For BMRB entry 18262: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.852 0.418 RESID 4 (N): N 124.122 124.122 124.025 0.097 RESID 4 (N): CA 54.827 54.827 53.134 1.693 RESID 4 (N): H 7.979 7.979 8.827 -0.848 RESID 6 (H): HA 4.692 4.692 4.283 0.409 RESID 6 (H): CA 56.068 56.068 57.150 -1.082 RESID 6 (H): CB 31.102 31.102 29.424 1.678 RESID 7 (T): N 115.462 115.462 114.895 0.567 RESID 7 (T): HA 4.312 4.312 4.101 0.211 RESID 7 (T): CA 62.316 62.316 63.633 -1.317 RESID 7 (T): CB 69.849 69.849 68.719 1.129 RESID 7 (T): H 8.132 8.132 7.967 0.165 RESID 8 (T): N 115.752 115.752 120.829 -5.077 RESID 8 (T): HA 4.164 4.164 4.110 0.054 RESID 8 (T): CA 58.419 58.419 58.788 -0.369 RESID 8 (T): CB 69.385 69.385 69.397 -0.012 RESID 8 (T): H 7.981 7.981 7.749 0.232 RESID 9 (P): HA 3.952 3.952 4.123 -0.171 RESID 9 (P): CA 63.035 63.035 63.793 -0.758 RESID 9 (P): CB 30.659 30.659 30.392 0.267 RESID 10 (W): N 111.703 111.703 115.018 -3.315 RESID 10 (W): HA 4.896 4.896 4.684 0.212 RESID 10 (W): CA 54.469 54.469 56.227 -1.758 RESID 10 (W): CB 31.246 31.246 28.464 2.782 RESID 10 (W): H 6.710 6.710 7.165 -0.455 RESID 11 (T): N 106.459 106.459 112.693 -6.234 RESID 11 (T): HA 3.893 3.893 3.985 -0.092 RESID 11 (T): CA 64.050 64.050 64.735 -0.685 RESID 11 (T): CB 69.312 69.312 68.740 0.571 RESID 11 (T): H 7.197 7.197 7.575 -0.378 RESID 12 (N): N 116.465 116.465 118.282 -1.817 RESID 12 (N): HA 5.108 5.108 5.053 0.055 RESID 12 (N): CA 51.325 51.325 51.099 0.226 RESID 12 (N): CB 40.629 40.629 40.649 -0.020 RESID 12 (N): H 7.285 7.285 7.593 -0.308 RESID 13 (P): HA 4.199 4.199 4.373 -0.174 RESID 13 (P): CA 65.511 65.511 65.973 -0.462 RESID 13 (P): CB 32.552 32.552 32.124 0.428 RESID 14 (G): N 109.155 109.155 107.009 2.146 RESID 14 (G): CA 47.154 47.154 46.395 0.759 RESID 14 (G): H 8.364 8.364 8.400 -0.036 RESID 15 (L): N 124.654 124.654 123.435 1.219 RESID 15 (L): HA 4.337 4.337 4.197 0.140 RESID 15 (L): CA 57.547 57.547 56.822 0.725 RESID 15 (L): CB 41.670 41.670 41.599 0.071 RESID 15 (L): H 7.910 7.910 7.816 0.094 RESID 16 (A): N 121.271 121.271 122.014 -0.743 RESID 16 (A): HA 4.004 4.004 4.143 -0.139 RESID 16 (A): CA 56.430 56.430 55.520 0.910 RESID 16 (A): CB 19.453 19.453 18.202 1.251 RESID 16 (A): H 8.440 8.440 8.642 -0.202 RESID 17 (E): N 117.125 117.125 119.856 -2.731 RESID 17 (E): HA 3.961 3.961 3.968 -0.007 RESID 17 (E): CA 59.613 59.613 59.951 -0.338 RESID 17 (E): CB 30.002 30.002 29.471 0.531 RESID 17 (E): H 7.971 7.971 7.846 0.125 RESID 18 (N): N 118.526 118.526 118.085 0.441 RESID 18 (N): HA 4.543 4.543 4.486 0.057 RESID 18 (N): CA 56.296 56.296 56.943 -0.647 RESID 18 (N): CB 38.322 38.322 38.657 -0.335 RESID 18 (N): H 8.071 8.071 8.092 -0.021 RESID 19 (F): N 122.197 122.197 122.060 0.137 RESID 19 (F): HA 3.875 3.875 4.211 -0.336 RESID 19 (F): CA 62.300 62.300 61.928 0.372 RESID 19 (F): CB 39.499 39.499 39.038 0.461 RESID 19 (F): H 9.658 9.658 8.744 0.914 RESID 20 (M): N 118.488 118.488 117.723 0.765 RESID 20 (M): HA 4.432 4.432 3.679 0.753 RESID 20 (M): CA 57.732 57.732 59.564 -1.832 RESID 20 (M): CB 31.999 31.999 32.281 -0.282 RESID 20 (M): H 8.874 8.874 8.800 0.074 RESID 21 (N): N 118.434 118.434 119.376 -0.942 RESID 21 (N): HA 4.539 4.539 4.427 0.112 RESID 21 (N): CA 56.268 56.268 57.136 -0.868 RESID 21 (N): CB 37.986 37.986 38.856 -0.870 RESID 21 (N): H 8.468 8.468 8.643 -0.175 RESID 22 (S): N 116.181 116.181 115.916 0.265 RESID 22 (S): HA 4.193 4.193 4.155 0.038 RESID 22 (S): CA 62.195 62.195 61.903 0.292 RESID 22 (S): CB 62.997 62.997 63.067 -0.070 RESID 22 (S): H 7.936 7.936 7.991 -0.055 RESID 23 (F): N 125.045 125.045 124.152 0.893 RESID 23 (F): HA 4.014 4.014 4.106 -0.092 RESID 23 (F): CA 60.463 60.463 61.253 -0.790 RESID 23 (F): CB 38.969 38.969 38.809 0.160 RESID 23 (F): H 9.054 9.054 8.066 0.988 RESID 24 (M): N 117.336 117.336 116.821 0.515 RESID 24 (M): HA 4.029 4.029 3.752 0.277 RESID 24 (M): CA 56.117 56.117 57.753 -1.636 RESID 24 (M): CB 30.378 30.378 31.634 -1.256 RESID 24 (M): H 8.314 8.314 8.418 -0.104 RESID 25 (Q): N 120.286 120.286 118.714 1.572 RESID 25 (Q): HA 3.982 3.982 4.057 -0.075 RESID 25 (Q): CA 59.206 59.206 58.687 0.519 RESID 25 (Q): CB 28.304 28.304 28.276 0.028 RESID 25 (Q): H 8.044 8.044 8.381 -0.337 RESID 26 (G): N 107.817 107.817 107.333 0.484 RESID 26 (G): CA 47.018 47.018 46.374 0.644 RESID 26 (G): H 8.101 8.101 8.171 -0.070 RESID 27 (L): N 122.926 122.926 122.527 0.399 RESID 27 (L): HA 3.786 3.786 3.981 -0.195 RESID 27 (L): CA 57.394 57.394 56.611 0.783 RESID 27 (L): CB 42.108 42.108 41.138 0.970 RESID 27 (L): H 8.391 8.391 8.185 0.206 RESID 28 (S): N 109.497 109.497 113.235 -3.738 RESID 28 (S): HA 4.150 4.150 4.165 -0.015 RESID 28 (S): CA 61.223 61.223 60.605 0.618 RESID 28 (S): CB 63.390 63.390 62.798 0.592 RESID 28 (S): H 7.519 7.519 7.619 -0.100 RESID 29 (S): N 114.590 114.590 115.165 -0.575 RESID 29 (S): HA 4.739 4.739 4.480 0.259 RESID 29 (S): CA 58.035 58.035 59.002 -0.967 RESID 29 (S): CB 64.626 64.626 63.808 0.818 RESID 29 (S): H 7.451 7.451 7.605 -0.154 RESID 30 (M): N 122.408 122.408 121.946 0.462 RESID 30 (M): HA 4.946 4.946 4.839 0.107 RESID 30 (M): CA 53.633 53.633 53.446 0.187 RESID 30 (M): CB 32.300 32.300 32.381 -0.081 RESID 30 (M): H 7.659 7.659 7.530 0.129 RESID 31 (P): HA 4.668 4.668 4.475 0.193 RESID 31 (P): CA 62.950 62.950 63.079 -0.129 RESID 31 (P): CB 32.812 32.812 32.632 0.180 RESID 32 (G): N 106.245 106.245 105.926 0.319 RESID 32 (G): CA 45.791 45.791 45.218 0.573 RESID 32 (G): H 8.407 8.407 8.527 -0.120 RESID 33 (F): N 116.330 116.330 121.607 -5.277 RESID 33 (F): HA 5.157 5.157 4.765 0.392 RESID 33 (F): CA 56.933 56.933 57.792 -0.859 RESID 33 (F): CB 42.112 42.112 40.611 1.501 RESID 33 (F): H 7.865 7.865 7.184 0.681 RESID 34 (T): N 113.680 113.680 115.051 -1.371 RESID 34 (T): HA 4.544 4.544 4.623 -0.079 RESID 34 (T): CA 60.409 60.409 60.224 0.185 RESID 34 (T): CB 70.714 70.714 71.147 -0.433 RESID 34 (T): H 8.895 8.895 8.260 0.635 RESID 35 (A): N 123.074 123.074 127.581 -4.507 RESID 35 (A): HA 4.085 4.085 3.999 0.086 RESID 35 (A): CA 55.897 55.897 55.074 0.823 RESID 35 (A): CB 18.168 18.168 18.372 -0.204 RESID 35 (A): H 8.880 8.880 8.792 0.088 RESID 36 (S): N 112.915 112.915 113.728 -0.813 RESID 36 (S): HA 4.273 4.273 4.069 0.204 RESID 36 (S): CA 61.473 61.473 61.305 0.168 RESID 36 (S): CB 62.441 62.441 62.921 -0.480 RESID 36 (S): H 8.413 8.413 8.307 0.106 RESID 37 (Q): N 121.627 121.627 120.748 0.879 RESID 37 (Q): HA 4.276 4.276 4.261 0.015 RESID 37 (Q): CA 58.708 58.708 58.403 0.305 RESID 37 (Q): CB 29.193 29.193 28.764 0.429 RESID 37 (Q): H 7.639 7.639 7.944 -0.305 RESID 38 (L): N 119.757 119.757 121.059 -1.302 RESID 38 (L): HA 3.827 3.827 3.943 -0.116 RESID 38 (L): CA 57.999 57.999 57.110 0.889 RESID 38 (L): CB 41.026 41.026 40.619 0.407 RESID 38 (L): H 8.351 8.351 7.874 0.477 RESID 39 (D): N 122.097 122.097 119.424 2.673 RESID 39 (D): HA 4.436 4.436 4.273 0.163 RESID 39 (D): CA 57.780 57.780 58.051 -0.271 RESID 39 (D): CB 40.372 40.372 40.956 -0.584 RESID 39 (D): H 7.962 7.962 8.298 -0.336 RESID 40 (D): N 122.033 122.033 118.709 3.324 RESID 40 (D): HA 4.490 4.490 4.539 -0.049 RESID 40 (D): CA 57.890 57.890 56.447 1.443 RESID 40 (D): CB 40.260 40.260 41.219 -0.959 RESID 40 (D): H 8.052 8.052 7.471 0.581 RESID 41 (M): N 121.130 121.130 119.534 1.596 RESID 41 (M): HA 4.191 4.191 4.143 0.048 RESID 41 (M): CA 57.798 57.798 59.411 -1.613 RESID 41 (M): CB 31.529 31.529 32.528 -0.999 RESID 41 (M): H 8.708 8.708 8.175 0.533 RESID 42 (S): N 116.303 116.303 115.535 0.768 RESID 42 (S): HA 4.301 4.301 4.138 0.163 RESID 42 (S): CA 62.145 62.145 62.504 -0.359 RESID 42 (S): CB 62.835 62.835 62.930 -0.095 RESID 42 (S): H 8.364 8.364 8.538 -0.174 RESID 43 (T): N 119.136 119.136 119.494 -0.358 RESID 43 (T): HA 4.051 4.051 4.062 -0.011 RESID 43 (T): CA 66.673 66.673 66.766 -0.093 RESID 43 (T): CB 68.635 68.635 68.754 -0.119 RESID 43 (T): H 7.944 7.944 7.403 0.541 RESID 44 (I): N 122.789 122.789 122.019 0.770 RESID 44 (I): HA 3.948 3.948 3.645 0.303 RESID 44 (I): CA 64.647 64.647 65.466 -0.819 RESID 44 (I): CB 38.047 38.047 37.416 0.631 RESID 44 (I): H 7.856 7.856 8.241 -0.385 RESID 45 (A): N 124.903 124.903 122.788 2.115 RESID 45 (A): HA 4.134 4.134 4.143 -0.009 RESID 45 (A): CA 56.079 56.079 55.136 0.942 RESID 45 (A): CB 18.978 18.978 18.584 0.395 RESID 45 (A): H 8.868 8.868 8.523 0.345 RESID 46 (Q): N 116.435 116.435 118.061 -1.626 RESID 46 (Q): HA 4.064 4.064 4.011 0.053 RESID 46 (Q): CA 58.973 58.973 58.652 0.321 RESID 46 (Q): CB 28.320 28.320 27.994 0.327 RESID 46 (Q): H 8.253 8.253 8.427 -0.174 RESID 47 (S): N 116.211 116.211 116.802 -0.591 RESID 47 (S): HA 4.249 4.249 4.219 0.030 RESID 47 (S): CA 61.766 61.766 61.063 0.702 RESID 47 (S): CB 62.874 62.874 63.156 -0.282 RESID 47 (S): H 8.242 8.242 8.243 -0.001 RESID 48 (M): N 122.179 122.179 121.680 0.499 RESID 48 (M): HA 4.109 4.109 4.080 0.029 RESID 48 (M): CA 57.695 57.695 57.831 -0.136 RESID 48 (M): CB 31.370 31.370 31.703 -0.332 RESID 48 (M): H 8.198 8.198 8.249 -0.051 RESID 49 (V): N 118.918 118.918 119.496 -0.578 RESID 49 (V): HA 3.279 3.279 3.641 -0.362 RESID 49 (V): CA 67.937 67.937 66.949 0.988 RESID 49 (V): CB 31.553 31.553 30.668 0.885 RESID 49 (V): H 7.791 7.791 8.298 -0.507 RESID 50 (Q): N 118.407 118.407 119.183 -0.776 RESID 50 (Q): HA 4.092 4.092 3.950 0.142 RESID 50 (Q): CA 59.126 59.126 59.281 -0.155 RESID 50 (Q): CB 28.203 28.203 28.354 -0.151 RESID 50 (Q): H 8.206 8.206 8.128 0.078 RESID 51 (S): N 117.680 117.680 117.254 0.426 RESID 51 (S): HA 4.209 4.209 4.140 0.069 RESID 51 (S): CA 62.766 62.766 62.657 0.109 RESID 51 (S): CB 63.014 63.014 62.788 0.226 RESID 51 (S): H 8.394 8.394 8.268 0.126 RESID 52 (I): N 123.233 123.233 122.129 1.104 RESID 52 (I): HA 3.563 3.563 3.655 -0.092 RESID 52 (I): CA 64.881 64.881 65.206 -0.325 RESID 52 (I): CB 37.871 37.871 37.358 0.513 RESID 52 (I): H 8.135 8.135 8.053 0.082 RESID 53 (Q): N 119.911 119.911 119.833 0.078 RESID 53 (Q): HA 3.925 3.925 3.953 -0.028 RESID 53 (Q): CA 59.571 59.571 59.116 0.455 RESID 53 (Q): CB 27.933 27.933 28.053 -0.120 RESID 53 (Q): H 8.600 8.600 8.422 0.178 RESID 54 (S): N 115.414 115.414 114.972 0.442 RESID 54 (S): HA 4.308 4.308 4.228 0.080 RESID 54 (S): CA 61.468 61.468 61.286 0.182 RESID 54 (S): CB 62.950 62.950 63.035 -0.085 RESID 54 (S): H 8.304 8.304 7.975 0.329 RESID 55 (L): N 121.576 121.576 122.739 -1.163 RESID 55 (L): HA 4.065 4.065 4.012 0.053 RESID 55 (L): CA 57.713 57.713 57.815 -0.102 RESID 55 (L): CB 42.353 42.353 41.903 0.450 RESID 55 (L): H 7.881 7.881 7.950 -0.069 RESID 56 (A): N 121.244 121.244 119.425 1.819 RESID 56 (A): HA 4.232 4.232 4.147 0.085 RESID 56 (A): CA 54.401 54.401 53.915 0.486 RESID 56 (A): CB 18.262 18.262 18.686 -0.424 RESID 56 (A): H 8.007 8.007 8.098 -0.091 RESID 57 (A): N 121.370 121.370 122.108 -0.738 RESID 57 (A): HA 4.213 4.213 4.085 0.128 RESID 57 (A): CA 54.516 54.516 54.473 0.043 RESID 57 (A): CB 18.540 18.540 19.201 -0.661 RESID 57 (A): H 8.026 8.026 7.605 0.421 RESID 58 (Q): N 114.464 114.464 116.554 -2.090 RESID 58 (Q): HA 4.344 4.344 4.469 -0.125 RESID 58 (Q): CA 56.027 56.027 55.455 0.573 RESID 58 (Q): CB 29.687 29.687 28.954 0.733 RESID 58 (Q): H 7.759 7.759 7.943 -0.184 RESID 59 (G): N 108.318 108.318 108.858 -0.540 RESID 59 (G): CA 46.136 46.136 45.374 0.762 RESID 59 (G): H 7.905 7.905 7.609 0.296 RESID 60 (R): N 118.325 118.325 119.733 -1.408 RESID 60 (R): HA 4.526 4.526 4.552 -0.026 RESID 60 (R): CA 55.728 55.728 55.079 0.649 RESID 60 (R): CB 31.690 31.690 31.077 0.613 RESID 60 (R): H 8.097 8.097 8.011 0.086 RESID 61 (T): N 116.640 116.640 116.229 0.411 RESID 61 (T): HA 4.782 4.782 4.696 0.086 RESID 61 (T): CA 63.339 63.339 61.303 2.036 RESID 61 (T): CB 68.819 68.819 69.725 -0.906 RESID 61 (T): H 8.038 8.038 8.284 -0.246 RESID 62 (S): N 119.882 119.882 122.865 -2.983 RESID 62 (S): HA 4.899 4.899 4.935 -0.036 RESID 62 (S): CA 56.263 56.263 55.536 0.727 RESID 62 (S): CB 63.827 63.827 63.474 0.353 RESID 62 (S): H 7.792 7.792 8.536 -0.744 RESID 63 (P): HA 4.299 4.299 4.262 0.037 RESID 63 (P): CA 65.816 65.816 65.221 0.595 RESID 63 (P): CB 32.217 32.217 31.770 0.447 RESID 64 (N): HA 4.547 4.547 4.557 -0.010 RESID 64 (N): CA 56.195 56.195 55.221 0.973 RESID 64 (N): CB 38.070 38.070 37.484 0.586 RESID 65 (K): N 121.063 121.063 118.798 2.265 RESID 65 (K): HA 4.182 4.182 4.209 -0.027 RESID 65 (K): CA 58.552 58.552 58.162 0.390 RESID 65 (K): CB 32.707 32.707 32.499 0.208 RESID 65 (K): H 7.762 7.762 7.847 -0.085 RESID 66 (L): N 119.082 119.082 119.639 -0.557 RESID 66 (L): HA 4.063 4.063 4.322 -0.259 RESID 66 (L): CA 57.998 57.998 57.892 0.105 RESID 66 (L): CB 41.461 41.461 40.947 0.514 RESID 66 (L): H 7.934 7.934 7.444 0.490 RESID 67 (Q): N 119.220 119.220 115.266 3.954 RESID 67 (Q): HA 4.207 4.207 4.518 -0.311 RESID 67 (Q): CA 59.087 59.087 56.866 2.221 RESID 67 (Q): CB 28.215 28.215 28.022 0.193 RESID 67 (Q): H 8.201 8.201 7.764 0.437 RESID 68 (A): N 121.749 121.749 121.466 0.283 RESID 68 (A): HA 4.179 4.179 4.398 -0.219 RESID 68 (A): CA 55.275 55.275 54.006 1.269 RESID 68 (A): CB 18.105 18.105 20.235 -2.131 RESID 68 (A): H 7.739 7.739 7.794 -0.055 RESID 69 (L): N 120.591 120.591 119.649 0.942 RESID 69 (L): HA 3.995 3.995 3.899 0.096 RESID 69 (L): CA 57.974 57.974 57.694 0.279 RESID 69 (L): CB 41.338 41.338 41.249 0.089 RESID 69 (L): H 7.888 7.888 8.724 -0.836 RESID 70 (N): N 119.586 119.586 118.225 1.361 RESID 70 (N): HA 4.531 4.531 5.165 -0.634 RESID 70 (N): CA 57.020 57.020 56.374 0.646 RESID 70 (N): CB 38.848 38.848 38.231 0.617 RESID 70 (N): H 8.356 8.356 8.220 0.136 RESID 71 (M): N 117.354 117.354 115.874 1.480 RESID 71 (M): HA 4.271 4.271 4.808 -0.537 RESID 71 (M): CA 59.088 59.088 57.465 1.623 RESID 71 (M): CB 32.746 32.746 32.945 -0.199 RESID 71 (M): H 8.207 8.207 7.530 0.677 RESID 72 (A): N 123.354 123.354 124.732 -1.378 RESID 72 (A): HA 4.074 4.074 4.053 0.021 RESID 72 (A): CA 55.127 55.127 54.741 0.386 RESID 72 (A): CB 18.157 18.157 18.559 -0.402 RESID 72 (A): H 8.075 8.075 7.717 0.358 RESID 73 (F): N 120.968 120.968 117.452 3.516 RESID 73 (F): HA 4.518 4.518 4.643 -0.125 RESID 73 (F): CA 59.432 59.432 58.531 0.901 RESID 73 (F): CB 39.597 39.597 37.956 1.641 RESID 73 (F): H 8.546 8.546 8.026 0.520 RESID 74 (A): N 119.865 119.865 121.975 -2.110 RESID 74 (A): HA 3.741 3.741 3.647 0.094 RESID 74 (A): CA 55.394 55.394 54.715 0.679 RESID 74 (A): CB 20.409 20.409 17.518 2.891 RESID 74 (A): H 8.593 8.593 7.685 0.908 RESID 75 (S): N 112.870 112.870 114.032 -1.162 RESID 75 (S): HA 3.581 3.581 4.248 -0.667 RESID 75 (S): CA 61.879 61.879 60.978 0.901 RESID 75 (S): CB 62.010 62.010 62.512 -0.502 RESID 75 (S): H 8.501 8.501 7.557 0.944 RESID 76 (S): N 118.492 118.492 116.551 1.941 RESID 76 (S): HA 4.301 4.301 4.416 -0.115 RESID 76 (S): CA 62.748 62.748 60.991 1.757 RESID 76 (S): CB 63.013 63.013 63.136 -0.123 RESID 76 (S): H 8.152 8.152 7.718 0.434 RESID 77 (M): N 120.358 120.358 120.220 0.138 RESID 77 (M): HA 3.999 3.999 4.560 -0.561 RESID 77 (M): CA 60.024 60.024 57.945 2.079 RESID 77 (M): CB 34.657 34.657 32.847 1.810 RESID 77 (M): H 8.130 8.130 7.651 0.479 RESID 78 (A): N 121.547 121.547 123.580 -2.033 RESID 78 (A): HA 3.926 3.926 4.056 -0.130 RESID 78 (A): CA 55.596 55.596 55.722 -0.126 RESID 78 (A): CB 20.399 20.399 18.019 2.380 RESID 78 (A): H 8.534 8.534 7.990 0.544 RESID 79 (E): N 116.654 116.654 116.391 0.263 RESID 79 (E): HA 3.980 3.980 4.106 -0.126 RESID 79 (E): CA 59.402 59.402 58.753 0.649 RESID 79 (E): CB 29.823 29.823 29.493 0.330 RESID 79 (E): H 7.557 7.557 7.735 -0.178 RESID 80 (I): N 118.293 118.293 118.432 -0.139 RESID 80 (I): HA 3.958 3.958 4.135 -0.177 RESID 80 (I): CA 63.785 63.785 63.327 0.458 RESID 80 (I): CB 38.307 38.307 38.403 -0.096 RESID 80 (I): H 7.239 7.239 7.450 -0.211 RESID 81 (A): N 121.511 121.511 123.492 -1.981 RESID 81 (A): HA 3.960 3.960 4.034 -0.074 RESID 81 (A): CA 54.738 54.738 54.678 0.060 RESID 81 (A): CB 17.957 17.957 18.538 -0.581 RESID 81 (A): H 8.595 8.595 8.569 0.026 RESID 82 (A): N 116.183 116.183 117.370 -1.187 RESID 82 (A): HA 4.288 4.288 4.404 -0.116 RESID 82 (A): CA 52.601 52.601 51.291 1.310 RESID 82 (A): CB 19.394 19.394 18.359 1.035 RESID 82 (A): H 8.001 8.001 7.892 0.109 RESID 83 (S): N 113.212 113.212 115.390 -2.178 RESID 83 (S): HA 4.319 4.319 4.458 -0.139 RESID 83 (S): CA 59.243 59.243 57.748 1.495 RESID 83 (S): CB 63.971 63.971 64.022 -0.051 RESID 83 (S): H 7.391 7.391 7.521 -0.130 RESID 84 (E): N 123.385 123.385 127.817 -4.432 RESID 84 (E): HA 4.431 4.431 4.422 0.009 RESID 84 (E): CA 56.656 56.656 56.511 0.145 RESID 84 (E): CB 30.576 30.576 30.775 -0.199 RESID 84 (E): H 8.421 8.421 8.739 -0.318 RESID 85 (E): N 121.674 121.674 123.147 -1.473 RESID 85 (E): HA 4.274 4.274 4.419 -0.145 RESID 85 (E): CA 57.127 57.127 55.763 1.364 RESID 85 (E): CB 30.191 30.191 32.285 -2.094 RESID 85 (E): H 8.407 8.407 8.491 -0.084 RESID 86 (G): N 110.617 110.617 108.418 2.199 RESID 86 (G): CA 45.724 45.724 46.460 -0.736 RESID 86 (G): H 8.564 8.564 8.580 -0.016 RESID 87 (G): N 108.562 108.562 112.683 -4.121 RESID 87 (G): CA 45.466 45.466 44.885 0.581 RESID 87 (G): H 8.257 8.257 7.975 0.282 RESID 88 (G): N 107.890 107.890 110.593 -2.703 RESID 88 (G): CA 44.884 44.884 44.642 0.242 RESID 88 (G): H 8.100 8.100 7.821 0.279 RESID 89 (S): N 115.889 115.889 116.519 -0.630 RESID 89 (S): HA 4.594 4.594 4.536 0.058 RESID 89 (S): CA 57.382 57.382 57.702 -0.320 RESID 89 (S): CB 65.271 65.271 63.892 1.379 RESID 89 (S): H 8.474 8.474 8.472 0.002 RESID 90 (L): N 124.688 124.688 123.551 1.137 RESID 90 (L): HA 4.124 4.124 4.281 -0.157 RESID 90 (L): CA 58.560 58.560 57.104 1.456 RESID 90 (L): CB 41.418 41.418 42.122 -0.704 RESID 90 (L): H 8.867 8.867 8.714 0.153 RESID 91 (S): N 114.045 114.045 114.205 -0.160 RESID 91 (S): CA 61.331 61.331 61.919 -0.588 RESID 91 (S): CB 62.080 62.080 62.822 -0.742 RESID 91 (S): H 8.501 8.501 8.498 0.003 RESID 92 (T): N 121.036 121.036 117.062 3.974 RESID 92 (T): HA 4.006 4.006 4.367 -0.361 RESID 92 (T): CA 66.537 66.537 64.878 1.659 RESID 92 (T): CB 68.326 68.326 68.976 -0.650 RESID 92 (T): H 7.818 7.818 7.498 0.320 RESID 93 (K): N 120.426 120.426 122.743 -2.317 RESID 93 (K): HA 3.789 3.789 3.874 -0.085 RESID 93 (K): CA 61.114 61.114 59.108 2.006 RESID 93 (K): CB 33.469 33.469 31.970 1.499 RESID 93 (K): H 8.146 8.146 7.807 0.339 RESID 94 (T): N 111.775 111.775 112.400 -0.625 RESID 94 (T): HA 3.933 3.933 4.153 -0.220 RESID 94 (T): CA 67.228 67.228 66.394 0.834 RESID 94 (T): CB 68.083 68.083 68.213 -0.131 RESID 94 (T): H 8.881 8.881 8.015 0.866 RESID 95 (S): N 119.066 119.066 117.676 1.390 RESID 95 (S): HA 4.397 4.397 4.125 0.272 RESID 95 (S): CA 62.060 62.060 62.164 -0.104 RESID 95 (S): CB 62.693 62.693 62.629 0.064 RESID 95 (S): H 8.134 8.134 7.821 0.313 RESID 96 (S): N 121.588 121.588 119.950 1.638 RESID 96 (S): HA 4.462 4.462 4.325 0.137 RESID 96 (S): CA 62.623 62.623 62.060 0.562 RESID 96 (S): CB 62.866 62.866 63.239 -0.373 RESID 96 (S): H 8.642 8.642 7.559 1.083 RESID 97 (I): N 122.467 122.467 122.860 -0.393 RESID 97 (I): HA 3.797 3.797 3.777 0.020 RESID 97 (I): CA 66.834 66.834 65.931 0.903 RESID 97 (I): CB 38.715 38.715 37.827 0.888 RESID 97 (I): H 8.482 8.482 8.209 0.273 RESID 98 (A): N 122.100 122.100 121.953 0.147 RESID 98 (A): HA 4.054 4.054 4.009 0.045 RESID 98 (A): CA 56.228 56.228 55.428 0.800 RESID 98 (A): CB 18.417 18.417 18.209 0.208 RESID 98 (A): H 8.437 8.437 8.321 0.116 RESID 99 (S): N 115.737 115.737 115.111 0.626 RESID 99 (S): HA 4.366 4.366 4.251 0.115 RESID 99 (S): CA 62.029 62.029 62.175 -0.146 RESID 99 (S): CB 63.230 63.230 63.082 0.148 RESID 99 (S): H 8.658 8.658 7.706 0.952 RESID 100 (A): N 124.292 124.292 125.407 -1.115 RESID 100 (A): HA 4.245 4.245 3.965 0.280 RESID 100 (A): CA 55.391 55.391 55.316 0.075 RESID 100 (A): CB 18.492 18.492 18.282 0.210 RESID 100 (A): H 8.976 8.976 8.593 0.383 RESID 101 (M): N 119.143 119.143 117.510 1.633 RESID 101 (M): HA 4.054 4.054 4.116 -0.062 RESID 101 (M): CA 61.026 61.026 59.722 1.304 RESID 101 (M): CB 34.483 34.483 32.668 1.815 RESID 101 (M): H 9.063 9.063 8.176 0.887 RESID 102 (S): N 116.778 116.778 116.090 0.688 RESID 102 (S): HA 4.363 4.363 4.200 0.163 RESID 102 (S): CA 63.348 63.348 61.969 1.379 RESID 102 (S): CB 62.593 62.593 63.176 -0.583 RESID 102 (S): H 8.693 8.693 8.039 0.654 RESID 103 (N): N 117.982 117.982 119.787 -1.805 RESID 103 (N): HA 4.464 4.464 4.523 -0.059 RESID 103 (N): CA 56.662 56.662 56.051 0.611 RESID 103 (N): CB 38.517 38.517 38.625 -0.108 RESID 103 (N): H 8.108 8.108 8.543 -0.434 RESID 104 (A): N 122.272 122.272 122.830 -0.558 RESID 104 (A): HA 4.240 4.240 4.089 0.151 RESID 104 (A): CA 54.843 54.843 55.183 -0.340 RESID 104 (A): CB 18.233 18.233 18.562 -0.329 RESID 104 (A): H 7.892 7.892 7.975 -0.083 RESID 105 (F): N 119.096 119.096 119.127 -0.031 RESID 105 (F): HA 4.400 4.400 4.622 -0.222 RESID 105 (F): CA 63.843 63.843 59.119 4.724 RESID 105 (F): CB 39.487 39.487 39.344 0.143 RESID 105 (F): H 8.580 8.580 8.407 0.173 RESID 106 (L): N 121.540 121.540 118.409 3.131 RESID 106 (L): HA 3.736 3.736 4.000 -0.264 RESID 106 (L): CA 59.156 59.156 57.999 1.157 RESID 106 (L): CB 41.335 41.335 41.642 -0.307 RESID 106 (L): H 8.226 8.226 7.914 0.312 RESID 107 (Q): N 114.603 114.603 117.076 -2.473 RESID 107 (Q): HA 4.190 4.190 4.243 -0.053 RESID 107 (Q): CA 57.418 57.418 58.092 -0.674 RESID 107 (Q): CB 29.491 29.491 28.570 0.921 RESID 107 (Q): H 8.132 8.132 7.877 0.255 RESID 108 (T): N 108.290 108.290 111.612 -3.322 RESID 108 (T): HA 4.518 4.518 4.348 0.170 RESID 108 (T): CA 62.483 62.483 64.085 -1.602 RESID 108 (T): CB 70.390 70.390 69.438 0.952 RESID 108 (T): H 7.726 7.726 7.587 0.139 RESID 109 (T): N 113.407 113.407 112.775 0.632 RESID 109 (T): HA 4.586 4.586 4.327 0.259 RESID 109 (T): CA 62.325 62.325 61.783 0.542 RESID 109 (T): CB 70.696 70.696 69.665 1.031 RESID 109 (T): H 8.907 8.907 7.609 1.298 RESID 110 (G): N 109.267 109.267 110.287 -1.020 RESID 110 (G): CA 45.568 45.568 45.889 -0.321 RESID 110 (G): H 8.361 8.361 8.049 0.312 RESID 111 (V): N 119.375 119.375 121.048 -1.673 RESID 111 (V): HA 4.255 4.255 4.256 -0.001 RESID 111 (V): CA 60.882 60.882 60.994 -0.112 RESID 111 (V): CB 35.436 35.436 34.480 0.956 RESID 111 (V): H 7.784 7.784 7.379 0.405 RESID 112 (V): N 125.327 125.327 124.647 0.680 RESID 112 (V): HA 3.212 3.212 4.547 -1.335 RESID 112 (V): CA 64.479 64.479 61.202 3.277 RESID 112 (V): CB 32.696 32.696 33.688 -0.993 RESID 112 (V): H 8.747 8.747 8.249 0.498 RESID 113 (N): HA 4.502 4.502 4.886 -0.384 RESID 113 (N): CA 50.193 50.193 51.532 -1.339 RESID 113 (N): CB 37.122 37.122 38.408 -1.286 RESID 114 (Q): N 124.067 124.067 128.458 -4.391 RESID 114 (Q): HA 3.937 3.937 4.309 -0.372 RESID 114 (Q): CA 59.418 59.418 60.224 -0.806 RESID 114 (Q): CB 26.547 26.547 26.982 -0.435 RESID 114 (Q): H 8.394 8.394 8.709 -0.315 RESID 115 (P): HA 4.250 4.250 4.170 0.080 RESID 115 (P): CA 66.672 66.672 66.154 0.518 RESID 115 (P): CB 31.299 31.299 31.188 0.111 RESID 116 (F): N 117.820 117.820 118.794 -0.974 RESID 116 (F): HA 4.202 4.202 4.137 0.065 RESID 116 (F): CA 61.331 61.331 61.468 -0.137 RESID 116 (F): CB 39.519 39.519 38.833 0.686 RESID 116 (F): H 7.268 7.268 8.377 -1.109 RESID 117 (I): N 119.434 119.434 119.545 -0.111 RESID 117 (I): HA 3.534 3.534 3.270 0.264 RESID 117 (I): CA 65.747 65.747 65.028 0.719 RESID 117 (I): CB 38.195 38.195 37.476 0.719 RESID 117 (I): H 7.641 7.641 7.950 -0.309 RESID 118 (N): N 119.834 119.834 119.164 0.670 RESID 118 (N): HA 4.313 4.313 4.514 -0.201 RESID 118 (N): CA 55.701 55.701 55.556 0.145 RESID 118 (N): CB 37.521 37.521 37.905 -0.384 RESID 118 (N): H 8.985 8.985 8.496 0.489 RESID 119 (E): N 121.164 121.164 121.467 -0.303 RESID 119 (E): HA 4.023 4.023 3.991 0.032 RESID 119 (E): CA 59.637 59.637 59.578 0.059 RESID 119 (E): CB 29.716 29.716 29.684 0.032 RESID 119 (E): H 8.090 8.090 8.142 -0.052 RESID 120 (I): N 117.906 117.906 118.368 -0.462 RESID 120 (I): HA 3.754 3.754 3.662 0.092 RESID 120 (I): CA 62.968 62.968 63.866 -0.898 RESID 120 (I): CB 35.814 35.814 36.792 -0.978 RESID 120 (I): H 8.025 8.025 8.334 -0.309 RESID 121 (T): N 112.720 112.720 113.615 -0.895 RESID 121 (T): HA 3.767 3.767 3.847 -0.080 RESID 121 (T): CA 67.203 67.203 66.253 0.950 RESID 121 (T): CB 68.380 68.380 68.550 -0.170 RESID 121 (T): H 8.665 8.665 8.001 0.664 RESID 122 (Q): N 123.165 123.165 120.878 2.287 RESID 122 (Q): HA 4.088 4.088 4.047 0.041 RESID 122 (Q): CA 59.262 59.262 58.113 1.149 RESID 122 (Q): CB 28.161 28.161 28.003 0.158 RESID 122 (Q): H 8.128 8.128 7.794 0.334 RESID 123 (L): N 120.702 120.702 120.542 0.160 RESID 123 (L): HA 3.923 3.923 3.483 0.440 RESID 123 (L): CA 58.118 58.118 57.727 0.391 RESID 123 (L): CB 42.990 42.990 41.387 1.603 RESID 123 (L): H 8.173 8.173 8.101 0.072 RESID 124 (V): N 118.840 118.840 118.954 -0.114 RESID 124 (V): HA 3.615 3.615 3.730 -0.115 RESID 124 (V): CA 67.324 67.324 66.105 1.219 RESID 124 (V): CB 31.553 31.553 30.741 0.812 RESID 124 (V): H 8.742 8.742 8.614 0.128 RESID 125 (S): N 112.613 112.613 114.980 -2.367 RESID 125 (S): HA 4.050 4.050 4.083 -0.033 RESID 125 (S): CA 62.568 62.568 61.866 0.702 RESID 125 (S): CB 62.960 62.960 62.842 0.118 RESID 125 (S): H 7.883 7.883 7.634 0.249 RESID 126 (M): N 120.939 120.939 121.859 -0.920 RESID 126 (M): HA 4.052 4.052 4.097 -0.045 RESID 126 (M): CA 59.009 59.009 58.467 0.542 RESID 126 (M): CB 32.780 32.780 32.364 0.416 RESID 126 (M): H 8.091 8.091 7.609 0.482 RESID 127 (F): N 118.732 118.732 118.218 0.514 RESID 127 (F): HA 4.465 4.465 4.390 0.075 RESID 127 (F): CA 60.596 60.596 59.518 1.078 RESID 127 (F): CB 38.911 38.911 37.562 1.349 RESID 127 (F): H 8.755 8.755 8.463 0.292 RESID 128 (A): N 121.647 121.647 121.589 0.058 RESID 128 (A): HA 4.217 4.217 4.065 0.152 RESID 128 (A): CA 54.504 54.504 54.800 -0.296 RESID 128 (A): CB 19.557 19.557 18.387 1.171 RESID 128 (A): H 8.638 8.638 8.067 0.571 RESID 129 (Q): N 115.892 115.892 117.290 -1.398 RESID 129 (Q): HA 4.223 4.223 4.208 0.015 RESID 129 (Q): CA 57.240 57.240 57.601 -0.361 RESID 129 (Q): CB 29.377 29.377 29.141 0.236 RESID 129 (Q): H 7.789 7.789 7.727 0.062 RESID 130 (A): N 122.349 122.349 120.840 1.509 RESID 130 (A): HA 4.271 4.271 4.414 -0.143 RESID 130 (A): CA 53.907 53.907 52.422 1.484 RESID 130 (A): CB 18.985 18.985 19.604 -0.619 RESID 130 (A): H 7.791 7.791 8.067 -0.276 RESID 131 (G): N 106.497 106.497 107.843 -1.346 RESID 131 (G): CA 45.772 45.772 45.347 0.425 RESID 131 (G): H 8.157 8.157 8.228 -0.071 RESID 132 (M): N 119.229 119.229 113.603 5.626 RESID 132 (M): HA 4.473 4.473 4.760 -0.287 RESID 132 (M): CA 55.973 55.973 55.008 0.965 RESID 132 (M): CB 33.129 33.129 34.749 -1.620 RESID 132 (M): H 7.929 7.929 7.339 0.590 RESID 133 (N): N 118.982 118.982 120.502 -1.520 RESID 133 (N): HA 4.741 4.741 4.226 0.515 RESID 133 (N): CA 53.368 53.368 52.625 0.743 RESID 133 (N): CB 39.349 39.349 39.322 0.027 RESID 133 (N): H 8.334 8.334 8.640 -0.306 RESID 134 (D): N 120.983 120.983 118.344 2.639 RESID 134 (D): HA 4.643 4.643 4.316 0.327 RESID 134 (D): CA 54.507 54.507 55.034 -0.527 RESID 134 (D): CB 41.283 41.283 39.897 1.387 RESID 134 (D): H 8.282 8.282 8.259 0.023 RESID 135 (V): N 119.922 119.922 123.900 -3.978 RESID 135 (V): HA 4.197 4.197 4.125 0.072 RESID 135 (V): CA 62.327 62.327 61.929 0.398 RESID 135 (V): CB 32.714 32.714 33.184 -0.470 RESID 135 (V): H 8.080 8.080 7.685 0.395 RESID 136 (S): N 119.994 119.994 120.384 -0.390 RESID 136 (S): HA 4.459 4.459 4.235 0.224 RESID 136 (S): CA 58.412 58.412 59.381 -0.969 RESID 136 (S): CB 64.068 64.068 61.609 2.459 RESID 136 (S): H 8.397 8.397 8.687 -0.290 N HA C CA CB H RESID 4 (N): 0.097 ----- ----- 1.693 ----- -0.848 RESID 6 (H): ----- 0.409 ----- -1.082 1.678 ----- RESID 7 (T): 0.567 0.211 ----- -1.317 1.129 0.165 RESID 8 (T): -5.077 0.054 ----- -0.369 -0.012 0.232 RESID 9 (P): ----- -0.171 ----- -0.758 0.267 ----- RESID 10 (W): -3.315 0.212 ----- -1.758 2.782 -0.455 RESID 11 (T): -6.234 -0.092 ----- -0.685 0.571 -0.378 RESID 12 (N): -1.817 0.055 ----- 0.226 -0.020 -0.308 RESID 13 (P): ----- -0.174 ----- -0.462 0.428 ----- RESID 14 (G): 2.146 ----- ----- 0.759 ----- -0.036 RESID 15 (L): 1.219 0.140 ----- 0.725 0.071 0.094 RESID 16 (A): -0.743 -0.139 ----- 0.910 1.251 -0.202 RESID 17 (E): -2.731 -0.007 ----- -0.338 0.531 0.125 RESID 18 (N): 0.441 0.057 ----- -0.647 -0.335 -0.021 RESID 19 (F): 0.137 -0.336 ----- 0.372 0.461 0.914 RESID 20 (M): 0.765 0.753 ----- -1.832 -0.282 0.074 RESID 21 (N): -0.942 0.112 ----- -0.868 -0.870 -0.175 RESID 22 (S): 0.265 0.038 ----- 0.292 -0.070 -0.055 RESID 23 (F): 0.893 -0.092 ----- -0.790 0.160 0.988 RESID 24 (M): 0.515 0.277 ----- -1.636 -1.256 -0.104 RESID 25 (Q): 1.572 -0.075 ----- 0.519 0.028 -0.337 RESID 26 (G): 0.484 ----- ----- 0.644 ----- -0.070 RESID 27 (L): 0.399 -0.195 ----- 0.783 0.970 0.206 RESID 28 (S): -3.738 -0.015 ----- 0.618 0.592 -0.100 RESID 29 (S): -0.575 0.259 ----- -0.967 0.818 -0.154 RESID 30 (M): 0.462 0.107 ----- 0.187 -0.081 0.129 RESID 31 (P): ----- 0.193 ----- -0.129 0.180 ----- RESID 32 (G): 0.319 ----- ----- 0.573 ----- -0.120 RESID 33 (F): -5.277 0.392 ----- -0.859 1.501 0.681 RESID 34 (T): -1.371 -0.079 ----- 0.185 -0.433 0.635 RESID 35 (A): -4.507 0.086 ----- 0.823 -0.204 0.088 RESID 36 (S): -0.813 0.204 ----- 0.168 -0.480 0.106 RESID 37 (Q): 0.879 0.015 ----- 0.305 0.429 -0.305 RESID 38 (L): -1.302 -0.116 ----- 0.889 0.407 0.477 RESID 39 (D): 2.673 0.163 ----- -0.271 -0.584 -0.336 RESID 40 (D): 3.324 -0.049 ----- 1.443 -0.959 0.581 RESID 41 (M): 1.596 0.048 ----- -1.613 -0.999 0.533 RESID 42 (S): 0.768 0.163 ----- -0.359 -0.095 -0.174 RESID 43 (T): -0.358 -0.011 ----- -0.093 -0.119 0.541 RESID 44 (I): 0.770 0.303 ----- -0.819 0.631 -0.385 RESID 45 (A): 2.115 -0.009 ----- 0.942 0.395 0.345 RESID 46 (Q): -1.626 0.053 ----- 0.321 0.327 -0.174 RESID 47 (S): -0.591 0.030 ----- 0.702 -0.282 -0.001 RESID 48 (M): 0.499 0.029 ----- -0.136 -0.332 -0.051 RESID 49 (V): -0.578 -0.362 ----- 0.988 0.885 -0.507 RESID 50 (Q): -0.776 0.142 ----- -0.155 -0.151 0.078 RESID 51 (S): 0.426 0.069 ----- 0.109 0.226 0.126 RESID 52 (I): 1.104 -0.092 ----- -0.325 0.513 0.082 RESID 53 (Q): 0.078 -0.028 ----- 0.455 -0.120 0.178 RESID 54 (S): 0.442 0.080 ----- 0.182 -0.085 0.329 RESID 55 (L): -1.163 0.053 ----- -0.102 0.450 -0.069 RESID 56 (A): 1.819 0.085 ----- 0.486 -0.424 -0.091 RESID 57 (A): -0.738 0.128 ----- 0.043 -0.661 0.421 RESID 58 (Q): -2.090 -0.125 ----- 0.573 0.733 -0.184 RESID 59 (G): -0.540 ----- ----- 0.762 ----- 0.296 RESID 60 (R): -1.408 -0.026 ----- 0.649 0.613 0.086 RESID 61 (T): 0.411 0.086 ----- 2.036 -0.906 -0.246 RESID 62 (S): -2.983 -0.036 ----- 0.727 0.353 -0.744 RESID 63 (P): ----- 0.037 ----- 0.595 0.447 ----- RESID 64 (N): ----- -0.010 ----- 0.973 0.586 ----- RESID 65 (K): 2.265 -0.027 ----- 0.390 0.208 -0.085 RESID 66 (L): -0.557 -0.259 ----- 0.105 0.514 0.490 RESID 67 (Q): 3.954 -0.311 ----- 2.221 0.193 0.437 RESID 68 (A): 0.283 -0.219 ----- 1.269 -2.131 -0.055 RESID 69 (L): 0.942 0.096 ----- 0.279 0.089 -0.836 RESID 70 (N): 1.361 -0.634 ----- 0.646 0.617 0.136 RESID 71 (M): 1.480 -0.537 ----- 1.623 -0.199 0.677 RESID 72 (A): -1.378 0.021 ----- 0.386 -0.402 0.358 RESID 73 (F): 3.516 -0.125 ----- 0.901 1.641 0.520 RESID 74 (A): -2.110 0.094 ----- 0.679 2.891 0.908 RESID 75 (S): -1.162 -0.667 ----- 0.901 -0.502 0.944 RESID 76 (S): 1.941 -0.115 ----- 1.757 -0.123 0.434 RESID 77 (M): 0.138 -0.561 ----- 2.079 1.810 0.479 RESID 78 (A): -2.033 -0.130 ----- -0.126 2.380 0.544 RESID 79 (E): 0.263 -0.126 ----- 0.649 0.330 -0.178 RESID 80 (I): -0.139 -0.177 ----- 0.458 -0.096 -0.211 RESID 81 (A): -1.981 -0.074 ----- 0.060 -0.581 0.026 RESID 82 (A): -1.187 -0.116 ----- 1.310 1.035 0.109 RESID 83 (S): -2.178 -0.139 ----- 1.495 -0.051 -0.130 RESID 84 (E): -4.432 0.009 ----- 0.145 -0.199 -0.318 RESID 85 (E): -1.473 -0.145 ----- 1.364 -2.094 -0.084 RESID 86 (G): 2.199 ----- ----- -0.736 ----- -0.016 RESID 87 (G): -4.121 ----- ----- 0.581 ----- 0.282 RESID 88 (G): -2.703 ----- ----- 0.242 ----- 0.279 RESID 89 (S): -0.630 0.058 ----- -0.320 1.379 0.002 RESID 90 (L): 1.137 -0.157 ----- 1.456 -0.704 0.153 RESID 91 (S): -0.160 ----- ----- -0.588 -0.742 0.003 RESID 92 (T): 3.974 -0.361 ----- 1.659 -0.650 0.320 RESID 93 (K): -2.317 -0.085 ----- 2.006 1.499 0.339 RESID 94 (T): -0.625 -0.220 ----- 0.834 -0.131 0.866 RESID 95 (S): 1.390 0.272 ----- -0.104 0.064 0.313 RESID 96 (S): 1.638 0.137 ----- 0.562 -0.373 1.083 RESID 97 (I): -0.393 0.020 ----- 0.903 0.888 0.273 RESID 98 (A): 0.147 0.045 ----- 0.800 0.208 0.116 RESID 99 (S): 0.626 0.115 ----- -0.146 0.148 0.952 RESID 100 (A): -1.115 0.280 ----- 0.075 0.210 0.383 RESID 101 (M): 1.633 -0.062 ----- 1.304 1.815 0.887 RESID 102 (S): 0.688 0.163 ----- 1.379 -0.583 0.654 RESID 103 (N): -1.805 -0.059 ----- 0.611 -0.108 -0.434 RESID 104 (A): -0.558 0.151 ----- -0.340 -0.329 -0.083 RESID 105 (F): -0.031 -0.222 ----- 4.724 0.143 0.173 RESID 106 (L): 3.131 -0.264 ----- 1.157 -0.307 0.312 RESID 107 (Q): -2.473 -0.053 ----- -0.674 0.921 0.255 RESID 108 (T): -3.322 0.170 ----- -1.602 0.952 0.139 RESID 109 (T): 0.632 0.259 ----- 0.542 1.031 1.298 RESID 110 (G): -1.020 ----- ----- -0.321 ----- 0.312 RESID 111 (V): -1.673 -0.001 ----- -0.112 0.956 0.405 RESID 112 (V): 0.680 -1.335 ----- 3.277 -0.993 0.498 RESID 113 (N): ----- -0.384 ----- -1.339 -1.286 ----- RESID 114 (Q): -4.391 -0.372 ----- -0.806 -0.435 -0.315 RESID 115 (P): ----- 0.080 ----- 0.518 0.111 ----- RESID 116 (F): -0.974 0.065 ----- -0.137 0.686 -1.109 RESID 117 (I): -0.111 0.264 ----- 0.719 0.719 -0.309 RESID 118 (N): 0.670 -0.201 ----- 0.145 -0.384 0.489 RESID 119 (E): -0.303 0.032 ----- 0.059 0.032 -0.052 RESID 120 (I): -0.462 0.092 ----- -0.898 -0.978 -0.309 RESID 121 (T): -0.895 -0.080 ----- 0.950 -0.170 0.664 RESID 122 (Q): 2.287 0.041 ----- 1.149 0.158 0.334 RESID 123 (L): 0.160 0.440 ----- 0.391 1.603 0.072 RESID 124 (V): -0.114 -0.115 ----- 1.219 0.812 0.128 RESID 125 (S): -2.367 -0.033 ----- 0.702 0.118 0.249 RESID 126 (M): -0.920 -0.045 ----- 0.542 0.416 0.482 RESID 127 (F): 0.514 0.075 ----- 1.078 1.349 0.292 RESID 128 (A): 0.058 0.152 ----- -0.296 1.171 0.571 RESID 129 (Q): -1.398 0.015 ----- -0.361 0.236 0.062 RESID 130 (A): 1.509 -0.143 ----- 1.484 -0.619 -0.276 RESID 131 (G): -1.346 ----- ----- 0.425 ----- -0.071 RESID 132 (M): 5.626 -0.287 ----- 0.965 -1.620 0.590 RESID 133 (N): -1.520 0.515 ----- 0.743 0.027 -0.306 RESID 134 (D): 2.639 0.327 ----- -0.527 1.387 0.023 RESID 135 (V): -3.978 0.072 ----- 0.398 -0.470 0.395 RESID 136 (S): -0.390 0.224 ----- -0.969 2.459 -0.290 DATA CS_STAT_INFO N RMS: 2.008 ppm Count: 124 Average Difference: 0.301 +/- 1.993 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 139 Average Difference: -0.011 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 133 Average Difference: -0.351 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 122 Average Difference: -0.218 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 124 Average Difference: -0.138 +/- 0.411 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 45.421 -0.151 RESID 4 (N): N 124.122 124.122 122.046 2.076 RESID 4 (N): CA 54.827 54.827 53.966 0.861 RESID 4 (N): H 7.979 7.979 8.041 -0.062 RESID 6 (H): HA 4.692 4.692 4.311 0.381 RESID 6 (H): CA 56.068 56.068 57.215 -1.147 RESID 6 (H): CB 31.102 31.102 27.677 3.425 RESID 7 (T): N 115.462 115.462 112.746 2.716 RESID 7 (T): HA 4.312 4.312 4.336 -0.024 RESID 7 (T): CA 62.316 62.316 63.056 -0.740 RESID 7 (T): CB 69.849 69.849 69.190 0.659 RESID 7 (T): H 8.132 8.132 7.994 0.138 RESID 8 (T): N 115.752 115.752 112.322 3.430 RESID 8 (T): HA 4.164 4.164 4.118 0.046 RESID 8 (T): CA 58.419 58.419 59.373 -0.954 RESID 8 (T): CB 69.385 69.385 69.010 0.375 RESID 8 (T): H 7.981 7.981 7.125 0.856 RESID 9 (P): HA 3.952 3.952 4.094 -0.142 RESID 9 (P): CA 63.035 63.035 63.049 -0.014 RESID 9 (P): CB 30.659 30.659 30.833 -0.174 RESID 10 (W): N 111.703 111.703 115.071 -3.368 RESID 10 (W): HA 4.896 4.896 4.698 0.198 RESID 10 (W): CA 54.469 54.469 56.592 -2.123 RESID 10 (W): CB 31.246 31.246 29.109 2.137 RESID 10 (W): H 6.710 6.710 7.174 -0.464 RESID 11 (T): N 106.459 106.459 110.985 -4.526 RESID 11 (T): HA 3.893 3.893 4.168 -0.275 RESID 11 (T): CA 64.050 64.050 63.905 0.145 RESID 11 (T): CB 69.312 69.312 69.049 0.262 RESID 11 (T): H 7.197 7.197 7.424 -0.227 RESID 12 (N): N 116.465 116.465 119.396 -2.931 RESID 12 (N): HA 5.108 5.108 5.003 0.105 RESID 12 (N): CA 51.325 51.325 50.704 0.621 RESID 12 (N): CB 40.629 40.629 39.911 0.718 RESID 12 (N): H 7.285 7.285 7.297 -0.012 RESID 13 (P): HA 4.199 4.199 4.302 -0.103 RESID 13 (P): CA 65.511 65.511 66.000 -0.489 RESID 13 (P): CB 32.552 32.552 32.108 0.444 RESID 14 (G): N 109.155 109.155 105.622 3.533 RESID 14 (G): CA 47.154 47.154 47.053 0.101 RESID 14 (G): H 8.364 8.364 8.241 0.123 RESID 15 (L): N 124.654 124.654 123.298 1.356 RESID 15 (L): HA 4.337 4.337 4.201 0.136 RESID 15 (L): CA 57.547 57.547 56.811 0.736 RESID 15 (L): CB 41.670 41.670 41.653 0.017 RESID 15 (L): H 7.910 7.910 7.132 0.778 RESID 16 (A): N 121.271 121.271 121.961 -0.690 RESID 16 (A): HA 4.004 4.004 3.913 0.091 RESID 16 (A): CA 56.430 56.430 55.727 0.703 RESID 16 (A): CB 19.453 19.453 18.162 1.291 RESID 16 (A): H 8.440 8.440 8.682 -0.242 RESID 17 (E): N 117.125 117.125 119.638 -2.513 RESID 17 (E): HA 3.961 3.961 3.904 0.057 RESID 17 (E): CA 59.613 59.613 59.958 -0.345 RESID 17 (E): CB 30.002 30.002 29.674 0.328 RESID 17 (E): H 7.971 7.971 8.585 -0.614 RESID 18 (N): N 118.526 118.526 118.246 0.280 RESID 18 (N): HA 4.543 4.543 4.475 0.068 RESID 18 (N): CA 56.296 56.296 56.891 -0.595 RESID 18 (N): CB 38.322 38.322 38.645 -0.323 RESID 18 (N): H 8.071 8.071 8.116 -0.045 RESID 19 (F): N 122.197 122.197 123.142 -0.945 RESID 19 (F): HA 3.875 3.875 4.058 -0.183 RESID 19 (F): CA 62.300 62.300 61.831 0.469 RESID 19 (F): CB 39.499 39.499 38.926 0.573 RESID 19 (F): H 9.658 9.658 8.800 0.858 RESID 20 (M): N 118.488 118.488 118.032 0.456 RESID 20 (M): HA 4.432 4.432 3.955 0.477 RESID 20 (M): CA 57.732 57.732 57.519 0.213 RESID 20 (M): CB 31.999 31.999 31.221 0.778 RESID 20 (M): H 8.874 8.874 8.699 0.175 RESID 21 (N): N 118.434 118.434 119.501 -1.067 RESID 21 (N): HA 4.539 4.539 4.364 0.175 RESID 21 (N): CA 56.268 56.268 56.397 -0.129 RESID 21 (N): CB 37.986 37.986 38.530 -0.544 RESID 21 (N): H 8.468 8.468 8.806 -0.338 RESID 22 (S): N 116.181 116.181 116.103 0.078 RESID 22 (S): HA 4.193 4.193 4.144 0.049 RESID 22 (S): CA 62.195 62.195 62.049 0.146 RESID 22 (S): CB 62.997 62.997 63.074 -0.076 RESID 22 (S): H 7.936 7.936 8.006 -0.070 RESID 23 (F): N 125.045 125.045 124.435 0.610 RESID 23 (F): HA 4.014 4.014 4.029 -0.015 RESID 23 (F): CA 60.463 60.463 60.828 -0.365 RESID 23 (F): CB 38.969 38.969 39.003 -0.034 RESID 23 (F): H 9.054 9.054 8.404 0.650 RESID 24 (M): N 117.336 117.336 118.933 -1.597 RESID 24 (M): HA 4.029 4.029 3.651 0.378 RESID 24 (M): CA 56.117 56.117 58.471 -2.354 RESID 24 (M): CB 30.378 30.378 31.980 -1.602 RESID 24 (M): H 8.314 8.314 8.476 -0.162 RESID 25 (Q): N 120.286 120.286 117.968 2.318 RESID 25 (Q): HA 3.982 3.982 3.923 0.059 RESID 25 (Q): CA 59.206 59.206 58.374 0.832 RESID 25 (Q): CB 28.304 28.304 28.551 -0.247 RESID 25 (Q): H 8.044 8.044 7.740 0.304 RESID 26 (G): N 107.817 107.817 106.571 1.246 RESID 26 (G): CA 47.018 47.018 46.107 0.911 RESID 26 (G): H 8.101 8.101 7.676 0.425 RESID 27 (L): N 122.926 122.926 123.196 -0.270 RESID 27 (L): HA 3.786 3.786 3.983 -0.197 RESID 27 (L): CA 57.394 57.394 56.898 0.496 RESID 27 (L): CB 42.108 42.108 40.471 1.637 RESID 27 (L): H 8.391 8.391 8.338 0.053 RESID 28 (S): N 109.497 109.497 113.348 -3.851 RESID 28 (S): HA 4.150 4.150 4.191 -0.041 RESID 28 (S): CA 61.223 61.223 60.335 0.888 RESID 28 (S): CB 63.390 63.390 62.601 0.789 RESID 28 (S): H 7.519 7.519 7.917 -0.398 RESID 29 (S): N 114.590 114.590 115.221 -0.631 RESID 29 (S): HA 4.739 4.739 4.465 0.274 RESID 29 (S): CA 58.035 58.035 58.205 -0.170 RESID 29 (S): CB 64.626 64.626 64.176 0.450 RESID 29 (S): H 7.451 7.451 7.556 -0.105 RESID 30 (M): N 122.408 122.408 123.348 -0.940 RESID 30 (M): HA 4.946 4.946 4.786 0.160 RESID 30 (M): CA 53.633 53.633 53.577 0.056 RESID 30 (M): CB 32.300 32.300 32.261 0.039 RESID 30 (M): H 7.659 7.659 7.479 0.180 RESID 31 (P): HA 4.668 4.668 4.601 0.067 RESID 31 (P): CA 62.950 62.950 63.081 -0.131 RESID 31 (P): CB 32.812 32.812 32.747 0.065 RESID 32 (G): N 106.245 106.245 107.435 -1.190 RESID 32 (G): CA 45.791 45.791 44.698 1.093 RESID 32 (G): H 8.407 8.407 8.729 -0.322 RESID 33 (F): N 116.330 116.330 120.926 -4.596 RESID 33 (F): HA 5.157 5.157 4.841 0.316 RESID 33 (F): CA 56.933 56.933 57.723 -0.790 RESID 33 (F): CB 42.112 42.112 41.170 0.942 RESID 33 (F): H 7.865 7.865 7.456 0.409 RESID 34 (T): N 113.680 113.680 116.112 -2.432 RESID 34 (T): HA 4.544 4.544 4.655 -0.111 RESID 34 (T): CA 60.409 60.409 60.260 0.149 RESID 34 (T): CB 70.714 70.714 71.138 -0.424 RESID 34 (T): H 8.895 8.895 8.040 0.855 RESID 35 (A): N 123.074 123.074 126.160 -3.086 RESID 35 (A): HA 4.085 4.085 4.030 0.055 RESID 35 (A): CA 55.897 55.897 55.505 0.392 RESID 35 (A): CB 18.168 18.168 18.610 -0.442 RESID 35 (A): H 8.880 8.880 8.597 0.283 RESID 36 (S): N 112.915 112.915 113.799 -0.884 RESID 36 (S): HA 4.273 4.273 4.023 0.250 RESID 36 (S): CA 61.473 61.473 61.621 -0.148 RESID 36 (S): CB 62.441 62.441 62.871 -0.430 RESID 36 (S): H 8.413 8.413 8.628 -0.215 RESID 37 (Q): N 121.627 121.627 120.731 0.896 RESID 37 (Q): HA 4.276 4.276 4.171 0.105 RESID 37 (Q): CA 58.708 58.708 58.468 0.240 RESID 37 (Q): CB 29.193 29.193 29.069 0.124 RESID 37 (Q): H 7.639 7.639 7.634 0.005 RESID 38 (L): N 119.757 119.757 120.494 -0.737 RESID 38 (L): HA 3.827 3.827 3.894 -0.067 RESID 38 (L): CA 57.999 57.999 57.489 0.510 RESID 38 (L): CB 41.026 41.026 41.547 -0.521 RESID 38 (L): H 8.351 8.351 8.411 -0.060 RESID 39 (D): N 122.097 122.097 119.213 2.884 RESID 39 (D): HA 4.436 4.436 4.311 0.125 RESID 39 (D): CA 57.780 57.780 57.885 -0.105 RESID 39 (D): CB 40.372 40.372 40.825 -0.453 RESID 39 (D): H 7.962 7.962 8.399 -0.437 RESID 40 (D): N 122.033 122.033 119.068 2.965 RESID 40 (D): HA 4.490 4.490 4.499 -0.009 RESID 40 (D): CA 57.890 57.890 56.695 1.195 RESID 40 (D): CB 40.260 40.260 41.110 -0.850 RESID 40 (D): H 8.052 8.052 7.446 0.606 RESID 41 (M): N 121.130 121.130 119.276 1.854 RESID 41 (M): HA 4.191 4.191 4.049 0.142 RESID 41 (M): CA 57.798 57.798 59.838 -2.040 RESID 41 (M): CB 31.529 31.529 32.435 -0.906 RESID 41 (M): H 8.708 8.708 7.870 0.838 RESID 42 (S): N 116.303 116.303 114.641 1.662 RESID 42 (S): HA 4.301 4.301 4.105 0.196 RESID 42 (S): CA 62.145 62.145 62.181 -0.035 RESID 42 (S): CB 62.835 62.835 62.874 -0.039 RESID 42 (S): H 8.364 8.364 8.201 0.163 RESID 43 (T): N 119.136 119.136 119.067 0.069 RESID 43 (T): HA 4.051 4.051 4.055 -0.004 RESID 43 (T): CA 66.673 66.673 66.976 -0.303 RESID 43 (T): CB 68.635 68.635 68.662 -0.027 RESID 43 (T): H 7.944 7.944 7.354 0.590 RESID 44 (I): N 122.789 122.789 121.737 1.052 RESID 44 (I): HA 3.948 3.948 3.611 0.337 RESID 44 (I): CA 64.647 64.647 65.582 -0.935 RESID 44 (I): CB 38.047 38.047 37.382 0.665 RESID 44 (I): H 7.856 7.856 8.035 -0.179 RESID 45 (A): N 124.903 124.903 122.293 2.610 RESID 45 (A): HA 4.134 4.134 4.077 0.057 RESID 45 (A): CA 56.079 56.079 55.148 0.931 RESID 45 (A): CB 18.978 18.978 18.451 0.527 RESID 45 (A): H 8.868 8.868 8.446 0.422 RESID 46 (Q): N 116.435 116.435 116.993 -0.558 RESID 46 (Q): HA 4.064 4.064 4.068 -0.004 RESID 46 (Q): CA 58.973 58.973 58.479 0.494 RESID 46 (Q): CB 28.320 28.320 28.376 -0.056 RESID 46 (Q): H 8.253 8.253 7.976 0.277 RESID 47 (S): N 116.211 116.211 117.034 -0.823 RESID 47 (S): HA 4.249 4.249 4.254 -0.005 RESID 47 (S): CA 61.766 61.766 61.341 0.425 RESID 47 (S): CB 62.874 62.874 63.289 -0.416 RESID 47 (S): H 8.242 8.242 8.040 0.202 RESID 48 (M): N 122.179 122.179 120.940 1.239 RESID 48 (M): HA 4.109 4.109 4.047 0.062 RESID 48 (M): CA 57.695 57.695 57.793 -0.098 RESID 48 (M): CB 31.370 31.370 31.850 -0.480 RESID 48 (M): H 8.198 8.198 8.048 0.150 RESID 49 (V): N 118.918 118.918 118.767 0.151 RESID 49 (V): HA 3.279 3.279 3.525 -0.246 RESID 49 (V): CA 67.937 67.937 66.694 1.243 RESID 49 (V): CB 31.553 31.553 31.284 0.269 RESID 49 (V): H 7.791 7.791 7.582 0.209 RESID 50 (Q): N 118.407 118.407 119.088 -0.681 RESID 50 (Q): HA 4.092 4.092 3.961 0.131 RESID 50 (Q): CA 59.126 59.126 59.259 -0.133 RESID 50 (Q): CB 28.203 28.203 28.448 -0.245 RESID 50 (Q): H 8.206 8.206 7.739 0.467 RESID 51 (S): N 117.680 117.680 114.753 2.927 RESID 51 (S): HA 4.209 4.209 4.200 0.009 RESID 51 (S): CA 62.766 62.766 61.603 1.163 RESID 51 (S): CB 63.014 63.014 63.102 -0.088 RESID 51 (S): H 8.394 8.394 7.928 0.466 RESID 52 (I): N 123.233 123.233 119.703 3.530 RESID 52 (I): HA 3.563 3.563 3.913 -0.350 RESID 52 (I): CA 64.881 64.881 63.156 1.725 RESID 52 (I): CB 37.871 37.871 38.317 -0.446 RESID 52 (I): H 8.135 8.135 7.339 0.796 RESID 53 (Q): N 119.911 119.911 120.956 -1.045 RESID 53 (Q): HA 3.925 3.925 3.857 0.068 RESID 53 (Q): CA 59.571 59.571 59.490 0.081 RESID 53 (Q): CB 27.933 27.933 28.168 -0.235 RESID 53 (Q): H 8.600 8.600 8.573 0.027 RESID 54 (S): N 115.414 115.414 114.544 0.870 RESID 54 (S): HA 4.308 4.308 4.247 0.061 RESID 54 (S): CA 61.468 61.468 61.238 0.230 RESID 54 (S): CB 62.950 62.950 62.998 -0.048 RESID 54 (S): H 8.304 8.304 7.888 0.416 RESID 55 (L): N 121.576 121.576 123.246 -1.670 RESID 55 (L): HA 4.065 4.065 4.136 -0.071 RESID 55 (L): CA 57.713 57.713 57.495 0.218 RESID 55 (L): CB 42.353 42.353 41.878 0.475 RESID 55 (L): H 7.881 7.881 7.484 0.397 RESID 56 (A): N 121.244 121.244 120.444 0.800 RESID 56 (A): HA 4.232 4.232 4.212 0.020 RESID 56 (A): CA 54.401 54.401 54.038 0.363 RESID 56 (A): CB 18.262 18.262 18.443 -0.181 RESID 56 (A): H 8.007 8.007 8.542 -0.535 RESID 57 (A): N 121.370 121.370 122.107 -0.737 RESID 57 (A): HA 4.213 4.213 4.034 0.179 RESID 57 (A): CA 54.516 54.516 54.514 0.001 RESID 57 (A): CB 18.540 18.540 18.507 0.033 RESID 57 (A): H 8.026 8.026 7.832 0.194 RESID 58 (Q): N 114.464 114.464 117.136 -2.672 RESID 58 (Q): HA 4.344 4.344 4.236 0.108 RESID 58 (Q): CA 56.027 56.027 55.979 0.048 RESID 58 (Q): CB 29.687 29.687 29.495 0.192 RESID 58 (Q): H 7.759 7.759 7.829 -0.070 RESID 59 (G): N 108.318 108.318 108.280 0.038 RESID 59 (G): CA 46.136 46.136 44.890 1.246 RESID 59 (G): H 7.905 7.905 8.367 -0.462 RESID 60 (R): N 118.325 118.325 123.971 -5.646 RESID 60 (R): HA 4.526 4.526 4.396 0.130 RESID 60 (R): CA 55.728 55.728 55.637 0.091 RESID 60 (R): CB 31.690 31.690 29.624 2.066 RESID 60 (R): H 8.097 8.097 8.088 0.009 RESID 61 (T): N 116.640 116.640 121.695 -5.055 RESID 61 (T): HA 4.782 4.782 4.534 0.248 RESID 61 (T): CA 63.339 63.339 61.748 1.591 RESID 61 (T): CB 68.819 68.819 71.246 -2.427 RESID 61 (T): H 8.038 8.038 8.011 0.027 RESID 62 (S): N 119.882 119.882 122.850 -2.968 RESID 62 (S): HA 4.899 4.899 4.849 0.050 RESID 62 (S): CA 56.263 56.263 55.762 0.501 RESID 62 (S): CB 63.827 63.827 63.647 0.180 RESID 62 (S): H 7.792 7.792 8.508 -0.716 RESID 63 (P): HA 4.299 4.299 4.290 0.009 RESID 63 (P): CA 65.816 65.816 65.160 0.656 RESID 63 (P): CB 32.217 32.217 31.893 0.324 RESID 64 (N): HA 4.547 4.547 4.533 0.014 RESID 64 (N): CA 56.195 56.195 56.434 -0.239 RESID 64 (N): CB 38.070 38.070 37.808 0.262 RESID 65 (K): N 121.063 121.063 120.912 0.151 RESID 65 (K): HA 4.182 4.182 4.062 0.120 RESID 65 (K): CA 58.552 58.552 58.924 -0.372 RESID 65 (K): CB 32.707 32.707 32.037 0.670 RESID 65 (K): H 7.762 7.762 7.844 -0.082 RESID 66 (L): N 119.082 119.082 117.952 1.130 RESID 66 (L): HA 4.063 4.063 4.237 -0.174 RESID 66 (L): CA 57.998 57.998 57.993 0.005 RESID 66 (L): CB 41.461 41.461 40.957 0.504 RESID 66 (L): H 7.934 7.934 7.889 0.045 RESID 67 (Q): N 119.220 119.220 118.160 1.060 RESID 67 (Q): HA 4.207 4.207 4.297 -0.090 RESID 67 (Q): CA 59.087 59.087 58.809 0.278 RESID 67 (Q): CB 28.215 28.215 28.876 -0.661 RESID 67 (Q): H 8.201 8.201 7.426 0.775 RESID 68 (A): N 121.749 121.749 123.070 -1.321 RESID 68 (A): HA 4.179 4.179 4.123 0.056 RESID 68 (A): CA 55.275 55.275 54.996 0.279 RESID 68 (A): CB 18.105 18.105 18.494 -0.389 RESID 68 (A): H 7.739 7.739 8.300 -0.561 RESID 69 (L): N 120.591 120.591 117.299 3.292 RESID 69 (L): HA 3.995 3.995 3.866 0.129 RESID 69 (L): CA 57.974 57.974 57.267 0.707 RESID 69 (L): CB 41.338 41.338 41.352 -0.014 RESID 69 (L): H 7.888 7.888 8.553 -0.665 RESID 70 (N): N 119.586 119.586 117.529 2.057 RESID 70 (N): HA 4.531 4.531 5.288 -0.757 RESID 70 (N): CA 57.020 57.020 55.898 1.122 RESID 70 (N): CB 38.848 38.848 38.246 0.602 RESID 70 (N): H 8.356 8.356 7.664 0.692 RESID 71 (M): N 117.354 117.354 119.452 -2.098 RESID 71 (M): HA 4.271 4.271 4.394 -0.123 RESID 71 (M): CA 59.088 59.088 57.560 1.528 RESID 71 (M): CB 32.746 32.746 31.205 1.541 RESID 71 (M): H 8.207 8.207 7.796 0.411 RESID 72 (A): N 123.354 123.354 123.162 0.192 RESID 72 (A): HA 4.074 4.074 3.867 0.207 RESID 72 (A): CA 55.127 55.127 55.269 -0.142 RESID 72 (A): CB 18.157 18.157 18.245 -0.088 RESID 72 (A): H 8.075 8.075 7.664 0.411 RESID 73 (F): N 120.968 120.968 117.301 3.667 RESID 73 (F): HA 4.518 4.518 4.211 0.307 RESID 73 (F): CA 59.432 59.432 59.507 -0.075 RESID 73 (F): CB 39.597 39.597 37.991 1.606 RESID 73 (F): H 8.546 8.546 7.912 0.634 RESID 74 (A): N 119.865 119.865 122.506 -2.641 RESID 74 (A): HA 3.741 3.741 3.609 0.132 RESID 74 (A): CA 55.394 55.394 54.572 0.822 RESID 74 (A): CB 20.409 20.409 17.651 2.759 RESID 74 (A): H 8.593 8.593 7.335 1.258 RESID 75 (S): N 112.870 112.870 114.358 -1.488 RESID 75 (S): HA 3.581 3.581 4.120 -0.539 RESID 75 (S): CA 61.879 61.879 61.542 0.337 RESID 75 (S): CB 62.010 62.010 62.597 -0.587 RESID 75 (S): H 8.501 8.501 8.113 0.388 RESID 76 (S): N 118.492 118.492 118.497 -0.005 RESID 76 (S): HA 4.301 4.301 4.581 -0.280 RESID 76 (S): CA 62.748 62.748 62.130 0.619 RESID 76 (S): CB 63.013 63.013 63.106 -0.093 RESID 76 (S): H 8.152 8.152 8.078 0.074 RESID 77 (M): N 120.358 120.358 120.629 -0.271 RESID 77 (M): HA 3.999 3.999 4.248 -0.249 RESID 77 (M): CA 60.024 60.024 59.269 0.755 RESID 77 (M): CB 34.657 34.657 32.370 2.287 RESID 77 (M): H 8.130 8.130 8.136 -0.006 RESID 78 (A): N 121.547 121.547 122.873 -1.326 RESID 78 (A): HA 3.926 3.926 4.034 -0.108 RESID 78 (A): CA 55.596 55.596 55.537 0.059 RESID 78 (A): CB 20.399 20.399 17.779 2.620 RESID 78 (A): H 8.534 8.534 8.151 0.383 RESID 79 (E): N 116.654 116.654 119.182 -2.528 RESID 79 (E): HA 3.980 3.980 4.001 -0.021 RESID 79 (E): CA 59.402 59.402 59.540 -0.138 RESID 79 (E): CB 29.823 29.823 29.612 0.211 RESID 79 (E): H 7.557 7.557 7.620 -0.063 RESID 80 (I): N 118.293 118.293 120.853 -2.560 RESID 80 (I): HA 3.958 3.958 3.822 0.136 RESID 80 (I): CA 63.785 63.785 64.996 -1.211 RESID 80 (I): CB 38.307 38.307 37.953 0.354 RESID 80 (I): H 7.239 7.239 7.828 -0.589 RESID 81 (A): N 121.511 121.511 122.372 -0.861 RESID 81 (A): HA 3.960 3.960 3.971 -0.011 RESID 81 (A): CA 54.738 54.738 54.971 -0.233 RESID 81 (A): CB 17.957 17.957 18.580 -0.623 RESID 81 (A): H 8.595 8.595 8.658 -0.063 RESID 82 (A): N 116.183 116.183 117.232 -1.049 RESID 82 (A): HA 4.288 4.288 4.586 -0.298 RESID 82 (A): CA 52.601 52.601 50.443 2.158 RESID 82 (A): CB 19.394 19.394 19.137 0.257 RESID 82 (A): H 8.001 8.001 7.808 0.193 RESID 83 (S): N 113.212 113.212 116.449 -3.237 RESID 83 (S): HA 4.319 4.319 4.424 -0.105 RESID 83 (S): CA 59.243 59.243 58.093 1.150 RESID 83 (S): CB 63.971 63.971 64.050 -0.079 RESID 83 (S): H 7.391 7.391 7.511 -0.120 RESID 84 (E): N 123.385 123.385 125.402 -2.017 RESID 84 (E): HA 4.431 4.431 4.251 0.180 RESID 84 (E): CA 56.656 56.656 56.992 -0.336 RESID 84 (E): CB 30.576 30.576 29.630 0.947 RESID 84 (E): H 8.421 8.421 8.743 -0.322 RESID 85 (E): N 121.674 121.674 124.898 -3.224 RESID 85 (E): HA 4.274 4.274 4.508 -0.234 RESID 85 (E): CA 57.127 57.127 55.577 1.550 RESID 85 (E): CB 30.191 30.191 32.493 -2.302 RESID 85 (E): H 8.407 8.407 8.375 0.032 RESID 86 (G): N 110.617 110.617 109.609 1.008 RESID 86 (G): CA 45.724 45.724 45.548 0.176 RESID 86 (G): H 8.564 8.564 8.841 -0.277 RESID 87 (G): N 108.562 108.562 110.394 -1.832 RESID 87 (G): CA 45.466 45.466 44.929 0.537 RESID 87 (G): H 8.257 8.257 8.280 -0.023 RESID 88 (G): N 107.890 107.890 108.523 -0.633 RESID 88 (G): CA 44.884 44.884 43.999 0.884 RESID 88 (G): H 8.100 8.100 8.450 -0.350 RESID 89 (S): N 115.889 115.889 117.510 -1.621 RESID 89 (S): HA 4.594 4.594 4.234 0.360 RESID 89 (S): CA 57.382 57.382 58.522 -1.140 RESID 89 (S): CB 65.271 65.271 63.042 2.229 RESID 89 (S): H 8.474 8.474 7.825 0.648 RESID 90 (L): N 124.688 124.688 129.641 -4.953 RESID 90 (L): HA 4.124 4.124 4.044 0.080 RESID 90 (L): CA 58.560 58.560 57.167 1.393 RESID 90 (L): CB 41.418 41.418 42.123 -0.706 RESID 90 (L): H 8.867 8.867 8.668 0.199 RESID 91 (S): N 114.045 114.045 112.568 1.477 RESID 91 (S): CA 61.331 61.331 60.809 0.522 RESID 91 (S): CB 62.080 62.080 62.991 -0.911 RESID 91 (S): H 8.501 8.501 8.159 0.342 RESID 92 (T): N 121.036 121.036 115.991 5.045 RESID 92 (T): HA 4.006 4.006 4.641 -0.635 RESID 92 (T): CA 66.537 66.537 63.700 2.837 RESID 92 (T): CB 68.326 68.326 69.286 -0.960 RESID 92 (T): H 7.818 7.818 7.649 0.169 RESID 93 (K): N 120.426 120.426 121.862 -1.436 RESID 93 (K): HA 3.789 3.789 4.204 -0.415 RESID 93 (K): CA 61.114 61.114 58.854 2.260 RESID 93 (K): CB 33.469 33.469 32.175 1.294 RESID 93 (K): H 8.146 8.146 7.623 0.523 RESID 94 (T): N 111.775 111.775 111.709 0.066 RESID 94 (T): HA 3.933 3.933 4.335 -0.402 RESID 94 (T): CA 67.228 67.228 65.806 1.422 RESID 94 (T): CB 68.083 68.083 68.493 -0.410 RESID 94 (T): H 8.881 8.881 7.802 1.079 RESID 95 (S): N 119.066 119.066 118.149 0.917 RESID 95 (S): HA 4.397 4.397 4.206 0.191 RESID 95 (S): CA 62.060 62.060 61.765 0.295 RESID 95 (S): CB 62.693 62.693 62.780 -0.087 RESID 95 (S): H 8.134 8.134 8.196 -0.062 RESID 96 (S): N 121.588 121.588 119.296 2.292 RESID 96 (S): HA 4.462 4.462 4.348 0.114 RESID 96 (S): CA 62.623 62.623 61.523 1.100 RESID 96 (S): CB 62.866 62.866 63.197 -0.331 RESID 96 (S): H 8.642 8.642 7.662 0.980 RESID 97 (I): N 122.467 122.467 124.017 -1.550 RESID 97 (I): HA 3.797 3.797 3.826 -0.029 RESID 97 (I): CA 66.834 66.834 65.424 1.411 RESID 97 (I): CB 38.715 38.715 37.739 0.976 RESID 97 (I): H 8.482 8.482 7.511 0.971 RESID 98 (A): N 122.100 122.100 120.917 1.183 RESID 98 (A): HA 4.054 4.054 4.119 -0.065 RESID 98 (A): CA 56.228 56.228 55.563 0.665 RESID 98 (A): CB 18.417 18.417 18.155 0.262 RESID 98 (A): H 8.437 8.437 8.056 0.381 RESID 99 (S): N 115.737 115.737 115.536 0.201 RESID 99 (S): HA 4.366 4.366 4.307 0.059 RESID 99 (S): CA 62.029 62.029 62.049 -0.020 RESID 99 (S): CB 63.230 63.230 62.994 0.236 RESID 99 (S): H 8.658 8.658 7.590 1.068 RESID 100 (A): N 124.292 124.292 125.166 -0.874 RESID 100 (A): HA 4.245 4.245 3.932 0.313 RESID 100 (A): CA 55.391 55.391 55.254 0.137 RESID 100 (A): CB 18.492 18.492 18.220 0.272 RESID 100 (A): H 8.976 8.976 8.495 0.481 RESID 101 (M): N 119.143 119.143 117.728 1.415 RESID 101 (M): HA 4.054 4.054 3.974 0.080 RESID 101 (M): CA 61.026 61.026 59.757 1.269 RESID 101 (M): CB 34.483 34.483 32.779 1.704 RESID 101 (M): H 9.063 9.063 8.156 0.907 RESID 102 (S): N 116.778 116.778 115.810 0.968 RESID 102 (S): HA 4.363 4.363 4.401 -0.038 RESID 102 (S): CA 63.348 63.348 61.905 1.443 RESID 102 (S): CB 62.593 62.593 63.190 -0.597 RESID 102 (S): H 8.693 8.693 8.234 0.459 RESID 103 (N): N 117.982 117.982 119.865 -1.883 RESID 103 (N): HA 4.464 4.464 4.572 -0.108 RESID 103 (N): CA 56.662 56.662 55.743 0.919 RESID 103 (N): CB 38.517 38.517 38.420 0.097 RESID 103 (N): H 8.108 8.108 8.350 -0.242 RESID 104 (A): N 122.272 122.272 122.696 -0.424 RESID 104 (A): HA 4.240 4.240 3.960 0.280 RESID 104 (A): CA 54.843 54.843 54.968 -0.125 RESID 104 (A): CB 18.233 18.233 18.089 0.144 RESID 104 (A): H 7.892 7.892 7.860 0.032 RESID 105 (F): N 119.096 119.096 118.285 0.811 RESID 105 (F): HA 4.400 4.400 4.360 0.040 RESID 105 (F): CA 63.843 63.843 61.608 2.236 RESID 105 (F): CB 39.487 39.487 38.704 0.783 RESID 105 (F): H 8.580 8.580 8.556 0.024 RESID 106 (L): N 121.540 121.540 118.057 3.483 RESID 106 (L): HA 3.736 3.736 4.143 -0.407 RESID 106 (L): CA 59.156 59.156 57.689 1.467 RESID 106 (L): CB 41.335 41.335 41.542 -0.207 RESID 106 (L): H 8.226 8.226 7.503 0.723 RESID 107 (Q): N 114.603 114.603 116.416 -1.813 RESID 107 (Q): HA 4.190 4.190 4.298 -0.108 RESID 107 (Q): CA 57.418 57.418 58.058 -0.640 RESID 107 (Q): CB 29.491 29.491 28.609 0.882 RESID 107 (Q): H 8.132 8.132 8.015 0.117 RESID 108 (T): N 108.290 108.290 110.480 -2.190 RESID 108 (T): HA 4.518 4.518 4.541 -0.023 RESID 108 (T): CA 62.483 62.483 63.718 -1.235 RESID 108 (T): CB 70.390 70.390 70.187 0.203 RESID 108 (T): H 7.726 7.726 7.508 0.218 RESID 109 (T): N 113.407 113.407 114.202 -0.795 RESID 109 (T): HA 4.586 4.586 4.546 0.040 RESID 109 (T): CA 62.325 62.325 62.133 0.192 RESID 109 (T): CB 70.696 70.696 70.686 0.010 RESID 109 (T): H 8.907 8.907 8.185 0.722 RESID 110 (G): N 109.267 109.267 111.718 -2.451 RESID 110 (G): CA 45.568 45.568 45.612 -0.044 RESID 110 (G): H 8.361 8.361 8.508 -0.147 RESID 111 (V): N 119.375 119.375 120.037 -0.662 RESID 111 (V): HA 4.255 4.255 4.310 -0.055 RESID 111 (V): CA 60.882 60.882 60.674 0.208 RESID 111 (V): CB 35.436 35.436 34.082 1.354 RESID 111 (V): H 7.784 7.784 7.385 0.399 RESID 112 (V): N 125.327 125.327 125.530 -0.203 RESID 112 (V): HA 3.212 3.212 3.879 -0.667 RESID 112 (V): CA 64.479 64.479 60.748 3.731 RESID 112 (V): CB 32.696 32.696 33.255 -0.559 RESID 112 (V): H 8.747 8.747 8.094 0.653 RESID 113 (N): HA 4.502 4.502 4.639 -0.137 RESID 113 (N): CA 50.193 50.193 51.347 -1.154 RESID 113 (N): CB 37.122 37.122 38.385 -1.263 RESID 114 (Q): N 124.067 124.067 128.355 -4.288 RESID 114 (Q): HA 3.937 3.937 4.281 -0.344 RESID 114 (Q): CA 59.418 59.418 60.260 -0.842 RESID 114 (Q): CB 26.547 26.547 26.880 -0.333 RESID 114 (Q): H 8.394 8.394 8.544 -0.150 RESID 115 (P): HA 4.250 4.250 4.172 0.078 RESID 115 (P): CA 66.672 66.672 66.123 0.549 RESID 115 (P): CB 31.299 31.299 31.164 0.135 RESID 116 (F): N 117.820 117.820 119.016 -1.196 RESID 116 (F): HA 4.202 4.202 4.177 0.025 RESID 116 (F): CA 61.331 61.331 61.605 -0.274 RESID 116 (F): CB 39.519 39.519 39.174 0.345 RESID 116 (F): H 7.268 7.268 8.395 -1.127 RESID 117 (I): N 119.434 119.434 119.637 -0.203 RESID 117 (I): HA 3.534 3.534 3.441 0.093 RESID 117 (I): CA 65.747 65.747 65.251 0.496 RESID 117 (I): CB 38.195 38.195 37.600 0.595 RESID 117 (I): H 7.641 7.641 7.954 -0.313 RESID 118 (N): N 119.834 119.834 119.286 0.548 RESID 118 (N): HA 4.313 4.313 4.496 -0.183 RESID 118 (N): CA 55.701 55.701 55.778 -0.077 RESID 118 (N): CB 37.521 37.521 37.760 -0.239 RESID 118 (N): H 8.985 8.985 8.713 0.272 RESID 119 (E): N 121.164 121.164 121.301 -0.137 RESID 119 (E): HA 4.023 4.023 4.080 -0.057 RESID 119 (E): CA 59.637 59.637 59.091 0.546 RESID 119 (E): CB 29.716 29.716 29.323 0.393 RESID 119 (E): H 8.090 8.090 8.287 -0.197 RESID 120 (I): N 117.906 117.906 118.812 -0.906 RESID 120 (I): HA 3.754 3.754 3.660 0.094 RESID 120 (I): CA 62.968 62.968 64.180 -1.212 RESID 120 (I): CB 35.814 35.814 36.689 -0.875 RESID 120 (I): H 8.025 8.025 8.315 -0.290 RESID 121 (T): N 112.720 112.720 112.794 -0.074 RESID 121 (T): HA 3.767 3.767 3.984 -0.217 RESID 121 (T): CA 67.203 67.203 66.540 0.663 RESID 121 (T): CB 68.380 68.380 68.245 0.135 RESID 121 (T): H 8.665 8.665 8.428 0.237 RESID 122 (Q): N 123.165 123.165 120.646 2.519 RESID 122 (Q): HA 4.088 4.088 4.248 -0.160 RESID 122 (Q): CA 59.262 59.262 57.847 1.415 RESID 122 (Q): CB 28.161 28.161 28.257 -0.096 RESID 122 (Q): H 8.128 8.128 7.637 0.491 RESID 123 (L): N 120.702 120.702 122.462 -1.760 RESID 123 (L): HA 3.923 3.923 3.566 0.357 RESID 123 (L): CA 58.118 58.118 58.004 0.114 RESID 123 (L): CB 42.990 42.990 41.883 1.107 RESID 123 (L): H 8.173 8.173 8.166 0.007 RESID 124 (V): N 118.840 118.840 119.425 -0.585 RESID 124 (V): HA 3.615 3.615 3.815 -0.200 RESID 124 (V): CA 67.324 67.324 66.660 0.663 RESID 124 (V): CB 31.553 31.553 31.566 -0.013 RESID 124 (V): H 8.742 8.742 8.762 -0.020 RESID 125 (S): N 112.613 112.613 114.597 -1.984 RESID 125 (S): HA 4.050 4.050 4.140 -0.090 RESID 125 (S): CA 62.568 62.568 62.036 0.532 RESID 125 (S): CB 62.960 62.960 62.821 0.139 RESID 125 (S): H 7.883 7.883 7.658 0.225 RESID 126 (M): N 120.939 120.939 121.566 -0.627 RESID 126 (M): HA 4.052 4.052 4.096 -0.044 RESID 126 (M): CA 59.009 59.009 58.267 0.742 RESID 126 (M): CB 32.780 32.780 32.293 0.487 RESID 126 (M): H 8.091 8.091 7.480 0.611 RESID 127 (F): N 118.732 118.732 117.039 1.693 RESID 127 (F): HA 4.465 4.465 4.262 0.203 RESID 127 (F): CA 60.596 60.596 59.650 0.946 RESID 127 (F): CB 38.911 38.911 38.232 0.679 RESID 127 (F): H 8.755 8.755 8.094 0.661 RESID 128 (A): N 121.647 121.647 121.655 -0.008 RESID 128 (A): HA 4.217 4.217 4.117 0.100 RESID 128 (A): CA 54.504 54.504 54.038 0.466 RESID 128 (A): CB 19.557 19.557 18.877 0.680 RESID 128 (A): H 8.638 8.638 7.979 0.659 RESID 129 (Q): N 115.892 115.892 117.667 -1.775 RESID 129 (Q): HA 4.223 4.223 4.169 0.054 RESID 129 (Q): CA 57.240 57.240 58.024 -0.784 RESID 129 (Q): CB 29.377 29.377 29.612 -0.235 RESID 129 (Q): H 7.789 7.789 7.656 0.133 RESID 130 (A): N 122.349 122.349 120.036 2.313 RESID 130 (A): HA 4.271 4.271 4.104 0.167 RESID 130 (A): CA 53.907 53.907 53.140 0.767 RESID 130 (A): CB 18.985 18.985 17.012 1.973 RESID 130 (A): H 7.791 7.791 8.252 -0.461 RESID 131 (G): N 106.497 106.497 102.988 3.509 RESID 131 (G): CA 45.772 45.772 44.874 0.898 RESID 131 (G): H 8.157 8.157 8.573 -0.416 RESID 132 (M): N 119.229 119.229 119.621 -0.392 RESID 132 (M): HA 4.473 4.473 4.568 -0.095 RESID 132 (M): CA 55.973 55.973 54.781 1.192 RESID 132 (M): CB 33.129 33.129 34.605 -1.476 RESID 132 (M): H 7.929 7.929 7.909 0.020 RESID 133 (N): N 118.982 118.982 119.502 -0.520 RESID 133 (N): HA 4.741 4.741 4.752 -0.011 RESID 133 (N): CA 53.368 53.368 53.050 0.318 RESID 133 (N): CB 39.349 39.349 40.198 -0.849 RESID 133 (N): H 8.334 8.334 8.427 -0.093 RESID 134 (D): N 120.983 120.983 122.880 -1.897 RESID 134 (D): HA 4.643 4.643 4.737 -0.094 RESID 134 (D): CA 54.507 54.507 53.418 1.089 RESID 134 (D): CB 41.283 41.283 40.252 1.030 RESID 134 (D): H 8.282 8.282 8.504 -0.222 RESID 135 (V): N 119.922 119.922 119.367 0.555 RESID 135 (V): HA 4.197 4.197 4.474 -0.277 RESID 135 (V): CA 62.327 62.327 61.220 1.107 RESID 135 (V): CB 32.714 32.714 31.857 0.857 RESID 135 (V): H 8.080 8.080 7.939 0.141 RESID 136 (S): N 119.994 119.994 115.425 4.569 RESID 136 (S): HA 4.459 4.459 4.061 0.398 RESID 136 (S): CA 58.412 58.412 59.083 -0.671 RESID 136 (S): CB 64.068 64.068 62.322 1.746 RESID 136 (S): H 8.397 8.397 8.140 0.257 N HA C CA CB H RESID 4 (N): 2.076 ----- ----- 0.861 ----- -0.062 RESID 6 (H): ----- 0.381 ----- -1.147 3.425 ----- RESID 7 (T): 2.716 -0.024 ----- -0.740 0.659 0.138 RESID 8 (T): 3.430 0.046 ----- -0.954 0.375 0.856 RESID 9 (P): ----- -0.142 ----- -0.014 -0.174 ----- RESID 10 (W): -3.368 0.198 ----- -2.123 2.137 -0.464 RESID 11 (T): -4.526 -0.275 ----- 0.145 0.262 -0.227 RESID 12 (N): -2.931 0.105 ----- 0.621 0.718 -0.012 RESID 13 (P): ----- -0.103 ----- -0.489 0.444 ----- RESID 14 (G): 3.533 ----- ----- 0.101 ----- 0.123 RESID 15 (L): 1.356 0.136 ----- 0.736 0.017 0.778 RESID 16 (A): -0.690 0.091 ----- 0.703 1.291 -0.242 RESID 17 (E): -2.513 0.057 ----- -0.345 0.328 -0.614 RESID 18 (N): 0.280 0.068 ----- -0.595 -0.323 -0.045 RESID 19 (F): -0.945 -0.183 ----- 0.469 0.573 0.858 RESID 20 (M): 0.456 0.477 ----- 0.213 0.778 0.175 RESID 21 (N): -1.067 0.175 ----- -0.129 -0.544 -0.338 RESID 22 (S): 0.078 0.049 ----- 0.146 -0.076 -0.070 RESID 23 (F): 0.610 -0.015 ----- -0.365 -0.034 0.650 RESID 24 (M): -1.597 0.378 ----- -2.354 -1.602 -0.162 RESID 25 (Q): 2.318 0.059 ----- 0.832 -0.247 0.304 RESID 26 (G): 1.246 ----- ----- 0.911 ----- 0.425 RESID 27 (L): -0.270 -0.197 ----- 0.496 1.637 0.053 RESID 28 (S): -3.851 -0.041 ----- 0.888 0.789 -0.398 RESID 29 (S): -0.631 0.274 ----- -0.170 0.450 -0.105 RESID 30 (M): -0.940 0.160 ----- 0.056 0.039 0.180 RESID 31 (P): ----- 0.067 ----- -0.131 0.065 ----- RESID 32 (G): -1.190 ----- ----- 1.093 ----- -0.322 RESID 33 (F): -4.596 0.316 ----- -0.790 0.942 0.409 RESID 34 (T): -2.432 -0.111 ----- 0.149 -0.424 0.855 RESID 35 (A): -3.086 0.055 ----- 0.392 -0.442 0.283 RESID 36 (S): -0.884 0.250 ----- -0.148 -0.430 -0.215 RESID 37 (Q): 0.896 0.105 ----- 0.240 0.124 0.005 RESID 38 (L): -0.737 -0.067 ----- 0.510 -0.521 -0.060 RESID 39 (D): 2.884 0.125 ----- -0.105 -0.453 -0.437 RESID 40 (D): 2.965 -0.009 ----- 1.195 -0.850 0.606 RESID 41 (M): 1.854 0.142 ----- -2.040 -0.906 0.838 RESID 42 (S): 1.662 0.196 ----- -0.035 -0.039 0.163 RESID 43 (T): 0.069 -0.004 ----- -0.303 -0.027 0.590 RESID 44 (I): 1.052 0.337 ----- -0.935 0.665 -0.179 RESID 45 (A): 2.610 0.057 ----- 0.931 0.527 0.422 RESID 46 (Q): -0.558 -0.004 ----- 0.494 -0.056 0.277 RESID 47 (S): -0.823 -0.005 ----- 0.425 -0.416 0.202 RESID 48 (M): 1.239 0.062 ----- -0.098 -0.480 0.150 RESID 49 (V): 0.151 -0.246 ----- 1.243 0.269 0.209 RESID 50 (Q): -0.681 0.131 ----- -0.133 -0.245 0.467 RESID 51 (S): 2.927 0.009 ----- 1.163 -0.088 0.466 RESID 52 (I): 3.530 -0.350 ----- 1.725 -0.446 0.796 RESID 53 (Q): -1.045 0.068 ----- 0.081 -0.235 0.027 RESID 54 (S): 0.870 0.061 ----- 0.230 -0.048 0.416 RESID 55 (L): -1.670 -0.071 ----- 0.218 0.475 0.397 RESID 56 (A): 0.800 0.020 ----- 0.363 -0.181 -0.535 RESID 57 (A): -0.737 0.179 ----- 0.001 0.033 0.194 RESID 58 (Q): -2.672 0.108 ----- 0.048 0.192 -0.070 RESID 59 (G): 0.038 ----- ----- 1.246 ----- -0.462 RESID 60 (R): -5.646 0.130 ----- 0.091 2.066 0.009 RESID 61 (T): -5.055 0.248 ----- 1.591 -2.427 0.027 RESID 62 (S): -2.968 0.050 ----- 0.501 0.180 -0.716 RESID 63 (P): ----- 0.009 ----- 0.656 0.324 ----- RESID 64 (N): ----- 0.014 ----- -0.239 0.262 ----- RESID 65 (K): 0.151 0.120 ----- -0.372 0.670 -0.082 RESID 66 (L): 1.130 -0.174 ----- 0.005 0.504 0.045 RESID 67 (Q): 1.060 -0.090 ----- 0.278 -0.661 0.775 RESID 68 (A): -1.321 0.056 ----- 0.279 -0.389 -0.561 RESID 69 (L): 3.292 0.129 ----- 0.707 -0.014 -0.665 RESID 70 (N): 2.057 -0.757 ----- 1.122 0.602 0.692 RESID 71 (M): -2.098 -0.123 ----- 1.528 1.541 0.411 RESID 72 (A): 0.192 0.207 ----- -0.142 -0.088 0.411 RESID 73 (F): 3.667 0.307 ----- -0.075 1.606 0.634 RESID 74 (A): -2.641 0.132 ----- 0.822 2.759 1.258 RESID 75 (S): -1.488 -0.539 ----- 0.337 -0.587 0.388 RESID 76 (S): -0.005 -0.280 ----- 0.619 -0.093 0.074 RESID 77 (M): -0.271 -0.249 ----- 0.755 2.287 -0.006 RESID 78 (A): -1.326 -0.108 ----- 0.059 2.620 0.383 RESID 79 (E): -2.528 -0.021 ----- -0.138 0.211 -0.063 RESID 80 (I): -2.560 0.136 ----- -1.211 0.354 -0.589 RESID 81 (A): -0.861 -0.011 ----- -0.233 -0.623 -0.063 RESID 82 (A): -1.049 -0.298 ----- 2.158 0.257 0.193 RESID 83 (S): -3.237 -0.105 ----- 1.150 -0.079 -0.120 RESID 84 (E): -2.017 0.180 ----- -0.336 0.947 -0.322 RESID 85 (E): -3.224 -0.234 ----- 1.550 -2.302 0.032 RESID 86 (G): 1.008 ----- ----- 0.176 ----- -0.277 RESID 87 (G): -1.832 ----- ----- 0.537 ----- -0.023 RESID 88 (G): -0.633 ----- ----- 0.884 ----- -0.350 RESID 89 (S): -1.621 0.360 ----- -1.140 2.229 0.648 RESID 90 (L): -4.953 0.080 ----- 1.393 -0.706 0.199 RESID 91 (S): 1.477 ----- ----- 0.522 -0.911 0.342 RESID 92 (T): 5.045 -0.635 ----- 2.837 -0.960 0.169 RESID 93 (K): -1.436 -0.415 ----- 2.260 1.294 0.523 RESID 94 (T): 0.066 -0.402 ----- 1.422 -0.410 1.079 RESID 95 (S): 0.917 0.191 ----- 0.295 -0.087 -0.062 RESID 96 (S): 2.292 0.114 ----- 1.100 -0.331 0.980 RESID 97 (I): -1.550 -0.029 ----- 1.411 0.976 0.971 RESID 98 (A): 1.183 -0.065 ----- 0.665 0.262 0.381 RESID 99 (S): 0.201 0.059 ----- -0.020 0.236 1.068 RESID 100 (A): -0.874 0.313 ----- 0.137 0.272 0.481 RESID 101 (M): 1.415 0.080 ----- 1.269 1.704 0.907 RESID 102 (S): 0.968 -0.038 ----- 1.443 -0.597 0.459 RESID 103 (N): -1.883 -0.108 ----- 0.919 0.097 -0.242 RESID 104 (A): -0.424 0.280 ----- -0.125 0.144 0.032 RESID 105 (F): 0.811 0.040 ----- 2.236 0.783 0.024 RESID 106 (L): 3.483 -0.407 ----- 1.467 -0.207 0.723 RESID 107 (Q): -1.813 -0.108 ----- -0.640 0.882 0.117 RESID 108 (T): -2.190 -0.023 ----- -1.235 0.203 0.218 RESID 109 (T): -0.795 0.040 ----- 0.192 0.010 0.722 RESID 110 (G): -2.451 ----- ----- -0.044 ----- -0.147 RESID 111 (V): -0.662 -0.055 ----- 0.208 1.354 0.399 RESID 112 (V): -0.203 -0.667 ----- 3.731 -0.559 0.653 RESID 113 (N): ----- -0.137 ----- -1.154 -1.263 ----- RESID 114 (Q): -4.288 -0.344 ----- -0.842 -0.333 -0.150 RESID 115 (P): ----- 0.078 ----- 0.549 0.135 ----- RESID 116 (F): -1.196 0.025 ----- -0.274 0.345 -1.127 RESID 117 (I): -0.203 0.093 ----- 0.496 0.595 -0.313 RESID 118 (N): 0.548 -0.183 ----- -0.077 -0.239 0.272 RESID 119 (E): -0.137 -0.057 ----- 0.546 0.393 -0.197 RESID 120 (I): -0.906 0.094 ----- -1.212 -0.875 -0.290 RESID 121 (T): -0.074 -0.217 ----- 0.663 0.135 0.237 RESID 122 (Q): 2.519 -0.160 ----- 1.415 -0.096 0.491 RESID 123 (L): -1.760 0.357 ----- 0.114 1.107 0.007 RESID 124 (V): -0.585 -0.200 ----- 0.663 -0.013 -0.020 RESID 125 (S): -1.984 -0.090 ----- 0.532 0.139 0.225 RESID 126 (M): -0.627 -0.044 ----- 0.742 0.487 0.611 RESID 127 (F): 1.693 0.203 ----- 0.946 0.679 0.661 RESID 128 (A): -0.008 0.100 ----- 0.466 0.680 0.659 RESID 129 (Q): -1.775 0.054 ----- -0.784 -0.235 0.133 RESID 130 (A): 2.313 0.167 ----- 0.767 1.973 -0.461 RESID 131 (G): 3.509 ----- ----- 0.898 ----- -0.416 RESID 132 (M): -0.392 -0.095 ----- 1.192 -1.476 0.020 RESID 133 (N): -0.520 -0.011 ----- 0.318 -0.849 -0.093 RESID 134 (D): -1.897 -0.094 ----- 1.089 1.030 -0.222 RESID 135 (V): 0.555 -0.277 ----- 1.107 0.857 0.141 RESID 136 (S): 4.569 0.398 ----- -0.671 1.746 0.257 DATA CS_STAT_INFO N RMS: 2.138 ppm Count: 124 Average Difference: 0.279 +/- 2.128 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 139 Average Difference: -0.031 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 133 Average Difference: -0.342 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 122 Average Difference: -0.233 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 124 Average Difference: -0.160 +/- 0.437 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.431 0.839 RESID 4 (N): N 124.122 124.122 117.988 6.134 RESID 4 (N): CA 54.827 54.827 52.551 2.276 RESID 4 (N): H 7.979 7.979 8.414 -0.435 RESID 6 (H): HA 4.692 4.692 4.701 -0.009 RESID 6 (H): CA 56.068 56.068 55.058 1.010 RESID 6 (H): CB 31.102 31.102 28.346 2.756 RESID 7 (T): N 115.462 115.462 113.467 1.995 RESID 7 (T): HA 4.312 4.312 4.500 -0.188 RESID 7 (T): CA 62.316 62.316 60.751 1.565 RESID 7 (T): CB 69.849 69.849 70.651 -0.802 RESID 7 (T): H 8.132 8.132 7.512 0.620 RESID 8 (T): N 115.752 115.752 110.756 4.996 RESID 8 (T): HA 4.164 4.164 4.346 -0.182 RESID 8 (T): CA 58.419 58.419 57.252 1.167 RESID 8 (T): CB 69.385 69.385 70.055 -0.670 RESID 8 (T): H 7.981 7.981 7.851 0.130 RESID 9 (P): HA 3.952 3.952 3.933 0.019 RESID 9 (P): CA 63.035 63.035 63.805 -0.770 RESID 9 (P): CB 30.659 30.659 30.532 0.127 RESID 10 (W): N 111.703 111.703 114.629 -2.926 RESID 10 (W): HA 4.896 4.896 4.668 0.228 RESID 10 (W): CA 54.469 54.469 55.932 -1.463 RESID 10 (W): CB 31.246 31.246 28.932 2.314 RESID 10 (W): H 6.710 6.710 6.950 -0.240 RESID 11 (T): N 106.459 106.459 110.018 -3.559 RESID 11 (T): HA 3.893 3.893 4.164 -0.271 RESID 11 (T): CA 64.050 64.050 63.657 0.393 RESID 11 (T): CB 69.312 69.312 69.053 0.259 RESID 11 (T): H 7.197 7.197 7.487 -0.290 RESID 12 (N): N 116.465 116.465 119.727 -3.262 RESID 12 (N): HA 5.108 5.108 5.179 -0.071 RESID 12 (N): CA 51.325 51.325 50.552 0.773 RESID 12 (N): CB 40.629 40.629 40.712 -0.083 RESID 12 (N): H 7.285 7.285 7.441 -0.156 RESID 13 (P): HA 4.199 4.199 4.331 -0.132 RESID 13 (P): CA 65.511 65.511 65.703 -0.192 RESID 13 (P): CB 32.552 32.552 32.101 0.451 RESID 14 (G): N 109.155 109.155 105.568 3.587 RESID 14 (G): CA 47.154 47.154 46.796 0.358 RESID 14 (G): H 8.364 8.364 8.493 -0.129 RESID 15 (L): N 124.654 124.654 123.316 1.338 RESID 15 (L): HA 4.337 4.337 3.885 0.452 RESID 15 (L): CA 57.547 57.547 57.673 -0.126 RESID 15 (L): CB 41.670 41.670 41.605 0.065 RESID 15 (L): H 7.910 7.910 7.876 0.034 RESID 16 (A): N 121.271 121.271 122.009 -0.738 RESID 16 (A): HA 4.004 4.004 4.090 -0.086 RESID 16 (A): CA 56.430 56.430 55.669 0.761 RESID 16 (A): CB 19.453 19.453 18.130 1.323 RESID 16 (A): H 8.440 8.440 8.605 -0.165 RESID 17 (E): N 117.125 117.125 119.684 -2.559 RESID 17 (E): HA 3.961 3.961 4.061 -0.100 RESID 17 (E): CA 59.613 59.613 59.617 -0.005 RESID 17 (E): CB 30.002 30.002 29.515 0.487 RESID 17 (E): H 7.971 7.971 7.851 0.120 RESID 18 (N): N 118.526 118.526 118.164 0.362 RESID 18 (N): HA 4.543 4.543 4.505 0.038 RESID 18 (N): CA 56.296 56.296 56.981 -0.685 RESID 18 (N): CB 38.322 38.322 38.645 -0.323 RESID 18 (N): H 8.071 8.071 8.397 -0.326 RESID 19 (F): N 122.197 122.197 123.322 -1.125 RESID 19 (F): HA 3.875 3.875 4.266 -0.391 RESID 19 (F): CA 62.300 62.300 61.844 0.456 RESID 19 (F): CB 39.499 39.499 39.195 0.304 RESID 19 (F): H 9.658 9.658 8.991 0.667 RESID 20 (M): N 118.488 118.488 118.262 0.226 RESID 20 (M): HA 4.432 4.432 4.006 0.426 RESID 20 (M): CA 57.732 57.732 57.613 0.119 RESID 20 (M): CB 31.999 31.999 31.214 0.785 RESID 20 (M): H 8.874 8.874 8.585 0.289 RESID 21 (N): N 118.434 118.434 118.821 -0.387 RESID 21 (N): HA 4.539 4.539 4.442 0.097 RESID 21 (N): CA 56.268 56.268 56.935 -0.667 RESID 21 (N): CB 37.986 37.986 38.717 -0.731 RESID 21 (N): H 8.468 8.468 8.602 -0.134 RESID 22 (S): N 116.181 116.181 115.907 0.274 RESID 22 (S): HA 4.193 4.193 4.204 -0.011 RESID 22 (S): CA 62.195 62.195 61.927 0.268 RESID 22 (S): CB 62.997 62.997 63.111 -0.114 RESID 22 (S): H 7.936 7.936 8.215 -0.279 RESID 23 (F): N 125.045 125.045 124.379 0.666 RESID 23 (F): HA 4.014 4.014 4.127 -0.113 RESID 23 (F): CA 60.463 60.463 61.351 -0.888 RESID 23 (F): CB 38.969 38.969 38.922 0.047 RESID 23 (F): H 9.054 9.054 8.161 0.893 RESID 24 (M): N 117.336 117.336 117.755 -0.419 RESID 24 (M): HA 4.029 4.029 3.819 0.210 RESID 24 (M): CA 56.117 56.117 58.289 -2.172 RESID 24 (M): CB 30.378 30.378 31.525 -1.147 RESID 24 (M): H 8.314 8.314 8.819 -0.505 RESID 25 (Q): N 120.286 120.286 118.766 1.520 RESID 25 (Q): HA 3.982 3.982 4.051 -0.069 RESID 25 (Q): CA 59.206 59.206 59.003 0.203 RESID 25 (Q): CB 28.304 28.304 28.141 0.163 RESID 25 (Q): H 8.044 8.044 8.474 -0.430 RESID 26 (G): N 107.817 107.817 107.347 0.470 RESID 26 (G): CA 47.018 47.018 46.404 0.614 RESID 26 (G): H 8.101 8.101 7.903 0.198 RESID 27 (L): N 122.926 122.926 122.821 0.105 RESID 27 (L): HA 3.786 3.786 3.963 -0.177 RESID 27 (L): CA 57.394 57.394 56.985 0.409 RESID 27 (L): CB 42.108 42.108 41.346 0.762 RESID 27 (L): H 8.391 8.391 8.239 0.152 RESID 28 (S): N 109.497 109.497 112.712 -3.215 RESID 28 (S): HA 4.150 4.150 4.184 -0.034 RESID 28 (S): CA 61.223 61.223 60.926 0.297 RESID 28 (S): CB 63.390 63.390 62.986 0.404 RESID 28 (S): H 7.519 7.519 7.676 -0.157 RESID 29 (S): N 114.590 114.590 115.015 -0.425 RESID 29 (S): HA 4.739 4.739 4.435 0.304 RESID 29 (S): CA 58.035 58.035 58.586 -0.551 RESID 29 (S): CB 64.626 64.626 63.829 0.797 RESID 29 (S): H 7.451 7.451 7.588 -0.137 RESID 30 (M): N 122.408 122.408 122.471 -0.063 RESID 30 (M): HA 4.946 4.946 4.828 0.118 RESID 30 (M): CA 53.633 53.633 53.223 0.410 RESID 30 (M): CB 32.300 32.300 32.350 -0.050 RESID 30 (M): H 7.659 7.659 7.481 0.178 RESID 31 (P): HA 4.668 4.668 4.617 0.051 RESID 31 (P): CA 62.950 62.950 62.951 -0.001 RESID 31 (P): CB 32.812 32.812 32.968 -0.155 RESID 32 (G): N 106.245 106.245 107.451 -1.206 RESID 32 (G): CA 45.791 45.791 44.765 1.026 RESID 32 (G): H 8.407 8.407 8.583 -0.176 RESID 33 (F): N 116.330 116.330 118.713 -2.383 RESID 33 (F): HA 5.157 5.157 5.010 0.147 RESID 33 (F): CA 56.933 56.933 57.284 -0.351 RESID 33 (F): CB 42.112 42.112 41.916 0.196 RESID 33 (F): H 7.865 7.865 7.795 0.070 RESID 34 (T): N 113.680 113.680 113.996 -0.316 RESID 34 (T): HA 4.544 4.544 4.728 -0.184 RESID 34 (T): CA 60.409 60.409 61.158 -0.750 RESID 34 (T): CB 70.714 70.714 72.274 -1.560 RESID 34 (T): H 8.895 8.895 8.251 0.644 RESID 35 (A): N 123.074 123.074 125.541 -2.467 RESID 35 (A): HA 4.085 4.085 4.100 -0.015 RESID 35 (A): CA 55.897 55.897 55.034 0.863 RESID 35 (A): CB 18.168 18.168 18.666 -0.498 RESID 35 (A): H 8.880 8.880 8.727 0.153 RESID 36 (S): N 112.915 112.915 113.972 -1.057 RESID 36 (S): HA 4.273 4.273 4.041 0.232 RESID 36 (S): CA 61.473 61.473 61.943 -0.470 RESID 36 (S): CB 62.441 62.441 62.877 -0.436 RESID 36 (S): H 8.413 8.413 8.541 -0.128 RESID 37 (Q): N 121.627 121.627 120.702 0.925 RESID 37 (Q): HA 4.276 4.276 4.205 0.071 RESID 37 (Q): CA 58.708 58.708 58.540 0.168 RESID 37 (Q): CB 29.193 29.193 28.576 0.617 RESID 37 (Q): H 7.639 7.639 7.746 -0.107 RESID 38 (L): N 119.757 119.757 120.399 -0.642 RESID 38 (L): HA 3.827 3.827 3.907 -0.080 RESID 38 (L): CA 57.999 57.999 57.271 0.728 RESID 38 (L): CB 41.026 41.026 41.546 -0.520 RESID 38 (L): H 8.351 8.351 8.034 0.317 RESID 39 (D): N 122.097 122.097 119.467 2.630 RESID 39 (D): HA 4.436 4.436 4.321 0.115 RESID 39 (D): CA 57.780 57.780 57.568 0.212 RESID 39 (D): CB 40.372 40.372 41.010 -0.638 RESID 39 (D): H 7.962 7.962 8.030 -0.068 RESID 40 (D): N 122.033 122.033 119.079 2.954 RESID 40 (D): HA 4.490 4.490 4.490 -0.000 RESID 40 (D): CA 57.890 57.890 56.515 1.375 RESID 40 (D): CB 40.260 40.260 41.149 -0.889 RESID 40 (D): H 8.052 8.052 7.493 0.559 RESID 41 (M): N 121.130 121.130 118.908 2.222 RESID 41 (M): HA 4.191 4.191 4.241 -0.050 RESID 41 (M): CA 57.798 57.798 59.156 -1.358 RESID 41 (M): CB 31.529 31.529 32.454 -0.925 RESID 41 (M): H 8.708 8.708 7.794 0.914 RESID 42 (S): N 116.303 116.303 114.479 1.824 RESID 42 (S): HA 4.301 4.301 4.217 0.084 RESID 42 (S): CA 62.145 62.145 61.545 0.600 RESID 42 (S): CB 62.835 62.835 62.825 0.010 RESID 42 (S): H 8.364 8.364 7.758 0.606 RESID 43 (T): N 119.136 119.136 118.427 0.709 RESID 43 (T): HA 4.051 4.051 4.162 -0.111 RESID 43 (T): CA 66.673 66.673 66.686 -0.013 RESID 43 (T): CB 68.635 68.635 68.650 -0.015 RESID 43 (T): H 7.944 7.944 7.736 0.208 RESID 44 (I): N 122.789 122.789 121.635 1.154 RESID 44 (I): HA 3.948 3.948 3.721 0.227 RESID 44 (I): CA 64.647 64.647 65.396 -0.749 RESID 44 (I): CB 38.047 38.047 37.237 0.810 RESID 44 (I): H 7.856 7.856 7.435 0.421 RESID 45 (A): N 124.903 124.903 120.985 3.918 RESID 45 (A): HA 4.134 4.134 4.173 -0.039 RESID 45 (A): CA 56.079 56.079 54.815 1.264 RESID 45 (A): CB 18.978 18.978 18.387 0.591 RESID 45 (A): H 8.868 8.868 8.165 0.703 RESID 46 (Q): N 116.435 116.435 117.302 -0.867 RESID 46 (Q): HA 4.064 4.064 4.270 -0.206 RESID 46 (Q): CA 58.973 58.973 58.034 0.939 RESID 46 (Q): CB 28.320 28.320 29.371 -1.051 RESID 46 (Q): H 8.253 8.253 7.445 0.808 RESID 47 (S): N 116.211 116.211 116.703 -0.492 RESID 47 (S): HA 4.249 4.249 4.140 0.109 RESID 47 (S): CA 61.766 61.766 61.911 -0.145 RESID 47 (S): CB 62.874 62.874 63.048 -0.174 RESID 47 (S): H 8.242 8.242 8.542 -0.300 RESID 48 (M): N 122.179 122.179 119.424 2.755 RESID 48 (M): HA 4.109 4.109 4.035 0.074 RESID 48 (M): CA 57.695 57.695 58.049 -0.354 RESID 48 (M): CB 31.370 31.370 31.628 -0.258 RESID 48 (M): H 8.198 8.198 7.781 0.417 RESID 49 (V): N 118.918 118.918 119.314 -0.396 RESID 49 (V): HA 3.279 3.279 3.612 -0.333 RESID 49 (V): CA 67.937 67.937 66.363 1.574 RESID 49 (V): CB 31.553 31.553 31.427 0.126 RESID 49 (V): H 7.791 7.791 7.492 0.299 RESID 50 (Q): N 118.407 118.407 119.021 -0.614 RESID 50 (Q): HA 4.092 4.092 4.015 0.077 RESID 50 (Q): CA 59.126 59.126 58.632 0.494 RESID 50 (Q): CB 28.203 28.203 27.874 0.329 RESID 50 (Q): H 8.206 8.206 7.940 0.266 RESID 51 (S): N 117.680 117.680 116.804 0.876 RESID 51 (S): HA 4.209 4.209 4.162 0.047 RESID 51 (S): CA 62.766 62.766 61.649 1.117 RESID 51 (S): CB 63.014 63.014 62.950 0.064 RESID 51 (S): H 8.394 8.394 8.162 0.232 RESID 52 (I): N 123.233 123.233 122.152 1.081 RESID 52 (I): HA 3.563 3.563 3.687 -0.124 RESID 52 (I): CA 64.881 64.881 64.947 -0.066 RESID 52 (I): CB 37.871 37.871 37.454 0.417 RESID 52 (I): H 8.135 8.135 7.654 0.481 RESID 53 (Q): N 119.911 119.911 120.398 -0.487 RESID 53 (Q): HA 3.925 3.925 3.991 -0.066 RESID 53 (Q): CA 59.571 59.571 59.049 0.522 RESID 53 (Q): CB 27.933 27.933 28.010 -0.077 RESID 53 (Q): H 8.600 8.600 8.496 0.104 RESID 54 (S): N 115.414 115.414 115.563 -0.149 RESID 54 (S): HA 4.308 4.308 4.198 0.110 RESID 54 (S): CA 61.468 61.468 61.668 -0.200 RESID 54 (S): CB 62.950 62.950 62.898 0.053 RESID 54 (S): H 8.304 8.304 8.337 -0.033 RESID 55 (L): N 121.576 121.576 123.375 -1.799 RESID 55 (L): HA 4.065 4.065 4.153 -0.088 RESID 55 (L): CA 57.713 57.713 57.276 0.438 RESID 55 (L): CB 42.353 42.353 41.569 0.784 RESID 55 (L): H 7.881 7.881 7.524 0.357 RESID 56 (A): N 121.244 121.244 120.360 0.884 RESID 56 (A): HA 4.232 4.232 4.150 0.082 RESID 56 (A): CA 54.401 54.401 54.216 0.185 RESID 56 (A): CB 18.262 18.262 18.401 -0.139 RESID 56 (A): H 8.007 8.007 8.465 -0.458 RESID 57 (A): N 121.370 121.370 121.435 -0.065 RESID 57 (A): HA 4.213 4.213 4.100 0.113 RESID 57 (A): CA 54.516 54.516 54.319 0.197 RESID 57 (A): CB 18.540 18.540 18.614 -0.074 RESID 57 (A): H 8.026 8.026 7.702 0.324 RESID 58 (Q): N 114.464 114.464 116.917 -2.453 RESID 58 (Q): HA 4.344 4.344 4.199 0.145 RESID 58 (Q): CA 56.027 56.027 56.269 -0.242 RESID 58 (Q): CB 29.687 29.687 29.367 0.320 RESID 58 (Q): H 7.759 7.759 7.837 -0.078 RESID 59 (G): N 108.318 108.318 109.613 -1.295 RESID 59 (G): CA 46.136 46.136 44.795 1.341 RESID 59 (G): H 7.905 7.905 8.450 -0.545 RESID 60 (R): N 118.325 118.325 125.482 -7.157 RESID 60 (R): HA 4.526 4.526 4.318 0.208 RESID 60 (R): CA 55.728 55.728 57.018 -1.290 RESID 60 (R): CB 31.690 31.690 30.000 1.690 RESID 60 (R): H 8.097 8.097 8.013 0.084 RESID 61 (T): N 116.640 116.640 120.090 -3.450 RESID 61 (T): HA 4.782 4.782 4.451 0.331 RESID 61 (T): CA 63.339 63.339 61.836 1.504 RESID 61 (T): CB 68.819 68.819 70.347 -1.528 RESID 61 (T): H 8.038 8.038 8.389 -0.351 RESID 62 (S): N 119.882 119.882 115.682 4.200 RESID 62 (S): HA 4.899 4.899 4.376 0.523 RESID 62 (S): CA 56.263 56.263 58.600 -2.337 RESID 62 (S): CB 63.827 63.827 63.206 0.621 RESID 62 (S): H 7.792 7.792 8.211 -0.419 RESID 63 (P): HA 4.299 4.299 4.236 0.063 RESID 63 (P): CA 65.816 65.816 65.344 0.472 RESID 63 (P): CB 32.217 32.217 31.909 0.308 RESID 64 (N): HA 4.547 4.547 4.548 -0.001 RESID 64 (N): CA 56.195 56.195 55.864 0.332 RESID 64 (N): CB 38.070 38.070 37.950 0.120 RESID 65 (K): N 121.063 121.063 119.746 1.317 RESID 65 (K): HA 4.182 4.182 4.178 0.004 RESID 65 (K): CA 58.552 58.552 58.439 0.113 RESID 65 (K): CB 32.707 32.707 32.320 0.387 RESID 65 (K): H 7.762 7.762 8.044 -0.282 RESID 66 (L): N 119.082 119.082 118.824 0.258 RESID 66 (L): HA 4.063 4.063 4.358 -0.295 RESID 66 (L): CA 57.998 57.998 57.659 0.339 RESID 66 (L): CB 41.461 41.461 40.877 0.584 RESID 66 (L): H 7.934 7.934 7.416 0.518 RESID 67 (Q): N 119.220 119.220 115.347 3.873 RESID 67 (Q): HA 4.207 4.207 4.416 -0.209 RESID 67 (Q): CA 59.087 59.087 56.596 2.491 RESID 67 (Q): CB 28.215 28.215 28.160 0.056 RESID 67 (Q): H 8.201 8.201 7.544 0.657 RESID 68 (A): N 121.749 121.749 121.716 0.033 RESID 68 (A): HA 4.179 4.179 4.466 -0.287 RESID 68 (A): CA 55.275 55.275 53.877 1.398 RESID 68 (A): CB 18.105 18.105 20.577 -2.472 RESID 68 (A): H 7.739 7.739 7.881 -0.142 RESID 69 (L): N 120.591 120.591 119.364 1.227 RESID 69 (L): HA 3.995 3.995 3.914 0.081 RESID 69 (L): CA 57.974 57.974 57.488 0.486 RESID 69 (L): CB 41.338 41.338 41.241 0.097 RESID 69 (L): H 7.888 7.888 8.573 -0.685 RESID 70 (N): N 119.586 119.586 118.618 0.968 RESID 70 (N): HA 4.531 4.531 5.264 -0.733 RESID 70 (N): CA 57.020 57.020 56.477 0.543 RESID 70 (N): CB 38.848 38.848 38.151 0.697 RESID 70 (N): H 8.356 8.356 8.168 0.188 RESID 71 (M): N 117.354 117.354 115.863 1.491 RESID 71 (M): HA 4.271 4.271 4.744 -0.473 RESID 71 (M): CA 59.088 59.088 57.603 1.485 RESID 71 (M): CB 32.746 32.746 32.517 0.229 RESID 71 (M): H 8.207 8.207 7.506 0.701 RESID 72 (A): N 123.354 123.354 124.688 -1.334 RESID 72 (A): HA 4.074 4.074 3.926 0.148 RESID 72 (A): CA 55.127 55.127 55.190 -0.063 RESID 72 (A): CB 18.157 18.157 18.400 -0.243 RESID 72 (A): H 8.075 8.075 7.662 0.413 RESID 73 (F): N 120.968 120.968 116.622 4.346 RESID 73 (F): HA 4.518 4.518 4.261 0.257 RESID 73 (F): CA 59.432 59.432 58.526 0.906 RESID 73 (F): CB 39.597 39.597 38.044 1.553 RESID 73 (F): H 8.546 8.546 7.937 0.609 RESID 74 (A): N 119.865 119.865 122.966 -3.101 RESID 74 (A): HA 3.741 3.741 3.569 0.172 RESID 74 (A): CA 55.394 55.394 54.370 1.024 RESID 74 (A): CB 20.409 20.409 17.546 2.864 RESID 74 (A): H 8.593 8.593 7.352 1.241 RESID 75 (S): N 112.870 112.870 114.246 -1.376 RESID 75 (S): HA 3.581 3.581 3.969 -0.388 RESID 75 (S): CA 61.879 61.879 61.521 0.358 RESID 75 (S): CB 62.010 62.010 62.422 -0.412 RESID 75 (S): H 8.501 8.501 7.660 0.841 RESID 76 (S): N 118.492 118.492 118.420 0.072 RESID 76 (S): HA 4.301 4.301 4.435 -0.134 RESID 76 (S): CA 62.748 62.748 61.685 1.063 RESID 76 (S): CB 63.013 63.013 62.902 0.111 RESID 76 (S): H 8.152 8.152 7.537 0.615 RESID 77 (M): N 120.358 120.358 121.379 -1.021 RESID 77 (M): HA 3.999 3.999 4.094 -0.095 RESID 77 (M): CA 60.024 60.024 59.648 0.376 RESID 77 (M): CB 34.657 34.657 32.456 2.201 RESID 77 (M): H 8.130 8.130 8.304 -0.174 RESID 78 (A): N 121.547 121.547 122.171 -0.624 RESID 78 (A): HA 3.926 3.926 4.032 -0.106 RESID 78 (A): CA 55.596 55.596 55.478 0.118 RESID 78 (A): CB 20.399 20.399 17.871 2.528 RESID 78 (A): H 8.534 8.534 8.179 0.355 RESID 79 (E): N 116.654 116.654 117.178 -0.524 RESID 79 (E): HA 3.980 3.980 4.089 -0.109 RESID 79 (E): CA 59.402 59.402 58.821 0.581 RESID 79 (E): CB 29.823 29.823 29.746 0.077 RESID 79 (E): H 7.557 7.557 7.625 -0.068 RESID 80 (I): N 118.293 118.293 117.936 0.357 RESID 80 (I): HA 3.958 3.958 4.004 -0.046 RESID 80 (I): CA 63.785 63.785 64.003 -0.218 RESID 80 (I): CB 38.307 38.307 38.436 -0.129 RESID 80 (I): H 7.239 7.239 7.422 -0.183 RESID 81 (A): N 121.511 121.511 123.086 -1.575 RESID 81 (A): HA 3.960 3.960 4.034 -0.074 RESID 81 (A): CA 54.738 54.738 54.565 0.173 RESID 81 (A): CB 17.957 17.957 18.594 -0.637 RESID 81 (A): H 8.595 8.595 8.380 0.215 RESID 82 (A): N 116.183 116.183 117.600 -1.417 RESID 82 (A): HA 4.288 4.288 4.514 -0.226 RESID 82 (A): CA 52.601 52.601 50.694 1.907 RESID 82 (A): CB 19.394 19.394 18.882 0.512 RESID 82 (A): H 8.001 8.001 7.833 0.168 RESID 83 (S): N 113.212 113.212 114.732 -1.520 RESID 83 (S): HA 4.319 4.319 4.456 -0.137 RESID 83 (S): CA 59.243 59.243 57.303 1.940 RESID 83 (S): CB 63.971 63.971 63.862 0.109 RESID 83 (S): H 7.391 7.391 7.425 -0.034 RESID 84 (E): N 123.385 123.385 128.534 -5.149 RESID 84 (E): HA 4.431 4.431 4.495 -0.064 RESID 84 (E): CA 56.656 56.656 56.451 0.205 RESID 84 (E): CB 30.576 30.576 29.837 0.739 RESID 84 (E): H 8.421 8.421 8.839 -0.418 RESID 85 (E): N 121.674 121.674 127.253 -5.579 RESID 85 (E): HA 4.274 4.274 4.536 -0.262 RESID 85 (E): CA 57.127 57.127 55.211 1.916 RESID 85 (E): CB 30.191 30.191 29.877 0.314 RESID 85 (E): H 8.407 8.407 8.634 -0.227 RESID 86 (G): N 110.617 110.617 106.278 4.339 RESID 86 (G): CA 45.724 45.724 45.222 0.502 RESID 86 (G): H 8.564 8.564 8.841 -0.277 RESID 87 (G): N 108.562 108.562 106.543 2.019 RESID 87 (G): CA 45.466 45.466 44.694 0.772 RESID 87 (G): H 8.257 8.257 8.960 -0.703 RESID 88 (G): N 107.890 107.890 107.892 -0.002 RESID 88 (G): CA 44.884 44.884 43.901 0.983 RESID 88 (G): H 8.100 8.100 8.449 -0.349 RESID 89 (S): N 115.889 115.889 115.930 -0.041 RESID 89 (S): HA 4.594 4.594 4.236 0.358 RESID 89 (S): CA 57.382 57.382 58.567 -1.185 RESID 89 (S): CB 65.271 65.271 63.339 1.932 RESID 89 (S): H 8.474 8.474 7.622 0.852 RESID 90 (L): N 124.688 124.688 129.768 -5.080 RESID 90 (L): HA 4.124 4.124 4.128 -0.004 RESID 90 (L): CA 58.560 58.560 57.148 1.411 RESID 90 (L): CB 41.418 41.418 42.129 -0.711 RESID 90 (L): H 8.867 8.867 8.759 0.108 RESID 91 (S): N 114.045 114.045 114.688 -0.643 RESID 91 (S): CA 61.331 61.331 61.487 -0.156 RESID 91 (S): CB 62.080 62.080 63.152 -1.072 RESID 91 (S): H 8.501 8.501 8.215 0.286 RESID 92 (T): N 121.036 121.036 116.283 4.753 RESID 92 (T): HA 4.006 4.006 4.217 -0.211 RESID 92 (T): CA 66.537 66.537 65.622 0.915 RESID 92 (T): CB 68.326 68.326 68.514 -0.189 RESID 92 (T): H 7.818 7.818 7.738 0.080 RESID 93 (K): N 120.426 120.426 122.605 -2.179 RESID 93 (K): HA 3.789 3.789 3.915 -0.126 RESID 93 (K): CA 61.114 61.114 59.247 1.867 RESID 93 (K): CB 33.469 33.469 31.651 1.818 RESID 93 (K): H 8.146 8.146 7.409 0.737 RESID 94 (T): N 111.775 111.775 112.258 -0.483 RESID 94 (T): HA 3.933 3.933 4.100 -0.167 RESID 94 (T): CA 67.228 67.228 66.125 1.103 RESID 94 (T): CB 68.083 68.083 68.432 -0.349 RESID 94 (T): H 8.881 8.881 8.059 0.822 RESID 95 (S): N 119.066 119.066 118.130 0.936 RESID 95 (S): HA 4.397 4.397 4.248 0.149 RESID 95 (S): CA 62.060 62.060 61.776 0.284 RESID 95 (S): CB 62.693 62.693 62.789 -0.096 RESID 95 (S): H 8.134 8.134 7.824 0.310 RESID 96 (S): N 121.588 121.588 118.451 3.137 RESID 96 (S): HA 4.462 4.462 4.335 0.127 RESID 96 (S): CA 62.623 62.623 61.716 0.907 RESID 96 (S): CB 62.866 62.866 63.360 -0.494 RESID 96 (S): H 8.642 8.642 7.850 0.792 RESID 97 (I): N 122.467 122.467 124.027 -1.560 RESID 97 (I): HA 3.797 3.797 3.752 0.045 RESID 97 (I): CA 66.834 66.834 65.733 1.101 RESID 97 (I): CB 38.715 38.715 37.721 0.994 RESID 97 (I): H 8.482 8.482 8.503 -0.021 RESID 98 (A): N 122.100 122.100 120.883 1.217 RESID 98 (A): HA 4.054 4.054 3.997 0.057 RESID 98 (A): CA 56.228 56.228 55.218 1.010 RESID 98 (A): CB 18.417 18.417 18.050 0.367 RESID 98 (A): H 8.437 8.437 7.954 0.483 RESID 99 (S): N 115.737 115.737 113.989 1.748 RESID 99 (S): HA 4.366 4.366 4.293 0.074 RESID 99 (S): CA 62.029 62.029 60.440 1.589 RESID 99 (S): CB 63.230 63.230 62.967 0.264 RESID 99 (S): H 8.658 8.658 7.591 1.067 RESID 100 (A): N 124.292 124.292 125.097 -0.805 RESID 100 (A): HA 4.245 4.245 3.932 0.313 RESID 100 (A): CA 55.391 55.391 55.384 0.007 RESID 100 (A): CB 18.492 18.492 18.267 0.225 RESID 100 (A): H 8.976 8.976 8.554 0.422 RESID 101 (M): N 119.143 119.143 117.112 2.031 RESID 101 (M): HA 4.054 4.054 4.123 -0.069 RESID 101 (M): CA 61.026 61.026 59.593 1.433 RESID 101 (M): CB 34.483 34.483 32.649 1.834 RESID 101 (M): H 9.063 9.063 8.106 0.957 RESID 102 (S): N 116.778 116.778 116.154 0.624 RESID 102 (S): HA 4.363 4.363 4.189 0.174 RESID 102 (S): CA 63.348 63.348 62.214 1.134 RESID 102 (S): CB 62.593 62.593 63.143 -0.550 RESID 102 (S): H 8.693 8.693 7.908 0.785 RESID 103 (N): N 117.982 117.982 120.013 -2.031 RESID 103 (N): HA 4.464 4.464 4.510 -0.046 RESID 103 (N): CA 56.662 56.662 56.203 0.459 RESID 103 (N): CB 38.517 38.517 38.537 -0.020 RESID 103 (N): H 8.108 8.108 8.502 -0.394 RESID 104 (A): N 122.272 122.272 122.469 -0.197 RESID 104 (A): HA 4.240 4.240 4.095 0.145 RESID 104 (A): CA 54.843 54.843 55.087 -0.244 RESID 104 (A): CB 18.233 18.233 18.323 -0.090 RESID 104 (A): H 7.892 7.892 8.027 -0.135 RESID 105 (F): N 119.096 119.096 118.598 0.498 RESID 105 (F): HA 4.400 4.400 4.677 -0.277 RESID 105 (F): CA 63.843 63.843 58.981 4.862 RESID 105 (F): CB 39.487 39.487 38.907 0.580 RESID 105 (F): H 8.580 8.580 8.631 -0.051 RESID 106 (L): N 121.540 121.540 119.328 2.212 RESID 106 (L): HA 3.736 3.736 4.123 -0.387 RESID 106 (L): CA 59.156 59.156 57.801 1.355 RESID 106 (L): CB 41.335 41.335 41.739 -0.404 RESID 106 (L): H 8.226 8.226 7.708 0.518 RESID 107 (Q): N 114.603 114.603 117.493 -2.890 RESID 107 (Q): HA 4.190 4.190 4.239 -0.049 RESID 107 (Q): CA 57.418 57.418 57.860 -0.442 RESID 107 (Q): CB 29.491 29.491 28.593 0.898 RESID 107 (Q): H 8.132 8.132 8.101 0.031 RESID 108 (T): N 108.290 108.290 111.967 -3.677 RESID 108 (T): HA 4.518 4.518 4.359 0.159 RESID 108 (T): CA 62.483 62.483 64.351 -1.868 RESID 108 (T): CB 70.390 70.390 69.017 1.373 RESID 108 (T): H 7.726 7.726 7.613 0.113 RESID 109 (T): N 113.407 113.407 113.485 -0.078 RESID 109 (T): HA 4.586 4.586 4.400 0.186 RESID 109 (T): CA 62.325 62.325 61.930 0.395 RESID 109 (T): CB 70.696 70.696 70.529 0.167 RESID 109 (T): H 8.907 8.907 7.707 1.200 RESID 110 (G): N 109.267 109.267 111.298 -2.031 RESID 110 (G): CA 45.568 45.568 45.108 0.460 RESID 110 (G): H 8.361 8.361 8.381 -0.020 RESID 111 (V): N 119.375 119.375 121.455 -2.080 RESID 111 (V): HA 4.255 4.255 4.254 0.001 RESID 111 (V): CA 60.882 60.882 61.136 -0.254 RESID 111 (V): CB 35.436 35.436 33.013 2.423 RESID 111 (V): H 7.784 7.784 7.572 0.212 RESID 112 (V): N 125.327 125.327 125.465 -0.138 RESID 112 (V): HA 3.212 3.212 4.603 -1.391 RESID 112 (V): CA 64.479 64.479 61.099 3.380 RESID 112 (V): CB 32.696 32.696 33.601 -0.905 RESID 112 (V): H 8.747 8.747 8.396 0.351 RESID 113 (N): HA 4.502 4.502 4.893 -0.391 RESID 113 (N): CA 50.193 50.193 51.855 -1.662 RESID 113 (N): CB 37.122 37.122 39.087 -1.964 RESID 114 (Q): N 124.067 124.067 129.017 -4.950 RESID 114 (Q): HA 3.937 3.937 4.303 -0.366 RESID 114 (Q): CA 59.418 59.418 60.345 -0.927 RESID 114 (Q): CB 26.547 26.547 26.937 -0.390 RESID 114 (Q): H 8.394 8.394 8.776 -0.382 RESID 115 (P): HA 4.250 4.250 4.174 0.076 RESID 115 (P): CA 66.672 66.672 66.241 0.431 RESID 115 (P): CB 31.299 31.299 31.206 0.094 RESID 116 (F): N 117.820 117.820 118.649 -0.829 RESID 116 (F): HA 4.202 4.202 4.194 0.008 RESID 116 (F): CA 61.331 61.331 61.533 -0.202 RESID 116 (F): CB 39.519 39.519 38.934 0.585 RESID 116 (F): H 7.268 7.268 8.466 -1.198 RESID 117 (I): N 119.434 119.434 119.506 -0.072 RESID 117 (I): HA 3.534 3.534 3.300 0.234 RESID 117 (I): CA 65.747 65.747 65.075 0.672 RESID 117 (I): CB 38.195 38.195 37.448 0.747 RESID 117 (I): H 7.641 7.641 8.019 -0.378 RESID 118 (N): N 119.834 119.834 119.456 0.378 RESID 118 (N): HA 4.313 4.313 4.469 -0.156 RESID 118 (N): CA 55.701 55.701 55.773 -0.072 RESID 118 (N): CB 37.521 37.521 37.897 -0.376 RESID 118 (N): H 8.985 8.985 8.572 0.413 RESID 119 (E): N 121.164 121.164 121.289 -0.125 RESID 119 (E): HA 4.023 4.023 3.987 0.036 RESID 119 (E): CA 59.637 59.637 59.582 0.055 RESID 119 (E): CB 29.716 29.716 29.752 -0.036 RESID 119 (E): H 8.090 8.090 8.289 -0.199 RESID 120 (I): N 117.906 117.906 118.365 -0.459 RESID 120 (I): HA 3.754 3.754 3.677 0.077 RESID 120 (I): CA 62.968 62.968 64.231 -1.263 RESID 120 (I): CB 35.814 35.814 36.565 -0.751 RESID 120 (I): H 8.025 8.025 8.422 -0.397 RESID 121 (T): N 112.720 112.720 113.192 -0.472 RESID 121 (T): HA 3.767 3.767 3.930 -0.163 RESID 121 (T): CA 67.203 67.203 66.479 0.724 RESID 121 (T): CB 68.380 68.380 68.191 0.189 RESID 121 (T): H 8.665 8.665 7.983 0.682 RESID 122 (Q): N 123.165 123.165 121.248 1.917 RESID 122 (Q): HA 4.088 4.088 4.188 -0.100 RESID 122 (Q): CA 59.262 59.262 57.998 1.264 RESID 122 (Q): CB 28.161 28.161 28.068 0.093 RESID 122 (Q): H 8.128 8.128 7.579 0.549 RESID 123 (L): N 120.702 120.702 121.213 -0.511 RESID 123 (L): HA 3.923 3.923 3.671 0.252 RESID 123 (L): CA 58.118 58.118 58.114 0.004 RESID 123 (L): CB 42.990 42.990 41.631 1.359 RESID 123 (L): H 8.173 8.173 8.287 -0.114 RESID 124 (V): N 118.840 118.840 119.203 -0.363 RESID 124 (V): HA 3.615 3.615 3.709 -0.094 RESID 124 (V): CA 67.324 67.324 66.865 0.459 RESID 124 (V): CB 31.553 31.553 31.404 0.149 RESID 124 (V): H 8.742 8.742 8.650 0.092 RESID 125 (S): N 112.613 112.613 114.668 -2.055 RESID 125 (S): HA 4.050 4.050 4.070 -0.020 RESID 125 (S): CA 62.568 62.568 61.489 1.079 RESID 125 (S): CB 62.960 62.960 62.975 -0.015 RESID 125 (S): H 7.883 7.883 7.757 0.126 RESID 126 (M): N 120.939 120.939 121.488 -0.549 RESID 126 (M): HA 4.052 4.052 4.132 -0.080 RESID 126 (M): CA 59.009 59.009 57.445 1.564 RESID 126 (M): CB 32.780 32.780 31.995 0.785 RESID 126 (M): H 8.091 8.091 7.527 0.564 RESID 127 (F): N 118.732 118.732 117.461 1.271 RESID 127 (F): HA 4.465 4.465 4.246 0.219 RESID 127 (F): CA 60.596 60.596 60.255 0.341 RESID 127 (F): CB 38.911 38.911 38.177 0.734 RESID 127 (F): H 8.755 8.755 8.125 0.630 RESID 128 (A): N 121.647 121.647 120.388 1.259 RESID 128 (A): HA 4.217 4.217 4.148 0.069 RESID 128 (A): CA 54.504 54.504 54.039 0.465 RESID 128 (A): CB 19.557 19.557 18.762 0.795 RESID 128 (A): H 8.638 8.638 8.087 0.551 RESID 129 (Q): N 115.892 115.892 117.829 -1.937 RESID 129 (Q): HA 4.223 4.223 4.211 0.012 RESID 129 (Q): CA 57.240 57.240 57.748 -0.508 RESID 129 (Q): CB 29.377 29.377 29.831 -0.454 RESID 129 (Q): H 7.789 7.789 7.528 0.261 RESID 130 (A): N 122.349 122.349 120.456 1.893 RESID 130 (A): HA 4.271 4.271 4.022 0.249 RESID 130 (A): CA 53.907 53.907 53.160 0.747 RESID 130 (A): CB 18.985 18.985 17.370 1.615 RESID 130 (A): H 7.791 7.791 8.567 -0.776 RESID 131 (G): N 106.497 106.497 103.231 3.266 RESID 131 (G): CA 45.772 45.772 45.129 0.643 RESID 131 (G): H 8.157 8.157 8.488 -0.331 RESID 132 (M): N 119.229 119.229 120.164 -0.935 RESID 132 (M): HA 4.473 4.473 4.542 -0.069 RESID 132 (M): CA 55.973 55.973 54.809 1.163 RESID 132 (M): CB 33.129 33.129 33.156 -0.027 RESID 132 (M): H 7.929 7.929 8.121 -0.192 RESID 133 (N): N 118.982 118.982 120.346 -1.364 RESID 133 (N): HA 4.741 4.741 4.886 -0.145 RESID 133 (N): CA 53.368 53.368 52.986 0.382 RESID 133 (N): CB 39.349 39.349 40.219 -0.870 RESID 133 (N): H 8.334 8.334 8.422 -0.088 RESID 134 (D): N 120.983 120.983 126.481 -5.498 RESID 134 (D): HA 4.643 4.643 4.593 0.050 RESID 134 (D): CA 54.507 54.507 53.200 1.307 RESID 134 (D): CB 41.283 41.283 39.348 1.935 RESID 134 (D): H 8.282 8.282 8.694 -0.412 RESID 135 (V): N 119.922 119.922 123.374 -3.452 RESID 135 (V): HA 4.197 4.197 3.878 0.319 RESID 135 (V): CA 62.327 62.327 63.721 -1.394 RESID 135 (V): CB 32.714 32.714 31.928 0.786 RESID 135 (V): H 8.080 8.080 8.143 -0.063 RESID 136 (S): N 119.994 119.994 122.323 -2.329 RESID 136 (S): HA 4.459 4.459 4.142 0.317 RESID 136 (S): CA 58.412 58.412 58.376 0.036 RESID 136 (S): CB 64.068 64.068 62.772 1.296 RESID 136 (S): H 8.397 8.397 8.934 -0.537 N HA C CA CB H RESID 4 (N): 6.134 ----- ----- 2.276 ----- -0.435 RESID 6 (H): ----- -0.009 ----- 1.010 2.756 ----- RESID 7 (T): 1.995 -0.188 ----- 1.565 -0.802 0.620 RESID 8 (T): 4.996 -0.182 ----- 1.167 -0.670 0.130 RESID 9 (P): ----- 0.019 ----- -0.770 0.127 ----- RESID 10 (W): -2.926 0.228 ----- -1.463 2.314 -0.240 RESID 11 (T): -3.559 -0.271 ----- 0.393 0.259 -0.290 RESID 12 (N): -3.262 -0.071 ----- 0.773 -0.083 -0.156 RESID 13 (P): ----- -0.132 ----- -0.192 0.451 ----- RESID 14 (G): 3.587 ----- ----- 0.358 ----- -0.129 RESID 15 (L): 1.338 0.452 ----- -0.126 0.065 0.034 RESID 16 (A): -0.738 -0.086 ----- 0.761 1.323 -0.165 RESID 17 (E): -2.559 -0.100 ----- -0.005 0.487 0.120 RESID 18 (N): 0.362 0.038 ----- -0.685 -0.323 -0.326 RESID 19 (F): -1.125 -0.391 ----- 0.456 0.304 0.667 RESID 20 (M): 0.226 0.426 ----- 0.119 0.785 0.289 RESID 21 (N): -0.387 0.097 ----- -0.667 -0.731 -0.134 RESID 22 (S): 0.274 -0.011 ----- 0.268 -0.114 -0.279 RESID 23 (F): 0.666 -0.113 ----- -0.888 0.047 0.893 RESID 24 (M): -0.419 0.210 ----- -2.172 -1.147 -0.505 RESID 25 (Q): 1.520 -0.069 ----- 0.203 0.163 -0.430 RESID 26 (G): 0.470 ----- ----- 0.614 ----- 0.198 RESID 27 (L): 0.105 -0.177 ----- 0.409 0.762 0.152 RESID 28 (S): -3.215 -0.034 ----- 0.297 0.404 -0.157 RESID 29 (S): -0.425 0.304 ----- -0.551 0.797 -0.137 RESID 30 (M): -0.063 0.118 ----- 0.410 -0.050 0.178 RESID 31 (P): ----- 0.051 ----- -0.001 -0.155 ----- RESID 32 (G): -1.206 ----- ----- 1.026 ----- -0.176 RESID 33 (F): -2.383 0.147 ----- -0.351 0.196 0.070 RESID 34 (T): -0.316 -0.184 ----- -0.750 -1.560 0.644 RESID 35 (A): -2.467 -0.015 ----- 0.863 -0.498 0.153 RESID 36 (S): -1.057 0.232 ----- -0.470 -0.436 -0.128 RESID 37 (Q): 0.925 0.071 ----- 0.168 0.617 -0.107 RESID 38 (L): -0.642 -0.080 ----- 0.728 -0.520 0.317 RESID 39 (D): 2.630 0.115 ----- 0.212 -0.638 -0.068 RESID 40 (D): 2.954 -0.000 ----- 1.375 -0.889 0.559 RESID 41 (M): 2.222 -0.050 ----- -1.358 -0.925 0.914 RESID 42 (S): 1.824 0.084 ----- 0.600 0.010 0.606 RESID 43 (T): 0.709 -0.111 ----- -0.013 -0.015 0.208 RESID 44 (I): 1.154 0.227 ----- -0.749 0.810 0.421 RESID 45 (A): 3.918 -0.039 ----- 1.264 0.591 0.703 RESID 46 (Q): -0.867 -0.206 ----- 0.939 -1.051 0.808 RESID 47 (S): -0.492 0.109 ----- -0.145 -0.174 -0.300 RESID 48 (M): 2.755 0.074 ----- -0.354 -0.258 0.417 RESID 49 (V): -0.396 -0.333 ----- 1.574 0.126 0.299 RESID 50 (Q): -0.614 0.077 ----- 0.494 0.329 0.266 RESID 51 (S): 0.876 0.047 ----- 1.117 0.064 0.232 RESID 52 (I): 1.081 -0.124 ----- -0.066 0.417 0.481 RESID 53 (Q): -0.487 -0.066 ----- 0.522 -0.077 0.104 RESID 54 (S): -0.149 0.110 ----- -0.200 0.053 -0.033 RESID 55 (L): -1.799 -0.088 ----- 0.438 0.784 0.357 RESID 56 (A): 0.884 0.082 ----- 0.185 -0.139 -0.458 RESID 57 (A): -0.065 0.113 ----- 0.197 -0.074 0.324 RESID 58 (Q): -2.453 0.145 ----- -0.242 0.320 -0.078 RESID 59 (G): -1.295 ----- ----- 1.341 ----- -0.545 RESID 60 (R): -7.157 0.208 ----- -1.290 1.690 0.084 RESID 61 (T): -3.450 0.331 ----- 1.504 -1.528 -0.351 RESID 62 (S): 4.200 0.523 ----- -2.337 0.621 -0.419 RESID 63 (P): ----- 0.063 ----- 0.472 0.308 ----- RESID 64 (N): ----- -0.001 ----- 0.332 0.120 ----- RESID 65 (K): 1.317 0.004 ----- 0.113 0.387 -0.282 RESID 66 (L): 0.258 -0.295 ----- 0.339 0.584 0.518 RESID 67 (Q): 3.873 -0.209 ----- 2.491 0.056 0.657 RESID 68 (A): 0.033 -0.287 ----- 1.398 -2.472 -0.142 RESID 69 (L): 1.227 0.081 ----- 0.486 0.097 -0.685 RESID 70 (N): 0.968 -0.733 ----- 0.543 0.697 0.188 RESID 71 (M): 1.491 -0.473 ----- 1.485 0.229 0.701 RESID 72 (A): -1.334 0.148 ----- -0.063 -0.243 0.413 RESID 73 (F): 4.346 0.257 ----- 0.906 1.553 0.609 RESID 74 (A): -3.101 0.172 ----- 1.024 2.864 1.241 RESID 75 (S): -1.376 -0.388 ----- 0.358 -0.412 0.841 RESID 76 (S): 0.072 -0.134 ----- 1.063 0.111 0.615 RESID 77 (M): -1.021 -0.095 ----- 0.376 2.201 -0.174 RESID 78 (A): -0.624 -0.106 ----- 0.118 2.528 0.355 RESID 79 (E): -0.524 -0.109 ----- 0.581 0.077 -0.068 RESID 80 (I): 0.357 -0.046 ----- -0.218 -0.129 -0.183 RESID 81 (A): -1.575 -0.074 ----- 0.173 -0.637 0.215 RESID 82 (A): -1.417 -0.226 ----- 1.907 0.512 0.168 RESID 83 (S): -1.520 -0.137 ----- 1.940 0.109 -0.034 RESID 84 (E): -5.149 -0.064 ----- 0.205 0.739 -0.418 RESID 85 (E): -5.579 -0.262 ----- 1.916 0.314 -0.227 RESID 86 (G): 4.339 ----- ----- 0.502 ----- -0.277 RESID 87 (G): 2.019 ----- ----- 0.772 ----- -0.703 RESID 88 (G): -0.002 ----- ----- 0.983 ----- -0.349 RESID 89 (S): -0.041 0.358 ----- -1.185 1.932 0.852 RESID 90 (L): -5.080 -0.004 ----- 1.411 -0.711 0.108 RESID 91 (S): -0.643 ----- ----- -0.156 -1.072 0.286 RESID 92 (T): 4.753 -0.211 ----- 0.915 -0.189 0.080 RESID 93 (K): -2.179 -0.126 ----- 1.867 1.818 0.737 RESID 94 (T): -0.483 -0.167 ----- 1.103 -0.349 0.822 RESID 95 (S): 0.936 0.149 ----- 0.284 -0.096 0.310 RESID 96 (S): 3.137 0.127 ----- 0.907 -0.494 0.792 RESID 97 (I): -1.560 0.045 ----- 1.101 0.994 -0.021 RESID 98 (A): 1.217 0.057 ----- 1.010 0.367 0.483 RESID 99 (S): 1.748 0.074 ----- 1.589 0.264 1.067 RESID 100 (A): -0.805 0.313 ----- 0.007 0.225 0.422 RESID 101 (M): 2.031 -0.069 ----- 1.433 1.834 0.957 RESID 102 (S): 0.624 0.174 ----- 1.134 -0.550 0.785 RESID 103 (N): -2.031 -0.046 ----- 0.459 -0.020 -0.394 RESID 104 (A): -0.197 0.145 ----- -0.244 -0.090 -0.135 RESID 105 (F): 0.498 -0.277 ----- 4.862 0.580 -0.051 RESID 106 (L): 2.212 -0.387 ----- 1.355 -0.404 0.518 RESID 107 (Q): -2.890 -0.049 ----- -0.442 0.898 0.031 RESID 108 (T): -3.677 0.159 ----- -1.868 1.373 0.113 RESID 109 (T): -0.078 0.186 ----- 0.395 0.167 1.200 RESID 110 (G): -2.031 ----- ----- 0.460 ----- -0.020 RESID 111 (V): -2.080 0.001 ----- -0.254 2.423 0.212 RESID 112 (V): -0.138 -1.391 ----- 3.380 -0.905 0.351 RESID 113 (N): ----- -0.391 ----- -1.662 -1.964 ----- RESID 114 (Q): -4.950 -0.366 ----- -0.927 -0.390 -0.382 RESID 115 (P): ----- 0.076 ----- 0.431 0.094 ----- RESID 116 (F): -0.829 0.008 ----- -0.202 0.585 -1.198 RESID 117 (I): -0.072 0.234 ----- 0.672 0.747 -0.378 RESID 118 (N): 0.378 -0.156 ----- -0.072 -0.376 0.413 RESID 119 (E): -0.125 0.036 ----- 0.055 -0.036 -0.199 RESID 120 (I): -0.459 0.077 ----- -1.263 -0.751 -0.397 RESID 121 (T): -0.472 -0.163 ----- 0.724 0.189 0.682 RESID 122 (Q): 1.917 -0.100 ----- 1.264 0.093 0.549 RESID 123 (L): -0.511 0.252 ----- 0.004 1.359 -0.114 RESID 124 (V): -0.363 -0.094 ----- 0.459 0.149 0.092 RESID 125 (S): -2.055 -0.020 ----- 1.079 -0.015 0.126 RESID 126 (M): -0.549 -0.080 ----- 1.564 0.785 0.564 RESID 127 (F): 1.271 0.219 ----- 0.341 0.734 0.630 RESID 128 (A): 1.259 0.069 ----- 0.465 0.795 0.551 RESID 129 (Q): -1.937 0.012 ----- -0.508 -0.454 0.261 RESID 130 (A): 1.893 0.249 ----- 0.747 1.615 -0.776 RESID 131 (G): 3.266 ----- ----- 0.643 ----- -0.331 RESID 132 (M): -0.935 -0.069 ----- 1.163 -0.027 -0.192 RESID 133 (N): -1.364 -0.145 ----- 0.382 -0.870 -0.088 RESID 134 (D): -5.498 0.050 ----- 1.307 1.935 -0.412 RESID 135 (V): -3.452 0.319 ----- -1.394 0.786 -0.063 RESID 136 (S): -2.329 0.317 ----- 0.036 1.296 -0.537 DATA CS_STAT_INFO N RMS: 2.309 ppm Count: 124 Average Difference: 0.192 +/- 2.310 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 139 Average Difference: -0.016 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 133 Average Difference: -0.418 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 122 Average Difference: -0.235 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 124 Average Difference: -0.133 +/- 0.453 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 45.072 0.198 RESID 4 (N): N 124.122 124.122 119.391 4.731 RESID 4 (N): CA 54.827 54.827 54.218 0.609 RESID 4 (N): H 7.979 7.979 8.351 -0.372 RESID 6 (H): HA 4.692 4.692 4.551 0.141 RESID 6 (H): CA 56.068 56.068 55.771 0.297 RESID 6 (H): CB 31.102 31.102 28.722 2.380 RESID 7 (T): N 115.462 115.462 121.962 -6.500 RESID 7 (T): HA 4.312 4.312 4.341 -0.029 RESID 7 (T): CA 62.316 62.316 61.008 1.308 RESID 7 (T): CB 69.849 69.849 70.644 -0.795 RESID 7 (T): H 8.132 8.132 7.579 0.553 RESID 8 (T): N 115.752 115.752 119.806 -4.054 RESID 8 (T): HA 4.164 4.164 4.128 0.036 RESID 8 (T): CA 58.419 58.419 59.289 -0.870 RESID 8 (T): CB 69.385 69.385 68.566 0.819 RESID 8 (T): H 7.981 7.981 8.138 -0.157 RESID 9 (P): HA 3.952 3.952 4.040 -0.088 RESID 9 (P): CA 63.035 63.035 63.734 -0.699 RESID 9 (P): CB 30.659 30.659 30.457 0.202 RESID 10 (W): N 111.703 111.703 115.352 -3.649 RESID 10 (W): HA 4.896 4.896 4.620 0.276 RESID 10 (W): CA 54.469 54.469 55.965 -1.496 RESID 10 (W): CB 31.246 31.246 28.761 2.485 RESID 10 (W): H 6.710 6.710 6.969 -0.259 RESID 11 (T): N 106.459 106.459 114.175 -7.716 RESID 11 (T): HA 3.893 3.893 4.131 -0.238 RESID 11 (T): CA 64.050 64.050 64.439 -0.389 RESID 11 (T): CB 69.312 69.312 68.854 0.458 RESID 11 (T): H 7.197 7.197 7.624 -0.427 RESID 12 (N): N 116.465 116.465 118.614 -2.149 RESID 12 (N): HA 5.108 5.108 5.191 -0.083 RESID 12 (N): CA 51.325 51.325 51.640 -0.315 RESID 12 (N): CB 40.629 40.629 41.053 -0.424 RESID 12 (N): H 7.285 7.285 7.350 -0.065 RESID 13 (P): HA 4.199 4.199 4.286 -0.087 RESID 13 (P): CA 65.511 65.511 65.917 -0.406 RESID 13 (P): CB 32.552 32.552 32.072 0.480 RESID 14 (G): N 109.155 109.155 106.712 2.443 RESID 14 (G): CA 47.154 47.154 46.723 0.431 RESID 14 (G): H 8.364 8.364 8.518 -0.154 RESID 15 (L): N 124.654 124.654 123.231 1.423 RESID 15 (L): HA 4.337 4.337 4.175 0.162 RESID 15 (L): CA 57.547 57.547 56.693 0.854 RESID 15 (L): CB 41.670 41.670 41.542 0.128 RESID 15 (L): H 7.910 7.910 7.782 0.128 RESID 16 (A): N 121.271 121.271 122.335 -1.064 RESID 16 (A): HA 4.004 4.004 4.015 -0.011 RESID 16 (A): CA 56.430 56.430 55.516 0.914 RESID 16 (A): CB 19.453 19.453 18.199 1.254 RESID 16 (A): H 8.440 8.440 8.624 -0.184 RESID 17 (E): N 117.125 117.125 119.544 -2.419 RESID 17 (E): HA 3.961 3.961 3.965 -0.004 RESID 17 (E): CA 59.613 59.613 59.775 -0.162 RESID 17 (E): CB 30.002 30.002 29.728 0.274 RESID 17 (E): H 7.971 7.971 8.188 -0.217 RESID 18 (N): N 118.526 118.526 118.357 0.169 RESID 18 (N): HA 4.543 4.543 4.478 0.065 RESID 18 (N): CA 56.296 56.296 56.938 -0.642 RESID 18 (N): CB 38.322 38.322 38.674 -0.352 RESID 18 (N): H 8.071 8.071 8.051 0.020 RESID 19 (F): N 122.197 122.197 123.113 -0.916 RESID 19 (F): HA 3.875 3.875 4.057 -0.182 RESID 19 (F): CA 62.300 62.300 61.640 0.660 RESID 19 (F): CB 39.499 39.499 38.891 0.608 RESID 19 (F): H 9.658 9.658 8.817 0.841 RESID 20 (M): N 118.488 118.488 118.532 -0.044 RESID 20 (M): HA 4.432 4.432 3.902 0.530 RESID 20 (M): CA 57.732 57.732 57.510 0.222 RESID 20 (M): CB 31.999 31.999 31.199 0.800 RESID 20 (M): H 8.874 8.874 8.569 0.305 RESID 21 (N): N 118.434 118.434 118.450 -0.016 RESID 21 (N): HA 4.539 4.539 4.405 0.134 RESID 21 (N): CA 56.268 56.268 56.917 -0.649 RESID 21 (N): CB 37.986 37.986 38.690 -0.704 RESID 21 (N): H 8.468 8.468 8.663 -0.195 RESID 22 (S): N 116.181 116.181 115.880 0.301 RESID 22 (S): HA 4.193 4.193 4.133 0.060 RESID 22 (S): CA 62.195 62.195 61.914 0.281 RESID 22 (S): CB 62.997 62.997 63.023 -0.026 RESID 22 (S): H 7.936 7.936 7.953 -0.017 RESID 23 (F): N 125.045 125.045 124.229 0.816 RESID 23 (F): HA 4.014 4.014 4.054 -0.040 RESID 23 (F): CA 60.463 60.463 60.792 -0.329 RESID 23 (F): CB 38.969 38.969 38.794 0.175 RESID 23 (F): H 9.054 9.054 8.070 0.984 RESID 24 (M): N 117.336 117.336 117.145 0.191 RESID 24 (M): HA 4.029 4.029 3.535 0.494 RESID 24 (M): CA 56.117 56.117 59.032 -2.915 RESID 24 (M): CB 30.378 30.378 31.834 -1.456 RESID 24 (M): H 8.314 8.314 8.660 -0.346 RESID 25 (Q): N 120.286 120.286 118.554 1.732 RESID 25 (Q): HA 3.982 3.982 4.050 -0.068 RESID 25 (Q): CA 59.206 59.206 58.257 0.949 RESID 25 (Q): CB 28.304 28.304 28.028 0.276 RESID 25 (Q): H 8.044 8.044 8.126 -0.082 RESID 26 (G): N 107.817 107.817 107.194 0.623 RESID 26 (G): CA 47.018 47.018 46.332 0.686 RESID 26 (G): H 8.101 8.101 8.095 0.006 RESID 27 (L): N 122.926 122.926 122.468 0.458 RESID 27 (L): HA 3.786 3.786 4.059 -0.273 RESID 27 (L): CA 57.394 57.394 56.095 1.299 RESID 27 (L): CB 42.108 42.108 41.261 0.847 RESID 27 (L): H 8.391 8.391 8.283 0.108 RESID 28 (S): N 109.497 109.497 112.951 -3.454 RESID 28 (S): HA 4.150 4.150 4.206 -0.056 RESID 28 (S): CA 61.223 61.223 60.045 1.177 RESID 28 (S): CB 63.390 63.390 63.002 0.388 RESID 28 (S): H 7.519 7.519 7.549 -0.030 RESID 29 (S): N 114.590 114.590 114.765 -0.175 RESID 29 (S): HA 4.739 4.739 4.417 0.322 RESID 29 (S): CA 58.035 58.035 58.363 -0.328 RESID 29 (S): CB 64.626 64.626 63.393 1.233 RESID 29 (S): H 7.451 7.451 7.428 0.023 RESID 30 (M): N 122.408 122.408 121.676 0.732 RESID 30 (M): HA 4.946 4.946 4.865 0.081 RESID 30 (M): CA 53.633 53.633 51.927 1.706 RESID 30 (M): CB 32.300 32.300 30.815 1.485 RESID 30 (M): H 7.659 7.659 7.436 0.223 RESID 31 (P): HA 4.668 4.668 4.629 0.039 RESID 31 (P): CA 62.950 62.950 62.592 0.358 RESID 31 (P): CB 32.812 32.812 32.647 0.165 RESID 32 (G): N 106.245 106.245 107.675 -1.430 RESID 32 (G): CA 45.791 45.791 45.540 0.251 RESID 32 (G): H 8.407 8.407 8.773 -0.366 RESID 33 (F): N 116.330 116.330 121.181 -4.851 RESID 33 (F): HA 5.157 5.157 4.958 0.199 RESID 33 (F): CA 56.933 56.933 58.138 -1.205 RESID 33 (F): CB 42.112 42.112 40.519 1.593 RESID 33 (F): H 7.865 7.865 7.591 0.274 RESID 34 (T): N 113.680 113.680 116.381 -2.701 RESID 34 (T): HA 4.544 4.544 4.605 -0.061 RESID 34 (T): CA 60.409 60.409 60.158 0.251 RESID 34 (T): CB 70.714 70.714 71.644 -0.931 RESID 34 (T): H 8.895 8.895 8.332 0.563 RESID 35 (A): N 123.074 123.074 126.123 -3.049 RESID 35 (A): HA 4.085 4.085 4.013 0.072 RESID 35 (A): CA 55.897 55.897 55.764 0.133 RESID 35 (A): CB 18.168 18.168 18.665 -0.497 RESID 35 (A): H 8.880 8.880 8.693 0.187 RESID 36 (S): N 112.915 112.915 113.842 -0.927 RESID 36 (S): HA 4.273 4.273 4.030 0.243 RESID 36 (S): CA 61.473 61.473 61.542 -0.070 RESID 36 (S): CB 62.441 62.441 62.877 -0.435 RESID 36 (S): H 8.413 8.413 8.605 -0.192 RESID 37 (Q): N 121.627 121.627 121.097 0.530 RESID 37 (Q): HA 4.276 4.276 4.164 0.112 RESID 37 (Q): CA 58.708 58.708 58.700 0.008 RESID 37 (Q): CB 29.193 29.193 29.033 0.160 RESID 37 (Q): H 7.639 7.639 7.632 0.007 RESID 38 (L): N 119.757 119.757 120.463 -0.706 RESID 38 (L): HA 3.827 3.827 3.810 0.017 RESID 38 (L): CA 57.999 57.999 57.421 0.578 RESID 38 (L): CB 41.026 41.026 41.595 -0.569 RESID 38 (L): H 8.351 8.351 8.437 -0.086 RESID 39 (D): N 122.097 122.097 119.599 2.498 RESID 39 (D): HA 4.436 4.436 4.327 0.109 RESID 39 (D): CA 57.780 57.780 57.810 -0.031 RESID 39 (D): CB 40.372 40.372 40.922 -0.550 RESID 39 (D): H 7.962 7.962 8.173 -0.211 RESID 40 (D): N 122.033 122.033 118.090 3.943 RESID 40 (D): HA 4.490 4.490 4.496 -0.006 RESID 40 (D): CA 57.890 57.890 55.714 2.176 RESID 40 (D): CB 40.260 40.260 40.821 -0.561 RESID 40 (D): H 8.052 8.052 7.402 0.650 RESID 41 (M): N 121.130 121.130 118.079 3.051 RESID 41 (M): HA 4.191 4.191 4.132 0.059 RESID 41 (M): CA 57.798 57.798 57.425 0.373 RESID 41 (M): CB 31.529 31.529 31.594 -0.065 RESID 41 (M): H 8.708 8.708 8.110 0.598 RESID 42 (S): N 116.303 116.303 112.880 3.423 RESID 42 (S): HA 4.301 4.301 4.232 0.069 RESID 42 (S): CA 62.145 62.145 61.460 0.685 RESID 42 (S): CB 62.835 62.835 62.625 0.210 RESID 42 (S): H 8.364 8.364 7.645 0.719 RESID 43 (T): N 119.136 119.136 118.523 0.613 RESID 43 (T): HA 4.051 4.051 4.086 -0.035 RESID 43 (T): CA 66.673 66.673 66.661 0.012 RESID 43 (T): CB 68.635 68.635 68.821 -0.186 RESID 43 (T): H 7.944 7.944 7.546 0.398 RESID 44 (I): N 122.789 122.789 121.053 1.736 RESID 44 (I): HA 3.948 3.948 3.829 0.119 RESID 44 (I): CA 64.647 64.647 65.195 -0.548 RESID 44 (I): CB 38.047 38.047 37.522 0.525 RESID 44 (I): H 7.856 7.856 7.390 0.466 RESID 45 (A): N 124.903 124.903 118.889 6.014 RESID 45 (A): HA 4.134 4.134 4.118 0.016 RESID 45 (A): CA 56.079 56.079 54.025 2.054 RESID 45 (A): CB 18.978 18.978 18.296 0.682 RESID 45 (A): H 8.868 8.868 7.977 0.891 RESID 46 (Q): N 116.435 116.435 117.667 -1.232 RESID 46 (Q): HA 4.064 4.064 4.246 -0.182 RESID 46 (Q): CA 58.973 58.973 57.522 1.451 RESID 46 (Q): CB 28.320 28.320 29.923 -1.603 RESID 46 (Q): H 8.253 8.253 7.722 0.531 RESID 47 (S): N 116.211 116.211 117.419 -1.208 RESID 47 (S): HA 4.249 4.249 4.163 0.086 RESID 47 (S): CA 61.766 61.766 62.277 -0.511 RESID 47 (S): CB 62.874 62.874 63.020 -0.146 RESID 47 (S): H 8.242 8.242 8.716 -0.474 RESID 48 (M): N 122.179 122.179 120.232 1.947 RESID 48 (M): HA 4.109 4.109 4.089 0.020 RESID 48 (M): CA 57.695 57.695 58.080 -0.385 RESID 48 (M): CB 31.370 31.370 31.510 -0.140 RESID 48 (M): H 8.198 8.198 7.789 0.409 RESID 49 (V): N 118.918 118.918 119.301 -0.383 RESID 49 (V): HA 3.279 3.279 3.623 -0.344 RESID 49 (V): CA 67.937 67.937 67.322 0.615 RESID 49 (V): CB 31.553 31.553 31.160 0.393 RESID 49 (V): H 7.791 7.791 8.215 -0.424 RESID 50 (Q): N 118.407 118.407 118.934 -0.527 RESID 50 (Q): HA 4.092 4.092 3.974 0.118 RESID 50 (Q): CA 59.126 59.126 59.235 -0.109 RESID 50 (Q): CB 28.203 28.203 28.318 -0.115 RESID 50 (Q): H 8.206 8.206 8.370 -0.164 RESID 51 (S): N 117.680 117.680 117.049 0.631 RESID 51 (S): HA 4.209 4.209 4.189 0.020 RESID 51 (S): CA 62.766 62.766 62.371 0.395 RESID 51 (S): CB 63.014 63.014 62.899 0.115 RESID 51 (S): H 8.394 8.394 8.033 0.361 RESID 52 (I): N 123.233 123.233 121.376 1.857 RESID 52 (I): HA 3.563 3.563 3.731 -0.168 RESID 52 (I): CA 64.881 64.881 64.791 0.090 RESID 52 (I): CB 37.871 37.871 37.665 0.206 RESID 52 (I): H 8.135 8.135 7.745 0.390 RESID 53 (Q): N 119.911 119.911 120.166 -0.255 RESID 53 (Q): HA 3.925 3.925 4.020 -0.095 RESID 53 (Q): CA 59.571 59.571 59.206 0.365 RESID 53 (Q): CB 27.933 27.933 28.232 -0.299 RESID 53 (Q): H 8.600 8.600 8.506 0.094 RESID 54 (S): N 115.414 115.414 114.251 1.163 RESID 54 (S): HA 4.308 4.308 4.295 0.013 RESID 54 (S): CA 61.468 61.468 61.056 0.412 RESID 54 (S): CB 62.950 62.950 62.955 -0.005 RESID 54 (S): H 8.304 8.304 8.234 0.070 RESID 55 (L): N 121.576 121.576 122.520 -0.944 RESID 55 (L): HA 4.065 4.065 4.271 -0.206 RESID 55 (L): CA 57.713 57.713 56.923 0.790 RESID 55 (L): CB 42.353 42.353 42.137 0.216 RESID 55 (L): H 7.881 7.881 7.080 0.801 RESID 56 (A): N 121.244 121.244 120.025 1.219 RESID 56 (A): HA 4.232 4.232 4.228 0.004 RESID 56 (A): CA 54.401 54.401 54.150 0.251 RESID 56 (A): CB 18.262 18.262 18.885 -0.623 RESID 56 (A): H 8.007 8.007 8.246 -0.239 RESID 57 (A): N 121.370 121.370 120.156 1.214 RESID 57 (A): HA 4.213 4.213 4.227 -0.014 RESID 57 (A): CA 54.516 54.516 53.625 0.891 RESID 57 (A): CB 18.540 18.540 19.641 -1.101 RESID 57 (A): H 8.026 8.026 7.634 0.392 RESID 58 (Q): N 114.464 114.464 117.027 -2.563 RESID 58 (Q): HA 4.344 4.344 4.461 -0.117 RESID 58 (Q): CA 56.027 56.027 55.300 0.727 RESID 58 (Q): CB 29.687 29.687 29.423 0.264 RESID 58 (Q): H 7.759 7.759 8.287 -0.528 RESID 59 (G): N 108.318 108.318 108.422 -0.104 RESID 59 (G): CA 46.136 46.136 45.672 0.464 RESID 59 (G): H 7.905 7.905 7.706 0.199 RESID 60 (R): N 118.325 118.325 120.628 -2.303 RESID 60 (R): HA 4.526 4.526 4.724 -0.198 RESID 60 (R): CA 55.728 55.728 55.374 0.354 RESID 60 (R): CB 31.690 31.690 32.634 -0.944 RESID 60 (R): H 8.097 8.097 8.387 -0.290 RESID 61 (T): N 116.640 116.640 117.926 -1.286 RESID 61 (T): HA 4.782 4.782 4.435 0.347 RESID 61 (T): CA 63.339 63.339 62.028 1.311 RESID 61 (T): CB 68.819 68.819 69.711 -0.892 RESID 61 (T): H 8.038 8.038 8.265 -0.227 RESID 62 (S): N 119.882 119.882 115.304 4.578 RESID 62 (S): HA 4.899 4.899 4.309 0.590 RESID 62 (S): CA 56.263 56.263 58.490 -2.227 RESID 62 (S): CB 63.827 63.827 62.948 0.879 RESID 62 (S): H 7.792 7.792 8.042 -0.250 RESID 63 (P): HA 4.299 4.299 4.274 0.025 RESID 63 (P): CA 65.816 65.816 65.051 0.765 RESID 63 (P): CB 32.217 32.217 31.974 0.243 RESID 64 (N): HA 4.547 4.547 4.505 0.042 RESID 64 (N): CA 56.195 56.195 56.415 -0.220 RESID 64 (N): CB 38.070 38.070 37.883 0.187 RESID 65 (K): N 121.063 121.063 120.455 0.608 RESID 65 (K): HA 4.182 4.182 4.128 0.054 RESID 65 (K): CA 58.552 58.552 58.308 0.244 RESID 65 (K): CB 32.707 32.707 31.950 0.757 RESID 65 (K): H 7.762 7.762 7.732 0.030 RESID 66 (L): N 119.082 119.082 117.991 1.091 RESID 66 (L): HA 4.063 4.063 4.392 -0.329 RESID 66 (L): CA 57.998 57.998 57.069 0.929 RESID 66 (L): CB 41.461 41.461 41.050 0.411 RESID 66 (L): H 7.934 7.934 7.480 0.454 RESID 67 (Q): N 119.220 119.220 114.721 4.499 RESID 67 (Q): HA 4.207 4.207 4.632 -0.425 RESID 67 (Q): CA 59.087 59.087 55.798 3.289 RESID 67 (Q): CB 28.215 28.215 29.255 -1.040 RESID 67 (Q): H 8.201 8.201 7.591 0.610 RESID 68 (A): N 121.749 121.749 122.474 -0.725 RESID 68 (A): HA 4.179 4.179 4.408 -0.229 RESID 68 (A): CA 55.275 55.275 54.321 0.954 RESID 68 (A): CB 18.105 18.105 20.500 -2.395 RESID 68 (A): H 7.739 7.739 7.868 -0.129 RESID 69 (L): N 120.591 120.591 118.611 1.980 RESID 69 (L): HA 3.995 3.995 3.894 0.101 RESID 69 (L): CA 57.974 57.974 56.883 1.091 RESID 69 (L): CB 41.338 41.338 41.176 0.162 RESID 69 (L): H 7.888 7.888 8.432 -0.544 RESID 70 (N): N 119.586 119.586 116.977 2.609 RESID 70 (N): HA 4.531 4.531 5.197 -0.666 RESID 70 (N): CA 57.020 57.020 55.959 1.061 RESID 70 (N): CB 38.848 38.848 38.128 0.720 RESID 70 (N): H 8.356 8.356 8.588 -0.232 RESID 71 (M): N 117.354 117.354 118.853 -1.499 RESID 71 (M): HA 4.271 4.271 4.599 -0.328 RESID 71 (M): CA 59.088 59.088 58.153 0.935 RESID 71 (M): CB 32.746 32.746 32.926 -0.180 RESID 71 (M): H 8.207 8.207 7.653 0.554 RESID 72 (A): N 123.354 123.354 123.501 -0.147 RESID 72 (A): HA 4.074 4.074 3.979 0.095 RESID 72 (A): CA 55.127 55.127 55.209 -0.082 RESID 72 (A): CB 18.157 18.157 18.169 -0.012 RESID 72 (A): H 8.075 8.075 7.768 0.307 RESID 73 (F): N 120.968 120.968 116.680 4.288 RESID 73 (F): HA 4.518 4.518 4.613 -0.095 RESID 73 (F): CA 59.432 59.432 58.231 1.201 RESID 73 (F): CB 39.597 39.597 37.837 1.760 RESID 73 (F): H 8.546 8.546 7.847 0.699 RESID 74 (A): N 119.865 119.865 122.861 -2.996 RESID 74 (A): HA 3.741 3.741 3.535 0.206 RESID 74 (A): CA 55.394 55.394 54.511 0.883 RESID 74 (A): CB 20.409 20.409 17.928 2.481 RESID 74 (A): H 8.593 8.593 7.412 1.181 RESID 75 (S): N 112.870 112.870 113.694 -0.824 RESID 75 (S): HA 3.581 3.581 3.893 -0.312 RESID 75 (S): CA 61.879 61.879 61.270 0.609 RESID 75 (S): CB 62.010 62.010 62.390 -0.380 RESID 75 (S): H 8.501 8.501 8.108 0.393 RESID 76 (S): N 118.492 118.492 116.985 1.507 RESID 76 (S): HA 4.301 4.301 4.371 -0.070 RESID 76 (S): CA 62.748 62.748 61.102 1.645 RESID 76 (S): CB 63.013 63.013 63.225 -0.212 RESID 76 (S): H 8.152 8.152 7.495 0.657 RESID 77 (M): N 120.358 120.358 121.656 -1.298 RESID 77 (M): HA 3.999 3.999 4.343 -0.344 RESID 77 (M): CA 60.024 60.024 58.866 1.158 RESID 77 (M): CB 34.657 34.657 32.415 2.242 RESID 77 (M): H 8.130 8.130 8.013 0.117 RESID 78 (A): N 121.547 121.547 122.287 -0.740 RESID 78 (A): HA 3.926 3.926 4.006 -0.080 RESID 78 (A): CA 55.596 55.596 55.937 -0.341 RESID 78 (A): CB 20.399 20.399 18.002 2.397 RESID 78 (A): H 8.534 8.534 7.925 0.609 RESID 79 (E): N 116.654 116.654 118.164 -1.510 RESID 79 (E): HA 3.980 3.980 4.023 -0.043 RESID 79 (E): CA 59.402 59.402 59.436 -0.034 RESID 79 (E): CB 29.823 29.823 29.397 0.426 RESID 79 (E): H 7.557 7.557 8.044 -0.487 RESID 80 (I): N 118.293 118.293 119.530 -1.237 RESID 80 (I): HA 3.958 3.958 3.981 -0.023 RESID 80 (I): CA 63.785 63.785 64.222 -0.437 RESID 80 (I): CB 38.307 38.307 38.014 0.293 RESID 80 (I): H 7.239 7.239 7.281 -0.042 RESID 81 (A): N 121.511 121.511 123.410 -1.899 RESID 81 (A): HA 3.960 3.960 4.011 -0.051 RESID 81 (A): CA 54.738 54.738 54.746 -0.008 RESID 81 (A): CB 17.957 17.957 18.637 -0.680 RESID 81 (A): H 8.595 8.595 8.713 -0.118 RESID 82 (A): N 116.183 116.183 116.939 -0.756 RESID 82 (A): HA 4.288 4.288 4.246 0.042 RESID 82 (A): CA 52.601 52.601 51.786 0.815 RESID 82 (A): CB 19.394 19.394 18.852 0.542 RESID 82 (A): H 8.001 8.001 8.064 -0.063 RESID 83 (S): N 113.212 113.212 116.092 -2.880 RESID 83 (S): HA 4.319 4.319 4.457 -0.138 RESID 83 (S): CA 59.243 59.243 58.036 1.207 RESID 83 (S): CB 63.971 63.971 63.527 0.444 RESID 83 (S): H 7.391 7.391 7.464 -0.073 RESID 84 (E): N 123.385 123.385 128.208 -4.823 RESID 84 (E): HA 4.431 4.431 4.345 0.086 RESID 84 (E): CA 56.656 56.656 56.245 0.411 RESID 84 (E): CB 30.576 30.576 28.760 1.816 RESID 84 (E): H 8.421 8.421 8.954 -0.533 RESID 85 (E): N 121.674 121.674 123.905 -2.231 RESID 85 (E): HA 4.274 4.274 4.359 -0.085 RESID 85 (E): CA 57.127 57.127 56.685 0.442 RESID 85 (E): CB 30.191 30.191 30.357 -0.166 RESID 85 (E): H 8.407 8.407 8.075 0.332 RESID 86 (G): N 110.617 110.617 107.438 3.179 RESID 86 (G): CA 45.724 45.724 44.379 1.345 RESID 86 (G): H 8.564 8.564 7.687 0.877 RESID 87 (G): N 108.562 108.562 107.440 1.122 RESID 87 (G): CA 45.466 45.466 45.265 0.201 RESID 87 (G): H 8.257 8.257 8.384 -0.127 RESID 88 (G): N 107.890 107.890 112.097 -4.207 RESID 88 (G): CA 44.884 44.884 45.215 -0.331 RESID 88 (G): H 8.100 8.100 7.624 0.476 RESID 89 (S): N 115.889 115.889 119.567 -3.678 RESID 89 (S): HA 4.594 4.594 4.479 0.115 RESID 89 (S): CA 57.382 57.382 55.995 1.387 RESID 89 (S): CB 65.271 65.271 64.745 0.526 RESID 89 (S): H 8.474 8.474 8.362 0.112 RESID 90 (L): N 124.688 124.688 124.333 0.355 RESID 90 (L): HA 4.124 4.124 4.196 -0.072 RESID 90 (L): CA 58.560 58.560 57.163 1.397 RESID 90 (L): CB 41.418 41.418 42.137 -0.719 RESID 90 (L): H 8.867 8.867 8.724 0.143 RESID 91 (S): N 114.045 114.045 114.439 -0.394 RESID 91 (S): CA 61.331 61.331 61.455 -0.124 RESID 91 (S): CB 62.080 62.080 62.992 -0.912 RESID 91 (S): H 8.501 8.501 7.780 0.721 RESID 92 (T): N 121.036 121.036 119.202 1.834 RESID 92 (T): HA 4.006 4.006 4.169 -0.163 RESID 92 (T): CA 66.537 66.537 66.312 0.225 RESID 92 (T): CB 68.326 68.326 68.654 -0.329 RESID 92 (T): H 7.818 7.818 7.647 0.171 RESID 93 (K): N 120.426 120.426 122.308 -1.882 RESID 93 (K): HA 3.789 3.789 3.858 -0.069 RESID 93 (K): CA 61.114 61.114 60.056 1.058 RESID 93 (K): CB 33.469 33.469 31.918 1.551 RESID 93 (K): H 8.146 8.146 7.493 0.653 RESID 94 (T): N 111.775 111.775 112.640 -0.865 RESID 94 (T): HA 3.933 3.933 4.028 -0.095 RESID 94 (T): CA 67.228 67.228 66.591 0.637 RESID 94 (T): CB 68.083 68.083 68.481 -0.398 RESID 94 (T): H 8.881 8.881 8.331 0.550 RESID 95 (S): N 119.066 119.066 117.989 1.077 RESID 95 (S): HA 4.397 4.397 4.257 0.140 RESID 95 (S): CA 62.060 62.060 61.917 0.143 RESID 95 (S): CB 62.693 62.693 62.738 -0.045 RESID 95 (S): H 8.134 8.134 7.825 0.309 RESID 96 (S): N 121.588 121.588 120.193 1.395 RESID 96 (S): HA 4.462 4.462 4.364 0.098 RESID 96 (S): CA 62.623 62.623 62.471 0.152 RESID 96 (S): CB 62.866 62.866 63.137 -0.271 RESID 96 (S): H 8.642 8.642 7.696 0.946 RESID 97 (I): N 122.467 122.467 123.036 -0.569 RESID 97 (I): HA 3.797 3.797 3.842 -0.045 RESID 97 (I): CA 66.834 66.834 66.101 0.733 RESID 97 (I): CB 38.715 38.715 37.883 0.832 RESID 97 (I): H 8.482 8.482 8.713 -0.231 RESID 98 (A): N 122.100 122.100 122.183 -0.083 RESID 98 (A): HA 4.054 4.054 4.057 -0.003 RESID 98 (A): CA 56.228 56.228 55.561 0.667 RESID 98 (A): CB 18.417 18.417 18.212 0.205 RESID 98 (A): H 8.437 8.437 8.398 0.039 RESID 99 (S): N 115.737 115.737 115.170 0.567 RESID 99 (S): HA 4.366 4.366 4.265 0.101 RESID 99 (S): CA 62.029 62.029 62.277 -0.248 RESID 99 (S): CB 63.230 63.230 63.043 0.187 RESID 99 (S): H 8.658 8.658 8.049 0.609 RESID 100 (A): N 124.292 124.292 125.461 -1.169 RESID 100 (A): HA 4.245 4.245 3.991 0.254 RESID 100 (A): CA 55.391 55.391 55.270 0.121 RESID 100 (A): CB 18.492 18.492 18.316 0.176 RESID 100 (A): H 8.976 8.976 8.615 0.361 RESID 101 (M): N 119.143 119.143 117.523 1.620 RESID 101 (M): HA 4.054 4.054 3.996 0.058 RESID 101 (M): CA 61.026 61.026 59.784 1.242 RESID 101 (M): CB 34.483 34.483 32.742 1.741 RESID 101 (M): H 9.063 9.063 8.604 0.459 RESID 102 (S): N 116.778 116.778 115.578 1.200 RESID 102 (S): HA 4.363 4.363 4.405 -0.042 RESID 102 (S): CA 63.348 63.348 62.590 0.758 RESID 102 (S): CB 62.593 62.593 63.262 -0.669 RESID 102 (S): H 8.693 8.693 8.249 0.444 RESID 103 (N): N 117.982 117.982 119.553 -1.571 RESID 103 (N): HA 4.464 4.464 4.527 -0.063 RESID 103 (N): CA 56.662 56.662 55.929 0.733 RESID 103 (N): CB 38.517 38.517 38.653 -0.136 RESID 103 (N): H 8.108 8.108 8.501 -0.393 RESID 104 (A): N 122.272 122.272 122.540 -0.268 RESID 104 (A): HA 4.240 4.240 3.959 0.281 RESID 104 (A): CA 54.843 54.843 54.943 -0.100 RESID 104 (A): CB 18.233 18.233 18.159 0.074 RESID 104 (A): H 7.892 7.892 8.010 -0.118 RESID 105 (F): N 119.096 119.096 118.688 0.408 RESID 105 (F): HA 4.400 4.400 4.432 -0.032 RESID 105 (F): CA 63.843 63.843 61.395 2.448 RESID 105 (F): CB 39.487 39.487 38.820 0.667 RESID 105 (F): H 8.580 8.580 8.524 0.056 RESID 106 (L): N 121.540 121.540 116.371 5.169 RESID 106 (L): HA 3.736 3.736 4.209 -0.473 RESID 106 (L): CA 59.156 59.156 57.087 2.069 RESID 106 (L): CB 41.335 41.335 41.538 -0.203 RESID 106 (L): H 8.226 8.226 7.573 0.653 RESID 107 (Q): N 114.603 114.603 116.656 -2.053 RESID 107 (Q): HA 4.190 4.190 4.444 -0.254 RESID 107 (Q): CA 57.418 57.418 56.840 0.578 RESID 107 (Q): CB 29.491 29.491 28.813 0.678 RESID 107 (Q): H 8.132 8.132 7.719 0.413 RESID 108 (T): N 108.290 108.290 111.449 -3.159 RESID 108 (T): HA 4.518 4.518 4.530 -0.012 RESID 108 (T): CA 62.483 62.483 63.495 -1.012 RESID 108 (T): CB 70.390 70.390 70.333 0.057 RESID 108 (T): H 7.726 7.726 7.646 0.080 RESID 109 (T): N 113.407 113.407 113.896 -0.489 RESID 109 (T): HA 4.586 4.586 4.519 0.067 RESID 109 (T): CA 62.325 62.325 62.084 0.241 RESID 109 (T): CB 70.696 70.696 70.078 0.619 RESID 109 (T): H 8.907 8.907 8.087 0.820 RESID 110 (G): N 109.267 109.267 111.338 -2.071 RESID 110 (G): CA 45.568 45.568 45.661 -0.093 RESID 110 (G): H 8.361 8.361 8.475 -0.114 RESID 111 (V): N 119.375 119.375 119.825 -0.450 RESID 111 (V): HA 4.255 4.255 4.319 -0.064 RESID 111 (V): CA 60.882 60.882 60.556 0.326 RESID 111 (V): CB 35.436 35.436 34.433 1.003 RESID 111 (V): H 7.784 7.784 7.373 0.411 RESID 112 (V): N 125.327 125.327 126.308 -0.981 RESID 112 (V): HA 3.212 3.212 3.900 -0.688 RESID 112 (V): CA 64.479 64.479 61.131 3.348 RESID 112 (V): CB 32.696 32.696 32.961 -0.265 RESID 112 (V): H 8.747 8.747 8.136 0.611 RESID 113 (N): HA 4.502 4.502 4.535 -0.033 RESID 113 (N): CA 50.193 50.193 51.787 -1.594 RESID 113 (N): CB 37.122 37.122 37.950 -0.827 RESID 114 (Q): N 124.067 124.067 127.098 -3.031 RESID 114 (Q): HA 3.937 3.937 4.236 -0.299 RESID 114 (Q): CA 59.418 59.418 60.634 -1.216 RESID 114 (Q): CB 26.547 26.547 27.125 -0.578 RESID 114 (Q): H 8.394 8.394 8.090 0.304 RESID 115 (P): HA 4.250 4.250 4.205 0.045 RESID 115 (P): CA 66.672 66.672 65.797 0.875 RESID 115 (P): CB 31.299 31.299 31.217 0.082 RESID 116 (F): N 117.820 117.820 118.284 -0.464 RESID 116 (F): HA 4.202 4.202 4.260 -0.058 RESID 116 (F): CA 61.331 61.331 61.703 -0.372 RESID 116 (F): CB 39.519 39.519 38.844 0.675 RESID 116 (F): H 7.268 7.268 8.163 -0.895 RESID 117 (I): N 119.434 119.434 119.119 0.315 RESID 117 (I): HA 3.534 3.534 3.577 -0.043 RESID 117 (I): CA 65.747 65.747 64.501 1.246 RESID 117 (I): CB 38.195 38.195 37.693 0.502 RESID 117 (I): H 7.641 7.641 7.459 0.182 RESID 118 (N): N 119.834 119.834 117.474 2.360 RESID 118 (N): HA 4.313 4.313 4.672 -0.359 RESID 118 (N): CA 55.701 55.701 55.011 0.690 RESID 118 (N): CB 37.521 37.521 38.344 -0.823 RESID 118 (N): H 8.985 8.985 8.428 0.557 RESID 119 (E): N 121.164 121.164 120.747 0.417 RESID 119 (E): HA 4.023 4.023 4.266 -0.243 RESID 119 (E): CA 59.637 59.637 58.784 0.853 RESID 119 (E): CB 29.716 29.716 30.092 -0.376 RESID 119 (E): H 8.090 8.090 7.345 0.745 RESID 120 (I): N 117.906 117.906 119.474 -1.568 RESID 120 (I): HA 3.754 3.754 3.671 0.083 RESID 120 (I): CA 62.968 62.968 63.894 -0.926 RESID 120 (I): CB 35.814 35.814 36.784 -0.970 RESID 120 (I): H 8.025 8.025 8.400 -0.375 RESID 121 (T): N 112.720 112.720 112.815 -0.095 RESID 121 (T): HA 3.767 3.767 3.875 -0.108 RESID 121 (T): CA 67.203 67.203 66.100 1.103 RESID 121 (T): CB 68.380 68.380 68.425 -0.045 RESID 121 (T): H 8.665 8.665 7.791 0.874 RESID 122 (Q): N 123.165 123.165 121.134 2.031 RESID 122 (Q): HA 4.088 4.088 4.165 -0.077 RESID 122 (Q): CA 59.262 59.262 58.234 1.028 RESID 122 (Q): CB 28.161 28.161 28.341 -0.180 RESID 122 (Q): H 8.128 8.128 7.935 0.193 RESID 123 (L): N 120.702 120.702 120.964 -0.262 RESID 123 (L): HA 3.923 3.923 3.816 0.107 RESID 123 (L): CA 58.118 58.118 57.913 0.204 RESID 123 (L): CB 42.990 42.990 40.819 2.171 RESID 123 (L): H 8.173 8.173 7.774 0.399 RESID 124 (V): N 118.840 118.840 118.113 0.727 RESID 124 (V): HA 3.615 3.615 3.867 -0.252 RESID 124 (V): CA 67.324 67.324 66.536 0.788 RESID 124 (V): CB 31.553 31.553 31.461 0.092 RESID 124 (V): H 8.742 8.742 8.438 0.304 RESID 125 (S): N 112.613 112.613 115.582 -2.969 RESID 125 (S): HA 4.050 4.050 4.153 -0.103 RESID 125 (S): CA 62.568 62.568 61.883 0.685 RESID 125 (S): CB 62.960 62.960 62.904 0.056 RESID 125 (S): H 7.883 7.883 7.492 0.391 RESID 126 (M): N 120.939 120.939 121.885 -0.946 RESID 126 (M): HA 4.052 4.052 4.020 0.032 RESID 126 (M): CA 59.009 59.009 58.724 0.285 RESID 126 (M): CB 32.780 32.780 32.179 0.601 RESID 126 (M): H 8.091 8.091 8.415 -0.324 RESID 127 (F): N 118.732 118.732 117.684 1.048 RESID 127 (F): HA 4.465 4.465 4.129 0.336 RESID 127 (F): CA 60.596 60.596 61.018 -0.422 RESID 127 (F): CB 38.911 38.911 37.933 0.978 RESID 127 (F): H 8.755 8.755 8.310 0.445 RESID 128 (A): N 121.647 121.647 121.315 0.332 RESID 128 (A): HA 4.217 4.217 4.007 0.210 RESID 128 (A): CA 54.504 54.504 54.762 -0.258 RESID 128 (A): CB 19.557 19.557 18.458 1.099 RESID 128 (A): H 8.638 8.638 7.829 0.809 RESID 129 (Q): N 115.892 115.892 119.983 -4.091 RESID 129 (Q): HA 4.223 4.223 4.111 0.112 RESID 129 (Q): CA 57.240 57.240 58.301 -1.062 RESID 129 (Q): CB 29.377 29.377 28.689 0.688 RESID 129 (Q): H 7.789 7.789 8.306 -0.517 RESID 130 (A): N 122.349 122.349 119.112 3.237 RESID 130 (A): HA 4.271 4.271 4.487 -0.216 RESID 130 (A): CA 53.907 53.907 51.085 2.822 RESID 130 (A): CB 18.985 18.985 18.901 0.084 RESID 130 (A): H 7.791 7.791 7.939 -0.148 RESID 131 (G): N 106.497 106.497 108.638 -2.141 RESID 131 (G): CA 45.772 45.772 45.315 0.457 RESID 131 (G): H 8.157 8.157 7.886 0.271 RESID 132 (M): N 119.229 119.229 116.578 2.651 RESID 132 (M): HA 4.473 4.473 4.644 -0.171 RESID 132 (M): CA 55.973 55.973 55.471 0.502 RESID 132 (M): CB 33.129 33.129 33.729 -0.600 RESID 132 (M): H 7.929 7.929 7.687 0.242 RESID 133 (N): N 118.982 118.982 119.784 -0.802 RESID 133 (N): HA 4.741 4.741 4.892 -0.151 RESID 133 (N): CA 53.368 53.368 53.306 0.062 RESID 133 (N): CB 39.349 39.349 40.616 -1.267 RESID 133 (N): H 8.334 8.334 7.754 0.580 RESID 134 (D): N 120.983 120.983 122.175 -1.192 RESID 134 (D): HA 4.643 4.643 4.697 -0.054 RESID 134 (D): CA 54.507 54.507 54.471 0.036 RESID 134 (D): CB 41.283 41.283 40.904 0.380 RESID 134 (D): H 8.282 8.282 8.648 -0.366 RESID 135 (V): N 119.922 119.922 118.129 1.793 RESID 135 (V): HA 4.197 4.197 3.726 0.471 RESID 135 (V): CA 62.327 62.327 63.206 -0.879 RESID 135 (V): CB 32.714 32.714 31.113 1.601 RESID 135 (V): H 8.080 8.080 7.766 0.314 RESID 136 (S): N 119.994 119.994 114.737 5.257 RESID 136 (S): HA 4.459 4.459 4.024 0.435 RESID 136 (S): CA 58.412 58.412 59.045 -0.633 RESID 136 (S): CB 64.068 64.068 62.927 1.141 RESID 136 (S): H 8.397 8.397 8.823 -0.426 N HA C CA CB H RESID 4 (N): 4.731 ----- ----- 0.609 ----- -0.372 RESID 6 (H): ----- 0.141 ----- 0.297 2.380 ----- RESID 7 (T): -6.500 -0.029 ----- 1.308 -0.795 0.553 RESID 8 (T): -4.054 0.036 ----- -0.870 0.819 -0.157 RESID 9 (P): ----- -0.088 ----- -0.699 0.202 ----- RESID 10 (W): -3.649 0.276 ----- -1.496 2.485 -0.259 RESID 11 (T): -7.716 -0.238 ----- -0.389 0.458 -0.427 RESID 12 (N): -2.149 -0.083 ----- -0.315 -0.424 -0.065 RESID 13 (P): ----- -0.087 ----- -0.406 0.480 ----- RESID 14 (G): 2.443 ----- ----- 0.431 ----- -0.154 RESID 15 (L): 1.423 0.162 ----- 0.854 0.128 0.128 RESID 16 (A): -1.064 -0.011 ----- 0.914 1.254 -0.184 RESID 17 (E): -2.419 -0.004 ----- -0.162 0.274 -0.217 RESID 18 (N): 0.169 0.065 ----- -0.642 -0.352 0.020 RESID 19 (F): -0.916 -0.182 ----- 0.660 0.608 0.841 RESID 20 (M): -0.044 0.530 ----- 0.222 0.800 0.305 RESID 21 (N): -0.016 0.134 ----- -0.649 -0.704 -0.195 RESID 22 (S): 0.301 0.060 ----- 0.281 -0.026 -0.017 RESID 23 (F): 0.816 -0.040 ----- -0.329 0.175 0.984 RESID 24 (M): 0.191 0.494 ----- -2.915 -1.456 -0.346 RESID 25 (Q): 1.732 -0.068 ----- 0.949 0.276 -0.082 RESID 26 (G): 0.623 ----- ----- 0.686 ----- 0.006 RESID 27 (L): 0.458 -0.273 ----- 1.299 0.847 0.108 RESID 28 (S): -3.454 -0.056 ----- 1.177 0.388 -0.030 RESID 29 (S): -0.175 0.322 ----- -0.328 1.233 0.023 RESID 30 (M): 0.732 0.081 ----- 1.706 1.485 0.223 RESID 31 (P): ----- 0.039 ----- 0.358 0.165 ----- RESID 32 (G): -1.430 ----- ----- 0.251 ----- -0.366 RESID 33 (F): -4.851 0.199 ----- -1.205 1.593 0.274 RESID 34 (T): -2.701 -0.061 ----- 0.251 -0.931 0.563 RESID 35 (A): -3.049 0.072 ----- 0.133 -0.497 0.187 RESID 36 (S): -0.927 0.243 ----- -0.070 -0.435 -0.192 RESID 37 (Q): 0.530 0.112 ----- 0.008 0.160 0.007 RESID 38 (L): -0.706 0.017 ----- 0.578 -0.569 -0.086 RESID 39 (D): 2.498 0.109 ----- -0.031 -0.550 -0.211 RESID 40 (D): 3.943 -0.006 ----- 2.176 -0.561 0.650 RESID 41 (M): 3.051 0.059 ----- 0.373 -0.065 0.598 RESID 42 (S): 3.423 0.069 ----- 0.685 0.210 0.719 RESID 43 (T): 0.613 -0.035 ----- 0.012 -0.186 0.398 RESID 44 (I): 1.736 0.119 ----- -0.548 0.525 0.466 RESID 45 (A): 6.014 0.016 ----- 2.054 0.682 0.891 RESID 46 (Q): -1.232 -0.182 ----- 1.451 -1.603 0.531 RESID 47 (S): -1.208 0.086 ----- -0.511 -0.146 -0.474 RESID 48 (M): 1.947 0.020 ----- -0.385 -0.140 0.409 RESID 49 (V): -0.383 -0.344 ----- 0.615 0.393 -0.424 RESID 50 (Q): -0.527 0.118 ----- -0.109 -0.115 -0.164 RESID 51 (S): 0.631 0.020 ----- 0.395 0.115 0.361 RESID 52 (I): 1.857 -0.168 ----- 0.090 0.206 0.390 RESID 53 (Q): -0.255 -0.095 ----- 0.365 -0.299 0.094 RESID 54 (S): 1.163 0.013 ----- 0.412 -0.005 0.070 RESID 55 (L): -0.944 -0.206 ----- 0.790 0.216 0.801 RESID 56 (A): 1.219 0.004 ----- 0.251 -0.623 -0.239 RESID 57 (A): 1.214 -0.014 ----- 0.891 -1.101 0.392 RESID 58 (Q): -2.563 -0.117 ----- 0.727 0.264 -0.528 RESID 59 (G): -0.104 ----- ----- 0.464 ----- 0.199 RESID 60 (R): -2.303 -0.198 ----- 0.354 -0.944 -0.290 RESID 61 (T): -1.286 0.347 ----- 1.311 -0.892 -0.227 RESID 62 (S): 4.578 0.590 ----- -2.227 0.879 -0.250 RESID 63 (P): ----- 0.025 ----- 0.765 0.243 ----- RESID 64 (N): ----- 0.042 ----- -0.220 0.187 ----- RESID 65 (K): 0.608 0.054 ----- 0.244 0.757 0.030 RESID 66 (L): 1.091 -0.329 ----- 0.929 0.411 0.454 RESID 67 (Q): 4.499 -0.425 ----- 3.289 -1.040 0.610 RESID 68 (A): -0.725 -0.229 ----- 0.954 -2.395 -0.129 RESID 69 (L): 1.980 0.101 ----- 1.091 0.162 -0.544 RESID 70 (N): 2.609 -0.666 ----- 1.061 0.720 -0.232 RESID 71 (M): -1.499 -0.328 ----- 0.935 -0.180 0.554 RESID 72 (A): -0.147 0.095 ----- -0.082 -0.012 0.307 RESID 73 (F): 4.288 -0.095 ----- 1.201 1.760 0.699 RESID 74 (A): -2.996 0.206 ----- 0.883 2.481 1.181 RESID 75 (S): -0.824 -0.312 ----- 0.609 -0.380 0.393 RESID 76 (S): 1.507 -0.070 ----- 1.645 -0.212 0.657 RESID 77 (M): -1.298 -0.344 ----- 1.158 2.242 0.117 RESID 78 (A): -0.740 -0.080 ----- -0.341 2.397 0.609 RESID 79 (E): -1.510 -0.043 ----- -0.034 0.426 -0.487 RESID 80 (I): -1.237 -0.023 ----- -0.437 0.293 -0.042 RESID 81 (A): -1.899 -0.051 ----- -0.008 -0.680 -0.118 RESID 82 (A): -0.756 0.042 ----- 0.815 0.542 -0.063 RESID 83 (S): -2.880 -0.138 ----- 1.207 0.444 -0.073 RESID 84 (E): -4.823 0.086 ----- 0.411 1.816 -0.533 RESID 85 (E): -2.231 -0.085 ----- 0.442 -0.166 0.332 RESID 86 (G): 3.179 ----- ----- 1.345 ----- 0.877 RESID 87 (G): 1.122 ----- ----- 0.201 ----- -0.127 RESID 88 (G): -4.207 ----- ----- -0.331 ----- 0.476 RESID 89 (S): -3.678 0.115 ----- 1.387 0.526 0.112 RESID 90 (L): 0.355 -0.072 ----- 1.397 -0.719 0.143 RESID 91 (S): -0.394 ----- ----- -0.124 -0.912 0.721 RESID 92 (T): 1.834 -0.163 ----- 0.225 -0.329 0.171 RESID 93 (K): -1.882 -0.069 ----- 1.058 1.551 0.653 RESID 94 (T): -0.865 -0.095 ----- 0.637 -0.398 0.550 RESID 95 (S): 1.077 0.140 ----- 0.143 -0.045 0.309 RESID 96 (S): 1.395 0.098 ----- 0.152 -0.271 0.946 RESID 97 (I): -0.569 -0.045 ----- 0.733 0.832 -0.231 RESID 98 (A): -0.083 -0.003 ----- 0.667 0.205 0.039 RESID 99 (S): 0.567 0.101 ----- -0.248 0.187 0.609 RESID 100 (A): -1.169 0.254 ----- 0.121 0.176 0.361 RESID 101 (M): 1.620 0.058 ----- 1.242 1.741 0.459 RESID 102 (S): 1.200 -0.042 ----- 0.758 -0.669 0.444 RESID 103 (N): -1.571 -0.063 ----- 0.733 -0.136 -0.393 RESID 104 (A): -0.268 0.281 ----- -0.100 0.074 -0.118 RESID 105 (F): 0.408 -0.032 ----- 2.448 0.667 0.056 RESID 106 (L): 5.169 -0.473 ----- 2.069 -0.203 0.653 RESID 107 (Q): -2.053 -0.254 ----- 0.578 0.678 0.413 RESID 108 (T): -3.159 -0.012 ----- -1.012 0.057 0.080 RESID 109 (T): -0.489 0.067 ----- 0.241 0.619 0.820 RESID 110 (G): -2.071 ----- ----- -0.093 ----- -0.114 RESID 111 (V): -0.450 -0.064 ----- 0.326 1.003 0.411 RESID 112 (V): -0.981 -0.688 ----- 3.348 -0.265 0.611 RESID 113 (N): ----- -0.033 ----- -1.594 -0.827 ----- RESID 114 (Q): -3.031 -0.299 ----- -1.216 -0.578 0.304 RESID 115 (P): ----- 0.045 ----- 0.875 0.082 ----- RESID 116 (F): -0.464 -0.058 ----- -0.372 0.675 -0.895 RESID 117 (I): 0.315 -0.043 ----- 1.246 0.502 0.182 RESID 118 (N): 2.360 -0.359 ----- 0.690 -0.823 0.557 RESID 119 (E): 0.417 -0.243 ----- 0.853 -0.376 0.745 RESID 120 (I): -1.568 0.083 ----- -0.926 -0.970 -0.375 RESID 121 (T): -0.095 -0.108 ----- 1.103 -0.045 0.874 RESID 122 (Q): 2.031 -0.077 ----- 1.028 -0.180 0.193 RESID 123 (L): -0.262 0.107 ----- 0.204 2.171 0.399 RESID 124 (V): 0.727 -0.252 ----- 0.788 0.092 0.304 RESID 125 (S): -2.969 -0.103 ----- 0.685 0.056 0.391 RESID 126 (M): -0.946 0.032 ----- 0.285 0.601 -0.324 RESID 127 (F): 1.048 0.336 ----- -0.422 0.978 0.445 RESID 128 (A): 0.332 0.210 ----- -0.258 1.099 0.809 RESID 129 (Q): -4.091 0.112 ----- -1.062 0.688 -0.517 RESID 130 (A): 3.237 -0.216 ----- 2.822 0.084 -0.148 RESID 131 (G): -2.141 ----- ----- 0.457 ----- 0.271 RESID 132 (M): 2.651 -0.171 ----- 0.502 -0.600 0.242 RESID 133 (N): -0.802 -0.151 ----- 0.062 -1.267 0.580 RESID 134 (D): -1.192 -0.054 ----- 0.036 0.380 -0.366 RESID 135 (V): 1.793 0.471 ----- -0.879 1.601 0.314 RESID 136 (S): 5.257 0.435 ----- -0.633 1.141 -0.426 DATA CS_STAT_INFO N RMS: 2.367 ppm Count: 124 Average Difference: 0.153 +/- 2.372 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 139 Average Difference: 0.004 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 133 Average Difference: -0.383 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 122 Average Difference: -0.204 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 124 Average Difference: -0.173 +/- 0.415 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.920 0.350 RESID 4 (N): N 124.122 124.122 118.901 5.221 RESID 4 (N): CA 54.827 54.827 54.701 0.126 RESID 4 (N): H 7.979 7.979 8.346 -0.367 RESID 6 (H): HA 4.692 4.692 4.569 0.123 RESID 6 (H): CA 56.068 56.068 55.595 0.473 RESID 6 (H): CB 31.102 31.102 30.578 0.524 RESID 7 (T): N 115.462 115.462 118.319 -2.857 RESID 7 (T): HA 4.312 4.312 4.153 0.159 RESID 7 (T): CA 62.316 62.316 61.821 0.495 RESID 7 (T): CB 69.849 69.849 68.462 1.387 RESID 7 (T): H 8.132 8.132 8.363 -0.231 RESID 8 (T): N 115.752 115.752 117.591 -1.839 RESID 8 (T): HA 4.164 4.164 4.322 -0.158 RESID 8 (T): CA 58.419 58.419 58.280 0.139 RESID 8 (T): CB 69.385 69.385 69.124 0.261 RESID 8 (T): H 7.981 7.981 7.763 0.218 RESID 9 (P): HA 3.952 3.952 3.855 0.097 RESID 9 (P): CA 63.035 63.035 63.965 -0.930 RESID 9 (P): CB 30.659 30.659 30.483 0.176 RESID 10 (W): N 111.703 111.703 115.159 -3.456 RESID 10 (W): HA 4.896 4.896 4.750 0.146 RESID 10 (W): CA 54.469 54.469 55.475 -1.006 RESID 10 (W): CB 31.246 31.246 28.910 2.336 RESID 10 (W): H 6.710 6.710 7.179 -0.469 RESID 11 (T): N 106.459 106.459 111.017 -4.558 RESID 11 (T): HA 3.893 3.893 4.104 -0.211 RESID 11 (T): CA 64.050 64.050 64.270 -0.220 RESID 11 (T): CB 69.312 69.312 69.254 0.058 RESID 11 (T): H 7.197 7.197 7.467 -0.270 RESID 12 (N): N 116.465 116.465 119.625 -3.160 RESID 12 (N): HA 5.108 5.108 5.143 -0.035 RESID 12 (N): CA 51.325 51.325 50.546 0.779 RESID 12 (N): CB 40.629 40.629 40.723 -0.094 RESID 12 (N): H 7.285 7.285 7.567 -0.282 RESID 13 (P): HA 4.199 4.199 4.356 -0.157 RESID 13 (P): CA 65.511 65.511 65.824 -0.313 RESID 13 (P): CB 32.552 32.552 32.135 0.417 RESID 14 (G): N 109.155 109.155 105.721 3.434 RESID 14 (G): CA 47.154 47.154 46.797 0.357 RESID 14 (G): H 8.364 8.364 8.223 0.141 RESID 15 (L): N 124.654 124.654 123.508 1.146 RESID 15 (L): HA 4.337 4.337 4.033 0.304 RESID 15 (L): CA 57.547 57.547 57.375 0.172 RESID 15 (L): CB 41.670 41.670 41.559 0.111 RESID 15 (L): H 7.910 7.910 8.356 -0.446 RESID 16 (A): N 121.271 121.271 122.149 -0.878 RESID 16 (A): HA 4.004 4.004 4.082 -0.078 RESID 16 (A): CA 56.430 56.430 55.345 1.085 RESID 16 (A): CB 19.453 19.453 18.169 1.284 RESID 16 (A): H 8.440 8.440 8.616 -0.176 RESID 17 (E): N 117.125 117.125 119.391 -2.266 RESID 17 (E): HA 3.961 3.961 3.965 -0.004 RESID 17 (E): CA 59.613 59.613 59.742 -0.129 RESID 17 (E): CB 30.002 30.002 29.431 0.571 RESID 17 (E): H 7.971 7.971 8.109 -0.138 RESID 18 (N): N 118.526 118.526 117.692 0.834 RESID 18 (N): HA 4.543 4.543 4.460 0.083 RESID 18 (N): CA 56.296 56.296 56.824 -0.527 RESID 18 (N): CB 38.322 38.322 38.683 -0.361 RESID 18 (N): H 8.071 8.071 8.271 -0.200 RESID 19 (F): N 122.197 122.197 123.213 -1.016 RESID 19 (F): HA 3.875 3.875 4.020 -0.145 RESID 19 (F): CA 62.300 62.300 61.826 0.474 RESID 19 (F): CB 39.499 39.499 38.882 0.617 RESID 19 (F): H 9.658 9.658 8.842 0.816 RESID 20 (M): N 118.488 118.488 116.786 1.702 RESID 20 (M): HA 4.432 4.432 3.759 0.673 RESID 20 (M): CA 57.732 57.732 57.450 0.282 RESID 20 (M): CB 31.999 31.999 31.328 0.671 RESID 20 (M): H 8.874 8.874 8.824 0.050 RESID 21 (N): N 118.434 118.434 119.107 -0.673 RESID 21 (N): HA 4.539 4.539 4.527 0.012 RESID 21 (N): CA 56.268 56.268 56.719 -0.451 RESID 21 (N): CB 37.986 37.986 38.495 -0.509 RESID 21 (N): H 8.468 8.468 7.973 0.496 RESID 22 (S): N 116.181 116.181 117.337 -1.156 RESID 22 (S): HA 4.193 4.193 4.138 0.055 RESID 22 (S): CA 62.195 62.195 62.129 0.066 RESID 22 (S): CB 62.997 62.997 63.024 -0.027 RESID 22 (S): H 7.936 7.936 8.096 -0.160 RESID 23 (F): N 125.045 125.045 124.046 0.999 RESID 23 (F): HA 4.014 4.014 4.006 0.008 RESID 23 (F): CA 60.463 60.463 60.821 -0.358 RESID 23 (F): CB 38.969 38.969 38.789 0.180 RESID 23 (F): H 9.054 9.054 8.453 0.601 RESID 24 (M): N 117.336 117.336 119.376 -2.040 RESID 24 (M): HA 4.029 4.029 3.564 0.465 RESID 24 (M): CA 56.117 56.117 59.252 -3.135 RESID 24 (M): CB 30.378 30.378 32.521 -2.143 RESID 24 (M): H 8.314 8.314 7.952 0.362 RESID 25 (Q): N 120.286 120.286 116.414 3.872 RESID 25 (Q): HA 3.982 3.982 3.978 0.004 RESID 25 (Q): CA 59.206 59.206 58.544 0.662 RESID 25 (Q): CB 28.304 28.304 28.291 0.013 RESID 25 (Q): H 8.044 8.044 8.530 -0.486 RESID 26 (G): N 107.817 107.817 107.048 0.769 RESID 26 (G): CA 47.018 47.018 46.334 0.684 RESID 26 (G): H 8.101 8.101 8.139 -0.038 RESID 27 (L): N 122.926 122.926 122.845 0.081 RESID 27 (L): HA 3.786 3.786 4.005 -0.219 RESID 27 (L): CA 57.394 57.394 56.341 1.053 RESID 27 (L): CB 42.108 42.108 41.279 0.830 RESID 27 (L): H 8.391 8.391 7.819 0.572 RESID 28 (S): N 109.497 109.497 113.021 -3.524 RESID 28 (S): HA 4.150 4.150 4.175 -0.025 RESID 28 (S): CA 61.223 61.223 60.269 0.954 RESID 28 (S): CB 63.390 63.390 62.809 0.581 RESID 28 (S): H 7.519 7.519 7.594 -0.075 RESID 29 (S): N 114.590 114.590 114.722 -0.132 RESID 29 (S): HA 4.739 4.739 4.449 0.290 RESID 29 (S): CA 58.035 58.035 58.824 -0.789 RESID 29 (S): CB 64.626 64.626 63.711 0.915 RESID 29 (S): H 7.451 7.451 7.400 0.051 RESID 30 (M): N 122.408 122.408 122.481 -0.073 RESID 30 (M): HA 4.946 4.946 4.849 0.097 RESID 30 (M): CA 53.633 53.633 52.794 0.839 RESID 30 (M): CB 32.300 32.300 32.963 -0.663 RESID 30 (M): H 7.659 7.659 7.533 0.126 RESID 31 (P): HA 4.668 4.668 4.377 0.291 RESID 31 (P): CA 62.950 62.950 63.667 -0.717 RESID 31 (P): CB 32.812 32.812 32.434 0.378 RESID 32 (G): N 106.245 106.245 107.279 -1.034 RESID 32 (G): CA 45.791 45.791 45.270 0.521 RESID 32 (G): H 8.407 8.407 8.639 -0.232 RESID 33 (F): N 116.330 116.330 119.969 -3.639 RESID 33 (F): HA 5.157 5.157 4.787 0.370 RESID 33 (F): CA 56.933 56.933 57.723 -0.790 RESID 33 (F): CB 42.112 42.112 41.056 1.056 RESID 33 (F): H 7.865 7.865 7.385 0.480 RESID 34 (T): N 113.680 113.680 113.843 -0.163 RESID 34 (T): HA 4.544 4.544 4.620 -0.076 RESID 34 (T): CA 60.409 60.409 61.116 -0.707 RESID 34 (T): CB 70.714 70.714 71.278 -0.564 RESID 34 (T): H 8.895 8.895 8.124 0.771 RESID 35 (A): N 123.074 123.074 125.224 -2.150 RESID 35 (A): HA 4.085 4.085 4.044 0.041 RESID 35 (A): CA 55.897 55.897 55.440 0.457 RESID 35 (A): CB 18.168 18.168 18.818 -0.650 RESID 35 (A): H 8.880 8.880 8.694 0.186 RESID 36 (S): N 112.915 112.915 114.393 -1.478 RESID 36 (S): HA 4.273 4.273 4.015 0.258 RESID 36 (S): CA 61.473 61.473 61.663 -0.190 RESID 36 (S): CB 62.441 62.441 62.915 -0.474 RESID 36 (S): H 8.413 8.413 8.280 0.133 RESID 37 (Q): N 121.627 121.627 120.441 1.186 RESID 37 (Q): HA 4.276 4.276 4.240 0.036 RESID 37 (Q): CA 58.708 58.708 58.401 0.307 RESID 37 (Q): CB 29.193 29.193 28.575 0.618 RESID 37 (Q): H 7.639 7.639 7.621 0.018 RESID 38 (L): N 119.757 119.757 120.676 -0.919 RESID 38 (L): HA 3.827 3.827 4.036 -0.209 RESID 38 (L): CA 57.999 57.999 57.476 0.523 RESID 38 (L): CB 41.026 41.026 40.870 0.156 RESID 38 (L): H 8.351 8.351 8.364 -0.013 RESID 39 (D): N 122.097 122.097 120.705 1.392 RESID 39 (D): HA 4.436 4.436 4.291 0.145 RESID 39 (D): CA 57.780 57.780 58.350 -0.570 RESID 39 (D): CB 40.372 40.372 40.852 -0.479 RESID 39 (D): H 7.962 7.962 8.289 -0.327 RESID 40 (D): N 122.033 122.033 120.107 1.926 RESID 40 (D): HA 4.490 4.490 4.515 -0.025 RESID 40 (D): CA 57.890 57.890 56.605 1.285 RESID 40 (D): CB 40.260 40.260 41.098 -0.838 RESID 40 (D): H 8.052 8.052 7.585 0.467 RESID 41 (M): N 121.130 121.130 118.960 2.170 RESID 41 (M): HA 4.191 4.191 4.100 0.091 RESID 41 (M): CA 57.798 57.798 59.762 -1.964 RESID 41 (M): CB 31.529 31.529 32.399 -0.870 RESID 41 (M): H 8.708 8.708 7.817 0.891 RESID 42 (S): N 116.303 116.303 115.361 0.942 RESID 42 (S): HA 4.301 4.301 4.271 0.030 RESID 42 (S): CA 62.145 62.145 61.669 0.476 RESID 42 (S): CB 62.835 62.835 62.609 0.226 RESID 42 (S): H 8.364 8.364 8.295 0.069 RESID 43 (T): N 119.136 119.136 120.197 -1.061 RESID 43 (T): HA 4.051 4.051 4.033 0.018 RESID 43 (T): CA 66.673 66.673 67.430 -0.757 RESID 43 (T): CB 68.635 68.635 68.632 0.003 RESID 43 (T): H 7.944 7.944 7.553 0.391 RESID 44 (I): N 122.789 122.789 121.483 1.306 RESID 44 (I): HA 3.948 3.948 3.587 0.361 RESID 44 (I): CA 64.647 64.647 65.842 -1.195 RESID 44 (I): CB 38.047 38.047 37.419 0.628 RESID 44 (I): H 7.856 7.856 8.343 -0.487 RESID 45 (A): N 124.903 124.903 121.964 2.939 RESID 45 (A): HA 4.134 4.134 3.902 0.232 RESID 45 (A): CA 56.079 56.079 55.612 0.466 RESID 45 (A): CB 18.978 18.978 18.027 0.951 RESID 45 (A): H 8.868 8.868 8.401 0.467 RESID 46 (Q): N 116.435 116.435 118.390 -1.955 RESID 46 (Q): HA 4.064 4.064 3.985 0.079 RESID 46 (Q): CA 58.973 58.973 58.954 0.019 RESID 46 (Q): CB 28.320 28.320 28.648 -0.328 RESID 46 (Q): H 8.253 8.253 8.271 -0.018 RESID 47 (S): N 116.211 116.211 115.836 0.375 RESID 47 (S): HA 4.249 4.249 4.124 0.125 RESID 47 (S): CA 61.766 61.766 61.573 0.193 RESID 47 (S): CB 62.874 62.874 63.057 -0.183 RESID 47 (S): H 8.242 8.242 8.445 -0.203 RESID 48 (M): N 122.179 122.179 120.919 1.260 RESID 48 (M): HA 4.109 4.109 4.033 0.076 RESID 48 (M): CA 57.695 57.695 57.839 -0.144 RESID 48 (M): CB 31.370 31.370 31.678 -0.308 RESID 48 (M): H 8.198 8.198 8.414 -0.216 RESID 49 (V): N 118.918 118.918 119.685 -0.767 RESID 49 (V): HA 3.279 3.279 3.614 -0.335 RESID 49 (V): CA 67.937 67.937 67.338 0.599 RESID 49 (V): CB 31.553 31.553 31.221 0.332 RESID 49 (V): H 7.791 7.791 7.935 -0.144 RESID 50 (Q): N 118.407 118.407 119.163 -0.756 RESID 50 (Q): HA 4.092 4.092 3.892 0.200 RESID 50 (Q): CA 59.126 59.126 59.404 -0.278 RESID 50 (Q): CB 28.203 28.203 28.360 -0.157 RESID 50 (Q): H 8.206 8.206 8.050 0.156 RESID 51 (S): N 117.680 117.680 116.221 1.459 RESID 51 (S): HA 4.209 4.209 4.156 0.053 RESID 51 (S): CA 62.766 62.766 62.336 0.430 RESID 51 (S): CB 63.014 63.014 62.772 0.242 RESID 51 (S): H 8.394 8.394 8.090 0.304 RESID 52 (I): N 123.233 123.233 121.975 1.258 RESID 52 (I): HA 3.563 3.563 3.734 -0.171 RESID 52 (I): CA 64.881 64.881 64.507 0.374 RESID 52 (I): CB 37.871 37.871 37.540 0.331 RESID 52 (I): H 8.135 8.135 7.464 0.671 RESID 53 (Q): N 119.911 119.911 119.873 0.038 RESID 53 (Q): HA 3.925 3.925 3.926 -0.001 RESID 53 (Q): CA 59.571 59.571 59.029 0.542 RESID 53 (Q): CB 27.933 27.933 28.064 -0.131 RESID 53 (Q): H 8.600 8.600 8.427 0.173 RESID 54 (S): N 115.414 115.414 114.616 0.798 RESID 54 (S): HA 4.308 4.308 4.241 0.067 RESID 54 (S): CA 61.468 61.468 60.719 0.749 RESID 54 (S): CB 62.950 62.950 62.983 -0.032 RESID 54 (S): H 8.304 8.304 7.961 0.343 RESID 55 (L): N 121.576 121.576 123.263 -1.687 RESID 55 (L): HA 4.065 4.065 4.112 -0.047 RESID 55 (L): CA 57.713 57.713 57.583 0.130 RESID 55 (L): CB 42.353 42.353 41.904 0.449 RESID 55 (L): H 7.881 7.881 7.464 0.417 RESID 56 (A): N 121.244 121.244 119.357 1.887 RESID 56 (A): HA 4.232 4.232 4.264 -0.032 RESID 56 (A): CA 54.401 54.401 53.767 0.634 RESID 56 (A): CB 18.262 18.262 18.712 -0.450 RESID 56 (A): H 8.007 8.007 8.220 -0.213 RESID 57 (A): N 121.370 121.370 122.593 -1.223 RESID 57 (A): HA 4.213 4.213 4.203 0.010 RESID 57 (A): CA 54.516 54.516 53.990 0.526 RESID 57 (A): CB 18.540 18.540 19.725 -1.185 RESID 57 (A): H 8.026 8.026 7.816 0.210 RESID 58 (Q): N 114.464 114.464 115.539 -1.075 RESID 58 (Q): HA 4.344 4.344 4.664 -0.320 RESID 58 (Q): CA 56.027 56.027 55.035 0.992 RESID 58 (Q): CB 29.687 29.687 29.176 0.511 RESID 58 (Q): H 7.759 7.759 8.205 -0.446 RESID 59 (G): N 108.318 108.318 109.392 -1.074 RESID 59 (G): CA 46.136 46.136 44.857 1.279 RESID 59 (G): H 7.905 7.905 7.593 0.312 RESID 60 (R): N 118.325 118.325 120.648 -2.323 RESID 60 (R): HA 4.526 4.526 4.507 0.019 RESID 60 (R): CA 55.728 55.728 55.573 0.155 RESID 60 (R): CB 31.690 31.690 32.240 -0.550 RESID 60 (R): H 8.097 8.097 8.394 -0.297 RESID 61 (T): N 116.640 116.640 122.771 -6.131 RESID 61 (T): HA 4.782 4.782 4.456 0.326 RESID 61 (T): CA 63.339 63.339 61.941 1.398 RESID 61 (T): CB 68.819 68.819 68.257 0.562 RESID 61 (T): H 8.038 8.038 8.420 -0.382 RESID 62 (S): N 119.882 119.882 122.421 -2.539 RESID 62 (S): HA 4.899 4.899 4.592 0.307 RESID 62 (S): CA 56.263 56.263 57.031 -0.768 RESID 62 (S): CB 63.827 63.827 63.410 0.417 RESID 62 (S): H 7.792 7.792 7.716 0.076 RESID 63 (P): HA 4.299 4.299 4.222 0.077 RESID 63 (P): CA 65.816 65.816 65.522 0.294 RESID 63 (P): CB 32.217 32.217 31.896 0.321 RESID 64 (N): HA 4.547 4.547 4.549 -0.002 RESID 64 (N): CA 56.195 56.195 56.016 0.180 RESID 64 (N): CB 38.070 38.070 37.901 0.169 RESID 65 (K): N 121.063 121.063 120.136 0.927 RESID 65 (K): HA 4.182 4.182 4.097 0.085 RESID 65 (K): CA 58.552 58.552 58.369 0.183 RESID 65 (K): CB 32.707 32.707 31.995 0.712 RESID 65 (K): H 7.762 7.762 8.206 -0.444 RESID 66 (L): N 119.082 119.082 118.694 0.388 RESID 66 (L): HA 4.063 4.063 4.271 -0.208 RESID 66 (L): CA 57.998 57.998 57.940 0.058 RESID 66 (L): CB 41.461 41.461 40.941 0.520 RESID 66 (L): H 7.934 7.934 7.677 0.257 RESID 67 (Q): N 119.220 119.220 118.276 0.944 RESID 67 (Q): HA 4.207 4.207 4.394 -0.187 RESID 67 (Q): CA 59.087 59.087 58.685 0.402 RESID 67 (Q): CB 28.215 28.215 28.121 0.094 RESID 67 (Q): H 8.201 8.201 7.770 0.431 RESID 68 (A): N 121.749 121.749 122.404 -0.655 RESID 68 (A): HA 4.179 4.179 4.137 0.042 RESID 68 (A): CA 55.275 55.275 54.921 0.354 RESID 68 (A): CB 18.105 18.105 18.451 -0.346 RESID 68 (A): H 7.739 7.739 7.579 0.160 RESID 69 (L): N 120.591 120.591 116.503 4.088 RESID 69 (L): HA 3.995 3.995 4.022 -0.027 RESID 69 (L): CA 57.974 57.974 56.661 1.313 RESID 69 (L): CB 41.338 41.338 41.516 -0.178 RESID 69 (L): H 7.888 7.888 8.222 -0.334 RESID 70 (N): N 119.586 119.586 118.263 1.323 RESID 70 (N): HA 4.531 4.531 5.437 -0.906 RESID 70 (N): CA 57.020 57.020 55.999 1.021 RESID 70 (N): CB 38.848 38.848 38.436 0.412 RESID 70 (N): H 8.356 8.356 8.083 0.273 RESID 71 (M): N 117.354 117.354 118.582 -1.228 RESID 71 (M): HA 4.271 4.271 4.545 -0.274 RESID 71 (M): CA 59.088 59.088 58.469 0.619 RESID 71 (M): CB 32.746 32.746 32.546 0.200 RESID 71 (M): H 8.207 8.207 8.103 0.104 RESID 72 (A): N 123.354 123.354 124.054 -0.700 RESID 72 (A): HA 4.074 4.074 3.943 0.131 RESID 72 (A): CA 55.127 55.127 55.252 -0.125 RESID 72 (A): CB 18.157 18.157 18.185 -0.028 RESID 72 (A): H 8.075 8.075 7.643 0.432 RESID 73 (F): N 120.968 120.968 116.642 4.326 RESID 73 (F): HA 4.518 4.518 4.301 0.217 RESID 73 (F): CA 59.432 59.432 59.023 0.409 RESID 73 (F): CB 39.597 39.597 38.314 1.283 RESID 73 (F): H 8.546 8.546 8.009 0.537 RESID 74 (A): N 119.865 119.865 122.409 -2.544 RESID 74 (A): HA 3.741 3.741 3.590 0.151 RESID 74 (A): CA 55.394 55.394 54.503 0.891 RESID 74 (A): CB 20.409 20.409 17.447 2.962 RESID 74 (A): H 8.593 8.593 7.344 1.249 RESID 75 (S): N 112.870 112.870 114.258 -1.388 RESID 75 (S): HA 3.581 3.581 3.753 -0.172 RESID 75 (S): CA 61.879 61.879 61.058 0.821 RESID 75 (S): CB 62.010 62.010 62.573 -0.563 RESID 75 (S): H 8.501 8.501 7.851 0.650 RESID 76 (S): N 118.492 118.492 117.931 0.561 RESID 76 (S): HA 4.301 4.301 4.221 0.080 RESID 76 (S): CA 62.748 62.748 61.748 1.000 RESID 76 (S): CB 63.013 63.013 63.120 -0.107 RESID 76 (S): H 8.152 8.152 7.648 0.504 RESID 77 (M): N 120.358 120.358 120.622 -0.264 RESID 77 (M): HA 3.999 3.999 4.260 -0.261 RESID 77 (M): CA 60.024 60.024 59.031 0.994 RESID 77 (M): CB 34.657 34.657 32.332 2.325 RESID 77 (M): H 8.130 8.130 8.064 0.066 RESID 78 (A): N 121.547 121.547 122.247 -0.700 RESID 78 (A): HA 3.926 3.926 4.049 -0.123 RESID 78 (A): CA 55.596 55.596 55.944 -0.348 RESID 78 (A): CB 20.399 20.399 18.053 2.346 RESID 78 (A): H 8.534 8.534 8.055 0.479 RESID 79 (E): N 116.654 116.654 117.286 -0.632 RESID 79 (E): HA 3.980 3.980 4.158 -0.178 RESID 79 (E): CA 59.402 59.402 58.443 0.959 RESID 79 (E): CB 29.823 29.823 29.250 0.573 RESID 79 (E): H 7.557 7.557 7.867 -0.310 RESID 80 (I): N 118.293 118.293 119.887 -1.594 RESID 80 (I): HA 3.958 3.958 3.916 0.042 RESID 80 (I): CA 63.785 63.785 64.278 -0.493 RESID 80 (I): CB 38.307 38.307 38.395 -0.088 RESID 80 (I): H 7.239 7.239 7.376 -0.137 RESID 81 (A): N 121.511 121.511 122.900 -1.389 RESID 81 (A): HA 3.960 3.960 4.041 -0.081 RESID 81 (A): CA 54.738 54.738 54.715 0.023 RESID 81 (A): CB 17.957 17.957 18.400 -0.443 RESID 81 (A): H 8.595 8.595 8.877 -0.282 RESID 82 (A): N 116.183 116.183 117.506 -1.323 RESID 82 (A): HA 4.288 4.288 4.294 -0.006 RESID 82 (A): CA 52.601 52.601 51.358 1.243 RESID 82 (A): CB 19.394 19.394 18.921 0.473 RESID 82 (A): H 8.001 8.001 7.640 0.361 RESID 83 (S): N 113.212 113.212 114.825 -1.613 RESID 83 (S): HA 4.319 4.319 4.407 -0.088 RESID 83 (S): CA 59.243 59.243 57.727 1.516 RESID 83 (S): CB 63.971 63.971 63.739 0.232 RESID 83 (S): H 7.391 7.391 7.548 -0.157 RESID 84 (E): N 123.385 123.385 128.502 -5.117 RESID 84 (E): HA 4.431 4.431 4.348 0.084 RESID 84 (E): CA 56.656 56.656 55.652 1.004 RESID 84 (E): CB 30.576 30.576 29.503 1.073 RESID 84 (E): H 8.421 8.421 8.901 -0.480 RESID 85 (E): N 121.674 121.674 120.240 1.434 RESID 85 (E): HA 4.274 4.274 4.267 0.007 RESID 85 (E): CA 57.127 57.127 56.191 0.936 RESID 85 (E): CB 30.191 30.191 30.288 -0.097 RESID 85 (E): H 8.407 8.407 7.271 1.136 RESID 86 (G): N 110.617 110.617 115.493 -4.876 RESID 86 (G): CA 45.724 45.724 45.449 0.275 RESID 86 (G): H 8.564 8.564 8.782 -0.218 RESID 87 (G): N 108.562 108.562 111.827 -3.265 RESID 87 (G): CA 45.466 45.466 43.819 1.647 RESID 87 (G): H 8.257 8.257 7.715 0.542 RESID 88 (G): N 107.890 107.890 110.679 -2.789 RESID 88 (G): CA 44.884 44.884 45.514 -0.630 RESID 88 (G): H 8.100 8.100 8.634 -0.534 RESID 89 (S): N 115.889 115.889 115.793 0.096 RESID 89 (S): HA 4.594 4.594 4.472 0.122 RESID 89 (S): CA 57.382 57.382 58.088 -0.706 RESID 89 (S): CB 65.271 65.271 63.834 1.437 RESID 89 (S): H 8.474 8.474 7.686 0.788 RESID 90 (L): N 124.688 124.688 129.012 -4.324 RESID 90 (L): HA 4.124 4.124 4.021 0.103 RESID 90 (L): CA 58.560 58.560 57.711 0.849 RESID 90 (L): CB 41.418 41.418 42.114 -0.696 RESID 90 (L): H 8.867 8.867 8.897 -0.030 RESID 91 (S): N 114.045 114.045 113.664 0.381 RESID 91 (S): CA 61.331 61.331 61.756 -0.425 RESID 91 (S): CB 62.080 62.080 62.494 -0.414 RESID 91 (S): H 8.501 8.501 8.422 0.079 RESID 92 (T): N 121.036 121.036 116.119 4.917 RESID 92 (T): HA 4.006 4.006 4.198 -0.192 RESID 92 (T): CA 66.537 66.537 65.333 1.204 RESID 92 (T): CB 68.326 68.326 68.667 -0.341 RESID 92 (T): H 7.818 7.818 7.564 0.254 RESID 93 (K): N 120.426 120.426 122.051 -1.625 RESID 93 (K): HA 3.789 3.789 3.903 -0.114 RESID 93 (K): CA 61.114 61.114 58.898 2.216 RESID 93 (K): CB 33.469 33.469 31.846 1.623 RESID 93 (K): H 8.146 8.146 7.700 0.446 RESID 94 (T): N 111.775 111.775 113.018 -1.243 RESID 94 (T): HA 3.933 3.933 4.055 -0.122 RESID 94 (T): CA 67.228 67.228 66.405 0.823 RESID 94 (T): CB 68.083 68.083 68.371 -0.288 RESID 94 (T): H 8.881 8.881 8.243 0.638 RESID 95 (S): N 119.066 119.066 116.704 2.362 RESID 95 (S): HA 4.397 4.397 4.116 0.281 RESID 95 (S): CA 62.060 62.060 61.931 0.129 RESID 95 (S): CB 62.693 62.693 62.893 -0.200 RESID 95 (S): H 8.134 8.134 7.826 0.308 RESID 96 (S): N 121.588 121.588 118.510 3.078 RESID 96 (S): HA 4.462 4.462 4.282 0.180 RESID 96 (S): CA 62.623 62.623 61.783 0.840 RESID 96 (S): CB 62.866 62.866 63.344 -0.478 RESID 96 (S): H 8.642 8.642 7.650 0.992 RESID 97 (I): N 122.467 122.467 123.185 -0.718 RESID 97 (I): HA 3.797 3.797 3.814 -0.017 RESID 97 (I): CA 66.834 66.834 65.928 0.906 RESID 97 (I): CB 38.715 38.715 37.867 0.848 RESID 97 (I): H 8.482 8.482 8.444 0.038 RESID 98 (A): N 122.100 122.100 121.728 0.372 RESID 98 (A): HA 4.054 4.054 4.071 -0.017 RESID 98 (A): CA 56.228 56.228 55.410 0.818 RESID 98 (A): CB 18.417 18.417 18.301 0.116 RESID 98 (A): H 8.437 8.437 8.466 -0.029 RESID 99 (S): N 115.737 115.737 115.200 0.537 RESID 99 (S): HA 4.366 4.366 4.309 0.057 RESID 99 (S): CA 62.029 62.029 62.158 -0.129 RESID 99 (S): CB 63.230 63.230 63.058 0.172 RESID 99 (S): H 8.658 8.658 7.719 0.939 RESID 100 (A): N 124.292 124.292 125.441 -1.149 RESID 100 (A): HA 4.245 4.245 3.963 0.282 RESID 100 (A): CA 55.391 55.391 55.358 0.033 RESID 100 (A): CB 18.492 18.492 18.259 0.233 RESID 100 (A): H 8.976 8.976 8.636 0.340 RESID 101 (M): N 119.143 119.143 117.463 1.680 RESID 101 (M): HA 4.054 4.054 4.094 -0.040 RESID 101 (M): CA 61.026 61.026 59.790 1.236 RESID 101 (M): CB 34.483 34.483 32.805 1.678 RESID 101 (M): H 9.063 9.063 8.193 0.870 RESID 102 (S): N 116.778 116.778 115.721 1.057 RESID 102 (S): HA 4.363 4.363 4.326 0.037 RESID 102 (S): CA 63.348 63.348 62.612 0.736 RESID 102 (S): CB 62.593 62.593 63.230 -0.637 RESID 102 (S): H 8.693 8.693 8.141 0.552 RESID 103 (N): N 117.982 117.982 119.623 -1.641 RESID 103 (N): HA 4.464 4.464 4.493 -0.029 RESID 103 (N): CA 56.662 56.662 56.137 0.525 RESID 103 (N): CB 38.517 38.517 38.613 -0.096 RESID 103 (N): H 8.108 8.108 8.499 -0.391 RESID 104 (A): N 122.272 122.272 122.569 -0.297 RESID 104 (A): HA 4.240 4.240 3.981 0.259 RESID 104 (A): CA 54.843 54.843 55.041 -0.198 RESID 104 (A): CB 18.233 18.233 18.209 0.024 RESID 104 (A): H 7.892 7.892 8.046 -0.154 RESID 105 (F): N 119.096 119.096 118.910 0.186 RESID 105 (F): HA 4.400 4.400 4.441 -0.041 RESID 105 (F): CA 63.843 63.843 61.456 2.388 RESID 105 (F): CB 39.487 39.487 38.877 0.610 RESID 105 (F): H 8.580 8.580 8.543 0.037 RESID 106 (L): N 121.540 121.540 118.628 2.912 RESID 106 (L): HA 3.736 3.736 4.080 -0.344 RESID 106 (L): CA 59.156 59.156 57.808 1.348 RESID 106 (L): CB 41.335 41.335 41.460 -0.125 RESID 106 (L): H 8.226 8.226 7.822 0.404 RESID 107 (Q): N 114.603 114.603 117.455 -2.852 RESID 107 (Q): HA 4.190 4.190 4.243 -0.053 RESID 107 (Q): CA 57.418 57.418 58.020 -0.602 RESID 107 (Q): CB 29.491 29.491 28.603 0.888 RESID 107 (Q): H 8.132 8.132 8.108 0.024 RESID 108 (T): N 108.290 108.290 111.725 -3.435 RESID 108 (T): HA 4.518 4.518 4.426 0.092 RESID 108 (T): CA 62.483 62.483 63.961 -1.478 RESID 108 (T): CB 70.390 70.390 69.241 1.149 RESID 108 (T): H 7.726 7.726 7.633 0.093 RESID 109 (T): N 113.407 113.407 113.213 0.194 RESID 109 (T): HA 4.586 4.586 4.583 0.003 RESID 109 (T): CA 62.325 62.325 61.558 0.767 RESID 109 (T): CB 70.696 70.696 70.163 0.533 RESID 109 (T): H 8.907 8.907 8.119 0.788 RESID 110 (G): N 109.267 109.267 109.930 -0.663 RESID 110 (G): CA 45.568 45.568 45.682 -0.114 RESID 110 (G): H 8.361 8.361 8.566 -0.205 RESID 111 (V): N 119.375 119.375 121.821 -2.446 RESID 111 (V): HA 4.255 4.255 4.245 0.010 RESID 111 (V): CA 60.882 60.882 61.018 -0.136 RESID 111 (V): CB 35.436 35.436 32.785 2.651 RESID 111 (V): H 7.784 7.784 7.778 0.006 RESID 112 (V): N 125.327 125.327 124.964 0.363 RESID 112 (V): HA 3.212 3.212 3.966 -0.754 RESID 112 (V): CA 64.479 64.479 60.472 4.007 RESID 112 (V): CB 32.696 32.696 34.047 -1.351 RESID 112 (V): H 8.747 8.747 8.288 0.459 RESID 113 (N): HA 4.502 4.502 4.719 -0.217 RESID 113 (N): CA 50.193 50.193 51.755 -1.562 RESID 113 (N): CB 37.122 37.122 38.094 -0.972 RESID 114 (Q): N 124.067 124.067 128.572 -4.505 RESID 114 (Q): HA 3.937 3.937 4.303 -0.366 RESID 114 (Q): CA 59.418 59.418 60.076 -0.658 RESID 114 (Q): CB 26.547 26.547 26.881 -0.334 RESID 114 (Q): H 8.394 8.394 8.697 -0.303 RESID 115 (P): HA 4.250 4.250 4.111 0.139 RESID 115 (P): CA 66.672 66.672 66.170 0.502 RESID 115 (P): CB 31.299 31.299 31.084 0.215 RESID 116 (F): N 117.820 117.820 118.720 -0.900 RESID 116 (F): HA 4.202 4.202 4.148 0.054 RESID 116 (F): CA 61.331 61.331 61.438 -0.107 RESID 116 (F): CB 39.519 39.519 39.103 0.416 RESID 116 (F): H 7.268 7.268 8.443 -1.175 RESID 117 (I): N 119.434 119.434 119.705 -0.271 RESID 117 (I): HA 3.534 3.534 3.363 0.171 RESID 117 (I): CA 65.747 65.747 65.177 0.570 RESID 117 (I): CB 38.195 38.195 37.568 0.627 RESID 117 (I): H 7.641 7.641 8.019 -0.378 RESID 118 (N): N 119.834 119.834 118.871 0.963 RESID 118 (N): HA 4.313 4.313 4.551 -0.238 RESID 118 (N): CA 55.701 55.701 55.546 0.155 RESID 118 (N): CB 37.521 37.521 37.899 -0.378 RESID 118 (N): H 8.985 8.985 8.589 0.396 RESID 119 (E): N 121.164 121.164 121.698 -0.534 RESID 119 (E): HA 4.023 4.023 4.071 -0.048 RESID 119 (E): CA 59.637 59.637 59.257 0.380 RESID 119 (E): CB 29.716 29.716 29.366 0.350 RESID 119 (E): H 8.090 8.090 8.334 -0.244 RESID 120 (I): N 117.906 117.906 118.582 -0.676 RESID 120 (I): HA 3.754 3.754 3.686 0.068 RESID 120 (I): CA 62.968 62.968 64.259 -1.291 RESID 120 (I): CB 35.814 35.814 36.552 -0.738 RESID 120 (I): H 8.025 8.025 8.454 -0.429 RESID 121 (T): N 112.720 112.720 113.250 -0.530 RESID 121 (T): HA 3.767 3.767 3.918 -0.151 RESID 121 (T): CA 67.203 67.203 66.487 0.716 RESID 121 (T): CB 68.380 68.380 68.184 0.196 RESID 121 (T): H 8.665 8.665 8.024 0.641 RESID 122 (Q): N 123.165 123.165 122.271 0.894 RESID 122 (Q): HA 4.088 4.088 4.131 -0.043 RESID 122 (Q): CA 59.262 59.262 58.701 0.561 RESID 122 (Q): CB 28.161 28.161 28.505 -0.344 RESID 122 (Q): H 8.128 8.128 7.569 0.559 RESID 123 (L): N 120.702 120.702 120.893 -0.191 RESID 123 (L): HA 3.923 3.923 3.726 0.197 RESID 123 (L): CA 58.118 58.118 58.041 0.077 RESID 123 (L): CB 42.990 42.990 41.718 1.272 RESID 123 (L): H 8.173 8.173 8.511 -0.338 RESID 124 (V): N 118.840 118.840 118.449 0.391 RESID 124 (V): HA 3.615 3.615 3.784 -0.169 RESID 124 (V): CA 67.324 67.324 66.269 1.055 RESID 124 (V): CB 31.553 31.553 30.747 0.806 RESID 124 (V): H 8.742 8.742 8.701 0.041 RESID 125 (S): N 112.613 112.613 114.766 -2.153 RESID 125 (S): HA 4.050 4.050 4.117 -0.067 RESID 125 (S): CA 62.568 62.568 61.724 0.844 RESID 125 (S): CB 62.960 62.960 62.923 0.037 RESID 125 (S): H 7.883 7.883 7.573 0.310 RESID 126 (M): N 120.939 120.939 121.768 -0.829 RESID 126 (M): HA 4.052 4.052 4.175 -0.123 RESID 126 (M): CA 59.009 59.009 56.957 2.052 RESID 126 (M): CB 32.780 32.780 31.943 0.837 RESID 126 (M): H 8.091 8.091 8.013 0.078 RESID 127 (F): N 118.732 118.732 118.749 -0.017 RESID 127 (F): HA 4.465 4.465 4.381 0.084 RESID 127 (F): CA 60.596 60.596 60.304 0.292 RESID 127 (F): CB 38.911 38.911 38.449 0.462 RESID 127 (F): H 8.755 8.755 8.360 0.395 RESID 128 (A): N 121.647 121.647 121.816 -0.169 RESID 128 (A): HA 4.217 4.217 4.051 0.166 RESID 128 (A): CA 54.504 54.504 54.535 -0.031 RESID 128 (A): CB 19.557 19.557 18.898 0.659 RESID 128 (A): H 8.638 8.638 8.433 0.205 RESID 129 (Q): N 115.892 115.892 115.944 -0.052 RESID 129 (Q): HA 4.223 4.223 4.241 -0.018 RESID 129 (Q): CA 57.240 57.240 56.097 1.143 RESID 129 (Q): CB 29.377 29.377 29.540 -0.163 RESID 129 (Q): H 7.789 7.789 8.244 -0.455 RESID 130 (A): N 122.349 122.349 121.250 1.099 RESID 130 (A): HA 4.271 4.271 4.230 0.041 RESID 130 (A): CA 53.907 53.907 52.185 1.722 RESID 130 (A): CB 18.985 18.985 17.086 1.899 RESID 130 (A): H 7.791 7.791 7.302 0.489 RESID 131 (G): N 106.497 106.497 105.526 0.971 RESID 131 (G): CA 45.772 45.772 46.452 -0.680 RESID 131 (G): H 8.157 8.157 8.401 -0.244 RESID 132 (M): N 119.229 119.229 115.112 4.117 RESID 132 (M): HA 4.473 4.473 4.534 -0.061 RESID 132 (M): CA 55.973 55.973 53.559 2.414 RESID 132 (M): CB 33.129 33.129 31.527 1.602 RESID 132 (M): H 7.929 7.929 7.645 0.284 RESID 133 (N): N 118.982 118.982 121.391 -2.409 RESID 133 (N): HA 4.741 4.741 4.681 0.060 RESID 133 (N): CA 53.368 53.368 53.657 -0.289 RESID 133 (N): CB 39.349 39.349 38.912 0.437 RESID 133 (N): H 8.334 8.334 7.727 0.607 RESID 134 (D): N 120.983 120.983 123.991 -3.008 RESID 134 (D): HA 4.643 4.643 4.312 0.331 RESID 134 (D): CA 54.507 54.507 54.967 -0.460 RESID 134 (D): CB 41.283 41.283 40.627 0.656 RESID 134 (D): H 8.282 8.282 8.594 -0.312 RESID 135 (V): N 119.922 119.922 118.581 1.341 RESID 135 (V): HA 4.197 4.197 4.463 -0.266 RESID 135 (V): CA 62.327 62.327 61.847 0.479 RESID 135 (V): CB 32.714 32.714 34.071 -1.357 RESID 135 (V): H 8.080 8.080 8.025 0.055 RESID 136 (S): N 119.994 119.994 118.885 1.109 RESID 136 (S): HA 4.459 4.459 4.072 0.387 RESID 136 (S): CA 58.412 58.412 59.286 -0.874 RESID 136 (S): CB 64.068 64.068 62.085 1.983 RESID 136 (S): H 8.397 8.397 9.062 -0.665 N HA C CA CB H RESID 4 (N): 5.221 ----- ----- 0.126 ----- -0.367 RESID 6 (H): ----- 0.123 ----- 0.473 0.524 ----- RESID 7 (T): -2.857 0.159 ----- 0.495 1.387 -0.231 RESID 8 (T): -1.839 -0.158 ----- 0.139 0.261 0.218 RESID 9 (P): ----- 0.097 ----- -0.930 0.176 ----- RESID 10 (W): -3.456 0.146 ----- -1.006 2.336 -0.469 RESID 11 (T): -4.558 -0.211 ----- -0.220 0.058 -0.270 RESID 12 (N): -3.160 -0.035 ----- 0.779 -0.094 -0.282 RESID 13 (P): ----- -0.157 ----- -0.313 0.417 ----- RESID 14 (G): 3.434 ----- ----- 0.357 ----- 0.141 RESID 15 (L): 1.146 0.304 ----- 0.172 0.111 -0.446 RESID 16 (A): -0.878 -0.078 ----- 1.085 1.284 -0.176 RESID 17 (E): -2.266 -0.004 ----- -0.129 0.571 -0.138 RESID 18 (N): 0.834 0.083 ----- -0.527 -0.361 -0.200 RESID 19 (F): -1.016 -0.145 ----- 0.474 0.617 0.816 RESID 20 (M): 1.702 0.673 ----- 0.282 0.671 0.050 RESID 21 (N): -0.673 0.012 ----- -0.451 -0.509 0.496 RESID 22 (S): -1.156 0.055 ----- 0.066 -0.027 -0.160 RESID 23 (F): 0.999 0.008 ----- -0.358 0.180 0.601 RESID 24 (M): -2.040 0.465 ----- -3.135 -2.143 0.362 RESID 25 (Q): 3.872 0.004 ----- 0.662 0.013 -0.486 RESID 26 (G): 0.769 ----- ----- 0.684 ----- -0.038 RESID 27 (L): 0.081 -0.219 ----- 1.053 0.830 0.572 RESID 28 (S): -3.524 -0.025 ----- 0.954 0.581 -0.075 RESID 29 (S): -0.132 0.290 ----- -0.789 0.915 0.051 RESID 30 (M): -0.073 0.097 ----- 0.839 -0.663 0.126 RESID 31 (P): ----- 0.291 ----- -0.717 0.378 ----- RESID 32 (G): -1.034 ----- ----- 0.521 ----- -0.232 RESID 33 (F): -3.639 0.370 ----- -0.790 1.056 0.480 RESID 34 (T): -0.163 -0.076 ----- -0.707 -0.564 0.771 RESID 35 (A): -2.150 0.041 ----- 0.457 -0.650 0.186 RESID 36 (S): -1.478 0.258 ----- -0.190 -0.474 0.133 RESID 37 (Q): 1.186 0.036 ----- 0.307 0.618 0.018 RESID 38 (L): -0.919 -0.209 ----- 0.523 0.156 -0.013 RESID 39 (D): 1.392 0.145 ----- -0.570 -0.479 -0.327 RESID 40 (D): 1.926 -0.025 ----- 1.285 -0.838 0.467 RESID 41 (M): 2.170 0.091 ----- -1.964 -0.870 0.891 RESID 42 (S): 0.942 0.030 ----- 0.476 0.226 0.069 RESID 43 (T): -1.061 0.018 ----- -0.757 0.003 0.391 RESID 44 (I): 1.306 0.361 ----- -1.195 0.628 -0.487 RESID 45 (A): 2.939 0.232 ----- 0.466 0.951 0.467 RESID 46 (Q): -1.955 0.079 ----- 0.019 -0.328 -0.018 RESID 47 (S): 0.375 0.125 ----- 0.193 -0.183 -0.203 RESID 48 (M): 1.260 0.076 ----- -0.144 -0.308 -0.216 RESID 49 (V): -0.767 -0.335 ----- 0.599 0.332 -0.144 RESID 50 (Q): -0.756 0.200 ----- -0.278 -0.157 0.156 RESID 51 (S): 1.459 0.053 ----- 0.430 0.242 0.304 RESID 52 (I): 1.258 -0.171 ----- 0.374 0.331 0.671 RESID 53 (Q): 0.038 -0.001 ----- 0.542 -0.131 0.173 RESID 54 (S): 0.798 0.067 ----- 0.749 -0.032 0.343 RESID 55 (L): -1.687 -0.047 ----- 0.130 0.449 0.417 RESID 56 (A): 1.887 -0.032 ----- 0.634 -0.450 -0.213 RESID 57 (A): -1.223 0.010 ----- 0.526 -1.185 0.210 RESID 58 (Q): -1.075 -0.320 ----- 0.992 0.511 -0.446 RESID 59 (G): -1.074 ----- ----- 1.279 ----- 0.312 RESID 60 (R): -2.323 0.019 ----- 0.155 -0.550 -0.297 RESID 61 (T): -6.131 0.326 ----- 1.398 0.562 -0.382 RESID 62 (S): -2.539 0.307 ----- -0.768 0.417 0.076 RESID 63 (P): ----- 0.077 ----- 0.294 0.321 ----- RESID 64 (N): ----- -0.002 ----- 0.180 0.169 ----- RESID 65 (K): 0.927 0.085 ----- 0.183 0.712 -0.444 RESID 66 (L): 0.388 -0.208 ----- 0.058 0.520 0.257 RESID 67 (Q): 0.944 -0.187 ----- 0.402 0.094 0.431 RESID 68 (A): -0.655 0.042 ----- 0.354 -0.346 0.160 RESID 69 (L): 4.088 -0.027 ----- 1.313 -0.178 -0.334 RESID 70 (N): 1.323 -0.906 ----- 1.021 0.412 0.273 RESID 71 (M): -1.228 -0.274 ----- 0.619 0.200 0.104 RESID 72 (A): -0.700 0.131 ----- -0.125 -0.028 0.432 RESID 73 (F): 4.326 0.217 ----- 0.409 1.283 0.537 RESID 74 (A): -2.544 0.151 ----- 0.891 2.962 1.249 RESID 75 (S): -1.388 -0.172 ----- 0.821 -0.563 0.650 RESID 76 (S): 0.561 0.080 ----- 1.000 -0.107 0.504 RESID 77 (M): -0.264 -0.261 ----- 0.994 2.325 0.066 RESID 78 (A): -0.700 -0.123 ----- -0.348 2.346 0.479 RESID 79 (E): -0.632 -0.178 ----- 0.959 0.573 -0.310 RESID 80 (I): -1.594 0.042 ----- -0.493 -0.088 -0.137 RESID 81 (A): -1.389 -0.081 ----- 0.023 -0.443 -0.282 RESID 82 (A): -1.323 -0.006 ----- 1.243 0.473 0.361 RESID 83 (S): -1.613 -0.088 ----- 1.516 0.232 -0.157 RESID 84 (E): -5.117 0.084 ----- 1.004 1.073 -0.480 RESID 85 (E): 1.434 0.007 ----- 0.936 -0.097 1.136 RESID 86 (G): -4.876 ----- ----- 0.275 ----- -0.218 RESID 87 (G): -3.265 ----- ----- 1.647 ----- 0.542 RESID 88 (G): -2.789 ----- ----- -0.630 ----- -0.534 RESID 89 (S): 0.096 0.122 ----- -0.706 1.437 0.788 RESID 90 (L): -4.324 0.103 ----- 0.849 -0.696 -0.030 RESID 91 (S): 0.381 ----- ----- -0.425 -0.414 0.079 RESID 92 (T): 4.917 -0.192 ----- 1.204 -0.341 0.254 RESID 93 (K): -1.625 -0.114 ----- 2.216 1.623 0.446 RESID 94 (T): -1.243 -0.122 ----- 0.823 -0.288 0.638 RESID 95 (S): 2.362 0.281 ----- 0.129 -0.200 0.308 RESID 96 (S): 3.078 0.180 ----- 0.840 -0.478 0.992 RESID 97 (I): -0.718 -0.017 ----- 0.906 0.848 0.038 RESID 98 (A): 0.372 -0.017 ----- 0.818 0.116 -0.029 RESID 99 (S): 0.537 0.057 ----- -0.129 0.172 0.939 RESID 100 (A): -1.149 0.282 ----- 0.033 0.233 0.340 RESID 101 (M): 1.680 -0.040 ----- 1.236 1.678 0.870 RESID 102 (S): 1.057 0.037 ----- 0.736 -0.637 0.552 RESID 103 (N): -1.641 -0.029 ----- 0.525 -0.096 -0.391 RESID 104 (A): -0.297 0.259 ----- -0.198 0.024 -0.154 RESID 105 (F): 0.186 -0.041 ----- 2.388 0.610 0.037 RESID 106 (L): 2.912 -0.344 ----- 1.348 -0.125 0.404 RESID 107 (Q): -2.852 -0.053 ----- -0.602 0.888 0.024 RESID 108 (T): -3.435 0.092 ----- -1.478 1.149 0.093 RESID 109 (T): 0.194 0.003 ----- 0.767 0.533 0.788 RESID 110 (G): -0.663 ----- ----- -0.114 ----- -0.205 RESID 111 (V): -2.446 0.010 ----- -0.136 2.651 0.006 RESID 112 (V): 0.363 -0.754 ----- 4.007 -1.351 0.459 RESID 113 (N): ----- -0.217 ----- -1.562 -0.972 ----- RESID 114 (Q): -4.505 -0.366 ----- -0.658 -0.334 -0.303 RESID 115 (P): ----- 0.139 ----- 0.502 0.215 ----- RESID 116 (F): -0.900 0.054 ----- -0.107 0.416 -1.175 RESID 117 (I): -0.271 0.171 ----- 0.570 0.627 -0.378 RESID 118 (N): 0.963 -0.238 ----- 0.155 -0.378 0.396 RESID 119 (E): -0.534 -0.048 ----- 0.380 0.350 -0.244 RESID 120 (I): -0.676 0.068 ----- -1.291 -0.738 -0.429 RESID 121 (T): -0.530 -0.151 ----- 0.716 0.196 0.641 RESID 122 (Q): 0.894 -0.043 ----- 0.561 -0.344 0.559 RESID 123 (L): -0.191 0.197 ----- 0.077 1.272 -0.338 RESID 124 (V): 0.391 -0.169 ----- 1.055 0.806 0.041 RESID 125 (S): -2.153 -0.067 ----- 0.844 0.037 0.310 RESID 126 (M): -0.829 -0.123 ----- 2.052 0.837 0.078 RESID 127 (F): -0.017 0.084 ----- 0.292 0.462 0.395 RESID 128 (A): -0.169 0.166 ----- -0.031 0.659 0.205 RESID 129 (Q): -0.052 -0.018 ----- 1.143 -0.163 -0.455 RESID 130 (A): 1.099 0.041 ----- 1.722 1.899 0.489 RESID 131 (G): 0.971 ----- ----- -0.680 ----- -0.244 RESID 132 (M): 4.117 -0.061 ----- 2.414 1.602 0.284 RESID 133 (N): -2.409 0.060 ----- -0.289 0.437 0.607 RESID 134 (D): -3.008 0.331 ----- -0.460 0.656 -0.312 RESID 135 (V): 1.341 -0.266 ----- 0.479 -1.357 0.055 RESID 136 (S): 1.109 0.387 ----- -0.874 1.983 -0.665 DATA CS_STAT_INFO N RMS: 2.125 ppm Count: 124 Average Difference: 0.357 +/- 2.104 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 139 Average Difference: -0.033 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 133 Average Difference: -0.314 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 122 Average Difference: -0.280 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 124 Average Difference: -0.119 +/- 0.422 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.457 0.813 RESID 4 (N): N 124.122 124.122 120.038 4.084 RESID 4 (N): CA 54.827 54.827 52.578 2.249 RESID 4 (N): H 7.979 7.979 8.389 -0.410 RESID 6 (H): HA 4.692 4.692 4.529 0.163 RESID 6 (H): CA 56.068 56.068 56.087 -0.019 RESID 6 (H): CB 31.102 31.102 30.218 0.884 RESID 7 (T): N 115.462 115.462 120.939 -5.477 RESID 7 (T): HA 4.312 4.312 4.358 -0.046 RESID 7 (T): CA 62.316 62.316 63.030 -0.714 RESID 7 (T): CB 69.849 69.849 69.397 0.452 RESID 7 (T): H 8.132 8.132 8.451 -0.319 RESID 8 (T): N 115.752 115.752 118.275 -2.523 RESID 8 (T): HA 4.164 4.164 4.351 -0.187 RESID 8 (T): CA 58.419 58.419 57.757 0.662 RESID 8 (T): CB 69.385 69.385 69.443 -0.058 RESID 8 (T): H 7.981 7.981 7.712 0.269 RESID 9 (P): HA 3.952 3.952 4.010 -0.058 RESID 9 (P): CA 63.035 63.035 64.004 -0.969 RESID 9 (P): CB 30.659 30.659 30.269 0.390 RESID 10 (W): N 111.703 111.703 114.751 -3.048 RESID 10 (W): HA 4.896 4.896 4.681 0.215 RESID 10 (W): CA 54.469 54.469 56.088 -1.619 RESID 10 (W): CB 31.246 31.246 28.431 2.814 RESID 10 (W): H 6.710 6.710 7.090 -0.380 RESID 11 (T): N 106.459 106.459 112.260 -5.801 RESID 11 (T): HA 3.893 3.893 4.125 -0.232 RESID 11 (T): CA 64.050 64.050 64.639 -0.589 RESID 11 (T): CB 69.312 69.312 68.994 0.318 RESID 11 (T): H 7.197 7.197 7.567 -0.370 RESID 12 (N): N 116.465 116.465 118.621 -2.156 RESID 12 (N): HA 5.108 5.108 5.187 -0.079 RESID 12 (N): CA 51.325 51.325 51.067 0.258 RESID 12 (N): CB 40.629 40.629 41.585 -0.956 RESID 12 (N): H 7.285 7.285 7.385 -0.100 RESID 13 (P): HA 4.199 4.199 4.350 -0.151 RESID 13 (P): CA 65.511 65.511 65.656 -0.145 RESID 13 (P): CB 32.552 32.552 32.095 0.457 RESID 14 (G): N 109.155 109.155 107.638 1.517 RESID 14 (G): CA 47.154 47.154 46.572 0.582 RESID 14 (G): H 8.364 8.364 8.416 -0.052 RESID 15 (L): N 124.654 124.654 123.398 1.256 RESID 15 (L): HA 4.337 4.337 4.211 0.126 RESID 15 (L): CA 57.547 57.547 56.945 0.602 RESID 15 (L): CB 41.670 41.670 41.618 0.052 RESID 15 (L): H 7.910 7.910 7.816 0.094 RESID 16 (A): N 121.271 121.271 121.692 -0.421 RESID 16 (A): HA 4.004 4.004 3.985 0.019 RESID 16 (A): CA 56.430 56.430 55.599 0.831 RESID 16 (A): CB 19.453 19.453 18.201 1.252 RESID 16 (A): H 8.440 8.440 8.651 -0.211 RESID 17 (E): N 117.125 117.125 119.862 -2.737 RESID 17 (E): HA 3.961 3.961 4.014 -0.053 RESID 17 (E): CA 59.613 59.613 59.795 -0.183 RESID 17 (E): CB 30.002 30.002 29.773 0.229 RESID 17 (E): H 7.971 7.971 8.229 -0.258 RESID 18 (N): N 118.526 118.526 118.237 0.289 RESID 18 (N): HA 4.543 4.543 4.528 0.015 RESID 18 (N): CA 56.296 56.296 56.989 -0.693 RESID 18 (N): CB 38.322 38.322 38.736 -0.414 RESID 18 (N): H 8.071 8.071 8.323 -0.252 RESID 19 (F): N 122.197 122.197 123.336 -1.139 RESID 19 (F): HA 3.875 3.875 4.287 -0.412 RESID 19 (F): CA 62.300 62.300 61.840 0.460 RESID 19 (F): CB 39.499 39.499 39.166 0.333 RESID 19 (F): H 9.658 9.658 8.866 0.792 RESID 20 (M): N 118.488 118.488 117.998 0.490 RESID 20 (M): HA 4.432 4.432 3.934 0.498 RESID 20 (M): CA 57.732 57.732 57.729 0.003 RESID 20 (M): CB 31.999 31.999 31.456 0.543 RESID 20 (M): H 8.874 8.874 8.820 0.054 RESID 21 (N): N 118.434 118.434 118.927 -0.493 RESID 21 (N): HA 4.539 4.539 4.465 0.074 RESID 21 (N): CA 56.268 56.268 57.198 -0.930 RESID 21 (N): CB 37.986 37.986 38.556 -0.570 RESID 21 (N): H 8.468 8.468 8.571 -0.103 RESID 22 (S): N 116.181 116.181 116.470 -0.289 RESID 22 (S): HA 4.193 4.193 4.228 -0.035 RESID 22 (S): CA 62.195 62.195 61.864 0.331 RESID 22 (S): CB 62.997 62.997 63.223 -0.226 RESID 22 (S): H 7.936 7.936 7.908 0.028 RESID 23 (F): N 125.045 125.045 124.441 0.604 RESID 23 (F): HA 4.014 4.014 4.107 -0.093 RESID 23 (F): CA 60.463 60.463 60.486 -0.023 RESID 23 (F): CB 38.969 38.969 38.760 0.209 RESID 23 (F): H 9.054 9.054 8.494 0.560 RESID 24 (M): N 117.336 117.336 119.787 -2.451 RESID 24 (M): HA 4.029 4.029 3.457 0.572 RESID 24 (M): CA 56.117 56.117 59.724 -3.607 RESID 24 (M): CB 30.378 30.378 32.412 -2.034 RESID 24 (M): H 8.314 8.314 8.530 -0.216 RESID 25 (Q): N 120.286 120.286 117.021 3.265 RESID 25 (Q): HA 3.982 3.982 3.918 0.064 RESID 25 (Q): CA 59.206 59.206 58.410 0.796 RESID 25 (Q): CB 28.304 28.304 28.538 -0.234 RESID 25 (Q): H 8.044 8.044 8.075 -0.031 RESID 26 (G): N 107.817 107.817 106.823 0.994 RESID 26 (G): CA 47.018 47.018 46.190 0.828 RESID 26 (G): H 8.101 8.101 7.936 0.165 RESID 27 (L): N 122.926 122.926 122.754 0.172 RESID 27 (L): HA 3.786 3.786 4.033 -0.247 RESID 27 (L): CA 57.394 57.394 56.807 0.587 RESID 27 (L): CB 42.108 42.108 41.669 0.439 RESID 27 (L): H 8.391 8.391 8.267 0.124 RESID 28 (S): N 109.497 109.497 113.264 -3.767 RESID 28 (S): HA 4.150 4.150 4.225 -0.075 RESID 28 (S): CA 61.223 61.223 60.470 0.753 RESID 28 (S): CB 63.390 63.390 62.720 0.670 RESID 28 (S): H 7.519 7.519 8.184 -0.665 RESID 29 (S): N 114.590 114.590 115.468 -0.878 RESID 29 (S): HA 4.739 4.739 4.482 0.257 RESID 29 (S): CA 58.035 58.035 58.647 -0.612 RESID 29 (S): CB 64.626 64.626 64.294 0.332 RESID 29 (S): H 7.451 7.451 7.484 -0.033 RESID 30 (M): N 122.408 122.408 122.384 0.024 RESID 30 (M): HA 4.946 4.946 4.844 0.102 RESID 30 (M): CA 53.633 53.633 53.537 0.096 RESID 30 (M): CB 32.300 32.300 32.488 -0.188 RESID 30 (M): H 7.659 7.659 7.707 -0.048 RESID 31 (P): HA 4.668 4.668 4.459 0.209 RESID 31 (P): CA 62.950 62.950 62.627 0.323 RESID 31 (P): CB 32.812 32.812 33.047 -0.235 RESID 32 (G): N 106.245 106.245 106.073 0.172 RESID 32 (G): CA 45.791 45.791 45.289 0.502 RESID 32 (G): H 8.407 8.407 8.208 0.199 RESID 33 (F): N 116.330 116.330 120.779 -4.449 RESID 33 (F): HA 5.157 5.157 4.888 0.269 RESID 33 (F): CA 56.933 56.933 56.888 0.045 RESID 33 (F): CB 42.112 42.112 41.211 0.901 RESID 33 (F): H 7.865 7.865 7.714 0.151 RESID 34 (T): N 113.680 113.680 113.348 0.332 RESID 34 (T): HA 4.544 4.544 4.513 0.031 RESID 34 (T): CA 60.409 60.409 59.491 0.918 RESID 34 (T): CB 70.714 70.714 71.097 -0.383 RESID 34 (T): H 8.895 8.895 7.985 0.910 RESID 35 (A): N 123.074 123.074 125.579 -2.505 RESID 35 (A): HA 4.085 4.085 4.070 0.015 RESID 35 (A): CA 55.897 55.897 54.848 1.049 RESID 35 (A): CB 18.168 18.168 18.555 -0.387 RESID 35 (A): H 8.880 8.880 8.581 0.299 RESID 36 (S): N 112.915 112.915 114.862 -1.947 RESID 36 (S): HA 4.273 4.273 4.055 0.218 RESID 36 (S): CA 61.473 61.473 60.907 0.566 RESID 36 (S): CB 62.441 62.441 62.682 -0.241 RESID 36 (S): H 8.413 8.413 8.296 0.117 RESID 37 (Q): N 121.627 121.627 121.317 0.310 RESID 37 (Q): HA 4.276 4.276 4.198 0.078 RESID 37 (Q): CA 58.708 58.708 58.390 0.318 RESID 37 (Q): CB 29.193 29.193 28.433 0.760 RESID 37 (Q): H 7.639 7.639 8.445 -0.806 RESID 38 (L): N 119.757 119.757 119.389 0.368 RESID 38 (L): HA 3.827 3.827 3.926 -0.099 RESID 38 (L): CA 57.999 57.999 57.184 0.815 RESID 38 (L): CB 41.026 41.026 41.222 -0.196 RESID 38 (L): H 8.351 8.351 8.525 -0.174 RESID 39 (D): N 122.097 122.097 120.086 2.011 RESID 39 (D): HA 4.436 4.436 4.256 0.180 RESID 39 (D): CA 57.780 57.780 58.119 -0.339 RESID 39 (D): CB 40.372 40.372 40.654 -0.282 RESID 39 (D): H 7.962 7.962 7.761 0.201 RESID 40 (D): N 122.033 122.033 120.411 1.622 RESID 40 (D): HA 4.490 4.490 4.467 0.023 RESID 40 (D): CA 57.890 57.890 56.947 0.943 RESID 40 (D): CB 40.260 40.260 40.967 -0.707 RESID 40 (D): H 8.052 8.052 7.687 0.365 RESID 41 (M): N 121.130 121.130 119.341 1.789 RESID 41 (M): HA 4.191 4.191 4.015 0.176 RESID 41 (M): CA 57.798 57.798 59.762 -1.964 RESID 41 (M): CB 31.529 31.529 32.371 -0.842 RESID 41 (M): H 8.708 8.708 7.645 1.063 RESID 42 (S): N 116.303 116.303 114.604 1.699 RESID 42 (S): HA 4.301 4.301 4.141 0.160 RESID 42 (S): CA 62.145 62.145 61.728 0.417 RESID 42 (S): CB 62.835 62.835 63.027 -0.192 RESID 42 (S): H 8.364 8.364 8.430 -0.066 RESID 43 (T): N 119.136 119.136 119.347 -0.211 RESID 43 (T): HA 4.051 4.051 4.039 0.012 RESID 43 (T): CA 66.673 66.673 67.026 -0.353 RESID 43 (T): CB 68.635 68.635 68.941 -0.306 RESID 43 (T): H 7.944 7.944 7.487 0.457 RESID 44 (I): N 122.789 122.789 122.040 0.749 RESID 44 (I): HA 3.948 3.948 3.695 0.253 RESID 44 (I): CA 64.647 64.647 65.309 -0.662 RESID 44 (I): CB 38.047 38.047 37.590 0.457 RESID 44 (I): H 7.856 7.856 8.408 -0.552 RESID 45 (A): N 124.903 124.903 120.193 4.710 RESID 45 (A): HA 4.134 4.134 4.162 -0.028 RESID 45 (A): CA 56.079 56.079 54.771 1.308 RESID 45 (A): CB 18.978 18.978 18.248 0.730 RESID 45 (A): H 8.868 8.868 8.282 0.586 RESID 46 (Q): N 116.435 116.435 118.054 -1.619 RESID 46 (Q): HA 4.064 4.064 4.270 -0.206 RESID 46 (Q): CA 58.973 58.973 57.935 1.038 RESID 46 (Q): CB 28.320 28.320 29.471 -1.151 RESID 46 (Q): H 8.253 8.253 7.660 0.593 RESID 47 (S): N 116.211 116.211 116.685 -0.474 RESID 47 (S): HA 4.249 4.249 4.113 0.136 RESID 47 (S): CA 61.766 61.766 61.642 0.124 RESID 47 (S): CB 62.874 62.874 63.146 -0.272 RESID 47 (S): H 8.242 8.242 8.409 -0.167 RESID 48 (M): N 122.179 122.179 120.339 1.840 RESID 48 (M): HA 4.109 4.109 4.166 -0.057 RESID 48 (M): CA 57.695 57.695 57.952 -0.257 RESID 48 (M): CB 31.370 31.370 32.232 -0.862 RESID 48 (M): H 8.198 8.198 8.257 -0.059 RESID 49 (V): N 118.918 118.918 118.439 0.479 RESID 49 (V): HA 3.279 3.279 3.568 -0.289 RESID 49 (V): CA 67.937 67.937 66.295 1.642 RESID 49 (V): CB 31.553 31.553 31.552 0.000 RESID 49 (V): H 7.791 7.791 7.688 0.103 RESID 50 (Q): N 118.407 118.407 119.756 -1.349 RESID 50 (Q): HA 4.092 4.092 3.841 0.251 RESID 50 (Q): CA 59.126 59.126 59.623 -0.497 RESID 50 (Q): CB 28.203 28.203 28.557 -0.354 RESID 50 (Q): H 8.206 8.206 8.574 -0.368 RESID 51 (S): N 117.680 117.680 115.636 2.044 RESID 51 (S): HA 4.209 4.209 4.185 0.024 RESID 51 (S): CA 62.766 62.766 62.033 0.733 RESID 51 (S): CB 63.014 63.014 62.397 0.617 RESID 51 (S): H 8.394 8.394 7.940 0.454 RESID 52 (I): N 123.233 123.233 121.436 1.797 RESID 52 (I): HA 3.563 3.563 3.762 -0.199 RESID 52 (I): CA 64.881 64.881 64.594 0.287 RESID 52 (I): CB 37.871 37.871 37.468 0.403 RESID 52 (I): H 8.135 8.135 7.198 0.937 RESID 53 (Q): N 119.911 119.911 120.259 -0.348 RESID 53 (Q): HA 3.925 3.925 4.033 -0.108 RESID 53 (Q): CA 59.571 59.571 59.043 0.528 RESID 53 (Q): CB 27.933 27.933 28.210 -0.277 RESID 53 (Q): H 8.600 8.600 8.552 0.048 RESID 54 (S): N 115.414 115.414 115.454 -0.040 RESID 54 (S): HA 4.308 4.308 4.286 0.022 RESID 54 (S): CA 61.468 61.468 60.903 0.565 RESID 54 (S): CB 62.950 62.950 62.952 -0.002 RESID 54 (S): H 8.304 8.304 8.047 0.257 RESID 55 (L): N 121.576 121.576 123.699 -2.123 RESID 55 (L): HA 4.065 4.065 4.034 0.031 RESID 55 (L): CA 57.713 57.713 57.858 -0.144 RESID 55 (L): CB 42.353 42.353 41.733 0.620 RESID 55 (L): H 7.881 7.881 7.910 -0.029 RESID 56 (A): N 121.244 121.244 118.761 2.483 RESID 56 (A): HA 4.232 4.232 4.243 -0.011 RESID 56 (A): CA 54.401 54.401 54.139 0.262 RESID 56 (A): CB 18.262 18.262 18.450 -0.188 RESID 56 (A): H 8.007 8.007 8.234 -0.227 RESID 57 (A): N 121.370 121.370 120.576 0.794 RESID 57 (A): HA 4.213 4.213 4.119 0.094 RESID 57 (A): CA 54.516 54.516 53.719 0.797 RESID 57 (A): CB 18.540 18.540 19.518 -0.978 RESID 57 (A): H 8.026 8.026 7.765 0.261 RESID 58 (Q): N 114.464 114.464 115.681 -1.217 RESID 58 (Q): HA 4.344 4.344 4.496 -0.152 RESID 58 (Q): CA 56.027 56.027 55.607 0.420 RESID 58 (Q): CB 29.687 29.687 29.862 -0.175 RESID 58 (Q): H 7.759 7.759 8.088 -0.329 RESID 59 (G): N 108.318 108.318 108.201 0.117 RESID 59 (G): CA 46.136 46.136 45.852 0.284 RESID 59 (G): H 7.905 7.905 7.846 0.059 RESID 60 (R): N 118.325 118.325 120.521 -2.196 RESID 60 (R): HA 4.526 4.526 4.638 -0.112 RESID 60 (R): CA 55.728 55.728 55.018 0.710 RESID 60 (R): CB 31.690 31.690 33.648 -1.958 RESID 60 (R): H 8.097 8.097 8.391 -0.294 RESID 61 (T): N 116.640 116.640 120.930 -4.290 RESID 61 (T): HA 4.782 4.782 4.442 0.340 RESID 61 (T): CA 63.339 63.339 62.512 0.827 RESID 61 (T): CB 68.819 68.819 67.846 0.973 RESID 61 (T): H 8.038 8.038 8.676 -0.638 RESID 62 (S): N 119.882 119.882 123.558 -3.676 RESID 62 (S): HA 4.899 4.899 4.634 0.265 RESID 62 (S): CA 56.263 56.263 56.727 -0.464 RESID 62 (S): CB 63.827 63.827 63.426 0.401 RESID 62 (S): H 7.792 7.792 7.786 0.006 RESID 63 (P): HA 4.299 4.299 4.184 0.115 RESID 63 (P): CA 65.816 65.816 66.097 -0.282 RESID 63 (P): CB 32.217 32.217 31.856 0.361 RESID 64 (N): HA 4.547 4.547 4.503 0.044 RESID 64 (N): CA 56.195 56.195 55.389 0.806 RESID 64 (N): CB 38.070 38.070 37.944 0.126 RESID 65 (K): N 121.063 121.063 118.122 2.941 RESID 65 (K): HA 4.182 4.182 4.231 -0.049 RESID 65 (K): CA 58.552 58.552 57.889 0.662 RESID 65 (K): CB 32.707 32.707 32.468 0.239 RESID 65 (K): H 7.762 7.762 8.033 -0.271 RESID 66 (L): N 119.082 119.082 119.440 -0.358 RESID 66 (L): HA 4.063 4.063 4.282 -0.218 RESID 66 (L): CA 57.998 57.998 57.241 0.757 RESID 66 (L): CB 41.461 41.461 40.900 0.561 RESID 66 (L): H 7.934 7.934 7.823 0.111 RESID 67 (Q): N 119.220 119.220 115.615 3.605 RESID 67 (Q): HA 4.207 4.207 4.407 -0.200 RESID 67 (Q): CA 59.087 59.087 57.619 1.468 RESID 67 (Q): CB 28.215 28.215 28.225 -0.010 RESID 67 (Q): H 8.201 8.201 7.875 0.326 RESID 68 (A): N 121.749 121.749 121.796 -0.047 RESID 68 (A): HA 4.179 4.179 4.308 -0.129 RESID 68 (A): CA 55.275 55.275 54.407 0.868 RESID 68 (A): CB 18.105 18.105 20.118 -2.013 RESID 68 (A): H 7.739 7.739 7.634 0.105 RESID 69 (L): N 120.591 120.591 119.361 1.230 RESID 69 (L): HA 3.995 3.995 3.815 0.180 RESID 69 (L): CA 57.974 57.974 57.711 0.263 RESID 69 (L): CB 41.338 41.338 41.084 0.254 RESID 69 (L): H 7.888 7.888 8.772 -0.884 RESID 70 (N): N 119.586 119.586 117.523 2.063 RESID 70 (N): HA 4.531 4.531 5.094 -0.563 RESID 70 (N): CA 57.020 57.020 56.033 0.987 RESID 70 (N): CB 38.848 38.848 38.307 0.541 RESID 70 (N): H 8.356 8.356 8.016 0.340 RESID 71 (M): N 117.354 117.354 118.319 -0.965 RESID 71 (M): HA 4.271 4.271 4.666 -0.395 RESID 71 (M): CA 59.088 59.088 57.629 1.459 RESID 71 (M): CB 32.746 32.746 33.423 -0.678 RESID 71 (M): H 8.207 8.207 7.570 0.637 RESID 72 (A): N 123.354 123.354 123.776 -0.422 RESID 72 (A): HA 4.074 4.074 3.965 0.109 RESID 72 (A): CA 55.127 55.127 55.249 -0.122 RESID 72 (A): CB 18.157 18.157 18.151 0.006 RESID 72 (A): H 8.075 8.075 7.921 0.154 RESID 73 (F): N 120.968 120.968 115.844 5.124 RESID 73 (F): HA 4.518 4.518 4.317 0.201 RESID 73 (F): CA 59.432 59.432 58.214 1.218 RESID 73 (F): CB 39.597 39.597 38.045 1.552 RESID 73 (F): H 8.546 8.546 7.977 0.569 RESID 74 (A): N 119.865 119.865 122.953 -3.088 RESID 74 (A): HA 3.741 3.741 3.674 0.067 RESID 74 (A): CA 55.394 55.394 54.432 0.962 RESID 74 (A): CB 20.409 20.409 17.724 2.685 RESID 74 (A): H 8.593 8.593 7.488 1.105 RESID 75 (S): N 112.870 112.870 114.522 -1.652 RESID 75 (S): HA 3.581 3.581 3.991 -0.410 RESID 75 (S): CA 61.879 61.879 61.733 0.146 RESID 75 (S): CB 62.010 62.010 62.446 -0.436 RESID 75 (S): H 8.501 8.501 8.123 0.378 RESID 76 (S): N 118.492 118.492 117.185 1.307 RESID 76 (S): HA 4.301 4.301 4.227 0.074 RESID 76 (S): CA 62.748 62.748 61.131 1.617 RESID 76 (S): CB 63.013 63.013 63.249 -0.236 RESID 76 (S): H 8.152 8.152 7.445 0.707 RESID 77 (M): N 120.358 120.358 120.485 -0.127 RESID 77 (M): HA 3.999 3.999 4.379 -0.380 RESID 77 (M): CA 60.024 60.024 58.396 1.628 RESID 77 (M): CB 34.657 34.657 32.556 2.101 RESID 77 (M): H 8.130 8.130 7.535 0.595 RESID 78 (A): N 121.547 121.547 123.201 -1.654 RESID 78 (A): HA 3.926 3.926 4.064 -0.138 RESID 78 (A): CA 55.596 55.596 55.645 -0.049 RESID 78 (A): CB 20.399 20.399 18.063 2.336 RESID 78 (A): H 8.534 8.534 8.233 0.301 RESID 79 (E): N 116.654 116.654 117.013 -0.359 RESID 79 (E): HA 3.980 3.980 4.101 -0.121 RESID 79 (E): CA 59.402 59.402 58.694 0.708 RESID 79 (E): CB 29.823 29.823 29.213 0.610 RESID 79 (E): H 7.557 7.557 7.779 -0.222 RESID 80 (I): N 118.293 118.293 119.512 -1.219 RESID 80 (I): HA 3.958 3.958 4.026 -0.068 RESID 80 (I): CA 63.785 63.785 63.900 -0.115 RESID 80 (I): CB 38.307 38.307 38.438 -0.132 RESID 80 (I): H 7.239 7.239 7.299 -0.060 RESID 81 (A): N 121.511 121.511 123.320 -1.809 RESID 81 (A): HA 3.960 3.960 3.967 -0.007 RESID 81 (A): CA 54.738 54.738 54.827 -0.089 RESID 81 (A): CB 17.957 17.957 18.465 -0.508 RESID 81 (A): H 8.595 8.595 8.723 -0.128 RESID 82 (A): N 116.183 116.183 117.905 -1.722 RESID 82 (A): HA 4.288 4.288 4.227 0.061 RESID 82 (A): CA 52.601 52.601 52.509 0.092 RESID 82 (A): CB 19.394 19.394 18.428 0.966 RESID 82 (A): H 8.001 8.001 7.935 0.066 RESID 83 (S): N 113.212 113.212 114.791 -1.579 RESID 83 (S): HA 4.319 4.319 4.516 -0.197 RESID 83 (S): CA 59.243 59.243 56.943 2.300 RESID 83 (S): CB 63.971 63.971 62.778 1.193 RESID 83 (S): H 7.391 7.391 7.461 -0.070 RESID 84 (E): N 123.385 123.385 128.851 -5.466 RESID 84 (E): HA 4.431 4.431 4.544 -0.113 RESID 84 (E): CA 56.656 56.656 56.160 0.496 RESID 84 (E): CB 30.576 30.576 28.971 1.605 RESID 84 (E): H 8.421 8.421 8.432 -0.011 RESID 85 (E): N 121.674 121.674 124.492 -2.818 RESID 85 (E): HA 4.274 4.274 4.507 -0.233 RESID 85 (E): CA 57.127 57.127 55.355 1.772 RESID 85 (E): CB 30.191 30.191 31.695 -1.504 RESID 85 (E): H 8.407 8.407 7.818 0.589 RESID 86 (G): N 110.617 110.617 107.158 3.459 RESID 86 (G): CA 45.724 45.724 46.500 -0.776 RESID 86 (G): H 8.564 8.564 8.612 -0.048 RESID 87 (G): N 108.562 108.562 108.462 0.100 RESID 87 (G): CA 45.466 45.466 45.143 0.323 RESID 87 (G): H 8.257 8.257 8.218 0.039 RESID 88 (G): N 107.890 107.890 105.501 2.389 RESID 88 (G): CA 44.884 44.884 44.471 0.413 RESID 88 (G): H 8.100 8.100 7.748 0.352 RESID 89 (S): N 115.889 115.889 115.480 0.409 RESID 89 (S): HA 4.594 4.594 4.586 0.008 RESID 89 (S): CA 57.382 57.382 58.017 -0.635 RESID 89 (S): CB 65.271 65.271 64.133 1.138 RESID 89 (S): H 8.474 8.474 8.422 0.052 RESID 90 (L): N 124.688 124.688 123.488 1.200 RESID 90 (L): HA 4.124 4.124 4.162 -0.038 RESID 90 (L): CA 58.560 58.560 57.580 0.980 RESID 90 (L): CB 41.418 41.418 42.146 -0.728 RESID 90 (L): H 8.867 8.867 9.274 -0.407 RESID 91 (S): N 114.045 114.045 111.614 2.431 RESID 91 (S): CA 61.331 61.331 60.825 0.506 RESID 91 (S): CB 62.080 62.080 62.781 -0.701 RESID 91 (S): H 8.501 8.501 8.628 -0.127 RESID 92 (T): N 121.036 121.036 115.920 5.116 RESID 92 (T): HA 4.006 4.006 4.530 -0.524 RESID 92 (T): CA 66.537 66.537 63.489 3.048 RESID 92 (T): CB 68.326 68.326 69.195 -0.870 RESID 92 (T): H 7.818 7.818 7.631 0.187 RESID 93 (K): N 120.426 120.426 122.423 -1.997 RESID 93 (K): HA 3.789 3.789 4.116 -0.327 RESID 93 (K): CA 61.114 61.114 59.028 2.086 RESID 93 (K): CB 33.469 33.469 32.218 1.252 RESID 93 (K): H 8.146 8.146 7.731 0.415 RESID 94 (T): N 111.775 111.775 111.864 -0.089 RESID 94 (T): HA 3.933 3.933 4.205 -0.272 RESID 94 (T): CA 67.228 67.228 66.124 1.105 RESID 94 (T): CB 68.083 68.083 68.154 -0.071 RESID 94 (T): H 8.881 8.881 7.893 0.988 RESID 95 (S): N 119.066 119.066 117.566 1.500 RESID 95 (S): HA 4.397 4.397 4.200 0.197 RESID 95 (S): CA 62.060 62.060 61.951 0.109 RESID 95 (S): CB 62.693 62.693 62.852 -0.159 RESID 95 (S): H 8.134 8.134 8.081 0.053 RESID 96 (S): N 121.588 121.588 119.477 2.111 RESID 96 (S): HA 4.462 4.462 4.376 0.086 RESID 96 (S): CA 62.623 62.623 61.383 1.240 RESID 96 (S): CB 62.866 62.866 63.390 -0.524 RESID 96 (S): H 8.642 8.642 7.607 1.035 RESID 97 (I): N 122.467 122.467 123.997 -1.530 RESID 97 (I): HA 3.797 3.797 3.873 -0.076 RESID 97 (I): CA 66.834 66.834 65.624 1.210 RESID 97 (I): CB 38.715 38.715 37.656 1.059 RESID 97 (I): H 8.482 8.482 8.087 0.395 RESID 98 (A): N 122.100 122.100 121.825 0.275 RESID 98 (A): HA 4.054 4.054 4.025 0.029 RESID 98 (A): CA 56.228 56.228 55.407 0.821 RESID 98 (A): CB 18.417 18.417 18.196 0.221 RESID 98 (A): H 8.437 8.437 8.114 0.323 RESID 99 (S): N 115.737 115.737 115.284 0.453 RESID 99 (S): HA 4.366 4.366 4.208 0.158 RESID 99 (S): CA 62.029 62.029 62.339 -0.310 RESID 99 (S): CB 63.230 63.230 62.982 0.248 RESID 99 (S): H 8.658 8.658 7.862 0.796 RESID 100 (A): N 124.292 124.292 125.225 -0.933 RESID 100 (A): HA 4.245 4.245 4.009 0.236 RESID 100 (A): CA 55.391 55.391 55.321 0.070 RESID 100 (A): CB 18.492 18.492 18.422 0.070 RESID 100 (A): H 8.976 8.976 8.612 0.364 RESID 101 (M): N 119.143 119.143 117.578 1.565 RESID 101 (M): HA 4.054 4.054 4.009 0.045 RESID 101 (M): CA 61.026 61.026 59.592 1.434 RESID 101 (M): CB 34.483 34.483 32.619 1.864 RESID 101 (M): H 9.063 9.063 8.335 0.728 RESID 102 (S): N 116.778 116.778 115.585 1.193 RESID 102 (S): HA 4.363 4.363 4.236 0.127 RESID 102 (S): CA 63.348 63.348 62.065 1.283 RESID 102 (S): CB 62.593 62.593 63.085 -0.492 RESID 102 (S): H 8.693 8.693 8.267 0.426 RESID 103 (N): N 117.982 117.982 119.763 -1.781 RESID 103 (N): HA 4.464 4.464 4.550 -0.086 RESID 103 (N): CA 56.662 56.662 55.800 0.862 RESID 103 (N): CB 38.517 38.517 38.376 0.141 RESID 103 (N): H 8.108 8.108 8.290 -0.182 RESID 104 (A): N 122.272 122.272 122.865 -0.593 RESID 104 (A): HA 4.240 4.240 4.041 0.199 RESID 104 (A): CA 54.843 54.843 55.334 -0.491 RESID 104 (A): CB 18.233 18.233 18.328 -0.095 RESID 104 (A): H 7.892 7.892 8.156 -0.264 RESID 105 (F): N 119.096 119.096 119.570 -0.474 RESID 105 (F): HA 4.400 4.400 4.745 -0.345 RESID 105 (F): CA 63.843 63.843 59.135 4.708 RESID 105 (F): CB 39.487 39.487 39.635 -0.148 RESID 105 (F): H 8.580 8.580 8.478 0.102 RESID 106 (L): N 121.540 121.540 119.578 1.962 RESID 106 (L): HA 3.736 3.736 3.828 -0.092 RESID 106 (L): CA 59.156 59.156 57.994 1.162 RESID 106 (L): CB 41.335 41.335 41.613 -0.278 RESID 106 (L): H 8.226 8.226 7.822 0.404 RESID 107 (Q): N 114.603 114.603 118.253 -3.650 RESID 107 (Q): HA 4.190 4.190 4.196 -0.006 RESID 107 (Q): CA 57.418 57.418 58.480 -1.062 RESID 107 (Q): CB 29.491 29.491 28.583 0.908 RESID 107 (Q): H 8.132 8.132 8.430 -0.298 RESID 108 (T): N 108.290 108.290 112.694 -4.404 RESID 108 (T): HA 4.518 4.518 4.236 0.282 RESID 108 (T): CA 62.483 62.483 64.966 -2.483 RESID 108 (T): CB 70.390 70.390 69.030 1.360 RESID 108 (T): H 7.726 7.726 8.026 -0.300 RESID 109 (T): N 113.407 113.407 112.316 1.091 RESID 109 (T): HA 4.586 4.586 4.327 0.259 RESID 109 (T): CA 62.325 62.325 61.578 0.747 RESID 109 (T): CB 70.696 70.696 69.346 1.350 RESID 109 (T): H 8.907 8.907 7.609 1.298 RESID 110 (G): N 109.267 109.267 110.052 -0.785 RESID 110 (G): CA 45.568 45.568 45.882 -0.314 RESID 110 (G): H 8.361 8.361 7.981 0.380 RESID 111 (V): N 119.375 119.375 121.909 -2.534 RESID 111 (V): HA 4.255 4.255 4.225 0.030 RESID 111 (V): CA 60.882 60.882 61.370 -0.488 RESID 111 (V): CB 35.436 35.436 33.483 1.953 RESID 111 (V): H 7.784 7.784 7.441 0.343 RESID 112 (V): N 125.327 125.327 124.796 0.531 RESID 112 (V): HA 3.212 3.212 4.576 -1.364 RESID 112 (V): CA 64.479 64.479 60.370 4.109 RESID 112 (V): CB 32.696 32.696 35.364 -2.668 RESID 112 (V): H 8.747 8.747 8.377 0.370 RESID 113 (N): HA 4.502 4.502 4.872 -0.370 RESID 113 (N): CA 50.193 50.193 52.197 -2.004 RESID 113 (N): CB 37.122 37.122 38.565 -1.443 RESID 114 (Q): N 124.067 124.067 127.958 -3.891 RESID 114 (Q): HA 3.937 3.937 4.357 -0.420 RESID 114 (Q): CA 59.418 59.418 60.551 -1.133 RESID 114 (Q): CB 26.547 26.547 27.147 -0.600 RESID 114 (Q): H 8.394 8.394 8.605 -0.211 RESID 115 (P): HA 4.250 4.250 4.108 0.142 RESID 115 (P): CA 66.672 66.672 66.030 0.642 RESID 115 (P): CB 31.299 31.299 31.179 0.120 RESID 116 (F): N 117.820 117.820 118.150 -0.330 RESID 116 (F): HA 4.202 4.202 4.153 0.049 RESID 116 (F): CA 61.331 61.331 61.365 -0.034 RESID 116 (F): CB 39.519 39.519 38.975 0.544 RESID 116 (F): H 7.268 7.268 8.564 -1.296 RESID 117 (I): N 119.434 119.434 119.114 0.320 RESID 117 (I): HA 3.534 3.534 3.414 0.120 RESID 117 (I): CA 65.747 65.747 64.849 0.898 RESID 117 (I): CB 38.195 38.195 37.615 0.580 RESID 117 (I): H 7.641 7.641 7.856 -0.215 RESID 118 (N): N 119.834 119.834 116.451 3.383 RESID 118 (N): HA 4.313 4.313 4.717 -0.404 RESID 118 (N): CA 55.701 55.701 54.648 1.052 RESID 118 (N): CB 37.521 37.521 38.311 -0.790 RESID 118 (N): H 8.985 8.985 8.263 0.722 RESID 119 (E): N 121.164 121.164 120.809 0.355 RESID 119 (E): HA 4.023 4.023 4.219 -0.196 RESID 119 (E): CA 59.637 59.637 58.578 1.058 RESID 119 (E): CB 29.716 29.716 30.398 -0.682 RESID 119 (E): H 8.090 8.090 7.464 0.626 RESID 120 (I): N 117.906 117.906 119.570 -1.664 RESID 120 (I): HA 3.754 3.754 3.675 0.079 RESID 120 (I): CA 62.968 62.968 64.109 -1.141 RESID 120 (I): CB 35.814 35.814 36.579 -0.765 RESID 120 (I): H 8.025 8.025 8.498 -0.473 RESID 121 (T): N 112.720 112.720 112.843 -0.123 RESID 121 (T): HA 3.767 3.767 3.910 -0.143 RESID 121 (T): CA 67.203 67.203 66.564 0.639 RESID 121 (T): CB 68.380 68.380 68.022 0.358 RESID 121 (T): H 8.665 8.665 7.901 0.764 RESID 122 (Q): N 123.165 123.165 121.038 2.127 RESID 122 (Q): HA 4.088 4.088 4.195 -0.107 RESID 122 (Q): CA 59.262 59.262 58.112 1.150 RESID 122 (Q): CB 28.161 28.161 28.118 0.043 RESID 122 (Q): H 8.128 8.128 7.514 0.614 RESID 123 (L): N 120.702 120.702 121.016 -0.314 RESID 123 (L): HA 3.923 3.923 3.561 0.362 RESID 123 (L): CA 58.118 58.118 57.999 0.119 RESID 123 (L): CB 42.990 42.990 41.387 1.603 RESID 123 (L): H 8.173 8.173 8.286 -0.113 RESID 124 (V): N 118.840 118.840 118.240 0.600 RESID 124 (V): HA 3.615 3.615 3.803 -0.188 RESID 124 (V): CA 67.324 67.324 65.957 1.367 RESID 124 (V): CB 31.553 31.553 30.739 0.814 RESID 124 (V): H 8.742 8.742 8.443 0.299 RESID 125 (S): N 112.613 112.613 115.184 -2.571 RESID 125 (S): HA 4.050 4.050 4.106 -0.056 RESID 125 (S): CA 62.568 62.568 61.921 0.647 RESID 125 (S): CB 62.960 62.960 62.895 0.064 RESID 125 (S): H 7.883 7.883 7.493 0.390 RESID 126 (M): N 120.939 120.939 121.688 -0.749 RESID 126 (M): HA 4.052 4.052 4.083 -0.031 RESID 126 (M): CA 59.009 59.009 59.005 0.004 RESID 126 (M): CB 32.780 32.780 32.507 0.273 RESID 126 (M): H 8.091 8.091 8.025 0.066 RESID 127 (F): N 118.732 118.732 117.894 0.838 RESID 127 (F): HA 4.465 4.465 4.161 0.304 RESID 127 (F): CA 60.596 60.596 60.710 -0.114 RESID 127 (F): CB 38.911 38.911 37.698 1.213 RESID 127 (F): H 8.755 8.755 8.487 0.268 RESID 128 (A): N 121.647 121.647 121.043 0.604 RESID 128 (A): HA 4.217 4.217 4.039 0.178 RESID 128 (A): CA 54.504 54.504 54.725 -0.221 RESID 128 (A): CB 19.557 19.557 18.455 1.102 RESID 128 (A): H 8.638 8.638 7.714 0.924 RESID 129 (Q): N 115.892 115.892 116.737 -0.845 RESID 129 (Q): HA 4.223 4.223 4.194 0.029 RESID 129 (Q): CA 57.240 57.240 57.496 -0.256 RESID 129 (Q): CB 29.377 29.377 29.086 0.291 RESID 129 (Q): H 7.789 7.789 7.522 0.267 RESID 130 (A): N 122.349 122.349 121.298 1.051 RESID 130 (A): HA 4.271 4.271 4.191 0.080 RESID 130 (A): CA 53.907 53.907 53.226 0.681 RESID 130 (A): CB 18.985 18.985 19.080 -0.095 RESID 130 (A): H 7.791 7.791 7.948 -0.157 RESID 131 (G): N 106.497 106.497 107.316 -0.819 RESID 131 (G): CA 45.772 45.772 45.832 -0.060 RESID 131 (G): H 8.157 8.157 7.947 0.210 RESID 132 (M): N 119.229 119.229 116.842 2.387 RESID 132 (M): HA 4.473 4.473 4.571 -0.098 RESID 132 (M): CA 55.973 55.973 55.034 0.939 RESID 132 (M): CB 33.129 33.129 32.607 0.522 RESID 132 (M): H 7.929 7.929 8.431 -0.502 RESID 133 (N): N 118.982 118.982 117.762 1.220 RESID 133 (N): HA 4.741 4.741 4.696 0.045 RESID 133 (N): CA 53.368 53.368 53.624 -0.257 RESID 133 (N): CB 39.349 39.349 39.031 0.318 RESID 133 (N): H 8.334 8.334 8.201 0.133 RESID 134 (D): N 120.983 120.983 117.735 3.248 RESID 134 (D): HA 4.643 4.643 4.720 -0.077 RESID 134 (D): CA 54.507 54.507 53.089 1.418 RESID 134 (D): CB 41.283 41.283 40.454 0.829 RESID 134 (D): H 8.282 8.282 7.725 0.557 RESID 135 (V): N 119.922 119.922 122.417 -2.495 RESID 135 (V): HA 4.197 4.197 3.947 0.250 RESID 135 (V): CA 62.327 62.327 63.970 -1.643 RESID 135 (V): CB 32.714 32.714 32.234 0.480 RESID 135 (V): H 8.080 8.080 8.344 -0.264 RESID 136 (S): N 119.994 119.994 117.380 2.614 RESID 136 (S): HA 4.459 4.459 4.601 -0.142 RESID 136 (S): CA 58.412 58.412 57.798 0.614 RESID 136 (S): CB 64.068 64.068 62.087 1.981 RESID 136 (S): H 8.397 8.397 8.136 0.261 N HA C CA CB H RESID 4 (N): 4.084 ----- ----- 2.249 ----- -0.410 RESID 6 (H): ----- 0.163 ----- -0.019 0.884 ----- RESID 7 (T): -5.477 -0.046 ----- -0.714 0.452 -0.319 RESID 8 (T): -2.523 -0.187 ----- 0.662 -0.058 0.269 RESID 9 (P): ----- -0.058 ----- -0.969 0.390 ----- RESID 10 (W): -3.048 0.215 ----- -1.619 2.814 -0.380 RESID 11 (T): -5.801 -0.232 ----- -0.589 0.318 -0.370 RESID 12 (N): -2.156 -0.079 ----- 0.258 -0.956 -0.100 RESID 13 (P): ----- -0.151 ----- -0.145 0.457 ----- RESID 14 (G): 1.517 ----- ----- 0.582 ----- -0.052 RESID 15 (L): 1.256 0.126 ----- 0.602 0.052 0.094 RESID 16 (A): -0.421 0.019 ----- 0.831 1.252 -0.211 RESID 17 (E): -2.737 -0.053 ----- -0.183 0.229 -0.258 RESID 18 (N): 0.289 0.015 ----- -0.693 -0.414 -0.252 RESID 19 (F): -1.139 -0.412 ----- 0.460 0.333 0.792 RESID 20 (M): 0.490 0.498 ----- 0.003 0.543 0.054 RESID 21 (N): -0.493 0.074 ----- -0.930 -0.570 -0.103 RESID 22 (S): -0.289 -0.035 ----- 0.331 -0.226 0.028 RESID 23 (F): 0.604 -0.093 ----- -0.023 0.209 0.560 RESID 24 (M): -2.451 0.572 ----- -3.607 -2.034 -0.216 RESID 25 (Q): 3.265 0.064 ----- 0.796 -0.234 -0.031 RESID 26 (G): 0.994 ----- ----- 0.828 ----- 0.165 RESID 27 (L): 0.172 -0.247 ----- 0.587 0.439 0.124 RESID 28 (S): -3.767 -0.075 ----- 0.753 0.670 -0.665 RESID 29 (S): -0.878 0.257 ----- -0.612 0.332 -0.033 RESID 30 (M): 0.024 0.102 ----- 0.096 -0.188 -0.048 RESID 31 (P): ----- 0.209 ----- 0.323 -0.235 ----- RESID 32 (G): 0.172 ----- ----- 0.502 ----- 0.199 RESID 33 (F): -4.449 0.269 ----- 0.045 0.901 0.151 RESID 34 (T): 0.332 0.031 ----- 0.918 -0.383 0.910 RESID 35 (A): -2.505 0.015 ----- 1.049 -0.387 0.299 RESID 36 (S): -1.947 0.218 ----- 0.566 -0.241 0.117 RESID 37 (Q): 0.310 0.078 ----- 0.318 0.760 -0.806 RESID 38 (L): 0.368 -0.099 ----- 0.815 -0.196 -0.174 RESID 39 (D): 2.011 0.180 ----- -0.339 -0.282 0.201 RESID 40 (D): 1.622 0.023 ----- 0.943 -0.707 0.365 RESID 41 (M): 1.789 0.176 ----- -1.964 -0.842 1.063 RESID 42 (S): 1.699 0.160 ----- 0.417 -0.192 -0.066 RESID 43 (T): -0.211 0.012 ----- -0.353 -0.306 0.457 RESID 44 (I): 0.749 0.253 ----- -0.662 0.457 -0.552 RESID 45 (A): 4.710 -0.028 ----- 1.308 0.730 0.586 RESID 46 (Q): -1.619 -0.206 ----- 1.038 -1.151 0.593 RESID 47 (S): -0.474 0.136 ----- 0.124 -0.272 -0.167 RESID 48 (M): 1.840 -0.057 ----- -0.257 -0.862 -0.059 RESID 49 (V): 0.479 -0.289 ----- 1.642 0.000 0.103 RESID 50 (Q): -1.349 0.251 ----- -0.497 -0.354 -0.368 RESID 51 (S): 2.044 0.024 ----- 0.733 0.617 0.454 RESID 52 (I): 1.797 -0.199 ----- 0.287 0.403 0.937 RESID 53 (Q): -0.348 -0.108 ----- 0.528 -0.277 0.048 RESID 54 (S): -0.040 0.022 ----- 0.565 -0.002 0.257 RESID 55 (L): -2.123 0.031 ----- -0.144 0.620 -0.029 RESID 56 (A): 2.483 -0.011 ----- 0.262 -0.188 -0.227 RESID 57 (A): 0.794 0.094 ----- 0.797 -0.978 0.261 RESID 58 (Q): -1.217 -0.152 ----- 0.420 -0.175 -0.329 RESID 59 (G): 0.117 ----- ----- 0.284 ----- 0.059 RESID 60 (R): -2.196 -0.112 ----- 0.710 -1.958 -0.294 RESID 61 (T): -4.290 0.340 ----- 0.827 0.973 -0.638 RESID 62 (S): -3.676 0.265 ----- -0.464 0.401 0.006 RESID 63 (P): ----- 0.115 ----- -0.282 0.361 ----- RESID 64 (N): ----- 0.044 ----- 0.806 0.126 ----- RESID 65 (K): 2.941 -0.049 ----- 0.662 0.239 -0.271 RESID 66 (L): -0.358 -0.218 ----- 0.757 0.561 0.111 RESID 67 (Q): 3.605 -0.200 ----- 1.468 -0.010 0.326 RESID 68 (A): -0.047 -0.129 ----- 0.868 -2.013 0.105 RESID 69 (L): 1.230 0.180 ----- 0.263 0.254 -0.884 RESID 70 (N): 2.063 -0.563 ----- 0.987 0.541 0.340 RESID 71 (M): -0.965 -0.395 ----- 1.459 -0.678 0.637 RESID 72 (A): -0.422 0.109 ----- -0.122 0.006 0.154 RESID 73 (F): 5.124 0.201 ----- 1.218 1.552 0.569 RESID 74 (A): -3.088 0.067 ----- 0.962 2.685 1.105 RESID 75 (S): -1.652 -0.410 ----- 0.146 -0.436 0.378 RESID 76 (S): 1.307 0.074 ----- 1.617 -0.236 0.707 RESID 77 (M): -0.127 -0.380 ----- 1.628 2.101 0.595 RESID 78 (A): -1.654 -0.138 ----- -0.049 2.336 0.301 RESID 79 (E): -0.359 -0.121 ----- 0.708 0.610 -0.222 RESID 80 (I): -1.219 -0.068 ----- -0.115 -0.132 -0.060 RESID 81 (A): -1.809 -0.007 ----- -0.089 -0.508 -0.128 RESID 82 (A): -1.722 0.061 ----- 0.092 0.966 0.066 RESID 83 (S): -1.579 -0.197 ----- 2.300 1.193 -0.070 RESID 84 (E): -5.466 -0.113 ----- 0.496 1.605 -0.011 RESID 85 (E): -2.818 -0.233 ----- 1.772 -1.504 0.589 RESID 86 (G): 3.459 ----- ----- -0.776 ----- -0.048 RESID 87 (G): 0.100 ----- ----- 0.323 ----- 0.039 RESID 88 (G): 2.389 ----- ----- 0.413 ----- 0.352 RESID 89 (S): 0.409 0.008 ----- -0.635 1.138 0.052 RESID 90 (L): 1.200 -0.038 ----- 0.980 -0.728 -0.407 RESID 91 (S): 2.431 ----- ----- 0.506 -0.701 -0.127 RESID 92 (T): 5.116 -0.524 ----- 3.048 -0.870 0.187 RESID 93 (K): -1.997 -0.327 ----- 2.086 1.252 0.415 RESID 94 (T): -0.089 -0.272 ----- 1.105 -0.071 0.988 RESID 95 (S): 1.500 0.197 ----- 0.109 -0.159 0.053 RESID 96 (S): 2.111 0.086 ----- 1.240 -0.524 1.035 RESID 97 (I): -1.530 -0.076 ----- 1.210 1.059 0.395 RESID 98 (A): 0.275 0.029 ----- 0.821 0.221 0.323 RESID 99 (S): 0.453 0.158 ----- -0.310 0.248 0.796 RESID 100 (A): -0.933 0.236 ----- 0.070 0.070 0.364 RESID 101 (M): 1.565 0.045 ----- 1.434 1.864 0.728 RESID 102 (S): 1.193 0.127 ----- 1.283 -0.492 0.426 RESID 103 (N): -1.781 -0.086 ----- 0.862 0.141 -0.182 RESID 104 (A): -0.593 0.199 ----- -0.491 -0.095 -0.264 RESID 105 (F): -0.474 -0.345 ----- 4.708 -0.148 0.102 RESID 106 (L): 1.962 -0.092 ----- 1.162 -0.278 0.404 RESID 107 (Q): -3.650 -0.006 ----- -1.062 0.908 -0.298 RESID 108 (T): -4.404 0.282 ----- -2.483 1.360 -0.300 RESID 109 (T): 1.091 0.259 ----- 0.747 1.350 1.298 RESID 110 (G): -0.785 ----- ----- -0.314 ----- 0.380 RESID 111 (V): -2.534 0.030 ----- -0.488 1.953 0.343 RESID 112 (V): 0.531 -1.364 ----- 4.109 -2.668 0.370 RESID 113 (N): ----- -0.370 ----- -2.004 -1.443 ----- RESID 114 (Q): -3.891 -0.420 ----- -1.133 -0.600 -0.211 RESID 115 (P): ----- 0.142 ----- 0.642 0.120 ----- RESID 116 (F): -0.330 0.049 ----- -0.034 0.544 -1.296 RESID 117 (I): 0.320 0.120 ----- 0.898 0.580 -0.215 RESID 118 (N): 3.383 -0.404 ----- 1.052 -0.790 0.722 RESID 119 (E): 0.355 -0.196 ----- 1.058 -0.682 0.626 RESID 120 (I): -1.664 0.079 ----- -1.141 -0.765 -0.473 RESID 121 (T): -0.123 -0.143 ----- 0.639 0.358 0.764 RESID 122 (Q): 2.127 -0.107 ----- 1.150 0.043 0.614 RESID 123 (L): -0.314 0.362 ----- 0.119 1.603 -0.113 RESID 124 (V): 0.600 -0.188 ----- 1.367 0.814 0.299 RESID 125 (S): -2.571 -0.056 ----- 0.647 0.064 0.390 RESID 126 (M): -0.749 -0.031 ----- 0.004 0.273 0.066 RESID 127 (F): 0.838 0.304 ----- -0.114 1.213 0.268 RESID 128 (A): 0.604 0.178 ----- -0.221 1.102 0.924 RESID 129 (Q): -0.845 0.029 ----- -0.256 0.291 0.267 RESID 130 (A): 1.051 0.080 ----- 0.681 -0.095 -0.157 RESID 131 (G): -0.819 ----- ----- -0.060 ----- 0.210 RESID 132 (M): 2.387 -0.098 ----- 0.939 0.522 -0.502 RESID 133 (N): 1.220 0.045 ----- -0.257 0.318 0.133 RESID 134 (D): 3.248 -0.077 ----- 1.418 0.829 0.557 RESID 135 (V): -2.495 0.250 ----- -1.643 0.480 -0.264 RESID 136 (S): 2.614 -0.142 ----- 0.614 1.981 0.261 DATA CS_STAT_INFO N RMS: 2.186 ppm Count: 124 Average Difference: 0.134 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 139 Average Difference: -0.008 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 133 Average Difference: -0.391 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 122 Average Difference: -0.179 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 124 Average Difference: -0.134 +/- 0.439 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.693 0.577 RESID 4 (N): N 124.122 124.122 119.275 4.847 RESID 4 (N): CA 54.827 54.827 54.812 0.015 RESID 4 (N): H 7.979 7.979 8.608 -0.629 RESID 6 (H): HA 4.692 4.692 4.783 -0.091 RESID 6 (H): CA 56.068 56.068 55.152 0.916 RESID 6 (H): CB 31.102 31.102 30.090 1.012 RESID 7 (T): N 115.462 115.462 117.377 -1.915 RESID 7 (T): HA 4.312 4.312 4.149 0.163 RESID 7 (T): CA 62.316 62.316 63.647 -1.331 RESID 7 (T): CB 69.849 69.849 68.722 1.127 RESID 7 (T): H 8.132 8.132 7.761 0.371 RESID 8 (T): N 115.752 115.752 118.482 -2.730 RESID 8 (T): HA 4.164 4.164 4.016 0.148 RESID 8 (T): CA 58.419 58.419 57.807 0.612 RESID 8 (T): CB 69.385 69.385 69.302 0.083 RESID 8 (T): H 7.981 7.981 7.794 0.187 RESID 9 (P): HA 3.952 3.952 4.154 -0.202 RESID 9 (P): CA 63.035 63.035 62.984 0.051 RESID 9 (P): CB 30.659 30.659 30.180 0.479 RESID 10 (W): N 111.703 111.703 116.361 -4.658 RESID 10 (W): HA 4.896 4.896 4.744 0.152 RESID 10 (W): CA 54.469 54.469 55.757 -1.288 RESID 10 (W): CB 31.246 31.246 29.511 1.735 RESID 10 (W): H 6.710 6.710 7.206 -0.496 RESID 11 (T): N 106.459 106.459 112.670 -6.211 RESID 11 (T): HA 3.893 3.893 4.160 -0.267 RESID 11 (T): CA 64.050 64.050 64.027 0.023 RESID 11 (T): CB 69.312 69.312 68.990 0.321 RESID 11 (T): H 7.197 7.197 7.575 -0.378 RESID 12 (N): N 116.465 116.465 118.962 -2.497 RESID 12 (N): HA 5.108 5.108 5.170 -0.062 RESID 12 (N): CA 51.325 51.325 50.878 0.447 RESID 12 (N): CB 40.629 40.629 40.555 0.074 RESID 12 (N): H 7.285 7.285 7.500 -0.215 RESID 13 (P): HA 4.199 4.199 4.284 -0.085 RESID 13 (P): CA 65.511 65.511 66.028 -0.517 RESID 13 (P): CB 32.552 32.552 32.087 0.465 RESID 14 (G): N 109.155 109.155 106.601 2.554 RESID 14 (G): CA 47.154 47.154 46.824 0.330 RESID 14 (G): H 8.364 8.364 8.630 -0.266 RESID 15 (L): N 124.654 124.654 123.320 1.334 RESID 15 (L): HA 4.337 4.337 4.228 0.109 RESID 15 (L): CA 57.547 57.547 56.878 0.669 RESID 15 (L): CB 41.670 41.670 41.608 0.062 RESID 15 (L): H 7.910 7.910 7.758 0.152 RESID 16 (A): N 121.271 121.271 122.570 -1.299 RESID 16 (A): HA 4.004 4.004 4.202 -0.198 RESID 16 (A): CA 56.430 56.430 55.266 1.164 RESID 16 (A): CB 19.453 19.453 18.386 1.067 RESID 16 (A): H 8.440 8.440 8.680 -0.240 RESID 17 (E): N 117.125 117.125 119.727 -2.602 RESID 17 (E): HA 3.961 3.961 3.941 0.020 RESID 17 (E): CA 59.613 59.613 60.015 -0.402 RESID 17 (E): CB 30.002 30.002 29.703 0.299 RESID 17 (E): H 7.971 7.971 8.594 -0.623 RESID 18 (N): N 118.526 118.526 118.195 0.331 RESID 18 (N): HA 4.543 4.543 4.531 0.012 RESID 18 (N): CA 56.296 56.296 56.893 -0.597 RESID 18 (N): CB 38.322 38.322 38.736 -0.414 RESID 18 (N): H 8.071 8.071 8.222 -0.151 RESID 19 (F): N 122.197 122.197 123.540 -1.343 RESID 19 (F): HA 3.875 3.875 4.302 -0.427 RESID 19 (F): CA 62.300 62.300 61.778 0.522 RESID 19 (F): CB 39.499 39.499 39.192 0.307 RESID 19 (F): H 9.658 9.658 8.997 0.661 RESID 20 (M): N 118.488 118.488 118.043 0.445 RESID 20 (M): HA 4.432 4.432 3.966 0.466 RESID 20 (M): CA 57.732 57.732 57.394 0.338 RESID 20 (M): CB 31.999 31.999 31.193 0.806 RESID 20 (M): H 8.874 8.874 8.723 0.151 RESID 21 (N): N 118.434 118.434 119.637 -1.203 RESID 21 (N): HA 4.539 4.539 4.375 0.164 RESID 21 (N): CA 56.268 56.268 56.484 -0.216 RESID 21 (N): CB 37.986 37.986 38.520 -0.534 RESID 21 (N): H 8.468 8.468 8.765 -0.297 RESID 22 (S): N 116.181 116.181 115.986 0.195 RESID 22 (S): HA 4.193 4.193 4.222 -0.029 RESID 22 (S): CA 62.195 62.195 61.864 0.331 RESID 22 (S): CB 62.997 62.997 63.193 -0.196 RESID 22 (S): H 7.936 7.936 8.027 -0.091 RESID 23 (F): N 125.045 125.045 124.259 0.786 RESID 23 (F): HA 4.014 4.014 4.133 -0.119 RESID 23 (F): CA 60.463 60.463 61.003 -0.540 RESID 23 (F): CB 38.969 38.969 38.875 0.094 RESID 23 (F): H 9.054 9.054 8.091 0.963 RESID 24 (M): N 117.336 117.336 117.527 -0.191 RESID 24 (M): HA 4.029 4.029 3.598 0.431 RESID 24 (M): CA 56.117 56.117 59.472 -3.355 RESID 24 (M): CB 30.378 30.378 31.814 -1.436 RESID 24 (M): H 8.314 8.314 8.602 -0.288 RESID 25 (Q): N 120.286 120.286 118.542 1.744 RESID 25 (Q): HA 3.982 3.982 4.008 -0.026 RESID 25 (Q): CA 59.206 59.206 58.067 1.139 RESID 25 (Q): CB 28.304 28.304 28.433 -0.129 RESID 25 (Q): H 8.044 8.044 7.784 0.260 RESID 26 (G): N 107.817 107.817 106.744 1.073 RESID 26 (G): CA 47.018 47.018 46.194 0.824 RESID 26 (G): H 8.101 8.101 7.826 0.275 RESID 27 (L): N 122.926 122.926 122.498 0.428 RESID 27 (L): HA 3.786 3.786 4.059 -0.273 RESID 27 (L): CA 57.394 57.394 56.487 0.907 RESID 27 (L): CB 42.108 42.108 41.414 0.694 RESID 27 (L): H 8.391 8.391 8.199 0.192 RESID 28 (S): N 109.497 109.497 114.380 -4.883 RESID 28 (S): HA 4.150 4.150 4.274 -0.124 RESID 28 (S): CA 61.223 61.223 60.199 1.024 RESID 28 (S): CB 63.390 63.390 62.407 0.983 RESID 28 (S): H 7.519 7.519 8.107 -0.588 RESID 29 (S): N 114.590 114.590 114.619 -0.029 RESID 29 (S): HA 4.739 4.739 4.540 0.199 RESID 29 (S): CA 58.035 58.035 58.307 -0.272 RESID 29 (S): CB 64.626 64.626 64.015 0.611 RESID 29 (S): H 7.451 7.451 7.431 0.020 RESID 30 (M): N 122.408 122.408 122.819 -0.411 RESID 30 (M): HA 4.946 4.946 4.804 0.142 RESID 30 (M): CA 53.633 53.633 53.272 0.361 RESID 30 (M): CB 32.300 32.300 32.456 -0.156 RESID 30 (M): H 7.659 7.659 7.474 0.185 RESID 31 (P): HA 4.668 4.668 4.438 0.230 RESID 31 (P): CA 62.950 62.950 63.245 -0.295 RESID 31 (P): CB 32.812 32.812 32.566 0.245 RESID 32 (G): N 106.245 106.245 105.601 0.644 RESID 32 (G): CA 45.791 45.791 45.250 0.541 RESID 32 (G): H 8.407 8.407 8.632 -0.225 RESID 33 (F): N 116.330 116.330 119.334 -3.004 RESID 33 (F): HA 5.157 5.157 4.833 0.324 RESID 33 (F): CA 56.933 56.933 57.398 -0.465 RESID 33 (F): CB 42.112 42.112 41.304 0.808 RESID 33 (F): H 7.865 7.865 7.481 0.384 RESID 34 (T): N 113.680 113.680 113.936 -0.256 RESID 34 (T): HA 4.544 4.544 4.568 -0.024 RESID 34 (T): CA 60.409 60.409 60.993 -0.584 RESID 34 (T): CB 70.714 70.714 71.770 -1.056 RESID 34 (T): H 8.895 8.895 7.810 1.085 RESID 35 (A): N 123.074 123.074 124.148 -1.074 RESID 35 (A): HA 4.085 4.085 4.031 0.054 RESID 35 (A): CA 55.897 55.897 55.460 0.437 RESID 35 (A): CB 18.168 18.168 18.716 -0.548 RESID 35 (A): H 8.880 8.880 8.673 0.207 RESID 36 (S): N 112.915 112.915 115.235 -2.320 RESID 36 (S): HA 4.273 4.273 4.009 0.264 RESID 36 (S): CA 61.473 61.473 61.969 -0.496 RESID 36 (S): CB 62.441 62.441 62.881 -0.440 RESID 36 (S): H 8.413 8.413 8.308 0.105 RESID 37 (Q): N 121.627 121.627 120.929 0.698 RESID 37 (Q): HA 4.276 4.276 4.170 0.106 RESID 37 (Q): CA 58.708 58.708 58.977 -0.269 RESID 37 (Q): CB 29.193 29.193 28.547 0.646 RESID 37 (Q): H 7.639 7.639 8.317 -0.678 RESID 38 (L): N 119.757 119.757 120.197 -0.440 RESID 38 (L): HA 3.827 3.827 3.858 -0.031 RESID 38 (L): CA 57.999 57.999 57.354 0.645 RESID 38 (L): CB 41.026 41.026 41.361 -0.335 RESID 38 (L): H 8.351 8.351 8.469 -0.118 RESID 39 (D): N 122.097 122.097 119.946 2.151 RESID 39 (D): HA 4.436 4.436 4.327 0.109 RESID 39 (D): CA 57.780 57.780 57.984 -0.204 RESID 39 (D): CB 40.372 40.372 40.936 -0.564 RESID 39 (D): H 7.962 7.962 7.978 -0.016 RESID 40 (D): N 122.033 122.033 120.247 1.786 RESID 40 (D): HA 4.490 4.490 4.423 0.067 RESID 40 (D): CA 57.890 57.890 57.164 0.725 RESID 40 (D): CB 40.260 40.260 41.069 -0.809 RESID 40 (D): H 8.052 8.052 7.669 0.383 RESID 41 (M): N 121.130 121.130 118.851 2.279 RESID 41 (M): HA 4.191 4.191 4.074 0.117 RESID 41 (M): CA 57.798 57.798 57.791 0.007 RESID 41 (M): CB 31.529 31.529 31.150 0.379 RESID 41 (M): H 8.708 8.708 8.389 0.319 RESID 42 (S): N 116.303 116.303 114.095 2.208 RESID 42 (S): HA 4.301 4.301 4.127 0.174 RESID 42 (S): CA 62.145 62.145 62.159 -0.014 RESID 42 (S): CB 62.835 62.835 62.859 -0.025 RESID 42 (S): H 8.364 8.364 8.138 0.226 RESID 43 (T): N 119.136 119.136 119.211 -0.075 RESID 43 (T): HA 4.051 4.051 4.141 -0.090 RESID 43 (T): CA 66.673 66.673 67.031 -0.358 RESID 43 (T): CB 68.635 68.635 68.761 -0.126 RESID 43 (T): H 7.944 7.944 7.400 0.544 RESID 44 (I): N 122.789 122.789 121.889 0.900 RESID 44 (I): HA 3.948 3.948 3.610 0.338 RESID 44 (I): CA 64.647 64.647 65.677 -1.030 RESID 44 (I): CB 38.047 38.047 37.413 0.634 RESID 44 (I): H 7.856 7.856 7.997 -0.141 RESID 45 (A): N 124.903 124.903 122.180 2.723 RESID 45 (A): HA 4.134 4.134 4.013 0.121 RESID 45 (A): CA 56.079 56.079 55.093 0.986 RESID 45 (A): CB 18.978 18.978 18.153 0.825 RESID 45 (A): H 8.868 8.868 8.518 0.350 RESID 46 (Q): N 116.435 116.435 118.421 -1.986 RESID 46 (Q): HA 4.064 4.064 4.038 0.026 RESID 46 (Q): CA 58.973 58.973 58.922 0.050 RESID 46 (Q): CB 28.320 28.320 28.774 -0.454 RESID 46 (Q): H 8.253 8.253 7.812 0.441 RESID 47 (S): N 116.211 116.211 116.309 -0.098 RESID 47 (S): HA 4.249 4.249 4.438 -0.189 RESID 47 (S): CA 61.766 61.766 60.928 0.838 RESID 47 (S): CB 62.874 62.874 62.856 0.018 RESID 47 (S): H 8.242 8.242 8.491 -0.249 RESID 48 (M): N 122.179 122.179 120.412 1.767 RESID 48 (M): HA 4.109 4.109 4.067 0.042 RESID 48 (M): CA 57.695 57.695 57.828 -0.133 RESID 48 (M): CB 31.370 31.370 31.747 -0.377 RESID 48 (M): H 8.198 8.198 8.246 -0.048 RESID 49 (V): N 118.918 118.918 120.021 -1.103 RESID 49 (V): HA 3.279 3.279 3.518 -0.239 RESID 49 (V): CA 67.937 67.937 66.844 1.093 RESID 49 (V): CB 31.553 31.553 31.304 0.249 RESID 49 (V): H 7.791 7.791 7.633 0.158 RESID 50 (Q): N 118.407 118.407 118.581 -0.174 RESID 50 (Q): HA 4.092 4.092 3.896 0.196 RESID 50 (Q): CA 59.126 59.126 59.329 -0.203 RESID 50 (Q): CB 28.203 28.203 28.273 -0.070 RESID 50 (Q): H 8.206 8.206 8.461 -0.255 RESID 51 (S): N 117.680 117.680 115.986 1.694 RESID 51 (S): HA 4.209 4.209 4.126 0.083 RESID 51 (S): CA 62.766 62.766 61.731 1.035 RESID 51 (S): CB 63.014 63.014 62.948 0.066 RESID 51 (S): H 8.394 8.394 8.167 0.227 RESID 52 (I): N 123.233 123.233 121.799 1.434 RESID 52 (I): HA 3.563 3.563 3.766 -0.203 RESID 52 (I): CA 64.881 64.881 64.897 -0.016 RESID 52 (I): CB 37.871 37.871 37.692 0.179 RESID 52 (I): H 8.135 8.135 7.760 0.375 RESID 53 (Q): N 119.911 119.911 119.822 0.089 RESID 53 (Q): HA 3.925 3.925 3.987 -0.062 RESID 53 (Q): CA 59.571 59.571 59.015 0.556 RESID 53 (Q): CB 27.933 27.933 28.224 -0.291 RESID 53 (Q): H 8.600 8.600 8.531 0.069 RESID 54 (S): N 115.414 115.414 115.657 -0.243 RESID 54 (S): HA 4.308 4.308 4.204 0.104 RESID 54 (S): CA 61.468 61.468 61.611 -0.143 RESID 54 (S): CB 62.950 62.950 62.982 -0.032 RESID 54 (S): H 8.304 8.304 8.340 -0.036 RESID 55 (L): N 121.576 121.576 121.962 -0.386 RESID 55 (L): HA 4.065 4.065 3.994 0.071 RESID 55 (L): CA 57.713 57.713 58.060 -0.347 RESID 55 (L): CB 42.353 42.353 41.893 0.460 RESID 55 (L): H 7.881 7.881 8.296 -0.415 RESID 56 (A): N 121.244 121.244 119.445 1.799 RESID 56 (A): HA 4.232 4.232 4.167 0.065 RESID 56 (A): CA 54.401 54.401 53.924 0.477 RESID 56 (A): CB 18.262 18.262 18.761 -0.499 RESID 56 (A): H 8.007 8.007 8.019 -0.012 RESID 57 (A): N 121.370 121.370 120.096 1.274 RESID 57 (A): HA 4.213 4.213 4.136 0.077 RESID 57 (A): CA 54.516 54.516 53.625 0.891 RESID 57 (A): CB 18.540 18.540 19.288 -0.748 RESID 57 (A): H 8.026 8.026 7.138 0.888 RESID 58 (Q): N 114.464 114.464 117.790 -3.326 RESID 58 (Q): HA 4.344 4.344 4.103 0.241 RESID 58 (Q): CA 56.027 56.027 57.947 -1.920 RESID 58 (Q): CB 29.687 29.687 29.607 0.080 RESID 58 (Q): H 7.759 7.759 8.263 -0.504 RESID 59 (G): N 108.318 108.318 106.010 2.308 RESID 59 (G): CA 46.136 46.136 45.630 0.506 RESID 59 (G): H 7.905 7.905 8.053 -0.148 RESID 60 (R): N 118.325 118.325 119.305 -0.980 RESID 60 (R): HA 4.526 4.526 4.672 -0.146 RESID 60 (R): CA 55.728 55.728 55.562 0.166 RESID 60 (R): CB 31.690 31.690 31.981 -0.291 RESID 60 (R): H 8.097 8.097 8.099 -0.002 RESID 61 (T): N 116.640 116.640 117.565 -0.925 RESID 61 (T): HA 4.782 4.782 4.599 0.183 RESID 61 (T): CA 63.339 63.339 61.591 1.748 RESID 61 (T): CB 68.819 68.819 69.892 -1.073 RESID 61 (T): H 8.038 8.038 8.285 -0.247 RESID 62 (S): N 119.882 119.882 123.409 -3.527 RESID 62 (S): HA 4.899 4.899 4.563 0.336 RESID 62 (S): CA 56.263 56.263 56.872 -0.609 RESID 62 (S): CB 63.827 63.827 63.367 0.460 RESID 62 (S): H 7.792 7.792 8.652 -0.860 RESID 63 (P): HA 4.299 4.299 4.245 0.054 RESID 63 (P): CA 65.816 65.816 65.478 0.338 RESID 63 (P): CB 32.217 32.217 31.810 0.407 RESID 64 (N): HA 4.547 4.547 4.603 -0.056 RESID 64 (N): CA 56.195 56.195 55.209 0.986 RESID 64 (N): CB 38.070 38.070 37.579 0.491 RESID 65 (K): N 121.063 121.063 120.862 0.201 RESID 65 (K): HA 4.182 4.182 4.133 0.049 RESID 65 (K): CA 58.552 58.552 58.482 0.070 RESID 65 (K): CB 32.707 32.707 32.119 0.588 RESID 65 (K): H 7.762 7.762 7.937 -0.175 RESID 66 (L): N 119.082 119.082 117.632 1.450 RESID 66 (L): HA 4.063 4.063 4.306 -0.243 RESID 66 (L): CA 57.998 57.998 57.236 0.762 RESID 66 (L): CB 41.461 41.461 41.812 -0.352 RESID 66 (L): H 7.934 7.934 7.496 0.438 RESID 67 (Q): N 119.220 119.220 115.851 3.369 RESID 67 (Q): HA 4.207 4.207 4.634 -0.427 RESID 67 (Q): CA 59.087 59.087 56.696 2.391 RESID 67 (Q): CB 28.215 28.215 28.504 -0.289 RESID 67 (Q): H 8.201 8.201 7.826 0.375 RESID 68 (A): N 121.749 121.749 121.721 0.028 RESID 68 (A): HA 4.179 4.179 4.370 -0.191 RESID 68 (A): CA 55.275 55.275 54.098 1.177 RESID 68 (A): CB 18.105 18.105 20.256 -2.151 RESID 68 (A): H 7.739 7.739 7.787 -0.048 RESID 69 (L): N 120.591 120.591 119.036 1.555 RESID 69 (L): HA 3.995 3.995 3.856 0.139 RESID 69 (L): CA 57.974 57.974 57.653 0.321 RESID 69 (L): CB 41.338 41.338 41.291 0.047 RESID 69 (L): H 7.888 7.888 8.651 -0.763 RESID 70 (N): N 119.586 119.586 118.096 1.490 RESID 70 (N): HA 4.531 4.531 5.216 -0.685 RESID 70 (N): CA 57.020 57.020 56.359 0.661 RESID 70 (N): CB 38.848 38.848 38.315 0.533 RESID 70 (N): H 8.356 8.356 8.134 0.222 RESID 71 (M): N 117.354 117.354 115.452 1.902 RESID 71 (M): HA 4.271 4.271 4.801 -0.530 RESID 71 (M): CA 59.088 59.088 57.445 1.643 RESID 71 (M): CB 32.746 32.746 32.528 0.218 RESID 71 (M): H 8.207 8.207 7.436 0.771 RESID 72 (A): N 123.354 123.354 124.858 -1.504 RESID 72 (A): HA 4.074 4.074 3.992 0.082 RESID 72 (A): CA 55.127 55.127 54.965 0.162 RESID 72 (A): CB 18.157 18.157 18.612 -0.455 RESID 72 (A): H 8.075 8.075 7.537 0.538 RESID 73 (F): N 120.968 120.968 117.000 3.968 RESID 73 (F): HA 4.518 4.518 4.290 0.228 RESID 73 (F): CA 59.432 59.432 58.887 0.545 RESID 73 (F): CB 39.597 39.597 38.248 1.349 RESID 73 (F): H 8.546 8.546 7.901 0.645 RESID 74 (A): N 119.865 119.865 121.857 -1.992 RESID 74 (A): HA 3.741 3.741 3.567 0.174 RESID 74 (A): CA 55.394 55.394 54.914 0.480 RESID 74 (A): CB 20.409 20.409 17.749 2.660 RESID 74 (A): H 8.593 8.593 7.301 1.292 RESID 75 (S): N 112.870 112.870 113.150 -0.280 RESID 75 (S): HA 3.581 3.581 4.060 -0.479 RESID 75 (S): CA 61.879 61.879 61.368 0.511 RESID 75 (S): CB 62.010 62.010 62.552 -0.542 RESID 75 (S): H 8.501 8.501 7.515 0.986 RESID 76 (S): N 118.492 118.492 118.002 0.490 RESID 76 (S): HA 4.301 4.301 4.293 0.008 RESID 76 (S): CA 62.748 62.748 61.700 1.048 RESID 76 (S): CB 63.013 63.013 63.144 -0.131 RESID 76 (S): H 8.152 8.152 7.604 0.548 RESID 77 (M): N 120.358 120.358 120.671 -0.313 RESID 77 (M): HA 3.999 3.999 4.275 -0.276 RESID 77 (M): CA 60.024 60.024 59.199 0.825 RESID 77 (M): CB 34.657 34.657 32.442 2.215 RESID 77 (M): H 8.130 8.130 8.465 -0.335 RESID 78 (A): N 121.547 121.547 121.942 -0.395 RESID 78 (A): HA 3.926 3.926 4.061 -0.135 RESID 78 (A): CA 55.596 55.596 55.649 -0.053 RESID 78 (A): CB 20.399 20.399 18.007 2.392 RESID 78 (A): H 8.534 8.534 8.066 0.468 RESID 79 (E): N 116.654 116.654 117.404 -0.750 RESID 79 (E): HA 3.980 3.980 4.111 -0.131 RESID 79 (E): CA 59.402 59.402 58.439 0.963 RESID 79 (E): CB 29.823 29.823 29.630 0.193 RESID 79 (E): H 7.557 7.557 7.686 -0.129 RESID 80 (I): N 118.293 118.293 118.194 0.099 RESID 80 (I): HA 3.958 3.958 4.045 -0.087 RESID 80 (I): CA 63.785 63.785 63.837 -0.052 RESID 80 (I): CB 38.307 38.307 38.458 -0.151 RESID 80 (I): H 7.239 7.239 7.311 -0.072 RESID 81 (A): N 121.511 121.511 123.058 -1.547 RESID 81 (A): HA 3.960 3.960 4.098 -0.138 RESID 81 (A): CA 54.738 54.738 54.500 0.238 RESID 81 (A): CB 17.957 17.957 18.486 -0.529 RESID 81 (A): H 8.595 8.595 8.602 -0.007 RESID 82 (A): N 116.183 116.183 118.069 -1.886 RESID 82 (A): HA 4.288 4.288 4.396 -0.108 RESID 82 (A): CA 52.601 52.601 51.471 1.131 RESID 82 (A): CB 19.394 19.394 18.159 1.235 RESID 82 (A): H 8.001 8.001 7.744 0.257 RESID 83 (S): N 113.212 113.212 114.971 -1.759 RESID 83 (S): HA 4.319 4.319 4.396 -0.077 RESID 83 (S): CA 59.243 59.243 57.456 1.787 RESID 83 (S): CB 63.971 63.971 64.330 -0.359 RESID 83 (S): H 7.391 7.391 7.379 0.012 RESID 84 (E): N 123.385 123.385 126.583 -3.198 RESID 84 (E): HA 4.431 4.431 4.598 -0.167 RESID 84 (E): CA 56.656 56.656 54.892 1.764 RESID 84 (E): CB 30.576 30.576 29.328 1.248 RESID 84 (E): H 8.421 8.421 8.771 -0.350 RESID 85 (E): N 121.674 121.674 120.296 1.378 RESID 85 (E): HA 4.274 4.274 4.360 -0.086 RESID 85 (E): CA 57.127 57.127 55.622 1.505 RESID 85 (E): CB 30.191 30.191 30.613 -0.422 RESID 85 (E): H 8.407 8.407 7.290 1.117 RESID 86 (G): N 110.617 110.617 116.049 -5.432 RESID 86 (G): CA 45.724 45.724 45.825 -0.102 RESID 86 (G): H 8.564 8.564 8.894 -0.330 RESID 87 (G): N 108.562 108.562 113.613 -5.051 RESID 87 (G): CA 45.466 45.466 43.600 1.866 RESID 87 (G): H 8.257 8.257 7.914 0.343 RESID 88 (G): N 107.890 107.890 110.655 -2.765 RESID 88 (G): CA 44.884 44.884 45.442 -0.558 RESID 88 (G): H 8.100 8.100 7.861 0.239 RESID 89 (S): N 115.889 115.889 115.862 0.027 RESID 89 (S): HA 4.594 4.594 4.553 0.041 RESID 89 (S): CA 57.382 57.382 57.011 0.370 RESID 89 (S): CB 65.271 65.271 64.356 0.915 RESID 89 (S): H 8.474 8.474 8.435 0.039 RESID 90 (L): N 124.688 124.688 122.820 1.868 RESID 90 (L): HA 4.124 4.124 4.502 -0.378 RESID 90 (L): CA 58.560 58.560 56.950 1.610 RESID 90 (L): CB 41.418 41.418 42.027 -0.609 RESID 90 (L): H 8.867 8.867 8.726 0.141 RESID 91 (S): N 114.045 114.045 114.450 -0.405 RESID 91 (S): CA 61.331 61.331 61.784 -0.453 RESID 91 (S): CB 62.080 62.080 62.499 -0.419 RESID 91 (S): H 8.501 8.501 8.315 0.186 RESID 92 (T): N 121.036 121.036 116.089 4.947 RESID 92 (T): HA 4.006 4.006 4.109 -0.103 RESID 92 (T): CA 66.537 66.537 65.591 0.946 RESID 92 (T): CB 68.326 68.326 68.613 -0.287 RESID 92 (T): H 7.818 7.818 7.846 -0.028 RESID 93 (K): N 120.426 120.426 122.109 -1.683 RESID 93 (K): HA 3.789 3.789 3.465 0.324 RESID 93 (K): CA 61.114 61.114 59.202 1.912 RESID 93 (K): CB 33.469 33.469 31.794 1.675 RESID 93 (K): H 8.146 8.146 7.271 0.875 RESID 94 (T): N 111.775 111.775 111.561 0.214 RESID 94 (T): HA 3.933 3.933 4.133 -0.200 RESID 94 (T): CA 67.228 67.228 66.110 1.118 RESID 94 (T): CB 68.083 68.083 68.394 -0.311 RESID 94 (T): H 8.881 8.881 7.800 1.081 RESID 95 (S): N 119.066 119.066 117.898 1.168 RESID 95 (S): HA 4.397 4.397 4.192 0.205 RESID 95 (S): CA 62.060 62.060 61.769 0.291 RESID 95 (S): CB 62.693 62.693 62.778 -0.085 RESID 95 (S): H 8.134 8.134 7.707 0.427 RESID 96 (S): N 121.588 121.588 118.408 3.180 RESID 96 (S): HA 4.462 4.462 4.310 0.152 RESID 96 (S): CA 62.623 62.623 61.491 1.132 RESID 96 (S): CB 62.866 62.866 63.370 -0.504 RESID 96 (S): H 8.642 8.642 7.579 1.063 RESID 97 (I): N 122.467 122.467 122.863 -0.396 RESID 97 (I): HA 3.797 3.797 3.796 0.001 RESID 97 (I): CA 66.834 66.834 65.748 1.087 RESID 97 (I): CB 38.715 38.715 37.855 0.860 RESID 97 (I): H 8.482 8.482 7.787 0.695 RESID 98 (A): N 122.100 122.100 121.717 0.383 RESID 98 (A): HA 4.054 4.054 4.011 0.043 RESID 98 (A): CA 56.228 56.228 55.445 0.783 RESID 98 (A): CB 18.417 18.417 18.104 0.313 RESID 98 (A): H 8.437 8.437 8.264 0.173 RESID 99 (S): N 115.737 115.737 114.250 1.487 RESID 99 (S): HA 4.366 4.366 4.340 0.026 RESID 99 (S): CA 62.029 62.029 61.124 0.905 RESID 99 (S): CB 63.230 63.230 63.050 0.180 RESID 99 (S): H 8.658 8.658 7.763 0.895 RESID 100 (A): N 124.292 124.292 125.287 -0.995 RESID 100 (A): HA 4.245 4.245 3.961 0.284 RESID 100 (A): CA 55.391 55.391 55.408 -0.017 RESID 100 (A): CB 18.492 18.492 18.339 0.153 RESID 100 (A): H 8.976 8.976 8.380 0.596 RESID 101 (M): N 119.143 119.143 117.216 1.927 RESID 101 (M): HA 4.054 4.054 4.139 -0.085 RESID 101 (M): CA 61.026 61.026 59.582 1.444 RESID 101 (M): CB 34.483 34.483 32.821 1.662 RESID 101 (M): H 9.063 9.063 8.241 0.822 RESID 102 (S): N 116.778 116.778 116.420 0.358 RESID 102 (S): HA 4.363 4.363 4.182 0.181 RESID 102 (S): CA 63.348 63.348 62.567 0.781 RESID 102 (S): CB 62.593 62.593 62.861 -0.268 RESID 102 (S): H 8.693 8.693 8.035 0.658 RESID 103 (N): N 117.982 117.982 119.745 -1.763 RESID 103 (N): HA 4.464 4.464 4.435 0.029 RESID 103 (N): CA 56.662 56.662 56.015 0.647 RESID 103 (N): CB 38.517 38.517 38.483 0.034 RESID 103 (N): H 8.108 8.108 8.470 -0.362 RESID 104 (A): N 122.272 122.272 122.205 0.067 RESID 104 (A): HA 4.240 4.240 4.102 0.138 RESID 104 (A): CA 54.843 54.843 55.033 -0.190 RESID 104 (A): CB 18.233 18.233 18.423 -0.190 RESID 104 (A): H 7.892 7.892 7.953 -0.061 RESID 105 (F): N 119.096 119.096 119.286 -0.190 RESID 105 (F): HA 4.400 4.400 4.853 -0.453 RESID 105 (F): CA 63.843 63.843 58.647 5.196 RESID 105 (F): CB 39.487 39.487 39.753 -0.266 RESID 105 (F): H 8.580 8.580 8.440 0.140 RESID 106 (L): N 121.540 121.540 120.033 1.507 RESID 106 (L): HA 3.736 3.736 4.016 -0.280 RESID 106 (L): CA 59.156 59.156 58.214 0.942 RESID 106 (L): CB 41.335 41.335 41.755 -0.420 RESID 106 (L): H 8.226 8.226 7.760 0.466 RESID 107 (Q): N 114.603 114.603 117.288 -2.685 RESID 107 (Q): HA 4.190 4.190 4.202 -0.012 RESID 107 (Q): CA 57.418 57.418 58.203 -0.785 RESID 107 (Q): CB 29.491 29.491 28.498 0.993 RESID 107 (Q): H 8.132 8.132 7.928 0.204 RESID 108 (T): N 108.290 108.290 112.132 -3.842 RESID 108 (T): HA 4.518 4.518 4.321 0.197 RESID 108 (T): CA 62.483 62.483 64.564 -2.081 RESID 108 (T): CB 70.390 70.390 68.970 1.420 RESID 108 (T): H 7.726 7.726 7.655 0.071 RESID 109 (T): N 113.407 113.407 113.768 -0.361 RESID 109 (T): HA 4.586 4.586 4.268 0.318 RESID 109 (T): CA 62.325 62.325 62.108 0.217 RESID 109 (T): CB 70.696 70.696 70.708 -0.012 RESID 109 (T): H 8.907 8.907 7.501 1.406 RESID 110 (G): N 109.267 109.267 110.956 -1.689 RESID 110 (G): CA 45.568 45.568 45.086 0.482 RESID 110 (G): H 8.361 8.361 8.335 0.026 RESID 111 (V): N 119.375 119.375 121.273 -1.898 RESID 111 (V): HA 4.255 4.255 4.261 -0.006 RESID 111 (V): CA 60.882 60.882 61.047 -0.165 RESID 111 (V): CB 35.436 35.436 33.859 1.577 RESID 111 (V): H 7.784 7.784 7.056 0.728 RESID 112 (V): N 125.327 125.327 124.849 0.478 RESID 112 (V): HA 3.212 3.212 4.543 -1.331 RESID 112 (V): CA 64.479 64.479 60.778 3.701 RESID 112 (V): CB 32.696 32.696 33.223 -0.527 RESID 112 (V): H 8.747 8.747 8.355 0.392 RESID 113 (N): HA 4.502 4.502 4.751 -0.249 RESID 113 (N): CA 50.193 50.193 52.231 -2.038 RESID 113 (N): CB 37.122 37.122 38.823 -1.701 RESID 114 (Q): N 124.067 124.067 128.278 -4.211 RESID 114 (Q): HA 3.937 3.937 4.306 -0.369 RESID 114 (Q): CA 59.418 59.418 60.533 -1.115 RESID 114 (Q): CB 26.547 26.547 27.193 -0.646 RESID 114 (Q): H 8.394 8.394 8.570 -0.176 RESID 115 (P): HA 4.250 4.250 4.161 0.089 RESID 115 (P): CA 66.672 66.672 66.044 0.628 RESID 115 (P): CB 31.299 31.299 31.173 0.126 RESID 116 (F): N 117.820 117.820 118.532 -0.712 RESID 116 (F): HA 4.202 4.202 4.091 0.111 RESID 116 (F): CA 61.331 61.331 61.639 -0.308 RESID 116 (F): CB 39.519 39.519 38.830 0.689 RESID 116 (F): H 7.268 7.268 8.205 -0.937 RESID 117 (I): N 119.434 119.434 119.726 -0.292 RESID 117 (I): HA 3.534 3.534 3.373 0.161 RESID 117 (I): CA 65.747 65.747 65.008 0.739 RESID 117 (I): CB 38.195 38.195 37.548 0.647 RESID 117 (I): H 7.641 7.641 7.696 -0.055 RESID 118 (N): N 119.834 119.834 118.529 1.305 RESID 118 (N): HA 4.313 4.313 4.477 -0.164 RESID 118 (N): CA 55.701 55.701 55.913 -0.212 RESID 118 (N): CB 37.521 37.521 38.029 -0.508 RESID 118 (N): H 8.985 8.985 8.593 0.392 RESID 119 (E): N 121.164 121.164 121.178 -0.014 RESID 119 (E): HA 4.023 4.023 4.062 -0.039 RESID 119 (E): CA 59.637 59.637 58.981 0.656 RESID 119 (E): CB 29.716 29.716 29.896 -0.180 RESID 119 (E): H 8.090 8.090 7.889 0.201 RESID 120 (I): N 117.906 117.906 119.428 -1.522 RESID 120 (I): HA 3.754 3.754 3.558 0.196 RESID 120 (I): CA 62.968 62.968 64.296 -1.328 RESID 120 (I): CB 35.814 35.814 36.724 -0.910 RESID 120 (I): H 8.025 8.025 8.332 -0.307 RESID 121 (T): N 112.720 112.720 111.758 0.962 RESID 121 (T): HA 3.767 3.767 3.888 -0.121 RESID 121 (T): CA 67.203 67.203 66.112 1.091 RESID 121 (T): CB 68.380 68.380 68.351 0.029 RESID 121 (T): H 8.665 8.665 8.017 0.648 RESID 122 (Q): N 123.165 123.165 120.200 2.965 RESID 122 (Q): HA 4.088 4.088 4.222 -0.134 RESID 122 (Q): CA 59.262 59.262 57.694 1.568 RESID 122 (Q): CB 28.161 28.161 28.741 -0.580 RESID 122 (Q): H 8.128 8.128 7.525 0.603 RESID 123 (L): N 120.702 120.702 122.740 -2.038 RESID 123 (L): HA 3.923 3.923 3.776 0.147 RESID 123 (L): CA 58.118 58.118 57.776 0.342 RESID 123 (L): CB 42.990 42.990 41.601 1.389 RESID 123 (L): H 8.173 8.173 8.177 -0.004 RESID 124 (V): N 118.840 118.840 118.841 -0.001 RESID 124 (V): HA 3.615 3.615 3.870 -0.255 RESID 124 (V): CA 67.324 67.324 66.204 1.120 RESID 124 (V): CB 31.553 31.553 30.583 0.970 RESID 124 (V): H 8.742 8.742 8.570 0.172 RESID 125 (S): N 112.613 112.613 114.727 -2.114 RESID 125 (S): HA 4.050 4.050 4.015 0.035 RESID 125 (S): CA 62.568 62.568 61.492 1.076 RESID 125 (S): CB 62.960 62.960 62.814 0.146 RESID 125 (S): H 7.883 7.883 7.572 0.311 RESID 126 (M): N 120.939 120.939 121.562 -0.623 RESID 126 (M): HA 4.052 4.052 4.070 -0.018 RESID 126 (M): CA 59.009 59.009 58.430 0.579 RESID 126 (M): CB 32.780 32.780 32.303 0.477 RESID 126 (M): H 8.091 8.091 7.741 0.350 RESID 127 (F): N 118.732 118.732 117.454 1.278 RESID 127 (F): HA 4.465 4.465 4.472 -0.007 RESID 127 (F): CA 60.596 60.596 59.201 1.395 RESID 127 (F): CB 38.911 38.911 37.652 1.259 RESID 127 (F): H 8.755 8.755 7.774 0.981 RESID 128 (A): N 121.647 121.647 121.396 0.251 RESID 128 (A): HA 4.217 4.217 4.086 0.131 RESID 128 (A): CA 54.504 54.504 54.373 0.131 RESID 128 (A): CB 19.557 19.557 18.729 0.828 RESID 128 (A): H 8.638 8.638 7.606 1.032 RESID 129 (Q): N 115.892 115.892 116.949 -1.057 RESID 129 (Q): HA 4.223 4.223 4.211 0.012 RESID 129 (Q): CA 57.240 57.240 57.285 -0.044 RESID 129 (Q): CB 29.377 29.377 29.789 -0.412 RESID 129 (Q): H 7.789 7.789 7.829 -0.040 RESID 130 (A): N 122.349 122.349 123.082 -0.733 RESID 130 (A): HA 4.271 4.271 4.713 -0.442 RESID 130 (A): CA 53.907 53.907 50.590 3.317 RESID 130 (A): CB 18.985 18.985 18.595 0.390 RESID 130 (A): H 7.791 7.791 8.030 -0.239 RESID 131 (G): N 106.497 106.497 110.272 -3.775 RESID 131 (G): CA 45.772 45.772 45.774 -0.002 RESID 131 (G): H 8.157 8.157 8.536 -0.379 RESID 132 (M): N 119.229 119.229 116.836 2.393 RESID 132 (M): HA 4.473 4.473 4.654 -0.181 RESID 132 (M): CA 55.973 55.973 53.687 2.286 RESID 132 (M): CB 33.129 33.129 30.691 2.438 RESID 132 (M): H 7.929 7.929 7.486 0.443 RESID 133 (N): N 118.982 118.982 123.375 -4.393 RESID 133 (N): HA 4.741 4.741 4.812 -0.071 RESID 133 (N): CA 53.368 53.368 53.109 0.259 RESID 133 (N): CB 39.349 39.349 37.833 1.516 RESID 133 (N): H 8.334 8.334 8.635 -0.301 RESID 134 (D): N 120.983 120.983 123.334 -2.351 RESID 134 (D): HA 4.643 4.643 4.755 -0.112 RESID 134 (D): CA 54.507 54.507 53.548 0.959 RESID 134 (D): CB 41.283 41.283 41.502 -0.219 RESID 134 (D): H 8.282 8.282 8.010 0.272 RESID 135 (V): N 119.922 119.922 121.868 -1.946 RESID 135 (V): HA 4.197 4.197 3.878 0.319 RESID 135 (V): CA 62.327 62.327 63.539 -1.212 RESID 135 (V): CB 32.714 32.714 31.267 1.447 RESID 135 (V): H 8.080 8.080 7.740 0.340 RESID 136 (S): N 119.994 119.994 118.884 1.110 RESID 136 (S): HA 4.459 4.459 4.180 0.279 RESID 136 (S): CA 58.412 58.412 59.250 -0.838 RESID 136 (S): CB 64.068 64.068 61.184 2.884 RESID 136 (S): H 8.397 8.397 8.598 -0.201 N HA C CA CB H RESID 4 (N): 4.847 ----- ----- 0.015 ----- -0.629 RESID 6 (H): ----- -0.091 ----- 0.916 1.012 ----- RESID 7 (T): -1.915 0.163 ----- -1.331 1.127 0.371 RESID 8 (T): -2.730 0.148 ----- 0.612 0.083 0.187 RESID 9 (P): ----- -0.202 ----- 0.051 0.479 ----- RESID 10 (W): -4.658 0.152 ----- -1.288 1.735 -0.496 RESID 11 (T): -6.211 -0.267 ----- 0.023 0.321 -0.378 RESID 12 (N): -2.497 -0.062 ----- 0.447 0.074 -0.215 RESID 13 (P): ----- -0.085 ----- -0.517 0.465 ----- RESID 14 (G): 2.554 ----- ----- 0.330 ----- -0.266 RESID 15 (L): 1.334 0.109 ----- 0.669 0.062 0.152 RESID 16 (A): -1.299 -0.198 ----- 1.164 1.067 -0.240 RESID 17 (E): -2.602 0.020 ----- -0.402 0.299 -0.623 RESID 18 (N): 0.331 0.012 ----- -0.597 -0.414 -0.151 RESID 19 (F): -1.343 -0.427 ----- 0.522 0.307 0.661 RESID 20 (M): 0.445 0.466 ----- 0.338 0.806 0.151 RESID 21 (N): -1.203 0.164 ----- -0.216 -0.534 -0.297 RESID 22 (S): 0.195 -0.029 ----- 0.331 -0.196 -0.091 RESID 23 (F): 0.786 -0.119 ----- -0.540 0.094 0.963 RESID 24 (M): -0.191 0.431 ----- -3.355 -1.436 -0.288 RESID 25 (Q): 1.744 -0.026 ----- 1.139 -0.129 0.260 RESID 26 (G): 1.073 ----- ----- 0.824 ----- 0.275 RESID 27 (L): 0.428 -0.273 ----- 0.907 0.694 0.192 RESID 28 (S): -4.883 -0.124 ----- 1.024 0.983 -0.588 RESID 29 (S): -0.029 0.199 ----- -0.272 0.611 0.020 RESID 30 (M): -0.411 0.142 ----- 0.361 -0.156 0.185 RESID 31 (P): ----- 0.230 ----- -0.295 0.245 ----- RESID 32 (G): 0.644 ----- ----- 0.541 ----- -0.225 RESID 33 (F): -3.004 0.324 ----- -0.465 0.808 0.384 RESID 34 (T): -0.256 -0.024 ----- -0.584 -1.056 1.085 RESID 35 (A): -1.074 0.054 ----- 0.437 -0.548 0.207 RESID 36 (S): -2.320 0.264 ----- -0.496 -0.440 0.105 RESID 37 (Q): 0.698 0.106 ----- -0.269 0.646 -0.678 RESID 38 (L): -0.440 -0.031 ----- 0.645 -0.335 -0.118 RESID 39 (D): 2.151 0.109 ----- -0.204 -0.564 -0.016 RESID 40 (D): 1.786 0.067 ----- 0.725 -0.809 0.383 RESID 41 (M): 2.279 0.117 ----- 0.007 0.379 0.319 RESID 42 (S): 2.208 0.174 ----- -0.014 -0.025 0.226 RESID 43 (T): -0.075 -0.090 ----- -0.358 -0.126 0.544 RESID 44 (I): 0.900 0.338 ----- -1.030 0.634 -0.141 RESID 45 (A): 2.723 0.121 ----- 0.986 0.825 0.350 RESID 46 (Q): -1.986 0.026 ----- 0.050 -0.454 0.441 RESID 47 (S): -0.098 -0.189 ----- 0.838 0.018 -0.249 RESID 48 (M): 1.767 0.042 ----- -0.133 -0.377 -0.048 RESID 49 (V): -1.103 -0.239 ----- 1.093 0.249 0.158 RESID 50 (Q): -0.174 0.196 ----- -0.203 -0.070 -0.255 RESID 51 (S): 1.694 0.083 ----- 1.035 0.066 0.227 RESID 52 (I): 1.434 -0.203 ----- -0.016 0.179 0.375 RESID 53 (Q): 0.089 -0.062 ----- 0.556 -0.291 0.069 RESID 54 (S): -0.243 0.104 ----- -0.143 -0.032 -0.036 RESID 55 (L): -0.386 0.071 ----- -0.347 0.460 -0.415 RESID 56 (A): 1.799 0.065 ----- 0.477 -0.499 -0.012 RESID 57 (A): 1.274 0.077 ----- 0.891 -0.748 0.888 RESID 58 (Q): -3.326 0.241 ----- -1.920 0.080 -0.504 RESID 59 (G): 2.308 ----- ----- 0.506 ----- -0.148 RESID 60 (R): -0.980 -0.146 ----- 0.166 -0.291 -0.002 RESID 61 (T): -0.925 0.183 ----- 1.748 -1.073 -0.247 RESID 62 (S): -3.527 0.336 ----- -0.609 0.460 -0.860 RESID 63 (P): ----- 0.054 ----- 0.338 0.407 ----- RESID 64 (N): ----- -0.056 ----- 0.986 0.491 ----- RESID 65 (K): 0.201 0.049 ----- 0.070 0.588 -0.175 RESID 66 (L): 1.450 -0.243 ----- 0.762 -0.352 0.438 RESID 67 (Q): 3.369 -0.427 ----- 2.391 -0.289 0.375 RESID 68 (A): 0.028 -0.191 ----- 1.177 -2.151 -0.048 RESID 69 (L): 1.555 0.139 ----- 0.321 0.047 -0.763 RESID 70 (N): 1.490 -0.685 ----- 0.661 0.533 0.222 RESID 71 (M): 1.902 -0.530 ----- 1.643 0.218 0.771 RESID 72 (A): -1.504 0.082 ----- 0.162 -0.455 0.538 RESID 73 (F): 3.968 0.228 ----- 0.545 1.349 0.645 RESID 74 (A): -1.992 0.174 ----- 0.480 2.660 1.292 RESID 75 (S): -0.280 -0.479 ----- 0.511 -0.542 0.986 RESID 76 (S): 0.490 0.008 ----- 1.048 -0.131 0.548 RESID 77 (M): -0.313 -0.276 ----- 0.825 2.215 -0.335 RESID 78 (A): -0.395 -0.135 ----- -0.053 2.392 0.468 RESID 79 (E): -0.750 -0.131 ----- 0.963 0.193 -0.129 RESID 80 (I): 0.099 -0.087 ----- -0.052 -0.151 -0.072 RESID 81 (A): -1.547 -0.138 ----- 0.238 -0.529 -0.007 RESID 82 (A): -1.886 -0.108 ----- 1.131 1.235 0.257 RESID 83 (S): -1.759 -0.077 ----- 1.787 -0.359 0.012 RESID 84 (E): -3.198 -0.167 ----- 1.764 1.248 -0.350 RESID 85 (E): 1.378 -0.086 ----- 1.505 -0.422 1.117 RESID 86 (G): -5.432 ----- ----- -0.102 ----- -0.330 RESID 87 (G): -5.051 ----- ----- 1.866 ----- 0.343 RESID 88 (G): -2.765 ----- ----- -0.558 ----- 0.239 RESID 89 (S): 0.027 0.041 ----- 0.370 0.915 0.039 RESID 90 (L): 1.868 -0.378 ----- 1.610 -0.609 0.141 RESID 91 (S): -0.405 ----- ----- -0.453 -0.419 0.186 RESID 92 (T): 4.947 -0.103 ----- 0.946 -0.287 -0.028 RESID 93 (K): -1.683 0.324 ----- 1.912 1.675 0.875 RESID 94 (T): 0.214 -0.200 ----- 1.118 -0.311 1.081 RESID 95 (S): 1.168 0.205 ----- 0.291 -0.085 0.427 RESID 96 (S): 3.180 0.152 ----- 1.132 -0.504 1.063 RESID 97 (I): -0.396 0.001 ----- 1.087 0.860 0.695 RESID 98 (A): 0.383 0.043 ----- 0.783 0.313 0.173 RESID 99 (S): 1.487 0.026 ----- 0.905 0.180 0.895 RESID 100 (A): -0.995 0.284 ----- -0.017 0.153 0.596 RESID 101 (M): 1.927 -0.085 ----- 1.444 1.662 0.822 RESID 102 (S): 0.358 0.181 ----- 0.781 -0.268 0.658 RESID 103 (N): -1.763 0.029 ----- 0.647 0.034 -0.362 RESID 104 (A): 0.067 0.138 ----- -0.190 -0.190 -0.061 RESID 105 (F): -0.190 -0.453 ----- 5.196 -0.266 0.140 RESID 106 (L): 1.507 -0.280 ----- 0.942 -0.420 0.466 RESID 107 (Q): -2.685 -0.012 ----- -0.785 0.993 0.204 RESID 108 (T): -3.842 0.197 ----- -2.081 1.420 0.071 RESID 109 (T): -0.361 0.318 ----- 0.217 -0.012 1.406 RESID 110 (G): -1.689 ----- ----- 0.482 ----- 0.026 RESID 111 (V): -1.898 -0.006 ----- -0.165 1.577 0.728 RESID 112 (V): 0.478 -1.331 ----- 3.701 -0.527 0.392 RESID 113 (N): ----- -0.249 ----- -2.038 -1.701 ----- RESID 114 (Q): -4.211 -0.369 ----- -1.115 -0.646 -0.176 RESID 115 (P): ----- 0.089 ----- 0.628 0.126 ----- RESID 116 (F): -0.712 0.111 ----- -0.308 0.689 -0.937 RESID 117 (I): -0.292 0.161 ----- 0.739 0.647 -0.055 RESID 118 (N): 1.305 -0.164 ----- -0.212 -0.508 0.392 RESID 119 (E): -0.014 -0.039 ----- 0.656 -0.180 0.201 RESID 120 (I): -1.522 0.196 ----- -1.328 -0.910 -0.307 RESID 121 (T): 0.962 -0.121 ----- 1.091 0.029 0.648 RESID 122 (Q): 2.965 -0.134 ----- 1.568 -0.580 0.603 RESID 123 (L): -2.038 0.147 ----- 0.342 1.389 -0.004 RESID 124 (V): -0.001 -0.255 ----- 1.120 0.970 0.172 RESID 125 (S): -2.114 0.035 ----- 1.076 0.146 0.311 RESID 126 (M): -0.623 -0.018 ----- 0.579 0.477 0.350 RESID 127 (F): 1.278 -0.007 ----- 1.395 1.259 0.981 RESID 128 (A): 0.251 0.131 ----- 0.131 0.828 1.032 RESID 129 (Q): -1.057 0.012 ----- -0.044 -0.412 -0.040 RESID 130 (A): -0.733 -0.442 ----- 3.317 0.390 -0.239 RESID 131 (G): -3.775 ----- ----- -0.002 ----- -0.379 RESID 132 (M): 2.393 -0.181 ----- 2.286 2.438 0.443 RESID 133 (N): -4.393 -0.071 ----- 0.259 1.516 -0.301 RESID 134 (D): -2.351 -0.112 ----- 0.959 -0.219 0.272 RESID 135 (V): -1.946 0.319 ----- -1.212 1.447 0.340 RESID 136 (S): 1.110 0.279 ----- -0.838 2.884 -0.201 DATA CS_STAT_INFO N RMS: 2.105 ppm Count: 124 Average Difference: 0.300 +/- 2.092 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 139 Average Difference: -0.009 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 133 Average Difference: -0.411 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 122 Average Difference: -0.236 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 124 Average Difference: -0.167 +/- 0.468 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.956 0.314 RESID 4 (N): N 124.122 124.122 118.622 5.500 RESID 4 (N): CA 54.827 54.827 53.615 1.212 RESID 4 (N): H 7.979 7.979 8.654 -0.675 RESID 6 (H): HA 4.692 4.692 4.769 -0.077 RESID 6 (H): CA 56.068 56.068 55.774 0.294 RESID 6 (H): CB 31.102 31.102 31.036 0.066 RESID 7 (T): N 115.462 115.462 115.818 -0.356 RESID 7 (T): HA 4.312 4.312 4.025 0.287 RESID 7 (T): CA 62.316 62.316 63.773 -1.457 RESID 7 (T): CB 69.849 69.849 69.181 0.668 RESID 7 (T): H 8.132 8.132 7.979 0.152 RESID 8 (T): N 115.752 115.752 111.621 4.131 RESID 8 (T): HA 4.164 4.164 4.445 -0.281 RESID 8 (T): CA 58.419 58.419 57.906 0.513 RESID 8 (T): CB 69.385 69.385 70.898 -1.513 RESID 8 (T): H 7.981 7.981 7.163 0.818 RESID 9 (P): HA 3.952 3.952 3.931 0.021 RESID 9 (P): CA 63.035 63.035 63.824 -0.789 RESID 9 (P): CB 30.659 30.659 30.307 0.352 RESID 10 (W): N 111.703 111.703 113.316 -1.613 RESID 10 (W): HA 4.896 4.896 4.598 0.298 RESID 10 (W): CA 54.469 54.469 56.048 -1.579 RESID 10 (W): CB 31.246 31.246 29.049 2.197 RESID 10 (W): H 6.710 6.710 6.916 -0.206 RESID 11 (T): N 106.459 106.459 108.384 -1.925 RESID 11 (T): HA 3.893 3.893 4.146 -0.253 RESID 11 (T): CA 64.050 64.050 63.512 0.538 RESID 11 (T): CB 69.312 69.312 68.956 0.356 RESID 11 (T): H 7.197 7.197 7.579 -0.382 RESID 12 (N): N 116.465 116.465 118.974 -2.509 RESID 12 (N): HA 5.108 5.108 5.028 0.080 RESID 12 (N): CA 51.325 51.325 50.788 0.537 RESID 12 (N): CB 40.629 40.629 40.135 0.494 RESID 12 (N): H 7.285 7.285 7.359 -0.074 RESID 13 (P): HA 4.199 4.199 4.308 -0.109 RESID 13 (P): CA 65.511 65.511 65.716 -0.205 RESID 13 (P): CB 32.552 32.552 32.157 0.395 RESID 14 (G): N 109.155 109.155 105.640 3.515 RESID 14 (G): CA 47.154 47.154 47.070 0.084 RESID 14 (G): H 8.364 8.364 8.993 -0.629 RESID 15 (L): N 124.654 124.654 123.512 1.142 RESID 15 (L): HA 4.337 4.337 4.077 0.260 RESID 15 (L): CA 57.547 57.547 57.294 0.253 RESID 15 (L): CB 41.670 41.670 41.730 -0.060 RESID 15 (L): H 7.910 7.910 7.434 0.476 RESID 16 (A): N 121.271 121.271 121.953 -0.682 RESID 16 (A): HA 4.004 4.004 3.944 0.060 RESID 16 (A): CA 56.430 56.430 55.482 0.948 RESID 16 (A): CB 19.453 19.453 18.112 1.341 RESID 16 (A): H 8.440 8.440 8.687 -0.247 RESID 17 (E): N 117.125 117.125 119.587 -2.462 RESID 17 (E): HA 3.961 3.961 3.903 0.058 RESID 17 (E): CA 59.613 59.613 59.917 -0.304 RESID 17 (E): CB 30.002 30.002 29.682 0.320 RESID 17 (E): H 7.971 7.971 8.313 -0.342 RESID 18 (N): N 118.526 118.526 118.156 0.370 RESID 18 (N): HA 4.543 4.543 4.498 0.045 RESID 18 (N): CA 56.296 56.296 56.865 -0.570 RESID 18 (N): CB 38.322 38.322 38.719 -0.397 RESID 18 (N): H 8.071 8.071 8.262 -0.191 RESID 19 (F): N 122.197 122.197 123.415 -1.218 RESID 19 (F): HA 3.875 3.875 4.062 -0.187 RESID 19 (F): CA 62.300 62.300 61.975 0.325 RESID 19 (F): CB 39.499 39.499 38.968 0.531 RESID 19 (F): H 9.658 9.658 9.062 0.596 RESID 20 (M): N 118.488 118.488 117.709 0.779 RESID 20 (M): HA 4.432 4.432 4.096 0.337 RESID 20 (M): CA 57.732 57.732 57.730 0.001 RESID 20 (M): CB 31.999 31.999 31.295 0.704 RESID 20 (M): H 8.874 8.874 8.590 0.284 RESID 21 (N): N 118.434 118.434 119.132 -0.698 RESID 21 (N): HA 4.539 4.539 4.402 0.137 RESID 21 (N): CA 56.268 56.268 56.519 -0.251 RESID 21 (N): CB 37.986 37.986 38.567 -0.581 RESID 21 (N): H 8.468 8.468 8.514 -0.046 RESID 22 (S): N 116.181 116.181 116.520 -0.339 RESID 22 (S): HA 4.193 4.193 4.151 0.042 RESID 22 (S): CA 62.195 62.195 61.965 0.230 RESID 22 (S): CB 62.997 62.997 63.047 -0.050 RESID 22 (S): H 7.936 7.936 8.144 -0.208 RESID 23 (F): N 125.045 125.045 124.368 0.677 RESID 23 (F): HA 4.014 4.014 4.043 -0.029 RESID 23 (F): CA 60.463 60.463 60.765 -0.302 RESID 23 (F): CB 38.969 38.969 38.942 0.027 RESID 23 (F): H 9.054 9.054 8.467 0.587 RESID 24 (M): N 117.336 117.336 119.103 -1.767 RESID 24 (M): HA 4.029 4.029 3.547 0.482 RESID 24 (M): CA 56.117 56.117 59.365 -3.248 RESID 24 (M): CB 30.378 30.378 32.569 -2.191 RESID 24 (M): H 8.314 8.314 8.536 -0.222 RESID 25 (Q): N 120.286 120.286 117.117 3.169 RESID 25 (Q): HA 3.982 3.982 4.001 -0.019 RESID 25 (Q): CA 59.206 59.206 58.608 0.598 RESID 25 (Q): CB 28.304 28.304 28.266 0.038 RESID 25 (Q): H 8.044 8.044 7.897 0.147 RESID 26 (G): N 107.817 107.817 107.109 0.708 RESID 26 (G): CA 47.018 47.018 46.404 0.614 RESID 26 (G): H 8.101 8.101 7.904 0.197 RESID 27 (L): N 122.926 122.926 121.976 0.950 RESID 27 (L): HA 3.786 3.786 4.098 -0.312 RESID 27 (L): CA 57.394 57.394 56.450 0.944 RESID 27 (L): CB 42.108 42.108 41.468 0.640 RESID 27 (L): H 8.391 8.391 7.875 0.516 RESID 28 (S): N 109.497 109.497 114.456 -4.959 RESID 28 (S): HA 4.150 4.150 4.199 -0.049 RESID 28 (S): CA 61.223 61.223 60.474 0.749 RESID 28 (S): CB 63.390 63.390 62.717 0.673 RESID 28 (S): H 7.519 7.519 7.940 -0.421 RESID 29 (S): N 114.590 114.590 114.969 -0.379 RESID 29 (S): HA 4.739 4.739 4.550 0.189 RESID 29 (S): CA 58.035 58.035 58.582 -0.547 RESID 29 (S): CB 64.626 64.626 63.671 0.955 RESID 29 (S): H 7.451 7.451 7.362 0.089 RESID 30 (M): N 122.408 122.408 122.387 0.021 RESID 30 (M): HA 4.946 4.946 4.832 0.114 RESID 30 (M): CA 53.633 53.633 53.321 0.312 RESID 30 (M): CB 32.300 32.300 32.739 -0.439 RESID 30 (M): H 7.659 7.659 7.766 -0.107 RESID 31 (P): HA 4.668 4.668 4.362 0.306 RESID 31 (P): CA 62.950 62.950 63.679 -0.729 RESID 31 (P): CB 32.812 32.812 32.347 0.465 RESID 32 (G): N 106.245 106.245 109.722 -3.477 RESID 32 (G): CA 45.791 45.791 44.880 0.911 RESID 32 (G): H 8.407 8.407 8.502 -0.095 RESID 33 (F): N 116.330 116.330 123.402 -7.072 RESID 33 (F): HA 5.157 5.157 4.753 0.404 RESID 33 (F): CA 56.933 56.933 57.703 -0.770 RESID 33 (F): CB 42.112 42.112 40.296 1.816 RESID 33 (F): H 7.865 7.865 7.453 0.412 RESID 34 (T): N 113.680 113.680 117.448 -3.768 RESID 34 (T): HA 4.544 4.544 4.613 -0.069 RESID 34 (T): CA 60.409 60.409 59.993 0.416 RESID 34 (T): CB 70.714 70.714 70.006 0.708 RESID 34 (T): H 8.895 8.895 8.285 0.610 RESID 35 (A): N 123.074 123.074 125.958 -2.884 RESID 35 (A): HA 4.085 4.085 4.026 0.059 RESID 35 (A): CA 55.897 55.897 55.238 0.659 RESID 35 (A): CB 18.168 18.168 18.515 -0.347 RESID 35 (A): H 8.880 8.880 8.592 0.288 RESID 36 (S): N 112.915 112.915 114.439 -1.524 RESID 36 (S): HA 4.273 4.273 4.030 0.243 RESID 36 (S): CA 61.473 61.473 61.494 -0.021 RESID 36 (S): CB 62.441 62.441 62.870 -0.429 RESID 36 (S): H 8.413 8.413 8.448 -0.035 RESID 37 (Q): N 121.627 121.627 120.604 1.023 RESID 37 (Q): HA 4.276 4.276 4.275 0.001 RESID 37 (Q): CA 58.708 58.708 58.407 0.301 RESID 37 (Q): CB 29.193 29.193 28.652 0.541 RESID 37 (Q): H 7.639 7.639 7.988 -0.349 RESID 38 (L): N 119.757 119.757 120.342 -0.585 RESID 38 (L): HA 3.827 3.827 4.007 -0.180 RESID 38 (L): CA 57.999 57.999 56.636 1.363 RESID 38 (L): CB 41.026 41.026 40.520 0.506 RESID 38 (L): H 8.351 8.351 7.741 0.610 RESID 39 (D): N 122.097 122.097 119.728 2.369 RESID 39 (D): HA 4.436 4.436 4.269 0.167 RESID 39 (D): CA 57.780 57.780 58.076 -0.296 RESID 39 (D): CB 40.372 40.372 41.068 -0.696 RESID 39 (D): H 7.962 7.962 8.249 -0.287 RESID 40 (D): N 122.033 122.033 118.511 3.522 RESID 40 (D): HA 4.490 4.490 4.485 0.005 RESID 40 (D): CA 57.890 57.890 56.524 1.366 RESID 40 (D): CB 40.260 40.260 41.242 -0.982 RESID 40 (D): H 8.052 8.052 7.549 0.503 RESID 41 (M): N 121.130 121.130 119.128 2.002 RESID 41 (M): HA 4.191 4.191 4.025 0.166 RESID 41 (M): CA 57.798 57.798 59.743 -1.945 RESID 41 (M): CB 31.529 31.529 32.385 -0.856 RESID 41 (M): H 8.708 8.708 8.200 0.508 RESID 42 (S): N 116.303 116.303 114.486 1.817 RESID 42 (S): HA 4.301 4.301 4.212 0.089 RESID 42 (S): CA 62.145 62.145 61.760 0.385 RESID 42 (S): CB 62.835 62.835 62.864 -0.029 RESID 42 (S): H 8.364 8.364 8.142 0.222 RESID 43 (T): N 119.136 119.136 119.314 -0.178 RESID 43 (T): HA 4.051 4.051 4.039 0.012 RESID 43 (T): CA 66.673 66.673 67.004 -0.331 RESID 43 (T): CB 68.635 68.635 68.792 -0.157 RESID 43 (T): H 7.944 7.944 7.579 0.365 RESID 44 (I): N 122.789 122.789 122.212 0.577 RESID 44 (I): HA 3.948 3.948 3.618 0.330 RESID 44 (I): CA 64.647 64.647 65.539 -0.892 RESID 44 (I): CB 38.047 38.047 37.431 0.617 RESID 44 (I): H 7.856 7.856 7.692 0.164 RESID 45 (A): N 124.903 124.903 121.897 3.006 RESID 45 (A): HA 4.134 4.134 4.008 0.126 RESID 45 (A): CA 56.079 56.079 55.142 0.937 RESID 45 (A): CB 18.978 18.978 18.102 0.876 RESID 45 (A): H 8.868 8.868 8.429 0.439 RESID 46 (Q): N 116.435 116.435 118.068 -1.633 RESID 46 (Q): HA 4.064 4.064 4.048 0.016 RESID 46 (Q): CA 58.973 58.973 58.766 0.207 RESID 46 (Q): CB 28.320 28.320 28.814 -0.494 RESID 46 (Q): H 8.253 8.253 7.727 0.526 RESID 47 (S): N 116.211 116.211 116.154 0.057 RESID 47 (S): HA 4.249 4.249 4.160 0.089 RESID 47 (S): CA 61.766 61.766 61.713 0.053 RESID 47 (S): CB 62.874 62.874 62.943 -0.069 RESID 47 (S): H 8.242 8.242 8.476 -0.234 RESID 48 (M): N 122.179 122.179 120.475 1.704 RESID 48 (M): HA 4.109 4.109 4.071 0.038 RESID 48 (M): CA 57.695 57.695 57.515 0.180 RESID 48 (M): CB 31.370 31.370 31.553 -0.183 RESID 48 (M): H 8.198 8.198 8.326 -0.128 RESID 49 (V): N 118.918 118.918 119.235 -0.317 RESID 49 (V): HA 3.279 3.279 3.589 -0.310 RESID 49 (V): CA 67.937 67.937 66.650 1.287 RESID 49 (V): CB 31.553 31.553 30.757 0.796 RESID 49 (V): H 7.791 7.791 7.614 0.177 RESID 50 (Q): N 118.407 118.407 119.548 -1.141 RESID 50 (Q): HA 4.092 4.092 3.927 0.165 RESID 50 (Q): CA 59.126 59.126 59.403 -0.277 RESID 50 (Q): CB 28.203 28.203 27.878 0.325 RESID 50 (Q): H 8.206 8.206 8.681 -0.475 RESID 51 (S): N 117.680 117.680 117.545 0.135 RESID 51 (S): HA 4.209 4.209 4.164 0.045 RESID 51 (S): CA 62.766 62.766 62.284 0.482 RESID 51 (S): CB 63.014 63.014 62.829 0.185 RESID 51 (S): H 8.394 8.394 7.744 0.650 RESID 52 (I): N 123.233 123.233 122.070 1.163 RESID 52 (I): HA 3.563 3.563 3.635 -0.072 RESID 52 (I): CA 64.881 64.881 65.036 -0.155 RESID 52 (I): CB 37.871 37.871 37.308 0.563 RESID 52 (I): H 8.135 8.135 7.536 0.599 RESID 53 (Q): N 119.911 119.911 120.664 -0.753 RESID 53 (Q): HA 3.925 3.925 4.009 -0.084 RESID 53 (Q): CA 59.571 59.571 58.946 0.625 RESID 53 (Q): CB 27.933 27.933 28.040 -0.107 RESID 53 (Q): H 8.600 8.600 8.467 0.133 RESID 54 (S): N 115.414 115.414 115.065 0.349 RESID 54 (S): HA 4.308 4.308 4.203 0.105 RESID 54 (S): CA 61.468 61.468 61.159 0.309 RESID 54 (S): CB 62.950 62.950 62.703 0.247 RESID 54 (S): H 8.304 8.304 8.318 -0.014 RESID 55 (L): N 121.576 121.576 121.021 0.555 RESID 55 (L): HA 4.065 4.065 4.168 -0.103 RESID 55 (L): CA 57.713 57.713 57.503 0.210 RESID 55 (L): CB 42.353 42.353 42.128 0.225 RESID 55 (L): H 7.881 7.881 7.600 0.281 RESID 56 (A): N 121.244 121.244 120.959 0.285 RESID 56 (A): HA 4.232 4.232 4.201 0.031 RESID 56 (A): CA 54.401 54.401 54.268 0.133 RESID 56 (A): CB 18.262 18.262 18.505 -0.243 RESID 56 (A): H 8.007 8.007 8.386 -0.379 RESID 57 (A): N 121.370 121.370 121.354 0.016 RESID 57 (A): HA 4.213 4.213 4.145 0.068 RESID 57 (A): CA 54.516 54.516 54.213 0.303 RESID 57 (A): CB 18.540 18.540 18.611 -0.071 RESID 57 (A): H 8.026 8.026 8.012 0.014 RESID 58 (Q): N 114.464 114.464 116.401 -1.937 RESID 58 (Q): HA 4.344 4.344 4.438 -0.094 RESID 58 (Q): CA 56.027 56.027 55.252 0.775 RESID 58 (Q): CB 29.687 29.687 29.225 0.462 RESID 58 (Q): H 7.759 7.759 7.687 0.072 RESID 59 (G): N 108.318 108.318 109.648 -1.330 RESID 59 (G): CA 46.136 46.136 45.516 0.620 RESID 59 (G): H 7.905 7.905 8.058 -0.153 RESID 60 (R): N 118.325 118.325 126.445 -8.120 RESID 60 (R): HA 4.526 4.526 4.303 0.223 RESID 60 (R): CA 55.728 55.728 56.153 -0.425 RESID 60 (R): CB 31.690 31.690 29.498 2.192 RESID 60 (R): H 8.097 8.097 7.921 0.176 RESID 61 (T): N 116.640 116.640 121.818 -5.178 RESID 61 (T): HA 4.782 4.782 4.464 0.318 RESID 61 (T): CA 63.339 63.339 61.733 1.606 RESID 61 (T): CB 68.819 68.819 70.721 -1.902 RESID 61 (T): H 8.038 8.038 7.987 0.051 RESID 62 (S): N 119.882 119.882 121.434 -1.552 RESID 62 (S): HA 4.899 4.899 4.667 0.232 RESID 62 (S): CA 56.263 56.263 57.055 -0.792 RESID 62 (S): CB 63.827 63.827 63.228 0.599 RESID 62 (S): H 7.792 7.792 8.164 -0.372 RESID 63 (P): HA 4.299 4.299 4.245 0.054 RESID 63 (P): CA 65.816 65.816 65.583 0.233 RESID 63 (P): CB 32.217 32.217 31.917 0.300 RESID 64 (N): HA 4.547 4.547 4.485 0.062 RESID 64 (N): CA 56.195 56.195 56.069 0.126 RESID 64 (N): CB 38.070 38.070 37.561 0.509 RESID 65 (K): N 121.063 121.063 119.682 1.381 RESID 65 (K): HA 4.182 4.182 4.111 0.071 RESID 65 (K): CA 58.552 58.552 58.766 -0.214 RESID 65 (K): CB 32.707 32.707 32.030 0.677 RESID 65 (K): H 7.762 7.762 8.107 -0.345 RESID 66 (L): N 119.082 119.082 118.883 0.199 RESID 66 (L): HA 4.063 4.063 4.376 -0.313 RESID 66 (L): CA 57.998 57.998 56.978 1.020 RESID 66 (L): CB 41.461 41.461 40.630 0.831 RESID 66 (L): H 7.934 7.934 7.418 0.516 RESID 67 (Q): N 119.220 119.220 117.775 1.445 RESID 67 (Q): HA 4.207 4.207 4.324 -0.117 RESID 67 (Q): CA 59.087 59.087 57.850 1.237 RESID 67 (Q): CB 28.215 28.215 28.242 -0.027 RESID 67 (Q): H 8.201 8.201 7.819 0.382 RESID 68 (A): N 121.749 121.749 122.189 -0.440 RESID 68 (A): HA 4.179 4.179 4.270 -0.091 RESID 68 (A): CA 55.275 55.275 54.589 0.686 RESID 68 (A): CB 18.105 18.105 18.613 -0.508 RESID 68 (A): H 7.739 7.739 7.623 0.116 RESID 69 (L): N 120.591 120.591 117.678 2.913 RESID 69 (L): HA 3.995 3.995 3.961 0.034 RESID 69 (L): CA 57.974 57.974 56.852 1.122 RESID 69 (L): CB 41.338 41.338 41.197 0.141 RESID 69 (L): H 7.888 7.888 7.876 0.012 RESID 70 (N): N 119.586 119.586 118.128 1.458 RESID 70 (N): HA 4.531 4.531 5.368 -0.837 RESID 70 (N): CA 57.020 57.020 56.077 0.943 RESID 70 (N): CB 38.848 38.848 38.271 0.577 RESID 70 (N): H 8.356 8.356 8.185 0.171 RESID 71 (M): N 117.354 117.354 118.479 -1.125 RESID 71 (M): HA 4.271 4.271 4.565 -0.294 RESID 71 (M): CA 59.088 59.088 57.956 1.132 RESID 71 (M): CB 32.746 32.746 32.722 0.024 RESID 71 (M): H 8.207 8.207 7.579 0.628 RESID 72 (A): N 123.354 123.354 124.295 -0.941 RESID 72 (A): HA 4.074 4.074 3.939 0.135 RESID 72 (A): CA 55.127 55.127 55.321 -0.194 RESID 72 (A): CB 18.157 18.157 18.234 -0.077 RESID 72 (A): H 8.075 8.075 7.601 0.474 RESID 73 (F): N 120.968 120.968 116.646 4.322 RESID 73 (F): HA 4.518 4.518 4.238 0.280 RESID 73 (F): CA 59.432 59.432 59.385 0.047 RESID 73 (F): CB 39.597 39.597 37.968 1.629 RESID 73 (F): H 8.546 8.546 7.958 0.588 RESID 74 (A): N 119.865 119.865 122.373 -2.508 RESID 74 (A): HA 3.741 3.741 3.502 0.239 RESID 74 (A): CA 55.394 55.394 54.558 0.836 RESID 74 (A): CB 20.409 20.409 17.825 2.584 RESID 74 (A): H 8.593 8.593 7.316 1.277 RESID 75 (S): N 112.870 112.870 113.817 -0.947 RESID 75 (S): HA 3.581 3.581 4.071 -0.490 RESID 75 (S): CA 61.879 61.879 61.001 0.878 RESID 75 (S): CB 62.010 62.010 62.289 -0.279 RESID 75 (S): H 8.501 8.501 8.122 0.379 RESID 76 (S): N 118.492 118.492 117.377 1.115 RESID 76 (S): HA 4.301 4.301 4.340 -0.039 RESID 76 (S): CA 62.748 62.748 61.136 1.611 RESID 76 (S): CB 63.013 63.013 63.055 -0.042 RESID 76 (S): H 8.152 8.152 7.585 0.567 RESID 77 (M): N 120.358 120.358 120.998 -0.640 RESID 77 (M): HA 3.999 3.999 4.325 -0.326 RESID 77 (M): CA 60.024 60.024 58.694 1.330 RESID 77 (M): CB 34.657 34.657 32.469 2.188 RESID 77 (M): H 8.130 8.130 7.981 0.149 RESID 78 (A): N 121.547 121.547 123.500 -1.953 RESID 78 (A): HA 3.926 3.926 3.999 -0.073 RESID 78 (A): CA 55.596 55.596 55.756 -0.160 RESID 78 (A): CB 20.399 20.399 17.860 2.539 RESID 78 (A): H 8.534 8.534 8.030 0.504 RESID 79 (E): N 116.654 116.654 116.899 -0.245 RESID 79 (E): HA 3.980 3.980 4.044 -0.064 RESID 79 (E): CA 59.402 59.402 58.972 0.430 RESID 79 (E): CB 29.823 29.823 29.694 0.129 RESID 79 (E): H 7.557 7.557 7.802 -0.245 RESID 80 (I): N 118.293 118.293 118.031 0.262 RESID 80 (I): HA 3.958 3.958 3.934 0.024 RESID 80 (I): CA 63.785 63.785 64.453 -0.667 RESID 80 (I): CB 38.307 38.307 38.358 -0.050 RESID 80 (I): H 7.239 7.239 7.352 -0.113 RESID 81 (A): N 121.511 121.511 122.833 -1.322 RESID 81 (A): HA 3.960 3.960 4.190 -0.230 RESID 81 (A): CA 54.738 54.738 54.530 0.208 RESID 81 (A): CB 17.957 17.957 18.536 -0.579 RESID 81 (A): H 8.595 8.595 8.878 -0.283 RESID 82 (A): N 116.183 116.183 118.376 -2.193 RESID 82 (A): HA 4.288 4.288 4.386 -0.098 RESID 82 (A): CA 52.601 52.601 51.062 1.539 RESID 82 (A): CB 19.394 19.394 18.718 0.676 RESID 82 (A): H 8.001 8.001 7.813 0.188 RESID 83 (S): N 113.212 113.212 115.215 -2.003 RESID 83 (S): HA 4.319 4.319 4.311 0.008 RESID 83 (S): CA 59.243 59.243 57.955 1.288 RESID 83 (S): CB 63.971 63.971 63.874 0.097 RESID 83 (S): H 7.391 7.391 7.431 -0.040 RESID 84 (E): N 123.385 123.385 127.999 -4.614 RESID 84 (E): HA 4.431 4.431 4.299 0.132 RESID 84 (E): CA 56.656 56.656 57.272 -0.616 RESID 84 (E): CB 30.576 30.576 29.051 1.525 RESID 84 (E): H 8.421 8.421 8.916 -0.495 RESID 85 (E): N 121.674 121.674 121.263 0.411 RESID 85 (E): HA 4.274 4.274 4.197 0.077 RESID 85 (E): CA 57.127 57.127 57.580 -0.452 RESID 85 (E): CB 30.191 30.191 30.253 -0.062 RESID 85 (E): H 8.407 8.407 7.718 0.689 RESID 86 (G): N 110.617 110.617 105.246 5.371 RESID 86 (G): CA 45.724 45.724 44.308 1.416 RESID 86 (G): H 8.564 8.564 7.448 1.116 RESID 87 (G): N 108.562 108.562 111.320 -2.758 RESID 87 (G): CA 45.466 45.466 45.382 0.084 RESID 87 (G): H 8.257 8.257 8.746 -0.489 RESID 88 (G): N 107.890 107.890 109.852 -1.962 RESID 88 (G): CA 44.884 44.884 45.550 -0.666 RESID 88 (G): H 8.100 8.100 7.564 0.536 RESID 89 (S): N 115.889 115.889 115.857 0.032 RESID 89 (S): HA 4.594 4.594 4.611 -0.017 RESID 89 (S): CA 57.382 57.382 55.993 1.389 RESID 89 (S): CB 65.271 65.271 64.001 1.270 RESID 89 (S): H 8.474 8.474 7.781 0.693 RESID 90 (L): N 124.688 124.688 120.599 4.089 RESID 90 (L): HA 4.124 4.124 4.360 -0.236 RESID 90 (L): CA 58.560 58.560 55.945 2.615 RESID 90 (L): CB 41.418 41.418 42.245 -0.827 RESID 90 (L): H 8.867 8.867 8.421 0.446 RESID 91 (S): N 114.045 114.045 114.301 -0.256 RESID 91 (S): CA 61.331 61.331 62.024 -0.693 RESID 91 (S): CB 62.080 62.080 62.747 -0.667 RESID 91 (S): H 8.501 8.501 8.448 0.053 RESID 92 (T): N 121.036 121.036 115.252 5.784 RESID 92 (T): HA 4.006 4.006 4.247 -0.241 RESID 92 (T): CA 66.537 66.537 65.121 1.416 RESID 92 (T): CB 68.326 68.326 68.512 -0.186 RESID 92 (T): H 7.818 7.818 8.340 -0.522 RESID 93 (K): N 120.426 120.426 121.925 -1.499 RESID 93 (K): HA 3.789 3.789 4.282 -0.493 RESID 93 (K): CA 61.114 61.114 58.324 2.790 RESID 93 (K): CB 33.469 33.469 32.631 0.838 RESID 93 (K): H 8.146 8.146 7.901 0.245 RESID 94 (T): N 111.775 111.775 114.002 -2.227 RESID 94 (T): HA 3.933 3.933 4.212 -0.279 RESID 94 (T): CA 67.228 67.228 66.347 0.881 RESID 94 (T): CB 68.083 68.083 68.004 0.079 RESID 94 (T): H 8.881 8.881 8.674 0.207 RESID 95 (S): N 119.066 119.066 117.892 1.174 RESID 95 (S): HA 4.397 4.397 4.169 0.228 RESID 95 (S): CA 62.060 62.060 62.609 -0.549 RESID 95 (S): CB 62.693 62.693 62.936 -0.243 RESID 95 (S): H 8.134 8.134 7.846 0.288 RESID 96 (S): N 121.588 121.588 118.212 3.376 RESID 96 (S): HA 4.462 4.462 4.369 0.093 RESID 96 (S): CA 62.623 62.623 61.389 1.234 RESID 96 (S): CB 62.866 62.866 63.400 -0.534 RESID 96 (S): H 8.642 8.642 7.620 1.022 RESID 97 (I): N 122.467 122.467 124.371 -1.904 RESID 97 (I): HA 3.797 3.797 3.816 -0.019 RESID 97 (I): CA 66.834 66.834 65.765 1.069 RESID 97 (I): CB 38.715 38.715 37.788 0.927 RESID 97 (I): H 8.482 8.482 8.065 0.417 RESID 98 (A): N 122.100 122.100 121.284 0.816 RESID 98 (A): HA 4.054 4.054 4.161 -0.107 RESID 98 (A): CA 56.228 56.228 55.399 0.829 RESID 98 (A): CB 18.417 18.417 18.338 0.079 RESID 98 (A): H 8.437 8.437 8.222 0.215 RESID 99 (S): N 115.737 115.737 115.418 0.319 RESID 99 (S): HA 4.366 4.366 4.298 0.068 RESID 99 (S): CA 62.029 62.029 62.154 -0.125 RESID 99 (S): CB 63.230 63.230 62.978 0.251 RESID 99 (S): H 8.658 8.658 7.530 1.128 RESID 100 (A): N 124.292 124.292 125.300 -1.008 RESID 100 (A): HA 4.245 4.245 3.962 0.283 RESID 100 (A): CA 55.391 55.391 55.216 0.175 RESID 100 (A): CB 18.492 18.492 18.336 0.156 RESID 100 (A): H 8.976 8.976 8.465 0.511 RESID 101 (M): N 119.143 119.143 117.625 1.518 RESID 101 (M): HA 4.054 4.054 3.853 0.201 RESID 101 (M): CA 61.026 61.026 59.806 1.220 RESID 101 (M): CB 34.483 34.483 32.770 1.713 RESID 101 (M): H 9.063 9.063 8.420 0.643 RESID 102 (S): N 116.778 116.778 114.988 1.790 RESID 102 (S): HA 4.363 4.363 4.277 0.086 RESID 102 (S): CA 63.348 63.348 62.090 1.258 RESID 102 (S): CB 62.593 62.593 63.236 -0.643 RESID 102 (S): H 8.693 8.693 8.096 0.597 RESID 103 (N): N 117.982 117.982 119.779 -1.797 RESID 103 (N): HA 4.464 4.464 4.527 -0.063 RESID 103 (N): CA 56.662 56.662 55.726 0.936 RESID 103 (N): CB 38.517 38.517 38.425 0.092 RESID 103 (N): H 8.108 8.108 8.364 -0.256 RESID 104 (A): N 122.272 122.272 122.434 -0.162 RESID 104 (A): HA 4.240 4.240 3.936 0.304 RESID 104 (A): CA 54.843 54.843 54.981 -0.138 RESID 104 (A): CB 18.233 18.233 17.831 0.403 RESID 104 (A): H 7.892 7.892 7.999 -0.107 RESID 105 (F): N 119.096 119.096 118.241 0.855 RESID 105 (F): HA 4.400 4.400 4.639 -0.239 RESID 105 (F): CA 63.843 63.843 60.041 3.802 RESID 105 (F): CB 39.487 39.487 39.184 0.303 RESID 105 (F): H 8.580 8.580 8.007 0.573 RESID 106 (L): N 121.540 121.540 118.841 2.699 RESID 106 (L): HA 3.736 3.736 4.125 -0.389 RESID 106 (L): CA 59.156 59.156 57.673 1.482 RESID 106 (L): CB 41.335 41.335 41.705 -0.370 RESID 106 (L): H 8.226 8.226 7.407 0.819 RESID 107 (Q): N 114.603 114.603 117.370 -2.767 RESID 107 (Q): HA 4.190 4.190 4.230 -0.040 RESID 107 (Q): CA 57.418 57.418 58.222 -0.804 RESID 107 (Q): CB 29.491 29.491 28.438 1.053 RESID 107 (Q): H 8.132 8.132 8.105 0.027 RESID 108 (T): N 108.290 108.290 111.338 -3.048 RESID 108 (T): HA 4.518 4.518 4.495 0.023 RESID 108 (T): CA 62.483 62.483 64.048 -1.565 RESID 108 (T): CB 70.390 70.390 69.409 0.981 RESID 108 (T): H 7.726 7.726 7.652 0.074 RESID 109 (T): N 113.407 113.407 114.809 -1.402 RESID 109 (T): HA 4.586 4.586 4.609 -0.023 RESID 109 (T): CA 62.325 62.325 62.560 -0.235 RESID 109 (T): CB 70.696 70.696 70.692 0.004 RESID 109 (T): H 8.907 8.907 8.119 0.788 RESID 110 (G): N 109.267 109.267 109.963 -0.696 RESID 110 (G): CA 45.568 45.568 45.204 0.364 RESID 110 (G): H 8.361 8.361 8.332 0.029 RESID 111 (V): N 119.375 119.375 120.728 -1.353 RESID 111 (V): HA 4.255 4.255 4.273 -0.018 RESID 111 (V): CA 60.882 60.882 60.296 0.586 RESID 111 (V): CB 35.436 35.436 33.735 1.701 RESID 111 (V): H 7.784 7.784 7.402 0.382 RESID 112 (V): N 125.327 125.327 125.207 0.120 RESID 112 (V): HA 3.212 3.212 3.918 -0.706 RESID 112 (V): CA 64.479 64.479 60.276 4.203 RESID 112 (V): CB 32.696 32.696 33.800 -1.104 RESID 112 (V): H 8.747 8.747 8.066 0.681 RESID 113 (N): HA 4.502 4.502 4.721 -0.219 RESID 113 (N): CA 50.193 50.193 51.752 -1.559 RESID 113 (N): CB 37.122 37.122 38.480 -1.357 RESID 114 (Q): N 124.067 124.067 128.672 -4.605 RESID 114 (Q): HA 3.937 3.937 4.401 -0.464 RESID 114 (Q): CA 59.418 59.418 60.141 -0.723 RESID 114 (Q): CB 26.547 26.547 26.989 -0.442 RESID 114 (Q): H 8.394 8.394 8.629 -0.235 RESID 115 (P): HA 4.250 4.250 4.178 0.072 RESID 115 (P): CA 66.672 66.672 66.090 0.582 RESID 115 (P): CB 31.299 31.299 31.224 0.075 RESID 116 (F): N 117.820 117.820 118.552 -0.732 RESID 116 (F): HA 4.202 4.202 4.156 0.046 RESID 116 (F): CA 61.331 61.331 61.724 -0.393 RESID 116 (F): CB 39.519 39.519 38.974 0.545 RESID 116 (F): H 7.268 7.268 8.424 -1.156 RESID 117 (I): N 119.434 119.434 119.185 0.249 RESID 117 (I): HA 3.534 3.534 3.429 0.105 RESID 117 (I): CA 65.747 65.747 65.252 0.494 RESID 117 (I): CB 38.195 38.195 37.662 0.533 RESID 117 (I): H 7.641 7.641 7.826 -0.185 RESID 118 (N): N 119.834 119.834 117.310 2.524 RESID 118 (N): HA 4.313 4.313 4.533 -0.220 RESID 118 (N): CA 55.701 55.701 55.437 0.264 RESID 118 (N): CB 37.521 37.521 38.062 -0.541 RESID 118 (N): H 8.985 8.985 8.552 0.433 RESID 119 (E): N 121.164 121.164 120.407 0.757 RESID 119 (E): HA 4.023 4.023 4.210 -0.187 RESID 119 (E): CA 59.637 59.637 58.484 1.153 RESID 119 (E): CB 29.716 29.716 29.960 -0.244 RESID 119 (E): H 8.090 8.090 7.590 0.500 RESID 120 (I): N 117.906 117.906 120.426 -2.520 RESID 120 (I): HA 3.754 3.754 3.637 0.117 RESID 120 (I): CA 62.968 62.968 64.347 -1.379 RESID 120 (I): CB 35.814 35.814 36.694 -0.880 RESID 120 (I): H 8.025 8.025 8.299 -0.274 RESID 121 (T): N 112.720 112.720 112.947 -0.227 RESID 121 (T): HA 3.767 3.767 3.903 -0.136 RESID 121 (T): CA 67.203 67.203 66.636 0.567 RESID 121 (T): CB 68.380 68.380 68.079 0.301 RESID 121 (T): H 8.665 8.665 7.893 0.772 RESID 122 (Q): N 123.165 123.165 122.086 1.079 RESID 122 (Q): HA 4.088 4.088 4.105 -0.017 RESID 122 (Q): CA 59.262 59.262 58.632 0.630 RESID 122 (Q): CB 28.161 28.161 28.478 -0.317 RESID 122 (Q): H 8.128 8.128 7.513 0.615 RESID 123 (L): N 120.702 120.702 120.279 0.423 RESID 123 (L): HA 3.923 3.923 3.525 0.398 RESID 123 (L): CA 58.118 58.118 57.818 0.300 RESID 123 (L): CB 42.990 42.990 41.336 1.654 RESID 123 (L): H 8.173 8.173 8.168 0.005 RESID 124 (V): N 118.840 118.840 119.516 -0.676 RESID 124 (V): HA 3.615 3.615 3.729 -0.114 RESID 124 (V): CA 67.324 67.324 66.705 0.619 RESID 124 (V): CB 31.553 31.553 31.424 0.129 RESID 124 (V): H 8.742 8.742 8.567 0.175 RESID 125 (S): N 112.613 112.613 115.484 -2.871 RESID 125 (S): HA 4.050 4.050 4.180 -0.130 RESID 125 (S): CA 62.568 62.568 61.310 1.258 RESID 125 (S): CB 62.960 62.960 62.443 0.517 RESID 125 (S): H 7.883 7.883 7.912 -0.029 RESID 126 (M): N 120.939 120.939 122.325 -1.386 RESID 126 (M): HA 4.052 4.052 4.128 -0.076 RESID 126 (M): CA 59.009 59.009 58.380 0.629 RESID 126 (M): CB 32.780 32.780 32.063 0.716 RESID 126 (M): H 8.091 8.091 8.233 -0.142 RESID 127 (F): N 118.732 118.732 118.495 0.237 RESID 127 (F): HA 4.465 4.465 4.398 0.067 RESID 127 (F): CA 60.596 60.596 60.107 0.489 RESID 127 (F): CB 38.911 38.911 37.972 0.939 RESID 127 (F): H 8.755 8.755 8.443 0.312 RESID 128 (A): N 121.647 121.647 121.539 0.108 RESID 128 (A): HA 4.217 4.217 4.114 0.103 RESID 128 (A): CA 54.504 54.504 53.901 0.604 RESID 128 (A): CB 19.557 19.557 18.734 0.823 RESID 128 (A): H 8.638 8.638 7.951 0.687 RESID 129 (Q): N 115.892 115.892 116.876 -0.984 RESID 129 (Q): HA 4.223 4.223 4.245 -0.022 RESID 129 (Q): CA 57.240 57.240 56.692 0.548 RESID 129 (Q): CB 29.377 29.377 29.693 -0.316 RESID 129 (Q): H 7.789 7.789 7.970 -0.181 RESID 130 (A): N 122.349 122.349 120.574 1.775 RESID 130 (A): HA 4.271 4.271 4.061 0.210 RESID 130 (A): CA 53.907 53.907 52.837 1.070 RESID 130 (A): CB 18.985 18.985 17.235 1.750 RESID 130 (A): H 7.791 7.791 8.291 -0.500 RESID 131 (G): N 106.497 106.497 104.307 2.190 RESID 131 (G): CA 45.772 45.772 45.353 0.419 RESID 131 (G): H 8.157 8.157 8.688 -0.531 RESID 132 (M): N 119.229 119.229 118.947 0.282 RESID 132 (M): HA 4.473 4.473 4.231 0.242 RESID 132 (M): CA 55.973 55.973 57.422 -1.449 RESID 132 (M): CB 33.129 33.129 33.156 -0.027 RESID 132 (M): H 7.929 7.929 7.838 0.091 RESID 133 (N): N 118.982 118.982 115.690 3.292 RESID 133 (N): HA 4.741 4.741 4.843 -0.102 RESID 133 (N): CA 53.368 53.368 53.727 -0.359 RESID 133 (N): CB 39.349 39.349 40.080 -0.731 RESID 133 (N): H 8.334 8.334 7.812 0.522 RESID 134 (D): N 120.983 120.983 124.168 -3.185 RESID 134 (D): HA 4.643 4.643 4.801 -0.158 RESID 134 (D): CA 54.507 54.507 54.396 0.111 RESID 134 (D): CB 41.283 41.283 42.240 -0.957 RESID 134 (D): H 8.282 8.282 8.301 -0.019 RESID 135 (V): N 119.922 119.922 124.890 -4.968 RESID 135 (V): HA 4.197 4.197 4.184 0.013 RESID 135 (V): CA 62.327 62.327 63.205 -0.878 RESID 135 (V): CB 32.714 32.714 32.295 0.419 RESID 135 (V): H 8.080 8.080 8.376 -0.296 RESID 136 (S): N 119.994 119.994 116.638 3.356 RESID 136 (S): HA 4.459 4.459 4.388 0.071 RESID 136 (S): CA 58.412 58.412 59.014 -0.602 RESID 136 (S): CB 64.068 64.068 63.392 0.676 RESID 136 (S): H 8.397 8.397 8.114 0.283 N HA C CA CB H RESID 4 (N): 5.500 ----- ----- 1.212 ----- -0.675 RESID 6 (H): ----- -0.077 ----- 0.294 0.066 ----- RESID 7 (T): -0.356 0.287 ----- -1.457 0.668 0.152 RESID 8 (T): 4.131 -0.281 ----- 0.513 -1.513 0.818 RESID 9 (P): ----- 0.021 ----- -0.789 0.352 ----- RESID 10 (W): -1.613 0.298 ----- -1.579 2.197 -0.206 RESID 11 (T): -1.925 -0.253 ----- 0.538 0.356 -0.382 RESID 12 (N): -2.509 0.080 ----- 0.537 0.494 -0.074 RESID 13 (P): ----- -0.109 ----- -0.205 0.395 ----- RESID 14 (G): 3.515 ----- ----- 0.084 ----- -0.629 RESID 15 (L): 1.142 0.260 ----- 0.253 -0.060 0.476 RESID 16 (A): -0.682 0.060 ----- 0.948 1.341 -0.247 RESID 17 (E): -2.462 0.058 ----- -0.304 0.320 -0.342 RESID 18 (N): 0.370 0.045 ----- -0.570 -0.397 -0.191 RESID 19 (F): -1.218 -0.187 ----- 0.325 0.531 0.596 RESID 20 (M): 0.779 0.337 ----- 0.001 0.704 0.284 RESID 21 (N): -0.698 0.137 ----- -0.251 -0.581 -0.046 RESID 22 (S): -0.339 0.042 ----- 0.230 -0.050 -0.208 RESID 23 (F): 0.677 -0.029 ----- -0.302 0.027 0.587 RESID 24 (M): -1.767 0.482 ----- -3.248 -2.191 -0.222 RESID 25 (Q): 3.169 -0.019 ----- 0.598 0.038 0.147 RESID 26 (G): 0.708 ----- ----- 0.614 ----- 0.197 RESID 27 (L): 0.950 -0.312 ----- 0.944 0.640 0.516 RESID 28 (S): -4.959 -0.049 ----- 0.749 0.673 -0.421 RESID 29 (S): -0.379 0.189 ----- -0.547 0.955 0.089 RESID 30 (M): 0.021 0.114 ----- 0.312 -0.439 -0.107 RESID 31 (P): ----- 0.306 ----- -0.729 0.465 ----- RESID 32 (G): -3.477 ----- ----- 0.911 ----- -0.095 RESID 33 (F): -7.072 0.404 ----- -0.770 1.816 0.412 RESID 34 (T): -3.768 -0.069 ----- 0.416 0.708 0.610 RESID 35 (A): -2.884 0.059 ----- 0.659 -0.347 0.288 RESID 36 (S): -1.524 0.243 ----- -0.021 -0.429 -0.035 RESID 37 (Q): 1.023 0.001 ----- 0.301 0.541 -0.349 RESID 38 (L): -0.585 -0.180 ----- 1.363 0.506 0.610 RESID 39 (D): 2.369 0.167 ----- -0.296 -0.696 -0.287 RESID 40 (D): 3.522 0.005 ----- 1.366 -0.982 0.503 RESID 41 (M): 2.002 0.166 ----- -1.945 -0.856 0.508 RESID 42 (S): 1.817 0.089 ----- 0.385 -0.029 0.222 RESID 43 (T): -0.178 0.012 ----- -0.331 -0.157 0.365 RESID 44 (I): 0.577 0.330 ----- -0.892 0.617 0.164 RESID 45 (A): 3.006 0.126 ----- 0.937 0.876 0.439 RESID 46 (Q): -1.633 0.016 ----- 0.207 -0.494 0.526 RESID 47 (S): 0.057 0.089 ----- 0.053 -0.069 -0.234 RESID 48 (M): 1.704 0.038 ----- 0.180 -0.183 -0.128 RESID 49 (V): -0.317 -0.310 ----- 1.287 0.796 0.177 RESID 50 (Q): -1.141 0.165 ----- -0.277 0.325 -0.475 RESID 51 (S): 0.135 0.045 ----- 0.482 0.185 0.650 RESID 52 (I): 1.163 -0.072 ----- -0.155 0.563 0.599 RESID 53 (Q): -0.753 -0.084 ----- 0.625 -0.107 0.133 RESID 54 (S): 0.349 0.105 ----- 0.309 0.247 -0.014 RESID 55 (L): 0.555 -0.103 ----- 0.210 0.225 0.281 RESID 56 (A): 0.285 0.031 ----- 0.133 -0.243 -0.379 RESID 57 (A): 0.016 0.068 ----- 0.303 -0.071 0.014 RESID 58 (Q): -1.937 -0.094 ----- 0.775 0.462 0.072 RESID 59 (G): -1.330 ----- ----- 0.620 ----- -0.153 RESID 60 (R): -8.120 0.223 ----- -0.425 2.192 0.176 RESID 61 (T): -5.178 0.318 ----- 1.606 -1.902 0.051 RESID 62 (S): -1.552 0.232 ----- -0.792 0.599 -0.372 RESID 63 (P): ----- 0.054 ----- 0.233 0.300 ----- RESID 64 (N): ----- 0.062 ----- 0.126 0.509 ----- RESID 65 (K): 1.381 0.071 ----- -0.214 0.677 -0.345 RESID 66 (L): 0.199 -0.313 ----- 1.020 0.831 0.516 RESID 67 (Q): 1.445 -0.117 ----- 1.237 -0.027 0.382 RESID 68 (A): -0.440 -0.091 ----- 0.686 -0.508 0.116 RESID 69 (L): 2.913 0.034 ----- 1.122 0.141 0.012 RESID 70 (N): 1.458 -0.837 ----- 0.943 0.577 0.171 RESID 71 (M): -1.125 -0.294 ----- 1.132 0.024 0.628 RESID 72 (A): -0.941 0.135 ----- -0.194 -0.077 0.474 RESID 73 (F): 4.322 0.280 ----- 0.047 1.629 0.588 RESID 74 (A): -2.508 0.239 ----- 0.836 2.584 1.277 RESID 75 (S): -0.947 -0.490 ----- 0.878 -0.279 0.379 RESID 76 (S): 1.115 -0.039 ----- 1.611 -0.042 0.567 RESID 77 (M): -0.640 -0.326 ----- 1.330 2.188 0.149 RESID 78 (A): -1.953 -0.073 ----- -0.160 2.539 0.504 RESID 79 (E): -0.245 -0.064 ----- 0.430 0.129 -0.245 RESID 80 (I): 0.262 0.024 ----- -0.667 -0.050 -0.113 RESID 81 (A): -1.322 -0.230 ----- 0.208 -0.579 -0.283 RESID 82 (A): -2.193 -0.098 ----- 1.539 0.676 0.188 RESID 83 (S): -2.003 0.008 ----- 1.288 0.097 -0.040 RESID 84 (E): -4.614 0.132 ----- -0.616 1.525 -0.495 RESID 85 (E): 0.411 0.077 ----- -0.452 -0.062 0.689 RESID 86 (G): 5.371 ----- ----- 1.416 ----- 1.116 RESID 87 (G): -2.758 ----- ----- 0.084 ----- -0.489 RESID 88 (G): -1.962 ----- ----- -0.666 ----- 0.536 RESID 89 (S): 0.032 -0.017 ----- 1.389 1.270 0.693 RESID 90 (L): 4.089 -0.236 ----- 2.615 -0.827 0.446 RESID 91 (S): -0.256 ----- ----- -0.693 -0.667 0.053 RESID 92 (T): 5.784 -0.241 ----- 1.416 -0.186 -0.522 RESID 93 (K): -1.499 -0.493 ----- 2.790 0.838 0.245 RESID 94 (T): -2.227 -0.279 ----- 0.881 0.079 0.207 RESID 95 (S): 1.174 0.228 ----- -0.549 -0.243 0.288 RESID 96 (S): 3.376 0.093 ----- 1.234 -0.534 1.022 RESID 97 (I): -1.904 -0.019 ----- 1.069 0.927 0.417 RESID 98 (A): 0.816 -0.107 ----- 0.829 0.079 0.215 RESID 99 (S): 0.319 0.068 ----- -0.125 0.251 1.128 RESID 100 (A): -1.008 0.283 ----- 0.175 0.156 0.511 RESID 101 (M): 1.518 0.201 ----- 1.220 1.713 0.643 RESID 102 (S): 1.790 0.086 ----- 1.258 -0.643 0.597 RESID 103 (N): -1.797 -0.063 ----- 0.936 0.092 -0.256 RESID 104 (A): -0.162 0.304 ----- -0.138 0.403 -0.107 RESID 105 (F): 0.855 -0.239 ----- 3.802 0.303 0.573 RESID 106 (L): 2.699 -0.389 ----- 1.482 -0.370 0.819 RESID 107 (Q): -2.767 -0.040 ----- -0.804 1.053 0.027 RESID 108 (T): -3.048 0.023 ----- -1.565 0.981 0.074 RESID 109 (T): -1.402 -0.023 ----- -0.235 0.004 0.788 RESID 110 (G): -0.696 ----- ----- 0.364 ----- 0.029 RESID 111 (V): -1.353 -0.018 ----- 0.586 1.701 0.382 RESID 112 (V): 0.120 -0.706 ----- 4.203 -1.104 0.681 RESID 113 (N): ----- -0.219 ----- -1.559 -1.357 ----- RESID 114 (Q): -4.605 -0.464 ----- -0.723 -0.442 -0.235 RESID 115 (P): ----- 0.072 ----- 0.582 0.075 ----- RESID 116 (F): -0.732 0.046 ----- -0.393 0.545 -1.156 RESID 117 (I): 0.249 0.105 ----- 0.494 0.533 -0.185 RESID 118 (N): 2.524 -0.220 ----- 0.264 -0.541 0.433 RESID 119 (E): 0.757 -0.187 ----- 1.153 -0.244 0.500 RESID 120 (I): -2.520 0.117 ----- -1.379 -0.880 -0.274 RESID 121 (T): -0.227 -0.136 ----- 0.567 0.301 0.772 RESID 122 (Q): 1.079 -0.017 ----- 0.630 -0.317 0.615 RESID 123 (L): 0.423 0.398 ----- 0.300 1.654 0.005 RESID 124 (V): -0.676 -0.114 ----- 0.619 0.129 0.175 RESID 125 (S): -2.871 -0.130 ----- 1.258 0.517 -0.029 RESID 126 (M): -1.386 -0.076 ----- 0.629 0.716 -0.142 RESID 127 (F): 0.237 0.067 ----- 0.489 0.939 0.312 RESID 128 (A): 0.108 0.103 ----- 0.604 0.823 0.687 RESID 129 (Q): -0.984 -0.022 ----- 0.548 -0.316 -0.181 RESID 130 (A): 1.775 0.210 ----- 1.070 1.750 -0.500 RESID 131 (G): 2.190 ----- ----- 0.419 ----- -0.531 RESID 132 (M): 0.282 0.242 ----- -1.449 -0.027 0.091 RESID 133 (N): 3.292 -0.102 ----- -0.359 -0.731 0.522 RESID 134 (D): -3.185 -0.158 ----- 0.111 -0.957 -0.019 RESID 135 (V): -4.968 0.013 ----- -0.878 0.419 -0.296 RESID 136 (S): 3.356 0.071 ----- -0.602 0.676 0.283 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 124 Average Difference: 0.218 +/- 2.382 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 139 Average Difference: -0.032 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 133 Average Difference: -0.327 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 0.868 ppm Count: 122 Average Difference: -0.249 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 124 Average Difference: -0.165 +/- 0.426 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.506 0.764 RESID 4 (N): N 124.122 124.122 118.660 5.462 RESID 4 (N): CA 54.827 54.827 53.862 0.965 RESID 4 (N): H 7.979 7.979 7.783 0.196 RESID 6 (H): HA 4.692 4.692 4.573 0.119 RESID 6 (H): CA 56.068 56.068 56.239 -0.171 RESID 6 (H): CB 31.102 31.102 30.003 1.099 RESID 7 (T): N 115.462 115.462 120.807 -5.345 RESID 7 (T): HA 4.312 4.312 4.448 -0.136 RESID 7 (T): CA 62.316 62.316 61.694 0.622 RESID 7 (T): CB 69.849 69.849 70.011 -0.162 RESID 7 (T): H 8.132 8.132 8.204 -0.072 RESID 8 (T): N 115.752 115.752 112.758 2.994 RESID 8 (T): HA 4.164 4.164 4.265 -0.101 RESID 8 (T): CA 58.419 58.419 57.654 0.765 RESID 8 (T): CB 69.385 69.385 69.818 -0.433 RESID 8 (T): H 7.981 7.981 7.806 0.175 RESID 9 (P): HA 3.952 3.952 3.756 0.196 RESID 9 (P): CA 63.035 63.035 63.450 -0.415 RESID 9 (P): CB 30.659 30.659 30.233 0.426 RESID 10 (W): N 111.703 111.703 114.789 -3.086 RESID 10 (W): HA 4.896 4.896 4.676 0.220 RESID 10 (W): CA 54.469 54.469 56.019 -1.550 RESID 10 (W): CB 31.246 31.246 28.809 2.437 RESID 10 (W): H 6.710 6.710 7.263 -0.553 RESID 11 (T): N 106.459 106.459 115.723 -9.264 RESID 11 (T): HA 3.893 3.893 4.217 -0.324 RESID 11 (T): CA 64.050 64.050 64.178 -0.128 RESID 11 (T): CB 69.312 69.312 68.855 0.457 RESID 11 (T): H 7.197 7.197 7.409 -0.212 RESID 12 (N): N 116.465 116.465 117.429 -0.964 RESID 12 (N): HA 5.108 5.108 5.090 0.018 RESID 12 (N): CA 51.325 51.325 51.062 0.263 RESID 12 (N): CB 40.629 40.629 39.718 0.911 RESID 12 (N): H 7.285 7.285 7.466 -0.181 RESID 13 (P): HA 4.199 4.199 4.348 -0.149 RESID 13 (P): CA 65.511 65.511 65.595 -0.084 RESID 13 (P): CB 32.552 32.552 32.187 0.365 RESID 14 (G): N 109.155 109.155 106.117 3.038 RESID 14 (G): CA 47.154 47.154 47.101 0.053 RESID 14 (G): H 8.364 8.364 8.980 -0.616 RESID 15 (L): N 124.654 124.654 123.403 1.251 RESID 15 (L): HA 4.337 4.337 4.088 0.249 RESID 15 (L): CA 57.547 57.547 57.253 0.294 RESID 15 (L): CB 41.670 41.670 41.754 -0.084 RESID 15 (L): H 7.910 7.910 7.558 0.352 RESID 16 (A): N 121.271 121.271 122.270 -0.999 RESID 16 (A): HA 4.004 4.004 4.192 -0.188 RESID 16 (A): CA 56.430 56.430 55.464 0.966 RESID 16 (A): CB 19.453 19.453 18.275 1.178 RESID 16 (A): H 8.440 8.440 8.729 -0.289 RESID 17 (E): N 117.125 117.125 119.686 -2.561 RESID 17 (E): HA 3.961 3.961 4.096 -0.135 RESID 17 (E): CA 59.613 59.613 59.452 0.161 RESID 17 (E): CB 30.002 30.002 29.477 0.525 RESID 17 (E): H 7.971 7.971 8.036 -0.065 RESID 18 (N): N 118.526 118.526 118.349 0.177 RESID 18 (N): HA 4.543 4.543 4.465 0.078 RESID 18 (N): CA 56.296 56.296 56.570 -0.274 RESID 18 (N): CB 38.322 38.322 38.742 -0.420 RESID 18 (N): H 8.071 8.071 8.364 -0.293 RESID 19 (F): N 122.197 122.197 122.562 -0.365 RESID 19 (F): HA 3.875 3.875 4.193 -0.318 RESID 19 (F): CA 62.300 62.300 61.972 0.328 RESID 19 (F): CB 39.499 39.499 39.191 0.308 RESID 19 (F): H 9.658 9.658 9.023 0.635 RESID 20 (M): N 118.488 118.488 118.289 0.199 RESID 20 (M): HA 4.432 4.432 3.994 0.438 RESID 20 (M): CA 57.732 57.732 57.606 0.126 RESID 20 (M): CB 31.999 31.999 31.326 0.673 RESID 20 (M): H 8.874 8.874 8.458 0.416 RESID 21 (N): N 118.434 118.434 118.555 -0.121 RESID 21 (N): HA 4.539 4.539 4.515 0.024 RESID 21 (N): CA 56.268 56.268 56.766 -0.498 RESID 21 (N): CB 37.986 37.986 38.825 -0.840 RESID 21 (N): H 8.468 8.468 8.796 -0.328 RESID 22 (S): N 116.181 116.181 115.922 0.259 RESID 22 (S): HA 4.193 4.193 4.208 -0.015 RESID 22 (S): CA 62.195 62.195 62.012 0.183 RESID 22 (S): CB 62.997 62.997 63.111 -0.114 RESID 22 (S): H 7.936 7.936 8.199 -0.263 RESID 23 (F): N 125.045 125.045 124.218 0.827 RESID 23 (F): HA 4.014 4.014 4.105 -0.091 RESID 23 (F): CA 60.463 60.463 61.352 -0.889 RESID 23 (F): CB 38.969 38.969 39.051 -0.082 RESID 23 (F): H 9.054 9.054 8.055 0.999 RESID 24 (M): N 117.336 117.336 117.359 -0.023 RESID 24 (M): HA 4.029 4.029 3.742 0.287 RESID 24 (M): CA 56.117 56.117 59.281 -3.164 RESID 24 (M): CB 30.378 30.378 31.864 -1.486 RESID 24 (M): H 8.314 8.314 8.743 -0.429 RESID 25 (Q): N 120.286 120.286 118.851 1.435 RESID 25 (Q): HA 3.982 3.982 4.049 -0.067 RESID 25 (Q): CA 59.206 59.206 58.213 0.993 RESID 25 (Q): CB 28.304 28.304 28.585 -0.281 RESID 25 (Q): H 8.044 8.044 8.148 -0.104 RESID 26 (G): N 107.817 107.817 108.034 -0.217 RESID 26 (G): CA 47.018 47.018 46.450 0.568 RESID 26 (G): H 8.101 8.101 7.841 0.260 RESID 27 (L): N 122.926 122.926 122.567 0.359 RESID 27 (L): HA 3.786 3.786 3.933 -0.147 RESID 27 (L): CA 57.394 57.394 56.812 0.582 RESID 27 (L): CB 42.108 42.108 41.243 0.865 RESID 27 (L): H 8.391 8.391 8.231 0.160 RESID 28 (S): N 109.497 109.497 112.832 -3.335 RESID 28 (S): HA 4.150 4.150 4.214 -0.064 RESID 28 (S): CA 61.223 61.223 60.685 0.538 RESID 28 (S): CB 63.390 63.390 62.765 0.625 RESID 28 (S): H 7.519 7.519 7.626 -0.107 RESID 29 (S): N 114.590 114.590 115.154 -0.564 RESID 29 (S): HA 4.739 4.739 4.437 0.302 RESID 29 (S): CA 58.035 58.035 58.806 -0.771 RESID 29 (S): CB 64.626 64.626 64.055 0.571 RESID 29 (S): H 7.451 7.451 7.622 -0.171 RESID 30 (M): N 122.408 122.408 122.378 0.030 RESID 30 (M): HA 4.946 4.946 4.842 0.104 RESID 30 (M): CA 53.633 53.633 53.107 0.526 RESID 30 (M): CB 32.300 32.300 32.405 -0.105 RESID 30 (M): H 7.659 7.659 7.454 0.205 RESID 31 (P): HA 4.668 4.668 4.462 0.206 RESID 31 (P): CA 62.950 62.950 63.317 -0.367 RESID 31 (P): CB 32.812 32.812 32.607 0.205 RESID 32 (G): N 106.245 106.245 106.587 -0.342 RESID 32 (G): CA 45.791 45.791 45.388 0.404 RESID 32 (G): H 8.407 8.407 8.598 -0.192 RESID 33 (F): N 116.330 116.330 123.756 -7.426 RESID 33 (F): HA 5.157 5.157 4.718 0.439 RESID 33 (F): CA 56.933 56.933 58.313 -1.380 RESID 33 (F): CB 42.112 42.112 39.922 2.190 RESID 33 (F): H 7.865 7.865 7.639 0.226 RESID 34 (T): N 113.680 113.680 118.234 -4.554 RESID 34 (T): HA 4.544 4.544 4.583 -0.039 RESID 34 (T): CA 60.409 60.409 59.985 0.424 RESID 34 (T): CB 70.714 70.714 70.344 0.370 RESID 34 (T): H 8.895 8.895 8.211 0.684 RESID 35 (A): N 123.074 123.074 126.380 -3.306 RESID 35 (A): HA 4.085 4.085 4.042 0.043 RESID 35 (A): CA 55.897 55.897 55.464 0.433 RESID 35 (A): CB 18.168 18.168 18.481 -0.313 RESID 35 (A): H 8.880 8.880 8.593 0.287 RESID 36 (S): N 112.915 112.915 112.787 0.128 RESID 36 (S): HA 4.273 4.273 4.151 0.122 RESID 36 (S): CA 61.473 61.473 61.310 0.163 RESID 36 (S): CB 62.441 62.441 62.931 -0.490 RESID 36 (S): H 8.413 8.413 8.580 -0.167 RESID 37 (Q): N 121.627 121.627 120.714 0.913 RESID 37 (Q): HA 4.276 4.276 4.305 -0.029 RESID 37 (Q): CA 58.708 58.708 58.186 0.522 RESID 37 (Q): CB 29.193 29.193 28.767 0.426 RESID 37 (Q): H 7.639 7.639 7.631 0.008 RESID 38 (L): N 119.757 119.757 121.000 -1.243 RESID 38 (L): HA 3.827 3.827 3.962 -0.135 RESID 38 (L): CA 57.999 57.999 57.372 0.627 RESID 38 (L): CB 41.026 41.026 41.390 -0.364 RESID 38 (L): H 8.351 8.351 8.432 -0.081 RESID 39 (D): N 122.097 122.097 120.468 1.629 RESID 39 (D): HA 4.436 4.436 4.283 0.153 RESID 39 (D): CA 57.780 57.780 58.449 -0.669 RESID 39 (D): CB 40.372 40.372 40.767 -0.396 RESID 39 (D): H 7.962 7.962 8.106 -0.144 RESID 40 (D): N 122.033 122.033 118.606 3.427 RESID 40 (D): HA 4.490 4.490 4.451 0.039 RESID 40 (D): CA 57.890 57.890 56.369 1.521 RESID 40 (D): CB 40.260 40.260 40.843 -0.583 RESID 40 (D): H 8.052 8.052 7.588 0.464 RESID 41 (M): N 121.130 121.130 118.800 2.330 RESID 41 (M): HA 4.191 4.191 4.107 0.084 RESID 41 (M): CA 57.798 57.798 57.832 -0.034 RESID 41 (M): CB 31.529 31.529 31.292 0.237 RESID 41 (M): H 8.708 8.708 8.315 0.393 RESID 42 (S): N 116.303 116.303 114.622 1.681 RESID 42 (S): HA 4.301 4.301 4.276 0.025 RESID 42 (S): CA 62.145 62.145 61.858 0.287 RESID 42 (S): CB 62.835 62.835 62.622 0.213 RESID 42 (S): H 8.364 8.364 8.348 0.016 RESID 43 (T): N 119.136 119.136 119.274 -0.138 RESID 43 (T): HA 4.051 4.051 4.109 -0.058 RESID 43 (T): CA 66.673 66.673 67.227 -0.554 RESID 43 (T): CB 68.635 68.635 68.649 -0.014 RESID 43 (T): H 7.944 7.944 7.464 0.480 RESID 44 (I): N 122.789 122.789 121.698 1.091 RESID 44 (I): HA 3.948 3.948 3.671 0.277 RESID 44 (I): CA 64.647 64.647 65.593 -0.946 RESID 44 (I): CB 38.047 38.047 37.578 0.469 RESID 44 (I): H 7.856 7.856 8.189 -0.333 RESID 45 (A): N 124.903 124.903 119.516 5.387 RESID 45 (A): HA 4.134 4.134 4.169 -0.035 RESID 45 (A): CA 56.079 56.079 54.760 1.319 RESID 45 (A): CB 18.978 18.978 18.568 0.410 RESID 45 (A): H 8.868 8.868 8.335 0.533 RESID 46 (Q): N 116.435 116.435 114.914 1.521 RESID 46 (Q): HA 4.064 4.064 4.271 -0.207 RESID 46 (Q): CA 58.973 58.973 57.672 1.301 RESID 46 (Q): CB 28.320 28.320 29.334 -1.014 RESID 46 (Q): H 8.253 8.253 7.420 0.833 RESID 47 (S): N 116.211 116.211 117.495 -1.284 RESID 47 (S): HA 4.249 4.249 4.789 -0.540 RESID 47 (S): CA 61.766 61.766 60.466 1.300 RESID 47 (S): CB 62.874 62.874 63.282 -0.408 RESID 47 (S): H 8.242 8.242 8.823 -0.581 RESID 48 (M): N 122.179 122.179 123.603 -1.424 RESID 48 (M): HA 4.109 4.109 4.147 -0.038 RESID 48 (M): CA 57.695 57.695 57.882 -0.187 RESID 48 (M): CB 31.370 31.370 32.090 -0.720 RESID 48 (M): H 8.198 8.198 8.056 0.142 RESID 49 (V): N 118.918 118.918 118.885 0.033 RESID 49 (V): HA 3.279 3.279 3.516 -0.237 RESID 49 (V): CA 67.937 67.937 66.575 1.362 RESID 49 (V): CB 31.553 31.553 31.259 0.294 RESID 49 (V): H 7.791 7.791 8.096 -0.305 RESID 50 (Q): N 118.407 118.407 119.323 -0.916 RESID 50 (Q): HA 4.092 4.092 4.166 -0.074 RESID 50 (Q): CA 59.126 59.126 59.019 0.107 RESID 50 (Q): CB 28.203 28.203 28.444 -0.241 RESID 50 (Q): H 8.206 8.206 7.914 0.292 RESID 51 (S): N 117.680 117.680 116.659 1.021 RESID 51 (S): HA 4.209 4.209 4.157 0.052 RESID 51 (S): CA 62.766 62.766 62.729 0.037 RESID 51 (S): CB 63.014 63.014 62.706 0.308 RESID 51 (S): H 8.394 8.394 8.133 0.262 RESID 52 (I): N 123.233 123.233 122.504 0.729 RESID 52 (I): HA 3.563 3.563 3.628 -0.065 RESID 52 (I): CA 64.881 64.881 65.370 -0.489 RESID 52 (I): CB 37.871 37.871 37.475 0.396 RESID 52 (I): H 8.135 8.135 7.637 0.498 RESID 53 (Q): N 119.911 119.911 119.299 0.612 RESID 53 (Q): HA 3.925 3.925 4.015 -0.090 RESID 53 (Q): CA 59.571 59.571 58.889 0.682 RESID 53 (Q): CB 27.933 27.933 28.504 -0.571 RESID 53 (Q): H 8.600 8.600 8.558 0.042 RESID 54 (S): N 115.414 115.414 114.365 1.049 RESID 54 (S): HA 4.308 4.308 4.468 -0.160 RESID 54 (S): CA 61.468 61.468 61.099 0.369 RESID 54 (S): CB 62.950 62.950 63.860 -0.910 RESID 54 (S): H 8.304 8.304 7.754 0.550 RESID 55 (L): N 121.576 121.576 123.114 -1.538 RESID 55 (L): HA 4.065 4.065 4.098 -0.033 RESID 55 (L): CA 57.713 57.713 57.530 0.183 RESID 55 (L): CB 42.353 42.353 41.823 0.530 RESID 55 (L): H 7.881 7.881 8.301 -0.420 RESID 56 (A): N 121.244 121.244 118.188 3.056 RESID 56 (A): HA 4.232 4.232 4.301 -0.069 RESID 56 (A): CA 54.401 54.401 53.376 1.025 RESID 56 (A): CB 18.262 18.262 18.904 -0.642 RESID 56 (A): H 8.007 8.007 8.089 -0.082 RESID 57 (A): N 121.370 121.370 120.995 0.375 RESID 57 (A): HA 4.213 4.213 4.403 -0.190 RESID 57 (A): CA 54.516 54.516 53.930 0.586 RESID 57 (A): CB 18.540 18.540 19.779 -1.239 RESID 57 (A): H 8.026 8.026 7.520 0.506 RESID 58 (Q): N 114.464 114.464 118.027 -3.563 RESID 58 (Q): HA 4.344 4.344 4.494 -0.150 RESID 58 (Q): CA 56.027 56.027 55.630 0.397 RESID 58 (Q): CB 29.687 29.687 29.176 0.511 RESID 58 (Q): H 7.759 7.759 8.371 -0.612 RESID 59 (G): N 108.318 108.318 108.844 -0.526 RESID 59 (G): CA 46.136 46.136 44.195 1.941 RESID 59 (G): H 7.905 7.905 7.498 0.407 RESID 60 (R): N 118.325 118.325 120.496 -2.171 RESID 60 (R): HA 4.526 4.526 4.520 0.006 RESID 60 (R): CA 55.728 55.728 54.997 0.731 RESID 60 (R): CB 31.690 31.690 32.049 -0.359 RESID 60 (R): H 8.097 8.097 8.351 -0.254 RESID 61 (T): N 116.640 116.640 121.728 -5.088 RESID 61 (T): HA 4.782 4.782 4.509 0.273 RESID 61 (T): CA 63.339 63.339 61.653 1.686 RESID 61 (T): CB 68.819 68.819 68.571 0.248 RESID 61 (T): H 8.038 8.038 8.401 -0.363 RESID 62 (S): N 119.882 119.882 122.961 -3.079 RESID 62 (S): HA 4.899 4.899 4.811 0.088 RESID 62 (S): CA 56.263 56.263 56.191 0.072 RESID 62 (S): CB 63.827 63.827 63.544 0.283 RESID 62 (S): H 7.792 7.792 8.087 -0.295 RESID 63 (P): HA 4.299 4.299 4.221 0.078 RESID 63 (P): CA 65.816 65.816 65.600 0.216 RESID 63 (P): CB 32.217 32.217 31.807 0.410 RESID 64 (N): HA 4.547 4.547 4.537 0.010 RESID 64 (N): CA 56.195 56.195 55.388 0.807 RESID 64 (N): CB 38.070 38.070 37.550 0.520 RESID 65 (K): N 121.063 121.063 119.849 1.214 RESID 65 (K): HA 4.182 4.182 4.130 0.052 RESID 65 (K): CA 58.552 58.552 58.536 0.016 RESID 65 (K): CB 32.707 32.707 32.071 0.637 RESID 65 (K): H 7.762 7.762 8.053 -0.291 RESID 66 (L): N 119.082 119.082 117.873 1.209 RESID 66 (L): HA 4.063 4.063 4.336 -0.273 RESID 66 (L): CA 57.998 57.998 57.281 0.718 RESID 66 (L): CB 41.461 41.461 40.730 0.731 RESID 66 (L): H 7.934 7.934 7.495 0.439 RESID 67 (Q): N 119.220 119.220 114.744 4.476 RESID 67 (Q): HA 4.207 4.207 4.515 -0.308 RESID 67 (Q): CA 59.087 59.087 56.700 2.387 RESID 67 (Q): CB 28.215 28.215 29.240 -1.025 RESID 67 (Q): H 8.201 8.201 7.483 0.718 RESID 68 (A): N 121.749 121.749 120.988 0.761 RESID 68 (A): HA 4.179 4.179 4.461 -0.282 RESID 68 (A): CA 55.275 55.275 54.021 1.254 RESID 68 (A): CB 18.105 18.105 20.352 -2.247 RESID 68 (A): H 7.739 7.739 7.534 0.205 RESID 69 (L): N 120.591 120.591 118.805 1.786 RESID 69 (L): HA 3.995 3.995 3.854 0.141 RESID 69 (L): CA 57.974 57.974 57.422 0.552 RESID 69 (L): CB 41.338 41.338 41.254 0.084 RESID 69 (L): H 7.888 7.888 8.609 -0.721 RESID 70 (N): N 119.586 119.586 116.448 3.138 RESID 70 (N): HA 4.531 4.531 5.242 -0.711 RESID 70 (N): CA 57.020 57.020 55.835 1.185 RESID 70 (N): CB 38.848 38.848 38.261 0.586 RESID 70 (N): H 8.356 8.356 8.659 -0.303 RESID 71 (M): N 117.354 117.354 115.920 1.434 RESID 71 (M): HA 4.271 4.271 4.796 -0.525 RESID 71 (M): CA 59.088 59.088 57.635 1.453 RESID 71 (M): CB 32.746 32.746 33.416 -0.670 RESID 71 (M): H 8.207 8.207 7.776 0.431 RESID 72 (A): N 123.354 123.354 124.401 -1.047 RESID 72 (A): HA 4.074 4.074 3.962 0.112 RESID 72 (A): CA 55.127 55.127 55.212 -0.085 RESID 72 (A): CB 18.157 18.157 18.173 -0.016 RESID 72 (A): H 8.075 8.075 8.034 0.041 RESID 73 (F): N 120.968 120.968 117.043 3.925 RESID 73 (F): HA 4.518 4.518 4.237 0.281 RESID 73 (F): CA 59.432 59.432 59.389 0.043 RESID 73 (F): CB 39.597 39.597 38.012 1.585 RESID 73 (F): H 8.546 8.546 8.048 0.498 RESID 74 (A): N 119.865 119.865 123.067 -3.202 RESID 74 (A): HA 3.741 3.741 3.546 0.195 RESID 74 (A): CA 55.394 55.394 54.751 0.643 RESID 74 (A): CB 20.409 20.409 17.549 2.860 RESID 74 (A): H 8.593 8.593 7.341 1.252 RESID 75 (S): N 112.870 112.870 113.974 -1.104 RESID 75 (S): HA 3.581 3.581 3.995 -0.414 RESID 75 (S): CA 61.879 61.879 60.765 1.114 RESID 75 (S): CB 62.010 62.010 62.155 -0.145 RESID 75 (S): H 8.501 8.501 8.082 0.419 RESID 76 (S): N 118.492 118.492 117.718 0.774 RESID 76 (S): HA 4.301 4.301 4.239 0.062 RESID 76 (S): CA 62.748 62.748 61.067 1.681 RESID 76 (S): CB 63.013 63.013 62.900 0.113 RESID 76 (S): H 8.152 8.152 7.853 0.299 RESID 77 (M): N 120.358 120.358 120.708 -0.350 RESID 77 (M): HA 3.999 3.999 4.389 -0.390 RESID 77 (M): CA 60.024 60.024 58.861 1.163 RESID 77 (M): CB 34.657 34.657 32.715 1.942 RESID 77 (M): H 8.130 8.130 8.155 -0.025 RESID 78 (A): N 121.547 121.547 123.552 -2.005 RESID 78 (A): HA 3.926 3.926 4.000 -0.074 RESID 78 (A): CA 55.596 55.596 55.813 -0.217 RESID 78 (A): CB 20.399 20.399 17.953 2.446 RESID 78 (A): H 8.534 8.534 8.319 0.215 RESID 79 (E): N 116.654 116.654 118.254 -1.600 RESID 79 (E): HA 3.980 3.980 4.042 -0.062 RESID 79 (E): CA 59.402 59.402 59.192 0.210 RESID 79 (E): CB 29.823 29.823 29.201 0.622 RESID 79 (E): H 7.557 7.557 7.725 -0.168 RESID 80 (I): N 118.293 118.293 120.576 -2.283 RESID 80 (I): HA 3.958 3.958 3.954 0.004 RESID 80 (I): CA 63.785 63.785 64.891 -1.105 RESID 80 (I): CB 38.307 38.307 37.939 0.368 RESID 80 (I): H 7.239 7.239 7.395 -0.156 RESID 81 (A): N 121.511 121.511 123.182 -1.671 RESID 81 (A): HA 3.960 3.960 4.022 -0.062 RESID 81 (A): CA 54.738 54.738 54.463 0.275 RESID 81 (A): CB 17.957 17.957 18.893 -0.936 RESID 81 (A): H 8.595 8.595 8.358 0.237 RESID 82 (A): N 116.183 116.183 118.043 -1.860 RESID 82 (A): HA 4.288 4.288 4.462 -0.174 RESID 82 (A): CA 52.601 52.601 51.466 1.135 RESID 82 (A): CB 19.394 19.394 18.965 0.428 RESID 82 (A): H 8.001 8.001 7.786 0.215 RESID 83 (S): N 113.212 113.212 115.858 -2.646 RESID 83 (S): HA 4.319 4.319 4.367 -0.048 RESID 83 (S): CA 59.243 59.243 58.840 0.403 RESID 83 (S): CB 63.971 63.971 63.998 -0.027 RESID 83 (S): H 7.391 7.391 7.392 -0.001 RESID 84 (E): N 123.385 123.385 126.227 -2.842 RESID 84 (E): HA 4.431 4.431 4.257 0.174 RESID 84 (E): CA 56.656 56.656 56.907 -0.251 RESID 84 (E): CB 30.576 30.576 29.314 1.262 RESID 84 (E): H 8.421 8.421 8.640 -0.219 RESID 85 (E): N 121.674 121.674 124.109 -2.435 RESID 85 (E): HA 4.274 4.274 4.461 -0.187 RESID 85 (E): CA 57.127 57.127 55.513 1.614 RESID 85 (E): CB 30.191 30.191 32.407 -2.216 RESID 85 (E): H 8.407 8.407 8.069 0.338 RESID 86 (G): N 110.617 110.617 107.064 3.553 RESID 86 (G): CA 45.724 45.724 45.438 0.286 RESID 86 (G): H 8.564 8.564 8.540 0.024 RESID 87 (G): N 108.562 108.562 110.223 -1.661 RESID 87 (G): CA 45.466 45.466 44.358 1.108 RESID 87 (G): H 8.257 8.257 8.418 -0.161 RESID 88 (G): N 107.890 107.890 108.824 -0.934 RESID 88 (G): CA 44.884 44.884 44.991 -0.107 RESID 88 (G): H 8.100 8.100 8.026 0.074 RESID 89 (S): N 115.889 115.889 115.292 0.597 RESID 89 (S): HA 4.594 4.594 4.598 -0.004 RESID 89 (S): CA 57.382 57.382 56.585 0.797 RESID 89 (S): CB 65.271 65.271 64.997 0.274 RESID 89 (S): H 8.474 8.474 8.333 0.141 RESID 90 (L): N 124.688 124.688 120.876 3.812 RESID 90 (L): HA 4.124 4.124 4.120 0.004 RESID 90 (L): CA 58.560 58.560 57.430 1.130 RESID 90 (L): CB 41.418 41.418 41.526 -0.108 RESID 90 (L): H 8.867 8.867 8.579 0.288 RESID 91 (S): N 114.045 114.045 115.434 -1.389 RESID 91 (S): CA 61.331 61.331 61.940 -0.608 RESID 91 (S): CB 62.080 62.080 63.023 -0.942 RESID 91 (S): H 8.501 8.501 7.809 0.692 RESID 92 (T): N 121.036 121.036 118.080 2.956 RESID 92 (T): HA 4.006 4.006 4.292 -0.286 RESID 92 (T): CA 66.537 66.537 65.883 0.654 RESID 92 (T): CB 68.326 68.326 68.747 -0.421 RESID 92 (T): H 7.818 7.818 7.733 0.085 RESID 93 (K): N 120.426 120.426 122.574 -2.148 RESID 93 (K): HA 3.789 3.789 3.738 0.051 RESID 93 (K): CA 61.114 61.114 59.800 1.313 RESID 93 (K): CB 33.469 33.469 31.868 1.601 RESID 93 (K): H 8.146 8.146 7.496 0.650 RESID 94 (T): N 111.775 111.775 112.348 -0.573 RESID 94 (T): HA 3.933 3.933 4.063 -0.130 RESID 94 (T): CA 67.228 67.228 66.432 0.796 RESID 94 (T): CB 68.083 68.083 68.359 -0.275 RESID 94 (T): H 8.881 8.881 8.304 0.577 RESID 95 (S): N 119.066 119.066 118.928 0.138 RESID 95 (S): HA 4.397 4.397 4.115 0.282 RESID 95 (S): CA 62.060 62.060 62.283 -0.223 RESID 95 (S): CB 62.693 62.693 62.827 -0.134 RESID 95 (S): H 8.134 8.134 8.151 -0.017 RESID 96 (S): N 121.588 121.588 119.311 2.277 RESID 96 (S): HA 4.462 4.462 4.244 0.218 RESID 96 (S): CA 62.623 62.623 61.821 0.802 RESID 96 (S): CB 62.866 62.866 63.379 -0.513 RESID 96 (S): H 8.642 8.642 7.737 0.905 RESID 97 (I): N 122.467 122.467 123.111 -0.644 RESID 97 (I): HA 3.797 3.797 3.738 0.059 RESID 97 (I): CA 66.834 66.834 65.841 0.993 RESID 97 (I): CB 38.715 38.715 37.866 0.849 RESID 97 (I): H 8.482 8.482 8.412 0.070 RESID 98 (A): N 122.100 122.100 121.719 0.381 RESID 98 (A): HA 4.054 4.054 4.038 0.016 RESID 98 (A): CA 56.228 56.228 55.486 0.742 RESID 98 (A): CB 18.417 18.417 18.276 0.141 RESID 98 (A): H 8.437 8.437 8.426 0.011 RESID 99 (S): N 115.737 115.737 115.204 0.533 RESID 99 (S): HA 4.366 4.366 4.244 0.122 RESID 99 (S): CA 62.029 62.029 62.184 -0.156 RESID 99 (S): CB 63.230 63.230 63.060 0.170 RESID 99 (S): H 8.658 8.658 7.735 0.923 RESID 100 (A): N 124.292 124.292 125.358 -1.066 RESID 100 (A): HA 4.245 4.245 3.933 0.312 RESID 100 (A): CA 55.391 55.391 55.242 0.149 RESID 100 (A): CB 18.492 18.492 18.186 0.306 RESID 100 (A): H 8.976 8.976 8.406 0.570 RESID 101 (M): N 119.143 119.143 117.575 1.568 RESID 101 (M): HA 4.054 4.054 4.048 0.006 RESID 101 (M): CA 61.026 61.026 59.769 1.257 RESID 101 (M): CB 34.483 34.483 32.743 1.740 RESID 101 (M): H 9.063 9.063 8.100 0.963 RESID 102 (S): N 116.778 116.778 116.165 0.613 RESID 102 (S): HA 4.363 4.363 4.192 0.171 RESID 102 (S): CA 63.348 63.348 62.122 1.226 RESID 102 (S): CB 62.593 62.593 63.048 -0.455 RESID 102 (S): H 8.693 8.693 8.167 0.526 RESID 103 (N): N 117.982 117.982 119.250 -1.268 RESID 103 (N): HA 4.464 4.464 4.560 -0.096 RESID 103 (N): CA 56.662 56.662 55.875 0.787 RESID 103 (N): CB 38.517 38.517 38.634 -0.117 RESID 103 (N): H 8.108 8.108 8.253 -0.145 RESID 104 (A): N 122.272 122.272 122.715 -0.443 RESID 104 (A): HA 4.240 4.240 4.073 0.167 RESID 104 (A): CA 54.843 54.843 55.048 -0.205 RESID 104 (A): CB 18.233 18.233 18.412 -0.179 RESID 104 (A): H 7.892 7.892 8.118 -0.226 RESID 105 (F): N 119.096 119.096 117.887 1.209 RESID 105 (F): HA 4.400 4.400 4.671 -0.271 RESID 105 (F): CA 63.843 63.843 58.511 5.332 RESID 105 (F): CB 39.487 39.487 39.629 -0.142 RESID 105 (F): H 8.580 8.580 8.168 0.412 RESID 106 (L): N 121.540 121.540 118.609 2.931 RESID 106 (L): HA 3.736 3.736 4.131 -0.395 RESID 106 (L): CA 59.156 59.156 57.337 1.819 RESID 106 (L): CB 41.335 41.335 41.763 -0.428 RESID 106 (L): H 8.226 8.226 7.386 0.840 RESID 107 (Q): N 114.603 114.603 117.523 -2.920 RESID 107 (Q): HA 4.190 4.190 4.203 -0.013 RESID 107 (Q): CA 57.418 57.418 57.662 -0.244 RESID 107 (Q): CB 29.491 29.491 28.727 0.764 RESID 107 (Q): H 8.132 8.132 7.719 0.413 RESID 108 (T): N 108.290 108.290 110.357 -2.067 RESID 108 (T): HA 4.518 4.518 4.334 0.184 RESID 108 (T): CA 62.483 62.483 63.607 -1.124 RESID 108 (T): CB 70.390 70.390 69.166 1.224 RESID 108 (T): H 7.726 7.726 7.527 0.199 RESID 109 (T): N 113.407 113.407 112.895 0.512 RESID 109 (T): HA 4.586 4.586 4.289 0.297 RESID 109 (T): CA 62.325 62.325 61.898 0.427 RESID 109 (T): CB 70.696 70.696 69.768 0.928 RESID 109 (T): H 8.907 8.907 7.369 1.538 RESID 110 (G): N 109.267 109.267 110.429 -1.162 RESID 110 (G): CA 45.568 45.568 45.120 0.448 RESID 110 (G): H 8.361 8.361 7.856 0.505 RESID 111 (V): N 119.375 119.375 120.859 -1.484 RESID 111 (V): HA 4.255 4.255 4.233 0.022 RESID 111 (V): CA 60.882 60.882 61.135 -0.253 RESID 111 (V): CB 35.436 35.436 34.172 1.264 RESID 111 (V): H 7.784 7.784 7.548 0.236 RESID 112 (V): N 125.327 125.327 123.047 2.280 RESID 112 (V): HA 3.212 3.212 4.579 -1.367 RESID 112 (V): CA 64.479 64.479 60.521 3.958 RESID 112 (V): CB 32.696 32.696 34.265 -1.569 RESID 112 (V): H 8.747 8.747 8.214 0.533 RESID 113 (N): HA 4.502 4.502 4.801 -0.299 RESID 113 (N): CA 50.193 50.193 52.024 -1.831 RESID 113 (N): CB 37.122 37.122 38.619 -1.497 RESID 114 (Q): N 124.067 124.067 128.553 -4.486 RESID 114 (Q): HA 3.937 3.937 4.361 -0.424 RESID 114 (Q): CA 59.418 59.418 60.155 -0.737 RESID 114 (Q): CB 26.547 26.547 27.051 -0.504 RESID 114 (Q): H 8.394 8.394 8.812 -0.418 RESID 115 (P): HA 4.250 4.250 4.212 0.038 RESID 115 (P): CA 66.672 66.672 66.126 0.546 RESID 115 (P): CB 31.299 31.299 31.175 0.123 RESID 116 (F): N 117.820 117.820 119.185 -1.365 RESID 116 (F): HA 4.202 4.202 4.146 0.056 RESID 116 (F): CA 61.331 61.331 61.495 -0.163 RESID 116 (F): CB 39.519 39.519 39.084 0.435 RESID 116 (F): H 7.268 7.268 8.044 -0.776 RESID 117 (I): N 119.434 119.434 119.357 0.077 RESID 117 (I): HA 3.534 3.534 3.323 0.211 RESID 117 (I): CA 65.747 65.747 65.347 0.400 RESID 117 (I): CB 38.195 38.195 37.542 0.653 RESID 117 (I): H 7.641 7.641 8.021 -0.380 RESID 118 (N): N 119.834 119.834 118.804 1.030 RESID 118 (N): HA 4.313 4.313 4.426 -0.113 RESID 118 (N): CA 55.701 55.701 55.908 -0.207 RESID 118 (N): CB 37.521 37.521 37.882 -0.361 RESID 118 (N): H 8.985 8.985 8.572 0.413 RESID 119 (E): N 121.164 121.164 121.152 0.012 RESID 119 (E): HA 4.023 4.023 3.989 0.034 RESID 119 (E): CA 59.637 59.637 59.314 0.323 RESID 119 (E): CB 29.716 29.716 29.519 0.197 RESID 119 (E): H 8.090 8.090 8.321 -0.231 RESID 120 (I): N 117.906 117.906 118.702 -0.796 RESID 120 (I): HA 3.754 3.754 3.658 0.096 RESID 120 (I): CA 62.968 62.968 63.967 -0.999 RESID 120 (I): CB 35.814 35.814 36.771 -0.957 RESID 120 (I): H 8.025 8.025 8.449 -0.424 RESID 121 (T): N 112.720 112.720 112.638 0.082 RESID 121 (T): HA 3.767 3.767 3.967 -0.200 RESID 121 (T): CA 67.203 67.203 66.337 0.866 RESID 121 (T): CB 68.380 68.380 68.385 -0.005 RESID 121 (T): H 8.665 8.665 7.925 0.740 RESID 122 (Q): N 123.165 123.165 121.400 1.765 RESID 122 (Q): HA 4.088 4.088 4.069 0.019 RESID 122 (Q): CA 59.262 59.262 58.642 0.620 RESID 122 (Q): CB 28.161 28.161 27.866 0.295 RESID 122 (Q): H 8.128 8.128 7.214 0.914 RESID 123 (L): N 120.702 120.702 121.149 -0.447 RESID 123 (L): HA 3.923 3.923 3.526 0.397 RESID 123 (L): CA 58.118 58.118 58.488 -0.370 RESID 123 (L): CB 42.990 42.990 41.058 1.932 RESID 123 (L): H 8.173 8.173 8.264 -0.091 RESID 124 (V): N 118.840 118.840 118.735 0.105 RESID 124 (V): HA 3.615 3.615 3.737 -0.122 RESID 124 (V): CA 67.324 67.324 66.739 0.585 RESID 124 (V): CB 31.553 31.553 31.358 0.195 RESID 124 (V): H 8.742 8.742 8.396 0.346 RESID 125 (S): N 112.613 112.613 115.971 -3.358 RESID 125 (S): HA 4.050 4.050 4.166 -0.116 RESID 125 (S): CA 62.568 62.568 61.827 0.741 RESID 125 (S): CB 62.960 62.960 62.948 0.012 RESID 125 (S): H 7.883 7.883 7.627 0.256 RESID 126 (M): N 120.939 120.939 121.923 -0.984 RESID 126 (M): HA 4.052 4.052 4.098 -0.046 RESID 126 (M): CA 59.009 59.009 58.336 0.673 RESID 126 (M): CB 32.780 32.780 32.118 0.662 RESID 126 (M): H 8.091 8.091 8.347 -0.256 RESID 127 (F): N 118.732 118.732 118.789 -0.057 RESID 127 (F): HA 4.465 4.465 4.301 0.164 RESID 127 (F): CA 60.596 60.596 60.752 -0.156 RESID 127 (F): CB 38.911 38.911 37.928 0.983 RESID 127 (F): H 8.755 8.755 8.392 0.363 RESID 128 (A): N 121.647 121.647 120.909 0.738 RESID 128 (A): HA 4.217 4.217 4.124 0.093 RESID 128 (A): CA 54.504 54.504 54.165 0.339 RESID 128 (A): CB 19.557 19.557 18.995 0.562 RESID 128 (A): H 8.638 8.638 8.101 0.537 RESID 129 (Q): N 115.892 115.892 116.717 -0.825 RESID 129 (Q): HA 4.223 4.223 4.192 0.031 RESID 129 (Q): CA 57.240 57.240 56.798 0.442 RESID 129 (Q): CB 29.377 29.377 29.506 -0.129 RESID 129 (Q): H 7.789 7.789 7.835 -0.046 RESID 130 (A): N 122.349 122.349 120.884 1.465 RESID 130 (A): HA 4.271 4.271 4.128 0.143 RESID 130 (A): CA 53.907 53.907 52.521 1.386 RESID 130 (A): CB 18.985 18.985 17.199 1.786 RESID 130 (A): H 7.791 7.791 8.217 -0.426 RESID 131 (G): N 106.497 106.497 104.602 1.895 RESID 131 (G): CA 45.772 45.772 45.858 -0.086 RESID 131 (G): H 8.157 8.157 8.859 -0.702 RESID 132 (M): N 119.229 119.229 115.467 3.762 RESID 132 (M): HA 4.473 4.473 4.385 0.088 RESID 132 (M): CA 55.973 55.973 56.099 -0.126 RESID 132 (M): CB 33.129 33.129 32.573 0.556 RESID 132 (M): H 7.929 7.929 7.498 0.431 RESID 133 (N): N 118.982 118.982 120.569 -1.587 RESID 133 (N): HA 4.741 4.741 4.718 0.023 RESID 133 (N): CA 53.368 53.368 53.587 -0.219 RESID 133 (N): CB 39.349 39.349 38.796 0.553 RESID 133 (N): H 8.334 8.334 7.676 0.658 RESID 134 (D): N 120.983 120.983 126.879 -5.896 RESID 134 (D): HA 4.643 4.643 4.854 -0.211 RESID 134 (D): CA 54.507 54.507 53.684 0.823 RESID 134 (D): CB 41.283 41.283 40.448 0.835 RESID 134 (D): H 8.282 8.282 8.544 -0.263 RESID 135 (V): N 119.922 119.922 118.474 1.448 RESID 135 (V): HA 4.197 4.197 4.426 -0.229 RESID 135 (V): CA 62.327 62.327 62.808 -0.481 RESID 135 (V): CB 32.714 32.714 32.486 0.228 RESID 135 (V): H 8.080 8.080 8.008 0.072 RESID 136 (S): N 119.994 119.994 117.791 2.203 RESID 136 (S): HA 4.459 4.459 4.464 -0.005 RESID 136 (S): CA 58.412 58.412 59.288 -0.876 RESID 136 (S): CB 64.068 64.068 62.906 1.162 RESID 136 (S): H 8.397 8.397 8.583 -0.186 N HA C CA CB H RESID 4 (N): 5.462 ----- ----- 0.965 ----- 0.196 RESID 6 (H): ----- 0.119 ----- -0.171 1.099 ----- RESID 7 (T): -5.345 -0.136 ----- 0.622 -0.162 -0.072 RESID 8 (T): 2.994 -0.101 ----- 0.765 -0.433 0.175 RESID 9 (P): ----- 0.196 ----- -0.415 0.426 ----- RESID 10 (W): -3.086 0.220 ----- -1.550 2.437 -0.553 RESID 11 (T): -9.264 -0.324 ----- -0.128 0.457 -0.212 RESID 12 (N): -0.964 0.018 ----- 0.263 0.911 -0.181 RESID 13 (P): ----- -0.149 ----- -0.084 0.365 ----- RESID 14 (G): 3.038 ----- ----- 0.053 ----- -0.616 RESID 15 (L): 1.251 0.249 ----- 0.294 -0.084 0.352 RESID 16 (A): -0.999 -0.188 ----- 0.966 1.178 -0.289 RESID 17 (E): -2.561 -0.135 ----- 0.161 0.525 -0.065 RESID 18 (N): 0.177 0.078 ----- -0.274 -0.420 -0.293 RESID 19 (F): -0.365 -0.318 ----- 0.328 0.308 0.635 RESID 20 (M): 0.199 0.438 ----- 0.126 0.673 0.416 RESID 21 (N): -0.121 0.024 ----- -0.498 -0.840 -0.328 RESID 22 (S): 0.259 -0.015 ----- 0.183 -0.114 -0.263 RESID 23 (F): 0.827 -0.091 ----- -0.889 -0.082 0.999 RESID 24 (M): -0.023 0.287 ----- -3.164 -1.486 -0.429 RESID 25 (Q): 1.435 -0.067 ----- 0.993 -0.281 -0.104 RESID 26 (G): -0.217 ----- ----- 0.568 ----- 0.260 RESID 27 (L): 0.359 -0.147 ----- 0.582 0.865 0.160 RESID 28 (S): -3.335 -0.064 ----- 0.538 0.625 -0.107 RESID 29 (S): -0.564 0.302 ----- -0.771 0.571 -0.171 RESID 30 (M): 0.030 0.104 ----- 0.526 -0.105 0.205 RESID 31 (P): ----- 0.206 ----- -0.367 0.205 ----- RESID 32 (G): -0.342 ----- ----- 0.404 ----- -0.192 RESID 33 (F): -7.426 0.439 ----- -1.380 2.190 0.226 RESID 34 (T): -4.554 -0.039 ----- 0.424 0.370 0.684 RESID 35 (A): -3.306 0.043 ----- 0.433 -0.313 0.287 RESID 36 (S): 0.128 0.122 ----- 0.163 -0.490 -0.167 RESID 37 (Q): 0.913 -0.029 ----- 0.522 0.426 0.008 RESID 38 (L): -1.243 -0.135 ----- 0.627 -0.364 -0.081 RESID 39 (D): 1.629 0.153 ----- -0.669 -0.396 -0.144 RESID 40 (D): 3.427 0.039 ----- 1.521 -0.583 0.464 RESID 41 (M): 2.330 0.084 ----- -0.034 0.237 0.393 RESID 42 (S): 1.681 0.025 ----- 0.287 0.213 0.016 RESID 43 (T): -0.138 -0.058 ----- -0.554 -0.014 0.480 RESID 44 (I): 1.091 0.277 ----- -0.946 0.469 -0.333 RESID 45 (A): 5.387 -0.035 ----- 1.319 0.410 0.533 RESID 46 (Q): 1.521 -0.207 ----- 1.301 -1.014 0.833 RESID 47 (S): -1.284 -0.540 ----- 1.300 -0.408 -0.581 RESID 48 (M): -1.424 -0.038 ----- -0.187 -0.720 0.142 RESID 49 (V): 0.033 -0.237 ----- 1.362 0.294 -0.305 RESID 50 (Q): -0.916 -0.074 ----- 0.107 -0.241 0.292 RESID 51 (S): 1.021 0.052 ----- 0.037 0.308 0.262 RESID 52 (I): 0.729 -0.065 ----- -0.489 0.396 0.498 RESID 53 (Q): 0.612 -0.090 ----- 0.682 -0.571 0.042 RESID 54 (S): 1.049 -0.160 ----- 0.369 -0.910 0.550 RESID 55 (L): -1.538 -0.033 ----- 0.183 0.530 -0.420 RESID 56 (A): 3.056 -0.069 ----- 1.025 -0.642 -0.082 RESID 57 (A): 0.375 -0.190 ----- 0.586 -1.239 0.506 RESID 58 (Q): -3.563 -0.150 ----- 0.397 0.511 -0.612 RESID 59 (G): -0.526 ----- ----- 1.941 ----- 0.407 RESID 60 (R): -2.171 0.006 ----- 0.731 -0.359 -0.254 RESID 61 (T): -5.088 0.273 ----- 1.686 0.248 -0.363 RESID 62 (S): -3.079 0.088 ----- 0.072 0.283 -0.295 RESID 63 (P): ----- 0.078 ----- 0.216 0.410 ----- RESID 64 (N): ----- 0.010 ----- 0.807 0.520 ----- RESID 65 (K): 1.214 0.052 ----- 0.016 0.637 -0.291 RESID 66 (L): 1.209 -0.273 ----- 0.718 0.731 0.439 RESID 67 (Q): 4.476 -0.308 ----- 2.387 -1.025 0.718 RESID 68 (A): 0.761 -0.282 ----- 1.254 -2.247 0.205 RESID 69 (L): 1.786 0.141 ----- 0.552 0.084 -0.721 RESID 70 (N): 3.138 -0.711 ----- 1.185 0.586 -0.303 RESID 71 (M): 1.434 -0.525 ----- 1.453 -0.670 0.431 RESID 72 (A): -1.047 0.112 ----- -0.085 -0.016 0.041 RESID 73 (F): 3.925 0.281 ----- 0.043 1.585 0.498 RESID 74 (A): -3.202 0.195 ----- 0.643 2.860 1.252 RESID 75 (S): -1.104 -0.414 ----- 1.114 -0.145 0.419 RESID 76 (S): 0.774 0.062 ----- 1.681 0.113 0.299 RESID 77 (M): -0.350 -0.390 ----- 1.163 1.942 -0.025 RESID 78 (A): -2.005 -0.074 ----- -0.217 2.446 0.215 RESID 79 (E): -1.600 -0.062 ----- 0.210 0.622 -0.168 RESID 80 (I): -2.283 0.004 ----- -1.105 0.368 -0.156 RESID 81 (A): -1.671 -0.062 ----- 0.275 -0.936 0.237 RESID 82 (A): -1.860 -0.174 ----- 1.135 0.428 0.215 RESID 83 (S): -2.646 -0.048 ----- 0.403 -0.027 -0.001 RESID 84 (E): -2.842 0.174 ----- -0.251 1.262 -0.219 RESID 85 (E): -2.435 -0.187 ----- 1.614 -2.216 0.338 RESID 86 (G): 3.553 ----- ----- 0.286 ----- 0.024 RESID 87 (G): -1.661 ----- ----- 1.108 ----- -0.161 RESID 88 (G): -0.934 ----- ----- -0.107 ----- 0.074 RESID 89 (S): 0.597 -0.004 ----- 0.797 0.274 0.141 RESID 90 (L): 3.812 0.004 ----- 1.130 -0.108 0.288 RESID 91 (S): -1.389 ----- ----- -0.608 -0.942 0.692 RESID 92 (T): 2.956 -0.286 ----- 0.654 -0.421 0.085 RESID 93 (K): -2.148 0.051 ----- 1.313 1.601 0.650 RESID 94 (T): -0.573 -0.130 ----- 0.796 -0.275 0.577 RESID 95 (S): 0.138 0.282 ----- -0.223 -0.134 -0.017 RESID 96 (S): 2.277 0.218 ----- 0.802 -0.513 0.905 RESID 97 (I): -0.644 0.059 ----- 0.993 0.849 0.070 RESID 98 (A): 0.381 0.016 ----- 0.742 0.141 0.011 RESID 99 (S): 0.533 0.122 ----- -0.156 0.170 0.923 RESID 100 (A): -1.066 0.312 ----- 0.149 0.306 0.570 RESID 101 (M): 1.568 0.006 ----- 1.257 1.740 0.963 RESID 102 (S): 0.613 0.171 ----- 1.226 -0.455 0.526 RESID 103 (N): -1.268 -0.096 ----- 0.787 -0.117 -0.145 RESID 104 (A): -0.443 0.167 ----- -0.205 -0.179 -0.226 RESID 105 (F): 1.209 -0.271 ----- 5.332 -0.142 0.412 RESID 106 (L): 2.931 -0.395 ----- 1.819 -0.428 0.840 RESID 107 (Q): -2.920 -0.013 ----- -0.244 0.764 0.413 RESID 108 (T): -2.067 0.184 ----- -1.124 1.224 0.199 RESID 109 (T): 0.512 0.297 ----- 0.427 0.928 1.538 RESID 110 (G): -1.162 ----- ----- 0.448 ----- 0.505 RESID 111 (V): -1.484 0.022 ----- -0.253 1.264 0.236 RESID 112 (V): 2.280 -1.367 ----- 3.958 -1.569 0.533 RESID 113 (N): ----- -0.299 ----- -1.831 -1.497 ----- RESID 114 (Q): -4.486 -0.424 ----- -0.737 -0.504 -0.418 RESID 115 (P): ----- 0.038 ----- 0.546 0.123 ----- RESID 116 (F): -1.365 0.056 ----- -0.163 0.435 -0.776 RESID 117 (I): 0.077 0.211 ----- 0.400 0.653 -0.380 RESID 118 (N): 1.030 -0.113 ----- -0.207 -0.361 0.413 RESID 119 (E): 0.012 0.034 ----- 0.323 0.197 -0.231 RESID 120 (I): -0.796 0.096 ----- -0.999 -0.957 -0.424 RESID 121 (T): 0.082 -0.200 ----- 0.866 -0.005 0.740 RESID 122 (Q): 1.765 0.019 ----- 0.620 0.295 0.914 RESID 123 (L): -0.447 0.397 ----- -0.370 1.932 -0.091 RESID 124 (V): 0.105 -0.122 ----- 0.585 0.195 0.346 RESID 125 (S): -3.358 -0.116 ----- 0.741 0.012 0.256 RESID 126 (M): -0.984 -0.046 ----- 0.673 0.662 -0.256 RESID 127 (F): -0.057 0.164 ----- -0.156 0.983 0.363 RESID 128 (A): 0.738 0.093 ----- 0.339 0.562 0.537 RESID 129 (Q): -0.825 0.031 ----- 0.442 -0.129 -0.046 RESID 130 (A): 1.465 0.143 ----- 1.386 1.786 -0.426 RESID 131 (G): 1.895 ----- ----- -0.086 ----- -0.702 RESID 132 (M): 3.762 0.088 ----- -0.126 0.556 0.431 RESID 133 (N): -1.587 0.023 ----- -0.219 0.553 0.658 RESID 134 (D): -5.896 -0.211 ----- 0.823 0.835 -0.263 RESID 135 (V): 1.448 -0.229 ----- -0.481 0.228 0.072 RESID 136 (S): 2.203 -0.005 ----- -0.876 1.162 -0.186 DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 124 Average Difference: 0.213 +/- 2.402 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 139 Average Difference: -0.001 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 133 Average Difference: -0.387 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 122 Average Difference: -0.199 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 124 Average Difference: -0.138 +/- 0.435 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.645 0.625 RESID 4 (N): N 124.122 124.122 123.489 0.633 RESID 4 (N): CA 54.827 54.827 52.320 2.507 RESID 4 (N): H 7.979 7.979 8.502 -0.523 RESID 6 (H): HA 4.692 4.692 4.908 -0.216 RESID 6 (H): CA 56.068 56.068 55.372 0.696 RESID 6 (H): CB 31.102 31.102 30.210 0.892 RESID 7 (T): N 115.462 115.462 115.495 -0.033 RESID 7 (T): HA 4.312 4.312 4.134 0.178 RESID 7 (T): CA 62.316 62.316 63.941 -1.625 RESID 7 (T): CB 69.849 69.849 69.049 0.800 RESID 7 (T): H 8.132 8.132 7.761 0.371 RESID 8 (T): N 115.752 115.752 109.558 6.194 RESID 8 (T): HA 4.164 4.164 4.067 0.097 RESID 8 (T): CA 58.419 58.419 58.492 -0.074 RESID 8 (T): CB 69.385 69.385 69.912 -0.527 RESID 8 (T): H 7.981 7.981 7.265 0.716 RESID 9 (P): HA 3.952 3.952 3.835 0.117 RESID 9 (P): CA 63.035 63.035 62.926 0.109 RESID 9 (P): CB 30.659 30.659 30.001 0.658 RESID 10 (W): N 111.703 111.703 114.707 -3.004 RESID 10 (W): HA 4.896 4.896 4.695 0.201 RESID 10 (W): CA 54.469 54.469 55.824 -1.355 RESID 10 (W): CB 31.246 31.246 29.040 2.206 RESID 10 (W): H 6.710 6.710 7.071 -0.361 RESID 11 (T): N 106.459 106.459 110.996 -4.537 RESID 11 (T): HA 3.893 3.893 4.211 -0.318 RESID 11 (T): CA 64.050 64.050 63.624 0.426 RESID 11 (T): CB 69.312 69.312 68.938 0.374 RESID 11 (T): H 7.197 7.197 7.347 -0.150 RESID 12 (N): N 116.465 116.465 119.411 -2.946 RESID 12 (N): HA 5.108 5.108 5.124 -0.016 RESID 12 (N): CA 51.325 51.325 50.352 0.973 RESID 12 (N): CB 40.629 40.629 40.438 0.191 RESID 12 (N): H 7.285 7.285 7.506 -0.221 RESID 13 (P): HA 4.199 4.199 4.363 -0.164 RESID 13 (P): CA 65.511 65.511 65.661 -0.150 RESID 13 (P): CB 32.552 32.552 32.101 0.451 RESID 14 (G): N 109.155 109.155 105.171 3.984 RESID 14 (G): CA 47.154 47.154 47.021 0.133 RESID 14 (G): H 8.364 8.364 8.167 0.197 RESID 15 (L): N 124.654 124.654 123.039 1.615 RESID 15 (L): HA 4.337 4.337 4.106 0.231 RESID 15 (L): CA 57.547 57.547 57.152 0.395 RESID 15 (L): CB 41.670 41.670 41.888 -0.218 RESID 15 (L): H 7.910 7.910 7.620 0.290 RESID 16 (A): N 121.271 121.271 122.796 -1.525 RESID 16 (A): HA 4.004 4.004 4.095 -0.091 RESID 16 (A): CA 56.430 56.430 55.364 1.066 RESID 16 (A): CB 19.453 19.453 18.349 1.104 RESID 16 (A): H 8.440 8.440 8.572 -0.132 RESID 17 (E): N 117.125 117.125 119.285 -2.160 RESID 17 (E): HA 3.961 3.961 3.967 -0.006 RESID 17 (E): CA 59.613 59.613 60.004 -0.391 RESID 17 (E): CB 30.002 30.002 29.770 0.232 RESID 17 (E): H 7.971 7.971 8.466 -0.495 RESID 18 (N): N 118.526 118.526 118.174 0.352 RESID 18 (N): HA 4.543 4.543 4.503 0.040 RESID 18 (N): CA 56.296 56.296 56.841 -0.545 RESID 18 (N): CB 38.322 38.322 38.721 -0.399 RESID 18 (N): H 8.071 8.071 7.849 0.222 RESID 19 (F): N 122.197 122.197 123.037 -0.840 RESID 19 (F): HA 3.875 3.875 4.231 -0.356 RESID 19 (F): CA 62.300 62.300 62.022 0.278 RESID 19 (F): CB 39.499 39.499 39.181 0.318 RESID 19 (F): H 9.658 9.658 9.094 0.564 RESID 20 (M): N 118.488 118.488 118.116 0.372 RESID 20 (M): HA 4.432 4.432 4.001 0.431 RESID 20 (M): CA 57.732 57.732 57.863 -0.131 RESID 20 (M): CB 31.999 31.999 31.371 0.628 RESID 20 (M): H 8.874 8.874 8.619 0.255 RESID 21 (N): N 118.434 118.434 118.220 0.214 RESID 21 (N): HA 4.539 4.539 4.448 0.091 RESID 21 (N): CA 56.268 56.268 56.127 0.141 RESID 21 (N): CB 37.986 37.986 38.516 -0.530 RESID 21 (N): H 8.468 8.468 8.458 0.010 RESID 22 (S): N 116.181 116.181 116.710 -0.529 RESID 22 (S): HA 4.193 4.193 4.220 -0.027 RESID 22 (S): CA 62.195 62.195 61.815 0.380 RESID 22 (S): CB 62.997 62.997 63.279 -0.282 RESID 22 (S): H 7.936 7.936 7.703 0.233 RESID 23 (F): N 125.045 125.045 124.501 0.544 RESID 23 (F): HA 4.014 4.014 4.071 -0.057 RESID 23 (F): CA 60.463 60.463 60.706 -0.243 RESID 23 (F): CB 38.969 38.969 38.766 0.204 RESID 23 (F): H 9.054 9.054 8.264 0.790 RESID 24 (M): N 117.336 117.336 116.333 1.003 RESID 24 (M): HA 4.029 4.029 3.473 0.556 RESID 24 (M): CA 56.117 56.117 59.046 -2.929 RESID 24 (M): CB 30.378 30.378 31.781 -1.403 RESID 24 (M): H 8.314 8.314 8.634 -0.320 RESID 25 (Q): N 120.286 120.286 118.525 1.761 RESID 25 (Q): HA 3.982 3.982 4.090 -0.108 RESID 25 (Q): CA 59.206 59.206 58.311 0.895 RESID 25 (Q): CB 28.304 28.304 28.172 0.132 RESID 25 (Q): H 8.044 8.044 7.649 0.396 RESID 26 (G): N 107.817 107.817 107.680 0.137 RESID 26 (G): CA 47.018 47.018 46.329 0.689 RESID 26 (G): H 8.101 8.101 7.983 0.118 RESID 27 (L): N 122.926 122.926 122.537 0.389 RESID 27 (L): HA 3.786 3.786 3.999 -0.213 RESID 27 (L): CA 57.394 57.394 57.000 0.394 RESID 27 (L): CB 42.108 42.108 41.583 0.525 RESID 27 (L): H 8.391 8.391 8.191 0.200 RESID 28 (S): N 109.497 109.497 112.650 -3.153 RESID 28 (S): HA 4.150 4.150 4.182 -0.032 RESID 28 (S): CA 61.223 61.223 60.856 0.367 RESID 28 (S): CB 63.390 63.390 62.928 0.462 RESID 28 (S): H 7.519 7.519 7.682 -0.163 RESID 29 (S): N 114.590 114.590 114.359 0.231 RESID 29 (S): HA 4.739 4.739 4.461 0.278 RESID 29 (S): CA 58.035 58.035 58.786 -0.751 RESID 29 (S): CB 64.626 64.626 63.789 0.837 RESID 29 (S): H 7.451 7.451 7.417 0.034 RESID 30 (M): N 122.408 122.408 122.495 -0.087 RESID 30 (M): HA 4.946 4.946 4.800 0.146 RESID 30 (M): CA 53.633 53.633 53.225 0.408 RESID 30 (M): CB 32.300 32.300 32.603 -0.303 RESID 30 (M): H 7.659 7.659 7.571 0.088 RESID 31 (P): HA 4.668 4.668 4.529 0.139 RESID 31 (P): CA 62.950 62.950 63.038 -0.088 RESID 31 (P): CB 32.812 32.812 32.637 0.175 RESID 32 (G): N 106.245 106.245 107.276 -1.031 RESID 32 (G): CA 45.791 45.791 44.925 0.867 RESID 32 (G): H 8.407 8.407 8.879 -0.472 RESID 33 (F): N 116.330 116.330 121.321 -4.991 RESID 33 (F): HA 5.157 5.157 5.042 0.115 RESID 33 (F): CA 56.933 56.933 56.806 0.127 RESID 33 (F): CB 42.112 42.112 42.377 -0.265 RESID 33 (F): H 7.865 7.865 7.408 0.457 RESID 34 (T): N 113.680 113.680 114.497 -0.817 RESID 34 (T): HA 4.544 4.544 4.667 -0.123 RESID 34 (T): CA 60.409 60.409 59.818 0.591 RESID 34 (T): CB 70.714 70.714 71.058 -0.344 RESID 34 (T): H 8.895 8.895 8.167 0.728 RESID 35 (A): N 123.074 123.074 124.983 -1.909 RESID 35 (A): HA 4.085 4.085 4.069 0.016 RESID 35 (A): CA 55.897 55.897 54.999 0.898 RESID 35 (A): CB 18.168 18.168 18.341 -0.173 RESID 35 (A): H 8.880 8.880 8.701 0.179 RESID 36 (S): N 112.915 112.915 113.121 -0.206 RESID 36 (S): HA 4.273 4.273 4.098 0.175 RESID 36 (S): CA 61.473 61.473 61.565 -0.092 RESID 36 (S): CB 62.441 62.441 62.891 -0.450 RESID 36 (S): H 8.413 8.413 8.543 -0.130 RESID 37 (Q): N 121.627 121.627 120.835 0.792 RESID 37 (Q): HA 4.276 4.276 4.307 -0.031 RESID 37 (Q): CA 58.708 58.708 58.349 0.359 RESID 37 (Q): CB 29.193 29.193 29.285 -0.092 RESID 37 (Q): H 7.639 7.639 8.088 -0.449 RESID 38 (L): N 119.757 119.757 120.234 -0.477 RESID 38 (L): HA 3.827 3.827 3.988 -0.161 RESID 38 (L): CA 57.999 57.999 56.584 1.415 RESID 38 (L): CB 41.026 41.026 40.200 0.826 RESID 38 (L): H 8.351 8.351 8.140 0.211 RESID 39 (D): N 122.097 122.097 120.270 1.827 RESID 39 (D): HA 4.436 4.436 4.238 0.198 RESID 39 (D): CA 57.780 57.780 58.469 -0.689 RESID 39 (D): CB 40.372 40.372 40.783 -0.411 RESID 39 (D): H 7.962 7.962 8.272 -0.310 RESID 40 (D): N 122.033 122.033 119.811 2.222 RESID 40 (D): HA 4.490 4.490 4.537 -0.047 RESID 40 (D): CA 57.890 57.890 56.420 1.470 RESID 40 (D): CB 40.260 40.260 40.981 -0.721 RESID 40 (D): H 8.052 8.052 7.653 0.399 RESID 41 (M): N 121.130 121.130 119.577 1.553 RESID 41 (M): HA 4.191 4.191 3.985 0.206 RESID 41 (M): CA 57.798 57.798 59.896 -2.098 RESID 41 (M): CB 31.529 31.529 32.280 -0.751 RESID 41 (M): H 8.708 8.708 7.685 1.023 RESID 42 (S): N 116.303 116.303 115.144 1.159 RESID 42 (S): HA 4.301 4.301 4.136 0.165 RESID 42 (S): CA 62.145 62.145 61.901 0.244 RESID 42 (S): CB 62.835 62.835 62.929 -0.094 RESID 42 (S): H 8.364 8.364 8.440 -0.076 RESID 43 (T): N 119.136 119.136 119.243 -0.107 RESID 43 (T): HA 4.051 4.051 4.063 -0.012 RESID 43 (T): CA 66.673 66.673 67.165 -0.492 RESID 43 (T): CB 68.635 68.635 68.666 -0.031 RESID 43 (T): H 7.944 7.944 7.450 0.494 RESID 44 (I): N 122.789 122.789 122.036 0.753 RESID 44 (I): HA 3.948 3.948 3.597 0.351 RESID 44 (I): CA 64.647 64.647 65.846 -1.199 RESID 44 (I): CB 38.047 38.047 37.485 0.562 RESID 44 (I): H 7.856 7.856 8.422 -0.566 RESID 45 (A): N 124.903 124.903 122.141 2.762 RESID 45 (A): HA 4.134 4.134 4.106 0.028 RESID 45 (A): CA 56.079 56.079 55.214 0.865 RESID 45 (A): CB 18.978 18.978 18.531 0.447 RESID 45 (A): H 8.868 8.868 8.539 0.329 RESID 46 (Q): N 116.435 116.435 117.439 -1.004 RESID 46 (Q): HA 4.064 4.064 4.066 -0.002 RESID 46 (Q): CA 58.973 58.973 58.610 0.363 RESID 46 (Q): CB 28.320 28.320 28.271 0.049 RESID 46 (Q): H 8.253 8.253 8.421 -0.168 RESID 47 (S): N 116.211 116.211 115.886 0.325 RESID 47 (S): HA 4.249 4.249 4.389 -0.140 RESID 47 (S): CA 61.766 61.766 60.233 1.533 RESID 47 (S): CB 62.874 62.874 63.184 -0.310 RESID 47 (S): H 8.242 8.242 8.084 0.158 RESID 48 (M): N 122.179 122.179 123.601 -1.422 RESID 48 (M): HA 4.109 4.109 4.144 -0.035 RESID 48 (M): CA 57.695 57.695 57.866 -0.171 RESID 48 (M): CB 31.370 31.370 31.927 -0.556 RESID 48 (M): H 8.198 8.198 8.351 -0.153 RESID 49 (V): N 118.918 118.918 118.170 0.748 RESID 49 (V): HA 3.279 3.279 3.644 -0.365 RESID 49 (V): CA 67.937 67.937 66.743 1.194 RESID 49 (V): CB 31.553 31.553 30.693 0.860 RESID 49 (V): H 7.791 7.791 7.776 0.015 RESID 50 (Q): N 118.407 118.407 118.463 -0.056 RESID 50 (Q): HA 4.092 4.092 4.013 0.079 RESID 50 (Q): CA 59.126 59.126 58.195 0.931 RESID 50 (Q): CB 28.203 28.203 27.706 0.497 RESID 50 (Q): H 8.206 8.206 7.812 0.394 RESID 51 (S): N 117.680 117.680 116.356 1.324 RESID 51 (S): HA 4.209 4.209 4.186 0.023 RESID 51 (S): CA 62.766 62.766 62.151 0.615 RESID 51 (S): CB 63.014 63.014 62.737 0.277 RESID 51 (S): H 8.394 8.394 7.931 0.463 RESID 52 (I): N 123.233 123.233 121.581 1.652 RESID 52 (I): HA 3.563 3.563 3.722 -0.159 RESID 52 (I): CA 64.881 64.881 64.487 0.394 RESID 52 (I): CB 37.871 37.871 37.452 0.419 RESID 52 (I): H 8.135 8.135 7.228 0.907 RESID 53 (Q): N 119.911 119.911 120.354 -0.443 RESID 53 (Q): HA 3.925 3.925 3.999 -0.074 RESID 53 (Q): CA 59.571 59.571 59.161 0.410 RESID 53 (Q): CB 27.933 27.933 28.302 -0.369 RESID 53 (Q): H 8.600 8.600 8.422 0.178 RESID 54 (S): N 115.414 115.414 114.320 1.094 RESID 54 (S): HA 4.308 4.308 4.258 0.050 RESID 54 (S): CA 61.468 61.468 60.553 0.915 RESID 54 (S): CB 62.950 62.950 63.220 -0.270 RESID 54 (S): H 8.304 8.304 7.933 0.371 RESID 55 (L): N 121.576 121.576 122.050 -0.474 RESID 55 (L): HA 4.065 4.065 4.187 -0.122 RESID 55 (L): CA 57.713 57.713 57.399 0.314 RESID 55 (L): CB 42.353 42.353 42.176 0.177 RESID 55 (L): H 7.881 7.881 7.338 0.543 RESID 56 (A): N 121.244 121.244 119.750 1.494 RESID 56 (A): HA 4.232 4.232 4.393 -0.161 RESID 56 (A): CA 54.401 54.401 53.362 1.039 RESID 56 (A): CB 18.262 18.262 18.433 -0.171 RESID 56 (A): H 8.007 8.007 8.487 -0.480 RESID 57 (A): N 121.370 121.370 120.793 0.577 RESID 57 (A): HA 4.213 4.213 4.069 0.144 RESID 57 (A): CA 54.516 54.516 54.284 0.232 RESID 57 (A): CB 18.540 18.540 18.843 -0.303 RESID 57 (A): H 8.026 8.026 7.819 0.207 RESID 58 (Q): N 114.464 114.464 115.850 -1.386 RESID 58 (Q): HA 4.344 4.344 4.354 -0.010 RESID 58 (Q): CA 56.027 56.027 55.225 0.802 RESID 58 (Q): CB 29.687 29.687 29.451 0.236 RESID 58 (Q): H 7.759 7.759 7.734 0.025 RESID 59 (G): N 108.318 108.318 109.438 -1.120 RESID 59 (G): CA 46.136 46.136 44.656 1.480 RESID 59 (G): H 7.905 7.905 7.769 0.136 RESID 60 (R): N 118.325 118.325 122.089 -3.764 RESID 60 (R): HA 4.526 4.526 4.689 -0.163 RESID 60 (R): CA 55.728 55.728 55.875 -0.147 RESID 60 (R): CB 31.690 31.690 30.764 0.926 RESID 60 (R): H 8.097 8.097 8.150 -0.053 RESID 61 (T): N 116.640 116.640 114.491 2.149 RESID 61 (T): HA 4.782 4.782 4.410 0.372 RESID 61 (T): CA 63.339 63.339 62.178 1.161 RESID 61 (T): CB 68.819 68.819 69.838 -1.019 RESID 61 (T): H 8.038 8.038 8.435 -0.397 RESID 62 (S): N 119.882 119.882 115.984 3.898 RESID 62 (S): HA 4.899 4.899 4.348 0.551 RESID 62 (S): CA 56.263 56.263 58.614 -2.351 RESID 62 (S): CB 63.827 63.827 62.631 1.196 RESID 62 (S): H 7.792 7.792 7.885 -0.093 RESID 63 (P): HA 4.299 4.299 4.135 0.164 RESID 63 (P): CA 65.816 65.816 65.444 0.372 RESID 63 (P): CB 32.217 32.217 31.930 0.287 RESID 64 (N): HA 4.547 4.547 4.555 -0.008 RESID 64 (N): CA 56.195 56.195 55.575 0.619 RESID 64 (N): CB 38.070 38.070 37.876 0.194 RESID 65 (K): N 121.063 121.063 118.636 2.427 RESID 65 (K): HA 4.182 4.182 4.195 -0.013 RESID 65 (K): CA 58.552 58.552 58.400 0.152 RESID 65 (K): CB 32.707 32.707 32.678 0.029 RESID 65 (K): H 7.762 7.762 8.007 -0.245 RESID 66 (L): N 119.082 119.082 118.509 0.573 RESID 66 (L): HA 4.063 4.063 4.304 -0.241 RESID 66 (L): CA 57.998 57.998 56.272 1.726 RESID 66 (L): CB 41.461 41.461 40.554 0.907 RESID 66 (L): H 7.934 7.934 7.755 0.179 RESID 67 (Q): N 119.220 119.220 116.229 2.991 RESID 67 (Q): HA 4.207 4.207 4.337 -0.130 RESID 67 (Q): CA 59.087 59.087 57.469 1.617 RESID 67 (Q): CB 28.215 28.215 28.682 -0.467 RESID 67 (Q): H 8.201 8.201 8.026 0.175 RESID 68 (A): N 121.749 121.749 121.512 0.237 RESID 68 (A): HA 4.179 4.179 4.439 -0.260 RESID 68 (A): CA 55.275 55.275 53.785 1.490 RESID 68 (A): CB 18.105 18.105 20.572 -2.467 RESID 68 (A): H 7.739 7.739 7.826 -0.087 RESID 69 (L): N 120.591 120.591 119.985 0.606 RESID 69 (L): HA 3.995 3.995 3.855 0.140 RESID 69 (L): CA 57.974 57.974 57.740 0.234 RESID 69 (L): CB 41.338 41.338 41.231 0.107 RESID 69 (L): H 7.888 7.888 8.668 -0.780 RESID 70 (N): N 119.586 119.586 118.733 0.853 RESID 70 (N): HA 4.531 4.531 5.004 -0.473 RESID 70 (N): CA 57.020 57.020 56.380 0.640 RESID 70 (N): CB 38.848 38.848 38.064 0.784 RESID 70 (N): H 8.356 8.356 8.014 0.342 RESID 71 (M): N 117.354 117.354 115.677 1.677 RESID 71 (M): HA 4.271 4.271 4.614 -0.343 RESID 71 (M): CA 59.088 59.088 57.808 1.280 RESID 71 (M): CB 32.746 32.746 32.016 0.730 RESID 71 (M): H 8.207 8.207 7.858 0.349 RESID 72 (A): N 123.354 123.354 124.093 -0.739 RESID 72 (A): HA 4.074 4.074 3.942 0.132 RESID 72 (A): CA 55.127 55.127 54.964 0.163 RESID 72 (A): CB 18.157 18.157 18.122 0.035 RESID 72 (A): H 8.075 8.075 7.668 0.407 RESID 73 (F): N 120.968 120.968 117.072 3.896 RESID 73 (F): HA 4.518 4.518 4.241 0.277 RESID 73 (F): CA 59.432 59.432 59.663 -0.231 RESID 73 (F): CB 39.597 39.597 38.167 1.430 RESID 73 (F): H 8.546 8.546 7.987 0.559 RESID 74 (A): N 119.865 119.865 123.067 -3.202 RESID 74 (A): HA 3.741 3.741 3.673 0.068 RESID 74 (A): CA 55.394 55.394 54.784 0.610 RESID 74 (A): CB 20.409 20.409 17.509 2.900 RESID 74 (A): H 8.593 8.593 7.265 1.328 RESID 75 (S): N 112.870 112.870 113.676 -0.806 RESID 75 (S): HA 3.581 3.581 4.176 -0.595 RESID 75 (S): CA 61.879 61.879 60.779 1.100 RESID 75 (S): CB 62.010 62.010 62.029 -0.020 RESID 75 (S): H 8.501 8.501 7.962 0.539 RESID 76 (S): N 118.492 118.492 118.031 0.461 RESID 76 (S): HA 4.301 4.301 4.283 0.018 RESID 76 (S): CA 62.748 62.748 61.033 1.715 RESID 76 (S): CB 63.013 63.013 63.008 0.005 RESID 76 (S): H 8.152 8.152 7.605 0.547 RESID 77 (M): N 120.358 120.358 120.831 -0.473 RESID 77 (M): HA 3.999 3.999 4.325 -0.326 RESID 77 (M): CA 60.024 60.024 58.898 1.126 RESID 77 (M): CB 34.657 34.657 32.611 2.046 RESID 77 (M): H 8.130 8.130 8.312 -0.182 RESID 78 (A): N 121.547 121.547 122.905 -1.358 RESID 78 (A): HA 3.926 3.926 4.026 -0.100 RESID 78 (A): CA 55.596 55.596 56.070 -0.474 RESID 78 (A): CB 20.399 20.399 17.929 2.470 RESID 78 (A): H 8.534 8.534 8.246 0.288 RESID 79 (E): N 116.654 116.654 117.822 -1.168 RESID 79 (E): HA 3.980 3.980 4.098 -0.118 RESID 79 (E): CA 59.402 59.402 58.838 0.564 RESID 79 (E): CB 29.823 29.823 29.186 0.637 RESID 79 (E): H 7.557 7.557 8.069 -0.512 RESID 80 (I): N 118.293 118.293 118.815 -0.522 RESID 80 (I): HA 3.958 3.958 4.025 -0.067 RESID 80 (I): CA 63.785 63.785 63.503 0.282 RESID 80 (I): CB 38.307 38.307 38.048 0.259 RESID 80 (I): H 7.239 7.239 7.196 0.043 RESID 81 (A): N 121.511 121.511 123.313 -1.802 RESID 81 (A): HA 3.960 3.960 4.088 -0.128 RESID 81 (A): CA 54.738 54.738 54.777 -0.039 RESID 81 (A): CB 17.957 17.957 18.613 -0.656 RESID 81 (A): H 8.595 8.595 8.840 -0.245 RESID 82 (A): N 116.183 116.183 117.321 -1.138 RESID 82 (A): HA 4.288 4.288 4.352 -0.064 RESID 82 (A): CA 52.601 52.601 51.260 1.341 RESID 82 (A): CB 19.394 19.394 18.968 0.426 RESID 82 (A): H 8.001 8.001 8.100 -0.099 RESID 83 (S): N 113.212 113.212 114.711 -1.499 RESID 83 (S): HA 4.319 4.319 4.493 -0.174 RESID 83 (S): CA 59.243 59.243 57.068 2.175 RESID 83 (S): CB 63.971 63.971 63.648 0.323 RESID 83 (S): H 7.391 7.391 7.691 -0.300 RESID 84 (E): N 123.385 123.385 130.271 -6.886 RESID 84 (E): HA 4.431 4.431 4.757 -0.326 RESID 84 (E): CA 56.656 56.656 55.739 0.917 RESID 84 (E): CB 30.576 30.576 28.910 1.666 RESID 84 (E): H 8.421 8.421 9.011 -0.590 RESID 85 (E): N 121.674 121.674 121.751 -0.077 RESID 85 (E): HA 4.274 4.274 4.290 -0.016 RESID 85 (E): CA 57.127 57.127 57.211 -0.084 RESID 85 (E): CB 30.191 30.191 30.337 -0.146 RESID 85 (E): H 8.407 8.407 7.935 0.472 RESID 86 (G): N 110.617 110.617 107.340 3.277 RESID 86 (G): CA 45.724 45.724 44.782 0.941 RESID 86 (G): H 8.564 8.564 7.858 0.706 RESID 87 (G): N 108.562 108.562 107.217 1.345 RESID 87 (G): CA 45.466 45.466 45.076 0.390 RESID 87 (G): H 8.257 8.257 7.399 0.858 RESID 88 (G): N 107.890 107.890 110.704 -2.814 RESID 88 (G): CA 44.884 44.884 44.584 0.299 RESID 88 (G): H 8.100 8.100 8.543 -0.443 RESID 89 (S): N 115.889 115.889 116.404 -0.515 RESID 89 (S): HA 4.594 4.594 4.249 0.345 RESID 89 (S): CA 57.382 57.382 58.744 -1.362 RESID 89 (S): CB 65.271 65.271 63.704 1.567 RESID 89 (S): H 8.474 8.474 8.174 0.300 RESID 90 (L): N 124.688 124.688 126.922 -2.234 RESID 90 (L): HA 4.124 4.124 4.097 0.027 RESID 90 (L): CA 58.560 58.560 56.781 1.779 RESID 90 (L): CB 41.418 41.418 42.010 -0.592 RESID 90 (L): H 8.867 8.867 8.639 0.228 RESID 91 (S): N 114.045 114.045 115.490 -1.445 RESID 91 (S): CA 61.331 61.331 61.536 -0.205 RESID 91 (S): CB 62.080 62.080 63.089 -1.009 RESID 91 (S): H 8.501 8.501 8.189 0.312 RESID 92 (T): N 121.036 121.036 117.679 3.357 RESID 92 (T): HA 4.006 4.006 4.081 -0.075 RESID 92 (T): CA 66.537 66.537 66.385 0.152 RESID 92 (T): CB 68.326 68.326 68.546 -0.220 RESID 92 (T): H 7.818 7.818 7.616 0.202 RESID 93 (K): N 120.426 120.426 121.836 -1.410 RESID 93 (K): HA 3.789 3.789 3.976 -0.187 RESID 93 (K): CA 61.114 61.114 60.418 0.696 RESID 93 (K): CB 33.469 33.469 32.022 1.447 RESID 93 (K): H 8.146 8.146 7.815 0.331 RESID 94 (T): N 111.775 111.775 113.359 -1.584 RESID 94 (T): HA 3.933 3.933 4.096 -0.163 RESID 94 (T): CA 67.228 67.228 66.563 0.665 RESID 94 (T): CB 68.083 68.083 67.955 0.128 RESID 94 (T): H 8.881 8.881 8.145 0.736 RESID 95 (S): N 119.066 119.066 119.384 -0.318 RESID 95 (S): HA 4.397 4.397 4.111 0.286 RESID 95 (S): CA 62.060 62.060 62.198 -0.138 RESID 95 (S): CB 62.693 62.693 62.833 -0.140 RESID 95 (S): H 8.134 8.134 7.679 0.455 RESID 96 (S): N 121.588 121.588 119.357 2.231 RESID 96 (S): HA 4.462 4.462 4.289 0.173 RESID 96 (S): CA 62.623 62.623 61.835 0.788 RESID 96 (S): CB 62.866 62.866 63.482 -0.616 RESID 96 (S): H 8.642 8.642 8.020 0.622 RESID 97 (I): N 122.467 122.467 123.012 -0.545 RESID 97 (I): HA 3.797 3.797 3.826 -0.029 RESID 97 (I): CA 66.834 66.834 65.800 1.034 RESID 97 (I): CB 38.715 38.715 37.856 0.859 RESID 97 (I): H 8.482 8.482 8.468 0.014 RESID 98 (A): N 122.100 122.100 122.166 -0.066 RESID 98 (A): HA 4.054 4.054 4.026 0.028 RESID 98 (A): CA 56.228 56.228 55.472 0.756 RESID 98 (A): CB 18.417 18.417 18.276 0.141 RESID 98 (A): H 8.437 8.437 8.485 -0.048 RESID 99 (S): N 115.737 115.737 115.210 0.527 RESID 99 (S): HA 4.366 4.366 4.198 0.168 RESID 99 (S): CA 62.029 62.029 62.295 -0.266 RESID 99 (S): CB 63.230 63.230 63.053 0.177 RESID 99 (S): H 8.658 8.658 7.855 0.803 RESID 100 (A): N 124.292 124.292 125.227 -0.935 RESID 100 (A): HA 4.245 4.245 3.981 0.264 RESID 100 (A): CA 55.391 55.391 55.377 0.014 RESID 100 (A): CB 18.492 18.492 18.420 0.072 RESID 100 (A): H 8.976 8.976 8.395 0.581 RESID 101 (M): N 119.143 119.143 117.451 1.692 RESID 101 (M): HA 4.054 4.054 3.997 0.057 RESID 101 (M): CA 61.026 61.026 59.604 1.422 RESID 101 (M): CB 34.483 34.483 32.531 1.952 RESID 101 (M): H 9.063 9.063 8.113 0.950 RESID 102 (S): N 116.778 116.778 115.512 1.266 RESID 102 (S): HA 4.363 4.363 4.258 0.105 RESID 102 (S): CA 63.348 63.348 61.836 1.512 RESID 102 (S): CB 62.593 62.593 63.022 -0.429 RESID 102 (S): H 8.693 8.693 8.193 0.500 RESID 103 (N): N 117.982 117.982 119.978 -1.996 RESID 103 (N): HA 4.464 4.464 4.546 -0.082 RESID 103 (N): CA 56.662 56.662 55.818 0.844 RESID 103 (N): CB 38.517 38.517 38.399 0.118 RESID 103 (N): H 8.108 8.108 8.287 -0.179 RESID 104 (A): N 122.272 122.272 122.772 -0.500 RESID 104 (A): HA 4.240 4.240 4.007 0.233 RESID 104 (A): CA 54.843 54.843 55.296 -0.453 RESID 104 (A): CB 18.233 18.233 18.401 -0.168 RESID 104 (A): H 7.892 7.892 8.121 -0.229 RESID 105 (F): N 119.096 119.096 118.020 1.076 RESID 105 (F): HA 4.400 4.400 4.631 -0.231 RESID 105 (F): CA 63.843 63.843 59.121 4.722 RESID 105 (F): CB 39.487 39.487 39.629 -0.142 RESID 105 (F): H 8.580 8.580 8.251 0.329 RESID 106 (L): N 121.540 121.540 119.523 2.017 RESID 106 (L): HA 3.736 3.736 3.990 -0.254 RESID 106 (L): CA 59.156 59.156 57.806 1.349 RESID 106 (L): CB 41.335 41.335 41.782 -0.447 RESID 106 (L): H 8.226 8.226 7.310 0.916 RESID 107 (Q): N 114.603 114.603 117.733 -3.130 RESID 107 (Q): HA 4.190 4.190 4.159 0.031 RESID 107 (Q): CA 57.418 57.418 58.239 -0.821 RESID 107 (Q): CB 29.491 29.491 28.419 1.072 RESID 107 (Q): H 8.132 8.132 7.953 0.179 RESID 108 (T): N 108.290 108.290 111.298 -3.008 RESID 108 (T): HA 4.518 4.518 4.180 0.338 RESID 108 (T): CA 62.483 62.483 64.449 -1.966 RESID 108 (T): CB 70.390 70.390 68.978 1.412 RESID 108 (T): H 7.726 7.726 7.713 0.013 RESID 109 (T): N 113.407 113.407 112.508 0.899 RESID 109 (T): HA 4.586 4.586 4.194 0.392 RESID 109 (T): CA 62.325 62.325 61.777 0.548 RESID 109 (T): CB 70.696 70.696 69.491 1.205 RESID 109 (T): H 8.907 8.907 7.350 1.557 RESID 110 (G): N 109.267 109.267 110.092 -0.825 RESID 110 (G): CA 45.568 45.568 45.375 0.193 RESID 110 (G): H 8.361 8.361 8.025 0.336 RESID 111 (V): N 119.375 119.375 121.695 -2.320 RESID 111 (V): HA 4.255 4.255 4.264 -0.009 RESID 111 (V): CA 60.882 60.882 60.815 0.067 RESID 111 (V): CB 35.436 35.436 32.763 2.673 RESID 111 (V): H 7.784 7.784 7.585 0.199 RESID 112 (V): N 125.327 125.327 124.971 0.356 RESID 112 (V): HA 3.212 3.212 4.506 -1.294 RESID 112 (V): CA 64.479 64.479 60.728 3.751 RESID 112 (V): CB 32.696 32.696 34.118 -1.422 RESID 112 (V): H 8.747 8.747 8.234 0.513 RESID 113 (N): HA 4.502 4.502 4.823 -0.321 RESID 113 (N): CA 50.193 50.193 52.071 -1.878 RESID 113 (N): CB 37.122 37.122 38.697 -1.575 RESID 114 (Q): N 124.067 124.067 128.802 -4.735 RESID 114 (Q): HA 3.937 3.937 4.294 -0.357 RESID 114 (Q): CA 59.418 59.418 60.046 -0.628 RESID 114 (Q): CB 26.547 26.547 27.074 -0.527 RESID 114 (Q): H 8.394 8.394 8.877 -0.483 RESID 115 (P): HA 4.250 4.250 4.162 0.088 RESID 115 (P): CA 66.672 66.672 66.112 0.559 RESID 115 (P): CB 31.299 31.299 31.153 0.146 RESID 116 (F): N 117.820 117.820 119.562 -1.742 RESID 116 (F): HA 4.202 4.202 4.102 0.100 RESID 116 (F): CA 61.331 61.331 61.566 -0.234 RESID 116 (F): CB 39.519 39.519 39.027 0.492 RESID 116 (F): H 7.268 7.268 8.402 -1.134 RESID 117 (I): N 119.434 119.434 119.237 0.197 RESID 117 (I): HA 3.534 3.534 3.293 0.241 RESID 117 (I): CA 65.747 65.747 65.320 0.427 RESID 117 (I): CB 38.195 38.195 37.551 0.644 RESID 117 (I): H 7.641 7.641 7.842 -0.201 RESID 118 (N): N 119.834 119.834 118.838 0.996 RESID 118 (N): HA 4.313 4.313 4.477 -0.164 RESID 118 (N): CA 55.701 55.701 55.621 0.080 RESID 118 (N): CB 37.521 37.521 37.915 -0.394 RESID 118 (N): H 8.985 8.985 8.295 0.690 RESID 119 (E): N 121.164 121.164 121.576 -0.412 RESID 119 (E): HA 4.023 4.023 3.989 0.034 RESID 119 (E): CA 59.637 59.637 59.489 0.148 RESID 119 (E): CB 29.716 29.716 29.591 0.125 RESID 119 (E): H 8.090 8.090 8.404 -0.314 RESID 120 (I): N 117.906 117.906 119.047 -1.141 RESID 120 (I): HA 3.754 3.754 3.601 0.153 RESID 120 (I): CA 62.968 62.968 64.457 -1.489 RESID 120 (I): CB 35.814 35.814 36.641 -0.827 RESID 120 (I): H 8.025 8.025 8.448 -0.423 RESID 121 (T): N 112.720 112.720 113.817 -1.097 RESID 121 (T): HA 3.767 3.767 3.898 -0.131 RESID 121 (T): CA 67.203 67.203 66.594 0.609 RESID 121 (T): CB 68.380 68.380 68.100 0.280 RESID 121 (T): H 8.665 8.665 7.919 0.746 RESID 122 (Q): N 123.165 123.165 121.397 1.768 RESID 122 (Q): HA 4.088 4.088 4.119 -0.031 RESID 122 (Q): CA 59.262 59.262 58.710 0.552 RESID 122 (Q): CB 28.161 28.161 28.062 0.099 RESID 122 (Q): H 8.128 8.128 7.820 0.308 RESID 123 (L): N 120.702 120.702 120.991 -0.289 RESID 123 (L): HA 3.923 3.923 3.579 0.344 RESID 123 (L): CA 58.118 58.118 58.027 0.091 RESID 123 (L): CB 42.990 42.990 41.585 1.405 RESID 123 (L): H 8.173 8.173 8.323 -0.150 RESID 124 (V): N 118.840 118.840 119.291 -0.451 RESID 124 (V): HA 3.615 3.615 3.859 -0.244 RESID 124 (V): CA 67.324 67.324 66.816 0.508 RESID 124 (V): CB 31.553 31.553 31.365 0.188 RESID 124 (V): H 8.742 8.742 8.578 0.164 RESID 125 (S): N 112.613 112.613 114.418 -1.805 RESID 125 (S): HA 4.050 4.050 4.066 -0.016 RESID 125 (S): CA 62.568 62.568 61.856 0.712 RESID 125 (S): CB 62.960 62.960 63.000 -0.040 RESID 125 (S): H 7.883 7.883 7.988 -0.105 RESID 126 (M): N 120.939 120.939 121.835 -0.896 RESID 126 (M): HA 4.052 4.052 4.019 0.033 RESID 126 (M): CA 59.009 59.009 58.643 0.366 RESID 126 (M): CB 32.780 32.780 32.209 0.571 RESID 126 (M): H 8.091 8.091 7.797 0.294 RESID 127 (F): N 118.732 118.732 117.438 1.294 RESID 127 (F): HA 4.465 4.465 4.279 0.186 RESID 127 (F): CA 60.596 60.596 59.867 0.729 RESID 127 (F): CB 38.911 38.911 38.395 0.516 RESID 127 (F): H 8.755 8.755 8.155 0.600 RESID 128 (A): N 121.647 121.647 120.747 0.900 RESID 128 (A): HA 4.217 4.217 4.164 0.053 RESID 128 (A): CA 54.504 54.504 53.895 0.610 RESID 128 (A): CB 19.557 19.557 19.093 0.464 RESID 128 (A): H 8.638 8.638 8.142 0.496 RESID 129 (Q): N 115.892 115.892 117.432 -1.540 RESID 129 (Q): HA 4.223 4.223 4.166 0.057 RESID 129 (Q): CA 57.240 57.240 57.410 -0.170 RESID 129 (Q): CB 29.377 29.377 29.634 -0.257 RESID 129 (Q): H 7.789 7.789 7.998 -0.209 RESID 130 (A): N 122.349 122.349 120.137 2.212 RESID 130 (A): HA 4.271 4.271 4.071 0.200 RESID 130 (A): CA 53.907 53.907 52.661 1.246 RESID 130 (A): CB 18.985 18.985 17.512 1.473 RESID 130 (A): H 7.791 7.791 8.015 -0.225 RESID 131 (G): N 106.497 106.497 105.660 0.837 RESID 131 (G): CA 45.772 45.772 44.206 1.566 RESID 131 (G): H 8.157 8.157 8.652 -0.495 RESID 132 (M): N 119.229 119.229 118.887 0.342 RESID 132 (M): HA 4.473 4.473 4.366 0.107 RESID 132 (M): CA 55.973 55.973 55.490 0.482 RESID 132 (M): CB 33.129 33.129 32.515 0.614 RESID 132 (M): H 7.929 7.929 7.551 0.378 RESID 133 (N): N 118.982 118.982 120.122 -1.140 RESID 133 (N): HA 4.741 4.741 4.711 0.030 RESID 133 (N): CA 53.368 53.368 53.409 -0.041 RESID 133 (N): CB 39.349 39.349 39.763 -0.414 RESID 133 (N): H 8.334 8.334 8.326 0.008 RESID 134 (D): N 120.983 120.983 122.985 -2.002 RESID 134 (D): HA 4.643 4.643 4.692 -0.049 RESID 134 (D): CA 54.507 54.507 54.526 -0.019 RESID 134 (D): CB 41.283 41.283 40.560 0.723 RESID 134 (D): H 8.282 8.282 8.599 -0.317 RESID 135 (V): N 119.922 119.922 114.602 5.320 RESID 135 (V): HA 4.197 4.197 4.318 -0.121 RESID 135 (V): CA 62.327 62.327 62.930 -0.603 RESID 135 (V): CB 32.714 32.714 32.846 -0.133 RESID 135 (V): H 8.080 8.080 7.763 0.317 RESID 136 (S): N 119.994 119.994 116.798 3.196 RESID 136 (S): HA 4.459 4.459 4.441 0.018 RESID 136 (S): CA 58.412 58.412 58.842 -0.430 RESID 136 (S): CB 64.068 64.068 63.517 0.551 RESID 136 (S): H 8.397 8.397 8.387 0.010 N HA C CA CB H RESID 4 (N): 0.633 ----- ----- 2.507 ----- -0.523 RESID 6 (H): ----- -0.216 ----- 0.696 0.892 ----- RESID 7 (T): -0.033 0.178 ----- -1.625 0.800 0.371 RESID 8 (T): 6.194 0.097 ----- -0.074 -0.527 0.716 RESID 9 (P): ----- 0.117 ----- 0.109 0.658 ----- RESID 10 (W): -3.004 0.201 ----- -1.355 2.206 -0.361 RESID 11 (T): -4.537 -0.318 ----- 0.426 0.374 -0.150 RESID 12 (N): -2.946 -0.016 ----- 0.973 0.191 -0.221 RESID 13 (P): ----- -0.164 ----- -0.150 0.451 ----- RESID 14 (G): 3.984 ----- ----- 0.133 ----- 0.197 RESID 15 (L): 1.615 0.231 ----- 0.395 -0.218 0.290 RESID 16 (A): -1.525 -0.091 ----- 1.066 1.104 -0.132 RESID 17 (E): -2.160 -0.006 ----- -0.391 0.232 -0.495 RESID 18 (N): 0.352 0.040 ----- -0.545 -0.399 0.222 RESID 19 (F): -0.840 -0.356 ----- 0.278 0.318 0.564 RESID 20 (M): 0.372 0.431 ----- -0.131 0.628 0.255 RESID 21 (N): 0.214 0.091 ----- 0.141 -0.530 0.010 RESID 22 (S): -0.529 -0.027 ----- 0.380 -0.282 0.233 RESID 23 (F): 0.544 -0.057 ----- -0.243 0.204 0.790 RESID 24 (M): 1.003 0.556 ----- -2.929 -1.403 -0.320 RESID 25 (Q): 1.761 -0.108 ----- 0.895 0.132 0.396 RESID 26 (G): 0.137 ----- ----- 0.689 ----- 0.118 RESID 27 (L): 0.389 -0.213 ----- 0.394 0.525 0.200 RESID 28 (S): -3.153 -0.032 ----- 0.367 0.462 -0.163 RESID 29 (S): 0.231 0.278 ----- -0.751 0.837 0.034 RESID 30 (M): -0.087 0.146 ----- 0.408 -0.303 0.088 RESID 31 (P): ----- 0.139 ----- -0.088 0.175 ----- RESID 32 (G): -1.031 ----- ----- 0.867 ----- -0.472 RESID 33 (F): -4.991 0.115 ----- 0.127 -0.265 0.457 RESID 34 (T): -0.817 -0.123 ----- 0.591 -0.344 0.728 RESID 35 (A): -1.909 0.016 ----- 0.898 -0.173 0.179 RESID 36 (S): -0.206 0.175 ----- -0.092 -0.450 -0.130 RESID 37 (Q): 0.792 -0.031 ----- 0.359 -0.092 -0.449 RESID 38 (L): -0.477 -0.161 ----- 1.415 0.826 0.211 RESID 39 (D): 1.827 0.198 ----- -0.689 -0.411 -0.310 RESID 40 (D): 2.222 -0.047 ----- 1.470 -0.721 0.399 RESID 41 (M): 1.553 0.206 ----- -2.098 -0.751 1.023 RESID 42 (S): 1.159 0.165 ----- 0.244 -0.094 -0.076 RESID 43 (T): -0.107 -0.012 ----- -0.492 -0.031 0.494 RESID 44 (I): 0.753 0.351 ----- -1.199 0.562 -0.566 RESID 45 (A): 2.762 0.028 ----- 0.865 0.447 0.329 RESID 46 (Q): -1.004 -0.002 ----- 0.363 0.049 -0.168 RESID 47 (S): 0.325 -0.140 ----- 1.533 -0.310 0.158 RESID 48 (M): -1.422 -0.035 ----- -0.171 -0.556 -0.153 RESID 49 (V): 0.748 -0.365 ----- 1.194 0.860 0.015 RESID 50 (Q): -0.056 0.079 ----- 0.931 0.497 0.394 RESID 51 (S): 1.324 0.023 ----- 0.615 0.277 0.463 RESID 52 (I): 1.652 -0.159 ----- 0.394 0.419 0.907 RESID 53 (Q): -0.443 -0.074 ----- 0.410 -0.369 0.178 RESID 54 (S): 1.094 0.050 ----- 0.915 -0.270 0.371 RESID 55 (L): -0.474 -0.122 ----- 0.314 0.177 0.543 RESID 56 (A): 1.494 -0.161 ----- 1.039 -0.171 -0.480 RESID 57 (A): 0.577 0.144 ----- 0.232 -0.303 0.207 RESID 58 (Q): -1.386 -0.010 ----- 0.802 0.236 0.025 RESID 59 (G): -1.120 ----- ----- 1.480 ----- 0.136 RESID 60 (R): -3.764 -0.163 ----- -0.147 0.926 -0.053 RESID 61 (T): 2.149 0.372 ----- 1.161 -1.019 -0.397 RESID 62 (S): 3.898 0.551 ----- -2.351 1.196 -0.093 RESID 63 (P): ----- 0.164 ----- 0.372 0.287 ----- RESID 64 (N): ----- -0.008 ----- 0.619 0.194 ----- RESID 65 (K): 2.427 -0.013 ----- 0.152 0.029 -0.245 RESID 66 (L): 0.573 -0.241 ----- 1.726 0.907 0.179 RESID 67 (Q): 2.991 -0.130 ----- 1.617 -0.467 0.175 RESID 68 (A): 0.237 -0.260 ----- 1.490 -2.467 -0.087 RESID 69 (L): 0.606 0.140 ----- 0.234 0.107 -0.780 RESID 70 (N): 0.853 -0.473 ----- 0.640 0.784 0.342 RESID 71 (M): 1.677 -0.343 ----- 1.280 0.730 0.349 RESID 72 (A): -0.739 0.132 ----- 0.163 0.035 0.407 RESID 73 (F): 3.896 0.277 ----- -0.231 1.430 0.559 RESID 74 (A): -3.202 0.068 ----- 0.610 2.900 1.328 RESID 75 (S): -0.806 -0.595 ----- 1.100 -0.020 0.539 RESID 76 (S): 0.461 0.018 ----- 1.715 0.005 0.547 RESID 77 (M): -0.473 -0.326 ----- 1.126 2.046 -0.182 RESID 78 (A): -1.358 -0.100 ----- -0.474 2.470 0.288 RESID 79 (E): -1.168 -0.118 ----- 0.564 0.637 -0.512 RESID 80 (I): -0.522 -0.067 ----- 0.282 0.259 0.043 RESID 81 (A): -1.802 -0.128 ----- -0.039 -0.656 -0.245 RESID 82 (A): -1.138 -0.064 ----- 1.341 0.426 -0.099 RESID 83 (S): -1.499 -0.174 ----- 2.175 0.323 -0.300 RESID 84 (E): -6.886 -0.326 ----- 0.917 1.666 -0.590 RESID 85 (E): -0.077 -0.016 ----- -0.084 -0.146 0.472 RESID 86 (G): 3.277 ----- ----- 0.941 ----- 0.706 RESID 87 (G): 1.345 ----- ----- 0.390 ----- 0.858 RESID 88 (G): -2.814 ----- ----- 0.299 ----- -0.443 RESID 89 (S): -0.515 0.345 ----- -1.362 1.567 0.300 RESID 90 (L): -2.234 0.027 ----- 1.779 -0.592 0.228 RESID 91 (S): -1.445 ----- ----- -0.205 -1.009 0.312 RESID 92 (T): 3.357 -0.075 ----- 0.152 -0.220 0.202 RESID 93 (K): -1.410 -0.187 ----- 0.696 1.447 0.331 RESID 94 (T): -1.584 -0.163 ----- 0.665 0.128 0.736 RESID 95 (S): -0.318 0.286 ----- -0.138 -0.140 0.455 RESID 96 (S): 2.231 0.173 ----- 0.788 -0.616 0.622 RESID 97 (I): -0.545 -0.029 ----- 1.034 0.859 0.014 RESID 98 (A): -0.066 0.028 ----- 0.756 0.141 -0.048 RESID 99 (S): 0.527 0.168 ----- -0.266 0.177 0.803 RESID 100 (A): -0.935 0.264 ----- 0.014 0.072 0.581 RESID 101 (M): 1.692 0.057 ----- 1.422 1.952 0.950 RESID 102 (S): 1.266 0.105 ----- 1.512 -0.429 0.500 RESID 103 (N): -1.996 -0.082 ----- 0.844 0.118 -0.179 RESID 104 (A): -0.500 0.233 ----- -0.453 -0.168 -0.229 RESID 105 (F): 1.076 -0.231 ----- 4.722 -0.142 0.329 RESID 106 (L): 2.017 -0.254 ----- 1.349 -0.447 0.916 RESID 107 (Q): -3.130 0.031 ----- -0.821 1.072 0.179 RESID 108 (T): -3.008 0.338 ----- -1.966 1.412 0.013 RESID 109 (T): 0.899 0.392 ----- 0.548 1.205 1.557 RESID 110 (G): -0.825 ----- ----- 0.193 ----- 0.336 RESID 111 (V): -2.320 -0.009 ----- 0.067 2.673 0.199 RESID 112 (V): 0.356 -1.294 ----- 3.751 -1.422 0.513 RESID 113 (N): ----- -0.321 ----- -1.878 -1.575 ----- RESID 114 (Q): -4.735 -0.357 ----- -0.628 -0.527 -0.483 RESID 115 (P): ----- 0.088 ----- 0.559 0.146 ----- RESID 116 (F): -1.742 0.100 ----- -0.234 0.492 -1.134 RESID 117 (I): 0.197 0.241 ----- 0.427 0.644 -0.201 RESID 118 (N): 0.996 -0.164 ----- 0.080 -0.394 0.690 RESID 119 (E): -0.412 0.034 ----- 0.148 0.125 -0.314 RESID 120 (I): -1.141 0.153 ----- -1.489 -0.827 -0.423 RESID 121 (T): -1.097 -0.131 ----- 0.609 0.280 0.746 RESID 122 (Q): 1.768 -0.031 ----- 0.552 0.099 0.308 RESID 123 (L): -0.289 0.344 ----- 0.091 1.405 -0.150 RESID 124 (V): -0.451 -0.244 ----- 0.508 0.188 0.164 RESID 125 (S): -1.805 -0.016 ----- 0.712 -0.040 -0.105 RESID 126 (M): -0.896 0.033 ----- 0.366 0.571 0.294 RESID 127 (F): 1.294 0.186 ----- 0.729 0.516 0.600 RESID 128 (A): 0.900 0.053 ----- 0.610 0.464 0.496 RESID 129 (Q): -1.540 0.057 ----- -0.170 -0.257 -0.209 RESID 130 (A): 2.212 0.200 ----- 1.246 1.473 -0.225 RESID 131 (G): 0.837 ----- ----- 1.566 ----- -0.495 RESID 132 (M): 0.342 0.107 ----- 0.482 0.614 0.378 RESID 133 (N): -1.140 0.030 ----- -0.041 -0.414 0.008 RESID 134 (D): -2.002 -0.049 ----- -0.019 0.723 -0.317 RESID 135 (V): 5.320 -0.121 ----- -0.603 -0.133 0.317 RESID 136 (S): 3.196 0.018 ----- -0.430 0.551 0.010 DATA CS_STAT_INFO N RMS: 2.016 ppm Count: 124 Average Difference: 0.065 +/- 2.023 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 139 Average Difference: -0.013 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 133 Average Difference: -0.379 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 122 Average Difference: -0.245 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 124 Average Difference: -0.152 +/- 0.440 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.623 0.647 RESID 4 (N): N 124.122 124.122 119.910 4.212 RESID 4 (N): CA 54.827 54.827 52.436 2.391 RESID 4 (N): H 7.979 7.979 7.614 0.365 RESID 6 (H): HA 4.692 4.692 4.772 -0.080 RESID 6 (H): CA 56.068 56.068 54.855 1.214 RESID 6 (H): CB 31.102 31.102 30.607 0.495 RESID 7 (T): N 115.462 115.462 120.053 -4.591 RESID 7 (T): HA 4.312 4.312 4.101 0.211 RESID 7 (T): CA 62.316 62.316 63.292 -0.976 RESID 7 (T): CB 69.849 69.849 68.282 1.567 RESID 7 (T): H 8.132 8.132 7.646 0.486 RESID 8 (T): N 115.752 115.752 122.331 -6.579 RESID 8 (T): HA 4.164 4.164 3.814 0.350 RESID 8 (T): CA 58.419 58.419 59.035 -0.616 RESID 8 (T): CB 69.385 69.385 68.705 0.680 RESID 8 (T): H 7.981 7.981 7.685 0.296 RESID 9 (P): HA 3.952 3.952 4.053 -0.101 RESID 9 (P): CA 63.035 63.035 63.238 -0.203 RESID 9 (P): CB 30.659 30.659 30.705 -0.046 RESID 10 (W): N 111.703 111.703 114.394 -2.691 RESID 10 (W): HA 4.896 4.896 4.680 0.216 RESID 10 (W): CA 54.469 54.469 56.133 -1.664 RESID 10 (W): CB 31.246 31.246 29.148 2.098 RESID 10 (W): H 6.710 6.710 7.040 -0.330 RESID 11 (T): N 106.459 106.459 112.725 -6.266 RESID 11 (T): HA 3.893 3.893 4.057 -0.164 RESID 11 (T): CA 64.050 64.050 64.519 -0.469 RESID 11 (T): CB 69.312 69.312 68.898 0.414 RESID 11 (T): H 7.197 7.197 7.576 -0.379 RESID 12 (N): N 116.465 116.465 118.144 -1.679 RESID 12 (N): HA 5.108 5.108 5.108 0.000 RESID 12 (N): CA 51.325 51.325 50.727 0.598 RESID 12 (N): CB 40.629 40.629 41.516 -0.887 RESID 12 (N): H 7.285 7.285 7.580 -0.295 RESID 13 (P): HA 4.199 4.199 4.342 -0.143 RESID 13 (P): CA 65.511 65.511 65.593 -0.082 RESID 13 (P): CB 32.552 32.552 32.141 0.411 RESID 14 (G): N 109.155 109.155 108.291 0.864 RESID 14 (G): CA 47.154 47.154 47.004 0.150 RESID 14 (G): H 8.364 8.364 8.641 -0.277 RESID 15 (L): N 124.654 124.654 123.051 1.603 RESID 15 (L): HA 4.337 4.337 4.096 0.241 RESID 15 (L): CA 57.547 57.547 57.203 0.345 RESID 15 (L): CB 41.670 41.670 41.682 -0.013 RESID 15 (L): H 7.910 7.910 8.080 -0.170 RESID 16 (A): N 121.271 121.271 122.430 -1.159 RESID 16 (A): HA 4.004 4.004 4.136 -0.132 RESID 16 (A): CA 56.430 56.430 55.673 0.757 RESID 16 (A): CB 19.453 19.453 18.203 1.250 RESID 16 (A): H 8.440 8.440 8.627 -0.187 RESID 17 (E): N 117.125 117.125 119.401 -2.276 RESID 17 (E): HA 3.961 3.961 3.963 -0.002 RESID 17 (E): CA 59.613 59.613 59.933 -0.320 RESID 17 (E): CB 30.002 30.002 29.731 0.271 RESID 17 (E): H 7.971 7.971 8.286 -0.315 RESID 18 (N): N 118.526 118.526 118.310 0.216 RESID 18 (N): HA 4.543 4.543 4.476 0.067 RESID 18 (N): CA 56.296 56.296 56.490 -0.194 RESID 18 (N): CB 38.322 38.322 38.785 -0.463 RESID 18 (N): H 8.071 8.071 8.485 -0.414 RESID 19 (F): N 122.197 122.197 122.337 -0.140 RESID 19 (F): HA 3.875 3.875 4.203 -0.328 RESID 19 (F): CA 62.300 62.300 61.840 0.460 RESID 19 (F): CB 39.499 39.499 39.224 0.275 RESID 19 (F): H 9.658 9.658 8.942 0.716 RESID 20 (M): N 118.488 118.488 118.150 0.338 RESID 20 (M): HA 4.432 4.432 3.871 0.561 RESID 20 (M): CA 57.732 57.732 57.801 -0.069 RESID 20 (M): CB 31.999 31.999 31.503 0.496 RESID 20 (M): H 8.874 8.874 8.650 0.224 RESID 21 (N): N 118.434 118.434 118.661 -0.227 RESID 21 (N): HA 4.539 4.539 4.495 0.044 RESID 21 (N): CA 56.268 56.268 56.793 -0.525 RESID 21 (N): CB 37.986 37.986 38.522 -0.536 RESID 21 (N): H 8.468 8.468 8.553 -0.085 RESID 22 (S): N 116.181 116.181 116.774 -0.593 RESID 22 (S): HA 4.193 4.193 4.239 -0.046 RESID 22 (S): CA 62.195 62.195 61.920 0.275 RESID 22 (S): CB 62.997 62.997 63.152 -0.155 RESID 22 (S): H 7.936 7.936 8.214 -0.278 RESID 23 (F): N 125.045 125.045 124.535 0.510 RESID 23 (F): HA 4.014 4.014 4.128 -0.114 RESID 23 (F): CA 60.463 60.463 60.798 -0.335 RESID 23 (F): CB 38.969 38.969 38.702 0.267 RESID 23 (F): H 9.054 9.054 8.572 0.482 RESID 24 (M): N 117.336 117.336 119.452 -2.116 RESID 24 (M): HA 4.029 4.029 3.502 0.527 RESID 24 (M): CA 56.117 56.117 59.525 -3.408 RESID 24 (M): CB 30.378 30.378 32.529 -2.151 RESID 24 (M): H 8.314 8.314 8.455 -0.141 RESID 25 (Q): N 120.286 120.286 116.733 3.553 RESID 25 (Q): HA 3.982 3.982 3.958 0.024 RESID 25 (Q): CA 59.206 59.206 58.275 0.931 RESID 25 (Q): CB 28.304 28.304 28.652 -0.348 RESID 25 (Q): H 8.044 8.044 8.073 -0.029 RESID 26 (G): N 107.817 107.817 107.123 0.694 RESID 26 (G): CA 47.018 47.018 46.297 0.721 RESID 26 (G): H 8.101 8.101 8.091 0.010 RESID 27 (L): N 122.926 122.926 120.258 2.668 RESID 27 (L): HA 3.786 3.786 4.239 -0.453 RESID 27 (L): CA 57.394 57.394 55.739 1.655 RESID 27 (L): CB 42.108 42.108 41.563 0.545 RESID 27 (L): H 8.391 8.391 7.754 0.637 RESID 28 (S): N 109.497 109.497 114.169 -4.672 RESID 28 (S): HA 4.150 4.150 4.287 -0.137 RESID 28 (S): CA 61.223 61.223 59.727 1.496 RESID 28 (S): CB 63.390 63.390 62.678 0.712 RESID 28 (S): H 7.519 7.519 7.432 0.087 RESID 29 (S): N 114.590 114.590 115.549 -0.959 RESID 29 (S): HA 4.739 4.739 4.453 0.286 RESID 29 (S): CA 58.035 58.035 58.683 -0.648 RESID 29 (S): CB 64.626 64.626 63.475 1.151 RESID 29 (S): H 7.451 7.451 7.299 0.152 RESID 30 (M): N 122.408 122.408 121.907 0.501 RESID 30 (M): HA 4.946 4.946 4.871 0.075 RESID 30 (M): CA 53.633 53.633 51.909 1.724 RESID 30 (M): CB 32.300 32.300 31.318 0.982 RESID 30 (M): H 7.659 7.659 7.525 0.134 RESID 31 (P): HA 4.668 4.668 4.539 0.129 RESID 31 (P): CA 62.950 62.950 64.543 -1.593 RESID 31 (P): CB 32.812 32.812 31.999 0.813 RESID 32 (G): N 106.245 106.245 107.181 -0.936 RESID 32 (G): CA 45.791 45.791 46.245 -0.453 RESID 32 (G): H 8.407 8.407 8.024 0.383 RESID 33 (F): N 116.330 116.330 117.998 -1.668 RESID 33 (F): HA 5.157 5.157 5.110 0.047 RESID 33 (F): CA 56.933 56.933 57.149 -0.216 RESID 33 (F): CB 42.112 42.112 42.484 -0.372 RESID 33 (F): H 7.865 7.865 7.440 0.425 RESID 34 (T): N 113.680 113.680 115.874 -2.194 RESID 34 (T): HA 4.544 4.544 4.773 -0.229 RESID 34 (T): CA 60.409 60.409 60.463 -0.054 RESID 34 (T): CB 70.714 70.714 71.075 -0.361 RESID 34 (T): H 8.895 8.895 9.051 -0.156 RESID 35 (A): N 123.074 123.074 127.191 -4.117 RESID 35 (A): HA 4.085 4.085 4.016 0.069 RESID 35 (A): CA 55.897 55.897 55.368 0.529 RESID 35 (A): CB 18.168 18.168 18.121 0.047 RESID 35 (A): H 8.880 8.880 8.780 0.100 RESID 36 (S): N 112.915 112.915 113.094 -0.179 RESID 36 (S): HA 4.273 4.273 4.219 0.054 RESID 36 (S): CA 61.473 61.473 61.414 0.059 RESID 36 (S): CB 62.441 62.441 62.553 -0.112 RESID 36 (S): H 8.413 8.413 8.254 0.159 RESID 37 (Q): N 121.627 121.627 119.702 1.925 RESID 37 (Q): HA 4.276 4.276 4.227 0.049 RESID 37 (Q): CA 58.708 58.708 58.284 0.424 RESID 37 (Q): CB 29.193 29.193 28.487 0.706 RESID 37 (Q): H 7.639 7.639 8.168 -0.529 RESID 38 (L): N 119.757 119.757 119.896 -0.139 RESID 38 (L): HA 3.827 3.827 3.995 -0.168 RESID 38 (L): CA 57.999 57.999 56.700 1.299 RESID 38 (L): CB 41.026 41.026 40.633 0.393 RESID 38 (L): H 8.351 8.351 7.539 0.812 RESID 39 (D): N 122.097 122.097 119.755 2.342 RESID 39 (D): HA 4.436 4.436 4.287 0.149 RESID 39 (D): CA 57.780 57.780 57.671 0.109 RESID 39 (D): CB 40.372 40.372 41.010 -0.638 RESID 39 (D): H 7.962 7.962 7.704 0.258 RESID 40 (D): N 122.033 122.033 119.303 2.730 RESID 40 (D): HA 4.490 4.490 4.446 0.044 RESID 40 (D): CA 57.890 57.890 56.582 1.308 RESID 40 (D): CB 40.260 40.260 41.172 -0.912 RESID 40 (D): H 8.052 8.052 7.451 0.601 RESID 41 (M): N 121.130 121.130 118.948 2.182 RESID 41 (M): HA 4.191 4.191 4.167 0.024 RESID 41 (M): CA 57.798 57.798 58.786 -0.988 RESID 41 (M): CB 31.529 31.529 32.375 -0.846 RESID 41 (M): H 8.708 8.708 7.852 0.856 RESID 42 (S): N 116.303 116.303 115.186 1.117 RESID 42 (S): HA 4.301 4.301 4.181 0.120 RESID 42 (S): CA 62.145 62.145 62.087 0.058 RESID 42 (S): CB 62.835 62.835 62.728 0.107 RESID 42 (S): H 8.364 8.364 7.911 0.453 RESID 43 (T): N 119.136 119.136 119.077 0.059 RESID 43 (T): HA 4.051 4.051 4.095 -0.044 RESID 43 (T): CA 66.673 66.673 66.972 -0.300 RESID 43 (T): CB 68.635 68.635 68.631 0.004 RESID 43 (T): H 7.944 7.944 7.704 0.240 RESID 44 (I): N 122.789 122.789 121.569 1.220 RESID 44 (I): HA 3.948 3.948 3.629 0.319 RESID 44 (I): CA 64.647 64.647 65.472 -0.825 RESID 44 (I): CB 38.047 38.047 37.378 0.669 RESID 44 (I): H 7.856 7.856 7.406 0.450 RESID 45 (A): N 124.903 124.903 122.475 2.428 RESID 45 (A): HA 4.134 4.134 4.074 0.060 RESID 45 (A): CA 56.079 56.079 55.124 0.955 RESID 45 (A): CB 18.978 18.978 18.457 0.521 RESID 45 (A): H 8.868 8.868 8.492 0.376 RESID 46 (Q): N 116.435 116.435 117.462 -1.027 RESID 46 (Q): HA 4.064 4.064 3.975 0.089 RESID 46 (Q): CA 58.973 58.973 58.584 0.389 RESID 46 (Q): CB 28.320 28.320 28.383 -0.062 RESID 46 (Q): H 8.253 8.253 8.205 0.048 RESID 47 (S): N 116.211 116.211 116.750 -0.539 RESID 47 (S): HA 4.249 4.249 4.179 0.070 RESID 47 (S): CA 61.766 61.766 61.424 0.342 RESID 47 (S): CB 62.874 62.874 63.062 -0.188 RESID 47 (S): H 8.242 8.242 8.360 -0.118 RESID 48 (M): N 122.179 122.179 120.218 1.961 RESID 48 (M): HA 4.109 4.109 4.034 0.075 RESID 48 (M): CA 57.695 57.695 57.581 0.114 RESID 48 (M): CB 31.370 31.370 31.788 -0.418 RESID 48 (M): H 8.198 8.198 7.759 0.439 RESID 49 (V): N 118.918 118.918 120.107 -1.189 RESID 49 (V): HA 3.279 3.279 3.534 -0.255 RESID 49 (V): CA 67.937 67.937 66.776 1.161 RESID 49 (V): CB 31.553 31.553 31.416 0.137 RESID 49 (V): H 7.791 7.791 7.942 -0.151 RESID 50 (Q): N 118.407 118.407 118.022 0.385 RESID 50 (Q): HA 4.092 4.092 4.011 0.081 RESID 50 (Q): CA 59.126 59.126 58.274 0.852 RESID 50 (Q): CB 28.203 28.203 27.700 0.503 RESID 50 (Q): H 8.206 8.206 8.430 -0.224 RESID 51 (S): N 117.680 117.680 115.338 2.342 RESID 51 (S): HA 4.209 4.209 4.214 -0.005 RESID 51 (S): CA 62.766 62.766 61.181 1.585 RESID 51 (S): CB 63.014 63.014 62.893 0.121 RESID 51 (S): H 8.394 8.394 7.790 0.604 RESID 52 (I): N 123.233 123.233 121.793 1.440 RESID 52 (I): HA 3.563 3.563 3.881 -0.318 RESID 52 (I): CA 64.881 64.881 63.880 1.001 RESID 52 (I): CB 37.871 37.871 37.988 -0.117 RESID 52 (I): H 8.135 8.135 7.640 0.495 RESID 53 (Q): N 119.911 119.911 120.041 -0.130 RESID 53 (Q): HA 3.925 3.925 3.978 -0.053 RESID 53 (Q): CA 59.571 59.571 59.162 0.409 RESID 53 (Q): CB 27.933 27.933 28.290 -0.356 RESID 53 (Q): H 8.600 8.600 8.613 -0.013 RESID 54 (S): N 115.414 115.414 114.621 0.793 RESID 54 (S): HA 4.308 4.308 4.234 0.074 RESID 54 (S): CA 61.468 61.468 61.342 0.126 RESID 54 (S): CB 62.950 62.950 63.218 -0.267 RESID 54 (S): H 8.304 8.304 7.926 0.378 RESID 55 (L): N 121.576 121.576 124.212 -2.636 RESID 55 (L): HA 4.065 4.065 4.041 0.024 RESID 55 (L): CA 57.713 57.713 57.553 0.160 RESID 55 (L): CB 42.353 42.353 41.574 0.779 RESID 55 (L): H 7.881 7.881 7.327 0.554 RESID 56 (A): N 121.244 121.244 119.481 1.763 RESID 56 (A): HA 4.232 4.232 4.207 0.025 RESID 56 (A): CA 54.401 54.401 53.790 0.611 RESID 56 (A): CB 18.262 18.262 18.845 -0.583 RESID 56 (A): H 8.007 8.007 8.151 -0.144 RESID 57 (A): N 121.370 121.370 120.306 1.064 RESID 57 (A): HA 4.213 4.213 4.134 0.079 RESID 57 (A): CA 54.516 54.516 54.002 0.514 RESID 57 (A): CB 18.540 18.540 19.232 -0.692 RESID 57 (A): H 8.026 8.026 7.253 0.773 RESID 58 (Q): N 114.464 114.464 116.697 -2.233 RESID 58 (Q): HA 4.344 4.344 4.188 0.156 RESID 58 (Q): CA 56.027 56.027 56.698 -0.671 RESID 58 (Q): CB 29.687 29.687 29.254 0.433 RESID 58 (Q): H 7.759 7.759 8.014 -0.255 RESID 59 (G): N 108.318 108.318 108.294 0.024 RESID 59 (G): CA 46.136 46.136 45.466 0.670 RESID 59 (G): H 7.905 7.905 7.816 0.089 RESID 60 (R): N 118.325 118.325 120.056 -1.731 RESID 60 (R): HA 4.526 4.526 4.566 -0.040 RESID 60 (R): CA 55.728 55.728 54.989 0.739 RESID 60 (R): CB 31.690 31.690 31.755 -0.065 RESID 60 (R): H 8.097 8.097 8.052 0.045 RESID 61 (T): N 116.640 116.640 115.652 0.988 RESID 61 (T): HA 4.782 4.782 4.538 0.244 RESID 61 (T): CA 63.339 63.339 61.856 1.483 RESID 61 (T): CB 68.819 68.819 70.428 -1.609 RESID 61 (T): H 8.038 8.038 8.316 -0.278 RESID 62 (S): N 119.882 119.882 121.511 -1.629 RESID 62 (S): HA 4.899 4.899 4.868 0.031 RESID 62 (S): CA 56.263 56.263 55.999 0.264 RESID 62 (S): CB 63.827 63.827 63.405 0.422 RESID 62 (S): H 7.792 7.792 8.546 -0.754 RESID 63 (P): HA 4.299 4.299 4.335 -0.036 RESID 63 (P): CA 65.816 65.816 65.272 0.544 RESID 63 (P): CB 32.217 32.217 31.907 0.310 RESID 64 (N): HA 4.547 4.547 4.497 0.050 RESID 64 (N): CA 56.195 56.195 55.914 0.281 RESID 64 (N): CB 38.070 38.070 37.786 0.284 RESID 65 (K): N 121.063 121.063 118.751 2.312 RESID 65 (K): HA 4.182 4.182 4.074 0.108 RESID 65 (K): CA 58.552 58.552 58.736 -0.184 RESID 65 (K): CB 32.707 32.707 32.411 0.296 RESID 65 (K): H 7.762 7.762 7.834 -0.072 RESID 66 (L): N 119.082 119.082 118.701 0.381 RESID 66 (L): HA 4.063 4.063 4.361 -0.298 RESID 66 (L): CA 57.998 57.998 57.578 0.421 RESID 66 (L): CB 41.461 41.461 41.604 -0.143 RESID 66 (L): H 7.934 7.934 7.414 0.520 RESID 67 (Q): N 119.220 119.220 116.133 3.087 RESID 67 (Q): HA 4.207 4.207 4.415 -0.207 RESID 67 (Q): CA 59.087 59.087 56.952 2.135 RESID 67 (Q): CB 28.215 28.215 28.160 0.055 RESID 67 (Q): H 8.201 8.201 7.778 0.423 RESID 68 (A): N 121.749 121.749 122.233 -0.484 RESID 68 (A): HA 4.179 4.179 4.387 -0.208 RESID 68 (A): CA 55.275 55.275 54.223 1.052 RESID 68 (A): CB 18.105 18.105 20.495 -2.390 RESID 68 (A): H 7.739 7.739 7.936 -0.197 RESID 69 (L): N 120.591 120.591 119.150 1.441 RESID 69 (L): HA 3.995 3.995 3.943 0.052 RESID 69 (L): CA 57.974 57.974 57.507 0.467 RESID 69 (L): CB 41.338 41.338 41.064 0.274 RESID 69 (L): H 7.888 7.888 8.725 -0.837 RESID 70 (N): N 119.586 119.586 118.242 1.344 RESID 70 (N): HA 4.531 4.531 5.274 -0.743 RESID 70 (N): CA 57.020 57.020 56.319 0.701 RESID 70 (N): CB 38.848 38.848 38.101 0.747 RESID 70 (N): H 8.356 8.356 8.133 0.223 RESID 71 (M): N 117.354 117.354 119.388 -2.034 RESID 71 (M): HA 4.271 4.271 4.471 -0.200 RESID 71 (M): CA 59.088 59.088 58.221 0.867 RESID 71 (M): CB 32.746 32.746 32.527 0.219 RESID 71 (M): H 8.207 8.207 7.534 0.673 RESID 72 (A): N 123.354 123.354 124.319 -0.965 RESID 72 (A): HA 4.074 4.074 3.868 0.206 RESID 72 (A): CA 55.127 55.127 55.380 -0.253 RESID 72 (A): CB 18.157 18.157 18.308 -0.151 RESID 72 (A): H 8.075 8.075 8.051 0.024 RESID 73 (F): N 120.968 120.968 116.607 4.361 RESID 73 (F): HA 4.518 4.518 4.334 0.184 RESID 73 (F): CA 59.432 59.432 59.051 0.381 RESID 73 (F): CB 39.597 39.597 37.990 1.607 RESID 73 (F): H 8.546 8.546 7.886 0.660 RESID 74 (A): N 119.865 119.865 122.649 -2.784 RESID 74 (A): HA 3.741 3.741 3.647 0.094 RESID 74 (A): CA 55.394 55.394 54.608 0.786 RESID 74 (A): CB 20.409 20.409 17.505 2.904 RESID 74 (A): H 8.593 8.593 7.253 1.340 RESID 75 (S): N 112.870 112.870 114.133 -1.263 RESID 75 (S): HA 3.581 3.581 3.939 -0.358 RESID 75 (S): CA 61.879 61.879 61.301 0.578 RESID 75 (S): CB 62.010 62.010 62.132 -0.122 RESID 75 (S): H 8.501 8.501 8.085 0.416 RESID 76 (S): N 118.492 118.492 117.780 0.712 RESID 76 (S): HA 4.301 4.301 4.183 0.118 RESID 76 (S): CA 62.748 62.748 61.245 1.503 RESID 76 (S): CB 63.013 63.013 63.308 -0.295 RESID 76 (S): H 8.152 8.152 7.626 0.526 RESID 77 (M): N 120.358 120.358 120.414 -0.056 RESID 77 (M): HA 3.999 3.999 4.301 -0.302 RESID 77 (M): CA 60.024 60.024 58.730 1.294 RESID 77 (M): CB 34.657 34.657 32.574 2.083 RESID 77 (M): H 8.130 8.130 8.099 0.031 RESID 78 (A): N 121.547 121.547 123.467 -1.920 RESID 78 (A): HA 3.926 3.926 4.044 -0.118 RESID 78 (A): CA 55.596 55.596 55.600 -0.004 RESID 78 (A): CB 20.399 20.399 17.938 2.461 RESID 78 (A): H 8.534 8.534 8.047 0.487 RESID 79 (E): N 116.654 116.654 116.625 0.029 RESID 79 (E): HA 3.980 3.980 4.086 -0.106 RESID 79 (E): CA 59.402 59.402 58.794 0.608 RESID 79 (E): CB 29.823 29.823 29.775 0.048 RESID 79 (E): H 7.557 7.557 7.669 -0.112 RESID 80 (I): N 118.293 118.293 117.768 0.525 RESID 80 (I): HA 3.958 3.958 4.015 -0.057 RESID 80 (I): CA 63.785 63.785 63.978 -0.193 RESID 80 (I): CB 38.307 38.307 38.386 -0.079 RESID 80 (I): H 7.239 7.239 7.309 -0.070 RESID 81 (A): N 121.511 121.511 123.011 -1.500 RESID 81 (A): HA 3.960 3.960 3.975 -0.015 RESID 81 (A): CA 54.738 54.738 54.576 0.162 RESID 81 (A): CB 17.957 17.957 18.383 -0.425 RESID 81 (A): H 8.595 8.595 8.689 -0.094 RESID 82 (A): N 116.183 116.183 117.454 -1.271 RESID 82 (A): HA 4.288 4.288 4.308 -0.020 RESID 82 (A): CA 52.601 52.601 51.408 1.192 RESID 82 (A): CB 19.394 19.394 18.706 0.688 RESID 82 (A): H 8.001 8.001 7.528 0.473 RESID 83 (S): N 113.212 113.212 115.568 -2.356 RESID 83 (S): HA 4.319 4.319 4.406 -0.087 RESID 83 (S): CA 59.243 59.243 58.447 0.796 RESID 83 (S): CB 63.971 63.971 63.907 0.064 RESID 83 (S): H 7.391 7.391 7.542 -0.151 RESID 84 (E): N 123.385 123.385 126.734 -3.349 RESID 84 (E): HA 4.431 4.431 4.411 0.020 RESID 84 (E): CA 56.656 56.656 56.221 0.435 RESID 84 (E): CB 30.576 30.576 30.437 0.139 RESID 84 (E): H 8.421 8.421 8.626 -0.205 RESID 85 (E): N 121.674 121.674 123.847 -2.173 RESID 85 (E): HA 4.274 4.274 4.544 -0.270 RESID 85 (E): CA 57.127 57.127 55.111 2.016 RESID 85 (E): CB 30.191 30.191 30.773 -0.582 RESID 85 (E): H 8.407 8.407 8.556 -0.149 RESID 86 (G): N 110.617 110.617 108.801 1.816 RESID 86 (G): CA 45.724 45.724 44.826 0.898 RESID 86 (G): H 8.564 8.564 8.762 -0.198 RESID 87 (G): N 108.562 108.562 108.515 0.047 RESID 87 (G): CA 45.466 45.466 44.589 0.877 RESID 87 (G): H 8.257 8.257 7.198 1.059 RESID 88 (G): N 107.890 107.890 107.021 0.869 RESID 88 (G): CA 44.884 44.884 44.718 0.166 RESID 88 (G): H 8.100 8.100 7.887 0.213 RESID 89 (S): N 115.889 115.889 115.582 0.307 RESID 89 (S): HA 4.594 4.594 4.333 0.261 RESID 89 (S): CA 57.382 57.382 58.288 -0.907 RESID 89 (S): CB 65.271 65.271 64.331 0.940 RESID 89 (S): H 8.474 8.474 8.312 0.162 RESID 90 (L): N 124.688 124.688 123.671 1.017 RESID 90 (L): HA 4.124 4.124 4.167 -0.043 RESID 90 (L): CA 58.560 58.560 57.917 0.643 RESID 90 (L): CB 41.418 41.418 41.934 -0.516 RESID 90 (L): H 8.867 8.867 8.695 0.172 RESID 91 (S): N 114.045 114.045 114.131 -0.086 RESID 91 (S): CA 61.331 61.331 62.231 -0.900 RESID 91 (S): CB 62.080 62.080 62.758 -0.678 RESID 91 (S): H 8.501 8.501 8.512 -0.011 RESID 92 (T): N 121.036 121.036 118.401 2.635 RESID 92 (T): HA 4.006 4.006 4.123 -0.117 RESID 92 (T): CA 66.537 66.537 66.052 0.485 RESID 92 (T): CB 68.326 68.326 68.698 -0.372 RESID 92 (T): H 7.818 7.818 7.755 0.063 RESID 93 (K): N 120.426 120.426 122.772 -2.346 RESID 93 (K): HA 3.789 3.789 3.584 0.205 RESID 93 (K): CA 61.114 61.114 59.518 1.596 RESID 93 (K): CB 33.469 33.469 31.538 1.931 RESID 93 (K): H 8.146 8.146 8.260 -0.114 RESID 94 (T): N 111.775 111.775 112.157 -0.382 RESID 94 (T): HA 3.933 3.933 4.133 -0.200 RESID 94 (T): CA 67.228 67.228 66.526 0.702 RESID 94 (T): CB 68.083 68.083 67.934 0.149 RESID 94 (T): H 8.881 8.881 8.276 0.605 RESID 95 (S): N 119.066 119.066 118.768 0.298 RESID 95 (S): HA 4.397 4.397 4.161 0.236 RESID 95 (S): CA 62.060 62.060 62.252 -0.192 RESID 95 (S): CB 62.693 62.693 62.704 -0.011 RESID 95 (S): H 8.134 8.134 7.719 0.415 RESID 96 (S): N 121.588 121.588 118.743 2.845 RESID 96 (S): HA 4.462 4.462 4.335 0.127 RESID 96 (S): CA 62.623 62.623 62.377 0.246 RESID 96 (S): CB 62.866 62.866 63.107 -0.241 RESID 96 (S): H 8.642 8.642 7.930 0.712 RESID 97 (I): N 122.467 122.467 123.148 -0.681 RESID 97 (I): HA 3.797 3.797 3.853 -0.056 RESID 97 (I): CA 66.834 66.834 66.042 0.792 RESID 97 (I): CB 38.715 38.715 37.886 0.828 RESID 97 (I): H 8.482 8.482 8.385 0.097 RESID 98 (A): N 122.100 122.100 122.111 -0.011 RESID 98 (A): HA 4.054 4.054 4.003 0.051 RESID 98 (A): CA 56.228 56.228 55.580 0.649 RESID 98 (A): CB 18.417 18.417 18.215 0.202 RESID 98 (A): H 8.437 8.437 8.427 0.010 RESID 99 (S): N 115.737 115.737 115.366 0.371 RESID 99 (S): HA 4.366 4.366 4.169 0.197 RESID 99 (S): CA 62.029 62.029 62.441 -0.412 RESID 99 (S): CB 63.230 63.230 63.006 0.224 RESID 99 (S): H 8.658 8.658 7.724 0.934 RESID 100 (A): N 124.292 124.292 125.064 -0.772 RESID 100 (A): HA 4.245 4.245 4.001 0.244 RESID 100 (A): CA 55.391 55.391 55.268 0.123 RESID 100 (A): CB 18.492 18.492 18.331 0.161 RESID 100 (A): H 8.976 8.976 8.396 0.580 RESID 101 (M): N 119.143 119.143 118.064 1.079 RESID 101 (M): HA 4.054 4.054 4.157 -0.103 RESID 101 (M): CA 61.026 61.026 59.975 1.051 RESID 101 (M): CB 34.483 34.483 32.828 1.655 RESID 101 (M): H 9.063 9.063 8.307 0.756 RESID 102 (S): N 116.778 116.778 116.216 0.562 RESID 102 (S): HA 4.363 4.363 4.133 0.230 RESID 102 (S): CA 63.348 63.348 62.218 1.130 RESID 102 (S): CB 62.593 62.593 63.021 -0.428 RESID 102 (S): H 8.693 8.693 8.492 0.201 RESID 103 (N): N 117.982 117.982 119.029 -1.047 RESID 103 (N): HA 4.464 4.464 4.529 -0.065 RESID 103 (N): CA 56.662 56.662 55.931 0.731 RESID 103 (N): CB 38.517 38.517 38.700 -0.183 RESID 103 (N): H 8.108 8.108 8.488 -0.380 RESID 104 (A): N 122.272 122.272 122.483 -0.211 RESID 104 (A): HA 4.240 4.240 4.120 0.120 RESID 104 (A): CA 54.843 54.843 55.084 -0.241 RESID 104 (A): CB 18.233 18.233 18.601 -0.368 RESID 104 (A): H 7.892 7.892 8.080 -0.188 RESID 105 (F): N 119.096 119.096 120.028 -0.932 RESID 105 (F): HA 4.400 4.400 4.641 -0.241 RESID 105 (F): CA 63.843 63.843 59.516 4.327 RESID 105 (F): CB 39.487 39.487 39.702 -0.215 RESID 105 (F): H 8.580 8.580 8.732 -0.152 RESID 106 (L): N 121.540 121.540 118.481 3.059 RESID 106 (L): HA 3.736 3.736 4.039 -0.303 RESID 106 (L): CA 59.156 59.156 57.408 1.748 RESID 106 (L): CB 41.335 41.335 41.565 -0.230 RESID 106 (L): H 8.226 8.226 7.779 0.447 RESID 107 (Q): N 114.603 114.603 117.604 -3.001 RESID 107 (Q): HA 4.190 4.190 4.286 -0.096 RESID 107 (Q): CA 57.418 57.418 57.867 -0.449 RESID 107 (Q): CB 29.491 29.491 28.721 0.770 RESID 107 (Q): H 8.132 8.132 8.128 0.004 RESID 108 (T): N 108.290 108.290 111.732 -3.442 RESID 108 (T): HA 4.518 4.518 4.219 0.299 RESID 108 (T): CA 62.483 62.483 64.406 -1.923 RESID 108 (T): CB 70.390 70.390 68.950 1.440 RESID 108 (T): H 7.726 7.726 7.619 0.107 RESID 109 (T): N 113.407 113.407 112.605 0.802 RESID 109 (T): HA 4.586 4.586 4.337 0.249 RESID 109 (T): CA 62.325 62.325 61.347 0.978 RESID 109 (T): CB 70.696 70.696 70.009 0.687 RESID 109 (T): H 8.907 8.907 7.334 1.573 RESID 110 (G): N 109.267 109.267 109.942 -0.675 RESID 110 (G): CA 45.568 45.568 45.361 0.207 RESID 110 (G): H 8.361 8.361 7.819 0.542 RESID 111 (V): N 119.375 119.375 121.009 -1.634 RESID 111 (V): HA 4.255 4.255 4.307 -0.052 RESID 111 (V): CA 60.882 60.882 61.204 -0.322 RESID 111 (V): CB 35.436 35.436 34.339 1.097 RESID 111 (V): H 7.784 7.784 7.525 0.259 RESID 112 (V): N 125.327 125.327 122.970 2.357 RESID 112 (V): HA 3.212 3.212 4.556 -1.344 RESID 112 (V): CA 64.479 64.479 60.044 4.435 RESID 112 (V): CB 32.696 32.696 34.264 -1.568 RESID 112 (V): H 8.747 8.747 8.168 0.579 RESID 113 (N): HA 4.502 4.502 4.959 -0.457 RESID 113 (N): CA 50.193 50.193 52.351 -2.158 RESID 113 (N): CB 37.122 37.122 39.998 -2.876 RESID 114 (Q): N 124.067 124.067 124.499 -0.432 RESID 114 (Q): HA 3.937 3.937 4.253 -0.316 RESID 114 (Q): CA 59.418 59.418 59.968 -0.550 RESID 114 (Q): CB 26.547 26.547 27.003 -0.456 RESID 114 (Q): H 8.394 8.394 9.052 -0.658 RESID 115 (P): HA 4.250 4.250 4.255 -0.005 RESID 115 (P): CA 66.672 66.672 65.654 1.018 RESID 115 (P): CB 31.299 31.299 31.131 0.168 RESID 116 (F): N 117.820 117.820 119.471 -1.651 RESID 116 (F): HA 4.202 4.202 4.186 0.016 RESID 116 (F): CA 61.331 61.331 61.666 -0.335 RESID 116 (F): CB 39.519 39.519 38.871 0.648 RESID 116 (F): H 7.268 7.268 8.084 -0.816 RESID 117 (I): N 119.434 119.434 118.664 0.770 RESID 117 (I): HA 3.534 3.534 3.379 0.155 RESID 117 (I): CA 65.747 65.747 65.176 0.571 RESID 117 (I): CB 38.195 38.195 37.619 0.576 RESID 117 (I): H 7.641 7.641 7.634 0.007 RESID 118 (N): N 119.834 119.834 118.952 0.882 RESID 118 (N): HA 4.313 4.313 4.508 -0.195 RESID 118 (N): CA 55.701 55.701 55.631 0.070 RESID 118 (N): CB 37.521 37.521 37.925 -0.404 RESID 118 (N): H 8.985 8.985 7.803 1.182 RESID 119 (E): N 121.164 121.164 121.608 -0.444 RESID 119 (E): HA 4.023 4.023 4.043 -0.020 RESID 119 (E): CA 59.637 59.637 59.358 0.279 RESID 119 (E): CB 29.716 29.716 29.409 0.307 RESID 119 (E): H 8.090 8.090 8.446 -0.356 RESID 120 (I): N 117.906 117.906 118.196 -0.290 RESID 120 (I): HA 3.754 3.754 3.605 0.149 RESID 120 (I): CA 62.968 62.968 64.464 -1.496 RESID 120 (I): CB 35.814 35.814 36.507 -0.693 RESID 120 (I): H 8.025 8.025 8.397 -0.372 RESID 121 (T): N 112.720 112.720 112.485 0.235 RESID 121 (T): HA 3.767 3.767 3.896 -0.129 RESID 121 (T): CA 67.203 67.203 66.605 0.598 RESID 121 (T): CB 68.380 68.380 68.088 0.292 RESID 121 (T): H 8.665 8.665 7.868 0.797 RESID 122 (Q): N 123.165 123.165 121.494 1.671 RESID 122 (Q): HA 4.088 4.088 4.070 0.018 RESID 122 (Q): CA 59.262 59.262 58.654 0.608 RESID 122 (Q): CB 28.161 28.161 28.452 -0.291 RESID 122 (Q): H 8.128 8.128 7.520 0.608 RESID 123 (L): N 120.702 120.702 120.938 -0.236 RESID 123 (L): HA 3.923 3.923 3.687 0.236 RESID 123 (L): CA 58.118 58.118 57.682 0.436 RESID 123 (L): CB 42.990 42.990 40.236 2.754 RESID 123 (L): H 8.173 8.173 8.245 -0.072 RESID 124 (V): N 118.840 118.840 118.922 -0.082 RESID 124 (V): HA 3.615 3.615 3.904 -0.289 RESID 124 (V): CA 67.324 67.324 66.328 0.996 RESID 124 (V): CB 31.553 31.553 30.622 0.931 RESID 124 (V): H 8.742 8.742 8.553 0.189 RESID 125 (S): N 112.613 112.613 115.235 -2.622 RESID 125 (S): HA 4.050 4.050 4.121 -0.071 RESID 125 (S): CA 62.568 62.568 62.020 0.548 RESID 125 (S): CB 62.960 62.960 62.882 0.078 RESID 125 (S): H 7.883 7.883 7.731 0.152 RESID 126 (M): N 120.939 120.939 120.855 0.084 RESID 126 (M): HA 4.052 4.052 4.076 -0.024 RESID 126 (M): CA 59.009 59.009 57.579 1.430 RESID 126 (M): CB 32.780 32.780 31.771 1.009 RESID 126 (M): H 8.091 8.091 8.207 -0.116 RESID 127 (F): N 118.732 118.732 118.247 0.485 RESID 127 (F): HA 4.465 4.465 4.427 0.038 RESID 127 (F): CA 60.596 60.596 60.308 0.288 RESID 127 (F): CB 38.911 38.911 37.518 1.393 RESID 127 (F): H 8.755 8.755 8.604 0.151 RESID 128 (A): N 121.647 121.647 122.854 -1.207 RESID 128 (A): HA 4.217 4.217 4.029 0.189 RESID 128 (A): CA 54.504 54.504 54.796 -0.292 RESID 128 (A): CB 19.557 19.557 18.351 1.206 RESID 128 (A): H 8.638 8.638 7.888 0.750 RESID 129 (Q): N 115.892 115.892 117.621 -1.729 RESID 129 (Q): HA 4.223 4.223 4.115 0.108 RESID 129 (Q): CA 57.240 57.240 58.257 -1.016 RESID 129 (Q): CB 29.377 29.377 28.718 0.659 RESID 129 (Q): H 7.789 7.789 7.713 0.076 RESID 130 (A): N 122.349 122.349 119.755 2.594 RESID 130 (A): HA 4.271 4.271 4.237 0.034 RESID 130 (A): CA 53.907 53.907 52.904 1.003 RESID 130 (A): CB 18.985 18.985 19.435 -0.450 RESID 130 (A): H 7.791 7.791 7.934 -0.143 RESID 131 (G): N 106.497 106.497 107.185 -0.688 RESID 131 (G): CA 45.772 45.772 45.270 0.502 RESID 131 (G): H 8.157 8.157 8.212 -0.055 RESID 132 (M): N 119.229 119.229 113.084 6.145 RESID 132 (M): HA 4.473 4.473 4.824 -0.350 RESID 132 (M): CA 55.973 55.973 54.484 1.489 RESID 132 (M): CB 33.129 33.129 34.627 -1.498 RESID 132 (M): H 7.929 7.929 7.366 0.563 RESID 133 (N): N 118.982 118.982 120.061 -1.079 RESID 133 (N): HA 4.741 4.741 4.642 0.099 RESID 133 (N): CA 53.368 53.368 52.724 0.644 RESID 133 (N): CB 39.349 39.349 40.078 -0.729 RESID 133 (N): H 8.334 8.334 8.653 -0.319 RESID 134 (D): N 120.983 120.983 122.103 -1.120 RESID 134 (D): HA 4.643 4.643 4.615 0.028 RESID 134 (D): CA 54.507 54.507 55.311 -0.804 RESID 134 (D): CB 41.283 41.283 41.051 0.232 RESID 134 (D): H 8.282 8.282 8.879 -0.597 RESID 135 (V): N 119.922 119.922 123.005 -3.083 RESID 135 (V): HA 4.197 4.197 4.062 0.135 RESID 135 (V): CA 62.327 62.327 63.073 -0.746 RESID 135 (V): CB 32.714 32.714 29.215 3.499 RESID 135 (V): H 8.080 8.080 8.266 -0.186 RESID 136 (S): N 119.994 119.994 116.592 3.402 RESID 136 (S): HA 4.459 4.459 4.598 -0.139 RESID 136 (S): CA 58.412 58.412 58.615 -0.203 RESID 136 (S): CB 64.068 64.068 64.520 -0.452 RESID 136 (S): H 8.397 8.397 8.523 -0.126 N HA C CA CB H RESID 4 (N): 4.212 ----- ----- 2.391 ----- 0.365 RESID 6 (H): ----- -0.080 ----- 1.214 0.495 ----- RESID 7 (T): -4.591 0.211 ----- -0.976 1.567 0.486 RESID 8 (T): -6.579 0.350 ----- -0.616 0.680 0.296 RESID 9 (P): ----- -0.101 ----- -0.203 -0.046 ----- RESID 10 (W): -2.691 0.216 ----- -1.664 2.098 -0.330 RESID 11 (T): -6.266 -0.164 ----- -0.469 0.414 -0.379 RESID 12 (N): -1.679 0.000 ----- 0.598 -0.887 -0.295 RESID 13 (P): ----- -0.143 ----- -0.082 0.411 ----- RESID 14 (G): 0.864 ----- ----- 0.150 ----- -0.277 RESID 15 (L): 1.603 0.241 ----- 0.345 -0.013 -0.170 RESID 16 (A): -1.159 -0.132 ----- 0.757 1.250 -0.187 RESID 17 (E): -2.276 -0.002 ----- -0.320 0.271 -0.315 RESID 18 (N): 0.216 0.067 ----- -0.194 -0.463 -0.414 RESID 19 (F): -0.140 -0.328 ----- 0.460 0.275 0.716 RESID 20 (M): 0.338 0.561 ----- -0.069 0.496 0.224 RESID 21 (N): -0.227 0.044 ----- -0.525 -0.536 -0.085 RESID 22 (S): -0.593 -0.046 ----- 0.275 -0.155 -0.278 RESID 23 (F): 0.510 -0.114 ----- -0.335 0.267 0.482 RESID 24 (M): -2.116 0.527 ----- -3.408 -2.151 -0.141 RESID 25 (Q): 3.553 0.024 ----- 0.931 -0.348 -0.029 RESID 26 (G): 0.694 ----- ----- 0.721 ----- 0.010 RESID 27 (L): 2.668 -0.453 ----- 1.655 0.545 0.637 RESID 28 (S): -4.672 -0.137 ----- 1.496 0.712 0.087 RESID 29 (S): -0.959 0.286 ----- -0.648 1.151 0.152 RESID 30 (M): 0.501 0.075 ----- 1.724 0.982 0.134 RESID 31 (P): ----- 0.129 ----- -1.593 0.813 ----- RESID 32 (G): -0.936 ----- ----- -0.453 ----- 0.383 RESID 33 (F): -1.668 0.047 ----- -0.216 -0.372 0.425 RESID 34 (T): -2.194 -0.229 ----- -0.054 -0.361 -0.156 RESID 35 (A): -4.117 0.069 ----- 0.529 0.047 0.100 RESID 36 (S): -0.179 0.054 ----- 0.059 -0.112 0.159 RESID 37 (Q): 1.925 0.049 ----- 0.424 0.706 -0.529 RESID 38 (L): -0.139 -0.168 ----- 1.299 0.393 0.812 RESID 39 (D): 2.342 0.149 ----- 0.109 -0.638 0.258 RESID 40 (D): 2.730 0.044 ----- 1.308 -0.912 0.601 RESID 41 (M): 2.182 0.024 ----- -0.988 -0.846 0.856 RESID 42 (S): 1.117 0.120 ----- 0.058 0.107 0.453 RESID 43 (T): 0.059 -0.044 ----- -0.300 0.004 0.240 RESID 44 (I): 1.220 0.319 ----- -0.825 0.669 0.450 RESID 45 (A): 2.428 0.060 ----- 0.955 0.521 0.376 RESID 46 (Q): -1.027 0.089 ----- 0.389 -0.062 0.048 RESID 47 (S): -0.539 0.070 ----- 0.342 -0.188 -0.118 RESID 48 (M): 1.961 0.075 ----- 0.114 -0.418 0.439 RESID 49 (V): -1.189 -0.255 ----- 1.161 0.137 -0.151 RESID 50 (Q): 0.385 0.081 ----- 0.852 0.503 -0.224 RESID 51 (S): 2.342 -0.005 ----- 1.585 0.121 0.604 RESID 52 (I): 1.440 -0.318 ----- 1.001 -0.117 0.495 RESID 53 (Q): -0.130 -0.053 ----- 0.409 -0.356 -0.013 RESID 54 (S): 0.793 0.074 ----- 0.126 -0.267 0.378 RESID 55 (L): -2.636 0.024 ----- 0.160 0.779 0.554 RESID 56 (A): 1.763 0.025 ----- 0.611 -0.583 -0.144 RESID 57 (A): 1.064 0.079 ----- 0.514 -0.692 0.773 RESID 58 (Q): -2.233 0.156 ----- -0.671 0.433 -0.255 RESID 59 (G): 0.024 ----- ----- 0.670 ----- 0.089 RESID 60 (R): -1.731 -0.040 ----- 0.739 -0.065 0.045 RESID 61 (T): 0.988 0.244 ----- 1.483 -1.609 -0.278 RESID 62 (S): -1.629 0.031 ----- 0.264 0.422 -0.754 RESID 63 (P): ----- -0.036 ----- 0.544 0.310 ----- RESID 64 (N): ----- 0.050 ----- 0.281 0.284 ----- RESID 65 (K): 2.312 0.108 ----- -0.184 0.296 -0.072 RESID 66 (L): 0.381 -0.298 ----- 0.421 -0.143 0.520 RESID 67 (Q): 3.087 -0.207 ----- 2.135 0.055 0.423 RESID 68 (A): -0.484 -0.208 ----- 1.052 -2.390 -0.197 RESID 69 (L): 1.441 0.052 ----- 0.467 0.274 -0.837 RESID 70 (N): 1.344 -0.743 ----- 0.701 0.747 0.223 RESID 71 (M): -2.034 -0.200 ----- 0.867 0.219 0.673 RESID 72 (A): -0.965 0.206 ----- -0.253 -0.151 0.024 RESID 73 (F): 4.361 0.184 ----- 0.381 1.607 0.660 RESID 74 (A): -2.784 0.094 ----- 0.786 2.904 1.340 RESID 75 (S): -1.263 -0.358 ----- 0.578 -0.122 0.416 RESID 76 (S): 0.712 0.118 ----- 1.503 -0.295 0.526 RESID 77 (M): -0.056 -0.302 ----- 1.294 2.083 0.031 RESID 78 (A): -1.920 -0.118 ----- -0.004 2.461 0.487 RESID 79 (E): 0.029 -0.106 ----- 0.608 0.048 -0.112 RESID 80 (I): 0.525 -0.057 ----- -0.193 -0.079 -0.070 RESID 81 (A): -1.500 -0.015 ----- 0.162 -0.425 -0.094 RESID 82 (A): -1.271 -0.020 ----- 1.192 0.688 0.473 RESID 83 (S): -2.356 -0.087 ----- 0.796 0.064 -0.151 RESID 84 (E): -3.349 0.020 ----- 0.435 0.139 -0.205 RESID 85 (E): -2.173 -0.270 ----- 2.016 -0.582 -0.149 RESID 86 (G): 1.816 ----- ----- 0.898 ----- -0.198 RESID 87 (G): 0.047 ----- ----- 0.877 ----- 1.059 RESID 88 (G): 0.869 ----- ----- 0.166 ----- 0.213 RESID 89 (S): 0.307 0.261 ----- -0.907 0.940 0.162 RESID 90 (L): 1.017 -0.043 ----- 0.643 -0.516 0.172 RESID 91 (S): -0.086 ----- ----- -0.900 -0.678 -0.011 RESID 92 (T): 2.635 -0.117 ----- 0.485 -0.372 0.063 RESID 93 (K): -2.346 0.205 ----- 1.596 1.931 -0.114 RESID 94 (T): -0.382 -0.200 ----- 0.702 0.149 0.605 RESID 95 (S): 0.298 0.236 ----- -0.192 -0.011 0.415 RESID 96 (S): 2.845 0.127 ----- 0.246 -0.241 0.712 RESID 97 (I): -0.681 -0.056 ----- 0.792 0.828 0.097 RESID 98 (A): -0.011 0.051 ----- 0.649 0.202 0.010 RESID 99 (S): 0.371 0.197 ----- -0.412 0.224 0.934 RESID 100 (A): -0.772 0.244 ----- 0.123 0.161 0.580 RESID 101 (M): 1.079 -0.103 ----- 1.051 1.655 0.756 RESID 102 (S): 0.562 0.230 ----- 1.130 -0.428 0.201 RESID 103 (N): -1.047 -0.065 ----- 0.731 -0.183 -0.380 RESID 104 (A): -0.211 0.120 ----- -0.241 -0.368 -0.188 RESID 105 (F): -0.932 -0.241 ----- 4.327 -0.215 -0.152 RESID 106 (L): 3.059 -0.303 ----- 1.748 -0.230 0.447 RESID 107 (Q): -3.001 -0.096 ----- -0.449 0.770 0.004 RESID 108 (T): -3.442 0.299 ----- -1.923 1.440 0.107 RESID 109 (T): 0.802 0.249 ----- 0.978 0.687 1.573 RESID 110 (G): -0.675 ----- ----- 0.207 ----- 0.542 RESID 111 (V): -1.634 -0.052 ----- -0.322 1.097 0.259 RESID 112 (V): 2.357 -1.344 ----- 4.435 -1.568 0.579 RESID 113 (N): ----- -0.457 ----- -2.158 -2.876 ----- RESID 114 (Q): -0.432 -0.316 ----- -0.550 -0.456 -0.658 RESID 115 (P): ----- -0.005 ----- 1.018 0.168 ----- RESID 116 (F): -1.651 0.016 ----- -0.335 0.648 -0.816 RESID 117 (I): 0.770 0.155 ----- 0.571 0.576 0.007 RESID 118 (N): 0.882 -0.195 ----- 0.070 -0.404 1.182 RESID 119 (E): -0.444 -0.020 ----- 0.279 0.307 -0.356 RESID 120 (I): -0.290 0.149 ----- -1.496 -0.693 -0.372 RESID 121 (T): 0.235 -0.129 ----- 0.598 0.292 0.797 RESID 122 (Q): 1.671 0.018 ----- 0.608 -0.291 0.608 RESID 123 (L): -0.236 0.236 ----- 0.436 2.754 -0.072 RESID 124 (V): -0.082 -0.289 ----- 0.996 0.931 0.189 RESID 125 (S): -2.622 -0.071 ----- 0.548 0.078 0.152 RESID 126 (M): 0.084 -0.024 ----- 1.430 1.009 -0.116 RESID 127 (F): 0.485 0.038 ----- 0.288 1.393 0.151 RESID 128 (A): -1.207 0.189 ----- -0.292 1.206 0.750 RESID 129 (Q): -1.729 0.108 ----- -1.016 0.659 0.076 RESID 130 (A): 2.594 0.034 ----- 1.003 -0.450 -0.143 RESID 131 (G): -0.688 ----- ----- 0.502 ----- -0.055 RESID 132 (M): 6.145 -0.350 ----- 1.489 -1.498 0.563 RESID 133 (N): -1.079 0.099 ----- 0.644 -0.729 -0.319 RESID 134 (D): -1.120 0.028 ----- -0.804 0.232 -0.597 RESID 135 (V): -3.083 0.135 ----- -0.746 3.499 -0.186 RESID 136 (S): 3.402 -0.139 ----- -0.203 -0.452 -0.126 DATA CS_STAT_INFO N RMS: 2.054 ppm Count: 124 Average Difference: 0.128 +/- 2.058 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 139 Average Difference: -0.000 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 133 Average Difference: -0.367 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 122 Average Difference: -0.199 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 124 Average Difference: -0.158 +/- 0.434 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.790 0.480 RESID 4 (N): N 124.122 124.122 121.631 2.491 RESID 4 (N): CA 54.827 54.827 52.163 2.664 RESID 4 (N): H 7.979 7.979 7.921 0.058 RESID 6 (H): HA 4.692 4.692 4.711 -0.019 RESID 6 (H): CA 56.068 56.068 56.022 0.046 RESID 6 (H): CB 31.102 31.102 30.785 0.317 RESID 7 (T): N 115.462 115.462 118.821 -3.359 RESID 7 (T): HA 4.312 4.312 4.412 -0.100 RESID 7 (T): CA 62.316 62.316 61.363 0.953 RESID 7 (T): CB 69.849 69.849 69.752 0.097 RESID 7 (T): H 8.132 8.132 8.762 -0.630 RESID 8 (T): N 115.752 115.752 114.760 0.992 RESID 8 (T): HA 4.164 4.164 4.240 -0.076 RESID 8 (T): CA 58.419 58.419 59.212 -0.793 RESID 8 (T): CB 69.385 69.385 69.015 0.370 RESID 8 (T): H 7.981 7.981 7.418 0.564 RESID 9 (P): HA 3.952 3.952 4.225 -0.273 RESID 9 (P): CA 63.035 63.035 63.122 -0.087 RESID 9 (P): CB 30.659 30.659 30.391 0.268 RESID 10 (W): N 111.703 111.703 115.766 -4.063 RESID 10 (W): HA 4.896 4.896 4.735 0.161 RESID 10 (W): CA 54.469 54.469 55.673 -1.204 RESID 10 (W): CB 31.246 31.246 29.562 1.684 RESID 10 (W): H 6.710 6.710 7.184 -0.474 RESID 11 (T): N 106.459 106.459 112.243 -5.784 RESID 11 (T): HA 3.893 3.893 4.244 -0.351 RESID 11 (T): CA 64.050 64.050 63.702 0.348 RESID 11 (T): CB 69.312 69.312 68.882 0.430 RESID 11 (T): H 7.197 7.197 7.652 -0.455 RESID 12 (N): N 116.465 116.465 119.288 -2.823 RESID 12 (N): HA 5.108 5.108 5.078 0.030 RESID 12 (N): CA 51.325 51.325 50.967 0.358 RESID 12 (N): CB 40.629 40.629 40.996 -0.367 RESID 12 (N): H 7.285 7.285 7.440 -0.155 RESID 13 (P): HA 4.199 4.199 4.532 -0.333 RESID 13 (P): CA 65.511 65.511 65.372 0.139 RESID 13 (P): CB 32.552 32.552 32.280 0.272 RESID 14 (G): N 109.155 109.155 107.105 2.050 RESID 14 (G): CA 47.154 47.154 46.839 0.315 RESID 14 (G): H 8.364 8.364 8.188 0.176 RESID 15 (L): N 124.654 124.654 122.817 1.837 RESID 15 (L): HA 4.337 4.337 3.973 0.364 RESID 15 (L): CA 57.547 57.547 57.187 0.360 RESID 15 (L): CB 41.670 41.670 41.665 0.005 RESID 15 (L): H 7.910 7.910 8.197 -0.287 RESID 16 (A): N 121.271 121.271 122.816 -1.545 RESID 16 (A): HA 4.004 4.004 4.143 -0.139 RESID 16 (A): CA 56.430 56.430 55.313 1.117 RESID 16 (A): CB 19.453 19.453 18.499 0.954 RESID 16 (A): H 8.440 8.440 8.415 0.025 RESID 17 (E): N 117.125 117.125 117.848 -0.723 RESID 17 (E): HA 3.961 3.961 4.015 -0.054 RESID 17 (E): CA 59.613 59.613 59.048 0.565 RESID 17 (E): CB 30.002 30.002 29.247 0.755 RESID 17 (E): H 7.971 7.971 8.001 -0.030 RESID 18 (N): N 118.526 118.526 119.153 -0.627 RESID 18 (N): HA 4.543 4.543 4.510 0.033 RESID 18 (N): CA 56.296 56.296 56.742 -0.446 RESID 18 (N): CB 38.322 38.322 38.804 -0.482 RESID 18 (N): H 8.071 8.071 7.861 0.210 RESID 19 (F): N 122.197 122.197 123.485 -1.288 RESID 19 (F): HA 3.875 3.875 3.945 -0.070 RESID 19 (F): CA 62.300 62.300 61.812 0.488 RESID 19 (F): CB 39.499 39.499 38.809 0.690 RESID 19 (F): H 9.658 9.658 8.894 0.764 RESID 20 (M): N 118.488 118.488 117.870 0.618 RESID 20 (M): HA 4.432 4.432 3.884 0.548 RESID 20 (M): CA 57.732 57.732 57.763 -0.031 RESID 20 (M): CB 31.999 31.999 31.430 0.569 RESID 20 (M): H 8.874 8.874 8.747 0.127 RESID 21 (N): N 118.434 118.434 118.832 -0.398 RESID 21 (N): HA 4.539 4.539 4.453 0.086 RESID 21 (N): CA 56.268 56.268 57.014 -0.746 RESID 21 (N): CB 37.986 37.986 38.449 -0.463 RESID 21 (N): H 8.468 8.468 8.472 -0.004 RESID 22 (S): N 116.181 116.181 116.248 -0.067 RESID 22 (S): HA 4.193 4.193 4.139 0.054 RESID 22 (S): CA 62.195 62.195 62.087 0.108 RESID 22 (S): CB 62.997 62.997 62.942 0.055 RESID 22 (S): H 7.936 7.936 8.345 -0.409 RESID 23 (F): N 125.045 125.045 124.516 0.529 RESID 23 (F): HA 4.014 4.014 4.062 -0.048 RESID 23 (F): CA 60.463 60.463 60.747 -0.284 RESID 23 (F): CB 38.969 38.969 39.043 -0.074 RESID 23 (F): H 9.054 9.054 8.442 0.612 RESID 24 (M): N 117.336 117.336 119.322 -1.986 RESID 24 (M): HA 4.029 4.029 3.647 0.382 RESID 24 (M): CA 56.117 56.117 58.610 -2.493 RESID 24 (M): CB 30.378 30.378 32.216 -1.838 RESID 24 (M): H 8.314 8.314 8.695 -0.381 RESID 25 (Q): N 120.286 120.286 116.759 3.527 RESID 25 (Q): HA 3.982 3.982 4.053 -0.071 RESID 25 (Q): CA 59.206 59.206 58.488 0.718 RESID 25 (Q): CB 28.304 28.304 28.362 -0.058 RESID 25 (Q): H 8.044 8.044 8.581 -0.537 RESID 26 (G): N 107.817 107.817 107.013 0.804 RESID 26 (G): CA 47.018 47.018 46.148 0.870 RESID 26 (G): H 8.101 8.101 7.910 0.191 RESID 27 (L): N 122.926 122.926 122.527 0.399 RESID 27 (L): HA 3.786 3.786 4.055 -0.269 RESID 27 (L): CA 57.394 57.394 56.484 0.910 RESID 27 (L): CB 42.108 42.108 41.175 0.933 RESID 27 (L): H 8.391 8.391 8.133 0.258 RESID 28 (S): N 109.497 109.497 113.913 -4.416 RESID 28 (S): HA 4.150 4.150 4.214 -0.064 RESID 28 (S): CA 61.223 61.223 60.269 0.954 RESID 28 (S): CB 63.390 63.390 62.863 0.527 RESID 28 (S): H 7.519 7.519 8.089 -0.570 RESID 29 (S): N 114.590 114.590 114.181 0.409 RESID 29 (S): HA 4.739 4.739 4.557 0.182 RESID 29 (S): CA 58.035 58.035 58.291 -0.256 RESID 29 (S): CB 64.626 64.626 63.541 1.085 RESID 29 (S): H 7.451 7.451 7.415 0.036 RESID 30 (M): N 122.408 122.408 122.887 -0.479 RESID 30 (M): HA 4.946 4.946 4.847 0.099 RESID 30 (M): CA 53.633 53.633 53.353 0.280 RESID 30 (M): CB 32.300 32.300 32.656 -0.356 RESID 30 (M): H 7.659 7.659 7.720 -0.061 RESID 31 (P): HA 4.668 4.668 4.411 0.257 RESID 31 (P): CA 62.950 62.950 63.325 -0.375 RESID 31 (P): CB 32.812 32.812 32.464 0.348 RESID 32 (G): N 106.245 106.245 106.870 -0.625 RESID 32 (G): CA 45.791 45.791 45.393 0.398 RESID 32 (G): H 8.407 8.407 8.560 -0.153 RESID 33 (F): N 116.330 116.330 122.690 -6.360 RESID 33 (F): HA 5.157 5.157 4.757 0.400 RESID 33 (F): CA 56.933 56.933 58.180 -1.247 RESID 33 (F): CB 42.112 42.112 40.185 1.927 RESID 33 (F): H 7.865 7.865 7.283 0.582 RESID 34 (T): N 113.680 113.680 116.606 -2.926 RESID 34 (T): HA 4.544 4.544 4.616 -0.072 RESID 34 (T): CA 60.409 60.409 60.485 -0.076 RESID 34 (T): CB 70.714 70.714 71.280 -0.566 RESID 34 (T): H 8.895 8.895 8.204 0.691 RESID 35 (A): N 123.074 123.074 126.466 -3.392 RESID 35 (A): HA 4.085 4.085 4.029 0.056 RESID 35 (A): CA 55.897 55.897 55.447 0.451 RESID 35 (A): CB 18.168 18.168 18.339 -0.171 RESID 35 (A): H 8.880 8.880 8.736 0.144 RESID 36 (S): N 112.915 112.915 114.085 -1.170 RESID 36 (S): HA 4.273 4.273 4.116 0.157 RESID 36 (S): CA 61.473 61.473 61.622 -0.149 RESID 36 (S): CB 62.441 62.441 62.757 -0.316 RESID 36 (S): H 8.413 8.413 8.409 0.004 RESID 37 (Q): N 121.627 121.627 121.218 0.409 RESID 37 (Q): HA 4.276 4.276 4.190 0.086 RESID 37 (Q): CA 58.708 58.708 58.950 -0.242 RESID 37 (Q): CB 29.193 29.193 28.709 0.484 RESID 37 (Q): H 7.639 7.639 7.804 -0.165 RESID 38 (L): N 119.757 119.757 120.126 -0.369 RESID 38 (L): HA 3.827 3.827 4.006 -0.179 RESID 38 (L): CA 57.999 57.999 57.223 0.776 RESID 38 (L): CB 41.026 41.026 40.478 0.548 RESID 38 (L): H 8.351 8.351 7.614 0.737 RESID 39 (D): N 122.097 122.097 120.583 1.514 RESID 39 (D): HA 4.436 4.436 4.308 0.128 RESID 39 (D): CA 57.780 57.780 57.970 -0.190 RESID 39 (D): CB 40.372 40.372 40.891 -0.519 RESID 39 (D): H 7.962 7.962 8.143 -0.181 RESID 40 (D): N 122.033 122.033 120.007 2.026 RESID 40 (D): HA 4.490 4.490 4.467 0.023 RESID 40 (D): CA 57.890 57.890 56.880 1.010 RESID 40 (D): CB 40.260 40.260 40.766 -0.506 RESID 40 (D): H 8.052 8.052 7.782 0.270 RESID 41 (M): N 121.130 121.130 119.106 2.024 RESID 41 (M): HA 4.191 4.191 4.081 0.110 RESID 41 (M): CA 57.798 57.798 59.369 -1.571 RESID 41 (M): CB 31.529 31.529 32.361 -0.832 RESID 41 (M): H 8.708 8.708 8.597 0.111 RESID 42 (S): N 116.303 116.303 114.686 1.617 RESID 42 (S): HA 4.301 4.301 4.210 0.091 RESID 42 (S): CA 62.145 62.145 61.901 0.244 RESID 42 (S): CB 62.835 62.835 62.953 -0.118 RESID 42 (S): H 8.364 8.364 8.166 0.198 RESID 43 (T): N 119.136 119.136 118.978 0.158 RESID 43 (T): HA 4.051 4.051 4.111 -0.060 RESID 43 (T): CA 66.673 66.673 66.653 0.020 RESID 43 (T): CB 68.635 68.635 68.647 -0.012 RESID 43 (T): H 7.944 7.944 7.556 0.388 RESID 44 (I): N 122.789 122.789 121.471 1.318 RESID 44 (I): HA 3.948 3.948 3.711 0.237 RESID 44 (I): CA 64.647 64.647 65.426 -0.779 RESID 44 (I): CB 38.047 38.047 37.279 0.768 RESID 44 (I): H 7.856 7.856 7.516 0.340 RESID 45 (A): N 124.903 124.903 119.774 5.129 RESID 45 (A): HA 4.134 4.134 4.161 -0.027 RESID 45 (A): CA 56.079 56.079 54.528 1.551 RESID 45 (A): CB 18.978 18.978 18.294 0.684 RESID 45 (A): H 8.868 8.868 8.178 0.690 RESID 46 (Q): N 116.435 116.435 117.865 -1.430 RESID 46 (Q): HA 4.064 4.064 4.258 -0.194 RESID 46 (Q): CA 58.973 58.973 58.283 0.690 RESID 46 (Q): CB 28.320 28.320 29.535 -1.215 RESID 46 (Q): H 8.253 8.253 7.411 0.842 RESID 47 (S): N 116.211 116.211 116.460 -0.249 RESID 47 (S): HA 4.249 4.249 4.542 -0.293 RESID 47 (S): CA 61.766 61.766 60.756 1.010 RESID 47 (S): CB 62.874 62.874 62.992 -0.118 RESID 47 (S): H 8.242 8.242 8.395 -0.153 RESID 48 (M): N 122.179 122.179 119.771 2.408 RESID 48 (M): HA 4.109 4.109 4.095 0.014 RESID 48 (M): CA 57.695 57.695 57.911 -0.216 RESID 48 (M): CB 31.370 31.370 31.746 -0.376 RESID 48 (M): H 8.198 8.198 8.084 0.114 RESID 49 (V): N 118.918 118.918 118.186 0.732 RESID 49 (V): HA 3.279 3.279 3.689 -0.410 RESID 49 (V): CA 67.937 67.937 66.565 1.372 RESID 49 (V): CB 31.553 31.553 31.024 0.529 RESID 49 (V): H 7.791 7.791 7.860 -0.069 RESID 50 (Q): N 118.407 118.407 119.388 -0.981 RESID 50 (Q): HA 4.092 4.092 3.937 0.155 RESID 50 (Q): CA 59.126 59.126 59.289 -0.163 RESID 50 (Q): CB 28.203 28.203 27.825 0.378 RESID 50 (Q): H 8.206 8.206 8.584 -0.378 RESID 51 (S): N 117.680 117.680 115.967 1.713 RESID 51 (S): HA 4.209 4.209 4.185 0.024 RESID 51 (S): CA 62.766 62.766 61.657 1.109 RESID 51 (S): CB 63.014 63.014 62.965 0.049 RESID 51 (S): H 8.394 8.394 7.856 0.538 RESID 52 (I): N 123.233 123.233 120.371 2.862 RESID 52 (I): HA 3.563 3.563 3.808 -0.245 RESID 52 (I): CA 64.881 64.881 63.633 1.248 RESID 52 (I): CB 37.871 37.871 37.499 0.372 RESID 52 (I): H 8.135 8.135 7.232 0.903 RESID 53 (Q): N 119.911 119.911 120.311 -0.400 RESID 53 (Q): HA 3.925 3.925 3.982 -0.057 RESID 53 (Q): CA 59.571 59.571 58.683 0.888 RESID 53 (Q): CB 27.933 27.933 28.247 -0.314 RESID 53 (Q): H 8.600 8.600 8.434 0.166 RESID 54 (S): N 115.414 115.414 116.220 -0.806 RESID 54 (S): HA 4.308 4.308 4.191 0.117 RESID 54 (S): CA 61.468 61.468 61.009 0.459 RESID 54 (S): CB 62.950 62.950 63.061 -0.111 RESID 54 (S): H 8.304 8.304 8.236 0.068 RESID 55 (L): N 121.576 121.576 122.659 -1.083 RESID 55 (L): HA 4.065 4.065 4.039 0.026 RESID 55 (L): CA 57.713 57.713 57.506 0.207 RESID 55 (L): CB 42.353 42.353 41.983 0.370 RESID 55 (L): H 7.881 7.881 7.726 0.155 RESID 56 (A): N 121.244 121.244 119.910 1.334 RESID 56 (A): HA 4.232 4.232 4.005 0.227 RESID 56 (A): CA 54.401 54.401 54.482 -0.081 RESID 56 (A): CB 18.262 18.262 18.289 -0.027 RESID 56 (A): H 8.007 8.007 7.597 0.410 RESID 57 (A): N 121.370 121.370 120.214 1.156 RESID 57 (A): HA 4.213 4.213 4.092 0.121 RESID 57 (A): CA 54.516 54.516 54.442 0.074 RESID 57 (A): CB 18.540 18.540 18.599 -0.059 RESID 57 (A): H 8.026 8.026 7.642 0.384 RESID 58 (Q): N 114.464 114.464 116.019 -1.555 RESID 58 (Q): HA 4.344 4.344 4.356 -0.012 RESID 58 (Q): CA 56.027 56.027 55.186 0.841 RESID 58 (Q): CB 29.687 29.687 28.761 0.926 RESID 58 (Q): H 7.759 7.759 7.813 -0.054 RESID 59 (G): N 108.318 108.318 110.037 -1.719 RESID 59 (G): CA 46.136 46.136 45.697 0.439 RESID 59 (G): H 7.905 7.905 7.914 -0.009 RESID 60 (R): N 118.325 118.325 121.222 -2.897 RESID 60 (R): HA 4.526 4.526 4.680 -0.154 RESID 60 (R): CA 55.728 55.728 55.407 0.321 RESID 60 (R): CB 31.690 31.690 30.740 0.950 RESID 60 (R): H 8.097 8.097 7.747 0.350 RESID 61 (T): N 116.640 116.640 113.494 3.146 RESID 61 (T): HA 4.782 4.782 4.378 0.404 RESID 61 (T): CA 63.339 63.339 62.272 1.067 RESID 61 (T): CB 68.819 68.819 70.078 -1.259 RESID 61 (T): H 8.038 8.038 8.167 -0.129 RESID 62 (S): N 119.882 119.882 114.598 5.284 RESID 62 (S): HA 4.899 4.899 4.391 0.508 RESID 62 (S): CA 56.263 56.263 58.250 -1.987 RESID 62 (S): CB 63.827 63.827 62.981 0.846 RESID 62 (S): H 7.792 7.792 8.067 -0.275 RESID 63 (P): HA 4.299 4.299 4.206 0.093 RESID 63 (P): CA 65.816 65.816 65.389 0.427 RESID 63 (P): CB 32.217 32.217 31.869 0.348 RESID 64 (N): HA 4.547 4.547 4.521 0.026 RESID 64 (N): CA 56.195 56.195 55.440 0.755 RESID 64 (N): CB 38.070 38.070 37.588 0.482 RESID 65 (K): N 121.063 121.063 118.507 2.556 RESID 65 (K): HA 4.182 4.182 4.128 0.054 RESID 65 (K): CA 58.552 58.552 58.499 0.053 RESID 65 (K): CB 32.707 32.707 32.374 0.333 RESID 65 (K): H 7.762 7.762 7.905 -0.143 RESID 66 (L): N 119.082 119.082 119.066 0.016 RESID 66 (L): HA 4.063 4.063 4.401 -0.338 RESID 66 (L): CA 57.998 57.998 57.322 0.677 RESID 66 (L): CB 41.461 41.461 41.052 0.409 RESID 66 (L): H 7.934 7.934 7.642 0.292 RESID 67 (Q): N 119.220 119.220 115.525 3.695 RESID 67 (Q): HA 4.207 4.207 4.540 -0.333 RESID 67 (Q): CA 59.087 59.087 56.333 2.754 RESID 67 (Q): CB 28.215 28.215 28.461 -0.246 RESID 67 (Q): H 8.201 8.201 7.703 0.498 RESID 68 (A): N 121.749 121.749 122.497 -0.748 RESID 68 (A): HA 4.179 4.179 4.384 -0.205 RESID 68 (A): CA 55.275 55.275 54.244 1.031 RESID 68 (A): CB 18.105 18.105 20.396 -2.291 RESID 68 (A): H 7.739 7.739 7.775 -0.036 RESID 69 (L): N 120.591 120.591 119.108 1.483 RESID 69 (L): HA 3.995 3.995 3.906 0.089 RESID 69 (L): CA 57.974 57.974 57.537 0.437 RESID 69 (L): CB 41.338 41.338 41.235 0.103 RESID 69 (L): H 7.888 7.888 8.784 -0.896 RESID 70 (N): N 119.586 119.586 117.425 2.161 RESID 70 (N): HA 4.531 4.531 5.185 -0.654 RESID 70 (N): CA 57.020 57.020 56.106 0.914 RESID 70 (N): CB 38.848 38.848 38.164 0.684 RESID 70 (N): H 8.356 8.356 8.211 0.145 RESID 71 (M): N 117.354 117.354 118.940 -1.586 RESID 71 (M): HA 4.271 4.271 4.500 -0.229 RESID 71 (M): CA 59.088 59.088 58.034 1.054 RESID 71 (M): CB 32.746 32.746 32.758 -0.012 RESID 71 (M): H 8.207 8.207 7.611 0.596 RESID 72 (A): N 123.354 123.354 124.170 -0.816 RESID 72 (A): HA 4.074 4.074 3.887 0.187 RESID 72 (A): CA 55.127 55.127 55.357 -0.230 RESID 72 (A): CB 18.157 18.157 18.291 -0.134 RESID 72 (A): H 8.075 8.075 7.792 0.283 RESID 73 (F): N 120.968 120.968 116.343 4.625 RESID 73 (F): HA 4.518 4.518 4.239 0.279 RESID 73 (F): CA 59.432 59.432 59.035 0.397 RESID 73 (F): CB 39.597 39.597 38.237 1.360 RESID 73 (F): H 8.546 8.546 7.959 0.587 RESID 74 (A): N 119.865 119.865 122.907 -3.042 RESID 74 (A): HA 3.741 3.741 3.575 0.166 RESID 74 (A): CA 55.394 55.394 54.633 0.761 RESID 74 (A): CB 20.409 20.409 17.515 2.894 RESID 74 (A): H 8.593 8.593 7.299 1.294 RESID 75 (S): N 112.870 112.870 113.822 -0.952 RESID 75 (S): HA 3.581 3.581 3.902 -0.321 RESID 75 (S): CA 61.879 61.879 61.129 0.750 RESID 75 (S): CB 62.010 62.010 62.206 -0.196 RESID 75 (S): H 8.501 8.501 8.079 0.422 RESID 76 (S): N 118.492 118.492 118.165 0.327 RESID 76 (S): HA 4.301 4.301 4.304 -0.003 RESID 76 (S): CA 62.748 62.748 61.538 1.210 RESID 76 (S): CB 63.013 63.013 62.934 0.079 RESID 76 (S): H 8.152 8.152 7.676 0.476 RESID 77 (M): N 120.358 120.358 120.780 -0.422 RESID 77 (M): HA 3.999 3.999 4.236 -0.237 RESID 77 (M): CA 60.024 60.024 59.012 1.012 RESID 77 (M): CB 34.657 34.657 32.436 2.221 RESID 77 (M): H 8.130 8.130 8.217 -0.087 RESID 78 (A): N 121.547 121.547 123.316 -1.769 RESID 78 (A): HA 3.926 3.926 4.030 -0.104 RESID 78 (A): CA 55.596 55.596 55.641 -0.045 RESID 78 (A): CB 20.399 20.399 17.936 2.462 RESID 78 (A): H 8.534 8.534 8.090 0.444 RESID 79 (E): N 116.654 116.654 117.976 -1.322 RESID 79 (E): HA 3.980 3.980 4.093 -0.113 RESID 79 (E): CA 59.402 59.402 58.888 0.514 RESID 79 (E): CB 29.823 29.823 29.686 0.137 RESID 79 (E): H 7.557 7.557 7.612 -0.055 RESID 80 (I): N 118.293 118.293 119.713 -1.420 RESID 80 (I): HA 3.958 3.958 3.845 0.113 RESID 80 (I): CA 63.785 63.785 64.669 -0.884 RESID 80 (I): CB 38.307 38.307 38.204 0.103 RESID 80 (I): H 7.239 7.239 7.407 -0.168 RESID 81 (A): N 121.511 121.511 123.285 -1.774 RESID 81 (A): HA 3.960 3.960 4.052 -0.092 RESID 81 (A): CA 54.738 54.738 54.817 -0.079 RESID 81 (A): CB 17.957 17.957 18.528 -0.571 RESID 81 (A): H 8.595 8.595 8.632 -0.037 RESID 82 (A): N 116.183 116.183 117.215 -1.032 RESID 82 (A): HA 4.288 4.288 4.278 0.010 RESID 82 (A): CA 52.601 52.601 51.586 1.016 RESID 82 (A): CB 19.394 19.394 18.651 0.743 RESID 82 (A): H 8.001 8.001 7.818 0.183 RESID 83 (S): N 113.212 113.212 115.173 -1.961 RESID 83 (S): HA 4.319 4.319 4.462 -0.143 RESID 83 (S): CA 59.243 59.243 58.167 1.076 RESID 83 (S): CB 63.971 63.971 63.917 0.054 RESID 83 (S): H 7.391 7.391 7.426 -0.035 RESID 84 (E): N 123.385 123.385 128.867 -5.482 RESID 84 (E): HA 4.431 4.431 4.608 -0.177 RESID 84 (E): CA 56.656 56.656 55.512 1.144 RESID 84 (E): CB 30.576 30.576 29.036 1.540 RESID 84 (E): H 8.421 8.421 8.815 -0.394 RESID 85 (E): N 121.674 121.674 120.779 0.895 RESID 85 (E): HA 4.274 4.274 4.403 -0.129 RESID 85 (E): CA 57.127 57.127 56.135 0.992 RESID 85 (E): CB 30.191 30.191 30.681 -0.490 RESID 85 (E): H 8.407 8.407 7.425 0.982 RESID 86 (G): N 110.617 110.617 107.890 2.727 RESID 86 (G): CA 45.724 45.724 46.579 -0.855 RESID 86 (G): H 8.564 8.564 8.699 -0.135 RESID 87 (G): N 108.562 108.562 113.171 -4.609 RESID 87 (G): CA 45.466 45.466 44.843 0.623 RESID 87 (G): H 8.257 8.257 7.775 0.482 RESID 88 (G): N 107.890 107.890 112.521 -4.631 RESID 88 (G): CA 44.884 44.884 45.244 -0.360 RESID 88 (G): H 8.100 8.100 8.469 -0.369 RESID 89 (S): N 115.889 115.889 117.796 -1.907 RESID 89 (S): HA 4.594 4.594 4.277 0.317 RESID 89 (S): CA 57.382 57.382 58.320 -0.938 RESID 89 (S): CB 65.271 65.271 63.929 1.341 RESID 89 (S): H 8.474 8.474 7.978 0.496 RESID 90 (L): N 124.688 124.688 126.202 -1.514 RESID 90 (L): HA 4.124 4.124 4.272 -0.148 RESID 90 (L): CA 58.560 58.560 57.127 1.433 RESID 90 (L): CB 41.418 41.418 41.450 -0.033 RESID 90 (L): H 8.867 8.867 8.772 0.095 RESID 91 (S): N 114.045 114.045 114.933 -0.888 RESID 91 (S): CA 61.331 61.331 61.549 -0.218 RESID 91 (S): CB 62.080 62.080 62.087 -0.007 RESID 91 (S): H 8.501 8.501 8.455 0.046 RESID 92 (T): N 121.036 121.036 116.727 4.309 RESID 92 (T): HA 4.006 4.006 4.142 -0.136 RESID 92 (T): CA 66.537 66.537 65.492 1.045 RESID 92 (T): CB 68.326 68.326 68.105 0.221 RESID 92 (T): H 7.818 7.818 8.270 -0.452 RESID 93 (K): N 120.426 120.426 121.867 -1.441 RESID 93 (K): HA 3.789 3.789 3.814 -0.025 RESID 93 (K): CA 61.114 61.114 59.283 1.831 RESID 93 (K): CB 33.469 33.469 31.625 1.844 RESID 93 (K): H 8.146 8.146 7.688 0.458 RESID 94 (T): N 111.775 111.775 112.719 -0.944 RESID 94 (T): HA 3.933 3.933 4.141 -0.208 RESID 94 (T): CA 67.228 67.228 66.275 0.953 RESID 94 (T): CB 68.083 68.083 68.393 -0.310 RESID 94 (T): H 8.881 8.881 7.753 1.128 RESID 95 (S): N 119.066 119.066 118.614 0.452 RESID 95 (S): HA 4.397 4.397 4.138 0.259 RESID 95 (S): CA 62.060 62.060 62.359 -0.299 RESID 95 (S): CB 62.693 62.693 62.966 -0.273 RESID 95 (S): H 8.134 8.134 7.733 0.401 RESID 96 (S): N 121.588 121.588 118.718 2.870 RESID 96 (S): HA 4.462 4.462 4.326 0.136 RESID 96 (S): CA 62.623 62.623 62.200 0.423 RESID 96 (S): CB 62.866 62.866 63.347 -0.481 RESID 96 (S): H 8.642 8.642 7.660 0.982 RESID 97 (I): N 122.467 122.467 122.986 -0.519 RESID 97 (I): HA 3.797 3.797 3.794 0.003 RESID 97 (I): CA 66.834 66.834 65.951 0.883 RESID 97 (I): CB 38.715 38.715 37.833 0.882 RESID 97 (I): H 8.482 8.482 8.361 0.121 RESID 98 (A): N 122.100 122.100 122.151 -0.051 RESID 98 (A): HA 4.054 4.054 4.041 0.013 RESID 98 (A): CA 56.228 56.228 55.520 0.708 RESID 98 (A): CB 18.417 18.417 18.234 0.183 RESID 98 (A): H 8.437 8.437 8.412 0.025 RESID 99 (S): N 115.737 115.737 115.002 0.735 RESID 99 (S): HA 4.366 4.366 4.274 0.092 RESID 99 (S): CA 62.029 62.029 62.128 -0.099 RESID 99 (S): CB 63.230 63.230 63.122 0.108 RESID 99 (S): H 8.658 8.658 7.746 0.912 RESID 100 (A): N 124.292 124.292 125.580 -1.288 RESID 100 (A): HA 4.245 4.245 3.946 0.299 RESID 100 (A): CA 55.391 55.391 55.311 0.080 RESID 100 (A): CB 18.492 18.492 18.267 0.225 RESID 100 (A): H 8.976 8.976 8.601 0.375 RESID 101 (M): N 119.143 119.143 117.362 1.781 RESID 101 (M): HA 4.054 4.054 3.998 0.056 RESID 101 (M): CA 61.026 61.026 59.714 1.312 RESID 101 (M): CB 34.483 34.483 32.773 1.710 RESID 101 (M): H 9.063 9.063 8.188 0.875 RESID 102 (S): N 116.778 116.778 115.881 0.897 RESID 102 (S): HA 4.363 4.363 4.340 0.023 RESID 102 (S): CA 63.348 63.348 62.231 1.117 RESID 102 (S): CB 62.593 62.593 63.223 -0.630 RESID 102 (S): H 8.693 8.693 8.077 0.616 RESID 103 (N): N 117.982 117.982 119.953 -1.971 RESID 103 (N): HA 4.464 4.464 4.521 -0.057 RESID 103 (N): CA 56.662 56.662 56.085 0.577 RESID 103 (N): CB 38.517 38.517 38.582 -0.065 RESID 103 (N): H 8.108 8.108 8.555 -0.447 RESID 104 (A): N 122.272 122.272 122.525 -0.253 RESID 104 (A): HA 4.240 4.240 3.967 0.273 RESID 104 (A): CA 54.843 54.843 54.910 -0.067 RESID 104 (A): CB 18.233 18.233 18.147 0.086 RESID 104 (A): H 7.892 7.892 7.862 0.030 RESID 105 (F): N 119.096 119.096 118.752 0.344 RESID 105 (F): HA 4.400 4.400 4.436 -0.036 RESID 105 (F): CA 63.843 63.843 61.090 2.753 RESID 105 (F): CB 39.487 39.487 39.210 0.277 RESID 105 (F): H 8.580 8.580 8.184 0.396 RESID 106 (L): N 121.540 121.540 118.146 3.394 RESID 106 (L): HA 3.736 3.736 4.127 -0.391 RESID 106 (L): CA 59.156 59.156 57.463 1.693 RESID 106 (L): CB 41.335 41.335 41.494 -0.159 RESID 106 (L): H 8.226 8.226 7.580 0.646 RESID 107 (Q): N 114.603 114.603 117.593 -2.990 RESID 107 (Q): HA 4.190 4.190 4.272 -0.082 RESID 107 (Q): CA 57.418 57.418 57.820 -0.402 RESID 107 (Q): CB 29.491 29.491 28.826 0.665 RESID 107 (Q): H 8.132 8.132 7.778 0.354 RESID 108 (T): N 108.290 108.290 112.530 -4.240 RESID 108 (T): HA 4.518 4.518 4.334 0.184 RESID 108 (T): CA 62.483 62.483 64.270 -1.788 RESID 108 (T): CB 70.390 70.390 69.010 1.380 RESID 108 (T): H 7.726 7.726 7.683 0.043 RESID 109 (T): N 113.407 113.407 113.526 -0.119 RESID 109 (T): HA 4.586 4.586 4.528 0.058 RESID 109 (T): CA 62.325 62.325 61.164 1.161 RESID 109 (T): CB 70.696 70.696 70.146 0.550 RESID 109 (T): H 8.907 8.907 7.817 1.090 RESID 110 (G): N 109.267 109.267 110.248 -0.981 RESID 110 (G): CA 45.568 45.568 45.475 0.093 RESID 110 (G): H 8.361 8.361 8.436 -0.075 RESID 111 (V): N 119.375 119.375 120.000 -0.625 RESID 111 (V): HA 4.255 4.255 4.309 -0.054 RESID 111 (V): CA 60.882 60.882 60.940 -0.058 RESID 111 (V): CB 35.436 35.436 34.320 1.116 RESID 111 (V): H 7.784 7.784 7.312 0.472 RESID 112 (V): N 125.327 125.327 126.523 -1.196 RESID 112 (V): HA 3.212 3.212 3.801 -0.589 RESID 112 (V): CA 64.479 64.479 60.572 3.908 RESID 112 (V): CB 32.696 32.696 34.018 -1.322 RESID 112 (V): H 8.747 8.747 8.030 0.717 RESID 113 (N): HA 4.502 4.502 4.732 -0.230 RESID 113 (N): CA 50.193 50.193 51.487 -1.294 RESID 113 (N): CB 37.122 37.122 39.287 -2.165 RESID 114 (Q): N 124.067 124.067 127.656 -3.589 RESID 114 (Q): HA 3.937 3.937 4.391 -0.454 RESID 114 (Q): CA 59.418 59.418 60.134 -0.716 RESID 114 (Q): CB 26.547 26.547 27.143 -0.596 RESID 114 (Q): H 8.394 8.394 8.850 -0.456 RESID 115 (P): HA 4.250 4.250 4.288 -0.038 RESID 115 (P): CA 66.672 66.672 65.888 0.784 RESID 115 (P): CB 31.299 31.299 31.219 0.080 RESID 116 (F): N 117.820 117.820 118.948 -1.128 RESID 116 (F): HA 4.202 4.202 4.261 -0.059 RESID 116 (F): CA 61.331 61.331 61.403 -0.072 RESID 116 (F): CB 39.519 39.519 38.849 0.670 RESID 116 (F): H 7.268 7.268 8.236 -0.968 RESID 117 (I): N 119.434 119.434 119.517 -0.083 RESID 117 (I): HA 3.534 3.534 3.409 0.125 RESID 117 (I): CA 65.747 65.747 64.955 0.792 RESID 117 (I): CB 38.195 38.195 37.706 0.489 RESID 117 (I): H 7.641 7.641 7.405 0.236 RESID 118 (N): N 119.834 119.834 118.940 0.894 RESID 118 (N): HA 4.313 4.313 4.491 -0.178 RESID 118 (N): CA 55.701 55.701 55.983 -0.282 RESID 118 (N): CB 37.521 37.521 37.915 -0.394 RESID 118 (N): H 8.985 8.985 8.691 0.294 RESID 119 (E): N 121.164 121.164 121.989 -0.825 RESID 119 (E): HA 4.023 4.023 4.058 -0.035 RESID 119 (E): CA 59.637 59.637 59.156 0.481 RESID 119 (E): CB 29.716 29.716 29.401 0.315 RESID 119 (E): H 8.090 8.090 8.080 0.010 RESID 120 (I): N 117.906 117.906 118.395 -0.489 RESID 120 (I): HA 3.754 3.754 3.708 0.046 RESID 120 (I): CA 62.968 62.968 63.957 -0.989 RESID 120 (I): CB 35.814 35.814 36.782 -0.968 RESID 120 (I): H 8.025 8.025 8.147 -0.122 RESID 121 (T): N 112.720 112.720 114.215 -1.495 RESID 121 (T): HA 3.767 3.767 3.959 -0.192 RESID 121 (T): CA 67.203 67.203 66.662 0.541 RESID 121 (T): CB 68.380 68.380 68.096 0.284 RESID 121 (T): H 8.665 8.665 8.476 0.189 RESID 122 (Q): N 123.165 123.165 121.271 1.894 RESID 122 (Q): HA 4.088 4.088 4.102 -0.014 RESID 122 (Q): CA 59.262 59.262 58.835 0.427 RESID 122 (Q): CB 28.161 28.161 28.632 -0.471 RESID 122 (Q): H 8.128 8.128 7.513 0.615 RESID 123 (L): N 120.702 120.702 120.867 -0.165 RESID 123 (L): HA 3.923 3.923 3.678 0.245 RESID 123 (L): CA 58.118 58.118 58.312 -0.194 RESID 123 (L): CB 42.990 42.990 41.507 1.483 RESID 123 (L): H 8.173 8.173 8.253 -0.080 RESID 124 (V): N 118.840 118.840 118.792 0.048 RESID 124 (V): HA 3.615 3.615 3.807 -0.192 RESID 124 (V): CA 67.324 67.324 66.656 0.668 RESID 124 (V): CB 31.553 31.553 31.430 0.123 RESID 124 (V): H 8.742 8.742 8.547 0.195 RESID 125 (S): N 112.613 112.613 114.848 -2.235 RESID 125 (S): HA 4.050 4.050 4.108 -0.058 RESID 125 (S): CA 62.568 62.568 62.075 0.493 RESID 125 (S): CB 62.960 62.960 62.956 0.004 RESID 125 (S): H 7.883 7.883 7.572 0.311 RESID 126 (M): N 120.939 120.939 120.886 0.053 RESID 126 (M): HA 4.052 4.052 4.251 -0.199 RESID 126 (M): CA 59.009 59.009 57.075 1.934 RESID 126 (M): CB 32.780 32.780 31.985 0.795 RESID 126 (M): H 8.091 8.091 7.699 0.392 RESID 127 (F): N 118.732 118.732 119.100 -0.368 RESID 127 (F): HA 4.465 4.465 4.096 0.369 RESID 127 (F): CA 60.596 60.596 61.272 -0.676 RESID 127 (F): CB 38.911 38.911 37.644 1.267 RESID 127 (F): H 8.755 8.755 8.599 0.156 RESID 128 (A): N 121.647 121.647 120.156 1.491 RESID 128 (A): HA 4.217 4.217 4.008 0.209 RESID 128 (A): CA 54.504 54.504 54.943 -0.439 RESID 128 (A): CB 19.557 19.557 18.422 1.135 RESID 128 (A): H 8.638 8.638 8.128 0.510 RESID 129 (Q): N 115.892 115.892 118.495 -2.603 RESID 129 (Q): HA 4.223 4.223 4.127 0.096 RESID 129 (Q): CA 57.240 57.240 58.078 -0.838 RESID 129 (Q): CB 29.377 29.377 28.933 0.444 RESID 129 (Q): H 7.789 7.789 7.768 0.021 RESID 130 (A): N 122.349 122.349 119.488 2.861 RESID 130 (A): HA 4.271 4.271 4.405 -0.134 RESID 130 (A): CA 53.907 53.907 51.991 1.916 RESID 130 (A): CB 18.985 18.985 19.287 -0.302 RESID 130 (A): H 7.791 7.791 7.883 -0.092 RESID 131 (G): N 106.497 106.497 106.773 -0.276 RESID 131 (G): CA 45.772 45.772 44.638 1.134 RESID 131 (G): H 8.157 8.157 7.542 0.615 RESID 132 (M): N 119.229 119.229 116.550 2.679 RESID 132 (M): HA 4.473 4.473 4.416 0.057 RESID 132 (M): CA 55.973 55.973 56.594 -0.621 RESID 132 (M): CB 33.129 33.129 32.984 0.145 RESID 132 (M): H 7.929 7.929 7.344 0.585 RESID 133 (N): N 118.982 118.982 117.696 1.286 RESID 133 (N): HA 4.741 4.741 4.830 -0.089 RESID 133 (N): CA 53.368 53.368 53.304 0.064 RESID 133 (N): CB 39.349 39.349 41.430 -2.081 RESID 133 (N): H 8.334 8.334 7.664 0.670 RESID 134 (D): N 120.983 120.983 125.080 -4.097 RESID 134 (D): HA 4.643 4.643 4.758 -0.115 RESID 134 (D): CA 54.507 54.507 54.341 0.166 RESID 134 (D): CB 41.283 41.283 39.638 1.645 RESID 134 (D): H 8.282 8.282 8.757 -0.475 RESID 135 (V): N 119.922 119.922 118.051 1.871 RESID 135 (V): HA 4.197 4.197 4.384 -0.187 RESID 135 (V): CA 62.327 62.327 62.466 -0.139 RESID 135 (V): CB 32.714 32.714 32.921 -0.207 RESID 135 (V): H 8.080 8.080 8.056 0.024 RESID 136 (S): N 119.994 119.994 117.925 2.069 RESID 136 (S): HA 4.459 4.459 4.416 0.043 RESID 136 (S): CA 58.412 58.412 58.901 -0.489 RESID 136 (S): CB 64.068 64.068 63.492 0.576 RESID 136 (S): H 8.397 8.397 8.530 -0.133 N HA C CA CB H RESID 4 (N): 2.491 ----- ----- 2.664 ----- 0.058 RESID 6 (H): ----- -0.019 ----- 0.046 0.317 ----- RESID 7 (T): -3.359 -0.100 ----- 0.953 0.097 -0.630 RESID 8 (T): 0.992 -0.076 ----- -0.793 0.370 0.564 RESID 9 (P): ----- -0.273 ----- -0.087 0.268 ----- RESID 10 (W): -4.063 0.161 ----- -1.204 1.684 -0.474 RESID 11 (T): -5.784 -0.351 ----- 0.348 0.430 -0.455 RESID 12 (N): -2.823 0.030 ----- 0.358 -0.367 -0.155 RESID 13 (P): ----- -0.333 ----- 0.139 0.272 ----- RESID 14 (G): 2.050 ----- ----- 0.315 ----- 0.176 RESID 15 (L): 1.837 0.364 ----- 0.360 0.005 -0.287 RESID 16 (A): -1.545 -0.139 ----- 1.117 0.954 0.025 RESID 17 (E): -0.723 -0.054 ----- 0.565 0.755 -0.030 RESID 18 (N): -0.627 0.033 ----- -0.446 -0.482 0.210 RESID 19 (F): -1.288 -0.070 ----- 0.488 0.690 0.764 RESID 20 (M): 0.618 0.548 ----- -0.031 0.569 0.127 RESID 21 (N): -0.398 0.086 ----- -0.746 -0.463 -0.004 RESID 22 (S): -0.067 0.054 ----- 0.108 0.055 -0.409 RESID 23 (F): 0.529 -0.048 ----- -0.284 -0.074 0.612 RESID 24 (M): -1.986 0.382 ----- -2.493 -1.838 -0.381 RESID 25 (Q): 3.527 -0.071 ----- 0.718 -0.058 -0.537 RESID 26 (G): 0.804 ----- ----- 0.870 ----- 0.191 RESID 27 (L): 0.399 -0.269 ----- 0.910 0.933 0.258 RESID 28 (S): -4.416 -0.064 ----- 0.954 0.527 -0.570 RESID 29 (S): 0.409 0.182 ----- -0.256 1.085 0.036 RESID 30 (M): -0.479 0.099 ----- 0.280 -0.356 -0.061 RESID 31 (P): ----- 0.257 ----- -0.375 0.348 ----- RESID 32 (G): -0.625 ----- ----- 0.398 ----- -0.153 RESID 33 (F): -6.360 0.400 ----- -1.247 1.927 0.582 RESID 34 (T): -2.926 -0.072 ----- -0.076 -0.566 0.691 RESID 35 (A): -3.392 0.056 ----- 0.451 -0.171 0.144 RESID 36 (S): -1.170 0.157 ----- -0.149 -0.316 0.004 RESID 37 (Q): 0.409 0.086 ----- -0.242 0.484 -0.165 RESID 38 (L): -0.369 -0.179 ----- 0.776 0.548 0.737 RESID 39 (D): 1.514 0.128 ----- -0.190 -0.519 -0.181 RESID 40 (D): 2.026 0.023 ----- 1.010 -0.506 0.270 RESID 41 (M): 2.024 0.110 ----- -1.571 -0.832 0.111 RESID 42 (S): 1.617 0.091 ----- 0.244 -0.118 0.198 RESID 43 (T): 0.158 -0.060 ----- 0.020 -0.012 0.388 RESID 44 (I): 1.318 0.237 ----- -0.779 0.768 0.340 RESID 45 (A): 5.129 -0.027 ----- 1.551 0.684 0.690 RESID 46 (Q): -1.430 -0.194 ----- 0.690 -1.215 0.842 RESID 47 (S): -0.249 -0.293 ----- 1.010 -0.118 -0.153 RESID 48 (M): 2.408 0.014 ----- -0.216 -0.376 0.114 RESID 49 (V): 0.732 -0.410 ----- 1.372 0.529 -0.069 RESID 50 (Q): -0.981 0.155 ----- -0.163 0.378 -0.378 RESID 51 (S): 1.713 0.024 ----- 1.109 0.049 0.538 RESID 52 (I): 2.862 -0.245 ----- 1.248 0.372 0.903 RESID 53 (Q): -0.400 -0.057 ----- 0.888 -0.314 0.166 RESID 54 (S): -0.806 0.117 ----- 0.459 -0.111 0.068 RESID 55 (L): -1.083 0.026 ----- 0.207 0.370 0.155 RESID 56 (A): 1.334 0.227 ----- -0.081 -0.027 0.410 RESID 57 (A): 1.156 0.121 ----- 0.074 -0.059 0.384 RESID 58 (Q): -1.555 -0.012 ----- 0.841 0.926 -0.054 RESID 59 (G): -1.719 ----- ----- 0.439 ----- -0.009 RESID 60 (R): -2.897 -0.154 ----- 0.321 0.950 0.350 RESID 61 (T): 3.146 0.404 ----- 1.067 -1.259 -0.129 RESID 62 (S): 5.284 0.508 ----- -1.987 0.846 -0.275 RESID 63 (P): ----- 0.093 ----- 0.427 0.348 ----- RESID 64 (N): ----- 0.026 ----- 0.755 0.482 ----- RESID 65 (K): 2.556 0.054 ----- 0.053 0.333 -0.143 RESID 66 (L): 0.016 -0.338 ----- 0.677 0.409 0.292 RESID 67 (Q): 3.695 -0.333 ----- 2.754 -0.246 0.498 RESID 68 (A): -0.748 -0.205 ----- 1.031 -2.291 -0.036 RESID 69 (L): 1.483 0.089 ----- 0.437 0.103 -0.896 RESID 70 (N): 2.161 -0.654 ----- 0.914 0.684 0.145 RESID 71 (M): -1.586 -0.229 ----- 1.054 -0.012 0.596 RESID 72 (A): -0.816 0.187 ----- -0.230 -0.134 0.283 RESID 73 (F): 4.625 0.279 ----- 0.397 1.360 0.587 RESID 74 (A): -3.042 0.166 ----- 0.761 2.894 1.294 RESID 75 (S): -0.952 -0.321 ----- 0.750 -0.196 0.422 RESID 76 (S): 0.327 -0.003 ----- 1.210 0.079 0.476 RESID 77 (M): -0.422 -0.237 ----- 1.012 2.221 -0.087 RESID 78 (A): -1.769 -0.104 ----- -0.045 2.462 0.444 RESID 79 (E): -1.322 -0.113 ----- 0.514 0.137 -0.055 RESID 80 (I): -1.420 0.113 ----- -0.884 0.103 -0.168 RESID 81 (A): -1.774 -0.092 ----- -0.079 -0.571 -0.037 RESID 82 (A): -1.032 0.010 ----- 1.016 0.743 0.183 RESID 83 (S): -1.961 -0.143 ----- 1.076 0.054 -0.035 RESID 84 (E): -5.482 -0.177 ----- 1.144 1.540 -0.394 RESID 85 (E): 0.895 -0.129 ----- 0.992 -0.490 0.982 RESID 86 (G): 2.727 ----- ----- -0.855 ----- -0.135 RESID 87 (G): -4.609 ----- ----- 0.623 ----- 0.482 RESID 88 (G): -4.631 ----- ----- -0.360 ----- -0.369 RESID 89 (S): -1.907 0.317 ----- -0.938 1.341 0.496 RESID 90 (L): -1.514 -0.148 ----- 1.433 -0.033 0.095 RESID 91 (S): -0.888 ----- ----- -0.218 -0.007 0.046 RESID 92 (T): 4.309 -0.136 ----- 1.045 0.221 -0.452 RESID 93 (K): -1.441 -0.025 ----- 1.831 1.844 0.458 RESID 94 (T): -0.944 -0.208 ----- 0.953 -0.310 1.128 RESID 95 (S): 0.452 0.259 ----- -0.299 -0.273 0.401 RESID 96 (S): 2.870 0.136 ----- 0.423 -0.481 0.982 RESID 97 (I): -0.519 0.003 ----- 0.883 0.882 0.121 RESID 98 (A): -0.051 0.013 ----- 0.708 0.183 0.025 RESID 99 (S): 0.735 0.092 ----- -0.099 0.108 0.912 RESID 100 (A): -1.288 0.299 ----- 0.080 0.225 0.375 RESID 101 (M): 1.781 0.056 ----- 1.312 1.710 0.875 RESID 102 (S): 0.897 0.023 ----- 1.117 -0.630 0.616 RESID 103 (N): -1.971 -0.057 ----- 0.577 -0.065 -0.447 RESID 104 (A): -0.253 0.273 ----- -0.067 0.086 0.030 RESID 105 (F): 0.344 -0.036 ----- 2.753 0.277 0.396 RESID 106 (L): 3.394 -0.391 ----- 1.693 -0.159 0.646 RESID 107 (Q): -2.990 -0.082 ----- -0.402 0.665 0.354 RESID 108 (T): -4.240 0.184 ----- -1.788 1.380 0.043 RESID 109 (T): -0.119 0.058 ----- 1.161 0.550 1.090 RESID 110 (G): -0.981 ----- ----- 0.093 ----- -0.075 RESID 111 (V): -0.625 -0.054 ----- -0.058 1.116 0.472 RESID 112 (V): -1.196 -0.589 ----- 3.908 -1.322 0.717 RESID 113 (N): ----- -0.230 ----- -1.294 -2.165 ----- RESID 114 (Q): -3.589 -0.454 ----- -0.716 -0.596 -0.456 RESID 115 (P): ----- -0.038 ----- 0.784 0.080 ----- RESID 116 (F): -1.128 -0.059 ----- -0.072 0.670 -0.968 RESID 117 (I): -0.083 0.125 ----- 0.792 0.489 0.236 RESID 118 (N): 0.894 -0.178 ----- -0.282 -0.394 0.294 RESID 119 (E): -0.825 -0.035 ----- 0.481 0.315 0.010 RESID 120 (I): -0.489 0.046 ----- -0.989 -0.968 -0.122 RESID 121 (T): -1.495 -0.192 ----- 0.541 0.284 0.189 RESID 122 (Q): 1.894 -0.014 ----- 0.427 -0.471 0.615 RESID 123 (L): -0.165 0.245 ----- -0.194 1.483 -0.080 RESID 124 (V): 0.048 -0.192 ----- 0.668 0.123 0.195 RESID 125 (S): -2.235 -0.058 ----- 0.493 0.004 0.311 RESID 126 (M): 0.053 -0.199 ----- 1.934 0.795 0.392 RESID 127 (F): -0.368 0.369 ----- -0.676 1.267 0.156 RESID 128 (A): 1.491 0.209 ----- -0.439 1.135 0.510 RESID 129 (Q): -2.603 0.096 ----- -0.838 0.444 0.021 RESID 130 (A): 2.861 -0.134 ----- 1.916 -0.302 -0.092 RESID 131 (G): -0.276 ----- ----- 1.134 ----- 0.615 RESID 132 (M): 2.679 0.057 ----- -0.621 0.145 0.585 RESID 133 (N): 1.286 -0.089 ----- 0.064 -2.081 0.670 RESID 134 (D): -4.097 -0.115 ----- 0.166 1.645 -0.475 RESID 135 (V): 1.871 -0.187 ----- -0.139 -0.207 0.024 RESID 136 (S): 2.069 0.043 ----- -0.489 0.576 -0.133 DATA CS_STAT_INFO N RMS: 2.258 ppm Count: 124 Average Difference: 0.230 +/- 2.256 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 139 Average Difference: -0.019 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 133 Average Difference: -0.348 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 122 Average Difference: -0.226 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 124 Average Difference: -0.175 +/- 0.423 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 45.464 -0.194 RESID 4 (N): N 124.122 124.122 119.524 4.598 RESID 4 (N): CA 54.827 54.827 52.235 2.592 RESID 4 (N): H 7.979 7.979 8.478 -0.499 RESID 6 (H): HA 4.692 4.692 4.494 0.198 RESID 6 (H): CA 56.068 56.068 56.511 -0.443 RESID 6 (H): CB 31.102 31.102 29.083 2.019 RESID 7 (T): N 115.462 115.462 123.047 -7.585 RESID 7 (T): HA 4.312 4.312 4.583 -0.271 RESID 7 (T): CA 62.316 62.316 60.807 1.509 RESID 7 (T): CB 69.849 69.849 71.481 -1.632 RESID 7 (T): H 8.132 8.132 7.698 0.434 RESID 8 (T): N 115.752 115.752 114.519 1.233 RESID 8 (T): HA 4.164 4.164 4.431 -0.267 RESID 8 (T): CA 58.419 58.419 57.909 0.510 RESID 8 (T): CB 69.385 69.385 69.263 0.123 RESID 8 (T): H 7.981 7.981 8.158 -0.177 RESID 9 (P): HA 3.952 3.952 4.044 -0.092 RESID 9 (P): CA 63.035 63.035 62.924 0.111 RESID 9 (P): CB 30.659 30.659 29.965 0.694 RESID 10 (W): N 111.703 111.703 116.478 -4.775 RESID 10 (W): HA 4.896 4.896 4.706 0.190 RESID 10 (W): CA 54.469 54.469 55.575 -1.106 RESID 10 (W): CB 31.246 31.246 29.278 1.968 RESID 10 (W): H 6.710 6.710 7.213 -0.503 RESID 11 (T): N 106.459 106.459 112.183 -5.724 RESID 11 (T): HA 3.893 3.893 4.194 -0.301 RESID 11 (T): CA 64.050 64.050 64.138 -0.088 RESID 11 (T): CB 69.312 69.312 69.104 0.208 RESID 11 (T): H 7.197 7.197 7.399 -0.202 RESID 12 (N): N 116.465 116.465 118.877 -2.412 RESID 12 (N): HA 5.108 5.108 5.176 -0.068 RESID 12 (N): CA 51.325 51.325 50.551 0.774 RESID 12 (N): CB 40.629 40.629 40.265 0.364 RESID 12 (N): H 7.285 7.285 7.828 -0.543 RESID 13 (P): HA 4.199 4.199 4.287 -0.088 RESID 13 (P): CA 65.511 65.511 65.550 -0.039 RESID 13 (P): CB 32.552 32.552 32.043 0.509 RESID 14 (G): N 109.155 109.155 107.182 1.973 RESID 14 (G): CA 47.154 47.154 46.846 0.308 RESID 14 (G): H 8.364 8.364 8.505 -0.141 RESID 15 (L): N 124.654 124.654 122.933 1.721 RESID 15 (L): HA 4.337 4.337 3.918 0.419 RESID 15 (L): CA 57.547 57.547 57.148 0.399 RESID 15 (L): CB 41.670 41.670 41.511 0.159 RESID 15 (L): H 7.910 7.910 8.003 -0.093 RESID 16 (A): N 121.271 121.271 122.971 -1.700 RESID 16 (A): HA 4.004 4.004 4.101 -0.097 RESID 16 (A): CA 56.430 56.430 55.242 1.188 RESID 16 (A): CB 19.453 19.453 18.686 0.767 RESID 16 (A): H 8.440 8.440 8.492 -0.052 RESID 17 (E): N 117.125 117.125 118.168 -1.043 RESID 17 (E): HA 3.961 3.961 4.050 -0.089 RESID 17 (E): CA 59.613 59.613 58.942 0.671 RESID 17 (E): CB 30.002 30.002 29.221 0.781 RESID 17 (E): H 7.971 7.971 8.581 -0.610 RESID 18 (N): N 118.526 118.526 119.244 -0.718 RESID 18 (N): HA 4.543 4.543 4.545 -0.002 RESID 18 (N): CA 56.296 56.296 55.807 0.489 RESID 18 (N): CB 38.322 38.322 38.300 0.022 RESID 18 (N): H 8.071 8.071 8.258 -0.187 RESID 19 (F): N 122.197 122.197 123.830 -1.633 RESID 19 (F): HA 3.875 3.875 4.068 -0.193 RESID 19 (F): CA 62.300 62.300 61.687 0.613 RESID 19 (F): CB 39.499 39.499 38.911 0.588 RESID 19 (F): H 9.658 9.658 8.852 0.806 RESID 20 (M): N 118.488 118.488 117.967 0.521 RESID 20 (M): HA 4.432 4.432 3.964 0.468 RESID 20 (M): CA 57.732 57.732 57.775 -0.043 RESID 20 (M): CB 31.999 31.999 31.224 0.775 RESID 20 (M): H 8.874 8.874 8.611 0.263 RESID 21 (N): N 118.434 118.434 118.863 -0.429 RESID 21 (N): HA 4.539 4.539 4.434 0.105 RESID 21 (N): CA 56.268 56.268 57.051 -0.783 RESID 21 (N): CB 37.986 37.986 38.425 -0.439 RESID 21 (N): H 8.468 8.468 8.541 -0.073 RESID 22 (S): N 116.181 116.181 116.525 -0.344 RESID 22 (S): HA 4.193 4.193 4.170 0.023 RESID 22 (S): CA 62.195 62.195 62.013 0.182 RESID 22 (S): CB 62.997 62.997 63.094 -0.097 RESID 22 (S): H 7.936 7.936 8.331 -0.395 RESID 23 (F): N 125.045 125.045 124.351 0.694 RESID 23 (F): HA 4.014 4.014 3.997 0.017 RESID 23 (F): CA 60.463 60.463 61.019 -0.555 RESID 23 (F): CB 38.969 38.969 38.859 0.110 RESID 23 (F): H 9.054 9.054 8.460 0.594 RESID 24 (M): N 117.336 117.336 119.523 -2.187 RESID 24 (M): HA 4.029 4.029 3.611 0.418 RESID 24 (M): CA 56.117 56.117 59.677 -3.560 RESID 24 (M): CB 30.378 30.378 32.604 -2.226 RESID 24 (M): H 8.314 8.314 8.828 -0.514 RESID 25 (Q): N 120.286 120.286 116.928 3.358 RESID 25 (Q): HA 3.982 3.982 4.068 -0.086 RESID 25 (Q): CA 59.206 59.206 58.298 0.908 RESID 25 (Q): CB 28.304 28.304 28.257 0.047 RESID 25 (Q): H 8.044 8.044 8.314 -0.270 RESID 26 (G): N 107.817 107.817 107.691 0.126 RESID 26 (G): CA 47.018 47.018 46.427 0.591 RESID 26 (G): H 8.101 8.101 8.221 -0.120 RESID 27 (L): N 122.926 122.926 122.552 0.374 RESID 27 (L): HA 3.786 3.786 3.968 -0.182 RESID 27 (L): CA 57.394 57.394 56.599 0.795 RESID 27 (L): CB 42.108 42.108 41.236 0.872 RESID 27 (L): H 8.391 8.391 8.258 0.133 RESID 28 (S): N 109.497 109.497 113.341 -3.844 RESID 28 (S): HA 4.150 4.150 4.235 -0.085 RESID 28 (S): CA 61.223 61.223 60.632 0.591 RESID 28 (S): CB 63.390 63.390 62.896 0.494 RESID 28 (S): H 7.519 7.519 7.646 -0.128 RESID 29 (S): N 114.590 114.590 114.432 0.158 RESID 29 (S): HA 4.739 4.739 4.456 0.283 RESID 29 (S): CA 58.035 58.035 58.105 -0.070 RESID 29 (S): CB 64.626 64.626 63.781 0.845 RESID 29 (S): H 7.451 7.451 7.521 -0.070 RESID 30 (M): N 122.408 122.408 123.487 -1.079 RESID 30 (M): HA 4.946 4.946 4.791 0.155 RESID 30 (M): CA 53.633 53.633 52.391 1.242 RESID 30 (M): CB 32.300 32.300 31.361 0.939 RESID 30 (M): H 7.659 7.659 7.367 0.292 RESID 31 (P): HA 4.668 4.668 4.546 0.122 RESID 31 (P): CA 62.950 62.950 63.371 -0.421 RESID 31 (P): CB 32.812 32.812 32.816 -0.004 RESID 32 (G): N 106.245 106.245 108.228 -1.983 RESID 32 (G): CA 45.791 45.791 44.847 0.944 RESID 32 (G): H 8.407 8.407 8.568 -0.161 RESID 33 (F): N 116.330 116.330 120.162 -3.832 RESID 33 (F): HA 5.157 5.157 4.764 0.393 RESID 33 (F): CA 56.933 56.933 58.032 -1.099 RESID 33 (F): CB 42.112 42.112 41.439 0.673 RESID 33 (F): H 7.865 7.865 7.456 0.409 RESID 34 (T): N 113.680 113.680 113.279 0.401 RESID 34 (T): HA 4.544 4.544 4.694 -0.150 RESID 34 (T): CA 60.409 60.409 60.424 -0.015 RESID 34 (T): CB 70.714 70.714 71.225 -0.511 RESID 34 (T): H 8.895 8.895 8.183 0.712 RESID 35 (A): N 123.074 123.074 125.076 -2.002 RESID 35 (A): HA 4.085 4.085 4.122 -0.037 RESID 35 (A): CA 55.897 55.897 55.252 0.645 RESID 35 (A): CB 18.168 18.168 18.500 -0.332 RESID 35 (A): H 8.880 8.880 8.697 0.183 RESID 36 (S): N 112.915 112.915 112.784 0.131 RESID 36 (S): HA 4.273 4.273 4.173 0.100 RESID 36 (S): CA 61.473 61.473 61.317 0.156 RESID 36 (S): CB 62.441 62.441 62.980 -0.539 RESID 36 (S): H 8.413 8.413 8.584 -0.171 RESID 37 (Q): N 121.627 121.627 120.380 1.247 RESID 37 (Q): HA 4.276 4.276 4.338 -0.062 RESID 37 (Q): CA 58.708 58.708 57.697 1.011 RESID 37 (Q): CB 29.193 29.193 28.806 0.387 RESID 37 (Q): H 7.639 7.639 7.671 -0.032 RESID 38 (L): N 119.757 119.757 120.841 -1.084 RESID 38 (L): HA 3.827 3.827 3.967 -0.140 RESID 38 (L): CA 57.999 57.999 57.187 0.812 RESID 38 (L): CB 41.026 41.026 41.252 -0.226 RESID 38 (L): H 8.351 8.351 7.884 0.467 RESID 39 (D): N 122.097 122.097 120.615 1.482 RESID 39 (D): HA 4.436 4.436 4.283 0.153 RESID 39 (D): CA 57.780 57.780 58.603 -0.823 RESID 39 (D): CB 40.372 40.372 40.750 -0.378 RESID 39 (D): H 7.962 7.962 7.719 0.243 RESID 40 (D): N 122.033 122.033 118.803 3.230 RESID 40 (D): HA 4.490 4.490 4.400 0.090 RESID 40 (D): CA 57.890 57.890 56.915 0.975 RESID 40 (D): CB 40.260 40.260 40.829 -0.569 RESID 40 (D): H 8.052 8.052 7.879 0.173 RESID 41 (M): N 121.130 121.130 118.448 2.682 RESID 41 (M): HA 4.191 4.191 4.137 0.054 RESID 41 (M): CA 57.798 57.798 57.796 0.002 RESID 41 (M): CB 31.529 31.529 31.189 0.339 RESID 41 (M): H 8.708 8.708 7.815 0.893 RESID 42 (S): N 116.303 116.303 115.230 1.073 RESID 42 (S): HA 4.301 4.301 4.292 0.009 RESID 42 (S): CA 62.145 62.145 61.356 0.789 RESID 42 (S): CB 62.835 62.835 62.818 0.017 RESID 42 (S): H 8.364 8.364 8.148 0.216 RESID 43 (T): N 119.136 119.136 119.471 -0.335 RESID 43 (T): HA 4.051 4.051 3.980 0.071 RESID 43 (T): CA 66.673 66.673 67.109 -0.437 RESID 43 (T): CB 68.635 68.635 68.791 -0.156 RESID 43 (T): H 7.944 7.944 7.440 0.504 RESID 44 (I): N 122.789 122.789 121.932 0.857 RESID 44 (I): HA 3.948 3.948 3.666 0.282 RESID 44 (I): CA 64.647 64.647 65.466 -0.819 RESID 44 (I): CB 38.047 38.047 37.472 0.575 RESID 44 (I): H 7.856 7.856 8.176 -0.320 RESID 45 (A): N 124.903 124.903 120.171 4.732 RESID 45 (A): HA 4.134 4.134 4.148 -0.014 RESID 45 (A): CA 56.079 56.079 54.774 1.305 RESID 45 (A): CB 18.978 18.978 18.377 0.601 RESID 45 (A): H 8.868 8.868 8.346 0.522 RESID 46 (Q): N 116.435 116.435 117.488 -1.053 RESID 46 (Q): HA 4.064 4.064 4.345 -0.281 RESID 46 (Q): CA 58.973 58.973 57.439 1.534 RESID 46 (Q): CB 28.320 28.320 29.303 -0.983 RESID 46 (Q): H 8.253 8.253 7.534 0.719 RESID 47 (S): N 116.211 116.211 115.943 0.268 RESID 47 (S): HA 4.249 4.249 4.163 0.086 RESID 47 (S): CA 61.766 61.766 61.363 0.403 RESID 47 (S): CB 62.874 62.874 63.141 -0.266 RESID 47 (S): H 8.242 8.242 8.379 -0.137 RESID 48 (M): N 122.179 122.179 121.158 1.021 RESID 48 (M): HA 4.109 4.109 4.152 -0.043 RESID 48 (M): CA 57.695 57.695 58.340 -0.645 RESID 48 (M): CB 31.370 31.370 32.129 -0.759 RESID 48 (M): H 8.198 8.198 8.198 0.000 RESID 49 (V): N 118.918 118.918 116.711 2.207 RESID 49 (V): HA 3.279 3.279 3.717 -0.438 RESID 49 (V): CA 67.937 67.937 66.057 1.880 RESID 49 (V): CB 31.553 31.553 31.198 0.355 RESID 49 (V): H 7.791 7.791 8.111 -0.320 RESID 50 (Q): N 118.407 118.407 119.056 -0.649 RESID 50 (Q): HA 4.092 4.092 3.939 0.153 RESID 50 (Q): CA 59.126 59.126 59.016 0.111 RESID 50 (Q): CB 28.203 28.203 28.047 0.156 RESID 50 (Q): H 8.206 8.206 7.711 0.495 RESID 51 (S): N 117.680 117.680 115.823 1.857 RESID 51 (S): HA 4.209 4.209 4.184 0.025 RESID 51 (S): CA 62.766 62.766 61.866 0.900 RESID 51 (S): CB 63.014 63.014 62.851 0.163 RESID 51 (S): H 8.394 8.394 7.649 0.745 RESID 52 (I): N 123.233 123.233 120.383 2.850 RESID 52 (I): HA 3.563 3.563 3.710 -0.147 RESID 52 (I): CA 64.881 64.881 64.323 0.557 RESID 52 (I): CB 37.871 37.871 37.468 0.403 RESID 52 (I): H 8.135 8.135 7.345 0.790 RESID 53 (Q): N 119.911 119.911 119.012 0.899 RESID 53 (Q): HA 3.925 3.925 4.032 -0.107 RESID 53 (Q): CA 59.571 59.571 58.597 0.974 RESID 53 (Q): CB 27.933 27.933 28.430 -0.497 RESID 53 (Q): H 8.600 8.600 8.350 0.250 RESID 54 (S): N 115.414 115.414 113.829 1.585 RESID 54 (S): HA 4.308 4.308 4.348 -0.040 RESID 54 (S): CA 61.468 61.468 60.745 0.723 RESID 54 (S): CB 62.950 62.950 63.445 -0.495 RESID 54 (S): H 8.304 8.304 7.748 0.556 RESID 55 (L): N 121.576 121.576 122.601 -1.025 RESID 55 (L): HA 4.065 4.065 4.083 -0.018 RESID 55 (L): CA 57.713 57.713 57.718 -0.005 RESID 55 (L): CB 42.353 42.353 41.981 0.372 RESID 55 (L): H 7.881 7.881 8.562 -0.681 RESID 56 (A): N 121.244 121.244 119.356 1.888 RESID 56 (A): HA 4.232 4.232 4.164 0.068 RESID 56 (A): CA 54.401 54.401 53.741 0.660 RESID 56 (A): CB 18.262 18.262 18.500 -0.238 RESID 56 (A): H 8.007 8.007 7.919 0.088 RESID 57 (A): N 121.370 121.370 118.679 2.691 RESID 57 (A): HA 4.213 4.213 4.461 -0.248 RESID 57 (A): CA 54.516 54.516 52.853 1.663 RESID 57 (A): CB 18.540 18.540 20.079 -1.539 RESID 57 (A): H 8.026 8.026 7.684 0.342 RESID 58 (Q): N 114.464 114.464 116.962 -2.498 RESID 58 (Q): HA 4.344 4.344 4.423 -0.079 RESID 58 (Q): CA 56.027 56.027 55.677 0.350 RESID 58 (Q): CB 29.687 29.687 30.791 -1.103 RESID 58 (Q): H 7.759 7.759 8.058 -0.299 RESID 59 (G): N 108.318 108.318 109.372 -1.054 RESID 59 (G): CA 46.136 46.136 44.952 1.185 RESID 59 (G): H 7.905 7.905 8.137 -0.232 RESID 60 (R): N 118.325 118.325 120.146 -1.821 RESID 60 (R): HA 4.526 4.526 4.583 -0.057 RESID 60 (R): CA 55.728 55.728 55.474 0.254 RESID 60 (R): CB 31.690 31.690 31.459 0.231 RESID 60 (R): H 8.097 8.097 8.276 -0.179 RESID 61 (T): N 116.640 116.640 118.638 -1.998 RESID 61 (T): HA 4.782 4.782 4.361 0.421 RESID 61 (T): CA 63.339 63.339 62.163 1.176 RESID 61 (T): CB 68.819 68.819 69.236 -0.416 RESID 61 (T): H 8.038 8.038 8.358 -0.320 RESID 62 (S): N 119.882 119.882 115.996 3.886 RESID 62 (S): HA 4.899 4.899 4.243 0.656 RESID 62 (S): CA 56.263 56.263 58.392 -2.129 RESID 62 (S): CB 63.827 63.827 62.790 1.037 RESID 62 (S): H 7.792 7.792 7.954 -0.162 RESID 63 (P): HA 4.299 4.299 4.221 0.078 RESID 63 (P): CA 65.816 65.816 65.204 0.612 RESID 63 (P): CB 32.217 32.217 32.018 0.199 RESID 64 (N): HA 4.547 4.547 4.503 0.044 RESID 64 (N): CA 56.195 56.195 56.158 0.036 RESID 64 (N): CB 38.070 38.070 37.610 0.460 RESID 65 (K): N 121.063 121.063 121.213 -0.150 RESID 65 (K): HA 4.182 4.182 4.100 0.082 RESID 65 (K): CA 58.552 58.552 58.631 -0.079 RESID 65 (K): CB 32.707 32.707 32.064 0.643 RESID 65 (K): H 7.762 7.762 7.608 0.154 RESID 66 (L): N 119.082 119.082 116.276 2.806 RESID 66 (L): HA 4.063 4.063 4.273 -0.210 RESID 66 (L): CA 57.998 57.998 56.656 1.342 RESID 66 (L): CB 41.461 41.461 40.775 0.686 RESID 66 (L): H 7.934 7.934 7.700 0.234 RESID 67 (Q): N 119.220 119.220 115.274 3.946 RESID 67 (Q): HA 4.207 4.207 4.534 -0.327 RESID 67 (Q): CA 59.087 59.087 56.742 2.345 RESID 67 (Q): CB 28.215 28.215 29.419 -1.204 RESID 67 (Q): H 8.201 8.201 7.707 0.494 RESID 68 (A): N 121.749 121.749 122.390 -0.641 RESID 68 (A): HA 4.179 4.179 4.383 -0.204 RESID 68 (A): CA 55.275 55.275 54.232 1.043 RESID 68 (A): CB 18.105 18.105 20.466 -2.361 RESID 68 (A): H 7.739 7.739 7.832 -0.093 RESID 69 (L): N 120.591 120.591 119.436 1.155 RESID 69 (L): HA 3.995 3.995 3.784 0.211 RESID 69 (L): CA 57.974 57.974 57.762 0.212 RESID 69 (L): CB 41.338 41.338 41.086 0.252 RESID 69 (L): H 7.888 7.888 8.751 -0.863 RESID 70 (N): N 119.586 119.586 117.679 1.907 RESID 70 (N): HA 4.531 4.531 5.065 -0.534 RESID 70 (N): CA 57.020 57.020 56.155 0.865 RESID 70 (N): CB 38.848 38.848 37.987 0.861 RESID 70 (N): H 8.356 8.356 8.232 0.124 RESID 71 (M): N 117.354 117.354 118.697 -1.343 RESID 71 (M): HA 4.271 4.271 4.501 -0.230 RESID 71 (M): CA 59.088 59.088 57.932 1.156 RESID 71 (M): CB 32.746 32.746 32.573 0.173 RESID 71 (M): H 8.207 8.207 7.498 0.709 RESID 72 (A): N 123.354 123.354 123.761 -0.407 RESID 72 (A): HA 4.074 4.074 3.927 0.147 RESID 72 (A): CA 55.127 55.127 55.222 -0.095 RESID 72 (A): CB 18.157 18.157 18.047 0.110 RESID 72 (A): H 8.075 8.075 7.822 0.253 RESID 73 (F): N 120.968 120.968 116.477 4.491 RESID 73 (F): HA 4.518 4.518 4.359 0.159 RESID 73 (F): CA 59.432 59.432 58.417 1.015 RESID 73 (F): CB 39.597 39.597 37.941 1.656 RESID 73 (F): H 8.546 8.546 7.875 0.671 RESID 74 (A): N 119.865 119.865 122.617 -2.752 RESID 74 (A): HA 3.741 3.741 3.521 0.220 RESID 74 (A): CA 55.394 55.394 54.518 0.876 RESID 74 (A): CB 20.409 20.409 17.885 2.524 RESID 74 (A): H 8.593 8.593 7.169 1.424 RESID 75 (S): N 112.870 112.870 113.710 -0.840 RESID 75 (S): HA 3.581 3.581 3.955 -0.374 RESID 75 (S): CA 61.879 61.879 60.621 1.258 RESID 75 (S): CB 62.010 62.010 62.149 -0.139 RESID 75 (S): H 8.501 8.501 7.949 0.552 RESID 76 (S): N 118.492 118.492 117.972 0.520 RESID 76 (S): HA 4.301 4.301 4.194 0.107 RESID 76 (S): CA 62.748 62.748 61.750 0.998 RESID 76 (S): CB 63.013 63.013 63.130 -0.117 RESID 76 (S): H 8.152 8.152 7.618 0.534 RESID 77 (M): N 120.358 120.358 120.301 0.057 RESID 77 (M): HA 3.999 3.999 4.335 -0.336 RESID 77 (M): CA 60.024 60.024 58.965 1.059 RESID 77 (M): CB 34.657 34.657 32.435 2.222 RESID 77 (M): H 8.130 8.130 8.410 -0.280 RESID 78 (A): N 121.547 121.547 121.690 -0.143 RESID 78 (A): HA 3.926 3.926 4.066 -0.140 RESID 78 (A): CA 55.596 55.596 55.790 -0.194 RESID 78 (A): CB 20.399 20.399 18.074 2.325 RESID 78 (A): H 8.534 8.534 7.904 0.630 RESID 79 (E): N 116.654 116.654 118.089 -1.435 RESID 79 (E): HA 3.980 3.980 4.104 -0.124 RESID 79 (E): CA 59.402 59.402 58.849 0.553 RESID 79 (E): CB 29.823 29.823 29.134 0.688 RESID 79 (E): H 7.557 7.557 7.779 -0.222 RESID 80 (I): N 118.293 118.293 119.596 -1.303 RESID 80 (I): HA 3.958 3.958 3.785 0.173 RESID 80 (I): CA 63.785 63.785 64.647 -0.862 RESID 80 (I): CB 38.307 38.307 38.111 0.196 RESID 80 (I): H 7.239 7.239 7.195 0.044 RESID 81 (A): N 121.511 121.511 122.903 -1.392 RESID 81 (A): HA 3.960 3.960 3.953 0.007 RESID 81 (A): CA 54.738 54.738 54.650 0.088 RESID 81 (A): CB 17.957 17.957 18.571 -0.614 RESID 81 (A): H 8.595 8.595 8.502 0.093 RESID 82 (A): N 116.183 116.183 117.291 -1.108 RESID 82 (A): HA 4.288 4.288 4.382 -0.094 RESID 82 (A): CA 52.601 52.601 51.420 1.181 RESID 82 (A): CB 19.394 19.394 17.935 1.459 RESID 82 (A): H 8.001 8.001 7.958 0.043 RESID 83 (S): N 113.212 113.212 114.763 -1.551 RESID 83 (S): HA 4.319 4.319 4.351 -0.032 RESID 83 (S): CA 59.243 59.243 58.831 0.412 RESID 83 (S): CB 63.971 63.971 63.654 0.317 RESID 83 (S): H 7.391 7.391 7.605 -0.214 RESID 84 (E): N 123.385 123.385 117.183 6.202 RESID 84 (E): HA 4.431 4.431 3.936 0.495 RESID 84 (E): CA 56.656 56.656 57.597 -0.941 RESID 84 (E): CB 30.576 30.576 28.204 2.372 RESID 84 (E): H 8.421 8.421 8.209 0.212 RESID 85 (E): N 121.674 121.674 119.122 2.552 RESID 85 (E): HA 4.274 4.274 4.431 -0.157 RESID 85 (E): CA 57.127 57.127 56.533 0.594 RESID 85 (E): CB 30.191 30.191 31.040 -0.849 RESID 85 (E): H 8.407 8.407 8.068 0.339 RESID 86 (G): N 110.617 110.617 106.537 4.080 RESID 86 (G): CA 45.724 45.724 45.785 -0.061 RESID 86 (G): H 8.564 8.564 8.523 0.041 RESID 87 (G): N 108.562 108.562 108.602 -0.040 RESID 87 (G): CA 45.466 45.466 44.320 1.146 RESID 87 (G): H 8.257 8.257 8.422 -0.165 RESID 88 (G): N 107.890 107.890 107.279 0.611 RESID 88 (G): CA 44.884 44.884 44.999 -0.116 RESID 88 (G): H 8.100 8.100 8.040 0.060 RESID 89 (S): N 115.889 115.889 115.257 0.632 RESID 89 (S): HA 4.594 4.594 4.454 0.140 RESID 89 (S): CA 57.382 57.382 57.030 0.352 RESID 89 (S): CB 65.271 65.271 64.913 0.358 RESID 89 (S): H 8.474 8.474 8.212 0.262 RESID 90 (L): N 124.688 124.688 120.282 4.406 RESID 90 (L): HA 4.124 4.124 4.099 0.025 RESID 90 (L): CA 58.560 58.560 56.342 2.218 RESID 90 (L): CB 41.418 41.418 41.462 -0.044 RESID 90 (L): H 8.867 8.867 8.511 0.356 RESID 91 (S): N 114.045 114.045 114.649 -0.604 RESID 91 (S): CA 61.331 61.331 61.330 0.001 RESID 91 (S): CB 62.080 62.080 63.064 -0.984 RESID 91 (S): H 8.501 8.501 7.680 0.821 RESID 92 (T): N 121.036 121.036 115.733 5.303 RESID 92 (T): HA 4.006 4.006 4.400 -0.394 RESID 92 (T): CA 66.537 66.537 64.718 1.819 RESID 92 (T): CB 68.326 68.326 69.014 -0.689 RESID 92 (T): H 7.818 7.818 7.479 0.339 RESID 93 (K): N 120.426 120.426 122.865 -2.439 RESID 93 (K): HA 3.789 3.789 3.894 -0.105 RESID 93 (K): CA 61.114 61.114 59.197 1.917 RESID 93 (K): CB 33.469 33.469 31.745 1.724 RESID 93 (K): H 8.146 8.146 7.385 0.761 RESID 94 (T): N 111.775 111.775 112.243 -0.468 RESID 94 (T): HA 3.933 3.933 4.217 -0.284 RESID 94 (T): CA 67.228 67.228 66.462 0.766 RESID 94 (T): CB 68.083 68.083 68.307 -0.224 RESID 94 (T): H 8.881 8.881 8.293 0.588 RESID 95 (S): N 119.066 119.066 118.334 0.732 RESID 95 (S): HA 4.397 4.397 4.224 0.173 RESID 95 (S): CA 62.060 62.060 62.355 -0.295 RESID 95 (S): CB 62.693 62.693 62.671 0.022 RESID 95 (S): H 8.134 8.134 8.283 -0.149 RESID 96 (S): N 121.588 121.588 118.150 3.438 RESID 96 (S): HA 4.462 4.462 4.326 0.136 RESID 96 (S): CA 62.623 62.623 61.765 0.858 RESID 96 (S): CB 62.866 62.866 63.019 -0.153 RESID 96 (S): H 8.642 8.642 7.805 0.837 RESID 97 (I): N 122.467 122.467 124.384 -1.917 RESID 97 (I): HA 3.797 3.797 3.826 -0.029 RESID 97 (I): CA 66.834 66.834 65.606 1.228 RESID 97 (I): CB 38.715 38.715 37.754 0.961 RESID 97 (I): H 8.482 8.482 7.825 0.657 RESID 98 (A): N 122.100 122.100 121.979 0.121 RESID 98 (A): HA 4.054 4.054 4.032 0.022 RESID 98 (A): CA 56.228 56.228 55.477 0.750 RESID 98 (A): CB 18.417 18.417 18.259 0.158 RESID 98 (A): H 8.437 8.437 8.413 0.024 RESID 99 (S): N 115.737 115.737 115.137 0.600 RESID 99 (S): HA 4.366 4.366 4.208 0.158 RESID 99 (S): CA 62.029 62.029 62.356 -0.327 RESID 99 (S): CB 63.230 63.230 62.997 0.233 RESID 99 (S): H 8.658 8.658 8.112 0.546 RESID 100 (A): N 124.292 124.292 125.107 -0.815 RESID 100 (A): HA 4.245 4.245 3.962 0.283 RESID 100 (A): CA 55.391 55.391 55.221 0.170 RESID 100 (A): CB 18.492 18.492 18.208 0.284 RESID 100 (A): H 8.976 8.976 8.478 0.498 RESID 101 (M): N 119.143 119.143 117.901 1.242 RESID 101 (M): HA 4.054 4.054 4.037 0.017 RESID 101 (M): CA 61.026 61.026 59.879 1.147 RESID 101 (M): CB 34.483 34.483 32.714 1.770 RESID 101 (M): H 9.063 9.063 8.430 0.633 RESID 102 (S): N 116.778 116.778 115.862 0.916 RESID 102 (S): HA 4.363 4.363 4.275 0.088 RESID 102 (S): CA 63.348 63.348 62.078 1.270 RESID 102 (S): CB 62.593 62.593 63.171 -0.578 RESID 102 (S): H 8.693 8.693 8.350 0.343 RESID 103 (N): N 117.982 117.982 120.025 -2.043 RESID 103 (N): HA 4.464 4.464 4.578 -0.114 RESID 103 (N): CA 56.662 56.662 55.848 0.814 RESID 103 (N): CB 38.517 38.517 38.409 0.108 RESID 103 (N): H 8.108 8.108 8.386 -0.278 RESID 104 (A): N 122.272 122.272 122.778 -0.506 RESID 104 (A): HA 4.240 4.240 4.014 0.226 RESID 104 (A): CA 54.843 54.843 55.185 -0.342 RESID 104 (A): CB 18.233 18.233 18.176 0.057 RESID 104 (A): H 7.892 7.892 8.315 -0.423 RESID 105 (F): N 119.096 119.096 120.212 -1.116 RESID 105 (F): HA 4.400 4.400 4.445 -0.045 RESID 105 (F): CA 63.843 63.843 59.950 3.893 RESID 105 (F): CB 39.487 39.487 39.017 0.470 RESID 105 (F): H 8.580 8.580 8.831 -0.251 RESID 106 (L): N 121.540 121.540 118.595 2.945 RESID 106 (L): HA 3.736 3.736 3.877 -0.141 RESID 106 (L): CA 59.156 59.156 57.966 1.190 RESID 106 (L): CB 41.335 41.335 41.655 -0.320 RESID 106 (L): H 8.226 8.226 7.668 0.558 RESID 107 (Q): N 114.603 114.603 117.061 -2.458 RESID 107 (Q): HA 4.190 4.190 4.241 -0.051 RESID 107 (Q): CA 57.418 57.418 58.189 -0.771 RESID 107 (Q): CB 29.491 29.491 28.317 1.174 RESID 107 (Q): H 8.132 8.132 8.362 -0.230 RESID 108 (T): N 108.290 108.290 110.351 -2.061 RESID 108 (T): HA 4.518 4.518 4.471 0.047 RESID 108 (T): CA 62.483 62.483 63.641 -1.157 RESID 108 (T): CB 70.390 70.390 69.568 0.822 RESID 108 (T): H 7.726 7.726 7.713 0.013 RESID 109 (T): N 113.407 113.407 113.188 0.219 RESID 109 (T): HA 4.586 4.586 4.528 0.058 RESID 109 (T): CA 62.325 62.325 61.570 0.755 RESID 109 (T): CB 70.696 70.696 70.171 0.525 RESID 109 (T): H 8.907 8.907 8.050 0.857 RESID 110 (G): N 109.267 109.267 109.890 -0.623 RESID 110 (G): CA 45.568 45.568 45.633 -0.065 RESID 110 (G): H 8.361 8.361 8.079 0.282 RESID 111 (V): N 119.375 119.375 120.858 -1.483 RESID 111 (V): HA 4.255 4.255 4.105 0.150 RESID 111 (V): CA 60.882 60.882 60.815 0.067 RESID 111 (V): CB 35.436 35.436 33.389 2.046 RESID 111 (V): H 7.784 7.784 7.576 0.208 RESID 112 (V): N 125.327 125.327 123.337 1.990 RESID 112 (V): HA 3.212 3.212 3.333 -0.121 RESID 112 (V): CA 64.479 64.479 59.787 4.692 RESID 112 (V): CB 32.696 32.696 34.520 -1.824 RESID 112 (V): H 8.747 8.747 8.091 0.656 RESID 113 (N): HA 4.502 4.502 4.784 -0.282 RESID 113 (N): CA 50.193 50.193 51.615 -1.423 RESID 113 (N): CB 37.122 37.122 38.596 -1.474 RESID 114 (Q): N 124.067 124.067 128.939 -4.872 RESID 114 (Q): HA 3.937 3.937 4.361 -0.424 RESID 114 (Q): CA 59.418 59.418 60.176 -0.758 RESID 114 (Q): CB 26.547 26.547 26.930 -0.383 RESID 114 (Q): H 8.394 8.394 8.920 -0.526 RESID 115 (P): HA 4.250 4.250 4.212 0.038 RESID 115 (P): CA 66.672 66.672 66.131 0.541 RESID 115 (P): CB 31.299 31.299 31.235 0.063 RESID 116 (F): N 117.820 117.820 118.811 -0.991 RESID 116 (F): HA 4.202 4.202 4.253 -0.051 RESID 116 (F): CA 61.331 61.331 61.496 -0.165 RESID 116 (F): CB 39.519 39.519 39.055 0.464 RESID 116 (F): H 7.268 7.268 8.369 -1.101 RESID 117 (I): N 119.434 119.434 119.529 -0.095 RESID 117 (I): HA 3.534 3.534 3.407 0.127 RESID 117 (I): CA 65.747 65.747 65.214 0.533 RESID 117 (I): CB 38.195 38.195 37.626 0.569 RESID 117 (I): H 7.641 7.641 7.965 -0.324 RESID 118 (N): N 119.834 119.834 118.816 1.018 RESID 118 (N): HA 4.313 4.313 4.508 -0.195 RESID 118 (N): CA 55.701 55.701 55.683 0.018 RESID 118 (N): CB 37.521 37.521 37.990 -0.469 RESID 118 (N): H 8.985 8.985 8.372 0.613 RESID 119 (E): N 121.164 121.164 122.102 -0.938 RESID 119 (E): HA 4.023 4.023 4.025 -0.002 RESID 119 (E): CA 59.637 59.637 59.304 0.333 RESID 119 (E): CB 29.716 29.716 29.781 -0.065 RESID 119 (E): H 8.090 8.090 8.170 -0.080 RESID 120 (I): N 117.906 117.906 118.617 -0.711 RESID 120 (I): HA 3.754 3.754 3.668 0.086 RESID 120 (I): CA 62.968 62.968 64.042 -1.074 RESID 120 (I): CB 35.814 35.814 36.764 -0.950 RESID 120 (I): H 8.025 8.025 8.358 -0.333 RESID 121 (T): N 112.720 112.720 113.874 -1.154 RESID 121 (T): HA 3.767 3.767 3.901 -0.134 RESID 121 (T): CA 67.203 67.203 66.474 0.729 RESID 121 (T): CB 68.380 68.380 68.147 0.233 RESID 121 (T): H 8.665 8.665 7.943 0.722 RESID 122 (Q): N 123.165 123.165 121.883 1.282 RESID 122 (Q): HA 4.088 4.088 4.079 0.009 RESID 122 (Q): CA 59.262 59.262 58.807 0.455 RESID 122 (Q): CB 28.161 28.161 28.630 -0.469 RESID 122 (Q): H 8.128 8.128 7.590 0.538 RESID 123 (L): N 120.702 120.702 120.921 -0.219 RESID 123 (L): HA 3.923 3.923 3.647 0.276 RESID 123 (L): CA 58.118 58.118 58.078 0.040 RESID 123 (L): CB 42.990 42.990 41.602 1.389 RESID 123 (L): H 8.173 8.173 8.336 -0.163 RESID 124 (V): N 118.840 118.840 119.496 -0.656 RESID 124 (V): HA 3.615 3.615 3.778 -0.163 RESID 124 (V): CA 67.324 67.324 66.403 0.921 RESID 124 (V): CB 31.553 31.553 31.337 0.216 RESID 124 (V): H 8.742 8.742 8.666 0.076 RESID 125 (S): N 112.613 112.613 116.173 -3.560 RESID 125 (S): HA 4.050 4.050 4.123 -0.073 RESID 125 (S): CA 62.568 62.568 61.919 0.649 RESID 125 (S): CB 62.960 62.960 62.851 0.109 RESID 125 (S): H 7.883 7.883 7.797 0.086 RESID 126 (M): N 120.939 120.939 120.959 -0.020 RESID 126 (M): HA 4.052 4.052 4.143 -0.091 RESID 126 (M): CA 59.009 59.009 57.937 1.072 RESID 126 (M): CB 32.780 32.780 32.260 0.520 RESID 126 (M): H 8.091 8.091 7.887 0.204 RESID 127 (F): N 118.732 118.732 117.571 1.161 RESID 127 (F): HA 4.465 4.465 4.280 0.185 RESID 127 (F): CA 60.596 60.596 59.510 1.086 RESID 127 (F): CB 38.911 38.911 37.500 1.411 RESID 127 (F): H 8.755 8.755 8.408 0.347 RESID 128 (A): N 121.647 121.647 122.045 -0.398 RESID 128 (A): HA 4.217 4.217 4.055 0.162 RESID 128 (A): CA 54.504 54.504 54.619 -0.115 RESID 128 (A): CB 19.557 19.557 18.470 1.087 RESID 128 (A): H 8.638 8.638 7.755 0.883 RESID 129 (Q): N 115.892 115.892 120.106 -4.214 RESID 129 (Q): HA 4.223 4.223 4.143 0.080 RESID 129 (Q): CA 57.240 57.240 58.151 -0.911 RESID 129 (Q): CB 29.377 29.377 28.759 0.618 RESID 129 (Q): H 7.789 7.789 7.890 -0.101 RESID 130 (A): N 122.349 122.349 119.511 2.838 RESID 130 (A): HA 4.271 4.271 4.530 -0.259 RESID 130 (A): CA 53.907 53.907 50.895 3.012 RESID 130 (A): CB 18.985 18.985 18.786 0.199 RESID 130 (A): H 7.791 7.791 8.252 -0.461 RESID 131 (G): N 106.497 106.497 108.115 -1.618 RESID 131 (G): CA 45.772 45.772 44.950 0.822 RESID 131 (G): H 8.157 8.157 7.736 0.421 RESID 132 (M): N 119.229 119.229 120.738 -1.509 RESID 132 (M): HA 4.473 4.473 4.544 -0.071 RESID 132 (M): CA 55.973 55.973 54.552 1.421 RESID 132 (M): CB 33.129 33.129 32.173 0.956 RESID 132 (M): H 7.929 7.929 7.648 0.281 RESID 133 (N): N 118.982 118.982 120.320 -1.338 RESID 133 (N): HA 4.741 4.741 4.740 0.001 RESID 133 (N): CA 53.368 53.368 53.051 0.317 RESID 133 (N): CB 39.349 39.349 40.048 -0.700 RESID 133 (N): H 8.334 8.334 7.902 0.432 RESID 134 (D): N 120.983 120.983 124.915 -3.932 RESID 134 (D): HA 4.643 4.643 4.686 -0.043 RESID 134 (D): CA 54.507 54.507 55.044 -0.537 RESID 134 (D): CB 41.283 41.283 39.719 1.564 RESID 134 (D): H 8.282 8.282 8.800 -0.518 RESID 135 (V): N 119.922 119.922 121.219 -1.297 RESID 135 (V): HA 4.197 4.197 4.114 0.083 RESID 135 (V): CA 62.327 62.327 63.553 -1.226 RESID 135 (V): CB 32.714 32.714 33.097 -0.383 RESID 135 (V): H 8.080 8.080 8.023 0.057 RESID 136 (S): N 119.994 119.994 115.121 4.873 RESID 136 (S): HA 4.459 4.459 4.646 -0.187 RESID 136 (S): CA 58.412 58.412 58.290 0.122 RESID 136 (S): CB 64.068 64.068 63.568 0.500 RESID 136 (S): H 8.397 8.397 8.301 0.096 N HA C CA CB H RESID 4 (N): 4.598 ----- ----- 2.592 ----- -0.499 RESID 6 (H): ----- 0.198 ----- -0.443 2.019 ----- RESID 7 (T): -7.585 -0.271 ----- 1.509 -1.632 0.434 RESID 8 (T): 1.233 -0.267 ----- 0.510 0.123 -0.177 RESID 9 (P): ----- -0.092 ----- 0.111 0.694 ----- RESID 10 (W): -4.775 0.190 ----- -1.106 1.968 -0.503 RESID 11 (T): -5.724 -0.301 ----- -0.088 0.208 -0.202 RESID 12 (N): -2.412 -0.068 ----- 0.774 0.364 -0.543 RESID 13 (P): ----- -0.088 ----- -0.039 0.509 ----- RESID 14 (G): 1.973 ----- ----- 0.308 ----- -0.141 RESID 15 (L): 1.721 0.419 ----- 0.399 0.159 -0.093 RESID 16 (A): -1.700 -0.097 ----- 1.188 0.767 -0.052 RESID 17 (E): -1.043 -0.089 ----- 0.671 0.781 -0.610 RESID 18 (N): -0.718 -0.002 ----- 0.489 0.022 -0.187 RESID 19 (F): -1.633 -0.193 ----- 0.613 0.588 0.806 RESID 20 (M): 0.521 0.468 ----- -0.043 0.775 0.263 RESID 21 (N): -0.429 0.105 ----- -0.783 -0.439 -0.073 RESID 22 (S): -0.344 0.023 ----- 0.182 -0.097 -0.395 RESID 23 (F): 0.694 0.017 ----- -0.555 0.110 0.594 RESID 24 (M): -2.187 0.418 ----- -3.560 -2.226 -0.514 RESID 25 (Q): 3.358 -0.086 ----- 0.908 0.047 -0.270 RESID 26 (G): 0.126 ----- ----- 0.591 ----- -0.120 RESID 27 (L): 0.374 -0.182 ----- 0.795 0.872 0.133 RESID 28 (S): -3.844 -0.085 ----- 0.591 0.494 -0.128 RESID 29 (S): 0.158 0.283 ----- -0.070 0.845 -0.070 RESID 30 (M): -1.079 0.155 ----- 1.242 0.939 0.292 RESID 31 (P): ----- 0.122 ----- -0.421 -0.004 ----- RESID 32 (G): -1.983 ----- ----- 0.944 ----- -0.161 RESID 33 (F): -3.832 0.393 ----- -1.099 0.673 0.409 RESID 34 (T): 0.401 -0.150 ----- -0.015 -0.511 0.712 RESID 35 (A): -2.002 -0.037 ----- 0.645 -0.332 0.183 RESID 36 (S): 0.131 0.100 ----- 0.156 -0.539 -0.171 RESID 37 (Q): 1.247 -0.062 ----- 1.011 0.387 -0.032 RESID 38 (L): -1.084 -0.140 ----- 0.812 -0.226 0.467 RESID 39 (D): 1.482 0.153 ----- -0.823 -0.378 0.243 RESID 40 (D): 3.230 0.090 ----- 0.975 -0.569 0.173 RESID 41 (M): 2.682 0.054 ----- 0.002 0.339 0.893 RESID 42 (S): 1.073 0.009 ----- 0.789 0.017 0.216 RESID 43 (T): -0.335 0.071 ----- -0.437 -0.156 0.504 RESID 44 (I): 0.857 0.282 ----- -0.819 0.575 -0.320 RESID 45 (A): 4.732 -0.014 ----- 1.305 0.601 0.522 RESID 46 (Q): -1.053 -0.281 ----- 1.534 -0.983 0.719 RESID 47 (S): 0.268 0.086 ----- 0.403 -0.266 -0.137 RESID 48 (M): 1.021 -0.043 ----- -0.645 -0.759 0.000 RESID 49 (V): 2.207 -0.438 ----- 1.880 0.355 -0.320 RESID 50 (Q): -0.649 0.153 ----- 0.111 0.156 0.495 RESID 51 (S): 1.857 0.025 ----- 0.900 0.163 0.745 RESID 52 (I): 2.850 -0.147 ----- 0.557 0.403 0.790 RESID 53 (Q): 0.899 -0.107 ----- 0.974 -0.497 0.250 RESID 54 (S): 1.585 -0.040 ----- 0.723 -0.495 0.556 RESID 55 (L): -1.025 -0.018 ----- -0.005 0.372 -0.681 RESID 56 (A): 1.888 0.068 ----- 0.660 -0.238 0.088 RESID 57 (A): 2.691 -0.248 ----- 1.663 -1.539 0.342 RESID 58 (Q): -2.498 -0.079 ----- 0.350 -1.103 -0.299 RESID 59 (G): -1.054 ----- ----- 1.185 ----- -0.232 RESID 60 (R): -1.821 -0.057 ----- 0.254 0.231 -0.179 RESID 61 (T): -1.998 0.421 ----- 1.176 -0.416 -0.320 RESID 62 (S): 3.886 0.656 ----- -2.129 1.037 -0.162 RESID 63 (P): ----- 0.078 ----- 0.612 0.199 ----- RESID 64 (N): ----- 0.044 ----- 0.036 0.460 ----- RESID 65 (K): -0.150 0.082 ----- -0.079 0.643 0.154 RESID 66 (L): 2.806 -0.210 ----- 1.342 0.686 0.234 RESID 67 (Q): 3.946 -0.327 ----- 2.345 -1.204 0.494 RESID 68 (A): -0.641 -0.204 ----- 1.043 -2.361 -0.093 RESID 69 (L): 1.155 0.211 ----- 0.212 0.252 -0.863 RESID 70 (N): 1.907 -0.534 ----- 0.865 0.861 0.124 RESID 71 (M): -1.343 -0.230 ----- 1.156 0.173 0.709 RESID 72 (A): -0.407 0.147 ----- -0.095 0.110 0.253 RESID 73 (F): 4.491 0.159 ----- 1.015 1.656 0.671 RESID 74 (A): -2.752 0.220 ----- 0.876 2.524 1.424 RESID 75 (S): -0.840 -0.374 ----- 1.258 -0.139 0.552 RESID 76 (S): 0.520 0.107 ----- 0.998 -0.117 0.534 RESID 77 (M): 0.057 -0.336 ----- 1.059 2.222 -0.280 RESID 78 (A): -0.143 -0.140 ----- -0.194 2.325 0.630 RESID 79 (E): -1.435 -0.124 ----- 0.553 0.688 -0.222 RESID 80 (I): -1.303 0.173 ----- -0.862 0.196 0.044 RESID 81 (A): -1.392 0.007 ----- 0.088 -0.614 0.093 RESID 82 (A): -1.108 -0.094 ----- 1.181 1.459 0.043 RESID 83 (S): -1.551 -0.032 ----- 0.412 0.317 -0.214 RESID 84 (E): 6.202 0.495 ----- -0.941 2.372 0.212 RESID 85 (E): 2.552 -0.157 ----- 0.594 -0.849 0.339 RESID 86 (G): 4.080 ----- ----- -0.061 ----- 0.041 RESID 87 (G): -0.040 ----- ----- 1.146 ----- -0.165 RESID 88 (G): 0.611 ----- ----- -0.116 ----- 0.060 RESID 89 (S): 0.632 0.140 ----- 0.352 0.358 0.262 RESID 90 (L): 4.406 0.025 ----- 2.218 -0.044 0.356 RESID 91 (S): -0.604 ----- ----- 0.001 -0.984 0.821 RESID 92 (T): 5.303 -0.394 ----- 1.819 -0.689 0.339 RESID 93 (K): -2.439 -0.105 ----- 1.917 1.724 0.761 RESID 94 (T): -0.468 -0.284 ----- 0.766 -0.224 0.588 RESID 95 (S): 0.732 0.173 ----- -0.295 0.022 -0.149 RESID 96 (S): 3.438 0.136 ----- 0.858 -0.153 0.837 RESID 97 (I): -1.917 -0.029 ----- 1.228 0.961 0.657 RESID 98 (A): 0.121 0.022 ----- 0.750 0.158 0.024 RESID 99 (S): 0.600 0.158 ----- -0.327 0.233 0.546 RESID 100 (A): -0.815 0.283 ----- 0.170 0.284 0.498 RESID 101 (M): 1.242 0.017 ----- 1.147 1.770 0.633 RESID 102 (S): 0.916 0.088 ----- 1.270 -0.578 0.343 RESID 103 (N): -2.043 -0.114 ----- 0.814 0.108 -0.278 RESID 104 (A): -0.506 0.226 ----- -0.342 0.057 -0.423 RESID 105 (F): -1.116 -0.045 ----- 3.893 0.470 -0.251 RESID 106 (L): 2.945 -0.141 ----- 1.190 -0.320 0.558 RESID 107 (Q): -2.458 -0.051 ----- -0.771 1.174 -0.230 RESID 108 (T): -2.061 0.047 ----- -1.157 0.822 0.013 RESID 109 (T): 0.219 0.058 ----- 0.755 0.525 0.857 RESID 110 (G): -0.623 ----- ----- -0.065 ----- 0.282 RESID 111 (V): -1.483 0.150 ----- 0.067 2.046 0.208 RESID 112 (V): 1.990 -0.121 ----- 4.692 -1.824 0.656 RESID 113 (N): ----- -0.282 ----- -1.423 -1.474 ----- RESID 114 (Q): -4.872 -0.424 ----- -0.758 -0.383 -0.526 RESID 115 (P): ----- 0.038 ----- 0.541 0.063 ----- RESID 116 (F): -0.991 -0.051 ----- -0.165 0.464 -1.101 RESID 117 (I): -0.095 0.127 ----- 0.533 0.569 -0.324 RESID 118 (N): 1.018 -0.195 ----- 0.018 -0.469 0.613 RESID 119 (E): -0.938 -0.002 ----- 0.333 -0.065 -0.080 RESID 120 (I): -0.711 0.086 ----- -1.074 -0.950 -0.333 RESID 121 (T): -1.154 -0.134 ----- 0.729 0.233 0.722 RESID 122 (Q): 1.282 0.009 ----- 0.455 -0.469 0.538 RESID 123 (L): -0.219 0.276 ----- 0.040 1.389 -0.163 RESID 124 (V): -0.656 -0.163 ----- 0.921 0.216 0.076 RESID 125 (S): -3.560 -0.073 ----- 0.649 0.109 0.086 RESID 126 (M): -0.020 -0.091 ----- 1.072 0.520 0.204 RESID 127 (F): 1.161 0.185 ----- 1.086 1.411 0.347 RESID 128 (A): -0.398 0.162 ----- -0.115 1.087 0.883 RESID 129 (Q): -4.214 0.080 ----- -0.911 0.618 -0.101 RESID 130 (A): 2.838 -0.259 ----- 3.012 0.199 -0.461 RESID 131 (G): -1.618 ----- ----- 0.822 ----- 0.421 RESID 132 (M): -1.509 -0.071 ----- 1.421 0.956 0.281 RESID 133 (N): -1.338 0.001 ----- 0.317 -0.700 0.432 RESID 134 (D): -3.932 -0.043 ----- -0.537 1.564 -0.518 RESID 135 (V): -1.297 0.083 ----- -1.226 -0.383 0.057 RESID 136 (S): 4.873 -0.187 ----- 0.122 0.500 0.096 DATA CS_STAT_INFO N RMS: 2.336 ppm Count: 124 Average Difference: -0.015 +/- 2.346 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 139 Average Difference: -0.020 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 133 Average Difference: -0.455 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 122 Average Difference: -0.221 +/- 0.897 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 124 Average Difference: -0.138 +/- 0.434 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 45.609 -0.340 RESID 4 (N): N 124.122 124.122 119.725 4.397 RESID 4 (N): CA 54.827 54.827 54.847 -0.020 RESID 4 (N): H 7.979 7.979 8.623 -0.644 RESID 6 (H): HA 4.692 4.692 4.910 -0.218 RESID 6 (H): CA 56.068 56.068 53.770 2.298 RESID 6 (H): CB 31.102 31.102 30.407 0.695 RESID 7 (T): N 115.462 115.462 122.140 -6.678 RESID 7 (T): HA 4.312 4.312 4.197 0.115 RESID 7 (T): CA 62.316 62.316 63.136 -0.820 RESID 7 (T): CB 69.849 69.849 69.389 0.460 RESID 7 (T): H 8.132 8.132 8.456 -0.324 RESID 8 (T): N 115.752 115.752 116.802 -1.050 RESID 8 (T): HA 4.164 4.164 4.324 -0.160 RESID 8 (T): CA 58.419 58.419 58.352 0.067 RESID 8 (T): CB 69.385 69.385 69.153 0.231 RESID 8 (T): H 7.981 7.981 7.688 0.293 RESID 9 (P): HA 3.952 3.952 4.019 -0.067 RESID 9 (P): CA 63.035 63.035 63.044 -0.009 RESID 9 (P): CB 30.659 30.659 30.597 0.062 RESID 10 (W): N 111.703 111.703 114.420 -2.717 RESID 10 (W): HA 4.896 4.896 4.719 0.177 RESID 10 (W): CA 54.469 54.469 55.905 -1.436 RESID 10 (W): CB 31.246 31.246 28.193 3.053 RESID 10 (W): H 6.710 6.710 7.157 -0.447 RESID 11 (T): N 106.459 106.459 110.647 -4.188 RESID 11 (T): HA 3.893 3.893 4.150 -0.257 RESID 11 (T): CA 64.050 64.050 63.567 0.483 RESID 11 (T): CB 69.312 69.312 68.919 0.393 RESID 11 (T): H 7.197 7.197 7.373 -0.176 RESID 12 (N): N 116.465 116.465 119.883 -3.418 RESID 12 (N): HA 5.108 5.108 5.189 -0.081 RESID 12 (N): CA 51.325 51.325 51.101 0.224 RESID 12 (N): CB 40.629 40.629 41.163 -0.534 RESID 12 (N): H 7.285 7.285 7.589 -0.304 RESID 13 (P): HA 4.199 4.199 4.291 -0.092 RESID 13 (P): CA 65.511 65.511 65.766 -0.255 RESID 13 (P): CB 32.552 32.552 32.023 0.529 RESID 14 (G): N 109.155 109.155 107.259 1.896 RESID 14 (G): CA 47.154 47.154 47.011 0.143 RESID 14 (G): H 8.364 8.364 8.622 -0.258 RESID 15 (L): N 124.654 124.654 123.182 1.472 RESID 15 (L): HA 4.337 4.337 3.864 0.473 RESID 15 (L): CA 57.547 57.547 57.218 0.329 RESID 15 (L): CB 41.670 41.670 41.522 0.148 RESID 15 (L): H 7.910 7.910 8.063 -0.153 RESID 16 (A): N 121.271 121.271 122.620 -1.349 RESID 16 (A): HA 4.004 4.004 4.054 -0.050 RESID 16 (A): CA 56.430 56.430 55.176 1.254 RESID 16 (A): CB 19.453 19.453 18.289 1.164 RESID 16 (A): H 8.440 8.440 8.587 -0.147 RESID 17 (E): N 117.125 117.125 119.797 -2.672 RESID 17 (E): HA 3.961 3.961 3.960 0.001 RESID 17 (E): CA 59.613 59.613 59.436 0.177 RESID 17 (E): CB 30.002 30.002 29.371 0.631 RESID 17 (E): H 7.971 7.971 8.546 -0.575 RESID 18 (N): N 118.526 118.526 118.365 0.161 RESID 18 (N): HA 4.543 4.543 4.440 0.103 RESID 18 (N): CA 56.296 56.296 56.964 -0.668 RESID 18 (N): CB 38.322 38.322 38.623 -0.301 RESID 18 (N): H 8.071 8.071 8.162 -0.091 RESID 19 (F): N 122.197 122.197 122.928 -0.731 RESID 19 (F): HA 3.875 3.875 3.962 -0.087 RESID 19 (F): CA 62.300 62.300 61.682 0.618 RESID 19 (F): CB 39.499 39.499 38.827 0.672 RESID 19 (F): H 9.658 9.658 8.864 0.794 RESID 20 (M): N 118.488 118.488 118.046 0.442 RESID 20 (M): HA 4.432 4.432 3.792 0.640 RESID 20 (M): CA 57.732 57.732 57.493 0.239 RESID 20 (M): CB 31.999 31.999 31.385 0.614 RESID 20 (M): H 8.874 8.874 8.698 0.176 RESID 21 (N): N 118.434 118.434 118.808 -0.374 RESID 21 (N): HA 4.539 4.539 4.428 0.111 RESID 21 (N): CA 56.268 56.268 56.934 -0.666 RESID 21 (N): CB 37.986 37.986 38.675 -0.688 RESID 21 (N): H 8.468 8.468 8.724 -0.256 RESID 22 (S): N 116.181 116.181 115.596 0.585 RESID 22 (S): HA 4.193 4.193 4.161 0.032 RESID 22 (S): CA 62.195 62.195 61.781 0.414 RESID 22 (S): CB 62.997 62.997 63.044 -0.046 RESID 22 (S): H 7.936 7.936 8.133 -0.197 RESID 23 (F): N 125.045 125.045 123.289 1.756 RESID 23 (F): HA 4.014 4.014 4.087 -0.073 RESID 23 (F): CA 60.463 60.463 61.169 -0.705 RESID 23 (F): CB 38.969 38.969 38.875 0.094 RESID 23 (F): H 9.054 9.054 7.789 1.265 RESID 24 (M): N 117.336 117.336 117.705 -0.369 RESID 24 (M): HA 4.029 4.029 3.833 0.196 RESID 24 (M): CA 56.117 56.117 58.106 -1.989 RESID 24 (M): CB 30.378 30.378 31.563 -1.185 RESID 24 (M): H 8.314 8.314 8.768 -0.454 RESID 25 (Q): N 120.286 120.286 118.018 2.268 RESID 25 (Q): HA 3.982 3.982 4.140 -0.158 RESID 25 (Q): CA 59.206 59.206 58.725 0.481 RESID 25 (Q): CB 28.304 28.304 27.973 0.331 RESID 25 (Q): H 8.044 8.044 8.495 -0.451 RESID 26 (G): N 107.817 107.817 108.137 -0.320 RESID 26 (G): CA 47.018 47.018 46.250 0.768 RESID 26 (G): H 8.101 8.101 7.558 0.543 RESID 27 (L): N 122.926 122.926 122.941 -0.015 RESID 27 (L): HA 3.786 3.786 3.896 -0.110 RESID 27 (L): CA 57.394 57.394 57.304 0.090 RESID 27 (L): CB 42.108 42.108 41.462 0.646 RESID 27 (L): H 8.391 8.391 8.343 0.048 RESID 28 (S): N 109.497 109.497 112.786 -3.289 RESID 28 (S): HA 4.150 4.150 4.297 -0.147 RESID 28 (S): CA 61.223 61.223 60.419 0.804 RESID 28 (S): CB 63.390 63.390 63.099 0.291 RESID 28 (S): H 7.519 7.519 7.789 -0.270 RESID 29 (S): N 114.590 114.590 115.298 -0.708 RESID 29 (S): HA 4.739 4.739 4.517 0.222 RESID 29 (S): CA 58.035 58.035 59.174 -1.139 RESID 29 (S): CB 64.626 64.626 64.080 0.546 RESID 29 (S): H 7.451 7.451 7.617 -0.166 RESID 30 (M): N 122.408 122.408 122.006 0.402 RESID 30 (M): HA 4.946 4.946 4.859 0.087 RESID 30 (M): CA 53.633 53.633 52.944 0.689 RESID 30 (M): CB 32.300 32.300 32.903 -0.603 RESID 30 (M): H 7.659 7.659 7.607 0.052 RESID 31 (P): HA 4.668 4.668 4.409 0.260 RESID 31 (P): CA 62.950 62.950 63.584 -0.634 RESID 31 (P): CB 32.812 32.812 32.518 0.294 RESID 32 (G): N 106.245 106.245 107.970 -1.725 RESID 32 (G): CA 45.791 45.791 45.105 0.686 RESID 32 (G): H 8.407 8.407 8.581 -0.174 RESID 33 (F): N 116.330 116.330 122.512 -6.182 RESID 33 (F): HA 5.157 5.157 5.083 0.074 RESID 33 (F): CA 56.933 56.933 57.027 -0.094 RESID 33 (F): CB 42.112 42.112 40.953 1.159 RESID 33 (F): H 7.865 7.865 7.384 0.481 RESID 34 (T): N 113.680 113.680 116.323 -2.643 RESID 34 (T): HA 4.544 4.544 4.499 0.045 RESID 34 (T): CA 60.409 60.409 59.868 0.541 RESID 34 (T): CB 70.714 70.714 70.266 0.448 RESID 34 (T): H 8.895 8.895 8.344 0.551 RESID 35 (A): N 123.074 123.074 126.416 -3.342 RESID 35 (A): HA 4.085 4.085 4.033 0.052 RESID 35 (A): CA 55.897 55.897 55.328 0.569 RESID 35 (A): CB 18.168 18.168 18.580 -0.412 RESID 35 (A): H 8.880 8.880 8.644 0.236 RESID 36 (S): N 112.915 112.915 113.028 -0.113 RESID 36 (S): HA 4.273 4.273 4.104 0.169 RESID 36 (S): CA 61.473 61.473 61.768 -0.295 RESID 36 (S): CB 62.441 62.441 62.940 -0.499 RESID 36 (S): H 8.413 8.413 8.584 -0.171 RESID 37 (Q): N 121.627 121.627 120.883 0.744 RESID 37 (Q): HA 4.276 4.276 4.209 0.067 RESID 37 (Q): CA 58.708 58.708 58.586 0.122 RESID 37 (Q): CB 29.193 29.193 29.242 -0.049 RESID 37 (Q): H 7.639 7.639 8.028 -0.389 RESID 38 (L): N 119.757 119.757 120.414 -0.657 RESID 38 (L): HA 3.827 3.827 3.997 -0.170 RESID 38 (L): CA 57.999 57.999 56.470 1.529 RESID 38 (L): CB 41.026 41.026 40.470 0.556 RESID 38 (L): H 8.351 8.351 7.942 0.409 RESID 39 (D): N 122.097 122.097 119.735 2.362 RESID 39 (D): HA 4.436 4.436 4.257 0.179 RESID 39 (D): CA 57.780 57.780 58.078 -0.298 RESID 39 (D): CB 40.372 40.372 40.941 -0.569 RESID 39 (D): H 7.962 7.962 8.294 -0.332 RESID 40 (D): N 122.033 122.033 118.408 3.625 RESID 40 (D): HA 4.490 4.490 4.474 0.016 RESID 40 (D): CA 57.890 57.890 56.673 1.217 RESID 40 (D): CB 40.260 40.260 41.155 -0.895 RESID 40 (D): H 8.052 8.052 7.481 0.571 RESID 41 (M): N 121.130 121.130 119.407 1.723 RESID 41 (M): HA 4.191 4.191 4.014 0.177 RESID 41 (M): CA 57.798 57.798 59.795 -1.997 RESID 41 (M): CB 31.529 31.529 32.431 -0.902 RESID 41 (M): H 8.708 8.708 7.743 0.965 RESID 42 (S): N 116.303 116.303 115.056 1.247 RESID 42 (S): HA 4.301 4.301 4.147 0.154 RESID 42 (S): CA 62.145 62.145 61.833 0.312 RESID 42 (S): CB 62.835 62.835 62.831 0.004 RESID 42 (S): H 8.364 8.364 8.439 -0.075 RESID 43 (T): N 119.136 119.136 119.185 -0.049 RESID 43 (T): HA 4.051 4.051 4.060 -0.009 RESID 43 (T): CA 66.673 66.673 66.754 -0.081 RESID 43 (T): CB 68.635 68.635 68.856 -0.221 RESID 43 (T): H 7.944 7.944 7.413 0.531 RESID 44 (I): N 122.789 122.789 121.937 0.852 RESID 44 (I): HA 3.948 3.948 3.650 0.298 RESID 44 (I): CA 64.647 64.647 65.368 -0.721 RESID 44 (I): CB 38.047 38.047 37.451 0.596 RESID 44 (I): H 7.856 7.856 7.585 0.271 RESID 45 (A): N 124.903 124.903 122.604 2.299 RESID 45 (A): HA 4.134 4.134 4.002 0.132 RESID 45 (A): CA 56.079 56.079 55.127 0.952 RESID 45 (A): CB 18.978 18.978 18.038 0.940 RESID 45 (A): H 8.868 8.868 8.498 0.370 RESID 46 (Q): N 116.435 116.435 118.569 -2.134 RESID 46 (Q): HA 4.064 4.064 3.932 0.132 RESID 46 (Q): CA 58.973 58.973 59.072 -0.099 RESID 46 (Q): CB 28.320 28.320 28.681 -0.361 RESID 46 (Q): H 8.253 8.253 8.062 0.191 RESID 47 (S): N 116.211 116.211 115.457 0.754 RESID 47 (S): HA 4.249 4.249 4.201 0.048 RESID 47 (S): CA 61.766 61.766 61.566 0.199 RESID 47 (S): CB 62.874 62.874 62.981 -0.107 RESID 47 (S): H 8.242 8.242 8.149 0.093 RESID 48 (M): N 122.179 122.179 120.759 1.420 RESID 48 (M): HA 4.109 4.109 4.080 0.029 RESID 48 (M): CA 57.695 57.695 57.526 0.169 RESID 48 (M): CB 31.370 31.370 31.947 -0.577 RESID 48 (M): H 8.198 8.198 8.103 0.095 RESID 49 (V): N 118.918 118.918 119.162 -0.244 RESID 49 (V): HA 3.279 3.279 3.558 -0.279 RESID 49 (V): CA 67.937 67.937 66.637 1.300 RESID 49 (V): CB 31.553 31.553 31.415 0.138 RESID 49 (V): H 7.791 7.791 8.041 -0.250 RESID 50 (Q): N 118.407 118.407 119.373 -0.966 RESID 50 (Q): HA 4.092 4.092 4.007 0.085 RESID 50 (Q): CA 59.126 59.126 58.934 0.192 RESID 50 (Q): CB 28.203 28.203 27.711 0.492 RESID 50 (Q): H 8.206 8.206 8.578 -0.372 RESID 51 (S): N 117.680 117.680 117.334 0.346 RESID 51 (S): HA 4.209 4.209 4.234 -0.025 RESID 51 (S): CA 62.766 62.766 61.621 1.145 RESID 51 (S): CB 63.014 63.014 62.586 0.428 RESID 51 (S): H 8.394 8.394 7.697 0.697 RESID 52 (I): N 123.233 123.233 122.664 0.569 RESID 52 (I): HA 3.563 3.563 3.637 -0.074 RESID 52 (I): CA 64.881 64.881 65.354 -0.473 RESID 52 (I): CB 37.871 37.871 37.329 0.542 RESID 52 (I): H 8.135 8.135 7.507 0.628 RESID 53 (Q): N 119.911 119.911 120.256 -0.345 RESID 53 (Q): HA 3.925 3.925 4.006 -0.081 RESID 53 (Q): CA 59.571 59.571 59.276 0.295 RESID 53 (Q): CB 27.933 27.933 28.157 -0.224 RESID 53 (Q): H 8.600 8.600 8.542 0.058 RESID 54 (S): N 115.414 115.414 116.760 -1.346 RESID 54 (S): HA 4.308 4.308 4.153 0.155 RESID 54 (S): CA 61.468 61.468 62.108 -0.640 RESID 54 (S): CB 62.950 62.950 62.811 0.139 RESID 54 (S): H 8.304 8.304 8.319 -0.015 RESID 55 (L): N 121.576 121.576 122.348 -0.772 RESID 55 (L): HA 4.065 4.065 3.993 0.072 RESID 55 (L): CA 57.713 57.713 58.099 -0.386 RESID 55 (L): CB 42.353 42.353 41.860 0.493 RESID 55 (L): H 7.881 7.881 8.266 -0.385 RESID 56 (A): N 121.244 121.244 120.652 0.592 RESID 56 (A): HA 4.232 4.232 4.140 0.092 RESID 56 (A): CA 54.401 54.401 54.129 0.272 RESID 56 (A): CB 18.262 18.262 18.475 -0.213 RESID 56 (A): H 8.007 8.007 8.363 -0.356 RESID 57 (A): N 121.370 121.370 121.519 -0.149 RESID 57 (A): HA 4.213 4.213 4.057 0.156 RESID 57 (A): CA 54.516 54.516 54.379 0.137 RESID 57 (A): CB 18.540 18.540 18.503 0.037 RESID 57 (A): H 8.026 8.026 8.417 -0.391 RESID 58 (Q): N 114.464 114.464 116.727 -2.263 RESID 58 (Q): HA 4.344 4.344 4.249 0.095 RESID 58 (Q): CA 56.027 56.027 56.595 -0.568 RESID 58 (Q): CB 29.687 29.687 29.562 0.125 RESID 58 (Q): H 7.759 7.759 7.897 -0.138 RESID 59 (G): N 108.318 108.318 106.017 2.301 RESID 59 (G): CA 46.136 46.136 44.731 1.405 RESID 59 (G): H 7.905 7.905 8.355 -0.450 RESID 60 (R): N 118.325 118.325 124.414 -6.089 RESID 60 (R): HA 4.526 4.526 4.497 0.029 RESID 60 (R): CA 55.728 55.728 55.443 0.285 RESID 60 (R): CB 31.690 31.690 30.145 1.545 RESID 60 (R): H 8.097 8.097 7.963 0.134 RESID 61 (T): N 116.640 116.640 120.494 -3.854 RESID 61 (T): HA 4.782 4.782 4.544 0.238 RESID 61 (T): CA 63.339 63.339 61.746 1.593 RESID 61 (T): CB 68.819 68.819 71.174 -2.355 RESID 61 (T): H 8.038 8.038 8.114 -0.076 RESID 62 (S): N 119.882 119.882 123.515 -3.633 RESID 62 (S): HA 4.899 4.899 4.776 0.123 RESID 62 (S): CA 56.263 56.263 55.983 0.280 RESID 62 (S): CB 63.827 63.827 63.694 0.133 RESID 62 (S): H 7.792 7.792 8.340 -0.548 RESID 63 (P): HA 4.299 4.299 4.237 0.062 RESID 63 (P): CA 65.816 65.816 65.096 0.720 RESID 63 (P): CB 32.217 32.217 31.925 0.292 RESID 64 (N): HA 4.547 4.547 4.523 0.024 RESID 64 (N): CA 56.195 56.195 55.886 0.309 RESID 64 (N): CB 38.070 38.070 38.054 0.016 RESID 65 (K): N 121.063 121.063 121.341 -0.278 RESID 65 (K): HA 4.182 4.182 4.068 0.114 RESID 65 (K): CA 58.552 58.552 59.120 -0.568 RESID 65 (K): CB 32.707 32.707 32.108 0.599 RESID 65 (K): H 7.762 7.762 7.999 -0.237 RESID 66 (L): N 119.082 119.082 116.771 2.311 RESID 66 (L): HA 4.063 4.063 4.280 -0.217 RESID 66 (L): CA 57.998 57.998 57.668 0.330 RESID 66 (L): CB 41.461 41.461 40.903 0.558 RESID 66 (L): H 7.934 7.934 7.693 0.241 RESID 67 (Q): N 119.220 119.220 115.375 3.845 RESID 67 (Q): HA 4.207 4.207 4.550 -0.343 RESID 67 (Q): CA 59.087 59.087 56.611 2.476 RESID 67 (Q): CB 28.215 28.215 29.551 -1.336 RESID 67 (Q): H 8.201 8.201 7.660 0.541 RESID 68 (A): N 121.749 121.749 122.268 -0.519 RESID 68 (A): HA 4.179 4.179 4.413 -0.234 RESID 68 (A): CA 55.275 55.275 54.225 1.050 RESID 68 (A): CB 18.105 18.105 20.352 -2.247 RESID 68 (A): H 7.739 7.739 7.848 -0.109 RESID 69 (L): N 120.591 120.591 118.948 1.643 RESID 69 (L): HA 3.995 3.995 3.839 0.156 RESID 69 (L): CA 57.974 57.974 57.412 0.562 RESID 69 (L): CB 41.338 41.338 41.128 0.210 RESID 69 (L): H 7.888 7.888 8.463 -0.575 RESID 70 (N): N 119.586 119.586 117.036 2.550 RESID 70 (N): HA 4.531 4.531 5.318 -0.787 RESID 70 (N): CA 57.020 57.020 56.017 1.003 RESID 70 (N): CB 38.848 38.848 38.120 0.728 RESID 70 (N): H 8.356 8.356 8.452 -0.096 RESID 71 (M): N 117.354 117.354 118.824 -1.470 RESID 71 (M): HA 4.271 4.271 4.558 -0.287 RESID 71 (M): CA 59.088 59.088 58.303 0.785 RESID 71 (M): CB 32.746 32.746 32.837 -0.092 RESID 71 (M): H 8.207 8.207 7.650 0.557 RESID 72 (A): N 123.354 123.354 124.092 -0.738 RESID 72 (A): HA 4.074 4.074 3.928 0.146 RESID 72 (A): CA 55.127 55.127 55.334 -0.207 RESID 72 (A): CB 18.157 18.157 18.294 -0.137 RESID 72 (A): H 8.075 8.075 7.689 0.386 RESID 73 (F): N 120.968 120.968 116.206 4.762 RESID 73 (F): HA 4.518 4.518 4.280 0.238 RESID 73 (F): CA 59.432 59.432 58.988 0.444 RESID 73 (F): CB 39.597 39.597 38.260 1.337 RESID 73 (F): H 8.546 8.546 7.977 0.569 RESID 74 (A): N 119.865 119.865 122.775 -2.910 RESID 74 (A): HA 3.741 3.741 3.622 0.119 RESID 74 (A): CA 55.394 55.394 54.542 0.852 RESID 74 (A): CB 20.409 20.409 17.655 2.754 RESID 74 (A): H 8.593 8.593 7.331 1.262 RESID 75 (S): N 112.870 112.870 113.720 -0.850 RESID 75 (S): HA 3.581 3.581 3.970 -0.389 RESID 75 (S): CA 61.879 61.879 61.433 0.446 RESID 75 (S): CB 62.010 62.010 62.464 -0.454 RESID 75 (S): H 8.501 8.501 8.197 0.304 RESID 76 (S): N 118.492 118.492 117.328 1.164 RESID 76 (S): HA 4.301 4.301 4.306 -0.005 RESID 76 (S): CA 62.748 62.748 61.376 1.372 RESID 76 (S): CB 63.013 63.013 63.042 -0.029 RESID 76 (S): H 8.152 8.152 7.585 0.567 RESID 77 (M): N 120.358 120.358 120.752 -0.394 RESID 77 (M): HA 3.999 3.999 4.304 -0.305 RESID 77 (M): CA 60.024 60.024 58.713 1.311 RESID 77 (M): CB 34.657 34.657 32.381 2.276 RESID 77 (M): H 8.130 8.130 7.940 0.190 RESID 78 (A): N 121.547 121.547 123.026 -1.479 RESID 78 (A): HA 3.926 3.926 4.016 -0.090 RESID 78 (A): CA 55.596 55.596 56.133 -0.537 RESID 78 (A): CB 20.399 20.399 17.987 2.412 RESID 78 (A): H 8.534 8.534 7.992 0.542 RESID 79 (E): N 116.654 116.654 116.664 -0.010 RESID 79 (E): HA 3.980 3.980 4.069 -0.089 RESID 79 (E): CA 59.402 59.402 58.898 0.504 RESID 79 (E): CB 29.823 29.823 29.534 0.289 RESID 79 (E): H 7.557 7.557 8.208 -0.651 RESID 80 (I): N 118.293 118.293 117.894 0.399 RESID 80 (I): HA 3.958 3.958 3.977 -0.019 RESID 80 (I): CA 63.785 63.785 64.178 -0.393 RESID 80 (I): CB 38.307 38.307 38.401 -0.094 RESID 80 (I): H 7.239 7.239 7.272 -0.033 RESID 81 (A): N 121.511 121.511 122.425 -0.914 RESID 81 (A): HA 3.960 3.960 4.200 -0.240 RESID 81 (A): CA 54.738 54.738 54.321 0.417 RESID 81 (A): CB 17.957 17.957 19.054 -1.097 RESID 81 (A): H 8.595 8.595 8.640 -0.045 RESID 82 (A): N 116.183 116.183 117.401 -1.218 RESID 82 (A): HA 4.288 4.288 4.276 0.012 RESID 82 (A): CA 52.601 52.601 51.628 0.973 RESID 82 (A): CB 19.394 19.394 18.566 0.828 RESID 82 (A): H 8.001 8.001 7.829 0.172 RESID 83 (S): N 113.212 113.212 115.040 -1.828 RESID 83 (S): HA 4.319 4.319 4.365 -0.046 RESID 83 (S): CA 59.243 59.243 57.290 1.953 RESID 83 (S): CB 63.971 63.971 64.448 -0.477 RESID 83 (S): H 7.391 7.391 7.375 0.016 RESID 84 (E): N 123.385 123.385 126.223 -2.838 RESID 84 (E): HA 4.431 4.431 4.203 0.228 RESID 84 (E): CA 56.656 56.656 56.996 -0.341 RESID 84 (E): CB 30.576 30.576 29.306 1.270 RESID 84 (E): H 8.421 8.421 8.918 -0.497 RESID 85 (E): N 121.674 121.674 120.229 1.445 RESID 85 (E): HA 4.274 4.274 4.392 -0.118 RESID 85 (E): CA 57.127 57.127 55.791 1.336 RESID 85 (E): CB 30.191 30.191 31.097 -0.906 RESID 85 (E): H 8.407 8.407 7.337 1.070 RESID 86 (G): N 110.617 110.617 112.150 -1.533 RESID 86 (G): CA 45.724 45.724 44.901 0.823 RESID 86 (G): H 8.564 8.564 8.812 -0.248 RESID 87 (G): N 108.562 108.562 107.500 1.062 RESID 87 (G): CA 45.466 45.466 45.110 0.356 RESID 87 (G): H 8.257 8.257 8.399 -0.142 RESID 88 (G): N 107.890 107.890 108.985 -1.095 RESID 88 (G): CA 44.884 44.884 45.563 -0.679 RESID 88 (G): H 8.100 8.100 8.175 -0.075 RESID 89 (S): N 115.889 115.889 117.659 -1.770 RESID 89 (S): HA 4.594 4.594 4.329 0.265 RESID 89 (S): CA 57.382 57.382 57.962 -0.580 RESID 89 (S): CB 65.271 65.271 63.724 1.547 RESID 89 (S): H 8.474 8.474 7.885 0.589 RESID 90 (L): N 124.688 124.688 121.599 3.089 RESID 90 (L): HA 4.124 4.124 4.146 -0.022 RESID 90 (L): CA 58.560 58.560 56.109 2.451 RESID 90 (L): CB 41.418 41.418 41.998 -0.580 RESID 90 (L): H 8.867 8.867 8.511 0.356 RESID 91 (S): N 114.045 114.045 114.729 -0.684 RESID 91 (S): CA 61.331 61.331 61.927 -0.596 RESID 91 (S): CB 62.080 62.080 62.819 -0.739 RESID 91 (S): H 8.501 8.501 8.397 0.104 RESID 92 (T): N 121.036 121.036 114.592 6.444 RESID 92 (T): HA 4.006 4.006 4.223 -0.217 RESID 92 (T): CA 66.537 66.537 64.342 2.195 RESID 92 (T): CB 68.326 68.326 68.694 -0.368 RESID 92 (T): H 7.818 7.818 7.957 -0.139 RESID 93 (K): N 120.426 120.426 121.656 -1.230 RESID 93 (K): HA 3.789 3.789 3.811 -0.022 RESID 93 (K): CA 61.114 61.114 58.754 2.360 RESID 93 (K): CB 33.469 33.469 32.118 1.351 RESID 93 (K): H 8.146 8.146 7.230 0.916 RESID 94 (T): N 111.775 111.775 113.006 -1.231 RESID 94 (T): HA 3.933 3.933 4.118 -0.185 RESID 94 (T): CA 67.228 67.228 66.332 0.896 RESID 94 (T): CB 68.083 68.083 68.434 -0.351 RESID 94 (T): H 8.881 8.881 8.499 0.382 RESID 95 (S): N 119.066 119.066 118.347 0.719 RESID 95 (S): HA 4.397 4.397 4.115 0.282 RESID 95 (S): CA 62.060 62.060 62.398 -0.338 RESID 95 (S): CB 62.693 62.693 62.819 -0.126 RESID 95 (S): H 8.134 8.134 7.926 0.208 RESID 96 (S): N 121.588 121.588 118.791 2.797 RESID 96 (S): HA 4.462 4.462 4.303 0.159 RESID 96 (S): CA 62.623 62.623 61.434 1.189 RESID 96 (S): CB 62.866 62.866 63.338 -0.472 RESID 96 (S): H 8.642 8.642 7.611 1.031 RESID 97 (I): N 122.467 122.467 123.419 -0.952 RESID 97 (I): HA 3.797 3.797 3.710 0.087 RESID 97 (I): CA 66.834 66.834 65.901 0.933 RESID 97 (I): CB 38.715 38.715 37.880 0.835 RESID 97 (I): H 8.482 8.482 8.056 0.426 RESID 98 (A): N 122.100 122.100 121.348 0.752 RESID 98 (A): HA 4.054 4.054 4.115 -0.061 RESID 98 (A): CA 56.228 56.228 55.390 0.838 RESID 98 (A): CB 18.417 18.417 18.343 0.074 RESID 98 (A): H 8.437 8.437 8.497 -0.060 RESID 99 (S): N 115.737 115.737 115.177 0.560 RESID 99 (S): HA 4.366 4.366 4.302 0.064 RESID 99 (S): CA 62.029 62.029 62.128 -0.099 RESID 99 (S): CB 63.230 63.230 63.090 0.140 RESID 99 (S): H 8.658 8.658 7.670 0.988 RESID 100 (A): N 124.292 124.292 125.744 -1.452 RESID 100 (A): HA 4.245 4.245 3.974 0.271 RESID 100 (A): CA 55.391 55.391 55.353 0.037 RESID 100 (A): CB 18.492 18.492 18.282 0.210 RESID 100 (A): H 8.976 8.976 8.590 0.386 RESID 101 (M): N 119.143 119.143 117.422 1.721 RESID 101 (M): HA 4.054 4.054 4.041 0.013 RESID 101 (M): CA 61.026 61.026 59.796 1.230 RESID 101 (M): CB 34.483 34.483 32.824 1.659 RESID 101 (M): H 9.063 9.063 8.148 0.915 RESID 102 (S): N 116.778 116.778 115.965 0.813 RESID 102 (S): HA 4.363 4.363 4.282 0.081 RESID 102 (S): CA 63.348 63.348 62.146 1.202 RESID 102 (S): CB 62.593 62.593 63.190 -0.597 RESID 102 (S): H 8.693 8.693 8.171 0.522 RESID 103 (N): N 117.982 117.982 119.842 -1.860 RESID 103 (N): HA 4.464 4.464 4.496 -0.032 RESID 103 (N): CA 56.662 56.662 56.137 0.525 RESID 103 (N): CB 38.517 38.517 38.602 -0.085 RESID 103 (N): H 8.108 8.108 8.488 -0.380 RESID 104 (A): N 122.272 122.272 122.523 -0.251 RESID 104 (A): HA 4.240 4.240 4.000 0.240 RESID 104 (A): CA 54.843 54.843 54.978 -0.135 RESID 104 (A): CB 18.233 18.233 18.216 0.017 RESID 104 (A): H 7.892 7.892 8.010 -0.118 RESID 105 (F): N 119.096 119.096 119.214 -0.118 RESID 105 (F): HA 4.400 4.400 4.389 0.011 RESID 105 (F): CA 63.843 63.843 61.795 2.048 RESID 105 (F): CB 39.487 39.487 39.109 0.378 RESID 105 (F): H 8.580 8.580 8.410 0.170 RESID 106 (L): N 121.540 121.540 117.943 3.597 RESID 106 (L): HA 3.736 3.736 4.104 -0.368 RESID 106 (L): CA 59.156 59.156 57.870 1.286 RESID 106 (L): CB 41.335 41.335 41.433 -0.098 RESID 106 (L): H 8.226 8.226 8.045 0.181 RESID 107 (Q): N 114.603 114.603 116.604 -2.001 RESID 107 (Q): HA 4.190 4.190 4.299 -0.109 RESID 107 (Q): CA 57.418 57.418 57.856 -0.438 RESID 107 (Q): CB 29.491 29.491 28.811 0.680 RESID 107 (Q): H 8.132 8.132 7.927 0.205 RESID 108 (T): N 108.290 108.290 112.321 -4.031 RESID 108 (T): HA 4.518 4.518 4.373 0.145 RESID 108 (T): CA 62.483 62.483 64.364 -1.881 RESID 108 (T): CB 70.390 70.390 69.217 1.173 RESID 108 (T): H 7.726 7.726 7.261 0.465 RESID 109 (T): N 113.407 113.407 113.245 0.162 RESID 109 (T): HA 4.586 4.586 4.543 0.043 RESID 109 (T): CA 62.325 62.325 61.506 0.819 RESID 109 (T): CB 70.696 70.696 70.067 0.629 RESID 109 (T): H 8.907 8.907 7.835 1.072 RESID 110 (G): N 109.267 109.267 109.905 -0.638 RESID 110 (G): CA 45.568 45.568 45.802 -0.234 RESID 110 (G): H 8.361 8.361 8.256 0.105 RESID 111 (V): N 119.375 119.375 122.200 -2.825 RESID 111 (V): HA 4.255 4.255 4.285 -0.030 RESID 111 (V): CA 60.882 60.882 60.963 -0.081 RESID 111 (V): CB 35.436 35.436 33.428 2.008 RESID 111 (V): H 7.784 7.784 7.770 0.014 RESID 112 (V): N 125.327 125.327 124.233 1.094 RESID 112 (V): HA 3.212 3.212 3.835 -0.623 RESID 112 (V): CA 64.479 64.479 59.726 4.753 RESID 112 (V): CB 32.696 32.696 34.813 -2.117 RESID 112 (V): H 8.747 8.747 8.267 0.480 RESID 113 (N): HA 4.502 4.502 4.634 -0.132 RESID 113 (N): CA 50.193 50.193 51.645 -1.452 RESID 113 (N): CB 37.122 37.122 38.358 -1.236 RESID 114 (Q): N 124.067 124.067 127.971 -3.904 RESID 114 (Q): HA 3.937 3.937 4.234 -0.297 RESID 114 (Q): CA 59.418 59.418 60.288 -0.870 RESID 114 (Q): CB 26.547 26.547 26.977 -0.430 RESID 114 (Q): H 8.394 8.394 8.732 -0.338 RESID 115 (P): HA 4.250 4.250 4.182 0.068 RESID 115 (P): CA 66.672 66.672 65.762 0.910 RESID 115 (P): CB 31.299 31.299 31.038 0.261 RESID 116 (F): N 117.820 117.820 119.625 -1.805 RESID 116 (F): HA 4.202 4.202 4.206 -0.004 RESID 116 (F): CA 61.331 61.331 61.608 -0.277 RESID 116 (F): CB 39.519 39.519 39.158 0.360 RESID 116 (F): H 7.268 7.268 8.365 -1.097 RESID 117 (I): N 119.434 119.434 119.407 0.027 RESID 117 (I): HA 3.534 3.534 3.437 0.097 RESID 117 (I): CA 65.747 65.747 65.060 0.687 RESID 117 (I): CB 38.195 38.195 37.584 0.611 RESID 117 (I): H 7.641 7.641 7.907 -0.266 RESID 118 (N): N 119.834 119.834 118.334 1.500 RESID 118 (N): HA 4.313 4.313 4.523 -0.210 RESID 118 (N): CA 55.701 55.701 55.488 0.213 RESID 118 (N): CB 37.521 37.521 37.886 -0.365 RESID 118 (N): H 8.985 8.985 8.564 0.421 RESID 119 (E): N 121.164 121.164 120.584 0.580 RESID 119 (E): HA 4.023 4.023 4.158 -0.135 RESID 119 (E): CA 59.637 59.637 59.132 0.505 RESID 119 (E): CB 29.716 29.716 29.467 0.249 RESID 119 (E): H 8.090 8.090 7.698 0.392 RESID 120 (I): N 117.906 117.906 119.081 -1.175 RESID 120 (I): HA 3.754 3.754 3.739 0.015 RESID 120 (I): CA 62.968 62.968 63.947 -0.979 RESID 120 (I): CB 35.814 35.814 36.613 -0.799 RESID 120 (I): H 8.025 8.025 8.222 -0.197 RESID 121 (T): N 112.720 112.720 113.006 -0.286 RESID 121 (T): HA 3.767 3.767 3.973 -0.206 RESID 121 (T): CA 67.203 67.203 66.405 0.798 RESID 121 (T): CB 68.380 68.380 68.042 0.338 RESID 121 (T): H 8.665 8.665 8.001 0.664 RESID 122 (Q): N 123.165 123.165 121.476 1.689 RESID 122 (Q): HA 4.088 4.088 4.159 -0.071 RESID 122 (Q): CA 59.262 59.262 58.474 0.788 RESID 122 (Q): CB 28.161 28.161 28.555 -0.394 RESID 122 (Q): H 8.128 8.128 7.492 0.636 RESID 123 (L): N 120.702 120.702 120.583 0.119 RESID 123 (L): HA 3.923 3.923 3.625 0.298 RESID 123 (L): CA 58.118 58.118 57.959 0.159 RESID 123 (L): CB 42.990 42.990 41.446 1.544 RESID 123 (L): H 8.173 8.173 7.961 0.212 RESID 124 (V): N 118.840 118.840 118.039 0.801 RESID 124 (V): HA 3.615 3.615 3.938 -0.323 RESID 124 (V): CA 67.324 67.324 66.618 0.706 RESID 124 (V): CB 31.553 31.553 31.456 0.097 RESID 124 (V): H 8.742 8.742 8.293 0.449 RESID 125 (S): N 112.613 112.613 114.596 -1.983 RESID 125 (S): HA 4.050 4.050 4.139 -0.089 RESID 125 (S): CA 62.568 62.568 61.873 0.695 RESID 125 (S): CB 62.960 62.960 62.967 -0.007 RESID 125 (S): H 7.883 7.883 7.560 0.323 RESID 126 (M): N 120.939 120.939 121.141 -0.202 RESID 126 (M): HA 4.052 4.052 4.179 -0.127 RESID 126 (M): CA 59.009 59.009 57.358 1.651 RESID 126 (M): CB 32.780 32.780 31.892 0.888 RESID 126 (M): H 8.091 8.091 8.053 0.038 RESID 127 (F): N 118.732 118.732 117.893 0.839 RESID 127 (F): HA 4.465 4.465 4.274 0.191 RESID 127 (F): CA 60.596 60.596 60.080 0.516 RESID 127 (F): CB 38.911 38.911 37.971 0.940 RESID 127 (F): H 8.755 8.755 8.232 0.523 RESID 128 (A): N 121.647 121.647 120.614 1.033 RESID 128 (A): HA 4.217 4.217 4.112 0.105 RESID 128 (A): CA 54.504 54.504 54.181 0.323 RESID 128 (A): CB 19.557 19.557 18.900 0.657 RESID 128 (A): H 8.638 8.638 7.920 0.718 RESID 129 (Q): N 115.892 115.892 116.687 -0.795 RESID 129 (Q): HA 4.223 4.223 4.252 -0.029 RESID 129 (Q): CA 57.240 57.240 57.937 -0.697 RESID 129 (Q): CB 29.377 29.377 29.888 -0.511 RESID 129 (Q): H 7.789 7.789 7.554 0.235 RESID 130 (A): N 122.349 122.349 120.428 1.921 RESID 130 (A): HA 4.271 4.271 4.027 0.244 RESID 130 (A): CA 53.907 53.907 53.775 0.132 RESID 130 (A): CB 18.985 18.985 17.771 1.214 RESID 130 (A): H 7.791 7.791 8.700 -0.909 RESID 131 (G): N 106.497 106.497 104.407 2.090 RESID 131 (G): CA 45.772 45.772 44.542 1.230 RESID 131 (G): H 8.157 8.157 8.462 -0.305 RESID 132 (M): N 119.229 119.229 118.656 0.573 RESID 132 (M): HA 4.473 4.473 4.843 -0.370 RESID 132 (M): CA 55.973 55.973 54.797 1.176 RESID 132 (M): CB 33.129 33.129 34.765 -1.636 RESID 132 (M): H 7.929 7.929 7.683 0.246 RESID 133 (N): N 118.982 118.982 123.417 -4.435 RESID 133 (N): HA 4.741 4.741 4.884 -0.143 RESID 133 (N): CA 53.368 53.368 53.726 -0.358 RESID 133 (N): CB 39.349 39.349 39.369 -0.020 RESID 133 (N): H 8.334 8.334 8.696 -0.362 RESID 134 (D): N 120.983 120.983 119.228 1.755 RESID 134 (D): HA 4.643 4.643 4.336 0.307 RESID 134 (D): CA 54.507 54.507 55.501 -0.994 RESID 134 (D): CB 41.283 41.283 40.937 0.346 RESID 134 (D): H 8.282 8.282 8.833 -0.551 RESID 135 (V): N 119.922 119.922 114.778 5.144 RESID 135 (V): HA 4.197 4.197 4.314 -0.117 RESID 135 (V): CA 62.327 62.327 61.537 0.790 RESID 135 (V): CB 32.714 32.714 32.803 -0.089 RESID 135 (V): H 8.080 8.080 7.514 0.566 RESID 136 (S): N 119.994 119.994 118.169 1.825 RESID 136 (S): HA 4.459 4.459 4.219 0.240 RESID 136 (S): CA 58.412 58.412 59.054 -0.642 RESID 136 (S): CB 64.068 64.068 62.745 1.323 RESID 136 (S): H 8.397 8.397 8.731 -0.334 N HA C CA CB H RESID 4 (N): 4.397 ----- ----- -0.020 ----- -0.644 RESID 6 (H): ----- -0.218 ----- 2.298 0.695 ----- RESID 7 (T): -6.678 0.115 ----- -0.820 0.460 -0.324 RESID 8 (T): -1.050 -0.160 ----- 0.067 0.231 0.293 RESID 9 (P): ----- -0.067 ----- -0.009 0.062 ----- RESID 10 (W): -2.717 0.177 ----- -1.436 3.053 -0.447 RESID 11 (T): -4.188 -0.257 ----- 0.483 0.393 -0.176 RESID 12 (N): -3.418 -0.081 ----- 0.224 -0.534 -0.304 RESID 13 (P): ----- -0.092 ----- -0.255 0.529 ----- RESID 14 (G): 1.896 ----- ----- 0.143 ----- -0.258 RESID 15 (L): 1.472 0.473 ----- 0.329 0.148 -0.153 RESID 16 (A): -1.349 -0.050 ----- 1.254 1.164 -0.147 RESID 17 (E): -2.672 0.001 ----- 0.177 0.631 -0.575 RESID 18 (N): 0.161 0.103 ----- -0.668 -0.301 -0.091 RESID 19 (F): -0.731 -0.087 ----- 0.618 0.672 0.794 RESID 20 (M): 0.442 0.640 ----- 0.239 0.614 0.176 RESID 21 (N): -0.374 0.111 ----- -0.666 -0.688 -0.256 RESID 22 (S): 0.585 0.032 ----- 0.414 -0.046 -0.197 RESID 23 (F): 1.756 -0.073 ----- -0.705 0.094 1.265 RESID 24 (M): -0.369 0.196 ----- -1.989 -1.185 -0.454 RESID 25 (Q): 2.268 -0.158 ----- 0.481 0.331 -0.451 RESID 26 (G): -0.320 ----- ----- 0.768 ----- 0.543 RESID 27 (L): -0.015 -0.110 ----- 0.090 0.646 0.048 RESID 28 (S): -3.289 -0.147 ----- 0.804 0.291 -0.270 RESID 29 (S): -0.708 0.222 ----- -1.139 0.546 -0.166 RESID 30 (M): 0.402 0.087 ----- 0.689 -0.603 0.052 RESID 31 (P): ----- 0.260 ----- -0.634 0.294 ----- RESID 32 (G): -1.725 ----- ----- 0.686 ----- -0.174 RESID 33 (F): -6.182 0.074 ----- -0.094 1.159 0.481 RESID 34 (T): -2.643 0.045 ----- 0.541 0.448 0.551 RESID 35 (A): -3.342 0.052 ----- 0.569 -0.412 0.236 RESID 36 (S): -0.113 0.169 ----- -0.295 -0.499 -0.171 RESID 37 (Q): 0.744 0.067 ----- 0.122 -0.049 -0.389 RESID 38 (L): -0.657 -0.170 ----- 1.529 0.556 0.409 RESID 39 (D): 2.362 0.179 ----- -0.298 -0.569 -0.332 RESID 40 (D): 3.625 0.016 ----- 1.217 -0.895 0.571 RESID 41 (M): 1.723 0.177 ----- -1.997 -0.902 0.965 RESID 42 (S): 1.247 0.154 ----- 0.312 0.004 -0.075 RESID 43 (T): -0.049 -0.009 ----- -0.081 -0.221 0.531 RESID 44 (I): 0.852 0.298 ----- -0.721 0.596 0.271 RESID 45 (A): 2.299 0.132 ----- 0.952 0.940 0.370 RESID 46 (Q): -2.134 0.132 ----- -0.099 -0.361 0.191 RESID 47 (S): 0.754 0.048 ----- 0.199 -0.107 0.093 RESID 48 (M): 1.420 0.029 ----- 0.169 -0.577 0.095 RESID 49 (V): -0.244 -0.279 ----- 1.300 0.138 -0.250 RESID 50 (Q): -0.966 0.085 ----- 0.192 0.492 -0.372 RESID 51 (S): 0.346 -0.025 ----- 1.145 0.428 0.697 RESID 52 (I): 0.569 -0.074 ----- -0.473 0.542 0.628 RESID 53 (Q): -0.345 -0.081 ----- 0.295 -0.224 0.058 RESID 54 (S): -1.346 0.155 ----- -0.640 0.139 -0.015 RESID 55 (L): -0.772 0.072 ----- -0.386 0.493 -0.385 RESID 56 (A): 0.592 0.092 ----- 0.272 -0.213 -0.356 RESID 57 (A): -0.149 0.156 ----- 0.137 0.037 -0.391 RESID 58 (Q): -2.263 0.095 ----- -0.568 0.125 -0.138 RESID 59 (G): 2.301 ----- ----- 1.405 ----- -0.450 RESID 60 (R): -6.089 0.029 ----- 0.285 1.545 0.134 RESID 61 (T): -3.854 0.238 ----- 1.593 -2.355 -0.076 RESID 62 (S): -3.633 0.123 ----- 0.280 0.133 -0.548 RESID 63 (P): ----- 0.062 ----- 0.720 0.292 ----- RESID 64 (N): ----- 0.024 ----- 0.309 0.016 ----- RESID 65 (K): -0.278 0.114 ----- -0.568 0.599 -0.237 RESID 66 (L): 2.311 -0.217 ----- 0.330 0.558 0.241 RESID 67 (Q): 3.845 -0.343 ----- 2.476 -1.336 0.541 RESID 68 (A): -0.519 -0.234 ----- 1.050 -2.247 -0.109 RESID 69 (L): 1.643 0.156 ----- 0.562 0.210 -0.575 RESID 70 (N): 2.550 -0.787 ----- 1.003 0.728 -0.096 RESID 71 (M): -1.470 -0.287 ----- 0.785 -0.092 0.557 RESID 72 (A): -0.738 0.146 ----- -0.207 -0.137 0.386 RESID 73 (F): 4.762 0.238 ----- 0.444 1.337 0.569 RESID 74 (A): -2.910 0.119 ----- 0.852 2.754 1.262 RESID 75 (S): -0.850 -0.389 ----- 0.446 -0.454 0.304 RESID 76 (S): 1.164 -0.005 ----- 1.372 -0.029 0.567 RESID 77 (M): -0.394 -0.305 ----- 1.311 2.276 0.190 RESID 78 (A): -1.479 -0.090 ----- -0.537 2.412 0.542 RESID 79 (E): -0.010 -0.089 ----- 0.504 0.289 -0.651 RESID 80 (I): 0.399 -0.019 ----- -0.393 -0.094 -0.033 RESID 81 (A): -0.914 -0.240 ----- 0.417 -1.097 -0.045 RESID 82 (A): -1.218 0.012 ----- 0.973 0.828 0.172 RESID 83 (S): -1.828 -0.046 ----- 1.953 -0.477 0.016 RESID 84 (E): -2.838 0.228 ----- -0.341 1.270 -0.497 RESID 85 (E): 1.445 -0.118 ----- 1.336 -0.906 1.070 RESID 86 (G): -1.533 ----- ----- 0.823 ----- -0.248 RESID 87 (G): 1.062 ----- ----- 0.356 ----- -0.142 RESID 88 (G): -1.095 ----- ----- -0.679 ----- -0.075 RESID 89 (S): -1.770 0.265 ----- -0.580 1.547 0.589 RESID 90 (L): 3.089 -0.022 ----- 2.451 -0.580 0.356 RESID 91 (S): -0.684 ----- ----- -0.596 -0.739 0.104 RESID 92 (T): 6.444 -0.217 ----- 2.195 -0.368 -0.139 RESID 93 (K): -1.230 -0.022 ----- 2.360 1.351 0.916 RESID 94 (T): -1.231 -0.185 ----- 0.896 -0.351 0.382 RESID 95 (S): 0.719 0.282 ----- -0.338 -0.126 0.208 RESID 96 (S): 2.797 0.159 ----- 1.189 -0.472 1.031 RESID 97 (I): -0.952 0.087 ----- 0.933 0.835 0.426 RESID 98 (A): 0.752 -0.061 ----- 0.838 0.074 -0.060 RESID 99 (S): 0.560 0.064 ----- -0.099 0.140 0.988 RESID 100 (A): -1.452 0.271 ----- 0.037 0.210 0.386 RESID 101 (M): 1.721 0.013 ----- 1.230 1.659 0.915 RESID 102 (S): 0.813 0.081 ----- 1.202 -0.597 0.522 RESID 103 (N): -1.860 -0.032 ----- 0.525 -0.085 -0.380 RESID 104 (A): -0.251 0.240 ----- -0.135 0.017 -0.118 RESID 105 (F): -0.118 0.011 ----- 2.048 0.378 0.170 RESID 106 (L): 3.597 -0.368 ----- 1.286 -0.098 0.181 RESID 107 (Q): -2.001 -0.109 ----- -0.438 0.680 0.205 RESID 108 (T): -4.031 0.145 ----- -1.881 1.173 0.465 RESID 109 (T): 0.162 0.043 ----- 0.819 0.629 1.072 RESID 110 (G): -0.638 ----- ----- -0.234 ----- 0.105 RESID 111 (V): -2.825 -0.030 ----- -0.081 2.008 0.014 RESID 112 (V): 1.094 -0.623 ----- 4.753 -2.117 0.480 RESID 113 (N): ----- -0.132 ----- -1.452 -1.236 ----- RESID 114 (Q): -3.904 -0.297 ----- -0.870 -0.430 -0.338 RESID 115 (P): ----- 0.068 ----- 0.910 0.261 ----- RESID 116 (F): -1.805 -0.004 ----- -0.277 0.360 -1.097 RESID 117 (I): 0.027 0.097 ----- 0.687 0.611 -0.266 RESID 118 (N): 1.500 -0.210 ----- 0.213 -0.365 0.421 RESID 119 (E): 0.580 -0.135 ----- 0.505 0.249 0.392 RESID 120 (I): -1.175 0.015 ----- -0.979 -0.799 -0.197 RESID 121 (T): -0.286 -0.206 ----- 0.798 0.338 0.664 RESID 122 (Q): 1.689 -0.071 ----- 0.788 -0.394 0.636 RESID 123 (L): 0.119 0.298 ----- 0.159 1.544 0.212 RESID 124 (V): 0.801 -0.323 ----- 0.706 0.097 0.449 RESID 125 (S): -1.983 -0.089 ----- 0.695 -0.007 0.323 RESID 126 (M): -0.202 -0.127 ----- 1.651 0.888 0.038 RESID 127 (F): 0.839 0.191 ----- 0.516 0.940 0.523 RESID 128 (A): 1.033 0.105 ----- 0.323 0.657 0.718 RESID 129 (Q): -0.795 -0.029 ----- -0.697 -0.511 0.235 RESID 130 (A): 1.921 0.244 ----- 0.132 1.214 -0.909 RESID 131 (G): 2.090 ----- ----- 1.230 ----- -0.305 RESID 132 (M): 0.573 -0.370 ----- 1.176 -1.636 0.246 RESID 133 (N): -4.435 -0.143 ----- -0.358 -0.020 -0.362 RESID 134 (D): 1.755 0.307 ----- -0.994 0.346 -0.551 RESID 135 (V): 5.144 -0.117 ----- 0.790 -0.089 0.566 RESID 136 (S): 1.825 0.240 ----- -0.642 1.323 -0.334 DATA CS_STAT_INFO N RMS: 2.229 ppm Count: 124 Average Difference: 0.186 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 139 Average Difference: -0.040 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 133 Average Difference: -0.351 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 122 Average Difference: -0.189 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 124 Average Difference: -0.113 +/- 0.462 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 45.376 -0.106 RESID 4 (N): N 124.122 124.122 121.496 2.626 RESID 4 (N): CA 54.827 54.827 53.047 1.780 RESID 4 (N): H 7.979 7.979 8.141 -0.162 RESID 6 (H): HA 4.692 4.692 4.791 -0.099 RESID 6 (H): CA 56.068 56.068 54.599 1.469 RESID 6 (H): CB 31.102 31.102 28.858 2.244 RESID 7 (T): N 115.462 115.462 116.587 -1.125 RESID 7 (T): HA 4.312 4.312 4.353 -0.041 RESID 7 (T): CA 62.316 62.316 62.050 0.266 RESID 7 (T): CB 69.849 69.849 69.885 -0.036 RESID 7 (T): H 8.132 8.132 7.308 0.824 RESID 8 (T): N 115.752 115.752 114.801 0.951 RESID 8 (T): HA 4.164 4.164 3.922 0.242 RESID 8 (T): CA 58.419 58.419 59.301 -0.882 RESID 8 (T): CB 69.385 69.385 68.404 0.980 RESID 8 (T): H 7.981 7.981 8.016 -0.035 RESID 9 (P): HA 3.952 3.952 3.703 0.249 RESID 9 (P): CA 63.035 63.035 63.857 -0.822 RESID 9 (P): CB 30.659 30.659 30.085 0.574 RESID 10 (W): N 111.703 111.703 115.211 -3.508 RESID 10 (W): HA 4.896 4.896 4.633 0.263 RESID 10 (W): CA 54.469 54.469 56.861 -2.392 RESID 10 (W): CB 31.246 31.246 28.352 2.894 RESID 10 (W): H 6.710 6.710 7.248 -0.538 RESID 11 (T): N 106.459 106.459 115.625 -9.166 RESID 11 (T): HA 3.893 3.893 4.180 -0.287 RESID 11 (T): CA 64.050 64.050 64.400 -0.350 RESID 11 (T): CB 69.312 69.312 68.998 0.314 RESID 11 (T): H 7.197 7.197 7.726 -0.529 RESID 12 (N): N 116.465 116.465 118.030 -1.565 RESID 12 (N): HA 5.108 5.108 5.126 -0.018 RESID 12 (N): CA 51.325 51.325 50.878 0.447 RESID 12 (N): CB 40.629 40.629 40.844 -0.215 RESID 12 (N): H 7.285 7.285 7.491 -0.206 RESID 13 (P): HA 4.199 4.199 4.319 -0.120 RESID 13 (P): CA 65.511 65.511 66.154 -0.643 RESID 13 (P): CB 32.552 32.552 31.949 0.603 RESID 14 (G): N 109.155 109.155 106.546 2.609 RESID 14 (G): CA 47.154 47.154 46.878 0.276 RESID 14 (G): H 8.364 8.364 8.511 -0.147 RESID 15 (L): N 124.654 124.654 122.858 1.796 RESID 15 (L): HA 4.337 4.337 4.115 0.222 RESID 15 (L): CA 57.547 57.547 57.110 0.437 RESID 15 (L): CB 41.670 41.670 41.742 -0.072 RESID 15 (L): H 7.910 7.910 7.896 0.014 RESID 16 (A): N 121.271 121.271 122.029 -0.758 RESID 16 (A): HA 4.004 4.004 3.997 0.007 RESID 16 (A): CA 56.430 56.430 55.660 0.770 RESID 16 (A): CB 19.453 19.453 18.010 1.443 RESID 16 (A): H 8.440 8.440 8.701 -0.261 RESID 17 (E): N 117.125 117.125 119.433 -2.308 RESID 17 (E): HA 3.961 3.961 3.959 0.002 RESID 17 (E): CA 59.613 59.613 59.945 -0.332 RESID 17 (E): CB 30.002 30.002 29.701 0.301 RESID 17 (E): H 7.971 7.971 8.395 -0.424 RESID 18 (N): N 118.526 118.526 118.284 0.242 RESID 18 (N): HA 4.543 4.543 4.516 0.027 RESID 18 (N): CA 56.296 56.296 56.937 -0.641 RESID 18 (N): CB 38.322 38.322 38.708 -0.386 RESID 18 (N): H 8.071 8.071 8.037 0.034 RESID 19 (F): N 122.197 122.197 123.301 -1.104 RESID 19 (F): HA 3.875 3.875 4.151 -0.276 RESID 19 (F): CA 62.300 62.300 62.010 0.290 RESID 19 (F): CB 39.499 39.499 39.089 0.410 RESID 19 (F): H 9.658 9.658 9.037 0.621 RESID 20 (M): N 118.488 118.488 117.549 0.939 RESID 20 (M): HA 4.432 4.432 3.970 0.462 RESID 20 (M): CA 57.732 57.732 57.893 -0.161 RESID 20 (M): CB 31.999 31.999 31.487 0.512 RESID 20 (M): H 8.874 8.874 8.819 0.055 RESID 21 (N): N 118.434 118.434 119.316 -0.882 RESID 21 (N): HA 4.539 4.539 4.486 0.053 RESID 21 (N): CA 56.268 56.268 56.905 -0.637 RESID 21 (N): CB 37.986 37.986 38.517 -0.531 RESID 21 (N): H 8.468 8.468 8.404 0.064 RESID 22 (S): N 116.181 116.181 115.910 0.271 RESID 22 (S): HA 4.193 4.193 4.172 0.021 RESID 22 (S): CA 62.195 62.195 61.992 0.202 RESID 22 (S): CB 62.997 62.997 62.988 0.009 RESID 22 (S): H 7.936 7.936 8.363 -0.427 RESID 23 (F): N 125.045 125.045 122.979 2.066 RESID 23 (F): HA 4.014 4.014 4.086 -0.072 RESID 23 (F): CA 60.463 60.463 60.580 -0.117 RESID 23 (F): CB 38.969 38.969 39.295 -0.326 RESID 23 (F): H 9.054 9.054 8.184 0.870 RESID 24 (M): N 117.336 117.336 119.422 -2.086 RESID 24 (M): HA 4.029 4.029 3.758 0.271 RESID 24 (M): CA 56.117 56.117 58.322 -2.205 RESID 24 (M): CB 30.378 30.378 32.233 -1.855 RESID 24 (M): H 8.314 8.314 8.642 -0.328 RESID 25 (Q): N 120.286 120.286 117.001 3.285 RESID 25 (Q): HA 3.982 3.982 4.294 -0.312 RESID 25 (Q): CA 59.206 59.206 58.068 1.138 RESID 25 (Q): CB 28.304 28.304 28.325 -0.021 RESID 25 (Q): H 8.044 8.044 8.583 -0.539 RESID 26 (G): N 107.817 107.817 107.335 0.482 RESID 26 (G): CA 47.018 47.018 45.629 1.389 RESID 26 (G): H 8.101 8.101 7.377 0.724 RESID 27 (L): N 122.926 122.926 122.831 0.095 RESID 27 (L): HA 3.786 3.786 3.960 -0.174 RESID 27 (L): CA 57.394 57.394 57.364 0.030 RESID 27 (L): CB 42.108 42.108 41.614 0.494 RESID 27 (L): H 8.391 8.391 8.286 0.105 RESID 28 (S): N 109.497 109.497 112.259 -2.762 RESID 28 (S): HA 4.150 4.150 4.243 -0.093 RESID 28 (S): CA 61.223 61.223 60.369 0.854 RESID 28 (S): CB 63.390 63.390 62.865 0.525 RESID 28 (S): H 7.519 7.519 7.855 -0.336 RESID 29 (S): N 114.590 114.590 116.032 -1.442 RESID 29 (S): HA 4.739 4.739 4.543 0.196 RESID 29 (S): CA 58.035 58.035 58.203 -0.168 RESID 29 (S): CB 64.626 64.626 64.622 0.004 RESID 29 (S): H 7.451 7.451 7.674 -0.223 RESID 30 (M): N 122.408 122.408 123.278 -0.870 RESID 30 (M): HA 4.946 4.946 4.866 0.080 RESID 30 (M): CA 53.633 53.633 53.166 0.467 RESID 30 (M): CB 32.300 32.300 32.725 -0.425 RESID 30 (M): H 7.659 7.659 7.618 0.041 RESID 31 (P): HA 4.668 4.668 4.345 0.323 RESID 31 (P): CA 62.950 62.950 63.690 -0.740 RESID 31 (P): CB 32.812 32.812 32.580 0.232 RESID 32 (G): N 106.245 106.245 108.042 -1.797 RESID 32 (G): CA 45.791 45.791 44.806 0.985 RESID 32 (G): H 8.407 8.407 8.520 -0.113 RESID 33 (F): N 116.330 116.330 122.343 -6.013 RESID 33 (F): HA 5.157 5.157 4.794 0.363 RESID 33 (F): CA 56.933 56.933 57.653 -0.720 RESID 33 (F): CB 42.112 42.112 40.422 1.690 RESID 33 (F): H 7.865 7.865 7.314 0.551 RESID 34 (T): N 113.680 113.680 117.638 -3.958 RESID 34 (T): HA 4.544 4.544 4.637 -0.093 RESID 34 (T): CA 60.409 60.409 59.984 0.425 RESID 34 (T): CB 70.714 70.714 71.168 -0.454 RESID 34 (T): H 8.895 8.895 8.431 0.464 RESID 35 (A): N 123.074 123.074 125.446 -2.372 RESID 35 (A): HA 4.085 4.085 4.093 -0.008 RESID 35 (A): CA 55.897 55.897 55.221 0.676 RESID 35 (A): CB 18.168 18.168 18.155 0.013 RESID 35 (A): H 8.880 8.880 8.810 0.070 RESID 36 (S): N 112.915 112.915 113.959 -1.044 RESID 36 (S): HA 4.273 4.273 4.196 0.077 RESID 36 (S): CA 61.473 61.473 61.548 -0.075 RESID 36 (S): CB 62.441 62.441 62.218 0.223 RESID 36 (S): H 8.413 8.413 8.404 0.009 RESID 37 (Q): N 121.627 121.627 121.022 0.605 RESID 37 (Q): HA 4.276 4.276 4.194 0.082 RESID 37 (Q): CA 58.708 58.708 58.849 -0.141 RESID 37 (Q): CB 29.193 29.193 28.643 0.550 RESID 37 (Q): H 7.639 7.639 7.769 -0.130 RESID 38 (L): N 119.757 119.757 119.626 0.131 RESID 38 (L): HA 3.827 3.827 4.004 -0.177 RESID 38 (L): CA 57.999 57.999 56.399 1.600 RESID 38 (L): CB 41.026 41.026 40.311 0.715 RESID 38 (L): H 8.351 8.351 7.718 0.633 RESID 39 (D): N 122.097 122.097 120.831 1.266 RESID 39 (D): HA 4.436 4.436 4.296 0.140 RESID 39 (D): CA 57.780 57.780 58.233 -0.453 RESID 39 (D): CB 40.372 40.372 41.012 -0.640 RESID 39 (D): H 7.962 7.962 8.321 -0.359 RESID 40 (D): N 122.033 122.033 119.929 2.104 RESID 40 (D): HA 4.490 4.490 4.485 0.005 RESID 40 (D): CA 57.890 57.890 56.867 1.023 RESID 40 (D): CB 40.260 40.260 41.183 -0.923 RESID 40 (D): H 8.052 8.052 7.666 0.386 RESID 41 (M): N 121.130 121.130 119.232 1.898 RESID 41 (M): HA 4.191 4.191 4.114 0.077 RESID 41 (M): CA 57.798 57.798 59.543 -1.745 RESID 41 (M): CB 31.529 31.529 32.543 -1.014 RESID 41 (M): H 8.708 8.708 8.479 0.229 RESID 42 (S): N 116.303 116.303 115.373 0.930 RESID 42 (S): HA 4.301 4.301 4.198 0.103 RESID 42 (S): CA 62.145 62.145 62.239 -0.094 RESID 42 (S): CB 62.835 62.835 62.831 0.004 RESID 42 (S): H 8.364 8.364 8.471 -0.107 RESID 43 (T): N 119.136 119.136 120.204 -1.068 RESID 43 (T): HA 4.051 4.051 4.076 -0.025 RESID 43 (T): CA 66.673 66.673 67.133 -0.460 RESID 43 (T): CB 68.635 68.635 68.812 -0.177 RESID 43 (T): H 7.944 7.944 7.625 0.319 RESID 44 (I): N 122.789 122.789 121.826 0.963 RESID 44 (I): HA 3.948 3.948 3.629 0.319 RESID 44 (I): CA 64.647 64.647 65.319 -0.672 RESID 44 (I): CB 38.047 38.047 37.543 0.504 RESID 44 (I): H 7.856 7.856 8.443 -0.587 RESID 45 (A): N 124.903 124.903 122.439 2.464 RESID 45 (A): HA 4.134 4.134 4.024 0.110 RESID 45 (A): CA 56.079 56.079 55.133 0.946 RESID 45 (A): CB 18.978 18.978 18.043 0.935 RESID 45 (A): H 8.868 8.868 8.447 0.421 RESID 46 (Q): N 116.435 116.435 118.553 -2.118 RESID 46 (Q): HA 4.064 4.064 4.010 0.054 RESID 46 (Q): CA 58.973 58.973 59.045 -0.072 RESID 46 (Q): CB 28.320 28.320 28.751 -0.431 RESID 46 (Q): H 8.253 8.253 8.177 0.076 RESID 47 (S): N 116.211 116.211 116.178 0.033 RESID 47 (S): HA 4.249 4.249 4.490 -0.241 RESID 47 (S): CA 61.766 61.766 60.920 0.845 RESID 47 (S): CB 62.874 62.874 62.856 0.018 RESID 47 (S): H 8.242 8.242 8.569 -0.327 RESID 48 (M): N 122.179 122.179 122.508 -0.329 RESID 48 (M): HA 4.109 4.109 4.173 -0.064 RESID 48 (M): CA 57.695 57.695 57.818 -0.123 RESID 48 (M): CB 31.370 31.370 31.987 -0.617 RESID 48 (M): H 8.198 8.198 8.501 -0.303 RESID 49 (V): N 118.918 118.918 119.112 -0.194 RESID 49 (V): HA 3.279 3.279 3.583 -0.304 RESID 49 (V): CA 67.937 67.937 66.765 1.172 RESID 49 (V): CB 31.553 31.553 30.745 0.808 RESID 49 (V): H 7.791 7.791 7.855 -0.064 RESID 50 (Q): N 118.407 118.407 119.224 -0.817 RESID 50 (Q): HA 4.092 4.092 4.183 -0.091 RESID 50 (Q): CA 59.126 59.126 59.130 -0.004 RESID 50 (Q): CB 28.203 28.203 28.308 -0.106 RESID 50 (Q): H 8.206 8.206 8.380 -0.174 RESID 51 (S): N 117.680 117.680 116.620 1.060 RESID 51 (S): HA 4.209 4.209 4.180 0.029 RESID 51 (S): CA 62.766 62.766 62.421 0.345 RESID 51 (S): CB 63.014 63.014 62.727 0.287 RESID 51 (S): H 8.394 8.394 7.911 0.483 RESID 52 (I): N 123.233 123.233 122.215 1.018 RESID 52 (I): HA 3.563 3.563 3.699 -0.136 RESID 52 (I): CA 64.881 64.881 64.778 0.103 RESID 52 (I): CB 37.871 37.871 37.514 0.356 RESID 52 (I): H 8.135 8.135 7.755 0.380 RESID 53 (Q): N 119.911 119.911 120.150 -0.239 RESID 53 (Q): HA 3.925 3.925 3.924 0.001 RESID 53 (Q): CA 59.571 59.571 59.632 -0.061 RESID 53 (Q): CB 27.933 27.933 28.415 -0.482 RESID 53 (Q): H 8.600 8.600 8.537 0.063 RESID 54 (S): N 115.414 115.414 115.273 0.141 RESID 54 (S): HA 4.308 4.308 4.189 0.119 RESID 54 (S): CA 61.468 61.468 61.403 0.065 RESID 54 (S): CB 62.950 62.950 63.051 -0.101 RESID 54 (S): H 8.304 8.304 8.092 0.212 RESID 55 (L): N 121.576 121.576 122.590 -1.014 RESID 55 (L): HA 4.065 4.065 3.968 0.097 RESID 55 (L): CA 57.713 57.713 57.848 -0.135 RESID 55 (L): CB 42.353 42.353 42.025 0.328 RESID 55 (L): H 7.881 7.881 7.693 0.188 RESID 56 (A): N 121.244 121.244 119.331 1.913 RESID 56 (A): HA 4.232 4.232 4.182 0.050 RESID 56 (A): CA 54.401 54.401 53.803 0.598 RESID 56 (A): CB 18.262 18.262 18.707 -0.445 RESID 56 (A): H 8.007 8.007 8.390 -0.383 RESID 57 (A): N 121.370 121.370 120.890 0.480 RESID 57 (A): HA 4.213 4.213 4.085 0.128 RESID 57 (A): CA 54.516 54.516 54.378 0.138 RESID 57 (A): CB 18.540 18.540 18.417 0.123 RESID 57 (A): H 8.026 8.026 7.949 0.077 RESID 58 (Q): N 114.464 114.464 117.438 -2.974 RESID 58 (Q): HA 4.344 4.344 4.291 0.053 RESID 58 (Q): CA 56.027 56.027 55.472 0.555 RESID 58 (Q): CB 29.687 29.687 29.290 0.397 RESID 58 (Q): H 7.759 7.759 7.920 -0.161 RESID 59 (G): N 108.318 108.318 108.898 -0.580 RESID 59 (G): CA 46.136 46.136 45.349 0.787 RESID 59 (G): H 7.905 7.905 7.993 -0.088 RESID 60 (R): N 118.325 118.325 121.210 -2.885 RESID 60 (R): HA 4.526 4.526 4.680 -0.154 RESID 60 (R): CA 55.728 55.728 55.235 0.493 RESID 60 (R): CB 31.690 31.690 31.671 0.019 RESID 60 (R): H 8.097 8.097 7.789 0.308 RESID 61 (T): N 116.640 116.640 118.643 -2.003 RESID 61 (T): HA 4.782 4.782 4.695 0.087 RESID 61 (T): CA 63.339 63.339 61.463 1.876 RESID 61 (T): CB 68.819 68.819 71.308 -2.490 RESID 61 (T): H 8.038 8.038 7.884 0.154 RESID 62 (S): N 119.882 119.882 116.803 3.079 RESID 62 (S): HA 4.899 4.899 5.045 -0.146 RESID 62 (S): CA 56.263 56.263 54.774 1.489 RESID 62 (S): CB 63.827 63.827 65.867 -2.040 RESID 62 (S): H 7.792 7.792 8.181 -0.389 RESID 63 (P): HA 4.299 4.299 4.241 0.058 RESID 63 (P): CA 65.816 65.816 65.264 0.552 RESID 63 (P): CB 32.217 32.217 31.870 0.347 RESID 64 (N): HA 4.547 4.547 4.525 0.022 RESID 64 (N): CA 56.195 56.195 55.718 0.477 RESID 64 (N): CB 38.070 38.070 37.587 0.483 RESID 65 (K): N 121.063 121.063 120.318 0.745 RESID 65 (K): HA 4.182 4.182 4.108 0.074 RESID 65 (K): CA 58.552 58.552 58.999 -0.447 RESID 65 (K): CB 32.707 32.707 31.933 0.774 RESID 65 (K): H 7.762 7.762 7.812 -0.050 RESID 66 (L): N 119.082 119.082 117.953 1.129 RESID 66 (L): HA 4.063 4.063 4.237 -0.174 RESID 66 (L): CA 57.998 57.998 57.594 0.404 RESID 66 (L): CB 41.461 41.461 40.476 0.985 RESID 66 (L): H 7.934 7.934 7.812 0.122 RESID 67 (Q): N 119.220 119.220 118.115 1.105 RESID 67 (Q): HA 4.207 4.207 4.277 -0.070 RESID 67 (Q): CA 59.087 59.087 58.131 0.956 RESID 67 (Q): CB 28.215 28.215 28.453 -0.239 RESID 67 (Q): H 8.201 8.201 7.584 0.617 RESID 68 (A): N 121.749 121.749 123.441 -1.692 RESID 68 (A): HA 4.179 4.179 4.159 0.020 RESID 68 (A): CA 55.275 55.275 55.010 0.265 RESID 68 (A): CB 18.105 18.105 18.377 -0.272 RESID 68 (A): H 7.739 7.739 8.168 -0.429 RESID 69 (L): N 120.591 120.591 118.132 2.459 RESID 69 (L): HA 3.995 3.995 3.729 0.266 RESID 69 (L): CA 57.974 57.974 57.814 0.160 RESID 69 (L): CB 41.338 41.338 41.265 0.073 RESID 69 (L): H 7.888 7.888 8.640 -0.752 RESID 70 (N): N 119.586 119.586 116.923 2.663 RESID 70 (N): HA 4.531 4.531 5.222 -0.691 RESID 70 (N): CA 57.020 57.020 56.141 0.879 RESID 70 (N): CB 38.848 38.848 38.651 0.197 RESID 70 (N): H 8.356 8.356 7.950 0.406 RESID 71 (M): N 117.354 117.354 118.003 -0.649 RESID 71 (M): HA 4.271 4.271 4.523 -0.252 RESID 71 (M): CA 59.088 59.088 58.169 0.919 RESID 71 (M): CB 32.746 32.746 32.618 0.128 RESID 71 (M): H 8.207 8.207 7.419 0.788 RESID 72 (A): N 123.354 123.354 123.680 -0.326 RESID 72 (A): HA 4.074 4.074 4.001 0.073 RESID 72 (A): CA 55.127 55.127 55.188 -0.061 RESID 72 (A): CB 18.157 18.157 18.110 0.047 RESID 72 (A): H 8.075 8.075 7.922 0.153 RESID 73 (F): N 120.968 120.968 117.057 3.911 RESID 73 (F): HA 4.518 4.518 4.639 -0.121 RESID 73 (F): CA 59.432 59.432 58.589 0.843 RESID 73 (F): CB 39.597 39.597 37.931 1.666 RESID 73 (F): H 8.546 8.546 7.935 0.611 RESID 74 (A): N 119.865 119.865 123.228 -3.363 RESID 74 (A): HA 3.741 3.741 3.702 0.039 RESID 74 (A): CA 55.394 55.394 54.548 0.846 RESID 74 (A): CB 20.409 20.409 17.711 2.698 RESID 74 (A): H 8.593 8.593 7.323 1.270 RESID 75 (S): N 112.870 112.870 114.345 -1.475 RESID 75 (S): HA 3.581 3.581 4.038 -0.457 RESID 75 (S): CA 61.879 61.879 61.347 0.532 RESID 75 (S): CB 62.010 62.010 62.576 -0.566 RESID 75 (S): H 8.501 8.501 8.110 0.391 RESID 76 (S): N 118.492 118.492 117.056 1.436 RESID 76 (S): HA 4.301 4.301 4.256 0.045 RESID 76 (S): CA 62.748 62.748 61.437 1.311 RESID 76 (S): CB 63.013 63.013 62.990 0.023 RESID 76 (S): H 8.152 8.152 7.705 0.447 RESID 77 (M): N 120.358 120.358 121.282 -0.924 RESID 77 (M): HA 3.999 3.999 4.293 -0.294 RESID 77 (M): CA 60.024 60.024 58.640 1.384 RESID 77 (M): CB 34.657 34.657 32.329 2.328 RESID 77 (M): H 8.130 8.130 7.791 0.339 RESID 78 (A): N 121.547 121.547 122.437 -0.890 RESID 78 (A): HA 3.926 3.926 4.062 -0.136 RESID 78 (A): CA 55.596 55.596 55.570 0.026 RESID 78 (A): CB 20.399 20.399 18.026 2.373 RESID 78 (A): H 8.534 8.534 7.973 0.561 RESID 79 (E): N 116.654 116.654 117.005 -0.351 RESID 79 (E): HA 3.980 3.980 4.212 -0.232 RESID 79 (E): CA 59.402 59.402 58.029 1.373 RESID 79 (E): CB 29.823 29.823 29.674 0.149 RESID 79 (E): H 7.557 7.557 7.919 -0.362 RESID 80 (I): N 118.293 118.293 120.098 -1.805 RESID 80 (I): HA 3.958 3.958 3.942 0.016 RESID 80 (I): CA 63.785 63.785 63.940 -0.155 RESID 80 (I): CB 38.307 38.307 38.355 -0.048 RESID 80 (I): H 7.239 7.239 7.272 -0.033 RESID 81 (A): N 121.511 121.511 123.309 -1.798 RESID 81 (A): HA 3.960 3.960 4.098 -0.138 RESID 81 (A): CA 54.738 54.738 54.729 0.009 RESID 81 (A): CB 17.957 17.957 18.407 -0.450 RESID 81 (A): H 8.595 8.595 8.740 -0.145 RESID 82 (A): N 116.183 116.183 117.451 -1.268 RESID 82 (A): HA 4.288 4.288 4.264 0.024 RESID 82 (A): CA 52.601 52.601 51.561 1.040 RESID 82 (A): CB 19.394 19.394 18.741 0.653 RESID 82 (A): H 8.001 8.001 7.684 0.317 RESID 83 (S): N 113.212 113.212 114.975 -1.763 RESID 83 (S): HA 4.319 4.319 4.523 -0.204 RESID 83 (S): CA 59.243 59.243 58.163 1.080 RESID 83 (S): CB 63.971 63.971 63.759 0.212 RESID 83 (S): H 7.391 7.391 7.638 -0.247 RESID 84 (E): N 123.385 123.385 125.120 -1.735 RESID 84 (E): HA 4.431 4.431 4.369 0.062 RESID 84 (E): CA 56.656 56.656 56.049 0.607 RESID 84 (E): CB 30.576 30.576 30.060 0.516 RESID 84 (E): H 8.421 8.421 8.653 -0.232 RESID 85 (E): N 121.674 121.674 119.790 1.884 RESID 85 (E): HA 4.274 4.274 4.173 0.101 RESID 85 (E): CA 57.127 57.127 57.726 -0.599 RESID 85 (E): CB 30.191 30.191 29.637 0.554 RESID 85 (E): H 8.407 8.407 7.823 0.584 RESID 86 (G): N 110.617 110.617 111.878 -1.261 RESID 86 (G): CA 45.724 45.724 45.204 0.520 RESID 86 (G): H 8.564 8.564 8.765 -0.201 RESID 87 (G): N 108.562 108.562 108.815 -0.253 RESID 87 (G): CA 45.466 45.466 45.090 0.376 RESID 87 (G): H 8.257 8.257 8.210 0.047 RESID 88 (G): N 107.890 107.890 106.747 1.143 RESID 88 (G): CA 44.884 44.884 44.672 0.212 RESID 88 (G): H 8.100 8.100 8.009 0.091 RESID 89 (S): N 115.889 115.889 116.651 -0.762 RESID 89 (S): HA 4.594 4.594 4.668 -0.074 RESID 89 (S): CA 57.382 57.382 55.934 1.448 RESID 89 (S): CB 65.271 65.271 64.438 0.833 RESID 89 (S): H 8.474 8.474 7.976 0.498 RESID 90 (L): N 124.688 124.688 122.657 2.031 RESID 90 (L): HA 4.124 4.124 4.438 -0.314 RESID 90 (L): CA 58.560 58.560 57.436 1.124 RESID 90 (L): CB 41.418 41.418 42.218 -0.800 RESID 90 (L): H 8.867 8.867 8.707 0.160 RESID 91 (S): N 114.045 114.045 113.892 0.153 RESID 91 (S): CA 61.331 61.331 61.547 -0.216 RESID 91 (S): CB 62.080 62.080 63.016 -0.936 RESID 91 (S): H 8.501 8.501 8.252 0.249 RESID 92 (T): N 121.036 121.036 118.504 2.532 RESID 92 (T): HA 4.006 4.006 3.966 0.040 RESID 92 (T): CA 66.537 66.537 66.571 -0.034 RESID 92 (T): CB 68.326 68.326 68.503 -0.177 RESID 92 (T): H 7.818 7.818 7.641 0.177 RESID 93 (K): N 120.426 120.426 121.556 -1.130 RESID 93 (K): HA 3.789 3.789 3.754 0.035 RESID 93 (K): CA 61.114 61.114 59.534 1.580 RESID 93 (K): CB 33.469 33.469 31.754 1.715 RESID 93 (K): H 8.146 8.146 7.408 0.738 RESID 94 (T): N 111.775 111.775 113.950 -2.175 RESID 94 (T): HA 3.933 3.933 4.098 -0.165 RESID 94 (T): CA 67.228 67.228 66.547 0.681 RESID 94 (T): CB 68.083 68.083 67.977 0.106 RESID 94 (T): H 8.881 8.881 8.225 0.656 RESID 95 (S): N 119.066 119.066 118.212 0.854 RESID 95 (S): HA 4.397 4.397 4.205 0.192 RESID 95 (S): CA 62.060 62.060 62.087 -0.028 RESID 95 (S): CB 62.693 62.693 62.634 0.059 RESID 95 (S): H 8.134 8.134 8.112 0.022 RESID 96 (S): N 121.588 121.588 118.691 2.897 RESID 96 (S): HA 4.462 4.462 4.280 0.182 RESID 96 (S): CA 62.623 62.623 62.224 0.400 RESID 96 (S): CB 62.866 62.866 63.305 -0.439 RESID 96 (S): H 8.642 8.642 7.375 1.267 RESID 97 (I): N 122.467 122.467 123.099 -0.632 RESID 97 (I): HA 3.797 3.797 3.773 0.024 RESID 97 (I): CA 66.834 66.834 65.980 0.854 RESID 97 (I): CB 38.715 38.715 37.834 0.881 RESID 97 (I): H 8.482 8.482 8.453 0.029 RESID 98 (A): N 122.100 122.100 121.939 0.161 RESID 98 (A): HA 4.054 4.054 4.040 0.014 RESID 98 (A): CA 56.228 56.228 55.425 0.803 RESID 98 (A): CB 18.417 18.417 18.263 0.154 RESID 98 (A): H 8.437 8.437 8.291 0.146 RESID 99 (S): N 115.737 115.737 115.058 0.679 RESID 99 (S): HA 4.366 4.366 4.251 0.115 RESID 99 (S): CA 62.029 62.029 62.119 -0.090 RESID 99 (S): CB 63.230 63.230 63.026 0.204 RESID 99 (S): H 8.658 8.658 7.623 1.035 RESID 100 (A): N 124.292 124.292 125.442 -1.150 RESID 100 (A): HA 4.245 4.245 3.979 0.266 RESID 100 (A): CA 55.391 55.391 55.298 0.093 RESID 100 (A): CB 18.492 18.492 18.378 0.114 RESID 100 (A): H 8.976 8.976 8.575 0.401 RESID 101 (M): N 119.143 119.143 116.953 2.190 RESID 101 (M): HA 4.054 4.054 4.047 0.007 RESID 101 (M): CA 61.026 61.026 59.591 1.435 RESID 101 (M): CB 34.483 34.483 32.697 1.786 RESID 101 (M): H 9.063 9.063 8.141 0.922 RESID 102 (S): N 116.778 116.778 115.585 1.193 RESID 102 (S): HA 4.363 4.363 4.242 0.121 RESID 102 (S): CA 63.348 63.348 61.500 1.848 RESID 102 (S): CB 62.593 62.593 63.215 -0.622 RESID 102 (S): H 8.693 8.693 8.068 0.625 RESID 103 (N): N 117.982 117.982 118.455 -0.473 RESID 103 (N): HA 4.464 4.464 4.647 -0.183 RESID 103 (N): CA 56.662 56.662 55.704 0.958 RESID 103 (N): CB 38.517 38.517 38.967 -0.450 RESID 103 (N): H 8.108 8.108 8.145 -0.037 RESID 104 (A): N 122.272 122.272 122.878 -0.606 RESID 104 (A): HA 4.240 4.240 4.083 0.157 RESID 104 (A): CA 54.843 54.843 54.986 -0.143 RESID 104 (A): CB 18.233 18.233 18.426 -0.193 RESID 104 (A): H 7.892 7.892 7.976 -0.084 RESID 105 (F): N 119.096 119.096 117.483 1.613 RESID 105 (F): HA 4.400 4.400 4.701 -0.301 RESID 105 (F): CA 63.843 63.843 57.874 5.969 RESID 105 (F): CB 39.487 39.487 39.478 0.009 RESID 105 (F): H 8.580 8.580 8.131 0.449 RESID 106 (L): N 121.540 121.540 117.939 3.601 RESID 106 (L): HA 3.736 3.736 4.157 -0.421 RESID 106 (L): CA 59.156 59.156 56.411 2.745 RESID 106 (L): CB 41.335 41.335 41.740 -0.406 RESID 106 (L): H 8.226 8.226 7.438 0.788 RESID 107 (Q): N 114.603 114.603 117.414 -2.811 RESID 107 (Q): HA 4.190 4.190 4.337 -0.147 RESID 107 (Q): CA 57.418 57.418 57.434 -0.017 RESID 107 (Q): CB 29.491 29.491 28.478 1.013 RESID 107 (Q): H 8.132 8.132 7.813 0.319 RESID 108 (T): N 108.290 108.290 109.600 -1.310 RESID 108 (T): HA 4.518 4.518 4.350 0.168 RESID 108 (T): CA 62.483 62.483 63.152 -0.669 RESID 108 (T): CB 70.390 70.390 69.286 1.104 RESID 108 (T): H 7.726 7.726 7.014 0.712 RESID 109 (T): N 113.407 113.407 114.547 -1.140 RESID 109 (T): HA 4.586 4.586 4.364 0.222 RESID 109 (T): CA 62.325 62.325 61.779 0.546 RESID 109 (T): CB 70.696 70.696 70.172 0.524 RESID 109 (T): H 8.907 8.907 7.415 1.492 RESID 110 (G): N 109.267 109.267 110.304 -1.037 RESID 110 (G): CA 45.568 45.568 45.118 0.450 RESID 110 (G): H 8.361 8.361 7.634 0.727 RESID 111 (V): N 119.375 119.375 119.791 -0.416 RESID 111 (V): HA 4.255 4.255 4.439 -0.184 RESID 111 (V): CA 60.882 60.882 60.524 0.358 RESID 111 (V): CB 35.436 35.436 34.319 1.117 RESID 111 (V): H 7.784 7.784 7.355 0.429 RESID 112 (V): N 125.327 125.327 123.785 1.542 RESID 112 (V): HA 3.212 3.212 4.603 -1.391 RESID 112 (V): CA 64.479 64.479 60.360 4.119 RESID 112 (V): CB 32.696 32.696 34.323 -1.627 RESID 112 (V): H 8.747 8.747 8.179 0.568 RESID 113 (N): HA 4.502 4.502 4.826 -0.324 RESID 113 (N): CA 50.193 50.193 52.070 -1.877 RESID 113 (N): CB 37.122 37.122 39.247 -2.125 RESID 114 (Q): N 124.067 124.067 128.717 -4.650 RESID 114 (Q): HA 3.937 3.937 4.326 -0.389 RESID 114 (Q): CA 59.418 59.418 60.085 -0.667 RESID 114 (Q): CB 26.547 26.547 26.941 -0.394 RESID 114 (Q): H 8.394 8.394 8.933 -0.539 RESID 115 (P): HA 4.250 4.250 4.250 0.000 RESID 115 (P): CA 66.672 66.672 65.995 0.677 RESID 115 (P): CB 31.299 31.299 31.155 0.144 RESID 116 (F): N 117.820 117.820 118.488 -0.668 RESID 116 (F): HA 4.202 4.202 4.198 0.004 RESID 116 (F): CA 61.331 61.331 61.088 0.243 RESID 116 (F): CB 39.519 39.519 38.910 0.609 RESID 116 (F): H 7.268 7.268 8.110 -0.842 RESID 117 (I): N 119.434 119.434 119.225 0.209 RESID 117 (I): HA 3.534 3.534 3.332 0.202 RESID 117 (I): CA 65.747 65.747 65.137 0.610 RESID 117 (I): CB 38.195 38.195 37.540 0.655 RESID 117 (I): H 7.641 7.641 7.750 -0.109 RESID 118 (N): N 119.834 119.834 119.034 0.800 RESID 118 (N): HA 4.313 4.313 4.486 -0.173 RESID 118 (N): CA 55.701 55.701 55.655 0.046 RESID 118 (N): CB 37.521 37.521 37.828 -0.307 RESID 118 (N): H 8.985 8.985 8.452 0.533 RESID 119 (E): N 121.164 121.164 121.406 -0.242 RESID 119 (E): HA 4.023 4.023 4.074 -0.051 RESID 119 (E): CA 59.637 59.637 59.050 0.587 RESID 119 (E): CB 29.716 29.716 29.238 0.478 RESID 119 (E): H 8.090 8.090 8.408 -0.318 RESID 120 (I): N 117.906 117.906 118.709 -0.803 RESID 120 (I): HA 3.754 3.754 3.676 0.078 RESID 120 (I): CA 62.968 62.968 63.946 -0.978 RESID 120 (I): CB 35.814 35.814 36.664 -0.850 RESID 120 (I): H 8.025 8.025 8.303 -0.278 RESID 121 (T): N 112.720 112.720 113.782 -1.062 RESID 121 (T): HA 3.767 3.767 3.907 -0.140 RESID 121 (T): CA 67.203 67.203 66.516 0.687 RESID 121 (T): CB 68.380 68.380 68.179 0.201 RESID 121 (T): H 8.665 8.665 7.866 0.799 RESID 122 (Q): N 123.165 123.165 122.155 1.010 RESID 122 (Q): HA 4.088 4.088 3.981 0.107 RESID 122 (Q): CA 59.262 59.262 58.716 0.546 RESID 122 (Q): CB 28.161 28.161 28.389 -0.228 RESID 122 (Q): H 8.128 8.128 7.804 0.324 RESID 123 (L): N 120.702 120.702 120.266 0.436 RESID 123 (L): HA 3.923 3.923 3.428 0.495 RESID 123 (L): CA 58.118 58.118 58.134 -0.016 RESID 123 (L): CB 42.990 42.990 41.425 1.565 RESID 123 (L): H 8.173 8.173 8.453 -0.280 RESID 124 (V): N 118.840 118.840 119.100 -0.260 RESID 124 (V): HA 3.615 3.615 3.748 -0.133 RESID 124 (V): CA 67.324 67.324 66.701 0.623 RESID 124 (V): CB 31.553 31.553 31.398 0.155 RESID 124 (V): H 8.742 8.742 8.581 0.161 RESID 125 (S): N 112.613 112.613 115.023 -2.410 RESID 125 (S): HA 4.050 4.050 4.136 -0.086 RESID 125 (S): CA 62.568 62.568 61.928 0.640 RESID 125 (S): CB 62.960 62.960 63.023 -0.063 RESID 125 (S): H 7.883 7.883 7.578 0.305 RESID 126 (M): N 120.939 120.939 121.755 -0.816 RESID 126 (M): HA 4.052 4.052 4.165 -0.113 RESID 126 (M): CA 59.009 59.009 58.024 0.985 RESID 126 (M): CB 32.780 32.780 32.508 0.272 RESID 126 (M): H 8.091 8.091 7.706 0.385 RESID 127 (F): N 118.732 118.732 117.814 0.918 RESID 127 (F): HA 4.465 4.465 4.171 0.294 RESID 127 (F): CA 60.596 60.596 59.916 0.680 RESID 127 (F): CB 38.911 38.911 37.862 1.049 RESID 127 (F): H 8.755 8.755 8.551 0.204 RESID 128 (A): N 121.647 121.647 121.285 0.362 RESID 128 (A): HA 4.217 4.217 4.020 0.197 RESID 128 (A): CA 54.504 54.504 55.221 -0.716 RESID 128 (A): CB 19.557 19.557 17.933 1.624 RESID 128 (A): H 8.638 8.638 8.106 0.532 RESID 129 (Q): N 115.892 115.892 118.289 -2.397 RESID 129 (Q): HA 4.223 4.223 4.169 0.054 RESID 129 (Q): CA 57.240 57.240 57.840 -0.600 RESID 129 (Q): CB 29.377 29.377 28.742 0.635 RESID 129 (Q): H 7.789 7.789 8.301 -0.512 RESID 130 (A): N 122.349 122.349 119.651 2.698 RESID 130 (A): HA 4.271 4.271 4.598 -0.327 RESID 130 (A): CA 53.907 53.907 51.235 2.672 RESID 130 (A): CB 18.985 18.985 19.864 -0.879 RESID 130 (A): H 7.791 7.791 7.602 0.189 RESID 131 (G): N 106.497 106.497 107.905 -1.408 RESID 131 (G): CA 45.772 45.772 44.610 1.162 RESID 131 (G): H 8.157 8.157 7.724 0.433 RESID 132 (M): N 119.229 119.229 122.217 -2.988 RESID 132 (M): HA 4.473 4.473 4.385 0.088 RESID 132 (M): CA 55.973 55.973 54.668 1.305 RESID 132 (M): CB 33.129 33.129 30.899 2.230 RESID 132 (M): H 7.929 7.929 7.776 0.153 RESID 133 (N): N 118.982 118.982 120.692 -1.710 RESID 133 (N): HA 4.741 4.741 4.692 0.049 RESID 133 (N): CA 53.368 53.368 53.049 0.319 RESID 133 (N): CB 39.349 39.349 38.166 1.183 RESID 133 (N): H 8.334 8.334 7.760 0.574 RESID 134 (D): N 120.983 120.983 126.171 -5.188 RESID 134 (D): HA 4.643 4.643 4.880 -0.237 RESID 134 (D): CA 54.507 54.507 53.457 1.050 RESID 134 (D): CB 41.283 41.283 40.664 0.619 RESID 134 (D): H 8.282 8.282 8.163 0.119 RESID 135 (V): N 119.922 119.922 122.390 -2.468 RESID 135 (V): HA 4.197 4.197 4.251 -0.054 RESID 135 (V): CA 62.327 62.327 63.338 -1.011 RESID 135 (V): CB 32.714 32.714 32.690 0.024 RESID 135 (V): H 8.080 8.080 8.323 -0.243 RESID 136 (S): N 119.994 119.994 116.534 3.460 RESID 136 (S): HA 4.459 4.459 4.426 0.033 RESID 136 (S): CA 58.412 58.412 58.820 -0.408 RESID 136 (S): CB 64.068 64.068 63.195 0.873 RESID 136 (S): H 8.397 8.397 8.273 0.124 N HA C CA CB H RESID 4 (N): 2.626 ----- ----- 1.780 ----- -0.162 RESID 6 (H): ----- -0.099 ----- 1.469 2.244 ----- RESID 7 (T): -1.125 -0.041 ----- 0.266 -0.036 0.824 RESID 8 (T): 0.951 0.242 ----- -0.882 0.980 -0.035 RESID 9 (P): ----- 0.249 ----- -0.822 0.574 ----- RESID 10 (W): -3.508 0.263 ----- -2.392 2.894 -0.538 RESID 11 (T): -9.166 -0.287 ----- -0.350 0.314 -0.529 RESID 12 (N): -1.565 -0.018 ----- 0.447 -0.215 -0.206 RESID 13 (P): ----- -0.120 ----- -0.643 0.603 ----- RESID 14 (G): 2.609 ----- ----- 0.276 ----- -0.147 RESID 15 (L): 1.796 0.222 ----- 0.437 -0.072 0.014 RESID 16 (A): -0.758 0.007 ----- 0.770 1.443 -0.261 RESID 17 (E): -2.308 0.002 ----- -0.332 0.301 -0.424 RESID 18 (N): 0.242 0.027 ----- -0.641 -0.386 0.034 RESID 19 (F): -1.104 -0.276 ----- 0.290 0.410 0.621 RESID 20 (M): 0.939 0.462 ----- -0.161 0.512 0.055 RESID 21 (N): -0.882 0.053 ----- -0.637 -0.531 0.064 RESID 22 (S): 0.271 0.021 ----- 0.202 0.009 -0.427 RESID 23 (F): 2.066 -0.072 ----- -0.117 -0.326 0.870 RESID 24 (M): -2.086 0.271 ----- -2.205 -1.855 -0.328 RESID 25 (Q): 3.285 -0.312 ----- 1.138 -0.021 -0.539 RESID 26 (G): 0.482 ----- ----- 1.389 ----- 0.724 RESID 27 (L): 0.095 -0.174 ----- 0.030 0.494 0.105 RESID 28 (S): -2.762 -0.093 ----- 0.854 0.525 -0.336 RESID 29 (S): -1.442 0.196 ----- -0.168 0.004 -0.223 RESID 30 (M): -0.870 0.080 ----- 0.467 -0.425 0.041 RESID 31 (P): ----- 0.323 ----- -0.740 0.232 ----- RESID 32 (G): -1.797 ----- ----- 0.985 ----- -0.113 RESID 33 (F): -6.013 0.363 ----- -0.720 1.690 0.551 RESID 34 (T): -3.958 -0.093 ----- 0.425 -0.454 0.464 RESID 35 (A): -2.372 -0.008 ----- 0.676 0.013 0.070 RESID 36 (S): -1.044 0.077 ----- -0.075 0.223 0.009 RESID 37 (Q): 0.605 0.082 ----- -0.141 0.550 -0.130 RESID 38 (L): 0.131 -0.177 ----- 1.600 0.715 0.633 RESID 39 (D): 1.266 0.140 ----- -0.453 -0.640 -0.359 RESID 40 (D): 2.104 0.005 ----- 1.023 -0.923 0.386 RESID 41 (M): 1.898 0.077 ----- -1.745 -1.014 0.229 RESID 42 (S): 0.930 0.103 ----- -0.094 0.004 -0.107 RESID 43 (T): -1.068 -0.025 ----- -0.460 -0.177 0.319 RESID 44 (I): 0.963 0.319 ----- -0.672 0.504 -0.587 RESID 45 (A): 2.464 0.110 ----- 0.946 0.935 0.421 RESID 46 (Q): -2.118 0.054 ----- -0.072 -0.431 0.076 RESID 47 (S): 0.033 -0.241 ----- 0.845 0.018 -0.327 RESID 48 (M): -0.329 -0.064 ----- -0.123 -0.617 -0.303 RESID 49 (V): -0.194 -0.304 ----- 1.172 0.808 -0.064 RESID 50 (Q): -0.817 -0.091 ----- -0.004 -0.106 -0.174 RESID 51 (S): 1.060 0.029 ----- 0.345 0.287 0.483 RESID 52 (I): 1.018 -0.136 ----- 0.103 0.356 0.380 RESID 53 (Q): -0.239 0.001 ----- -0.061 -0.482 0.063 RESID 54 (S): 0.141 0.119 ----- 0.065 -0.101 0.212 RESID 55 (L): -1.014 0.097 ----- -0.135 0.328 0.188 RESID 56 (A): 1.913 0.050 ----- 0.598 -0.445 -0.383 RESID 57 (A): 0.480 0.128 ----- 0.138 0.123 0.077 RESID 58 (Q): -2.974 0.053 ----- 0.555 0.397 -0.161 RESID 59 (G): -0.580 ----- ----- 0.787 ----- -0.088 RESID 60 (R): -2.885 -0.154 ----- 0.493 0.019 0.308 RESID 61 (T): -2.003 0.087 ----- 1.876 -2.490 0.154 RESID 62 (S): 3.079 -0.146 ----- 1.489 -2.040 -0.389 RESID 63 (P): ----- 0.058 ----- 0.552 0.347 ----- RESID 64 (N): ----- 0.022 ----- 0.477 0.483 ----- RESID 65 (K): 0.745 0.074 ----- -0.447 0.774 -0.050 RESID 66 (L): 1.129 -0.174 ----- 0.404 0.985 0.122 RESID 67 (Q): 1.105 -0.070 ----- 0.956 -0.239 0.617 RESID 68 (A): -1.692 0.020 ----- 0.265 -0.272 -0.429 RESID 69 (L): 2.459 0.266 ----- 0.160 0.073 -0.752 RESID 70 (N): 2.663 -0.691 ----- 0.879 0.197 0.406 RESID 71 (M): -0.649 -0.252 ----- 0.919 0.128 0.788 RESID 72 (A): -0.326 0.073 ----- -0.061 0.047 0.153 RESID 73 (F): 3.911 -0.121 ----- 0.843 1.666 0.611 RESID 74 (A): -3.363 0.039 ----- 0.846 2.698 1.270 RESID 75 (S): -1.475 -0.457 ----- 0.532 -0.566 0.391 RESID 76 (S): 1.436 0.045 ----- 1.311 0.023 0.447 RESID 77 (M): -0.924 -0.294 ----- 1.384 2.328 0.339 RESID 78 (A): -0.890 -0.136 ----- 0.026 2.373 0.561 RESID 79 (E): -0.351 -0.232 ----- 1.373 0.149 -0.362 RESID 80 (I): -1.805 0.016 ----- -0.155 -0.048 -0.033 RESID 81 (A): -1.798 -0.138 ----- 0.009 -0.450 -0.145 RESID 82 (A): -1.268 0.024 ----- 1.040 0.653 0.317 RESID 83 (S): -1.763 -0.204 ----- 1.080 0.212 -0.247 RESID 84 (E): -1.735 0.062 ----- 0.607 0.516 -0.232 RESID 85 (E): 1.884 0.101 ----- -0.599 0.554 0.584 RESID 86 (G): -1.261 ----- ----- 0.520 ----- -0.201 RESID 87 (G): -0.253 ----- ----- 0.376 ----- 0.047 RESID 88 (G): 1.143 ----- ----- 0.212 ----- 0.091 RESID 89 (S): -0.762 -0.074 ----- 1.448 0.833 0.498 RESID 90 (L): 2.031 -0.314 ----- 1.124 -0.800 0.160 RESID 91 (S): 0.153 ----- ----- -0.216 -0.936 0.249 RESID 92 (T): 2.532 0.040 ----- -0.034 -0.177 0.177 RESID 93 (K): -1.130 0.035 ----- 1.580 1.715 0.738 RESID 94 (T): -2.175 -0.165 ----- 0.681 0.106 0.656 RESID 95 (S): 0.854 0.192 ----- -0.028 0.059 0.022 RESID 96 (S): 2.897 0.182 ----- 0.400 -0.439 1.267 RESID 97 (I): -0.632 0.024 ----- 0.854 0.881 0.029 RESID 98 (A): 0.161 0.014 ----- 0.803 0.154 0.146 RESID 99 (S): 0.679 0.115 ----- -0.090 0.204 1.035 RESID 100 (A): -1.150 0.266 ----- 0.093 0.114 0.401 RESID 101 (M): 2.190 0.007 ----- 1.435 1.786 0.922 RESID 102 (S): 1.193 0.121 ----- 1.848 -0.622 0.625 RESID 103 (N): -0.473 -0.183 ----- 0.958 -0.450 -0.037 RESID 104 (A): -0.606 0.157 ----- -0.143 -0.193 -0.084 RESID 105 (F): 1.613 -0.301 ----- 5.969 0.009 0.449 RESID 106 (L): 3.601 -0.421 ----- 2.745 -0.406 0.788 RESID 107 (Q): -2.811 -0.147 ----- -0.017 1.013 0.319 RESID 108 (T): -1.310 0.168 ----- -0.669 1.104 0.712 RESID 109 (T): -1.140 0.222 ----- 0.546 0.524 1.492 RESID 110 (G): -1.037 ----- ----- 0.450 ----- 0.727 RESID 111 (V): -0.416 -0.184 ----- 0.358 1.117 0.429 RESID 112 (V): 1.542 -1.391 ----- 4.119 -1.627 0.568 RESID 113 (N): ----- -0.324 ----- -1.877 -2.125 ----- RESID 114 (Q): -4.650 -0.389 ----- -0.667 -0.394 -0.539 RESID 115 (P): ----- 0.000 ----- 0.677 0.144 ----- RESID 116 (F): -0.668 0.004 ----- 0.243 0.609 -0.842 RESID 117 (I): 0.209 0.202 ----- 0.610 0.655 -0.109 RESID 118 (N): 0.800 -0.173 ----- 0.046 -0.307 0.533 RESID 119 (E): -0.242 -0.051 ----- 0.587 0.478 -0.318 RESID 120 (I): -0.803 0.078 ----- -0.978 -0.850 -0.278 RESID 121 (T): -1.062 -0.140 ----- 0.687 0.201 0.799 RESID 122 (Q): 1.010 0.107 ----- 0.546 -0.228 0.324 RESID 123 (L): 0.436 0.495 ----- -0.016 1.565 -0.280 RESID 124 (V): -0.260 -0.133 ----- 0.623 0.155 0.161 RESID 125 (S): -2.410 -0.086 ----- 0.640 -0.063 0.305 RESID 126 (M): -0.816 -0.113 ----- 0.985 0.272 0.385 RESID 127 (F): 0.918 0.294 ----- 0.680 1.049 0.204 RESID 128 (A): 0.362 0.197 ----- -0.716 1.624 0.532 RESID 129 (Q): -2.397 0.054 ----- -0.600 0.635 -0.512 RESID 130 (A): 2.698 -0.327 ----- 2.672 -0.879 0.189 RESID 131 (G): -1.408 ----- ----- 1.162 ----- 0.433 RESID 132 (M): -2.988 0.088 ----- 1.305 2.230 0.153 RESID 133 (N): -1.710 0.049 ----- 0.319 1.183 0.574 RESID 134 (D): -5.188 -0.237 ----- 1.050 0.619 0.119 RESID 135 (V): -2.468 -0.054 ----- -1.011 0.024 -0.243 RESID 136 (S): 3.460 0.033 ----- -0.408 0.873 0.124 DATA CS_STAT_INFO N RMS: 2.057 ppm Count: 124 Average Difference: 0.306 +/- 2.042 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 139 Average Difference: -0.009 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 133 Average Difference: -0.400 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 122 Average Difference: -0.236 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 124 Average Difference: -0.156 +/- 0.437 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.767 0.504 RESID 4 (N): N 124.122 124.122 118.442 5.680 RESID 4 (N): CA 54.827 54.827 53.037 1.790 RESID 4 (N): H 7.979 7.979 8.690 -0.711 RESID 6 (H): HA 4.692 4.692 4.410 0.282 RESID 6 (H): CA 56.068 56.068 55.816 0.252 RESID 6 (H): CB 31.102 31.102 29.780 1.322 RESID 7 (T): N 115.462 115.462 121.237 -5.775 RESID 7 (T): HA 4.312 4.312 4.054 0.258 RESID 7 (T): CA 62.316 62.316 62.824 -0.508 RESID 7 (T): CB 69.849 69.849 69.242 0.607 RESID 7 (T): H 8.132 8.132 8.414 -0.282 RESID 8 (T): N 115.752 115.752 121.910 -6.158 RESID 8 (T): HA 4.164 4.164 3.707 0.457 RESID 8 (T): CA 58.419 58.419 58.939 -0.520 RESID 8 (T): CB 69.385 69.385 69.425 -0.040 RESID 8 (T): H 7.981 7.981 7.578 0.403 RESID 9 (P): HA 3.952 3.952 3.712 0.240 RESID 9 (P): CA 63.035 63.035 63.203 -0.168 RESID 9 (P): CB 30.659 30.659 30.320 0.339 RESID 10 (W): N 111.703 111.703 115.330 -3.627 RESID 10 (W): HA 4.896 4.896 4.723 0.173 RESID 10 (W): CA 54.469 54.469 55.645 -1.176 RESID 10 (W): CB 31.246 31.246 28.715 2.531 RESID 10 (W): H 6.710 6.710 6.925 -0.215 RESID 11 (T): N 106.459 106.459 112.950 -6.491 RESID 11 (T): HA 3.893 3.893 3.998 -0.105 RESID 11 (T): CA 64.050 64.050 64.231 -0.181 RESID 11 (T): CB 69.312 69.312 68.920 0.392 RESID 11 (T): H 7.197 7.197 7.524 -0.327 RESID 12 (N): N 116.465 116.465 119.301 -2.836 RESID 12 (N): HA 5.108 5.108 5.135 -0.027 RESID 12 (N): CA 51.325 51.325 50.986 0.339 RESID 12 (N): CB 40.629 40.629 40.262 0.367 RESID 12 (N): H 7.285 7.285 7.442 -0.157 RESID 13 (P): HA 4.199 4.199 4.299 -0.100 RESID 13 (P): CA 65.511 65.511 65.800 -0.289 RESID 13 (P): CB 32.552 32.552 32.137 0.415 RESID 14 (G): N 109.155 109.155 105.807 3.348 RESID 14 (G): CA 47.154 47.154 47.138 0.016 RESID 14 (G): H 8.364 8.364 8.834 -0.470 RESID 15 (L): N 124.654 124.654 123.299 1.355 RESID 15 (L): HA 4.337 4.337 4.061 0.276 RESID 15 (L): CA 57.547 57.547 57.156 0.391 RESID 15 (L): CB 41.670 41.670 41.722 -0.053 RESID 15 (L): H 7.910 7.910 7.298 0.612 RESID 16 (A): N 121.271 121.271 122.596 -1.325 RESID 16 (A): HA 4.004 4.004 4.227 -0.223 RESID 16 (A): CA 56.430 56.430 55.338 1.092 RESID 16 (A): CB 19.453 19.453 18.361 1.092 RESID 16 (A): H 8.440 8.440 8.756 -0.316 RESID 17 (E): N 117.125 117.125 119.457 -2.332 RESID 17 (E): HA 3.961 3.961 4.014 -0.053 RESID 17 (E): CA 59.613 59.613 59.756 -0.143 RESID 17 (E): CB 30.002 30.002 29.825 0.177 RESID 17 (E): H 7.971 7.971 8.222 -0.251 RESID 18 (N): N 118.526 118.526 118.362 0.164 RESID 18 (N): HA 4.543 4.543 4.523 0.020 RESID 18 (N): CA 56.296 56.296 56.958 -0.662 RESID 18 (N): CB 38.322 38.322 38.702 -0.380 RESID 18 (N): H 8.071 8.071 8.242 -0.171 RESID 19 (F): N 122.197 122.197 123.428 -1.231 RESID 19 (F): HA 3.875 3.875 4.185 -0.310 RESID 19 (F): CA 62.300 62.300 62.011 0.289 RESID 19 (F): CB 39.499 39.499 39.164 0.335 RESID 19 (F): H 9.658 9.658 9.039 0.619 RESID 20 (M): N 118.488 118.488 118.059 0.429 RESID 20 (M): HA 4.432 4.432 3.838 0.594 RESID 20 (M): CA 57.732 57.732 57.655 0.077 RESID 20 (M): CB 31.999 31.999 31.351 0.648 RESID 20 (M): H 8.874 8.874 8.528 0.346 RESID 21 (N): N 118.434 118.434 118.724 -0.290 RESID 21 (N): HA 4.539 4.539 4.478 0.061 RESID 21 (N): CA 56.268 56.268 56.176 0.092 RESID 21 (N): CB 37.986 37.986 38.831 -0.845 RESID 21 (N): H 8.468 8.468 8.532 -0.064 RESID 22 (S): N 116.181 116.181 116.315 -0.134 RESID 22 (S): HA 4.193 4.193 4.211 -0.018 RESID 22 (S): CA 62.195 62.195 61.920 0.274 RESID 22 (S): CB 62.997 62.997 63.133 -0.136 RESID 22 (S): H 7.936 7.936 8.355 -0.419 RESID 23 (F): N 125.045 125.045 124.456 0.589 RESID 23 (F): HA 4.014 4.014 4.103 -0.089 RESID 23 (F): CA 60.463 60.463 61.319 -0.856 RESID 23 (F): CB 38.969 38.969 39.038 -0.069 RESID 23 (F): H 9.054 9.054 8.216 0.838 RESID 24 (M): N 117.336 117.336 117.052 0.284 RESID 24 (M): HA 4.029 4.029 3.738 0.291 RESID 24 (M): CA 56.117 56.117 59.269 -3.152 RESID 24 (M): CB 30.378 30.378 31.852 -1.474 RESID 24 (M): H 8.314 8.314 8.600 -0.286 RESID 25 (Q): N 120.286 120.286 118.431 1.855 RESID 25 (Q): HA 3.982 3.982 4.089 -0.107 RESID 25 (Q): CA 59.206 59.206 58.304 0.902 RESID 25 (Q): CB 28.304 28.304 28.144 0.160 RESID 25 (Q): H 8.044 8.044 7.903 0.141 RESID 26 (G): N 107.817 107.817 106.791 1.026 RESID 26 (G): CA 47.018 47.018 46.099 0.919 RESID 26 (G): H 8.101 8.101 7.965 0.136 RESID 27 (L): N 122.926 122.926 122.785 0.141 RESID 27 (L): HA 3.786 3.786 3.986 -0.200 RESID 27 (L): CA 57.394 57.394 56.481 0.913 RESID 27 (L): CB 42.108 42.108 41.364 0.744 RESID 27 (L): H 8.391 8.391 8.169 0.222 RESID 28 (S): N 109.497 109.497 112.775 -3.278 RESID 28 (S): HA 4.150 4.150 4.235 -0.085 RESID 28 (S): CA 61.223 61.223 60.403 0.820 RESID 28 (S): CB 63.390 63.390 62.748 0.642 RESID 28 (S): H 7.519 7.519 7.777 -0.258 RESID 29 (S): N 114.590 114.590 115.323 -0.733 RESID 29 (S): HA 4.739 4.739 4.482 0.257 RESID 29 (S): CA 58.035 58.035 58.570 -0.535 RESID 29 (S): CB 64.626 64.626 64.137 0.489 RESID 29 (S): H 7.451 7.451 7.464 -0.013 RESID 30 (M): N 122.408 122.408 122.140 0.268 RESID 30 (M): HA 4.946 4.946 4.860 0.086 RESID 30 (M): CA 53.633 53.633 52.997 0.636 RESID 30 (M): CB 32.300 32.300 32.927 -0.627 RESID 30 (M): H 7.659 7.659 7.572 0.087 RESID 31 (P): HA 4.668 4.668 4.570 0.098 RESID 31 (P): CA 62.950 62.950 63.070 -0.120 RESID 31 (P): CB 32.812 32.812 32.565 0.247 RESID 32 (G): N 106.245 106.245 108.290 -2.045 RESID 32 (G): CA 45.791 45.791 44.648 1.143 RESID 32 (G): H 8.407 8.407 8.728 -0.321 RESID 33 (F): N 116.330 116.330 123.010 -6.680 RESID 33 (F): HA 5.157 5.157 4.819 0.338 RESID 33 (F): CA 56.933 56.933 57.888 -0.955 RESID 33 (F): CB 42.112 42.112 40.802 1.310 RESID 33 (F): H 7.865 7.865 7.624 0.241 RESID 34 (T): N 113.680 113.680 111.758 1.922 RESID 34 (T): HA 4.544 4.544 4.616 -0.072 RESID 34 (T): CA 60.409 60.409 59.504 0.905 RESID 34 (T): CB 70.714 70.714 71.732 -1.018 RESID 34 (T): H 8.895 8.895 8.199 0.696 RESID 35 (A): N 123.074 123.074 124.716 -1.642 RESID 35 (A): HA 4.085 4.085 4.038 0.047 RESID 35 (A): CA 55.897 55.897 55.476 0.421 RESID 35 (A): CB 18.168 18.168 18.187 -0.019 RESID 35 (A): H 8.880 8.880 8.859 0.021 RESID 36 (S): N 112.915 112.915 112.552 0.363 RESID 36 (S): HA 4.273 4.273 4.184 0.089 RESID 36 (S): CA 61.473 61.473 61.050 0.423 RESID 36 (S): CB 62.441 62.441 62.891 -0.450 RESID 36 (S): H 8.413 8.413 8.677 -0.264 RESID 37 (Q): N 121.627 121.627 119.539 2.088 RESID 37 (Q): HA 4.276 4.276 4.403 -0.127 RESID 37 (Q): CA 58.708 58.708 58.007 0.701 RESID 37 (Q): CB 29.193 29.193 29.880 -0.687 RESID 37 (Q): H 7.639 7.639 7.714 -0.075 RESID 38 (L): N 119.757 119.757 121.347 -1.590 RESID 38 (L): HA 3.827 3.827 3.950 -0.123 RESID 38 (L): CA 57.999 57.999 57.555 0.444 RESID 38 (L): CB 41.026 41.026 41.454 -0.428 RESID 38 (L): H 8.351 8.351 8.809 -0.458 RESID 39 (D): N 122.097 122.097 120.093 2.004 RESID 39 (D): HA 4.436 4.436 4.300 0.136 RESID 39 (D): CA 57.780 57.780 58.099 -0.319 RESID 39 (D): CB 40.372 40.372 40.813 -0.441 RESID 39 (D): H 7.962 7.962 8.509 -0.547 RESID 40 (D): N 122.033 122.033 119.118 2.915 RESID 40 (D): HA 4.490 4.490 4.581 -0.091 RESID 40 (D): CA 57.890 57.890 56.307 1.583 RESID 40 (D): CB 40.260 40.260 41.232 -0.972 RESID 40 (D): H 8.052 8.052 7.610 0.442 RESID 41 (M): N 121.130 121.130 119.239 1.891 RESID 41 (M): HA 4.191 4.191 4.105 0.086 RESID 41 (M): CA 57.798 57.798 57.925 -0.127 RESID 41 (M): CB 31.529 31.529 31.397 0.132 RESID 41 (M): H 8.708 8.708 7.889 0.819 RESID 42 (S): N 116.303 116.303 114.275 2.028 RESID 42 (S): HA 4.301 4.301 4.281 0.020 RESID 42 (S): CA 62.145 62.145 61.752 0.393 RESID 42 (S): CB 62.835 62.835 62.613 0.222 RESID 42 (S): H 8.364 8.364 8.539 -0.175 RESID 43 (T): N 119.136 119.136 119.502 -0.366 RESID 43 (T): HA 4.051 4.051 4.052 -0.001 RESID 43 (T): CA 66.673 66.673 66.784 -0.111 RESID 43 (T): CB 68.635 68.635 68.787 -0.152 RESID 43 (T): H 7.944 7.944 7.347 0.597 RESID 44 (I): N 122.789 122.789 122.045 0.744 RESID 44 (I): HA 3.948 3.948 3.643 0.305 RESID 44 (I): CA 64.647 64.647 65.485 -0.838 RESID 44 (I): CB 38.047 38.047 37.584 0.463 RESID 44 (I): H 7.856 7.856 8.432 -0.576 RESID 45 (A): N 124.903 124.903 121.178 3.725 RESID 45 (A): HA 4.134 4.134 4.127 0.007 RESID 45 (A): CA 56.079 56.079 54.976 1.103 RESID 45 (A): CB 18.978 18.978 18.494 0.484 RESID 45 (A): H 8.868 8.868 8.428 0.440 RESID 46 (Q): N 116.435 116.435 116.453 -0.018 RESID 46 (Q): HA 4.064 4.064 4.136 -0.072 RESID 46 (Q): CA 58.973 58.973 58.198 0.775 RESID 46 (Q): CB 28.320 28.320 28.900 -0.580 RESID 46 (Q): H 8.253 8.253 7.825 0.428 RESID 47 (S): N 116.211 116.211 115.819 0.392 RESID 47 (S): HA 4.249 4.249 4.656 -0.407 RESID 47 (S): CA 61.766 61.766 59.944 1.822 RESID 47 (S): CB 62.874 62.874 63.950 -1.076 RESID 47 (S): H 8.242 8.242 8.313 -0.071 RESID 48 (M): N 122.179 122.179 121.414 0.765 RESID 48 (M): HA 4.109 4.109 4.120 -0.011 RESID 48 (M): CA 57.695 57.695 57.304 0.391 RESID 48 (M): CB 31.370 31.370 31.994 -0.623 RESID 48 (M): H 8.198 8.198 8.357 -0.159 RESID 49 (V): N 118.918 118.918 117.555 1.363 RESID 49 (V): HA 3.279 3.279 3.616 -0.337 RESID 49 (V): CA 67.937 67.937 67.002 0.935 RESID 49 (V): CB 31.553 31.553 30.992 0.561 RESID 49 (V): H 7.791 7.791 8.077 -0.286 RESID 50 (Q): N 118.407 118.407 118.082 0.325 RESID 50 (Q): HA 4.092 4.092 3.900 0.192 RESID 50 (Q): CA 59.126 59.126 59.235 -0.109 RESID 50 (Q): CB 28.203 28.203 28.341 -0.138 RESID 50 (Q): H 8.206 8.206 7.691 0.515 RESID 51 (S): N 117.680 117.680 115.758 1.922 RESID 51 (S): HA 4.209 4.209 4.177 0.032 RESID 51 (S): CA 62.766 62.766 61.815 0.951 RESID 51 (S): CB 63.014 63.014 62.651 0.363 RESID 51 (S): H 8.394 8.394 7.979 0.415 RESID 52 (I): N 123.233 123.233 122.867 0.366 RESID 52 (I): HA 3.563 3.563 3.797 -0.234 RESID 52 (I): CA 64.881 64.881 64.285 0.596 RESID 52 (I): CB 37.871 37.871 37.448 0.423 RESID 52 (I): H 8.135 8.135 7.167 0.968 RESID 53 (Q): N 119.911 119.911 119.930 -0.019 RESID 53 (Q): HA 3.925 3.925 4.038 -0.113 RESID 53 (Q): CA 59.571 59.571 58.741 0.830 RESID 53 (Q): CB 27.933 27.933 28.203 -0.270 RESID 53 (Q): H 8.600 8.600 8.172 0.428 RESID 54 (S): N 115.414 115.414 114.750 0.664 RESID 54 (S): HA 4.308 4.308 4.332 -0.024 RESID 54 (S): CA 61.468 61.468 61.016 0.452 RESID 54 (S): CB 62.950 62.950 63.371 -0.421 RESID 54 (S): H 8.304 8.304 7.882 0.422 RESID 55 (L): N 121.576 121.576 123.991 -2.415 RESID 55 (L): HA 4.065 4.065 4.049 0.016 RESID 55 (L): CA 57.713 57.713 57.685 0.028 RESID 55 (L): CB 42.353 42.353 41.686 0.667 RESID 55 (L): H 7.881 7.881 7.771 0.110 RESID 56 (A): N 121.244 121.244 118.507 2.737 RESID 56 (A): HA 4.232 4.232 4.197 0.035 RESID 56 (A): CA 54.401 54.401 53.844 0.557 RESID 56 (A): CB 18.262 18.262 18.498 -0.236 RESID 56 (A): H 8.007 8.007 8.088 -0.081 RESID 57 (A): N 121.370 121.370 121.159 0.211 RESID 57 (A): HA 4.213 4.213 4.150 0.063 RESID 57 (A): CA 54.516 54.516 53.640 0.876 RESID 57 (A): CB 18.540 18.540 19.897 -1.357 RESID 57 (A): H 8.026 8.026 7.523 0.503 RESID 58 (Q): N 114.464 114.464 117.986 -3.522 RESID 58 (Q): HA 4.344 4.344 4.376 -0.032 RESID 58 (Q): CA 56.027 56.027 56.882 -0.855 RESID 58 (Q): CB 29.687 29.687 29.749 -0.062 RESID 58 (Q): H 7.759 7.759 8.617 -0.858 RESID 59 (G): N 108.318 108.318 107.875 0.443 RESID 59 (G): CA 46.136 46.136 44.967 1.169 RESID 59 (G): H 7.905 7.905 7.887 0.018 RESID 60 (R): N 118.325 118.325 119.768 -1.443 RESID 60 (R): HA 4.526 4.526 4.468 0.058 RESID 60 (R): CA 55.728 55.728 55.672 0.056 RESID 60 (R): CB 31.690 31.690 32.920 -1.230 RESID 60 (R): H 8.097 8.097 8.229 -0.132 RESID 61 (T): N 116.640 116.640 121.740 -5.100 RESID 61 (T): HA 4.782 4.782 4.470 0.312 RESID 61 (T): CA 63.339 63.339 62.295 1.044 RESID 61 (T): CB 68.819 68.819 68.688 0.131 RESID 61 (T): H 8.038 8.038 8.475 -0.437 RESID 62 (S): N 119.882 119.882 122.766 -2.884 RESID 62 (S): HA 4.899 4.899 4.717 0.182 RESID 62 (S): CA 56.263 56.263 56.681 -0.418 RESID 62 (S): CB 63.827 63.827 63.629 0.198 RESID 62 (S): H 7.792 7.792 8.011 -0.219 RESID 63 (P): HA 4.299 4.299 4.268 0.031 RESID 63 (P): CA 65.816 65.816 65.417 0.399 RESID 63 (P): CB 32.217 32.217 31.857 0.360 RESID 64 (N): HA 4.547 4.547 4.573 -0.026 RESID 64 (N): CA 56.195 56.195 55.757 0.438 RESID 64 (N): CB 38.070 38.070 37.859 0.210 RESID 65 (K): N 121.063 121.063 119.757 1.306 RESID 65 (K): HA 4.182 4.182 4.101 0.081 RESID 65 (K): CA 58.552 58.552 58.473 0.079 RESID 65 (K): CB 32.707 32.707 32.083 0.624 RESID 65 (K): H 7.762 7.762 7.930 -0.168 RESID 66 (L): N 119.082 119.082 117.386 1.696 RESID 66 (L): HA 4.063 4.063 4.258 -0.195 RESID 66 (L): CA 57.998 57.998 57.755 0.243 RESID 66 (L): CB 41.461 41.461 40.995 0.466 RESID 66 (L): H 7.934 7.934 7.782 0.152 RESID 67 (Q): N 119.220 119.220 114.953 4.267 RESID 67 (Q): HA 4.207 4.207 4.580 -0.373 RESID 67 (Q): CA 59.087 59.087 56.886 2.201 RESID 67 (Q): CB 28.215 28.215 28.951 -0.736 RESID 67 (Q): H 8.201 8.201 7.636 0.565 RESID 68 (A): N 121.749 121.749 122.054 -0.305 RESID 68 (A): HA 4.179 4.179 4.373 -0.194 RESID 68 (A): CA 55.275 55.275 54.291 0.984 RESID 68 (A): CB 18.105 18.105 20.427 -2.322 RESID 68 (A): H 7.739 7.739 7.781 -0.042 RESID 69 (L): N 120.591 120.591 118.966 1.625 RESID 69 (L): HA 3.995 3.995 3.894 0.101 RESID 69 (L): CA 57.974 57.974 57.473 0.501 RESID 69 (L): CB 41.338 41.338 41.155 0.183 RESID 69 (L): H 7.888 7.888 8.709 -0.821 RESID 70 (N): N 119.586 119.586 118.121 1.465 RESID 70 (N): HA 4.531 4.531 5.349 -0.818 RESID 70 (N): CA 57.020 57.020 56.332 0.688 RESID 70 (N): CB 38.848 38.848 38.325 0.523 RESID 70 (N): H 8.356 8.356 8.155 0.201 RESID 71 (M): N 117.354 117.354 118.738 -1.384 RESID 71 (M): HA 4.271 4.271 4.601 -0.330 RESID 71 (M): CA 59.088 59.088 58.120 0.968 RESID 71 (M): CB 32.746 32.746 32.677 0.069 RESID 71 (M): H 8.207 8.207 7.589 0.618 RESID 72 (A): N 123.354 123.354 123.934 -0.580 RESID 72 (A): HA 4.074 4.074 4.013 0.061 RESID 72 (A): CA 55.127 55.127 55.267 -0.140 RESID 72 (A): CB 18.157 18.157 18.086 0.071 RESID 72 (A): H 8.075 8.075 7.661 0.414 RESID 73 (F): N 120.968 120.968 116.610 4.358 RESID 73 (F): HA 4.518 4.518 4.257 0.261 RESID 73 (F): CA 59.432 59.432 59.196 0.236 RESID 73 (F): CB 39.597 39.597 37.928 1.669 RESID 73 (F): H 8.546 8.546 8.063 0.483 RESID 74 (A): N 119.865 119.865 122.822 -2.957 RESID 74 (A): HA 3.741 3.741 3.525 0.216 RESID 74 (A): CA 55.394 55.394 54.550 0.844 RESID 74 (A): CB 20.409 20.409 17.915 2.494 RESID 74 (A): H 8.593 8.593 7.436 1.157 RESID 75 (S): N 112.870 112.870 114.114 -1.244 RESID 75 (S): HA 3.581 3.581 4.061 -0.480 RESID 75 (S): CA 61.879 61.879 60.957 0.922 RESID 75 (S): CB 62.010 62.010 62.042 -0.032 RESID 75 (S): H 8.501 8.501 8.281 0.220 RESID 76 (S): N 118.492 118.492 118.037 0.455 RESID 76 (S): HA 4.301 4.301 4.347 -0.046 RESID 76 (S): CA 62.748 62.748 61.309 1.439 RESID 76 (S): CB 63.013 63.013 62.987 0.026 RESID 76 (S): H 8.152 8.152 7.412 0.740 RESID 77 (M): N 120.358 120.358 121.284 -0.926 RESID 77 (M): HA 3.999 3.999 4.313 -0.314 RESID 77 (M): CA 60.024 60.024 58.861 1.163 RESID 77 (M): CB 34.657 34.657 32.546 2.111 RESID 77 (M): H 8.130 8.130 8.242 -0.112 RESID 78 (A): N 121.547 121.547 122.476 -0.929 RESID 78 (A): HA 3.926 3.926 4.015 -0.089 RESID 78 (A): CA 55.596 55.596 55.796 -0.200 RESID 78 (A): CB 20.399 20.399 17.916 2.483 RESID 78 (A): H 8.534 8.534 8.533 0.001 RESID 79 (E): N 116.654 116.654 117.254 -0.600 RESID 79 (E): HA 3.980 3.980 4.132 -0.152 RESID 79 (E): CA 59.402 59.402 58.726 0.676 RESID 79 (E): CB 29.823 29.823 29.790 0.033 RESID 79 (E): H 7.557 7.557 7.692 -0.135 RESID 80 (I): N 118.293 118.293 118.199 0.094 RESID 80 (I): HA 3.958 3.958 3.918 0.040 RESID 80 (I): CA 63.785 63.785 64.211 -0.426 RESID 80 (I): CB 38.307 38.307 38.321 -0.014 RESID 80 (I): H 7.239 7.239 7.248 -0.009 RESID 81 (A): N 121.511 121.511 122.603 -1.092 RESID 81 (A): HA 3.960 3.960 4.036 -0.076 RESID 81 (A): CA 54.738 54.738 55.025 -0.287 RESID 81 (A): CB 17.957 17.957 18.453 -0.496 RESID 81 (A): H 8.595 8.595 8.777 -0.182 RESID 82 (A): N 116.183 116.183 118.453 -2.270 RESID 82 (A): HA 4.288 4.288 4.359 -0.071 RESID 82 (A): CA 52.601 52.601 51.770 0.831 RESID 82 (A): CB 19.394 19.394 18.538 0.856 RESID 82 (A): H 8.001 8.001 8.121 -0.120 RESID 83 (S): N 113.212 113.212 115.340 -2.128 RESID 83 (S): HA 4.319 4.319 4.353 -0.034 RESID 83 (S): CA 59.243 59.243 57.368 1.875 RESID 83 (S): CB 63.971 63.971 63.533 0.438 RESID 83 (S): H 7.391 7.391 7.438 -0.047 RESID 84 (E): N 123.385 123.385 126.498 -3.113 RESID 84 (E): HA 4.431 4.431 4.323 0.108 RESID 84 (E): CA 56.656 56.656 55.890 0.766 RESID 84 (E): CB 30.576 30.576 29.887 0.689 RESID 84 (E): H 8.421 8.421 8.337 0.084 RESID 85 (E): N 121.674 121.674 125.538 -3.864 RESID 85 (E): HA 4.274 4.274 4.589 -0.315 RESID 85 (E): CA 57.127 57.127 54.288 2.839 RESID 85 (E): CB 30.191 30.191 33.409 -3.218 RESID 85 (E): H 8.407 8.407 7.925 0.482 RESID 86 (G): N 110.617 110.617 108.386 2.231 RESID 86 (G): CA 45.724 45.724 45.826 -0.102 RESID 86 (G): H 8.564 8.564 8.790 -0.226 RESID 87 (G): N 108.562 108.562 109.023 -0.461 RESID 87 (G): CA 45.466 45.466 45.226 0.240 RESID 87 (G): H 8.257 8.257 8.123 0.134 RESID 88 (G): N 107.890 107.890 108.221 -0.331 RESID 88 (G): CA 44.884 44.884 44.694 0.190 RESID 88 (G): H 8.100 8.100 7.493 0.607 RESID 89 (S): N 115.889 115.889 114.956 0.933 RESID 89 (S): HA 4.594 4.594 4.582 0.012 RESID 89 (S): CA 57.382 57.382 56.744 0.638 RESID 89 (S): CB 65.271 65.271 65.309 -0.038 RESID 89 (S): H 8.474 8.474 8.403 0.071 RESID 90 (L): N 124.688 124.688 122.856 1.832 RESID 90 (L): HA 4.124 4.124 4.221 -0.097 RESID 90 (L): CA 58.560 58.560 56.852 1.708 RESID 90 (L): CB 41.418 41.418 41.784 -0.366 RESID 90 (L): H 8.867 8.867 8.570 0.297 RESID 91 (S): N 114.045 114.045 114.334 -0.289 RESID 91 (S): CA 61.331 61.331 61.689 -0.358 RESID 91 (S): CB 62.080 62.080 62.924 -0.844 RESID 91 (S): H 8.501 8.501 8.102 0.399 RESID 92 (T): N 121.036 121.036 117.278 3.758 RESID 92 (T): HA 4.006 4.006 4.146 -0.140 RESID 92 (T): CA 66.537 66.537 65.756 0.781 RESID 92 (T): CB 68.326 68.326 68.552 -0.226 RESID 92 (T): H 7.818 7.818 7.571 0.247 RESID 93 (K): N 120.426 120.426 121.567 -1.141 RESID 93 (K): HA 3.789 3.789 4.055 -0.266 RESID 93 (K): CA 61.114 61.114 59.052 2.062 RESID 93 (K): CB 33.469 33.469 31.741 1.728 RESID 93 (K): H 8.146 8.146 7.285 0.861 RESID 94 (T): N 111.775 111.775 112.250 -0.475 RESID 94 (T): HA 3.933 3.933 4.128 -0.195 RESID 94 (T): CA 67.228 67.228 65.997 1.231 RESID 94 (T): CB 68.083 68.083 68.362 -0.279 RESID 94 (T): H 8.881 8.881 8.077 0.804 RESID 95 (S): N 119.066 119.066 119.008 0.058 RESID 95 (S): HA 4.397 4.397 4.120 0.277 RESID 95 (S): CA 62.060 62.060 62.466 -0.406 RESID 95 (S): CB 62.693 62.693 63.086 -0.393 RESID 95 (S): H 8.134 8.134 7.710 0.424 RESID 96 (S): N 121.588 121.588 118.195 3.393 RESID 96 (S): HA 4.462 4.462 4.321 0.141 RESID 96 (S): CA 62.623 62.623 61.452 1.171 RESID 96 (S): CB 62.866 62.866 62.856 0.010 RESID 96 (S): H 8.642 8.642 8.393 0.249 RESID 97 (I): N 122.467 122.467 123.661 -1.194 RESID 97 (I): HA 3.797 3.797 3.786 0.011 RESID 97 (I): CA 66.834 66.834 65.707 1.127 RESID 97 (I): CB 38.715 38.715 37.681 1.034 RESID 97 (I): H 8.482 8.482 7.921 0.561 RESID 98 (A): N 122.100 122.100 122.603 -0.503 RESID 98 (A): HA 4.054 4.054 3.998 0.056 RESID 98 (A): CA 56.228 56.228 55.506 0.722 RESID 98 (A): CB 18.417 18.417 18.165 0.252 RESID 98 (A): H 8.437 8.437 8.408 0.029 RESID 99 (S): N 115.737 115.737 114.988 0.749 RESID 99 (S): HA 4.366 4.366 4.178 0.188 RESID 99 (S): CA 62.029 62.029 61.419 0.610 RESID 99 (S): CB 63.230 63.230 63.223 0.007 RESID 99 (S): H 8.658 8.658 7.947 0.711 RESID 100 (A): N 124.292 124.292 125.366 -1.074 RESID 100 (A): HA 4.245 4.245 3.939 0.306 RESID 100 (A): CA 55.391 55.391 55.277 0.114 RESID 100 (A): CB 18.492 18.492 18.134 0.358 RESID 100 (A): H 8.976 8.976 8.453 0.523 RESID 101 (M): N 119.143 119.143 117.646 1.497 RESID 101 (M): HA 4.054 4.054 4.194 -0.140 RESID 101 (M): CA 61.026 61.026 59.876 1.150 RESID 101 (M): CB 34.483 34.483 32.840 1.643 RESID 101 (M): H 9.063 9.063 8.352 0.711 RESID 102 (S): N 116.778 116.778 115.553 1.225 RESID 102 (S): HA 4.363 4.363 4.198 0.165 RESID 102 (S): CA 63.348 63.348 62.471 0.877 RESID 102 (S): CB 62.593 62.593 63.265 -0.672 RESID 102 (S): H 8.693 8.693 8.353 0.340 RESID 103 (N): N 117.982 117.982 119.576 -1.594 RESID 103 (N): HA 4.464 4.464 4.485 -0.021 RESID 103 (N): CA 56.662 56.662 56.052 0.610 RESID 103 (N): CB 38.517 38.517 38.632 -0.115 RESID 103 (N): H 8.108 8.108 8.502 -0.394 RESID 104 (A): N 122.272 122.272 122.697 -0.425 RESID 104 (A): HA 4.240 4.240 4.060 0.180 RESID 104 (A): CA 54.843 54.843 55.215 -0.372 RESID 104 (A): CB 18.233 18.233 18.571 -0.338 RESID 104 (A): H 7.892 7.892 8.030 -0.138 RESID 105 (F): N 119.096 119.096 118.754 0.342 RESID 105 (F): HA 4.400 4.400 4.671 -0.271 RESID 105 (F): CA 63.843 63.843 59.728 4.115 RESID 105 (F): CB 39.487 39.487 39.764 -0.277 RESID 105 (F): H 8.580 8.580 8.237 0.343 RESID 106 (L): N 121.540 121.540 118.614 2.926 RESID 106 (L): HA 3.736 3.736 3.943 -0.207 RESID 106 (L): CA 59.156 59.156 57.951 1.205 RESID 106 (L): CB 41.335 41.335 41.553 -0.218 RESID 106 (L): H 8.226 8.226 8.135 0.091 RESID 107 (Q): N 114.603 114.603 117.393 -2.790 RESID 107 (Q): HA 4.190 4.190 4.256 -0.066 RESID 107 (Q): CA 57.418 57.418 57.763 -0.345 RESID 107 (Q): CB 29.491 29.491 28.751 0.740 RESID 107 (Q): H 8.132 8.132 7.734 0.398 RESID 108 (T): N 108.290 108.290 111.885 -3.595 RESID 108 (T): HA 4.518 4.518 4.264 0.254 RESID 108 (T): CA 62.483 62.483 64.520 -2.038 RESID 108 (T): CB 70.390 70.390 68.958 1.432 RESID 108 (T): H 7.726 7.726 7.495 0.231 RESID 109 (T): N 113.407 113.407 112.834 0.573 RESID 109 (T): HA 4.586 4.586 4.340 0.246 RESID 109 (T): CA 62.325 62.325 61.809 0.517 RESID 109 (T): CB 70.696 70.696 70.230 0.466 RESID 109 (T): H 8.907 8.907 7.634 1.273 RESID 110 (G): N 109.267 109.267 110.664 -1.397 RESID 110 (G): CA 45.568 45.568 45.303 0.265 RESID 110 (G): H 8.361 8.361 8.306 0.055 RESID 111 (V): N 119.375 119.375 122.249 -2.874 RESID 111 (V): HA 4.255 4.255 4.372 -0.117 RESID 111 (V): CA 60.882 60.882 61.053 -0.171 RESID 111 (V): CB 35.436 35.436 34.458 0.978 RESID 111 (V): H 7.784 7.784 7.752 0.032 RESID 112 (V): N 125.327 125.327 124.754 0.573 RESID 112 (V): HA 3.212 3.212 4.523 -1.311 RESID 112 (V): CA 64.479 64.479 60.633 3.846 RESID 112 (V): CB 32.696 32.696 33.121 -0.425 RESID 112 (V): H 8.747 8.747 8.198 0.549 RESID 113 (N): HA 4.502 4.502 4.875 -0.373 RESID 113 (N): CA 50.193 50.193 52.682 -2.489 RESID 113 (N): CB 37.122 37.122 39.580 -2.458 RESID 114 (Q): N 124.067 124.067 125.616 -1.549 RESID 114 (Q): HA 3.937 3.937 4.387 -0.450 RESID 114 (Q): CA 59.418 59.418 60.529 -1.111 RESID 114 (Q): CB 26.547 26.547 27.512 -0.966 RESID 114 (Q): H 8.394 8.394 8.968 -0.574 RESID 115 (P): HA 4.250 4.250 4.260 -0.010 RESID 115 (P): CA 66.672 66.672 65.431 1.241 RESID 115 (P): CB 31.299 31.299 31.199 0.100 RESID 116 (F): N 117.820 117.820 117.922 -0.102 RESID 116 (F): HA 4.202 4.202 4.337 -0.135 RESID 116 (F): CA 61.331 61.331 60.526 0.805 RESID 116 (F): CB 39.519 39.519 39.438 0.081 RESID 116 (F): H 7.268 7.268 7.324 -0.056 RESID 117 (I): N 119.434 119.434 120.399 -0.965 RESID 117 (I): HA 3.534 3.534 3.274 0.260 RESID 117 (I): CA 65.747 65.747 65.260 0.487 RESID 117 (I): CB 38.195 38.195 37.578 0.617 RESID 117 (I): H 7.641 7.641 8.020 -0.379 RESID 118 (N): N 119.834 119.834 116.913 2.921 RESID 118 (N): HA 4.313 4.313 4.569 -0.256 RESID 118 (N): CA 55.701 55.701 55.279 0.423 RESID 118 (N): CB 37.521 37.521 38.184 -0.664 RESID 118 (N): H 8.985 8.985 8.551 0.434 RESID 119 (E): N 121.164 121.164 121.147 0.017 RESID 119 (E): HA 4.023 4.023 4.128 -0.105 RESID 119 (E): CA 59.637 59.637 59.093 0.544 RESID 119 (E): CB 29.716 29.716 29.742 -0.027 RESID 119 (E): H 8.090 8.090 7.277 0.813 RESID 120 (I): N 117.906 117.906 119.366 -1.460 RESID 120 (I): HA 3.754 3.754 3.709 0.045 RESID 120 (I): CA 62.968 62.968 63.773 -0.805 RESID 120 (I): CB 35.814 35.814 36.789 -0.975 RESID 120 (I): H 8.025 8.025 8.292 -0.267 RESID 121 (T): N 112.720 112.720 113.792 -1.072 RESID 121 (T): HA 3.767 3.767 3.910 -0.143 RESID 121 (T): CA 67.203 67.203 66.754 0.449 RESID 121 (T): CB 68.380 68.380 67.931 0.449 RESID 121 (T): H 8.665 8.665 8.083 0.582 RESID 122 (Q): N 123.165 123.165 121.078 2.087 RESID 122 (Q): HA 4.088 4.088 4.025 0.063 RESID 122 (Q): CA 59.262 59.262 58.693 0.569 RESID 122 (Q): CB 28.161 28.161 28.490 -0.329 RESID 122 (Q): H 8.128 8.128 7.479 0.649 RESID 123 (L): N 120.702 120.702 120.761 -0.059 RESID 123 (L): HA 3.923 3.923 3.440 0.483 RESID 123 (L): CA 58.118 58.118 57.982 0.136 RESID 123 (L): CB 42.990 42.990 41.482 1.508 RESID 123 (L): H 8.173 8.173 7.957 0.216 RESID 124 (V): N 118.840 118.840 119.434 -0.594 RESID 124 (V): HA 3.615 3.615 3.643 -0.028 RESID 124 (V): CA 67.324 67.324 66.673 0.651 RESID 124 (V): CB 31.553 31.553 31.593 -0.040 RESID 124 (V): H 8.742 8.742 8.641 0.101 RESID 125 (S): N 112.613 112.613 114.613 -2.000 RESID 125 (S): HA 4.050 4.050 4.130 -0.080 RESID 125 (S): CA 62.568 62.568 61.851 0.717 RESID 125 (S): CB 62.960 62.960 62.935 0.025 RESID 125 (S): H 7.883 7.883 7.759 0.124 RESID 126 (M): N 120.939 120.939 122.061 -1.122 RESID 126 (M): HA 4.052 4.052 4.092 -0.040 RESID 126 (M): CA 59.009 59.009 58.697 0.312 RESID 126 (M): CB 32.780 32.780 32.406 0.374 RESID 126 (M): H 8.091 8.091 7.995 0.096 RESID 127 (F): N 118.732 118.732 118.051 0.681 RESID 127 (F): HA 4.465 4.465 4.151 0.314 RESID 127 (F): CA 60.596 60.596 60.863 -0.267 RESID 127 (F): CB 38.911 38.911 37.937 0.974 RESID 127 (F): H 8.755 8.755 8.143 0.612 RESID 128 (A): N 121.647 121.647 119.600 2.047 RESID 128 (A): HA 4.217 4.217 3.996 0.221 RESID 128 (A): CA 54.504 54.504 54.645 -0.141 RESID 128 (A): CB 19.557 19.557 18.739 0.817 RESID 128 (A): H 8.638 8.638 7.840 0.798 RESID 129 (Q): N 115.892 115.892 118.630 -2.738 RESID 129 (Q): HA 4.223 4.223 4.196 0.027 RESID 129 (Q): CA 57.240 57.240 57.794 -0.554 RESID 129 (Q): CB 29.377 29.377 29.149 0.228 RESID 129 (Q): H 7.789 7.789 7.828 -0.039 RESID 130 (A): N 122.349 122.349 120.685 1.664 RESID 130 (A): HA 4.271 4.271 4.560 -0.289 RESID 130 (A): CA 53.907 53.907 50.830 3.078 RESID 130 (A): CB 18.985 18.985 18.932 0.053 RESID 130 (A): H 7.791 7.791 8.073 -0.282 RESID 131 (G): N 106.497 106.497 108.826 -2.329 RESID 131 (G): CA 45.772 45.772 45.477 0.295 RESID 131 (G): H 8.157 8.157 7.867 0.290 RESID 132 (M): N 119.229 119.229 116.329 2.900 RESID 132 (M): HA 4.473 4.473 4.611 -0.138 RESID 132 (M): CA 55.973 55.973 55.686 0.287 RESID 132 (M): CB 33.129 33.129 34.461 -1.331 RESID 132 (M): H 7.929 7.929 8.120 -0.191 RESID 133 (N): N 118.982 118.982 118.631 0.351 RESID 133 (N): HA 4.741 4.741 4.836 -0.095 RESID 133 (N): CA 53.368 53.368 53.464 -0.096 RESID 133 (N): CB 39.349 39.349 41.481 -2.132 RESID 133 (N): H 8.334 8.334 7.747 0.587 RESID 134 (D): N 120.983 120.983 124.474 -3.491 RESID 134 (D): HA 4.643 4.643 4.758 -0.115 RESID 134 (D): CA 54.507 54.507 54.441 0.066 RESID 134 (D): CB 41.283 41.283 40.128 1.155 RESID 134 (D): H 8.282 8.282 8.660 -0.378 RESID 135 (V): N 119.922 119.922 123.710 -3.788 RESID 135 (V): HA 4.197 4.197 4.025 0.172 RESID 135 (V): CA 62.327 62.327 62.462 -0.135 RESID 135 (V): CB 32.714 32.714 31.287 1.427 RESID 135 (V): H 8.080 8.080 7.893 0.187 RESID 136 (S): N 119.994 119.994 120.724 -0.730 RESID 136 (S): HA 4.459 4.459 4.203 0.256 RESID 136 (S): CA 58.412 58.412 59.243 -0.831 RESID 136 (S): CB 64.068 64.068 61.756 2.312 RESID 136 (S): H 8.397 8.397 8.752 -0.355 N HA C CA CB H RESID 4 (N): 5.680 ----- ----- 1.790 ----- -0.711 RESID 6 (H): ----- 0.282 ----- 0.252 1.322 ----- RESID 7 (T): -5.775 0.258 ----- -0.508 0.607 -0.282 RESID 8 (T): -6.158 0.457 ----- -0.520 -0.040 0.403 RESID 9 (P): ----- 0.240 ----- -0.168 0.339 ----- RESID 10 (W): -3.627 0.173 ----- -1.176 2.531 -0.215 RESID 11 (T): -6.491 -0.105 ----- -0.181 0.392 -0.327 RESID 12 (N): -2.836 -0.027 ----- 0.339 0.367 -0.157 RESID 13 (P): ----- -0.100 ----- -0.289 0.415 ----- RESID 14 (G): 3.348 ----- ----- 0.016 ----- -0.470 RESID 15 (L): 1.355 0.276 ----- 0.391 -0.053 0.612 RESID 16 (A): -1.325 -0.223 ----- 1.092 1.092 -0.316 RESID 17 (E): -2.332 -0.053 ----- -0.143 0.177 -0.251 RESID 18 (N): 0.164 0.020 ----- -0.662 -0.380 -0.171 RESID 19 (F): -1.231 -0.310 ----- 0.289 0.335 0.619 RESID 20 (M): 0.429 0.594 ----- 0.077 0.648 0.346 RESID 21 (N): -0.290 0.061 ----- 0.092 -0.845 -0.064 RESID 22 (S): -0.134 -0.018 ----- 0.274 -0.136 -0.419 RESID 23 (F): 0.589 -0.089 ----- -0.856 -0.069 0.838 RESID 24 (M): 0.284 0.291 ----- -3.152 -1.474 -0.286 RESID 25 (Q): 1.855 -0.107 ----- 0.902 0.160 0.141 RESID 26 (G): 1.026 ----- ----- 0.919 ----- 0.136 RESID 27 (L): 0.141 -0.200 ----- 0.913 0.744 0.222 RESID 28 (S): -3.278 -0.085 ----- 0.820 0.642 -0.258 RESID 29 (S): -0.733 0.257 ----- -0.535 0.489 -0.013 RESID 30 (M): 0.268 0.086 ----- 0.636 -0.627 0.087 RESID 31 (P): ----- 0.098 ----- -0.120 0.247 ----- RESID 32 (G): -2.045 ----- ----- 1.143 ----- -0.321 RESID 33 (F): -6.680 0.338 ----- -0.955 1.310 0.241 RESID 34 (T): 1.922 -0.072 ----- 0.905 -1.018 0.696 RESID 35 (A): -1.642 0.047 ----- 0.421 -0.019 0.021 RESID 36 (S): 0.363 0.089 ----- 0.423 -0.450 -0.264 RESID 37 (Q): 2.088 -0.127 ----- 0.701 -0.687 -0.075 RESID 38 (L): -1.590 -0.123 ----- 0.444 -0.428 -0.458 RESID 39 (D): 2.004 0.136 ----- -0.319 -0.441 -0.547 RESID 40 (D): 2.915 -0.091 ----- 1.583 -0.972 0.442 RESID 41 (M): 1.891 0.086 ----- -0.127 0.132 0.819 RESID 42 (S): 2.028 0.020 ----- 0.393 0.222 -0.175 RESID 43 (T): -0.366 -0.001 ----- -0.111 -0.152 0.597 RESID 44 (I): 0.744 0.305 ----- -0.838 0.463 -0.576 RESID 45 (A): 3.725 0.007 ----- 1.103 0.484 0.440 RESID 46 (Q): -0.018 -0.072 ----- 0.775 -0.580 0.428 RESID 47 (S): 0.392 -0.407 ----- 1.822 -1.076 -0.071 RESID 48 (M): 0.765 -0.011 ----- 0.391 -0.623 -0.159 RESID 49 (V): 1.363 -0.337 ----- 0.935 0.561 -0.286 RESID 50 (Q): 0.325 0.192 ----- -0.109 -0.138 0.515 RESID 51 (S): 1.922 0.032 ----- 0.951 0.363 0.415 RESID 52 (I): 0.366 -0.234 ----- 0.596 0.423 0.968 RESID 53 (Q): -0.019 -0.113 ----- 0.830 -0.270 0.428 RESID 54 (S): 0.664 -0.024 ----- 0.452 -0.421 0.422 RESID 55 (L): -2.415 0.016 ----- 0.028 0.667 0.110 RESID 56 (A): 2.737 0.035 ----- 0.557 -0.236 -0.081 RESID 57 (A): 0.211 0.063 ----- 0.876 -1.357 0.503 RESID 58 (Q): -3.522 -0.032 ----- -0.855 -0.062 -0.858 RESID 59 (G): 0.443 ----- ----- 1.169 ----- 0.018 RESID 60 (R): -1.443 0.058 ----- 0.056 -1.230 -0.132 RESID 61 (T): -5.100 0.312 ----- 1.044 0.131 -0.437 RESID 62 (S): -2.884 0.182 ----- -0.418 0.198 -0.219 RESID 63 (P): ----- 0.031 ----- 0.399 0.360 ----- RESID 64 (N): ----- -0.026 ----- 0.438 0.210 ----- RESID 65 (K): 1.306 0.081 ----- 0.079 0.624 -0.168 RESID 66 (L): 1.696 -0.195 ----- 0.243 0.466 0.152 RESID 67 (Q): 4.267 -0.373 ----- 2.201 -0.736 0.565 RESID 68 (A): -0.305 -0.194 ----- 0.984 -2.322 -0.042 RESID 69 (L): 1.625 0.101 ----- 0.501 0.183 -0.821 RESID 70 (N): 1.465 -0.818 ----- 0.688 0.523 0.201 RESID 71 (M): -1.384 -0.330 ----- 0.968 0.069 0.618 RESID 72 (A): -0.580 0.061 ----- -0.140 0.071 0.414 RESID 73 (F): 4.358 0.261 ----- 0.236 1.669 0.483 RESID 74 (A): -2.957 0.216 ----- 0.844 2.494 1.157 RESID 75 (S): -1.244 -0.480 ----- 0.922 -0.032 0.220 RESID 76 (S): 0.455 -0.046 ----- 1.439 0.026 0.740 RESID 77 (M): -0.926 -0.314 ----- 1.163 2.111 -0.112 RESID 78 (A): -0.929 -0.089 ----- -0.200 2.483 0.001 RESID 79 (E): -0.600 -0.152 ----- 0.676 0.033 -0.135 RESID 80 (I): 0.094 0.040 ----- -0.426 -0.014 -0.009 RESID 81 (A): -1.092 -0.076 ----- -0.287 -0.496 -0.182 RESID 82 (A): -2.270 -0.071 ----- 0.831 0.856 -0.120 RESID 83 (S): -2.128 -0.034 ----- 1.875 0.438 -0.047 RESID 84 (E): -3.113 0.108 ----- 0.766 0.689 0.084 RESID 85 (E): -3.864 -0.315 ----- 2.839 -3.218 0.482 RESID 86 (G): 2.231 ----- ----- -0.102 ----- -0.226 RESID 87 (G): -0.461 ----- ----- 0.240 ----- 0.134 RESID 88 (G): -0.331 ----- ----- 0.190 ----- 0.607 RESID 89 (S): 0.933 0.012 ----- 0.638 -0.038 0.071 RESID 90 (L): 1.832 -0.097 ----- 1.708 -0.366 0.297 RESID 91 (S): -0.289 ----- ----- -0.358 -0.844 0.399 RESID 92 (T): 3.758 -0.140 ----- 0.781 -0.226 0.247 RESID 93 (K): -1.141 -0.266 ----- 2.062 1.728 0.861 RESID 94 (T): -0.475 -0.195 ----- 1.231 -0.279 0.804 RESID 95 (S): 0.058 0.277 ----- -0.406 -0.393 0.424 RESID 96 (S): 3.393 0.141 ----- 1.171 0.010 0.249 RESID 97 (I): -1.194 0.011 ----- 1.127 1.034 0.561 RESID 98 (A): -0.503 0.056 ----- 0.722 0.252 0.029 RESID 99 (S): 0.749 0.188 ----- 0.610 0.007 0.711 RESID 100 (A): -1.074 0.306 ----- 0.114 0.358 0.523 RESID 101 (M): 1.497 -0.140 ----- 1.150 1.643 0.711 RESID 102 (S): 1.225 0.165 ----- 0.877 -0.672 0.340 RESID 103 (N): -1.594 -0.021 ----- 0.610 -0.115 -0.394 RESID 104 (A): -0.425 0.180 ----- -0.372 -0.338 -0.138 RESID 105 (F): 0.342 -0.271 ----- 4.115 -0.277 0.343 RESID 106 (L): 2.926 -0.207 ----- 1.205 -0.218 0.091 RESID 107 (Q): -2.790 -0.066 ----- -0.345 0.740 0.398 RESID 108 (T): -3.595 0.254 ----- -2.038 1.432 0.231 RESID 109 (T): 0.573 0.246 ----- 0.517 0.466 1.273 RESID 110 (G): -1.397 ----- ----- 0.265 ----- 0.055 RESID 111 (V): -2.874 -0.117 ----- -0.171 0.978 0.032 RESID 112 (V): 0.573 -1.311 ----- 3.846 -0.425 0.549 RESID 113 (N): ----- -0.373 ----- -2.489 -2.458 ----- RESID 114 (Q): -1.549 -0.450 ----- -1.111 -0.966 -0.574 RESID 115 (P): ----- -0.010 ----- 1.241 0.100 ----- RESID 116 (F): -0.102 -0.135 ----- 0.805 0.081 -0.056 RESID 117 (I): -0.965 0.260 ----- 0.487 0.617 -0.379 RESID 118 (N): 2.921 -0.256 ----- 0.423 -0.664 0.434 RESID 119 (E): 0.017 -0.105 ----- 0.544 -0.027 0.813 RESID 120 (I): -1.460 0.045 ----- -0.805 -0.975 -0.267 RESID 121 (T): -1.072 -0.143 ----- 0.449 0.449 0.582 RESID 122 (Q): 2.087 0.063 ----- 0.569 -0.329 0.649 RESID 123 (L): -0.059 0.483 ----- 0.136 1.508 0.216 RESID 124 (V): -0.594 -0.028 ----- 0.651 -0.040 0.101 RESID 125 (S): -2.000 -0.080 ----- 0.717 0.025 0.124 RESID 126 (M): -1.122 -0.040 ----- 0.312 0.374 0.096 RESID 127 (F): 0.681 0.314 ----- -0.267 0.974 0.612 RESID 128 (A): 2.047 0.221 ----- -0.141 0.817 0.798 RESID 129 (Q): -2.738 0.027 ----- -0.554 0.228 -0.039 RESID 130 (A): 1.664 -0.289 ----- 3.078 0.053 -0.282 RESID 131 (G): -2.329 ----- ----- 0.295 ----- 0.290 RESID 132 (M): 2.900 -0.138 ----- 0.287 -1.331 -0.191 RESID 133 (N): 0.351 -0.095 ----- -0.096 -2.132 0.587 RESID 134 (D): -3.491 -0.115 ----- 0.066 1.155 -0.378 RESID 135 (V): -3.788 0.172 ----- -0.135 1.427 0.187 RESID 136 (S): -0.730 0.256 ----- -0.831 2.312 -0.355 DATA CS_STAT_INFO N RMS: 2.266 ppm Count: 124 Average Difference: 0.270 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 139 Average Difference: 0.002 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 133 Average Difference: -0.413 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 122 Average Difference: -0.113 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 124 Average Difference: -0.141 +/- 0.422 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.763 0.507 RESID 4 (N): N 124.122 124.122 117.077 7.045 RESID 4 (N): CA 54.827 54.827 52.713 2.114 RESID 4 (N): H 7.979 7.979 8.713 -0.734 RESID 6 (H): HA 4.692 4.692 4.537 0.155 RESID 6 (H): CA 56.068 56.068 55.259 0.809 RESID 6 (H): CB 31.102 31.102 29.935 1.167 RESID 7 (T): N 115.462 115.462 120.829 -5.367 RESID 7 (T): HA 4.312 4.312 4.194 0.118 RESID 7 (T): CA 62.316 62.316 62.542 -0.226 RESID 7 (T): CB 69.849 69.849 69.275 0.575 RESID 7 (T): H 8.132 8.132 8.071 0.061 RESID 8 (T): N 115.752 115.752 116.985 -1.233 RESID 8 (T): HA 4.164 4.164 4.330 -0.166 RESID 8 (T): CA 58.419 58.419 58.014 0.404 RESID 8 (T): CB 69.385 69.385 69.182 0.203 RESID 8 (T): H 7.981 7.981 7.867 0.114 RESID 9 (P): HA 3.952 3.952 3.836 0.116 RESID 9 (P): CA 63.035 63.035 63.804 -0.769 RESID 9 (P): CB 30.659 30.659 30.246 0.413 RESID 10 (W): N 111.703 111.703 114.412 -2.709 RESID 10 (W): HA 4.896 4.896 4.622 0.274 RESID 10 (W): CA 54.469 54.469 56.020 -1.551 RESID 10 (W): CB 31.246 31.246 28.658 2.588 RESID 10 (W): H 6.710 6.710 7.145 -0.435 RESID 11 (T): N 106.459 106.459 114.286 -7.827 RESID 11 (T): HA 3.893 3.893 4.197 -0.304 RESID 11 (T): CA 64.050 64.050 64.112 -0.062 RESID 11 (T): CB 69.312 69.312 69.107 0.205 RESID 11 (T): H 7.197 7.197 7.574 -0.377 RESID 12 (N): N 116.465 116.465 117.457 -0.992 RESID 12 (N): HA 5.108 5.108 5.010 0.098 RESID 12 (N): CA 51.325 51.325 50.904 0.421 RESID 12 (N): CB 40.629 40.629 39.778 0.851 RESID 12 (N): H 7.285 7.285 7.386 -0.101 RESID 13 (P): HA 4.199 4.199 4.330 -0.131 RESID 13 (P): CA 65.511 65.511 65.712 -0.201 RESID 13 (P): CB 32.552 32.552 32.183 0.369 RESID 14 (G): N 109.155 109.155 104.985 4.170 RESID 14 (G): CA 47.154 47.154 46.898 0.256 RESID 14 (G): H 8.364 8.364 8.728 -0.364 RESID 15 (L): N 124.654 124.654 122.999 1.655 RESID 15 (L): HA 4.337 4.337 4.045 0.292 RESID 15 (L): CA 57.547 57.547 56.959 0.588 RESID 15 (L): CB 41.670 41.670 41.793 -0.123 RESID 15 (L): H 7.910 7.910 7.399 0.511 RESID 16 (A): N 121.271 121.271 121.934 -0.663 RESID 16 (A): HA 4.004 4.004 3.891 0.113 RESID 16 (A): CA 56.430 56.430 55.356 1.074 RESID 16 (A): CB 19.453 19.453 18.119 1.334 RESID 16 (A): H 8.440 8.440 8.615 -0.175 RESID 17 (E): N 117.125 117.125 119.241 -2.116 RESID 17 (E): HA 3.961 3.961 3.954 0.007 RESID 17 (E): CA 59.613 59.613 59.797 -0.185 RESID 17 (E): CB 30.002 30.002 29.722 0.280 RESID 17 (E): H 7.971 7.971 8.405 -0.434 RESID 18 (N): N 118.526 118.526 118.013 0.513 RESID 18 (N): HA 4.543 4.543 4.485 0.058 RESID 18 (N): CA 56.296 56.296 56.820 -0.524 RESID 18 (N): CB 38.322 38.322 38.732 -0.410 RESID 18 (N): H 8.071 8.071 7.935 0.136 RESID 19 (F): N 122.197 122.197 122.985 -0.788 RESID 19 (F): HA 3.875 3.875 4.088 -0.213 RESID 19 (F): CA 62.300 62.300 61.843 0.458 RESID 19 (F): CB 39.499 39.499 38.885 0.615 RESID 19 (F): H 9.658 9.658 8.714 0.944 RESID 20 (M): N 118.488 118.488 116.986 1.502 RESID 20 (M): HA 4.432 4.432 3.734 0.698 RESID 20 (M): CA 57.732 57.732 59.508 -1.776 RESID 20 (M): CB 31.999 31.999 32.326 -0.327 RESID 20 (M): H 8.874 8.874 8.760 0.114 RESID 21 (N): N 118.434 118.434 119.239 -0.805 RESID 21 (N): HA 4.539 4.539 4.529 0.010 RESID 21 (N): CA 56.268 56.268 57.029 -0.761 RESID 21 (N): CB 37.986 37.986 38.590 -0.604 RESID 21 (N): H 8.468 8.468 8.046 0.422 RESID 22 (S): N 116.181 116.181 116.771 -0.590 RESID 22 (S): HA 4.193 4.193 4.172 0.021 RESID 22 (S): CA 62.195 62.195 61.931 0.264 RESID 22 (S): CB 62.997 62.997 63.099 -0.102 RESID 22 (S): H 7.936 7.936 7.924 0.012 RESID 23 (F): N 125.045 125.045 124.183 0.862 RESID 23 (F): HA 4.014 4.014 3.989 0.025 RESID 23 (F): CA 60.463 60.463 61.040 -0.577 RESID 23 (F): CB 38.969 38.969 38.923 0.046 RESID 23 (F): H 9.054 9.054 8.461 0.593 RESID 24 (M): N 117.336 117.336 118.543 -1.207 RESID 24 (M): HA 4.029 4.029 3.727 0.302 RESID 24 (M): CA 56.117 56.117 59.283 -3.166 RESID 24 (M): CB 30.378 30.378 32.446 -2.068 RESID 24 (M): H 8.314 8.314 8.111 0.203 RESID 25 (Q): N 120.286 120.286 116.382 3.904 RESID 25 (Q): HA 3.982 3.982 4.004 -0.022 RESID 25 (Q): CA 59.206 59.206 58.388 0.818 RESID 25 (Q): CB 28.304 28.304 28.308 -0.004 RESID 25 (Q): H 8.044 8.044 8.040 0.004 RESID 26 (G): N 107.817 107.817 107.161 0.656 RESID 26 (G): CA 47.018 47.018 46.210 0.808 RESID 26 (G): H 8.101 8.101 7.950 0.151 RESID 27 (L): N 122.926 122.926 122.854 0.072 RESID 27 (L): HA 3.786 3.786 3.940 -0.154 RESID 27 (L): CA 57.394 57.394 56.758 0.636 RESID 27 (L): CB 42.108 42.108 41.259 0.849 RESID 27 (L): H 8.391 8.391 8.071 0.320 RESID 28 (S): N 109.497 109.497 113.622 -4.125 RESID 28 (S): HA 4.150 4.150 4.229 -0.079 RESID 28 (S): CA 61.223 61.223 60.344 0.879 RESID 28 (S): CB 63.390 63.390 62.729 0.661 RESID 28 (S): H 7.519 7.519 7.822 -0.303 RESID 29 (S): N 114.590 114.590 115.151 -0.561 RESID 29 (S): HA 4.739 4.739 4.461 0.278 RESID 29 (S): CA 58.035 58.035 58.249 -0.214 RESID 29 (S): CB 64.626 64.626 63.782 0.844 RESID 29 (S): H 7.451 7.451 7.543 -0.092 RESID 30 (M): N 122.408 122.408 122.455 -0.047 RESID 30 (M): HA 4.946 4.946 4.857 0.089 RESID 30 (M): CA 53.633 53.633 53.077 0.556 RESID 30 (M): CB 32.300 32.300 32.704 -0.404 RESID 30 (M): H 7.659 7.659 7.532 0.127 RESID 31 (P): HA 4.668 4.668 4.441 0.227 RESID 31 (P): CA 62.950 62.950 63.468 -0.518 RESID 31 (P): CB 32.812 32.812 32.552 0.260 RESID 32 (G): N 106.245 106.245 107.011 -0.766 RESID 32 (G): CA 45.791 45.791 45.090 0.701 RESID 32 (G): H 8.407 8.407 8.602 -0.195 RESID 33 (F): N 116.330 116.330 121.326 -4.996 RESID 33 (F): HA 5.157 5.157 4.925 0.232 RESID 33 (F): CA 56.933 56.933 58.200 -1.266 RESID 33 (F): CB 42.112 42.112 40.848 1.264 RESID 33 (F): H 7.865 7.865 7.415 0.450 RESID 34 (T): N 113.680 113.680 116.754 -3.074 RESID 34 (T): HA 4.544 4.544 4.741 -0.197 RESID 34 (T): CA 60.409 60.409 60.396 0.013 RESID 34 (T): CB 70.714 70.714 71.083 -0.369 RESID 34 (T): H 8.895 8.895 8.321 0.574 RESID 35 (A): N 123.074 123.074 126.222 -3.148 RESID 35 (A): HA 4.085 4.085 4.004 0.081 RESID 35 (A): CA 55.897 55.897 55.554 0.343 RESID 35 (A): CB 18.168 18.168 18.569 -0.401 RESID 35 (A): H 8.880 8.880 8.628 0.252 RESID 36 (S): N 112.915 112.915 115.196 -2.281 RESID 36 (S): HA 4.273 4.273 4.008 0.265 RESID 36 (S): CA 61.473 61.473 61.999 -0.526 RESID 36 (S): CB 62.441 62.441 62.756 -0.315 RESID 36 (S): H 8.413 8.413 8.378 0.035 RESID 37 (Q): N 121.627 121.627 121.194 0.433 RESID 37 (Q): HA 4.276 4.276 4.059 0.217 RESID 37 (Q): CA 58.708 58.708 59.088 -0.380 RESID 37 (Q): CB 29.193 29.193 28.945 0.248 RESID 37 (Q): H 7.639 7.639 7.682 -0.043 RESID 38 (L): N 119.757 119.757 119.585 0.172 RESID 38 (L): HA 3.827 3.827 3.983 -0.156 RESID 38 (L): CA 57.999 57.999 56.754 1.245 RESID 38 (L): CB 41.026 41.026 40.431 0.595 RESID 38 (L): H 8.351 8.351 8.342 0.009 RESID 39 (D): N 122.097 122.097 120.608 1.489 RESID 39 (D): HA 4.436 4.436 4.303 0.133 RESID 39 (D): CA 57.780 57.780 57.837 -0.057 RESID 39 (D): CB 40.372 40.372 40.893 -0.521 RESID 39 (D): H 7.962 7.962 8.252 -0.290 RESID 40 (D): N 122.033 122.033 119.888 2.145 RESID 40 (D): HA 4.490 4.490 4.528 -0.038 RESID 40 (D): CA 57.890 57.890 56.481 1.409 RESID 40 (D): CB 40.260 40.260 41.080 -0.820 RESID 40 (D): H 8.052 8.052 7.651 0.401 RESID 41 (M): N 121.130 121.130 118.795 2.335 RESID 41 (M): HA 4.191 4.191 4.090 0.101 RESID 41 (M): CA 57.798 57.798 57.862 -0.064 RESID 41 (M): CB 31.529 31.529 31.454 0.074 RESID 41 (M): H 8.708 8.708 8.640 0.068 RESID 42 (S): N 116.303 116.303 114.704 1.599 RESID 42 (S): HA 4.301 4.301 4.164 0.137 RESID 42 (S): CA 62.145 62.145 61.803 0.342 RESID 42 (S): CB 62.835 62.835 63.080 -0.245 RESID 42 (S): H 8.364 8.364 8.209 0.155 RESID 43 (T): N 119.136 119.136 118.954 0.182 RESID 43 (T): HA 4.051 4.051 4.256 -0.205 RESID 43 (T): CA 66.673 66.673 66.661 0.012 RESID 43 (T): CB 68.635 68.635 68.668 -0.033 RESID 43 (T): H 7.944 7.944 7.487 0.457 RESID 44 (I): N 122.789 122.789 121.392 1.397 RESID 44 (I): HA 3.948 3.948 3.697 0.251 RESID 44 (I): CA 64.647 64.647 65.610 -0.963 RESID 44 (I): CB 38.047 38.047 37.336 0.711 RESID 44 (I): H 7.856 7.856 8.496 -0.640 RESID 45 (A): N 124.903 124.903 118.734 6.169 RESID 45 (A): HA 4.134 4.134 4.308 -0.174 RESID 45 (A): CA 56.079 56.079 54.082 1.997 RESID 45 (A): CB 18.978 18.978 18.732 0.246 RESID 45 (A): H 8.868 8.868 8.024 0.844 RESID 46 (Q): N 116.435 116.435 116.748 -0.313 RESID 46 (Q): HA 4.064 4.064 4.398 -0.334 RESID 46 (Q): CA 58.973 58.973 57.832 1.141 RESID 46 (Q): CB 28.320 28.320 29.782 -1.462 RESID 46 (Q): H 8.253 8.253 7.637 0.616 RESID 47 (S): N 116.211 116.211 117.714 -1.503 RESID 47 (S): HA 4.249 4.249 4.518 -0.269 RESID 47 (S): CA 61.766 61.766 61.347 0.418 RESID 47 (S): CB 62.874 62.874 63.063 -0.189 RESID 47 (S): H 8.242 8.242 8.539 -0.297 RESID 48 (M): N 122.179 122.179 120.757 1.422 RESID 48 (M): HA 4.109 4.109 4.185 -0.076 RESID 48 (M): CA 57.695 57.695 58.209 -0.514 RESID 48 (M): CB 31.370 31.370 32.100 -0.730 RESID 48 (M): H 8.198 8.198 7.865 0.333 RESID 49 (V): N 118.918 118.918 117.747 1.171 RESID 49 (V): HA 3.279 3.279 3.636 -0.357 RESID 49 (V): CA 67.937 67.937 66.564 1.373 RESID 49 (V): CB 31.553 31.553 31.070 0.483 RESID 49 (V): H 7.791 7.791 7.915 -0.124 RESID 50 (Q): N 118.407 118.407 118.519 -0.112 RESID 50 (Q): HA 4.092 4.092 3.898 0.194 RESID 50 (Q): CA 59.126 59.126 59.250 -0.124 RESID 50 (Q): CB 28.203 28.203 28.178 0.024 RESID 50 (Q): H 8.206 8.206 7.889 0.317 RESID 51 (S): N 117.680 117.680 115.887 1.793 RESID 51 (S): HA 4.209 4.209 4.195 0.014 RESID 51 (S): CA 62.766 62.766 61.615 1.151 RESID 51 (S): CB 63.014 63.014 62.844 0.170 RESID 51 (S): H 8.394 8.394 7.602 0.792 RESID 52 (I): N 123.233 123.233 121.945 1.288 RESID 52 (I): HA 3.563 3.563 3.682 -0.119 RESID 52 (I): CA 64.881 64.881 64.908 -0.027 RESID 52 (I): CB 37.871 37.871 37.490 0.381 RESID 52 (I): H 8.135 8.135 7.522 0.613 RESID 53 (Q): N 119.911 119.911 119.447 0.464 RESID 53 (Q): HA 3.925 3.925 4.030 -0.105 RESID 53 (Q): CA 59.571 59.571 58.886 0.685 RESID 53 (Q): CB 27.933 27.933 28.461 -0.528 RESID 53 (Q): H 8.600 8.600 8.537 0.063 RESID 54 (S): N 115.414 115.414 115.091 0.323 RESID 54 (S): HA 4.308 4.308 4.368 -0.060 RESID 54 (S): CA 61.468 61.468 61.427 0.041 RESID 54 (S): CB 62.950 62.950 63.658 -0.708 RESID 54 (S): H 8.304 8.304 7.804 0.500 RESID 55 (L): N 121.576 121.576 123.560 -1.984 RESID 55 (L): HA 4.065 4.065 3.929 0.136 RESID 55 (L): CA 57.713 57.713 58.289 -0.576 RESID 55 (L): CB 42.353 42.353 41.963 0.390 RESID 55 (L): H 7.881 7.881 8.196 -0.315 RESID 56 (A): N 121.244 121.244 118.984 2.260 RESID 56 (A): HA 4.232 4.232 4.393 -0.161 RESID 56 (A): CA 54.401 54.401 53.967 0.434 RESID 56 (A): CB 18.262 18.262 18.648 -0.386 RESID 56 (A): H 8.007 8.007 7.972 0.035 RESID 57 (A): N 121.370 121.370 120.317 1.053 RESID 57 (A): HA 4.213 4.213 4.280 -0.067 RESID 57 (A): CA 54.516 54.516 54.123 0.393 RESID 57 (A): CB 18.540 18.540 19.063 -0.523 RESID 57 (A): H 8.026 8.026 7.540 0.486 RESID 58 (Q): N 114.464 114.464 117.131 -2.667 RESID 58 (Q): HA 4.344 4.344 4.357 -0.013 RESID 58 (Q): CA 56.027 56.027 56.922 -0.895 RESID 58 (Q): CB 29.687 29.687 29.918 -0.231 RESID 58 (Q): H 7.759 7.759 8.334 -0.575 RESID 59 (G): N 108.318 108.318 106.332 1.986 RESID 59 (G): CA 46.136 46.136 44.514 1.622 RESID 59 (G): H 7.905 7.905 8.315 -0.410 RESID 60 (R): N 118.325 118.325 120.280 -1.955 RESID 60 (R): HA 4.526 4.526 4.637 -0.111 RESID 60 (R): CA 55.728 55.728 54.826 0.902 RESID 60 (R): CB 31.690 31.690 33.288 -1.598 RESID 60 (R): H 8.097 8.097 8.459 -0.362 RESID 61 (T): N 116.640 116.640 121.639 -4.999 RESID 61 (T): HA 4.782 4.782 4.369 0.413 RESID 61 (T): CA 63.339 63.339 62.479 0.860 RESID 61 (T): CB 68.819 68.819 68.162 0.657 RESID 61 (T): H 8.038 8.038 8.490 -0.452 RESID 62 (S): N 119.882 119.882 122.410 -2.528 RESID 62 (S): HA 4.899 4.899 4.579 0.320 RESID 62 (S): CA 56.263 56.263 57.172 -0.909 RESID 62 (S): CB 63.827 63.827 63.440 0.387 RESID 62 (S): H 7.792 7.792 7.817 -0.025 RESID 63 (P): HA 4.299 4.299 4.158 0.141 RESID 63 (P): CA 65.816 65.816 65.903 -0.087 RESID 63 (P): CB 32.217 32.217 31.832 0.385 RESID 64 (N): HA 4.547 4.547 4.505 0.042 RESID 64 (N): CA 56.195 56.195 56.684 -0.488 RESID 64 (N): CB 38.070 38.070 37.937 0.133 RESID 65 (K): N 121.063 121.063 120.746 0.317 RESID 65 (K): HA 4.182 4.182 4.080 0.102 RESID 65 (K): CA 58.552 58.552 58.707 -0.155 RESID 65 (K): CB 32.707 32.707 31.903 0.804 RESID 65 (K): H 7.762 7.762 8.028 -0.266 RESID 66 (L): N 119.082 119.082 119.246 -0.164 RESID 66 (L): HA 4.063 4.063 4.132 -0.069 RESID 66 (L): CA 57.998 57.998 57.890 0.108 RESID 66 (L): CB 41.461 41.461 40.620 0.841 RESID 66 (L): H 7.934 7.934 7.744 0.190 RESID 67 (Q): N 119.220 119.220 117.944 1.276 RESID 67 (Q): HA 4.207 4.207 4.201 0.006 RESID 67 (Q): CA 59.087 59.087 58.858 0.229 RESID 67 (Q): CB 28.215 28.215 28.696 -0.481 RESID 67 (Q): H 8.201 8.201 7.679 0.522 RESID 68 (A): N 121.749 121.749 122.764 -1.015 RESID 68 (A): HA 4.179 4.179 4.160 0.019 RESID 68 (A): CA 55.275 55.275 54.931 0.344 RESID 68 (A): CB 18.105 18.105 18.651 -0.545 RESID 68 (A): H 7.739 7.739 7.926 -0.187 RESID 69 (L): N 120.591 120.591 118.170 2.421 RESID 69 (L): HA 3.995 3.995 3.809 0.186 RESID 69 (L): CA 57.974 57.974 57.571 0.403 RESID 69 (L): CB 41.338 41.338 41.175 0.163 RESID 69 (L): H 7.888 7.888 8.679 -0.791 RESID 70 (N): N 119.586 119.586 118.175 1.411 RESID 70 (N): HA 4.531 4.531 5.251 -0.720 RESID 70 (N): CA 57.020 57.020 56.183 0.837 RESID 70 (N): CB 38.848 38.848 38.250 0.598 RESID 70 (N): H 8.356 8.356 8.205 0.151 RESID 71 (M): N 117.354 117.354 118.344 -0.990 RESID 71 (M): HA 4.271 4.271 4.563 -0.292 RESID 71 (M): CA 59.088 59.088 58.361 0.727 RESID 71 (M): CB 32.746 32.746 32.766 -0.020 RESID 71 (M): H 8.207 8.207 7.507 0.700 RESID 72 (A): N 123.354 123.354 123.569 -0.215 RESID 72 (A): HA 4.074 4.074 3.900 0.174 RESID 72 (A): CA 55.127 55.127 55.192 -0.065 RESID 72 (A): CB 18.157 18.157 18.093 0.064 RESID 72 (A): H 8.075 8.075 7.853 0.222 RESID 73 (F): N 120.968 120.968 116.583 4.385 RESID 73 (F): HA 4.518 4.518 4.288 0.230 RESID 73 (F): CA 59.432 59.432 58.765 0.667 RESID 73 (F): CB 39.597 39.597 38.026 1.571 RESID 73 (F): H 8.546 8.546 8.161 0.385 RESID 74 (A): N 119.865 119.865 122.480 -2.615 RESID 74 (A): HA 3.741 3.741 3.409 0.332 RESID 74 (A): CA 55.394 55.394 54.531 0.864 RESID 74 (A): CB 20.409 20.409 17.901 2.508 RESID 74 (A): H 8.593 8.593 7.328 1.265 RESID 75 (S): N 112.870 112.870 113.382 -0.512 RESID 75 (S): HA 3.581 3.581 4.147 -0.566 RESID 75 (S): CA 61.879 61.879 60.863 1.016 RESID 75 (S): CB 62.010 62.010 62.257 -0.247 RESID 75 (S): H 8.501 8.501 8.157 0.344 RESID 76 (S): N 118.492 118.492 118.002 0.490 RESID 76 (S): HA 4.301 4.301 4.217 0.084 RESID 76 (S): CA 62.748 62.748 61.479 1.269 RESID 76 (S): CB 63.013 63.013 62.866 0.147 RESID 76 (S): H 8.152 8.152 7.570 0.582 RESID 77 (M): N 120.358 120.358 120.560 -0.202 RESID 77 (M): HA 3.999 3.999 4.336 -0.337 RESID 77 (M): CA 60.024 60.024 58.882 1.142 RESID 77 (M): CB 34.657 34.657 32.565 2.092 RESID 77 (M): H 8.130 8.130 8.118 0.012 RESID 78 (A): N 121.547 121.547 121.678 -0.131 RESID 78 (A): HA 3.926 3.926 4.084 -0.158 RESID 78 (A): CA 55.596 55.596 55.572 0.024 RESID 78 (A): CB 20.399 20.399 18.154 2.245 RESID 78 (A): H 8.534 8.534 8.081 0.453 RESID 79 (E): N 116.654 116.654 117.467 -0.813 RESID 79 (E): HA 3.980 3.980 4.142 -0.162 RESID 79 (E): CA 59.402 59.402 58.596 0.806 RESID 79 (E): CB 29.823 29.823 29.136 0.687 RESID 79 (E): H 7.557 7.557 7.743 -0.186 RESID 80 (I): N 118.293 118.293 118.535 -0.242 RESID 80 (I): HA 3.958 3.958 4.011 -0.053 RESID 80 (I): CA 63.785 63.785 63.901 -0.116 RESID 80 (I): CB 38.307 38.307 38.270 0.037 RESID 80 (I): H 7.239 7.239 7.271 -0.032 RESID 81 (A): N 121.511 121.511 122.736 -1.225 RESID 81 (A): HA 3.960 3.960 4.199 -0.239 RESID 81 (A): CA 54.738 54.738 54.391 0.347 RESID 81 (A): CB 17.957 17.957 18.703 -0.746 RESID 81 (A): H 8.595 8.595 8.515 0.080 RESID 82 (A): N 116.183 116.183 117.674 -1.491 RESID 82 (A): HA 4.288 4.288 4.385 -0.097 RESID 82 (A): CA 52.601 52.601 51.123 1.478 RESID 82 (A): CB 19.394 19.394 18.527 0.867 RESID 82 (A): H 8.001 8.001 7.491 0.510 RESID 83 (S): N 113.212 113.212 114.972 -1.760 RESID 83 (S): HA 4.319 4.319 4.380 -0.061 RESID 83 (S): CA 59.243 59.243 57.726 1.517 RESID 83 (S): CB 63.971 63.971 63.825 0.146 RESID 83 (S): H 7.391 7.391 7.573 -0.182 RESID 84 (E): N 123.385 123.385 125.419 -2.034 RESID 84 (E): HA 4.431 4.431 4.379 0.052 RESID 84 (E): CA 56.656 56.656 55.414 1.242 RESID 84 (E): CB 30.576 30.576 29.087 1.490 RESID 84 (E): H 8.421 8.421 8.721 -0.300 RESID 85 (E): N 121.674 121.674 119.568 2.106 RESID 85 (E): HA 4.274 4.274 4.432 -0.158 RESID 85 (E): CA 57.127 57.127 56.269 0.858 RESID 85 (E): CB 30.191 30.191 30.874 -0.683 RESID 85 (E): H 8.407 8.407 7.283 1.124 RESID 86 (G): N 110.617 110.617 111.099 -0.482 RESID 86 (G): CA 45.724 45.724 44.441 1.283 RESID 86 (G): H 8.564 8.564 8.550 0.014 RESID 87 (G): N 108.562 108.562 107.165 1.397 RESID 87 (G): CA 45.466 45.466 43.768 1.698 RESID 87 (G): H 8.257 8.257 8.241 0.016 RESID 88 (G): N 107.890 107.890 107.971 -0.081 RESID 88 (G): CA 44.884 44.884 44.657 0.227 RESID 88 (G): H 8.100 8.100 8.128 -0.028 RESID 89 (S): N 115.889 115.889 113.532 2.357 RESID 89 (S): HA 4.594 4.594 4.756 -0.162 RESID 89 (S): CA 57.382 57.382 55.716 1.666 RESID 89 (S): CB 65.271 65.271 64.265 1.006 RESID 89 (S): H 8.474 8.474 7.987 0.487 RESID 90 (L): N 124.688 124.688 122.651 2.037 RESID 90 (L): HA 4.124 4.124 4.167 -0.043 RESID 90 (L): CA 58.560 58.560 57.437 1.123 RESID 90 (L): CB 41.418 41.418 41.993 -0.576 RESID 90 (L): H 8.867 8.867 8.594 0.273 RESID 91 (S): N 114.045 114.045 114.030 0.015 RESID 91 (S): CA 61.331 61.331 61.882 -0.551 RESID 91 (S): CB 62.080 62.080 62.456 -0.376 RESID 91 (S): H 8.501 8.501 8.493 0.008 RESID 92 (T): N 121.036 121.036 117.529 3.507 RESID 92 (T): HA 4.006 4.006 4.011 -0.005 RESID 92 (T): CA 66.537 66.537 66.086 0.451 RESID 92 (T): CB 68.326 68.326 68.152 0.174 RESID 92 (T): H 7.818 7.818 8.054 -0.236 RESID 93 (K): N 120.426 120.426 121.618 -1.192 RESID 93 (K): HA 3.789 3.789 3.776 0.013 RESID 93 (K): CA 61.114 61.114 59.163 1.951 RESID 93 (K): CB 33.469 33.469 31.758 1.711 RESID 93 (K): H 8.146 8.146 7.718 0.428 RESID 94 (T): N 111.775 111.775 112.731 -0.956 RESID 94 (T): HA 3.933 3.933 4.129 -0.196 RESID 94 (T): CA 67.228 67.228 66.231 0.997 RESID 94 (T): CB 68.083 68.083 68.462 -0.379 RESID 94 (T): H 8.881 8.881 8.509 0.372 RESID 95 (S): N 119.066 119.066 118.988 0.078 RESID 95 (S): HA 4.397 4.397 4.149 0.248 RESID 95 (S): CA 62.060 62.060 62.838 -0.778 RESID 95 (S): CB 62.693 62.693 62.766 -0.073 RESID 95 (S): H 8.134 8.134 8.086 0.048 RESID 96 (S): N 121.588 121.588 119.235 2.353 RESID 96 (S): HA 4.462 4.462 4.263 0.199 RESID 96 (S): CA 62.623 62.623 61.801 0.822 RESID 96 (S): CB 62.866 62.866 63.370 -0.504 RESID 96 (S): H 8.642 8.642 7.701 0.941 RESID 97 (I): N 122.467 122.467 123.048 -0.581 RESID 97 (I): HA 3.797 3.797 3.803 -0.006 RESID 97 (I): CA 66.834 66.834 65.837 0.997 RESID 97 (I): CB 38.715 38.715 37.895 0.820 RESID 97 (I): H 8.482 8.482 8.081 0.401 RESID 98 (A): N 122.100 122.100 121.488 0.612 RESID 98 (A): HA 4.054 4.054 4.140 -0.086 RESID 98 (A): CA 56.228 56.228 55.380 0.848 RESID 98 (A): CB 18.417 18.417 18.355 0.062 RESID 98 (A): H 8.437 8.437 8.452 -0.015 RESID 99 (S): N 115.737 115.737 115.187 0.550 RESID 99 (S): HA 4.366 4.366 4.323 0.043 RESID 99 (S): CA 62.029 62.029 62.092 -0.063 RESID 99 (S): CB 63.230 63.230 63.106 0.124 RESID 99 (S): H 8.658 8.658 7.655 1.003 RESID 100 (A): N 124.292 124.292 125.274 -0.982 RESID 100 (A): HA 4.245 4.245 3.925 0.320 RESID 100 (A): CA 55.391 55.391 55.233 0.158 RESID 100 (A): CB 18.492 18.492 18.158 0.334 RESID 100 (A): H 8.976 8.976 8.557 0.419 RESID 101 (M): N 119.143 119.143 117.434 1.709 RESID 101 (M): HA 4.054 4.054 3.970 0.084 RESID 101 (M): CA 61.026 61.026 59.630 1.396 RESID 101 (M): CB 34.483 34.483 32.681 1.802 RESID 101 (M): H 9.063 9.063 8.116 0.947 RESID 102 (S): N 116.778 116.778 116.025 0.753 RESID 102 (S): HA 4.363 4.363 4.417 -0.054 RESID 102 (S): CA 63.348 63.348 62.425 0.923 RESID 102 (S): CB 62.593 62.593 63.155 -0.562 RESID 102 (S): H 8.693 8.693 8.060 0.633 RESID 103 (N): N 117.982 117.982 119.939 -1.957 RESID 103 (N): HA 4.464 4.464 4.573 -0.109 RESID 103 (N): CA 56.662 56.662 55.769 0.893 RESID 103 (N): CB 38.517 38.517 38.417 0.100 RESID 103 (N): H 8.108 8.108 8.184 -0.076 RESID 104 (A): N 122.272 122.272 122.370 -0.098 RESID 104 (A): HA 4.240 4.240 3.998 0.242 RESID 104 (A): CA 54.843 54.843 54.832 0.011 RESID 104 (A): CB 18.233 18.233 18.081 0.152 RESID 104 (A): H 7.892 7.892 7.878 0.014 RESID 105 (F): N 119.096 119.096 118.980 0.116 RESID 105 (F): HA 4.400 4.400 4.474 -0.074 RESID 105 (F): CA 63.843 63.843 61.164 2.679 RESID 105 (F): CB 39.487 39.487 38.886 0.601 RESID 105 (F): H 8.580 8.580 8.652 -0.072 RESID 106 (L): N 121.540 121.540 118.523 3.017 RESID 106 (L): HA 3.736 3.736 3.937 -0.201 RESID 106 (L): CA 59.156 59.156 57.942 1.214 RESID 106 (L): CB 41.335 41.335 41.436 -0.101 RESID 106 (L): H 8.226 8.226 7.547 0.679 RESID 107 (Q): N 114.603 114.603 117.088 -2.485 RESID 107 (Q): HA 4.190 4.190 4.280 -0.090 RESID 107 (Q): CA 57.418 57.418 58.154 -0.736 RESID 107 (Q): CB 29.491 29.491 28.454 1.037 RESID 107 (Q): H 8.132 8.132 7.948 0.184 RESID 108 (T): N 108.290 108.290 112.269 -3.979 RESID 108 (T): HA 4.518 4.518 4.418 0.100 RESID 108 (T): CA 62.483 62.483 64.072 -1.589 RESID 108 (T): CB 70.390 70.390 69.344 1.046 RESID 108 (T): H 7.726 7.726 7.649 0.077 RESID 109 (T): N 113.407 113.407 113.156 0.251 RESID 109 (T): HA 4.586 4.586 4.511 0.075 RESID 109 (T): CA 62.325 62.325 61.785 0.540 RESID 109 (T): CB 70.696 70.696 69.756 0.940 RESID 109 (T): H 8.907 8.907 8.046 0.861 RESID 110 (G): N 109.267 109.267 110.967 -1.700 RESID 110 (G): CA 45.568 45.568 45.528 0.040 RESID 110 (G): H 8.361 8.361 8.480 -0.119 RESID 111 (V): N 119.375 119.375 120.476 -1.101 RESID 111 (V): HA 4.255 4.255 4.310 -0.055 RESID 111 (V): CA 60.882 60.882 60.163 0.719 RESID 111 (V): CB 35.436 35.436 34.283 1.153 RESID 111 (V): H 7.784 7.784 7.383 0.401 RESID 112 (V): N 125.327 125.327 126.261 -0.934 RESID 112 (V): HA 3.212 3.212 3.972 -0.760 RESID 112 (V): CA 64.479 64.479 61.573 2.906 RESID 112 (V): CB 32.696 32.696 32.217 0.479 RESID 112 (V): H 8.747 8.747 8.200 0.547 RESID 113 (N): HA 4.502 4.502 4.659 -0.157 RESID 113 (N): CA 50.193 50.193 51.564 -1.371 RESID 113 (N): CB 37.122 37.122 38.081 -0.959 RESID 114 (Q): N 124.067 124.067 126.606 -2.539 RESID 114 (Q): HA 3.937 3.937 4.224 -0.287 RESID 114 (Q): CA 59.418 59.418 60.819 -1.401 RESID 114 (Q): CB 26.547 26.547 26.761 -0.214 RESID 114 (Q): H 8.394 8.394 8.284 0.110 RESID 115 (P): HA 4.250 4.250 4.246 0.004 RESID 115 (P): CA 66.672 66.672 65.683 0.989 RESID 115 (P): CB 31.299 31.299 30.971 0.328 RESID 116 (F): N 117.820 117.820 119.029 -1.209 RESID 116 (F): HA 4.202 4.202 4.312 -0.110 RESID 116 (F): CA 61.331 61.331 60.938 0.393 RESID 116 (F): CB 39.519 39.519 39.327 0.192 RESID 116 (F): H 7.268 7.268 7.678 -0.410 RESID 117 (I): N 119.434 119.434 119.654 -0.220 RESID 117 (I): HA 3.534 3.534 3.612 -0.078 RESID 117 (I): CA 65.747 65.747 64.887 0.860 RESID 117 (I): CB 38.195 38.195 37.568 0.627 RESID 117 (I): H 7.641 7.641 7.878 -0.237 RESID 118 (N): N 119.834 119.834 118.915 0.919 RESID 118 (N): HA 4.313 4.313 4.588 -0.275 RESID 118 (N): CA 55.701 55.701 55.721 -0.020 RESID 118 (N): CB 37.521 37.521 37.953 -0.432 RESID 118 (N): H 8.985 8.985 8.682 0.303 RESID 119 (E): N 121.164 121.164 121.446 -0.282 RESID 119 (E): HA 4.023 4.023 4.161 -0.138 RESID 119 (E): CA 59.637 59.637 58.514 1.123 RESID 119 (E): CB 29.716 29.716 29.487 0.229 RESID 119 (E): H 8.090 8.090 7.585 0.505 RESID 120 (I): N 117.906 117.906 118.982 -1.076 RESID 120 (I): HA 3.754 3.754 3.674 0.080 RESID 120 (I): CA 62.968 62.968 64.180 -1.212 RESID 120 (I): CB 35.814 35.814 36.738 -0.924 RESID 120 (I): H 8.025 8.025 8.429 -0.404 RESID 121 (T): N 112.720 112.720 111.998 0.722 RESID 121 (T): HA 3.767 3.767 3.932 -0.165 RESID 121 (T): CA 67.203 67.203 66.001 1.202 RESID 121 (T): CB 68.380 68.380 68.328 0.052 RESID 121 (T): H 8.665 8.665 7.969 0.696 RESID 122 (Q): N 123.165 123.165 121.605 1.560 RESID 122 (Q): HA 4.088 4.088 4.311 -0.223 RESID 122 (Q): CA 59.262 59.262 58.303 0.959 RESID 122 (Q): CB 28.161 28.161 29.220 -1.059 RESID 122 (Q): H 8.128 8.128 7.529 0.599 RESID 123 (L): N 120.702 120.702 121.616 -0.914 RESID 123 (L): HA 3.923 3.923 3.637 0.286 RESID 123 (L): CA 58.118 58.118 58.384 -0.266 RESID 123 (L): CB 42.990 42.990 41.471 1.519 RESID 123 (L): H 8.173 8.173 8.410 -0.237 RESID 124 (V): N 118.840 118.840 118.225 0.615 RESID 124 (V): HA 3.615 3.615 3.925 -0.310 RESID 124 (V): CA 67.324 67.324 66.147 1.177 RESID 124 (V): CB 31.553 31.553 30.836 0.717 RESID 124 (V): H 8.742 8.742 8.662 0.080 RESID 125 (S): N 112.613 112.613 115.117 -2.504 RESID 125 (S): HA 4.050 4.050 4.134 -0.084 RESID 125 (S): CA 62.568 62.568 61.576 0.992 RESID 125 (S): CB 62.960 62.960 63.003 -0.043 RESID 125 (S): H 7.883 7.883 7.507 0.376 RESID 126 (M): N 120.939 120.939 121.310 -0.371 RESID 126 (M): HA 4.052 4.052 4.225 -0.173 RESID 126 (M): CA 59.009 59.009 57.132 1.877 RESID 126 (M): CB 32.780 32.780 31.767 1.013 RESID 126 (M): H 8.091 8.091 7.845 0.246 RESID 127 (F): N 118.732 118.732 117.567 1.165 RESID 127 (F): HA 4.465 4.465 4.287 0.178 RESID 127 (F): CA 60.596 60.596 59.828 0.768 RESID 127 (F): CB 38.911 38.911 37.077 1.834 RESID 127 (F): H 8.755 8.755 8.710 0.045 RESID 128 (A): N 121.647 121.647 121.932 -0.285 RESID 128 (A): HA 4.217 4.217 4.130 0.087 RESID 128 (A): CA 54.504 54.504 54.766 -0.262 RESID 128 (A): CB 19.557 19.557 18.286 1.271 RESID 128 (A): H 8.638 8.638 7.505 1.133 RESID 129 (Q): N 115.892 115.892 117.735 -1.843 RESID 129 (Q): HA 4.223 4.223 4.305 -0.082 RESID 129 (Q): CA 57.240 57.240 57.836 -0.596 RESID 129 (Q): CB 29.377 29.377 28.980 0.397 RESID 129 (Q): H 7.789 7.789 7.861 -0.072 RESID 130 (A): N 122.349 122.349 120.004 2.345 RESID 130 (A): HA 4.271 4.271 4.446 -0.175 RESID 130 (A): CA 53.907 53.907 52.087 1.820 RESID 130 (A): CB 18.985 18.985 19.448 -0.463 RESID 130 (A): H 7.791 7.791 8.265 -0.474 RESID 131 (G): N 106.497 106.497 107.935 -1.438 RESID 131 (G): CA 45.772 45.772 44.901 0.871 RESID 131 (G): H 8.157 8.157 7.942 0.215 RESID 132 (M): N 119.229 119.229 117.566 1.663 RESID 132 (M): HA 4.473 4.473 4.575 -0.102 RESID 132 (M): CA 55.973 55.973 56.261 -0.288 RESID 132 (M): CB 33.129 33.129 33.487 -0.358 RESID 132 (M): H 7.929 7.929 7.735 0.194 RESID 133 (N): N 118.982 118.982 118.480 0.502 RESID 133 (N): HA 4.741 4.741 4.868 -0.127 RESID 133 (N): CA 53.368 53.368 53.636 -0.268 RESID 133 (N): CB 39.349 39.349 39.200 0.149 RESID 133 (N): H 8.334 8.334 8.123 0.211 RESID 134 (D): N 120.983 120.983 124.174 -3.191 RESID 134 (D): HA 4.643 4.643 4.718 -0.075 RESID 134 (D): CA 54.507 54.507 54.337 0.170 RESID 134 (D): CB 41.283 41.283 42.016 -0.733 RESID 134 (D): H 8.282 8.282 8.275 0.007 RESID 135 (V): N 119.922 119.922 123.118 -3.196 RESID 135 (V): HA 4.197 4.197 4.308 -0.111 RESID 135 (V): CA 62.327 62.327 62.651 -0.324 RESID 135 (V): CB 32.714 32.714 32.968 -0.254 RESID 135 (V): H 8.080 8.080 8.055 0.025 RESID 136 (S): N 119.994 119.994 115.480 4.514 RESID 136 (S): HA 4.459 4.459 4.520 -0.061 RESID 136 (S): CA 58.412 58.412 58.258 0.154 RESID 136 (S): CB 64.068 64.068 62.706 1.362 RESID 136 (S): H 8.397 8.397 7.884 0.513 N HA C CA CB H RESID 4 (N): 7.045 ----- ----- 2.114 ----- -0.734 RESID 6 (H): ----- 0.155 ----- 0.809 1.167 ----- RESID 7 (T): -5.367 0.118 ----- -0.226 0.575 0.061 RESID 8 (T): -1.233 -0.166 ----- 0.404 0.203 0.114 RESID 9 (P): ----- 0.116 ----- -0.769 0.413 ----- RESID 10 (W): -2.709 0.274 ----- -1.551 2.588 -0.435 RESID 11 (T): -7.827 -0.304 ----- -0.062 0.205 -0.377 RESID 12 (N): -0.992 0.098 ----- 0.421 0.851 -0.101 RESID 13 (P): ----- -0.131 ----- -0.201 0.369 ----- RESID 14 (G): 4.170 ----- ----- 0.256 ----- -0.364 RESID 15 (L): 1.655 0.292 ----- 0.588 -0.123 0.511 RESID 16 (A): -0.663 0.113 ----- 1.074 1.334 -0.175 RESID 17 (E): -2.116 0.007 ----- -0.185 0.280 -0.434 RESID 18 (N): 0.513 0.058 ----- -0.524 -0.410 0.136 RESID 19 (F): -0.788 -0.213 ----- 0.458 0.615 0.944 RESID 20 (M): 1.502 0.698 ----- -1.776 -0.327 0.114 RESID 21 (N): -0.805 0.010 ----- -0.761 -0.604 0.422 RESID 22 (S): -0.590 0.021 ----- 0.264 -0.102 0.012 RESID 23 (F): 0.862 0.025 ----- -0.577 0.046 0.593 RESID 24 (M): -1.207 0.302 ----- -3.166 -2.068 0.203 RESID 25 (Q): 3.904 -0.022 ----- 0.818 -0.004 0.004 RESID 26 (G): 0.656 ----- ----- 0.808 ----- 0.151 RESID 27 (L): 0.072 -0.154 ----- 0.636 0.849 0.320 RESID 28 (S): -4.125 -0.079 ----- 0.879 0.661 -0.303 RESID 29 (S): -0.561 0.278 ----- -0.214 0.844 -0.092 RESID 30 (M): -0.047 0.089 ----- 0.556 -0.404 0.127 RESID 31 (P): ----- 0.227 ----- -0.518 0.260 ----- RESID 32 (G): -0.766 ----- ----- 0.701 ----- -0.195 RESID 33 (F): -4.996 0.232 ----- -1.266 1.264 0.450 RESID 34 (T): -3.074 -0.197 ----- 0.013 -0.369 0.574 RESID 35 (A): -3.148 0.081 ----- 0.343 -0.401 0.252 RESID 36 (S): -2.281 0.265 ----- -0.526 -0.315 0.035 RESID 37 (Q): 0.433 0.217 ----- -0.380 0.248 -0.043 RESID 38 (L): 0.172 -0.156 ----- 1.245 0.595 0.009 RESID 39 (D): 1.489 0.133 ----- -0.057 -0.521 -0.290 RESID 40 (D): 2.145 -0.038 ----- 1.409 -0.820 0.401 RESID 41 (M): 2.335 0.101 ----- -0.064 0.074 0.068 RESID 42 (S): 1.599 0.137 ----- 0.342 -0.245 0.155 RESID 43 (T): 0.182 -0.205 ----- 0.012 -0.033 0.457 RESID 44 (I): 1.397 0.251 ----- -0.963 0.711 -0.640 RESID 45 (A): 6.169 -0.174 ----- 1.997 0.246 0.844 RESID 46 (Q): -0.313 -0.334 ----- 1.141 -1.462 0.616 RESID 47 (S): -1.503 -0.269 ----- 0.418 -0.189 -0.297 RESID 48 (M): 1.422 -0.076 ----- -0.514 -0.730 0.333 RESID 49 (V): 1.171 -0.357 ----- 1.373 0.483 -0.124 RESID 50 (Q): -0.112 0.194 ----- -0.124 0.024 0.317 RESID 51 (S): 1.793 0.014 ----- 1.151 0.170 0.792 RESID 52 (I): 1.288 -0.119 ----- -0.027 0.381 0.613 RESID 53 (Q): 0.464 -0.105 ----- 0.685 -0.528 0.063 RESID 54 (S): 0.323 -0.060 ----- 0.041 -0.708 0.500 RESID 55 (L): -1.984 0.136 ----- -0.576 0.390 -0.315 RESID 56 (A): 2.260 -0.161 ----- 0.434 -0.386 0.035 RESID 57 (A): 1.053 -0.067 ----- 0.393 -0.523 0.486 RESID 58 (Q): -2.667 -0.013 ----- -0.895 -0.231 -0.575 RESID 59 (G): 1.986 ----- ----- 1.622 ----- -0.410 RESID 60 (R): -1.955 -0.111 ----- 0.902 -1.598 -0.362 RESID 61 (T): -4.999 0.413 ----- 0.860 0.657 -0.452 RESID 62 (S): -2.528 0.320 ----- -0.909 0.387 -0.025 RESID 63 (P): ----- 0.141 ----- -0.087 0.385 ----- RESID 64 (N): ----- 0.042 ----- -0.488 0.133 ----- RESID 65 (K): 0.317 0.102 ----- -0.155 0.804 -0.266 RESID 66 (L): -0.164 -0.069 ----- 0.108 0.841 0.190 RESID 67 (Q): 1.276 0.006 ----- 0.229 -0.481 0.522 RESID 68 (A): -1.015 0.019 ----- 0.344 -0.545 -0.187 RESID 69 (L): 2.421 0.186 ----- 0.403 0.163 -0.791 RESID 70 (N): 1.411 -0.720 ----- 0.837 0.598 0.151 RESID 71 (M): -0.990 -0.292 ----- 0.727 -0.020 0.700 RESID 72 (A): -0.215 0.174 ----- -0.065 0.064 0.222 RESID 73 (F): 4.385 0.230 ----- 0.667 1.571 0.385 RESID 74 (A): -2.615 0.332 ----- 0.864 2.508 1.265 RESID 75 (S): -0.512 -0.566 ----- 1.016 -0.247 0.344 RESID 76 (S): 0.490 0.084 ----- 1.269 0.147 0.582 RESID 77 (M): -0.202 -0.337 ----- 1.142 2.092 0.012 RESID 78 (A): -0.131 -0.158 ----- 0.024 2.245 0.453 RESID 79 (E): -0.813 -0.162 ----- 0.806 0.687 -0.186 RESID 80 (I): -0.242 -0.053 ----- -0.116 0.037 -0.032 RESID 81 (A): -1.225 -0.239 ----- 0.347 -0.746 0.080 RESID 82 (A): -1.491 -0.097 ----- 1.478 0.867 0.510 RESID 83 (S): -1.760 -0.061 ----- 1.517 0.146 -0.182 RESID 84 (E): -2.034 0.052 ----- 1.242 1.490 -0.300 RESID 85 (E): 2.106 -0.158 ----- 0.858 -0.683 1.124 RESID 86 (G): -0.482 ----- ----- 1.283 ----- 0.014 RESID 87 (G): 1.397 ----- ----- 1.698 ----- 0.016 RESID 88 (G): -0.081 ----- ----- 0.227 ----- -0.028 RESID 89 (S): 2.357 -0.162 ----- 1.666 1.006 0.487 RESID 90 (L): 2.037 -0.043 ----- 1.123 -0.576 0.273 RESID 91 (S): 0.015 ----- ----- -0.551 -0.376 0.008 RESID 92 (T): 3.507 -0.005 ----- 0.451 0.174 -0.236 RESID 93 (K): -1.192 0.013 ----- 1.951 1.711 0.428 RESID 94 (T): -0.956 -0.196 ----- 0.997 -0.379 0.372 RESID 95 (S): 0.078 0.248 ----- -0.778 -0.073 0.048 RESID 96 (S): 2.353 0.199 ----- 0.822 -0.504 0.941 RESID 97 (I): -0.581 -0.006 ----- 0.997 0.820 0.401 RESID 98 (A): 0.612 -0.086 ----- 0.848 0.062 -0.015 RESID 99 (S): 0.550 0.043 ----- -0.063 0.124 1.003 RESID 100 (A): -0.982 0.320 ----- 0.158 0.334 0.419 RESID 101 (M): 1.709 0.084 ----- 1.396 1.802 0.947 RESID 102 (S): 0.753 -0.054 ----- 0.923 -0.562 0.633 RESID 103 (N): -1.957 -0.109 ----- 0.893 0.100 -0.076 RESID 104 (A): -0.098 0.242 ----- 0.011 0.152 0.014 RESID 105 (F): 0.116 -0.074 ----- 2.679 0.601 -0.072 RESID 106 (L): 3.017 -0.201 ----- 1.214 -0.101 0.679 RESID 107 (Q): -2.485 -0.090 ----- -0.736 1.037 0.184 RESID 108 (T): -3.979 0.100 ----- -1.589 1.046 0.077 RESID 109 (T): 0.251 0.075 ----- 0.540 0.940 0.861 RESID 110 (G): -1.700 ----- ----- 0.040 ----- -0.119 RESID 111 (V): -1.101 -0.055 ----- 0.719 1.153 0.401 RESID 112 (V): -0.934 -0.760 ----- 2.906 0.479 0.547 RESID 113 (N): ----- -0.157 ----- -1.371 -0.959 ----- RESID 114 (Q): -2.539 -0.287 ----- -1.401 -0.214 0.110 RESID 115 (P): ----- 0.004 ----- 0.989 0.328 ----- RESID 116 (F): -1.209 -0.110 ----- 0.393 0.192 -0.410 RESID 117 (I): -0.220 -0.078 ----- 0.860 0.627 -0.237 RESID 118 (N): 0.919 -0.275 ----- -0.020 -0.432 0.303 RESID 119 (E): -0.282 -0.138 ----- 1.123 0.229 0.505 RESID 120 (I): -1.076 0.080 ----- -1.212 -0.924 -0.404 RESID 121 (T): 0.722 -0.165 ----- 1.202 0.052 0.696 RESID 122 (Q): 1.560 -0.223 ----- 0.959 -1.059 0.599 RESID 123 (L): -0.914 0.286 ----- -0.266 1.519 -0.237 RESID 124 (V): 0.615 -0.310 ----- 1.177 0.717 0.080 RESID 125 (S): -2.504 -0.084 ----- 0.992 -0.043 0.376 RESID 126 (M): -0.371 -0.173 ----- 1.877 1.013 0.246 RESID 127 (F): 1.165 0.178 ----- 0.768 1.834 0.045 RESID 128 (A): -0.285 0.087 ----- -0.262 1.271 1.133 RESID 129 (Q): -1.843 -0.082 ----- -0.596 0.397 -0.072 RESID 130 (A): 2.345 -0.175 ----- 1.820 -0.463 -0.474 RESID 131 (G): -1.438 ----- ----- 0.871 ----- 0.215 RESID 132 (M): 1.663 -0.102 ----- -0.288 -0.358 0.194 RESID 133 (N): 0.502 -0.127 ----- -0.268 0.149 0.211 RESID 134 (D): -3.191 -0.075 ----- 0.170 -0.733 0.007 RESID 135 (V): -3.196 -0.111 ----- -0.324 -0.254 0.025 RESID 136 (S): 4.514 -0.061 ----- 0.154 1.362 0.513 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 124 Average Difference: 0.122 +/- 2.196 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 139 Average Difference: 0.001 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 133 Average Difference: -0.368 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 122 Average Difference: -0.238 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 124 Average Difference: -0.163 +/- 0.411 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.636 0.634 RESID 4 (N): N 124.122 124.122 117.090 7.032 RESID 4 (N): CA 54.827 54.827 54.490 0.337 RESID 4 (N): H 7.979 7.979 8.440 -0.461 RESID 6 (H): HA 4.692 4.692 4.976 -0.284 RESID 6 (H): CA 56.068 56.068 54.641 1.427 RESID 6 (H): CB 31.102 31.102 31.588 -0.486 RESID 7 (T): N 115.462 115.462 116.863 -1.401 RESID 7 (T): HA 4.312 4.312 4.324 -0.012 RESID 7 (T): CA 62.316 62.316 59.536 2.780 RESID 7 (T): CB 69.849 69.849 69.823 0.026 RESID 7 (T): H 8.132 8.132 8.390 -0.258 RESID 8 (T): N 115.752 115.752 115.773 -0.021 RESID 8 (T): HA 4.164 4.164 4.129 0.035 RESID 8 (T): CA 58.419 58.419 59.088 -0.669 RESID 8 (T): CB 69.385 69.385 68.573 0.812 RESID 8 (T): H 7.981 7.981 7.998 -0.017 RESID 9 (P): HA 3.952 3.952 4.077 -0.125 RESID 9 (P): CA 63.035 63.035 64.180 -1.145 RESID 9 (P): CB 30.659 30.659 30.541 0.118 RESID 10 (W): N 111.703 111.703 113.928 -2.225 RESID 10 (W): HA 4.896 4.896 4.632 0.264 RESID 10 (W): CA 54.469 54.469 56.232 -1.763 RESID 10 (W): CB 31.246 31.246 28.324 2.922 RESID 10 (W): H 6.710 6.710 6.863 -0.153 RESID 11 (T): N 106.459 106.459 113.464 -7.005 RESID 11 (T): HA 3.893 3.893 4.235 -0.342 RESID 11 (T): CA 64.050 64.050 63.546 0.504 RESID 11 (T): CB 69.312 69.312 69.251 0.061 RESID 11 (T): H 7.197 7.197 7.508 -0.311 RESID 12 (N): N 116.465 116.465 117.983 -1.518 RESID 12 (N): HA 5.108 5.108 5.088 0.020 RESID 12 (N): CA 51.325 51.325 50.996 0.329 RESID 12 (N): CB 40.629 40.629 39.781 0.848 RESID 12 (N): H 7.285 7.285 7.426 -0.141 RESID 13 (P): HA 4.199 4.199 4.435 -0.236 RESID 13 (P): CA 65.511 65.511 65.669 -0.158 RESID 13 (P): CB 32.552 32.552 32.344 0.208 RESID 14 (G): N 109.155 109.155 104.787 4.368 RESID 14 (G): CA 47.154 47.154 46.975 0.179 RESID 14 (G): H 8.364 8.364 8.925 -0.561 RESID 15 (L): N 124.654 124.654 122.569 2.085 RESID 15 (L): HA 4.337 4.337 4.096 0.241 RESID 15 (L): CA 57.547 57.547 56.757 0.790 RESID 15 (L): CB 41.670 41.670 41.739 -0.069 RESID 15 (L): H 7.910 7.910 7.554 0.356 RESID 16 (A): N 121.271 121.271 122.554 -1.283 RESID 16 (A): HA 4.004 4.004 4.066 -0.062 RESID 16 (A): CA 56.430 56.430 55.800 0.630 RESID 16 (A): CB 19.453 19.453 18.130 1.323 RESID 16 (A): H 8.440 8.440 8.500 -0.060 RESID 17 (E): N 117.125 117.125 117.816 -0.691 RESID 17 (E): HA 3.961 3.961 4.026 -0.065 RESID 17 (E): CA 59.613 59.613 59.127 0.485 RESID 17 (E): CB 30.002 30.002 29.227 0.775 RESID 17 (E): H 7.971 7.971 8.315 -0.344 RESID 18 (N): N 118.526 118.526 119.028 -0.502 RESID 18 (N): HA 4.543 4.543 4.549 -0.006 RESID 18 (N): CA 56.296 56.296 56.709 -0.413 RESID 18 (N): CB 38.322 38.322 38.861 -0.540 RESID 18 (N): H 8.071 8.071 7.653 0.418 RESID 19 (F): N 122.197 122.197 123.300 -1.103 RESID 19 (F): HA 3.875 3.875 4.291 -0.416 RESID 19 (F): CA 62.300 62.300 61.836 0.464 RESID 19 (F): CB 39.499 39.499 39.158 0.341 RESID 19 (F): H 9.658 9.658 8.993 0.665 RESID 20 (M): N 118.488 118.488 117.635 0.853 RESID 20 (M): HA 4.432 4.432 3.827 0.605 RESID 20 (M): CA 57.732 57.732 57.956 -0.224 RESID 20 (M): CB 31.999 31.999 31.466 0.533 RESID 20 (M): H 8.874 8.874 8.383 0.491 RESID 21 (N): N 118.434 118.434 118.788 -0.354 RESID 21 (N): HA 4.539 4.539 4.492 0.047 RESID 21 (N): CA 56.268 56.268 56.915 -0.647 RESID 21 (N): CB 37.986 37.986 38.416 -0.430 RESID 21 (N): H 8.468 8.468 8.104 0.364 RESID 22 (S): N 116.181 116.181 116.938 -0.757 RESID 22 (S): HA 4.193 4.193 4.177 0.016 RESID 22 (S): CA 62.195 62.195 62.116 0.079 RESID 22 (S): CB 62.997 62.997 63.135 -0.138 RESID 22 (S): H 7.936 7.936 8.154 -0.218 RESID 23 (F): N 125.045 125.045 124.388 0.657 RESID 23 (F): HA 4.014 4.014 4.094 -0.080 RESID 23 (F): CA 60.463 60.463 60.929 -0.466 RESID 23 (F): CB 38.969 38.969 38.899 0.070 RESID 23 (F): H 9.054 9.054 8.579 0.475 RESID 24 (M): N 117.336 117.336 119.505 -2.169 RESID 24 (M): HA 4.029 4.029 3.651 0.378 RESID 24 (M): CA 56.117 56.117 59.484 -3.367 RESID 24 (M): CB 30.378 30.378 32.475 -2.097 RESID 24 (M): H 8.314 8.314 8.568 -0.254 RESID 25 (Q): N 120.286 120.286 116.862 3.424 RESID 25 (Q): HA 3.982 3.982 3.960 0.022 RESID 25 (Q): CA 59.206 59.206 58.780 0.426 RESID 25 (Q): CB 28.304 28.304 28.218 0.086 RESID 25 (Q): H 8.044 8.044 8.219 -0.175 RESID 26 (G): N 107.817 107.817 107.565 0.252 RESID 26 (G): CA 47.018 47.018 46.374 0.644 RESID 26 (G): H 8.101 8.101 7.978 0.123 RESID 27 (L): N 122.926 122.926 123.768 -0.842 RESID 27 (L): HA 3.786 3.786 3.954 -0.168 RESID 27 (L): CA 57.394 57.394 56.724 0.670 RESID 27 (L): CB 42.108 42.108 40.361 1.747 RESID 27 (L): H 8.391 8.391 8.354 0.037 RESID 28 (S): N 109.497 109.497 113.554 -4.057 RESID 28 (S): HA 4.150 4.150 4.133 0.017 RESID 28 (S): CA 61.223 61.223 60.348 0.875 RESID 28 (S): CB 63.390 63.390 63.060 0.330 RESID 28 (S): H 7.519 7.519 8.152 -0.633 RESID 29 (S): N 114.590 114.590 115.686 -1.096 RESID 29 (S): HA 4.739 4.739 4.465 0.274 RESID 29 (S): CA 58.035 58.035 59.323 -1.288 RESID 29 (S): CB 64.626 64.626 63.747 0.879 RESID 29 (S): H 7.451 7.451 7.541 -0.090 RESID 30 (M): N 122.408 122.408 122.090 0.318 RESID 30 (M): HA 4.946 4.946 4.829 0.117 RESID 30 (M): CA 53.633 53.633 53.481 0.152 RESID 30 (M): CB 32.300 32.300 32.793 -0.493 RESID 30 (M): H 7.659 7.659 7.573 0.086 RESID 31 (P): HA 4.668 4.668 4.604 0.064 RESID 31 (P): CA 62.950 62.950 62.710 0.240 RESID 31 (P): CB 32.812 32.812 33.120 -0.308 RESID 32 (G): N 106.245 106.245 105.481 0.764 RESID 32 (G): CA 45.791 45.791 45.494 0.297 RESID 32 (G): H 8.407 8.407 8.620 -0.213 RESID 33 (F): N 116.330 116.330 118.373 -2.043 RESID 33 (F): HA 5.157 5.157 4.925 0.232 RESID 33 (F): CA 56.933 56.933 57.401 -0.468 RESID 33 (F): CB 42.112 42.112 41.294 0.818 RESID 33 (F): H 7.865 7.865 7.673 0.192 RESID 34 (T): N 113.680 113.680 114.148 -0.468 RESID 34 (T): HA 4.544 4.544 4.649 -0.105 RESID 34 (T): CA 60.409 60.409 59.870 0.539 RESID 34 (T): CB 70.714 70.714 71.332 -0.618 RESID 34 (T): H 8.895 8.895 8.153 0.742 RESID 35 (A): N 123.074 123.074 125.977 -2.903 RESID 35 (A): HA 4.085 4.085 4.053 0.032 RESID 35 (A): CA 55.897 55.897 54.919 0.978 RESID 35 (A): CB 18.168 18.168 18.628 -0.460 RESID 35 (A): H 8.880 8.880 8.654 0.226 RESID 36 (S): N 112.915 112.915 112.995 -0.080 RESID 36 (S): HA 4.273 4.273 4.090 0.183 RESID 36 (S): CA 61.473 61.473 60.921 0.552 RESID 36 (S): CB 62.441 62.441 62.779 -0.337 RESID 36 (S): H 8.413 8.413 8.490 -0.077 RESID 37 (Q): N 121.627 121.627 121.069 0.558 RESID 37 (Q): HA 4.276 4.276 4.247 0.029 RESID 37 (Q): CA 58.708 58.708 57.846 0.862 RESID 37 (Q): CB 29.193 29.193 28.529 0.664 RESID 37 (Q): H 7.639 7.639 7.696 -0.057 RESID 38 (L): N 119.757 119.757 118.918 0.839 RESID 38 (L): HA 3.827 3.827 3.971 -0.144 RESID 38 (L): CA 57.999 57.999 57.291 0.708 RESID 38 (L): CB 41.026 41.026 41.049 -0.023 RESID 38 (L): H 8.351 8.351 7.603 0.748 RESID 39 (D): N 122.097 122.097 119.583 2.514 RESID 39 (D): HA 4.436 4.436 4.338 0.098 RESID 39 (D): CA 57.780 57.780 57.690 0.090 RESID 39 (D): CB 40.372 40.372 40.779 -0.407 RESID 39 (D): H 7.962 7.962 7.630 0.332 RESID 40 (D): N 122.033 122.033 119.003 3.030 RESID 40 (D): HA 4.490 4.490 4.449 0.041 RESID 40 (D): CA 57.890 57.890 56.687 1.203 RESID 40 (D): CB 40.260 40.260 41.081 -0.821 RESID 40 (D): H 8.052 8.052 7.595 0.457 RESID 41 (M): N 121.130 121.130 118.869 2.261 RESID 41 (M): HA 4.191 4.191 4.107 0.084 RESID 41 (M): CA 57.798 57.798 59.361 -1.562 RESID 41 (M): CB 31.529 31.529 32.520 -0.991 RESID 41 (M): H 8.708 8.708 8.174 0.534 RESID 42 (S): N 116.303 116.303 115.436 0.867 RESID 42 (S): HA 4.301 4.301 4.241 0.060 RESID 42 (S): CA 62.145 62.145 62.082 0.063 RESID 42 (S): CB 62.835 62.835 62.544 0.291 RESID 42 (S): H 8.364 8.364 8.016 0.348 RESID 43 (T): N 119.136 119.136 119.411 -0.275 RESID 43 (T): HA 4.051 4.051 4.089 -0.038 RESID 43 (T): CA 66.673 66.673 67.019 -0.346 RESID 43 (T): CB 68.635 68.635 68.636 -0.001 RESID 43 (T): H 7.944 7.944 7.386 0.558 RESID 44 (I): N 122.789 122.789 121.567 1.222 RESID 44 (I): HA 3.948 3.948 3.698 0.250 RESID 44 (I): CA 64.647 64.647 65.547 -0.900 RESID 44 (I): CB 38.047 38.047 37.575 0.472 RESID 44 (I): H 7.856 7.856 7.992 -0.136 RESID 45 (A): N 124.903 124.903 118.964 5.939 RESID 45 (A): HA 4.134 4.134 4.115 0.019 RESID 45 (A): CA 56.079 56.079 54.462 1.617 RESID 45 (A): CB 18.978 18.978 18.272 0.706 RESID 45 (A): H 8.868 8.868 8.108 0.760 RESID 46 (Q): N 116.435 116.435 117.236 -0.801 RESID 46 (Q): HA 4.064 4.064 4.316 -0.252 RESID 46 (Q): CA 58.973 58.973 57.889 1.085 RESID 46 (Q): CB 28.320 28.320 29.632 -1.312 RESID 46 (Q): H 8.253 8.253 7.595 0.658 RESID 47 (S): N 116.211 116.211 116.585 -0.374 RESID 47 (S): HA 4.249 4.249 4.209 0.040 RESID 47 (S): CA 61.766 61.766 61.934 -0.168 RESID 47 (S): CB 62.874 62.874 63.142 -0.268 RESID 47 (S): H 8.242 8.242 8.584 -0.342 RESID 48 (M): N 122.179 122.179 121.898 0.281 RESID 48 (M): HA 4.109 4.109 4.137 -0.028 RESID 48 (M): CA 57.695 57.695 57.845 -0.150 RESID 48 (M): CB 31.370 31.370 32.202 -0.832 RESID 48 (M): H 8.198 8.198 8.020 0.178 RESID 49 (V): N 118.918 118.918 118.427 0.491 RESID 49 (V): HA 3.279 3.279 3.692 -0.413 RESID 49 (V): CA 67.937 67.937 66.288 1.649 RESID 49 (V): CB 31.553 31.553 30.868 0.685 RESID 49 (V): H 7.791 7.791 8.035 -0.244 RESID 50 (Q): N 118.407 118.407 120.115 -1.708 RESID 50 (Q): HA 4.092 4.092 3.975 0.117 RESID 50 (Q): CA 59.126 59.126 59.047 0.079 RESID 50 (Q): CB 28.203 28.203 27.419 0.784 RESID 50 (Q): H 8.206 8.206 8.636 -0.430 RESID 51 (S): N 117.680 117.680 117.175 0.505 RESID 51 (S): HA 4.209 4.209 4.150 0.059 RESID 51 (S): CA 62.766 62.766 62.310 0.456 RESID 51 (S): CB 63.014 63.014 62.736 0.278 RESID 51 (S): H 8.394 8.394 7.919 0.475 RESID 52 (I): N 123.233 123.233 122.067 1.166 RESID 52 (I): HA 3.563 3.563 3.649 -0.086 RESID 52 (I): CA 64.881 64.881 64.939 -0.058 RESID 52 (I): CB 37.871 37.871 37.438 0.433 RESID 52 (I): H 8.135 8.135 7.432 0.703 RESID 53 (Q): N 119.911 119.911 119.671 0.240 RESID 53 (Q): HA 3.925 3.925 3.991 -0.066 RESID 53 (Q): CA 59.571 59.571 58.755 0.816 RESID 53 (Q): CB 27.933 27.933 28.057 -0.124 RESID 53 (Q): H 8.600 8.600 8.602 -0.002 RESID 54 (S): N 115.414 115.414 115.829 -0.415 RESID 54 (S): HA 4.308 4.308 4.252 0.056 RESID 54 (S): CA 61.468 61.468 61.457 0.011 RESID 54 (S): CB 62.950 62.950 63.115 -0.165 RESID 54 (S): H 8.304 8.304 8.030 0.274 RESID 55 (L): N 121.576 121.576 122.905 -1.329 RESID 55 (L): HA 4.065 4.065 4.054 0.011 RESID 55 (L): CA 57.713 57.713 57.706 0.007 RESID 55 (L): CB 42.353 42.353 41.727 0.626 RESID 55 (L): H 7.881 7.881 7.771 0.110 RESID 56 (A): N 121.244 121.244 119.463 1.781 RESID 56 (A): HA 4.232 4.232 4.189 0.043 RESID 56 (A): CA 54.401 54.401 54.064 0.337 RESID 56 (A): CB 18.262 18.262 18.497 -0.235 RESID 56 (A): H 8.007 8.007 8.286 -0.279 RESID 57 (A): N 121.370 121.370 120.451 0.919 RESID 57 (A): HA 4.213 4.213 4.084 0.129 RESID 57 (A): CA 54.516 54.516 54.455 0.062 RESID 57 (A): CB 18.540 18.540 18.412 0.128 RESID 57 (A): H 8.026 8.026 7.684 0.342 RESID 58 (Q): N 114.464 114.464 117.013 -2.549 RESID 58 (Q): HA 4.344 4.344 4.326 0.018 RESID 58 (Q): CA 56.027 56.027 55.178 0.849 RESID 58 (Q): CB 29.687 29.687 29.098 0.589 RESID 58 (Q): H 7.759 7.759 7.976 -0.217 RESID 59 (G): N 108.318 108.318 108.923 -0.605 RESID 59 (G): CA 46.136 46.136 45.144 0.992 RESID 59 (G): H 7.905 7.905 7.751 0.154 RESID 60 (R): N 118.325 118.325 119.946 -1.621 RESID 60 (R): HA 4.526 4.526 4.724 -0.198 RESID 60 (R): CA 55.728 55.728 55.252 0.476 RESID 60 (R): CB 31.690 31.690 31.648 0.042 RESID 60 (R): H 8.097 8.097 7.498 0.599 RESID 61 (T): N 116.640 116.640 119.388 -2.748 RESID 61 (T): HA 4.782 4.782 4.435 0.347 RESID 61 (T): CA 63.339 63.339 62.027 1.312 RESID 61 (T): CB 68.819 68.819 70.340 -1.521 RESID 61 (T): H 8.038 8.038 8.352 -0.314 RESID 62 (S): N 119.882 119.882 116.264 3.618 RESID 62 (S): HA 4.899 4.899 4.369 0.530 RESID 62 (S): CA 56.263 56.263 58.795 -2.532 RESID 62 (S): CB 63.827 63.827 62.367 1.460 RESID 62 (S): H 7.792 7.792 8.057 -0.265 RESID 63 (P): HA 4.299 4.299 4.293 0.006 RESID 63 (P): CA 65.816 65.816 65.303 0.513 RESID 63 (P): CB 32.217 32.217 31.851 0.366 RESID 64 (N): HA 4.547 4.547 4.440 0.107 RESID 64 (N): CA 56.195 56.195 56.729 -0.534 RESID 64 (N): CB 38.070 38.070 37.786 0.284 RESID 65 (K): N 121.063 121.063 120.143 0.920 RESID 65 (K): HA 4.182 4.182 4.142 0.040 RESID 65 (K): CA 58.552 58.552 58.691 -0.140 RESID 65 (K): CB 32.707 32.707 32.025 0.682 RESID 65 (K): H 7.762 7.762 7.837 -0.075 RESID 66 (L): N 119.082 119.082 120.267 -1.185 RESID 66 (L): HA 4.063 4.063 4.304 -0.241 RESID 66 (L): CA 57.998 57.998 58.079 -0.081 RESID 66 (L): CB 41.461 41.461 40.843 0.618 RESID 66 (L): H 7.934 7.934 7.424 0.510 RESID 67 (Q): N 119.220 119.220 117.188 2.032 RESID 67 (Q): HA 4.207 4.207 4.190 0.017 RESID 67 (Q): CA 59.087 59.087 57.978 1.109 RESID 67 (Q): CB 28.215 28.215 28.316 -0.101 RESID 67 (Q): H 8.201 8.201 7.737 0.464 RESID 68 (A): N 121.749 121.749 122.948 -1.199 RESID 68 (A): HA 4.179 4.179 4.182 -0.003 RESID 68 (A): CA 55.275 55.275 54.861 0.414 RESID 68 (A): CB 18.105 18.105 18.428 -0.323 RESID 68 (A): H 7.739 7.739 7.847 -0.108 RESID 69 (L): N 120.591 120.591 118.180 2.411 RESID 69 (L): HA 3.995 3.995 3.872 0.123 RESID 69 (L): CA 57.974 57.974 57.134 0.840 RESID 69 (L): CB 41.338 41.338 41.005 0.333 RESID 69 (L): H 7.888 7.888 8.618 -0.730 RESID 70 (N): N 119.586 119.586 117.403 2.183 RESID 70 (N): HA 4.531 4.531 5.094 -0.563 RESID 70 (N): CA 57.020 57.020 56.363 0.657 RESID 70 (N): CB 38.848 38.848 39.078 -0.230 RESID 70 (N): H 8.356 8.356 7.799 0.557 RESID 71 (M): N 117.354 117.354 115.918 1.436 RESID 71 (M): HA 4.271 4.271 4.646 -0.375 RESID 71 (M): CA 59.088 59.088 56.467 2.621 RESID 71 (M): CB 32.746 32.746 33.483 -0.737 RESID 71 (M): H 8.207 8.207 7.543 0.664 RESID 72 (A): N 123.354 123.354 124.492 -1.138 RESID 72 (A): HA 4.074 4.074 4.064 0.010 RESID 72 (A): CA 55.127 55.127 54.736 0.391 RESID 72 (A): CB 18.157 18.157 18.845 -0.688 RESID 72 (A): H 8.075 8.075 7.167 0.908 RESID 73 (F): N 120.968 120.968 116.950 4.018 RESID 73 (F): HA 4.518 4.518 4.299 0.219 RESID 73 (F): CA 59.432 59.432 58.333 1.099 RESID 73 (F): CB 39.597 39.597 37.552 2.045 RESID 73 (F): H 8.546 8.546 7.896 0.650 RESID 74 (A): N 119.865 119.865 121.431 -1.566 RESID 74 (A): HA 3.741 3.741 3.582 0.159 RESID 74 (A): CA 55.394 55.394 54.320 1.074 RESID 74 (A): CB 20.409 20.409 17.552 2.857 RESID 74 (A): H 8.593 8.593 7.813 0.780 RESID 75 (S): N 112.870 112.870 113.438 -0.568 RESID 75 (S): HA 3.581 3.581 3.985 -0.404 RESID 75 (S): CA 61.879 61.879 60.977 0.902 RESID 75 (S): CB 62.010 62.010 62.572 -0.562 RESID 75 (S): H 8.501 8.501 7.452 1.049 RESID 76 (S): N 118.492 118.492 117.924 0.568 RESID 76 (S): HA 4.301 4.301 4.189 0.112 RESID 76 (S): CA 62.748 62.748 61.960 0.788 RESID 76 (S): CB 63.013 63.013 62.993 0.020 RESID 76 (S): H 8.152 8.152 7.514 0.638 RESID 77 (M): N 120.358 120.358 120.640 -0.282 RESID 77 (M): HA 3.999 3.999 4.239 -0.240 RESID 77 (M): CA 60.024 60.024 58.964 1.060 RESID 77 (M): CB 34.657 34.657 32.485 2.172 RESID 77 (M): H 8.130 8.130 8.313 -0.183 RESID 78 (A): N 121.547 121.547 123.516 -1.969 RESID 78 (A): HA 3.926 3.926 4.132 -0.206 RESID 78 (A): CA 55.596 55.596 55.313 0.283 RESID 78 (A): CB 20.399 20.399 17.976 2.424 RESID 78 (A): H 8.534 8.534 7.901 0.633 RESID 79 (E): N 116.654 116.654 117.852 -1.198 RESID 79 (E): HA 3.980 3.980 4.060 -0.080 RESID 79 (E): CA 59.402 59.402 59.331 0.070 RESID 79 (E): CB 29.823 29.823 29.555 0.268 RESID 79 (E): H 7.557 7.557 7.674 -0.117 RESID 80 (I): N 118.293 118.293 121.093 -2.800 RESID 80 (I): HA 3.958 3.958 4.007 -0.049 RESID 80 (I): CA 63.785 63.785 64.851 -1.066 RESID 80 (I): CB 38.307 38.307 38.127 0.180 RESID 80 (I): H 7.239 7.239 7.412 -0.173 RESID 81 (A): N 121.511 121.511 122.471 -0.960 RESID 81 (A): HA 3.960 3.960 4.081 -0.121 RESID 81 (A): CA 54.738 54.738 54.442 0.296 RESID 81 (A): CB 17.957 17.957 18.663 -0.706 RESID 81 (A): H 8.595 8.595 8.603 -0.008 RESID 82 (A): N 116.183 116.183 117.186 -1.003 RESID 82 (A): HA 4.288 4.288 4.455 -0.167 RESID 82 (A): CA 52.601 52.601 50.513 2.088 RESID 82 (A): CB 19.394 19.394 19.002 0.392 RESID 82 (A): H 8.001 8.001 7.889 0.112 RESID 83 (S): N 113.212 113.212 116.465 -3.253 RESID 83 (S): HA 4.319 4.319 4.346 -0.027 RESID 83 (S): CA 59.243 59.243 58.758 0.485 RESID 83 (S): CB 63.971 63.971 63.761 0.210 RESID 83 (S): H 7.391 7.391 7.415 -0.024 RESID 84 (E): N 123.385 123.385 125.500 -2.115 RESID 84 (E): HA 4.431 4.431 4.207 0.224 RESID 84 (E): CA 56.656 56.656 57.170 -0.514 RESID 84 (E): CB 30.576 30.576 29.418 1.158 RESID 84 (E): H 8.421 8.421 8.762 -0.341 RESID 85 (E): N 121.674 121.674 120.160 1.514 RESID 85 (E): HA 4.274 4.274 4.251 0.023 RESID 85 (E): CA 57.127 57.127 57.379 -0.252 RESID 85 (E): CB 30.191 30.191 30.052 0.140 RESID 85 (E): H 8.407 8.407 8.149 0.258 RESID 86 (G): N 110.617 110.617 103.885 6.732 RESID 86 (G): CA 45.724 45.724 44.775 0.949 RESID 86 (G): H 8.564 8.564 7.514 1.050 RESID 87 (G): N 108.562 108.562 107.847 0.715 RESID 87 (G): CA 45.466 45.466 44.658 0.808 RESID 87 (G): H 8.257 8.257 8.583 -0.326 RESID 88 (G): N 107.890 107.890 108.575 -0.685 RESID 88 (G): CA 44.884 44.884 45.104 -0.220 RESID 88 (G): H 8.100 8.100 8.109 -0.009 RESID 89 (S): N 115.889 115.889 116.805 -0.916 RESID 89 (S): HA 4.594 4.594 4.379 0.215 RESID 89 (S): CA 57.382 57.382 57.842 -0.460 RESID 89 (S): CB 65.271 65.271 64.272 0.999 RESID 89 (S): H 8.474 8.474 8.111 0.362 RESID 90 (L): N 124.688 124.688 120.026 4.662 RESID 90 (L): HA 4.124 4.124 4.638 -0.514 RESID 90 (L): CA 58.560 58.560 55.446 3.114 RESID 90 (L): CB 41.418 41.418 41.326 0.092 RESID 90 (L): H 8.867 8.867 8.551 0.316 RESID 91 (S): N 114.045 114.045 116.484 -2.439 RESID 91 (S): CA 61.331 61.331 62.652 -1.321 RESID 91 (S): CB 62.080 62.080 62.930 -0.850 RESID 91 (S): H 8.501 8.501 7.625 0.876 RESID 92 (T): N 121.036 121.036 116.489 4.547 RESID 92 (T): HA 4.006 4.006 4.019 -0.013 RESID 92 (T): CA 66.537 66.537 65.453 1.085 RESID 92 (T): CB 68.326 68.326 68.458 -0.132 RESID 92 (T): H 7.818 7.818 8.478 -0.660 RESID 93 (K): N 120.426 120.426 122.021 -1.595 RESID 93 (K): HA 3.789 3.789 3.537 0.252 RESID 93 (K): CA 61.114 61.114 59.085 2.029 RESID 93 (K): CB 33.469 33.469 31.698 1.771 RESID 93 (K): H 8.146 8.146 7.859 0.287 RESID 94 (T): N 111.775 111.775 112.310 -0.535 RESID 94 (T): HA 3.933 3.933 4.107 -0.174 RESID 94 (T): CA 67.228 67.228 66.085 1.143 RESID 94 (T): CB 68.083 68.083 68.373 -0.290 RESID 94 (T): H 8.881 8.881 8.365 0.516 RESID 95 (S): N 119.066 119.066 117.782 1.284 RESID 95 (S): HA 4.397 4.397 4.150 0.247 RESID 95 (S): CA 62.060 62.060 62.096 -0.036 RESID 95 (S): CB 62.693 62.693 62.910 -0.217 RESID 95 (S): H 8.134 8.134 7.796 0.338 RESID 96 (S): N 121.588 121.588 118.512 3.076 RESID 96 (S): HA 4.462 4.462 4.321 0.141 RESID 96 (S): CA 62.623 62.623 62.049 0.574 RESID 96 (S): CB 62.866 62.866 63.373 -0.507 RESID 96 (S): H 8.642 8.642 7.536 1.106 RESID 97 (I): N 122.467 122.467 123.206 -0.739 RESID 97 (I): HA 3.797 3.797 3.763 0.034 RESID 97 (I): CA 66.834 66.834 66.035 0.799 RESID 97 (I): CB 38.715 38.715 37.929 0.786 RESID 97 (I): H 8.482 8.482 8.233 0.249 RESID 98 (A): N 122.100 122.100 121.828 0.272 RESID 98 (A): HA 4.054 4.054 4.047 0.007 RESID 98 (A): CA 56.228 56.228 55.712 0.516 RESID 98 (A): CB 18.417 18.417 18.028 0.389 RESID 98 (A): H 8.437 8.437 8.099 0.338 RESID 99 (S): N 115.737 115.737 115.637 0.100 RESID 99 (S): HA 4.366 4.366 4.230 0.136 RESID 99 (S): CA 62.029 62.029 62.078 -0.049 RESID 99 (S): CB 63.230 63.230 63.014 0.216 RESID 99 (S): H 8.658 8.658 7.786 0.872 RESID 100 (A): N 124.292 124.292 124.810 -0.518 RESID 100 (A): HA 4.245 4.245 3.950 0.295 RESID 100 (A): CA 55.391 55.391 55.227 0.164 RESID 100 (A): CB 18.492 18.492 18.235 0.257 RESID 100 (A): H 8.976 8.976 8.304 0.672 RESID 101 (M): N 119.143 119.143 117.688 1.455 RESID 101 (M): HA 4.054 4.054 4.268 -0.214 RESID 101 (M): CA 61.026 61.026 59.698 1.328 RESID 101 (M): CB 34.483 34.483 32.844 1.639 RESID 101 (M): H 9.063 9.063 8.026 1.037 RESID 102 (S): N 116.778 116.778 116.637 0.141 RESID 102 (S): HA 4.363 4.363 4.164 0.199 RESID 102 (S): CA 63.348 63.348 62.045 1.303 RESID 102 (S): CB 62.593 62.593 62.934 -0.341 RESID 102 (S): H 8.693 8.693 8.237 0.456 RESID 103 (N): N 117.982 117.982 119.821 -1.839 RESID 103 (N): HA 4.464 4.464 4.598 -0.134 RESID 103 (N): CA 56.662 56.662 55.672 0.990 RESID 103 (N): CB 38.517 38.517 38.406 0.111 RESID 103 (N): H 8.108 8.108 8.353 -0.245 RESID 104 (A): N 122.272 122.272 122.850 -0.578 RESID 104 (A): HA 4.240 4.240 4.111 0.129 RESID 104 (A): CA 54.843 54.843 55.199 -0.356 RESID 104 (A): CB 18.233 18.233 18.416 -0.183 RESID 104 (A): H 7.892 7.892 7.939 -0.047 RESID 105 (F): N 119.096 119.096 119.576 -0.480 RESID 105 (F): HA 4.400 4.400 4.642 -0.242 RESID 105 (F): CA 63.843 63.843 59.526 4.317 RESID 105 (F): CB 39.487 39.487 39.264 0.223 RESID 105 (F): H 8.580 8.580 8.688 -0.108 RESID 106 (L): N 121.540 121.540 119.441 2.099 RESID 106 (L): HA 3.736 3.736 4.034 -0.298 RESID 106 (L): CA 59.156 59.156 58.139 1.017 RESID 106 (L): CB 41.335 41.335 41.721 -0.387 RESID 106 (L): H 8.226 8.226 7.581 0.645 RESID 107 (Q): N 114.603 114.603 115.678 -1.075 RESID 107 (Q): HA 4.190 4.190 4.356 -0.166 RESID 107 (Q): CA 57.418 57.418 57.220 0.198 RESID 107 (Q): CB 29.491 29.491 28.139 1.352 RESID 107 (Q): H 8.132 8.132 7.988 0.144 RESID 108 (T): N 108.290 108.290 110.255 -1.965 RESID 108 (T): HA 4.518 4.518 4.492 0.026 RESID 108 (T): CA 62.483 62.483 63.247 -0.764 RESID 108 (T): CB 70.390 70.390 70.244 0.146 RESID 108 (T): H 7.726 7.726 7.475 0.251 RESID 109 (T): N 113.407 113.407 113.240 0.167 RESID 109 (T): HA 4.586 4.586 4.353 0.233 RESID 109 (T): CA 62.325 62.325 62.039 0.286 RESID 109 (T): CB 70.696 70.696 69.772 0.924 RESID 109 (T): H 8.907 8.907 7.764 1.143 RESID 110 (G): N 109.267 109.267 110.449 -1.182 RESID 110 (G): CA 45.568 45.568 45.248 0.320 RESID 110 (G): H 8.361 8.361 8.371 -0.010 RESID 111 (V): N 119.375 119.375 120.842 -1.467 RESID 111 (V): HA 4.255 4.255 4.332 -0.077 RESID 111 (V): CA 60.882 60.882 60.771 0.111 RESID 111 (V): CB 35.436 35.436 33.983 1.454 RESID 111 (V): H 7.784 7.784 7.598 0.186 RESID 112 (V): N 125.327 125.327 124.474 0.853 RESID 112 (V): HA 3.212 3.212 4.530 -1.318 RESID 112 (V): CA 64.479 64.479 61.562 2.917 RESID 112 (V): CB 32.696 32.696 33.301 -0.605 RESID 112 (V): H 8.747 8.747 8.291 0.456 RESID 113 (N): HA 4.502 4.502 4.937 -0.435 RESID 113 (N): CA 50.193 50.193 51.718 -1.526 RESID 113 (N): CB 37.122 37.122 38.619 -1.497 RESID 114 (Q): N 124.067 124.067 128.218 -4.151 RESID 114 (Q): HA 3.937 3.937 4.301 -0.364 RESID 114 (Q): CA 59.418 59.418 60.562 -1.144 RESID 114 (Q): CB 26.547 26.547 27.057 -0.510 RESID 114 (Q): H 8.394 8.394 8.328 0.066 RESID 115 (P): HA 4.250 4.250 4.230 0.020 RESID 115 (P): CA 66.672 66.672 65.840 0.832 RESID 115 (P): CB 31.299 31.299 30.782 0.517 RESID 116 (F): N 117.820 117.820 118.669 -0.849 RESID 116 (F): HA 4.202 4.202 4.204 -0.002 RESID 116 (F): CA 61.331 61.331 60.827 0.504 RESID 116 (F): CB 39.519 39.519 38.761 0.757 RESID 116 (F): H 7.268 7.268 7.919 -0.651 RESID 117 (I): N 119.434 119.434 119.409 0.025 RESID 117 (I): HA 3.534 3.534 3.338 0.196 RESID 117 (I): CA 65.747 65.747 64.930 0.817 RESID 117 (I): CB 38.195 38.195 37.555 0.640 RESID 117 (I): H 7.641 7.641 7.772 -0.131 RESID 118 (N): N 119.834 119.834 117.792 2.042 RESID 118 (N): HA 4.313 4.313 4.539 -0.226 RESID 118 (N): CA 55.701 55.701 55.463 0.238 RESID 118 (N): CB 37.521 37.521 38.012 -0.491 RESID 118 (N): H 8.985 8.985 8.599 0.386 RESID 119 (E): N 121.164 121.164 121.527 -0.363 RESID 119 (E): HA 4.023 4.023 4.559 -0.536 RESID 119 (E): CA 59.637 59.637 58.609 1.028 RESID 119 (E): CB 29.716 29.716 30.036 -0.320 RESID 119 (E): H 8.090 8.090 7.644 0.446 RESID 120 (I): N 117.906 117.906 119.552 -1.646 RESID 120 (I): HA 3.754 3.754 3.678 0.076 RESID 120 (I): CA 62.968 62.968 63.923 -0.955 RESID 120 (I): CB 35.814 35.814 36.773 -0.959 RESID 120 (I): H 8.025 8.025 8.410 -0.385 RESID 121 (T): N 112.720 112.720 113.445 -0.725 RESID 121 (T): HA 3.767 3.767 3.946 -0.179 RESID 121 (T): CA 67.203 67.203 66.541 0.662 RESID 121 (T): CB 68.380 68.380 68.059 0.320 RESID 121 (T): H 8.665 8.665 8.152 0.513 RESID 122 (Q): N 123.165 123.165 121.732 1.433 RESID 122 (Q): HA 4.088 4.088 4.047 0.041 RESID 122 (Q): CA 59.262 59.262 58.980 0.282 RESID 122 (Q): CB 28.161 28.161 28.597 -0.436 RESID 122 (Q): H 8.128 8.128 7.225 0.903 RESID 123 (L): N 120.702 120.702 120.791 -0.089 RESID 123 (L): HA 3.923 3.923 3.620 0.303 RESID 123 (L): CA 58.118 58.118 57.983 0.135 RESID 123 (L): CB 42.990 42.990 41.403 1.587 RESID 123 (L): H 8.173 8.173 8.352 -0.179 RESID 124 (V): N 118.840 118.840 118.143 0.697 RESID 124 (V): HA 3.615 3.615 4.036 -0.421 RESID 124 (V): CA 67.324 67.324 66.074 1.250 RESID 124 (V): CB 31.553 31.553 30.845 0.708 RESID 124 (V): H 8.742 8.742 8.593 0.149 RESID 125 (S): N 112.613 112.613 115.119 -2.506 RESID 125 (S): HA 4.050 4.050 4.228 -0.178 RESID 125 (S): CA 62.568 62.568 61.759 0.809 RESID 125 (S): CB 62.960 62.960 63.074 -0.114 RESID 125 (S): H 7.883 7.883 7.313 0.570 RESID 126 (M): N 120.939 120.939 121.722 -0.783 RESID 126 (M): HA 4.052 4.052 4.138 -0.086 RESID 126 (M): CA 59.009 59.009 58.172 0.837 RESID 126 (M): CB 32.780 32.780 32.466 0.314 RESID 126 (M): H 8.091 8.091 8.261 -0.170 RESID 127 (F): N 118.732 118.732 117.017 1.715 RESID 127 (F): HA 4.465 4.465 4.279 0.186 RESID 127 (F): CA 60.596 60.596 59.750 0.846 RESID 127 (F): CB 38.911 38.911 38.313 0.598 RESID 127 (F): H 8.755 8.755 8.389 0.366 RESID 128 (A): N 121.647 121.647 120.510 1.137 RESID 128 (A): HA 4.217 4.217 4.073 0.144 RESID 128 (A): CA 54.504 54.504 54.337 0.167 RESID 128 (A): CB 19.557 19.557 19.122 0.435 RESID 128 (A): H 8.638 8.638 7.508 1.130 RESID 129 (Q): N 115.892 115.892 118.968 -3.076 RESID 129 (Q): HA 4.223 4.223 4.153 0.070 RESID 129 (Q): CA 57.240 57.240 58.081 -0.841 RESID 129 (Q): CB 29.377 29.377 28.516 0.861 RESID 129 (Q): H 7.789 7.789 8.100 -0.311 RESID 130 (A): N 122.349 122.349 120.014 2.335 RESID 130 (A): HA 4.271 4.271 4.466 -0.195 RESID 130 (A): CA 53.907 53.907 51.148 2.759 RESID 130 (A): CB 18.985 18.985 18.887 0.098 RESID 130 (A): H 7.791 7.791 7.648 0.143 RESID 131 (G): N 106.497 106.497 108.779 -2.282 RESID 131 (G): CA 45.772 45.772 45.209 0.563 RESID 131 (G): H 8.157 8.157 7.921 0.236 RESID 132 (M): N 119.229 119.229 115.877 3.352 RESID 132 (M): HA 4.473 4.473 4.654 -0.181 RESID 132 (M): CA 55.973 55.973 55.114 0.859 RESID 132 (M): CB 33.129 33.129 33.250 -0.121 RESID 132 (M): H 7.929 7.929 7.900 0.029 RESID 133 (N): N 118.982 118.982 119.363 -0.381 RESID 133 (N): HA 4.741 4.741 4.833 -0.092 RESID 133 (N): CA 53.368 53.368 53.234 0.134 RESID 133 (N): CB 39.349 39.349 41.439 -2.090 RESID 133 (N): H 8.334 8.334 7.816 0.518 RESID 134 (D): N 120.983 120.983 123.238 -2.255 RESID 134 (D): HA 4.643 4.643 4.561 0.082 RESID 134 (D): CA 54.507 54.507 53.915 0.592 RESID 134 (D): CB 41.283 41.283 40.972 0.311 RESID 134 (D): H 8.282 8.282 8.552 -0.270 RESID 135 (V): N 119.922 119.922 121.892 -1.970 RESID 135 (V): HA 4.197 4.197 4.024 0.173 RESID 135 (V): CA 62.327 62.327 63.480 -1.153 RESID 135 (V): CB 32.714 32.714 31.094 1.620 RESID 135 (V): H 8.080 8.080 7.724 0.356 RESID 136 (S): N 119.994 119.994 119.305 0.689 RESID 136 (S): HA 4.459 4.459 4.102 0.357 RESID 136 (S): CA 58.412 58.412 59.206 -0.795 RESID 136 (S): CB 64.068 64.068 62.264 1.804 RESID 136 (S): H 8.397 8.397 8.871 -0.474 N HA C CA CB H RESID 4 (N): 7.032 ----- ----- 0.337 ----- -0.461 RESID 6 (H): ----- -0.284 ----- 1.427 -0.486 ----- RESID 7 (T): -1.401 -0.012 ----- 2.780 0.026 -0.258 RESID 8 (T): -0.021 0.035 ----- -0.669 0.812 -0.017 RESID 9 (P): ----- -0.125 ----- -1.145 0.118 ----- RESID 10 (W): -2.225 0.264 ----- -1.763 2.922 -0.153 RESID 11 (T): -7.005 -0.342 ----- 0.504 0.061 -0.311 RESID 12 (N): -1.518 0.020 ----- 0.329 0.848 -0.141 RESID 13 (P): ----- -0.236 ----- -0.158 0.208 ----- RESID 14 (G): 4.368 ----- ----- 0.179 ----- -0.561 RESID 15 (L): 2.085 0.241 ----- 0.790 -0.069 0.356 RESID 16 (A): -1.283 -0.062 ----- 0.630 1.323 -0.060 RESID 17 (E): -0.691 -0.065 ----- 0.485 0.775 -0.344 RESID 18 (N): -0.502 -0.006 ----- -0.413 -0.540 0.418 RESID 19 (F): -1.103 -0.416 ----- 0.464 0.341 0.665 RESID 20 (M): 0.853 0.605 ----- -0.224 0.533 0.491 RESID 21 (N): -0.354 0.047 ----- -0.647 -0.430 0.364 RESID 22 (S): -0.757 0.016 ----- 0.079 -0.138 -0.218 RESID 23 (F): 0.657 -0.080 ----- -0.466 0.070 0.475 RESID 24 (M): -2.169 0.378 ----- -3.367 -2.097 -0.254 RESID 25 (Q): 3.424 0.022 ----- 0.426 0.086 -0.175 RESID 26 (G): 0.252 ----- ----- 0.644 ----- 0.123 RESID 27 (L): -0.842 -0.168 ----- 0.670 1.747 0.037 RESID 28 (S): -4.057 0.017 ----- 0.875 0.330 -0.633 RESID 29 (S): -1.096 0.274 ----- -1.288 0.879 -0.090 RESID 30 (M): 0.318 0.117 ----- 0.152 -0.493 0.086 RESID 31 (P): ----- 0.064 ----- 0.240 -0.308 ----- RESID 32 (G): 0.764 ----- ----- 0.297 ----- -0.213 RESID 33 (F): -2.043 0.232 ----- -0.468 0.818 0.192 RESID 34 (T): -0.468 -0.105 ----- 0.539 -0.618 0.742 RESID 35 (A): -2.903 0.032 ----- 0.978 -0.460 0.226 RESID 36 (S): -0.080 0.183 ----- 0.552 -0.337 -0.077 RESID 37 (Q): 0.558 0.029 ----- 0.862 0.664 -0.057 RESID 38 (L): 0.839 -0.144 ----- 0.708 -0.023 0.748 RESID 39 (D): 2.514 0.098 ----- 0.090 -0.407 0.332 RESID 40 (D): 3.030 0.041 ----- 1.203 -0.821 0.457 RESID 41 (M): 2.261 0.084 ----- -1.562 -0.991 0.534 RESID 42 (S): 0.867 0.060 ----- 0.063 0.291 0.348 RESID 43 (T): -0.275 -0.038 ----- -0.346 -0.001 0.558 RESID 44 (I): 1.222 0.250 ----- -0.900 0.472 -0.136 RESID 45 (A): 5.939 0.019 ----- 1.617 0.706 0.760 RESID 46 (Q): -0.801 -0.252 ----- 1.085 -1.312 0.658 RESID 47 (S): -0.374 0.040 ----- -0.168 -0.268 -0.342 RESID 48 (M): 0.281 -0.028 ----- -0.150 -0.832 0.178 RESID 49 (V): 0.491 -0.413 ----- 1.649 0.685 -0.244 RESID 50 (Q): -1.708 0.117 ----- 0.079 0.784 -0.430 RESID 51 (S): 0.505 0.059 ----- 0.456 0.278 0.475 RESID 52 (I): 1.166 -0.086 ----- -0.058 0.433 0.703 RESID 53 (Q): 0.240 -0.066 ----- 0.816 -0.124 -0.002 RESID 54 (S): -0.415 0.056 ----- 0.011 -0.165 0.274 RESID 55 (L): -1.329 0.011 ----- 0.007 0.626 0.110 RESID 56 (A): 1.781 0.043 ----- 0.337 -0.235 -0.279 RESID 57 (A): 0.919 0.129 ----- 0.062 0.128 0.342 RESID 58 (Q): -2.549 0.018 ----- 0.849 0.589 -0.217 RESID 59 (G): -0.605 ----- ----- 0.992 ----- 0.154 RESID 60 (R): -1.621 -0.198 ----- 0.476 0.042 0.599 RESID 61 (T): -2.748 0.347 ----- 1.312 -1.521 -0.314 RESID 62 (S): 3.618 0.530 ----- -2.532 1.460 -0.265 RESID 63 (P): ----- 0.006 ----- 0.513 0.366 ----- RESID 64 (N): ----- 0.107 ----- -0.534 0.284 ----- RESID 65 (K): 0.920 0.040 ----- -0.140 0.682 -0.075 RESID 66 (L): -1.185 -0.241 ----- -0.081 0.618 0.510 RESID 67 (Q): 2.032 0.017 ----- 1.109 -0.101 0.464 RESID 68 (A): -1.199 -0.003 ----- 0.414 -0.323 -0.108 RESID 69 (L): 2.411 0.123 ----- 0.840 0.333 -0.730 RESID 70 (N): 2.183 -0.563 ----- 0.657 -0.230 0.557 RESID 71 (M): 1.436 -0.375 ----- 2.621 -0.737 0.664 RESID 72 (A): -1.138 0.010 ----- 0.391 -0.688 0.908 RESID 73 (F): 4.018 0.219 ----- 1.099 2.045 0.650 RESID 74 (A): -1.566 0.159 ----- 1.074 2.857 0.780 RESID 75 (S): -0.568 -0.404 ----- 0.902 -0.562 1.049 RESID 76 (S): 0.568 0.112 ----- 0.788 0.020 0.638 RESID 77 (M): -0.282 -0.240 ----- 1.060 2.172 -0.183 RESID 78 (A): -1.969 -0.206 ----- 0.283 2.424 0.633 RESID 79 (E): -1.198 -0.080 ----- 0.070 0.268 -0.117 RESID 80 (I): -2.800 -0.049 ----- -1.066 0.180 -0.173 RESID 81 (A): -0.960 -0.121 ----- 0.296 -0.706 -0.008 RESID 82 (A): -1.003 -0.167 ----- 2.088 0.392 0.112 RESID 83 (S): -3.253 -0.027 ----- 0.485 0.210 -0.024 RESID 84 (E): -2.115 0.224 ----- -0.514 1.158 -0.341 RESID 85 (E): 1.514 0.023 ----- -0.252 0.140 0.258 RESID 86 (G): 6.732 ----- ----- 0.949 ----- 1.050 RESID 87 (G): 0.715 ----- ----- 0.808 ----- -0.326 RESID 88 (G): -0.685 ----- ----- -0.220 ----- -0.009 RESID 89 (S): -0.916 0.215 ----- -0.460 0.999 0.362 RESID 90 (L): 4.662 -0.514 ----- 3.114 0.092 0.316 RESID 91 (S): -2.439 ----- ----- -1.321 -0.850 0.876 RESID 92 (T): 4.547 -0.013 ----- 1.085 -0.132 -0.660 RESID 93 (K): -1.595 0.252 ----- 2.029 1.771 0.287 RESID 94 (T): -0.535 -0.174 ----- 1.143 -0.290 0.516 RESID 95 (S): 1.284 0.247 ----- -0.036 -0.217 0.338 RESID 96 (S): 3.076 0.141 ----- 0.574 -0.507 1.106 RESID 97 (I): -0.739 0.034 ----- 0.799 0.786 0.249 RESID 98 (A): 0.272 0.007 ----- 0.516 0.389 0.338 RESID 99 (S): 0.100 0.136 ----- -0.049 0.216 0.872 RESID 100 (A): -0.518 0.295 ----- 0.164 0.257 0.672 RESID 101 (M): 1.455 -0.214 ----- 1.328 1.639 1.037 RESID 102 (S): 0.141 0.199 ----- 1.303 -0.341 0.456 RESID 103 (N): -1.839 -0.134 ----- 0.990 0.111 -0.245 RESID 104 (A): -0.578 0.129 ----- -0.356 -0.183 -0.047 RESID 105 (F): -0.480 -0.242 ----- 4.317 0.223 -0.108 RESID 106 (L): 2.099 -0.298 ----- 1.017 -0.387 0.645 RESID 107 (Q): -1.075 -0.166 ----- 0.198 1.352 0.144 RESID 108 (T): -1.965 0.026 ----- -0.764 0.146 0.251 RESID 109 (T): 0.167 0.233 ----- 0.286 0.924 1.143 RESID 110 (G): -1.182 ----- ----- 0.320 ----- -0.010 RESID 111 (V): -1.467 -0.077 ----- 0.111 1.454 0.186 RESID 112 (V): 0.853 -1.318 ----- 2.917 -0.605 0.456 RESID 113 (N): ----- -0.435 ----- -1.526 -1.497 ----- RESID 114 (Q): -4.151 -0.364 ----- -1.144 -0.510 0.066 RESID 115 (P): ----- 0.020 ----- 0.832 0.517 ----- RESID 116 (F): -0.849 -0.002 ----- 0.504 0.757 -0.651 RESID 117 (I): 0.025 0.196 ----- 0.817 0.640 -0.131 RESID 118 (N): 2.042 -0.226 ----- 0.238 -0.491 0.386 RESID 119 (E): -0.363 -0.536 ----- 1.028 -0.320 0.446 RESID 120 (I): -1.646 0.076 ----- -0.955 -0.959 -0.385 RESID 121 (T): -0.725 -0.179 ----- 0.662 0.320 0.513 RESID 122 (Q): 1.433 0.041 ----- 0.282 -0.436 0.903 RESID 123 (L): -0.089 0.303 ----- 0.135 1.587 -0.179 RESID 124 (V): 0.697 -0.421 ----- 1.250 0.708 0.149 RESID 125 (S): -2.506 -0.178 ----- 0.809 -0.114 0.570 RESID 126 (M): -0.783 -0.086 ----- 0.837 0.314 -0.170 RESID 127 (F): 1.715 0.186 ----- 0.846 0.598 0.366 RESID 128 (A): 1.137 0.144 ----- 0.167 0.435 1.130 RESID 129 (Q): -3.076 0.070 ----- -0.841 0.861 -0.311 RESID 130 (A): 2.335 -0.195 ----- 2.759 0.098 0.143 RESID 131 (G): -2.282 ----- ----- 0.563 ----- 0.236 RESID 132 (M): 3.352 -0.181 ----- 0.859 -0.121 0.029 RESID 133 (N): -0.381 -0.092 ----- 0.134 -2.090 0.518 RESID 134 (D): -2.255 0.082 ----- 0.592 0.311 -0.270 RESID 135 (V): -1.970 0.173 ----- -1.153 1.620 0.356 RESID 136 (S): 0.689 0.357 ----- -0.795 1.804 -0.474 DATA CS_STAT_INFO N RMS: 2.144 ppm Count: 124 Average Difference: -0.011 +/- 2.152 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 139 Average Difference: -0.010 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 133 Average Difference: -0.377 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 122 Average Difference: -0.230 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 124 Average Difference: -0.192 +/- 0.434 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 44.984 0.286 RESID 4 (N): N 124.122 124.122 120.201 3.921 RESID 4 (N): CA 54.827 54.827 53.398 1.429 RESID 4 (N): H 7.979 7.979 8.709 -0.730 RESID 6 (H): HA 4.692 4.692 4.794 -0.102 RESID 6 (H): CA 56.068 56.068 55.157 0.910 RESID 6 (H): CB 31.102 31.102 31.006 0.096 RESID 7 (T): N 115.462 115.462 121.672 -6.210 RESID 7 (T): HA 4.312 4.312 4.262 0.050 RESID 7 (T): CA 62.316 62.316 62.598 -0.282 RESID 7 (T): CB 69.849 69.849 68.669 1.180 RESID 7 (T): H 8.132 8.132 8.370 -0.238 RESID 8 (T): N 115.752 115.752 120.785 -5.033 RESID 8 (T): HA 4.164 4.164 4.072 0.092 RESID 8 (T): CA 58.419 58.419 58.890 -0.471 RESID 8 (T): CB 69.385 69.385 68.589 0.796 RESID 8 (T): H 7.981 7.981 7.964 0.017 RESID 9 (P): HA 3.952 3.952 4.137 -0.185 RESID 9 (P): CA 63.035 63.035 64.059 -1.024 RESID 9 (P): CB 30.659 30.659 30.462 0.197 RESID 10 (W): N 111.703 111.703 113.954 -2.251 RESID 10 (W): HA 4.896 4.896 4.581 0.315 RESID 10 (W): CA 54.469 54.469 56.411 -1.942 RESID 10 (W): CB 31.246 31.246 28.752 2.494 RESID 10 (W): H 6.710 6.710 6.836 -0.126 RESID 11 (T): N 106.459 106.459 109.440 -2.981 RESID 11 (T): HA 3.893 3.893 4.173 -0.280 RESID 11 (T): CA 64.050 64.050 64.313 -0.263 RESID 11 (T): CB 69.312 69.312 69.053 0.259 RESID 11 (T): H 7.197 7.197 7.671 -0.474 RESID 12 (N): N 116.465 116.465 119.478 -3.013 RESID 12 (N): HA 5.108 5.108 5.091 0.017 RESID 12 (N): CA 51.325 51.325 50.368 0.957 RESID 12 (N): CB 40.629 40.629 40.342 0.287 RESID 12 (N): H 7.285 7.285 7.391 -0.106 RESID 13 (P): HA 4.199 4.199 4.299 -0.100 RESID 13 (P): CA 65.511 65.511 65.686 -0.175 RESID 13 (P): CB 32.552 32.552 32.146 0.406 RESID 14 (G): N 109.155 109.155 104.996 4.159 RESID 14 (G): CA 47.154 47.154 46.812 0.342 RESID 14 (G): H 8.364 8.364 8.853 -0.489 RESID 15 (L): N 124.654 124.654 123.367 1.287 RESID 15 (L): HA 4.337 4.337 4.209 0.128 RESID 15 (L): CA 57.547 57.547 56.927 0.620 RESID 15 (L): CB 41.670 41.670 41.754 -0.084 RESID 15 (L): H 7.910 7.910 7.396 0.514 RESID 16 (A): N 121.271 121.271 121.825 -0.554 RESID 16 (A): HA 4.004 4.004 4.056 -0.052 RESID 16 (A): CA 56.430 56.430 55.644 0.786 RESID 16 (A): CB 19.453 19.453 18.203 1.250 RESID 16 (A): H 8.440 8.440 8.662 -0.222 RESID 17 (E): N 117.125 117.125 119.908 -2.783 RESID 17 (E): HA 3.961 3.961 4.003 -0.042 RESID 17 (E): CA 59.613 59.613 59.805 -0.192 RESID 17 (E): CB 30.002 30.002 29.765 0.237 RESID 17 (E): H 7.971 7.971 8.115 -0.144 RESID 18 (N): N 118.526 118.526 118.058 0.468 RESID 18 (N): HA 4.543 4.543 4.523 0.020 RESID 18 (N): CA 56.296 56.296 56.167 0.129 RESID 18 (N): CB 38.322 38.322 38.401 -0.079 RESID 18 (N): H 8.071 8.071 8.024 0.047 RESID 19 (F): N 122.197 122.197 123.168 -0.971 RESID 19 (F): HA 3.875 3.875 4.350 -0.475 RESID 19 (F): CA 62.300 62.300 61.545 0.755 RESID 19 (F): CB 39.499 39.499 39.262 0.237 RESID 19 (F): H 9.658 9.658 8.556 1.102 RESID 20 (M): N 118.488 118.488 118.929 -0.441 RESID 20 (M): HA 4.432 4.432 3.888 0.544 RESID 20 (M): CA 57.732 57.732 57.841 -0.109 RESID 20 (M): CB 31.999 31.999 31.551 0.448 RESID 20 (M): H 8.874 8.874 8.687 0.187 RESID 21 (N): N 118.434 118.434 119.589 -1.155 RESID 21 (N): HA 4.539 4.539 4.378 0.161 RESID 21 (N): CA 56.268 56.268 56.545 -0.277 RESID 21 (N): CB 37.986 37.986 38.407 -0.421 RESID 21 (N): H 8.468 8.468 8.833 -0.365 RESID 22 (S): N 116.181 116.181 116.688 -0.507 RESID 22 (S): HA 4.193 4.193 4.144 0.049 RESID 22 (S): CA 62.195 62.195 61.812 0.383 RESID 22 (S): CB 62.997 62.997 63.106 -0.109 RESID 22 (S): H 7.936 7.936 7.866 0.070 RESID 23 (F): N 125.045 125.045 124.191 0.854 RESID 23 (F): HA 4.014 4.014 4.170 -0.156 RESID 23 (F): CA 60.463 60.463 61.023 -0.560 RESID 23 (F): CB 38.969 38.969 38.882 0.087 RESID 23 (F): H 9.054 9.054 8.129 0.925 RESID 24 (M): N 117.336 117.336 117.475 -0.139 RESID 24 (M): HA 4.029 4.029 3.725 0.304 RESID 24 (M): CA 56.117 56.117 58.049 -1.932 RESID 24 (M): CB 30.378 30.378 31.446 -1.068 RESID 24 (M): H 8.314 8.314 8.531 -0.217 RESID 25 (Q): N 120.286 120.286 119.452 0.834 RESID 25 (Q): HA 3.982 3.982 3.931 0.051 RESID 25 (Q): CA 59.206 59.206 59.103 0.103 RESID 25 (Q): CB 28.304 28.304 28.553 -0.249 RESID 25 (Q): H 8.044 8.044 8.454 -0.410 RESID 26 (G): N 107.817 107.817 107.569 0.248 RESID 26 (G): CA 47.018 47.018 46.388 0.630 RESID 26 (G): H 8.101 8.101 7.766 0.335 RESID 27 (L): N 122.926 122.926 122.833 0.093 RESID 27 (L): HA 3.786 3.786 4.016 -0.230 RESID 27 (L): CA 57.394 57.394 56.778 0.616 RESID 27 (L): CB 42.108 42.108 41.253 0.855 RESID 27 (L): H 8.391 8.391 8.299 0.092 RESID 28 (S): N 109.497 109.497 113.538 -4.041 RESID 28 (S): HA 4.150 4.150 4.225 -0.075 RESID 28 (S): CA 61.223 61.223 60.093 1.130 RESID 28 (S): CB 63.390 63.390 62.809 0.581 RESID 28 (S): H 7.519 7.519 8.038 -0.519 RESID 29 (S): N 114.590 114.590 115.551 -0.961 RESID 29 (S): HA 4.739 4.739 4.523 0.216 RESID 29 (S): CA 58.035 58.035 58.867 -0.832 RESID 29 (S): CB 64.626 64.626 64.033 0.593 RESID 29 (S): H 7.451 7.451 7.498 -0.047 RESID 30 (M): N 122.408 122.408 122.047 0.361 RESID 30 (M): HA 4.946 4.946 4.836 0.110 RESID 30 (M): CA 53.633 53.633 53.060 0.573 RESID 30 (M): CB 32.300 32.300 32.764 -0.464 RESID 30 (M): H 7.659 7.659 7.634 0.025 RESID 31 (P): HA 4.668 4.668 4.565 0.103 RESID 31 (P): CA 62.950 62.950 63.238 -0.288 RESID 31 (P): CB 32.812 32.812 32.742 0.070 RESID 32 (G): N 106.245 106.245 107.903 -1.658 RESID 32 (G): CA 45.791 45.791 44.619 1.172 RESID 32 (G): H 8.407 8.407 8.481 -0.074 RESID 33 (F): N 116.330 116.330 120.179 -3.849 RESID 33 (F): HA 5.157 5.157 4.907 0.250 RESID 33 (F): CA 56.933 56.933 57.187 -0.254 RESID 33 (F): CB 42.112 42.112 41.235 0.877 RESID 33 (F): H 7.865 7.865 7.559 0.306 RESID 34 (T): N 113.680 113.680 113.824 -0.144 RESID 34 (T): HA 4.544 4.544 4.496 0.048 RESID 34 (T): CA 60.409 60.409 60.711 -0.302 RESID 34 (T): CB 70.714 70.714 72.165 -1.451 RESID 34 (T): H 8.895 8.895 8.003 0.892 RESID 35 (A): N 123.074 123.074 126.202 -3.128 RESID 35 (A): HA 4.085 4.085 4.009 0.076 RESID 35 (A): CA 55.897 55.897 55.525 0.372 RESID 35 (A): CB 18.168 18.168 18.317 -0.149 RESID 35 (A): H 8.880 8.880 8.722 0.158 RESID 36 (S): N 112.915 112.915 113.522 -0.607 RESID 36 (S): HA 4.273 4.273 4.133 0.140 RESID 36 (S): CA 61.473 61.473 61.520 -0.047 RESID 36 (S): CB 62.441 62.441 62.858 -0.416 RESID 36 (S): H 8.413 8.413 8.419 -0.006 RESID 37 (Q): N 121.627 121.627 120.906 0.721 RESID 37 (Q): HA 4.276 4.276 4.224 0.052 RESID 37 (Q): CA 58.708 58.708 58.506 0.202 RESID 37 (Q): CB 29.193 29.193 28.736 0.457 RESID 37 (Q): H 7.639 7.639 7.698 -0.059 RESID 38 (L): N 119.757 119.757 120.759 -1.002 RESID 38 (L): HA 3.827 3.827 3.834 -0.007 RESID 38 (L): CA 57.999 57.999 57.564 0.435 RESID 38 (L): CB 41.026 41.026 41.224 -0.198 RESID 38 (L): H 8.351 8.351 8.200 0.151 RESID 39 (D): N 122.097 122.097 120.217 1.880 RESID 39 (D): HA 4.436 4.436 4.257 0.179 RESID 39 (D): CA 57.780 57.780 58.694 -0.915 RESID 39 (D): CB 40.372 40.372 40.759 -0.387 RESID 39 (D): H 7.962 7.962 7.977 -0.015 RESID 40 (D): N 122.033 122.033 118.943 3.090 RESID 40 (D): HA 4.490 4.490 4.417 0.073 RESID 40 (D): CA 57.890 57.890 56.893 0.997 RESID 40 (D): CB 40.260 40.260 41.079 -0.819 RESID 40 (D): H 8.052 8.052 7.504 0.548 RESID 41 (M): N 121.130 121.130 118.966 2.164 RESID 41 (M): HA 4.191 4.191 4.029 0.162 RESID 41 (M): CA 57.798 57.798 59.928 -2.130 RESID 41 (M): CB 31.529 31.529 32.463 -0.934 RESID 41 (M): H 8.708 8.708 8.015 0.693 RESID 42 (S): N 116.303 116.303 113.429 2.874 RESID 42 (S): HA 4.301 4.301 4.281 0.020 RESID 42 (S): CA 62.145 62.145 61.232 0.913 RESID 42 (S): CB 62.835 62.835 62.825 0.010 RESID 42 (S): H 8.364 8.364 8.332 0.032 RESID 43 (T): N 119.136 119.136 118.450 0.686 RESID 43 (T): HA 4.051 4.051 4.214 -0.163 RESID 43 (T): CA 66.673 66.673 65.119 1.554 RESID 43 (T): CB 68.635 68.635 69.433 -0.798 RESID 43 (T): H 7.944 7.944 7.548 0.396 RESID 44 (I): N 122.789 122.789 123.121 -0.332 RESID 44 (I): HA 3.948 3.948 3.938 0.010 RESID 44 (I): CA 64.647 64.647 65.335 -0.688 RESID 44 (I): CB 38.047 38.047 37.555 0.492 RESID 44 (I): H 7.856 7.856 8.406 -0.550 RESID 45 (A): N 124.903 124.903 119.768 5.135 RESID 45 (A): HA 4.134 4.134 4.181 -0.047 RESID 45 (A): CA 56.079 56.079 54.451 1.628 RESID 45 (A): CB 18.978 18.978 18.487 0.491 RESID 45 (A): H 8.868 8.868 8.181 0.687 RESID 46 (Q): N 116.435 116.435 115.641 0.794 RESID 46 (Q): HA 4.064 4.064 4.352 -0.288 RESID 46 (Q): CA 58.973 58.973 57.637 1.336 RESID 46 (Q): CB 28.320 28.320 29.969 -1.649 RESID 46 (Q): H 8.253 8.253 7.937 0.316 RESID 47 (S): N 116.211 116.211 117.927 -1.716 RESID 47 (S): HA 4.249 4.249 4.300 -0.051 RESID 47 (S): CA 61.766 61.766 60.897 0.869 RESID 47 (S): CB 62.874 62.874 63.335 -0.461 RESID 47 (S): H 8.242 8.242 8.588 -0.346 RESID 48 (M): N 122.179 122.179 123.338 -1.159 RESID 48 (M): HA 4.109 4.109 4.154 -0.045 RESID 48 (M): CA 57.695 57.695 57.845 -0.150 RESID 48 (M): CB 31.370 31.370 32.066 -0.696 RESID 48 (M): H 8.198 8.198 7.857 0.341 RESID 49 (V): N 118.918 118.918 119.369 -0.451 RESID 49 (V): HA 3.279 3.279 3.587 -0.308 RESID 49 (V): CA 67.937 67.937 67.248 0.689 RESID 49 (V): CB 31.553 31.553 31.275 0.278 RESID 49 (V): H 7.791 7.791 8.108 -0.317 RESID 50 (Q): N 118.407 118.407 119.382 -0.975 RESID 50 (Q): HA 4.092 4.092 3.905 0.187 RESID 50 (Q): CA 59.126 59.126 59.407 -0.281 RESID 50 (Q): CB 28.203 28.203 28.299 -0.096 RESID 50 (Q): H 8.206 8.206 8.415 -0.209 RESID 51 (S): N 117.680 117.680 116.544 1.136 RESID 51 (S): HA 4.209 4.209 4.155 0.054 RESID 51 (S): CA 62.766 62.766 62.732 0.034 RESID 51 (S): CB 63.014 63.014 62.732 0.282 RESID 51 (S): H 8.394 8.394 8.030 0.364 RESID 52 (I): N 123.233 123.233 122.452 0.781 RESID 52 (I): HA 3.563 3.563 3.638 -0.075 RESID 52 (I): CA 64.881 64.881 65.348 -0.467 RESID 52 (I): CB 37.871 37.871 37.444 0.427 RESID 52 (I): H 8.135 8.135 7.671 0.464 RESID 53 (Q): N 119.911 119.911 119.003 0.908 RESID 53 (Q): HA 3.925 3.925 4.095 -0.170 RESID 53 (Q): CA 59.571 59.571 58.648 0.923 RESID 53 (Q): CB 27.933 27.933 28.147 -0.214 RESID 53 (Q): H 8.600 8.600 8.535 0.065 RESID 54 (S): N 115.414 115.414 114.428 0.986 RESID 54 (S): HA 4.308 4.308 4.459 -0.151 RESID 54 (S): CA 61.468 61.468 60.646 0.822 RESID 54 (S): CB 62.950 62.950 63.920 -0.970 RESID 54 (S): H 8.304 8.304 7.572 0.732 RESID 55 (L): N 121.576 121.576 123.708 -2.132 RESID 55 (L): HA 4.065 4.065 4.095 -0.030 RESID 55 (L): CA 57.713 57.713 57.680 0.033 RESID 55 (L): CB 42.353 42.353 41.882 0.471 RESID 55 (L): H 7.881 7.881 8.316 -0.435 RESID 56 (A): N 121.244 121.244 117.742 3.502 RESID 56 (A): HA 4.232 4.232 4.345 -0.113 RESID 56 (A): CA 54.401 54.401 53.349 1.052 RESID 56 (A): CB 18.262 18.262 18.447 -0.185 RESID 56 (A): H 8.007 8.007 8.118 -0.111 RESID 57 (A): N 121.370 121.370 122.661 -1.291 RESID 57 (A): HA 4.213 4.213 4.301 -0.088 RESID 57 (A): CA 54.516 54.516 53.586 0.930 RESID 57 (A): CB 18.540 18.540 19.961 -1.421 RESID 57 (A): H 8.026 8.026 7.625 0.401 RESID 58 (Q): N 114.464 114.464 117.070 -2.606 RESID 58 (Q): HA 4.344 4.344 4.646 -0.302 RESID 58 (Q): CA 56.027 56.027 54.944 1.083 RESID 58 (Q): CB 29.687 29.687 29.214 0.473 RESID 58 (Q): H 7.759 7.759 8.247 -0.488 RESID 59 (G): N 108.318 108.318 109.766 -1.448 RESID 59 (G): CA 46.136 46.136 44.509 1.627 RESID 59 (G): H 7.905 7.905 7.635 0.270 RESID 60 (R): N 118.325 118.325 120.072 -1.747 RESID 60 (R): HA 4.526 4.526 4.599 -0.073 RESID 60 (R): CA 55.728 55.728 55.154 0.574 RESID 60 (R): CB 31.690 31.690 30.421 1.269 RESID 60 (R): H 8.097 8.097 8.387 -0.290 RESID 61 (T): N 116.640 116.640 120.524 -3.884 RESID 61 (T): HA 4.782 4.782 4.438 0.344 RESID 61 (T): CA 63.339 63.339 62.284 1.055 RESID 61 (T): CB 68.819 68.819 68.928 -0.109 RESID 61 (T): H 8.038 8.038 8.483 -0.445 RESID 62 (S): N 119.882 119.882 117.166 2.716 RESID 62 (S): HA 4.899 4.899 4.250 0.649 RESID 62 (S): CA 56.263 56.263 59.291 -3.029 RESID 62 (S): CB 63.827 63.827 61.230 2.597 RESID 62 (S): H 7.792 7.792 8.087 -0.295 RESID 63 (P): HA 4.299 4.299 4.205 0.094 RESID 63 (P): CA 65.816 65.816 65.761 0.055 RESID 63 (P): CB 32.217 32.217 31.809 0.408 RESID 64 (N): HA 4.547 4.547 4.514 0.033 RESID 64 (N): CA 56.195 56.195 56.282 -0.088 RESID 64 (N): CB 38.070 38.070 38.220 -0.150 RESID 65 (K): N 121.063 121.063 120.175 0.888 RESID 65 (K): HA 4.182 4.182 4.171 0.011 RESID 65 (K): CA 58.552 58.552 57.928 0.624 RESID 65 (K): CB 32.707 32.707 31.949 0.758 RESID 65 (K): H 7.762 7.762 7.812 -0.050 RESID 66 (L): N 119.082 119.082 119.593 -0.511 RESID 66 (L): HA 4.063 4.063 4.317 -0.254 RESID 66 (L): CA 57.998 57.998 57.741 0.257 RESID 66 (L): CB 41.461 41.461 41.109 0.352 RESID 66 (L): H 7.934 7.934 7.754 0.180 RESID 67 (Q): N 119.220 119.220 117.912 1.308 RESID 67 (Q): HA 4.207 4.207 4.836 -0.629 RESID 67 (Q): CA 59.087 59.087 57.730 1.357 RESID 67 (Q): CB 28.215 28.215 28.401 -0.186 RESID 67 (Q): H 8.201 8.201 7.737 0.464 RESID 68 (A): N 121.749 121.749 122.896 -1.147 RESID 68 (A): HA 4.179 4.179 4.254 -0.075 RESID 68 (A): CA 55.275 55.275 54.672 0.603 RESID 68 (A): CB 18.105 18.105 18.466 -0.361 RESID 68 (A): H 7.739 7.739 7.497 0.242 RESID 69 (L): N 120.591 120.591 118.360 2.231 RESID 69 (L): HA 3.995 3.995 3.851 0.144 RESID 69 (L): CA 57.974 57.974 57.688 0.286 RESID 69 (L): CB 41.338 41.338 41.577 -0.239 RESID 69 (L): H 7.888 7.888 8.366 -0.478 RESID 70 (N): N 119.586 119.586 116.754 2.832 RESID 70 (N): HA 4.531 4.531 5.230 -0.699 RESID 70 (N): CA 57.020 57.020 56.387 0.633 RESID 70 (N): CB 38.848 38.848 39.341 -0.493 RESID 70 (N): H 8.356 8.356 8.253 0.103 RESID 71 (M): N 117.354 117.354 115.345 2.009 RESID 71 (M): HA 4.271 4.271 4.838 -0.567 RESID 71 (M): CA 59.088 59.088 57.275 1.813 RESID 71 (M): CB 32.746 32.746 33.349 -0.603 RESID 71 (M): H 8.207 8.207 7.509 0.698 RESID 72 (A): N 123.354 123.354 124.894 -1.540 RESID 72 (A): HA 4.074 4.074 3.894 0.180 RESID 72 (A): CA 55.127 55.127 54.990 0.137 RESID 72 (A): CB 18.157 18.157 18.493 -0.336 RESID 72 (A): H 8.075 8.075 7.572 0.503 RESID 73 (F): N 120.968 120.968 116.956 4.012 RESID 73 (F): HA 4.518 4.518 4.288 0.230 RESID 73 (F): CA 59.432 59.432 58.504 0.928 RESID 73 (F): CB 39.597 39.597 37.733 1.864 RESID 73 (F): H 8.546 8.546 7.915 0.631 RESID 74 (A): N 119.865 119.865 121.942 -2.077 RESID 74 (A): HA 3.741 3.741 3.595 0.146 RESID 74 (A): CA 55.394 55.394 54.735 0.659 RESID 74 (A): CB 20.409 20.409 17.467 2.942 RESID 74 (A): H 8.593 8.593 7.794 0.799 RESID 75 (S): N 112.870 112.870 113.689 -0.819 RESID 75 (S): HA 3.581 3.581 4.080 -0.499 RESID 75 (S): CA 61.879 61.879 60.778 1.101 RESID 75 (S): CB 62.010 62.010 62.065 -0.055 RESID 75 (S): H 8.501 8.501 7.488 1.013 RESID 76 (S): N 118.492 118.492 118.221 0.271 RESID 76 (S): HA 4.301 4.301 4.277 0.024 RESID 76 (S): CA 62.748 62.748 61.661 1.087 RESID 76 (S): CB 63.013 63.013 63.178 -0.166 RESID 76 (S): H 8.152 8.152 7.499 0.653 RESID 77 (M): N 120.358 120.358 120.515 -0.157 RESID 77 (M): HA 3.999 3.999 4.258 -0.259 RESID 77 (M): CA 60.024 60.024 58.785 1.239 RESID 77 (M): CB 34.657 34.657 32.378 2.279 RESID 77 (M): H 8.130 8.130 8.147 -0.017 RESID 78 (A): N 121.547 121.547 122.473 -0.926 RESID 78 (A): HA 3.926 3.926 4.056 -0.130 RESID 78 (A): CA 55.596 55.596 55.769 -0.173 RESID 78 (A): CB 20.399 20.399 18.160 2.240 RESID 78 (A): H 8.534 8.534 7.970 0.564 RESID 79 (E): N 116.654 116.654 115.738 0.916 RESID 79 (E): HA 3.980 3.980 4.153 -0.173 RESID 79 (E): CA 59.402 59.402 58.219 1.183 RESID 79 (E): CB 29.823 29.823 29.459 0.364 RESID 79 (E): H 7.557 7.557 8.139 -0.582 RESID 80 (I): N 118.293 118.293 118.407 -0.114 RESID 80 (I): HA 3.958 3.958 4.087 -0.129 RESID 80 (I): CA 63.785 63.785 63.133 0.652 RESID 80 (I): CB 38.307 38.307 38.440 -0.133 RESID 80 (I): H 7.239 7.239 7.149 0.090 RESID 81 (A): N 121.511 121.511 122.825 -1.314 RESID 81 (A): HA 3.960 3.960 4.124 -0.164 RESID 81 (A): CA 54.738 54.738 54.242 0.496 RESID 81 (A): CB 17.957 17.957 18.537 -0.580 RESID 81 (A): H 8.595 8.595 8.566 0.029 RESID 82 (A): N 116.183 116.183 118.700 -2.517 RESID 82 (A): HA 4.288 4.288 4.369 -0.081 RESID 82 (A): CA 52.601 52.601 51.662 0.939 RESID 82 (A): CB 19.394 19.394 18.229 1.165 RESID 82 (A): H 8.001 8.001 7.749 0.252 RESID 83 (S): N 113.212 113.212 114.638 -1.426 RESID 83 (S): HA 4.319 4.319 4.346 -0.027 RESID 83 (S): CA 59.243 59.243 57.415 1.828 RESID 83 (S): CB 63.971 63.971 64.694 -0.723 RESID 83 (S): H 7.391 7.391 7.364 0.027 RESID 84 (E): N 123.385 123.385 125.305 -1.920 RESID 84 (E): HA 4.431 4.431 4.083 0.348 RESID 84 (E): CA 56.656 56.656 57.863 -1.207 RESID 84 (E): CB 30.576 30.576 29.967 0.609 RESID 84 (E): H 8.421 8.421 8.841 -0.420 RESID 85 (E): N 121.674 121.674 120.507 1.167 RESID 85 (E): HA 4.274 4.274 4.276 -0.002 RESID 85 (E): CA 57.127 57.127 57.055 0.072 RESID 85 (E): CB 30.191 30.191 29.680 0.511 RESID 85 (E): H 8.407 8.407 7.457 0.950 RESID 86 (G): N 110.617 110.617 110.529 0.088 RESID 86 (G): CA 45.724 45.724 45.133 0.591 RESID 86 (G): H 8.564 8.564 8.831 -0.267 RESID 87 (G): N 108.562 108.562 105.538 3.024 RESID 87 (G): CA 45.466 45.466 44.231 1.235 RESID 87 (G): H 8.257 8.257 7.313 0.944 RESID 88 (G): N 107.890 107.890 109.796 -1.906 RESID 88 (G): CA 44.884 44.884 44.975 -0.091 RESID 88 (G): H 8.100 8.100 8.517 -0.417 RESID 89 (S): N 115.889 115.889 115.550 0.339 RESID 89 (S): HA 4.594 4.594 4.512 0.082 RESID 89 (S): CA 57.382 57.382 57.411 -0.029 RESID 89 (S): CB 65.271 65.271 65.222 0.049 RESID 89 (S): H 8.474 8.474 7.851 0.623 RESID 90 (L): N 124.688 124.688 121.592 3.096 RESID 90 (L): HA 4.124 4.124 4.365 -0.241 RESID 90 (L): CA 58.560 58.560 56.059 2.501 RESID 90 (L): CB 41.418 41.418 42.085 -0.667 RESID 90 (L): H 8.867 8.867 8.752 0.115 RESID 91 (S): N 114.045 114.045 116.772 -2.727 RESID 91 (S): CA 61.331 61.331 62.231 -0.900 RESID 91 (S): CB 62.080 62.080 62.559 -0.479 RESID 91 (S): H 8.501 8.501 8.222 0.279 RESID 92 (T): N 121.036 121.036 116.893 4.143 RESID 92 (T): HA 4.006 4.006 4.036 -0.030 RESID 92 (T): CA 66.537 66.537 66.245 0.293 RESID 92 (T): CB 68.326 68.326 68.431 -0.105 RESID 92 (T): H 7.818 7.818 8.201 -0.383 RESID 93 (K): N 120.426 120.426 122.104 -1.678 RESID 93 (K): HA 3.789 3.789 3.709 0.080 RESID 93 (K): CA 61.114 61.114 59.741 1.373 RESID 93 (K): CB 33.469 33.469 31.876 1.593 RESID 93 (K): H 8.146 8.146 7.939 0.207 RESID 94 (T): N 111.775 111.775 112.893 -1.118 RESID 94 (T): HA 3.933 3.933 4.007 -0.074 RESID 94 (T): CA 67.228 67.228 66.254 0.974 RESID 94 (T): CB 68.083 68.083 68.495 -0.412 RESID 94 (T): H 8.881 8.881 8.472 0.409 RESID 95 (S): N 119.066 119.066 116.004 3.062 RESID 95 (S): HA 4.397 4.397 4.219 0.178 RESID 95 (S): CA 62.060 62.060 61.524 0.536 RESID 95 (S): CB 62.693 62.693 63.038 -0.345 RESID 95 (S): H 8.134 8.134 8.010 0.124 RESID 96 (S): N 121.588 121.588 118.328 3.260 RESID 96 (S): HA 4.462 4.462 4.387 0.075 RESID 96 (S): CA 62.623 62.623 61.586 1.038 RESID 96 (S): CB 62.866 62.866 63.298 -0.432 RESID 96 (S): H 8.642 8.642 7.642 1.000 RESID 97 (I): N 122.467 122.467 124.189 -1.722 RESID 97 (I): HA 3.797 3.797 3.825 -0.028 RESID 97 (I): CA 66.834 66.834 65.727 1.107 RESID 97 (I): CB 38.715 38.715 37.644 1.071 RESID 97 (I): H 8.482 8.482 8.523 -0.041 RESID 98 (A): N 122.100 122.100 121.992 0.108 RESID 98 (A): HA 4.054 4.054 4.011 0.043 RESID 98 (A): CA 56.228 56.228 55.587 0.641 RESID 98 (A): CB 18.417 18.417 18.200 0.217 RESID 98 (A): H 8.437 8.437 8.187 0.250 RESID 99 (S): N 115.737 115.737 115.077 0.660 RESID 99 (S): HA 4.366 4.366 4.349 0.017 RESID 99 (S): CA 62.029 62.029 60.933 1.096 RESID 99 (S): CB 63.230 63.230 62.813 0.417 RESID 99 (S): H 8.658 8.658 7.746 0.912 RESID 100 (A): N 124.292 124.292 125.850 -1.558 RESID 100 (A): HA 4.245 4.245 3.986 0.259 RESID 100 (A): CA 55.391 55.391 55.356 0.035 RESID 100 (A): CB 18.492 18.492 18.203 0.289 RESID 100 (A): H 8.976 8.976 8.744 0.232 RESID 101 (M): N 119.143 119.143 117.757 1.386 RESID 101 (M): HA 4.054 4.054 4.082 -0.028 RESID 101 (M): CA 61.026 61.026 59.776 1.250 RESID 101 (M): CB 34.483 34.483 32.794 1.689 RESID 101 (M): H 9.063 9.063 8.379 0.684 RESID 102 (S): N 116.778 116.778 116.098 0.680 RESID 102 (S): HA 4.363 4.363 4.211 0.152 RESID 102 (S): CA 63.348 63.348 62.802 0.546 RESID 102 (S): CB 62.593 62.593 62.836 -0.243 RESID 102 (S): H 8.693 8.693 8.100 0.593 RESID 103 (N): N 117.982 117.982 119.554 -1.572 RESID 103 (N): HA 4.464 4.464 4.497 -0.033 RESID 103 (N): CA 56.662 56.662 56.092 0.570 RESID 103 (N): CB 38.517 38.517 38.588 -0.071 RESID 103 (N): H 8.108 8.108 8.509 -0.401 RESID 104 (A): N 122.272 122.272 122.189 0.083 RESID 104 (A): HA 4.240 4.240 4.090 0.150 RESID 104 (A): CA 54.843 54.843 55.023 -0.180 RESID 104 (A): CB 18.233 18.233 18.409 -0.176 RESID 104 (A): H 7.892 7.892 8.099 -0.207 RESID 105 (F): N 119.096 119.096 119.152 -0.056 RESID 105 (F): HA 4.400 4.400 4.665 -0.265 RESID 105 (F): CA 63.843 63.843 58.915 4.928 RESID 105 (F): CB 39.487 39.487 39.699 -0.212 RESID 105 (F): H 8.580 8.580 8.630 -0.050 RESID 106 (L): N 121.540 121.540 119.059 2.481 RESID 106 (L): HA 3.736 3.736 4.076 -0.340 RESID 106 (L): CA 59.156 59.156 57.596 1.560 RESID 106 (L): CB 41.335 41.335 41.699 -0.364 RESID 106 (L): H 8.226 8.226 7.975 0.251 RESID 107 (Q): N 114.603 114.603 117.590 -2.987 RESID 107 (Q): HA 4.190 4.190 4.226 -0.036 RESID 107 (Q): CA 57.418 57.418 57.976 -0.558 RESID 107 (Q): CB 29.491 29.491 28.678 0.813 RESID 107 (Q): H 8.132 8.132 7.880 0.252 RESID 108 (T): N 108.290 108.290 112.249 -3.959 RESID 108 (T): HA 4.518 4.518 4.380 0.139 RESID 108 (T): CA 62.483 62.483 64.216 -1.733 RESID 108 (T): CB 70.390 70.390 69.111 1.279 RESID 108 (T): H 7.726 7.726 7.645 0.081 RESID 109 (T): N 113.407 113.407 113.243 0.164 RESID 109 (T): HA 4.586 4.586 4.421 0.165 RESID 109 (T): CA 62.325 62.325 61.281 1.044 RESID 109 (T): CB 70.696 70.696 69.869 0.827 RESID 109 (T): H 8.907 8.907 7.559 1.348 RESID 110 (G): N 109.267 109.267 110.291 -1.024 RESID 110 (G): CA 45.568 45.568 45.762 -0.194 RESID 110 (G): H 8.361 8.361 7.849 0.512 RESID 111 (V): N 119.375 119.375 120.023 -0.648 RESID 111 (V): HA 4.255 4.255 4.252 0.003 RESID 111 (V): CA 60.882 60.882 60.352 0.530 RESID 111 (V): CB 35.436 35.436 34.612 0.824 RESID 111 (V): H 7.784 7.784 7.222 0.562 RESID 112 (V): N 125.327 125.327 123.967 1.360 RESID 112 (V): HA 3.212 3.212 4.477 -1.265 RESID 112 (V): CA 64.479 64.479 61.291 3.188 RESID 112 (V): CB 32.696 32.696 33.528 -0.832 RESID 112 (V): H 8.747 8.747 8.290 0.457 RESID 113 (N): HA 4.502 4.502 4.841 -0.339 RESID 113 (N): CA 50.193 50.193 51.959 -1.766 RESID 113 (N): CB 37.122 37.122 38.613 -1.491 RESID 114 (Q): N 124.067 124.067 127.702 -3.635 RESID 114 (Q): HA 3.937 3.937 4.284 -0.347 RESID 114 (Q): CA 59.418 59.418 60.771 -1.353 RESID 114 (Q): CB 26.547 26.547 27.158 -0.611 RESID 114 (Q): H 8.394 8.394 8.287 0.107 RESID 115 (P): HA 4.250 4.250 4.157 0.093 RESID 115 (P): CA 66.672 66.672 65.967 0.705 RESID 115 (P): CB 31.299 31.299 31.177 0.122 RESID 116 (F): N 117.820 117.820 118.659 -0.839 RESID 116 (F): HA 4.202 4.202 4.059 0.143 RESID 116 (F): CA 61.331 61.331 61.622 -0.291 RESID 116 (F): CB 39.519 39.519 38.949 0.570 RESID 116 (F): H 7.268 7.268 8.034 -0.766 RESID 117 (I): N 119.434 119.434 119.343 0.091 RESID 117 (I): HA 3.534 3.534 3.429 0.105 RESID 117 (I): CA 65.747 65.747 64.673 1.074 RESID 117 (I): CB 38.195 38.195 37.457 0.738 RESID 117 (I): H 7.641 7.641 7.885 -0.244 RESID 118 (N): N 119.834 119.834 118.621 1.213 RESID 118 (N): HA 4.313 4.313 4.555 -0.242 RESID 118 (N): CA 55.701 55.701 55.800 -0.099 RESID 118 (N): CB 37.521 37.521 38.107 -0.586 RESID 118 (N): H 8.985 8.985 8.643 0.342 RESID 119 (E): N 121.164 121.164 121.527 -0.363 RESID 119 (E): HA 4.023 4.023 4.089 -0.066 RESID 119 (E): CA 59.637 59.637 59.069 0.568 RESID 119 (E): CB 29.716 29.716 29.768 -0.052 RESID 119 (E): H 8.090 8.090 7.660 0.430 RESID 120 (I): N 117.906 117.906 119.534 -1.628 RESID 120 (I): HA 3.754 3.754 3.594 0.160 RESID 120 (I): CA 62.968 62.968 64.170 -1.202 RESID 120 (I): CB 35.814 35.814 36.791 -0.978 RESID 120 (I): H 8.025 8.025 8.354 -0.329 RESID 121 (T): N 112.720 112.720 112.617 0.103 RESID 121 (T): HA 3.767 3.767 3.827 -0.060 RESID 121 (T): CA 67.203 67.203 66.513 0.690 RESID 121 (T): CB 68.380 68.380 68.271 0.109 RESID 121 (T): H 8.665 8.665 7.880 0.785 RESID 122 (Q): N 123.165 123.165 122.149 1.016 RESID 122 (Q): HA 4.088 4.088 4.071 0.017 RESID 122 (Q): CA 59.262 59.262 58.678 0.584 RESID 122 (Q): CB 28.161 28.161 28.605 -0.444 RESID 122 (Q): H 8.128 8.128 7.425 0.703 RESID 123 (L): N 120.702 120.702 121.137 -0.435 RESID 123 (L): HA 3.923 3.923 3.615 0.308 RESID 123 (L): CA 58.118 58.118 58.138 -0.020 RESID 123 (L): CB 42.990 42.990 41.844 1.146 RESID 123 (L): H 8.173 8.173 8.398 -0.225 RESID 124 (V): N 118.840 118.840 118.832 0.008 RESID 124 (V): HA 3.615 3.615 3.844 -0.229 RESID 124 (V): CA 67.324 67.324 66.334 0.990 RESID 124 (V): CB 31.553 31.553 31.547 0.006 RESID 124 (V): H 8.742 8.742 8.673 0.069 RESID 125 (S): N 112.613 112.613 114.919 -2.306 RESID 125 (S): HA 4.050 4.050 4.091 -0.041 RESID 125 (S): CA 62.568 62.568 61.956 0.612 RESID 125 (S): CB 62.960 62.960 63.010 -0.050 RESID 125 (S): H 7.883 7.883 7.521 0.362 RESID 126 (M): N 120.939 120.939 120.424 0.515 RESID 126 (M): HA 4.052 4.052 4.189 -0.137 RESID 126 (M): CA 59.009 59.009 56.735 2.274 RESID 126 (M): CB 32.780 32.780 31.835 0.944 RESID 126 (M): H 8.091 8.091 7.961 0.130 RESID 127 (F): N 118.732 118.732 117.992 0.740 RESID 127 (F): HA 4.465 4.465 4.186 0.279 RESID 127 (F): CA 60.596 60.596 60.535 0.061 RESID 127 (F): CB 38.911 38.911 37.378 1.533 RESID 127 (F): H 8.755 8.755 8.682 0.073 RESID 128 (A): N 121.647 121.647 119.604 2.043 RESID 128 (A): HA 4.217 4.217 4.173 0.044 RESID 128 (A): CA 54.504 54.504 54.183 0.321 RESID 128 (A): CB 19.557 19.557 18.481 1.076 RESID 128 (A): H 8.638 8.638 7.344 1.294 RESID 129 (Q): N 115.892 115.892 117.374 -1.482 RESID 129 (Q): HA 4.223 4.223 4.232 -0.009 RESID 129 (Q): CA 57.240 57.240 57.593 -0.353 RESID 129 (Q): CB 29.377 29.377 28.917 0.460 RESID 129 (Q): H 7.789 7.789 7.537 0.252 RESID 130 (A): N 122.349 122.349 120.669 1.680 RESID 130 (A): HA 4.271 4.271 4.550 -0.279 RESID 130 (A): CA 53.907 53.907 51.207 2.700 RESID 130 (A): CB 18.985 18.985 19.141 -0.156 RESID 130 (A): H 7.791 7.791 8.167 -0.376 RESID 131 (G): N 106.497 106.497 107.933 -1.436 RESID 131 (G): CA 45.772 45.772 45.306 0.466 RESID 131 (G): H 8.157 8.157 8.613 -0.456 RESID 132 (M): N 119.229 119.229 116.238 2.991 RESID 132 (M): HA 4.473 4.473 4.584 -0.111 RESID 132 (M): CA 55.973 55.973 55.831 0.142 RESID 132 (M): CB 33.129 33.129 34.001 -0.872 RESID 132 (M): H 7.929 7.929 7.939 -0.010 RESID 133 (N): N 118.982 118.982 118.355 0.627 RESID 133 (N): HA 4.741 4.741 4.862 -0.121 RESID 133 (N): CA 53.368 53.368 53.194 0.174 RESID 133 (N): CB 39.349 39.349 41.326 -1.977 RESID 133 (N): H 8.334 8.334 7.759 0.575 RESID 134 (D): N 120.983 120.983 123.452 -2.469 RESID 134 (D): HA 4.643 4.643 4.840 -0.197 RESID 134 (D): CA 54.507 54.507 54.941 -0.434 RESID 134 (D): CB 41.283 41.283 39.816 1.467 RESID 134 (D): H 8.282 8.282 8.725 -0.443 RESID 135 (V): N 119.922 119.922 117.332 2.590 RESID 135 (V): HA 4.197 4.197 4.116 0.081 RESID 135 (V): CA 62.327 62.327 64.666 -2.339 RESID 135 (V): CB 32.714 32.714 32.309 0.405 RESID 135 (V): H 8.080 8.080 7.953 0.127 RESID 136 (S): N 119.994 119.994 114.715 5.279 RESID 136 (S): HA 4.459 4.459 4.616 -0.157 RESID 136 (S): CA 58.412 58.412 58.112 0.300 RESID 136 (S): CB 64.068 64.068 64.305 -0.237 RESID 136 (S): H 8.397 8.397 8.748 -0.351 N HA C CA CB H RESID 4 (N): 3.921 ----- ----- 1.429 ----- -0.730 RESID 6 (H): ----- -0.102 ----- 0.910 0.096 ----- RESID 7 (T): -6.210 0.050 ----- -0.282 1.180 -0.238 RESID 8 (T): -5.033 0.092 ----- -0.471 0.796 0.017 RESID 9 (P): ----- -0.185 ----- -1.024 0.197 ----- RESID 10 (W): -2.251 0.315 ----- -1.942 2.494 -0.126 RESID 11 (T): -2.981 -0.280 ----- -0.263 0.259 -0.474 RESID 12 (N): -3.013 0.017 ----- 0.957 0.287 -0.106 RESID 13 (P): ----- -0.100 ----- -0.175 0.406 ----- RESID 14 (G): 4.159 ----- ----- 0.342 ----- -0.489 RESID 15 (L): 1.287 0.128 ----- 0.620 -0.084 0.514 RESID 16 (A): -0.554 -0.052 ----- 0.786 1.250 -0.222 RESID 17 (E): -2.783 -0.042 ----- -0.192 0.237 -0.144 RESID 18 (N): 0.468 0.020 ----- 0.129 -0.079 0.047 RESID 19 (F): -0.971 -0.475 ----- 0.755 0.237 1.102 RESID 20 (M): -0.441 0.544 ----- -0.109 0.448 0.187 RESID 21 (N): -1.155 0.161 ----- -0.277 -0.421 -0.365 RESID 22 (S): -0.507 0.049 ----- 0.383 -0.109 0.070 RESID 23 (F): 0.854 -0.156 ----- -0.560 0.087 0.925 RESID 24 (M): -0.139 0.304 ----- -1.932 -1.068 -0.217 RESID 25 (Q): 0.834 0.051 ----- 0.103 -0.249 -0.410 RESID 26 (G): 0.248 ----- ----- 0.630 ----- 0.335 RESID 27 (L): 0.093 -0.230 ----- 0.616 0.855 0.092 RESID 28 (S): -4.041 -0.075 ----- 1.130 0.581 -0.519 RESID 29 (S): -0.961 0.216 ----- -0.832 0.593 -0.047 RESID 30 (M): 0.361 0.110 ----- 0.573 -0.464 0.025 RESID 31 (P): ----- 0.103 ----- -0.288 0.070 ----- RESID 32 (G): -1.658 ----- ----- 1.172 ----- -0.074 RESID 33 (F): -3.849 0.250 ----- -0.254 0.877 0.306 RESID 34 (T): -0.144 0.048 ----- -0.302 -1.451 0.892 RESID 35 (A): -3.128 0.076 ----- 0.372 -0.149 0.158 RESID 36 (S): -0.607 0.140 ----- -0.047 -0.416 -0.006 RESID 37 (Q): 0.721 0.052 ----- 0.202 0.457 -0.059 RESID 38 (L): -1.002 -0.007 ----- 0.435 -0.198 0.151 RESID 39 (D): 1.880 0.179 ----- -0.915 -0.387 -0.015 RESID 40 (D): 3.090 0.073 ----- 0.997 -0.819 0.548 RESID 41 (M): 2.164 0.162 ----- -2.130 -0.934 0.693 RESID 42 (S): 2.874 0.020 ----- 0.913 0.010 0.032 RESID 43 (T): 0.686 -0.163 ----- 1.554 -0.798 0.396 RESID 44 (I): -0.332 0.010 ----- -0.688 0.492 -0.550 RESID 45 (A): 5.135 -0.047 ----- 1.628 0.491 0.687 RESID 46 (Q): 0.794 -0.288 ----- 1.336 -1.649 0.316 RESID 47 (S): -1.716 -0.051 ----- 0.869 -0.461 -0.346 RESID 48 (M): -1.159 -0.045 ----- -0.150 -0.696 0.341 RESID 49 (V): -0.451 -0.308 ----- 0.689 0.278 -0.317 RESID 50 (Q): -0.975 0.187 ----- -0.281 -0.096 -0.209 RESID 51 (S): 1.136 0.054 ----- 0.034 0.282 0.364 RESID 52 (I): 0.781 -0.075 ----- -0.467 0.427 0.464 RESID 53 (Q): 0.908 -0.170 ----- 0.923 -0.214 0.065 RESID 54 (S): 0.986 -0.151 ----- 0.822 -0.970 0.732 RESID 55 (L): -2.132 -0.030 ----- 0.033 0.471 -0.435 RESID 56 (A): 3.502 -0.113 ----- 1.052 -0.185 -0.111 RESID 57 (A): -1.291 -0.088 ----- 0.930 -1.421 0.401 RESID 58 (Q): -2.606 -0.302 ----- 1.083 0.473 -0.488 RESID 59 (G): -1.448 ----- ----- 1.627 ----- 0.270 RESID 60 (R): -1.747 -0.073 ----- 0.574 1.269 -0.290 RESID 61 (T): -3.884 0.344 ----- 1.055 -0.109 -0.445 RESID 62 (S): 2.716 0.649 ----- -3.029 2.597 -0.295 RESID 63 (P): ----- 0.094 ----- 0.055 0.408 ----- RESID 64 (N): ----- 0.033 ----- -0.088 -0.150 ----- RESID 65 (K): 0.888 0.011 ----- 0.624 0.758 -0.050 RESID 66 (L): -0.511 -0.254 ----- 0.257 0.352 0.180 RESID 67 (Q): 1.308 -0.629 ----- 1.357 -0.186 0.464 RESID 68 (A): -1.147 -0.075 ----- 0.603 -0.361 0.242 RESID 69 (L): 2.231 0.144 ----- 0.286 -0.239 -0.478 RESID 70 (N): 2.832 -0.699 ----- 0.633 -0.493 0.103 RESID 71 (M): 2.009 -0.567 ----- 1.813 -0.603 0.698 RESID 72 (A): -1.540 0.180 ----- 0.137 -0.336 0.503 RESID 73 (F): 4.012 0.230 ----- 0.928 1.864 0.631 RESID 74 (A): -2.077 0.146 ----- 0.659 2.942 0.799 RESID 75 (S): -0.819 -0.499 ----- 1.101 -0.055 1.013 RESID 76 (S): 0.271 0.024 ----- 1.087 -0.166 0.653 RESID 77 (M): -0.157 -0.259 ----- 1.239 2.279 -0.017 RESID 78 (A): -0.926 -0.130 ----- -0.173 2.240 0.564 RESID 79 (E): 0.916 -0.173 ----- 1.183 0.364 -0.582 RESID 80 (I): -0.114 -0.129 ----- 0.652 -0.133 0.090 RESID 81 (A): -1.314 -0.164 ----- 0.496 -0.580 0.029 RESID 82 (A): -2.517 -0.081 ----- 0.939 1.165 0.252 RESID 83 (S): -1.426 -0.027 ----- 1.828 -0.723 0.027 RESID 84 (E): -1.920 0.348 ----- -1.207 0.609 -0.420 RESID 85 (E): 1.167 -0.002 ----- 0.072 0.511 0.950 RESID 86 (G): 0.088 ----- ----- 0.591 ----- -0.267 RESID 87 (G): 3.024 ----- ----- 1.235 ----- 0.944 RESID 88 (G): -1.906 ----- ----- -0.091 ----- -0.417 RESID 89 (S): 0.339 0.082 ----- -0.029 0.049 0.623 RESID 90 (L): 3.096 -0.241 ----- 2.501 -0.667 0.115 RESID 91 (S): -2.727 ----- ----- -0.900 -0.479 0.279 RESID 92 (T): 4.143 -0.030 ----- 0.293 -0.105 -0.383 RESID 93 (K): -1.678 0.080 ----- 1.373 1.593 0.207 RESID 94 (T): -1.118 -0.074 ----- 0.974 -0.412 0.409 RESID 95 (S): 3.062 0.178 ----- 0.536 -0.345 0.124 RESID 96 (S): 3.260 0.075 ----- 1.038 -0.432 1.000 RESID 97 (I): -1.722 -0.028 ----- 1.107 1.071 -0.041 RESID 98 (A): 0.108 0.043 ----- 0.641 0.217 0.250 RESID 99 (S): 0.660 0.017 ----- 1.096 0.417 0.912 RESID 100 (A): -1.558 0.259 ----- 0.035 0.289 0.232 RESID 101 (M): 1.386 -0.028 ----- 1.250 1.689 0.684 RESID 102 (S): 0.680 0.152 ----- 0.546 -0.243 0.593 RESID 103 (N): -1.572 -0.033 ----- 0.570 -0.071 -0.401 RESID 104 (A): 0.083 0.150 ----- -0.180 -0.176 -0.207 RESID 105 (F): -0.056 -0.265 ----- 4.928 -0.212 -0.050 RESID 106 (L): 2.481 -0.340 ----- 1.560 -0.364 0.251 RESID 107 (Q): -2.987 -0.036 ----- -0.558 0.813 0.252 RESID 108 (T): -3.959 0.139 ----- -1.733 1.279 0.081 RESID 109 (T): 0.164 0.165 ----- 1.044 0.827 1.348 RESID 110 (G): -1.024 ----- ----- -0.194 ----- 0.512 RESID 111 (V): -0.648 0.003 ----- 0.530 0.824 0.562 RESID 112 (V): 1.360 -1.265 ----- 3.188 -0.832 0.457 RESID 113 (N): ----- -0.339 ----- -1.766 -1.491 ----- RESID 114 (Q): -3.635 -0.347 ----- -1.353 -0.611 0.107 RESID 115 (P): ----- 0.093 ----- 0.705 0.122 ----- RESID 116 (F): -0.839 0.143 ----- -0.291 0.570 -0.766 RESID 117 (I): 0.091 0.105 ----- 1.074 0.738 -0.244 RESID 118 (N): 1.213 -0.242 ----- -0.099 -0.586 0.342 RESID 119 (E): -0.363 -0.066 ----- 0.568 -0.052 0.430 RESID 120 (I): -1.628 0.160 ----- -1.202 -0.978 -0.329 RESID 121 (T): 0.103 -0.060 ----- 0.690 0.109 0.785 RESID 122 (Q): 1.016 0.017 ----- 0.584 -0.444 0.703 RESID 123 (L): -0.435 0.308 ----- -0.020 1.146 -0.225 RESID 124 (V): 0.008 -0.229 ----- 0.990 0.006 0.069 RESID 125 (S): -2.306 -0.041 ----- 0.612 -0.050 0.362 RESID 126 (M): 0.515 -0.137 ----- 2.274 0.944 0.130 RESID 127 (F): 0.740 0.279 ----- 0.061 1.533 0.073 RESID 128 (A): 2.043 0.044 ----- 0.321 1.076 1.294 RESID 129 (Q): -1.482 -0.009 ----- -0.353 0.460 0.252 RESID 130 (A): 1.680 -0.279 ----- 2.700 -0.156 -0.376 RESID 131 (G): -1.436 ----- ----- 0.466 ----- -0.456 RESID 132 (M): 2.991 -0.111 ----- 0.142 -0.872 -0.010 RESID 133 (N): 0.627 -0.121 ----- 0.174 -1.977 0.575 RESID 134 (D): -2.469 -0.197 ----- -0.434 1.467 -0.443 RESID 135 (V): 2.590 0.081 ----- -2.339 0.405 0.127 RESID 136 (S): 5.279 -0.157 ----- 0.300 -0.237 -0.351 DATA CS_STAT_INFO N RMS: 2.126 ppm Count: 124 Average Difference: 0.090 +/- 2.132 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 139 Average Difference: 0.008 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 133 Average Difference: -0.383 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 122 Average Difference: -0.165 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 124 Average Difference: -0.147 +/- 0.452 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.270 45.270 45.528 -0.258 RESID 4 (N): N 124.122 124.122 118.915 5.207 RESID 4 (N): CA 54.827 54.827 54.601 0.226 RESID 4 (N): H 7.979 7.979 8.778 -0.799 RESID 6 (H): HA 4.692 4.692 4.941 -0.249 RESID 6 (H): CA 56.068 56.068 54.657 1.411 RESID 6 (H): CB 31.102 31.102 30.638 0.464 RESID 7 (T): N 115.462 115.462 120.268 -4.806 RESID 7 (T): HA 4.312 4.312 4.214 0.098 RESID 7 (T): CA 62.316 62.316 62.967 -0.651 RESID 7 (T): CB 69.849 69.849 69.492 0.357 RESID 7 (T): H 8.132 8.132 8.501 -0.369 RESID 8 (T): N 115.752 115.752 117.268 -1.516 RESID 8 (T): HA 4.164 4.164 4.213 -0.049 RESID 8 (T): CA 58.419 58.419 57.520 0.899 RESID 8 (T): CB 69.385 69.385 69.749 -0.364 RESID 8 (T): H 7.981 7.981 7.652 0.329 RESID 9 (P): HA 3.952 3.952 4.045 -0.093 RESID 9 (P): CA 63.035 63.035 63.412 -0.377 RESID 9 (P): CB 30.659 30.659 30.323 0.337 RESID 10 (W): N 111.703 111.703 116.814 -5.111 RESID 10 (W): HA 4.896 4.896 4.758 0.138 RESID 10 (W): CA 54.469 54.469 56.033 -1.564 RESID 10 (W): CB 31.246 31.246 29.175 2.071 RESID 10 (W): H 6.710 6.710 7.259 -0.549 RESID 11 (T): N 106.459 106.459 112.187 -5.728 RESID 11 (T): HA 3.893 3.893 4.218 -0.325 RESID 11 (T): CA 64.050 64.050 63.774 0.276 RESID 11 (T): CB 69.312 69.312 68.882 0.430 RESID 11 (T): H 7.197 7.197 7.569 -0.372 RESID 12 (N): N 116.465 116.465 119.895 -3.430 RESID 12 (N): HA 5.108 5.108 5.179 -0.071 RESID 12 (N): CA 51.325 51.325 50.373 0.952 RESID 12 (N): CB 40.629 40.629 40.737 -0.108 RESID 12 (N): H 7.285 7.285 7.517 -0.232 RESID 13 (P): HA 4.199 4.199 4.468 -0.269 RESID 13 (P): CA 65.511 65.511 65.359 0.152 RESID 13 (P): CB 32.552 32.552 32.263 0.289 RESID 14 (G): N 109.155 109.155 106.755 2.400 RESID 14 (G): CA 47.154 47.154 46.778 0.376 RESID 14 (G): H 8.364 8.364 8.822 -0.458 RESID 15 (L): N 124.654 124.654 123.537 1.117 RESID 15 (L): HA 4.337 4.337 4.177 0.160 RESID 15 (L): CA 57.547 57.547 57.237 0.310 RESID 15 (L): CB 41.670 41.670 41.685 -0.015 RESID 15 (L): H 7.910 7.910 7.814 0.096 RESID 16 (A): N 121.271 121.271 122.124 -0.853 RESID 16 (A): HA 4.004 4.004 4.092 -0.088 RESID 16 (A): CA 56.430 56.430 55.399 1.031 RESID 16 (A): CB 19.453 19.453 18.320 1.133 RESID 16 (A): H 8.440 8.440 8.685 -0.245 RESID 17 (E): N 117.125 117.125 120.058 -2.933 RESID 17 (E): HA 3.961 3.961 4.001 -0.040 RESID 17 (E): CA 59.613 59.613 59.895 -0.282 RESID 17 (E): CB 30.002 30.002 29.741 0.261 RESID 17 (E): H 7.971 7.971 8.313 -0.342 RESID 18 (N): N 118.526 118.526 118.221 0.305 RESID 18 (N): HA 4.543 4.543 4.511 0.032 RESID 18 (N): CA 56.296 56.296 56.941 -0.645 RESID 18 (N): CB 38.322 38.322 38.702 -0.380 RESID 18 (N): H 8.071 8.071 8.250 -0.179 RESID 19 (F): N 122.197 122.197 122.932 -0.735 RESID 19 (F): HA 3.875 3.875 4.321 -0.446 RESID 19 (F): CA 62.300 62.300 61.676 0.624 RESID 19 (F): CB 39.499 39.499 39.169 0.330 RESID 19 (F): H 9.658 9.658 8.797 0.861 RESID 20 (M): N 118.488 118.488 118.463 0.025 RESID 20 (M): HA 4.432 4.432 3.770 0.662 RESID 20 (M): CA 57.732 57.732 57.789 -0.057 RESID 20 (M): CB 31.999 31.999 31.326 0.673 RESID 20 (M): H 8.874 8.874 8.897 -0.023 RESID 21 (N): N 118.434 118.434 118.704 -0.270 RESID 21 (N): HA 4.539 4.539 4.420 0.119 RESID 21 (N): CA 56.268 56.268 56.992 -0.724 RESID 21 (N): CB 37.986 37.986 38.673 -0.687 RESID 21 (N): H 8.468 8.468 8.495 -0.027 RESID 22 (S): N 116.181 116.181 115.909 0.272 RESID 22 (S): HA 4.193 4.193 4.178 0.015 RESID 22 (S): CA 62.195 62.195 61.898 0.297 RESID 22 (S): CB 62.997 62.997 63.142 -0.145 RESID 22 (S): H 7.936 7.936 7.904 0.032 RESID 23 (F): N 125.045 125.045 124.725 0.320 RESID 23 (F): HA 4.014 4.014 4.114 -0.100 RESID 23 (F): CA 60.463 60.463 60.641 -0.178 RESID 23 (F): CB 38.969 38.969 38.967 0.002 RESID 23 (F): H 9.054 9.054 8.364 0.690 RESID 24 (M): N 117.336 117.336 119.633 -2.297 RESID 24 (M): HA 4.029 4.029 3.634 0.395 RESID 24 (M): CA 56.117 56.117 58.053 -1.936 RESID 24 (M): CB 30.378 30.378 31.937 -1.559 RESID 24 (M): H 8.314 8.314 8.687 -0.373 RESID 25 (Q): N 120.286 120.286 117.401 2.885 RESID 25 (Q): HA 3.982 3.982 4.002 -0.020 RESID 25 (Q): CA 59.206 59.206 58.568 0.638 RESID 25 (Q): CB 28.304 28.304 28.144 0.160 RESID 25 (Q): H 8.044 8.044 8.619 -0.575 RESID 26 (G): N 107.817 107.817 106.999 0.818 RESID 26 (G): CA 47.018 47.018 45.726 1.292 RESID 26 (G): H 8.101 8.101 7.825 0.276 RESID 27 (L): N 122.926 122.926 123.536 -0.610 RESID 27 (L): HA 3.786 3.786 3.924 -0.138 RESID 27 (L): CA 57.394 57.394 56.712 0.683 RESID 27 (L): CB 42.108 42.108 40.476 1.632 RESID 27 (L): H 8.391 8.391 8.411 -0.020 RESID 28 (S): N 109.497 109.497 114.013 -4.516 RESID 28 (S): HA 4.150 4.150 4.281 -0.131 RESID 28 (S): CA 61.223 61.223 60.034 1.189 RESID 28 (S): CB 63.390 63.390 62.359 1.031 RESID 28 (S): H 7.519 7.519 8.215 -0.696 RESID 29 (S): N 114.590 114.590 114.685 -0.095 RESID 29 (S): HA 4.739 4.739 4.564 0.174 RESID 29 (S): CA 58.035 58.035 57.921 0.114 RESID 29 (S): CB 64.626 64.626 63.936 0.690 RESID 29 (S): H 7.451 7.451 7.667 -0.216 RESID 30 (M): N 122.408 122.408 124.057 -1.649 RESID 30 (M): HA 4.946 4.946 4.866 0.080 RESID 30 (M): CA 53.633 53.633 52.299 1.334 RESID 30 (M): CB 32.300 32.300 31.204 1.096 RESID 30 (M): H 7.659 7.659 7.582 0.077 RESID 31 (P): HA 4.668 4.668 4.543 0.125 RESID 31 (P): CA 62.950 62.950 63.125 -0.175 RESID 31 (P): CB 32.812 32.812 32.840 -0.028 RESID 32 (G): N 106.245 106.245 105.775 0.470 RESID 32 (G): CA 45.791 45.791 45.630 0.161 RESID 32 (G): H 8.407 8.407 8.692 -0.285 RESID 33 (F): N 116.330 116.330 120.528 -4.198 RESID 33 (F): HA 5.157 5.157 4.734 0.423 RESID 33 (F): CA 56.933 56.933 57.427 -0.494 RESID 33 (F): CB 42.112 42.112 40.731 1.381 RESID 33 (F): H 7.865 7.865 7.504 0.361 RESID 34 (T): N 113.680 113.680 113.767 -0.087 RESID 34 (T): HA 4.544 4.544 4.568 -0.024 RESID 34 (T): CA 60.409 60.409 60.715 -0.306 RESID 34 (T): CB 70.714 70.714 71.801 -1.087 RESID 34 (T): H 8.895 8.895 8.155 0.740 RESID 35 (A): N 123.074 123.074 124.466 -1.392 RESID 35 (A): HA 4.085 4.085 4.084 0.001 RESID 35 (A): CA 55.897 55.897 55.203 0.694 RESID 35 (A): CB 18.168 18.168 18.613 -0.445 RESID 35 (A): H 8.880 8.880 8.623 0.257 RESID 36 (S): N 112.915 112.915 114.316 -1.401 RESID 36 (S): HA 4.273 4.273 4.142 0.131 RESID 36 (S): CA 61.473 61.473 61.189 0.284 RESID 36 (S): CB 62.441 62.441 62.822 -0.380 RESID 36 (S): H 8.413 8.413 8.054 0.359 RESID 37 (Q): N 121.627 121.627 121.307 0.320 RESID 37 (Q): HA 4.276 4.276 4.081 0.195 RESID 37 (Q): CA 58.708 58.708 59.003 -0.295 RESID 37 (Q): CB 29.193 29.193 28.931 0.262 RESID 37 (Q): H 7.639 7.639 8.520 -0.881 RESID 38 (L): N 119.757 119.757 117.926 1.831 RESID 38 (L): HA 3.827 3.827 3.957 -0.130 RESID 38 (L): CA 57.999 57.999 56.841 1.158 RESID 38 (L): CB 41.026 41.026 41.374 -0.348 RESID 38 (L): H 8.351 8.351 7.883 0.468 RESID 39 (D): N 122.097 122.097 119.829 2.268 RESID 39 (D): HA 4.436 4.436 4.353 0.083 RESID 39 (D): CA 57.780 57.780 57.946 -0.166 RESID 39 (D): CB 40.372 40.372 40.891 -0.518 RESID 39 (D): H 7.962 7.962 7.892 0.070 RESID 40 (D): N 122.033 122.033 119.048 2.985 RESID 40 (D): HA 4.490 4.490 4.462 0.028 RESID 40 (D): CA 57.890 57.890 56.656 1.234 RESID 40 (D): CB 40.260 40.260 41.026 -0.766 RESID 40 (D): H 8.052 8.052 7.589 0.463 RESID 41 (M): N 121.130 121.130 119.027 2.103 RESID 41 (M): HA 4.191 4.191 4.168 0.023 RESID 41 (M): CA 57.798 57.798 59.416 -1.618 RESID 41 (M): CB 31.529 31.529 32.519 -0.990 RESID 41 (M): H 8.708 8.708 7.946 0.762 RESID 42 (S): N 116.303 116.303 113.221 3.082 RESID 42 (S): HA 4.301 4.301 4.259 0.042 RESID 42 (S): CA 62.145 62.145 61.389 0.756 RESID 42 (S): CB 62.835 62.835 62.996 -0.161 RESID 42 (S): H 8.364 8.364 7.978 0.386 RESID 43 (T): N 119.136 119.136 117.578 1.558 RESID 43 (T): HA 4.051 4.051 4.207 -0.156 RESID 43 (T): CA 66.673 66.673 66.297 0.376 RESID 43 (T): CB 68.635 68.635 69.089 -0.454 RESID 43 (T): H 7.944 7.944 7.329 0.615 RESID 44 (I): N 122.789 122.789 122.232 0.557 RESID 44 (I): HA 3.948 3.948 3.651 0.297 RESID 44 (I): CA 64.647 64.647 65.777 -1.130 RESID 44 (I): CB 38.047 38.047 37.554 0.493 RESID 44 (I): H 7.856 7.856 7.966 -0.110 RESID 45 (A): N 124.903 124.903 119.076 5.827 RESID 45 (A): HA 4.134 4.134 4.168 -0.034 RESID 45 (A): CA 56.079 56.079 54.255 1.824 RESID 45 (A): CB 18.978 18.978 18.324 0.654 RESID 45 (A): H 8.868 8.868 8.341 0.527 RESID 46 (Q): N 116.435 116.435 117.641 -1.206 RESID 46 (Q): HA 4.064 4.064 4.260 -0.196 RESID 46 (Q): CA 58.973 58.973 57.796 1.177 RESID 46 (Q): CB 28.320 28.320 29.841 -1.521 RESID 46 (Q): H 8.253 8.253 7.682 0.571 RESID 47 (S): N 116.211 116.211 116.621 -0.410 RESID 47 (S): HA 4.249 4.249 4.182 0.067 RESID 47 (S): CA 61.766 61.766 61.369 0.397 RESID 47 (S): CB 62.874 62.874 63.201 -0.327 RESID 47 (S): H 8.242 8.242 8.582 -0.340 RESID 48 (M): N 122.179 122.179 121.364 0.815 RESID 48 (M): HA 4.109 4.109 4.145 -0.036 RESID 48 (M): CA 57.695 57.695 58.072 -0.377 RESID 48 (M): CB 31.370 31.370 31.841 -0.471 RESID 48 (M): H 8.198 8.198 7.894 0.304 RESID 49 (V): N 118.918 118.918 119.347 -0.429 RESID 49 (V): HA 3.279 3.279 3.614 -0.335 RESID 49 (V): CA 67.937 67.937 67.096 0.841 RESID 49 (V): CB 31.553 31.553 31.213 0.340 RESID 49 (V): H 7.791 7.791 8.300 -0.509 RESID 50 (Q): N 118.407 118.407 118.289 0.118 RESID 50 (Q): HA 4.092 4.092 4.002 0.090 RESID 50 (Q): CA 59.126 59.126 58.394 0.732 RESID 50 (Q): CB 28.203 28.203 27.595 0.608 RESID 50 (Q): H 8.206 8.206 7.946 0.260 RESID 51 (S): N 117.680 117.680 116.459 1.221 RESID 51 (S): HA 4.209 4.209 4.194 0.015 RESID 51 (S): CA 62.766 62.766 61.581 1.185 RESID 51 (S): CB 63.014 63.014 62.816 0.198 RESID 51 (S): H 8.394 8.394 7.793 0.601 RESID 52 (I): N 123.233 123.233 122.278 0.955 RESID 52 (I): HA 3.563 3.563 3.672 -0.109 RESID 52 (I): CA 64.881 64.881 64.852 0.029 RESID 52 (I): CB 37.871 37.871 37.573 0.298 RESID 52 (I): H 8.135 8.135 7.651 0.484 RESID 53 (Q): N 119.911 119.911 119.694 0.217 RESID 53 (Q): HA 3.925 3.925 3.941 -0.016 RESID 53 (Q): CA 59.571 59.571 59.168 0.403 RESID 53 (Q): CB 27.933 27.933 28.071 -0.138 RESID 53 (Q): H 8.600 8.600 8.424 0.176 RESID 54 (S): N 115.414 115.414 115.471 -0.057 RESID 54 (S): HA 4.308 4.308 4.186 0.122 RESID 54 (S): CA 61.468 61.468 61.444 0.024 RESID 54 (S): CB 62.950 62.950 62.997 -0.047 RESID 54 (S): H 8.304 8.304 7.982 0.322 RESID 55 (L): N 121.576 121.576 122.532 -0.956 RESID 55 (L): HA 4.065 4.065 3.956 0.109 RESID 55 (L): CA 57.713 57.713 58.083 -0.370 RESID 55 (L): CB 42.353 42.353 41.982 0.371 RESID 55 (L): H 7.881 7.881 8.146 -0.265 RESID 56 (A): N 121.244 121.244 119.195 2.049 RESID 56 (A): HA 4.232 4.232 4.202 0.030 RESID 56 (A): CA 54.401 54.401 54.016 0.385 RESID 56 (A): CB 18.262 18.262 18.747 -0.485 RESID 56 (A): H 8.007 8.007 8.173 -0.166 RESID 57 (A): N 121.370 121.370 120.975 0.395 RESID 57 (A): HA 4.213 4.213 4.108 0.105 RESID 57 (A): CA 54.516 54.516 54.096 0.420 RESID 57 (A): CB 18.540 18.540 19.241 -0.701 RESID 57 (A): H 8.026 8.026 7.764 0.262 RESID 58 (Q): N 114.464 114.464 116.569 -2.105 RESID 58 (Q): HA 4.344 4.344 4.315 0.029 RESID 58 (Q): CA 56.027 56.027 56.643 -0.616 RESID 58 (Q): CB 29.687 29.687 29.787 -0.100 RESID 58 (Q): H 7.759 7.759 8.292 -0.533 RESID 59 (G): N 108.318 108.318 106.585 1.733 RESID 59 (G): CA 46.136 46.136 45.465 0.671 RESID 59 (G): H 7.905 7.905 8.052 -0.147 RESID 60 (R): N 118.325 118.325 119.560 -1.235 RESID 60 (R): HA 4.526 4.526 4.692 -0.166 RESID 60 (R): CA 55.728 55.728 55.476 0.252 RESID 60 (R): CB 31.690 31.690 32.023 -0.333 RESID 60 (R): H 8.097 8.097 8.345 -0.248 RESID 61 (T): N 116.640 116.640 117.774 -1.134 RESID 61 (T): HA 4.782 4.782 4.349 0.433 RESID 61 (T): CA 63.339 63.339 62.830 0.509 RESID 61 (T): CB 68.819 68.819 69.344 -0.525 RESID 61 (T): H 8.038 8.038 8.425 -0.387 RESID 62 (S): N 119.882 119.882 114.010 5.872 RESID 62 (S): HA 4.899 4.899 4.385 0.514 RESID 62 (S): CA 56.263 56.263 58.241 -1.978 RESID 62 (S): CB 63.827 63.827 63.193 0.634 RESID 62 (S): H 7.792 7.792 7.979 -0.187 RESID 63 (P): HA 4.299 4.299 4.238 0.061 RESID 63 (P): CA 65.816 65.816 64.961 0.855 RESID 63 (P): CB 32.217 32.217 32.143 0.074 RESID 64 (N): HA 4.547 4.547 4.526 0.021 RESID 64 (N): CA 56.195 56.195 56.092 0.103 RESID 64 (N): CB 38.070 38.070 37.653 0.417 RESID 65 (K): N 121.063 121.063 120.704 0.359 RESID 65 (K): HA 4.182 4.182 4.109 0.073 RESID 65 (K): CA 58.552 58.552 58.775 -0.223 RESID 65 (K): CB 32.707 32.707 31.942 0.766 RESID 65 (K): H 7.762 7.762 7.726 0.036 RESID 66 (L): N 119.082 119.082 116.559 2.523 RESID 66 (L): HA 4.063 4.063 4.279 -0.216 RESID 66 (L): CA 57.998 57.998 57.457 0.541 RESID 66 (L): CB 41.461 41.461 40.610 0.851 RESID 66 (L): H 7.934 7.934 7.890 0.044 RESID 67 (Q): N 119.220 119.220 115.513 3.707 RESID 67 (Q): HA 4.207 4.207 4.494 -0.287 RESID 67 (Q): CA 59.087 59.087 56.858 2.228 RESID 67 (Q): CB 28.215 28.215 28.793 -0.578 RESID 67 (Q): H 8.201 8.201 7.660 0.541 RESID 68 (A): N 121.749 121.749 121.588 0.161 RESID 68 (A): HA 4.179 4.179 4.421 -0.242 RESID 68 (A): CA 55.275 55.275 53.911 1.364 RESID 68 (A): CB 18.105 18.105 20.376 -2.271 RESID 68 (A): H 7.739 7.739 7.863 -0.124 RESID 69 (L): N 120.591 120.591 119.729 0.862 RESID 69 (L): HA 3.995 3.995 3.838 0.157 RESID 69 (L): CA 57.974 57.974 57.853 0.121 RESID 69 (L): CB 41.338 41.338 41.146 0.192 RESID 69 (L): H 7.888 7.888 8.875 -0.987 RESID 70 (N): N 119.586 119.586 117.757 1.829 RESID 70 (N): HA 4.531 4.531 5.185 -0.654 RESID 70 (N): CA 57.020 57.020 56.240 0.779 RESID 70 (N): CB 38.848 38.848 38.255 0.593 RESID 70 (N): H 8.356 8.356 8.129 0.227 RESID 71 (M): N 117.354 117.354 118.971 -1.617 RESID 71 (M): HA 4.271 4.271 4.560 -0.289 RESID 71 (M): CA 59.088 59.088 58.185 0.903 RESID 71 (M): CB 32.746 32.746 32.783 -0.037 RESID 71 (M): H 8.207 8.207 7.582 0.625 RESID 72 (A): N 123.354 123.354 124.245 -0.891 RESID 72 (A): HA 4.074 4.074 3.947 0.127 RESID 72 (A): CA 55.127 55.127 55.211 -0.084 RESID 72 (A): CB 18.157 18.157 18.191 -0.034 RESID 72 (A): H 8.075 8.075 7.923 0.152 RESID 73 (F): N 120.968 120.968 116.980 3.988 RESID 73 (F): HA 4.518 4.518 4.206 0.312 RESID 73 (F): CA 59.432 59.432 59.610 -0.178 RESID 73 (F): CB 39.597 39.597 38.080 1.517 RESID 73 (F): H 8.546 8.546 8.397 0.149 RESID 74 (A): N 119.865 119.865 122.866 -3.001 RESID 74 (A): HA 3.741 3.741 3.559 0.182 RESID 74 (A): CA 55.394 55.394 54.618 0.776 RESID 74 (A): CB 20.409 20.409 17.586 2.823 RESID 74 (A): H 8.593 8.593 7.327 1.266 RESID 75 (S): N 112.870 112.870 114.655 -1.785 RESID 75 (S): HA 3.581 3.581 3.981 -0.400 RESID 75 (S): CA 61.879 61.879 62.069 -0.190 RESID 75 (S): CB 62.010 62.010 62.272 -0.262 RESID 75 (S): H 8.501 8.501 8.134 0.367 RESID 76 (S): N 118.492 118.492 118.090 0.402 RESID 76 (S): HA 4.301 4.301 4.282 0.019 RESID 76 (S): CA 62.748 62.748 60.935 1.813 RESID 76 (S): CB 63.013 63.013 62.982 0.031 RESID 76 (S): H 8.152 8.152 7.787 0.365 RESID 77 (M): N 120.358 120.358 120.119 0.239 RESID 77 (M): HA 3.999 3.999 4.415 -0.416 RESID 77 (M): CA 60.024 60.024 58.469 1.555 RESID 77 (M): CB 34.657 34.657 32.673 1.984 RESID 77 (M): H 8.130 8.130 7.819 0.311 RESID 78 (A): N 121.547 121.547 124.129 -2.582 RESID 78 (A): HA 3.926 3.926 4.021 -0.095 RESID 78 (A): CA 55.596 55.596 55.660 -0.063 RESID 78 (A): CB 20.399 20.399 17.886 2.513 RESID 78 (A): H 8.534 8.534 8.180 0.354 RESID 79 (E): N 116.654 116.654 117.532 -0.878 RESID 79 (E): HA 3.980 3.980 3.983 -0.003 RESID 79 (E): CA 59.402 59.402 59.128 0.274 RESID 79 (E): CB 29.823 29.823 29.678 0.145 RESID 79 (E): H 7.557 7.557 7.723 -0.166 RESID 80 (I): N 118.293 118.293 118.549 -0.256 RESID 80 (I): HA 3.958 3.958 3.946 0.012 RESID 80 (I): CA 63.785 63.785 63.801 -0.016 RESID 80 (I): CB 38.307 38.307 37.980 0.327 RESID 80 (I): H 7.239 7.239 7.142 0.097 RESID 81 (A): N 121.511 121.511 123.007 -1.496 RESID 81 (A): HA 3.960 3.960 4.071 -0.111 RESID 81 (A): CA 54.738 54.738 54.572 0.166 RESID 81 (A): CB 17.957 17.957 19.056 -1.099 RESID 81 (A): H 8.595 8.595 8.621 -0.026 RESID 82 (A): N 116.183 116.183 116.728 -0.545 RESID 82 (A): HA 4.288 4.288 4.428 -0.140 RESID 82 (A): CA 52.601 52.601 50.798 1.803 RESID 82 (A): CB 19.394 19.394 18.386 1.008 RESID 82 (A): H 8.001 8.001 7.798 0.203 RESID 83 (S): N 113.212 113.212 114.950 -1.738 RESID 83 (S): HA 4.319 4.319 4.361 -0.042 RESID 83 (S): CA 59.243 59.243 57.315 1.928 RESID 83 (S): CB 63.971 63.971 64.237 -0.266 RESID 83 (S): H 7.391 7.391 7.504 -0.113 RESID 84 (E): N 123.385 123.385 120.514 2.871 RESID 84 (E): HA 4.431 4.431 4.113 0.318 RESID 84 (E): CA 56.656 56.656 57.585 -0.929 RESID 84 (E): CB 30.576 30.576 29.556 1.020 RESID 84 (E): H 8.421 8.421 8.815 -0.394 RESID 85 (E): N 121.674 121.674 117.955 3.719 RESID 85 (E): HA 4.274 4.274 4.365 -0.091 RESID 85 (E): CA 57.127 57.127 55.554 1.573 RESID 85 (E): CB 30.191 30.191 30.277 -0.086 RESID 85 (E): H 8.407 8.407 7.431 0.976 RESID 86 (G): N 110.617 110.617 106.566 4.051 RESID 86 (G): CA 45.724 45.724 45.526 0.198 RESID 86 (G): H 8.564 8.564 8.780 -0.216 RESID 87 (G): N 108.562 108.562 106.471 2.091 RESID 87 (G): CA 45.466 45.466 45.225 0.241 RESID 87 (G): H 8.257 8.257 8.373 -0.117 RESID 88 (G): N 107.890 107.890 109.829 -1.939 RESID 88 (G): CA 44.884 44.884 45.179 -0.296 RESID 88 (G): H 8.100 8.100 7.729 0.371 RESID 89 (S): N 115.889 115.889 114.442 1.447 RESID 89 (S): HA 4.594 4.594 4.740 -0.146 RESID 89 (S): CA 57.382 57.382 56.527 0.855 RESID 89 (S): CB 65.271 65.271 66.305 -1.034 RESID 89 (S): H 8.474 8.474 7.369 1.105 RESID 90 (L): N 124.688 124.688 122.879 1.809 RESID 90 (L): HA 4.124 4.124 4.401 -0.277 RESID 90 (L): CA 58.560 58.560 55.004 3.556 RESID 90 (L): CB 41.418 41.418 41.398 0.020 RESID 90 (L): H 8.867 8.867 8.663 0.204 RESID 91 (S): N 114.045 114.045 115.113 -1.068 RESID 91 (S): CA 61.331 61.331 61.213 0.118 RESID 91 (S): CB 62.080 62.080 63.148 -1.068 RESID 91 (S): H 8.501 8.501 8.336 0.165 RESID 92 (T): N 121.036 121.036 113.156 7.880 RESID 92 (T): HA 4.006 4.006 4.467 -0.461 RESID 92 (T): CA 66.537 66.537 63.111 3.426 RESID 92 (T): CB 68.326 68.326 69.618 -1.292 RESID 92 (T): H 7.818 7.818 8.193 -0.375 RESID 93 (K): N 120.426 120.426 122.835 -2.409 RESID 93 (K): HA 3.789 3.789 3.774 0.015 RESID 93 (K): CA 61.114 61.114 59.728 1.386 RESID 93 (K): CB 33.469 33.469 31.627 1.842 RESID 93 (K): H 8.146 8.146 8.288 -0.142 RESID 94 (T): N 111.775 111.775 111.903 -0.128 RESID 94 (T): HA 3.933 3.933 4.182 -0.249 RESID 94 (T): CA 67.228 67.228 66.102 1.126 RESID 94 (T): CB 68.083 68.083 67.936 0.147 RESID 94 (T): H 8.881 8.881 7.705 1.176 RESID 95 (S): N 119.066 119.066 119.376 -0.310 RESID 95 (S): HA 4.397 4.397 4.140 0.257 RESID 95 (S): CA 62.060 62.060 62.073 -0.013 RESID 95 (S): CB 62.693 62.693 62.748 -0.055 RESID 95 (S): H 8.134 8.134 8.444 -0.310 RESID 96 (S): N 121.588 121.588 118.834 2.754 RESID 96 (S): HA 4.462 4.462 4.235 0.227 RESID 96 (S): CA 62.623 62.623 61.997 0.626 RESID 96 (S): CB 62.866 62.866 63.368 -0.502 RESID 96 (S): H 8.642 8.642 8.008 0.634 RESID 97 (I): N 122.467 122.467 122.454 0.013 RESID 97 (I): HA 3.797 3.797 3.854 -0.057 RESID 97 (I): CA 66.834 66.834 65.451 1.383 RESID 97 (I): CB 38.715 38.715 37.849 0.866 RESID 97 (I): H 8.482 8.482 7.984 0.498 RESID 98 (A): N 122.100 122.100 122.669 -0.569 RESID 98 (A): HA 4.054 4.054 4.008 0.046 RESID 98 (A): CA 56.228 56.228 55.466 0.762 RESID 98 (A): CB 18.417 18.417 18.185 0.232 RESID 98 (A): H 8.437 8.437 8.360 0.077 RESID 99 (S): N 115.737 115.737 115.529 0.208 RESID 99 (S): HA 4.366 4.366 4.158 0.208 RESID 99 (S): CA 62.029 62.029 61.688 0.341 RESID 99 (S): CB 63.230 63.230 63.133 0.097 RESID 99 (S): H 8.658 8.658 7.974 0.684 RESID 100 (A): N 124.292 124.292 124.698 -0.406 RESID 100 (A): HA 4.245 4.245 3.997 0.248 RESID 100 (A): CA 55.391 55.391 55.158 0.233 RESID 100 (A): CB 18.492 18.492 18.316 0.176 RESID 100 (A): H 8.976 8.976 7.883 1.093 RESID 101 (M): N 119.143 119.143 117.416 1.727 RESID 101 (M): HA 4.054 4.054 4.238 -0.184 RESID 101 (M): CA 61.026 61.026 59.681 1.345 RESID 101 (M): CB 34.483 34.483 32.821 1.663 RESID 101 (M): H 9.063 9.063 8.222 0.841 RESID 102 (S): N 116.778 116.778 116.016 0.762 RESID 102 (S): HA 4.363 4.363 4.226 0.137 RESID 102 (S): CA 63.348 63.348 62.337 1.011 RESID 102 (S): CB 62.593 62.593 62.867 -0.274 RESID 102 (S): H 8.693 8.693 8.322 0.371 RESID 103 (N): N 117.982 117.982 119.429 -1.447 RESID 103 (N): HA 4.464 4.464 4.605 -0.141 RESID 103 (N): CA 56.662 56.662 55.549 1.113 RESID 103 (N): CB 38.517 38.517 38.533 -0.016 RESID 103 (N): H 8.108 8.108 8.354 -0.246 RESID 104 (A): N 122.272 122.272 122.766 -0.494 RESID 104 (A): HA 4.240 4.240 4.094 0.146 RESID 104 (A): CA 54.843 54.843 55.219 -0.376 RESID 104 (A): CB 18.233 18.233 18.581 -0.348 RESID 104 (A): H 7.892 7.892 7.801 0.091 RESID 105 (F): N 119.096 119.096 117.980 1.116 RESID 105 (F): HA 4.400 4.400 4.564 -0.164 RESID 105 (F): CA 63.843 63.843 59.155 4.688 RESID 105 (F): CB 39.487 39.487 39.455 0.032 RESID 105 (F): H 8.580 8.580 8.134 0.446 RESID 106 (L): N 121.540 121.540 118.073 3.467 RESID 106 (L): HA 3.736 3.736 4.096 -0.360 RESID 106 (L): CA 59.156 59.156 57.717 1.439 RESID 106 (L): CB 41.335 41.335 41.687 -0.352 RESID 106 (L): H 8.226 8.226 7.631 0.595 RESID 107 (Q): N 114.603 114.603 117.102 -2.499 RESID 107 (Q): HA 4.190 4.190 4.266 -0.076 RESID 107 (Q): CA 57.418 57.418 58.001 -0.583 RESID 107 (Q): CB 29.491 29.491 28.578 0.912 RESID 107 (Q): H 8.132 8.132 7.869 0.263 RESID 108 (T): N 108.290 108.290 111.526 -3.236 RESID 108 (T): HA 4.518 4.518 4.416 0.102 RESID 108 (T): CA 62.483 62.483 63.788 -1.304 RESID 108 (T): CB 70.390 70.390 69.333 1.057 RESID 108 (T): H 7.726 7.726 7.480 0.246 RESID 109 (T): N 113.407 113.407 113.227 0.180 RESID 109 (T): HA 4.586 4.586 4.307 0.279 RESID 109 (T): CA 62.325 62.325 61.974 0.351 RESID 109 (T): CB 70.696 70.696 69.731 0.965 RESID 109 (T): H 8.907 8.907 7.557 1.350 RESID 110 (G): N 109.267 109.267 110.117 -0.850 RESID 110 (G): CA 45.568 45.568 45.234 0.334 RESID 110 (G): H 8.361 8.361 8.077 0.284 RESID 111 (V): N 119.375 119.375 118.981 0.394 RESID 111 (V): HA 4.255 4.255 4.459 -0.204 RESID 111 (V): CA 60.882 60.882 60.524 0.358 RESID 111 (V): CB 35.436 35.436 34.828 0.609 RESID 111 (V): H 7.784 7.784 7.341 0.443 RESID 112 (V): N 125.327 125.327 123.776 1.551 RESID 112 (V): HA 3.212 3.212 4.714 -1.502 RESID 112 (V): CA 64.479 64.479 60.503 3.976 RESID 112 (V): CB 32.696 32.696 34.344 -1.648 RESID 112 (V): H 8.747 8.747 8.303 0.444 RESID 113 (N): HA 4.502 4.502 4.864 -0.362 RESID 113 (N): CA 50.193 50.193 51.715 -1.522 RESID 113 (N): CB 37.122 37.122 38.400 -1.278 RESID 114 (Q): N 124.067 124.067 128.288 -4.221 RESID 114 (Q): HA 3.937 3.937 4.341 -0.404 RESID 114 (Q): CA 59.418 59.418 60.125 -0.707 RESID 114 (Q): CB 26.547 26.547 27.054 -0.507 RESID 114 (Q): H 8.394 8.394 8.823 -0.429 RESID 115 (P): HA 4.250 4.250 4.187 0.063 RESID 115 (P): CA 66.672 66.672 65.882 0.790 RESID 115 (P): CB 31.299 31.299 31.173 0.126 RESID 116 (F): N 117.820 117.820 118.940 -1.120 RESID 116 (F): HA 4.202 4.202 4.172 0.030 RESID 116 (F): CA 61.331 61.331 61.524 -0.193 RESID 116 (F): CB 39.519 39.519 39.096 0.423 RESID 116 (F): H 7.268 7.268 8.114 -0.846 RESID 117 (I): N 119.434 119.434 119.335 0.099 RESID 117 (I): HA 3.534 3.534 3.369 0.165 RESID 117 (I): CA 65.747 65.747 65.221 0.526 RESID 117 (I): CB 38.195 38.195 37.633 0.562 RESID 117 (I): H 7.641 7.641 7.735 -0.094 RESID 118 (N): N 119.834 119.834 117.055 2.779 RESID 118 (N): HA 4.313 4.313 4.523 -0.210 RESID 118 (N): CA 55.701 55.701 55.105 0.596 RESID 118 (N): CB 37.521 37.521 38.063 -0.542 RESID 118 (N): H 8.985 8.985 8.285 0.700 RESID 119 (E): N 121.164 121.164 120.562 0.602 RESID 119 (E): HA 4.023 4.023 4.160 -0.137 RESID 119 (E): CA 59.637 59.637 58.733 0.904 RESID 119 (E): CB 29.716 29.716 29.967 -0.251 RESID 119 (E): H 8.090 8.090 7.486 0.604 RESID 120 (I): N 117.906 117.906 120.131 -2.225 RESID 120 (I): HA 3.754 3.754 3.611 0.143 RESID 120 (I): CA 62.968 62.968 64.054 -1.086 RESID 120 (I): CB 35.814 35.814 36.696 -0.882 RESID 120 (I): H 8.025 8.025 8.280 -0.255 RESID 121 (T): N 112.720 112.720 112.544 0.176 RESID 121 (T): HA 3.767 3.767 3.854 -0.087 RESID 121 (T): CA 67.203 67.203 66.399 0.804 RESID 121 (T): CB 68.380 68.380 68.430 -0.050 RESID 121 (T): H 8.665 8.665 8.126 0.539 RESID 122 (Q): N 123.165 123.165 121.188 1.977 RESID 122 (Q): HA 4.088 4.088 4.217 -0.129 RESID 122 (Q): CA 59.262 59.262 57.786 1.476 RESID 122 (Q): CB 28.161 28.161 28.240 -0.079 RESID 122 (Q): H 8.128 8.128 7.377 0.751 RESID 123 (L): N 120.702 120.702 121.459 -0.757 RESID 123 (L): HA 3.923 3.923 3.574 0.349 RESID 123 (L): CA 58.118 58.118 58.291 -0.173 RESID 123 (L): CB 42.990 42.990 41.542 1.448 RESID 123 (L): H 8.173 8.173 8.387 -0.214 RESID 124 (V): N 118.840 118.840 118.540 0.300 RESID 124 (V): HA 3.615 3.615 3.698 -0.083 RESID 124 (V): CA 67.324 67.324 66.492 0.832 RESID 124 (V): CB 31.553 31.553 31.516 0.037 RESID 124 (V): H 8.742 8.742 8.535 0.207 RESID 125 (S): N 112.613 112.613 116.293 -3.680 RESID 125 (S): HA 4.050 4.050 4.177 -0.127 RESID 125 (S): CA 62.568 62.568 61.958 0.610 RESID 125 (S): CB 62.960 62.960 62.947 0.013 RESID 125 (S): H 7.883 7.883 7.566 0.317 RESID 126 (M): N 120.939 120.939 120.349 0.590 RESID 126 (M): HA 4.052 4.052 4.249 -0.197 RESID 126 (M): CA 59.009 59.009 57.222 1.787 RESID 126 (M): CB 32.780 32.780 32.151 0.629 RESID 126 (M): H 8.091 8.091 8.355 -0.264 RESID 127 (F): N 118.732 118.732 118.862 -0.130 RESID 127 (F): HA 4.465 4.465 4.293 0.172 RESID 127 (F): CA 60.596 60.596 59.957 0.639 RESID 127 (F): CB 38.911 38.911 38.333 0.578 RESID 127 (F): H 8.755 8.755 8.250 0.505 RESID 128 (A): N 121.647 121.647 120.648 0.999 RESID 128 (A): HA 4.217 4.217 4.042 0.175 RESID 128 (A): CA 54.504 54.504 54.871 -0.367 RESID 128 (A): CB 19.557 19.557 18.837 0.720 RESID 128 (A): H 8.638 8.638 8.099 0.539 RESID 129 (Q): N 115.892 115.892 115.986 -0.094 RESID 129 (Q): HA 4.223 4.223 4.291 -0.068 RESID 129 (Q): CA 57.240 57.240 57.434 -0.194 RESID 129 (Q): CB 29.377 29.377 29.952 -0.575 RESID 129 (Q): H 7.789 7.789 7.691 0.098 RESID 130 (A): N 122.349 122.349 120.316 2.033 RESID 130 (A): HA 4.271 4.271 4.004 0.267 RESID 130 (A): CA 53.907 53.907 54.096 -0.189 RESID 130 (A): CB 18.985 18.985 17.632 1.353 RESID 130 (A): H 7.791 7.791 8.134 -0.343 RESID 131 (G): N 106.497 106.497 106.051 0.446 RESID 131 (G): CA 45.772 45.772 45.173 0.599 RESID 131 (G): H 8.157 8.157 8.129 0.028 RESID 132 (M): N 119.229 119.229 119.260 -0.031 RESID 132 (M): HA 4.473 4.473 4.723 -0.250 RESID 132 (M): CA 55.973 55.973 56.887 -0.914 RESID 132 (M): CB 33.129 33.129 32.717 0.412 RESID 132 (M): H 7.929 7.929 8.386 -0.457 RESID 133 (N): N 118.982 118.982 118.440 0.542 RESID 133 (N): HA 4.741 4.741 4.723 0.018 RESID 133 (N): CA 53.368 53.368 54.046 -0.678 RESID 133 (N): CB 39.349 39.349 39.328 0.021 RESID 133 (N): H 8.334 8.334 7.873 0.461 RESID 134 (D): N 120.983 120.983 122.792 -1.809 RESID 134 (D): HA 4.643 4.643 4.869 -0.226 RESID 134 (D): CA 54.507 54.507 53.783 0.724 RESID 134 (D): CB 41.283 41.283 41.583 -0.300 RESID 134 (D): H 8.282 8.282 8.605 -0.323 RESID 135 (V): N 119.922 119.922 119.319 0.603 RESID 135 (V): HA 4.197 4.197 3.808 0.389 RESID 135 (V): CA 62.327 62.327 64.722 -2.395 RESID 135 (V): CB 32.714 32.714 32.106 0.608 RESID 135 (V): H 8.080 8.080 7.766 0.314 RESID 136 (S): N 119.994 119.994 116.036 3.958 RESID 136 (S): HA 4.459 4.459 4.547 -0.088 RESID 136 (S): CA 58.412 58.412 57.705 0.707 RESID 136 (S): CB 64.068 64.068 62.505 1.563 RESID 136 (S): H 8.397 8.397 7.800 0.597 N HA C CA CB H RESID 4 (N): 5.207 ----- ----- 0.226 ----- -0.799 RESID 6 (H): ----- -0.249 ----- 1.411 0.464 ----- RESID 7 (T): -4.806 0.098 ----- -0.651 0.357 -0.369 RESID 8 (T): -1.516 -0.049 ----- 0.899 -0.364 0.329 RESID 9 (P): ----- -0.093 ----- -0.377 0.337 ----- RESID 10 (W): -5.111 0.138 ----- -1.564 2.071 -0.549 RESID 11 (T): -5.728 -0.325 ----- 0.276 0.430 -0.372 RESID 12 (N): -3.430 -0.071 ----- 0.952 -0.108 -0.232 RESID 13 (P): ----- -0.269 ----- 0.152 0.289 ----- RESID 14 (G): 2.400 ----- ----- 0.376 ----- -0.458 RESID 15 (L): 1.117 0.160 ----- 0.310 -0.015 0.096 RESID 16 (A): -0.853 -0.088 ----- 1.031 1.133 -0.245 RESID 17 (E): -2.933 -0.040 ----- -0.282 0.261 -0.342 RESID 18 (N): 0.305 0.032 ----- -0.645 -0.380 -0.179 RESID 19 (F): -0.735 -0.446 ----- 0.624 0.330 0.861 RESID 20 (M): 0.025 0.662 ----- -0.057 0.673 -0.023 RESID 21 (N): -0.270 0.119 ----- -0.724 -0.687 -0.027 RESID 22 (S): 0.272 0.015 ----- 0.297 -0.145 0.032 RESID 23 (F): 0.320 -0.100 ----- -0.178 0.002 0.690 RESID 24 (M): -2.297 0.395 ----- -1.936 -1.559 -0.373 RESID 25 (Q): 2.885 -0.020 ----- 0.638 0.160 -0.575 RESID 26 (G): 0.818 ----- ----- 1.292 ----- 0.276 RESID 27 (L): -0.610 -0.138 ----- 0.683 1.632 -0.020 RESID 28 (S): -4.516 -0.131 ----- 1.189 1.031 -0.696 RESID 29 (S): -0.095 0.174 ----- 0.114 0.690 -0.216 RESID 30 (M): -1.649 0.080 ----- 1.334 1.096 0.077 RESID 31 (P): ----- 0.125 ----- -0.175 -0.028 ----- RESID 32 (G): 0.470 ----- ----- 0.161 ----- -0.285 RESID 33 (F): -4.198 0.423 ----- -0.494 1.381 0.361 RESID 34 (T): -0.087 -0.024 ----- -0.306 -1.087 0.740 RESID 35 (A): -1.392 0.001 ----- 0.694 -0.445 0.257 RESID 36 (S): -1.401 0.131 ----- 0.284 -0.380 0.359 RESID 37 (Q): 0.320 0.195 ----- -0.295 0.262 -0.881 RESID 38 (L): 1.831 -0.130 ----- 1.158 -0.348 0.468 RESID 39 (D): 2.268 0.083 ----- -0.166 -0.518 0.070 RESID 40 (D): 2.985 0.028 ----- 1.234 -0.766 0.463 RESID 41 (M): 2.103 0.023 ----- -1.618 -0.990 0.762 RESID 42 (S): 3.082 0.042 ----- 0.756 -0.161 0.386 RESID 43 (T): 1.558 -0.156 ----- 0.376 -0.454 0.615 RESID 44 (I): 0.557 0.297 ----- -1.130 0.493 -0.110 RESID 45 (A): 5.827 -0.034 ----- 1.824 0.654 0.527 RESID 46 (Q): -1.206 -0.196 ----- 1.177 -1.521 0.571 RESID 47 (S): -0.410 0.067 ----- 0.397 -0.327 -0.340 RESID 48 (M): 0.815 -0.036 ----- -0.377 -0.471 0.304 RESID 49 (V): -0.429 -0.335 ----- 0.841 0.340 -0.509 RESID 50 (Q): 0.118 0.090 ----- 0.732 0.608 0.260 RESID 51 (S): 1.221 0.015 ----- 1.185 0.198 0.601 RESID 52 (I): 0.955 -0.109 ----- 0.029 0.298 0.484 RESID 53 (Q): 0.217 -0.016 ----- 0.403 -0.138 0.176 RESID 54 (S): -0.057 0.122 ----- 0.024 -0.047 0.322 RESID 55 (L): -0.956 0.109 ----- -0.370 0.371 -0.265 RESID 56 (A): 2.049 0.030 ----- 0.385 -0.485 -0.166 RESID 57 (A): 0.395 0.105 ----- 0.420 -0.701 0.262 RESID 58 (Q): -2.105 0.029 ----- -0.616 -0.100 -0.533 RESID 59 (G): 1.733 ----- ----- 0.671 ----- -0.147 RESID 60 (R): -1.235 -0.166 ----- 0.252 -0.333 -0.248 RESID 61 (T): -1.134 0.433 ----- 0.509 -0.525 -0.387 RESID 62 (S): 5.872 0.514 ----- -1.978 0.634 -0.187 RESID 63 (P): ----- 0.061 ----- 0.855 0.074 ----- RESID 64 (N): ----- 0.021 ----- 0.103 0.417 ----- RESID 65 (K): 0.359 0.073 ----- -0.223 0.766 0.036 RESID 66 (L): 2.523 -0.216 ----- 0.541 0.851 0.044 RESID 67 (Q): 3.707 -0.287 ----- 2.228 -0.578 0.541 RESID 68 (A): 0.161 -0.242 ----- 1.364 -2.271 -0.124 RESID 69 (L): 0.862 0.157 ----- 0.121 0.192 -0.987 RESID 70 (N): 1.829 -0.654 ----- 0.779 0.593 0.227 RESID 71 (M): -1.617 -0.289 ----- 0.903 -0.037 0.625 RESID 72 (A): -0.891 0.127 ----- -0.084 -0.034 0.152 RESID 73 (F): 3.988 0.312 ----- -0.178 1.517 0.149 RESID 74 (A): -3.001 0.182 ----- 0.776 2.823 1.266 RESID 75 (S): -1.785 -0.400 ----- -0.190 -0.262 0.367 RESID 76 (S): 0.402 0.019 ----- 1.813 0.031 0.365 RESID 77 (M): 0.239 -0.416 ----- 1.555 1.984 0.311 RESID 78 (A): -2.582 -0.095 ----- -0.063 2.513 0.354 RESID 79 (E): -0.878 -0.003 ----- 0.274 0.145 -0.166 RESID 80 (I): -0.256 0.012 ----- -0.016 0.327 0.097 RESID 81 (A): -1.496 -0.111 ----- 0.166 -1.099 -0.026 RESID 82 (A): -0.545 -0.140 ----- 1.803 1.008 0.203 RESID 83 (S): -1.738 -0.042 ----- 1.928 -0.266 -0.113 RESID 84 (E): 2.871 0.318 ----- -0.929 1.020 -0.394 RESID 85 (E): 3.719 -0.091 ----- 1.573 -0.086 0.976 RESID 86 (G): 4.051 ----- ----- 0.198 ----- -0.216 RESID 87 (G): 2.091 ----- ----- 0.241 ----- -0.117 RESID 88 (G): -1.939 ----- ----- -0.296 ----- 0.371 RESID 89 (S): 1.447 -0.146 ----- 0.855 -1.034 1.105 RESID 90 (L): 1.809 -0.277 ----- 3.556 0.020 0.204 RESID 91 (S): -1.068 ----- ----- 0.118 -1.068 0.165 RESID 92 (T): 7.880 -0.461 ----- 3.426 -1.292 -0.375 RESID 93 (K): -2.409 0.015 ----- 1.386 1.842 -0.142 RESID 94 (T): -0.128 -0.249 ----- 1.126 0.147 1.176 RESID 95 (S): -0.310 0.257 ----- -0.013 -0.055 -0.310 RESID 96 (S): 2.754 0.227 ----- 0.626 -0.502 0.634 RESID 97 (I): 0.013 -0.057 ----- 1.383 0.866 0.498 RESID 98 (A): -0.569 0.046 ----- 0.762 0.232 0.077 RESID 99 (S): 0.208 0.208 ----- 0.341 0.097 0.684 RESID 100 (A): -0.406 0.248 ----- 0.233 0.176 1.093 RESID 101 (M): 1.727 -0.184 ----- 1.345 1.663 0.841 RESID 102 (S): 0.762 0.137 ----- 1.011 -0.274 0.371 RESID 103 (N): -1.447 -0.141 ----- 1.113 -0.016 -0.246 RESID 104 (A): -0.494 0.146 ----- -0.376 -0.348 0.091 RESID 105 (F): 1.116 -0.164 ----- 4.688 0.032 0.446 RESID 106 (L): 3.467 -0.360 ----- 1.439 -0.352 0.595 RESID 107 (Q): -2.499 -0.076 ----- -0.583 0.912 0.263 RESID 108 (T): -3.236 0.102 ----- -1.304 1.057 0.246 RESID 109 (T): 0.180 0.279 ----- 0.351 0.965 1.350 RESID 110 (G): -0.850 ----- ----- 0.334 ----- 0.284 RESID 111 (V): 0.394 -0.204 ----- 0.358 0.609 0.443 RESID 112 (V): 1.551 -1.502 ----- 3.976 -1.648 0.444 RESID 113 (N): ----- -0.362 ----- -1.522 -1.278 ----- RESID 114 (Q): -4.221 -0.404 ----- -0.707 -0.507 -0.429 RESID 115 (P): ----- 0.063 ----- 0.790 0.126 ----- RESID 116 (F): -1.120 0.030 ----- -0.193 0.423 -0.846 RESID 117 (I): 0.099 0.165 ----- 0.526 0.562 -0.094 RESID 118 (N): 2.779 -0.210 ----- 0.596 -0.542 0.700 RESID 119 (E): 0.602 -0.137 ----- 0.904 -0.251 0.604 RESID 120 (I): -2.225 0.143 ----- -1.086 -0.882 -0.255 RESID 121 (T): 0.176 -0.087 ----- 0.804 -0.050 0.539 RESID 122 (Q): 1.977 -0.129 ----- 1.476 -0.079 0.751 RESID 123 (L): -0.757 0.349 ----- -0.173 1.448 -0.214 RESID 124 (V): 0.300 -0.083 ----- 0.832 0.037 0.207 RESID 125 (S): -3.680 -0.127 ----- 0.610 0.013 0.317 RESID 126 (M): 0.590 -0.197 ----- 1.787 0.629 -0.264 RESID 127 (F): -0.130 0.172 ----- 0.639 0.578 0.505 RESID 128 (A): 0.999 0.175 ----- -0.367 0.720 0.539 RESID 129 (Q): -0.094 -0.068 ----- -0.194 -0.575 0.098 RESID 130 (A): 2.033 0.267 ----- -0.189 1.353 -0.343 RESID 131 (G): 0.446 ----- ----- 0.599 ----- 0.028 RESID 132 (M): -0.031 -0.250 ----- -0.914 0.412 -0.457 RESID 133 (N): 0.542 0.018 ----- -0.678 0.021 0.461 RESID 134 (D): -1.809 -0.226 ----- 0.724 -0.300 -0.323 RESID 135 (V): 0.603 0.389 ----- -2.395 0.608 0.314 RESID 136 (S): 3.958 -0.088 ----- 0.707 1.563 0.597 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 124 Average Difference: -0.158 +/- 2.269 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 139 Average Difference: -0.008 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 133 Average Difference: -0.414 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 122 Average Difference: -0.154 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 124 Average Difference: -0.138 +/- 0.465 ppm