 1.976 RESID 184 (G): H 7.883 7.883 7.648 0.235 RESID 185 (V): N 118.254 118.254 121.045 -2.791 RESID 185 (V): C 175.475 175.475 175.376 0.099 RESID 185 (V): CA 63.048 63.048 63.734 -0.686 RESID 185 (V): CB 33.471 33.471 31.297 2.174 RESID 185 (V): H 7.676 7.676 8.317 -0.641 RESID 186 (N): N 121.756 121.756 125.625 -3.869 RESID 186 (N): C 174.724 174.724 175.542 -0.818 RESID 186 (N): CA 54.593 54.593 53.055 1.538 RESID 186 (N): CB 39.898 39.898 40.204 -0.306 RESID 186 (N): H 8.331 8.331 8.574 -0.243 RESID 187 (K): N 120.959 120.959 119.469 1.490 RESID 187 (K): C 174.652 174.652 174.824 -0.172 RESID 187 (K): CA 57.198 57.198 57.415 -0.217 RESID 187 (K): CB 34.043 34.043 31.536 2.507 RESID 187 (K): H 8.031 8.031 8.511 -0.480 RESID 189 (K): C 176.088 176.088 176.604 -0.516 RESID 189 (K): CA 57.442 57.442 56.131 1.311 RESID 190 (V): N 121.122 121.122 122.987 -1.865 RESID 190 (V): C 175.545 175.545 175.044 0.501 RESID 190 (V): CA 63.121 63.121 61.606 1.515 RESID 190 (V): CB 33.948 33.948 32.006 1.942 RESID 190 (V): H 8.067 8.067 7.723 0.344 RESID 191 (D): N 124.022 124.022 127.740 -3.718 RESID 191 (D): C 175.710 175.710 176.181 -0.471 RESID 191 (D): CA 55.269 55.269 53.046 2.223 RESID 191 (D): CB 41.978 41.978 43.591 -1.613 RESID 191 (D): H 8.282 8.282 8.551 -0.269 RESID 192 (V): N 118.928 118.928 119.374 -0.446 RESID 192 (V): C 175.433 175.433 175.349 0.084 RESID 192 (V): CA 62.820 62.820 61.149 1.671 RESID 192 (V): CB 34.105 34.105 31.461 2.644 RESID 192 (V): H 7.877 7.877 8.344 -0.467 RESID 193 (D): N 124.364 124.364 127.079 -2.715 RESID 193 (D): C 176.118 176.118 175.064 1.054 RESID 193 (D): CA 55.211 55.211 54.504 0.707 RESID 193 (D): CB 42.033 42.033 42.549 -0.516 RESID 193 (D): H 8.335 8.335 8.543 -0.208 RESID 198 (V): N 126.400 126.400 117.158 9.242 RESID 198 (V): C 174.600 174.600 174.199 0.401 RESID 198 (V): CA 60.440 60.440 62.882 -2.442 RESID 198 (V): CB 35.100 35.100 31.238 3.862 RESID 198 (V): H 8.474 8.474 7.869 0.605 RESID 199 (Y): N 123.900 123.900 128.827 -4.927 RESID 199 (Y): C 173.600 173.600 173.985 -0.385 RESID 199 (Y): CA 55.510 55.510 57.337 -1.827 RESID 199 (Y): CB 40.630 40.630 42.301 -1.671 RESID 199 (Y): H 8.748 8.748 8.025 0.723 RESID 200 (M): N 123.700 123.700 125.045 -1.345 RESID 200 (M): CA 49.420 49.420 53.622 -4.202 RESID 200 (M): H 9.057 9.057 8.754 0.303 RESID 201 (I): C 174.016 174.016 174.322 -0.306 RESID 201 (I): CA 60.474 60.474 59.836 0.638 RESID 201 (I): CB 42.435 42.435 40.553 1.882 RESID 202 (G): N 113.215 113.215 113.052 0.163 RESID 202 (G): C 170.124 170.124 172.429 -2.305 RESID 202 (G): CA 47.560 47.560 43.595 3.965 RESID 202 (G): H 8.646 8.646 8.593 0.053 RESID 203 (F): N 116.782 116.782 117.894 -1.112 RESID 203 (F): C 174.063 174.063 174.479 -0.416 RESID 203 (F): CA 56.451 56.451 57.200 -0.749 RESID 203 (F): CB 45.699 45.699 43.888 1.811 RESID 203 (F): H 8.482 8.482 8.365 0.117 RESID 204 (G): N 105.936 105.936 106.649 -0.713 RESID 204 (G): C 171.097 171.097 171.539 -0.442 RESID 204 (G): CA 47.474 47.474 44.793 2.681 RESID 204 (G): H 9.003 9.003 8.054 0.949 RESID 205 (Y): N 121.196 121.196 122.853 -1.657 RESID 205 (Y): C 172.994 172.994 173.803 -0.809 RESID 205 (Y): CA 57.686 57.686 56.471 1.215 RESID 205 (Y): CB 45.190 45.190 42.717 2.473 RESID 205 (Y): H 9.413 9.413 8.953 0.460 RESID 206 (K): N 126.788 126.788 127.346 -0.558 RESID 206 (K): C 174.161 174.161 174.363 -0.202 RESID 206 (K): CA 55.430 55.430 55.188 0.242 RESID 206 (K): CB 35.425 35.425 33.643 1.782 RESID 206 (K): H 8.364 8.364 8.033 0.331 RESID 207 (F): N 126.168 126.168 124.932 1.236 RESID 207 (F): C 175.094 175.094 173.880 1.214 RESID 207 (F): CA 58.690 58.690 56.338 2.352 RESID 207 (F): CB 41.663 41.663 41.418 0.245 RESID 207 (F): H 9.308 9.308 7.774 1.534 RESID 208 (L): N 123.199 123.199 122.996 0.203 RESID 208 (L): C 176.580 176.580 175.354 1.226 RESID 208 (L): CA 55.471 55.471 53.681 1.790 RESID 208 (L): CB 44.713 44.713 45.027 -0.314 RESID 208 (L): H 8.376 8.376 7.660 0.716 RESID 209 (E): N 121.960 121.960 123.130 -1.170 RESID 209 (E): C 176.226 176.226 175.022 1.204 RESID 209 (E): CA 57.732 57.732 55.852 1.880 RESID 209 (E): CB 31.453 31.453 30.776 0.677 RESID 209 (E): H 8.500 8.500 8.565 -0.065 N HA C CA CB H RESID 3 (K): -1.275 ----- -1.490 0.551 -1.242 0.578 RESID 4 (A): -0.531 ----- -0.507 0.042 -0.707 0.308 RESID 5 (G): 2.427 ----- -0.268 0.099 ----- 0.647 RESID 6 (D): -0.269 ----- -0.394 0.773 0.404 0.134 RESID 7 (F): 1.370 ----- 0.271 1.831 2.813 0.093 RESID 8 (I): 10.445 ----- -0.130 2.628 1.408 0.336 RESID 9 (I): 2.592 ----- -1.723 -0.067 3.571 0.209 RESID 10 (R): -2.049 ----- -1.400 -0.298 -0.517 1.185 RESID 11 (G): 0.860 ----- -0.518 0.533 ----- 0.242 RESID 12 (G): 2.737 ----- -1.110 1.833 ----- 0.662 RESID 13 (F): -0.417 ----- -2.103 -1.056 1.485 -0.129 RESID 18 (P): ----- ----- 1.170 0.912 1.042 ----- RESID 19 (D): 2.644 ----- 0.174 -0.078 1.493 -0.026 RESID 20 (D): 2.653 ----- -0.585 0.365 0.373 -0.254 RESID 21 (S): 1.474 ----- 0.291 -0.395 1.405 -0.051 RESID 22 (S): 1.999 ----- 0.663 1.101 2.221 0.054 RESID 23 (S): -2.327 ----- 0.389 1.204 0.368 -0.145 RESID 24 (D): 0.530 ----- 1.056 -0.171 1.219 0.090 RESID 25 (I): -2.757 ----- -0.393 1.030 0.926 -0.345 RESID 26 (K): 5.404 ----- 1.776 0.022 1.974 -0.140 RESID 27 (L): 3.717 ----- 2.346 1.802 -1.024 0.528 RESID 28 (D): -2.827 ----- 1.422 1.438 -0.077 -0.286 RESID 29 (G): -0.458 ----- 1.020 1.492 ----- 0.048 RESID 30 (A): 2.268 ----- 1.433 2.087 -0.090 0.142 RESID 31 (K): -0.511 ----- 1.645 0.638 1.912 -0.217 RESID 32 (Q): -0.233 ----- 0.322 1.590 -0.198 -0.026 RESID 33 (R): -0.410 ----- -0.132 0.626 1.136 -0.056 RESID 36 (K): ----- ----- -0.330 1.494 1.397 ----- RESID 37 (A): -1.084 ----- 0.449 1.070 2.958 -0.564 RESID 38 (T): 4.977 ----- -0.202 0.152 2.181 0.294 RESID 39 (V): -3.435 ----- -1.269 0.522 2.349 -0.310 RESID 40 (D): 4.611 ----- 0.459 0.204 1.203 0.373 RESID 41 (S): -0.026 ----- 1.646 0.827 1.766 -0.306 RESID 42 (D): 2.528 ----- 1.054 1.006 -0.049 0.398 RESID 43 (T): ----- ----- 1.720 0.427 1.264 ----- RESID 44 (Q): 1.321 ----- 3.257 2.369 3.772 0.086 RESID 45 (L): -3.349 ----- -0.056 2.696 -1.036 -0.566 RESID 46 (G): -1.295 ----- -0.766 0.550 ----- 0.435 RESID 47 (L): -2.931 ----- -0.315 0.385 2.042 0.548 RESID 48 (T): -3.911 ----- -1.328 -0.383 0.992 0.322 RESID 49 (F): -3.335 ----- 0.439 -1.307 0.377 0.063 RESID 50 (T): -1.838 ----- -0.202 2.424 3.758 0.059 RESID 51 (Y): 0.403 ----- -0.431 -0.453 1.870 0.599 RESID 52 (M): 3.049 ----- -0.780 -3.356 -3.927 -1.018 RESID 53 (F): -1.088 ----- -0.616 1.092 -3.217 -1.829 RESID 54 (A): 2.052 ----- -3.000 -2.479 4.626 -0.113 RESID 55 (D): 1.717 ----- -0.788 1.875 0.750 -0.209 RESID 56 (K): -7.644 ----- 0.457 0.058 4.683 -0.959 RESID 57 (W): -7.736 ----- -1.439 -1.426 2.416 -1.469 RESID 58 (G): -3.938 ----- 0.515 0.722 ----- 0.043 RESID 59 (V): -8.350 ----- -2.111 -1.317 3.205 0.765 RESID 60 (E): -0.304 ----- -0.815 -0.454 2.766 0.195 RESID 61 (L): 2.943 ----- -0.689 -0.201 1.815 0.472 RESID 62 (V): 3.048 ----- -0.518 1.122 2.586 0.230 RESID 63 (A): 2.602 ----- -0.914 -0.972 1.403 0.248 RESID 64 (A): -3.023 ----- 0.208 1.388 1.307 -0.301 RESID 65 (T): -7.036 ----- 2.453 2.654 -1.397 -0.404 RESID 67 (F): 5.364 ----- ----- -0.959 ----- 0.795 RESID 74 (K): ----- ----- 1.173 -0.137 0.930 ----- RESID 75 (G): -0.444 ----- 1.883 2.181 ----- 0.030 RESID 76 (L): -2.023 ----- -0.020 1.886 1.373 -1.228 RESID 79 (G): ----- ----- 1.902 2.332 ----- ----- RESID 80 (L): 9.408 ----- 0.075 1.402 -1.568 1.760 RESID 81 (D): 3.679 ----- 3.239 1.709 0.565 -0.556 RESID 91 (P): ----- ----- -0.789 -1.282 1.438 ----- RESID 92 (A): -4.496 ----- -1.172 1.440 2.220 0.719 RESID 93 (T): -4.199 ----- -2.472 0.400 2.876 0.155 RESID 94 (L): -0.168 ----- -0.369 -0.244 4.908 0.322 RESID 95 (L): 1.589 ----- 0.097 1.954 1.438 0.648 RESID 96 (L): 1.921 ----- -0.416 1.524 0.709 -0.288 RESID 97 (Q): -0.421 ----- 0.271 1.387 4.221 0.611 RESID 98 (Y): 7.514 ----- -1.668 -0.499 0.531 -0.132 RESID 99 (Y): 7.834 ----- 1.391 0.431 0.624 0.425 RESID 100 (P): ----- ----- 0.985 1.283 0.764 ----- RESID 101 (M): -2.729 ----- 1.452 -1.507 -1.515 1.265 RESID 102 (G): 12.223 ----- 1.475 2.228 ----- 0.732 RESID 103 (G): 0.860 ----- 0.675 1.829 ----- 0.721 RESID 104 (T): -1.623 ----- 0.808 0.615 2.438 -0.107 RESID 105 (N): ----- ----- 0.250 0.080 0.160 ----- RESID 106 (S): -1.964 ----- 1.705 1.112 0.607 -0.387 RESID 107 (A): 8.111 ----- 0.150 1.913 0.177 0.237 RESID 108 (F): -1.689 ----- -0.868 -0.256 2.171 -0.486 RESID 109 (Q): 4.282 ----- -2.043 0.200 -0.287 0.787 RESID 110 (P): ----- ----- -0.966 -0.542 1.397 ----- RESID 111 (Y): 0.835 ----- 0.239 0.225 -1.087 0.414 RESID 112 (G): -3.252 ----- -0.466 0.340 ----- -0.699 RESID 113 (G): 0.609 ----- -0.342 0.836 ----- 0.160 RESID 114 (L): 2.380 ----- 0.356 0.860 2.501 0.814 RESID 115 (G): 4.934 ----- -0.982 2.819 ----- 0.208 RESID 116 (V): 5.296 ----- -0.722 0.852 1.767 0.002 RESID 117 (N): 3.743 ----- -2.317 0.523 3.363 1.708 RESID 118 (Y): -2.978 ----- 0.245 0.778 -0.278 0.892 RESID 119 (T): 6.222 ----- -3.061 2.603 2.494 0.620 RESID 120 (T): 1.561 ----- -2.451 -2.031 3.535 -0.707 RESID 121 (F): ----- ----- 0.035 ----- 2.453 ----- RESID 122 (F): -5.376 ----- -3.150 -0.985 0.392 -0.288 RESID 123 (D): -4.631 ----- -1.044 1.770 -3.198 0.451 RESID 124 (E): ----- ----- 2.005 3.092 -3.035 ----- RESID 125 (D): 2.694 ----- -1.269 -0.677 2.220 0.448 RESID 126 (L): 8.134 ----- -1.253 0.577 3.647 0.629 RESID 127 (A): 3.438 ----- 2.056 0.430 0.488 0.178 RESID 129 (N): ----- ----- -0.229 ----- -1.228 ----- RESID 130 (R): -2.914 ----- 0.630 -2.620 0.037 -1.054 RESID 131 (K): 3.819 ----- 2.385 1.159 1.084 -0.724 RESID 132 (A): 0.421 ----- -0.721 1.002 1.179 -0.191 RESID 133 (Q): -1.070 ----- -1.807 0.068 1.091 -0.533 RESID 134 (G): -4.724 ----- 0.367 0.626 ----- -0.329 RESID 135 (F): 2.108 ----- -0.497 3.932 0.449 0.274 RESID 136 (S): 0.069 ----- -0.029 -0.784 2.831 0.046 RESID 137 (S): 1.189 ----- -1.623 0.733 1.329 -0.131 RESID 138 (M): -2.140 ----- -2.168 -0.717 4.044 -0.313 RESID 141 (Q): ----- ----- 1.706 ----- 3.182 ----- RESID 142 (D): 2.813 ----- -0.242 1.785 -0.377 0.140 RESID 143 (S): -3.779 ----- -0.757 -1.345 3.074 0.402 RESID 144 (W): -2.480 ----- 2.719 -0.399 0.806 0.277 RESID 145 (G): -3.909 ----- 0.206 2.948 ----- 1.297 RESID 146 (L): 5.819 ----- -0.294 3.358 -0.058 0.923 RESID 147 (A): -1.702 ----- -1.108 1.080 2.320 -0.283 RESID 148 (G): -0.439 ----- -0.549 0.946 ----- 0.838 RESID 149 (E): 1.349 ----- -0.330 -0.392 4.677 -0.135 RESID 150 (L): 0.037 ----- -0.544 0.604 2.668 0.479 RESID 151 (G): -1.180 ----- -1.129 0.574 ----- -0.118 RESID 152 (F): -3.529 ----- -1.811 2.742 0.772 -0.130 RESID 153 (D): -0.803 ----- 1.641 -0.424 0.538 -0.481 RESID 154 (Y): 0.224 ----- 0.738 0.566 3.562 0.774 RESID 155 (M): 5.207 ----- -0.056 -0.149 -4.299 0.703 RESID 156 (L): 0.631 ----- -0.239 1.489 0.538 0.806 RESID 157 (N): -1.479 ----- -2.431 -1.471 0.534 0.014 RESID 158 (E): -3.535 ----- -1.542 2.650 0.282 -0.071 RESID 159 (H): -4.698 ----- -1.166 1.114 1.625 0.014 RESID 160 (A): 2.969 ----- 1.517 0.487 1.808 0.763 RESID 161 (L): 1.971 ----- -0.080 1.231 2.099 0.005 RESID 162 (F): 4.013 ----- -2.795 0.115 0.813 0.770 RESID 163 (N): 5.848 ----- -2.569 -0.184 5.835 -0.756 RESID 164 (M): -2.837 ----- -0.909 1.335 3.032 -2.125 RESID 165 (A): -4.262 ----- -0.004 1.687 0.462 -0.260 RESID 166 (V): 0.869 ----- -1.326 0.236 1.546 0.286 RESID 167 (W): -6.494 ----- -0.556 2.950 3.591 0.948 RESID 168 (Y): -5.252 ----- -1.872 -0.579 2.991 -0.396 RESID 169 (M): 3.574 ----- -2.909 -0.262 1.094 -0.222 RESID 170 (D): 2.749 ----- -1.270 1.737 -1.045 -0.078 RESID 171 (I): 6.415 ----- -0.946 -0.584 1.873 -0.391 RESID 172 (D): 3.154 ----- -1.848 1.058 -0.024 0.013 RESID 173 (T): 6.787 ----- -2.889 -1.831 0.541 0.513 RESID 176 (S): ----- ----- 1.524 0.082 1.468 ----- RESID 177 (I): 4.022 ----- 0.169 1.645 0.926 -0.073 RESID 178 (N): 4.370 ----- 3.928 2.445 3.018 -0.663 RESID 182 (A): 2.139 ----- 1.055 2.657 -0.075 0.468 RESID 183 (L): 1.861 ----- 1.035 0.017 0.808 -0.682 RESID 184 (G): -0.829 ----- 1.067 1.976 ----- 0.235 RESID 185 (V): -2.791 ----- 0.099 -0.686 2.174 -0.641 RESID 186 (N): -3.869 ----- -0.818 1.538 -0.306 -0.243 RESID 187 (K): 1.490 ----- -0.172 -0.217 2.507 -0.480 RESID 189 (K): ----- ----- -0.516 1.311 ----- ----- RESID 190 (V): -1.865 ----- 0.501 1.515 1.942 0.344 RESID 191 (D): -3.718 ----- -0.471 2.223 -1.613 -0.269 RESID 192 (V): -0.446 ----- 0.084 1.671 2.644 -0.467 RESID 193 (D): -2.715 ----- 1.054 0.707 -0.516 -0.208 RESID 198 (V): 9.242 ----- 0.401 -2.442 3.862 0.605 RESID 199 (Y): -4.927 ----- -0.385 -1.827 -1.671 0.723 RESID 200 (M): -1.345 ----- ----- -4.202 ----- 0.303 RESID 201 (I): ----- ----- -0.306 0.638 1.882 ----- RESID 202 (G): 0.163 ----- -2.305 3.965 ----- 0.053 RESID 203 (F): -1.112 ----- -0.416 -0.749 1.811 0.117 RESID 204 (G): -0.713 ----- -0.442 2.681 ----- 0.949 RESID 205 (Y): -1.657 ----- -0.809 1.215 2.473 0.460 RESID 206 (K): -0.558 ----- -0.202 0.242 1.782 0.331 RESID 207 (F): 1.236 ----- 1.214 2.352 0.245 1.534 RESID 208 (L): 0.203 ----- 1.226 1.790 -0.314 0.716 RESID 209 (E): -1.170 ----- 1.204 1.880 0.677 -0.065 DATA CS_STAT_INFO N RMS: 3.761 ppm Count: 154 Average Difference: -0.418 +/- 3.750 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.341 ppm Count: 169 Average Difference: 0.150 +/- 1.337 ppm DATA CS_STAT_INFO CA RMS: 1.520 ppm Count: 168 Average Difference: -0.661 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 2.126 ppm Count: 148 Average Difference: -1.240 +/- 1.732 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 154 Average Difference: -0.105 +/- 0.595 ppm