For BMRB entry 19607: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.727 -0.248 RESID 107 (S): C 174.351 174.351 174.302 0.049 RESID 107 (S): CA 59.866 59.866 58.702 1.164 RESID 107 (S): CB 65.266 65.266 64.172 1.094 RESID 108 (E): N 122.541 122.541 119.999 2.542 RESID 108 (E): HA 4.347 4.347 4.420 -0.073 RESID 108 (E): C 175.869 175.869 174.521 1.348 RESID 108 (E): CA 57.652 57.652 56.440 1.212 RESID 108 (E): CB 31.700 31.700 30.811 0.888 RESID 108 (E): H 8.574 8.574 7.773 0.801 RESID 109 (A): N 125.664 125.664 129.295 -3.631 RESID 109 (A): HA 4.368 4.368 4.722 -0.354 RESID 109 (A): C 177.197 177.197 176.056 1.141 RESID 109 (A): CA 53.810 53.810 51.666 2.144 RESID 109 (A): CB 20.751 20.751 20.563 0.188 RESID 109 (A): H 8.410 8.410 8.575 -0.165 RESID 110 (V): N 120.724 120.724 120.655 0.069 RESID 110 (V): HA 4.335 4.335 4.456 -0.121 RESID 110 (V): C 176.849 176.849 176.466 0.383 RESID 110 (V): CA 62.790 62.790 60.868 1.922 RESID 110 (V): CB 34.768 34.768 34.544 0.224 RESID 110 (V): H 8.473 8.473 8.494 -0.021 RESID 111 (M): N 125.208 125.208 127.888 -2.680 RESID 111 (M): HA 2.226 2.226 3.154 -0.928 RESID 111 (M): C 178.030 178.030 177.387 0.643 RESID 111 (M): CA 60.974 60.974 59.149 1.825 RESID 111 (M): CB 34.197 34.197 32.155 2.042 RESID 111 (M): H 8.509 8.509 8.785 -0.276 RESID 112 (E): N 118.056 118.056 118.234 -0.178 RESID 112 (E): HA 3.732 3.732 3.841 -0.109 RESID 112 (E): C 177.388 177.388 178.482 -1.094 RESID 112 (E): CA 62.098 62.098 59.837 2.261 RESID 112 (E): CB 30.496 30.496 28.958 1.538 RESID 112 (E): H 9.397 9.397 8.484 0.913 RESID 113 (D): N 117.095 117.095 117.610 -0.515 RESID 113 (D): HA 4.385 4.385 4.429 -0.044 RESID 113 (D): C 176.742 176.742 177.705 -0.963 RESID 113 (D): CA 57.619 57.619 56.344 1.275 RESID 113 (D): CB 42.069 42.069 40.766 1.304 RESID 113 (D): H 7.231 7.231 7.727 -0.496 RESID 114 (V): N 118.549 118.549 117.849 0.700 RESID 114 (V): HA 3.963 3.963 3.780 0.183 RESID 114 (V): C 175.643 175.643 177.190 -1.547 RESID 114 (V): CA 65.371 65.371 64.864 0.507 RESID 114 (V): CB 33.922 33.922 31.739 2.183 RESID 114 (V): H 7.214 7.214 7.214 -0.000 RESID 115 (L): N 117.461 117.461 121.363 -3.902 RESID 115 (L): HA 3.890 3.890 3.984 -0.094 RESID 115 (L): C 178.973 178.973 178.258 0.715 RESID 115 (L): CA 57.497 57.497 57.820 -0.323 RESID 115 (L): CB 42.311 42.311 41.671 0.640 RESID 115 (L): H 8.019 8.019 8.065 -0.046 RESID 116 (R): N 117.365 117.365 120.059 -2.694 RESID 116 (R): HA 4.292 4.292 4.071 0.221 RESID 116 (R): C 176.509 176.509 175.670 0.839 RESID 116 (R): CA 62.423 62.423 60.234 2.189 RESID 116 (R): CB 28.327 28.327 27.708 0.619 RESID 116 (R): H 7.882 7.882 7.879 0.003 RESID 117 (P): HA 4.434 4.434 4.310 0.124 RESID 117 (P): C 180.558 180.558 178.198 2.360 RESID 117 (P): CA 66.904 66.904 65.501 1.403 RESID 117 (P): CB 32.861 32.861 31.276 1.585 RESID 118 (L): N 117.046 117.046 119.306 -2.260 RESID 118 (L): HA 4.060 4.060 4.079 -0.019 RESID 118 (L): C 177.453 177.453 178.466 -1.013 RESID 118 (L): CA 59.318 59.318 57.686 1.632 RESID 118 (L): CB 42.719 42.719 41.522 1.197 RESID 118 (L): H 6.990 6.990 7.366 -0.376 RESID 119 (E): N 119.211 119.211 118.185 1.026 RESID 119 (E): HA 3.789 3.789 3.825 -0.036 RESID 119 (E): C 180.390 180.390 178.773 1.617 RESID 119 (E): CA 60.926 60.926 59.430 1.496 RESID 119 (E): CB 30.835 30.835 28.744 2.091 RESID 119 (E): H 8.451 8.451 8.513 -0.062 RESID 120 (Q): N 119.767 119.767 119.348 0.419 RESID 120 (Q): HA 3.981 3.981 4.100 -0.119 RESID 120 (Q): C 177.214 177.214 177.844 -0.630 RESID 120 (Q): CA 59.674 59.674 58.115 1.559 RESID 120 (Q): CB 29.900 29.900 28.681 1.219 RESID 120 (Q): H 8.579 8.579 7.843 0.736 RESID 121 (A): N 121.251 121.251 122.953 -1.702 RESID 121 (A): HA 4.302 4.302 4.224 0.078 RESID 121 (A): C 179.006 179.006 179.323 -0.317 RESID 121 (A): CA 56.106 56.106 54.981 1.125 RESID 121 (A): CB 18.796 18.796 18.736 0.060 RESID 121 (A): H 7.896 7.896 7.506 0.390 RESID 122 (L): N 118.681 118.681 120.028 -1.347 RESID 122 (L): HA 4.023 4.023 4.039 -0.016 RESID 122 (L): C 178.678 178.678 178.115 0.563 RESID 122 (L): CA 59.430 59.430 57.728 1.702 RESID 122 (L): CB 42.169 42.169 41.105 1.064 RESID 122 (L): H 7.949 7.949 8.131 -0.182 RESID 123 (E): N 119.947 119.947 118.196 1.751 RESID 123 (E): HA 3.991 3.991 3.979 0.012 RESID 123 (E): C 179.753 179.753 178.577 1.176 RESID 123 (E): CA 60.882 60.882 59.268 1.614 RESID 123 (E): CB 29.848 29.848 29.053 0.795 RESID 123 (E): H 7.969 7.969 8.448 -0.479 RESID 124 (D): N 118.471 118.471 118.524 -0.053 RESID 124 (D): HA 4.354 4.354 4.470 -0.116 RESID 124 (D): C 177.642 177.642 177.430 0.212 RESID 124 (D): CA 58.225 58.225 56.733 1.492 RESID 124 (D): CB 42.086 42.086 41.175 0.911 RESID 124 (D): H 8.294 8.294 7.808 0.486 RESID 125 (C): N 115.072 115.072 117.404 -2.332 RESID 125 (C): HA 4.285 4.285 4.328 -0.043 RESID 125 (C): C 176.051 176.051 176.139 -0.088 RESID 125 (C): CA 63.028 63.028 59.580 3.448 RESID 125 (C): CB 28.398 28.398 28.257 0.141 RESID 125 (C): H 7.616 7.616 7.690 -0.074 RESID 126 (R): N 122.228 122.228 121.140 1.088 RESID 126 (R): HA 4.186 4.186 4.075 0.111 RESID 126 (R): C 177.484 177.484 177.512 -0.028 RESID 126 (R): CA 60.709 60.709 58.382 2.327 RESID 126 (R): CB 30.886 30.886 29.209 1.677 RESID 126 (R): H 7.728 7.728 8.167 -0.439 RESID 127 (G): N 110.838 110.838 107.027 3.811 RESID 127 (G): C 173.625 173.625 175.000 -1.375 RESID 127 (G): CA 46.604 46.604 46.023 0.581 RESID 127 (G): H 8.899 8.899 7.978 0.921 RESID 128 (H): N 118.865 118.865 120.476 -1.611 RESID 128 (H): HA 4.622 4.622 4.755 -0.133 RESID 128 (H): C 174.621 174.621 174.959 -0.338 RESID 128 (H): CA 58.533 58.533 54.583 3.950 RESID 128 (H): CB 32.277 32.277 28.513 3.764 RESID 128 (H): H 7.950 7.950 7.589 0.361 RESID 129 (T): N 120.772 120.772 117.071 3.701 RESID 129 (T): HA 4.070 4.070 4.448 -0.378 RESID 129 (T): C 173.494 173.494 175.380 -1.886 RESID 129 (T): CA 64.464 64.464 61.779 2.685 RESID 129 (T): CB 70.755 70.755 68.445 2.310 RESID 129 (T): H 8.298 8.298 8.496 -0.198 RESID 130 (R): N 126.026 126.026 118.988 7.038 RESID 130 (R): HA 4.143 4.143 4.391 -0.248 RESID 130 (R): C 178.098 178.098 176.327 1.771 RESID 130 (R): CA 58.467 58.467 57.337 1.130 RESID 130 (R): CB 32.071 32.071 29.441 2.630 RESID 130 (R): H 8.682 8.682 8.561 0.121 RESID 131 (K): HA 3.850 3.850 4.472 -0.622 RESID 131 (K): C 177.640 177.640 175.187 2.453 RESID 131 (K): CA 62.341 62.341 55.113 7.228 RESID 131 (K): CB 34.132 34.132 31.783 2.349 RESID 132 (Q): N 115.737 115.737 116.511 -0.774 RESID 132 (Q): HA 4.087 4.087 3.875 0.212 RESID 132 (Q): C 178.892 178.892 176.347 2.545 RESID 132 (Q): CA 60.988 60.988 57.791 3.197 RESID 132 (Q): CB 29.818 29.818 27.231 2.587 RESID 132 (Q): H 9.043 9.043 7.797 1.246 RESID 133 (V): N 119.048 119.048 115.321 3.727 RESID 133 (V): HA 3.836 3.836 3.759 0.077 RESID 133 (V): C 178.466 178.466 177.218 1.248 RESID 133 (V): CA 66.668 66.668 65.578 1.090 RESID 133 (V): CB 33.027 33.027 30.209 2.818 RESID 133 (V): H 6.906 6.906 8.482 -1.576 RESID 134 (C): N 118.609 118.609 117.899 0.710 RESID 134 (C): HA 3.921 3.921 4.069 -0.148 RESID 134 (C): C 176.533 176.533 176.510 0.023 RESID 134 (C): CA 65.595 65.595 62.026 3.569 RESID 134 (C): CB 27.855 27.855 27.245 0.610 RESID 134 (C): H 7.766 7.766 7.970 -0.204 RESID 135 (D): N 119.650 119.650 121.871 -2.221 RESID 135 (D): HA 4.356 4.356 4.280 0.076 RESID 135 (D): C 178.622 178.622 177.916 0.706 RESID 135 (D): CA 58.458 58.458 57.734 0.724 RESID 135 (D): CB 41.014 41.014 40.730 0.284 RESID 135 (D): H 8.955 8.955 8.249 0.706 RESID 136 (D): N 121.599 121.599 119.412 2.187 RESID 136 (D): HA 4.483 4.483 4.455 0.028 RESID 136 (D): C 178.367 178.367 178.657 -0.290 RESID 136 (D): CA 59.253 59.253 57.395 1.858 RESID 136 (D): CB 43.268 43.268 41.355 1.913 RESID 136 (D): H 7.593 7.593 7.671 -0.078 RESID 137 (I): N 118.951 118.951 119.146 -0.195 RESID 137 (I): HA 3.475 3.475 3.734 -0.259 RESID 137 (I): C 178.280 178.280 178.325 -0.045 RESID 137 (I): CA 68.576 68.576 65.022 3.554 RESID 137 (I): CB 39.050 39.050 38.038 1.012 RESID 137 (I): H 8.427 8.427 7.799 0.628 RESID 138 (S): N 114.230 114.230 114.685 -0.455 RESID 138 (S): HA 4.039 4.039 4.169 -0.130 RESID 138 (S): C 177.587 177.587 176.257 1.330 RESID 138 (S): CA 63.972 63.972 61.781 2.191 RESID 138 (S): CB 67.648 67.648 62.989 4.659 RESID 138 (S): H 8.703 8.703 8.563 0.140 RESID 139 (R): N 120.733 120.733 121.736 -1.003 RESID 139 (R): HA 4.165 4.165 4.018 0.147 RESID 139 (R): C 179.544 179.544 178.514 1.030 RESID 139 (R): CA 60.826 60.826 59.326 1.500 RESID 139 (R): CB 31.689 31.689 30.264 1.425 RESID 139 (R): H 7.910 7.910 7.640 0.270 RESID 140 (R): N 119.560 119.560 118.840 0.720 RESID 140 (R): HA 4.279 4.279 4.188 0.091 RESID 140 (R): C 178.626 178.626 178.828 -0.202 RESID 140 (R): CA 60.440 60.440 58.913 1.527 RESID 140 (R): CB 31.195 31.195 30.055 1.139 RESID 140 (R): H 8.158 8.158 7.930 0.228 RESID 141 (L): N 119.240 119.240 121.602 -2.362 RESID 141 (L): HA 4.029 4.029 4.016 0.013 RESID 141 (L): C 179.120 179.120 177.937 1.183 RESID 141 (L): CA 58.958 58.958 58.028 0.930 RESID 141 (L): CB 41.783 41.783 41.847 -0.064 RESID 141 (L): H 8.920 8.920 8.328 0.593 RESID 142 (A): N 121.973 121.973 120.862 1.111 RESID 142 (A): HA 4.190 4.190 4.056 0.134 RESID 142 (A): C 180.545 180.545 179.662 0.883 RESID 142 (A): CA 56.403 56.403 54.706 1.697 RESID 142 (A): CB 18.985 18.985 18.285 0.700 RESID 142 (A): H 7.927 7.927 7.613 0.314 RESID 143 (L): N 120.856 120.856 120.158 0.698 RESID 143 (L): HA 3.970 3.970 4.062 -0.092 RESID 143 (L): C 178.453 178.453 178.227 0.226 RESID 143 (L): CA 59.113 59.113 57.288 1.825 RESID 143 (L): CB 43.463 43.463 42.253 1.210 RESID 143 (L): H 7.592 7.592 7.647 -0.055 RESID 144 (L): N 122.265 122.265 120.004 2.261 RESID 144 (L): HA 3.045 3.045 3.215 -0.170 RESID 144 (L): C 177.353 177.353 177.889 -0.536 RESID 144 (L): CA 59.832 59.832 57.984 1.848 RESID 144 (L): CB 41.243 41.243 41.806 -0.563 RESID 144 (L): H 7.753 7.753 8.331 -0.578 RESID 145 (Q): N 118.220 118.220 116.964 1.256 RESID 145 (Q): HA 3.776 3.776 3.878 -0.102 RESID 145 (Q): C 177.136 177.136 178.303 -1.167 RESID 145 (Q): CA 61.019 61.019 58.739 2.280 RESID 145 (Q): CB 29.422 29.422 28.275 1.147 RESID 145 (Q): H 8.016 8.016 7.972 0.044 RESID 146 (E): N 119.018 119.018 118.614 0.404 RESID 146 (E): HA 4.002 4.002 4.217 -0.215 RESID 146 (E): C 180.779 180.779 178.937 1.842 RESID 146 (E): CA 60.849 60.849 58.402 2.447 RESID 146 (E): CB 31.421 31.421 28.982 2.439 RESID 146 (E): H 8.170 8.170 7.592 0.578 RESID 147 (Q): N 120.239 120.239 119.949 0.290 RESID 147 (Q): HA 3.983 3.983 4.178 -0.195 RESID 147 (Q): C 177.859 177.859 177.894 -0.035 RESID 147 (Q): CA 60.919 60.919 58.370 2.549 RESID 147 (Q): CB 29.849 29.849 28.257 1.592 RESID 147 (Q): H 8.608 8.608 7.914 0.694 RESID 148 (W): N 121.895 121.895 121.181 0.714 RESID 148 (W): HA 3.992 3.992 4.278 -0.286 RESID 148 (W): C 181.352 181.352 176.797 4.555 RESID 148 (W): CA 61.600 61.600 60.500 1.100 RESID 148 (W): CB 29.397 29.397 29.716 -0.319 RESID 148 (W): H 8.881 8.881 8.290 0.591 RESID 149 (A): N 123.550 123.550 119.107 4.443 RESID 149 (A): HA 4.339 4.339 4.480 -0.141 RESID 149 (A): C 179.414 179.414 179.564 -0.150 RESID 149 (A): CA 56.420 56.420 53.987 2.433 RESID 149 (A): CB 19.553 19.553 18.684 0.869 RESID 149 (A): H 9.342 9.342 7.538 1.804 RESID 150 (G): N 128.876 128.876 106.392 22.484 RESID 150 (G): C 174.719 174.719 175.889 -1.170 RESID 150 (G): CA 46.410 46.410 45.371 1.039 RESID 150 (G): H 7.961 7.961 8.032 -0.071 RESID 151 (G): N 107.927 107.927 108.909 -0.982 RESID 151 (G): C 175.708 175.708 174.530 1.178 RESID 151 (G): CA 48.024 48.024 44.793 3.231 RESID 151 (G): H 7.792 7.792 7.806 -0.014 RESID 152 (K): N 116.887 116.887 116.884 0.003 RESID 152 (K): HA 4.340 4.340 3.793 0.547 RESID 152 (K): C 176.210 176.210 175.847 0.363 RESID 152 (K): CA 57.042 57.042 56.399 0.643 RESID 152 (K): CB 34.144 34.144 29.332 4.812 RESID 152 (K): H 8.222 8.222 7.581 0.641 RESID 153 (L): N 119.060 119.060 119.009 0.051 RESID 153 (L): HA 4.848 4.848 4.208 0.640 RESID 153 (L): C 176.180 176.180 178.098 -1.918 RESID 153 (L): CA 54.428 54.428 55.451 -1.023 RESID 153 (L): CB 44.858 44.858 42.385 2.473 RESID 153 (L): H 8.009 8.009 7.441 0.568 RESID 154 (S): N 121.240 121.240 116.284 4.956 RESID 154 (S): HA 4.287 4.287 4.372 -0.085 RESID 154 (S): C 174.777 174.777 175.930 -1.153 RESID 154 (S): CA 59.173 59.173 58.459 0.714 RESID 154 (S): CB 66.026 66.026 64.946 1.080 RESID 154 (S): H 9.663 9.663 8.986 0.677 RESID 155 (I): N 120.889 120.889 122.583 -1.694 RESID 155 (I): HA 3.650 3.650 3.748 -0.098 RESID 155 (I): C 174.817 174.817 176.319 -1.502 RESID 155 (I): CA 68.001 68.001 66.152 1.849 RESID 155 (I): CB 37.115 37.115 36.192 0.923 RESID 155 (I): H 8.744 8.744 8.757 -0.013 RESID 156 (P): HA 4.222 4.222 4.121 0.101 RESID 156 (P): C 179.249 179.249 178.571 0.678 RESID 156 (P): CA 67.321 67.321 65.975 1.346 RESID 156 (P): CB 32.698 32.698 30.923 1.775 RESID 157 (V): N 116.081 116.081 117.811 -1.730 RESID 157 (V): HA 3.246 3.246 3.649 -0.403 RESID 157 (V): C 177.458 177.458 177.864 -0.406 RESID 157 (V): CA 67.830 67.830 66.073 1.757 RESID 157 (V): CB 32.736 32.736 31.105 1.631 RESID 157 (V): H 6.543 6.543 7.635 -1.092 RESID 158 (K): N 119.683 119.683 119.953 -0.270 RESID 158 (K): HA 3.346 3.346 3.768 -0.422 RESID 158 (K): C 179.120 179.120 178.981 0.139 RESID 158 (K): CA 62.091 62.091 59.527 2.564 RESID 158 (K): CB 33.906 33.906 31.637 2.269 RESID 158 (K): H 7.678 7.678 7.512 0.166 RESID 159 (K): N 117.028 117.028 120.174 -3.146 RESID 159 (K): HA 3.994 3.994 4.004 -0.010 RESID 159 (K): C 180.318 180.318 179.349 0.969 RESID 159 (K): CA 61.186 61.186 59.759 1.427 RESID 159 (K): CB 34.228 34.228 32.355 1.873 RESID 159 (K): H 8.481 8.481 7.873 0.608 RESID 160 (R): N 118.837 118.837 118.555 0.282 RESID 160 (R): HA 4.111 4.111 4.075 0.036 RESID 160 (R): C 178.789 178.789 179.037 -0.248 RESID 160 (R): CA 60.886 60.886 58.963 1.923 RESID 160 (R): CB 31.761 31.761 30.182 1.579 RESID 160 (R): H 8.112 8.112 8.008 0.104 RESID 161 (M): N 118.107 118.107 119.454 -1.347 RESID 161 (M): HA 4.886 4.886 4.429 0.457 RESID 161 (M): C 178.599 178.599 177.675 0.924 RESID 161 (M): CA 56.947 56.947 57.337 -0.390 RESID 161 (M): CB 30.642 30.642 32.523 -1.881 RESID 161 (M): H 8.642 8.642 8.010 0.632 RESID 162 (A): N 122.349 122.349 122.392 -0.043 RESID 162 (A): HA 4.182 4.182 4.178 0.004 RESID 162 (A): C 180.324 180.324 179.627 0.697 RESID 162 (A): CA 56.796 56.796 54.860 1.936 RESID 162 (A): CB 18.756 18.756 18.080 0.676 RESID 162 (A): H 8.058 8.058 7.963 0.095 RESID 163 (L): N 119.486 119.486 119.774 -0.288 RESID 163 (L): HA 4.197 4.197 4.074 0.123 RESID 163 (L): C 178.571 178.571 178.171 0.400 RESID 163 (L): CA 59.049 59.049 57.363 1.686 RESID 163 (L): CB 42.902 42.902 42.075 0.827 RESID 163 (L): H 7.491 7.491 7.439 0.052 RESID 164 (L): N 122.488 122.488 120.342 2.146 RESID 164 (L): HA 3.829 3.829 3.911 -0.082 RESID 164 (L): C 179.708 179.708 178.516 1.192 RESID 164 (L): CA 62.588 62.588 57.953 4.635 RESID 164 (L): CB 43.391 43.391 42.102 1.289 RESID 164 (L): H 8.752 8.752 7.414 1.338 RESID 165 (V): N 115.510 115.510 115.970 -0.460 RESID 165 (V): HA 3.746 3.746 3.660 0.086 RESID 165 (V): C 178.030 178.030 177.491 0.539 RESID 165 (V): CA 68.299 68.299 65.400 2.899 RESID 165 (V): CB 32.984 32.984 31.498 1.486 RESID 165 (V): H 8.359 8.359 7.531 0.828 RESID 166 (Q): N 123.522 123.522 117.121 6.401 RESID 166 (Q): HA 4.123 4.123 4.149 -0.026 RESID 166 (Q): C 179.298 179.298 177.265 2.033 RESID 166 (Q): CA 60.447 60.447 57.877 2.570 RESID 166 (Q): CB 29.702 29.702 28.566 1.136 RESID 166 (Q): H 7.814 7.814 7.587 0.227 RESID 167 (E): N 119.540 119.540 116.971 2.569 RESID 167 (E): HA 4.568 4.568 4.287 0.281 RESID 167 (E): C 179.546 179.546 178.833 0.713 RESID 167 (E): CA 59.592 59.592 56.924 2.668 RESID 167 (E): CB 29.745 29.745 29.632 0.113 RESID 167 (E): H 8.235 8.235 7.507 0.728 RESID 168 (L): N 120.668 120.668 120.238 0.430 RESID 168 (L): HA 3.742 3.742 4.070 -0.328 RESID 168 (L): C 180.824 180.824 177.143 3.681 RESID 168 (L): CA 59.810 59.810 56.541 3.268 RESID 168 (L): CB 44.339 44.339 42.063 2.276 RESID 168 (L): H 8.606 8.606 7.762 0.844 RESID 169 (S): N 116.809 116.809 111.619 5.190 RESID 169 (S): HA 4.171 4.171 4.368 -0.197 RESID 169 (S): C 174.826 174.826 174.333 0.493 RESID 169 (S): CA 62.924 62.924 58.920 4.004 RESID 169 (S): CB 64.451 64.451 63.566 0.885 RESID 169 (S): H 8.771 8.771 8.003 0.768 RESID 170 (S): N 114.550 114.550 117.984 -3.434 RESID 170 (S): HA 4.217 4.217 4.496 -0.279 RESID 170 (S): C 172.334 172.334 173.385 -1.051 RESID 170 (S): CA 59.713 59.713 56.665 3.048 RESID 170 (S): CB 64.736 64.736 64.698 0.038 RESID 170 (S): H 7.235 7.235 7.426 -0.191 RESID 171 (H): N 113.323 113.323 120.201 -6.878 RESID 171 (H): HA 2.083 2.083 3.774 -1.691 RESID 171 (H): C 173.019 173.019 174.316 -1.297 RESID 171 (H): CA 56.195 56.195 55.397 0.798 RESID 171 (H): CB 27.171 27.171 28.536 -1.365 RESID 171 (H): H 7.478 7.478 8.602 -1.124 RESID 172 (R): N 120.421 120.421 121.579 -1.158 RESID 172 (R): HA 4.190 4.190 4.406 -0.216 RESID 172 (R): C 176.406 176.406 175.153 1.253 RESID 172 (R): CA 56.224 56.224 53.828 2.396 RESID 172 (R): CB 28.760 28.760 27.801 0.959 RESID 172 (R): H 7.778 7.778 7.582 0.196 RESID 173 (W): N 119.398 119.398 121.227 -1.829 RESID 173 (W): HA 4.077 4.077 4.336 -0.259 RESID 173 (W): C 178.610 178.610 177.475 1.135 RESID 173 (W): CA 59.805 59.805 59.850 -0.045 RESID 173 (W): CB 31.826 31.826 29.495 2.331 RESID 173 (W): H 6.458 6.458 7.319 -0.861 RESID 174 (D): N 116.076 116.076 118.707 -2.631 RESID 174 (D): HA 4.395 4.395 4.476 -0.081 RESID 174 (D): C 178.097 178.097 176.955 1.142 RESID 174 (D): CA 58.603 58.603 57.298 1.305 RESID 174 (D): CB 41.348 41.348 40.333 1.015 RESID 174 (D): H 8.632 8.632 8.553 0.079 RESID 175 (A): N 123.837 123.837 120.679 3.158 RESID 175 (A): HA 4.225 4.225 4.208 0.017 RESID 175 (A): C 181.054 181.054 179.555 1.499 RESID 175 (A): CA 56.230 56.230 53.982 2.248 RESID 175 (A): CB 19.422 19.422 18.613 0.808 RESID 175 (A): H 7.813 7.813 7.773 0.040 RESID 176 (A): N 120.251 120.251 121.063 -0.812 RESID 176 (A): HA 4.084 4.084 4.051 0.033 RESID 176 (A): C 179.002 179.002 178.441 0.561 RESID 176 (A): CA 56.892 56.892 54.572 2.320 RESID 176 (A): CB 19.135 19.135 18.540 0.595 RESID 176 (A): H 8.160 8.160 7.867 0.293 RESID 177 (D): N 118.563 118.563 117.814 0.749 RESID 177 (D): HA 4.623 4.623 4.452 0.171 RESID 177 (D): C 178.875 178.875 177.305 1.570 RESID 177 (D): CA 58.921 58.921 57.055 1.866 RESID 177 (D): CB 43.043 43.043 41.079 1.964 RESID 177 (D): H 8.698 8.698 7.854 0.844 RESID 178 (D): N 119.854 119.854 120.543 -0.689 RESID 178 (D): HA 4.361 4.361 4.422 -0.061 RESID 178 (D): C 179.303 179.303 178.303 1.000 RESID 178 (D): CA 59.077 59.077 57.445 1.632 RESID 178 (D): CB 42.178 42.178 40.898 1.280 RESID 178 (D): H 8.549 8.549 7.728 0.821 RESID 179 (I): N 121.160 121.160 115.001 6.159 RESID 179 (I): HA 3.811 3.811 3.940 -0.129 RESID 179 (I): C 176.483 176.483 177.272 -0.789 RESID 179 (I): CA 66.453 66.453 64.260 2.193 RESID 179 (I): CB 39.172 39.172 37.136 2.036 RESID 179 (I): H 7.785 7.785 7.578 0.207 RESID 180 (H): N 123.662 123.662 120.539 3.123 RESID 180 (H): HA 4.296 4.296 4.269 0.027 RESID 180 (H): C 176.309 176.309 177.117 -0.808 RESID 180 (H): CA 61.684 61.684 60.577 1.107 RESID 180 (H): CB 29.366 29.366 29.848 -0.482 RESID 180 (H): H 8.159 8.159 7.553 0.606 RESID 181 (R): N 120.178 120.178 119.265 0.913 RESID 181 (R): HA 3.278 3.278 3.936 -0.658 RESID 181 (R): C 179.106 179.106 179.012 0.094 RESID 181 (R): CA 61.203 61.203 59.500 1.703 RESID 181 (R): CB 31.293 31.293 30.097 1.196 RESID 181 (R): H 8.069 8.069 8.019 0.050 RESID 182 (S): N 114.683 114.683 115.906 -1.223 RESID 182 (S): HA 4.251 4.251 4.242 0.009 RESID 182 (S): C 176.845 176.845 176.288 0.557 RESID 182 (S): CA 62.484 62.484 61.967 0.517 RESID 182 (S): CB 64.001 64.001 63.262 0.739 RESID 182 (S): H 7.932 7.932 8.087 -0.155 RESID 183 (L): N 123.930 123.930 122.876 1.054 RESID 183 (L): HA 4.134 4.134 4.126 0.008 RESID 183 (L): C 178.157 178.157 178.831 -0.674 RESID 183 (L): CA 59.734 59.734 57.725 2.009 RESID 183 (L): CB 44.324 44.324 41.888 2.436 RESID 183 (L): H 8.018 8.018 8.296 -0.278 RESID 184 (M): N 115.741 115.741 116.020 -0.279 RESID 184 (M): HA 4.062 4.062 4.038 0.024 RESID 184 (M): C 176.846 176.846 177.915 -1.069 RESID 184 (M): CA 57.300 57.300 57.738 -0.438 RESID 184 (M): CB 32.309 32.309 31.824 0.485 RESID 184 (M): H 7.595 7.595 7.950 -0.355 RESID 185 (V): N 116.853 116.853 116.923 -0.070 RESID 185 (V): HA 3.841 3.841 3.977 -0.136 RESID 185 (V): C 178.329 178.329 176.980 1.349 RESID 185 (V): CA 66.402 66.402 64.199 2.203 RESID 185 (V): CB 33.923 33.923 31.899 2.024 RESID 185 (V): H 7.394 7.394 7.407 -0.013 RESID 186 (D): N 117.411 117.411 119.898 -2.487 RESID 186 (D): HA 4.424 4.424 4.735 -0.311 RESID 186 (D): C 177.211 177.211 177.113 0.098 RESID 186 (D): CA 57.537 57.537 56.586 0.951 RESID 186 (D): CB 43.841 43.841 42.136 1.705 RESID 186 (D): H 8.087 8.087 7.722 0.365 RESID 187 (H): N 117.650 117.650 119.025 -1.375 RESID 187 (H): HA 5.043 5.043 4.815 0.228 RESID 187 (H): C 176.373 176.373 174.672 1.701 RESID 187 (H): CA 56.476 56.476 54.365 2.111 RESID 187 (H): CB 31.746 31.746 30.073 1.673 RESID 187 (H): H 8.053 8.053 8.291 -0.238 RESID 188 (V): N 120.582 120.582 120.798 -0.216 RESID 188 (V): HA 3.841 3.841 3.703 0.138 RESID 188 (V): C 176.611 176.611 177.422 -0.811 RESID 188 (V): CA 67.293 67.293 65.460 1.833 RESID 188 (V): CB 32.759 32.759 32.408 0.351 RESID 188 (V): H 7.223 7.223 8.049 -0.826 RESID 189 (T): N 113.382 113.382 111.066 2.316 RESID 189 (T): HA 4.160 4.160 3.995 0.165 RESID 189 (T): C 176.737 176.737 176.302 0.435 RESID 189 (T): CA 66.508 66.508 64.845 1.663 RESID 189 (T): CB 69.823 69.823 68.467 1.356 RESID 189 (T): H 7.942 7.942 8.376 -0.434 RESID 190 (E): N 119.757 119.757 120.791 -1.034 RESID 190 (E): HA 4.505 4.505 4.220 0.285 RESID 190 (E): C 178.280 178.280 177.337 0.943 RESID 190 (E): CA 59.759 59.759 58.448 1.311 RESID 190 (E): CB 33.698 33.698 29.486 4.212 RESID 190 (E): H 7.844 7.844 8.738 -0.894 RESID 191 (V): N 130.934 130.934 112.334 18.600 RESID 191 (V): HA 4.102 4.102 3.438 0.664 RESID 191 (V): C 177.623 177.623 176.301 1.322 RESID 191 (V): CA 60.981 60.981 61.227 -0.246 RESID 191 (V): CB 33.643 33.643 32.230 1.413 RESID 191 (V): H 7.251 7.251 7.413 -0.162 RESID 192 (S): N 116.247 116.247 115.017 1.230 RESID 192 (S): HA 3.912 3.912 4.178 -0.266 RESID 192 (S): C 176.209 176.209 174.589 1.620 RESID 192 (S): CA 64.177 64.177 60.167 4.010 RESID 192 (S): H 7.732 7.732 7.787 -0.055 RESID 193 (Q): N 118.123 118.123 119.651 -1.528 RESID 193 (Q): HA 4.218 4.218 4.305 -0.087 RESID 193 (Q): C 176.668 176.668 176.866 -0.198 RESID 193 (Q): CA 60.004 60.004 58.318 1.687 RESID 193 (Q): CB 30.771 30.771 29.488 1.283 RESID 193 (Q): H 8.595 8.595 7.762 0.833 RESID 194 (W): N 111.239 111.239 117.372 -6.133 RESID 194 (W): HA 5.083 5.083 4.724 0.359 RESID 194 (W): C 179.192 179.192 177.953 1.239 RESID 194 (W): CA 56.589 56.589 57.697 -1.108 RESID 194 (W): CB 33.542 33.542 29.095 4.447 RESID 194 (W): H 6.891 6.891 7.495 -0.604 RESID 195 (M): N 125.135 125.135 119.403 5.732 RESID 195 (M): HA 4.435 4.435 4.259 0.176 RESID 195 (M): C 177.344 177.344 177.181 0.163 RESID 195 (M): CA 59.666 59.666 58.763 0.903 RESID 195 (M): CB 31.535 31.535 32.104 -0.569 RESID 195 (M): H 8.255 8.255 7.220 1.035 RESID 196 (V): N 117.564 117.564 119.805 -2.241 RESID 196 (V): HA 3.845 3.845 3.728 0.117 RESID 196 (V): C 177.994 177.994 178.339 -0.345 RESID 196 (V): CA 66.868 66.868 66.015 0.853 RESID 196 (V): CB 33.021 33.021 30.683 2.338 RESID 196 (V): H 8.116 8.116 7.586 0.530 RESID 197 (G): N 131.356 131.356 107.212 24.144 RESID 197 (G): C 173.921 173.921 176.320 -2.399 RESID 197 (G): CA 48.221 48.221 47.000 1.221 RESID 197 (G): H 7.731 7.731 7.736 -0.005 RESID 198 (V): N 122.081 122.081 122.883 -0.802 RESID 198 (V): HA 3.575 3.575 3.580 -0.005 RESID 198 (V): C 176.638 176.638 177.574 -0.936 RESID 198 (V): CA 67.989 67.989 66.377 1.612 RESID 198 (V): CB 33.056 33.056 31.871 1.185 RESID 198 (V): H 7.215 7.215 7.419 -0.204 RESID 199 (K): N 119.054 119.054 118.283 0.771 RESID 199 (K): HA 3.401 3.401 3.929 -0.528 RESID 199 (K): C 178.762 178.762 178.304 0.458 RESID 199 (K): CA 61.034 61.034 59.385 1.649 RESID 199 (K): CB 33.437 33.437 31.673 1.764 RESID 199 (K): H 8.372 8.372 8.255 0.117 RESID 200 (R): N 117.982 117.982 120.840 -2.858 RESID 200 (R): HA 4.189 4.189 4.022 0.167 RESID 200 (R): C 177.288 177.288 178.194 -0.906 RESID 200 (R): CA 58.651 58.651 59.262 -0.611 RESID 200 (R): CB 31.182 31.182 30.095 1.087 RESID 200 (R): H 7.690 7.690 7.841 -0.151 RESID 201 (L): N 120.496 120.496 120.794 -0.298 RESID 201 (L): HA 3.970 3.970 4.017 -0.047 RESID 201 (L): C 177.943 177.943 178.322 -0.379 RESID 201 (L): CA 59.517 59.517 57.864 1.653 RESID 201 (L): CB 43.866 43.866 41.849 2.017 RESID 201 (L): H 8.033 8.033 8.006 0.027 RESID 202 (I): N 117.561 117.561 118.391 -0.830 RESID 202 (I): HA 3.381 3.381 3.531 -0.150 RESID 202 (I): C 176.655 176.655 178.108 -1.453 RESID 202 (I): CA 67.813 67.813 63.147 4.666 RESID 202 (I): CB 40.107 40.107 36.084 4.023 RESID 202 (I): H 8.032 8.032 7.420 0.612 RESID 203 (A): N 119.489 119.489 121.588 -2.099 RESID 203 (A): HA 3.876 3.876 4.006 -0.130 RESID 203 (A): C 181.084 181.084 179.736 1.348 RESID 203 (A): CA 56.508 56.508 55.111 1.397 RESID 203 (A): CB 19.706 19.706 18.311 1.395 RESID 203 (A): H 7.226 7.226 7.726 -0.500 RESID 204 (E): N 118.609 118.609 116.340 2.269 RESID 204 (E): HA 3.971 3.971 4.152 -0.181 RESID 204 (E): C 179.562 179.562 179.178 0.384 RESID 204 (E): CA 59.757 59.757 57.809 1.948 RESID 204 (E): CB 31.102 31.102 29.294 1.808 RESID 204 (E): H 8.791 8.791 7.967 0.824 RESID 205 (K): N 121.131 121.131 119.448 1.683 RESID 205 (K): HA 3.808 3.808 3.906 -0.098 RESID 205 (K): C 178.200 178.200 178.885 -0.685 RESID 205 (K): CA 59.495 59.495 57.558 1.937 RESID 205 (K): CB 31.510 31.510 31.010 0.500 RESID 205 (K): H 8.476 8.476 7.845 0.631 RESID 206 (R): N 119.385 119.385 119.425 -0.040 RESID 206 (R): HA 2.347 2.347 4.275 -1.928 RESID 206 (R): C 178.458 178.458 178.676 -0.218 RESID 206 (R): CA 60.100 60.100 58.887 1.213 RESID 206 (R): CB 31.317 31.317 29.731 1.586 RESID 206 (R): H 7.856 7.856 7.585 0.271 RESID 207 (S): N 113.946 113.946 115.206 -1.260 RESID 207 (S): HA 4.142 4.142 4.396 -0.254 RESID 207 (S): C 176.074 176.074 176.096 -0.022 RESID 207 (S): CA 62.047 62.047 60.626 1.421 RESID 207 (S): CB 64.679 64.679 62.852 1.827 RESID 207 (S): H 7.454 7.454 7.707 -0.253 RESID 208 (L): N 122.148 122.148 122.511 -0.363 RESID 208 (L): HA 3.798 3.798 4.177 -0.379 RESID 208 (L): C 177.749 177.749 178.506 -0.757 RESID 208 (L): CA 58.072 58.072 56.811 1.261 RESID 208 (L): CB 43.456 43.456 41.695 1.761 RESID 208 (L): H 7.551 7.551 7.573 -0.022 RESID 209 (F): N 118.533 118.533 116.767 1.766 RESID 209 (F): HA 4.463 4.463 4.283 0.180 RESID 209 (F): C 176.401 176.401 176.718 -0.317 RESID 209 (F): CA 60.448 60.448 60.420 0.028 RESID 209 (F): CB 41.175 41.175 38.779 2.396 RESID 209 (F): H 7.777 7.777 7.653 0.124 RESID 210 (S): N 115.725 115.725 112.560 3.165 RESID 210 (S): HA 4.416 4.416 4.468 -0.052 RESID 210 (S): C 175.089 175.089 174.248 0.841 RESID 210 (S): CA 60.629 60.629 58.413 2.216 RESID 210 (S): CB 65.265 65.265 63.597 1.668 RESID 210 (S): H 7.880 7.880 7.661 0.219 RESID 211 (E): N 122.913 122.913 122.321 0.592 RESID 211 (E): HA 4.246 4.246 4.339 -0.093 RESID 211 (E): C 177.126 177.126 175.763 1.363 RESID 211 (E): CA 58.603 58.603 56.115 2.488 RESID 211 (E): CB 31.587 31.587 29.299 2.288 RESID 211 (E): H 8.313 8.313 7.476 0.837 RESID 212 (E): N 120.869 120.869 124.255 -3.386 RESID 212 (E): HA 4.237 4.237 4.437 -0.200 RESID 212 (E): C 177.072 177.072 176.350 0.722 RESID 212 (E): CA 58.682 58.682 56.104 2.578 RESID 212 (E): CB 31.542 31.542 30.721 0.821 RESID 212 (E): H 8.255 8.255 8.465 -0.210 RESID 213 (A): N 124.270 124.270 127.492 -3.222 RESID 213 (A): HA 4.226 4.226 4.469 -0.243 RESID 213 (A): C 178.127 178.127 177.242 0.885 RESID 213 (A): CA 54.430 54.430 51.953 2.477 RESID 213 (A): CB 20.229 20.229 18.677 1.552 RESID 213 (A): H 8.179 8.179 8.658 -0.479 RESID 214 (A): N 122.462 122.462 122.257 0.205 RESID 214 (A): HA 4.312 4.312 4.612 -0.300 RESID 214 (A): C 178.006 178.006 176.756 1.250 RESID 214 (A): CA 54.214 54.214 51.947 2.267 RESID 214 (A): CB 20.391 20.391 18.825 1.566 RESID 214 (A): H 8.111 8.111 7.910 0.201 RESID 215 (N): N 117.716 117.716 117.007 0.709 RESID 215 (N): HA 4.660 4.660 4.762 -0.102 RESID 215 (N): C 175.710 175.710 174.747 0.963 RESID 215 (N): CA 54.819 54.819 52.653 2.166 RESID 215 (N): CB 40.395 40.395 38.724 1.671 RESID 215 (N): H 8.249 8.249 7.979 0.270 RESID 216 (E): N 121.563 121.563 121.571 -0.008 RESID 216 (E): HA 4.244 4.244 4.280 -0.036 RESID 216 (E): C 176.856 176.856 175.904 0.952 RESID 216 (E): CA 58.160 58.160 55.346 2.814 RESID 216 (E): CB 31.800 31.800 28.390 3.410 RESID 216 (E): H 8.306 8.306 8.061 0.245 RESID 217 (E): N 121.915 121.915 124.016 -2.101 RESID 217 (E): HA 4.233 4.233 3.984 0.249 RESID 217 (E): C 177.015 177.015 174.781 2.234 RESID 217 (E): CA 58.421 58.421 57.337 1.085 RESID 217 (E): CB 31.490 31.490 28.673 2.817 RESID 217 (E): H 8.368 8.368 8.189 0.179 RESID 218 (K): N 122.104 122.104 121.444 0.660 RESID 218 (K): HA 4.330 4.330 4.534 -0.204 RESID 218 (K): C 177.018 177.018 176.039 0.979 RESID 218 (K): CA 57.988 57.988 56.090 1.898 RESID 218 (K): CB 34.350 34.350 33.457 0.893 RESID 218 (K): H 8.280 8.280 8.164 0.116 RESID 219 (S): N 116.631 116.631 117.853 -1.222 RESID 219 (S): HA 4.406 4.406 4.501 -0.095 RESID 219 (S): C 174.738 174.738 174.011 0.727 RESID 219 (S): CA 60.021 60.021 58.892 1.129 RESID 219 (S): CB 65.267 65.267 63.799 1.468 RESID 219 (S): H 8.283 8.283 8.921 -0.638 RESID 220 (A): N 125.911 125.911 123.158 2.753 RESID 220 (A): HA 4.324 4.324 4.549 -0.225 RESID 220 (A): C 177.791 177.791 175.448 2.343 RESID 220 (A): CA 54.145 54.145 51.598 2.547 RESID 220 (A): CB 20.591 20.591 18.722 1.869 RESID 220 (A): H 8.302 8.302 7.730 0.572 RESID 221 (A): N 122.782 122.782 123.634 -0.852 RESID 221 (A): HA 4.309 4.309 3.997 0.312 RESID 221 (A): C 178.245 178.245 178.553 -0.308 RESID 221 (A): CA 54.262 54.262 53.211 1.051 RESID 221 (A): CB 20.620 20.620 18.276 2.344 RESID 221 (A): H 8.210 8.210 7.834 0.376 RESID 222 (T): N 112.645 112.645 113.239 -0.594 RESID 222 (T): HA 3.899 3.899 4.159 -0.260 RESID 222 (T): C 174.483 174.483 175.112 -0.629 RESID 222 (T): CA 63.151 63.151 64.587 -1.435 RESID 222 (T): CB 71.228 71.228 69.154 2.074 RESID 222 (T): H 7.998 7.998 8.329 -0.331 RESID 223 (A): N 125.917 125.917 124.216 1.701 RESID 223 (A): HA 3.891 3.891 4.309 -0.418 RESID 223 (A): C 177.895 177.895 175.880 2.015 RESID 223 (A): CA 53.927 53.927 51.685 2.242 RESID 223 (A): CB 20.693 20.693 19.478 1.215 RESID 223 (A): H 8.181 8.181 7.457 0.724 RESID 224 (E): N 119.990 119.990 120.435 -0.445 RESID 224 (E): HA 4.251 4.251 4.064 0.188 RESID 224 (E): C 176.798 176.798 174.218 2.580 RESID 224 (E): CA 57.788 57.788 57.130 0.658 RESID 224 (E): CB 31.642 31.642 30.421 1.221 RESID 224 (E): H 8.310 8.310 8.232 0.078 RESID 225 (K): N 122.724 122.724 123.049 -0.325 RESID 225 (K): HA 4.335 4.335 4.516 -0.181 RESID 225 (K): C 175.295 175.295 174.931 0.364 RESID 225 (K): CA 57.750 57.750 55.704 2.046 RESID 225 (K): CB 34.542 34.542 34.328 0.214 RESID 225 (K): H 8.305 8.305 8.260 0.045 RESID 226 (N): N 125.816 125.816 121.944 3.872 RESID 226 (N): HA 4.344 4.344 5.066 -0.722 RESID 226 (N): C 179.528 179.528 174.712 4.816 RESID 226 (N): CA 55.994 55.994 52.833 3.162 RESID 226 (N): CB 41.905 41.905 40.972 0.933 RESID 226 (N): H 8.062 8.062 8.535 -0.473 RESID 228 (T): HA 4.276 4.276 4.159 0.117 RESID 228 (T): C 174.370 174.370 174.829 -0.459 RESID 228 (T): CA 63.277 63.277 62.835 0.442 RESID 228 (T): CB 71.182 71.182 69.535 1.647 RESID 229 (I): N 126.027 126.027 124.230 1.797 RESID 229 (I): HA 4.452 4.452 4.594 -0.142 RESID 229 (I): C 178.025 178.025 174.665 3.360 RESID 229 (I): CA 60.050 60.050 58.143 1.907 RESID 229 (I): CB 40.141 40.141 40.327 -0.186 RESID 229 (I): H 8.511 8.511 7.866 0.645 RESID 230 (P): HA 4.374 4.374 4.770 -0.396 RESID 230 (P): C 177.348 177.348 177.725 -0.377 RESID 230 (P): CA 65.121 65.121 63.761 1.359 RESID 230 (P): CB 33.446 33.446 31.945 1.501 RESID 231 (G): N 109.510 109.510 109.445 0.065 RESID 231 (G): C 174.036 174.036 173.653 0.383 RESID 231 (G): CA 46.704 46.704 45.118 1.586 RESID 231 (G): H 8.449 8.449 8.412 0.037 RESID 232 (F): N 120.159 120.159 122.364 -2.205 RESID 232 (F): HA 4.549 4.549 4.789 -0.240 RESID 232 (F): C 175.554 175.554 175.588 -0.034 RESID 232 (F): CA 59.382 59.382 56.290 3.092 RESID 232 (F): CB 41.332 41.332 41.786 -0.454 RESID 232 (F): H 8.027 8.027 7.529 0.498 RESID 233 (Q): N 122.826 122.826 121.794 1.032 RESID 233 (Q): C 175.121 175.121 175.633 -0.512 RESID 233 (Q): CA 56.979 56.979 55.343 1.636 RESID 233 (Q): CB 31.049 31.049 26.782 4.267 RESID 233 (Q): H 8.244 8.244 8.904 -0.660 RESID 234 (Q): N 122.191 122.191 122.480 -0.289 RESID 234 (Q): HA 4.241 4.241 4.224 0.017 RESID 234 (Q): C 175.406 175.406 176.137 -0.731 RESID 234 (Q): CA 57.204 57.204 57.248 -0.044 RESID 234 (Q): CB 31.589 31.589 29.425 2.164 RESID 234 (Q): H 8.302 8.302 7.986 0.316 RESID 235 (A): N 126.651 126.651 123.177 3.474 RESID 235 (A): HA 4.369 4.369 4.646 -0.277 RESID 235 (A): C 176.730 176.730 176.545 0.185 RESID 235 (A): CA 53.867 53.867 52.095 1.772 RESID 235 (A): CB 20.976 20.976 18.779 2.197 RESID 235 (A): H 8.419 8.419 8.306 0.113 N HA C CA CB H RESID 108 (E): 2.542 -0.073 1.348 1.212 0.888 0.801 RESID 109 (A): -3.631 -0.354 1.141 2.144 0.188 -0.165 RESID 110 (V): 0.069 -0.121 0.383 1.922 0.224 -0.021 RESID 111 (M): -2.680 -0.928 0.643 1.825 2.042 -0.276 RESID 112 (E): -0.178 -0.109 -1.094 2.261 1.538 0.913 RESID 113 (D): -0.515 -0.044 -0.963 1.275 1.304 -0.496 RESID 114 (V): 0.700 0.183 -1.547 0.507 2.183 -0.000 RESID 115 (L): -3.902 -0.094 0.715 -0.323 0.640 -0.046 RESID 116 (R): -2.694 0.221 0.839 2.189 0.619 0.003 RESID 117 (P): ----- 0.124 2.360 1.403 1.585 ----- RESID 118 (L): -2.260 -0.019 -1.013 1.632 1.197 -0.376 RESID 119 (E): 1.026 -0.036 1.617 1.496 2.091 -0.062 RESID 120 (Q): 0.419 -0.119 -0.630 1.559 1.219 0.736 RESID 121 (A): -1.702 0.078 -0.317 1.125 0.060 0.390 RESID 122 (L): -1.347 -0.016 0.563 1.702 1.064 -0.182 RESID 123 (E): 1.751 0.012 1.176 1.614 0.795 -0.479 RESID 124 (D): -0.053 -0.116 0.212 1.492 0.911 0.486 RESID 125 (C): -2.332 -0.043 -0.088 3.448 0.141 -0.074 RESID 126 (R): 1.088 0.111 -0.028 2.327 1.677 -0.439 RESID 127 (G): 3.811 ----- -1.375 0.581 ----- 0.921 RESID 128 (H): -1.611 -0.133 -0.338 3.950 3.764 0.361 RESID 129 (T): 3.701 -0.378 -1.886 2.685 2.310 -0.198 RESID 130 (R): 7.038 -0.248 1.771 1.130 2.630 0.121 RESID 131 (K): ----- -0.622 2.453 7.228 2.349 ----- RESID 132 (Q): -0.774 0.212 2.545 3.197 2.587 1.246 RESID 133 (V): 3.727 0.077 1.248 1.090 2.818 -1.576 RESID 134 (C): 0.710 -0.148 0.023 3.569 0.610 -0.204 RESID 135 (D): -2.221 0.076 0.706 0.724 0.284 0.706 RESID 136 (D): 2.187 0.028 -0.290 1.858 1.913 -0.078 RESID 137 (I): -0.195 -0.259 -0.045 3.554 1.012 0.628 RESID 138 (S): -0.455 -0.130 1.330 2.191 4.659 0.140 RESID 139 (R): -1.003 0.147 1.030 1.500 1.425 0.270 RESID 140 (R): 0.720 0.091 -0.202 1.527 1.139 0.228 RESID 141 (L): -2.362 0.013 1.183 0.930 -0.064 0.593 RESID 142 (A): 1.111 0.134 0.883 1.697 0.700 0.314 RESID 143 (L): 0.698 -0.092 0.226 1.825 1.210 -0.055 RESID 144 (L): 2.261 -0.170 -0.536 1.848 -0.563 -0.578 RESID 145 (Q): 1.256 -0.102 -1.167 2.280 1.147 0.044 RESID 146 (E): 0.404 -0.215 1.842 2.447 2.439 0.578 RESID 147 (Q): 0.290 -0.195 -0.035 2.549 1.592 0.694 RESID 148 (W): 0.714 -0.286 4.555 1.100 -0.319 0.591 RESID 149 (A): 4.443 -0.141 -0.150 2.433 0.869 1.804 RESID 150 (G): 22.484 ----- -1.170 1.039 ----- -0.071 RESID 151 (G): -0.982 ----- 1.178 3.231 ----- -0.014 RESID 152 (K): 0.003 0.547 0.363 0.643 4.812 0.641 RESID 153 (L): 0.051 0.640 -1.918 -1.023 2.473 0.568 RESID 154 (S): 4.956 -0.085 -1.153 0.714 1.080 0.677 RESID 155 (I): -1.694 -0.098 -1.502 1.849 0.923 -0.013 RESID 156 (P): ----- 0.101 0.678 1.346 1.775 ----- RESID 157 (V): -1.730 -0.403 -0.406 1.757 1.631 -1.092 RESID 158 (K): -0.270 -0.422 0.139 2.564 2.269 0.166 RESID 159 (K): -3.146 -0.010 0.969 1.427 1.873 0.608 RESID 160 (R): 0.282 0.036 -0.248 1.923 1.579 0.104 RESID 161 (M): -1.347 0.457 0.924 -0.390 -1.881 0.632 RESID 162 (A): -0.043 0.004 0.697 1.936 0.676 0.095 RESID 163 (L): -0.288 0.123 0.400 1.686 0.827 0.052 RESID 164 (L): 2.146 -0.082 1.192 4.635 1.289 1.338 RESID 165 (V): -0.460 0.086 0.539 2.899 1.486 0.828 RESID 166 (Q): 6.401 -0.026 2.033 2.570 1.136 0.227 RESID 167 (E): 2.569 0.281 0.713 2.668 0.113 0.728 RESID 168 (L): 0.430 -0.328 3.681 3.268 2.276 0.844 RESID 169 (S): 5.190 -0.197 0.493 4.004 0.885 0.768 RESID 170 (S): -3.434 -0.279 -1.051 3.048 0.038 -0.191 RESID 171 (H): -6.878 -1.691 -1.297 0.798 -1.365 -1.124 RESID 172 (R): -1.158 -0.216 1.253 2.396 0.959 0.196 RESID 173 (W): -1.829 -0.259 1.135 -0.045 2.331 -0.861 RESID 174 (D): -2.631 -0.081 1.142 1.305 1.015 0.079 RESID 175 (A): 3.158 0.017 1.499 2.248 0.808 0.040 RESID 176 (A): -0.812 0.033 0.561 2.320 0.595 0.293 RESID 177 (D): 0.749 0.171 1.570 1.866 1.964 0.844 RESID 178 (D): -0.689 -0.061 1.000 1.632 1.280 0.821 RESID 179 (I): 6.159 -0.129 -0.789 2.193 2.036 0.207 RESID 180 (H): 3.123 0.027 -0.808 1.107 -0.482 0.606 RESID 181 (R): 0.913 -0.658 0.094 1.703 1.196 0.050 RESID 182 (S): -1.223 0.009 0.557 0.517 0.739 -0.155 RESID 183 (L): 1.054 0.008 -0.674 2.009 2.436 -0.278 RESID 184 (M): -0.279 0.024 -1.069 -0.438 0.485 -0.355 RESID 185 (V): -0.070 -0.136 1.349 2.203 2.024 -0.013 RESID 186 (D): -2.487 -0.311 0.098 0.951 1.705 0.365 RESID 187 (H): -1.375 0.228 1.701 2.111 1.673 -0.238 RESID 188 (V): -0.216 0.138 -0.811 1.833 0.351 -0.826 RESID 189 (T): 2.316 0.165 0.435 1.663 1.356 -0.434 RESID 190 (E): -1.034 0.285 0.943 1.311 4.212 -0.894 RESID 191 (V): 18.600 0.664 1.322 -0.246 1.413 -0.162 RESID 192 (S): 1.230 -0.266 1.620 4.010 ----- -0.055 RESID 193 (Q): -1.528 -0.087 -0.198 1.687 1.283 0.833 RESID 194 (W): -6.133 0.359 1.239 -1.108 4.447 -0.604 RESID 195 (M): 5.732 0.176 0.163 0.903 -0.569 1.035 RESID 196 (V): -2.241 0.117 -0.345 0.853 2.338 0.530 RESID 197 (G): 24.144 ----- -2.399 1.221 ----- -0.005 RESID 198 (V): -0.802 -0.005 -0.936 1.612 1.185 -0.204 RESID 199 (K): 0.771 -0.528 0.458 1.649 1.764 0.117 RESID 200 (R): -2.858 0.167 -0.906 -0.611 1.087 -0.151 RESID 201 (L): -0.298 -0.047 -0.379 1.653 2.017 0.027 RESID 202 (I): -0.830 -0.150 -1.453 4.666 4.023 0.612 RESID 203 (A): -2.099 -0.130 1.348 1.397 1.395 -0.500 RESID 204 (E): 2.269 -0.181 0.384 1.948 1.808 0.824 RESID 205 (K): 1.683 -0.098 -0.685 1.937 0.500 0.631 RESID 206 (R): -0.040 -1.928 -0.218 1.213 1.586 0.271 RESID 207 (S): -1.260 -0.254 -0.022 1.421 1.827 -0.253 RESID 208 (L): -0.363 -0.379 -0.757 1.261 1.761 -0.022 RESID 209 (F): 1.766 0.180 -0.317 0.028 2.396 0.124 RESID 210 (S): 3.165 -0.052 0.841 2.216 1.668 0.219 RESID 211 (E): 0.592 -0.093 1.363 2.488 2.288 0.837 RESID 212 (E): -3.386 -0.200 0.722 2.578 0.821 -0.210 RESID 213 (A): -3.222 -0.243 0.885 2.477 1.552 -0.479 RESID 214 (A): 0.205 -0.300 1.250 2.267 1.566 0.201 RESID 215 (N): 0.709 -0.102 0.963 2.166 1.671 0.270 RESID 216 (E): -0.008 -0.036 0.952 2.814 3.410 0.245 RESID 217 (E): -2.101 0.249 2.234 1.085 2.817 0.179 RESID 218 (K): 0.660 -0.204 0.979 1.898 0.893 0.116 RESID 219 (S): -1.222 -0.095 0.727 1.129 1.468 -0.638 RESID 220 (A): 2.753 -0.225 2.343 2.547 1.869 0.572 RESID 221 (A): -0.852 0.312 -0.308 1.051 2.344 0.376 RESID 222 (T): -0.594 -0.260 -0.629 -1.435 2.074 -0.331 RESID 223 (A): 1.701 -0.418 2.015 2.242 1.215 0.724 RESID 224 (E): -0.445 0.188 2.580 0.658 1.221 0.078 RESID 225 (K): -0.325 -0.181 0.364 2.046 0.214 0.045 RESID 226 (N): 3.872 -0.722 4.816 3.162 0.933 -0.473 RESID 228 (T): ----- 0.117 -0.459 0.442 1.647 ----- RESID 229 (I): 1.797 -0.142 3.360 1.907 -0.186 0.645 RESID 230 (P): ----- -0.396 -0.377 1.359 1.501 ----- RESID 231 (G): 0.065 ----- 0.383 1.586 ----- 0.037 RESID 232 (F): -2.205 -0.240 -0.034 3.092 -0.454 0.498 RESID 233 (Q): 1.032 ----- -0.512 1.636 4.267 -0.660 RESID 234 (Q): -0.289 0.017 -0.731 -0.044 2.164 0.316 RESID 235 (A): 3.474 -0.277 0.185 1.772 2.197 0.113 DATA CS_STAT_INFO N RMS: 4.160 ppm Count: 122 Average Difference: -0.670 +/- 4.123 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 132 Average Difference: 0.073 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.301 ppm Count: 128 Average Difference: -0.433 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 2.109 ppm Count: 128 Average Difference: -1.750 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.826 ppm Count: 122 Average Difference: -1.442 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 122 Average Difference: -0.149 +/- 0.532 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.351 0.128 RESID 107 (S): C 174.351 174.351 175.051 -0.700 RESID 107 (S): CA 59.866 59.866 59.013 0.853 RESID 107 (S): CB 65.266 65.266 63.395 1.871 RESID 108 (E): N 122.541 122.541 121.570 0.971 RESID 108 (E): HA 4.347 4.347 4.155 0.192 RESID 108 (E): C 175.869 175.869 175.000 0.869 RESID 108 (E): CA 57.652 57.652 56.039 1.613 RESID 108 (E): CB 31.700 31.700 29.831 1.869 RESID 108 (E): H 8.574 8.574 8.228 0.346 RESID 109 (A): N 125.664 125.664 126.298 -0.634 RESID 109 (A): HA 4.368 4.368 4.467 -0.099 RESID 109 (A): C 177.197 177.197 177.115 0.082 RESID 109 (A): CA 53.810 53.810 52.182 1.628 RESID 109 (A): CB 20.751 20.751 19.390 1.361 RESID 109 (A): H 8.410 8.410 8.357 0.053 RESID 110 (V): N 120.724 120.724 120.657 0.067 RESID 110 (V): HA 4.335 4.335 4.495 -0.160 RESID 110 (V): C 176.849 176.849 176.650 0.199 RESID 110 (V): CA 62.790 62.790 61.307 1.483 RESID 110 (V): CB 34.768 34.768 33.518 1.250 RESID 110 (V): H 8.473 8.473 8.168 0.305 RESID 111 (M): N 125.208 125.208 123.084 2.124 RESID 111 (M): HA 2.226 2.226 3.456 -1.230 RESID 111 (M): C 178.030 178.030 177.125 0.905 RESID 111 (M): CA 60.974 60.974 57.248 3.727 RESID 111 (M): CB 34.197 34.197 30.836 3.361 RESID 111 (M): H 8.509 8.509 8.518 -0.009 RESID 112 (E): N 118.056 118.056 120.224 -2.168 RESID 112 (E): HA 3.732 3.732 3.878 -0.146 RESID 112 (E): C 177.388 177.388 178.300 -0.912 RESID 112 (E): CA 62.098 62.098 59.747 2.351 RESID 112 (E): CB 30.496 30.496 29.034 1.462 RESID 112 (E): H 9.397 9.397 8.521 0.876 RESID 113 (D): N 117.095 117.095 118.717 -1.622 RESID 113 (D): HA 4.385 4.385 4.407 -0.022 RESID 113 (D): C 176.742 176.742 177.734 -0.992 RESID 113 (D): CA 57.619 57.619 56.585 1.034 RESID 113 (D): CB 42.069 42.069 40.670 1.399 RESID 113 (D): H 7.231 7.231 7.650 -0.419 RESID 114 (V): N 118.549 118.549 118.206 0.343 RESID 114 (V): HA 3.963 3.963 3.786 0.177 RESID 114 (V): C 175.643 175.643 177.043 -1.400 RESID 114 (V): CA 65.371 65.371 65.543 -0.172 RESID 114 (V): CB 33.922 33.922 31.950 1.972 RESID 114 (V): H 7.214 7.214 7.168 0.046 RESID 115 (L): N 117.461 117.461 120.245 -2.784 RESID 115 (L): HA 3.890 3.890 3.990 -0.100 RESID 115 (L): C 178.973 178.973 178.357 0.616 RESID 115 (L): CA 57.497 57.497 57.439 0.058 RESID 115 (L): CB 42.311 42.311 41.408 0.903 RESID 115 (L): H 8.019 8.019 7.752 0.267 RESID 116 (R): N 117.365 117.365 119.647 -2.282 RESID 116 (R): HA 4.292 4.292 4.127 0.165 RESID 116 (R): C 176.509 176.509 175.571 0.938 RESID 116 (R): CA 62.423 62.423 61.157 1.266 RESID 116 (R): CB 28.327 28.327 28.011 0.316 RESID 116 (R): H 7.882 7.882 7.629 0.253 RESID 117 (P): HA 4.434 4.434 4.497 -0.063 RESID 117 (P): C 180.558 180.558 177.806 2.752 RESID 117 (P): CA 66.904 66.904 64.507 2.397 RESID 117 (P): CB 32.861 32.861 31.259 1.602 RESID 118 (L): N 117.046 117.046 121.281 -4.235 RESID 118 (L): HA 4.060 4.060 4.075 -0.015 RESID 118 (L): C 177.453 177.453 178.391 -0.938 RESID 118 (L): CA 59.318 59.318 57.885 1.433 RESID 118 (L): CB 42.719 42.719 41.569 1.150 RESID 118 (L): H 6.990 6.990 7.455 -0.465 RESID 119 (E): N 119.211 119.211 117.297 1.914 RESID 119 (E): HA 3.789 3.789 3.890 -0.101 RESID 119 (E): C 180.390 180.390 178.661 1.729 RESID 119 (E): CA 60.926 60.926 59.017 1.909 RESID 119 (E): CB 30.835 30.835 28.723 2.112 RESID 119 (E): H 8.451 8.451 7.897 0.554 RESID 120 (Q): N 119.767 119.767 121.456 -1.689 RESID 120 (Q): HA 3.981 3.981 4.064 -0.083 RESID 120 (Q): C 177.214 177.214 177.988 -0.774 RESID 120 (Q): CA 59.674 59.674 58.458 1.216 RESID 120 (Q): CB 29.900 29.900 28.122 1.778 RESID 120 (Q): H 8.579 8.579 7.620 0.959 RESID 121 (A): N 121.251 121.251 121.875 -0.624 RESID 121 (A): HA 4.302 4.302 4.114 0.188 RESID 121 (A): C 179.006 179.006 179.619 -0.613 RESID 121 (A): CA 56.106 56.106 55.057 1.049 RESID 121 (A): CB 18.796 18.796 18.475 0.321 RESID 121 (A): H 7.896 7.896 7.672 0.224 RESID 122 (L): N 118.681 118.681 119.030 -0.349 RESID 122 (L): HA 4.023 4.023 3.890 0.133 RESID 122 (L): C 178.678 178.678 179.097 -0.419 RESID 122 (L): CA 59.430 59.430 57.856 1.574 RESID 122 (L): CB 42.169 42.169 41.679 0.490 RESID 122 (L): H 7.949 7.949 7.821 0.128 RESID 123 (E): N 119.947 119.947 117.854 2.093 RESID 123 (E): HA 3.991 3.991 3.948 0.043 RESID 123 (E): C 179.753 179.753 179.010 0.743 RESID 123 (E): CA 60.882 60.882 59.141 1.741 RESID 123 (E): CB 29.848 29.848 29.385 0.463 RESID 123 (E): H 7.969 7.969 8.247 -0.278 RESID 124 (D): N 118.471 118.471 118.701 -0.230 RESID 124 (D): HA 4.354 4.354 4.583 -0.229 RESID 124 (D): C 177.642 177.642 177.758 -0.116 RESID 124 (D): CA 58.225 58.225 56.812 1.413 RESID 124 (D): CB 42.086 42.086 41.428 0.657 RESID 124 (D): H 8.294 8.294 7.723 0.571 RESID 125 (C): N 115.072 115.072 118.354 -3.282 RESID 125 (C): HA 4.285 4.285 4.340 -0.055 RESID 125 (C): C 176.051 176.051 176.509 -0.458 RESID 125 (C): CA 63.028 63.028 60.268 2.760 RESID 125 (C): CB 28.398 28.398 28.172 0.226 RESID 125 (C): H 7.616 7.616 8.487 -0.871 RESID 126 (R): N 122.228 122.228 120.834 1.394 RESID 126 (R): HA 4.186 4.186 4.096 0.090 RESID 126 (R): C 177.484 177.484 177.533 -0.049 RESID 126 (R): CA 60.709 60.709 58.356 2.353 RESID 126 (R): CB 30.886 30.886 29.965 0.921 RESID 126 (R): H 7.728 7.728 7.679 0.049 RESID 127 (G): N 110.838 110.838 106.506 4.332 RESID 127 (G): C 173.625 173.625 175.071 -1.446 RESID 127 (G): CA 46.604 46.604 46.064 0.540 RESID 127 (G): H 8.899 8.899 7.692 1.207 RESID 128 (H): N 118.865 118.865 120.994 -2.129 RESID 128 (H): HA 4.622 4.622 4.676 -0.054 RESID 128 (H): C 174.621 174.621 174.870 -0.249 RESID 128 (H): CA 58.533 58.533 55.497 3.036 RESID 128 (H): CB 32.277 32.277 28.921 3.356 RESID 128 (H): H 7.950 7.950 7.916 0.034 RESID 129 (T): N 120.772 120.772 118.051 2.721 RESID 129 (T): HA 4.070 4.070 4.482 -0.412 RESID 129 (T): C 173.494 173.494 175.380 -1.886 RESID 129 (T): CA 64.464 64.464 60.527 3.937 RESID 129 (T): CB 70.755 70.755 68.646 2.109 RESID 129 (T): H 8.298 8.298 8.228 0.070 RESID 130 (R): N 126.026 126.026 120.146 5.880 RESID 130 (R): HA 4.143 4.143 4.119 0.024 RESID 130 (R): C 178.098 178.098 176.136 1.962 RESID 130 (R): CA 58.467 58.467 58.114 0.353 RESID 130 (R): CB 32.071 32.071 30.278 1.793 RESID 130 (R): H 8.682 8.682 8.486 0.196 RESID 131 (K): HA 3.850 3.850 4.340 -0.490 RESID 131 (K): C 177.640 177.640 176.145 1.495 RESID 131 (K): CA 62.341 62.341 56.314 6.027 RESID 131 (K): CB 34.132 34.132 34.177 -0.045 RESID 132 (Q): N 115.737 115.737 121.711 -5.974 RESID 132 (Q): HA 4.087 4.087 3.857 0.230 RESID 132 (Q): C 178.892 178.892 175.835 3.057 RESID 132 (Q): CA 60.988 60.988 58.465 2.523 RESID 132 (Q): CB 29.818 29.818 28.049 1.769 RESID 132 (Q): H 9.043 9.043 9.168 -0.125 RESID 133 (V): N 119.048 119.048 119.619 -0.571 RESID 133 (V): HA 3.836 3.836 3.681 0.155 RESID 133 (V): C 178.466 178.466 177.626 0.840 RESID 133 (V): CA 66.668 66.668 67.151 -0.483 RESID 133 (V): CB 33.027 33.027 31.350 1.677 RESID 133 (V): H 6.906 6.906 8.305 -1.399 RESID 134 (C): N 118.609 118.609 116.645 1.964 RESID 134 (C): HA 3.921 3.921 4.094 -0.173 RESID 134 (C): C 176.533 176.533 176.305 0.228 RESID 134 (C): CA 65.595 65.595 62.516 3.079 RESID 134 (C): CB 27.855 27.855 27.323 0.532 RESID 134 (C): H 7.766 7.766 8.556 -0.790 RESID 135 (D): N 119.650 119.650 122.905 -3.255 RESID 135 (D): HA 4.356 4.356 4.192 0.164 RESID 135 (D): C 178.622 178.622 177.947 0.675 RESID 135 (D): CA 58.458 58.458 58.872 -0.414 RESID 135 (D): CB 41.014 41.014 40.411 0.603 RESID 135 (D): H 8.955 8.955 7.993 0.962 RESID 136 (D): N 121.599 121.599 120.036 1.563 RESID 136 (D): HA 4.483 4.483 4.425 0.058 RESID 136 (D): C 178.367 178.367 178.600 -0.233 RESID 136 (D): CA 59.253 59.253 57.305 1.948 RESID 136 (D): CB 43.268 43.268 41.042 2.226 RESID 136 (D): H 7.593 7.593 8.447 -0.854 RESID 137 (I): N 118.951 118.951 119.456 -0.505 RESID 137 (I): HA 3.475 3.475 3.634 -0.159 RESID 137 (I): C 178.280 178.280 177.985 0.295 RESID 137 (I): CA 68.576 68.576 65.149 3.427 RESID 137 (I): CB 39.050 39.050 37.918 1.132 RESID 137 (I): H 8.427 8.427 7.692 0.735 RESID 138 (S): N 114.230 114.230 115.175 -0.945 RESID 138 (S): HA 4.039 4.039 4.101 -0.062 RESID 138 (S): C 177.587 177.587 176.515 1.072 RESID 138 (S): CA 63.972 63.972 61.945 2.027 RESID 138 (S): CB 67.648 67.648 63.051 4.597 RESID 138 (S): H 8.703 8.703 8.592 0.111 RESID 139 (R): N 120.733 120.733 121.357 -0.624 RESID 139 (R): HA 4.165 4.165 4.078 0.087 RESID 139 (R): C 179.544 179.544 178.532 1.012 RESID 139 (R): CA 60.826 60.826 58.775 2.051 RESID 139 (R): CB 31.689 31.689 30.083 1.606 RESID 139 (R): H 7.910 7.910 8.191 -0.281 RESID 140 (R): N 119.560 119.560 119.971 -0.411 RESID 140 (R): HA 4.279 4.279 4.176 0.103 RESID 140 (R): C 178.626 178.626 178.537 0.089 RESID 140 (R): CA 60.440 60.440 59.205 1.235 RESID 140 (R): CB 31.195 31.195 30.059 1.136 RESID 140 (R): H 8.158 8.158 8.082 0.076 RESID 141 (L): N 119.240 119.240 120.400 -1.160 RESID 141 (L): HA 4.029 4.029 3.816 0.213 RESID 141 (L): C 179.120 179.120 178.515 0.605 RESID 141 (L): CA 58.958 58.958 57.924 1.034 RESID 141 (L): CB 41.783 41.783 41.690 0.093 RESID 141 (L): H 8.920 8.920 8.270 0.650 RESID 142 (A): N 121.973 121.973 121.012 0.961 RESID 142 (A): HA 4.190 4.190 3.900 0.290 RESID 142 (A): C 180.545 180.545 179.688 0.857 RESID 142 (A): CA 56.403 56.403 55.078 1.325 RESID 142 (A): CB 18.985 18.985 18.015 0.970 RESID 142 (A): H 7.927 7.927 7.764 0.163 RESID 143 (L): N 120.856 120.856 119.301 1.555 RESID 143 (L): HA 3.970 3.970 3.920 0.050 RESID 143 (L): C 178.453 178.453 178.795 -0.342 RESID 143 (L): CA 59.113 59.113 57.483 1.630 RESID 143 (L): CB 43.463 43.463 41.970 1.493 RESID 143 (L): H 7.592 7.592 7.462 0.130 RESID 144 (L): N 122.265 122.265 118.643 3.622 RESID 144 (L): HA 3.045 3.045 3.271 -0.226 RESID 144 (L): C 177.353 177.353 178.832 -1.479 RESID 144 (L): CA 59.832 59.832 57.445 2.387 RESID 144 (L): CB 41.243 41.243 41.637 -0.394 RESID 144 (L): H 7.753 7.753 7.864 -0.111 RESID 145 (Q): N 118.220 118.220 117.858 0.362 RESID 145 (Q): HA 3.776 3.776 3.874 -0.098 RESID 145 (Q): C 177.136 177.136 178.517 -1.381 RESID 145 (Q): CA 61.019 61.019 58.587 2.432 RESID 145 (Q): CB 29.422 29.422 27.984 1.438 RESID 145 (Q): H 8.016 8.016 8.242 -0.226 RESID 146 (E): N 119.018 119.018 118.968 0.050 RESID 146 (E): HA 4.002 4.002 3.970 0.032 RESID 146 (E): C 180.779 180.779 179.298 1.481 RESID 146 (E): CA 60.849 60.849 59.038 1.811 RESID 146 (E): CB 31.421 31.421 28.813 2.608 RESID 146 (E): H 8.170 8.170 7.969 0.201 RESID 147 (Q): N 120.239 120.239 119.110 1.129 RESID 147 (Q): HA 3.983 3.983 4.247 -0.264 RESID 147 (Q): C 177.859 177.859 177.748 0.111 RESID 147 (Q): CA 60.919 60.919 58.602 2.317 RESID 147 (Q): CB 29.849 29.849 28.860 0.989 RESID 147 (Q): H 8.608 8.608 7.620 0.988 RESID 148 (W): N 121.895 121.895 121.250 0.645 RESID 148 (W): HA 3.992 3.992 4.495 -0.503 RESID 148 (W): C 181.352 181.352 177.513 3.839 RESID 148 (W): CA 61.600 61.600 60.000 1.600 RESID 148 (W): CB 29.397 29.397 29.524 -0.128 RESID 148 (W): H 8.881 8.881 7.857 1.024 RESID 149 (A): N 123.550 123.550 121.131 2.419 RESID 149 (A): HA 4.339 4.339 4.229 0.111 RESID 149 (A): C 179.414 179.414 178.991 0.423 RESID 149 (A): CA 56.420 56.420 54.381 2.039 RESID 149 (A): CB 19.553 19.553 18.793 0.760 RESID 149 (A): H 9.342 9.342 8.304 1.038 RESID 150 (G): N 128.876 128.876 106.482 22.394 RESID 150 (G): C 174.719 174.719 175.238 -0.519 RESID 150 (G): CA 46.410 46.410 45.713 0.697 RESID 150 (G): H 7.961 7.961 7.691 0.270 RESID 151 (G): N 107.927 107.927 108.350 -0.423 RESID 151 (G): C 175.708 175.708 175.480 0.228 RESID 151 (G): CA 48.024 48.024 45.096 2.928 RESID 151 (G): H 7.792 7.792 8.601 -0.809 RESID 152 (K): N 116.887 116.887 120.142 -3.255 RESID 152 (K): HA 4.340 4.340 4.128 0.212 RESID 152 (K): C 176.210 176.210 177.143 -0.933 RESID 152 (K): CA 57.042 57.042 57.418 -0.376 RESID 152 (K): CB 34.144 34.144 32.795 1.349 RESID 152 (K): H 8.222 8.222 7.975 0.247 RESID 153 (L): N 119.060 119.060 122.590 -3.530 RESID 153 (L): HA 4.848 4.848 4.187 0.661 RESID 153 (L): C 176.180 176.180 176.683 -0.503 RESID 153 (L): CA 54.428 54.428 55.182 -0.754 RESID 153 (L): CB 44.858 44.858 41.721 3.137 RESID 153 (L): H 8.009 8.009 7.731 0.278 RESID 154 (S): N 121.240 121.240 120.001 1.239 RESID 154 (S): HA 4.287 4.287 4.361 -0.074 RESID 154 (S): C 174.777 174.777 176.666 -1.889 RESID 154 (S): CA 59.173 59.173 58.383 0.790 RESID 154 (S): CB 66.026 66.026 64.193 1.833 RESID 154 (S): H 9.663 9.663 8.061 1.602 RESID 155 (I): N 120.889 120.889 124.114 -3.225 RESID 155 (I): HA 3.650 3.650 3.688 -0.038 RESID 155 (I): C 174.817 174.817 175.560 -0.743 RESID 155 (I): CA 68.001 68.001 67.023 0.978 RESID 155 (I): CB 37.115 37.115 35.092 2.023 RESID 155 (I): H 8.744 8.744 8.862 -0.118 RESID 156 (P): HA 4.222 4.222 4.112 0.110 RESID 156 (P): C 179.249 179.249 178.814 0.435 RESID 156 (P): CA 67.321 67.321 66.239 1.083 RESID 156 (P): CB 32.698 32.698 30.750 1.948 RESID 157 (V): N 116.081 116.081 116.270 -0.189 RESID 157 (V): HA 3.246 3.246 3.686 -0.440 RESID 157 (V): C 177.458 177.458 177.920 -0.462 RESID 157 (V): CA 67.830 67.830 66.146 1.684 RESID 157 (V): CB 32.736 32.736 30.981 1.755 RESID 157 (V): H 6.543 6.543 7.611 -1.068 RESID 158 (K): N 119.683 119.683 120.028 -0.345 RESID 158 (K): HA 3.346 3.346 3.611 -0.265 RESID 158 (K): C 179.120 179.120 178.713 0.407 RESID 158 (K): CA 62.091 62.091 59.291 2.800 RESID 158 (K): CB 33.906 33.906 31.433 2.473 RESID 158 (K): H 7.678 7.678 7.485 0.193 RESID 159 (K): N 117.028 117.028 120.406 -3.378 RESID 159 (K): HA 3.994 3.994 3.935 0.059 RESID 159 (K): C 180.318 180.318 179.324 0.994 RESID 159 (K): CA 61.186 61.186 59.433 1.753 RESID 159 (K): CB 34.228 34.228 32.350 1.878 RESID 159 (K): H 8.481 8.481 8.289 0.192 RESID 160 (R): N 118.837 118.837 118.298 0.539 RESID 160 (R): HA 4.111 4.111 4.068 0.043 RESID 160 (R): C 178.789 178.789 179.052 -0.263 RESID 160 (R): CA 60.886 60.886 58.333 2.553 RESID 160 (R): CB 31.761 31.761 29.892 1.869 RESID 160 (R): H 8.112 8.112 8.336 -0.224 RESID 161 (M): N 118.107 118.107 118.695 -0.588 RESID 161 (M): HA 4.886 4.886 4.270 0.616 RESID 161 (M): C 178.599 178.599 177.428 1.171 RESID 161 (M): CA 56.947 56.947 56.869 0.078 RESID 161 (M): CB 30.642 30.642 32.204 -1.562 RESID 161 (M): H 8.642 8.642 8.159 0.483 RESID 162 (A): N 122.349 122.349 122.400 -0.051 RESID 162 (A): HA 4.182 4.182 4.161 0.021 RESID 162 (A): C 180.324 180.324 179.298 1.026 RESID 162 (A): CA 56.796 56.796 55.051 1.744 RESID 162 (A): CB 18.756 18.756 18.343 0.413 RESID 162 (A): H 8.058 8.058 8.042 0.016 RESID 163 (L): N 119.486 119.486 118.728 0.758 RESID 163 (L): HA 4.197 4.197 4.158 0.039 RESID 163 (L): C 178.571 178.571 178.755 -0.184 RESID 163 (L): CA 59.049 59.049 56.682 2.366 RESID 163 (L): CB 42.902 42.902 40.886 2.015 RESID 163 (L): H 7.491 7.491 7.556 -0.065 RESID 164 (L): N 122.488 122.488 120.879 1.609 RESID 164 (L): HA 3.829 3.829 3.996 -0.167 RESID 164 (L): C 179.708 179.708 178.594 1.114 RESID 164 (L): CA 62.588 62.588 58.084 4.504 RESID 164 (L): CB 43.391 43.391 41.978 1.413 RESID 164 (L): H 8.752 8.752 7.349 1.403 RESID 165 (V): N 115.510 115.510 117.947 -2.437 RESID 165 (V): HA 3.746 3.746 3.646 0.100 RESID 165 (V): C 178.030 178.030 178.139 -0.109 RESID 165 (V): CA 68.299 68.299 66.504 1.794 RESID 165 (V): CB 32.984 32.984 30.986 1.998 RESID 165 (V): H 8.359 8.359 7.546 0.813 RESID 166 (Q): N 123.522 123.522 116.306 7.216 RESID 166 (Q): HA 4.123 4.123 4.102 0.021 RESID 166 (Q): C 179.298 179.298 177.792 1.506 RESID 166 (Q): CA 60.447 60.447 58.298 2.149 RESID 166 (Q): CB 29.702 29.702 27.893 1.809 RESID 166 (Q): H 7.814 7.814 7.813 0.001 RESID 167 (E): N 119.540 119.540 118.466 1.074 RESID 167 (E): HA 4.568 4.568 4.206 0.362 RESID 167 (E): C 179.546 179.546 178.938 0.608 RESID 167 (E): CA 59.592 59.592 57.004 2.588 RESID 167 (E): CB 29.745 29.745 29.564 0.181 RESID 167 (E): H 8.235 8.235 7.654 0.581 RESID 168 (L): N 120.668 120.668 120.871 -0.203 RESID 168 (L): HA 3.742 3.742 4.138 -0.396 RESID 168 (L): C 180.824 180.824 177.844 2.980 RESID 168 (L): CA 59.810 59.810 56.639 3.171 RESID 168 (L): CB 44.339 44.339 42.099 2.240 RESID 168 (L): H 8.606 8.606 8.369 0.237 RESID 169 (S): N 116.809 116.809 111.827 4.982 RESID 169 (S): HA 4.171 4.171 4.392 -0.221 RESID 169 (S): C 174.826 174.826 174.557 0.269 RESID 169 (S): CA 62.924 62.924 58.932 3.992 RESID 169 (S): CB 64.451 64.451 63.636 0.815 RESID 169 (S): H 8.771 8.771 7.832 0.939 RESID 170 (S): N 114.550 114.550 113.328 1.222 RESID 170 (S): HA 4.217 4.217 4.272 -0.055 RESID 170 (S): C 172.334 172.334 172.912 -0.578 RESID 170 (S): CA 59.713 59.713 55.699 4.014 RESID 170 (S): CB 64.736 64.736 64.074 0.662 RESID 170 (S): H 7.235 7.235 7.503 -0.268 RESID 171 (H): N 113.323 113.323 117.480 -4.157 RESID 171 (H): HA 2.083 2.083 3.685 -1.602 RESID 171 (H): C 173.019 173.019 175.291 -2.272 RESID 171 (H): CA 56.195 56.195 55.346 0.849 RESID 171 (H): CB 27.171 27.171 29.196 -2.025 RESID 171 (H): H 7.478 7.478 8.258 -0.780 RESID 172 (R): N 120.421 120.421 121.597 -1.176 RESID 172 (R): HA 4.190 4.190 4.321 -0.131 RESID 172 (R): C 176.406 176.406 175.179 1.227 RESID 172 (R): CA 56.224 56.224 55.234 0.990 RESID 172 (R): CB 28.760 28.760 27.890 0.870 RESID 172 (R): H 7.778 7.778 7.496 0.282 RESID 173 (W): N 119.398 119.398 121.485 -2.087 RESID 173 (W): HA 4.077 4.077 4.340 -0.263 RESID 173 (W): C 178.610 178.610 177.612 0.998 RESID 173 (W): CA 59.805 59.805 60.068 -0.263 RESID 173 (W): CB 31.826 31.826 29.390 2.436 RESID 173 (W): H 6.458 6.458 7.714 -1.256 RESID 174 (D): N 116.076 116.076 117.750 -1.674 RESID 174 (D): HA 4.395 4.395 4.524 -0.129 RESID 174 (D): C 178.097 178.097 177.354 0.743 RESID 174 (D): CA 58.603 58.603 57.177 1.426 RESID 174 (D): CB 41.348 41.348 40.681 0.667 RESID 174 (D): H 8.632 8.632 8.686 -0.054 RESID 175 (A): N 123.837 123.837 121.013 2.824 RESID 175 (A): HA 4.225 4.225 4.241 -0.016 RESID 175 (A): C 181.054 181.054 178.292 2.762 RESID 175 (A): CA 56.230 56.230 53.828 2.402 RESID 175 (A): CB 19.422 19.422 18.781 0.641 RESID 175 (A): H 7.813 7.813 7.519 0.294 RESID 176 (A): N 120.251 120.251 119.210 1.041 RESID 176 (A): HA 4.084 4.084 4.185 -0.101 RESID 176 (A): C 179.002 179.002 178.335 0.667 RESID 176 (A): CA 56.892 56.892 54.306 2.586 RESID 176 (A): CB 19.135 19.135 18.604 0.531 RESID 176 (A): H 8.160 8.160 7.445 0.715 RESID 177 (D): N 118.563 118.563 117.422 1.141 RESID 177 (D): HA 4.623 4.623 4.625 -0.002 RESID 177 (D): C 178.875 178.875 178.249 0.626 RESID 177 (D): CA 58.921 58.921 56.524 2.397 RESID 177 (D): CB 43.043 43.043 41.386 1.657 RESID 177 (D): H 8.698 8.698 7.842 0.856 RESID 178 (D): N 119.854 119.854 120.979 -1.125 RESID 178 (D): HA 4.361 4.361 4.440 -0.079 RESID 178 (D): C 179.303 179.303 178.085 1.218 RESID 178 (D): CA 59.077 59.077 57.192 1.885 RESID 178 (D): CB 42.178 42.178 40.837 1.341 RESID 178 (D): H 8.549 8.549 8.014 0.535 RESID 179 (I): N 121.160 121.160 114.249 6.911 RESID 179 (I): HA 3.811 3.811 3.967 -0.156 RESID 179 (I): C 176.483 176.483 176.985 -0.502 RESID 179 (I): CA 66.453 66.453 63.035 3.417 RESID 179 (I): CB 39.172 39.172 36.906 2.266 RESID 179 (I): H 7.785 7.785 7.470 0.315 RESID 180 (H): N 123.662 123.662 119.577 4.085 RESID 180 (H): HA 4.296 4.296 4.385 -0.089 RESID 180 (H): C 176.309 176.309 177.463 -1.154 RESID 180 (H): CA 61.684 61.684 60.529 1.155 RESID 180 (H): CB 29.366 29.366 29.817 -0.451 RESID 180 (H): H 8.159 8.159 8.077 0.082 RESID 181 (R): N 120.178 120.178 119.384 0.794 RESID 181 (R): HA 3.278 3.278 4.067 -0.789 RESID 181 (R): C 179.106 179.106 178.346 0.760 RESID 181 (R): CA 61.203 61.203 59.287 1.916 RESID 181 (R): CB 31.293 31.293 29.459 1.834 RESID 181 (R): H 8.069 8.069 7.811 0.258 RESID 182 (S): N 114.683 114.683 116.594 -1.911 RESID 182 (S): HA 4.251 4.251 4.301 -0.050 RESID 182 (S): C 176.845 176.845 176.464 0.381 RESID 182 (S): CA 62.484 62.484 61.734 0.750 RESID 182 (S): CB 64.001 64.001 62.978 1.023 RESID 182 (S): H 7.932 7.932 7.662 0.270 RESID 183 (L): N 123.930 123.930 122.908 1.022 RESID 183 (L): HA 4.134 4.134 4.135 -0.001 RESID 183 (L): C 178.157 178.157 178.893 -0.736 RESID 183 (L): CA 59.734 59.734 57.480 2.254 RESID 183 (L): CB 44.324 44.324 41.982 2.342 RESID 183 (L): H 8.018 8.018 7.555 0.463 RESID 184 (M): N 115.741 115.741 117.624 -1.883 RESID 184 (M): HA 4.062 4.062 4.195 -0.133 RESID 184 (M): C 176.846 176.846 178.138 -1.292 RESID 184 (M): CA 57.300 57.300 57.496 -0.196 RESID 184 (M): CB 32.309 32.309 31.748 0.561 RESID 184 (M): H 7.595 7.595 8.577 -0.982 RESID 185 (V): N 116.853 116.853 116.175 0.678 RESID 185 (V): HA 3.841 3.841 3.973 -0.132 RESID 185 (V): C 178.329 178.329 177.138 1.191 RESID 185 (V): CA 66.402 66.402 64.431 1.971 RESID 185 (V): CB 33.923 33.923 31.694 2.229 RESID 185 (V): H 7.394 7.394 7.538 -0.144 RESID 186 (D): N 117.411 117.411 119.828 -2.417 RESID 186 (D): HA 4.424 4.424 4.518 -0.094 RESID 186 (D): C 177.211 177.211 176.769 0.442 RESID 186 (D): CA 57.537 57.537 55.572 1.964 RESID 186 (D): CB 43.841 43.841 42.367 1.474 RESID 186 (D): H 8.087 8.087 7.570 0.517 RESID 187 (H): N 117.650 117.650 117.632 0.018 RESID 187 (H): HA 5.043 5.043 4.787 0.256 RESID 187 (H): C 176.373 176.373 174.457 1.916 RESID 187 (H): CA 56.476 56.476 54.927 1.549 RESID 187 (H): CB 31.746 31.746 30.140 1.606 RESID 187 (H): H 8.053 8.053 8.424 -0.371 RESID 188 (V): N 120.582 120.582 120.764 -0.182 RESID 188 (V): HA 3.841 3.841 3.907 -0.066 RESID 188 (V): C 176.611 176.611 176.720 -0.109 RESID 188 (V): CA 67.293 67.293 64.548 2.745 RESID 188 (V): CB 32.759 32.759 32.528 0.231 RESID 188 (V): H 7.223 7.223 8.227 -1.004 RESID 189 (T): N 113.382 113.382 107.447 5.935 RESID 189 (T): HA 4.160 4.160 4.327 -0.167 RESID 189 (T): C 176.737 176.737 174.707 2.030 RESID 189 (T): CA 66.508 66.508 62.771 3.737 RESID 189 (T): CB 69.823 69.823 68.612 1.211 RESID 189 (T): H 7.942 7.942 7.941 0.001 RESID 190 (E): N 119.757 119.757 122.919 -3.162 RESID 190 (E): HA 4.505 4.505 4.354 0.151 RESID 190 (E): C 178.280 178.280 177.207 1.073 RESID 190 (E): CA 59.759 59.759 57.585 2.174 RESID 190 (E): CB 33.698 33.698 31.032 2.666 RESID 190 (E): H 7.844 7.844 7.802 0.042 RESID 191 (V): N 130.934 130.934 113.015 17.919 RESID 191 (V): HA 4.102 4.102 3.751 0.351 RESID 191 (V): C 177.623 177.623 175.881 1.742 RESID 191 (V): CA 60.981 60.981 61.122 -0.141 RESID 191 (V): CB 33.643 33.643 32.478 1.165 RESID 191 (V): H 7.251 7.251 7.301 -0.050 RESID 192 (S): N 116.247 116.247 114.592 1.655 RESID 192 (S): HA 3.912 3.912 4.112 -0.200 RESID 192 (S): C 176.209 176.209 175.492 0.717 RESID 192 (S): CA 64.177 64.177 59.763 4.414 RESID 192 (S): H 7.732 7.732 8.173 -0.441 RESID 193 (Q): N 118.123 118.123 122.538 -4.415 RESID 193 (Q): HA 4.218 4.218 4.217 0.001 RESID 193 (Q): C 176.668 176.668 177.084 -0.416 RESID 193 (Q): CA 60.004 60.004 57.943 2.061 RESID 193 (Q): CB 30.771 30.771 28.761 2.010 RESID 193 (Q): H 8.595 8.595 8.075 0.520 RESID 194 (W): N 111.239 111.239 115.947 -4.708 RESID 194 (W): HA 5.083 5.083 4.903 0.180 RESID 194 (W): C 179.192 179.192 177.171 2.021 RESID 194 (W): CA 56.589 56.589 56.049 0.540 RESID 194 (W): CB 33.542 33.542 28.848 4.694 RESID 194 (W): H 6.891 6.891 7.385 -0.494 RESID 195 (M): N 125.135 125.135 122.619 2.516 RESID 195 (M): HA 4.435 4.435 4.111 0.324 RESID 195 (M): C 177.344 177.344 177.489 -0.145 RESID 195 (M): CA 59.666 59.666 58.781 0.885 RESID 195 (M): CB 31.535 31.535 31.898 -0.363 RESID 195 (M): H 8.255 8.255 7.367 0.888 RESID 196 (V): N 117.564 117.564 117.723 -0.159 RESID 196 (V): HA 3.845 3.845 3.671 0.174 RESID 196 (V): C 177.994 177.994 177.282 0.712 RESID 196 (V): CA 66.868 66.868 64.309 2.559 RESID 196 (V): CB 33.021 33.021 31.446 1.575 RESID 196 (V): H 8.116 8.116 8.320 -0.204 RESID 197 (G): N 131.356 131.356 108.648 22.708 RESID 197 (G): C 173.921 173.921 176.237 -2.316 RESID 197 (G): CA 48.221 48.221 47.496 0.725 RESID 197 (G): H 7.731 7.731 8.088 -0.357 RESID 198 (V): N 122.081 122.081 121.495 0.586 RESID 198 (V): HA 3.575 3.575 3.775 -0.200 RESID 198 (V): C 176.638 176.638 178.031 -1.393 RESID 198 (V): CA 67.989 67.989 66.520 1.469 RESID 198 (V): CB 33.056 33.056 31.730 1.326 RESID 198 (V): H 7.215 7.215 8.541 -1.326 RESID 199 (K): N 119.054 119.054 119.659 -0.605 RESID 199 (K): HA 3.401 3.401 4.003 -0.602 RESID 199 (K): C 178.762 178.762 178.545 0.217 RESID 199 (K): CA 61.034 61.034 58.394 2.640 RESID 199 (K): CB 33.437 33.437 31.766 1.671 RESID 199 (K): H 8.372 8.372 7.450 0.922 RESID 200 (R): N 117.982 117.982 118.985 -1.003 RESID 200 (R): HA 4.189 4.189 4.032 0.157 RESID 200 (R): C 177.288 177.288 178.636 -1.348 RESID 200 (R): CA 58.651 58.651 59.164 -0.513 RESID 200 (R): CB 31.182 31.182 30.015 1.167 RESID 200 (R): H 7.690 7.690 7.806 -0.116 RESID 201 (L): N 120.496 120.496 121.213 -0.717 RESID 201 (L): HA 3.970 3.970 4.122 -0.152 RESID 201 (L): C 177.943 177.943 178.293 -0.350 RESID 201 (L): CA 59.517 59.517 57.433 2.084 RESID 201 (L): CB 43.866 43.866 42.056 1.810 RESID 201 (L): H 8.033 8.033 7.537 0.496 RESID 202 (I): N 117.561 117.561 118.973 -1.412 RESID 202 (I): HA 3.381 3.381 3.661 -0.280 RESID 202 (I): C 176.655 176.655 178.025 -1.370 RESID 202 (I): CA 67.813 67.813 62.646 5.167 RESID 202 (I): CB 40.107 40.107 36.125 3.982 RESID 202 (I): H 8.032 8.032 7.496 0.536 RESID 203 (A): N 119.489 119.489 122.008 -2.519 RESID 203 (A): HA 3.876 3.876 3.983 -0.107 RESID 203 (A): C 181.084 181.084 179.638 1.446 RESID 203 (A): CA 56.508 56.508 55.340 1.168 RESID 203 (A): CB 19.706 19.706 18.084 1.621 RESID 203 (A): H 7.226 7.226 8.357 -1.131 RESID 204 (E): N 118.609 118.609 117.745 0.864 RESID 204 (E): HA 3.971 3.971 4.107 -0.136 RESID 204 (E): C 179.562 179.562 179.257 0.305 RESID 204 (E): CA 59.757 59.757 58.501 1.256 RESID 204 (E): CB 31.102 31.102 29.491 1.611 RESID 204 (E): H 8.791 8.791 7.659 1.132 RESID 205 (K): N 121.131 121.131 119.498 1.633 RESID 205 (K): HA 3.808 3.808 3.782 0.026 RESID 205 (K): C 178.200 178.200 178.648 -0.448 RESID 205 (K): CA 59.495 59.495 57.620 1.875 RESID 205 (K): CB 31.510 31.510 30.856 0.654 RESID 205 (K): H 8.476 8.476 7.463 1.013 RESID 206 (R): N 119.385 119.385 116.396 2.989 RESID 206 (R): HA 2.347 2.347 4.434 -2.087 RESID 206 (R): C 178.458 178.458 178.126 0.332 RESID 206 (R): CA 60.100 60.100 58.681 1.419 RESID 206 (R): CB 31.317 31.317 29.768 1.549 RESID 206 (R): H 7.856 7.856 7.797 0.059 RESID 207 (S): N 113.946 113.946 112.595 1.351 RESID 207 (S): HA 4.142 4.142 4.441 -0.299 RESID 207 (S): C 176.074 176.074 176.039 0.035 RESID 207 (S): CA 62.047 62.047 59.179 2.868 RESID 207 (S): CB 64.679 64.679 63.274 1.405 RESID 207 (S): H 7.454 7.454 7.808 -0.354 RESID 208 (L): N 122.148 122.148 122.489 -0.341 RESID 208 (L): HA 3.798 3.798 4.121 -0.323 RESID 208 (L): C 177.749 177.749 178.234 -0.485 RESID 208 (L): CA 58.072 58.072 56.333 1.739 RESID 208 (L): CB 43.456 43.456 41.727 1.729 RESID 208 (L): H 7.551 7.551 7.159 0.392 RESID 209 (F): N 118.533 118.533 118.935 -0.402 RESID 209 (F): HA 4.463 4.463 4.132 0.331 RESID 209 (F): C 176.401 176.401 177.072 -0.671 RESID 209 (F): CA 60.448 60.448 61.010 -0.562 RESID 209 (F): CB 41.175 41.175 38.550 2.625 RESID 209 (F): H 7.777 7.777 7.946 -0.169 RESID 210 (S): N 115.725 115.725 112.915 2.810 RESID 210 (S): HA 4.416 4.416 4.346 0.070 RESID 210 (S): C 175.089 175.089 174.698 0.391 RESID 210 (S): CA 60.629 60.629 60.952 -0.322 RESID 210 (S): CB 65.265 65.265 63.577 1.688 RESID 210 (S): H 7.880 7.880 7.884 -0.004 RESID 211 (E): N 122.913 122.913 120.595 2.318 RESID 211 (E): HA 4.246 4.246 4.404 -0.158 RESID 211 (E): C 177.126 177.126 176.164 0.962 RESID 211 (E): CA 58.603 58.603 55.693 2.910 RESID 211 (E): CB 31.587 31.587 27.447 4.140 RESID 211 (E): H 8.313 8.313 7.457 0.856 RESID 212 (E): N 120.869 120.869 120.688 0.181 RESID 212 (E): HA 4.237 4.237 4.067 0.170 RESID 212 (E): C 177.072 177.072 176.413 0.659 RESID 212 (E): CA 58.682 58.682 57.226 1.456 RESID 212 (E): CB 31.542 31.542 29.931 1.611 RESID 212 (E): H 8.255 8.255 8.012 0.243 RESID 213 (A): N 124.270 124.270 122.276 1.994 RESID 213 (A): HA 4.226 4.226 3.946 0.280 RESID 213 (A): C 178.127 178.127 177.905 0.222 RESID 213 (A): CA 54.430 54.430 52.956 1.474 RESID 213 (A): CB 20.229 20.229 17.999 2.230 RESID 213 (A): H 8.179 8.179 7.740 0.439 RESID 214 (A): N 122.462 122.462 123.297 -0.835 RESID 214 (A): HA 4.312 4.312 4.035 0.277 RESID 214 (A): C 178.006 178.006 177.999 0.007 RESID 214 (A): CA 54.214 54.214 52.328 1.886 RESID 214 (A): CB 20.391 20.391 18.875 1.516 RESID 214 (A): H 8.111 8.111 8.543 -0.432 RESID 215 (N): N 117.716 117.716 115.604 2.112 RESID 215 (N): HA 4.660 4.660 4.469 0.191 RESID 215 (N): C 175.710 175.710 175.577 0.133 RESID 215 (N): CA 54.819 54.819 53.606 1.213 RESID 215 (N): CB 40.395 40.395 37.198 3.197 RESID 215 (N): H 8.249 8.249 8.543 -0.294 RESID 216 (E): N 121.563 121.563 117.179 4.384 RESID 216 (E): HA 4.244 4.244 4.144 0.100 RESID 216 (E): C 176.856 176.856 177.938 -1.082 RESID 216 (E): CA 58.160 58.160 58.161 -0.001 RESID 216 (E): CB 31.800 31.800 29.635 2.165 RESID 216 (E): H 8.306 8.306 8.854 -0.548 RESID 217 (E): N 121.915 121.915 119.945 1.970 RESID 217 (E): HA 4.233 4.233 4.333 -0.100 RESID 217 (E): C 177.015 177.015 177.523 -0.508 RESID 217 (E): CA 58.421 58.421 57.544 0.878 RESID 217 (E): CB 31.490 31.490 29.844 1.646 RESID 217 (E): H 8.368 8.368 8.230 0.138 RESID 218 (K): N 122.104 122.104 119.694 2.410 RESID 218 (K): HA 4.330 4.330 4.472 -0.142 RESID 218 (K): C 177.018 177.018 176.727 0.291 RESID 218 (K): CA 57.988 57.988 55.842 2.146 RESID 218 (K): CB 34.350 34.350 31.396 2.954 RESID 218 (K): H 8.280 8.280 8.369 -0.089 RESID 219 (S): N 116.631 116.631 114.933 1.698 RESID 219 (S): HA 4.406 4.406 4.375 0.031 RESID 219 (S): C 174.738 174.738 175.009 -0.271 RESID 219 (S): CA 60.021 60.021 60.345 -0.324 RESID 219 (S): CB 65.267 65.267 63.647 1.620 RESID 219 (S): H 8.283 8.283 8.290 -0.007 RESID 220 (A): N 125.911 125.911 123.517 2.394 RESID 220 (A): HA 4.324 4.324 4.526 -0.202 RESID 220 (A): C 177.791 177.791 175.426 2.365 RESID 220 (A): CA 54.145 54.145 52.267 1.878 RESID 220 (A): CB 20.591 20.591 19.402 1.189 RESID 220 (A): H 8.302 8.302 7.997 0.305 RESID 221 (A): N 122.782 122.782 127.488 -4.706 RESID 221 (A): HA 4.309 4.309 4.720 -0.411 RESID 221 (A): C 178.245 178.245 177.218 1.027 RESID 221 (A): CA 54.262 54.262 52.199 2.063 RESID 221 (A): CB 20.620 20.620 19.969 0.651 RESID 221 (A): H 8.210 8.210 8.009 0.201 RESID 222 (T): N 112.645 112.645 116.011 -3.366 RESID 222 (T): HA 3.899 3.899 4.323 -0.424 RESID 222 (T): C 174.483 174.483 174.660 -0.177 RESID 222 (T): CA 63.151 63.151 60.916 2.235 RESID 222 (T): CB 71.228 71.228 69.247 1.981 RESID 222 (T): H 7.998 7.998 8.322 -0.324 RESID 223 (A): N 125.917 125.917 122.778 3.139 RESID 223 (A): HA 3.891 3.891 4.028 -0.137 RESID 223 (A): C 177.895 177.895 177.159 0.736 RESID 223 (A): CA 53.927 53.927 52.620 1.307 RESID 223 (A): CB 20.693 20.693 17.798 2.895 RESID 223 (A): H 8.181 8.181 7.901 0.280 RESID 224 (E): N 119.990 119.990 118.689 1.301 RESID 224 (E): HA 4.251 4.251 4.240 0.011 RESID 224 (E): C 176.798 176.798 175.680 1.118 RESID 224 (E): CA 57.788 57.788 56.534 1.254 RESID 224 (E): CB 31.642 31.642 27.768 3.874 RESID 224 (E): H 8.310 8.310 8.568 -0.258 RESID 225 (K): N 122.724 122.724 120.039 2.685 RESID 225 (K): HA 4.335 4.335 4.610 -0.275 RESID 225 (K): C 175.295 175.295 174.708 0.587 RESID 225 (K): CA 57.750 57.750 55.546 2.204 RESID 225 (K): CB 34.542 34.542 34.439 0.103 RESID 225 (K): H 8.305 8.305 7.879 0.426 RESID 226 (N): N 125.816 125.816 117.743 8.073 RESID 226 (N): HA 4.344 4.344 4.642 -0.298 RESID 226 (N): C 179.528 179.528 174.183 5.345 RESID 226 (N): CA 55.994 55.994 53.986 2.008 RESID 226 (N): CB 41.905 41.905 39.306 2.599 RESID 226 (N): H 8.062 8.062 8.673 -0.611 RESID 228 (T): HA 4.276 4.276 3.878 0.398 RESID 228 (T): C 174.370 174.370 173.848 0.522 RESID 228 (T): CA 63.277 63.277 65.090 -1.813 RESID 228 (T): CB 71.182 71.182 68.030 3.152 RESID 229 (I): N 126.027 126.027 122.682 3.345 RESID 229 (I): HA 4.452 4.452 4.584 -0.132 RESID 229 (I): C 178.025 178.025 173.675 4.350 RESID 229 (I): CA 60.050 60.050 57.345 2.705 RESID 229 (I): CB 40.141 40.141 40.858 -0.717 RESID 229 (I): H 8.511 8.511 7.858 0.653 RESID 230 (P): HA 4.374 4.374 4.581 -0.207 RESID 230 (P): C 177.348 177.348 177.190 0.158 RESID 230 (P): CA 65.121 65.121 62.833 2.288 RESID 230 (P): CB 33.446 33.446 31.853 1.593 RESID 231 (G): N 109.510 109.510 107.087 2.423 RESID 231 (G): C 174.036 174.036 174.283 -0.247 RESID 231 (G): CA 46.704 46.704 45.265 1.439 RESID 231 (G): H 8.449 8.449 7.749 0.700 RESID 232 (F): N 120.159 120.159 118.201 1.958 RESID 232 (F): HA 4.549 4.549 4.192 0.357 RESID 232 (F): C 175.554 175.554 175.773 -0.219 RESID 232 (F): CA 59.382 59.382 58.761 0.621 RESID 232 (F): CB 41.332 41.332 37.010 4.322 RESID 232 (F): H 8.027 8.027 7.251 0.776 RESID 233 (Q): N 122.826 122.826 117.225 5.601 RESID 233 (Q): C 175.121 175.121 176.840 -1.719 RESID 233 (Q): CA 56.979 56.979 56.581 0.398 RESID 233 (Q): CB 31.049 31.049 30.147 0.902 RESID 233 (Q): H 8.244 8.244 7.992 0.252 RESID 234 (Q): N 122.191 122.191 119.436 2.755 RESID 234 (Q): HA 4.241 4.241 3.887 0.354 RESID 234 (Q): C 175.406 175.406 174.855 0.551 RESID 234 (Q): CA 57.204 57.204 57.687 -0.483 RESID 234 (Q): CB 31.589 31.589 27.610 3.979 RESID 234 (Q): H 8.302 8.302 8.754 -0.452 RESID 235 (A): N 126.651 126.651 124.918 1.733 RESID 235 (A): HA 4.369 4.369 4.443 -0.074 RESID 235 (A): C 176.730 176.730 176.473 0.257 RESID 235 (A): CA 53.867 53.867 52.518 1.349 RESID 235 (A): CB 20.976 20.976 18.918 2.058 RESID 235 (A): H 8.419 8.419 7.883 0.536 N HA C CA CB H RESID 108 (E): 0.971 0.192 0.869 1.613 1.869 0.346 RESID 109 (A): -0.634 -0.099 0.082 1.628 1.361 0.053 RESID 110 (V): 0.067 -0.160 0.199 1.483 1.250 0.305 RESID 111 (M): 2.124 -1.230 0.905 3.727 3.361 -0.009 RESID 112 (E): -2.168 -0.146 -0.912 2.351 1.462 0.876 RESID 113 (D): -1.622 -0.022 -0.992 1.034 1.399 -0.419 RESID 114 (V): 0.343 0.177 -1.400 -0.172 1.972 0.046 RESID 115 (L): -2.784 -0.100 0.616 0.058 0.903 0.267 RESID 116 (R): -2.282 0.165 0.938 1.266 0.316 0.253 RESID 117 (P): ----- -0.063 2.752 2.397 1.602 ----- RESID 118 (L): -4.235 -0.015 -0.938 1.433 1.150 -0.465 RESID 119 (E): 1.914 -0.101 1.729 1.909 2.112 0.554 RESID 120 (Q): -1.689 -0.083 -0.774 1.216 1.778 0.959 RESID 121 (A): -0.624 0.188 -0.613 1.049 0.321 0.224 RESID 122 (L): -0.349 0.133 -0.419 1.574 0.490 0.128 RESID 123 (E): 2.093 0.043 0.743 1.741 0.463 -0.278 RESID 124 (D): -0.230 -0.229 -0.116 1.413 0.657 0.571 RESID 125 (C): -3.282 -0.055 -0.458 2.760 0.226 -0.871 RESID 126 (R): 1.394 0.090 -0.049 2.353 0.921 0.049 RESID 127 (G): 4.332 ----- -1.446 0.540 ----- 1.207 RESID 128 (H): -2.129 -0.054 -0.249 3.036 3.356 0.034 RESID 129 (T): 2.721 -0.412 -1.886 3.937 2.109 0.070 RESID 130 (R): 5.880 0.024 1.962 0.353 1.793 0.196 RESID 131 (K): ----- -0.490 1.495 6.027 -0.045 ----- RESID 132 (Q): -5.974 0.230 3.057 2.523 1.769 -0.125 RESID 133 (V): -0.571 0.155 0.840 -0.483 1.677 -1.399 RESID 134 (C): 1.964 -0.173 0.228 3.079 0.532 -0.790 RESID 135 (D): -3.255 0.164 0.675 -0.414 0.603 0.962 RESID 136 (D): 1.563 0.058 -0.233 1.948 2.226 -0.854 RESID 137 (I): -0.505 -0.159 0.295 3.427 1.132 0.735 RESID 138 (S): -0.945 -0.062 1.072 2.027 4.597 0.111 RESID 139 (R): -0.624 0.087 1.012 2.051 1.606 -0.281 RESID 140 (R): -0.411 0.103 0.089 1.235 1.136 0.076 RESID 141 (L): -1.160 0.213 0.605 1.034 0.093 0.650 RESID 142 (A): 0.961 0.290 0.857 1.325 0.970 0.163 RESID 143 (L): 1.555 0.050 -0.342 1.630 1.493 0.130 RESID 144 (L): 3.622 -0.226 -1.479 2.387 -0.394 -0.111 RESID 145 (Q): 0.362 -0.098 -1.381 2.432 1.438 -0.226 RESID 146 (E): 0.050 0.032 1.481 1.811 2.608 0.201 RESID 147 (Q): 1.129 -0.264 0.111 2.317 0.989 0.988 RESID 148 (W): 0.645 -0.503 3.839 1.600 -0.128 1.024 RESID 149 (A): 2.419 0.111 0.423 2.039 0.760 1.038 RESID 150 (G): 22.394 ----- -0.519 0.697 ----- 0.270 RESID 151 (G): -0.423 ----- 0.228 2.928 ----- -0.809 RESID 152 (K): -3.255 0.212 -0.933 -0.376 1.349 0.247 RESID 153 (L): -3.530 0.661 -0.503 -0.754 3.137 0.278 RESID 154 (S): 1.239 -0.074 -1.889 0.790 1.833 1.602 RESID 155 (I): -3.225 -0.038 -0.743 0.978 2.023 -0.118 RESID 156 (P): ----- 0.110 0.435 1.083 1.948 ----- RESID 157 (V): -0.189 -0.440 -0.462 1.684 1.755 -1.068 RESID 158 (K): -0.345 -0.265 0.407 2.800 2.473 0.193 RESID 159 (K): -3.378 0.059 0.994 1.753 1.878 0.192 RESID 160 (R): 0.539 0.043 -0.263 2.553 1.869 -0.224 RESID 161 (M): -0.588 0.616 1.171 0.078 -1.562 0.483 RESID 162 (A): -0.051 0.021 1.026 1.744 0.413 0.016 RESID 163 (L): 0.758 0.039 -0.184 2.366 2.015 -0.065 RESID 164 (L): 1.609 -0.167 1.114 4.504 1.413 1.403 RESID 165 (V): -2.437 0.100 -0.109 1.794 1.998 0.813 RESID 166 (Q): 7.216 0.021 1.506 2.149 1.809 0.001 RESID 167 (E): 1.074 0.362 0.608 2.588 0.181 0.581 RESID 168 (L): -0.203 -0.396 2.980 3.171 2.240 0.237 RESID 169 (S): 4.982 -0.221 0.269 3.992 0.815 0.939 RESID 170 (S): 1.222 -0.055 -0.578 4.014 0.662 -0.268 RESID 171 (H): -4.157 -1.602 -2.272 0.849 -2.025 -0.780 RESID 172 (R): -1.176 -0.131 1.227 0.990 0.870 0.282 RESID 173 (W): -2.087 -0.263 0.998 -0.263 2.436 -1.256 RESID 174 (D): -1.674 -0.129 0.743 1.426 0.667 -0.054 RESID 175 (A): 2.824 -0.016 2.762 2.402 0.641 0.294 RESID 176 (A): 1.041 -0.101 0.667 2.586 0.531 0.715 RESID 177 (D): 1.141 -0.002 0.626 2.397 1.657 0.856 RESID 178 (D): -1.125 -0.079 1.218 1.885 1.341 0.535 RESID 179 (I): 6.911 -0.156 -0.502 3.417 2.266 0.315 RESID 180 (H): 4.085 -0.089 -1.154 1.155 -0.451 0.082 RESID 181 (R): 0.794 -0.789 0.760 1.916 1.834 0.258 RESID 182 (S): -1.911 -0.050 0.381 0.750 1.023 0.270 RESID 183 (L): 1.022 -0.001 -0.736 2.254 2.342 0.463 RESID 184 (M): -1.883 -0.133 -1.292 -0.196 0.561 -0.982 RESID 185 (V): 0.678 -0.132 1.191 1.971 2.229 -0.144 RESID 186 (D): -2.417 -0.094 0.442 1.964 1.474 0.517 RESID 187 (H): 0.018 0.256 1.916 1.549 1.606 -0.371 RESID 188 (V): -0.182 -0.066 -0.109 2.745 0.231 -1.004 RESID 189 (T): 5.935 -0.167 2.030 3.737 1.211 0.001 RESID 190 (E): -3.162 0.151 1.073 2.174 2.666 0.042 RESID 191 (V): 17.919 0.351 1.742 -0.141 1.165 -0.050 RESID 192 (S): 1.655 -0.200 0.717 4.414 ----- -0.441 RESID 193 (Q): -4.415 0.001 -0.416 2.061 2.010 0.520 RESID 194 (W): -4.708 0.180 2.021 0.540 4.694 -0.494 RESID 195 (M): 2.516 0.324 -0.145 0.885 -0.363 0.888 RESID 196 (V): -0.159 0.174 0.712 2.559 1.575 -0.204 RESID 197 (G): 22.708 ----- -2.316 0.725 ----- -0.357 RESID 198 (V): 0.586 -0.200 -1.393 1.469 1.326 -1.326 RESID 199 (K): -0.605 -0.602 0.217 2.640 1.671 0.922 RESID 200 (R): -1.003 0.157 -1.348 -0.513 1.167 -0.116 RESID 201 (L): -0.717 -0.152 -0.350 2.084 1.810 0.496 RESID 202 (I): -1.412 -0.280 -1.370 5.167 3.982 0.536 RESID 203 (A): -2.519 -0.107 1.446 1.168 1.621 -1.131 RESID 204 (E): 0.864 -0.136 0.305 1.256 1.611 1.132 RESID 205 (K): 1.633 0.026 -0.448 1.875 0.654 1.013 RESID 206 (R): 2.989 -2.087 0.332 1.419 1.549 0.059 RESID 207 (S): 1.351 -0.299 0.035 2.868 1.405 -0.354 RESID 208 (L): -0.341 -0.323 -0.485 1.739 1.729 0.392 RESID 209 (F): -0.402 0.331 -0.671 -0.562 2.625 -0.169 RESID 210 (S): 2.810 0.070 0.391 -0.322 1.688 -0.004 RESID 211 (E): 2.318 -0.158 0.962 2.910 4.140 0.856 RESID 212 (E): 0.181 0.170 0.659 1.456 1.611 0.243 RESID 213 (A): 1.994 0.280 0.222 1.474 2.230 0.439 RESID 214 (A): -0.835 0.277 0.007 1.886 1.516 -0.432 RESID 215 (N): 2.112 0.191 0.133 1.213 3.197 -0.294 RESID 216 (E): 4.384 0.100 -1.082 -0.001 2.165 -0.548 RESID 217 (E): 1.970 -0.100 -0.508 0.878 1.646 0.138 RESID 218 (K): 2.410 -0.142 0.291 2.146 2.954 -0.089 RESID 219 (S): 1.698 0.031 -0.271 -0.324 1.620 -0.007 RESID 220 (A): 2.394 -0.202 2.365 1.878 1.189 0.305 RESID 221 (A): -4.706 -0.411 1.027 2.063 0.651 0.201 RESID 222 (T): -3.366 -0.424 -0.177 2.235 1.981 -0.324 RESID 223 (A): 3.139 -0.137 0.736 1.307 2.895 0.280 RESID 224 (E): 1.301 0.011 1.118 1.254 3.874 -0.258 RESID 225 (K): 2.685 -0.275 0.587 2.204 0.103 0.426 RESID 226 (N): 8.073 -0.298 5.345 2.008 2.599 -0.611 RESID 228 (T): ----- 0.398 0.522 -1.813 3.152 ----- RESID 229 (I): 3.345 -0.132 4.350 2.705 -0.717 0.653 RESID 230 (P): ----- -0.207 0.158 2.288 1.593 ----- RESID 231 (G): 2.423 ----- -0.247 1.439 ----- 0.700 RESID 232 (F): 1.958 0.357 -0.219 0.621 4.322 0.776 RESID 233 (Q): 5.601 ----- -1.719 0.398 0.902 0.252 RESID 234 (Q): 2.755 0.354 0.551 -0.483 3.979 -0.452 RESID 235 (A): 1.733 -0.074 0.257 1.349 2.058 0.536 DATA CS_STAT_INFO N RMS: 4.214 ppm Count: 122 Average Difference: -0.910 +/- 4.131 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 132 Average Difference: 0.054 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.280 ppm Count: 128 Average Difference: -0.321 +/- 1.244 ppm DATA CS_STAT_INFO CA RMS: 2.100 ppm Count: 128 Average Difference: -1.689 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.917 ppm Count: 122 Average Difference: -1.547 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 122 Average Difference: -0.125 +/- 0.583 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.463 0.016 RESID 107 (S): C 174.351 174.351 175.756 -1.405 RESID 107 (S): CA 59.866 59.866 58.076 1.790 RESID 107 (S): CB 65.266 65.266 63.475 1.791 RESID 108 (E): N 122.541 122.541 119.811 2.730 RESID 108 (E): HA 4.347 4.347 4.009 0.338 RESID 108 (E): C 175.869 175.869 175.132 0.737 RESID 108 (E): CA 57.652 57.652 57.741 -0.089 RESID 108 (E): CB 31.700 31.700 28.760 2.940 RESID 108 (E): H 8.574 8.574 8.652 -0.078 RESID 109 (A): N 125.664 125.664 123.092 2.572 RESID 109 (A): HA 4.368 4.368 4.501 -0.133 RESID 109 (A): C 177.197 177.197 176.662 0.535 RESID 109 (A): CA 53.810 53.810 52.184 1.626 RESID 109 (A): CB 20.751 20.751 20.028 0.723 RESID 109 (A): H 8.410 8.410 7.852 0.558 RESID 110 (V): N 120.724 120.724 122.732 -2.008 RESID 110 (V): HA 4.335 4.335 4.379 -0.044 RESID 110 (V): C 176.849 176.849 176.592 0.257 RESID 110 (V): CA 62.790 62.790 60.578 2.212 RESID 110 (V): CB 34.768 34.768 34.556 0.212 RESID 110 (V): H 8.473 8.473 8.537 -0.064 RESID 111 (M): N 125.208 125.208 127.138 -1.930 RESID 111 (M): HA 2.226 2.226 3.277 -1.051 RESID 111 (M): C 178.030 178.030 176.515 1.515 RESID 111 (M): CA 60.974 60.974 58.042 2.932 RESID 111 (M): CB 34.197 34.197 31.216 2.981 RESID 111 (M): H 8.509 8.509 8.748 -0.239 RESID 112 (E): N 118.056 118.056 119.783 -1.727 RESID 112 (E): HA 3.732 3.732 3.877 -0.145 RESID 112 (E): C 177.388 177.388 178.579 -1.191 RESID 112 (E): CA 62.098 62.098 59.215 2.883 RESID 112 (E): CB 30.496 30.496 28.889 1.607 RESID 112 (E): H 9.397 9.397 8.460 0.937 RESID 113 (D): N 117.095 117.095 118.860 -1.765 RESID 113 (D): HA 4.385 4.385 4.403 -0.018 RESID 113 (D): C 176.742 176.742 177.445 -0.703 RESID 113 (D): CA 57.619 57.619 56.421 1.198 RESID 113 (D): CB 42.069 42.069 40.739 1.331 RESID 113 (D): H 7.231 7.231 7.610 -0.379 RESID 114 (V): N 118.549 118.549 118.357 0.192 RESID 114 (V): HA 3.963 3.963 3.651 0.312 RESID 114 (V): C 175.643 175.643 177.098 -1.455 RESID 114 (V): CA 65.371 65.371 65.594 -0.223 RESID 114 (V): CB 33.922 33.922 31.868 2.054 RESID 114 (V): H 7.214 7.214 7.013 0.201 RESID 115 (L): N 117.461 117.461 119.403 -1.942 RESID 115 (L): HA 3.890 3.890 4.039 -0.149 RESID 115 (L): C 178.973 178.973 178.368 0.605 RESID 115 (L): CA 57.497 57.497 57.218 0.279 RESID 115 (L): CB 42.311 42.311 41.170 1.141 RESID 115 (L): H 8.019 8.019 7.957 0.062 RESID 116 (R): N 117.365 117.365 119.467 -2.102 RESID 116 (R): HA 4.292 4.292 4.182 0.110 RESID 116 (R): C 176.509 176.509 175.770 0.739 RESID 116 (R): CA 62.423 62.423 59.736 2.687 RESID 116 (R): CB 28.327 28.327 27.091 1.236 RESID 116 (R): H 7.882 7.882 7.682 0.200 RESID 117 (P): HA 4.434 4.434 4.357 0.077 RESID 117 (P): C 180.558 180.558 178.369 2.189 RESID 117 (P): CA 66.904 66.904 65.231 1.673 RESID 117 (P): CB 32.861 32.861 31.253 1.608 RESID 118 (L): N 117.046 117.046 120.380 -3.334 RESID 118 (L): HA 4.060 4.060 3.984 0.076 RESID 118 (L): C 177.453 177.453 178.940 -1.487 RESID 118 (L): CA 59.318 59.318 57.980 1.339 RESID 118 (L): CB 42.719 42.719 41.273 1.446 RESID 118 (L): H 6.990 6.990 7.362 -0.372 RESID 119 (E): N 119.211 119.211 117.617 1.594 RESID 119 (E): HA 3.789 3.789 3.886 -0.097 RESID 119 (E): C 180.390 180.390 179.309 1.081 RESID 119 (E): CA 60.926 60.926 59.377 1.549 RESID 119 (E): CB 30.835 30.835 28.878 1.957 RESID 119 (E): H 8.451 8.451 7.834 0.617 RESID 120 (Q): N 119.767 119.767 119.621 0.146 RESID 120 (Q): HA 3.981 3.981 4.069 -0.088 RESID 120 (Q): C 177.214 177.214 178.250 -1.036 RESID 120 (Q): CA 59.674 59.674 58.748 0.926 RESID 120 (Q): CB 29.900 29.900 28.610 1.290 RESID 120 (Q): H 8.579 8.579 7.597 0.982 RESID 121 (A): N 121.251 121.251 122.475 -1.224 RESID 121 (A): HA 4.302 4.302 4.106 0.196 RESID 121 (A): C 179.006 179.006 179.769 -0.763 RESID 121 (A): CA 56.106 56.106 55.009 1.097 RESID 121 (A): CB 18.796 18.796 18.252 0.544 RESID 121 (A): H 7.896 7.896 7.931 -0.035 RESID 122 (L): N 118.681 118.681 119.553 -0.872 RESID 122 (L): HA 4.023 4.023 4.044 -0.021 RESID 122 (L): C 178.678 178.678 179.402 -0.724 RESID 122 (L): CA 59.430 59.430 57.704 1.726 RESID 122 (L): CB 42.169 42.169 41.537 0.632 RESID 122 (L): H 7.949 7.949 7.653 0.296 RESID 123 (E): N 119.947 119.947 118.765 1.182 RESID 123 (E): HA 3.991 3.991 3.910 0.081 RESID 123 (E): C 179.753 179.753 177.949 1.804 RESID 123 (E): CA 60.882 60.882 59.077 1.805 RESID 123 (E): CB 29.848 29.848 29.380 0.468 RESID 123 (E): H 7.969 7.969 8.565 -0.596 RESID 124 (D): N 118.471 118.471 116.786 1.685 RESID 124 (D): HA 4.354 4.354 4.562 -0.208 RESID 124 (D): C 177.642 177.642 178.021 -0.379 RESID 124 (D): CA 58.225 58.225 56.700 1.525 RESID 124 (D): CB 42.086 42.086 41.657 0.428 RESID 124 (D): H 8.294 8.294 7.674 0.620 RESID 125 (C): N 115.072 115.072 118.196 -3.124 RESID 125 (C): HA 4.285 4.285 4.352 -0.067 RESID 125 (C): C 176.051 176.051 175.589 0.462 RESID 125 (C): CA 63.028 63.028 58.997 4.031 RESID 125 (C): CB 28.398 28.398 27.614 0.784 RESID 125 (C): H 7.616 7.616 8.077 -0.461 RESID 126 (R): N 122.228 122.228 119.668 2.560 RESID 126 (R): HA 4.186 4.186 4.005 0.181 RESID 126 (R): C 177.484 177.484 176.614 0.870 RESID 126 (R): CA 60.709 60.709 57.471 3.238 RESID 126 (R): CB 30.886 30.886 30.261 0.625 RESID 126 (R): H 7.728 7.728 7.938 -0.210 RESID 127 (G): N 110.838 110.838 106.669 4.169 RESID 127 (G): C 173.625 173.625 173.879 -0.254 RESID 127 (G): CA 46.604 46.604 44.746 1.858 RESID 127 (G): H 8.899 8.899 7.539 1.360 RESID 128 (H): N 118.865 118.865 123.388 -4.523 RESID 128 (H): HA 4.622 4.622 4.481 0.141 RESID 128 (H): C 174.621 174.621 176.085 -1.464 RESID 128 (H): CA 58.533 58.533 56.265 2.268 RESID 128 (H): CB 32.277 32.277 28.747 3.530 RESID 128 (H): H 7.950 7.950 8.411 -0.461 RESID 129 (T): N 120.772 120.772 119.256 1.516 RESID 129 (T): HA 4.070 4.070 4.063 0.007 RESID 129 (T): C 173.494 173.494 175.834 -2.340 RESID 129 (T): CA 64.464 64.464 64.198 0.266 RESID 129 (T): CB 70.755 70.755 69.265 1.490 RESID 129 (T): H 8.298 8.298 8.360 -0.062 RESID 130 (R): N 126.026 126.026 120.080 5.946 RESID 130 (R): HA 4.143 4.143 4.509 -0.366 RESID 130 (R): C 178.098 178.098 176.425 1.673 RESID 130 (R): CA 58.467 58.467 56.927 1.540 RESID 130 (R): CB 32.071 32.071 30.477 1.594 RESID 130 (R): H 8.682 8.682 8.488 0.194 RESID 131 (K): HA 3.850 3.850 4.410 -0.560 RESID 131 (K): C 177.640 177.640 175.983 1.657 RESID 131 (K): CA 62.341 62.341 57.658 4.683 RESID 131 (K): CB 34.132 34.132 32.605 1.527 RESID 132 (Q): N 115.737 115.737 119.474 -3.737 RESID 132 (Q): HA 4.087 4.087 4.581 -0.494 RESID 132 (Q): C 178.892 178.892 177.701 1.191 RESID 132 (Q): CA 60.988 60.988 58.034 2.954 RESID 132 (Q): CB 29.818 29.818 28.131 1.688 RESID 132 (Q): H 9.043 9.043 8.600 0.443 RESID 133 (V): N 119.048 119.048 121.080 -2.032 RESID 133 (V): HA 3.836 3.836 3.625 0.211 RESID 133 (V): C 178.466 178.466 178.001 0.465 RESID 133 (V): CA 66.668 66.668 66.798 -0.130 RESID 133 (V): CB 33.027 33.027 30.633 2.394 RESID 133 (V): H 6.906 6.906 8.327 -1.421 RESID 134 (C): N 118.609 118.609 114.313 4.296 RESID 134 (C): HA 3.921 3.921 4.097 -0.176 RESID 134 (C): C 176.533 176.533 176.819 -0.286 RESID 134 (C): CA 65.595 65.595 60.892 4.703 RESID 134 (C): CB 27.855 27.855 27.255 0.600 RESID 134 (C): H 7.766 7.766 8.272 -0.506 RESID 135 (D): N 119.650 119.650 122.915 -3.265 RESID 135 (D): HA 4.356 4.356 4.267 0.089 RESID 135 (D): C 178.622 178.622 178.404 0.218 RESID 135 (D): CA 58.458 58.458 58.191 0.267 RESID 135 (D): CB 41.014 41.014 40.487 0.527 RESID 135 (D): H 8.955 8.955 8.140 0.815 RESID 136 (D): N 121.599 121.599 120.520 1.079 RESID 136 (D): HA 4.483 4.483 4.421 0.062 RESID 136 (D): C 178.367 178.367 178.999 -0.632 RESID 136 (D): CA 59.253 59.253 57.803 1.450 RESID 136 (D): CB 43.268 43.268 40.991 2.277 RESID 136 (D): H 7.593 7.593 8.404 -0.811 RESID 137 (I): N 118.951 118.951 120.184 -1.233 RESID 137 (I): HA 3.475 3.475 3.665 -0.190 RESID 137 (I): C 178.280 178.280 177.866 0.414 RESID 137 (I): CA 68.576 68.576 65.315 3.261 RESID 137 (I): CB 39.050 39.050 37.937 1.113 RESID 137 (I): H 8.427 8.427 7.864 0.563 RESID 138 (S): N 114.230 114.230 115.523 -1.293 RESID 138 (S): HA 4.039 4.039 3.954 0.085 RESID 138 (S): C 177.587 177.587 176.395 1.192 RESID 138 (S): CA 63.972 63.972 61.774 2.198 RESID 138 (S): CB 67.648 67.648 62.946 4.702 RESID 138 (S): H 8.703 8.703 8.596 0.107 RESID 139 (R): N 120.733 120.733 121.455 -0.722 RESID 139 (R): HA 4.165 4.165 3.961 0.204 RESID 139 (R): C 179.544 179.544 178.569 0.975 RESID 139 (R): CA 60.826 60.826 59.509 1.317 RESID 139 (R): CB 31.689 31.689 30.224 1.465 RESID 139 (R): H 7.910 7.910 8.090 -0.180 RESID 140 (R): N 119.560 119.560 119.297 0.263 RESID 140 (R): HA 4.279 4.279 4.133 0.146 RESID 140 (R): C 178.626 178.626 179.155 -0.529 RESID 140 (R): CA 60.440 60.440 59.406 1.034 RESID 140 (R): CB 31.195 31.195 30.167 1.028 RESID 140 (R): H 8.158 8.158 8.004 0.154 RESID 141 (L): N 119.240 119.240 120.029 -0.789 RESID 141 (L): HA 4.029 4.029 4.008 0.021 RESID 141 (L): C 179.120 179.120 178.603 0.517 RESID 141 (L): CA 58.958 58.958 57.569 1.389 RESID 141 (L): CB 41.783 41.783 41.597 0.186 RESID 141 (L): H 8.920 8.920 8.430 0.490 RESID 142 (A): N 121.973 121.973 122.125 -0.152 RESID 142 (A): HA 4.190 4.190 3.958 0.232 RESID 142 (A): C 180.545 180.545 179.389 1.156 RESID 142 (A): CA 56.403 56.403 55.017 1.385 RESID 142 (A): CB 18.985 18.985 17.991 0.994 RESID 142 (A): H 7.927 7.927 8.185 -0.258 RESID 143 (L): N 120.856 120.856 119.972 0.884 RESID 143 (L): HA 3.970 3.970 3.936 0.034 RESID 143 (L): C 178.453 178.453 178.262 0.191 RESID 143 (L): CA 59.113 59.113 57.562 1.550 RESID 143 (L): CB 43.463 43.463 41.996 1.467 RESID 143 (L): H 7.592 7.592 7.574 0.018 RESID 144 (L): N 122.265 122.265 118.855 3.410 RESID 144 (L): HA 3.045 3.045 2.923 0.122 RESID 144 (L): C 177.353 177.353 178.430 -1.077 RESID 144 (L): CA 59.832 59.832 57.553 2.279 RESID 144 (L): CB 41.243 41.243 41.394 -0.151 RESID 144 (L): H 7.753 7.753 7.223 0.530 RESID 145 (Q): N 118.220 118.220 117.286 0.934 RESID 145 (Q): HA 3.776 3.776 3.774 0.002 RESID 145 (Q): C 177.136 177.136 178.580 -1.444 RESID 145 (Q): CA 61.019 61.019 59.179 1.840 RESID 145 (Q): CB 29.422 29.422 28.492 0.930 RESID 145 (Q): H 8.016 8.016 7.674 0.342 RESID 146 (E): N 119.018 119.018 118.240 0.778 RESID 146 (E): HA 4.002 4.002 3.997 0.005 RESID 146 (E): C 180.779 180.779 178.827 1.952 RESID 146 (E): CA 60.849 60.849 58.850 1.999 RESID 146 (E): CB 31.421 31.421 28.889 2.532 RESID 146 (E): H 8.170 8.170 7.965 0.205 RESID 147 (Q): N 120.239 120.239 120.687 -0.448 RESID 147 (Q): HA 3.983 3.983 4.115 -0.132 RESID 147 (Q): C 177.859 177.859 177.896 -0.037 RESID 147 (Q): CA 60.919 60.919 58.655 2.264 RESID 147 (Q): CB 29.849 29.849 28.385 1.464 RESID 147 (Q): H 8.608 8.608 8.164 0.444 RESID 148 (W): N 121.895 121.895 120.850 1.045 RESID 148 (W): HA 3.992 3.992 4.331 -0.339 RESID 148 (W): C 181.352 181.352 177.448 3.904 RESID 148 (W): CA 61.600 61.600 60.104 1.496 RESID 148 (W): CB 29.397 29.397 29.735 -0.338 RESID 148 (W): H 8.881 8.881 8.018 0.863 RESID 149 (A): N 123.550 123.550 119.788 3.762 RESID 149 (A): HA 4.339 4.339 4.346 -0.007 RESID 149 (A): C 179.414 179.414 179.678 -0.264 RESID 149 (A): CA 56.420 56.420 54.508 1.912 RESID 149 (A): CB 19.553 19.553 18.497 1.056 RESID 149 (A): H 9.342 9.342 7.849 1.493 RESID 150 (G): N 128.876 128.876 105.692 23.184 RESID 150 (G): C 174.719 174.719 176.021 -1.302 RESID 150 (G): CA 46.410 46.410 45.529 0.881 RESID 150 (G): H 7.961 7.961 8.160 -0.199 RESID 151 (G): N 107.927 107.927 108.307 -0.380 RESID 151 (G): C 175.708 175.708 174.284 1.424 RESID 151 (G): CA 48.024 48.024 44.643 3.381 RESID 151 (G): H 7.792 7.792 7.637 0.155 RESID 152 (K): N 116.887 116.887 117.612 -0.725 RESID 152 (K): HA 4.340 4.340 3.802 0.538 RESID 152 (K): C 176.210 176.210 176.042 0.168 RESID 152 (K): CA 57.042 57.042 56.444 0.598 RESID 152 (K): CB 34.144 34.144 29.619 4.526 RESID 152 (K): H 8.222 8.222 7.848 0.374 RESID 153 (L): N 119.060 119.060 119.175 -0.115 RESID 153 (L): HA 4.848 4.848 4.026 0.822 RESID 153 (L): C 176.180 176.180 177.476 -1.296 RESID 153 (L): CA 54.428 54.428 55.482 -1.054 RESID 153 (L): CB 44.858 44.858 42.422 2.436 RESID 153 (L): H 8.009 8.009 7.570 0.439 RESID 154 (S): N 121.240 121.240 116.001 5.239 RESID 154 (S): HA 4.287 4.287 4.387 -0.100 RESID 154 (S): C 174.777 174.777 175.238 -0.461 RESID 154 (S): CA 59.173 59.173 57.684 1.489 RESID 154 (S): CB 66.026 66.026 64.524 1.502 RESID 154 (S): H 9.663 9.663 8.553 1.110 RESID 155 (I): N 120.889 120.889 123.215 -2.326 RESID 155 (I): HA 3.650 3.650 3.858 -0.208 RESID 155 (I): C 174.817 174.817 176.310 -1.493 RESID 155 (I): CA 68.001 68.001 65.943 2.058 RESID 155 (I): CB 37.115 37.115 35.482 1.633 RESID 155 (I): H 8.744 8.744 8.697 0.047 RESID 156 (P): HA 4.222 4.222 4.123 0.099 RESID 156 (P): C 179.249 179.249 178.867 0.382 RESID 156 (P): CA 67.321 67.321 66.416 0.905 RESID 156 (P): CB 32.698 32.698 30.856 1.842 RESID 157 (V): N 116.081 116.081 117.353 -1.272 RESID 157 (V): HA 3.246 3.246 3.556 -0.310 RESID 157 (V): C 177.458 177.458 177.995 -0.537 RESID 157 (V): CA 67.830 67.830 66.427 1.403 RESID 157 (V): CB 32.736 32.736 31.463 1.273 RESID 157 (V): H 6.543 6.543 7.500 -0.957 RESID 158 (K): N 119.683 119.683 119.674 0.009 RESID 158 (K): HA 3.346 3.346 3.567 -0.221 RESID 158 (K): C 179.120 179.120 178.793 0.327 RESID 158 (K): CA 62.091 62.091 59.515 2.576 RESID 158 (K): CB 33.906 33.906 31.514 2.392 RESID 158 (K): H 7.678 7.678 7.453 0.225 RESID 159 (K): N 117.028 117.028 120.656 -3.628 RESID 159 (K): HA 3.994 3.994 3.990 0.004 RESID 159 (K): C 180.318 180.318 179.224 1.094 RESID 159 (K): CA 61.186 61.186 59.256 1.930 RESID 159 (K): CB 34.228 34.228 32.110 2.118 RESID 159 (K): H 8.481 8.481 8.453 0.028 RESID 160 (R): N 118.837 118.837 118.917 -0.080 RESID 160 (R): HA 4.111 4.111 4.093 0.018 RESID 160 (R): C 178.789 178.789 179.013 -0.224 RESID 160 (R): CA 60.886 60.886 58.392 2.494 RESID 160 (R): CB 31.761 31.761 29.723 2.038 RESID 160 (R): H 8.112 8.112 8.368 -0.256 RESID 161 (M): N 118.107 118.107 119.780 -1.673 RESID 161 (M): HA 4.886 4.886 4.261 0.625 RESID 161 (M): C 178.599 178.599 177.578 1.021 RESID 161 (M): CA 56.947 56.947 57.526 -0.579 RESID 161 (M): CB 30.642 30.642 32.319 -1.677 RESID 161 (M): H 8.642 8.642 8.231 0.411 RESID 162 (A): N 122.349 122.349 121.996 0.353 RESID 162 (A): HA 4.182 4.182 4.192 -0.010 RESID 162 (A): C 180.324 180.324 179.772 0.552 RESID 162 (A): CA 56.796 56.796 54.791 2.005 RESID 162 (A): CB 18.756 18.756 18.170 0.586 RESID 162 (A): H 8.058 8.058 8.436 -0.378 RESID 163 (L): N 119.486 119.486 120.398 -0.912 RESID 163 (L): HA 4.197 4.197 4.035 0.162 RESID 163 (L): C 178.571 178.571 178.528 0.043 RESID 163 (L): CA 59.049 59.049 57.362 1.687 RESID 163 (L): CB 42.902 42.902 42.105 0.797 RESID 163 (L): H 7.491 7.491 7.685 -0.194 RESID 164 (L): N 122.488 122.488 120.436 2.052 RESID 164 (L): HA 3.829 3.829 3.899 -0.070 RESID 164 (L): C 179.708 179.708 178.676 1.032 RESID 164 (L): CA 62.588 62.588 57.931 4.657 RESID 164 (L): CB 43.391 43.391 42.146 1.245 RESID 164 (L): H 8.752 8.752 7.595 1.157 RESID 165 (V): N 115.510 115.510 116.422 -0.912 RESID 165 (V): HA 3.746 3.746 3.529 0.217 RESID 165 (V): C 178.030 178.030 177.895 0.135 RESID 165 (V): CA 68.299 68.299 66.126 2.173 RESID 165 (V): CB 32.984 32.984 31.556 1.428 RESID 165 (V): H 8.359 8.359 7.730 0.629 RESID 166 (Q): N 123.522 123.522 117.043 6.479 RESID 166 (Q): HA 4.123 4.123 4.038 0.085 RESID 166 (Q): C 179.298 179.298 178.266 1.032 RESID 166 (Q): CA 60.447 60.447 58.634 1.813 RESID 166 (Q): CB 29.702 29.702 28.605 1.097 RESID 166 (Q): H 7.814 7.814 7.563 0.251 RESID 167 (E): N 119.540 119.540 118.709 0.831 RESID 167 (E): HA 4.568 4.568 4.233 0.335 RESID 167 (E): C 179.546 179.546 178.859 0.687 RESID 167 (E): CA 59.592 59.592 56.763 2.829 RESID 167 (E): CB 29.745 29.745 29.326 0.419 RESID 167 (E): H 8.235 8.235 7.731 0.504 RESID 168 (L): N 120.668 120.668 121.155 -0.487 RESID 168 (L): HA 3.742 3.742 4.138 -0.396 RESID 168 (L): C 180.824 180.824 177.117 3.707 RESID 168 (L): CA 59.810 59.810 57.045 2.765 RESID 168 (L): CB 44.339 44.339 42.138 2.201 RESID 168 (L): H 8.606 8.606 7.989 0.617 RESID 169 (S): N 116.809 116.809 111.958 4.851 RESID 169 (S): HA 4.171 4.171 4.398 -0.227 RESID 169 (S): C 174.826 174.826 174.494 0.332 RESID 169 (S): CA 62.924 62.924 59.317 3.607 RESID 169 (S): CB 64.451 64.451 63.469 0.982 RESID 169 (S): H 8.771 8.771 8.052 0.719 RESID 170 (S): N 114.550 114.550 117.647 -3.097 RESID 170 (S): HA 4.217 4.217 4.537 -0.320 RESID 170 (S): C 172.334 172.334 173.991 -1.657 RESID 170 (S): CA 59.713 59.713 56.540 3.173 RESID 170 (S): CB 64.736 64.736 65.792 -1.056 RESID 170 (S): H 7.235 7.235 7.415 -0.180 RESID 171 (H): N 113.323 113.323 121.210 -7.887 RESID 171 (H): HA 2.083 2.083 3.477 -1.394 RESID 171 (H): C 173.019 173.019 174.579 -1.560 RESID 171 (H): CA 56.195 56.195 55.093 1.102 RESID 171 (H): CB 27.171 27.171 26.924 0.247 RESID 171 (H): H 7.478 7.478 8.473 -0.995 RESID 172 (R): N 120.421 120.421 121.709 -1.288 RESID 172 (R): HA 4.190 4.190 4.342 -0.152 RESID 172 (R): C 176.406 176.406 175.851 0.555 RESID 172 (R): CA 56.224 56.224 54.630 1.595 RESID 172 (R): CB 28.760 28.760 28.430 0.330 RESID 172 (R): H 7.778 7.778 7.555 0.223 RESID 173 (W): N 119.398 119.398 121.116 -1.718 RESID 173 (W): HA 4.077 4.077 4.307 -0.230 RESID 173 (W): C 178.610 178.610 177.766 0.844 RESID 173 (W): CA 59.805 59.805 59.908 -0.103 RESID 173 (W): CB 31.826 31.826 29.394 2.432 RESID 173 (W): H 6.458 6.458 7.250 -0.792 RESID 174 (D): N 116.076 116.076 120.024 -3.948 RESID 174 (D): HA 4.395 4.395 4.447 -0.052 RESID 174 (D): C 178.097 178.097 177.949 0.148 RESID 174 (D): CA 58.603 58.603 57.550 1.052 RESID 174 (D): CB 41.348 41.348 40.628 0.720 RESID 174 (D): H 8.632 8.632 8.621 0.011 RESID 175 (A): N 123.837 123.837 121.785 2.052 RESID 175 (A): HA 4.225 4.225 4.141 0.084 RESID 175 (A): C 181.054 181.054 179.142 1.912 RESID 175 (A): CA 56.230 56.230 54.366 1.864 RESID 175 (A): CB 19.422 19.422 18.424 0.998 RESID 175 (A): H 7.813 7.813 8.012 -0.199 RESID 176 (A): N 120.251 120.251 120.002 0.249 RESID 176 (A): HA 4.084 4.084 4.089 -0.005 RESID 176 (A): C 179.002 179.002 178.066 0.936 RESID 176 (A): CA 56.892 56.892 55.000 1.892 RESID 176 (A): CB 19.135 19.135 18.689 0.446 RESID 176 (A): H 8.160 8.160 7.966 0.194 RESID 177 (D): N 118.563 118.563 117.630 0.933 RESID 177 (D): HA 4.623 4.623 4.566 0.057 RESID 177 (D): C 178.875 178.875 178.328 0.547 RESID 177 (D): CA 58.921 58.921 56.640 2.281 RESID 177 (D): CB 43.043 43.043 41.609 1.434 RESID 177 (D): H 8.698 8.698 7.975 0.723 RESID 178 (D): N 119.854 119.854 121.550 -1.696 RESID 178 (D): HA 4.361 4.361 4.486 -0.125 RESID 178 (D): C 179.303 179.303 178.769 0.534 RESID 178 (D): CA 59.077 59.077 57.131 1.946 RESID 178 (D): CB 42.178 42.178 41.040 1.138 RESID 178 (D): H 8.549 8.549 7.901 0.648 RESID 179 (I): N 121.160 121.160 115.894 5.266 RESID 179 (I): HA 3.811 3.811 3.898 -0.087 RESID 179 (I): C 176.483 176.483 176.958 -0.475 RESID 179 (I): CA 66.453 66.453 63.426 3.027 RESID 179 (I): CB 39.172 39.172 36.753 2.419 RESID 179 (I): H 7.785 7.785 7.844 -0.059 RESID 180 (H): N 123.662 123.662 119.635 4.027 RESID 180 (H): HA 4.296 4.296 4.287 0.009 RESID 180 (H): C 176.309 176.309 177.403 -1.094 RESID 180 (H): CA 61.684 61.684 60.073 1.611 RESID 180 (H): CB 29.366 29.366 29.742 -0.376 RESID 180 (H): H 8.159 8.159 7.954 0.205 RESID 181 (R): N 120.178 120.178 119.481 0.697 RESID 181 (R): HA 3.278 3.278 4.081 -0.803 RESID 181 (R): C 179.106 179.106 178.519 0.587 RESID 181 (R): CA 61.203 61.203 59.653 1.550 RESID 181 (R): CB 31.293 31.293 29.640 1.653 RESID 181 (R): H 8.069 8.069 8.151 -0.082 RESID 182 (S): N 114.683 114.683 115.963 -1.280 RESID 182 (S): HA 4.251 4.251 4.349 -0.098 RESID 182 (S): C 176.845 176.845 176.327 0.518 RESID 182 (S): CA 62.484 62.484 61.236 1.248 RESID 182 (S): CB 64.001 64.001 63.418 0.583 RESID 182 (S): H 7.932 7.932 7.442 0.490 RESID 183 (L): N 123.930 123.930 123.587 0.343 RESID 183 (L): HA 4.134 4.134 4.265 -0.131 RESID 183 (L): C 178.157 178.157 178.062 0.095 RESID 183 (L): CA 59.734 59.734 56.967 2.768 RESID 183 (L): CB 44.324 44.324 41.904 2.420 RESID 183 (L): H 8.018 8.018 7.754 0.264 RESID 184 (M): N 115.741 115.741 118.621 -2.880 RESID 184 (M): HA 4.062 4.062 4.145 -0.083 RESID 184 (M): C 176.846 176.846 178.799 -1.953 RESID 184 (M): CA 57.300 57.300 58.333 -1.033 RESID 184 (M): CB 32.309 32.309 31.543 0.766 RESID 184 (M): H 7.595 7.595 8.764 -1.169 RESID 185 (V): N 116.853 116.853 117.082 -0.229 RESID 185 (V): HA 3.841 3.841 3.813 0.028 RESID 185 (V): C 178.329 178.329 177.056 1.273 RESID 185 (V): CA 66.402 66.402 64.491 1.911 RESID 185 (V): CB 33.923 33.923 32.029 1.894 RESID 185 (V): H 7.394 7.394 7.663 -0.269 RESID 186 (D): N 117.411 117.411 119.845 -2.434 RESID 186 (D): HA 4.424 4.424 4.353 0.071 RESID 186 (D): C 177.211 177.211 176.862 0.349 RESID 186 (D): CA 57.537 57.537 56.437 1.100 RESID 186 (D): CB 43.841 43.841 41.819 2.022 RESID 186 (D): H 8.087 8.087 7.548 0.539 RESID 187 (H): N 117.650 117.650 116.750 0.900 RESID 187 (H): HA 5.043 5.043 4.798 0.245 RESID 187 (H): C 176.373 176.373 174.903 1.470 RESID 187 (H): CA 56.476 56.476 55.250 1.226 RESID 187 (H): CB 31.746 31.746 30.112 1.634 RESID 187 (H): H 8.053 8.053 8.426 -0.373 RESID 188 (V): N 120.582 120.582 121.627 -1.045 RESID 188 (V): HA 3.841 3.841 3.721 0.120 RESID 188 (V): C 176.611 176.611 176.348 0.263 RESID 188 (V): CA 67.293 67.293 64.599 2.694 RESID 188 (V): CB 32.759 32.759 32.453 0.306 RESID 188 (V): H 7.223 7.223 7.610 -0.387 RESID 189 (T): N 113.382 113.382 107.763 5.619 RESID 189 (T): HA 4.160 4.160 4.230 -0.070 RESID 189 (T): C 176.737 176.737 174.835 1.902 RESID 189 (T): CA 66.508 66.508 63.479 3.029 RESID 189 (T): CB 69.823 69.823 68.300 1.523 RESID 189 (T): H 7.942 7.942 8.019 -0.077 RESID 190 (E): N 119.757 119.757 121.479 -1.722 RESID 190 (E): HA 4.505 4.505 4.473 0.032 RESID 190 (E): C 178.280 178.280 177.297 0.983 RESID 190 (E): CA 59.759 59.759 56.840 2.919 RESID 190 (E): CB 33.698 33.698 32.265 1.433 RESID 190 (E): H 7.844 7.844 7.922 -0.078 RESID 191 (V): N 130.934 130.934 116.949 13.985 RESID 191 (V): HA 4.102 4.102 3.274 0.828 RESID 191 (V): C 177.623 177.623 175.984 1.639 RESID 191 (V): CA 60.981 60.981 61.528 -0.547 RESID 191 (V): CB 33.643 33.643 31.267 2.376 RESID 191 (V): H 7.251 7.251 8.149 -0.898 RESID 192 (S): N 116.247 116.247 115.961 0.286 RESID 192 (S): HA 3.912 3.912 4.165 -0.253 RESID 192 (S): C 176.209 176.209 175.576 0.633 RESID 192 (S): CA 64.177 64.177 61.213 2.964 RESID 192 (S): H 7.732 7.732 8.386 -0.654 RESID 193 (Q): N 118.123 118.123 118.541 -0.418 RESID 193 (Q): HA 4.218 4.218 4.403 -0.185 RESID 193 (Q): C 176.668 176.668 177.505 -0.837 RESID 193 (Q): CA 60.004 60.004 57.840 2.164 RESID 193 (Q): CB 30.771 30.771 29.207 1.564 RESID 193 (Q): H 8.595 8.595 8.226 0.369 RESID 194 (W): N 111.239 111.239 119.575 -8.336 RESID 194 (W): HA 5.083 5.083 4.758 0.325 RESID 194 (W): C 179.192 179.192 177.451 1.741 RESID 194 (W): CA 56.589 56.589 57.222 -0.633 RESID 194 (W): CB 33.542 33.542 28.129 5.413 RESID 194 (W): H 6.891 6.891 7.838 -0.947 RESID 195 (M): N 125.135 125.135 120.109 5.026 RESID 195 (M): HA 4.435 4.435 4.237 0.198 RESID 195 (M): C 177.344 177.344 177.709 -0.365 RESID 195 (M): CA 59.666 59.666 58.438 1.228 RESID 195 (M): CB 31.535 31.535 31.159 0.376 RESID 195 (M): H 8.255 8.255 7.384 0.871 RESID 196 (V): N 117.564 117.564 119.651 -2.087 RESID 196 (V): HA 3.845 3.845 3.799 0.046 RESID 196 (V): C 177.994 177.994 177.948 0.046 RESID 196 (V): CA 66.868 66.868 66.618 0.250 RESID 196 (V): CB 33.021 33.021 31.263 1.758 RESID 196 (V): H 8.116 8.116 7.602 0.514 RESID 197 (G): N 131.356 131.356 108.158 23.198 RESID 197 (G): C 173.921 173.921 176.317 -2.396 RESID 197 (G): CA 48.221 48.221 47.460 0.761 RESID 197 (G): H 7.731 7.731 7.969 -0.238 RESID 198 (V): N 122.081 122.081 120.971 1.110 RESID 198 (V): HA 3.575 3.575 3.664 -0.089 RESID 198 (V): C 176.638 176.638 177.690 -1.052 RESID 198 (V): CA 67.989 67.989 66.741 1.248 RESID 198 (V): CB 33.056 33.056 31.945 1.111 RESID 198 (V): H 7.215 7.215 8.350 -1.135 RESID 199 (K): N 119.054 119.054 118.298 0.756 RESID 199 (K): HA 3.401 3.401 4.091 -0.690 RESID 199 (K): C 178.762 178.762 178.517 0.245 RESID 199 (K): CA 61.034 61.034 58.724 2.310 RESID 199 (K): CB 33.437 33.437 31.607 1.830 RESID 199 (K): H 8.372 8.372 7.559 0.813 RESID 200 (R): N 117.982 117.982 121.425 -3.443 RESID 200 (R): HA 4.189 4.189 4.046 0.143 RESID 200 (R): C 177.288 177.288 178.292 -1.004 RESID 200 (R): CA 58.651 58.651 58.710 -0.059 RESID 200 (R): CB 31.182 31.182 29.540 1.642 RESID 200 (R): H 7.690 7.690 8.309 -0.619 RESID 201 (L): N 120.496 120.496 120.691 -0.195 RESID 201 (L): HA 3.970 3.970 4.019 -0.049 RESID 201 (L): C 177.943 177.943 178.237 -0.294 RESID 201 (L): CA 59.517 59.517 57.889 1.628 RESID 201 (L): CB 43.866 43.866 41.282 2.584 RESID 201 (L): H 8.033 8.033 8.089 -0.056 RESID 202 (I): N 117.561 117.561 119.553 -1.992 RESID 202 (I): HA 3.381 3.381 3.343 0.038 RESID 202 (I): C 176.655 176.655 177.588 -0.933 RESID 202 (I): CA 67.813 67.813 64.511 3.302 RESID 202 (I): CB 40.107 40.107 37.118 2.989 RESID 202 (I): H 8.032 8.032 7.566 0.466 RESID 203 (A): N 119.489 119.489 121.365 -1.876 RESID 203 (A): HA 3.876 3.876 3.961 -0.085 RESID 203 (A): C 181.084 181.084 180.008 1.076 RESID 203 (A): CA 56.508 56.508 55.294 1.214 RESID 203 (A): CB 19.706 19.706 18.158 1.548 RESID 203 (A): H 7.226 7.226 8.024 -0.798 RESID 204 (E): N 118.609 118.609 117.451 1.158 RESID 204 (E): HA 3.971 3.971 4.083 -0.112 RESID 204 (E): C 179.562 179.562 178.998 0.564 RESID 204 (E): CA 59.757 59.757 58.104 1.653 RESID 204 (E): CB 31.102 31.102 29.170 1.932 RESID 204 (E): H 8.791 8.791 7.643 1.148 RESID 205 (K): N 121.131 121.131 119.788 1.343 RESID 205 (K): HA 3.808 3.808 3.532 0.276 RESID 205 (K): C 178.200 178.200 178.484 -0.284 RESID 205 (K): CA 59.495 59.495 58.927 0.568 RESID 205 (K): CB 31.510 31.510 31.543 -0.033 RESID 205 (K): H 8.476 8.476 8.108 0.368 RESID 206 (R): N 119.385 119.385 116.372 3.013 RESID 206 (R): HA 2.347 2.347 4.264 -1.917 RESID 206 (R): C 178.458 178.458 178.149 0.309 RESID 206 (R): CA 60.100 60.100 58.916 1.184 RESID 206 (R): CB 31.317 31.317 29.452 1.865 RESID 206 (R): H 7.856 7.856 7.451 0.405 RESID 207 (S): N 113.946 113.946 113.558 0.388 RESID 207 (S): HA 4.142 4.142 4.307 -0.165 RESID 207 (S): C 176.074 176.074 176.550 -0.476 RESID 207 (S): CA 62.047 62.047 60.231 1.816 RESID 207 (S): CB 64.679 64.679 63.428 1.252 RESID 207 (S): H 7.454 7.454 7.618 -0.164 RESID 208 (L): N 122.148 122.148 123.147 -0.999 RESID 208 (L): HA 3.798 3.798 4.100 -0.302 RESID 208 (L): C 177.749 177.749 177.904 -0.155 RESID 208 (L): CA 58.072 58.072 57.254 0.818 RESID 208 (L): CB 43.456 43.456 41.826 1.630 RESID 208 (L): H 7.551 7.551 7.620 -0.069 RESID 209 (F): N 118.533 118.533 115.800 2.733 RESID 209 (F): HA 4.463 4.463 4.495 -0.032 RESID 209 (F): C 176.401 176.401 176.617 -0.216 RESID 209 (F): CA 60.448 60.448 58.673 1.775 RESID 209 (F): CB 41.175 41.175 37.975 3.200 RESID 209 (F): H 7.777 7.777 7.814 -0.037 RESID 210 (S): N 115.725 115.725 113.287 2.438 RESID 210 (S): HA 4.416 4.416 4.394 0.022 RESID 210 (S): C 175.089 175.089 175.056 0.033 RESID 210 (S): CA 60.629 60.629 59.988 0.641 RESID 210 (S): CB 65.265 65.265 63.412 1.853 RESID 210 (S): H 7.880 7.880 7.563 0.317 RESID 211 (E): N 122.913 122.913 121.195 1.718 RESID 211 (E): HA 4.246 4.246 4.503 -0.257 RESID 211 (E): C 177.126 177.126 176.076 1.050 RESID 211 (E): CA 58.603 58.603 55.319 3.284 RESID 211 (E): CB 31.587 31.587 30.481 1.106 RESID 211 (E): H 8.313 8.313 7.711 0.602 RESID 212 (E): N 120.869 120.869 121.202 -0.333 RESID 212 (E): HA 4.237 4.237 4.357 -0.120 RESID 212 (E): C 177.072 177.072 176.057 1.015 RESID 212 (E): CA 58.682 58.682 56.059 2.623 RESID 212 (E): CB 31.542 31.542 28.575 2.967 RESID 212 (E): H 8.255 8.255 8.708 -0.453 RESID 213 (A): N 124.270 124.270 120.919 3.351 RESID 213 (A): HA 4.226 4.226 4.412 -0.186 RESID 213 (A): C 178.127 178.127 177.726 0.401 RESID 213 (A): CA 54.430 54.430 52.317 2.113 RESID 213 (A): CB 20.229 20.229 19.108 1.121 RESID 213 (A): H 8.179 8.179 7.299 0.880 RESID 214 (A): N 122.462 122.462 121.711 0.751 RESID 214 (A): HA 4.312 4.312 4.525 -0.213 RESID 214 (A): C 178.006 178.006 176.958 1.048 RESID 214 (A): CA 54.214 54.214 51.255 2.958 RESID 214 (A): CB 20.391 20.391 17.848 2.543 RESID 214 (A): H 8.111 8.111 8.386 -0.275 RESID 215 (N): N 117.716 117.716 120.488 -2.772 RESID 215 (N): HA 4.660 4.660 4.601 0.059 RESID 215 (N): C 175.710 175.710 176.541 -0.831 RESID 215 (N): CA 54.819 54.819 54.608 0.210 RESID 215 (N): CB 40.395 40.395 39.113 1.282 RESID 215 (N): H 8.249 8.249 8.161 0.088 RESID 216 (E): N 121.563 121.563 117.769 3.794 RESID 216 (E): HA 4.244 4.244 4.306 -0.062 RESID 216 (E): C 176.856 176.856 176.870 -0.014 RESID 216 (E): CA 58.160 58.160 57.923 0.237 RESID 216 (E): CB 31.800 31.800 28.731 3.069 RESID 216 (E): H 8.306 8.306 8.706 -0.400 RESID 217 (E): N 121.915 121.915 119.958 1.957 RESID 217 (E): HA 4.233 4.233 4.393 -0.160 RESID 217 (E): C 177.015 177.015 175.188 1.827 RESID 217 (E): CA 58.421 58.421 56.055 2.366 RESID 217 (E): CB 31.490 31.490 29.657 1.833 RESID 217 (E): H 8.368 8.368 7.993 0.375 RESID 218 (K): N 122.104 122.104 118.474 3.630 RESID 218 (K): HA 4.330 4.330 4.498 -0.168 RESID 218 (K): C 177.018 177.018 175.151 1.867 RESID 218 (K): CA 57.988 57.988 55.980 2.007 RESID 218 (K): CB 34.350 34.350 33.642 0.708 RESID 218 (K): H 8.280 8.280 7.466 0.814 RESID 219 (S): N 116.631 116.631 116.139 0.492 RESID 219 (S): HA 4.406 4.406 4.436 -0.030 RESID 219 (S): C 174.738 174.738 173.919 0.819 RESID 219 (S): CA 60.021 60.021 58.873 1.149 RESID 219 (S): CB 65.267 65.267 63.812 1.455 RESID 219 (S): H 8.283 8.283 8.428 -0.145 RESID 220 (A): N 125.911 125.911 124.974 0.937 RESID 220 (A): HA 4.324 4.324 4.622 -0.298 RESID 220 (A): C 177.791 177.791 176.322 1.469 RESID 220 (A): CA 54.145 54.145 52.483 1.662 RESID 220 (A): CB 20.591 20.591 18.743 1.848 RESID 220 (A): H 8.302 8.302 8.068 0.234 RESID 221 (A): N 122.782 122.782 125.605 -2.823 RESID 221 (A): HA 4.309 4.309 4.689 -0.380 RESID 221 (A): C 178.245 178.245 178.035 0.210 RESID 221 (A): CA 54.262 54.262 52.573 1.689 RESID 221 (A): CB 20.620 20.620 18.691 1.929 RESID 221 (A): H 8.210 8.210 8.213 -0.003 RESID 222 (T): N 112.645 112.645 114.282 -1.637 RESID 222 (T): HA 3.899 3.899 4.206 -0.307 RESID 222 (T): C 174.483 174.483 175.332 -0.849 RESID 222 (T): CA 63.151 63.151 61.661 1.490 RESID 222 (T): CB 71.228 71.228 69.115 2.113 RESID 222 (T): H 7.998 7.998 8.068 -0.070 RESID 223 (A): N 125.917 125.917 122.498 3.419 RESID 223 (A): HA 3.891 3.891 4.115 -0.224 RESID 223 (A): C 177.895 177.895 177.595 0.300 RESID 223 (A): CA 53.927 53.927 53.301 0.626 RESID 223 (A): CB 20.693 20.693 17.129 3.564 RESID 223 (A): H 8.181 8.181 8.124 0.057 RESID 224 (E): N 119.990 119.990 118.533 1.457 RESID 224 (E): HA 4.251 4.251 4.121 0.130 RESID 224 (E): C 176.798 176.798 177.180 -0.382 RESID 224 (E): CA 57.788 57.788 58.560 -0.772 RESID 224 (E): CB 31.642 31.642 30.230 1.413 RESID 224 (E): H 8.310 8.310 8.075 0.235 RESID 225 (K): N 122.724 122.724 114.789 7.935 RESID 225 (K): HA 4.335 4.335 4.537 -0.202 RESID 225 (K): C 175.295 175.295 177.527 -2.232 RESID 225 (K): CA 57.750 57.750 56.675 1.075 RESID 225 (K): CB 34.542 34.542 33.042 1.500 RESID 225 (K): H 8.305 8.305 8.410 -0.105 RESID 226 (N): N 125.816 125.816 116.781 9.035 RESID 226 (N): HA 4.344 4.344 4.753 -0.409 RESID 226 (N): C 179.528 179.528 175.308 4.220 RESID 226 (N): CA 55.994 55.994 53.839 2.155 RESID 226 (N): CB 41.905 41.905 38.305 3.600 RESID 226 (N): H 8.062 8.062 8.398 -0.336 RESID 228 (T): HA 4.276 4.276 4.544 -0.268 RESID 228 (T): C 174.370 174.370 172.369 2.001 RESID 228 (T): CA 63.277 63.277 60.805 2.472 RESID 228 (T): CB 71.182 71.182 70.243 0.939 RESID 229 (I): N 126.027 126.027 121.645 4.382 RESID 229 (I): HA 4.452 4.452 4.612 -0.160 RESID 229 (I): C 178.025 178.025 174.482 3.543 RESID 229 (I): CA 60.050 60.050 58.157 1.893 RESID 229 (I): CB 40.141 40.141 41.037 -0.896 RESID 229 (I): H 8.511 8.511 8.165 0.346 RESID 230 (P): HA 4.374 4.374 4.650 -0.276 RESID 230 (P): C 177.348 177.348 176.929 0.419 RESID 230 (P): CA 65.121 65.121 63.155 1.966 RESID 230 (P): CB 33.446 33.446 32.561 0.885 RESID 231 (G): N 109.510 109.510 109.196 0.314 RESID 231 (G): C 174.036 174.036 173.855 0.181 RESID 231 (G): CA 46.704 46.704 45.094 1.609 RESID 231 (G): H 8.449 8.449 8.187 0.262 RESID 232 (F): N 120.159 120.159 116.306 3.853 RESID 232 (F): HA 4.549 4.549 4.840 -0.291 RESID 232 (F): C 175.554 175.554 175.396 0.158 RESID 232 (F): CA 59.382 59.382 56.246 3.136 RESID 232 (F): CB 41.332 41.332 39.890 1.442 RESID 232 (F): H 8.027 8.027 7.600 0.427 RESID 233 (Q): N 122.826 122.826 122.970 -0.144 RESID 233 (Q): C 175.121 175.121 176.594 -1.473 RESID 233 (Q): CA 56.979 56.979 55.500 1.479 RESID 233 (Q): CB 31.049 31.049 29.125 1.924 RESID 233 (Q): H 8.244 8.244 8.939 -0.695 RESID 234 (Q): N 122.191 122.191 118.353 3.838 RESID 234 (Q): HA 4.241 4.241 4.074 0.167 RESID 234 (Q): C 175.406 175.406 174.788 0.618 RESID 234 (Q): CA 57.204 57.204 57.311 -0.107 RESID 234 (Q): CB 31.589 31.589 27.913 3.675 RESID 234 (Q): H 8.302 8.302 8.633 -0.331 RESID 235 (A): N 126.651 126.651 124.796 1.855 RESID 235 (A): HA 4.369 4.369 4.513 -0.144 RESID 235 (A): C 176.730 176.730 176.396 0.334 RESID 235 (A): CA 53.867 53.867 52.058 1.809 RESID 235 (A): CB 20.976 20.976 19.065 1.911 RESID 235 (A): H 8.419 8.419 7.923 0.496 N HA C CA CB H RESID 108 (E): 2.730 0.338 0.737 -0.089 2.940 -0.078 RESID 109 (A): 2.572 -0.133 0.535 1.626 0.723 0.558 RESID 110 (V): -2.008 -0.044 0.257 2.212 0.212 -0.064 RESID 111 (M): -1.930 -1.051 1.515 2.932 2.981 -0.239 RESID 112 (E): -1.727 -0.145 -1.191 2.883 1.607 0.937 RESID 113 (D): -1.765 -0.018 -0.703 1.198 1.331 -0.379 RESID 114 (V): 0.192 0.312 -1.455 -0.223 2.054 0.201 RESID 115 (L): -1.942 -0.149 0.605 0.279 1.141 0.062 RESID 116 (R): -2.102 0.110 0.739 2.687 1.236 0.200 RESID 117 (P): ----- 0.077 2.189 1.673 1.608 ----- RESID 118 (L): -3.334 0.076 -1.487 1.339 1.446 -0.372 RESID 119 (E): 1.594 -0.097 1.081 1.549 1.957 0.617 RESID 120 (Q): 0.146 -0.088 -1.036 0.926 1.290 0.982 RESID 121 (A): -1.224 0.196 -0.763 1.097 0.544 -0.035 RESID 122 (L): -0.872 -0.021 -0.724 1.726 0.632 0.296 RESID 123 (E): 1.182 0.081 1.804 1.805 0.468 -0.596 RESID 124 (D): 1.685 -0.208 -0.379 1.525 0.428 0.620 RESID 125 (C): -3.124 -0.067 0.462 4.031 0.784 -0.461 RESID 126 (R): 2.560 0.181 0.870 3.238 0.625 -0.210 RESID 127 (G): 4.169 ----- -0.254 1.858 ----- 1.360 RESID 128 (H): -4.523 0.141 -1.464 2.268 3.530 -0.461 RESID 129 (T): 1.516 0.007 -2.340 0.266 1.490 -0.062 RESID 130 (R): 5.946 -0.366 1.673 1.540 1.594 0.194 RESID 131 (K): ----- -0.560 1.657 4.683 1.527 ----- RESID 132 (Q): -3.737 -0.494 1.191 2.954 1.688 0.443 RESID 133 (V): -2.032 0.211 0.465 -0.130 2.394 -1.421 RESID 134 (C): 4.296 -0.176 -0.286 4.703 0.600 -0.506 RESID 135 (D): -3.265 0.089 0.218 0.267 0.527 0.815 RESID 136 (D): 1.079 0.062 -0.632 1.450 2.277 -0.811 RESID 137 (I): -1.233 -0.190 0.414 3.261 1.113 0.563 RESID 138 (S): -1.293 0.085 1.192 2.198 4.702 0.107 RESID 139 (R): -0.722 0.204 0.975 1.317 1.465 -0.180 RESID 140 (R): 0.263 0.146 -0.529 1.034 1.028 0.154 RESID 141 (L): -0.789 0.021 0.517 1.389 0.186 0.490 RESID 142 (A): -0.152 0.232 1.156 1.385 0.994 -0.258 RESID 143 (L): 0.884 0.034 0.191 1.550 1.467 0.018 RESID 144 (L): 3.410 0.122 -1.077 2.279 -0.151 0.530 RESID 145 (Q): 0.934 0.002 -1.444 1.840 0.930 0.342 RESID 146 (E): 0.778 0.005 1.952 1.999 2.532 0.205 RESID 147 (Q): -0.448 -0.132 -0.037 2.264 1.464 0.444 RESID 148 (W): 1.045 -0.339 3.904 1.496 -0.338 0.863 RESID 149 (A): 3.762 -0.007 -0.264 1.912 1.056 1.493 RESID 150 (G): 23.184 ----- -1.302 0.881 ----- -0.199 RESID 151 (G): -0.380 ----- 1.424 3.381 ----- 0.155 RESID 152 (K): -0.725 0.538 0.168 0.598 4.526 0.374 RESID 153 (L): -0.115 0.822 -1.296 -1.054 2.436 0.439 RESID 154 (S): 5.239 -0.100 -0.461 1.489 1.502 1.110 RESID 155 (I): -2.326 -0.208 -1.493 2.058 1.633 0.047 RESID 156 (P): ----- 0.099 0.382 0.905 1.842 ----- RESID 157 (V): -1.272 -0.310 -0.537 1.403 1.273 -0.957 RESID 158 (K): 0.009 -0.221 0.327 2.576 2.392 0.225 RESID 159 (K): -3.628 0.004 1.094 1.930 2.118 0.028 RESID 160 (R): -0.080 0.018 -0.224 2.494 2.038 -0.256 RESID 161 (M): -1.673 0.625 1.021 -0.579 -1.677 0.411 RESID 162 (A): 0.353 -0.010 0.552 2.005 0.586 -0.378 RESID 163 (L): -0.912 0.162 0.043 1.687 0.797 -0.194 RESID 164 (L): 2.052 -0.070 1.032 4.657 1.245 1.157 RESID 165 (V): -0.912 0.217 0.135 2.173 1.428 0.629 RESID 166 (Q): 6.479 0.085 1.032 1.813 1.097 0.251 RESID 167 (E): 0.831 0.335 0.687 2.829 0.419 0.504 RESID 168 (L): -0.487 -0.396 3.707 2.765 2.201 0.617 RESID 169 (S): 4.851 -0.227 0.332 3.607 0.982 0.719 RESID 170 (S): -3.097 -0.320 -1.657 3.173 -1.056 -0.180 RESID 171 (H): -7.887 -1.394 -1.560 1.102 0.247 -0.995 RESID 172 (R): -1.288 -0.152 0.555 1.595 0.330 0.223 RESID 173 (W): -1.718 -0.230 0.844 -0.103 2.432 -0.792 RESID 174 (D): -3.948 -0.052 0.148 1.052 0.720 0.011 RESID 175 (A): 2.052 0.084 1.912 1.864 0.998 -0.199 RESID 176 (A): 0.249 -0.005 0.936 1.892 0.446 0.194 RESID 177 (D): 0.933 0.057 0.547 2.281 1.434 0.723 RESID 178 (D): -1.696 -0.125 0.534 1.946 1.138 0.648 RESID 179 (I): 5.266 -0.087 -0.475 3.027 2.419 -0.059 RESID 180 (H): 4.027 0.009 -1.094 1.611 -0.376 0.205 RESID 181 (R): 0.697 -0.803 0.587 1.550 1.653 -0.082 RESID 182 (S): -1.280 -0.098 0.518 1.248 0.583 0.490 RESID 183 (L): 0.343 -0.131 0.095 2.768 2.420 0.264 RESID 184 (M): -2.880 -0.083 -1.953 -1.033 0.766 -1.169 RESID 185 (V): -0.229 0.028 1.273 1.911 1.894 -0.269 RESID 186 (D): -2.434 0.071 0.349 1.100 2.022 0.539 RESID 187 (H): 0.900 0.245 1.470 1.226 1.634 -0.373 RESID 188 (V): -1.045 0.120 0.263 2.694 0.306 -0.387 RESID 189 (T): 5.619 -0.070 1.902 3.029 1.523 -0.077 RESID 190 (E): -1.722 0.032 0.983 2.919 1.433 -0.078 RESID 191 (V): 13.985 0.828 1.639 -0.547 2.376 -0.898 RESID 192 (S): 0.286 -0.253 0.633 2.964 ----- -0.654 RESID 193 (Q): -0.418 -0.185 -0.837 2.164 1.564 0.369 RESID 194 (W): -8.336 0.325 1.741 -0.633 5.413 -0.947 RESID 195 (M): 5.026 0.198 -0.365 1.228 0.376 0.871 RESID 196 (V): -2.087 0.046 0.046 0.250 1.758 0.514 RESID 197 (G): 23.198 ----- -2.396 0.761 ----- -0.238 RESID 198 (V): 1.110 -0.089 -1.052 1.248 1.111 -1.135 RESID 199 (K): 0.756 -0.690 0.245 2.310 1.830 0.813 RESID 200 (R): -3.443 0.143 -1.004 -0.059 1.642 -0.619 RESID 201 (L): -0.195 -0.049 -0.294 1.628 2.584 -0.056 RESID 202 (I): -1.992 0.038 -0.933 3.302 2.989 0.466 RESID 203 (A): -1.876 -0.085 1.076 1.214 1.548 -0.798 RESID 204 (E): 1.158 -0.112 0.564 1.653 1.932 1.148 RESID 205 (K): 1.343 0.276 -0.284 0.568 -0.033 0.368 RESID 206 (R): 3.013 -1.917 0.309 1.184 1.865 0.405 RESID 207 (S): 0.388 -0.165 -0.476 1.816 1.252 -0.164 RESID 208 (L): -0.999 -0.302 -0.155 0.818 1.630 -0.069 RESID 209 (F): 2.733 -0.032 -0.216 1.775 3.200 -0.037 RESID 210 (S): 2.438 0.022 0.033 0.641 1.853 0.317 RESID 211 (E): 1.718 -0.257 1.050 3.284 1.106 0.602 RESID 212 (E): -0.333 -0.120 1.015 2.623 2.967 -0.453 RESID 213 (A): 3.351 -0.186 0.401 2.113 1.121 0.880 RESID 214 (A): 0.751 -0.213 1.048 2.958 2.543 -0.275 RESID 215 (N): -2.772 0.059 -0.831 0.210 1.282 0.088 RESID 216 (E): 3.794 -0.062 -0.014 0.237 3.069 -0.400 RESID 217 (E): 1.957 -0.160 1.827 2.366 1.833 0.375 RESID 218 (K): 3.630 -0.168 1.867 2.007 0.708 0.814 RESID 219 (S): 0.492 -0.030 0.819 1.149 1.455 -0.145 RESID 220 (A): 0.937 -0.298 1.469 1.662 1.848 0.234 RESID 221 (A): -2.823 -0.380 0.210 1.689 1.929 -0.003 RESID 222 (T): -1.637 -0.307 -0.849 1.490 2.113 -0.070 RESID 223 (A): 3.419 -0.224 0.300 0.626 3.564 0.057 RESID 224 (E): 1.457 0.130 -0.382 -0.772 1.413 0.235 RESID 225 (K): 7.935 -0.202 -2.232 1.075 1.500 -0.105 RESID 226 (N): 9.035 -0.409 4.220 2.155 3.600 -0.336 RESID 228 (T): ----- -0.268 2.001 2.472 0.939 ----- RESID 229 (I): 4.382 -0.160 3.543 1.893 -0.896 0.346 RESID 230 (P): ----- -0.276 0.419 1.966 0.885 ----- RESID 231 (G): 0.314 ----- 0.181 1.609 ----- 0.262 RESID 232 (F): 3.853 -0.291 0.158 3.136 1.442 0.427 RESID 233 (Q): -0.144 ----- -1.473 1.479 1.924 -0.695 RESID 234 (Q): 3.838 0.167 0.618 -0.107 3.675 -0.331 RESID 235 (A): 1.855 -0.144 0.334 1.809 1.911 0.496 DATA CS_STAT_INFO N RMS: 4.290 ppm Count: 122 Average Difference: -0.860 +/- 4.221 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 132 Average Difference: 0.055 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 128 Average Difference: -0.278 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 2.025 ppm Count: 128 Average Difference: -1.687 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.855 ppm Count: 122 Average Difference: -1.512 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 122 Average Difference: -0.093 +/- 0.549 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.629 -0.150 RESID 107 (S): C 174.351 174.351 174.319 0.032 RESID 107 (S): CA 59.866 59.866 57.613 2.253 RESID 107 (S): CB 65.266 65.266 64.101 1.165 RESID 108 (E): N 122.541 122.541 118.687 3.854 RESID 108 (E): HA 4.347 4.347 4.256 0.091 RESID 108 (E): C 175.869 175.869 176.409 -0.540 RESID 108 (E): CA 57.652 57.652 56.852 0.800 RESID 108 (E): CB 31.700 31.700 29.704 1.996 RESID 108 (E): H 8.574 8.574 8.530 0.044 RESID 109 (A): N 125.664 125.664 124.585 1.079 RESID 109 (A): HA 4.368 4.368 4.650 -0.282 RESID 109 (A): C 177.197 177.197 176.498 0.699 RESID 109 (A): CA 53.810 53.810 51.492 2.318 RESID 109 (A): CB 20.751 20.751 19.716 1.035 RESID 109 (A): H 8.410 8.410 7.626 0.784 RESID 110 (V): N 120.724 120.724 126.120 -5.396 RESID 110 (V): HA 4.335 4.335 4.343 -0.008 RESID 110 (V): C 176.849 176.849 177.282 -0.433 RESID 110 (V): CA 62.790 62.790 62.471 0.319 RESID 110 (V): CB 34.768 34.768 32.669 2.099 RESID 110 (V): H 8.473 8.473 8.764 -0.291 RESID 111 (M): N 125.208 125.208 125.146 0.062 RESID 111 (M): HA 2.226 2.226 3.397 -1.171 RESID 111 (M): C 178.030 178.030 176.893 1.137 RESID 111 (M): CA 60.974 60.974 57.505 3.470 RESID 111 (M): CB 34.197 34.197 31.241 2.956 RESID 111 (M): H 8.509 8.509 8.585 -0.076 RESID 112 (E): N 118.056 118.056 121.107 -3.051 RESID 112 (E): HA 3.732 3.732 3.863 -0.131 RESID 112 (E): C 177.388 177.388 178.171 -0.783 RESID 112 (E): CA 62.098 62.098 59.731 2.367 RESID 112 (E): CB 30.496 30.496 28.864 1.632 RESID 112 (E): H 9.397 9.397 8.501 0.896 RESID 113 (D): N 117.095 117.095 118.361 -1.266 RESID 113 (D): HA 4.385 4.385 4.433 -0.048 RESID 113 (D): C 176.742 176.742 177.684 -0.942 RESID 113 (D): CA 57.619 57.619 56.605 1.014 RESID 113 (D): CB 42.069 42.069 40.802 1.267 RESID 113 (D): H 7.231 7.231 7.688 -0.457 RESID 114 (V): N 118.549 118.549 117.574 0.975 RESID 114 (V): HA 3.963 3.963 3.824 0.139 RESID 114 (V): C 175.643 175.643 177.086 -1.443 RESID 114 (V): CA 65.371 65.371 64.976 0.395 RESID 114 (V): CB 33.922 33.922 31.863 2.059 RESID 114 (V): H 7.214 7.214 7.376 -0.162 RESID 115 (L): N 117.461 117.461 120.913 -3.452 RESID 115 (L): HA 3.890 3.890 3.972 -0.082 RESID 115 (L): C 178.973 178.973 178.087 0.886 RESID 115 (L): CA 57.497 57.497 57.763 -0.266 RESID 115 (L): CB 42.311 42.311 41.617 0.694 RESID 115 (L): H 8.019 8.019 7.514 0.505 RESID 116 (R): N 117.365 117.365 119.090 -1.725 RESID 116 (R): HA 4.292 4.292 4.438 -0.146 RESID 116 (R): C 176.509 176.509 175.990 0.519 RESID 116 (R): CA 62.423 62.423 60.781 1.642 RESID 116 (R): CB 28.327 28.327 27.844 0.483 RESID 116 (R): H 7.882 7.882 7.648 0.234 RESID 117 (P): HA 4.434 4.434 4.410 0.024 RESID 117 (P): C 180.558 180.558 178.005 2.553 RESID 117 (P): CA 66.904 66.904 65.068 1.836 RESID 117 (P): CB 32.861 32.861 31.328 1.533 RESID 118 (L): N 117.046 117.046 120.280 -3.234 RESID 118 (L): HA 4.060 4.060 4.152 -0.092 RESID 118 (L): C 177.453 177.453 178.473 -1.020 RESID 118 (L): CA 59.318 59.318 57.446 1.872 RESID 118 (L): CB 42.719 42.719 41.612 1.107 RESID 118 (L): H 6.990 6.990 7.410 -0.420 RESID 119 (E): N 119.211 119.211 117.992 1.219 RESID 119 (E): HA 3.789 3.789 3.834 -0.045 RESID 119 (E): C 180.390 180.390 178.728 1.662 RESID 119 (E): CA 60.926 60.926 59.129 1.797 RESID 119 (E): CB 30.835 30.835 28.798 2.037 RESID 119 (E): H 8.451 8.451 8.206 0.245 RESID 120 (Q): N 119.767 119.767 120.428 -0.661 RESID 120 (Q): HA 3.981 3.981 4.316 -0.335 RESID 120 (Q): C 177.214 177.214 177.486 -0.272 RESID 120 (Q): CA 59.674 59.674 58.241 1.433 RESID 120 (Q): CB 29.900 29.900 28.356 1.544 RESID 120 (Q): H 8.579 8.579 7.684 0.895 RESID 121 (A): N 121.251 121.251 122.096 -0.845 RESID 121 (A): HA 4.302 4.302 4.188 0.114 RESID 121 (A): C 179.006 179.006 179.366 -0.360 RESID 121 (A): CA 56.106 56.106 54.663 1.443 RESID 121 (A): CB 18.796 18.796 18.438 0.358 RESID 121 (A): H 7.896 7.896 7.612 0.284 RESID 122 (L): N 118.681 118.681 118.120 0.561 RESID 122 (L): HA 4.023 4.023 4.065 -0.042 RESID 122 (L): C 178.678 178.678 179.393 -0.715 RESID 122 (L): CA 59.430 59.430 56.723 2.707 RESID 122 (L): CB 42.169 42.169 40.496 1.673 RESID 122 (L): H 7.949 7.949 7.617 0.332 RESID 123 (E): N 119.947 119.947 118.111 1.836 RESID 123 (E): HA 3.991 3.991 3.991 -0.000 RESID 123 (E): C 179.753 179.753 177.588 2.165 RESID 123 (E): CA 60.882 60.882 58.971 1.911 RESID 123 (E): CB 29.848 29.848 29.225 0.623 RESID 123 (E): H 7.969 7.969 7.716 0.253 RESID 124 (D): N 118.471 118.471 118.780 -0.309 RESID 124 (D): HA 4.354 4.354 4.634 -0.280 RESID 124 (D): C 177.642 177.642 178.622 -0.980 RESID 124 (D): CA 58.225 58.225 56.392 1.833 RESID 124 (D): CB 42.086 42.086 41.417 0.669 RESID 124 (D): H 8.294 8.294 7.593 0.701 RESID 125 (C): N 115.072 115.072 119.353 -4.281 RESID 125 (C): HA 4.285 4.285 4.255 0.030 RESID 125 (C): C 176.051 176.051 176.577 -0.526 RESID 125 (C): CA 63.028 63.028 62.628 0.400 RESID 125 (C): CB 28.398 28.398 28.305 0.093 RESID 125 (C): H 7.616 7.616 7.644 -0.028 RESID 126 (R): N 122.228 122.228 119.890 2.338 RESID 126 (R): HA 4.186 4.186 4.089 0.097 RESID 126 (R): C 177.484 177.484 177.689 -0.205 RESID 126 (R): CA 60.709 60.709 57.425 3.284 RESID 126 (R): CB 30.886 30.886 29.895 0.991 RESID 126 (R): H 7.728 7.728 8.246 -0.518 RESID 127 (G): N 110.838 110.838 106.326 4.512 RESID 127 (G): C 173.625 173.625 174.912 -1.287 RESID 127 (G): CA 46.604 46.604 46.356 0.248 RESID 127 (G): H 8.899 8.899 7.555 1.344 RESID 128 (H): N 118.865 118.865 120.971 -2.106 RESID 128 (H): HA 4.622 4.622 4.668 -0.046 RESID 128 (H): C 174.621 174.621 174.411 0.210 RESID 128 (H): CA 58.533 58.533 55.301 3.232 RESID 128 (H): CB 32.277 32.277 29.301 2.976 RESID 128 (H): H 7.950 7.950 7.952 -0.002 RESID 129 (T): N 120.772 120.772 120.626 0.146 RESID 129 (T): HA 4.070 4.070 4.495 -0.425 RESID 129 (T): C 173.494 173.494 174.949 -1.455 RESID 129 (T): CA 64.464 64.464 61.203 3.261 RESID 129 (T): CB 70.755 70.755 68.719 2.036 RESID 129 (T): H 8.298 8.298 8.529 -0.231 RESID 130 (R): N 126.026 126.026 120.113 5.913 RESID 130 (R): HA 4.143 4.143 4.257 -0.114 RESID 130 (R): C 178.098 178.098 176.682 1.416 RESID 130 (R): CA 58.467 58.467 57.381 1.086 RESID 130 (R): CB 32.071 32.071 30.148 1.923 RESID 130 (R): H 8.682 8.682 7.957 0.725 RESID 131 (K): HA 3.850 3.850 4.269 -0.419 RESID 131 (K): C 177.640 177.640 175.712 1.928 RESID 131 (K): CA 62.341 62.341 55.246 7.095 RESID 131 (K): CB 34.132 34.132 31.709 2.423 RESID 132 (Q): N 115.737 115.737 116.639 -0.902 RESID 132 (Q): HA 4.087 4.087 3.855 0.232 RESID 132 (Q): C 178.892 178.892 176.301 2.591 RESID 132 (Q): CA 60.988 60.988 57.621 3.367 RESID 132 (Q): CB 29.818 29.818 26.915 2.903 RESID 132 (Q): H 9.043 9.043 7.567 1.476 RESID 133 (V): N 119.048 119.048 114.785 4.263 RESID 133 (V): HA 3.836 3.836 3.718 0.118 RESID 133 (V): C 178.466 178.466 176.888 1.578 RESID 133 (V): CA 66.668 66.668 65.123 1.545 RESID 133 (V): CB 33.027 33.027 30.277 2.750 RESID 133 (V): H 6.906 6.906 8.137 -1.231 RESID 134 (C): N 118.609 118.609 119.063 -0.454 RESID 134 (C): HA 3.921 3.921 4.276 -0.355 RESID 134 (C): C 176.533 176.533 176.176 0.357 RESID 134 (C): CA 65.595 65.595 61.617 3.978 RESID 134 (C): CB 27.855 27.855 26.334 1.521 RESID 134 (C): H 7.766 7.766 8.114 -0.348 RESID 135 (D): N 119.650 119.650 121.505 -1.855 RESID 135 (D): HA 4.356 4.356 4.320 0.036 RESID 135 (D): C 178.622 178.622 178.045 0.577 RESID 135 (D): CA 58.458 58.458 58.032 0.426 RESID 135 (D): CB 41.014 41.014 40.851 0.163 RESID 135 (D): H 8.955 8.955 7.977 0.978 RESID 136 (D): N 121.599 121.599 119.409 2.190 RESID 136 (D): HA 4.483 4.483 4.492 -0.009 RESID 136 (D): C 178.367 178.367 178.513 -0.146 RESID 136 (D): CA 59.253 59.253 57.146 2.107 RESID 136 (D): CB 43.268 43.268 41.263 2.005 RESID 136 (D): H 7.593 7.593 7.530 0.063 RESID 137 (I): N 118.951 118.951 120.584 -1.633 RESID 137 (I): HA 3.475 3.475 3.642 -0.167 RESID 137 (I): C 178.280 178.280 178.110 0.170 RESID 137 (I): CA 68.576 68.576 65.274 3.302 RESID 137 (I): CB 39.050 39.050 37.958 1.092 RESID 137 (I): H 8.427 8.427 7.409 1.018 RESID 138 (S): N 114.230 114.230 115.140 -0.910 RESID 138 (S): HA 4.039 4.039 4.138 -0.099 RESID 138 (S): C 177.587 177.587 176.596 0.991 RESID 138 (S): CA 63.972 63.972 62.382 1.590 RESID 138 (S): CB 67.648 67.648 63.143 4.505 RESID 138 (S): H 8.703 8.703 8.825 -0.122 RESID 139 (R): N 120.733 120.733 120.412 0.321 RESID 139 (R): HA 4.165 4.165 4.198 -0.033 RESID 139 (R): C 179.544 179.544 178.535 1.009 RESID 139 (R): CA 60.826 60.826 58.890 1.936 RESID 139 (R): CB 31.689 31.689 29.751 1.938 RESID 139 (R): H 7.910 7.910 7.546 0.364 RESID 140 (R): N 119.560 119.560 120.106 -0.546 RESID 140 (R): HA 4.279 4.279 4.198 0.081 RESID 140 (R): C 178.626 178.626 178.746 -0.120 RESID 140 (R): CA 60.440 60.440 57.785 2.655 RESID 140 (R): CB 31.195 31.195 29.299 1.896 RESID 140 (R): H 8.158 8.158 7.934 0.224 RESID 141 (L): N 119.240 119.240 121.560 -2.320 RESID 141 (L): HA 4.029 4.029 4.039 -0.010 RESID 141 (L): C 179.120 179.120 178.132 0.988 RESID 141 (L): CA 58.958 58.958 57.779 1.179 RESID 141 (L): CB 41.783 41.783 41.344 0.439 RESID 141 (L): H 8.920 8.920 8.303 0.617 RESID 142 (A): N 121.973 121.973 121.049 0.924 RESID 142 (A): HA 4.190 4.190 4.003 0.187 RESID 142 (A): C 180.545 180.545 179.698 0.847 RESID 142 (A): CA 56.403 56.403 54.865 1.538 RESID 142 (A): CB 18.985 18.985 18.223 0.762 RESID 142 (A): H 7.927 7.927 7.657 0.270 RESID 143 (L): N 120.856 120.856 120.276 0.580 RESID 143 (L): HA 3.970 3.970 4.013 -0.043 RESID 143 (L): C 178.453 178.453 178.508 -0.055 RESID 143 (L): CA 59.113 59.113 57.453 1.660 RESID 143 (L): CB 43.463 43.463 42.176 1.286 RESID 143 (L): H 7.592 7.592 7.842 -0.250 RESID 144 (L): N 122.265 122.265 118.920 3.345 RESID 144 (L): HA 3.045 3.045 3.241 -0.196 RESID 144 (L): C 177.353 177.353 178.105 -0.752 RESID 144 (L): CA 59.832 59.832 58.011 1.821 RESID 144 (L): CB 41.243 41.243 41.399 -0.156 RESID 144 (L): H 7.753 7.753 7.941 -0.188 RESID 145 (Q): N 118.220 118.220 115.540 2.680 RESID 145 (Q): HA 3.776 3.776 3.883 -0.107 RESID 145 (Q): C 177.136 177.136 178.671 -1.535 RESID 145 (Q): CA 61.019 61.019 58.249 2.770 RESID 145 (Q): CB 29.422 29.422 27.679 1.743 RESID 145 (Q): H 8.016 8.016 7.599 0.417 RESID 146 (E): N 119.018 119.018 119.867 -0.849 RESID 146 (E): HA 4.002 4.002 4.114 -0.112 RESID 146 (E): C 180.779 180.779 179.090 1.689 RESID 146 (E): CA 60.849 60.849 58.910 1.940 RESID 146 (E): CB 31.421 31.421 29.167 2.254 RESID 146 (E): H 8.170 8.170 7.563 0.607 RESID 147 (Q): N 120.239 120.239 118.977 1.262 RESID 147 (Q): HA 3.983 3.983 4.130 -0.147 RESID 147 (Q): C 177.859 177.859 178.224 -0.365 RESID 147 (Q): CA 60.919 60.919 58.561 2.358 RESID 147 (Q): CB 29.849 29.849 28.385 1.464 RESID 147 (Q): H 8.608 8.608 7.726 0.882 RESID 148 (W): N 121.895 121.895 119.429 2.466 RESID 148 (W): HA 3.992 3.992 4.346 -0.354 RESID 148 (W): C 181.352 181.352 176.723 4.629 RESID 148 (W): CA 61.600 61.600 59.735 1.865 RESID 148 (W): CB 29.397 29.397 29.376 0.021 RESID 148 (W): H 8.881 8.881 7.877 1.004 RESID 149 (A): N 123.550 123.550 121.811 1.739 RESID 149 (A): HA 4.339 4.339 4.145 0.194 RESID 149 (A): C 179.414 179.414 178.834 0.580 RESID 149 (A): CA 56.420 56.420 54.683 1.737 RESID 149 (A): CB 19.553 19.553 18.570 0.983 RESID 149 (A): H 9.342 9.342 7.226 2.116 RESID 150 (G): N 128.876 128.876 105.574 23.302 RESID 150 (G): C 174.719 174.719 175.183 -0.464 RESID 150 (G): CA 46.410 46.410 45.698 0.712 RESID 150 (G): H 7.961 7.961 7.600 0.361 RESID 151 (G): N 107.927 107.927 107.391 0.536 RESID 151 (G): C 175.708 175.708 175.418 0.290 RESID 151 (G): CA 48.024 48.024 44.751 3.273 RESID 151 (G): H 7.792 7.792 8.468 -0.676 RESID 152 (K): N 116.887 116.887 120.191 -3.304 RESID 152 (K): HA 4.340 4.340 4.039 0.301 RESID 152 (K): C 176.210 176.210 177.050 -0.840 RESID 152 (K): CA 57.042 57.042 57.882 -0.840 RESID 152 (K): CB 34.144 34.144 32.427 1.717 RESID 152 (K): H 8.222 8.222 8.278 -0.056 RESID 153 (L): N 119.060 119.060 119.808 -0.748 RESID 153 (L): HA 4.848 4.848 4.432 0.416 RESID 153 (L): C 176.180 176.180 175.831 0.349 RESID 153 (L): CA 54.428 54.428 53.922 0.506 RESID 153 (L): CB 44.858 44.858 42.812 2.046 RESID 153 (L): H 8.009 8.009 7.916 0.093 RESID 154 (S): N 121.240 121.240 116.312 4.928 RESID 154 (S): HA 4.287 4.287 4.460 -0.173 RESID 154 (S): C 174.777 174.777 176.454 -1.677 RESID 154 (S): CA 59.173 59.173 56.241 2.932 RESID 154 (S): CB 66.026 66.026 64.353 1.673 RESID 154 (S): H 9.663 9.663 8.164 1.499 RESID 155 (I): N 120.889 120.889 123.467 -2.578 RESID 155 (I): HA 3.650 3.650 3.760 -0.110 RESID 155 (I): C 174.817 174.817 175.867 -1.050 RESID 155 (I): CA 68.001 68.001 66.385 1.617 RESID 155 (I): CB 37.115 37.115 35.818 1.297 RESID 155 (I): H 8.744 8.744 8.670 0.074 RESID 156 (P): HA 4.222 4.222 4.174 0.048 RESID 156 (P): C 179.249 179.249 178.888 0.361 RESID 156 (P): CA 67.321 67.321 66.315 1.006 RESID 156 (P): CB 32.698 32.698 30.808 1.890 RESID 157 (V): N 116.081 116.081 118.949 -2.868 RESID 157 (V): HA 3.246 3.246 3.653 -0.407 RESID 157 (V): C 177.458 177.458 178.038 -0.580 RESID 157 (V): CA 67.830 67.830 66.727 1.103 RESID 157 (V): CB 32.736 32.736 31.442 1.294 RESID 157 (V): H 6.543 6.543 7.540 -0.997 RESID 158 (K): N 119.683 119.683 119.698 -0.015 RESID 158 (K): HA 3.346 3.346 3.374 -0.028 RESID 158 (K): C 179.120 179.120 179.004 0.116 RESID 158 (K): CA 62.091 62.091 59.437 2.654 RESID 158 (K): CB 33.906 33.906 31.440 2.466 RESID 158 (K): H 7.678 7.678 7.380 0.298 RESID 159 (K): N 117.028 117.028 119.504 -2.476 RESID 159 (K): HA 3.994 3.994 4.052 -0.058 RESID 159 (K): C 180.318 180.318 179.154 1.164 RESID 159 (K): CA 61.186 61.186 58.797 2.389 RESID 159 (K): CB 34.228 34.228 32.276 1.952 RESID 159 (K): H 8.481 8.481 8.260 0.221 RESID 160 (R): N 118.837 118.837 119.706 -0.869 RESID 160 (R): HA 4.111 4.111 4.102 0.009 RESID 160 (R): C 178.789 178.789 179.131 -0.342 RESID 160 (R): CA 60.886 60.886 58.546 2.340 RESID 160 (R): CB 31.761 31.761 29.840 1.921 RESID 160 (R): H 8.112 8.112 8.205 -0.093 RESID 161 (M): N 118.107 118.107 117.580 0.527 RESID 161 (M): HA 4.886 4.886 4.429 0.457 RESID 161 (M): C 178.599 178.599 177.427 1.172 RESID 161 (M): CA 56.947 56.947 57.006 -0.059 RESID 161 (M): CB 30.642 30.642 32.414 -1.772 RESID 161 (M): H 8.642 8.642 8.337 0.305 RESID 162 (A): N 122.349 122.349 122.195 0.154 RESID 162 (A): HA 4.182 4.182 4.212 -0.030 RESID 162 (A): C 180.324 180.324 179.246 1.078 RESID 162 (A): CA 56.796 56.796 54.837 1.959 RESID 162 (A): CB 18.756 18.756 18.431 0.325 RESID 162 (A): H 8.058 8.058 7.765 0.293 RESID 163 (L): N 119.486 119.486 119.131 0.355 RESID 163 (L): HA 4.197 4.197 4.147 0.050 RESID 163 (L): C 178.571 178.571 178.273 0.298 RESID 163 (L): CA 59.049 59.049 57.106 1.943 RESID 163 (L): CB 42.902 42.902 41.914 0.988 RESID 163 (L): H 7.491 7.491 7.476 0.015 RESID 164 (L): N 122.488 122.488 121.170 1.318 RESID 164 (L): HA 3.829 3.829 4.035 -0.206 RESID 164 (L): C 179.708 179.708 178.221 1.487 RESID 164 (L): CA 62.588 62.588 58.398 4.191 RESID 164 (L): CB 43.391 43.391 41.885 1.506 RESID 164 (L): H 8.752 8.752 7.343 1.409 RESID 165 (V): N 115.510 115.510 116.863 -1.353 RESID 165 (V): HA 3.746 3.746 3.650 0.096 RESID 165 (V): C 178.030 178.030 178.313 -0.283 RESID 165 (V): CA 68.299 68.299 66.125 2.174 RESID 165 (V): CB 32.984 32.984 31.088 1.896 RESID 165 (V): H 8.359 8.359 7.319 1.040 RESID 166 (Q): N 123.522 123.522 117.492 6.030 RESID 166 (Q): HA 4.123 4.123 3.979 0.144 RESID 166 (Q): C 179.298 179.298 178.164 1.134 RESID 166 (Q): CA 60.447 60.447 58.701 1.746 RESID 166 (Q): CB 29.702 29.702 28.203 1.499 RESID 166 (Q): H 7.814 7.814 7.530 0.284 RESID 167 (E): N 119.540 119.540 118.072 1.468 RESID 167 (E): HA 4.568 4.568 4.186 0.382 RESID 167 (E): C 179.546 179.546 178.700 0.846 RESID 167 (E): CA 59.592 59.592 57.639 1.953 RESID 167 (E): CB 29.745 29.745 29.104 0.641 RESID 167 (E): H 8.235 8.235 7.717 0.518 RESID 168 (L): N 120.668 120.668 119.152 1.516 RESID 168 (L): HA 3.742 3.742 4.181 -0.439 RESID 168 (L): C 180.824 180.824 178.056 2.768 RESID 168 (L): CA 59.810 59.810 56.918 2.892 RESID 168 (L): CB 44.339 44.339 42.118 2.221 RESID 168 (L): H 8.606 8.606 8.083 0.523 RESID 169 (S): N 116.809 116.809 112.593 4.216 RESID 169 (S): HA 4.171 4.171 4.384 -0.213 RESID 169 (S): C 174.826 174.826 174.537 0.289 RESID 169 (S): CA 62.924 62.924 59.316 3.608 RESID 169 (S): CB 64.451 64.451 63.675 0.776 RESID 169 (S): H 8.771 8.771 7.725 1.046 RESID 170 (S): N 114.550 114.550 115.297 -0.747 RESID 170 (S): HA 4.217 4.217 4.368 -0.151 RESID 170 (S): C 172.334 172.334 172.514 -0.180 RESID 170 (S): CA 59.713 59.713 57.119 2.594 RESID 170 (S): CB 64.736 64.736 64.918 -0.182 RESID 170 (S): H 7.235 7.235 7.176 0.059 RESID 171 (H): N 113.323 113.323 117.792 -4.469 RESID 171 (H): HA 2.083 2.083 3.624 -1.541 RESID 171 (H): C 173.019 173.019 175.125 -2.106 RESID 171 (H): CA 56.195 56.195 55.490 0.705 RESID 171 (H): CB 27.171 27.171 29.021 -1.850 RESID 171 (H): H 7.478 7.478 8.430 -0.952 RESID 172 (R): N 120.421 120.421 121.143 -0.722 RESID 172 (R): HA 4.190 4.190 4.250 -0.060 RESID 172 (R): C 176.406 176.406 175.659 0.747 RESID 172 (R): CA 56.224 56.224 54.597 1.627 RESID 172 (R): CB 28.760 28.760 28.177 0.583 RESID 172 (R): H 7.778 7.778 7.373 0.405 RESID 173 (W): N 119.398 119.398 120.810 -1.412 RESID 173 (W): HA 4.077 4.077 4.304 -0.227 RESID 173 (W): C 178.610 178.610 177.782 0.828 RESID 173 (W): CA 59.805 59.805 60.229 -0.424 RESID 173 (W): CB 31.826 31.826 29.430 2.397 RESID 173 (W): H 6.458 6.458 7.379 -0.921 RESID 174 (D): N 116.076 116.076 119.018 -2.942 RESID 174 (D): HA 4.395 4.395 4.440 -0.045 RESID 174 (D): C 178.097 178.097 177.970 0.127 RESID 174 (D): CA 58.603 58.603 57.447 1.156 RESID 174 (D): CB 41.348 41.348 40.444 0.904 RESID 174 (D): H 8.632 8.632 8.680 -0.048 RESID 175 (A): N 123.837 123.837 121.720 2.117 RESID 175 (A): HA 4.225 4.225 4.310 -0.085 RESID 175 (A): C 181.054 181.054 178.528 2.526 RESID 175 (A): CA 56.230 56.230 53.929 2.300 RESID 175 (A): CB 19.422 19.422 18.286 1.136 RESID 175 (A): H 7.813 7.813 7.999 -0.186 RESID 176 (A): N 120.251 120.251 118.716 1.535 RESID 176 (A): HA 4.084 4.084 4.198 -0.114 RESID 176 (A): C 179.002 179.002 177.442 1.560 RESID 176 (A): CA 56.892 56.892 54.186 2.706 RESID 176 (A): CB 19.135 19.135 18.918 0.217 RESID 176 (A): H 8.160 8.160 7.763 0.397 RESID 177 (D): N 118.563 118.563 117.405 1.158 RESID 177 (D): HA 4.623 4.623 4.289 0.334 RESID 177 (D): C 178.875 178.875 177.392 1.483 RESID 177 (D): CA 58.921 58.921 56.585 2.336 RESID 177 (D): CB 43.043 43.043 41.614 1.429 RESID 177 (D): H 8.698 8.698 7.612 1.086 RESID 178 (D): N 119.854 119.854 121.059 -1.205 RESID 178 (D): HA 4.361 4.361 4.402 -0.041 RESID 178 (D): C 179.303 179.303 178.461 0.842 RESID 178 (D): CA 59.077 59.077 57.440 1.637 RESID 178 (D): CB 42.178 42.178 40.879 1.299 RESID 178 (D): H 8.549 8.549 7.671 0.878 RESID 179 (I): N 121.160 121.160 116.494 4.666 RESID 179 (I): HA 3.811 3.811 3.889 -0.078 RESID 179 (I): C 176.483 176.483 177.455 -0.972 RESID 179 (I): CA 66.453 66.453 64.401 2.052 RESID 179 (I): CB 39.172 39.172 36.691 2.481 RESID 179 (I): H 7.785 7.785 7.615 0.170 RESID 180 (H): N 123.662 123.662 120.971 2.691 RESID 180 (H): HA 4.296 4.296 4.302 -0.006 RESID 180 (H): C 176.309 176.309 177.622 -1.313 RESID 180 (H): CA 61.684 61.684 60.312 1.372 RESID 180 (H): CB 29.366 29.366 29.909 -0.543 RESID 180 (H): H 8.159 8.159 7.683 0.476 RESID 181 (R): N 120.178 120.178 118.659 1.519 RESID 181 (R): HA 3.278 3.278 4.053 -0.775 RESID 181 (R): C 179.106 179.106 178.627 0.479 RESID 181 (R): CA 61.203 61.203 59.389 1.814 RESID 181 (R): CB 31.293 31.293 29.516 1.777 RESID 181 (R): H 8.069 8.069 8.169 -0.100 RESID 182 (S): N 114.683 114.683 114.554 0.129 RESID 182 (S): HA 4.251 4.251 4.313 -0.062 RESID 182 (S): C 176.845 176.845 176.010 0.835 RESID 182 (S): CA 62.484 62.484 60.734 1.750 RESID 182 (S): CB 64.001 64.001 63.224 0.777 RESID 182 (S): H 7.932 7.932 7.987 -0.055 RESID 183 (L): N 123.930 123.930 121.189 2.741 RESID 183 (L): HA 4.134 4.134 4.284 -0.150 RESID 183 (L): C 178.157 178.157 178.570 -0.413 RESID 183 (L): CA 59.734 59.734 57.185 2.549 RESID 183 (L): CB 44.324 44.324 42.237 2.087 RESID 183 (L): H 8.018 8.018 7.806 0.211 RESID 184 (M): N 115.741 115.741 116.517 -0.776 RESID 184 (M): HA 4.062 4.062 4.379 -0.317 RESID 184 (M): C 176.846 176.846 178.054 -1.208 RESID 184 (M): CA 57.300 57.300 57.395 -0.096 RESID 184 (M): CB 32.309 32.309 31.502 0.807 RESID 184 (M): H 7.595 7.595 8.657 -1.062 RESID 185 (V): N 116.853 116.853 116.221 0.632 RESID 185 (V): HA 3.841 3.841 3.966 -0.125 RESID 185 (V): C 178.329 178.329 176.984 1.345 RESID 185 (V): CA 66.402 66.402 64.456 1.946 RESID 185 (V): CB 33.923 33.923 31.837 2.086 RESID 185 (V): H 7.394 7.394 7.677 -0.283 RESID 186 (D): N 117.411 117.411 118.583 -1.172 RESID 186 (D): HA 4.424 4.424 4.572 -0.148 RESID 186 (D): C 177.211 177.211 176.307 0.904 RESID 186 (D): CA 57.537 57.537 54.969 2.568 RESID 186 (D): CB 43.841 43.841 42.900 0.941 RESID 186 (D): H 8.087 8.087 7.819 0.268 RESID 187 (H): N 117.650 117.650 118.133 -0.483 RESID 187 (H): HA 5.043 5.043 4.801 0.242 RESID 187 (H): C 176.373 176.373 174.585 1.788 RESID 187 (H): CA 56.476 56.476 55.093 1.383 RESID 187 (H): CB 31.746 31.746 30.849 0.898 RESID 187 (H): H 8.053 8.053 8.342 -0.289 RESID 188 (V): N 120.582 120.582 122.776 -2.194 RESID 188 (V): HA 3.841 3.841 4.151 -0.310 RESID 188 (V): C 176.611 176.611 175.525 1.086 RESID 188 (V): CA 67.293 67.293 63.109 4.184 RESID 188 (V): CB 32.759 32.759 32.203 0.556 RESID 188 (V): H 7.223 7.223 8.318 -1.095 RESID 189 (T): N 113.382 113.382 106.907 6.475 RESID 189 (T): HA 4.160 4.160 4.676 -0.516 RESID 189 (T): C 176.737 176.737 174.073 2.664 RESID 189 (T): CA 66.508 66.508 61.519 4.989 RESID 189 (T): CB 69.823 69.823 68.334 1.489 RESID 189 (T): H 7.942 7.942 7.716 0.226 RESID 190 (E): N 119.757 119.757 121.621 -1.864 RESID 190 (E): HA 4.505 4.505 4.504 0.001 RESID 190 (E): C 178.280 178.280 176.408 1.872 RESID 190 (E): CA 59.759 59.759 56.875 2.884 RESID 190 (E): CB 33.698 33.698 31.807 1.891 RESID 190 (E): H 7.844 7.844 8.050 -0.206 RESID 191 (V): N 130.934 130.934 116.583 14.351 RESID 191 (V): HA 4.102 4.102 3.945 0.157 RESID 191 (V): C 177.623 177.623 175.174 2.449 RESID 191 (V): CA 60.981 60.981 62.067 -1.086 RESID 191 (V): CB 33.643 33.643 31.651 1.992 RESID 191 (V): H 7.251 7.251 7.722 -0.471 RESID 192 (S): N 116.247 116.247 114.855 1.392 RESID 192 (S): HA 3.912 3.912 4.244 -0.332 RESID 192 (S): C 176.209 176.209 174.847 1.362 RESID 192 (S): CA 64.177 64.177 59.394 4.783 RESID 192 (S): H 7.732 7.732 8.020 -0.288 RESID 193 (Q): N 118.123 118.123 121.315 -3.192 RESID 193 (Q): HA 4.218 4.218 4.339 -0.121 RESID 193 (Q): C 176.668 176.668 177.171 -0.503 RESID 193 (Q): CA 60.004 60.004 57.786 2.218 RESID 193 (Q): CB 30.771 30.771 28.898 1.873 RESID 193 (Q): H 8.595 8.595 7.816 0.779 RESID 194 (W): N 111.239 111.239 119.057 -7.818 RESID 194 (W): HA 5.083 5.083 4.736 0.347 RESID 194 (W): C 179.192 179.192 177.148 2.044 RESID 194 (W): CA 56.589 56.589 57.839 -1.250 RESID 194 (W): CB 33.542 33.542 28.463 5.079 RESID 194 (W): H 6.891 6.891 7.978 -1.087 RESID 195 (M): N 125.135 125.135 119.437 5.698 RESID 195 (M): HA 4.435 4.435 4.066 0.369 RESID 195 (M): C 177.344 177.344 177.747 -0.403 RESID 195 (M): CA 59.666 59.666 58.215 1.451 RESID 195 (M): CB 31.535 31.535 31.097 0.438 RESID 195 (M): H 8.255 8.255 7.315 0.940 RESID 196 (V): N 117.564 117.564 119.167 -1.603 RESID 196 (V): HA 3.845 3.845 3.752 0.093 RESID 196 (V): C 177.994 177.994 177.553 0.441 RESID 196 (V): CA 66.868 66.868 65.335 1.533 RESID 196 (V): CB 33.021 33.021 31.542 1.479 RESID 196 (V): H 8.116 8.116 7.548 0.568 RESID 197 (G): N 131.356 131.356 107.593 23.763 RESID 197 (G): C 173.921 173.921 175.980 -2.059 RESID 197 (G): CA 48.221 48.221 47.260 0.962 RESID 197 (G): H 7.731 7.731 7.814 -0.083 RESID 198 (V): N 122.081 122.081 122.778 -0.697 RESID 198 (V): HA 3.575 3.575 3.745 -0.170 RESID 198 (V): C 176.638 176.638 177.661 -1.023 RESID 198 (V): CA 67.989 67.989 66.367 1.622 RESID 198 (V): CB 33.056 33.056 31.733 1.323 RESID 198 (V): H 7.215 7.215 7.628 -0.413 RESID 199 (K): N 119.054 119.054 120.304 -1.250 RESID 199 (K): HA 3.401 3.401 3.877 -0.476 RESID 199 (K): C 178.762 178.762 178.220 0.542 RESID 199 (K): CA 61.034 61.034 58.913 2.121 RESID 199 (K): CB 33.437 33.437 32.021 1.416 RESID 199 (K): H 8.372 8.372 8.124 0.248 RESID 200 (R): N 117.982 117.982 119.508 -1.526 RESID 200 (R): HA 4.189 4.189 4.007 0.182 RESID 200 (R): C 177.288 177.288 178.302 -1.014 RESID 200 (R): CA 58.651 58.651 59.353 -0.702 RESID 200 (R): CB 31.182 31.182 29.840 1.343 RESID 200 (R): H 7.690 7.690 7.569 0.121 RESID 201 (L): N 120.496 120.496 120.952 -0.456 RESID 201 (L): HA 3.970 3.970 4.013 -0.043 RESID 201 (L): C 177.943 177.943 178.577 -0.634 RESID 201 (L): CA 59.517 59.517 57.996 1.521 RESID 201 (L): CB 43.866 43.866 41.724 2.142 RESID 201 (L): H 8.033 8.033 7.616 0.417 RESID 202 (I): N 117.561 117.561 119.179 -1.618 RESID 202 (I): HA 3.381 3.381 3.440 -0.059 RESID 202 (I): C 176.655 176.655 177.621 -0.966 RESID 202 (I): CA 67.813 67.813 64.547 3.266 RESID 202 (I): CB 40.107 40.107 37.104 3.003 RESID 202 (I): H 8.032 8.032 7.475 0.557 RESID 203 (A): N 119.489 119.489 122.325 -2.836 RESID 203 (A): HA 3.876 3.876 3.947 -0.071 RESID 203 (A): C 181.084 181.084 179.643 1.441 RESID 203 (A): CA 56.508 56.508 55.460 1.048 RESID 203 (A): CB 19.706 19.706 18.061 1.645 RESID 203 (A): H 7.226 7.226 8.243 -1.017 RESID 204 (E): N 118.609 118.609 116.997 1.612 RESID 204 (E): HA 3.971 3.971 4.084 -0.113 RESID 204 (E): C 179.562 179.562 179.717 -0.155 RESID 204 (E): CA 59.757 59.757 58.268 1.489 RESID 204 (E): CB 31.102 31.102 29.234 1.868 RESID 204 (E): H 8.791 8.791 7.929 0.862 RESID 205 (K): N 121.131 121.131 120.219 0.912 RESID 205 (K): HA 3.808 3.808 3.766 0.042 RESID 205 (K): C 178.200 178.200 178.883 -0.683 RESID 205 (K): CA 59.495 59.495 58.334 1.161 RESID 205 (K): CB 31.510 31.510 31.436 0.074 RESID 205 (K): H 8.476 8.476 7.948 0.528 RESID 206 (R): N 119.385 119.385 118.085 1.300 RESID 206 (R): HA 2.347 2.347 4.370 -2.023 RESID 206 (R): C 178.458 178.458 178.604 -0.146 RESID 206 (R): CA 60.100 60.100 58.969 1.131 RESID 206 (R): CB 31.317 31.317 30.104 1.213 RESID 206 (R): H 7.856 7.856 8.150 -0.294 RESID 207 (S): N 113.946 113.946 113.866 0.080 RESID 207 (S): HA 4.142 4.142 4.447 -0.305 RESID 207 (S): C 176.074 176.074 175.894 0.180 RESID 207 (S): CA 62.047 62.047 60.138 1.909 RESID 207 (S): CB 64.679 64.679 63.302 1.377 RESID 207 (S): H 7.454 7.454 7.769 -0.315 RESID 208 (L): N 122.148 122.148 122.737 -0.589 RESID 208 (L): HA 3.798 3.798 4.035 -0.237 RESID 208 (L): C 177.749 177.749 177.012 0.737 RESID 208 (L): CA 58.072 58.072 56.798 1.274 RESID 208 (L): CB 43.456 43.456 41.667 1.789 RESID 208 (L): H 7.551 7.551 7.441 0.110 RESID 209 (F): N 118.533 118.533 116.443 2.090 RESID 209 (F): HA 4.463 4.463 4.205 0.258 RESID 209 (F): C 176.401 176.401 177.346 -0.945 RESID 209 (F): CA 60.448 60.448 60.449 -0.001 RESID 209 (F): CB 41.175 41.175 38.975 2.200 RESID 209 (F): H 7.777 7.777 7.597 0.180 RESID 210 (S): N 115.725 115.725 113.292 2.433 RESID 210 (S): HA 4.416 4.416 4.372 0.044 RESID 210 (S): C 175.089 175.089 174.528 0.561 RESID 210 (S): CA 60.629 60.629 59.607 1.022 RESID 210 (S): CB 65.265 65.265 63.340 1.925 RESID 210 (S): H 7.880 7.880 7.764 0.116 RESID 211 (E): N 122.913 122.913 122.185 0.728 RESID 211 (E): HA 4.246 4.246 4.357 -0.111 RESID 211 (E): C 177.126 177.126 176.946 0.180 RESID 211 (E): CA 58.603 58.603 55.479 3.124 RESID 211 (E): CB 31.587 31.587 27.637 3.950 RESID 211 (E): H 8.313 8.313 7.706 0.607 RESID 212 (E): N 120.869 120.869 123.612 -2.743 RESID 212 (E): HA 4.237 4.237 4.188 0.049 RESID 212 (E): C 177.072 177.072 176.993 0.079 RESID 212 (E): CA 58.682 58.682 58.634 0.048 RESID 212 (E): CB 31.542 31.542 29.480 2.062 RESID 212 (E): H 8.255 8.255 8.213 0.042 RESID 213 (A): N 124.270 124.270 122.174 2.096 RESID 213 (A): HA 4.226 4.226 4.447 -0.221 RESID 213 (A): C 178.127 178.127 176.851 1.276 RESID 213 (A): CA 54.430 54.430 50.973 3.457 RESID 213 (A): CB 20.229 20.229 18.500 1.729 RESID 213 (A): H 8.179 8.179 8.226 -0.047 RESID 214 (A): N 122.462 122.462 123.315 -0.853 RESID 214 (A): HA 4.312 4.312 4.294 0.018 RESID 214 (A): C 178.006 178.006 176.614 1.392 RESID 214 (A): CA 54.214 54.214 51.907 2.307 RESID 214 (A): CB 20.391 20.391 17.440 2.951 RESID 214 (A): H 8.111 8.111 7.613 0.498 RESID 215 (N): N 117.716 117.716 123.100 -5.384 RESID 215 (N): HA 4.660 4.660 4.870 -0.210 RESID 215 (N): C 175.710 175.710 174.694 1.016 RESID 215 (N): CA 54.819 54.819 53.263 1.556 RESID 215 (N): CB 40.395 40.395 38.615 1.780 RESID 215 (N): H 8.249 8.249 8.014 0.235 RESID 216 (E): N 121.563 121.563 119.711 1.852 RESID 216 (E): HA 4.244 4.244 4.115 0.129 RESID 216 (E): C 176.856 176.856 177.340 -0.484 RESID 216 (E): CA 58.160 58.160 58.636 -0.476 RESID 216 (E): CB 31.800 31.800 29.853 1.947 RESID 216 (E): H 8.306 8.306 8.195 0.111 RESID 217 (E): N 121.915 121.915 118.733 3.182 RESID 217 (E): HA 4.233 4.233 4.196 0.037 RESID 217 (E): C 177.015 177.015 176.093 0.922 RESID 217 (E): CA 58.421 58.421 57.428 0.993 RESID 217 (E): CB 31.490 31.490 29.615 1.875 RESID 217 (E): H 8.368 8.368 8.380 -0.012 RESID 218 (K): N 122.104 122.104 121.616 0.488 RESID 218 (K): HA 4.330 4.330 4.206 0.124 RESID 218 (K): C 177.018 177.018 175.870 1.148 RESID 218 (K): CA 57.988 57.988 56.479 1.509 RESID 218 (K): CB 34.350 34.350 31.634 2.716 RESID 218 (K): H 8.280 8.280 8.148 0.132 RESID 219 (S): N 116.631 116.631 120.059 -3.428 RESID 219 (S): HA 4.406 4.406 4.689 -0.283 RESID 219 (S): C 174.738 174.738 173.263 1.475 RESID 219 (S): CA 60.021 60.021 56.904 3.117 RESID 219 (S): CB 65.267 65.267 65.308 -0.042 RESID 219 (S): H 8.283 8.283 7.777 0.506 RESID 220 (A): N 125.911 125.911 123.819 2.092 RESID 220 (A): HA 4.324 4.324 4.566 -0.242 RESID 220 (A): C 177.791 177.791 176.662 1.129 RESID 220 (A): CA 54.145 54.145 52.138 2.007 RESID 220 (A): CB 20.591 20.591 19.599 0.992 RESID 220 (A): H 8.302 8.302 8.488 -0.186 RESID 221 (A): N 122.782 122.782 126.616 -3.834 RESID 221 (A): HA 4.309 4.309 4.526 -0.217 RESID 221 (A): C 178.245 178.245 177.239 1.006 RESID 221 (A): CA 54.262 54.262 52.559 1.704 RESID 221 (A): CB 20.620 20.620 17.977 2.643 RESID 221 (A): H 8.210 8.210 8.690 -0.480 RESID 222 (T): N 112.645 112.645 115.808 -3.163 RESID 222 (T): HA 3.899 3.899 4.361 -0.462 RESID 222 (T): C 174.483 174.483 174.391 0.092 RESID 222 (T): CA 63.151 63.151 61.506 1.645 RESID 222 (T): CB 71.228 71.228 69.036 2.192 RESID 222 (T): H 7.998 7.998 8.021 -0.023 RESID 223 (A): N 125.917 125.917 123.196 2.721 RESID 223 (A): HA 3.891 3.891 4.027 -0.136 RESID 223 (A): C 177.895 177.895 176.360 1.535 RESID 223 (A): CA 53.927 53.927 52.927 1.000 RESID 223 (A): CB 20.693 20.693 17.642 3.051 RESID 223 (A): H 8.181 8.181 7.952 0.229 RESID 224 (E): N 119.990 119.990 119.445 0.545 RESID 224 (E): HA 4.251 4.251 4.509 -0.258 RESID 224 (E): C 176.798 176.798 175.655 1.143 RESID 224 (E): CA 57.788 57.788 57.085 0.703 RESID 224 (E): CB 31.642 31.642 31.527 0.115 RESID 224 (E): H 8.310 8.310 8.539 -0.229 RESID 225 (K): N 122.724 122.724 120.741 1.983 RESID 225 (K): HA 4.335 4.335 4.580 -0.245 RESID 225 (K): C 175.295 175.295 175.340 -0.045 RESID 225 (K): CA 57.750 57.750 55.528 2.222 RESID 225 (K): CB 34.542 34.542 31.903 2.639 RESID 225 (K): H 8.305 8.305 8.588 -0.283 RESID 226 (N): N 125.816 125.816 117.949 7.867 RESID 226 (N): HA 4.344 4.344 4.822 -0.478 RESID 226 (N): C 179.528 179.528 174.858 4.670 RESID 226 (N): CA 55.994 55.994 53.173 2.821 RESID 226 (N): CB 41.905 41.905 39.017 2.888 RESID 226 (N): H 8.062 8.062 8.372 -0.310 RESID 228 (T): HA 4.276 4.276 3.868 0.408 RESID 228 (T): C 174.370 174.370 174.112 0.258 RESID 228 (T): CA 63.277 63.277 64.777 -1.500 RESID 228 (T): CB 71.182 71.182 68.335 2.847 RESID 229 (I): N 126.027 126.027 121.743 4.284 RESID 229 (I): HA 4.452 4.452 4.401 0.051 RESID 229 (I): C 178.025 178.025 173.366 4.659 RESID 229 (I): CA 60.050 60.050 58.087 1.963 RESID 229 (I): CB 40.141 40.141 40.457 -0.316 RESID 229 (I): H 8.511 8.511 7.672 0.839 RESID 230 (P): HA 4.374 4.374 4.635 -0.261 RESID 230 (P): C 177.348 177.348 177.492 -0.144 RESID 230 (P): CA 65.121 65.121 62.731 2.390 RESID 230 (P): CB 33.446 33.446 32.110 1.336 RESID 231 (G): N 109.510 109.510 110.540 -1.030 RESID 231 (G): C 174.036 174.036 173.766 0.270 RESID 231 (G): CA 46.704 46.704 45.395 1.309 RESID 231 (G): H 8.449 8.449 8.476 -0.027 RESID 232 (F): N 120.159 120.159 125.076 -4.917 RESID 232 (F): HA 4.549 4.549 4.722 -0.173 RESID 232 (F): C 175.554 175.554 174.494 1.060 RESID 232 (F): CA 59.382 59.382 56.588 2.794 RESID 232 (F): CB 41.332 41.332 40.352 0.980 RESID 232 (F): H 8.027 8.027 7.723 0.304 RESID 233 (Q): N 122.826 122.826 122.992 -0.166 RESID 233 (Q): C 175.121 175.121 175.557 -0.436 RESID 233 (Q): CA 56.979 56.979 55.742 1.237 RESID 233 (Q): CB 31.049 31.049 28.698 2.351 RESID 233 (Q): H 8.244 8.244 8.820 -0.576 RESID 234 (Q): N 122.191 122.191 125.560 -3.369 RESID 234 (Q): HA 4.241 4.241 4.350 -0.109 RESID 234 (Q): C 175.406 175.406 176.494 -1.088 RESID 234 (Q): CA 57.204 57.204 56.835 0.369 RESID 234 (Q): CB 31.589 31.589 29.243 2.346 RESID 234 (Q): H 8.302 8.302 9.001 -0.699 RESID 235 (A): N 126.651 126.651 121.668 4.983 RESID 235 (A): HA 4.369 4.369 4.553 -0.184 RESID 235 (A): C 176.730 176.730 176.937 -0.207 RESID 235 (A): CA 53.867 53.867 52.247 1.620 RESID 235 (A): CB 20.976 20.976 19.020 1.956 RESID 235 (A): H 8.419 8.419 8.462 -0.043 N HA C CA CB H RESID 108 (E): 3.854 0.091 -0.540 0.800 1.996 0.044 RESID 109 (A): 1.079 -0.282 0.699 2.318 1.035 0.784 RESID 110 (V): -5.396 -0.008 -0.433 0.319 2.099 -0.291 RESID 111 (M): 0.062 -1.171 1.137 3.470 2.956 -0.076 RESID 112 (E): -3.051 -0.131 -0.783 2.367 1.632 0.896 RESID 113 (D): -1.266 -0.048 -0.942 1.014 1.267 -0.457 RESID 114 (V): 0.975 0.139 -1.443 0.395 2.059 -0.162 RESID 115 (L): -3.452 -0.082 0.886 -0.266 0.694 0.505 RESID 116 (R): -1.725 -0.146 0.519 1.642 0.483 0.234 RESID 117 (P): ----- 0.024 2.553 1.836 1.533 ----- RESID 118 (L): -3.234 -0.092 -1.020 1.872 1.107 -0.420 RESID 119 (E): 1.219 -0.045 1.662 1.797 2.037 0.245 RESID 120 (Q): -0.661 -0.335 -0.272 1.433 1.544 0.895 RESID 121 (A): -0.845 0.114 -0.360 1.443 0.358 0.284 RESID 122 (L): 0.561 -0.042 -0.715 2.707 1.673 0.332 RESID 123 (E): 1.836 -0.000 2.165 1.911 0.623 0.253 RESID 124 (D): -0.309 -0.280 -0.980 1.833 0.669 0.701 RESID 125 (C): -4.281 0.030 -0.526 0.400 0.093 -0.028 RESID 126 (R): 2.338 0.097 -0.205 3.284 0.991 -0.518 RESID 127 (G): 4.512 ----- -1.287 0.248 ----- 1.344 RESID 128 (H): -2.106 -0.046 0.210 3.232 2.976 -0.002 RESID 129 (T): 0.146 -0.425 -1.455 3.261 2.036 -0.231 RESID 130 (R): 5.913 -0.114 1.416 1.086 1.923 0.725 RESID 131 (K): ----- -0.419 1.928 7.095 2.423 ----- RESID 132 (Q): -0.902 0.232 2.591 3.367 2.903 1.476 RESID 133 (V): 4.263 0.118 1.578 1.545 2.750 -1.231 RESID 134 (C): -0.454 -0.355 0.357 3.978 1.521 -0.348 RESID 135 (D): -1.855 0.036 0.577 0.426 0.163 0.978 RESID 136 (D): 2.190 -0.009 -0.146 2.107 2.005 0.063 RESID 137 (I): -1.633 -0.167 0.170 3.302 1.092 1.018 RESID 138 (S): -0.910 -0.099 0.991 1.590 4.505 -0.122 RESID 139 (R): 0.321 -0.033 1.009 1.936 1.938 0.364 RESID 140 (R): -0.546 0.081 -0.120 2.655 1.896 0.224 RESID 141 (L): -2.320 -0.010 0.988 1.179 0.439 0.617 RESID 142 (A): 0.924 0.187 0.847 1.538 0.762 0.270 RESID 143 (L): 0.580 -0.043 -0.055 1.660 1.286 -0.250 RESID 144 (L): 3.345 -0.196 -0.752 1.821 -0.156 -0.188 RESID 145 (Q): 2.680 -0.107 -1.535 2.770 1.743 0.417 RESID 146 (E): -0.849 -0.112 1.689 1.940 2.254 0.607 RESID 147 (Q): 1.262 -0.147 -0.365 2.358 1.464 0.882 RESID 148 (W): 2.466 -0.354 4.629 1.865 0.021 1.004 RESID 149 (A): 1.739 0.194 0.580 1.737 0.983 2.116 RESID 150 (G): 23.302 ----- -0.464 0.712 ----- 0.361 RESID 151 (G): 0.536 ----- 0.290 3.273 ----- -0.676 RESID 152 (K): -3.304 0.301 -0.840 -0.840 1.717 -0.056 RESID 153 (L): -0.748 0.416 0.349 0.506 2.046 0.093 RESID 154 (S): 4.928 -0.173 -1.677 2.932 1.673 1.499 RESID 155 (I): -2.578 -0.110 -1.050 1.617 1.297 0.074 RESID 156 (P): ----- 0.048 0.361 1.006 1.890 ----- RESID 157 (V): -2.868 -0.407 -0.580 1.103 1.294 -0.997 RESID 158 (K): -0.015 -0.028 0.116 2.654 2.466 0.298 RESID 159 (K): -2.476 -0.058 1.164 2.389 1.952 0.221 RESID 160 (R): -0.869 0.009 -0.342 2.340 1.921 -0.093 RESID 161 (M): 0.527 0.457 1.172 -0.059 -1.772 0.305 RESID 162 (A): 0.154 -0.030 1.078 1.959 0.325 0.293 RESID 163 (L): 0.355 0.050 0.298 1.943 0.988 0.015 RESID 164 (L): 1.318 -0.206 1.487 4.191 1.506 1.409 RESID 165 (V): -1.353 0.096 -0.283 2.174 1.896 1.040 RESID 166 (Q): 6.030 0.144 1.134 1.746 1.499 0.284 RESID 167 (E): 1.468 0.382 0.846 1.953 0.641 0.518 RESID 168 (L): 1.516 -0.439 2.768 2.892 2.221 0.523 RESID 169 (S): 4.216 -0.213 0.289 3.608 0.776 1.046 RESID 170 (S): -0.747 -0.151 -0.180 2.594 -0.182 0.059 RESID 171 (H): -4.469 -1.541 -2.106 0.705 -1.850 -0.952 RESID 172 (R): -0.722 -0.060 0.747 1.627 0.583 0.405 RESID 173 (W): -1.412 -0.227 0.828 -0.424 2.397 -0.921 RESID 174 (D): -2.942 -0.045 0.127 1.156 0.904 -0.048 RESID 175 (A): 2.117 -0.085 2.526 2.300 1.136 -0.186 RESID 176 (A): 1.535 -0.114 1.560 2.706 0.217 0.397 RESID 177 (D): 1.158 0.334 1.483 2.336 1.429 1.086 RESID 178 (D): -1.205 -0.041 0.842 1.637 1.299 0.878 RESID 179 (I): 4.666 -0.078 -0.972 2.052 2.481 0.170 RESID 180 (H): 2.691 -0.006 -1.313 1.372 -0.543 0.476 RESID 181 (R): 1.519 -0.775 0.479 1.814 1.777 -0.100 RESID 182 (S): 0.129 -0.062 0.835 1.750 0.777 -0.055 RESID 183 (L): 2.741 -0.150 -0.413 2.549 2.087 0.211 RESID 184 (M): -0.776 -0.317 -1.208 -0.096 0.807 -1.062 RESID 185 (V): 0.632 -0.125 1.345 1.946 2.086 -0.283 RESID 186 (D): -1.172 -0.148 0.904 2.568 0.941 0.268 RESID 187 (H): -0.483 0.242 1.788 1.383 0.898 -0.289 RESID 188 (V): -2.194 -0.310 1.086 4.184 0.556 -1.095 RESID 189 (T): 6.475 -0.516 2.664 4.989 1.489 0.226 RESID 190 (E): -1.864 0.001 1.872 2.884 1.891 -0.206 RESID 191 (V): 14.351 0.157 2.449 -1.086 1.992 -0.471 RESID 192 (S): 1.392 -0.332 1.362 4.783 ----- -0.288 RESID 193 (Q): -3.192 -0.121 -0.503 2.218 1.873 0.779 RESID 194 (W): -7.818 0.347 2.044 -1.250 5.079 -1.087 RESID 195 (M): 5.698 0.369 -0.403 1.451 0.438 0.940 RESID 196 (V): -1.603 0.093 0.441 1.533 1.479 0.568 RESID 197 (G): 23.763 ----- -2.059 0.962 ----- -0.083 RESID 198 (V): -0.697 -0.170 -1.023 1.622 1.323 -0.413 RESID 199 (K): -1.250 -0.476 0.542 2.121 1.416 0.248 RESID 200 (R): -1.526 0.182 -1.014 -0.702 1.343 0.121 RESID 201 (L): -0.456 -0.043 -0.634 1.521 2.142 0.417 RESID 202 (I): -1.618 -0.059 -0.966 3.266 3.003 0.557 RESID 203 (A): -2.836 -0.071 1.441 1.048 1.645 -1.017 RESID 204 (E): 1.612 -0.113 -0.155 1.489 1.868 0.862 RESID 205 (K): 0.912 0.042 -0.683 1.161 0.074 0.528 RESID 206 (R): 1.300 -2.023 -0.146 1.131 1.213 -0.294 RESID 207 (S): 0.080 -0.305 0.180 1.909 1.377 -0.315 RESID 208 (L): -0.589 -0.237 0.737 1.274 1.789 0.110 RESID 209 (F): 2.090 0.258 -0.945 -0.001 2.200 0.180 RESID 210 (S): 2.433 0.044 0.561 1.022 1.925 0.116 RESID 211 (E): 0.728 -0.111 0.180 3.124 3.950 0.607 RESID 212 (E): -2.743 0.049 0.079 0.048 2.062 0.042 RESID 213 (A): 2.096 -0.221 1.276 3.457 1.729 -0.047 RESID 214 (A): -0.853 0.018 1.392 2.307 2.951 0.498 RESID 215 (N): -5.384 -0.210 1.016 1.556 1.780 0.235 RESID 216 (E): 1.852 0.129 -0.484 -0.476 1.947 0.111 RESID 217 (E): 3.182 0.037 0.922 0.993 1.875 -0.012 RESID 218 (K): 0.488 0.124 1.148 1.509 2.716 0.132 RESID 219 (S): -3.428 -0.283 1.475 3.117 -0.042 0.506 RESID 220 (A): 2.092 -0.242 1.129 2.007 0.992 -0.186 RESID 221 (A): -3.834 -0.217 1.006 1.704 2.643 -0.480 RESID 222 (T): -3.163 -0.462 0.092 1.645 2.192 -0.023 RESID 223 (A): 2.721 -0.136 1.535 1.000 3.051 0.229 RESID 224 (E): 0.545 -0.258 1.143 0.703 0.115 -0.229 RESID 225 (K): 1.983 -0.245 -0.045 2.222 2.639 -0.283 RESID 226 (N): 7.867 -0.478 4.670 2.821 2.888 -0.310 RESID 228 (T): ----- 0.408 0.258 -1.500 2.847 ----- RESID 229 (I): 4.284 0.051 4.659 1.963 -0.316 0.839 RESID 230 (P): ----- -0.261 -0.144 2.390 1.336 ----- RESID 231 (G): -1.030 ----- 0.270 1.309 ----- -0.027 RESID 232 (F): -4.917 -0.173 1.060 2.794 0.980 0.304 RESID 233 (Q): -0.166 ----- -0.436 1.237 2.351 -0.576 RESID 234 (Q): -3.369 -0.109 -1.088 0.369 2.346 -0.699 RESID 235 (A): 4.983 -0.184 -0.207 1.620 1.956 -0.043 DATA CS_STAT_INFO N RMS: 4.243 ppm Count: 122 Average Difference: -0.642 +/- 4.212 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 132 Average Difference: 0.092 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.319 ppm Count: 128 Average Difference: -0.441 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 2.190 ppm Count: 128 Average Difference: -1.789 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.836 ppm Count: 122 Average Difference: -1.521 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 122 Average Difference: -0.165 +/- 0.589 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.494 -0.015 RESID 107 (S): C 174.351 174.351 175.077 -0.726 RESID 107 (S): CA 59.866 59.866 59.370 0.496 RESID 107 (S): CB 65.266 65.266 63.971 1.295 RESID 108 (E): N 122.541 122.541 122.791 -0.250 RESID 108 (E): HA 4.347 4.347 4.397 -0.050 RESID 108 (E): C 175.869 175.869 175.133 0.736 RESID 108 (E): CA 57.652 57.652 54.781 2.871 RESID 108 (E): CB 31.700 31.700 29.134 2.566 RESID 108 (E): H 8.574 8.574 8.252 0.322 RESID 109 (A): N 125.664 125.664 128.002 -2.338 RESID 109 (A): HA 4.368 4.368 4.495 -0.127 RESID 109 (A): C 177.197 177.197 176.896 0.301 RESID 109 (A): CA 53.810 53.810 52.234 1.576 RESID 109 (A): CB 20.751 20.751 19.828 0.923 RESID 109 (A): H 8.410 8.410 7.888 0.522 RESID 110 (V): N 120.724 120.724 124.198 -3.474 RESID 110 (V): HA 4.335 4.335 4.214 0.121 RESID 110 (V): C 176.849 176.849 177.045 -0.196 RESID 110 (V): CA 62.790 62.790 62.169 0.621 RESID 110 (V): CB 34.768 34.768 32.907 1.861 RESID 110 (V): H 8.473 8.473 8.632 -0.159 RESID 111 (M): N 125.208 125.208 126.666 -1.458 RESID 111 (M): HA 2.226 2.226 3.069 -0.843 RESID 111 (M): C 178.030 178.030 177.507 0.523 RESID 111 (M): CA 60.974 60.974 59.090 1.884 RESID 111 (M): CB 34.197 34.197 32.260 1.937 RESID 111 (M): H 8.509 8.509 8.878 -0.369 RESID 112 (E): N 118.056 118.056 118.217 -0.161 RESID 112 (E): HA 3.732 3.732 3.902 -0.170 RESID 112 (E): C 177.388 177.388 178.493 -1.105 RESID 112 (E): CA 62.098 62.098 59.191 2.907 RESID 112 (E): CB 30.496 30.496 28.337 2.159 RESID 112 (E): H 9.397 9.397 8.811 0.586 RESID 113 (D): N 117.095 117.095 118.657 -1.562 RESID 113 (D): HA 4.385 4.385 4.422 -0.037 RESID 113 (D): C 176.742 176.742 177.388 -0.646 RESID 113 (D): CA 57.619 57.619 56.424 1.195 RESID 113 (D): CB 42.069 42.069 40.660 1.409 RESID 113 (D): H 7.231 7.231 8.068 -0.837 RESID 114 (V): N 118.549 118.549 117.615 0.934 RESID 114 (V): HA 3.963 3.963 3.795 0.168 RESID 114 (V): C 175.643 175.643 177.180 -1.537 RESID 114 (V): CA 65.371 65.371 65.049 0.322 RESID 114 (V): CB 33.922 33.922 31.700 2.222 RESID 114 (V): H 7.214 7.214 7.209 0.005 RESID 115 (L): N 117.461 117.461 121.335 -3.874 RESID 115 (L): HA 3.890 3.890 3.927 -0.037 RESID 115 (L): C 178.973 178.973 178.348 0.625 RESID 115 (L): CA 57.497 57.497 57.858 -0.361 RESID 115 (L): CB 42.311 42.311 41.709 0.602 RESID 115 (L): H 8.019 8.019 7.558 0.461 RESID 116 (R): N 117.365 117.365 119.528 -2.163 RESID 116 (R): HA 4.292 4.292 3.975 0.317 RESID 116 (R): C 176.509 176.509 176.035 0.474 RESID 116 (R): CA 62.423 62.423 61.714 0.709 RESID 116 (R): CB 28.327 28.327 27.862 0.465 RESID 116 (R): H 7.882 7.882 8.013 -0.131 RESID 117 (P): HA 4.434 4.434 4.358 0.076 RESID 117 (P): C 180.558 180.558 177.920 2.638 RESID 117 (P): CA 66.904 66.904 65.052 1.852 RESID 117 (P): CB 32.861 32.861 31.263 1.598 RESID 118 (L): N 117.046 117.046 119.526 -2.480 RESID 118 (L): HA 4.060 4.060 4.126 -0.066 RESID 118 (L): C 177.453 177.453 178.317 -0.864 RESID 118 (L): CA 59.318 59.318 57.428 1.890 RESID 118 (L): CB 42.719 42.719 41.628 1.091 RESID 118 (L): H 6.990 6.990 7.364 -0.374 RESID 119 (E): N 119.211 119.211 116.951 2.260 RESID 119 (E): HA 3.789 3.789 3.920 -0.131 RESID 119 (E): C 180.390 180.390 178.865 1.525 RESID 119 (E): CA 60.926 60.926 58.793 2.133 RESID 119 (E): CB 30.835 30.835 28.792 2.043 RESID 119 (E): H 8.451 8.451 8.293 0.158 RESID 120 (Q): N 119.767 119.767 120.092 -0.325 RESID 120 (Q): HA 3.981 3.981 4.413 -0.432 RESID 120 (Q): C 177.214 177.214 177.080 0.134 RESID 120 (Q): CA 59.674 59.674 57.889 1.785 RESID 120 (Q): CB 29.900 29.900 28.856 1.044 RESID 120 (Q): H 8.579 8.579 7.626 0.953 RESID 121 (A): N 121.251 121.251 122.217 -0.966 RESID 121 (A): HA 4.302 4.302 4.218 0.084 RESID 121 (A): C 179.006 179.006 179.207 -0.201 RESID 121 (A): CA 56.106 56.106 54.516 1.590 RESID 121 (A): CB 18.796 18.796 18.647 0.149 RESID 121 (A): H 7.896 7.896 7.717 0.179 RESID 122 (L): N 118.681 118.681 119.610 -0.929 RESID 122 (L): HA 4.023 4.023 4.026 -0.003 RESID 122 (L): C 178.678 178.678 178.881 -0.203 RESID 122 (L): CA 59.430 59.430 57.496 1.934 RESID 122 (L): CB 42.169 42.169 41.629 0.540 RESID 122 (L): H 7.949 7.949 7.737 0.212 RESID 123 (E): N 119.947 119.947 118.239 1.708 RESID 123 (E): HA 3.991 3.991 3.956 0.035 RESID 123 (E): C 179.753 179.753 177.664 2.089 RESID 123 (E): CA 60.882 60.882 59.164 1.718 RESID 123 (E): CB 29.848 29.848 29.227 0.621 RESID 123 (E): H 7.969 7.969 7.828 0.141 RESID 124 (D): N 118.471 118.471 118.153 0.318 RESID 124 (D): HA 4.354 4.354 4.674 -0.320 RESID 124 (D): C 177.642 177.642 177.641 0.001 RESID 124 (D): CA 58.225 58.225 56.328 1.897 RESID 124 (D): CB 42.086 42.086 42.121 -0.035 RESID 124 (D): H 8.294 8.294 7.621 0.673 RESID 125 (C): N 115.072 115.072 118.307 -3.235 RESID 125 (C): HA 4.285 4.285 4.526 -0.241 RESID 125 (C): C 176.051 176.051 176.015 0.036 RESID 125 (C): CA 63.028 63.028 58.801 4.227 RESID 125 (C): CB 28.398 28.398 27.421 0.977 RESID 125 (C): H 7.616 7.616 8.148 -0.532 RESID 126 (R): N 122.228 122.228 122.196 0.032 RESID 126 (R): HA 4.186 4.186 4.026 0.160 RESID 126 (R): C 177.484 177.484 176.570 0.914 RESID 126 (R): CA 60.709 60.709 58.271 2.438 RESID 126 (R): CB 30.886 30.886 30.107 0.779 RESID 126 (R): H 7.728 7.728 8.180 -0.452 RESID 127 (G): N 110.838 110.838 105.928 4.910 RESID 127 (G): C 173.625 173.625 174.325 -0.700 RESID 127 (G): CA 46.604 46.604 44.781 1.823 RESID 127 (G): H 8.899 8.899 7.901 0.998 RESID 128 (H): N 118.865 118.865 123.031 -4.166 RESID 128 (H): HA 4.622 4.622 4.241 0.381 RESID 128 (H): C 174.621 174.621 176.602 -1.981 RESID 128 (H): CA 58.533 58.533 56.499 2.034 RESID 128 (H): CB 32.277 32.277 28.804 3.473 RESID 128 (H): H 7.950 7.950 8.246 -0.296 RESID 129 (T): N 120.772 120.772 120.335 0.437 RESID 129 (T): HA 4.070 4.070 3.998 0.072 RESID 129 (T): C 173.494 173.494 175.835 -2.341 RESID 129 (T): CA 64.464 64.464 64.886 -0.422 RESID 129 (T): CB 70.755 70.755 69.188 1.567 RESID 129 (T): H 8.298 8.298 8.242 0.056 RESID 130 (R): N 126.026 126.026 120.714 5.312 RESID 130 (R): HA 4.143 4.143 4.480 -0.337 RESID 130 (R): C 178.098 178.098 176.566 1.532 RESID 130 (R): CA 58.467 58.467 56.768 1.699 RESID 130 (R): CB 32.071 32.071 30.655 1.416 RESID 130 (R): H 8.682 8.682 8.613 0.069 RESID 131 (K): HA 3.850 3.850 4.251 -0.401 RESID 131 (K): C 177.640 177.640 176.572 1.068 RESID 131 (K): CA 62.341 62.341 56.670 5.670 RESID 131 (K): CB 34.132 34.132 33.120 1.012 RESID 132 (Q): N 115.737 115.737 119.207 -3.470 RESID 132 (Q): HA 4.087 4.087 4.100 -0.013 RESID 132 (Q): C 178.892 178.892 177.556 1.336 RESID 132 (Q): CA 60.988 60.988 58.036 2.952 RESID 132 (Q): CB 29.818 29.818 28.293 1.525 RESID 132 (Q): H 9.043 9.043 8.286 0.757 RESID 133 (V): N 119.048 119.048 121.624 -2.576 RESID 133 (V): HA 3.836 3.836 3.665 0.171 RESID 133 (V): C 178.466 178.466 177.814 0.652 RESID 133 (V): CA 66.668 66.668 66.802 -0.134 RESID 133 (V): CB 33.027 33.027 31.116 1.911 RESID 133 (V): H 6.906 6.906 8.003 -1.097 RESID 134 (C): N 118.609 118.609 117.616 0.993 RESID 134 (C): HA 3.921 3.921 4.083 -0.162 RESID 134 (C): C 176.533 176.533 176.440 0.093 RESID 134 (C): CA 65.595 65.595 63.268 2.327 RESID 134 (C): CB 27.855 27.855 26.819 1.036 RESID 134 (C): H 7.766 7.766 8.123 -0.357 RESID 135 (D): N 119.650 119.650 121.254 -1.604 RESID 135 (D): HA 4.356 4.356 4.397 -0.041 RESID 135 (D): C 178.622 178.622 177.989 0.633 RESID 135 (D): CA 58.458 58.458 58.314 0.144 RESID 135 (D): CB 41.014 41.014 40.463 0.551 RESID 135 (D): H 8.955 8.955 8.247 0.708 RESID 136 (D): N 121.599 121.599 121.228 0.371 RESID 136 (D): HA 4.483 4.483 4.424 0.059 RESID 136 (D): C 178.367 178.367 178.798 -0.431 RESID 136 (D): CA 59.253 59.253 57.528 1.726 RESID 136 (D): CB 43.268 43.268 41.086 2.182 RESID 136 (D): H 7.593 7.593 8.364 -0.771 RESID 137 (I): N 118.951 118.951 119.747 -0.796 RESID 137 (I): HA 3.475 3.475 3.689 -0.214 RESID 137 (I): C 178.280 178.280 178.212 0.068 RESID 137 (I): CA 68.576 68.576 65.252 3.324 RESID 137 (I): CB 39.050 39.050 37.892 1.158 RESID 137 (I): H 8.427 8.427 8.310 0.117 RESID 138 (S): N 114.230 114.230 115.415 -1.185 RESID 138 (S): HA 4.039 4.039 4.214 -0.175 RESID 138 (S): C 177.587 177.587 176.587 1.000 RESID 138 (S): CA 63.972 63.972 61.511 2.461 RESID 138 (S): CB 67.648 67.648 62.989 4.659 RESID 138 (S): H 8.703 8.703 8.299 0.404 RESID 139 (R): N 120.733 120.733 119.880 0.853 RESID 139 (R): HA 4.165 4.165 4.173 -0.008 RESID 139 (R): C 179.544 179.544 178.747 0.797 RESID 139 (R): CA 60.826 60.826 58.821 2.005 RESID 139 (R): CB 31.689 31.689 29.771 1.918 RESID 139 (R): H 7.910 7.910 8.261 -0.351 RESID 140 (R): N 119.560 119.560 120.055 -0.495 RESID 140 (R): HA 4.279 4.279 4.187 0.092 RESID 140 (R): C 178.626 178.626 178.671 -0.045 RESID 140 (R): CA 60.440 60.440 58.922 1.518 RESID 140 (R): CB 31.195 31.195 30.064 1.131 RESID 140 (R): H 8.158 8.158 8.079 0.079 RESID 141 (L): N 119.240 119.240 120.716 -1.476 RESID 141 (L): HA 4.029 4.029 4.012 0.017 RESID 141 (L): C 179.120 179.120 177.721 1.399 RESID 141 (L): CA 58.958 58.958 58.046 0.912 RESID 141 (L): CB 41.783 41.783 41.809 -0.026 RESID 141 (L): H 8.920 8.920 8.172 0.748 RESID 142 (A): N 121.973 121.973 120.194 1.779 RESID 142 (A): HA 4.190 4.190 4.031 0.159 RESID 142 (A): C 180.545 180.545 179.610 0.935 RESID 142 (A): CA 56.403 56.403 54.513 1.890 RESID 142 (A): CB 18.985 18.985 18.040 0.945 RESID 142 (A): H 7.927 7.927 7.320 0.607 RESID 143 (L): N 120.856 120.856 120.471 0.385 RESID 143 (L): HA 3.970 3.970 4.001 -0.031 RESID 143 (L): C 178.453 178.453 178.247 0.206 RESID 143 (L): CA 59.113 59.113 57.083 2.030 RESID 143 (L): CB 43.463 43.463 42.094 1.369 RESID 143 (L): H 7.592 7.592 7.334 0.258 RESID 144 (L): N 122.265 122.265 119.455 2.810 RESID 144 (L): HA 3.045 3.045 2.896 0.149 RESID 144 (L): C 177.353 177.353 178.317 -0.964 RESID 144 (L): CA 59.832 59.832 57.638 2.194 RESID 144 (L): CB 41.243 41.243 41.460 -0.217 RESID 144 (L): H 7.753 7.753 7.572 0.181 RESID 145 (Q): N 118.220 118.220 116.827 1.393 RESID 145 (Q): HA 3.776 3.776 3.771 0.005 RESID 145 (Q): C 177.136 177.136 178.673 -1.537 RESID 145 (Q): CA 61.019 61.019 58.998 2.021 RESID 145 (Q): CB 29.422 29.422 28.213 1.209 RESID 145 (Q): H 8.016 8.016 7.634 0.382 RESID 146 (E): N 119.018 119.018 118.603 0.415 RESID 146 (E): HA 4.002 4.002 3.999 0.003 RESID 146 (E): C 180.779 180.779 178.887 1.892 RESID 146 (E): CA 60.849 60.849 59.224 1.625 RESID 146 (E): CB 31.421 31.421 29.379 2.042 RESID 146 (E): H 8.170 8.170 7.658 0.512 RESID 147 (Q): N 120.239 120.239 118.182 2.057 RESID 147 (Q): HA 3.983 3.983 4.118 -0.135 RESID 147 (Q): C 177.859 177.859 178.091 -0.232 RESID 147 (Q): CA 60.919 60.919 58.102 2.817 RESID 147 (Q): CB 29.849 29.849 28.256 1.593 RESID 147 (Q): H 8.608 8.608 7.899 0.709 RESID 148 (W): N 121.895 121.895 120.360 1.535 RESID 148 (W): HA 3.992 3.992 4.451 -0.459 RESID 148 (W): C 181.352 181.352 177.079 4.273 RESID 148 (W): CA 61.600 61.600 59.400 2.200 RESID 148 (W): CB 29.397 29.397 29.422 -0.025 RESID 148 (W): H 8.881 8.881 8.217 0.664 RESID 149 (A): N 123.550 123.550 121.904 1.646 RESID 149 (A): HA 4.339 4.339 4.354 -0.015 RESID 149 (A): C 179.414 179.414 178.971 0.443 RESID 149 (A): CA 56.420 56.420 54.652 1.768 RESID 149 (A): CB 19.553 19.553 18.703 0.850 RESID 149 (A): H 9.342 9.342 7.355 1.987 RESID 150 (G): N 128.876 128.876 107.296 21.580 RESID 150 (G): C 174.719 174.719 175.442 -0.723 RESID 150 (G): CA 46.410 46.410 45.341 1.069 RESID 150 (G): H 7.961 7.961 7.888 0.073 RESID 151 (G): N 107.927 107.927 107.863 0.064 RESID 151 (G): C 175.708 175.708 175.275 0.433 RESID 151 (G): CA 48.024 48.024 44.592 3.432 RESID 151 (G): H 7.792 7.792 8.464 -0.672 RESID 152 (K): N 116.887 116.887 120.314 -3.427 RESID 152 (K): HA 4.340 4.340 4.061 0.279 RESID 152 (K): C 176.210 176.210 177.062 -0.852 RESID 152 (K): CA 57.042 57.042 57.755 -0.713 RESID 152 (K): CB 34.144 34.144 32.523 1.621 RESID 152 (K): H 8.222 8.222 8.242 -0.020 RESID 153 (L): N 119.060 119.060 120.181 -1.121 RESID 153 (L): HA 4.848 4.848 4.461 0.387 RESID 153 (L): C 176.180 176.180 176.396 -0.216 RESID 153 (L): CA 54.428 54.428 53.983 0.445 RESID 153 (L): CB 44.858 44.858 42.605 2.253 RESID 153 (L): H 8.009 8.009 7.806 0.203 RESID 154 (S): N 121.240 121.240 119.311 1.929 RESID 154 (S): HA 4.287 4.287 4.596 -0.309 RESID 154 (S): C 174.777 174.777 175.881 -1.104 RESID 154 (S): CA 59.173 59.173 56.986 2.187 RESID 154 (S): CB 66.026 66.026 64.841 1.185 RESID 154 (S): H 9.663 9.663 8.274 1.389 RESID 155 (I): N 120.889 120.889 121.502 -0.613 RESID 155 (I): HA 3.650 3.650 3.674 -0.024 RESID 155 (I): C 174.817 174.817 176.192 -1.375 RESID 155 (I): CA 68.001 68.001 66.743 1.258 RESID 155 (I): CB 37.115 37.115 35.514 1.601 RESID 155 (I): H 8.744 8.744 8.670 0.074 RESID 156 (P): HA 4.222 4.222 4.144 0.078 RESID 156 (P): C 179.249 179.249 178.677 0.572 RESID 156 (P): CA 67.321 67.321 66.312 1.008 RESID 156 (P): CB 32.698 32.698 30.931 1.767 RESID 157 (V): N 116.081 116.081 115.569 0.512 RESID 157 (V): HA 3.246 3.246 3.661 -0.415 RESID 157 (V): C 177.458 177.458 177.823 -0.365 RESID 157 (V): CA 67.830 67.830 66.387 1.443 RESID 157 (V): CB 32.736 32.736 31.173 1.563 RESID 157 (V): H 6.543 6.543 8.085 -1.542 RESID 158 (K): N 119.683 119.683 120.443 -0.760 RESID 158 (K): HA 3.346 3.346 3.760 -0.414 RESID 158 (K): C 179.120 179.120 178.758 0.362 RESID 158 (K): CA 62.091 62.091 59.699 2.392 RESID 158 (K): CB 33.906 33.906 31.535 2.372 RESID 158 (K): H 7.678 7.678 7.243 0.435 RESID 159 (K): N 117.028 117.028 120.209 -3.181 RESID 159 (K): HA 3.994 3.994 3.975 0.019 RESID 159 (K): C 180.318 180.318 179.148 1.170 RESID 159 (K): CA 61.186 61.186 59.305 1.881 RESID 159 (K): CB 34.228 34.228 32.190 2.038 RESID 159 (K): H 8.481 8.481 8.394 0.087 RESID 160 (R): N 118.837 118.837 118.787 0.050 RESID 160 (R): HA 4.111 4.111 4.074 0.037 RESID 160 (R): C 178.789 178.789 179.003 -0.214 RESID 160 (R): CA 60.886 60.886 58.499 2.386 RESID 160 (R): CB 31.761 31.761 29.904 1.857 RESID 160 (R): H 8.112 8.112 8.274 -0.162 RESID 161 (M): N 118.107 118.107 118.872 -0.765 RESID 161 (M): HA 4.886 4.886 4.210 0.676 RESID 161 (M): C 178.599 178.599 177.351 1.248 RESID 161 (M): CA 56.947 56.947 57.393 -0.446 RESID 161 (M): CB 30.642 30.642 32.374 -1.732 RESID 161 (M): H 8.642 8.642 8.124 0.518 RESID 162 (A): N 122.349 122.349 121.173 1.176 RESID 162 (A): HA 4.182 4.182 4.219 -0.037 RESID 162 (A): C 180.324 180.324 179.521 0.803 RESID 162 (A): CA 56.796 56.796 54.797 1.999 RESID 162 (A): CB 18.756 18.756 18.028 0.728 RESID 162 (A): H 8.058 8.058 8.190 -0.132 RESID 163 (L): N 119.486 119.486 119.075 0.411 RESID 163 (L): HA 4.197 4.197 4.024 0.173 RESID 163 (L): C 178.571 178.571 178.548 0.023 RESID 163 (L): CA 59.049 59.049 57.189 1.860 RESID 163 (L): CB 42.902 42.902 41.742 1.160 RESID 163 (L): H 7.491 7.491 7.455 0.036 RESID 164 (L): N 122.488 122.488 120.668 1.820 RESID 164 (L): HA 3.829 3.829 3.924 -0.095 RESID 164 (L): C 179.708 179.708 178.669 1.039 RESID 164 (L): CA 62.588 62.588 58.016 4.572 RESID 164 (L): CB 43.391 43.391 41.984 1.407 RESID 164 (L): H 8.752 8.752 7.387 1.365 RESID 165 (V): N 115.510 115.510 116.540 -1.030 RESID 165 (V): HA 3.746 3.746 3.638 0.108 RESID 165 (V): C 178.030 178.030 177.394 0.636 RESID 165 (V): CA 68.299 68.299 65.559 2.740 RESID 165 (V): CB 32.984 32.984 31.534 1.450 RESID 165 (V): H 8.359 8.359 7.521 0.838 RESID 166 (Q): N 123.522 123.522 118.023 5.499 RESID 166 (Q): HA 4.123 4.123 4.112 0.011 RESID 166 (Q): C 179.298 179.298 178.946 0.352 RESID 166 (Q): CA 60.447 60.447 58.425 2.022 RESID 166 (Q): CB 29.702 29.702 28.677 1.024 RESID 166 (Q): H 7.814 7.814 7.635 0.179 RESID 167 (E): N 119.540 119.540 120.484 -0.944 RESID 167 (E): HA 4.568 4.568 4.082 0.486 RESID 167 (E): C 179.546 179.546 178.427 1.119 RESID 167 (E): CA 59.592 59.592 58.148 1.444 RESID 167 (E): CB 29.745 29.745 29.142 0.603 RESID 167 (E): H 8.235 8.235 7.722 0.513 RESID 168 (L): N 120.668 120.668 118.121 2.547 RESID 168 (L): HA 3.742 3.742 4.152 -0.410 RESID 168 (L): C 180.824 180.824 176.934 3.890 RESID 168 (L): CA 59.810 59.810 56.497 3.313 RESID 168 (L): CB 44.339 44.339 41.973 2.366 RESID 168 (L): H 8.606 8.606 7.814 0.792 RESID 169 (S): N 116.809 116.809 112.182 4.627 RESID 169 (S): HA 4.171 4.171 4.409 -0.238 RESID 169 (S): C 174.826 174.826 174.380 0.446 RESID 169 (S): CA 62.924 62.924 59.005 3.919 RESID 169 (S): CB 64.451 64.451 63.617 0.834 RESID 169 (S): H 8.771 8.771 7.504 1.267 RESID 170 (S): N 114.550 114.550 116.000 -1.450 RESID 170 (S): HA 4.217 4.217 4.442 -0.225 RESID 170 (S): C 172.334 172.334 172.706 -0.372 RESID 170 (S): CA 59.713 59.713 57.001 2.712 RESID 170 (S): CB 64.736 64.736 64.727 0.009 RESID 170 (S): H 7.235 7.235 7.216 0.019 RESID 171 (H): N 113.323 113.323 118.296 -4.973 RESID 171 (H): HA 2.083 2.083 3.755 -1.672 RESID 171 (H): C 173.019 173.019 174.903 -1.884 RESID 171 (H): CA 56.195 56.195 55.344 0.851 RESID 171 (H): CB 27.171 27.171 29.171 -2.000 RESID 171 (H): H 7.478 7.478 8.462 -0.984 RESID 172 (R): N 120.421 120.421 121.138 -0.717 RESID 172 (R): HA 4.190 4.190 4.395 -0.205 RESID 172 (R): C 176.406 176.406 175.060 1.346 RESID 172 (R): CA 56.224 56.224 54.884 1.340 RESID 172 (R): CB 28.760 28.760 28.183 0.577 RESID 172 (R): H 7.778 7.778 7.325 0.453 RESID 173 (W): N 119.398 119.398 121.481 -2.083 RESID 173 (W): HA 4.077 4.077 4.370 -0.293 RESID 173 (W): C 178.610 178.610 177.682 0.928 RESID 173 (W): CA 59.805 59.805 60.461 -0.656 RESID 173 (W): CB 31.826 31.826 29.538 2.288 RESID 173 (W): H 6.458 6.458 7.460 -1.002 RESID 174 (D): N 116.076 116.076 119.478 -3.402 RESID 174 (D): HA 4.395 4.395 4.511 -0.116 RESID 174 (D): C 178.097 178.097 178.077 0.020 RESID 174 (D): CA 58.603 58.603 57.880 0.723 RESID 174 (D): CB 41.348 41.348 40.361 0.987 RESID 174 (D): H 8.632 8.632 8.569 0.063 RESID 175 (A): N 123.837 123.837 122.359 1.478 RESID 175 (A): HA 4.225 4.225 4.140 0.085 RESID 175 (A): C 181.054 181.054 179.112 1.942 RESID 175 (A): CA 56.230 56.230 54.461 1.769 RESID 175 (A): CB 19.422 19.422 18.360 1.062 RESID 175 (A): H 7.813 7.813 8.087 -0.274 RESID 176 (A): N 120.251 120.251 119.360 0.891 RESID 176 (A): HA 4.084 4.084 4.113 -0.029 RESID 176 (A): C 179.002 179.002 178.682 0.320 RESID 176 (A): CA 56.892 56.892 54.514 2.378 RESID 176 (A): CB 19.135 19.135 18.635 0.500 RESID 176 (A): H 8.160 8.160 7.990 0.170 RESID 177 (D): N 118.563 118.563 118.434 0.129 RESID 177 (D): HA 4.623 4.623 4.713 -0.090 RESID 177 (D): C 178.875 178.875 178.355 0.520 RESID 177 (D): CA 58.921 58.921 56.773 2.148 RESID 177 (D): CB 43.043 43.043 41.458 1.585 RESID 177 (D): H 8.698 8.698 7.810 0.888 RESID 178 (D): N 119.854 119.854 120.823 -0.969 RESID 178 (D): HA 4.361 4.361 4.451 -0.090 RESID 178 (D): C 179.303 179.303 178.274 1.029 RESID 178 (D): CA 59.077 59.077 57.210 1.867 RESID 178 (D): CB 42.178 42.178 40.906 1.272 RESID 178 (D): H 8.549 8.549 7.768 0.781 RESID 179 (I): N 121.160 121.160 114.953 6.207 RESID 179 (I): HA 3.811 3.811 3.897 -0.086 RESID 179 (I): C 176.483 176.483 177.045 -0.562 RESID 179 (I): CA 66.453 66.453 63.211 3.242 RESID 179 (I): CB 39.172 39.172 36.860 2.312 RESID 179 (I): H 7.785 7.785 7.367 0.418 RESID 180 (H): N 123.662 123.662 119.409 4.253 RESID 180 (H): HA 4.296 4.296 4.340 -0.044 RESID 180 (H): C 176.309 176.309 177.788 -1.479 RESID 180 (H): CA 61.684 61.684 60.604 1.080 RESID 180 (H): CB 29.366 29.366 29.471 -0.105 RESID 180 (H): H 8.159 8.159 7.875 0.284 RESID 181 (R): N 120.178 120.178 119.788 0.390 RESID 181 (R): HA 3.278 3.278 4.076 -0.798 RESID 181 (R): C 179.106 179.106 178.902 0.204 RESID 181 (R): CA 61.203 61.203 59.547 1.656 RESID 181 (R): CB 31.293 31.293 30.044 1.249 RESID 181 (R): H 8.069 8.069 7.943 0.126 RESID 182 (S): N 114.683 114.683 115.498 -0.815 RESID 182 (S): HA 4.251 4.251 4.329 -0.078 RESID 182 (S): C 176.845 176.845 176.209 0.636 RESID 182 (S): CA 62.484 62.484 61.213 1.271 RESID 182 (S): CB 64.001 64.001 63.125 0.876 RESID 182 (S): H 7.932 7.932 7.499 0.433 RESID 183 (L): N 123.930 123.930 123.444 0.486 RESID 183 (L): HA 4.134 4.134 4.135 -0.001 RESID 183 (L): C 178.157 178.157 178.572 -0.415 RESID 183 (L): CA 59.734 59.734 57.961 1.773 RESID 183 (L): CB 44.324 44.324 41.818 2.506 RESID 183 (L): H 8.018 8.018 8.142 -0.124 RESID 184 (M): N 115.741 115.741 117.068 -1.327 RESID 184 (M): HA 4.062 4.062 4.161 -0.099 RESID 184 (M): C 176.846 176.846 178.733 -1.887 RESID 184 (M): CA 57.300 57.300 57.607 -0.307 RESID 184 (M): CB 32.309 32.309 31.916 0.393 RESID 184 (M): H 7.595 7.595 8.518 -0.923 RESID 185 (V): N 116.853 116.853 117.259 -0.406 RESID 185 (V): HA 3.841 3.841 3.829 0.012 RESID 185 (V): C 178.329 178.329 176.762 1.567 RESID 185 (V): CA 66.402 66.402 64.802 1.600 RESID 185 (V): CB 33.923 33.923 31.922 2.001 RESID 185 (V): H 7.394 7.394 7.495 -0.101 RESID 186 (D): N 117.411 117.411 118.984 -1.573 RESID 186 (D): HA 4.424 4.424 4.592 -0.168 RESID 186 (D): C 177.211 177.211 176.659 0.552 RESID 186 (D): CA 57.537 57.537 56.887 0.650 RESID 186 (D): CB 43.841 43.841 41.897 1.944 RESID 186 (D): H 8.087 8.087 7.526 0.561 RESID 187 (H): N 117.650 117.650 118.521 -0.871 RESID 187 (H): HA 5.043 5.043 4.835 0.208 RESID 187 (H): C 176.373 176.373 175.034 1.339 RESID 187 (H): CA 56.476 56.476 54.862 1.614 RESID 187 (H): CB 31.746 31.746 30.036 1.710 RESID 187 (H): H 8.053 8.053 8.369 -0.316 RESID 188 (V): N 120.582 120.582 120.431 0.151 RESID 188 (V): HA 3.841 3.841 3.927 -0.086 RESID 188 (V): C 176.611 176.611 175.212 1.399 RESID 188 (V): CA 67.293 67.293 63.623 3.670 RESID 188 (V): CB 32.759 32.759 32.141 0.618 RESID 188 (V): H 7.223 7.223 8.151 -0.928 RESID 189 (T): N 113.382 113.382 109.203 4.179 RESID 189 (T): HA 4.160 4.160 4.391 -0.231 RESID 189 (T): C 176.737 176.737 175.059 1.678 RESID 189 (T): CA 66.508 66.508 61.580 4.928 RESID 189 (T): CB 69.823 69.823 68.863 0.960 RESID 189 (T): H 7.942 7.942 7.950 -0.008 RESID 190 (E): N 119.757 119.757 120.474 -0.717 RESID 190 (E): HA 4.505 4.505 4.550 -0.045 RESID 190 (E): C 178.280 178.280 177.152 1.128 RESID 190 (E): CA 59.759 59.759 57.534 2.225 RESID 190 (E): CB 33.698 33.698 31.802 1.896 RESID 190 (E): H 7.844 7.844 7.752 0.092 RESID 191 (V): N 130.934 130.934 115.502 15.432 RESID 191 (V): HA 4.102 4.102 3.546 0.556 RESID 191 (V): C 177.623 177.623 176.136 1.487 RESID 191 (V): CA 60.981 60.981 62.137 -1.156 RESID 191 (V): CB 33.643 33.643 31.813 1.830 RESID 191 (V): H 7.251 7.251 7.572 -0.321 RESID 192 (S): N 116.247 116.247 114.330 1.917 RESID 192 (S): HA 3.912 3.912 4.149 -0.237 RESID 192 (S): C 176.209 176.209 174.756 1.453 RESID 192 (S): CA 64.177 64.177 59.326 4.851 RESID 192 (S): H 7.732 7.732 8.191 -0.459 RESID 193 (Q): N 118.123 118.123 120.545 -2.422 RESID 193 (Q): HA 4.218 4.218 4.318 -0.100 RESID 193 (Q): C 176.668 176.668 177.353 -0.685 RESID 193 (Q): CA 60.004 60.004 58.439 1.565 RESID 193 (Q): CB 30.771 30.771 29.281 1.490 RESID 193 (Q): H 8.595 8.595 7.878 0.717 RESID 194 (W): N 111.239 111.239 117.938 -6.699 RESID 194 (W): HA 5.083 5.083 4.884 0.199 RESID 194 (W): C 179.192 179.192 177.423 1.769 RESID 194 (W): CA 56.589 56.589 57.659 -1.070 RESID 194 (W): CB 33.542 33.542 28.710 4.832 RESID 194 (W): H 6.891 6.891 7.463 -0.572 RESID 195 (M): N 125.135 125.135 119.153 5.982 RESID 195 (M): HA 4.435 4.435 4.322 0.113 RESID 195 (M): C 177.344 177.344 177.447 -0.103 RESID 195 (M): CA 59.666 59.666 57.582 2.084 RESID 195 (M): CB 31.535 31.535 31.053 0.482 RESID 195 (M): H 8.255 8.255 7.196 1.059 RESID 196 (V): N 117.564 117.564 120.205 -2.641 RESID 196 (V): HA 3.845 3.845 3.636 0.209 RESID 196 (V): C 177.994 177.994 178.155 -0.161 RESID 196 (V): CA 66.868 66.868 67.553 -0.685 RESID 196 (V): CB 33.021 33.021 30.911 2.110 RESID 196 (V): H 8.116 8.116 7.582 0.534 RESID 197 (G): N 131.356 131.356 106.762 24.594 RESID 197 (G): C 173.921 173.921 176.231 -2.310 RESID 197 (G): CA 48.221 48.221 47.294 0.927 RESID 197 (G): H 7.731 7.731 7.753 -0.022 RESID 198 (V): N 122.081 122.081 123.185 -1.104 RESID 198 (V): HA 3.575 3.575 3.732 -0.157 RESID 198 (V): C 176.638 176.638 177.813 -1.175 RESID 198 (V): CA 67.989 67.989 66.620 1.369 RESID 198 (V): CB 33.056 33.056 31.920 1.136 RESID 198 (V): H 7.215 7.215 7.502 -0.287 RESID 199 (K): N 119.054 119.054 119.276 -0.222 RESID 199 (K): HA 3.401 3.401 3.981 -0.580 RESID 199 (K): C 178.762 178.762 178.462 0.300 RESID 199 (K): CA 61.034 61.034 58.753 2.281 RESID 199 (K): CB 33.437 33.437 31.246 2.191 RESID 199 (K): H 8.372 8.372 8.507 -0.135 RESID 200 (R): N 117.982 117.982 120.624 -2.642 RESID 200 (R): HA 4.189 4.189 4.001 0.188 RESID 200 (R): C 177.288 177.288 177.822 -0.534 RESID 200 (R): CA 58.651 58.651 59.355 -0.704 RESID 200 (R): CB 31.182 31.182 30.170 1.012 RESID 200 (R): H 7.690 7.690 7.977 -0.287 RESID 201 (L): N 120.496 120.496 120.813 -0.317 RESID 201 (L): HA 3.970 3.970 3.961 0.009 RESID 201 (L): C 177.943 177.943 178.830 -0.887 RESID 201 (L): CA 59.517 59.517 58.016 1.501 RESID 201 (L): CB 43.866 43.866 41.679 2.187 RESID 201 (L): H 8.033 8.033 7.949 0.084 RESID 202 (I): N 117.561 117.561 118.993 -1.432 RESID 202 (I): HA 3.381 3.381 3.396 -0.015 RESID 202 (I): C 176.655 176.655 177.354 -0.699 RESID 202 (I): CA 67.813 67.813 64.481 3.332 RESID 202 (I): CB 40.107 40.107 37.397 2.710 RESID 202 (I): H 8.032 8.032 7.607 0.425 RESID 203 (A): N 119.489 119.489 121.753 -2.264 RESID 203 (A): HA 3.876 3.876 3.982 -0.106 RESID 203 (A): C 181.084 181.084 180.005 1.079 RESID 203 (A): CA 56.508 56.508 55.318 1.190 RESID 203 (A): CB 19.706 19.706 18.122 1.584 RESID 203 (A): H 7.226 7.226 7.736 -0.510 RESID 204 (E): N 118.609 118.609 117.234 1.375 RESID 204 (E): HA 3.971 3.971 3.989 -0.018 RESID 204 (E): C 179.562 179.562 179.074 0.488 RESID 204 (E): CA 59.757 59.757 58.440 1.317 RESID 204 (E): CB 31.102 31.102 29.129 1.973 RESID 204 (E): H 8.791 8.791 8.304 0.487 RESID 205 (K): N 121.131 121.131 119.427 1.704 RESID 205 (K): HA 3.808 3.808 3.519 0.289 RESID 205 (K): C 178.200 178.200 178.359 -0.159 RESID 205 (K): CA 59.495 59.495 58.190 1.305 RESID 205 (K): CB 31.510 31.510 31.266 0.244 RESID 205 (K): H 8.476 8.476 7.892 0.584 RESID 206 (R): N 119.385 119.385 117.765 1.620 RESID 206 (R): HA 2.347 2.347 4.191 -1.844 RESID 206 (R): C 178.458 178.458 178.262 0.196 RESID 206 (R): CA 60.100 60.100 58.604 1.496 RESID 206 (R): CB 31.317 31.317 29.756 1.561 RESID 206 (R): H 7.856 7.856 7.540 0.316 RESID 207 (S): N 113.946 113.946 112.903 1.043 RESID 207 (S): HA 4.142 4.142 4.464 -0.322 RESID 207 (S): C 176.074 176.074 175.694 0.380 RESID 207 (S): CA 62.047 62.047 59.584 2.462 RESID 207 (S): CB 64.679 64.679 63.286 1.393 RESID 207 (S): H 7.454 7.454 7.678 -0.224 RESID 208 (L): N 122.148 122.148 123.533 -1.385 RESID 208 (L): HA 3.798 3.798 4.110 -0.312 RESID 208 (L): C 177.749 177.749 177.854 -0.105 RESID 208 (L): CA 58.072 58.072 56.784 1.288 RESID 208 (L): CB 43.456 43.456 41.671 1.785 RESID 208 (L): H 7.551 7.551 6.941 0.610 RESID 209 (F): N 118.533 118.533 118.635 -0.102 RESID 209 (F): HA 4.463 4.463 4.327 0.136 RESID 209 (F): C 176.401 176.401 177.046 -0.645 RESID 209 (F): CA 60.448 60.448 59.092 1.356 RESID 209 (F): CB 41.175 41.175 38.028 3.147 RESID 209 (F): H 7.777 7.777 7.697 0.080 RESID 210 (S): N 115.725 115.725 114.997 0.728 RESID 210 (S): HA 4.416 4.416 4.339 0.077 RESID 210 (S): C 175.089 175.089 175.055 0.034 RESID 210 (S): CA 60.629 60.629 60.741 -0.112 RESID 210 (S): CB 65.265 65.265 63.816 1.449 RESID 210 (S): H 7.880 7.880 7.706 0.174 RESID 211 (E): N 122.913 122.913 121.617 1.296 RESID 211 (E): HA 4.246 4.246 4.475 -0.229 RESID 211 (E): C 177.126 177.126 175.902 1.224 RESID 211 (E): CA 58.603 58.603 54.802 3.801 RESID 211 (E): CB 31.587 31.587 28.489 3.098 RESID 211 (E): H 8.313 8.313 7.622 0.691 RESID 212 (E): N 120.869 120.869 124.265 -3.396 RESID 212 (E): HA 4.237 4.237 4.318 -0.081 RESID 212 (E): C 177.072 177.072 176.567 0.505 RESID 212 (E): CA 58.682 58.682 56.163 2.518 RESID 212 (E): CB 31.542 31.542 30.254 1.288 RESID 212 (E): H 8.255 8.255 8.243 0.012 RESID 213 (A): N 124.270 124.270 123.933 0.337 RESID 213 (A): HA 4.226 4.226 4.416 -0.190 RESID 213 (A): C 178.127 178.127 176.194 1.933 RESID 213 (A): CA 54.430 54.430 52.197 2.233 RESID 213 (A): CB 20.229 20.229 19.014 1.215 RESID 213 (A): H 8.179 8.179 8.590 -0.411 RESID 214 (A): N 122.462 122.462 123.927 -1.465 RESID 214 (A): HA 4.312 4.312 4.521 -0.209 RESID 214 (A): C 178.006 178.006 176.353 1.653 RESID 214 (A): CA 54.214 54.214 51.673 2.541 RESID 214 (A): CB 20.391 20.391 18.503 1.888 RESID 214 (A): H 8.111 8.111 8.366 -0.255 RESID 215 (N): N 117.716 117.716 121.808 -4.092 RESID 215 (N): HA 4.660 4.660 4.658 0.002 RESID 215 (N): C 175.710 175.710 174.831 0.879 RESID 215 (N): CA 54.819 54.819 53.178 1.641 RESID 215 (N): CB 40.395 40.395 38.523 1.872 RESID 215 (N): H 8.249 8.249 8.704 -0.455 RESID 216 (E): N 121.563 121.563 125.897 -4.334 RESID 216 (E): HA 4.244 4.244 4.493 -0.249 RESID 216 (E): C 176.856 176.856 175.141 1.715 RESID 216 (E): CA 58.160 58.160 55.755 2.405 RESID 216 (E): CB 31.800 31.800 29.387 2.413 RESID 216 (E): H 8.306 8.306 8.138 0.168 RESID 217 (E): N 121.915 121.915 120.069 1.846 RESID 217 (E): HA 4.233 4.233 4.016 0.217 RESID 217 (E): C 177.015 177.015 176.187 0.828 RESID 217 (E): CA 58.421 58.421 56.782 1.639 RESID 217 (E): CB 31.490 31.490 28.984 2.506 RESID 217 (E): H 8.368 8.368 8.705 -0.337 RESID 218 (K): N 122.104 122.104 117.525 4.579 RESID 218 (K): HA 4.330 4.330 4.269 0.061 RESID 218 (K): C 177.018 177.018 176.644 0.374 RESID 218 (K): CA 57.988 57.988 57.461 0.527 RESID 218 (K): CB 34.350 34.350 32.493 1.857 RESID 218 (K): H 8.280 8.280 8.205 0.075 RESID 219 (S): N 116.631 116.631 114.121 2.510 RESID 219 (S): HA 4.406 4.406 4.684 -0.278 RESID 219 (S): C 174.738 174.738 173.926 0.812 RESID 219 (S): CA 60.021 60.021 57.588 2.433 RESID 219 (S): CB 65.267 65.267 62.571 2.696 RESID 219 (S): H 8.283 8.283 7.694 0.589 RESID 220 (A): N 125.911 125.911 124.976 0.935 RESID 220 (A): HA 4.324 4.324 3.913 0.411 RESID 220 (A): C 177.791 177.791 176.190 1.601 RESID 220 (A): CA 54.145 54.145 53.882 0.263 RESID 220 (A): CB 20.591 20.591 17.587 3.004 RESID 220 (A): H 8.302 8.302 7.892 0.410 RESID 221 (A): N 122.782 122.782 120.334 2.448 RESID 221 (A): HA 4.309 4.309 4.747 -0.438 RESID 221 (A): C 178.245 178.245 177.734 0.511 RESID 221 (A): CA 54.262 54.262 51.092 3.170 RESID 221 (A): CB 20.620 20.620 20.893 -0.273 RESID 221 (A): H 8.210 8.210 7.835 0.375 RESID 222 (T): N 112.645 112.645 110.688 1.957 RESID 222 (T): HA 3.899 3.899 4.309 -0.410 RESID 222 (T): C 174.483 174.483 174.681 -0.198 RESID 222 (T): CA 63.151 63.151 63.507 -0.356 RESID 222 (T): CB 71.228 71.228 69.600 1.628 RESID 222 (T): H 7.998 7.998 8.583 -0.585 RESID 223 (A): N 125.917 125.917 124.270 1.647 RESID 223 (A): HA 3.891 3.891 4.514 -0.623 RESID 223 (A): C 177.895 177.895 176.319 1.576 RESID 223 (A): CA 53.927 53.927 52.341 1.586 RESID 223 (A): CB 20.693 20.693 18.754 1.939 RESID 223 (A): H 8.181 8.181 7.752 0.429 RESID 224 (E): N 119.990 119.990 122.015 -2.025 RESID 224 (E): HA 4.251 4.251 4.161 0.090 RESID 224 (E): C 176.798 176.798 177.189 -0.391 RESID 224 (E): CA 57.788 57.788 57.500 0.288 RESID 224 (E): CB 31.642 31.642 29.971 1.671 RESID 224 (E): H 8.310 8.310 8.478 -0.168 RESID 225 (K): N 122.724 122.724 122.020 0.704 RESID 225 (K): HA 4.335 4.335 4.293 0.042 RESID 225 (K): C 175.295 175.295 175.488 -0.193 RESID 225 (K): CA 57.750 57.750 55.864 1.886 RESID 225 (K): CB 34.542 34.542 32.046 2.496 RESID 225 (K): H 8.305 8.305 8.196 0.109 RESID 226 (N): N 125.816 125.816 123.626 2.190 RESID 226 (N): HA 4.344 4.344 4.862 -0.518 RESID 226 (N): C 179.528 179.528 175.290 4.238 RESID 226 (N): CA 55.994 55.994 52.479 3.515 RESID 226 (N): CB 41.905 41.905 39.756 2.149 RESID 226 (N): H 8.062 8.062 8.236 -0.174 RESID 228 (T): HA 4.276 4.276 4.201 0.075 RESID 228 (T): C 174.370 174.370 174.789 -0.419 RESID 228 (T): CA 63.277 63.277 64.236 -0.959 RESID 228 (T): CB 71.182 71.182 69.491 1.691 RESID 229 (I): N 126.027 126.027 121.894 4.133 RESID 229 (I): HA 4.452 4.452 4.518 -0.066 RESID 229 (I): C 178.025 178.025 174.219 3.806 RESID 229 (I): CA 60.050 60.050 57.943 2.107 RESID 229 (I): CB 40.141 40.141 40.318 -0.177 RESID 229 (I): H 8.511 8.511 7.849 0.662 RESID 230 (P): HA 4.374 4.374 4.650 -0.276 RESID 230 (P): C 177.348 177.348 177.530 -0.182 RESID 230 (P): CA 65.121 65.121 63.069 2.053 RESID 230 (P): CB 33.446 33.446 32.324 1.122 RESID 231 (G): N 109.510 109.510 107.902 1.608 RESID 231 (G): C 174.036 174.036 175.081 -1.045 RESID 231 (G): CA 46.704 46.704 45.289 1.415 RESID 231 (G): H 8.449 8.449 8.040 0.409 RESID 232 (F): N 120.159 120.159 123.415 -3.256 RESID 232 (F): HA 4.549 4.549 4.492 0.057 RESID 232 (F): C 175.554 175.554 175.620 -0.066 RESID 232 (F): CA 59.382 59.382 60.281 -0.899 RESID 232 (F): CB 41.332 41.332 39.680 1.652 RESID 232 (F): H 8.027 8.027 7.969 0.058 RESID 233 (Q): N 122.826 122.826 119.386 3.440 RESID 233 (Q): C 175.121 175.121 175.480 -0.359 RESID 233 (Q): CA 56.979 56.979 55.589 1.391 RESID 233 (Q): CB 31.049 31.049 28.489 2.560 RESID 233 (Q): H 8.244 8.244 8.345 -0.101 RESID 234 (Q): N 122.191 122.191 123.865 -1.674 RESID 234 (Q): HA 4.241 4.241 4.451 -0.210 RESID 234 (Q): C 175.406 175.406 175.001 0.405 RESID 234 (Q): CA 57.204 57.204 56.253 0.951 RESID 234 (Q): CB 31.589 31.589 28.954 2.635 RESID 234 (Q): H 8.302 8.302 8.483 -0.181 RESID 235 (A): N 126.651 126.651 122.602 4.049 RESID 235 (A): HA 4.369 4.369 4.546 -0.177 RESID 235 (A): C 176.730 176.730 176.962 -0.232 RESID 235 (A): CA 53.867 53.867 52.105 1.762 RESID 235 (A): CB 20.976 20.976 18.503 2.473 RESID 235 (A): H 8.419 8.419 8.164 0.255 N HA C CA CB H RESID 108 (E): -0.250 -0.050 0.736 2.871 2.566 0.322 RESID 109 (A): -2.338 -0.127 0.301 1.576 0.923 0.522 RESID 110 (V): -3.474 0.121 -0.196 0.621 1.861 -0.159 RESID 111 (M): -1.458 -0.843 0.523 1.884 1.937 -0.369 RESID 112 (E): -0.161 -0.170 -1.105 2.907 2.159 0.586 RESID 113 (D): -1.562 -0.037 -0.646 1.195 1.409 -0.837 RESID 114 (V): 0.934 0.168 -1.537 0.322 2.222 0.005 RESID 115 (L): -3.874 -0.037 0.625 -0.361 0.602 0.461 RESID 116 (R): -2.163 0.317 0.474 0.709 0.465 -0.131 RESID 117 (P): ----- 0.076 2.638 1.852 1.598 ----- RESID 118 (L): -2.480 -0.066 -0.864 1.890 1.091 -0.374 RESID 119 (E): 2.260 -0.131 1.525 2.133 2.043 0.158 RESID 120 (Q): -0.325 -0.432 0.134 1.785 1.044 0.953 RESID 121 (A): -0.966 0.084 -0.201 1.590 0.149 0.179 RESID 122 (L): -0.929 -0.003 -0.203 1.934 0.540 0.212 RESID 123 (E): 1.708 0.035 2.089 1.718 0.621 0.141 RESID 124 (D): 0.318 -0.320 0.001 1.897 -0.035 0.673 RESID 125 (C): -3.235 -0.241 0.036 4.227 0.977 -0.532 RESID 126 (R): 0.032 0.160 0.914 2.438 0.779 -0.452 RESID 127 (G): 4.910 ----- -0.700 1.823 ----- 0.998 RESID 128 (H): -4.166 0.381 -1.981 2.034 3.473 -0.296 RESID 129 (T): 0.437 0.072 -2.341 -0.422 1.567 0.056 RESID 130 (R): 5.312 -0.337 1.532 1.699 1.416 0.069 RESID 131 (K): ----- -0.401 1.068 5.670 1.012 ----- RESID 132 (Q): -3.470 -0.013 1.336 2.952 1.525 0.757 RESID 133 (V): -2.576 0.171 0.652 -0.134 1.911 -1.097 RESID 134 (C): 0.993 -0.162 0.093 2.327 1.036 -0.357 RESID 135 (D): -1.604 -0.041 0.633 0.144 0.551 0.708 RESID 136 (D): 0.371 0.059 -0.431 1.726 2.182 -0.771 RESID 137 (I): -0.796 -0.214 0.068 3.324 1.158 0.117 RESID 138 (S): -1.185 -0.175 1.000 2.461 4.659 0.404 RESID 139 (R): 0.853 -0.008 0.797 2.005 1.918 -0.351 RESID 140 (R): -0.495 0.092 -0.045 1.518 1.131 0.079 RESID 141 (L): -1.476 0.017 1.399 0.912 -0.026 0.748 RESID 142 (A): 1.779 0.159 0.935 1.890 0.945 0.607 RESID 143 (L): 0.385 -0.031 0.206 2.030 1.369 0.258 RESID 144 (L): 2.810 0.149 -0.964 2.194 -0.217 0.181 RESID 145 (Q): 1.393 0.005 -1.537 2.021 1.209 0.382 RESID 146 (E): 0.415 0.003 1.892 1.625 2.042 0.512 RESID 147 (Q): 2.057 -0.135 -0.232 2.817 1.593 0.709 RESID 148 (W): 1.535 -0.459 4.273 2.200 -0.025 0.664 RESID 149 (A): 1.646 -0.015 0.443 1.768 0.850 1.987 RESID 150 (G): 21.580 ----- -0.723 1.069 ----- 0.073 RESID 151 (G): 0.064 ----- 0.433 3.432 ----- -0.672 RESID 152 (K): -3.427 0.279 -0.852 -0.713 1.621 -0.020 RESID 153 (L): -1.121 0.387 -0.216 0.445 2.253 0.203 RESID 154 (S): 1.929 -0.309 -1.104 2.187 1.185 1.389 RESID 155 (I): -0.613 -0.024 -1.375 1.258 1.601 0.074 RESID 156 (P): ----- 0.078 0.572 1.008 1.767 ----- RESID 157 (V): 0.512 -0.415 -0.365 1.443 1.563 -1.542 RESID 158 (K): -0.760 -0.414 0.362 2.392 2.372 0.435 RESID 159 (K): -3.181 0.019 1.170 1.881 2.038 0.087 RESID 160 (R): 0.050 0.037 -0.214 2.386 1.857 -0.162 RESID 161 (M): -0.765 0.676 1.248 -0.446 -1.732 0.518 RESID 162 (A): 1.176 -0.037 0.803 1.999 0.728 -0.132 RESID 163 (L): 0.411 0.173 0.023 1.860 1.160 0.036 RESID 164 (L): 1.820 -0.095 1.039 4.572 1.407 1.365 RESID 165 (V): -1.030 0.108 0.636 2.740 1.450 0.838 RESID 166 (Q): 5.499 0.011 0.352 2.022 1.024 0.179 RESID 167 (E): -0.944 0.486 1.119 1.444 0.603 0.513 RESID 168 (L): 2.547 -0.410 3.890 3.313 2.366 0.792 RESID 169 (S): 4.627 -0.238 0.446 3.919 0.834 1.267 RESID 170 (S): -1.450 -0.225 -0.372 2.712 0.009 0.019 RESID 171 (H): -4.973 -1.672 -1.884 0.851 -2.000 -0.984 RESID 172 (R): -0.717 -0.205 1.346 1.340 0.577 0.453 RESID 173 (W): -2.083 -0.293 0.928 -0.656 2.288 -1.002 RESID 174 (D): -3.402 -0.116 0.020 0.723 0.987 0.063 RESID 175 (A): 1.478 0.085 1.942 1.769 1.062 -0.274 RESID 176 (A): 0.891 -0.029 0.320 2.378 0.500 0.170 RESID 177 (D): 0.129 -0.090 0.520 2.148 1.585 0.888 RESID 178 (D): -0.969 -0.090 1.029 1.867 1.272 0.781 RESID 179 (I): 6.207 -0.086 -0.562 3.242 2.312 0.418 RESID 180 (H): 4.253 -0.044 -1.479 1.080 -0.105 0.284 RESID 181 (R): 0.390 -0.798 0.204 1.656 1.249 0.126 RESID 182 (S): -0.815 -0.078 0.636 1.271 0.876 0.433 RESID 183 (L): 0.486 -0.001 -0.415 1.773 2.506 -0.124 RESID 184 (M): -1.327 -0.099 -1.887 -0.307 0.393 -0.923 RESID 185 (V): -0.406 0.012 1.567 1.600 2.001 -0.101 RESID 186 (D): -1.573 -0.168 0.552 0.650 1.944 0.561 RESID 187 (H): -0.871 0.208 1.339 1.614 1.710 -0.316 RESID 188 (V): 0.151 -0.086 1.399 3.670 0.618 -0.928 RESID 189 (T): 4.179 -0.231 1.678 4.928 0.960 -0.008 RESID 190 (E): -0.717 -0.045 1.128 2.225 1.896 0.092 RESID 191 (V): 15.432 0.556 1.487 -1.156 1.830 -0.321 RESID 192 (S): 1.917 -0.237 1.453 4.851 ----- -0.459 RESID 193 (Q): -2.422 -0.100 -0.685 1.565 1.490 0.717 RESID 194 (W): -6.699 0.199 1.769 -1.070 4.832 -0.572 RESID 195 (M): 5.982 0.113 -0.103 2.084 0.482 1.059 RESID 196 (V): -2.641 0.209 -0.161 -0.685 2.110 0.534 RESID 197 (G): 24.594 ----- -2.310 0.927 ----- -0.022 RESID 198 (V): -1.104 -0.157 -1.175 1.369 1.136 -0.287 RESID 199 (K): -0.222 -0.580 0.300 2.281 2.191 -0.135 RESID 200 (R): -2.642 0.188 -0.534 -0.704 1.012 -0.287 RESID 201 (L): -0.317 0.009 -0.887 1.501 2.187 0.084 RESID 202 (I): -1.432 -0.015 -0.699 3.332 2.710 0.425 RESID 203 (A): -2.264 -0.106 1.079 1.190 1.584 -0.510 RESID 204 (E): 1.375 -0.018 0.488 1.317 1.973 0.487 RESID 205 (K): 1.704 0.289 -0.159 1.305 0.244 0.584 RESID 206 (R): 1.620 -1.844 0.196 1.496 1.561 0.316 RESID 207 (S): 1.043 -0.322 0.380 2.462 1.393 -0.224 RESID 208 (L): -1.385 -0.312 -0.105 1.288 1.785 0.610 RESID 209 (F): -0.102 0.136 -0.645 1.356 3.147 0.080 RESID 210 (S): 0.728 0.077 0.034 -0.112 1.449 0.174 RESID 211 (E): 1.296 -0.229 1.224 3.801 3.098 0.691 RESID 212 (E): -3.396 -0.081 0.505 2.518 1.288 0.012 RESID 213 (A): 0.337 -0.190 1.933 2.233 1.215 -0.411 RESID 214 (A): -1.465 -0.209 1.653 2.541 1.888 -0.255 RESID 215 (N): -4.092 0.002 0.879 1.641 1.872 -0.455 RESID 216 (E): -4.334 -0.249 1.715 2.405 2.413 0.168 RESID 217 (E): 1.846 0.217 0.828 1.639 2.506 -0.337 RESID 218 (K): 4.579 0.061 0.374 0.527 1.857 0.075 RESID 219 (S): 2.510 -0.278 0.812 2.433 2.696 0.589 RESID 220 (A): 0.935 0.411 1.601 0.263 3.004 0.410 RESID 221 (A): 2.448 -0.438 0.511 3.170 -0.273 0.375 RESID 222 (T): 1.957 -0.410 -0.198 -0.356 1.628 -0.585 RESID 223 (A): 1.647 -0.623 1.576 1.586 1.939 0.429 RESID 224 (E): -2.025 0.090 -0.391 0.288 1.671 -0.168 RESID 225 (K): 0.704 0.042 -0.193 1.886 2.496 0.109 RESID 226 (N): 2.190 -0.518 4.238 3.515 2.149 -0.174 RESID 228 (T): ----- 0.075 -0.419 -0.959 1.691 ----- RESID 229 (I): 4.133 -0.066 3.806 2.107 -0.177 0.662 RESID 230 (P): ----- -0.276 -0.182 2.053 1.122 ----- RESID 231 (G): 1.608 ----- -1.045 1.415 ----- 0.409 RESID 232 (F): -3.256 0.057 -0.066 -0.899 1.652 0.058 RESID 233 (Q): 3.440 ----- -0.359 1.391 2.560 -0.101 RESID 234 (Q): -1.674 -0.210 0.405 0.951 2.635 -0.181 RESID 235 (A): 4.049 -0.177 -0.232 1.762 2.473 0.255 DATA CS_STAT_INFO N RMS: 4.058 ppm Count: 122 Average Difference: -0.533 +/- 4.040 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 132 Average Difference: 0.080 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 128 Average Difference: -0.364 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 2.104 ppm Count: 128 Average Difference: -1.684 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.763 ppm Count: 122 Average Difference: -1.465 +/- 0.984 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 122 Average Difference: -0.135 +/- 0.549 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.515 -0.036 RESID 107 (S): C 174.351 174.351 174.672 -0.321 RESID 107 (S): CA 59.866 59.866 59.357 0.509 RESID 107 (S): CB 65.266 65.266 63.402 1.864 RESID 108 (E): N 122.541 122.541 121.717 0.824 RESID 108 (E): HA 4.347 4.347 4.138 0.209 RESID 108 (E): C 175.869 175.869 174.677 1.192 RESID 108 (E): CA 57.652 57.652 55.897 1.756 RESID 108 (E): CB 31.700 31.700 30.179 1.521 RESID 108 (E): H 8.574 8.574 8.179 0.395 RESID 109 (A): N 125.664 125.664 126.961 -1.297 RESID 109 (A): HA 4.368 4.368 4.565 -0.197 RESID 109 (A): C 177.197 177.197 176.980 0.217 RESID 109 (A): CA 53.810 53.810 52.013 1.797 RESID 109 (A): CB 20.751 20.751 19.966 0.785 RESID 109 (A): H 8.410 8.410 8.348 0.062 RESID 110 (V): N 120.724 120.724 123.924 -3.200 RESID 110 (V): HA 4.335 4.335 4.306 0.029 RESID 110 (V): C 176.849 176.849 176.840 0.009 RESID 110 (V): CA 62.790 62.790 61.511 1.279 RESID 110 (V): CB 34.768 34.768 33.348 1.420 RESID 110 (V): H 8.473 8.473 8.622 -0.149 RESID 111 (M): N 125.208 125.208 127.123 -1.915 RESID 111 (M): HA 2.226 2.226 2.886 -0.660 RESID 111 (M): C 178.030 178.030 177.505 0.525 RESID 111 (M): CA 60.974 60.974 59.014 1.960 RESID 111 (M): CB 34.197 34.197 32.157 2.040 RESID 111 (M): H 8.509 8.509 8.858 -0.349 RESID 112 (E): N 118.056 118.056 118.576 -0.520 RESID 112 (E): HA 3.732 3.732 3.764 -0.032 RESID 112 (E): C 177.388 177.388 178.129 -0.741 RESID 112 (E): CA 62.098 62.098 59.792 2.306 RESID 112 (E): CB 30.496 30.496 29.112 1.384 RESID 112 (E): H 9.397 9.397 8.671 0.727 RESID 113 (D): N 117.095 117.095 118.897 -1.802 RESID 113 (D): HA 4.385 4.385 4.418 -0.033 RESID 113 (D): C 176.742 176.742 178.099 -1.357 RESID 113 (D): CA 57.619 57.619 56.497 1.122 RESID 113 (D): CB 42.069 42.069 40.687 1.382 RESID 113 (D): H 7.231 7.231 7.441 -0.210 RESID 114 (V): N 118.549 118.549 118.034 0.515 RESID 114 (V): HA 3.963 3.963 3.717 0.246 RESID 114 (V): C 175.643 175.643 177.317 -1.674 RESID 114 (V): CA 65.371 65.371 65.422 -0.051 RESID 114 (V): CB 33.922 33.922 31.862 2.060 RESID 114 (V): H 7.214 7.214 7.399 -0.185 RESID 115 (L): N 117.461 117.461 120.644 -3.183 RESID 115 (L): HA 3.890 3.890 3.969 -0.079 RESID 115 (L): C 178.973 178.973 177.987 0.986 RESID 115 (L): CA 57.497 57.497 57.566 -0.069 RESID 115 (L): CB 42.311 42.311 41.670 0.641 RESID 115 (L): H 8.019 8.019 7.689 0.330 RESID 116 (R): N 117.365 117.365 120.138 -2.773 RESID 116 (R): HA 4.292 4.292 4.222 0.070 RESID 116 (R): C 176.509 176.509 175.414 1.095 RESID 116 (R): CA 62.423 62.423 61.118 1.305 RESID 116 (R): CB 28.327 28.327 28.462 -0.135 RESID 116 (R): H 7.882 7.882 8.217 -0.335 RESID 117 (P): HA 4.434 4.434 4.387 0.047 RESID 117 (P): C 180.558 180.558 177.904 2.654 RESID 117 (P): CA 66.904 66.904 64.785 2.119 RESID 117 (P): CB 32.861 32.861 31.378 1.483 RESID 118 (L): N 117.046 117.046 119.584 -2.538 RESID 118 (L): HA 4.060 4.060 4.113 -0.053 RESID 118 (L): C 177.453 177.453 178.165 -0.712 RESID 118 (L): CA 59.318 59.318 56.844 2.474 RESID 118 (L): CB 42.719 42.719 41.553 1.166 RESID 118 (L): H 6.990 6.990 7.383 -0.393 RESID 119 (E): N 119.211 119.211 118.070 1.141 RESID 119 (E): HA 3.789 3.789 3.863 -0.074 RESID 119 (E): C 180.390 180.390 178.650 1.740 RESID 119 (E): CA 60.926 60.926 59.148 1.778 RESID 119 (E): CB 30.835 30.835 28.785 2.050 RESID 119 (E): H 8.451 8.451 8.371 0.080 RESID 120 (Q): N 119.767 119.767 120.748 -0.981 RESID 120 (Q): HA 3.981 3.981 4.335 -0.354 RESID 120 (Q): C 177.214 177.214 177.748 -0.534 RESID 120 (Q): CA 59.674 59.674 58.706 0.967 RESID 120 (Q): CB 29.900 29.900 28.204 1.696 RESID 120 (Q): H 8.579 8.579 7.991 0.588 RESID 121 (A): N 121.251 121.251 121.462 -0.211 RESID 121 (A): HA 4.302 4.302 4.076 0.226 RESID 121 (A): C 179.006 179.006 179.685 -0.679 RESID 121 (A): CA 56.106 56.106 54.875 1.231 RESID 121 (A): CB 18.796 18.796 18.041 0.755 RESID 121 (A): H 7.896 7.896 7.363 0.533 RESID 122 (L): N 118.681 118.681 119.222 -0.541 RESID 122 (L): HA 4.023 4.023 3.981 0.042 RESID 122 (L): C 178.678 178.678 179.275 -0.597 RESID 122 (L): CA 59.430 59.430 57.889 1.541 RESID 122 (L): CB 42.169 42.169 41.479 0.690 RESID 122 (L): H 7.949 7.949 7.615 0.334 RESID 123 (E): N 119.947 119.947 117.405 2.542 RESID 123 (E): HA 3.991 3.991 3.980 0.011 RESID 123 (E): C 179.753 179.753 177.222 2.531 RESID 123 (E): CA 60.882 60.882 59.062 1.820 RESID 123 (E): CB 29.848 29.848 29.361 0.487 RESID 123 (E): H 7.969 7.969 7.794 0.175 RESID 124 (D): N 118.471 118.471 118.087 0.384 RESID 124 (D): HA 4.354 4.354 4.600 -0.246 RESID 124 (D): C 177.642 177.642 178.188 -0.546 RESID 124 (D): CA 58.225 58.225 56.793 1.432 RESID 124 (D): CB 42.086 42.086 41.889 0.197 RESID 124 (D): H 8.294 8.294 7.516 0.778 RESID 125 (C): N 115.072 115.072 118.189 -3.117 RESID 125 (C): HA 4.285 4.285 4.528 -0.243 RESID 125 (C): C 176.051 176.051 175.747 0.304 RESID 125 (C): CA 63.028 63.028 59.547 3.481 RESID 125 (C): CB 28.398 28.398 27.774 0.624 RESID 125 (C): H 7.616 7.616 8.447 -0.831 RESID 126 (R): N 122.228 122.228 119.935 2.293 RESID 126 (R): HA 4.186 4.186 4.097 0.089 RESID 126 (R): C 177.484 177.484 176.316 1.168 RESID 126 (R): CA 60.709 60.709 56.757 3.952 RESID 126 (R): CB 30.886 30.886 30.337 0.549 RESID 126 (R): H 7.728 7.728 7.985 -0.257 RESID 127 (G): N 110.838 110.838 105.539 5.299 RESID 127 (G): C 173.625 173.625 173.630 -0.005 RESID 127 (G): CA 46.604 46.604 44.721 1.883 RESID 127 (G): H 8.899 8.899 7.542 1.357 RESID 128 (H): N 118.865 118.865 122.811 -3.946 RESID 128 (H): HA 4.622 4.622 4.395 0.227 RESID 128 (H): C 174.621 174.621 175.593 -0.972 RESID 128 (H): CA 58.533 58.533 57.081 1.452 RESID 128 (H): CB 32.277 32.277 29.194 3.083 RESID 128 (H): H 7.950 7.950 8.579 -0.629 RESID 129 (T): N 120.772 120.772 118.083 2.689 RESID 129 (T): HA 4.070 4.070 4.314 -0.244 RESID 129 (T): C 173.494 173.494 175.274 -1.780 RESID 129 (T): CA 64.464 64.464 62.720 1.744 RESID 129 (T): CB 70.755 70.755 69.639 1.116 RESID 129 (T): H 8.298 8.298 8.171 0.127 RESID 130 (R): N 126.026 126.026 120.784 5.242 RESID 130 (R): HA 4.143 4.143 4.375 -0.232 RESID 130 (R): C 178.098 178.098 176.782 1.316 RESID 130 (R): CA 58.467 58.467 55.773 2.694 RESID 130 (R): CB 32.071 32.071 30.469 1.602 RESID 130 (R): H 8.682 8.682 8.398 0.284 RESID 131 (K): HA 3.850 3.850 3.672 0.178 RESID 131 (K): C 177.640 177.640 176.807 0.833 RESID 131 (K): CA 62.341 62.341 59.593 2.748 RESID 131 (K): CB 34.132 34.132 30.141 3.991 RESID 132 (Q): N 115.737 115.737 118.819 -3.082 RESID 132 (Q): HA 4.087 4.087 4.040 0.047 RESID 132 (Q): C 178.892 178.892 177.368 1.524 RESID 132 (Q): CA 60.988 60.988 59.071 1.917 RESID 132 (Q): CB 29.818 29.818 28.636 1.182 RESID 132 (Q): H 9.043 9.043 7.952 1.091 RESID 133 (V): N 119.048 119.048 115.923 3.125 RESID 133 (V): HA 3.836 3.836 3.769 0.067 RESID 133 (V): C 178.466 178.466 177.498 0.968 RESID 133 (V): CA 66.668 66.668 65.663 1.005 RESID 133 (V): CB 33.027 33.027 30.773 2.253 RESID 133 (V): H 6.906 6.906 8.375 -1.469 RESID 134 (C): N 118.609 118.609 116.413 2.196 RESID 134 (C): HA 3.921 3.921 4.317 -0.396 RESID 134 (C): C 176.533 176.533 176.565 -0.032 RESID 134 (C): CA 65.595 65.595 61.114 4.481 RESID 134 (C): CB 27.855 27.855 27.542 0.313 RESID 134 (C): H 7.766 7.766 7.649 0.117 RESID 135 (D): N 119.650 119.650 122.497 -2.847 RESID 135 (D): HA 4.356 4.356 4.306 0.050 RESID 135 (D): C 178.622 178.622 177.743 0.879 RESID 135 (D): CA 58.458 58.458 57.910 0.548 RESID 135 (D): CB 41.014 41.014 41.085 -0.071 RESID 135 (D): H 8.955 8.955 7.789 1.166 RESID 136 (D): N 121.599 121.599 120.491 1.108 RESID 136 (D): HA 4.483 4.483 4.456 0.027 RESID 136 (D): C 178.367 178.367 178.799 -0.432 RESID 136 (D): CA 59.253 59.253 57.220 2.033 RESID 136 (D): CB 43.268 43.268 41.138 2.130 RESID 136 (D): H 7.593 7.593 8.361 -0.768 RESID 137 (I): N 118.951 118.951 119.348 -0.397 RESID 137 (I): HA 3.475 3.475 3.732 -0.257 RESID 137 (I): C 178.280 178.280 177.897 0.383 RESID 137 (I): CA 68.576 68.576 64.960 3.615 RESID 137 (I): CB 39.050 39.050 37.924 1.126 RESID 137 (I): H 8.427 8.427 7.687 0.740 RESID 138 (S): N 114.230 114.230 115.369 -1.139 RESID 138 (S): HA 4.039 4.039 4.135 -0.096 RESID 138 (S): C 177.587 177.587 176.793 0.794 RESID 138 (S): CA 63.972 63.972 61.787 2.185 RESID 138 (S): CB 67.648 67.648 63.039 4.609 RESID 138 (S): H 8.703 8.703 7.821 0.882 RESID 139 (R): N 120.733 120.733 121.399 -0.666 RESID 139 (R): HA 4.165 4.165 4.161 0.004 RESID 139 (R): C 179.544 179.544 178.620 0.924 RESID 139 (R): CA 60.826 60.826 57.706 3.120 RESID 139 (R): CB 31.689 31.689 29.922 1.767 RESID 139 (R): H 7.910 7.910 7.684 0.226 RESID 140 (R): N 119.560 119.560 120.486 -0.926 RESID 140 (R): HA 4.279 4.279 4.159 0.120 RESID 140 (R): C 178.626 178.626 178.297 0.329 RESID 140 (R): CA 60.440 60.440 58.150 2.290 RESID 140 (R): CB 31.195 31.195 29.393 1.802 RESID 140 (R): H 8.158 8.158 8.222 -0.064 RESID 141 (L): N 119.240 119.240 120.160 -0.920 RESID 141 (L): HA 4.029 4.029 3.958 0.071 RESID 141 (L): C 179.120 179.120 177.866 1.254 RESID 141 (L): CA 58.958 58.958 57.849 1.109 RESID 141 (L): CB 41.783 41.783 41.631 0.152 RESID 141 (L): H 8.920 8.920 8.198 0.722 RESID 142 (A): N 121.973 121.973 121.103 0.870 RESID 142 (A): HA 4.190 4.190 3.943 0.247 RESID 142 (A): C 180.545 180.545 179.555 0.990 RESID 142 (A): CA 56.403 56.403 54.784 1.619 RESID 142 (A): CB 18.985 18.985 17.989 0.996 RESID 142 (A): H 7.927 7.927 7.404 0.523 RESID 143 (L): N 120.856 120.856 120.395 0.461 RESID 143 (L): HA 3.970 3.970 3.971 -0.001 RESID 143 (L): C 178.453 178.453 178.439 0.014 RESID 143 (L): CA 59.113 59.113 57.284 1.829 RESID 143 (L): CB 43.463 43.463 42.009 1.454 RESID 143 (L): H 7.592 7.592 7.369 0.223 RESID 144 (L): N 122.265 122.265 119.242 3.023 RESID 144 (L): HA 3.045 3.045 3.069 -0.024 RESID 144 (L): C 177.353 177.353 178.416 -1.063 RESID 144 (L): CA 59.832 59.832 57.653 2.179 RESID 144 (L): CB 41.243 41.243 41.490 -0.248 RESID 144 (L): H 7.753 7.753 7.485 0.268 RESID 145 (Q): N 118.220 118.220 117.314 0.906 RESID 145 (Q): HA 3.776 3.776 3.809 -0.033 RESID 145 (Q): C 177.136 177.136 178.528 -1.392 RESID 145 (Q): CA 61.019 61.019 59.133 1.886 RESID 145 (Q): CB 29.422 29.422 28.157 1.265 RESID 145 (Q): H 8.016 8.016 7.687 0.329 RESID 146 (E): N 119.018 119.018 119.242 -0.224 RESID 146 (E): HA 4.002 4.002 3.964 0.038 RESID 146 (E): C 180.779 180.779 178.854 1.925 RESID 146 (E): CA 60.849 60.849 59.670 1.179 RESID 146 (E): CB 31.421 31.421 29.322 2.099 RESID 146 (E): H 8.170 8.170 7.484 0.686 RESID 147 (Q): N 120.239 120.239 118.263 1.976 RESID 147 (Q): HA 3.983 3.983 4.131 -0.148 RESID 147 (Q): C 177.859 177.859 178.433 -0.574 RESID 147 (Q): CA 60.919 60.919 58.114 2.805 RESID 147 (Q): CB 29.849 29.849 28.175 1.674 RESID 147 (Q): H 8.608 8.608 8.084 0.524 RESID 148 (W): N 121.895 121.895 120.682 1.213 RESID 148 (W): HA 3.992 3.992 4.330 -0.338 RESID 148 (W): C 181.352 181.352 176.899 4.453 RESID 148 (W): CA 61.600 61.600 60.965 0.635 RESID 148 (W): CB 29.397 29.397 29.147 0.250 RESID 148 (W): H 8.881 8.881 8.212 0.669 RESID 149 (A): N 123.550 123.550 120.591 2.959 RESID 149 (A): HA 4.339 4.339 4.476 -0.137 RESID 149 (A): C 179.414 179.414 179.396 0.018 RESID 149 (A): CA 56.420 56.420 54.479 1.941 RESID 149 (A): CB 19.553 19.553 18.883 0.670 RESID 149 (A): H 9.342 9.342 7.231 2.111 RESID 150 (G): N 128.876 128.876 107.185 21.691 RESID 150 (G): C 174.719 174.719 176.095 -1.376 RESID 150 (G): CA 46.410 46.410 45.811 0.599 RESID 150 (G): H 7.961 7.961 8.657 -0.696 RESID 151 (G): N 107.927 107.927 108.489 -0.562 RESID 151 (G): C 175.708 175.708 174.479 1.229 RESID 151 (G): CA 48.024 48.024 44.797 3.227 RESID 151 (G): H 7.792 7.792 7.593 0.199 RESID 152 (K): N 116.887 116.887 117.761 -0.874 RESID 152 (K): HA 4.340 4.340 3.880 0.460 RESID 152 (K): C 176.210 176.210 176.031 0.179 RESID 152 (K): CA 57.042 57.042 56.321 0.721 RESID 152 (K): CB 34.144 34.144 29.373 4.771 RESID 152 (K): H 8.222 8.222 7.708 0.514 RESID 153 (L): N 119.060 119.060 119.899 -0.839 RESID 153 (L): HA 4.848 4.848 4.095 0.753 RESID 153 (L): C 176.180 176.180 176.783 -0.603 RESID 153 (L): CA 54.428 54.428 55.314 -0.886 RESID 153 (L): CB 44.858 44.858 42.782 2.076 RESID 153 (L): H 8.009 8.009 7.457 0.552 RESID 154 (S): N 121.240 121.240 113.934 7.306 RESID 154 (S): HA 4.287 4.287 4.352 -0.065 RESID 154 (S): C 174.777 174.777 176.146 -1.369 RESID 154 (S): CA 59.173 59.173 57.393 1.780 RESID 154 (S): CB 66.026 66.026 64.677 1.349 RESID 154 (S): H 9.663 9.663 8.025 1.638 RESID 155 (I): N 120.889 120.889 122.136 -1.247 RESID 155 (I): HA 3.650 3.650 3.696 -0.046 RESID 155 (I): C 174.817 174.817 176.382 -1.565 RESID 155 (I): CA 68.001 68.001 66.251 1.750 RESID 155 (I): CB 37.115 37.115 35.850 1.265 RESID 155 (I): H 8.744 8.744 8.685 0.059 RESID 156 (P): HA 4.222 4.222 4.113 0.109 RESID 156 (P): C 179.249 179.249 178.926 0.323 RESID 156 (P): CA 67.321 67.321 66.217 1.104 RESID 156 (P): CB 32.698 32.698 30.725 1.973 RESID 157 (V): N 116.081 116.081 116.169 -0.088 RESID 157 (V): HA 3.246 3.246 3.706 -0.460 RESID 157 (V): C 177.458 177.458 178.082 -0.624 RESID 157 (V): CA 67.830 67.830 65.958 1.872 RESID 157 (V): CB 32.736 32.736 30.970 1.766 RESID 157 (V): H 6.543 6.543 7.812 -1.269 RESID 158 (K): N 119.683 119.683 120.365 -0.682 RESID 158 (K): HA 3.346 3.346 3.906 -0.560 RESID 158 (K): C 179.120 179.120 178.785 0.335 RESID 158 (K): CA 62.091 62.091 59.514 2.578 RESID 158 (K): CB 33.906 33.906 31.757 2.149 RESID 158 (K): H 7.678 7.678 7.619 0.059 RESID 159 (K): N 117.028 117.028 119.963 -2.935 RESID 159 (K): HA 3.994 3.994 4.015 -0.021 RESID 159 (K): C 180.318 180.318 179.338 0.980 RESID 159 (K): CA 61.186 61.186 59.109 2.077 RESID 159 (K): CB 34.228 34.228 32.324 1.904 RESID 159 (K): H 8.481 8.481 8.339 0.142 RESID 160 (R): N 118.837 118.837 118.766 0.071 RESID 160 (R): HA 4.111 4.111 4.137 -0.026 RESID 160 (R): C 178.789 178.789 178.880 -0.091 RESID 160 (R): CA 60.886 60.886 58.455 2.431 RESID 160 (R): CB 31.761 31.761 29.981 1.780 RESID 160 (R): H 8.112 8.112 8.261 -0.149 RESID 161 (M): N 118.107 118.107 119.246 -1.139 RESID 161 (M): HA 4.886 4.886 4.246 0.640 RESID 161 (M): C 178.599 178.599 177.305 1.294 RESID 161 (M): CA 56.947 56.947 57.210 -0.263 RESID 161 (M): CB 30.642 30.642 32.256 -1.614 RESID 161 (M): H 8.642 8.642 7.827 0.815 RESID 162 (A): N 122.349 122.349 121.588 0.761 RESID 162 (A): HA 4.182 4.182 4.090 0.092 RESID 162 (A): C 180.324 180.324 179.259 1.065 RESID 162 (A): CA 56.796 56.796 54.814 1.982 RESID 162 (A): CB 18.756 18.756 18.428 0.328 RESID 162 (A): H 8.058 8.058 8.053 0.005 RESID 163 (L): N 119.486 119.486 119.046 0.440 RESID 163 (L): HA 4.197 4.197 4.052 0.145 RESID 163 (L): C 178.571 178.571 178.440 0.131 RESID 163 (L): CA 59.049 59.049 56.948 2.101 RESID 163 (L): CB 42.902 42.902 41.884 1.018 RESID 163 (L): H 7.491 7.491 7.464 0.027 RESID 164 (L): N 122.488 122.488 120.752 1.736 RESID 164 (L): HA 3.829 3.829 3.945 -0.116 RESID 164 (L): C 179.708 179.708 178.499 1.209 RESID 164 (L): CA 62.588 62.588 57.979 4.609 RESID 164 (L): CB 43.391 43.391 42.002 1.389 RESID 164 (L): H 8.752 8.752 7.381 1.371 RESID 165 (V): N 115.510 115.510 116.531 -1.021 RESID 165 (V): HA 3.746 3.746 3.696 0.050 RESID 165 (V): C 178.030 178.030 177.810 0.220 RESID 165 (V): CA 68.299 68.299 65.737 2.562 RESID 165 (V): CB 32.984 32.984 31.021 1.963 RESID 165 (V): H 8.359 8.359 7.552 0.807 RESID 166 (Q): N 123.522 123.522 117.245 6.277 RESID 166 (Q): HA 4.123 4.123 4.076 0.047 RESID 166 (Q): C 179.298 179.298 177.981 1.317 RESID 166 (Q): CA 60.447 60.447 58.331 2.116 RESID 166 (Q): CB 29.702 29.702 28.681 1.021 RESID 166 (Q): H 7.814 7.814 7.394 0.420 RESID 167 (E): N 119.540 119.540 117.789 1.751 RESID 167 (E): HA 4.568 4.568 4.216 0.352 RESID 167 (E): C 179.546 179.546 179.114 0.432 RESID 167 (E): CA 59.592 59.592 57.057 2.535 RESID 167 (E): CB 29.745 29.745 29.712 0.033 RESID 167 (E): H 8.235 8.235 7.597 0.638 RESID 168 (L): N 120.668 120.668 120.494 0.174 RESID 168 (L): HA 3.742 3.742 4.084 -0.342 RESID 168 (L): C 180.824 180.824 177.111 3.713 RESID 168 (L): CA 59.810 59.810 56.847 2.962 RESID 168 (L): CB 44.339 44.339 42.142 2.197 RESID 168 (L): H 8.606 8.606 7.756 0.850 RESID 169 (S): N 116.809 116.809 110.772 6.037 RESID 169 (S): HA 4.171 4.171 4.347 -0.176 RESID 169 (S): C 174.826 174.826 174.479 0.347 RESID 169 (S): CA 62.924 62.924 58.546 4.378 RESID 169 (S): CB 64.451 64.451 63.547 0.904 RESID 169 (S): H 8.771 8.771 7.782 0.989 RESID 170 (S): N 114.550 114.550 116.695 -2.145 RESID 170 (S): HA 4.217 4.217 4.362 -0.145 RESID 170 (S): C 172.334 172.334 173.177 -0.843 RESID 170 (S): CA 59.713 59.713 56.576 3.137 RESID 170 (S): CB 64.736 64.736 64.252 0.484 RESID 170 (S): H 7.235 7.235 7.422 -0.187 RESID 171 (H): N 113.323 113.323 119.645 -6.322 RESID 171 (H): HA 2.083 2.083 3.814 -1.731 RESID 171 (H): C 173.019 173.019 174.285 -1.266 RESID 171 (H): CA 56.195 56.195 55.589 0.606 RESID 171 (H): CB 27.171 27.171 29.117 -1.946 RESID 171 (H): H 7.478 7.478 8.520 -1.042 RESID 172 (R): N 120.421 120.421 121.260 -0.839 RESID 172 (R): HA 4.190 4.190 4.314 -0.124 RESID 172 (R): C 176.406 176.406 175.186 1.220 RESID 172 (R): CA 56.224 56.224 55.224 1.000 RESID 172 (R): CB 28.760 28.760 28.296 0.464 RESID 172 (R): H 7.778 7.778 7.075 0.703 RESID 173 (W): N 119.398 119.398 120.999 -1.601 RESID 173 (W): HA 4.077 4.077 4.337 -0.260 RESID 173 (W): C 178.610 178.610 177.394 1.216 RESID 173 (W): CA 59.805 59.805 59.412 0.393 RESID 173 (W): CB 31.826 31.826 29.496 2.330 RESID 173 (W): H 6.458 6.458 7.379 -0.921 RESID 174 (D): N 116.076 116.076 118.125 -2.049 RESID 174 (D): HA 4.395 4.395 4.546 -0.151 RESID 174 (D): C 178.097 178.097 177.595 0.502 RESID 174 (D): CA 58.603 58.603 57.197 1.406 RESID 174 (D): CB 41.348 41.348 40.556 0.791 RESID 174 (D): H 8.632 8.632 8.672 -0.040 RESID 175 (A): N 123.837 123.837 121.261 2.576 RESID 175 (A): HA 4.225 4.225 4.445 -0.220 RESID 175 (A): C 181.054 181.054 178.896 2.158 RESID 175 (A): CA 56.230 56.230 53.533 2.697 RESID 175 (A): CB 19.422 19.422 18.711 0.711 RESID 175 (A): H 7.813 7.813 7.435 0.378 RESID 176 (A): N 120.251 120.251 122.057 -1.806 RESID 176 (A): HA 4.084 4.084 4.123 -0.039 RESID 176 (A): C 179.002 179.002 178.355 0.647 RESID 176 (A): CA 56.892 56.892 54.532 2.360 RESID 176 (A): CB 19.135 19.135 18.661 0.474 RESID 176 (A): H 8.160 8.160 7.627 0.533 RESID 177 (D): N 118.563 118.563 117.444 1.119 RESID 177 (D): HA 4.623 4.623 4.710 -0.087 RESID 177 (D): C 178.875 178.875 177.561 1.314 RESID 177 (D): CA 58.921 58.921 56.404 2.517 RESID 177 (D): CB 43.043 43.043 41.071 1.972 RESID 177 (D): H 8.698 8.698 8.172 0.526 RESID 178 (D): N 119.854 119.854 121.395 -1.541 RESID 178 (D): HA 4.361 4.361 4.403 -0.042 RESID 178 (D): C 179.303 179.303 178.161 1.142 RESID 178 (D): CA 59.077 59.077 57.197 1.880 RESID 178 (D): CB 42.178 42.178 41.042 1.136 RESID 178 (D): H 8.549 8.549 7.679 0.870 RESID 179 (I): N 121.160 121.160 117.491 3.669 RESID 179 (I): HA 3.811 3.811 3.793 0.018 RESID 179 (I): C 176.483 176.483 177.016 -0.533 RESID 179 (I): CA 66.453 66.453 63.916 2.537 RESID 179 (I): CB 39.172 39.172 36.488 2.684 RESID 179 (I): H 7.785 7.785 7.480 0.305 RESID 180 (H): N 123.662 123.662 119.743 3.919 RESID 180 (H): HA 4.296 4.296 4.348 -0.052 RESID 180 (H): C 176.309 176.309 178.099 -1.790 RESID 180 (H): CA 61.684 61.684 60.412 1.272 RESID 180 (H): CB 29.366 29.366 29.147 0.219 RESID 180 (H): H 8.159 8.159 7.821 0.338 RESID 181 (R): N 120.178 120.178 119.249 0.929 RESID 181 (R): HA 3.278 3.278 4.054 -0.776 RESID 181 (R): C 179.106 179.106 178.560 0.546 RESID 181 (R): CA 61.203 61.203 59.706 1.497 RESID 181 (R): CB 31.293 31.293 30.042 1.251 RESID 181 (R): H 8.069 8.069 8.175 -0.106 RESID 182 (S): N 114.683 114.683 113.720 0.963 RESID 182 (S): HA 4.251 4.251 4.394 -0.143 RESID 182 (S): C 176.845 176.845 176.113 0.732 RESID 182 (S): CA 62.484 62.484 61.017 1.467 RESID 182 (S): CB 64.001 64.001 63.006 0.995 RESID 182 (S): H 7.932 7.932 7.425 0.507 RESID 183 (L): N 123.930 123.930 122.932 0.998 RESID 183 (L): HA 4.134 4.134 4.202 -0.068 RESID 183 (L): C 178.157 178.157 178.852 -0.695 RESID 183 (L): CA 59.734 59.734 58.058 1.676 RESID 183 (L): CB 44.324 44.324 41.907 2.417 RESID 183 (L): H 8.018 8.018 8.516 -0.498 RESID 184 (M): N 115.741 115.741 118.023 -2.282 RESID 184 (M): HA 4.062 4.062 4.182 -0.120 RESID 184 (M): C 176.846 176.846 178.700 -1.854 RESID 184 (M): CA 57.300 57.300 58.103 -0.803 RESID 184 (M): CB 32.309 32.309 31.742 0.567 RESID 184 (M): H 7.595 7.595 8.463 -0.868 RESID 185 (V): N 116.853 116.853 116.485 0.368 RESID 185 (V): HA 3.841 3.841 3.957 -0.116 RESID 185 (V): C 178.329 178.329 177.143 1.186 RESID 185 (V): CA 66.402 66.402 64.554 1.848 RESID 185 (V): CB 33.923 33.923 31.652 2.271 RESID 185 (V): H 7.394 7.394 7.492 -0.098 RESID 186 (D): N 117.411 117.411 120.782 -3.371 RESID 186 (D): HA 4.424 4.424 4.470 -0.046 RESID 186 (D): C 177.211 177.211 176.424 0.787 RESID 186 (D): CA 57.537 57.537 56.045 1.492 RESID 186 (D): CB 43.841 43.841 42.364 1.477 RESID 186 (D): H 8.087 8.087 7.809 0.278 RESID 187 (H): N 117.650 117.650 116.391 1.259 RESID 187 (H): HA 5.043 5.043 4.780 0.263 RESID 187 (H): C 176.373 176.373 174.125 2.248 RESID 187 (H): CA 56.476 56.476 55.101 1.375 RESID 187 (H): CB 31.746 31.746 30.458 1.288 RESID 187 (H): H 8.053 8.053 8.080 -0.027 RESID 188 (V): N 120.582 120.582 122.070 -1.488 RESID 188 (V): HA 3.841 3.841 3.679 0.162 RESID 188 (V): C 176.611 176.611 176.507 0.104 RESID 188 (V): CA 67.293 67.293 65.912 1.381 RESID 188 (V): CB 32.759 32.759 32.173 0.586 RESID 188 (V): H 7.223 7.223 8.347 -1.124 RESID 189 (T): N 113.382 113.382 114.212 -0.830 RESID 189 (T): HA 4.160 4.160 4.051 0.110 RESID 189 (T): C 176.737 176.737 176.608 0.129 RESID 189 (T): CA 66.508 66.508 65.430 1.079 RESID 189 (T): CB 69.823 69.823 68.472 1.351 RESID 189 (T): H 7.942 7.942 8.356 -0.414 RESID 190 (E): N 119.757 119.757 119.745 0.012 RESID 190 (E): HA 4.505 4.505 4.250 0.255 RESID 190 (E): C 178.280 178.280 177.682 0.598 RESID 190 (E): CA 59.759 59.759 58.589 1.170 RESID 190 (E): CB 33.698 33.698 29.392 4.306 RESID 190 (E): H 7.844 7.844 8.593 -0.749 RESID 191 (V): N 130.934 130.934 111.320 19.614 RESID 191 (V): HA 4.102 4.102 3.348 0.754 RESID 191 (V): C 177.623 177.623 176.295 1.328 RESID 191 (V): CA 60.981 60.981 60.767 0.214 RESID 191 (V): CB 33.643 33.643 32.206 1.437 RESID 191 (V): H 7.251 7.251 7.347 -0.096 RESID 192 (S): N 116.247 116.247 116.759 -0.512 RESID 192 (S): HA 3.912 3.912 3.910 0.002 RESID 192 (S): C 176.209 176.209 175.742 0.467 RESID 192 (S): CA 64.177 64.177 60.860 3.317 RESID 192 (S): H 7.732 7.732 7.613 0.119 RESID 193 (Q): N 118.123 118.123 120.106 -1.983 RESID 193 (Q): HA 4.218 4.218 4.197 0.021 RESID 193 (Q): C 176.668 176.668 177.073 -0.405 RESID 193 (Q): CA 60.004 60.004 57.677 2.327 RESID 193 (Q): CB 30.771 30.771 28.916 1.855 RESID 193 (Q): H 8.595 8.595 8.295 0.300 RESID 194 (W): N 111.239 111.239 114.810 -3.571 RESID 194 (W): HA 5.083 5.083 5.091 -0.008 RESID 194 (W): C 179.192 179.192 176.790 2.402 RESID 194 (W): CA 56.589 56.589 56.282 0.307 RESID 194 (W): CB 33.542 33.542 29.915 3.627 RESID 194 (W): H 6.891 6.891 7.062 -0.171 RESID 195 (M): N 125.135 125.135 120.574 4.561 RESID 195 (M): HA 4.435 4.435 4.407 0.028 RESID 195 (M): C 177.344 177.344 177.721 -0.377 RESID 195 (M): CA 59.666 59.666 58.070 1.596 RESID 195 (M): CB 31.535 31.535 31.669 -0.134 RESID 195 (M): H 8.255 8.255 7.323 0.932 RESID 196 (V): N 117.564 117.564 116.580 0.984 RESID 196 (V): HA 3.845 3.845 3.830 0.015 RESID 196 (V): C 177.994 177.994 177.884 0.110 RESID 196 (V): CA 66.868 66.868 65.662 1.206 RESID 196 (V): CB 33.021 33.021 30.692 2.329 RESID 196 (V): H 8.116 8.116 7.599 0.517 RESID 197 (G): N 131.356 131.356 108.466 22.890 RESID 197 (G): C 173.921 173.921 176.109 -2.188 RESID 197 (G): CA 48.221 48.221 47.264 0.957 RESID 197 (G): H 7.731 7.731 7.567 0.164 RESID 198 (V): N 122.081 122.081 123.148 -1.067 RESID 198 (V): HA 3.575 3.575 3.661 -0.086 RESID 198 (V): C 176.638 176.638 177.832 -1.194 RESID 198 (V): CA 67.989 67.989 66.843 1.146 RESID 198 (V): CB 33.056 33.056 31.785 1.271 RESID 198 (V): H 7.215 7.215 7.793 -0.578 RESID 199 (K): N 119.054 119.054 118.917 0.137 RESID 199 (K): HA 3.401 3.401 4.350 -0.949 RESID 199 (K): C 178.762 178.762 178.993 -0.231 RESID 199 (K): CA 61.034 61.034 58.706 2.328 RESID 199 (K): CB 33.437 33.437 31.644 1.793 RESID 199 (K): H 8.372 8.372 7.588 0.784 RESID 200 (R): N 117.982 117.982 119.951 -1.969 RESID 200 (R): HA 4.189 4.189 4.105 0.084 RESID 200 (R): C 177.288 177.288 178.489 -1.201 RESID 200 (R): CA 58.651 58.651 57.928 0.723 RESID 200 (R): CB 31.182 31.182 29.286 1.896 RESID 200 (R): H 7.690 7.690 8.021 -0.331 RESID 201 (L): N 120.496 120.496 121.618 -1.122 RESID 201 (L): HA 3.970 3.970 3.960 0.010 RESID 201 (L): C 177.943 177.943 178.728 -0.785 RESID 201 (L): CA 59.517 59.517 58.109 1.408 RESID 201 (L): CB 43.866 43.866 41.623 2.243 RESID 201 (L): H 8.033 8.033 8.343 -0.310 RESID 202 (I): N 117.561 117.561 119.007 -1.446 RESID 202 (I): HA 3.381 3.381 3.328 0.053 RESID 202 (I): C 176.655 176.655 177.367 -0.712 RESID 202 (I): CA 67.813 67.813 64.401 3.412 RESID 202 (I): CB 40.107 40.107 37.468 2.639 RESID 202 (I): H 8.032 8.032 7.725 0.307 RESID 203 (A): N 119.489 119.489 121.683 -2.194 RESID 203 (A): HA 3.876 3.876 3.901 -0.025 RESID 203 (A): C 181.084 181.084 179.829 1.255 RESID 203 (A): CA 56.508 56.508 55.338 1.170 RESID 203 (A): CB 19.706 19.706 18.238 1.468 RESID 203 (A): H 7.226 7.226 8.061 -0.835 RESID 204 (E): N 118.609 118.609 117.564 1.045 RESID 204 (E): HA 3.971 3.971 4.089 -0.118 RESID 204 (E): C 179.562 179.562 179.108 0.454 RESID 204 (E): CA 59.757 59.757 58.219 1.538 RESID 204 (E): CB 31.102 31.102 29.170 1.932 RESID 204 (E): H 8.791 8.791 8.044 0.747 RESID 205 (K): N 121.131 121.131 119.067 2.064 RESID 205 (K): HA 3.808 3.808 3.642 0.166 RESID 205 (K): C 178.200 178.200 178.534 -0.334 RESID 205 (K): CA 59.495 59.495 57.984 1.511 RESID 205 (K): CB 31.510 31.510 30.887 0.623 RESID 205 (K): H 8.476 8.476 7.791 0.685 RESID 206 (R): N 119.385 119.385 118.019 1.366 RESID 206 (R): HA 2.347 2.347 4.410 -2.063 RESID 206 (R): C 178.458 178.458 178.505 -0.047 RESID 206 (R): CA 60.100 60.100 58.659 1.441 RESID 206 (R): CB 31.317 31.317 29.848 1.470 RESID 206 (R): H 7.856 7.856 7.617 0.239 RESID 207 (S): N 113.946 113.946 113.751 0.195 RESID 207 (S): HA 4.142 4.142 4.538 -0.396 RESID 207 (S): C 176.074 176.074 176.304 -0.230 RESID 207 (S): CA 62.047 62.047 60.118 1.929 RESID 207 (S): CB 64.679 64.679 63.889 0.790 RESID 207 (S): H 7.454 7.454 7.717 -0.263 RESID 208 (L): N 122.148 122.148 124.157 -2.009 RESID 208 (L): HA 3.798 3.798 4.156 -0.358 RESID 208 (L): C 177.749 177.749 177.773 -0.024 RESID 208 (L): CA 58.072 58.072 56.465 1.607 RESID 208 (L): CB 43.456 43.456 40.656 2.800 RESID 208 (L): H 7.551 7.551 7.935 -0.384 RESID 209 (F): N 118.533 118.533 118.582 -0.049 RESID 209 (F): HA 4.463 4.463 4.087 0.376 RESID 209 (F): C 176.401 176.401 177.903 -1.502 RESID 209 (F): CA 60.448 60.448 60.839 -0.391 RESID 209 (F): CB 41.175 41.175 37.949 3.227 RESID 209 (F): H 7.777 7.777 7.806 -0.029 RESID 210 (S): N 115.725 115.725 114.729 0.996 RESID 210 (S): HA 4.416 4.416 4.268 0.148 RESID 210 (S): C 175.089 175.089 175.907 -0.818 RESID 210 (S): CA 60.629 60.629 61.361 -0.732 RESID 210 (S): CB 65.265 65.265 63.277 1.988 RESID 210 (S): H 7.880 7.880 7.839 0.041 RESID 211 (E): N 122.913 122.913 121.153 1.760 RESID 211 (E): HA 4.246 4.246 4.504 -0.258 RESID 211 (E): C 177.126 177.126 175.843 1.283 RESID 211 (E): CA 58.603 58.603 55.230 3.373 RESID 211 (E): CB 31.587 31.587 27.722 3.865 RESID 211 (E): H 8.313 8.313 7.763 0.550 RESID 212 (E): N 120.869 120.869 118.817 2.052 RESID 212 (E): HA 4.237 4.237 4.093 0.144 RESID 212 (E): C 177.072 177.072 176.280 0.792 RESID 212 (E): CA 58.682 58.682 58.204 0.478 RESID 212 (E): CB 31.542 31.542 29.832 1.710 RESID 212 (E): H 8.255 8.255 7.792 0.463 RESID 213 (A): N 124.270 124.270 122.294 1.976 RESID 213 (A): HA 4.226 4.226 4.600 -0.374 RESID 213 (A): C 178.127 178.127 176.103 2.024 RESID 213 (A): CA 54.430 54.430 50.794 3.636 RESID 213 (A): CB 20.229 20.229 20.644 -0.415 RESID 213 (A): H 8.179 8.179 7.790 0.389 RESID 214 (A): N 122.462 122.462 125.163 -2.701 RESID 214 (A): HA 4.312 4.312 4.197 0.115 RESID 214 (A): C 178.006 178.006 177.292 0.714 RESID 214 (A): CA 54.214 54.214 52.156 2.058 RESID 214 (A): CB 20.391 20.391 18.375 2.016 RESID 214 (A): H 8.111 8.111 8.635 -0.524 RESID 215 (N): N 117.716 117.716 123.506 -5.790 RESID 215 (N): HA 4.660 4.660 4.455 0.205 RESID 215 (N): C 175.710 175.710 176.269 -0.559 RESID 215 (N): CA 54.819 54.819 54.612 0.207 RESID 215 (N): CB 40.395 40.395 38.712 1.683 RESID 215 (N): H 8.249 8.249 8.731 -0.482 RESID 216 (E): N 121.563 121.563 115.658 5.905 RESID 216 (E): HA 4.244 4.244 4.147 0.097 RESID 216 (E): C 176.856 176.856 177.308 -0.452 RESID 216 (E): CA 58.160 58.160 57.672 0.488 RESID 216 (E): CB 31.800 31.800 29.469 2.331 RESID 216 (E): H 8.306 8.306 8.582 -0.276 RESID 217 (E): N 121.915 121.915 121.297 0.618 RESID 217 (E): HA 4.233 4.233 4.447 -0.214 RESID 217 (E): C 177.015 177.015 175.664 1.351 RESID 217 (E): CA 58.421 58.421 55.906 2.515 RESID 217 (E): CB 31.490 31.490 29.472 2.018 RESID 217 (E): H 8.368 8.368 7.685 0.683 RESID 218 (K): N 122.104 122.104 122.411 -0.307 RESID 218 (K): HA 4.330 4.330 4.502 -0.172 RESID 218 (K): C 177.018 177.018 176.951 0.067 RESID 218 (K): CA 57.988 57.988 56.911 1.077 RESID 218 (K): CB 34.350 34.350 33.190 1.160 RESID 218 (K): H 8.280 8.280 8.031 0.249 RESID 219 (S): N 116.631 116.631 115.911 0.720 RESID 219 (S): HA 4.406 4.406 4.538 -0.132 RESID 219 (S): C 174.738 174.738 174.470 0.268 RESID 219 (S): CA 60.021 60.021 59.871 0.150 RESID 219 (S): CB 65.267 65.267 64.032 1.235 RESID 219 (S): H 8.283 8.283 8.611 -0.328 RESID 220 (A): N 125.911 125.911 121.472 4.439 RESID 220 (A): HA 4.324 4.324 4.551 -0.227 RESID 220 (A): C 177.791 177.791 176.129 1.662 RESID 220 (A): CA 54.145 54.145 51.952 2.193 RESID 220 (A): CB 20.591 20.591 18.332 2.259 RESID 220 (A): H 8.302 8.302 8.119 0.183 RESID 221 (A): N 122.782 122.782 121.537 1.245 RESID 221 (A): HA 4.309 4.309 4.502 -0.193 RESID 221 (A): C 178.245 178.245 178.028 0.217 RESID 221 (A): CA 54.262 54.262 52.458 1.804 RESID 221 (A): CB 20.620 20.620 18.672 1.948 RESID 221 (A): H 8.210 8.210 8.133 0.077 RESID 222 (T): N 112.645 112.645 113.029 -0.384 RESID 222 (T): HA 3.899 3.899 4.292 -0.393 RESID 222 (T): C 174.483 174.483 175.195 -0.712 RESID 222 (T): CA 63.151 63.151 61.514 1.637 RESID 222 (T): CB 71.228 71.228 69.424 1.804 RESID 222 (T): H 7.998 7.998 7.745 0.253 RESID 223 (A): N 125.917 125.917 123.098 2.819 RESID 223 (A): HA 3.891 3.891 4.044 -0.153 RESID 223 (A): C 177.895 177.895 177.389 0.506 RESID 223 (A): CA 53.927 53.927 52.979 0.948 RESID 223 (A): CB 20.693 20.693 16.527 4.166 RESID 223 (A): H 8.181 8.181 8.323 -0.142 RESID 224 (E): N 119.990 119.990 116.957 3.033 RESID 224 (E): HA 4.251 4.251 4.041 0.210 RESID 224 (E): C 176.798 176.798 176.680 0.118 RESID 224 (E): CA 57.788 57.788 57.558 0.230 RESID 224 (E): CB 31.642 31.642 29.992 1.650 RESID 224 (E): H 8.310 8.310 8.331 -0.021 RESID 225 (K): N 122.724 122.724 120.774 1.950 RESID 225 (K): HA 4.335 4.335 4.406 -0.071 RESID 225 (K): C 175.295 175.295 175.496 -0.201 RESID 225 (K): CA 57.750 57.750 55.689 2.061 RESID 225 (K): CB 34.542 34.542 32.720 1.822 RESID 225 (K): H 8.305 8.305 7.862 0.443 RESID 226 (N): N 125.816 125.816 123.304 2.512 RESID 226 (N): HA 4.344 4.344 4.902 -0.558 RESID 226 (N): C 179.528 179.528 173.985 5.543 RESID 226 (N): CA 55.994 55.994 52.566 3.428 RESID 226 (N): CB 41.905 41.905 39.817 2.088 RESID 226 (N): H 8.062 8.062 8.691 -0.629 RESID 228 (T): HA 4.276 4.276 4.322 -0.046 RESID 228 (T): C 174.370 174.370 174.752 -0.382 RESID 228 (T): CA 63.277 63.277 63.051 0.226 RESID 228 (T): CB 71.182 71.182 69.578 1.604 RESID 229 (I): N 126.027 126.027 120.591 5.436 RESID 229 (I): HA 4.452 4.452 4.539 -0.087 RESID 229 (I): C 178.025 178.025 174.422 3.603 RESID 229 (I): CA 60.050 60.050 58.386 1.664 RESID 229 (I): CB 40.141 40.141 39.448 0.693 RESID 229 (I): H 8.511 8.511 7.739 0.772 RESID 230 (P): HA 4.374 4.374 4.744 -0.370 RESID 230 (P): C 177.348 177.348 177.377 -0.029 RESID 230 (P): CA 65.121 65.121 63.151 1.970 RESID 230 (P): CB 33.446 33.446 32.937 0.509 RESID 231 (G): N 109.510 109.510 108.071 1.439 RESID 231 (G): C 174.036 174.036 174.294 -0.258 RESID 231 (G): CA 46.704 46.704 45.252 1.452 RESID 231 (G): H 8.449 8.449 8.539 -0.090 RESID 232 (F): N 120.159 120.159 118.946 1.213 RESID 232 (F): HA 4.549 4.549 4.694 -0.145 RESID 232 (F): C 175.554 175.554 174.802 0.752 RESID 232 (F): CA 59.382 59.382 58.604 0.778 RESID 232 (F): CB 41.332 41.332 40.436 0.896 RESID 232 (F): H 8.027 8.027 7.780 0.247 RESID 233 (Q): N 122.826 122.826 120.917 1.909 RESID 233 (Q): C 175.121 175.121 175.897 -0.776 RESID 233 (Q): CA 56.979 56.979 54.104 2.875 RESID 233 (Q): CB 31.049 31.049 27.412 3.637 RESID 233 (Q): H 8.244 8.244 8.411 -0.167 RESID 234 (Q): N 122.191 122.191 120.648 1.543 RESID 234 (Q): HA 4.241 4.241 3.762 0.479 RESID 234 (Q): C 175.406 175.406 175.459 -0.053 RESID 234 (Q): CA 57.204 57.204 58.130 -0.926 RESID 234 (Q): CB 31.589 31.589 27.440 4.149 RESID 234 (Q): H 8.302 8.302 8.763 -0.461 RESID 235 (A): N 126.651 126.651 119.987 6.664 RESID 235 (A): HA 4.369 4.369 4.602 -0.233 RESID 235 (A): C 176.730 176.730 176.078 0.652 RESID 235 (A): CA 53.867 53.867 52.266 1.601 RESID 235 (A): CB 20.976 20.976 21.042 -0.066 RESID 235 (A): H 8.419 8.419 8.183 0.236 N HA C CA CB H RESID 108 (E): 0.824 0.209 1.192 1.756 1.521 0.395 RESID 109 (A): -1.297 -0.197 0.217 1.797 0.785 0.062 RESID 110 (V): -3.200 0.029 0.009 1.279 1.420 -0.149 RESID 111 (M): -1.915 -0.660 0.525 1.960 2.040 -0.349 RESID 112 (E): -0.520 -0.032 -0.741 2.306 1.384 0.727 RESID 113 (D): -1.802 -0.033 -1.357 1.122 1.382 -0.210 RESID 114 (V): 0.515 0.246 -1.674 -0.051 2.060 -0.185 RESID 115 (L): -3.183 -0.079 0.986 -0.069 0.641 0.330 RESID 116 (R): -2.773 0.070 1.095 1.305 -0.135 -0.335 RESID 117 (P): ----- 0.047 2.654 2.119 1.483 ----- RESID 118 (L): -2.538 -0.053 -0.712 2.474 1.166 -0.393 RESID 119 (E): 1.141 -0.074 1.740 1.778 2.050 0.080 RESID 120 (Q): -0.981 -0.354 -0.534 0.967 1.696 0.588 RESID 121 (A): -0.211 0.226 -0.679 1.231 0.755 0.533 RESID 122 (L): -0.541 0.042 -0.597 1.541 0.690 0.334 RESID 123 (E): 2.542 0.011 2.531 1.820 0.487 0.175 RESID 124 (D): 0.384 -0.246 -0.546 1.432 0.197 0.778 RESID 125 (C): -3.117 -0.243 0.304 3.481 0.624 -0.831 RESID 126 (R): 2.293 0.089 1.168 3.952 0.549 -0.257 RESID 127 (G): 5.299 ----- -0.005 1.883 ----- 1.357 RESID 128 (H): -3.946 0.227 -0.972 1.452 3.083 -0.629 RESID 129 (T): 2.689 -0.244 -1.780 1.744 1.116 0.127 RESID 130 (R): 5.242 -0.232 1.316 2.694 1.602 0.284 RESID 131 (K): ----- 0.178 0.833 2.748 3.991 ----- RESID 132 (Q): -3.082 0.047 1.524 1.917 1.182 1.091 RESID 133 (V): 3.125 0.067 0.968 1.005 2.253 -1.469 RESID 134 (C): 2.196 -0.396 -0.032 4.481 0.313 0.117 RESID 135 (D): -2.847 0.050 0.879 0.548 -0.071 1.166 RESID 136 (D): 1.108 0.027 -0.432 2.033 2.130 -0.768 RESID 137 (I): -0.397 -0.257 0.383 3.615 1.126 0.740 RESID 138 (S): -1.139 -0.096 0.794 2.185 4.609 0.882 RESID 139 (R): -0.666 0.004 0.924 3.120 1.767 0.226 RESID 140 (R): -0.926 0.120 0.329 2.290 1.802 -0.064 RESID 141 (L): -0.920 0.071 1.254 1.109 0.152 0.722 RESID 142 (A): 0.870 0.247 0.990 1.619 0.996 0.523 RESID 143 (L): 0.461 -0.001 0.014 1.829 1.454 0.223 RESID 144 (L): 3.023 -0.024 -1.063 2.179 -0.248 0.268 RESID 145 (Q): 0.906 -0.033 -1.392 1.886 1.265 0.329 RESID 146 (E): -0.224 0.038 1.925 1.179 2.099 0.686 RESID 147 (Q): 1.976 -0.148 -0.574 2.805 1.674 0.524 RESID 148 (W): 1.213 -0.338 4.453 0.635 0.250 0.669 RESID 149 (A): 2.959 -0.137 0.018 1.941 0.670 2.111 RESID 150 (G): 21.691 ----- -1.376 0.599 ----- -0.696 RESID 151 (G): -0.562 ----- 1.229 3.227 ----- 0.199 RESID 152 (K): -0.874 0.460 0.179 0.721 4.771 0.514 RESID 153 (L): -0.839 0.753 -0.603 -0.886 2.076 0.552 RESID 154 (S): 7.306 -0.065 -1.369 1.780 1.349 1.638 RESID 155 (I): -1.247 -0.046 -1.565 1.750 1.265 0.059 RESID 156 (P): ----- 0.109 0.323 1.104 1.973 ----- RESID 157 (V): -0.088 -0.460 -0.624 1.872 1.766 -1.269 RESID 158 (K): -0.682 -0.560 0.335 2.578 2.149 0.059 RESID 159 (K): -2.935 -0.021 0.980 2.077 1.904 0.142 RESID 160 (R): 0.071 -0.026 -0.091 2.431 1.780 -0.149 RESID 161 (M): -1.139 0.640 1.294 -0.263 -1.614 0.815 RESID 162 (A): 0.761 0.092 1.065 1.982 0.328 0.005 RESID 163 (L): 0.440 0.145 0.131 2.101 1.018 0.027 RESID 164 (L): 1.736 -0.116 1.209 4.609 1.389 1.371 RESID 165 (V): -1.021 0.050 0.220 2.562 1.963 0.807 RESID 166 (Q): 6.277 0.047 1.317 2.116 1.021 0.420 RESID 167 (E): 1.751 0.352 0.432 2.535 0.033 0.638 RESID 168 (L): 0.174 -0.342 3.713 2.962 2.197 0.850 RESID 169 (S): 6.037 -0.176 0.347 4.378 0.904 0.989 RESID 170 (S): -2.145 -0.145 -0.843 3.137 0.484 -0.187 RESID 171 (H): -6.322 -1.731 -1.266 0.606 -1.946 -1.042 RESID 172 (R): -0.839 -0.124 1.220 1.000 0.464 0.703 RESID 173 (W): -1.601 -0.260 1.216 0.393 2.330 -0.921 RESID 174 (D): -2.049 -0.151 0.502 1.406 0.791 -0.040 RESID 175 (A): 2.576 -0.220 2.158 2.697 0.711 0.378 RESID 176 (A): -1.806 -0.039 0.647 2.360 0.474 0.533 RESID 177 (D): 1.119 -0.087 1.314 2.517 1.972 0.526 RESID 178 (D): -1.541 -0.042 1.142 1.880 1.136 0.870 RESID 179 (I): 3.669 0.018 -0.533 2.537 2.684 0.305 RESID 180 (H): 3.919 -0.052 -1.790 1.272 0.219 0.338 RESID 181 (R): 0.929 -0.776 0.546 1.497 1.251 -0.106 RESID 182 (S): 0.963 -0.143 0.732 1.467 0.995 0.507 RESID 183 (L): 0.998 -0.068 -0.695 1.676 2.417 -0.498 RESID 184 (M): -2.282 -0.120 -1.854 -0.803 0.567 -0.868 RESID 185 (V): 0.368 -0.116 1.186 1.848 2.271 -0.098 RESID 186 (D): -3.371 -0.046 0.787 1.492 1.477 0.278 RESID 187 (H): 1.259 0.263 2.248 1.375 1.288 -0.027 RESID 188 (V): -1.488 0.162 0.104 1.381 0.586 -1.124 RESID 189 (T): -0.830 0.110 0.129 1.079 1.351 -0.414 RESID 190 (E): 0.012 0.255 0.598 1.170 4.306 -0.749 RESID 191 (V): 19.614 0.754 1.328 0.214 1.437 -0.096 RESID 192 (S): -0.512 0.002 0.467 3.317 ----- 0.119 RESID 193 (Q): -1.983 0.021 -0.405 2.327 1.855 0.300 RESID 194 (W): -3.571 -0.008 2.402 0.307 3.627 -0.171 RESID 195 (M): 4.561 0.028 -0.377 1.596 -0.134 0.932 RESID 196 (V): 0.984 0.015 0.110 1.206 2.329 0.517 RESID 197 (G): 22.890 ----- -2.188 0.957 ----- 0.164 RESID 198 (V): -1.067 -0.086 -1.194 1.146 1.271 -0.578 RESID 199 (K): 0.137 -0.949 -0.231 2.328 1.793 0.784 RESID 200 (R): -1.969 0.084 -1.201 0.723 1.896 -0.331 RESID 201 (L): -1.122 0.010 -0.785 1.408 2.243 -0.310 RESID 202 (I): -1.446 0.053 -0.712 3.412 2.639 0.307 RESID 203 (A): -2.194 -0.025 1.255 1.170 1.468 -0.835 RESID 204 (E): 1.045 -0.118 0.454 1.538 1.932 0.747 RESID 205 (K): 2.064 0.166 -0.334 1.511 0.623 0.685 RESID 206 (R): 1.366 -2.063 -0.047 1.441 1.470 0.239 RESID 207 (S): 0.195 -0.396 -0.230 1.929 0.790 -0.263 RESID 208 (L): -2.009 -0.358 -0.024 1.607 2.800 -0.384 RESID 209 (F): -0.049 0.376 -1.502 -0.391 3.227 -0.029 RESID 210 (S): 0.996 0.148 -0.818 -0.732 1.988 0.041 RESID 211 (E): 1.760 -0.258 1.283 3.373 3.865 0.550 RESID 212 (E): 2.052 0.144 0.792 0.478 1.710 0.463 RESID 213 (A): 1.976 -0.374 2.024 3.636 -0.415 0.389 RESID 214 (A): -2.701 0.115 0.714 2.058 2.016 -0.524 RESID 215 (N): -5.790 0.205 -0.559 0.207 1.683 -0.482 RESID 216 (E): 5.905 0.097 -0.452 0.488 2.331 -0.276 RESID 217 (E): 0.618 -0.214 1.351 2.515 2.018 0.683 RESID 218 (K): -0.307 -0.172 0.067 1.077 1.160 0.249 RESID 219 (S): 0.720 -0.132 0.268 0.150 1.235 -0.328 RESID 220 (A): 4.439 -0.227 1.662 2.193 2.259 0.183 RESID 221 (A): 1.245 -0.193 0.217 1.804 1.948 0.077 RESID 222 (T): -0.384 -0.393 -0.712 1.637 1.804 0.253 RESID 223 (A): 2.819 -0.153 0.506 0.948 4.166 -0.142 RESID 224 (E): 3.033 0.210 0.118 0.230 1.650 -0.021 RESID 225 (K): 1.950 -0.071 -0.201 2.061 1.822 0.443 RESID 226 (N): 2.512 -0.558 5.543 3.428 2.088 -0.629 RESID 228 (T): ----- -0.046 -0.382 0.226 1.604 ----- RESID 229 (I): 5.436 -0.087 3.603 1.664 0.693 0.772 RESID 230 (P): ----- -0.370 -0.029 1.970 0.509 ----- RESID 231 (G): 1.439 ----- -0.258 1.452 ----- -0.090 RESID 232 (F): 1.213 -0.145 0.752 0.778 0.896 0.247 RESID 233 (Q): 1.909 ----- -0.776 2.875 3.637 -0.167 RESID 234 (Q): 1.543 0.479 -0.053 -0.926 4.149 -0.461 RESID 235 (A): 6.664 -0.233 0.652 1.601 -0.066 0.236 DATA CS_STAT_INFO N RMS: 4.190 ppm Count: 122 Average Difference: -0.876 +/- 4.114 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 132 Average Difference: 0.055 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.282 ppm Count: 128 Average Difference: -0.331 +/- 1.244 ppm DATA CS_STAT_INFO CA RMS: 1.993 ppm Count: 128 Average Difference: -1.678 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 122 Average Difference: -1.508 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 122 Average Difference: -0.156 +/- 0.594 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.481 -0.002 RESID 107 (S): C 174.351 174.351 173.280 1.071 RESID 107 (S): CA 59.866 59.866 58.118 1.748 RESID 107 (S): CB 65.266 65.266 64.058 1.208 RESID 108 (E): N 122.541 122.541 121.365 1.176 RESID 108 (E): HA 4.347 4.347 4.152 0.195 RESID 108 (E): C 175.869 175.869 174.600 1.269 RESID 108 (E): CA 57.652 57.652 56.457 1.195 RESID 108 (E): CB 31.700 31.700 30.091 1.609 RESID 108 (E): H 8.574 8.574 8.387 0.187 RESID 109 (A): N 125.664 125.664 127.443 -1.779 RESID 109 (A): HA 4.368 4.368 4.651 -0.283 RESID 109 (A): C 177.197 177.197 177.026 0.171 RESID 109 (A): CA 53.810 53.810 51.635 2.175 RESID 109 (A): CB 20.751 20.751 20.207 0.544 RESID 109 (A): H 8.410 8.410 8.300 0.110 RESID 110 (V): N 120.724 120.724 125.071 -4.347 RESID 110 (V): HA 4.335 4.335 4.255 0.080 RESID 110 (V): C 176.849 176.849 176.837 0.012 RESID 110 (V): CA 62.790 62.790 62.654 0.137 RESID 110 (V): CB 34.768 34.768 32.648 2.120 RESID 110 (V): H 8.473 8.473 8.825 -0.352 RESID 111 (M): N 125.208 125.208 128.072 -2.864 RESID 111 (M): HA 2.226 2.226 3.224 -0.998 RESID 111 (M): C 178.030 178.030 177.288 0.742 RESID 111 (M): CA 60.974 60.974 59.390 1.584 RESID 111 (M): CB 34.197 34.197 32.247 1.950 RESID 111 (M): H 8.509 8.509 8.846 -0.337 RESID 112 (E): N 118.056 118.056 117.363 0.693 RESID 112 (E): HA 3.732 3.732 3.933 -0.201 RESID 112 (E): C 177.388 177.388 178.321 -0.933 RESID 112 (E): CA 62.098 62.098 59.793 2.305 RESID 112 (E): CB 30.496 30.496 28.381 2.115 RESID 112 (E): H 9.397 9.397 8.581 0.816 RESID 113 (D): N 117.095 117.095 117.156 -0.061 RESID 113 (D): HA 4.385 4.385 4.401 -0.016 RESID 113 (D): C 176.742 176.742 177.679 -0.937 RESID 113 (D): CA 57.619 57.619 56.842 0.777 RESID 113 (D): CB 42.069 42.069 40.792 1.277 RESID 113 (D): H 7.231 7.231 7.573 -0.342 RESID 114 (V): N 118.549 118.549 118.717 -0.168 RESID 114 (V): HA 3.963 3.963 3.690 0.273 RESID 114 (V): C 175.643 175.643 177.360 -1.717 RESID 114 (V): CA 65.371 65.371 64.921 0.450 RESID 114 (V): CB 33.922 33.922 31.511 2.411 RESID 114 (V): H 7.214 7.214 7.384 -0.170 RESID 115 (L): N 117.461 117.461 119.606 -2.145 RESID 115 (L): HA 3.890 3.890 3.848 0.042 RESID 115 (L): C 178.973 178.973 178.841 0.132 RESID 115 (L): CA 57.497 57.497 57.862 -0.365 RESID 115 (L): CB 42.311 42.311 41.063 1.248 RESID 115 (L): H 8.019 8.019 7.510 0.509 RESID 116 (R): N 117.365 117.365 119.000 -1.635 RESID 116 (R): HA 4.292 4.292 4.202 0.090 RESID 116 (R): C 176.509 176.509 175.867 0.642 RESID 116 (R): CA 62.423 62.423 60.975 1.448 RESID 116 (R): CB 28.327 28.327 27.935 0.392 RESID 116 (R): H 7.882 7.882 7.536 0.346 RESID 117 (P): HA 4.434 4.434 4.293 0.141 RESID 117 (P): C 180.558 180.558 178.132 2.426 RESID 117 (P): CA 66.904 66.904 65.341 1.563 RESID 117 (P): CB 32.861 32.861 31.238 1.623 RESID 118 (L): N 117.046 117.046 120.611 -3.565 RESID 118 (L): HA 4.060 4.060 4.008 0.052 RESID 118 (L): C 177.453 177.453 178.387 -0.934 RESID 118 (L): CA 59.318 59.318 58.189 1.129 RESID 118 (L): CB 42.719 42.719 41.511 1.208 RESID 118 (L): H 6.990 6.990 7.550 -0.560 RESID 119 (E): N 119.211 119.211 117.138 2.073 RESID 119 (E): HA 3.789 3.789 3.900 -0.111 RESID 119 (E): C 180.390 180.390 178.896 1.494 RESID 119 (E): CA 60.926 60.926 58.949 1.977 RESID 119 (E): CB 30.835 30.835 28.854 1.981 RESID 119 (E): H 8.451 8.451 7.716 0.735 RESID 120 (Q): N 119.767 119.767 120.986 -1.219 RESID 120 (Q): HA 3.981 3.981 4.200 -0.219 RESID 120 (Q): C 177.214 177.214 177.874 -0.660 RESID 120 (Q): CA 59.674 59.674 58.224 1.450 RESID 120 (Q): CB 29.900 29.900 28.814 1.086 RESID 120 (Q): H 8.579 8.579 7.517 1.062 RESID 121 (A): N 121.251 121.251 123.038 -1.787 RESID 121 (A): HA 4.302 4.302 4.046 0.256 RESID 121 (A): C 179.006 179.006 179.686 -0.680 RESID 121 (A): CA 56.106 56.106 55.340 0.766 RESID 121 (A): CB 18.796 18.796 18.587 0.209 RESID 121 (A): H 7.896 7.896 8.083 -0.187 RESID 122 (L): N 118.681 118.681 115.970 2.711 RESID 122 (L): HA 4.023 4.023 4.059 -0.036 RESID 122 (L): C 178.678 178.678 178.979 -0.301 RESID 122 (L): CA 59.430 59.430 57.533 1.897 RESID 122 (L): CB 42.169 42.169 40.658 1.511 RESID 122 (L): H 7.949 7.949 7.665 0.284 RESID 123 (E): N 119.947 119.947 119.048 0.899 RESID 123 (E): HA 3.991 3.991 3.999 -0.008 RESID 123 (E): C 179.753 179.753 178.355 1.398 RESID 123 (E): CA 60.882 60.882 59.084 1.798 RESID 123 (E): CB 29.848 29.848 29.098 0.750 RESID 123 (E): H 7.969 7.969 7.795 0.174 RESID 124 (D): N 118.471 118.471 119.399 -0.928 RESID 124 (D): HA 4.354 4.354 4.494 -0.140 RESID 124 (D): C 177.642 177.642 177.256 0.386 RESID 124 (D): CA 58.225 58.225 56.406 1.819 RESID 124 (D): CB 42.086 42.086 41.327 0.759 RESID 124 (D): H 8.294 8.294 7.955 0.339 RESID 125 (C): N 115.072 115.072 118.402 -3.330 RESID 125 (C): HA 4.285 4.285 4.361 -0.076 RESID 125 (C): C 176.051 176.051 176.716 -0.665 RESID 125 (C): CA 63.028 63.028 59.999 3.029 RESID 125 (C): CB 28.398 28.398 28.448 -0.050 RESID 125 (C): H 7.616 7.616 7.564 0.052 RESID 126 (R): N 122.228 122.228 119.941 2.287 RESID 126 (R): HA 4.186 4.186 4.012 0.174 RESID 126 (R): C 177.484 177.484 177.514 -0.030 RESID 126 (R): CA 60.709 60.709 58.246 2.463 RESID 126 (R): CB 30.886 30.886 30.334 0.552 RESID 126 (R): H 7.728 7.728 8.061 -0.333 RESID 127 (G): N 110.838 110.838 107.206 3.632 RESID 127 (G): C 173.625 173.625 174.216 -0.591 RESID 127 (G): CA 46.604 46.604 45.368 1.236 RESID 127 (G): H 8.899 8.899 8.111 0.788 RESID 128 (H): N 118.865 118.865 123.884 -5.019 RESID 128 (H): HA 4.622 4.622 4.659 -0.037 RESID 128 (H): C 174.621 174.621 175.519 -0.898 RESID 128 (H): CA 58.533 58.533 54.847 3.686 RESID 128 (H): CB 32.277 32.277 29.772 2.505 RESID 128 (H): H 7.950 7.950 8.121 -0.171 RESID 129 (T): N 120.772 120.772 119.505 1.267 RESID 129 (T): HA 4.070 4.070 4.269 -0.199 RESID 129 (T): C 173.494 173.494 175.161 -1.667 RESID 129 (T): CA 64.464 64.464 61.378 3.086 RESID 129 (T): CB 70.755 70.755 68.360 2.395 RESID 129 (T): H 8.298 8.298 8.721 -0.423 RESID 130 (R): N 126.026 126.026 118.021 8.005 RESID 130 (R): HA 4.143 4.143 4.176 -0.033 RESID 130 (R): C 178.098 178.098 176.412 1.686 RESID 130 (R): CA 58.467 58.467 57.777 0.690 RESID 130 (R): CB 32.071 32.071 30.109 1.962 RESID 130 (R): H 8.682 8.682 8.386 0.296 RESID 131 (K): HA 3.850 3.850 4.570 -0.720 RESID 131 (K): C 177.640 177.640 176.610 1.030 RESID 131 (K): CA 62.341 62.341 54.344 7.997 RESID 131 (K): CB 34.132 34.132 33.807 0.325 RESID 132 (Q): N 115.737 115.737 117.959 -2.222 RESID 132 (Q): HA 4.087 4.087 4.283 -0.196 RESID 132 (Q): C 178.892 178.892 177.913 0.979 RESID 132 (Q): CA 60.988 60.988 58.052 2.936 RESID 132 (Q): CB 29.818 29.818 28.407 1.411 RESID 132 (Q): H 9.043 9.043 8.734 0.309 RESID 133 (V): N 119.048 119.048 115.232 3.816 RESID 133 (V): HA 3.836 3.836 3.679 0.157 RESID 133 (V): C 178.466 178.466 176.831 1.635 RESID 133 (V): CA 66.668 66.668 64.965 1.703 RESID 133 (V): CB 33.027 33.027 31.182 1.845 RESID 133 (V): H 6.906 6.906 7.806 -0.900 RESID 134 (C): N 118.609 118.609 117.108 1.501 RESID 134 (C): HA 3.921 3.921 4.212 -0.291 RESID 134 (C): C 176.533 176.533 176.228 0.305 RESID 134 (C): CA 65.595 65.595 62.469 3.126 RESID 134 (C): CB 27.855 27.855 27.936 -0.082 RESID 134 (C): H 7.766 7.766 7.972 -0.206 RESID 135 (D): N 119.650 119.650 121.961 -2.311 RESID 135 (D): HA 4.356 4.356 4.306 0.050 RESID 135 (D): C 178.622 178.622 178.020 0.602 RESID 135 (D): CA 58.458 58.458 58.232 0.226 RESID 135 (D): CB 41.014 41.014 40.261 0.753 RESID 135 (D): H 8.955 8.955 8.005 0.950 RESID 136 (D): N 121.599 121.599 120.518 1.081 RESID 136 (D): HA 4.483 4.483 4.346 0.137 RESID 136 (D): C 178.367 178.367 178.578 -0.211 RESID 136 (D): CA 59.253 59.253 57.364 1.889 RESID 136 (D): CB 43.268 43.268 40.900 2.368 RESID 136 (D): H 7.593 7.593 7.677 -0.084 RESID 137 (I): N 118.951 118.951 119.118 -0.167 RESID 137 (I): HA 3.475 3.475 3.778 -0.303 RESID 137 (I): C 178.280 178.280 177.772 0.508 RESID 137 (I): CA 68.576 68.576 64.100 4.476 RESID 137 (I): CB 39.050 39.050 38.059 0.991 RESID 137 (I): H 8.427 8.427 7.524 0.903 RESID 138 (S): N 114.230 114.230 116.532 -2.302 RESID 138 (S): HA 4.039 4.039 4.098 -0.059 RESID 138 (S): C 177.587 177.587 176.646 0.941 RESID 138 (S): CA 63.972 63.972 62.358 1.614 RESID 138 (S): CB 67.648 67.648 62.800 4.848 RESID 138 (S): H 8.703 8.703 8.845 -0.142 RESID 139 (R): N 120.733 120.733 120.762 -0.029 RESID 139 (R): HA 4.165 4.165 4.060 0.105 RESID 139 (R): C 179.544 179.544 178.310 1.234 RESID 139 (R): CA 60.826 60.826 58.183 2.643 RESID 139 (R): CB 31.689 31.689 29.885 1.804 RESID 139 (R): H 7.910 7.910 8.005 -0.095 RESID 140 (R): N 119.560 119.560 119.942 -0.382 RESID 140 (R): HA 4.279 4.279 4.228 0.051 RESID 140 (R): C 178.626 178.626 178.520 0.106 RESID 140 (R): CA 60.440 60.440 58.825 1.615 RESID 140 (R): CB 31.195 31.195 30.017 1.178 RESID 140 (R): H 8.158 8.158 7.452 0.706 RESID 141 (L): N 119.240 119.240 120.594 -1.354 RESID 141 (L): HA 4.029 4.029 3.958 0.071 RESID 141 (L): C 179.120 179.120 178.035 1.085 RESID 141 (L): CA 58.958 58.958 57.833 1.125 RESID 141 (L): CB 41.783 41.783 41.756 0.027 RESID 141 (L): H 8.920 8.920 8.316 0.604 RESID 142 (A): N 121.973 121.973 121.019 0.954 RESID 142 (A): HA 4.190 4.190 3.959 0.231 RESID 142 (A): C 180.545 180.545 179.080 1.465 RESID 142 (A): CA 56.403 56.403 55.013 1.390 RESID 142 (A): CB 18.985 18.985 18.173 0.812 RESID 142 (A): H 7.927 7.927 7.575 0.352 RESID 143 (L): N 120.856 120.856 120.209 0.647 RESID 143 (L): HA 3.970 3.970 4.058 -0.088 RESID 143 (L): C 178.453 178.453 178.313 0.140 RESID 143 (L): CA 59.113 59.113 57.413 1.700 RESID 143 (L): CB 43.463 43.463 41.735 1.728 RESID 143 (L): H 7.592 7.592 7.384 0.208 RESID 144 (L): N 122.265 122.265 119.089 3.176 RESID 144 (L): HA 3.045 3.045 2.845 0.200 RESID 144 (L): C 177.353 177.353 178.278 -0.925 RESID 144 (L): CA 59.832 59.832 57.790 2.042 RESID 144 (L): CB 41.243 41.243 41.213 0.030 RESID 144 (L): H 7.753 7.753 7.875 -0.122 RESID 145 (Q): N 118.220 118.220 118.602 -0.382 RESID 145 (Q): HA 3.776 3.776 3.789 -0.013 RESID 145 (Q): C 177.136 177.136 178.279 -1.143 RESID 145 (Q): CA 61.019 61.019 59.243 1.776 RESID 145 (Q): CB 29.422 29.422 28.486 0.936 RESID 145 (Q): H 8.016 8.016 8.169 -0.153 RESID 146 (E): N 119.018 119.018 118.959 0.059 RESID 146 (E): HA 4.002 4.002 3.978 0.024 RESID 146 (E): C 180.779 180.779 179.321 1.458 RESID 146 (E): CA 60.849 60.849 59.459 1.390 RESID 146 (E): CB 31.421 31.421 29.125 2.296 RESID 146 (E): H 8.170 8.170 8.551 -0.381 RESID 147 (Q): N 120.239 120.239 118.694 1.545 RESID 147 (Q): HA 3.983 3.983 4.180 -0.197 RESID 147 (Q): C 177.859 177.859 178.446 -0.587 RESID 147 (Q): CA 60.919 60.919 58.424 2.495 RESID 147 (Q): CB 29.849 29.849 28.564 1.285 RESID 147 (Q): H 8.608 8.608 7.807 0.801 RESID 148 (W): N 121.895 121.895 121.538 0.357 RESID 148 (W): HA 3.992 3.992 4.318 -0.326 RESID 148 (W): C 181.352 181.352 177.723 3.629 RESID 148 (W): CA 61.600 61.600 60.652 0.948 RESID 148 (W): CB 29.397 29.397 29.461 -0.064 RESID 148 (W): H 8.881 8.881 8.151 0.730 RESID 149 (A): N 123.550 123.550 119.880 3.670 RESID 149 (A): HA 4.339 4.339 4.479 -0.140 RESID 149 (A): C 179.414 179.414 179.734 -0.320 RESID 149 (A): CA 56.420 56.420 54.376 2.044 RESID 149 (A): CB 19.553 19.553 18.729 0.824 RESID 149 (A): H 9.342 9.342 8.463 0.879 RESID 150 (G): N 128.876 128.876 107.308 21.568 RESID 150 (G): C 174.719 174.719 176.755 -2.036 RESID 150 (G): CA 46.410 46.410 46.107 0.303 RESID 150 (G): H 7.961 7.961 8.282 -0.321 RESID 151 (G): N 107.927 107.927 107.871 0.056 RESID 151 (G): C 175.708 175.708 174.329 1.379 RESID 151 (G): CA 48.024 48.024 44.713 3.311 RESID 151 (G): H 7.792 7.792 8.109 -0.317 RESID 152 (K): N 116.887 116.887 117.195 -0.308 RESID 152 (K): HA 4.340 4.340 3.816 0.524 RESID 152 (K): C 176.210 176.210 176.327 -0.117 RESID 152 (K): CA 57.042 57.042 56.599 0.443 RESID 152 (K): CB 34.144 34.144 29.387 4.757 RESID 152 (K): H 8.222 8.222 7.527 0.695 RESID 153 (L): N 119.060 119.060 120.578 -1.518 RESID 153 (L): HA 4.848 4.848 4.213 0.635 RESID 153 (L): C 176.180 176.180 177.571 -1.391 RESID 153 (L): CA 54.428 54.428 55.465 -1.037 RESID 153 (L): CB 44.858 44.858 42.526 2.332 RESID 153 (L): H 8.009 8.009 7.978 0.031 RESID 154 (S): N 121.240 121.240 114.884 6.356 RESID 154 (S): HA 4.287 4.287 4.381 -0.094 RESID 154 (S): C 174.777 174.777 176.490 -1.713 RESID 154 (S): CA 59.173 59.173 57.777 1.396 RESID 154 (S): CB 66.026 66.026 64.277 1.749 RESID 154 (S): H 9.663 9.663 8.192 1.471 RESID 155 (I): N 120.889 120.889 122.421 -1.532 RESID 155 (I): HA 3.650 3.650 3.713 -0.063 RESID 155 (I): C 174.817 174.817 176.143 -1.326 RESID 155 (I): CA 68.001 68.001 66.157 1.844 RESID 155 (I): CB 37.115 37.115 35.643 1.472 RESID 155 (I): H 8.744 8.744 8.690 0.054 RESID 156 (P): HA 4.222 4.222 4.121 0.101 RESID 156 (P): C 179.249 179.249 178.825 0.424 RESID 156 (P): CA 67.321 67.321 66.046 1.275 RESID 156 (P): CB 32.698 32.698 30.793 1.905 RESID 157 (V): N 116.081 116.081 117.016 -0.935 RESID 157 (V): HA 3.246 3.246 3.544 -0.298 RESID 157 (V): C 177.458 177.458 178.005 -0.547 RESID 157 (V): CA 67.830 67.830 66.370 1.460 RESID 157 (V): CB 32.736 32.736 30.979 1.757 RESID 157 (V): H 6.543 6.543 7.551 -1.008 RESID 158 (K): N 119.683 119.683 119.835 -0.152 RESID 158 (K): HA 3.346 3.346 3.688 -0.342 RESID 158 (K): C 179.120 179.120 178.956 0.164 RESID 158 (K): CA 62.091 62.091 59.639 2.451 RESID 158 (K): CB 33.906 33.906 31.557 2.349 RESID 158 (K): H 7.678 7.678 7.414 0.264 RESID 159 (K): N 117.028 117.028 118.676 -1.648 RESID 159 (K): HA 3.994 3.994 4.069 -0.075 RESID 159 (K): C 180.318 180.318 179.257 1.061 RESID 159 (K): CA 61.186 61.186 59.553 1.633 RESID 159 (K): CB 34.228 34.228 32.336 1.892 RESID 159 (K): H 8.481 8.481 8.211 0.270 RESID 160 (R): N 118.837 118.837 119.169 -0.332 RESID 160 (R): HA 4.111 4.111 4.142 -0.031 RESID 160 (R): C 178.789 178.789 178.601 0.188 RESID 160 (R): CA 60.886 60.886 58.807 2.079 RESID 160 (R): CB 31.761 31.761 30.297 1.464 RESID 160 (R): H 8.112 8.112 8.220 -0.108 RESID 161 (M): N 118.107 118.107 119.861 -1.754 RESID 161 (M): HA 4.886 4.886 4.371 0.515 RESID 161 (M): C 178.599 178.599 177.582 1.017 RESID 161 (M): CA 56.947 56.947 57.176 -0.229 RESID 161 (M): CB 30.642 30.642 32.554 -1.912 RESID 161 (M): H 8.642 8.642 7.782 0.860 RESID 162 (A): N 122.349 122.349 122.539 -0.190 RESID 162 (A): HA 4.182 4.182 4.136 0.046 RESID 162 (A): C 180.324 180.324 179.613 0.711 RESID 162 (A): CA 56.796 56.796 54.954 1.842 RESID 162 (A): CB 18.756 18.756 18.322 0.434 RESID 162 (A): H 8.058 8.058 8.327 -0.269 RESID 163 (L): N 119.486 119.486 118.229 1.257 RESID 163 (L): HA 4.197 4.197 4.021 0.176 RESID 163 (L): C 178.571 178.571 178.913 -0.342 RESID 163 (L): CA 59.049 59.049 56.900 2.149 RESID 163 (L): CB 42.902 42.902 41.696 1.206 RESID 163 (L): H 7.491 7.491 7.373 0.118 RESID 164 (L): N 122.488 122.488 120.521 1.967 RESID 164 (L): HA 3.829 3.829 3.938 -0.109 RESID 164 (L): C 179.708 179.708 178.495 1.213 RESID 164 (L): CA 62.588 62.588 57.913 4.675 RESID 164 (L): CB 43.391 43.391 41.904 1.486 RESID 164 (L): H 8.752 8.752 7.314 1.438 RESID 165 (V): N 115.510 115.510 116.586 -1.076 RESID 165 (V): HA 3.746 3.746 3.587 0.159 RESID 165 (V): C 178.030 178.030 177.709 0.321 RESID 165 (V): CA 68.299 68.299 65.959 2.340 RESID 165 (V): CB 32.984 32.984 31.529 1.455 RESID 165 (V): H 8.359 8.359 7.452 0.907 RESID 166 (Q): N 123.522 123.522 116.548 6.974 RESID 166 (Q): HA 4.123 4.123 4.171 -0.048 RESID 166 (Q): C 179.298 179.298 178.070 1.228 RESID 166 (Q): CA 60.447 60.447 57.888 2.559 RESID 166 (Q): CB 29.702 29.702 28.088 1.614 RESID 166 (Q): H 7.814 7.814 7.414 0.400 RESID 167 (E): N 119.540 119.540 118.644 0.896 RESID 167 (E): HA 4.568 4.568 4.282 0.286 RESID 167 (E): C 179.546 179.546 178.613 0.933 RESID 167 (E): CA 59.592 59.592 56.771 2.821 RESID 167 (E): CB 29.745 29.745 29.500 0.245 RESID 167 (E): H 8.235 8.235 7.639 0.596 RESID 168 (L): N 120.668 120.668 120.049 0.619 RESID 168 (L): HA 3.742 3.742 4.090 -0.348 RESID 168 (L): C 180.824 180.824 176.997 3.827 RESID 168 (L): CA 59.810 59.810 56.825 2.986 RESID 168 (L): CB 44.339 44.339 42.148 2.191 RESID 168 (L): H 8.606 8.606 7.676 0.930 RESID 169 (S): N 116.809 116.809 111.416 5.393 RESID 169 (S): HA 4.171 4.171 4.378 -0.207 RESID 169 (S): C 174.826 174.826 174.508 0.318 RESID 169 (S): CA 62.924 62.924 59.066 3.858 RESID 169 (S): CB 64.451 64.451 63.434 1.017 RESID 169 (S): H 8.771 8.771 7.837 0.934 RESID 170 (S): N 114.550 114.550 116.244 -1.694 RESID 170 (S): HA 4.217 4.217 4.398 -0.181 RESID 170 (S): C 172.334 172.334 173.482 -1.148 RESID 170 (S): CA 59.713 59.713 56.811 2.902 RESID 170 (S): CB 64.736 64.736 63.962 0.773 RESID 170 (S): H 7.235 7.235 7.399 -0.164 RESID 171 (H): N 113.323 113.323 119.391 -6.068 RESID 171 (H): HA 2.083 2.083 3.940 -1.857 RESID 171 (H): C 173.019 173.019 174.646 -1.627 RESID 171 (H): CA 56.195 56.195 55.440 0.755 RESID 171 (H): CB 27.171 27.171 29.526 -2.356 RESID 171 (H): H 7.478 7.478 8.261 -0.783 RESID 172 (R): N 120.421 120.421 121.612 -1.191 RESID 172 (R): HA 4.190 4.190 4.351 -0.161 RESID 172 (R): C 176.406 176.406 175.654 0.752 RESID 172 (R): CA 56.224 56.224 54.709 1.515 RESID 172 (R): CB 28.760 28.760 27.792 0.968 RESID 172 (R): H 7.778 7.778 7.128 0.650 RESID 173 (W): N 119.398 119.398 120.940 -1.542 RESID 173 (W): HA 4.077 4.077 4.351 -0.274 RESID 173 (W): C 178.610 178.610 177.604 1.006 RESID 173 (W): CA 59.805 59.805 59.821 -0.016 RESID 173 (W): CB 31.826 31.826 29.565 2.261 RESID 173 (W): H 6.458 6.458 7.358 -0.900 RESID 174 (D): N 116.076 116.076 117.983 -1.907 RESID 174 (D): HA 4.395 4.395 4.465 -0.070 RESID 174 (D): C 178.097 178.097 177.501 0.596 RESID 174 (D): CA 58.603 58.603 56.737 1.866 RESID 174 (D): CB 41.348 41.348 39.726 1.622 RESID 174 (D): H 8.632 8.632 8.692 -0.060 RESID 175 (A): N 123.837 123.837 122.131 1.706 RESID 175 (A): HA 4.225 4.225 4.151 0.074 RESID 175 (A): C 181.054 181.054 178.872 2.182 RESID 175 (A): CA 56.230 56.230 54.112 2.118 RESID 175 (A): CB 19.422 19.422 18.309 1.113 RESID 175 (A): H 7.813 7.813 7.813 0.000 RESID 176 (A): N 120.251 120.251 119.711 0.540 RESID 176 (A): HA 4.084 4.084 4.057 0.027 RESID 176 (A): C 179.002 179.002 178.734 0.268 RESID 176 (A): CA 56.892 56.892 54.598 2.294 RESID 176 (A): CB 19.135 19.135 18.669 0.466 RESID 176 (A): H 8.160 8.160 7.931 0.229 RESID 177 (D): N 118.563 118.563 118.673 -0.110 RESID 177 (D): HA 4.623 4.623 4.642 -0.019 RESID 177 (D): C 178.875 178.875 177.754 1.121 RESID 177 (D): CA 58.921 58.921 57.216 1.705 RESID 177 (D): CB 43.043 43.043 41.386 1.657 RESID 177 (D): H 8.698 8.698 7.844 0.854 RESID 178 (D): N 119.854 119.854 120.248 -0.394 RESID 178 (D): HA 4.361 4.361 4.420 -0.059 RESID 178 (D): C 179.303 179.303 178.453 0.850 RESID 178 (D): CA 59.077 59.077 57.162 1.915 RESID 178 (D): CB 42.178 42.178 40.864 1.314 RESID 178 (D): H 8.549 8.549 7.705 0.844 RESID 179 (I): N 121.160 121.160 114.708 6.452 RESID 179 (I): HA 3.811 3.811 3.929 -0.118 RESID 179 (I): C 176.483 176.483 177.328 -0.845 RESID 179 (I): CA 66.453 66.453 63.445 3.008 RESID 179 (I): CB 39.172 39.172 36.930 2.242 RESID 179 (I): H 7.785 7.785 7.425 0.360 RESID 180 (H): N 123.662 123.662 119.672 3.990 RESID 180 (H): HA 4.296 4.296 4.347 -0.051 RESID 180 (H): C 176.309 176.309 177.904 -1.595 RESID 180 (H): CA 61.684 61.684 60.800 0.884 RESID 180 (H): CB 29.366 29.366 29.442 -0.076 RESID 180 (H): H 8.159 8.159 7.704 0.455 RESID 181 (R): N 120.178 120.178 119.695 0.483 RESID 181 (R): HA 3.278 3.278 4.104 -0.826 RESID 181 (R): C 179.106 179.106 178.854 0.252 RESID 181 (R): CA 61.203 61.203 59.214 1.989 RESID 181 (R): CB 31.293 31.293 29.986 1.307 RESID 181 (R): H 8.069 8.069 7.748 0.321 RESID 182 (S): N 114.683 114.683 115.472 -0.789 RESID 182 (S): HA 4.251 4.251 4.318 -0.067 RESID 182 (S): C 176.845 176.845 175.833 1.012 RESID 182 (S): CA 62.484 62.484 60.719 1.765 RESID 182 (S): CB 64.001 64.001 62.983 1.018 RESID 182 (S): H 7.932 7.932 7.756 0.176 RESID 183 (L): N 123.930 123.930 121.440 2.490 RESID 183 (L): HA 4.134 4.134 4.214 -0.080 RESID 183 (L): C 178.157 178.157 178.423 -0.266 RESID 183 (L): CA 59.734 59.734 57.343 2.391 RESID 183 (L): CB 44.324 44.324 42.193 2.131 RESID 183 (L): H 8.018 8.018 7.723 0.295 RESID 184 (M): N 115.741 115.741 116.110 -0.369 RESID 184 (M): HA 4.062 4.062 4.256 -0.194 RESID 184 (M): C 176.846 176.846 177.728 -0.882 RESID 184 (M): CA 57.300 57.300 57.480 -0.180 RESID 184 (M): CB 32.309 32.309 31.710 0.599 RESID 184 (M): H 7.595 7.595 8.468 -0.873 RESID 185 (V): N 116.853 116.853 116.326 0.527 RESID 185 (V): HA 3.841 3.841 4.012 -0.171 RESID 185 (V): C 178.329 178.329 176.557 1.772 RESID 185 (V): CA 66.402 66.402 63.830 2.572 RESID 185 (V): CB 33.923 33.923 31.856 2.067 RESID 185 (V): H 7.394 7.394 7.729 -0.335 RESID 186 (D): N 117.411 117.411 119.242 -1.831 RESID 186 (D): HA 4.424 4.424 4.890 -0.466 RESID 186 (D): C 177.211 177.211 177.150 0.061 RESID 186 (D): CA 57.537 57.537 55.849 1.688 RESID 186 (D): CB 43.841 43.841 43.212 0.628 RESID 186 (D): H 8.087 8.087 7.863 0.224 RESID 187 (H): N 117.650 117.650 121.720 -4.070 RESID 187 (H): HA 5.043 5.043 4.834 0.209 RESID 187 (H): C 176.373 176.373 174.377 1.996 RESID 187 (H): CA 56.476 56.476 54.818 1.658 RESID 187 (H): CB 31.746 31.746 29.355 2.391 RESID 187 (H): H 8.053 8.053 8.796 -0.743 RESID 188 (V): N 120.582 120.582 121.531 -0.949 RESID 188 (V): HA 3.841 3.841 4.088 -0.247 RESID 188 (V): C 176.611 176.611 176.112 0.499 RESID 188 (V): CA 67.293 67.293 62.923 4.370 RESID 188 (V): CB 32.759 32.759 31.939 0.820 RESID 188 (V): H 7.223 7.223 7.789 -0.566 RESID 189 (T): N 113.382 113.382 109.640 3.742 RESID 189 (T): HA 4.160 4.160 4.233 -0.073 RESID 189 (T): C 176.737 176.737 175.281 1.456 RESID 189 (T): CA 66.508 66.508 63.585 2.923 RESID 189 (T): CB 69.823 69.823 68.958 0.865 RESID 189 (T): H 7.942 7.942 7.838 0.104 RESID 190 (E): N 119.757 119.757 121.365 -1.608 RESID 190 (E): HA 4.505 4.505 4.384 0.121 RESID 190 (E): C 178.280 178.280 177.732 0.548 RESID 190 (E): CA 59.759 59.759 57.197 2.562 RESID 190 (E): CB 33.698 33.698 29.848 3.850 RESID 190 (E): H 7.844 7.844 8.164 -0.320 RESID 191 (V): N 130.934 130.934 116.829 14.105 RESID 191 (V): HA 4.102 4.102 3.008 1.094 RESID 191 (V): C 177.623 177.623 176.600 1.023 RESID 191 (V): CA 60.981 60.981 63.769 -2.788 RESID 191 (V): CB 33.643 33.643 31.142 2.501 RESID 191 (V): H 7.251 7.251 7.494 -0.243 RESID 192 (S): N 116.247 116.247 114.065 2.182 RESID 192 (S): HA 3.912 3.912 4.141 -0.229 RESID 192 (S): C 176.209 176.209 175.150 1.059 RESID 192 (S): CA 64.177 64.177 60.273 3.904 RESID 192 (S): H 7.732 7.732 8.325 -0.593 RESID 193 (Q): N 118.123 118.123 119.901 -1.778 RESID 193 (Q): HA 4.218 4.218 4.282 -0.064 RESID 193 (Q): C 176.668 176.668 177.118 -0.450 RESID 193 (Q): CA 60.004 60.004 58.290 1.714 RESID 193 (Q): CB 30.771 30.771 29.437 1.334 RESID 193 (Q): H 8.595 8.595 7.165 1.430 RESID 194 (W): N 111.239 111.239 117.142 -5.903 RESID 194 (W): HA 5.083 5.083 4.807 0.276 RESID 194 (W): C 179.192 179.192 177.556 1.636 RESID 194 (W): CA 56.589 56.589 57.657 -1.068 RESID 194 (W): CB 33.542 33.542 29.291 4.251 RESID 194 (W): H 6.891 6.891 7.180 -0.289 RESID 195 (M): N 125.135 125.135 120.125 5.010 RESID 195 (M): HA 4.435 4.435 4.319 0.116 RESID 195 (M): C 177.344 177.344 177.492 -0.148 RESID 195 (M): CA 59.666 59.666 58.376 1.290 RESID 195 (M): CB 31.535 31.535 31.774 -0.239 RESID 195 (M): H 8.255 8.255 7.319 0.936 RESID 196 (V): N 117.564 117.564 115.301 2.263 RESID 196 (V): HA 3.845 3.845 3.867 -0.022 RESID 196 (V): C 177.994 177.994 178.015 -0.021 RESID 196 (V): CA 66.868 66.868 65.998 0.870 RESID 196 (V): CB 33.021 33.021 30.394 2.627 RESID 196 (V): H 8.116 8.116 7.598 0.518 RESID 197 (G): N 131.356 131.356 108.428 22.928 RESID 197 (G): C 173.921 173.921 176.449 -2.528 RESID 197 (G): CA 48.221 48.221 47.233 0.988 RESID 197 (G): H 7.731 7.731 7.789 -0.058 RESID 198 (V): N 122.081 122.081 122.490 -0.409 RESID 198 (V): HA 3.575 3.575 3.815 -0.240 RESID 198 (V): C 176.638 176.638 177.753 -1.115 RESID 198 (V): CA 67.989 67.989 66.024 1.965 RESID 198 (V): CB 33.056 33.056 31.158 1.898 RESID 198 (V): H 7.215 7.215 7.510 -0.295 RESID 199 (K): N 119.054 119.054 120.353 -1.299 RESID 199 (K): HA 3.401 3.401 3.999 -0.598 RESID 199 (K): C 178.762 178.762 179.102 -0.340 RESID 199 (K): CA 61.034 61.034 59.103 1.931 RESID 199 (K): CB 33.437 33.437 31.940 1.497 RESID 199 (K): H 8.372 8.372 8.097 0.275 RESID 200 (R): N 117.982 117.982 119.320 -1.338 RESID 200 (R): HA 4.189 4.189 4.015 0.174 RESID 200 (R): C 177.288 177.288 178.491 -1.203 RESID 200 (R): CA 58.651 58.651 59.402 -0.751 RESID 200 (R): CB 31.182 31.182 29.900 1.282 RESID 200 (R): H 7.690 7.690 8.010 -0.320 RESID 201 (L): N 120.496 120.496 121.922 -1.426 RESID 201 (L): HA 3.970 3.970 4.040 -0.070 RESID 201 (L): C 177.943 177.943 178.690 -0.747 RESID 201 (L): CA 59.517 59.517 57.717 1.800 RESID 201 (L): CB 43.866 43.866 41.344 2.522 RESID 201 (L): H 8.033 8.033 7.908 0.125 RESID 202 (I): N 117.561 117.561 119.082 -1.521 RESID 202 (I): HA 3.381 3.381 3.478 -0.097 RESID 202 (I): C 176.655 176.655 177.710 -1.055 RESID 202 (I): CA 67.813 67.813 64.522 3.291 RESID 202 (I): CB 40.107 40.107 37.254 2.853 RESID 202 (I): H 8.032 8.032 7.590 0.442 RESID 203 (A): N 119.489 119.489 121.756 -2.267 RESID 203 (A): HA 3.876 3.876 3.993 -0.117 RESID 203 (A): C 181.084 181.084 179.960 1.124 RESID 203 (A): CA 56.508 56.508 55.390 1.118 RESID 203 (A): CB 19.706 19.706 18.062 1.644 RESID 203 (A): H 7.226 7.226 7.822 -0.596 RESID 204 (E): N 118.609 118.609 116.843 1.766 RESID 204 (E): HA 3.971 3.971 4.157 -0.186 RESID 204 (E): C 179.562 179.562 179.044 0.518 RESID 204 (E): CA 59.757 59.757 57.967 1.790 RESID 204 (E): CB 31.102 31.102 29.083 2.019 RESID 204 (E): H 8.791 8.791 8.322 0.469 RESID 205 (K): N 121.131 121.131 119.699 1.432 RESID 205 (K): HA 3.808 3.808 3.760 0.048 RESID 205 (K): C 178.200 178.200 178.642 -0.442 RESID 205 (K): CA 59.495 59.495 58.239 1.256 RESID 205 (K): CB 31.510 31.510 31.485 0.024 RESID 205 (K): H 8.476 8.476 7.509 0.967 RESID 206 (R): N 119.385 119.385 118.249 1.136 RESID 206 (R): HA 2.347 2.347 4.242 -1.895 RESID 206 (R): C 178.458 178.458 178.728 -0.270 RESID 206 (R): CA 60.100 60.100 58.871 1.229 RESID 206 (R): CB 31.317 31.317 29.901 1.416 RESID 206 (R): H 7.856 7.856 7.745 0.111 RESID 207 (S): N 113.946 113.946 111.795 2.151 RESID 207 (S): HA 4.142 4.142 4.324 -0.182 RESID 207 (S): C 176.074 176.074 175.635 0.439 RESID 207 (S): CA 62.047 62.047 59.844 2.203 RESID 207 (S): CB 64.679 64.679 63.894 0.785 RESID 207 (S): H 7.454 7.454 7.591 -0.137 RESID 208 (L): N 122.148 122.148 120.971 1.177 RESID 208 (L): HA 3.798 3.798 4.175 -0.377 RESID 208 (L): C 177.749 177.749 178.199 -0.450 RESID 208 (L): CA 58.072 58.072 56.844 1.228 RESID 208 (L): CB 43.456 43.456 42.223 1.233 RESID 208 (L): H 7.551 7.551 7.354 0.197 RESID 209 (F): N 118.533 118.533 117.670 0.863 RESID 209 (F): HA 4.463 4.463 4.233 0.230 RESID 209 (F): C 176.401 176.401 176.612 -0.211 RESID 209 (F): CA 60.448 60.448 60.675 -0.227 RESID 209 (F): CB 41.175 41.175 38.707 2.468 RESID 209 (F): H 7.777 7.777 7.834 -0.057 RESID 210 (S): N 115.725 115.725 111.187 4.538 RESID 210 (S): HA 4.416 4.416 4.495 -0.079 RESID 210 (S): C 175.089 175.089 174.042 1.047 RESID 210 (S): CA 60.629 60.629 58.852 1.777 RESID 210 (S): CB 65.265 65.265 63.368 1.897 RESID 210 (S): H 7.880 7.880 8.030 -0.150 RESID 211 (E): N 122.913 122.913 122.663 0.250 RESID 211 (E): HA 4.246 4.246 4.288 -0.042 RESID 211 (E): C 177.126 177.126 176.542 0.584 RESID 211 (E): CA 58.603 58.603 56.321 2.283 RESID 211 (E): CB 31.587 31.587 29.377 2.210 RESID 211 (E): H 8.313 8.313 7.436 0.877 RESID 212 (E): N 120.869 120.869 125.585 -4.716 RESID 212 (E): HA 4.237 4.237 4.328 -0.091 RESID 212 (E): C 177.072 177.072 176.745 0.327 RESID 212 (E): CA 58.682 58.682 57.061 1.621 RESID 212 (E): CB 31.542 31.542 29.637 1.905 RESID 212 (E): H 8.255 8.255 8.344 -0.089 RESID 213 (A): N 124.270 124.270 121.360 2.910 RESID 213 (A): HA 4.226 4.226 3.983 0.243 RESID 213 (A): C 178.127 178.127 176.757 1.370 RESID 213 (A): CA 54.430 54.430 52.712 1.718 RESID 213 (A): CB 20.229 20.229 17.008 3.221 RESID 213 (A): H 8.179 8.179 8.341 -0.162 RESID 214 (A): N 122.462 122.462 120.005 2.457 RESID 214 (A): HA 4.312 4.312 4.361 -0.049 RESID 214 (A): C 178.006 178.006 176.004 2.002 RESID 214 (A): CA 54.214 54.214 50.215 3.999 RESID 214 (A): CB 20.391 20.391 19.367 1.024 RESID 214 (A): H 8.111 8.111 8.158 -0.047 RESID 215 (N): N 117.716 117.716 118.280 -0.564 RESID 215 (N): HA 4.660 4.660 4.581 0.079 RESID 215 (N): C 175.710 175.710 175.015 0.695 RESID 215 (N): CA 54.819 54.819 54.219 0.600 RESID 215 (N): CB 40.395 40.395 38.320 2.075 RESID 215 (N): H 8.249 8.249 8.177 0.072 RESID 216 (E): N 121.563 121.563 115.926 5.637 RESID 216 (E): HA 4.244 4.244 3.877 0.367 RESID 216 (E): C 176.856 176.856 175.211 1.645 RESID 216 (E): CA 58.160 58.160 57.749 0.411 RESID 216 (E): CB 31.800 31.800 28.072 3.728 RESID 216 (E): H 8.306 8.306 8.884 -0.578 RESID 217 (E): N 121.915 121.915 116.739 5.176 RESID 217 (E): HA 4.233 4.233 4.393 -0.160 RESID 217 (E): C 177.015 177.015 176.245 0.770 RESID 217 (E): CA 58.421 58.421 57.329 1.092 RESID 217 (E): CB 31.490 31.490 29.988 1.502 RESID 217 (E): H 8.368 8.368 7.918 0.450 RESID 218 (K): N 122.104 122.104 119.558 2.546 RESID 218 (K): HA 4.330 4.330 4.160 0.170 RESID 218 (K): C 177.018 177.018 177.638 -0.620 RESID 218 (K): CA 57.988 57.988 58.366 -0.378 RESID 218 (K): CB 34.350 34.350 32.270 2.080 RESID 218 (K): H 8.280 8.280 8.362 -0.082 RESID 219 (S): N 116.631 116.631 112.970 3.661 RESID 219 (S): HA 4.406 4.406 4.563 -0.157 RESID 219 (S): C 174.738 174.738 173.415 1.323 RESID 219 (S): CA 60.021 60.021 58.942 1.079 RESID 219 (S): CB 65.267 65.267 64.542 0.725 RESID 219 (S): H 8.283 8.283 8.318 -0.035 RESID 220 (A): N 125.911 125.911 124.008 1.903 RESID 220 (A): HA 4.324 4.324 4.527 -0.203 RESID 220 (A): C 177.791 177.791 175.749 2.042 RESID 220 (A): CA 54.145 54.145 52.199 1.946 RESID 220 (A): CB 20.591 20.591 19.319 1.272 RESID 220 (A): H 8.302 8.302 7.858 0.444 RESID 221 (A): N 122.782 122.782 125.522 -2.740 RESID 221 (A): HA 4.309 4.309 4.834 -0.525 RESID 221 (A): C 178.245 178.245 177.625 0.620 RESID 221 (A): CA 54.262 54.262 51.121 3.141 RESID 221 (A): CB 20.620 20.620 17.846 2.774 RESID 221 (A): H 8.210 8.210 8.181 0.029 RESID 222 (T): N 112.645 112.645 112.017 0.628 RESID 222 (T): HA 3.899 3.899 3.972 -0.073 RESID 222 (T): C 174.483 174.483 173.797 0.686 RESID 222 (T): CA 63.151 63.151 62.809 0.342 RESID 222 (T): CB 71.228 71.228 66.866 4.362 RESID 222 (T): H 7.998 7.998 8.306 -0.308 RESID 223 (A): N 125.917 125.917 122.194 3.723 RESID 223 (A): HA 3.891 3.891 4.505 -0.614 RESID 223 (A): C 177.895 177.895 176.482 1.413 RESID 223 (A): CA 53.927 53.927 51.960 1.967 RESID 223 (A): CB 20.693 20.693 21.592 -0.899 RESID 223 (A): H 8.181 8.181 8.236 -0.055 RESID 224 (E): N 119.990 119.990 117.520 2.470 RESID 224 (E): HA 4.251 4.251 4.067 0.184 RESID 224 (E): C 176.798 176.798 176.226 0.572 RESID 224 (E): CA 57.788 57.788 59.201 -1.413 RESID 224 (E): CB 31.642 31.642 28.596 3.046 RESID 224 (E): H 8.310 8.310 8.891 -0.581 RESID 225 (K): N 122.724 122.724 120.443 2.281 RESID 225 (K): HA 4.335 4.335 4.578 -0.243 RESID 225 (K): C 175.295 175.295 175.331 -0.036 RESID 225 (K): CA 57.750 57.750 56.243 1.507 RESID 225 (K): CB 34.542 34.542 33.325 1.217 RESID 225 (K): H 8.305 8.305 8.398 -0.093 RESID 226 (N): N 125.816 125.816 118.473 7.343 RESID 226 (N): HA 4.344 4.344 4.801 -0.457 RESID 226 (N): C 179.528 179.528 172.461 7.067 RESID 226 (N): CA 55.994 55.994 52.675 3.319 RESID 226 (N): CB 41.905 41.905 39.279 2.626 RESID 226 (N): H 8.062 8.062 7.697 0.365 RESID 228 (T): HA 4.276 4.276 4.510 -0.234 RESID 228 (T): C 174.370 174.370 173.330 1.040 RESID 228 (T): CA 63.277 63.277 60.195 3.082 RESID 228 (T): CB 71.182 71.182 69.820 1.362 RESID 229 (I): N 126.027 126.027 123.144 2.883 RESID 229 (I): HA 4.452 4.452 4.501 -0.049 RESID 229 (I): C 178.025 178.025 174.120 3.905 RESID 229 (I): CA 60.050 60.050 58.748 1.302 RESID 229 (I): CB 40.141 40.141 40.476 -0.335 RESID 229 (I): H 8.511 8.511 8.648 -0.137 RESID 230 (P): HA 4.374 4.374 4.428 -0.054 RESID 230 (P): C 177.348 177.348 177.237 0.111 RESID 230 (P): CA 65.121 65.121 63.286 1.835 RESID 230 (P): CB 33.446 33.446 32.410 1.036 RESID 231 (G): N 109.510 109.510 106.763 2.747 RESID 231 (G): C 174.036 174.036 174.088 -0.052 RESID 231 (G): CA 46.704 46.704 44.998 1.706 RESID 231 (G): H 8.449 8.449 7.777 0.672 RESID 232 (F): N 120.159 120.159 117.806 2.353 RESID 232 (F): HA 4.549 4.549 4.220 0.329 RESID 232 (F): C 175.554 175.554 175.482 0.072 RESID 232 (F): CA 59.382 59.382 59.094 0.288 RESID 232 (F): CB 41.332 41.332 37.193 4.139 RESID 232 (F): H 8.027 8.027 8.028 -0.001 RESID 233 (Q): N 122.826 122.826 117.562 5.264 RESID 233 (Q): C 175.121 175.121 176.106 -0.985 RESID 233 (Q): CA 56.979 56.979 55.222 1.757 RESID 233 (Q): CB 31.049 31.049 29.296 1.753 RESID 233 (Q): H 8.244 8.244 8.279 -0.035 RESID 234 (Q): N 122.191 122.191 120.199 1.992 RESID 234 (Q): HA 4.241 4.241 4.102 0.139 RESID 234 (Q): C 175.406 175.406 176.414 -1.008 RESID 234 (Q): CA 57.204 57.204 57.347 -0.143 RESID 234 (Q): CB 31.589 31.589 28.949 2.640 RESID 234 (Q): H 8.302 8.302 8.220 0.082 RESID 235 (A): N 126.651 126.651 122.761 3.890 RESID 235 (A): HA 4.369 4.369 4.614 -0.245 RESID 235 (A): C 176.730 176.730 176.650 0.080 RESID 235 (A): CA 53.867 53.867 51.250 2.617 RESID 235 (A): CB 20.976 20.976 18.139 2.837 RESID 235 (A): H 8.419 8.419 7.930 0.489 N HA C CA CB H RESID 108 (E): 1.176 0.195 1.269 1.195 1.609 0.187 RESID 109 (A): -1.779 -0.283 0.171 2.175 0.544 0.110 RESID 110 (V): -4.347 0.080 0.012 0.137 2.120 -0.352 RESID 111 (M): -2.864 -0.998 0.742 1.584 1.950 -0.337 RESID 112 (E): 0.693 -0.201 -0.933 2.305 2.115 0.816 RESID 113 (D): -0.061 -0.016 -0.937 0.777 1.277 -0.342 RESID 114 (V): -0.168 0.273 -1.717 0.450 2.411 -0.170 RESID 115 (L): -2.145 0.042 0.132 -0.365 1.248 0.509 RESID 116 (R): -1.635 0.090 0.642 1.448 0.392 0.346 RESID 117 (P): ----- 0.141 2.426 1.563 1.623 ----- RESID 118 (L): -3.565 0.052 -0.934 1.129 1.208 -0.560 RESID 119 (E): 2.073 -0.111 1.494 1.977 1.981 0.735 RESID 120 (Q): -1.219 -0.219 -0.660 1.450 1.086 1.062 RESID 121 (A): -1.787 0.256 -0.680 0.766 0.209 -0.187 RESID 122 (L): 2.711 -0.036 -0.301 1.897 1.511 0.284 RESID 123 (E): 0.899 -0.008 1.398 1.798 0.750 0.174 RESID 124 (D): -0.928 -0.140 0.386 1.819 0.759 0.339 RESID 125 (C): -3.330 -0.076 -0.665 3.029 -0.050 0.052 RESID 126 (R): 2.287 0.174 -0.030 2.463 0.552 -0.333 RESID 127 (G): 3.632 ----- -0.591 1.236 ----- 0.788 RESID 128 (H): -5.019 -0.037 -0.898 3.686 2.505 -0.171 RESID 129 (T): 1.267 -0.199 -1.667 3.086 2.395 -0.423 RESID 130 (R): 8.005 -0.033 1.686 0.690 1.962 0.296 RESID 131 (K): ----- -0.720 1.030 7.997 0.325 ----- RESID 132 (Q): -2.222 -0.196 0.979 2.936 1.411 0.309 RESID 133 (V): 3.816 0.157 1.635 1.703 1.845 -0.900 RESID 134 (C): 1.501 -0.291 0.305 3.126 -0.082 -0.206 RESID 135 (D): -2.311 0.050 0.602 0.226 0.753 0.950 RESID 136 (D): 1.081 0.137 -0.211 1.889 2.368 -0.084 RESID 137 (I): -0.167 -0.303 0.508 4.476 0.991 0.903 RESID 138 (S): -2.302 -0.059 0.941 1.614 4.848 -0.142 RESID 139 (R): -0.029 0.105 1.234 2.643 1.804 -0.095 RESID 140 (R): -0.382 0.051 0.106 1.615 1.178 0.706 RESID 141 (L): -1.354 0.071 1.085 1.125 0.027 0.604 RESID 142 (A): 0.954 0.231 1.465 1.390 0.812 0.352 RESID 143 (L): 0.647 -0.088 0.140 1.700 1.728 0.208 RESID 144 (L): 3.176 0.200 -0.925 2.042 0.030 -0.122 RESID 145 (Q): -0.382 -0.013 -1.143 1.776 0.936 -0.153 RESID 146 (E): 0.059 0.024 1.458 1.390 2.296 -0.381 RESID 147 (Q): 1.545 -0.197 -0.587 2.495 1.285 0.801 RESID 148 (W): 0.357 -0.326 3.629 0.948 -0.064 0.730 RESID 149 (A): 3.670 -0.140 -0.320 2.044 0.824 0.879 RESID 150 (G): 21.568 ----- -2.036 0.303 ----- -0.321 RESID 151 (G): 0.056 ----- 1.379 3.311 ----- -0.317 RESID 152 (K): -0.308 0.524 -0.117 0.443 4.757 0.695 RESID 153 (L): -1.518 0.635 -1.391 -1.037 2.332 0.031 RESID 154 (S): 6.356 -0.094 -1.713 1.396 1.749 1.471 RESID 155 (I): -1.532 -0.063 -1.326 1.844 1.472 0.054 RESID 156 (P): ----- 0.101 0.424 1.275 1.905 ----- RESID 157 (V): -0.935 -0.298 -0.547 1.460 1.757 -1.008 RESID 158 (K): -0.152 -0.342 0.164 2.451 2.349 0.264 RESID 159 (K): -1.648 -0.075 1.061 1.633 1.892 0.270 RESID 160 (R): -0.332 -0.031 0.188 2.079 1.464 -0.108 RESID 161 (M): -1.754 0.515 1.017 -0.229 -1.912 0.860 RESID 162 (A): -0.190 0.046 0.711 1.842 0.434 -0.269 RESID 163 (L): 1.257 0.176 -0.342 2.149 1.206 0.118 RESID 164 (L): 1.967 -0.109 1.213 4.675 1.486 1.438 RESID 165 (V): -1.076 0.159 0.321 2.340 1.455 0.907 RESID 166 (Q): 6.974 -0.048 1.228 2.559 1.614 0.400 RESID 167 (E): 0.896 0.286 0.933 2.821 0.245 0.596 RESID 168 (L): 0.619 -0.348 3.827 2.986 2.191 0.930 RESID 169 (S): 5.393 -0.207 0.318 3.858 1.017 0.934 RESID 170 (S): -1.694 -0.181 -1.148 2.902 0.773 -0.164 RESID 171 (H): -6.068 -1.857 -1.627 0.755 -2.356 -0.783 RESID 172 (R): -1.191 -0.161 0.752 1.515 0.968 0.650 RESID 173 (W): -1.542 -0.274 1.006 -0.016 2.261 -0.900 RESID 174 (D): -1.907 -0.070 0.596 1.866 1.622 -0.060 RESID 175 (A): 1.706 0.074 2.182 2.118 1.113 0.000 RESID 176 (A): 0.540 0.027 0.268 2.294 0.466 0.229 RESID 177 (D): -0.110 -0.019 1.121 1.705 1.657 0.854 RESID 178 (D): -0.394 -0.059 0.850 1.915 1.314 0.844 RESID 179 (I): 6.452 -0.118 -0.845 3.008 2.242 0.360 RESID 180 (H): 3.990 -0.051 -1.595 0.884 -0.076 0.455 RESID 181 (R): 0.483 -0.826 0.252 1.989 1.307 0.321 RESID 182 (S): -0.789 -0.067 1.012 1.765 1.018 0.176 RESID 183 (L): 2.490 -0.080 -0.266 2.391 2.131 0.295 RESID 184 (M): -0.369 -0.194 -0.882 -0.180 0.599 -0.873 RESID 185 (V): 0.527 -0.171 1.772 2.572 2.067 -0.335 RESID 186 (D): -1.831 -0.466 0.061 1.688 0.628 0.224 RESID 187 (H): -4.070 0.209 1.996 1.658 2.391 -0.743 RESID 188 (V): -0.949 -0.247 0.499 4.370 0.820 -0.566 RESID 189 (T): 3.742 -0.073 1.456 2.923 0.865 0.104 RESID 190 (E): -1.608 0.121 0.548 2.562 3.850 -0.320 RESID 191 (V): 14.105 1.094 1.023 -2.788 2.501 -0.243 RESID 192 (S): 2.182 -0.229 1.059 3.904 ----- -0.593 RESID 193 (Q): -1.778 -0.064 -0.450 1.714 1.334 1.430 RESID 194 (W): -5.903 0.276 1.636 -1.068 4.251 -0.289 RESID 195 (M): 5.010 0.116 -0.148 1.290 -0.239 0.936 RESID 196 (V): 2.263 -0.022 -0.021 0.870 2.627 0.518 RESID 197 (G): 22.928 ----- -2.528 0.988 ----- -0.058 RESID 198 (V): -0.409 -0.240 -1.115 1.965 1.898 -0.295 RESID 199 (K): -1.299 -0.598 -0.340 1.931 1.497 0.275 RESID 200 (R): -1.338 0.174 -1.203 -0.751 1.282 -0.320 RESID 201 (L): -1.426 -0.070 -0.747 1.800 2.522 0.125 RESID 202 (I): -1.521 -0.097 -1.055 3.291 2.853 0.442 RESID 203 (A): -2.267 -0.117 1.124 1.118 1.644 -0.596 RESID 204 (E): 1.766 -0.186 0.518 1.790 2.019 0.469 RESID 205 (K): 1.432 0.048 -0.442 1.256 0.024 0.967 RESID 206 (R): 1.136 -1.895 -0.270 1.229 1.416 0.111 RESID 207 (S): 2.151 -0.182 0.439 2.203 0.785 -0.137 RESID 208 (L): 1.177 -0.377 -0.450 1.228 1.233 0.197 RESID 209 (F): 0.863 0.230 -0.211 -0.227 2.468 -0.057 RESID 210 (S): 4.538 -0.079 1.047 1.777 1.897 -0.150 RESID 211 (E): 0.250 -0.042 0.584 2.283 2.210 0.877 RESID 212 (E): -4.716 -0.091 0.327 1.621 1.905 -0.089 RESID 213 (A): 2.910 0.243 1.370 1.718 3.221 -0.162 RESID 214 (A): 2.457 -0.049 2.002 3.999 1.024 -0.047 RESID 215 (N): -0.564 0.079 0.695 0.600 2.075 0.072 RESID 216 (E): 5.637 0.367 1.645 0.411 3.728 -0.578 RESID 217 (E): 5.176 -0.160 0.770 1.092 1.502 0.450 RESID 218 (K): 2.546 0.170 -0.620 -0.378 2.080 -0.082 RESID 219 (S): 3.661 -0.157 1.323 1.079 0.725 -0.035 RESID 220 (A): 1.903 -0.203 2.042 1.946 1.272 0.444 RESID 221 (A): -2.740 -0.525 0.620 3.141 2.774 0.029 RESID 222 (T): 0.628 -0.073 0.686 0.342 4.362 -0.308 RESID 223 (A): 3.723 -0.614 1.413 1.967 -0.899 -0.055 RESID 224 (E): 2.470 0.184 0.572 -1.413 3.046 -0.581 RESID 225 (K): 2.281 -0.243 -0.036 1.507 1.217 -0.093 RESID 226 (N): 7.343 -0.457 7.067 3.319 2.626 0.365 RESID 228 (T): ----- -0.234 1.040 3.082 1.362 ----- RESID 229 (I): 2.883 -0.049 3.905 1.302 -0.335 -0.137 RESID 230 (P): ----- -0.054 0.111 1.835 1.036 ----- RESID 231 (G): 2.747 ----- -0.052 1.706 ----- 0.672 RESID 232 (F): 2.353 0.329 0.072 0.288 4.139 -0.001 RESID 233 (Q): 5.264 ----- -0.985 1.757 1.753 -0.035 RESID 234 (Q): 1.992 0.139 -1.008 -0.143 2.640 0.082 RESID 235 (A): 3.890 -0.245 0.080 2.617 2.837 0.489 DATA CS_STAT_INFO N RMS: 4.177 ppm Count: 122 Average Difference: -1.068 +/- 4.054 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 132 Average Difference: 0.063 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.330 ppm Count: 128 Average Difference: -0.376 +/- 1.281 ppm DATA CS_STAT_INFO CA RMS: 2.160 ppm Count: 128 Average Difference: -1.713 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.907 ppm Count: 122 Average Difference: -1.525 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 122 Average Difference: -0.147 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.299 0.180 RESID 107 (S): C 174.351 174.351 175.284 -0.933 RESID 107 (S): CA 59.866 59.866 59.241 0.625 RESID 107 (S): CB 65.266 65.266 63.525 1.741 RESID 108 (E): N 122.541 122.541 120.703 1.838 RESID 108 (E): HA 4.347 4.347 4.391 -0.044 RESID 108 (E): C 175.869 175.869 176.000 -0.131 RESID 108 (E): CA 57.652 57.652 56.086 1.566 RESID 108 (E): CB 31.700 31.700 29.801 1.899 RESID 108 (E): H 8.574 8.574 8.417 0.157 RESID 109 (A): N 125.664 125.664 125.654 0.010 RESID 109 (A): HA 4.368 4.368 4.618 -0.250 RESID 109 (A): C 177.197 177.197 176.835 0.362 RESID 109 (A): CA 53.810 53.810 51.659 2.151 RESID 109 (A): CB 20.751 20.751 19.713 1.038 RESID 109 (A): H 8.410 8.410 8.095 0.315 RESID 110 (V): N 120.724 120.724 119.902 0.822 RESID 110 (V): HA 4.335 4.335 4.517 -0.182 RESID 110 (V): C 176.849 176.849 176.051 0.798 RESID 110 (V): CA 62.790 62.790 60.742 2.049 RESID 110 (V): CB 34.768 34.768 33.730 1.038 RESID 110 (V): H 8.473 8.473 8.472 0.001 RESID 111 (M): N 125.208 125.208 126.088 -0.880 RESID 111 (M): HA 2.226 2.226 3.250 -1.024 RESID 111 (M): C 178.030 178.030 177.368 0.662 RESID 111 (M): CA 60.974 60.974 58.508 2.466 RESID 111 (M): CB 34.197 34.197 31.694 2.503 RESID 111 (M): H 8.509 8.509 8.883 -0.374 RESID 112 (E): N 118.056 118.056 117.929 0.127 RESID 112 (E): HA 3.732 3.732 3.858 -0.126 RESID 112 (E): C 177.388 177.388 178.365 -0.977 RESID 112 (E): CA 62.098 62.098 59.100 2.998 RESID 112 (E): CB 30.496 30.496 29.028 1.468 RESID 112 (E): H 9.397 9.397 8.656 0.741 RESID 113 (D): N 117.095 117.095 119.090 -1.995 RESID 113 (D): HA 4.385 4.385 4.453 -0.068 RESID 113 (D): C 176.742 176.742 177.723 -0.981 RESID 113 (D): CA 57.619 57.619 56.368 1.251 RESID 113 (D): CB 42.069 42.069 40.878 1.191 RESID 113 (D): H 7.231 7.231 7.615 -0.384 RESID 114 (V): N 118.549 118.549 118.157 0.392 RESID 114 (V): HA 3.963 3.963 3.892 0.071 RESID 114 (V): C 175.643 175.643 177.394 -1.751 RESID 114 (V): CA 65.371 65.371 64.665 0.706 RESID 114 (V): CB 33.922 33.922 31.799 2.123 RESID 114 (V): H 7.214 7.214 7.377 -0.163 RESID 115 (L): N 117.461 117.461 121.087 -3.626 RESID 115 (L): HA 3.890 3.890 3.993 -0.103 RESID 115 (L): C 178.973 178.973 178.040 0.933 RESID 115 (L): CA 57.497 57.497 57.266 0.231 RESID 115 (L): CB 42.311 42.311 41.735 0.576 RESID 115 (L): H 8.019 8.019 7.562 0.457 RESID 116 (R): N 117.365 117.365 120.163 -2.798 RESID 116 (R): HA 4.292 4.292 4.080 0.212 RESID 116 (R): C 176.509 176.509 175.089 1.420 RESID 116 (R): CA 62.423 62.423 60.835 1.588 RESID 116 (R): CB 28.327 28.327 28.507 -0.180 RESID 116 (R): H 7.882 7.882 7.531 0.351 RESID 117 (P): HA 4.434 4.434 4.572 -0.138 RESID 117 (P): C 180.558 180.558 177.555 3.003 RESID 117 (P): CA 66.904 66.904 64.057 2.847 RESID 117 (P): CB 32.861 32.861 31.506 1.355 RESID 118 (L): N 117.046 117.046 119.809 -2.763 RESID 118 (L): HA 4.060 4.060 4.045 0.015 RESID 118 (L): C 177.453 177.453 178.627 -1.174 RESID 118 (L): CA 59.318 59.318 57.225 2.093 RESID 118 (L): CB 42.719 42.719 41.422 1.297 RESID 118 (L): H 6.990 6.990 7.398 -0.408 RESID 119 (E): N 119.211 119.211 117.507 1.704 RESID 119 (E): HA 3.789 3.789 3.969 -0.180 RESID 119 (E): C 180.390 180.390 178.440 1.950 RESID 119 (E): CA 60.926 60.926 58.989 1.937 RESID 119 (E): CB 30.835 30.835 28.642 2.193 RESID 119 (E): H 8.451 8.451 8.044 0.407 RESID 120 (Q): N 119.767 119.767 119.349 0.418 RESID 120 (Q): HA 3.981 3.981 4.355 -0.374 RESID 120 (Q): C 177.214 177.214 177.983 -0.769 RESID 120 (Q): CA 59.674 59.674 57.900 1.774 RESID 120 (Q): CB 29.900 29.900 28.618 1.282 RESID 120 (Q): H 8.579 8.579 7.759 0.820 RESID 121 (A): N 121.251 121.251 123.272 -2.021 RESID 121 (A): HA 4.302 4.302 4.192 0.110 RESID 121 (A): C 179.006 179.006 178.868 0.138 RESID 121 (A): CA 56.106 56.106 55.176 0.930 RESID 121 (A): CB 18.796 18.796 18.598 0.198 RESID 121 (A): H 7.896 7.896 7.927 -0.031 RESID 122 (L): N 118.681 118.681 117.904 0.777 RESID 122 (L): HA 4.023 4.023 4.090 -0.067 RESID 122 (L): C 178.678 178.678 179.611 -0.933 RESID 122 (L): CA 59.430 59.430 56.785 2.645 RESID 122 (L): CB 42.169 42.169 40.373 1.796 RESID 122 (L): H 7.949 7.949 7.642 0.307 RESID 123 (E): N 119.947 119.947 117.763 2.184 RESID 123 (E): HA 3.991 3.991 4.010 -0.019 RESID 123 (E): C 179.753 179.753 177.488 2.265 RESID 123 (E): CA 60.882 60.882 58.834 2.049 RESID 123 (E): CB 29.848 29.848 29.194 0.654 RESID 123 (E): H 7.969 7.969 8.090 -0.121 RESID 124 (D): N 118.471 118.471 118.805 -0.334 RESID 124 (D): HA 4.354 4.354 4.645 -0.291 RESID 124 (D): C 177.642 177.642 177.835 -0.193 RESID 124 (D): CA 58.225 58.225 56.715 1.510 RESID 124 (D): CB 42.086 42.086 42.160 -0.074 RESID 124 (D): H 8.294 8.294 7.590 0.704 RESID 125 (C): N 115.072 115.072 117.597 -2.525 RESID 125 (C): HA 4.285 4.285 4.417 -0.132 RESID 125 (C): C 176.051 176.051 176.809 -0.758 RESID 125 (C): CA 63.028 63.028 60.453 2.575 RESID 125 (C): CB 28.398 28.398 27.699 0.699 RESID 125 (C): H 7.616 7.616 8.546 -0.930 RESID 126 (R): N 122.228 122.228 121.181 1.047 RESID 126 (R): HA 4.186 4.186 4.120 0.066 RESID 126 (R): C 177.484 177.484 177.840 -0.356 RESID 126 (R): CA 60.709 60.709 58.431 2.278 RESID 126 (R): CB 30.886 30.886 29.900 0.986 RESID 126 (R): H 7.728 7.728 7.626 0.102 RESID 127 (G): N 110.838 110.838 105.823 5.015 RESID 127 (G): C 173.625 173.625 175.353 -1.728 RESID 127 (G): CA 46.604 46.604 46.438 0.167 RESID 127 (G): H 8.899 8.899 7.840 1.059 RESID 128 (H): N 118.865 118.865 120.279 -1.414 RESID 128 (H): HA 4.622 4.622 4.739 -0.117 RESID 128 (H): C 174.621 174.621 174.626 -0.005 RESID 128 (H): CA 58.533 58.533 55.563 2.970 RESID 128 (H): CB 32.277 32.277 29.296 2.981 RESID 128 (H): H 7.950 7.950 7.870 0.080 RESID 129 (T): N 120.772 120.772 117.391 3.381 RESID 129 (T): HA 4.070 4.070 4.507 -0.437 RESID 129 (T): C 173.494 173.494 175.546 -2.052 RESID 129 (T): CA 64.464 64.464 60.631 3.833 RESID 129 (T): CB 70.755 70.755 68.951 1.804 RESID 129 (T): H 8.298 8.298 8.171 0.127 RESID 130 (R): N 126.026 126.026 119.563 6.463 RESID 130 (R): HA 4.143 4.143 4.216 -0.073 RESID 130 (R): C 178.098 178.098 176.485 1.613 RESID 130 (R): CA 58.467 58.467 58.265 0.202 RESID 130 (R): CB 32.071 32.071 30.484 1.587 RESID 130 (R): H 8.682 8.682 8.578 0.104 RESID 131 (K): HA 3.850 3.850 4.323 -0.473 RESID 131 (K): C 177.640 177.640 176.297 1.343 RESID 131 (K): CA 62.341 62.341 55.585 6.756 RESID 131 (K): CB 34.132 34.132 34.014 0.118 RESID 132 (Q): N 115.737 115.737 120.233 -4.496 RESID 132 (Q): HA 4.087 4.087 4.333 -0.246 RESID 132 (Q): C 178.892 178.892 177.485 1.407 RESID 132 (Q): CA 60.988 60.988 57.627 3.361 RESID 132 (Q): CB 29.818 29.818 28.169 1.649 RESID 132 (Q): H 9.043 9.043 8.662 0.381 RESID 133 (V): N 119.048 119.048 118.409 0.639 RESID 133 (V): HA 3.836 3.836 3.764 0.072 RESID 133 (V): C 178.466 178.466 176.825 1.641 RESID 133 (V): CA 66.668 66.668 65.487 1.181 RESID 133 (V): CB 33.027 33.027 30.618 2.409 RESID 133 (V): H 6.906 6.906 8.100 -1.194 RESID 134 (C): N 118.609 118.609 118.412 0.197 RESID 134 (C): HA 3.921 3.921 4.265 -0.344 RESID 134 (C): C 176.533 176.533 176.656 -0.123 RESID 134 (C): CA 65.595 65.595 62.794 2.801 RESID 134 (C): CB 27.855 27.855 28.065 -0.210 RESID 134 (C): H 7.766 7.766 8.258 -0.492 RESID 135 (D): N 119.650 119.650 122.152 -2.502 RESID 135 (D): HA 4.356 4.356 4.493 -0.137 RESID 135 (D): C 178.622 178.622 177.972 0.650 RESID 135 (D): CA 58.458 58.458 57.846 0.612 RESID 135 (D): CB 41.014 41.014 40.467 0.547 RESID 135 (D): H 8.955 8.955 7.955 1.000 RESID 136 (D): N 121.599 121.599 120.426 1.173 RESID 136 (D): HA 4.483 4.483 4.464 0.019 RESID 136 (D): C 178.367 178.367 178.359 0.008 RESID 136 (D): CA 59.253 59.253 57.182 2.071 RESID 136 (D): CB 43.268 43.268 41.060 2.208 RESID 136 (D): H 7.593 7.593 8.534 -0.941 RESID 137 (I): N 118.951 118.951 119.696 -0.745 RESID 137 (I): HA 3.475 3.475 3.746 -0.271 RESID 137 (I): C 178.280 178.280 178.024 0.256 RESID 137 (I): CA 68.576 68.576 64.786 3.790 RESID 137 (I): CB 39.050 39.050 38.075 0.975 RESID 137 (I): H 8.427 8.427 7.645 0.782 RESID 138 (S): N 114.230 114.230 115.752 -1.522 RESID 138 (S): HA 4.039 4.039 4.166 -0.127 RESID 138 (S): C 177.587 177.587 176.723 0.864 RESID 138 (S): CA 63.972 63.972 61.880 2.092 RESID 138 (S): CB 67.648 67.648 63.186 4.462 RESID 138 (S): H 8.703 8.703 8.445 0.258 RESID 139 (R): N 120.733 120.733 121.236 -0.503 RESID 139 (R): HA 4.165 4.165 4.124 0.041 RESID 139 (R): C 179.544 179.544 178.529 1.015 RESID 139 (R): CA 60.826 60.826 58.873 1.952 RESID 139 (R): CB 31.689 31.689 29.691 1.998 RESID 139 (R): H 7.910 7.910 7.920 -0.010 RESID 140 (R): N 119.560 119.560 120.278 -0.718 RESID 140 (R): HA 4.279 4.279 4.247 0.032 RESID 140 (R): C 178.626 178.626 178.222 0.404 RESID 140 (R): CA 60.440 60.440 58.179 2.261 RESID 140 (R): CB 31.195 31.195 30.189 1.006 RESID 140 (R): H 8.158 8.158 7.681 0.476 RESID 141 (L): N 119.240 119.240 120.773 -1.533 RESID 141 (L): HA 4.029 4.029 3.944 0.085 RESID 141 (L): C 179.120 179.120 178.242 0.878 RESID 141 (L): CA 58.958 58.958 57.742 1.216 RESID 141 (L): CB 41.783 41.783 41.661 0.122 RESID 141 (L): H 8.920 8.920 8.122 0.798 RESID 142 (A): N 121.973 121.973 121.631 0.342 RESID 142 (A): HA 4.190 4.190 3.905 0.285 RESID 142 (A): C 180.545 180.545 179.479 1.066 RESID 142 (A): CA 56.403 56.403 55.113 1.290 RESID 142 (A): CB 18.985 18.985 17.912 1.073 RESID 142 (A): H 7.927 7.927 7.759 0.168 RESID 143 (L): N 120.856 120.856 120.139 0.717 RESID 143 (L): HA 3.970 3.970 3.975 -0.005 RESID 143 (L): C 178.453 178.453 178.822 -0.369 RESID 143 (L): CA 59.113 59.113 57.475 1.638 RESID 143 (L): CB 43.463 43.463 42.028 1.435 RESID 143 (L): H 7.592 7.592 7.369 0.223 RESID 144 (L): N 122.265 122.265 119.038 3.227 RESID 144 (L): HA 3.045 3.045 3.076 -0.031 RESID 144 (L): C 177.353 177.353 178.624 -1.271 RESID 144 (L): CA 59.832 59.832 57.645 2.187 RESID 144 (L): CB 41.243 41.243 41.496 -0.253 RESID 144 (L): H 7.753 7.753 7.372 0.381 RESID 145 (Q): N 118.220 118.220 117.913 0.307 RESID 145 (Q): HA 3.776 3.776 3.916 -0.140 RESID 145 (Q): C 177.136 177.136 179.262 -2.126 RESID 145 (Q): CA 61.019 61.019 58.341 2.678 RESID 145 (Q): CB 29.422 29.422 27.985 1.437 RESID 145 (Q): H 8.016 8.016 8.264 -0.248 RESID 146 (E): N 119.018 119.018 120.167 -1.149 RESID 146 (E): HA 4.002 4.002 4.018 -0.016 RESID 146 (E): C 180.779 180.779 179.321 1.458 RESID 146 (E): CA 60.849 60.849 59.404 1.445 RESID 146 (E): CB 31.421 31.421 29.437 1.984 RESID 146 (E): H 8.170 8.170 8.289 -0.119 RESID 147 (Q): N 120.239 120.239 118.644 1.595 RESID 147 (Q): HA 3.983 3.983 4.156 -0.173 RESID 147 (Q): C 177.859 177.859 178.276 -0.417 RESID 147 (Q): CA 60.919 60.919 58.300 2.619 RESID 147 (Q): CB 29.849 29.849 28.314 1.535 RESID 147 (Q): H 8.608 8.608 8.212 0.396 RESID 148 (W): N 121.895 121.895 121.258 0.637 RESID 148 (W): HA 3.992 3.992 4.366 -0.374 RESID 148 (W): C 181.352 181.352 177.596 3.756 RESID 148 (W): CA 61.600 61.600 60.210 1.390 RESID 148 (W): CB 29.397 29.397 29.495 -0.098 RESID 148 (W): H 8.881 8.881 8.330 0.551 RESID 149 (A): N 123.550 123.550 119.871 3.679 RESID 149 (A): HA 4.339 4.339 4.460 -0.121 RESID 149 (A): C 179.414 179.414 179.470 -0.056 RESID 149 (A): CA 56.420 56.420 54.182 2.237 RESID 149 (A): CB 19.553 19.553 18.724 0.828 RESID 149 (A): H 9.342 9.342 7.958 1.384 RESID 150 (G): N 128.876 128.876 106.559 22.317 RESID 150 (G): C 174.719 174.719 176.033 -1.314 RESID 150 (G): CA 46.410 46.410 45.389 1.021 RESID 150 (G): H 7.961 7.961 8.035 -0.074 RESID 151 (G): N 107.927 107.927 108.344 -0.417 RESID 151 (G): C 175.708 175.708 174.426 1.282 RESID 151 (G): CA 48.024 48.024 44.716 3.308 RESID 151 (G): H 7.792 7.792 8.144 -0.352 RESID 152 (K): N 116.887 116.887 117.711 -0.824 RESID 152 (K): HA 4.340 4.340 3.766 0.574 RESID 152 (K): C 176.210 176.210 175.884 0.326 RESID 152 (K): CA 57.042 57.042 56.432 0.610 RESID 152 (K): CB 34.144 34.144 29.520 4.624 RESID 152 (K): H 8.222 8.222 8.198 0.024 RESID 153 (L): N 119.060 119.060 120.800 -1.740 RESID 153 (L): HA 4.848 4.848 4.104 0.744 RESID 153 (L): C 176.180 176.180 177.652 -1.472 RESID 153 (L): CA 54.428 54.428 55.493 -1.065 RESID 153 (L): CB 44.858 44.858 42.814 2.044 RESID 153 (L): H 8.009 8.009 7.716 0.293 RESID 154 (S): N 121.240 121.240 116.703 4.537 RESID 154 (S): HA 4.287 4.287 4.359 -0.072 RESID 154 (S): C 174.777 174.777 176.217 -1.440 RESID 154 (S): CA 59.173 59.173 58.919 0.254 RESID 154 (S): CB 66.026 66.026 64.319 1.707 RESID 154 (S): H 9.663 9.663 8.857 0.806 RESID 155 (I): N 120.889 120.889 124.206 -3.317 RESID 155 (I): HA 3.650 3.650 3.709 -0.059 RESID 155 (I): C 174.817 174.817 176.430 -1.613 RESID 155 (I): CA 68.001 68.001 65.937 2.064 RESID 155 (I): CB 37.115 37.115 36.123 0.992 RESID 155 (I): H 8.744 8.744 8.740 0.004 RESID 156 (P): HA 4.222 4.222 4.082 0.140 RESID 156 (P): C 179.249 179.249 178.453 0.796 RESID 156 (P): CA 67.321 67.321 66.034 1.287 RESID 156 (P): CB 32.698 32.698 30.834 1.865 RESID 157 (V): N 116.081 116.081 117.595 -1.514 RESID 157 (V): HA 3.246 3.246 3.497 -0.251 RESID 157 (V): C 177.458 177.458 178.253 -0.795 RESID 157 (V): CA 67.830 67.830 65.907 1.923 RESID 157 (V): CB 32.736 32.736 31.462 1.274 RESID 157 (V): H 6.543 6.543 7.873 -1.330 RESID 158 (K): N 119.683 119.683 120.379 -0.696 RESID 158 (K): HA 3.346 3.346 3.826 -0.480 RESID 158 (K): C 179.120 179.120 178.573 0.547 RESID 158 (K): CA 62.091 62.091 58.954 3.137 RESID 158 (K): CB 33.906 33.906 31.463 2.443 RESID 158 (K): H 7.678 7.678 7.843 -0.165 RESID 159 (K): N 117.028 117.028 120.092 -3.064 RESID 159 (K): HA 3.994 3.994 3.936 0.058 RESID 159 (K): C 180.318 180.318 179.393 0.925 RESID 159 (K): CA 61.186 61.186 59.834 1.352 RESID 159 (K): CB 34.228 34.228 32.181 2.047 RESID 159 (K): H 8.481 8.481 7.580 0.901 RESID 160 (R): N 118.837 118.837 118.830 0.007 RESID 160 (R): HA 4.111 4.111 4.062 0.049 RESID 160 (R): C 178.789 178.789 178.874 -0.085 RESID 160 (R): CA 60.886 60.886 58.561 2.325 RESID 160 (R): CB 31.761 31.761 29.799 1.962 RESID 160 (R): H 8.112 8.112 7.812 0.300 RESID 161 (M): N 118.107 118.107 118.716 -0.609 RESID 161 (M): HA 4.886 4.886 4.442 0.444 RESID 161 (M): C 178.599 178.599 177.749 0.850 RESID 161 (M): CA 56.947 56.947 57.095 -0.148 RESID 161 (M): CB 30.642 30.642 32.417 -1.775 RESID 161 (M): H 8.642 8.642 7.815 0.827 RESID 162 (A): N 122.349 122.349 123.008 -0.659 RESID 162 (A): HA 4.182 4.182 4.131 0.051 RESID 162 (A): C 180.324 180.324 179.720 0.604 RESID 162 (A): CA 56.796 56.796 55.106 1.690 RESID 162 (A): CB 18.756 18.756 18.168 0.588 RESID 162 (A): H 8.058 8.058 8.507 -0.449 RESID 163 (L): N 119.486 119.486 119.213 0.273 RESID 163 (L): HA 4.197 4.197 4.096 0.101 RESID 163 (L): C 178.571 178.571 178.677 -0.106 RESID 163 (L): CA 59.049 59.049 57.513 1.536 RESID 163 (L): CB 42.902 42.902 41.534 1.368 RESID 163 (L): H 7.491 7.491 7.561 -0.070 RESID 164 (L): N 122.488 122.488 121.233 1.255 RESID 164 (L): HA 3.829 3.829 3.817 0.012 RESID 164 (L): C 179.708 179.708 178.514 1.194 RESID 164 (L): CA 62.588 62.588 58.214 4.375 RESID 164 (L): CB 43.391 43.391 41.800 1.591 RESID 164 (L): H 8.752 8.752 7.322 1.430 RESID 165 (V): N 115.510 115.510 118.200 -2.690 RESID 165 (V): HA 3.746 3.746 3.486 0.260 RESID 165 (V): C 178.030 178.030 178.129 -0.099 RESID 165 (V): CA 68.299 68.299 66.537 1.762 RESID 165 (V): CB 32.984 32.984 31.486 1.498 RESID 165 (V): H 8.359 8.359 7.799 0.560 RESID 166 (Q): N 123.522 123.522 116.508 7.014 RESID 166 (Q): HA 4.123 4.123 3.973 0.150 RESID 166 (Q): C 179.298 179.298 178.310 0.988 RESID 166 (Q): CA 60.447 60.447 58.677 1.770 RESID 166 (Q): CB 29.702 29.702 27.887 1.815 RESID 166 (Q): H 7.814 7.814 7.641 0.173 RESID 167 (E): N 119.540 119.540 119.285 0.255 RESID 167 (E): HA 4.568 4.568 4.128 0.440 RESID 167 (E): C 179.546 179.546 178.848 0.698 RESID 167 (E): CA 59.592 59.592 57.609 1.983 RESID 167 (E): CB 29.745 29.745 29.156 0.589 RESID 167 (E): H 8.235 8.235 7.577 0.658 RESID 168 (L): N 120.668 120.668 120.673 -0.005 RESID 168 (L): HA 3.742 3.742 4.014 -0.272 RESID 168 (L): C 180.824 180.824 177.896 2.928 RESID 168 (L): CA 59.810 59.810 57.146 2.664 RESID 168 (L): CB 44.339 44.339 42.258 2.081 RESID 168 (L): H 8.606 8.606 8.247 0.359 RESID 169 (S): N 116.809 116.809 111.391 5.418 RESID 169 (S): HA 4.171 4.171 4.426 -0.255 RESID 169 (S): C 174.826 174.826 174.248 0.578 RESID 169 (S): CA 62.924 62.924 58.640 4.284 RESID 169 (S): CB 64.451 64.451 63.463 0.988 RESID 169 (S): H 8.771 8.771 7.675 1.096 RESID 170 (S): N 114.550 114.550 115.075 -0.525 RESID 170 (S): HA 4.217 4.217 4.418 -0.201 RESID 170 (S): C 172.334 172.334 172.447 -0.113 RESID 170 (S): CA 59.713 59.713 56.977 2.736 RESID 170 (S): CB 64.736 64.736 65.085 -0.349 RESID 170 (S): H 7.235 7.235 7.099 0.136 RESID 171 (H): N 113.323 113.323 117.064 -3.741 RESID 171 (H): HA 2.083 2.083 3.922 -1.839 RESID 171 (H): C 173.019 173.019 174.647 -1.628 RESID 171 (H): CA 56.195 56.195 55.425 0.770 RESID 171 (H): CB 27.171 27.171 29.492 -2.321 RESID 171 (H): H 7.478 7.478 8.460 -0.982 RESID 172 (R): N 120.421 120.421 122.064 -1.643 RESID 172 (R): HA 4.190 4.190 4.283 -0.093 RESID 172 (R): C 176.406 176.406 175.270 1.136 RESID 172 (R): CA 56.224 56.224 53.969 2.255 RESID 172 (R): CB 28.760 28.760 27.891 0.869 RESID 172 (R): H 7.778 7.778 7.213 0.565 RESID 173 (W): N 119.398 119.398 121.333 -1.935 RESID 173 (W): HA 4.077 4.077 4.389 -0.312 RESID 173 (W): C 178.610 178.610 177.569 1.041 RESID 173 (W): CA 59.805 59.805 60.081 -0.276 RESID 173 (W): CB 31.826 31.826 29.541 2.284 RESID 173 (W): H 6.458 6.458 7.558 -1.100 RESID 174 (D): N 116.076 116.076 119.733 -3.657 RESID 174 (D): HA 4.395 4.395 4.471 -0.076 RESID 174 (D): C 178.097 178.097 177.932 0.165 RESID 174 (D): CA 58.603 58.603 57.371 1.232 RESID 174 (D): CB 41.348 41.348 40.694 0.654 RESID 174 (D): H 8.632 8.632 8.442 0.190 RESID 175 (A): N 123.837 123.837 121.011 2.826 RESID 175 (A): HA 4.225 4.225 4.099 0.126 RESID 175 (A): C 181.054 181.054 179.125 1.929 RESID 175 (A): CA 56.230 56.230 54.327 1.903 RESID 175 (A): CB 19.422 19.422 18.199 1.223 RESID 175 (A): H 7.813 7.813 8.090 -0.277 RESID 176 (A): N 120.251 120.251 118.963 1.288 RESID 176 (A): HA 4.084 4.084 4.014 0.070 RESID 176 (A): C 179.002 179.002 178.375 0.627 RESID 176 (A): CA 56.892 56.892 54.532 2.360 RESID 176 (A): CB 19.135 19.135 18.362 0.773 RESID 176 (A): H 8.160 8.160 7.579 0.581 RESID 177 (D): N 118.563 118.563 118.820 -0.257 RESID 177 (D): HA 4.623 4.623 4.698 -0.075 RESID 177 (D): C 178.875 178.875 177.536 1.339 RESID 177 (D): CA 58.921 58.921 57.176 1.745 RESID 177 (D): CB 43.043 43.043 41.570 1.473 RESID 177 (D): H 8.698 8.698 7.767 0.931 RESID 178 (D): N 119.854 119.854 120.729 -0.875 RESID 178 (D): HA 4.361 4.361 4.383 -0.022 RESID 178 (D): C 179.303 179.303 178.484 0.819 RESID 178 (D): CA 59.077 59.077 57.327 1.750 RESID 178 (D): CB 42.178 42.178 41.013 1.165 RESID 178 (D): H 8.549 8.549 7.747 0.802 RESID 179 (I): N 121.160 121.160 114.171 6.989 RESID 179 (I): HA 3.811 3.811 3.942 -0.131 RESID 179 (I): C 176.483 176.483 177.005 -0.522 RESID 179 (I): CA 66.453 66.453 63.119 3.334 RESID 179 (I): CB 39.172 39.172 36.960 2.212 RESID 179 (I): H 7.785 7.785 7.513 0.272 RESID 180 (H): N 123.662 123.662 119.808 3.854 RESID 180 (H): HA 4.296 4.296 4.473 -0.177 RESID 180 (H): C 176.309 176.309 177.647 -1.338 RESID 180 (H): CA 61.684 61.684 60.044 1.639 RESID 180 (H): CB 29.366 29.366 29.531 -0.165 RESID 180 (H): H 8.159 8.159 7.654 0.505 RESID 181 (R): N 120.178 120.178 119.554 0.624 RESID 181 (R): HA 3.278 3.278 4.154 -0.876 RESID 181 (R): C 179.106 179.106 178.799 0.307 RESID 181 (R): CA 61.203 61.203 58.493 2.710 RESID 181 (R): CB 31.293 31.293 29.276 2.018 RESID 181 (R): H 8.069 8.069 7.624 0.445 RESID 182 (S): N 114.683 114.683 115.282 -0.599 RESID 182 (S): HA 4.251 4.251 4.268 -0.017 RESID 182 (S): C 176.845 176.845 176.413 0.432 RESID 182 (S): CA 62.484 62.484 61.568 0.916 RESID 182 (S): CB 64.001 64.001 62.953 1.048 RESID 182 (S): H 7.932 7.932 7.670 0.262 RESID 183 (L): N 123.930 123.930 122.039 1.891 RESID 183 (L): HA 4.134 4.134 4.233 -0.099 RESID 183 (L): C 178.157 178.157 178.696 -0.539 RESID 183 (L): CA 59.734 59.734 57.247 2.487 RESID 183 (L): CB 44.324 44.324 41.902 2.422 RESID 183 (L): H 8.018 8.018 7.312 0.706 RESID 184 (M): N 115.741 115.741 117.244 -1.503 RESID 184 (M): HA 4.062 4.062 4.186 -0.124 RESID 184 (M): C 176.846 176.846 178.086 -1.240 RESID 184 (M): CA 57.300 57.300 59.209 -1.909 RESID 184 (M): CB 32.309 32.309 32.766 -0.457 RESID 184 (M): H 7.595 7.595 8.488 -0.893 RESID 185 (V): N 116.853 116.853 116.378 0.475 RESID 185 (V): HA 3.841 3.841 3.996 -0.155 RESID 185 (V): C 178.329 178.329 176.105 2.224 RESID 185 (V): CA 66.402 66.402 64.106 2.296 RESID 185 (V): CB 33.923 33.923 32.696 1.227 RESID 185 (V): H 7.394 7.394 7.681 -0.287 RESID 186 (D): N 117.411 117.411 118.871 -1.460 RESID 186 (D): HA 4.424 4.424 4.815 -0.391 RESID 186 (D): C 177.211 177.211 176.525 0.686 RESID 186 (D): CA 57.537 57.537 55.421 2.116 RESID 186 (D): CB 43.841 43.841 43.064 0.777 RESID 186 (D): H 8.087 8.087 7.584 0.503 RESID 187 (H): N 117.650 117.650 119.404 -1.754 RESID 187 (H): HA 5.043 5.043 4.866 0.177 RESID 187 (H): C 176.373 176.373 175.064 1.309 RESID 187 (H): CA 56.476 56.476 55.139 1.337 RESID 187 (H): CB 31.746 31.746 30.515 1.231 RESID 187 (H): H 8.053 8.053 8.391 -0.338 RESID 188 (V): N 120.582 120.582 120.692 -0.110 RESID 188 (V): HA 3.841 3.841 3.936 -0.095 RESID 188 (V): C 176.611 176.611 176.620 -0.009 RESID 188 (V): CA 67.293 67.293 63.971 3.322 RESID 188 (V): CB 32.759 32.759 31.574 1.185 RESID 188 (V): H 7.223 7.223 8.278 -1.055 RESID 189 (T): N 113.382 113.382 107.673 5.709 RESID 189 (T): HA 4.160 4.160 4.264 -0.104 RESID 189 (T): C 176.737 176.737 174.806 1.931 RESID 189 (T): CA 66.508 66.508 63.326 3.182 RESID 189 (T): CB 69.823 69.823 68.772 1.050 RESID 189 (T): H 7.942 7.942 8.032 -0.090 RESID 190 (E): N 119.757 119.757 121.786 -2.029 RESID 190 (E): HA 4.505 4.505 4.471 0.034 RESID 190 (E): C 178.280 178.280 177.380 0.900 RESID 190 (E): CA 59.759 59.759 57.270 2.489 RESID 190 (E): CB 33.698 33.698 32.187 1.511 RESID 190 (E): H 7.844 7.844 7.773 0.071 RESID 191 (V): N 130.934 130.934 115.309 15.625 RESID 191 (V): HA 4.102 4.102 3.519 0.583 RESID 191 (V): C 177.623 177.623 175.699 1.924 RESID 191 (V): CA 60.981 60.981 61.727 -0.746 RESID 191 (V): CB 33.643 33.643 32.451 1.192 RESID 191 (V): H 7.251 7.251 7.709 -0.458 RESID 192 (S): N 116.247 116.247 114.193 2.054 RESID 192 (S): HA 3.912 3.912 4.032 -0.120 RESID 192 (S): C 176.209 176.209 175.704 0.505 RESID 192 (S): CA 64.177 64.177 60.309 3.868 RESID 192 (S): H 7.732 7.732 8.057 -0.325 RESID 193 (Q): N 118.123 118.123 121.256 -3.133 RESID 193 (Q): HA 4.218 4.218 4.213 0.005 RESID 193 (Q): C 176.668 176.668 177.126 -0.458 RESID 193 (Q): CA 60.004 60.004 58.032 1.972 RESID 193 (Q): CB 30.771 30.771 29.169 1.603 RESID 193 (Q): H 8.595 8.595 8.091 0.504 RESID 194 (W): N 111.239 111.239 116.511 -5.272 RESID 194 (W): HA 5.083 5.083 4.966 0.117 RESID 194 (W): C 179.192 179.192 177.530 1.662 RESID 194 (W): CA 56.589 56.589 56.451 0.138 RESID 194 (W): CB 33.542 33.542 29.914 3.628 RESID 194 (W): H 6.891 6.891 7.123 -0.232 RESID 195 (M): N 125.135 125.135 119.502 5.633 RESID 195 (M): HA 4.435 4.435 4.232 0.203 RESID 195 (M): C 177.344 177.344 177.212 0.132 RESID 195 (M): CA 59.666 59.666 58.985 0.681 RESID 195 (M): CB 31.535 31.535 32.121 -0.586 RESID 195 (M): H 8.255 8.255 7.301 0.954 RESID 196 (V): N 117.564 117.564 113.961 3.603 RESID 196 (V): HA 3.845 3.845 3.725 0.120 RESID 196 (V): C 177.994 177.994 177.606 0.388 RESID 196 (V): CA 66.868 66.868 64.552 2.316 RESID 196 (V): CB 33.021 33.021 31.384 1.637 RESID 196 (V): H 8.116 8.116 7.473 0.643 RESID 197 (G): N 131.356 131.356 108.194 23.162 RESID 197 (G): C 173.921 173.921 176.048 -2.127 RESID 197 (G): CA 48.221 48.221 47.061 1.160 RESID 197 (G): H 7.731 7.731 8.163 -0.432 RESID 198 (V): N 122.081 122.081 120.291 1.790 RESID 198 (V): HA 3.575 3.575 3.837 -0.262 RESID 198 (V): C 176.638 176.638 177.847 -1.209 RESID 198 (V): CA 67.989 67.989 65.728 2.261 RESID 198 (V): CB 33.056 33.056 31.440 1.616 RESID 198 (V): H 7.215 7.215 7.665 -0.450 RESID 199 (K): N 119.054 119.054 118.567 0.487 RESID 199 (K): HA 3.401 3.401 4.121 -0.720 RESID 199 (K): C 178.762 178.762 178.990 -0.228 RESID 199 (K): CA 61.034 61.034 59.859 1.175 RESID 199 (K): CB 33.437 33.437 32.017 1.419 RESID 199 (K): H 8.372 8.372 7.260 1.112 RESID 200 (R): N 117.982 117.982 119.688 -1.706 RESID 200 (R): HA 4.189 4.189 4.145 0.044 RESID 200 (R): C 177.288 177.288 178.432 -1.144 RESID 200 (R): CA 58.651 58.651 58.417 0.234 RESID 200 (R): CB 31.182 31.182 30.036 1.146 RESID 200 (R): H 7.690 7.690 7.433 0.257 RESID 201 (L): N 120.496 120.496 122.158 -1.662 RESID 201 (L): HA 3.970 3.970 4.009 -0.039 RESID 201 (L): C 177.943 177.943 178.307 -0.364 RESID 201 (L): CA 59.517 59.517 58.242 1.275 RESID 201 (L): CB 43.866 43.866 42.000 1.866 RESID 201 (L): H 8.033 8.033 7.534 0.499 RESID 202 (I): N 117.561 117.561 118.768 -1.207 RESID 202 (I): HA 3.381 3.381 3.507 -0.126 RESID 202 (I): C 176.655 176.655 177.543 -0.888 RESID 202 (I): CA 67.813 67.813 64.409 3.404 RESID 202 (I): CB 40.107 40.107 37.389 2.718 RESID 202 (I): H 8.032 8.032 7.504 0.528 RESID 203 (A): N 119.489 119.489 121.337 -1.848 RESID 203 (A): HA 3.876 3.876 3.960 -0.084 RESID 203 (A): C 181.084 181.084 179.553 1.531 RESID 203 (A): CA 56.508 56.508 55.190 1.318 RESID 203 (A): CB 19.706 19.706 18.089 1.617 RESID 203 (A): H 7.226 7.226 7.618 -0.392 RESID 204 (E): N 118.609 118.609 118.250 0.359 RESID 204 (E): HA 3.971 3.971 4.094 -0.123 RESID 204 (E): C 179.562 179.562 179.111 0.451 RESID 204 (E): CA 59.757 59.757 58.555 1.202 RESID 204 (E): CB 31.102 31.102 29.496 1.606 RESID 204 (E): H 8.791 8.791 7.780 1.011 RESID 205 (K): N 121.131 121.131 119.552 1.579 RESID 205 (K): HA 3.808 3.808 3.888 -0.080 RESID 205 (K): C 178.200 178.200 178.676 -0.476 RESID 205 (K): CA 59.495 59.495 58.081 1.414 RESID 205 (K): CB 31.510 31.510 31.484 0.026 RESID 205 (K): H 8.476 8.476 7.846 0.630 RESID 206 (R): N 119.385 119.385 118.303 1.082 RESID 206 (R): HA 2.347 2.347 4.119 -1.772 RESID 206 (R): C 178.458 178.458 178.751 -0.293 RESID 206 (R): CA 60.100 60.100 58.792 1.308 RESID 206 (R): CB 31.317 31.317 29.548 1.769 RESID 206 (R): H 7.856 7.856 7.576 0.280 RESID 207 (S): N 113.946 113.946 113.799 0.147 RESID 207 (S): HA 4.142 4.142 4.223 -0.081 RESID 207 (S): C 176.074 176.074 176.198 -0.124 RESID 207 (S): CA 62.047 62.047 60.472 1.575 RESID 207 (S): CB 64.679 64.679 62.860 1.819 RESID 207 (S): H 7.454 7.454 8.012 -0.558 RESID 208 (L): N 122.148 122.148 121.894 0.254 RESID 208 (L): HA 3.798 3.798 3.932 -0.134 RESID 208 (L): C 177.749 177.749 178.361 -0.612 RESID 208 (L): CA 58.072 58.072 57.489 0.583 RESID 208 (L): CB 43.456 43.456 41.752 1.704 RESID 208 (L): H 7.551 7.551 7.485 0.066 RESID 209 (F): N 118.533 118.533 117.559 0.974 RESID 209 (F): HA 4.463 4.463 4.113 0.350 RESID 209 (F): C 176.401 176.401 176.756 -0.355 RESID 209 (F): CA 60.448 60.448 61.717 -1.268 RESID 209 (F): CB 41.175 41.175 38.625 2.550 RESID 209 (F): H 7.777 7.777 7.612 0.165 RESID 210 (S): N 115.725 115.725 112.081 3.644 RESID 210 (S): HA 4.416 4.416 4.346 0.070 RESID 210 (S): C 175.089 175.089 175.541 -0.452 RESID 210 (S): CA 60.629 60.629 59.761 0.868 RESID 210 (S): CB 65.265 65.265 62.949 2.316 RESID 210 (S): H 7.880 7.880 7.547 0.333 RESID 211 (E): N 122.913 122.913 120.074 2.839 RESID 211 (E): HA 4.246 4.246 4.252 -0.006 RESID 211 (E): C 177.126 177.126 177.050 0.076 RESID 211 (E): CA 58.603 58.603 57.240 1.363 RESID 211 (E): CB 31.587 31.587 29.945 1.641 RESID 211 (E): H 8.313 8.313 7.660 0.653 RESID 212 (E): N 120.869 120.869 119.762 1.107 RESID 212 (E): HA 4.237 4.237 4.408 -0.171 RESID 212 (E): C 177.072 177.072 174.734 2.338 RESID 212 (E): CA 58.682 58.682 56.174 2.508 RESID 212 (E): CB 31.542 31.542 30.616 0.926 RESID 212 (E): H 8.255 8.255 7.766 0.489 RESID 213 (A): N 124.270 124.270 122.858 1.412 RESID 213 (A): HA 4.226 4.226 4.426 -0.200 RESID 213 (A): C 178.127 178.127 176.333 1.794 RESID 213 (A): CA 54.430 54.430 51.401 3.029 RESID 213 (A): CB 20.229 20.229 21.494 -1.265 RESID 213 (A): H 8.179 8.179 8.162 0.017 RESID 214 (A): N 122.462 122.462 123.587 -1.125 RESID 214 (A): HA 4.312 4.312 4.281 0.031 RESID 214 (A): C 178.006 178.006 176.887 1.119 RESID 214 (A): CA 54.214 54.214 52.427 1.787 RESID 214 (A): CB 20.391 20.391 17.619 2.772 RESID 214 (A): H 8.111 8.111 8.391 -0.280 RESID 215 (N): N 117.716 117.716 119.327 -1.611 RESID 215 (N): HA 4.660 4.660 4.846 -0.186 RESID 215 (N): C 175.710 175.710 174.669 1.041 RESID 215 (N): CA 54.819 54.819 53.090 1.729 RESID 215 (N): CB 40.395 40.395 39.951 0.444 RESID 215 (N): H 8.249 8.249 8.132 0.117 RESID 216 (E): N 121.563 121.563 120.919 0.644 RESID 216 (E): HA 4.244 4.244 4.278 -0.034 RESID 216 (E): C 176.856 176.856 176.036 0.820 RESID 216 (E): CA 58.160 58.160 56.137 2.023 RESID 216 (E): CB 31.800 31.800 27.968 3.832 RESID 216 (E): H 8.306 8.306 7.974 0.332 RESID 217 (E): N 121.915 121.915 122.100 -0.185 RESID 217 (E): HA 4.233 4.233 3.977 0.256 RESID 217 (E): C 177.015 177.015 175.733 1.282 RESID 217 (E): CA 58.421 58.421 56.920 1.501 RESID 217 (E): CB 31.490 31.490 28.464 3.026 RESID 217 (E): H 8.368 8.368 8.327 0.041 RESID 218 (K): N 122.104 122.104 120.089 2.015 RESID 218 (K): HA 4.330 4.330 4.364 -0.034 RESID 218 (K): C 177.018 177.018 176.540 0.478 RESID 218 (K): CA 57.988 57.988 56.441 1.547 RESID 218 (K): CB 34.350 34.350 31.047 3.303 RESID 218 (K): H 8.280 8.280 8.429 -0.149 RESID 219 (S): N 116.631 116.631 117.086 -0.455 RESID 219 (S): HA 4.406 4.406 4.407 -0.001 RESID 219 (S): C 174.738 174.738 174.704 0.034 RESID 219 (S): CA 60.021 60.021 58.871 1.150 RESID 219 (S): CB 65.267 65.267 63.164 2.103 RESID 219 (S): H 8.283 8.283 8.234 0.049 RESID 220 (A): N 125.911 125.911 122.208 3.703 RESID 220 (A): HA 4.324 4.324 4.532 -0.208 RESID 220 (A): C 177.791 177.791 176.561 1.230 RESID 220 (A): CA 54.145 54.145 52.081 2.064 RESID 220 (A): CB 20.591 20.591 18.756 1.835 RESID 220 (A): H 8.302 8.302 8.367 -0.065 RESID 221 (A): N 122.782 122.782 122.885 -0.103 RESID 221 (A): HA 4.309 4.309 4.585 -0.276 RESID 221 (A): C 178.245 178.245 176.751 1.494 RESID 221 (A): CA 54.262 54.262 51.752 2.510 RESID 221 (A): CB 20.620 20.620 19.197 1.423 RESID 221 (A): H 8.210 8.210 7.686 0.524 RESID 222 (T): N 112.645 112.645 116.754 -4.109 RESID 222 (T): HA 3.899 3.899 4.232 -0.333 RESID 222 (T): C 174.483 174.483 174.082 0.401 RESID 222 (T): CA 63.151 63.151 63.697 -0.546 RESID 222 (T): CB 71.228 71.228 67.417 3.811 RESID 222 (T): H 7.998 7.998 7.986 0.012 RESID 223 (A): N 125.917 125.917 130.404 -4.487 RESID 223 (A): HA 3.891 3.891 4.485 -0.594 RESID 223 (A): C 177.895 177.895 176.134 1.761 RESID 223 (A): CA 53.927 53.927 51.510 2.417 RESID 223 (A): CB 20.693 20.693 21.447 -0.754 RESID 223 (A): H 8.181 8.181 8.190 -0.009 RESID 224 (E): N 119.990 119.990 122.011 -2.021 RESID 224 (E): HA 4.251 4.251 4.455 -0.204 RESID 224 (E): C 176.798 176.798 175.409 1.389 RESID 224 (E): CA 57.788 57.788 56.316 1.472 RESID 224 (E): CB 31.642 31.642 30.055 1.587 RESID 224 (E): H 8.310 8.310 8.571 -0.261 RESID 225 (K): N 122.724 122.724 125.830 -3.106 RESID 225 (K): HA 4.335 4.335 4.504 -0.169 RESID 225 (K): C 175.295 175.295 175.440 -0.145 RESID 225 (K): CA 57.750 57.750 56.214 1.536 RESID 225 (K): CB 34.542 34.542 33.392 1.150 RESID 225 (K): H 8.305 8.305 8.446 -0.141 RESID 226 (N): N 125.816 125.816 124.157 1.659 RESID 226 (N): HA 4.344 4.344 4.859 -0.515 RESID 226 (N): C 179.528 179.528 174.950 4.578 RESID 226 (N): CA 55.994 55.994 53.050 2.943 RESID 226 (N): CB 41.905 41.905 39.210 2.695 RESID 226 (N): H 8.062 8.062 8.677 -0.615 RESID 228 (T): HA 4.276 4.276 4.123 0.153 RESID 228 (T): C 174.370 174.370 174.216 0.154 RESID 228 (T): CA 63.277 63.277 62.381 0.896 RESID 228 (T): CB 71.182 71.182 68.667 2.515 RESID 229 (I): N 126.027 126.027 123.820 2.207 RESID 229 (I): HA 4.452 4.452 4.532 -0.080 RESID 229 (I): C 178.025 178.025 175.377 2.648 RESID 229 (I): CA 60.050 60.050 58.688 1.362 RESID 229 (I): CB 40.141 40.141 39.330 0.812 RESID 229 (I): H 8.511 8.511 8.106 0.405 RESID 230 (P): HA 4.374 4.374 4.563 -0.189 RESID 230 (P): C 177.348 177.348 176.903 0.445 RESID 230 (P): CA 65.121 65.121 63.833 1.288 RESID 230 (P): CB 33.446 33.446 32.315 1.131 RESID 231 (G): N 109.510 109.510 106.338 3.172 RESID 231 (G): C 174.036 174.036 175.165 -1.129 RESID 231 (G): CA 46.704 46.704 45.035 1.669 RESID 231 (G): H 8.449 8.449 8.222 0.227 RESID 232 (F): N 120.159 120.159 119.639 0.520 RESID 232 (F): HA 4.549 4.549 4.459 0.090 RESID 232 (F): C 175.554 175.554 176.081 -0.527 RESID 232 (F): CA 59.382 59.382 59.189 0.193 RESID 232 (F): CB 41.332 41.332 39.338 1.994 RESID 232 (F): H 8.027 8.027 7.949 0.078 RESID 233 (Q): N 122.826 122.826 117.623 5.203 RESID 233 (Q): C 175.121 175.121 175.393 -0.272 RESID 233 (Q): CA 56.979 56.979 55.272 1.707 RESID 233 (Q): CB 31.049 31.049 27.769 3.280 RESID 233 (Q): H 8.244 8.244 8.059 0.185 RESID 234 (Q): N 122.191 122.191 123.131 -0.940 RESID 234 (Q): HA 4.241 4.241 4.390 -0.149 RESID 234 (Q): C 175.406 175.406 175.402 0.004 RESID 234 (Q): CA 57.204 57.204 57.308 -0.104 RESID 234 (Q): CB 31.589 31.589 29.285 2.304 RESID 234 (Q): H 8.302 8.302 8.489 -0.187 RESID 235 (A): N 126.651 126.651 122.108 4.543 RESID 235 (A): HA 4.369 4.369 4.505 -0.136 RESID 235 (A): C 176.730 176.730 177.807 -1.077 RESID 235 (A): CA 53.867 53.867 52.559 1.308 RESID 235 (A): CB 20.976 20.976 19.284 1.692 RESID 235 (A): H 8.419 8.419 8.706 -0.287 N HA C CA CB H RESID 108 (E): 1.838 -0.044 -0.131 1.566 1.899 0.157 RESID 109 (A): 0.010 -0.250 0.362 2.151 1.038 0.315 RESID 110 (V): 0.822 -0.182 0.798 2.049 1.038 0.001 RESID 111 (M): -0.880 -1.024 0.662 2.466 2.503 -0.374 RESID 112 (E): 0.127 -0.126 -0.977 2.998 1.468 0.741 RESID 113 (D): -1.995 -0.068 -0.981 1.251 1.191 -0.384 RESID 114 (V): 0.392 0.071 -1.751 0.706 2.123 -0.163 RESID 115 (L): -3.626 -0.103 0.933 0.231 0.576 0.457 RESID 116 (R): -2.798 0.212 1.420 1.588 -0.180 0.351 RESID 117 (P): ----- -0.138 3.003 2.847 1.355 ----- RESID 118 (L): -2.763 0.015 -1.174 2.093 1.297 -0.408 RESID 119 (E): 1.704 -0.180 1.950 1.937 2.193 0.407 RESID 120 (Q): 0.418 -0.374 -0.769 1.774 1.282 0.820 RESID 121 (A): -2.021 0.110 0.138 0.930 0.198 -0.031 RESID 122 (L): 0.777 -0.067 -0.933 2.645 1.796 0.307 RESID 123 (E): 2.184 -0.019 2.265 2.049 0.654 -0.121 RESID 124 (D): -0.334 -0.291 -0.193 1.510 -0.074 0.704 RESID 125 (C): -2.525 -0.132 -0.758 2.575 0.699 -0.930 RESID 126 (R): 1.047 0.066 -0.356 2.278 0.986 0.102 RESID 127 (G): 5.015 ----- -1.728 0.167 ----- 1.059 RESID 128 (H): -1.414 -0.117 -0.005 2.970 2.981 0.080 RESID 129 (T): 3.381 -0.437 -2.052 3.833 1.804 0.127 RESID 130 (R): 6.463 -0.073 1.613 0.202 1.587 0.104 RESID 131 (K): ----- -0.473 1.343 6.756 0.118 ----- RESID 132 (Q): -4.496 -0.246 1.407 3.361 1.649 0.381 RESID 133 (V): 0.639 0.072 1.641 1.181 2.409 -1.194 RESID 134 (C): 0.197 -0.344 -0.123 2.801 -0.210 -0.492 RESID 135 (D): -2.502 -0.137 0.650 0.612 0.547 1.000 RESID 136 (D): 1.173 0.019 0.008 2.071 2.208 -0.941 RESID 137 (I): -0.745 -0.271 0.256 3.790 0.975 0.782 RESID 138 (S): -1.522 -0.127 0.864 2.092 4.462 0.258 RESID 139 (R): -0.503 0.041 1.015 1.952 1.998 -0.010 RESID 140 (R): -0.718 0.032 0.404 2.261 1.006 0.476 RESID 141 (L): -1.533 0.085 0.878 1.216 0.122 0.798 RESID 142 (A): 0.342 0.285 1.066 1.290 1.073 0.168 RESID 143 (L): 0.717 -0.005 -0.369 1.638 1.435 0.223 RESID 144 (L): 3.227 -0.031 -1.271 2.187 -0.253 0.381 RESID 145 (Q): 0.307 -0.140 -2.126 2.678 1.437 -0.248 RESID 146 (E): -1.149 -0.016 1.458 1.445 1.984 -0.119 RESID 147 (Q): 1.595 -0.173 -0.417 2.619 1.535 0.396 RESID 148 (W): 0.637 -0.374 3.756 1.390 -0.098 0.551 RESID 149 (A): 3.679 -0.121 -0.056 2.237 0.828 1.384 RESID 150 (G): 22.317 ----- -1.314 1.021 ----- -0.074 RESID 151 (G): -0.417 ----- 1.282 3.308 ----- -0.352 RESID 152 (K): -0.824 0.574 0.326 0.610 4.624 0.024 RESID 153 (L): -1.740 0.744 -1.472 -1.065 2.044 0.293 RESID 154 (S): 4.537 -0.072 -1.440 0.254 1.707 0.806 RESID 155 (I): -3.317 -0.059 -1.613 2.064 0.992 0.004 RESID 156 (P): ----- 0.140 0.796 1.287 1.865 ----- RESID 157 (V): -1.514 -0.251 -0.795 1.923 1.274 -1.330 RESID 158 (K): -0.696 -0.480 0.547 3.137 2.443 -0.165 RESID 159 (K): -3.064 0.058 0.925 1.352 2.047 0.901 RESID 160 (R): 0.007 0.049 -0.085 2.325 1.962 0.300 RESID 161 (M): -0.609 0.444 0.850 -0.148 -1.775 0.827 RESID 162 (A): -0.659 0.051 0.604 1.690 0.588 -0.449 RESID 163 (L): 0.273 0.101 -0.106 1.536 1.368 -0.070 RESID 164 (L): 1.255 0.012 1.194 4.375 1.591 1.430 RESID 165 (V): -2.690 0.260 -0.099 1.762 1.498 0.560 RESID 166 (Q): 7.014 0.150 0.988 1.770 1.815 0.173 RESID 167 (E): 0.255 0.440 0.698 1.983 0.589 0.658 RESID 168 (L): -0.005 -0.272 2.928 2.664 2.081 0.359 RESID 169 (S): 5.418 -0.255 0.578 4.284 0.988 1.096 RESID 170 (S): -0.525 -0.201 -0.113 2.736 -0.349 0.136 RESID 171 (H): -3.741 -1.839 -1.628 0.770 -2.321 -0.982 RESID 172 (R): -1.643 -0.093 1.136 2.255 0.869 0.565 RESID 173 (W): -1.935 -0.312 1.041 -0.276 2.284 -1.100 RESID 174 (D): -3.657 -0.076 0.165 1.232 0.654 0.190 RESID 175 (A): 2.826 0.126 1.929 1.903 1.223 -0.277 RESID 176 (A): 1.288 0.070 0.627 2.360 0.773 0.581 RESID 177 (D): -0.257 -0.075 1.339 1.745 1.473 0.931 RESID 178 (D): -0.875 -0.022 0.819 1.750 1.165 0.802 RESID 179 (I): 6.989 -0.131 -0.522 3.334 2.212 0.272 RESID 180 (H): 3.854 -0.177 -1.338 1.639 -0.165 0.505 RESID 181 (R): 0.624 -0.876 0.307 2.710 2.018 0.445 RESID 182 (S): -0.599 -0.017 0.432 0.916 1.048 0.262 RESID 183 (L): 1.891 -0.099 -0.539 2.487 2.422 0.706 RESID 184 (M): -1.503 -0.124 -1.240 -1.909 -0.457 -0.893 RESID 185 (V): 0.475 -0.155 2.224 2.296 1.227 -0.287 RESID 186 (D): -1.460 -0.391 0.686 2.116 0.777 0.503 RESID 187 (H): -1.754 0.177 1.309 1.337 1.231 -0.338 RESID 188 (V): -0.110 -0.095 -0.009 3.322 1.185 -1.055 RESID 189 (T): 5.709 -0.104 1.931 3.182 1.050 -0.090 RESID 190 (E): -2.029 0.034 0.900 2.489 1.511 0.071 RESID 191 (V): 15.625 0.583 1.924 -0.746 1.192 -0.458 RESID 192 (S): 2.054 -0.120 0.505 3.868 ----- -0.325 RESID 193 (Q): -3.133 0.005 -0.458 1.972 1.603 0.504 RESID 194 (W): -5.272 0.117 1.662 0.138 3.628 -0.232 RESID 195 (M): 5.633 0.203 0.132 0.681 -0.586 0.954 RESID 196 (V): 3.603 0.120 0.388 2.316 1.637 0.643 RESID 197 (G): 23.162 ----- -2.127 1.160 ----- -0.432 RESID 198 (V): 1.790 -0.262 -1.209 2.261 1.616 -0.450 RESID 199 (K): 0.487 -0.720 -0.228 1.175 1.419 1.112 RESID 200 (R): -1.706 0.044 -1.144 0.234 1.146 0.257 RESID 201 (L): -1.662 -0.039 -0.364 1.275 1.866 0.499 RESID 202 (I): -1.207 -0.126 -0.888 3.404 2.718 0.528 RESID 203 (A): -1.848 -0.084 1.531 1.318 1.617 -0.392 RESID 204 (E): 0.359 -0.123 0.451 1.202 1.606 1.011 RESID 205 (K): 1.579 -0.080 -0.476 1.414 0.026 0.630 RESID 206 (R): 1.082 -1.772 -0.293 1.308 1.769 0.280 RESID 207 (S): 0.147 -0.081 -0.124 1.575 1.819 -0.558 RESID 208 (L): 0.254 -0.134 -0.612 0.583 1.704 0.066 RESID 209 (F): 0.974 0.350 -0.355 -1.268 2.550 0.165 RESID 210 (S): 3.644 0.070 -0.452 0.868 2.316 0.333 RESID 211 (E): 2.839 -0.006 0.076 1.363 1.641 0.653 RESID 212 (E): 1.107 -0.171 2.338 2.508 0.926 0.489 RESID 213 (A): 1.412 -0.200 1.794 3.029 -1.265 0.017 RESID 214 (A): -1.125 0.031 1.119 1.787 2.772 -0.280 RESID 215 (N): -1.611 -0.186 1.041 1.729 0.444 0.117 RESID 216 (E): 0.644 -0.034 0.820 2.023 3.832 0.332 RESID 217 (E): -0.185 0.256 1.282 1.501 3.026 0.041 RESID 218 (K): 2.015 -0.034 0.478 1.547 3.303 -0.149 RESID 219 (S): -0.455 -0.001 0.034 1.150 2.103 0.049 RESID 220 (A): 3.703 -0.208 1.230 2.064 1.835 -0.065 RESID 221 (A): -0.103 -0.276 1.494 2.510 1.423 0.524 RESID 222 (T): -4.109 -0.333 0.401 -0.546 3.811 0.012 RESID 223 (A): -4.487 -0.594 1.761 2.417 -0.754 -0.009 RESID 224 (E): -2.021 -0.204 1.389 1.472 1.587 -0.261 RESID 225 (K): -3.106 -0.169 -0.145 1.536 1.150 -0.141 RESID 226 (N): 1.659 -0.515 4.578 2.943 2.695 -0.615 RESID 228 (T): ----- 0.153 0.154 0.896 2.515 ----- RESID 229 (I): 2.207 -0.080 2.648 1.362 0.812 0.405 RESID 230 (P): ----- -0.189 0.445 1.288 1.131 ----- RESID 231 (G): 3.172 ----- -1.129 1.669 ----- 0.227 RESID 232 (F): 0.520 0.090 -0.527 0.193 1.994 0.078 RESID 233 (Q): 5.203 ----- -0.272 1.707 3.280 0.185 RESID 234 (Q): -0.940 -0.149 0.004 -0.104 2.304 -0.187 RESID 235 (A): 4.543 -0.136 -1.077 1.308 1.692 -0.287 DATA CS_STAT_INFO N RMS: 4.092 ppm Count: 122 Average Difference: -0.744 +/- 4.040 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 132 Average Difference: 0.083 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.251 ppm Count: 128 Average Difference: -0.335 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 2.105 ppm Count: 128 Average Difference: -1.747 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.796 ppm Count: 122 Average Difference: -1.417 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 122 Average Difference: -0.150 +/- 0.537 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.214 0.265 RESID 107 (S): C 174.351 174.351 174.146 0.205 RESID 107 (S): CA 59.866 59.866 59.198 0.668 RESID 107 (S): CB 65.266 65.266 63.401 1.865 RESID 108 (E): N 122.541 122.541 118.626 3.915 RESID 108 (E): HA 4.347 4.347 4.450 -0.103 RESID 108 (E): C 175.869 175.869 175.501 0.368 RESID 108 (E): CA 57.652 57.652 56.237 1.415 RESID 108 (E): CB 31.700 31.700 29.494 2.206 RESID 108 (E): H 8.574 8.574 8.166 0.408 RESID 109 (A): N 125.664 125.664 124.329 1.335 RESID 109 (A): HA 4.368 4.368 4.678 -0.310 RESID 109 (A): C 177.197 177.197 176.672 0.525 RESID 109 (A): CA 53.810 53.810 51.376 2.434 RESID 109 (A): CB 20.751 20.751 19.083 1.668 RESID 109 (A): H 8.410 8.410 7.892 0.518 RESID 110 (V): N 120.724 120.724 122.287 -1.563 RESID 110 (V): HA 4.335 4.335 4.640 -0.305 RESID 110 (V): C 176.849 176.849 176.318 0.531 RESID 110 (V): CA 62.790 62.790 60.976 1.814 RESID 110 (V): CB 34.768 34.768 34.692 0.076 RESID 110 (V): H 8.473 8.473 8.357 0.116 RESID 111 (M): N 125.208 125.208 123.018 2.190 RESID 111 (M): HA 2.226 2.226 3.320 -1.094 RESID 111 (M): C 178.030 178.030 177.542 0.488 RESID 111 (M): CA 60.974 60.974 58.350 2.624 RESID 111 (M): CB 34.197 34.197 32.296 1.901 RESID 111 (M): H 8.509 8.509 8.725 -0.216 RESID 112 (E): N 118.056 118.056 118.642 -0.586 RESID 112 (E): HA 3.732 3.732 3.933 -0.201 RESID 112 (E): C 177.388 177.388 178.252 -0.864 RESID 112 (E): CA 62.098 62.098 59.691 2.406 RESID 112 (E): CB 30.496 30.496 28.814 1.683 RESID 112 (E): H 9.397 9.397 8.542 0.855 RESID 113 (D): N 117.095 117.095 118.134 -1.039 RESID 113 (D): HA 4.385 4.385 4.428 -0.043 RESID 113 (D): C 176.742 176.742 177.590 -0.848 RESID 113 (D): CA 57.619 57.619 56.577 1.042 RESID 113 (D): CB 42.069 42.069 40.846 1.223 RESID 113 (D): H 7.231 7.231 7.589 -0.358 RESID 114 (V): N 118.549 118.549 118.346 0.203 RESID 114 (V): HA 3.963 3.963 3.783 0.180 RESID 114 (V): C 175.643 175.643 177.119 -1.476 RESID 114 (V): CA 65.371 65.371 64.795 0.576 RESID 114 (V): CB 33.922 33.922 31.797 2.125 RESID 114 (V): H 7.214 7.214 7.214 0.000 RESID 115 (L): N 117.461 117.461 121.200 -3.739 RESID 115 (L): HA 3.890 3.890 3.901 -0.011 RESID 115 (L): C 178.973 178.973 178.500 0.473 RESID 115 (L): CA 57.497 57.497 57.802 -0.305 RESID 115 (L): CB 42.311 42.311 41.647 0.664 RESID 115 (L): H 8.019 8.019 7.660 0.359 RESID 116 (R): N 117.365 117.365 119.336 -1.971 RESID 116 (R): HA 4.292 4.292 4.292 -0.000 RESID 116 (R): C 176.509 176.509 176.047 0.462 RESID 116 (R): CA 62.423 62.423 59.604 2.819 RESID 116 (R): CB 28.327 28.327 27.456 0.871 RESID 116 (R): H 7.882 7.882 7.620 0.262 RESID 117 (P): HA 4.434 4.434 4.642 -0.208 RESID 117 (P): C 180.558 180.558 178.309 2.249 RESID 117 (P): CA 66.904 66.904 64.955 1.949 RESID 117 (P): CB 32.861 32.861 31.415 1.446 RESID 118 (L): N 117.046 117.046 120.024 -2.978 RESID 118 (L): HA 4.060 4.060 3.998 0.062 RESID 118 (L): C 177.453 177.453 178.291 -0.838 RESID 118 (L): CA 59.318 59.318 57.340 1.978 RESID 118 (L): CB 42.719 42.719 41.242 1.477 RESID 118 (L): H 6.990 6.990 7.518 -0.528 RESID 119 (E): N 119.211 119.211 117.990 1.221 RESID 119 (E): HA 3.789 3.789 3.920 -0.131 RESID 119 (E): C 180.390 180.390 179.004 1.386 RESID 119 (E): CA 60.926 60.926 59.217 1.709 RESID 119 (E): CB 30.835 30.835 28.875 1.960 RESID 119 (E): H 8.451 8.451 7.864 0.587 RESID 120 (Q): N 119.767 119.767 117.853 1.914 RESID 120 (Q): HA 3.981 3.981 4.224 -0.243 RESID 120 (Q): C 177.214 177.214 177.857 -0.643 RESID 120 (Q): CA 59.674 59.674 57.523 2.151 RESID 120 (Q): CB 29.900 29.900 28.700 1.200 RESID 120 (Q): H 8.579 8.579 7.651 0.928 RESID 121 (A): N 121.251 121.251 122.879 -1.628 RESID 121 (A): HA 4.302 4.302 4.234 0.068 RESID 121 (A): C 179.006 179.006 179.302 -0.296 RESID 121 (A): CA 56.106 56.106 54.337 1.769 RESID 121 (A): CB 18.796 18.796 18.658 0.138 RESID 121 (A): H 7.896 7.896 7.545 0.351 RESID 122 (L): N 118.681 118.681 120.190 -1.509 RESID 122 (L): HA 4.023 4.023 4.007 0.016 RESID 122 (L): C 178.678 178.678 178.947 -0.269 RESID 122 (L): CA 59.430 59.430 58.088 1.342 RESID 122 (L): CB 42.169 42.169 41.569 0.600 RESID 122 (L): H 7.949 7.949 8.110 -0.161 RESID 123 (E): N 119.947 119.947 117.135 2.812 RESID 123 (E): HA 3.991 3.991 3.967 0.024 RESID 123 (E): C 179.753 179.753 177.852 1.901 RESID 123 (E): CA 60.882 60.882 59.284 1.598 RESID 123 (E): CB 29.848 29.848 28.974 0.874 RESID 123 (E): H 7.969 7.969 7.763 0.206 RESID 124 (D): N 118.471 118.471 118.048 0.423 RESID 124 (D): HA 4.354 4.354 4.563 -0.209 RESID 124 (D): C 177.642 177.642 177.552 0.090 RESID 124 (D): CA 58.225 58.225 56.317 1.908 RESID 124 (D): CB 42.086 42.086 41.586 0.500 RESID 124 (D): H 8.294 8.294 7.532 0.762 RESID 125 (C): N 115.072 115.072 116.708 -1.636 RESID 125 (C): HA 4.285 4.285 4.134 0.151 RESID 125 (C): C 176.051 176.051 176.485 -0.434 RESID 125 (C): CA 63.028 63.028 62.178 0.850 RESID 125 (C): CB 28.398 28.398 28.126 0.272 RESID 125 (C): H 7.616 7.616 8.123 -0.507 RESID 126 (R): N 122.228 122.228 119.978 2.250 RESID 126 (R): HA 4.186 4.186 3.960 0.226 RESID 126 (R): C 177.484 177.484 177.280 0.204 RESID 126 (R): CA 60.709 60.709 58.622 2.087 RESID 126 (R): CB 30.886 30.886 30.403 0.483 RESID 126 (R): H 7.728 7.728 7.933 -0.205 RESID 127 (G): N 110.838 110.838 106.045 4.793 RESID 127 (G): C 173.625 173.625 174.313 -0.688 RESID 127 (G): CA 46.604 46.604 46.249 0.355 RESID 127 (G): H 8.899 8.899 7.777 1.122 RESID 128 (H): N 118.865 118.865 122.831 -3.966 RESID 128 (H): HA 4.622 4.622 4.560 0.062 RESID 128 (H): C 174.621 174.621 175.072 -0.451 RESID 128 (H): CA 58.533 58.533 55.939 2.594 RESID 128 (H): CB 32.277 32.277 29.296 2.981 RESID 128 (H): H 7.950 7.950 8.452 -0.502 RESID 129 (T): N 120.772 120.772 117.817 2.955 RESID 129 (T): HA 4.070 4.070 4.383 -0.313 RESID 129 (T): C 173.494 173.494 175.068 -1.574 RESID 129 (T): CA 64.464 64.464 60.915 3.549 RESID 129 (T): CB 70.755 70.755 68.727 2.028 RESID 129 (T): H 8.298 8.298 8.145 0.153 RESID 130 (R): N 126.026 126.026 121.591 4.435 RESID 130 (R): HA 4.143 4.143 4.094 0.049 RESID 130 (R): C 178.098 178.098 176.049 2.049 RESID 130 (R): CA 58.467 58.467 58.481 -0.014 RESID 130 (R): CB 32.071 32.071 30.370 1.701 RESID 130 (R): H 8.682 8.682 8.445 0.237 RESID 131 (K): HA 3.850 3.850 4.561 -0.711 RESID 131 (K): C 177.640 177.640 176.373 1.267 RESID 131 (K): CA 62.341 62.341 55.658 6.683 RESID 131 (K): CB 34.132 34.132 34.370 -0.238 RESID 132 (Q): N 115.737 115.737 120.601 -4.864 RESID 132 (Q): HA 4.087 4.087 3.923 0.164 RESID 132 (Q): C 178.892 178.892 175.925 2.967 RESID 132 (Q): CA 60.988 60.988 57.955 3.033 RESID 132 (Q): CB 29.818 29.818 28.122 1.696 RESID 132 (Q): H 9.043 9.043 8.924 0.119 RESID 133 (V): N 119.048 119.048 119.948 -0.900 RESID 133 (V): HA 3.836 3.836 3.671 0.166 RESID 133 (V): C 178.466 178.466 177.467 0.999 RESID 133 (V): CA 66.668 66.668 66.990 -0.322 RESID 133 (V): CB 33.027 33.027 31.727 1.300 RESID 133 (V): H 6.906 6.906 7.740 -0.834 RESID 134 (C): N 118.609 118.609 117.308 1.301 RESID 134 (C): HA 3.921 3.921 4.095 -0.174 RESID 134 (C): C 176.533 176.533 176.228 0.305 RESID 134 (C): CA 65.595 65.595 62.660 2.935 RESID 134 (C): CB 27.855 27.855 27.098 0.757 RESID 134 (C): H 7.766 7.766 8.409 -0.643 RESID 135 (D): N 119.650 119.650 121.674 -2.024 RESID 135 (D): HA 4.356 4.356 4.268 0.088 RESID 135 (D): C 178.622 178.622 177.584 1.038 RESID 135 (D): CA 58.458 58.458 57.765 0.693 RESID 135 (D): CB 41.014 41.014 40.820 0.194 RESID 135 (D): H 8.955 8.955 7.883 1.072 RESID 136 (D): N 121.599 121.599 119.959 1.640 RESID 136 (D): HA 4.483 4.483 4.420 0.063 RESID 136 (D): C 178.367 178.367 178.711 -0.344 RESID 136 (D): CA 59.253 59.253 57.175 2.078 RESID 136 (D): CB 43.268 43.268 40.889 2.379 RESID 136 (D): H 7.593 7.593 8.427 -0.834 RESID 137 (I): N 118.951 118.951 119.782 -0.831 RESID 137 (I): HA 3.475 3.475 3.793 -0.318 RESID 137 (I): C 178.280 178.280 177.682 0.598 RESID 137 (I): CA 68.576 68.576 65.041 3.535 RESID 137 (I): CB 39.050 39.050 38.119 0.931 RESID 137 (I): H 8.427 8.427 7.406 1.021 RESID 138 (S): N 114.230 114.230 115.405 -1.175 RESID 138 (S): HA 4.039 4.039 4.047 -0.008 RESID 138 (S): C 177.587 177.587 176.801 0.786 RESID 138 (S): CA 63.972 63.972 61.819 2.153 RESID 138 (S): CB 67.648 67.648 63.041 4.607 RESID 138 (S): H 8.703 8.703 8.447 0.256 RESID 139 (R): N 120.733 120.733 121.150 -0.417 RESID 139 (R): HA 4.165 4.165 3.973 0.192 RESID 139 (R): C 179.544 179.544 178.337 1.207 RESID 139 (R): CA 60.826 60.826 59.934 0.893 RESID 139 (R): CB 31.689 31.689 30.452 1.237 RESID 139 (R): H 7.910 7.910 8.392 -0.482 RESID 140 (R): N 119.560 119.560 117.953 1.607 RESID 140 (R): HA 4.279 4.279 4.298 -0.019 RESID 140 (R): C 178.626 178.626 178.566 0.060 RESID 140 (R): CA 60.440 60.440 58.441 1.999 RESID 140 (R): CB 31.195 31.195 29.585 1.610 RESID 140 (R): H 8.158 8.158 7.709 0.449 RESID 141 (L): N 119.240 119.240 121.820 -2.580 RESID 141 (L): HA 4.029 4.029 4.189 -0.160 RESID 141 (L): C 179.120 179.120 178.204 0.916 RESID 141 (L): CA 58.958 58.958 57.275 1.683 RESID 141 (L): CB 41.783 41.783 41.382 0.401 RESID 141 (L): H 8.920 8.920 8.464 0.456 RESID 142 (A): N 121.973 121.973 122.192 -0.219 RESID 142 (A): HA 4.190 4.190 4.009 0.181 RESID 142 (A): C 180.545 180.545 179.389 1.156 RESID 142 (A): CA 56.403 56.403 55.093 1.310 RESID 142 (A): CB 18.985 18.985 18.032 0.953 RESID 142 (A): H 7.927 7.927 8.123 -0.196 RESID 143 (L): N 120.856 120.856 120.446 0.410 RESID 143 (L): HA 3.970 3.970 4.242 -0.272 RESID 143 (L): C 178.453 178.453 178.164 0.289 RESID 143 (L): CA 59.113 59.113 57.377 1.736 RESID 143 (L): CB 43.463 43.463 41.803 1.660 RESID 143 (L): H 7.592 7.592 7.422 0.170 RESID 144 (L): N 122.265 122.265 118.736 3.529 RESID 144 (L): HA 3.045 3.045 2.984 0.061 RESID 144 (L): C 177.353 177.353 178.500 -1.147 RESID 144 (L): CA 59.832 59.832 57.470 2.362 RESID 144 (L): CB 41.243 41.243 41.240 0.002 RESID 144 (L): H 7.753 7.753 7.202 0.551 RESID 145 (Q): N 118.220 118.220 117.544 0.676 RESID 145 (Q): HA 3.776 3.776 3.884 -0.108 RESID 145 (Q): C 177.136 177.136 178.616 -1.480 RESID 145 (Q): CA 61.019 61.019 58.596 2.423 RESID 145 (Q): CB 29.422 29.422 28.119 1.303 RESID 145 (Q): H 8.016 8.016 7.705 0.311 RESID 146 (E): N 119.018 119.018 118.989 0.029 RESID 146 (E): HA 4.002 4.002 3.977 0.025 RESID 146 (E): C 180.779 180.779 178.935 1.844 RESID 146 (E): CA 60.849 60.849 59.383 1.466 RESID 146 (E): CB 31.421 31.421 28.833 2.588 RESID 146 (E): H 8.170 8.170 8.443 -0.273 RESID 147 (Q): N 120.239 120.239 119.125 1.114 RESID 147 (Q): HA 3.983 3.983 4.159 -0.176 RESID 147 (Q): C 177.859 177.859 178.110 -0.251 RESID 147 (Q): CA 60.919 60.919 58.405 2.514 RESID 147 (Q): CB 29.849 29.849 28.368 1.481 RESID 147 (Q): H 8.608 8.608 7.912 0.696 RESID 148 (W): N 121.895 121.895 121.319 0.576 RESID 148 (W): HA 3.992 3.992 4.346 -0.354 RESID 148 (W): C 181.352 181.352 177.522 3.830 RESID 148 (W): CA 61.600 61.600 60.331 1.269 RESID 148 (W): CB 29.397 29.397 29.430 -0.033 RESID 148 (W): H 8.881 8.881 7.894 0.987 RESID 149 (A): N 123.550 123.550 119.944 3.606 RESID 149 (A): HA 4.339 4.339 4.516 -0.177 RESID 149 (A): C 179.414 179.414 179.204 0.210 RESID 149 (A): CA 56.420 56.420 53.858 2.562 RESID 149 (A): CB 19.553 19.553 18.828 0.725 RESID 149 (A): H 9.342 9.342 7.922 1.420 RESID 150 (G): N 128.876 128.876 106.574 22.302 RESID 150 (G): C 174.719 174.719 175.975 -1.256 RESID 150 (G): CA 46.410 46.410 45.394 1.016 RESID 150 (G): H 7.961 7.961 8.047 -0.086 RESID 151 (G): N 107.927 107.927 108.784 -0.857 RESID 151 (G): C 175.708 175.708 174.607 1.101 RESID 151 (G): CA 48.024 48.024 44.675 3.349 RESID 151 (G): H 7.792 7.792 8.032 -0.240 RESID 152 (K): N 116.887 116.887 117.233 -0.346 RESID 152 (K): HA 4.340 4.340 3.834 0.506 RESID 152 (K): C 176.210 176.210 176.009 0.201 RESID 152 (K): CA 57.042 57.042 56.493 0.549 RESID 152 (K): CB 34.144 34.144 29.557 4.587 RESID 152 (K): H 8.222 8.222 7.683 0.539 RESID 153 (L): N 119.060 119.060 120.215 -1.155 RESID 153 (L): HA 4.848 4.848 4.183 0.665 RESID 153 (L): C 176.180 176.180 177.438 -1.258 RESID 153 (L): CA 54.428 54.428 55.021 -0.593 RESID 153 (L): CB 44.858 44.858 42.896 1.962 RESID 153 (L): H 8.009 8.009 7.448 0.561 RESID 154 (S): N 121.240 121.240 114.985 6.255 RESID 154 (S): HA 4.287 4.287 4.312 -0.025 RESID 154 (S): C 174.777 174.777 176.107 -1.330 RESID 154 (S): CA 59.173 59.173 58.235 0.938 RESID 154 (S): CB 66.026 66.026 64.149 1.877 RESID 154 (S): H 9.663 9.663 8.226 1.437 RESID 155 (I): N 120.889 120.889 123.297 -2.408 RESID 155 (I): HA 3.650 3.650 3.676 -0.026 RESID 155 (I): C 174.817 174.817 176.240 -1.423 RESID 155 (I): CA 68.001 68.001 65.948 2.053 RESID 155 (I): CB 37.115 37.115 35.976 1.139 RESID 155 (I): H 8.744 8.744 8.681 0.063 RESID 156 (P): HA 4.222 4.222 4.145 0.077 RESID 156 (P): C 179.249 179.249 178.776 0.473 RESID 156 (P): CA 67.321 67.321 66.014 1.307 RESID 156 (P): CB 32.698 32.698 30.878 1.820 RESID 157 (V): N 116.081 116.081 117.461 -1.380 RESID 157 (V): HA 3.246 3.246 3.661 -0.415 RESID 157 (V): C 177.458 177.458 177.895 -0.437 RESID 157 (V): CA 67.830 67.830 66.377 1.453 RESID 157 (V): CB 32.736 32.736 31.032 1.704 RESID 157 (V): H 6.543 6.543 7.933 -1.390 RESID 158 (K): N 119.683 119.683 119.658 0.025 RESID 158 (K): HA 3.346 3.346 3.818 -0.472 RESID 158 (K): C 179.120 179.120 179.112 0.008 RESID 158 (K): CA 62.091 62.091 59.379 2.712 RESID 158 (K): CB 33.906 33.906 31.517 2.389 RESID 158 (K): H 7.678 7.678 7.730 -0.052 RESID 159 (K): N 117.028 117.028 120.826 -3.798 RESID 159 (K): HA 3.994 3.994 4.131 -0.137 RESID 159 (K): C 180.318 180.318 179.201 1.117 RESID 159 (K): CA 61.186 61.186 59.195 1.991 RESID 159 (K): CB 34.228 34.228 32.154 2.074 RESID 159 (K): H 8.481 8.481 7.600 0.881 RESID 160 (R): N 118.837 118.837 119.849 -1.012 RESID 160 (R): HA 4.111 4.111 4.051 0.060 RESID 160 (R): C 178.789 178.789 178.967 -0.178 RESID 160 (R): CA 60.886 60.886 58.433 2.453 RESID 160 (R): CB 31.761 31.761 29.692 2.069 RESID 160 (R): H 8.112 8.112 8.427 -0.315 RESID 161 (M): N 118.107 118.107 118.990 -0.883 RESID 161 (M): HA 4.886 4.886 4.265 0.621 RESID 161 (M): C 178.599 178.599 177.554 1.045 RESID 161 (M): CA 56.947 56.947 57.451 -0.504 RESID 161 (M): CB 30.642 30.642 32.285 -1.643 RESID 161 (M): H 8.642 8.642 8.286 0.356 RESID 162 (A): N 122.349 122.349 122.572 -0.223 RESID 162 (A): HA 4.182 4.182 4.117 0.065 RESID 162 (A): C 180.324 180.324 179.519 0.805 RESID 162 (A): CA 56.796 56.796 54.952 1.844 RESID 162 (A): CB 18.756 18.756 18.395 0.361 RESID 162 (A): H 8.058 8.058 7.873 0.185 RESID 163 (L): N 119.486 119.486 120.018 -0.532 RESID 163 (L): HA 4.197 4.197 4.073 0.124 RESID 163 (L): C 178.571 178.571 178.283 0.288 RESID 163 (L): CA 59.049 59.049 57.751 1.298 RESID 163 (L): CB 42.902 42.902 41.762 1.140 RESID 163 (L): H 7.491 7.491 8.089 -0.598 RESID 164 (L): N 122.488 122.488 118.673 3.815 RESID 164 (L): HA 3.829 3.829 3.920 -0.091 RESID 164 (L): C 179.708 179.708 178.362 1.346 RESID 164 (L): CA 62.588 62.588 57.830 4.758 RESID 164 (L): CB 43.391 43.391 41.786 1.605 RESID 164 (L): H 8.752 8.752 7.289 1.463 RESID 165 (V): N 115.510 115.510 117.513 -2.003 RESID 165 (V): HA 3.746 3.746 3.599 0.147 RESID 165 (V): C 178.030 178.030 178.458 -0.428 RESID 165 (V): CA 68.299 68.299 65.865 2.434 RESID 165 (V): CB 32.984 32.984 30.809 2.175 RESID 165 (V): H 8.359 8.359 7.616 0.743 RESID 166 (Q): N 123.522 123.522 117.969 5.553 RESID 166 (Q): HA 4.123 4.123 4.083 0.040 RESID 166 (Q): C 179.298 179.298 178.906 0.392 RESID 166 (Q): CA 60.447 60.447 58.581 1.865 RESID 166 (Q): CB 29.702 29.702 28.093 1.609 RESID 166 (Q): H 7.814 7.814 7.623 0.191 RESID 167 (E): N 119.540 119.540 118.952 0.588 RESID 167 (E): HA 4.568 4.568 4.188 0.380 RESID 167 (E): C 179.546 179.546 178.899 0.647 RESID 167 (E): CA 59.592 59.592 57.961 1.631 RESID 167 (E): CB 29.745 29.745 29.675 0.070 RESID 167 (E): H 8.235 8.235 7.650 0.585 RESID 168 (L): N 120.668 120.668 120.289 0.379 RESID 168 (L): HA 3.742 3.742 4.126 -0.384 RESID 168 (L): C 180.824 180.824 177.428 3.396 RESID 168 (L): CA 59.810 59.810 56.424 3.386 RESID 168 (L): CB 44.339 44.339 42.050 2.289 RESID 168 (L): H 8.606 8.606 8.024 0.582 RESID 169 (S): N 116.809 116.809 113.387 3.422 RESID 169 (S): HA 4.171 4.171 4.373 -0.202 RESID 169 (S): C 174.826 174.826 174.388 0.438 RESID 169 (S): CA 62.924 62.924 59.719 3.205 RESID 169 (S): CB 64.451 64.451 63.480 0.970 RESID 169 (S): H 8.771 8.771 7.892 0.879 RESID 170 (S): N 114.550 114.550 115.308 -0.758 RESID 170 (S): HA 4.217 4.217 4.570 -0.353 RESID 170 (S): C 172.334 172.334 173.115 -0.781 RESID 170 (S): CA 59.713 59.713 56.913 2.800 RESID 170 (S): CB 64.736 64.736 64.436 0.300 RESID 170 (S): H 7.235 7.235 7.353 -0.118 RESID 171 (H): N 113.323 113.323 116.092 -2.769 RESID 171 (H): HA 2.083 2.083 2.851 -0.768 RESID 171 (H): C 173.019 173.019 173.894 -0.875 RESID 171 (H): CA 56.195 56.195 54.610 1.585 RESID 171 (H): CB 27.171 27.171 27.232 -0.061 RESID 171 (H): H 7.478 7.478 8.447 -0.969 RESID 172 (R): N 120.421 120.421 121.831 -1.410 RESID 172 (R): HA 4.190 4.190 4.167 0.023 RESID 172 (R): C 176.406 176.406 175.593 0.813 RESID 172 (R): CA 56.224 56.224 54.524 1.700 RESID 172 (R): CB 28.760 28.760 28.125 0.635 RESID 172 (R): H 7.778 7.778 7.180 0.598 RESID 173 (W): N 119.398 119.398 120.053 -0.655 RESID 173 (W): HA 4.077 4.077 4.182 -0.105 RESID 173 (W): C 178.610 178.610 177.831 0.779 RESID 173 (W): CA 59.805 59.805 60.437 -0.632 RESID 173 (W): CB 31.826 31.826 29.066 2.760 RESID 173 (W): H 6.458 6.458 6.858 -0.400 RESID 174 (D): N 116.076 116.076 118.470 -2.394 RESID 174 (D): HA 4.395 4.395 4.449 -0.054 RESID 174 (D): C 178.097 178.097 178.507 -0.410 RESID 174 (D): CA 58.603 58.603 57.458 1.145 RESID 174 (D): CB 41.348 41.348 40.654 0.694 RESID 174 (D): H 8.632 8.632 8.481 0.151 RESID 175 (A): N 123.837 123.837 121.744 2.093 RESID 175 (A): HA 4.225 4.225 4.257 -0.032 RESID 175 (A): C 181.054 181.054 179.406 1.648 RESID 175 (A): CA 56.230 56.230 54.247 1.983 RESID 175 (A): CB 19.422 19.422 18.114 1.308 RESID 175 (A): H 7.813 7.813 7.623 0.190 RESID 176 (A): N 120.251 120.251 120.125 0.126 RESID 176 (A): HA 4.084 4.084 4.114 -0.030 RESID 176 (A): C 179.002 179.002 178.305 0.697 RESID 176 (A): CA 56.892 56.892 54.202 2.690 RESID 176 (A): CB 19.135 19.135 18.558 0.577 RESID 176 (A): H 8.160 8.160 7.796 0.364 RESID 177 (D): N 118.563 118.563 118.098 0.465 RESID 177 (D): HA 4.623 4.623 4.839 -0.216 RESID 177 (D): C 178.875 178.875 177.654 1.221 RESID 177 (D): CA 58.921 58.921 56.261 2.660 RESID 177 (D): CB 43.043 43.043 41.634 1.409 RESID 177 (D): H 8.698 8.698 7.724 0.974 RESID 178 (D): N 119.854 119.854 120.770 -0.916 RESID 178 (D): HA 4.361 4.361 4.463 -0.102 RESID 178 (D): C 179.303 179.303 177.832 1.471 RESID 178 (D): CA 59.077 59.077 57.313 1.764 RESID 178 (D): CB 42.178 42.178 40.860 1.318 RESID 178 (D): H 8.549 8.549 7.834 0.715 RESID 179 (I): N 121.160 121.160 113.905 7.255 RESID 179 (I): HA 3.811 3.811 3.919 -0.108 RESID 179 (I): C 176.483 176.483 177.119 -0.636 RESID 179 (I): CA 66.453 66.453 62.719 3.734 RESID 179 (I): CB 39.172 39.172 36.795 2.377 RESID 179 (I): H 7.785 7.785 7.440 0.345 RESID 180 (H): N 123.662 123.662 119.853 3.809 RESID 180 (H): HA 4.296 4.296 4.299 -0.003 RESID 180 (H): C 176.309 176.309 177.583 -1.274 RESID 180 (H): CA 61.684 61.684 60.845 0.839 RESID 180 (H): CB 29.366 29.366 29.483 -0.117 RESID 180 (H): H 8.159 8.159 8.095 0.064 RESID 181 (R): N 120.178 120.178 119.384 0.794 RESID 181 (R): HA 3.278 3.278 4.094 -0.816 RESID 181 (R): C 179.106 179.106 178.440 0.666 RESID 181 (R): CA 61.203 61.203 59.056 2.147 RESID 181 (R): CB 31.293 31.293 29.586 1.707 RESID 181 (R): H 8.069 8.069 7.851 0.218 RESID 182 (S): N 114.683 114.683 116.549 -1.866 RESID 182 (S): HA 4.251 4.251 4.277 -0.026 RESID 182 (S): C 176.845 176.845 176.490 0.355 RESID 182 (S): CA 62.484 62.484 61.466 1.018 RESID 182 (S): CB 64.001 64.001 62.944 1.057 RESID 182 (S): H 7.932 7.932 7.580 0.352 RESID 183 (L): N 123.930 123.930 122.923 1.007 RESID 183 (L): HA 4.134 4.134 4.235 -0.101 RESID 183 (L): C 178.157 178.157 178.239 -0.082 RESID 183 (L): CA 59.734 59.734 56.645 3.089 RESID 183 (L): CB 44.324 44.324 41.992 2.332 RESID 183 (L): H 8.018 8.018 7.849 0.169 RESID 184 (M): N 115.741 115.741 116.261 -0.520 RESID 184 (M): HA 4.062 4.062 4.220 -0.158 RESID 184 (M): C 176.846 176.846 177.311 -0.465 RESID 184 (M): CA 57.300 57.300 58.821 -1.521 RESID 184 (M): CB 32.309 32.309 32.660 -0.351 RESID 184 (M): H 7.595 7.595 8.345 -0.750 RESID 185 (V): N 116.853 116.853 117.138 -0.285 RESID 185 (V): HA 3.841 3.841 4.001 -0.160 RESID 185 (V): C 178.329 178.329 176.002 2.327 RESID 185 (V): CA 66.402 66.402 64.082 2.320 RESID 185 (V): CB 33.923 33.923 32.685 1.238 RESID 185 (V): H 7.394 7.394 7.607 -0.213 RESID 186 (D): N 117.411 117.411 119.187 -1.776 RESID 186 (D): HA 4.424 4.424 4.492 -0.068 RESID 186 (D): C 177.211 177.211 177.464 -0.253 RESID 186 (D): CA 57.537 57.537 55.967 1.570 RESID 186 (D): CB 43.841 43.841 41.757 2.084 RESID 186 (D): H 8.087 8.087 7.839 0.248 RESID 187 (H): N 117.650 117.650 116.218 1.432 RESID 187 (H): HA 5.043 5.043 4.607 0.436 RESID 187 (H): C 176.373 176.373 176.494 -0.121 RESID 187 (H): CA 56.476 56.476 56.631 -0.155 RESID 187 (H): CB 31.746 31.746 33.596 -1.850 RESID 187 (H): H 8.053 8.053 8.034 0.019 RESID 188 (V): N 120.582 120.582 119.912 0.670 RESID 188 (V): HA 3.841 3.841 3.431 0.410 RESID 188 (V): C 176.611 176.611 177.093 -0.482 RESID 188 (V): CA 67.293 67.293 66.272 1.021 RESID 188 (V): CB 32.759 32.759 31.330 1.429 RESID 188 (V): H 7.223 7.223 8.756 -1.533 RESID 189 (T): N 113.382 113.382 112.391 0.991 RESID 189 (T): HA 4.160 4.160 4.017 0.143 RESID 189 (T): C 176.737 176.737 176.812 -0.075 RESID 189 (T): CA 66.508 66.508 64.575 1.933 RESID 189 (T): CB 69.823 69.823 68.617 1.206 RESID 189 (T): H 7.942 7.942 8.368 -0.426 RESID 190 (E): N 119.757 119.757 121.931 -2.174 RESID 190 (E): HA 4.505 4.505 4.198 0.307 RESID 190 (E): C 178.280 178.280 177.439 0.841 RESID 190 (E): CA 59.759 59.759 58.615 1.144 RESID 190 (E): CB 33.698 33.698 29.582 4.116 RESID 190 (E): H 7.844 7.844 8.306 -0.462 RESID 191 (V): N 130.934 130.934 111.156 19.778 RESID 191 (V): HA 4.102 4.102 3.331 0.771 RESID 191 (V): C 177.623 177.623 176.236 1.387 RESID 191 (V): CA 60.981 60.981 61.190 -0.209 RESID 191 (V): CB 33.643 33.643 32.518 1.125 RESID 191 (V): H 7.251 7.251 7.424 -0.173 RESID 192 (S): N 116.247 116.247 117.872 -1.625 RESID 192 (S): HA 3.912 3.912 4.074 -0.162 RESID 192 (S): C 176.209 176.209 175.784 0.425 RESID 192 (S): CA 64.177 64.177 60.882 3.295 RESID 192 (S): H 7.732 7.732 7.364 0.368 RESID 193 (Q): N 118.123 118.123 119.737 -1.614 RESID 193 (Q): HA 4.218 4.218 4.186 0.032 RESID 193 (Q): C 176.668 176.668 176.465 0.203 RESID 193 (Q): CA 60.004 60.004 57.664 2.340 RESID 193 (Q): CB 30.771 30.771 28.655 2.116 RESID 193 (Q): H 8.595 8.595 8.192 0.403 RESID 194 (W): N 111.239 111.239 114.170 -2.931 RESID 194 (W): HA 5.083 5.083 5.094 -0.011 RESID 194 (W): C 179.192 179.192 177.375 1.817 RESID 194 (W): CA 56.589 56.589 55.863 0.726 RESID 194 (W): CB 33.542 33.542 30.358 3.183 RESID 194 (W): H 6.891 6.891 6.968 -0.077 RESID 195 (M): N 125.135 125.135 120.694 4.441 RESID 195 (M): HA 4.435 4.435 4.397 0.038 RESID 195 (M): C 177.344 177.344 177.279 0.065 RESID 195 (M): CA 59.666 59.666 59.432 0.234 RESID 195 (M): CB 31.535 31.535 32.252 -0.717 RESID 195 (M): H 8.255 8.255 7.337 0.918 RESID 196 (V): N 117.564 117.564 119.184 -1.620 RESID 196 (V): HA 3.845 3.845 3.606 0.239 RESID 196 (V): C 177.994 177.994 178.216 -0.222 RESID 196 (V): CA 66.868 66.868 65.374 1.494 RESID 196 (V): CB 33.021 33.021 31.353 1.668 RESID 196 (V): H 8.116 8.116 7.798 0.318 RESID 197 (G): N 131.356 131.356 107.728 23.628 RESID 197 (G): C 173.921 173.921 175.959 -2.038 RESID 197 (G): CA 48.221 48.221 46.917 1.304 RESID 197 (G): H 7.731 7.731 7.434 0.297 RESID 198 (V): N 122.081 122.081 122.304 -0.223 RESID 198 (V): HA 3.575 3.575 3.626 -0.051 RESID 198 (V): C 176.638 176.638 177.926 -1.288 RESID 198 (V): CA 67.989 67.989 66.187 1.802 RESID 198 (V): CB 33.056 33.056 31.724 1.332 RESID 198 (V): H 7.215 7.215 7.633 -0.418 RESID 199 (K): N 119.054 119.054 117.611 1.443 RESID 199 (K): HA 3.401 3.401 4.032 -0.631 RESID 199 (K): C 178.762 178.762 178.819 -0.057 RESID 199 (K): CA 61.034 61.034 58.922 2.112 RESID 199 (K): CB 33.437 33.437 31.826 1.611 RESID 199 (K): H 8.372 8.372 7.556 0.816 RESID 200 (R): N 117.982 117.982 119.920 -1.938 RESID 200 (R): HA 4.189 4.189 4.137 0.052 RESID 200 (R): C 177.288 177.288 178.386 -1.098 RESID 200 (R): CA 58.651 58.651 59.117 -0.466 RESID 200 (R): CB 31.182 31.182 29.940 1.242 RESID 200 (R): H 7.690 7.690 7.431 0.259 RESID 201 (L): N 120.496 120.496 119.937 0.559 RESID 201 (L): HA 3.970 3.970 4.069 -0.099 RESID 201 (L): C 177.943 177.943 178.686 -0.743 RESID 201 (L): CA 59.517 59.517 57.714 1.803 RESID 201 (L): CB 43.866 43.866 42.039 1.827 RESID 201 (L): H 8.033 8.033 7.824 0.209 RESID 202 (I): N 117.561 117.561 115.825 1.736 RESID 202 (I): HA 3.381 3.381 3.865 -0.484 RESID 202 (I): C 176.655 176.655 177.323 -0.668 RESID 202 (I): CA 67.813 67.813 60.673 7.140 RESID 202 (I): CB 40.107 40.107 36.865 3.242 RESID 202 (I): H 8.032 8.032 7.778 0.254 RESID 203 (A): N 119.489 119.489 122.706 -3.217 RESID 203 (A): HA 3.876 3.876 4.065 -0.189 RESID 203 (A): C 181.084 181.084 180.292 0.792 RESID 203 (A): CA 56.508 56.508 55.080 1.428 RESID 203 (A): CB 19.706 19.706 18.256 1.450 RESID 203 (A): H 7.226 7.226 7.526 -0.300 RESID 204 (E): N 118.609 118.609 117.043 1.566 RESID 204 (E): HA 3.971 3.971 4.113 -0.142 RESID 204 (E): C 179.562 179.562 178.199 1.363 RESID 204 (E): CA 59.757 59.757 58.170 1.587 RESID 204 (E): CB 31.102 31.102 29.060 2.042 RESID 204 (E): H 8.791 8.791 7.943 0.848 RESID 205 (K): N 121.131 121.131 118.812 2.319 RESID 205 (K): HA 3.808 3.808 3.814 -0.006 RESID 205 (K): C 178.200 178.200 178.182 0.018 RESID 205 (K): CA 59.495 59.495 59.353 0.142 RESID 205 (K): CB 31.510 31.510 31.616 -0.106 RESID 205 (K): H 8.476 8.476 7.254 1.222 RESID 206 (R): N 119.385 119.385 118.027 1.358 RESID 206 (R): HA 2.347 2.347 4.114 -1.767 RESID 206 (R): C 178.458 178.458 177.875 0.583 RESID 206 (R): CA 60.100 60.100 58.442 1.658 RESID 206 (R): CB 31.317 31.317 29.416 1.901 RESID 206 (R): H 7.856 7.856 7.558 0.298 RESID 207 (S): N 113.946 113.946 114.241 -0.295 RESID 207 (S): HA 4.142 4.142 4.265 -0.123 RESID 207 (S): C 176.074 176.074 176.676 -0.602 RESID 207 (S): CA 62.047 62.047 60.984 1.062 RESID 207 (S): CB 64.679 64.679 63.549 1.130 RESID 207 (S): H 7.454 7.454 7.648 -0.194 RESID 208 (L): N 122.148 122.148 119.133 3.015 RESID 208 (L): HA 3.798 3.798 4.326 -0.528 RESID 208 (L): C 177.749 177.749 178.283 -0.534 RESID 208 (L): CA 58.072 58.072 57.186 0.886 RESID 208 (L): CB 43.456 43.456 41.327 2.130 RESID 208 (L): H 7.551 7.551 7.469 0.082 RESID 209 (F): N 118.533 118.533 119.349 -0.816 RESID 209 (F): HA 4.463 4.463 4.271 0.192 RESID 209 (F): C 176.401 176.401 175.757 0.644 RESID 209 (F): CA 60.448 60.448 58.676 1.772 RESID 209 (F): CB 41.175 41.175 38.640 2.535 RESID 209 (F): H 7.777 7.777 8.267 -0.490 RESID 210 (S): N 115.725 115.725 112.866 2.859 RESID 210 (S): HA 4.416 4.416 4.293 0.123 RESID 210 (S): C 175.089 175.089 174.552 0.537 RESID 210 (S): CA 60.629 60.629 59.239 1.390 RESID 210 (S): CB 65.265 65.265 63.509 1.756 RESID 210 (S): H 7.880 7.880 7.653 0.227 RESID 211 (E): N 122.913 122.913 122.188 0.725 RESID 211 (E): HA 4.246 4.246 4.342 -0.096 RESID 211 (E): C 177.126 177.126 175.662 1.464 RESID 211 (E): CA 58.603 58.603 55.483 3.120 RESID 211 (E): CB 31.587 31.587 30.165 1.422 RESID 211 (E): H 8.313 8.313 7.657 0.656 RESID 212 (E): N 120.869 120.869 119.322 1.547 RESID 212 (E): HA 4.237 4.237 4.129 0.108 RESID 212 (E): C 177.072 177.072 175.410 1.662 RESID 212 (E): CA 58.682 58.682 57.280 1.402 RESID 212 (E): CB 31.542 31.542 29.455 2.087 RESID 212 (E): H 8.255 8.255 8.470 -0.215 RESID 213 (A): N 124.270 124.270 126.430 -2.160 RESID 213 (A): HA 4.226 4.226 4.421 -0.195 RESID 213 (A): C 178.127 178.127 176.654 1.473 RESID 213 (A): CA 54.430 54.430 52.943 1.487 RESID 213 (A): CB 20.229 20.229 19.740 0.489 RESID 213 (A): H 8.179 8.179 8.780 -0.601 RESID 214 (A): N 122.462 122.462 124.405 -1.943 RESID 214 (A): HA 4.312 4.312 4.490 -0.178 RESID 214 (A): C 178.006 178.006 176.400 1.606 RESID 214 (A): CA 54.214 54.214 51.515 2.699 RESID 214 (A): CB 20.391 20.391 17.134 3.256 RESID 214 (A): H 8.111 8.111 8.285 -0.174 RESID 215 (N): N 117.716 117.716 118.883 -1.167 RESID 215 (N): HA 4.660 4.660 4.776 -0.116 RESID 215 (N): C 175.710 175.710 174.189 1.521 RESID 215 (N): CA 54.819 54.819 53.235 1.584 RESID 215 (N): CB 40.395 40.395 39.389 1.006 RESID 215 (N): H 8.249 8.249 7.803 0.446 RESID 216 (E): N 121.563 121.563 124.799 -3.236 RESID 216 (E): HA 4.244 4.244 4.437 -0.193 RESID 216 (E): C 176.856 176.856 176.236 0.620 RESID 216 (E): CA 58.160 58.160 55.845 2.315 RESID 216 (E): CB 31.800 31.800 29.502 2.298 RESID 216 (E): H 8.306 8.306 8.505 -0.199 RESID 217 (E): N 121.915 121.915 121.524 0.391 RESID 217 (E): HA 4.233 4.233 4.062 0.171 RESID 217 (E): C 177.015 177.015 176.082 0.933 RESID 217 (E): CA 58.421 58.421 57.023 1.398 RESID 217 (E): CB 31.490 31.490 29.503 1.988 RESID 217 (E): H 8.368 8.368 8.668 -0.300 RESID 218 (K): N 122.104 122.104 120.489 1.615 RESID 218 (K): HA 4.330 4.330 4.400 -0.070 RESID 218 (K): C 177.018 177.018 176.220 0.798 RESID 218 (K): CA 57.988 57.988 56.404 1.584 RESID 218 (K): CB 34.350 34.350 33.054 1.296 RESID 218 (K): H 8.280 8.280 8.118 0.162 RESID 219 (S): N 116.631 116.631 115.211 1.420 RESID 219 (S): HA 4.406 4.406 4.765 -0.359 RESID 219 (S): C 174.738 174.738 173.585 1.153 RESID 219 (S): CA 60.021 60.021 57.419 2.602 RESID 219 (S): CB 65.267 65.267 65.826 -0.559 RESID 219 (S): H 8.283 8.283 7.996 0.287 RESID 220 (A): N 125.911 125.911 123.415 2.496 RESID 220 (A): HA 4.324 4.324 4.423 -0.099 RESID 220 (A): C 177.791 177.791 177.090 0.701 RESID 220 (A): CA 54.145 54.145 52.787 1.358 RESID 220 (A): CB 20.591 20.591 19.117 1.474 RESID 220 (A): H 8.302 8.302 8.427 -0.125 RESID 221 (A): N 122.782 122.782 123.218 -0.436 RESID 221 (A): HA 4.309 4.309 4.456 -0.147 RESID 221 (A): C 178.245 178.245 176.221 2.024 RESID 221 (A): CA 54.262 54.262 51.447 2.815 RESID 221 (A): CB 20.620 20.620 18.596 2.024 RESID 221 (A): H 8.210 8.210 8.010 0.200 RESID 222 (T): N 112.645 112.645 115.720 -3.075 RESID 222 (T): HA 3.899 3.899 4.159 -0.260 RESID 222 (T): C 174.483 174.483 174.729 -0.246 RESID 222 (T): CA 63.151 63.151 63.631 -0.480 RESID 222 (T): CB 71.228 71.228 68.851 2.377 RESID 222 (T): H 7.998 7.998 7.710 0.288 RESID 223 (A): N 125.917 125.917 127.576 -1.659 RESID 223 (A): HA 3.891 3.891 4.053 -0.162 RESID 223 (A): C 177.895 177.895 176.840 1.055 RESID 223 (A): CA 53.927 53.927 52.738 1.189 RESID 223 (A): CB 20.693 20.693 17.828 2.865 RESID 223 (A): H 8.181 8.181 8.527 -0.346 RESID 224 (E): N 119.990 119.990 120.141 -0.151 RESID 224 (E): HA 4.251 4.251 4.204 0.047 RESID 224 (E): C 176.798 176.798 175.652 1.146 RESID 224 (E): CA 57.788 57.788 56.867 0.921 RESID 224 (E): CB 31.642 31.642 28.811 2.831 RESID 224 (E): H 8.310 8.310 8.631 -0.321 RESID 225 (K): N 122.724 122.724 122.014 0.710 RESID 225 (K): HA 4.335 4.335 4.616 -0.281 RESID 225 (K): C 175.295 175.295 176.014 -0.719 RESID 225 (K): CA 57.750 57.750 55.500 2.250 RESID 225 (K): CB 34.542 34.542 32.658 1.884 RESID 225 (K): H 8.305 8.305 7.918 0.387 RESID 226 (N): N 125.816 125.816 120.444 5.372 RESID 226 (N): HA 4.344 4.344 4.648 -0.304 RESID 226 (N): C 179.528 179.528 174.878 4.650 RESID 226 (N): CA 55.994 55.994 53.078 2.917 RESID 226 (N): CB 41.905 41.905 39.419 2.486 RESID 226 (N): H 8.062 8.062 7.788 0.274 RESID 228 (T): HA 4.276 4.276 3.855 0.421 RESID 228 (T): C 174.370 174.370 174.364 0.006 RESID 228 (T): CA 63.277 63.277 64.133 -0.856 RESID 228 (T): CB 71.182 71.182 68.448 2.734 RESID 229 (I): N 126.027 126.027 123.333 2.694 RESID 229 (I): HA 4.452 4.452 4.642 -0.190 RESID 229 (I): C 178.025 178.025 174.305 3.720 RESID 229 (I): CA 60.050 60.050 59.202 0.848 RESID 229 (I): CB 40.141 40.141 40.233 -0.092 RESID 229 (I): H 8.511 8.511 8.003 0.508 RESID 230 (P): HA 4.374 4.374 4.700 -0.326 RESID 230 (P): C 177.348 177.348 176.963 0.385 RESID 230 (P): CA 65.121 65.121 63.268 1.853 RESID 230 (P): CB 33.446 33.446 32.781 0.665 RESID 231 (G): N 109.510 109.510 107.985 1.525 RESID 231 (G): C 174.036 174.036 173.561 0.475 RESID 231 (G): CA 46.704 46.704 45.197 1.507 RESID 231 (G): H 8.449 8.449 8.143 0.306 RESID 232 (F): N 120.159 120.159 122.946 -2.787 RESID 232 (F): HA 4.549 4.549 4.363 0.186 RESID 232 (F): C 175.554 175.554 175.410 0.144 RESID 232 (F): CA 59.382 59.382 57.945 1.437 RESID 232 (F): CB 41.332 41.332 39.182 2.150 RESID 232 (F): H 8.027 8.027 7.790 0.237 RESID 233 (Q): N 122.826 122.826 125.266 -2.440 RESID 233 (Q): C 175.121 175.121 174.851 0.270 RESID 233 (Q): CA 56.979 56.979 56.455 0.524 RESID 233 (Q): CB 31.049 31.049 27.473 3.576 RESID 233 (Q): H 8.244 8.244 8.402 -0.158 RESID 234 (Q): N 122.191 122.191 117.424 4.767 RESID 234 (Q): HA 4.241 4.241 4.404 -0.163 RESID 234 (Q): C 175.406 175.406 175.202 0.204 RESID 234 (Q): CA 57.204 57.204 56.761 0.443 RESID 234 (Q): CB 31.589 31.589 29.386 2.203 RESID 234 (Q): H 8.302 8.302 8.025 0.277 RESID 235 (A): N 126.651 126.651 122.918 3.733 RESID 235 (A): HA 4.369 4.369 4.601 -0.232 RESID 235 (A): C 176.730 176.730 176.563 0.167 RESID 235 (A): CA 53.867 53.867 51.934 1.933 RESID 235 (A): CB 20.976 20.976 18.217 2.759 RESID 235 (A): H 8.419 8.419 8.180 0.239 N HA C CA CB H RESID 108 (E): 3.915 -0.103 0.368 1.415 2.206 0.408 RESID 109 (A): 1.335 -0.310 0.525 2.434 1.668 0.518 RESID 110 (V): -1.563 -0.305 0.531 1.814 0.076 0.116 RESID 111 (M): 2.190 -1.094 0.488 2.624 1.901 -0.216 RESID 112 (E): -0.586 -0.201 -0.864 2.406 1.683 0.855 RESID 113 (D): -1.039 -0.043 -0.848 1.042 1.223 -0.358 RESID 114 (V): 0.203 0.180 -1.476 0.576 2.125 0.000 RESID 115 (L): -3.739 -0.011 0.473 -0.305 0.664 0.359 RESID 116 (R): -1.971 -0.000 0.462 2.819 0.871 0.262 RESID 117 (P): ----- -0.208 2.249 1.949 1.446 ----- RESID 118 (L): -2.978 0.062 -0.838 1.978 1.477 -0.528 RESID 119 (E): 1.221 -0.131 1.386 1.709 1.960 0.587 RESID 120 (Q): 1.914 -0.243 -0.643 2.151 1.200 0.928 RESID 121 (A): -1.628 0.068 -0.296 1.769 0.138 0.351 RESID 122 (L): -1.509 0.016 -0.269 1.342 0.600 -0.161 RESID 123 (E): 2.812 0.024 1.901 1.598 0.874 0.206 RESID 124 (D): 0.423 -0.209 0.090 1.908 0.500 0.762 RESID 125 (C): -1.636 0.151 -0.434 0.850 0.272 -0.507 RESID 126 (R): 2.250 0.226 0.204 2.087 0.483 -0.205 RESID 127 (G): 4.793 ----- -0.688 0.355 ----- 1.122 RESID 128 (H): -3.966 0.062 -0.451 2.594 2.981 -0.502 RESID 129 (T): 2.955 -0.313 -1.574 3.549 2.028 0.153 RESID 130 (R): 4.435 0.049 2.049 -0.014 1.701 0.237 RESID 131 (K): ----- -0.711 1.267 6.683 -0.238 ----- RESID 132 (Q): -4.864 0.164 2.967 3.033 1.696 0.119 RESID 133 (V): -0.900 0.166 0.999 -0.322 1.300 -0.834 RESID 134 (C): 1.301 -0.174 0.305 2.935 0.757 -0.643 RESID 135 (D): -2.024 0.088 1.038 0.693 0.194 1.072 RESID 136 (D): 1.640 0.063 -0.344 2.078 2.379 -0.834 RESID 137 (I): -0.831 -0.318 0.598 3.535 0.931 1.021 RESID 138 (S): -1.175 -0.008 0.786 2.153 4.607 0.256 RESID 139 (R): -0.417 0.192 1.207 0.893 1.237 -0.482 RESID 140 (R): 1.607 -0.019 0.060 1.999 1.610 0.449 RESID 141 (L): -2.580 -0.160 0.916 1.683 0.401 0.456 RESID 142 (A): -0.219 0.181 1.156 1.310 0.953 -0.196 RESID 143 (L): 0.410 -0.272 0.289 1.736 1.660 0.170 RESID 144 (L): 3.529 0.061 -1.147 2.362 0.002 0.551 RESID 145 (Q): 0.676 -0.108 -1.480 2.423 1.303 0.311 RESID 146 (E): 0.029 0.025 1.844 1.466 2.588 -0.273 RESID 147 (Q): 1.114 -0.176 -0.251 2.514 1.481 0.696 RESID 148 (W): 0.576 -0.354 3.830 1.269 -0.033 0.987 RESID 149 (A): 3.606 -0.177 0.210 2.562 0.725 1.420 RESID 150 (G): 22.302 ----- -1.256 1.016 ----- -0.086 RESID 151 (G): -0.857 ----- 1.101 3.349 ----- -0.240 RESID 152 (K): -0.346 0.506 0.201 0.549 4.587 0.539 RESID 153 (L): -1.155 0.665 -1.258 -0.593 1.962 0.561 RESID 154 (S): 6.255 -0.025 -1.330 0.938 1.877 1.437 RESID 155 (I): -2.408 -0.026 -1.423 2.053 1.139 0.063 RESID 156 (P): ----- 0.077 0.473 1.307 1.820 ----- RESID 157 (V): -1.380 -0.415 -0.437 1.453 1.704 -1.390 RESID 158 (K): 0.025 -0.472 0.008 2.712 2.389 -0.052 RESID 159 (K): -3.798 -0.137 1.117 1.991 2.074 0.881 RESID 160 (R): -1.012 0.060 -0.178 2.453 2.069 -0.315 RESID 161 (M): -0.883 0.621 1.045 -0.504 -1.643 0.356 RESID 162 (A): -0.223 0.065 0.805 1.844 0.361 0.185 RESID 163 (L): -0.532 0.124 0.288 1.298 1.140 -0.598 RESID 164 (L): 3.815 -0.091 1.346 4.758 1.605 1.463 RESID 165 (V): -2.003 0.147 -0.428 2.434 2.175 0.743 RESID 166 (Q): 5.553 0.040 0.392 1.865 1.609 0.191 RESID 167 (E): 0.588 0.380 0.647 1.631 0.070 0.585 RESID 168 (L): 0.379 -0.384 3.396 3.386 2.289 0.582 RESID 169 (S): 3.422 -0.202 0.438 3.205 0.970 0.879 RESID 170 (S): -0.758 -0.353 -0.781 2.800 0.300 -0.118 RESID 171 (H): -2.769 -0.768 -0.875 1.585 -0.061 -0.969 RESID 172 (R): -1.410 0.023 0.813 1.700 0.635 0.598 RESID 173 (W): -0.655 -0.105 0.779 -0.632 2.760 -0.400 RESID 174 (D): -2.394 -0.054 -0.410 1.145 0.694 0.151 RESID 175 (A): 2.093 -0.032 1.648 1.983 1.308 0.190 RESID 176 (A): 0.126 -0.030 0.697 2.690 0.577 0.364 RESID 177 (D): 0.465 -0.216 1.221 2.660 1.409 0.974 RESID 178 (D): -0.916 -0.102 1.471 1.764 1.318 0.715 RESID 179 (I): 7.255 -0.108 -0.636 3.734 2.377 0.345 RESID 180 (H): 3.809 -0.003 -1.274 0.839 -0.117 0.064 RESID 181 (R): 0.794 -0.816 0.666 2.147 1.707 0.218 RESID 182 (S): -1.866 -0.026 0.355 1.018 1.057 0.352 RESID 183 (L): 1.007 -0.101 -0.082 3.089 2.332 0.169 RESID 184 (M): -0.520 -0.158 -0.465 -1.521 -0.351 -0.750 RESID 185 (V): -0.285 -0.160 2.327 2.320 1.238 -0.213 RESID 186 (D): -1.776 -0.068 -0.253 1.570 2.084 0.248 RESID 187 (H): 1.432 0.436 -0.121 -0.155 -1.850 0.019 RESID 188 (V): 0.670 0.410 -0.482 1.021 1.429 -1.533 RESID 189 (T): 0.991 0.143 -0.075 1.933 1.206 -0.426 RESID 190 (E): -2.174 0.307 0.841 1.144 4.116 -0.462 RESID 191 (V): 19.778 0.771 1.387 -0.209 1.125 -0.173 RESID 192 (S): -1.625 -0.162 0.425 3.295 ----- 0.368 RESID 193 (Q): -1.614 0.032 0.203 2.340 2.116 0.403 RESID 194 (W): -2.931 -0.011 1.817 0.726 3.183 -0.077 RESID 195 (M): 4.441 0.038 0.065 0.234 -0.717 0.918 RESID 196 (V): -1.620 0.239 -0.222 1.494 1.668 0.318 RESID 197 (G): 23.628 ----- -2.038 1.304 ----- 0.297 RESID 198 (V): -0.223 -0.051 -1.288 1.802 1.332 -0.418 RESID 199 (K): 1.443 -0.631 -0.057 2.112 1.611 0.816 RESID 200 (R): -1.938 0.052 -1.098 -0.466 1.242 0.259 RESID 201 (L): 0.559 -0.099 -0.743 1.803 1.827 0.209 RESID 202 (I): 1.736 -0.484 -0.668 7.140 3.242 0.254 RESID 203 (A): -3.217 -0.189 0.792 1.428 1.450 -0.300 RESID 204 (E): 1.566 -0.142 1.363 1.587 2.042 0.848 RESID 205 (K): 2.319 -0.006 0.018 0.142 -0.106 1.222 RESID 206 (R): 1.358 -1.767 0.583 1.658 1.901 0.298 RESID 207 (S): -0.295 -0.123 -0.602 1.062 1.130 -0.194 RESID 208 (L): 3.015 -0.528 -0.534 0.886 2.130 0.082 RESID 209 (F): -0.816 0.192 0.644 1.772 2.535 -0.490 RESID 210 (S): 2.859 0.123 0.537 1.390 1.756 0.227 RESID 211 (E): 0.725 -0.096 1.464 3.120 1.422 0.656 RESID 212 (E): 1.547 0.108 1.662 1.402 2.087 -0.215 RESID 213 (A): -2.160 -0.195 1.473 1.487 0.489 -0.601 RESID 214 (A): -1.943 -0.178 1.606 2.699 3.256 -0.174 RESID 215 (N): -1.167 -0.116 1.521 1.584 1.006 0.446 RESID 216 (E): -3.236 -0.193 0.620 2.315 2.298 -0.199 RESID 217 (E): 0.391 0.171 0.933 1.398 1.988 -0.300 RESID 218 (K): 1.615 -0.070 0.798 1.584 1.296 0.162 RESID 219 (S): 1.420 -0.359 1.153 2.602 -0.559 0.287 RESID 220 (A): 2.496 -0.099 0.701 1.358 1.474 -0.125 RESID 221 (A): -0.436 -0.147 2.024 2.815 2.024 0.200 RESID 222 (T): -3.075 -0.260 -0.246 -0.480 2.377 0.288 RESID 223 (A): -1.659 -0.162 1.055 1.189 2.865 -0.346 RESID 224 (E): -0.151 0.047 1.146 0.921 2.831 -0.321 RESID 225 (K): 0.710 -0.281 -0.719 2.250 1.884 0.387 RESID 226 (N): 5.372 -0.304 4.650 2.917 2.486 0.274 RESID 228 (T): ----- 0.421 0.006 -0.856 2.734 ----- RESID 229 (I): 2.694 -0.190 3.720 0.848 -0.092 0.508 RESID 230 (P): ----- -0.326 0.385 1.853 0.665 ----- RESID 231 (G): 1.525 ----- 0.475 1.507 ----- 0.306 RESID 232 (F): -2.787 0.186 0.144 1.437 2.150 0.237 RESID 233 (Q): -2.440 ----- 0.270 0.524 3.576 -0.158 RESID 234 (Q): 4.767 -0.163 0.204 0.443 2.203 0.277 RESID 235 (A): 3.733 -0.232 0.167 1.933 2.759 0.239 DATA CS_STAT_INFO N RMS: 4.166 ppm Count: 122 Average Difference: -0.791 +/- 4.107 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 132 Average Difference: 0.060 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 128 Average Difference: -0.413 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 2.110 ppm Count: 128 Average Difference: -1.708 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.818 ppm Count: 122 Average Difference: -1.464 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 122 Average Difference: -0.169 +/- 0.543 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.534 -0.055 RESID 107 (S): C 174.351 174.351 173.629 0.722 RESID 107 (S): CA 59.866 59.866 58.115 1.750 RESID 107 (S): CB 65.266 65.266 64.166 1.099 RESID 108 (E): N 122.541 122.541 122.047 0.494 RESID 108 (E): HA 4.347 4.347 4.196 0.151 RESID 108 (E): C 175.869 175.869 174.946 0.923 RESID 108 (E): CA 57.652 57.652 56.253 1.399 RESID 108 (E): CB 31.700 31.700 29.718 1.982 RESID 108 (E): H 8.574 8.574 8.409 0.165 RESID 109 (A): N 125.664 125.664 125.304 0.360 RESID 109 (A): HA 4.368 4.368 4.405 -0.037 RESID 109 (A): C 177.197 177.197 176.836 0.361 RESID 109 (A): CA 53.810 53.810 52.286 1.524 RESID 109 (A): CB 20.751 20.751 19.586 1.165 RESID 109 (A): H 8.410 8.410 8.329 0.081 RESID 110 (V): N 120.724 120.724 125.221 -4.497 RESID 110 (V): HA 4.335 4.335 4.194 0.141 RESID 110 (V): C 176.849 176.849 176.704 0.145 RESID 110 (V): CA 62.790 62.790 61.995 0.795 RESID 110 (V): CB 34.768 34.768 32.947 1.821 RESID 110 (V): H 8.473 8.473 8.425 0.048 RESID 111 (M): N 125.208 125.208 125.777 -0.569 RESID 111 (M): HA 2.226 2.226 3.240 -1.014 RESID 111 (M): C 178.030 178.030 177.246 0.784 RESID 111 (M): CA 60.974 60.974 58.612 2.362 RESID 111 (M): CB 34.197 34.197 31.171 3.026 RESID 111 (M): H 8.509 8.509 8.643 -0.134 RESID 112 (E): N 118.056 118.056 120.721 -2.665 RESID 112 (E): HA 3.732 3.732 3.887 -0.155 RESID 112 (E): C 177.388 177.388 178.101 -0.713 RESID 112 (E): CA 62.098 62.098 59.703 2.395 RESID 112 (E): CB 30.496 30.496 28.899 1.597 RESID 112 (E): H 9.397 9.397 8.485 0.912 RESID 113 (D): N 117.095 117.095 118.657 -1.562 RESID 113 (D): HA 4.385 4.385 4.376 0.009 RESID 113 (D): C 176.742 176.742 177.555 -0.813 RESID 113 (D): CA 57.619 57.619 56.400 1.219 RESID 113 (D): CB 42.069 42.069 40.520 1.549 RESID 113 (D): H 7.231 7.231 7.495 -0.264 RESID 114 (V): N 118.549 118.549 117.761 0.788 RESID 114 (V): HA 3.963 3.963 3.686 0.277 RESID 114 (V): C 175.643 175.643 177.118 -1.475 RESID 114 (V): CA 65.371 65.371 65.769 -0.397 RESID 114 (V): CB 33.922 33.922 31.976 1.946 RESID 114 (V): H 7.214 7.214 7.300 -0.086 RESID 115 (L): N 117.461 117.461 119.520 -2.059 RESID 115 (L): HA 3.890 3.890 3.984 -0.094 RESID 115 (L): C 178.973 178.973 178.438 0.535 RESID 115 (L): CA 57.497 57.497 57.241 0.256 RESID 115 (L): CB 42.311 42.311 41.226 1.085 RESID 115 (L): H 8.019 8.019 8.100 -0.081 RESID 116 (R): N 117.365 117.365 119.640 -2.275 RESID 116 (R): HA 4.292 4.292 4.146 0.146 RESID 116 (R): C 176.509 176.509 175.451 1.058 RESID 116 (R): CA 62.423 62.423 61.578 0.845 RESID 116 (R): CB 28.327 28.327 27.971 0.356 RESID 116 (R): H 7.882 7.882 7.872 0.010 RESID 117 (P): HA 4.434 4.434 4.317 0.117 RESID 117 (P): C 180.558 180.558 177.804 2.754 RESID 117 (P): CA 66.904 66.904 64.752 2.152 RESID 117 (P): CB 32.861 32.861 31.138 1.723 RESID 118 (L): N 117.046 117.046 119.841 -2.795 RESID 118 (L): HA 4.060 4.060 4.071 -0.011 RESID 118 (L): C 177.453 177.453 178.601 -1.148 RESID 118 (L): CA 59.318 59.318 57.890 1.428 RESID 118 (L): CB 42.719 42.719 41.161 1.558 RESID 118 (L): H 6.990 6.990 7.471 -0.481 RESID 119 (E): N 119.211 119.211 117.744 1.467 RESID 119 (E): HA 3.789 3.789 3.915 -0.126 RESID 119 (E): C 180.390 180.390 179.143 1.247 RESID 119 (E): CA 60.926 60.926 59.291 1.635 RESID 119 (E): CB 30.835 30.835 28.712 2.123 RESID 119 (E): H 8.451 8.451 7.783 0.668 RESID 120 (Q): N 119.767 119.767 119.023 0.744 RESID 120 (Q): HA 3.981 3.981 4.106 -0.125 RESID 120 (Q): C 177.214 177.214 177.236 -0.022 RESID 120 (Q): CA 59.674 59.674 58.448 1.226 RESID 120 (Q): CB 29.900 29.900 28.406 1.494 RESID 120 (Q): H 8.579 8.579 7.632 0.947 RESID 121 (A): N 121.251 121.251 120.372 0.879 RESID 121 (A): HA 4.302 4.302 4.263 0.039 RESID 121 (A): C 179.006 179.006 179.336 -0.330 RESID 121 (A): CA 56.106 56.106 54.295 1.810 RESID 121 (A): CB 18.796 18.796 18.915 -0.119 RESID 121 (A): H 7.896 7.896 7.490 0.406 RESID 122 (L): N 118.681 118.681 120.369 -1.688 RESID 122 (L): HA 4.023 4.023 4.048 -0.025 RESID 122 (L): C 178.678 178.678 178.301 0.377 RESID 122 (L): CA 59.430 59.430 57.687 1.743 RESID 122 (L): CB 42.169 42.169 41.937 0.232 RESID 122 (L): H 7.949 7.949 7.959 -0.010 RESID 123 (E): N 119.947 119.947 117.141 2.806 RESID 123 (E): HA 3.991 3.991 3.962 0.029 RESID 123 (E): C 179.753 179.753 177.767 1.986 RESID 123 (E): CA 60.882 60.882 58.940 1.942 RESID 123 (E): CB 29.848 29.848 29.076 0.772 RESID 123 (E): H 7.969 7.969 8.286 -0.317 RESID 124 (D): N 118.471 118.471 119.724 -1.253 RESID 124 (D): HA 4.354 4.354 4.648 -0.294 RESID 124 (D): C 177.642 177.642 177.991 -0.349 RESID 124 (D): CA 58.225 58.225 57.124 1.101 RESID 124 (D): CB 42.086 42.086 41.455 0.631 RESID 124 (D): H 8.294 8.294 7.624 0.670 RESID 125 (C): N 115.072 115.072 119.127 -4.055 RESID 125 (C): HA 4.285 4.285 4.412 -0.127 RESID 125 (C): C 176.051 176.051 175.709 0.342 RESID 125 (C): CA 63.028 63.028 59.013 4.015 RESID 125 (C): CB 28.398 28.398 27.250 1.148 RESID 125 (C): H 7.616 7.616 7.608 0.008 RESID 126 (R): N 122.228 122.228 120.865 1.363 RESID 126 (R): HA 4.186 4.186 4.061 0.125 RESID 126 (R): C 177.484 177.484 176.633 0.851 RESID 126 (R): CA 60.709 60.709 58.066 2.643 RESID 126 (R): CB 30.886 30.886 30.252 0.634 RESID 126 (R): H 7.728 7.728 8.013 -0.285 RESID 127 (G): N 110.838 110.838 105.995 4.843 RESID 127 (G): C 173.625 173.625 173.633 -0.008 RESID 127 (G): CA 46.604 46.604 44.486 2.118 RESID 127 (G): H 8.899 8.899 7.476 1.423 RESID 128 (H): N 118.865 118.865 121.238 -2.373 RESID 128 (H): HA 4.622 4.622 4.421 0.201 RESID 128 (H): C 174.621 174.621 176.328 -1.707 RESID 128 (H): CA 58.533 58.533 56.846 1.687 RESID 128 (H): CB 32.277 32.277 29.321 2.956 RESID 128 (H): H 7.950 7.950 8.433 -0.483 RESID 129 (T): N 120.772 120.772 118.822 1.950 RESID 129 (T): HA 4.070 4.070 4.258 -0.188 RESID 129 (T): C 173.494 173.494 176.011 -2.517 RESID 129 (T): CA 64.464 64.464 63.470 0.994 RESID 129 (T): CB 70.755 70.755 69.559 1.196 RESID 129 (T): H 8.298 8.298 8.329 -0.031 RESID 130 (R): N 126.026 126.026 120.805 5.221 RESID 130 (R): HA 4.143 4.143 4.469 -0.326 RESID 130 (R): C 178.098 178.098 176.573 1.525 RESID 130 (R): CA 58.467 58.467 57.139 1.328 RESID 130 (R): CB 32.071 32.071 31.230 0.841 RESID 130 (R): H 8.682 8.682 8.466 0.216 RESID 131 (K): HA 3.850 3.850 4.294 -0.444 RESID 131 (K): C 177.640 177.640 176.455 1.185 RESID 131 (K): CA 62.341 62.341 57.437 4.904 RESID 131 (K): CB 34.132 34.132 32.261 1.871 RESID 132 (Q): N 115.737 115.737 119.218 -3.481 RESID 132 (Q): HA 4.087 4.087 4.270 -0.183 RESID 132 (Q): C 178.892 178.892 177.585 1.307 RESID 132 (Q): CA 60.988 60.988 58.067 2.921 RESID 132 (Q): CB 29.818 29.818 28.450 1.368 RESID 132 (Q): H 9.043 9.043 8.387 0.656 RESID 133 (V): N 119.048 119.048 121.118 -2.070 RESID 133 (V): HA 3.836 3.836 3.646 0.190 RESID 133 (V): C 178.466 178.466 177.684 0.782 RESID 133 (V): CA 66.668 66.668 66.898 -0.230 RESID 133 (V): CB 33.027 33.027 31.140 1.887 RESID 133 (V): H 6.906 6.906 8.127 -1.221 RESID 134 (C): N 118.609 118.609 116.017 2.592 RESID 134 (C): HA 3.921 3.921 4.105 -0.184 RESID 134 (C): C 176.533 176.533 176.610 -0.077 RESID 134 (C): CA 65.595 65.595 62.303 3.292 RESID 134 (C): CB 27.855 27.855 26.979 0.876 RESID 134 (C): H 7.766 7.766 7.964 -0.198 RESID 135 (D): N 119.650 119.650 122.190 -2.540 RESID 135 (D): HA 4.356 4.356 4.264 0.092 RESID 135 (D): C 178.622 178.622 178.046 0.576 RESID 135 (D): CA 58.458 58.458 58.178 0.280 RESID 135 (D): CB 41.014 41.014 40.503 0.511 RESID 135 (D): H 8.955 8.955 7.827 1.128 RESID 136 (D): N 121.599 121.599 120.891 0.708 RESID 136 (D): HA 4.483 4.483 4.374 0.109 RESID 136 (D): C 178.367 178.367 178.693 -0.326 RESID 136 (D): CA 59.253 59.253 57.657 1.596 RESID 136 (D): CB 43.268 43.268 41.068 2.200 RESID 136 (D): H 7.593 7.593 8.342 -0.749 RESID 137 (I): N 118.951 118.951 119.332 -0.381 RESID 137 (I): HA 3.475 3.475 3.628 -0.153 RESID 137 (I): C 178.280 178.280 178.401 -0.121 RESID 137 (I): CA 68.576 68.576 65.299 3.277 RESID 137 (I): CB 39.050 39.050 37.922 1.129 RESID 137 (I): H 8.427 8.427 7.830 0.597 RESID 138 (S): N 114.230 114.230 115.016 -0.786 RESID 138 (S): HA 4.039 4.039 4.166 -0.127 RESID 138 (S): C 177.587 177.587 176.086 1.501 RESID 138 (S): CA 63.972 63.972 62.279 1.692 RESID 138 (S): CB 67.648 67.648 63.052 4.596 RESID 138 (S): H 8.703 8.703 8.398 0.305 RESID 139 (R): N 120.733 120.733 122.355 -1.622 RESID 139 (R): HA 4.165 4.165 4.121 0.044 RESID 139 (R): C 179.544 179.544 178.265 1.279 RESID 139 (R): CA 60.826 60.826 58.930 1.896 RESID 139 (R): CB 31.689 31.689 30.424 1.265 RESID 139 (R): H 7.910 7.910 8.337 -0.427 RESID 140 (R): N 119.560 119.560 119.873 -0.313 RESID 140 (R): HA 4.279 4.279 4.152 0.127 RESID 140 (R): C 178.626 178.626 178.266 0.360 RESID 140 (R): CA 60.440 60.440 58.990 1.450 RESID 140 (R): CB 31.195 31.195 30.037 1.158 RESID 140 (R): H 8.158 8.158 8.399 -0.241 RESID 141 (L): N 119.240 119.240 120.268 -1.028 RESID 141 (L): HA 4.029 4.029 3.993 0.036 RESID 141 (L): C 179.120 179.120 177.788 1.332 RESID 141 (L): CA 58.958 58.958 57.902 1.056 RESID 141 (L): CB 41.783 41.783 41.605 0.178 RESID 141 (L): H 8.920 8.920 7.895 1.025 RESID 142 (A): N 121.973 121.973 121.165 0.808 RESID 142 (A): HA 4.190 4.190 3.958 0.232 RESID 142 (A): C 180.545 180.545 179.601 0.944 RESID 142 (A): CA 56.403 56.403 54.880 1.523 RESID 142 (A): CB 18.985 18.985 17.857 1.128 RESID 142 (A): H 7.927 7.927 7.346 0.581 RESID 143 (L): N 120.856 120.856 120.150 0.706 RESID 143 (L): HA 3.970 3.970 3.969 0.001 RESID 143 (L): C 178.453 178.453 178.779 -0.326 RESID 143 (L): CA 59.113 59.113 57.549 1.564 RESID 143 (L): CB 43.463 43.463 42.056 1.407 RESID 143 (L): H 7.592 7.592 7.375 0.217 RESID 144 (L): N 122.265 122.265 119.110 3.155 RESID 144 (L): HA 3.045 3.045 3.111 -0.066 RESID 144 (L): C 177.353 177.353 178.413 -1.060 RESID 144 (L): CA 59.832 59.832 57.806 2.026 RESID 144 (L): CB 41.243 41.243 41.581 -0.338 RESID 144 (L): H 7.753 7.753 7.694 0.059 RESID 145 (Q): N 118.220 118.220 117.203 1.017 RESID 145 (Q): HA 3.776 3.776 3.855 -0.079 RESID 145 (Q): C 177.136 177.136 178.720 -1.584 RESID 145 (Q): CA 61.019 61.019 58.614 2.405 RESID 145 (Q): CB 29.422 29.422 28.186 1.236 RESID 145 (Q): H 8.016 8.016 8.188 -0.172 RESID 146 (E): N 119.018 119.018 119.803 -0.785 RESID 146 (E): HA 4.002 4.002 4.074 -0.072 RESID 146 (E): C 180.779 180.779 178.593 2.186 RESID 146 (E): CA 60.849 60.849 58.738 2.111 RESID 146 (E): CB 31.421 31.421 29.673 1.748 RESID 146 (E): H 8.170 8.170 8.123 0.047 RESID 147 (Q): N 120.239 120.239 120.522 -0.283 RESID 147 (Q): HA 3.983 3.983 4.161 -0.178 RESID 147 (Q): C 177.859 177.859 177.910 -0.051 RESID 147 (Q): CA 60.919 60.919 58.292 2.627 RESID 147 (Q): CB 29.849 29.849 28.290 1.559 RESID 147 (Q): H 8.608 8.608 8.358 0.250 RESID 148 (W): N 121.895 121.895 120.188 1.707 RESID 148 (W): HA 3.992 3.992 4.340 -0.348 RESID 148 (W): C 181.352 181.352 176.365 4.987 RESID 148 (W): CA 61.600 61.600 60.593 1.007 RESID 148 (W): CB 29.397 29.397 29.319 0.078 RESID 148 (W): H 8.881 8.881 8.021 0.860 RESID 149 (A): N 123.550 123.550 118.939 4.611 RESID 149 (A): HA 4.339 4.339 4.507 -0.168 RESID 149 (A): C 179.414 179.414 179.152 0.262 RESID 149 (A): CA 56.420 56.420 53.582 2.838 RESID 149 (A): CB 19.553 19.553 19.088 0.465 RESID 149 (A): H 9.342 9.342 7.267 2.075 RESID 150 (G): N 128.876 128.876 104.581 24.295 RESID 150 (G): C 174.719 174.719 175.939 -1.220 RESID 150 (G): CA 46.410 46.410 45.555 0.855 RESID 150 (G): H 7.961 7.961 8.565 -0.604 RESID 151 (G): N 107.927 107.927 106.810 1.117 RESID 151 (G): C 175.708 175.708 174.266 1.442 RESID 151 (G): CA 48.024 48.024 44.507 3.517 RESID 151 (G): H 7.792 7.792 7.345 0.447 RESID 152 (K): N 116.887 116.887 117.376 -0.489 RESID 152 (K): HA 4.340 4.340 3.839 0.501 RESID 152 (K): C 176.210 176.210 176.045 0.165 RESID 152 (K): CA 57.042 57.042 56.542 0.500 RESID 152 (K): CB 34.144 34.144 29.670 4.474 RESID 152 (K): H 8.222 8.222 7.811 0.411 RESID 153 (L): N 119.060 119.060 120.896 -1.836 RESID 153 (L): HA 4.848 4.848 4.161 0.687 RESID 153 (L): C 176.180 176.180 176.965 -0.785 RESID 153 (L): CA 54.428 54.428 54.943 -0.515 RESID 153 (L): CB 44.858 44.858 42.428 2.430 RESID 153 (L): H 8.009 8.009 7.784 0.225 RESID 154 (S): N 121.240 121.240 115.985 5.255 RESID 154 (S): HA 4.287 4.287 4.297 -0.010 RESID 154 (S): C 174.777 174.777 175.788 -1.011 RESID 154 (S): CA 59.173 59.173 58.181 0.992 RESID 154 (S): CB 66.026 66.026 64.186 1.840 RESID 154 (S): H 9.663 9.663 7.934 1.729 RESID 155 (I): N 120.889 120.889 124.701 -3.812 RESID 155 (I): HA 3.650 3.650 3.734 -0.084 RESID 155 (I): C 174.817 174.817 175.861 -1.044 RESID 155 (I): CA 68.001 68.001 66.460 1.541 RESID 155 (I): CB 37.115 37.115 35.600 1.515 RESID 155 (I): H 8.744 8.744 8.630 0.114 RESID 156 (P): HA 4.222 4.222 4.162 0.060 RESID 156 (P): C 179.249 179.249 178.621 0.628 RESID 156 (P): CA 67.321 67.321 66.316 1.005 RESID 156 (P): CB 32.698 32.698 30.611 2.087 RESID 157 (V): N 116.081 116.081 112.540 3.541 RESID 157 (V): HA 3.246 3.246 3.815 -0.569 RESID 157 (V): C 177.458 177.458 177.884 -0.426 RESID 157 (V): CA 67.830 67.830 65.172 2.658 RESID 157 (V): CB 32.736 32.736 30.997 1.739 RESID 157 (V): H 6.543 6.543 7.726 -1.183 RESID 158 (K): N 119.683 119.683 121.329 -1.646 RESID 158 (K): HA 3.346 3.346 3.682 -0.336 RESID 158 (K): C 179.120 179.120 178.728 0.392 RESID 158 (K): CA 62.091 62.091 59.549 2.542 RESID 158 (K): CB 33.906 33.906 31.660 2.246 RESID 158 (K): H 7.678 7.678 7.354 0.324 RESID 159 (K): N 117.028 117.028 119.547 -2.519 RESID 159 (K): HA 3.994 3.994 4.017 -0.023 RESID 159 (K): C 180.318 180.318 179.459 0.859 RESID 159 (K): CA 61.186 61.186 59.822 1.364 RESID 159 (K): CB 34.228 34.228 32.448 1.780 RESID 159 (K): H 8.481 8.481 8.201 0.280 RESID 160 (R): N 118.837 118.837 118.115 0.722 RESID 160 (R): HA 4.111 4.111 4.124 -0.013 RESID 160 (R): C 178.789 178.789 178.762 0.027 RESID 160 (R): CA 60.886 60.886 58.919 1.967 RESID 160 (R): CB 31.761 31.761 30.235 1.526 RESID 160 (R): H 8.112 8.112 8.436 -0.324 RESID 161 (M): N 118.107 118.107 120.199 -2.092 RESID 161 (M): HA 4.886 4.886 4.386 0.500 RESID 161 (M): C 178.599 178.599 177.172 1.427 RESID 161 (M): CA 56.947 56.947 57.098 -0.151 RESID 161 (M): CB 30.642 30.642 32.385 -1.743 RESID 161 (M): H 8.642 8.642 7.600 1.042 RESID 162 (A): N 122.349 122.349 122.014 0.335 RESID 162 (A): HA 4.182 4.182 4.136 0.046 RESID 162 (A): C 180.324 180.324 179.377 0.947 RESID 162 (A): CA 56.796 56.796 55.089 1.707 RESID 162 (A): CB 18.756 18.756 18.381 0.375 RESID 162 (A): H 8.058 8.058 8.265 -0.207 RESID 163 (L): N 119.486 119.486 117.544 1.942 RESID 163 (L): HA 4.197 4.197 4.110 0.087 RESID 163 (L): C 178.571 178.571 178.805 -0.234 RESID 163 (L): CA 59.049 59.049 56.701 2.348 RESID 163 (L): CB 42.902 42.902 41.781 1.121 RESID 163 (L): H 7.491 7.491 7.238 0.253 RESID 164 (L): N 122.488 122.488 120.935 1.553 RESID 164 (L): HA 3.829 3.829 4.051 -0.222 RESID 164 (L): C 179.708 179.708 178.505 1.203 RESID 164 (L): CA 62.588 62.588 58.001 4.587 RESID 164 (L): CB 43.391 43.391 42.076 1.315 RESID 164 (L): H 8.752 8.752 7.346 1.406 RESID 165 (V): N 115.510 115.510 117.418 -1.908 RESID 165 (V): HA 3.746 3.746 3.670 0.076 RESID 165 (V): C 178.030 178.030 177.953 0.077 RESID 165 (V): CA 68.299 68.299 65.433 2.866 RESID 165 (V): CB 32.984 32.984 31.504 1.480 RESID 165 (V): H 8.359 8.359 8.063 0.296 RESID 166 (Q): N 123.522 123.522 117.508 6.014 RESID 166 (Q): HA 4.123 4.123 4.083 0.040 RESID 166 (Q): C 179.298 179.298 179.035 0.263 RESID 166 (Q): CA 60.447 60.447 58.596 1.851 RESID 166 (Q): CB 29.702 29.702 28.000 1.702 RESID 166 (Q): H 7.814 7.814 7.668 0.146 RESID 167 (E): N 119.540 119.540 119.770 -0.230 RESID 167 (E): HA 4.568 4.568 4.131 0.437 RESID 167 (E): C 179.546 179.546 178.951 0.595 RESID 167 (E): CA 59.592 59.592 57.848 1.744 RESID 167 (E): CB 29.745 29.745 29.146 0.599 RESID 167 (E): H 8.235 8.235 7.774 0.461 RESID 168 (L): N 120.668 120.668 120.178 0.490 RESID 168 (L): HA 3.742 3.742 3.981 -0.239 RESID 168 (L): C 180.824 180.824 177.484 3.340 RESID 168 (L): CA 59.810 59.810 57.057 2.753 RESID 168 (L): CB 44.339 44.339 41.972 2.367 RESID 168 (L): H 8.606 8.606 7.773 0.833 RESID 169 (S): N 116.809 116.809 111.658 5.151 RESID 169 (S): HA 4.171 4.171 4.239 -0.068 RESID 169 (S): C 174.826 174.826 174.625 0.201 RESID 169 (S): CA 62.924 62.924 59.741 3.183 RESID 169 (S): CB 64.451 64.451 63.363 1.088 RESID 169 (S): H 8.771 8.771 7.700 1.071 RESID 170 (S): N 114.550 114.550 114.700 -0.150 RESID 170 (S): HA 4.217 4.217 4.436 -0.219 RESID 170 (S): C 172.334 172.334 173.842 -1.508 RESID 170 (S): CA 59.713 59.713 56.864 2.849 RESID 170 (S): CB 64.736 64.736 64.954 -0.218 RESID 170 (S): H 7.235 7.235 7.416 -0.181 RESID 171 (H): N 113.323 113.323 119.979 -6.656 RESID 171 (H): HA 2.083 2.083 3.903 -1.820 RESID 171 (H): C 173.019 173.019 174.112 -1.093 RESID 171 (H): CA 56.195 56.195 55.113 1.082 RESID 171 (H): CB 27.171 27.171 27.540 -0.369 RESID 171 (H): H 7.478 7.478 8.547 -1.069 RESID 172 (R): N 120.421 120.421 121.911 -1.490 RESID 172 (R): HA 4.190 4.190 4.364 -0.174 RESID 172 (R): C 176.406 176.406 175.909 0.497 RESID 172 (R): CA 56.224 56.224 54.910 1.314 RESID 172 (R): CB 28.760 28.760 28.518 0.242 RESID 172 (R): H 7.778 7.778 7.175 0.603 RESID 173 (W): N 119.398 119.398 121.381 -1.983 RESID 173 (W): HA 4.077 4.077 4.353 -0.276 RESID 173 (W): C 178.610 178.610 177.644 0.966 RESID 173 (W): CA 59.805 59.805 60.246 -0.441 RESID 173 (W): CB 31.826 31.826 29.512 2.314 RESID 173 (W): H 6.458 6.458 7.525 -1.067 RESID 174 (D): N 116.076 116.076 118.773 -2.697 RESID 174 (D): HA 4.395 4.395 4.429 -0.034 RESID 174 (D): C 178.097 178.097 177.368 0.729 RESID 174 (D): CA 58.603 58.603 57.088 1.515 RESID 174 (D): CB 41.348 41.348 40.714 0.634 RESID 174 (D): H 8.632 8.632 8.580 0.052 RESID 175 (A): N 123.837 123.837 120.473 3.364 RESID 175 (A): HA 4.225 4.225 4.354 -0.129 RESID 175 (A): C 181.054 181.054 179.043 2.011 RESID 175 (A): CA 56.230 56.230 54.056 2.174 RESID 175 (A): CB 19.422 19.422 18.619 0.803 RESID 175 (A): H 7.813 7.813 7.537 0.276 RESID 176 (A): N 120.251 120.251 120.155 0.096 RESID 176 (A): HA 4.084 4.084 4.097 -0.013 RESID 176 (A): C 179.002 179.002 178.561 0.441 RESID 176 (A): CA 56.892 56.892 54.751 2.141 RESID 176 (A): CB 19.135 19.135 18.577 0.558 RESID 176 (A): H 8.160 8.160 7.542 0.618 RESID 177 (D): N 118.563 118.563 116.459 2.104 RESID 177 (D): HA 4.623 4.623 4.515 0.108 RESID 177 (D): C 178.875 178.875 177.080 1.795 RESID 177 (D): CA 58.921 58.921 56.681 2.240 RESID 177 (D): CB 43.043 43.043 41.532 1.510 RESID 177 (D): H 8.698 8.698 7.887 0.811 RESID 178 (D): N 119.854 119.854 120.526 -0.672 RESID 178 (D): HA 4.361 4.361 4.473 -0.112 RESID 178 (D): C 179.303 179.303 178.637 0.666 RESID 178 (D): CA 59.077 59.077 57.295 1.782 RESID 178 (D): CB 42.178 42.178 41.142 1.036 RESID 178 (D): H 8.549 8.549 7.624 0.925 RESID 179 (I): N 121.160 121.160 116.885 4.275 RESID 179 (I): HA 3.811 3.811 3.905 -0.094 RESID 179 (I): C 176.483 176.483 176.718 -0.235 RESID 179 (I): CA 66.453 66.453 64.173 2.280 RESID 179 (I): CB 39.172 39.172 36.591 2.581 RESID 179 (I): H 7.785 7.785 7.392 0.393 RESID 180 (H): N 123.662 123.662 119.685 3.977 RESID 180 (H): HA 4.296 4.296 4.426 -0.130 RESID 180 (H): C 176.309 176.309 177.501 -1.192 RESID 180 (H): CA 61.684 61.684 59.950 1.734 RESID 180 (H): CB 29.366 29.366 30.039 -0.673 RESID 180 (H): H 8.159 8.159 8.310 -0.151 RESID 181 (R): N 120.178 120.178 119.655 0.523 RESID 181 (R): HA 3.278 3.278 4.105 -0.827 RESID 181 (R): C 179.106 179.106 178.683 0.423 RESID 181 (R): CA 61.203 61.203 59.594 1.609 RESID 181 (R): CB 31.293 31.293 30.163 1.131 RESID 181 (R): H 8.069 8.069 8.045 0.024 RESID 182 (S): N 114.683 114.683 115.792 -1.109 RESID 182 (S): HA 4.251 4.251 4.283 -0.032 RESID 182 (S): C 176.845 176.845 176.452 0.393 RESID 182 (S): CA 62.484 62.484 61.585 0.899 RESID 182 (S): CB 64.001 64.001 62.874 1.127 RESID 182 (S): H 7.932 7.932 7.586 0.346 RESID 183 (L): N 123.930 123.930 122.892 1.038 RESID 183 (L): HA 4.134 4.134 4.109 0.025 RESID 183 (L): C 178.157 178.157 178.930 -0.773 RESID 183 (L): CA 59.734 59.734 57.440 2.294 RESID 183 (L): CB 44.324 44.324 41.366 2.958 RESID 183 (L): H 8.018 8.018 7.528 0.490 RESID 184 (M): N 115.741 115.741 118.644 -2.903 RESID 184 (M): HA 4.062 4.062 4.050 0.012 RESID 184 (M): C 176.846 176.846 178.689 -1.843 RESID 184 (M): CA 57.300 57.300 59.775 -2.475 RESID 184 (M): CB 32.309 32.309 32.589 -0.280 RESID 184 (M): H 7.595 7.595 8.211 -0.616 RESID 185 (V): N 116.853 116.853 116.882 -0.029 RESID 185 (V): HA 3.841 3.841 3.881 -0.040 RESID 185 (V): C 178.329 178.329 176.542 1.787 RESID 185 (V): CA 66.402 66.402 64.370 2.032 RESID 185 (V): CB 33.923 33.923 32.224 1.700 RESID 185 (V): H 7.394 7.394 7.517 -0.123 RESID 186 (D): N 117.411 117.411 120.436 -3.025 RESID 186 (D): HA 4.424 4.424 4.450 -0.026 RESID 186 (D): C 177.211 177.211 176.403 0.808 RESID 186 (D): CA 57.537 57.537 56.452 1.085 RESID 186 (D): CB 43.841 43.841 42.072 1.769 RESID 186 (D): H 8.087 8.087 7.764 0.323 RESID 187 (H): N 117.650 117.650 117.332 0.318 RESID 187 (H): HA 5.043 5.043 4.760 0.283 RESID 187 (H): C 176.373 176.373 174.803 1.570 RESID 187 (H): CA 56.476 56.476 55.089 1.387 RESID 187 (H): CB 31.746 31.746 30.404 1.342 RESID 187 (H): H 8.053 8.053 8.312 -0.259 RESID 188 (V): N 120.582 120.582 121.281 -0.699 RESID 188 (V): HA 3.841 3.841 3.672 0.169 RESID 188 (V): C 176.611 176.611 175.903 0.708 RESID 188 (V): CA 67.293 67.293 64.782 2.511 RESID 188 (V): CB 32.759 32.759 32.150 0.609 RESID 188 (V): H 7.223 7.223 7.808 -0.585 RESID 189 (T): N 113.382 113.382 109.388 3.994 RESID 189 (T): HA 4.160 4.160 4.074 0.086 RESID 189 (T): C 176.737 176.737 177.118 -0.381 RESID 189 (T): CA 66.508 66.508 65.235 1.273 RESID 189 (T): CB 69.823 69.823 68.443 1.380 RESID 189 (T): H 7.942 7.942 7.843 0.099 RESID 190 (E): N 119.757 119.757 121.817 -2.060 RESID 190 (E): HA 4.505 4.505 4.317 0.188 RESID 190 (E): C 178.280 178.280 177.434 0.846 RESID 190 (E): CA 59.759 59.759 58.390 1.369 RESID 190 (E): CB 33.698 33.698 29.602 4.096 RESID 190 (E): H 7.844 7.844 7.940 -0.096 RESID 191 (V): N 130.934 130.934 113.015 17.919 RESID 191 (V): HA 4.102 4.102 3.113 0.989 RESID 191 (V): C 177.623 177.623 175.875 1.748 RESID 191 (V): CA 60.981 60.981 60.249 0.732 RESID 191 (V): CB 33.643 33.643 31.354 2.289 RESID 191 (V): H 7.251 7.251 7.518 -0.267 RESID 192 (S): N 116.247 116.247 116.450 -0.203 RESID 192 (S): HA 3.912 3.912 4.034 -0.122 RESID 192 (S): C 176.209 176.209 175.366 0.843 RESID 192 (S): CA 64.177 64.177 60.751 3.426 RESID 192 (S): H 7.732 7.732 7.172 0.560 RESID 193 (Q): N 118.123 118.123 117.705 0.418 RESID 193 (Q): HA 4.218 4.218 4.327 -0.109 RESID 193 (Q): C 176.668 176.668 176.982 -0.314 RESID 193 (Q): CA 60.004 60.004 56.618 3.386 RESID 193 (Q): CB 30.771 30.771 29.235 1.536 RESID 193 (Q): H 8.595 8.595 8.299 0.296 RESID 194 (W): N 111.239 111.239 114.026 -2.787 RESID 194 (W): HA 5.083 5.083 5.156 -0.073 RESID 194 (W): C 179.192 179.192 176.039 3.153 RESID 194 (W): CA 56.589 56.589 56.446 0.143 RESID 194 (W): CB 33.542 33.542 30.329 3.212 RESID 194 (W): H 6.891 6.891 7.438 -0.547 RESID 195 (M): N 125.135 125.135 120.318 4.817 RESID 195 (M): HA 4.435 4.435 4.576 -0.141 RESID 195 (M): C 177.344 177.344 177.241 0.103 RESID 195 (M): CA 59.666 59.666 58.489 1.177 RESID 195 (M): CB 31.535 31.535 31.631 -0.096 RESID 195 (M): H 8.255 8.255 7.610 0.645 RESID 196 (V): N 117.564 117.564 120.075 -2.511 RESID 196 (V): HA 3.845 3.845 3.633 0.212 RESID 196 (V): C 177.994 177.994 178.023 -0.029 RESID 196 (V): CA 66.868 66.868 66.351 0.517 RESID 196 (V): CB 33.021 33.021 31.211 1.810 RESID 196 (V): H 8.116 8.116 8.031 0.085 RESID 197 (G): N 131.356 131.356 106.783 24.573 RESID 197 (G): C 173.921 173.921 176.002 -2.081 RESID 197 (G): CA 48.221 48.221 46.997 1.224 RESID 197 (G): H 7.731 7.731 8.279 -0.548 RESID 198 (V): N 122.081 122.081 120.672 1.409 RESID 198 (V): HA 3.575 3.575 3.682 -0.107 RESID 198 (V): C 176.638 176.638 177.669 -1.031 RESID 198 (V): CA 67.989 67.989 65.917 2.072 RESID 198 (V): CB 33.056 33.056 30.956 2.100 RESID 198 (V): H 7.215 7.215 7.461 -0.246 RESID 199 (K): N 119.054 119.054 118.931 0.123 RESID 199 (K): HA 3.401 3.401 4.069 -0.668 RESID 199 (K): C 178.762 178.762 179.198 -0.436 RESID 199 (K): CA 61.034 61.034 59.451 1.583 RESID 199 (K): CB 33.437 33.437 32.139 1.298 RESID 199 (K): H 8.372 8.372 7.557 0.815 RESID 200 (R): N 117.982 117.982 120.414 -2.432 RESID 200 (R): HA 4.189 4.189 4.123 0.066 RESID 200 (R): C 177.288 177.288 177.823 -0.535 RESID 200 (R): CA 58.651 58.651 58.878 -0.227 RESID 200 (R): CB 31.182 31.182 30.240 0.942 RESID 200 (R): H 7.690 7.690 7.479 0.211 RESID 201 (L): N 120.496 120.496 121.419 -0.923 RESID 201 (L): HA 3.970 3.970 3.934 0.036 RESID 201 (L): C 177.943 177.943 178.545 -0.602 RESID 201 (L): CA 59.517 59.517 58.272 1.245 RESID 201 (L): CB 43.866 43.866 41.990 1.876 RESID 201 (L): H 8.033 8.033 8.439 -0.406 RESID 202 (I): N 117.561 117.561 118.587 -1.026 RESID 202 (I): HA 3.381 3.381 3.397 -0.016 RESID 202 (I): C 176.655 176.655 178.031 -1.376 RESID 202 (I): CA 67.813 67.813 64.241 3.572 RESID 202 (I): CB 40.107 40.107 37.332 2.775 RESID 202 (I): H 8.032 8.032 7.530 0.502 RESID 203 (A): N 119.489 119.489 122.304 -2.815 RESID 203 (A): HA 3.876 3.876 3.998 -0.122 RESID 203 (A): C 181.084 181.084 179.885 1.199 RESID 203 (A): CA 56.508 56.508 55.042 1.466 RESID 203 (A): CB 19.706 19.706 18.111 1.595 RESID 203 (A): H 7.226 7.226 7.442 -0.216 RESID 204 (E): N 118.609 118.609 116.194 2.415 RESID 204 (E): HA 3.971 3.971 4.206 -0.235 RESID 204 (E): C 179.562 179.562 178.720 0.842 RESID 204 (E): CA 59.757 59.757 57.878 1.879 RESID 204 (E): CB 31.102 31.102 29.271 1.831 RESID 204 (E): H 8.791 8.791 8.133 0.658 RESID 205 (K): N 121.131 121.131 119.254 1.877 RESID 205 (K): HA 3.808 3.808 3.951 -0.143 RESID 205 (K): C 178.200 178.200 178.133 0.067 RESID 205 (K): CA 59.495 59.495 57.084 2.411 RESID 205 (K): CB 31.510 31.510 31.299 0.211 RESID 205 (K): H 8.476 8.476 7.543 0.933 RESID 206 (R): N 119.385 119.385 118.462 0.923 RESID 206 (R): HA 2.347 2.347 4.284 -1.937 RESID 206 (R): C 178.458 178.458 178.646 -0.188 RESID 206 (R): CA 60.100 60.100 59.259 0.841 RESID 206 (R): CB 31.317 31.317 29.651 1.666 RESID 206 (R): H 7.856 7.856 7.443 0.413 RESID 207 (S): N 113.946 113.946 113.443 0.503 RESID 207 (S): HA 4.142 4.142 4.360 -0.218 RESID 207 (S): C 176.074 176.074 175.907 0.167 RESID 207 (S): CA 62.047 62.047 60.035 2.012 RESID 207 (S): CB 64.679 64.679 62.798 1.881 RESID 207 (S): H 7.454 7.454 7.750 -0.296 RESID 208 (L): N 122.148 122.148 121.777 0.371 RESID 208 (L): HA 3.798 3.798 4.109 -0.311 RESID 208 (L): C 177.749 177.749 178.565 -0.816 RESID 208 (L): CA 58.072 58.072 56.654 1.418 RESID 208 (L): CB 43.456 43.456 40.592 2.864 RESID 208 (L): H 7.551 7.551 7.402 0.149 RESID 209 (F): N 118.533 118.533 119.673 -1.140 RESID 209 (F): HA 4.463 4.463 4.136 0.327 RESID 209 (F): C 176.401 176.401 177.717 -1.316 RESID 209 (F): CA 60.448 60.448 61.742 -1.294 RESID 209 (F): CB 41.175 41.175 38.591 2.584 RESID 209 (F): H 7.777 7.777 8.036 -0.259 RESID 210 (S): N 115.725 115.725 113.022 2.703 RESID 210 (S): HA 4.416 4.416 4.376 0.040 RESID 210 (S): C 175.089 175.089 175.498 -0.409 RESID 210 (S): CA 60.629 60.629 60.940 -0.311 RESID 210 (S): CB 65.265 65.265 63.278 1.987 RESID 210 (S): H 7.880 7.880 8.094 -0.214 RESID 211 (E): N 122.913 122.913 121.724 1.189 RESID 211 (E): HA 4.246 4.246 4.259 -0.013 RESID 211 (E): C 177.126 177.126 177.049 0.077 RESID 211 (E): CA 58.603 58.603 57.801 0.802 RESID 211 (E): CB 31.587 31.587 30.394 1.193 RESID 211 (E): H 8.313 8.313 7.695 0.618 RESID 212 (E): N 120.869 120.869 119.859 1.010 RESID 212 (E): HA 4.237 4.237 4.339 -0.102 RESID 212 (E): C 177.072 177.072 176.145 0.927 RESID 212 (E): CA 58.682 58.682 55.600 3.082 RESID 212 (E): CB 31.542 31.542 30.129 1.413 RESID 212 (E): H 8.255 8.255 8.102 0.153 RESID 213 (A): N 124.270 124.270 121.468 2.802 RESID 213 (A): HA 4.226 4.226 4.093 0.133 RESID 213 (A): C 178.127 178.127 177.615 0.512 RESID 213 (A): CA 54.430 54.430 53.346 1.084 RESID 213 (A): CB 20.229 20.229 17.946 2.283 RESID 213 (A): H 8.179 8.179 8.608 -0.429 RESID 214 (A): N 122.462 122.462 120.797 1.665 RESID 214 (A): HA 4.312 4.312 4.484 -0.172 RESID 214 (A): C 178.006 178.006 176.825 1.181 RESID 214 (A): CA 54.214 54.214 51.359 2.855 RESID 214 (A): CB 20.391 20.391 17.918 2.473 RESID 214 (A): H 8.111 8.111 8.327 -0.216 RESID 215 (N): N 117.716 117.716 118.798 -1.082 RESID 215 (N): HA 4.660 4.660 4.801 -0.141 RESID 215 (N): C 175.710 175.710 175.518 0.192 RESID 215 (N): CA 54.819 54.819 53.085 1.734 RESID 215 (N): CB 40.395 40.395 39.367 1.028 RESID 215 (N): H 8.249 8.249 7.933 0.316 RESID 216 (E): N 121.563 121.563 118.036 3.527 RESID 216 (E): HA 4.244 4.244 4.222 0.022 RESID 216 (E): C 176.856 176.856 176.348 0.508 RESID 216 (E): CA 58.160 58.160 57.323 0.837 RESID 216 (E): CB 31.800 31.800 28.447 3.353 RESID 216 (E): H 8.306 8.306 8.690 -0.384 RESID 217 (E): N 121.915 121.915 117.923 3.992 RESID 217 (E): HA 4.233 4.233 4.480 -0.247 RESID 217 (E): C 177.015 177.015 175.870 1.145 RESID 217 (E): CA 58.421 58.421 54.999 3.422 RESID 217 (E): CB 31.490 31.490 29.576 1.914 RESID 217 (E): H 8.368 8.368 8.254 0.114 RESID 218 (K): N 122.104 122.104 122.509 -0.405 RESID 218 (K): HA 4.330 4.330 4.206 0.124 RESID 218 (K): C 177.018 177.018 176.113 0.905 RESID 218 (K): CA 57.988 57.988 57.414 0.574 RESID 218 (K): CB 34.350 34.350 32.267 2.083 RESID 218 (K): H 8.280 8.280 7.421 0.859 RESID 219 (S): N 116.631 116.631 118.231 -1.600 RESID 219 (S): HA 4.406 4.406 4.574 -0.168 RESID 219 (S): C 174.738 174.738 173.622 1.116 RESID 219 (S): CA 60.021 60.021 59.413 0.608 RESID 219 (S): CB 65.267 65.267 64.105 1.162 RESID 219 (S): H 8.283 8.283 8.643 -0.360 RESID 220 (A): N 125.911 125.911 121.965 3.946 RESID 220 (A): HA 4.324 4.324 4.569 -0.245 RESID 220 (A): C 177.791 177.791 176.011 1.780 RESID 220 (A): CA 54.145 54.145 52.507 1.638 RESID 220 (A): CB 20.591 20.591 18.852 1.740 RESID 220 (A): H 8.302 8.302 7.676 0.626 RESID 221 (A): N 122.782 122.782 125.342 -2.560 RESID 221 (A): HA 4.309 4.309 4.379 -0.070 RESID 221 (A): C 178.245 178.245 177.714 0.531 RESID 221 (A): CA 54.262 54.262 53.092 1.170 RESID 221 (A): CB 20.620 20.620 19.392 1.228 RESID 221 (A): H 8.210 8.210 8.129 0.081 RESID 222 (T): N 112.645 112.645 112.475 0.170 RESID 222 (T): HA 3.899 3.899 4.168 -0.269 RESID 222 (T): C 174.483 174.483 174.893 -0.410 RESID 222 (T): CA 63.151 63.151 61.551 1.599 RESID 222 (T): CB 71.228 71.228 69.341 1.887 RESID 222 (T): H 7.998 7.998 8.200 -0.202 RESID 223 (A): N 125.917 125.917 123.206 2.711 RESID 223 (A): HA 3.891 3.891 4.103 -0.212 RESID 223 (A): C 177.895 177.895 176.761 1.134 RESID 223 (A): CA 53.927 53.927 52.915 1.012 RESID 223 (A): CB 20.693 20.693 17.301 3.392 RESID 223 (A): H 8.181 8.181 8.284 -0.103 RESID 224 (E): N 119.990 119.990 117.700 2.290 RESID 224 (E): HA 4.251 4.251 4.351 -0.100 RESID 224 (E): C 176.798 176.798 176.765 0.033 RESID 224 (E): CA 57.788 57.788 57.273 0.515 RESID 224 (E): CB 31.642 31.642 30.852 0.790 RESID 224 (E): H 8.310 8.310 8.754 -0.444 RESID 225 (K): N 122.724 122.724 120.663 2.061 RESID 225 (K): HA 4.335 4.335 4.634 -0.299 RESID 225 (K): C 175.295 175.295 175.785 -0.490 RESID 225 (K): CA 57.750 57.750 55.588 2.162 RESID 225 (K): CB 34.542 34.542 31.756 2.786 RESID 225 (K): H 8.305 8.305 8.080 0.225 RESID 226 (N): N 125.816 125.816 120.320 5.496 RESID 226 (N): HA 4.344 4.344 4.817 -0.473 RESID 226 (N): C 179.528 179.528 176.133 3.395 RESID 226 (N): CA 55.994 55.994 54.406 1.588 RESID 226 (N): CB 41.905 41.905 39.454 2.451 RESID 226 (N): H 8.062 8.062 8.769 -0.707 RESID 228 (T): HA 4.276 4.276 4.140 0.136 RESID 228 (T): C 174.370 174.370 173.924 0.446 RESID 228 (T): CA 63.277 63.277 64.099 -0.822 RESID 228 (T): CB 71.182 71.182 69.062 2.120 RESID 229 (I): N 126.027 126.027 121.266 4.761 RESID 229 (I): HA 4.452 4.452 4.700 -0.248 RESID 229 (I): C 178.025 178.025 173.750 4.275 RESID 229 (I): CA 60.050 60.050 57.482 2.568 RESID 229 (I): CB 40.141 40.141 40.920 -0.779 RESID 229 (I): H 8.511 8.511 7.402 1.109 RESID 230 (P): HA 4.374 4.374 4.552 -0.178 RESID 230 (P): C 177.348 177.348 177.183 0.165 RESID 230 (P): CA 65.121 65.121 62.353 2.768 RESID 230 (P): CB 33.446 33.446 31.864 1.582 RESID 231 (G): N 109.510 109.510 109.448 0.062 RESID 231 (G): C 174.036 174.036 173.954 0.082 RESID 231 (G): CA 46.704 46.704 44.972 1.732 RESID 231 (G): H 8.449 8.449 8.033 0.416 RESID 232 (F): N 120.159 120.159 121.898 -1.739 RESID 232 (F): HA 4.549 4.549 4.111 0.438 RESID 232 (F): C 175.554 175.554 175.021 0.533 RESID 232 (F): CA 59.382 59.382 57.925 1.457 RESID 232 (F): CB 41.332 41.332 38.829 2.503 RESID 232 (F): H 8.027 8.027 8.303 -0.276 RESID 233 (Q): N 122.826 122.826 121.614 1.212 RESID 233 (Q): C 175.121 175.121 176.114 -0.993 RESID 233 (Q): CA 56.979 56.979 57.870 -0.891 RESID 233 (Q): CB 31.049 31.049 29.097 1.952 RESID 233 (Q): H 8.244 8.244 8.202 0.042 RESID 234 (Q): N 122.191 122.191 118.305 3.886 RESID 234 (Q): HA 4.241 4.241 4.155 0.086 RESID 234 (Q): C 175.406 175.406 176.450 -1.044 RESID 234 (Q): CA 57.204 57.204 56.093 1.111 RESID 234 (Q): CB 31.589 31.589 29.161 2.428 RESID 234 (Q): H 8.302 8.302 8.210 0.092 RESID 235 (A): N 126.651 126.651 120.428 6.223 RESID 235 (A): HA 4.369 4.369 4.352 0.017 RESID 235 (A): C 176.730 176.730 176.289 0.441 RESID 235 (A): CA 53.867 53.867 52.909 0.958 RESID 235 (A): CB 20.976 20.976 19.711 1.265 RESID 235 (A): H 8.419 8.419 8.008 0.411 N HA C CA CB H RESID 108 (E): 0.494 0.151 0.923 1.399 1.982 0.165 RESID 109 (A): 0.360 -0.037 0.361 1.524 1.165 0.081 RESID 110 (V): -4.497 0.141 0.145 0.795 1.821 0.048 RESID 111 (M): -0.569 -1.014 0.784 2.362 3.026 -0.134 RESID 112 (E): -2.665 -0.155 -0.713 2.395 1.597 0.912 RESID 113 (D): -1.562 0.009 -0.813 1.219 1.549 -0.264 RESID 114 (V): 0.788 0.277 -1.475 -0.397 1.946 -0.086 RESID 115 (L): -2.059 -0.094 0.535 0.256 1.085 -0.081 RESID 116 (R): -2.275 0.146 1.058 0.845 0.356 0.010 RESID 117 (P): ----- 0.117 2.754 2.152 1.723 ----- RESID 118 (L): -2.795 -0.011 -1.148 1.428 1.558 -0.481 RESID 119 (E): 1.467 -0.126 1.247 1.635 2.123 0.668 RESID 120 (Q): 0.744 -0.125 -0.022 1.226 1.494 0.947 RESID 121 (A): 0.879 0.039 -0.330 1.810 -0.119 0.406 RESID 122 (L): -1.688 -0.025 0.377 1.743 0.232 -0.010 RESID 123 (E): 2.806 0.029 1.986 1.942 0.772 -0.317 RESID 124 (D): -1.253 -0.294 -0.349 1.101 0.631 0.670 RESID 125 (C): -4.055 -0.127 0.342 4.015 1.148 0.008 RESID 126 (R): 1.363 0.125 0.851 2.643 0.634 -0.285 RESID 127 (G): 4.843 ----- -0.008 2.118 ----- 1.423 RESID 128 (H): -2.373 0.201 -1.707 1.687 2.956 -0.483 RESID 129 (T): 1.950 -0.188 -2.517 0.994 1.196 -0.031 RESID 130 (R): 5.221 -0.326 1.525 1.328 0.841 0.216 RESID 131 (K): ----- -0.444 1.185 4.904 1.871 ----- RESID 132 (Q): -3.481 -0.183 1.307 2.921 1.368 0.656 RESID 133 (V): -2.070 0.190 0.782 -0.230 1.887 -1.221 RESID 134 (C): 2.592 -0.184 -0.077 3.292 0.876 -0.198 RESID 135 (D): -2.540 0.092 0.576 0.280 0.511 1.128 RESID 136 (D): 0.708 0.109 -0.326 1.596 2.200 -0.749 RESID 137 (I): -0.381 -0.153 -0.121 3.277 1.129 0.597 RESID 138 (S): -0.786 -0.127 1.501 1.692 4.596 0.305 RESID 139 (R): -1.622 0.044 1.279 1.896 1.265 -0.427 RESID 140 (R): -0.313 0.127 0.360 1.450 1.158 -0.241 RESID 141 (L): -1.028 0.036 1.332 1.056 0.178 1.025 RESID 142 (A): 0.808 0.232 0.944 1.523 1.128 0.581 RESID 143 (L): 0.706 0.001 -0.326 1.564 1.407 0.217 RESID 144 (L): 3.155 -0.066 -1.060 2.026 -0.338 0.059 RESID 145 (Q): 1.017 -0.079 -1.584 2.405 1.236 -0.172 RESID 146 (E): -0.785 -0.072 2.186 2.111 1.748 0.047 RESID 147 (Q): -0.283 -0.178 -0.051 2.627 1.559 0.250 RESID 148 (W): 1.707 -0.348 4.987 1.007 0.078 0.860 RESID 149 (A): 4.611 -0.168 0.262 2.838 0.465 2.075 RESID 150 (G): 24.295 ----- -1.220 0.855 ----- -0.604 RESID 151 (G): 1.117 ----- 1.442 3.517 ----- 0.447 RESID 152 (K): -0.489 0.501 0.165 0.500 4.474 0.411 RESID 153 (L): -1.836 0.687 -0.785 -0.515 2.430 0.225 RESID 154 (S): 5.255 -0.010 -1.011 0.992 1.840 1.729 RESID 155 (I): -3.812 -0.084 -1.044 1.541 1.515 0.114 RESID 156 (P): ----- 0.060 0.628 1.005 2.087 ----- RESID 157 (V): 3.541 -0.569 -0.426 2.658 1.739 -1.183 RESID 158 (K): -1.646 -0.336 0.392 2.542 2.246 0.324 RESID 159 (K): -2.519 -0.023 0.859 1.364 1.780 0.280 RESID 160 (R): 0.722 -0.013 0.027 1.967 1.526 -0.324 RESID 161 (M): -2.092 0.500 1.427 -0.151 -1.743 1.042 RESID 162 (A): 0.335 0.046 0.947 1.707 0.375 -0.207 RESID 163 (L): 1.942 0.087 -0.234 2.348 1.121 0.253 RESID 164 (L): 1.553 -0.222 1.203 4.587 1.315 1.406 RESID 165 (V): -1.908 0.076 0.077 2.866 1.480 0.296 RESID 166 (Q): 6.014 0.040 0.263 1.851 1.702 0.146 RESID 167 (E): -0.230 0.437 0.595 1.744 0.599 0.461 RESID 168 (L): 0.490 -0.239 3.340 2.753 2.367 0.833 RESID 169 (S): 5.151 -0.068 0.201 3.183 1.088 1.071 RESID 170 (S): -0.150 -0.219 -1.508 2.849 -0.218 -0.181 RESID 171 (H): -6.656 -1.820 -1.093 1.082 -0.369 -1.069 RESID 172 (R): -1.490 -0.174 0.497 1.314 0.242 0.603 RESID 173 (W): -1.983 -0.276 0.966 -0.441 2.314 -1.067 RESID 174 (D): -2.697 -0.034 0.729 1.515 0.634 0.052 RESID 175 (A): 3.364 -0.129 2.011 2.174 0.803 0.276 RESID 176 (A): 0.096 -0.013 0.441 2.141 0.558 0.618 RESID 177 (D): 2.104 0.108 1.795 2.240 1.510 0.811 RESID 178 (D): -0.672 -0.112 0.666 1.782 1.036 0.925 RESID 179 (I): 4.275 -0.094 -0.235 2.280 2.581 0.393 RESID 180 (H): 3.977 -0.130 -1.192 1.734 -0.673 -0.151 RESID 181 (R): 0.523 -0.827 0.423 1.609 1.131 0.024 RESID 182 (S): -1.109 -0.032 0.393 0.899 1.127 0.346 RESID 183 (L): 1.038 0.025 -0.773 2.294 2.958 0.490 RESID 184 (M): -2.903 0.012 -1.843 -2.475 -0.280 -0.616 RESID 185 (V): -0.029 -0.040 1.787 2.032 1.700 -0.123 RESID 186 (D): -3.025 -0.026 0.808 1.085 1.769 0.323 RESID 187 (H): 0.318 0.283 1.570 1.387 1.342 -0.259 RESID 188 (V): -0.699 0.169 0.708 2.511 0.609 -0.585 RESID 189 (T): 3.994 0.086 -0.381 1.273 1.380 0.099 RESID 190 (E): -2.060 0.188 0.846 1.369 4.096 -0.096 RESID 191 (V): 17.919 0.989 1.748 0.732 2.289 -0.267 RESID 192 (S): -0.203 -0.122 0.843 3.426 ----- 0.560 RESID 193 (Q): 0.418 -0.109 -0.314 3.386 1.536 0.296 RESID 194 (W): -2.787 -0.073 3.153 0.143 3.212 -0.547 RESID 195 (M): 4.817 -0.141 0.103 1.177 -0.096 0.645 RESID 196 (V): -2.511 0.212 -0.029 0.517 1.810 0.085 RESID 197 (G): 24.573 ----- -2.081 1.224 ----- -0.548 RESID 198 (V): 1.409 -0.107 -1.031 2.072 2.100 -0.246 RESID 199 (K): 0.123 -0.668 -0.436 1.583 1.298 0.815 RESID 200 (R): -2.432 0.066 -0.535 -0.227 0.942 0.211 RESID 201 (L): -0.923 0.036 -0.602 1.245 1.876 -0.406 RESID 202 (I): -1.026 -0.016 -1.376 3.572 2.775 0.502 RESID 203 (A): -2.815 -0.122 1.199 1.466 1.595 -0.216 RESID 204 (E): 2.415 -0.235 0.842 1.879 1.831 0.658 RESID 205 (K): 1.877 -0.143 0.067 2.411 0.211 0.933 RESID 206 (R): 0.923 -1.937 -0.188 0.841 1.666 0.413 RESID 207 (S): 0.503 -0.218 0.167 2.012 1.881 -0.296 RESID 208 (L): 0.371 -0.311 -0.816 1.418 2.864 0.149 RESID 209 (F): -1.140 0.327 -1.316 -1.294 2.584 -0.259 RESID 210 (S): 2.703 0.040 -0.409 -0.311 1.987 -0.214 RESID 211 (E): 1.189 -0.013 0.077 0.802 1.193 0.618 RESID 212 (E): 1.010 -0.102 0.927 3.082 1.413 0.153 RESID 213 (A): 2.802 0.133 0.512 1.084 2.283 -0.429 RESID 214 (A): 1.665 -0.172 1.181 2.855 2.473 -0.216 RESID 215 (N): -1.082 -0.141 0.192 1.734 1.028 0.316 RESID 216 (E): 3.527 0.022 0.508 0.837 3.353 -0.384 RESID 217 (E): 3.992 -0.247 1.145 3.422 1.914 0.114 RESID 218 (K): -0.405 0.124 0.905 0.574 2.083 0.859 RESID 219 (S): -1.600 -0.168 1.116 0.608 1.162 -0.360 RESID 220 (A): 3.946 -0.245 1.780 1.638 1.740 0.626 RESID 221 (A): -2.560 -0.070 0.531 1.170 1.228 0.081 RESID 222 (T): 0.170 -0.269 -0.410 1.599 1.887 -0.202 RESID 223 (A): 2.711 -0.212 1.134 1.012 3.392 -0.103 RESID 224 (E): 2.290 -0.100 0.033 0.515 0.790 -0.444 RESID 225 (K): 2.061 -0.299 -0.490 2.162 2.786 0.225 RESID 226 (N): 5.496 -0.473 3.395 1.588 2.451 -0.707 RESID 228 (T): ----- 0.136 0.446 -0.822 2.120 ----- RESID 229 (I): 4.761 -0.248 4.275 2.568 -0.779 1.109 RESID 230 (P): ----- -0.178 0.165 2.768 1.582 ----- RESID 231 (G): 0.062 ----- 0.082 1.732 ----- 0.416 RESID 232 (F): -1.739 0.438 0.533 1.457 2.503 -0.276 RESID 233 (Q): 1.212 ----- -0.993 -0.891 1.952 0.042 RESID 234 (Q): 3.886 0.086 -1.044 1.111 2.428 0.092 RESID 235 (A): 6.223 0.017 0.441 0.958 1.265 0.411 DATA CS_STAT_INFO N RMS: 4.337 ppm Count: 122 Average Difference: -0.927 +/- 4.254 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 132 Average Difference: 0.062 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.248 ppm Count: 128 Average Difference: -0.364 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.958 ppm Count: 128 Average Difference: -1.602 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.800 ppm Count: 122 Average Difference: -1.491 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 122 Average Difference: -0.163 +/- 0.571 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.135 0.344 RESID 107 (S): C 174.351 174.351 173.892 0.459 RESID 107 (S): CA 59.866 59.866 59.843 0.024 RESID 107 (S): CB 65.266 65.266 63.108 2.158 RESID 108 (E): N 122.541 122.541 122.955 -0.414 RESID 108 (E): HA 4.347 4.347 4.467 -0.120 RESID 108 (E): C 175.869 175.869 174.950 0.919 RESID 108 (E): CA 57.652 57.652 55.802 1.850 RESID 108 (E): CB 31.700 31.700 31.740 -0.040 RESID 108 (E): H 8.574 8.574 8.125 0.449 RESID 109 (A): N 125.664 125.664 127.997 -2.333 RESID 109 (A): HA 4.368 4.368 4.469 -0.101 RESID 109 (A): C 177.197 177.197 176.674 0.523 RESID 109 (A): CA 53.810 53.810 52.203 1.607 RESID 109 (A): CB 20.751 20.751 20.002 0.749 RESID 109 (A): H 8.410 8.410 8.607 -0.197 RESID 110 (V): N 120.724 120.724 121.174 -0.450 RESID 110 (V): HA 4.335 4.335 4.419 -0.084 RESID 110 (V): C 176.849 176.849 176.790 0.059 RESID 110 (V): CA 62.790 62.790 60.880 1.910 RESID 110 (V): CB 34.768 34.768 33.860 0.908 RESID 110 (V): H 8.473 8.473 8.801 -0.328 RESID 111 (M): N 125.208 125.208 124.304 0.904 RESID 111 (M): HA 2.226 2.226 3.445 -1.219 RESID 111 (M): C 178.030 178.030 176.644 1.386 RESID 111 (M): CA 60.974 60.974 57.317 3.657 RESID 111 (M): CB 34.197 34.197 30.453 3.744 RESID 111 (M): H 8.509 8.509 8.557 -0.048 RESID 112 (E): N 118.056 118.056 120.512 -2.456 RESID 112 (E): HA 3.732 3.732 3.952 -0.220 RESID 112 (E): C 177.388 177.388 179.024 -1.636 RESID 112 (E): CA 62.098 62.098 59.460 2.638 RESID 112 (E): CB 30.496 30.496 28.389 2.107 RESID 112 (E): H 9.397 9.397 8.573 0.824 RESID 113 (D): N 117.095 117.095 119.055 -1.960 RESID 113 (D): HA 4.385 4.385 4.390 -0.005 RESID 113 (D): C 176.742 176.742 177.856 -1.114 RESID 113 (D): CA 57.619 57.619 56.958 0.661 RESID 113 (D): CB 42.069 42.069 40.805 1.264 RESID 113 (D): H 7.231 7.231 7.696 -0.465 RESID 114 (V): N 118.549 118.549 118.397 0.152 RESID 114 (V): HA 3.963 3.963 3.802 0.161 RESID 114 (V): C 175.643 175.643 177.182 -1.539 RESID 114 (V): CA 65.371 65.371 65.110 0.261 RESID 114 (V): CB 33.922 33.922 31.744 2.178 RESID 114 (V): H 7.214 7.214 7.357 -0.143 RESID 115 (L): N 117.461 117.461 122.010 -4.549 RESID 115 (L): HA 3.890 3.890 3.874 0.016 RESID 115 (L): C 178.973 178.973 178.067 0.906 RESID 115 (L): CA 57.497 57.497 58.349 -0.852 RESID 115 (L): CB 42.311 42.311 41.646 0.665 RESID 115 (L): H 8.019 8.019 7.805 0.214 RESID 116 (R): N 117.365 117.365 118.648 -1.283 RESID 116 (R): HA 4.292 4.292 4.330 -0.038 RESID 116 (R): C 176.509 176.509 176.603 -0.094 RESID 116 (R): CA 62.423 62.423 59.606 2.817 RESID 116 (R): CB 28.327 28.327 27.029 1.298 RESID 116 (R): H 7.882 7.882 7.712 0.170 RESID 117 (P): HA 4.434 4.434 4.226 0.208 RESID 117 (P): C 180.558 180.558 178.664 1.894 RESID 117 (P): CA 66.904 66.904 66.065 0.839 RESID 117 (P): CB 32.861 32.861 31.144 1.717 RESID 118 (L): N 117.046 117.046 118.218 -1.172 RESID 118 (L): HA 4.060 4.060 4.108 -0.048 RESID 118 (L): C 177.453 177.453 178.737 -1.284 RESID 118 (L): CA 59.318 59.318 57.605 1.713 RESID 118 (L): CB 42.719 42.719 41.365 1.354 RESID 118 (L): H 6.990 6.990 7.380 -0.390 RESID 119 (E): N 119.211 119.211 118.460 0.751 RESID 119 (E): HA 3.789 3.789 3.831 -0.042 RESID 119 (E): C 180.390 180.390 178.841 1.549 RESID 119 (E): CA 60.926 60.926 59.830 1.096 RESID 119 (E): CB 30.835 30.835 29.154 1.681 RESID 119 (E): H 8.451 8.451 8.660 -0.209 RESID 120 (Q): N 119.767 119.767 118.481 1.286 RESID 120 (Q): HA 3.981 3.981 4.313 -0.332 RESID 120 (Q): C 177.214 177.214 177.038 0.176 RESID 120 (Q): CA 59.674 59.674 58.223 1.451 RESID 120 (Q): CB 29.900 29.900 28.844 1.056 RESID 120 (Q): H 8.579 8.579 7.899 0.680 RESID 121 (A): N 121.251 121.251 120.704 0.547 RESID 121 (A): HA 4.302 4.302 4.252 0.050 RESID 121 (A): C 179.006 179.006 179.149 -0.143 RESID 121 (A): CA 56.106 56.106 54.356 1.750 RESID 121 (A): CB 18.796 18.796 19.001 -0.205 RESID 121 (A): H 7.896 7.896 7.549 0.347 RESID 122 (L): N 118.681 118.681 120.400 -1.719 RESID 122 (L): HA 4.023 4.023 4.063 -0.040 RESID 122 (L): C 178.678 178.678 178.199 0.479 RESID 122 (L): CA 59.430 59.430 57.469 1.961 RESID 122 (L): CB 42.169 42.169 41.951 0.218 RESID 122 (L): H 7.949 7.949 8.025 -0.076 RESID 123 (E): N 119.947 119.947 117.015 2.932 RESID 123 (E): HA 3.991 3.991 3.959 0.032 RESID 123 (E): C 179.753 179.753 177.340 2.413 RESID 123 (E): CA 60.882 60.882 58.755 2.127 RESID 123 (E): CB 29.848 29.848 29.135 0.713 RESID 123 (E): H 7.969 7.969 8.165 -0.196 RESID 124 (D): N 118.471 118.471 118.797 -0.326 RESID 124 (D): HA 4.354 4.354 4.640 -0.286 RESID 124 (D): C 177.642 177.642 177.770 -0.128 RESID 124 (D): CA 58.225 58.225 56.402 1.823 RESID 124 (D): CB 42.086 42.086 42.158 -0.072 RESID 124 (D): H 8.294 8.294 7.494 0.800 RESID 125 (C): N 115.072 115.072 118.381 -3.309 RESID 125 (C): HA 4.285 4.285 4.564 -0.279 RESID 125 (C): C 176.051 176.051 175.824 0.227 RESID 125 (C): CA 63.028 63.028 58.926 4.102 RESID 125 (C): CB 28.398 28.398 27.851 0.547 RESID 125 (C): H 7.616 7.616 7.717 -0.101 RESID 126 (R): N 122.228 122.228 121.361 0.867 RESID 126 (R): HA 4.186 4.186 4.013 0.173 RESID 126 (R): C 177.484 177.484 176.515 0.969 RESID 126 (R): CA 60.709 60.709 57.783 2.925 RESID 126 (R): CB 30.886 30.886 30.328 0.558 RESID 126 (R): H 7.728 7.728 8.325 -0.597 RESID 127 (G): N 110.838 110.838 105.614 5.224 RESID 127 (G): C 173.625 173.625 173.188 0.437 RESID 127 (G): CA 46.604 46.604 44.232 2.372 RESID 127 (G): H 8.899 8.899 7.804 1.095 RESID 128 (H): N 118.865 118.865 121.425 -2.560 RESID 128 (H): HA 4.622 4.622 4.454 0.168 RESID 128 (H): C 174.621 174.621 176.214 -1.593 RESID 128 (H): CA 58.533 58.533 57.132 1.401 RESID 128 (H): CB 32.277 32.277 29.464 2.813 RESID 128 (H): H 7.950 7.950 8.665 -0.715 RESID 129 (T): N 120.772 120.772 117.854 2.918 RESID 129 (T): HA 4.070 4.070 4.342 -0.272 RESID 129 (T): C 173.494 173.494 175.335 -1.841 RESID 129 (T): CA 64.464 64.464 62.784 1.680 RESID 129 (T): CB 70.755 70.755 69.666 1.089 RESID 129 (T): H 8.298 8.298 8.057 0.241 RESID 130 (R): N 126.026 126.026 120.427 5.599 RESID 130 (R): HA 4.143 4.143 4.435 -0.292 RESID 130 (R): C 178.098 178.098 175.392 2.706 RESID 130 (R): CA 58.467 58.467 56.253 2.214 RESID 130 (R): CB 32.071 32.071 31.035 1.036 RESID 130 (R): H 8.682 8.682 8.103 0.579 RESID 131 (K): HA 3.850 3.850 3.902 -0.052 RESID 131 (K): C 177.640 177.640 174.711 2.929 RESID 131 (K): CA 62.341 62.341 56.655 5.686 RESID 131 (K): CB 34.132 34.132 33.224 0.908 RESID 132 (Q): N 115.737 115.737 121.109 -5.372 RESID 132 (Q): HA 4.087 4.087 4.056 0.031 RESID 132 (Q): C 178.892 178.892 175.823 3.069 RESID 132 (Q): CA 60.988 60.988 57.643 3.345 RESID 132 (Q): CB 29.818 29.818 27.452 2.366 RESID 132 (Q): H 9.043 9.043 8.876 0.167 RESID 133 (V): N 119.048 119.048 118.348 0.700 RESID 133 (V): HA 3.836 3.836 3.578 0.258 RESID 133 (V): C 178.466 178.466 177.725 0.741 RESID 133 (V): CA 66.668 66.668 66.863 -0.195 RESID 133 (V): CB 33.027 33.027 31.409 1.618 RESID 133 (V): H 6.906 6.906 8.277 -1.371 RESID 134 (C): N 118.609 118.609 114.615 3.994 RESID 134 (C): HA 3.921 3.921 4.191 -0.270 RESID 134 (C): C 176.533 176.533 176.480 0.053 RESID 134 (C): CA 65.595 65.595 62.174 3.421 RESID 134 (C): CB 27.855 27.855 27.235 0.620 RESID 134 (C): H 7.766 7.766 8.222 -0.456 RESID 135 (D): N 119.650 119.650 122.518 -2.868 RESID 135 (D): HA 4.356 4.356 4.346 0.010 RESID 135 (D): C 178.622 178.622 178.373 0.249 RESID 135 (D): CA 58.458 58.458 58.203 0.255 RESID 135 (D): CB 41.014 41.014 40.055 0.959 RESID 135 (D): H 8.955 8.955 8.349 0.606 RESID 136 (D): N 121.599 121.599 120.695 0.904 RESID 136 (D): HA 4.483 4.483 4.452 0.031 RESID 136 (D): C 178.367 178.367 178.648 -0.281 RESID 136 (D): CA 59.253 59.253 57.228 2.025 RESID 136 (D): CB 43.268 43.268 40.985 2.283 RESID 136 (D): H 7.593 7.593 8.055 -0.462 RESID 137 (I): N 118.951 118.951 119.301 -0.350 RESID 137 (I): HA 3.475 3.475 3.661 -0.186 RESID 137 (I): C 178.280 178.280 178.022 0.258 RESID 137 (I): CA 68.576 68.576 65.275 3.301 RESID 137 (I): CB 39.050 39.050 37.898 1.152 RESID 137 (I): H 8.427 8.427 7.469 0.958 RESID 138 (S): N 114.230 114.230 115.510 -1.280 RESID 138 (S): HA 4.039 4.039 4.123 -0.084 RESID 138 (S): C 177.587 177.587 176.696 0.891 RESID 138 (S): CA 63.972 63.972 61.900 2.072 RESID 138 (S): CB 67.648 67.648 63.086 4.562 RESID 138 (S): H 8.703 8.703 8.369 0.334 RESID 139 (R): N 120.733 120.733 119.755 0.978 RESID 139 (R): HA 4.165 4.165 4.078 0.087 RESID 139 (R): C 179.544 179.544 178.798 0.746 RESID 139 (R): CA 60.826 60.826 58.868 1.958 RESID 139 (R): CB 31.689 31.689 29.762 1.927 RESID 139 (R): H 7.910 7.910 8.302 -0.392 RESID 140 (R): N 119.560 119.560 119.495 0.065 RESID 140 (R): HA 4.279 4.279 4.220 0.059 RESID 140 (R): C 178.626 178.626 178.648 -0.022 RESID 140 (R): CA 60.440 60.440 58.532 1.908 RESID 140 (R): CB 31.195 31.195 30.036 1.159 RESID 140 (R): H 8.158 8.158 8.148 0.010 RESID 141 (L): N 119.240 119.240 120.556 -1.316 RESID 141 (L): HA 4.029 4.029 4.006 0.023 RESID 141 (L): C 179.120 179.120 177.860 1.260 RESID 141 (L): CA 58.958 58.958 57.864 1.094 RESID 141 (L): CB 41.783 41.783 41.865 -0.082 RESID 141 (L): H 8.920 8.920 7.817 1.103 RESID 142 (A): N 121.973 121.973 120.899 1.074 RESID 142 (A): HA 4.190 4.190 4.005 0.185 RESID 142 (A): C 180.545 180.545 179.557 0.988 RESID 142 (A): CA 56.403 56.403 54.680 1.723 RESID 142 (A): CB 18.985 18.985 17.973 1.012 RESID 142 (A): H 7.927 7.927 7.337 0.590 RESID 143 (L): N 120.856 120.856 120.102 0.754 RESID 143 (L): HA 3.970 3.970 4.242 -0.272 RESID 143 (L): C 178.453 178.453 178.427 0.026 RESID 143 (L): CA 59.113 59.113 56.855 2.258 RESID 143 (L): CB 43.463 43.463 42.023 1.440 RESID 143 (L): H 7.592 7.592 7.403 0.189 RESID 144 (L): N 122.265 122.265 119.446 2.819 RESID 144 (L): HA 3.045 3.045 3.160 -0.115 RESID 144 (L): C 177.353 177.353 178.592 -1.239 RESID 144 (L): CA 59.832 59.832 57.676 2.156 RESID 144 (L): CB 41.243 41.243 41.648 -0.405 RESID 144 (L): H 7.753 7.753 7.434 0.319 RESID 145 (Q): N 118.220 118.220 117.184 1.036 RESID 145 (Q): HA 3.776 3.776 3.862 -0.086 RESID 145 (Q): C 177.136 177.136 178.557 -1.421 RESID 145 (Q): CA 61.019 61.019 58.547 2.472 RESID 145 (Q): CB 29.422 29.422 27.921 1.501 RESID 145 (Q): H 8.016 8.016 7.631 0.385 RESID 146 (E): N 119.018 119.018 118.648 0.370 RESID 146 (E): HA 4.002 4.002 3.984 0.018 RESID 146 (E): C 180.779 180.779 179.256 1.523 RESID 146 (E): CA 60.849 60.849 58.794 2.055 RESID 146 (E): CB 31.421 31.421 28.917 2.504 RESID 146 (E): H 8.170 8.170 7.595 0.575 RESID 147 (Q): N 120.239 120.239 119.291 0.948 RESID 147 (Q): HA 3.983 3.983 4.192 -0.209 RESID 147 (Q): C 177.859 177.859 177.599 0.260 RESID 147 (Q): CA 60.919 60.919 58.451 2.468 RESID 147 (Q): CB 29.849 29.849 28.771 1.078 RESID 147 (Q): H 8.608 8.608 7.899 0.709 RESID 148 (W): N 121.895 121.895 121.373 0.522 RESID 148 (W): HA 3.992 3.992 4.521 -0.529 RESID 148 (W): C 181.352 181.352 177.191 4.161 RESID 148 (W): CA 61.600 61.600 59.068 2.532 RESID 148 (W): CB 29.397 29.397 29.964 -0.567 RESID 148 (W): H 8.881 8.881 7.878 1.003 RESID 149 (A): N 123.550 123.550 120.083 3.467 RESID 149 (A): HA 4.339 4.339 4.310 0.029 RESID 149 (A): C 179.414 179.414 179.129 0.285 RESID 149 (A): CA 56.420 56.420 54.675 1.745 RESID 149 (A): CB 19.553 19.553 18.362 1.191 RESID 149 (A): H 9.342 9.342 7.882 1.460 RESID 150 (G): N 128.876 128.876 105.554 23.322 RESID 150 (G): C 174.719 174.719 175.584 -0.865 RESID 150 (G): CA 46.410 46.410 45.540 0.870 RESID 150 (G): H 7.961 7.961 8.025 -0.064 RESID 151 (G): N 107.927 107.927 107.782 0.145 RESID 151 (G): C 175.708 175.708 175.435 0.273 RESID 151 (G): CA 48.024 48.024 44.919 3.105 RESID 151 (G): H 7.792 7.792 8.470 -0.678 RESID 152 (K): N 116.887 116.887 120.357 -3.470 RESID 152 (K): HA 4.340 4.340 4.063 0.277 RESID 152 (K): C 176.210 176.210 177.193 -0.983 RESID 152 (K): CA 57.042 57.042 57.818 -0.776 RESID 152 (K): CB 34.144 34.144 32.497 1.647 RESID 152 (K): H 8.222 8.222 8.265 -0.043 RESID 153 (L): N 119.060 119.060 119.678 -0.618 RESID 153 (L): HA 4.848 4.848 4.422 0.426 RESID 153 (L): C 176.180 176.180 175.762 0.418 RESID 153 (L): CA 54.428 54.428 54.086 0.342 RESID 153 (L): CB 44.858 44.858 43.100 1.758 RESID 153 (L): H 8.009 8.009 7.815 0.194 RESID 154 (S): N 121.240 121.240 116.574 4.666 RESID 154 (S): HA 4.287 4.287 4.609 -0.322 RESID 154 (S): C 174.777 174.777 175.808 -1.031 RESID 154 (S): CA 59.173 59.173 56.598 2.575 RESID 154 (S): CB 66.026 66.026 65.437 0.589 RESID 154 (S): H 9.663 9.663 8.009 1.654 RESID 155 (I): N 120.889 120.889 121.786 -0.897 RESID 155 (I): HA 3.650 3.650 3.685 -0.035 RESID 155 (I): C 174.817 174.817 176.104 -1.287 RESID 155 (I): CA 68.001 68.001 66.864 1.137 RESID 155 (I): CB 37.115 37.115 35.349 1.766 RESID 155 (I): H 8.744 8.744 8.705 0.039 RESID 156 (P): HA 4.222 4.222 4.192 0.030 RESID 156 (P): C 179.249 179.249 178.948 0.301 RESID 156 (P): CA 67.321 67.321 66.220 1.101 RESID 156 (P): CB 32.698 32.698 30.886 1.812 RESID 157 (V): N 116.081 116.081 118.633 -2.552 RESID 157 (V): HA 3.246 3.246 3.607 -0.361 RESID 157 (V): C 177.458 177.458 177.820 -0.362 RESID 157 (V): CA 67.830 67.830 66.040 1.790 RESID 157 (V): CB 32.736 32.736 31.391 1.345 RESID 157 (V): H 6.543 6.543 7.255 -0.713 RESID 158 (K): N 119.683 119.683 120.376 -0.693 RESID 158 (K): HA 3.346 3.346 3.562 -0.216 RESID 158 (K): C 179.120 179.120 178.885 0.235 RESID 158 (K): CA 62.091 62.091 59.587 2.504 RESID 158 (K): CB 33.906 33.906 31.513 2.393 RESID 158 (K): H 7.678 7.678 7.636 0.042 RESID 159 (K): N 117.028 117.028 119.247 -2.219 RESID 159 (K): HA 3.994 3.994 3.996 -0.002 RESID 159 (K): C 180.318 180.318 179.088 1.230 RESID 159 (K): CA 61.186 61.186 59.138 2.048 RESID 159 (K): CB 34.228 34.228 32.280 1.948 RESID 159 (K): H 8.481 8.481 8.408 0.073 RESID 160 (R): N 118.837 118.837 118.565 0.272 RESID 160 (R): HA 4.111 4.111 4.131 -0.020 RESID 160 (R): C 178.789 178.789 178.793 -0.004 RESID 160 (R): CA 60.886 60.886 58.855 2.031 RESID 160 (R): CB 31.761 31.761 30.321 1.440 RESID 160 (R): H 8.112 8.112 7.682 0.430 RESID 161 (M): N 118.107 118.107 119.205 -1.098 RESID 161 (M): HA 4.886 4.886 4.305 0.581 RESID 161 (M): C 178.599 178.599 177.621 0.978 RESID 161 (M): CA 56.947 56.947 58.229 -1.282 RESID 161 (M): CB 30.642 30.642 32.885 -2.243 RESID 161 (M): H 8.642 8.642 8.120 0.522 RESID 162 (A): N 122.349 122.349 121.682 0.667 RESID 162 (A): HA 4.182 4.182 4.259 -0.077 RESID 162 (A): C 180.324 180.324 179.144 1.180 RESID 162 (A): CA 56.796 56.796 54.756 2.040 RESID 162 (A): CB 18.756 18.756 18.145 0.611 RESID 162 (A): H 8.058 8.058 8.014 0.044 RESID 163 (L): N 119.486 119.486 119.086 0.400 RESID 163 (L): HA 4.197 4.197 4.027 0.170 RESID 163 (L): C 178.571 178.571 178.570 0.001 RESID 163 (L): CA 59.049 59.049 57.068 1.981 RESID 163 (L): CB 42.902 42.902 41.750 1.152 RESID 163 (L): H 7.491 7.491 7.380 0.111 RESID 164 (L): N 122.488 122.488 119.927 2.561 RESID 164 (L): HA 3.829 3.829 3.962 -0.133 RESID 164 (L): C 179.708 179.708 178.327 1.381 RESID 164 (L): CA 62.588 62.588 57.891 4.697 RESID 164 (L): CB 43.391 43.391 41.965 1.426 RESID 164 (L): H 8.752 8.752 7.360 1.392 RESID 165 (V): N 115.510 115.510 116.750 -1.240 RESID 165 (V): HA 3.746 3.746 3.688 0.058 RESID 165 (V): C 178.030 178.030 178.193 -0.163 RESID 165 (V): CA 68.299 68.299 65.868 2.430 RESID 165 (V): CB 32.984 32.984 30.950 2.034 RESID 165 (V): H 8.359 8.359 7.544 0.815 RESID 166 (Q): N 123.522 123.522 116.116 7.406 RESID 166 (Q): HA 4.123 4.123 4.112 0.011 RESID 166 (Q): C 179.298 179.298 177.979 1.319 RESID 166 (Q): CA 60.447 60.447 58.081 2.366 RESID 166 (Q): CB 29.702 29.702 28.205 1.497 RESID 166 (Q): H 7.814 7.814 7.441 0.373 RESID 167 (E): N 119.540 119.540 118.295 1.245 RESID 167 (E): HA 4.568 4.568 4.212 0.356 RESID 167 (E): C 179.546 179.546 178.414 1.132 RESID 167 (E): CA 59.592 59.592 56.621 2.971 RESID 167 (E): CB 29.745 29.745 29.505 0.240 RESID 167 (E): H 8.235 8.235 7.519 0.716 RESID 168 (L): N 120.668 120.668 119.803 0.865 RESID 168 (L): HA 3.742 3.742 4.152 -0.410 RESID 168 (L): C 180.824 180.824 177.691 3.133 RESID 168 (L): CA 59.810 59.810 56.807 3.003 RESID 168 (L): CB 44.339 44.339 42.266 2.074 RESID 168 (L): H 8.606 8.606 7.701 0.905 RESID 169 (S): N 116.809 116.809 111.601 5.208 RESID 169 (S): HA 4.171 4.171 4.420 -0.249 RESID 169 (S): C 174.826 174.826 174.472 0.354 RESID 169 (S): CA 62.924 62.924 58.515 4.409 RESID 169 (S): CB 64.451 64.451 63.511 0.940 RESID 169 (S): H 8.771 8.771 7.736 1.035 RESID 170 (S): N 114.550 114.550 117.305 -2.755 RESID 170 (S): HA 4.217 4.217 4.371 -0.154 RESID 170 (S): C 172.334 172.334 173.216 -0.882 RESID 170 (S): CA 59.713 59.713 56.876 2.837 RESID 170 (S): CB 64.736 64.736 64.471 0.265 RESID 170 (S): H 7.235 7.235 7.268 -0.033 RESID 171 (H): N 113.323 113.323 116.364 -3.041 RESID 171 (H): HA 2.083 2.083 3.777 -1.694 RESID 171 (H): C 173.019 173.019 174.970 -1.951 RESID 171 (H): CA 56.195 56.195 55.158 1.037 RESID 171 (H): CB 27.171 27.171 29.299 -2.127 RESID 171 (H): H 7.478 7.478 8.314 -0.836 RESID 172 (R): N 120.421 120.421 121.566 -1.145 RESID 172 (R): HA 4.190 4.190 4.269 -0.079 RESID 172 (R): C 176.406 176.406 175.225 1.181 RESID 172 (R): CA 56.224 56.224 53.932 2.292 RESID 172 (R): CB 28.760 28.760 27.614 1.146 RESID 172 (R): H 7.778 7.778 7.411 0.367 RESID 173 (W): N 119.398 119.398 121.017 -1.619 RESID 173 (W): HA 4.077 4.077 4.385 -0.308 RESID 173 (W): C 178.610 178.610 177.667 0.943 RESID 173 (W): CA 59.805 59.805 59.958 -0.153 RESID 173 (W): CB 31.826 31.826 29.445 2.381 RESID 173 (W): H 6.458 6.458 7.798 -1.340 RESID 174 (D): N 116.076 116.076 118.931 -2.855 RESID 174 (D): HA 4.395 4.395 4.528 -0.133 RESID 174 (D): C 178.097 178.097 177.629 0.468 RESID 174 (D): CA 58.603 58.603 57.769 0.834 RESID 174 (D): CB 41.348 41.348 40.389 0.959 RESID 174 (D): H 8.632 8.632 8.569 0.063 RESID 175 (A): N 123.837 123.837 121.645 2.192 RESID 175 (A): HA 4.225 4.225 4.127 0.098 RESID 175 (A): C 181.054 181.054 178.796 2.258 RESID 175 (A): CA 56.230 56.230 54.242 1.988 RESID 175 (A): CB 19.422 19.422 18.338 1.084 RESID 175 (A): H 7.813 7.813 7.967 -0.154 RESID 176 (A): N 120.251 120.251 120.506 -0.255 RESID 176 (A): HA 4.084 4.084 4.142 -0.058 RESID 176 (A): C 179.002 179.002 178.900 0.102 RESID 176 (A): CA 56.892 56.892 54.902 1.990 RESID 176 (A): CB 19.135 19.135 18.438 0.697 RESID 176 (A): H 8.160 8.160 8.231 -0.071 RESID 177 (D): N 118.563 118.563 118.476 0.087 RESID 177 (D): HA 4.623 4.623 4.591 0.032 RESID 177 (D): C 178.875 178.875 177.339 1.536 RESID 177 (D): CA 58.921 58.921 57.023 1.898 RESID 177 (D): CB 43.043 43.043 41.274 1.769 RESID 177 (D): H 8.698 8.698 7.764 0.934 RESID 178 (D): N 119.854 119.854 120.362 -0.508 RESID 178 (D): HA 4.361 4.361 4.426 -0.065 RESID 178 (D): C 179.303 179.303 178.999 0.304 RESID 178 (D): CA 59.077 59.077 57.374 1.703 RESID 178 (D): CB 42.178 42.178 40.999 1.179 RESID 178 (D): H 8.549 8.549 7.635 0.914 RESID 179 (I): N 121.160 121.160 115.112 6.048 RESID 179 (I): HA 3.811 3.811 3.884 -0.073 RESID 179 (I): C 176.483 176.483 176.958 -0.475 RESID 179 (I): CA 66.453 66.453 63.522 2.932 RESID 179 (I): CB 39.172 39.172 36.996 2.176 RESID 179 (I): H 7.785 7.785 7.434 0.351 RESID 180 (H): N 123.662 123.662 119.971 3.691 RESID 180 (H): HA 4.296 4.296 4.400 -0.104 RESID 180 (H): C 176.309 176.309 177.691 -1.382 RESID 180 (H): CA 61.684 61.684 60.384 1.300 RESID 180 (H): CB 29.366 29.366 29.702 -0.336 RESID 180 (H): H 8.159 8.159 7.735 0.424 RESID 181 (R): N 120.178 120.178 118.973 1.205 RESID 181 (R): HA 3.278 3.278 4.186 -0.908 RESID 181 (R): C 179.106 179.106 178.825 0.281 RESID 181 (R): CA 61.203 61.203 58.317 2.886 RESID 181 (R): CB 31.293 31.293 29.385 1.908 RESID 181 (R): H 8.069 8.069 7.801 0.268 RESID 182 (S): N 114.683 114.683 116.438 -1.755 RESID 182 (S): HA 4.251 4.251 4.310 -0.059 RESID 182 (S): C 176.845 176.845 176.606 0.239 RESID 182 (S): CA 62.484 62.484 61.987 0.497 RESID 182 (S): CB 64.001 64.001 63.110 0.891 RESID 182 (S): H 7.932 7.932 7.522 0.410 RESID 183 (L): N 123.930 123.930 123.129 0.801 RESID 183 (L): HA 4.134 4.134 4.089 0.045 RESID 183 (L): C 178.157 178.157 179.139 -0.982 RESID 183 (L): CA 59.734 59.734 57.725 2.009 RESID 183 (L): CB 44.324 44.324 41.863 2.461 RESID 183 (L): H 8.018 8.018 8.085 -0.067 RESID 184 (M): N 115.741 115.741 117.210 -1.469 RESID 184 (M): HA 4.062 4.062 4.222 -0.160 RESID 184 (M): C 176.846 176.846 178.046 -1.200 RESID 184 (M): CA 57.300 57.300 57.685 -0.385 RESID 184 (M): CB 32.309 32.309 31.898 0.411 RESID 184 (M): H 7.595 7.595 8.197 -0.602 RESID 185 (V): N 116.853 116.853 116.254 0.599 RESID 185 (V): HA 3.841 3.841 4.027 -0.186 RESID 185 (V): C 178.329 178.329 177.582 0.747 RESID 185 (V): CA 66.402 66.402 64.308 2.094 RESID 185 (V): CB 33.923 33.923 31.946 1.977 RESID 185 (V): H 7.394 7.394 7.458 -0.064 RESID 186 (D): N 117.411 117.411 120.131 -2.720 RESID 186 (D): HA 4.424 4.424 4.518 -0.094 RESID 186 (D): C 177.211 177.211 176.329 0.882 RESID 186 (D): CA 57.537 57.537 55.565 1.972 RESID 186 (D): CB 43.841 43.841 42.314 1.527 RESID 186 (D): H 8.087 8.087 8.032 0.055 RESID 187 (H): N 117.650 117.650 116.119 1.531 RESID 187 (H): HA 5.043 5.043 4.710 0.333 RESID 187 (H): C 176.373 176.373 174.004 2.369 RESID 187 (H): CA 56.476 56.476 55.085 1.391 RESID 187 (H): CB 31.746 31.746 30.293 1.453 RESID 187 (H): H 8.053 8.053 8.086 -0.033 RESID 188 (V): N 120.582 120.582 121.735 -1.153 RESID 188 (V): HA 3.841 3.841 3.979 -0.138 RESID 188 (V): C 176.611 176.611 177.027 -0.416 RESID 188 (V): CA 67.293 67.293 63.918 3.375 RESID 188 (V): CB 32.759 32.759 32.403 0.356 RESID 188 (V): H 7.223 7.223 8.613 -1.390 RESID 189 (T): N 113.382 113.382 107.386 5.996 RESID 189 (T): HA 4.160 4.160 4.441 -0.281 RESID 189 (T): C 176.737 176.737 174.412 2.325 RESID 189 (T): CA 66.508 66.508 62.233 4.275 RESID 189 (T): CB 69.823 69.823 68.435 1.388 RESID 189 (T): H 7.942 7.942 8.033 -0.091 RESID 190 (E): N 119.757 119.757 122.021 -2.264 RESID 190 (E): HA 4.505 4.505 4.457 0.048 RESID 190 (E): C 178.280 178.280 177.025 1.255 RESID 190 (E): CA 59.759 59.759 57.505 2.254 RESID 190 (E): CB 33.698 33.698 31.637 2.061 RESID 190 (E): H 7.844 7.844 7.894 -0.050 RESID 191 (V): N 130.934 130.934 114.767 16.167 RESID 191 (V): HA 4.102 4.102 3.546 0.556 RESID 191 (V): C 177.623 177.623 175.905 1.718 RESID 191 (V): CA 60.981 60.981 62.425 -1.444 RESID 191 (V): CB 33.643 33.643 32.339 1.304 RESID 191 (V): H 7.251 7.251 7.719 -0.468 RESID 192 (S): N 116.247 116.247 116.517 -0.270 RESID 192 (S): HA 3.912 3.912 4.201 -0.289 RESID 192 (S): C 176.209 176.209 174.881 1.328 RESID 192 (S): CA 64.177 64.177 60.131 4.046 RESID 192 (S): H 7.732 7.732 7.948 -0.216 RESID 193 (Q): N 118.123 118.123 118.931 -0.808 RESID 193 (Q): HA 4.218 4.218 4.422 -0.204 RESID 193 (Q): C 176.668 176.668 177.049 -0.381 RESID 193 (Q): CA 60.004 60.004 57.981 2.023 RESID 193 (Q): CB 30.771 30.771 29.556 1.215 RESID 193 (Q): H 8.595 8.595 8.040 0.555 RESID 194 (W): N 111.239 111.239 117.136 -5.897 RESID 194 (W): HA 5.083 5.083 5.002 0.081 RESID 194 (W): C 179.192 179.192 176.801 2.391 RESID 194 (W): CA 56.589 56.589 56.837 -0.248 RESID 194 (W): CB 33.542 33.542 29.010 4.532 RESID 194 (W): H 6.891 6.891 7.174 -0.283 RESID 195 (M): N 125.135 125.135 120.424 4.711 RESID 195 (M): HA 4.435 4.435 4.279 0.156 RESID 195 (M): C 177.344 177.344 177.293 0.051 RESID 195 (M): CA 59.666 59.666 58.449 1.217 RESID 195 (M): CB 31.535 31.535 31.364 0.171 RESID 195 (M): H 8.255 8.255 7.306 0.949 RESID 196 (V): N 117.564 117.564 119.224 -1.660 RESID 196 (V): HA 3.845 3.845 3.707 0.138 RESID 196 (V): C 177.994 177.994 178.328 -0.334 RESID 196 (V): CA 66.868 66.868 66.900 -0.032 RESID 196 (V): CB 33.021 33.021 30.550 2.471 RESID 196 (V): H 8.116 8.116 7.777 0.339 RESID 197 (G): N 131.356 131.356 107.758 23.598 RESID 197 (G): C 173.921 173.921 176.711 -2.790 RESID 197 (G): CA 48.221 48.221 47.426 0.795 RESID 197 (G): H 7.731 7.731 7.842 -0.111 RESID 198 (V): N 122.081 122.081 122.418 -0.337 RESID 198 (V): HA 3.575 3.575 3.766 -0.191 RESID 198 (V): C 176.638 176.638 177.745 -1.107 RESID 198 (V): CA 67.989 67.989 66.092 1.897 RESID 198 (V): CB 33.056 33.056 31.282 1.774 RESID 198 (V): H 7.215 7.215 7.644 -0.429 RESID 199 (K): N 119.054 119.054 120.640 -1.586 RESID 199 (K): HA 3.401 3.401 3.818 -0.417 RESID 199 (K): C 178.762 178.762 178.798 -0.036 RESID 199 (K): CA 61.034 61.034 59.544 1.490 RESID 199 (K): CB 33.437 33.437 32.151 1.286 RESID 199 (K): H 8.372 8.372 8.420 -0.048 RESID 200 (R): N 117.982 117.982 119.075 -1.093 RESID 200 (R): HA 4.189 4.189 3.992 0.197 RESID 200 (R): C 177.288 177.288 178.549 -1.261 RESID 200 (R): CA 58.651 58.651 59.565 -0.914 RESID 200 (R): CB 31.182 31.182 30.045 1.137 RESID 200 (R): H 7.690 7.690 8.316 -0.626 RESID 201 (L): N 120.496 120.496 121.136 -0.640 RESID 201 (L): HA 3.970 3.970 3.914 0.056 RESID 201 (L): C 177.943 177.943 178.758 -0.815 RESID 201 (L): CA 59.517 59.517 58.092 1.425 RESID 201 (L): CB 43.866 43.866 41.955 1.911 RESID 201 (L): H 8.033 8.033 7.916 0.117 RESID 202 (I): N 117.561 117.561 118.954 -1.393 RESID 202 (I): HA 3.381 3.381 3.576 -0.195 RESID 202 (I): C 176.655 176.655 177.690 -1.035 RESID 202 (I): CA 67.813 67.813 64.411 3.402 RESID 202 (I): CB 40.107 40.107 37.455 2.652 RESID 202 (I): H 8.032 8.032 7.548 0.484 RESID 203 (A): N 119.489 119.489 121.479 -1.990 RESID 203 (A): HA 3.876 3.876 4.016 -0.140 RESID 203 (A): C 181.084 181.084 180.047 1.037 RESID 203 (A): CA 56.508 56.508 55.350 1.158 RESID 203 (A): CB 19.706 19.706 18.176 1.530 RESID 203 (A): H 7.226 7.226 8.233 -1.007 RESID 204 (E): N 118.609 118.609 116.975 1.634 RESID 204 (E): HA 3.971 3.971 4.087 -0.116 RESID 204 (E): C 179.562 179.562 179.015 0.547 RESID 204 (E): CA 59.757 59.757 58.039 1.718 RESID 204 (E): CB 31.102 31.102 29.124 1.978 RESID 204 (E): H 8.791 8.791 8.269 0.522 RESID 205 (K): N 121.131 121.131 119.651 1.480 RESID 205 (K): HA 3.808 3.808 3.599 0.209 RESID 205 (K): C 178.200 178.200 178.602 -0.402 RESID 205 (K): CA 59.495 59.495 58.616 0.879 RESID 205 (K): CB 31.510 31.510 31.419 0.091 RESID 205 (K): H 8.476 8.476 7.757 0.719 RESID 206 (R): N 119.385 119.385 117.920 1.465 RESID 206 (R): HA 2.347 2.347 4.177 -1.830 RESID 206 (R): C 178.458 178.458 177.975 0.483 RESID 206 (R): CA 60.100 60.100 59.115 0.985 RESID 206 (R): CB 31.317 31.317 29.819 1.498 RESID 206 (R): H 7.856 7.856 7.526 0.330 RESID 207 (S): N 113.946 113.946 112.826 1.120 RESID 207 (S): HA 4.142 4.142 4.388 -0.246 RESID 207 (S): C 176.074 176.074 176.195 -0.121 RESID 207 (S): CA 62.047 62.047 60.278 1.769 RESID 207 (S): CB 64.679 64.679 63.080 1.599 RESID 207 (S): H 7.454 7.454 7.415 0.039 RESID 208 (L): N 122.148 122.148 122.527 -0.379 RESID 208 (L): HA 3.798 3.798 4.126 -0.328 RESID 208 (L): C 177.749 177.749 178.015 -0.266 RESID 208 (L): CA 58.072 58.072 57.258 0.814 RESID 208 (L): CB 43.456 43.456 42.165 1.291 RESID 208 (L): H 7.551 7.551 7.660 -0.109 RESID 209 (F): N 118.533 118.533 118.827 -0.294 RESID 209 (F): HA 4.463 4.463 4.403 0.060 RESID 209 (F): C 176.401 176.401 176.733 -0.332 RESID 209 (F): CA 60.448 60.448 59.438 1.010 RESID 209 (F): CB 41.175 41.175 38.734 2.441 RESID 209 (F): H 7.777 7.777 8.247 -0.470 RESID 210 (S): N 115.725 115.725 112.955 2.770 RESID 210 (S): HA 4.416 4.416 4.498 -0.082 RESID 210 (S): C 175.089 175.089 174.818 0.271 RESID 210 (S): CA 60.629 60.629 58.483 2.146 RESID 210 (S): CB 65.265 65.265 63.826 1.439 RESID 210 (S): H 7.880 7.880 7.755 0.125 RESID 211 (E): N 122.913 122.913 123.186 -0.273 RESID 211 (E): HA 4.246 4.246 4.516 -0.270 RESID 211 (E): C 177.126 177.126 176.295 0.831 RESID 211 (E): CA 58.603 58.603 55.225 3.378 RESID 211 (E): CB 31.587 31.587 28.170 3.417 RESID 211 (E): H 8.313 8.313 7.639 0.673 RESID 212 (E): N 120.869 120.869 122.678 -1.809 RESID 212 (E): HA 4.237 4.237 4.280 -0.043 RESID 212 (E): C 177.072 177.072 176.674 0.398 RESID 212 (E): CA 58.682 58.682 57.744 0.938 RESID 212 (E): CB 31.542 31.542 29.559 1.983 RESID 212 (E): H 8.255 8.255 8.059 0.196 RESID 213 (A): N 124.270 124.270 121.181 3.089 RESID 213 (A): HA 4.226 4.226 4.530 -0.304 RESID 213 (A): C 178.127 178.127 176.892 1.235 RESID 213 (A): CA 54.430 54.430 51.231 3.199 RESID 213 (A): CB 20.229 20.229 18.191 2.038 RESID 213 (A): H 8.179 8.179 8.196 -0.017 RESID 214 (A): N 122.462 122.462 120.945 1.517 RESID 214 (A): HA 4.312 4.312 4.229 0.083 RESID 214 (A): C 178.006 178.006 177.212 0.794 RESID 214 (A): CA 54.214 54.214 53.028 1.186 RESID 214 (A): CB 20.391 20.391 19.066 1.325 RESID 214 (A): H 8.111 8.111 7.712 0.399 RESID 215 (N): N 117.716 117.716 117.521 0.195 RESID 215 (N): HA 4.660 4.660 4.818 -0.158 RESID 215 (N): C 175.710 175.710 175.292 0.418 RESID 215 (N): CA 54.819 54.819 52.471 2.348 RESID 215 (N): CB 40.395 40.395 38.200 2.195 RESID 215 (N): H 8.249 8.249 8.082 0.167 RESID 216 (E): N 121.563 121.563 120.673 0.890 RESID 216 (E): HA 4.244 4.244 4.283 -0.039 RESID 216 (E): C 176.856 176.856 176.196 0.660 RESID 216 (E): CA 58.160 58.160 57.376 0.784 RESID 216 (E): CB 31.800 31.800 29.512 2.288 RESID 216 (E): H 8.306 8.306 8.389 -0.083 RESID 217 (E): N 121.915 121.915 121.777 0.138 RESID 217 (E): HA 4.233 4.233 4.361 -0.128 RESID 217 (E): C 177.015 177.015 175.509 1.506 RESID 217 (E): CA 58.421 58.421 56.220 2.201 RESID 217 (E): CB 31.490 31.490 29.184 2.306 RESID 217 (E): H 8.368 8.368 8.264 0.104 RESID 218 (K): N 122.104 122.104 124.867 -2.763 RESID 218 (K): HA 4.330 4.330 4.662 -0.332 RESID 218 (K): C 177.018 177.018 174.834 2.184 RESID 218 (K): CA 57.988 57.988 55.956 2.032 RESID 218 (K): CB 34.350 34.350 33.090 1.260 RESID 218 (K): H 8.280 8.280 8.463 -0.183 RESID 219 (S): N 116.631 116.631 116.530 0.101 RESID 219 (S): HA 4.406 4.406 4.636 -0.230 RESID 219 (S): C 174.738 174.738 173.837 0.901 RESID 219 (S): CA 60.021 60.021 58.485 1.536 RESID 219 (S): CB 65.267 65.267 64.006 1.261 RESID 219 (S): H 8.283 8.283 8.483 -0.200 RESID 220 (A): N 125.911 125.911 124.008 1.903 RESID 220 (A): HA 4.324 4.324 4.489 -0.165 RESID 220 (A): C 177.791 177.791 174.943 2.848 RESID 220 (A): CA 54.145 54.145 51.824 2.321 RESID 220 (A): CB 20.591 20.591 19.927 0.664 RESID 220 (A): H 8.302 8.302 7.667 0.635 RESID 221 (A): N 122.782 122.782 120.641 2.141 RESID 221 (A): HA 4.309 4.309 4.537 -0.228 RESID 221 (A): C 178.245 178.245 176.065 2.180 RESID 221 (A): CA 54.262 54.262 52.529 1.733 RESID 221 (A): CB 20.620 20.620 19.401 1.219 RESID 221 (A): H 8.210 8.210 8.429 -0.219 RESID 222 (T): N 112.645 112.645 114.876 -2.231 RESID 222 (T): HA 3.899 3.899 4.392 -0.493 RESID 222 (T): C 174.483 174.483 173.305 1.178 RESID 222 (T): CA 63.151 63.151 62.791 0.360 RESID 222 (T): CB 71.228 71.228 70.567 0.661 RESID 222 (T): H 7.998 7.998 9.437 -1.439 RESID 223 (A): N 125.917 125.917 123.541 2.376 RESID 223 (A): HA 3.891 3.891 4.686 -0.795 RESID 223 (A): C 177.895 177.895 176.591 1.304 RESID 223 (A): CA 53.927 53.927 52.393 1.534 RESID 223 (A): CB 20.693 20.693 19.627 1.067 RESID 223 (A): H 8.181 8.181 7.651 0.530 RESID 224 (E): N 119.990 119.990 121.181 -1.191 RESID 224 (E): HA 4.251 4.251 4.245 0.006 RESID 224 (E): C 176.798 176.798 177.462 -0.664 RESID 224 (E): CA 57.788 57.788 58.669 -0.881 RESID 224 (E): CB 31.642 31.642 29.764 1.878 RESID 224 (E): H 8.310 8.310 8.812 -0.502 RESID 225 (K): N 122.724 122.724 118.403 4.321 RESID 225 (K): HA 4.335 4.335 4.515 -0.180 RESID 225 (K): C 175.295 175.295 175.420 -0.125 RESID 225 (K): CA 57.750 57.750 56.142 1.608 RESID 225 (K): CB 34.542 34.542 33.109 1.433 RESID 225 (K): H 8.305 8.305 8.139 0.166 RESID 226 (N): N 125.816 125.816 118.777 7.039 RESID 226 (N): HA 4.344 4.344 4.815 -0.471 RESID 226 (N): C 179.528 179.528 174.233 5.295 RESID 226 (N): CA 55.994 55.994 52.316 3.678 RESID 226 (N): CB 41.905 41.905 39.350 2.555 RESID 226 (N): H 8.062 8.062 8.250 -0.188 RESID 228 (T): HA 4.276 4.276 3.906 0.370 RESID 228 (T): C 174.370 174.370 174.741 -0.371 RESID 228 (T): CA 63.277 63.277 64.877 -1.600 RESID 228 (T): CB 71.182 71.182 69.269 1.913 RESID 229 (I): N 126.027 126.027 122.389 3.638 RESID 229 (I): HA 4.452 4.452 4.416 0.036 RESID 229 (I): C 178.025 178.025 174.340 3.685 RESID 229 (I): CA 60.050 60.050 58.085 1.965 RESID 229 (I): CB 40.141 40.141 39.853 0.288 RESID 229 (I): H 8.511 8.511 7.787 0.724 RESID 230 (P): HA 4.374 4.374 4.440 -0.066 RESID 230 (P): C 177.348 177.348 176.534 0.814 RESID 230 (P): CA 65.121 65.121 63.155 1.966 RESID 230 (P): CB 33.446 33.446 32.218 1.228 RESID 231 (G): N 109.510 109.510 104.146 5.364 RESID 231 (G): C 174.036 174.036 175.345 -1.309 RESID 231 (G): CA 46.704 46.704 44.727 1.977 RESID 231 (G): H 8.449 8.449 7.639 0.810 RESID 232 (F): N 120.159 120.159 118.060 2.099 RESID 232 (F): HA 4.549 4.549 4.114 0.435 RESID 232 (F): C 175.554 175.554 175.185 0.369 RESID 232 (F): CA 59.382 59.382 59.868 -0.486 RESID 232 (F): CB 41.332 41.332 38.136 3.196 RESID 232 (F): H 8.027 8.027 7.940 0.087 RESID 233 (Q): N 122.826 122.826 121.158 1.668 RESID 233 (Q): C 175.121 175.121 175.502 -0.381 RESID 233 (Q): CA 56.979 56.979 55.372 1.607 RESID 233 (Q): CB 31.049 31.049 28.581 2.469 RESID 233 (Q): H 8.244 8.244 8.348 -0.104 RESID 234 (Q): N 122.191 122.191 124.646 -2.455 RESID 234 (Q): HA 4.241 4.241 4.219 0.022 RESID 234 (Q): C 175.406 175.406 175.775 -0.369 RESID 234 (Q): CA 57.204 57.204 56.682 0.522 RESID 234 (Q): CB 31.589 31.589 29.127 2.462 RESID 234 (Q): H 8.302 8.302 8.292 0.010 RESID 235 (A): N 126.651 126.651 123.052 3.599 RESID 235 (A): HA 4.369 4.369 4.471 -0.102 RESID 235 (A): C 176.730 176.730 176.607 0.123 RESID 235 (A): CA 53.867 53.867 51.923 1.944 RESID 235 (A): CB 20.976 20.976 19.596 1.380 RESID 235 (A): H 8.419 8.419 8.169 0.250 N HA C CA CB H RESID 108 (E): -0.414 -0.120 0.919 1.850 -0.040 0.449 RESID 109 (A): -2.333 -0.101 0.523 1.607 0.749 -0.197 RESID 110 (V): -0.450 -0.084 0.059 1.910 0.908 -0.328 RESID 111 (M): 0.904 -1.219 1.386 3.657 3.744 -0.048 RESID 112 (E): -2.456 -0.220 -1.636 2.638 2.107 0.824 RESID 113 (D): -1.960 -0.005 -1.114 0.661 1.264 -0.465 RESID 114 (V): 0.152 0.161 -1.539 0.261 2.178 -0.143 RESID 115 (L): -4.549 0.016 0.906 -0.852 0.665 0.214 RESID 116 (R): -1.283 -0.038 -0.094 2.817 1.298 0.170 RESID 117 (P): ----- 0.208 1.894 0.839 1.717 ----- RESID 118 (L): -1.172 -0.048 -1.284 1.713 1.354 -0.390 RESID 119 (E): 0.751 -0.042 1.549 1.096 1.681 -0.209 RESID 120 (Q): 1.286 -0.332 0.176 1.451 1.056 0.680 RESID 121 (A): 0.547 0.050 -0.143 1.750 -0.205 0.347 RESID 122 (L): -1.719 -0.040 0.479 1.961 0.218 -0.076 RESID 123 (E): 2.932 0.032 2.413 2.127 0.713 -0.196 RESID 124 (D): -0.326 -0.286 -0.128 1.823 -0.072 0.800 RESID 125 (C): -3.309 -0.279 0.227 4.102 0.547 -0.101 RESID 126 (R): 0.867 0.173 0.969 2.925 0.558 -0.597 RESID 127 (G): 5.224 ----- 0.437 2.372 ----- 1.095 RESID 128 (H): -2.560 0.168 -1.593 1.401 2.813 -0.715 RESID 129 (T): 2.918 -0.272 -1.841 1.680 1.089 0.241 RESID 130 (R): 5.599 -0.292 2.706 2.214 1.036 0.579 RESID 131 (K): ----- -0.052 2.929 5.686 0.908 ----- RESID 132 (Q): -5.372 0.031 3.069 3.345 2.366 0.167 RESID 133 (V): 0.700 0.258 0.741 -0.195 1.618 -1.371 RESID 134 (C): 3.994 -0.270 0.053 3.421 0.620 -0.456 RESID 135 (D): -2.868 0.010 0.249 0.255 0.959 0.606 RESID 136 (D): 0.904 0.031 -0.281 2.025 2.283 -0.462 RESID 137 (I): -0.350 -0.186 0.258 3.301 1.152 0.958 RESID 138 (S): -1.280 -0.084 0.891 2.072 4.562 0.334 RESID 139 (R): 0.978 0.087 0.746 1.958 1.927 -0.392 RESID 140 (R): 0.065 0.059 -0.022 1.908 1.159 0.010 RESID 141 (L): -1.316 0.023 1.260 1.094 -0.082 1.103 RESID 142 (A): 1.074 0.185 0.988 1.723 1.012 0.590 RESID 143 (L): 0.754 -0.272 0.026 2.258 1.440 0.189 RESID 144 (L): 2.819 -0.115 -1.239 2.156 -0.405 0.319 RESID 145 (Q): 1.036 -0.086 -1.421 2.472 1.501 0.385 RESID 146 (E): 0.370 0.018 1.523 2.055 2.504 0.575 RESID 147 (Q): 0.948 -0.209 0.260 2.468 1.078 0.709 RESID 148 (W): 0.522 -0.529 4.161 2.532 -0.567 1.003 RESID 149 (A): 3.467 0.029 0.285 1.745 1.191 1.460 RESID 150 (G): 23.322 ----- -0.865 0.870 ----- -0.064 RESID 151 (G): 0.145 ----- 0.273 3.105 ----- -0.678 RESID 152 (K): -3.470 0.277 -0.983 -0.776 1.647 -0.043 RESID 153 (L): -0.618 0.426 0.418 0.342 1.758 0.194 RESID 154 (S): 4.666 -0.322 -1.031 2.575 0.589 1.654 RESID 155 (I): -0.897 -0.035 -1.287 1.137 1.766 0.039 RESID 156 (P): ----- 0.030 0.301 1.101 1.812 ----- RESID 157 (V): -2.552 -0.361 -0.362 1.790 1.345 -0.713 RESID 158 (K): -0.693 -0.216 0.235 2.504 2.393 0.042 RESID 159 (K): -2.219 -0.002 1.230 2.048 1.948 0.073 RESID 160 (R): 0.272 -0.020 -0.004 2.031 1.440 0.430 RESID 161 (M): -1.098 0.581 0.978 -1.282 -2.243 0.522 RESID 162 (A): 0.667 -0.077 1.180 2.040 0.611 0.044 RESID 163 (L): 0.400 0.170 0.001 1.981 1.152 0.111 RESID 164 (L): 2.561 -0.133 1.381 4.697 1.426 1.392 RESID 165 (V): -1.240 0.058 -0.163 2.430 2.034 0.815 RESID 166 (Q): 7.406 0.011 1.319 2.366 1.497 0.373 RESID 167 (E): 1.245 0.356 1.132 2.971 0.240 0.716 RESID 168 (L): 0.865 -0.410 3.133 3.003 2.074 0.905 RESID 169 (S): 5.208 -0.249 0.354 4.409 0.940 1.035 RESID 170 (S): -2.755 -0.154 -0.882 2.837 0.265 -0.033 RESID 171 (H): -3.041 -1.694 -1.951 1.037 -2.127 -0.836 RESID 172 (R): -1.145 -0.079 1.181 2.292 1.146 0.367 RESID 173 (W): -1.619 -0.308 0.943 -0.153 2.381 -1.340 RESID 174 (D): -2.855 -0.133 0.468 0.834 0.959 0.063 RESID 175 (A): 2.192 0.098 2.258 1.988 1.084 -0.154 RESID 176 (A): -0.255 -0.058 0.102 1.990 0.697 -0.071 RESID 177 (D): 0.087 0.032 1.536 1.898 1.769 0.934 RESID 178 (D): -0.508 -0.065 0.304 1.703 1.179 0.914 RESID 179 (I): 6.048 -0.073 -0.475 2.932 2.176 0.351 RESID 180 (H): 3.691 -0.104 -1.382 1.300 -0.336 0.424 RESID 181 (R): 1.205 -0.908 0.281 2.886 1.908 0.268 RESID 182 (S): -1.755 -0.059 0.239 0.497 0.891 0.410 RESID 183 (L): 0.801 0.045 -0.982 2.009 2.461 -0.067 RESID 184 (M): -1.469 -0.160 -1.200 -0.385 0.411 -0.602 RESID 185 (V): 0.599 -0.186 0.747 2.094 1.977 -0.064 RESID 186 (D): -2.720 -0.094 0.882 1.972 1.527 0.055 RESID 187 (H): 1.531 0.333 2.369 1.391 1.453 -0.033 RESID 188 (V): -1.153 -0.138 -0.416 3.375 0.356 -1.390 RESID 189 (T): 5.996 -0.281 2.325 4.275 1.388 -0.091 RESID 190 (E): -2.264 0.048 1.255 2.254 2.061 -0.050 RESID 191 (V): 16.167 0.556 1.718 -1.444 1.304 -0.468 RESID 192 (S): -0.270 -0.289 1.328 4.046 ----- -0.216 RESID 193 (Q): -0.808 -0.204 -0.381 2.023 1.215 0.555 RESID 194 (W): -5.897 0.081 2.391 -0.248 4.532 -0.283 RESID 195 (M): 4.711 0.156 0.051 1.217 0.171 0.949 RESID 196 (V): -1.660 0.138 -0.334 -0.032 2.471 0.339 RESID 197 (G): 23.598 ----- -2.790 0.795 ----- -0.111 RESID 198 (V): -0.337 -0.191 -1.107 1.897 1.774 -0.429 RESID 199 (K): -1.586 -0.417 -0.036 1.490 1.286 -0.048 RESID 200 (R): -1.093 0.197 -1.261 -0.914 1.137 -0.626 RESID 201 (L): -0.640 0.056 -0.815 1.425 1.911 0.117 RESID 202 (I): -1.393 -0.195 -1.035 3.402 2.652 0.484 RESID 203 (A): -1.990 -0.140 1.037 1.158 1.530 -1.007 RESID 204 (E): 1.634 -0.116 0.547 1.718 1.978 0.522 RESID 205 (K): 1.480 0.209 -0.402 0.879 0.091 0.719 RESID 206 (R): 1.465 -1.830 0.483 0.985 1.498 0.330 RESID 207 (S): 1.120 -0.246 -0.121 1.769 1.599 0.039 RESID 208 (L): -0.379 -0.328 -0.266 0.814 1.291 -0.109 RESID 209 (F): -0.294 0.060 -0.332 1.010 2.441 -0.470 RESID 210 (S): 2.770 -0.082 0.271 2.146 1.439 0.125 RESID 211 (E): -0.273 -0.270 0.831 3.378 3.417 0.673 RESID 212 (E): -1.809 -0.043 0.398 0.938 1.983 0.196 RESID 213 (A): 3.089 -0.304 1.235 3.199 2.038 -0.017 RESID 214 (A): 1.517 0.083 0.794 1.186 1.325 0.399 RESID 215 (N): 0.195 -0.158 0.418 2.348 2.195 0.167 RESID 216 (E): 0.890 -0.039 0.660 0.784 2.288 -0.083 RESID 217 (E): 0.138 -0.128 1.506 2.201 2.306 0.104 RESID 218 (K): -2.763 -0.332 2.184 2.032 1.260 -0.183 RESID 219 (S): 0.101 -0.230 0.901 1.536 1.261 -0.200 RESID 220 (A): 1.903 -0.165 2.848 2.321 0.664 0.635 RESID 221 (A): 2.141 -0.228 2.180 1.733 1.219 -0.219 RESID 222 (T): -2.231 -0.493 1.178 0.360 0.661 -1.439 RESID 223 (A): 2.376 -0.795 1.304 1.534 1.067 0.530 RESID 224 (E): -1.191 0.006 -0.664 -0.881 1.878 -0.502 RESID 225 (K): 4.321 -0.180 -0.125 1.608 1.433 0.166 RESID 226 (N): 7.039 -0.471 5.295 3.678 2.555 -0.188 RESID 228 (T): ----- 0.370 -0.371 -1.600 1.913 ----- RESID 229 (I): 3.638 0.036 3.685 1.965 0.288 0.724 RESID 230 (P): ----- -0.066 0.814 1.966 1.228 ----- RESID 231 (G): 5.364 ----- -1.309 1.977 ----- 0.810 RESID 232 (F): 2.099 0.435 0.369 -0.486 3.196 0.087 RESID 233 (Q): 1.668 ----- -0.381 1.607 2.469 -0.104 RESID 234 (Q): -2.455 0.022 -0.369 0.522 2.462 0.010 RESID 235 (A): 3.599 -0.102 0.123 1.944 1.380 0.250 DATA CS_STAT_INFO N RMS: 4.185 ppm Count: 122 Average Difference: -0.866 +/- 4.112 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 132 Average Difference: 0.094 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.367 ppm Count: 128 Average Difference: -0.449 +/- 1.296 ppm DATA CS_STAT_INFO CA RMS: 2.147 ppm Count: 128 Average Difference: -1.740 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.714 ppm Count: 122 Average Difference: -1.390 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 122 Average Difference: -0.129 +/- 0.570 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.724 -0.245 RESID 107 (S): C 174.351 174.351 174.146 0.205 RESID 107 (S): CA 59.866 59.866 57.994 1.872 RESID 107 (S): CB 65.266 65.266 64.765 0.501 RESID 108 (E): N 122.541 122.541 120.052 2.489 RESID 108 (E): HA 4.347 4.347 4.469 -0.122 RESID 108 (E): C 175.869 175.869 174.629 1.240 RESID 108 (E): CA 57.652 57.652 57.023 0.629 RESID 108 (E): CB 31.700 31.700 31.186 0.514 RESID 108 (E): H 8.574 8.574 7.754 0.820 RESID 109 (A): N 125.664 125.664 129.534 -3.870 RESID 109 (A): HA 4.368 4.368 4.784 -0.416 RESID 109 (A): C 177.197 177.197 176.667 0.530 RESID 109 (A): CA 53.810 53.810 51.612 2.198 RESID 109 (A): CB 20.751 20.751 20.373 0.377 RESID 109 (A): H 8.410 8.410 8.492 -0.082 RESID 110 (V): N 120.724 120.724 118.499 2.225 RESID 110 (V): HA 4.335 4.335 4.299 0.036 RESID 110 (V): C 176.849 176.849 176.872 -0.023 RESID 110 (V): CA 62.790 62.790 61.828 0.962 RESID 110 (V): CB 34.768 34.768 32.944 1.824 RESID 110 (V): H 8.473 8.473 8.443 0.030 RESID 111 (M): N 125.208 125.208 125.818 -0.610 RESID 111 (M): HA 2.226 2.226 3.496 -1.270 RESID 111 (M): C 178.030 178.030 177.020 1.010 RESID 111 (M): CA 60.974 60.974 57.638 3.336 RESID 111 (M): CB 34.197 34.197 31.657 2.540 RESID 111 (M): H 8.509 8.509 8.761 -0.252 RESID 112 (E): N 118.056 118.056 119.339 -1.283 RESID 112 (E): HA 3.732 3.732 3.959 -0.227 RESID 112 (E): C 177.388 177.388 178.042 -0.654 RESID 112 (E): CA 62.098 62.098 58.968 3.130 RESID 112 (E): CB 30.496 30.496 29.064 1.433 RESID 112 (E): H 9.397 9.397 8.481 0.916 RESID 113 (D): N 117.095 117.095 119.821 -2.726 RESID 113 (D): HA 4.385 4.385 4.386 -0.001 RESID 113 (D): C 176.742 176.742 177.804 -1.062 RESID 113 (D): CA 57.619 57.619 56.765 0.854 RESID 113 (D): CB 42.069 42.069 40.998 1.071 RESID 113 (D): H 7.231 7.231 7.831 -0.600 RESID 114 (V): N 118.549 118.549 118.545 0.004 RESID 114 (V): HA 3.963 3.963 3.818 0.145 RESID 114 (V): C 175.643 175.643 177.008 -1.365 RESID 114 (V): CA 65.371 65.371 64.625 0.746 RESID 114 (V): CB 33.922 33.922 32.153 1.769 RESID 114 (V): H 7.214 7.214 7.328 -0.114 RESID 115 (L): N 117.461 117.461 118.869 -1.408 RESID 115 (L): HA 3.890 3.890 4.036 -0.146 RESID 115 (L): C 178.973 178.973 178.395 0.578 RESID 115 (L): CA 57.497 57.497 57.080 0.417 RESID 115 (L): CB 42.311 42.311 41.653 0.658 RESID 115 (L): H 8.019 8.019 7.031 0.988 RESID 116 (R): N 117.365 117.365 119.569 -2.204 RESID 116 (R): HA 4.292 4.292 4.169 0.123 RESID 116 (R): C 176.509 176.509 175.941 0.568 RESID 116 (R): CA 62.423 62.423 60.327 2.096 RESID 116 (R): CB 28.327 28.327 28.010 0.317 RESID 116 (R): H 7.882 7.882 7.501 0.381 RESID 117 (P): HA 4.434 4.434 4.497 -0.063 RESID 117 (P): C 180.558 180.558 177.185 3.373 RESID 117 (P): CA 66.904 66.904 63.712 3.192 RESID 117 (P): CB 32.861 32.861 31.523 1.337 RESID 118 (L): N 117.046 117.046 120.398 -3.352 RESID 118 (L): HA 4.060 4.060 4.025 0.035 RESID 118 (L): C 177.453 177.453 178.054 -0.601 RESID 118 (L): CA 59.318 59.318 57.788 1.530 RESID 118 (L): CB 42.719 42.719 41.526 1.193 RESID 118 (L): H 6.990 6.990 7.494 -0.504 RESID 119 (E): N 119.211 119.211 116.053 3.158 RESID 119 (E): HA 3.789 3.789 3.937 -0.148 RESID 119 (E): C 180.390 180.390 178.766 1.624 RESID 119 (E): CA 60.926 60.926 58.774 2.152 RESID 119 (E): CB 30.835 30.835 28.684 2.151 RESID 119 (E): H 8.451 8.451 8.009 0.442 RESID 120 (Q): N 119.767 119.767 120.402 -0.635 RESID 120 (Q): HA 3.981 3.981 4.437 -0.456 RESID 120 (Q): C 177.214 177.214 177.045 0.169 RESID 120 (Q): CA 59.674 59.674 58.074 1.601 RESID 120 (Q): CB 29.900 29.900 28.958 0.942 RESID 120 (Q): H 8.579 8.579 7.783 0.796 RESID 121 (A): N 121.251 121.251 121.306 -0.055 RESID 121 (A): HA 4.302 4.302 4.278 0.024 RESID 121 (A): C 179.006 179.006 178.994 0.012 RESID 121 (A): CA 56.106 56.106 54.444 1.662 RESID 121 (A): CB 18.796 18.796 18.997 -0.201 RESID 121 (A): H 7.896 7.896 7.652 0.244 RESID 122 (L): N 118.681 118.681 119.450 -0.769 RESID 122 (L): HA 4.023 4.023 4.136 -0.113 RESID 122 (L): C 178.678 178.678 178.513 0.165 RESID 122 (L): CA 59.430 59.430 57.175 2.255 RESID 122 (L): CB 42.169 42.169 41.870 0.299 RESID 122 (L): H 7.949 7.949 8.122 -0.173 RESID 123 (E): N 119.947 119.947 118.990 0.957 RESID 123 (E): HA 3.991 3.991 3.951 0.040 RESID 123 (E): C 179.753 179.753 177.414 2.339 RESID 123 (E): CA 60.882 60.882 59.235 1.647 RESID 123 (E): CB 29.848 29.848 29.030 0.818 RESID 123 (E): H 7.969 7.969 8.098 -0.129 RESID 124 (D): N 118.471 118.471 118.869 -0.398 RESID 124 (D): HA 4.354 4.354 4.663 -0.309 RESID 124 (D): C 177.642 177.642 178.311 -0.669 RESID 124 (D): CA 58.225 58.225 56.059 2.166 RESID 124 (D): CB 42.086 42.086 41.480 0.606 RESID 124 (D): H 8.294 8.294 7.682 0.612 RESID 125 (C): N 115.072 115.072 117.804 -2.732 RESID 125 (C): HA 4.285 4.285 4.272 0.013 RESID 125 (C): C 176.051 176.051 175.958 0.093 RESID 125 (C): CA 63.028 63.028 61.495 1.533 RESID 125 (C): CB 28.398 28.398 27.521 0.877 RESID 125 (C): H 7.616 7.616 7.726 -0.110 RESID 126 (R): N 122.228 122.228 119.807 2.421 RESID 126 (R): HA 4.186 4.186 4.150 0.036 RESID 126 (R): C 177.484 177.484 176.343 1.141 RESID 126 (R): CA 60.709 60.709 56.810 3.899 RESID 126 (R): CB 30.886 30.886 30.486 0.400 RESID 126 (R): H 7.728 7.728 7.923 -0.195 RESID 127 (G): N 110.838 110.838 105.236 5.602 RESID 127 (G): C 173.625 173.625 173.274 0.351 RESID 127 (G): CA 46.604 46.604 44.706 1.897 RESID 127 (G): H 8.899 8.899 7.490 1.409 RESID 128 (H): N 118.865 118.865 123.442 -4.577 RESID 128 (H): HA 4.622 4.622 4.347 0.275 RESID 128 (H): C 174.621 174.621 176.031 -1.410 RESID 128 (H): CA 58.533 58.533 57.139 1.394 RESID 128 (H): CB 32.277 32.277 29.523 2.754 RESID 128 (H): H 7.950 7.950 8.639 -0.689 RESID 129 (T): N 120.772 120.772 120.670 0.102 RESID 129 (T): HA 4.070 4.070 4.181 -0.111 RESID 129 (T): C 173.494 173.494 175.533 -2.039 RESID 129 (T): CA 64.464 64.464 63.807 0.657 RESID 129 (T): CB 70.755 70.755 69.236 1.519 RESID 129 (T): H 8.298 8.298 8.304 -0.006 RESID 130 (R): N 126.026 126.026 122.026 4.000 RESID 130 (R): HA 4.143 4.143 4.239 -0.096 RESID 130 (R): C 178.098 178.098 176.325 1.773 RESID 130 (R): CA 58.467 58.467 57.631 0.836 RESID 130 (R): CB 32.071 32.071 30.974 1.097 RESID 130 (R): H 8.682 8.682 8.367 0.315 RESID 131 (K): HA 3.850 3.850 3.693 0.157 RESID 131 (K): C 177.640 177.640 177.495 0.145 RESID 131 (K): CA 62.341 62.341 56.910 5.431 RESID 131 (K): CB 34.132 34.132 33.249 0.883 RESID 132 (Q): N 115.737 115.737 119.450 -3.713 RESID 132 (Q): HA 4.087 4.087 4.180 -0.093 RESID 132 (Q): C 178.892 178.892 177.715 1.177 RESID 132 (Q): CA 60.988 60.988 57.926 3.062 RESID 132 (Q): CB 29.818 29.818 28.345 1.473 RESID 132 (Q): H 9.043 9.043 8.273 0.770 RESID 133 (V): N 119.048 119.048 121.422 -2.374 RESID 133 (V): HA 3.836 3.836 3.526 0.310 RESID 133 (V): C 178.466 178.466 177.743 0.723 RESID 133 (V): CA 66.668 66.668 66.051 0.617 RESID 133 (V): CB 33.027 33.027 31.414 1.613 RESID 133 (V): H 6.906 6.906 7.901 -0.995 RESID 134 (C): N 118.609 118.609 116.164 2.445 RESID 134 (C): HA 3.921 3.921 4.001 -0.080 RESID 134 (C): C 176.533 176.533 176.172 0.361 RESID 134 (C): CA 65.595 65.595 62.547 3.048 RESID 134 (C): CB 27.855 27.855 27.108 0.747 RESID 134 (C): H 7.766 7.766 8.251 -0.485 RESID 135 (D): N 119.650 119.650 122.510 -2.860 RESID 135 (D): HA 4.356 4.356 4.322 0.034 RESID 135 (D): C 178.622 178.622 177.977 0.645 RESID 135 (D): CA 58.458 58.458 57.431 1.027 RESID 135 (D): CB 41.014 41.014 40.941 0.073 RESID 135 (D): H 8.955 8.955 8.098 0.857 RESID 136 (D): N 121.599 121.599 119.802 1.797 RESID 136 (D): HA 4.483 4.483 4.438 0.045 RESID 136 (D): C 178.367 178.367 178.916 -0.549 RESID 136 (D): CA 59.253 59.253 56.990 2.263 RESID 136 (D): CB 43.268 43.268 40.899 2.369 RESID 136 (D): H 7.593 7.593 8.512 -0.919 RESID 137 (I): N 118.951 118.951 119.900 -0.949 RESID 137 (I): HA 3.475 3.475 3.752 -0.277 RESID 137 (I): C 178.280 178.280 177.928 0.352 RESID 137 (I): CA 68.576 68.576 64.854 3.722 RESID 137 (I): CB 39.050 39.050 38.081 0.969 RESID 137 (I): H 8.427 8.427 7.704 0.723 RESID 138 (S): N 114.230 114.230 115.994 -1.764 RESID 138 (S): HA 4.039 4.039 4.155 -0.116 RESID 138 (S): C 177.587 177.587 176.921 0.666 RESID 138 (S): CA 63.972 63.972 61.754 2.218 RESID 138 (S): CB 67.648 67.648 63.285 4.363 RESID 138 (S): H 8.703 8.703 8.616 0.087 RESID 139 (R): N 120.733 120.733 120.337 0.396 RESID 139 (R): HA 4.165 4.165 4.057 0.108 RESID 139 (R): C 179.544 179.544 178.221 1.323 RESID 139 (R): CA 60.826 60.826 59.058 1.768 RESID 139 (R): CB 31.689 31.689 29.734 1.955 RESID 139 (R): H 7.910 7.910 8.609 -0.699 RESID 140 (R): N 119.560 119.560 120.598 -1.038 RESID 140 (R): HA 4.279 4.279 4.261 0.018 RESID 140 (R): C 178.626 178.626 178.260 0.366 RESID 140 (R): CA 60.440 60.440 58.508 1.932 RESID 140 (R): CB 31.195 31.195 30.419 0.776 RESID 140 (R): H 8.158 8.158 7.498 0.660 RESID 141 (L): N 119.240 119.240 121.028 -1.788 RESID 141 (L): HA 4.029 4.029 4.079 -0.050 RESID 141 (L): C 179.120 179.120 178.234 0.886 RESID 141 (L): CA 58.958 58.958 57.904 1.054 RESID 141 (L): CB 41.783 41.783 41.159 0.624 RESID 141 (L): H 8.920 8.920 8.251 0.669 RESID 142 (A): N 121.973 121.973 121.673 0.300 RESID 142 (A): HA 4.190 4.190 3.968 0.222 RESID 142 (A): C 180.545 180.545 179.642 0.903 RESID 142 (A): CA 56.403 56.403 54.987 1.416 RESID 142 (A): CB 18.985 18.985 18.084 0.901 RESID 142 (A): H 7.927 7.927 7.785 0.142 RESID 143 (L): N 120.856 120.856 120.254 0.602 RESID 143 (L): HA 3.970 3.970 4.179 -0.209 RESID 143 (L): C 178.453 178.453 178.793 -0.340 RESID 143 (L): CA 59.113 59.113 57.194 1.919 RESID 143 (L): CB 43.463 43.463 41.991 1.472 RESID 143 (L): H 7.592 7.592 7.436 0.156 RESID 144 (L): N 122.265 122.265 118.792 3.473 RESID 144 (L): HA 3.045 3.045 2.929 0.116 RESID 144 (L): C 177.353 177.353 178.483 -1.130 RESID 144 (L): CA 59.832 59.832 57.519 2.313 RESID 144 (L): CB 41.243 41.243 41.461 -0.218 RESID 144 (L): H 7.753 7.753 7.367 0.386 RESID 145 (Q): N 118.220 118.220 117.504 0.716 RESID 145 (Q): HA 3.776 3.776 3.905 -0.129 RESID 145 (Q): C 177.136 177.136 178.867 -1.731 RESID 145 (Q): CA 61.019 61.019 58.353 2.666 RESID 145 (Q): CB 29.422 29.422 28.149 1.273 RESID 145 (Q): H 8.016 8.016 7.635 0.381 RESID 146 (E): N 119.018 119.018 118.285 0.733 RESID 146 (E): HA 4.002 4.002 4.018 -0.016 RESID 146 (E): C 180.779 180.779 178.847 1.932 RESID 146 (E): CA 60.849 60.849 59.074 1.775 RESID 146 (E): CB 31.421 31.421 28.846 2.575 RESID 146 (E): H 8.170 8.170 7.936 0.234 RESID 147 (Q): N 120.239 120.239 119.449 0.790 RESID 147 (Q): HA 3.983 3.983 4.219 -0.236 RESID 147 (Q): C 177.859 177.859 178.056 -0.197 RESID 147 (Q): CA 60.919 60.919 58.306 2.613 RESID 147 (Q): CB 29.849 29.849 28.557 1.292 RESID 147 (Q): H 8.608 8.608 7.650 0.958 RESID 148 (W): N 121.895 121.895 121.603 0.292 RESID 148 (W): HA 3.992 3.992 4.370 -0.378 RESID 148 (W): C 181.352 181.352 177.638 3.714 RESID 148 (W): CA 61.600 61.600 60.381 1.219 RESID 148 (W): CB 29.397 29.397 29.582 -0.185 RESID 148 (W): H 8.881 8.881 8.297 0.584 RESID 149 (A): N 123.550 123.550 119.965 3.585 RESID 149 (A): HA 4.339 4.339 4.492 -0.153 RESID 149 (A): C 179.414 179.414 178.772 0.642 RESID 149 (A): CA 56.420 56.420 54.260 2.160 RESID 149 (A): CB 19.553 19.553 18.667 0.886 RESID 149 (A): H 9.342 9.342 8.069 1.273 RESID 150 (G): N 128.876 128.876 106.468 22.408 RESID 150 (G): C 174.719 174.719 176.170 -1.451 RESID 150 (G): CA 46.410 46.410 45.500 0.910 RESID 150 (G): H 7.961 7.961 7.670 0.291 RESID 151 (G): N 107.927 107.927 107.865 0.062 RESID 151 (G): C 175.708 175.708 174.367 1.341 RESID 151 (G): CA 48.024 48.024 44.761 3.263 RESID 151 (G): H 7.792 7.792 7.961 -0.169 RESID 152 (K): N 116.887 116.887 117.306 -0.419 RESID 152 (K): HA 4.340 4.340 3.808 0.532 RESID 152 (K): C 176.210 176.210 176.222 -0.012 RESID 152 (K): CA 57.042 57.042 56.467 0.575 RESID 152 (K): CB 34.144 34.144 29.302 4.842 RESID 152 (K): H 8.222 8.222 8.182 0.040 RESID 153 (L): N 119.060 119.060 119.625 -0.565 RESID 153 (L): HA 4.848 4.848 4.203 0.645 RESID 153 (L): C 176.180 176.180 178.083 -1.903 RESID 153 (L): CA 54.428 54.428 55.809 -1.381 RESID 153 (L): CB 44.858 44.858 42.343 2.515 RESID 153 (L): H 8.009 8.009 7.622 0.387 RESID 154 (S): N 121.240 121.240 115.436 5.804 RESID 154 (S): HA 4.287 4.287 4.393 -0.106 RESID 154 (S): C 174.777 174.777 176.524 -1.747 RESID 154 (S): CA 59.173 59.173 58.642 0.531 RESID 154 (S): CB 66.026 66.026 64.309 1.717 RESID 154 (S): H 9.663 9.663 8.669 0.994 RESID 155 (I): N 120.889 120.889 122.839 -1.950 RESID 155 (I): HA 3.650 3.650 3.725 -0.075 RESID 155 (I): C 174.817 174.817 175.985 -1.168 RESID 155 (I): CA 68.001 68.001 66.243 1.758 RESID 155 (I): CB 37.115 37.115 35.748 1.367 RESID 155 (I): H 8.744 8.744 8.656 0.088 RESID 156 (P): HA 4.222 4.222 3.983 0.239 RESID 156 (P): C 179.249 179.249 178.588 0.661 RESID 156 (P): CA 67.321 67.321 66.446 0.875 RESID 156 (P): CB 32.698 32.698 30.895 1.803 RESID 157 (V): N 116.081 116.081 116.441 -0.360 RESID 157 (V): HA 3.246 3.246 3.428 -0.182 RESID 157 (V): C 177.458 177.458 177.733 -0.275 RESID 157 (V): CA 67.830 67.830 66.548 1.282 RESID 157 (V): CB 32.736 32.736 31.230 1.506 RESID 157 (V): H 6.543 6.543 7.419 -0.876 RESID 158 (K): N 119.683 119.683 119.181 0.502 RESID 158 (K): HA 3.346 3.346 3.728 -0.382 RESID 158 (K): C 179.120 179.120 179.151 -0.031 RESID 158 (K): CA 62.091 62.091 59.195 2.896 RESID 158 (K): CB 33.906 33.906 31.585 2.321 RESID 158 (K): H 7.678 7.678 7.575 0.103 RESID 159 (K): N 117.028 117.028 120.584 -3.556 RESID 159 (K): HA 3.994 3.994 4.023 -0.029 RESID 159 (K): C 180.318 180.318 179.193 1.125 RESID 159 (K): CA 61.186 61.186 59.578 1.608 RESID 159 (K): CB 34.228 34.228 32.433 1.795 RESID 159 (K): H 8.481 8.481 7.973 0.508 RESID 160 (R): N 118.837 118.837 119.105 -0.268 RESID 160 (R): HA 4.111 4.111 4.035 0.076 RESID 160 (R): C 178.789 178.789 178.953 -0.164 RESID 160 (R): CA 60.886 60.886 58.330 2.556 RESID 160 (R): CB 31.761 31.761 29.791 1.970 RESID 160 (R): H 8.112 8.112 8.413 -0.301 RESID 161 (M): N 118.107 118.107 118.771 -0.664 RESID 161 (M): HA 4.886 4.886 4.328 0.558 RESID 161 (M): C 178.599 178.599 177.599 1.000 RESID 161 (M): CA 56.947 56.947 58.030 -1.083 RESID 161 (M): CB 30.642 30.642 32.115 -1.473 RESID 161 (M): H 8.642 8.642 8.382 0.260 RESID 162 (A): N 122.349 122.349 122.265 0.084 RESID 162 (A): HA 4.182 4.182 4.160 0.022 RESID 162 (A): C 180.324 180.324 179.576 0.748 RESID 162 (A): CA 56.796 56.796 54.796 2.000 RESID 162 (A): CB 18.756 18.756 18.187 0.569 RESID 162 (A): H 8.058 8.058 7.459 0.599 RESID 163 (L): N 119.486 119.486 118.536 0.950 RESID 163 (L): HA 4.197 4.197 4.104 0.093 RESID 163 (L): C 178.571 178.571 178.717 -0.146 RESID 163 (L): CA 59.049 59.049 57.772 1.277 RESID 163 (L): CB 42.902 42.902 41.610 1.292 RESID 163 (L): H 7.491 7.491 7.599 -0.108 RESID 164 (L): N 122.488 122.488 120.515 1.973 RESID 164 (L): HA 3.829 3.829 4.012 -0.183 RESID 164 (L): C 179.708 179.708 178.323 1.385 RESID 164 (L): CA 62.588 62.588 57.835 4.753 RESID 164 (L): CB 43.391 43.391 41.969 1.422 RESID 164 (L): H 8.752 8.752 7.638 1.114 RESID 165 (V): N 115.510 115.510 118.301 -2.791 RESID 165 (V): HA 3.746 3.746 3.539 0.207 RESID 165 (V): C 178.030 178.030 177.790 0.240 RESID 165 (V): CA 68.299 68.299 66.232 2.067 RESID 165 (V): CB 32.984 32.984 31.628 1.356 RESID 165 (V): H 8.359 8.359 7.722 0.637 RESID 166 (Q): N 123.522 123.522 116.770 6.752 RESID 166 (Q): HA 4.123 4.123 4.121 0.002 RESID 166 (Q): C 179.298 179.298 178.232 1.066 RESID 166 (Q): CA 60.447 60.447 58.397 2.050 RESID 166 (Q): CB 29.702 29.702 28.298 1.404 RESID 166 (Q): H 7.814 7.814 7.665 0.149 RESID 167 (E): N 119.540 119.540 119.558 -0.018 RESID 167 (E): HA 4.568 4.568 4.173 0.395 RESID 167 (E): C 179.546 179.546 178.669 0.877 RESID 167 (E): CA 59.592 59.592 57.942 1.650 RESID 167 (E): CB 29.745 29.745 29.130 0.615 RESID 167 (E): H 8.235 8.235 7.604 0.631 RESID 168 (L): N 120.668 120.668 120.098 0.570 RESID 168 (L): HA 3.742 3.742 4.140 -0.398 RESID 168 (L): C 180.824 180.824 177.441 3.383 RESID 168 (L): CA 59.810 59.810 56.493 3.317 RESID 168 (L): CB 44.339 44.339 41.982 2.357 RESID 168 (L): H 8.606 8.606 8.131 0.475 RESID 169 (S): N 116.809 116.809 113.003 3.806 RESID 169 (S): HA 4.171 4.171 4.364 -0.193 RESID 169 (S): C 174.826 174.826 174.372 0.454 RESID 169 (S): CA 62.924 62.924 59.477 3.447 RESID 169 (S): CB 64.451 64.451 63.625 0.826 RESID 169 (S): H 8.771 8.771 7.805 0.966 RESID 170 (S): N 114.550 114.550 115.424 -0.874 RESID 170 (S): HA 4.217 4.217 4.582 -0.365 RESID 170 (S): C 172.334 172.334 173.238 -0.904 RESID 170 (S): CA 59.713 59.713 56.916 2.797 RESID 170 (S): CB 64.736 64.736 64.704 0.032 RESID 170 (S): H 7.235 7.235 7.496 -0.261 RESID 171 (H): N 113.323 113.323 116.314 -2.991 RESID 171 (H): HA 2.083 2.083 3.538 -1.455 RESID 171 (H): C 173.019 173.019 173.657 -0.638 RESID 171 (H): CA 56.195 56.195 54.592 1.603 RESID 171 (H): CB 27.171 27.171 27.506 -0.335 RESID 171 (H): H 7.478 7.478 8.522 -1.044 RESID 172 (R): N 120.421 120.421 122.430 -2.009 RESID 172 (R): HA 4.190 4.190 4.135 0.055 RESID 172 (R): C 176.406 176.406 175.493 0.913 RESID 172 (R): CA 56.224 56.224 53.946 2.279 RESID 172 (R): CB 28.760 28.760 28.151 0.609 RESID 172 (R): H 7.778 7.778 7.249 0.529 RESID 173 (W): N 119.398 119.398 121.685 -2.287 RESID 173 (W): HA 4.077 4.077 4.403 -0.326 RESID 173 (W): C 178.610 178.610 177.793 0.817 RESID 173 (W): CA 59.805 59.805 59.911 -0.106 RESID 173 (W): CB 31.826 31.826 29.452 2.374 RESID 173 (W): H 6.458 6.458 7.418 -0.960 RESID 174 (D): N 116.076 116.076 120.088 -4.012 RESID 174 (D): HA 4.395 4.395 4.437 -0.042 RESID 174 (D): C 178.097 178.097 178.071 0.026 RESID 174 (D): CA 58.603 58.603 57.617 0.986 RESID 174 (D): CB 41.348 41.348 40.579 0.769 RESID 174 (D): H 8.632 8.632 8.584 0.048 RESID 175 (A): N 123.837 123.837 120.822 3.015 RESID 175 (A): HA 4.225 4.225 4.318 -0.093 RESID 175 (A): C 181.054 181.054 179.142 1.912 RESID 175 (A): CA 56.230 56.230 54.208 2.022 RESID 175 (A): CB 19.422 19.422 18.202 1.220 RESID 175 (A): H 7.813 7.813 8.164 -0.351 RESID 176 (A): N 120.251 120.251 120.282 -0.031 RESID 176 (A): HA 4.084 4.084 4.070 0.014 RESID 176 (A): C 179.002 179.002 178.234 0.768 RESID 176 (A): CA 56.892 56.892 54.839 2.053 RESID 176 (A): CB 19.135 19.135 18.832 0.303 RESID 176 (A): H 8.160 8.160 7.619 0.541 RESID 177 (D): N 118.563 118.563 117.087 1.476 RESID 177 (D): HA 4.623 4.623 4.690 -0.067 RESID 177 (D): C 178.875 178.875 178.563 0.312 RESID 177 (D): CA 58.921 58.921 56.691 2.230 RESID 177 (D): CB 43.043 43.043 41.570 1.473 RESID 177 (D): H 8.698 8.698 8.065 0.633 RESID 178 (D): N 119.854 119.854 121.707 -1.853 RESID 178 (D): HA 4.361 4.361 4.464 -0.103 RESID 178 (D): C 179.303 179.303 178.505 0.798 RESID 178 (D): CA 59.077 59.077 57.376 1.701 RESID 178 (D): CB 42.178 42.178 40.847 1.331 RESID 178 (D): H 8.549 8.549 7.601 0.948 RESID 179 (I): N 121.160 121.160 116.598 4.562 RESID 179 (I): HA 3.811 3.811 3.795 0.016 RESID 179 (I): C 176.483 176.483 177.245 -0.762 RESID 179 (I): CA 66.453 66.453 63.891 2.562 RESID 179 (I): CB 39.172 39.172 36.874 2.298 RESID 179 (I): H 7.785 7.785 7.680 0.105 RESID 180 (H): N 123.662 123.662 119.262 4.400 RESID 180 (H): HA 4.296 4.296 4.329 -0.033 RESID 180 (H): C 176.309 176.309 177.353 -1.044 RESID 180 (H): CA 61.684 61.684 59.973 1.711 RESID 180 (H): CB 29.366 29.366 29.790 -0.424 RESID 180 (H): H 8.159 8.159 7.659 0.500 RESID 181 (R): N 120.178 120.178 118.565 1.613 RESID 181 (R): HA 3.278 3.278 4.066 -0.788 RESID 181 (R): C 179.106 179.106 178.327 0.779 RESID 181 (R): CA 61.203 61.203 59.540 1.663 RESID 181 (R): CB 31.293 31.293 29.457 1.835 RESID 181 (R): H 8.069 8.069 8.364 -0.295 RESID 182 (S): N 114.683 114.683 114.581 0.102 RESID 182 (S): HA 4.251 4.251 4.409 -0.158 RESID 182 (S): C 176.845 176.845 176.053 0.792 RESID 182 (S): CA 62.484 62.484 60.386 2.098 RESID 182 (S): CB 64.001 64.001 63.239 0.762 RESID 182 (S): H 7.932 7.932 7.550 0.382 RESID 183 (L): N 123.930 123.930 123.068 0.862 RESID 183 (L): HA 4.134 4.134 4.191 -0.057 RESID 183 (L): C 178.157 178.157 179.162 -1.005 RESID 183 (L): CA 59.734 59.734 57.990 1.744 RESID 183 (L): CB 44.324 44.324 41.883 2.441 RESID 183 (L): H 8.018 8.018 7.387 0.631 RESID 184 (M): N 115.741 115.741 117.378 -1.637 RESID 184 (M): HA 4.062 4.062 4.170 -0.108 RESID 184 (M): C 176.846 176.846 177.639 -0.793 RESID 184 (M): CA 57.300 57.300 59.210 -1.910 RESID 184 (M): CB 32.309 32.309 32.779 -0.471 RESID 184 (M): H 7.595 7.595 8.334 -0.739 RESID 185 (V): N 116.853 116.853 116.511 0.342 RESID 185 (V): HA 3.841 3.841 4.019 -0.178 RESID 185 (V): C 178.329 178.329 177.275 1.054 RESID 185 (V): CA 66.402 66.402 64.517 1.885 RESID 185 (V): CB 33.923 33.923 32.196 1.727 RESID 185 (V): H 7.394 7.394 7.463 -0.069 RESID 186 (D): N 117.411 117.411 119.563 -2.152 RESID 186 (D): HA 4.424 4.424 4.559 -0.135 RESID 186 (D): C 177.211 177.211 176.691 0.520 RESID 186 (D): CA 57.537 57.537 56.584 0.953 RESID 186 (D): CB 43.841 43.841 42.115 1.726 RESID 186 (D): H 8.087 8.087 8.095 -0.008 RESID 187 (H): N 117.650 117.650 117.843 -0.193 RESID 187 (H): HA 5.043 5.043 4.877 0.166 RESID 187 (H): C 176.373 176.373 174.663 1.710 RESID 187 (H): CA 56.476 56.476 54.658 1.818 RESID 187 (H): CB 31.746 31.746 30.562 1.183 RESID 187 (H): H 8.053 8.053 8.015 0.038 RESID 188 (V): N 120.582 120.582 120.959 -0.377 RESID 188 (V): HA 3.841 3.841 3.922 -0.081 RESID 188 (V): C 176.611 176.611 176.845 -0.234 RESID 188 (V): CA 67.293 67.293 64.639 2.654 RESID 188 (V): CB 32.759 32.759 31.817 0.942 RESID 188 (V): H 7.223 7.223 8.159 -0.936 RESID 189 (T): N 113.382 113.382 114.467 -1.085 RESID 189 (T): HA 4.160 4.160 4.181 -0.021 RESID 189 (T): C 176.737 176.737 174.811 1.926 RESID 189 (T): CA 66.508 66.508 65.237 1.271 RESID 189 (T): CB 69.823 69.823 68.773 1.050 RESID 189 (T): H 7.942 7.942 8.284 -0.342 RESID 190 (E): N 119.757 119.757 120.488 -0.731 RESID 190 (E): HA 4.505 4.505 4.412 0.093 RESID 190 (E): C 178.280 178.280 177.430 0.850 RESID 190 (E): CA 59.759 59.759 58.440 1.319 RESID 190 (E): CB 33.698 33.698 31.482 2.216 RESID 190 (E): H 7.844 7.844 7.593 0.251 RESID 191 (V): N 130.934 130.934 113.225 17.709 RESID 191 (V): HA 4.102 4.102 2.926 1.176 RESID 191 (V): C 177.623 177.623 176.118 1.505 RESID 191 (V): CA 60.981 60.981 61.066 -0.085 RESID 191 (V): CB 33.643 33.643 32.121 1.522 RESID 191 (V): H 7.251 7.251 7.600 -0.349 RESID 192 (S): N 116.247 116.247 116.744 -0.497 RESID 192 (S): HA 3.912 3.912 3.998 -0.086 RESID 192 (S): C 176.209 176.209 175.704 0.505 RESID 192 (S): CA 64.177 64.177 61.297 2.880 RESID 192 (S): H 7.732 7.732 7.987 -0.255 RESID 193 (Q): N 118.123 118.123 120.000 -1.877 RESID 193 (Q): HA 4.218 4.218 4.223 -0.005 RESID 193 (Q): C 176.668 176.668 176.903 -0.235 RESID 193 (Q): CA 60.004 60.004 57.646 2.358 RESID 193 (Q): CB 30.771 30.771 29.166 1.605 RESID 193 (Q): H 8.595 8.595 8.263 0.332 RESID 194 (W): N 111.239 111.239 114.606 -3.367 RESID 194 (W): HA 5.083 5.083 4.946 0.137 RESID 194 (W): C 179.192 179.192 177.380 1.812 RESID 194 (W): CA 56.589 56.589 56.367 0.222 RESID 194 (W): CB 33.542 33.542 30.413 3.129 RESID 194 (W): H 6.891 6.891 7.201 -0.310 RESID 195 (M): N 125.135 125.135 120.102 5.033 RESID 195 (M): HA 4.435 4.435 4.223 0.212 RESID 195 (M): C 177.344 177.344 177.594 -0.250 RESID 195 (M): CA 59.666 59.666 59.450 0.216 RESID 195 (M): CB 31.535 31.535 31.961 -0.426 RESID 195 (M): H 8.255 8.255 7.911 0.344 RESID 196 (V): N 117.564 117.564 119.135 -1.571 RESID 196 (V): HA 3.845 3.845 3.802 0.043 RESID 196 (V): C 177.994 177.994 177.429 0.565 RESID 196 (V): CA 66.868 66.868 65.564 1.304 RESID 196 (V): CB 33.021 33.021 31.659 1.362 RESID 196 (V): H 8.116 8.116 8.035 0.081 RESID 197 (G): N 131.356 131.356 107.092 24.264 RESID 197 (G): C 173.921 173.921 176.060 -2.139 RESID 197 (G): CA 48.221 48.221 46.995 1.226 RESID 197 (G): H 7.731 7.731 7.675 0.056 RESID 198 (V): N 122.081 122.081 122.692 -0.611 RESID 198 (V): HA 3.575 3.575 3.686 -0.111 RESID 198 (V): C 176.638 176.638 177.531 -0.893 RESID 198 (V): CA 67.989 67.989 66.247 1.742 RESID 198 (V): CB 33.056 33.056 31.994 1.062 RESID 198 (V): H 7.215 7.215 7.852 -0.637 RESID 199 (K): N 119.054 119.054 118.222 0.832 RESID 199 (K): HA 3.401 3.401 4.066 -0.665 RESID 199 (K): C 178.762 178.762 178.256 0.506 RESID 199 (K): CA 61.034 61.034 58.736 2.298 RESID 199 (K): CB 33.437 33.437 31.702 1.735 RESID 199 (K): H 8.372 8.372 7.983 0.389 RESID 200 (R): N 117.982 117.982 121.261 -3.279 RESID 200 (R): HA 4.189 4.189 4.055 0.134 RESID 200 (R): C 177.288 177.288 178.318 -1.030 RESID 200 (R): CA 58.651 58.651 58.881 -0.230 RESID 200 (R): CB 31.182 31.182 29.421 1.761 RESID 200 (R): H 7.690 7.690 7.601 0.089 RESID 201 (L): N 120.496 120.496 118.735 1.761 RESID 201 (L): HA 3.970 3.970 3.961 0.009 RESID 201 (L): C 177.943 177.943 178.839 -0.896 RESID 201 (L): CA 59.517 59.517 57.858 1.659 RESID 201 (L): CB 43.866 43.866 41.755 2.111 RESID 201 (L): H 8.033 8.033 7.457 0.576 RESID 202 (I): N 117.561 117.561 118.351 -0.790 RESID 202 (I): HA 3.381 3.381 3.603 -0.222 RESID 202 (I): C 176.655 176.655 177.970 -1.315 RESID 202 (I): CA 67.813 67.813 62.530 5.283 RESID 202 (I): CB 40.107 40.107 36.234 3.873 RESID 202 (I): H 8.032 8.032 7.268 0.764 RESID 203 (A): N 119.489 119.489 121.793 -2.304 RESID 203 (A): HA 3.876 3.876 3.997 -0.121 RESID 203 (A): C 181.084 181.084 179.957 1.127 RESID 203 (A): CA 56.508 56.508 55.223 1.285 RESID 203 (A): CB 19.706 19.706 18.268 1.438 RESID 203 (A): H 7.226 7.226 8.167 -0.941 RESID 204 (E): N 118.609 118.609 117.426 1.183 RESID 204 (E): HA 3.971 3.971 4.133 -0.162 RESID 204 (E): C 179.562 179.562 179.077 0.485 RESID 204 (E): CA 59.757 59.757 58.202 1.555 RESID 204 (E): CB 31.102 31.102 29.170 1.932 RESID 204 (E): H 8.791 8.791 7.834 0.957 RESID 205 (K): N 121.131 121.131 119.529 1.602 RESID 205 (K): HA 3.808 3.808 3.815 -0.007 RESID 205 (K): C 178.200 178.200 178.647 -0.447 RESID 205 (K): CA 59.495 59.495 58.614 0.881 RESID 205 (K): CB 31.510 31.510 31.454 0.056 RESID 205 (K): H 8.476 8.476 7.440 1.036 RESID 206 (R): N 119.385 119.385 118.027 1.358 RESID 206 (R): HA 2.347 2.347 4.148 -1.801 RESID 206 (R): C 178.458 178.458 178.897 -0.439 RESID 206 (R): CA 60.100 60.100 58.867 1.234 RESID 206 (R): CB 31.317 31.317 29.097 2.220 RESID 206 (R): H 7.856 7.856 7.621 0.235 RESID 207 (S): N 113.946 113.946 114.621 -0.675 RESID 207 (S): HA 4.142 4.142 4.324 -0.182 RESID 207 (S): C 176.074 176.074 176.536 -0.462 RESID 207 (S): CA 62.047 62.047 60.193 1.854 RESID 207 (S): CB 64.679 64.679 62.495 2.184 RESID 207 (S): H 7.454 7.454 7.802 -0.348 RESID 208 (L): N 122.148 122.148 123.450 -1.302 RESID 208 (L): HA 3.798 3.798 4.005 -0.207 RESID 208 (L): C 177.749 177.749 178.046 -0.297 RESID 208 (L): CA 58.072 58.072 57.911 0.161 RESID 208 (L): CB 43.456 43.456 41.698 1.758 RESID 208 (L): H 7.551 7.551 7.415 0.136 RESID 209 (F): N 118.533 118.533 117.998 0.535 RESID 209 (F): HA 4.463 4.463 4.339 0.124 RESID 209 (F): C 176.401 176.401 177.805 -1.404 RESID 209 (F): CA 60.448 60.448 61.629 -1.181 RESID 209 (F): CB 41.175 41.175 38.474 2.700 RESID 209 (F): H 7.777 7.777 8.727 -0.950 RESID 210 (S): N 115.725 115.725 113.142 2.583 RESID 210 (S): HA 4.416 4.416 4.313 0.103 RESID 210 (S): C 175.089 175.089 175.151 -0.062 RESID 210 (S): CA 60.629 60.629 61.057 -0.428 RESID 210 (S): CB 65.265 65.265 62.554 2.711 RESID 210 (S): H 7.880 7.880 7.709 0.171 RESID 211 (E): N 122.913 122.913 119.604 3.309 RESID 211 (E): HA 4.246 4.246 4.191 0.055 RESID 211 (E): C 177.126 177.126 178.962 -1.836 RESID 211 (E): CA 58.603 58.603 57.940 0.664 RESID 211 (E): CB 31.587 31.587 29.815 1.772 RESID 211 (E): H 8.313 8.313 7.439 0.874 RESID 212 (E): N 120.869 120.869 119.679 1.190 RESID 212 (E): HA 4.237 4.237 4.205 0.032 RESID 212 (E): C 177.072 177.072 177.554 -0.482 RESID 212 (E): CA 58.682 58.682 58.601 0.081 RESID 212 (E): CB 31.542 31.542 29.221 2.321 RESID 212 (E): H 8.255 8.255 8.508 -0.253 RESID 213 (A): N 124.270 124.270 121.299 2.971 RESID 213 (A): HA 4.226 4.226 4.432 -0.206 RESID 213 (A): C 178.127 178.127 176.334 1.793 RESID 213 (A): CA 54.430 54.430 50.824 3.606 RESID 213 (A): CB 20.229 20.229 18.966 1.263 RESID 213 (A): H 8.179 8.179 7.679 0.500 RESID 214 (A): N 122.462 122.462 122.914 -0.452 RESID 214 (A): HA 4.312 4.312 4.319 -0.007 RESID 214 (A): C 178.006 178.006 177.520 0.486 RESID 214 (A): CA 54.214 54.214 52.571 1.643 RESID 214 (A): CB 20.391 20.391 19.213 1.178 RESID 214 (A): H 8.111 8.111 7.105 1.006 RESID 215 (N): N 117.716 117.716 118.844 -1.128 RESID 215 (N): HA 4.660 4.660 4.548 0.112 RESID 215 (N): C 175.710 175.710 174.678 1.032 RESID 215 (N): CA 54.819 54.819 54.511 0.308 RESID 215 (N): CB 40.395 40.395 37.820 2.575 RESID 215 (N): H 8.249 8.249 8.677 -0.428 RESID 216 (E): N 121.563 121.563 119.034 2.529 RESID 216 (E): HA 4.244 4.244 4.383 -0.139 RESID 216 (E): C 176.856 176.856 176.824 0.032 RESID 216 (E): CA 58.160 58.160 57.142 1.018 RESID 216 (E): CB 31.800 31.800 30.649 1.151 RESID 216 (E): H 8.306 8.306 8.258 0.048 RESID 217 (E): N 121.915 121.915 120.072 1.843 RESID 217 (E): HA 4.233 4.233 4.268 -0.035 RESID 217 (E): C 177.015 177.015 176.128 0.887 RESID 217 (E): CA 58.421 58.421 56.637 1.784 RESID 217 (E): CB 31.490 31.490 30.993 0.497 RESID 217 (E): H 8.368 8.368 8.232 0.136 RESID 218 (K): N 122.104 122.104 120.104 2.000 RESID 218 (K): HA 4.330 4.330 4.081 0.249 RESID 218 (K): C 177.018 177.018 175.233 1.785 RESID 218 (K): CA 57.988 57.988 57.032 0.956 RESID 218 (K): CB 34.350 34.350 30.252 4.098 RESID 218 (K): H 8.280 8.280 8.654 -0.374 RESID 219 (S): N 116.631 116.631 114.380 2.251 RESID 219 (S): HA 4.406 4.406 4.639 -0.233 RESID 219 (S): C 174.738 174.738 173.555 1.183 RESID 219 (S): CA 60.021 60.021 57.790 2.231 RESID 219 (S): CB 65.267 65.267 65.627 -0.360 RESID 219 (S): H 8.283 8.283 8.097 0.186 RESID 220 (A): N 125.911 125.911 122.469 3.442 RESID 220 (A): HA 4.324 4.324 4.458 -0.134 RESID 220 (A): C 177.791 177.791 176.811 0.980 RESID 220 (A): CA 54.145 54.145 52.599 1.546 RESID 220 (A): CB 20.591 20.591 19.470 1.121 RESID 220 (A): H 8.302 8.302 8.590 -0.288 RESID 221 (A): N 122.782 122.782 120.972 1.810 RESID 221 (A): HA 4.309 4.309 4.134 0.175 RESID 221 (A): C 178.245 178.245 176.659 1.586 RESID 221 (A): CA 54.262 54.262 53.054 1.208 RESID 221 (A): CB 20.620 20.620 17.776 2.844 RESID 221 (A): H 8.210 8.210 8.390 -0.180 RESID 222 (T): N 112.645 112.645 109.591 3.054 RESID 222 (T): HA 3.899 3.899 4.403 -0.504 RESID 222 (T): C 174.483 174.483 174.058 0.425 RESID 222 (T): CA 63.151 63.151 61.271 1.880 RESID 222 (T): CB 71.228 71.228 70.491 0.737 RESID 222 (T): H 7.998 7.998 7.480 0.518 RESID 223 (A): N 125.917 125.917 122.298 3.619 RESID 223 (A): HA 3.891 3.891 4.240 -0.349 RESID 223 (A): C 177.895 177.895 177.185 0.710 RESID 223 (A): CA 53.927 53.927 52.497 1.430 RESID 223 (A): CB 20.693 20.693 18.491 2.202 RESID 223 (A): H 8.181 8.181 8.327 -0.146 RESID 224 (E): N 119.990 119.990 120.607 -0.617 RESID 224 (E): HA 4.251 4.251 4.168 0.083 RESID 224 (E): C 176.798 176.798 175.790 1.008 RESID 224 (E): CA 57.788 57.788 55.930 1.858 RESID 224 (E): CB 31.642 31.642 28.589 3.053 RESID 224 (E): H 8.310 8.310 8.327 -0.017 RESID 225 (K): N 122.724 122.724 122.274 0.450 RESID 225 (K): HA 4.335 4.335 3.877 0.458 RESID 225 (K): C 175.295 175.295 174.608 0.687 RESID 225 (K): CA 57.750 57.750 56.606 1.144 RESID 225 (K): CB 34.542 34.542 30.206 4.337 RESID 225 (K): H 8.305 8.305 8.018 0.287 RESID 226 (N): N 125.816 125.816 118.289 7.527 RESID 226 (N): HA 4.344 4.344 4.552 -0.208 RESID 226 (N): C 179.528 179.528 175.930 3.598 RESID 226 (N): CA 55.994 55.994 53.225 2.769 RESID 226 (N): CB 41.905 41.905 39.300 2.605 RESID 226 (N): H 8.062 8.062 8.288 -0.226 RESID 228 (T): HA 4.276 4.276 4.261 0.015 RESID 228 (T): C 174.370 174.370 175.046 -0.676 RESID 228 (T): CA 63.277 63.277 61.353 1.924 RESID 228 (T): CB 71.182 71.182 67.527 3.655 RESID 229 (I): N 126.027 126.027 124.445 1.582 RESID 229 (I): HA 4.452 4.452 4.301 0.151 RESID 229 (I): C 178.025 178.025 175.167 2.858 RESID 229 (I): CA 60.050 60.050 58.605 1.445 RESID 229 (I): CB 40.141 40.141 39.325 0.816 RESID 229 (I): H 8.511 8.511 7.853 0.658 RESID 230 (P): HA 4.374 4.374 4.623 -0.249 RESID 230 (P): C 177.348 177.348 176.202 1.146 RESID 230 (P): CA 65.121 65.121 62.693 2.428 RESID 230 (P): CB 33.446 33.446 32.361 1.085 RESID 231 (G): N 109.510 109.510 108.114 1.396 RESID 231 (G): C 174.036 174.036 173.554 0.482 RESID 231 (G): CA 46.704 46.704 45.205 1.499 RESID 231 (G): H 8.449 8.449 8.190 0.259 RESID 232 (F): N 120.159 120.159 119.251 0.908 RESID 232 (F): HA 4.549 4.549 4.575 -0.026 RESID 232 (F): C 175.554 175.554 176.041 -0.487 RESID 232 (F): CA 59.382 59.382 56.363 3.019 RESID 232 (F): CB 41.332 41.332 39.808 1.524 RESID 232 (F): H 8.027 8.027 7.439 0.588 RESID 233 (Q): N 122.826 122.826 115.169 7.657 RESID 233 (Q): C 175.121 175.121 175.689 -0.568 RESID 233 (Q): CA 56.979 56.979 56.826 0.153 RESID 233 (Q): CB 31.049 31.049 26.404 4.645 RESID 233 (Q): H 8.244 8.244 8.938 -0.694 RESID 234 (Q): N 122.191 122.191 118.112 4.079 RESID 234 (Q): HA 4.241 4.241 4.244 -0.003 RESID 234 (Q): C 175.406 175.406 176.286 -0.880 RESID 234 (Q): CA 57.204 57.204 57.203 0.001 RESID 234 (Q): CB 31.589 31.589 29.360 2.229 RESID 234 (Q): H 8.302 8.302 8.582 -0.281 RESID 235 (A): N 126.651 126.651 121.546 5.105 RESID 235 (A): HA 4.369 4.369 4.609 -0.240 RESID 235 (A): C 176.730 176.730 176.365 0.365 RESID 235 (A): CA 53.867 53.867 51.596 2.271 RESID 235 (A): CB 20.976 20.976 20.432 0.544 RESID 235 (A): H 8.419 8.419 7.608 0.811 N HA C CA CB H RESID 108 (E): 2.489 -0.122 1.240 0.629 0.514 0.820 RESID 109 (A): -3.870 -0.416 0.530 2.198 0.377 -0.082 RESID 110 (V): 2.225 0.036 -0.023 0.962 1.824 0.030 RESID 111 (M): -0.610 -1.270 1.010 3.336 2.540 -0.252 RESID 112 (E): -1.283 -0.227 -0.654 3.130 1.433 0.916 RESID 113 (D): -2.726 -0.001 -1.062 0.854 1.071 -0.600 RESID 114 (V): 0.004 0.145 -1.365 0.746 1.769 -0.114 RESID 115 (L): -1.408 -0.146 0.578 0.417 0.658 0.988 RESID 116 (R): -2.204 0.123 0.568 2.096 0.317 0.381 RESID 117 (P): ----- -0.063 3.373 3.192 1.337 ----- RESID 118 (L): -3.352 0.035 -0.601 1.530 1.193 -0.504 RESID 119 (E): 3.158 -0.148 1.624 2.152 2.151 0.442 RESID 120 (Q): -0.635 -0.456 0.169 1.601 0.942 0.796 RESID 121 (A): -0.055 0.024 0.012 1.662 -0.201 0.244 RESID 122 (L): -0.769 -0.113 0.165 2.255 0.299 -0.173 RESID 123 (E): 0.957 0.040 2.339 1.647 0.818 -0.129 RESID 124 (D): -0.398 -0.309 -0.669 2.166 0.606 0.612 RESID 125 (C): -2.732 0.013 0.093 1.533 0.877 -0.110 RESID 126 (R): 2.421 0.036 1.141 3.899 0.400 -0.195 RESID 127 (G): 5.602 ----- 0.351 1.897 ----- 1.409 RESID 128 (H): -4.577 0.275 -1.410 1.394 2.754 -0.689 RESID 129 (T): 0.102 -0.111 -2.039 0.657 1.519 -0.006 RESID 130 (R): 4.000 -0.096 1.773 0.836 1.097 0.315 RESID 131 (K): ----- 0.157 0.145 5.431 0.883 ----- RESID 132 (Q): -3.713 -0.093 1.177 3.062 1.473 0.770 RESID 133 (V): -2.374 0.310 0.723 0.617 1.613 -0.995 RESID 134 (C): 2.445 -0.080 0.361 3.048 0.747 -0.485 RESID 135 (D): -2.860 0.034 0.645 1.027 0.073 0.857 RESID 136 (D): 1.797 0.045 -0.549 2.263 2.369 -0.919 RESID 137 (I): -0.949 -0.277 0.352 3.722 0.969 0.723 RESID 138 (S): -1.764 -0.116 0.666 2.218 4.363 0.087 RESID 139 (R): 0.396 0.108 1.323 1.768 1.955 -0.699 RESID 140 (R): -1.038 0.018 0.366 1.932 0.776 0.660 RESID 141 (L): -1.788 -0.050 0.886 1.054 0.624 0.669 RESID 142 (A): 0.300 0.222 0.903 1.416 0.901 0.142 RESID 143 (L): 0.602 -0.209 -0.340 1.919 1.472 0.156 RESID 144 (L): 3.473 0.116 -1.130 2.313 -0.218 0.386 RESID 145 (Q): 0.716 -0.129 -1.731 2.666 1.273 0.381 RESID 146 (E): 0.733 -0.016 1.932 1.775 2.575 0.234 RESID 147 (Q): 0.790 -0.236 -0.197 2.613 1.292 0.958 RESID 148 (W): 0.292 -0.378 3.714 1.219 -0.185 0.584 RESID 149 (A): 3.585 -0.153 0.642 2.160 0.886 1.273 RESID 150 (G): 22.408 ----- -1.451 0.910 ----- 0.291 RESID 151 (G): 0.062 ----- 1.341 3.263 ----- -0.169 RESID 152 (K): -0.419 0.532 -0.012 0.575 4.842 0.040 RESID 153 (L): -0.565 0.645 -1.903 -1.381 2.515 0.387 RESID 154 (S): 5.804 -0.106 -1.747 0.531 1.717 0.994 RESID 155 (I): -1.950 -0.075 -1.168 1.758 1.367 0.088 RESID 156 (P): ----- 0.239 0.661 0.875 1.803 ----- RESID 157 (V): -0.360 -0.182 -0.275 1.282 1.506 -0.876 RESID 158 (K): 0.502 -0.382 -0.031 2.896 2.321 0.103 RESID 159 (K): -3.556 -0.029 1.125 1.608 1.795 0.508 RESID 160 (R): -0.268 0.076 -0.164 2.556 1.970 -0.301 RESID 161 (M): -0.664 0.558 1.000 -1.083 -1.473 0.260 RESID 162 (A): 0.084 0.022 0.748 2.000 0.569 0.599 RESID 163 (L): 0.950 0.093 -0.146 1.277 1.292 -0.108 RESID 164 (L): 1.973 -0.183 1.385 4.753 1.422 1.114 RESID 165 (V): -2.791 0.207 0.240 2.067 1.356 0.637 RESID 166 (Q): 6.752 0.002 1.066 2.050 1.404 0.149 RESID 167 (E): -0.018 0.395 0.877 1.650 0.615 0.631 RESID 168 (L): 0.570 -0.398 3.383 3.317 2.357 0.475 RESID 169 (S): 3.806 -0.193 0.454 3.447 0.826 0.966 RESID 170 (S): -0.874 -0.365 -0.904 2.797 0.032 -0.261 RESID 171 (H): -2.991 -1.455 -0.638 1.603 -0.335 -1.044 RESID 172 (R): -2.009 0.055 0.913 2.279 0.609 0.529 RESID 173 (W): -2.287 -0.326 0.817 -0.106 2.374 -0.960 RESID 174 (D): -4.012 -0.042 0.026 0.986 0.769 0.048 RESID 175 (A): 3.015 -0.093 1.912 2.022 1.220 -0.351 RESID 176 (A): -0.031 0.014 0.768 2.053 0.303 0.541 RESID 177 (D): 1.476 -0.067 0.312 2.230 1.473 0.633 RESID 178 (D): -1.853 -0.103 0.798 1.701 1.331 0.948 RESID 179 (I): 4.562 0.016 -0.762 2.562 2.298 0.105 RESID 180 (H): 4.400 -0.033 -1.044 1.711 -0.424 0.500 RESID 181 (R): 1.613 -0.788 0.779 1.663 1.835 -0.295 RESID 182 (S): 0.102 -0.158 0.792 2.098 0.762 0.382 RESID 183 (L): 0.862 -0.057 -1.005 1.744 2.441 0.631 RESID 184 (M): -1.637 -0.108 -0.793 -1.910 -0.471 -0.739 RESID 185 (V): 0.342 -0.178 1.054 1.885 1.727 -0.069 RESID 186 (D): -2.152 -0.135 0.520 0.953 1.726 -0.008 RESID 187 (H): -0.193 0.166 1.710 1.818 1.183 0.038 RESID 188 (V): -0.377 -0.081 -0.234 2.654 0.942 -0.936 RESID 189 (T): -1.085 -0.021 1.926 1.271 1.050 -0.342 RESID 190 (E): -0.731 0.093 0.850 1.319 2.216 0.251 RESID 191 (V): 17.709 1.176 1.505 -0.085 1.522 -0.349 RESID 192 (S): -0.497 -0.086 0.505 2.880 ----- -0.255 RESID 193 (Q): -1.877 -0.005 -0.235 2.358 1.605 0.332 RESID 194 (W): -3.367 0.137 1.812 0.222 3.129 -0.310 RESID 195 (M): 5.033 0.212 -0.250 0.216 -0.426 0.344 RESID 196 (V): -1.571 0.043 0.565 1.304 1.362 0.081 RESID 197 (G): 24.264 ----- -2.139 1.226 ----- 0.056 RESID 198 (V): -0.611 -0.111 -0.893 1.742 1.062 -0.637 RESID 199 (K): 0.832 -0.665 0.506 2.298 1.735 0.389 RESID 200 (R): -3.279 0.134 -1.030 -0.230 1.761 0.089 RESID 201 (L): 1.761 0.009 -0.896 1.659 2.111 0.576 RESID 202 (I): -0.790 -0.222 -1.315 5.283 3.873 0.764 RESID 203 (A): -2.304 -0.121 1.127 1.285 1.438 -0.941 RESID 204 (E): 1.183 -0.162 0.485 1.555 1.932 0.957 RESID 205 (K): 1.602 -0.007 -0.447 0.881 0.056 1.036 RESID 206 (R): 1.358 -1.801 -0.439 1.234 2.220 0.235 RESID 207 (S): -0.675 -0.182 -0.462 1.854 2.184 -0.348 RESID 208 (L): -1.302 -0.207 -0.297 0.161 1.758 0.136 RESID 209 (F): 0.535 0.124 -1.404 -1.181 2.700 -0.950 RESID 210 (S): 2.583 0.103 -0.062 -0.428 2.711 0.171 RESID 211 (E): 3.309 0.055 -1.836 0.664 1.772 0.874 RESID 212 (E): 1.190 0.032 -0.482 0.081 2.321 -0.253 RESID 213 (A): 2.971 -0.206 1.793 3.606 1.263 0.500 RESID 214 (A): -0.452 -0.007 0.486 1.643 1.178 1.006 RESID 215 (N): -1.128 0.112 1.032 0.308 2.575 -0.428 RESID 216 (E): 2.529 -0.139 0.032 1.018 1.151 0.048 RESID 217 (E): 1.843 -0.035 0.887 1.784 0.497 0.136 RESID 218 (K): 2.000 0.249 1.785 0.956 4.098 -0.374 RESID 219 (S): 2.251 -0.233 1.183 2.231 -0.360 0.186 RESID 220 (A): 3.442 -0.134 0.980 1.546 1.121 -0.288 RESID 221 (A): 1.810 0.175 1.586 1.208 2.844 -0.180 RESID 222 (T): 3.054 -0.504 0.425 1.880 0.737 0.518 RESID 223 (A): 3.619 -0.349 0.710 1.430 2.202 -0.146 RESID 224 (E): -0.617 0.083 1.008 1.858 3.053 -0.017 RESID 225 (K): 0.450 0.458 0.687 1.144 4.337 0.287 RESID 226 (N): 7.527 -0.208 3.598 2.769 2.605 -0.226 RESID 228 (T): ----- 0.015 -0.676 1.924 3.655 ----- RESID 229 (I): 1.582 0.151 2.858 1.445 0.816 0.658 RESID 230 (P): ----- -0.249 1.146 2.428 1.085 ----- RESID 231 (G): 1.396 ----- 0.482 1.499 ----- 0.259 RESID 232 (F): 0.908 -0.026 -0.487 3.019 1.524 0.588 RESID 233 (Q): 7.657 ----- -0.568 0.153 4.645 -0.694 RESID 234 (Q): 4.079 -0.003 -0.880 0.001 2.229 -0.281 RESID 235 (A): 5.105 -0.240 0.365 2.271 0.544 0.811 DATA CS_STAT_INFO N RMS: 4.220 ppm Count: 122 Average Difference: -0.988 +/- 4.120 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 132 Average Difference: 0.054 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 128 Average Difference: -0.337 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 2.035 ppm Count: 128 Average Difference: -1.669 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.829 ppm Count: 122 Average Difference: -1.463 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 122 Average Difference: -0.153 +/- 0.551 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.602 -0.123 RESID 107 (S): C 174.351 174.351 173.880 0.471 RESID 107 (S): CA 59.866 59.866 59.216 0.650 RESID 107 (S): CB 65.266 65.266 65.603 -0.337 RESID 108 (E): N 122.541 122.541 121.785 0.756 RESID 108 (E): HA 4.347 4.347 4.484 -0.137 RESID 108 (E): C 175.869 175.869 175.284 0.585 RESID 108 (E): CA 57.652 57.652 54.985 2.667 RESID 108 (E): CB 31.700 31.700 29.601 2.099 RESID 108 (E): H 8.574 8.574 8.202 0.372 RESID 109 (A): N 125.664 125.664 129.064 -3.400 RESID 109 (A): HA 4.368 4.368 4.641 -0.273 RESID 109 (A): C 177.197 177.197 176.833 0.364 RESID 109 (A): CA 53.810 53.810 51.679 2.131 RESID 109 (A): CB 20.751 20.751 20.429 0.322 RESID 109 (A): H 8.410 8.410 8.384 0.026 RESID 110 (V): N 120.724 120.724 119.620 1.104 RESID 110 (V): HA 4.335 4.335 4.225 0.110 RESID 110 (V): C 176.849 176.849 176.066 0.783 RESID 110 (V): CA 62.790 62.790 62.154 0.636 RESID 110 (V): CB 34.768 34.768 32.815 1.953 RESID 110 (V): H 8.473 8.473 8.369 0.104 RESID 111 (M): N 125.208 125.208 126.958 -1.750 RESID 111 (M): HA 2.226 2.226 3.555 -1.329 RESID 111 (M): C 178.030 178.030 177.182 0.848 RESID 111 (M): CA 60.974 60.974 57.519 3.455 RESID 111 (M): CB 34.197 34.197 31.432 2.765 RESID 111 (M): H 8.509 8.509 8.759 -0.250 RESID 112 (E): N 118.056 118.056 118.806 -0.750 RESID 112 (E): HA 3.732 3.732 3.862 -0.130 RESID 112 (E): C 177.388 177.388 178.335 -0.947 RESID 112 (E): CA 62.098 62.098 59.476 2.622 RESID 112 (E): CB 30.496 30.496 28.910 1.586 RESID 112 (E): H 9.397 9.397 8.429 0.968 RESID 113 (D): N 117.095 117.095 118.393 -1.298 RESID 113 (D): HA 4.385 4.385 4.390 -0.005 RESID 113 (D): C 176.742 176.742 177.201 -0.459 RESID 113 (D): CA 57.619 57.619 56.266 1.353 RESID 113 (D): CB 42.069 42.069 40.624 1.445 RESID 113 (D): H 7.231 7.231 7.781 -0.550 RESID 114 (V): N 118.549 118.549 118.708 -0.159 RESID 114 (V): HA 3.963 3.963 3.780 0.183 RESID 114 (V): C 175.643 175.643 177.446 -1.803 RESID 114 (V): CA 65.371 65.371 64.836 0.535 RESID 114 (V): CB 33.922 33.922 32.100 1.822 RESID 114 (V): H 7.214 7.214 7.151 0.063 RESID 115 (L): N 117.461 117.461 121.071 -3.610 RESID 115 (L): HA 3.890 3.890 3.976 -0.086 RESID 115 (L): C 178.973 178.973 177.866 1.107 RESID 115 (L): CA 57.497 57.497 57.362 0.135 RESID 115 (L): CB 42.311 42.311 41.569 0.742 RESID 115 (L): H 8.019 8.019 8.053 -0.034 RESID 116 (R): N 117.365 117.365 119.391 -2.026 RESID 116 (R): HA 4.292 4.292 4.017 0.275 RESID 116 (R): C 176.509 176.509 175.336 1.173 RESID 116 (R): CA 62.423 62.423 61.954 0.469 RESID 116 (R): CB 28.327 28.327 27.560 0.767 RESID 116 (R): H 7.882 7.882 7.816 0.066 RESID 117 (P): HA 4.434 4.434 4.228 0.206 RESID 117 (P): C 180.558 180.558 178.043 2.515 RESID 117 (P): CA 66.904 66.904 65.281 1.623 RESID 117 (P): CB 32.861 32.861 31.180 1.681 RESID 118 (L): N 117.046 117.046 120.037 -2.991 RESID 118 (L): HA 4.060 4.060 4.055 0.005 RESID 118 (L): C 177.453 177.453 178.980 -1.527 RESID 118 (L): CA 59.318 59.318 57.479 1.839 RESID 118 (L): CB 42.719 42.719 41.193 1.526 RESID 118 (L): H 6.990 6.990 7.304 -0.314 RESID 119 (E): N 119.211 119.211 118.458 0.753 RESID 119 (E): HA 3.789 3.789 3.862 -0.073 RESID 119 (E): C 180.390 180.390 179.066 1.324 RESID 119 (E): CA 60.926 60.926 59.822 1.104 RESID 119 (E): CB 30.835 30.835 28.932 1.903 RESID 119 (E): H 8.451 8.451 8.424 0.027 RESID 120 (Q): N 119.767 119.767 118.785 0.982 RESID 120 (Q): HA 3.981 3.981 4.452 -0.471 RESID 120 (Q): C 177.214 177.214 177.798 -0.584 RESID 120 (Q): CA 59.674 59.674 58.464 1.210 RESID 120 (Q): CB 29.900 29.900 28.713 1.187 RESID 120 (Q): H 8.579 8.579 7.634 0.945 RESID 121 (A): N 121.251 121.251 122.277 -1.026 RESID 121 (A): HA 4.302 4.302 4.216 0.086 RESID 121 (A): C 179.006 179.006 179.312 -0.306 RESID 121 (A): CA 56.106 56.106 54.548 1.558 RESID 121 (A): CB 18.796 18.796 18.634 0.162 RESID 121 (A): H 7.896 7.896 7.666 0.230 RESID 122 (L): N 118.681 118.681 120.708 -2.027 RESID 122 (L): HA 4.023 4.023 4.046 -0.023 RESID 122 (L): C 178.678 178.678 178.457 0.221 RESID 122 (L): CA 59.430 59.430 57.753 1.677 RESID 122 (L): CB 42.169 42.169 41.728 0.441 RESID 122 (L): H 7.949 7.949 8.097 -0.148 RESID 123 (E): N 119.947 119.947 118.491 1.456 RESID 123 (E): HA 3.991 3.991 3.896 0.095 RESID 123 (E): C 179.753 179.753 178.899 0.854 RESID 123 (E): CA 60.882 60.882 59.399 1.483 RESID 123 (E): CB 29.848 29.848 28.931 0.917 RESID 123 (E): H 7.969 7.969 8.499 -0.530 RESID 124 (D): N 118.471 118.471 120.393 -1.922 RESID 124 (D): HA 4.354 4.354 4.466 -0.112 RESID 124 (D): C 177.642 177.642 177.709 -0.067 RESID 124 (D): CA 58.225 58.225 56.622 1.603 RESID 124 (D): CB 42.086 42.086 41.130 0.956 RESID 124 (D): H 8.294 8.294 7.705 0.589 RESID 125 (C): N 115.072 115.072 118.059 -2.987 RESID 125 (C): HA 4.285 4.285 3.934 0.351 RESID 125 (C): C 176.051 176.051 177.086 -1.035 RESID 125 (C): CA 63.028 63.028 63.745 -0.717 RESID 125 (C): CB 28.398 28.398 27.791 0.607 RESID 125 (C): H 7.616 7.616 7.620 -0.004 RESID 126 (R): N 122.228 122.228 119.858 2.370 RESID 126 (R): HA 4.186 4.186 4.051 0.135 RESID 126 (R): C 177.484 177.484 177.446 0.038 RESID 126 (R): CA 60.709 60.709 58.404 2.305 RESID 126 (R): CB 30.886 30.886 29.974 0.912 RESID 126 (R): H 7.728 7.728 8.373 -0.645 RESID 127 (G): N 110.838 110.838 105.515 5.323 RESID 127 (G): C 173.625 173.625 175.002 -1.377 RESID 127 (G): CA 46.604 46.604 45.903 0.701 RESID 127 (G): H 8.899 8.899 7.464 1.435 RESID 128 (H): N 118.865 118.865 120.142 -1.277 RESID 128 (H): HA 4.622 4.622 4.742 -0.120 RESID 128 (H): C 174.621 174.621 174.542 0.079 RESID 128 (H): CA 58.533 58.533 54.818 3.715 RESID 128 (H): CB 32.277 32.277 29.479 2.798 RESID 128 (H): H 7.950 7.950 7.817 0.133 RESID 129 (T): N 120.772 120.772 118.435 2.337 RESID 129 (T): HA 4.070 4.070 4.513 -0.443 RESID 129 (T): C 173.494 173.494 175.806 -2.312 RESID 129 (T): CA 64.464 64.464 61.180 3.284 RESID 129 (T): CB 70.755 70.755 68.513 2.241 RESID 129 (T): H 8.298 8.298 8.463 -0.165 RESID 130 (R): N 126.026 126.026 120.737 5.289 RESID 130 (R): HA 4.143 4.143 4.243 -0.100 RESID 130 (R): C 178.098 178.098 176.813 1.285 RESID 130 (R): CA 58.467 58.467 58.245 0.222 RESID 130 (R): CB 32.071 32.071 29.834 2.237 RESID 130 (R): H 8.682 8.682 8.560 0.122 RESID 131 (K): HA 3.850 3.850 4.567 -0.717 RESID 131 (K): C 177.640 177.640 174.983 2.657 RESID 131 (K): CA 62.341 62.341 55.006 7.335 RESID 131 (K): CB 34.132 34.132 31.883 2.249 RESID 132 (Q): N 115.737 115.737 117.354 -1.617 RESID 132 (Q): HA 4.087 4.087 3.837 0.250 RESID 132 (Q): C 178.892 178.892 176.058 2.834 RESID 132 (Q): CA 60.988 60.988 57.982 3.006 RESID 132 (Q): CB 29.818 29.818 27.808 2.010 RESID 132 (Q): H 9.043 9.043 7.838 1.205 RESID 133 (V): N 119.048 119.048 115.701 3.347 RESID 133 (V): HA 3.836 3.836 3.685 0.151 RESID 133 (V): C 178.466 178.466 177.578 0.888 RESID 133 (V): CA 66.668 66.668 65.490 1.178 RESID 133 (V): CB 33.027 33.027 30.320 2.707 RESID 133 (V): H 6.906 6.906 8.450 -1.544 RESID 134 (C): N 118.609 118.609 116.452 2.157 RESID 134 (C): HA 3.921 3.921 4.054 -0.133 RESID 134 (C): C 176.533 176.533 176.428 0.105 RESID 134 (C): CA 65.595 65.595 62.277 3.318 RESID 134 (C): CB 27.855 27.855 27.357 0.498 RESID 134 (C): H 7.766 7.766 7.819 -0.053 RESID 135 (D): N 119.650 119.650 121.411 -1.761 RESID 135 (D): HA 4.356 4.356 4.289 0.067 RESID 135 (D): C 178.622 178.622 178.068 0.554 RESID 135 (D): CA 58.458 58.458 57.704 0.754 RESID 135 (D): CB 41.014 41.014 40.893 0.121 RESID 135 (D): H 8.955 8.955 7.990 0.965 RESID 136 (D): N 121.599 121.599 119.892 1.707 RESID 136 (D): HA 4.483 4.483 4.409 0.074 RESID 136 (D): C 178.367 178.367 178.676 -0.309 RESID 136 (D): CA 59.253 59.253 57.315 1.938 RESID 136 (D): CB 43.268 43.268 40.885 2.383 RESID 136 (D): H 7.593 7.593 7.901 -0.308 RESID 137 (I): N 118.951 118.951 119.198 -0.247 RESID 137 (I): HA 3.475 3.475 3.764 -0.289 RESID 137 (I): C 178.280 178.280 178.150 0.130 RESID 137 (I): CA 68.576 68.576 64.663 3.913 RESID 137 (I): CB 39.050 39.050 38.104 0.946 RESID 137 (I): H 8.427 8.427 7.837 0.590 RESID 138 (S): N 114.230 114.230 115.376 -1.146 RESID 138 (S): HA 4.039 4.039 4.185 -0.146 RESID 138 (S): C 177.587 177.587 176.515 1.072 RESID 138 (S): CA 63.972 63.972 61.533 2.439 RESID 138 (S): CB 67.648 67.648 62.977 4.671 RESID 138 (S): H 8.703 8.703 8.368 0.335 RESID 139 (R): N 120.733 120.733 121.511 -0.778 RESID 139 (R): HA 4.165 4.165 4.072 0.093 RESID 139 (R): C 179.544 179.544 178.778 0.766 RESID 139 (R): CA 60.826 60.826 58.777 2.049 RESID 139 (R): CB 31.689 31.689 30.136 1.553 RESID 139 (R): H 7.910 7.910 8.254 -0.344 RESID 140 (R): N 119.560 119.560 119.367 0.193 RESID 140 (R): HA 4.279 4.279 4.230 0.049 RESID 140 (R): C 178.626 178.626 178.539 0.087 RESID 140 (R): CA 60.440 60.440 57.984 2.456 RESID 140 (R): CB 31.195 31.195 29.605 1.590 RESID 140 (R): H 8.158 8.158 7.621 0.537 RESID 141 (L): N 119.240 119.240 120.665 -1.425 RESID 141 (L): HA 4.029 4.029 4.135 -0.106 RESID 141 (L): C 179.120 179.120 178.209 0.911 RESID 141 (L): CA 58.958 58.958 57.506 1.452 RESID 141 (L): CB 41.783 41.783 41.256 0.527 RESID 141 (L): H 8.920 8.920 8.165 0.755 RESID 142 (A): N 121.973 121.973 121.792 0.181 RESID 142 (A): HA 4.190 4.190 3.971 0.219 RESID 142 (A): C 180.545 180.545 179.501 1.044 RESID 142 (A): CA 56.403 56.403 54.956 1.447 RESID 142 (A): CB 18.985 18.985 18.001 0.984 RESID 142 (A): H 7.927 7.927 8.037 -0.110 RESID 143 (L): N 120.856 120.856 120.039 0.817 RESID 143 (L): HA 3.970 3.970 3.977 -0.007 RESID 143 (L): C 178.453 178.453 178.093 0.360 RESID 143 (L): CA 59.113 59.113 57.402 1.711 RESID 143 (L): CB 43.463 43.463 41.987 1.476 RESID 143 (L): H 7.592 7.592 7.398 0.194 RESID 144 (L): N 122.265 122.265 119.286 2.979 RESID 144 (L): HA 3.045 3.045 3.000 0.045 RESID 144 (L): C 177.353 177.353 178.428 -1.075 RESID 144 (L): CA 59.832 59.832 57.666 2.166 RESID 144 (L): CB 41.243 41.243 41.542 -0.299 RESID 144 (L): H 7.753 7.753 7.341 0.412 RESID 145 (Q): N 118.220 118.220 117.827 0.393 RESID 145 (Q): HA 3.776 3.776 3.850 -0.074 RESID 145 (Q): C 177.136 177.136 178.773 -1.637 RESID 145 (Q): CA 61.019 61.019 58.873 2.146 RESID 145 (Q): CB 29.422 29.422 28.666 0.756 RESID 145 (Q): H 8.016 8.016 7.614 0.402 RESID 146 (E): N 119.018 119.018 119.172 -0.154 RESID 146 (E): HA 4.002 4.002 3.985 0.017 RESID 146 (E): C 180.779 180.779 179.079 1.700 RESID 146 (E): CA 60.849 60.849 58.936 1.913 RESID 146 (E): CB 31.421 31.421 29.078 2.343 RESID 146 (E): H 8.170 8.170 7.927 0.243 RESID 147 (Q): N 120.239 120.239 120.493 -0.254 RESID 147 (Q): HA 3.983 3.983 4.136 -0.153 RESID 147 (Q): C 177.859 177.859 178.007 -0.148 RESID 147 (Q): CA 60.919 60.919 58.512 2.407 RESID 147 (Q): CB 29.849 29.849 28.432 1.417 RESID 147 (Q): H 8.608 8.608 8.395 0.213 RESID 148 (W): N 121.895 121.895 121.018 0.877 RESID 148 (W): HA 3.992 3.992 4.352 -0.360 RESID 148 (W): C 181.352 181.352 177.703 3.649 RESID 148 (W): CA 61.600 61.600 59.939 1.661 RESID 148 (W): CB 29.397 29.397 29.624 -0.227 RESID 148 (W): H 8.881 8.881 7.972 0.909 RESID 149 (A): N 123.550 123.550 119.883 3.667 RESID 149 (A): HA 4.339 4.339 4.293 0.046 RESID 149 (A): C 179.414 179.414 179.512 -0.098 RESID 149 (A): CA 56.420 56.420 54.205 2.215 RESID 149 (A): CB 19.553 19.553 18.465 1.088 RESID 149 (A): H 9.342 9.342 8.382 0.960 RESID 150 (G): N 128.876 128.876 106.623 22.253 RESID 150 (G): C 174.719 174.719 176.037 -1.318 RESID 150 (G): CA 46.410 46.410 45.455 0.955 RESID 150 (G): H 7.961 7.961 7.867 0.094 RESID 151 (G): N 107.927 107.927 108.268 -0.341 RESID 151 (G): C 175.708 175.708 174.173 1.535 RESID 151 (G): CA 48.024 48.024 44.677 3.347 RESID 151 (G): H 7.792 7.792 8.050 -0.258 RESID 152 (K): N 116.887 116.887 117.599 -0.712 RESID 152 (K): HA 4.340 4.340 3.924 0.416 RESID 152 (K): C 176.210 176.210 176.026 0.184 RESID 152 (K): CA 57.042 57.042 56.411 0.631 RESID 152 (K): CB 34.144 34.144 29.618 4.526 RESID 152 (K): H 8.222 8.222 7.596 0.626 RESID 153 (L): N 119.060 119.060 120.326 -1.266 RESID 153 (L): HA 4.848 4.848 4.006 0.842 RESID 153 (L): C 176.180 176.180 177.128 -0.948 RESID 153 (L): CA 54.428 54.428 55.582 -1.154 RESID 153 (L): CB 44.858 44.858 42.859 1.999 RESID 153 (L): H 8.009 8.009 7.524 0.485 RESID 154 (S): N 121.240 121.240 114.454 6.786 RESID 154 (S): HA 4.287 4.287 4.326 -0.039 RESID 154 (S): C 174.777 174.777 175.962 -1.185 RESID 154 (S): CA 59.173 59.173 58.885 0.288 RESID 154 (S): CB 66.026 66.026 63.762 2.264 RESID 154 (S): H 9.663 9.663 7.704 1.959 RESID 155 (I): N 120.889 120.889 124.664 -3.775 RESID 155 (I): HA 3.650 3.650 3.691 -0.041 RESID 155 (I): C 174.817 174.817 176.517 -1.700 RESID 155 (I): CA 68.001 68.001 66.045 1.956 RESID 155 (I): CB 37.115 37.115 36.302 0.813 RESID 155 (I): H 8.744 8.744 8.646 0.098 RESID 156 (P): HA 4.222 4.222 4.152 0.070 RESID 156 (P): C 179.249 179.249 178.669 0.580 RESID 156 (P): CA 67.321 67.321 66.175 1.146 RESID 156 (P): CB 32.698 32.698 31.040 1.658 RESID 157 (V): N 116.081 116.081 117.251 -1.170 RESID 157 (V): HA 3.246 3.246 3.712 -0.466 RESID 157 (V): C 177.458 177.458 177.901 -0.443 RESID 157 (V): CA 67.830 67.830 65.920 1.910 RESID 157 (V): CB 32.736 32.736 30.884 1.852 RESID 157 (V): H 6.543 6.543 7.879 -1.336 RESID 158 (K): N 119.683 119.683 120.454 -0.771 RESID 158 (K): HA 3.346 3.346 3.619 -0.273 RESID 158 (K): C 179.120 179.120 178.998 0.122 RESID 158 (K): CA 62.091 62.091 59.697 2.394 RESID 158 (K): CB 33.906 33.906 31.554 2.352 RESID 158 (K): H 7.678 7.678 7.500 0.178 RESID 159 (K): N 117.028 117.028 120.053 -3.025 RESID 159 (K): HA 3.994 3.994 4.040 -0.046 RESID 159 (K): C 180.318 180.318 179.469 0.849 RESID 159 (K): CA 61.186 61.186 59.562 1.623 RESID 159 (K): CB 34.228 34.228 32.335 1.893 RESID 159 (K): H 8.481 8.481 7.790 0.691 RESID 160 (R): N 118.837 118.837 119.543 -0.706 RESID 160 (R): HA 4.111 4.111 4.114 -0.003 RESID 160 (R): C 178.789 178.789 178.962 -0.173 RESID 160 (R): CA 60.886 60.886 58.640 2.246 RESID 160 (R): CB 31.761 31.761 29.831 1.930 RESID 160 (R): H 8.112 8.112 8.322 -0.210 RESID 161 (M): N 118.107 118.107 119.126 -1.019 RESID 161 (M): HA 4.886 4.886 4.267 0.619 RESID 161 (M): C 178.599 178.599 177.237 1.362 RESID 161 (M): CA 56.947 56.947 57.208 -0.261 RESID 161 (M): CB 30.642 30.642 32.301 -1.659 RESID 161 (M): H 8.642 8.642 8.335 0.307 RESID 162 (A): N 122.349 122.349 122.049 0.300 RESID 162 (A): HA 4.182 4.182 4.167 0.015 RESID 162 (A): C 180.324 180.324 179.825 0.499 RESID 162 (A): CA 56.796 56.796 54.788 2.008 RESID 162 (A): CB 18.756 18.756 18.080 0.676 RESID 162 (A): H 8.058 8.058 7.842 0.216 RESID 163 (L): N 119.486 119.486 118.757 0.729 RESID 163 (L): HA 4.197 4.197 4.020 0.177 RESID 163 (L): C 178.571 178.571 178.904 -0.333 RESID 163 (L): CA 59.049 59.049 57.111 1.938 RESID 163 (L): CB 42.902 42.902 41.717 1.185 RESID 163 (L): H 7.491 7.491 7.418 0.073 RESID 164 (L): N 122.488 122.488 120.354 2.134 RESID 164 (L): HA 3.829 3.829 4.014 -0.185 RESID 164 (L): C 179.708 179.708 178.450 1.258 RESID 164 (L): CA 62.588 62.588 57.855 4.733 RESID 164 (L): CB 43.391 43.391 41.903 1.488 RESID 164 (L): H 8.752 8.752 7.329 1.423 RESID 165 (V): N 115.510 115.510 116.962 -1.452 RESID 165 (V): HA 3.746 3.746 3.556 0.190 RESID 165 (V): C 178.030 178.030 177.990 0.040 RESID 165 (V): CA 68.299 68.299 66.141 2.158 RESID 165 (V): CB 32.984 32.984 31.452 1.532 RESID 165 (V): H 8.359 8.359 7.492 0.867 RESID 166 (Q): N 123.522 123.522 116.799 6.723 RESID 166 (Q): HA 4.123 4.123 4.044 0.079 RESID 166 (Q): C 179.298 179.298 178.383 0.915 RESID 166 (Q): CA 60.447 60.447 58.738 1.709 RESID 166 (Q): CB 29.702 29.702 28.206 1.496 RESID 166 (Q): H 7.814 7.814 7.496 0.318 RESID 167 (E): N 119.540 119.540 118.502 1.038 RESID 167 (E): HA 4.568 4.568 4.187 0.381 RESID 167 (E): C 179.546 179.546 179.101 0.445 RESID 167 (E): CA 59.592 59.592 57.205 2.387 RESID 167 (E): CB 29.745 29.745 28.695 1.050 RESID 167 (E): H 8.235 8.235 7.532 0.703 RESID 168 (L): N 120.668 120.668 119.935 0.733 RESID 168 (L): HA 3.742 3.742 4.162 -0.420 RESID 168 (L): C 180.824 180.824 177.316 3.508 RESID 168 (L): CA 59.810 59.810 56.575 3.235 RESID 168 (L): CB 44.339 44.339 42.061 2.278 RESID 168 (L): H 8.606 8.606 7.958 0.648 RESID 169 (S): N 116.809 116.809 113.030 3.779 RESID 169 (S): HA 4.171 4.171 4.379 -0.208 RESID 169 (S): C 174.826 174.826 174.377 0.449 RESID 169 (S): CA 62.924 62.924 59.169 3.755 RESID 169 (S): CB 64.451 64.451 63.791 0.660 RESID 169 (S): H 8.771 8.771 7.759 1.012 RESID 170 (S): N 114.550 114.550 117.811 -3.261 RESID 170 (S): HA 4.217 4.217 4.409 -0.192 RESID 170 (S): C 172.334 172.334 173.322 -0.988 RESID 170 (S): CA 59.713 59.713 56.977 2.736 RESID 170 (S): CB 64.736 64.736 64.517 0.219 RESID 170 (S): H 7.235 7.235 7.431 -0.196 RESID 171 (H): N 113.323 113.323 120.012 -6.689 RESID 171 (H): HA 2.083 2.083 3.498 -1.415 RESID 171 (H): C 173.019 173.019 174.037 -1.018 RESID 171 (H): CA 56.195 56.195 55.353 0.842 RESID 171 (H): CB 27.171 27.171 28.174 -1.003 RESID 171 (H): H 7.478 7.478 8.510 -1.032 RESID 172 (R): N 120.421 120.421 121.562 -1.141 RESID 172 (R): HA 4.190 4.190 4.258 -0.068 RESID 172 (R): C 176.406 176.406 175.501 0.905 RESID 172 (R): CA 56.224 56.224 53.721 2.503 RESID 172 (R): CB 28.760 28.760 27.913 0.847 RESID 172 (R): H 7.778 7.778 7.198 0.580 RESID 173 (W): N 119.398 119.398 120.800 -1.402 RESID 173 (W): HA 4.077 4.077 4.364 -0.287 RESID 173 (W): C 178.610 178.610 177.672 0.938 RESID 173 (W): CA 59.805 59.805 59.482 0.323 RESID 173 (W): CB 31.826 31.826 29.498 2.328 RESID 173 (W): H 6.458 6.458 7.300 -0.842 RESID 174 (D): N 116.076 116.076 119.157 -3.081 RESID 174 (D): HA 4.395 4.395 4.458 -0.063 RESID 174 (D): C 178.097 178.097 177.519 0.578 RESID 174 (D): CA 58.603 58.603 57.263 1.340 RESID 174 (D): CB 41.348 41.348 40.426 0.922 RESID 174 (D): H 8.632 8.632 8.559 0.073 RESID 175 (A): N 123.837 123.837 121.837 2.000 RESID 175 (A): HA 4.225 4.225 4.250 -0.025 RESID 175 (A): C 181.054 181.054 179.081 1.973 RESID 175 (A): CA 56.230 56.230 54.347 1.883 RESID 175 (A): CB 19.422 19.422 18.200 1.222 RESID 175 (A): H 7.813 7.813 7.927 -0.114 RESID 176 (A): N 120.251 120.251 119.639 0.612 RESID 176 (A): HA 4.084 4.084 4.152 -0.068 RESID 176 (A): C 179.002 179.002 178.785 0.217 RESID 176 (A): CA 56.892 56.892 54.714 2.178 RESID 176 (A): CB 19.135 19.135 18.679 0.456 RESID 176 (A): H 8.160 8.160 7.867 0.293 RESID 177 (D): N 118.563 118.563 118.347 0.216 RESID 177 (D): HA 4.623 4.623 4.621 0.002 RESID 177 (D): C 178.875 178.875 177.593 1.282 RESID 177 (D): CA 58.921 58.921 56.260 2.662 RESID 177 (D): CB 43.043 43.043 41.453 1.591 RESID 177 (D): H 8.698 8.698 7.746 0.952 RESID 178 (D): N 119.854 119.854 120.959 -1.105 RESID 178 (D): HA 4.361 4.361 4.417 -0.056 RESID 178 (D): C 179.303 179.303 178.411 0.892 RESID 178 (D): CA 59.077 59.077 57.679 1.398 RESID 178 (D): CB 42.178 42.178 40.792 1.386 RESID 178 (D): H 8.549 8.549 7.934 0.615 RESID 179 (I): N 121.160 121.160 115.325 5.835 RESID 179 (I): HA 3.811 3.811 3.901 -0.090 RESID 179 (I): C 176.483 176.483 177.297 -0.814 RESID 179 (I): CA 66.453 66.453 64.011 2.442 RESID 179 (I): CB 39.172 39.172 37.137 2.035 RESID 179 (I): H 7.785 7.785 7.520 0.265 RESID 180 (H): N 123.662 123.662 120.464 3.198 RESID 180 (H): HA 4.296 4.296 4.286 0.010 RESID 180 (H): C 176.309 176.309 177.781 -1.472 RESID 180 (H): CA 61.684 61.684 60.582 1.102 RESID 180 (H): CB 29.366 29.366 29.601 -0.235 RESID 180 (H): H 8.159 8.159 7.822 0.337 RESID 181 (R): N 120.178 120.178 118.992 1.186 RESID 181 (R): HA 3.278 3.278 4.009 -0.731 RESID 181 (R): C 179.106 179.106 178.870 0.236 RESID 181 (R): CA 61.203 61.203 59.395 1.808 RESID 181 (R): CB 31.293 31.293 29.997 1.296 RESID 181 (R): H 8.069 8.069 8.039 0.030 RESID 182 (S): N 114.683 114.683 114.838 -0.155 RESID 182 (S): HA 4.251 4.251 4.352 -0.101 RESID 182 (S): C 176.845 176.845 175.605 1.240 RESID 182 (S): CA 62.484 62.484 61.480 1.004 RESID 182 (S): CB 64.001 64.001 63.334 0.667 RESID 182 (S): H 7.932 7.932 7.636 0.296 RESID 183 (L): N 123.930 123.930 121.753 2.177 RESID 183 (L): HA 4.134 4.134 4.165 -0.031 RESID 183 (L): C 178.157 178.157 178.360 -0.203 RESID 183 (L): CA 59.734 59.734 57.381 2.353 RESID 183 (L): CB 44.324 44.324 42.203 2.121 RESID 183 (L): H 8.018 8.018 7.851 0.167 RESID 184 (M): N 115.741 115.741 116.307 -0.566 RESID 184 (M): HA 4.062 4.062 4.225 -0.163 RESID 184 (M): C 176.846 176.846 177.744 -0.898 RESID 184 (M): CA 57.300 57.300 57.015 0.285 RESID 184 (M): CB 32.309 32.309 31.465 0.844 RESID 184 (M): H 7.595 7.595 8.603 -1.008 RESID 185 (V): N 116.853 116.853 111.941 4.912 RESID 185 (V): HA 3.841 3.841 4.118 -0.277 RESID 185 (V): C 178.329 178.329 176.639 1.690 RESID 185 (V): CA 66.402 66.402 63.471 2.931 RESID 185 (V): CB 33.923 33.923 31.618 2.305 RESID 185 (V): H 7.394 7.394 7.727 -0.333 RESID 186 (D): N 117.411 117.411 120.482 -3.071 RESID 186 (D): HA 4.424 4.424 4.636 -0.212 RESID 186 (D): C 177.211 177.211 176.643 0.568 RESID 186 (D): CA 57.537 57.537 55.075 2.462 RESID 186 (D): CB 43.841 43.841 43.634 0.207 RESID 186 (D): H 8.087 8.087 7.740 0.347 RESID 187 (H): N 117.650 117.650 119.314 -1.664 RESID 187 (H): HA 5.043 5.043 4.814 0.229 RESID 187 (H): C 176.373 176.373 175.024 1.349 RESID 187 (H): CA 56.476 56.476 55.373 1.103 RESID 187 (H): CB 31.746 31.746 30.455 1.291 RESID 187 (H): H 8.053 8.053 8.662 -0.609 RESID 188 (V): N 120.582 120.582 119.733 0.849 RESID 188 (V): HA 3.841 3.841 3.847 -0.006 RESID 188 (V): C 176.611 176.611 175.998 0.613 RESID 188 (V): CA 67.293 67.293 63.894 3.399 RESID 188 (V): CB 32.759 32.759 32.252 0.507 RESID 188 (V): H 7.223 7.223 8.260 -1.037 RESID 189 (T): N 113.382 113.382 112.412 0.970 RESID 189 (T): HA 4.160 4.160 4.184 -0.024 RESID 189 (T): C 176.737 176.737 176.576 0.161 RESID 189 (T): CA 66.508 66.508 66.019 0.489 RESID 189 (T): CB 69.823 69.823 68.566 1.257 RESID 189 (T): H 7.942 7.942 8.165 -0.223 RESID 190 (E): N 119.757 119.757 120.442 -0.685 RESID 190 (E): HA 4.505 4.505 4.151 0.354 RESID 190 (E): C 178.280 178.280 177.137 1.143 RESID 190 (E): CA 59.759 59.759 59.207 0.552 RESID 190 (E): CB 33.698 33.698 29.106 4.592 RESID 190 (E): H 7.844 7.844 8.712 -0.868 RESID 191 (V): N 130.934 130.934 112.151 18.783 RESID 191 (V): HA 4.102 4.102 3.214 0.888 RESID 191 (V): C 177.623 177.623 175.899 1.724 RESID 191 (V): CA 60.981 60.981 60.315 0.666 RESID 191 (V): CB 33.643 33.643 31.563 2.080 RESID 191 (V): H 7.251 7.251 7.200 0.051 RESID 192 (S): N 116.247 116.247 117.074 -0.827 RESID 192 (S): HA 3.912 3.912 3.989 -0.077 RESID 192 (S): C 176.209 176.209 175.317 0.892 RESID 192 (S): CA 64.177 64.177 61.400 2.777 RESID 192 (S): H 7.732 7.732 7.271 0.461 RESID 193 (Q): N 118.123 118.123 118.214 -0.091 RESID 193 (Q): HA 4.218 4.218 4.353 -0.135 RESID 193 (Q): C 176.668 176.668 176.533 0.135 RESID 193 (Q): CA 60.004 60.004 57.133 2.871 RESID 193 (Q): CB 30.771 30.771 29.062 1.709 RESID 193 (Q): H 8.595 8.595 8.252 0.343 RESID 194 (W): N 111.239 111.239 116.228 -4.989 RESID 194 (W): HA 5.083 5.083 5.081 0.002 RESID 194 (W): C 179.192 179.192 177.027 2.165 RESID 194 (W): CA 56.589 56.589 55.847 0.742 RESID 194 (W): CB 33.542 33.542 29.641 3.901 RESID 194 (W): H 6.891 6.891 7.147 -0.256 RESID 195 (M): N 125.135 125.135 121.456 3.679 RESID 195 (M): HA 4.435 4.435 4.222 0.213 RESID 195 (M): C 177.344 177.344 177.279 0.065 RESID 195 (M): CA 59.666 59.666 59.156 0.510 RESID 195 (M): CB 31.535 31.535 31.582 -0.047 RESID 195 (M): H 8.255 8.255 7.510 0.746 RESID 196 (V): N 117.564 117.564 118.281 -0.717 RESID 196 (V): HA 3.845 3.845 3.905 -0.060 RESID 196 (V): C 177.994 177.994 178.438 -0.444 RESID 196 (V): CA 66.868 66.868 65.381 1.487 RESID 196 (V): CB 33.021 33.021 30.770 2.251 RESID 196 (V): H 8.116 8.116 8.110 0.006 RESID 197 (G): N 131.356 131.356 108.866 22.490 RESID 197 (G): C 173.921 173.921 176.351 -2.430 RESID 197 (G): CA 48.221 48.221 47.259 0.962 RESID 197 (G): H 7.731 7.731 8.160 -0.429 RESID 198 (V): N 122.081 122.081 121.712 0.369 RESID 198 (V): HA 3.575 3.575 3.802 -0.227 RESID 198 (V): C 176.638 176.638 177.495 -0.857 RESID 198 (V): CA 67.989 67.989 66.506 1.483 RESID 198 (V): CB 33.056 33.056 31.860 1.196 RESID 198 (V): H 7.215 7.215 8.419 -1.204 RESID 199 (K): N 119.054 119.054 118.446 0.608 RESID 199 (K): HA 3.401 3.401 3.959 -0.558 RESID 199 (K): C 178.762 178.762 178.178 0.584 RESID 199 (K): CA 61.034 61.034 58.751 2.283 RESID 199 (K): CB 33.437 33.437 31.595 1.842 RESID 199 (K): H 8.372 8.372 7.541 0.831 RESID 200 (R): N 117.982 117.982 120.501 -2.519 RESID 200 (R): HA 4.189 4.189 4.030 0.159 RESID 200 (R): C 177.288 177.288 177.985 -0.697 RESID 200 (R): CA 58.651 58.651 59.314 -0.663 RESID 200 (R): CB 31.182 31.182 30.140 1.042 RESID 200 (R): H 7.690 7.690 7.552 0.138 RESID 201 (L): N 120.496 120.496 119.605 0.891 RESID 201 (L): HA 3.970 3.970 3.998 -0.028 RESID 201 (L): C 177.943 177.943 178.631 -0.688 RESID 201 (L): CA 59.517 59.517 57.607 1.910 RESID 201 (L): CB 43.866 43.866 41.863 2.003 RESID 201 (L): H 8.033 8.033 7.390 0.643 RESID 202 (I): N 117.561 117.561 117.039 0.522 RESID 202 (I): HA 3.381 3.381 3.574 -0.193 RESID 202 (I): C 176.655 176.655 177.608 -0.953 RESID 202 (I): CA 67.813 67.813 63.060 4.753 RESID 202 (I): CB 40.107 40.107 35.951 4.156 RESID 202 (I): H 8.032 8.032 7.493 0.539 RESID 203 (A): N 119.489 119.489 120.892 -1.403 RESID 203 (A): HA 3.876 3.876 4.121 -0.245 RESID 203 (A): C 181.084 181.084 179.904 1.180 RESID 203 (A): CA 56.508 56.508 54.702 1.806 RESID 203 (A): CB 19.706 19.706 18.346 1.360 RESID 203 (A): H 7.226 7.226 7.484 -0.258 RESID 204 (E): N 118.609 118.609 118.387 0.222 RESID 204 (E): HA 3.971 3.971 4.173 -0.202 RESID 204 (E): C 179.562 179.562 178.741 0.821 RESID 204 (E): CA 59.757 59.757 58.024 1.733 RESID 204 (E): CB 31.102 31.102 29.278 1.824 RESID 204 (E): H 8.791 8.791 7.673 1.118 RESID 205 (K): N 121.131 121.131 119.689 1.442 RESID 205 (K): HA 3.808 3.808 3.699 0.109 RESID 205 (K): C 178.200 178.200 178.687 -0.487 RESID 205 (K): CA 59.495 59.495 59.322 0.173 RESID 205 (K): CB 31.510 31.510 31.677 -0.167 RESID 205 (K): H 8.476 8.476 7.898 0.578 RESID 206 (R): N 119.385 119.385 117.500 1.885 RESID 206 (R): HA 2.347 2.347 4.264 -1.917 RESID 206 (R): C 178.458 178.458 178.727 -0.269 RESID 206 (R): CA 60.100 60.100 59.040 1.060 RESID 206 (R): CB 31.317 31.317 29.830 1.487 RESID 206 (R): H 7.856 7.856 7.483 0.373 RESID 207 (S): N 113.946 113.946 112.859 1.087 RESID 207 (S): HA 4.142 4.142 4.354 -0.212 RESID 207 (S): C 176.074 176.074 175.917 0.157 RESID 207 (S): CA 62.047 62.047 60.382 1.665 RESID 207 (S): CB 64.679 64.679 62.852 1.827 RESID 207 (S): H 7.454 7.454 7.420 0.034 RESID 208 (L): N 122.148 122.148 121.922 0.226 RESID 208 (L): HA 3.798 3.798 4.048 -0.250 RESID 208 (L): C 177.749 177.749 178.672 -0.923 RESID 208 (L): CA 58.072 58.072 57.524 0.548 RESID 208 (L): CB 43.456 43.456 41.828 1.628 RESID 208 (L): H 7.551 7.551 7.458 0.093 RESID 209 (F): N 118.533 118.533 116.210 2.323 RESID 209 (F): HA 4.463 4.463 4.415 0.048 RESID 209 (F): C 176.401 176.401 176.647 -0.246 RESID 209 (F): CA 60.448 60.448 59.194 1.254 RESID 209 (F): CB 41.175 41.175 38.762 2.413 RESID 209 (F): H 7.777 7.777 7.525 0.252 RESID 210 (S): N 115.725 115.725 111.867 3.858 RESID 210 (S): HA 4.416 4.416 4.524 -0.108 RESID 210 (S): C 175.089 175.089 174.390 0.699 RESID 210 (S): CA 60.629 60.629 58.256 2.373 RESID 210 (S): CB 65.265 65.265 63.585 1.680 RESID 210 (S): H 7.880 7.880 7.599 0.281 RESID 211 (E): N 122.913 122.913 122.368 0.545 RESID 211 (E): HA 4.246 4.246 4.526 -0.280 RESID 211 (E): C 177.126 177.126 176.181 0.945 RESID 211 (E): CA 58.603 58.603 55.839 2.764 RESID 211 (E): CB 31.587 31.587 30.370 1.217 RESID 211 (E): H 8.313 8.313 7.593 0.720 RESID 212 (E): N 120.869 120.869 124.344 -3.475 RESID 212 (E): HA 4.237 4.237 4.225 0.012 RESID 212 (E): C 177.072 177.072 176.336 0.736 RESID 212 (E): CA 58.682 58.682 56.914 1.768 RESID 212 (E): CB 31.542 31.542 30.129 1.413 RESID 212 (E): H 8.255 8.255 8.764 -0.509 RESID 213 (A): N 124.270 124.270 124.017 0.253 RESID 213 (A): HA 4.226 4.226 4.411 -0.185 RESID 213 (A): C 178.127 178.127 176.034 2.093 RESID 213 (A): CA 54.430 54.430 52.295 2.135 RESID 213 (A): CB 20.229 20.229 18.547 1.683 RESID 213 (A): H 8.179 8.179 7.980 0.199 RESID 214 (A): N 122.462 122.462 124.973 -2.511 RESID 214 (A): HA 4.312 4.312 4.590 -0.278 RESID 214 (A): C 178.006 178.006 176.259 1.747 RESID 214 (A): CA 54.214 54.214 51.587 2.627 RESID 214 (A): CB 20.391 20.391 21.359 -0.968 RESID 214 (A): H 8.111 8.111 8.016 0.095 RESID 215 (N): N 117.716 117.716 116.430 1.286 RESID 215 (N): HA 4.660 4.660 4.462 0.198 RESID 215 (N): C 175.710 175.710 174.798 0.912 RESID 215 (N): CA 54.819 54.819 53.677 1.142 RESID 215 (N): CB 40.395 40.395 37.370 3.025 RESID 215 (N): H 8.249 8.249 8.908 -0.659 RESID 216 (E): N 121.563 121.563 116.209 5.354 RESID 216 (E): HA 4.244 4.244 4.247 -0.003 RESID 216 (E): C 176.856 176.856 176.514 0.342 RESID 216 (E): CA 58.160 58.160 56.778 1.382 RESID 216 (E): CB 31.800 31.800 30.382 1.418 RESID 216 (E): H 8.306 8.306 8.481 -0.175 RESID 217 (E): N 121.915 121.915 119.662 2.253 RESID 217 (E): HA 4.233 4.233 4.382 -0.149 RESID 217 (E): C 177.015 177.015 175.670 1.345 RESID 217 (E): CA 58.421 58.421 56.753 1.668 RESID 217 (E): CB 31.490 31.490 30.581 0.909 RESID 217 (E): H 8.368 8.368 8.329 0.039 RESID 218 (K): N 122.104 122.104 121.553 0.551 RESID 218 (K): HA 4.330 4.330 4.870 -0.540 RESID 218 (K): C 177.018 177.018 176.467 0.551 RESID 218 (K): CA 57.988 57.988 55.510 2.478 RESID 218 (K): CB 34.350 34.350 31.873 2.477 RESID 218 (K): H 8.280 8.280 8.395 -0.115 RESID 219 (S): N 116.631 116.631 119.430 -2.799 RESID 219 (S): HA 4.406 4.406 4.474 -0.068 RESID 219 (S): C 174.738 174.738 174.479 0.259 RESID 219 (S): CA 60.021 60.021 60.585 -0.564 RESID 219 (S): CB 65.267 65.267 63.718 1.549 RESID 219 (S): H 8.283 8.283 8.886 -0.603 RESID 220 (A): N 125.911 125.911 121.576 4.335 RESID 220 (A): HA 4.324 4.324 4.452 -0.128 RESID 220 (A): C 177.791 177.791 175.897 1.894 RESID 220 (A): CA 54.145 54.145 52.638 1.507 RESID 220 (A): CB 20.591 20.591 19.410 1.181 RESID 220 (A): H 8.302 8.302 8.182 0.120 RESID 221 (A): N 122.782 122.782 121.119 1.663 RESID 221 (A): HA 4.309 4.309 4.709 -0.400 RESID 221 (A): C 178.245 178.245 177.729 0.516 RESID 221 (A): CA 54.262 54.262 51.842 2.420 RESID 221 (A): CB 20.620 20.620 20.005 0.615 RESID 221 (A): H 8.210 8.210 7.599 0.611 RESID 222 (T): N 112.645 112.645 116.280 -3.635 RESID 222 (T): HA 3.899 3.899 4.039 -0.140 RESID 222 (T): C 174.483 174.483 175.153 -0.670 RESID 222 (T): CA 63.151 63.151 65.780 -2.629 RESID 222 (T): CB 71.228 71.228 69.090 2.138 RESID 222 (T): H 7.998 7.998 8.803 -0.805 RESID 223 (A): N 125.917 125.917 119.327 6.590 RESID 223 (A): HA 3.891 3.891 4.569 -0.678 RESID 223 (A): C 177.895 177.895 175.567 2.328 RESID 223 (A): CA 53.927 53.927 51.928 1.999 RESID 223 (A): CB 20.693 20.693 20.047 0.646 RESID 223 (A): H 8.181 8.181 8.276 -0.095 RESID 224 (E): N 119.990 119.990 118.414 1.576 RESID 224 (E): HA 4.251 4.251 4.469 -0.218 RESID 224 (E): C 176.798 176.798 174.689 2.109 RESID 224 (E): CA 57.788 57.788 54.904 2.884 RESID 224 (E): CB 31.642 31.642 31.392 0.250 RESID 224 (E): H 8.310 8.310 8.307 0.003 RESID 225 (K): N 122.724 122.724 121.646 1.078 RESID 225 (K): HA 4.335 4.335 4.341 -0.006 RESID 225 (K): C 175.295 175.295 175.556 -0.261 RESID 225 (K): CA 57.750 57.750 56.154 1.596 RESID 225 (K): CB 34.542 34.542 31.283 3.259 RESID 225 (K): H 8.305 8.305 8.624 -0.319 RESID 226 (N): N 125.816 125.816 119.596 6.220 RESID 226 (N): HA 4.344 4.344 4.617 -0.273 RESID 226 (N): C 179.528 179.528 175.114 4.414 RESID 226 (N): CA 55.994 55.994 53.973 2.021 RESID 226 (N): CB 41.905 41.905 39.411 2.494 RESID 226 (N): H 8.062 8.062 7.950 0.112 RESID 228 (T): HA 4.276 4.276 4.177 0.099 RESID 228 (T): C 174.370 174.370 174.640 -0.270 RESID 228 (T): CA 63.277 63.277 63.346 -0.069 RESID 228 (T): CB 71.182 71.182 69.378 1.804 RESID 229 (I): N 126.027 126.027 121.234 4.793 RESID 229 (I): HA 4.452 4.452 4.657 -0.205 RESID 229 (I): C 178.025 178.025 174.328 3.697 RESID 229 (I): CA 60.050 60.050 58.335 1.715 RESID 229 (I): CB 40.141 40.141 39.781 0.360 RESID 229 (I): H 8.511 8.511 7.773 0.738 RESID 230 (P): HA 4.374 4.374 4.570 -0.196 RESID 230 (P): C 177.348 177.348 176.864 0.484 RESID 230 (P): CA 65.121 65.121 63.031 2.090 RESID 230 (P): CB 33.446 33.446 33.093 0.353 RESID 231 (G): N 109.510 109.510 107.699 1.811 RESID 231 (G): C 174.036 174.036 173.197 0.839 RESID 231 (G): CA 46.704 46.704 44.785 1.919 RESID 231 (G): H 8.449 8.449 7.880 0.569 RESID 232 (F): N 120.159 120.159 122.657 -2.498 RESID 232 (F): HA 4.549 4.549 4.865 -0.316 RESID 232 (F): C 175.554 175.554 173.754 1.800 RESID 232 (F): CA 59.382 59.382 56.854 2.528 RESID 232 (F): CB 41.332 41.332 40.774 0.558 RESID 232 (F): H 8.027 8.027 7.821 0.206 RESID 233 (Q): N 122.826 122.826 126.240 -3.414 RESID 233 (Q): C 175.121 175.121 175.073 0.048 RESID 233 (Q): CA 56.979 56.979 55.424 1.555 RESID 233 (Q): CB 31.049 31.049 29.166 1.883 RESID 233 (Q): H 8.244 8.244 8.299 -0.055 RESID 234 (Q): N 122.191 122.191 125.286 -3.095 RESID 234 (Q): HA 4.241 4.241 3.816 0.425 RESID 234 (Q): C 175.406 175.406 175.856 -0.450 RESID 234 (Q): CA 57.204 57.204 57.130 0.074 RESID 234 (Q): CB 31.589 31.589 28.613 2.977 RESID 234 (Q): H 8.302 8.302 8.718 -0.416 RESID 235 (A): N 126.651 126.651 119.790 6.861 RESID 235 (A): HA 4.369 4.369 4.544 -0.175 RESID 235 (A): C 176.730 176.730 177.361 -0.631 RESID 235 (A): CA 53.867 53.867 52.283 1.583 RESID 235 (A): CB 20.976 20.976 18.990 1.986 RESID 235 (A): H 8.419 8.419 8.299 0.120 N HA C CA CB H RESID 108 (E): 0.756 -0.137 0.585 2.667 2.099 0.372 RESID 109 (A): -3.400 -0.273 0.364 2.131 0.322 0.026 RESID 110 (V): 1.104 0.110 0.783 0.636 1.953 0.104 RESID 111 (M): -1.750 -1.329 0.848 3.455 2.765 -0.250 RESID 112 (E): -0.750 -0.130 -0.947 2.622 1.586 0.968 RESID 113 (D): -1.298 -0.005 -0.459 1.353 1.445 -0.550 RESID 114 (V): -0.159 0.183 -1.803 0.535 1.822 0.063 RESID 115 (L): -3.610 -0.086 1.107 0.135 0.742 -0.034 RESID 116 (R): -2.026 0.275 1.173 0.469 0.767 0.066 RESID 117 (P): ----- 0.206 2.515 1.623 1.681 ----- RESID 118 (L): -2.991 0.005 -1.527 1.839 1.526 -0.314 RESID 119 (E): 0.753 -0.073 1.324 1.104 1.903 0.027 RESID 120 (Q): 0.982 -0.471 -0.584 1.210 1.187 0.945 RESID 121 (A): -1.026 0.086 -0.306 1.558 0.162 0.230 RESID 122 (L): -2.027 -0.023 0.221 1.677 0.441 -0.148 RESID 123 (E): 1.456 0.095 0.854 1.483 0.917 -0.530 RESID 124 (D): -1.922 -0.112 -0.067 1.603 0.956 0.589 RESID 125 (C): -2.987 0.351 -1.035 -0.717 0.607 -0.004 RESID 126 (R): 2.370 0.135 0.038 2.305 0.912 -0.645 RESID 127 (G): 5.323 ----- -1.377 0.701 ----- 1.435 RESID 128 (H): -1.277 -0.120 0.079 3.715 2.798 0.133 RESID 129 (T): 2.337 -0.443 -2.312 3.284 2.241 -0.165 RESID 130 (R): 5.289 -0.100 1.285 0.222 2.237 0.122 RESID 131 (K): ----- -0.717 2.657 7.335 2.249 ----- RESID 132 (Q): -1.617 0.250 2.834 3.006 2.010 1.205 RESID 133 (V): 3.347 0.151 0.888 1.178 2.707 -1.544 RESID 134 (C): 2.157 -0.133 0.105 3.318 0.498 -0.053 RESID 135 (D): -1.761 0.067 0.554 0.754 0.121 0.965 RESID 136 (D): 1.707 0.074 -0.309 1.938 2.383 -0.308 RESID 137 (I): -0.247 -0.289 0.130 3.913 0.946 0.590 RESID 138 (S): -1.146 -0.146 1.072 2.439 4.671 0.335 RESID 139 (R): -0.778 0.093 0.766 2.049 1.553 -0.344 RESID 140 (R): 0.193 0.049 0.087 2.456 1.590 0.537 RESID 141 (L): -1.425 -0.106 0.911 1.452 0.527 0.755 RESID 142 (A): 0.181 0.219 1.044 1.447 0.984 -0.110 RESID 143 (L): 0.817 -0.007 0.360 1.711 1.476 0.194 RESID 144 (L): 2.979 0.045 -1.075 2.166 -0.299 0.412 RESID 145 (Q): 0.393 -0.074 -1.637 2.146 0.756 0.402 RESID 146 (E): -0.154 0.017 1.700 1.913 2.343 0.243 RESID 147 (Q): -0.254 -0.153 -0.148 2.407 1.417 0.213 RESID 148 (W): 0.877 -0.360 3.649 1.661 -0.227 0.909 RESID 149 (A): 3.667 0.046 -0.098 2.215 1.088 0.960 RESID 150 (G): 22.253 ----- -1.318 0.955 ----- 0.094 RESID 151 (G): -0.341 ----- 1.535 3.347 ----- -0.258 RESID 152 (K): -0.712 0.416 0.184 0.631 4.526 0.626 RESID 153 (L): -1.266 0.842 -0.948 -1.154 1.999 0.485 RESID 154 (S): 6.786 -0.039 -1.185 0.288 2.264 1.959 RESID 155 (I): -3.775 -0.041 -1.700 1.956 0.813 0.098 RESID 156 (P): ----- 0.070 0.580 1.146 1.658 ----- RESID 157 (V): -1.170 -0.466 -0.443 1.910 1.852 -1.336 RESID 158 (K): -0.771 -0.273 0.122 2.394 2.352 0.178 RESID 159 (K): -3.025 -0.046 0.849 1.623 1.893 0.691 RESID 160 (R): -0.706 -0.003 -0.173 2.246 1.930 -0.210 RESID 161 (M): -1.019 0.619 1.362 -0.261 -1.659 0.307 RESID 162 (A): 0.300 0.015 0.499 2.008 0.676 0.216 RESID 163 (L): 0.729 0.177 -0.333 1.938 1.185 0.073 RESID 164 (L): 2.134 -0.185 1.258 4.733 1.488 1.423 RESID 165 (V): -1.452 0.190 0.040 2.158 1.532 0.867 RESID 166 (Q): 6.723 0.079 0.915 1.709 1.496 0.318 RESID 167 (E): 1.038 0.381 0.445 2.387 1.050 0.703 RESID 168 (L): 0.733 -0.420 3.508 3.235 2.278 0.648 RESID 169 (S): 3.779 -0.208 0.449 3.755 0.660 1.012 RESID 170 (S): -3.261 -0.192 -0.988 2.736 0.219 -0.196 RESID 171 (H): -6.689 -1.415 -1.018 0.842 -1.003 -1.032 RESID 172 (R): -1.141 -0.068 0.905 2.503 0.847 0.580 RESID 173 (W): -1.402 -0.287 0.938 0.323 2.328 -0.842 RESID 174 (D): -3.081 -0.063 0.578 1.340 0.922 0.073 RESID 175 (A): 2.000 -0.025 1.973 1.883 1.222 -0.114 RESID 176 (A): 0.612 -0.068 0.217 2.178 0.456 0.293 RESID 177 (D): 0.216 0.002 1.282 2.662 1.591 0.952 RESID 178 (D): -1.105 -0.056 0.892 1.398 1.386 0.615 RESID 179 (I): 5.835 -0.090 -0.814 2.442 2.035 0.265 RESID 180 (H): 3.198 0.010 -1.472 1.102 -0.235 0.337 RESID 181 (R): 1.186 -0.731 0.236 1.808 1.296 0.030 RESID 182 (S): -0.155 -0.101 1.240 1.004 0.667 0.296 RESID 183 (L): 2.177 -0.031 -0.203 2.353 2.121 0.167 RESID 184 (M): -0.566 -0.163 -0.898 0.285 0.844 -1.008 RESID 185 (V): 4.912 -0.277 1.690 2.931 2.305 -0.333 RESID 186 (D): -3.071 -0.212 0.568 2.462 0.207 0.347 RESID 187 (H): -1.664 0.229 1.349 1.103 1.291 -0.609 RESID 188 (V): 0.849 -0.006 0.613 3.399 0.507 -1.037 RESID 189 (T): 0.970 -0.024 0.161 0.489 1.257 -0.223 RESID 190 (E): -0.685 0.354 1.143 0.552 4.592 -0.868 RESID 191 (V): 18.783 0.888 1.724 0.666 2.080 0.051 RESID 192 (S): -0.827 -0.077 0.892 2.777 ----- 0.461 RESID 193 (Q): -0.091 -0.135 0.135 2.871 1.709 0.343 RESID 194 (W): -4.989 0.002 2.165 0.742 3.901 -0.256 RESID 195 (M): 3.679 0.213 0.065 0.510 -0.047 0.746 RESID 196 (V): -0.717 -0.060 -0.444 1.487 2.251 0.006 RESID 197 (G): 22.490 ----- -2.430 0.962 ----- -0.429 RESID 198 (V): 0.369 -0.227 -0.857 1.483 1.196 -1.204 RESID 199 (K): 0.608 -0.558 0.584 2.283 1.842 0.831 RESID 200 (R): -2.519 0.159 -0.697 -0.663 1.042 0.138 RESID 201 (L): 0.891 -0.028 -0.688 1.910 2.003 0.643 RESID 202 (I): 0.522 -0.193 -0.953 4.753 4.156 0.539 RESID 203 (A): -1.403 -0.245 1.180 1.806 1.360 -0.258 RESID 204 (E): 0.222 -0.202 0.821 1.733 1.824 1.118 RESID 205 (K): 1.442 0.109 -0.487 0.173 -0.167 0.578 RESID 206 (R): 1.885 -1.917 -0.269 1.060 1.487 0.373 RESID 207 (S): 1.087 -0.212 0.157 1.665 1.827 0.034 RESID 208 (L): 0.226 -0.250 -0.923 0.548 1.628 0.093 RESID 209 (F): 2.323 0.048 -0.246 1.254 2.413 0.252 RESID 210 (S): 3.858 -0.108 0.699 2.373 1.680 0.281 RESID 211 (E): 0.545 -0.280 0.945 2.764 1.217 0.720 RESID 212 (E): -3.475 0.012 0.736 1.768 1.413 -0.509 RESID 213 (A): 0.253 -0.185 2.093 2.135 1.683 0.199 RESID 214 (A): -2.511 -0.278 1.747 2.627 -0.968 0.095 RESID 215 (N): 1.286 0.198 0.912 1.142 3.025 -0.659 RESID 216 (E): 5.354 -0.003 0.342 1.382 1.418 -0.175 RESID 217 (E): 2.253 -0.149 1.345 1.668 0.909 0.039 RESID 218 (K): 0.551 -0.540 0.551 2.478 2.477 -0.115 RESID 219 (S): -2.799 -0.068 0.259 -0.564 1.549 -0.603 RESID 220 (A): 4.335 -0.128 1.894 1.507 1.181 0.120 RESID 221 (A): 1.663 -0.400 0.516 2.420 0.615 0.611 RESID 222 (T): -3.635 -0.140 -0.670 -2.629 2.138 -0.805 RESID 223 (A): 6.590 -0.678 2.328 1.999 0.646 -0.095 RESID 224 (E): 1.576 -0.218 2.109 2.884 0.250 0.003 RESID 225 (K): 1.078 -0.006 -0.261 1.596 3.259 -0.319 RESID 226 (N): 6.220 -0.273 4.414 2.021 2.494 0.112 RESID 228 (T): ----- 0.099 -0.270 -0.069 1.804 ----- RESID 229 (I): 4.793 -0.205 3.697 1.715 0.360 0.738 RESID 230 (P): ----- -0.196 0.484 2.090 0.353 ----- RESID 231 (G): 1.811 ----- 0.839 1.919 ----- 0.569 RESID 232 (F): -2.498 -0.316 1.800 2.528 0.558 0.206 RESID 233 (Q): -3.414 ----- 0.048 1.555 1.883 -0.055 RESID 234 (Q): -3.095 0.425 -0.450 0.074 2.977 -0.416 RESID 235 (A): 6.861 -0.175 -0.631 1.583 1.986 0.120 DATA CS_STAT_INFO N RMS: 4.255 ppm Count: 122 Average Difference: -0.861 +/- 4.184 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 132 Average Difference: 0.078 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.271 ppm Count: 128 Average Difference: -0.422 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 2.118 ppm Count: 128 Average Difference: -1.731 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.789 ppm Count: 122 Average Difference: -1.441 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 122 Average Difference: -0.144 +/- 0.580 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.517 -0.038 RESID 107 (S): C 174.351 174.351 174.347 0.004 RESID 107 (S): CA 59.866 59.866 59.448 0.418 RESID 107 (S): CB 65.266 65.266 63.855 1.411 RESID 108 (E): N 122.541 122.541 120.675 1.866 RESID 108 (E): HA 4.347 4.347 4.464 -0.117 RESID 108 (E): C 175.869 175.869 174.652 1.217 RESID 108 (E): CA 57.652 57.652 55.568 2.084 RESID 108 (E): CB 31.700 31.700 31.871 -0.171 RESID 108 (E): H 8.574 8.574 7.791 0.783 RESID 109 (A): N 125.664 125.664 126.484 -0.820 RESID 109 (A): HA 4.368 4.368 4.725 -0.357 RESID 109 (A): C 177.197 177.197 176.553 0.644 RESID 109 (A): CA 53.810 53.810 51.540 2.270 RESID 109 (A): CB 20.751 20.751 20.504 0.247 RESID 109 (A): H 8.410 8.410 8.329 0.081 RESID 110 (V): N 120.724 120.724 122.269 -1.545 RESID 110 (V): HA 4.335 4.335 4.201 0.134 RESID 110 (V): C 176.849 176.849 176.376 0.473 RESID 110 (V): CA 62.790 62.790 62.013 0.777 RESID 110 (V): CB 34.768 34.768 32.706 2.062 RESID 110 (V): H 8.473 8.473 8.657 -0.184 RESID 111 (M): N 125.208 125.208 127.766 -2.558 RESID 111 (M): HA 2.226 2.226 3.333 -1.107 RESID 111 (M): C 178.030 178.030 177.302 0.728 RESID 111 (M): CA 60.974 60.974 58.368 2.606 RESID 111 (M): CB 34.197 34.197 32.024 2.173 RESID 111 (M): H 8.509 8.509 8.691 -0.182 RESID 112 (E): N 118.056 118.056 120.038 -1.982 RESID 112 (E): HA 3.732 3.732 3.968 -0.236 RESID 112 (E): C 177.388 177.388 177.892 -0.504 RESID 112 (E): CA 62.098 62.098 59.518 2.580 RESID 112 (E): CB 30.496 30.496 28.422 2.074 RESID 112 (E): H 9.397 9.397 8.507 0.890 RESID 113 (D): N 117.095 117.095 117.194 -0.099 RESID 113 (D): HA 4.385 4.385 4.434 -0.049 RESID 113 (D): C 176.742 176.742 177.210 -0.468 RESID 113 (D): CA 57.619 57.619 56.083 1.536 RESID 113 (D): CB 42.069 42.069 40.577 1.492 RESID 113 (D): H 7.231 7.231 8.245 -1.014 RESID 114 (V): N 118.549 118.549 118.547 0.002 RESID 114 (V): HA 3.963 3.963 3.701 0.262 RESID 114 (V): C 175.643 175.643 177.164 -1.521 RESID 114 (V): CA 65.371 65.371 65.647 -0.276 RESID 114 (V): CB 33.922 33.922 32.018 1.904 RESID 114 (V): H 7.214 7.214 7.153 0.061 RESID 115 (L): N 117.461 117.461 120.152 -2.691 RESID 115 (L): HA 3.890 3.890 3.944 -0.054 RESID 115 (L): C 178.973 178.973 178.367 0.606 RESID 115 (L): CA 57.497 57.497 57.966 -0.469 RESID 115 (L): CB 42.311 42.311 41.324 0.987 RESID 115 (L): H 8.019 8.019 8.117 -0.098 RESID 116 (R): N 117.365 117.365 120.502 -3.137 RESID 116 (R): HA 4.292 4.292 4.441 -0.149 RESID 116 (R): C 176.509 176.509 175.571 0.938 RESID 116 (R): CA 62.423 62.423 59.791 2.632 RESID 116 (R): CB 28.327 28.327 27.718 0.609 RESID 116 (R): H 7.882 7.882 7.573 0.309 RESID 117 (P): HA 4.434 4.434 4.336 0.098 RESID 117 (P): C 180.558 180.558 178.330 2.228 RESID 117 (P): CA 66.904 66.904 65.118 1.786 RESID 117 (P): CB 32.861 32.861 31.162 1.699 RESID 118 (L): N 117.046 117.046 120.136 -3.090 RESID 118 (L): HA 4.060 4.060 4.159 -0.099 RESID 118 (L): C 177.453 177.453 178.550 -1.097 RESID 118 (L): CA 59.318 59.318 57.493 1.825 RESID 118 (L): CB 42.719 42.719 41.577 1.142 RESID 118 (L): H 6.990 6.990 7.364 -0.374 RESID 119 (E): N 119.211 119.211 118.382 0.829 RESID 119 (E): HA 3.789 3.789 3.902 -0.113 RESID 119 (E): C 180.390 180.390 178.963 1.427 RESID 119 (E): CA 60.926 60.926 59.171 1.755 RESID 119 (E): CB 30.835 30.835 28.950 1.885 RESID 119 (E): H 8.451 8.451 8.474 -0.023 RESID 120 (Q): N 119.767 119.767 118.839 0.928 RESID 120 (Q): HA 3.981 3.981 4.426 -0.445 RESID 120 (Q): C 177.214 177.214 178.004 -0.790 RESID 120 (Q): CA 59.674 59.674 57.941 1.732 RESID 120 (Q): CB 29.900 29.900 28.690 1.210 RESID 120 (Q): H 8.579 8.579 7.649 0.930 RESID 121 (A): N 121.251 121.251 122.499 -1.248 RESID 121 (A): HA 4.302 4.302 4.292 0.010 RESID 121 (A): C 179.006 179.006 179.042 -0.036 RESID 121 (A): CA 56.106 56.106 54.473 1.633 RESID 121 (A): CB 18.796 18.796 18.893 -0.097 RESID 121 (A): H 7.896 7.896 7.598 0.298 RESID 122 (L): N 118.681 118.681 119.374 -0.693 RESID 122 (L): HA 4.023 4.023 3.999 0.024 RESID 122 (L): C 178.678 178.678 178.756 -0.078 RESID 122 (L): CA 59.430 59.430 57.598 1.832 RESID 122 (L): CB 42.169 42.169 41.766 0.403 RESID 122 (L): H 7.949 7.949 7.666 0.283 RESID 123 (E): N 119.947 119.947 117.875 2.072 RESID 123 (E): HA 3.991 3.991 3.939 0.052 RESID 123 (E): C 179.753 179.753 178.205 1.548 RESID 123 (E): CA 60.882 60.882 59.096 1.786 RESID 123 (E): CB 29.848 29.848 29.198 0.650 RESID 123 (E): H 7.969 7.969 7.923 0.046 RESID 124 (D): N 118.471 118.471 118.771 -0.300 RESID 124 (D): HA 4.354 4.354 4.515 -0.161 RESID 124 (D): C 177.642 177.642 177.589 0.053 RESID 124 (D): CA 58.225 58.225 56.417 1.808 RESID 124 (D): CB 42.086 42.086 41.465 0.621 RESID 124 (D): H 8.294 8.294 7.574 0.720 RESID 125 (C): N 115.072 115.072 117.615 -2.543 RESID 125 (C): HA 4.285 4.285 4.304 -0.019 RESID 125 (C): C 176.051 176.051 175.379 0.672 RESID 125 (C): CA 63.028 63.028 60.299 2.729 RESID 125 (C): CB 28.398 28.398 28.804 -0.406 RESID 125 (C): H 7.616 7.616 7.461 0.155 RESID 126 (R): N 122.228 122.228 121.130 1.098 RESID 126 (R): HA 4.186 4.186 3.985 0.201 RESID 126 (R): C 177.484 177.484 176.623 0.861 RESID 126 (R): CA 60.709 60.709 58.127 2.582 RESID 126 (R): CB 30.886 30.886 30.242 0.644 RESID 126 (R): H 7.728 7.728 8.194 -0.466 RESID 127 (G): N 110.838 110.838 106.352 4.486 RESID 127 (G): C 173.625 173.625 173.514 0.111 RESID 127 (G): CA 46.604 46.604 44.653 1.951 RESID 127 (G): H 8.899 8.899 7.990 0.909 RESID 128 (H): N 118.865 118.865 122.743 -3.878 RESID 128 (H): HA 4.622 4.622 4.358 0.264 RESID 128 (H): C 174.621 174.621 176.753 -2.132 RESID 128 (H): CA 58.533 58.533 57.215 1.318 RESID 128 (H): CB 32.277 32.277 29.719 2.558 RESID 128 (H): H 7.950 7.950 8.532 -0.582 RESID 129 (T): N 120.772 120.772 119.149 1.623 RESID 129 (T): HA 4.070 4.070 4.127 -0.057 RESID 129 (T): C 173.494 173.494 175.704 -2.210 RESID 129 (T): CA 64.464 64.464 64.383 0.081 RESID 129 (T): CB 70.755 70.755 69.255 1.500 RESID 129 (T): H 8.298 8.298 8.471 -0.173 RESID 130 (R): N 126.026 126.026 120.835 5.191 RESID 130 (R): HA 4.143 4.143 4.533 -0.390 RESID 130 (R): C 178.098 178.098 175.797 2.301 RESID 130 (R): CA 58.467 58.467 56.486 1.981 RESID 130 (R): CB 32.071 32.071 31.473 0.598 RESID 130 (R): H 8.682 8.682 8.560 0.122 RESID 131 (K): HA 3.850 3.850 4.416 -0.566 RESID 131 (K): C 177.640 177.640 175.817 1.823 RESID 131 (K): CA 62.341 62.341 56.828 5.513 RESID 131 (K): CB 34.132 34.132 33.670 0.462 RESID 132 (Q): N 115.737 115.737 122.007 -6.270 RESID 132 (Q): HA 4.087 4.087 3.992 0.095 RESID 132 (Q): C 178.892 178.892 175.113 3.779 RESID 132 (Q): CA 60.988 60.988 58.378 2.610 RESID 132 (Q): CB 29.818 29.818 28.077 1.741 RESID 132 (Q): H 9.043 9.043 9.180 -0.137 RESID 133 (V): N 119.048 119.048 119.705 -0.657 RESID 133 (V): HA 3.836 3.836 3.698 0.138 RESID 133 (V): C 178.466 178.466 177.385 1.081 RESID 133 (V): CA 66.668 66.668 66.699 -0.031 RESID 133 (V): CB 33.027 33.027 31.287 1.740 RESID 133 (V): H 6.906 6.906 7.959 -1.053 RESID 134 (C): N 118.609 118.609 116.544 2.065 RESID 134 (C): HA 3.921 3.921 3.984 -0.063 RESID 134 (C): C 176.533 176.533 176.297 0.236 RESID 134 (C): CA 65.595 65.595 62.102 3.493 RESID 134 (C): CB 27.855 27.855 26.792 1.063 RESID 134 (C): H 7.766 7.766 8.612 -0.846 RESID 135 (D): N 119.650 119.650 121.888 -2.238 RESID 135 (D): HA 4.356 4.356 4.328 0.028 RESID 135 (D): C 178.622 178.622 177.867 0.755 RESID 135 (D): CA 58.458 58.458 57.726 0.732 RESID 135 (D): CB 41.014 41.014 40.306 0.708 RESID 135 (D): H 8.955 8.955 7.975 0.980 RESID 136 (D): N 121.599 121.599 121.301 0.298 RESID 136 (D): HA 4.483 4.483 4.457 0.026 RESID 136 (D): C 178.367 178.367 178.721 -0.354 RESID 136 (D): CA 59.253 59.253 57.173 2.080 RESID 136 (D): CB 43.268 43.268 41.249 2.019 RESID 136 (D): H 7.593 7.593 8.093 -0.500 RESID 137 (I): N 118.951 118.951 119.770 -0.819 RESID 137 (I): HA 3.475 3.475 3.800 -0.325 RESID 137 (I): C 178.280 178.280 178.349 -0.069 RESID 137 (I): CA 68.576 68.576 64.301 4.275 RESID 137 (I): CB 39.050 39.050 36.642 2.408 RESID 137 (I): H 8.427 8.427 8.171 0.256 RESID 138 (S): N 114.230 114.230 114.795 -0.565 RESID 138 (S): HA 4.039 4.039 4.181 -0.142 RESID 138 (S): C 177.587 177.587 176.456 1.131 RESID 138 (S): CA 63.972 63.972 62.179 1.793 RESID 138 (S): CB 67.648 67.648 63.058 4.590 RESID 138 (S): H 8.703 8.703 8.065 0.638 RESID 139 (R): N 120.733 120.733 120.031 0.702 RESID 139 (R): HA 4.165 4.165 4.203 -0.038 RESID 139 (R): C 179.544 179.544 178.582 0.962 RESID 139 (R): CA 60.826 60.826 58.717 2.109 RESID 139 (R): CB 31.689 31.689 29.787 1.902 RESID 139 (R): H 7.910 7.910 7.372 0.538 RESID 140 (R): N 119.560 119.560 120.081 -0.521 RESID 140 (R): HA 4.279 4.279 4.197 0.082 RESID 140 (R): C 178.626 178.626 178.590 0.036 RESID 140 (R): CA 60.440 60.440 57.744 2.696 RESID 140 (R): CB 31.195 31.195 29.224 1.971 RESID 140 (R): H 8.158 8.158 8.019 0.139 RESID 141 (L): N 119.240 119.240 120.959 -1.719 RESID 141 (L): HA 4.029 4.029 3.999 0.030 RESID 141 (L): C 179.120 179.120 177.990 1.130 RESID 141 (L): CA 58.958 58.958 57.870 1.088 RESID 141 (L): CB 41.783 41.783 41.590 0.193 RESID 141 (L): H 8.920 8.920 8.079 0.841 RESID 142 (A): N 121.973 121.973 121.309 0.664 RESID 142 (A): HA 4.190 4.190 4.193 -0.003 RESID 142 (A): C 180.545 180.545 179.554 0.991 RESID 142 (A): CA 56.403 56.403 54.707 1.696 RESID 142 (A): CB 18.985 18.985 18.312 0.673 RESID 142 (A): H 7.927 7.927 7.515 0.412 RESID 143 (L): N 120.856 120.856 119.629 1.227 RESID 143 (L): HA 3.970 3.970 4.078 -0.108 RESID 143 (L): C 178.453 178.453 178.420 0.033 RESID 143 (L): CA 59.113 59.113 57.492 1.621 RESID 143 (L): CB 43.463 43.463 41.949 1.514 RESID 143 (L): H 7.592 7.592 7.621 -0.029 RESID 144 (L): N 122.265 122.265 119.214 3.051 RESID 144 (L): HA 3.045 3.045 2.961 0.084 RESID 144 (L): C 177.353 177.353 178.137 -0.784 RESID 144 (L): CA 59.832 59.832 57.741 2.091 RESID 144 (L): CB 41.243 41.243 41.259 -0.016 RESID 144 (L): H 7.753 7.753 7.687 0.066 RESID 145 (Q): N 118.220 118.220 117.425 0.795 RESID 145 (Q): HA 3.776 3.776 3.875 -0.099 RESID 145 (Q): C 177.136 177.136 178.412 -1.276 RESID 145 (Q): CA 61.019 61.019 58.347 2.672 RESID 145 (Q): CB 29.422 29.422 28.483 0.939 RESID 145 (Q): H 8.016 8.016 7.922 0.094 RESID 146 (E): N 119.018 119.018 118.315 0.703 RESID 146 (E): HA 4.002 4.002 4.074 -0.072 RESID 146 (E): C 180.779 180.779 178.711 2.068 RESID 146 (E): CA 60.849 60.849 58.240 2.609 RESID 146 (E): CB 31.421 31.421 29.152 2.269 RESID 146 (E): H 8.170 8.170 8.009 0.161 RESID 147 (Q): N 120.239 120.239 120.786 -0.547 RESID 147 (Q): HA 3.983 3.983 4.180 -0.197 RESID 147 (Q): C 177.859 177.859 177.830 0.029 RESID 147 (Q): CA 60.919 60.919 58.495 2.424 RESID 147 (Q): CB 29.849 29.849 28.626 1.223 RESID 147 (Q): H 8.608 8.608 7.533 1.075 RESID 148 (W): N 121.895 121.895 119.923 1.972 RESID 148 (W): HA 3.992 3.992 4.392 -0.400 RESID 148 (W): C 181.352 181.352 176.945 4.407 RESID 148 (W): CA 61.600 61.600 60.135 1.465 RESID 148 (W): CB 29.397 29.397 29.250 0.147 RESID 148 (W): H 8.881 8.881 8.119 0.762 RESID 149 (A): N 123.550 123.550 120.388 3.162 RESID 149 (A): HA 4.339 4.339 4.538 -0.199 RESID 149 (A): C 179.414 179.414 179.011 0.403 RESID 149 (A): CA 56.420 56.420 53.744 2.676 RESID 149 (A): CB 19.553 19.553 19.163 0.390 RESID 149 (A): H 9.342 9.342 7.554 1.788 RESID 150 (G): N 128.876 128.876 106.016 22.860 RESID 150 (G): C 174.719 174.719 175.789 -1.070 RESID 150 (G): CA 46.410 46.410 45.359 1.050 RESID 150 (G): H 7.961 7.961 8.051 -0.090 RESID 151 (G): N 107.927 107.927 108.665 -0.738 RESID 151 (G): C 175.708 175.708 174.481 1.227 RESID 151 (G): CA 48.024 48.024 44.689 3.335 RESID 151 (G): H 7.792 7.792 7.556 0.236 RESID 152 (K): N 116.887 116.887 117.702 -0.815 RESID 152 (K): HA 4.340 4.340 3.847 0.493 RESID 152 (K): C 176.210 176.210 175.963 0.247 RESID 152 (K): CA 57.042 57.042 56.663 0.379 RESID 152 (K): CB 34.144 34.144 29.475 4.669 RESID 152 (K): H 8.222 8.222 7.772 0.450 RESID 153 (L): N 119.060 119.060 119.163 -0.103 RESID 153 (L): HA 4.848 4.848 4.221 0.627 RESID 153 (L): C 176.180 176.180 178.098 -1.918 RESID 153 (L): CA 54.428 54.428 54.793 -0.365 RESID 153 (L): CB 44.858 44.858 42.636 2.222 RESID 153 (L): H 8.009 8.009 7.934 0.075 RESID 154 (S): N 121.240 121.240 115.720 5.520 RESID 154 (S): HA 4.287 4.287 4.404 -0.117 RESID 154 (S): C 174.777 174.777 175.883 -1.106 RESID 154 (S): CA 59.173 59.173 58.181 0.992 RESID 154 (S): CB 66.026 66.026 63.921 2.105 RESID 154 (S): H 9.663 9.663 8.511 1.152 RESID 155 (I): N 120.889 120.889 124.054 -3.165 RESID 155 (I): HA 3.650 3.650 3.776 -0.126 RESID 155 (I): C 174.817 174.817 175.747 -0.930 RESID 155 (I): CA 68.001 68.001 66.408 1.593 RESID 155 (I): CB 37.115 37.115 35.196 1.919 RESID 155 (I): H 8.744 8.744 8.857 -0.113 RESID 156 (P): HA 4.222 4.222 4.135 0.087 RESID 156 (P): C 179.249 179.249 178.728 0.521 RESID 156 (P): CA 67.321 67.321 66.212 1.109 RESID 156 (P): CB 32.698 32.698 30.807 1.891 RESID 157 (V): N 116.081 116.081 116.839 -0.758 RESID 157 (V): HA 3.246 3.246 3.628 -0.382 RESID 157 (V): C 177.458 177.458 177.981 -0.523 RESID 157 (V): CA 67.830 67.830 66.332 1.498 RESID 157 (V): CB 32.736 32.736 31.073 1.663 RESID 157 (V): H 6.543 6.543 7.840 -1.297 RESID 158 (K): N 119.683 119.683 119.481 0.202 RESID 158 (K): HA 3.346 3.346 3.817 -0.471 RESID 158 (K): C 179.120 179.120 179.167 -0.047 RESID 158 (K): CA 62.091 62.091 59.482 2.609 RESID 158 (K): CB 33.906 33.906 31.675 2.231 RESID 158 (K): H 7.678 7.678 7.561 0.117 RESID 159 (K): N 117.028 117.028 119.844 -2.816 RESID 159 (K): HA 3.994 3.994 4.011 -0.017 RESID 159 (K): C 180.318 180.318 179.050 1.268 RESID 159 (K): CA 61.186 61.186 59.754 1.432 RESID 159 (K): CB 34.228 34.228 32.482 1.746 RESID 159 (K): H 8.481 8.481 7.882 0.599 RESID 160 (R): N 118.837 118.837 119.051 -0.214 RESID 160 (R): HA 4.111 4.111 4.107 0.004 RESID 160 (R): C 178.789 178.789 178.911 -0.122 RESID 160 (R): CA 60.886 60.886 57.933 2.953 RESID 160 (R): CB 31.761 31.761 29.756 2.005 RESID 160 (R): H 8.112 8.112 8.438 -0.326 RESID 161 (M): N 118.107 118.107 118.577 -0.470 RESID 161 (M): HA 4.886 4.886 4.396 0.490 RESID 161 (M): C 178.599 178.599 177.548 1.051 RESID 161 (M): CA 56.947 56.947 57.056 -0.110 RESID 161 (M): CB 30.642 30.642 32.130 -1.488 RESID 161 (M): H 8.642 8.642 8.294 0.348 RESID 162 (A): N 122.349 122.349 122.204 0.145 RESID 162 (A): HA 4.182 4.182 4.093 0.089 RESID 162 (A): C 180.324 180.324 179.408 0.916 RESID 162 (A): CA 56.796 56.796 55.077 1.719 RESID 162 (A): CB 18.756 18.756 18.226 0.530 RESID 162 (A): H 8.058 8.058 7.748 0.310 RESID 163 (L): N 119.486 119.486 118.943 0.543 RESID 163 (L): HA 4.197 4.197 4.024 0.173 RESID 163 (L): C 178.571 178.571 178.831 -0.260 RESID 163 (L): CA 59.049 59.049 57.892 1.157 RESID 163 (L): CB 42.902 42.902 41.440 1.462 RESID 163 (L): H 7.491 7.491 7.332 0.159 RESID 164 (L): N 122.488 122.488 119.940 2.548 RESID 164 (L): HA 3.829 3.829 4.005 -0.176 RESID 164 (L): C 179.708 179.708 178.155 1.553 RESID 164 (L): CA 62.588 62.588 57.694 4.894 RESID 164 (L): CB 43.391 43.391 41.322 2.069 RESID 164 (L): H 8.752 8.752 7.280 1.472 RESID 165 (V): N 115.510 115.510 118.068 -2.558 RESID 165 (V): HA 3.746 3.746 3.522 0.224 RESID 165 (V): C 178.030 178.030 177.861 0.169 RESID 165 (V): CA 68.299 68.299 66.685 1.614 RESID 165 (V): CB 32.984 32.984 31.234 1.750 RESID 165 (V): H 8.359 8.359 8.020 0.339 RESID 166 (Q): N 123.522 123.522 115.375 8.147 RESID 166 (Q): HA 4.123 4.123 4.179 -0.056 RESID 166 (Q): C 179.298 179.298 177.053 2.245 RESID 166 (Q): CA 60.447 60.447 57.651 2.796 RESID 166 (Q): CB 29.702 29.702 28.338 1.364 RESID 166 (Q): H 7.814 7.814 7.533 0.281 RESID 167 (E): N 119.540 119.540 117.845 1.695 RESID 167 (E): HA 4.568 4.568 4.321 0.247 RESID 167 (E): C 179.546 179.546 178.690 0.856 RESID 167 (E): CA 59.592 59.592 56.798 2.794 RESID 167 (E): CB 29.745 29.745 30.323 -0.578 RESID 167 (E): H 8.235 8.235 7.674 0.561 RESID 168 (L): N 120.668 120.668 120.584 0.084 RESID 168 (L): HA 3.742 3.742 3.893 -0.151 RESID 168 (L): C 180.824 180.824 177.366 3.458 RESID 168 (L): CA 59.810 59.810 56.948 2.862 RESID 168 (L): CB 44.339 44.339 42.236 2.103 RESID 168 (L): H 8.606 8.606 8.522 0.084 RESID 169 (S): N 116.809 116.809 112.068 4.741 RESID 169 (S): HA 4.171 4.171 4.315 -0.144 RESID 169 (S): C 174.826 174.826 174.465 0.361 RESID 169 (S): CA 62.924 62.924 59.184 3.740 RESID 169 (S): CB 64.451 64.451 63.576 0.875 RESID 169 (S): H 8.771 8.771 7.649 1.122 RESID 170 (S): N 114.550 114.550 117.222 -2.672 RESID 170 (S): HA 4.217 4.217 4.507 -0.290 RESID 170 (S): C 172.334 172.334 173.200 -0.866 RESID 170 (S): CA 59.713 59.713 56.995 2.718 RESID 170 (S): CB 64.736 64.736 64.473 0.263 RESID 170 (S): H 7.235 7.235 7.367 -0.132 RESID 171 (H): N 113.323 113.323 117.303 -3.980 RESID 171 (H): HA 2.083 2.083 4.317 -2.234 RESID 171 (H): C 173.019 173.019 175.442 -2.423 RESID 171 (H): CA 56.195 56.195 56.080 0.115 RESID 171 (H): CB 27.171 27.171 29.368 -2.197 RESID 171 (H): H 7.478 7.478 8.490 -1.012 RESID 172 (R): N 120.421 120.421 121.437 -1.016 RESID 172 (R): HA 4.190 4.190 4.349 -0.159 RESID 172 (R): C 176.406 176.406 175.075 1.331 RESID 172 (R): CA 56.224 56.224 53.953 2.271 RESID 172 (R): CB 28.760 28.760 27.519 1.241 RESID 172 (R): H 7.778 7.778 7.256 0.522 RESID 173 (W): N 119.398 119.398 120.918 -1.520 RESID 173 (W): HA 4.077 4.077 4.391 -0.314 RESID 173 (W): C 178.610 178.610 177.214 1.396 RESID 173 (W): CA 59.805 59.805 59.728 0.077 RESID 173 (W): CB 31.826 31.826 29.502 2.324 RESID 173 (W): H 6.458 6.458 7.754 -1.296 RESID 174 (D): N 116.076 116.076 118.360 -2.284 RESID 174 (D): HA 4.395 4.395 4.529 -0.134 RESID 174 (D): C 178.097 178.097 177.462 0.635 RESID 174 (D): CA 58.603 58.603 56.868 1.735 RESID 174 (D): CB 41.348 41.348 40.900 0.448 RESID 174 (D): H 8.632 8.632 8.643 -0.011 RESID 175 (A): N 123.837 123.837 121.621 2.216 RESID 175 (A): HA 4.225 4.225 4.219 0.006 RESID 175 (A): C 181.054 181.054 178.857 2.197 RESID 175 (A): CA 56.230 56.230 54.102 2.128 RESID 175 (A): CB 19.422 19.422 18.189 1.233 RESID 175 (A): H 7.813 7.813 7.973 -0.160 RESID 176 (A): N 120.251 120.251 119.934 0.317 RESID 176 (A): HA 4.084 4.084 4.056 0.028 RESID 176 (A): C 179.002 179.002 178.266 0.736 RESID 176 (A): CA 56.892 56.892 54.499 2.393 RESID 176 (A): CB 19.135 19.135 18.522 0.613 RESID 176 (A): H 8.160 8.160 7.701 0.459 RESID 177 (D): N 118.563 118.563 117.958 0.605 RESID 177 (D): HA 4.623 4.623 4.558 0.065 RESID 177 (D): C 178.875 178.875 178.282 0.593 RESID 177 (D): CA 58.921 58.921 56.652 2.269 RESID 177 (D): CB 43.043 43.043 41.896 1.147 RESID 177 (D): H 8.698 8.698 7.629 1.069 RESID 178 (D): N 119.854 119.854 121.202 -1.348 RESID 178 (D): HA 4.361 4.361 4.390 -0.029 RESID 178 (D): C 179.303 179.303 178.664 0.639 RESID 178 (D): CA 59.077 59.077 57.160 1.917 RESID 178 (D): CB 42.178 42.178 40.895 1.283 RESID 178 (D): H 8.549 8.549 7.608 0.941 RESID 179 (I): N 121.160 121.160 114.985 6.175 RESID 179 (I): HA 3.811 3.811 3.899 -0.088 RESID 179 (I): C 176.483 176.483 176.926 -0.443 RESID 179 (I): CA 66.453 66.453 63.154 3.299 RESID 179 (I): CB 39.172 39.172 36.737 2.435 RESID 179 (I): H 7.785 7.785 7.398 0.387 RESID 180 (H): N 123.662 123.662 119.447 4.215 RESID 180 (H): HA 4.296 4.296 4.391 -0.095 RESID 180 (H): C 176.309 176.309 177.858 -1.549 RESID 180 (H): CA 61.684 61.684 59.325 2.359 RESID 180 (H): CB 29.366 29.366 29.030 0.336 RESID 180 (H): H 8.159 8.159 7.842 0.317 RESID 181 (R): N 120.178 120.178 119.586 0.592 RESID 181 (R): HA 3.278 3.278 4.018 -0.740 RESID 181 (R): C 179.106 179.106 178.680 0.426 RESID 181 (R): CA 61.203 61.203 60.055 1.148 RESID 181 (R): CB 31.293 31.293 30.005 1.288 RESID 181 (R): H 8.069 8.069 7.798 0.271 RESID 182 (S): N 114.683 114.683 115.320 -0.637 RESID 182 (S): HA 4.251 4.251 4.322 -0.071 RESID 182 (S): C 176.845 176.845 176.540 0.305 RESID 182 (S): CA 62.484 62.484 61.364 1.120 RESID 182 (S): CB 64.001 64.001 63.091 0.910 RESID 182 (S): H 7.932 7.932 7.776 0.156 RESID 183 (L): N 123.930 123.930 123.071 0.859 RESID 183 (L): HA 4.134 4.134 4.206 -0.072 RESID 183 (L): C 178.157 178.157 178.613 -0.456 RESID 183 (L): CA 59.734 59.734 57.694 2.040 RESID 183 (L): CB 44.324 44.324 42.016 2.308 RESID 183 (L): H 8.018 8.018 7.670 0.348 RESID 184 (M): N 115.741 115.741 117.617 -1.876 RESID 184 (M): HA 4.062 4.062 4.219 -0.157 RESID 184 (M): C 176.846 176.846 178.867 -2.021 RESID 184 (M): CA 57.300 57.300 59.382 -2.082 RESID 184 (M): CB 32.309 32.309 32.762 -0.453 RESID 184 (M): H 7.595 7.595 8.453 -0.858 RESID 185 (V): N 116.853 116.853 116.416 0.437 RESID 185 (V): HA 3.841 3.841 3.867 -0.026 RESID 185 (V): C 178.329 178.329 176.542 1.787 RESID 185 (V): CA 66.402 66.402 64.015 2.387 RESID 185 (V): CB 33.923 33.923 31.941 1.982 RESID 185 (V): H 7.394 7.394 7.595 -0.201 RESID 186 (D): N 117.411 117.411 120.030 -2.619 RESID 186 (D): HA 4.424 4.424 4.540 -0.116 RESID 186 (D): C 177.211 177.211 176.466 0.745 RESID 186 (D): CA 57.537 57.537 55.890 1.647 RESID 186 (D): CB 43.841 43.841 42.234 1.607 RESID 186 (D): H 8.087 8.087 7.682 0.405 RESID 187 (H): N 117.650 117.650 116.778 0.872 RESID 187 (H): HA 5.043 5.043 4.697 0.346 RESID 187 (H): C 176.373 176.373 174.131 2.242 RESID 187 (H): CA 56.476 56.476 55.505 0.971 RESID 187 (H): CB 31.746 31.746 30.683 1.063 RESID 187 (H): H 8.053 8.053 8.361 -0.308 RESID 188 (V): N 120.582 120.582 123.363 -2.781 RESID 188 (V): HA 3.841 3.841 3.966 -0.125 RESID 188 (V): C 176.611 176.611 177.115 -0.504 RESID 188 (V): CA 67.293 67.293 63.940 3.353 RESID 188 (V): CB 32.759 32.759 32.472 0.287 RESID 188 (V): H 7.223 7.223 8.511 -1.288 RESID 189 (T): N 113.382 113.382 110.536 2.846 RESID 189 (T): HA 4.160 4.160 4.267 -0.107 RESID 189 (T): C 176.737 176.737 174.991 1.746 RESID 189 (T): CA 66.508 66.508 64.129 2.379 RESID 189 (T): CB 69.823 69.823 68.212 1.611 RESID 189 (T): H 7.942 7.942 8.273 -0.331 RESID 190 (E): N 119.757 119.757 121.955 -2.198 RESID 190 (E): HA 4.505 4.505 4.466 0.039 RESID 190 (E): C 178.280 178.280 177.534 0.746 RESID 190 (E): CA 59.759 59.759 57.538 2.221 RESID 190 (E): CB 33.698 33.698 31.399 2.299 RESID 190 (E): H 7.844 7.844 7.638 0.206 RESID 191 (V): N 130.934 130.934 113.329 17.605 RESID 191 (V): HA 4.102 4.102 3.552 0.550 RESID 191 (V): C 177.623 177.623 175.847 1.776 RESID 191 (V): CA 60.981 60.981 62.682 -1.701 RESID 191 (V): CB 33.643 33.643 32.519 1.124 RESID 191 (V): H 7.251 7.251 7.969 -0.718 RESID 192 (S): N 116.247 116.247 116.445 -0.198 RESID 192 (S): HA 3.912 3.912 4.117 -0.205 RESID 192 (S): C 176.209 176.209 174.856 1.353 RESID 192 (S): CA 64.177 64.177 59.399 4.778 RESID 192 (S): H 7.732 7.732 7.608 0.124 RESID 193 (Q): N 118.123 118.123 120.287 -2.164 RESID 193 (Q): HA 4.218 4.218 4.266 -0.048 RESID 193 (Q): C 176.668 176.668 177.579 -0.911 RESID 193 (Q): CA 60.004 60.004 58.068 1.937 RESID 193 (Q): CB 30.771 30.771 29.440 1.331 RESID 193 (Q): H 8.595 8.595 7.800 0.795 RESID 194 (W): N 111.239 111.239 117.229 -5.990 RESID 194 (W): HA 5.083 5.083 4.820 0.263 RESID 194 (W): C 179.192 179.192 177.057 2.135 RESID 194 (W): CA 56.589 56.589 56.823 -0.234 RESID 194 (W): CB 33.542 33.542 28.878 4.664 RESID 194 (W): H 6.891 6.891 7.212 -0.321 RESID 195 (M): N 125.135 125.135 122.307 2.828 RESID 195 (M): HA 4.435 4.435 3.944 0.491 RESID 195 (M): C 177.344 177.344 177.007 0.337 RESID 195 (M): CA 59.666 59.666 58.342 1.324 RESID 195 (M): CB 31.535 31.535 31.855 -0.320 RESID 195 (M): H 8.255 8.255 7.132 1.123 RESID 196 (V): N 117.564 117.564 117.595 -0.031 RESID 196 (V): HA 3.845 3.845 3.638 0.207 RESID 196 (V): C 177.994 177.994 177.655 0.339 RESID 196 (V): CA 66.868 66.868 66.799 0.069 RESID 196 (V): CB 33.021 33.021 30.922 2.099 RESID 196 (V): H 8.116 8.116 7.564 0.552 RESID 197 (G): N 131.356 131.356 107.749 23.607 RESID 197 (G): C 173.921 173.921 176.420 -2.499 RESID 197 (G): CA 48.221 48.221 47.339 0.882 RESID 197 (G): H 7.731 7.731 8.074 -0.343 RESID 198 (V): N 122.081 122.081 122.325 -0.244 RESID 198 (V): HA 3.575 3.575 3.795 -0.220 RESID 198 (V): C 176.638 176.638 177.899 -1.261 RESID 198 (V): CA 67.989 67.989 66.119 1.870 RESID 198 (V): CB 33.056 33.056 31.108 1.948 RESID 198 (V): H 7.215 7.215 7.879 -0.664 RESID 199 (K): N 119.054 119.054 120.182 -1.128 RESID 199 (K): HA 3.401 3.401 4.135 -0.734 RESID 199 (K): C 178.762 178.762 179.295 -0.533 RESID 199 (K): CA 61.034 61.034 59.403 1.631 RESID 199 (K): CB 33.437 33.437 32.194 1.243 RESID 199 (K): H 8.372 8.372 8.118 0.254 RESID 200 (R): N 117.982 117.982 118.052 -0.070 RESID 200 (R): HA 4.189 4.189 4.172 0.017 RESID 200 (R): C 177.288 177.288 178.175 -0.887 RESID 200 (R): CA 58.651 58.651 58.438 0.213 RESID 200 (R): CB 31.182 31.182 30.066 1.116 RESID 200 (R): H 7.690 7.690 8.111 -0.421 RESID 201 (L): N 120.496 120.496 120.420 0.076 RESID 201 (L): HA 3.970 3.970 4.187 -0.217 RESID 201 (L): C 177.943 177.943 178.215 -0.272 RESID 201 (L): CA 59.517 59.517 57.636 1.881 RESID 201 (L): CB 43.866 43.866 42.469 1.397 RESID 201 (L): H 8.033 8.033 7.348 0.685 RESID 202 (I): N 117.561 117.561 115.611 1.950 RESID 202 (I): HA 3.381 3.381 3.786 -0.405 RESID 202 (I): C 176.655 176.655 177.103 -0.448 RESID 202 (I): CA 67.813 67.813 63.304 4.509 RESID 202 (I): CB 40.107 40.107 36.498 3.609 RESID 202 (I): H 8.032 8.032 8.099 -0.067 RESID 203 (A): N 119.489 119.489 122.407 -2.918 RESID 203 (A): HA 3.876 3.876 4.072 -0.196 RESID 203 (A): C 181.084 181.084 179.761 1.323 RESID 203 (A): CA 56.508 56.508 55.192 1.316 RESID 203 (A): CB 19.706 19.706 17.970 1.736 RESID 203 (A): H 7.226 7.226 7.843 -0.617 RESID 204 (E): N 118.609 118.609 118.422 0.187 RESID 204 (E): HA 3.971 3.971 4.064 -0.092 RESID 204 (E): C 179.562 179.562 178.754 0.808 RESID 204 (E): CA 59.757 59.757 58.411 1.346 RESID 204 (E): CB 31.102 31.102 29.310 1.792 RESID 204 (E): H 8.791 8.791 7.595 1.196 RESID 205 (K): N 121.131 121.131 120.180 0.951 RESID 205 (K): HA 3.808 3.808 3.600 0.208 RESID 205 (K): C 178.200 178.200 178.768 -0.568 RESID 205 (K): CA 59.495 59.495 57.932 1.563 RESID 205 (K): CB 31.510 31.510 31.475 0.035 RESID 205 (K): H 8.476 8.476 7.692 0.784 RESID 206 (R): N 119.385 119.385 117.646 1.739 RESID 206 (R): HA 2.347 2.347 4.214 -1.867 RESID 206 (R): C 178.458 178.458 178.789 -0.331 RESID 206 (R): CA 60.100 60.100 59.092 1.008 RESID 206 (R): CB 31.317 31.317 29.966 1.351 RESID 206 (R): H 7.856 7.856 8.117 -0.261 RESID 207 (S): N 113.946 113.946 113.754 0.192 RESID 207 (S): HA 4.142 4.142 4.369 -0.227 RESID 207 (S): C 176.074 176.074 176.116 -0.042 RESID 207 (S): CA 62.047 62.047 59.767 2.280 RESID 207 (S): CB 64.679 64.679 62.849 1.830 RESID 207 (S): H 7.454 7.454 7.685 -0.231 RESID 208 (L): N 122.148 122.148 123.204 -1.056 RESID 208 (L): HA 3.798 3.798 4.075 -0.277 RESID 208 (L): C 177.749 177.749 177.965 -0.216 RESID 208 (L): CA 58.072 58.072 57.164 0.908 RESID 208 (L): CB 43.456 43.456 41.593 1.863 RESID 208 (L): H 7.551 7.551 7.549 0.002 RESID 209 (F): N 118.533 118.533 116.001 2.532 RESID 209 (F): HA 4.463 4.463 4.323 0.140 RESID 209 (F): C 176.401 176.401 176.622 -0.221 RESID 209 (F): CA 60.448 60.448 59.334 1.114 RESID 209 (F): CB 41.175 41.175 38.269 2.906 RESID 209 (F): H 7.777 7.777 7.426 0.351 RESID 210 (S): N 115.725 115.725 112.671 3.054 RESID 210 (S): HA 4.416 4.416 4.544 -0.128 RESID 210 (S): C 175.089 175.089 174.403 0.686 RESID 210 (S): CA 60.629 60.629 58.690 1.939 RESID 210 (S): CB 65.265 65.265 63.384 1.881 RESID 210 (S): H 7.880 7.880 7.557 0.323 RESID 211 (E): N 122.913 122.913 122.501 0.412 RESID 211 (E): HA 4.246 4.246 4.253 -0.007 RESID 211 (E): C 177.126 177.126 175.910 1.216 RESID 211 (E): CA 58.603 58.603 56.956 1.647 RESID 211 (E): CB 31.587 31.587 30.169 1.419 RESID 211 (E): H 8.313 8.313 7.503 0.810 RESID 212 (E): N 120.869 120.869 124.385 -3.516 RESID 212 (E): HA 4.237 4.237 4.305 -0.068 RESID 212 (E): C 177.072 177.072 176.628 0.444 RESID 212 (E): CA 58.682 58.682 56.053 2.630 RESID 212 (E): CB 31.542 31.542 30.117 1.425 RESID 212 (E): H 8.255 8.255 8.427 -0.172 RESID 213 (A): N 124.270 124.270 121.478 2.792 RESID 213 (A): HA 4.226 4.226 4.070 0.156 RESID 213 (A): C 178.127 178.127 176.970 1.157 RESID 213 (A): CA 54.430 54.430 52.364 2.066 RESID 213 (A): CB 20.229 20.229 17.612 2.617 RESID 213 (A): H 8.179 8.179 8.688 -0.509 RESID 214 (A): N 122.462 122.462 122.554 -0.092 RESID 214 (A): HA 4.312 4.312 4.253 0.059 RESID 214 (A): C 178.006 178.006 176.320 1.686 RESID 214 (A): CA 54.214 54.214 51.798 2.416 RESID 214 (A): CB 20.391 20.391 17.828 2.563 RESID 214 (A): H 8.111 8.111 8.303 -0.192 RESID 215 (N): N 117.716 117.716 120.388 -2.672 RESID 215 (N): HA 4.660 4.660 4.819 -0.159 RESID 215 (N): C 175.710 175.710 175.627 0.083 RESID 215 (N): CA 54.819 54.819 52.672 2.147 RESID 215 (N): CB 40.395 40.395 40.043 0.352 RESID 215 (N): H 8.249 8.249 7.923 0.326 RESID 216 (E): N 121.563 121.563 120.632 0.931 RESID 216 (E): HA 4.244 4.244 3.884 0.360 RESID 216 (E): C 176.856 176.856 177.143 -0.287 RESID 216 (E): CA 58.160 58.160 58.929 -0.769 RESID 216 (E): CB 31.800 31.800 28.605 3.195 RESID 216 (E): H 8.306 8.306 9.056 -0.750 RESID 217 (E): N 121.915 121.915 120.936 0.979 RESID 217 (E): HA 4.233 4.233 4.374 -0.141 RESID 217 (E): C 177.015 177.015 176.136 0.879 RESID 217 (E): CA 58.421 58.421 56.059 2.362 RESID 217 (E): CB 31.490 31.490 29.018 2.472 RESID 217 (E): H 8.368 8.368 8.228 0.140 RESID 218 (K): N 122.104 122.104 118.553 3.551 RESID 218 (K): HA 4.330 4.330 4.295 0.035 RESID 218 (K): C 177.018 177.018 177.512 -0.494 RESID 218 (K): CA 57.988 57.988 57.812 0.176 RESID 218 (K): CB 34.350 34.350 33.023 1.327 RESID 218 (K): H 8.280 8.280 7.939 0.341 RESID 219 (S): N 116.631 116.631 113.726 2.905 RESID 219 (S): HA 4.406 4.406 4.602 -0.196 RESID 219 (S): C 174.738 174.738 172.878 1.860 RESID 219 (S): CA 60.021 60.021 59.111 0.910 RESID 219 (S): CB 65.267 65.267 64.229 1.038 RESID 219 (S): H 8.283 8.283 7.942 0.341 RESID 220 (A): N 125.911 125.911 124.925 0.986 RESID 220 (A): HA 4.324 4.324 4.677 -0.353 RESID 220 (A): C 177.791 177.791 175.830 1.961 RESID 220 (A): CA 54.145 54.145 52.390 1.755 RESID 220 (A): CB 20.591 20.591 19.909 0.682 RESID 220 (A): H 8.302 8.302 8.022 0.280 RESID 221 (A): N 122.782 122.782 124.353 -1.571 RESID 221 (A): HA 4.309 4.309 4.370 -0.061 RESID 221 (A): C 178.245 178.245 178.475 -0.230 RESID 221 (A): CA 54.262 54.262 52.304 1.958 RESID 221 (A): CB 20.620 20.620 19.539 1.081 RESID 221 (A): H 8.210 8.210 8.456 -0.246 RESID 222 (T): N 112.645 112.645 111.909 0.736 RESID 222 (T): HA 3.899 3.899 4.350 -0.451 RESID 222 (T): C 174.483 174.483 173.996 0.487 RESID 222 (T): CA 63.151 63.151 61.964 1.187 RESID 222 (T): CB 71.228 71.228 66.979 4.249 RESID 222 (T): H 7.998 7.998 8.119 -0.121 RESID 223 (A): N 125.917 125.917 126.357 -0.440 RESID 223 (A): HA 3.891 3.891 4.403 -0.512 RESID 223 (A): C 177.895 177.895 175.384 2.511 RESID 223 (A): CA 53.927 53.927 52.166 1.761 RESID 223 (A): CB 20.693 20.693 20.655 0.038 RESID 223 (A): H 8.181 8.181 8.018 0.163 RESID 224 (E): N 119.990 119.990 119.485 0.505 RESID 224 (E): HA 4.251 4.251 4.483 -0.232 RESID 224 (E): C 176.798 176.798 176.193 0.605 RESID 224 (E): CA 57.788 57.788 56.288 1.500 RESID 224 (E): CB 31.642 31.642 30.392 1.250 RESID 224 (E): H 8.310 8.310 8.499 -0.189 RESID 225 (K): N 122.724 122.724 123.000 -0.276 RESID 225 (K): HA 4.335 4.335 4.283 0.052 RESID 225 (K): C 175.295 175.295 175.428 -0.133 RESID 225 (K): CA 57.750 57.750 55.890 1.860 RESID 225 (K): CB 34.542 34.542 31.651 2.891 RESID 225 (K): H 8.305 8.305 8.131 0.174 RESID 226 (N): N 125.816 125.816 122.107 3.709 RESID 226 (N): HA 4.344 4.344 4.757 -0.413 RESID 226 (N): C 179.528 179.528 175.427 4.101 RESID 226 (N): CA 55.994 55.994 52.614 3.380 RESID 226 (N): CB 41.905 41.905 39.107 2.798 RESID 226 (N): H 8.062 8.062 8.068 -0.006 RESID 228 (T): HA 4.276 4.276 4.148 0.128 RESID 228 (T): C 174.370 174.370 175.061 -0.691 RESID 228 (T): CA 63.277 63.277 63.556 -0.279 RESID 228 (T): CB 71.182 71.182 69.183 1.999 RESID 229 (I): N 126.027 126.027 123.814 2.213 RESID 229 (I): HA 4.452 4.452 4.451 0.001 RESID 229 (I): C 178.025 178.025 173.832 4.193 RESID 229 (I): CA 60.050 60.050 58.043 2.007 RESID 229 (I): CB 40.141 40.141 39.609 0.532 RESID 229 (I): H 8.511 8.511 7.854 0.657 RESID 230 (P): HA 4.374 4.374 4.814 -0.440 RESID 230 (P): C 177.348 177.348 176.453 0.895 RESID 230 (P): CA 65.121 65.121 62.693 2.428 RESID 230 (P): CB 33.446 33.446 32.114 1.331 RESID 231 (G): N 109.510 109.510 106.878 2.632 RESID 231 (G): C 174.036 174.036 173.488 0.548 RESID 231 (G): CA 46.704 46.704 44.840 1.864 RESID 231 (G): H 8.449 8.449 8.031 0.418 RESID 232 (F): N 120.159 120.159 121.924 -1.765 RESID 232 (F): HA 4.549 4.549 4.721 -0.172 RESID 232 (F): C 175.554 175.554 174.006 1.548 RESID 232 (F): CA 59.382 59.382 57.031 2.351 RESID 232 (F): CB 41.332 41.332 40.696 0.636 RESID 232 (F): H 8.027 8.027 7.769 0.258 RESID 233 (Q): N 122.826 122.826 126.693 -3.867 RESID 233 (Q): C 175.121 175.121 175.798 -0.677 RESID 233 (Q): CA 56.979 56.979 56.242 0.737 RESID 233 (Q): CB 31.049 31.049 30.593 0.456 RESID 233 (Q): H 8.244 8.244 7.997 0.247 RESID 234 (Q): N 122.191 122.191 117.693 4.498 RESID 234 (Q): HA 4.241 4.241 4.179 0.062 RESID 234 (Q): C 175.406 175.406 174.493 0.913 RESID 234 (Q): CA 57.204 57.204 55.735 1.469 RESID 234 (Q): CB 31.589 31.589 31.441 0.148 RESID 234 (Q): H 8.302 8.302 8.282 0.020 RESID 235 (A): N 126.651 126.651 123.106 3.545 RESID 235 (A): HA 4.369 4.369 4.768 -0.399 RESID 235 (A): C 176.730 176.730 176.033 0.697 RESID 235 (A): CA 53.867 53.867 52.266 1.601 RESID 235 (A): CB 20.976 20.976 19.637 1.339 RESID 235 (A): H 8.419 8.419 7.751 0.668 N HA C CA CB H RESID 108 (E): 1.866 -0.117 1.217 2.084 -0.171 0.783 RESID 109 (A): -0.820 -0.357 0.644 2.270 0.247 0.081 RESID 110 (V): -1.545 0.134 0.473 0.777 2.062 -0.184 RESID 111 (M): -2.558 -1.107 0.728 2.606 2.173 -0.182 RESID 112 (E): -1.982 -0.236 -0.504 2.580 2.074 0.890 RESID 113 (D): -0.099 -0.049 -0.468 1.536 1.492 -1.014 RESID 114 (V): 0.002 0.262 -1.521 -0.276 1.904 0.061 RESID 115 (L): -2.691 -0.054 0.606 -0.469 0.987 -0.098 RESID 116 (R): -3.137 -0.149 0.938 2.632 0.609 0.309 RESID 117 (P): ----- 0.098 2.228 1.786 1.699 ----- RESID 118 (L): -3.090 -0.099 -1.097 1.825 1.142 -0.374 RESID 119 (E): 0.829 -0.113 1.427 1.755 1.885 -0.023 RESID 120 (Q): 0.928 -0.445 -0.790 1.732 1.210 0.930 RESID 121 (A): -1.248 0.010 -0.036 1.633 -0.097 0.298 RESID 122 (L): -0.693 0.024 -0.078 1.832 0.403 0.283 RESID 123 (E): 2.072 0.052 1.548 1.786 0.650 0.046 RESID 124 (D): -0.300 -0.161 0.053 1.808 0.621 0.720 RESID 125 (C): -2.543 -0.019 0.672 2.729 -0.406 0.155 RESID 126 (R): 1.098 0.201 0.861 2.582 0.644 -0.466 RESID 127 (G): 4.486 ----- 0.111 1.951 ----- 0.909 RESID 128 (H): -3.878 0.264 -2.132 1.318 2.558 -0.582 RESID 129 (T): 1.623 -0.057 -2.210 0.081 1.500 -0.173 RESID 130 (R): 5.191 -0.390 2.301 1.981 0.598 0.122 RESID 131 (K): ----- -0.566 1.823 5.513 0.462 ----- RESID 132 (Q): -6.270 0.095 3.779 2.610 1.741 -0.137 RESID 133 (V): -0.657 0.138 1.081 -0.031 1.740 -1.053 RESID 134 (C): 2.065 -0.063 0.236 3.493 1.063 -0.846 RESID 135 (D): -2.238 0.028 0.755 0.732 0.708 0.980 RESID 136 (D): 0.298 0.026 -0.354 2.080 2.019 -0.500 RESID 137 (I): -0.819 -0.325 -0.069 4.275 2.408 0.256 RESID 138 (S): -0.565 -0.142 1.131 1.793 4.590 0.638 RESID 139 (R): 0.702 -0.038 0.962 2.109 1.902 0.538 RESID 140 (R): -0.521 0.082 0.036 2.696 1.971 0.139 RESID 141 (L): -1.719 0.030 1.130 1.088 0.193 0.841 RESID 142 (A): 0.664 -0.003 0.991 1.696 0.673 0.412 RESID 143 (L): 1.227 -0.108 0.033 1.621 1.514 -0.029 RESID 144 (L): 3.051 0.084 -0.784 2.091 -0.016 0.066 RESID 145 (Q): 0.795 -0.099 -1.276 2.672 0.939 0.094 RESID 146 (E): 0.703 -0.072 2.068 2.609 2.269 0.161 RESID 147 (Q): -0.547 -0.197 0.029 2.424 1.223 1.075 RESID 148 (W): 1.972 -0.400 4.407 1.465 0.147 0.762 RESID 149 (A): 3.162 -0.199 0.403 2.676 0.390 1.788 RESID 150 (G): 22.860 ----- -1.070 1.050 ----- -0.090 RESID 151 (G): -0.738 ----- 1.227 3.335 ----- 0.236 RESID 152 (K): -0.815 0.493 0.247 0.379 4.669 0.450 RESID 153 (L): -0.103 0.627 -1.918 -0.365 2.222 0.075 RESID 154 (S): 5.520 -0.117 -1.106 0.992 2.105 1.152 RESID 155 (I): -3.165 -0.126 -0.930 1.593 1.919 -0.113 RESID 156 (P): ----- 0.087 0.521 1.109 1.891 ----- RESID 157 (V): -0.758 -0.382 -0.523 1.498 1.663 -1.297 RESID 158 (K): 0.202 -0.471 -0.047 2.609 2.231 0.117 RESID 159 (K): -2.816 -0.017 1.268 1.432 1.746 0.599 RESID 160 (R): -0.214 0.004 -0.122 2.953 2.005 -0.326 RESID 161 (M): -0.470 0.490 1.051 -0.110 -1.488 0.348 RESID 162 (A): 0.145 0.089 0.916 1.719 0.530 0.310 RESID 163 (L): 0.543 0.173 -0.260 1.157 1.462 0.159 RESID 164 (L): 2.548 -0.176 1.553 4.894 2.069 1.472 RESID 165 (V): -2.558 0.224 0.169 1.614 1.750 0.339 RESID 166 (Q): 8.147 -0.056 2.245 2.796 1.364 0.281 RESID 167 (E): 1.695 0.247 0.856 2.794 -0.578 0.561 RESID 168 (L): 0.084 -0.151 3.458 2.862 2.103 0.084 RESID 169 (S): 4.741 -0.144 0.361 3.740 0.875 1.122 RESID 170 (S): -2.672 -0.290 -0.866 2.718 0.263 -0.132 RESID 171 (H): -3.980 -2.234 -2.423 0.115 -2.197 -1.012 RESID 172 (R): -1.016 -0.159 1.331 2.271 1.241 0.522 RESID 173 (W): -1.520 -0.314 1.396 0.077 2.324 -1.296 RESID 174 (D): -2.284 -0.134 0.635 1.735 0.448 -0.011 RESID 175 (A): 2.216 0.006 2.197 2.128 1.233 -0.160 RESID 176 (A): 0.317 0.028 0.736 2.393 0.613 0.459 RESID 177 (D): 0.605 0.065 0.593 2.269 1.147 1.069 RESID 178 (D): -1.348 -0.029 0.639 1.917 1.283 0.941 RESID 179 (I): 6.175 -0.088 -0.443 3.299 2.435 0.387 RESID 180 (H): 4.215 -0.095 -1.549 2.359 0.336 0.317 RESID 181 (R): 0.592 -0.740 0.426 1.148 1.288 0.271 RESID 182 (S): -0.637 -0.071 0.305 1.120 0.910 0.156 RESID 183 (L): 0.859 -0.072 -0.456 2.040 2.308 0.348 RESID 184 (M): -1.876 -0.157 -2.021 -2.082 -0.453 -0.858 RESID 185 (V): 0.437 -0.026 1.787 2.387 1.982 -0.201 RESID 186 (D): -2.619 -0.116 0.745 1.647 1.607 0.405 RESID 187 (H): 0.872 0.346 2.242 0.971 1.063 -0.308 RESID 188 (V): -2.781 -0.125 -0.504 3.353 0.287 -1.288 RESID 189 (T): 2.846 -0.107 1.746 2.379 1.611 -0.331 RESID 190 (E): -2.198 0.039 0.746 2.221 2.299 0.206 RESID 191 (V): 17.605 0.550 1.776 -1.701 1.124 -0.718 RESID 192 (S): -0.198 -0.205 1.353 4.778 ----- 0.124 RESID 193 (Q): -2.164 -0.048 -0.911 1.937 1.331 0.795 RESID 194 (W): -5.990 0.263 2.135 -0.234 4.664 -0.321 RESID 195 (M): 2.828 0.491 0.337 1.324 -0.320 1.123 RESID 196 (V): -0.031 0.207 0.339 0.069 2.099 0.552 RESID 197 (G): 23.607 ----- -2.499 0.882 ----- -0.343 RESID 198 (V): -0.244 -0.220 -1.261 1.870 1.948 -0.664 RESID 199 (K): -1.128 -0.734 -0.533 1.631 1.243 0.254 RESID 200 (R): -0.070 0.017 -0.887 0.213 1.116 -0.421 RESID 201 (L): 0.076 -0.217 -0.272 1.881 1.397 0.685 RESID 202 (I): 1.950 -0.405 -0.448 4.509 3.609 -0.067 RESID 203 (A): -2.918 -0.196 1.323 1.316 1.736 -0.617 RESID 204 (E): 0.187 -0.092 0.808 1.346 1.792 1.196 RESID 205 (K): 0.951 0.208 -0.568 1.563 0.035 0.784 RESID 206 (R): 1.739 -1.867 -0.331 1.008 1.351 -0.261 RESID 207 (S): 0.192 -0.227 -0.042 2.280 1.830 -0.231 RESID 208 (L): -1.056 -0.277 -0.216 0.908 1.863 0.002 RESID 209 (F): 2.532 0.140 -0.221 1.114 2.906 0.351 RESID 210 (S): 3.054 -0.128 0.686 1.939 1.881 0.323 RESID 211 (E): 0.412 -0.007 1.216 1.647 1.419 0.810 RESID 212 (E): -3.516 -0.068 0.444 2.630 1.425 -0.172 RESID 213 (A): 2.792 0.156 1.157 2.066 2.617 -0.509 RESID 214 (A): -0.092 0.059 1.686 2.416 2.563 -0.192 RESID 215 (N): -2.672 -0.159 0.083 2.147 0.352 0.326 RESID 216 (E): 0.931 0.360 -0.287 -0.769 3.195 -0.750 RESID 217 (E): 0.979 -0.141 0.879 2.362 2.472 0.140 RESID 218 (K): 3.551 0.035 -0.494 0.176 1.327 0.341 RESID 219 (S): 2.905 -0.196 1.860 0.910 1.038 0.341 RESID 220 (A): 0.986 -0.353 1.961 1.755 0.682 0.280 RESID 221 (A): -1.571 -0.061 -0.230 1.958 1.081 -0.246 RESID 222 (T): 0.736 -0.451 0.487 1.187 4.249 -0.121 RESID 223 (A): -0.440 -0.512 2.511 1.761 0.038 0.163 RESID 224 (E): 0.505 -0.232 0.605 1.500 1.250 -0.189 RESID 225 (K): -0.276 0.052 -0.133 1.860 2.891 0.174 RESID 226 (N): 3.709 -0.413 4.101 3.380 2.798 -0.006 RESID 228 (T): ----- 0.128 -0.691 -0.279 1.999 ----- RESID 229 (I): 2.213 0.001 4.193 2.007 0.532 0.657 RESID 230 (P): ----- -0.440 0.895 2.428 1.331 ----- RESID 231 (G): 2.632 ----- 0.548 1.864 ----- 0.418 RESID 232 (F): -1.765 -0.172 1.548 2.351 0.636 0.258 RESID 233 (Q): -3.867 ----- -0.677 0.737 0.456 0.247 RESID 234 (Q): 4.498 0.062 0.913 1.469 0.148 0.020 RESID 235 (A): 3.545 -0.399 0.697 1.601 1.339 0.668 DATA CS_STAT_INFO N RMS: 4.141 ppm Count: 122 Average Difference: -0.680 +/- 4.102 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 132 Average Difference: 0.087 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.364 ppm Count: 128 Average Difference: -0.472 +/- 1.285 ppm DATA CS_STAT_INFO CA RMS: 2.116 ppm Count: 128 Average Difference: -1.757 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.762 ppm Count: 122 Average Difference: -1.386 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 122 Average Difference: -0.146 +/- 0.572 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 107 (S): HA 4.479 4.479 4.411 0.068 RESID 107 (S): C 174.351 174.351 174.580 -0.229 RESID 107 (S): CA 59.866 59.866 59.680 0.186 RESID 107 (S): CB 65.266 65.266 64.231 1.035 RESID 108 (E): N 122.541 122.541 120.092 2.449 RESID 108 (E): HA 4.347 4.347 4.424 -0.077 RESID 108 (E): C 175.869 175.869 174.877 0.992 RESID 108 (E): CA 57.652 57.652 56.070 1.582 RESID 108 (E): CB 31.700 31.700 31.229 0.471 RESID 108 (E): H 8.574 8.574 7.716 0.858 RESID 109 (A): N 125.664 125.664 128.184 -2.520 RESID 109 (A): HA 4.368 4.368 4.377 -0.009 RESID 109 (A): C 177.197 177.197 176.646 0.551 RESID 109 (A): CA 53.810 53.810 52.785 1.025 RESID 109 (A): CB 20.751 20.751 19.779 0.973 RESID 109 (A): H 8.410 8.410 8.417 -0.007 RESID 110 (V): N 120.724 120.724 123.406 -2.682 RESID 110 (V): HA 4.335 4.335 4.261 0.074 RESID 110 (V): C 176.849 176.849 176.335 0.514 RESID 110 (V): CA 62.790 62.790 61.694 1.096 RESID 110 (V): CB 34.768 34.768 32.709 2.059 RESID 110 (V): H 8.473 8.473 8.391 0.082 RESID 111 (M): N 125.208 125.208 127.560 -2.352 RESID 111 (M): HA 2.226 2.226 3.323 -1.097 RESID 111 (M): C 178.030 178.030 177.399 0.631 RESID 111 (M): CA 60.974 60.974 58.903 2.071 RESID 111 (M): CB 34.197 34.197 31.631 2.566 RESID 111 (M): H 8.509 8.509 8.872 -0.363 RESID 112 (E): N 118.056 118.056 118.477 -0.421 RESID 112 (E): HA 3.732 3.732 3.907 -0.175 RESID 112 (E): C 177.388 177.388 178.389 -1.001 RESID 112 (E): CA 62.098 62.098 59.617 2.481 RESID 112 (E): CB 30.496 30.496 29.024 1.472 RESID 112 (E): H 9.397 9.397 8.488 0.909 RESID 113 (D): N 117.095 117.095 119.014 -1.919 RESID 113 (D): HA 4.385 4.385 4.444 -0.059 RESID 113 (D): C 176.742 176.742 177.947 -1.205 RESID 113 (D): CA 57.619 57.619 56.483 1.136 RESID 113 (D): CB 42.069 42.069 40.848 1.221 RESID 113 (D): H 7.231 7.231 7.616 -0.385 RESID 114 (V): N 118.549 118.549 118.833 -0.284 RESID 114 (V): HA 3.963 3.963 3.904 0.059 RESID 114 (V): C 175.643 175.643 177.696 -2.053 RESID 114 (V): CA 65.371 65.371 64.687 0.684 RESID 114 (V): CB 33.922 33.922 31.873 2.049 RESID 114 (V): H 7.214 7.214 7.675 -0.461 RESID 115 (L): N 117.461 117.461 121.694 -4.233 RESID 115 (L): HA 3.890 3.890 3.872 0.018 RESID 115 (L): C 178.973 178.973 178.297 0.676 RESID 115 (L): CA 57.497 57.497 58.259 -0.762 RESID 115 (L): CB 42.311 42.311 41.655 0.656 RESID 115 (L): H 8.019 8.019 7.892 0.127 RESID 116 (R): N 117.365 117.365 119.017 -1.652 RESID 116 (R): HA 4.292 4.292 4.047 0.245 RESID 116 (R): C 176.509 176.509 175.530 0.979 RESID 116 (R): CA 62.423 62.423 62.023 0.400 RESID 116 (R): CB 28.327 28.327 27.734 0.593 RESID 116 (R): H 7.882 7.882 7.659 0.223 RESID 117 (P): HA 4.434 4.434 4.231 0.203 RESID 117 (P): C 180.558 180.558 178.101 2.457 RESID 117 (P): CA 66.904 66.904 65.498 1.407 RESID 117 (P): CB 32.861 32.861 31.199 1.662 RESID 118 (L): N 117.046 117.046 119.566 -2.520 RESID 118 (L): HA 4.060 4.060 4.142 -0.082 RESID 118 (L): C 177.453 177.453 179.271 -1.818 RESID 118 (L): CA 59.318 59.318 57.667 1.651 RESID 118 (L): CB 42.719 42.719 41.578 1.141 RESID 118 (L): H 6.990 6.990 7.456 -0.466 RESID 119 (E): N 119.211 119.211 118.587 0.624 RESID 119 (E): HA 3.789 3.789 3.951 -0.162 RESID 119 (E): C 180.390 180.390 178.439 1.951 RESID 119 (E): CA 60.926 60.926 58.933 1.993 RESID 119 (E): CB 30.835 30.835 28.676 2.159 RESID 119 (E): H 8.451 8.451 8.393 0.058 RESID 120 (Q): N 119.767 119.767 119.238 0.529 RESID 120 (Q): HA 3.981 3.981 4.132 -0.151 RESID 120 (Q): C 177.214 177.214 177.154 0.060 RESID 120 (Q): CA 59.674 59.674 57.857 1.817 RESID 120 (Q): CB 29.900 29.900 28.773 1.127 RESID 120 (Q): H 8.579 8.579 7.598 0.981 RESID 121 (A): N 121.251 121.251 121.847 -0.596 RESID 121 (A): HA 4.302 4.302 4.240 0.062 RESID 121 (A): C 179.006 179.006 178.953 0.053 RESID 121 (A): CA 56.106 56.106 54.468 1.638 RESID 121 (A): CB 18.796 18.796 18.871 -0.075 RESID 121 (A): H 7.896 7.896 7.674 0.222 RESID 122 (L): N 118.681 118.681 118.808 -0.127 RESID 122 (L): HA 4.023 4.023 4.054 -0.031 RESID 122 (L): C 178.678 178.678 179.574 -0.896 RESID 122 (L): CA 59.430 59.430 56.991 2.439 RESID 122 (L): CB 42.169 42.169 40.428 1.741 RESID 122 (L): H 7.949 7.949 7.637 0.312 RESID 123 (E): N 119.947 119.947 117.819 2.128 RESID 123 (E): HA 3.991 3.991 3.994 -0.003 RESID 123 (E): C 179.753 179.753 177.523 2.230 RESID 123 (E): CA 60.882 60.882 58.882 2.000 RESID 123 (E): CB 29.848 29.848 28.915 0.933 RESID 123 (E): H 7.969 7.969 7.808 0.161 RESID 124 (D): N 118.471 118.471 118.306 0.165 RESID 124 (D): HA 4.354 4.354 4.604 -0.249 RESID 124 (D): C 177.642 177.642 178.518 -0.876 RESID 124 (D): CA 58.225 58.225 56.095 2.130 RESID 124 (D): CB 42.086 42.086 41.843 0.243 RESID 124 (D): H 8.294 8.294 7.583 0.711 RESID 125 (C): N 115.072 115.072 119.180 -4.108 RESID 125 (C): HA 4.285 4.285 4.046 0.239 RESID 125 (C): C 176.051 176.051 176.681 -0.630 RESID 125 (C): CA 63.028 63.028 63.524 -0.496 RESID 125 (C): CB 28.398 28.398 27.794 0.604 RESID 125 (C): H 7.616 7.616 7.971 -0.355 RESID 126 (R): N 122.228 122.228 120.033 2.195 RESID 126 (R): HA 4.186 4.186 4.100 0.086 RESID 126 (R): C 177.484 177.484 177.445 0.039 RESID 126 (R): CA 60.709 60.709 57.716 2.993 RESID 126 (R): CB 30.886 30.886 29.881 1.005 RESID 126 (R): H 7.728 7.728 7.913 -0.185 RESID 127 (G): N 110.838 110.838 106.816 4.022 RESID 127 (G): C 173.625 173.625 175.171 -1.546 RESID 127 (G): CA 46.604 46.604 46.145 0.459 RESID 127 (G): H 8.899 8.899 7.730 1.169 RESID 128 (H): N 118.865 118.865 120.285 -1.420 RESID 128 (H): HA 4.622 4.622 4.663 -0.041 RESID 128 (H): C 174.621 174.621 174.685 -0.064 RESID 128 (H): CA 58.533 58.533 55.291 3.242 RESID 128 (H): CB 32.277 32.277 29.006 3.271 RESID 128 (H): H 7.950 7.950 7.729 0.221 RESID 129 (T): N 120.772 120.772 117.124 3.648 RESID 129 (T): HA 4.070 4.070 4.437 -0.367 RESID 129 (T): C 173.494 173.494 175.410 -1.916 RESID 129 (T): CA 64.464 64.464 60.632 3.832 RESID 129 (T): CB 70.755 70.755 69.078 1.677 RESID 129 (T): H 8.298 8.298 8.263 0.035 RESID 130 (R): N 126.026 126.026 120.831 5.195 RESID 130 (R): HA 4.143 4.143 4.079 0.064 RESID 130 (R): C 178.098 178.098 176.156 1.942 RESID 130 (R): CA 58.467 58.467 58.246 0.221 RESID 130 (R): CB 32.071 32.071 30.552 1.519 RESID 130 (R): H 8.682 8.682 8.483 0.199 RESID 131 (K): HA 3.850 3.850 4.384 -0.534 RESID 131 (K): C 177.640 177.640 176.290 1.350 RESID 131 (K): CA 62.341 62.341 56.304 6.037 RESID 131 (K): CB 34.132 34.132 34.184 -0.052 RESID 132 (Q): N 115.737 115.737 122.644 -6.907 RESID 132 (Q): HA 4.087 4.087 3.874 0.213 RESID 132 (Q): C 178.892 178.892 175.545 3.347 RESID 132 (Q): CA 60.988 60.988 58.281 2.707 RESID 132 (Q): CB 29.818 29.818 28.129 1.689 RESID 132 (Q): H 9.043 9.043 9.171 -0.128 RESID 133 (V): N 119.048 119.048 119.746 -0.698 RESID 133 (V): HA 3.836 3.836 3.701 0.135 RESID 133 (V): C 178.466 178.466 177.446 1.020 RESID 133 (V): CA 66.668 66.668 66.891 -0.223 RESID 133 (V): CB 33.027 33.027 31.361 1.665 RESID 133 (V): H 6.906 6.906 8.087 -1.181 RESID 134 (C): N 118.609 118.609 116.650 1.959 RESID 134 (C): HA 3.921 3.921 4.057 -0.136 RESID 134 (C): C 176.533 176.533 176.488 0.045 RESID 134 (C): CA 65.595 65.595 62.353 3.242 RESID 134 (C): CB 27.855 27.855 27.263 0.592 RESID 134 (C): H 7.766 7.766 8.561 -0.795 RESID 135 (D): N 119.650 119.650 122.239 -2.589 RESID 135 (D): HA 4.356 4.356 4.217 0.139 RESID 135 (D): C 178.622 178.622 178.200 0.422 RESID 135 (D): CA 58.458 58.458 58.019 0.439 RESID 135 (D): CB 41.014 41.014 40.291 0.723 RESID 135 (D): H 8.955 8.955 8.032 0.923 RESID 136 (D): N 121.599 121.599 120.701 0.898 RESID 136 (D): HA 4.483 4.483 4.460 0.023 RESID 136 (D): C 178.367 178.367 178.809 -0.442 RESID 136 (D): CA 59.253 59.253 57.331 1.922 RESID 136 (D): CB 43.268 43.268 41.251 2.017 RESID 136 (D): H 7.593 7.593 8.326 -0.733 RESID 137 (I): N 118.951 118.951 119.721 -0.770 RESID 137 (I): HA 3.475 3.475 3.636 -0.161 RESID 137 (I): C 178.280 178.280 178.102 0.178 RESID 137 (I): CA 68.576 68.576 65.290 3.287 RESID 137 (I): CB 39.050 39.050 37.866 1.184 RESID 137 (I): H 8.427 8.427 7.979 0.448 RESID 138 (S): N 114.230 114.230 115.639 -1.409 RESID 138 (S): HA 4.039 4.039 4.113 -0.074 RESID 138 (S): C 177.587 177.587 176.465 1.122 RESID 138 (S): CA 63.972 63.972 61.682 2.290 RESID 138 (S): CB 67.648 67.648 62.782 4.866 RESID 138 (S): H 8.703 8.703 8.570 0.133 RESID 139 (R): N 120.733 120.733 122.290 -1.557 RESID 139 (R): HA 4.165 4.165 4.018 0.147 RESID 139 (R): C 179.544 179.544 178.396 1.148 RESID 139 (R): CA 60.826 60.826 59.521 1.305 RESID 139 (R): CB 31.689 31.689 30.068 1.621 RESID 139 (R): H 7.910 7.910 7.741 0.169 RESID 140 (R): N 119.560 119.560 118.827 0.733 RESID 140 (R): HA 4.279 4.279 4.156 0.123 RESID 140 (R): C 178.626 178.626 178.814 -0.188 RESID 140 (R): CA 60.440 60.440 58.257 2.183 RESID 140 (R): CB 31.195 31.195 29.584 1.611 RESID 140 (R): H 8.158 8.158 7.902 0.256 RESID 141 (L): N 119.240 119.240 120.921 -1.681 RESID 141 (L): HA 4.029 4.029 3.984 0.045 RESID 141 (L): C 179.120 179.120 178.150 0.970 RESID 141 (L): CA 58.958 58.958 57.744 1.214 RESID 141 (L): CB 41.783 41.783 41.660 0.123 RESID 141 (L): H 8.920 8.920 8.291 0.629 RESID 142 (A): N 121.973 121.973 121.688 0.285 RESID 142 (A): HA 4.190 4.190 3.931 0.259 RESID 142 (A): C 180.545 180.545 179.390 1.155 RESID 142 (A): CA 56.403 56.403 55.038 1.365 RESID 142 (A): CB 18.985 18.985 18.223 0.762 RESID 142 (A): H 7.927 7.927 7.906 0.021 RESID 143 (L): N 120.856 120.856 119.772 1.084 RESID 143 (L): HA 3.970 3.970 3.920 0.050 RESID 143 (L): C 178.453 178.453 178.368 0.085 RESID 143 (L): CA 59.113 59.113 57.488 1.625 RESID 143 (L): CB 43.463 43.463 42.019 1.444 RESID 143 (L): H 7.592 7.592 7.965 -0.373 RESID 144 (L): N 122.265 122.265 119.241 3.024 RESID 144 (L): HA 3.045 3.045 3.047 -0.002 RESID 144 (L): C 177.353 177.353 178.204 -0.851 RESID 144 (L): CA 59.832 59.832 57.835 1.997 RESID 144 (L): CB 41.243 41.243 41.520 -0.277 RESID 144 (L): H 7.753 7.753 7.736 0.017 RESID 145 (Q): N 118.220 118.220 117.100 1.120 RESID 145 (Q): HA 3.776 3.776 3.991 -0.215 RESID 145 (Q): C 177.136 177.136 178.739 -1.603 RESID 145 (Q): CA 61.019 61.019 58.018 3.001 RESID 145 (Q): CB 29.422 29.422 28.285 1.137 RESID 145 (Q): H 8.016 8.016 7.818 0.198 RESID 146 (E): N 119.018 119.018 120.117 -1.099 RESID 146 (E): HA 4.002 4.002 4.101 -0.099 RESID 146 (E): C 180.779 180.779 178.805 1.974 RESID 146 (E): CA 60.849 60.849 58.781 2.068 RESID 146 (E): CB 31.421 31.421 29.382 2.039 RESID 146 (E): H 8.170 8.170 7.885 0.285 RESID 147 (Q): N 120.239 120.239 119.531 0.708 RESID 147 (Q): HA 3.983 3.983 4.164 -0.181 RESID 147 (Q): C 177.859 177.859 178.620 -0.761 RESID 147 (Q): CA 60.919 60.919 58.309 2.610 RESID 147 (Q): CB 29.849 29.849 28.584 1.265 RESID 147 (Q): H 8.608 8.608 8.204 0.404 RESID 148 (W): N 121.895 121.895 120.704 1.191 RESID 148 (W): HA 3.992 3.992 4.338 -0.346 RESID 148 (W): C 181.352 181.352 177.338 4.014 RESID 148 (W): CA 61.600 61.600 60.225 1.375 RESID 148 (W): CB 29.397 29.397 29.614 -0.217 RESID 148 (W): H 8.881 8.881 8.284 0.597 RESID 149 (A): N 123.550 123.550 119.344 4.206 RESID 149 (A): HA 4.339 4.339 4.474 -0.135 RESID 149 (A): C 179.414 179.414 179.339 0.075 RESID 149 (A): CA 56.420 56.420 54.150 2.270 RESID 149 (A): CB 19.553 19.553 18.625 0.928 RESID 149 (A): H 9.342 9.342 7.620 1.722 RESID 150 (G): N 128.876 128.876 106.190 22.686 RESID 150 (G): C 174.719 174.719 175.592 -0.873 RESID 150 (G): CA 46.410 46.410 45.489 0.921 RESID 150 (G): H 7.961 7.961 7.860 0.101 RESID 151 (G): N 107.927 107.927 107.736 0.191 RESID 151 (G): C 175.708 175.708 174.095 1.613 RESID 151 (G): CA 48.024 48.024 44.485 3.539 RESID 151 (G): H 7.792 7.792 7.621 0.171 RESID 152 (K): N 116.887 116.887 118.091 -1.204 RESID 152 (K): HA 4.340 4.340 3.983 0.357 RESID 152 (K): C 176.210 176.210 176.001 0.209 RESID 152 (K): CA 57.042 57.042 56.634 0.408 RESID 152 (K): CB 34.144 34.144 29.542 4.602 RESID 152 (K): H 8.222 8.222 7.669 0.553 RESID 153 (L): N 119.060 119.060 120.916 -1.856 RESID 153 (L): HA 4.848 4.848 4.173 0.675 RESID 153 (L): C 176.180 176.180 177.439 -1.259 RESID 153 (L): CA 54.428 54.428 54.769 -0.341 RESID 153 (L): CB 44.858 44.858 42.878 1.980 RESID 153 (L): H 8.009 8.009 7.477 0.532 RESID 154 (S): N 121.240 121.240 115.814 5.426 RESID 154 (S): HA 4.287 4.287 4.316 -0.029 RESID 154 (S): C 174.777 174.777 176.024 -1.247 RESID 154 (S): CA 59.173 59.173 58.508 0.665 RESID 154 (S): CB 66.026 66.026 64.076 1.950 RESID 154 (S): H 9.663 9.663 8.159 1.504 RESID 155 (I): N 120.889 120.889 123.668 -2.779 RESID 155 (I): HA 3.650 3.650 3.931 -0.281 RESID 155 (I): C 174.817 174.817 176.273 -1.456 RESID 155 (I): CA 68.001 68.001 65.876 2.125 RESID 155 (I): CB 37.115 37.115 35.468 1.647 RESID 155 (I): H 8.744 8.744 8.757 -0.013 RESID 156 (P): HA 4.222 4.222 4.122 0.100 RESID 156 (P): C 179.249 179.249 178.742 0.507 RESID 156 (P): CA 67.321 67.321 66.340 0.981 RESID 156 (P): CB 32.698 32.698 31.107 1.591 RESID 157 (V): N 116.081 116.081 117.547 -1.466 RESID 157 (V): HA 3.246 3.246 3.517 -0.271 RESID 157 (V): C 177.458 177.458 177.855 -0.397 RESID 157 (V): CA 67.830 67.830 66.484 1.346 RESID 157 (V): CB 32.736 32.736 31.337 1.399 RESID 157 (V): H 6.543 6.543 7.599 -1.056 RESID 158 (K): N 119.683 119.683 119.021 0.662 RESID 158 (K): HA 3.346 3.346 3.699 -0.353 RESID 158 (K): C 179.120 179.120 179.072 0.048 RESID 158 (K): CA 62.091 62.091 59.121 2.970 RESID 158 (K): CB 33.906 33.906 31.610 2.296 RESID 158 (K): H 7.678 7.678 7.569 0.110 RESID 159 (K): N 117.028 117.028 120.350 -3.322 RESID 159 (K): HA 3.994 3.994 4.059 -0.065 RESID 159 (K): C 180.318 180.318 179.236 1.082 RESID 159 (K): CA 61.186 61.186 59.473 1.713 RESID 159 (K): CB 34.228 34.228 32.458 1.770 RESID 159 (K): H 8.481 8.481 7.641 0.840 RESID 160 (R): N 118.837 118.837 119.250 -0.413 RESID 160 (R): HA 4.111 4.111 4.024 0.087 RESID 160 (R): C 178.789 178.789 178.991 -0.202 RESID 160 (R): CA 60.886 60.886 59.100 1.786 RESID 160 (R): CB 31.761 31.761 30.172 1.589 RESID 160 (R): H 8.112 8.112 8.421 -0.309 RESID 161 (M): N 118.107 118.107 118.741 -0.634 RESID 161 (M): HA 4.886 4.886 4.332 0.554 RESID 161 (M): C 178.599 178.599 177.336 1.263 RESID 161 (M): CA 56.947 56.947 57.610 -0.663 RESID 161 (M): CB 30.642 30.642 32.486 -1.844 RESID 161 (M): H 8.642 8.642 8.181 0.461 RESID 162 (A): N 122.349 122.349 121.134 1.215 RESID 162 (A): HA 4.182 4.182 4.187 -0.005 RESID 162 (A): C 180.324 180.324 179.485 0.839 RESID 162 (A): CA 56.796 56.796 54.734 2.062 RESID 162 (A): CB 18.756 18.756 17.974 0.782 RESID 162 (A): H 8.058 8.058 7.567 0.491 RESID 163 (L): N 119.486 119.486 118.855 0.631 RESID 163 (L): HA 4.197 4.197 3.997 0.200 RESID 163 (L): C 178.571 178.571 178.862 -0.291 RESID 163 (L): CA 59.049 59.049 57.281 1.768 RESID 163 (L): CB 42.902 42.902 41.638 1.264 RESID 163 (L): H 7.491 7.491 7.357 0.134 RESID 164 (L): N 122.488 122.488 119.765 2.723 RESID 164 (L): HA 3.829 3.829 3.989 -0.160 RESID 164 (L): C 179.708 179.708 178.379 1.329 RESID 164 (L): CA 62.588 62.588 57.823 4.765 RESID 164 (L): CB 43.391 43.391 41.855 1.536 RESID 164 (L): H 8.752 8.752 7.407 1.345 RESID 165 (V): N 115.510 115.510 116.535 -1.025 RESID 165 (V): HA 3.746 3.746 3.664 0.082 RESID 165 (V): C 178.030 178.030 177.573 0.457 RESID 165 (V): CA 68.299 68.299 65.602 2.697 RESID 165 (V): CB 32.984 32.984 31.546 1.438 RESID 165 (V): H 8.359 8.359 7.417 0.942 RESID 166 (Q): N 123.522 123.522 116.966 6.556 RESID 166 (Q): HA 4.123 4.123 4.149 -0.026 RESID 166 (Q): C 179.298 179.298 177.901 1.397 RESID 166 (Q): CA 60.447 60.447 57.642 2.805 RESID 166 (Q): CB 29.702 29.702 28.494 1.208 RESID 166 (Q): H 7.814 7.814 7.385 0.429 RESID 167 (E): N 119.540 119.540 118.935 0.605 RESID 167 (E): HA 4.568 4.568 4.132 0.436 RESID 167 (E): C 179.546 179.546 178.624 0.922 RESID 167 (E): CA 59.592 59.592 57.323 2.269 RESID 167 (E): CB 29.745 29.745 29.363 0.382 RESID 167 (E): H 8.235 8.235 7.817 0.418 RESID 168 (L): N 120.668 120.668 118.967 1.701 RESID 168 (L): HA 3.742 3.742 4.155 -0.413 RESID 168 (L): C 180.824 180.824 177.081 3.743 RESID 168 (L): CA 59.810 59.810 56.714 3.096 RESID 168 (L): CB 44.339 44.339 42.233 2.106 RESID 168 (L): H 8.606 8.606 7.718 0.888 RESID 169 (S): N 116.809 116.809 111.596 5.213 RESID 169 (S): HA 4.171 4.171 4.395 -0.224 RESID 169 (S): C 174.826 174.826 174.144 0.682 RESID 169 (S): CA 62.924 62.924 59.120 3.804 RESID 169 (S): CB 64.451 64.451 63.206 1.245 RESID 169 (S): H 8.771 8.771 7.824 0.947 RESID 170 (S): N 114.550 114.550 115.731 -1.181 RESID 170 (S): HA 4.217 4.217 4.384 -0.167 RESID 170 (S): C 172.334 172.334 173.304 -0.970 RESID 170 (S): CA 59.713 59.713 56.438 3.276 RESID 170 (S): CB 64.736 64.736 64.035 0.701 RESID 170 (S): H 7.235 7.235 7.257 -0.022 RESID 171 (H): N 113.323 113.323 119.331 -6.008 RESID 171 (H): HA 2.083 2.083 3.832 -1.749 RESID 171 (H): C 173.019 173.019 174.492 -1.473 RESID 171 (H): CA 56.195 56.195 55.219 0.976 RESID 171 (H): CB 27.171 27.171 29.188 -2.017 RESID 171 (H): H 7.478 7.478 8.295 -0.817 RESID 172 (R): N 120.421 120.421 121.582 -1.161 RESID 172 (R): HA 4.190 4.190 4.245 -0.055 RESID 172 (R): C 176.406 176.406 175.700 0.706 RESID 172 (R): CA 56.224 56.224 54.081 2.143 RESID 172 (R): CB 28.760 28.760 27.663 1.097 RESID 172 (R): H 7.778 7.778 7.206 0.572 RESID 173 (W): N 119.398 119.398 121.080 -1.682 RESID 173 (W): HA 4.077 4.077 4.350 -0.273 RESID 173 (W): C 178.610 178.610 177.824 0.786 RESID 173 (W): CA 59.805 59.805 60.178 -0.373 RESID 173 (W): CB 31.826 31.826 29.361 2.465 RESID 173 (W): H 6.458 6.458 7.384 -0.926 RESID 174 (D): N 116.076 116.076 118.813 -2.737 RESID 174 (D): HA 4.395 4.395 4.444 -0.049 RESID 174 (D): C 178.097 178.097 177.776 0.321 RESID 174 (D): CA 58.603 58.603 57.483 1.120 RESID 174 (D): CB 41.348 41.348 40.691 0.656 RESID 174 (D): H 8.632 8.632 8.661 -0.029 RESID 175 (A): N 123.837 123.837 121.598 2.239 RESID 175 (A): HA 4.225 4.225 4.325 -0.100 RESID 175 (A): C 181.054 181.054 179.267 1.787 RESID 175 (A): CA 56.230 56.230 54.496 1.734 RESID 175 (A): CB 19.422 19.422 18.388 1.034 RESID 175 (A): H 7.813 7.813 7.238 0.575 RESID 176 (A): N 120.251 120.251 119.665 0.586 RESID 176 (A): HA 4.084 4.084 4.055 0.029 RESID 176 (A): C 179.002 179.002 178.148 0.854 RESID 176 (A): CA 56.892 56.892 54.935 1.957 RESID 176 (A): CB 19.135 19.135 18.771 0.364 RESID 176 (A): H 8.160 8.160 8.150 0.010 RESID 177 (D): N 118.563 118.563 117.148 1.415 RESID 177 (D): HA 4.623 4.623 4.698 -0.075 RESID 177 (D): C 178.875 178.875 178.574 0.301 RESID 177 (D): CA 58.921 58.921 56.934 1.988 RESID 177 (D): CB 43.043 43.043 41.627 1.416 RESID 177 (D): H 8.698 8.698 7.898 0.800 RESID 178 (D): N 119.854 119.854 121.154 -1.300 RESID 178 (D): HA 4.361 4.361 4.484 -0.123 RESID 178 (D): C 179.303 179.303 178.664 0.639 RESID 178 (D): CA 59.077 59.077 57.355 1.722 RESID 178 (D): CB 42.178 42.178 40.880 1.298 RESID 178 (D): H 8.549 8.549 7.639 0.910 RESID 179 (I): N 121.160 121.160 117.050 4.110 RESID 179 (I): HA 3.811 3.811 3.793 0.018 RESID 179 (I): C 176.483 176.483 177.225 -0.742 RESID 179 (I): CA 66.453 66.453 63.953 2.499 RESID 179 (I): CB 39.172 39.172 36.879 2.293 RESID 179 (I): H 7.785 7.785 7.998 -0.213 RESID 180 (H): N 123.662 123.662 119.433 4.229 RESID 180 (H): HA 4.296 4.296 4.304 -0.008 RESID 180 (H): C 176.309 176.309 177.671 -1.362 RESID 180 (H): CA 61.684 61.684 60.354 1.330 RESID 180 (H): CB 29.366 29.366 29.600 -0.234 RESID 180 (H): H 8.159 8.159 7.663 0.496 RESID 181 (R): N 120.178 120.178 119.179 0.999 RESID 181 (R): HA 3.278 3.278 4.089 -0.811 RESID 181 (R): C 179.106 179.106 178.737 0.369 RESID 181 (R): CA 61.203 61.203 60.172 1.031 RESID 181 (R): CB 31.293 31.293 30.059 1.234 RESID 181 (R): H 8.069 8.069 8.220 -0.151 RESID 182 (S): N 114.683 114.683 114.226 0.457 RESID 182 (S): HA 4.251 4.251 4.270 -0.019 RESID 182 (S): C 176.845 176.845 176.309 0.536 RESID 182 (S): CA 62.484 62.484 61.258 1.226 RESID 182 (S): CB 64.001 64.001 62.757 1.244 RESID 182 (S): H 7.932 7.932 7.941 -0.009 RESID 183 (L): N 123.930 123.930 121.475 2.455 RESID 183 (L): HA 4.134 4.134 4.161 -0.027 RESID 183 (L): C 178.157 178.157 178.729 -0.572 RESID 183 (L): CA 59.734 59.734 57.680 2.054 RESID 183 (L): CB 44.324 44.324 41.945 2.379 RESID 183 (L): H 8.018 8.018 7.285 0.733 RESID 184 (M): N 115.741 115.741 118.870 -3.129 RESID 184 (M): HA 4.062 4.062 4.152 -0.090 RESID 184 (M): C 176.846 176.846 178.046 -1.200 RESID 184 (M): CA 57.300 57.300 59.693 -2.393 RESID 184 (M): CB 32.309 32.309 32.889 -0.580 RESID 184 (M): H 7.595 7.595 8.278 -0.683 RESID 185 (V): N 116.853 116.853 115.815 1.038 RESID 185 (V): HA 3.841 3.841 3.941 -0.100 RESID 185 (V): C 178.329 178.329 177.052 1.277 RESID 185 (V): CA 66.402 66.402 64.395 2.007 RESID 185 (V): CB 33.923 33.923 31.914 2.009 RESID 185 (V): H 7.394 7.394 7.554 -0.160 RESID 186 (D): N 117.411 117.411 120.715 -3.304 RESID 186 (D): HA 4.424 4.424 4.467 -0.043 RESID 186 (D): C 177.211 177.211 176.805 0.406 RESID 186 (D): CA 57.537 57.537 56.189 1.348 RESID 186 (D): CB 43.841 43.841 42.069 1.772 RESID 186 (D): H 8.087 8.087 7.628 0.459 RESID 187 (H): N 117.650 117.650 116.442 1.208 RESID 187 (H): HA 5.043 5.043 4.789 0.254 RESID 187 (H): C 176.373 176.373 174.525 1.848 RESID 187 (H): CA 56.476 56.476 55.145 1.331 RESID 187 (H): CB 31.746 31.746 30.311 1.435 RESID 187 (H): H 8.053 8.053 8.384 -0.331 RESID 188 (V): N 120.582 120.582 122.221 -1.639 RESID 188 (V): HA 3.841 3.841 3.933 -0.092 RESID 188 (V): C 176.611 176.611 176.794 -0.183 RESID 188 (V): CA 67.293 67.293 63.910 3.383 RESID 188 (V): CB 32.759 32.759 32.383 0.376 RESID 188 (V): H 7.223 7.223 8.336 -1.113 RESID 189 (T): N 113.382 113.382 110.030 3.352 RESID 189 (T): HA 4.160 4.160 4.536 -0.376 RESID 189 (T): C 176.737 176.737 174.220 2.517 RESID 189 (T): CA 66.508 66.508 62.374 4.134 RESID 189 (T): CB 69.823 69.823 68.289 1.534 RESID 189 (T): H 7.942 7.942 7.924 0.018 RESID 190 (E): N 119.757 119.757 121.184 -1.427 RESID 190 (E): HA 4.505 4.505 4.474 0.031 RESID 190 (E): C 178.280 178.280 176.680 1.600 RESID 190 (E): CA 59.759 59.759 57.560 2.199 RESID 190 (E): CB 33.698 33.698 31.766 1.932 RESID 190 (E): H 7.844 7.844 7.945 -0.101 RESID 191 (V): N 130.934 130.934 114.576 16.358 RESID 191 (V): HA 4.102 4.102 3.590 0.512 RESID 191 (V): C 177.623 177.623 176.029 1.594 RESID 191 (V): CA 60.981 60.981 62.235 -1.254 RESID 191 (V): CB 33.643 33.643 32.914 0.729 RESID 191 (V): H 7.251 7.251 7.747 -0.496 RESID 192 (S): N 116.247 116.247 115.559 0.688 RESID 192 (S): HA 3.912 3.912 4.197 -0.285 RESID 192 (S): C 176.209 176.209 174.782 1.427 RESID 192 (S): CA 64.177 64.177 59.490 4.687 RESID 192 (S): H 7.732 7.732 8.133 -0.401 RESID 193 (Q): N 118.123 118.123 121.064 -2.941 RESID 193 (Q): HA 4.218 4.218 4.337 -0.119 RESID 193 (Q): C 176.668 176.668 177.519 -0.851 RESID 193 (Q): CA 60.004 60.004 57.962 2.042 RESID 193 (Q): CB 30.771 30.771 29.293 1.478 RESID 193 (Q): H 8.595 8.595 7.788 0.807 RESID 194 (W): N 111.239 111.239 118.968 -7.729 RESID 194 (W): HA 5.083 5.083 4.934 0.149 RESID 194 (W): C 179.192 179.192 177.633 1.559 RESID 194 (W): CA 56.589 56.589 56.749 -0.160 RESID 194 (W): CB 33.542 33.542 28.841 4.701 RESID 194 (W): H 6.891 6.891 7.331 -0.440 RESID 195 (M): N 125.135 125.135 119.890 5.245 RESID 195 (M): HA 4.435 4.435 4.169 0.266 RESID 195 (M): C 177.344 177.344 177.554 -0.210 RESID 195 (M): CA 59.666 59.666 59.162 0.504 RESID 195 (M): CB 31.535 31.535 31.788 -0.253 RESID 195 (M): H 8.255 8.255 7.379 0.876 RESID 196 (V): N 117.564 117.564 119.416 -1.852 RESID 196 (V): HA 3.845 3.845 3.727 0.118 RESID 196 (V): C 177.994 177.994 178.105 -0.111 RESID 196 (V): CA 66.868 66.868 66.531 0.337 RESID 196 (V): CB 33.021 33.021 30.947 2.074 RESID 196 (V): H 8.116 8.116 7.560 0.556 RESID 197 (G): N 131.356 131.356 107.917 23.439 RESID 197 (G): C 173.921 173.921 176.309 -2.388 RESID 197 (G): CA 48.221 48.221 47.238 0.983 RESID 197 (G): H 7.731 7.731 7.984 -0.253 RESID 198 (V): N 122.081 122.081 122.175 -0.094 RESID 198 (V): HA 3.575 3.575 3.695 -0.120 RESID 198 (V): C 176.638 176.638 177.843 -1.205 RESID 198 (V): CA 67.989 67.989 66.367 1.622 RESID 198 (V): CB 33.056 33.056 31.741 1.315 RESID 198 (V): H 7.215 7.215 8.456 -1.241 RESID 199 (K): N 119.054 119.054 119.437 -0.383 RESID 199 (K): HA 3.401 3.401 4.050 -0.649 RESID 199 (K): C 178.762 178.762 178.850 -0.088 RESID 199 (K): CA 61.034 61.034 58.477 2.557 RESID 199 (K): CB 33.437 33.437 31.719 1.718 RESID 199 (K): H 8.372 8.372 7.847 0.525 RESID 200 (R): N 117.982 117.982 120.274 -2.292 RESID 200 (R): HA 4.189 4.189 4.136 0.053 RESID 200 (R): C 177.288 177.288 178.332 -1.044 RESID 200 (R): CA 58.651 58.651 58.972 -0.321 RESID 200 (R): CB 31.182 31.182 30.073 1.109 RESID 200 (R): H 7.690 7.690 7.698 -0.008 RESID 201 (L): N 120.496 120.496 121.285 -0.789 RESID 201 (L): HA 3.970 3.970 3.982 -0.012 RESID 201 (L): C 177.943 177.943 179.083 -1.140 RESID 201 (L): CA 59.517 59.517 58.173 1.343 RESID 201 (L): CB 43.866 43.866 42.039 1.827 RESID 201 (L): H 8.033 8.033 7.779 0.254 RESID 202 (I): N 117.561 117.561 118.494 -0.933 RESID 202 (I): HA 3.381 3.381 3.516 -0.135 RESID 202 (I): C 176.655 176.655 177.428 -0.773 RESID 202 (I): CA 67.813 67.813 64.063 3.750 RESID 202 (I): CB 40.107 40.107 37.392 2.715 RESID 202 (I): H 8.032 8.032 7.568 0.464 RESID 203 (A): N 119.489 119.489 121.808 -2.319 RESID 203 (A): HA 3.876 3.876 3.982 -0.106 RESID 203 (A): C 181.084 181.084 179.582 1.502 RESID 203 (A): CA 56.508 56.508 55.187 1.321 RESID 203 (A): CB 19.706 19.706 18.083 1.623 RESID 203 (A): H 7.226 7.226 7.808 -0.582 RESID 204 (E): N 118.609 118.609 117.561 1.048 RESID 204 (E): HA 3.971 3.971 4.113 -0.142 RESID 204 (E): C 179.562 179.562 179.255 0.307 RESID 204 (E): CA 59.757 59.757 57.777 1.980 RESID 204 (E): CB 31.102 31.102 29.517 1.585 RESID 204 (E): H 8.791 8.791 8.010 0.781 RESID 205 (K): N 121.131 121.131 119.608 1.523 RESID 205 (K): HA 3.808 3.808 3.797 0.011 RESID 205 (K): C 178.200 178.200 179.077 -0.877 RESID 205 (K): CA 59.495 59.495 58.505 0.990 RESID 205 (K): CB 31.510 31.510 31.481 0.029 RESID 205 (K): H 8.476 8.476 7.471 1.005 RESID 206 (R): N 119.385 119.385 118.694 0.691 RESID 206 (R): HA 2.347 2.347 4.430 -2.083 RESID 206 (R): C 178.458 178.458 178.912 -0.454 RESID 206 (R): CA 60.100 60.100 58.790 1.310 RESID 206 (R): CB 31.317 31.317 29.717 1.600 RESID 206 (R): H 7.856 7.856 7.648 0.208 RESID 207 (S): N 113.946 113.946 116.036 -2.090 RESID 207 (S): HA 4.142 4.142 4.312 -0.170 RESID 207 (S): C 176.074 176.074 175.928 0.146 RESID 207 (S): CA 62.047 62.047 60.518 1.529 RESID 207 (S): CB 64.679 64.679 62.907 1.772 RESID 207 (S): H 7.454 7.454 7.778 -0.324 RESID 208 (L): N 122.148 122.148 121.765 0.383 RESID 208 (L): HA 3.798 3.798 4.125 -0.327 RESID 208 (L): C 177.749 177.749 178.248 -0.499 RESID 208 (L): CA 58.072 58.072 56.495 1.577 RESID 208 (L): CB 43.456 43.456 41.514 1.942 RESID 208 (L): H 7.551 7.551 7.481 0.070 RESID 209 (F): N 118.533 118.533 119.149 -0.616 RESID 209 (F): HA 4.463 4.463 4.288 0.175 RESID 209 (F): C 176.401 176.401 176.802 -0.401 RESID 209 (F): CA 60.448 60.448 60.913 -0.465 RESID 209 (F): CB 41.175 41.175 38.857 2.318 RESID 209 (F): H 7.777 7.777 7.621 0.156 RESID 210 (S): N 115.725 115.725 112.093 3.632 RESID 210 (S): HA 4.416 4.416 4.668 -0.252 RESID 210 (S): C 175.089 175.089 173.379 1.710 RESID 210 (S): CA 60.629 60.629 58.166 2.463 RESID 210 (S): CB 65.265 65.265 63.707 1.558 RESID 210 (S): H 7.880 7.880 7.946 -0.066 RESID 211 (E): N 122.913 122.913 122.694 0.219 RESID 211 (E): HA 4.246 4.246 4.347 -0.101 RESID 211 (E): C 177.126 177.126 176.527 0.599 RESID 211 (E): CA 58.603 58.603 56.195 2.408 RESID 211 (E): CB 31.587 31.587 30.211 1.376 RESID 211 (E): H 8.313 8.313 7.432 0.881 RESID 212 (E): N 120.869 120.869 126.907 -6.038 RESID 212 (E): HA 4.237 4.237 4.313 -0.076 RESID 212 (E): C 177.072 177.072 177.177 -0.105 RESID 212 (E): CA 58.682 58.682 56.824 1.858 RESID 212 (E): CB 31.542 31.542 29.471 2.071 RESID 212 (E): H 8.255 8.255 8.768 -0.513 RESID 213 (A): N 124.270 124.270 121.288 2.982 RESID 213 (A): HA 4.226 4.226 4.042 0.184 RESID 213 (A): C 178.127 178.127 176.672 1.455 RESID 213 (A): CA 54.430 54.430 52.431 1.999 RESID 213 (A): CB 20.229 20.229 17.089 3.140 RESID 213 (A): H 8.179 8.179 8.482 -0.303 RESID 214 (A): N 122.462 122.462 121.064 1.398 RESID 214 (A): HA 4.312 4.312 4.460 -0.148 RESID 214 (A): C 178.006 178.006 175.372 2.634 RESID 214 (A): CA 54.214 54.214 51.773 2.441 RESID 214 (A): CB 20.391 20.391 20.676 -0.285 RESID 214 (A): H 8.111 8.111 7.596 0.515 RESID 215 (N): N 117.716 117.716 117.646 0.070 RESID 215 (N): HA 4.660 4.660 4.547 0.113 RESID 215 (N): C 175.710 175.710 174.519 1.191 RESID 215 (N): CA 54.819 54.819 53.767 1.052 RESID 215 (N): CB 40.395 40.395 37.147 3.248 RESID 215 (N): H 8.249 8.249 8.678 -0.429 RESID 216 (E): N 121.563 121.563 120.081 1.482 RESID 216 (E): HA 4.244 4.244 4.051 0.193 RESID 216 (E): C 176.856 176.856 176.531 0.325 RESID 216 (E): CA 58.160 58.160 58.196 -0.036 RESID 216 (E): CB 31.800 31.800 30.099 1.701 RESID 216 (E): H 8.306 8.306 8.607 -0.301 RESID 217 (E): N 121.915 121.915 118.147 3.768 RESID 217 (E): HA 4.233 4.233 4.283 -0.050 RESID 217 (E): C 177.015 177.015 176.690 0.325 RESID 217 (E): CA 58.421 58.421 56.977 1.444 RESID 217 (E): CB 31.490 31.490 30.201 1.289 RESID 217 (E): H 8.368 8.368 7.954 0.414 RESID 218 (K): N 122.104 122.104 121.044 1.060 RESID 218 (K): HA 4.330 4.330 4.153 0.177 RESID 218 (K): C 177.018 177.018 175.552 1.466 RESID 218 (K): CA 57.988 57.988 57.707 0.281 RESID 218 (K): CB 34.350 34.350 32.104 2.246 RESID 218 (K): H 8.280 8.280 8.163 0.117 RESID 219 (S): N 116.631 116.631 117.618 -0.987 RESID 219 (S): HA 4.406 4.406 4.164 0.242 RESID 219 (S): C 174.738 174.738 173.716 1.022 RESID 219 (S): CA 60.021 60.021 59.587 0.434 RESID 219 (S): CB 65.267 65.267 61.912 3.355 RESID 219 (S): H 8.283 8.283 8.772 -0.489 RESID 220 (A): N 125.911 125.911 120.644 5.267 RESID 220 (A): HA 4.324 4.324 4.480 -0.156 RESID 220 (A): C 177.791 177.791 176.811 0.980 RESID 220 (A): CA 54.145 54.145 52.223 1.922 RESID 220 (A): CB 20.591 20.591 19.571 1.020 RESID 220 (A): H 8.302 8.302 7.822 0.480 RESID 221 (A): N 122.782 122.782 122.989 -0.207 RESID 221 (A): HA 4.309 4.309 4.293 0.016 RESID 221 (A): C 178.245 178.245 178.193 0.052 RESID 221 (A): CA 54.262 54.262 53.237 1.025 RESID 221 (A): CB 20.620 20.620 19.138 1.482 RESID 221 (A): H 8.210 8.210 7.943 0.267 RESID 222 (T): N 112.645 112.645 115.204 -2.559 RESID 222 (T): HA 3.899 3.899 4.361 -0.462 RESID 222 (T): C 174.483 174.483 173.394 1.089 RESID 222 (T): CA 63.151 63.151 63.118 0.033 RESID 222 (T): CB 71.228 71.228 67.115 4.113 RESID 222 (T): H 7.998 7.998 8.130 -0.132 RESID 223 (A): N 125.917 125.917 127.520 -1.603 RESID 223 (A): HA 3.891 3.891 4.489 -0.598 RESID 223 (A): C 177.895 177.895 175.108 2.787 RESID 223 (A): CA 53.927 53.927 52.237 1.690 RESID 223 (A): CB 20.693 20.693 20.894 -0.201 RESID 223 (A): H 8.181 8.181 7.686 0.495 RESID 224 (E): N 119.990 119.990 121.750 -1.760 RESID 224 (E): HA 4.251 4.251 4.525 -0.274 RESID 224 (E): C 176.798 176.798 174.862 1.936 RESID 224 (E): CA 57.788 57.788 56.253 1.535 RESID 224 (E): CB 31.642 31.642 31.464 0.178 RESID 224 (E): H 8.310 8.310 8.400 -0.090 RESID 225 (K): N 122.724 122.724 121.870 0.854 RESID 225 (K): HA 4.335 4.335 4.731 -0.396 RESID 225 (K): C 175.295 175.295 174.859 0.436 RESID 225 (K): CA 57.750 57.750 55.702 2.048 RESID 225 (K): CB 34.542 34.542 33.509 1.033 RESID 225 (K): H 8.305 8.305 8.404 -0.099 RESID 226 (N): N 125.816 125.816 119.582 6.234 RESID 226 (N): HA 4.344 4.344 4.721 -0.377 RESID 226 (N): C 179.528 179.528 174.401 5.127 RESID 226 (N): CA 55.994 55.994 52.592 3.402 RESID 226 (N): CB 41.905 41.905 40.273 1.633 RESID 226 (N): H 8.062 8.062 8.503 -0.441 RESID 228 (T): HA 4.276 4.276 4.182 0.094 RESID 228 (T): C 174.370 174.370 174.845 -0.475 RESID 228 (T): CA 63.277 63.277 65.644 -2.367 RESID 228 (T): CB 71.182 71.182 69.739 1.443 RESID 229 (I): N 126.027 126.027 120.815 5.212 RESID 229 (I): HA 4.452 4.452 4.502 -0.050 RESID 229 (I): C 178.025 178.025 173.833 4.192 RESID 229 (I): CA 60.050 60.050 57.979 2.071 RESID 229 (I): CB 40.141 40.141 41.047 -0.906 RESID 229 (I): H 8.511 8.511 7.574 0.937 RESID 230 (P): HA 4.374 4.374 4.778 -0.404 RESID 230 (P): C 177.348 177.348 176.653 0.695 RESID 230 (P): CA 65.121 65.121 62.631 2.490 RESID 230 (P): CB 33.446 33.446 32.554 0.892 RESID 231 (G): N 109.510 109.510 105.806 3.704 RESID 231 (G): C 174.036 174.036 173.172 0.864 RESID 231 (G): CA 46.704 46.704 44.919 1.785 RESID 231 (G): H 8.449 8.449 7.978 0.471 RESID 232 (F): N 120.159 120.159 119.910 0.249 RESID 232 (F): HA 4.549 4.549 4.718 -0.169 RESID 232 (F): C 175.554 175.554 175.001 0.553 RESID 232 (F): CA 59.382 59.382 56.803 2.579 RESID 232 (F): CB 41.332 41.332 41.181 0.151 RESID 232 (F): H 8.027 8.027 7.589 0.438 RESID 233 (Q): N 122.826 122.826 123.222 -0.396 RESID 233 (Q): C 175.121 175.121 176.078 -0.957 RESID 233 (Q): CA 56.979 56.979 56.072 0.907 RESID 233 (Q): CB 31.049 31.049 26.541 4.508 RESID 233 (Q): H 8.244 8.244 8.980 -0.736 RESID 234 (Q): N 122.191 122.191 120.724 1.467 RESID 234 (Q): HA 4.241 4.241 4.185 0.056 RESID 234 (Q): C 175.406 175.406 176.048 -0.642 RESID 234 (Q): CA 57.204 57.204 56.791 0.413 RESID 234 (Q): CB 31.589 31.589 29.173 2.416 RESID 234 (Q): H 8.302 8.302 8.570 -0.268 RESID 235 (A): N 126.651 126.651 120.757 5.894 RESID 235 (A): HA 4.369 4.369 4.592 -0.223 RESID 235 (A): C 176.730 176.730 175.969 0.761 RESID 235 (A): CA 53.867 53.867 51.684 2.183 RESID 235 (A): CB 20.976 20.976 20.896 0.080 RESID 235 (A): H 8.419 8.419 7.818 0.601 N HA C CA CB H RESID 108 (E): 2.449 -0.077 0.992 1.582 0.471 0.858 RESID 109 (A): -2.520 -0.009 0.551 1.025 0.973 -0.007 RESID 110 (V): -2.682 0.074 0.514 1.096 2.059 0.082 RESID 111 (M): -2.352 -1.097 0.631 2.071 2.566 -0.363 RESID 112 (E): -0.421 -0.175 -1.001 2.481 1.472 0.909 RESID 113 (D): -1.919 -0.059 -1.205 1.136 1.221 -0.385 RESID 114 (V): -0.284 0.059 -2.053 0.684 2.049 -0.461 RESID 115 (L): -4.233 0.018 0.676 -0.762 0.656 0.127 RESID 116 (R): -1.652 0.245 0.979 0.400 0.593 0.223 RESID 117 (P): ----- 0.203 2.457 1.407 1.662 ----- RESID 118 (L): -2.520 -0.082 -1.818 1.651 1.141 -0.466 RESID 119 (E): 0.624 -0.162 1.951 1.993 2.159 0.058 RESID 120 (Q): 0.529 -0.151 0.060 1.817 1.127 0.981 RESID 121 (A): -0.596 0.062 0.053 1.638 -0.075 0.222 RESID 122 (L): -0.127 -0.031 -0.896 2.439 1.741 0.312 RESID 123 (E): 2.128 -0.003 2.230 2.000 0.933 0.161 RESID 124 (D): 0.165 -0.249 -0.876 2.130 0.243 0.711 RESID 125 (C): -4.108 0.239 -0.630 -0.496 0.604 -0.355 RESID 126 (R): 2.195 0.086 0.039 2.993 1.005 -0.185 RESID 127 (G): 4.022 ----- -1.546 0.459 ----- 1.169 RESID 128 (H): -1.420 -0.041 -0.064 3.242 3.271 0.221 RESID 129 (T): 3.648 -0.367 -1.916 3.832 1.677 0.035 RESID 130 (R): 5.195 0.064 1.942 0.221 1.519 0.199 RESID 131 (K): ----- -0.534 1.350 6.037 -0.052 ----- RESID 132 (Q): -6.907 0.213 3.347 2.707 1.689 -0.128 RESID 133 (V): -0.698 0.135 1.020 -0.223 1.665 -1.181 RESID 134 (C): 1.959 -0.136 0.045 3.242 0.592 -0.795 RESID 135 (D): -2.589 0.139 0.422 0.439 0.723 0.923 RESID 136 (D): 0.898 0.023 -0.442 1.922 2.017 -0.733 RESID 137 (I): -0.770 -0.161 0.178 3.287 1.184 0.448 RESID 138 (S): -1.409 -0.074 1.122 2.290 4.866 0.133 RESID 139 (R): -1.557 0.147 1.148 1.305 1.621 0.169 RESID 140 (R): 0.733 0.123 -0.188 2.183 1.611 0.256 RESID 141 (L): -1.681 0.045 0.970 1.214 0.123 0.629 RESID 142 (A): 0.285 0.259 1.155 1.365 0.762 0.021 RESID 143 (L): 1.084 0.050 0.085 1.625 1.444 -0.373 RESID 144 (L): 3.024 -0.002 -0.851 1.997 -0.277 0.017 RESID 145 (Q): 1.120 -0.215 -1.603 3.001 1.137 0.198 RESID 146 (E): -1.099 -0.099 1.974 2.068 2.039 0.285 RESID 147 (Q): 0.708 -0.181 -0.761 2.610 1.265 0.404 RESID 148 (W): 1.191 -0.346 4.014 1.375 -0.217 0.597 RESID 149 (A): 4.206 -0.135 0.075 2.270 0.928 1.722 RESID 150 (G): 22.686 ----- -0.873 0.921 ----- 0.101 RESID 151 (G): 0.191 ----- 1.613 3.539 ----- 0.171 RESID 152 (K): -1.204 0.357 0.209 0.408 4.602 0.553 RESID 153 (L): -1.856 0.675 -1.259 -0.341 1.980 0.532 RESID 154 (S): 5.426 -0.029 -1.247 0.665 1.950 1.504 RESID 155 (I): -2.779 -0.281 -1.456 2.125 1.647 -0.013 RESID 156 (P): ----- 0.100 0.507 0.981 1.591 ----- RESID 157 (V): -1.466 -0.271 -0.397 1.346 1.399 -1.056 RESID 158 (K): 0.662 -0.353 0.048 2.970 2.296 0.110 RESID 159 (K): -3.322 -0.065 1.082 1.713 1.770 0.840 RESID 160 (R): -0.413 0.087 -0.202 1.786 1.589 -0.309 RESID 161 (M): -0.634 0.554 1.263 -0.663 -1.844 0.461 RESID 162 (A): 1.215 -0.005 0.839 2.062 0.782 0.491 RESID 163 (L): 0.631 0.200 -0.291 1.768 1.264 0.134 RESID 164 (L): 2.723 -0.160 1.329 4.765 1.536 1.345 RESID 165 (V): -1.025 0.082 0.457 2.697 1.438 0.942 RESID 166 (Q): 6.556 -0.026 1.397 2.805 1.208 0.429 RESID 167 (E): 0.605 0.436 0.922 2.269 0.382 0.418 RESID 168 (L): 1.701 -0.413 3.743 3.096 2.106 0.888 RESID 169 (S): 5.213 -0.224 0.682 3.804 1.245 0.947 RESID 170 (S): -1.181 -0.167 -0.970 3.276 0.701 -0.022 RESID 171 (H): -6.008 -1.749 -1.473 0.976 -2.017 -0.817 RESID 172 (R): -1.161 -0.055 0.706 2.143 1.097 0.572 RESID 173 (W): -1.682 -0.273 0.786 -0.373 2.465 -0.926 RESID 174 (D): -2.737 -0.049 0.321 1.120 0.656 -0.029 RESID 175 (A): 2.239 -0.100 1.787 1.734 1.034 0.575 RESID 176 (A): 0.586 0.029 0.854 1.957 0.364 0.010 RESID 177 (D): 1.415 -0.075 0.301 1.988 1.416 0.800 RESID 178 (D): -1.300 -0.123 0.639 1.722 1.298 0.910 RESID 179 (I): 4.110 0.018 -0.742 2.499 2.293 -0.213 RESID 180 (H): 4.229 -0.008 -1.362 1.330 -0.234 0.496 RESID 181 (R): 0.999 -0.811 0.369 1.031 1.234 -0.151 RESID 182 (S): 0.457 -0.019 0.536 1.226 1.244 -0.009 RESID 183 (L): 2.455 -0.027 -0.572 2.054 2.379 0.733 RESID 184 (M): -3.129 -0.090 -1.200 -2.393 -0.580 -0.683 RESID 185 (V): 1.038 -0.100 1.277 2.007 2.009 -0.160 RESID 186 (D): -3.304 -0.043 0.406 1.348 1.772 0.459 RESID 187 (H): 1.208 0.254 1.848 1.331 1.435 -0.331 RESID 188 (V): -1.639 -0.092 -0.183 3.383 0.376 -1.113 RESID 189 (T): 3.352 -0.376 2.517 4.134 1.534 0.018 RESID 190 (E): -1.427 0.031 1.600 2.199 1.932 -0.101 RESID 191 (V): 16.358 0.512 1.594 -1.254 0.729 -0.496 RESID 192 (S): 0.688 -0.285 1.427 4.687 ----- -0.401 RESID 193 (Q): -2.941 -0.119 -0.851 2.042 1.478 0.807 RESID 194 (W): -7.729 0.149 1.559 -0.160 4.701 -0.440 RESID 195 (M): 5.245 0.266 -0.210 0.504 -0.253 0.876 RESID 196 (V): -1.852 0.118 -0.111 0.337 2.074 0.556 RESID 197 (G): 23.439 ----- -2.388 0.983 ----- -0.253 RESID 198 (V): -0.094 -0.120 -1.205 1.622 1.315 -1.241 RESID 199 (K): -0.383 -0.649 -0.088 2.557 1.718 0.525 RESID 200 (R): -2.292 0.053 -1.044 -0.321 1.109 -0.008 RESID 201 (L): -0.789 -0.012 -1.140 1.343 1.827 0.254 RESID 202 (I): -0.933 -0.135 -0.773 3.750 2.715 0.464 RESID 203 (A): -2.319 -0.106 1.502 1.321 1.623 -0.582 RESID 204 (E): 1.048 -0.142 0.307 1.980 1.585 0.781 RESID 205 (K): 1.523 0.011 -0.877 0.990 0.029 1.005 RESID 206 (R): 0.691 -2.083 -0.454 1.310 1.600 0.208 RESID 207 (S): -2.090 -0.170 0.146 1.529 1.772 -0.324 RESID 208 (L): 0.383 -0.327 -0.499 1.577 1.942 0.070 RESID 209 (F): -0.616 0.175 -0.401 -0.465 2.318 0.156 RESID 210 (S): 3.632 -0.252 1.710 2.463 1.558 -0.066 RESID 211 (E): 0.219 -0.101 0.599 2.408 1.376 0.881 RESID 212 (E): -6.038 -0.076 -0.105 1.858 2.071 -0.513 RESID 213 (A): 2.982 0.184 1.455 1.999 3.140 -0.303 RESID 214 (A): 1.398 -0.148 2.634 2.441 -0.285 0.515 RESID 215 (N): 0.070 0.113 1.191 1.052 3.248 -0.429 RESID 216 (E): 1.482 0.193 0.325 -0.036 1.701 -0.301 RESID 217 (E): 3.768 -0.050 0.325 1.444 1.289 0.414 RESID 218 (K): 1.060 0.177 1.466 0.281 2.246 0.117 RESID 219 (S): -0.987 0.242 1.022 0.434 3.355 -0.489 RESID 220 (A): 5.267 -0.156 0.980 1.922 1.020 0.480 RESID 221 (A): -0.207 0.016 0.052 1.025 1.482 0.267 RESID 222 (T): -2.559 -0.462 1.089 0.033 4.113 -0.132 RESID 223 (A): -1.603 -0.598 2.787 1.690 -0.201 0.495 RESID 224 (E): -1.760 -0.274 1.936 1.535 0.178 -0.090 RESID 225 (K): 0.854 -0.396 0.436 2.048 1.033 -0.099 RESID 226 (N): 6.234 -0.377 5.127 3.402 1.633 -0.441 RESID 228 (T): ----- 0.094 -0.475 -2.367 1.443 ----- RESID 229 (I): 5.212 -0.050 4.192 2.071 -0.906 0.937 RESID 230 (P): ----- -0.404 0.695 2.490 0.892 ----- RESID 231 (G): 3.704 ----- 0.864 1.785 ----- 0.471 RESID 232 (F): 0.249 -0.169 0.553 2.579 0.151 0.438 RESID 233 (Q): -0.396 ----- -0.957 0.907 4.508 -0.736 RESID 234 (Q): 1.467 0.056 -0.642 0.413 2.416 -0.268 RESID 235 (A): 5.894 -0.223 0.761 2.183 0.080 0.601 DATA CS_STAT_INFO N RMS: 4.257 ppm Count: 122 Average Difference: -0.699 +/- 4.216 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 132 Average Difference: 0.072 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.378 ppm Count: 128 Average Difference: -0.424 +/- 1.316 ppm DATA CS_STAT_INFO CA RMS: 2.087 ppm Count: 128 Average Difference: -1.639 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.778 ppm Count: 122 Average Difference: -1.380 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 122 Average Difference: -0.154 +/- 0.567 ppm