For BMRB entry 19266: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.521 -0.039 RESID 181 (S): CA 58.334 58.334 58.383 -0.049 RESID 181 (S): CB 63.984 63.984 64.468 -0.484 RESID 182 (H): HA 4.692 4.692 4.343 0.349 RESID 182 (H): C 174.586 174.586 173.900 0.686 RESID 182 (H): CA 55.925 55.925 56.505 -0.581 RESID 182 (H): CB 29.405 29.405 29.644 -0.239 RESID 183 (M): N 121.088 121.088 119.365 1.723 RESID 183 (M): HA 4.445 4.445 3.989 0.456 RESID 183 (M): C 175.545 175.545 176.736 -1.191 RESID 183 (M): CA 55.680 55.680 56.799 -1.119 RESID 183 (M): CB 32.971 32.971 32.719 0.252 RESID 183 (M): H 8.407 8.407 8.029 0.378 RESID 184 (D): N 121.533 121.533 119.248 2.285 RESID 184 (D): HA 4.610 4.610 4.237 0.373 RESID 184 (D): C 176.262 176.262 175.799 0.463 RESID 184 (D): CA 54.388 54.388 55.900 -1.512 RESID 184 (D): CB 41.339 41.339 40.618 0.721 RESID 184 (D): H 8.274 8.274 8.609 -0.335 RESID 185 (S): N 115.983 115.983 115.745 0.238 RESID 185 (S): HA 4.457 4.457 4.248 0.209 RESID 185 (S): C 174.746 174.746 174.520 0.226 RESID 185 (S): CA 58.809 58.809 58.637 0.172 RESID 185 (S): CB 63.859 63.859 62.499 1.360 RESID 185 (S): H 8.207 8.207 8.567 -0.360 RESID 186 (S): N 118.113 118.113 116.757 1.356 RESID 186 (S): HA 4.454 4.454 4.223 0.231 RESID 186 (S): C 175.037 175.037 176.202 -1.165 RESID 186 (S): CA 59.085 59.085 60.573 -1.488 RESID 186 (S): CB 63.729 63.729 63.191 0.538 RESID 186 (S): H 8.412 8.412 8.343 0.069 RESID 187 (I): N 122.109 122.109 121.538 0.571 RESID 187 (I): HA 4.100 4.100 3.949 0.151 RESID 187 (I): C 176.356 176.356 177.905 -1.549 RESID 187 (I): CA 62.299 62.299 63.541 -1.242 RESID 187 (I): CB 38.038 38.038 37.988 0.050 RESID 187 (I): H 8.251 8.251 8.253 -0.002 RESID 188 (S): N 117.464 117.464 113.539 3.925 RESID 188 (S): HA 4.284 4.284 4.357 -0.073 RESID 188 (S): C 175.196 175.196 174.146 1.050 RESID 188 (S): CA 59.718 59.718 58.610 1.108 RESID 188 (S): CB 63.585 63.585 61.244 2.341 RESID 188 (S): H 8.121 8.121 8.388 -0.267 RESID 189 (K): N 122.035 122.035 122.827 -0.792 RESID 189 (K): HA 4.105 4.105 4.021 0.084 RESID 189 (K): C 178.453 178.453 178.206 0.247 RESID 189 (K): CA 58.526 58.526 59.642 -1.116 RESID 189 (K): CB 32.401 32.401 32.486 -0.084 RESID 189 (K): H 8.185 8.185 8.446 -0.261 RESID 190 (Q): N 119.706 119.706 118.414 1.292 RESID 190 (Q): HA 4.156 4.156 3.918 0.238 RESID 190 (Q): C 177.554 177.554 178.200 -0.646 RESID 190 (Q): CA 58.010 58.010 59.354 -1.344 RESID 190 (Q): CB 28.827 28.827 28.061 0.766 RESID 190 (Q): H 8.166 8.166 8.053 0.113 RESID 191 (A): N 122.733 122.733 120.486 2.247 RESID 191 (A): HA 4.142 4.142 4.131 0.011 RESID 191 (A): C 178.843 178.843 179.659 -0.816 RESID 191 (A): CA 54.410 54.410 54.349 0.061 RESID 191 (A): CB 18.632 18.632 18.126 0.506 RESID 191 (A): H 8.245 8.245 8.170 0.075 RESID 192 (L): N 117.872 117.872 119.256 -1.384 RESID 192 (L): HA 4.134 4.134 4.086 0.048 RESID 192 (L): C 178.558 178.558 179.130 -0.572 RESID 192 (L): CA 57.246 57.246 57.609 -0.363 RESID 192 (L): CB 41.748 41.748 42.112 -0.364 RESID 192 (L): H 8.054 8.054 7.409 0.645 RESID 193 (S): N 114.424 114.424 114.543 -0.119 RESID 193 (S): HA 4.299 4.299 4.198 0.101 RESID 193 (S): C 176.327 176.327 177.060 -0.733 RESID 193 (S): CA 60.659 60.659 61.293 -0.634 RESID 193 (S): CB 63.268 63.268 62.849 0.419 RESID 193 (S): H 8.057 8.057 8.676 -0.619 RESID 194 (E): N 121.340 121.340 122.400 -1.060 RESID 194 (E): HA 4.230 4.230 3.993 0.237 RESID 194 (E): C 178.155 178.155 178.739 -0.584 RESID 194 (E): CA 58.121 58.121 59.473 -1.352 RESID 194 (E): CB 29.206 29.206 29.041 0.165 RESID 194 (E): H 8.039 8.039 8.311 -0.272 RESID 195 (I): N 119.134 119.134 119.916 -0.782 RESID 195 (I): HA 3.832 3.832 3.852 -0.020 RESID 195 (I): C 177.279 177.279 177.182 0.097 RESID 195 (I): CA 63.991 63.991 63.575 0.416 RESID 195 (I): CB 37.968 37.968 38.118 -0.150 RESID 195 (I): H 7.918 7.918 7.871 0.047 RESID 196 (E): N 119.823 119.823 119.536 0.287 RESID 196 (E): HA 4.111 4.111 4.026 0.085 RESID 196 (E): C 178.239 178.239 177.938 0.301 RESID 196 (E): CA 58.518 58.518 58.201 0.317 RESID 196 (E): CB 29.353 29.353 28.877 0.477 RESID 196 (E): H 8.159 8.159 8.271 -0.112 RESID 197 (T): N 112.638 112.638 115.105 -2.467 RESID 197 (T): HA 4.193 4.193 4.139 0.054 RESID 197 (T): C 175.843 175.843 176.152 -0.309 RESID 197 (T): CA 64.214 64.214 64.954 -0.740 RESID 197 (T): CB 69.353 69.353 68.333 1.020 RESID 197 (T): H 7.976 7.976 7.842 0.134 RESID 198 (R): N 120.624 120.624 118.733 1.891 RESID 198 (R): HA 4.492 4.492 4.149 0.343 RESID 198 (R): C 176.678 176.678 178.019 -1.341 RESID 198 (R): CA 56.393 56.393 59.176 -2.783 RESID 198 (R): CB 29.911 29.911 30.135 -0.224 RESID 198 (R): H 7.891 7.891 8.053 -0.162 RESID 199 (H): N 118.587 118.587 116.718 1.869 RESID 199 (H): HA 4.540 4.540 4.585 -0.045 RESID 199 (H): C 175.801 175.801 176.718 -0.917 RESID 199 (H): CA 57.741 57.741 58.153 -0.411 RESID 199 (H): CB 28.876 28.876 30.455 -1.579 RESID 199 (H): H 8.004 8.004 7.506 0.498 RESID 200 (S): N 115.289 115.289 115.593 -0.304 RESID 200 (S): HA 4.170 4.170 3.933 0.237 RESID 200 (S): C 176.444 176.444 176.090 0.354 RESID 200 (S): CA 61.444 61.444 60.570 0.874 RESID 200 (S): CB 62.952 62.952 63.204 -0.252 RESID 200 (S): H 8.501 8.501 7.626 0.875 RESID 201 (E): N 122.331 122.331 123.281 -0.950 RESID 201 (E): HA 4.174 4.174 3.932 0.242 RESID 201 (E): C 178.089 178.089 178.095 -0.006 RESID 201 (E): CA 58.783 58.783 59.930 -1.147 RESID 201 (E): CB 28.655 28.655 29.248 -0.593 RESID 201 (E): H 8.724 8.724 8.099 0.625 RESID 202 (I): N 119.106 119.106 118.783 0.323 RESID 202 (I): HA 3.789 3.789 3.762 0.027 RESID 202 (I): C 177.324 177.324 177.316 0.008 RESID 202 (I): CA 64.184 64.184 64.528 -0.344 RESID 202 (I): CB 37.524 37.524 37.950 -0.426 RESID 202 (I): H 7.975 7.975 7.786 0.189 RESID 203 (I): N 119.885 119.885 120.088 -0.203 RESID 203 (I): HA 3.836 3.836 3.503 0.333 RESID 203 (I): C 178.007 178.007 177.982 0.025 RESID 203 (I): CA 63.751 63.751 64.888 -1.137 RESID 203 (I): CB 37.353 37.353 36.771 0.582 RESID 203 (I): H 7.705 7.705 7.352 0.353 RESID 204 (K): N 119.918 119.918 120.279 -0.361 RESID 204 (K): HA 4.160 4.160 3.925 0.235 RESID 204 (K): C 179.452 179.452 179.473 -0.021 RESID 204 (K): CA 59.072 59.072 60.201 -1.129 RESID 204 (K): CB 32.297 32.297 32.472 -0.175 RESID 204 (K): H 7.602 7.602 8.303 -0.701 RESID 205 (L): N 120.968 120.968 120.160 0.808 RESID 205 (L): HA 4.143 4.143 3.898 0.245 RESID 205 (L): C 178.426 178.426 179.276 -0.850 RESID 205 (L): CA 57.684 57.684 58.349 -0.665 RESID 205 (L): CB 41.765 41.765 41.575 0.190 RESID 205 (L): H 8.002 8.002 7.970 0.032 RESID 206 (E): N 118.707 118.707 118.761 -0.054 RESID 206 (E): HA 3.822 3.822 3.897 -0.075 RESID 206 (E): C 178.165 178.165 179.423 -1.258 RESID 206 (E): CA 60.003 60.003 59.554 0.448 RESID 206 (E): CB 28.634 28.634 29.179 -0.545 RESID 206 (E): H 8.499 8.499 8.409 0.090 RESID 207 (N): N 116.838 116.838 117.874 -1.036 RESID 207 (N): HA 4.505 4.505 4.489 0.016 RESID 207 (N): C 177.590 177.590 178.112 -0.522 RESID 207 (N): CA 55.969 55.969 56.005 -0.036 RESID 207 (N): CB 38.386 38.386 38.335 0.051 RESID 207 (N): H 8.361 8.361 8.509 -0.148 RESID 208 (S): N 116.901 116.901 116.066 0.835 RESID 208 (S): HA 4.383 4.383 4.334 0.049 RESID 208 (S): C 175.599 175.599 176.332 -0.733 RESID 208 (S): CA 62.212 62.212 61.499 0.713 RESID 208 (S): CB 63.469 63.469 62.822 0.647 RESID 208 (S): H 8.095 8.095 8.323 -0.228 RESID 209 (I): N 120.945 120.945 122.578 -1.633 RESID 209 (I): HA 3.782 3.782 3.787 -0.005 RESID 209 (I): C 177.524 177.524 177.802 -0.278 RESID 209 (I): CA 64.398 64.398 64.953 -0.555 RESID 209 (I): CB 37.161 37.161 37.972 -0.811 RESID 209 (I): H 8.060 8.060 7.801 0.259 RESID 210 (R): N 120.846 120.846 118.303 2.543 RESID 210 (R): HA 3.996 3.996 4.211 -0.215 RESID 210 (R): C 178.482 178.482 178.861 -0.379 RESID 210 (R): CA 59.779 59.779 59.299 0.480 RESID 210 (R): CB 29.646 29.646 29.972 -0.326 RESID 210 (R): H 8.074 8.074 7.707 0.367 RESID 211 (E): N 118.024 118.024 120.699 -2.675 RESID 211 (E): HA 4.189 4.189 4.244 -0.055 RESID 211 (E): C 179.010 179.010 178.577 0.433 RESID 211 (E): CA 58.833 58.833 58.953 -0.120 RESID 211 (E): CB 28.961 28.961 29.939 -0.978 RESID 211 (E): H 8.035 8.035 7.923 0.112 RESID 212 (L): N 119.851 119.851 119.389 0.462 RESID 212 (L): HA 4.195 4.195 4.087 0.108 RESID 212 (L): C 177.894 177.894 179.089 -1.195 RESID 212 (L): CA 57.187 57.187 58.234 -1.048 RESID 212 (L): CB 41.907 41.907 41.801 0.106 RESID 212 (L): H 8.082 8.082 8.165 -0.083 RESID 213 (H): N 117.539 117.539 118.435 -0.896 RESID 213 (H): HA 4.072 4.072 4.150 -0.078 RESID 213 (H): C 176.235 176.235 177.202 -0.967 RESID 213 (H): CA 60.076 60.076 59.803 0.273 RESID 213 (H): CB 28.658 28.658 29.525 -0.867 RESID 213 (H): H 8.393 8.393 7.935 0.458 RESID 214 (D): N 119.438 119.438 119.134 0.304 RESID 214 (D): HA 4.318 4.318 4.000 0.318 RESID 214 (D): C 177.999 177.999 178.590 -0.591 RESID 214 (D): CA 57.348 57.348 56.339 1.009 RESID 214 (D): CB 39.758 39.758 40.479 -0.721 RESID 214 (D): H 8.506 8.506 7.577 0.929 RESID 215 (M): N 119.774 119.774 120.220 -0.446 RESID 215 (M): HA 4.229 4.229 4.115 0.114 RESID 215 (M): C 178.255 178.255 178.046 0.209 RESID 215 (M): CA 58.675 58.675 58.998 -0.323 RESID 215 (M): CB 32.770 32.770 32.504 0.266 RESID 215 (M): H 8.097 8.097 8.152 -0.055 RESID 216 (F): N 118.344 118.344 119.591 -1.247 RESID 216 (F): HA 4.246 4.246 4.032 0.214 RESID 216 (F): C 177.330 177.330 177.151 0.179 RESID 216 (F): CA 61.052 61.052 61.847 -0.795 RESID 216 (F): CB 38.761 38.761 38.864 -0.103 RESID 216 (F): H 8.257 8.257 8.356 -0.099 RESID 217 (M): N 117.467 117.467 114.706 2.761 RESID 217 (M): HA 4.229 4.229 4.245 -0.016 RESID 217 (M): C 178.469 178.469 177.367 1.102 RESID 217 (M): CA 57.564 57.564 57.524 0.040 RESID 217 (M): CB 30.952 30.952 32.013 -1.061 RESID 217 (M): H 8.094 8.094 8.372 -0.278 RESID 218 (D): N 119.458 119.458 120.847 -1.389 RESID 218 (D): HA 4.508 4.508 4.444 0.064 RESID 218 (D): C 178.501 178.501 178.801 -0.300 RESID 218 (D): CA 56.393 56.393 56.965 -0.572 RESID 218 (D): CB 40.027 40.027 40.491 -0.464 RESID 218 (D): H 8.007 8.007 8.153 -0.146 RESID 219 (M): N 119.113 119.113 119.063 0.050 RESID 219 (M): HA 4.185 4.185 4.073 0.112 RESID 219 (M): C 177.469 177.469 177.497 -0.028 RESID 219 (M): CA 57.982 57.982 58.383 -0.401 RESID 219 (M): CB 32.437 32.437 32.415 0.022 RESID 219 (M): H 8.013 8.013 8.540 -0.527 RESID 220 (A): N 121.361 121.361 121.876 -0.515 RESID 220 (A): HA 3.911 3.911 3.954 -0.043 RESID 220 (A): C 179.099 179.099 179.539 -0.440 RESID 220 (A): CA 55.165 55.165 54.852 0.313 RESID 220 (A): CB 18.042 18.042 18.161 -0.119 RESID 220 (A): H 8.349 8.349 7.601 0.748 RESID 221 (M): N 114.957 114.957 118.169 -3.212 RESID 221 (M): HA 4.245 4.245 4.155 0.090 RESID 221 (M): C 178.381 178.381 178.128 0.253 RESID 221 (M): CA 57.652 57.652 58.211 -0.559 RESID 221 (M): CB 32.256 32.256 32.083 0.173 RESID 221 (M): H 7.872 7.872 8.127 -0.255 RESID 222 (L): N 120.635 120.635 118.210 2.425 RESID 222 (L): HA 4.198 4.198 4.025 0.173 RESID 222 (L): C 178.808 178.808 179.170 -0.362 RESID 222 (L): CA 57.339 57.339 57.006 0.333 RESID 222 (L): CB 42.080 42.080 41.119 0.961 RESID 222 (L): H 7.777 7.777 7.747 0.030 RESID 223 (V): N 116.988 116.988 118.705 -1.717 RESID 223 (V): HA 3.782 3.782 3.491 0.291 RESID 223 (V): C 177.088 177.088 178.291 -1.203 RESID 223 (V): CA 64.764 64.764 67.036 -2.272 RESID 223 (V): CB 31.934 31.934 31.817 0.117 RESID 223 (V): H 7.858 7.858 7.951 -0.093 RESID 224 (E): N 118.582 118.582 118.793 -0.211 RESID 224 (E): HA 4.133 4.133 4.168 -0.035 RESID 224 (E): C 177.274 177.274 178.740 -1.466 RESID 224 (E): CA 57.739 57.739 58.928 -1.189 RESID 224 (E): CB 28.961 28.961 29.734 -0.773 RESID 224 (E): H 8.081 8.081 7.602 0.479 RESID 225 (S): N 113.004 113.004 114.706 -1.702 RESID 225 (S): HA 4.498 4.498 4.363 0.135 RESID 225 (S): C 174.990 174.990 176.535 -1.545 RESID 225 (S): CA 59.224 59.224 60.872 -1.648 RESID 225 (S): CB 63.845 63.845 63.622 0.223 RESID 225 (S): H 7.871 7.871 7.841 0.030 RESID 226 (Q): N 121.028 121.028 122.152 -1.124 RESID 226 (Q): HA 4.487 4.487 4.302 0.185 RESID 226 (Q): C 176.567 176.567 177.667 -1.100 RESID 226 (Q): CA 55.489 55.489 56.249 -0.760 RESID 226 (Q): CB 28.198 28.198 28.182 0.016 RESID 226 (Q): H 8.023 8.023 7.913 0.110 RESID 227 (G): N 108.578 108.578 108.493 0.085 RESID 227 (G): C 175.181 175.181 175.834 -0.653 RESID 227 (G): CA 47.163 47.163 46.786 0.377 RESID 227 (G): H 8.227 8.227 8.695 -0.468 RESID 228 (E): N 120.335 120.335 120.744 -0.409 RESID 228 (E): HA 4.240 4.240 3.967 0.273 RESID 228 (E): C 178.110 178.110 178.558 -0.448 RESID 228 (E): CA 58.371 58.371 59.198 -0.827 RESID 228 (E): CB 29.022 29.022 29.444 -0.422 RESID 228 (E): H 8.439 8.439 7.733 0.706 RESID 229 (M): N 118.999 118.999 118.705 0.294 RESID 229 (M): HA 4.264 4.264 4.327 -0.063 RESID 229 (M): C 177.966 177.966 178.656 -0.690 RESID 229 (M): CA 57.836 57.836 57.347 0.489 RESID 229 (M): CB 32.542 32.542 33.050 -0.508 RESID 229 (M): H 8.063 8.063 7.506 0.557 RESID 230 (I): N 118.926 118.926 120.902 -1.976 RESID 230 (I): HA 3.724 3.724 3.625 0.099 RESID 230 (I): C 177.199 177.199 177.989 -0.790 RESID 230 (I): CA 64.318 64.318 64.679 -0.361 RESID 230 (I): CB 36.634 36.634 37.803 -1.169 RESID 230 (I): H 8.094 8.094 8.428 -0.334 RESID 231 (D): N 120.142 120.142 121.042 -0.900 RESID 231 (D): HA 4.402 4.402 4.339 0.063 RESID 231 (D): C 178.376 178.376 178.369 0.007 RESID 231 (D): CA 57.251 57.251 57.896 -0.645 RESID 231 (D): CB 40.576 40.576 40.388 0.188 RESID 231 (D): H 8.017 8.017 8.280 -0.263 RESID 232 (R): N 118.772 118.772 118.759 0.013 RESID 232 (R): HA 4.182 4.182 4.033 0.149 RESID 232 (R): C 179.319 179.319 178.814 0.505 RESID 232 (R): CA 58.325 58.325 57.951 0.374 RESID 232 (R): CB 29.957 29.957 29.253 0.704 RESID 232 (R): H 7.867 7.867 7.848 0.019 RESID 233 (I): N 121.049 121.049 120.157 0.892 RESID 233 (I): HA 3.782 3.782 3.826 -0.044 RESID 233 (I): C 177.345 177.345 176.728 0.617 RESID 233 (I): CA 65.316 65.316 63.776 1.540 RESID 233 (I): CB 36.915 36.915 38.084 -1.169 RESID 233 (I): H 8.350 8.350 7.706 0.644 RESID 234 (E): N 119.447 119.447 119.521 -0.074 RESID 234 (E): HA 3.838 3.838 4.022 -0.184 RESID 234 (E): C 177.650 177.650 178.848 -1.198 RESID 234 (E): CA 59.954 59.954 59.544 0.410 RESID 234 (E): CB 28.443 28.443 29.705 -1.262 RESID 234 (E): H 8.631 8.631 8.476 0.155 RESID 235 (Y): N 118.498 118.498 119.310 -0.812 RESID 235 (Y): HA 4.268 4.268 4.153 0.115 RESID 235 (Y): C 177.696 177.696 177.606 0.090 RESID 235 (Y): CA 60.773 60.773 61.305 -0.532 RESID 235 (Y): CB 38.560 38.560 38.093 0.467 RESID 235 (Y): H 8.256 8.256 8.055 0.201 RESID 236 (N): N 117.951 117.951 117.742 0.209 RESID 236 (N): HA 4.470 4.470 4.355 0.115 RESID 236 (N): C 177.240 177.240 177.081 0.159 RESID 236 (N): CA 56.520 56.520 56.114 0.406 RESID 236 (N): CB 39.307 39.307 38.162 1.145 RESID 236 (N): H 8.006 8.006 7.633 0.373 RESID 237 (V): N 120.125 120.125 120.748 -0.623 RESID 237 (V): HA 3.644 3.644 3.602 0.042 RESID 237 (V): C 177.249 177.249 177.716 -0.467 RESID 237 (V): CA 66.947 66.947 66.497 0.450 RESID 237 (V): CB 31.552 31.552 31.275 0.277 RESID 237 (V): H 8.610 8.610 8.505 0.105 RESID 238 (E): N 118.970 118.970 118.834 0.136 RESID 238 (E): HA 3.847 3.847 3.814 0.033 RESID 238 (E): C 178.608 178.608 178.792 -0.184 RESID 238 (E): CA 59.901 59.901 59.679 0.222 RESID 238 (E): CB 28.611 28.611 29.330 -0.719 RESID 238 (E): H 8.418 8.418 8.490 -0.072 RESID 239 (H): N 115.486 115.486 118.095 -2.609 RESID 239 (H): HA 4.426 4.426 4.260 0.166 RESID 239 (H): C 176.835 176.835 177.119 -0.284 RESID 239 (H): CA 58.269 58.269 59.047 -0.778 RESID 239 (H): CB 28.448 28.448 30.287 -1.839 RESID 239 (H): H 7.990 7.990 7.453 0.537 RESID 240 (A): N 123.105 123.105 121.664 1.441 RESID 240 (A): HA 4.162 4.162 4.007 0.155 RESID 240 (A): C 178.613 178.613 179.829 -1.216 RESID 240 (A): CA 55.386 55.386 55.338 0.048 RESID 240 (A): CB 18.592 18.592 18.221 0.371 RESID 240 (A): H 8.147 8.147 7.701 0.446 RESID 241 (V): N 117.142 117.142 116.486 0.656 RESID 241 (V): HA 3.505 3.505 3.637 -0.132 RESID 241 (V): C 177.530 177.530 178.341 -0.811 RESID 241 (V): CA 66.823 66.823 66.849 -0.026 RESID 241 (V): CB 31.286 31.286 30.814 0.472 RESID 241 (V): H 8.273 8.273 7.930 0.343 RESID 242 (D): N 118.787 118.787 120.899 -2.112 RESID 242 (D): HA 4.334 4.334 4.329 0.005 RESID 242 (D): C 178.056 178.056 178.071 -0.015 RESID 242 (D): CA 57.492 57.492 57.707 -0.215 RESID 242 (D): CB 40.844 40.844 40.910 -0.066 RESID 242 (D): H 7.979 7.979 7.955 0.024 RESID 243 (Y): N 118.780 118.780 119.949 -1.169 RESID 243 (Y): HA 4.053 4.053 4.137 -0.084 RESID 243 (Y): C 178.107 178.107 177.610 0.497 RESID 243 (Y): CA 61.771 61.771 61.299 0.472 RESID 243 (Y): CB 38.716 38.716 38.893 -0.177 RESID 243 (Y): H 7.899 7.899 7.516 0.383 RESID 244 (V): N 118.576 118.576 119.409 -0.833 RESID 244 (V): HA 3.515 3.515 3.297 0.218 RESID 244 (V): C 177.290 177.290 177.536 -0.246 RESID 244 (V): CA 66.748 66.748 67.695 -0.947 RESID 244 (V): CB 31.458 31.458 31.377 0.081 RESID 244 (V): H 8.168 8.168 8.740 -0.572 RESID 245 (E): N 118.259 118.259 119.070 -0.811 RESID 245 (E): HA 3.859 3.859 3.846 0.013 RESID 245 (E): C 178.882 178.882 178.858 0.024 RESID 245 (E): CA 59.836 59.836 59.735 0.101 RESID 245 (E): CB 28.159 28.159 29.344 -1.185 RESID 245 (E): H 8.660 8.660 7.735 0.925 RESID 246 (R): N 118.067 118.067 117.887 0.180 RESID 246 (R): HA 4.025 4.025 4.014 0.011 RESID 246 (R): C 177.943 177.943 177.860 0.083 RESID 246 (R): CA 58.811 58.811 57.758 1.053 RESID 246 (R): CB 30.026 30.026 29.932 0.094 RESID 246 (R): H 7.939 7.939 7.802 0.137 RESID 247 (A): N 121.118 121.118 122.389 -1.271 RESID 247 (A): HA 4.130 4.130 3.965 0.165 RESID 247 (A): C 179.284 179.284 178.823 0.461 RESID 247 (A): CA 54.422 54.422 54.634 -0.212 RESID 247 (A): CB 18.630 18.630 18.516 0.114 RESID 247 (A): H 7.864 7.864 7.689 0.175 RESID 248 (V): HA 4.133 4.133 3.551 0.582 RESID 248 (V): C 176.226 176.226 178.087 -1.861 RESID 248 (V): CA 62.809 62.809 66.435 -3.626 RESID 248 (V): CB 32.530 32.530 30.440 2.090 RESID 248 (V): H 7.795 7.795 8.496 -0.701 RESID 249 (S): N 115.834 115.834 115.299 0.535 RESID 249 (S): HA 4.388 4.388 4.211 0.177 RESID 249 (S): C 174.487 174.487 176.445 -1.958 RESID 249 (S): CA 59.228 59.228 61.526 -2.297 RESID 249 (S): CB 63.749 63.749 62.794 0.955 RESID 249 (S): H 7.763 7.763 7.885 -0.122 RESID 250 (D): N 121.506 121.506 122.343 -0.837 RESID 250 (D): HA 4.386 4.386 4.671 -0.285 RESID 250 (D): C 177.084 177.084 178.487 -1.403 RESID 250 (D): CA 54.533 54.533 57.045 -2.512 RESID 250 (D): CB 41.098 41.098 41.801 -0.703 RESID 250 (D): H 8.323 8.323 8.036 0.287 RESID 251 (T): N 114.645 114.645 117.537 -2.892 RESID 251 (T): HA 4.194 4.194 3.905 0.289 RESID 251 (T): C 175.317 175.317 175.842 -0.525 RESID 251 (T): CA 63.430 63.430 66.175 -2.745 RESID 251 (T): CB 69.285 69.285 68.993 0.292 RESID 251 (T): H 8.037 8.037 8.264 -0.227 RESID 252 (K): N 121.703 121.703 119.432 2.271 RESID 252 (K): HA 4.192 4.192 4.091 0.101 RESID 252 (K): C 177.074 177.074 176.515 0.559 RESID 252 (K): CA 57.401 57.401 57.308 0.093 RESID 252 (K): CB 32.143 32.143 32.788 -0.645 RESID 252 (K): H 8.234 8.234 7.711 0.523 RESID 253 (K): N 119.499 119.499 115.104 4.395 RESID 253 (K): HA 4.213 4.213 3.949 0.264 RESID 253 (K): C 176.337 176.337 175.239 1.098 RESID 253 (K): CA 57.015 57.015 57.228 -0.214 RESID 253 (K): CB 32.840 32.840 31.465 1.375 RESID 253 (K): H 7.880 7.880 8.050 -0.170 RESID 254 (A): N 123.231 123.231 118.707 4.524 RESID 254 (A): HA 4.285 4.285 4.054 0.231 RESID 254 (A): C 177.856 177.856 175.574 2.282 RESID 254 (A): CA 52.979 52.979 52.959 0.020 RESID 254 (A): CB 19.004 19.004 18.671 0.333 RESID 254 (A): H 8.020 8.020 8.075 -0.055 RESID 255 (V): N 117.933 117.933 122.471 -4.538 RESID 255 (V): HA 4.008 4.008 4.165 -0.157 RESID 255 (V): C 176.379 176.379 173.948 2.431 RESID 255 (V): CA 62.951 62.951 61.844 1.107 RESID 255 (V): CB 32.572 32.572 32.739 -0.167 RESID 255 (V): H 7.882 7.882 8.144 -0.262 RESID 256 (K): N 122.825 122.825 125.368 -2.543 RESID 256 (K): HA 4.188 4.188 4.688 -0.500 RESID 256 (K): C 176.537 176.537 174.654 1.883 RESID 256 (K): CA 57.037 57.037 55.304 1.733 RESID 256 (K): CB 32.665 32.665 33.184 -0.519 RESID 256 (K): H 8.109 8.109 7.779 0.330 RESID 257 (Y): N 119.393 119.393 121.072 -1.679 RESID 257 (Y): HA 4.529 4.529 4.598 -0.069 RESID 257 (Y): C 175.850 175.850 174.668 1.182 RESID 257 (Y): CA 58.124 58.124 58.324 -0.200 RESID 257 (Y): CB 38.603 38.603 39.830 -1.227 RESID 257 (Y): H 7.921 7.921 8.346 -0.425 RESID 258 (Q): N 120.883 120.883 122.555 -1.672 RESID 258 (Q): HA 4.276 4.276 4.059 0.217 RESID 258 (Q): C 176.209 176.209 175.696 0.513 RESID 258 (Q): CA 56.411 56.411 56.226 0.185 RESID 258 (Q): CB 29.223 29.223 29.472 -0.249 RESID 258 (Q): H 8.122 8.122 8.310 -0.188 RESID 259 (S): N 116.610 116.610 118.345 -1.735 RESID 259 (S): HA 4.401 4.401 4.344 0.057 RESID 259 (S): C 175.485 175.485 175.225 0.260 RESID 259 (S): CA 58.908 58.908 58.957 -0.049 RESID 259 (S): CB 63.212 63.212 63.146 0.066 RESID 259 (S): H 8.243 8.243 8.687 -0.444 RESID 260 (K): N 123.792 123.792 123.156 0.636 RESID 260 (K): HA 4.155 4.155 4.037 0.118 RESID 260 (K): C 177.812 177.812 178.034 -0.222 RESID 260 (K): CA 58.295 58.295 59.017 -0.722 RESID 260 (K): CB 31.823 31.823 32.448 -0.625 RESID 260 (K): H 8.459 8.459 8.563 -0.104 RESID 261 (A): N 122.222 122.222 122.327 -0.105 RESID 261 (A): HA 4.190 4.190 4.002 0.188 RESID 261 (A): C 179.093 179.093 179.489 -0.396 RESID 261 (A): CA 54.348 54.348 55.229 -0.881 RESID 261 (A): CB 18.713 18.713 17.972 0.741 RESID 261 (A): H 8.127 8.127 7.839 0.288 RESID 262 (R): N 119.361 119.361 117.595 1.766 RESID 262 (R): HA 4.044 4.044 3.973 0.071 RESID 262 (R): C 177.637 177.637 178.859 -1.222 RESID 262 (R): CA 58.982 58.982 58.352 0.630 RESID 262 (R): CB 29.255 29.255 29.333 -0.078 RESID 262 (R): H 7.981 7.981 7.957 0.024 RESID 263 (R): N 118.635 118.635 119.467 -0.832 RESID 263 (R): HA 3.881 3.881 4.175 -0.294 RESID 263 (R): C 177.705 177.705 178.659 -0.954 RESID 263 (R): CA 59.421 59.421 59.001 0.420 RESID 263 (R): CB 29.195 29.195 30.298 -1.103 RESID 263 (R): H 8.134 8.134 8.277 -0.143 RESID 264 (K): N 118.667 118.667 119.667 -1.000 RESID 264 (K): HA 3.953 3.953 4.069 -0.116 RESID 264 (K): C 177.731 177.731 178.896 -1.165 RESID 264 (K): CA 59.864 59.864 59.123 0.741 RESID 264 (K): CB 32.175 32.175 32.072 0.103 RESID 264 (K): H 7.935 7.935 7.732 0.203 RESID 265 (K): N 117.648 117.648 119.730 -2.082 RESID 265 (K): HA 3.873 3.873 3.986 -0.113 RESID 265 (K): C 178.066 178.066 178.918 -0.852 RESID 265 (K): CA 60.158 60.158 59.447 0.711 RESID 265 (K): CB 32.371 32.371 32.147 0.224 RESID 265 (K): H 7.796 7.796 8.448 -0.652 RESID 266 (I): N 117.163 117.163 119.556 -2.393 RESID 266 (I): HA 3.583 3.583 3.680 -0.097 RESID 266 (I): C 177.318 177.318 177.593 -0.275 RESID 266 (I): CA 65.301 65.301 64.644 0.657 RESID 266 (I): CB 36.677 36.677 38.077 -1.400 RESID 266 (I): H 8.130 8.130 7.482 0.648 RESID 267 (M): N 118.117 118.117 115.607 2.510 RESID 267 (M): HA 4.017 4.017 4.225 -0.208 RESID 267 (M): C 178.209 178.209 177.734 0.475 RESID 267 (M): CA 59.376 59.376 58.260 1.116 RESID 267 (M): CB 31.688 31.688 33.183 -1.495 RESID 267 (M): H 8.254 8.254 7.930 0.324 RESID 268 (I): N 119.181 119.181 118.028 1.153 RESID 268 (I): HA 3.564 3.564 3.891 -0.327 RESID 268 (I): C 177.990 177.990 178.269 -0.279 RESID 268 (I): CA 66.043 66.043 63.768 2.275 RESID 268 (I): CB 37.361 37.361 38.613 -1.252 RESID 268 (I): H 8.283 8.283 7.874 0.409 RESID 269 (I): N 120.276 120.276 120.083 0.193 RESID 269 (I): HA 3.547 3.547 3.889 -0.342 RESID 269 (I): C 177.703 177.703 178.017 -0.314 RESID 269 (I): CA 66.263 66.263 63.015 3.248 RESID 269 (I): CB 37.391 37.391 36.718 0.673 RESID 269 (I): H 8.194 8.194 7.962 0.232 RESID 270 (I): N 118.447 118.447 119.948 -1.501 RESID 270 (I): HA 3.518 3.518 3.675 -0.157 RESID 270 (I): C 177.667 177.667 178.618 -0.951 RESID 270 (I): CA 66.082 66.082 65.532 0.550 RESID 270 (I): CB 37.342 37.342 37.510 -0.168 RESID 270 (I): H 8.563 8.563 7.646 0.917 RESID 271 (C): N 116.817 116.817 117.851 -1.034 RESID 271 (C): HA 3.974 3.974 4.171 -0.197 RESID 271 (C): C 176.414 176.414 176.744 -0.330 RESID 271 (C): CA 64.957 64.957 62.795 2.162 RESID 271 (C): CB 26.969 26.969 27.141 -0.172 RESID 271 (C): H 8.247 8.247 7.803 0.444 RESID 272 (C): N 116.793 116.793 119.463 -2.670 RESID 272 (C): HA 3.992 3.992 3.995 -0.003 RESID 272 (C): C 176.377 176.377 176.816 -0.439 RESID 272 (C): CA 64.853 64.853 64.103 0.750 RESID 272 (C): CB 26.896 26.896 27.662 -0.766 RESID 272 (C): H 8.268 8.268 7.697 0.571 RESID 273 (V): N 119.529 119.529 119.448 0.081 RESID 273 (V): HA 3.508 3.508 3.683 -0.175 RESID 273 (V): C 177.196 177.196 178.194 -0.998 RESID 273 (V): CA 66.849 66.849 66.989 -0.140 RESID 273 (V): CB 31.230 31.230 31.346 -0.116 RESID 273 (V): H 8.281 8.281 8.310 -0.029 RESID 274 (I): N 118.463 118.463 119.929 -1.466 RESID 274 (I): HA 3.539 3.539 3.762 -0.223 RESID 274 (I): C 177.642 177.642 178.186 -0.544 RESID 274 (I): CA 65.645 65.645 63.744 1.901 RESID 274 (I): CB 36.918 36.918 35.938 0.980 RESID 274 (I): H 8.187 8.187 7.440 0.747 RESID 275 (L): N 118.477 118.477 120.275 -1.798 RESID 275 (L): HA 3.965 3.965 3.933 0.032 RESID 275 (L): C 178.758 178.758 178.602 0.156 RESID 275 (L): CA 58.358 58.358 58.030 0.328 RESID 275 (L): CB 41.568 41.568 40.619 0.949 RESID 275 (L): H 8.348 8.348 7.591 0.757 RESID 276 (G): N 106.439 106.439 105.073 1.366 RESID 276 (G): C 174.680 174.680 176.393 -1.713 RESID 276 (G): CA 47.573 47.573 46.821 0.752 RESID 276 (G): H 8.625 8.625 7.724 0.901 RESID 277 (I): N 121.388 121.388 122.432 -1.044 RESID 277 (I): HA 3.635 3.635 3.821 -0.186 RESID 277 (I): C 178.896 178.896 177.537 1.359 RESID 277 (I): CA 65.852 65.852 63.613 2.239 RESID 277 (I): CB 37.514 37.514 38.187 -0.673 RESID 277 (I): H 8.432 8.432 7.888 0.544 RESID 278 (I): N 122.150 122.150 120.931 1.219 RESID 278 (I): HA 3.583 3.583 3.437 0.146 RESID 278 (I): C 179.111 179.111 177.764 1.347 RESID 278 (I): CA 66.047 66.047 65.847 0.201 RESID 278 (I): CB 37.667 37.667 37.553 0.114 RESID 278 (I): H 8.409 8.409 8.293 0.116 RESID 279 (I): N 121.749 121.749 119.459 2.290 RESID 279 (I): HA 3.571 3.571 3.643 -0.072 RESID 279 (I): C 177.834 177.834 178.087 -0.253 RESID 279 (I): CA 66.021 66.021 65.538 0.483 RESID 279 (I): CB 37.514 37.514 37.781 -0.267 RESID 279 (I): H 8.880 8.880 7.350 1.530 RESID 280 (A): N 121.381 121.381 119.804 1.577 RESID 280 (A): HA 3.922 3.922 4.033 -0.111 RESID 280 (A): C 179.122 179.122 179.521 -0.399 RESID 280 (A): CA 55.524 55.524 54.764 0.760 RESID 280 (A): CB 18.533 18.533 17.885 0.648 RESID 280 (A): H 8.828 8.828 7.699 1.129 RESID 281 (S): N 110.877 110.877 114.205 -3.328 RESID 281 (S): HA 4.189 4.189 4.283 -0.094 RESID 281 (S): C 175.311 175.311 177.425 -2.114 RESID 281 (S): CA 61.913 61.913 61.529 0.383 RESID 281 (S): CB 63.680 63.680 62.853 0.827 RESID 281 (S): H 8.223 8.223 8.066 0.157 RESID 282 (T): N 114.883 114.883 117.994 -3.111 RESID 282 (T): HA 4.222 4.222 4.014 0.208 RESID 282 (T): C 176.463 176.463 176.463 0.000 RESID 282 (T): CA 64.916 64.916 65.892 -0.976 RESID 282 (T): CB 69.227 69.227 68.330 0.897 RESID 282 (T): H 7.854 7.854 7.854 0.000 RESID 283 (I): N 119.990 119.990 118.420 1.570 RESID 283 (I): HA 4.060 4.060 4.139 -0.079 RESID 283 (I): C 176.934 176.934 177.588 -0.654 RESID 283 (I): CA 63.229 63.229 61.940 1.289 RESID 283 (I): CB 37.993 37.993 37.450 0.543 RESID 283 (I): H 8.222 8.222 7.577 0.645 RESID 284 (G): N 106.405 106.405 108.560 -2.155 RESID 284 (G): C 174.100 174.100 175.625 -1.525 RESID 284 (G): CA 46.073 46.073 45.576 0.497 RESID 284 (G): H 8.116 8.116 8.362 -0.246 RESID 285 (G): N 106.212 106.212 107.640 -1.428 RESID 285 (G): C 175.550 175.550 175.317 0.233 RESID 285 (G): CA 46.052 46.052 45.095 0.957 RESID 285 (G): H 7.845 7.845 7.816 0.029 RESID 286 (I): N 117.370 117.370 120.248 -2.878 RESID 286 (I): HA 3.849 3.849 3.913 -0.064 RESID 286 (I): C 175.376 175.376 177.116 -1.740 RESID 286 (I): CA 63.071 63.071 64.175 -1.104 RESID 286 (I): CB 38.006 38.006 38.353 -0.347 RESID 286 (I): H 7.720 7.720 7.976 -0.256 RESID 287 (F): N 117.041 117.041 119.182 -2.141 RESID 287 (F): HA 4.708 4.708 4.476 0.232 RESID 287 (F): C 175.096 175.096 177.153 -2.057 RESID 287 (F): CA 57.297 57.297 59.489 -2.192 RESID 287 (F): CB 39.358 39.358 39.060 0.298 RESID 287 (F): H 8.079 8.079 8.264 -0.185 N HA C CA CB H RESID 182 (H): ----- 0.349 0.686 -0.581 -0.239 ----- RESID 183 (M): 1.723 0.456 -1.191 -1.119 0.252 0.378 RESID 184 (D): 2.285 0.373 0.463 -1.512 0.721 -0.335 RESID 185 (S): 0.238 0.209 0.226 0.172 1.360 -0.360 RESID 186 (S): 1.356 0.231 -1.165 -1.488 0.538 0.069 RESID 187 (I): 0.571 0.151 -1.549 -1.242 0.050 -0.002 RESID 188 (S): 3.925 -0.073 1.050 1.108 2.341 -0.267 RESID 189 (K): -0.792 0.084 0.247 -1.116 -0.084 -0.261 RESID 190 (Q): 1.292 0.238 -0.646 -1.344 0.766 0.113 RESID 191 (A): 2.247 0.011 -0.816 0.061 0.506 0.075 RESID 192 (L): -1.384 0.048 -0.572 -0.363 -0.364 0.645 RESID 193 (S): -0.119 0.101 -0.733 -0.634 0.419 -0.619 RESID 194 (E): -1.060 0.237 -0.584 -1.352 0.165 -0.272 RESID 195 (I): -0.782 -0.020 0.097 0.416 -0.150 0.047 RESID 196 (E): 0.287 0.085 0.301 0.317 0.477 -0.112 RESID 197 (T): -2.467 0.054 -0.309 -0.740 1.020 0.134 RESID 198 (R): 1.891 0.343 -1.341 -2.783 -0.224 -0.162 RESID 199 (H): 1.869 -0.045 -0.917 -0.411 -1.579 0.498 RESID 200 (S): -0.304 0.237 0.354 0.874 -0.252 0.875 RESID 201 (E): -0.950 0.242 -0.006 -1.147 -0.593 0.625 RESID 202 (I): 0.323 0.027 0.008 -0.344 -0.426 0.189 RESID 203 (I): -0.203 0.333 0.025 -1.137 0.582 0.353 RESID 204 (K): -0.361 0.235 -0.021 -1.129 -0.175 -0.701 RESID 205 (L): 0.808 0.245 -0.850 -0.665 0.190 0.032 RESID 206 (E): -0.054 -0.075 -1.258 0.448 -0.545 0.090 RESID 207 (N): -1.036 0.016 -0.522 -0.036 0.051 -0.148 RESID 208 (S): 0.835 0.049 -0.733 0.713 0.647 -0.228 RESID 209 (I): -1.633 -0.005 -0.278 -0.555 -0.811 0.259 RESID 210 (R): 2.543 -0.215 -0.379 0.480 -0.326 0.367 RESID 211 (E): -2.675 -0.055 0.433 -0.120 -0.978 0.112 RESID 212 (L): 0.462 0.108 -1.195 -1.048 0.106 -0.083 RESID 213 (H): -0.896 -0.078 -0.967 0.273 -0.867 0.458 RESID 214 (D): 0.304 0.318 -0.591 1.009 -0.721 0.929 RESID 215 (M): -0.446 0.114 0.209 -0.323 0.266 -0.055 RESID 216 (F): -1.247 0.214 0.179 -0.795 -0.103 -0.099 RESID 217 (M): 2.761 -0.016 1.102 0.040 -1.061 -0.278 RESID 218 (D): -1.389 0.064 -0.300 -0.572 -0.464 -0.146 RESID 219 (M): 0.050 0.112 -0.028 -0.401 0.022 -0.527 RESID 220 (A): -0.515 -0.043 -0.440 0.313 -0.119 0.748 RESID 221 (M): -3.212 0.090 0.253 -0.559 0.173 -0.255 RESID 222 (L): 2.425 0.173 -0.362 0.333 0.961 0.030 RESID 223 (V): -1.717 0.291 -1.203 -2.272 0.117 -0.093 RESID 224 (E): -0.211 -0.035 -1.466 -1.189 -0.773 0.479 RESID 225 (S): -1.702 0.135 -1.545 -1.648 0.223 0.030 RESID 226 (Q): -1.124 0.185 -1.100 -0.760 0.016 0.110 RESID 227 (G): 0.085 ----- -0.653 0.377 ----- -0.468 RESID 228 (E): -0.409 0.273 -0.448 -0.827 -0.422 0.706 RESID 229 (M): 0.294 -0.063 -0.690 0.489 -0.508 0.557 RESID 230 (I): -1.976 0.099 -0.790 -0.361 -1.169 -0.334 RESID 231 (D): -0.900 0.063 0.007 -0.645 0.188 -0.263 RESID 232 (R): 0.013 0.149 0.505 0.374 0.704 0.019 RESID 233 (I): 0.892 -0.044 0.617 1.540 -1.169 0.644 RESID 234 (E): -0.074 -0.184 -1.198 0.410 -1.262 0.155 RESID 235 (Y): -0.812 0.115 0.090 -0.532 0.467 0.201 RESID 236 (N): 0.209 0.115 0.159 0.406 1.145 0.373 RESID 237 (V): -0.623 0.042 -0.467 0.450 0.277 0.105 RESID 238 (E): 0.136 0.033 -0.184 0.222 -0.719 -0.072 RESID 239 (H): -2.609 0.166 -0.284 -0.778 -1.839 0.537 RESID 240 (A): 1.441 0.155 -1.216 0.048 0.371 0.446 RESID 241 (V): 0.656 -0.132 -0.811 -0.026 0.472 0.343 RESID 242 (D): -2.112 0.005 -0.015 -0.215 -0.066 0.024 RESID 243 (Y): -1.169 -0.084 0.497 0.472 -0.177 0.383 RESID 244 (V): -0.833 0.218 -0.246 -0.947 0.081 -0.572 RESID 245 (E): -0.811 0.013 0.024 0.101 -1.185 0.925 RESID 246 (R): 0.180 0.011 0.083 1.053 0.094 0.137 RESID 247 (A): -1.271 0.165 0.461 -0.212 0.114 0.175 RESID 248 (V): ----- 0.582 -1.861 -3.626 2.090 -0.701 RESID 249 (S): 0.535 0.177 -1.958 -2.297 0.955 -0.122 RESID 250 (D): -0.837 -0.285 -1.403 -2.512 -0.703 0.287 RESID 251 (T): -2.892 0.289 -0.525 -2.745 0.292 -0.227 RESID 252 (K): 2.271 0.101 0.559 0.093 -0.645 0.523 RESID 253 (K): 4.395 0.264 1.098 -0.214 1.375 -0.170 RESID 254 (A): 4.524 0.231 2.282 0.020 0.333 -0.055 RESID 255 (V): -4.538 -0.157 2.431 1.107 -0.167 -0.262 RESID 256 (K): -2.543 -0.500 1.883 1.733 -0.519 0.330 RESID 257 (Y): -1.679 -0.069 1.182 -0.200 -1.227 -0.425 RESID 258 (Q): -1.672 0.217 0.513 0.185 -0.249 -0.188 RESID 259 (S): -1.735 0.057 0.260 -0.049 0.066 -0.444 RESID 260 (K): 0.636 0.118 -0.222 -0.722 -0.625 -0.104 RESID 261 (A): -0.105 0.188 -0.396 -0.881 0.741 0.288 RESID 262 (R): 1.766 0.071 -1.222 0.630 -0.078 0.024 RESID 263 (R): -0.832 -0.294 -0.954 0.420 -1.103 -0.143 RESID 264 (K): -1.000 -0.116 -1.165 0.741 0.103 0.203 RESID 265 (K): -2.082 -0.113 -0.852 0.711 0.224 -0.652 RESID 266 (I): -2.393 -0.097 -0.275 0.657 -1.400 0.648 RESID 267 (M): 2.510 -0.208 0.475 1.116 -1.495 0.324 RESID 268 (I): 1.153 -0.327 -0.279 2.275 -1.252 0.409 RESID 269 (I): 0.193 -0.342 -0.314 3.248 0.673 0.232 RESID 270 (I): -1.501 -0.157 -0.951 0.550 -0.168 0.917 RESID 271 (C): -1.034 -0.197 -0.330 2.162 -0.172 0.444 RESID 272 (C): -2.670 -0.003 -0.439 0.750 -0.766 0.571 RESID 273 (V): 0.081 -0.175 -0.998 -0.140 -0.116 -0.029 RESID 274 (I): -1.466 -0.223 -0.544 1.901 0.980 0.747 RESID 275 (L): -1.798 0.032 0.156 0.328 0.949 0.757 RESID 276 (G): 1.366 ----- -1.713 0.752 ----- 0.901 RESID 277 (I): -1.044 -0.186 1.359 2.239 -0.673 0.544 RESID 278 (I): 1.219 0.146 1.347 0.201 0.114 0.116 RESID 279 (I): 2.290 -0.072 -0.253 0.483 -0.267 1.530 RESID 280 (A): 1.577 -0.111 -0.399 0.760 0.648 1.129 RESID 281 (S): -3.328 -0.094 -2.114 0.383 0.827 0.157 RESID 282 (T): -3.111 0.208 0.000 -0.976 0.897 0.000 RESID 283 (I): 1.570 -0.079 -0.654 1.289 0.543 0.645 RESID 284 (G): -2.155 ----- -1.525 0.497 ----- -0.246 RESID 285 (G): -1.428 ----- 0.233 0.957 ----- 0.029 RESID 286 (I): -2.878 -0.064 -1.740 -1.104 -0.347 -0.256 RESID 287 (F): -2.141 0.232 -2.057 -2.192 0.298 -0.185 DATA CS_STAT_INFO N RMS: 1.740 ppm Count: 104 Average Difference: 0.275 +/- 1.726 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 111 Average Difference: -0.060 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 106 Average Difference: 0.315 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 107 Average Difference: 0.121 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 0.750 ppm Count: 103 Average Difference: 0.037 +/- 0.753 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 105 Average Difference: -0.135 +/- 0.425 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.576 -0.094 RESID 181 (S): CA 58.334 58.334 57.590 0.744 RESID 181 (S): CB 63.984 63.984 64.841 -0.857 RESID 182 (H): HA 4.692 4.692 4.372 0.320 RESID 182 (H): C 174.586 174.586 173.680 0.906 RESID 182 (H): CA 55.925 55.925 56.300 -0.374 RESID 182 (H): CB 29.405 29.405 28.860 0.545 RESID 183 (M): N 121.088 121.088 118.240 2.848 RESID 183 (M): HA 4.445 4.445 4.069 0.376 RESID 183 (M): C 175.545 175.545 174.346 1.199 RESID 183 (M): CA 55.680 55.680 55.339 0.341 RESID 183 (M): CB 32.971 32.971 33.261 -0.290 RESID 183 (M): H 8.407 8.407 7.972 0.435 RESID 184 (D): N 121.533 121.533 122.471 -0.938 RESID 184 (D): HA 4.610 4.610 4.821 -0.211 RESID 184 (D): C 176.262 176.262 175.325 0.937 RESID 184 (D): CA 54.388 54.388 54.250 0.138 RESID 184 (D): CB 41.339 41.339 41.995 -0.656 RESID 184 (D): H 8.274 8.274 8.156 0.118 RESID 185 (S): N 115.983 115.983 113.747 2.236 RESID 185 (S): HA 4.457 4.457 4.416 0.041 RESID 185 (S): C 174.746 174.746 174.042 0.704 RESID 185 (S): CA 58.809 58.809 58.234 0.575 RESID 185 (S): CB 63.859 63.859 64.288 -0.429 RESID 185 (S): H 8.207 8.207 8.240 -0.033 RESID 186 (S): N 118.113 118.113 117.918 0.195 RESID 186 (S): HA 4.454 4.454 4.294 0.160 RESID 186 (S): C 175.037 175.037 174.490 0.547 RESID 186 (S): CA 59.085 59.085 58.935 0.150 RESID 186 (S): CB 63.729 63.729 63.376 0.353 RESID 186 (S): H 8.412 8.412 8.151 0.261 RESID 187 (I): N 122.109 122.109 125.565 -3.456 RESID 187 (I): HA 4.100 4.100 3.990 0.110 RESID 187 (I): C 176.356 176.356 175.951 0.405 RESID 187 (I): CA 62.299 62.299 62.728 -0.429 RESID 187 (I): CB 38.038 38.038 38.407 -0.369 RESID 187 (I): H 8.251 8.251 8.281 -0.030 RESID 188 (S): N 117.464 117.464 123.173 -5.709 RESID 188 (S): HA 4.284 4.284 4.488 -0.204 RESID 188 (S): C 175.196 175.196 174.106 1.090 RESID 188 (S): CA 59.718 59.718 58.289 1.429 RESID 188 (S): CB 63.585 63.585 63.592 -0.007 RESID 188 (S): H 8.121 8.121 8.305 -0.184 RESID 189 (K): N 122.035 122.035 123.823 -1.788 RESID 189 (K): HA 4.105 4.105 4.029 0.076 RESID 189 (K): C 178.453 178.453 178.132 0.321 RESID 189 (K): CA 58.526 58.526 59.028 -0.502 RESID 189 (K): CB 32.401 32.401 32.456 -0.055 RESID 189 (K): H 8.185 8.185 8.512 -0.327 RESID 190 (Q): N 119.706 119.706 118.871 0.835 RESID 190 (Q): HA 4.156 4.156 3.964 0.192 RESID 190 (Q): C 177.554 177.554 178.305 -0.751 RESID 190 (Q): CA 58.010 58.010 59.180 -1.170 RESID 190 (Q): CB 28.827 28.827 27.921 0.906 RESID 190 (Q): H 8.166 8.166 8.685 -0.519 RESID 191 (A): N 122.733 122.733 119.753 2.980 RESID 191 (A): HA 4.142 4.142 4.134 0.008 RESID 191 (A): C 178.843 178.843 179.701 -0.858 RESID 191 (A): CA 54.410 54.410 54.719 -0.309 RESID 191 (A): CB 18.632 18.632 17.888 0.744 RESID 191 (A): H 8.245 8.245 8.330 -0.085 RESID 192 (L): N 117.872 117.872 118.957 -1.085 RESID 192 (L): HA 4.134 4.134 4.101 0.033 RESID 192 (L): C 178.558 178.558 178.995 -0.437 RESID 192 (L): CA 57.246 57.246 57.514 -0.268 RESID 192 (L): CB 41.748 41.748 42.101 -0.353 RESID 192 (L): H 8.054 8.054 7.322 0.732 RESID 193 (S): N 114.424 114.424 113.400 1.024 RESID 193 (S): HA 4.299 4.299 4.179 0.120 RESID 193 (S): C 176.327 176.327 177.219 -0.892 RESID 193 (S): CA 60.659 60.659 61.100 -0.441 RESID 193 (S): CB 63.268 63.268 63.065 0.204 RESID 193 (S): H 8.057 8.057 8.623 -0.566 RESID 194 (E): N 121.340 121.340 122.177 -0.837 RESID 194 (E): HA 4.230 4.230 3.962 0.268 RESID 194 (E): C 178.155 178.155 178.963 -0.808 RESID 194 (E): CA 58.121 58.121 59.495 -1.374 RESID 194 (E): CB 29.206 29.206 29.285 -0.079 RESID 194 (E): H 8.039 8.039 8.353 -0.314 RESID 195 (I): N 119.134 119.134 119.059 0.075 RESID 195 (I): HA 3.832 3.832 3.856 -0.024 RESID 195 (I): C 177.279 177.279 178.016 -0.737 RESID 195 (I): CA 63.991 63.991 63.143 0.848 RESID 195 (I): CB 37.968 37.968 37.822 0.146 RESID 195 (I): H 7.918 7.918 7.808 0.110 RESID 196 (E): N 119.823 119.823 119.902 -0.079 RESID 196 (E): HA 4.111 4.111 4.015 0.096 RESID 196 (E): C 178.239 178.239 177.875 0.364 RESID 196 (E): CA 58.518 58.518 58.611 -0.093 RESID 196 (E): CB 29.353 29.353 28.560 0.793 RESID 196 (E): H 8.159 8.159 8.319 -0.160 RESID 197 (T): N 112.638 112.638 115.020 -2.382 RESID 197 (T): HA 4.193 4.193 4.162 0.031 RESID 197 (T): C 175.843 175.843 176.482 -0.639 RESID 197 (T): CA 64.214 64.214 64.573 -0.360 RESID 197 (T): CB 69.353 69.353 68.610 0.743 RESID 197 (T): H 7.976 7.976 7.738 0.238 RESID 198 (R): N 120.624 120.624 119.639 0.985 RESID 198 (R): HA 4.492 4.492 4.131 0.361 RESID 198 (R): C 176.678 176.678 177.268 -0.590 RESID 198 (R): CA 56.393 56.393 58.711 -2.318 RESID 198 (R): CB 29.911 29.911 30.408 -0.497 RESID 198 (R): H 7.891 7.891 8.081 -0.190 RESID 199 (H): N 118.587 118.587 116.086 2.501 RESID 199 (H): HA 4.540 4.540 4.675 -0.135 RESID 199 (H): C 175.801 175.801 177.268 -1.467 RESID 199 (H): CA 57.741 57.741 57.659 0.082 RESID 199 (H): CB 28.876 28.876 31.390 -2.514 RESID 199 (H): H 8.004 8.004 7.541 0.463 RESID 200 (S): N 115.289 115.289 116.708 -1.419 RESID 200 (S): HA 4.170 4.170 3.645 0.525 RESID 200 (S): C 176.444 176.444 176.357 0.087 RESID 200 (S): CA 61.444 61.444 61.885 -0.441 RESID 200 (S): CB 62.952 62.952 63.021 -0.069 RESID 200 (S): H 8.501 8.501 8.446 0.055 RESID 201 (E): N 122.331 122.331 121.254 1.077 RESID 201 (E): HA 4.174 4.174 3.921 0.253 RESID 201 (E): C 178.089 178.089 178.710 -0.621 RESID 201 (E): CA 58.783 58.783 59.457 -0.674 RESID 201 (E): CB 28.655 28.655 29.507 -0.852 RESID 201 (E): H 8.724 8.724 7.628 1.096 RESID 202 (I): N 119.106 119.106 120.290 -1.184 RESID 202 (I): HA 3.789 3.789 3.617 0.172 RESID 202 (I): C 177.324 177.324 177.914 -0.590 RESID 202 (I): CA 64.184 64.184 65.179 -0.995 RESID 202 (I): CB 37.524 37.524 37.710 -0.186 RESID 202 (I): H 7.975 7.975 7.819 0.156 RESID 203 (I): N 119.885 119.885 119.501 0.384 RESID 203 (I): HA 3.836 3.836 3.549 0.287 RESID 203 (I): C 178.007 178.007 178.223 -0.216 RESID 203 (I): CA 63.751 63.751 64.651 -0.900 RESID 203 (I): CB 37.353 37.353 36.526 0.827 RESID 203 (I): H 7.705 7.705 7.189 0.516 RESID 204 (K): N 119.918 119.918 120.294 -0.376 RESID 204 (K): HA 4.160 4.160 3.963 0.197 RESID 204 (K): C 179.452 179.452 179.328 0.124 RESID 204 (K): CA 59.072 59.072 59.494 -0.422 RESID 204 (K): CB 32.297 32.297 32.283 0.014 RESID 204 (K): H 7.602 7.602 8.281 -0.679 RESID 205 (L): N 120.968 120.968 120.443 0.525 RESID 205 (L): HA 4.143 4.143 3.887 0.256 RESID 205 (L): C 178.426 178.426 179.274 -0.848 RESID 205 (L): CA 57.684 57.684 58.286 -0.602 RESID 205 (L): CB 41.765 41.765 41.509 0.256 RESID 205 (L): H 8.002 8.002 8.517 -0.515 RESID 206 (E): N 118.707 118.707 118.480 0.227 RESID 206 (E): HA 3.822 3.822 3.861 -0.039 RESID 206 (E): C 178.165 178.165 179.350 -1.185 RESID 206 (E): CA 60.003 60.003 59.600 0.403 RESID 206 (E): CB 28.634 28.634 29.085 -0.451 RESID 206 (E): H 8.499 8.499 7.866 0.633 RESID 207 (N): N 116.838 116.838 117.922 -1.084 RESID 207 (N): HA 4.505 4.505 4.506 -0.001 RESID 207 (N): C 177.590 177.590 178.039 -0.449 RESID 207 (N): CA 55.969 55.969 55.891 0.079 RESID 207 (N): CB 38.386 38.386 38.486 -0.100 RESID 207 (N): H 8.361 8.361 8.004 0.357 RESID 208 (S): N 116.901 116.901 115.703 1.198 RESID 208 (S): HA 4.383 4.383 4.369 0.014 RESID 208 (S): C 175.599 175.599 176.514 -0.915 RESID 208 (S): CA 62.212 62.212 61.289 0.923 RESID 208 (S): CB 63.469 63.469 63.056 0.414 RESID 208 (S): H 8.095 8.095 8.463 -0.368 RESID 209 (I): N 120.945 120.945 122.086 -1.141 RESID 209 (I): HA 3.782 3.782 3.810 -0.028 RESID 209 (I): C 177.524 177.524 177.869 -0.345 RESID 209 (I): CA 64.398 64.398 64.599 -0.201 RESID 209 (I): CB 37.161 37.161 37.892 -0.731 RESID 209 (I): H 8.060 8.060 7.674 0.386 RESID 210 (R): N 120.846 120.846 118.349 2.497 RESID 210 (R): HA 3.996 3.996 4.146 -0.150 RESID 210 (R): C 178.482 178.482 178.931 -0.449 RESID 210 (R): CA 59.779 59.779 58.566 1.212 RESID 210 (R): CB 29.646 29.646 29.829 -0.183 RESID 210 (R): H 8.074 8.074 7.648 0.426 RESID 211 (E): N 118.024 118.024 121.159 -3.135 RESID 211 (E): HA 4.189 4.189 4.211 -0.022 RESID 211 (E): C 179.010 179.010 178.553 0.457 RESID 211 (E): CA 58.833 58.833 59.275 -0.442 RESID 211 (E): CB 28.961 28.961 29.929 -0.968 RESID 211 (E): H 8.035 8.035 8.118 -0.083 RESID 212 (L): N 119.851 119.851 119.548 0.303 RESID 212 (L): HA 4.195 4.195 4.032 0.163 RESID 212 (L): C 177.894 177.894 178.900 -1.006 RESID 212 (L): CA 57.187 57.187 58.415 -1.228 RESID 212 (L): CB 41.907 41.907 41.884 0.023 RESID 212 (L): H 8.082 8.082 8.099 -0.017 RESID 213 (H): N 117.539 117.539 118.026 -0.487 RESID 213 (H): HA 4.072 4.072 4.052 0.020 RESID 213 (H): C 176.235 176.235 177.094 -0.859 RESID 213 (H): CA 60.076 60.076 60.078 -0.002 RESID 213 (H): CB 28.658 28.658 29.747 -1.089 RESID 213 (H): H 8.393 8.393 7.867 0.526 RESID 214 (D): N 119.438 119.438 118.590 0.848 RESID 214 (D): HA 4.318 4.318 4.199 0.119 RESID 214 (D): C 177.999 177.999 178.608 -0.609 RESID 214 (D): CA 57.348 57.348 56.562 0.785 RESID 214 (D): CB 39.758 39.758 41.231 -1.473 RESID 214 (D): H 8.506 8.506 7.701 0.805 RESID 215 (M): N 119.774 119.774 120.278 -0.504 RESID 215 (M): HA 4.229 4.229 3.969 0.260 RESID 215 (M): C 178.255 178.255 178.086 0.169 RESID 215 (M): CA 58.675 58.675 59.017 -0.342 RESID 215 (M): CB 32.770 32.770 32.504 0.266 RESID 215 (M): H 8.097 8.097 8.213 -0.116 RESID 216 (F): N 118.344 118.344 119.669 -1.325 RESID 216 (F): HA 4.246 4.246 4.027 0.219 RESID 216 (F): C 177.330 177.330 177.122 0.208 RESID 216 (F): CA 61.052 61.052 61.744 -0.692 RESID 216 (F): CB 38.761 38.761 38.731 0.030 RESID 216 (F): H 8.257 8.257 8.203 0.054 RESID 217 (M): N 117.467 117.467 114.115 3.352 RESID 217 (M): HA 4.229 4.229 4.181 0.048 RESID 217 (M): C 178.469 178.469 177.093 1.376 RESID 217 (M): CA 57.564 57.564 58.015 -0.451 RESID 217 (M): CB 30.952 30.952 32.303 -1.351 RESID 217 (M): H 8.094 8.094 8.310 -0.216 RESID 218 (D): N 119.458 119.458 120.552 -1.094 RESID 218 (D): HA 4.508 4.508 4.459 0.049 RESID 218 (D): C 178.501 178.501 178.368 0.133 RESID 218 (D): CA 56.393 56.393 56.378 0.015 RESID 218 (D): CB 40.027 40.027 41.458 -1.431 RESID 218 (D): H 8.007 8.007 8.092 -0.085 RESID 219 (M): N 119.113 119.113 119.640 -0.527 RESID 219 (M): HA 4.185 4.185 4.119 0.066 RESID 219 (M): C 177.469 177.469 177.444 0.025 RESID 219 (M): CA 57.982 57.982 58.338 -0.356 RESID 219 (M): CB 32.437 32.437 32.372 0.065 RESID 219 (M): H 8.013 8.013 8.428 -0.415 RESID 220 (A): N 121.361 121.361 121.862 -0.501 RESID 220 (A): HA 3.911 3.911 3.937 -0.026 RESID 220 (A): C 179.099 179.099 179.630 -0.531 RESID 220 (A): CA 55.165 55.165 54.713 0.452 RESID 220 (A): CB 18.042 18.042 17.939 0.103 RESID 220 (A): H 8.349 8.349 7.688 0.661 RESID 221 (M): N 114.957 114.957 118.288 -3.331 RESID 221 (M): HA 4.245 4.245 4.141 0.104 RESID 221 (M): C 178.381 178.381 178.336 0.045 RESID 221 (M): CA 57.652 57.652 58.948 -1.296 RESID 221 (M): CB 32.256 32.256 32.138 0.118 RESID 221 (M): H 7.872 7.872 8.148 -0.276 RESID 222 (L): N 120.635 120.635 118.912 1.723 RESID 222 (L): HA 4.198 4.198 4.090 0.108 RESID 222 (L): C 178.808 178.808 179.164 -0.356 RESID 222 (L): CA 57.339 57.339 57.660 -0.321 RESID 222 (L): CB 42.080 42.080 40.778 1.302 RESID 222 (L): H 7.777 7.777 7.989 -0.212 RESID 223 (V): N 116.988 116.988 118.206 -1.218 RESID 223 (V): HA 3.782 3.782 3.568 0.214 RESID 223 (V): C 177.088 177.088 177.674 -0.586 RESID 223 (V): CA 64.764 64.764 66.473 -1.709 RESID 223 (V): CB 31.934 31.934 31.444 0.490 RESID 223 (V): H 7.858 7.858 7.870 -0.012 RESID 224 (E): N 118.582 118.582 118.307 0.275 RESID 224 (E): HA 4.133 4.133 4.122 0.011 RESID 224 (E): C 177.274 177.274 178.424 -1.150 RESID 224 (E): CA 57.739 57.739 58.627 -0.888 RESID 224 (E): CB 28.961 28.961 29.440 -0.479 RESID 224 (E): H 8.081 8.081 7.761 0.320 RESID 225 (S): N 113.004 113.004 115.933 -2.929 RESID 225 (S): HA 4.498 4.498 4.388 0.110 RESID 225 (S): C 174.990 174.990 176.316 -1.326 RESID 225 (S): CA 59.224 59.224 60.416 -1.192 RESID 225 (S): CB 63.845 63.845 64.127 -0.283 RESID 225 (S): H 7.871 7.871 8.019 -0.148 RESID 226 (Q): N 121.028 121.028 121.344 -0.316 RESID 226 (Q): HA 4.487 4.487 4.317 0.170 RESID 226 (Q): C 176.567 176.567 178.238 -1.671 RESID 226 (Q): CA 55.489 55.489 56.275 -0.786 RESID 226 (Q): CB 28.198 28.198 28.187 0.011 RESID 226 (Q): H 8.023 8.023 7.908 0.115 RESID 227 (G): N 108.578 108.578 110.068 -1.490 RESID 227 (G): C 175.181 175.181 175.261 -0.080 RESID 227 (G): CA 47.163 47.163 46.732 0.431 RESID 227 (G): H 8.227 8.227 8.673 -0.446 RESID 228 (E): N 120.335 120.335 120.698 -0.363 RESID 228 (E): HA 4.240 4.240 3.989 0.251 RESID 228 (E): C 178.110 178.110 178.730 -0.620 RESID 228 (E): CA 58.371 58.371 59.126 -0.755 RESID 228 (E): CB 29.022 29.022 29.222 -0.200 RESID 228 (E): H 8.439 8.439 7.805 0.634 RESID 229 (M): N 118.999 118.999 117.593 1.406 RESID 229 (M): HA 4.264 4.264 4.340 -0.076 RESID 229 (M): C 177.966 177.966 178.274 -0.308 RESID 229 (M): CA 57.836 57.836 58.117 -0.281 RESID 229 (M): CB 32.542 32.542 33.143 -0.601 RESID 229 (M): H 8.063 8.063 8.461 -0.398 RESID 230 (I): N 118.926 118.926 120.433 -1.507 RESID 230 (I): HA 3.724 3.724 3.626 0.098 RESID 230 (I): C 177.199 177.199 177.409 -0.210 RESID 230 (I): CA 64.318 64.318 64.544 -0.226 RESID 230 (I): CB 36.634 36.634 37.820 -1.186 RESID 230 (I): H 8.094 8.094 7.432 0.662 RESID 231 (D): N 120.142 120.142 119.182 0.960 RESID 231 (D): HA 4.402 4.402 4.505 -0.103 RESID 231 (D): C 178.376 178.376 178.182 0.194 RESID 231 (D): CA 57.251 57.251 57.084 0.167 RESID 231 (D): CB 40.576 40.576 41.090 -0.514 RESID 231 (D): H 8.017 8.017 7.787 0.230 RESID 232 (R): N 118.772 118.772 119.844 -1.072 RESID 232 (R): HA 4.182 4.182 4.036 0.146 RESID 232 (R): C 179.319 179.319 179.031 0.288 RESID 232 (R): CA 58.325 58.325 59.030 -0.705 RESID 232 (R): CB 29.957 29.957 29.772 0.185 RESID 232 (R): H 7.867 7.867 8.194 -0.327 RESID 233 (I): N 121.049 121.049 118.345 2.704 RESID 233 (I): HA 3.782 3.782 3.872 -0.090 RESID 233 (I): C 177.345 177.345 176.826 0.519 RESID 233 (I): CA 65.316 65.316 63.761 1.555 RESID 233 (I): CB 36.915 36.915 37.901 -0.986 RESID 233 (I): H 8.350 8.350 7.495 0.855 RESID 234 (E): N 119.447 119.447 120.205 -0.758 RESID 234 (E): HA 3.838 3.838 3.962 -0.124 RESID 234 (E): C 177.650 177.650 178.670 -1.020 RESID 234 (E): CA 59.954 59.954 59.616 0.338 RESID 234 (E): CB 28.443 28.443 29.316 -0.873 RESID 234 (E): H 8.631 8.631 7.279 1.352 RESID 235 (Y): N 118.498 118.498 119.308 -0.810 RESID 235 (Y): HA 4.268 4.268 4.050 0.218 RESID 235 (Y): C 177.696 177.696 177.597 0.099 RESID 235 (Y): CA 60.773 60.773 61.309 -0.536 RESID 235 (Y): CB 38.560 38.560 38.001 0.560 RESID 235 (Y): H 8.256 8.256 8.298 -0.042 RESID 236 (N): N 117.951 117.951 117.989 -0.038 RESID 236 (N): HA 4.470 4.470 4.195 0.275 RESID 236 (N): C 177.240 177.240 177.169 0.071 RESID 236 (N): CA 56.520 56.520 55.839 0.681 RESID 236 (N): CB 39.307 39.307 38.197 1.110 RESID 236 (N): H 8.006 8.006 7.524 0.482 RESID 237 (V): N 120.125 120.125 119.820 0.305 RESID 237 (V): HA 3.644 3.644 3.528 0.116 RESID 237 (V): C 177.249 177.249 177.443 -0.194 RESID 237 (V): CA 66.947 66.947 67.374 -0.427 RESID 237 (V): CB 31.552 31.552 31.435 0.117 RESID 237 (V): H 8.610 8.610 8.481 0.129 RESID 238 (E): N 118.970 118.970 118.481 0.489 RESID 238 (E): HA 3.847 3.847 3.842 0.005 RESID 238 (E): C 178.608 178.608 179.309 -0.701 RESID 238 (E): CA 59.901 59.901 59.957 -0.056 RESID 238 (E): CB 28.611 28.611 28.966 -0.355 RESID 238 (E): H 8.418 8.418 8.136 0.282 RESID 239 (H): N 115.486 115.486 118.420 -2.934 RESID 239 (H): HA 4.426 4.426 4.336 0.090 RESID 239 (H): C 176.835 176.835 177.501 -0.666 RESID 239 (H): CA 58.269 58.269 58.152 0.117 RESID 239 (H): CB 28.448 28.448 29.657 -1.209 RESID 239 (H): H 7.990 7.990 7.229 0.761 RESID 240 (A): N 123.105 123.105 120.516 2.589 RESID 240 (A): HA 4.162 4.162 4.089 0.073 RESID 240 (A): C 178.613 178.613 179.932 -1.319 RESID 240 (A): CA 55.386 55.386 54.728 0.658 RESID 240 (A): CB 18.592 18.592 18.129 0.463 RESID 240 (A): H 8.147 8.147 7.826 0.321 RESID 241 (V): N 117.142 117.142 119.403 -2.261 RESID 241 (V): HA 3.505 3.505 3.600 -0.095 RESID 241 (V): C 177.530 177.530 177.435 0.095 RESID 241 (V): CA 66.823 66.823 66.927 -0.104 RESID 241 (V): CB 31.286 31.286 32.062 -0.777 RESID 241 (V): H 8.273 8.273 8.105 0.168 RESID 242 (D): N 118.787 118.787 120.517 -1.730 RESID 242 (D): HA 4.334 4.334 4.269 0.065 RESID 242 (D): C 178.056 178.056 178.021 0.035 RESID 242 (D): CA 57.492 57.492 58.354 -0.862 RESID 242 (D): CB 40.844 40.844 40.936 -0.092 RESID 242 (D): H 7.979 7.979 8.420 -0.441 RESID 243 (Y): N 118.780 118.780 119.456 -0.676 RESID 243 (Y): HA 4.053 4.053 4.111 -0.058 RESID 243 (Y): C 178.107 178.107 177.742 0.365 RESID 243 (Y): CA 61.771 61.771 62.170 -0.399 RESID 243 (Y): CB 38.716 38.716 38.780 -0.064 RESID 243 (Y): H 7.899 7.899 7.937 -0.038 RESID 244 (V): N 118.576 118.576 118.104 0.472 RESID 244 (V): HA 3.515 3.515 3.568 -0.053 RESID 244 (V): C 177.290 177.290 178.346 -1.056 RESID 244 (V): CA 66.748 66.748 66.649 0.099 RESID 244 (V): CB 31.458 31.458 31.720 -0.262 RESID 244 (V): H 8.168 8.168 7.614 0.554 RESID 245 (E): N 118.259 118.259 120.086 -1.827 RESID 245 (E): HA 3.859 3.859 3.872 -0.013 RESID 245 (E): C 178.882 178.882 178.845 0.037 RESID 245 (E): CA 59.836 59.836 59.637 0.199 RESID 245 (E): CB 28.159 28.159 29.584 -1.425 RESID 245 (E): H 8.660 8.660 8.648 0.012 RESID 246 (R): N 118.067 118.067 118.405 -0.338 RESID 246 (R): HA 4.025 4.025 3.978 0.047 RESID 246 (R): C 177.943 177.943 178.432 -0.489 RESID 246 (R): CA 58.811 58.811 58.648 0.163 RESID 246 (R): CB 30.026 30.026 29.469 0.557 RESID 246 (R): H 7.939 7.939 8.573 -0.634 RESID 247 (A): N 121.118 121.118 122.655 -1.537 RESID 247 (A): HA 4.130 4.130 3.929 0.201 RESID 247 (A): C 179.284 179.284 179.024 0.260 RESID 247 (A): CA 54.422 54.422 55.139 -0.717 RESID 247 (A): CB 18.630 18.630 18.256 0.374 RESID 247 (A): H 7.864 7.864 7.579 0.285 RESID 248 (V): HA 4.133 4.133 3.647 0.486 RESID 248 (V): C 176.226 176.226 178.048 -1.822 RESID 248 (V): CA 62.809 62.809 66.772 -3.963 RESID 248 (V): CB 32.530 32.530 31.529 1.000 RESID 248 (V): H 7.795 7.795 8.346 -0.551 RESID 249 (S): N 115.834 115.834 115.634 0.200 RESID 249 (S): HA 4.388 4.388 4.004 0.384 RESID 249 (S): C 174.487 174.487 176.729 -2.242 RESID 249 (S): CA 59.228 59.228 62.277 -3.049 RESID 249 (S): CB 63.749 63.749 62.954 0.795 RESID 249 (S): H 7.763 7.763 7.903 -0.140 RESID 250 (D): N 121.506 121.506 119.020 2.486 RESID 250 (D): HA 4.386 4.386 4.418 -0.032 RESID 250 (D): C 177.084 177.084 177.597 -0.513 RESID 250 (D): CA 54.533 54.533 56.656 -2.123 RESID 250 (D): CB 41.098 41.098 40.858 0.240 RESID 250 (D): H 8.323 8.323 8.461 -0.138 RESID 251 (T): N 114.645 114.645 114.980 -0.335 RESID 251 (T): HA 4.194 4.194 4.230 -0.036 RESID 251 (T): C 175.317 175.317 175.669 -0.352 RESID 251 (T): CA 63.430 63.430 64.224 -0.794 RESID 251 (T): CB 69.285 69.285 69.397 -0.112 RESID 251 (T): H 8.037 8.037 7.969 0.068 RESID 252 (K): N 121.703 121.703 119.987 1.716 RESID 252 (K): HA 4.192 4.192 4.206 -0.014 RESID 252 (K): C 177.074 177.074 177.150 -0.076 RESID 252 (K): CA 57.401 57.401 57.377 0.024 RESID 252 (K): CB 32.143 32.143 33.089 -0.946 RESID 252 (K): H 8.234 8.234 8.271 -0.037 RESID 253 (K): N 119.499 119.499 115.897 3.602 RESID 253 (K): HA 4.213 4.213 3.951 0.262 RESID 253 (K): C 176.337 176.337 176.925 -0.588 RESID 253 (K): CA 57.015 57.015 57.864 -0.849 RESID 253 (K): CB 32.840 32.840 30.987 1.853 RESID 253 (K): H 7.880 7.880 8.326 -0.446 RESID 254 (A): N 123.231 123.231 121.384 1.847 RESID 254 (A): HA 4.285 4.285 4.265 0.020 RESID 254 (A): C 177.856 177.856 177.308 0.548 RESID 254 (A): CA 52.979 52.979 51.944 1.035 RESID 254 (A): CB 19.004 19.004 17.303 1.700 RESID 254 (A): H 8.020 8.020 8.217 -0.197 RESID 255 (V): N 117.933 117.933 116.314 1.619 RESID 255 (V): HA 4.008 4.008 3.754 0.254 RESID 255 (V): C 176.379 176.379 175.309 1.070 RESID 255 (V): CA 62.951 62.951 62.852 0.099 RESID 255 (V): CB 32.572 32.572 29.285 3.287 RESID 255 (V): H 7.882 7.882 7.879 0.003 RESID 256 (K): N 122.825 122.825 119.383 3.442 RESID 256 (K): HA 4.188 4.188 4.006 0.182 RESID 256 (K): C 176.537 176.537 174.102 2.435 RESID 256 (K): CA 57.037 57.037 57.663 -0.626 RESID 256 (K): CB 32.665 32.665 32.683 -0.018 RESID 256 (K): H 8.109 8.109 8.110 -0.001 RESID 257 (Y): N 119.393 119.393 123.423 -4.030 RESID 257 (Y): HA 4.529 4.529 4.696 -0.167 RESID 257 (Y): C 175.850 175.850 173.920 1.930 RESID 257 (Y): CA 58.124 58.124 58.643 -0.519 RESID 257 (Y): CB 38.603 38.603 38.377 0.227 RESID 257 (Y): H 7.921 7.921 8.678 -0.757 RESID 258 (Q): N 120.883 120.883 122.189 -1.306 RESID 258 (Q): HA 4.276 4.276 4.328 -0.052 RESID 258 (Q): C 176.209 176.209 174.073 2.136 RESID 258 (Q): CA 56.411 56.411 55.858 0.553 RESID 258 (Q): CB 29.223 29.223 31.244 -2.021 RESID 258 (Q): H 8.122 8.122 7.718 0.404 RESID 259 (S): N 116.610 116.610 114.999 1.611 RESID 259 (S): HA 4.401 4.401 4.615 -0.214 RESID 259 (S): C 175.485 175.485 176.155 -0.670 RESID 259 (S): CA 58.908 58.908 59.201 -0.293 RESID 259 (S): CB 63.212 63.212 63.687 -0.475 RESID 259 (S): H 8.243 8.243 8.239 0.004 RESID 260 (K): N 123.792 123.792 123.719 0.073 RESID 260 (K): HA 4.155 4.155 4.075 0.080 RESID 260 (K): C 177.812 177.812 178.200 -0.388 RESID 260 (K): CA 58.295 58.295 59.324 -1.029 RESID 260 (K): CB 31.823 31.823 32.328 -0.505 RESID 260 (K): H 8.459 8.459 8.320 0.139 RESID 261 (A): N 122.222 122.222 120.584 1.638 RESID 261 (A): HA 4.190 4.190 4.046 0.144 RESID 261 (A): C 179.093 179.093 179.542 -0.449 RESID 261 (A): CA 54.348 54.348 54.614 -0.266 RESID 261 (A): CB 18.713 18.713 18.070 0.642 RESID 261 (A): H 8.127 8.127 8.384 -0.257 RESID 262 (R): N 119.361 119.361 118.480 0.881 RESID 262 (R): HA 4.044 4.044 3.992 0.052 RESID 262 (R): C 177.637 177.637 178.354 -0.717 RESID 262 (R): CA 58.982 58.982 59.480 -0.498 RESID 262 (R): CB 29.255 29.255 30.131 -0.876 RESID 262 (R): H 7.981 7.981 7.693 0.288 RESID 263 (R): N 118.635 118.635 118.660 -0.025 RESID 263 (R): HA 3.881 3.881 4.184 -0.303 RESID 263 (R): C 177.705 177.705 179.056 -1.351 RESID 263 (R): CA 59.421 59.421 58.651 0.770 RESID 263 (R): CB 29.195 29.195 30.204 -1.009 RESID 263 (R): H 8.134 8.134 7.824 0.310 RESID 264 (K): N 118.667 118.667 119.952 -1.285 RESID 264 (K): HA 3.953 3.953 4.141 -0.188 RESID 264 (K): C 177.731 177.731 178.622 -0.891 RESID 264 (K): CA 59.864 59.864 58.253 1.611 RESID 264 (K): CB 32.175 32.175 32.275 -0.100 RESID 264 (K): H 7.935 7.935 8.381 -0.446 RESID 265 (K): N 117.648 117.648 119.891 -2.243 RESID 265 (K): HA 3.873 3.873 4.043 -0.170 RESID 265 (K): C 178.066 178.066 178.895 -0.829 RESID 265 (K): CA 60.158 60.158 59.330 0.828 RESID 265 (K): CB 32.371 32.371 32.042 0.329 RESID 265 (K): H 7.796 7.796 7.738 0.058 RESID 266 (I): N 117.163 117.163 118.833 -1.670 RESID 266 (I): HA 3.583 3.583 3.785 -0.202 RESID 266 (I): C 177.318 177.318 177.593 -0.275 RESID 266 (I): CA 65.301 65.301 64.813 0.488 RESID 266 (I): CB 36.677 36.677 38.101 -1.424 RESID 266 (I): H 8.130 8.130 7.659 0.471 RESID 267 (M): N 118.117 118.117 115.923 2.194 RESID 267 (M): HA 4.017 4.017 4.311 -0.294 RESID 267 (M): C 178.209 178.209 177.487 0.722 RESID 267 (M): CA 59.376 59.376 57.182 2.194 RESID 267 (M): CB 31.688 31.688 32.945 -1.257 RESID 267 (M): H 8.254 8.254 7.622 0.632 RESID 268 (I): N 119.181 119.181 118.462 0.719 RESID 268 (I): HA 3.564 3.564 3.996 -0.432 RESID 268 (I): C 177.990 177.990 177.793 0.197 RESID 268 (I): CA 66.043 66.043 63.505 2.538 RESID 268 (I): CB 37.361 37.361 38.364 -1.003 RESID 268 (I): H 8.283 8.283 7.681 0.602 RESID 269 (I): N 120.276 120.276 120.430 -0.154 RESID 269 (I): HA 3.547 3.547 3.747 -0.200 RESID 269 (I): C 177.703 177.703 178.026 -0.323 RESID 269 (I): CA 66.263 66.263 66.001 0.262 RESID 269 (I): CB 37.391 37.391 37.669 -0.278 RESID 269 (I): H 8.194 8.194 8.465 -0.271 RESID 270 (I): N 118.447 118.447 119.303 -0.856 RESID 270 (I): HA 3.518 3.518 3.680 -0.162 RESID 270 (I): C 177.667 177.667 178.264 -0.597 RESID 270 (I): CA 66.082 66.082 64.444 1.638 RESID 270 (I): CB 37.342 37.342 37.234 0.108 RESID 270 (I): H 8.563 8.563 7.929 0.634 RESID 271 (C): N 116.817 116.817 119.218 -2.401 RESID 271 (C): HA 3.974 3.974 4.087 -0.113 RESID 271 (C): C 176.414 176.414 176.130 0.284 RESID 271 (C): CA 64.957 64.957 62.758 2.200 RESID 271 (C): CB 26.969 26.969 27.654 -0.685 RESID 271 (C): H 8.247 8.247 7.529 0.718 RESID 272 (C): N 116.793 116.793 120.223 -3.430 RESID 272 (C): HA 3.992 3.992 4.031 -0.039 RESID 272 (C): C 176.377 176.377 176.754 -0.377 RESID 272 (C): CA 64.853 64.853 63.874 0.979 RESID 272 (C): CB 26.896 26.896 27.509 -0.613 RESID 272 (C): H 8.268 8.268 8.068 0.200 RESID 273 (V): N 119.529 119.529 119.533 -0.004 RESID 273 (V): HA 3.508 3.508 3.681 -0.173 RESID 273 (V): C 177.196 177.196 177.654 -0.458 RESID 273 (V): CA 66.849 66.849 66.469 0.380 RESID 273 (V): CB 31.230 31.230 31.675 -0.445 RESID 273 (V): H 8.281 8.281 8.589 -0.308 RESID 274 (I): N 118.463 118.463 120.079 -1.616 RESID 274 (I): HA 3.539 3.539 3.671 -0.132 RESID 274 (I): C 177.642 177.642 177.774 -0.132 RESID 274 (I): CA 65.645 65.645 64.953 0.692 RESID 274 (I): CB 36.918 36.918 37.975 -1.057 RESID 274 (I): H 8.187 8.187 7.576 0.611 RESID 275 (L): N 118.477 118.477 120.078 -1.601 RESID 275 (L): HA 3.965 3.965 3.852 0.113 RESID 275 (L): C 178.758 178.758 179.069 -0.311 RESID 275 (L): CA 58.358 58.358 58.575 -0.217 RESID 275 (L): CB 41.568 41.568 40.963 0.605 RESID 275 (L): H 8.348 8.348 8.649 -0.301 RESID 276 (G): N 106.439 106.439 106.027 0.412 RESID 276 (G): C 174.680 174.680 176.410 -1.730 RESID 276 (G): CA 47.573 47.573 47.204 0.369 RESID 276 (G): H 8.625 8.625 7.762 0.863 RESID 277 (I): N 121.388 121.388 122.427 -1.039 RESID 277 (I): HA 3.635 3.635 3.913 -0.278 RESID 277 (I): C 178.896 178.896 177.962 0.934 RESID 277 (I): CA 65.852 65.852 61.741 4.111 RESID 277 (I): CB 37.514 37.514 36.876 0.638 RESID 277 (I): H 8.432 8.432 8.042 0.390 RESID 278 (I): N 122.150 122.150 121.053 1.097 RESID 278 (I): HA 3.583 3.583 3.573 0.010 RESID 278 (I): C 179.111 179.111 178.403 0.708 RESID 278 (I): CA 66.047 66.047 64.408 1.639 RESID 278 (I): CB 37.667 37.667 36.121 1.546 RESID 278 (I): H 8.409 8.409 8.094 0.315 RESID 279 (I): N 121.749 121.749 120.518 1.231 RESID 279 (I): HA 3.571 3.571 3.654 -0.083 RESID 279 (I): C 177.834 177.834 178.587 -0.753 RESID 279 (I): CA 66.021 66.021 64.877 1.144 RESID 279 (I): CB 37.514 37.514 37.029 0.485 RESID 279 (I): H 8.880 8.880 7.537 1.343 RESID 280 (A): N 121.381 121.381 120.279 1.102 RESID 280 (A): HA 3.922 3.922 4.012 -0.090 RESID 280 (A): C 179.122 179.122 179.048 0.074 RESID 280 (A): CA 55.524 55.524 55.028 0.496 RESID 280 (A): CB 18.533 18.533 18.077 0.456 RESID 280 (A): H 8.828 8.828 7.720 1.108 RESID 281 (S): N 110.877 110.877 114.624 -3.747 RESID 281 (S): HA 4.189 4.189 4.292 -0.103 RESID 281 (S): C 175.311 175.311 176.868 -1.557 RESID 281 (S): CA 61.913 61.913 61.624 0.289 RESID 281 (S): CB 63.680 63.680 62.884 0.796 RESID 281 (S): H 8.223 8.223 8.051 0.172 RESID 282 (T): N 114.883 114.883 117.910 -3.027 RESID 282 (T): HA 4.222 4.222 4.035 0.187 RESID 282 (T): C 176.463 176.463 176.901 -0.438 RESID 282 (T): CA 64.916 64.916 65.695 -0.779 RESID 282 (T): CB 69.227 69.227 68.323 0.904 RESID 282 (T): H 7.854 7.854 7.767 0.087 RESID 283 (I): N 119.990 119.990 118.597 1.393 RESID 283 (I): HA 4.060 4.060 4.171 -0.111 RESID 283 (I): C 176.934 176.934 177.377 -0.443 RESID 283 (I): CA 63.229 63.229 61.944 1.285 RESID 283 (I): CB 37.993 37.993 37.672 0.321 RESID 283 (I): H 8.222 8.222 7.736 0.486 RESID 284 (G): N 106.405 106.405 108.537 -2.132 RESID 284 (G): C 174.100 174.100 175.613 -1.513 RESID 284 (G): CA 46.073 46.073 45.403 0.670 RESID 284 (G): H 8.116 8.116 8.256 -0.140 RESID 285 (G): N 106.212 106.212 108.284 -2.072 RESID 285 (G): C 175.550 175.550 175.376 0.174 RESID 285 (G): CA 46.052 46.052 44.854 1.198 RESID 285 (G): H 7.845 7.845 7.898 -0.053 RESID 286 (I): N 117.370 117.370 120.566 -3.196 RESID 286 (I): HA 3.849 3.849 3.843 0.006 RESID 286 (I): C 175.376 175.376 176.885 -1.509 RESID 286 (I): CA 63.071 63.071 63.780 -0.709 RESID 286 (I): CB 38.006 38.006 38.166 -0.160 RESID 286 (I): H 7.720 7.720 7.514 0.206 RESID 287 (F): N 117.041 117.041 118.521 -1.480 RESID 287 (F): HA 4.708 4.708 4.411 0.297 RESID 287 (F): C 175.096 175.096 176.482 -1.386 RESID 287 (F): CA 57.297 57.297 59.643 -2.346 RESID 287 (F): CB 39.358 39.358 40.200 -0.842 RESID 287 (F): H 8.079 8.079 8.214 -0.135 N HA C CA CB H RESID 182 (H): ----- 0.320 0.906 -0.374 0.545 ----- RESID 183 (M): 2.848 0.376 1.199 0.341 -0.290 0.435 RESID 184 (D): -0.938 -0.211 0.937 0.138 -0.656 0.118 RESID 185 (S): 2.236 0.041 0.704 0.575 -0.429 -0.033 RESID 186 (S): 0.195 0.160 0.547 0.150 0.353 0.261 RESID 187 (I): -3.456 0.110 0.405 -0.429 -0.369 -0.030 RESID 188 (S): -5.709 -0.204 1.090 1.429 -0.007 -0.184 RESID 189 (K): -1.788 0.076 0.321 -0.502 -0.055 -0.327 RESID 190 (Q): 0.835 0.192 -0.751 -1.170 0.906 -0.519 RESID 191 (A): 2.980 0.008 -0.858 -0.309 0.744 -0.085 RESID 192 (L): -1.085 0.033 -0.437 -0.268 -0.353 0.732 RESID 193 (S): 1.024 0.120 -0.892 -0.441 0.204 -0.566 RESID 194 (E): -0.837 0.268 -0.808 -1.374 -0.079 -0.314 RESID 195 (I): 0.075 -0.024 -0.737 0.848 0.146 0.110 RESID 196 (E): -0.079 0.096 0.364 -0.093 0.793 -0.160 RESID 197 (T): -2.382 0.031 -0.639 -0.360 0.743 0.238 RESID 198 (R): 0.985 0.361 -0.590 -2.318 -0.497 -0.190 RESID 199 (H): 2.501 -0.135 -1.467 0.082 -2.514 0.463 RESID 200 (S): -1.419 0.525 0.087 -0.441 -0.069 0.055 RESID 201 (E): 1.077 0.253 -0.621 -0.674 -0.852 1.096 RESID 202 (I): -1.184 0.172 -0.590 -0.995 -0.186 0.156 RESID 203 (I): 0.384 0.287 -0.216 -0.900 0.827 0.516 RESID 204 (K): -0.376 0.197 0.124 -0.422 0.014 -0.679 RESID 205 (L): 0.525 0.256 -0.848 -0.602 0.256 -0.515 RESID 206 (E): 0.227 -0.039 -1.185 0.403 -0.451 0.633 RESID 207 (N): -1.084 -0.001 -0.449 0.079 -0.100 0.357 RESID 208 (S): 1.198 0.014 -0.915 0.923 0.414 -0.368 RESID 209 (I): -1.141 -0.028 -0.345 -0.201 -0.731 0.386 RESID 210 (R): 2.497 -0.150 -0.449 1.212 -0.183 0.426 RESID 211 (E): -3.135 -0.022 0.457 -0.442 -0.968 -0.083 RESID 212 (L): 0.303 0.163 -1.006 -1.228 0.023 -0.017 RESID 213 (H): -0.487 0.020 -0.859 -0.002 -1.089 0.526 RESID 214 (D): 0.848 0.119 -0.609 0.785 -1.473 0.805 RESID 215 (M): -0.504 0.260 0.169 -0.342 0.266 -0.116 RESID 216 (F): -1.325 0.219 0.208 -0.692 0.030 0.054 RESID 217 (M): 3.352 0.048 1.376 -0.451 -1.351 -0.216 RESID 218 (D): -1.094 0.049 0.133 0.015 -1.431 -0.085 RESID 219 (M): -0.527 0.066 0.025 -0.356 0.065 -0.415 RESID 220 (A): -0.501 -0.026 -0.531 0.452 0.103 0.661 RESID 221 (M): -3.331 0.104 0.045 -1.296 0.118 -0.276 RESID 222 (L): 1.723 0.108 -0.356 -0.321 1.302 -0.212 RESID 223 (V): -1.218 0.214 -0.586 -1.709 0.490 -0.012 RESID 224 (E): 0.275 0.011 -1.150 -0.888 -0.479 0.320 RESID 225 (S): -2.929 0.110 -1.326 -1.192 -0.283 -0.148 RESID 226 (Q): -0.316 0.170 -1.671 -0.786 0.011 0.115 RESID 227 (G): -1.490 ----- -0.080 0.431 ----- -0.446 RESID 228 (E): -0.363 0.251 -0.620 -0.755 -0.200 0.634 RESID 229 (M): 1.406 -0.076 -0.308 -0.281 -0.601 -0.398 RESID 230 (I): -1.507 0.098 -0.210 -0.226 -1.186 0.662 RESID 231 (D): 0.960 -0.103 0.194 0.167 -0.514 0.230 RESID 232 (R): -1.072 0.146 0.288 -0.705 0.185 -0.327 RESID 233 (I): 2.704 -0.090 0.519 1.555 -0.986 0.855 RESID 234 (E): -0.758 -0.124 -1.020 0.338 -0.873 1.352 RESID 235 (Y): -0.810 0.218 0.099 -0.536 0.560 -0.042 RESID 236 (N): -0.038 0.275 0.071 0.681 1.110 0.482 RESID 237 (V): 0.305 0.116 -0.194 -0.427 0.117 0.129 RESID 238 (E): 0.489 0.005 -0.701 -0.056 -0.355 0.282 RESID 239 (H): -2.934 0.090 -0.666 0.117 -1.209 0.761 RESID 240 (A): 2.589 0.073 -1.319 0.658 0.463 0.321 RESID 241 (V): -2.261 -0.095 0.095 -0.104 -0.777 0.168 RESID 242 (D): -1.730 0.065 0.035 -0.862 -0.092 -0.441 RESID 243 (Y): -0.676 -0.058 0.365 -0.399 -0.064 -0.038 RESID 244 (V): 0.472 -0.053 -1.056 0.099 -0.262 0.554 RESID 245 (E): -1.827 -0.013 0.037 0.199 -1.425 0.012 RESID 246 (R): -0.338 0.047 -0.489 0.163 0.557 -0.634 RESID 247 (A): -1.537 0.201 0.260 -0.717 0.374 0.285 RESID 248 (V): ----- 0.486 -1.822 -3.963 1.000 -0.551 RESID 249 (S): 0.200 0.384 -2.242 -3.049 0.795 -0.140 RESID 250 (D): 2.486 -0.032 -0.513 -2.123 0.240 -0.138 RESID 251 (T): -0.335 -0.036 -0.352 -0.794 -0.112 0.068 RESID 252 (K): 1.716 -0.014 -0.076 0.024 -0.946 -0.037 RESID 253 (K): 3.602 0.262 -0.588 -0.849 1.853 -0.446 RESID 254 (A): 1.847 0.020 0.548 1.035 1.700 -0.197 RESID 255 (V): 1.619 0.254 1.070 0.099 3.287 0.003 RESID 256 (K): 3.442 0.182 2.435 -0.626 -0.018 -0.001 RESID 257 (Y): -4.030 -0.167 1.930 -0.519 0.227 -0.757 RESID 258 (Q): -1.306 -0.052 2.136 0.553 -2.021 0.404 RESID 259 (S): 1.611 -0.214 -0.670 -0.293 -0.475 0.004 RESID 260 (K): 0.073 0.080 -0.388 -1.029 -0.505 0.139 RESID 261 (A): 1.638 0.144 -0.449 -0.266 0.642 -0.257 RESID 262 (R): 0.881 0.052 -0.717 -0.498 -0.876 0.288 RESID 263 (R): -0.025 -0.303 -1.351 0.770 -1.009 0.310 RESID 264 (K): -1.285 -0.188 -0.891 1.611 -0.100 -0.446 RESID 265 (K): -2.243 -0.170 -0.829 0.828 0.329 0.058 RESID 266 (I): -1.670 -0.202 -0.275 0.488 -1.424 0.471 RESID 267 (M): 2.194 -0.294 0.722 2.194 -1.257 0.632 RESID 268 (I): 0.719 -0.432 0.197 2.538 -1.003 0.602 RESID 269 (I): -0.154 -0.200 -0.323 0.262 -0.278 -0.271 RESID 270 (I): -0.856 -0.162 -0.597 1.638 0.108 0.634 RESID 271 (C): -2.401 -0.113 0.284 2.200 -0.685 0.718 RESID 272 (C): -3.430 -0.039 -0.377 0.979 -0.613 0.200 RESID 273 (V): -0.004 -0.173 -0.458 0.380 -0.445 -0.308 RESID 274 (I): -1.616 -0.132 -0.132 0.692 -1.057 0.611 RESID 275 (L): -1.601 0.113 -0.311 -0.217 0.605 -0.301 RESID 276 (G): 0.412 ----- -1.730 0.369 ----- 0.863 RESID 277 (I): -1.039 -0.278 0.934 4.111 0.638 0.390 RESID 278 (I): 1.097 0.010 0.708 1.639 1.546 0.315 RESID 279 (I): 1.231 -0.083 -0.753 1.144 0.485 1.343 RESID 280 (A): 1.102 -0.090 0.074 0.496 0.456 1.108 RESID 281 (S): -3.747 -0.103 -1.557 0.289 0.796 0.172 RESID 282 (T): -3.027 0.187 -0.438 -0.779 0.904 0.087 RESID 283 (I): 1.393 -0.111 -0.443 1.285 0.321 0.486 RESID 284 (G): -2.132 ----- -1.513 0.670 ----- -0.140 RESID 285 (G): -2.072 ----- 0.174 1.198 ----- -0.053 RESID 286 (I): -3.196 0.006 -1.509 -0.709 -0.160 0.206 RESID 287 (F): -1.480 0.297 -1.386 -2.346 -0.842 -0.135 DATA CS_STAT_INFO N RMS: 1.845 ppm Count: 104 Average Difference: 0.284 +/- 1.832 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 111 Average Difference: -0.052 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 106 Average Difference: 0.264 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 107 Average Difference: 0.043 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 103 Average Difference: 0.102 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 105 Average Difference: -0.126 +/- 0.440 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.578 -0.096 RESID 181 (S): CA 58.334 58.334 57.527 0.807 RESID 181 (S): CB 63.984 63.984 63.803 0.180 RESID 182 (H): HA 4.692 4.692 4.532 0.160 RESID 182 (H): C 174.586 174.586 175.843 -1.257 RESID 182 (H): CA 55.925 55.925 55.903 0.022 RESID 182 (H): CB 29.405 29.405 30.226 -0.821 RESID 183 (M): N 121.088 121.088 119.981 1.107 RESID 183 (M): HA 4.445 4.445 4.060 0.385 RESID 183 (M): C 175.545 175.545 174.714 0.831 RESID 183 (M): CA 55.680 55.680 56.183 -0.503 RESID 183 (M): CB 32.971 32.971 33.343 -0.372 RESID 183 (M): H 8.407 8.407 8.542 -0.135 RESID 184 (D): N 121.533 121.533 121.807 -0.274 RESID 184 (D): HA 4.610 4.610 4.865 -0.255 RESID 184 (D): C 176.262 176.262 175.204 1.058 RESID 184 (D): CA 54.388 54.388 53.478 0.910 RESID 184 (D): CB 41.339 41.339 41.958 -0.619 RESID 184 (D): H 8.274 8.274 8.239 0.035 RESID 185 (S): N 115.983 115.983 116.819 -0.836 RESID 185 (S): HA 4.457 4.457 4.591 -0.134 RESID 185 (S): C 174.746 174.746 174.633 0.113 RESID 185 (S): CA 58.809 58.809 59.613 -0.804 RESID 185 (S): CB 63.859 63.859 63.727 0.132 RESID 185 (S): H 8.207 8.207 8.673 -0.466 RESID 186 (S): N 118.113 118.113 112.201 5.912 RESID 186 (S): HA 4.454 4.454 4.586 -0.132 RESID 186 (S): C 175.037 175.037 173.581 1.456 RESID 186 (S): CA 59.085 59.085 58.121 0.964 RESID 186 (S): CB 63.729 63.729 64.553 -0.824 RESID 186 (S): H 8.412 8.412 8.095 0.317 RESID 187 (I): N 122.109 122.109 121.153 0.956 RESID 187 (I): HA 4.100 4.100 4.365 -0.265 RESID 187 (I): C 176.356 176.356 176.151 0.205 RESID 187 (I): CA 62.299 62.299 60.903 1.396 RESID 187 (I): CB 38.038 38.038 38.649 -0.611 RESID 187 (I): H 8.251 8.251 8.205 0.046 RESID 188 (S): N 117.464 117.464 116.590 0.874 RESID 188 (S): HA 4.284 4.284 4.253 0.031 RESID 188 (S): C 175.196 175.196 175.207 -0.011 RESID 188 (S): CA 59.718 59.718 58.598 1.120 RESID 188 (S): CB 63.585 63.585 63.215 0.370 RESID 188 (S): H 8.121 8.121 8.234 -0.113 RESID 189 (K): N 122.035 122.035 125.007 -2.972 RESID 189 (K): HA 4.105 4.105 3.980 0.125 RESID 189 (K): C 178.453 178.453 178.181 0.272 RESID 189 (K): CA 58.526 58.526 59.325 -0.799 RESID 189 (K): CB 32.401 32.401 32.447 -0.046 RESID 189 (K): H 8.185 8.185 8.588 -0.403 RESID 190 (Q): N 119.706 119.706 118.327 1.379 RESID 190 (Q): HA 4.156 4.156 3.976 0.180 RESID 190 (Q): C 177.554 177.554 178.125 -0.571 RESID 190 (Q): CA 58.010 58.010 58.978 -0.968 RESID 190 (Q): CB 28.827 28.827 28.069 0.758 RESID 190 (Q): H 8.166 8.166 8.512 -0.346 RESID 191 (A): N 122.733 122.733 120.654 2.079 RESID 191 (A): HA 4.142 4.142 4.075 0.067 RESID 191 (A): C 178.843 178.843 179.938 -1.095 RESID 191 (A): CA 54.410 54.410 54.516 -0.106 RESID 191 (A): CB 18.632 18.632 18.215 0.417 RESID 191 (A): H 8.245 8.245 7.844 0.401 RESID 192 (L): N 117.872 117.872 119.219 -1.347 RESID 192 (L): HA 4.134 4.134 4.086 0.048 RESID 192 (L): C 178.558 178.558 179.145 -0.587 RESID 192 (L): CA 57.246 57.246 57.671 -0.425 RESID 192 (L): CB 41.748 41.748 42.132 -0.384 RESID 192 (L): H 8.054 8.054 7.399 0.655 RESID 193 (S): N 114.424 114.424 114.256 0.168 RESID 193 (S): HA 4.299 4.299 4.187 0.112 RESID 193 (S): C 176.327 176.327 177.114 -0.787 RESID 193 (S): CA 60.659 60.659 60.980 -0.321 RESID 193 (S): CB 63.268 63.268 62.500 0.768 RESID 193 (S): H 8.057 8.057 8.672 -0.615 RESID 194 (E): N 121.340 121.340 122.588 -1.248 RESID 194 (E): HA 4.230 4.230 3.956 0.274 RESID 194 (E): C 178.155 178.155 178.680 -0.525 RESID 194 (E): CA 58.121 58.121 59.599 -1.478 RESID 194 (E): CB 29.206 29.206 29.155 0.051 RESID 194 (E): H 8.039 8.039 8.430 -0.391 RESID 195 (I): N 119.134 119.134 119.895 -0.761 RESID 195 (I): HA 3.832 3.832 3.867 -0.035 RESID 195 (I): C 177.279 177.279 177.222 0.057 RESID 195 (I): CA 63.991 63.991 63.206 0.785 RESID 195 (I): CB 37.968 37.968 38.417 -0.449 RESID 195 (I): H 7.918 7.918 7.819 0.099 RESID 196 (E): N 119.823 119.823 119.552 0.271 RESID 196 (E): HA 4.111 4.111 4.009 0.102 RESID 196 (E): C 178.239 178.239 178.105 0.134 RESID 196 (E): CA 58.518 58.518 58.528 -0.010 RESID 196 (E): CB 29.353 29.353 29.066 0.287 RESID 196 (E): H 8.159 8.159 8.381 -0.222 RESID 197 (T): N 112.638 112.638 116.090 -3.452 RESID 197 (T): HA 4.193 4.193 4.180 0.013 RESID 197 (T): C 175.843 175.843 176.635 -0.792 RESID 197 (T): CA 64.214 64.214 64.896 -0.682 RESID 197 (T): CB 69.353 69.353 68.802 0.551 RESID 197 (T): H 7.976 7.976 7.765 0.211 RESID 198 (R): N 120.624 120.624 120.075 0.549 RESID 198 (R): HA 4.492 4.492 4.194 0.298 RESID 198 (R): C 176.678 176.678 177.548 -0.870 RESID 198 (R): CA 56.393 56.393 57.816 -1.423 RESID 198 (R): CB 29.911 29.911 30.059 -0.148 RESID 198 (R): H 7.891 7.891 8.084 -0.193 RESID 199 (H): N 118.587 118.587 115.519 3.068 RESID 199 (H): HA 4.540 4.540 4.783 -0.243 RESID 199 (H): C 175.801 175.801 176.726 -0.925 RESID 199 (H): CA 57.741 57.741 58.316 -0.574 RESID 199 (H): CB 28.876 28.876 32.089 -3.213 RESID 199 (H): H 8.004 8.004 7.641 0.363 RESID 200 (S): N 115.289 115.289 116.866 -1.577 RESID 200 (S): HA 4.170 4.170 4.241 -0.071 RESID 200 (S): C 176.444 176.444 175.794 0.650 RESID 200 (S): CA 61.444 61.444 62.419 -0.975 RESID 200 (S): CB 62.952 62.952 63.354 -0.402 RESID 200 (S): H 8.501 8.501 8.508 -0.007 RESID 201 (E): N 122.331 122.331 122.017 0.314 RESID 201 (E): HA 4.174 4.174 3.923 0.251 RESID 201 (E): C 178.089 178.089 178.317 -0.228 RESID 201 (E): CA 58.783 58.783 59.806 -1.024 RESID 201 (E): CB 28.655 28.655 29.502 -0.847 RESID 201 (E): H 8.724 8.724 8.010 0.714 RESID 202 (I): N 119.106 119.106 119.419 -0.313 RESID 202 (I): HA 3.789 3.789 3.782 0.007 RESID 202 (I): C 177.324 177.324 178.330 -1.006 RESID 202 (I): CA 64.184 64.184 64.873 -0.689 RESID 202 (I): CB 37.524 37.524 37.438 0.085 RESID 202 (I): H 7.975 7.975 7.791 0.184 RESID 203 (I): N 119.885 119.885 120.209 -0.324 RESID 203 (I): HA 3.836 3.836 3.732 0.104 RESID 203 (I): C 178.007 178.007 178.764 -0.757 RESID 203 (I): CA 63.751 63.751 64.164 -0.413 RESID 203 (I): CB 37.353 37.353 36.868 0.485 RESID 203 (I): H 7.705 7.705 7.456 0.249 RESID 204 (K): N 119.918 119.918 120.569 -0.651 RESID 204 (K): HA 4.160 4.160 4.248 -0.088 RESID 204 (K): C 179.452 179.452 179.051 0.401 RESID 204 (K): CA 59.072 59.072 59.102 -0.030 RESID 204 (K): CB 32.297 32.297 31.965 0.332 RESID 204 (K): H 7.602 7.602 8.228 -0.626 RESID 205 (L): N 120.968 120.968 119.701 1.267 RESID 205 (L): HA 4.143 4.143 3.891 0.252 RESID 205 (L): C 178.426 178.426 179.061 -0.635 RESID 205 (L): CA 57.684 57.684 58.263 -0.579 RESID 205 (L): CB 41.765 41.765 41.555 0.210 RESID 205 (L): H 8.002 8.002 8.017 -0.015 RESID 206 (E): N 118.707 118.707 118.864 -0.157 RESID 206 (E): HA 3.822 3.822 3.838 -0.016 RESID 206 (E): C 178.165 178.165 178.939 -0.774 RESID 206 (E): CA 60.003 60.003 59.907 0.096 RESID 206 (E): CB 28.634 28.634 29.463 -0.829 RESID 206 (E): H 8.499 8.499 7.661 0.838 RESID 207 (N): N 116.838 116.838 117.249 -0.411 RESID 207 (N): HA 4.505 4.505 4.416 0.089 RESID 207 (N): C 177.590 177.590 177.917 -0.327 RESID 207 (N): CA 55.969 55.969 56.056 -0.087 RESID 207 (N): CB 38.386 38.386 38.128 0.258 RESID 207 (N): H 8.361 8.361 7.894 0.467 RESID 208 (S): N 116.901 116.901 117.012 -0.111 RESID 208 (S): HA 4.383 4.383 4.211 0.172 RESID 208 (S): C 175.599 175.599 176.504 -0.905 RESID 208 (S): CA 62.212 62.212 61.983 0.229 RESID 208 (S): CB 63.469 63.469 62.841 0.628 RESID 208 (S): H 8.095 8.095 8.762 -0.667 RESID 209 (I): N 120.945 120.945 121.830 -0.885 RESID 209 (I): HA 3.782 3.782 3.747 0.035 RESID 209 (I): C 177.524 177.524 177.180 0.344 RESID 209 (I): CA 64.398 64.398 64.135 0.263 RESID 209 (I): CB 37.161 37.161 37.760 -0.599 RESID 209 (I): H 8.060 8.060 7.453 0.607 RESID 210 (R): N 120.846 120.846 119.444 1.402 RESID 210 (R): HA 3.996 3.996 3.957 0.039 RESID 210 (R): C 178.482 178.482 178.748 -0.266 RESID 210 (R): CA 59.779 59.779 59.634 0.145 RESID 210 (R): CB 29.646 29.646 30.095 -0.449 RESID 210 (R): H 8.074 8.074 7.593 0.481 RESID 211 (E): N 118.024 118.024 120.247 -2.223 RESID 211 (E): HA 4.189 4.189 4.230 -0.041 RESID 211 (E): C 179.010 179.010 178.684 0.326 RESID 211 (E): CA 58.833 58.833 59.145 -0.312 RESID 211 (E): CB 28.961 28.961 29.853 -0.892 RESID 211 (E): H 8.035 8.035 8.199 -0.164 RESID 212 (L): N 119.851 119.851 120.325 -0.474 RESID 212 (L): HA 4.195 4.195 3.995 0.200 RESID 212 (L): C 177.894 177.894 179.550 -1.656 RESID 212 (L): CA 57.187 57.187 58.162 -0.975 RESID 212 (L): CB 41.907 41.907 41.832 0.075 RESID 212 (L): H 8.082 8.082 7.849 0.233 RESID 213 (H): N 117.539 117.539 117.847 -0.308 RESID 213 (H): HA 4.072 4.072 4.202 -0.130 RESID 213 (H): C 176.235 176.235 177.882 -1.647 RESID 213 (H): CA 60.076 60.076 59.062 1.014 RESID 213 (H): CB 28.658 28.658 28.951 -0.293 RESID 213 (H): H 8.393 8.393 7.868 0.525 RESID 214 (D): N 119.438 119.438 119.315 0.123 RESID 214 (D): HA 4.318 4.318 4.497 -0.179 RESID 214 (D): C 177.999 177.999 179.028 -1.029 RESID 214 (D): CA 57.348 57.348 56.748 0.599 RESID 214 (D): CB 39.758 39.758 40.883 -1.125 RESID 214 (D): H 8.506 8.506 7.801 0.705 RESID 215 (M): N 119.774 119.774 119.132 0.642 RESID 215 (M): HA 4.229 4.229 4.004 0.225 RESID 215 (M): C 178.255 178.255 178.545 -0.290 RESID 215 (M): CA 58.675 58.675 59.278 -0.603 RESID 215 (M): CB 32.770 32.770 32.202 0.568 RESID 215 (M): H 8.097 8.097 8.196 -0.099 RESID 216 (F): N 118.344 118.344 120.529 -2.185 RESID 216 (F): HA 4.246 4.246 4.065 0.181 RESID 216 (F): C 177.330 177.330 177.353 -0.023 RESID 216 (F): CA 61.052 61.052 61.972 -0.921 RESID 216 (F): CB 38.761 38.761 38.826 -0.065 RESID 216 (F): H 8.257 8.257 8.438 -0.181 RESID 217 (M): N 117.467 117.467 114.993 2.474 RESID 217 (M): HA 4.229 4.229 4.298 -0.069 RESID 217 (M): C 178.469 178.469 177.876 0.593 RESID 217 (M): CA 57.564 57.564 57.042 0.522 RESID 217 (M): CB 30.952 30.952 31.380 -0.428 RESID 217 (M): H 8.094 8.094 8.281 -0.187 RESID 218 (D): N 119.458 119.458 120.908 -1.450 RESID 218 (D): HA 4.508 4.508 4.478 0.030 RESID 218 (D): C 178.501 178.501 178.765 -0.264 RESID 218 (D): CA 56.393 56.393 56.752 -0.358 RESID 218 (D): CB 40.027 40.027 41.225 -1.198 RESID 218 (D): H 8.007 8.007 8.039 -0.032 RESID 219 (M): N 119.113 119.113 119.165 -0.052 RESID 219 (M): HA 4.185 4.185 3.957 0.228 RESID 219 (M): C 177.469 177.469 177.483 -0.014 RESID 219 (M): CA 57.982 57.982 58.470 -0.488 RESID 219 (M): CB 32.437 32.437 32.227 0.210 RESID 219 (M): H 8.013 8.013 8.587 -0.574 RESID 220 (A): N 121.361 121.361 122.238 -0.877 RESID 220 (A): HA 3.911 3.911 3.955 -0.044 RESID 220 (A): C 179.099 179.099 179.678 -0.579 RESID 220 (A): CA 55.165 55.165 54.870 0.295 RESID 220 (A): CB 18.042 18.042 18.073 -0.031 RESID 220 (A): H 8.349 8.349 7.673 0.676 RESID 221 (M): N 114.957 114.957 117.948 -2.991 RESID 221 (M): HA 4.245 4.245 4.164 0.081 RESID 221 (M): C 178.381 178.381 178.315 0.066 RESID 221 (M): CA 57.652 57.652 58.185 -0.533 RESID 221 (M): CB 32.256 32.256 32.160 0.096 RESID 221 (M): H 7.872 7.872 8.283 -0.411 RESID 222 (L): N 120.635 120.635 118.215 2.420 RESID 222 (L): HA 4.198 4.198 4.034 0.164 RESID 222 (L): C 178.808 178.808 179.488 -0.680 RESID 222 (L): CA 57.339 57.339 56.923 0.416 RESID 222 (L): CB 42.080 42.080 40.973 1.107 RESID 222 (L): H 7.777 7.777 7.778 -0.001 RESID 223 (V): N 116.988 116.988 118.799 -1.811 RESID 223 (V): HA 3.782 3.782 3.551 0.231 RESID 223 (V): C 177.088 177.088 178.439 -1.351 RESID 223 (V): CA 64.764 64.764 66.875 -2.111 RESID 223 (V): CB 31.934 31.934 31.647 0.287 RESID 223 (V): H 7.858 7.858 7.901 -0.043 RESID 224 (E): N 118.582 118.582 119.389 -0.807 RESID 224 (E): HA 4.133 4.133 4.185 -0.052 RESID 224 (E): C 177.274 177.274 178.637 -1.363 RESID 224 (E): CA 57.739 57.739 58.875 -1.136 RESID 224 (E): CB 28.961 28.961 29.858 -0.897 RESID 224 (E): H 8.081 8.081 7.814 0.267 RESID 225 (S): N 113.004 113.004 116.007 -3.003 RESID 225 (S): HA 4.498 4.498 4.331 0.167 RESID 225 (S): C 174.990 174.990 176.517 -1.527 RESID 225 (S): CA 59.224 59.224 60.741 -1.517 RESID 225 (S): CB 63.845 63.845 63.251 0.594 RESID 225 (S): H 7.871 7.871 7.991 -0.120 RESID 226 (Q): N 121.028 121.028 122.825 -1.797 RESID 226 (Q): HA 4.487 4.487 4.271 0.216 RESID 226 (Q): C 176.567 176.567 177.792 -1.225 RESID 226 (Q): CA 55.489 55.489 56.396 -0.907 RESID 226 (Q): CB 28.198 28.198 28.102 0.096 RESID 226 (Q): H 8.023 8.023 7.966 0.057 RESID 227 (G): N 108.578 108.578 108.250 0.328 RESID 227 (G): C 175.181 175.181 175.895 -0.714 RESID 227 (G): CA 47.163 47.163 46.869 0.294 RESID 227 (G): H 8.227 8.227 8.746 -0.519 RESID 228 (E): N 120.335 120.335 120.850 -0.515 RESID 228 (E): HA 4.240 4.240 4.024 0.216 RESID 228 (E): C 178.110 178.110 178.636 -0.526 RESID 228 (E): CA 58.371 58.371 59.071 -0.700 RESID 228 (E): CB 29.022 29.022 29.388 -0.366 RESID 228 (E): H 8.439 8.439 7.664 0.775 RESID 229 (M): N 118.999 118.999 118.754 0.245 RESID 229 (M): HA 4.264 4.264 4.352 -0.088 RESID 229 (M): C 177.966 177.966 178.484 -0.518 RESID 229 (M): CA 57.836 57.836 55.893 1.943 RESID 229 (M): CB 32.542 32.542 32.438 0.104 RESID 229 (M): H 8.063 8.063 7.662 0.401 RESID 230 (I): N 118.926 118.926 120.534 -1.608 RESID 230 (I): HA 3.724 3.724 3.634 0.090 RESID 230 (I): C 177.199 177.199 177.987 -0.788 RESID 230 (I): CA 64.318 64.318 64.333 -0.015 RESID 230 (I): CB 36.634 36.634 37.110 -0.476 RESID 230 (I): H 8.094 8.094 8.465 -0.371 RESID 231 (D): N 120.142 120.142 121.117 -0.975 RESID 231 (D): HA 4.402 4.402 4.222 0.180 RESID 231 (D): C 178.376 178.376 178.193 0.183 RESID 231 (D): CA 57.251 57.251 57.699 -0.448 RESID 231 (D): CB 40.576 40.576 40.667 -0.091 RESID 231 (D): H 8.017 8.017 8.390 -0.373 RESID 232 (R): N 118.772 118.772 118.937 -0.165 RESID 232 (R): HA 4.182 4.182 4.019 0.163 RESID 232 (R): C 179.319 179.319 178.949 0.370 RESID 232 (R): CA 58.325 58.325 58.504 -0.179 RESID 232 (R): CB 29.957 29.957 29.672 0.285 RESID 232 (R): H 7.867 7.867 7.721 0.146 RESID 233 (I): N 121.049 121.049 120.695 0.354 RESID 233 (I): HA 3.782 3.782 3.802 -0.020 RESID 233 (I): C 177.345 177.345 177.072 0.273 RESID 233 (I): CA 65.316 65.316 64.090 1.226 RESID 233 (I): CB 36.915 36.915 37.913 -0.998 RESID 233 (I): H 8.350 8.350 8.482 -0.132 RESID 234 (E): N 119.447 119.447 119.912 -0.465 RESID 234 (E): HA 3.838 3.838 3.953 -0.115 RESID 234 (E): C 177.650 177.650 178.840 -1.190 RESID 234 (E): CA 59.954 59.954 59.704 0.250 RESID 234 (E): CB 28.443 28.443 29.462 -1.019 RESID 234 (E): H 8.631 8.631 8.424 0.207 RESID 235 (Y): N 118.498 118.498 119.437 -0.939 RESID 235 (Y): HA 4.268 4.268 4.193 0.075 RESID 235 (Y): C 177.696 177.696 177.715 -0.019 RESID 235 (Y): CA 60.773 60.773 61.050 -0.277 RESID 235 (Y): CB 38.560 38.560 38.306 0.255 RESID 235 (Y): H 8.256 8.256 7.922 0.334 RESID 236 (N): N 117.951 117.951 117.483 0.468 RESID 236 (N): HA 4.470 4.470 4.438 0.032 RESID 236 (N): C 177.240 177.240 177.183 0.057 RESID 236 (N): CA 56.520 56.520 56.307 0.213 RESID 236 (N): CB 39.307 39.307 38.195 1.112 RESID 236 (N): H 8.006 8.006 7.594 0.412 RESID 237 (V): N 120.125 120.125 119.880 0.245 RESID 237 (V): HA 3.644 3.644 3.599 0.045 RESID 237 (V): C 177.249 177.249 177.322 -0.073 RESID 237 (V): CA 66.947 66.947 67.260 -0.313 RESID 237 (V): CB 31.552 31.552 31.086 0.466 RESID 237 (V): H 8.610 8.610 8.443 0.167 RESID 238 (E): N 118.970 118.970 118.782 0.188 RESID 238 (E): HA 3.847 3.847 3.765 0.082 RESID 238 (E): C 178.608 178.608 178.764 -0.156 RESID 238 (E): CA 59.901 59.901 59.838 0.063 RESID 238 (E): CB 28.611 28.611 28.782 -0.171 RESID 238 (E): H 8.418 8.418 8.058 0.360 RESID 239 (H): N 115.486 115.486 118.850 -3.364 RESID 239 (H): HA 4.426 4.426 4.348 0.078 RESID 239 (H): C 176.835 176.835 177.269 -0.434 RESID 239 (H): CA 58.269 58.269 59.565 -1.296 RESID 239 (H): CB 28.448 28.448 29.668 -1.220 RESID 239 (H): H 7.990 7.990 7.560 0.430 RESID 240 (A): N 123.105 123.105 120.621 2.484 RESID 240 (A): HA 4.162 4.162 4.149 0.013 RESID 240 (A): C 178.613 178.613 180.493 -1.880 RESID 240 (A): CA 55.386 55.386 54.800 0.586 RESID 240 (A): CB 18.592 18.592 18.185 0.407 RESID 240 (A): H 8.147 8.147 7.741 0.406 RESID 241 (V): N 117.142 117.142 118.888 -1.746 RESID 241 (V): HA 3.505 3.505 3.739 -0.234 RESID 241 (V): C 177.530 177.530 177.530 0.000 RESID 241 (V): CA 66.823 66.823 66.654 0.168 RESID 241 (V): CB 31.286 31.286 31.697 -0.411 RESID 241 (V): H 8.273 8.273 8.080 0.193 RESID 242 (D): N 118.787 118.787 121.184 -2.397 RESID 242 (D): HA 4.334 4.334 4.269 0.065 RESID 242 (D): C 178.056 178.056 178.113 -0.057 RESID 242 (D): CA 57.492 57.492 57.321 0.171 RESID 242 (D): CB 40.844 40.844 40.775 0.069 RESID 242 (D): H 7.979 7.979 8.335 -0.356 RESID 243 (Y): N 118.780 118.780 119.662 -0.882 RESID 243 (Y): HA 4.053 4.053 4.078 -0.025 RESID 243 (Y): C 178.107 178.107 177.998 0.109 RESID 243 (Y): CA 61.771 61.771 62.143 -0.372 RESID 243 (Y): CB 38.716 38.716 38.610 0.106 RESID 243 (Y): H 7.899 7.899 7.958 -0.059 RESID 244 (V): N 118.576 118.576 117.861 0.715 RESID 244 (V): HA 3.515 3.515 3.594 -0.079 RESID 244 (V): C 177.290 177.290 178.284 -0.994 RESID 244 (V): CA 66.748 66.748 66.341 0.407 RESID 244 (V): CB 31.458 31.458 31.340 0.118 RESID 244 (V): H 8.168 8.168 7.859 0.309 RESID 245 (E): N 118.259 118.259 119.472 -1.213 RESID 245 (E): HA 3.859 3.859 3.926 -0.067 RESID 245 (E): C 178.882 178.882 178.966 -0.084 RESID 245 (E): CA 59.836 59.836 59.992 -0.156 RESID 245 (E): CB 28.159 28.159 29.549 -1.390 RESID 245 (E): H 8.660 8.660 8.134 0.526 RESID 246 (R): N 118.067 118.067 118.265 -0.198 RESID 246 (R): HA 4.025 4.025 4.155 -0.130 RESID 246 (R): C 177.943 177.943 178.040 -0.097 RESID 246 (R): CA 58.811 58.811 58.125 0.686 RESID 246 (R): CB 30.026 30.026 30.245 -0.219 RESID 246 (R): H 7.939 7.939 7.912 0.027 RESID 247 (A): N 121.118 121.118 122.453 -1.335 RESID 247 (A): HA 4.130 4.130 4.231 -0.101 RESID 247 (A): C 179.284 179.284 179.917 -0.633 RESID 247 (A): CA 54.422 54.422 54.384 0.038 RESID 247 (A): CB 18.630 18.630 18.692 -0.062 RESID 247 (A): H 7.864 7.864 7.969 -0.105 RESID 248 (V): HA 4.133 4.133 3.689 0.444 RESID 248 (V): C 176.226 176.226 178.404 -2.178 RESID 248 (V): CA 62.809 62.809 66.101 -3.292 RESID 248 (V): CB 32.530 32.530 31.880 0.650 RESID 248 (V): H 7.795 7.795 8.636 -0.841 RESID 249 (S): N 115.834 115.834 114.569 1.265 RESID 249 (S): HA 4.388 4.388 4.243 0.145 RESID 249 (S): C 174.487 174.487 175.523 -1.036 RESID 249 (S): CA 59.228 59.228 61.374 -2.146 RESID 249 (S): CB 63.749 63.749 62.651 1.098 RESID 249 (S): H 7.763 7.763 7.784 -0.021 RESID 250 (D): N 121.506 121.506 120.524 0.982 RESID 250 (D): HA 4.386 4.386 4.460 -0.074 RESID 250 (D): C 177.084 177.084 177.522 -0.438 RESID 250 (D): CA 54.533 54.533 56.428 -1.895 RESID 250 (D): CB 41.098 41.098 40.999 0.099 RESID 250 (D): H 8.323 8.323 8.074 0.249 RESID 251 (T): N 114.645 114.645 112.229 2.416 RESID 251 (T): HA 4.194 4.194 4.182 0.012 RESID 251 (T): C 175.317 175.317 176.179 -0.862 RESID 251 (T): CA 63.430 63.430 64.241 -0.811 RESID 251 (T): CB 69.285 69.285 69.642 -0.357 RESID 251 (T): H 8.037 8.037 7.507 0.530 RESID 252 (K): N 121.703 121.703 120.195 1.508 RESID 252 (K): HA 4.192 4.192 4.264 -0.072 RESID 252 (K): C 177.074 177.074 177.462 -0.388 RESID 252 (K): CA 57.401 57.401 56.613 0.788 RESID 252 (K): CB 32.143 32.143 33.173 -1.030 RESID 252 (K): H 8.234 8.234 7.647 0.587 RESID 253 (K): N 119.499 119.499 118.260 1.239 RESID 253 (K): HA 4.213 4.213 3.857 0.356 RESID 253 (K): C 176.337 176.337 176.549 -0.212 RESID 253 (K): CA 57.015 57.015 57.424 -0.409 RESID 253 (K): CB 32.840 32.840 31.455 1.385 RESID 253 (K): H 7.880 7.880 8.162 -0.282 RESID 254 (A): N 123.231 123.231 120.056 3.175 RESID 254 (A): HA 4.285 4.285 4.125 0.160 RESID 254 (A): C 177.856 177.856 177.739 0.117 RESID 254 (A): CA 52.979 52.979 54.249 -1.270 RESID 254 (A): CB 19.004 19.004 19.152 -0.148 RESID 254 (A): H 8.020 8.020 7.955 0.065 RESID 255 (V): N 117.933 117.933 115.578 2.355 RESID 255 (V): HA 4.008 4.008 4.100 -0.092 RESID 255 (V): C 176.379 176.379 175.117 1.262 RESID 255 (V): CA 62.951 62.951 62.305 0.646 RESID 255 (V): CB 32.572 32.572 32.217 0.355 RESID 255 (V): H 7.882 7.882 7.691 0.191 RESID 256 (K): N 122.825 122.825 119.877 2.948 RESID 256 (K): HA 4.188 4.188 4.168 0.020 RESID 256 (K): C 176.537 176.537 175.406 1.131 RESID 256 (K): CA 57.037 57.037 57.327 -0.290 RESID 256 (K): CB 32.665 32.665 32.088 0.577 RESID 256 (K): H 8.109 8.109 8.401 -0.292 RESID 257 (Y): N 119.393 119.393 117.953 1.440 RESID 257 (Y): HA 4.529 4.529 4.742 -0.213 RESID 257 (Y): C 175.850 175.850 174.354 1.496 RESID 257 (Y): CA 58.124 58.124 57.768 0.356 RESID 257 (Y): CB 38.603 38.603 38.824 -0.221 RESID 257 (Y): H 7.921 7.921 8.352 -0.431 RESID 258 (Q): N 120.883 120.883 120.591 0.292 RESID 258 (Q): HA 4.276 4.276 4.250 0.026 RESID 258 (Q): C 176.209 176.209 173.650 2.559 RESID 258 (Q): CA 56.411 56.411 55.826 0.585 RESID 258 (Q): CB 29.223 29.223 29.941 -0.718 RESID 258 (Q): H 8.122 8.122 8.030 0.092 RESID 259 (S): N 116.610 116.610 117.478 -0.868 RESID 259 (S): HA 4.401 4.401 4.543 -0.142 RESID 259 (S): C 175.485 175.485 174.456 1.029 RESID 259 (S): CA 58.908 58.908 58.385 0.523 RESID 259 (S): CB 63.212 63.212 64.135 -0.923 RESID 259 (S): H 8.243 8.243 7.918 0.325 RESID 260 (K): N 123.792 123.792 124.786 -0.994 RESID 260 (K): HA 4.155 4.155 3.903 0.252 RESID 260 (K): C 177.812 177.812 177.951 -0.139 RESID 260 (K): CA 58.295 58.295 59.329 -1.034 RESID 260 (K): CB 31.823 31.823 32.195 -0.372 RESID 260 (K): H 8.459 8.459 8.727 -0.268 RESID 261 (A): N 122.222 122.222 121.279 0.943 RESID 261 (A): HA 4.190 4.190 4.000 0.190 RESID 261 (A): C 179.093 179.093 179.749 -0.656 RESID 261 (A): CA 54.348 54.348 54.542 -0.194 RESID 261 (A): CB 18.713 18.713 18.082 0.630 RESID 261 (A): H 8.127 8.127 7.906 0.221 RESID 262 (R): N 119.361 119.361 118.634 0.727 RESID 262 (R): HA 4.044 4.044 4.021 0.023 RESID 262 (R): C 177.637 177.637 178.654 -1.017 RESID 262 (R): CA 58.982 58.982 59.796 -0.814 RESID 262 (R): CB 29.255 29.255 30.256 -1.001 RESID 262 (R): H 7.981 7.981 8.596 -0.615 RESID 263 (R): N 118.635 118.635 117.971 0.664 RESID 263 (R): HA 3.881 3.881 4.197 -0.316 RESID 263 (R): C 177.705 177.705 178.645 -0.940 RESID 263 (R): CA 59.421 59.421 58.285 1.136 RESID 263 (R): CB 29.195 29.195 29.731 -0.536 RESID 263 (R): H 8.134 8.134 7.859 0.275 RESID 264 (K): N 118.667 118.667 119.680 -1.013 RESID 264 (K): HA 3.953 3.953 4.195 -0.242 RESID 264 (K): C 177.731 177.731 178.370 -0.639 RESID 264 (K): CA 59.864 59.864 58.419 1.445 RESID 264 (K): CB 32.175 32.175 32.271 -0.096 RESID 264 (K): H 7.935 7.935 8.167 -0.232 RESID 265 (K): N 117.648 117.648 120.342 -2.694 RESID 265 (K): HA 3.873 3.873 4.011 -0.138 RESID 265 (K): C 178.066 178.066 178.710 -0.644 RESID 265 (K): CA 60.158 60.158 59.490 0.668 RESID 265 (K): CB 32.371 32.371 32.014 0.357 RESID 265 (K): H 7.796 7.796 7.839 -0.043 RESID 266 (I): N 117.163 117.163 116.611 0.552 RESID 266 (I): HA 3.583 3.583 3.794 -0.211 RESID 266 (I): C 177.318 177.318 177.053 0.265 RESID 266 (I): CA 65.301 65.301 64.644 0.657 RESID 266 (I): CB 36.677 36.677 37.798 -1.121 RESID 266 (I): H 8.130 8.130 7.480 0.650 RESID 267 (M): N 118.117 118.117 116.383 1.734 RESID 267 (M): HA 4.017 4.017 4.314 -0.297 RESID 267 (M): C 178.209 178.209 176.913 1.296 RESID 267 (M): CA 59.376 59.376 57.853 1.523 RESID 267 (M): CB 31.688 31.688 33.604 -1.916 RESID 267 (M): H 8.254 8.254 7.499 0.755 RESID 268 (I): N 119.181 119.181 118.067 1.114 RESID 268 (I): HA 3.564 3.564 3.936 -0.372 RESID 268 (I): C 177.990 177.990 177.706 0.284 RESID 268 (I): CA 66.043 66.043 64.233 1.810 RESID 268 (I): CB 37.361 37.361 38.733 -1.372 RESID 268 (I): H 8.283 8.283 7.679 0.604 RESID 269 (I): N 120.276 120.276 120.498 -0.222 RESID 269 (I): HA 3.547 3.547 3.842 -0.295 RESID 269 (I): C 177.703 177.703 178.106 -0.403 RESID 269 (I): CA 66.263 66.263 63.777 2.486 RESID 269 (I): CB 37.391 37.391 36.407 0.984 RESID 269 (I): H 8.194 8.194 8.644 -0.450 RESID 270 (I): N 118.447 118.447 119.646 -1.199 RESID 270 (I): HA 3.518 3.518 3.693 -0.175 RESID 270 (I): C 177.667 177.667 178.595 -0.928 RESID 270 (I): CA 66.082 66.082 64.700 1.382 RESID 270 (I): CB 37.342 37.342 37.278 0.064 RESID 270 (I): H 8.563 8.563 7.833 0.730 RESID 271 (C): N 116.817 116.817 117.785 -0.968 RESID 271 (C): HA 3.974 3.974 4.213 -0.239 RESID 271 (C): C 176.414 176.414 176.924 -0.510 RESID 271 (C): CA 64.957 64.957 63.191 1.766 RESID 271 (C): CB 26.969 26.969 27.457 -0.488 RESID 271 (C): H 8.247 8.247 7.450 0.797 RESID 272 (C): N 116.793 116.793 120.747 -3.954 RESID 272 (C): HA 3.992 3.992 3.937 0.055 RESID 272 (C): C 176.377 176.377 177.242 -0.865 RESID 272 (C): CA 64.853 64.853 63.588 1.265 RESID 272 (C): CB 26.896 26.896 27.494 -0.598 RESID 272 (C): H 8.268 8.268 8.157 0.111 RESID 273 (V): N 119.529 119.529 119.021 0.508 RESID 273 (V): HA 3.508 3.508 3.706 -0.198 RESID 273 (V): C 177.196 177.196 178.096 -0.900 RESID 273 (V): CA 66.849 66.849 66.941 -0.091 RESID 273 (V): CB 31.230 31.230 31.589 -0.359 RESID 273 (V): H 8.281 8.281 8.208 0.073 RESID 274 (I): N 118.463 118.463 120.256 -1.793 RESID 274 (I): HA 3.539 3.539 3.720 -0.181 RESID 274 (I): C 177.642 177.642 177.954 -0.312 RESID 274 (I): CA 65.645 65.645 64.933 0.712 RESID 274 (I): CB 36.918 36.918 38.053 -1.135 RESID 274 (I): H 8.187 8.187 7.955 0.232 RESID 275 (L): N 118.477 118.477 120.326 -1.849 RESID 275 (L): HA 3.965 3.965 3.889 0.076 RESID 275 (L): C 178.758 178.758 179.135 -0.377 RESID 275 (L): CA 58.358 58.358 58.631 -0.273 RESID 275 (L): CB 41.568 41.568 41.041 0.527 RESID 275 (L): H 8.348 8.348 8.654 -0.306 RESID 276 (G): N 106.439 106.439 105.520 0.919 RESID 276 (G): C 174.680 174.680 176.466 -1.786 RESID 276 (G): CA 47.573 47.573 47.017 0.556 RESID 276 (G): H 8.625 8.625 7.749 0.876 RESID 277 (I): N 121.388 121.388 122.690 -1.302 RESID 277 (I): HA 3.635 3.635 3.934 -0.299 RESID 277 (I): C 178.896 178.896 177.816 1.080 RESID 277 (I): CA 65.852 65.852 63.274 2.578 RESID 277 (I): CB 37.514 37.514 37.582 -0.068 RESID 277 (I): H 8.432 8.432 8.129 0.303 RESID 278 (I): N 122.150 122.150 120.953 1.197 RESID 278 (I): HA 3.583 3.583 3.640 -0.057 RESID 278 (I): C 179.111 179.111 178.279 0.832 RESID 278 (I): CA 66.047 66.047 64.502 1.545 RESID 278 (I): CB 37.667 37.667 36.247 1.420 RESID 278 (I): H 8.409 8.409 8.237 0.172 RESID 279 (I): N 121.749 121.749 119.869 1.880 RESID 279 (I): HA 3.571 3.571 3.658 -0.087 RESID 279 (I): C 177.834 177.834 178.281 -0.447 RESID 279 (I): CA 66.021 66.021 65.860 0.161 RESID 279 (I): CB 37.514 37.514 37.557 -0.043 RESID 279 (I): H 8.880 8.880 7.457 1.423 RESID 280 (A): N 121.381 121.381 119.530 1.851 RESID 280 (A): HA 3.922 3.922 3.992 -0.070 RESID 280 (A): C 179.122 179.122 179.089 0.033 RESID 280 (A): CA 55.524 55.524 54.908 0.616 RESID 280 (A): CB 18.533 18.533 17.986 0.547 RESID 280 (A): H 8.828 8.828 7.840 0.988 RESID 281 (S): N 110.877 110.877 113.979 -3.102 RESID 281 (S): HA 4.189 4.189 4.214 -0.025 RESID 281 (S): C 175.311 175.311 176.784 -1.473 RESID 281 (S): CA 61.913 61.913 61.410 0.503 RESID 281 (S): CB 63.680 63.680 63.092 0.588 RESID 281 (S): H 8.223 8.223 7.924 0.299 RESID 282 (T): N 114.883 114.883 117.583 -2.700 RESID 282 (T): HA 4.222 4.222 3.900 0.322 RESID 282 (T): C 176.463 176.463 176.578 -0.115 RESID 282 (T): CA 64.916 64.916 65.526 -0.610 RESID 282 (T): CB 69.227 69.227 68.435 0.792 RESID 282 (T): H 7.854 7.854 7.921 -0.067 RESID 283 (I): N 119.990 119.990 117.997 1.993 RESID 283 (I): HA 4.060 4.060 4.094 -0.034 RESID 283 (I): C 176.934 176.934 177.147 -0.213 RESID 283 (I): CA 63.229 63.229 61.780 1.449 RESID 283 (I): CB 37.993 37.993 37.731 0.262 RESID 283 (I): H 8.222 8.222 7.612 0.610 RESID 284 (G): N 106.405 106.405 107.521 -1.116 RESID 284 (G): C 174.100 174.100 175.719 -1.619 RESID 284 (G): CA 46.073 46.073 45.441 0.632 RESID 284 (G): H 8.116 8.116 7.784 0.332 RESID 285 (G): N 106.212 106.212 110.121 -3.909 RESID 285 (G): C 175.550 175.550 175.703 -0.153 RESID 285 (G): CA 46.052 46.052 45.365 0.687 RESID 285 (G): H 7.845 7.845 8.079 -0.234 RESID 286 (I): N 117.370 117.370 118.990 -1.620 RESID 286 (I): HA 3.849 3.849 3.986 -0.137 RESID 286 (I): C 175.376 175.376 176.861 -1.485 RESID 286 (I): CA 63.071 63.071 62.632 0.439 RESID 286 (I): CB 38.006 38.006 38.051 -0.045 RESID 286 (I): H 7.720 7.720 7.989 -0.269 RESID 287 (F): N 117.041 117.041 119.271 -2.230 RESID 287 (F): HA 4.708 4.708 4.471 0.237 RESID 287 (F): C 175.096 175.096 176.797 -1.701 RESID 287 (F): CA 57.297 57.297 58.376 -1.079 RESID 287 (F): CB 39.358 39.358 38.438 0.920 RESID 287 (F): H 8.079 8.079 8.300 -0.221 N HA C CA CB H RESID 182 (H): ----- 0.160 -1.257 0.022 -0.821 ----- RESID 183 (M): 1.107 0.385 0.831 -0.503 -0.372 -0.135 RESID 184 (D): -0.274 -0.255 1.058 0.910 -0.619 0.035 RESID 185 (S): -0.836 -0.134 0.113 -0.804 0.132 -0.466 RESID 186 (S): 5.912 -0.132 1.456 0.964 -0.824 0.317 RESID 187 (I): 0.956 -0.265 0.205 1.396 -0.611 0.046 RESID 188 (S): 0.874 0.031 -0.011 1.120 0.370 -0.113 RESID 189 (K): -2.972 0.125 0.272 -0.799 -0.046 -0.403 RESID 190 (Q): 1.379 0.180 -0.571 -0.968 0.758 -0.346 RESID 191 (A): 2.079 0.067 -1.095 -0.106 0.417 0.401 RESID 192 (L): -1.347 0.048 -0.587 -0.425 -0.384 0.655 RESID 193 (S): 0.168 0.112 -0.787 -0.321 0.768 -0.615 RESID 194 (E): -1.248 0.274 -0.525 -1.478 0.051 -0.391 RESID 195 (I): -0.761 -0.035 0.057 0.785 -0.449 0.099 RESID 196 (E): 0.271 0.102 0.134 -0.010 0.287 -0.222 RESID 197 (T): -3.452 0.013 -0.792 -0.682 0.551 0.211 RESID 198 (R): 0.549 0.298 -0.870 -1.423 -0.148 -0.193 RESID 199 (H): 3.068 -0.243 -0.925 -0.574 -3.213 0.363 RESID 200 (S): -1.577 -0.071 0.650 -0.975 -0.402 -0.007 RESID 201 (E): 0.314 0.251 -0.228 -1.024 -0.847 0.714 RESID 202 (I): -0.313 0.007 -1.006 -0.689 0.085 0.184 RESID 203 (I): -0.324 0.104 -0.757 -0.413 0.485 0.249 RESID 204 (K): -0.651 -0.088 0.401 -0.030 0.332 -0.626 RESID 205 (L): 1.267 0.252 -0.635 -0.579 0.210 -0.015 RESID 206 (E): -0.157 -0.016 -0.774 0.096 -0.829 0.838 RESID 207 (N): -0.411 0.089 -0.327 -0.087 0.258 0.467 RESID 208 (S): -0.111 0.172 -0.905 0.229 0.628 -0.667 RESID 209 (I): -0.885 0.035 0.344 0.263 -0.599 0.607 RESID 210 (R): 1.402 0.039 -0.266 0.145 -0.449 0.481 RESID 211 (E): -2.223 -0.041 0.326 -0.312 -0.892 -0.164 RESID 212 (L): -0.474 0.200 -1.656 -0.975 0.075 0.233 RESID 213 (H): -0.308 -0.130 -1.647 1.014 -0.293 0.525 RESID 214 (D): 0.123 -0.179 -1.029 0.599 -1.125 0.705 RESID 215 (M): 0.642 0.225 -0.290 -0.603 0.568 -0.099 RESID 216 (F): -2.185 0.181 -0.023 -0.921 -0.065 -0.181 RESID 217 (M): 2.474 -0.069 0.593 0.522 -0.428 -0.187 RESID 218 (D): -1.450 0.030 -0.264 -0.358 -1.198 -0.032 RESID 219 (M): -0.052 0.228 -0.014 -0.488 0.210 -0.574 RESID 220 (A): -0.877 -0.044 -0.579 0.295 -0.031 0.676 RESID 221 (M): -2.991 0.081 0.066 -0.533 0.096 -0.411 RESID 222 (L): 2.420 0.164 -0.680 0.416 1.107 -0.001 RESID 223 (V): -1.811 0.231 -1.351 -2.111 0.287 -0.043 RESID 224 (E): -0.807 -0.052 -1.363 -1.136 -0.897 0.267 RESID 225 (S): -3.003 0.167 -1.527 -1.517 0.594 -0.120 RESID 226 (Q): -1.797 0.216 -1.225 -0.907 0.096 0.057 RESID 227 (G): 0.328 ----- -0.714 0.294 ----- -0.519 RESID 228 (E): -0.515 0.216 -0.526 -0.700 -0.366 0.775 RESID 229 (M): 0.245 -0.088 -0.518 1.943 0.104 0.401 RESID 230 (I): -1.608 0.090 -0.788 -0.015 -0.476 -0.371 RESID 231 (D): -0.975 0.180 0.183 -0.448 -0.091 -0.373 RESID 232 (R): -0.165 0.163 0.370 -0.179 0.285 0.146 RESID 233 (I): 0.354 -0.020 0.273 1.226 -0.998 -0.132 RESID 234 (E): -0.465 -0.115 -1.190 0.250 -1.019 0.207 RESID 235 (Y): -0.939 0.075 -0.019 -0.277 0.255 0.334 RESID 236 (N): 0.468 0.032 0.057 0.213 1.112 0.412 RESID 237 (V): 0.245 0.045 -0.073 -0.313 0.466 0.167 RESID 238 (E): 0.188 0.082 -0.156 0.063 -0.171 0.360 RESID 239 (H): -3.364 0.078 -0.434 -1.296 -1.220 0.430 RESID 240 (A): 2.484 0.013 -1.880 0.586 0.407 0.406 RESID 241 (V): -1.746 -0.234 0.000 0.168 -0.411 0.193 RESID 242 (D): -2.397 0.065 -0.057 0.171 0.069 -0.356 RESID 243 (Y): -0.882 -0.025 0.109 -0.372 0.106 -0.059 RESID 244 (V): 0.715 -0.079 -0.994 0.407 0.118 0.309 RESID 245 (E): -1.213 -0.067 -0.084 -0.156 -1.390 0.526 RESID 246 (R): -0.198 -0.130 -0.097 0.686 -0.219 0.027 RESID 247 (A): -1.335 -0.101 -0.633 0.038 -0.062 -0.105 RESID 248 (V): ----- 0.444 -2.178 -3.292 0.650 -0.841 RESID 249 (S): 1.265 0.145 -1.036 -2.146 1.098 -0.021 RESID 250 (D): 0.982 -0.074 -0.438 -1.895 0.099 0.249 RESID 251 (T): 2.416 0.012 -0.862 -0.811 -0.357 0.530 RESID 252 (K): 1.508 -0.072 -0.388 0.788 -1.030 0.587 RESID 253 (K): 1.239 0.356 -0.212 -0.409 1.385 -0.282 RESID 254 (A): 3.175 0.160 0.117 -1.270 -0.148 0.065 RESID 255 (V): 2.355 -0.092 1.262 0.646 0.355 0.191 RESID 256 (K): 2.948 0.020 1.131 -0.290 0.577 -0.292 RESID 257 (Y): 1.440 -0.213 1.496 0.356 -0.221 -0.431 RESID 258 (Q): 0.292 0.026 2.559 0.585 -0.718 0.092 RESID 259 (S): -0.868 -0.142 1.029 0.523 -0.923 0.325 RESID 260 (K): -0.994 0.252 -0.139 -1.034 -0.372 -0.268 RESID 261 (A): 0.943 0.190 -0.656 -0.194 0.630 0.221 RESID 262 (R): 0.727 0.023 -1.017 -0.814 -1.001 -0.615 RESID 263 (R): 0.664 -0.316 -0.940 1.136 -0.536 0.275 RESID 264 (K): -1.013 -0.242 -0.639 1.445 -0.096 -0.232 RESID 265 (K): -2.694 -0.138 -0.644 0.668 0.357 -0.043 RESID 266 (I): 0.552 -0.211 0.265 0.657 -1.121 0.650 RESID 267 (M): 1.734 -0.297 1.296 1.523 -1.916 0.755 RESID 268 (I): 1.114 -0.372 0.284 1.810 -1.372 0.604 RESID 269 (I): -0.222 -0.295 -0.403 2.486 0.984 -0.450 RESID 270 (I): -1.199 -0.175 -0.928 1.382 0.064 0.730 RESID 271 (C): -0.968 -0.239 -0.510 1.766 -0.488 0.797 RESID 272 (C): -3.954 0.055 -0.865 1.265 -0.598 0.111 RESID 273 (V): 0.508 -0.198 -0.900 -0.091 -0.359 0.073 RESID 274 (I): -1.793 -0.181 -0.312 0.712 -1.135 0.232 RESID 275 (L): -1.849 0.076 -0.377 -0.273 0.527 -0.306 RESID 276 (G): 0.919 ----- -1.786 0.556 ----- 0.876 RESID 277 (I): -1.302 -0.299 1.080 2.578 -0.068 0.303 RESID 278 (I): 1.197 -0.057 0.832 1.545 1.420 0.172 RESID 279 (I): 1.880 -0.087 -0.447 0.161 -0.043 1.423 RESID 280 (A): 1.851 -0.070 0.033 0.616 0.547 0.988 RESID 281 (S): -3.102 -0.025 -1.473 0.503 0.588 0.299 RESID 282 (T): -2.700 0.322 -0.115 -0.610 0.792 -0.067 RESID 283 (I): 1.993 -0.034 -0.213 1.449 0.262 0.610 RESID 284 (G): -1.116 ----- -1.619 0.632 ----- 0.332 RESID 285 (G): -3.909 ----- -0.153 0.687 ----- -0.234 RESID 286 (I): -1.620 -0.137 -1.485 0.439 -0.045 -0.269 RESID 287 (F): -2.230 0.237 -1.701 -1.079 0.920 -0.221 DATA CS_STAT_INFO N RMS: 1.726 ppm Count: 104 Average Difference: 0.182 +/- 1.725 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 111 Average Difference: -0.017 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 106 Average Difference: 0.337 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 107 Average Difference: -0.026 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 0.732 ppm Count: 103 Average Difference: 0.114 +/- 0.727 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 105 Average Difference: -0.113 +/- 0.421 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.925 -0.443 RESID 181 (S): CA 58.334 58.334 58.043 0.291 RESID 181 (S): CB 63.984 63.984 66.230 -2.245 RESID 182 (H): HA 4.692 4.692 4.474 0.218 RESID 182 (H): C 174.586 174.586 175.024 -0.438 RESID 182 (H): CA 55.925 55.925 56.380 -0.455 RESID 182 (H): CB 29.405 29.405 30.623 -1.218 RESID 183 (M): N 121.088 121.088 119.324 1.764 RESID 183 (M): HA 4.445 4.445 4.106 0.339 RESID 183 (M): C 175.545 175.545 174.724 0.821 RESID 183 (M): CA 55.680 55.680 56.482 -0.802 RESID 183 (M): CB 32.971 32.971 31.634 1.337 RESID 183 (M): H 8.407 8.407 8.230 0.177 RESID 184 (D): N 121.533 121.533 117.545 3.988 RESID 184 (D): HA 4.610 4.610 4.721 -0.111 RESID 184 (D): C 176.262 176.262 175.594 0.668 RESID 184 (D): CA 54.388 54.388 53.716 0.672 RESID 184 (D): CB 41.339 41.339 42.496 -1.157 RESID 184 (D): H 8.274 8.274 8.238 0.036 RESID 185 (S): N 115.983 115.983 121.644 -5.661 RESID 185 (S): HA 4.457 4.457 4.447 0.010 RESID 185 (S): C 174.746 174.746 173.755 0.991 RESID 185 (S): CA 58.809 58.809 58.361 0.448 RESID 185 (S): CB 63.859 63.859 62.042 1.817 RESID 185 (S): H 8.207 8.207 8.548 -0.341 RESID 186 (S): N 118.113 118.113 114.800 3.313 RESID 186 (S): HA 4.454 4.454 4.206 0.248 RESID 186 (S): C 175.037 175.037 173.763 1.274 RESID 186 (S): CA 59.085 59.085 58.971 0.114 RESID 186 (S): CB 63.729 63.729 63.071 0.658 RESID 186 (S): H 8.412 8.412 8.026 0.386 RESID 187 (I): N 122.109 122.109 123.747 -1.638 RESID 187 (I): HA 4.100 4.100 4.269 -0.169 RESID 187 (I): C 176.356 176.356 175.975 0.381 RESID 187 (I): CA 62.299 62.299 60.937 1.363 RESID 187 (I): CB 38.038 38.038 36.092 1.946 RESID 187 (I): H 8.251 8.251 8.251 -0.000 RESID 188 (S): N 117.464 117.464 117.070 0.394 RESID 188 (S): HA 4.284 4.284 4.022 0.262 RESID 188 (S): C 175.196 175.196 174.685 0.511 RESID 188 (S): CA 59.718 59.718 59.426 0.291 RESID 188 (S): CB 63.585 63.585 61.879 1.706 RESID 188 (S): H 8.121 8.121 8.390 -0.269 RESID 189 (K): N 122.035 122.035 122.212 -0.177 RESID 189 (K): HA 4.105 4.105 3.905 0.200 RESID 189 (K): C 178.453 178.453 178.417 0.036 RESID 189 (K): CA 58.526 58.526 59.716 -1.190 RESID 189 (K): CB 32.401 32.401 32.277 0.124 RESID 189 (K): H 8.185 8.185 7.816 0.369 RESID 190 (Q): N 119.706 119.706 117.461 2.245 RESID 190 (Q): HA 4.156 4.156 4.085 0.071 RESID 190 (Q): C 177.554 177.554 178.208 -0.654 RESID 190 (Q): CA 58.010 58.010 58.337 -0.327 RESID 190 (Q): CB 28.827 28.827 28.364 0.463 RESID 190 (Q): H 8.166 8.166 8.425 -0.259 RESID 191 (A): N 122.733 122.733 122.361 0.372 RESID 191 (A): HA 4.142 4.142 4.163 -0.021 RESID 191 (A): C 178.843 178.843 178.983 -0.140 RESID 191 (A): CA 54.410 54.410 54.088 0.322 RESID 191 (A): CB 18.632 18.632 18.455 0.177 RESID 191 (A): H 8.245 8.245 7.936 0.309 RESID 192 (L): N 117.872 117.872 119.472 -1.600 RESID 192 (L): HA 4.134 4.134 4.047 0.087 RESID 192 (L): C 178.558 178.558 178.484 0.074 RESID 192 (L): CA 57.246 57.246 56.739 0.507 RESID 192 (L): CB 41.748 41.748 41.623 0.125 RESID 192 (L): H 8.054 8.054 8.482 -0.428 RESID 193 (S): N 114.424 114.424 116.472 -2.048 RESID 193 (S): HA 4.299 4.299 4.054 0.245 RESID 193 (S): C 176.327 176.327 176.640 -0.313 RESID 193 (S): CA 60.659 60.659 62.422 -1.763 RESID 193 (S): CB 63.268 63.268 62.560 0.708 RESID 193 (S): H 8.057 8.057 8.163 -0.106 RESID 194 (E): N 121.340 121.340 121.271 0.069 RESID 194 (E): HA 4.230 4.230 4.051 0.179 RESID 194 (E): C 178.155 178.155 179.131 -0.976 RESID 194 (E): CA 58.121 58.121 59.018 -0.897 RESID 194 (E): CB 29.206 29.206 29.371 -0.165 RESID 194 (E): H 8.039 8.039 7.709 0.330 RESID 195 (I): N 119.134 119.134 120.560 -1.426 RESID 195 (I): HA 3.832 3.832 3.625 0.207 RESID 195 (I): C 177.279 177.279 177.954 -0.675 RESID 195 (I): CA 63.991 63.991 65.641 -1.650 RESID 195 (I): CB 37.968 37.968 38.177 -0.209 RESID 195 (I): H 7.918 7.918 7.193 0.725 RESID 196 (E): N 119.823 119.823 118.032 1.791 RESID 196 (E): HA 4.111 4.111 4.034 0.077 RESID 196 (E): C 178.239 178.239 179.053 -0.814 RESID 196 (E): CA 58.518 58.518 58.888 -0.370 RESID 196 (E): CB 29.353 29.353 29.248 0.105 RESID 196 (E): H 8.159 8.159 8.671 -0.512 RESID 197 (T): N 112.638 112.638 116.365 -3.727 RESID 197 (T): HA 4.193 4.193 4.077 0.116 RESID 197 (T): C 175.843 175.843 176.572 -0.729 RESID 197 (T): CA 64.214 64.214 66.542 -2.328 RESID 197 (T): CB 69.353 69.353 68.845 0.508 RESID 197 (T): H 7.976 7.976 7.894 0.082 RESID 198 (R): N 120.624 120.624 119.947 0.677 RESID 198 (R): HA 4.492 4.492 4.128 0.364 RESID 198 (R): C 176.678 176.678 178.957 -2.279 RESID 198 (R): CA 56.393 56.393 59.262 -2.869 RESID 198 (R): CB 29.911 29.911 30.167 -0.256 RESID 198 (R): H 7.891 7.891 7.571 0.320 RESID 199 (H): N 118.587 118.587 116.736 1.851 RESID 199 (H): HA 4.540 4.540 4.623 -0.083 RESID 199 (H): C 175.801 175.801 176.936 -1.135 RESID 199 (H): CA 57.741 57.741 57.502 0.239 RESID 199 (H): CB 28.876 28.876 30.592 -1.716 RESID 199 (H): H 8.004 8.004 7.762 0.242 RESID 200 (S): N 115.289 115.289 116.079 -0.790 RESID 200 (S): HA 4.170 4.170 4.296 -0.126 RESID 200 (S): C 176.444 176.444 176.427 0.017 RESID 200 (S): CA 61.444 61.444 61.685 -0.241 RESID 200 (S): CB 62.952 62.952 63.220 -0.268 RESID 200 (S): H 8.501 8.501 7.942 0.559 RESID 201 (E): N 122.331 122.331 122.849 -0.518 RESID 201 (E): HA 4.174 4.174 4.049 0.125 RESID 201 (E): C 178.089 178.089 178.650 -0.561 RESID 201 (E): CA 58.783 58.783 59.773 -0.990 RESID 201 (E): CB 28.655 28.655 29.524 -0.869 RESID 201 (E): H 8.724 8.724 7.618 1.106 RESID 202 (I): N 119.106 119.106 119.822 -0.716 RESID 202 (I): HA 3.789 3.789 3.683 0.106 RESID 202 (I): C 177.324 177.324 178.092 -0.768 RESID 202 (I): CA 64.184 64.184 65.331 -1.147 RESID 202 (I): CB 37.524 37.524 37.747 -0.223 RESID 202 (I): H 7.975 7.975 7.623 0.352 RESID 203 (I): N 119.885 119.885 119.285 0.600 RESID 203 (I): HA 3.836 3.836 3.572 0.264 RESID 203 (I): C 178.007 178.007 178.018 -0.011 RESID 203 (I): CA 63.751 63.751 65.000 -1.249 RESID 203 (I): CB 37.353 37.353 36.756 0.597 RESID 203 (I): H 7.705 7.705 7.646 0.059 RESID 204 (K): N 119.918 119.918 120.753 -0.835 RESID 204 (K): HA 4.160 4.160 4.035 0.125 RESID 204 (K): C 179.452 179.452 179.293 0.159 RESID 204 (K): CA 59.072 59.072 59.768 -0.696 RESID 204 (K): CB 32.297 32.297 32.311 -0.014 RESID 204 (K): H 7.602 7.602 7.791 -0.189 RESID 205 (L): N 120.968 120.968 119.683 1.285 RESID 205 (L): HA 4.143 4.143 3.849 0.294 RESID 205 (L): C 178.426 178.426 179.206 -0.780 RESID 205 (L): CA 57.684 57.684 58.201 -0.517 RESID 205 (L): CB 41.765 41.765 41.743 0.022 RESID 205 (L): H 8.002 8.002 8.213 -0.211 RESID 206 (E): N 118.707 118.707 118.296 0.411 RESID 206 (E): HA 3.822 3.822 3.855 -0.033 RESID 206 (E): C 178.165 178.165 179.314 -1.149 RESID 206 (E): CA 60.003 60.003 59.640 0.363 RESID 206 (E): CB 28.634 28.634 29.184 -0.550 RESID 206 (E): H 8.499 8.499 8.598 -0.099 RESID 207 (N): N 116.838 116.838 117.669 -0.831 RESID 207 (N): HA 4.505 4.505 4.505 0.000 RESID 207 (N): C 177.590 177.590 178.019 -0.429 RESID 207 (N): CA 55.969 55.969 55.573 0.396 RESID 207 (N): CB 38.386 38.386 38.365 0.021 RESID 207 (N): H 8.361 8.361 8.435 -0.074 RESID 208 (S): N 116.901 116.901 116.143 0.758 RESID 208 (S): HA 4.383 4.383 4.324 0.059 RESID 208 (S): C 175.599 175.599 176.678 -1.079 RESID 208 (S): CA 62.212 62.212 61.591 0.621 RESID 208 (S): CB 63.469 63.469 63.165 0.304 RESID 208 (S): H 8.095 8.095 7.939 0.156 RESID 209 (I): N 120.945 120.945 123.012 -2.067 RESID 209 (I): HA 3.782 3.782 3.788 -0.006 RESID 209 (I): C 177.524 177.524 178.270 -0.746 RESID 209 (I): CA 64.398 64.398 64.538 -0.140 RESID 209 (I): CB 37.161 37.161 37.768 -0.607 RESID 209 (I): H 8.060 8.060 7.660 0.400 RESID 210 (R): N 120.846 120.846 118.831 2.015 RESID 210 (R): HA 3.996 3.996 4.313 -0.317 RESID 210 (R): C 178.482 178.482 178.836 -0.354 RESID 210 (R): CA 59.779 59.779 59.245 0.534 RESID 210 (R): CB 29.646 29.646 30.400 -0.754 RESID 210 (R): H 8.074 8.074 7.717 0.357 RESID 211 (E): N 118.024 118.024 120.592 -2.568 RESID 211 (E): HA 4.189 4.189 4.210 -0.021 RESID 211 (E): C 179.010 179.010 178.618 0.392 RESID 211 (E): CA 58.833 58.833 58.881 -0.048 RESID 211 (E): CB 28.961 28.961 30.002 -1.040 RESID 211 (E): H 8.035 8.035 8.029 0.006 RESID 212 (L): N 119.851 119.851 119.202 0.649 RESID 212 (L): HA 4.195 4.195 3.980 0.215 RESID 212 (L): C 177.894 177.894 178.668 -0.774 RESID 212 (L): CA 57.187 57.187 58.347 -1.160 RESID 212 (L): CB 41.907 41.907 41.681 0.226 RESID 212 (L): H 8.082 8.082 8.516 -0.434 RESID 213 (H): N 117.539 117.539 118.570 -1.031 RESID 213 (H): HA 4.072 4.072 4.048 0.024 RESID 213 (H): C 176.235 176.235 177.462 -1.227 RESID 213 (H): CA 60.076 60.076 59.650 0.426 RESID 213 (H): CB 28.658 28.658 29.887 -1.229 RESID 213 (H): H 8.393 8.393 7.808 0.585 RESID 214 (D): N 119.438 119.438 119.649 -0.211 RESID 214 (D): HA 4.318 4.318 4.045 0.273 RESID 214 (D): C 177.999 177.999 178.586 -0.587 RESID 214 (D): CA 57.348 57.348 56.726 0.622 RESID 214 (D): CB 39.758 39.758 40.760 -1.002 RESID 214 (D): H 8.506 8.506 7.524 0.982 RESID 215 (M): N 119.774 119.774 120.725 -0.951 RESID 215 (M): HA 4.229 4.229 3.982 0.247 RESID 215 (M): C 178.255 178.255 177.529 0.726 RESID 215 (M): CA 58.675 58.675 58.684 -0.009 RESID 215 (M): CB 32.770 32.770 32.236 0.534 RESID 215 (M): H 8.097 8.097 8.441 -0.344 RESID 216 (F): N 118.344 118.344 119.666 -1.322 RESID 216 (F): HA 4.246 4.246 3.996 0.250 RESID 216 (F): C 177.330 177.330 177.299 0.031 RESID 216 (F): CA 61.052 61.052 61.996 -0.944 RESID 216 (F): CB 38.761 38.761 38.930 -0.169 RESID 216 (F): H 8.257 8.257 8.472 -0.215 RESID 217 (M): N 117.467 117.467 115.046 2.421 RESID 217 (M): HA 4.229 4.229 4.274 -0.045 RESID 217 (M): C 178.469 178.469 177.861 0.608 RESID 217 (M): CA 57.564 57.564 57.853 -0.289 RESID 217 (M): CB 30.952 30.952 31.757 -0.805 RESID 217 (M): H 8.094 8.094 8.302 -0.208 RESID 218 (D): N 119.458 119.458 121.746 -2.288 RESID 218 (D): HA 4.508 4.508 4.439 0.069 RESID 218 (D): C 178.501 178.501 179.090 -0.589 RESID 218 (D): CA 56.393 56.393 57.017 -0.624 RESID 218 (D): CB 40.027 40.027 41.243 -1.216 RESID 218 (D): H 8.007 8.007 8.034 -0.027 RESID 219 (M): N 119.113 119.113 119.131 -0.018 RESID 219 (M): HA 4.185 4.185 4.109 0.076 RESID 219 (M): C 177.469 177.469 177.841 -0.372 RESID 219 (M): CA 57.982 57.982 58.316 -0.334 RESID 219 (M): CB 32.437 32.437 32.503 -0.066 RESID 219 (M): H 8.013 8.013 8.467 -0.454 RESID 220 (A): N 121.361 121.361 121.933 -0.572 RESID 220 (A): HA 3.911 3.911 3.974 -0.063 RESID 220 (A): C 179.099 179.099 179.300 -0.201 RESID 220 (A): CA 55.165 55.165 54.768 0.397 RESID 220 (A): CB 18.042 18.042 17.953 0.089 RESID 220 (A): H 8.349 8.349 7.615 0.734 RESID 221 (M): N 114.957 114.957 118.081 -3.124 RESID 221 (M): HA 4.245 4.245 4.056 0.189 RESID 221 (M): C 178.381 178.381 178.485 -0.104 RESID 221 (M): CA 57.652 57.652 59.093 -1.441 RESID 221 (M): CB 32.256 32.256 32.651 -0.395 RESID 221 (M): H 7.872 7.872 7.940 -0.068 RESID 222 (L): N 120.635 120.635 118.858 1.777 RESID 222 (L): HA 4.198 4.198 4.173 0.025 RESID 222 (L): C 178.808 178.808 179.065 -0.257 RESID 222 (L): CA 57.339 57.339 57.676 -0.337 RESID 222 (L): CB 42.080 42.080 40.778 1.302 RESID 222 (L): H 7.777 7.777 7.758 0.019 RESID 223 (V): N 116.988 116.988 118.421 -1.433 RESID 223 (V): HA 3.782 3.782 3.458 0.324 RESID 223 (V): C 177.088 177.088 178.028 -0.940 RESID 223 (V): CA 64.764 64.764 66.957 -2.192 RESID 223 (V): CB 31.934 31.934 31.587 0.347 RESID 223 (V): H 7.858 7.858 7.996 -0.138 RESID 224 (E): N 118.582 118.582 118.934 -0.352 RESID 224 (E): HA 4.133 4.133 4.191 -0.058 RESID 224 (E): C 177.274 177.274 178.690 -1.416 RESID 224 (E): CA 57.739 57.739 58.851 -1.112 RESID 224 (E): CB 28.961 28.961 29.796 -0.835 RESID 224 (E): H 8.081 8.081 7.703 0.378 RESID 225 (S): N 113.004 113.004 115.723 -2.719 RESID 225 (S): HA 4.498 4.498 4.307 0.191 RESID 225 (S): C 174.990 174.990 176.090 -1.100 RESID 225 (S): CA 59.224 59.224 60.939 -1.715 RESID 225 (S): CB 63.845 63.845 62.705 1.140 RESID 225 (S): H 7.871 7.871 7.909 -0.038 RESID 226 (Q): N 121.028 121.028 123.291 -2.263 RESID 226 (Q): HA 4.487 4.487 4.269 0.217 RESID 226 (Q): C 176.567 176.567 177.638 -1.071 RESID 226 (Q): CA 55.489 55.489 56.589 -1.100 RESID 226 (Q): CB 28.198 28.198 28.182 0.016 RESID 226 (Q): H 8.023 8.023 8.011 0.012 RESID 227 (G): N 108.578 108.578 108.716 -0.138 RESID 227 (G): C 175.181 175.181 175.785 -0.604 RESID 227 (G): CA 47.163 47.163 46.626 0.537 RESID 227 (G): H 8.227 8.227 8.691 -0.464 RESID 228 (E): N 120.335 120.335 120.677 -0.342 RESID 228 (E): HA 4.240 4.240 4.004 0.236 RESID 228 (E): C 178.110 178.110 178.718 -0.608 RESID 228 (E): CA 58.371 58.371 58.794 -0.423 RESID 228 (E): CB 29.022 29.022 29.508 -0.486 RESID 228 (E): H 8.439 8.439 7.669 0.770 RESID 229 (M): N 118.999 118.999 118.536 0.463 RESID 229 (M): HA 4.264 4.264 4.356 -0.092 RESID 229 (M): C 177.966 177.966 178.578 -0.612 RESID 229 (M): CA 57.836 57.836 56.865 0.971 RESID 229 (M): CB 32.542 32.542 32.855 -0.313 RESID 229 (M): H 8.063 8.063 7.277 0.786 RESID 230 (I): N 118.926 118.926 120.982 -2.056 RESID 230 (I): HA 3.724 3.724 3.587 0.137 RESID 230 (I): C 177.199 177.199 177.413 -0.214 RESID 230 (I): CA 64.318 64.318 64.715 -0.397 RESID 230 (I): CB 36.634 36.634 37.710 -1.076 RESID 230 (I): H 8.094 8.094 8.664 -0.570 RESID 231 (D): N 120.142 120.142 120.183 -0.041 RESID 231 (D): HA 4.402 4.402 4.382 0.020 RESID 231 (D): C 178.376 178.376 178.820 -0.444 RESID 231 (D): CA 57.251 57.251 57.222 0.029 RESID 231 (D): CB 40.576 40.576 40.643 -0.067 RESID 231 (D): H 8.017 8.017 7.791 0.226 RESID 232 (R): N 118.772 118.772 118.827 -0.055 RESID 232 (R): HA 4.182 4.182 4.078 0.104 RESID 232 (R): C 179.319 179.319 178.948 0.371 RESID 232 (R): CA 58.325 58.325 58.349 -0.024 RESID 232 (R): CB 29.957 29.957 29.236 0.721 RESID 232 (R): H 7.867 7.867 8.093 -0.226 RESID 233 (I): N 121.049 121.049 118.326 2.723 RESID 233 (I): HA 3.782 3.782 3.819 -0.037 RESID 233 (I): C 177.345 177.345 176.988 0.357 RESID 233 (I): CA 65.316 65.316 64.100 1.216 RESID 233 (I): CB 36.915 36.915 37.442 -0.527 RESID 233 (I): H 8.350 8.350 7.409 0.941 RESID 234 (E): N 119.447 119.447 119.979 -0.532 RESID 234 (E): HA 3.838 3.838 3.994 -0.156 RESID 234 (E): C 177.650 177.650 178.813 -1.163 RESID 234 (E): CA 59.954 59.954 59.367 0.587 RESID 234 (E): CB 28.443 28.443 29.770 -1.327 RESID 234 (E): H 8.631 8.631 8.274 0.357 RESID 235 (Y): N 118.498 118.498 120.434 -1.936 RESID 235 (Y): HA 4.268 4.268 4.172 0.096 RESID 235 (Y): C 177.696 177.696 177.598 0.098 RESID 235 (Y): CA 60.773 60.773 60.934 -0.161 RESID 235 (Y): CB 38.560 38.560 38.416 0.144 RESID 235 (Y): H 8.256 8.256 7.892 0.364 RESID 236 (N): N 117.951 117.951 118.319 -0.368 RESID 236 (N): HA 4.470 4.470 4.489 -0.019 RESID 236 (N): C 177.240 177.240 176.851 0.389 RESID 236 (N): CA 56.520 56.520 55.970 0.550 RESID 236 (N): CB 39.307 39.307 37.569 1.738 RESID 236 (N): H 8.006 8.006 7.809 0.197 RESID 237 (V): N 120.125 120.125 121.393 -1.268 RESID 237 (V): HA 3.644 3.644 3.685 -0.041 RESID 237 (V): C 177.249 177.249 177.730 -0.481 RESID 237 (V): CA 66.947 66.947 66.137 0.810 RESID 237 (V): CB 31.552 31.552 31.282 0.270 RESID 237 (V): H 8.610 8.610 8.183 0.427 RESID 238 (E): N 118.970 118.970 118.630 0.340 RESID 238 (E): HA 3.847 3.847 3.734 0.113 RESID 238 (E): C 178.608 178.608 179.035 -0.427 RESID 238 (E): CA 59.901 59.901 59.668 0.233 RESID 238 (E): CB 28.611 28.611 28.813 -0.202 RESID 238 (E): H 8.418 8.418 7.745 0.673 RESID 239 (H): N 115.486 115.486 118.213 -2.727 RESID 239 (H): HA 4.426 4.426 4.233 0.193 RESID 239 (H): C 176.835 176.835 177.239 -0.404 RESID 239 (H): CA 58.269 58.269 59.648 -1.379 RESID 239 (H): CB 28.448 28.448 29.713 -1.265 RESID 239 (H): H 7.990 7.990 7.635 0.355 RESID 240 (A): N 123.105 123.105 121.505 1.600 RESID 240 (A): HA 4.162 4.162 4.034 0.128 RESID 240 (A): C 178.613 178.613 179.901 -1.288 RESID 240 (A): CA 55.386 55.386 55.161 0.225 RESID 240 (A): CB 18.592 18.592 18.160 0.432 RESID 240 (A): H 8.147 8.147 7.841 0.306 RESID 241 (V): N 117.142 117.142 118.120 -0.978 RESID 241 (V): HA 3.505 3.505 3.571 -0.066 RESID 241 (V): C 177.530 177.530 178.150 -0.620 RESID 241 (V): CA 66.823 66.823 66.885 -0.062 RESID 241 (V): CB 31.286 31.286 31.115 0.171 RESID 241 (V): H 8.273 8.273 7.800 0.473 RESID 242 (D): N 118.787 118.787 119.979 -1.192 RESID 242 (D): HA 4.334 4.334 4.342 -0.008 RESID 242 (D): C 178.056 178.056 178.269 -0.213 RESID 242 (D): CA 57.492 57.492 57.317 0.175 RESID 242 (D): CB 40.844 40.844 40.816 0.029 RESID 242 (D): H 7.979 7.979 7.929 0.050 RESID 243 (Y): N 118.780 118.780 120.934 -2.154 RESID 243 (Y): HA 4.053 4.053 4.097 -0.044 RESID 243 (Y): C 178.107 178.107 178.211 -0.104 RESID 243 (Y): CA 61.771 61.771 61.587 0.184 RESID 243 (Y): CB 38.716 38.716 38.640 0.076 RESID 243 (Y): H 7.899 7.899 8.061 -0.162 RESID 244 (V): N 118.576 118.576 117.962 0.614 RESID 244 (V): HA 3.515 3.515 3.464 0.051 RESID 244 (V): C 177.290 177.290 177.985 -0.695 RESID 244 (V): CA 66.748 66.748 66.811 -0.063 RESID 244 (V): CB 31.458 31.458 30.913 0.545 RESID 244 (V): H 8.168 8.168 8.345 -0.177 RESID 245 (E): N 118.259 118.259 118.446 -0.187 RESID 245 (E): HA 3.859 3.859 3.823 0.036 RESID 245 (E): C 178.882 178.882 178.413 0.469 RESID 245 (E): CA 59.836 59.836 59.455 0.381 RESID 245 (E): CB 28.159 28.159 29.367 -1.208 RESID 245 (E): H 8.660 8.660 8.177 0.483 RESID 246 (R): N 118.067 118.067 117.310 0.757 RESID 246 (R): HA 4.025 4.025 4.106 -0.081 RESID 246 (R): C 177.943 177.943 177.567 0.376 RESID 246 (R): CA 58.811 58.811 58.179 0.632 RESID 246 (R): CB 30.026 30.026 30.305 -0.280 RESID 246 (R): H 7.939 7.939 7.963 -0.024 RESID 247 (A): N 121.118 121.118 122.363 -1.245 RESID 247 (A): HA 4.130 4.130 4.234 -0.104 RESID 247 (A): C 179.284 179.284 179.411 -0.127 RESID 247 (A): CA 54.422 54.422 53.738 0.684 RESID 247 (A): CB 18.630 18.630 18.682 -0.052 RESID 247 (A): H 7.864 7.864 7.884 -0.020 RESID 248 (V): HA 4.133 4.133 3.684 0.449 RESID 248 (V): C 176.226 176.226 177.016 -0.790 RESID 248 (V): CA 62.809 62.809 65.499 -2.690 RESID 248 (V): CB 32.530 32.530 31.291 1.240 RESID 248 (V): H 7.795 7.795 8.805 -1.010 RESID 249 (S): N 115.834 115.834 114.596 1.238 RESID 249 (S): HA 4.388 4.388 4.019 0.369 RESID 249 (S): C 174.487 174.487 176.764 -2.277 RESID 249 (S): CA 59.228 59.228 62.264 -3.036 RESID 249 (S): CB 63.749 63.749 62.422 1.327 RESID 249 (S): H 7.763 7.763 8.356 -0.593 RESID 250 (D): N 121.506 121.506 120.765 0.741 RESID 250 (D): HA 4.386 4.386 4.513 -0.127 RESID 250 (D): C 177.084 177.084 178.018 -0.934 RESID 250 (D): CA 54.533 54.533 56.911 -2.378 RESID 250 (D): CB 41.098 41.098 41.202 -0.104 RESID 250 (D): H 8.323 8.323 8.454 -0.131 RESID 251 (T): N 114.645 114.645 110.710 3.935 RESID 251 (T): HA 4.194 4.194 4.196 -0.002 RESID 251 (T): C 175.317 175.317 176.145 -0.828 RESID 251 (T): CA 63.430 63.430 63.647 -0.217 RESID 251 (T): CB 69.285 69.285 69.525 -0.240 RESID 251 (T): H 8.037 8.037 7.671 0.366 RESID 252 (K): N 121.703 121.703 121.624 0.079 RESID 252 (K): HA 4.192 4.192 4.050 0.142 RESID 252 (K): C 177.074 177.074 177.551 -0.477 RESID 252 (K): CA 57.401 57.401 58.370 -0.969 RESID 252 (K): CB 32.143 32.143 32.822 -0.679 RESID 252 (K): H 8.234 8.234 8.235 -0.001 RESID 253 (K): N 119.499 119.499 116.120 3.379 RESID 253 (K): HA 4.213 4.213 3.864 0.349 RESID 253 (K): C 176.337 176.337 175.099 1.238 RESID 253 (K): CA 57.015 57.015 57.511 -0.496 RESID 253 (K): CB 32.840 32.840 31.696 1.144 RESID 253 (K): H 7.880 7.880 7.872 0.008 RESID 254 (A): N 123.231 123.231 118.989 4.242 RESID 254 (A): HA 4.285 4.285 4.077 0.208 RESID 254 (A): C 177.856 177.856 175.696 2.160 RESID 254 (A): CA 52.979 52.979 52.681 0.298 RESID 254 (A): CB 19.004 19.004 18.505 0.499 RESID 254 (A): H 8.020 8.020 8.037 -0.017 RESID 255 (V): N 117.933 117.933 120.734 -2.801 RESID 255 (V): HA 4.008 4.008 4.255 -0.247 RESID 255 (V): C 176.379 176.379 174.539 1.840 RESID 255 (V): CA 62.951 62.951 62.129 0.822 RESID 255 (V): CB 32.572 32.572 32.826 -0.254 RESID 255 (V): H 7.882 7.882 8.040 -0.158 RESID 256 (K): N 122.825 122.825 123.305 -0.480 RESID 256 (K): HA 4.188 4.188 4.096 0.092 RESID 256 (K): C 176.537 176.537 175.309 1.228 RESID 256 (K): CA 57.037 57.037 56.324 0.713 RESID 256 (K): CB 32.665 32.665 32.840 -0.175 RESID 256 (K): H 8.109 8.109 8.021 0.088 RESID 257 (Y): N 119.393 119.393 121.059 -1.666 RESID 257 (Y): HA 4.529 4.529 4.276 0.253 RESID 257 (Y): C 175.850 175.850 175.342 0.508 RESID 257 (Y): CA 58.124 58.124 58.405 -0.281 RESID 257 (Y): CB 38.603 38.603 39.039 -0.436 RESID 257 (Y): H 7.921 7.921 8.437 -0.516 RESID 258 (Q): N 120.883 120.883 117.859 3.024 RESID 258 (Q): HA 4.276 4.276 4.636 -0.360 RESID 258 (Q): C 176.209 176.209 175.061 1.148 RESID 258 (Q): CA 56.411 56.411 54.752 1.659 RESID 258 (Q): CB 29.223 29.223 31.220 -1.997 RESID 258 (Q): H 8.122 8.122 8.340 -0.218 RESID 259 (S): N 116.610 116.610 116.813 -0.203 RESID 259 (S): HA 4.401 4.401 4.691 -0.290 RESID 259 (S): C 175.485 175.485 175.580 -0.095 RESID 259 (S): CA 58.908 58.908 58.321 0.587 RESID 259 (S): CB 63.212 63.212 64.391 -1.179 RESID 259 (S): H 8.243 8.243 8.540 -0.297 RESID 260 (K): N 123.792 123.792 123.249 0.543 RESID 260 (K): HA 4.155 4.155 4.128 0.027 RESID 260 (K): C 177.812 177.812 178.367 -0.555 RESID 260 (K): CA 58.295 58.295 58.928 -0.633 RESID 260 (K): CB 31.823 31.823 31.644 0.179 RESID 260 (K): H 8.459 8.459 8.644 -0.185 RESID 261 (A): N 122.222 122.222 120.352 1.870 RESID 261 (A): HA 4.190 4.190 4.109 0.081 RESID 261 (A): C 179.093 179.093 179.727 -0.634 RESID 261 (A): CA 54.348 54.348 54.596 -0.248 RESID 261 (A): CB 18.713 18.713 18.104 0.609 RESID 261 (A): H 8.127 8.127 8.458 -0.331 RESID 262 (R): N 119.361 119.361 118.325 1.036 RESID 262 (R): HA 4.044 4.044 3.999 0.045 RESID 262 (R): C 177.637 177.637 178.904 -1.267 RESID 262 (R): CA 58.982 58.982 59.344 -0.362 RESID 262 (R): CB 29.255 29.255 30.221 -0.966 RESID 262 (R): H 7.981 7.981 8.060 -0.079 RESID 263 (R): N 118.635 118.635 119.027 -0.392 RESID 263 (R): HA 3.881 3.881 4.131 -0.250 RESID 263 (R): C 177.705 177.705 178.651 -0.946 RESID 263 (R): CA 59.421 59.421 58.710 0.711 RESID 263 (R): CB 29.195 29.195 29.834 -0.639 RESID 263 (R): H 8.134 8.134 7.795 0.339 RESID 264 (K): N 118.667 118.667 119.292 -0.625 RESID 264 (K): HA 3.953 3.953 4.149 -0.196 RESID 264 (K): C 177.731 177.731 178.797 -1.066 RESID 264 (K): CA 59.864 59.864 57.908 1.956 RESID 264 (K): CB 32.175 32.175 32.125 0.050 RESID 264 (K): H 7.935 7.935 8.329 -0.394 RESID 265 (K): N 117.648 117.648 120.038 -2.390 RESID 265 (K): HA 3.873 3.873 4.013 -0.140 RESID 265 (K): C 178.066 178.066 178.568 -0.502 RESID 265 (K): CA 60.158 60.158 59.512 0.646 RESID 265 (K): CB 32.371 32.371 32.082 0.289 RESID 265 (K): H 7.796 7.796 7.493 0.303 RESID 266 (I): N 117.163 117.163 118.799 -1.636 RESID 266 (I): HA 3.583 3.583 3.751 -0.168 RESID 266 (I): C 177.318 177.318 177.675 -0.357 RESID 266 (I): CA 65.301 65.301 64.372 0.929 RESID 266 (I): CB 36.677 36.677 37.927 -1.250 RESID 266 (I): H 8.130 8.130 7.587 0.543 RESID 267 (M): N 118.117 118.117 114.921 3.196 RESID 267 (M): HA 4.017 4.017 4.321 -0.304 RESID 267 (M): C 178.209 178.209 177.193 1.016 RESID 267 (M): CA 59.376 59.376 57.700 1.676 RESID 267 (M): CB 31.688 31.688 33.231 -1.543 RESID 267 (M): H 8.254 8.254 7.665 0.589 RESID 268 (I): N 119.181 119.181 118.099 1.082 RESID 268 (I): HA 3.564 3.564 3.911 -0.347 RESID 268 (I): C 177.990 177.990 177.679 0.311 RESID 268 (I): CA 66.043 66.043 63.830 2.213 RESID 268 (I): CB 37.361 37.361 38.883 -1.522 RESID 268 (I): H 8.283 8.283 7.750 0.533 RESID 269 (I): N 120.276 120.276 120.304 -0.028 RESID 269 (I): HA 3.547 3.547 3.841 -0.294 RESID 269 (I): C 177.703 177.703 178.147 -0.444 RESID 269 (I): CA 66.263 66.263 63.892 2.371 RESID 269 (I): CB 37.391 37.391 36.356 1.035 RESID 269 (I): H 8.194 8.194 8.524 -0.330 RESID 270 (I): N 118.447 118.447 119.526 -1.079 RESID 270 (I): HA 3.518 3.518 3.707 -0.189 RESID 270 (I): C 177.667 177.667 178.357 -0.690 RESID 270 (I): CA 66.082 66.082 64.469 1.613 RESID 270 (I): CB 37.342 37.342 37.079 0.263 RESID 270 (I): H 8.563 8.563 7.952 0.611 RESID 271 (C): N 116.817 116.817 120.198 -3.381 RESID 271 (C): HA 3.974 3.974 4.269 -0.295 RESID 271 (C): C 176.414 176.414 176.814 -0.400 RESID 271 (C): CA 64.957 64.957 62.190 2.768 RESID 271 (C): CB 26.969 26.969 27.014 -0.045 RESID 271 (C): H 8.247 8.247 7.499 0.748 RESID 272 (C): N 116.793 116.793 120.778 -3.985 RESID 272 (C): HA 3.992 3.992 4.030 -0.038 RESID 272 (C): C 176.377 176.377 177.148 -0.771 RESID 272 (C): CA 64.853 64.853 64.490 0.363 RESID 272 (C): CB 26.896 26.896 27.327 -0.431 RESID 272 (C): H 8.268 8.268 8.067 0.201 RESID 273 (V): N 119.529 119.529 119.378 0.151 RESID 273 (V): HA 3.508 3.508 3.640 -0.132 RESID 273 (V): C 177.196 177.196 177.375 -0.179 RESID 273 (V): CA 66.849 66.849 66.513 0.336 RESID 273 (V): CB 31.230 31.230 31.884 -0.655 RESID 273 (V): H 8.281 8.281 8.305 -0.024 RESID 274 (I): N 118.463 118.463 119.643 -1.180 RESID 274 (I): HA 3.539 3.539 3.737 -0.198 RESID 274 (I): C 177.642 177.642 177.678 -0.036 RESID 274 (I): CA 65.645 65.645 64.635 1.010 RESID 274 (I): CB 36.918 36.918 38.158 -1.240 RESID 274 (I): H 8.187 8.187 7.695 0.492 RESID 275 (L): N 118.477 118.477 120.569 -2.092 RESID 275 (L): HA 3.965 3.965 3.883 0.082 RESID 275 (L): C 178.758 178.758 179.211 -0.453 RESID 275 (L): CA 58.358 58.358 58.606 -0.248 RESID 275 (L): CB 41.568 41.568 40.999 0.569 RESID 275 (L): H 8.348 8.348 8.705 -0.357 RESID 276 (G): N 106.439 106.439 105.075 1.364 RESID 276 (G): C 174.680 174.680 176.499 -1.819 RESID 276 (G): CA 47.573 47.573 46.927 0.646 RESID 276 (G): H 8.625 8.625 7.807 0.818 RESID 277 (I): N 121.388 121.388 122.633 -1.245 RESID 277 (I): HA 3.635 3.635 3.967 -0.332 RESID 277 (I): C 178.896 178.896 177.704 1.192 RESID 277 (I): CA 65.852 65.852 62.955 2.897 RESID 277 (I): CB 37.514 37.514 37.696 -0.182 RESID 277 (I): H 8.432 8.432 8.022 0.410 RESID 278 (I): N 122.150 122.150 121.583 0.567 RESID 278 (I): HA 3.583 3.583 3.676 -0.093 RESID 278 (I): C 179.111 179.111 178.793 0.318 RESID 278 (I): CA 66.047 66.047 65.151 0.896 RESID 278 (I): CB 37.667 37.667 36.642 1.025 RESID 278 (I): H 8.409 8.409 8.379 0.030 RESID 279 (I): N 121.749 121.749 119.584 2.165 RESID 279 (I): HA 3.571 3.571 3.627 -0.056 RESID 279 (I): C 177.834 177.834 178.185 -0.351 RESID 279 (I): CA 66.021 66.021 65.658 0.363 RESID 279 (I): CB 37.514 37.514 37.665 -0.151 RESID 279 (I): H 8.880 8.880 7.417 1.463 RESID 280 (A): N 121.381 121.381 119.688 1.693 RESID 280 (A): HA 3.922 3.922 4.005 -0.083 RESID 280 (A): C 179.122 179.122 179.075 0.047 RESID 280 (A): CA 55.524 55.524 54.886 0.638 RESID 280 (A): CB 18.533 18.533 18.106 0.427 RESID 280 (A): H 8.828 8.828 7.922 0.906 RESID 281 (S): N 110.877 110.877 114.580 -3.703 RESID 281 (S): HA 4.189 4.189 4.189 -0.000 RESID 281 (S): C 175.311 175.311 177.077 -1.766 RESID 281 (S): CA 61.913 61.913 61.665 0.248 RESID 281 (S): CB 63.680 63.680 62.938 0.742 RESID 281 (S): H 8.223 8.223 7.920 0.303 RESID 282 (T): N 114.883 114.883 116.712 -1.829 RESID 282 (T): HA 4.222 4.222 3.828 0.394 RESID 282 (T): C 176.463 176.463 176.595 -0.132 RESID 282 (T): CA 64.916 64.916 65.680 -0.764 RESID 282 (T): CB 69.227 69.227 68.475 0.752 RESID 282 (T): H 7.854 7.854 7.842 0.012 RESID 283 (I): N 119.990 119.990 118.655 1.335 RESID 283 (I): HA 4.060 4.060 4.094 -0.034 RESID 283 (I): C 176.934 176.934 177.301 -0.367 RESID 283 (I): CA 63.229 63.229 61.790 1.439 RESID 283 (I): CB 37.993 37.993 37.673 0.320 RESID 283 (I): H 8.222 8.222 7.596 0.626 RESID 284 (G): N 106.405 106.405 107.647 -1.242 RESID 284 (G): C 174.100 174.100 175.480 -1.380 RESID 284 (G): CA 46.073 46.073 45.448 0.625 RESID 284 (G): H 8.116 8.116 7.877 0.239 RESID 285 (G): N 106.212 106.212 109.285 -3.073 RESID 285 (G): C 175.550 175.550 175.364 0.186 RESID 285 (G): CA 46.052 46.052 45.027 1.025 RESID 285 (G): H 7.845 7.845 7.823 0.022 RESID 286 (I): N 117.370 117.370 118.837 -1.467 RESID 286 (I): HA 3.849 3.849 3.971 -0.122 RESID 286 (I): C 175.376 175.376 177.339 -1.963 RESID 286 (I): CA 63.071 63.071 63.664 -0.593 RESID 286 (I): CB 38.006 38.006 38.270 -0.265 RESID 286 (I): H 7.720 7.720 7.929 -0.209 RESID 287 (F): N 117.041 117.041 118.866 -1.825 RESID 287 (F): HA 4.708 4.708 4.514 0.194 RESID 287 (F): C 175.096 175.096 176.731 -1.635 RESID 287 (F): CA 57.297 57.297 58.390 -1.093 RESID 287 (F): CB 39.358 39.358 38.585 0.773 RESID 287 (F): H 8.079 8.079 8.518 -0.439 N HA C CA CB H RESID 182 (H): ----- 0.218 -0.438 -0.455 -1.218 ----- RESID 183 (M): 1.764 0.339 0.821 -0.802 1.337 0.177 RESID 184 (D): 3.988 -0.111 0.668 0.672 -1.157 0.036 RESID 185 (S): -5.661 0.010 0.991 0.448 1.817 -0.341 RESID 186 (S): 3.313 0.248 1.274 0.114 0.658 0.386 RESID 187 (I): -1.638 -0.169 0.381 1.363 1.946 -0.000 RESID 188 (S): 0.394 0.262 0.511 0.291 1.706 -0.269 RESID 189 (K): -0.177 0.200 0.036 -1.190 0.124 0.369 RESID 190 (Q): 2.245 0.071 -0.654 -0.327 0.463 -0.259 RESID 191 (A): 0.372 -0.021 -0.140 0.322 0.177 0.309 RESID 192 (L): -1.600 0.087 0.074 0.507 0.125 -0.428 RESID 193 (S): -2.048 0.245 -0.313 -1.763 0.708 -0.106 RESID 194 (E): 0.069 0.179 -0.976 -0.897 -0.165 0.330 RESID 195 (I): -1.426 0.207 -0.675 -1.650 -0.209 0.725 RESID 196 (E): 1.791 0.077 -0.814 -0.370 0.105 -0.512 RESID 197 (T): -3.727 0.116 -0.729 -2.328 0.508 0.082 RESID 198 (R): 0.677 0.364 -2.279 -2.869 -0.256 0.320 RESID 199 (H): 1.851 -0.083 -1.135 0.239 -1.716 0.242 RESID 200 (S): -0.790 -0.126 0.017 -0.241 -0.268 0.559 RESID 201 (E): -0.518 0.125 -0.561 -0.990 -0.869 1.106 RESID 202 (I): -0.716 0.106 -0.768 -1.147 -0.223 0.352 RESID 203 (I): 0.600 0.264 -0.011 -1.249 0.597 0.059 RESID 204 (K): -0.835 0.125 0.159 -0.696 -0.014 -0.189 RESID 205 (L): 1.285 0.294 -0.780 -0.517 0.022 -0.211 RESID 206 (E): 0.411 -0.033 -1.149 0.363 -0.550 -0.099 RESID 207 (N): -0.831 0.000 -0.429 0.396 0.021 -0.074 RESID 208 (S): 0.758 0.059 -1.079 0.621 0.304 0.156 RESID 209 (I): -2.067 -0.006 -0.746 -0.140 -0.607 0.400 RESID 210 (R): 2.015 -0.317 -0.354 0.534 -0.754 0.357 RESID 211 (E): -2.568 -0.021 0.392 -0.048 -1.040 0.006 RESID 212 (L): 0.649 0.215 -0.774 -1.160 0.226 -0.434 RESID 213 (H): -1.031 0.024 -1.227 0.426 -1.229 0.585 RESID 214 (D): -0.211 0.273 -0.587 0.622 -1.002 0.982 RESID 215 (M): -0.951 0.247 0.726 -0.009 0.534 -0.344 RESID 216 (F): -1.322 0.250 0.031 -0.944 -0.169 -0.215 RESID 217 (M): 2.421 -0.045 0.608 -0.289 -0.805 -0.208 RESID 218 (D): -2.288 0.069 -0.589 -0.624 -1.216 -0.027 RESID 219 (M): -0.018 0.076 -0.372 -0.334 -0.066 -0.454 RESID 220 (A): -0.572 -0.063 -0.201 0.397 0.089 0.734 RESID 221 (M): -3.124 0.189 -0.104 -1.441 -0.395 -0.068 RESID 222 (L): 1.777 0.025 -0.257 -0.337 1.302 0.019 RESID 223 (V): -1.433 0.324 -0.940 -2.192 0.347 -0.138 RESID 224 (E): -0.352 -0.058 -1.416 -1.112 -0.835 0.378 RESID 225 (S): -2.719 0.191 -1.100 -1.715 1.140 -0.038 RESID 226 (Q): -2.263 0.217 -1.071 -1.100 0.016 0.012 RESID 227 (G): -0.138 ----- -0.604 0.537 ----- -0.464 RESID 228 (E): -0.342 0.236 -0.608 -0.423 -0.486 0.770 RESID 229 (M): 0.463 -0.092 -0.612 0.971 -0.313 0.786 RESID 230 (I): -2.056 0.137 -0.214 -0.397 -1.076 -0.570 RESID 231 (D): -0.041 0.020 -0.444 0.029 -0.067 0.226 RESID 232 (R): -0.055 0.104 0.371 -0.024 0.721 -0.226 RESID 233 (I): 2.723 -0.037 0.357 1.216 -0.527 0.941 RESID 234 (E): -0.532 -0.156 -1.163 0.587 -1.327 0.357 RESID 235 (Y): -1.936 0.096 0.098 -0.161 0.144 0.364 RESID 236 (N): -0.368 -0.019 0.389 0.550 1.738 0.197 RESID 237 (V): -1.268 -0.041 -0.481 0.810 0.270 0.427 RESID 238 (E): 0.340 0.113 -0.427 0.233 -0.202 0.673 RESID 239 (H): -2.727 0.193 -0.404 -1.379 -1.265 0.355 RESID 240 (A): 1.600 0.128 -1.288 0.225 0.432 0.306 RESID 241 (V): -0.978 -0.066 -0.620 -0.062 0.171 0.473 RESID 242 (D): -1.192 -0.008 -0.213 0.175 0.029 0.050 RESID 243 (Y): -2.154 -0.044 -0.104 0.184 0.076 -0.162 RESID 244 (V): 0.614 0.051 -0.695 -0.063 0.545 -0.177 RESID 245 (E): -0.187 0.036 0.469 0.381 -1.208 0.483 RESID 246 (R): 0.757 -0.081 0.376 0.632 -0.280 -0.024 RESID 247 (A): -1.245 -0.104 -0.127 0.684 -0.052 -0.020 RESID 248 (V): ----- 0.449 -0.790 -2.690 1.240 -1.010 RESID 249 (S): 1.238 0.369 -2.277 -3.036 1.327 -0.593 RESID 250 (D): 0.741 -0.127 -0.934 -2.378 -0.104 -0.131 RESID 251 (T): 3.935 -0.002 -0.828 -0.217 -0.240 0.366 RESID 252 (K): 0.079 0.142 -0.477 -0.969 -0.679 -0.001 RESID 253 (K): 3.379 0.349 1.238 -0.496 1.144 0.008 RESID 254 (A): 4.242 0.208 2.160 0.298 0.499 -0.017 RESID 255 (V): -2.801 -0.247 1.840 0.822 -0.254 -0.158 RESID 256 (K): -0.480 0.092 1.228 0.713 -0.175 0.088 RESID 257 (Y): -1.666 0.253 0.508 -0.281 -0.436 -0.516 RESID 258 (Q): 3.024 -0.360 1.148 1.659 -1.997 -0.218 RESID 259 (S): -0.203 -0.290 -0.095 0.587 -1.179 -0.297 RESID 260 (K): 0.543 0.027 -0.555 -0.633 0.179 -0.185 RESID 261 (A): 1.870 0.081 -0.634 -0.248 0.609 -0.331 RESID 262 (R): 1.036 0.045 -1.267 -0.362 -0.966 -0.079 RESID 263 (R): -0.392 -0.250 -0.946 0.711 -0.639 0.339 RESID 264 (K): -0.625 -0.196 -1.066 1.956 0.050 -0.394 RESID 265 (K): -2.390 -0.140 -0.502 0.646 0.289 0.303 RESID 266 (I): -1.636 -0.168 -0.357 0.929 -1.250 0.543 RESID 267 (M): 3.196 -0.304 1.016 1.676 -1.543 0.589 RESID 268 (I): 1.082 -0.347 0.311 2.213 -1.522 0.533 RESID 269 (I): -0.028 -0.294 -0.444 2.371 1.035 -0.330 RESID 270 (I): -1.079 -0.189 -0.690 1.613 0.263 0.611 RESID 271 (C): -3.381 -0.295 -0.400 2.768 -0.045 0.748 RESID 272 (C): -3.985 -0.038 -0.771 0.363 -0.431 0.201 RESID 273 (V): 0.151 -0.132 -0.179 0.336 -0.655 -0.024 RESID 274 (I): -1.180 -0.198 -0.036 1.010 -1.240 0.492 RESID 275 (L): -2.092 0.082 -0.453 -0.248 0.569 -0.357 RESID 276 (G): 1.364 ----- -1.819 0.646 ----- 0.818 RESID 277 (I): -1.245 -0.332 1.192 2.897 -0.182 0.410 RESID 278 (I): 0.567 -0.093 0.318 0.896 1.025 0.030 RESID 279 (I): 2.165 -0.056 -0.351 0.363 -0.151 1.463 RESID 280 (A): 1.693 -0.083 0.047 0.638 0.427 0.906 RESID 281 (S): -3.703 -0.000 -1.766 0.248 0.742 0.303 RESID 282 (T): -1.829 0.394 -0.132 -0.764 0.752 0.012 RESID 283 (I): 1.335 -0.034 -0.367 1.439 0.320 0.626 RESID 284 (G): -1.242 ----- -1.380 0.625 ----- 0.239 RESID 285 (G): -3.073 ----- 0.186 1.025 ----- 0.022 RESID 286 (I): -1.467 -0.122 -1.963 -0.593 -0.265 -0.209 RESID 287 (F): -1.825 0.194 -1.635 -1.093 0.773 -0.439 DATA CS_STAT_INFO N RMS: 1.896 ppm Count: 104 Average Difference: 0.268 +/- 1.886 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 111 Average Difference: -0.037 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 106 Average Difference: 0.319 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 107 Average Difference: 0.011 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 103 Average Difference: 0.079 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 105 Average Difference: -0.128 +/- 0.425 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.511 -0.029 RESID 181 (S): CA 58.334 58.334 58.803 -0.469 RESID 181 (S): CB 63.984 63.984 63.767 0.218 RESID 182 (H): HA 4.692 4.692 4.502 0.190 RESID 182 (H): C 174.586 174.586 174.584 0.002 RESID 182 (H): CA 55.925 55.925 56.242 -0.317 RESID 182 (H): CB 29.405 29.405 30.139 -0.734 RESID 183 (M): N 121.088 121.088 119.547 1.541 RESID 183 (M): HA 4.445 4.445 4.125 0.320 RESID 183 (M): C 175.545 175.545 174.077 1.468 RESID 183 (M): CA 55.680 55.680 54.944 0.736 RESID 183 (M): CB 32.971 32.971 33.235 -0.264 RESID 183 (M): H 8.407 8.407 7.828 0.579 RESID 184 (D): N 121.533 121.533 119.486 2.047 RESID 184 (D): HA 4.610 4.610 4.537 0.073 RESID 184 (D): C 176.262 176.262 175.766 0.496 RESID 184 (D): CA 54.388 54.388 54.030 0.358 RESID 184 (D): CB 41.339 41.339 41.241 0.098 RESID 184 (D): H 8.274 8.274 8.205 0.069 RESID 185 (S): N 115.983 115.983 111.742 4.241 RESID 185 (S): HA 4.457 4.457 4.195 0.262 RESID 185 (S): C 174.746 174.746 173.902 0.844 RESID 185 (S): CA 58.809 58.809 58.076 0.733 RESID 185 (S): CB 63.859 63.859 62.700 1.159 RESID 185 (S): H 8.207 8.207 8.163 0.044 RESID 186 (S): N 118.113 118.113 116.711 1.402 RESID 186 (S): HA 4.454 4.454 4.355 0.099 RESID 186 (S): C 175.037 175.037 175.705 -0.668 RESID 186 (S): CA 59.085 59.085 59.560 -0.475 RESID 186 (S): CB 63.729 63.729 63.522 0.207 RESID 186 (S): H 8.412 8.412 8.321 0.091 RESID 187 (I): N 122.109 122.109 121.091 1.018 RESID 187 (I): HA 4.100 4.100 4.041 0.059 RESID 187 (I): C 176.356 176.356 177.865 -1.509 RESID 187 (I): CA 62.299 62.299 62.540 -0.241 RESID 187 (I): CB 38.038 38.038 37.783 0.255 RESID 187 (I): H 8.251 8.251 7.922 0.329 RESID 188 (S): N 117.464 117.464 115.838 1.626 RESID 188 (S): HA 4.284 4.284 4.343 -0.059 RESID 188 (S): C 175.196 175.196 174.913 0.283 RESID 188 (S): CA 59.718 59.718 58.196 1.522 RESID 188 (S): CB 63.585 63.585 61.053 2.532 RESID 188 (S): H 8.121 8.121 8.516 -0.395 RESID 189 (K): N 122.035 122.035 121.707 0.328 RESID 189 (K): HA 4.105 4.105 3.972 0.133 RESID 189 (K): C 178.453 178.453 178.382 0.071 RESID 189 (K): CA 58.526 58.526 59.231 -0.705 RESID 189 (K): CB 32.401 32.401 32.031 0.370 RESID 189 (K): H 8.185 8.185 8.306 -0.121 RESID 190 (Q): N 119.706 119.706 119.519 0.187 RESID 190 (Q): HA 4.156 4.156 3.860 0.296 RESID 190 (Q): C 177.554 177.554 178.127 -0.573 RESID 190 (Q): CA 58.010 58.010 59.126 -1.116 RESID 190 (Q): CB 28.827 28.827 28.037 0.790 RESID 190 (Q): H 8.166 8.166 8.072 0.094 RESID 191 (A): N 122.733 122.733 120.878 1.855 RESID 191 (A): HA 4.142 4.142 4.135 0.007 RESID 191 (A): C 178.843 178.843 179.729 -0.886 RESID 191 (A): CA 54.410 54.410 54.537 -0.127 RESID 191 (A): CB 18.632 18.632 17.896 0.736 RESID 191 (A): H 8.245 8.245 8.227 0.018 RESID 192 (L): N 117.872 117.872 119.051 -1.179 RESID 192 (L): HA 4.134 4.134 4.122 0.012 RESID 192 (L): C 178.558 178.558 179.143 -0.585 RESID 192 (L): CA 57.246 57.246 57.182 0.064 RESID 192 (L): CB 41.748 41.748 41.027 0.721 RESID 192 (L): H 8.054 8.054 7.474 0.580 RESID 193 (S): N 114.424 114.424 113.830 0.594 RESID 193 (S): HA 4.299 4.299 4.130 0.169 RESID 193 (S): C 176.327 176.327 177.094 -0.767 RESID 193 (S): CA 60.659 60.659 60.854 -0.195 RESID 193 (S): CB 63.268 63.268 63.199 0.069 RESID 193 (S): H 8.057 8.057 8.754 -0.697 RESID 194 (E): N 121.340 121.340 122.270 -0.930 RESID 194 (E): HA 4.230 4.230 3.957 0.273 RESID 194 (E): C 178.155 178.155 178.908 -0.753 RESID 194 (E): CA 58.121 58.121 59.502 -1.381 RESID 194 (E): CB 29.206 29.206 29.284 -0.078 RESID 194 (E): H 8.039 8.039 8.288 -0.249 RESID 195 (I): N 119.134 119.134 119.073 0.061 RESID 195 (I): HA 3.832 3.832 3.848 -0.016 RESID 195 (I): C 177.279 177.279 178.022 -0.743 RESID 195 (I): CA 63.991 63.991 63.189 0.802 RESID 195 (I): CB 37.968 37.968 37.809 0.158 RESID 195 (I): H 7.918 7.918 7.822 0.096 RESID 196 (E): N 119.823 119.823 119.579 0.244 RESID 196 (E): HA 4.111 4.111 4.033 0.078 RESID 196 (E): C 178.239 178.239 178.216 0.023 RESID 196 (E): CA 58.518 58.518 58.817 -0.299 RESID 196 (E): CB 29.353 29.353 28.820 0.533 RESID 196 (E): H 8.159 8.159 8.231 -0.072 RESID 197 (T): N 112.638 112.638 115.361 -2.723 RESID 197 (T): HA 4.193 4.193 4.200 -0.007 RESID 197 (T): C 175.843 175.843 176.616 -0.773 RESID 197 (T): CA 64.214 64.214 64.111 0.103 RESID 197 (T): CB 69.353 69.353 68.660 0.693 RESID 197 (T): H 7.976 7.976 7.698 0.278 RESID 198 (R): N 120.624 120.624 120.178 0.446 RESID 198 (R): HA 4.492 4.492 4.217 0.275 RESID 198 (R): C 176.678 176.678 177.692 -1.014 RESID 198 (R): CA 56.393 56.393 58.884 -2.491 RESID 198 (R): CB 29.911 29.911 30.344 -0.433 RESID 198 (R): H 7.891 7.891 8.060 -0.169 RESID 199 (H): N 118.587 118.587 116.531 2.056 RESID 199 (H): HA 4.540 4.540 4.636 -0.096 RESID 199 (H): C 175.801 175.801 177.390 -1.589 RESID 199 (H): CA 57.741 57.741 58.039 -0.298 RESID 199 (H): CB 28.876 28.876 31.428 -2.552 RESID 199 (H): H 8.004 8.004 7.436 0.568 RESID 200 (S): N 115.289 115.289 115.701 -0.412 RESID 200 (S): HA 4.170 4.170 4.146 0.024 RESID 200 (S): C 176.444 176.444 176.497 -0.053 RESID 200 (S): CA 61.444 61.444 62.112 -0.668 RESID 200 (S): CB 62.952 62.952 62.811 0.141 RESID 200 (S): H 8.501 8.501 8.343 0.158 RESID 201 (E): N 122.331 122.331 121.484 0.847 RESID 201 (E): HA 4.174 4.174 3.976 0.198 RESID 201 (E): C 178.089 178.089 178.927 -0.838 RESID 201 (E): CA 58.783 58.783 59.562 -0.779 RESID 201 (E): CB 28.655 28.655 29.469 -0.814 RESID 201 (E): H 8.724 8.724 7.717 1.007 RESID 202 (I): N 119.106 119.106 119.644 -0.538 RESID 202 (I): HA 3.789 3.789 3.641 0.148 RESID 202 (I): C 177.324 177.324 178.101 -0.777 RESID 202 (I): CA 64.184 64.184 65.069 -0.885 RESID 202 (I): CB 37.524 37.524 37.496 0.028 RESID 202 (I): H 7.975 7.975 7.834 0.141 RESID 203 (I): N 119.885 119.885 119.335 0.550 RESID 203 (I): HA 3.836 3.836 3.703 0.133 RESID 203 (I): C 178.007 178.007 178.391 -0.384 RESID 203 (I): CA 63.751 63.751 62.822 0.930 RESID 203 (I): CB 37.353 37.353 35.730 1.623 RESID 203 (I): H 7.705 7.705 7.463 0.242 RESID 204 (K): N 119.918 119.918 120.471 -0.553 RESID 204 (K): HA 4.160 4.160 4.004 0.156 RESID 204 (K): C 179.452 179.452 179.474 -0.022 RESID 204 (K): CA 59.072 59.072 59.016 0.056 RESID 204 (K): CB 32.297 32.297 32.200 0.097 RESID 204 (K): H 7.602 7.602 8.200 -0.598 RESID 205 (L): N 120.968 120.968 119.343 1.625 RESID 205 (L): HA 4.143 4.143 3.886 0.257 RESID 205 (L): C 178.426 178.426 179.613 -1.187 RESID 205 (L): CA 57.684 57.684 58.296 -0.612 RESID 205 (L): CB 41.765 41.765 41.675 0.090 RESID 205 (L): H 8.002 8.002 8.506 -0.504 RESID 206 (E): N 118.707 118.707 119.012 -0.305 RESID 206 (E): HA 3.822 3.822 3.860 -0.038 RESID 206 (E): C 178.165 178.165 179.098 -0.933 RESID 206 (E): CA 60.003 60.003 59.628 0.375 RESID 206 (E): CB 28.634 28.634 29.099 -0.465 RESID 206 (E): H 8.499 8.499 8.265 0.234 RESID 207 (N): N 116.838 116.838 117.237 -0.399 RESID 207 (N): HA 4.505 4.505 4.484 0.021 RESID 207 (N): C 177.590 177.590 177.801 -0.211 RESID 207 (N): CA 55.969 55.969 55.580 0.389 RESID 207 (N): CB 38.386 38.386 37.992 0.394 RESID 207 (N): H 8.361 8.361 8.338 0.023 RESID 208 (S): N 116.901 116.901 115.556 1.345 RESID 208 (S): HA 4.383 4.383 4.240 0.143 RESID 208 (S): C 175.599 175.599 176.099 -0.500 RESID 208 (S): CA 62.212 62.212 62.045 0.167 RESID 208 (S): CB 63.469 63.469 62.880 0.589 RESID 208 (S): H 8.095 8.095 8.330 -0.235 RESID 209 (I): N 120.945 120.945 122.487 -1.542 RESID 209 (I): HA 3.782 3.782 3.853 -0.071 RESID 209 (I): C 177.524 177.524 177.633 -0.109 RESID 209 (I): CA 64.398 64.398 63.800 0.598 RESID 209 (I): CB 37.161 37.161 37.763 -0.602 RESID 209 (I): H 8.060 8.060 7.722 0.338 RESID 210 (R): N 120.846 120.846 120.226 0.620 RESID 210 (R): HA 3.996 3.996 4.032 -0.036 RESID 210 (R): C 178.482 178.482 178.708 -0.226 RESID 210 (R): CA 59.779 59.779 59.621 0.158 RESID 210 (R): CB 29.646 29.646 30.278 -0.632 RESID 210 (R): H 8.074 8.074 7.568 0.506 RESID 211 (E): N 118.024 118.024 120.462 -2.438 RESID 211 (E): HA 4.189 4.189 4.220 -0.031 RESID 211 (E): C 179.010 179.010 178.876 0.134 RESID 211 (E): CA 58.833 58.833 59.031 -0.198 RESID 211 (E): CB 28.961 28.961 29.233 -0.272 RESID 211 (E): H 8.035 8.035 8.421 -0.386 RESID 212 (L): N 119.851 119.851 119.283 0.568 RESID 212 (L): HA 4.195 4.195 4.050 0.145 RESID 212 (L): C 177.894 177.894 178.998 -1.104 RESID 212 (L): CA 57.187 57.187 58.008 -0.821 RESID 212 (L): CB 41.907 41.907 41.723 0.184 RESID 212 (L): H 8.082 8.082 7.676 0.406 RESID 213 (H): N 117.539 117.539 118.056 -0.517 RESID 213 (H): HA 4.072 4.072 4.080 -0.008 RESID 213 (H): C 176.235 176.235 177.525 -1.290 RESID 213 (H): CA 60.076 60.076 58.959 1.117 RESID 213 (H): CB 28.658 28.658 29.756 -1.098 RESID 213 (H): H 8.393 8.393 7.726 0.667 RESID 214 (D): N 119.438 119.438 118.800 0.638 RESID 214 (D): HA 4.318 4.318 4.496 -0.178 RESID 214 (D): C 177.999 177.999 178.720 -0.721 RESID 214 (D): CA 57.348 57.348 56.888 0.460 RESID 214 (D): CB 39.758 39.758 41.371 -1.613 RESID 214 (D): H 8.506 8.506 7.637 0.869 RESID 215 (M): N 119.774 119.774 119.407 0.367 RESID 215 (M): HA 4.229 4.229 3.957 0.272 RESID 215 (M): C 178.255 178.255 177.957 0.298 RESID 215 (M): CA 58.675 58.675 59.659 -0.984 RESID 215 (M): CB 32.770 32.770 32.450 0.320 RESID 215 (M): H 8.097 8.097 8.217 -0.120 RESID 216 (F): N 118.344 118.344 120.509 -2.165 RESID 216 (F): HA 4.246 4.246 4.018 0.228 RESID 216 (F): C 177.330 177.330 177.377 -0.047 RESID 216 (F): CA 61.052 61.052 62.046 -0.994 RESID 216 (F): CB 38.761 38.761 38.963 -0.202 RESID 216 (F): H 8.257 8.257 8.211 0.046 RESID 217 (M): N 117.467 117.467 114.948 2.519 RESID 217 (M): HA 4.229 4.229 4.317 -0.088 RESID 217 (M): C 178.469 178.469 177.176 1.293 RESID 217 (M): CA 57.564 57.564 57.573 -0.009 RESID 217 (M): CB 30.952 30.952 32.100 -1.148 RESID 217 (M): H 8.094 8.094 8.443 -0.349 RESID 218 (D): N 119.458 119.458 121.096 -1.638 RESID 218 (D): HA 4.508 4.508 4.463 0.045 RESID 218 (D): C 178.501 178.501 178.662 -0.161 RESID 218 (D): CA 56.393 56.393 56.728 -0.335 RESID 218 (D): CB 40.027 40.027 41.283 -1.256 RESID 218 (D): H 8.007 8.007 8.028 -0.021 RESID 219 (M): N 119.113 119.113 119.400 -0.287 RESID 219 (M): HA 4.185 4.185 4.152 0.033 RESID 219 (M): C 177.469 177.469 177.527 -0.058 RESID 219 (M): CA 57.982 57.982 57.408 0.574 RESID 219 (M): CB 32.437 32.437 32.286 0.151 RESID 219 (M): H 8.013 8.013 8.494 -0.481 RESID 220 (A): N 121.361 121.361 121.685 -0.324 RESID 220 (A): HA 3.911 3.911 3.955 -0.044 RESID 220 (A): C 179.099 179.099 179.385 -0.286 RESID 220 (A): CA 55.165 55.165 54.658 0.506 RESID 220 (A): CB 18.042 18.042 17.892 0.150 RESID 220 (A): H 8.349 8.349 7.605 0.744 RESID 221 (M): N 114.957 114.957 118.612 -3.655 RESID 221 (M): HA 4.245 4.245 4.048 0.197 RESID 221 (M): C 178.381 178.381 178.081 0.300 RESID 221 (M): CA 57.652 57.652 59.689 -2.037 RESID 221 (M): CB 32.256 32.256 32.576 -0.320 RESID 221 (M): H 7.872 7.872 7.995 -0.123 RESID 222 (L): N 120.635 120.635 118.853 1.782 RESID 222 (L): HA 4.198 4.198 4.079 0.119 RESID 222 (L): C 178.808 178.808 178.922 -0.114 RESID 222 (L): CA 57.339 57.339 57.725 -0.386 RESID 222 (L): CB 42.080 42.080 40.847 1.232 RESID 222 (L): H 7.777 7.777 7.870 -0.093 RESID 223 (V): N 116.988 116.988 118.409 -1.421 RESID 223 (V): HA 3.782 3.782 3.463 0.319 RESID 223 (V): C 177.088 177.088 177.966 -0.878 RESID 223 (V): CA 64.764 64.764 67.017 -2.253 RESID 223 (V): CB 31.934 31.934 31.647 0.287 RESID 223 (V): H 7.858 7.858 7.835 0.023 RESID 224 (E): N 118.582 118.582 118.617 -0.035 RESID 224 (E): HA 4.133 4.133 4.153 -0.020 RESID 224 (E): C 177.274 177.274 178.845 -1.571 RESID 224 (E): CA 57.739 57.739 58.853 -1.114 RESID 224 (E): CB 28.961 28.961 29.678 -0.717 RESID 224 (E): H 8.081 8.081 7.624 0.457 RESID 225 (S): N 113.004 113.004 114.879 -1.875 RESID 225 (S): HA 4.498 4.498 4.325 0.173 RESID 225 (S): C 174.990 174.990 176.072 -1.082 RESID 225 (S): CA 59.224 59.224 60.874 -1.650 RESID 225 (S): CB 63.845 63.845 63.439 0.406 RESID 225 (S): H 7.871 7.871 7.930 -0.059 RESID 226 (Q): N 121.028 121.028 122.156 -1.128 RESID 226 (Q): HA 4.487 4.487 4.296 0.191 RESID 226 (Q): C 176.567 176.567 177.628 -1.061 RESID 226 (Q): CA 55.489 55.489 56.328 -0.839 RESID 226 (Q): CB 28.198 28.198 28.203 -0.005 RESID 226 (Q): H 8.023 8.023 7.842 0.181 RESID 227 (G): N 108.578 108.578 108.474 0.104 RESID 227 (G): C 175.181 175.181 175.776 -0.595 RESID 227 (G): CA 47.163 47.163 46.733 0.429 RESID 227 (G): H 8.227 8.227 8.678 -0.451 RESID 228 (E): N 120.335 120.335 119.735 0.600 RESID 228 (E): HA 4.240 4.240 4.024 0.216 RESID 228 (E): C 178.110 178.110 177.466 0.644 RESID 228 (E): CA 58.371 58.371 58.484 -0.113 RESID 228 (E): CB 29.022 29.022 29.550 -0.528 RESID 228 (E): H 8.439 8.439 7.594 0.845 RESID 229 (M): N 118.999 118.999 117.713 1.286 RESID 229 (M): HA 4.264 4.264 4.341 -0.077 RESID 229 (M): C 177.966 177.966 178.323 -0.357 RESID 229 (M): CA 57.836 57.836 57.127 0.709 RESID 229 (M): CB 32.542 32.542 33.277 -0.735 RESID 229 (M): H 8.063 8.063 7.555 0.508 RESID 230 (I): N 118.926 118.926 120.927 -2.001 RESID 230 (I): HA 3.724 3.724 3.580 0.144 RESID 230 (I): C 177.199 177.199 177.393 -0.194 RESID 230 (I): CA 64.318 64.318 64.806 -0.488 RESID 230 (I): CB 36.634 36.634 37.765 -1.131 RESID 230 (I): H 8.094 8.094 8.326 -0.232 RESID 231 (D): N 120.142 120.142 120.512 -0.370 RESID 231 (D): HA 4.402 4.402 4.389 0.013 RESID 231 (D): C 178.376 178.376 178.870 -0.494 RESID 231 (D): CA 57.251 57.251 57.078 0.173 RESID 231 (D): CB 40.576 40.576 40.725 -0.149 RESID 231 (D): H 8.017 8.017 7.730 0.287 RESID 232 (R): N 118.772 118.772 119.306 -0.534 RESID 232 (R): HA 4.182 4.182 4.076 0.106 RESID 232 (R): C 179.319 179.319 179.023 0.296 RESID 232 (R): CA 58.325 58.325 58.563 -0.238 RESID 232 (R): CB 29.957 29.957 29.623 0.334 RESID 232 (R): H 7.867 7.867 8.023 -0.156 RESID 233 (I): N 121.049 121.049 118.581 2.468 RESID 233 (I): HA 3.782 3.782 3.775 0.007 RESID 233 (I): C 177.345 177.345 177.254 0.091 RESID 233 (I): CA 65.316 65.316 64.121 1.195 RESID 233 (I): CB 36.915 36.915 37.475 -0.560 RESID 233 (I): H 8.350 8.350 7.325 1.025 RESID 234 (E): N 119.447 119.447 119.815 -0.368 RESID 234 (E): HA 3.838 3.838 4.021 -0.183 RESID 234 (E): C 177.650 177.650 178.866 -1.216 RESID 234 (E): CA 59.954 59.954 59.347 0.607 RESID 234 (E): CB 28.443 28.443 29.747 -1.304 RESID 234 (E): H 8.631 8.631 8.219 0.412 RESID 235 (Y): N 118.498 118.498 119.243 -0.745 RESID 235 (Y): HA 4.268 4.268 4.165 0.102 RESID 235 (Y): C 177.696 177.696 177.801 -0.105 RESID 235 (Y): CA 60.773 60.773 61.210 -0.437 RESID 235 (Y): CB 38.560 38.560 38.186 0.374 RESID 235 (Y): H 8.256 8.256 7.867 0.389 RESID 236 (N): N 117.951 117.951 118.146 -0.195 RESID 236 (N): HA 4.470 4.470 4.463 0.007 RESID 236 (N): C 177.240 177.240 177.296 -0.056 RESID 236 (N): CA 56.520 56.520 56.167 0.353 RESID 236 (N): CB 39.307 39.307 38.148 1.159 RESID 236 (N): H 8.006 8.006 7.656 0.350 RESID 237 (V): N 120.125 120.125 119.424 0.701 RESID 237 (V): HA 3.644 3.644 3.545 0.099 RESID 237 (V): C 177.249 177.249 177.223 0.026 RESID 237 (V): CA 66.947 66.947 67.452 -0.505 RESID 237 (V): CB 31.552 31.552 31.278 0.274 RESID 237 (V): H 8.610 8.610 8.640 -0.030 RESID 238 (E): N 118.970 118.970 119.396 -0.426 RESID 238 (E): HA 3.847 3.847 3.765 0.082 RESID 238 (E): C 178.608 178.608 178.333 0.275 RESID 238 (E): CA 59.901 59.901 59.708 0.193 RESID 238 (E): CB 28.611 28.611 29.204 -0.593 RESID 238 (E): H 8.418 8.418 7.949 0.469 RESID 239 (H): N 115.486 115.486 118.209 -2.723 RESID 239 (H): HA 4.426 4.426 4.374 0.052 RESID 239 (H): C 176.835 176.835 177.331 -0.496 RESID 239 (H): CA 58.269 58.269 59.544 -1.276 RESID 239 (H): CB 28.448 28.448 30.138 -1.690 RESID 239 (H): H 7.990 7.990 7.567 0.423 RESID 240 (A): N 123.105 123.105 120.807 2.298 RESID 240 (A): HA 4.162 4.162 4.175 -0.013 RESID 240 (A): C 178.613 178.613 180.120 -1.507 RESID 240 (A): CA 55.386 55.386 54.903 0.483 RESID 240 (A): CB 18.592 18.592 18.225 0.367 RESID 240 (A): H 8.147 8.147 7.975 0.172 RESID 241 (V): N 117.142 117.142 117.807 -0.665 RESID 241 (V): HA 3.505 3.505 3.771 -0.266 RESID 241 (V): C 177.530 177.530 177.786 -0.256 RESID 241 (V): CA 66.823 66.823 65.966 0.857 RESID 241 (V): CB 31.286 31.286 31.741 -0.455 RESID 241 (V): H 8.273 8.273 7.981 0.292 RESID 242 (D): N 118.787 118.787 121.377 -2.590 RESID 242 (D): HA 4.334 4.334 4.483 -0.149 RESID 242 (D): C 178.056 178.056 178.490 -0.434 RESID 242 (D): CA 57.492 57.492 57.007 0.485 RESID 242 (D): CB 40.844 40.844 40.857 -0.013 RESID 242 (D): H 7.979 7.979 7.765 0.214 RESID 243 (Y): N 118.780 118.780 120.798 -2.018 RESID 243 (Y): HA 4.053 4.053 4.225 -0.172 RESID 243 (Y): C 178.107 178.107 177.593 0.514 RESID 243 (Y): CA 61.771 61.771 61.553 0.218 RESID 243 (Y): CB 38.716 38.716 38.849 -0.133 RESID 243 (Y): H 7.899 7.899 8.692 -0.793 RESID 244 (V): N 118.576 118.576 118.759 -0.183 RESID 244 (V): HA 3.515 3.515 3.586 -0.071 RESID 244 (V): C 177.290 177.290 177.539 -0.249 RESID 244 (V): CA 66.748 66.748 66.395 0.353 RESID 244 (V): CB 31.458 31.458 31.951 -0.492 RESID 244 (V): H 8.168 8.168 7.376 0.792 RESID 245 (E): N 118.259 118.259 119.822 -1.563 RESID 245 (E): HA 3.859 3.859 3.899 -0.040 RESID 245 (E): C 178.882 178.882 179.076 -0.194 RESID 245 (E): CA 59.836 59.836 59.910 -0.074 RESID 245 (E): CB 28.159 28.159 29.467 -1.308 RESID 245 (E): H 8.660 8.660 7.586 1.074 RESID 246 (R): N 118.067 118.067 117.738 0.329 RESID 246 (R): HA 4.025 4.025 3.920 0.105 RESID 246 (R): C 177.943 177.943 178.463 -0.520 RESID 246 (R): CA 58.811 58.811 58.931 -0.120 RESID 246 (R): CB 30.026 30.026 29.305 0.720 RESID 246 (R): H 7.939 7.939 7.764 0.175 RESID 247 (A): N 121.118 121.118 122.315 -1.197 RESID 247 (A): HA 4.130 4.130 3.940 0.190 RESID 247 (A): C 179.284 179.284 179.080 0.204 RESID 247 (A): CA 54.422 54.422 54.726 -0.304 RESID 247 (A): CB 18.630 18.630 18.193 0.437 RESID 247 (A): H 7.864 7.864 7.351 0.513 RESID 248 (V): HA 4.133 4.133 3.888 0.245 RESID 248 (V): C 176.226 176.226 178.202 -1.976 RESID 248 (V): CA 62.809 62.809 64.417 -1.608 RESID 248 (V): CB 32.530 32.530 31.476 1.054 RESID 248 (V): H 7.795 7.795 7.627 0.168 RESID 249 (S): N 115.834 115.834 115.744 0.090 RESID 249 (S): HA 4.388 4.388 4.101 0.287 RESID 249 (S): C 174.487 174.487 175.978 -1.491 RESID 249 (S): CA 59.228 59.228 60.781 -1.553 RESID 249 (S): CB 63.749 63.749 61.969 1.780 RESID 249 (S): H 7.763 7.763 8.666 -0.903 RESID 250 (D): N 121.506 121.506 121.234 0.272 RESID 250 (D): HA 4.386 4.386 4.414 -0.028 RESID 250 (D): C 177.084 177.084 177.812 -0.728 RESID 250 (D): CA 54.533 54.533 56.404 -1.871 RESID 250 (D): CB 41.098 41.098 41.059 0.039 RESID 250 (D): H 8.323 8.323 7.986 0.337 RESID 251 (T): N 114.645 114.645 111.461 3.184 RESID 251 (T): HA 4.194 4.194 4.109 0.085 RESID 251 (T): C 175.317 175.317 176.277 -0.960 RESID 251 (T): CA 63.430 63.430 64.066 -0.636 RESID 251 (T): CB 69.285 69.285 69.471 -0.185 RESID 251 (T): H 8.037 8.037 8.033 0.004 RESID 252 (K): N 121.703 121.703 120.995 0.708 RESID 252 (K): HA 4.192 4.192 4.177 0.015 RESID 252 (K): C 177.074 177.074 177.041 0.033 RESID 252 (K): CA 57.401 57.401 57.532 -0.131 RESID 252 (K): CB 32.143 32.143 32.897 -0.753 RESID 252 (K): H 8.234 8.234 8.124 0.110 RESID 253 (K): N 119.499 119.499 114.522 4.977 RESID 253 (K): HA 4.213 4.213 4.083 0.130 RESID 253 (K): C 176.337 176.337 174.649 1.688 RESID 253 (K): CA 57.015 57.015 57.131 -0.116 RESID 253 (K): CB 32.840 32.840 32.075 0.765 RESID 253 (K): H 7.880 7.880 8.372 -0.492 RESID 254 (A): N 123.231 123.231 120.818 2.413 RESID 254 (A): HA 4.285 4.285 4.441 -0.156 RESID 254 (A): C 177.856 177.856 176.618 1.238 RESID 254 (A): CA 52.979 52.979 51.828 1.151 RESID 254 (A): CB 19.004 19.004 19.881 -0.877 RESID 254 (A): H 8.020 8.020 7.540 0.480 RESID 255 (V): N 117.933 117.933 120.266 -2.333 RESID 255 (V): HA 4.008 4.008 4.104 -0.096 RESID 255 (V): C 176.379 176.379 176.041 0.338 RESID 255 (V): CA 62.951 62.951 63.266 -0.315 RESID 255 (V): CB 32.572 32.572 31.773 0.799 RESID 255 (V): H 7.882 7.882 8.236 -0.354 RESID 256 (K): N 122.825 122.825 118.819 4.006 RESID 256 (K): HA 4.188 4.188 4.008 0.180 RESID 256 (K): C 176.537 176.537 174.947 1.590 RESID 256 (K): CA 57.037 57.037 57.339 -0.302 RESID 256 (K): CB 32.665 32.665 31.470 1.195 RESID 256 (K): H 8.109 8.109 8.134 -0.025 RESID 257 (Y): N 119.393 119.393 119.369 0.024 RESID 257 (Y): HA 4.529 4.529 4.488 0.041 RESID 257 (Y): C 175.850 175.850 174.843 1.007 RESID 257 (Y): CA 58.124 58.124 57.600 0.524 RESID 257 (Y): CB 38.603 38.603 40.207 -1.604 RESID 257 (Y): H 7.921 7.921 7.922 -0.001 RESID 258 (Q): N 120.883 120.883 120.242 0.641 RESID 258 (Q): HA 4.276 4.276 4.078 0.198 RESID 258 (Q): C 176.209 176.209 174.838 1.371 RESID 258 (Q): CA 56.411 56.411 57.397 -0.986 RESID 258 (Q): CB 29.223 29.223 28.552 0.670 RESID 258 (Q): H 8.122 8.122 8.873 -0.751 RESID 259 (S): N 116.610 116.610 112.487 4.123 RESID 259 (S): HA 4.401 4.401 4.482 -0.081 RESID 259 (S): C 175.485 175.485 175.545 -0.060 RESID 259 (S): CA 58.908 58.908 59.659 -0.751 RESID 259 (S): CB 63.212 63.212 63.964 -0.752 RESID 259 (S): H 8.243 8.243 8.474 -0.231 RESID 260 (K): N 123.792 123.792 123.751 0.041 RESID 260 (K): HA 4.155 4.155 4.354 -0.199 RESID 260 (K): C 177.812 177.812 177.977 -0.165 RESID 260 (K): CA 58.295 58.295 57.918 0.377 RESID 260 (K): CB 31.823 31.823 32.084 -0.261 RESID 260 (K): H 8.459 8.459 8.461 -0.002 RESID 261 (A): N 122.222 122.222 120.392 1.830 RESID 261 (A): HA 4.190 4.190 4.098 0.092 RESID 261 (A): C 179.093 179.093 180.020 -0.927 RESID 261 (A): CA 54.348 54.348 54.589 -0.241 RESID 261 (A): CB 18.713 18.713 18.209 0.504 RESID 261 (A): H 8.127 8.127 8.632 -0.505 RESID 262 (R): N 119.361 119.361 118.194 1.167 RESID 262 (R): HA 4.044 4.044 4.068 -0.024 RESID 262 (R): C 177.637 177.637 178.596 -0.959 RESID 262 (R): CA 58.982 58.982 59.369 -0.387 RESID 262 (R): CB 29.255 29.255 30.210 -0.955 RESID 262 (R): H 7.981 7.981 7.508 0.473 RESID 263 (R): N 118.635 118.635 118.988 -0.353 RESID 263 (R): HA 3.881 3.881 4.145 -0.264 RESID 263 (R): C 177.705 177.705 178.814 -1.109 RESID 263 (R): CA 59.421 59.421 58.566 0.855 RESID 263 (R): CB 29.195 29.195 30.128 -0.933 RESID 263 (R): H 8.134 8.134 7.830 0.304 RESID 264 (K): N 118.667 118.667 119.598 -0.931 RESID 264 (K): HA 3.953 3.953 4.229 -0.276 RESID 264 (K): C 177.731 177.731 178.728 -0.997 RESID 264 (K): CA 59.864 59.864 57.877 1.987 RESID 264 (K): CB 32.175 32.175 32.090 0.085 RESID 264 (K): H 7.935 7.935 8.330 -0.395 RESID 265 (K): N 117.648 117.648 119.849 -2.201 RESID 265 (K): HA 3.873 3.873 4.019 -0.146 RESID 265 (K): C 178.066 178.066 178.759 -0.693 RESID 265 (K): CA 60.158 60.158 59.803 0.355 RESID 265 (K): CB 32.371 32.371 32.145 0.226 RESID 265 (K): H 7.796 7.796 7.598 0.198 RESID 266 (I): N 117.163 117.163 117.335 -0.172 RESID 266 (I): HA 3.583 3.583 3.852 -0.269 RESID 266 (I): C 177.318 177.318 177.646 -0.328 RESID 266 (I): CA 65.301 65.301 64.633 0.668 RESID 266 (I): CB 36.677 36.677 37.931 -1.254 RESID 266 (I): H 8.130 8.130 7.639 0.491 RESID 267 (M): N 118.117 118.117 115.761 2.356 RESID 267 (M): HA 4.017 4.017 4.288 -0.271 RESID 267 (M): C 178.209 178.209 177.197 1.012 RESID 267 (M): CA 59.376 59.376 58.178 1.198 RESID 267 (M): CB 31.688 31.688 33.128 -1.440 RESID 267 (M): H 8.254 8.254 7.618 0.636 RESID 268 (I): N 119.181 119.181 118.268 0.913 RESID 268 (I): HA 3.564 3.564 3.897 -0.333 RESID 268 (I): C 177.990 177.990 177.834 0.156 RESID 268 (I): CA 66.043 66.043 64.008 2.034 RESID 268 (I): CB 37.361 37.361 38.728 -1.367 RESID 268 (I): H 8.283 8.283 7.178 1.105 RESID 269 (I): N 120.276 120.276 120.376 -0.100 RESID 269 (I): HA 3.547 3.547 3.836 -0.289 RESID 269 (I): C 177.703 177.703 178.160 -0.457 RESID 269 (I): CA 66.263 66.263 64.079 2.184 RESID 269 (I): CB 37.391 37.391 36.396 0.995 RESID 269 (I): H 8.194 8.194 8.579 -0.385 RESID 270 (I): N 118.447 118.447 119.343 -0.896 RESID 270 (I): HA 3.518 3.518 3.721 -0.203 RESID 270 (I): C 177.667 177.667 178.620 -0.953 RESID 270 (I): CA 66.082 66.082 64.654 1.428 RESID 270 (I): CB 37.342 37.342 37.156 0.187 RESID 270 (I): H 8.563 8.563 7.965 0.598 RESID 271 (C): N 116.817 116.817 119.732 -2.915 RESID 271 (C): HA 3.974 3.974 4.249 -0.275 RESID 271 (C): C 176.414 176.414 176.805 -0.391 RESID 271 (C): CA 64.957 64.957 62.559 2.398 RESID 271 (C): CB 26.969 26.969 27.819 -0.850 RESID 271 (C): H 8.247 8.247 7.533 0.714 RESID 272 (C): N 116.793 116.793 120.452 -3.659 RESID 272 (C): HA 3.992 3.992 4.103 -0.111 RESID 272 (C): C 176.377 176.377 177.233 -0.856 RESID 272 (C): CA 64.853 64.853 63.571 1.282 RESID 272 (C): CB 26.896 26.896 26.249 0.647 RESID 272 (C): H 8.268 8.268 8.311 -0.043 RESID 273 (V): N 119.529 119.529 119.723 -0.194 RESID 273 (V): HA 3.508 3.508 3.740 -0.232 RESID 273 (V): C 177.196 177.196 177.752 -0.556 RESID 273 (V): CA 66.849 66.849 66.723 0.126 RESID 273 (V): CB 31.230 31.230 31.658 -0.428 RESID 273 (V): H 8.281 8.281 8.701 -0.420 RESID 274 (I): N 118.463 118.463 119.938 -1.475 RESID 274 (I): HA 3.539 3.539 3.652 -0.113 RESID 274 (I): C 177.642 177.642 177.672 -0.030 RESID 274 (I): CA 65.645 65.645 64.873 0.772 RESID 274 (I): CB 36.918 36.918 38.053 -1.135 RESID 274 (I): H 8.187 8.187 7.466 0.721 RESID 275 (L): N 118.477 118.477 119.891 -1.414 RESID 275 (L): HA 3.965 3.965 3.796 0.169 RESID 275 (L): C 178.758 178.758 179.034 -0.276 RESID 275 (L): CA 58.358 58.358 58.344 0.014 RESID 275 (L): CB 41.568 41.568 41.423 0.145 RESID 275 (L): H 8.348 8.348 8.712 -0.364 RESID 276 (G): N 106.439 106.439 105.799 0.640 RESID 276 (G): C 174.680 174.680 176.210 -1.530 RESID 276 (G): CA 47.573 47.573 47.185 0.388 RESID 276 (G): H 8.625 8.625 7.745 0.880 RESID 277 (I): N 121.388 121.388 122.599 -1.211 RESID 277 (I): HA 3.635 3.635 3.885 -0.250 RESID 277 (I): C 178.896 178.896 177.993 0.903 RESID 277 (I): CA 65.852 65.852 61.860 3.992 RESID 277 (I): CB 37.514 37.514 36.850 0.664 RESID 277 (I): H 8.432 8.432 7.989 0.443 RESID 278 (I): N 122.150 122.150 120.803 1.347 RESID 278 (I): HA 3.583 3.583 3.589 -0.006 RESID 278 (I): C 179.111 179.111 178.231 0.880 RESID 278 (I): CA 66.047 66.047 64.546 1.501 RESID 278 (I): CB 37.667 37.667 36.151 1.516 RESID 278 (I): H 8.409 8.409 7.993 0.416 RESID 279 (I): N 121.749 121.749 120.130 1.619 RESID 279 (I): HA 3.571 3.571 3.618 -0.047 RESID 279 (I): C 177.834 177.834 178.546 -0.712 RESID 279 (I): CA 66.021 66.021 65.623 0.398 RESID 279 (I): CB 37.514 37.514 37.514 -0.000 RESID 279 (I): H 8.880 8.880 7.416 1.464 RESID 280 (A): N 121.381 121.381 120.339 1.042 RESID 280 (A): HA 3.922 3.922 3.937 -0.015 RESID 280 (A): C 179.122 179.122 178.545 0.577 RESID 280 (A): CA 55.524 55.524 54.813 0.711 RESID 280 (A): CB 18.533 18.533 18.051 0.482 RESID 280 (A): H 8.828 8.828 7.505 1.323 RESID 281 (S): N 110.877 110.877 113.599 -2.722 RESID 281 (S): HA 4.189 4.189 4.215 -0.026 RESID 281 (S): C 175.311 175.311 177.200 -1.889 RESID 281 (S): CA 61.913 61.913 61.123 0.790 RESID 281 (S): CB 63.680 63.680 63.468 0.212 RESID 281 (S): H 8.223 8.223 7.815 0.408 RESID 282 (T): N 114.883 114.883 116.957 -2.074 RESID 282 (T): HA 4.222 4.222 3.769 0.453 RESID 282 (T): C 176.463 176.463 176.702 -0.239 RESID 282 (T): CA 64.916 64.916 65.603 -0.687 RESID 282 (T): CB 69.227 69.227 68.514 0.712 RESID 282 (T): H 7.854 7.854 7.856 -0.002 RESID 283 (I): N 119.990 119.990 118.658 1.332 RESID 283 (I): HA 4.060 4.060 4.066 -0.006 RESID 283 (I): C 176.934 176.934 177.526 -0.592 RESID 283 (I): CA 63.229 63.229 61.932 1.297 RESID 283 (I): CB 37.993 37.993 37.447 0.546 RESID 283 (I): H 8.222 8.222 7.777 0.445 RESID 284 (G): N 106.405 106.405 108.687 -2.282 RESID 284 (G): C 174.100 174.100 175.446 -1.346 RESID 284 (G): CA 46.073 46.073 45.252 0.822 RESID 284 (G): H 8.116 8.116 8.250 -0.134 RESID 285 (G): N 106.212 106.212 108.430 -2.218 RESID 285 (G): C 175.550 175.550 174.831 0.719 RESID 285 (G): CA 46.052 46.052 44.809 1.243 RESID 285 (G): H 7.845 7.845 7.749 0.096 RESID 286 (I): N 117.370 117.370 118.912 -1.542 RESID 286 (I): HA 3.849 3.849 3.960 -0.111 RESID 286 (I): C 175.376 175.376 177.401 -2.025 RESID 286 (I): CA 63.071 63.071 63.694 -0.623 RESID 286 (I): CB 38.006 38.006 38.261 -0.255 RESID 286 (I): H 7.720 7.720 7.621 0.099 RESID 287 (F): N 117.041 117.041 119.682 -2.641 RESID 287 (F): HA 4.708 4.708 4.482 0.226 RESID 287 (F): C 175.096 175.096 176.871 -1.775 RESID 287 (F): CA 57.297 57.297 57.885 -0.588 RESID 287 (F): CB 39.358 39.358 38.503 0.855 RESID 287 (F): H 8.079 8.079 8.406 -0.327 N HA C CA CB H RESID 182 (H): ----- 0.190 0.002 -0.317 -0.734 ----- RESID 183 (M): 1.541 0.320 1.468 0.736 -0.264 0.579 RESID 184 (D): 2.047 0.073 0.496 0.358 0.098 0.069 RESID 185 (S): 4.241 0.262 0.844 0.733 1.159 0.044 RESID 186 (S): 1.402 0.099 -0.668 -0.475 0.207 0.091 RESID 187 (I): 1.018 0.059 -1.509 -0.241 0.255 0.329 RESID 188 (S): 1.626 -0.059 0.283 1.522 2.532 -0.395 RESID 189 (K): 0.328 0.133 0.071 -0.705 0.370 -0.121 RESID 190 (Q): 0.187 0.296 -0.573 -1.116 0.790 0.094 RESID 191 (A): 1.855 0.007 -0.886 -0.127 0.736 0.018 RESID 192 (L): -1.179 0.012 -0.585 0.064 0.721 0.580 RESID 193 (S): 0.594 0.169 -0.767 -0.195 0.069 -0.697 RESID 194 (E): -0.930 0.273 -0.753 -1.381 -0.078 -0.249 RESID 195 (I): 0.061 -0.016 -0.743 0.802 0.158 0.096 RESID 196 (E): 0.244 0.078 0.023 -0.299 0.533 -0.072 RESID 197 (T): -2.723 -0.007 -0.773 0.103 0.693 0.278 RESID 198 (R): 0.446 0.275 -1.014 -2.491 -0.433 -0.169 RESID 199 (H): 2.056 -0.096 -1.589 -0.298 -2.552 0.568 RESID 200 (S): -0.412 0.024 -0.053 -0.668 0.141 0.158 RESID 201 (E): 0.847 0.198 -0.838 -0.779 -0.814 1.007 RESID 202 (I): -0.538 0.148 -0.777 -0.885 0.028 0.141 RESID 203 (I): 0.550 0.133 -0.384 0.930 1.623 0.242 RESID 204 (K): -0.553 0.156 -0.022 0.056 0.097 -0.598 RESID 205 (L): 1.625 0.257 -1.187 -0.612 0.090 -0.504 RESID 206 (E): -0.305 -0.038 -0.933 0.375 -0.465 0.234 RESID 207 (N): -0.399 0.021 -0.211 0.389 0.394 0.023 RESID 208 (S): 1.345 0.143 -0.500 0.167 0.589 -0.235 RESID 209 (I): -1.542 -0.071 -0.109 0.598 -0.602 0.338 RESID 210 (R): 0.620 -0.036 -0.226 0.158 -0.632 0.506 RESID 211 (E): -2.438 -0.031 0.134 -0.198 -0.272 -0.386 RESID 212 (L): 0.568 0.145 -1.104 -0.821 0.184 0.406 RESID 213 (H): -0.517 -0.008 -1.290 1.117 -1.098 0.667 RESID 214 (D): 0.638 -0.178 -0.721 0.460 -1.613 0.869 RESID 215 (M): 0.367 0.272 0.298 -0.984 0.320 -0.120 RESID 216 (F): -2.165 0.228 -0.047 -0.994 -0.202 0.046 RESID 217 (M): 2.519 -0.088 1.293 -0.009 -1.148 -0.349 RESID 218 (D): -1.638 0.045 -0.161 -0.335 -1.256 -0.021 RESID 219 (M): -0.287 0.033 -0.058 0.574 0.151 -0.481 RESID 220 (A): -0.324 -0.044 -0.286 0.506 0.150 0.744 RESID 221 (M): -3.655 0.197 0.300 -2.037 -0.320 -0.123 RESID 222 (L): 1.782 0.119 -0.114 -0.386 1.232 -0.093 RESID 223 (V): -1.421 0.319 -0.878 -2.253 0.287 0.023 RESID 224 (E): -0.035 -0.020 -1.571 -1.114 -0.717 0.457 RESID 225 (S): -1.875 0.173 -1.082 -1.650 0.406 -0.059 RESID 226 (Q): -1.128 0.191 -1.061 -0.839 -0.005 0.181 RESID 227 (G): 0.104 ----- -0.595 0.429 ----- -0.451 RESID 228 (E): 0.600 0.216 0.644 -0.113 -0.528 0.845 RESID 229 (M): 1.286 -0.077 -0.357 0.709 -0.735 0.508 RESID 230 (I): -2.001 0.144 -0.194 -0.488 -1.131 -0.232 RESID 231 (D): -0.370 0.013 -0.494 0.173 -0.149 0.287 RESID 232 (R): -0.534 0.106 0.296 -0.238 0.334 -0.156 RESID 233 (I): 2.468 0.007 0.091 1.195 -0.560 1.025 RESID 234 (E): -0.368 -0.183 -1.216 0.607 -1.304 0.412 RESID 235 (Y): -0.745 0.102 -0.105 -0.437 0.374 0.389 RESID 236 (N): -0.195 0.007 -0.056 0.353 1.159 0.350 RESID 237 (V): 0.701 0.099 0.026 -0.505 0.274 -0.030 RESID 238 (E): -0.426 0.082 0.275 0.193 -0.593 0.469 RESID 239 (H): -2.723 0.052 -0.496 -1.276 -1.690 0.423 RESID 240 (A): 2.298 -0.013 -1.507 0.483 0.367 0.172 RESID 241 (V): -0.665 -0.266 -0.256 0.857 -0.455 0.292 RESID 242 (D): -2.590 -0.149 -0.434 0.485 -0.013 0.214 RESID 243 (Y): -2.018 -0.172 0.514 0.218 -0.133 -0.793 RESID 244 (V): -0.183 -0.071 -0.249 0.353 -0.492 0.792 RESID 245 (E): -1.563 -0.040 -0.194 -0.074 -1.308 1.074 RESID 246 (R): 0.329 0.105 -0.520 -0.120 0.720 0.175 RESID 247 (A): -1.197 0.190 0.204 -0.304 0.437 0.513 RESID 248 (V): ----- 0.245 -1.976 -1.608 1.054 0.168 RESID 249 (S): 0.090 0.287 -1.491 -1.553 1.780 -0.903 RESID 250 (D): 0.272 -0.028 -0.728 -1.871 0.039 0.337 RESID 251 (T): 3.184 0.085 -0.960 -0.636 -0.185 0.004 RESID 252 (K): 0.708 0.015 0.033 -0.131 -0.753 0.110 RESID 253 (K): 4.977 0.130 1.688 -0.116 0.765 -0.492 RESID 254 (A): 2.413 -0.156 1.238 1.151 -0.877 0.480 RESID 255 (V): -2.333 -0.096 0.338 -0.315 0.799 -0.354 RESID 256 (K): 4.006 0.180 1.590 -0.302 1.195 -0.025 RESID 257 (Y): 0.024 0.041 1.007 0.524 -1.604 -0.001 RESID 258 (Q): 0.641 0.198 1.371 -0.986 0.670 -0.751 RESID 259 (S): 4.123 -0.081 -0.060 -0.751 -0.752 -0.231 RESID 260 (K): 0.041 -0.199 -0.165 0.377 -0.261 -0.002 RESID 261 (A): 1.830 0.092 -0.927 -0.241 0.504 -0.505 RESID 262 (R): 1.167 -0.024 -0.959 -0.387 -0.955 0.473 RESID 263 (R): -0.353 -0.264 -1.109 0.855 -0.933 0.304 RESID 264 (K): -0.931 -0.276 -0.997 1.987 0.085 -0.395 RESID 265 (K): -2.201 -0.146 -0.693 0.355 0.226 0.198 RESID 266 (I): -0.172 -0.269 -0.328 0.668 -1.254 0.491 RESID 267 (M): 2.356 -0.271 1.012 1.198 -1.440 0.636 RESID 268 (I): 0.913 -0.333 0.156 2.034 -1.367 1.105 RESID 269 (I): -0.100 -0.289 -0.457 2.184 0.995 -0.385 RESID 270 (I): -0.896 -0.203 -0.953 1.428 0.187 0.598 RESID 271 (C): -2.915 -0.275 -0.391 2.398 -0.850 0.714 RESID 272 (C): -3.659 -0.111 -0.856 1.282 0.647 -0.043 RESID 273 (V): -0.194 -0.232 -0.556 0.126 -0.428 -0.420 RESID 274 (I): -1.475 -0.113 -0.030 0.772 -1.135 0.721 RESID 275 (L): -1.414 0.169 -0.276 0.014 0.145 -0.364 RESID 276 (G): 0.640 ----- -1.530 0.388 ----- 0.880 RESID 277 (I): -1.211 -0.250 0.903 3.992 0.664 0.443 RESID 278 (I): 1.347 -0.006 0.880 1.501 1.516 0.416 RESID 279 (I): 1.619 -0.047 -0.712 0.398 -0.000 1.464 RESID 280 (A): 1.042 -0.015 0.577 0.711 0.482 1.323 RESID 281 (S): -2.722 -0.026 -1.889 0.790 0.212 0.408 RESID 282 (T): -2.074 0.453 -0.239 -0.687 0.712 -0.002 RESID 283 (I): 1.332 -0.006 -0.592 1.297 0.546 0.445 RESID 284 (G): -2.282 ----- -1.346 0.822 ----- -0.134 RESID 285 (G): -2.218 ----- 0.719 1.243 ----- 0.096 RESID 286 (I): -1.542 -0.111 -2.025 -0.623 -0.255 0.099 RESID 287 (F): -2.641 0.226 -1.775 -0.588 0.855 -0.327 DATA CS_STAT_INFO N RMS: 1.721 ppm Count: 104 Average Difference: 0.019 +/- 1.730 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 111 Average Difference: -0.036 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 106 Average Difference: 0.334 +/- 0.797 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 107 Average Difference: -0.067 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 103 Average Difference: 0.033 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 105 Average Difference: -0.162 +/- 0.465 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.463 0.019 RESID 181 (S): CA 58.334 58.334 57.887 0.447 RESID 181 (S): CB 63.984 63.984 64.738 -0.754 RESID 182 (H): HA 4.692 4.692 4.697 -0.005 RESID 182 (H): C 174.586 174.586 175.397 -0.811 RESID 182 (H): CA 55.925 55.925 55.888 0.037 RESID 182 (H): CB 29.405 29.405 30.037 -0.632 RESID 183 (M): N 121.088 121.088 118.729 2.359 RESID 183 (M): HA 4.445 4.445 4.080 0.365 RESID 183 (M): C 175.545 175.545 175.823 -0.278 RESID 183 (M): CA 55.680 55.680 55.911 -0.231 RESID 183 (M): CB 32.971 32.971 32.871 0.100 RESID 183 (M): H 8.407 8.407 7.835 0.572 RESID 184 (D): N 121.533 121.533 118.720 2.813 RESID 184 (D): HA 4.610 4.610 4.337 0.273 RESID 184 (D): C 176.262 176.262 176.255 0.007 RESID 184 (D): CA 54.388 54.388 55.934 -1.546 RESID 184 (D): CB 41.339 41.339 40.759 0.580 RESID 184 (D): H 8.274 8.274 8.787 -0.513 RESID 185 (S): N 115.983 115.983 115.734 0.249 RESID 185 (S): HA 4.457 4.457 4.488 -0.031 RESID 185 (S): C 174.746 174.746 174.589 0.157 RESID 185 (S): CA 58.809 58.809 59.300 -0.491 RESID 185 (S): CB 63.859 63.859 64.038 -0.179 RESID 185 (S): H 8.207 8.207 8.676 -0.469 RESID 186 (S): N 118.113 118.113 116.504 1.609 RESID 186 (S): HA 4.454 4.454 4.564 -0.110 RESID 186 (S): C 175.037 175.037 173.172 1.865 RESID 186 (S): CA 59.085 59.085 58.635 0.450 RESID 186 (S): CB 63.729 63.729 62.842 0.887 RESID 186 (S): H 8.412 8.412 8.174 0.238 RESID 187 (I): N 122.109 122.109 117.412 4.697 RESID 187 (I): HA 4.100 4.100 4.645 -0.545 RESID 187 (I): C 176.356 176.356 175.210 1.146 RESID 187 (I): CA 62.299 62.299 60.452 1.847 RESID 187 (I): CB 38.038 38.038 40.708 -2.670 RESID 187 (I): H 8.251 8.251 7.479 0.772 RESID 188 (S): N 117.464 117.464 113.743 3.721 RESID 188 (S): HA 4.284 4.284 4.125 0.159 RESID 188 (S): C 175.196 175.196 175.543 -0.347 RESID 188 (S): CA 59.718 59.718 60.179 -0.461 RESID 188 (S): CB 63.585 63.585 62.144 1.441 RESID 188 (S): H 8.121 8.121 8.954 -0.833 RESID 189 (K): N 122.035 122.035 121.428 0.607 RESID 189 (K): HA 4.105 4.105 4.111 -0.006 RESID 189 (K): C 178.453 178.453 178.366 0.087 RESID 189 (K): CA 58.526 58.526 58.813 -0.287 RESID 189 (K): CB 32.401 32.401 32.207 0.194 RESID 189 (K): H 8.185 8.185 8.288 -0.103 RESID 190 (Q): N 119.706 119.706 118.458 1.248 RESID 190 (Q): HA 4.156 4.156 3.947 0.209 RESID 190 (Q): C 177.554 177.554 178.269 -0.715 RESID 190 (Q): CA 58.010 58.010 59.407 -1.397 RESID 190 (Q): CB 28.827 28.827 27.908 0.919 RESID 190 (Q): H 8.166 8.166 8.699 -0.533 RESID 191 (A): N 122.733 122.733 119.832 2.901 RESID 191 (A): HA 4.142 4.142 4.137 0.005 RESID 191 (A): C 178.843 178.843 179.792 -0.949 RESID 191 (A): CA 54.410 54.410 54.657 -0.247 RESID 191 (A): CB 18.632 18.632 17.905 0.727 RESID 191 (A): H 8.245 8.245 8.146 0.099 RESID 192 (L): N 117.872 117.872 119.147 -1.275 RESID 192 (L): HA 4.134 4.134 4.078 0.056 RESID 192 (L): C 178.558 178.558 179.029 -0.471 RESID 192 (L): CA 57.246 57.246 57.651 -0.405 RESID 192 (L): CB 41.748 41.748 42.135 -0.387 RESID 192 (L): H 8.054 8.054 7.624 0.430 RESID 193 (S): N 114.424 114.424 113.328 1.096 RESID 193 (S): HA 4.299 4.299 4.169 0.130 RESID 193 (S): C 176.327 176.327 177.026 -0.699 RESID 193 (S): CA 60.659 60.659 60.932 -0.273 RESID 193 (S): CB 63.268 63.268 63.010 0.258 RESID 193 (S): H 8.057 8.057 8.624 -0.567 RESID 194 (E): N 121.340 121.340 122.186 -0.846 RESID 194 (E): HA 4.230 4.230 3.947 0.283 RESID 194 (E): C 178.155 178.155 178.791 -0.636 RESID 194 (E): CA 58.121 58.121 59.504 -1.383 RESID 194 (E): CB 29.206 29.206 29.201 0.005 RESID 194 (E): H 8.039 8.039 8.313 -0.274 RESID 195 (I): N 119.134 119.134 119.412 -0.278 RESID 195 (I): HA 3.832 3.832 3.844 -0.012 RESID 195 (I): C 177.279 177.279 177.198 0.081 RESID 195 (I): CA 63.991 63.991 63.627 0.364 RESID 195 (I): CB 37.968 37.968 38.191 -0.224 RESID 195 (I): H 7.918 7.918 7.739 0.179 RESID 196 (E): N 119.823 119.823 120.453 -0.630 RESID 196 (E): HA 4.111 4.111 4.090 0.021 RESID 196 (E): C 178.239 178.239 177.683 0.556 RESID 196 (E): CA 58.518 58.518 58.521 -0.003 RESID 196 (E): CB 29.353 29.353 28.614 0.739 RESID 196 (E): H 8.159 8.159 8.434 -0.275 RESID 197 (T): N 112.638 112.638 114.874 -2.236 RESID 197 (T): HA 4.193 4.193 4.147 0.046 RESID 197 (T): C 175.843 175.843 176.697 -0.854 RESID 197 (T): CA 64.214 64.214 64.673 -0.459 RESID 197 (T): CB 69.353 69.353 68.424 0.929 RESID 197 (T): H 7.976 7.976 7.726 0.250 RESID 198 (R): N 120.624 120.624 119.811 0.813 RESID 198 (R): HA 4.492 4.492 4.004 0.488 RESID 198 (R): C 176.678 176.678 177.500 -0.822 RESID 198 (R): CA 56.393 56.393 58.719 -2.326 RESID 198 (R): CB 29.911 29.911 30.055 -0.145 RESID 198 (R): H 7.891 7.891 7.992 -0.101 RESID 199 (H): N 118.587 118.587 116.139 2.448 RESID 199 (H): HA 4.540 4.540 4.733 -0.193 RESID 199 (H): C 175.801 175.801 176.822 -1.021 RESID 199 (H): CA 57.741 57.741 57.495 0.246 RESID 199 (H): CB 28.876 28.876 31.409 -2.533 RESID 199 (H): H 8.004 8.004 7.325 0.679 RESID 200 (S): N 115.289 115.289 115.467 -0.178 RESID 200 (S): HA 4.170 4.170 4.111 0.059 RESID 200 (S): C 176.444 176.444 176.667 -0.223 RESID 200 (S): CA 61.444 61.444 62.332 -0.888 RESID 200 (S): CB 62.952 62.952 63.146 -0.194 RESID 200 (S): H 8.501 8.501 8.535 -0.034 RESID 201 (E): N 122.331 122.331 120.384 1.947 RESID 201 (E): HA 4.174 4.174 4.052 0.122 RESID 201 (E): C 178.089 178.089 178.953 -0.864 RESID 201 (E): CA 58.783 58.783 59.522 -0.739 RESID 201 (E): CB 28.655 28.655 29.251 -0.596 RESID 201 (E): H 8.724 8.724 7.763 0.961 RESID 202 (I): N 119.106 119.106 120.164 -1.058 RESID 202 (I): HA 3.789 3.789 3.784 0.005 RESID 202 (I): C 177.324 177.324 178.461 -1.137 RESID 202 (I): CA 64.184 64.184 63.762 0.422 RESID 202 (I): CB 37.524 37.524 36.690 0.834 RESID 202 (I): H 7.975 7.975 7.612 0.363 RESID 203 (I): N 119.885 119.885 119.905 -0.020 RESID 203 (I): HA 3.836 3.836 3.673 0.163 RESID 203 (I): C 178.007 178.007 178.443 -0.436 RESID 203 (I): CA 63.751 63.751 63.106 0.645 RESID 203 (I): CB 37.353 37.353 35.995 1.358 RESID 203 (I): H 7.705 7.705 7.769 -0.064 RESID 204 (K): N 119.918 119.918 120.183 -0.265 RESID 204 (K): HA 4.160 4.160 3.923 0.237 RESID 204 (K): C 179.452 179.452 179.216 0.236 RESID 204 (K): CA 59.072 59.072 60.129 -1.057 RESID 204 (K): CB 32.297 32.297 32.473 -0.176 RESID 204 (K): H 7.602 7.602 8.370 -0.768 RESID 205 (L): N 120.968 120.968 119.507 1.461 RESID 205 (L): HA 4.143 4.143 4.017 0.126 RESID 205 (L): C 178.426 178.426 179.374 -0.948 RESID 205 (L): CA 57.684 57.684 58.083 -0.399 RESID 205 (L): CB 41.765 41.765 41.061 0.704 RESID 205 (L): H 8.002 8.002 8.463 -0.461 RESID 206 (E): N 118.707 118.707 118.585 0.122 RESID 206 (E): HA 3.822 3.822 3.867 -0.045 RESID 206 (E): C 178.165 178.165 179.303 -1.138 RESID 206 (E): CA 60.003 60.003 59.944 0.059 RESID 206 (E): CB 28.634 28.634 29.267 -0.633 RESID 206 (E): H 8.499 8.499 7.956 0.543 RESID 207 (N): N 116.838 116.838 118.069 -1.231 RESID 207 (N): HA 4.505 4.505 4.492 0.013 RESID 207 (N): C 177.590 177.590 178.034 -0.444 RESID 207 (N): CA 55.969 55.969 55.917 0.052 RESID 207 (N): CB 38.386 38.386 38.494 -0.108 RESID 207 (N): H 8.361 8.361 8.139 0.222 RESID 208 (S): N 116.901 116.901 115.311 1.590 RESID 208 (S): HA 4.383 4.383 4.274 0.109 RESID 208 (S): C 175.599 175.599 176.328 -0.729 RESID 208 (S): CA 62.212 62.212 61.609 0.603 RESID 208 (S): CB 63.469 63.469 62.973 0.496 RESID 208 (S): H 8.095 8.095 8.498 -0.403 RESID 209 (I): N 120.945 120.945 122.854 -1.909 RESID 209 (I): HA 3.782 3.782 3.831 -0.049 RESID 209 (I): C 177.524 177.524 177.975 -0.451 RESID 209 (I): CA 64.398 64.398 64.473 -0.075 RESID 209 (I): CB 37.161 37.161 37.948 -0.787 RESID 209 (I): H 8.060 8.060 7.724 0.336 RESID 210 (R): N 120.846 120.846 118.390 2.456 RESID 210 (R): HA 3.996 3.996 4.140 -0.144 RESID 210 (R): C 178.482 178.482 178.876 -0.394 RESID 210 (R): CA 59.779 59.779 59.431 0.348 RESID 210 (R): CB 29.646 29.646 30.029 -0.383 RESID 210 (R): H 8.074 8.074 7.573 0.501 RESID 211 (E): N 118.024 118.024 120.737 -2.713 RESID 211 (E): HA 4.189 4.189 4.263 -0.074 RESID 211 (E): C 179.010 179.010 178.465 0.545 RESID 211 (E): CA 58.833 58.833 58.899 -0.066 RESID 211 (E): CB 28.961 28.961 29.946 -0.985 RESID 211 (E): H 8.035 8.035 8.012 0.023 RESID 212 (L): N 119.851 119.851 119.596 0.255 RESID 212 (L): HA 4.195 4.195 4.065 0.130 RESID 212 (L): C 177.894 177.894 179.097 -1.203 RESID 212 (L): CA 57.187 57.187 58.114 -0.926 RESID 212 (L): CB 41.907 41.907 41.787 0.120 RESID 212 (L): H 8.082 8.082 8.008 0.074 RESID 213 (H): N 117.539 117.539 119.014 -1.475 RESID 213 (H): HA 4.072 4.072 4.074 -0.002 RESID 213 (H): C 176.235 176.235 177.191 -0.956 RESID 213 (H): CA 60.076 60.076 60.923 -0.847 RESID 213 (H): CB 28.658 28.658 29.662 -1.004 RESID 213 (H): H 8.393 8.393 7.825 0.568 RESID 214 (D): N 119.438 119.438 119.775 -0.337 RESID 214 (D): HA 4.318 4.318 4.087 0.231 RESID 214 (D): C 177.999 177.999 178.684 -0.685 RESID 214 (D): CA 57.348 57.348 57.341 0.007 RESID 214 (D): CB 39.758 39.758 40.673 -0.915 RESID 214 (D): H 8.506 8.506 7.835 0.671 RESID 215 (M): N 119.774 119.774 119.751 0.023 RESID 215 (M): HA 4.229 4.229 4.124 0.105 RESID 215 (M): C 178.255 178.255 178.200 0.055 RESID 215 (M): CA 58.675 58.675 59.557 -0.882 RESID 215 (M): CB 32.770 32.770 32.361 0.409 RESID 215 (M): H 8.097 8.097 8.053 0.044 RESID 216 (F): N 118.344 118.344 120.370 -2.026 RESID 216 (F): HA 4.246 4.246 4.000 0.246 RESID 216 (F): C 177.330 177.330 177.476 -0.146 RESID 216 (F): CA 61.052 61.052 61.822 -0.770 RESID 216 (F): CB 38.761 38.761 38.856 -0.095 RESID 216 (F): H 8.257 8.257 8.242 0.015 RESID 217 (M): N 117.467 117.467 114.779 2.688 RESID 217 (M): HA 4.229 4.229 4.222 0.007 RESID 217 (M): C 178.469 178.469 177.474 0.995 RESID 217 (M): CA 57.564 57.564 56.938 0.626 RESID 217 (M): CB 30.952 30.952 31.354 -0.402 RESID 217 (M): H 8.094 8.094 8.300 -0.206 RESID 218 (D): N 119.458 119.458 120.729 -1.271 RESID 218 (D): HA 4.508 4.508 4.411 0.097 RESID 218 (D): C 178.501 178.501 178.854 -0.353 RESID 218 (D): CA 56.393 56.393 57.110 -0.717 RESID 218 (D): CB 40.027 40.027 40.341 -0.314 RESID 218 (D): H 8.007 8.007 8.158 -0.151 RESID 219 (M): N 119.113 119.113 118.619 0.494 RESID 219 (M): HA 4.185 4.185 4.136 0.049 RESID 219 (M): C 177.469 177.469 177.819 -0.350 RESID 219 (M): CA 57.982 57.982 57.418 0.564 RESID 219 (M): CB 32.437 32.437 31.610 0.827 RESID 219 (M): H 8.013 8.013 8.603 -0.590 RESID 220 (A): N 121.361 121.361 122.100 -0.739 RESID 220 (A): HA 3.911 3.911 3.940 -0.029 RESID 220 (A): C 179.099 179.099 179.518 -0.419 RESID 220 (A): CA 55.165 55.165 54.664 0.501 RESID 220 (A): CB 18.042 18.042 17.797 0.245 RESID 220 (A): H 8.349 8.349 7.615 0.734 RESID 221 (M): N 114.957 114.957 118.962 -4.005 RESID 221 (M): HA 4.245 4.245 4.078 0.167 RESID 221 (M): C 178.381 178.381 178.275 0.106 RESID 221 (M): CA 57.652 57.652 59.398 -1.746 RESID 221 (M): CB 32.256 32.256 32.467 -0.211 RESID 221 (M): H 7.872 7.872 8.260 -0.388 RESID 222 (L): N 120.635 120.635 118.831 1.804 RESID 222 (L): HA 4.198 4.198 4.213 -0.015 RESID 222 (L): C 178.808 178.808 179.138 -0.330 RESID 222 (L): CA 57.339 57.339 57.283 0.056 RESID 222 (L): CB 42.080 42.080 40.996 1.084 RESID 222 (L): H 7.777 7.777 7.856 -0.079 RESID 223 (V): N 116.988 116.988 117.067 -0.079 RESID 223 (V): HA 3.782 3.782 3.569 0.213 RESID 223 (V): C 177.088 177.088 178.286 -1.198 RESID 223 (V): CA 64.764 64.764 66.048 -1.284 RESID 223 (V): CB 31.934 31.934 32.076 -0.142 RESID 223 (V): H 7.858 7.858 7.849 0.009 RESID 224 (E): N 118.582 118.582 118.925 -0.343 RESID 224 (E): HA 4.133 4.133 4.191 -0.058 RESID 224 (E): C 177.274 177.274 178.227 -0.953 RESID 224 (E): CA 57.739 57.739 58.825 -1.086 RESID 224 (E): CB 28.961 28.961 29.784 -0.823 RESID 224 (E): H 8.081 8.081 7.994 0.087 RESID 225 (S): N 113.004 113.004 116.096 -3.092 RESID 225 (S): HA 4.498 4.498 4.317 0.181 RESID 225 (S): C 174.990 174.990 175.890 -0.900 RESID 225 (S): CA 59.224 59.224 60.943 -1.719 RESID 225 (S): CB 63.845 63.845 63.482 0.363 RESID 225 (S): H 7.871 7.871 8.284 -0.413 RESID 226 (Q): N 121.028 121.028 120.411 0.617 RESID 226 (Q): HA 4.487 4.487 4.570 -0.083 RESID 226 (Q): C 176.567 176.567 177.890 -1.323 RESID 226 (Q): CA 55.489 55.489 55.285 0.204 RESID 226 (Q): CB 28.198 28.198 29.754 -1.556 RESID 226 (Q): H 8.023 8.023 7.768 0.255 RESID 227 (G): N 108.578 108.578 109.542 -0.964 RESID 227 (G): C 175.181 175.181 175.554 -0.373 RESID 227 (G): CA 47.163 47.163 47.307 -0.144 RESID 227 (G): H 8.227 8.227 8.065 0.162 RESID 228 (E): N 120.335 120.335 121.081 -0.746 RESID 228 (E): HA 4.240 4.240 3.955 0.285 RESID 228 (E): C 178.110 178.110 178.659 -0.549 RESID 228 (E): CA 58.371 58.371 59.233 -0.862 RESID 228 (E): CB 29.022 29.022 29.407 -0.386 RESID 228 (E): H 8.439 8.439 8.334 0.105 RESID 229 (M): N 118.999 118.999 117.707 1.292 RESID 229 (M): HA 4.264 4.264 4.232 0.032 RESID 229 (M): C 177.966 177.966 178.986 -1.020 RESID 229 (M): CA 57.836 57.836 58.769 -0.933 RESID 229 (M): CB 32.542 32.542 33.038 -0.496 RESID 229 (M): H 8.063 8.063 8.438 -0.375 RESID 230 (I): N 118.926 118.926 120.721 -1.795 RESID 230 (I): HA 3.724 3.724 3.684 0.040 RESID 230 (I): C 177.199 177.199 178.374 -1.175 RESID 230 (I): CA 64.318 64.318 63.130 1.188 RESID 230 (I): CB 36.634 36.634 35.796 0.838 RESID 230 (I): H 8.094 8.094 7.654 0.440 RESID 231 (D): N 120.142 120.142 120.645 -0.503 RESID 231 (D): HA 4.402 4.402 4.331 0.071 RESID 231 (D): C 178.376 178.376 178.814 -0.438 RESID 231 (D): CA 57.251 57.251 57.676 -0.425 RESID 231 (D): CB 40.576 40.576 40.324 0.252 RESID 231 (D): H 8.017 8.017 8.556 -0.539 RESID 232 (R): N 118.772 118.772 119.179 -0.407 RESID 232 (R): HA 4.182 4.182 4.096 0.086 RESID 232 (R): C 179.319 179.319 178.925 0.394 RESID 232 (R): CA 58.325 58.325 58.474 -0.149 RESID 232 (R): CB 29.957 29.957 29.708 0.249 RESID 232 (R): H 7.867 7.867 7.721 0.146 RESID 233 (I): N 121.049 121.049 120.720 0.329 RESID 233 (I): HA 3.782 3.782 3.807 -0.025 RESID 233 (I): C 177.345 177.345 176.900 0.445 RESID 233 (I): CA 65.316 65.316 64.194 1.123 RESID 233 (I): CB 36.915 36.915 37.935 -1.020 RESID 233 (I): H 8.350 8.350 8.486 -0.136 RESID 234 (E): N 119.447 119.447 119.670 -0.223 RESID 234 (E): HA 3.838 3.838 3.936 -0.098 RESID 234 (E): C 177.650 177.650 179.032 -1.382 RESID 234 (E): CA 59.954 59.954 59.707 0.247 RESID 234 (E): CB 28.443 28.443 29.481 -1.038 RESID 234 (E): H 8.631 8.631 8.403 0.228 RESID 235 (Y): N 118.498 118.498 118.498 0.000 RESID 235 (Y): HA 4.268 4.268 4.220 0.048 RESID 235 (Y): C 177.696 177.696 177.987 -0.291 RESID 235 (Y): CA 60.773 60.773 61.005 -0.232 RESID 235 (Y): CB 38.560 38.560 37.850 0.710 RESID 235 (Y): H 8.256 8.256 7.895 0.361 RESID 236 (N): N 117.951 117.951 118.396 -0.445 RESID 236 (N): HA 4.470 4.470 4.457 0.013 RESID 236 (N): C 177.240 177.240 176.991 0.249 RESID 236 (N): CA 56.520 56.520 56.349 0.171 RESID 236 (N): CB 39.307 39.307 38.635 0.673 RESID 236 (N): H 8.006 8.006 7.567 0.439 RESID 237 (V): N 120.125 120.125 119.822 0.303 RESID 237 (V): HA 3.644 3.644 3.649 -0.005 RESID 237 (V): C 177.249 177.249 177.656 -0.407 RESID 237 (V): CA 66.947 66.947 66.478 0.469 RESID 237 (V): CB 31.552 31.552 31.259 0.293 RESID 237 (V): H 8.610 8.610 8.466 0.144 RESID 238 (E): N 118.970 118.970 118.429 0.541 RESID 238 (E): HA 3.847 3.847 3.855 -0.008 RESID 238 (E): C 178.608 178.608 179.037 -0.429 RESID 238 (E): CA 59.901 59.901 59.888 0.013 RESID 238 (E): CB 28.611 28.611 29.065 -0.454 RESID 238 (E): H 8.418 8.418 8.042 0.376 RESID 239 (H): N 115.486 115.486 119.188 -3.702 RESID 239 (H): HA 4.426 4.426 4.326 0.100 RESID 239 (H): C 176.835 176.835 177.082 -0.247 RESID 239 (H): CA 58.269 58.269 58.901 -0.632 RESID 239 (H): CB 28.448 28.448 29.837 -1.389 RESID 239 (H): H 7.990 7.990 7.589 0.401 RESID 240 (A): N 123.105 123.105 120.484 2.621 RESID 240 (A): HA 4.162 4.162 4.108 0.054 RESID 240 (A): C 178.613 178.613 180.109 -1.496 RESID 240 (A): CA 55.386 55.386 54.791 0.595 RESID 240 (A): CB 18.592 18.592 18.174 0.418 RESID 240 (A): H 8.147 8.147 7.734 0.413 RESID 241 (V): N 117.142 117.142 119.148 -2.006 RESID 241 (V): HA 3.505 3.505 3.733 -0.228 RESID 241 (V): C 177.530 177.530 177.586 -0.056 RESID 241 (V): CA 66.823 66.823 66.652 0.171 RESID 241 (V): CB 31.286 31.286 31.634 -0.348 RESID 241 (V): H 8.273 8.273 8.143 0.130 RESID 242 (D): N 118.787 118.787 120.821 -2.034 RESID 242 (D): HA 4.334 4.334 4.297 0.037 RESID 242 (D): C 178.056 178.056 178.513 -0.457 RESID 242 (D): CA 57.492 57.492 57.782 -0.290 RESID 242 (D): CB 40.844 40.844 40.944 -0.100 RESID 242 (D): H 7.979 7.979 8.375 -0.396 RESID 243 (Y): N 118.780 118.780 119.346 -0.566 RESID 243 (Y): HA 4.053 4.053 4.120 -0.067 RESID 243 (Y): C 178.107 178.107 178.015 0.092 RESID 243 (Y): CA 61.771 61.771 61.711 0.060 RESID 243 (Y): CB 38.716 38.716 38.655 0.061 RESID 243 (Y): H 7.899 7.899 7.835 0.064 RESID 244 (V): N 118.576 118.576 117.013 1.563 RESID 244 (V): HA 3.515 3.515 3.675 -0.160 RESID 244 (V): C 177.290 177.290 178.262 -0.972 RESID 244 (V): CA 66.748 66.748 66.597 0.151 RESID 244 (V): CB 31.458 31.458 31.160 0.298 RESID 244 (V): H 8.168 8.168 7.947 0.221 RESID 245 (E): N 118.259 118.259 120.026 -1.767 RESID 245 (E): HA 3.859 3.859 3.976 -0.117 RESID 245 (E): C 178.882 178.882 178.644 0.238 RESID 245 (E): CA 59.836 59.836 59.891 -0.055 RESID 245 (E): CB 28.159 28.159 29.421 -1.262 RESID 245 (E): H 8.660 8.660 8.234 0.426 RESID 246 (R): N 118.067 118.067 118.191 -0.124 RESID 246 (R): HA 4.025 4.025 4.124 -0.099 RESID 246 (R): C 177.943 177.943 176.796 1.147 RESID 246 (R): CA 58.811 58.811 57.377 1.434 RESID 246 (R): CB 30.026 30.026 30.051 -0.025 RESID 246 (R): H 7.939 7.939 8.074 -0.135 RESID 247 (A): N 121.118 121.118 120.108 1.010 RESID 247 (A): HA 4.130 4.130 4.171 -0.041 RESID 247 (A): C 179.284 179.284 179.221 0.063 RESID 247 (A): CA 54.422 54.422 53.589 0.833 RESID 247 (A): CB 18.630 18.630 19.668 -1.038 RESID 247 (A): H 7.864 7.864 7.619 0.245 RESID 248 (V): HA 4.133 4.133 3.653 0.480 RESID 248 (V): C 176.226 176.226 177.281 -1.055 RESID 248 (V): CA 62.809 62.809 65.688 -2.879 RESID 248 (V): CB 32.530 32.530 31.654 0.876 RESID 248 (V): H 7.795 7.795 8.699 -0.904 RESID 249 (S): N 115.834 115.834 114.773 1.061 RESID 249 (S): HA 4.388 4.388 4.157 0.231 RESID 249 (S): C 174.487 174.487 175.535 -1.048 RESID 249 (S): CA 59.228 59.228 61.163 -1.935 RESID 249 (S): CB 63.749 63.749 62.457 1.292 RESID 249 (S): H 7.763 7.763 7.975 -0.212 RESID 250 (D): N 121.506 121.506 121.795 -0.289 RESID 250 (D): HA 4.386 4.386 4.576 -0.190 RESID 250 (D): C 177.084 177.084 178.197 -1.113 RESID 250 (D): CA 54.533 54.533 56.617 -2.084 RESID 250 (D): CB 41.098 41.098 40.870 0.228 RESID 250 (D): H 8.323 8.323 8.326 -0.003 RESID 251 (T): N 114.645 114.645 111.296 3.349 RESID 251 (T): HA 4.194 4.194 4.304 -0.111 RESID 251 (T): C 175.317 175.317 176.019 -0.702 RESID 251 (T): CA 63.430 63.430 63.224 0.206 RESID 251 (T): CB 69.285 69.285 69.085 0.200 RESID 251 (T): H 8.037 8.037 7.675 0.362 RESID 252 (K): N 121.703 121.703 121.412 0.291 RESID 252 (K): HA 4.192 4.192 3.885 0.307 RESID 252 (K): C 177.074 177.074 176.804 0.270 RESID 252 (K): CA 57.401 57.401 58.933 -1.532 RESID 252 (K): CB 32.143 32.143 32.614 -0.471 RESID 252 (K): H 8.234 8.234 7.634 0.600 RESID 253 (K): N 119.499 119.499 114.135 5.364 RESID 253 (K): HA 4.213 4.213 3.946 0.267 RESID 253 (K): C 176.337 176.337 175.243 1.094 RESID 253 (K): CA 57.015 57.015 57.535 -0.520 RESID 253 (K): CB 32.840 32.840 31.930 0.910 RESID 253 (K): H 7.880 7.880 8.391 -0.511 RESID 254 (A): N 123.231 123.231 118.367 4.864 RESID 254 (A): HA 4.285 4.285 4.416 -0.131 RESID 254 (A): C 177.856 177.856 175.677 2.179 RESID 254 (A): CA 52.979 52.979 52.226 0.753 RESID 254 (A): CB 19.004 19.004 19.800 -0.796 RESID 254 (A): H 8.020 8.020 7.734 0.286 RESID 255 (V): N 117.933 117.933 119.269 -1.336 RESID 255 (V): HA 4.008 4.008 4.153 -0.145 RESID 255 (V): C 176.379 176.379 176.073 0.306 RESID 255 (V): CA 62.951 62.951 62.330 0.621 RESID 255 (V): CB 32.572 32.572 32.839 -0.267 RESID 255 (V): H 7.882 7.882 8.159 -0.277 RESID 256 (K): N 122.825 122.825 118.853 3.972 RESID 256 (K): HA 4.188 4.188 4.015 0.173 RESID 256 (K): C 176.537 176.537 175.720 0.817 RESID 256 (K): CA 57.037 57.037 58.620 -1.583 RESID 256 (K): CB 32.665 32.665 32.013 0.652 RESID 256 (K): H 8.109 8.109 7.925 0.184 RESID 257 (Y): N 119.393 119.393 118.078 1.315 RESID 257 (Y): HA 4.529 4.529 4.496 0.033 RESID 257 (Y): C 175.850 175.850 173.753 2.097 RESID 257 (Y): CA 58.124 58.124 57.434 0.689 RESID 257 (Y): CB 38.603 38.603 40.353 -1.750 RESID 257 (Y): H 7.921 7.921 8.044 -0.123 RESID 258 (Q): N 120.883 120.883 120.434 0.449 RESID 258 (Q): HA 4.276 4.276 4.782 -0.506 RESID 258 (Q): C 176.209 176.209 174.305 1.904 RESID 258 (Q): CA 56.411 56.411 55.429 0.981 RESID 258 (Q): CB 29.223 29.223 31.605 -2.381 RESID 258 (Q): H 8.122 8.122 8.664 -0.542 RESID 259 (S): N 116.610 116.610 115.512 1.098 RESID 259 (S): HA 4.401 4.401 4.680 -0.279 RESID 259 (S): C 175.485 175.485 175.329 0.156 RESID 259 (S): CA 58.908 58.908 57.678 1.230 RESID 259 (S): CB 63.212 63.212 64.442 -1.230 RESID 259 (S): H 8.243 8.243 8.221 0.022 RESID 260 (K): N 123.792 123.792 123.044 0.748 RESID 260 (K): HA 4.155 4.155 4.038 0.117 RESID 260 (K): C 177.812 177.812 178.474 -0.662 RESID 260 (K): CA 58.295 58.295 59.393 -1.098 RESID 260 (K): CB 31.823 31.823 32.085 -0.262 RESID 260 (K): H 8.459 8.459 8.485 -0.026 RESID 261 (A): N 122.222 122.222 120.337 1.885 RESID 261 (A): HA 4.190 4.190 4.107 0.083 RESID 261 (A): C 179.093 179.093 179.369 -0.276 RESID 261 (A): CA 54.348 54.348 54.393 -0.045 RESID 261 (A): CB 18.713 18.713 18.011 0.702 RESID 261 (A): H 8.127 8.127 8.316 -0.189 RESID 262 (R): N 119.361 119.361 118.380 0.981 RESID 262 (R): HA 4.044 4.044 4.044 -0.000 RESID 262 (R): C 177.637 177.637 178.370 -0.733 RESID 262 (R): CA 58.982 58.982 59.283 -0.302 RESID 262 (R): CB 29.255 29.255 30.270 -1.015 RESID 262 (R): H 7.981 7.981 8.314 -0.333 RESID 263 (R): N 118.635 118.635 118.398 0.237 RESID 263 (R): HA 3.881 3.881 4.160 -0.279 RESID 263 (R): C 177.705 177.705 178.789 -1.084 RESID 263 (R): CA 59.421 59.421 58.293 1.128 RESID 263 (R): CB 29.195 29.195 29.853 -0.658 RESID 263 (R): H 8.134 8.134 7.846 0.288 RESID 264 (K): N 118.667 118.667 118.510 0.157 RESID 264 (K): HA 3.953 3.953 4.194 -0.241 RESID 264 (K): C 177.731 177.731 178.428 -0.697 RESID 264 (K): CA 59.864 59.864 58.099 1.765 RESID 264 (K): CB 32.175 32.175 32.189 -0.014 RESID 264 (K): H 7.935 7.935 7.757 0.178 RESID 265 (K): N 117.648 117.648 120.398 -2.750 RESID 265 (K): HA 3.873 3.873 4.043 -0.170 RESID 265 (K): C 178.066 178.066 178.788 -0.722 RESID 265 (K): CA 60.158 60.158 59.266 0.892 RESID 265 (K): CB 32.371 32.371 31.925 0.446 RESID 265 (K): H 7.796 7.796 7.509 0.287 RESID 266 (I): N 117.163 117.163 116.712 0.451 RESID 266 (I): HA 3.583 3.583 3.794 -0.211 RESID 266 (I): C 177.318 177.318 176.999 0.319 RESID 266 (I): CA 65.301 65.301 64.764 0.537 RESID 266 (I): CB 36.677 36.677 37.844 -1.167 RESID 266 (I): H 8.130 8.130 7.673 0.457 RESID 267 (M): N 118.117 118.117 117.306 0.811 RESID 267 (M): HA 4.017 4.017 4.361 -0.344 RESID 267 (M): C 178.209 178.209 177.376 0.833 RESID 267 (M): CA 59.376 59.376 56.644 2.732 RESID 267 (M): CB 31.688 31.688 32.764 -1.076 RESID 267 (M): H 8.254 8.254 7.678 0.576 RESID 268 (I): N 119.181 119.181 117.747 1.434 RESID 268 (I): HA 3.564 3.564 3.851 -0.287 RESID 268 (I): C 177.990 177.990 177.840 0.150 RESID 268 (I): CA 66.043 66.043 64.225 1.819 RESID 268 (I): CB 37.361 37.361 38.644 -1.283 RESID 268 (I): H 8.283 8.283 7.943 0.340 RESID 269 (I): N 120.276 120.276 120.550 -0.274 RESID 269 (I): HA 3.547 3.547 3.848 -0.301 RESID 269 (I): C 177.703 177.703 178.094 -0.391 RESID 269 (I): CA 66.263 66.263 63.812 2.451 RESID 269 (I): CB 37.391 37.391 36.384 1.007 RESID 269 (I): H 8.194 8.194 8.607 -0.413 RESID 270 (I): N 118.447 118.447 119.631 -1.184 RESID 270 (I): HA 3.518 3.518 3.686 -0.168 RESID 270 (I): C 177.667 177.667 178.469 -0.802 RESID 270 (I): CA 66.082 66.082 64.620 1.462 RESID 270 (I): CB 37.342 37.342 37.302 0.040 RESID 270 (I): H 8.563 8.563 7.807 0.756 RESID 271 (C): N 116.817 116.817 119.213 -2.396 RESID 271 (C): HA 3.974 3.974 4.195 -0.221 RESID 271 (C): C 176.414 176.414 176.544 -0.130 RESID 271 (C): CA 64.957 64.957 63.034 1.923 RESID 271 (C): CB 26.969 26.969 27.897 -0.928 RESID 271 (C): H 8.247 8.247 7.422 0.825 RESID 272 (C): N 116.793 116.793 120.423 -3.630 RESID 272 (C): HA 3.992 3.992 3.957 0.035 RESID 272 (C): C 176.377 176.377 176.862 -0.485 RESID 272 (C): CA 64.853 64.853 65.070 -0.218 RESID 272 (C): CB 26.896 26.896 27.595 -0.699 RESID 272 (C): H 8.268 8.268 8.112 0.156 RESID 273 (V): N 119.529 119.529 119.292 0.237 RESID 273 (V): HA 3.508 3.508 3.622 -0.114 RESID 273 (V): C 177.196 177.196 177.444 -0.248 RESID 273 (V): CA 66.849 66.849 66.485 0.364 RESID 273 (V): CB 31.230 31.230 31.866 -0.635 RESID 273 (V): H 8.281 8.281 8.274 0.007 RESID 274 (I): N 118.463 118.463 119.854 -1.391 RESID 274 (I): HA 3.539 3.539 3.718 -0.179 RESID 274 (I): C 177.642 177.642 177.726 -0.084 RESID 274 (I): CA 65.645 65.645 64.758 0.887 RESID 274 (I): CB 36.918 36.918 38.100 -1.182 RESID 274 (I): H 8.187 8.187 7.811 0.376 RESID 275 (L): N 118.477 118.477 120.427 -1.950 RESID 275 (L): HA 3.965 3.965 3.905 0.060 RESID 275 (L): C 178.758 178.758 179.207 -0.449 RESID 275 (L): CA 58.358 58.358 58.524 -0.166 RESID 275 (L): CB 41.568 41.568 41.001 0.567 RESID 275 (L): H 8.348 8.348 8.674 -0.326 RESID 276 (G): N 106.439 106.439 105.139 1.300 RESID 276 (G): C 174.680 174.680 176.492 -1.812 RESID 276 (G): CA 47.573 47.573 46.856 0.717 RESID 276 (G): H 8.625 8.625 7.785 0.840 RESID 277 (I): N 121.388 121.388 122.475 -1.087 RESID 277 (I): HA 3.635 3.635 3.986 -0.351 RESID 277 (I): C 178.896 178.896 177.702 1.194 RESID 277 (I): CA 65.852 65.852 62.854 2.998 RESID 277 (I): CB 37.514 37.514 37.763 -0.249 RESID 277 (I): H 8.432 8.432 7.990 0.442 RESID 278 (I): N 122.150 122.150 121.432 0.718 RESID 278 (I): HA 3.583 3.583 3.713 -0.130 RESID 278 (I): C 179.111 179.111 178.876 0.235 RESID 278 (I): CA 66.047 66.047 64.964 1.083 RESID 278 (I): CB 37.667 37.667 36.742 0.925 RESID 278 (I): H 8.409 8.409 8.417 -0.008 RESID 279 (I): N 121.749 121.749 120.121 1.628 RESID 279 (I): HA 3.571 3.571 3.702 -0.131 RESID 279 (I): C 177.834 177.834 177.539 0.295 RESID 279 (I): CA 66.021 66.021 65.086 0.935 RESID 279 (I): CB 37.514 37.514 37.939 -0.425 RESID 279 (I): H 8.880 8.880 7.466 1.414 RESID 280 (A): N 121.381 121.381 120.232 1.149 RESID 280 (A): HA 3.922 3.922 4.024 -0.102 RESID 280 (A): C 179.122 179.122 179.245 -0.123 RESID 280 (A): CA 55.524 55.524 54.975 0.548 RESID 280 (A): CB 18.533 18.533 17.840 0.693 RESID 280 (A): H 8.828 8.828 7.877 0.951 RESID 281 (S): N 110.877 110.877 115.277 -4.400 RESID 281 (S): HA 4.189 4.189 4.178 0.011 RESID 281 (S): C 175.311 175.311 176.643 -1.332 RESID 281 (S): CA 61.913 61.913 62.344 -0.431 RESID 281 (S): CB 63.680 63.680 62.743 0.937 RESID 281 (S): H 8.223 8.223 8.150 0.073 RESID 282 (T): N 114.883 114.883 118.069 -3.186 RESID 282 (T): HA 4.222 4.222 3.792 0.430 RESID 282 (T): C 176.463 176.463 176.510 -0.047 RESID 282 (T): CA 64.916 64.916 65.560 -0.644 RESID 282 (T): CB 69.227 69.227 68.601 0.626 RESID 282 (T): H 7.854 7.854 7.666 0.188 RESID 283 (I): N 119.990 119.990 117.735 2.255 RESID 283 (I): HA 4.060 4.060 4.060 0.000 RESID 283 (I): C 176.934 176.934 177.074 -0.140 RESID 283 (I): CA 63.229 63.229 61.683 1.546 RESID 283 (I): CB 37.993 37.993 37.850 0.143 RESID 283 (I): H 8.222 8.222 7.529 0.693 RESID 284 (G): N 106.405 106.405 107.490 -1.085 RESID 284 (G): C 174.100 174.100 175.706 -1.606 RESID 284 (G): CA 46.073 46.073 45.397 0.676 RESID 284 (G): H 8.116 8.116 7.760 0.356 RESID 285 (G): N 106.212 106.212 110.102 -3.890 RESID 285 (G): C 175.550 175.550 175.636 -0.086 RESID 285 (G): CA 46.052 46.052 45.357 0.695 RESID 285 (G): H 7.845 7.845 8.095 -0.250 RESID 286 (I): N 117.370 117.370 118.907 -1.537 RESID 286 (I): HA 3.849 3.849 4.009 -0.160 RESID 286 (I): C 175.376 175.376 176.895 -1.519 RESID 286 (I): CA 63.071 63.071 62.763 0.308 RESID 286 (I): CB 38.006 38.006 38.098 -0.092 RESID 286 (I): H 7.720 7.720 7.900 -0.180 RESID 287 (F): N 117.041 117.041 118.862 -1.821 RESID 287 (F): HA 4.708 4.708 4.519 0.189 RESID 287 (F): C 175.096 175.096 176.610 -1.514 RESID 287 (F): CA 57.297 57.297 58.459 -1.162 RESID 287 (F): CB 39.358 39.358 38.667 0.691 RESID 287 (F): H 8.079 8.079 8.406 -0.327 N HA C CA CB H RESID 182 (H): ----- -0.005 -0.811 0.037 -0.632 ----- RESID 183 (M): 2.359 0.365 -0.278 -0.231 0.100 0.572 RESID 184 (D): 2.813 0.273 0.007 -1.546 0.580 -0.513 RESID 185 (S): 0.249 -0.031 0.157 -0.491 -0.179 -0.469 RESID 186 (S): 1.609 -0.110 1.865 0.450 0.887 0.238 RESID 187 (I): 4.697 -0.545 1.146 1.847 -2.670 0.772 RESID 188 (S): 3.721 0.159 -0.347 -0.461 1.441 -0.833 RESID 189 (K): 0.607 -0.006 0.087 -0.287 0.194 -0.103 RESID 190 (Q): 1.248 0.209 -0.715 -1.397 0.919 -0.533 RESID 191 (A): 2.901 0.005 -0.949 -0.247 0.727 0.099 RESID 192 (L): -1.275 0.056 -0.471 -0.405 -0.387 0.430 RESID 193 (S): 1.096 0.130 -0.699 -0.273 0.258 -0.567 RESID 194 (E): -0.846 0.283 -0.636 -1.383 0.005 -0.274 RESID 195 (I): -0.278 -0.012 0.081 0.364 -0.224 0.179 RESID 196 (E): -0.630 0.021 0.556 -0.003 0.739 -0.275 RESID 197 (T): -2.236 0.046 -0.854 -0.459 0.929 0.250 RESID 198 (R): 0.813 0.488 -0.822 -2.326 -0.145 -0.101 RESID 199 (H): 2.448 -0.193 -1.021 0.246 -2.533 0.679 RESID 200 (S): -0.178 0.059 -0.223 -0.888 -0.194 -0.034 RESID 201 (E): 1.947 0.122 -0.864 -0.739 -0.596 0.961 RESID 202 (I): -1.058 0.005 -1.137 0.422 0.834 0.363 RESID 203 (I): -0.020 0.163 -0.436 0.645 1.358 -0.064 RESID 204 (K): -0.265 0.237 0.236 -1.057 -0.176 -0.768 RESID 205 (L): 1.461 0.126 -0.948 -0.399 0.704 -0.461 RESID 206 (E): 0.122 -0.045 -1.138 0.059 -0.633 0.543 RESID 207 (N): -1.231 0.013 -0.444 0.052 -0.108 0.222 RESID 208 (S): 1.590 0.109 -0.729 0.603 0.496 -0.403 RESID 209 (I): -1.909 -0.049 -0.451 -0.075 -0.787 0.336 RESID 210 (R): 2.456 -0.144 -0.394 0.348 -0.383 0.501 RESID 211 (E): -2.713 -0.074 0.545 -0.066 -0.985 0.023 RESID 212 (L): 0.255 0.130 -1.203 -0.926 0.120 0.074 RESID 213 (H): -1.475 -0.002 -0.956 -0.847 -1.004 0.568 RESID 214 (D): -0.337 0.231 -0.685 0.007 -0.915 0.671 RESID 215 (M): 0.023 0.105 0.055 -0.882 0.409 0.044 RESID 216 (F): -2.026 0.246 -0.146 -0.770 -0.095 0.015 RESID 217 (M): 2.688 0.007 0.995 0.626 -0.402 -0.206 RESID 218 (D): -1.271 0.097 -0.353 -0.717 -0.314 -0.151 RESID 219 (M): 0.494 0.049 -0.350 0.564 0.827 -0.590 RESID 220 (A): -0.739 -0.029 -0.419 0.501 0.245 0.734 RESID 221 (M): -4.005 0.167 0.106 -1.746 -0.211 -0.388 RESID 222 (L): 1.804 -0.015 -0.330 0.056 1.084 -0.079 RESID 223 (V): -0.079 0.213 -1.198 -1.284 -0.142 0.009 RESID 224 (E): -0.343 -0.058 -0.953 -1.086 -0.823 0.087 RESID 225 (S): -3.092 0.181 -0.900 -1.719 0.363 -0.413 RESID 226 (Q): 0.617 -0.083 -1.323 0.204 -1.556 0.255 RESID 227 (G): -0.964 ----- -0.373 -0.144 ----- 0.162 RESID 228 (E): -0.746 0.285 -0.549 -0.862 -0.386 0.105 RESID 229 (M): 1.292 0.032 -1.020 -0.933 -0.496 -0.375 RESID 230 (I): -1.795 0.040 -1.175 1.188 0.838 0.440 RESID 231 (D): -0.503 0.071 -0.438 -0.425 0.252 -0.539 RESID 232 (R): -0.407 0.086 0.394 -0.149 0.249 0.146 RESID 233 (I): 0.329 -0.025 0.445 1.123 -1.020 -0.136 RESID 234 (E): -0.223 -0.098 -1.382 0.247 -1.038 0.228 RESID 235 (Y): 0.000 0.048 -0.291 -0.232 0.710 0.361 RESID 236 (N): -0.445 0.013 0.249 0.171 0.673 0.439 RESID 237 (V): 0.303 -0.005 -0.407 0.469 0.293 0.144 RESID 238 (E): 0.541 -0.008 -0.429 0.013 -0.454 0.376 RESID 239 (H): -3.702 0.100 -0.247 -0.632 -1.389 0.401 RESID 240 (A): 2.621 0.054 -1.496 0.595 0.418 0.413 RESID 241 (V): -2.006 -0.228 -0.056 0.171 -0.348 0.130 RESID 242 (D): -2.034 0.037 -0.457 -0.290 -0.100 -0.396 RESID 243 (Y): -0.566 -0.067 0.092 0.060 0.061 0.064 RESID 244 (V): 1.563 -0.160 -0.972 0.151 0.298 0.221 RESID 245 (E): -1.767 -0.117 0.238 -0.055 -1.262 0.426 RESID 246 (R): -0.124 -0.099 1.147 1.434 -0.025 -0.135 RESID 247 (A): 1.010 -0.041 0.063 0.833 -1.038 0.245 RESID 248 (V): ----- 0.480 -1.055 -2.879 0.876 -0.904 RESID 249 (S): 1.061 0.231 -1.048 -1.935 1.292 -0.212 RESID 250 (D): -0.289 -0.190 -1.113 -2.084 0.228 -0.003 RESID 251 (T): 3.349 -0.111 -0.702 0.206 0.200 0.362 RESID 252 (K): 0.291 0.307 0.270 -1.532 -0.471 0.600 RESID 253 (K): 5.364 0.267 1.094 -0.520 0.910 -0.511 RESID 254 (A): 4.864 -0.131 2.179 0.753 -0.796 0.286 RESID 255 (V): -1.336 -0.145 0.306 0.621 -0.267 -0.277 RESID 256 (K): 3.972 0.173 0.817 -1.583 0.652 0.184 RESID 257 (Y): 1.315 0.033 2.097 0.689 -1.750 -0.123 RESID 258 (Q): 0.449 -0.506 1.904 0.981 -2.381 -0.542 RESID 259 (S): 1.098 -0.279 0.156 1.230 -1.230 0.022 RESID 260 (K): 0.748 0.117 -0.662 -1.098 -0.262 -0.026 RESID 261 (A): 1.885 0.083 -0.276 -0.045 0.702 -0.189 RESID 262 (R): 0.981 -0.000 -0.733 -0.302 -1.015 -0.333 RESID 263 (R): 0.237 -0.279 -1.084 1.128 -0.658 0.288 RESID 264 (K): 0.157 -0.241 -0.697 1.765 -0.014 0.178 RESID 265 (K): -2.750 -0.170 -0.722 0.892 0.446 0.287 RESID 266 (I): 0.451 -0.211 0.319 0.537 -1.167 0.457 RESID 267 (M): 0.811 -0.344 0.833 2.732 -1.076 0.576 RESID 268 (I): 1.434 -0.287 0.150 1.819 -1.283 0.340 RESID 269 (I): -0.274 -0.301 -0.391 2.451 1.007 -0.413 RESID 270 (I): -1.184 -0.168 -0.802 1.462 0.040 0.756 RESID 271 (C): -2.396 -0.221 -0.130 1.923 -0.928 0.825 RESID 272 (C): -3.630 0.035 -0.485 -0.218 -0.699 0.156 RESID 273 (V): 0.237 -0.114 -0.248 0.364 -0.635 0.007 RESID 274 (I): -1.391 -0.179 -0.084 0.887 -1.182 0.376 RESID 275 (L): -1.950 0.060 -0.449 -0.166 0.567 -0.326 RESID 276 (G): 1.300 ----- -1.812 0.717 ----- 0.840 RESID 277 (I): -1.087 -0.351 1.194 2.998 -0.249 0.442 RESID 278 (I): 0.718 -0.130 0.235 1.083 0.925 -0.008 RESID 279 (I): 1.628 -0.131 0.295 0.935 -0.425 1.414 RESID 280 (A): 1.149 -0.102 -0.123 0.548 0.693 0.951 RESID 281 (S): -4.400 0.011 -1.332 -0.431 0.937 0.073 RESID 282 (T): -3.186 0.430 -0.047 -0.644 0.626 0.188 RESID 283 (I): 2.255 0.000 -0.140 1.546 0.143 0.693 RESID 284 (G): -1.085 ----- -1.606 0.676 ----- 0.356 RESID 285 (G): -3.890 ----- -0.086 0.695 ----- -0.250 RESID 286 (I): -1.537 -0.160 -1.519 0.308 -0.092 -0.180 RESID 287 (F): -1.821 0.189 -1.514 -1.162 0.691 -0.327 DATA CS_STAT_INFO N RMS: 1.927 ppm Count: 104 Average Difference: -0.076 +/- 1.935 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 111 Average Difference: -0.013 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 106 Average Difference: 0.293 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 107 Average Difference: -0.027 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 103 Average Difference: 0.127 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 105 Average Difference: -0.097 +/- 0.428 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.389 0.093 RESID 181 (S): CA 58.334 58.334 58.636 -0.302 RESID 181 (S): CB 63.984 63.984 63.455 0.529 RESID 182 (H): HA 4.692 4.692 4.338 0.354 RESID 182 (H): C 174.586 174.586 174.059 0.527 RESID 182 (H): CA 55.925 55.925 55.931 -0.006 RESID 182 (H): CB 29.405 29.405 28.995 0.410 RESID 183 (M): N 121.088 121.088 116.847 4.241 RESID 183 (M): HA 4.445 4.445 4.017 0.428 RESID 183 (M): C 175.545 175.545 174.670 0.875 RESID 183 (M): CA 55.680 55.680 56.784 -1.104 RESID 183 (M): CB 32.971 32.971 31.992 0.979 RESID 183 (M): H 8.407 8.407 8.132 0.275 RESID 184 (D): N 121.533 121.533 117.623 3.910 RESID 184 (D): HA 4.610 4.610 4.753 -0.143 RESID 184 (D): C 176.262 176.262 176.302 -0.040 RESID 184 (D): CA 54.388 54.388 54.546 -0.158 RESID 184 (D): CB 41.339 41.339 41.248 0.091 RESID 184 (D): H 8.274 8.274 8.533 -0.259 RESID 185 (S): N 115.983 115.983 116.343 -0.360 RESID 185 (S): HA 4.457 4.457 4.417 0.040 RESID 185 (S): C 174.746 174.746 174.798 -0.052 RESID 185 (S): CA 58.809 58.809 59.912 -1.103 RESID 185 (S): CB 63.859 63.859 63.710 0.149 RESID 185 (S): H 8.207 8.207 8.195 0.012 RESID 186 (S): N 118.113 118.113 115.004 3.109 RESID 186 (S): HA 4.454 4.454 4.535 -0.081 RESID 186 (S): C 175.037 175.037 174.384 0.653 RESID 186 (S): CA 59.085 59.085 58.697 0.388 RESID 186 (S): CB 63.729 63.729 63.417 0.312 RESID 186 (S): H 8.412 8.412 7.908 0.504 RESID 187 (I): N 122.109 122.109 121.288 0.821 RESID 187 (I): HA 4.100 4.100 4.030 0.070 RESID 187 (I): C 176.356 176.356 176.308 0.048 RESID 187 (I): CA 62.299 62.299 61.975 0.324 RESID 187 (I): CB 38.038 38.038 37.981 0.057 RESID 187 (I): H 8.251 8.251 7.990 0.261 RESID 188 (S): N 117.464 117.464 115.039 2.425 RESID 188 (S): HA 4.284 4.284 4.231 0.053 RESID 188 (S): C 175.196 175.196 175.215 -0.019 RESID 188 (S): CA 59.718 59.718 58.794 0.923 RESID 188 (S): CB 63.585 63.585 62.685 0.899 RESID 188 (S): H 8.121 8.121 8.175 -0.054 RESID 189 (K): N 122.035 122.035 123.574 -1.539 RESID 189 (K): HA 4.105 4.105 3.979 0.126 RESID 189 (K): C 178.453 178.453 178.361 0.092 RESID 189 (K): CA 58.526 58.526 59.121 -0.595 RESID 189 (K): CB 32.401 32.401 32.505 -0.104 RESID 189 (K): H 8.185 8.185 8.553 -0.368 RESID 190 (Q): N 119.706 119.706 119.073 0.633 RESID 190 (Q): HA 4.156 4.156 4.050 0.106 RESID 190 (Q): C 177.554 177.554 178.053 -0.499 RESID 190 (Q): CA 58.010 58.010 59.026 -1.016 RESID 190 (Q): CB 28.827 28.827 28.189 0.638 RESID 190 (Q): H 8.166 8.166 8.059 0.107 RESID 191 (A): N 122.733 122.733 121.676 1.057 RESID 191 (A): HA 4.142 4.142 4.066 0.076 RESID 191 (A): C 178.843 178.843 180.007 -1.164 RESID 191 (A): CA 54.410 54.410 54.815 -0.404 RESID 191 (A): CB 18.632 18.632 18.204 0.428 RESID 191 (A): H 8.245 8.245 7.652 0.593 RESID 192 (L): N 117.872 117.872 117.799 0.073 RESID 192 (L): HA 4.134 4.134 4.049 0.085 RESID 192 (L): C 178.558 178.558 179.430 -0.872 RESID 192 (L): CA 57.246 57.246 57.294 -0.048 RESID 192 (L): CB 41.748 41.748 41.834 -0.085 RESID 192 (L): H 8.054 8.054 7.525 0.529 RESID 193 (S): N 114.424 114.424 113.966 0.458 RESID 193 (S): HA 4.299 4.299 4.170 0.129 RESID 193 (S): C 176.327 176.327 177.225 -0.898 RESID 193 (S): CA 60.659 60.659 61.054 -0.395 RESID 193 (S): CB 63.268 63.268 62.732 0.536 RESID 193 (S): H 8.057 8.057 8.431 -0.374 RESID 194 (E): N 121.340 121.340 122.549 -1.209 RESID 194 (E): HA 4.230 4.230 3.967 0.263 RESID 194 (E): C 178.155 178.155 178.756 -0.601 RESID 194 (E): CA 58.121 58.121 59.677 -1.556 RESID 194 (E): CB 29.206 29.206 29.053 0.152 RESID 194 (E): H 8.039 8.039 8.630 -0.591 RESID 195 (I): N 119.134 119.134 119.920 -0.786 RESID 195 (I): HA 3.832 3.832 3.861 -0.029 RESID 195 (I): C 177.279 177.279 177.116 0.163 RESID 195 (I): CA 63.991 63.991 63.593 0.399 RESID 195 (I): CB 37.968 37.968 38.154 -0.186 RESID 195 (I): H 7.918 7.918 7.820 0.098 RESID 196 (E): N 119.823 119.823 120.191 -0.368 RESID 196 (E): HA 4.111 4.111 4.086 0.025 RESID 196 (E): C 178.239 178.239 177.758 0.481 RESID 196 (E): CA 58.518 58.518 58.530 -0.012 RESID 196 (E): CB 29.353 29.353 28.974 0.379 RESID 196 (E): H 8.159 8.159 8.289 -0.130 RESID 197 (T): N 112.638 112.638 115.449 -2.811 RESID 197 (T): HA 4.193 4.193 4.161 0.032 RESID 197 (T): C 175.843 175.843 176.550 -0.707 RESID 197 (T): CA 64.214 64.214 64.437 -0.223 RESID 197 (T): CB 69.353 69.353 68.769 0.584 RESID 197 (T): H 7.976 7.976 7.706 0.270 RESID 198 (R): N 120.624 120.624 119.661 0.963 RESID 198 (R): HA 4.492 4.492 4.220 0.272 RESID 198 (R): C 176.678 176.678 177.200 -0.522 RESID 198 (R): CA 56.393 56.393 58.630 -2.237 RESID 198 (R): CB 29.911 29.911 30.200 -0.289 RESID 198 (R): H 7.891 7.891 7.967 -0.076 RESID 199 (H): N 118.587 118.587 116.176 2.411 RESID 199 (H): HA 4.540 4.540 4.736 -0.196 RESID 199 (H): C 175.801 175.801 177.105 -1.304 RESID 199 (H): CA 57.741 57.741 58.114 -0.373 RESID 199 (H): CB 28.876 28.876 31.550 -2.674 RESID 199 (H): H 8.004 8.004 7.442 0.562 RESID 200 (S): N 115.289 115.289 116.575 -1.286 RESID 200 (S): HA 4.170 4.170 4.115 0.055 RESID 200 (S): C 176.444 176.444 176.608 -0.164 RESID 200 (S): CA 61.444 61.444 63.054 -1.610 RESID 200 (S): CB 62.952 62.952 62.704 0.248 RESID 200 (S): H 8.501 8.501 8.544 -0.043 RESID 201 (E): N 122.331 122.331 121.238 1.093 RESID 201 (E): HA 4.174 4.174 4.034 0.140 RESID 201 (E): C 178.089 178.089 178.968 -0.879 RESID 201 (E): CA 58.783 58.783 59.296 -0.513 RESID 201 (E): CB 28.655 28.655 29.370 -0.715 RESID 201 (E): H 8.724 8.724 7.796 0.928 RESID 202 (I): N 119.106 119.106 120.216 -1.110 RESID 202 (I): HA 3.789 3.789 3.658 0.131 RESID 202 (I): C 177.324 177.324 178.048 -0.724 RESID 202 (I): CA 64.184 64.184 64.920 -0.736 RESID 202 (I): CB 37.524 37.524 37.540 -0.016 RESID 202 (I): H 7.975 7.975 7.606 0.369 RESID 203 (I): N 119.885 119.885 120.496 -0.611 RESID 203 (I): HA 3.836 3.836 3.722 0.114 RESID 203 (I): C 178.007 178.007 178.767 -0.760 RESID 203 (I): CA 63.751 63.751 64.416 -0.665 RESID 203 (I): CB 37.353 37.353 36.764 0.589 RESID 203 (I): H 7.705 7.705 7.778 -0.073 RESID 204 (K): N 119.918 119.918 120.528 -0.610 RESID 204 (K): HA 4.160 4.160 3.927 0.233 RESID 204 (K): C 179.452 179.452 179.400 0.052 RESID 204 (K): CA 59.072 59.072 60.157 -1.085 RESID 204 (K): CB 32.297 32.297 32.480 -0.182 RESID 204 (K): H 7.602 7.602 8.327 -0.725 RESID 205 (L): N 120.968 120.968 119.444 1.524 RESID 205 (L): HA 4.143 4.143 3.891 0.252 RESID 205 (L): C 178.426 178.426 178.766 -0.340 RESID 205 (L): CA 57.684 57.684 58.226 -0.542 RESID 205 (L): CB 41.765 41.765 41.733 0.032 RESID 205 (L): H 8.002 8.002 8.430 -0.428 RESID 206 (E): N 118.707 118.707 119.154 -0.447 RESID 206 (E): HA 3.822 3.822 3.909 -0.087 RESID 206 (E): C 178.165 178.165 179.407 -1.242 RESID 206 (E): CA 60.003 60.003 59.584 0.419 RESID 206 (E): CB 28.634 28.634 29.390 -0.756 RESID 206 (E): H 8.499 8.499 8.314 0.185 RESID 207 (N): N 116.838 116.838 118.062 -1.224 RESID 207 (N): HA 4.505 4.505 4.531 -0.026 RESID 207 (N): C 177.590 177.590 177.758 -0.168 RESID 207 (N): CA 55.969 55.969 55.515 0.454 RESID 207 (N): CB 38.386 38.386 37.864 0.522 RESID 207 (N): H 8.361 8.361 8.436 -0.075 RESID 208 (S): N 116.901 116.901 116.087 0.814 RESID 208 (S): HA 4.383 4.383 4.322 0.061 RESID 208 (S): C 175.599 175.599 176.274 -0.675 RESID 208 (S): CA 62.212 62.212 61.167 1.045 RESID 208 (S): CB 63.469 63.469 62.946 0.523 RESID 208 (S): H 8.095 8.095 7.938 0.157 RESID 209 (I): N 120.945 120.945 122.140 -1.195 RESID 209 (I): HA 3.782 3.782 3.830 -0.048 RESID 209 (I): C 177.524 177.524 177.804 -0.280 RESID 209 (I): CA 64.398 64.398 64.584 -0.186 RESID 209 (I): CB 37.161 37.161 37.999 -0.838 RESID 209 (I): H 8.060 8.060 7.915 0.145 RESID 210 (R): N 120.846 120.846 117.985 2.861 RESID 210 (R): HA 3.996 3.996 4.190 -0.194 RESID 210 (R): C 178.482 178.482 178.656 -0.174 RESID 210 (R): CA 59.779 59.779 59.187 0.592 RESID 210 (R): CB 29.646 29.646 30.093 -0.447 RESID 210 (R): H 8.074 8.074 7.638 0.436 RESID 211 (E): N 118.024 118.024 120.880 -2.856 RESID 211 (E): HA 4.189 4.189 4.198 -0.009 RESID 211 (E): C 179.010 179.010 178.458 0.552 RESID 211 (E): CA 58.833 58.833 59.106 -0.273 RESID 211 (E): CB 28.961 28.961 29.982 -1.021 RESID 211 (E): H 8.035 8.035 7.736 0.299 RESID 212 (L): N 119.851 119.851 119.292 0.559 RESID 212 (L): HA 4.195 4.195 3.960 0.235 RESID 212 (L): C 177.894 177.894 178.976 -1.082 RESID 212 (L): CA 57.187 57.187 58.041 -0.854 RESID 212 (L): CB 41.907 41.907 41.689 0.218 RESID 212 (L): H 8.082 8.082 8.052 0.030 RESID 213 (H): N 117.539 117.539 118.545 -1.006 RESID 213 (H): HA 4.072 4.072 4.203 -0.131 RESID 213 (H): C 176.235 176.235 177.326 -1.091 RESID 213 (H): CA 60.076 60.076 60.160 -0.084 RESID 213 (H): CB 28.658 28.658 29.556 -0.898 RESID 213 (H): H 8.393 8.393 7.820 0.573 RESID 214 (D): N 119.438 119.438 118.934 0.504 RESID 214 (D): HA 4.318 4.318 4.092 0.226 RESID 214 (D): C 177.999 177.999 178.627 -0.628 RESID 214 (D): CA 57.348 57.348 57.104 0.244 RESID 214 (D): CB 39.758 39.758 40.949 -1.191 RESID 214 (D): H 8.506 8.506 7.753 0.753 RESID 215 (M): N 119.774 119.774 119.557 0.217 RESID 215 (M): HA 4.229 4.229 4.176 0.053 RESID 215 (M): C 178.255 178.255 178.038 0.217 RESID 215 (M): CA 58.675 58.675 58.243 0.431 RESID 215 (M): CB 32.770 32.770 32.169 0.601 RESID 215 (M): H 8.097 8.097 8.003 0.094 RESID 216 (F): N 118.344 118.344 120.186 -1.842 RESID 216 (F): HA 4.246 4.246 4.002 0.244 RESID 216 (F): C 177.330 177.330 177.250 0.080 RESID 216 (F): CA 61.052 61.052 61.130 -0.078 RESID 216 (F): CB 38.761 38.761 38.511 0.250 RESID 216 (F): H 8.257 8.257 8.448 -0.191 RESID 217 (M): N 117.467 117.467 115.547 1.920 RESID 217 (M): HA 4.229 4.229 3.382 0.847 RESID 217 (M): C 178.469 178.469 176.836 1.633 RESID 217 (M): CA 57.564 57.564 57.704 -0.140 RESID 217 (M): CB 30.952 30.952 32.102 -1.150 RESID 217 (M): H 8.094 8.094 7.898 0.196 RESID 218 (D): N 119.458 119.458 119.691 -0.233 RESID 218 (D): HA 4.508 4.508 4.401 0.107 RESID 218 (D): C 178.501 178.501 178.396 0.105 RESID 218 (D): CA 56.393 56.393 56.538 -0.145 RESID 218 (D): CB 40.027 40.027 40.547 -0.520 RESID 218 (D): H 8.007 8.007 7.973 0.034 RESID 219 (M): N 119.113 119.113 119.367 -0.254 RESID 219 (M): HA 4.185 4.185 4.104 0.081 RESID 219 (M): C 177.469 177.469 177.479 -0.010 RESID 219 (M): CA 57.982 57.982 57.845 0.137 RESID 219 (M): CB 32.437 32.437 32.243 0.194 RESID 219 (M): H 8.013 8.013 8.539 -0.526 RESID 220 (A): N 121.361 121.361 121.509 -0.148 RESID 220 (A): HA 3.911 3.911 3.917 -0.006 RESID 220 (A): C 179.099 179.099 179.270 -0.171 RESID 220 (A): CA 55.165 55.165 54.712 0.453 RESID 220 (A): CB 18.042 18.042 17.899 0.143 RESID 220 (A): H 8.349 8.349 7.565 0.784 RESID 221 (M): N 114.957 114.957 117.731 -2.774 RESID 221 (M): HA 4.245 4.245 4.077 0.168 RESID 221 (M): C 178.381 178.381 178.156 0.225 RESID 221 (M): CA 57.652 57.652 59.401 -1.749 RESID 221 (M): CB 32.256 32.256 32.462 -0.207 RESID 221 (M): H 7.872 7.872 8.247 -0.375 RESID 222 (L): N 120.635 120.635 118.012 2.623 RESID 222 (L): HA 4.198 4.198 4.057 0.141 RESID 222 (L): C 178.808 178.808 179.326 -0.518 RESID 222 (L): CA 57.339 57.339 56.928 0.411 RESID 222 (L): CB 42.080 42.080 41.049 1.031 RESID 222 (L): H 7.777 7.777 7.804 -0.027 RESID 223 (V): N 116.988 116.988 118.822 -1.834 RESID 223 (V): HA 3.782 3.782 3.653 0.129 RESID 223 (V): C 177.088 177.088 178.629 -1.541 RESID 223 (V): CA 64.764 64.764 66.788 -2.025 RESID 223 (V): CB 31.934 31.934 31.272 0.662 RESID 223 (V): H 7.858 7.858 8.050 -0.192 RESID 224 (E): N 118.582 118.582 119.569 -0.987 RESID 224 (E): HA 4.133 4.133 4.208 -0.075 RESID 224 (E): C 177.274 177.274 179.072 -1.798 RESID 224 (E): CA 57.739 57.739 58.502 -0.763 RESID 224 (E): CB 28.961 28.961 29.686 -0.726 RESID 224 (E): H 8.081 8.081 7.728 0.353 RESID 225 (S): N 113.004 113.004 116.466 -3.462 RESID 225 (S): HA 4.498 4.498 4.373 0.125 RESID 225 (S): C 174.990 174.990 176.384 -1.394 RESID 225 (S): CA 59.224 59.224 60.590 -1.367 RESID 225 (S): CB 63.845 63.845 63.520 0.326 RESID 225 (S): H 7.871 7.871 7.875 -0.004 RESID 226 (Q): N 121.028 121.028 122.067 -1.039 RESID 226 (Q): HA 4.487 4.487 4.263 0.224 RESID 226 (Q): C 176.567 176.567 177.505 -0.938 RESID 226 (Q): CA 55.489 55.489 56.194 -0.705 RESID 226 (Q): CB 28.198 28.198 28.442 -0.244 RESID 226 (Q): H 8.023 8.023 8.031 -0.009 RESID 227 (G): N 108.578 108.578 108.444 0.134 RESID 227 (G): C 175.181 175.181 175.718 -0.537 RESID 227 (G): CA 47.163 47.163 46.859 0.304 RESID 227 (G): H 8.227 8.227 8.784 -0.557 RESID 228 (E): N 120.335 120.335 121.184 -0.849 RESID 228 (E): HA 4.240 4.240 4.007 0.233 RESID 228 (E): C 178.110 178.110 178.558 -0.448 RESID 228 (E): CA 58.371 58.371 58.999 -0.629 RESID 228 (E): CB 29.022 29.022 29.484 -0.462 RESID 228 (E): H 8.439 8.439 7.666 0.773 RESID 229 (M): N 118.999 118.999 119.072 -0.073 RESID 229 (M): HA 4.264 4.264 4.317 -0.053 RESID 229 (M): C 177.966 177.966 177.983 -0.017 RESID 229 (M): CA 57.836 57.836 57.889 -0.053 RESID 229 (M): CB 32.542 32.542 33.141 -0.599 RESID 229 (M): H 8.063 8.063 8.026 0.037 RESID 230 (I): N 118.926 118.926 118.419 0.507 RESID 230 (I): HA 3.724 3.724 3.703 0.021 RESID 230 (I): C 177.199 177.199 178.620 -1.421 RESID 230 (I): CA 64.318 64.318 62.919 1.399 RESID 230 (I): CB 36.634 36.634 36.148 0.485 RESID 230 (I): H 8.094 8.094 7.956 0.138 RESID 231 (D): N 120.142 120.142 121.564 -1.422 RESID 231 (D): HA 4.402 4.402 4.317 0.085 RESID 231 (D): C 178.376 178.376 178.116 0.260 RESID 231 (D): CA 57.251 57.251 57.741 -0.490 RESID 231 (D): CB 40.576 40.576 40.692 -0.116 RESID 231 (D): H 8.017 8.017 8.468 -0.451 RESID 232 (R): N 118.772 118.772 118.145 0.627 RESID 232 (R): HA 4.182 4.182 4.105 0.077 RESID 232 (R): C 179.319 179.319 178.912 0.407 RESID 232 (R): CA 58.325 58.325 58.652 -0.327 RESID 232 (R): CB 29.957 29.957 29.622 0.335 RESID 232 (R): H 7.867 7.867 7.903 -0.036 RESID 233 (I): N 121.049 121.049 119.883 1.166 RESID 233 (I): HA 3.782 3.782 3.834 -0.052 RESID 233 (I): C 177.345 177.345 177.038 0.307 RESID 233 (I): CA 65.316 65.316 63.718 1.598 RESID 233 (I): CB 36.915 36.915 38.096 -1.181 RESID 233 (I): H 8.350 8.350 7.821 0.529 RESID 234 (E): N 119.447 119.447 119.934 -0.487 RESID 234 (E): HA 3.838 3.838 3.986 -0.148 RESID 234 (E): C 177.650 177.650 178.876 -1.226 RESID 234 (E): CA 59.954 59.954 59.570 0.384 RESID 234 (E): CB 28.443 28.443 29.222 -0.779 RESID 234 (E): H 8.631 8.631 8.585 0.046 RESID 235 (Y): N 118.498 118.498 117.901 0.597 RESID 235 (Y): HA 4.268 4.268 4.210 0.058 RESID 235 (Y): C 177.696 177.696 177.845 -0.149 RESID 235 (Y): CA 60.773 60.773 61.121 -0.348 RESID 235 (Y): CB 38.560 38.560 37.648 0.912 RESID 235 (Y): H 8.256 8.256 8.034 0.222 RESID 236 (N): N 117.951 117.951 117.226 0.725 RESID 236 (N): HA 4.470 4.470 4.423 0.047 RESID 236 (N): C 177.240 177.240 177.105 0.135 RESID 236 (N): CA 56.520 56.520 56.046 0.474 RESID 236 (N): CB 39.307 39.307 38.085 1.222 RESID 236 (N): H 8.006 8.006 7.581 0.425 RESID 237 (V): N 120.125 120.125 119.683 0.442 RESID 237 (V): HA 3.644 3.644 3.568 0.076 RESID 237 (V): C 177.249 177.249 177.496 -0.247 RESID 237 (V): CA 66.947 66.947 67.588 -0.641 RESID 237 (V): CB 31.552 31.552 31.574 -0.022 RESID 237 (V): H 8.610 8.610 8.499 0.111 RESID 238 (E): N 118.970 118.970 118.620 0.350 RESID 238 (E): HA 3.847 3.847 3.879 -0.032 RESID 238 (E): C 178.608 178.608 179.010 -0.402 RESID 238 (E): CA 59.901 59.901 60.364 -0.463 RESID 238 (E): CB 28.611 28.611 29.214 -0.603 RESID 238 (E): H 8.418 8.418 8.413 0.005 RESID 239 (H): N 115.486 115.486 118.317 -2.831 RESID 239 (H): HA 4.426 4.426 4.332 0.094 RESID 239 (H): C 176.835 176.835 177.084 -0.249 RESID 239 (H): CA 58.269 58.269 59.016 -0.747 RESID 239 (H): CB 28.448 28.448 30.028 -1.580 RESID 239 (H): H 7.990 7.990 7.689 0.301 RESID 240 (A): N 123.105 123.105 120.238 2.867 RESID 240 (A): HA 4.162 4.162 4.104 0.058 RESID 240 (A): C 178.613 178.613 180.186 -1.573 RESID 240 (A): CA 55.386 55.386 54.741 0.645 RESID 240 (A): CB 18.592 18.592 18.260 0.332 RESID 240 (A): H 8.147 8.147 7.800 0.347 RESID 241 (V): N 117.142 117.142 119.238 -2.096 RESID 241 (V): HA 3.505 3.505 3.561 -0.056 RESID 241 (V): C 177.530 177.530 177.429 0.101 RESID 241 (V): CA 66.823 66.823 66.737 0.086 RESID 241 (V): CB 31.286 31.286 32.108 -0.822 RESID 241 (V): H 8.273 8.273 8.125 0.148 RESID 242 (D): N 118.787 118.787 120.690 -1.903 RESID 242 (D): HA 4.334 4.334 4.211 0.123 RESID 242 (D): C 178.056 178.056 178.468 -0.412 RESID 242 (D): CA 57.492 57.492 58.264 -0.772 RESID 242 (D): CB 40.844 40.844 40.858 -0.014 RESID 242 (D): H 7.979 7.979 8.266 -0.287 RESID 243 (Y): N 118.780 118.780 120.042 -1.262 RESID 243 (Y): HA 4.053 4.053 4.012 0.041 RESID 243 (Y): C 178.107 178.107 177.701 0.406 RESID 243 (Y): CA 61.771 61.771 61.578 0.193 RESID 243 (Y): CB 38.716 38.716 38.403 0.313 RESID 243 (Y): H 7.899 7.899 7.719 0.180 RESID 244 (V): N 118.576 118.576 117.269 1.307 RESID 244 (V): HA 3.515 3.515 3.507 0.008 RESID 244 (V): C 177.290 177.290 178.161 -0.871 RESID 244 (V): CA 66.748 66.748 66.103 0.645 RESID 244 (V): CB 31.458 31.458 31.394 0.064 RESID 244 (V): H 8.168 8.168 7.935 0.233 RESID 245 (E): N 118.259 118.259 119.755 -1.496 RESID 245 (E): HA 3.859 3.859 4.106 -0.247 RESID 245 (E): C 178.882 178.882 179.027 -0.145 RESID 245 (E): CA 59.836 59.836 59.493 0.343 RESID 245 (E): CB 28.159 28.159 29.214 -1.055 RESID 245 (E): H 8.660 8.660 8.076 0.584 RESID 246 (R): N 118.067 118.067 118.794 -0.727 RESID 246 (R): HA 4.025 4.025 4.241 -0.216 RESID 246 (R): C 177.943 177.943 178.111 -0.168 RESID 246 (R): CA 58.811 58.811 58.128 0.683 RESID 246 (R): CB 30.026 30.026 30.321 -0.295 RESID 246 (R): H 7.939 7.939 8.186 -0.247 RESID 247 (A): N 121.118 121.118 122.456 -1.338 RESID 247 (A): HA 4.130 4.130 3.987 0.143 RESID 247 (A): C 179.284 179.284 178.783 0.501 RESID 247 (A): CA 54.422 54.422 54.441 -0.019 RESID 247 (A): CB 18.630 18.630 18.822 -0.192 RESID 247 (A): H 7.864 7.864 7.889 -0.025 RESID 248 (V): HA 4.133 4.133 3.602 0.531 RESID 248 (V): C 176.226 176.226 176.776 -0.550 RESID 248 (V): CA 62.809 62.809 65.727 -2.918 RESID 248 (V): CB 32.530 32.530 31.976 0.554 RESID 248 (V): H 7.795 7.795 8.395 -0.600 RESID 249 (S): N 115.834 115.834 113.338 2.496 RESID 249 (S): HA 4.388 4.388 4.068 0.320 RESID 249 (S): C 174.487 174.487 175.679 -1.192 RESID 249 (S): CA 59.228 59.228 60.864 -1.636 RESID 249 (S): CB 63.749 63.749 62.027 1.722 RESID 249 (S): H 7.763 7.763 7.783 -0.020 RESID 250 (D): N 121.506 121.506 122.119 -0.613 RESID 250 (D): HA 4.386 4.386 4.483 -0.097 RESID 250 (D): C 177.084 177.084 177.231 -0.147 RESID 250 (D): CA 54.533 54.533 56.997 -2.464 RESID 250 (D): CB 41.098 41.098 41.316 -0.218 RESID 250 (D): H 8.323 8.323 8.450 -0.127 RESID 251 (T): N 114.645 114.645 111.260 3.385 RESID 251 (T): HA 4.194 4.194 4.151 0.043 RESID 251 (T): C 175.317 175.317 176.034 -0.717 RESID 251 (T): CA 63.430 63.430 63.784 -0.354 RESID 251 (T): CB 69.285 69.285 69.036 0.249 RESID 251 (T): H 8.037 8.037 7.589 0.448 RESID 252 (K): N 121.703 121.703 121.539 0.164 RESID 252 (K): HA 4.192 4.192 3.970 0.222 RESID 252 (K): C 177.074 177.074 177.498 -0.424 RESID 252 (K): CA 57.401 57.401 58.463 -1.062 RESID 252 (K): CB 32.143 32.143 32.625 -0.482 RESID 252 (K): H 8.234 8.234 7.744 0.490 RESID 253 (K): N 119.499 119.499 115.356 4.143 RESID 253 (K): HA 4.213 4.213 3.846 0.367 RESID 253 (K): C 176.337 176.337 175.030 1.307 RESID 253 (K): CA 57.015 57.015 57.371 -0.356 RESID 253 (K): CB 32.840 32.840 31.781 1.059 RESID 253 (K): H 7.880 7.880 7.941 -0.061 RESID 254 (A): N 123.231 123.231 119.311 3.920 RESID 254 (A): HA 4.285 4.285 4.056 0.229 RESID 254 (A): C 177.856 177.856 175.924 1.932 RESID 254 (A): CA 52.979 52.979 52.710 0.269 RESID 254 (A): CB 19.004 19.004 18.321 0.683 RESID 254 (A): H 8.020 8.020 7.854 0.166 RESID 255 (V): N 117.933 117.933 119.577 -1.644 RESID 255 (V): HA 4.008 4.008 4.187 -0.179 RESID 255 (V): C 176.379 176.379 175.230 1.149 RESID 255 (V): CA 62.951 62.951 61.560 1.391 RESID 255 (V): CB 32.572 32.572 32.914 -0.342 RESID 255 (V): H 7.882 7.882 7.812 0.070 RESID 256 (K): N 122.825 122.825 123.974 -1.149 RESID 256 (K): HA 4.188 4.188 4.094 0.094 RESID 256 (K): C 176.537 176.537 174.533 2.004 RESID 256 (K): CA 57.037 57.037 56.860 0.177 RESID 256 (K): CB 32.665 32.665 32.635 0.030 RESID 256 (K): H 8.109 8.109 8.143 -0.034 RESID 257 (Y): N 119.393 119.393 121.357 -1.964 RESID 257 (Y): HA 4.529 4.529 4.509 0.020 RESID 257 (Y): C 175.850 175.850 176.320 -0.470 RESID 257 (Y): CA 58.124 58.124 58.778 -0.654 RESID 257 (Y): CB 38.603 38.603 39.315 -0.712 RESID 257 (Y): H 7.921 7.921 8.468 -0.547 RESID 258 (Q): N 120.883 120.883 123.543 -2.660 RESID 258 (Q): HA 4.276 4.276 4.598 -0.322 RESID 258 (Q): C 176.209 176.209 174.610 1.599 RESID 258 (Q): CA 56.411 56.411 55.060 1.351 RESID 258 (Q): CB 29.223 29.223 31.086 -1.863 RESID 258 (Q): H 8.122 8.122 8.462 -0.340 RESID 259 (S): N 116.610 116.610 114.976 1.634 RESID 259 (S): HA 4.401 4.401 4.642 -0.241 RESID 259 (S): C 175.485 175.485 176.091 -0.606 RESID 259 (S): CA 58.908 58.908 58.853 0.055 RESID 259 (S): CB 63.212 63.212 63.991 -0.779 RESID 259 (S): H 8.243 8.243 8.429 -0.186 RESID 260 (K): N 123.792 123.792 121.771 2.021 RESID 260 (K): HA 4.155 4.155 4.196 -0.041 RESID 260 (K): C 177.812 177.812 178.297 -0.485 RESID 260 (K): CA 58.295 58.295 59.000 -0.705 RESID 260 (K): CB 31.823 31.823 32.266 -0.443 RESID 260 (K): H 8.459 8.459 8.404 0.055 RESID 261 (A): N 122.222 122.222 119.655 2.567 RESID 261 (A): HA 4.190 4.190 4.124 0.066 RESID 261 (A): C 179.093 179.093 179.598 -0.505 RESID 261 (A): CA 54.348 54.348 54.446 -0.098 RESID 261 (A): CB 18.713 18.713 17.984 0.729 RESID 261 (A): H 8.127 8.127 8.491 -0.364 RESID 262 (R): N 119.361 119.361 118.638 0.723 RESID 262 (R): HA 4.044 4.044 4.087 -0.043 RESID 262 (R): C 177.637 177.637 179.057 -1.420 RESID 262 (R): CA 58.982 58.982 59.207 -0.225 RESID 262 (R): CB 29.255 29.255 30.125 -0.870 RESID 262 (R): H 7.981 7.981 7.711 0.270 RESID 263 (R): N 118.635 118.635 120.104 -1.469 RESID 263 (R): HA 3.881 3.881 4.115 -0.234 RESID 263 (R): C 177.705 177.705 178.684 -0.979 RESID 263 (R): CA 59.421 59.421 59.247 0.174 RESID 263 (R): CB 29.195 29.195 29.947 -0.752 RESID 263 (R): H 8.134 8.134 7.767 0.367 RESID 264 (K): N 118.667 118.667 119.352 -0.685 RESID 264 (K): HA 3.953 3.953 4.019 -0.066 RESID 264 (K): C 177.731 177.731 178.862 -1.131 RESID 264 (K): CA 59.864 59.864 58.986 0.877 RESID 264 (K): CB 32.175 32.175 31.861 0.314 RESID 264 (K): H 7.935 7.935 8.381 -0.446 RESID 265 (K): N 117.648 117.648 119.586 -1.938 RESID 265 (K): HA 3.873 3.873 4.004 -0.131 RESID 265 (K): C 178.066 178.066 178.774 -0.708 RESID 265 (K): CA 60.158 60.158 59.215 0.943 RESID 265 (K): CB 32.371 32.371 32.156 0.215 RESID 265 (K): H 7.796 7.796 7.330 0.466 RESID 266 (I): N 117.163 117.163 115.764 1.399 RESID 266 (I): HA 3.583 3.583 3.794 -0.211 RESID 266 (I): C 177.318 177.318 177.619 -0.301 RESID 266 (I): CA 65.301 65.301 64.516 0.785 RESID 266 (I): CB 36.677 36.677 37.480 -0.803 RESID 266 (I): H 8.130 8.130 8.520 -0.390 RESID 267 (M): N 118.117 118.117 116.894 1.223 RESID 267 (M): HA 4.017 4.017 4.284 -0.267 RESID 267 (M): C 178.209 178.209 177.058 1.151 RESID 267 (M): CA 59.376 59.376 57.628 1.748 RESID 267 (M): CB 31.688 31.688 33.598 -1.910 RESID 267 (M): H 8.254 8.254 8.047 0.207 RESID 268 (I): N 119.181 119.181 119.643 -0.462 RESID 268 (I): HA 3.564 3.564 3.886 -0.322 RESID 268 (I): C 177.990 177.990 177.907 0.083 RESID 268 (I): CA 66.043 66.043 63.902 2.141 RESID 268 (I): CB 37.361 37.361 38.436 -1.075 RESID 268 (I): H 8.283 8.283 7.717 0.566 RESID 269 (I): N 120.276 120.276 120.086 0.190 RESID 269 (I): HA 3.547 3.547 3.868 -0.321 RESID 269 (I): C 177.703 177.703 178.179 -0.476 RESID 269 (I): CA 66.263 66.263 63.355 2.908 RESID 269 (I): CB 37.391 37.391 36.404 0.987 RESID 269 (I): H 8.194 8.194 8.521 -0.327 RESID 270 (I): N 118.447 118.447 119.859 -1.412 RESID 270 (I): HA 3.518 3.518 3.726 -0.208 RESID 270 (I): C 177.667 177.667 178.244 -0.577 RESID 270 (I): CA 66.082 66.082 64.624 1.458 RESID 270 (I): CB 37.342 37.342 37.295 0.047 RESID 270 (I): H 8.563 8.563 7.858 0.705 RESID 271 (C): N 116.817 116.817 117.354 -0.537 RESID 271 (C): HA 3.974 3.974 4.320 -0.346 RESID 271 (C): C 176.414 176.414 176.814 -0.400 RESID 271 (C): CA 64.957 64.957 63.025 1.933 RESID 271 (C): CB 26.969 26.969 26.725 0.244 RESID 271 (C): H 8.247 8.247 7.885 0.362 RESID 272 (C): N 116.793 116.793 121.242 -4.449 RESID 272 (C): HA 3.992 3.992 4.107 -0.115 RESID 272 (C): C 176.377 176.377 176.709 -0.332 RESID 272 (C): CA 64.853 64.853 64.222 0.631 RESID 272 (C): CB 26.896 26.896 27.354 -0.458 RESID 272 (C): H 8.268 8.268 8.390 -0.122 RESID 273 (V): N 119.529 119.529 119.645 -0.116 RESID 273 (V): HA 3.508 3.508 3.793 -0.285 RESID 273 (V): C 177.196 177.196 176.776 0.420 RESID 273 (V): CA 66.849 66.849 65.384 1.465 RESID 273 (V): CB 31.230 31.230 32.092 -0.862 RESID 273 (V): H 8.281 8.281 7.713 0.568 RESID 274 (I): N 118.463 118.463 119.663 -1.200 RESID 274 (I): HA 3.539 3.539 3.810 -0.271 RESID 274 (I): C 177.642 177.642 177.620 0.022 RESID 274 (I): CA 65.645 65.645 64.724 0.921 RESID 274 (I): CB 36.918 36.918 38.136 -1.218 RESID 274 (I): H 8.187 8.187 7.080 1.107 RESID 275 (L): N 118.477 118.477 120.427 -1.950 RESID 275 (L): HA 3.965 3.965 3.907 0.058 RESID 275 (L): C 178.758 178.758 179.430 -0.672 RESID 275 (L): CA 58.358 58.358 58.417 -0.059 RESID 275 (L): CB 41.568 41.568 40.776 0.792 RESID 275 (L): H 8.348 8.348 8.808 -0.460 RESID 276 (G): N 106.439 106.439 105.068 1.371 RESID 276 (G): C 174.680 174.680 176.510 -1.830 RESID 276 (G): CA 47.573 47.573 46.895 0.678 RESID 276 (G): H 8.625 8.625 7.765 0.860 RESID 277 (I): N 121.388 121.388 122.946 -1.558 RESID 277 (I): HA 3.635 3.635 3.946 -0.311 RESID 277 (I): C 178.896 178.896 177.703 1.193 RESID 277 (I): CA 65.852 65.852 63.156 2.696 RESID 277 (I): CB 37.514 37.514 37.662 -0.148 RESID 277 (I): H 8.432 8.432 8.048 0.384 RESID 278 (I): N 122.150 122.150 121.060 1.090 RESID 278 (I): HA 3.583 3.583 3.590 -0.007 RESID 278 (I): C 179.111 179.111 178.281 0.830 RESID 278 (I): CA 66.047 66.047 65.289 0.758 RESID 278 (I): CB 37.667 37.667 36.339 1.328 RESID 278 (I): H 8.409 8.409 8.452 -0.043 RESID 279 (I): N 121.749 121.749 120.306 1.443 RESID 279 (I): HA 3.571 3.571 3.713 -0.142 RESID 279 (I): C 177.834 177.834 178.162 -0.328 RESID 279 (I): CA 66.021 66.021 64.599 1.422 RESID 279 (I): CB 37.514 37.514 37.096 0.418 RESID 279 (I): H 8.880 8.880 7.437 1.443 RESID 280 (A): N 121.381 121.381 120.802 0.579 RESID 280 (A): HA 3.922 3.922 3.945 -0.023 RESID 280 (A): C 179.122 179.122 179.532 -0.410 RESID 280 (A): CA 55.524 55.524 54.881 0.643 RESID 280 (A): CB 18.533 18.533 17.952 0.581 RESID 280 (A): H 8.828 8.828 7.645 1.183 RESID 281 (S): N 110.877 110.877 113.830 -2.953 RESID 281 (S): HA 4.189 4.189 4.192 -0.003 RESID 281 (S): C 175.311 175.311 177.082 -1.771 RESID 281 (S): CA 61.913 61.913 62.062 -0.149 RESID 281 (S): CB 63.680 63.680 63.310 0.370 RESID 281 (S): H 8.223 8.223 8.008 0.215 RESID 282 (T): N 114.883 114.883 116.829 -1.946 RESID 282 (T): HA 4.222 4.222 3.807 0.415 RESID 282 (T): C 176.463 176.463 176.678 -0.215 RESID 282 (T): CA 64.916 64.916 65.914 -0.998 RESID 282 (T): CB 69.227 69.227 68.575 0.652 RESID 282 (T): H 7.854 7.854 7.987 -0.133 RESID 283 (I): N 119.990 119.990 118.607 1.383 RESID 283 (I): HA 4.060 4.060 4.100 -0.040 RESID 283 (I): C 176.934 176.934 177.463 -0.529 RESID 283 (I): CA 63.229 63.229 61.849 1.380 RESID 283 (I): CB 37.993 37.993 37.521 0.472 RESID 283 (I): H 8.222 8.222 7.837 0.385 RESID 284 (G): N 106.405 106.405 108.762 -2.357 RESID 284 (G): C 174.100 174.100 175.490 -1.390 RESID 284 (G): CA 46.073 46.073 45.239 0.834 RESID 284 (G): H 8.116 8.116 8.186 -0.070 RESID 285 (G): N 106.212 106.212 108.636 -2.424 RESID 285 (G): C 175.550 175.550 174.926 0.624 RESID 285 (G): CA 46.052 46.052 44.861 1.191 RESID 285 (G): H 7.845 7.845 7.815 0.030 RESID 286 (I): N 117.370 117.370 118.892 -1.522 RESID 286 (I): HA 3.849 3.849 3.943 -0.094 RESID 286 (I): C 175.376 175.376 177.380 -2.004 RESID 286 (I): CA 63.071 63.071 63.661 -0.590 RESID 286 (I): CB 38.006 38.006 38.206 -0.201 RESID 286 (I): H 7.720 7.720 7.626 0.094 RESID 287 (F): N 117.041 117.041 119.615 -2.574 RESID 287 (F): HA 4.708 4.708 4.491 0.217 RESID 287 (F): C 175.096 175.096 176.857 -1.761 RESID 287 (F): CA 57.297 57.297 57.976 -0.679 RESID 287 (F): CB 39.358 39.358 38.522 0.836 RESID 287 (F): H 8.079 8.079 8.345 -0.266 N HA C CA CB H RESID 182 (H): ----- 0.354 0.527 -0.006 0.410 ----- RESID 183 (M): 4.241 0.428 0.875 -1.104 0.979 0.275 RESID 184 (D): 3.910 -0.143 -0.040 -0.158 0.091 -0.259 RESID 185 (S): -0.360 0.040 -0.052 -1.103 0.149 0.012 RESID 186 (S): 3.109 -0.081 0.653 0.388 0.312 0.504 RESID 187 (I): 0.821 0.070 0.048 0.324 0.057 0.261 RESID 188 (S): 2.425 0.053 -0.019 0.923 0.899 -0.054 RESID 189 (K): -1.539 0.126 0.092 -0.595 -0.104 -0.368 RESID 190 (Q): 0.633 0.106 -0.499 -1.016 0.638 0.107 RESID 191 (A): 1.057 0.076 -1.164 -0.404 0.428 0.593 RESID 192 (L): 0.073 0.085 -0.872 -0.048 -0.085 0.529 RESID 193 (S): 0.458 0.129 -0.898 -0.395 0.536 -0.374 RESID 194 (E): -1.209 0.263 -0.601 -1.556 0.152 -0.591 RESID 195 (I): -0.786 -0.029 0.163 0.399 -0.186 0.098 RESID 196 (E): -0.368 0.025 0.481 -0.012 0.379 -0.130 RESID 197 (T): -2.811 0.032 -0.707 -0.223 0.584 0.270 RESID 198 (R): 0.963 0.272 -0.522 -2.237 -0.289 -0.076 RESID 199 (H): 2.411 -0.196 -1.304 -0.373 -2.674 0.562 RESID 200 (S): -1.286 0.055 -0.164 -1.610 0.248 -0.043 RESID 201 (E): 1.093 0.140 -0.879 -0.513 -0.715 0.928 RESID 202 (I): -1.110 0.131 -0.724 -0.736 -0.016 0.369 RESID 203 (I): -0.611 0.114 -0.760 -0.665 0.589 -0.073 RESID 204 (K): -0.610 0.233 0.052 -1.085 -0.182 -0.725 RESID 205 (L): 1.524 0.252 -0.340 -0.542 0.032 -0.428 RESID 206 (E): -0.447 -0.087 -1.242 0.419 -0.756 0.185 RESID 207 (N): -1.224 -0.026 -0.168 0.454 0.522 -0.075 RESID 208 (S): 0.814 0.061 -0.675 1.045 0.523 0.157 RESID 209 (I): -1.195 -0.048 -0.280 -0.186 -0.838 0.145 RESID 210 (R): 2.861 -0.194 -0.174 0.592 -0.447 0.436 RESID 211 (E): -2.856 -0.009 0.552 -0.273 -1.021 0.299 RESID 212 (L): 0.559 0.235 -1.082 -0.854 0.218 0.030 RESID 213 (H): -1.006 -0.131 -1.091 -0.084 -0.898 0.573 RESID 214 (D): 0.504 0.226 -0.628 0.244 -1.191 0.753 RESID 215 (M): 0.217 0.053 0.217 0.431 0.601 0.094 RESID 216 (F): -1.842 0.244 0.080 -0.078 0.250 -0.191 RESID 217 (M): 1.920 0.847 1.633 -0.140 -1.150 0.196 RESID 218 (D): -0.233 0.107 0.105 -0.145 -0.520 0.034 RESID 219 (M): -0.254 0.081 -0.010 0.137 0.194 -0.526 RESID 220 (A): -0.148 -0.006 -0.171 0.453 0.143 0.784 RESID 221 (M): -2.774 0.168 0.225 -1.749 -0.207 -0.375 RESID 222 (L): 2.623 0.141 -0.518 0.411 1.031 -0.027 RESID 223 (V): -1.834 0.129 -1.541 -2.025 0.662 -0.192 RESID 224 (E): -0.987 -0.075 -1.798 -0.763 -0.726 0.353 RESID 225 (S): -3.462 0.125 -1.394 -1.367 0.326 -0.004 RESID 226 (Q): -1.039 0.224 -0.938 -0.705 -0.244 -0.009 RESID 227 (G): 0.134 ----- -0.537 0.304 ----- -0.557 RESID 228 (E): -0.849 0.233 -0.448 -0.629 -0.462 0.773 RESID 229 (M): -0.073 -0.053 -0.017 -0.053 -0.599 0.037 RESID 230 (I): 0.507 0.021 -1.421 1.399 0.485 0.138 RESID 231 (D): -1.422 0.085 0.260 -0.490 -0.116 -0.451 RESID 232 (R): 0.627 0.077 0.407 -0.327 0.335 -0.036 RESID 233 (I): 1.166 -0.052 0.307 1.598 -1.181 0.529 RESID 234 (E): -0.487 -0.148 -1.226 0.384 -0.779 0.046 RESID 235 (Y): 0.597 0.058 -0.149 -0.348 0.912 0.222 RESID 236 (N): 0.725 0.047 0.135 0.474 1.222 0.425 RESID 237 (V): 0.442 0.076 -0.247 -0.641 -0.022 0.111 RESID 238 (E): 0.350 -0.032 -0.402 -0.463 -0.603 0.005 RESID 239 (H): -2.831 0.094 -0.249 -0.747 -1.580 0.301 RESID 240 (A): 2.867 0.058 -1.573 0.645 0.332 0.347 RESID 241 (V): -2.096 -0.056 0.101 0.086 -0.822 0.148 RESID 242 (D): -1.903 0.123 -0.412 -0.772 -0.014 -0.287 RESID 243 (Y): -1.262 0.041 0.406 0.193 0.313 0.180 RESID 244 (V): 1.307 0.008 -0.871 0.645 0.064 0.233 RESID 245 (E): -1.496 -0.247 -0.145 0.343 -1.055 0.584 RESID 246 (R): -0.727 -0.216 -0.168 0.683 -0.295 -0.247 RESID 247 (A): -1.338 0.143 0.501 -0.019 -0.192 -0.025 RESID 248 (V): ----- 0.531 -0.550 -2.918 0.554 -0.600 RESID 249 (S): 2.496 0.320 -1.192 -1.636 1.722 -0.020 RESID 250 (D): -0.613 -0.097 -0.147 -2.464 -0.218 -0.127 RESID 251 (T): 3.385 0.043 -0.717 -0.354 0.249 0.448 RESID 252 (K): 0.164 0.222 -0.424 -1.062 -0.482 0.490 RESID 253 (K): 4.143 0.367 1.307 -0.356 1.059 -0.061 RESID 254 (A): 3.920 0.229 1.932 0.269 0.683 0.166 RESID 255 (V): -1.644 -0.179 1.149 1.391 -0.342 0.070 RESID 256 (K): -1.149 0.094 2.004 0.177 0.030 -0.034 RESID 257 (Y): -1.964 0.020 -0.470 -0.654 -0.712 -0.547 RESID 258 (Q): -2.660 -0.322 1.599 1.351 -1.863 -0.340 RESID 259 (S): 1.634 -0.241 -0.606 0.055 -0.779 -0.186 RESID 260 (K): 2.021 -0.041 -0.485 -0.705 -0.443 0.055 RESID 261 (A): 2.567 0.066 -0.505 -0.098 0.729 -0.364 RESID 262 (R): 0.723 -0.043 -1.420 -0.225 -0.870 0.270 RESID 263 (R): -1.469 -0.234 -0.979 0.174 -0.752 0.367 RESID 264 (K): -0.685 -0.066 -1.131 0.877 0.314 -0.446 RESID 265 (K): -1.938 -0.131 -0.708 0.943 0.215 0.466 RESID 266 (I): 1.399 -0.211 -0.301 0.785 -0.803 -0.390 RESID 267 (M): 1.223 -0.267 1.151 1.748 -1.910 0.207 RESID 268 (I): -0.462 -0.322 0.083 2.141 -1.075 0.566 RESID 269 (I): 0.190 -0.321 -0.476 2.908 0.987 -0.327 RESID 270 (I): -1.412 -0.208 -0.577 1.458 0.047 0.705 RESID 271 (C): -0.537 -0.346 -0.400 1.933 0.244 0.362 RESID 272 (C): -4.449 -0.115 -0.332 0.631 -0.458 -0.122 RESID 273 (V): -0.116 -0.285 0.420 1.465 -0.862 0.568 RESID 274 (I): -1.200 -0.271 0.022 0.921 -1.218 1.107 RESID 275 (L): -1.950 0.058 -0.672 -0.059 0.792 -0.460 RESID 276 (G): 1.371 ----- -1.830 0.678 ----- 0.860 RESID 277 (I): -1.558 -0.311 1.193 2.696 -0.148 0.384 RESID 278 (I): 1.090 -0.007 0.830 0.758 1.328 -0.043 RESID 279 (I): 1.443 -0.142 -0.328 1.422 0.418 1.443 RESID 280 (A): 0.579 -0.023 -0.410 0.643 0.581 1.183 RESID 281 (S): -2.953 -0.003 -1.771 -0.149 0.370 0.215 RESID 282 (T): -1.946 0.415 -0.215 -0.998 0.652 -0.133 RESID 283 (I): 1.383 -0.040 -0.529 1.380 0.472 0.385 RESID 284 (G): -2.357 ----- -1.390 0.834 ----- -0.070 RESID 285 (G): -2.424 ----- 0.624 1.191 ----- 0.030 RESID 286 (I): -1.522 -0.094 -2.004 -0.590 -0.201 0.094 RESID 287 (F): -2.574 0.217 -1.761 -0.679 0.836 -0.266 DATA CS_STAT_INFO N RMS: 1.799 ppm Count: 104 Average Difference: 0.109 +/- 1.804 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 111 Average Difference: -0.039 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 106 Average Difference: 0.295 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 107 Average Difference: -0.012 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 0.746 ppm Count: 103 Average Difference: 0.055 +/- 0.748 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 105 Average Difference: -0.118 +/- 0.406 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.194 0.288 RESID 181 (S): CA 58.334 58.334 60.283 -1.949 RESID 181 (S): CB 63.984 63.984 61.566 2.418 RESID 182 (H): HA 4.692 4.692 4.586 0.106 RESID 182 (H): C 174.586 174.586 176.474 -1.888 RESID 182 (H): CA 55.925 55.925 56.905 -0.980 RESID 182 (H): CB 29.405 29.405 30.151 -0.747 RESID 183 (M): N 121.088 121.088 116.984 4.104 RESID 183 (M): HA 4.445 4.445 4.159 0.286 RESID 183 (M): C 175.545 175.545 175.473 0.072 RESID 183 (M): CA 55.680 55.680 57.063 -1.383 RESID 183 (M): CB 32.971 32.971 32.043 0.928 RESID 183 (M): H 8.407 8.407 8.059 0.348 RESID 184 (D): N 121.533 121.533 118.489 3.044 RESID 184 (D): HA 4.610 4.610 4.831 -0.221 RESID 184 (D): C 176.262 176.262 175.919 0.343 RESID 184 (D): CA 54.388 54.388 53.821 0.568 RESID 184 (D): CB 41.339 41.339 43.331 -1.992 RESID 184 (D): H 8.274 8.274 8.322 -0.048 RESID 185 (S): N 115.983 115.983 116.675 -0.692 RESID 185 (S): HA 4.457 4.457 4.477 -0.020 RESID 185 (S): C 174.746 174.746 175.302 -0.556 RESID 185 (S): CA 58.809 58.809 58.806 0.003 RESID 185 (S): CB 63.859 63.859 63.213 0.646 RESID 185 (S): H 8.207 8.207 8.274 -0.067 RESID 186 (S): N 118.113 118.113 115.151 2.962 RESID 186 (S): HA 4.454 4.454 4.296 0.158 RESID 186 (S): C 175.037 175.037 175.298 -0.261 RESID 186 (S): CA 59.085 59.085 59.925 -0.840 RESID 186 (S): CB 63.729 63.729 63.150 0.579 RESID 186 (S): H 8.412 8.412 8.027 0.385 RESID 187 (I): N 122.109 122.109 121.220 0.889 RESID 187 (I): HA 4.100 4.100 3.801 0.299 RESID 187 (I): C 176.356 176.356 175.872 0.484 RESID 187 (I): CA 62.299 62.299 63.362 -1.063 RESID 187 (I): CB 38.038 38.038 38.105 -0.067 RESID 187 (I): H 8.251 8.251 7.314 0.937 RESID 188 (S): N 117.464 117.464 111.649 5.815 RESID 188 (S): HA 4.284 4.284 4.196 0.088 RESID 188 (S): C 175.196 175.196 174.596 0.600 RESID 188 (S): CA 59.718 59.718 59.000 0.718 RESID 188 (S): CB 63.585 63.585 62.886 0.699 RESID 188 (S): H 8.121 8.121 8.318 -0.197 RESID 189 (K): N 122.035 122.035 126.405 -4.370 RESID 189 (K): HA 4.105 4.105 3.937 0.168 RESID 189 (K): C 178.453 178.453 178.395 0.058 RESID 189 (K): CA 58.526 58.526 59.751 -1.225 RESID 189 (K): CB 32.401 32.401 32.383 0.019 RESID 189 (K): H 8.185 8.185 8.513 -0.328 RESID 190 (Q): N 119.706 119.706 119.279 0.427 RESID 190 (Q): HA 4.156 4.156 4.025 0.131 RESID 190 (Q): C 177.554 177.554 178.061 -0.507 RESID 190 (Q): CA 58.010 58.010 58.679 -0.669 RESID 190 (Q): CB 28.827 28.827 27.838 0.989 RESID 190 (Q): H 8.166 8.166 8.538 -0.372 RESID 191 (A): N 122.733 122.733 119.547 3.186 RESID 191 (A): HA 4.142 4.142 4.273 -0.131 RESID 191 (A): C 178.843 178.843 179.296 -0.453 RESID 191 (A): CA 54.410 54.410 54.445 -0.035 RESID 191 (A): CB 18.632 18.632 18.081 0.551 RESID 191 (A): H 8.245 8.245 8.364 -0.119 RESID 192 (L): N 117.872 117.872 119.107 -1.235 RESID 192 (L): HA 4.134 4.134 4.114 0.020 RESID 192 (L): C 178.558 178.558 178.910 -0.352 RESID 192 (L): CA 57.246 57.246 57.507 -0.261 RESID 192 (L): CB 41.748 41.748 42.149 -0.401 RESID 192 (L): H 8.054 8.054 7.460 0.594 RESID 193 (S): N 114.424 114.424 113.604 0.820 RESID 193 (S): HA 4.299 4.299 4.218 0.081 RESID 193 (S): C 176.327 176.327 176.776 -0.449 RESID 193 (S): CA 60.659 60.659 60.421 0.238 RESID 193 (S): CB 63.268 63.268 62.939 0.329 RESID 193 (S): H 8.057 8.057 8.506 -0.449 RESID 194 (E): N 121.340 121.340 122.562 -1.222 RESID 194 (E): HA 4.230 4.230 3.949 0.281 RESID 194 (E): C 178.155 178.155 178.614 -0.459 RESID 194 (E): CA 58.121 58.121 59.167 -1.046 RESID 194 (E): CB 29.206 29.206 28.583 0.623 RESID 194 (E): H 8.039 8.039 8.362 -0.323 RESID 195 (I): N 119.134 119.134 120.413 -1.279 RESID 195 (I): HA 3.832 3.832 3.869 -0.037 RESID 195 (I): C 177.279 177.279 177.170 0.109 RESID 195 (I): CA 63.991 63.991 63.047 0.944 RESID 195 (I): CB 37.968 37.968 37.973 -0.005 RESID 195 (I): H 7.918 7.918 7.709 0.209 RESID 196 (E): N 119.823 119.823 120.270 -0.447 RESID 196 (E): HA 4.111 4.111 4.017 0.094 RESID 196 (E): C 178.239 178.239 177.704 0.535 RESID 196 (E): CA 58.518 58.518 58.748 -0.230 RESID 196 (E): CB 29.353 29.353 28.849 0.504 RESID 196 (E): H 8.159 8.159 8.465 -0.306 RESID 197 (T): N 112.638 112.638 115.439 -2.801 RESID 197 (T): HA 4.193 4.193 4.310 -0.117 RESID 197 (T): C 175.843 175.843 176.605 -0.762 RESID 197 (T): CA 64.214 64.214 64.280 -0.066 RESID 197 (T): CB 69.353 69.353 68.530 0.823 RESID 197 (T): H 7.976 7.976 7.559 0.417 RESID 198 (R): N 120.624 120.624 119.700 0.924 RESID 198 (R): HA 4.492 4.492 4.168 0.324 RESID 198 (R): C 176.678 176.678 177.543 -0.865 RESID 198 (R): CA 56.393 56.393 58.996 -2.603 RESID 198 (R): CB 29.911 29.911 30.543 -0.632 RESID 198 (R): H 7.891 7.891 8.362 -0.471 RESID 199 (H): N 118.587 118.587 116.968 1.619 RESID 199 (H): HA 4.540 4.540 4.658 -0.118 RESID 199 (H): C 175.801 175.801 177.376 -1.575 RESID 199 (H): CA 57.741 57.741 57.969 -0.228 RESID 199 (H): CB 28.876 28.876 31.843 -2.967 RESID 199 (H): H 8.004 8.004 7.526 0.478 RESID 200 (S): N 115.289 115.289 116.198 -0.909 RESID 200 (S): HA 4.170 4.170 4.060 0.110 RESID 200 (S): C 176.444 176.444 176.584 -0.140 RESID 200 (S): CA 61.444 61.444 62.240 -0.797 RESID 200 (S): CB 62.952 62.952 62.816 0.136 RESID 200 (S): H 8.501 8.501 8.577 -0.076 RESID 201 (E): N 122.331 122.331 121.975 0.356 RESID 201 (E): HA 4.174 4.174 4.037 0.137 RESID 201 (E): C 178.089 178.089 178.940 -0.851 RESID 201 (E): CA 58.783 58.783 59.022 -0.239 RESID 201 (E): CB 28.655 28.655 29.462 -0.807 RESID 201 (E): H 8.724 8.724 7.566 1.158 RESID 202 (I): N 119.106 119.106 120.330 -1.224 RESID 202 (I): HA 3.789 3.789 3.622 0.167 RESID 202 (I): C 177.324 177.324 178.052 -0.728 RESID 202 (I): CA 64.184 64.184 65.116 -0.932 RESID 202 (I): CB 37.524 37.524 37.501 0.023 RESID 202 (I): H 7.975 7.975 8.204 -0.229 RESID 203 (I): N 119.885 119.885 119.249 0.636 RESID 203 (I): HA 3.836 3.836 3.693 0.143 RESID 203 (I): C 178.007 178.007 178.180 -0.173 RESID 203 (I): CA 63.751 63.751 62.514 1.237 RESID 203 (I): CB 37.353 37.353 36.007 1.346 RESID 203 (I): H 7.705 7.705 7.490 0.215 RESID 204 (K): N 119.918 119.918 120.822 -0.904 RESID 204 (K): HA 4.160 4.160 3.987 0.173 RESID 204 (K): C 179.452 179.452 179.258 0.194 RESID 204 (K): CA 59.072 59.072 60.038 -0.966 RESID 204 (K): CB 32.297 32.297 32.411 -0.114 RESID 204 (K): H 7.602 7.602 7.959 -0.357 RESID 205 (L): N 120.968 120.968 119.611 1.357 RESID 205 (L): HA 4.143 4.143 3.952 0.191 RESID 205 (L): C 178.426 178.426 179.246 -0.820 RESID 205 (L): CA 57.684 57.684 58.283 -0.599 RESID 205 (L): CB 41.765 41.765 41.611 0.154 RESID 205 (L): H 8.002 8.002 8.530 -0.528 RESID 206 (E): N 118.707 118.707 118.247 0.460 RESID 206 (E): HA 3.822 3.822 3.855 -0.033 RESID 206 (E): C 178.165 178.165 179.495 -1.330 RESID 206 (E): CA 60.003 60.003 59.713 0.290 RESID 206 (E): CB 28.634 28.634 29.184 -0.550 RESID 206 (E): H 8.499 8.499 7.812 0.687 RESID 207 (N): N 116.838 116.838 118.889 -2.051 RESID 207 (N): HA 4.505 4.505 4.515 -0.010 RESID 207 (N): C 177.590 177.590 177.763 -0.173 RESID 207 (N): CA 55.969 55.969 55.910 0.059 RESID 207 (N): CB 38.386 38.386 38.577 -0.191 RESID 207 (N): H 8.361 8.361 7.988 0.373 RESID 208 (S): N 116.901 116.901 116.090 0.811 RESID 208 (S): HA 4.383 4.383 4.238 0.145 RESID 208 (S): C 175.599 175.599 176.790 -1.191 RESID 208 (S): CA 62.212 62.212 61.667 0.545 RESID 208 (S): CB 63.469 63.469 63.092 0.377 RESID 208 (S): H 8.095 8.095 8.580 -0.485 RESID 209 (I): N 120.945 120.945 121.232 -0.287 RESID 209 (I): HA 3.782 3.782 3.912 -0.130 RESID 209 (I): C 177.524 177.524 177.772 -0.248 RESID 209 (I): CA 64.398 64.398 63.953 0.445 RESID 209 (I): CB 37.161 37.161 38.046 -0.885 RESID 209 (I): H 8.060 8.060 7.766 0.294 RESID 210 (R): N 120.846 120.846 119.341 1.505 RESID 210 (R): HA 3.996 3.996 4.240 -0.244 RESID 210 (R): C 178.482 178.482 178.525 -0.043 RESID 210 (R): CA 59.779 59.779 59.111 0.668 RESID 210 (R): CB 29.646 29.646 30.247 -0.601 RESID 210 (R): H 8.074 8.074 7.374 0.700 RESID 211 (E): N 118.024 118.024 120.381 -2.357 RESID 211 (E): HA 4.189 4.189 4.271 -0.082 RESID 211 (E): C 179.010 179.010 178.687 0.323 RESID 211 (E): CA 58.833 58.833 59.151 -0.318 RESID 211 (E): CB 28.961 28.961 29.981 -1.020 RESID 211 (E): H 8.035 8.035 8.453 -0.418 RESID 212 (L): N 119.851 119.851 118.956 0.895 RESID 212 (L): HA 4.195 4.195 3.985 0.210 RESID 212 (L): C 177.894 177.894 178.838 -0.944 RESID 212 (L): CA 57.187 57.187 58.031 -0.844 RESID 212 (L): CB 41.907 41.907 41.609 0.298 RESID 212 (L): H 8.082 8.082 7.810 0.272 RESID 213 (H): N 117.539 117.539 118.450 -0.911 RESID 213 (H): HA 4.072 4.072 4.072 0.000 RESID 213 (H): C 176.235 176.235 177.366 -1.131 RESID 213 (H): CA 60.076 60.076 59.923 0.153 RESID 213 (H): CB 28.658 28.658 29.594 -0.936 RESID 213 (H): H 8.393 8.393 7.728 0.665 RESID 214 (D): N 119.438 119.438 119.612 -0.174 RESID 214 (D): HA 4.318 4.318 4.021 0.297 RESID 214 (D): C 177.999 177.999 178.709 -0.710 RESID 214 (D): CA 57.348 57.348 56.986 0.362 RESID 214 (D): CB 39.758 39.758 40.917 -1.159 RESID 214 (D): H 8.506 8.506 7.626 0.880 RESID 215 (M): N 119.774 119.774 119.871 -0.097 RESID 215 (M): HA 4.229 4.229 3.980 0.249 RESID 215 (M): C 178.255 178.255 178.249 0.006 RESID 215 (M): CA 58.675 58.675 59.049 -0.374 RESID 215 (M): CB 32.770 32.770 32.535 0.235 RESID 215 (M): H 8.097 8.097 8.043 0.054 RESID 216 (F): N 118.344 118.344 119.971 -1.627 RESID 216 (F): HA 4.246 4.246 4.052 0.194 RESID 216 (F): C 177.330 177.330 177.797 -0.467 RESID 216 (F): CA 61.052 61.052 61.905 -0.853 RESID 216 (F): CB 38.761 38.761 38.771 -0.010 RESID 216 (F): H 8.257 8.257 8.248 0.009 RESID 217 (M): N 117.467 117.467 115.641 1.826 RESID 217 (M): HA 4.229 4.229 4.180 0.049 RESID 217 (M): C 178.469 178.469 177.310 1.159 RESID 217 (M): CA 57.564 57.564 58.116 -0.552 RESID 217 (M): CB 30.952 30.952 32.467 -1.515 RESID 217 (M): H 8.094 8.094 8.247 -0.153 RESID 218 (D): N 119.458 119.458 120.967 -1.509 RESID 218 (D): HA 4.508 4.508 4.444 0.064 RESID 218 (D): C 178.501 178.501 178.697 -0.196 RESID 218 (D): CA 56.393 56.393 56.829 -0.436 RESID 218 (D): CB 40.027 40.027 41.092 -1.065 RESID 218 (D): H 8.007 8.007 8.007 0.000 RESID 219 (M): N 119.113 119.113 118.780 0.333 RESID 219 (M): HA 4.185 4.185 4.095 0.090 RESID 219 (M): C 177.469 177.469 177.939 -0.470 RESID 219 (M): CA 57.982 57.982 58.479 -0.497 RESID 219 (M): CB 32.437 32.437 32.240 0.197 RESID 219 (M): H 8.013 8.013 8.506 -0.493 RESID 220 (A): N 121.361 121.361 122.110 -0.749 RESID 220 (A): HA 3.911 3.911 3.971 -0.060 RESID 220 (A): C 179.099 179.099 179.348 -0.249 RESID 220 (A): CA 55.165 55.165 54.618 0.547 RESID 220 (A): CB 18.042 18.042 17.825 0.217 RESID 220 (A): H 8.349 8.349 7.616 0.733 RESID 221 (M): N 114.957 114.957 118.357 -3.400 RESID 221 (M): HA 4.245 4.245 4.308 -0.063 RESID 221 (M): C 178.381 178.381 178.582 -0.201 RESID 221 (M): CA 57.652 57.652 59.289 -1.637 RESID 221 (M): CB 32.256 32.256 32.775 -0.519 RESID 221 (M): H 7.872 7.872 8.087 -0.215 RESID 222 (L): N 120.635 120.635 118.926 1.709 RESID 222 (L): HA 4.198 4.198 4.084 0.114 RESID 222 (L): C 178.808 178.808 179.021 -0.213 RESID 222 (L): CA 57.339 57.339 57.787 -0.448 RESID 222 (L): CB 42.080 42.080 40.752 1.328 RESID 222 (L): H 7.777 7.777 7.941 -0.164 RESID 223 (V): N 116.988 116.988 118.382 -1.394 RESID 223 (V): HA 3.782 3.782 3.567 0.215 RESID 223 (V): C 177.088 177.088 177.694 -0.606 RESID 223 (V): CA 64.764 64.764 66.504 -1.740 RESID 223 (V): CB 31.934 31.934 31.427 0.507 RESID 223 (V): H 7.858 7.858 7.853 0.005 RESID 224 (E): N 118.582 118.582 118.073 0.509 RESID 224 (E): HA 4.133 4.133 4.133 -0.000 RESID 224 (E): C 177.274 177.274 178.482 -1.208 RESID 224 (E): CA 57.739 57.739 58.643 -0.904 RESID 224 (E): CB 28.961 28.961 29.415 -0.454 RESID 224 (E): H 8.081 8.081 7.761 0.320 RESID 225 (S): N 113.004 113.004 115.936 -2.932 RESID 225 (S): HA 4.498 4.498 4.379 0.119 RESID 225 (S): C 174.990 174.990 176.395 -1.405 RESID 225 (S): CA 59.224 59.224 60.060 -0.836 RESID 225 (S): CB 63.845 63.845 63.712 0.133 RESID 225 (S): H 7.871 7.871 8.107 -0.236 RESID 226 (Q): N 121.028 121.028 121.897 -0.869 RESID 226 (Q): HA 4.487 4.487 4.313 0.174 RESID 226 (Q): C 176.567 176.567 178.161 -1.594 RESID 226 (Q): CA 55.489 55.489 55.832 -0.343 RESID 226 (Q): CB 28.198 28.198 28.318 -0.120 RESID 226 (Q): H 8.023 8.023 7.879 0.144 RESID 227 (G): N 108.578 108.578 109.164 -0.586 RESID 227 (G): C 175.181 175.181 175.654 -0.473 RESID 227 (G): CA 47.163 47.163 46.955 0.208 RESID 227 (G): H 8.227 8.227 8.702 -0.475 RESID 228 (E): N 120.335 120.335 120.699 -0.364 RESID 228 (E): HA 4.240 4.240 4.103 0.137 RESID 228 (E): C 178.110 178.110 178.617 -0.507 RESID 228 (E): CA 58.371 58.371 59.035 -0.664 RESID 228 (E): CB 29.022 29.022 29.281 -0.259 RESID 228 (E): H 8.439 8.439 7.713 0.726 RESID 229 (M): N 118.999 118.999 118.661 0.338 RESID 229 (M): HA 4.264 4.264 4.349 -0.085 RESID 229 (M): C 177.966 177.966 178.759 -0.793 RESID 229 (M): CA 57.836 57.836 56.834 1.002 RESID 229 (M): CB 32.542 32.542 32.852 -0.310 RESID 229 (M): H 8.063 8.063 8.407 -0.344 RESID 230 (I): N 118.926 118.926 120.502 -1.576 RESID 230 (I): HA 3.724 3.724 3.634 0.090 RESID 230 (I): C 177.199 177.199 177.581 -0.382 RESID 230 (I): CA 64.318 64.318 64.544 -0.226 RESID 230 (I): CB 36.634 36.634 37.848 -1.214 RESID 230 (I): H 8.094 8.094 7.727 0.367 RESID 231 (D): N 120.142 120.142 119.899 0.243 RESID 231 (D): HA 4.402 4.402 4.390 0.012 RESID 231 (D): C 178.376 178.376 179.057 -0.681 RESID 231 (D): CA 57.251 57.251 57.243 0.008 RESID 231 (D): CB 40.576 40.576 40.609 -0.033 RESID 231 (D): H 8.017 8.017 7.749 0.268 RESID 232 (R): N 118.772 118.772 118.977 -0.205 RESID 232 (R): HA 4.182 4.182 4.074 0.108 RESID 232 (R): C 179.319 179.319 178.915 0.404 RESID 232 (R): CA 58.325 58.325 58.756 -0.431 RESID 232 (R): CB 29.957 29.957 29.656 0.301 RESID 232 (R): H 7.867 7.867 8.008 -0.141 RESID 233 (I): N 121.049 121.049 117.548 3.501 RESID 233 (I): HA 3.782 3.782 3.835 -0.053 RESID 233 (I): C 177.345 177.345 177.383 -0.038 RESID 233 (I): CA 65.316 65.316 64.100 1.216 RESID 233 (I): CB 36.915 36.915 37.425 -0.510 RESID 233 (I): H 8.350 8.350 7.242 1.108 RESID 234 (E): N 119.447 119.447 120.405 -0.958 RESID 234 (E): HA 3.838 3.838 4.007 -0.169 RESID 234 (E): C 177.650 177.650 178.960 -1.310 RESID 234 (E): CA 59.954 59.954 59.490 0.464 RESID 234 (E): CB 28.443 28.443 29.627 -1.184 RESID 234 (E): H 8.631 8.631 8.250 0.381 RESID 235 (Y): N 118.498 118.498 119.777 -1.279 RESID 235 (Y): HA 4.268 4.268 4.199 0.069 RESID 235 (Y): C 177.696 177.696 177.324 0.372 RESID 235 (Y): CA 60.773 60.773 61.025 -0.252 RESID 235 (Y): CB 38.560 38.560 38.246 0.314 RESID 235 (Y): H 8.256 8.256 8.038 0.218 RESID 236 (N): N 117.951 117.951 117.837 0.114 RESID 236 (N): HA 4.470 4.470 4.433 0.037 RESID 236 (N): C 177.240 177.240 176.909 0.331 RESID 236 (N): CA 56.520 56.520 56.079 0.441 RESID 236 (N): CB 39.307 39.307 37.958 1.349 RESID 236 (N): H 8.006 8.006 7.687 0.319 RESID 237 (V): N 120.125 120.125 121.067 -0.942 RESID 237 (V): HA 3.644 3.644 3.540 0.104 RESID 237 (V): C 177.249 177.249 177.407 -0.158 RESID 237 (V): CA 66.947 66.947 66.818 0.129 RESID 237 (V): CB 31.552 31.552 31.442 0.110 RESID 237 (V): H 8.610 8.610 8.375 0.235 RESID 238 (E): N 118.970 118.970 118.641 0.329 RESID 238 (E): HA 3.847 3.847 3.688 0.159 RESID 238 (E): C 178.608 178.608 178.603 0.005 RESID 238 (E): CA 59.901 59.901 59.890 0.011 RESID 238 (E): CB 28.611 28.611 29.036 -0.425 RESID 238 (E): H 8.418 8.418 7.841 0.577 RESID 239 (H): N 115.486 115.486 118.025 -2.539 RESID 239 (H): HA 4.426 4.426 4.345 0.081 RESID 239 (H): C 176.835 176.835 177.171 -0.336 RESID 239 (H): CA 58.269 58.269 59.785 -1.516 RESID 239 (H): CB 28.448 28.448 29.764 -1.316 RESID 239 (H): H 7.990 7.990 7.628 0.362 RESID 240 (A): N 123.105 123.105 120.244 2.861 RESID 240 (A): HA 4.162 4.162 4.112 0.050 RESID 240 (A): C 178.613 178.613 180.291 -1.678 RESID 240 (A): CA 55.386 55.386 54.826 0.560 RESID 240 (A): CB 18.592 18.592 18.253 0.339 RESID 240 (A): H 8.147 8.147 7.706 0.441 RESID 241 (V): N 117.142 117.142 119.096 -1.954 RESID 241 (V): HA 3.505 3.505 3.699 -0.194 RESID 241 (V): C 177.530 177.530 177.707 -0.177 RESID 241 (V): CA 66.823 66.823 66.195 0.628 RESID 241 (V): CB 31.286 31.286 31.827 -0.541 RESID 241 (V): H 8.273 8.273 8.053 0.220 RESID 242 (D): N 118.787 118.787 121.264 -2.477 RESID 242 (D): HA 4.334 4.334 4.239 0.095 RESID 242 (D): C 178.056 178.056 178.561 -0.505 RESID 242 (D): CA 57.492 57.492 57.331 0.161 RESID 242 (D): CB 40.844 40.844 40.274 0.570 RESID 242 (D): H 7.979 7.979 8.376 -0.397 RESID 243 (Y): N 118.780 118.780 120.058 -1.278 RESID 243 (Y): HA 4.053 4.053 4.054 -0.001 RESID 243 (Y): C 178.107 178.107 178.106 0.001 RESID 243 (Y): CA 61.771 61.771 61.793 -0.022 RESID 243 (Y): CB 38.716 38.716 38.585 0.131 RESID 243 (Y): H 7.899 7.899 7.818 0.081 RESID 244 (V): N 118.576 118.576 117.672 0.904 RESID 244 (V): HA 3.515 3.515 3.640 -0.125 RESID 244 (V): C 177.290 177.290 178.020 -0.730 RESID 244 (V): CA 66.748 66.748 66.663 0.085 RESID 244 (V): CB 31.458 31.458 31.490 -0.032 RESID 244 (V): H 8.168 8.168 7.951 0.217 RESID 245 (E): N 118.259 118.259 119.135 -0.876 RESID 245 (E): HA 3.859 3.859 4.067 -0.208 RESID 245 (E): C 178.882 178.882 179.168 -0.286 RESID 245 (E): CA 59.836 59.836 59.336 0.500 RESID 245 (E): CB 28.159 28.159 29.064 -0.905 RESID 245 (E): H 8.660 8.660 7.997 0.663 RESID 246 (R): N 118.067 118.067 117.774 0.293 RESID 246 (R): HA 4.025 4.025 4.118 -0.093 RESID 246 (R): C 177.943 177.943 178.109 -0.166 RESID 246 (R): CA 58.811 58.811 57.859 0.952 RESID 246 (R): CB 30.026 30.026 29.865 0.161 RESID 246 (R): H 7.939 7.939 8.205 -0.266 RESID 247 (A): N 121.118 121.118 122.147 -1.029 RESID 247 (A): HA 4.130 4.130 4.248 -0.118 RESID 247 (A): C 179.284 179.284 179.410 -0.126 RESID 247 (A): CA 54.422 54.422 54.317 0.105 RESID 247 (A): CB 18.630 18.630 19.451 -0.821 RESID 247 (A): H 7.864 7.864 7.585 0.279 RESID 248 (V): HA 4.133 4.133 3.537 0.596 RESID 248 (V): C 176.226 176.226 177.735 -1.509 RESID 248 (V): CA 62.809 62.809 66.394 -3.585 RESID 248 (V): CB 32.530 32.530 31.471 1.059 RESID 248 (V): H 7.795 7.795 8.604 -0.809 RESID 249 (S): N 115.834 115.834 114.092 1.742 RESID 249 (S): HA 4.388 4.388 4.092 0.296 RESID 249 (S): C 174.487 174.487 176.021 -1.534 RESID 249 (S): CA 59.228 59.228 60.898 -1.670 RESID 249 (S): CB 63.749 63.749 62.228 1.521 RESID 249 (S): H 7.763 7.763 8.001 -0.238 RESID 250 (D): N 121.506 121.506 121.556 -0.050 RESID 250 (D): HA 4.386 4.386 4.616 -0.230 RESID 250 (D): C 177.084 177.084 177.856 -0.772 RESID 250 (D): CA 54.533 54.533 56.550 -2.017 RESID 250 (D): CB 41.098 41.098 40.884 0.214 RESID 250 (D): H 8.323 8.323 8.414 -0.091 RESID 251 (T): N 114.645 114.645 114.020 0.625 RESID 251 (T): HA 4.194 4.194 4.109 0.085 RESID 251 (T): C 175.317 175.317 175.407 -0.090 RESID 251 (T): CA 63.430 63.430 63.431 -0.001 RESID 251 (T): CB 69.285 69.285 68.787 0.498 RESID 251 (T): H 8.037 8.037 7.827 0.210 RESID 252 (K): N 121.703 121.703 121.688 0.015 RESID 252 (K): HA 4.192 4.192 3.937 0.255 RESID 252 (K): C 177.074 177.074 176.957 0.117 RESID 252 (K): CA 57.401 57.401 58.714 -1.313 RESID 252 (K): CB 32.143 32.143 32.517 -0.373 RESID 252 (K): H 8.234 8.234 7.688 0.546 RESID 253 (K): N 119.499 119.499 114.204 5.295 RESID 253 (K): HA 4.213 4.213 3.951 0.262 RESID 253 (K): C 176.337 176.337 175.368 0.969 RESID 253 (K): CA 57.015 57.015 57.531 -0.516 RESID 253 (K): CB 32.840 32.840 31.948 0.891 RESID 253 (K): H 7.880 7.880 8.503 -0.623 RESID 254 (A): N 123.231 123.231 118.596 4.635 RESID 254 (A): HA 4.285 4.285 4.426 -0.141 RESID 254 (A): C 177.856 177.856 175.640 2.216 RESID 254 (A): CA 52.979 52.979 52.172 0.807 RESID 254 (A): CB 19.004 19.004 20.367 -1.363 RESID 254 (A): H 8.020 8.020 7.637 0.383 RESID 255 (V): N 117.933 117.933 120.097 -2.164 RESID 255 (V): HA 4.008 4.008 4.249 -0.241 RESID 255 (V): C 176.379 176.379 175.370 1.009 RESID 255 (V): CA 62.951 62.951 61.953 0.998 RESID 255 (V): CB 32.572 32.572 31.640 0.932 RESID 255 (V): H 7.882 7.882 8.395 -0.513 RESID 256 (K): N 122.825 122.825 120.079 2.746 RESID 256 (K): HA 4.188 4.188 4.558 -0.370 RESID 256 (K): C 176.537 176.537 174.593 1.944 RESID 256 (K): CA 57.037 57.037 56.154 0.883 RESID 256 (K): CB 32.665 32.665 35.292 -2.627 RESID 256 (K): H 8.109 8.109 7.533 0.576 RESID 257 (Y): N 119.393 119.393 122.477 -3.084 RESID 257 (Y): HA 4.529 4.529 4.514 0.015 RESID 257 (Y): C 175.850 175.850 174.432 1.418 RESID 257 (Y): CA 58.124 58.124 58.801 -0.677 RESID 257 (Y): CB 38.603 38.603 38.904 -0.301 RESID 257 (Y): H 7.921 7.921 8.415 -0.494 RESID 258 (Q): N 120.883 120.883 124.691 -3.808 RESID 258 (Q): HA 4.276 4.276 3.899 0.377 RESID 258 (Q): C 176.209 176.209 175.111 1.098 RESID 258 (Q): CA 56.411 56.411 57.343 -0.932 RESID 258 (Q): CB 29.223 29.223 28.779 0.444 RESID 258 (Q): H 8.122 8.122 8.144 -0.022 RESID 259 (S): N 116.610 116.610 112.145 4.465 RESID 259 (S): HA 4.401 4.401 4.572 -0.171 RESID 259 (S): C 175.485 175.485 175.972 -0.487 RESID 259 (S): CA 58.908 58.908 58.699 0.209 RESID 259 (S): CB 63.212 63.212 63.188 0.025 RESID 259 (S): H 8.243 8.243 8.387 -0.144 RESID 260 (K): N 123.792 123.792 123.203 0.589 RESID 260 (K): HA 4.155 4.155 4.167 -0.012 RESID 260 (K): C 177.812 177.812 178.011 -0.199 RESID 260 (K): CA 58.295 58.295 58.993 -0.698 RESID 260 (K): CB 31.823 31.823 32.169 -0.346 RESID 260 (K): H 8.459 8.459 8.548 -0.089 RESID 261 (A): N 122.222 122.222 121.104 1.118 RESID 261 (A): HA 4.190 4.190 4.144 0.046 RESID 261 (A): C 179.093 179.093 179.786 -0.693 RESID 261 (A): CA 54.348 54.348 54.542 -0.194 RESID 261 (A): CB 18.713 18.713 18.093 0.620 RESID 261 (A): H 8.127 8.127 8.501 -0.374 RESID 262 (R): N 119.361 119.361 118.420 0.941 RESID 262 (R): HA 4.044 4.044 4.011 0.033 RESID 262 (R): C 177.637 177.637 178.608 -0.971 RESID 262 (R): CA 58.982 58.982 59.694 -0.712 RESID 262 (R): CB 29.255 29.255 30.084 -0.829 RESID 262 (R): H 7.981 7.981 7.985 -0.004 RESID 263 (R): N 118.635 118.635 118.836 -0.201 RESID 263 (R): HA 3.881 3.881 4.169 -0.288 RESID 263 (R): C 177.705 177.705 178.872 -1.167 RESID 263 (R): CA 59.421 59.421 58.468 0.953 RESID 263 (R): CB 29.195 29.195 30.141 -0.946 RESID 263 (R): H 8.134 8.134 7.845 0.289 RESID 264 (K): N 118.667 118.667 120.143 -1.476 RESID 264 (K): HA 3.953 3.953 4.152 -0.199 RESID 264 (K): C 177.731 177.731 178.697 -0.966 RESID 264 (K): CA 59.864 59.864 58.176 1.688 RESID 264 (K): CB 32.175 32.175 32.235 -0.060 RESID 264 (K): H 7.935 7.935 8.121 -0.186 RESID 265 (K): N 117.648 117.648 119.672 -2.024 RESID 265 (K): HA 3.873 3.873 4.022 -0.149 RESID 265 (K): C 178.066 178.066 178.869 -0.803 RESID 265 (K): CA 60.158 60.158 59.458 0.700 RESID 265 (K): CB 32.371 32.371 32.035 0.335 RESID 265 (K): H 7.796 7.796 7.753 0.043 RESID 266 (I): N 117.163 117.163 118.555 -1.392 RESID 266 (I): HA 3.583 3.583 3.815 -0.232 RESID 266 (I): C 177.318 177.318 177.720 -0.402 RESID 266 (I): CA 65.301 65.301 64.456 0.845 RESID 266 (I): CB 36.677 36.677 37.804 -1.127 RESID 266 (I): H 8.130 8.130 7.792 0.338 RESID 267 (M): N 118.117 118.117 115.268 2.849 RESID 267 (M): HA 4.017 4.017 4.314 -0.297 RESID 267 (M): C 178.209 178.209 177.239 0.970 RESID 267 (M): CA 59.376 59.376 57.651 1.725 RESID 267 (M): CB 31.688 31.688 33.007 -1.319 RESID 267 (M): H 8.254 8.254 7.754 0.500 RESID 268 (I): N 119.181 119.181 118.158 1.023 RESID 268 (I): HA 3.564 3.564 3.959 -0.395 RESID 268 (I): C 177.990 177.990 177.802 0.188 RESID 268 (I): CA 66.043 66.043 64.096 1.947 RESID 268 (I): CB 37.361 37.361 38.800 -1.439 RESID 268 (I): H 8.283 8.283 7.513 0.770 RESID 269 (I): N 120.276 120.276 120.336 -0.060 RESID 269 (I): HA 3.547 3.547 3.833 -0.286 RESID 269 (I): C 177.703 177.703 178.122 -0.419 RESID 269 (I): CA 66.263 66.263 63.874 2.389 RESID 269 (I): CB 37.391 37.391 36.349 1.042 RESID 269 (I): H 8.194 8.194 8.667 -0.473 RESID 270 (I): N 118.447 118.447 119.630 -1.183 RESID 270 (I): HA 3.518 3.518 3.701 -0.183 RESID 270 (I): C 177.667 177.667 178.439 -0.772 RESID 270 (I): CA 66.082 66.082 64.561 1.521 RESID 270 (I): CB 37.342 37.342 37.074 0.268 RESID 270 (I): H 8.563 8.563 7.944 0.619 RESID 271 (C): N 116.817 116.817 119.794 -2.977 RESID 271 (C): HA 3.974 3.974 4.262 -0.288 RESID 271 (C): C 176.414 176.414 176.634 -0.220 RESID 271 (C): CA 64.957 64.957 61.748 3.209 RESID 271 (C): CB 26.969 26.969 26.809 0.160 RESID 271 (C): H 8.247 8.247 7.478 0.769 RESID 272 (C): N 116.793 116.793 120.471 -3.678 RESID 272 (C): HA 3.992 3.992 4.000 -0.008 RESID 272 (C): C 176.377 176.377 177.211 -0.834 RESID 272 (C): CA 64.853 64.853 64.003 0.850 RESID 272 (C): CB 26.896 26.896 27.684 -0.788 RESID 272 (C): H 8.268 8.268 8.070 0.198 RESID 273 (V): N 119.529 119.529 119.091 0.438 RESID 273 (V): HA 3.508 3.508 3.645 -0.137 RESID 273 (V): C 177.196 177.196 177.858 -0.662 RESID 273 (V): CA 66.849 66.849 67.258 -0.409 RESID 273 (V): CB 31.230 31.230 31.600 -0.370 RESID 273 (V): H 8.281 8.281 8.560 -0.279 RESID 274 (I): N 118.463 118.463 120.059 -1.596 RESID 274 (I): HA 3.539 3.539 3.684 -0.145 RESID 274 (I): C 177.642 177.642 177.987 -0.345 RESID 274 (I): CA 65.645 65.645 64.833 0.812 RESID 274 (I): CB 36.918 36.918 37.964 -1.046 RESID 274 (I): H 8.187 8.187 7.545 0.642 RESID 275 (L): N 118.477 118.477 120.261 -1.784 RESID 275 (L): HA 3.965 3.965 3.896 0.069 RESID 275 (L): C 178.758 178.758 179.117 -0.359 RESID 275 (L): CA 58.358 58.358 58.527 -0.169 RESID 275 (L): CB 41.568 41.568 41.029 0.539 RESID 275 (L): H 8.348 8.348 8.584 -0.235 RESID 276 (G): N 106.439 106.439 105.330 1.109 RESID 276 (G): C 174.680 174.680 176.211 -1.531 RESID 276 (G): CA 47.573 47.573 46.934 0.639 RESID 276 (G): H 8.625 8.625 7.702 0.923 RESID 277 (I): N 121.388 121.388 122.539 -1.151 RESID 277 (I): HA 3.635 3.635 3.859 -0.224 RESID 277 (I): C 178.896 178.896 177.562 1.334 RESID 277 (I): CA 65.852 65.852 64.104 1.748 RESID 277 (I): CB 37.514 37.514 38.090 -0.576 RESID 277 (I): H 8.432 8.432 8.070 0.362 RESID 278 (I): N 122.150 122.150 120.936 1.214 RESID 278 (I): HA 3.583 3.583 3.614 -0.031 RESID 278 (I): C 179.111 179.111 178.106 1.005 RESID 278 (I): CA 66.047 66.047 64.360 1.687 RESID 278 (I): CB 37.667 37.667 36.266 1.401 RESID 278 (I): H 8.409 8.409 8.268 0.141 RESID 279 (I): N 121.749 121.749 119.940 1.809 RESID 279 (I): HA 3.571 3.571 3.638 -0.067 RESID 279 (I): C 177.834 177.834 178.223 -0.389 RESID 279 (I): CA 66.021 66.021 65.886 0.135 RESID 279 (I): CB 37.514 37.514 37.572 -0.058 RESID 279 (I): H 8.880 8.880 7.412 1.468 RESID 280 (A): N 121.381 121.381 120.695 0.686 RESID 280 (A): HA 3.922 3.922 3.921 0.001 RESID 280 (A): C 179.122 179.122 179.030 0.092 RESID 280 (A): CA 55.524 55.524 54.798 0.726 RESID 280 (A): CB 18.533 18.533 18.036 0.497 RESID 280 (A): H 8.828 8.828 7.655 1.173 RESID 281 (S): N 110.877 110.877 113.568 -2.691 RESID 281 (S): HA 4.189 4.189 4.191 -0.002 RESID 281 (S): C 175.311 175.311 177.213 -1.902 RESID 281 (S): CA 61.913 61.913 61.751 0.162 RESID 281 (S): CB 63.680 63.680 63.314 0.366 RESID 281 (S): H 8.223 8.223 7.987 0.236 RESID 282 (T): N 114.883 114.883 116.578 -1.695 RESID 282 (T): HA 4.222 4.222 3.814 0.408 RESID 282 (T): C 176.463 176.463 176.684 -0.221 RESID 282 (T): CA 64.916 64.916 65.941 -1.025 RESID 282 (T): CB 69.227 69.227 68.592 0.635 RESID 282 (T): H 7.854 7.854 7.978 -0.124 RESID 283 (I): N 119.990 119.990 118.708 1.282 RESID 283 (I): HA 4.060 4.060 4.054 0.006 RESID 283 (I): C 176.934 176.934 177.481 -0.547 RESID 283 (I): CA 63.229 63.229 61.916 1.313 RESID 283 (I): CB 37.993 37.993 37.470 0.523 RESID 283 (I): H 8.222 8.222 7.851 0.371 RESID 284 (G): N 106.405 106.405 108.677 -2.272 RESID 284 (G): C 174.100 174.100 175.462 -1.362 RESID 284 (G): CA 46.073 46.073 45.206 0.867 RESID 284 (G): H 8.116 8.116 8.230 -0.114 RESID 285 (G): N 106.212 106.212 109.146 -2.934 RESID 285 (G): C 175.550 175.550 175.553 -0.003 RESID 285 (G): CA 46.052 46.052 44.805 1.247 RESID 285 (G): H 7.845 7.845 7.780 0.065 RESID 286 (I): N 117.370 117.370 119.244 -1.874 RESID 286 (I): HA 3.849 3.849 3.973 -0.124 RESID 286 (I): C 175.376 175.376 177.006 -1.630 RESID 286 (I): CA 63.071 63.071 63.364 -0.293 RESID 286 (I): CB 38.006 38.006 37.980 0.026 RESID 286 (I): H 7.720 7.720 7.737 -0.017 RESID 287 (F): N 117.041 117.041 119.674 -2.633 RESID 287 (F): HA 4.708 4.708 4.480 0.228 RESID 287 (F): C 175.096 175.096 176.894 -1.798 RESID 287 (F): CA 57.297 57.297 58.054 -0.757 RESID 287 (F): CB 39.358 39.358 38.529 0.829 RESID 287 (F): H 8.079 8.079 8.144 -0.065 N HA C CA CB H RESID 182 (H): ----- 0.106 -1.888 -0.980 -0.747 ----- RESID 183 (M): 4.104 0.286 0.072 -1.383 0.928 0.348 RESID 184 (D): 3.044 -0.221 0.343 0.568 -1.992 -0.048 RESID 185 (S): -0.692 -0.020 -0.556 0.003 0.646 -0.067 RESID 186 (S): 2.962 0.158 -0.261 -0.840 0.579 0.385 RESID 187 (I): 0.889 0.299 0.484 -1.063 -0.067 0.937 RESID 188 (S): 5.815 0.088 0.600 0.718 0.699 -0.197 RESID 189 (K): -4.370 0.168 0.058 -1.225 0.019 -0.328 RESID 190 (Q): 0.427 0.131 -0.507 -0.669 0.989 -0.372 RESID 191 (A): 3.186 -0.131 -0.453 -0.035 0.551 -0.119 RESID 192 (L): -1.235 0.020 -0.352 -0.261 -0.401 0.594 RESID 193 (S): 0.820 0.081 -0.449 0.238 0.329 -0.449 RESID 194 (E): -1.222 0.281 -0.459 -1.046 0.623 -0.323 RESID 195 (I): -1.279 -0.037 0.109 0.944 -0.005 0.209 RESID 196 (E): -0.447 0.094 0.535 -0.230 0.504 -0.306 RESID 197 (T): -2.801 -0.117 -0.762 -0.066 0.823 0.417 RESID 198 (R): 0.924 0.324 -0.865 -2.603 -0.632 -0.471 RESID 199 (H): 1.619 -0.118 -1.575 -0.228 -2.967 0.478 RESID 200 (S): -0.909 0.110 -0.140 -0.797 0.136 -0.076 RESID 201 (E): 0.356 0.137 -0.851 -0.239 -0.807 1.158 RESID 202 (I): -1.224 0.167 -0.728 -0.932 0.023 -0.229 RESID 203 (I): 0.636 0.143 -0.173 1.237 1.346 0.215 RESID 204 (K): -0.904 0.173 0.194 -0.966 -0.114 -0.357 RESID 205 (L): 1.357 0.191 -0.820 -0.599 0.154 -0.528 RESID 206 (E): 0.460 -0.033 -1.330 0.290 -0.550 0.687 RESID 207 (N): -2.051 -0.010 -0.173 0.059 -0.191 0.373 RESID 208 (S): 0.811 0.145 -1.191 0.545 0.377 -0.485 RESID 209 (I): -0.287 -0.130 -0.248 0.445 -0.885 0.294 RESID 210 (R): 1.505 -0.244 -0.043 0.668 -0.601 0.700 RESID 211 (E): -2.357 -0.082 0.323 -0.318 -1.020 -0.418 RESID 212 (L): 0.895 0.210 -0.944 -0.844 0.298 0.272 RESID 213 (H): -0.911 0.000 -1.131 0.153 -0.936 0.665 RESID 214 (D): -0.174 0.297 -0.710 0.362 -1.159 0.880 RESID 215 (M): -0.097 0.249 0.006 -0.374 0.235 0.054 RESID 216 (F): -1.627 0.194 -0.467 -0.853 -0.010 0.009 RESID 217 (M): 1.826 0.049 1.159 -0.552 -1.515 -0.153 RESID 218 (D): -1.509 0.064 -0.196 -0.436 -1.065 0.000 RESID 219 (M): 0.333 0.090 -0.470 -0.497 0.197 -0.493 RESID 220 (A): -0.749 -0.060 -0.249 0.547 0.217 0.733 RESID 221 (M): -3.400 -0.063 -0.201 -1.637 -0.519 -0.215 RESID 222 (L): 1.709 0.114 -0.213 -0.448 1.328 -0.164 RESID 223 (V): -1.394 0.215 -0.606 -1.740 0.507 0.005 RESID 224 (E): 0.509 -0.000 -1.208 -0.904 -0.454 0.320 RESID 225 (S): -2.932 0.119 -1.405 -0.836 0.133 -0.236 RESID 226 (Q): -0.869 0.174 -1.594 -0.343 -0.120 0.144 RESID 227 (G): -0.586 ----- -0.473 0.208 ----- -0.475 RESID 228 (E): -0.364 0.137 -0.507 -0.664 -0.259 0.726 RESID 229 (M): 0.338 -0.085 -0.793 1.002 -0.310 -0.344 RESID 230 (I): -1.576 0.090 -0.382 -0.226 -1.214 0.367 RESID 231 (D): 0.243 0.012 -0.681 0.008 -0.033 0.268 RESID 232 (R): -0.205 0.108 0.404 -0.431 0.301 -0.141 RESID 233 (I): 3.501 -0.053 -0.038 1.216 -0.510 1.108 RESID 234 (E): -0.958 -0.169 -1.310 0.464 -1.184 0.381 RESID 235 (Y): -1.279 0.069 0.372 -0.252 0.314 0.218 RESID 236 (N): 0.114 0.037 0.331 0.441 1.349 0.319 RESID 237 (V): -0.942 0.104 -0.158 0.129 0.110 0.235 RESID 238 (E): 0.329 0.159 0.005 0.011 -0.425 0.577 RESID 239 (H): -2.539 0.081 -0.336 -1.516 -1.316 0.362 RESID 240 (A): 2.861 0.050 -1.678 0.560 0.339 0.441 RESID 241 (V): -1.954 -0.194 -0.177 0.628 -0.541 0.220 RESID 242 (D): -2.477 0.095 -0.505 0.161 0.570 -0.397 RESID 243 (Y): -1.278 -0.001 0.001 -0.022 0.131 0.081 RESID 244 (V): 0.904 -0.125 -0.730 0.085 -0.032 0.217 RESID 245 (E): -0.876 -0.208 -0.286 0.500 -0.905 0.663 RESID 246 (R): 0.293 -0.093 -0.166 0.952 0.161 -0.266 RESID 247 (A): -1.029 -0.118 -0.126 0.105 -0.821 0.279 RESID 248 (V): ----- 0.596 -1.509 -3.585 1.059 -0.809 RESID 249 (S): 1.742 0.296 -1.534 -1.670 1.521 -0.238 RESID 250 (D): -0.050 -0.230 -0.772 -2.017 0.214 -0.091 RESID 251 (T): 0.625 0.085 -0.090 -0.001 0.498 0.210 RESID 252 (K): 0.015 0.255 0.117 -1.313 -0.373 0.546 RESID 253 (K): 5.295 0.262 0.969 -0.516 0.891 -0.623 RESID 254 (A): 4.635 -0.141 2.216 0.807 -1.363 0.383 RESID 255 (V): -2.164 -0.241 1.009 0.998 0.932 -0.513 RESID 256 (K): 2.746 -0.370 1.944 0.883 -2.627 0.576 RESID 257 (Y): -3.084 0.015 1.418 -0.677 -0.301 -0.494 RESID 258 (Q): -3.808 0.377 1.098 -0.932 0.444 -0.022 RESID 259 (S): 4.465 -0.171 -0.487 0.209 0.025 -0.144 RESID 260 (K): 0.589 -0.012 -0.199 -0.698 -0.346 -0.089 RESID 261 (A): 1.118 0.046 -0.693 -0.194 0.620 -0.374 RESID 262 (R): 0.941 0.033 -0.971 -0.712 -0.829 -0.004 RESID 263 (R): -0.201 -0.288 -1.167 0.953 -0.946 0.289 RESID 264 (K): -1.476 -0.199 -0.966 1.688 -0.060 -0.186 RESID 265 (K): -2.024 -0.149 -0.803 0.700 0.335 0.043 RESID 266 (I): -1.392 -0.232 -0.402 0.845 -1.127 0.338 RESID 267 (M): 2.849 -0.297 0.970 1.725 -1.319 0.500 RESID 268 (I): 1.023 -0.395 0.188 1.947 -1.439 0.770 RESID 269 (I): -0.060 -0.286 -0.419 2.389 1.042 -0.473 RESID 270 (I): -1.183 -0.183 -0.772 1.521 0.268 0.619 RESID 271 (C): -2.977 -0.288 -0.220 3.209 0.160 0.769 RESID 272 (C): -3.678 -0.008 -0.834 0.850 -0.788 0.198 RESID 273 (V): 0.438 -0.137 -0.662 -0.409 -0.370 -0.279 RESID 274 (I): -1.596 -0.145 -0.345 0.812 -1.046 0.642 RESID 275 (L): -1.784 0.069 -0.359 -0.169 0.539 -0.235 RESID 276 (G): 1.109 ----- -1.531 0.639 ----- 0.923 RESID 277 (I): -1.151 -0.224 1.334 1.748 -0.576 0.362 RESID 278 (I): 1.214 -0.031 1.005 1.687 1.401 0.141 RESID 279 (I): 1.809 -0.067 -0.389 0.135 -0.058 1.468 RESID 280 (A): 0.686 0.001 0.092 0.726 0.497 1.173 RESID 281 (S): -2.691 -0.002 -1.902 0.162 0.366 0.236 RESID 282 (T): -1.695 0.408 -0.221 -1.025 0.635 -0.124 RESID 283 (I): 1.282 0.006 -0.547 1.313 0.523 0.371 RESID 284 (G): -2.272 ----- -1.362 0.867 ----- -0.114 RESID 285 (G): -2.934 ----- -0.003 1.247 ----- 0.065 RESID 286 (I): -1.874 -0.124 -1.630 -0.293 0.026 -0.017 RESID 287 (F): -2.633 0.228 -1.798 -0.757 0.829 -0.065 DATA CS_STAT_INFO N RMS: 2.014 ppm Count: 104 Average Difference: 0.143 +/- 2.019 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 111 Average Difference: -0.032 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 106 Average Difference: 0.347 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 107 Average Difference: 0.025 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 103 Average Difference: 0.075 +/- 0.865 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 105 Average Difference: -0.137 +/- 0.450 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.257 0.225 RESID 181 (S): CA 58.334 58.334 59.684 -1.350 RESID 181 (S): CB 63.984 63.984 63.194 0.790 RESID 182 (H): HA 4.692 4.692 4.267 0.425 RESID 182 (H): C 174.586 174.586 175.670 -1.084 RESID 182 (H): CA 55.925 55.925 57.891 -1.966 RESID 182 (H): CB 29.405 29.405 28.586 0.819 RESID 183 (M): N 121.088 121.088 120.309 0.779 RESID 183 (M): HA 4.445 4.445 4.117 0.328 RESID 183 (M): C 175.545 175.545 177.448 -1.903 RESID 183 (M): CA 55.680 55.680 57.203 -1.523 RESID 183 (M): CB 32.971 32.971 32.414 0.557 RESID 183 (M): H 8.407 8.407 8.789 -0.382 RESID 184 (D): N 121.533 121.533 115.934 5.599 RESID 184 (D): HA 4.610 4.610 4.326 0.284 RESID 184 (D): C 176.262 176.262 176.888 -0.626 RESID 184 (D): CA 54.388 54.388 56.541 -2.153 RESID 184 (D): CB 41.339 41.339 40.067 1.272 RESID 184 (D): H 8.274 8.274 8.772 -0.498 RESID 185 (S): N 115.983 115.983 116.286 -0.303 RESID 185 (S): HA 4.457 4.457 4.535 -0.078 RESID 185 (S): C 174.746 174.746 173.889 0.857 RESID 185 (S): CA 58.809 58.809 58.869 -0.060 RESID 185 (S): CB 63.859 63.859 62.270 1.589 RESID 185 (S): H 8.207 8.207 7.956 0.251 RESID 186 (S): N 118.113 118.113 115.099 3.014 RESID 186 (S): HA 4.454 4.454 4.471 -0.017 RESID 186 (S): C 175.037 175.037 174.750 0.287 RESID 186 (S): CA 59.085 59.085 58.504 0.581 RESID 186 (S): CB 63.729 63.729 63.500 0.229 RESID 186 (S): H 8.412 8.412 8.284 0.128 RESID 187 (I): N 122.109 122.109 121.004 1.105 RESID 187 (I): HA 4.100 4.100 4.004 0.096 RESID 187 (I): C 176.356 176.356 177.184 -0.828 RESID 187 (I): CA 62.299 62.299 62.890 -0.591 RESID 187 (I): CB 38.038 38.038 37.781 0.257 RESID 187 (I): H 8.251 8.251 7.645 0.606 RESID 188 (S): N 117.464 117.464 112.901 4.563 RESID 188 (S): HA 4.284 4.284 4.302 -0.018 RESID 188 (S): C 175.196 175.196 175.385 -0.189 RESID 188 (S): CA 59.718 59.718 59.556 0.162 RESID 188 (S): CB 63.585 63.585 62.378 1.207 RESID 188 (S): H 8.121 8.121 7.981 0.140 RESID 189 (K): N 122.035 122.035 121.271 0.764 RESID 189 (K): HA 4.105 4.105 3.964 0.141 RESID 189 (K): C 178.453 178.453 177.921 0.532 RESID 189 (K): CA 58.526 58.526 59.387 -0.861 RESID 189 (K): CB 32.401 32.401 32.312 0.089 RESID 189 (K): H 8.185 8.185 8.310 -0.125 RESID 190 (Q): N 119.706 119.706 116.722 2.984 RESID 190 (Q): HA 4.156 4.156 4.111 0.045 RESID 190 (Q): C 177.554 177.554 178.200 -0.646 RESID 190 (Q): CA 58.010 58.010 58.849 -0.839 RESID 190 (Q): CB 28.827 28.827 28.503 0.324 RESID 190 (Q): H 8.166 8.166 8.418 -0.252 RESID 191 (A): N 122.733 122.733 122.461 0.272 RESID 191 (A): HA 4.142 4.142 4.191 -0.049 RESID 191 (A): C 178.843 178.843 179.116 -0.273 RESID 191 (A): CA 54.410 54.410 54.662 -0.252 RESID 191 (A): CB 18.632 18.632 18.442 0.191 RESID 191 (A): H 8.245 8.245 7.867 0.378 RESID 192 (L): N 117.872 117.872 118.812 -0.940 RESID 192 (L): HA 4.134 4.134 4.107 0.027 RESID 192 (L): C 178.558 178.558 178.810 -0.252 RESID 192 (L): CA 57.246 57.246 57.036 0.210 RESID 192 (L): CB 41.748 41.748 41.737 0.011 RESID 192 (L): H 8.054 8.054 8.545 -0.491 RESID 193 (S): N 114.424 114.424 115.812 -1.388 RESID 193 (S): HA 4.299 4.299 4.126 0.173 RESID 193 (S): C 176.327 176.327 177.025 -0.698 RESID 193 (S): CA 60.659 60.659 61.993 -1.335 RESID 193 (S): CB 63.268 63.268 62.395 0.873 RESID 193 (S): H 8.057 8.057 7.955 0.102 RESID 194 (E): N 121.340 121.340 121.529 -0.189 RESID 194 (E): HA 4.230 4.230 4.008 0.222 RESID 194 (E): C 178.155 178.155 178.880 -0.725 RESID 194 (E): CA 58.121 58.121 59.151 -1.030 RESID 194 (E): CB 29.206 29.206 29.465 -0.259 RESID 194 (E): H 8.039 8.039 7.751 0.288 RESID 195 (I): N 119.134 119.134 120.534 -1.400 RESID 195 (I): HA 3.832 3.832 3.782 0.050 RESID 195 (I): C 177.279 177.279 178.041 -0.762 RESID 195 (I): CA 63.991 63.991 64.279 -0.288 RESID 195 (I): CB 37.968 37.968 37.934 0.034 RESID 195 (I): H 7.918 7.918 7.425 0.493 RESID 196 (E): N 119.823 119.823 118.798 1.025 RESID 196 (E): HA 4.111 4.111 4.046 0.065 RESID 196 (E): C 178.239 178.239 179.018 -0.779 RESID 196 (E): CA 58.518 58.518 58.987 -0.469 RESID 196 (E): CB 29.353 29.353 29.447 -0.094 RESID 196 (E): H 8.159 8.159 8.645 -0.486 RESID 197 (T): N 112.638 112.638 116.924 -4.286 RESID 197 (T): HA 4.193 4.193 4.021 0.172 RESID 197 (T): C 175.843 175.843 176.291 -0.448 RESID 197 (T): CA 64.214 64.214 67.396 -3.182 RESID 197 (T): CB 69.353 69.353 68.766 0.587 RESID 197 (T): H 7.976 7.976 8.089 -0.113 RESID 198 (R): N 120.624 120.624 119.958 0.666 RESID 198 (R): HA 4.492 4.492 3.964 0.528 RESID 198 (R): C 176.678 176.678 179.007 -2.329 RESID 198 (R): CA 56.393 56.393 59.387 -2.994 RESID 198 (R): CB 29.911 29.911 30.059 -0.148 RESID 198 (R): H 7.891 7.891 7.547 0.344 RESID 199 (H): N 118.587 118.587 116.820 1.767 RESID 199 (H): HA 4.540 4.540 4.698 -0.158 RESID 199 (H): C 175.801 175.801 177.126 -1.325 RESID 199 (H): CA 57.741 57.741 57.526 0.215 RESID 199 (H): CB 28.876 28.876 30.359 -1.483 RESID 199 (H): H 8.004 8.004 7.692 0.312 RESID 200 (S): N 115.289 115.289 116.074 -0.785 RESID 200 (S): HA 4.170 4.170 4.255 -0.085 RESID 200 (S): C 176.444 176.444 176.460 -0.016 RESID 200 (S): CA 61.444 61.444 61.359 0.085 RESID 200 (S): CB 62.952 62.952 62.712 0.239 RESID 200 (S): H 8.501 8.501 8.137 0.364 RESID 201 (E): N 122.331 122.331 121.299 1.032 RESID 201 (E): HA 4.174 4.174 4.022 0.152 RESID 201 (E): C 178.089 178.089 178.957 -0.868 RESID 201 (E): CA 58.783 58.783 59.724 -0.941 RESID 201 (E): CB 28.655 28.655 29.485 -0.830 RESID 201 (E): H 8.724 8.724 7.789 0.935 RESID 202 (I): N 119.106 119.106 117.776 1.330 RESID 202 (I): HA 3.789 3.789 3.762 0.027 RESID 202 (I): C 177.324 177.324 178.297 -0.973 RESID 202 (I): CA 64.184 64.184 64.668 -0.484 RESID 202 (I): CB 37.524 37.524 37.445 0.079 RESID 202 (I): H 7.975 7.975 7.476 0.499 RESID 203 (I): N 119.885 119.885 121.139 -1.254 RESID 203 (I): HA 3.836 3.836 3.691 0.145 RESID 203 (I): C 178.007 178.007 178.299 -0.292 RESID 203 (I): CA 63.751 63.751 64.427 -0.676 RESID 203 (I): CB 37.353 37.353 36.546 0.807 RESID 203 (I): H 7.705 7.705 7.785 -0.080 RESID 204 (K): N 119.918 119.918 120.399 -0.481 RESID 204 (K): HA 4.160 4.160 3.977 0.183 RESID 204 (K): C 179.452 179.452 179.544 -0.092 RESID 204 (K): CA 59.072 59.072 60.161 -1.089 RESID 204 (K): CB 32.297 32.297 32.383 -0.086 RESID 204 (K): H 7.602 7.602 8.016 -0.414 RESID 205 (L): N 120.968 120.968 120.216 0.752 RESID 205 (L): HA 4.143 4.143 3.931 0.212 RESID 205 (L): C 178.426 178.426 179.102 -0.676 RESID 205 (L): CA 57.684 57.684 58.387 -0.703 RESID 205 (L): CB 41.765 41.765 41.620 0.145 RESID 205 (L): H 8.002 8.002 7.864 0.138 RESID 206 (E): N 118.707 118.707 119.060 -0.353 RESID 206 (E): HA 3.822 3.822 3.869 -0.047 RESID 206 (E): C 178.165 178.165 179.339 -1.174 RESID 206 (E): CA 60.003 60.003 59.878 0.125 RESID 206 (E): CB 28.634 28.634 29.124 -0.490 RESID 206 (E): H 8.499 8.499 8.391 0.108 RESID 207 (N): N 116.838 116.838 117.925 -1.087 RESID 207 (N): HA 4.505 4.505 4.540 -0.035 RESID 207 (N): C 177.590 177.590 178.314 -0.724 RESID 207 (N): CA 55.969 55.969 55.657 0.312 RESID 207 (N): CB 38.386 38.386 37.976 0.410 RESID 207 (N): H 8.361 8.361 8.534 -0.173 RESID 208 (S): N 116.901 116.901 117.251 -0.350 RESID 208 (S): HA 4.383 4.383 4.250 0.133 RESID 208 (S): C 175.599 175.599 176.597 -0.998 RESID 208 (S): CA 62.212 62.212 62.317 -0.105 RESID 208 (S): CB 63.469 63.469 63.189 0.280 RESID 208 (S): H 8.095 8.095 8.110 -0.015 RESID 209 (I): N 120.945 120.945 122.682 -1.737 RESID 209 (I): HA 3.782 3.782 3.754 0.028 RESID 209 (I): C 177.524 177.524 178.100 -0.576 RESID 209 (I): CA 64.398 64.398 65.468 -1.070 RESID 209 (I): CB 37.161 37.161 37.792 -0.631 RESID 209 (I): H 8.060 8.060 8.158 -0.098 RESID 210 (R): N 120.846 120.846 118.474 2.372 RESID 210 (R): HA 3.996 3.996 4.225 -0.229 RESID 210 (R): C 178.482 178.482 179.013 -0.531 RESID 210 (R): CA 59.779 59.779 59.349 0.430 RESID 210 (R): CB 29.646 29.646 30.260 -0.614 RESID 210 (R): H 8.074 8.074 7.925 0.149 RESID 211 (E): N 118.024 118.024 120.845 -2.821 RESID 211 (E): HA 4.189 4.189 4.237 -0.048 RESID 211 (E): C 179.010 179.010 178.807 0.203 RESID 211 (E): CA 58.833 58.833 59.291 -0.458 RESID 211 (E): CB 28.961 28.961 29.910 -0.949 RESID 211 (E): H 8.035 8.035 8.004 0.031 RESID 212 (L): N 119.851 119.851 119.520 0.331 RESID 212 (L): HA 4.195 4.195 4.023 0.172 RESID 212 (L): C 177.894 177.894 179.052 -1.158 RESID 212 (L): CA 57.187 57.187 58.188 -1.001 RESID 212 (L): CB 41.907 41.907 41.582 0.325 RESID 212 (L): H 8.082 8.082 8.489 -0.407 RESID 213 (H): N 117.539 117.539 118.529 -0.990 RESID 213 (H): HA 4.072 4.072 4.096 -0.024 RESID 213 (H): C 176.235 176.235 177.432 -1.197 RESID 213 (H): CA 60.076 60.076 60.249 -0.173 RESID 213 (H): CB 28.658 28.658 29.833 -1.175 RESID 213 (H): H 8.393 8.393 7.910 0.483 RESID 214 (D): N 119.438 119.438 119.078 0.360 RESID 214 (D): HA 4.318 4.318 4.151 0.167 RESID 214 (D): C 177.999 177.999 178.967 -0.968 RESID 214 (D): CA 57.348 57.348 57.089 0.259 RESID 214 (D): CB 39.758 39.758 41.164 -1.406 RESID 214 (D): H 8.506 8.506 7.603 0.903 RESID 215 (M): N 119.774 119.774 119.380 0.394 RESID 215 (M): HA 4.229 4.229 4.180 0.049 RESID 215 (M): C 178.255 178.255 178.502 -0.247 RESID 215 (M): CA 58.675 58.675 58.627 0.048 RESID 215 (M): CB 32.770 32.770 31.869 0.901 RESID 215 (M): H 8.097 8.097 8.427 -0.330 RESID 216 (F): N 118.344 118.344 120.422 -2.078 RESID 216 (F): HA 4.246 4.246 3.988 0.258 RESID 216 (F): C 177.330 177.330 177.711 -0.381 RESID 216 (F): CA 61.052 61.052 62.102 -1.050 RESID 216 (F): CB 38.761 38.761 38.786 -0.025 RESID 216 (F): H 8.257 8.257 8.364 -0.107 RESID 217 (M): N 117.467 117.467 115.387 2.080 RESID 217 (M): HA 4.229 4.229 4.208 0.021 RESID 217 (M): C 178.469 178.469 177.259 1.210 RESID 217 (M): CA 57.564 57.564 58.636 -1.072 RESID 217 (M): CB 30.952 30.952 32.310 -1.358 RESID 217 (M): H 8.094 8.094 8.376 -0.282 RESID 218 (D): N 119.458 119.458 120.441 -0.983 RESID 218 (D): HA 4.508 4.508 4.439 0.069 RESID 218 (D): C 178.501 178.501 178.656 -0.155 RESID 218 (D): CA 56.393 56.393 56.742 -0.348 RESID 218 (D): CB 40.027 40.027 40.353 -0.327 RESID 218 (D): H 8.007 8.007 7.608 0.399 RESID 219 (M): N 119.113 119.113 119.863 -0.750 RESID 219 (M): HA 4.185 4.185 4.020 0.165 RESID 219 (M): C 177.469 177.469 177.246 0.223 RESID 219 (M): CA 57.982 57.982 57.440 0.542 RESID 219 (M): CB 32.437 32.437 32.061 0.376 RESID 219 (M): H 8.013 8.013 8.543 -0.530 RESID 220 (A): N 121.361 121.361 121.692 -0.331 RESID 220 (A): HA 3.911 3.911 3.966 -0.055 RESID 220 (A): C 179.099 179.099 179.530 -0.431 RESID 220 (A): CA 55.165 55.165 54.794 0.371 RESID 220 (A): CB 18.042 18.042 17.947 0.095 RESID 220 (A): H 8.349 8.349 7.673 0.676 RESID 221 (M): N 114.957 114.957 118.166 -3.209 RESID 221 (M): HA 4.245 4.245 4.063 0.182 RESID 221 (M): C 178.381 178.381 178.282 0.099 RESID 221 (M): CA 57.652 57.652 59.444 -1.792 RESID 221 (M): CB 32.256 32.256 32.514 -0.258 RESID 221 (M): H 7.872 7.872 8.057 -0.185 RESID 222 (L): N 120.635 120.635 118.454 2.181 RESID 222 (L): HA 4.198 4.198 4.098 0.100 RESID 222 (L): C 178.808 178.808 179.348 -0.540 RESID 222 (L): CA 57.339 57.339 56.982 0.357 RESID 222 (L): CB 42.080 42.080 41.018 1.062 RESID 222 (L): H 7.777 7.777 7.670 0.107 RESID 223 (V): N 116.988 116.988 118.000 -1.012 RESID 223 (V): HA 3.782 3.782 3.595 0.187 RESID 223 (V): C 177.088 177.088 178.241 -1.153 RESID 223 (V): CA 64.764 64.764 66.400 -1.636 RESID 223 (V): CB 31.934 31.934 31.148 0.786 RESID 223 (V): H 7.858 7.858 7.914 -0.056 RESID 224 (E): N 118.582 118.582 119.034 -0.452 RESID 224 (E): HA 4.133 4.133 4.189 -0.056 RESID 224 (E): C 177.274 177.274 178.685 -1.411 RESID 224 (E): CA 57.739 57.739 58.878 -1.139 RESID 224 (E): CB 28.961 28.961 29.844 -0.883 RESID 224 (E): H 8.081 8.081 7.780 0.301 RESID 225 (S): N 113.004 113.004 115.912 -2.908 RESID 225 (S): HA 4.498 4.498 4.263 0.235 RESID 225 (S): C 174.990 174.990 176.381 -1.391 RESID 225 (S): CA 59.224 59.224 60.712 -1.488 RESID 225 (S): CB 63.845 63.845 63.245 0.600 RESID 225 (S): H 7.871 7.871 7.933 -0.062 RESID 226 (Q): N 121.028 121.028 122.535 -1.507 RESID 226 (Q): HA 4.487 4.487 4.274 0.213 RESID 226 (Q): C 176.567 176.567 177.550 -0.983 RESID 226 (Q): CA 55.489 55.489 56.060 -0.571 RESID 226 (Q): CB 28.198 28.198 28.057 0.141 RESID 226 (Q): H 8.023 8.023 8.045 -0.022 RESID 227 (G): N 108.578 108.578 108.472 0.106 RESID 227 (G): C 175.181 175.181 175.827 -0.646 RESID 227 (G): CA 47.163 47.163 46.702 0.461 RESID 227 (G): H 8.227 8.227 8.677 -0.450 RESID 228 (E): N 120.335 120.335 120.915 -0.580 RESID 228 (E): HA 4.240 4.240 3.968 0.272 RESID 228 (E): C 178.110 178.110 178.709 -0.599 RESID 228 (E): CA 58.371 58.371 58.825 -0.454 RESID 228 (E): CB 29.022 29.022 29.509 -0.487 RESID 228 (E): H 8.439 8.439 7.680 0.759 RESID 229 (M): N 118.999 118.999 118.404 0.595 RESID 229 (M): HA 4.264 4.264 4.311 -0.047 RESID 229 (M): C 177.966 177.966 178.267 -0.301 RESID 229 (M): CA 57.836 57.836 57.138 0.698 RESID 229 (M): CB 32.542 32.542 32.911 -0.369 RESID 229 (M): H 8.063 8.063 7.285 0.778 RESID 230 (I): N 118.926 118.926 120.998 -2.072 RESID 230 (I): HA 3.724 3.724 3.593 0.131 RESID 230 (I): C 177.199 177.199 177.773 -0.574 RESID 230 (I): CA 64.318 64.318 64.914 -0.596 RESID 230 (I): CB 36.634 36.634 37.807 -1.173 RESID 230 (I): H 8.094 8.094 8.623 -0.529 RESID 231 (D): N 120.142 120.142 121.072 -0.930 RESID 231 (D): HA 4.402 4.402 4.241 0.161 RESID 231 (D): C 178.376 178.376 178.257 0.119 RESID 231 (D): CA 57.251 57.251 57.728 -0.477 RESID 231 (D): CB 40.576 40.576 40.664 -0.088 RESID 231 (D): H 8.017 8.017 8.085 -0.068 RESID 232 (R): N 118.772 118.772 119.012 -0.240 RESID 232 (R): HA 4.182 4.182 3.989 0.193 RESID 232 (R): C 179.319 179.319 178.898 0.421 RESID 232 (R): CA 58.325 58.325 58.516 -0.191 RESID 232 (R): CB 29.957 29.957 29.694 0.264 RESID 232 (R): H 7.867 7.867 7.937 -0.070 RESID 233 (I): N 121.049 121.049 119.611 1.438 RESID 233 (I): HA 3.782 3.782 3.811 -0.029 RESID 233 (I): C 177.345 177.345 176.837 0.508 RESID 233 (I): CA 65.316 65.316 63.858 1.458 RESID 233 (I): CB 36.915 36.915 37.982 -1.067 RESID 233 (I): H 8.350 8.350 7.851 0.499 RESID 234 (E): N 119.447 119.447 119.393 0.054 RESID 234 (E): HA 3.838 3.838 4.026 -0.188 RESID 234 (E): C 177.650 177.650 178.916 -1.266 RESID 234 (E): CA 59.954 59.954 59.574 0.380 RESID 234 (E): CB 28.443 28.443 29.809 -1.366 RESID 234 (E): H 8.631 8.631 8.342 0.289 RESID 235 (Y): N 118.498 118.498 118.737 -0.239 RESID 235 (Y): HA 4.268 4.268 4.213 0.055 RESID 235 (Y): C 177.696 177.696 177.953 -0.257 RESID 235 (Y): CA 60.773 60.773 61.067 -0.294 RESID 235 (Y): CB 38.560 38.560 38.060 0.500 RESID 235 (Y): H 8.256 8.256 8.082 0.174 RESID 236 (N): N 117.951 117.951 118.346 -0.395 RESID 236 (N): HA 4.470 4.470 4.038 0.432 RESID 236 (N): C 177.240 177.240 177.119 0.121 RESID 236 (N): CA 56.520 56.520 56.175 0.345 RESID 236 (N): CB 39.307 39.307 38.212 1.095 RESID 236 (N): H 8.006 8.006 7.684 0.322 RESID 237 (V): N 120.125 120.125 116.671 3.454 RESID 237 (V): HA 3.644 3.644 3.617 0.027 RESID 237 (V): C 177.249 177.249 177.419 -0.170 RESID 237 (V): CA 66.947 66.947 66.494 0.453 RESID 237 (V): CB 31.552 31.552 31.497 0.055 RESID 237 (V): H 8.610 8.610 7.905 0.705 RESID 238 (E): N 118.970 118.970 119.700 -0.730 RESID 238 (E): HA 3.847 3.847 3.818 0.029 RESID 238 (E): C 178.608 178.608 178.502 0.106 RESID 238 (E): CA 59.901 59.901 60.065 -0.163 RESID 238 (E): CB 28.611 28.611 29.248 -0.637 RESID 238 (E): H 8.418 8.418 8.281 0.137 RESID 239 (H): N 115.486 115.486 117.172 -1.686 RESID 239 (H): HA 4.426 4.426 4.296 0.130 RESID 239 (H): C 176.835 176.835 177.332 -0.497 RESID 239 (H): CA 58.269 58.269 58.260 0.009 RESID 239 (H): CB 28.448 28.448 28.966 -0.518 RESID 239 (H): H 7.990 7.990 7.783 0.207 RESID 240 (A): N 123.105 123.105 121.466 1.639 RESID 240 (A): HA 4.162 4.162 4.006 0.156 RESID 240 (A): C 178.613 178.613 179.900 -1.287 RESID 240 (A): CA 55.386 55.386 55.254 0.132 RESID 240 (A): CB 18.592 18.592 18.107 0.485 RESID 240 (A): H 8.147 8.147 7.561 0.586 RESID 241 (V): N 117.142 117.142 118.245 -1.103 RESID 241 (V): HA 3.505 3.505 3.574 -0.069 RESID 241 (V): C 177.530 177.530 178.219 -0.689 RESID 241 (V): CA 66.823 66.823 67.121 -0.298 RESID 241 (V): CB 31.286 31.286 30.885 0.401 RESID 241 (V): H 8.273 8.273 8.278 -0.005 RESID 242 (D): N 118.787 118.787 120.047 -1.260 RESID 242 (D): HA 4.334 4.334 4.338 -0.004 RESID 242 (D): C 178.056 178.056 178.622 -0.566 RESID 242 (D): CA 57.492 57.492 57.887 -0.395 RESID 242 (D): CB 40.844 40.844 40.812 0.032 RESID 242 (D): H 7.979 7.979 8.033 -0.054 RESID 243 (Y): N 118.780 118.780 120.086 -1.306 RESID 243 (Y): HA 4.053 4.053 4.116 -0.063 RESID 243 (Y): C 178.107 178.107 177.995 0.112 RESID 243 (Y): CA 61.771 61.771 61.800 -0.029 RESID 243 (Y): CB 38.716 38.716 38.787 -0.071 RESID 243 (Y): H 7.899 7.899 7.826 0.073 RESID 244 (V): N 118.576 118.576 118.937 -0.361 RESID 244 (V): HA 3.515 3.515 3.407 0.108 RESID 244 (V): C 177.290 177.290 177.880 -0.590 RESID 244 (V): CA 66.748 66.748 67.330 -0.582 RESID 244 (V): CB 31.458 31.458 31.497 -0.039 RESID 244 (V): H 8.168 8.168 8.689 -0.521 RESID 245 (E): N 118.259 118.259 117.931 0.328 RESID 245 (E): HA 3.859 3.859 3.908 -0.049 RESID 245 (E): C 178.882 178.882 178.943 -0.061 RESID 245 (E): CA 59.836 59.836 59.530 0.306 RESID 245 (E): CB 28.159 28.159 29.204 -1.045 RESID 245 (E): H 8.660 8.660 8.372 0.288 RESID 246 (R): N 118.067 118.067 117.347 0.720 RESID 246 (R): HA 4.025 4.025 4.181 -0.156 RESID 246 (R): C 177.943 177.943 177.246 0.697 RESID 246 (R): CA 58.811 58.811 57.852 0.959 RESID 246 (R): CB 30.026 30.026 30.354 -0.328 RESID 246 (R): H 7.939 7.939 7.896 0.043 RESID 247 (A): N 121.118 121.118 122.185 -1.067 RESID 247 (A): HA 4.130 4.130 4.270 -0.140 RESID 247 (A): C 179.284 179.284 179.618 -0.334 RESID 247 (A): CA 54.422 54.422 54.422 -0.000 RESID 247 (A): CB 18.630 18.630 18.991 -0.362 RESID 247 (A): H 7.864 7.864 7.955 -0.091 RESID 248 (V): HA 4.133 4.133 3.631 0.502 RESID 248 (V): C 176.226 176.226 177.348 -1.122 RESID 248 (V): CA 62.809 62.809 64.547 -1.738 RESID 248 (V): CB 32.530 32.530 30.269 2.261 RESID 248 (V): H 7.795 7.795 8.720 -0.925 RESID 249 (S): N 115.834 115.834 115.280 0.554 RESID 249 (S): HA 4.388 4.388 3.999 0.389 RESID 249 (S): C 174.487 174.487 176.111 -1.624 RESID 249 (S): CA 59.228 59.228 61.184 -1.956 RESID 249 (S): CB 63.749 63.749 62.671 1.078 RESID 249 (S): H 7.763 7.763 8.042 -0.279 RESID 250 (D): N 121.506 121.506 120.843 0.663 RESID 250 (D): HA 4.386 4.386 4.499 -0.113 RESID 250 (D): C 177.084 177.084 177.899 -0.815 RESID 250 (D): CA 54.533 54.533 57.128 -2.595 RESID 250 (D): CB 41.098 41.098 40.909 0.189 RESID 250 (D): H 8.323 8.323 8.555 -0.232 RESID 251 (T): N 114.645 114.645 114.160 0.485 RESID 251 (T): HA 4.194 4.194 4.139 0.055 RESID 251 (T): C 175.317 175.317 176.501 -1.184 RESID 251 (T): CA 63.430 63.430 64.823 -1.393 RESID 251 (T): CB 69.285 69.285 68.213 1.072 RESID 251 (T): H 8.037 8.037 7.516 0.521 RESID 252 (K): N 121.703 121.703 121.340 0.363 RESID 252 (K): HA 4.192 4.192 4.106 0.086 RESID 252 (K): C 177.074 177.074 176.973 0.101 RESID 252 (K): CA 57.401 57.401 58.481 -1.080 RESID 252 (K): CB 32.143 32.143 32.758 -0.615 RESID 252 (K): H 8.234 8.234 8.355 -0.121 RESID 253 (K): N 119.499 119.499 115.577 3.922 RESID 253 (K): HA 4.213 4.213 3.924 0.289 RESID 253 (K): C 176.337 176.337 174.804 1.533 RESID 253 (K): CA 57.015 57.015 57.566 -0.552 RESID 253 (K): CB 32.840 32.840 31.847 0.993 RESID 253 (K): H 7.880 7.880 7.780 0.100 RESID 254 (A): N 123.231 123.231 117.402 5.829 RESID 254 (A): HA 4.285 4.285 4.494 -0.209 RESID 254 (A): C 177.856 177.856 177.024 0.832 RESID 254 (A): CA 52.979 52.979 51.365 1.614 RESID 254 (A): CB 19.004 19.004 20.534 -1.530 RESID 254 (A): H 8.020 8.020 7.252 0.768 RESID 255 (V): N 117.933 117.933 119.781 -1.848 RESID 255 (V): HA 4.008 4.008 3.576 0.432 RESID 255 (V): C 176.379 176.379 176.884 -0.505 RESID 255 (V): CA 62.951 62.951 65.082 -2.131 RESID 255 (V): CB 32.572 32.572 31.633 0.939 RESID 255 (V): H 7.882 7.882 8.598 -0.716 RESID 256 (K): N 122.825 122.825 117.733 5.092 RESID 256 (K): HA 4.188 4.188 3.969 0.219 RESID 256 (K): C 176.537 176.537 176.770 -0.233 RESID 256 (K): CA 57.037 57.037 58.277 -1.240 RESID 256 (K): CB 32.665 32.665 31.314 1.351 RESID 256 (K): H 8.109 8.109 8.025 0.084 RESID 257 (Y): N 119.393 119.393 119.290 0.103 RESID 257 (Y): HA 4.529 4.529 4.126 0.403 RESID 257 (Y): C 175.850 175.850 174.551 1.299 RESID 257 (Y): CA 58.124 58.124 58.896 -0.772 RESID 257 (Y): CB 38.603 38.603 38.115 0.488 RESID 257 (Y): H 7.921 7.921 8.043 -0.122 RESID 258 (Q): N 120.883 120.883 124.464 -3.581 RESID 258 (Q): HA 4.276 4.276 3.765 0.511 RESID 258 (Q): C 176.209 176.209 173.268 2.941 RESID 258 (Q): CA 56.411 56.411 56.337 0.074 RESID 258 (Q): CB 29.223 29.223 28.083 1.140 RESID 258 (Q): H 8.122 8.122 8.647 -0.525 RESID 259 (S): N 116.610 116.610 117.630 -1.020 RESID 259 (S): HA 4.401 4.401 4.566 -0.165 RESID 259 (S): C 175.485 175.485 174.875 0.610 RESID 259 (S): CA 58.908 58.908 57.776 1.132 RESID 259 (S): CB 63.212 63.212 64.014 -0.802 RESID 259 (S): H 8.243 8.243 7.943 0.300 RESID 260 (K): N 123.792 123.792 126.688 -2.896 RESID 260 (K): HA 4.155 4.155 3.944 0.211 RESID 260 (K): C 177.812 177.812 177.899 -0.087 RESID 260 (K): CA 58.295 58.295 59.411 -1.116 RESID 260 (K): CB 31.823 31.823 32.222 -0.399 RESID 260 (K): H 8.459 8.459 8.869 -0.410 RESID 261 (A): N 122.222 122.222 120.984 1.238 RESID 261 (A): HA 4.190 4.190 4.004 0.186 RESID 261 (A): C 179.093 179.093 179.546 -0.453 RESID 261 (A): CA 54.348 54.348 54.560 -0.212 RESID 261 (A): CB 18.713 18.713 18.034 0.679 RESID 261 (A): H 8.127 8.127 7.816 0.311 RESID 262 (R): N 119.361 119.361 117.435 1.926 RESID 262 (R): HA 4.044 4.044 4.036 0.008 RESID 262 (R): C 177.637 177.637 178.501 -0.864 RESID 262 (R): CA 58.982 58.982 59.027 -0.045 RESID 262 (R): CB 29.255 29.255 29.436 -0.181 RESID 262 (R): H 7.981 7.981 8.555 -0.574 RESID 263 (R): N 118.635 118.635 119.483 -0.848 RESID 263 (R): HA 3.881 3.881 4.176 -0.295 RESID 263 (R): C 177.705 177.705 178.689 -0.984 RESID 263 (R): CA 59.421 59.421 58.490 0.931 RESID 263 (R): CB 29.195 29.195 30.207 -1.012 RESID 263 (R): H 8.134 8.134 7.872 0.262 RESID 264 (K): N 118.667 118.667 119.979 -1.312 RESID 264 (K): HA 3.953 3.953 4.101 -0.148 RESID 264 (K): C 177.731 177.731 178.346 -0.615 RESID 264 (K): CA 59.864 59.864 58.675 1.189 RESID 264 (K): CB 32.175 32.175 32.227 -0.053 RESID 264 (K): H 7.935 7.935 7.990 -0.055 RESID 265 (K): N 117.648 117.648 119.969 -2.321 RESID 265 (K): HA 3.873 3.873 3.996 -0.123 RESID 265 (K): C 178.066 178.066 178.621 -0.555 RESID 265 (K): CA 60.158 60.158 59.789 0.369 RESID 265 (K): CB 32.371 32.371 32.249 0.121 RESID 265 (K): H 7.796 7.796 7.652 0.144 RESID 266 (I): N 117.163 117.163 118.859 -1.696 RESID 266 (I): HA 3.583 3.583 3.757 -0.174 RESID 266 (I): C 177.318 177.318 177.664 -0.346 RESID 266 (I): CA 65.301 65.301 64.570 0.731 RESID 266 (I): CB 36.677 36.677 37.900 -1.223 RESID 266 (I): H 8.130 8.130 7.615 0.515 RESID 267 (M): N 118.117 118.117 115.827 2.290 RESID 267 (M): HA 4.017 4.017 4.330 -0.313 RESID 267 (M): C 178.209 178.209 177.168 1.041 RESID 267 (M): CA 59.376 59.376 56.737 2.639 RESID 267 (M): CB 31.688 31.688 33.017 -1.329 RESID 267 (M): H 8.254 8.254 7.744 0.510 RESID 268 (I): N 119.181 119.181 118.080 1.101 RESID 268 (I): HA 3.564 3.564 3.947 -0.383 RESID 268 (I): C 177.990 177.990 177.816 0.174 RESID 268 (I): CA 66.043 66.043 64.205 1.838 RESID 268 (I): CB 37.361 37.361 38.773 -1.412 RESID 268 (I): H 8.283 8.283 7.638 0.645 RESID 269 (I): N 120.276 120.276 120.376 -0.100 RESID 269 (I): HA 3.547 3.547 3.839 -0.292 RESID 269 (I): C 177.703 177.703 178.140 -0.437 RESID 269 (I): CA 66.263 66.263 63.909 2.354 RESID 269 (I): CB 37.391 37.391 36.304 1.087 RESID 269 (I): H 8.194 8.194 8.645 -0.451 RESID 270 (I): N 118.447 118.447 119.976 -1.529 RESID 270 (I): HA 3.518 3.518 3.721 -0.203 RESID 270 (I): C 177.667 177.667 178.393 -0.726 RESID 270 (I): CA 66.082 66.082 64.502 1.580 RESID 270 (I): CB 37.342 37.342 37.108 0.234 RESID 270 (I): H 8.563 8.563 7.968 0.595 RESID 271 (C): N 116.817 116.817 118.870 -2.053 RESID 271 (C): HA 3.974 3.974 4.171 -0.197 RESID 271 (C): C 176.414 176.414 176.226 0.188 RESID 271 (C): CA 64.957 64.957 61.521 3.436 RESID 271 (C): CB 26.969 26.969 26.918 0.052 RESID 271 (C): H 8.247 8.247 7.614 0.633 RESID 272 (C): N 116.793 116.793 120.728 -3.935 RESID 272 (C): HA 3.992 3.992 4.093 -0.101 RESID 272 (C): C 176.377 176.377 177.328 -0.951 RESID 272 (C): CA 64.853 64.853 63.426 1.427 RESID 272 (C): CB 26.896 26.896 26.454 0.442 RESID 272 (C): H 8.268 8.268 8.103 0.165 RESID 273 (V): N 119.529 119.529 119.617 -0.088 RESID 273 (V): HA 3.508 3.508 3.702 -0.194 RESID 273 (V): C 177.196 177.196 178.062 -0.866 RESID 273 (V): CA 66.849 66.849 66.785 0.064 RESID 273 (V): CB 31.230 31.230 31.636 -0.406 RESID 273 (V): H 8.281 8.281 8.578 -0.297 RESID 274 (I): N 118.463 118.463 119.884 -1.421 RESID 274 (I): HA 3.539 3.539 3.679 -0.140 RESID 274 (I): C 177.642 177.642 177.885 -0.243 RESID 274 (I): CA 65.645 65.645 64.905 0.740 RESID 274 (I): CB 36.918 36.918 37.915 -0.997 RESID 274 (I): H 8.187 8.187 7.284 0.903 RESID 275 (L): N 118.477 118.477 119.991 -1.514 RESID 275 (L): HA 3.965 3.965 3.915 0.050 RESID 275 (L): C 178.758 178.758 179.280 -0.522 RESID 275 (L): CA 58.358 58.358 58.173 0.185 RESID 275 (L): CB 41.568 41.568 40.593 0.976 RESID 275 (L): H 8.348 8.348 8.720 -0.372 RESID 276 (G): N 106.439 106.439 105.824 0.615 RESID 276 (G): C 174.680 174.680 176.608 -1.928 RESID 276 (G): CA 47.573 47.573 47.093 0.480 RESID 276 (G): H 8.625 8.625 7.843 0.782 RESID 277 (I): N 121.388 121.388 121.834 -0.446 RESID 277 (I): HA 3.635 3.635 4.064 -0.429 RESID 277 (I): C 178.896 178.896 177.688 1.208 RESID 277 (I): CA 65.852 65.852 61.144 4.708 RESID 277 (I): CB 37.514 37.514 37.069 0.445 RESID 277 (I): H 8.432 8.432 8.062 0.370 RESID 278 (I): N 122.150 122.150 121.093 1.057 RESID 278 (I): HA 3.583 3.583 3.625 -0.042 RESID 278 (I): C 179.111 179.111 178.908 0.203 RESID 278 (I): CA 66.047 66.047 64.335 1.712 RESID 278 (I): CB 37.667 37.667 36.432 1.235 RESID 278 (I): H 8.409 8.409 8.111 0.298 RESID 279 (I): N 121.749 121.749 120.823 0.926 RESID 279 (I): HA 3.571 3.571 3.580 -0.009 RESID 279 (I): C 177.834 177.834 176.458 1.376 RESID 279 (I): CA 66.021 66.021 65.014 1.007 RESID 279 (I): CB 37.514 37.514 37.791 -0.277 RESID 279 (I): H 8.880 8.880 7.537 1.343 RESID 280 (A): N 121.381 121.381 119.527 1.854 RESID 280 (A): HA 3.922 3.922 3.965 -0.043 RESID 280 (A): C 179.122 179.122 179.087 0.035 RESID 280 (A): CA 55.524 55.524 54.838 0.686 RESID 280 (A): CB 18.533 18.533 17.908 0.625 RESID 280 (A): H 8.828 8.828 8.004 0.824 RESID 281 (S): N 110.877 110.877 114.661 -3.784 RESID 281 (S): HA 4.189 4.189 4.200 -0.011 RESID 281 (S): C 175.311 175.311 176.696 -1.385 RESID 281 (S): CA 61.913 61.913 61.661 0.252 RESID 281 (S): CB 63.680 63.680 63.140 0.540 RESID 281 (S): H 8.223 8.223 8.107 0.116 RESID 282 (T): N 114.883 114.883 119.305 -4.422 RESID 282 (T): HA 4.222 4.222 4.028 0.194 RESID 282 (T): C 176.463 176.463 176.684 -0.221 RESID 282 (T): CA 64.916 64.916 66.649 -1.733 RESID 282 (T): CB 69.227 69.227 68.755 0.472 RESID 282 (T): H 7.854 7.854 7.525 0.329 RESID 283 (I): N 119.990 119.990 118.096 1.894 RESID 283 (I): HA 4.060 4.060 4.124 -0.064 RESID 283 (I): C 176.934 176.934 177.230 -0.296 RESID 283 (I): CA 63.229 63.229 62.061 1.168 RESID 283 (I): CB 37.993 37.993 37.864 0.129 RESID 283 (I): H 8.222 8.222 7.600 0.622 RESID 284 (G): N 106.405 106.405 108.535 -2.130 RESID 284 (G): C 174.100 174.100 175.613 -1.513 RESID 284 (G): CA 46.073 46.073 45.444 0.629 RESID 284 (G): H 8.116 8.116 8.269 -0.153 RESID 285 (G): N 106.212 106.212 108.242 -2.030 RESID 285 (G): C 175.550 175.550 175.390 0.160 RESID 285 (G): CA 46.052 46.052 44.857 1.195 RESID 285 (G): H 7.845 7.845 7.820 0.025 RESID 286 (I): N 117.370 117.370 120.570 -3.200 RESID 286 (I): HA 3.849 3.849 3.853 -0.004 RESID 286 (I): C 175.376 175.376 176.855 -1.479 RESID 286 (I): CA 63.071 63.071 63.736 -0.665 RESID 286 (I): CB 38.006 38.006 38.179 -0.173 RESID 286 (I): H 7.720 7.720 7.534 0.186 RESID 287 (F): N 117.041 117.041 118.482 -1.441 RESID 287 (F): HA 4.708 4.708 4.409 0.299 RESID 287 (F): C 175.096 175.096 176.473 -1.377 RESID 287 (F): CA 57.297 57.297 59.576 -2.279 RESID 287 (F): CB 39.358 39.358 40.238 -0.880 RESID 287 (F): H 8.079 8.079 8.226 -0.147 N HA C CA CB H RESID 182 (H): ----- 0.425 -1.084 -1.966 0.819 ----- RESID 183 (M): 0.779 0.328 -1.903 -1.523 0.557 -0.382 RESID 184 (D): 5.599 0.284 -0.626 -2.153 1.272 -0.498 RESID 185 (S): -0.303 -0.078 0.857 -0.060 1.589 0.251 RESID 186 (S): 3.014 -0.017 0.287 0.581 0.229 0.128 RESID 187 (I): 1.105 0.096 -0.828 -0.591 0.257 0.606 RESID 188 (S): 4.563 -0.018 -0.189 0.162 1.207 0.140 RESID 189 (K): 0.764 0.141 0.532 -0.861 0.089 -0.125 RESID 190 (Q): 2.984 0.045 -0.646 -0.839 0.324 -0.252 RESID 191 (A): 0.272 -0.049 -0.273 -0.252 0.191 0.378 RESID 192 (L): -0.940 0.027 -0.252 0.210 0.011 -0.491 RESID 193 (S): -1.388 0.173 -0.698 -1.335 0.873 0.102 RESID 194 (E): -0.189 0.222 -0.725 -1.030 -0.259 0.288 RESID 195 (I): -1.400 0.050 -0.762 -0.288 0.034 0.493 RESID 196 (E): 1.025 0.065 -0.779 -0.469 -0.094 -0.486 RESID 197 (T): -4.286 0.172 -0.448 -3.182 0.587 -0.113 RESID 198 (R): 0.666 0.528 -2.329 -2.994 -0.148 0.344 RESID 199 (H): 1.767 -0.158 -1.325 0.215 -1.483 0.312 RESID 200 (S): -0.785 -0.085 -0.016 0.085 0.239 0.364 RESID 201 (E): 1.032 0.152 -0.868 -0.941 -0.830 0.935 RESID 202 (I): 1.330 0.027 -0.973 -0.484 0.079 0.499 RESID 203 (I): -1.254 0.145 -0.292 -0.676 0.807 -0.080 RESID 204 (K): -0.481 0.183 -0.092 -1.089 -0.086 -0.414 RESID 205 (L): 0.752 0.212 -0.676 -0.703 0.145 0.138 RESID 206 (E): -0.353 -0.047 -1.174 0.125 -0.490 0.108 RESID 207 (N): -1.087 -0.035 -0.724 0.312 0.410 -0.173 RESID 208 (S): -0.350 0.133 -0.998 -0.105 0.280 -0.015 RESID 209 (I): -1.737 0.028 -0.576 -1.070 -0.631 -0.098 RESID 210 (R): 2.372 -0.229 -0.531 0.430 -0.614 0.149 RESID 211 (E): -2.821 -0.048 0.203 -0.458 -0.949 0.031 RESID 212 (L): 0.331 0.172 -1.158 -1.001 0.325 -0.407 RESID 213 (H): -0.990 -0.024 -1.197 -0.173 -1.175 0.483 RESID 214 (D): 0.360 0.167 -0.968 0.259 -1.406 0.903 RESID 215 (M): 0.394 0.049 -0.247 0.048 0.901 -0.330 RESID 216 (F): -2.078 0.258 -0.381 -1.050 -0.025 -0.107 RESID 217 (M): 2.080 0.021 1.210 -1.072 -1.358 -0.282 RESID 218 (D): -0.983 0.069 -0.155 -0.348 -0.327 0.399 RESID 219 (M): -0.750 0.165 0.223 0.542 0.376 -0.530 RESID 220 (A): -0.331 -0.055 -0.431 0.371 0.095 0.676 RESID 221 (M): -3.209 0.182 0.099 -1.792 -0.258 -0.185 RESID 222 (L): 2.181 0.100 -0.540 0.357 1.062 0.107 RESID 223 (V): -1.012 0.187 -1.153 -1.636 0.786 -0.056 RESID 224 (E): -0.452 -0.056 -1.411 -1.139 -0.883 0.301 RESID 225 (S): -2.908 0.235 -1.391 -1.488 0.600 -0.062 RESID 226 (Q): -1.507 0.213 -0.983 -0.571 0.141 -0.022 RESID 227 (G): 0.106 ----- -0.646 0.461 ----- -0.450 RESID 228 (E): -0.580 0.272 -0.599 -0.454 -0.487 0.759 RESID 229 (M): 0.595 -0.047 -0.301 0.698 -0.369 0.778 RESID 230 (I): -2.072 0.131 -0.574 -0.596 -1.173 -0.529 RESID 231 (D): -0.930 0.161 0.119 -0.477 -0.088 -0.068 RESID 232 (R): -0.240 0.193 0.421 -0.191 0.264 -0.070 RESID 233 (I): 1.438 -0.029 0.508 1.458 -1.067 0.499 RESID 234 (E): 0.054 -0.188 -1.266 0.380 -1.366 0.289 RESID 235 (Y): -0.239 0.055 -0.257 -0.294 0.500 0.174 RESID 236 (N): -0.395 0.432 0.121 0.345 1.095 0.322 RESID 237 (V): 3.454 0.027 -0.170 0.453 0.055 0.705 RESID 238 (E): -0.730 0.029 0.106 -0.163 -0.637 0.137 RESID 239 (H): -1.686 0.130 -0.497 0.009 -0.518 0.207 RESID 240 (A): 1.639 0.156 -1.287 0.132 0.485 0.586 RESID 241 (V): -1.103 -0.069 -0.689 -0.298 0.401 -0.005 RESID 242 (D): -1.260 -0.004 -0.566 -0.395 0.032 -0.054 RESID 243 (Y): -1.306 -0.063 0.112 -0.029 -0.071 0.073 RESID 244 (V): -0.361 0.108 -0.590 -0.582 -0.039 -0.521 RESID 245 (E): 0.328 -0.049 -0.061 0.306 -1.045 0.288 RESID 246 (R): 0.720 -0.156 0.697 0.959 -0.328 0.043 RESID 247 (A): -1.067 -0.140 -0.334 -0.000 -0.362 -0.091 RESID 248 (V): ----- 0.502 -1.122 -1.738 2.261 -0.925 RESID 249 (S): 0.554 0.389 -1.624 -1.956 1.078 -0.279 RESID 250 (D): 0.663 -0.113 -0.815 -2.595 0.189 -0.232 RESID 251 (T): 0.485 0.055 -1.184 -1.393 1.072 0.521 RESID 252 (K): 0.363 0.086 0.101 -1.080 -0.615 -0.121 RESID 253 (K): 3.922 0.289 1.533 -0.552 0.993 0.100 RESID 254 (A): 5.829 -0.209 0.832 1.614 -1.530 0.768 RESID 255 (V): -1.848 0.432 -0.505 -2.131 0.939 -0.716 RESID 256 (K): 5.092 0.219 -0.233 -1.240 1.351 0.084 RESID 257 (Y): 0.103 0.403 1.299 -0.772 0.488 -0.122 RESID 258 (Q): -3.581 0.511 2.941 0.074 1.140 -0.525 RESID 259 (S): -1.020 -0.165 0.610 1.132 -0.802 0.300 RESID 260 (K): -2.896 0.211 -0.087 -1.116 -0.399 -0.410 RESID 261 (A): 1.238 0.186 -0.453 -0.212 0.679 0.311 RESID 262 (R): 1.926 0.008 -0.864 -0.045 -0.181 -0.574 RESID 263 (R): -0.848 -0.295 -0.984 0.931 -1.012 0.262 RESID 264 (K): -1.312 -0.148 -0.615 1.189 -0.053 -0.055 RESID 265 (K): -2.321 -0.123 -0.555 0.369 0.121 0.144 RESID 266 (I): -1.696 -0.174 -0.346 0.731 -1.223 0.515 RESID 267 (M): 2.290 -0.313 1.041 2.639 -1.329 0.510 RESID 268 (I): 1.101 -0.383 0.174 1.838 -1.412 0.645 RESID 269 (I): -0.100 -0.292 -0.437 2.354 1.087 -0.451 RESID 270 (I): -1.529 -0.203 -0.726 1.580 0.234 0.595 RESID 271 (C): -2.053 -0.197 0.188 3.436 0.052 0.633 RESID 272 (C): -3.935 -0.101 -0.951 1.427 0.442 0.165 RESID 273 (V): -0.088 -0.194 -0.866 0.064 -0.406 -0.297 RESID 274 (I): -1.421 -0.140 -0.243 0.740 -0.997 0.903 RESID 275 (L): -1.514 0.050 -0.522 0.185 0.976 -0.372 RESID 276 (G): 0.615 ----- -1.928 0.480 ----- 0.782 RESID 277 (I): -0.446 -0.429 1.208 4.708 0.445 0.370 RESID 278 (I): 1.057 -0.042 0.203 1.712 1.235 0.298 RESID 279 (I): 0.926 -0.009 1.376 1.007 -0.277 1.343 RESID 280 (A): 1.854 -0.043 0.035 0.686 0.625 0.824 RESID 281 (S): -3.784 -0.011 -1.385 0.252 0.540 0.116 RESID 282 (T): -4.422 0.194 -0.221 -1.733 0.472 0.329 RESID 283 (I): 1.894 -0.064 -0.296 1.168 0.129 0.622 RESID 284 (G): -2.130 ----- -1.513 0.629 ----- -0.153 RESID 285 (G): -2.030 ----- 0.160 1.195 ----- 0.025 RESID 286 (I): -3.200 -0.004 -1.479 -0.665 -0.173 0.186 RESID 287 (F): -1.441 0.299 -1.377 -2.279 -0.880 -0.147 DATA CS_STAT_INFO N RMS: 1.988 ppm Count: 104 Average Difference: 0.150 +/- 1.992 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 111 Average Difference: -0.061 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 106 Average Difference: 0.394 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 107 Average Difference: 0.155 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 0.779 ppm Count: 103 Average Difference: -0.045 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 105 Average Difference: -0.115 +/- 0.421 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.608 -0.126 RESID 181 (S): CA 58.334 58.334 59.323 -0.989 RESID 181 (S): CB 63.984 63.984 63.688 0.296 RESID 182 (H): HA 4.692 4.692 4.211 0.481 RESID 182 (H): C 174.586 174.586 173.848 0.738 RESID 182 (H): CA 55.925 55.925 55.985 -0.060 RESID 182 (H): CB 29.405 29.405 29.945 -0.540 RESID 183 (M): N 121.088 121.088 118.724 2.364 RESID 183 (M): HA 4.445 4.445 4.266 0.179 RESID 183 (M): C 175.545 175.545 174.777 0.768 RESID 183 (M): CA 55.680 55.680 56.039 -0.359 RESID 183 (M): CB 32.971 32.971 32.982 -0.011 RESID 183 (M): H 8.407 8.407 8.306 0.101 RESID 184 (D): N 121.533 121.533 122.254 -0.721 RESID 184 (D): HA 4.610 4.610 4.718 -0.108 RESID 184 (D): C 176.262 176.262 175.418 0.844 RESID 184 (D): CA 54.388 54.388 54.257 0.131 RESID 184 (D): CB 41.339 41.339 41.261 0.078 RESID 184 (D): H 8.274 8.274 8.366 -0.092 RESID 185 (S): N 115.983 115.983 115.956 0.027 RESID 185 (S): HA 4.457 4.457 4.212 0.245 RESID 185 (S): C 174.746 174.746 173.331 1.415 RESID 185 (S): CA 58.809 58.809 58.639 0.170 RESID 185 (S): CB 63.859 63.859 63.264 0.595 RESID 185 (S): H 8.207 8.207 8.474 -0.267 RESID 186 (S): N 118.113 118.113 118.408 -0.295 RESID 186 (S): HA 4.454 4.454 4.453 0.001 RESID 186 (S): C 175.037 175.037 174.782 0.255 RESID 186 (S): CA 59.085 59.085 59.092 -0.007 RESID 186 (S): CB 63.729 63.729 63.625 0.104 RESID 186 (S): H 8.412 8.412 8.453 -0.041 RESID 187 (I): N 122.109 122.109 126.161 -4.052 RESID 187 (I): HA 4.100 4.100 4.109 -0.009 RESID 187 (I): C 176.356 176.356 175.004 1.352 RESID 187 (I): CA 62.299 62.299 60.823 1.476 RESID 187 (I): CB 38.038 38.038 36.291 1.747 RESID 187 (I): H 8.251 8.251 7.850 0.401 RESID 188 (S): N 117.464 117.464 114.398 3.066 RESID 188 (S): HA 4.284 4.284 3.941 0.343 RESID 188 (S): C 175.196 175.196 175.326 -0.130 RESID 188 (S): CA 59.718 59.718 59.640 0.078 RESID 188 (S): CB 63.585 63.585 62.397 1.188 RESID 188 (S): H 8.121 8.121 8.204 -0.083 RESID 189 (K): N 122.035 122.035 120.536 1.499 RESID 189 (K): HA 4.105 4.105 3.885 0.220 RESID 189 (K): C 178.453 178.453 178.441 0.012 RESID 189 (K): CA 58.526 58.526 59.364 -0.838 RESID 189 (K): CB 32.401 32.401 32.379 0.022 RESID 189 (K): H 8.185 8.185 8.411 -0.226 RESID 190 (Q): N 119.706 119.706 116.976 2.730 RESID 190 (Q): HA 4.156 4.156 4.165 -0.009 RESID 190 (Q): C 177.554 177.554 177.898 -0.344 RESID 190 (Q): CA 58.010 58.010 58.569 -0.559 RESID 190 (Q): CB 28.827 28.827 28.532 0.294 RESID 190 (Q): H 8.166 8.166 8.497 -0.331 RESID 191 (A): N 122.733 122.733 122.404 0.329 RESID 191 (A): HA 4.142 4.142 4.213 -0.071 RESID 191 (A): C 178.843 178.843 179.315 -0.472 RESID 191 (A): CA 54.410 54.410 54.703 -0.292 RESID 191 (A): CB 18.632 18.632 17.924 0.708 RESID 191 (A): H 8.245 8.245 7.971 0.274 RESID 192 (L): N 117.872 117.872 117.824 0.048 RESID 192 (L): HA 4.134 4.134 4.035 0.099 RESID 192 (L): C 178.558 178.558 178.363 0.195 RESID 192 (L): CA 57.246 57.246 57.014 0.232 RESID 192 (L): CB 41.748 41.748 41.442 0.306 RESID 192 (L): H 8.054 8.054 7.910 0.144 RESID 193 (S): N 114.424 114.424 116.549 -2.125 RESID 193 (S): HA 4.299 4.299 4.042 0.257 RESID 193 (S): C 176.327 176.327 176.448 -0.121 RESID 193 (S): CA 60.659 60.659 62.441 -1.782 RESID 193 (S): CB 63.268 63.268 62.707 0.561 RESID 193 (S): H 8.057 8.057 7.939 0.118 RESID 194 (E): N 121.340 121.340 120.819 0.521 RESID 194 (E): HA 4.230 4.230 4.052 0.178 RESID 194 (E): C 178.155 178.155 179.518 -1.363 RESID 194 (E): CA 58.121 58.121 59.283 -1.162 RESID 194 (E): CB 29.206 29.206 29.302 -0.096 RESID 194 (E): H 8.039 8.039 7.706 0.333 RESID 195 (I): N 119.134 119.134 121.062 -1.928 RESID 195 (I): HA 3.832 3.832 3.582 0.250 RESID 195 (I): C 177.279 177.279 177.688 -0.409 RESID 195 (I): CA 63.991 63.991 65.690 -1.699 RESID 195 (I): CB 37.968 37.968 38.126 -0.158 RESID 195 (I): H 7.918 7.918 7.272 0.646 RESID 196 (E): N 119.823 119.823 118.668 1.155 RESID 196 (E): HA 4.111 4.111 3.940 0.171 RESID 196 (E): C 178.239 178.239 179.033 -0.794 RESID 196 (E): CA 58.518 58.518 59.252 -0.734 RESID 196 (E): CB 29.353 29.353 29.712 -0.359 RESID 196 (E): H 8.159 8.159 8.663 -0.504 RESID 197 (T): N 112.638 112.638 113.711 -1.073 RESID 197 (T): HA 4.193 4.193 4.066 0.127 RESID 197 (T): C 175.843 175.843 176.796 -0.953 RESID 197 (T): CA 64.214 64.214 66.129 -1.915 RESID 197 (T): CB 69.353 69.353 68.436 0.917 RESID 197 (T): H 7.976 7.976 8.213 -0.237 RESID 198 (R): N 120.624 120.624 120.216 0.408 RESID 198 (R): HA 4.492 4.492 4.071 0.421 RESID 198 (R): C 176.678 176.678 178.858 -2.180 RESID 198 (R): CA 56.393 56.393 59.491 -3.098 RESID 198 (R): CB 29.911 29.911 30.188 -0.277 RESID 198 (R): H 7.891 7.891 7.549 0.342 RESID 199 (H): N 118.587 118.587 117.011 1.576 RESID 199 (H): HA 4.540 4.540 4.613 -0.073 RESID 199 (H): C 175.801 175.801 176.951 -1.150 RESID 199 (H): CA 57.741 57.741 57.529 0.212 RESID 199 (H): CB 28.876 28.876 30.477 -1.601 RESID 199 (H): H 8.004 8.004 7.788 0.216 RESID 200 (S): N 115.289 115.289 115.743 -0.454 RESID 200 (S): HA 4.170 4.170 4.304 -0.134 RESID 200 (S): C 176.444 176.444 176.501 -0.057 RESID 200 (S): CA 61.444 61.444 60.618 0.826 RESID 200 (S): CB 62.952 62.952 63.013 -0.061 RESID 200 (S): H 8.501 8.501 8.279 0.222 RESID 201 (E): N 122.331 122.331 122.800 -0.469 RESID 201 (E): HA 4.174 4.174 4.066 0.108 RESID 201 (E): C 178.089 178.089 178.599 -0.510 RESID 201 (E): CA 58.783 58.783 59.809 -1.026 RESID 201 (E): CB 28.655 28.655 29.666 -1.011 RESID 201 (E): H 8.724 8.724 7.741 0.983 RESID 202 (I): N 119.106 119.106 118.053 1.053 RESID 202 (I): HA 3.789 3.789 3.736 0.053 RESID 202 (I): C 177.324 177.324 178.252 -0.928 RESID 202 (I): CA 64.184 64.184 64.896 -0.712 RESID 202 (I): CB 37.524 37.524 37.438 0.086 RESID 202 (I): H 7.975 7.975 7.497 0.478 RESID 203 (I): N 119.885 119.885 121.148 -1.263 RESID 203 (I): HA 3.836 3.836 3.715 0.121 RESID 203 (I): C 178.007 178.007 178.446 -0.439 RESID 203 (I): CA 63.751 63.751 64.626 -0.875 RESID 203 (I): CB 37.353 37.353 36.921 0.432 RESID 203 (I): H 7.705 7.705 7.718 -0.013 RESID 204 (K): N 119.918 119.918 120.920 -1.002 RESID 204 (K): HA 4.160 4.160 3.951 0.209 RESID 204 (K): C 179.452 179.452 179.121 0.331 RESID 204 (K): CA 59.072 59.072 60.068 -0.996 RESID 204 (K): CB 32.297 32.297 32.361 -0.064 RESID 204 (K): H 7.602 7.602 7.916 -0.314 RESID 205 (L): N 120.968 120.968 119.174 1.794 RESID 205 (L): HA 4.143 4.143 3.832 0.311 RESID 205 (L): C 178.426 178.426 179.197 -0.771 RESID 205 (L): CA 57.684 57.684 58.106 -0.423 RESID 205 (L): CB 41.765 41.765 41.752 0.013 RESID 205 (L): H 8.002 8.002 7.970 0.032 RESID 206 (E): N 118.707 118.707 118.832 -0.125 RESID 206 (E): HA 3.822 3.822 3.868 -0.046 RESID 206 (E): C 178.165 178.165 179.372 -1.207 RESID 206 (E): CA 60.003 60.003 59.748 0.255 RESID 206 (E): CB 28.634 28.634 29.379 -0.745 RESID 206 (E): H 8.499 8.499 8.453 0.046 RESID 207 (N): N 116.838 116.838 117.675 -0.837 RESID 207 (N): HA 4.505 4.505 4.489 0.016 RESID 207 (N): C 177.590 177.590 178.031 -0.441 RESID 207 (N): CA 55.969 55.969 56.010 -0.041 RESID 207 (N): CB 38.386 38.386 38.487 -0.101 RESID 207 (N): H 8.361 8.361 8.469 -0.108 RESID 208 (S): N 116.901 116.901 115.629 1.272 RESID 208 (S): HA 4.383 4.383 4.333 0.050 RESID 208 (S): C 175.599 175.599 176.334 -0.735 RESID 208 (S): CA 62.212 62.212 61.974 0.238 RESID 208 (S): CB 63.469 63.469 63.066 0.404 RESID 208 (S): H 8.095 8.095 8.225 -0.130 RESID 209 (I): N 120.945 120.945 121.964 -1.019 RESID 209 (I): HA 3.782 3.782 3.744 0.038 RESID 209 (I): C 177.524 177.524 177.992 -0.468 RESID 209 (I): CA 64.398 64.398 64.859 -0.461 RESID 209 (I): CB 37.161 37.161 37.895 -0.734 RESID 209 (I): H 8.060 8.060 7.726 0.334 RESID 210 (R): N 120.846 120.846 118.132 2.714 RESID 210 (R): HA 3.996 3.996 4.188 -0.192 RESID 210 (R): C 178.482 178.482 178.772 -0.290 RESID 210 (R): CA 59.779 59.779 59.285 0.494 RESID 210 (R): CB 29.646 29.646 30.171 -0.525 RESID 210 (R): H 8.074 8.074 7.670 0.404 RESID 211 (E): N 118.024 118.024 121.101 -3.077 RESID 211 (E): HA 4.189 4.189 4.209 -0.020 RESID 211 (E): C 179.010 179.010 178.487 0.523 RESID 211 (E): CA 58.833 58.833 59.265 -0.432 RESID 211 (E): CB 28.961 28.961 30.024 -1.063 RESID 211 (E): H 8.035 8.035 8.025 0.010 RESID 212 (L): N 119.851 119.851 119.317 0.534 RESID 212 (L): HA 4.195 4.195 3.986 0.209 RESID 212 (L): C 177.894 177.894 179.036 -1.142 RESID 212 (L): CA 57.187 57.187 58.200 -1.013 RESID 212 (L): CB 41.907 41.907 41.702 0.205 RESID 212 (L): H 8.082 8.082 8.172 -0.090 RESID 213 (H): N 117.539 117.539 117.861 -0.322 RESID 213 (H): HA 4.072 4.072 4.091 -0.019 RESID 213 (H): C 176.235 176.235 177.279 -1.044 RESID 213 (H): CA 60.076 60.076 59.833 0.243 RESID 213 (H): CB 28.658 28.658 29.578 -0.920 RESID 213 (H): H 8.393 8.393 7.787 0.606 RESID 214 (D): N 119.438 119.438 119.190 0.248 RESID 214 (D): HA 4.318 4.318 4.120 0.198 RESID 214 (D): C 177.999 177.999 178.528 -0.529 RESID 214 (D): CA 57.348 57.348 56.487 0.861 RESID 214 (D): CB 39.758 39.758 41.105 -1.347 RESID 214 (D): H 8.506 8.506 7.597 0.909 RESID 215 (M): N 119.774 119.774 119.629 0.145 RESID 215 (M): HA 4.229 4.229 4.064 0.165 RESID 215 (M): C 178.255 178.255 178.231 0.024 RESID 215 (M): CA 58.675 58.675 57.939 0.736 RESID 215 (M): CB 32.770 32.770 32.044 0.726 RESID 215 (M): H 8.097 8.097 8.359 -0.262 RESID 216 (F): N 118.344 118.344 120.076 -1.732 RESID 216 (F): HA 4.246 4.246 4.052 0.194 RESID 216 (F): C 177.330 177.330 177.812 -0.482 RESID 216 (F): CA 61.052 61.052 61.797 -0.745 RESID 216 (F): CB 38.761 38.761 38.696 0.065 RESID 216 (F): H 8.257 8.257 8.313 -0.056 RESID 217 (M): N 117.467 117.467 115.471 1.996 RESID 217 (M): HA 4.229 4.229 4.152 0.077 RESID 217 (M): C 178.469 178.469 177.724 0.745 RESID 217 (M): CA 57.564 57.564 58.330 -0.766 RESID 217 (M): CB 30.952 30.952 32.396 -1.444 RESID 217 (M): H 8.094 8.094 8.295 -0.201 RESID 218 (D): N 119.458 119.458 121.437 -1.979 RESID 218 (D): HA 4.508 4.508 4.433 0.075 RESID 218 (D): C 178.501 178.501 178.751 -0.250 RESID 218 (D): CA 56.393 56.393 57.299 -0.906 RESID 218 (D): CB 40.027 40.027 41.287 -1.260 RESID 218 (D): H 8.007 8.007 8.096 -0.089 RESID 219 (M): N 119.113 119.113 117.677 1.436 RESID 219 (M): HA 4.185 4.185 4.167 0.018 RESID 219 (M): C 177.469 177.469 177.973 -0.504 RESID 219 (M): CA 57.982 57.982 58.300 -0.318 RESID 219 (M): CB 32.437 32.437 31.842 0.595 RESID 219 (M): H 8.013 8.013 8.364 -0.351 RESID 220 (A): N 121.361 121.361 122.409 -1.048 RESID 220 (A): HA 3.911 3.911 3.980 -0.069 RESID 220 (A): C 179.099 179.099 179.441 -0.342 RESID 220 (A): CA 55.165 55.165 54.696 0.469 RESID 220 (A): CB 18.042 18.042 17.956 0.086 RESID 220 (A): H 8.349 8.349 7.635 0.714 RESID 221 (M): N 114.957 114.957 117.716 -2.759 RESID 221 (M): HA 4.245 4.245 4.130 0.115 RESID 221 (M): C 178.381 178.381 178.141 0.240 RESID 221 (M): CA 57.652 57.652 58.890 -1.238 RESID 221 (M): CB 32.256 32.256 32.313 -0.057 RESID 221 (M): H 7.872 7.872 7.916 -0.044 RESID 222 (L): N 120.635 120.635 118.604 2.031 RESID 222 (L): HA 4.198 4.198 4.099 0.099 RESID 222 (L): C 178.808 178.808 179.191 -0.383 RESID 222 (L): CA 57.339 57.339 57.583 -0.244 RESID 222 (L): CB 42.080 42.080 40.816 1.264 RESID 222 (L): H 7.777 7.777 7.812 -0.035 RESID 223 (V): N 116.988 116.988 118.359 -1.371 RESID 223 (V): HA 3.782 3.782 3.539 0.243 RESID 223 (V): C 177.088 177.088 178.207 -1.119 RESID 223 (V): CA 64.764 64.764 66.441 -1.677 RESID 223 (V): CB 31.934 31.934 31.079 0.855 RESID 223 (V): H 7.858 7.858 7.894 -0.036 RESID 224 (E): N 118.582 118.582 119.424 -0.842 RESID 224 (E): HA 4.133 4.133 4.186 -0.053 RESID 224 (E): C 177.274 177.274 179.081 -1.807 RESID 224 (E): CA 57.739 57.739 58.670 -0.931 RESID 224 (E): CB 28.961 28.961 29.727 -0.766 RESID 224 (E): H 8.081 8.081 7.655 0.426 RESID 225 (S): N 113.004 113.004 115.538 -2.534 RESID 225 (S): HA 4.498 4.498 4.335 0.163 RESID 225 (S): C 174.990 174.990 176.272 -1.282 RESID 225 (S): CA 59.224 59.224 61.218 -1.994 RESID 225 (S): CB 63.845 63.845 63.239 0.606 RESID 225 (S): H 7.871 7.871 7.807 0.064 RESID 226 (Q): N 121.028 121.028 121.971 -0.943 RESID 226 (Q): HA 4.487 4.487 4.293 0.194 RESID 226 (Q): C 176.567 176.567 177.567 -1.000 RESID 226 (Q): CA 55.489 55.489 56.508 -1.020 RESID 226 (Q): CB 28.198 28.198 28.129 0.069 RESID 226 (Q): H 8.023 8.023 8.036 -0.013 RESID 227 (G): N 108.578 108.578 108.360 0.218 RESID 227 (G): C 175.181 175.181 175.713 -0.532 RESID 227 (G): CA 47.163 47.163 46.714 0.449 RESID 227 (G): H 8.227 8.227 8.668 -0.441 RESID 228 (E): N 120.335 120.335 120.389 -0.054 RESID 228 (E): HA 4.240 4.240 3.991 0.249 RESID 228 (E): C 178.110 178.110 178.574 -0.464 RESID 228 (E): CA 58.371 58.371 58.401 -0.030 RESID 228 (E): CB 29.022 29.022 29.465 -0.443 RESID 228 (E): H 8.439 8.439 7.654 0.785 RESID 229 (M): N 118.999 118.999 119.207 -0.208 RESID 229 (M): HA 4.264 4.264 4.344 -0.080 RESID 229 (M): C 177.966 177.966 177.970 -0.004 RESID 229 (M): CA 57.836 57.836 57.115 0.721 RESID 229 (M): CB 32.542 32.542 32.983 -0.440 RESID 229 (M): H 8.063 8.063 7.666 0.397 RESID 230 (I): N 118.926 118.926 120.293 -1.367 RESID 230 (I): HA 3.724 3.724 3.589 0.135 RESID 230 (I): C 177.199 177.199 177.461 -0.262 RESID 230 (I): CA 64.318 64.318 64.596 -0.278 RESID 230 (I): CB 36.634 36.634 37.822 -1.188 RESID 230 (I): H 8.094 8.094 8.114 -0.020 RESID 231 (D): N 120.142 120.142 119.553 0.589 RESID 231 (D): HA 4.402 4.402 4.427 -0.025 RESID 231 (D): C 178.376 178.376 179.142 -0.766 RESID 231 (D): CA 57.251 57.251 57.582 -0.331 RESID 231 (D): CB 40.576 40.576 40.488 0.088 RESID 231 (D): H 8.017 8.017 7.766 0.251 RESID 232 (R): N 118.772 118.772 119.882 -1.110 RESID 232 (R): HA 4.182 4.182 4.058 0.124 RESID 232 (R): C 179.319 179.319 178.971 0.348 RESID 232 (R): CA 58.325 58.325 58.827 -0.502 RESID 232 (R): CB 29.957 29.957 29.664 0.293 RESID 232 (R): H 7.867 7.867 7.919 -0.052 RESID 233 (I): N 121.049 121.049 118.443 2.606 RESID 233 (I): HA 3.782 3.782 3.855 -0.073 RESID 233 (I): C 177.345 177.345 177.193 0.152 RESID 233 (I): CA 65.316 65.316 63.662 1.654 RESID 233 (I): CB 36.915 36.915 37.706 -0.791 RESID 233 (I): H 8.350 8.350 7.521 0.829 RESID 234 (E): N 119.447 119.447 119.853 -0.406 RESID 234 (E): HA 3.838 3.838 4.016 -0.178 RESID 234 (E): C 177.650 177.650 178.923 -1.273 RESID 234 (E): CA 59.954 59.954 59.401 0.553 RESID 234 (E): CB 28.443 28.443 29.475 -1.032 RESID 234 (E): H 8.631 8.631 8.229 0.402 RESID 235 (Y): N 118.498 118.498 119.352 -0.854 RESID 235 (Y): HA 4.268 4.268 4.187 0.081 RESID 235 (Y): C 177.696 177.696 178.114 -0.418 RESID 235 (Y): CA 60.773 60.773 61.369 -0.596 RESID 235 (Y): CB 38.560 38.560 37.941 0.619 RESID 235 (Y): H 8.256 8.256 7.856 0.400 RESID 236 (N): N 117.951 117.951 117.576 0.375 RESID 236 (N): HA 4.470 4.470 4.385 0.085 RESID 236 (N): C 177.240 177.240 177.145 0.095 RESID 236 (N): CA 56.520 56.520 56.169 0.351 RESID 236 (N): CB 39.307 39.307 38.214 1.093 RESID 236 (N): H 8.006 8.006 7.587 0.419 RESID 237 (V): N 120.125 120.125 120.421 -0.296 RESID 237 (V): HA 3.644 3.644 3.606 0.038 RESID 237 (V): C 177.249 177.249 177.496 -0.247 RESID 237 (V): CA 66.947 66.947 67.275 -0.328 RESID 237 (V): CB 31.552 31.552 31.238 0.314 RESID 237 (V): H 8.610 8.610 8.735 -0.125 RESID 238 (E): N 118.970 118.970 118.594 0.376 RESID 238 (E): HA 3.847 3.847 3.905 -0.058 RESID 238 (E): C 178.608 178.608 178.671 -0.063 RESID 238 (E): CA 59.901 59.901 59.890 0.011 RESID 238 (E): CB 28.611 28.611 29.055 -0.444 RESID 238 (E): H 8.418 8.418 7.977 0.441 RESID 239 (H): N 115.486 115.486 118.026 -2.540 RESID 239 (H): HA 4.426 4.426 4.361 0.065 RESID 239 (H): C 176.835 176.835 176.879 -0.044 RESID 239 (H): CA 58.269 58.269 59.414 -1.145 RESID 239 (H): CB 28.448 28.448 29.595 -1.147 RESID 239 (H): H 7.990 7.990 7.712 0.278 RESID 240 (A): N 123.105 123.105 120.729 2.376 RESID 240 (A): HA 4.162 4.162 3.942 0.220 RESID 240 (A): C 178.613 178.613 179.576 -0.963 RESID 240 (A): CA 55.386 55.386 54.635 0.751 RESID 240 (A): CB 18.592 18.592 18.145 0.447 RESID 240 (A): H 8.147 8.147 7.879 0.268 RESID 241 (V): N 117.142 117.142 117.942 -0.800 RESID 241 (V): HA 3.505 3.505 3.663 -0.158 RESID 241 (V): C 177.530 177.530 177.691 -0.161 RESID 241 (V): CA 66.823 66.823 66.463 0.360 RESID 241 (V): CB 31.286 31.286 31.715 -0.429 RESID 241 (V): H 8.273 8.273 7.867 0.406 RESID 242 (D): N 118.787 118.787 121.376 -2.589 RESID 242 (D): HA 4.334 4.334 4.364 -0.030 RESID 242 (D): C 178.056 178.056 178.569 -0.513 RESID 242 (D): CA 57.492 57.492 57.291 0.202 RESID 242 (D): CB 40.844 40.844 40.554 0.290 RESID 242 (D): H 7.979 7.979 7.986 -0.007 RESID 243 (Y): N 118.780 118.780 119.769 -0.989 RESID 243 (Y): HA 4.053 4.053 4.160 -0.107 RESID 243 (Y): C 178.107 178.107 176.348 1.759 RESID 243 (Y): CA 61.771 61.771 60.840 0.931 RESID 243 (Y): CB 38.716 38.716 38.332 0.384 RESID 243 (Y): H 7.899 7.899 8.393 -0.494 RESID 244 (V): N 118.576 118.576 117.485 1.091 RESID 244 (V): HA 3.515 3.515 3.366 0.149 RESID 244 (V): C 177.290 177.290 177.923 -0.633 RESID 244 (V): CA 66.748 66.748 64.818 1.930 RESID 244 (V): CB 31.458 31.458 32.200 -0.742 RESID 244 (V): H 8.168 8.168 6.951 1.217 RESID 245 (E): N 118.259 118.259 120.845 -2.586 RESID 245 (E): HA 3.859 3.859 3.792 0.067 RESID 245 (E): C 178.882 178.882 178.866 0.016 RESID 245 (E): CA 59.836 59.836 59.977 -0.141 RESID 245 (E): CB 28.159 28.159 29.041 -0.882 RESID 245 (E): H 8.660 8.660 8.156 0.504 RESID 246 (R): N 118.067 118.067 117.113 0.954 RESID 246 (R): HA 4.025 4.025 4.009 0.016 RESID 246 (R): C 177.943 177.943 178.040 -0.097 RESID 246 (R): CA 58.811 58.811 58.282 0.529 RESID 246 (R): CB 30.026 30.026 29.324 0.702 RESID 246 (R): H 7.939 7.939 7.660 0.279 RESID 247 (A): N 121.118 121.118 119.194 1.924 RESID 247 (A): HA 4.130 4.130 4.263 -0.133 RESID 247 (A): C 179.284 179.284 179.079 0.205 RESID 247 (A): CA 54.422 54.422 53.809 0.613 RESID 247 (A): CB 18.630 18.630 19.058 -0.428 RESID 247 (A): H 7.864 7.864 8.023 -0.159 RESID 248 (V): HA 4.133 4.133 3.616 0.517 RESID 248 (V): C 176.226 176.226 178.393 -2.167 RESID 248 (V): CA 62.809 62.809 65.893 -3.084 RESID 248 (V): CB 32.530 32.530 31.826 0.704 RESID 248 (V): H 7.795 7.795 8.100 -0.305 RESID 249 (S): N 115.834 115.834 115.082 0.752 RESID 249 (S): HA 4.388 4.388 3.982 0.406 RESID 249 (S): C 174.487 174.487 175.088 -0.601 RESID 249 (S): CA 59.228 59.228 61.428 -2.200 RESID 249 (S): CB 63.749 63.749 62.787 0.962 RESID 249 (S): H 7.763 7.763 8.329 -0.566 RESID 250 (D): N 121.506 121.506 117.451 4.055 RESID 250 (D): HA 4.386 4.386 4.573 -0.187 RESID 250 (D): C 177.084 177.084 177.318 -0.234 RESID 250 (D): CA 54.533 54.533 55.861 -1.328 RESID 250 (D): CB 41.098 41.098 41.220 -0.122 RESID 250 (D): H 8.323 8.323 8.311 0.012 RESID 251 (T): N 114.645 114.645 115.724 -1.079 RESID 251 (T): HA 4.194 4.194 4.162 0.032 RESID 251 (T): C 175.317 175.317 175.868 -0.551 RESID 251 (T): CA 63.430 63.430 64.954 -1.524 RESID 251 (T): CB 69.285 69.285 69.437 -0.152 RESID 251 (T): H 8.037 8.037 7.902 0.135 RESID 252 (K): N 121.703 121.703 119.751 1.952 RESID 252 (K): HA 4.192 4.192 4.024 0.168 RESID 252 (K): C 177.074 177.074 177.242 -0.168 RESID 252 (K): CA 57.401 57.401 58.544 -1.143 RESID 252 (K): CB 32.143 32.143 32.279 -0.136 RESID 252 (K): H 8.234 8.234 7.815 0.419 RESID 253 (K): N 119.499 119.499 116.891 2.608 RESID 253 (K): HA 4.213 4.213 4.043 0.170 RESID 253 (K): C 176.337 176.337 175.521 0.816 RESID 253 (K): CA 57.015 57.015 57.216 -0.201 RESID 253 (K): CB 32.840 32.840 31.837 1.003 RESID 253 (K): H 7.880 7.880 7.877 0.003 RESID 254 (A): N 123.231 123.231 119.146 4.085 RESID 254 (A): HA 4.285 4.285 3.943 0.342 RESID 254 (A): C 177.856 177.856 175.581 2.275 RESID 254 (A): CA 52.979 52.979 52.415 0.564 RESID 254 (A): CB 19.004 19.004 18.336 0.668 RESID 254 (A): H 8.020 8.020 7.758 0.262 RESID 255 (V): N 117.933 117.933 116.983 0.950 RESID 255 (V): HA 4.008 4.008 3.841 0.167 RESID 255 (V): C 176.379 176.379 175.193 1.186 RESID 255 (V): CA 62.951 62.951 63.691 -0.740 RESID 255 (V): CB 32.572 32.572 30.750 1.822 RESID 255 (V): H 7.882 7.882 8.229 -0.347 RESID 256 (K): N 122.825 122.825 121.694 1.131 RESID 256 (K): HA 4.188 4.188 4.457 -0.269 RESID 256 (K): C 176.537 176.537 176.042 0.495 RESID 256 (K): CA 57.037 57.037 56.988 0.049 RESID 256 (K): CB 32.665 32.665 34.232 -1.567 RESID 256 (K): H 8.109 8.109 8.207 -0.098 RESID 257 (Y): N 119.393 119.393 119.011 0.382 RESID 257 (Y): HA 4.529 4.529 4.412 0.117 RESID 257 (Y): C 175.850 175.850 173.440 2.410 RESID 257 (Y): CA 58.124 58.124 58.612 -0.488 RESID 257 (Y): CB 38.603 38.603 38.916 -0.313 RESID 257 (Y): H 7.921 7.921 8.027 -0.106 RESID 258 (Q): N 120.883 120.883 119.659 1.224 RESID 258 (Q): HA 4.276 4.276 4.064 0.212 RESID 258 (Q): C 176.209 176.209 173.567 2.642 RESID 258 (Q): CA 56.411 56.411 55.881 0.530 RESID 258 (Q): CB 29.223 29.223 28.466 0.757 RESID 258 (Q): H 8.122 8.122 7.966 0.156 RESID 259 (S): N 116.610 116.610 115.093 1.517 RESID 259 (S): HA 4.401 4.401 4.417 -0.016 RESID 259 (S): C 175.485 175.485 174.460 1.025 RESID 259 (S): CA 58.908 58.908 57.847 1.061 RESID 259 (S): CB 63.212 63.212 63.609 -0.397 RESID 259 (S): H 8.243 8.243 7.973 0.270 RESID 260 (K): N 123.792 123.792 122.222 1.570 RESID 260 (K): HA 4.155 4.155 3.993 0.162 RESID 260 (K): C 177.812 177.812 178.086 -0.274 RESID 260 (K): CA 58.295 58.295 59.476 -1.181 RESID 260 (K): CB 31.823 31.823 32.204 -0.381 RESID 260 (K): H 8.459 8.459 8.550 -0.091 RESID 261 (A): N 122.222 122.222 120.972 1.250 RESID 261 (A): HA 4.190 4.190 4.060 0.130 RESID 261 (A): C 179.093 179.093 179.780 -0.687 RESID 261 (A): CA 54.348 54.348 54.420 -0.072 RESID 261 (A): CB 18.713 18.713 17.989 0.724 RESID 261 (A): H 8.127 8.127 8.300 -0.173 RESID 262 (R): N 119.361 119.361 118.615 0.746 RESID 262 (R): HA 4.044 4.044 3.969 0.075 RESID 262 (R): C 177.637 177.637 178.623 -0.986 RESID 262 (R): CA 58.982 58.982 59.742 -0.760 RESID 262 (R): CB 29.255 29.255 30.116 -0.861 RESID 262 (R): H 7.981 7.981 8.537 -0.556 RESID 263 (R): N 118.635 118.635 118.667 -0.032 RESID 263 (R): HA 3.881 3.881 4.153 -0.272 RESID 263 (R): C 177.705 177.705 178.718 -1.013 RESID 263 (R): CA 59.421 59.421 58.291 1.130 RESID 263 (R): CB 29.195 29.195 29.925 -0.730 RESID 263 (R): H 8.134 8.134 7.837 0.297 RESID 264 (K): N 118.667 118.667 119.984 -1.317 RESID 264 (K): HA 3.953 3.953 4.100 -0.147 RESID 264 (K): C 177.731 177.731 178.769 -1.038 RESID 264 (K): CA 59.864 59.864 58.735 1.129 RESID 264 (K): CB 32.175 32.175 32.203 -0.028 RESID 264 (K): H 7.935 7.935 8.198 -0.263 RESID 265 (K): N 117.648 117.648 120.276 -2.628 RESID 265 (K): HA 3.873 3.873 4.006 -0.133 RESID 265 (K): C 178.066 178.066 178.729 -0.663 RESID 265 (K): CA 60.158 60.158 59.304 0.854 RESID 265 (K): CB 32.371 32.371 31.814 0.557 RESID 265 (K): H 7.796 7.796 7.664 0.132 RESID 266 (I): N 117.163 117.163 117.318 -0.155 RESID 266 (I): HA 3.583 3.583 3.730 -0.147 RESID 266 (I): C 177.318 177.318 177.444 -0.126 RESID 266 (I): CA 65.301 65.301 64.697 0.604 RESID 266 (I): CB 36.677 36.677 37.961 -1.284 RESID 266 (I): H 8.130 8.130 7.664 0.466 RESID 267 (M): N 118.117 118.117 114.128 3.989 RESID 267 (M): HA 4.017 4.017 4.339 -0.322 RESID 267 (M): C 178.209 178.209 177.006 1.203 RESID 267 (M): CA 59.376 59.376 57.455 1.921 RESID 267 (M): CB 31.688 31.688 33.264 -1.576 RESID 267 (M): H 8.254 8.254 7.635 0.619 RESID 268 (I): N 119.181 119.181 118.009 1.172 RESID 268 (I): HA 3.564 3.564 3.905 -0.341 RESID 268 (I): C 177.990 177.990 177.785 0.205 RESID 268 (I): CA 66.043 66.043 63.885 2.158 RESID 268 (I): CB 37.361 37.361 38.684 -1.323 RESID 268 (I): H 8.283 8.283 7.356 0.927 RESID 269 (I): N 120.276 120.276 120.291 -0.015 RESID 269 (I): HA 3.547 3.547 3.827 -0.280 RESID 269 (I): C 177.703 177.703 178.125 -0.422 RESID 269 (I): CA 66.263 66.263 63.769 2.494 RESID 269 (I): CB 37.391 37.391 36.326 1.065 RESID 269 (I): H 8.194 8.194 8.518 -0.324 RESID 270 (I): N 118.447 118.447 120.086 -1.639 RESID 270 (I): HA 3.518 3.518 3.747 -0.229 RESID 270 (I): C 177.667 177.667 178.251 -0.584 RESID 270 (I): CA 66.082 66.082 64.581 1.501 RESID 270 (I): CB 37.342 37.342 37.175 0.167 RESID 270 (I): H 8.563 8.563 7.939 0.624 RESID 271 (C): N 116.817 116.817 118.391 -1.574 RESID 271 (C): HA 3.974 3.974 4.325 -0.351 RESID 271 (C): C 176.414 176.414 176.946 -0.532 RESID 271 (C): CA 64.957 64.957 61.573 3.384 RESID 271 (C): CB 26.969 26.969 26.828 0.141 RESID 271 (C): H 8.247 8.247 7.669 0.578 RESID 272 (C): N 116.793 116.793 120.165 -3.372 RESID 272 (C): HA 3.992 3.992 4.077 -0.085 RESID 272 (C): C 176.377 176.377 177.434 -1.057 RESID 272 (C): CA 64.853 64.853 64.256 0.597 RESID 272 (C): CB 26.896 26.896 26.674 0.222 RESID 272 (C): H 8.268 8.268 8.032 0.236 RESID 273 (V): N 119.529 119.529 119.406 0.123 RESID 273 (V): HA 3.508 3.508 3.817 -0.309 RESID 273 (V): C 177.196 177.196 177.610 -0.414 RESID 273 (V): CA 66.849 66.849 66.588 0.261 RESID 273 (V): CB 31.230 31.230 31.636 -0.406 RESID 273 (V): H 8.281 8.281 8.317 -0.036 RESID 274 (I): N 118.463 118.463 119.345 -0.882 RESID 274 (I): HA 3.539 3.539 3.837 -0.298 RESID 274 (I): C 177.642 177.642 177.827 -0.185 RESID 274 (I): CA 65.645 65.645 63.818 1.827 RESID 274 (I): CB 36.918 36.918 37.632 -0.714 RESID 274 (I): H 8.187 8.187 8.012 0.175 RESID 275 (L): N 118.477 118.477 120.497 -2.020 RESID 275 (L): HA 3.965 3.965 3.859 0.106 RESID 275 (L): C 178.758 178.758 179.161 -0.403 RESID 275 (L): CA 58.358 58.358 58.717 -0.359 RESID 275 (L): CB 41.568 41.568 41.304 0.264 RESID 275 (L): H 8.348 8.348 8.757 -0.409 RESID 276 (G): N 106.439 106.439 104.988 1.451 RESID 276 (G): C 174.680 174.680 176.331 -1.651 RESID 276 (G): CA 47.573 47.573 46.930 0.643 RESID 276 (G): H 8.625 8.625 7.808 0.817 RESID 277 (I): N 121.388 121.388 122.591 -1.203 RESID 277 (I): HA 3.635 3.635 4.007 -0.372 RESID 277 (I): C 178.896 178.896 177.736 1.160 RESID 277 (I): CA 65.852 65.852 62.971 2.881 RESID 277 (I): CB 37.514 37.514 37.718 -0.203 RESID 277 (I): H 8.432 8.432 8.074 0.358 RESID 278 (I): N 122.150 122.150 121.742 0.408 RESID 278 (I): HA 3.583 3.583 3.722 -0.139 RESID 278 (I): C 179.111 179.111 178.829 0.282 RESID 278 (I): CA 66.047 66.047 64.945 1.102 RESID 278 (I): CB 37.667 37.667 36.528 1.139 RESID 278 (I): H 8.409 8.409 8.346 0.063 RESID 279 (I): N 121.749 121.749 119.856 1.893 RESID 279 (I): HA 3.571 3.571 3.666 -0.095 RESID 279 (I): C 177.834 177.834 178.167 -0.333 RESID 279 (I): CA 66.021 66.021 64.722 1.299 RESID 279 (I): CB 37.514 37.514 37.029 0.485 RESID 279 (I): H 8.880 8.880 7.492 1.388 RESID 280 (A): N 121.381 121.381 119.988 1.393 RESID 280 (A): HA 3.922 3.922 4.060 -0.138 RESID 280 (A): C 179.122 179.122 178.969 0.153 RESID 280 (A): CA 55.524 55.524 54.949 0.575 RESID 280 (A): CB 18.533 18.533 18.094 0.439 RESID 280 (A): H 8.828 8.828 7.892 0.936 RESID 281 (S): N 110.877 110.877 114.636 -3.759 RESID 281 (S): HA 4.189 4.189 4.238 -0.049 RESID 281 (S): C 175.311 175.311 177.081 -1.770 RESID 281 (S): CA 61.913 61.913 61.771 0.142 RESID 281 (S): CB 63.680 63.680 63.267 0.414 RESID 281 (S): H 8.223 8.223 7.889 0.334 RESID 282 (T): N 114.883 114.883 116.611 -1.728 RESID 282 (T): HA 4.222 4.222 3.911 0.311 RESID 282 (T): C 176.463 176.463 176.823 -0.360 RESID 282 (T): CA 64.916 64.916 65.483 -0.567 RESID 282 (T): CB 69.227 69.227 68.611 0.616 RESID 282 (T): H 7.854 7.854 7.911 -0.057 RESID 283 (I): N 119.990 119.990 118.729 1.261 RESID 283 (I): HA 4.060 4.060 4.087 -0.027 RESID 283 (I): C 176.934 176.934 177.259 -0.325 RESID 283 (I): CA 63.229 63.229 61.820 1.409 RESID 283 (I): CB 37.993 37.993 37.729 0.264 RESID 283 (I): H 8.222 8.222 7.756 0.466 RESID 284 (G): N 106.405 106.405 108.772 -2.367 RESID 284 (G): C 174.100 174.100 175.558 -1.458 RESID 284 (G): CA 46.073 46.073 45.166 0.907 RESID 284 (G): H 8.116 8.116 8.208 -0.092 RESID 285 (G): N 106.212 106.212 109.450 -3.238 RESID 285 (G): C 175.550 175.550 175.505 0.045 RESID 285 (G): CA 46.052 46.052 44.994 1.058 RESID 285 (G): H 7.845 7.845 7.963 -0.118 RESID 286 (I): N 117.370 117.370 118.954 -1.584 RESID 286 (I): HA 3.849 3.849 4.000 -0.151 RESID 286 (I): C 175.376 175.376 176.868 -1.492 RESID 286 (I): CA 63.071 63.071 62.789 0.282 RESID 286 (I): CB 38.006 38.006 38.074 -0.068 RESID 286 (I): H 7.720 7.720 7.852 -0.132 RESID 287 (F): N 117.041 117.041 118.777 -1.736 RESID 287 (F): HA 4.708 4.708 4.508 0.200 RESID 287 (F): C 175.096 175.096 176.617 -1.521 RESID 287 (F): CA 57.297 57.297 58.633 -1.336 RESID 287 (F): CB 39.358 39.358 38.742 0.616 RESID 287 (F): H 8.079 8.079 8.457 -0.378 N HA C CA CB H RESID 182 (H): ----- 0.481 0.738 -0.060 -0.540 ----- RESID 183 (M): 2.364 0.179 0.768 -0.359 -0.011 0.101 RESID 184 (D): -0.721 -0.108 0.844 0.131 0.078 -0.092 RESID 185 (S): 0.027 0.245 1.415 0.170 0.595 -0.267 RESID 186 (S): -0.295 0.001 0.255 -0.007 0.104 -0.041 RESID 187 (I): -4.052 -0.009 1.352 1.476 1.747 0.401 RESID 188 (S): 3.066 0.343 -0.130 0.078 1.188 -0.083 RESID 189 (K): 1.499 0.220 0.012 -0.838 0.022 -0.226 RESID 190 (Q): 2.730 -0.009 -0.344 -0.559 0.294 -0.331 RESID 191 (A): 0.329 -0.071 -0.472 -0.292 0.708 0.274 RESID 192 (L): 0.048 0.099 0.195 0.232 0.306 0.144 RESID 193 (S): -2.125 0.257 -0.121 -1.782 0.561 0.118 RESID 194 (E): 0.521 0.178 -1.363 -1.162 -0.096 0.333 RESID 195 (I): -1.928 0.250 -0.409 -1.699 -0.158 0.646 RESID 196 (E): 1.155 0.171 -0.794 -0.734 -0.359 -0.504 RESID 197 (T): -1.073 0.127 -0.953 -1.915 0.917 -0.237 RESID 198 (R): 0.408 0.421 -2.180 -3.098 -0.277 0.342 RESID 199 (H): 1.576 -0.073 -1.150 0.212 -1.601 0.216 RESID 200 (S): -0.454 -0.134 -0.057 0.826 -0.061 0.222 RESID 201 (E): -0.469 0.108 -0.510 -1.026 -1.011 0.983 RESID 202 (I): 1.053 0.053 -0.928 -0.712 0.086 0.478 RESID 203 (I): -1.263 0.121 -0.439 -0.875 0.432 -0.013 RESID 204 (K): -1.002 0.209 0.331 -0.996 -0.064 -0.314 RESID 205 (L): 1.794 0.311 -0.771 -0.423 0.013 0.032 RESID 206 (E): -0.125 -0.046 -1.207 0.255 -0.745 0.046 RESID 207 (N): -0.837 0.016 -0.441 -0.041 -0.101 -0.108 RESID 208 (S): 1.272 0.050 -0.735 0.238 0.404 -0.130 RESID 209 (I): -1.019 0.038 -0.468 -0.461 -0.734 0.334 RESID 210 (R): 2.714 -0.192 -0.290 0.494 -0.525 0.404 RESID 211 (E): -3.077 -0.020 0.523 -0.432 -1.063 0.010 RESID 212 (L): 0.534 0.209 -1.142 -1.013 0.205 -0.090 RESID 213 (H): -0.322 -0.019 -1.044 0.243 -0.920 0.606 RESID 214 (D): 0.248 0.198 -0.529 0.861 -1.347 0.909 RESID 215 (M): 0.145 0.165 0.024 0.736 0.726 -0.262 RESID 216 (F): -1.732 0.194 -0.482 -0.745 0.065 -0.056 RESID 217 (M): 1.996 0.077 0.745 -0.766 -1.444 -0.201 RESID 218 (D): -1.979 0.075 -0.250 -0.906 -1.260 -0.089 RESID 219 (M): 1.436 0.018 -0.504 -0.318 0.595 -0.351 RESID 220 (A): -1.048 -0.069 -0.342 0.469 0.086 0.714 RESID 221 (M): -2.759 0.115 0.240 -1.238 -0.057 -0.044 RESID 222 (L): 2.031 0.099 -0.383 -0.244 1.264 -0.035 RESID 223 (V): -1.371 0.243 -1.119 -1.677 0.855 -0.036 RESID 224 (E): -0.842 -0.053 -1.807 -0.931 -0.766 0.426 RESID 225 (S): -2.534 0.163 -1.282 -1.994 0.606 0.064 RESID 226 (Q): -0.943 0.194 -1.000 -1.020 0.069 -0.013 RESID 227 (G): 0.218 ----- -0.532 0.449 ----- -0.441 RESID 228 (E): -0.054 0.249 -0.464 -0.030 -0.443 0.785 RESID 229 (M): -0.208 -0.080 -0.004 0.721 -0.440 0.397 RESID 230 (I): -1.367 0.135 -0.262 -0.278 -1.188 -0.020 RESID 231 (D): 0.589 -0.025 -0.766 -0.331 0.088 0.251 RESID 232 (R): -1.110 0.124 0.348 -0.502 0.293 -0.052 RESID 233 (I): 2.606 -0.073 0.152 1.654 -0.791 0.829 RESID 234 (E): -0.406 -0.178 -1.273 0.553 -1.032 0.402 RESID 235 (Y): -0.854 0.081 -0.418 -0.596 0.619 0.400 RESID 236 (N): 0.375 0.085 0.095 0.351 1.093 0.419 RESID 237 (V): -0.296 0.038 -0.247 -0.328 0.314 -0.125 RESID 238 (E): 0.376 -0.058 -0.063 0.011 -0.444 0.441 RESID 239 (H): -2.540 0.065 -0.044 -1.145 -1.147 0.278 RESID 240 (A): 2.376 0.220 -0.963 0.751 0.447 0.268 RESID 241 (V): -0.800 -0.158 -0.161 0.360 -0.429 0.406 RESID 242 (D): -2.589 -0.030 -0.513 0.202 0.290 -0.007 RESID 243 (Y): -0.989 -0.107 1.759 0.931 0.384 -0.494 RESID 244 (V): 1.091 0.149 -0.633 1.930 -0.742 1.217 RESID 245 (E): -2.586 0.067 0.016 -0.141 -0.882 0.504 RESID 246 (R): 0.954 0.016 -0.097 0.529 0.702 0.279 RESID 247 (A): 1.924 -0.133 0.205 0.613 -0.428 -0.159 RESID 248 (V): ----- 0.517 -2.167 -3.084 0.704 -0.305 RESID 249 (S): 0.752 0.406 -0.601 -2.200 0.962 -0.566 RESID 250 (D): 4.055 -0.187 -0.234 -1.328 -0.122 0.012 RESID 251 (T): -1.079 0.032 -0.551 -1.524 -0.152 0.135 RESID 252 (K): 1.952 0.168 -0.168 -1.143 -0.136 0.419 RESID 253 (K): 2.608 0.170 0.816 -0.201 1.003 0.003 RESID 254 (A): 4.085 0.342 2.275 0.564 0.668 0.262 RESID 255 (V): 0.950 0.167 1.186 -0.740 1.822 -0.347 RESID 256 (K): 1.131 -0.269 0.495 0.049 -1.567 -0.098 RESID 257 (Y): 0.382 0.117 2.410 -0.488 -0.313 -0.106 RESID 258 (Q): 1.224 0.212 2.642 0.530 0.757 0.156 RESID 259 (S): 1.517 -0.016 1.025 1.061 -0.397 0.270 RESID 260 (K): 1.570 0.162 -0.274 -1.181 -0.381 -0.091 RESID 261 (A): 1.250 0.130 -0.687 -0.072 0.724 -0.173 RESID 262 (R): 0.746 0.075 -0.986 -0.760 -0.861 -0.556 RESID 263 (R): -0.032 -0.272 -1.013 1.130 -0.730 0.297 RESID 264 (K): -1.317 -0.147 -1.038 1.129 -0.028 -0.263 RESID 265 (K): -2.628 -0.133 -0.663 0.854 0.557 0.132 RESID 266 (I): -0.155 -0.147 -0.126 0.604 -1.284 0.466 RESID 267 (M): 3.989 -0.322 1.203 1.921 -1.576 0.619 RESID 268 (I): 1.172 -0.341 0.205 2.158 -1.323 0.927 RESID 269 (I): -0.015 -0.280 -0.422 2.494 1.065 -0.324 RESID 270 (I): -1.639 -0.229 -0.584 1.501 0.167 0.624 RESID 271 (C): -1.574 -0.351 -0.532 3.384 0.141 0.578 RESID 272 (C): -3.372 -0.085 -1.057 0.597 0.222 0.236 RESID 273 (V): 0.123 -0.309 -0.414 0.261 -0.406 -0.036 RESID 274 (I): -0.882 -0.298 -0.185 1.827 -0.714 0.175 RESID 275 (L): -2.020 0.106 -0.403 -0.359 0.264 -0.409 RESID 276 (G): 1.451 ----- -1.651 0.643 ----- 0.817 RESID 277 (I): -1.203 -0.372 1.160 2.881 -0.203 0.358 RESID 278 (I): 0.408 -0.139 0.282 1.102 1.139 0.063 RESID 279 (I): 1.893 -0.095 -0.333 1.299 0.485 1.388 RESID 280 (A): 1.393 -0.138 0.153 0.575 0.439 0.936 RESID 281 (S): -3.759 -0.049 -1.770 0.142 0.414 0.334 RESID 282 (T): -1.728 0.311 -0.360 -0.567 0.616 -0.057 RESID 283 (I): 1.261 -0.027 -0.325 1.409 0.264 0.466 RESID 284 (G): -2.367 ----- -1.458 0.907 ----- -0.092 RESID 285 (G): -3.238 ----- 0.045 1.058 ----- -0.118 RESID 286 (I): -1.584 -0.151 -1.492 0.282 -0.068 -0.132 RESID 287 (F): -1.736 0.200 -1.521 -1.336 0.616 -0.378 DATA CS_STAT_INFO N RMS: 1.745 ppm Count: 104 Average Difference: 0.045 +/- 1.753 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 111 Average Difference: -0.042 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 106 Average Difference: 0.256 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 107 Average Difference: 0.017 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 0.738 ppm Count: 103 Average Difference: 0.018 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 105 Average Difference: -0.147 +/- 0.392 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.279 0.203 RESID 181 (S): CA 58.334 58.334 58.638 -0.304 RESID 181 (S): CB 63.984 63.984 63.980 0.004 RESID 182 (H): HA 4.692 4.692 4.649 0.043 RESID 182 (H): C 174.586 174.586 174.636 -0.050 RESID 182 (H): CA 55.925 55.925 56.131 -0.206 RESID 182 (H): CB 29.405 29.405 30.176 -0.771 RESID 183 (M): N 121.088 121.088 122.583 -1.495 RESID 183 (M): HA 4.445 4.445 4.451 -0.006 RESID 183 (M): C 175.545 175.545 174.675 0.870 RESID 183 (M): CA 55.680 55.680 54.614 1.066 RESID 183 (M): CB 32.971 32.971 34.166 -1.195 RESID 183 (M): H 8.407 8.407 8.055 0.352 RESID 184 (D): N 121.533 121.533 120.468 1.065 RESID 184 (D): HA 4.610 4.610 4.405 0.205 RESID 184 (D): C 176.262 176.262 176.001 0.261 RESID 184 (D): CA 54.388 54.388 55.549 -1.161 RESID 184 (D): CB 41.339 41.339 41.091 0.248 RESID 184 (D): H 8.274 8.274 8.487 -0.213 RESID 185 (S): N 115.983 115.983 114.807 1.176 RESID 185 (S): HA 4.457 4.457 4.098 0.359 RESID 185 (S): C 174.746 174.746 174.672 0.074 RESID 185 (S): CA 58.809 58.809 59.172 -0.363 RESID 185 (S): CB 63.859 63.859 62.531 1.328 RESID 185 (S): H 8.207 8.207 8.335 -0.128 RESID 186 (S): N 118.113 118.113 118.571 -0.458 RESID 186 (S): HA 4.454 4.454 4.347 0.107 RESID 186 (S): C 175.037 175.037 174.390 0.647 RESID 186 (S): CA 59.085 59.085 58.519 0.566 RESID 186 (S): CB 63.729 63.729 61.742 1.987 RESID 186 (S): H 8.412 8.412 8.607 -0.195 RESID 187 (I): N 122.109 122.109 117.595 4.514 RESID 187 (I): HA 4.100 4.100 4.422 -0.322 RESID 187 (I): C 176.356 176.356 174.489 1.867 RESID 187 (I): CA 62.299 62.299 61.161 1.138 RESID 187 (I): CB 38.038 38.038 38.813 -0.775 RESID 187 (I): H 8.251 8.251 7.756 0.495 RESID 188 (S): N 117.464 117.464 112.887 4.577 RESID 188 (S): HA 4.284 4.284 4.285 -0.001 RESID 188 (S): C 175.196 175.196 175.131 0.065 RESID 188 (S): CA 59.718 59.718 59.797 -0.079 RESID 188 (S): CB 63.585 63.585 61.980 1.605 RESID 188 (S): H 8.121 8.121 8.265 -0.144 RESID 189 (K): N 122.035 122.035 121.514 0.521 RESID 189 (K): HA 4.105 4.105 4.068 0.037 RESID 189 (K): C 178.453 178.453 178.470 -0.017 RESID 189 (K): CA 58.526 58.526 59.381 -0.855 RESID 189 (K): CB 32.401 32.401 32.242 0.160 RESID 189 (K): H 8.185 8.185 8.298 -0.113 RESID 190 (Q): N 119.706 119.706 117.604 2.102 RESID 190 (Q): HA 4.156 4.156 4.154 0.002 RESID 190 (Q): C 177.554 177.554 177.947 -0.393 RESID 190 (Q): CA 58.010 58.010 58.305 -0.295 RESID 190 (Q): CB 28.827 28.827 28.520 0.307 RESID 190 (Q): H 8.166 8.166 8.601 -0.435 RESID 191 (A): N 122.733 122.733 122.691 0.042 RESID 191 (A): HA 4.142 4.142 4.249 -0.107 RESID 191 (A): C 178.843 178.843 179.380 -0.537 RESID 191 (A): CA 54.410 54.410 54.645 -0.235 RESID 191 (A): CB 18.632 18.632 18.250 0.382 RESID 191 (A): H 8.245 8.245 7.912 0.333 RESID 192 (L): N 117.872 117.872 118.669 -0.797 RESID 192 (L): HA 4.134 4.134 4.014 0.120 RESID 192 (L): C 178.558 178.558 178.837 -0.279 RESID 192 (L): CA 57.246 57.246 56.892 0.354 RESID 192 (L): CB 41.748 41.748 41.308 0.440 RESID 192 (L): H 8.054 8.054 8.586 -0.532 RESID 193 (S): N 114.424 114.424 116.075 -1.651 RESID 193 (S): HA 4.299 4.299 4.066 0.233 RESID 193 (S): C 176.327 176.327 176.649 -0.322 RESID 193 (S): CA 60.659 60.659 62.341 -1.682 RESID 193 (S): CB 63.268 63.268 62.588 0.680 RESID 193 (S): H 8.057 8.057 8.089 -0.032 RESID 194 (E): N 121.340 121.340 121.204 0.136 RESID 194 (E): HA 4.230 4.230 4.078 0.152 RESID 194 (E): C 178.155 178.155 179.451 -1.296 RESID 194 (E): CA 58.121 58.121 59.246 -1.125 RESID 194 (E): CB 29.206 29.206 29.289 -0.083 RESID 194 (E): H 8.039 8.039 7.707 0.332 RESID 195 (I): N 119.134 119.134 120.565 -1.431 RESID 195 (I): HA 3.832 3.832 3.724 0.108 RESID 195 (I): C 177.279 177.279 178.085 -0.806 RESID 195 (I): CA 63.991 63.991 65.632 -1.641 RESID 195 (I): CB 37.968 37.968 38.264 -0.296 RESID 195 (I): H 7.918 7.918 7.146 0.772 RESID 196 (E): N 119.823 119.823 118.558 1.265 RESID 196 (E): HA 4.111 4.111 4.066 0.045 RESID 196 (E): C 178.239 178.239 178.964 -0.725 RESID 196 (E): CA 58.518 58.518 59.371 -0.853 RESID 196 (E): CB 29.353 29.353 29.491 -0.138 RESID 196 (E): H 8.159 8.159 8.850 -0.691 RESID 197 (T): N 112.638 112.638 114.777 -2.139 RESID 197 (T): HA 4.193 4.193 4.060 0.133 RESID 197 (T): C 175.843 175.843 176.694 -0.851 RESID 197 (T): CA 64.214 64.214 65.876 -1.662 RESID 197 (T): CB 69.353 69.353 68.156 1.197 RESID 197 (T): H 7.976 7.976 8.212 -0.236 RESID 198 (R): N 120.624 120.624 121.106 -0.482 RESID 198 (R): HA 4.492 4.492 4.086 0.406 RESID 198 (R): C 176.678 176.678 178.644 -1.966 RESID 198 (R): CA 56.393 56.393 59.359 -2.966 RESID 198 (R): CB 29.911 29.911 30.037 -0.126 RESID 198 (R): H 7.891 7.891 7.440 0.451 RESID 199 (H): N 118.587 118.587 117.123 1.464 RESID 199 (H): HA 4.540 4.540 4.646 -0.106 RESID 199 (H): C 175.801 175.801 177.036 -1.235 RESID 199 (H): CA 57.741 57.741 58.609 -0.868 RESID 199 (H): CB 28.876 28.876 30.785 -1.909 RESID 199 (H): H 8.004 8.004 7.676 0.328 RESID 200 (S): N 115.289 115.289 116.235 -0.946 RESID 200 (S): HA 4.170 4.170 4.277 -0.107 RESID 200 (S): C 176.444 176.444 176.425 0.019 RESID 200 (S): CA 61.444 61.444 61.571 -0.127 RESID 200 (S): CB 62.952 62.952 62.780 0.172 RESID 200 (S): H 8.501 8.501 8.314 0.187 RESID 201 (E): N 122.331 122.331 122.427 -0.096 RESID 201 (E): HA 4.174 4.174 3.980 0.194 RESID 201 (E): C 178.089 178.089 178.926 -0.837 RESID 201 (E): CA 58.783 58.783 59.746 -0.963 RESID 201 (E): CB 28.655 28.655 29.404 -0.749 RESID 201 (E): H 8.724 8.724 7.731 0.993 RESID 202 (I): N 119.106 119.106 119.328 -0.222 RESID 202 (I): HA 3.789 3.789 3.714 0.075 RESID 202 (I): C 177.324 177.324 178.049 -0.725 RESID 202 (I): CA 64.184 64.184 65.102 -0.918 RESID 202 (I): CB 37.524 37.524 37.906 -0.382 RESID 202 (I): H 7.975 7.975 7.833 0.142 RESID 203 (I): N 119.885 119.885 120.789 -0.904 RESID 203 (I): HA 3.836 3.836 3.648 0.188 RESID 203 (I): C 178.007 178.007 178.467 -0.460 RESID 203 (I): CA 63.751 63.751 64.811 -1.060 RESID 203 (I): CB 37.353 37.353 36.724 0.629 RESID 203 (I): H 7.705 7.705 7.506 0.199 RESID 204 (K): N 119.918 119.918 119.962 -0.044 RESID 204 (K): HA 4.160 4.160 3.986 0.174 RESID 204 (K): C 179.452 179.452 179.690 -0.238 RESID 204 (K): CA 59.072 59.072 60.071 -0.999 RESID 204 (K): CB 32.297 32.297 32.437 -0.140 RESID 204 (K): H 7.602 7.602 8.314 -0.712 RESID 205 (L): N 120.968 120.968 120.075 0.893 RESID 205 (L): HA 4.143 4.143 3.870 0.273 RESID 205 (L): C 178.426 178.426 178.781 -0.355 RESID 205 (L): CA 57.684 57.684 58.357 -0.673 RESID 205 (L): CB 41.765 41.765 41.873 -0.108 RESID 205 (L): H 8.002 8.002 7.901 0.101 RESID 206 (E): N 118.707 118.707 119.274 -0.567 RESID 206 (E): HA 3.822 3.822 3.862 -0.040 RESID 206 (E): C 178.165 178.165 179.229 -1.064 RESID 206 (E): CA 60.003 60.003 59.906 0.097 RESID 206 (E): CB 28.634 28.634 29.372 -0.738 RESID 206 (E): H 8.499 8.499 8.611 -0.112 RESID 207 (N): N 116.838 116.838 118.041 -1.203 RESID 207 (N): HA 4.505 4.505 4.505 -0.000 RESID 207 (N): C 177.590 177.590 178.136 -0.546 RESID 207 (N): CA 55.969 55.969 55.845 0.124 RESID 207 (N): CB 38.386 38.386 37.839 0.547 RESID 207 (N): H 8.361 8.361 8.655 -0.294 RESID 208 (S): N 116.901 116.901 117.054 -0.153 RESID 208 (S): HA 4.383 4.383 4.406 -0.023 RESID 208 (S): C 175.599 175.599 176.640 -1.041 RESID 208 (S): CA 62.212 62.212 61.811 0.401 RESID 208 (S): CB 63.469 63.469 62.946 0.523 RESID 208 (S): H 8.095 8.095 7.942 0.153 RESID 209 (I): N 120.945 120.945 122.898 -1.953 RESID 209 (I): HA 3.782 3.782 3.603 0.179 RESID 209 (I): C 177.524 177.524 177.971 -0.447 RESID 209 (I): CA 64.398 64.398 65.597 -1.199 RESID 209 (I): CB 37.161 37.161 37.742 -0.581 RESID 209 (I): H 8.060 8.060 8.254 -0.194 RESID 210 (R): N 120.846 120.846 117.590 3.256 RESID 210 (R): HA 3.996 3.996 4.180 -0.184 RESID 210 (R): C 178.482 178.482 179.050 -0.568 RESID 210 (R): CA 59.779 59.779 58.905 0.874 RESID 210 (R): CB 29.646 29.646 29.659 -0.013 RESID 210 (R): H 8.074 8.074 8.145 -0.071 RESID 211 (E): N 118.024 118.024 121.062 -3.038 RESID 211 (E): HA 4.189 4.189 4.181 0.008 RESID 211 (E): C 179.010 179.010 178.598 0.412 RESID 211 (E): CA 58.833 58.833 59.408 -0.575 RESID 211 (E): CB 28.961 28.961 29.839 -0.878 RESID 211 (E): H 8.035 8.035 7.885 0.150 RESID 212 (L): N 119.851 119.851 120.466 -0.615 RESID 212 (L): HA 4.195 4.195 3.971 0.224 RESID 212 (L): C 177.894 177.894 179.278 -1.384 RESID 212 (L): CA 57.187 57.187 58.428 -1.241 RESID 212 (L): CB 41.907 41.907 41.190 0.717 RESID 212 (L): H 8.082 8.082 8.490 -0.408 RESID 213 (H): N 117.539 117.539 117.664 -0.125 RESID 213 (H): HA 4.072 4.072 4.160 -0.088 RESID 213 (H): C 176.235 176.235 178.045 -1.810 RESID 213 (H): CA 60.076 60.076 59.755 0.321 RESID 213 (H): CB 28.658 28.658 29.322 -0.664 RESID 213 (H): H 8.393 8.393 7.845 0.548 RESID 214 (D): N 119.438 119.438 119.569 -0.131 RESID 214 (D): HA 4.318 4.318 4.478 -0.160 RESID 214 (D): C 177.999 177.999 178.734 -0.735 RESID 214 (D): CA 57.348 57.348 56.511 0.837 RESID 214 (D): CB 39.758 39.758 40.758 -1.000 RESID 214 (D): H 8.506 8.506 7.663 0.843 RESID 215 (M): N 119.774 119.774 120.844 -1.070 RESID 215 (M): HA 4.229 4.229 3.939 0.290 RESID 215 (M): C 178.255 178.255 177.645 0.610 RESID 215 (M): CA 58.675 58.675 59.348 -0.673 RESID 215 (M): CB 32.770 32.770 32.358 0.412 RESID 215 (M): H 8.097 8.097 8.546 -0.449 RESID 216 (F): N 118.344 118.344 119.580 -1.236 RESID 216 (F): HA 4.246 4.246 4.018 0.228 RESID 216 (F): C 177.330 177.330 177.305 0.025 RESID 216 (F): CA 61.052 61.052 62.014 -0.962 RESID 216 (F): CB 38.761 38.761 38.946 -0.185 RESID 216 (F): H 8.257 8.257 8.449 -0.192 RESID 217 (M): N 117.467 117.467 114.580 2.887 RESID 217 (M): HA 4.229 4.229 4.289 -0.060 RESID 217 (M): C 178.469 178.469 177.321 1.148 RESID 217 (M): CA 57.564 57.564 57.824 -0.260 RESID 217 (M): CB 30.952 30.952 31.971 -1.019 RESID 217 (M): H 8.094 8.094 8.379 -0.285 RESID 218 (D): N 119.458 119.458 121.222 -1.764 RESID 218 (D): HA 4.508 4.508 4.504 0.004 RESID 218 (D): C 178.501 178.501 178.923 -0.422 RESID 218 (D): CA 56.393 56.393 56.905 -0.512 RESID 218 (D): CB 40.027 40.027 41.243 -1.216 RESID 218 (D): H 8.007 8.007 8.042 -0.035 RESID 219 (M): N 119.113 119.113 119.272 -0.159 RESID 219 (M): HA 4.185 4.185 4.100 0.085 RESID 219 (M): C 177.469 177.469 177.638 -0.169 RESID 219 (M): CA 57.982 57.982 58.430 -0.448 RESID 219 (M): CB 32.437 32.437 32.539 -0.102 RESID 219 (M): H 8.013 8.013 8.526 -0.513 RESID 220 (A): N 121.361 121.361 121.849 -0.488 RESID 220 (A): HA 3.911 3.911 3.983 -0.072 RESID 220 (A): C 179.099 179.099 179.327 -0.228 RESID 220 (A): CA 55.165 55.165 54.725 0.440 RESID 220 (A): CB 18.042 18.042 17.971 0.071 RESID 220 (A): H 8.349 8.349 7.644 0.705 RESID 221 (M): N 114.957 114.957 118.512 -3.555 RESID 221 (M): HA 4.245 4.245 4.072 0.173 RESID 221 (M): C 178.381 178.381 178.186 0.195 RESID 221 (M): CA 57.652 57.652 59.417 -1.766 RESID 221 (M): CB 32.256 32.256 32.693 -0.437 RESID 221 (M): H 7.872 7.872 7.985 -0.113 RESID 222 (L): N 120.635 120.635 118.144 2.491 RESID 222 (L): HA 4.198 4.198 4.017 0.181 RESID 222 (L): C 178.808 178.808 179.170 -0.362 RESID 222 (L): CA 57.339 57.339 56.873 0.466 RESID 222 (L): CB 42.080 42.080 41.002 1.078 RESID 222 (L): H 7.777 7.777 7.792 -0.015 RESID 223 (V): N 116.988 116.988 118.231 -1.243 RESID 223 (V): HA 3.782 3.782 3.515 0.267 RESID 223 (V): C 177.088 177.088 178.134 -1.046 RESID 223 (V): CA 64.764 64.764 66.934 -2.171 RESID 223 (V): CB 31.934 31.934 31.646 0.288 RESID 223 (V): H 7.858 7.858 7.903 -0.045 RESID 224 (E): N 118.582 118.582 118.554 0.028 RESID 224 (E): HA 4.133 4.133 4.176 -0.043 RESID 224 (E): C 177.274 177.274 178.700 -1.426 RESID 224 (E): CA 57.739 57.739 58.696 -0.957 RESID 224 (E): CB 28.961 28.961 29.635 -0.674 RESID 224 (E): H 8.081 8.081 7.624 0.457 RESID 225 (S): N 113.004 113.004 115.594 -2.590 RESID 225 (S): HA 4.498 4.498 4.336 0.162 RESID 225 (S): C 174.990 174.990 176.556 -1.566 RESID 225 (S): CA 59.224 59.224 60.882 -1.658 RESID 225 (S): CB 63.845 63.845 63.641 0.204 RESID 225 (S): H 7.871 7.871 7.860 0.011 RESID 226 (Q): N 121.028 121.028 122.419 -1.391 RESID 226 (Q): HA 4.487 4.487 4.295 0.192 RESID 226 (Q): C 176.567 176.567 177.321 -0.754 RESID 226 (Q): CA 55.489 55.489 56.124 -0.635 RESID 226 (Q): CB 28.198 28.198 28.038 0.161 RESID 226 (Q): H 8.023 8.023 7.991 0.032 RESID 227 (G): N 108.578 108.578 108.086 0.492 RESID 227 (G): C 175.181 175.181 175.769 -0.588 RESID 227 (G): CA 47.163 47.163 46.567 0.596 RESID 227 (G): H 8.227 8.227 8.644 -0.417 RESID 228 (E): N 120.335 120.335 120.279 0.056 RESID 228 (E): HA 4.240 4.240 4.054 0.186 RESID 228 (E): C 178.110 178.110 177.877 0.233 RESID 228 (E): CA 58.371 58.371 58.311 0.060 RESID 228 (E): CB 29.022 29.022 29.417 -0.395 RESID 228 (E): H 8.439 8.439 7.648 0.791 RESID 229 (M): N 118.999 118.999 118.292 0.707 RESID 229 (M): HA 4.264 4.264 4.347 -0.083 RESID 229 (M): C 177.966 177.966 178.345 -0.379 RESID 229 (M): CA 57.836 57.836 58.316 -0.480 RESID 229 (M): CB 32.542 32.542 33.863 -1.321 RESID 229 (M): H 8.063 8.063 7.477 0.586 RESID 230 (I): N 118.926 118.926 117.385 1.541 RESID 230 (I): HA 3.724 3.724 3.660 0.064 RESID 230 (I): C 177.199 177.199 177.765 -0.566 RESID 230 (I): CA 64.318 64.318 63.703 0.615 RESID 230 (I): CB 36.634 36.634 36.618 0.016 RESID 230 (I): H 8.094 8.094 7.854 0.240 RESID 231 (D): N 120.142 120.142 122.366 -2.224 RESID 231 (D): HA 4.402 4.402 4.251 0.151 RESID 231 (D): C 178.376 178.376 178.434 -0.058 RESID 231 (D): CA 57.251 57.251 57.880 -0.629 RESID 231 (D): CB 40.576 40.576 40.618 -0.042 RESID 231 (D): H 8.017 8.017 7.878 0.139 RESID 232 (R): N 118.772 118.772 119.173 -0.401 RESID 232 (R): HA 4.182 4.182 4.177 0.005 RESID 232 (R): C 179.319 179.319 178.999 0.320 RESID 232 (R): CA 58.325 58.325 58.408 -0.083 RESID 232 (R): CB 29.957 29.957 29.753 0.204 RESID 232 (R): H 7.867 7.867 7.963 -0.096 RESID 233 (I): N 121.049 121.049 119.708 1.341 RESID 233 (I): HA 3.782 3.782 3.786 -0.004 RESID 233 (I): C 177.345 177.345 176.630 0.715 RESID 233 (I): CA 65.316 65.316 63.902 1.414 RESID 233 (I): CB 36.915 36.915 38.140 -1.225 RESID 233 (I): H 8.350 8.350 8.101 0.249 RESID 234 (E): N 119.447 119.447 119.957 -0.510 RESID 234 (E): HA 3.838 3.838 3.953 -0.115 RESID 234 (E): C 177.650 177.650 178.801 -1.151 RESID 234 (E): CA 59.954 59.954 59.636 0.318 RESID 234 (E): CB 28.443 28.443 29.386 -0.943 RESID 234 (E): H 8.631 8.631 8.465 0.166 RESID 235 (Y): N 118.498 118.498 118.332 0.166 RESID 235 (Y): HA 4.268 4.268 4.209 0.059 RESID 235 (Y): C 177.696 177.696 177.832 -0.136 RESID 235 (Y): CA 60.773 60.773 61.277 -0.504 RESID 235 (Y): CB 38.560 38.560 37.850 0.710 RESID 235 (Y): H 8.256 8.256 7.837 0.419 RESID 236 (N): N 117.951 117.951 118.290 -0.339 RESID 236 (N): HA 4.470 4.470 4.503 -0.033 RESID 236 (N): C 177.240 177.240 177.123 0.117 RESID 236 (N): CA 56.520 56.520 56.225 0.295 RESID 236 (N): CB 39.307 39.307 38.365 0.942 RESID 236 (N): H 8.006 8.006 7.528 0.478 RESID 237 (V): N 120.125 120.125 119.673 0.452 RESID 237 (V): HA 3.644 3.644 3.649 -0.005 RESID 237 (V): C 177.249 177.249 177.735 -0.486 RESID 237 (V): CA 66.947 66.947 66.289 0.658 RESID 237 (V): CB 31.552 31.552 31.090 0.462 RESID 237 (V): H 8.610 8.610 8.564 0.046 RESID 238 (E): N 118.970 118.970 119.190 -0.220 RESID 238 (E): HA 3.847 3.847 3.812 0.035 RESID 238 (E): C 178.608 178.608 179.095 -0.487 RESID 238 (E): CA 59.901 59.901 59.722 0.179 RESID 238 (E): CB 28.611 28.611 29.171 -0.560 RESID 238 (E): H 8.418 8.418 7.922 0.496 RESID 239 (H): N 115.486 115.486 118.798 -3.312 RESID 239 (H): HA 4.426 4.426 4.375 0.051 RESID 239 (H): C 176.835 176.835 177.724 -0.889 RESID 239 (H): CA 58.269 58.269 59.395 -1.126 RESID 239 (H): CB 28.448 28.448 29.876 -1.428 RESID 239 (H): H 7.990 7.990 7.420 0.570 RESID 240 (A): N 123.105 123.105 121.108 1.997 RESID 240 (A): HA 4.162 4.162 4.157 0.005 RESID 240 (A): C 178.613 178.613 179.589 -0.976 RESID 240 (A): CA 55.386 55.386 54.901 0.485 RESID 240 (A): CB 18.592 18.592 18.097 0.495 RESID 240 (A): H 8.147 8.147 7.999 0.148 RESID 241 (V): N 117.142 117.142 116.917 0.225 RESID 241 (V): HA 3.505 3.505 3.827 -0.322 RESID 241 (V): C 177.530 177.530 177.627 -0.097 RESID 241 (V): CA 66.823 66.823 66.752 0.070 RESID 241 (V): CB 31.286 31.286 31.918 -0.632 RESID 241 (V): H 8.273 8.273 8.000 0.273 RESID 242 (D): N 118.787 118.787 121.623 -2.836 RESID 242 (D): HA 4.334 4.334 4.418 -0.084 RESID 242 (D): C 178.056 178.056 178.176 -0.120 RESID 242 (D): CA 57.492 57.492 56.926 0.566 RESID 242 (D): CB 40.844 40.844 40.828 0.016 RESID 242 (D): H 7.979 7.979 7.870 0.109 RESID 243 (Y): N 118.780 118.780 120.401 -1.621 RESID 243 (Y): HA 4.053 4.053 4.230 -0.177 RESID 243 (Y): C 178.107 178.107 177.110 0.997 RESID 243 (Y): CA 61.771 61.771 61.274 0.497 RESID 243 (Y): CB 38.716 38.716 38.745 -0.029 RESID 243 (Y): H 7.899 7.899 8.544 -0.645 RESID 244 (V): N 118.576 118.576 117.347 1.229 RESID 244 (V): HA 3.515 3.515 3.745 -0.230 RESID 244 (V): C 177.290 177.290 178.075 -0.785 RESID 244 (V): CA 66.748 66.748 65.874 0.874 RESID 244 (V): CB 31.458 31.458 31.647 -0.189 RESID 244 (V): H 8.168 8.168 7.632 0.536 RESID 245 (E): N 118.259 118.259 119.470 -1.211 RESID 245 (E): HA 3.859 3.859 3.886 -0.027 RESID 245 (E): C 178.882 178.882 178.853 0.029 RESID 245 (E): CA 59.836 59.836 59.743 0.093 RESID 245 (E): CB 28.159 28.159 28.861 -0.702 RESID 245 (E): H 8.660 8.660 7.677 0.983 RESID 246 (R): N 118.067 118.067 119.008 -0.941 RESID 246 (R): HA 4.025 4.025 4.027 -0.002 RESID 246 (R): C 177.943 177.943 177.457 0.486 RESID 246 (R): CA 58.811 58.811 58.784 0.027 RESID 246 (R): CB 30.026 30.026 29.860 0.165 RESID 246 (R): H 7.939 7.939 7.425 0.514 RESID 247 (A): N 121.118 121.118 120.401 0.717 RESID 247 (A): HA 4.130 4.130 4.194 -0.064 RESID 247 (A): C 179.284 179.284 179.812 -0.528 RESID 247 (A): CA 54.422 54.422 54.121 0.301 RESID 247 (A): CB 18.630 18.630 19.474 -0.844 RESID 247 (A): H 7.864 7.864 8.043 -0.179 RESID 248 (V): HA 4.133 4.133 3.469 0.664 RESID 248 (V): C 176.226 176.226 177.674 -1.448 RESID 248 (V): CA 62.809 62.809 66.751 -3.942 RESID 248 (V): CB 32.530 32.530 30.716 1.814 RESID 248 (V): H 7.795 7.795 7.966 -0.171 RESID 249 (S): N 115.834 115.834 114.031 1.803 RESID 249 (S): HA 4.388 4.388 3.982 0.406 RESID 249 (S): C 174.487 174.487 176.689 -2.202 RESID 249 (S): CA 59.228 59.228 61.356 -2.128 RESID 249 (S): CB 63.749 63.749 62.776 0.973 RESID 249 (S): H 7.763 7.763 7.968 -0.205 RESID 250 (D): N 121.506 121.506 120.796 0.710 RESID 250 (D): HA 4.386 4.386 4.496 -0.110 RESID 250 (D): C 177.084 177.084 178.294 -1.210 RESID 250 (D): CA 54.533 54.533 57.262 -2.729 RESID 250 (D): CB 41.098 41.098 40.556 0.541 RESID 250 (D): H 8.323 8.323 8.418 -0.095 RESID 251 (T): N 114.645 114.645 114.079 0.566 RESID 251 (T): HA 4.194 4.194 4.133 0.061 RESID 251 (T): C 175.317 175.317 176.190 -0.873 RESID 251 (T): CA 63.430 63.430 64.281 -0.851 RESID 251 (T): CB 69.285 69.285 68.861 0.424 RESID 251 (T): H 8.037 8.037 7.502 0.535 RESID 252 (K): N 121.703 121.703 120.809 0.894 RESID 252 (K): HA 4.192 4.192 4.109 0.083 RESID 252 (K): C 177.074 177.074 177.564 -0.490 RESID 252 (K): CA 57.401 57.401 58.486 -1.085 RESID 252 (K): CB 32.143 32.143 32.834 -0.691 RESID 252 (K): H 8.234 8.234 8.322 -0.088 RESID 253 (K): N 119.499 119.499 116.950 2.549 RESID 253 (K): HA 4.213 4.213 3.877 0.336 RESID 253 (K): C 176.337 176.337 175.145 1.192 RESID 253 (K): CA 57.015 57.015 57.709 -0.694 RESID 253 (K): CB 32.840 32.840 31.479 1.361 RESID 253 (K): H 7.880 7.880 7.830 0.050 RESID 254 (A): N 123.231 123.231 118.171 5.060 RESID 254 (A): HA 4.285 4.285 4.070 0.215 RESID 254 (A): C 177.856 177.856 175.781 2.075 RESID 254 (A): CA 52.979 52.979 52.462 0.517 RESID 254 (A): CB 19.004 19.004 18.380 0.624 RESID 254 (A): H 8.020 8.020 7.981 0.039 RESID 255 (V): N 117.933 117.933 116.518 1.415 RESID 255 (V): HA 4.008 4.008 4.291 -0.283 RESID 255 (V): C 176.379 176.379 174.894 1.485 RESID 255 (V): CA 62.951 62.951 61.490 1.461 RESID 255 (V): CB 32.572 32.572 32.560 0.012 RESID 255 (V): H 7.882 7.882 7.888 -0.006 RESID 256 (K): N 122.825 122.825 123.513 -0.688 RESID 256 (K): HA 4.188 4.188 4.120 0.068 RESID 256 (K): C 176.537 176.537 175.950 0.587 RESID 256 (K): CA 57.037 57.037 57.948 -0.911 RESID 256 (K): CB 32.665 32.665 32.466 0.199 RESID 256 (K): H 8.109 8.109 8.284 -0.175 RESID 257 (Y): N 119.393 119.393 114.980 4.413 RESID 257 (Y): HA 4.529 4.529 4.469 0.060 RESID 257 (Y): C 175.850 175.850 174.078 1.772 RESID 257 (Y): CA 58.124 58.124 58.252 -0.128 RESID 257 (Y): CB 38.603 38.603 38.587 0.015 RESID 257 (Y): H 7.921 7.921 8.648 -0.727 RESID 258 (Q): N 120.883 120.883 120.732 0.151 RESID 258 (Q): HA 4.276 4.276 3.851 0.425 RESID 258 (Q): C 176.209 176.209 174.504 1.705 RESID 258 (Q): CA 56.411 56.411 57.757 -1.346 RESID 258 (Q): CB 29.223 29.223 27.867 1.356 RESID 258 (Q): H 8.122 8.122 8.322 -0.200 RESID 259 (S): N 116.610 116.610 109.246 7.364 RESID 259 (S): HA 4.401 4.401 4.067 0.334 RESID 259 (S): C 175.485 175.485 175.313 0.172 RESID 259 (S): CA 58.908 58.908 58.822 0.086 RESID 259 (S): CB 63.212 63.212 63.302 -0.090 RESID 259 (S): H 8.243 8.243 8.142 0.101 RESID 260 (K): N 123.792 123.792 122.936 0.856 RESID 260 (K): HA 4.155 4.155 4.127 0.028 RESID 260 (K): C 177.812 177.812 178.327 -0.515 RESID 260 (K): CA 58.295 58.295 58.658 -0.363 RESID 260 (K): CB 31.823 31.823 32.236 -0.413 RESID 260 (K): H 8.459 8.459 8.147 0.312 RESID 261 (A): N 122.222 122.222 120.613 1.609 RESID 261 (A): HA 4.190 4.190 4.029 0.161 RESID 261 (A): C 179.093 179.093 179.831 -0.738 RESID 261 (A): CA 54.348 54.348 54.579 -0.231 RESID 261 (A): CB 18.713 18.713 17.803 0.910 RESID 261 (A): H 8.127 8.127 8.588 -0.461 RESID 262 (R): N 119.361 119.361 117.894 1.467 RESID 262 (R): HA 4.044 4.044 4.014 0.030 RESID 262 (R): C 177.637 177.637 178.692 -1.055 RESID 262 (R): CA 58.982 58.982 59.517 -0.535 RESID 262 (R): CB 29.255 29.255 29.977 -0.722 RESID 262 (R): H 7.981 7.981 7.437 0.544 RESID 263 (R): N 118.635 118.635 118.337 0.298 RESID 263 (R): HA 3.881 3.881 4.193 -0.312 RESID 263 (R): C 177.705 177.705 178.677 -0.972 RESID 263 (R): CA 59.421 59.421 58.256 1.165 RESID 263 (R): CB 29.195 29.195 29.686 -0.491 RESID 263 (R): H 8.134 8.134 7.870 0.264 RESID 264 (K): N 118.667 118.667 119.931 -1.264 RESID 264 (K): HA 3.953 3.953 4.158 -0.205 RESID 264 (K): C 177.731 177.731 178.305 -0.574 RESID 264 (K): CA 59.864 59.864 58.129 1.736 RESID 264 (K): CB 32.175 32.175 32.181 -0.006 RESID 264 (K): H 7.935 7.935 8.094 -0.159 RESID 265 (K): N 117.648 117.648 120.299 -2.651 RESID 265 (K): HA 3.873 3.873 3.973 -0.100 RESID 265 (K): C 178.066 178.066 178.628 -0.562 RESID 265 (K): CA 60.158 60.158 59.969 0.189 RESID 265 (K): CB 32.371 32.371 32.304 0.067 RESID 265 (K): H 7.796 7.796 7.652 0.144 RESID 266 (I): N 117.163 117.163 117.317 -0.154 RESID 266 (I): HA 3.583 3.583 3.755 -0.172 RESID 266 (I): C 177.318 177.318 177.104 0.214 RESID 266 (I): CA 65.301 65.301 64.845 0.456 RESID 266 (I): CB 36.677 36.677 37.978 -1.301 RESID 266 (I): H 8.130 8.130 7.541 0.589 RESID 267 (M): N 118.117 118.117 117.401 0.716 RESID 267 (M): HA 4.017 4.017 4.302 -0.285 RESID 267 (M): C 178.209 178.209 176.966 1.243 RESID 267 (M): CA 59.376 59.376 57.847 1.528 RESID 267 (M): CB 31.688 31.688 32.869 -1.181 RESID 267 (M): H 8.254 8.254 7.396 0.858 RESID 268 (I): N 119.181 119.181 118.447 0.734 RESID 268 (I): HA 3.564 3.564 3.848 -0.284 RESID 268 (I): C 177.990 177.990 177.637 0.353 RESID 268 (I): CA 66.043 66.043 64.207 1.837 RESID 268 (I): CB 37.361 37.361 38.911 -1.550 RESID 268 (I): H 8.283 8.283 7.571 0.712 RESID 269 (I): N 120.276 120.276 120.445 -0.169 RESID 269 (I): HA 3.547 3.547 3.729 -0.182 RESID 269 (I): C 177.703 177.703 177.789 -0.086 RESID 269 (I): CA 66.263 66.263 66.072 0.191 RESID 269 (I): CB 37.391 37.391 37.802 -0.411 RESID 269 (I): H 8.194 8.194 8.555 -0.361 RESID 270 (I): N 118.447 118.447 119.490 -1.043 RESID 270 (I): HA 3.518 3.518 3.729 -0.211 RESID 270 (I): C 177.667 177.667 178.227 -0.560 RESID 270 (I): CA 66.082 66.082 64.444 1.639 RESID 270 (I): CB 37.342 37.342 37.233 0.109 RESID 270 (I): H 8.563 8.563 7.833 0.730 RESID 271 (C): N 116.817 116.817 119.795 -2.978 RESID 271 (C): HA 3.974 3.974 4.267 -0.293 RESID 271 (C): C 176.414 176.414 176.614 -0.200 RESID 271 (C): CA 64.957 64.957 61.871 3.086 RESID 271 (C): CB 26.969 26.969 26.950 0.020 RESID 271 (C): H 8.247 8.247 7.507 0.740 RESID 272 (C): N 116.793 116.793 120.632 -3.839 RESID 272 (C): HA 3.992 3.992 3.993 -0.001 RESID 272 (C): C 176.377 176.377 177.229 -0.852 RESID 272 (C): CA 64.853 64.853 64.399 0.454 RESID 272 (C): CB 26.896 26.896 27.562 -0.666 RESID 272 (C): H 8.268 8.268 8.104 0.164 RESID 273 (V): N 119.529 119.529 119.743 -0.214 RESID 273 (V): HA 3.508 3.508 3.756 -0.248 RESID 273 (V): C 177.196 177.196 177.089 0.107 RESID 273 (V): CA 66.849 66.849 66.557 0.292 RESID 273 (V): CB 31.230 31.230 32.244 -1.014 RESID 273 (V): H 8.281 8.281 8.519 -0.238 RESID 274 (I): N 118.463 118.463 119.944 -1.481 RESID 274 (I): HA 3.539 3.539 3.746 -0.207 RESID 274 (I): C 177.642 177.642 177.987 -0.345 RESID 274 (I): CA 65.645 65.645 64.208 1.437 RESID 274 (I): CB 36.918 36.918 37.266 -0.348 RESID 274 (I): H 8.187 8.187 7.532 0.655 RESID 275 (L): N 118.477 118.477 120.416 -1.939 RESID 275 (L): HA 3.965 3.965 3.933 0.032 RESID 275 (L): C 178.758 178.758 179.219 -0.461 RESID 275 (L): CA 58.358 58.358 58.547 -0.189 RESID 275 (L): CB 41.568 41.568 40.996 0.572 RESID 275 (L): H 8.348 8.348 8.743 -0.395 RESID 276 (G): N 106.439 106.439 105.463 0.976 RESID 276 (G): C 174.680 174.680 176.174 -1.494 RESID 276 (G): CA 47.573 47.573 46.928 0.645 RESID 276 (G): H 8.625 8.625 7.702 0.923 RESID 277 (I): N 121.388 121.388 122.662 -1.274 RESID 277 (I): HA 3.635 3.635 3.862 -0.227 RESID 277 (I): C 178.896 178.896 177.587 1.309 RESID 277 (I): CA 65.852 65.852 64.183 1.669 RESID 277 (I): CB 37.514 37.514 38.096 -0.582 RESID 277 (I): H 8.432 8.432 8.097 0.335 RESID 278 (I): N 122.150 122.150 120.863 1.287 RESID 278 (I): HA 3.583 3.583 3.617 -0.034 RESID 278 (I): C 179.111 179.111 178.111 1.000 RESID 278 (I): CA 66.047 66.047 64.432 1.615 RESID 278 (I): CB 37.667 37.667 36.283 1.384 RESID 278 (I): H 8.409 8.409 8.275 0.134 RESID 279 (I): N 121.749 121.749 120.100 1.649 RESID 279 (I): HA 3.571 3.571 3.638 -0.067 RESID 279 (I): C 177.834 177.834 178.230 -0.396 RESID 279 (I): CA 66.021 66.021 65.822 0.199 RESID 279 (I): CB 37.514 37.514 37.686 -0.172 RESID 279 (I): H 8.880 8.880 7.396 1.484 RESID 280 (A): N 121.381 121.381 120.373 1.008 RESID 280 (A): HA 3.922 3.922 3.920 0.002 RESID 280 (A): C 179.122 179.122 178.644 0.478 RESID 280 (A): CA 55.524 55.524 54.855 0.669 RESID 280 (A): CB 18.533 18.533 18.101 0.432 RESID 280 (A): H 8.828 8.828 7.667 1.161 RESID 281 (S): N 110.877 110.877 113.867 -2.990 RESID 281 (S): HA 4.189 4.189 4.227 -0.038 RESID 281 (S): C 175.311 175.311 177.050 -1.739 RESID 281 (S): CA 61.913 61.913 61.312 0.601 RESID 281 (S): CB 63.680 63.680 63.567 0.113 RESID 281 (S): H 8.223 8.223 8.026 0.197 RESID 282 (T): N 114.883 114.883 117.432 -2.549 RESID 282 (T): HA 4.222 4.222 3.844 0.378 RESID 282 (T): C 176.463 176.463 176.719 -0.256 RESID 282 (T): CA 64.916 64.916 65.545 -0.629 RESID 282 (T): CB 69.227 69.227 68.358 0.869 RESID 282 (T): H 7.854 7.854 8.084 -0.230 RESID 283 (I): N 119.990 119.990 118.591 1.399 RESID 283 (I): HA 4.060 4.060 4.090 -0.030 RESID 283 (I): C 176.934 176.934 177.376 -0.442 RESID 283 (I): CA 63.229 63.229 61.865 1.363 RESID 283 (I): CB 37.993 37.993 37.544 0.449 RESID 283 (I): H 8.222 8.222 7.807 0.415 RESID 284 (G): N 106.405 106.405 108.788 -2.383 RESID 284 (G): C 174.100 174.100 175.497 -1.397 RESID 284 (G): CA 46.073 46.073 45.221 0.852 RESID 284 (G): H 8.116 8.116 8.175 -0.059 RESID 285 (G): N 106.212 106.212 109.192 -2.980 RESID 285 (G): C 175.550 175.550 175.583 -0.033 RESID 285 (G): CA 46.052 46.052 44.816 1.236 RESID 285 (G): H 7.845 7.845 7.858 -0.013 RESID 286 (I): N 117.370 117.370 119.426 -2.056 RESID 286 (I): HA 3.849 3.849 4.008 -0.159 RESID 286 (I): C 175.376 175.376 176.892 -1.516 RESID 286 (I): CA 63.071 63.071 63.011 0.060 RESID 286 (I): CB 38.006 38.006 38.107 -0.101 RESID 286 (I): H 7.720 7.720 7.700 0.020 RESID 287 (F): N 117.041 117.041 119.383 -2.342 RESID 287 (F): HA 4.708 4.708 4.521 0.187 RESID 287 (F): C 175.096 175.096 177.259 -2.163 RESID 287 (F): CA 57.297 57.297 58.049 -0.752 RESID 287 (F): CB 39.358 39.358 38.395 0.963 RESID 287 (F): H 8.079 8.079 8.194 -0.115 N HA C CA CB H RESID 182 (H): ----- 0.043 -0.050 -0.206 -0.771 ----- RESID 183 (M): -1.495 -0.006 0.870 1.066 -1.195 0.352 RESID 184 (D): 1.065 0.205 0.261 -1.161 0.248 -0.213 RESID 185 (S): 1.176 0.359 0.074 -0.363 1.328 -0.128 RESID 186 (S): -0.458 0.107 0.647 0.566 1.987 -0.195 RESID 187 (I): 4.514 -0.322 1.867 1.138 -0.775 0.495 RESID 188 (S): 4.577 -0.001 0.065 -0.079 1.605 -0.144 RESID 189 (K): 0.521 0.037 -0.017 -0.855 0.160 -0.113 RESID 190 (Q): 2.102 0.002 -0.393 -0.295 0.307 -0.435 RESID 191 (A): 0.042 -0.107 -0.537 -0.235 0.382 0.333 RESID 192 (L): -0.797 0.120 -0.279 0.354 0.440 -0.532 RESID 193 (S): -1.651 0.233 -0.322 -1.682 0.680 -0.032 RESID 194 (E): 0.136 0.152 -1.296 -1.125 -0.083 0.332 RESID 195 (I): -1.431 0.108 -0.806 -1.641 -0.296 0.772 RESID 196 (E): 1.265 0.045 -0.725 -0.853 -0.138 -0.691 RESID 197 (T): -2.139 0.133 -0.851 -1.662 1.197 -0.236 RESID 198 (R): -0.482 0.406 -1.966 -2.966 -0.126 0.451 RESID 199 (H): 1.464 -0.106 -1.235 -0.868 -1.909 0.328 RESID 200 (S): -0.946 -0.107 0.019 -0.127 0.172 0.187 RESID 201 (E): -0.096 0.194 -0.837 -0.963 -0.749 0.993 RESID 202 (I): -0.222 0.075 -0.725 -0.918 -0.382 0.142 RESID 203 (I): -0.904 0.188 -0.460 -1.060 0.629 0.199 RESID 204 (K): -0.044 0.174 -0.238 -0.999 -0.140 -0.712 RESID 205 (L): 0.893 0.273 -0.355 -0.673 -0.108 0.101 RESID 206 (E): -0.567 -0.040 -1.064 0.097 -0.738 -0.112 RESID 207 (N): -1.203 -0.000 -0.546 0.124 0.547 -0.294 RESID 208 (S): -0.153 -0.023 -1.041 0.401 0.523 0.153 RESID 209 (I): -1.953 0.179 -0.447 -1.199 -0.581 -0.194 RESID 210 (R): 3.256 -0.184 -0.568 0.874 -0.013 -0.071 RESID 211 (E): -3.038 0.008 0.412 -0.575 -0.878 0.150 RESID 212 (L): -0.615 0.224 -1.384 -1.241 0.717 -0.408 RESID 213 (H): -0.125 -0.088 -1.810 0.321 -0.664 0.548 RESID 214 (D): -0.131 -0.160 -0.735 0.837 -1.000 0.843 RESID 215 (M): -1.070 0.290 0.610 -0.673 0.412 -0.449 RESID 216 (F): -1.236 0.228 0.025 -0.962 -0.185 -0.192 RESID 217 (M): 2.887 -0.060 1.148 -0.260 -1.019 -0.285 RESID 218 (D): -1.764 0.004 -0.422 -0.512 -1.216 -0.035 RESID 219 (M): -0.159 0.085 -0.169 -0.448 -0.102 -0.513 RESID 220 (A): -0.488 -0.072 -0.228 0.440 0.071 0.705 RESID 221 (M): -3.555 0.173 0.195 -1.766 -0.437 -0.113 RESID 222 (L): 2.491 0.181 -0.362 0.466 1.078 -0.015 RESID 223 (V): -1.243 0.267 -1.046 -2.171 0.288 -0.045 RESID 224 (E): 0.028 -0.043 -1.426 -0.957 -0.674 0.457 RESID 225 (S): -2.590 0.162 -1.566 -1.658 0.204 0.011 RESID 226 (Q): -1.391 0.192 -0.754 -0.635 0.161 0.032 RESID 227 (G): 0.492 ----- -0.588 0.596 ----- -0.417 RESID 228 (E): 0.056 0.186 0.233 0.060 -0.395 0.791 RESID 229 (M): 0.707 -0.083 -0.379 -0.480 -1.321 0.586 RESID 230 (I): 1.541 0.064 -0.566 0.615 0.016 0.240 RESID 231 (D): -2.224 0.151 -0.058 -0.629 -0.042 0.139 RESID 232 (R): -0.401 0.005 0.320 -0.083 0.204 -0.096 RESID 233 (I): 1.341 -0.004 0.715 1.414 -1.225 0.249 RESID 234 (E): -0.510 -0.115 -1.151 0.318 -0.943 0.166 RESID 235 (Y): 0.166 0.059 -0.136 -0.504 0.710 0.419 RESID 236 (N): -0.339 -0.033 0.117 0.295 0.942 0.478 RESID 237 (V): 0.452 -0.005 -0.486 0.658 0.462 0.046 RESID 238 (E): -0.220 0.035 -0.487 0.179 -0.560 0.496 RESID 239 (H): -3.312 0.051 -0.889 -1.126 -1.428 0.570 RESID 240 (A): 1.997 0.005 -0.976 0.485 0.495 0.148 RESID 241 (V): 0.225 -0.322 -0.097 0.070 -0.632 0.273 RESID 242 (D): -2.836 -0.084 -0.120 0.566 0.016 0.109 RESID 243 (Y): -1.621 -0.177 0.997 0.497 -0.029 -0.645 RESID 244 (V): 1.229 -0.230 -0.785 0.874 -0.189 0.536 RESID 245 (E): -1.211 -0.027 0.029 0.093 -0.702 0.983 RESID 246 (R): -0.941 -0.002 0.486 0.027 0.165 0.514 RESID 247 (A): 0.717 -0.064 -0.528 0.301 -0.844 -0.179 RESID 248 (V): ----- 0.664 -1.448 -3.942 1.814 -0.171 RESID 249 (S): 1.803 0.406 -2.202 -2.128 0.973 -0.205 RESID 250 (D): 0.710 -0.110 -1.210 -2.729 0.541 -0.095 RESID 251 (T): 0.566 0.061 -0.873 -0.851 0.424 0.535 RESID 252 (K): 0.894 0.083 -0.490 -1.085 -0.691 -0.088 RESID 253 (K): 2.549 0.336 1.192 -0.694 1.361 0.050 RESID 254 (A): 5.060 0.215 2.075 0.517 0.624 0.039 RESID 255 (V): 1.415 -0.283 1.485 1.461 0.012 -0.006 RESID 256 (K): -0.688 0.068 0.587 -0.911 0.199 -0.175 RESID 257 (Y): 4.413 0.060 1.772 -0.128 0.015 -0.727 RESID 258 (Q): 0.151 0.425 1.705 -1.346 1.356 -0.200 RESID 259 (S): 7.364 0.334 0.172 0.086 -0.090 0.101 RESID 260 (K): 0.856 0.028 -0.515 -0.363 -0.413 0.312 RESID 261 (A): 1.609 0.161 -0.738 -0.231 0.910 -0.461 RESID 262 (R): 1.467 0.030 -1.055 -0.535 -0.722 0.544 RESID 263 (R): 0.298 -0.312 -0.972 1.165 -0.491 0.264 RESID 264 (K): -1.264 -0.205 -0.574 1.736 -0.006 -0.159 RESID 265 (K): -2.651 -0.100 -0.562 0.189 0.067 0.144 RESID 266 (I): -0.154 -0.172 0.214 0.456 -1.301 0.589 RESID 267 (M): 0.716 -0.285 1.243 1.528 -1.181 0.858 RESID 268 (I): 0.734 -0.284 0.353 1.837 -1.550 0.712 RESID 269 (I): -0.169 -0.182 -0.086 0.191 -0.411 -0.361 RESID 270 (I): -1.043 -0.211 -0.560 1.639 0.109 0.730 RESID 271 (C): -2.978 -0.293 -0.200 3.086 0.020 0.740 RESID 272 (C): -3.839 -0.001 -0.852 0.454 -0.666 0.164 RESID 273 (V): -0.214 -0.248 0.107 0.292 -1.014 -0.238 RESID 274 (I): -1.481 -0.207 -0.345 1.437 -0.348 0.655 RESID 275 (L): -1.939 0.032 -0.461 -0.189 0.572 -0.395 RESID 276 (G): 0.976 ----- -1.494 0.645 ----- 0.923 RESID 277 (I): -1.274 -0.227 1.309 1.669 -0.582 0.335 RESID 278 (I): 1.287 -0.034 1.000 1.615 1.384 0.134 RESID 279 (I): 1.649 -0.067 -0.396 0.199 -0.172 1.484 RESID 280 (A): 1.008 0.002 0.478 0.669 0.432 1.161 RESID 281 (S): -2.990 -0.038 -1.739 0.601 0.113 0.197 RESID 282 (T): -2.549 0.378 -0.256 -0.629 0.869 -0.230 RESID 283 (I): 1.399 -0.030 -0.442 1.363 0.449 0.415 RESID 284 (G): -2.383 ----- -1.397 0.852 ----- -0.059 RESID 285 (G): -2.980 ----- -0.033 1.236 ----- -0.013 RESID 286 (I): -2.056 -0.159 -1.516 0.060 -0.101 0.020 RESID 287 (F): -2.342 0.187 -2.163 -0.752 0.963 -0.115 DATA CS_STAT_INFO N RMS: 1.927 ppm Count: 104 Average Difference: 0.060 +/- 1.936 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 111 Average Difference: -0.036 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 106 Average Difference: 0.299 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 107 Average Difference: 0.119 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 0.766 ppm Count: 103 Average Difference: 0.028 +/- 0.769 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 105 Average Difference: -0.136 +/- 0.431 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.661 -0.179 RESID 181 (S): CA 58.334 58.334 57.807 0.527 RESID 181 (S): CB 63.984 63.984 64.852 -0.868 RESID 182 (H): HA 4.692 4.692 4.643 0.049 RESID 182 (H): C 174.586 174.586 174.488 0.098 RESID 182 (H): CA 55.925 55.925 56.467 -0.542 RESID 182 (H): CB 29.405 29.405 30.059 -0.654 RESID 183 (M): N 121.088 121.088 121.090 -0.002 RESID 183 (M): HA 4.445 4.445 4.527 -0.082 RESID 183 (M): C 175.545 175.545 176.708 -1.163 RESID 183 (M): CA 55.680 55.680 55.636 0.044 RESID 183 (M): CB 32.971 32.971 33.266 -0.295 RESID 183 (M): H 8.407 8.407 7.580 0.827 RESID 184 (D): N 121.533 121.533 122.078 -0.545 RESID 184 (D): HA 4.610 4.610 4.581 0.029 RESID 184 (D): C 176.262 176.262 176.065 0.197 RESID 184 (D): CA 54.388 54.388 55.743 -1.355 RESID 184 (D): CB 41.339 41.339 41.086 0.253 RESID 184 (D): H 8.274 8.274 8.479 -0.205 RESID 185 (S): N 115.983 115.983 113.524 2.459 RESID 185 (S): HA 4.457 4.457 4.243 0.214 RESID 185 (S): C 174.746 174.746 174.389 0.357 RESID 185 (S): CA 58.809 58.809 58.350 0.459 RESID 185 (S): CB 63.859 63.859 63.039 0.820 RESID 185 (S): H 8.207 8.207 8.140 0.067 RESID 186 (S): N 118.113 118.113 119.778 -1.665 RESID 186 (S): HA 4.454 4.454 4.338 0.116 RESID 186 (S): C 175.037 175.037 174.082 0.955 RESID 186 (S): CA 59.085 59.085 58.569 0.516 RESID 186 (S): CB 63.729 63.729 63.003 0.726 RESID 186 (S): H 8.412 8.412 8.496 -0.084 RESID 187 (I): N 122.109 122.109 118.496 3.613 RESID 187 (I): HA 4.100 4.100 3.678 0.422 RESID 187 (I): C 176.356 176.356 176.327 0.029 RESID 187 (I): CA 62.299 62.299 62.664 -0.365 RESID 187 (I): CB 38.038 38.038 37.748 0.289 RESID 187 (I): H 8.251 8.251 7.376 0.875 RESID 188 (S): N 117.464 117.464 115.033 2.431 RESID 188 (S): HA 4.284 4.284 4.070 0.214 RESID 188 (S): C 175.196 175.196 175.603 -0.407 RESID 188 (S): CA 59.718 59.718 59.220 0.498 RESID 188 (S): CB 63.585 63.585 62.010 1.575 RESID 188 (S): H 8.121 8.121 8.666 -0.545 RESID 189 (K): N 122.035 122.035 122.661 -0.626 RESID 189 (K): HA 4.105 4.105 3.921 0.184 RESID 189 (K): C 178.453 178.453 178.710 -0.257 RESID 189 (K): CA 58.526 58.526 59.396 -0.870 RESID 189 (K): CB 32.401 32.401 32.233 0.168 RESID 189 (K): H 8.185 8.185 8.337 -0.152 RESID 190 (Q): N 119.706 119.706 117.838 1.868 RESID 190 (Q): HA 4.156 4.156 4.166 -0.010 RESID 190 (Q): C 177.554 177.554 178.013 -0.459 RESID 190 (Q): CA 58.010 58.010 58.777 -0.767 RESID 190 (Q): CB 28.827 28.827 28.150 0.677 RESID 190 (Q): H 8.166 8.166 8.575 -0.409 RESID 191 (A): N 122.733 122.733 122.243 0.490 RESID 191 (A): HA 4.142 4.142 4.272 -0.130 RESID 191 (A): C 178.843 178.843 179.316 -0.473 RESID 191 (A): CA 54.410 54.410 54.462 -0.052 RESID 191 (A): CB 18.632 18.632 18.252 0.380 RESID 191 (A): H 8.245 8.245 7.763 0.482 RESID 192 (L): N 117.872 117.872 119.125 -1.253 RESID 192 (L): HA 4.134 4.134 4.081 0.053 RESID 192 (L): C 178.558 178.558 178.416 0.142 RESID 192 (L): CA 57.246 57.246 56.754 0.492 RESID 192 (L): CB 41.748 41.748 41.706 0.042 RESID 192 (L): H 8.054 8.054 8.570 -0.516 RESID 193 (S): N 114.424 114.424 115.930 -1.506 RESID 193 (S): HA 4.299 4.299 4.061 0.238 RESID 193 (S): C 176.327 176.327 176.550 -0.223 RESID 193 (S): CA 60.659 60.659 62.268 -1.609 RESID 193 (S): CB 63.268 63.268 62.812 0.457 RESID 193 (S): H 8.057 8.057 8.022 0.035 RESID 194 (E): N 121.340 121.340 121.026 0.314 RESID 194 (E): HA 4.230 4.230 4.054 0.176 RESID 194 (E): C 178.155 178.155 179.112 -0.957 RESID 194 (E): CA 58.121 58.121 59.281 -1.160 RESID 194 (E): CB 29.206 29.206 29.385 -0.179 RESID 194 (E): H 8.039 8.039 7.744 0.295 RESID 195 (I): N 119.134 119.134 120.562 -1.428 RESID 195 (I): HA 3.832 3.832 3.713 0.119 RESID 195 (I): C 177.279 177.279 178.069 -0.790 RESID 195 (I): CA 63.991 63.991 65.754 -1.763 RESID 195 (I): CB 37.968 37.968 38.202 -0.234 RESID 195 (I): H 7.918 7.918 7.247 0.671 RESID 196 (E): N 119.823 119.823 118.833 0.990 RESID 196 (E): HA 4.111 4.111 4.047 0.064 RESID 196 (E): C 178.239 178.239 179.051 -0.812 RESID 196 (E): CA 58.518 58.518 59.088 -0.570 RESID 196 (E): CB 29.353 29.353 29.230 0.123 RESID 196 (E): H 8.159 8.159 8.737 -0.578 RESID 197 (T): N 112.638 112.638 116.501 -3.863 RESID 197 (T): HA 4.193 4.193 4.044 0.149 RESID 197 (T): C 175.843 175.843 176.069 -0.226 RESID 197 (T): CA 64.214 64.214 67.023 -2.809 RESID 197 (T): CB 69.353 69.353 68.917 0.436 RESID 197 (T): H 7.976 7.976 8.033 -0.057 RESID 198 (R): N 120.624 120.624 119.405 1.219 RESID 198 (R): HA 4.492 4.492 3.970 0.522 RESID 198 (R): C 176.678 176.678 178.276 -1.598 RESID 198 (R): CA 56.393 56.393 59.057 -2.664 RESID 198 (R): CB 29.911 29.911 29.822 0.089 RESID 198 (R): H 7.891 7.891 7.559 0.332 RESID 199 (H): N 118.587 118.587 118.591 -0.004 RESID 199 (H): HA 4.540 4.540 4.666 -0.126 RESID 199 (H): C 175.801 175.801 177.236 -1.435 RESID 199 (H): CA 57.741 57.741 59.051 -1.310 RESID 199 (H): CB 28.876 28.876 30.733 -1.857 RESID 199 (H): H 8.004 8.004 7.780 0.224 RESID 200 (S): N 115.289 115.289 114.988 0.301 RESID 200 (S): HA 4.170 4.170 4.231 -0.061 RESID 200 (S): C 176.444 176.444 175.693 0.751 RESID 200 (S): CA 61.444 61.444 61.368 0.076 RESID 200 (S): CB 62.952 62.952 62.705 0.248 RESID 200 (S): H 8.501 8.501 8.421 0.080 RESID 201 (E): N 122.331 122.331 120.221 2.110 RESID 201 (E): HA 4.174 4.174 4.209 -0.035 RESID 201 (E): C 178.089 178.089 178.110 -0.021 RESID 201 (E): CA 58.783 58.783 58.773 0.010 RESID 201 (E): CB 28.655 28.655 29.853 -1.198 RESID 201 (E): H 8.724 8.724 7.572 1.152 RESID 202 (I): N 119.106 119.106 119.920 -0.814 RESID 202 (I): HA 3.789 3.789 3.699 0.090 RESID 202 (I): C 177.324 177.324 178.370 -1.046 RESID 202 (I): CA 64.184 64.184 65.068 -0.884 RESID 202 (I): CB 37.524 37.524 38.124 -0.600 RESID 202 (I): H 7.975 7.975 7.362 0.613 RESID 203 (I): N 119.885 119.885 115.540 4.345 RESID 203 (I): HA 3.836 3.836 3.789 0.047 RESID 203 (I): C 178.007 178.007 177.098 0.909 RESID 203 (I): CA 63.751 63.751 64.509 -0.758 RESID 203 (I): CB 37.353 37.353 37.139 0.214 RESID 203 (I): H 7.705 7.705 8.149 -0.444 RESID 204 (K): N 119.918 119.918 121.367 -1.449 RESID 204 (K): HA 4.160 4.160 3.992 0.168 RESID 204 (K): C 179.452 179.452 178.839 0.613 RESID 204 (K): CA 59.072 59.072 59.897 -0.825 RESID 204 (K): CB 32.297 32.297 32.277 0.020 RESID 204 (K): H 7.602 7.602 7.519 0.083 RESID 205 (L): N 120.968 120.968 118.838 2.130 RESID 205 (L): HA 4.143 4.143 3.911 0.232 RESID 205 (L): C 178.426 178.426 179.266 -0.840 RESID 205 (L): CA 57.684 57.684 58.199 -0.515 RESID 205 (L): CB 41.765 41.765 41.757 0.008 RESID 205 (L): H 8.002 8.002 7.608 0.394 RESID 206 (E): N 118.707 118.707 119.284 -0.577 RESID 206 (E): HA 3.822 3.822 3.955 -0.133 RESID 206 (E): C 178.165 178.165 179.723 -1.558 RESID 206 (E): CA 60.003 60.003 59.687 0.316 RESID 206 (E): CB 28.634 28.634 29.202 -0.568 RESID 206 (E): H 8.499 8.499 7.797 0.702 RESID 207 (N): N 116.838 116.838 118.398 -1.560 RESID 207 (N): HA 4.505 4.505 4.596 -0.091 RESID 207 (N): C 177.590 177.590 177.992 -0.402 RESID 207 (N): CA 55.969 55.969 55.562 0.407 RESID 207 (N): CB 38.386 38.386 38.065 0.321 RESID 207 (N): H 8.361 8.361 8.673 -0.312 RESID 208 (S): N 116.901 116.901 117.051 -0.150 RESID 208 (S): HA 4.383 4.383 4.481 -0.098 RESID 208 (S): C 175.599 175.599 176.382 -0.783 RESID 208 (S): CA 62.212 62.212 61.919 0.293 RESID 208 (S): CB 63.469 63.469 63.437 0.032 RESID 208 (S): H 8.095 8.095 8.156 -0.061 RESID 209 (I): N 120.945 120.945 122.501 -1.556 RESID 209 (I): HA 3.782 3.782 3.767 0.015 RESID 209 (I): C 177.524 177.524 177.624 -0.100 RESID 209 (I): CA 64.398 64.398 65.277 -0.879 RESID 209 (I): CB 37.161 37.161 37.911 -0.750 RESID 209 (I): H 8.060 8.060 8.252 -0.192 RESID 210 (R): N 120.846 120.846 118.551 2.295 RESID 210 (R): HA 3.996 3.996 4.261 -0.265 RESID 210 (R): C 178.482 178.482 178.134 0.348 RESID 210 (R): CA 59.779 59.779 59.241 0.538 RESID 210 (R): CB 29.646 29.646 29.878 -0.232 RESID 210 (R): H 8.074 8.074 7.790 0.284 RESID 211 (E): N 118.024 118.024 120.939 -2.915 RESID 211 (E): HA 4.189 4.189 4.179 0.010 RESID 211 (E): C 179.010 179.010 178.741 0.269 RESID 211 (E): CA 58.833 58.833 59.257 -0.424 RESID 211 (E): CB 28.961 28.961 29.878 -0.917 RESID 211 (E): H 8.035 8.035 7.716 0.319 RESID 212 (L): N 119.851 119.851 118.709 1.142 RESID 212 (L): HA 4.195 4.195 4.020 0.175 RESID 212 (L): C 177.894 177.894 178.867 -0.973 RESID 212 (L): CA 57.187 57.187 58.036 -0.849 RESID 212 (L): CB 41.907 41.907 41.653 0.254 RESID 212 (L): H 8.082 8.082 8.226 -0.144 RESID 213 (H): N 117.539 117.539 117.946 -0.407 RESID 213 (H): HA 4.072 4.072 4.080 -0.008 RESID 213 (H): C 176.235 176.235 177.127 -0.892 RESID 213 (H): CA 60.076 60.076 59.278 0.798 RESID 213 (H): CB 28.658 28.658 29.452 -0.794 RESID 213 (H): H 8.393 8.393 7.784 0.609 RESID 214 (D): N 119.438 119.438 118.675 0.763 RESID 214 (D): HA 4.318 4.318 3.935 0.383 RESID 214 (D): C 177.999 177.999 178.377 -0.378 RESID 214 (D): CA 57.348 57.348 56.302 1.046 RESID 214 (D): CB 39.758 39.758 41.140 -1.382 RESID 214 (D): H 8.506 8.506 7.411 1.095 RESID 215 (M): N 119.774 119.774 120.006 -0.232 RESID 215 (M): HA 4.229 4.229 3.996 0.233 RESID 215 (M): C 178.255 178.255 178.078 0.177 RESID 215 (M): CA 58.675 58.675 58.591 0.084 RESID 215 (M): CB 32.770 32.770 32.325 0.445 RESID 215 (M): H 8.097 8.097 8.209 -0.112 RESID 216 (F): N 118.344 118.344 120.419 -2.075 RESID 216 (F): HA 4.246 4.246 4.032 0.214 RESID 216 (F): C 177.330 177.330 177.314 0.016 RESID 216 (F): CA 61.052 61.052 62.209 -1.157 RESID 216 (F): CB 38.761 38.761 38.982 -0.221 RESID 216 (F): H 8.257 8.257 7.982 0.275 RESID 217 (M): N 117.467 117.467 114.893 2.574 RESID 217 (M): HA 4.229 4.229 4.296 -0.067 RESID 217 (M): C 178.469 178.469 177.760 0.709 RESID 217 (M): CA 57.564 57.564 58.130 -0.566 RESID 217 (M): CB 30.952 30.952 32.346 -1.394 RESID 217 (M): H 8.094 8.094 8.260 -0.166 RESID 218 (D): N 119.458 119.458 120.985 -1.527 RESID 218 (D): HA 4.508 4.508 4.423 0.085 RESID 218 (D): C 178.501 178.501 178.717 -0.216 RESID 218 (D): CA 56.393 56.393 56.593 -0.200 RESID 218 (D): CB 40.027 40.027 41.603 -1.576 RESID 218 (D): H 8.007 8.007 7.610 0.397 RESID 219 (M): N 119.113 119.113 118.883 0.230 RESID 219 (M): HA 4.185 4.185 4.242 -0.057 RESID 219 (M): C 177.469 177.469 177.925 -0.456 RESID 219 (M): CA 57.982 57.982 56.910 1.072 RESID 219 (M): CB 32.437 32.437 31.814 0.623 RESID 219 (M): H 8.013 8.013 8.539 -0.526 RESID 220 (A): N 121.361 121.361 121.910 -0.549 RESID 220 (A): HA 3.911 3.911 3.935 -0.024 RESID 220 (A): C 179.099 179.099 179.494 -0.395 RESID 220 (A): CA 55.165 55.165 54.799 0.366 RESID 220 (A): CB 18.042 18.042 17.967 0.075 RESID 220 (A): H 8.349 8.349 7.579 0.770 RESID 221 (M): N 114.957 114.957 117.641 -2.684 RESID 221 (M): HA 4.245 4.245 4.134 0.111 RESID 221 (M): C 178.381 178.381 178.165 0.216 RESID 221 (M): CA 57.652 57.652 59.020 -1.368 RESID 221 (M): CB 32.256 32.256 32.389 -0.133 RESID 221 (M): H 7.872 7.872 7.704 0.168 RESID 222 (L): N 120.635 120.635 118.662 1.973 RESID 222 (L): HA 4.198 4.198 4.109 0.089 RESID 222 (L): C 178.808 178.808 179.146 -0.338 RESID 222 (L): CA 57.339 57.339 57.498 -0.159 RESID 222 (L): CB 42.080 42.080 40.851 1.229 RESID 222 (L): H 7.777 7.777 7.869 -0.092 RESID 223 (V): N 116.988 116.988 118.572 -1.584 RESID 223 (V): HA 3.782 3.782 3.523 0.259 RESID 223 (V): C 177.088 177.088 178.415 -1.327 RESID 223 (V): CA 64.764 64.764 66.754 -1.990 RESID 223 (V): CB 31.934 31.934 31.457 0.477 RESID 223 (V): H 7.858 7.858 8.016 -0.158 RESID 224 (E): N 118.582 118.582 119.138 -0.556 RESID 224 (E): HA 4.133 4.133 4.160 -0.027 RESID 224 (E): C 177.274 177.274 178.706 -1.432 RESID 224 (E): CA 57.739 57.739 58.773 -1.034 RESID 224 (E): CB 28.961 28.961 29.853 -0.892 RESID 224 (E): H 8.081 8.081 7.623 0.458 RESID 225 (S): N 113.004 113.004 115.199 -2.195 RESID 225 (S): HA 4.498 4.498 4.300 0.198 RESID 225 (S): C 174.990 174.990 175.845 -0.855 RESID 225 (S): CA 59.224 59.224 61.001 -1.776 RESID 225 (S): CB 63.845 63.845 63.642 0.203 RESID 225 (S): H 7.871 7.871 7.771 0.100 RESID 226 (Q): N 121.028 121.028 120.270 0.758 RESID 226 (Q): HA 4.487 4.487 4.357 0.130 RESID 226 (Q): C 176.567 176.567 177.746 -1.179 RESID 226 (Q): CA 55.489 55.489 55.531 -0.042 RESID 226 (Q): CB 28.198 28.198 27.657 0.541 RESID 226 (Q): H 8.023 8.023 8.189 -0.166 RESID 227 (G): N 108.578 108.578 109.227 -0.649 RESID 227 (G): C 175.181 175.181 175.397 -0.216 RESID 227 (G): CA 47.163 47.163 46.566 0.597 RESID 227 (G): H 8.227 8.227 8.619 -0.392 RESID 228 (E): N 120.335 120.335 120.629 -0.294 RESID 228 (E): HA 4.240 4.240 3.962 0.278 RESID 228 (E): C 178.110 178.110 178.518 -0.408 RESID 228 (E): CA 58.371 58.371 58.711 -0.340 RESID 228 (E): CB 29.022 29.022 29.429 -0.407 RESID 228 (E): H 8.439 8.439 7.699 0.740 RESID 229 (M): N 118.999 118.999 119.409 -0.410 RESID 229 (M): HA 4.264 4.264 4.279 -0.015 RESID 229 (M): C 177.966 177.966 177.832 0.134 RESID 229 (M): CA 57.836 57.836 58.597 -0.761 RESID 229 (M): CB 32.542 32.542 33.392 -0.850 RESID 229 (M): H 8.063 8.063 7.932 0.131 RESID 230 (I): N 118.926 118.926 118.699 0.227 RESID 230 (I): HA 3.724 3.724 3.637 0.087 RESID 230 (I): C 177.199 177.199 178.463 -1.264 RESID 230 (I): CA 64.318 64.318 63.093 1.225 RESID 230 (I): CB 36.634 36.634 35.936 0.698 RESID 230 (I): H 8.094 8.094 7.776 0.318 RESID 231 (D): N 120.142 120.142 120.353 -0.211 RESID 231 (D): HA 4.402 4.402 4.448 -0.046 RESID 231 (D): C 178.376 178.376 178.935 -0.559 RESID 231 (D): CA 57.251 57.251 57.261 -0.010 RESID 231 (D): CB 40.576 40.576 40.783 -0.207 RESID 231 (D): H 8.017 8.017 7.797 0.220 RESID 232 (R): N 118.772 118.772 120.185 -1.413 RESID 232 (R): HA 4.182 4.182 4.042 0.140 RESID 232 (R): C 179.319 179.319 178.986 0.333 RESID 232 (R): CA 58.325 58.325 58.681 -0.356 RESID 232 (R): CB 29.957 29.957 29.491 0.466 RESID 232 (R): H 7.867 7.867 7.806 0.061 RESID 233 (I): N 121.049 121.049 118.424 2.625 RESID 233 (I): HA 3.782 3.782 3.787 -0.005 RESID 233 (I): C 177.345 177.345 177.248 0.097 RESID 233 (I): CA 65.316 65.316 63.630 1.686 RESID 233 (I): CB 36.915 36.915 37.842 -0.927 RESID 233 (I): H 8.350 8.350 7.526 0.824 RESID 234 (E): N 119.447 119.447 119.661 -0.214 RESID 234 (E): HA 3.838 3.838 4.031 -0.193 RESID 234 (E): C 177.650 177.650 178.812 -1.162 RESID 234 (E): CA 59.954 59.954 59.331 0.623 RESID 234 (E): CB 28.443 28.443 29.434 -0.991 RESID 234 (E): H 8.631 8.631 8.171 0.460 RESID 235 (Y): N 118.498 118.498 119.087 -0.589 RESID 235 (Y): HA 4.268 4.268 4.117 0.151 RESID 235 (Y): C 177.696 177.696 177.669 0.027 RESID 235 (Y): CA 60.773 60.773 61.261 -0.488 RESID 235 (Y): CB 38.560 38.560 38.037 0.523 RESID 235 (Y): H 8.256 8.256 7.818 0.438 RESID 236 (N): N 117.951 117.951 117.934 0.017 RESID 236 (N): HA 4.470 4.470 4.276 0.194 RESID 236 (N): C 177.240 177.240 177.032 0.208 RESID 236 (N): CA 56.520 56.520 55.655 0.865 RESID 236 (N): CB 39.307 39.307 38.077 1.230 RESID 236 (N): H 8.006 8.006 7.584 0.422 RESID 237 (V): N 120.125 120.125 120.206 -0.081 RESID 237 (V): HA 3.644 3.644 3.533 0.111 RESID 237 (V): C 177.249 177.249 177.404 -0.155 RESID 237 (V): CA 66.947 66.947 67.202 -0.255 RESID 237 (V): CB 31.552 31.552 31.640 -0.088 RESID 237 (V): H 8.610 8.610 8.581 0.029 RESID 238 (E): N 118.970 118.970 118.364 0.606 RESID 238 (E): HA 3.847 3.847 3.841 0.006 RESID 238 (E): C 178.608 178.608 178.992 -0.384 RESID 238 (E): CA 59.901 59.901 60.177 -0.276 RESID 238 (E): CB 28.611 28.611 29.170 -0.559 RESID 238 (E): H 8.418 8.418 7.845 0.573 RESID 239 (H): N 115.486 115.486 118.312 -2.826 RESID 239 (H): HA 4.426 4.426 4.373 0.053 RESID 239 (H): C 176.835 176.835 177.378 -0.543 RESID 239 (H): CA 58.269 58.269 57.928 0.341 RESID 239 (H): CB 28.448 28.448 29.768 -1.320 RESID 239 (H): H 7.990 7.990 7.665 0.325 RESID 240 (A): N 123.105 123.105 121.012 2.093 RESID 240 (A): HA 4.162 4.162 4.153 0.009 RESID 240 (A): C 178.613 178.613 179.625 -1.012 RESID 240 (A): CA 55.386 55.386 54.882 0.504 RESID 240 (A): CB 18.592 18.592 18.266 0.326 RESID 240 (A): H 8.147 8.147 7.871 0.276 RESID 241 (V): N 117.142 117.142 118.361 -1.219 RESID 241 (V): HA 3.505 3.505 3.815 -0.310 RESID 241 (V): C 177.530 177.530 177.728 -0.198 RESID 241 (V): CA 66.823 66.823 66.216 0.607 RESID 241 (V): CB 31.286 31.286 32.024 -0.738 RESID 241 (V): H 8.273 8.273 8.032 0.241 RESID 242 (D): N 118.787 118.787 121.551 -2.764 RESID 242 (D): HA 4.334 4.334 4.773 -0.439 RESID 242 (D): C 178.056 178.056 178.678 -0.622 RESID 242 (D): CA 57.492 57.492 57.891 -0.399 RESID 242 (D): CB 40.844 40.844 41.205 -0.361 RESID 242 (D): H 7.979 7.979 7.974 0.005 RESID 243 (Y): N 118.780 118.780 119.922 -1.142 RESID 243 (Y): HA 4.053 4.053 4.220 -0.167 RESID 243 (Y): C 178.107 178.107 176.553 1.554 RESID 243 (Y): CA 61.771 61.771 61.257 0.514 RESID 243 (Y): CB 38.716 38.716 38.755 -0.039 RESID 243 (Y): H 7.899 7.899 8.575 -0.676 RESID 244 (V): N 118.576 118.576 117.922 0.654 RESID 244 (V): HA 3.515 3.515 3.573 -0.058 RESID 244 (V): C 177.290 177.290 177.832 -0.542 RESID 244 (V): CA 66.748 66.748 65.228 1.520 RESID 244 (V): CB 31.458 31.458 32.109 -0.651 RESID 244 (V): H 8.168 8.168 7.397 0.771 RESID 245 (E): N 118.259 118.259 121.263 -3.004 RESID 245 (E): HA 3.859 3.859 3.735 0.124 RESID 245 (E): C 178.882 178.882 178.609 0.273 RESID 245 (E): CA 59.836 59.836 60.230 -0.394 RESID 245 (E): CB 28.159 28.159 29.357 -1.198 RESID 245 (E): H 8.660 8.660 8.006 0.654 RESID 246 (R): N 118.067 118.067 117.778 0.289 RESID 246 (R): HA 4.025 4.025 3.965 0.060 RESID 246 (R): C 177.943 177.943 177.948 -0.005 RESID 246 (R): CA 58.811 58.811 58.634 0.177 RESID 246 (R): CB 30.026 30.026 29.434 0.592 RESID 246 (R): H 7.939 7.939 7.599 0.340 RESID 247 (A): N 121.118 121.118 119.397 1.721 RESID 247 (A): HA 4.130 4.130 4.305 -0.175 RESID 247 (A): C 179.284 179.284 179.048 0.236 RESID 247 (A): CA 54.422 54.422 54.061 0.361 RESID 247 (A): CB 18.630 18.630 18.939 -0.308 RESID 247 (A): H 7.864 7.864 8.047 -0.183 RESID 248 (V): HA 4.133 4.133 3.686 0.447 RESID 248 (V): C 176.226 176.226 177.997 -1.771 RESID 248 (V): CA 62.809 62.809 65.778 -2.969 RESID 248 (V): CB 32.530 32.530 30.986 1.544 RESID 248 (V): H 7.795 7.795 7.762 0.033 RESID 249 (S): N 115.834 115.834 114.190 1.644 RESID 249 (S): HA 4.388 4.388 3.994 0.394 RESID 249 (S): C 174.487 174.487 176.043 -1.556 RESID 249 (S): CA 59.228 59.228 61.488 -2.260 RESID 249 (S): CB 63.749 63.749 62.555 1.194 RESID 249 (S): H 7.763 7.763 8.256 -0.493 RESID 250 (D): N 121.506 121.506 120.107 1.399 RESID 250 (D): HA 4.386 4.386 4.475 -0.089 RESID 250 (D): C 177.084 177.084 177.577 -0.493 RESID 250 (D): CA 54.533 54.533 56.830 -2.297 RESID 250 (D): CB 41.098 41.098 41.326 -0.228 RESID 250 (D): H 8.323 8.323 7.711 0.612 RESID 251 (T): N 114.645 114.645 111.383 3.262 RESID 251 (T): HA 4.194 4.194 4.169 0.025 RESID 251 (T): C 175.317 175.317 176.410 -1.093 RESID 251 (T): CA 63.430 63.430 63.739 -0.309 RESID 251 (T): CB 69.285 69.285 69.120 0.165 RESID 251 (T): H 8.037 8.037 7.712 0.325 RESID 252 (K): N 121.703 121.703 120.976 0.727 RESID 252 (K): HA 4.192 4.192 3.963 0.229 RESID 252 (K): C 177.074 177.074 177.045 0.029 RESID 252 (K): CA 57.401 57.401 59.224 -1.823 RESID 252 (K): CB 32.143 32.143 32.561 -0.418 RESID 252 (K): H 8.234 8.234 8.171 0.063 RESID 253 (K): N 119.499 119.499 115.452 4.047 RESID 253 (K): HA 4.213 4.213 3.978 0.235 RESID 253 (K): C 176.337 176.337 174.515 1.822 RESID 253 (K): CA 57.015 57.015 57.426 -0.411 RESID 253 (K): CB 32.840 32.840 32.190 0.650 RESID 253 (K): H 7.880 7.880 7.749 0.131 RESID 254 (A): N 123.231 123.231 117.195 6.036 RESID 254 (A): HA 4.285 4.285 4.520 -0.235 RESID 254 (A): C 177.856 177.856 176.202 1.654 RESID 254 (A): CA 52.979 52.979 51.603 1.376 RESID 254 (A): CB 19.004 19.004 21.162 -2.158 RESID 254 (A): H 8.020 8.020 7.400 0.620 RESID 255 (V): N 117.933 117.933 114.543 3.390 RESID 255 (V): HA 4.008 4.008 4.033 -0.025 RESID 255 (V): C 176.379 176.379 175.875 0.504 RESID 255 (V): CA 62.951 62.951 62.605 0.346 RESID 255 (V): CB 32.572 32.572 31.253 1.319 RESID 255 (V): H 7.882 7.882 8.432 -0.550 RESID 256 (K): N 122.825 122.825 121.785 1.040 RESID 256 (K): HA 4.188 4.188 4.348 -0.160 RESID 256 (K): C 176.537 176.537 175.974 0.563 RESID 256 (K): CA 57.037 57.037 56.710 0.327 RESID 256 (K): CB 32.665 32.665 32.653 0.012 RESID 256 (K): H 8.109 8.109 7.705 0.404 RESID 257 (Y): N 119.393 119.393 124.598 -5.205 RESID 257 (Y): HA 4.529 4.529 4.714 -0.185 RESID 257 (Y): C 175.850 175.850 174.384 1.466 RESID 257 (Y): CA 58.124 58.124 57.806 0.318 RESID 257 (Y): CB 38.603 38.603 39.078 -0.475 RESID 257 (Y): H 7.921 7.921 8.371 -0.450 RESID 258 (Q): N 120.883 120.883 118.797 2.086 RESID 258 (Q): HA 4.276 4.276 4.156 0.120 RESID 258 (Q): C 176.209 176.209 174.255 1.954 RESID 258 (Q): CA 56.411 56.411 55.727 0.684 RESID 258 (Q): CB 29.223 29.223 31.129 -1.906 RESID 258 (Q): H 8.122 8.122 8.898 -0.776 RESID 259 (S): N 116.610 116.610 114.990 1.620 RESID 259 (S): HA 4.401 4.401 4.604 -0.203 RESID 259 (S): C 175.485 175.485 175.402 0.083 RESID 259 (S): CA 58.908 58.908 58.841 0.067 RESID 259 (S): CB 63.212 63.212 63.611 -0.399 RESID 259 (S): H 8.243 8.243 7.960 0.283 RESID 260 (K): N 123.792 123.792 121.965 1.827 RESID 260 (K): HA 4.155 4.155 4.200 -0.045 RESID 260 (K): C 177.812 177.812 178.520 -0.708 RESID 260 (K): CA 58.295 58.295 58.832 -0.537 RESID 260 (K): CB 31.823 31.823 32.234 -0.411 RESID 260 (K): H 8.459 8.459 8.356 0.103 RESID 261 (A): N 122.222 122.222 120.106 2.116 RESID 261 (A): HA 4.190 4.190 4.115 0.075 RESID 261 (A): C 179.093 179.093 179.243 -0.150 RESID 261 (A): CA 54.348 54.348 54.412 -0.064 RESID 261 (A): CB 18.713 18.713 18.065 0.648 RESID 261 (A): H 8.127 8.127 8.409 -0.282 RESID 262 (R): N 119.361 119.361 118.678 0.683 RESID 262 (R): HA 4.044 4.044 4.101 -0.057 RESID 262 (R): C 177.637 177.637 178.918 -1.281 RESID 262 (R): CA 58.982 58.982 59.106 -0.124 RESID 262 (R): CB 29.255 29.255 30.078 -0.823 RESID 262 (R): H 7.981 7.981 7.648 0.333 RESID 263 (R): N 118.635 118.635 118.850 -0.215 RESID 263 (R): HA 3.881 3.881 4.103 -0.222 RESID 263 (R): C 177.705 177.705 178.451 -0.746 RESID 263 (R): CA 59.421 59.421 58.683 0.738 RESID 263 (R): CB 29.195 29.195 29.926 -0.731 RESID 263 (R): H 8.134 8.134 7.934 0.200 RESID 264 (K): N 118.667 118.667 117.706 0.961 RESID 264 (K): HA 3.953 3.953 4.249 -0.296 RESID 264 (K): C 177.731 177.731 178.098 -0.367 RESID 264 (K): CA 59.864 59.864 57.868 1.996 RESID 264 (K): CB 32.175 32.175 32.301 -0.126 RESID 264 (K): H 7.935 7.935 7.578 0.357 RESID 265 (K): N 117.648 117.648 120.728 -3.080 RESID 265 (K): HA 3.873 3.873 4.024 -0.151 RESID 265 (K): C 178.066 178.066 178.862 -0.796 RESID 265 (K): CA 60.158 60.158 59.765 0.393 RESID 265 (K): CB 32.371 32.371 32.338 0.033 RESID 265 (K): H 7.796 7.796 7.629 0.167 RESID 266 (I): N 117.163 117.163 115.686 1.477 RESID 266 (I): HA 3.583 3.583 3.741 -0.158 RESID 266 (I): C 177.318 177.318 177.554 -0.236 RESID 266 (I): CA 65.301 65.301 64.630 0.671 RESID 266 (I): CB 36.677 36.677 37.580 -0.903 RESID 266 (I): H 8.130 8.130 7.529 0.601 RESID 267 (M): N 118.117 118.117 116.933 1.184 RESID 267 (M): HA 4.017 4.017 4.278 -0.261 RESID 267 (M): C 178.209 178.209 176.952 1.257 RESID 267 (M): CA 59.376 59.376 57.652 1.724 RESID 267 (M): CB 31.688 31.688 32.969 -1.281 RESID 267 (M): H 8.254 8.254 7.771 0.483 RESID 268 (I): N 119.181 119.181 117.152 2.029 RESID 268 (I): HA 3.564 3.564 3.920 -0.356 RESID 268 (I): C 177.990 177.990 178.070 -0.080 RESID 268 (I): CA 66.043 66.043 64.295 1.748 RESID 268 (I): CB 37.361 37.361 38.554 -1.193 RESID 268 (I): H 8.283 8.283 7.808 0.475 RESID 269 (I): N 120.276 120.276 120.502 -0.226 RESID 269 (I): HA 3.547 3.547 3.835 -0.288 RESID 269 (I): C 177.703 177.703 178.043 -0.340 RESID 269 (I): CA 66.263 66.263 63.608 2.655 RESID 269 (I): CB 37.391 37.391 36.356 1.035 RESID 269 (I): H 8.194 8.194 8.611 -0.417 RESID 270 (I): N 118.447 118.447 119.769 -1.322 RESID 270 (I): HA 3.518 3.518 3.688 -0.170 RESID 270 (I): C 177.667 177.667 178.533 -0.866 RESID 270 (I): CA 66.082 66.082 64.902 1.180 RESID 270 (I): CB 37.342 37.342 37.372 -0.030 RESID 270 (I): H 8.563 8.563 7.737 0.826 RESID 271 (C): N 116.817 116.817 118.332 -1.515 RESID 271 (C): HA 3.974 3.974 4.174 -0.200 RESID 271 (C): C 176.414 176.414 176.712 -0.298 RESID 271 (C): CA 64.957 64.957 62.652 2.305 RESID 271 (C): CB 26.969 26.969 27.484 -0.515 RESID 271 (C): H 8.247 8.247 7.727 0.520 RESID 272 (C): N 116.793 116.793 120.315 -3.522 RESID 272 (C): HA 3.992 3.992 3.975 0.017 RESID 272 (C): C 176.377 176.377 176.805 -0.428 RESID 272 (C): CA 64.853 64.853 64.152 0.701 RESID 272 (C): CB 26.896 26.896 27.414 -0.518 RESID 272 (C): H 8.268 8.268 7.872 0.396 RESID 273 (V): N 119.529 119.529 118.770 0.759 RESID 273 (V): HA 3.508 3.508 3.638 -0.130 RESID 273 (V): C 177.196 177.196 178.098 -0.902 RESID 273 (V): CA 66.849 66.849 66.921 -0.072 RESID 273 (V): CB 31.230 31.230 31.974 -0.744 RESID 273 (V): H 8.281 8.281 7.888 0.393 RESID 274 (I): N 118.463 118.463 120.534 -2.071 RESID 274 (I): HA 3.539 3.539 3.638 -0.099 RESID 274 (I): C 177.642 177.642 177.403 0.239 RESID 274 (I): CA 65.645 65.645 64.689 0.955 RESID 274 (I): CB 36.918 36.918 37.710 -0.792 RESID 274 (I): H 8.187 8.187 7.700 0.487 RESID 275 (L): N 118.477 118.477 118.710 -0.233 RESID 275 (L): HA 3.965 3.965 3.874 0.091 RESID 275 (L): C 178.758 178.758 179.127 -0.369 RESID 275 (L): CA 58.358 58.358 57.821 0.537 RESID 275 (L): CB 41.568 41.568 40.869 0.699 RESID 275 (L): H 8.348 8.348 8.169 0.179 RESID 276 (G): N 106.439 106.439 105.445 0.994 RESID 276 (G): C 174.680 174.680 175.665 -0.985 RESID 276 (G): CA 47.573 47.573 46.677 0.896 RESID 276 (G): H 8.625 8.625 7.704 0.921 RESID 277 (I): N 121.388 121.388 123.128 -1.740 RESID 277 (I): HA 3.635 3.635 3.834 -0.199 RESID 277 (I): C 178.896 178.896 177.559 1.337 RESID 277 (I): CA 65.852 65.852 64.463 1.389 RESID 277 (I): CB 37.514 37.514 38.093 -0.578 RESID 277 (I): H 8.432 8.432 8.066 0.366 RESID 278 (I): N 122.150 122.150 120.313 1.837 RESID 278 (I): HA 3.583 3.583 3.664 -0.081 RESID 278 (I): C 179.111 179.111 178.156 0.955 RESID 278 (I): CA 66.047 66.047 64.024 2.023 RESID 278 (I): CB 37.667 37.667 35.823 1.844 RESID 278 (I): H 8.409 8.409 8.322 0.087 RESID 279 (I): N 121.749 121.749 120.258 1.491 RESID 279 (I): HA 3.571 3.571 3.610 -0.039 RESID 279 (I): C 177.834 177.834 177.740 0.094 RESID 279 (I): CA 66.021 66.021 64.880 1.141 RESID 279 (I): CB 37.514 37.514 36.994 0.520 RESID 279 (I): H 8.880 8.880 7.456 1.424 RESID 280 (A): N 121.381 121.381 120.894 0.487 RESID 280 (A): HA 3.922 3.922 3.940 -0.018 RESID 280 (A): C 179.122 179.122 180.027 -0.905 RESID 280 (A): CA 55.524 55.524 54.981 0.543 RESID 280 (A): CB 18.533 18.533 18.048 0.485 RESID 280 (A): H 8.828 8.828 7.559 1.269 RESID 281 (S): N 110.877 110.877 114.545 -3.668 RESID 281 (S): HA 4.189 4.189 4.178 0.011 RESID 281 (S): C 175.311 175.311 176.947 -1.636 RESID 281 (S): CA 61.913 61.913 62.219 -0.306 RESID 281 (S): CB 63.680 63.680 63.182 0.498 RESID 281 (S): H 8.223 8.223 8.317 -0.094 RESID 282 (T): N 114.883 114.883 118.373 -3.490 RESID 282 (T): HA 4.222 4.222 3.865 0.357 RESID 282 (T): C 176.463 176.463 176.724 -0.261 RESID 282 (T): CA 64.916 64.916 66.885 -1.969 RESID 282 (T): CB 69.227 69.227 68.812 0.415 RESID 282 (T): H 7.854 7.854 8.098 -0.244 RESID 283 (I): N 119.990 119.990 117.409 2.581 RESID 283 (I): HA 4.060 4.060 4.109 -0.049 RESID 283 (I): C 176.934 176.934 177.241 -0.307 RESID 283 (I): CA 63.229 63.229 61.989 1.240 RESID 283 (I): CB 37.993 37.993 37.772 0.221 RESID 283 (I): H 8.222 8.222 7.929 0.293 RESID 284 (G): N 106.405 106.405 108.003 -1.598 RESID 284 (G): C 174.100 174.100 175.526 -1.426 RESID 284 (G): CA 46.073 46.073 45.051 1.022 RESID 284 (G): H 8.116 8.116 7.855 0.261 RESID 285 (G): N 106.212 106.212 110.052 -3.840 RESID 285 (G): C 175.550 175.550 175.683 -0.133 RESID 285 (G): CA 46.052 46.052 45.240 0.812 RESID 285 (G): H 7.845 7.845 8.070 -0.225 RESID 286 (I): N 117.370 117.370 119.025 -1.655 RESID 286 (I): HA 3.849 3.849 4.003 -0.154 RESID 286 (I): C 175.376 175.376 176.930 -1.554 RESID 286 (I): CA 63.071 63.071 62.868 0.203 RESID 286 (I): CB 38.006 38.006 38.057 -0.051 RESID 286 (I): H 7.720 7.720 7.783 -0.063 RESID 287 (F): N 117.041 117.041 118.916 -1.875 RESID 287 (F): HA 4.708 4.708 4.529 0.179 RESID 287 (F): C 175.096 175.096 176.664 -1.568 RESID 287 (F): CA 57.297 57.297 58.337 -1.040 RESID 287 (F): CB 39.358 39.358 38.727 0.631 RESID 287 (F): H 8.079 8.079 8.340 -0.261 N HA C CA CB H RESID 182 (H): ----- 0.049 0.098 -0.542 -0.654 ----- RESID 183 (M): -0.002 -0.082 -1.163 0.044 -0.295 0.827 RESID 184 (D): -0.545 0.029 0.197 -1.355 0.253 -0.205 RESID 185 (S): 2.459 0.214 0.357 0.459 0.820 0.067 RESID 186 (S): -1.665 0.116 0.955 0.516 0.726 -0.084 RESID 187 (I): 3.613 0.422 0.029 -0.365 0.289 0.875 RESID 188 (S): 2.431 0.214 -0.407 0.498 1.575 -0.545 RESID 189 (K): -0.626 0.184 -0.257 -0.870 0.168 -0.152 RESID 190 (Q): 1.868 -0.010 -0.459 -0.767 0.677 -0.409 RESID 191 (A): 0.490 -0.130 -0.473 -0.052 0.380 0.482 RESID 192 (L): -1.253 0.053 0.142 0.492 0.042 -0.516 RESID 193 (S): -1.506 0.238 -0.223 -1.609 0.457 0.035 RESID 194 (E): 0.314 0.176 -0.957 -1.160 -0.179 0.295 RESID 195 (I): -1.428 0.119 -0.790 -1.763 -0.234 0.671 RESID 196 (E): 0.990 0.064 -0.812 -0.570 0.123 -0.578 RESID 197 (T): -3.863 0.149 -0.226 -2.809 0.436 -0.057 RESID 198 (R): 1.219 0.522 -1.598 -2.664 0.089 0.332 RESID 199 (H): -0.004 -0.126 -1.435 -1.310 -1.857 0.224 RESID 200 (S): 0.301 -0.061 0.751 0.076 0.248 0.080 RESID 201 (E): 2.110 -0.035 -0.021 0.010 -1.198 1.152 RESID 202 (I): -0.814 0.090 -1.046 -0.884 -0.600 0.613 RESID 203 (I): 4.345 0.047 0.909 -0.758 0.214 -0.444 RESID 204 (K): -1.449 0.168 0.613 -0.825 0.020 0.083 RESID 205 (L): 2.130 0.232 -0.840 -0.515 0.008 0.394 RESID 206 (E): -0.577 -0.133 -1.558 0.316 -0.568 0.702 RESID 207 (N): -1.560 -0.091 -0.402 0.407 0.321 -0.312 RESID 208 (S): -0.150 -0.098 -0.783 0.293 0.032 -0.061 RESID 209 (I): -1.556 0.015 -0.100 -0.879 -0.750 -0.192 RESID 210 (R): 2.295 -0.265 0.348 0.538 -0.232 0.284 RESID 211 (E): -2.915 0.010 0.269 -0.424 -0.917 0.319 RESID 212 (L): 1.142 0.175 -0.973 -0.849 0.254 -0.144 RESID 213 (H): -0.407 -0.008 -0.892 0.798 -0.794 0.609 RESID 214 (D): 0.763 0.383 -0.378 1.046 -1.382 1.095 RESID 215 (M): -0.232 0.233 0.177 0.084 0.445 -0.112 RESID 216 (F): -2.075 0.214 0.016 -1.157 -0.221 0.275 RESID 217 (M): 2.574 -0.067 0.709 -0.566 -1.394 -0.166 RESID 218 (D): -1.527 0.085 -0.216 -0.200 -1.576 0.397 RESID 219 (M): 0.230 -0.057 -0.456 1.072 0.623 -0.526 RESID 220 (A): -0.549 -0.024 -0.395 0.366 0.075 0.770 RESID 221 (M): -2.684 0.111 0.216 -1.368 -0.133 0.168 RESID 222 (L): 1.973 0.089 -0.338 -0.159 1.229 -0.092 RESID 223 (V): -1.584 0.259 -1.327 -1.990 0.477 -0.158 RESID 224 (E): -0.556 -0.027 -1.432 -1.034 -0.892 0.458 RESID 225 (S): -2.195 0.198 -0.855 -1.776 0.203 0.100 RESID 226 (Q): 0.758 0.130 -1.179 -0.042 0.541 -0.166 RESID 227 (G): -0.649 ----- -0.216 0.597 ----- -0.392 RESID 228 (E): -0.294 0.278 -0.408 -0.340 -0.407 0.740 RESID 229 (M): -0.410 -0.015 0.134 -0.761 -0.850 0.131 RESID 230 (I): 0.227 0.087 -1.264 1.225 0.698 0.318 RESID 231 (D): -0.211 -0.046 -0.559 -0.010 -0.207 0.220 RESID 232 (R): -1.413 0.140 0.333 -0.356 0.466 0.061 RESID 233 (I): 2.625 -0.005 0.097 1.686 -0.927 0.824 RESID 234 (E): -0.214 -0.193 -1.162 0.623 -0.991 0.460 RESID 235 (Y): -0.589 0.151 0.027 -0.488 0.523 0.438 RESID 236 (N): 0.017 0.194 0.208 0.865 1.230 0.422 RESID 237 (V): -0.081 0.111 -0.155 -0.255 -0.088 0.029 RESID 238 (E): 0.606 0.006 -0.384 -0.276 -0.559 0.573 RESID 239 (H): -2.826 0.053 -0.543 0.341 -1.320 0.325 RESID 240 (A): 2.093 0.009 -1.012 0.504 0.326 0.276 RESID 241 (V): -1.219 -0.310 -0.198 0.607 -0.738 0.241 RESID 242 (D): -2.764 -0.439 -0.622 -0.399 -0.361 0.005 RESID 243 (Y): -1.142 -0.167 1.554 0.514 -0.039 -0.676 RESID 244 (V): 0.654 -0.058 -0.542 1.520 -0.651 0.771 RESID 245 (E): -3.004 0.124 0.273 -0.394 -1.198 0.654 RESID 246 (R): 0.289 0.060 -0.005 0.177 0.592 0.340 RESID 247 (A): 1.721 -0.175 0.236 0.361 -0.308 -0.183 RESID 248 (V): ----- 0.447 -1.771 -2.969 1.544 0.033 RESID 249 (S): 1.644 0.394 -1.556 -2.260 1.194 -0.493 RESID 250 (D): 1.399 -0.089 -0.493 -2.297 -0.228 0.612 RESID 251 (T): 3.262 0.025 -1.093 -0.309 0.165 0.325 RESID 252 (K): 0.727 0.229 0.029 -1.823 -0.418 0.063 RESID 253 (K): 4.047 0.235 1.822 -0.411 0.650 0.131 RESID 254 (A): 6.036 -0.235 1.654 1.376 -2.158 0.620 RESID 255 (V): 3.390 -0.025 0.504 0.346 1.319 -0.550 RESID 256 (K): 1.040 -0.160 0.563 0.327 0.012 0.404 RESID 257 (Y): -5.205 -0.185 1.466 0.318 -0.475 -0.450 RESID 258 (Q): 2.086 0.120 1.954 0.684 -1.906 -0.776 RESID 259 (S): 1.620 -0.203 0.083 0.067 -0.399 0.283 RESID 260 (K): 1.827 -0.045 -0.708 -0.537 -0.411 0.103 RESID 261 (A): 2.116 0.075 -0.150 -0.064 0.648 -0.282 RESID 262 (R): 0.683 -0.057 -1.281 -0.124 -0.823 0.333 RESID 263 (R): -0.215 -0.222 -0.746 0.738 -0.731 0.200 RESID 264 (K): 0.961 -0.296 -0.367 1.996 -0.126 0.357 RESID 265 (K): -3.080 -0.151 -0.796 0.393 0.033 0.167 RESID 266 (I): 1.477 -0.158 -0.236 0.671 -0.903 0.601 RESID 267 (M): 1.184 -0.261 1.257 1.724 -1.281 0.483 RESID 268 (I): 2.029 -0.356 -0.080 1.748 -1.193 0.475 RESID 269 (I): -0.226 -0.288 -0.340 2.655 1.035 -0.417 RESID 270 (I): -1.322 -0.170 -0.866 1.180 -0.030 0.826 RESID 271 (C): -1.515 -0.200 -0.298 2.305 -0.515 0.520 RESID 272 (C): -3.522 0.017 -0.428 0.701 -0.518 0.396 RESID 273 (V): 0.759 -0.130 -0.902 -0.072 -0.744 0.393 RESID 274 (I): -2.071 -0.099 0.239 0.955 -0.792 0.487 RESID 275 (L): -0.233 0.091 -0.369 0.537 0.699 0.179 RESID 276 (G): 0.994 ----- -0.985 0.896 ----- 0.921 RESID 277 (I): -1.740 -0.199 1.337 1.389 -0.578 0.366 RESID 278 (I): 1.837 -0.081 0.955 2.023 1.844 0.087 RESID 279 (I): 1.491 -0.039 0.094 1.141 0.520 1.424 RESID 280 (A): 0.487 -0.018 -0.905 0.543 0.485 1.269 RESID 281 (S): -3.668 0.011 -1.636 -0.306 0.498 -0.094 RESID 282 (T): -3.490 0.357 -0.261 -1.969 0.415 -0.244 RESID 283 (I): 2.581 -0.049 -0.307 1.240 0.221 0.293 RESID 284 (G): -1.598 ----- -1.426 1.022 ----- 0.261 RESID 285 (G): -3.840 ----- -0.133 0.812 ----- -0.225 RESID 286 (I): -1.655 -0.154 -1.554 0.203 -0.051 -0.063 RESID 287 (F): -1.875 0.179 -1.568 -1.040 0.631 -0.261 DATA CS_STAT_INFO N RMS: 1.997 ppm Count: 104 Average Difference: -0.020 +/- 2.007 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 111 Average Difference: -0.021 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 106 Average Difference: 0.280 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 107 Average Difference: 0.020 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 0.785 ppm Count: 103 Average Difference: 0.109 +/- 0.781 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 105 Average Difference: -0.197 +/- 0.439 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.503 -0.021 RESID 181 (S): CA 58.334 58.334 58.608 -0.273 RESID 181 (S): CB 63.984 63.984 63.340 0.644 RESID 182 (H): HA 4.692 4.692 4.660 0.032 RESID 182 (H): C 174.586 174.586 175.668 -1.082 RESID 182 (H): CA 55.925 55.925 56.030 -0.105 RESID 182 (H): CB 29.405 29.405 29.460 -0.055 RESID 183 (M): N 121.088 121.088 118.624 2.464 RESID 183 (M): HA 4.445 4.445 3.916 0.529 RESID 183 (M): C 175.545 175.545 175.708 -0.163 RESID 183 (M): CA 55.680 55.680 56.695 -1.015 RESID 183 (M): CB 32.971 32.971 33.024 -0.053 RESID 183 (M): H 8.407 8.407 7.853 0.554 RESID 184 (D): N 121.533 121.533 118.615 2.918 RESID 184 (D): HA 4.610 4.610 4.411 0.199 RESID 184 (D): C 176.262 176.262 175.227 1.035 RESID 184 (D): CA 54.388 54.388 55.609 -1.222 RESID 184 (D): CB 41.339 41.339 40.785 0.554 RESID 184 (D): H 8.274 8.274 8.256 0.018 RESID 185 (S): N 115.983 115.983 113.762 2.221 RESID 185 (S): HA 4.457 4.457 4.414 0.043 RESID 185 (S): C 174.746 174.746 174.395 0.351 RESID 185 (S): CA 58.809 58.809 58.474 0.335 RESID 185 (S): CB 63.859 63.859 64.191 -0.332 RESID 185 (S): H 8.207 8.207 8.357 -0.150 RESID 186 (S): N 118.113 118.113 118.360 -0.247 RESID 186 (S): HA 4.454 4.454 4.103 0.351 RESID 186 (S): C 175.037 175.037 175.758 -0.721 RESID 186 (S): CA 59.085 59.085 61.242 -2.157 RESID 186 (S): CB 63.729 63.729 62.326 1.403 RESID 186 (S): H 8.412 8.412 8.182 0.230 RESID 187 (I): N 122.109 122.109 119.419 2.690 RESID 187 (I): HA 4.100 4.100 4.011 0.089 RESID 187 (I): C 176.356 176.356 176.723 -0.367 RESID 187 (I): CA 62.299 62.299 61.841 0.458 RESID 187 (I): CB 38.038 38.038 38.190 -0.152 RESID 187 (I): H 8.251 8.251 7.944 0.307 RESID 188 (S): N 117.464 117.464 115.468 1.996 RESID 188 (S): HA 4.284 4.284 4.116 0.168 RESID 188 (S): C 175.196 175.196 174.944 0.252 RESID 188 (S): CA 59.718 59.718 59.145 0.573 RESID 188 (S): CB 63.585 63.585 62.995 0.590 RESID 188 (S): H 8.121 8.121 8.377 -0.256 RESID 189 (K): N 122.035 122.035 125.868 -3.833 RESID 189 (K): HA 4.105 4.105 3.999 0.106 RESID 189 (K): C 178.453 178.453 178.058 0.395 RESID 189 (K): CA 58.526 58.526 59.194 -0.668 RESID 189 (K): CB 32.401 32.401 32.498 -0.097 RESID 189 (K): H 8.185 8.185 8.637 -0.452 RESID 190 (Q): N 119.706 119.706 117.793 1.913 RESID 190 (Q): HA 4.156 4.156 3.970 0.186 RESID 190 (Q): C 177.554 177.554 178.142 -0.588 RESID 190 (Q): CA 58.010 58.010 59.184 -1.175 RESID 190 (Q): CB 28.827 28.827 28.038 0.789 RESID 190 (Q): H 8.166 8.166 8.520 -0.354 RESID 191 (A): N 122.733 122.733 120.767 1.966 RESID 191 (A): HA 4.142 4.142 4.076 0.066 RESID 191 (A): C 178.843 178.843 179.948 -1.105 RESID 191 (A): CA 54.410 54.410 54.598 -0.188 RESID 191 (A): CB 18.632 18.632 18.223 0.409 RESID 191 (A): H 8.245 8.245 7.695 0.550 RESID 192 (L): N 117.872 117.872 119.039 -1.167 RESID 192 (L): HA 4.134 4.134 4.062 0.072 RESID 192 (L): C 178.558 178.558 178.917 -0.359 RESID 192 (L): CA 57.246 57.246 57.506 -0.260 RESID 192 (L): CB 41.748 41.748 42.162 -0.414 RESID 192 (L): H 8.054 8.054 7.435 0.619 RESID 193 (S): N 114.424 114.424 113.348 1.076 RESID 193 (S): HA 4.299 4.299 4.158 0.141 RESID 193 (S): C 176.327 176.327 177.205 -0.878 RESID 193 (S): CA 60.659 60.659 61.102 -0.443 RESID 193 (S): CB 63.268 63.268 63.027 0.241 RESID 193 (S): H 8.057 8.057 8.713 -0.656 RESID 194 (E): N 121.340 121.340 122.668 -1.328 RESID 194 (E): HA 4.230 4.230 3.928 0.302 RESID 194 (E): C 178.155 178.155 178.426 -0.271 RESID 194 (E): CA 58.121 58.121 59.819 -1.698 RESID 194 (E): CB 29.206 29.206 29.253 -0.047 RESID 194 (E): H 8.039 8.039 8.343 -0.304 RESID 195 (I): N 119.134 119.134 119.767 -0.633 RESID 195 (I): HA 3.832 3.832 3.842 -0.010 RESID 195 (I): C 177.279 177.279 177.468 -0.189 RESID 195 (I): CA 63.991 63.991 63.826 0.165 RESID 195 (I): CB 37.968 37.968 38.136 -0.168 RESID 195 (I): H 7.918 7.918 7.731 0.187 RESID 196 (E): N 119.823 119.823 119.834 -0.011 RESID 196 (E): HA 4.111 4.111 4.031 0.080 RESID 196 (E): C 178.239 178.239 177.786 0.453 RESID 196 (E): CA 58.518 58.518 58.653 -0.135 RESID 196 (E): CB 29.353 29.353 28.873 0.480 RESID 196 (E): H 8.159 8.159 8.502 -0.343 RESID 197 (T): N 112.638 112.638 112.758 -0.120 RESID 197 (T): HA 4.193 4.193 4.258 -0.065 RESID 197 (T): C 175.843 175.843 176.842 -0.999 RESID 197 (T): CA 64.214 64.214 65.273 -1.059 RESID 197 (T): CB 69.353 69.353 68.503 0.850 RESID 197 (T): H 7.976 7.976 7.804 0.172 RESID 198 (R): N 120.624 120.624 120.739 -0.115 RESID 198 (R): HA 4.492 4.492 4.163 0.329 RESID 198 (R): C 176.678 176.678 177.385 -0.707 RESID 198 (R): CA 56.393 56.393 58.298 -1.905 RESID 198 (R): CB 29.911 29.911 29.977 -0.066 RESID 198 (R): H 7.891 7.891 8.244 -0.353 RESID 199 (H): N 118.587 118.587 116.055 2.532 RESID 199 (H): HA 4.540 4.540 4.730 -0.190 RESID 199 (H): C 175.801 175.801 176.847 -1.046 RESID 199 (H): CA 57.741 57.741 58.187 -0.446 RESID 199 (H): CB 28.876 28.876 31.660 -2.784 RESID 199 (H): H 8.004 8.004 7.541 0.463 RESID 200 (S): N 115.289 115.289 116.472 -1.183 RESID 200 (S): HA 4.170 4.170 3.794 0.376 RESID 200 (S): C 176.444 176.444 176.740 -0.296 RESID 200 (S): CA 61.444 61.444 62.374 -0.930 RESID 200 (S): CB 62.952 62.952 62.802 0.150 RESID 200 (S): H 8.501 8.501 8.598 -0.097 RESID 201 (E): N 122.331 122.331 120.403 1.928 RESID 201 (E): HA 4.174 4.174 3.983 0.191 RESID 201 (E): C 178.089 178.089 178.893 -0.804 RESID 201 (E): CA 58.783 58.783 59.285 -0.502 RESID 201 (E): CB 28.655 28.655 29.191 -0.536 RESID 201 (E): H 8.724 8.724 7.744 0.980 RESID 202 (I): N 119.106 119.106 120.136 -1.030 RESID 202 (I): HA 3.789 3.789 3.652 0.137 RESID 202 (I): C 177.324 177.324 178.153 -0.829 RESID 202 (I): CA 64.184 64.184 64.764 -0.580 RESID 202 (I): CB 37.524 37.524 37.550 -0.026 RESID 202 (I): H 7.975 7.975 7.610 0.365 RESID 203 (I): N 119.885 119.885 119.199 0.686 RESID 203 (I): HA 3.836 3.836 3.586 0.250 RESID 203 (I): C 178.007 178.007 178.252 -0.245 RESID 203 (I): CA 63.751 63.751 63.143 0.608 RESID 203 (I): CB 37.353 37.353 35.846 1.507 RESID 203 (I): H 7.705 7.705 7.432 0.273 RESID 204 (K): N 119.918 119.918 120.443 -0.525 RESID 204 (K): HA 4.160 4.160 3.980 0.180 RESID 204 (K): C 179.452 179.452 179.314 0.138 RESID 204 (K): CA 59.072 59.072 59.751 -0.679 RESID 204 (K): CB 32.297 32.297 32.169 0.128 RESID 204 (K): H 7.602 7.602 8.025 -0.423 RESID 205 (L): N 120.968 120.968 120.449 0.519 RESID 205 (L): HA 4.143 4.143 3.900 0.243 RESID 205 (L): C 178.426 178.426 179.319 -0.893 RESID 205 (L): CA 57.684 57.684 58.245 -0.561 RESID 205 (L): CB 41.765 41.765 41.412 0.353 RESID 205 (L): H 8.002 8.002 8.490 -0.488 RESID 206 (E): N 118.707 118.707 118.620 0.087 RESID 206 (E): HA 3.822 3.822 3.901 -0.079 RESID 206 (E): C 178.165 178.165 179.362 -1.197 RESID 206 (E): CA 60.003 60.003 59.495 0.508 RESID 206 (E): CB 28.634 28.634 29.156 -0.522 RESID 206 (E): H 8.499 8.499 7.834 0.665 RESID 207 (N): N 116.838 116.838 118.208 -1.370 RESID 207 (N): HA 4.505 4.505 4.485 0.020 RESID 207 (N): C 177.590 177.590 178.023 -0.433 RESID 207 (N): CA 55.969 55.969 56.127 -0.158 RESID 207 (N): CB 38.386 38.386 38.425 -0.039 RESID 207 (N): H 8.361 8.361 8.047 0.314 RESID 208 (S): N 116.901 116.901 116.484 0.417 RESID 208 (S): HA 4.383 4.383 4.229 0.154 RESID 208 (S): C 175.599 175.599 176.481 -0.882 RESID 208 (S): CA 62.212 62.212 61.481 0.731 RESID 208 (S): CB 63.469 63.469 63.130 0.339 RESID 208 (S): H 8.095 8.095 8.651 -0.556 RESID 209 (I): N 120.945 120.945 121.726 -0.781 RESID 209 (I): HA 3.782 3.782 3.882 -0.100 RESID 209 (I): C 177.524 177.524 177.511 0.013 RESID 209 (I): CA 64.398 64.398 64.150 0.248 RESID 209 (I): CB 37.161 37.161 37.984 -0.823 RESID 209 (I): H 8.060 8.060 7.759 0.301 RESID 210 (R): N 120.846 120.846 118.856 1.990 RESID 210 (R): HA 3.996 3.996 4.184 -0.188 RESID 210 (R): C 178.482 178.482 178.717 -0.235 RESID 210 (R): CA 59.779 59.779 59.335 0.444 RESID 210 (R): CB 29.646 29.646 30.197 -0.551 RESID 210 (R): H 8.074 8.074 7.560 0.514 RESID 211 (E): N 118.024 118.024 120.305 -2.281 RESID 211 (E): HA 4.189 4.189 4.268 -0.079 RESID 211 (E): C 179.010 179.010 178.671 0.339 RESID 211 (E): CA 58.833 58.833 59.107 -0.274 RESID 211 (E): CB 28.961 28.961 29.927 -0.966 RESID 211 (E): H 8.035 8.035 8.423 -0.388 RESID 212 (L): N 119.851 119.851 119.091 0.760 RESID 212 (L): HA 4.195 4.195 4.010 0.185 RESID 212 (L): C 177.894 177.894 179.103 -1.209 RESID 212 (L): CA 57.187 57.187 57.744 -0.557 RESID 212 (L): CB 41.907 41.907 41.464 0.444 RESID 212 (L): H 8.082 8.082 7.840 0.242 RESID 213 (H): N 117.539 117.539 118.357 -0.818 RESID 213 (H): HA 4.072 4.072 4.145 -0.073 RESID 213 (H): C 176.235 176.235 177.384 -1.149 RESID 213 (H): CA 60.076 60.076 59.807 0.269 RESID 213 (H): CB 28.658 28.658 29.341 -0.683 RESID 213 (H): H 8.393 8.393 7.828 0.565 RESID 214 (D): N 119.438 119.438 119.432 0.006 RESID 214 (D): HA 4.318 4.318 3.965 0.353 RESID 214 (D): C 177.999 177.999 178.835 -0.836 RESID 214 (D): CA 57.348 57.348 56.819 0.528 RESID 214 (D): CB 39.758 39.758 40.816 -1.058 RESID 214 (D): H 8.506 8.506 7.576 0.930 RESID 215 (M): N 119.774 119.774 119.355 0.419 RESID 215 (M): HA 4.229 4.229 4.046 0.183 RESID 215 (M): C 178.255 178.255 178.450 -0.195 RESID 215 (M): CA 58.675 58.675 58.336 0.339 RESID 215 (M): CB 32.770 32.770 31.888 0.882 RESID 215 (M): H 8.097 8.097 8.036 0.061 RESID 216 (F): N 118.344 118.344 120.413 -2.069 RESID 216 (F): HA 4.246 4.246 4.047 0.199 RESID 216 (F): C 177.330 177.330 177.418 -0.088 RESID 216 (F): CA 61.052 61.052 61.860 -0.808 RESID 216 (F): CB 38.761 38.761 38.702 0.059 RESID 216 (F): H 8.257 8.257 8.381 -0.124 RESID 217 (M): N 117.467 117.467 115.002 2.465 RESID 217 (M): HA 4.229 4.229 4.264 -0.035 RESID 217 (M): C 178.469 178.469 177.482 0.987 RESID 217 (M): CA 57.564 57.564 57.536 0.028 RESID 217 (M): CB 30.952 30.952 31.779 -0.827 RESID 217 (M): H 8.094 8.094 8.247 -0.153 RESID 218 (D): N 119.458 119.458 120.494 -1.036 RESID 218 (D): HA 4.508 4.508 4.466 0.042 RESID 218 (D): C 178.501 178.501 178.745 -0.244 RESID 218 (D): CA 56.393 56.393 56.591 -0.198 RESID 218 (D): CB 40.027 40.027 41.082 -1.055 RESID 218 (D): H 8.007 8.007 7.936 0.071 RESID 219 (M): N 119.113 119.113 119.700 -0.587 RESID 219 (M): HA 4.185 4.185 3.981 0.204 RESID 219 (M): C 177.469 177.469 177.347 0.122 RESID 219 (M): CA 57.982 57.982 58.636 -0.654 RESID 219 (M): CB 32.437 32.437 32.182 0.255 RESID 219 (M): H 8.013 8.013 8.486 -0.473 RESID 220 (A): N 121.361 121.361 121.871 -0.510 RESID 220 (A): HA 3.911 3.911 3.952 -0.041 RESID 220 (A): C 179.099 179.099 179.677 -0.578 RESID 220 (A): CA 55.165 55.165 54.717 0.448 RESID 220 (A): CB 18.042 18.042 17.973 0.069 RESID 220 (A): H 8.349 8.349 7.708 0.641 RESID 221 (M): N 114.957 114.957 118.107 -3.150 RESID 221 (M): HA 4.245 4.245 4.340 -0.095 RESID 221 (M): C 178.381 178.381 178.599 -0.218 RESID 221 (M): CA 57.652 57.652 58.972 -1.320 RESID 221 (M): CB 32.256 32.256 32.435 -0.179 RESID 221 (M): H 7.872 7.872 8.324 -0.452 RESID 222 (L): N 120.635 120.635 118.505 2.130 RESID 222 (L): HA 4.198 4.198 4.015 0.183 RESID 222 (L): C 178.808 178.808 179.177 -0.369 RESID 222 (L): CA 57.339 57.339 57.502 -0.163 RESID 222 (L): CB 42.080 42.080 41.041 1.039 RESID 222 (L): H 7.777 7.777 7.998 -0.221 RESID 223 (V): N 116.988 116.988 118.219 -1.231 RESID 223 (V): HA 3.782 3.782 3.569 0.213 RESID 223 (V): C 177.088 177.088 177.654 -0.566 RESID 223 (V): CA 64.764 64.764 66.549 -1.785 RESID 223 (V): CB 31.934 31.934 31.384 0.550 RESID 223 (V): H 7.858 7.858 7.853 0.005 RESID 224 (E): N 118.582 118.582 117.971 0.611 RESID 224 (E): HA 4.133 4.133 4.158 -0.025 RESID 224 (E): C 177.274 177.274 178.399 -1.125 RESID 224 (E): CA 57.739 57.739 58.645 -0.906 RESID 224 (E): CB 28.961 28.961 29.410 -0.449 RESID 224 (E): H 8.081 8.081 7.696 0.385 RESID 225 (S): N 113.004 113.004 115.520 -2.516 RESID 225 (S): HA 4.498 4.498 4.415 0.083 RESID 225 (S): C 174.990 174.990 176.212 -1.222 RESID 225 (S): CA 59.224 59.224 60.719 -1.495 RESID 225 (S): CB 63.845 63.845 64.101 -0.256 RESID 225 (S): H 7.871 7.871 7.978 -0.107 RESID 226 (Q): N 121.028 121.028 120.557 0.471 RESID 226 (Q): HA 4.487 4.487 4.411 0.076 RESID 226 (Q): C 176.567 176.567 177.934 -1.367 RESID 226 (Q): CA 55.489 55.489 55.360 0.129 RESID 226 (Q): CB 28.198 28.198 27.723 0.475 RESID 226 (Q): H 8.023 8.023 7.818 0.205 RESID 227 (G): N 108.578 108.578 109.723 -1.145 RESID 227 (G): C 175.181 175.181 175.162 0.019 RESID 227 (G): CA 47.163 47.163 46.731 0.432 RESID 227 (G): H 8.227 8.227 8.690 -0.463 RESID 228 (E): N 120.335 120.335 120.943 -0.608 RESID 228 (E): HA 4.240 4.240 3.932 0.308 RESID 228 (E): C 178.110 178.110 178.691 -0.581 RESID 228 (E): CA 58.371 58.371 58.924 -0.553 RESID 228 (E): CB 29.022 29.022 29.325 -0.303 RESID 228 (E): H 8.439 8.439 7.740 0.699 RESID 229 (M): N 118.999 118.999 117.960 1.039 RESID 229 (M): HA 4.264 4.264 4.300 -0.036 RESID 229 (M): C 177.966 177.966 177.877 0.089 RESID 229 (M): CA 57.836 57.836 58.643 -0.807 RESID 229 (M): CB 32.542 32.542 33.365 -0.823 RESID 229 (M): H 8.063 8.063 8.327 -0.264 RESID 230 (I): N 118.926 118.926 119.926 -1.000 RESID 230 (I): HA 3.724 3.724 3.640 0.084 RESID 230 (I): C 177.199 177.199 177.429 -0.230 RESID 230 (I): CA 64.318 64.318 64.067 0.251 RESID 230 (I): CB 36.634 36.634 37.839 -1.205 RESID 230 (I): H 8.094 8.094 7.333 0.761 RESID 231 (D): N 120.142 120.142 119.300 0.842 RESID 231 (D): HA 4.402 4.402 4.495 -0.093 RESID 231 (D): C 178.376 178.376 177.859 0.517 RESID 231 (D): CA 57.251 57.251 56.358 0.893 RESID 231 (D): CB 40.576 40.576 41.158 -0.582 RESID 231 (D): H 8.017 8.017 7.777 0.240 RESID 232 (R): N 118.772 118.772 119.793 -1.021 RESID 232 (R): HA 4.182 4.182 4.047 0.135 RESID 232 (R): C 179.319 179.319 179.053 0.266 RESID 232 (R): CA 58.325 58.325 59.045 -0.721 RESID 232 (R): CB 29.957 29.957 29.760 0.197 RESID 232 (R): H 7.867 7.867 8.226 -0.359 RESID 233 (I): N 121.049 121.049 118.150 2.899 RESID 233 (I): HA 3.782 3.782 3.864 -0.082 RESID 233 (I): C 177.345 177.345 176.878 0.467 RESID 233 (I): CA 65.316 65.316 63.529 1.787 RESID 233 (I): CB 36.915 36.915 38.011 -1.096 RESID 233 (I): H 8.350 8.350 7.538 0.812 RESID 234 (E): N 119.447 119.447 120.307 -0.860 RESID 234 (E): HA 3.838 3.838 3.957 -0.119 RESID 234 (E): C 177.650 177.650 178.726 -1.076 RESID 234 (E): CA 59.954 59.954 59.532 0.422 RESID 234 (E): CB 28.443 28.443 29.567 -1.123 RESID 234 (E): H 8.631 8.631 7.515 1.116 RESID 235 (Y): N 118.498 118.498 119.903 -1.405 RESID 235 (Y): HA 4.268 4.268 4.147 0.121 RESID 235 (Y): C 177.696 177.696 177.407 0.289 RESID 235 (Y): CA 60.773 60.773 60.782 -0.009 RESID 235 (Y): CB 38.560 38.560 38.172 0.388 RESID 235 (Y): H 8.256 8.256 8.411 -0.155 RESID 236 (N): N 117.951 117.951 118.184 -0.233 RESID 236 (N): HA 4.470 4.470 4.154 0.316 RESID 236 (N): C 177.240 177.240 177.144 0.096 RESID 236 (N): CA 56.520 56.520 56.420 0.100 RESID 236 (N): CB 39.307 39.307 38.239 1.068 RESID 236 (N): H 8.006 8.006 7.565 0.441 RESID 237 (V): N 120.125 120.125 119.840 0.285 RESID 237 (V): HA 3.644 3.644 3.470 0.174 RESID 237 (V): C 177.249 177.249 177.447 -0.198 RESID 237 (V): CA 66.947 66.947 67.263 -0.316 RESID 237 (V): CB 31.552 31.552 31.436 0.116 RESID 237 (V): H 8.610 8.610 8.344 0.266 RESID 238 (E): N 118.970 118.970 118.042 0.928 RESID 238 (E): HA 3.847 3.847 3.797 0.050 RESID 238 (E): C 178.608 178.608 179.004 -0.396 RESID 238 (E): CA 59.901 59.901 59.927 -0.026 RESID 238 (E): CB 28.611 28.611 28.700 -0.089 RESID 238 (E): H 8.418 8.418 8.057 0.361 RESID 239 (H): N 115.486 115.486 118.105 -2.619 RESID 239 (H): HA 4.426 4.426 4.196 0.230 RESID 239 (H): C 176.835 176.835 177.107 -0.272 RESID 239 (H): CA 58.269 58.269 59.725 -1.456 RESID 239 (H): CB 28.448 28.448 29.853 -1.405 RESID 239 (H): H 7.990 7.990 7.293 0.697 RESID 240 (A): N 123.105 123.105 120.518 2.587 RESID 240 (A): HA 4.162 4.162 4.093 0.069 RESID 240 (A): C 178.613 178.613 180.195 -1.582 RESID 240 (A): CA 55.386 55.386 54.770 0.616 RESID 240 (A): CB 18.592 18.592 18.205 0.387 RESID 240 (A): H 8.147 8.147 7.707 0.440 RESID 241 (V): N 117.142 117.142 119.465 -2.323 RESID 241 (V): HA 3.505 3.505 3.548 -0.043 RESID 241 (V): C 177.530 177.530 177.212 0.318 RESID 241 (V): CA 66.823 66.823 67.116 -0.293 RESID 241 (V): CB 31.286 31.286 32.107 -0.821 RESID 241 (V): H 8.273 8.273 8.140 0.133 RESID 242 (D): N 118.787 118.787 120.449 -1.662 RESID 242 (D): HA 4.334 4.334 4.193 0.141 RESID 242 (D): C 178.056 178.056 178.009 0.047 RESID 242 (D): CA 57.492 57.492 57.841 -0.349 RESID 242 (D): CB 40.844 40.844 40.797 0.048 RESID 242 (D): H 7.979 7.979 8.223 -0.244 RESID 243 (Y): N 118.780 118.780 119.430 -0.650 RESID 243 (Y): HA 4.053 4.053 4.070 -0.017 RESID 243 (Y): C 178.107 178.107 177.903 0.204 RESID 243 (Y): CA 61.771 61.771 61.789 -0.018 RESID 243 (Y): CB 38.716 38.716 38.664 0.051 RESID 243 (Y): H 7.899 7.899 7.867 0.032 RESID 244 (V): N 118.576 118.576 118.343 0.233 RESID 244 (V): HA 3.515 3.515 3.518 -0.003 RESID 244 (V): C 177.290 177.290 177.978 -0.688 RESID 244 (V): CA 66.748 66.748 66.730 0.018 RESID 244 (V): CB 31.458 31.458 31.062 0.396 RESID 244 (V): H 8.168 8.168 7.647 0.521 RESID 245 (E): N 118.259 118.259 119.258 -0.999 RESID 245 (E): HA 3.859 3.859 3.833 0.026 RESID 245 (E): C 178.882 178.882 178.782 0.100 RESID 245 (E): CA 59.836 59.836 60.018 -0.182 RESID 245 (E): CB 28.159 28.159 29.337 -1.178 RESID 245 (E): H 8.660 8.660 8.547 0.113 RESID 246 (R): N 118.067 118.067 117.833 0.234 RESID 246 (R): HA 4.025 4.025 3.994 0.031 RESID 246 (R): C 177.943 177.943 178.098 -0.155 RESID 246 (R): CA 58.811 58.811 58.629 0.182 RESID 246 (R): CB 30.026 30.026 30.036 -0.010 RESID 246 (R): H 7.939 7.939 7.749 0.190 RESID 247 (A): N 121.118 121.118 121.250 -0.132 RESID 247 (A): HA 4.130 4.130 4.145 -0.015 RESID 247 (A): C 179.284 179.284 179.255 0.029 RESID 247 (A): CA 54.422 54.422 54.248 0.174 RESID 247 (A): CB 18.630 18.630 18.458 0.172 RESID 247 (A): H 7.864 7.864 7.795 0.069 RESID 248 (V): HA 4.133 4.133 3.629 0.504 RESID 248 (V): C 176.226 176.226 178.399 -2.173 RESID 248 (V): CA 62.809 62.809 66.017 -3.208 RESID 248 (V): CB 32.530 32.530 31.814 0.716 RESID 248 (V): H 7.795 7.795 8.342 -0.547 RESID 249 (S): N 115.834 115.834 115.109 0.725 RESID 249 (S): HA 4.388 4.388 4.050 0.338 RESID 249 (S): C 174.487 174.487 175.857 -1.370 RESID 249 (S): CA 59.228 59.228 61.443 -2.215 RESID 249 (S): CB 63.749 63.749 62.991 0.758 RESID 249 (S): H 7.763 7.763 8.036 -0.273 RESID 250 (D): N 121.506 121.506 118.704 2.802 RESID 250 (D): HA 4.386 4.386 4.470 -0.084 RESID 250 (D): C 177.084 177.084 177.440 -0.356 RESID 250 (D): CA 54.533 54.533 56.271 -1.738 RESID 250 (D): CB 41.098 41.098 40.780 0.318 RESID 250 (D): H 8.323 8.323 7.851 0.472 RESID 251 (T): N 114.645 114.645 114.225 0.420 RESID 251 (T): HA 4.194 4.194 4.237 -0.043 RESID 251 (T): C 175.317 175.317 175.419 -0.102 RESID 251 (T): CA 63.430 63.430 64.642 -1.212 RESID 251 (T): CB 69.285 69.285 69.287 -0.002 RESID 251 (T): H 8.037 8.037 7.942 0.095 RESID 252 (K): N 121.703 121.703 120.176 1.527 RESID 252 (K): HA 4.192 4.192 4.303 -0.111 RESID 252 (K): C 177.074 177.074 176.537 0.537 RESID 252 (K): CA 57.401 57.401 56.574 0.827 RESID 252 (K): CB 32.143 32.143 33.057 -0.914 RESID 252 (K): H 8.234 8.234 7.825 0.409 RESID 253 (K): N 119.499 119.499 114.445 5.054 RESID 253 (K): HA 4.213 4.213 3.982 0.231 RESID 253 (K): C 176.337 176.337 175.147 1.190 RESID 253 (K): CA 57.015 57.015 57.436 -0.421 RESID 253 (K): CB 32.840 32.840 31.087 1.753 RESID 253 (K): H 7.880 7.880 8.565 -0.685 RESID 254 (A): N 123.231 123.231 120.406 2.825 RESID 254 (A): HA 4.285 4.285 4.281 0.004 RESID 254 (A): C 177.856 177.856 178.282 -0.426 RESID 254 (A): CA 52.979 52.979 52.205 0.774 RESID 254 (A): CB 19.004 19.004 19.578 -0.574 RESID 254 (A): H 8.020 8.020 7.728 0.292 RESID 255 (V): N 117.933 117.933 120.097 -2.164 RESID 255 (V): HA 4.008 4.008 3.798 0.210 RESID 255 (V): C 176.379 176.379 176.137 0.242 RESID 255 (V): CA 62.951 62.951 64.171 -1.220 RESID 255 (V): CB 32.572 32.572 31.741 0.831 RESID 255 (V): H 7.882 7.882 8.124 -0.242 RESID 256 (K): N 122.825 122.825 118.632 4.193 RESID 256 (K): HA 4.188 4.188 4.034 0.154 RESID 256 (K): C 176.537 176.537 174.948 1.589 RESID 256 (K): CA 57.037 57.037 57.052 -0.015 RESID 256 (K): CB 32.665 32.665 31.020 1.645 RESID 256 (K): H 8.109 8.109 8.272 -0.163 RESID 257 (Y): N 119.393 119.393 120.303 -0.910 RESID 257 (Y): HA 4.529 4.529 4.560 -0.031 RESID 257 (Y): C 175.850 175.850 175.084 0.766 RESID 257 (Y): CA 58.124 58.124 57.197 0.927 RESID 257 (Y): CB 38.603 38.603 39.896 -1.293 RESID 257 (Y): H 7.921 7.921 7.919 0.002 RESID 258 (Q): N 120.883 120.883 123.775 -2.892 RESID 258 (Q): HA 4.276 4.276 3.910 0.366 RESID 258 (Q): C 176.209 176.209 174.150 2.059 RESID 258 (Q): CA 56.411 56.411 56.130 0.281 RESID 258 (Q): CB 29.223 29.223 27.741 1.482 RESID 258 (Q): H 8.122 8.122 8.495 -0.373 RESID 259 (S): N 116.610 116.610 117.488 -0.878 RESID 259 (S): HA 4.401 4.401 4.541 -0.140 RESID 259 (S): C 175.485 175.485 174.047 1.438 RESID 259 (S): CA 58.908 58.908 57.294 1.614 RESID 259 (S): CB 63.212 63.212 65.312 -2.100 RESID 259 (S): H 8.243 8.243 7.704 0.539 RESID 260 (K): N 123.792 123.792 120.875 2.917 RESID 260 (K): HA 4.155 4.155 4.268 -0.113 RESID 260 (K): C 177.812 177.812 178.416 -0.604 RESID 260 (K): CA 58.295 58.295 57.776 0.519 RESID 260 (K): CB 31.823 31.823 32.427 -0.604 RESID 260 (K): H 8.459 8.459 8.662 -0.203 RESID 261 (A): N 122.222 122.222 122.473 -0.251 RESID 261 (A): HA 4.190 4.190 4.125 0.065 RESID 261 (A): C 179.093 179.093 179.609 -0.516 RESID 261 (A): CA 54.348 54.348 54.562 -0.214 RESID 261 (A): CB 18.713 18.713 17.963 0.750 RESID 261 (A): H 8.127 8.127 8.496 -0.369 RESID 262 (R): N 119.361 119.361 117.986 1.375 RESID 262 (R): HA 4.044 4.044 4.118 -0.074 RESID 262 (R): C 177.637 177.637 179.115 -1.478 RESID 262 (R): CA 58.982 58.982 58.979 0.003 RESID 262 (R): CB 29.255 29.255 29.638 -0.383 RESID 262 (R): H 7.981 7.981 8.256 -0.275 RESID 263 (R): N 118.635 118.635 118.954 -0.319 RESID 263 (R): HA 3.881 3.881 4.230 -0.349 RESID 263 (R): C 177.705 177.705 178.926 -1.221 RESID 263 (R): CA 59.421 59.421 57.818 1.603 RESID 263 (R): CB 29.195 29.195 29.788 -0.593 RESID 263 (R): H 8.134 8.134 7.833 0.301 RESID 264 (K): N 118.667 118.667 119.517 -0.850 RESID 264 (K): HA 3.953 3.953 4.211 -0.258 RESID 264 (K): C 177.731 177.731 178.150 -0.419 RESID 264 (K): CA 59.864 59.864 57.461 2.403 RESID 264 (K): CB 32.175 32.175 32.098 0.077 RESID 264 (K): H 7.935 7.935 8.359 -0.424 RESID 265 (K): N 117.648 117.648 120.358 -2.710 RESID 265 (K): HA 3.873 3.873 4.050 -0.177 RESID 265 (K): C 178.066 178.066 178.740 -0.674 RESID 265 (K): CA 60.158 60.158 59.272 0.887 RESID 265 (K): CB 32.371 32.371 31.979 0.392 RESID 265 (K): H 7.796 7.796 7.525 0.271 RESID 266 (I): N 117.163 117.163 119.967 -2.804 RESID 266 (I): HA 3.583 3.583 3.709 -0.126 RESID 266 (I): C 177.318 177.318 177.945 -0.627 RESID 266 (I): CA 65.301 65.301 65.388 -0.087 RESID 266 (I): CB 36.677 36.677 38.172 -1.495 RESID 266 (I): H 8.130 8.130 7.602 0.528 RESID 267 (M): N 118.117 118.117 117.472 0.645 RESID 267 (M): HA 4.017 4.017 4.171 -0.154 RESID 267 (M): C 178.209 178.209 177.454 0.755 RESID 267 (M): CA 59.376 59.376 58.641 0.735 RESID 267 (M): CB 31.688 31.688 32.752 -1.064 RESID 267 (M): H 8.254 8.254 7.434 0.820 RESID 268 (I): N 119.181 119.181 119.928 -0.747 RESID 268 (I): HA 3.564 3.564 3.821 -0.257 RESID 268 (I): C 177.990 177.990 177.916 0.074 RESID 268 (I): CA 66.043 66.043 63.844 2.199 RESID 268 (I): CB 37.361 37.361 37.956 -0.595 RESID 268 (I): H 8.283 8.283 7.654 0.629 RESID 269 (I): N 120.276 120.276 120.499 -0.223 RESID 269 (I): HA 3.547 3.547 3.704 -0.157 RESID 269 (I): C 177.703 177.703 178.017 -0.314 RESID 269 (I): CA 66.263 66.263 65.683 0.580 RESID 269 (I): CB 37.391 37.391 38.014 -0.624 RESID 269 (I): H 8.194 8.194 8.590 -0.396 RESID 270 (I): N 118.447 118.447 119.719 -1.272 RESID 270 (I): HA 3.518 3.518 3.700 -0.182 RESID 270 (I): C 177.667 177.667 178.397 -0.730 RESID 270 (I): CA 66.082 66.082 64.525 1.557 RESID 270 (I): CB 37.342 37.342 36.595 0.747 RESID 270 (I): H 8.563 8.563 7.800 0.763 RESID 271 (C): N 116.817 116.817 119.117 -2.300 RESID 271 (C): HA 3.974 3.974 4.279 -0.305 RESID 271 (C): C 176.414 176.414 176.453 -0.039 RESID 271 (C): CA 64.957 64.957 61.704 3.253 RESID 271 (C): CB 26.969 26.969 26.987 -0.018 RESID 271 (C): H 8.247 8.247 7.986 0.261 RESID 272 (C): N 116.793 116.793 119.447 -2.654 RESID 272 (C): HA 3.992 3.992 4.067 -0.075 RESID 272 (C): C 176.377 176.377 176.658 -0.281 RESID 272 (C): CA 64.853 64.853 64.233 0.620 RESID 272 (C): CB 26.896 26.896 27.887 -0.991 RESID 272 (C): H 8.268 8.268 8.121 0.147 RESID 273 (V): N 119.529 119.529 119.116 0.413 RESID 273 (V): HA 3.508 3.508 3.726 -0.218 RESID 273 (V): C 177.196 177.196 177.363 -0.167 RESID 273 (V): CA 66.849 66.849 65.796 1.053 RESID 273 (V): CB 31.230 31.230 31.454 -0.224 RESID 273 (V): H 8.281 8.281 7.966 0.315 RESID 274 (I): N 118.463 118.463 120.396 -1.933 RESID 274 (I): HA 3.539 3.539 3.861 -0.322 RESID 274 (I): C 177.642 177.642 177.754 -0.112 RESID 274 (I): CA 65.645 65.645 63.648 1.997 RESID 274 (I): CB 36.918 36.918 37.300 -0.382 RESID 274 (I): H 8.187 8.187 7.221 0.966 RESID 275 (L): N 118.477 118.477 119.786 -1.309 RESID 275 (L): HA 3.965 3.965 4.087 -0.122 RESID 275 (L): C 178.758 178.758 178.038 0.720 RESID 275 (L): CA 58.358 58.358 58.383 -0.025 RESID 275 (L): CB 41.568 41.568 40.512 1.056 RESID 275 (L): H 8.348 8.348 7.946 0.402 RESID 276 (G): N 106.439 106.439 106.902 -0.463 RESID 276 (G): C 174.680 174.680 175.878 -1.198 RESID 276 (G): CA 47.573 47.573 46.739 0.835 RESID 276 (G): H 8.625 8.625 7.534 1.091 RESID 277 (I): N 121.388 121.388 123.179 -1.791 RESID 277 (I): HA 3.635 3.635 3.799 -0.164 RESID 277 (I): C 178.896 178.896 177.960 0.936 RESID 277 (I): CA 65.852 65.852 62.245 3.607 RESID 277 (I): CB 37.514 37.514 37.040 0.474 RESID 277 (I): H 8.432 8.432 7.177 1.255 RESID 278 (I): N 122.150 122.150 119.931 2.219 RESID 278 (I): HA 3.583 3.583 3.508 0.075 RESID 278 (I): C 179.111 179.111 177.937 1.174 RESID 278 (I): CA 66.047 66.047 65.868 0.178 RESID 278 (I): CB 37.667 37.667 37.406 0.262 RESID 278 (I): H 8.409 8.409 8.270 0.139 RESID 279 (I): N 121.749 121.749 120.210 1.539 RESID 279 (I): HA 3.571 3.571 3.617 -0.046 RESID 279 (I): C 177.834 177.834 178.058 -0.224 RESID 279 (I): CA 66.021 66.021 65.626 0.395 RESID 279 (I): CB 37.514 37.514 37.926 -0.412 RESID 279 (I): H 8.880 8.880 7.290 1.590 RESID 280 (A): N 121.381 121.381 120.632 0.749 RESID 280 (A): HA 3.922 3.922 3.902 0.020 RESID 280 (A): C 179.122 179.122 178.864 0.258 RESID 280 (A): CA 55.524 55.524 54.938 0.585 RESID 280 (A): CB 18.533 18.533 18.137 0.396 RESID 280 (A): H 8.828 8.828 7.564 1.264 RESID 281 (S): N 110.877 110.877 113.861 -2.984 RESID 281 (S): HA 4.189 4.189 4.208 -0.019 RESID 281 (S): C 175.311 175.311 176.937 -1.626 RESID 281 (S): CA 61.913 61.913 61.594 0.319 RESID 281 (S): CB 63.680 63.680 63.521 0.159 RESID 281 (S): H 8.223 8.223 8.082 0.141 RESID 282 (T): N 114.883 114.883 116.975 -2.092 RESID 282 (T): HA 4.222 4.222 3.821 0.401 RESID 282 (T): C 176.463 176.463 176.890 -0.427 RESID 282 (T): CA 64.916 64.916 65.556 -0.641 RESID 282 (T): CB 69.227 69.227 68.695 0.532 RESID 282 (T): H 7.854 7.854 8.038 -0.184 RESID 283 (I): N 119.990 119.990 118.789 1.201 RESID 283 (I): HA 4.060 4.060 4.082 -0.022 RESID 283 (I): C 176.934 176.934 177.273 -0.339 RESID 283 (I): CA 63.229 63.229 61.888 1.341 RESID 283 (I): CB 37.993 37.993 37.713 0.280 RESID 283 (I): H 8.222 8.222 7.929 0.293 RESID 284 (G): N 106.405 106.405 108.754 -2.349 RESID 284 (G): C 174.100 174.100 175.524 -1.424 RESID 284 (G): CA 46.073 46.073 45.157 0.916 RESID 284 (G): H 8.116 8.116 8.158 -0.042 RESID 285 (G): N 106.212 106.212 108.900 -2.688 RESID 285 (G): C 175.550 175.550 174.939 0.611 RESID 285 (G): CA 46.052 46.052 45.029 1.022 RESID 285 (G): H 7.845 7.845 7.927 -0.082 RESID 286 (I): N 117.370 117.370 118.910 -1.540 RESID 286 (I): HA 3.849 3.849 3.886 -0.037 RESID 286 (I): C 175.376 175.376 177.018 -1.642 RESID 286 (I): CA 63.071 63.071 63.319 -0.248 RESID 286 (I): CB 38.006 38.006 38.209 -0.203 RESID 286 (I): H 7.720 7.720 7.514 0.206 RESID 287 (F): N 117.041 117.041 119.012 -1.971 RESID 287 (F): HA 4.708 4.708 4.467 0.241 RESID 287 (F): C 175.096 175.096 176.682 -1.586 RESID 287 (F): CA 57.297 57.297 57.751 -0.454 RESID 287 (F): CB 39.358 39.358 38.902 0.456 RESID 287 (F): H 8.079 8.079 8.310 -0.231 N HA C CA CB H RESID 182 (H): ----- 0.032 -1.082 -0.105 -0.055 ----- RESID 183 (M): 2.464 0.529 -0.163 -1.015 -0.053 0.554 RESID 184 (D): 2.918 0.199 1.035 -1.222 0.554 0.018 RESID 185 (S): 2.221 0.043 0.351 0.335 -0.332 -0.150 RESID 186 (S): -0.247 0.351 -0.721 -2.157 1.403 0.230 RESID 187 (I): 2.690 0.089 -0.367 0.458 -0.152 0.307 RESID 188 (S): 1.996 0.168 0.252 0.573 0.590 -0.256 RESID 189 (K): -3.833 0.106 0.395 -0.668 -0.097 -0.452 RESID 190 (Q): 1.913 0.186 -0.588 -1.175 0.789 -0.354 RESID 191 (A): 1.966 0.066 -1.105 -0.188 0.409 0.550 RESID 192 (L): -1.167 0.072 -0.359 -0.260 -0.414 0.619 RESID 193 (S): 1.076 0.141 -0.878 -0.443 0.241 -0.656 RESID 194 (E): -1.328 0.302 -0.271 -1.698 -0.047 -0.304 RESID 195 (I): -0.633 -0.010 -0.189 0.165 -0.168 0.187 RESID 196 (E): -0.011 0.080 0.453 -0.135 0.480 -0.343 RESID 197 (T): -0.120 -0.065 -0.999 -1.059 0.850 0.172 RESID 198 (R): -0.115 0.329 -0.707 -1.905 -0.066 -0.353 RESID 199 (H): 2.532 -0.190 -1.046 -0.446 -2.784 0.463 RESID 200 (S): -1.183 0.376 -0.296 -0.930 0.150 -0.097 RESID 201 (E): 1.928 0.191 -0.804 -0.502 -0.536 0.980 RESID 202 (I): -1.030 0.137 -0.829 -0.580 -0.026 0.365 RESID 203 (I): 0.686 0.250 -0.245 0.608 1.507 0.273 RESID 204 (K): -0.525 0.180 0.138 -0.679 0.128 -0.423 RESID 205 (L): 0.519 0.243 -0.893 -0.561 0.353 -0.488 RESID 206 (E): 0.087 -0.079 -1.197 0.508 -0.522 0.665 RESID 207 (N): -1.370 0.020 -0.433 -0.158 -0.039 0.314 RESID 208 (S): 0.417 0.154 -0.882 0.731 0.339 -0.556 RESID 209 (I): -0.781 -0.100 0.013 0.248 -0.823 0.301 RESID 210 (R): 1.990 -0.188 -0.235 0.444 -0.551 0.514 RESID 211 (E): -2.281 -0.079 0.339 -0.274 -0.966 -0.388 RESID 212 (L): 0.760 0.185 -1.209 -0.557 0.444 0.242 RESID 213 (H): -0.818 -0.073 -1.149 0.269 -0.683 0.565 RESID 214 (D): 0.006 0.353 -0.836 0.528 -1.058 0.930 RESID 215 (M): 0.419 0.183 -0.195 0.339 0.882 0.061 RESID 216 (F): -2.069 0.199 -0.088 -0.808 0.059 -0.124 RESID 217 (M): 2.465 -0.035 0.987 0.028 -0.827 -0.153 RESID 218 (D): -1.036 0.042 -0.244 -0.198 -1.055 0.071 RESID 219 (M): -0.587 0.204 0.122 -0.654 0.255 -0.473 RESID 220 (A): -0.510 -0.041 -0.578 0.448 0.069 0.641 RESID 221 (M): -3.150 -0.095 -0.218 -1.320 -0.179 -0.452 RESID 222 (L): 2.130 0.183 -0.369 -0.163 1.039 -0.221 RESID 223 (V): -1.231 0.213 -0.566 -1.785 0.550 0.005 RESID 224 (E): 0.611 -0.025 -1.125 -0.906 -0.449 0.385 RESID 225 (S): -2.516 0.083 -1.222 -1.495 -0.256 -0.107 RESID 226 (Q): 0.471 0.076 -1.367 0.129 0.475 0.205 RESID 227 (G): -1.145 ----- 0.019 0.432 ----- -0.463 RESID 228 (E): -0.608 0.308 -0.581 -0.553 -0.303 0.699 RESID 229 (M): 1.039 -0.036 0.089 -0.807 -0.823 -0.264 RESID 230 (I): -1.000 0.084 -0.230 0.251 -1.205 0.761 RESID 231 (D): 0.842 -0.093 0.517 0.893 -0.582 0.240 RESID 232 (R): -1.021 0.135 0.266 -0.721 0.197 -0.359 RESID 233 (I): 2.899 -0.082 0.467 1.787 -1.096 0.812 RESID 234 (E): -0.860 -0.119 -1.076 0.422 -1.123 1.116 RESID 235 (Y): -1.405 0.121 0.289 -0.009 0.388 -0.155 RESID 236 (N): -0.233 0.316 0.096 0.100 1.068 0.441 RESID 237 (V): 0.285 0.174 -0.198 -0.316 0.116 0.266 RESID 238 (E): 0.928 0.050 -0.396 -0.026 -0.089 0.361 RESID 239 (H): -2.619 0.230 -0.272 -1.456 -1.405 0.697 RESID 240 (A): 2.587 0.069 -1.582 0.616 0.387 0.440 RESID 241 (V): -2.323 -0.043 0.318 -0.293 -0.821 0.133 RESID 242 (D): -1.662 0.141 0.047 -0.349 0.048 -0.244 RESID 243 (Y): -0.650 -0.017 0.204 -0.018 0.051 0.032 RESID 244 (V): 0.233 -0.003 -0.688 0.018 0.396 0.521 RESID 245 (E): -0.999 0.026 0.100 -0.182 -1.178 0.113 RESID 246 (R): 0.234 0.031 -0.155 0.182 -0.010 0.190 RESID 247 (A): -0.132 -0.015 0.029 0.174 0.172 0.069 RESID 248 (V): ----- 0.504 -2.173 -3.208 0.716 -0.547 RESID 249 (S): 0.725 0.338 -1.370 -2.215 0.758 -0.273 RESID 250 (D): 2.802 -0.084 -0.356 -1.738 0.318 0.472 RESID 251 (T): 0.420 -0.043 -0.102 -1.212 -0.002 0.095 RESID 252 (K): 1.527 -0.111 0.537 0.827 -0.914 0.409 RESID 253 (K): 5.054 0.231 1.190 -0.421 1.753 -0.685 RESID 254 (A): 2.825 0.004 -0.426 0.774 -0.574 0.292 RESID 255 (V): -2.164 0.210 0.242 -1.220 0.831 -0.242 RESID 256 (K): 4.193 0.154 1.589 -0.015 1.645 -0.163 RESID 257 (Y): -0.910 -0.031 0.766 0.927 -1.293 0.002 RESID 258 (Q): -2.892 0.366 2.059 0.281 1.482 -0.373 RESID 259 (S): -0.878 -0.140 1.438 1.614 -2.100 0.539 RESID 260 (K): 2.917 -0.113 -0.604 0.519 -0.604 -0.203 RESID 261 (A): -0.251 0.065 -0.516 -0.214 0.750 -0.369 RESID 262 (R): 1.375 -0.074 -1.478 0.003 -0.383 -0.275 RESID 263 (R): -0.319 -0.349 -1.221 1.603 -0.593 0.301 RESID 264 (K): -0.850 -0.258 -0.419 2.403 0.077 -0.424 RESID 265 (K): -2.710 -0.177 -0.674 0.887 0.392 0.271 RESID 266 (I): -2.804 -0.126 -0.627 -0.087 -1.495 0.528 RESID 267 (M): 0.645 -0.154 0.755 0.735 -1.064 0.820 RESID 268 (I): -0.747 -0.257 0.074 2.199 -0.595 0.629 RESID 269 (I): -0.223 -0.157 -0.314 0.580 -0.624 -0.396 RESID 270 (I): -1.272 -0.182 -0.730 1.557 0.747 0.763 RESID 271 (C): -2.300 -0.305 -0.039 3.253 -0.018 0.261 RESID 272 (C): -2.654 -0.075 -0.281 0.620 -0.991 0.147 RESID 273 (V): 0.413 -0.218 -0.167 1.053 -0.224 0.315 RESID 274 (I): -1.933 -0.322 -0.112 1.997 -0.382 0.966 RESID 275 (L): -1.309 -0.122 0.720 -0.025 1.056 0.402 RESID 276 (G): -0.463 ----- -1.198 0.835 ----- 1.091 RESID 277 (I): -1.791 -0.164 0.936 3.607 0.474 1.255 RESID 278 (I): 2.219 0.075 1.174 0.178 0.262 0.139 RESID 279 (I): 1.539 -0.046 -0.224 0.395 -0.412 1.590 RESID 280 (A): 0.749 0.020 0.258 0.585 0.396 1.264 RESID 281 (S): -2.984 -0.019 -1.626 0.319 0.159 0.141 RESID 282 (T): -2.092 0.401 -0.427 -0.641 0.532 -0.184 RESID 283 (I): 1.201 -0.022 -0.339 1.341 0.280 0.293 RESID 284 (G): -2.349 ----- -1.424 0.916 ----- -0.042 RESID 285 (G): -2.688 ----- 0.611 1.022 ----- -0.082 RESID 286 (I): -1.540 -0.037 -1.642 -0.248 -0.203 0.206 RESID 287 (F): -1.971 0.241 -1.586 -0.454 0.456 -0.231 DATA CS_STAT_INFO N RMS: 1.779 ppm Count: 104 Average Difference: 0.109 +/- 1.784 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 111 Average Difference: -0.056 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 106 Average Difference: 0.281 +/- 0.759 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 107 Average Difference: -0.009 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 103 Average Difference: 0.050 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 105 Average Difference: -0.165 +/- 0.470 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.510 -0.028 RESID 181 (S): CA 58.334 58.334 57.340 0.994 RESID 181 (S): CB 63.984 63.984 63.542 0.442 RESID 182 (H): HA 4.692 4.692 4.539 0.153 RESID 182 (H): C 174.586 174.586 174.725 -0.139 RESID 182 (H): CA 55.925 55.925 55.828 0.097 RESID 182 (H): CB 29.405 29.405 30.101 -0.696 RESID 183 (M): N 121.088 121.088 121.373 -0.285 RESID 183 (M): HA 4.445 4.445 4.427 0.018 RESID 183 (M): C 175.545 175.545 177.035 -1.490 RESID 183 (M): CA 55.680 55.680 55.737 -0.057 RESID 183 (M): CB 32.971 32.971 32.049 0.922 RESID 183 (M): H 8.407 8.407 8.371 0.036 RESID 184 (D): N 121.533 121.533 121.900 -0.367 RESID 184 (D): HA 4.610 4.610 4.368 0.242 RESID 184 (D): C 176.262 176.262 175.949 0.313 RESID 184 (D): CA 54.388 54.388 56.245 -1.857 RESID 184 (D): CB 41.339 41.339 41.148 0.191 RESID 184 (D): H 8.274 8.274 8.727 -0.453 RESID 185 (S): N 115.983 115.983 115.335 0.648 RESID 185 (S): HA 4.457 4.457 4.822 -0.365 RESID 185 (S): C 174.746 174.746 173.326 1.420 RESID 185 (S): CA 58.809 58.809 59.202 -0.393 RESID 185 (S): CB 63.859 63.859 64.489 -0.630 RESID 185 (S): H 8.207 8.207 8.511 -0.304 RESID 186 (S): N 118.113 118.113 115.947 2.166 RESID 186 (S): HA 4.454 4.454 4.588 -0.134 RESID 186 (S): C 175.037 175.037 173.410 1.627 RESID 186 (S): CA 59.085 59.085 58.770 0.315 RESID 186 (S): CB 63.729 63.729 63.162 0.567 RESID 186 (S): H 8.412 8.412 8.453 -0.041 RESID 187 (I): N 122.109 122.109 119.089 3.020 RESID 187 (I): HA 4.100 4.100 4.321 -0.221 RESID 187 (I): C 176.356 176.356 175.099 1.257 RESID 187 (I): CA 62.299 62.299 61.260 1.039 RESID 187 (I): CB 38.038 38.038 38.520 -0.482 RESID 187 (I): H 8.251 8.251 7.834 0.417 RESID 188 (S): N 117.464 117.464 115.843 1.621 RESID 188 (S): HA 4.284 4.284 4.110 0.174 RESID 188 (S): C 175.196 175.196 174.610 0.586 RESID 188 (S): CA 59.718 59.718 58.897 0.821 RESID 188 (S): CB 63.585 63.585 62.815 0.770 RESID 188 (S): H 8.121 8.121 8.409 -0.288 RESID 189 (K): N 122.035 122.035 124.322 -2.287 RESID 189 (K): HA 4.105 4.105 3.911 0.194 RESID 189 (K): C 178.453 178.453 178.131 0.322 RESID 189 (K): CA 58.526 58.526 58.983 -0.457 RESID 189 (K): CB 32.401 32.401 32.581 -0.180 RESID 189 (K): H 8.185 8.185 8.534 -0.349 RESID 190 (Q): N 119.706 119.706 118.008 1.698 RESID 190 (Q): HA 4.156 4.156 3.973 0.183 RESID 190 (Q): C 177.554 177.554 178.224 -0.670 RESID 190 (Q): CA 58.010 58.010 59.071 -1.061 RESID 190 (Q): CB 28.827 28.827 27.711 1.116 RESID 190 (Q): H 8.166 8.166 8.725 -0.559 RESID 191 (A): N 122.733 122.733 119.761 2.972 RESID 191 (A): HA 4.142 4.142 4.116 0.026 RESID 191 (A): C 178.843 178.843 180.071 -1.228 RESID 191 (A): CA 54.410 54.410 54.623 -0.213 RESID 191 (A): CB 18.632 18.632 17.883 0.749 RESID 191 (A): H 8.245 8.245 8.277 -0.032 RESID 192 (L): N 117.872 117.872 119.741 -1.869 RESID 192 (L): HA 4.134 4.134 4.015 0.119 RESID 192 (L): C 178.558 178.558 179.002 -0.444 RESID 192 (L): CA 57.246 57.246 57.525 -0.279 RESID 192 (L): CB 41.748 41.748 42.088 -0.340 RESID 192 (L): H 8.054 8.054 7.394 0.660 RESID 193 (S): N 114.424 114.424 113.504 0.920 RESID 193 (S): HA 4.299 4.299 4.134 0.165 RESID 193 (S): C 176.327 176.327 177.175 -0.848 RESID 193 (S): CA 60.659 60.659 60.950 -0.291 RESID 193 (S): CB 63.268 63.268 62.858 0.410 RESID 193 (S): H 8.057 8.057 8.685 -0.628 RESID 194 (E): N 121.340 121.340 122.584 -1.244 RESID 194 (E): HA 4.230 4.230 3.926 0.304 RESID 194 (E): C 178.155 178.155 178.450 -0.295 RESID 194 (E): CA 58.121 58.121 59.766 -1.645 RESID 194 (E): CB 29.206 29.206 29.110 0.096 RESID 194 (E): H 8.039 8.039 8.347 -0.308 RESID 195 (I): N 119.134 119.134 119.973 -0.839 RESID 195 (I): HA 3.832 3.832 3.763 0.069 RESID 195 (I): C 177.279 177.279 177.342 -0.063 RESID 195 (I): CA 63.991 63.991 63.705 0.286 RESID 195 (I): CB 37.968 37.968 38.065 -0.097 RESID 195 (I): H 7.918 7.918 7.738 0.180 RESID 196 (E): N 119.823 119.823 119.760 0.063 RESID 196 (E): HA 4.111 4.111 3.877 0.234 RESID 196 (E): C 178.239 178.239 177.527 0.712 RESID 196 (E): CA 58.518 58.518 58.439 0.079 RESID 196 (E): CB 29.353 29.353 29.114 0.239 RESID 196 (E): H 8.159 8.159 8.426 -0.267 RESID 197 (T): N 112.638 112.638 112.488 0.150 RESID 197 (T): HA 4.193 4.193 4.291 -0.098 RESID 197 (T): C 175.843 175.843 176.563 -0.720 RESID 197 (T): CA 64.214 64.214 64.001 0.213 RESID 197 (T): CB 69.353 69.353 68.234 1.119 RESID 197 (T): H 7.976 7.976 7.731 0.245 RESID 198 (R): N 120.624 120.624 120.846 -0.222 RESID 198 (R): HA 4.492 4.492 4.146 0.346 RESID 198 (R): C 176.678 176.678 177.434 -0.756 RESID 198 (R): CA 56.393 56.393 57.909 -1.516 RESID 198 (R): CB 29.911 29.911 29.759 0.152 RESID 198 (R): H 7.891 7.891 7.772 0.119 RESID 199 (H): N 118.587 118.587 115.591 2.996 RESID 199 (H): HA 4.540 4.540 4.766 -0.226 RESID 199 (H): C 175.801 175.801 176.890 -1.089 RESID 199 (H): CA 57.741 57.741 57.230 0.511 RESID 199 (H): CB 28.876 28.876 31.488 -2.611 RESID 199 (H): H 8.004 8.004 7.264 0.740 RESID 200 (S): N 115.289 115.289 116.284 -0.995 RESID 200 (S): HA 4.170 4.170 4.154 0.016 RESID 200 (S): C 176.444 176.444 176.476 -0.032 RESID 200 (S): CA 61.444 61.444 62.339 -0.895 RESID 200 (S): CB 62.952 62.952 62.957 -0.005 RESID 200 (S): H 8.501 8.501 8.295 0.206 RESID 201 (E): N 122.331 122.331 122.131 0.200 RESID 201 (E): HA 4.174 4.174 4.053 0.121 RESID 201 (E): C 178.089 178.089 178.802 -0.713 RESID 201 (E): CA 58.783 58.783 59.682 -0.899 RESID 201 (E): CB 28.655 28.655 29.513 -0.858 RESID 201 (E): H 8.724 8.724 7.792 0.932 RESID 202 (I): N 119.106 119.106 119.789 -0.683 RESID 202 (I): HA 3.789 3.789 3.747 0.042 RESID 202 (I): C 177.324 177.324 178.332 -1.008 RESID 202 (I): CA 64.184 64.184 64.984 -0.800 RESID 202 (I): CB 37.524 37.524 37.756 -0.232 RESID 202 (I): H 7.975 7.975 7.274 0.701 RESID 203 (I): N 119.885 119.885 118.896 0.989 RESID 203 (I): HA 3.836 3.836 3.693 0.143 RESID 203 (I): C 178.007 178.007 178.232 -0.225 RESID 203 (I): CA 63.751 63.751 63.039 0.712 RESID 203 (I): CB 37.353 37.353 35.758 1.595 RESID 203 (I): H 7.705 7.705 7.545 0.160 RESID 204 (K): N 119.918 119.918 120.461 -0.543 RESID 204 (K): HA 4.160 4.160 4.021 0.139 RESID 204 (K): C 179.452 179.452 179.395 0.057 RESID 204 (K): CA 59.072 59.072 59.592 -0.520 RESID 204 (K): CB 32.297 32.297 32.153 0.144 RESID 204 (K): H 7.602 7.602 8.186 -0.584 RESID 205 (L): N 120.968 120.968 120.421 0.547 RESID 205 (L): HA 4.143 4.143 3.921 0.223 RESID 205 (L): C 178.426 178.426 179.253 -0.827 RESID 205 (L): CA 57.684 57.684 58.203 -0.519 RESID 205 (L): CB 41.765 41.765 41.526 0.239 RESID 205 (L): H 8.002 8.002 8.484 -0.482 RESID 206 (E): N 118.707 118.707 118.597 0.110 RESID 206 (E): HA 3.822 3.822 3.913 -0.091 RESID 206 (E): C 178.165 178.165 179.727 -1.562 RESID 206 (E): CA 60.003 60.003 59.627 0.376 RESID 206 (E): CB 28.634 28.634 29.199 -0.565 RESID 206 (E): H 8.499 8.499 7.965 0.534 RESID 207 (N): N 116.838 116.838 118.417 -1.579 RESID 207 (N): HA 4.505 4.505 4.559 -0.054 RESID 207 (N): C 177.590 177.590 177.775 -0.185 RESID 207 (N): CA 55.969 55.969 55.484 0.485 RESID 207 (N): CB 38.386 38.386 38.035 0.351 RESID 207 (N): H 8.361 8.361 8.146 0.215 RESID 208 (S): N 116.901 116.901 115.933 0.968 RESID 208 (S): HA 4.383 4.383 4.263 0.120 RESID 208 (S): C 175.599 175.599 176.596 -0.997 RESID 208 (S): CA 62.212 62.212 61.487 0.725 RESID 208 (S): CB 63.469 63.469 62.974 0.495 RESID 208 (S): H 8.095 8.095 8.507 -0.412 RESID 209 (I): N 120.945 120.945 120.432 0.513 RESID 209 (I): HA 3.782 3.782 3.921 -0.139 RESID 209 (I): C 177.524 177.524 177.736 -0.212 RESID 209 (I): CA 64.398 64.398 64.373 0.025 RESID 209 (I): CB 37.161 37.161 38.133 -0.972 RESID 209 (I): H 8.060 8.060 7.707 0.353 RESID 210 (R): N 120.846 120.846 118.989 1.857 RESID 210 (R): HA 3.996 3.996 4.204 -0.208 RESID 210 (R): C 178.482 178.482 178.457 0.025 RESID 210 (R): CA 59.779 59.779 59.248 0.531 RESID 210 (R): CB 29.646 29.646 30.039 -0.393 RESID 210 (R): H 8.074 8.074 7.495 0.579 RESID 211 (E): N 118.024 118.024 120.459 -2.435 RESID 211 (E): HA 4.189 4.189 4.265 -0.076 RESID 211 (E): C 179.010 179.010 178.692 0.318 RESID 211 (E): CA 58.833 58.833 59.085 -0.252 RESID 211 (E): CB 28.961 28.961 29.941 -0.980 RESID 211 (E): H 8.035 8.035 8.378 -0.343 RESID 212 (L): N 119.851 119.851 119.103 0.748 RESID 212 (L): HA 4.195 4.195 4.017 0.178 RESID 212 (L): C 177.894 177.894 179.085 -1.191 RESID 212 (L): CA 57.187 57.187 57.828 -0.641 RESID 212 (L): CB 41.907 41.907 41.433 0.474 RESID 212 (L): H 8.082 8.082 7.852 0.230 RESID 213 (H): N 117.539 117.539 118.613 -1.074 RESID 213 (H): HA 4.072 4.072 4.145 -0.073 RESID 213 (H): C 176.235 176.235 177.372 -1.137 RESID 213 (H): CA 60.076 60.076 59.719 0.357 RESID 213 (H): CB 28.658 28.658 29.267 -0.609 RESID 213 (H): H 8.393 8.393 7.769 0.624 RESID 214 (D): N 119.438 119.438 118.713 0.725 RESID 214 (D): HA 4.318 4.318 3.986 0.332 RESID 214 (D): C 177.999 177.999 178.646 -0.647 RESID 214 (D): CA 57.348 57.348 56.887 0.461 RESID 214 (D): CB 39.758 39.758 40.621 -0.863 RESID 214 (D): H 8.506 8.506 7.535 0.971 RESID 215 (M): N 119.774 119.774 119.021 0.753 RESID 215 (M): HA 4.229 4.229 4.282 -0.052 RESID 215 (M): C 178.255 178.255 178.531 -0.276 RESID 215 (M): CA 58.675 58.675 58.666 0.009 RESID 215 (M): CB 32.770 32.770 31.894 0.876 RESID 215 (M): H 8.097 8.097 8.101 -0.004 RESID 216 (F): N 118.344 118.344 120.681 -2.337 RESID 216 (F): HA 4.246 4.246 4.038 0.208 RESID 216 (F): C 177.330 177.330 178.012 -0.682 RESID 216 (F): CA 61.052 61.052 62.111 -1.058 RESID 216 (F): CB 38.761 38.761 38.818 -0.057 RESID 216 (F): H 8.257 8.257 8.356 -0.099 RESID 217 (M): N 117.467 117.467 115.251 2.216 RESID 217 (M): HA 4.229 4.229 4.218 0.011 RESID 217 (M): C 178.469 178.469 177.226 1.243 RESID 217 (M): CA 57.564 57.564 56.895 0.669 RESID 217 (M): CB 30.952 30.952 31.747 -0.795 RESID 217 (M): H 8.094 8.094 8.400 -0.306 RESID 218 (D): N 119.458 119.458 120.454 -0.996 RESID 218 (D): HA 4.508 4.508 4.443 0.065 RESID 218 (D): C 178.501 178.501 178.678 -0.177 RESID 218 (D): CA 56.393 56.393 56.672 -0.279 RESID 218 (D): CB 40.027 40.027 40.414 -0.387 RESID 218 (D): H 8.007 8.007 8.125 -0.118 RESID 219 (M): N 119.113 119.113 119.895 -0.782 RESID 219 (M): HA 4.185 4.185 4.021 0.164 RESID 219 (M): C 177.469 177.469 177.141 0.328 RESID 219 (M): CA 57.982 57.982 57.158 0.824 RESID 219 (M): CB 32.437 32.437 31.974 0.463 RESID 219 (M): H 8.013 8.013 8.608 -0.595 RESID 220 (A): N 121.361 121.361 121.822 -0.461 RESID 220 (A): HA 3.911 3.911 3.963 -0.052 RESID 220 (A): C 179.099 179.099 179.585 -0.486 RESID 220 (A): CA 55.165 55.165 54.759 0.406 RESID 220 (A): CB 18.042 18.042 17.947 0.095 RESID 220 (A): H 8.349 8.349 7.629 0.720 RESID 221 (M): N 114.957 114.957 118.231 -3.274 RESID 221 (M): HA 4.245 4.245 4.123 0.122 RESID 221 (M): C 178.381 178.381 178.360 0.021 RESID 221 (M): CA 57.652 57.652 59.117 -1.466 RESID 221 (M): CB 32.256 32.256 32.158 0.098 RESID 221 (M): H 7.872 7.872 8.239 -0.367 RESID 222 (L): N 120.635 120.635 119.066 1.569 RESID 222 (L): HA 4.198 4.198 4.091 0.107 RESID 222 (L): C 178.808 178.808 179.212 -0.404 RESID 222 (L): CA 57.339 57.339 57.744 -0.405 RESID 222 (L): CB 42.080 42.080 40.786 1.294 RESID 222 (L): H 7.777 7.777 7.930 -0.153 RESID 223 (V): N 116.988 116.988 119.060 -2.072 RESID 223 (V): HA 3.782 3.782 3.557 0.225 RESID 223 (V): C 177.088 177.088 178.241 -1.153 RESID 223 (V): CA 64.764 64.764 66.492 -1.728 RESID 223 (V): CB 31.934 31.934 31.601 0.334 RESID 223 (V): H 7.858 7.858 8.007 -0.149 RESID 224 (E): N 118.582 118.582 118.485 0.097 RESID 224 (E): HA 4.133 4.133 4.152 -0.019 RESID 224 (E): C 177.274 177.274 178.557 -1.283 RESID 224 (E): CA 57.739 57.739 58.700 -0.962 RESID 224 (E): CB 28.961 28.961 29.750 -0.789 RESID 224 (E): H 8.081 8.081 7.701 0.380 RESID 225 (S): N 113.004 113.004 114.927 -1.923 RESID 225 (S): HA 4.498 4.498 4.371 0.127 RESID 225 (S): C 174.990 174.990 176.174 -1.184 RESID 225 (S): CA 59.224 59.224 60.309 -1.085 RESID 225 (S): CB 63.845 63.845 63.639 0.206 RESID 225 (S): H 7.871 7.871 8.076 -0.205 RESID 226 (Q): N 121.028 121.028 121.551 -0.523 RESID 226 (Q): HA 4.487 4.487 4.319 0.168 RESID 226 (Q): C 176.567 176.567 178.185 -1.618 RESID 226 (Q): CA 55.489 55.489 55.870 -0.381 RESID 226 (Q): CB 28.198 28.198 28.525 -0.327 RESID 226 (Q): H 8.023 8.023 7.993 0.030 RESID 227 (G): N 108.578 108.578 109.232 -0.654 RESID 227 (G): C 175.181 175.181 175.531 -0.350 RESID 227 (G): CA 47.163 47.163 46.953 0.210 RESID 227 (G): H 8.227 8.227 8.770 -0.543 RESID 228 (E): N 120.335 120.335 120.260 0.075 RESID 228 (E): HA 4.240 4.240 4.052 0.188 RESID 228 (E): C 178.110 178.110 178.461 -0.351 RESID 228 (E): CA 58.371 58.371 58.985 -0.614 RESID 228 (E): CB 29.022 29.022 29.436 -0.414 RESID 228 (E): H 8.439 8.439 7.779 0.660 RESID 229 (M): N 118.999 118.999 119.650 -0.651 RESID 229 (M): HA 4.264 4.264 4.356 -0.092 RESID 229 (M): C 177.966 177.966 178.700 -0.734 RESID 229 (M): CA 57.836 57.836 57.819 0.017 RESID 229 (M): CB 32.542 32.542 33.295 -0.753 RESID 229 (M): H 8.063 8.063 8.290 -0.227 RESID 230 (I): N 118.926 118.926 119.556 -0.630 RESID 230 (I): HA 3.724 3.724 3.773 -0.049 RESID 230 (I): C 177.199 177.199 178.007 -0.808 RESID 230 (I): CA 64.318 64.318 64.121 0.197 RESID 230 (I): CB 36.634 36.634 36.695 -0.061 RESID 230 (I): H 8.094 8.094 7.862 0.232 RESID 231 (D): N 120.142 120.142 122.533 -2.391 RESID 231 (D): HA 4.402 4.402 4.352 0.050 RESID 231 (D): C 178.376 178.376 178.291 0.085 RESID 231 (D): CA 57.251 57.251 58.283 -1.032 RESID 231 (D): CB 40.576 40.576 40.145 0.431 RESID 231 (D): H 8.017 8.017 8.023 -0.006 RESID 232 (R): N 118.772 118.772 119.205 -0.433 RESID 232 (R): HA 4.182 4.182 4.053 0.129 RESID 232 (R): C 179.319 179.319 178.719 0.600 RESID 232 (R): CA 58.325 58.325 58.358 -0.033 RESID 232 (R): CB 29.957 29.957 29.692 0.265 RESID 232 (R): H 7.867 7.867 7.780 0.087 RESID 233 (I): N 121.049 121.049 119.613 1.436 RESID 233 (I): HA 3.782 3.782 3.743 0.039 RESID 233 (I): C 177.345 177.345 176.958 0.387 RESID 233 (I): CA 65.316 65.316 63.865 1.451 RESID 233 (I): CB 36.915 36.915 38.118 -1.203 RESID 233 (I): H 8.350 8.350 7.596 0.754 RESID 234 (E): N 119.447 119.447 119.719 -0.272 RESID 234 (E): HA 3.838 3.838 3.985 -0.147 RESID 234 (E): C 177.650 177.650 178.760 -1.110 RESID 234 (E): CA 59.954 59.954 59.607 0.347 RESID 234 (E): CB 28.443 28.443 29.333 -0.890 RESID 234 (E): H 8.631 8.631 8.525 0.106 RESID 235 (Y): N 118.498 118.498 118.982 -0.484 RESID 235 (Y): HA 4.268 4.268 4.322 -0.054 RESID 235 (Y): C 177.696 177.696 177.679 0.017 RESID 235 (Y): CA 60.773 60.773 61.224 -0.451 RESID 235 (Y): CB 38.560 38.560 38.001 0.559 RESID 235 (Y): H 8.256 8.256 8.018 0.238 RESID 236 (N): N 117.951 117.951 117.707 0.244 RESID 236 (N): HA 4.470 4.470 3.975 0.495 RESID 236 (N): C 177.240 177.240 177.074 0.166 RESID 236 (N): CA 56.520 56.520 55.732 0.788 RESID 236 (N): CB 39.307 39.307 38.227 1.079 RESID 236 (N): H 8.006 8.006 7.369 0.637 RESID 237 (V): N 120.125 120.125 119.496 0.629 RESID 237 (V): HA 3.644 3.644 3.535 0.109 RESID 237 (V): C 177.249 177.249 177.518 -0.269 RESID 237 (V): CA 66.947 66.947 67.345 -0.398 RESID 237 (V): CB 31.552 31.552 31.096 0.456 RESID 237 (V): H 8.610 8.610 8.523 0.087 RESID 238 (E): N 118.970 118.970 117.673 1.297 RESID 238 (E): HA 3.847 3.847 3.900 -0.053 RESID 238 (E): C 178.608 178.608 178.843 -0.235 RESID 238 (E): CA 59.901 59.901 59.810 0.091 RESID 238 (E): CB 28.611 28.611 28.511 0.100 RESID 238 (E): H 8.418 8.418 8.211 0.207 RESID 239 (H): N 115.486 115.486 117.672 -2.186 RESID 239 (H): HA 4.426 4.426 4.362 0.064 RESID 239 (H): C 176.835 176.835 177.634 -0.799 RESID 239 (H): CA 58.269 58.269 57.530 0.739 RESID 239 (H): CB 28.448 28.448 28.934 -0.486 RESID 239 (H): H 7.990 7.990 7.347 0.643 RESID 240 (A): N 123.105 123.105 120.744 2.361 RESID 240 (A): HA 4.162 4.162 4.131 0.031 RESID 240 (A): C 178.613 178.613 180.346 -1.733 RESID 240 (A): CA 55.386 55.386 54.756 0.630 RESID 240 (A): CB 18.592 18.592 18.025 0.567 RESID 240 (A): H 8.147 8.147 7.703 0.444 RESID 241 (V): N 117.142 117.142 118.624 -1.482 RESID 241 (V): HA 3.505 3.505 3.668 -0.163 RESID 241 (V): C 177.530 177.530 177.638 -0.108 RESID 241 (V): CA 66.823 66.823 66.528 0.296 RESID 241 (V): CB 31.286 31.286 31.561 -0.276 RESID 241 (V): H 8.273 8.273 8.109 0.164 RESID 242 (D): N 118.787 118.787 120.939 -2.152 RESID 242 (D): HA 4.334 4.334 4.286 0.048 RESID 242 (D): C 178.056 178.056 178.613 -0.557 RESID 242 (D): CA 57.492 57.492 57.881 -0.389 RESID 242 (D): CB 40.844 40.844 40.470 0.374 RESID 242 (D): H 7.979 7.979 8.491 -0.512 RESID 243 (Y): N 118.780 118.780 120.470 -1.690 RESID 243 (Y): HA 4.053 4.053 4.052 0.001 RESID 243 (Y): C 178.107 178.107 177.952 0.155 RESID 243 (Y): CA 61.771 61.771 61.662 0.109 RESID 243 (Y): CB 38.716 38.716 38.553 0.163 RESID 243 (Y): H 7.899 7.899 7.921 -0.022 RESID 244 (V): N 118.576 118.576 116.362 2.214 RESID 244 (V): HA 3.515 3.515 3.614 -0.099 RESID 244 (V): C 177.290 177.290 178.277 -0.987 RESID 244 (V): CA 66.748 66.748 66.224 0.524 RESID 244 (V): CB 31.458 31.458 31.241 0.217 RESID 244 (V): H 8.168 8.168 7.878 0.290 RESID 245 (E): N 118.259 118.259 120.050 -1.791 RESID 245 (E): HA 3.859 3.859 4.032 -0.173 RESID 245 (E): C 178.882 178.882 179.266 -0.384 RESID 245 (E): CA 59.836 59.836 59.293 0.543 RESID 245 (E): CB 28.159 28.159 29.404 -1.245 RESID 245 (E): H 8.660 8.660 7.961 0.699 RESID 246 (R): N 118.067 118.067 118.530 -0.463 RESID 246 (R): HA 4.025 4.025 3.960 0.065 RESID 246 (R): C 177.943 177.943 177.738 0.205 RESID 246 (R): CA 58.811 58.811 58.790 0.021 RESID 246 (R): CB 30.026 30.026 29.701 0.325 RESID 246 (R): H 7.939 7.939 7.922 0.017 RESID 247 (A): N 121.118 121.118 119.804 1.314 RESID 247 (A): HA 4.130 4.130 4.271 -0.141 RESID 247 (A): C 179.284 179.284 178.892 0.392 RESID 247 (A): CA 54.422 54.422 53.859 0.563 RESID 247 (A): CB 18.630 18.630 18.972 -0.342 RESID 247 (A): H 7.864 7.864 7.250 0.614 RESID 248 (V): HA 4.133 4.133 3.482 0.651 RESID 248 (V): C 176.226 176.226 178.124 -1.898 RESID 248 (V): CA 62.809 62.809 66.765 -3.956 RESID 248 (V): CB 32.530 32.530 31.029 1.501 RESID 248 (V): H 7.795 7.795 8.418 -0.623 RESID 249 (S): N 115.834 115.834 112.926 2.908 RESID 249 (S): HA 4.388 4.388 4.034 0.354 RESID 249 (S): C 174.487 174.487 176.165 -1.678 RESID 249 (S): CA 59.228 59.228 61.500 -2.272 RESID 249 (S): CB 63.749 63.749 62.809 0.940 RESID 249 (S): H 7.763 7.763 8.002 -0.239 RESID 250 (D): N 121.506 121.506 118.914 2.592 RESID 250 (D): HA 4.386 4.386 4.561 -0.175 RESID 250 (D): C 177.084 177.084 178.018 -0.934 RESID 250 (D): CA 54.533 54.533 56.499 -1.966 RESID 250 (D): CB 41.098 41.098 41.527 -0.429 RESID 250 (D): H 8.323 8.323 8.117 0.206 RESID 251 (T): N 114.645 114.645 116.209 -1.564 RESID 251 (T): HA 4.194 4.194 4.080 0.114 RESID 251 (T): C 175.317 175.317 175.929 -0.612 RESID 251 (T): CA 63.430 63.430 64.541 -1.111 RESID 251 (T): CB 69.285 69.285 68.772 0.513 RESID 251 (T): H 8.037 8.037 7.854 0.183 RESID 252 (K): N 121.703 121.703 121.400 0.303 RESID 252 (K): HA 4.192 4.192 4.061 0.131 RESID 252 (K): C 177.074 177.074 177.801 -0.727 RESID 252 (K): CA 57.401 57.401 58.161 -0.760 RESID 252 (K): CB 32.143 32.143 32.725 -0.582 RESID 252 (K): H 8.234 8.234 8.017 0.217 RESID 253 (K): N 119.499 119.499 115.510 3.989 RESID 253 (K): HA 4.213 4.213 4.054 0.159 RESID 253 (K): C 176.337 176.337 175.008 1.329 RESID 253 (K): CA 57.015 57.015 57.458 -0.443 RESID 253 (K): CB 32.840 32.840 31.667 1.173 RESID 253 (K): H 7.880 7.880 7.719 0.161 RESID 254 (A): N 123.231 123.231 119.393 3.838 RESID 254 (A): HA 4.285 4.285 4.097 0.188 RESID 254 (A): C 177.856 177.856 176.020 1.836 RESID 254 (A): CA 52.979 52.979 52.610 0.369 RESID 254 (A): CB 19.004 19.004 18.474 0.530 RESID 254 (A): H 8.020 8.020 8.181 -0.161 RESID 255 (V): N 117.933 117.933 120.859 -2.926 RESID 255 (V): HA 4.008 4.008 4.076 -0.068 RESID 255 (V): C 176.379 176.379 174.053 2.326 RESID 255 (V): CA 62.951 62.951 62.405 0.546 RESID 255 (V): CB 32.572 32.572 32.184 0.388 RESID 255 (V): H 7.882 7.882 8.080 -0.198 RESID 256 (K): N 122.825 122.825 123.489 -0.664 RESID 256 (K): HA 4.188 4.188 3.883 0.305 RESID 256 (K): C 176.537 176.537 174.328 2.209 RESID 256 (K): CA 57.037 57.037 55.026 2.011 RESID 256 (K): CB 32.665 32.665 34.254 -1.589 RESID 256 (K): H 8.109 8.109 7.483 0.626 RESID 257 (Y): N 119.393 119.393 117.960 1.433 RESID 257 (Y): HA 4.529 4.529 4.743 -0.214 RESID 257 (Y): C 175.850 175.850 175.133 0.717 RESID 257 (Y): CA 58.124 58.124 57.646 0.478 RESID 257 (Y): CB 38.603 38.603 39.376 -0.772 RESID 257 (Y): H 7.921 7.921 7.985 -0.064 RESID 258 (Q): N 120.883 120.883 120.753 0.130 RESID 258 (Q): HA 4.276 4.276 4.732 -0.456 RESID 258 (Q): C 176.209 176.209 176.582 -0.373 RESID 258 (Q): CA 56.411 56.411 54.885 1.526 RESID 258 (Q): CB 29.223 29.223 30.138 -0.915 RESID 258 (Q): H 8.122 8.122 7.955 0.167 RESID 259 (S): N 116.610 116.610 114.104 2.506 RESID 259 (S): HA 4.401 4.401 4.471 -0.070 RESID 259 (S): C 175.485 175.485 175.816 -0.331 RESID 259 (S): CA 58.908 58.908 59.630 -0.722 RESID 259 (S): CB 63.212 63.212 63.180 0.032 RESID 259 (S): H 8.243 8.243 8.359 -0.116 RESID 260 (K): N 123.792 123.792 124.399 -0.607 RESID 260 (K): HA 4.155 4.155 4.007 0.148 RESID 260 (K): C 177.812 177.812 177.733 0.079 RESID 260 (K): CA 58.295 58.295 58.858 -0.563 RESID 260 (K): CB 31.823 31.823 32.102 -0.279 RESID 260 (K): H 8.459 8.459 8.371 0.088 RESID 261 (A): N 122.222 122.222 119.569 2.653 RESID 261 (A): HA 4.190 4.190 4.054 0.136 RESID 261 (A): C 179.093 179.093 179.761 -0.668 RESID 261 (A): CA 54.348 54.348 54.531 -0.183 RESID 261 (A): CB 18.713 18.713 17.996 0.717 RESID 261 (A): H 8.127 8.127 8.287 -0.160 RESID 262 (R): N 119.361 119.361 118.843 0.518 RESID 262 (R): HA 4.044 4.044 4.045 -0.001 RESID 262 (R): C 177.637 177.637 178.407 -0.770 RESID 262 (R): CA 58.982 58.982 59.337 -0.355 RESID 262 (R): CB 29.255 29.255 30.229 -0.974 RESID 262 (R): H 7.981 7.981 8.513 -0.532 RESID 263 (R): N 118.635 118.635 118.518 0.117 RESID 263 (R): HA 3.881 3.881 4.173 -0.292 RESID 263 (R): C 177.705 177.705 178.747 -1.042 RESID 263 (R): CA 59.421 59.421 58.336 1.085 RESID 263 (R): CB 29.195 29.195 29.998 -0.803 RESID 263 (R): H 8.134 8.134 7.859 0.275 RESID 264 (K): N 118.667 118.667 119.635 -0.968 RESID 264 (K): HA 3.953 3.953 4.119 -0.166 RESID 264 (K): C 177.731 177.731 178.274 -0.543 RESID 264 (K): CA 59.864 59.864 58.598 1.266 RESID 264 (K): CB 32.175 32.175 32.196 -0.021 RESID 264 (K): H 7.935 7.935 8.353 -0.418 RESID 265 (K): N 117.648 117.648 119.967 -2.319 RESID 265 (K): HA 3.873 3.873 3.981 -0.108 RESID 265 (K): C 178.066 178.066 178.653 -0.587 RESID 265 (K): CA 60.158 60.158 59.858 0.299 RESID 265 (K): CB 32.371 32.371 32.210 0.161 RESID 265 (K): H 7.796 7.796 7.641 0.155 RESID 266 (I): N 117.163 117.163 117.614 -0.451 RESID 266 (I): HA 3.583 3.583 3.826 -0.243 RESID 266 (I): C 177.318 177.318 177.597 -0.279 RESID 266 (I): CA 65.301 65.301 64.592 0.709 RESID 266 (I): CB 36.677 36.677 37.858 -1.181 RESID 266 (I): H 8.130 8.130 7.668 0.462 RESID 267 (M): N 118.117 118.117 116.161 1.956 RESID 267 (M): HA 4.017 4.017 4.278 -0.261 RESID 267 (M): C 178.209 178.209 177.078 1.131 RESID 267 (M): CA 59.376 59.376 57.996 1.380 RESID 267 (M): CB 31.688 31.688 33.218 -1.530 RESID 267 (M): H 8.254 8.254 7.707 0.547 RESID 268 (I): N 119.181 119.181 118.147 1.034 RESID 268 (I): HA 3.564 3.564 3.935 -0.371 RESID 268 (I): C 177.990 177.990 177.673 0.317 RESID 268 (I): CA 66.043 66.043 64.173 1.870 RESID 268 (I): CB 37.361 37.361 38.654 -1.293 RESID 268 (I): H 8.283 8.283 7.332 0.951 RESID 269 (I): N 120.276 120.276 120.383 -0.107 RESID 269 (I): HA 3.547 3.547 3.827 -0.280 RESID 269 (I): C 177.703 177.703 178.162 -0.459 RESID 269 (I): CA 66.263 66.263 63.937 2.326 RESID 269 (I): CB 37.391 37.391 36.334 1.057 RESID 269 (I): H 8.194 8.194 8.625 -0.431 RESID 270 (I): N 118.447 118.447 119.747 -1.300 RESID 270 (I): HA 3.518 3.518 3.739 -0.221 RESID 270 (I): C 177.667 177.667 178.349 -0.682 RESID 270 (I): CA 66.082 66.082 64.479 1.603 RESID 270 (I): CB 37.342 37.342 37.111 0.231 RESID 270 (I): H 8.563 8.563 7.969 0.594 RESID 271 (C): N 116.817 116.817 119.548 -2.731 RESID 271 (C): HA 3.974 3.974 4.283 -0.309 RESID 271 (C): C 176.414 176.414 176.558 -0.144 RESID 271 (C): CA 64.957 64.957 60.661 4.296 RESID 271 (C): CB 26.969 26.969 26.959 0.010 RESID 271 (C): H 8.247 8.247 7.444 0.803 RESID 272 (C): N 116.793 116.793 120.636 -3.843 RESID 272 (C): HA 3.992 3.992 3.955 0.037 RESID 272 (C): C 176.377 176.377 177.323 -0.946 RESID 272 (C): CA 64.853 64.853 64.556 0.297 RESID 272 (C): CB 26.896 26.896 27.470 -0.574 RESID 272 (C): H 8.268 8.268 8.022 0.246 RESID 273 (V): N 119.529 119.529 119.220 0.309 RESID 273 (V): HA 3.508 3.508 3.638 -0.130 RESID 273 (V): C 177.196 177.196 177.514 -0.318 RESID 273 (V): CA 66.849 66.849 66.466 0.383 RESID 273 (V): CB 31.230 31.230 31.946 -0.716 RESID 273 (V): H 8.281 8.281 8.434 -0.153 RESID 274 (I): N 118.463 118.463 120.148 -1.685 RESID 274 (I): HA 3.539 3.539 3.694 -0.155 RESID 274 (I): C 177.642 177.642 177.726 -0.084 RESID 274 (I): CA 65.645 65.645 64.751 0.894 RESID 274 (I): CB 36.918 36.918 38.078 -1.160 RESID 274 (I): H 8.187 8.187 7.609 0.578 RESID 275 (L): N 118.477 118.477 120.284 -1.807 RESID 275 (L): HA 3.965 3.965 3.860 0.105 RESID 275 (L): C 178.758 178.758 179.118 -0.360 RESID 275 (L): CA 58.358 58.358 58.583 -0.225 RESID 275 (L): CB 41.568 41.568 41.032 0.536 RESID 275 (L): H 8.348 8.348 8.674 -0.326 RESID 276 (G): N 106.439 106.439 105.534 0.905 RESID 276 (G): C 174.680 174.680 176.482 -1.802 RESID 276 (G): CA 47.573 47.573 47.007 0.566 RESID 276 (G): H 8.625 8.625 7.754 0.871 RESID 277 (I): N 121.388 121.388 122.597 -1.209 RESID 277 (I): HA 3.635 3.635 3.921 -0.286 RESID 277 (I): C 178.896 178.896 177.778 1.118 RESID 277 (I): CA 65.852 65.852 63.172 2.680 RESID 277 (I): CB 37.514 37.514 37.561 -0.047 RESID 277 (I): H 8.432 8.432 8.106 0.326 RESID 278 (I): N 122.150 122.150 121.106 1.044 RESID 278 (I): HA 3.583 3.583 3.577 0.006 RESID 278 (I): C 179.111 179.111 178.315 0.796 RESID 278 (I): CA 66.047 66.047 64.370 1.677 RESID 278 (I): CB 37.667 37.667 36.102 1.565 RESID 278 (I): H 8.409 8.409 8.185 0.224 RESID 279 (I): N 121.749 121.749 120.115 1.634 RESID 279 (I): HA 3.571 3.571 3.672 -0.101 RESID 279 (I): C 177.834 177.834 178.177 -0.343 RESID 279 (I): CA 66.021 66.021 64.629 1.392 RESID 279 (I): CB 37.514 37.514 37.097 0.416 RESID 279 (I): H 8.880 8.880 7.451 1.429 RESID 280 (A): N 121.381 121.381 119.948 1.433 RESID 280 (A): HA 3.922 3.922 4.002 -0.080 RESID 280 (A): C 179.122 179.122 179.345 -0.223 RESID 280 (A): CA 55.524 55.524 54.798 0.726 RESID 280 (A): CB 18.533 18.533 17.916 0.617 RESID 280 (A): H 8.828 8.828 7.721 1.107 RESID 281 (S): N 110.877 110.877 113.453 -2.576 RESID 281 (S): HA 4.189 4.189 4.263 -0.074 RESID 281 (S): C 175.311 175.311 176.866 -1.555 RESID 281 (S): CA 61.913 61.913 61.887 0.026 RESID 281 (S): CB 63.680 63.680 63.149 0.531 RESID 281 (S): H 8.223 8.223 7.851 0.372 RESID 282 (T): N 114.883 114.883 117.024 -2.141 RESID 282 (T): HA 4.222 4.222 3.978 0.244 RESID 282 (T): C 176.463 176.463 176.581 -0.118 RESID 282 (T): CA 64.916 64.916 66.054 -1.138 RESID 282 (T): CB 69.227 69.227 68.572 0.655 RESID 282 (T): H 7.854 7.854 7.751 0.103 RESID 283 (I): N 119.990 119.990 118.175 1.815 RESID 283 (I): HA 4.060 4.060 4.149 -0.089 RESID 283 (I): C 176.934 176.934 177.622 -0.688 RESID 283 (I): CA 63.229 63.229 61.798 1.431 RESID 283 (I): CB 37.993 37.993 37.608 0.385 RESID 283 (I): H 8.222 8.222 7.735 0.487 RESID 284 (G): N 106.405 106.405 108.491 -2.086 RESID 284 (G): C 174.100 174.100 175.627 -1.527 RESID 284 (G): CA 46.073 46.073 45.408 0.665 RESID 284 (G): H 8.116 8.116 8.267 -0.151 RESID 285 (G): N 106.212 106.212 108.278 -2.066 RESID 285 (G): C 175.550 175.550 175.378 0.172 RESID 285 (G): CA 46.052 46.052 44.919 1.133 RESID 285 (G): H 7.845 7.845 7.843 0.002 RESID 286 (I): N 117.370 117.370 120.520 -3.150 RESID 286 (I): HA 3.849 3.849 3.836 0.013 RESID 286 (I): C 175.376 175.376 176.928 -1.552 RESID 286 (I): CA 63.071 63.071 63.748 -0.677 RESID 286 (I): CB 38.006 38.006 38.166 -0.160 RESID 286 (I): H 7.720 7.720 7.532 0.188 RESID 287 (F): N 117.041 117.041 118.680 -1.639 RESID 287 (F): HA 4.708 4.708 4.409 0.299 RESID 287 (F): C 175.096 175.096 176.885 -1.789 RESID 287 (F): CA 57.297 57.297 59.153 -1.856 RESID 287 (F): CB 39.358 39.358 39.945 -0.587 RESID 287 (F): H 8.079 8.079 8.106 -0.027 N HA C CA CB H RESID 182 (H): ----- 0.153 -0.139 0.097 -0.696 ----- RESID 183 (M): -0.285 0.018 -1.490 -0.057 0.922 0.036 RESID 184 (D): -0.367 0.242 0.313 -1.857 0.191 -0.453 RESID 185 (S): 0.648 -0.365 1.420 -0.393 -0.630 -0.304 RESID 186 (S): 2.166 -0.134 1.627 0.315 0.567 -0.041 RESID 187 (I): 3.020 -0.221 1.257 1.039 -0.482 0.417 RESID 188 (S): 1.621 0.174 0.586 0.821 0.770 -0.288 RESID 189 (K): -2.287 0.194 0.322 -0.457 -0.180 -0.349 RESID 190 (Q): 1.698 0.183 -0.670 -1.061 1.116 -0.559 RESID 191 (A): 2.972 0.026 -1.228 -0.213 0.749 -0.032 RESID 192 (L): -1.869 0.119 -0.444 -0.279 -0.340 0.660 RESID 193 (S): 0.920 0.165 -0.848 -0.291 0.410 -0.628 RESID 194 (E): -1.244 0.304 -0.295 -1.645 0.096 -0.308 RESID 195 (I): -0.839 0.069 -0.063 0.286 -0.097 0.180 RESID 196 (E): 0.063 0.234 0.712 0.079 0.239 -0.267 RESID 197 (T): 0.150 -0.098 -0.720 0.213 1.119 0.245 RESID 198 (R): -0.222 0.346 -0.756 -1.516 0.152 0.119 RESID 199 (H): 2.996 -0.226 -1.089 0.511 -2.611 0.740 RESID 200 (S): -0.995 0.016 -0.032 -0.895 -0.005 0.206 RESID 201 (E): 0.200 0.121 -0.713 -0.899 -0.858 0.932 RESID 202 (I): -0.683 0.042 -1.008 -0.800 -0.232 0.701 RESID 203 (I): 0.989 0.143 -0.225 0.712 1.595 0.160 RESID 204 (K): -0.543 0.139 0.057 -0.520 0.144 -0.584 RESID 205 (L): 0.547 0.223 -0.827 -0.519 0.239 -0.482 RESID 206 (E): 0.110 -0.091 -1.562 0.376 -0.565 0.534 RESID 207 (N): -1.579 -0.054 -0.185 0.485 0.351 0.215 RESID 208 (S): 0.968 0.120 -0.997 0.725 0.495 -0.412 RESID 209 (I): 0.513 -0.139 -0.212 0.025 -0.972 0.353 RESID 210 (R): 1.857 -0.208 0.025 0.531 -0.393 0.579 RESID 211 (E): -2.435 -0.076 0.318 -0.252 -0.980 -0.343 RESID 212 (L): 0.748 0.178 -1.191 -0.641 0.474 0.230 RESID 213 (H): -1.074 -0.073 -1.137 0.357 -0.609 0.624 RESID 214 (D): 0.725 0.332 -0.647 0.461 -0.863 0.971 RESID 215 (M): 0.753 -0.052 -0.276 0.009 0.876 -0.004 RESID 216 (F): -2.337 0.208 -0.682 -1.058 -0.057 -0.099 RESID 217 (M): 2.216 0.011 1.243 0.669 -0.795 -0.306 RESID 218 (D): -0.996 0.065 -0.177 -0.279 -0.387 -0.118 RESID 219 (M): -0.782 0.164 0.328 0.824 0.463 -0.595 RESID 220 (A): -0.461 -0.052 -0.486 0.406 0.095 0.720 RESID 221 (M): -3.274 0.122 0.021 -1.466 0.098 -0.367 RESID 222 (L): 1.569 0.107 -0.404 -0.405 1.294 -0.153 RESID 223 (V): -2.072 0.225 -1.153 -1.728 0.334 -0.149 RESID 224 (E): 0.097 -0.019 -1.283 -0.962 -0.789 0.380 RESID 225 (S): -1.923 0.127 -1.184 -1.085 0.206 -0.205 RESID 226 (Q): -0.523 0.168 -1.618 -0.381 -0.327 0.030 RESID 227 (G): -0.654 ----- -0.350 0.210 ----- -0.543 RESID 228 (E): 0.075 0.188 -0.351 -0.614 -0.414 0.660 RESID 229 (M): -0.651 -0.092 -0.734 0.017 -0.753 -0.227 RESID 230 (I): -0.630 -0.049 -0.808 0.197 -0.061 0.232 RESID 231 (D): -2.391 0.050 0.085 -1.032 0.431 -0.006 RESID 232 (R): -0.433 0.129 0.600 -0.033 0.265 0.087 RESID 233 (I): 1.436 0.039 0.387 1.451 -1.203 0.754 RESID 234 (E): -0.272 -0.147 -1.110 0.347 -0.890 0.106 RESID 235 (Y): -0.484 -0.054 0.017 -0.451 0.559 0.238 RESID 236 (N): 0.244 0.495 0.166 0.788 1.079 0.637 RESID 237 (V): 0.629 0.109 -0.269 -0.398 0.456 0.087 RESID 238 (E): 1.297 -0.053 -0.235 0.091 0.100 0.207 RESID 239 (H): -2.186 0.064 -0.799 0.739 -0.486 0.643 RESID 240 (A): 2.361 0.031 -1.733 0.630 0.567 0.444 RESID 241 (V): -1.482 -0.163 -0.108 0.296 -0.276 0.164 RESID 242 (D): -2.152 0.048 -0.557 -0.389 0.374 -0.512 RESID 243 (Y): -1.690 0.001 0.155 0.109 0.163 -0.022 RESID 244 (V): 2.214 -0.099 -0.987 0.524 0.217 0.290 RESID 245 (E): -1.791 -0.173 -0.384 0.543 -1.245 0.699 RESID 246 (R): -0.463 0.065 0.205 0.021 0.325 0.017 RESID 247 (A): 1.314 -0.141 0.392 0.563 -0.342 0.614 RESID 248 (V): ----- 0.651 -1.898 -3.956 1.501 -0.623 RESID 249 (S): 2.908 0.354 -1.678 -2.272 0.940 -0.239 RESID 250 (D): 2.592 -0.175 -0.934 -1.966 -0.429 0.206 RESID 251 (T): -1.564 0.114 -0.612 -1.111 0.513 0.183 RESID 252 (K): 0.303 0.131 -0.727 -0.760 -0.582 0.217 RESID 253 (K): 3.989 0.159 1.329 -0.443 1.173 0.161 RESID 254 (A): 3.838 0.188 1.836 0.369 0.530 -0.161 RESID 255 (V): -2.926 -0.068 2.326 0.546 0.388 -0.198 RESID 256 (K): -0.664 0.305 2.209 2.011 -1.589 0.626 RESID 257 (Y): 1.433 -0.214 0.717 0.478 -0.772 -0.064 RESID 258 (Q): 0.130 -0.456 -0.373 1.526 -0.915 0.167 RESID 259 (S): 2.506 -0.070 -0.331 -0.722 0.032 -0.116 RESID 260 (K): -0.607 0.148 0.079 -0.563 -0.279 0.088 RESID 261 (A): 2.653 0.136 -0.668 -0.183 0.717 -0.160 RESID 262 (R): 0.518 -0.001 -0.770 -0.355 -0.974 -0.532 RESID 263 (R): 0.117 -0.292 -1.042 1.085 -0.803 0.275 RESID 264 (K): -0.968 -0.166 -0.543 1.266 -0.021 -0.418 RESID 265 (K): -2.319 -0.108 -0.587 0.299 0.161 0.155 RESID 266 (I): -0.451 -0.243 -0.279 0.709 -1.181 0.462 RESID 267 (M): 1.956 -0.261 1.131 1.380 -1.530 0.547 RESID 268 (I): 1.034 -0.371 0.317 1.870 -1.293 0.951 RESID 269 (I): -0.107 -0.280 -0.459 2.326 1.057 -0.431 RESID 270 (I): -1.300 -0.221 -0.682 1.603 0.231 0.594 RESID 271 (C): -2.731 -0.309 -0.144 4.296 0.010 0.803 RESID 272 (C): -3.843 0.037 -0.946 0.297 -0.574 0.246 RESID 273 (V): 0.309 -0.130 -0.318 0.383 -0.716 -0.153 RESID 274 (I): -1.685 -0.155 -0.084 0.894 -1.160 0.578 RESID 275 (L): -1.807 0.105 -0.360 -0.225 0.536 -0.326 RESID 276 (G): 0.905 ----- -1.802 0.566 ----- 0.871 RESID 277 (I): -1.209 -0.286 1.118 2.680 -0.047 0.326 RESID 278 (I): 1.044 0.006 0.796 1.677 1.565 0.224 RESID 279 (I): 1.634 -0.101 -0.343 1.392 0.416 1.429 RESID 280 (A): 1.433 -0.080 -0.223 0.726 0.617 1.107 RESID 281 (S): -2.576 -0.074 -1.555 0.026 0.531 0.372 RESID 282 (T): -2.141 0.244 -0.118 -1.138 0.655 0.103 RESID 283 (I): 1.815 -0.089 -0.688 1.431 0.385 0.487 RESID 284 (G): -2.086 ----- -1.527 0.665 ----- -0.151 RESID 285 (G): -2.066 ----- 0.172 1.133 ----- 0.002 RESID 286 (I): -3.150 0.013 -1.552 -0.677 -0.160 0.188 RESID 287 (F): -1.639 0.299 -1.789 -1.856 -0.587 -0.027 DATA CS_STAT_INFO N RMS: 1.706 ppm Count: 104 Average Difference: 0.093 +/- 1.712 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 111 Average Difference: -0.029 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 106 Average Difference: 0.311 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 107 Average Difference: -0.087 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 0.750 ppm Count: 103 Average Difference: 0.022 +/- 0.754 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 105 Average Difference: -0.136 +/- 0.436 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 3.987 0.495 RESID 181 (S): CA 58.334 58.334 59.264 -0.930 RESID 181 (S): CB 63.984 63.984 62.420 1.564 RESID 182 (H): HA 4.692 4.692 4.224 0.468 RESID 182 (H): C 174.586 174.586 174.207 0.379 RESID 182 (H): CA 55.925 55.925 56.573 -0.648 RESID 182 (H): CB 29.405 29.405 29.514 -0.109 RESID 183 (M): N 121.088 121.088 115.553 5.535 RESID 183 (M): HA 4.445 4.445 4.702 -0.257 RESID 183 (M): C 175.545 175.545 174.375 1.170 RESID 183 (M): CA 55.680 55.680 54.728 0.952 RESID 183 (M): CB 32.971 32.971 36.027 -3.056 RESID 183 (M): H 8.407 8.407 8.142 0.265 RESID 184 (D): N 121.533 121.533 123.418 -1.885 RESID 184 (D): HA 4.610 4.610 4.292 0.318 RESID 184 (D): C 176.262 176.262 175.669 0.593 RESID 184 (D): CA 54.388 54.388 55.548 -1.160 RESID 184 (D): CB 41.339 41.339 40.427 0.912 RESID 184 (D): H 8.274 8.274 8.665 -0.391 RESID 185 (S): N 115.983 115.983 116.901 -0.918 RESID 185 (S): HA 4.457 4.457 4.155 0.302 RESID 185 (S): C 174.746 174.746 174.061 0.685 RESID 185 (S): CA 58.809 58.809 58.933 -0.124 RESID 185 (S): CB 63.859 63.859 62.950 0.909 RESID 185 (S): H 8.207 8.207 8.393 -0.186 RESID 186 (S): N 118.113 118.113 109.949 8.164 RESID 186 (S): HA 4.454 4.454 4.135 0.319 RESID 186 (S): C 175.037 175.037 174.564 0.473 RESID 186 (S): CA 59.085 59.085 58.876 0.209 RESID 186 (S): CB 63.729 63.729 62.235 1.494 RESID 186 (S): H 8.412 8.412 8.035 0.377 RESID 187 (I): N 122.109 122.109 124.725 -2.616 RESID 187 (I): HA 4.100 4.100 3.924 0.176 RESID 187 (I): C 176.356 176.356 175.893 0.463 RESID 187 (I): CA 62.299 62.299 62.364 -0.065 RESID 187 (I): CB 38.038 38.038 36.151 1.887 RESID 187 (I): H 8.251 8.251 7.848 0.403 RESID 188 (S): N 117.464 117.464 122.252 -4.788 RESID 188 (S): HA 4.284 4.284 4.663 -0.379 RESID 188 (S): C 175.196 175.196 174.725 0.471 RESID 188 (S): CA 59.718 59.718 58.060 1.658 RESID 188 (S): CB 63.585 63.585 63.832 -0.247 RESID 188 (S): H 8.121 8.121 8.266 -0.145 RESID 189 (K): N 122.035 122.035 124.143 -2.108 RESID 189 (K): HA 4.105 4.105 4.122 -0.017 RESID 189 (K): C 178.453 178.453 177.752 0.701 RESID 189 (K): CA 58.526 58.526 58.651 -0.125 RESID 189 (K): CB 32.401 32.401 32.341 0.060 RESID 189 (K): H 8.185 8.185 8.737 -0.552 RESID 190 (Q): N 119.706 119.706 119.471 0.235 RESID 190 (Q): HA 4.156 4.156 4.071 0.085 RESID 190 (Q): C 177.554 177.554 178.133 -0.579 RESID 190 (Q): CA 58.010 58.010 59.000 -0.990 RESID 190 (Q): CB 28.827 28.827 28.135 0.692 RESID 190 (Q): H 8.166 8.166 8.419 -0.253 RESID 191 (A): N 122.733 122.733 122.084 0.649 RESID 191 (A): HA 4.142 4.142 4.071 0.071 RESID 191 (A): C 178.843 178.843 179.974 -1.131 RESID 191 (A): CA 54.410 54.410 54.763 -0.353 RESID 191 (A): CB 18.632 18.632 18.108 0.524 RESID 191 (A): H 8.245 8.245 7.846 0.399 RESID 192 (L): N 117.872 117.872 118.330 -0.458 RESID 192 (L): HA 4.134 4.134 4.004 0.130 RESID 192 (L): C 178.558 178.558 179.484 -0.926 RESID 192 (L): CA 57.246 57.246 57.589 -0.343 RESID 192 (L): CB 41.748 41.748 42.092 -0.344 RESID 192 (L): H 8.054 8.054 7.967 0.087 RESID 193 (S): N 114.424 114.424 113.942 0.482 RESID 193 (S): HA 4.299 4.299 4.166 0.133 RESID 193 (S): C 176.327 176.327 177.203 -0.876 RESID 193 (S): CA 60.659 60.659 61.281 -0.622 RESID 193 (S): CB 63.268 63.268 62.673 0.595 RESID 193 (S): H 8.057 8.057 8.471 -0.414 RESID 194 (E): N 121.340 121.340 122.485 -1.145 RESID 194 (E): HA 4.230 4.230 3.994 0.236 RESID 194 (E): C 178.155 178.155 178.882 -0.727 RESID 194 (E): CA 58.121 58.121 59.450 -1.329 RESID 194 (E): CB 29.206 29.206 29.118 0.088 RESID 194 (E): H 8.039 8.039 8.618 -0.579 RESID 195 (I): N 119.134 119.134 119.333 -0.199 RESID 195 (I): HA 3.832 3.832 3.862 -0.030 RESID 195 (I): C 177.279 177.279 177.977 -0.698 RESID 195 (I): CA 63.991 63.991 63.783 0.207 RESID 195 (I): CB 37.968 37.968 37.332 0.636 RESID 195 (I): H 7.918 7.918 7.848 0.070 RESID 196 (E): N 119.823 119.823 120.071 -0.248 RESID 196 (E): HA 4.111 4.111 4.061 0.050 RESID 196 (E): C 178.239 178.239 178.057 0.182 RESID 196 (E): CA 58.518 58.518 58.578 -0.060 RESID 196 (E): CB 29.353 29.353 28.901 0.452 RESID 196 (E): H 8.159 8.159 8.178 -0.019 RESID 197 (T): N 112.638 112.638 115.383 -2.745 RESID 197 (T): HA 4.193 4.193 4.149 0.044 RESID 197 (T): C 175.843 175.843 176.362 -0.519 RESID 197 (T): CA 64.214 64.214 64.862 -0.648 RESID 197 (T): CB 69.353 69.353 68.661 0.692 RESID 197 (T): H 7.976 7.976 7.793 0.183 RESID 198 (R): N 120.624 120.624 120.347 0.277 RESID 198 (R): HA 4.492 4.492 4.095 0.397 RESID 198 (R): C 176.678 176.678 177.094 -0.416 RESID 198 (R): CA 56.393 56.393 58.602 -2.209 RESID 198 (R): CB 29.911 29.911 30.154 -0.243 RESID 198 (R): H 7.891 7.891 7.973 -0.082 RESID 199 (H): N 118.587 118.587 116.087 2.500 RESID 199 (H): HA 4.540 4.540 4.740 -0.200 RESID 199 (H): C 175.801 175.801 176.830 -1.029 RESID 199 (H): CA 57.741 57.741 58.631 -0.890 RESID 199 (H): CB 28.876 28.876 32.504 -3.628 RESID 199 (H): H 8.004 8.004 7.497 0.507 RESID 200 (S): N 115.289 115.289 116.974 -1.685 RESID 200 (S): HA 4.170 4.170 4.056 0.114 RESID 200 (S): C 176.444 176.444 176.444 0.000 RESID 200 (S): CA 61.444 61.444 62.503 -1.059 RESID 200 (S): CB 62.952 62.952 63.122 -0.170 RESID 200 (S): H 8.501 8.501 8.527 -0.026 RESID 201 (E): N 122.331 122.331 121.121 1.210 RESID 201 (E): HA 4.174 4.174 3.944 0.230 RESID 201 (E): C 178.089 178.089 178.734 -0.645 RESID 201 (E): CA 58.783 58.783 59.428 -0.645 RESID 201 (E): CB 28.655 28.655 29.435 -0.780 RESID 201 (E): H 8.724 8.724 7.764 0.960 RESID 202 (I): N 119.106 119.106 119.946 -0.840 RESID 202 (I): HA 3.789 3.789 3.653 0.136 RESID 202 (I): C 177.324 177.324 178.053 -0.729 RESID 202 (I): CA 64.184 64.184 64.964 -0.780 RESID 202 (I): CB 37.524 37.524 37.583 -0.059 RESID 202 (I): H 7.975 7.975 7.638 0.337 RESID 203 (I): N 119.885 119.885 119.353 0.532 RESID 203 (I): HA 3.836 3.836 3.656 0.180 RESID 203 (I): C 178.007 178.007 178.310 -0.303 RESID 203 (I): CA 63.751 63.751 63.034 0.717 RESID 203 (I): CB 37.353 37.353 36.000 1.353 RESID 203 (I): H 7.705 7.705 7.579 0.126 RESID 204 (K): N 119.918 119.918 120.833 -0.915 RESID 204 (K): HA 4.160 4.160 4.009 0.151 RESID 204 (K): C 179.452 179.452 179.339 0.113 RESID 204 (K): CA 59.072 59.072 60.096 -1.024 RESID 204 (K): CB 32.297 32.297 32.467 -0.170 RESID 204 (K): H 7.602 7.602 8.042 -0.440 RESID 205 (L): N 120.968 120.968 119.599 1.369 RESID 205 (L): HA 4.143 4.143 3.839 0.304 RESID 205 (L): C 178.426 178.426 179.240 -0.814 RESID 205 (L): CA 57.684 57.684 58.033 -0.349 RESID 205 (L): CB 41.765 41.765 41.630 0.135 RESID 205 (L): H 8.002 8.002 8.386 -0.384 RESID 206 (E): N 118.707 118.707 118.472 0.235 RESID 206 (E): HA 3.822 3.822 3.943 -0.121 RESID 206 (E): C 178.165 178.165 179.814 -1.649 RESID 206 (E): CA 60.003 60.003 59.595 0.408 RESID 206 (E): CB 28.634 28.634 29.193 -0.559 RESID 206 (E): H 8.499 8.499 8.120 0.379 RESID 207 (N): N 116.838 116.838 118.633 -1.795 RESID 207 (N): HA 4.505 4.505 4.499 0.006 RESID 207 (N): C 177.590 177.590 177.822 -0.232 RESID 207 (N): CA 55.969 55.969 55.899 0.070 RESID 207 (N): CB 38.386 38.386 38.247 0.139 RESID 207 (N): H 8.361 8.361 8.304 0.057 RESID 208 (S): N 116.901 116.901 115.767 1.134 RESID 208 (S): HA 4.383 4.383 4.305 0.078 RESID 208 (S): C 175.599 175.599 176.174 -0.575 RESID 208 (S): CA 62.212 62.212 61.298 0.914 RESID 208 (S): CB 63.469 63.469 63.058 0.411 RESID 208 (S): H 8.095 8.095 8.270 -0.175 RESID 209 (I): N 120.945 120.945 121.699 -0.754 RESID 209 (I): HA 3.782 3.782 3.790 -0.008 RESID 209 (I): C 177.524 177.524 177.807 -0.283 RESID 209 (I): CA 64.398 64.398 64.532 -0.134 RESID 209 (I): CB 37.161 37.161 37.984 -0.823 RESID 209 (I): H 8.060 8.060 7.797 0.263 RESID 210 (R): N 120.846 120.846 118.316 2.530 RESID 210 (R): HA 3.996 3.996 4.215 -0.219 RESID 210 (R): C 178.482 178.482 178.735 -0.253 RESID 210 (R): CA 59.779 59.779 58.980 0.799 RESID 210 (R): CB 29.646 29.646 30.127 -0.481 RESID 210 (R): H 8.074 8.074 7.509 0.565 RESID 211 (E): N 118.024 118.024 120.667 -2.643 RESID 211 (E): HA 4.189 4.189 4.263 -0.074 RESID 211 (E): C 179.010 179.010 178.726 0.284 RESID 211 (E): CA 58.833 58.833 59.238 -0.405 RESID 211 (E): CB 28.961 28.961 29.878 -0.917 RESID 211 (E): H 8.035 8.035 7.972 0.063 RESID 212 (L): N 119.851 119.851 119.336 0.515 RESID 212 (L): HA 4.195 4.195 4.069 0.126 RESID 212 (L): C 177.894 177.894 178.911 -1.017 RESID 212 (L): CA 57.187 57.187 57.928 -0.741 RESID 212 (L): CB 41.907 41.907 41.386 0.521 RESID 212 (L): H 8.082 8.082 7.971 0.111 RESID 213 (H): N 117.539 117.539 118.851 -1.312 RESID 213 (H): HA 4.072 4.072 4.061 0.011 RESID 213 (H): C 176.235 176.235 177.360 -1.125 RESID 213 (H): CA 60.076 60.076 60.540 -0.464 RESID 213 (H): CB 28.658 28.658 29.702 -1.044 RESID 213 (H): H 8.393 8.393 7.730 0.663 RESID 214 (D): N 119.438 119.438 119.499 -0.061 RESID 214 (D): HA 4.318 4.318 4.103 0.215 RESID 214 (D): C 177.999 177.999 178.811 -0.812 RESID 214 (D): CA 57.348 57.348 56.550 0.798 RESID 214 (D): CB 39.758 39.758 40.920 -1.162 RESID 214 (D): H 8.506 8.506 7.785 0.721 RESID 215 (M): N 119.774 119.774 120.076 -0.302 RESID 215 (M): HA 4.229 4.229 3.968 0.261 RESID 215 (M): C 178.255 178.255 178.255 0.000 RESID 215 (M): CA 58.675 58.675 59.210 -0.535 RESID 215 (M): CB 32.770 32.770 32.587 0.183 RESID 215 (M): H 8.097 8.097 7.828 0.269 RESID 216 (F): N 118.344 118.344 120.347 -2.003 RESID 216 (F): HA 4.246 4.246 3.982 0.264 RESID 216 (F): C 177.330 177.330 177.561 -0.231 RESID 216 (F): CA 61.052 61.052 62.035 -0.983 RESID 216 (F): CB 38.761 38.761 38.838 -0.077 RESID 216 (F): H 8.257 8.257 8.292 -0.035 RESID 217 (M): N 117.467 117.467 114.374 3.093 RESID 217 (M): HA 4.229 4.229 4.189 0.040 RESID 217 (M): C 178.469 178.469 177.393 1.076 RESID 217 (M): CA 57.564 57.564 56.421 1.143 RESID 217 (M): CB 30.952 30.952 31.434 -0.482 RESID 217 (M): H 8.094 8.094 8.260 -0.166 RESID 218 (D): N 119.458 119.458 121.066 -1.608 RESID 218 (D): HA 4.508 4.508 4.457 0.051 RESID 218 (D): C 178.501 178.501 178.940 -0.439 RESID 218 (D): CA 56.393 56.393 56.946 -0.552 RESID 218 (D): CB 40.027 40.027 41.355 -1.329 RESID 218 (D): H 8.007 8.007 8.038 -0.031 RESID 219 (M): N 119.113 119.113 118.438 0.675 RESID 219 (M): HA 4.185 4.185 4.124 0.061 RESID 219 (M): C 177.469 177.469 178.098 -0.629 RESID 219 (M): CA 57.982 57.982 58.431 -0.449 RESID 219 (M): CB 32.437 32.437 32.013 0.424 RESID 219 (M): H 8.013 8.013 8.562 -0.549 RESID 220 (A): N 121.361 121.361 122.226 -0.865 RESID 220 (A): HA 3.911 3.911 3.947 -0.036 RESID 220 (A): C 179.099 179.099 179.530 -0.431 RESID 220 (A): CA 55.165 55.165 54.770 0.395 RESID 220 (A): CB 18.042 18.042 18.003 0.038 RESID 220 (A): H 8.349 8.349 7.573 0.776 RESID 221 (M): N 114.957 114.957 117.880 -2.923 RESID 221 (M): HA 4.245 4.245 4.162 0.083 RESID 221 (M): C 178.381 178.381 178.297 0.084 RESID 221 (M): CA 57.652 57.652 58.446 -0.794 RESID 221 (M): CB 32.256 32.256 31.985 0.271 RESID 221 (M): H 7.872 7.872 8.165 -0.293 RESID 222 (L): N 120.635 120.635 118.965 1.670 RESID 222 (L): HA 4.198 4.198 4.105 0.093 RESID 222 (L): C 178.808 178.808 179.345 -0.537 RESID 222 (L): CA 57.339 57.339 57.632 -0.293 RESID 222 (L): CB 42.080 42.080 40.849 1.231 RESID 222 (L): H 7.777 7.777 7.940 -0.163 RESID 223 (V): N 116.988 116.988 118.378 -1.390 RESID 223 (V): HA 3.782 3.782 3.522 0.260 RESID 223 (V): C 177.088 177.088 178.201 -1.113 RESID 223 (V): CA 64.764 64.764 66.708 -1.944 RESID 223 (V): CB 31.934 31.934 31.253 0.681 RESID 223 (V): H 7.858 7.858 7.916 -0.058 RESID 224 (E): N 118.582 118.582 119.425 -0.843 RESID 224 (E): HA 4.133 4.133 4.137 -0.004 RESID 224 (E): C 177.274 177.274 178.768 -1.494 RESID 224 (E): CA 57.739 57.739 58.832 -1.093 RESID 224 (E): CB 28.961 28.961 29.905 -0.944 RESID 224 (E): H 8.081 8.081 7.750 0.331 RESID 225 (S): N 113.004 113.004 115.507 -2.503 RESID 225 (S): HA 4.498 4.498 4.372 0.126 RESID 225 (S): C 174.990 174.990 176.124 -1.134 RESID 225 (S): CA 59.224 59.224 61.196 -1.972 RESID 225 (S): CB 63.845 63.845 63.716 0.129 RESID 225 (S): H 7.871 7.871 8.103 -0.232 RESID 226 (Q): N 121.028 121.028 120.676 0.352 RESID 226 (Q): HA 4.487 4.487 4.358 0.129 RESID 226 (Q): C 176.567 176.567 177.912 -1.345 RESID 226 (Q): CA 55.489 55.489 55.318 0.171 RESID 226 (Q): CB 28.198 28.198 27.453 0.745 RESID 226 (Q): H 8.023 8.023 7.872 0.151 RESID 227 (G): N 108.578 108.578 109.901 -1.323 RESID 227 (G): C 175.181 175.181 175.210 -0.029 RESID 227 (G): CA 47.163 47.163 46.790 0.373 RESID 227 (G): H 8.227 8.227 8.683 -0.456 RESID 228 (E): N 120.335 120.335 119.951 0.384 RESID 228 (E): HA 4.240 4.240 3.994 0.246 RESID 228 (E): C 178.110 178.110 177.608 0.502 RESID 228 (E): CA 58.371 58.371 58.620 -0.249 RESID 228 (E): CB 29.022 29.022 29.419 -0.397 RESID 228 (E): H 8.439 8.439 7.685 0.754 RESID 229 (M): N 118.999 118.999 117.315 1.684 RESID 229 (M): HA 4.264 4.264 4.270 -0.006 RESID 229 (M): C 177.966 177.966 178.410 -0.444 RESID 229 (M): CA 57.836 57.836 57.937 -0.101 RESID 229 (M): CB 32.542 32.542 33.491 -0.949 RESID 229 (M): H 8.063 8.063 8.234 -0.171 RESID 230 (I): N 118.926 118.926 121.064 -2.138 RESID 230 (I): HA 3.724 3.724 3.589 0.135 RESID 230 (I): C 177.199 177.199 177.185 0.014 RESID 230 (I): CA 64.318 64.318 64.562 -0.244 RESID 230 (I): CB 36.634 36.634 37.706 -1.072 RESID 230 (I): H 8.094 8.094 7.514 0.580 RESID 231 (D): N 120.142 120.142 120.894 -0.752 RESID 231 (D): HA 4.402 4.402 4.397 0.005 RESID 231 (D): C 178.376 178.376 178.352 0.024 RESID 231 (D): CA 57.251 57.251 57.241 0.010 RESID 231 (D): CB 40.576 40.576 40.685 -0.109 RESID 231 (D): H 8.017 8.017 7.707 0.310 RESID 232 (R): N 118.772 118.772 119.024 -0.252 RESID 232 (R): HA 4.182 4.182 4.087 0.095 RESID 232 (R): C 179.319 179.319 179.315 0.004 RESID 232 (R): CA 58.325 58.325 58.622 -0.297 RESID 232 (R): CB 29.957 29.957 29.605 0.352 RESID 232 (R): H 7.867 7.867 7.932 -0.065 RESID 233 (I): N 121.049 121.049 118.591 2.458 RESID 233 (I): HA 3.782 3.782 3.839 -0.057 RESID 233 (I): C 177.345 177.345 177.445 -0.100 RESID 233 (I): CA 65.316 65.316 63.833 1.484 RESID 233 (I): CB 36.915 36.915 37.900 -0.985 RESID 233 (I): H 8.350 8.350 7.470 0.880 RESID 234 (E): N 119.447 119.447 120.239 -0.792 RESID 234 (E): HA 3.838 3.838 3.997 -0.159 RESID 234 (E): C 177.650 177.650 179.020 -1.370 RESID 234 (E): CA 59.954 59.954 59.572 0.382 RESID 234 (E): CB 28.443 28.443 29.356 -0.913 RESID 234 (E): H 8.631 8.631 7.523 1.108 RESID 235 (Y): N 118.498 118.498 119.509 -1.011 RESID 235 (Y): HA 4.268 4.268 4.172 0.096 RESID 235 (Y): C 177.696 177.696 177.687 0.009 RESID 235 (Y): CA 60.773 60.773 61.245 -0.472 RESID 235 (Y): CB 38.560 38.560 38.294 0.266 RESID 235 (Y): H 8.256 8.256 8.223 0.033 RESID 236 (N): N 117.951 117.951 117.790 0.161 RESID 236 (N): HA 4.470 4.470 4.565 -0.095 RESID 236 (N): C 177.240 177.240 177.235 0.005 RESID 236 (N): CA 56.520 56.520 56.069 0.451 RESID 236 (N): CB 39.307 39.307 38.035 1.272 RESID 236 (N): H 8.006 8.006 7.713 0.293 RESID 237 (V): N 120.125 120.125 120.289 -0.164 RESID 237 (V): HA 3.644 3.644 3.524 0.120 RESID 237 (V): C 177.249 177.249 177.495 -0.246 RESID 237 (V): CA 66.947 66.947 67.025 -0.078 RESID 237 (V): CB 31.552 31.552 31.554 -0.002 RESID 237 (V): H 8.610 8.610 8.335 0.275 RESID 238 (E): N 118.970 118.970 118.642 0.328 RESID 238 (E): HA 3.847 3.847 3.738 0.109 RESID 238 (E): C 178.608 178.608 178.820 -0.212 RESID 238 (E): CA 59.901 59.901 59.679 0.222 RESID 238 (E): CB 28.611 28.611 28.886 -0.275 RESID 238 (E): H 8.418 8.418 7.817 0.601 RESID 239 (H): N 115.486 115.486 117.981 -2.495 RESID 239 (H): HA 4.426 4.426 4.353 0.073 RESID 239 (H): C 176.835 176.835 177.365 -0.530 RESID 239 (H): CA 58.269 58.269 59.455 -1.186 RESID 239 (H): CB 28.448 28.448 29.502 -1.054 RESID 239 (H): H 7.990 7.990 7.490 0.500 RESID 240 (A): N 123.105 123.105 121.067 2.038 RESID 240 (A): HA 4.162 4.162 4.112 0.050 RESID 240 (A): C 178.613 178.613 180.079 -1.466 RESID 240 (A): CA 55.386 55.386 54.828 0.558 RESID 240 (A): CB 18.592 18.592 18.037 0.555 RESID 240 (A): H 8.147 8.147 7.842 0.305 RESID 241 (V): N 117.142 117.142 117.748 -0.606 RESID 241 (V): HA 3.505 3.505 3.658 -0.153 RESID 241 (V): C 177.530 177.530 177.490 0.040 RESID 241 (V): CA 66.823 66.823 66.800 0.023 RESID 241 (V): CB 31.286 31.286 31.939 -0.654 RESID 241 (V): H 8.273 8.273 8.282 -0.009 RESID 242 (D): N 118.787 118.787 120.988 -2.201 RESID 242 (D): HA 4.334 4.334 4.483 -0.149 RESID 242 (D): C 178.056 178.056 178.312 -0.256 RESID 242 (D): CA 57.492 57.492 57.550 -0.058 RESID 242 (D): CB 40.844 40.844 40.946 -0.102 RESID 242 (D): H 7.979 7.979 7.794 0.185 RESID 243 (Y): N 118.780 118.780 120.272 -1.492 RESID 243 (Y): HA 4.053 4.053 4.296 -0.243 RESID 243 (Y): C 178.107 178.107 176.597 1.510 RESID 243 (Y): CA 61.771 61.771 61.283 0.488 RESID 243 (Y): CB 38.716 38.716 38.851 -0.135 RESID 243 (Y): H 7.899 7.899 8.623 -0.724 RESID 244 (V): N 118.576 118.576 118.760 -0.184 RESID 244 (V): HA 3.515 3.515 3.752 -0.237 RESID 244 (V): C 177.290 177.290 177.675 -0.385 RESID 244 (V): CA 66.748 66.748 65.206 1.542 RESID 244 (V): CB 31.458 31.458 31.870 -0.412 RESID 244 (V): H 8.168 8.168 7.449 0.719 RESID 245 (E): N 118.259 118.259 119.827 -1.568 RESID 245 (E): HA 3.859 3.859 3.792 0.067 RESID 245 (E): C 178.882 178.882 179.101 -0.219 RESID 245 (E): CA 59.836 59.836 59.864 -0.028 RESID 245 (E): CB 28.159 28.159 29.359 -1.200 RESID 245 (E): H 8.660 8.660 7.759 0.901 RESID 246 (R): N 118.067 118.067 116.700 1.367 RESID 246 (R): HA 4.025 4.025 4.027 -0.002 RESID 246 (R): C 177.943 177.943 178.358 -0.415 RESID 246 (R): CA 58.811 58.811 58.657 0.154 RESID 246 (R): CB 30.026 30.026 29.795 0.231 RESID 246 (R): H 7.939 7.939 7.580 0.359 RESID 247 (A): N 121.118 121.118 118.951 2.167 RESID 247 (A): HA 4.130 4.130 4.205 -0.075 RESID 247 (A): C 179.284 179.284 178.493 0.791 RESID 247 (A): CA 54.422 54.422 53.736 0.686 RESID 247 (A): CB 18.630 18.630 18.809 -0.180 RESID 247 (A): H 7.864 7.864 7.820 0.044 RESID 248 (V): HA 4.133 4.133 3.813 0.320 RESID 248 (V): C 176.226 176.226 178.229 -2.003 RESID 248 (V): CA 62.809 62.809 65.166 -2.357 RESID 248 (V): CB 32.530 32.530 32.382 0.148 RESID 248 (V): H 7.795 7.795 8.020 -0.225 RESID 249 (S): N 115.834 115.834 116.056 -0.222 RESID 249 (S): HA 4.388 4.388 4.013 0.375 RESID 249 (S): C 174.487 174.487 176.151 -1.664 RESID 249 (S): CA 59.228 59.228 61.612 -2.384 RESID 249 (S): CB 63.749 63.749 62.816 0.933 RESID 249 (S): H 7.763 7.763 8.633 -0.870 RESID 250 (D): N 121.506 121.506 120.161 1.345 RESID 250 (D): HA 4.386 4.386 4.531 -0.145 RESID 250 (D): C 177.084 177.084 177.561 -0.477 RESID 250 (D): CA 54.533 54.533 56.422 -1.889 RESID 250 (D): CB 41.098 41.098 40.512 0.586 RESID 250 (D): H 8.323 8.323 8.318 0.005 RESID 251 (T): N 114.645 114.645 113.638 1.007 RESID 251 (T): HA 4.194 4.194 4.202 -0.008 RESID 251 (T): C 175.317 175.317 176.128 -0.811 RESID 251 (T): CA 63.430 63.430 64.346 -0.916 RESID 251 (T): CB 69.285 69.285 69.410 -0.125 RESID 251 (T): H 8.037 8.037 7.982 0.055 RESID 252 (K): N 121.703 121.703 120.216 1.487 RESID 252 (K): HA 4.192 4.192 4.309 -0.117 RESID 252 (K): C 177.074 177.074 177.084 -0.010 RESID 252 (K): CA 57.401 57.401 56.810 0.591 RESID 252 (K): CB 32.143 32.143 33.427 -1.284 RESID 252 (K): H 8.234 8.234 7.860 0.374 RESID 253 (K): N 119.499 119.499 114.942 4.557 RESID 253 (K): HA 4.213 4.213 3.968 0.245 RESID 253 (K): C 176.337 176.337 175.292 1.045 RESID 253 (K): CA 57.015 57.015 57.302 -0.287 RESID 253 (K): CB 32.840 32.840 31.384 1.456 RESID 253 (K): H 7.880 7.880 8.336 -0.456 RESID 254 (A): N 123.231 123.231 120.774 2.457 RESID 254 (A): HA 4.285 4.285 4.329 -0.044 RESID 254 (A): C 177.856 177.856 178.045 -0.189 RESID 254 (A): CA 52.979 52.979 52.535 0.444 RESID 254 (A): CB 19.004 19.004 19.444 -0.440 RESID 254 (A): H 8.020 8.020 7.881 0.139 RESID 255 (V): N 117.933 117.933 119.493 -1.560 RESID 255 (V): HA 4.008 4.008 4.073 -0.065 RESID 255 (V): C 176.379 176.379 175.863 0.516 RESID 255 (V): CA 62.951 62.951 63.687 -0.736 RESID 255 (V): CB 32.572 32.572 31.726 0.846 RESID 255 (V): H 7.882 7.882 8.120 -0.238 RESID 256 (K): N 122.825 122.825 117.549 5.276 RESID 256 (K): HA 4.188 4.188 4.118 0.070 RESID 256 (K): C 176.537 176.537 175.353 1.184 RESID 256 (K): CA 57.037 57.037 56.565 0.472 RESID 256 (K): CB 32.665 32.665 30.933 1.732 RESID 256 (K): H 8.109 8.109 8.259 -0.150 RESID 257 (Y): N 119.393 119.393 119.645 -0.252 RESID 257 (Y): HA 4.529 4.529 4.216 0.313 RESID 257 (Y): C 175.850 175.850 176.098 -0.248 RESID 257 (Y): CA 58.124 58.124 58.286 -0.162 RESID 257 (Y): CB 38.603 38.603 38.834 -0.231 RESID 257 (Y): H 7.921 7.921 8.171 -0.250 RESID 258 (Q): N 120.883 120.883 122.086 -1.203 RESID 258 (Q): HA 4.276 4.276 3.845 0.431 RESID 258 (Q): C 176.209 176.209 173.643 2.566 RESID 258 (Q): CA 56.411 56.411 57.101 -0.690 RESID 258 (Q): CB 29.223 29.223 28.762 0.461 RESID 258 (Q): H 8.122 8.122 8.455 -0.333 RESID 259 (S): N 116.610 116.610 112.952 3.658 RESID 259 (S): HA 4.401 4.401 4.313 0.088 RESID 259 (S): C 175.485 175.485 173.907 1.578 RESID 259 (S): CA 58.908 58.908 57.609 1.299 RESID 259 (S): CB 63.212 63.212 64.090 -0.878 RESID 259 (S): H 8.243 8.243 7.887 0.356 RESID 260 (K): N 123.792 123.792 121.461 2.331 RESID 260 (K): HA 4.155 4.155 4.242 -0.087 RESID 260 (K): C 177.812 177.812 178.275 -0.463 RESID 260 (K): CA 58.295 58.295 58.178 0.116 RESID 260 (K): CB 31.823 31.823 32.458 -0.635 RESID 260 (K): H 8.459 8.459 8.470 -0.011 RESID 261 (A): N 122.222 122.222 122.533 -0.311 RESID 261 (A): HA 4.190 4.190 4.109 0.081 RESID 261 (A): C 179.093 179.093 179.147 -0.054 RESID 261 (A): CA 54.348 54.348 54.327 0.021 RESID 261 (A): CB 18.713 18.713 17.896 0.817 RESID 261 (A): H 8.127 8.127 8.277 -0.150 RESID 262 (R): N 119.361 119.361 117.671 1.690 RESID 262 (R): HA 4.044 4.044 4.071 -0.027 RESID 262 (R): C 177.637 177.637 178.927 -1.290 RESID 262 (R): CA 58.982 58.982 59.115 -0.133 RESID 262 (R): CB 29.255 29.255 29.882 -0.627 RESID 262 (R): H 7.981 7.981 8.185 -0.204 RESID 263 (R): N 118.635 118.635 120.523 -1.888 RESID 263 (R): HA 3.881 3.881 4.023 -0.142 RESID 263 (R): C 177.705 177.705 178.560 -0.855 RESID 263 (R): CA 59.421 59.421 59.090 0.331 RESID 263 (R): CB 29.195 29.195 29.853 -0.658 RESID 263 (R): H 8.134 8.134 7.853 0.281 RESID 264 (K): N 118.667 118.667 118.588 0.079 RESID 264 (K): HA 3.953 3.953 3.996 -0.043 RESID 264 (K): C 177.731 177.731 178.421 -0.690 RESID 264 (K): CA 59.864 59.864 59.030 0.834 RESID 264 (K): CB 32.175 32.175 31.920 0.255 RESID 264 (K): H 7.935 7.935 7.891 0.044 RESID 265 (K): N 117.648 117.648 118.892 -1.244 RESID 265 (K): HA 3.873 3.873 4.017 -0.144 RESID 265 (K): C 178.066 178.066 178.830 -0.764 RESID 265 (K): CA 60.158 60.158 59.144 1.014 RESID 265 (K): CB 32.371 32.371 31.797 0.573 RESID 265 (K): H 7.796 7.796 7.599 0.197 RESID 266 (I): N 117.163 117.163 119.547 -2.384 RESID 266 (I): HA 3.583 3.583 3.778 -0.195 RESID 266 (I): C 177.318 177.318 177.362 -0.044 RESID 266 (I): CA 65.301 65.301 64.746 0.555 RESID 266 (I): CB 36.677 36.677 38.121 -1.444 RESID 266 (I): H 8.130 8.130 8.368 -0.238 RESID 267 (M): N 118.117 118.117 116.297 1.820 RESID 267 (M): HA 4.017 4.017 4.282 -0.265 RESID 267 (M): C 178.209 178.209 177.317 0.892 RESID 267 (M): CA 59.376 59.376 58.279 1.097 RESID 267 (M): CB 31.688 31.688 33.187 -1.499 RESID 267 (M): H 8.254 8.254 7.464 0.790 RESID 268 (I): N 119.181 119.181 118.907 0.274 RESID 268 (I): HA 3.564 3.564 3.906 -0.342 RESID 268 (I): C 177.990 177.990 177.426 0.564 RESID 268 (I): CA 66.043 66.043 64.623 1.421 RESID 268 (I): CB 37.361 37.361 38.743 -1.382 RESID 268 (I): H 8.283 8.283 7.684 0.599 RESID 269 (I): N 120.276 120.276 120.310 -0.034 RESID 269 (I): HA 3.547 3.547 3.710 -0.163 RESID 269 (I): C 177.703 177.703 177.929 -0.226 RESID 269 (I): CA 66.263 66.263 66.070 0.193 RESID 269 (I): CB 37.391 37.391 37.676 -0.285 RESID 269 (I): H 8.194 8.194 8.403 -0.209 RESID 270 (I): N 118.447 118.447 119.226 -0.779 RESID 270 (I): HA 3.518 3.518 3.706 -0.188 RESID 270 (I): C 177.667 177.667 178.268 -0.601 RESID 270 (I): CA 66.082 66.082 64.433 1.649 RESID 270 (I): CB 37.342 37.342 37.277 0.065 RESID 270 (I): H 8.563 8.563 7.930 0.633 RESID 271 (C): N 116.817 116.817 119.071 -2.254 RESID 271 (C): HA 3.974 3.974 4.218 -0.244 RESID 271 (C): C 176.414 176.414 176.418 -0.004 RESID 271 (C): CA 64.957 64.957 62.477 2.480 RESID 271 (C): CB 26.969 26.969 27.923 -0.954 RESID 271 (C): H 8.247 8.247 7.347 0.900 RESID 272 (C): N 116.793 116.793 120.076 -3.283 RESID 272 (C): HA 3.992 3.992 3.987 0.005 RESID 272 (C): C 176.377 176.377 177.196 -0.819 RESID 272 (C): CA 64.853 64.853 64.078 0.775 RESID 272 (C): CB 26.896 26.896 27.573 -0.677 RESID 272 (C): H 8.268 8.268 8.164 0.104 RESID 273 (V): N 119.529 119.529 119.050 0.479 RESID 273 (V): HA 3.508 3.508 3.713 -0.205 RESID 273 (V): C 177.196 177.196 177.809 -0.613 RESID 273 (V): CA 66.849 66.849 67.136 -0.287 RESID 273 (V): CB 31.230 31.230 31.639 -0.409 RESID 273 (V): H 8.281 8.281 8.614 -0.333 RESID 274 (I): N 118.463 118.463 120.340 -1.877 RESID 274 (I): HA 3.539 3.539 3.713 -0.174 RESID 274 (I): C 177.642 177.642 177.996 -0.354 RESID 274 (I): CA 65.645 65.645 64.930 0.715 RESID 274 (I): CB 36.918 36.918 38.062 -1.144 RESID 274 (I): H 8.187 8.187 7.577 0.610 RESID 275 (L): N 118.477 118.477 120.109 -1.632 RESID 275 (L): HA 3.965 3.965 3.885 0.080 RESID 275 (L): C 178.758 178.758 179.113 -0.355 RESID 275 (L): CA 58.358 58.358 58.563 -0.205 RESID 275 (L): CB 41.568 41.568 40.963 0.605 RESID 275 (L): H 8.348 8.348 8.651 -0.303 RESID 276 (G): N 106.439 106.439 106.007 0.432 RESID 276 (G): C 174.680 174.680 176.406 -1.726 RESID 276 (G): CA 47.573 47.573 47.221 0.352 RESID 276 (G): H 8.625 8.625 7.778 0.847 RESID 277 (I): N 121.388 121.388 122.522 -1.134 RESID 277 (I): HA 3.635 3.635 3.925 -0.290 RESID 277 (I): C 178.896 178.896 177.972 0.924 RESID 277 (I): CA 65.852 65.852 61.770 4.082 RESID 277 (I): CB 37.514 37.514 36.902 0.612 RESID 277 (I): H 8.432 8.432 8.069 0.363 RESID 278 (I): N 122.150 122.150 121.536 0.614 RESID 278 (I): HA 3.583 3.583 3.739 -0.156 RESID 278 (I): C 179.111 179.111 178.903 0.208 RESID 278 (I): CA 66.047 66.047 63.937 2.110 RESID 278 (I): CB 37.667 37.667 36.205 1.462 RESID 278 (I): H 8.409 8.409 8.160 0.249 RESID 279 (I): N 121.749 121.749 120.037 1.712 RESID 279 (I): HA 3.571 3.571 3.643 -0.072 RESID 279 (I): C 177.834 177.834 177.834 0.000 RESID 279 (I): CA 66.021 66.021 64.931 1.090 RESID 279 (I): CB 37.514 37.514 37.056 0.459 RESID 279 (I): H 8.880 8.880 7.551 1.329 RESID 280 (A): N 121.381 121.381 120.110 1.271 RESID 280 (A): HA 3.922 3.922 4.030 -0.108 RESID 280 (A): C 179.122 179.122 179.227 -0.105 RESID 280 (A): CA 55.524 55.524 55.009 0.515 RESID 280 (A): CB 18.533 18.533 18.080 0.453 RESID 280 (A): H 8.828 8.828 7.692 1.136 RESID 281 (S): N 110.877 110.877 114.700 -3.823 RESID 281 (S): HA 4.189 4.189 4.137 0.052 RESID 281 (S): C 175.311 175.311 176.981 -1.670 RESID 281 (S): CA 61.913 61.913 61.726 0.187 RESID 281 (S): CB 63.680 63.680 62.693 0.987 RESID 281 (S): H 8.223 8.223 7.830 0.393 RESID 282 (T): N 114.883 114.883 118.880 -3.997 RESID 282 (T): HA 4.222 4.222 4.218 0.004 RESID 282 (T): C 176.463 176.463 176.690 -0.227 RESID 282 (T): CA 64.916 64.916 66.752 -1.836 RESID 282 (T): CB 69.227 69.227 68.888 0.339 RESID 282 (T): H 7.854 7.854 7.803 0.051 RESID 283 (I): N 119.990 119.990 117.146 2.844 RESID 283 (I): HA 4.060 4.060 4.107 -0.047 RESID 283 (I): C 176.934 176.934 177.211 -0.277 RESID 283 (I): CA 63.229 63.229 61.830 1.399 RESID 283 (I): CB 37.993 37.993 37.880 0.113 RESID 283 (I): H 8.222 8.222 7.636 0.586 RESID 284 (G): N 106.405 106.405 107.603 -1.198 RESID 284 (G): C 174.100 174.100 175.443 -1.343 RESID 284 (G): CA 46.073 46.073 45.348 0.725 RESID 284 (G): H 8.116 8.116 7.881 0.235 RESID 285 (G): N 106.212 106.212 109.050 -2.838 RESID 285 (G): C 175.550 175.550 174.878 0.672 RESID 285 (G): CA 46.052 46.052 45.007 1.045 RESID 285 (G): H 7.845 7.845 7.901 -0.056 RESID 286 (I): N 117.370 117.370 118.663 -1.293 RESID 286 (I): HA 3.849 3.849 3.732 0.117 RESID 286 (I): C 175.376 175.376 176.885 -1.509 RESID 286 (I): CA 63.071 63.071 63.232 -0.161 RESID 286 (I): CB 38.006 38.006 37.766 0.240 RESID 286 (I): H 7.720 7.720 7.447 0.273 RESID 287 (F): N 117.041 117.041 118.902 -1.861 RESID 287 (F): HA 4.708 4.708 4.537 0.171 RESID 287 (F): C 175.096 175.096 177.292 -2.196 RESID 287 (F): CA 57.297 57.297 57.800 -0.502 RESID 287 (F): CB 39.358 39.358 37.680 1.678 RESID 287 (F): H 8.079 8.079 7.862 0.217 N HA C CA CB H RESID 182 (H): ----- 0.468 0.379 -0.648 -0.109 ----- RESID 183 (M): 5.535 -0.257 1.170 0.952 -3.056 0.265 RESID 184 (D): -1.885 0.318 0.593 -1.160 0.912 -0.391 RESID 185 (S): -0.918 0.302 0.685 -0.124 0.909 -0.186 RESID 186 (S): 8.164 0.319 0.473 0.209 1.494 0.377 RESID 187 (I): -2.616 0.176 0.463 -0.065 1.887 0.403 RESID 188 (S): -4.788 -0.379 0.471 1.658 -0.247 -0.145 RESID 189 (K): -2.108 -0.017 0.701 -0.125 0.060 -0.552 RESID 190 (Q): 0.235 0.085 -0.579 -0.990 0.692 -0.253 RESID 191 (A): 0.649 0.071 -1.131 -0.353 0.524 0.399 RESID 192 (L): -0.458 0.130 -0.926 -0.343 -0.344 0.087 RESID 193 (S): 0.482 0.133 -0.876 -0.622 0.595 -0.414 RESID 194 (E): -1.145 0.236 -0.727 -1.329 0.088 -0.579 RESID 195 (I): -0.199 -0.030 -0.698 0.207 0.636 0.070 RESID 196 (E): -0.248 0.050 0.182 -0.060 0.452 -0.019 RESID 197 (T): -2.745 0.044 -0.519 -0.648 0.692 0.183 RESID 198 (R): 0.277 0.397 -0.416 -2.209 -0.243 -0.082 RESID 199 (H): 2.500 -0.200 -1.029 -0.890 -3.628 0.507 RESID 200 (S): -1.685 0.114 0.000 -1.059 -0.170 -0.026 RESID 201 (E): 1.210 0.230 -0.645 -0.645 -0.780 0.960 RESID 202 (I): -0.840 0.136 -0.729 -0.780 -0.059 0.337 RESID 203 (I): 0.532 0.180 -0.303 0.717 1.353 0.126 RESID 204 (K): -0.915 0.151 0.113 -1.024 -0.170 -0.440 RESID 205 (L): 1.369 0.304 -0.814 -0.349 0.135 -0.384 RESID 206 (E): 0.235 -0.121 -1.649 0.408 -0.559 0.379 RESID 207 (N): -1.795 0.006 -0.232 0.070 0.139 0.057 RESID 208 (S): 1.134 0.078 -0.575 0.914 0.411 -0.175 RESID 209 (I): -0.754 -0.008 -0.283 -0.134 -0.823 0.263 RESID 210 (R): 2.530 -0.219 -0.253 0.799 -0.481 0.565 RESID 211 (E): -2.643 -0.074 0.284 -0.405 -0.917 0.063 RESID 212 (L): 0.515 0.126 -1.017 -0.741 0.521 0.111 RESID 213 (H): -1.312 0.011 -1.125 -0.464 -1.044 0.663 RESID 214 (D): -0.061 0.215 -0.812 0.798 -1.162 0.721 RESID 215 (M): -0.302 0.261 0.000 -0.535 0.183 0.269 RESID 216 (F): -2.003 0.264 -0.231 -0.983 -0.077 -0.035 RESID 217 (M): 3.093 0.040 1.076 1.143 -0.482 -0.166 RESID 218 (D): -1.608 0.051 -0.439 -0.552 -1.329 -0.031 RESID 219 (M): 0.675 0.061 -0.629 -0.449 0.424 -0.549 RESID 220 (A): -0.865 -0.036 -0.431 0.395 0.038 0.776 RESID 221 (M): -2.923 0.083 0.084 -0.794 0.271 -0.293 RESID 222 (L): 1.670 0.093 -0.537 -0.293 1.231 -0.163 RESID 223 (V): -1.390 0.260 -1.113 -1.944 0.681 -0.058 RESID 224 (E): -0.843 -0.004 -1.494 -1.093 -0.944 0.331 RESID 225 (S): -2.503 0.126 -1.134 -1.972 0.129 -0.232 RESID 226 (Q): 0.352 0.129 -1.345 0.171 0.745 0.151 RESID 227 (G): -1.323 ----- -0.029 0.373 ----- -0.456 RESID 228 (E): 0.384 0.246 0.502 -0.249 -0.397 0.754 RESID 229 (M): 1.684 -0.006 -0.444 -0.101 -0.949 -0.171 RESID 230 (I): -2.138 0.135 0.014 -0.244 -1.072 0.580 RESID 231 (D): -0.752 0.005 0.024 0.010 -0.109 0.310 RESID 232 (R): -0.252 0.095 0.004 -0.297 0.352 -0.065 RESID 233 (I): 2.458 -0.057 -0.100 1.484 -0.985 0.880 RESID 234 (E): -0.792 -0.159 -1.370 0.382 -0.913 1.108 RESID 235 (Y): -1.011 0.096 0.009 -0.472 0.266 0.033 RESID 236 (N): 0.161 -0.095 0.005 0.451 1.272 0.293 RESID 237 (V): -0.164 0.120 -0.246 -0.078 -0.002 0.275 RESID 238 (E): 0.328 0.109 -0.212 0.222 -0.275 0.601 RESID 239 (H): -2.495 0.073 -0.530 -1.186 -1.054 0.500 RESID 240 (A): 2.038 0.050 -1.466 0.558 0.555 0.305 RESID 241 (V): -0.606 -0.153 0.040 0.023 -0.654 -0.009 RESID 242 (D): -2.201 -0.149 -0.256 -0.058 -0.102 0.185 RESID 243 (Y): -1.492 -0.243 1.510 0.488 -0.135 -0.724 RESID 244 (V): -0.184 -0.237 -0.385 1.542 -0.412 0.719 RESID 245 (E): -1.568 0.067 -0.219 -0.028 -1.200 0.901 RESID 246 (R): 1.367 -0.002 -0.415 0.154 0.231 0.359 RESID 247 (A): 2.167 -0.075 0.791 0.686 -0.180 0.044 RESID 248 (V): ----- 0.320 -2.003 -2.357 0.148 -0.225 RESID 249 (S): -0.222 0.375 -1.664 -2.384 0.933 -0.870 RESID 250 (D): 1.345 -0.145 -0.477 -1.889 0.586 0.005 RESID 251 (T): 1.007 -0.008 -0.811 -0.916 -0.125 0.055 RESID 252 (K): 1.487 -0.117 -0.010 0.591 -1.284 0.374 RESID 253 (K): 4.557 0.245 1.045 -0.287 1.456 -0.456 RESID 254 (A): 2.457 -0.044 -0.189 0.444 -0.440 0.139 RESID 255 (V): -1.560 -0.065 0.516 -0.736 0.846 -0.238 RESID 256 (K): 5.276 0.070 1.184 0.472 1.732 -0.150 RESID 257 (Y): -0.252 0.313 -0.248 -0.162 -0.231 -0.250 RESID 258 (Q): -1.203 0.431 2.566 -0.690 0.461 -0.333 RESID 259 (S): 3.658 0.088 1.578 1.299 -0.878 0.356 RESID 260 (K): 2.331 -0.087 -0.463 0.116 -0.635 -0.011 RESID 261 (A): -0.311 0.081 -0.054 0.021 0.817 -0.150 RESID 262 (R): 1.690 -0.027 -1.290 -0.133 -0.627 -0.204 RESID 263 (R): -1.888 -0.142 -0.855 0.331 -0.658 0.281 RESID 264 (K): 0.079 -0.043 -0.690 0.834 0.255 0.044 RESID 265 (K): -1.244 -0.144 -0.764 1.014 0.573 0.197 RESID 266 (I): -2.384 -0.195 -0.044 0.555 -1.444 -0.238 RESID 267 (M): 1.820 -0.265 0.892 1.097 -1.499 0.790 RESID 268 (I): 0.274 -0.342 0.564 1.421 -1.382 0.599 RESID 269 (I): -0.034 -0.163 -0.226 0.193 -0.285 -0.209 RESID 270 (I): -0.779 -0.188 -0.601 1.649 0.065 0.633 RESID 271 (C): -2.254 -0.244 -0.004 2.480 -0.954 0.900 RESID 272 (C): -3.283 0.005 -0.819 0.775 -0.677 0.104 RESID 273 (V): 0.479 -0.205 -0.613 -0.287 -0.409 -0.333 RESID 274 (I): -1.877 -0.174 -0.354 0.715 -1.144 0.610 RESID 275 (L): -1.632 0.080 -0.355 -0.205 0.605 -0.303 RESID 276 (G): 0.432 ----- -1.726 0.352 ----- 0.847 RESID 277 (I): -1.134 -0.290 0.924 4.082 0.612 0.363 RESID 278 (I): 0.614 -0.156 0.208 2.110 1.462 0.249 RESID 279 (I): 1.712 -0.072 0.000 1.090 0.459 1.329 RESID 280 (A): 1.271 -0.108 -0.105 0.515 0.453 1.136 RESID 281 (S): -3.823 0.052 -1.670 0.187 0.987 0.393 RESID 282 (T): -3.997 0.004 -0.227 -1.836 0.339 0.051 RESID 283 (I): 2.844 -0.047 -0.277 1.399 0.113 0.586 RESID 284 (G): -1.198 ----- -1.343 0.725 ----- 0.235 RESID 285 (G): -2.838 ----- 0.672 1.045 ----- -0.056 RESID 286 (I): -1.293 0.117 -1.509 -0.161 0.240 0.273 RESID 287 (F): -1.861 0.171 -2.196 -0.502 1.678 0.217 DATA CS_STAT_INFO N RMS: 2.069 ppm Count: 104 Average Difference: 0.140 +/- 2.074 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 111 Average Difference: -0.046 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 106 Average Difference: 0.285 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 107 Average Difference: -0.003 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 103 Average Difference: 0.034 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 105 Average Difference: -0.153 +/- 0.429 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.818 -0.336 RESID 181 (S): CA 58.334 58.334 58.150 0.184 RESID 181 (S): CB 63.984 63.984 64.022 -0.038 RESID 182 (H): HA 4.692 4.692 4.667 0.025 RESID 182 (H): C 174.586 174.586 173.904 0.682 RESID 182 (H): CA 55.925 55.925 56.711 -0.786 RESID 182 (H): CB 29.405 29.405 31.173 -1.768 RESID 183 (M): N 121.088 121.088 123.131 -2.043 RESID 183 (M): HA 4.445 4.445 4.471 -0.026 RESID 183 (M): C 175.545 175.545 176.553 -1.008 RESID 183 (M): CA 55.680 55.680 56.161 -0.481 RESID 183 (M): CB 32.971 32.971 33.204 -0.233 RESID 183 (M): H 8.407 8.407 8.359 0.048 RESID 184 (D): N 121.533 121.533 123.886 -2.353 RESID 184 (D): HA 4.610 4.610 4.594 0.016 RESID 184 (D): C 176.262 176.262 176.789 -0.527 RESID 184 (D): CA 54.388 54.388 55.212 -0.823 RESID 184 (D): CB 41.339 41.339 41.144 0.195 RESID 184 (D): H 8.274 8.274 8.624 -0.350 RESID 185 (S): N 115.983 115.983 115.315 0.668 RESID 185 (S): HA 4.457 4.457 4.268 0.189 RESID 185 (S): C 174.746 174.746 173.178 1.568 RESID 185 (S): CA 58.809 58.809 59.415 -0.606 RESID 185 (S): CB 63.859 63.859 62.453 1.407 RESID 185 (S): H 8.207 8.207 8.180 0.027 RESID 186 (S): N 118.113 118.113 116.853 1.260 RESID 186 (S): HA 4.454 4.454 4.789 -0.335 RESID 186 (S): C 175.037 175.037 173.978 1.059 RESID 186 (S): CA 59.085 59.085 57.817 1.268 RESID 186 (S): CB 63.729 63.729 64.420 -0.691 RESID 186 (S): H 8.412 8.412 7.827 0.585 RESID 187 (I): N 122.109 122.109 120.080 2.029 RESID 187 (I): HA 4.100 4.100 4.561 -0.461 RESID 187 (I): C 176.356 176.356 174.929 1.427 RESID 187 (I): CA 62.299 62.299 60.845 1.454 RESID 187 (I): CB 38.038 38.038 37.923 0.115 RESID 187 (I): H 8.251 8.251 8.171 0.080 RESID 188 (S): N 117.464 117.464 116.935 0.529 RESID 188 (S): HA 4.284 4.284 4.215 0.069 RESID 188 (S): C 175.196 175.196 174.568 0.628 RESID 188 (S): CA 59.718 59.718 58.272 1.446 RESID 188 (S): CB 63.585 63.585 62.929 0.656 RESID 188 (S): H 8.121 8.121 8.200 -0.079 RESID 189 (K): N 122.035 122.035 122.503 -0.468 RESID 189 (K): HA 4.105 4.105 4.012 0.093 RESID 189 (K): C 178.453 178.453 178.100 0.353 RESID 189 (K): CA 58.526 58.526 58.575 -0.049 RESID 189 (K): CB 32.401 32.401 32.471 -0.070 RESID 189 (K): H 8.185 8.185 8.661 -0.476 RESID 190 (Q): N 119.706 119.706 118.585 1.121 RESID 190 (Q): HA 4.156 4.156 4.014 0.142 RESID 190 (Q): C 177.554 177.554 177.960 -0.406 RESID 190 (Q): CA 58.010 58.010 59.373 -1.363 RESID 190 (Q): CB 28.827 28.827 27.860 0.967 RESID 190 (Q): H 8.166 8.166 8.629 -0.463 RESID 191 (A): N 122.733 122.733 121.116 1.617 RESID 191 (A): HA 4.142 4.142 4.123 0.019 RESID 191 (A): C 178.843 178.843 180.194 -1.351 RESID 191 (A): CA 54.410 54.410 54.860 -0.450 RESID 191 (A): CB 18.632 18.632 17.949 0.683 RESID 191 (A): H 8.245 8.245 8.250 -0.005 RESID 192 (L): N 117.872 117.872 118.333 -0.461 RESID 192 (L): HA 4.134 4.134 4.062 0.072 RESID 192 (L): C 178.558 178.558 179.198 -0.640 RESID 192 (L): CA 57.246 57.246 57.575 -0.329 RESID 192 (L): CB 41.748 41.748 41.933 -0.185 RESID 192 (L): H 8.054 8.054 7.680 0.374 RESID 193 (S): N 114.424 114.424 114.757 -0.333 RESID 193 (S): HA 4.299 4.299 4.145 0.154 RESID 193 (S): C 176.327 176.327 176.932 -0.605 RESID 193 (S): CA 60.659 60.659 60.724 -0.065 RESID 193 (S): CB 63.268 63.268 63.056 0.212 RESID 193 (S): H 8.057 8.057 8.502 -0.445 RESID 194 (E): N 121.340 121.340 122.571 -1.231 RESID 194 (E): HA 4.230 4.230 3.928 0.302 RESID 194 (E): C 178.155 178.155 178.341 -0.186 RESID 194 (E): CA 58.121 58.121 59.634 -1.513 RESID 194 (E): CB 29.206 29.206 29.173 0.033 RESID 194 (E): H 8.039 8.039 8.608 -0.569 RESID 195 (I): N 119.134 119.134 119.577 -0.443 RESID 195 (I): HA 3.832 3.832 3.807 0.025 RESID 195 (I): C 177.279 177.279 177.252 0.027 RESID 195 (I): CA 63.991 63.991 63.534 0.457 RESID 195 (I): CB 37.968 37.968 38.100 -0.132 RESID 195 (I): H 7.918 7.918 7.776 0.142 RESID 196 (E): N 119.823 119.823 120.082 -0.259 RESID 196 (E): HA 4.111 4.111 4.076 0.035 RESID 196 (E): C 178.239 178.239 177.686 0.553 RESID 196 (E): CA 58.518 58.518 58.317 0.201 RESID 196 (E): CB 29.353 29.353 28.702 0.651 RESID 196 (E): H 8.159 8.159 8.349 -0.190 RESID 197 (T): N 112.638 112.638 115.432 -2.794 RESID 197 (T): HA 4.193 4.193 4.127 0.066 RESID 197 (T): C 175.843 175.843 176.429 -0.586 RESID 197 (T): CA 64.214 64.214 64.510 -0.296 RESID 197 (T): CB 69.353 69.353 68.888 0.465 RESID 197 (T): H 7.976 7.976 7.693 0.283 RESID 198 (R): N 120.624 120.624 120.425 0.199 RESID 198 (R): HA 4.492 4.492 4.055 0.437 RESID 198 (R): C 176.678 176.678 176.865 -0.187 RESID 198 (R): CA 56.393 56.393 58.569 -2.176 RESID 198 (R): CB 29.911 29.911 30.141 -0.230 RESID 198 (R): H 7.891 7.891 7.768 0.123 RESID 199 (H): N 118.587 118.587 115.077 3.510 RESID 199 (H): HA 4.540 4.540 4.713 -0.173 RESID 199 (H): C 175.801 175.801 176.883 -1.082 RESID 199 (H): CA 57.741 57.741 57.542 0.199 RESID 199 (H): CB 28.876 28.876 31.211 -2.335 RESID 199 (H): H 8.004 8.004 7.208 0.796 RESID 200 (S): N 115.289 115.289 115.807 -0.518 RESID 200 (S): HA 4.170 4.170 4.184 -0.014 RESID 200 (S): C 176.444 176.444 176.218 0.226 RESID 200 (S): CA 61.444 61.444 62.290 -0.846 RESID 200 (S): CB 62.952 62.952 63.257 -0.305 RESID 200 (S): H 8.501 8.501 8.734 -0.233 RESID 201 (E): N 122.331 122.331 122.096 0.235 RESID 201 (E): HA 4.174 4.174 4.139 0.035 RESID 201 (E): C 178.089 178.089 178.542 -0.453 RESID 201 (E): CA 58.783 58.783 59.292 -0.509 RESID 201 (E): CB 28.655 28.655 29.475 -0.820 RESID 201 (E): H 8.724 8.724 7.670 1.054 RESID 202 (I): N 119.106 119.106 119.724 -0.618 RESID 202 (I): HA 3.789 3.789 3.737 0.052 RESID 202 (I): C 177.324 177.324 178.104 -0.780 RESID 202 (I): CA 64.184 64.184 64.950 -0.766 RESID 202 (I): CB 37.524 37.524 37.997 -0.473 RESID 202 (I): H 7.975 7.975 7.250 0.725 RESID 203 (I): N 119.885 119.885 116.652 3.233 RESID 203 (I): HA 3.836 3.836 3.713 0.123 RESID 203 (I): C 178.007 178.007 177.557 0.450 RESID 203 (I): CA 63.751 63.751 64.966 -1.215 RESID 203 (I): CB 37.353 37.353 37.175 0.178 RESID 203 (I): H 7.705 7.705 7.474 0.231 RESID 204 (K): N 119.918 119.918 120.663 -0.745 RESID 204 (K): HA 4.160 4.160 3.982 0.178 RESID 204 (K): C 179.452 179.452 179.249 0.203 RESID 204 (K): CA 59.072 59.072 59.615 -0.543 RESID 204 (K): CB 32.297 32.297 32.284 0.013 RESID 204 (K): H 7.602 7.602 7.432 0.170 RESID 205 (L): N 120.968 120.968 118.962 2.006 RESID 205 (L): HA 4.143 4.143 3.896 0.247 RESID 205 (L): C 178.426 178.426 178.844 -0.418 RESID 205 (L): CA 57.684 57.684 58.133 -0.449 RESID 205 (L): CB 41.765 41.765 41.852 -0.087 RESID 205 (L): H 8.002 8.002 8.359 -0.357 RESID 206 (E): N 118.707 118.707 119.178 -0.471 RESID 206 (E): HA 3.822 3.822 3.871 -0.049 RESID 206 (E): C 178.165 178.165 179.168 -1.003 RESID 206 (E): CA 60.003 60.003 59.468 0.535 RESID 206 (E): CB 28.634 28.634 29.417 -0.783 RESID 206 (E): H 8.499 8.499 7.870 0.629 RESID 207 (N): N 116.838 116.838 118.277 -1.439 RESID 207 (N): HA 4.505 4.505 4.500 0.005 RESID 207 (N): C 177.590 177.590 177.757 -0.167 RESID 207 (N): CA 55.969 55.969 55.887 0.082 RESID 207 (N): CB 38.386 38.386 38.390 -0.004 RESID 207 (N): H 8.361 8.361 8.189 0.172 RESID 208 (S): N 116.901 116.901 115.651 1.250 RESID 208 (S): HA 4.383 4.383 4.506 -0.123 RESID 208 (S): C 175.599 175.599 176.481 -0.882 RESID 208 (S): CA 62.212 62.212 61.425 0.787 RESID 208 (S): CB 63.469 63.469 63.197 0.272 RESID 208 (S): H 8.095 8.095 8.225 -0.130 RESID 209 (I): N 120.945 120.945 123.150 -2.205 RESID 209 (I): HA 3.782 3.782 3.878 -0.096 RESID 209 (I): C 177.524 177.524 177.974 -0.450 RESID 209 (I): CA 64.398 64.398 64.294 0.104 RESID 209 (I): CB 37.161 37.161 37.981 -0.820 RESID 209 (I): H 8.060 8.060 7.956 0.104 RESID 210 (R): N 120.846 120.846 118.734 2.112 RESID 210 (R): HA 3.996 3.996 4.176 -0.180 RESID 210 (R): C 178.482 178.482 178.699 -0.217 RESID 210 (R): CA 59.779 59.779 59.171 0.608 RESID 210 (R): CB 29.646 29.646 30.222 -0.576 RESID 210 (R): H 8.074 8.074 7.594 0.480 RESID 211 (E): N 118.024 118.024 121.000 -2.976 RESID 211 (E): HA 4.189 4.189 4.220 -0.031 RESID 211 (E): C 179.010 179.010 178.703 0.307 RESID 211 (E): CA 58.833 58.833 59.158 -0.325 RESID 211 (E): CB 28.961 28.961 29.821 -0.860 RESID 211 (E): H 8.035 8.035 7.957 0.078 RESID 212 (L): N 119.851 119.851 119.072 0.779 RESID 212 (L): HA 4.195 4.195 4.069 0.126 RESID 212 (L): C 177.894 177.894 178.778 -0.884 RESID 212 (L): CA 57.187 57.187 57.938 -0.751 RESID 212 (L): CB 41.907 41.907 41.868 0.039 RESID 212 (L): H 8.082 8.082 7.813 0.269 RESID 213 (H): N 117.539 117.539 118.475 -0.936 RESID 213 (H): HA 4.072 4.072 4.106 -0.034 RESID 213 (H): C 176.235 176.235 177.393 -1.158 RESID 213 (H): CA 60.076 60.076 60.119 -0.043 RESID 213 (H): CB 28.658 28.658 29.395 -0.737 RESID 213 (H): H 8.393 8.393 7.781 0.612 RESID 214 (D): N 119.438 119.438 119.878 -0.440 RESID 214 (D): HA 4.318 4.318 4.117 0.201 RESID 214 (D): C 177.999 177.999 178.721 -0.722 RESID 214 (D): CA 57.348 57.348 57.163 0.185 RESID 214 (D): CB 39.758 39.758 41.021 -1.263 RESID 214 (D): H 8.506 8.506 7.795 0.711 RESID 215 (M): N 119.774 119.774 119.496 0.278 RESID 215 (M): HA 4.229 4.229 3.994 0.235 RESID 215 (M): C 178.255 178.255 178.275 -0.020 RESID 215 (M): CA 58.675 58.675 59.053 -0.378 RESID 215 (M): CB 32.770 32.770 32.404 0.366 RESID 215 (M): H 8.097 8.097 7.869 0.228 RESID 216 (F): N 118.344 118.344 120.175 -1.831 RESID 216 (F): HA 4.246 4.246 3.977 0.269 RESID 216 (F): C 177.330 177.330 177.504 -0.174 RESID 216 (F): CA 61.052 61.052 61.988 -0.936 RESID 216 (F): CB 38.761 38.761 38.935 -0.174 RESID 216 (F): H 8.257 8.257 8.191 0.066 RESID 217 (M): N 117.467 117.467 115.307 2.160 RESID 217 (M): HA 4.229 4.229 4.249 -0.020 RESID 217 (M): C 178.469 178.469 177.293 1.176 RESID 217 (M): CA 57.564 57.564 58.235 -0.671 RESID 217 (M): CB 30.952 30.952 32.341 -1.389 RESID 217 (M): H 8.094 8.094 8.274 -0.180 RESID 218 (D): N 119.458 119.458 121.115 -1.657 RESID 218 (D): HA 4.508 4.508 4.421 0.087 RESID 218 (D): C 178.501 178.501 178.802 -0.301 RESID 218 (D): CA 56.393 56.393 56.779 -0.385 RESID 218 (D): CB 40.027 40.027 41.199 -1.172 RESID 218 (D): H 8.007 8.007 8.013 -0.006 RESID 219 (M): N 119.113 119.113 119.359 -0.246 RESID 219 (M): HA 4.185 4.185 4.120 0.065 RESID 219 (M): C 177.469 177.469 177.445 0.024 RESID 219 (M): CA 57.982 57.982 57.558 0.424 RESID 219 (M): CB 32.437 32.437 32.262 0.175 RESID 219 (M): H 8.013 8.013 8.416 -0.403 RESID 220 (A): N 121.361 121.361 121.414 -0.053 RESID 220 (A): HA 3.911 3.911 3.900 0.011 RESID 220 (A): C 179.099 179.099 179.167 -0.068 RESID 220 (A): CA 55.165 55.165 54.731 0.434 RESID 220 (A): CB 18.042 18.042 18.128 -0.086 RESID 220 (A): H 8.349 8.349 7.603 0.746 RESID 221 (M): N 114.957 114.957 118.103 -3.146 RESID 221 (M): HA 4.245 4.245 4.159 0.086 RESID 221 (M): C 178.381 178.381 178.372 0.009 RESID 221 (M): CA 57.652 57.652 58.005 -0.353 RESID 221 (M): CB 32.256 32.256 31.862 0.394 RESID 221 (M): H 7.872 7.872 8.141 -0.269 RESID 222 (L): N 120.635 120.635 118.410 2.225 RESID 222 (L): HA 4.198 4.198 4.033 0.165 RESID 222 (L): C 178.808 178.808 179.170 -0.362 RESID 222 (L): CA 57.339 57.339 57.580 -0.241 RESID 222 (L): CB 42.080 42.080 41.112 0.968 RESID 222 (L): H 7.777 7.777 7.829 -0.052 RESID 223 (V): N 116.988 116.988 118.184 -1.196 RESID 223 (V): HA 3.782 3.782 3.564 0.218 RESID 223 (V): C 177.088 177.088 178.089 -1.001 RESID 223 (V): CA 64.764 64.764 66.434 -1.670 RESID 223 (V): CB 31.934 31.934 31.186 0.748 RESID 223 (V): H 7.858 7.858 7.737 0.121 RESID 224 (E): N 118.582 118.582 119.203 -0.621 RESID 224 (E): HA 4.133 4.133 4.198 -0.065 RESID 224 (E): C 177.274 177.274 179.090 -1.816 RESID 224 (E): CA 57.739 57.739 58.666 -0.927 RESID 224 (E): CB 28.961 28.961 29.500 -0.539 RESID 224 (E): H 8.081 8.081 7.648 0.433 RESID 225 (S): N 113.004 113.004 115.586 -2.582 RESID 225 (S): HA 4.498 4.498 4.424 0.074 RESID 225 (S): C 174.990 174.990 176.553 -1.563 RESID 225 (S): CA 59.224 59.224 60.788 -1.564 RESID 225 (S): CB 63.845 63.845 63.538 0.307 RESID 225 (S): H 7.871 7.871 7.871 -0.000 RESID 226 (Q): N 121.028 121.028 121.819 -0.791 RESID 226 (Q): HA 4.487 4.487 4.296 0.191 RESID 226 (Q): C 176.567 176.567 177.689 -1.122 RESID 226 (Q): CA 55.489 55.489 56.296 -0.807 RESID 226 (Q): CB 28.198 28.198 28.199 -0.001 RESID 226 (Q): H 8.023 8.023 7.953 0.070 RESID 227 (G): N 108.578 108.578 108.438 0.140 RESID 227 (G): C 175.181 175.181 175.726 -0.545 RESID 227 (G): CA 47.163 47.163 46.717 0.446 RESID 227 (G): H 8.227 8.227 8.633 -0.406 RESID 228 (E): N 120.335 120.335 120.548 -0.213 RESID 228 (E): HA 4.240 4.240 4.056 0.184 RESID 228 (E): C 178.110 178.110 178.657 -0.547 RESID 228 (E): CA 58.371 58.371 59.206 -0.836 RESID 228 (E): CB 29.022 29.022 29.342 -0.320 RESID 228 (E): H 8.439 8.439 7.584 0.855 RESID 229 (M): N 118.999 118.999 118.364 0.635 RESID 229 (M): HA 4.264 4.264 4.363 -0.099 RESID 229 (M): C 177.966 177.966 178.705 -0.739 RESID 229 (M): CA 57.836 57.836 56.552 1.284 RESID 229 (M): CB 32.542 32.542 32.830 -0.288 RESID 229 (M): H 8.063 8.063 8.041 0.022 RESID 230 (I): N 118.926 118.926 120.633 -1.707 RESID 230 (I): HA 3.724 3.724 3.625 0.099 RESID 230 (I): C 177.199 177.199 177.640 -0.441 RESID 230 (I): CA 64.318 64.318 64.542 -0.224 RESID 230 (I): CB 36.634 36.634 37.803 -1.169 RESID 230 (I): H 8.094 8.094 7.734 0.360 RESID 231 (D): N 120.142 120.142 119.775 0.367 RESID 231 (D): HA 4.402 4.402 4.387 0.015 RESID 231 (D): C 178.376 178.376 178.654 -0.278 RESID 231 (D): CA 57.251 57.251 57.523 -0.272 RESID 231 (D): CB 40.576 40.576 40.676 -0.100 RESID 231 (D): H 8.017 8.017 7.681 0.336 RESID 232 (R): N 118.772 118.772 119.495 -0.723 RESID 232 (R): HA 4.182 4.182 4.060 0.122 RESID 232 (R): C 179.319 179.319 179.216 0.103 RESID 232 (R): CA 58.325 58.325 58.585 -0.260 RESID 232 (R): CB 29.957 29.957 29.598 0.359 RESID 232 (R): H 7.867 7.867 7.840 0.027 RESID 233 (I): N 121.049 121.049 118.412 2.637 RESID 233 (I): HA 3.782 3.782 3.842 -0.060 RESID 233 (I): C 177.345 177.345 177.423 -0.078 RESID 233 (I): CA 65.316 65.316 63.864 1.452 RESID 233 (I): CB 36.915 36.915 37.962 -1.046 RESID 233 (I): H 8.350 8.350 7.455 0.895 RESID 234 (E): N 119.447 119.447 120.080 -0.633 RESID 234 (E): HA 3.838 3.838 3.997 -0.159 RESID 234 (E): C 177.650 177.650 179.000 -1.350 RESID 234 (E): CA 59.954 59.954 59.508 0.446 RESID 234 (E): CB 28.443 28.443 29.526 -1.083 RESID 234 (E): H 8.631 8.631 7.988 0.643 RESID 235 (Y): N 118.498 118.498 119.550 -1.052 RESID 235 (Y): HA 4.268 4.268 4.197 0.071 RESID 235 (Y): C 177.696 177.696 177.639 0.057 RESID 235 (Y): CA 60.773 60.773 61.047 -0.275 RESID 235 (Y): CB 38.560 38.560 38.231 0.329 RESID 235 (Y): H 8.256 8.256 7.958 0.298 RESID 236 (N): N 117.951 117.951 118.033 -0.082 RESID 236 (N): HA 4.470 4.470 4.404 0.066 RESID 236 (N): C 177.240 177.240 177.301 -0.061 RESID 236 (N): CA 56.520 56.520 56.048 0.472 RESID 236 (N): CB 39.307 39.307 38.286 1.021 RESID 236 (N): H 8.006 8.006 7.597 0.409 RESID 237 (V): N 120.125 120.125 119.651 0.474 RESID 237 (V): HA 3.644 3.644 3.581 0.063 RESID 237 (V): C 177.249 177.249 177.380 -0.131 RESID 237 (V): CA 66.947 66.947 65.924 1.022 RESID 237 (V): CB 31.552 31.552 30.924 0.628 RESID 237 (V): H 8.610 8.610 8.366 0.244 RESID 238 (E): N 118.970 118.970 118.943 0.027 RESID 238 (E): HA 3.847 3.847 3.708 0.139 RESID 238 (E): C 178.608 178.608 178.627 -0.019 RESID 238 (E): CA 59.901 59.901 59.864 0.037 RESID 238 (E): CB 28.611 28.611 29.023 -0.412 RESID 238 (E): H 8.418 8.418 7.753 0.665 RESID 239 (H): N 115.486 115.486 118.372 -2.886 RESID 239 (H): HA 4.426 4.426 4.309 0.117 RESID 239 (H): C 176.835 176.835 177.092 -0.257 RESID 239 (H): CA 58.269 58.269 59.298 -1.029 RESID 239 (H): CB 28.448 28.448 29.971 -1.523 RESID 239 (H): H 7.990 7.990 7.514 0.476 RESID 240 (A): N 123.105 123.105 120.411 2.694 RESID 240 (A): HA 4.162 4.162 4.125 0.037 RESID 240 (A): C 178.613 178.613 180.397 -1.784 RESID 240 (A): CA 55.386 55.386 54.759 0.627 RESID 240 (A): CB 18.592 18.592 18.200 0.392 RESID 240 (A): H 8.147 8.147 7.752 0.395 RESID 241 (V): N 117.142 117.142 118.817 -1.675 RESID 241 (V): HA 3.505 3.505 3.651 -0.146 RESID 241 (V): C 177.530 177.530 177.376 0.154 RESID 241 (V): CA 66.823 66.823 66.482 0.341 RESID 241 (V): CB 31.286 31.286 31.533 -0.247 RESID 241 (V): H 8.273 8.273 7.979 0.294 RESID 242 (D): N 118.787 118.787 120.925 -2.138 RESID 242 (D): HA 4.334 4.334 4.255 0.079 RESID 242 (D): C 178.056 178.056 178.468 -0.412 RESID 242 (D): CA 57.492 57.492 57.257 0.235 RESID 242 (D): CB 40.844 40.844 40.740 0.104 RESID 242 (D): H 7.979 7.979 8.325 -0.346 RESID 243 (Y): N 118.780 118.780 119.762 -0.982 RESID 243 (Y): HA 4.053 4.053 3.983 0.070 RESID 243 (Y): C 178.107 178.107 177.779 0.328 RESID 243 (Y): CA 61.771 61.771 61.643 0.128 RESID 243 (Y): CB 38.716 38.716 38.181 0.535 RESID 243 (Y): H 7.899 7.899 7.724 0.175 RESID 244 (V): N 118.576 118.576 117.255 1.321 RESID 244 (V): HA 3.515 3.515 3.361 0.154 RESID 244 (V): C 177.290 177.290 178.104 -0.814 RESID 244 (V): CA 66.748 66.748 66.068 0.680 RESID 244 (V): CB 31.458 31.458 31.312 0.146 RESID 244 (V): H 8.168 8.168 8.017 0.151 RESID 245 (E): N 118.259 118.259 119.170 -0.911 RESID 245 (E): HA 3.859 3.859 3.976 -0.117 RESID 245 (E): C 178.882 178.882 179.145 -0.263 RESID 245 (E): CA 59.836 59.836 59.479 0.357 RESID 245 (E): CB 28.159 28.159 29.400 -1.241 RESID 245 (E): H 8.660 8.660 7.957 0.703 RESID 246 (R): N 118.067 118.067 117.374 0.693 RESID 246 (R): HA 4.025 4.025 4.130 -0.105 RESID 246 (R): C 177.943 177.943 176.972 0.971 RESID 246 (R): CA 58.811 58.811 57.919 0.892 RESID 246 (R): CB 30.026 30.026 30.424 -0.398 RESID 246 (R): H 7.939 7.939 8.030 -0.091 RESID 247 (A): N 121.118 121.118 120.311 0.807 RESID 247 (A): HA 4.130 4.130 4.134 -0.004 RESID 247 (A): C 179.284 179.284 179.195 0.089 RESID 247 (A): CA 54.422 54.422 53.782 0.640 RESID 247 (A): CB 18.630 18.630 18.920 -0.290 RESID 247 (A): H 7.864 7.864 7.548 0.316 RESID 248 (V): HA 4.133 4.133 3.579 0.554 RESID 248 (V): C 176.226 176.226 177.866 -1.640 RESID 248 (V): CA 62.809 62.809 65.861 -3.052 RESID 248 (V): CB 32.530 32.530 31.855 0.675 RESID 248 (V): H 7.795 7.795 8.352 -0.557 RESID 249 (S): N 115.834 115.834 115.093 0.741 RESID 249 (S): HA 4.388 4.388 4.002 0.386 RESID 249 (S): C 174.487 174.487 176.138 -1.651 RESID 249 (S): CA 59.228 59.228 61.265 -2.037 RESID 249 (S): CB 63.749 63.749 62.529 1.220 RESID 249 (S): H 7.763 7.763 7.860 -0.097 RESID 250 (D): N 121.506 121.506 119.389 2.117 RESID 250 (D): HA 4.386 4.386 4.627 -0.241 RESID 250 (D): C 177.084 177.084 177.582 -0.498 RESID 250 (D): CA 54.533 54.533 56.061 -1.528 RESID 250 (D): CB 41.098 41.098 41.353 -0.255 RESID 250 (D): H 8.323 8.323 8.367 -0.044 RESID 251 (T): N 114.645 114.645 113.317 1.328 RESID 251 (T): HA 4.194 4.194 4.182 0.012 RESID 251 (T): C 175.317 175.317 175.696 -0.379 RESID 251 (T): CA 63.430 63.430 64.342 -0.912 RESID 251 (T): CB 69.285 69.285 69.065 0.220 RESID 251 (T): H 8.037 8.037 8.096 -0.059 RESID 252 (K): N 121.703 121.703 120.065 1.638 RESID 252 (K): HA 4.192 4.192 4.268 -0.076 RESID 252 (K): C 177.074 177.074 176.612 0.462 RESID 252 (K): CA 57.401 57.401 56.865 0.536 RESID 252 (K): CB 32.143 32.143 33.292 -1.149 RESID 252 (K): H 8.234 8.234 7.717 0.517 RESID 253 (K): N 119.499 119.499 116.418 3.081 RESID 253 (K): HA 4.213 4.213 3.969 0.244 RESID 253 (K): C 176.337 176.337 176.490 -0.153 RESID 253 (K): CA 57.015 57.015 57.510 -0.495 RESID 253 (K): CB 32.840 32.840 31.843 0.997 RESID 253 (K): H 7.880 7.880 8.152 -0.272 RESID 254 (A): N 123.231 123.231 120.961 2.270 RESID 254 (A): HA 4.285 4.285 4.176 0.109 RESID 254 (A): C 177.856 177.856 178.123 -0.267 RESID 254 (A): CA 52.979 52.979 54.371 -1.392 RESID 254 (A): CB 19.004 19.004 19.089 -0.085 RESID 254 (A): H 8.020 8.020 8.053 -0.033 RESID 255 (V): N 117.933 117.933 116.754 1.179 RESID 255 (V): HA 4.008 4.008 4.114 -0.106 RESID 255 (V): C 176.379 176.379 175.319 1.060 RESID 255 (V): CA 62.951 62.951 62.366 0.585 RESID 255 (V): CB 32.572 32.572 32.696 -0.124 RESID 255 (V): H 7.882 7.882 7.863 0.019 RESID 256 (K): N 122.825 122.825 120.182 2.643 RESID 256 (K): HA 4.188 4.188 4.070 0.118 RESID 256 (K): C 176.537 176.537 175.226 1.311 RESID 256 (K): CA 57.037 57.037 58.008 -0.971 RESID 256 (K): CB 32.665 32.665 30.480 2.185 RESID 256 (K): H 8.109 8.109 8.471 -0.362 RESID 257 (Y): N 119.393 119.393 117.811 1.582 RESID 257 (Y): HA 4.529 4.529 4.527 0.002 RESID 257 (Y): C 175.850 175.850 174.648 1.202 RESID 257 (Y): CA 58.124 58.124 57.722 0.402 RESID 257 (Y): CB 38.603 38.603 38.847 -0.244 RESID 257 (Y): H 7.921 7.921 8.141 -0.220 RESID 258 (Q): N 120.883 120.883 121.886 -1.003 RESID 258 (Q): HA 4.276 4.276 3.678 0.598 RESID 258 (Q): C 176.209 176.209 176.729 -0.520 RESID 258 (Q): CA 56.411 56.411 56.954 -0.543 RESID 258 (Q): CB 29.223 29.223 29.080 0.143 RESID 258 (Q): H 8.122 8.122 8.307 -0.185 RESID 259 (S): N 116.610 116.610 116.037 0.573 RESID 259 (S): HA 4.401 4.401 4.177 0.224 RESID 259 (S): C 175.485 175.485 176.913 -1.428 RESID 259 (S): CA 58.908 58.908 60.096 -1.188 RESID 259 (S): CB 63.212 63.212 63.061 0.151 RESID 259 (S): H 8.243 8.243 8.359 -0.116 RESID 260 (K): N 123.792 123.792 123.433 0.359 RESID 260 (K): HA 4.155 4.155 3.992 0.163 RESID 260 (K): C 177.812 177.812 178.534 -0.722 RESID 260 (K): CA 58.295 58.295 59.343 -1.048 RESID 260 (K): CB 31.823 31.823 32.220 -0.397 RESID 260 (K): H 8.459 8.459 8.381 0.078 RESID 261 (A): N 122.222 122.222 119.972 2.250 RESID 261 (A): HA 4.190 4.190 4.010 0.180 RESID 261 (A): C 179.093 179.093 179.509 -0.416 RESID 261 (A): CA 54.348 54.348 54.534 -0.186 RESID 261 (A): CB 18.713 18.713 18.084 0.629 RESID 261 (A): H 8.127 8.127 8.308 -0.181 RESID 262 (R): N 119.361 119.361 118.650 0.711 RESID 262 (R): HA 4.044 4.044 4.013 0.031 RESID 262 (R): C 177.637 177.637 178.346 -0.709 RESID 262 (R): CA 58.982 58.982 59.300 -0.318 RESID 262 (R): CB 29.255 29.255 30.122 -0.867 RESID 262 (R): H 7.981 7.981 7.714 0.267 RESID 263 (R): N 118.635 118.635 118.643 -0.008 RESID 263 (R): HA 3.881 3.881 4.159 -0.278 RESID 263 (R): C 177.705 177.705 179.052 -1.347 RESID 263 (R): CA 59.421 59.421 58.304 1.117 RESID 263 (R): CB 29.195 29.195 29.846 -0.651 RESID 263 (R): H 8.134 8.134 7.835 0.299 RESID 264 (K): N 118.667 118.667 119.476 -0.809 RESID 264 (K): HA 3.953 3.953 4.176 -0.223 RESID 264 (K): C 177.731 177.731 178.382 -0.651 RESID 264 (K): CA 59.864 59.864 57.880 1.984 RESID 264 (K): CB 32.175 32.175 32.139 0.036 RESID 264 (K): H 7.935 7.935 8.280 -0.345 RESID 265 (K): N 117.648 117.648 120.362 -2.714 RESID 265 (K): HA 3.873 3.873 4.002 -0.129 RESID 265 (K): C 178.066 178.066 178.759 -0.693 RESID 265 (K): CA 60.158 60.158 59.558 0.600 RESID 265 (K): CB 32.371 32.371 32.187 0.184 RESID 265 (K): H 7.796 7.796 7.656 0.140 RESID 266 (I): N 117.163 117.163 117.972 -0.809 RESID 266 (I): HA 3.583 3.583 3.735 -0.152 RESID 266 (I): C 177.318 177.318 177.485 -0.167 RESID 266 (I): CA 65.301 65.301 64.741 0.560 RESID 266 (I): CB 36.677 36.677 38.135 -1.458 RESID 266 (I): H 8.130 8.130 7.620 0.509 RESID 267 (M): N 118.117 118.117 115.392 2.725 RESID 267 (M): HA 4.017 4.017 4.291 -0.274 RESID 267 (M): C 178.209 178.209 177.106 1.103 RESID 267 (M): CA 59.376 59.376 57.807 1.569 RESID 267 (M): CB 31.688 31.688 33.219 -1.531 RESID 267 (M): H 8.254 8.254 7.544 0.710 RESID 268 (I): N 119.181 119.181 118.702 0.479 RESID 268 (I): HA 3.564 3.564 3.916 -0.352 RESID 268 (I): C 177.990 177.990 177.430 0.560 RESID 268 (I): CA 66.043 66.043 64.138 1.905 RESID 268 (I): CB 37.361 37.361 38.846 -1.485 RESID 268 (I): H 8.283 8.283 7.516 0.767 RESID 269 (I): N 120.276 120.276 120.361 -0.085 RESID 269 (I): HA 3.547 3.547 3.718 -0.171 RESID 269 (I): C 177.703 177.703 177.898 -0.195 RESID 269 (I): CA 66.263 66.263 66.031 0.232 RESID 269 (I): CB 37.391 37.391 37.674 -0.283 RESID 269 (I): H 8.194 8.194 8.462 -0.268 RESID 270 (I): N 118.447 118.447 119.575 -1.128 RESID 270 (I): HA 3.518 3.518 3.718 -0.200 RESID 270 (I): C 177.667 177.667 178.217 -0.550 RESID 270 (I): CA 66.082 66.082 64.408 1.674 RESID 270 (I): CB 37.342 37.342 37.222 0.120 RESID 270 (I): H 8.563 8.563 7.931 0.632 RESID 271 (C): N 116.817 116.817 119.373 -2.556 RESID 271 (C): HA 3.974 3.974 4.284 -0.310 RESID 271 (C): C 176.414 176.414 176.526 -0.112 RESID 271 (C): CA 64.957 64.957 61.677 3.280 RESID 271 (C): CB 26.969 26.969 27.810 -0.841 RESID 271 (C): H 8.247 8.247 7.539 0.708 RESID 272 (C): N 116.793 116.793 121.258 -4.465 RESID 272 (C): HA 3.992 3.992 4.084 -0.092 RESID 272 (C): C 176.377 176.377 177.129 -0.752 RESID 272 (C): CA 64.853 64.853 62.412 2.441 RESID 272 (C): CB 26.896 26.896 26.627 0.270 RESID 272 (C): H 8.268 8.268 8.192 0.076 RESID 273 (V): N 119.529 119.529 120.576 -1.047 RESID 273 (V): HA 3.508 3.508 3.625 -0.117 RESID 273 (V): C 177.196 177.196 178.032 -0.836 RESID 273 (V): CA 66.849 66.849 66.163 0.686 RESID 273 (V): CB 31.230 31.230 31.904 -0.674 RESID 273 (V): H 8.281 8.281 8.481 -0.200 RESID 274 (I): N 118.463 118.463 119.927 -1.464 RESID 274 (I): HA 3.539 3.539 3.654 -0.115 RESID 274 (I): C 177.642 177.642 177.656 -0.014 RESID 274 (I): CA 65.645 65.645 64.720 0.925 RESID 274 (I): CB 36.918 36.918 38.032 -1.114 RESID 274 (I): H 8.187 8.187 7.436 0.751 RESID 275 (L): N 118.477 118.477 120.163 -1.686 RESID 275 (L): HA 3.965 3.965 3.808 0.157 RESID 275 (L): C 178.758 178.758 178.998 -0.240 RESID 275 (L): CA 58.358 58.358 58.297 0.061 RESID 275 (L): CB 41.568 41.568 41.451 0.117 RESID 275 (L): H 8.348 8.348 8.736 -0.388 RESID 276 (G): N 106.439 106.439 105.206 1.233 RESID 276 (G): C 174.680 174.680 176.056 -1.376 RESID 276 (G): CA 47.573 47.573 46.843 0.730 RESID 276 (G): H 8.625 8.625 7.703 0.922 RESID 277 (I): N 121.388 121.388 122.006 -0.618 RESID 277 (I): HA 3.635 3.635 3.882 -0.247 RESID 277 (I): C 178.896 178.896 177.533 1.363 RESID 277 (I): CA 65.852 65.852 63.779 2.073 RESID 277 (I): CB 37.514 37.514 38.151 -0.637 RESID 277 (I): H 8.432 8.432 8.037 0.395 RESID 278 (I): N 122.150 122.150 120.746 1.404 RESID 278 (I): HA 3.583 3.583 3.615 -0.032 RESID 278 (I): C 179.111 179.111 178.741 0.370 RESID 278 (I): CA 66.047 66.047 64.083 1.964 RESID 278 (I): CB 37.667 37.667 36.496 1.171 RESID 278 (I): H 8.409 8.409 8.178 0.231 RESID 279 (I): N 121.749 121.749 121.389 0.360 RESID 279 (I): HA 3.571 3.571 3.647 -0.076 RESID 279 (I): C 177.834 177.834 177.179 0.655 RESID 279 (I): CA 66.021 66.021 65.035 0.986 RESID 279 (I): CB 37.514 37.514 37.671 -0.157 RESID 279 (I): H 8.880 8.880 7.467 1.413 RESID 280 (A): N 121.381 121.381 119.413 1.968 RESID 280 (A): HA 3.922 3.922 4.051 -0.129 RESID 280 (A): C 179.122 179.122 179.607 -0.485 RESID 280 (A): CA 55.524 55.524 54.812 0.711 RESID 280 (A): CB 18.533 18.533 17.782 0.751 RESID 280 (A): H 8.828 8.828 7.722 1.106 RESID 281 (S): N 110.877 110.877 114.154 -3.277 RESID 281 (S): HA 4.189 4.189 4.324 -0.135 RESID 281 (S): C 175.311 175.311 177.485 -2.174 RESID 281 (S): CA 61.913 61.913 61.447 0.466 RESID 281 (S): CB 63.680 63.680 62.751 0.929 RESID 281 (S): H 8.223 8.223 8.140 0.083 RESID 282 (T): N 114.883 114.883 119.244 -4.361 RESID 282 (T): HA 4.222 4.222 3.997 0.225 RESID 282 (T): C 176.463 176.463 176.456 0.007 RESID 282 (T): CA 64.916 64.916 66.413 -1.497 RESID 282 (T): CB 69.227 69.227 68.544 0.683 RESID 282 (T): H 7.854 7.854 7.774 0.080 RESID 283 (I): N 119.990 119.990 117.508 2.482 RESID 283 (I): HA 4.060 4.060 4.139 -0.079 RESID 283 (I): C 176.934 176.934 177.560 -0.626 RESID 283 (I): CA 63.229 63.229 61.920 1.309 RESID 283 (I): CB 37.993 37.993 37.499 0.493 RESID 283 (I): H 8.222 8.222 7.565 0.657 RESID 284 (G): N 106.405 106.405 108.560 -2.155 RESID 284 (G): C 174.100 174.100 175.645 -1.545 RESID 284 (G): CA 46.073 46.073 45.528 0.545 RESID 284 (G): H 8.116 8.116 8.295 -0.179 RESID 285 (G): N 106.212 106.212 108.120 -1.908 RESID 285 (G): C 175.550 175.550 175.392 0.158 RESID 285 (G): CA 46.052 46.052 44.922 1.131 RESID 285 (G): H 7.845 7.845 7.836 0.009 RESID 286 (I): N 117.370 117.370 120.626 -3.256 RESID 286 (I): HA 3.849 3.849 3.814 0.035 RESID 286 (I): C 175.376 175.376 176.862 -1.486 RESID 286 (I): CA 63.071 63.071 63.638 -0.567 RESID 286 (I): CB 38.006 38.006 38.124 -0.118 RESID 286 (I): H 7.720 7.720 7.705 0.015 RESID 287 (F): N 117.041 117.041 118.509 -1.468 RESID 287 (F): HA 4.708 4.708 4.397 0.311 RESID 287 (F): C 175.096 175.096 176.775 -1.679 RESID 287 (F): CA 57.297 57.297 59.277 -1.980 RESID 287 (F): CB 39.358 39.358 40.134 -0.776 RESID 287 (F): H 8.079 8.079 8.064 0.015 N HA C CA CB H RESID 182 (H): ----- 0.025 0.682 -0.786 -1.768 ----- RESID 183 (M): -2.043 -0.026 -1.008 -0.481 -0.233 0.048 RESID 184 (D): -2.353 0.016 -0.527 -0.823 0.195 -0.350 RESID 185 (S): 0.668 0.189 1.568 -0.606 1.407 0.027 RESID 186 (S): 1.260 -0.335 1.059 1.268 -0.691 0.585 RESID 187 (I): 2.029 -0.461 1.427 1.454 0.115 0.080 RESID 188 (S): 0.529 0.069 0.628 1.446 0.656 -0.079 RESID 189 (K): -0.468 0.093 0.353 -0.049 -0.070 -0.476 RESID 190 (Q): 1.121 0.142 -0.406 -1.363 0.967 -0.463 RESID 191 (A): 1.617 0.019 -1.351 -0.450 0.683 -0.005 RESID 192 (L): -0.461 0.072 -0.640 -0.329 -0.185 0.374 RESID 193 (S): -0.333 0.154 -0.605 -0.065 0.212 -0.445 RESID 194 (E): -1.231 0.302 -0.186 -1.513 0.033 -0.569 RESID 195 (I): -0.443 0.025 0.027 0.457 -0.132 0.142 RESID 196 (E): -0.259 0.035 0.553 0.201 0.651 -0.190 RESID 197 (T): -2.794 0.066 -0.586 -0.296 0.465 0.283 RESID 198 (R): 0.199 0.437 -0.187 -2.176 -0.230 0.123 RESID 199 (H): 3.510 -0.173 -1.082 0.199 -2.335 0.796 RESID 200 (S): -0.518 -0.014 0.226 -0.846 -0.305 -0.233 RESID 201 (E): 0.235 0.035 -0.453 -0.509 -0.820 1.054 RESID 202 (I): -0.618 0.052 -0.780 -0.766 -0.473 0.725 RESID 203 (I): 3.233 0.123 0.450 -1.215 0.178 0.231 RESID 204 (K): -0.745 0.178 0.203 -0.543 0.013 0.170 RESID 205 (L): 2.006 0.247 -0.418 -0.449 -0.087 -0.357 RESID 206 (E): -0.471 -0.049 -1.003 0.535 -0.783 0.629 RESID 207 (N): -1.439 0.005 -0.167 0.082 -0.004 0.172 RESID 208 (S): 1.250 -0.123 -0.882 0.787 0.272 -0.130 RESID 209 (I): -2.205 -0.096 -0.450 0.104 -0.820 0.104 RESID 210 (R): 2.112 -0.180 -0.217 0.608 -0.576 0.480 RESID 211 (E): -2.976 -0.031 0.307 -0.325 -0.860 0.078 RESID 212 (L): 0.779 0.126 -0.884 -0.751 0.039 0.269 RESID 213 (H): -0.936 -0.034 -1.158 -0.043 -0.737 0.612 RESID 214 (D): -0.440 0.201 -0.722 0.185 -1.263 0.711 RESID 215 (M): 0.278 0.235 -0.020 -0.378 0.366 0.228 RESID 216 (F): -1.831 0.269 -0.174 -0.936 -0.174 0.066 RESID 217 (M): 2.160 -0.020 1.176 -0.671 -1.389 -0.180 RESID 218 (D): -1.657 0.087 -0.301 -0.385 -1.172 -0.006 RESID 219 (M): -0.246 0.065 0.024 0.424 0.175 -0.403 RESID 220 (A): -0.053 0.011 -0.068 0.434 -0.086 0.746 RESID 221 (M): -3.146 0.086 0.009 -0.353 0.394 -0.269 RESID 222 (L): 2.225 0.165 -0.362 -0.241 0.968 -0.052 RESID 223 (V): -1.196 0.218 -1.001 -1.670 0.748 0.121 RESID 224 (E): -0.621 -0.065 -1.816 -0.927 -0.539 0.433 RESID 225 (S): -2.582 0.074 -1.563 -1.564 0.307 -0.000 RESID 226 (Q): -0.791 0.191 -1.122 -0.807 -0.001 0.070 RESID 227 (G): 0.140 ----- -0.545 0.446 ----- -0.406 RESID 228 (E): -0.213 0.184 -0.547 -0.836 -0.320 0.855 RESID 229 (M): 0.635 -0.099 -0.739 1.284 -0.288 0.022 RESID 230 (I): -1.707 0.099 -0.441 -0.224 -1.169 0.360 RESID 231 (D): 0.367 0.015 -0.278 -0.272 -0.100 0.336 RESID 232 (R): -0.723 0.122 0.103 -0.260 0.359 0.027 RESID 233 (I): 2.637 -0.060 -0.078 1.452 -1.046 0.895 RESID 234 (E): -0.633 -0.159 -1.350 0.446 -1.083 0.643 RESID 235 (Y): -1.052 0.071 0.057 -0.275 0.329 0.298 RESID 236 (N): -0.082 0.066 -0.061 0.472 1.021 0.409 RESID 237 (V): 0.474 0.063 -0.131 1.022 0.628 0.244 RESID 238 (E): 0.027 0.139 -0.019 0.037 -0.412 0.665 RESID 239 (H): -2.886 0.117 -0.257 -1.029 -1.523 0.476 RESID 240 (A): 2.694 0.037 -1.784 0.627 0.392 0.395 RESID 241 (V): -1.675 -0.146 0.154 0.341 -0.247 0.294 RESID 242 (D): -2.138 0.079 -0.412 0.235 0.104 -0.346 RESID 243 (Y): -0.982 0.070 0.328 0.128 0.535 0.175 RESID 244 (V): 1.321 0.154 -0.814 0.680 0.146 0.151 RESID 245 (E): -0.911 -0.117 -0.263 0.357 -1.241 0.703 RESID 246 (R): 0.693 -0.105 0.971 0.892 -0.398 -0.091 RESID 247 (A): 0.807 -0.004 0.089 0.640 -0.290 0.316 RESID 248 (V): ----- 0.554 -1.640 -3.052 0.675 -0.557 RESID 249 (S): 0.741 0.386 -1.651 -2.037 1.220 -0.097 RESID 250 (D): 2.117 -0.241 -0.498 -1.528 -0.255 -0.044 RESID 251 (T): 1.328 0.012 -0.379 -0.912 0.220 -0.059 RESID 252 (K): 1.638 -0.076 0.462 0.536 -1.149 0.517 RESID 253 (K): 3.081 0.244 -0.153 -0.495 0.997 -0.272 RESID 254 (A): 2.270 0.109 -0.267 -1.392 -0.085 -0.033 RESID 255 (V): 1.179 -0.106 1.060 0.585 -0.124 0.019 RESID 256 (K): 2.643 0.118 1.311 -0.971 2.185 -0.362 RESID 257 (Y): 1.582 0.002 1.202 0.402 -0.244 -0.220 RESID 258 (Q): -1.003 0.598 -0.520 -0.543 0.143 -0.185 RESID 259 (S): 0.573 0.224 -1.428 -1.188 0.151 -0.116 RESID 260 (K): 0.359 0.163 -0.722 -1.048 -0.397 0.078 RESID 261 (A): 2.250 0.180 -0.416 -0.186 0.629 -0.181 RESID 262 (R): 0.711 0.031 -0.709 -0.318 -0.867 0.267 RESID 263 (R): -0.008 -0.278 -1.347 1.117 -0.651 0.299 RESID 264 (K): -0.809 -0.223 -0.651 1.984 0.036 -0.345 RESID 265 (K): -2.714 -0.129 -0.693 0.600 0.184 0.140 RESID 266 (I): -0.809 -0.152 -0.167 0.560 -1.458 0.509 RESID 267 (M): 2.725 -0.274 1.103 1.569 -1.531 0.710 RESID 268 (I): 0.479 -0.352 0.560 1.905 -1.485 0.767 RESID 269 (I): -0.085 -0.171 -0.195 0.232 -0.283 -0.268 RESID 270 (I): -1.128 -0.200 -0.550 1.674 0.120 0.632 RESID 271 (C): -2.556 -0.310 -0.112 3.280 -0.841 0.708 RESID 272 (C): -4.465 -0.092 -0.752 2.441 0.270 0.076 RESID 273 (V): -1.047 -0.117 -0.836 0.686 -0.674 -0.200 RESID 274 (I): -1.464 -0.115 -0.014 0.925 -1.114 0.751 RESID 275 (L): -1.686 0.157 -0.240 0.061 0.117 -0.388 RESID 276 (G): 1.233 ----- -1.376 0.730 ----- 0.922 RESID 277 (I): -0.618 -0.247 1.363 2.073 -0.637 0.395 RESID 278 (I): 1.404 -0.032 0.370 1.964 1.171 0.231 RESID 279 (I): 0.360 -0.076 0.655 0.986 -0.157 1.413 RESID 280 (A): 1.968 -0.129 -0.485 0.711 0.751 1.106 RESID 281 (S): -3.277 -0.135 -2.174 0.466 0.929 0.083 RESID 282 (T): -4.361 0.225 0.007 -1.497 0.683 0.080 RESID 283 (I): 2.482 -0.079 -0.626 1.309 0.493 0.657 RESID 284 (G): -2.155 ----- -1.545 0.545 ----- -0.179 RESID 285 (G): -1.908 ----- 0.158 1.131 ----- 0.009 RESID 286 (I): -3.256 0.035 -1.486 -0.567 -0.118 0.015 RESID 287 (F): -1.468 0.311 -1.679 -1.980 -0.776 0.015 DATA CS_STAT_INFO N RMS: 1.738 ppm Count: 104 Average Difference: 0.140 +/- 1.741 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 111 Average Difference: -0.032 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 106 Average Difference: 0.307 +/- 0.779 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 107 Average Difference: -0.028 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 0.764 ppm Count: 103 Average Difference: 0.130 +/- 0.756 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 105 Average Difference: -0.176 +/- 0.406 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.804 -0.322 RESID 181 (S): CA 58.334 58.334 58.361 -0.027 RESID 181 (S): CB 63.984 63.984 63.994 -0.010 RESID 182 (H): HA 4.692 4.692 4.796 -0.104 RESID 182 (H): C 174.586 174.586 174.703 -0.117 RESID 182 (H): CA 55.925 55.925 56.864 -0.939 RESID 182 (H): CB 29.405 29.405 30.673 -1.268 RESID 183 (M): N 121.088 121.088 119.023 2.065 RESID 183 (M): HA 4.445 4.445 4.750 -0.305 RESID 183 (M): C 175.545 175.545 174.031 1.514 RESID 183 (M): CA 55.680 55.680 55.087 0.592 RESID 183 (M): CB 32.971 32.971 34.961 -1.990 RESID 183 (M): H 8.407 8.407 8.240 0.167 RESID 184 (D): N 121.533 121.533 119.772 1.761 RESID 184 (D): HA 4.610 4.610 5.176 -0.566 RESID 184 (D): C 176.262 176.262 174.200 2.062 RESID 184 (D): CA 54.388 54.388 53.846 0.542 RESID 184 (D): CB 41.339 41.339 43.157 -1.819 RESID 184 (D): H 8.274 8.274 9.141 -0.867 RESID 185 (S): N 115.983 115.983 117.601 -1.618 RESID 185 (S): HA 4.457 4.457 4.634 -0.177 RESID 185 (S): C 174.746 174.746 173.057 1.689 RESID 185 (S): CA 58.809 58.809 58.276 0.533 RESID 185 (S): CB 63.859 63.859 63.501 0.358 RESID 185 (S): H 8.207 8.207 8.584 -0.377 RESID 186 (S): N 118.113 118.113 119.683 -1.570 RESID 186 (S): HA 4.454 4.454 4.565 -0.111 RESID 186 (S): C 175.037 175.037 174.861 0.176 RESID 186 (S): CA 59.085 59.085 58.561 0.524 RESID 186 (S): CB 63.729 63.729 63.833 -0.104 RESID 186 (S): H 8.412 8.412 8.397 0.015 RESID 187 (I): N 122.109 122.109 121.573 0.536 RESID 187 (I): HA 4.100 4.100 4.284 -0.184 RESID 187 (I): C 176.356 176.356 175.490 0.866 RESID 187 (I): CA 62.299 62.299 60.762 1.537 RESID 187 (I): CB 38.038 38.038 38.328 -0.290 RESID 187 (I): H 8.251 8.251 8.706 -0.455 RESID 188 (S): N 117.464 117.464 113.215 4.249 RESID 188 (S): HA 4.284 4.284 4.506 -0.222 RESID 188 (S): C 175.196 175.196 174.135 1.061 RESID 188 (S): CA 59.718 59.718 57.545 2.172 RESID 188 (S): CB 63.585 63.585 63.533 0.052 RESID 188 (S): H 8.121 8.121 8.141 -0.020 RESID 189 (K): N 122.035 122.035 122.853 -0.818 RESID 189 (K): HA 4.105 4.105 4.046 0.059 RESID 189 (K): C 178.453 178.453 177.900 0.553 RESID 189 (K): CA 58.526 58.526 58.854 -0.328 RESID 189 (K): CB 32.401 32.401 32.233 0.168 RESID 189 (K): H 8.185 8.185 8.693 -0.508 RESID 190 (Q): N 119.706 119.706 120.412 -0.706 RESID 190 (Q): HA 4.156 4.156 4.120 0.036 RESID 190 (Q): C 177.554 177.554 178.327 -0.773 RESID 190 (Q): CA 58.010 58.010 58.621 -0.611 RESID 190 (Q): CB 28.827 28.827 28.059 0.768 RESID 190 (Q): H 8.166 8.166 8.633 -0.467 RESID 191 (A): N 122.733 122.733 121.375 1.358 RESID 191 (A): HA 4.142 4.142 4.143 -0.001 RESID 191 (A): C 178.843 178.843 179.850 -1.007 RESID 191 (A): CA 54.410 54.410 54.733 -0.323 RESID 191 (A): CB 18.632 18.632 17.818 0.814 RESID 191 (A): H 8.245 8.245 8.232 0.013 RESID 192 (L): N 117.872 117.872 117.809 0.063 RESID 192 (L): HA 4.134 4.134 4.083 0.051 RESID 192 (L): C 178.558 178.558 179.137 -0.579 RESID 192 (L): CA 57.246 57.246 57.057 0.189 RESID 192 (L): CB 41.748 41.748 42.171 -0.423 RESID 192 (L): H 8.054 8.054 8.049 0.005 RESID 193 (S): N 114.424 114.424 113.544 0.880 RESID 193 (S): HA 4.299 4.299 4.202 0.097 RESID 193 (S): C 176.327 176.327 176.762 -0.435 RESID 193 (S): CA 60.659 60.659 60.955 -0.296 RESID 193 (S): CB 63.268 63.268 63.121 0.147 RESID 193 (S): H 8.057 8.057 8.364 -0.307 RESID 194 (E): N 121.340 121.340 122.468 -1.128 RESID 194 (E): HA 4.230 4.230 3.923 0.307 RESID 194 (E): C 178.155 178.155 178.600 -0.445 RESID 194 (E): CA 58.121 58.121 59.091 -0.970 RESID 194 (E): CB 29.206 29.206 28.491 0.716 RESID 194 (E): H 8.039 8.039 8.801 -0.762 RESID 195 (I): N 119.134 119.134 120.639 -1.505 RESID 195 (I): HA 3.832 3.832 3.819 0.013 RESID 195 (I): C 177.279 177.279 177.483 -0.204 RESID 195 (I): CA 63.991 63.991 63.197 0.794 RESID 195 (I): CB 37.968 37.968 38.172 -0.204 RESID 195 (I): H 7.918 7.918 7.947 -0.029 RESID 196 (E): N 119.823 119.823 119.541 0.282 RESID 196 (E): HA 4.111 4.111 3.998 0.113 RESID 196 (E): C 178.239 178.239 177.468 0.771 RESID 196 (E): CA 58.518 58.518 58.754 -0.236 RESID 196 (E): CB 29.353 29.353 29.225 0.128 RESID 196 (E): H 8.159 8.159 8.501 -0.341 RESID 197 (T): N 112.638 112.638 113.748 -1.110 RESID 197 (T): HA 4.193 4.193 4.224 -0.031 RESID 197 (T): C 175.843 175.843 176.771 -0.928 RESID 197 (T): CA 64.214 64.214 64.799 -0.585 RESID 197 (T): CB 69.353 69.353 68.254 1.099 RESID 197 (T): H 7.976 7.976 7.686 0.290 RESID 198 (R): N 120.624 120.624 120.198 0.426 RESID 198 (R): HA 4.492 4.492 4.186 0.306 RESID 198 (R): C 176.678 176.678 177.298 -0.620 RESID 198 (R): CA 56.393 56.393 57.930 -1.537 RESID 198 (R): CB 29.911 29.911 29.571 0.340 RESID 198 (R): H 7.891 7.891 8.190 -0.299 RESID 199 (H): N 118.587 118.587 117.059 1.528 RESID 199 (H): HA 4.540 4.540 4.736 -0.196 RESID 199 (H): C 175.801 175.801 176.915 -1.114 RESID 199 (H): CA 57.741 57.741 57.983 -0.242 RESID 199 (H): CB 28.876 28.876 32.365 -3.489 RESID 199 (H): H 8.004 8.004 7.471 0.533 RESID 200 (S): N 115.289 115.289 116.228 -0.939 RESID 200 (S): HA 4.170 4.170 4.078 0.092 RESID 200 (S): C 176.444 176.444 176.448 -0.004 RESID 200 (S): CA 61.444 61.444 61.991 -0.547 RESID 200 (S): CB 62.952 62.952 63.201 -0.249 RESID 200 (S): H 8.501 8.501 8.370 0.131 RESID 201 (E): N 122.331 122.331 121.160 1.171 RESID 201 (E): HA 4.174 4.174 3.988 0.186 RESID 201 (E): C 178.089 178.089 178.789 -0.700 RESID 201 (E): CA 58.783 58.783 59.461 -0.678 RESID 201 (E): CB 28.655 28.655 29.471 -0.817 RESID 201 (E): H 8.724 8.724 7.834 0.890 RESID 202 (I): N 119.106 119.106 119.865 -0.759 RESID 202 (I): HA 3.789 3.789 3.658 0.131 RESID 202 (I): C 177.324 177.324 178.029 -0.705 RESID 202 (I): CA 64.184 64.184 65.020 -0.836 RESID 202 (I): CB 37.524 37.524 37.635 -0.111 RESID 202 (I): H 7.975 7.975 7.599 0.376 RESID 203 (I): N 119.885 119.885 119.662 0.223 RESID 203 (I): HA 3.836 3.836 3.942 -0.106 RESID 203 (I): C 178.007 178.007 178.697 -0.690 RESID 203 (I): CA 63.751 63.751 62.461 1.290 RESID 203 (I): CB 37.353 37.353 35.920 1.433 RESID 203 (I): H 7.705 7.705 7.556 0.149 RESID 204 (K): N 119.918 119.918 120.117 -0.199 RESID 204 (K): HA 4.160 4.160 4.001 0.159 RESID 204 (K): C 179.452 179.452 179.431 0.021 RESID 204 (K): CA 59.072 59.072 59.441 -0.369 RESID 204 (K): CB 32.297 32.297 32.255 0.042 RESID 204 (K): H 7.602 7.602 8.262 -0.660 RESID 205 (L): N 120.968 120.968 119.459 1.509 RESID 205 (L): HA 4.143 4.143 3.858 0.285 RESID 205 (L): C 178.426 178.426 179.122 -0.696 RESID 205 (L): CA 57.684 57.684 58.069 -0.385 RESID 205 (L): CB 41.765 41.765 41.637 0.128 RESID 205 (L): H 8.002 8.002 8.371 -0.369 RESID 206 (E): N 118.707 118.707 118.564 0.143 RESID 206 (E): HA 3.822 3.822 3.844 -0.022 RESID 206 (E): C 178.165 178.165 179.078 -0.913 RESID 206 (E): CA 60.003 60.003 59.808 0.195 RESID 206 (E): CB 28.634 28.634 29.391 -0.757 RESID 206 (E): H 8.499 8.499 8.177 0.322 RESID 207 (N): N 116.838 116.838 117.051 -0.213 RESID 207 (N): HA 4.505 4.505 4.447 0.058 RESID 207 (N): C 177.590 177.590 177.821 -0.231 RESID 207 (N): CA 55.969 55.969 55.816 0.154 RESID 207 (N): CB 38.386 38.386 38.387 -0.001 RESID 207 (N): H 8.361 8.361 8.213 0.148 RESID 208 (S): N 116.901 116.901 115.131 1.770 RESID 208 (S): HA 4.383 4.383 4.274 0.109 RESID 208 (S): C 175.599 175.599 176.279 -0.680 RESID 208 (S): CA 62.212 62.212 61.266 0.946 RESID 208 (S): CB 63.469 63.469 63.143 0.326 RESID 208 (S): H 8.095 8.095 8.232 -0.137 RESID 209 (I): N 120.945 120.945 122.026 -1.081 RESID 209 (I): HA 3.782 3.782 3.708 0.074 RESID 209 (I): C 177.524 177.524 177.845 -0.321 RESID 209 (I): CA 64.398 64.398 64.643 -0.245 RESID 209 (I): CB 37.161 37.161 37.993 -0.832 RESID 209 (I): H 8.060 8.060 7.770 0.290 RESID 210 (R): N 120.846 120.846 118.303 2.543 RESID 210 (R): HA 3.996 3.996 4.218 -0.222 RESID 210 (R): C 178.482 178.482 178.732 -0.250 RESID 210 (R): CA 59.779 59.779 59.396 0.383 RESID 210 (R): CB 29.646 29.646 30.145 -0.499 RESID 210 (R): H 8.074 8.074 7.558 0.516 RESID 211 (E): N 118.024 118.024 120.590 -2.566 RESID 211 (E): HA 4.189 4.189 4.283 -0.094 RESID 211 (E): C 179.010 179.010 178.544 0.466 RESID 211 (E): CA 58.833 58.833 58.664 0.169 RESID 211 (E): CB 28.961 28.961 29.867 -0.906 RESID 211 (E): H 8.035 8.035 7.929 0.106 RESID 212 (L): N 119.851 119.851 120.144 -0.293 RESID 212 (L): HA 4.195 4.195 3.974 0.221 RESID 212 (L): C 177.894 177.894 179.298 -1.404 RESID 212 (L): CA 57.187 57.187 58.047 -0.860 RESID 212 (L): CB 41.907 41.907 41.656 0.251 RESID 212 (L): H 8.082 8.082 8.011 0.071 RESID 213 (H): N 117.539 117.539 118.073 -0.534 RESID 213 (H): HA 4.072 4.072 4.174 -0.102 RESID 213 (H): C 176.235 176.235 177.845 -1.610 RESID 213 (H): CA 60.076 60.076 60.007 0.069 RESID 213 (H): CB 28.658 28.658 29.196 -0.538 RESID 213 (H): H 8.393 8.393 7.676 0.717 RESID 214 (D): N 119.438 119.438 119.343 0.095 RESID 214 (D): HA 4.318 4.318 4.491 -0.173 RESID 214 (D): C 177.999 177.999 178.792 -0.793 RESID 214 (D): CA 57.348 57.348 56.688 0.660 RESID 214 (D): CB 39.758 39.758 40.468 -0.710 RESID 214 (D): H 8.506 8.506 7.903 0.603 RESID 215 (M): N 119.774 119.774 119.352 0.422 RESID 215 (M): HA 4.229 4.229 4.051 0.178 RESID 215 (M): C 178.255 178.255 178.474 -0.219 RESID 215 (M): CA 58.675 58.675 58.755 -0.080 RESID 215 (M): CB 32.770 32.770 32.073 0.697 RESID 215 (M): H 8.097 8.097 7.881 0.216 RESID 216 (F): N 118.344 118.344 120.641 -2.297 RESID 216 (F): HA 4.246 4.246 4.019 0.227 RESID 216 (F): C 177.330 177.330 177.858 -0.528 RESID 216 (F): CA 61.052 61.052 62.368 -1.316 RESID 216 (F): CB 38.761 38.761 38.905 -0.144 RESID 216 (F): H 8.257 8.257 8.385 -0.128 RESID 217 (M): N 117.467 117.467 115.485 1.982 RESID 217 (M): HA 4.229 4.229 4.313 -0.084 RESID 217 (M): C 178.469 178.469 177.428 1.041 RESID 217 (M): CA 57.564 57.564 58.416 -0.852 RESID 217 (M): CB 30.952 30.952 32.383 -1.431 RESID 217 (M): H 8.094 8.094 8.363 -0.269 RESID 218 (D): N 119.458 119.458 121.466 -2.008 RESID 218 (D): HA 4.508 4.508 4.451 0.057 RESID 218 (D): C 178.501 178.501 178.889 -0.388 RESID 218 (D): CA 56.393 56.393 56.947 -0.554 RESID 218 (D): CB 40.027 40.027 41.356 -1.329 RESID 218 (D): H 8.007 8.007 8.095 -0.088 RESID 219 (M): N 119.113 119.113 118.562 0.551 RESID 219 (M): HA 4.185 4.185 4.033 0.152 RESID 219 (M): C 177.469 177.469 177.952 -0.483 RESID 219 (M): CA 57.982 57.982 58.327 -0.345 RESID 219 (M): CB 32.437 32.437 31.994 0.443 RESID 219 (M): H 8.013 8.013 8.553 -0.540 RESID 220 (A): N 121.361 121.361 122.210 -0.849 RESID 220 (A): HA 3.911 3.911 4.022 -0.111 RESID 220 (A): C 179.099 179.099 179.525 -0.426 RESID 220 (A): CA 55.165 55.165 54.718 0.447 RESID 220 (A): CB 18.042 18.042 17.991 0.051 RESID 220 (A): H 8.349 8.349 7.639 0.710 RESID 221 (M): N 114.957 114.957 118.275 -3.318 RESID 221 (M): HA 4.245 4.245 4.164 0.081 RESID 221 (M): C 178.381 178.381 178.357 0.024 RESID 221 (M): CA 57.652 57.652 58.763 -1.111 RESID 221 (M): CB 32.256 32.256 32.153 0.103 RESID 221 (M): H 7.872 7.872 8.021 -0.149 RESID 222 (L): N 120.635 120.635 118.454 2.181 RESID 222 (L): HA 4.198 4.198 4.067 0.131 RESID 222 (L): C 178.808 178.808 179.094 -0.286 RESID 222 (L): CA 57.339 57.339 57.513 -0.174 RESID 222 (L): CB 42.080 42.080 41.318 0.762 RESID 222 (L): H 7.777 7.777 7.820 -0.043 RESID 223 (V): N 116.988 116.988 117.701 -0.713 RESID 223 (V): HA 3.782 3.782 3.609 0.173 RESID 223 (V): C 177.088 177.088 177.902 -0.814 RESID 223 (V): CA 64.764 64.764 66.581 -1.817 RESID 223 (V): CB 31.934 31.934 31.672 0.263 RESID 223 (V): H 7.858 7.858 7.823 0.035 RESID 224 (E): N 118.582 118.582 118.152 0.430 RESID 224 (E): HA 4.133 4.133 4.190 -0.057 RESID 224 (E): C 177.274 177.274 178.488 -1.214 RESID 224 (E): CA 57.739 57.739 58.389 -0.650 RESID 224 (E): CB 28.961 28.961 29.284 -0.323 RESID 224 (E): H 8.081 8.081 7.803 0.278 RESID 225 (S): N 113.004 113.004 115.234 -2.230 RESID 225 (S): HA 4.498 4.498 4.379 0.119 RESID 225 (S): C 174.990 174.990 175.986 -0.996 RESID 225 (S): CA 59.224 59.224 60.458 -1.234 RESID 225 (S): CB 63.845 63.845 63.889 -0.044 RESID 225 (S): H 7.871 7.871 8.026 -0.155 RESID 226 (Q): N 121.028 121.028 121.064 -0.036 RESID 226 (Q): HA 4.487 4.487 4.356 0.131 RESID 226 (Q): C 176.567 176.567 178.113 -1.546 RESID 226 (Q): CA 55.489 55.489 56.309 -0.820 RESID 226 (Q): CB 28.198 28.198 28.128 0.070 RESID 226 (Q): H 8.023 8.023 7.873 0.150 RESID 227 (G): N 108.578 108.578 109.749 -1.171 RESID 227 (G): C 175.181 175.181 175.293 -0.112 RESID 227 (G): CA 47.163 47.163 46.797 0.366 RESID 227 (G): H 8.227 8.227 8.739 -0.512 RESID 228 (E): N 120.335 120.335 120.826 -0.491 RESID 228 (E): HA 4.240 4.240 4.012 0.228 RESID 228 (E): C 178.110 178.110 178.862 -0.752 RESID 228 (E): CA 58.371 58.371 58.982 -0.611 RESID 228 (E): CB 29.022 29.022 29.429 -0.407 RESID 228 (E): H 8.439 8.439 7.740 0.699 RESID 229 (M): N 118.999 118.999 117.969 1.030 RESID 229 (M): HA 4.264 4.264 4.353 -0.089 RESID 229 (M): C 177.966 177.966 178.612 -0.646 RESID 229 (M): CA 57.836 57.836 56.668 1.168 RESID 229 (M): CB 32.542 32.542 32.719 -0.177 RESID 229 (M): H 8.063 8.063 8.430 -0.367 RESID 230 (I): N 118.926 118.926 120.647 -1.721 RESID 230 (I): HA 3.724 3.724 3.632 0.092 RESID 230 (I): C 177.199 177.199 177.616 -0.417 RESID 230 (I): CA 64.318 64.318 64.599 -0.281 RESID 230 (I): CB 36.634 36.634 37.777 -1.143 RESID 230 (I): H 8.094 8.094 7.686 0.408 RESID 231 (D): N 120.142 120.142 119.808 0.334 RESID 231 (D): HA 4.402 4.402 4.415 -0.013 RESID 231 (D): C 178.376 178.376 178.728 -0.352 RESID 231 (D): CA 57.251 57.251 57.644 -0.393 RESID 231 (D): CB 40.576 40.576 40.482 0.094 RESID 231 (D): H 8.017 8.017 7.712 0.305 RESID 232 (R): N 118.772 118.772 119.199 -0.427 RESID 232 (R): HA 4.182 4.182 4.089 0.093 RESID 232 (R): C 179.319 179.319 179.153 0.166 RESID 232 (R): CA 58.325 58.325 58.804 -0.479 RESID 232 (R): CB 29.957 29.957 29.770 0.187 RESID 232 (R): H 7.867 7.867 7.897 -0.030 RESID 233 (I): N 121.049 121.049 118.224 2.825 RESID 233 (I): HA 3.782 3.782 3.869 -0.087 RESID 233 (I): C 177.345 177.345 177.556 -0.211 RESID 233 (I): CA 65.316 65.316 63.406 1.910 RESID 233 (I): CB 36.915 36.915 37.777 -0.862 RESID 233 (I): H 8.350 8.350 7.528 0.822 RESID 234 (E): N 119.447 119.447 120.175 -0.728 RESID 234 (E): HA 3.838 3.838 4.004 -0.166 RESID 234 (E): C 177.650 177.650 178.819 -1.169 RESID 234 (E): CA 59.954 59.954 59.481 0.473 RESID 234 (E): CB 28.443 28.443 29.360 -0.917 RESID 234 (E): H 8.631 8.631 8.006 0.625 RESID 235 (Y): N 118.498 118.498 119.605 -1.107 RESID 235 (Y): HA 4.268 4.268 4.150 0.118 RESID 235 (Y): C 177.696 177.696 177.301 0.395 RESID 235 (Y): CA 60.773 60.773 60.676 0.097 RESID 235 (Y): CB 38.560 38.560 38.129 0.431 RESID 235 (Y): H 8.256 8.256 7.964 0.292 RESID 236 (N): N 117.951 117.951 117.769 0.182 RESID 236 (N): HA 4.470 4.470 4.166 0.304 RESID 236 (N): C 177.240 177.240 177.161 0.079 RESID 236 (N): CA 56.520 56.520 56.044 0.476 RESID 236 (N): CB 39.307 39.307 38.212 1.095 RESID 236 (N): H 8.006 8.006 7.532 0.474 RESID 237 (V): N 120.125 120.125 119.386 0.739 RESID 237 (V): HA 3.644 3.644 3.542 0.102 RESID 237 (V): C 177.249 177.249 177.459 -0.210 RESID 237 (V): CA 66.947 66.947 66.028 0.920 RESID 237 (V): CB 31.552 31.552 30.965 0.588 RESID 237 (V): H 8.610 8.610 8.332 0.278 RESID 238 (E): N 118.970 118.970 118.511 0.459 RESID 238 (E): HA 3.847 3.847 3.778 0.069 RESID 238 (E): C 178.608 178.608 178.822 -0.214 RESID 238 (E): CA 59.901 59.901 59.741 0.160 RESID 238 (E): CB 28.611 28.611 29.259 -0.648 RESID 238 (E): H 8.418 8.418 7.884 0.534 RESID 239 (H): N 115.486 115.486 117.872 -2.386 RESID 239 (H): HA 4.426 4.426 4.220 0.206 RESID 239 (H): C 176.835 176.835 177.056 -0.221 RESID 239 (H): CA 58.269 58.269 59.643 -1.374 RESID 239 (H): CB 28.448 28.448 29.839 -1.391 RESID 239 (H): H 7.990 7.990 7.296 0.694 RESID 240 (A): N 123.105 123.105 120.391 2.714 RESID 240 (A): HA 4.162 4.162 4.189 -0.027 RESID 240 (A): C 178.613 178.613 180.212 -1.599 RESID 240 (A): CA 55.386 55.386 54.749 0.637 RESID 240 (A): CB 18.592 18.592 18.262 0.329 RESID 240 (A): H 8.147 8.147 7.630 0.517 RESID 241 (V): N 117.142 117.142 116.244 0.898 RESID 241 (V): HA 3.505 3.505 3.673 -0.168 RESID 241 (V): C 177.530 177.530 176.892 0.638 RESID 241 (V): CA 66.823 66.823 65.762 1.061 RESID 241 (V): CB 31.286 31.286 31.941 -0.655 RESID 241 (V): H 8.273 8.273 8.081 0.192 RESID 242 (D): N 118.787 118.787 120.651 -1.864 RESID 242 (D): HA 4.334 4.334 4.420 -0.086 RESID 242 (D): C 178.056 178.056 178.087 -0.031 RESID 242 (D): CA 57.492 57.492 56.589 0.903 RESID 242 (D): CB 40.844 40.844 41.133 -0.288 RESID 242 (D): H 7.979 7.979 7.748 0.231 RESID 243 (Y): N 118.780 118.780 121.017 -2.237 RESID 243 (Y): HA 4.053 4.053 4.082 -0.029 RESID 243 (Y): C 178.107 178.107 177.847 0.260 RESID 243 (Y): CA 61.771 61.771 61.397 0.374 RESID 243 (Y): CB 38.716 38.716 38.233 0.484 RESID 243 (Y): H 7.899 7.899 7.857 0.042 RESID 244 (V): N 118.576 118.576 117.772 0.804 RESID 244 (V): HA 3.515 3.515 2.984 0.531 RESID 244 (V): C 177.290 177.290 177.780 -0.490 RESID 244 (V): CA 66.748 66.748 65.089 1.659 RESID 244 (V): CB 31.458 31.458 31.164 0.294 RESID 244 (V): H 8.168 8.168 7.878 0.290 RESID 245 (E): N 118.259 118.259 119.169 -0.910 RESID 245 (E): HA 3.859 3.859 3.880 -0.021 RESID 245 (E): C 178.882 178.882 178.600 0.282 RESID 245 (E): CA 59.836 59.836 59.772 0.064 RESID 245 (E): CB 28.159 28.159 29.339 -1.180 RESID 245 (E): H 8.660 8.660 7.846 0.814 RESID 246 (R): N 118.067 118.067 119.080 -1.013 RESID 246 (R): HA 4.025 4.025 4.071 -0.046 RESID 246 (R): C 177.943 177.943 177.715 0.228 RESID 246 (R): CA 58.811 58.811 58.197 0.614 RESID 246 (R): CB 30.026 30.026 29.961 0.065 RESID 246 (R): H 7.939 7.939 7.755 0.184 RESID 247 (A): N 121.118 121.118 119.853 1.265 RESID 247 (A): HA 4.130 4.130 4.145 -0.015 RESID 247 (A): C 179.284 179.284 178.683 0.601 RESID 247 (A): CA 54.422 54.422 54.155 0.267 RESID 247 (A): CB 18.630 18.630 18.842 -0.212 RESID 247 (A): H 7.864 7.864 7.266 0.598 RESID 248 (V): HA 4.133 4.133 3.500 0.633 RESID 248 (V): C 176.226 176.226 178.038 -1.812 RESID 248 (V): CA 62.809 62.809 66.634 -3.825 RESID 248 (V): CB 32.530 32.530 30.874 1.656 RESID 248 (V): H 7.795 7.795 8.023 -0.228 RESID 249 (S): N 115.834 115.834 113.844 1.990 RESID 249 (S): HA 4.388 4.388 4.017 0.371 RESID 249 (S): C 174.487 174.487 175.759 -1.272 RESID 249 (S): CA 59.228 59.228 61.440 -2.212 RESID 249 (S): CB 63.749 63.749 62.915 0.834 RESID 249 (S): H 7.763 7.763 7.730 0.033 RESID 250 (D): N 121.506 121.506 119.652 1.854 RESID 250 (D): HA 4.386 4.386 4.601 -0.215 RESID 250 (D): C 177.084 177.084 178.303 -1.219 RESID 250 (D): CA 54.533 54.533 56.419 -1.887 RESID 250 (D): CB 41.098 41.098 41.155 -0.057 RESID 250 (D): H 8.323 8.323 7.276 1.047 RESID 251 (T): N 114.645 114.645 116.180 -1.535 RESID 251 (T): HA 4.194 4.194 4.022 0.172 RESID 251 (T): C 175.317 175.317 176.405 -1.088 RESID 251 (T): CA 63.430 63.430 64.943 -1.513 RESID 251 (T): CB 69.285 69.285 68.839 0.446 RESID 251 (T): H 8.037 8.037 7.798 0.239 RESID 252 (K): N 121.703 121.703 119.956 1.747 RESID 252 (K): HA 4.192 4.192 4.087 0.105 RESID 252 (K): C 177.074 177.074 177.075 -0.001 RESID 252 (K): CA 57.401 57.401 57.260 0.141 RESID 252 (K): CB 32.143 32.143 32.827 -0.684 RESID 252 (K): H 8.234 8.234 7.838 0.396 RESID 253 (K): N 119.499 119.499 113.890 5.609 RESID 253 (K): HA 4.213 4.213 4.004 0.209 RESID 253 (K): C 176.337 176.337 174.928 1.409 RESID 253 (K): CA 57.015 57.015 57.391 -0.376 RESID 253 (K): CB 32.840 32.840 31.551 1.289 RESID 253 (K): H 7.880 7.880 7.845 0.035 RESID 254 (A): N 123.231 123.231 118.390 4.841 RESID 254 (A): HA 4.285 4.285 4.388 -0.103 RESID 254 (A): C 177.856 177.856 175.286 2.570 RESID 254 (A): CA 52.979 52.979 52.083 0.896 RESID 254 (A): CB 19.004 19.004 20.914 -1.910 RESID 254 (A): H 8.020 8.020 7.383 0.637 RESID 255 (V): N 117.933 117.933 117.163 0.770 RESID 255 (V): HA 4.008 4.008 4.291 -0.283 RESID 255 (V): C 176.379 176.379 176.062 0.317 RESID 255 (V): CA 62.951 62.951 60.873 2.078 RESID 255 (V): CB 32.572 32.572 32.818 -0.246 RESID 255 (V): H 7.882 7.882 8.102 -0.220 RESID 256 (K): N 122.825 122.825 118.594 4.231 RESID 256 (K): HA 4.188 4.188 4.072 0.116 RESID 256 (K): C 176.537 176.537 175.455 1.082 RESID 256 (K): CA 57.037 57.037 57.850 -0.813 RESID 256 (K): CB 32.665 32.665 31.934 0.731 RESID 256 (K): H 8.109 8.109 8.428 -0.319 RESID 257 (Y): N 119.393 119.393 117.548 1.845 RESID 257 (Y): HA 4.529 4.529 4.495 0.034 RESID 257 (Y): C 175.850 175.850 173.319 2.531 RESID 257 (Y): CA 58.124 58.124 57.528 0.596 RESID 257 (Y): CB 38.603 38.603 39.260 -0.657 RESID 257 (Y): H 7.921 7.921 7.532 0.389 RESID 258 (Q): N 120.883 120.883 125.294 -4.411 RESID 258 (Q): HA 4.276 4.276 4.178 0.098 RESID 258 (Q): C 176.209 176.209 174.481 1.728 RESID 258 (Q): CA 56.411 56.411 55.078 1.333 RESID 258 (Q): CB 29.223 29.223 31.666 -2.443 RESID 258 (Q): H 8.122 8.122 8.273 -0.151 RESID 259 (S): N 116.610 116.610 119.126 -2.516 RESID 259 (S): HA 4.401 4.401 4.705 -0.304 RESID 259 (S): C 175.485 175.485 175.360 0.125 RESID 259 (S): CA 58.908 58.908 57.549 1.359 RESID 259 (S): CB 63.212 63.212 64.396 -1.184 RESID 259 (S): H 8.243 8.243 8.329 -0.086 RESID 260 (K): N 123.792 123.792 120.874 2.918 RESID 260 (K): HA 4.155 4.155 4.178 -0.023 RESID 260 (K): C 177.812 177.812 178.686 -0.874 RESID 260 (K): CA 58.295 58.295 58.156 0.139 RESID 260 (K): CB 31.823 31.823 32.418 -0.595 RESID 260 (K): H 8.459 8.459 8.421 0.038 RESID 261 (A): N 122.222 122.222 120.925 1.297 RESID 261 (A): HA 4.190 4.190 4.005 0.185 RESID 261 (A): C 179.093 179.093 179.411 -0.318 RESID 261 (A): CA 54.348 54.348 54.518 -0.170 RESID 261 (A): CB 18.713 18.713 18.165 0.548 RESID 261 (A): H 8.127 8.127 8.047 0.080 RESID 262 (R): N 119.361 119.361 118.166 1.195 RESID 262 (R): HA 4.044 4.044 4.029 0.015 RESID 262 (R): C 177.637 177.637 178.609 -0.972 RESID 262 (R): CA 58.982 58.982 59.244 -0.262 RESID 262 (R): CB 29.255 29.255 30.232 -0.977 RESID 262 (R): H 7.981 7.981 7.502 0.479 RESID 263 (R): N 118.635 118.635 118.152 0.483 RESID 263 (R): HA 3.881 3.881 4.161 -0.280 RESID 263 (R): C 177.705 177.705 178.941 -1.236 RESID 263 (R): CA 59.421 59.421 58.425 0.996 RESID 263 (R): CB 29.195 29.195 30.034 -0.839 RESID 263 (R): H 8.134 8.134 7.780 0.354 RESID 264 (K): N 118.667 118.667 120.126 -1.459 RESID 264 (K): HA 3.953 3.953 4.155 -0.202 RESID 264 (K): C 177.731 177.731 178.432 -0.701 RESID 264 (K): CA 59.864 59.864 57.851 2.013 RESID 264 (K): CB 32.175 32.175 32.248 -0.073 RESID 264 (K): H 7.935 7.935 8.229 -0.294 RESID 265 (K): N 117.648 117.648 120.176 -2.528 RESID 265 (K): HA 3.873 3.873 4.007 -0.134 RESID 265 (K): C 178.066 178.066 178.775 -0.709 RESID 265 (K): CA 60.158 60.158 59.464 0.694 RESID 265 (K): CB 32.371 32.371 32.149 0.222 RESID 265 (K): H 7.796 7.796 7.611 0.185 RESID 266 (I): N 117.163 117.163 118.664 -1.501 RESID 266 (I): HA 3.583 3.583 3.737 -0.154 RESID 266 (I): C 177.318 177.318 177.425 -0.107 RESID 266 (I): CA 65.301 65.301 64.803 0.498 RESID 266 (I): CB 36.677 36.677 38.130 -1.454 RESID 266 (I): H 8.130 8.130 7.733 0.397 RESID 267 (M): N 118.117 118.117 115.842 2.275 RESID 267 (M): HA 4.017 4.017 4.281 -0.264 RESID 267 (M): C 178.209 178.209 177.687 0.522 RESID 267 (M): CA 59.376 59.376 57.129 2.247 RESID 267 (M): CB 31.688 31.688 32.934 -1.246 RESID 267 (M): H 8.254 8.254 7.658 0.596 RESID 268 (I): N 119.181 119.181 119.242 -0.061 RESID 268 (I): HA 3.564 3.564 3.796 -0.232 RESID 268 (I): C 177.990 177.990 178.109 -0.119 RESID 268 (I): CA 66.043 66.043 64.742 1.301 RESID 268 (I): CB 37.361 37.361 37.974 -0.613 RESID 268 (I): H 8.283 8.283 7.050 1.233 RESID 269 (I): N 120.276 120.276 120.348 -0.072 RESID 269 (I): HA 3.547 3.547 3.830 -0.283 RESID 269 (I): C 177.703 177.703 178.159 -0.456 RESID 269 (I): CA 66.263 66.263 63.879 2.384 RESID 269 (I): CB 37.391 37.391 36.386 1.004 RESID 269 (I): H 8.194 8.194 8.535 -0.341 RESID 270 (I): N 118.447 118.447 119.734 -1.287 RESID 270 (I): HA 3.518 3.518 3.711 -0.193 RESID 270 (I): C 177.667 177.667 178.665 -0.998 RESID 270 (I): CA 66.082 66.082 64.804 1.278 RESID 270 (I): CB 37.342 37.342 37.197 0.145 RESID 270 (I): H 8.563 8.563 7.951 0.612 RESID 271 (C): N 116.817 116.817 118.289 -1.472 RESID 271 (C): HA 3.974 3.974 4.063 -0.089 RESID 271 (C): C 176.414 176.414 176.736 -0.322 RESID 271 (C): CA 64.957 64.957 63.174 1.783 RESID 271 (C): CB 26.969 26.969 27.480 -0.511 RESID 271 (C): H 8.247 8.247 7.802 0.445 RESID 272 (C): N 116.793 116.793 120.170 -3.377 RESID 272 (C): HA 3.992 3.992 4.061 -0.069 RESID 272 (C): C 176.377 176.377 176.919 -0.542 RESID 272 (C): CA 64.853 64.853 63.772 1.081 RESID 272 (C): CB 26.896 26.896 26.725 0.171 RESID 272 (C): H 8.268 8.268 7.948 0.320 RESID 273 (V): N 119.529 119.529 119.496 0.033 RESID 273 (V): HA 3.508 3.508 3.635 -0.127 RESID 273 (V): C 177.196 177.196 177.762 -0.566 RESID 273 (V): CA 66.849 66.849 66.599 0.250 RESID 273 (V): CB 31.230 31.230 31.873 -0.644 RESID 273 (V): H 8.281 8.281 8.375 -0.094 RESID 274 (I): N 118.463 118.463 119.940 -1.477 RESID 274 (I): HA 3.539 3.539 3.683 -0.144 RESID 274 (I): C 177.642 177.642 177.873 -0.231 RESID 274 (I): CA 65.645 65.645 64.806 0.839 RESID 274 (I): CB 36.918 36.918 37.872 -0.954 RESID 274 (I): H 8.187 8.187 7.334 0.853 RESID 275 (L): N 118.477 118.477 120.011 -1.534 RESID 275 (L): HA 3.965 3.965 3.978 -0.013 RESID 275 (L): C 178.758 178.758 179.119 -0.361 RESID 275 (L): CA 58.358 58.358 58.466 -0.108 RESID 275 (L): CB 41.568 41.568 40.623 0.945 RESID 275 (L): H 8.348 8.348 8.618 -0.270 RESID 276 (G): N 106.439 106.439 105.347 1.092 RESID 276 (G): C 174.680 174.680 176.688 -2.008 RESID 276 (G): CA 47.573 47.573 46.956 0.617 RESID 276 (G): H 8.625 8.625 7.842 0.783 RESID 277 (I): N 121.388 121.388 122.160 -0.772 RESID 277 (I): HA 3.635 3.635 4.071 -0.436 RESID 277 (I): C 178.896 178.896 177.763 1.133 RESID 277 (I): CA 65.852 65.852 61.247 4.605 RESID 277 (I): CB 37.514 37.514 37.163 0.351 RESID 277 (I): H 8.432 8.432 8.085 0.347 RESID 278 (I): N 122.150 122.150 121.211 0.939 RESID 278 (I): HA 3.583 3.583 3.622 -0.039 RESID 278 (I): C 179.111 179.111 178.289 0.822 RESID 278 (I): CA 66.047 66.047 65.171 0.876 RESID 278 (I): CB 37.667 37.667 36.694 0.973 RESID 278 (I): H 8.409 8.409 8.317 0.092 RESID 279 (I): N 121.749 121.749 120.146 1.603 RESID 279 (I): HA 3.571 3.571 3.642 -0.071 RESID 279 (I): C 177.834 177.834 176.917 0.917 RESID 279 (I): CA 66.021 66.021 65.309 0.712 RESID 279 (I): CB 37.514 37.514 37.824 -0.310 RESID 279 (I): H 8.880 8.880 7.536 1.344 RESID 280 (A): N 121.381 121.381 119.950 1.431 RESID 280 (A): HA 3.922 3.922 4.006 -0.084 RESID 280 (A): C 179.122 179.122 179.032 0.090 RESID 280 (A): CA 55.524 55.524 54.941 0.583 RESID 280 (A): CB 18.533 18.533 18.021 0.512 RESID 280 (A): H 8.828 8.828 8.005 0.823 RESID 281 (S): N 110.877 110.877 114.954 -4.077 RESID 281 (S): HA 4.189 4.189 4.273 -0.084 RESID 281 (S): C 175.311 175.311 176.830 -1.519 RESID 281 (S): CA 61.913 61.913 61.816 0.097 RESID 281 (S): CB 63.680 63.680 62.664 1.016 RESID 281 (S): H 8.223 8.223 8.074 0.149 RESID 282 (T): N 114.883 114.883 119.242 -4.359 RESID 282 (T): HA 4.222 4.222 4.045 0.177 RESID 282 (T): C 176.463 176.463 176.712 -0.249 RESID 282 (T): CA 64.916 64.916 66.814 -1.898 RESID 282 (T): CB 69.227 69.227 68.572 0.655 RESID 282 (T): H 7.854 7.854 7.755 0.099 RESID 283 (I): N 119.990 119.990 117.229 2.761 RESID 283 (I): HA 4.060 4.060 4.074 -0.014 RESID 283 (I): C 176.934 176.934 177.041 -0.107 RESID 283 (I): CA 63.229 63.229 61.747 1.482 RESID 283 (I): CB 37.993 37.993 37.819 0.174 RESID 283 (I): H 8.222 8.222 7.440 0.782 RESID 284 (G): N 106.405 106.405 107.642 -1.237 RESID 284 (G): C 174.100 174.100 175.499 -1.399 RESID 284 (G): CA 46.073 46.073 45.426 0.647 RESID 284 (G): H 8.116 8.116 7.930 0.186 RESID 285 (G): N 106.212 106.212 108.932 -2.720 RESID 285 (G): C 175.550 175.550 174.875 0.675 RESID 285 (G): CA 46.052 46.052 45.051 1.001 RESID 285 (G): H 7.845 7.845 7.930 -0.085 RESID 286 (I): N 117.370 117.370 118.739 -1.369 RESID 286 (I): HA 3.849 3.849 3.841 0.008 RESID 286 (I): C 175.376 175.376 177.191 -1.815 RESID 286 (I): CA 63.071 63.071 63.436 -0.365 RESID 286 (I): CB 38.006 38.006 38.054 -0.048 RESID 286 (I): H 7.720 7.720 7.738 -0.018 RESID 287 (F): N 117.041 117.041 119.243 -2.202 RESID 287 (F): HA 4.708 4.708 4.458 0.250 RESID 287 (F): C 175.096 175.096 176.745 -1.649 RESID 287 (F): CA 57.297 57.297 58.362 -1.065 RESID 287 (F): CB 39.358 39.358 38.683 0.675 RESID 287 (F): H 8.079 8.079 8.382 -0.303 N HA C CA CB H RESID 182 (H): ----- -0.104 -0.117 -0.939 -1.268 ----- RESID 183 (M): 2.065 -0.305 1.514 0.592 -1.990 0.167 RESID 184 (D): 1.761 -0.566 2.062 0.542 -1.819 -0.867 RESID 185 (S): -1.618 -0.177 1.689 0.533 0.358 -0.377 RESID 186 (S): -1.570 -0.111 0.176 0.524 -0.104 0.015 RESID 187 (I): 0.536 -0.184 0.866 1.537 -0.290 -0.455 RESID 188 (S): 4.249 -0.222 1.061 2.172 0.052 -0.020 RESID 189 (K): -0.818 0.059 0.553 -0.328 0.168 -0.508 RESID 190 (Q): -0.706 0.036 -0.773 -0.611 0.768 -0.467 RESID 191 (A): 1.358 -0.001 -1.007 -0.323 0.814 0.013 RESID 192 (L): 0.063 0.051 -0.579 0.189 -0.423 0.005 RESID 193 (S): 0.880 0.097 -0.435 -0.296 0.147 -0.307 RESID 194 (E): -1.128 0.307 -0.445 -0.970 0.716 -0.762 RESID 195 (I): -1.505 0.013 -0.204 0.794 -0.204 -0.029 RESID 196 (E): 0.282 0.113 0.771 -0.236 0.128 -0.341 RESID 197 (T): -1.110 -0.031 -0.928 -0.585 1.099 0.290 RESID 198 (R): 0.426 0.306 -0.620 -1.537 0.340 -0.299 RESID 199 (H): 1.528 -0.196 -1.114 -0.242 -3.489 0.533 RESID 200 (S): -0.939 0.092 -0.004 -0.547 -0.249 0.131 RESID 201 (E): 1.171 0.186 -0.700 -0.678 -0.817 0.890 RESID 202 (I): -0.759 0.131 -0.705 -0.836 -0.111 0.376 RESID 203 (I): 0.223 -0.106 -0.690 1.290 1.433 0.149 RESID 204 (K): -0.199 0.159 0.021 -0.369 0.042 -0.660 RESID 205 (L): 1.509 0.285 -0.696 -0.385 0.128 -0.369 RESID 206 (E): 0.143 -0.022 -0.913 0.195 -0.757 0.322 RESID 207 (N): -0.213 0.058 -0.231 0.154 -0.001 0.148 RESID 208 (S): 1.770 0.109 -0.680 0.946 0.326 -0.137 RESID 209 (I): -1.081 0.074 -0.321 -0.245 -0.832 0.290 RESID 210 (R): 2.543 -0.222 -0.250 0.383 -0.499 0.516 RESID 211 (E): -2.566 -0.094 0.466 0.169 -0.906 0.106 RESID 212 (L): -0.293 0.221 -1.404 -0.860 0.251 0.071 RESID 213 (H): -0.534 -0.102 -1.610 0.069 -0.538 0.717 RESID 214 (D): 0.095 -0.173 -0.793 0.660 -0.710 0.603 RESID 215 (M): 0.422 0.178 -0.219 -0.080 0.697 0.216 RESID 216 (F): -2.297 0.227 -0.528 -1.316 -0.144 -0.128 RESID 217 (M): 1.982 -0.084 1.041 -0.852 -1.431 -0.269 RESID 218 (D): -2.008 0.057 -0.388 -0.554 -1.329 -0.088 RESID 219 (M): 0.551 0.152 -0.483 -0.345 0.443 -0.540 RESID 220 (A): -0.849 -0.111 -0.426 0.447 0.051 0.710 RESID 221 (M): -3.318 0.081 0.024 -1.111 0.103 -0.149 RESID 222 (L): 2.181 0.131 -0.286 -0.174 0.762 -0.043 RESID 223 (V): -0.713 0.173 -0.814 -1.817 0.263 0.035 RESID 224 (E): 0.430 -0.057 -1.214 -0.650 -0.323 0.278 RESID 225 (S): -2.230 0.119 -0.996 -1.234 -0.044 -0.155 RESID 226 (Q): -0.036 0.131 -1.546 -0.820 0.070 0.150 RESID 227 (G): -1.171 ----- -0.112 0.366 ----- -0.512 RESID 228 (E): -0.491 0.228 -0.752 -0.611 -0.407 0.699 RESID 229 (M): 1.030 -0.089 -0.646 1.168 -0.177 -0.367 RESID 230 (I): -1.721 0.092 -0.417 -0.281 -1.143 0.408 RESID 231 (D): 0.334 -0.013 -0.352 -0.393 0.094 0.305 RESID 232 (R): -0.427 0.093 0.166 -0.479 0.187 -0.030 RESID 233 (I): 2.825 -0.087 -0.211 1.910 -0.862 0.822 RESID 234 (E): -0.728 -0.166 -1.169 0.473 -0.917 0.625 RESID 235 (Y): -1.107 0.118 0.395 0.097 0.431 0.292 RESID 236 (N): 0.182 0.304 0.079 0.476 1.095 0.474 RESID 237 (V): 0.739 0.102 -0.210 0.920 0.588 0.278 RESID 238 (E): 0.459 0.069 -0.214 0.160 -0.648 0.534 RESID 239 (H): -2.386 0.206 -0.221 -1.374 -1.391 0.694 RESID 240 (A): 2.714 -0.027 -1.599 0.637 0.329 0.517 RESID 241 (V): 0.898 -0.168 0.638 1.061 -0.655 0.192 RESID 242 (D): -1.864 -0.086 -0.031 0.903 -0.288 0.231 RESID 243 (Y): -2.237 -0.029 0.260 0.374 0.484 0.042 RESID 244 (V): 0.804 0.531 -0.490 1.659 0.294 0.290 RESID 245 (E): -0.910 -0.021 0.282 0.064 -1.180 0.814 RESID 246 (R): -1.013 -0.046 0.228 0.614 0.065 0.184 RESID 247 (A): 1.265 -0.015 0.601 0.267 -0.212 0.598 RESID 248 (V): ----- 0.633 -1.812 -3.825 1.656 -0.228 RESID 249 (S): 1.990 0.371 -1.272 -2.212 0.834 0.033 RESID 250 (D): 1.854 -0.215 -1.219 -1.887 -0.057 1.047 RESID 251 (T): -1.535 0.172 -1.088 -1.513 0.446 0.239 RESID 252 (K): 1.747 0.105 -0.001 0.141 -0.684 0.396 RESID 253 (K): 5.609 0.209 1.409 -0.376 1.289 0.035 RESID 254 (A): 4.841 -0.103 2.570 0.896 -1.910 0.637 RESID 255 (V): 0.770 -0.283 0.317 2.078 -0.246 -0.220 RESID 256 (K): 4.231 0.116 1.082 -0.813 0.731 -0.319 RESID 257 (Y): 1.845 0.034 2.531 0.596 -0.657 0.389 RESID 258 (Q): -4.411 0.098 1.728 1.333 -2.443 -0.151 RESID 259 (S): -2.516 -0.304 0.125 1.359 -1.184 -0.086 RESID 260 (K): 2.918 -0.023 -0.874 0.139 -0.595 0.038 RESID 261 (A): 1.297 0.185 -0.318 -0.170 0.548 0.080 RESID 262 (R): 1.195 0.015 -0.972 -0.262 -0.977 0.479 RESID 263 (R): 0.483 -0.280 -1.236 0.996 -0.839 0.354 RESID 264 (K): -1.459 -0.202 -0.701 2.013 -0.073 -0.294 RESID 265 (K): -2.528 -0.134 -0.709 0.694 0.222 0.185 RESID 266 (I): -1.501 -0.154 -0.107 0.498 -1.454 0.397 RESID 267 (M): 2.275 -0.264 0.522 2.247 -1.246 0.596 RESID 268 (I): -0.061 -0.232 -0.119 1.301 -0.613 1.233 RESID 269 (I): -0.072 -0.283 -0.456 2.384 1.004 -0.341 RESID 270 (I): -1.287 -0.193 -0.998 1.278 0.145 0.612 RESID 271 (C): -1.472 -0.089 -0.322 1.783 -0.511 0.445 RESID 272 (C): -3.377 -0.069 -0.542 1.081 0.171 0.320 RESID 273 (V): 0.033 -0.127 -0.566 0.250 -0.644 -0.094 RESID 274 (I): -1.477 -0.144 -0.231 0.839 -0.954 0.853 RESID 275 (L): -1.534 -0.013 -0.361 -0.108 0.945 -0.270 RESID 276 (G): 1.092 ----- -2.008 0.617 ----- 0.783 RESID 277 (I): -0.772 -0.436 1.133 4.605 0.351 0.347 RESID 278 (I): 0.939 -0.039 0.822 0.876 0.973 0.092 RESID 279 (I): 1.603 -0.071 0.917 0.712 -0.310 1.344 RESID 280 (A): 1.431 -0.084 0.090 0.583 0.512 0.823 RESID 281 (S): -4.077 -0.084 -1.519 0.097 1.016 0.149 RESID 282 (T): -4.359 0.177 -0.249 -1.898 0.655 0.099 RESID 283 (I): 2.761 -0.014 -0.107 1.482 0.174 0.782 RESID 284 (G): -1.237 ----- -1.399 0.647 ----- 0.186 RESID 285 (G): -2.720 ----- 0.675 1.001 ----- -0.085 RESID 286 (I): -1.369 0.008 -1.815 -0.365 -0.048 -0.018 RESID 287 (F): -2.202 0.250 -1.649 -1.065 0.675 -0.303 DATA CS_STAT_INFO N RMS: 1.893 ppm Count: 104 Average Difference: 0.040 +/- 1.902 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 111 Average Difference: -0.009 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 106 Average Difference: 0.230 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 107 Average Difference: -0.171 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 0.863 ppm Count: 103 Average Difference: 0.161 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 105 Average Difference: -0.166 +/- 0.428 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.316 0.166 RESID 181 (S): CA 58.334 58.334 58.809 -0.475 RESID 181 (S): CB 63.984 63.984 62.655 1.329 RESID 182 (H): HA 4.692 4.692 4.733 -0.041 RESID 182 (H): C 174.586 174.586 175.058 -0.472 RESID 182 (H): CA 55.925 55.925 54.810 1.115 RESID 182 (H): CB 29.405 29.405 31.848 -2.443 RESID 183 (M): N 121.088 121.088 120.607 0.481 RESID 183 (M): HA 4.445 4.445 4.574 -0.129 RESID 183 (M): C 175.545 175.545 175.893 -0.348 RESID 183 (M): CA 55.680 55.680 55.565 0.116 RESID 183 (M): CB 32.971 32.971 31.281 1.690 RESID 183 (M): H 8.407 8.407 8.434 -0.027 RESID 184 (D): N 121.533 121.533 124.939 -3.406 RESID 184 (D): HA 4.610 4.610 4.199 0.411 RESID 184 (D): C 176.262 176.262 175.335 0.927 RESID 184 (D): CA 54.388 54.388 55.649 -1.261 RESID 184 (D): CB 41.339 41.339 39.539 1.800 RESID 184 (D): H 8.274 8.274 8.825 -0.551 RESID 185 (S): N 115.983 115.983 118.369 -2.386 RESID 185 (S): HA 4.457 4.457 4.384 0.073 RESID 185 (S): C 174.746 174.746 175.216 -0.470 RESID 185 (S): CA 58.809 58.809 59.098 -0.289 RESID 185 (S): CB 63.859 63.859 63.567 0.292 RESID 185 (S): H 8.207 8.207 8.355 -0.148 RESID 186 (S): N 118.113 118.113 115.510 2.603 RESID 186 (S): HA 4.454 4.454 4.151 0.303 RESID 186 (S): C 175.037 175.037 173.113 1.924 RESID 186 (S): CA 59.085 59.085 58.667 0.417 RESID 186 (S): CB 63.729 63.729 63.632 0.097 RESID 186 (S): H 8.412 8.412 8.001 0.411 RESID 187 (I): N 122.109 122.109 119.280 2.829 RESID 187 (I): HA 4.100 4.100 3.778 0.322 RESID 187 (I): C 176.356 176.356 175.297 1.059 RESID 187 (I): CA 62.299 62.299 61.707 0.592 RESID 187 (I): CB 38.038 38.038 37.943 0.095 RESID 187 (I): H 8.251 8.251 8.131 0.120 RESID 188 (S): N 117.464 117.464 119.957 -2.493 RESID 188 (S): HA 4.284 4.284 4.467 -0.183 RESID 188 (S): C 175.196 175.196 175.631 -0.435 RESID 188 (S): CA 59.718 59.718 58.414 1.304 RESID 188 (S): CB 63.585 63.585 63.428 0.157 RESID 188 (S): H 8.121 8.121 8.498 -0.377 RESID 189 (K): N 122.035 122.035 127.754 -5.719 RESID 189 (K): HA 4.105 4.105 3.942 0.163 RESID 189 (K): C 178.453 178.453 178.082 0.371 RESID 189 (K): CA 58.526 58.526 59.081 -0.555 RESID 189 (K): CB 32.401 32.401 31.966 0.435 RESID 189 (K): H 8.185 8.185 8.862 -0.677 RESID 190 (Q): N 119.706 119.706 119.902 -0.196 RESID 190 (Q): HA 4.156 4.156 4.058 0.098 RESID 190 (Q): C 177.554 177.554 178.281 -0.727 RESID 190 (Q): CA 58.010 58.010 58.880 -0.870 RESID 190 (Q): CB 28.827 28.827 27.902 0.925 RESID 190 (Q): H 8.166 8.166 8.633 -0.467 RESID 191 (A): N 122.733 122.733 122.007 0.726 RESID 191 (A): HA 4.142 4.142 4.132 0.010 RESID 191 (A): C 178.843 178.843 180.229 -1.386 RESID 191 (A): CA 54.410 54.410 54.928 -0.518 RESID 191 (A): CB 18.632 18.632 17.848 0.784 RESID 191 (A): H 8.245 8.245 8.279 -0.034 RESID 192 (L): N 117.872 117.872 118.433 -0.561 RESID 192 (L): HA 4.134 4.134 4.155 -0.021 RESID 192 (L): C 178.558 178.558 179.443 -0.885 RESID 192 (L): CA 57.246 57.246 57.533 -0.287 RESID 192 (L): CB 41.748 41.748 40.937 0.811 RESID 192 (L): H 8.054 8.054 7.717 0.337 RESID 193 (S): N 114.424 114.424 113.924 0.500 RESID 193 (S): HA 4.299 4.299 4.164 0.135 RESID 193 (S): C 176.327 176.327 177.247 -0.920 RESID 193 (S): CA 60.659 60.659 60.982 -0.323 RESID 193 (S): CB 63.268 63.268 62.746 0.522 RESID 193 (S): H 8.057 8.057 8.478 -0.421 RESID 194 (E): N 121.340 121.340 122.110 -0.770 RESID 194 (E): HA 4.230 4.230 3.967 0.263 RESID 194 (E): C 178.155 178.155 178.909 -0.754 RESID 194 (E): CA 58.121 58.121 59.469 -1.348 RESID 194 (E): CB 29.206 29.206 29.039 0.167 RESID 194 (E): H 8.039 8.039 8.596 -0.557 RESID 195 (I): N 119.134 119.134 119.595 -0.461 RESID 195 (I): HA 3.832 3.832 3.845 -0.013 RESID 195 (I): C 177.279 177.279 177.256 0.023 RESID 195 (I): CA 63.991 63.991 63.549 0.442 RESID 195 (I): CB 37.968 37.968 38.119 -0.151 RESID 195 (I): H 7.918 7.918 7.743 0.175 RESID 196 (E): N 119.823 119.823 119.686 0.137 RESID 196 (E): HA 4.111 4.111 4.033 0.078 RESID 196 (E): C 178.239 178.239 177.783 0.456 RESID 196 (E): CA 58.518 58.518 58.512 0.006 RESID 196 (E): CB 29.353 29.353 28.643 0.710 RESID 196 (E): H 8.159 8.159 8.337 -0.178 RESID 197 (T): N 112.638 112.638 115.141 -2.503 RESID 197 (T): HA 4.193 4.193 4.210 -0.017 RESID 197 (T): C 175.843 175.843 176.411 -0.568 RESID 197 (T): CA 64.214 64.214 64.054 0.160 RESID 197 (T): CB 69.353 69.353 68.157 1.196 RESID 197 (T): H 7.976 7.976 7.710 0.266 RESID 198 (R): N 120.624 120.624 119.515 1.109 RESID 198 (R): HA 4.492 4.492 4.161 0.331 RESID 198 (R): C 176.678 176.678 177.436 -0.758 RESID 198 (R): CA 56.393 56.393 58.771 -2.378 RESID 198 (R): CB 29.911 29.911 30.191 -0.280 RESID 198 (R): H 7.891 7.891 8.111 -0.220 RESID 199 (H): N 118.587 118.587 116.890 1.697 RESID 199 (H): HA 4.540 4.540 4.707 -0.167 RESID 199 (H): C 175.801 175.801 176.744 -0.943 RESID 199 (H): CA 57.741 57.741 57.492 0.249 RESID 199 (H): CB 28.876 28.876 31.683 -2.807 RESID 199 (H): H 8.004 8.004 7.491 0.513 RESID 200 (S): N 115.289 115.289 115.261 0.028 RESID 200 (S): HA 4.170 4.170 3.741 0.429 RESID 200 (S): C 176.444 176.444 176.618 -0.174 RESID 200 (S): CA 61.444 61.444 61.805 -0.361 RESID 200 (S): CB 62.952 62.952 63.000 -0.048 RESID 200 (S): H 8.501 8.501 8.457 0.044 RESID 201 (E): N 122.331 122.331 120.396 1.935 RESID 201 (E): HA 4.174 4.174 3.999 0.175 RESID 201 (E): C 178.089 178.089 178.889 -0.800 RESID 201 (E): CA 58.783 58.783 59.423 -0.640 RESID 201 (E): CB 28.655 28.655 29.247 -0.592 RESID 201 (E): H 8.724 8.724 7.750 0.974 RESID 202 (I): N 119.106 119.106 120.025 -0.919 RESID 202 (I): HA 3.789 3.789 3.651 0.138 RESID 202 (I): C 177.324 177.324 178.134 -0.810 RESID 202 (I): CA 64.184 64.184 64.727 -0.543 RESID 202 (I): CB 37.524 37.524 37.551 -0.027 RESID 202 (I): H 7.975 7.975 7.575 0.400 RESID 203 (I): N 119.885 119.885 119.407 0.478 RESID 203 (I): HA 3.836 3.836 3.576 0.260 RESID 203 (I): C 178.007 178.007 178.314 -0.307 RESID 203 (I): CA 63.751 63.751 63.143 0.608 RESID 203 (I): CB 37.353 37.353 35.825 1.528 RESID 203 (I): H 7.705 7.705 7.448 0.257 RESID 204 (K): N 119.918 119.918 120.561 -0.643 RESID 204 (K): HA 4.160 4.160 4.056 0.104 RESID 204 (K): C 179.452 179.452 179.441 0.011 RESID 204 (K): CA 59.072 59.072 59.196 -0.124 RESID 204 (K): CB 32.297 32.297 32.115 0.182 RESID 204 (K): H 7.602 7.602 8.277 -0.675 RESID 205 (L): N 120.968 120.968 120.315 0.653 RESID 205 (L): HA 4.143 4.143 3.878 0.265 RESID 205 (L): C 178.426 178.426 179.222 -0.796 RESID 205 (L): CA 57.684 57.684 58.205 -0.521 RESID 205 (L): CB 41.765 41.765 41.526 0.239 RESID 205 (L): H 8.002 8.002 8.493 -0.491 RESID 206 (E): N 118.707 118.707 118.264 0.443 RESID 206 (E): HA 3.822 3.822 3.867 -0.045 RESID 206 (E): C 178.165 178.165 179.632 -1.467 RESID 206 (E): CA 60.003 60.003 59.712 0.291 RESID 206 (E): CB 28.634 28.634 29.118 -0.484 RESID 206 (E): H 8.499 8.499 7.906 0.593 RESID 207 (N): N 116.838 116.838 118.928 -2.090 RESID 207 (N): HA 4.505 4.505 4.426 0.079 RESID 207 (N): C 177.590 177.590 177.775 -0.185 RESID 207 (N): CA 55.969 55.969 55.589 0.380 RESID 207 (N): CB 38.386 38.386 38.197 0.189 RESID 207 (N): H 8.361 8.361 8.091 0.270 RESID 208 (S): N 116.901 116.901 115.570 1.331 RESID 208 (S): HA 4.383 4.383 4.205 0.178 RESID 208 (S): C 175.599 175.599 175.948 -0.349 RESID 208 (S): CA 62.212 62.212 61.645 0.567 RESID 208 (S): CB 63.469 63.469 63.049 0.420 RESID 208 (S): H 8.095 8.095 8.488 -0.393 RESID 209 (I): N 120.945 120.945 119.928 1.017 RESID 209 (I): HA 3.782 3.782 3.815 -0.033 RESID 209 (I): C 177.524 177.524 177.226 0.298 RESID 209 (I): CA 64.398 64.398 64.384 0.014 RESID 209 (I): CB 37.161 37.161 37.849 -0.688 RESID 209 (I): H 8.060 8.060 7.639 0.421 RESID 210 (R): N 120.846 120.846 118.834 2.012 RESID 210 (R): HA 3.996 3.996 4.010 -0.014 RESID 210 (R): C 178.482 178.482 178.455 0.027 RESID 210 (R): CA 59.779 59.779 59.085 0.694 RESID 210 (R): CB 29.646 29.646 29.867 -0.222 RESID 210 (R): H 8.074 8.074 7.371 0.703 RESID 211 (E): N 118.024 118.024 120.845 -2.821 RESID 211 (E): HA 4.189 4.189 4.141 0.048 RESID 211 (E): C 179.010 179.010 178.356 0.654 RESID 211 (E): CA 58.833 58.833 59.347 -0.514 RESID 211 (E): CB 28.961 28.961 30.012 -1.051 RESID 211 (E): H 8.035 8.035 8.068 -0.033 RESID 212 (L): N 119.851 119.851 119.415 0.436 RESID 212 (L): HA 4.195 4.195 4.091 0.104 RESID 212 (L): C 177.894 177.894 179.299 -1.405 RESID 212 (L): CA 57.187 57.187 58.318 -1.131 RESID 212 (L): CB 41.907 41.907 41.579 0.328 RESID 212 (L): H 8.082 8.082 7.876 0.206 RESID 213 (H): N 117.539 117.539 117.906 -0.367 RESID 213 (H): HA 4.072 4.072 4.181 -0.109 RESID 213 (H): C 176.235 176.235 178.083 -1.848 RESID 213 (H): CA 60.076 60.076 59.414 0.662 RESID 213 (H): CB 28.658 28.658 29.084 -0.426 RESID 213 (H): H 8.393 8.393 7.804 0.589 RESID 214 (D): N 119.438 119.438 119.384 0.054 RESID 214 (D): HA 4.318 4.318 4.459 -0.141 RESID 214 (D): C 177.999 177.999 178.784 -0.785 RESID 214 (D): CA 57.348 57.348 56.878 0.470 RESID 214 (D): CB 39.758 39.758 41.111 -1.353 RESID 214 (D): H 8.506 8.506 7.812 0.694 RESID 215 (M): N 119.774 119.774 120.126 -0.352 RESID 215 (M): HA 4.229 4.229 4.052 0.177 RESID 215 (M): C 178.255 178.255 177.693 0.562 RESID 215 (M): CA 58.675 58.675 58.079 0.596 RESID 215 (M): CB 32.770 32.770 32.108 0.662 RESID 215 (M): H 8.097 8.097 8.101 -0.004 RESID 216 (F): N 118.344 118.344 119.936 -1.592 RESID 216 (F): HA 4.246 4.246 4.021 0.225 RESID 216 (F): C 177.330 177.330 177.572 -0.242 RESID 216 (F): CA 61.052 61.052 61.914 -0.862 RESID 216 (F): CB 38.761 38.761 38.869 -0.108 RESID 216 (F): H 8.257 8.257 8.475 -0.218 RESID 217 (M): N 117.467 117.467 115.008 2.459 RESID 217 (M): HA 4.229 4.229 4.266 -0.037 RESID 217 (M): C 178.469 178.469 177.401 1.068 RESID 217 (M): CA 57.564 57.564 56.646 0.918 RESID 217 (M): CB 30.952 30.952 31.782 -0.830 RESID 217 (M): H 8.094 8.094 8.325 -0.231 RESID 218 (D): N 119.458 119.458 121.193 -1.735 RESID 218 (D): HA 4.508 4.508 4.476 0.032 RESID 218 (D): C 178.501 178.501 178.930 -0.429 RESID 218 (D): CA 56.393 56.393 56.637 -0.244 RESID 218 (D): CB 40.027 40.027 41.038 -1.011 RESID 218 (D): H 8.007 8.007 8.081 -0.074 RESID 219 (M): N 119.113 119.113 118.948 0.165 RESID 219 (M): HA 4.185 4.185 4.071 0.114 RESID 219 (M): C 177.469 177.469 177.942 -0.473 RESID 219 (M): CA 57.982 57.982 58.618 -0.636 RESID 219 (M): CB 32.437 32.437 32.376 0.061 RESID 219 (M): H 8.013 8.013 8.452 -0.439 RESID 220 (A): N 121.361 121.361 121.984 -0.623 RESID 220 (A): HA 3.911 3.911 3.957 -0.046 RESID 220 (A): C 179.099 179.099 179.224 -0.125 RESID 220 (A): CA 55.165 55.165 54.703 0.462 RESID 220 (A): CB 18.042 18.042 18.055 -0.013 RESID 220 (A): H 8.349 8.349 7.595 0.754 RESID 221 (M): N 114.957 114.957 118.278 -3.321 RESID 221 (M): HA 4.245 4.245 4.045 0.200 RESID 221 (M): C 178.381 178.381 178.158 0.223 RESID 221 (M): CA 57.652 57.652 59.766 -2.114 RESID 221 (M): CB 32.256 32.256 32.780 -0.524 RESID 221 (M): H 7.872 7.872 8.084 -0.212 RESID 222 (L): N 120.635 120.635 118.167 2.468 RESID 222 (L): HA 4.198 4.198 4.033 0.165 RESID 222 (L): C 178.808 178.808 179.223 -0.415 RESID 222 (L): CA 57.339 57.339 57.009 0.330 RESID 222 (L): CB 42.080 42.080 40.821 1.259 RESID 222 (L): H 7.777 7.777 7.734 0.043 RESID 223 (V): N 116.988 116.988 118.423 -1.435 RESID 223 (V): HA 3.782 3.782 3.597 0.185 RESID 223 (V): C 177.088 177.088 178.319 -1.231 RESID 223 (V): CA 64.764 64.764 66.530 -1.766 RESID 223 (V): CB 31.934 31.934 31.214 0.720 RESID 223 (V): H 7.858 7.858 7.952 -0.094 RESID 224 (E): N 118.582 118.582 119.142 -0.560 RESID 224 (E): HA 4.133 4.133 4.168 -0.035 RESID 224 (E): C 177.274 177.274 179.146 -1.872 RESID 224 (E): CA 57.739 57.739 58.889 -1.149 RESID 224 (E): CB 28.961 28.961 29.750 -0.788 RESID 224 (E): H 8.081 8.081 7.688 0.393 RESID 225 (S): N 113.004 113.004 114.855 -1.851 RESID 225 (S): HA 4.498 4.498 4.369 0.129 RESID 225 (S): C 174.990 174.990 176.225 -1.235 RESID 225 (S): CA 59.224 59.224 61.275 -2.050 RESID 225 (S): CB 63.845 63.845 63.736 0.109 RESID 225 (S): H 7.871 7.871 7.870 0.001 RESID 226 (Q): N 121.028 121.028 121.448 -0.420 RESID 226 (Q): HA 4.487 4.487 4.297 0.190 RESID 226 (Q): C 176.567 176.567 177.918 -1.351 RESID 226 (Q): CA 55.489 55.489 56.613 -1.124 RESID 226 (Q): CB 28.198 28.198 28.233 -0.035 RESID 226 (Q): H 8.023 8.023 7.881 0.142 RESID 227 (G): N 108.578 108.578 109.096 -0.518 RESID 227 (G): C 175.181 175.181 175.609 -0.428 RESID 227 (G): CA 47.163 47.163 46.977 0.186 RESID 227 (G): H 8.227 8.227 8.764 -0.537 RESID 228 (E): N 120.335 120.335 121.089 -0.754 RESID 228 (E): HA 4.240 4.240 3.978 0.262 RESID 228 (E): C 178.110 178.110 178.822 -0.712 RESID 228 (E): CA 58.371 58.371 59.289 -0.919 RESID 228 (E): CB 29.022 29.022 29.222 -0.200 RESID 228 (E): H 8.439 8.439 7.662 0.777 RESID 229 (M): N 118.999 118.999 118.449 0.550 RESID 229 (M): HA 4.264 4.264 4.253 0.011 RESID 229 (M): C 177.966 177.966 178.076 -0.110 RESID 229 (M): CA 57.836 57.836 58.783 -0.947 RESID 229 (M): CB 32.542 32.542 33.179 -0.637 RESID 229 (M): H 8.063 8.063 8.259 -0.196 RESID 230 (I): N 118.926 118.926 120.163 -1.237 RESID 230 (I): HA 3.724 3.724 3.606 0.118 RESID 230 (I): C 177.199 177.199 177.908 -0.709 RESID 230 (I): CA 64.318 64.318 64.133 0.185 RESID 230 (I): CB 36.634 36.634 37.193 -0.559 RESID 230 (I): H 8.094 8.094 7.401 0.693 RESID 231 (D): N 120.142 120.142 120.382 -0.240 RESID 231 (D): HA 4.402 4.402 4.354 0.048 RESID 231 (D): C 178.376 178.376 178.318 0.058 RESID 231 (D): CA 57.251 57.251 57.422 -0.171 RESID 231 (D): CB 40.576 40.576 40.912 -0.336 RESID 231 (D): H 8.017 8.017 7.773 0.244 RESID 232 (R): N 118.772 118.772 118.661 0.111 RESID 232 (R): HA 4.182 4.182 4.069 0.113 RESID 232 (R): C 179.319 179.319 178.864 0.455 RESID 232 (R): CA 58.325 58.325 59.099 -0.774 RESID 232 (R): CB 29.957 29.957 29.720 0.237 RESID 232 (R): H 7.867 7.867 7.790 0.077 RESID 233 (I): N 121.049 121.049 118.381 2.668 RESID 233 (I): HA 3.782 3.782 3.910 -0.128 RESID 233 (I): C 177.345 177.345 177.781 -0.436 RESID 233 (I): CA 65.316 65.316 63.455 1.861 RESID 233 (I): CB 36.915 36.915 37.515 -0.600 RESID 233 (I): H 8.350 8.350 7.373 0.977 RESID 234 (E): N 119.447 119.447 120.652 -1.205 RESID 234 (E): HA 3.838 3.838 3.981 -0.143 RESID 234 (E): C 177.650 177.650 178.958 -1.308 RESID 234 (E): CA 59.954 59.954 59.651 0.303 RESID 234 (E): CB 28.443 28.443 29.526 -1.083 RESID 234 (E): H 8.631 8.631 8.048 0.583 RESID 235 (Y): N 118.498 118.498 121.022 -2.524 RESID 235 (Y): HA 4.268 4.268 4.165 0.103 RESID 235 (Y): C 177.696 177.696 177.050 0.646 RESID 235 (Y): CA 60.773 60.773 60.941 -0.168 RESID 235 (Y): CB 38.560 38.560 38.366 0.194 RESID 235 (Y): H 8.256 8.256 8.128 0.128 RESID 236 (N): N 117.951 117.951 117.840 0.111 RESID 236 (N): HA 4.470 4.470 4.352 0.118 RESID 236 (N): C 177.240 177.240 177.216 0.024 RESID 236 (N): CA 56.520 56.520 56.034 0.486 RESID 236 (N): CB 39.307 39.307 37.587 1.720 RESID 236 (N): H 8.006 8.006 7.715 0.291 RESID 237 (V): N 120.125 120.125 120.887 -0.762 RESID 237 (V): HA 3.644 3.644 3.603 0.041 RESID 237 (V): C 177.249 177.249 177.674 -0.425 RESID 237 (V): CA 66.947 66.947 66.029 0.918 RESID 237 (V): CB 31.552 31.552 31.020 0.532 RESID 237 (V): H 8.610 8.610 8.217 0.393 RESID 238 (E): N 118.970 118.970 118.405 0.565 RESID 238 (E): HA 3.847 3.847 3.736 0.111 RESID 238 (E): C 178.608 178.608 178.810 -0.202 RESID 238 (E): CA 59.901 59.901 59.617 0.284 RESID 238 (E): CB 28.611 28.611 29.033 -0.422 RESID 238 (E): H 8.418 8.418 7.860 0.558 RESID 239 (H): N 115.486 115.486 118.020 -2.534 RESID 239 (H): HA 4.426 4.426 4.221 0.205 RESID 239 (H): C 176.835 176.835 177.080 -0.245 RESID 239 (H): CA 58.269 58.269 59.346 -1.077 RESID 239 (H): CB 28.448 28.448 29.984 -1.536 RESID 239 (H): H 7.990 7.990 7.376 0.614 RESID 240 (A): N 123.105 123.105 120.495 2.610 RESID 240 (A): HA 4.162 4.162 4.091 0.071 RESID 240 (A): C 178.613 178.613 179.978 -1.365 RESID 240 (A): CA 55.386 55.386 54.763 0.623 RESID 240 (A): CB 18.592 18.592 18.239 0.353 RESID 240 (A): H 8.147 8.147 7.663 0.484 RESID 241 (V): N 117.142 117.142 116.220 0.922 RESID 241 (V): HA 3.505 3.505 3.695 -0.190 RESID 241 (V): C 177.530 177.530 177.125 0.405 RESID 241 (V): CA 66.823 66.823 65.792 1.031 RESID 241 (V): CB 31.286 31.286 32.010 -0.724 RESID 241 (V): H 8.273 8.273 8.081 0.192 RESID 242 (D): N 118.787 118.787 119.655 -0.868 RESID 242 (D): HA 4.334 4.334 4.363 -0.029 RESID 242 (D): C 178.056 178.056 177.584 0.472 RESID 242 (D): CA 57.492 57.492 56.856 0.636 RESID 242 (D): CB 40.844 40.844 40.979 -0.135 RESID 242 (D): H 7.979 7.979 7.726 0.253 RESID 243 (Y): N 118.780 118.780 119.153 -0.373 RESID 243 (Y): HA 4.053 4.053 4.120 -0.067 RESID 243 (Y): C 178.107 178.107 177.597 0.510 RESID 243 (Y): CA 61.771 61.771 61.815 -0.044 RESID 243 (Y): CB 38.716 38.716 39.340 -0.624 RESID 243 (Y): H 7.899 7.899 7.693 0.206 RESID 244 (V): N 118.576 118.576 115.805 2.771 RESID 244 (V): HA 3.515 3.515 3.550 -0.035 RESID 244 (V): C 177.290 177.290 177.478 -0.188 RESID 244 (V): CA 66.748 66.748 65.821 0.927 RESID 244 (V): CB 31.458 31.458 31.393 0.065 RESID 244 (V): H 8.168 8.168 7.646 0.522 RESID 245 (E): N 118.259 118.259 121.166 -2.907 RESID 245 (E): HA 3.859 3.859 3.800 0.059 RESID 245 (E): C 178.882 178.882 179.129 -0.247 RESID 245 (E): CA 59.836 59.836 59.651 0.185 RESID 245 (E): CB 28.159 28.159 29.375 -1.216 RESID 245 (E): H 8.660 8.660 7.798 0.862 RESID 246 (R): N 118.067 118.067 118.275 -0.208 RESID 246 (R): HA 4.025 4.025 4.130 -0.105 RESID 246 (R): C 177.943 177.943 177.827 0.116 RESID 246 (R): CA 58.811 58.811 57.789 1.022 RESID 246 (R): CB 30.026 30.026 29.733 0.293 RESID 246 (R): H 7.939 7.939 7.856 0.083 RESID 247 (A): N 121.118 121.118 120.871 0.247 RESID 247 (A): HA 4.130 4.130 4.308 -0.178 RESID 247 (A): C 179.284 179.284 178.996 0.288 RESID 247 (A): CA 54.422 54.422 53.919 0.503 RESID 247 (A): CB 18.630 18.630 18.979 -0.349 RESID 247 (A): H 7.864 7.864 7.845 0.019 RESID 248 (V): HA 4.133 4.133 3.771 0.362 RESID 248 (V): C 176.226 176.226 177.270 -1.044 RESID 248 (V): CA 62.809 62.809 65.590 -2.781 RESID 248 (V): CB 32.530 32.530 31.505 1.026 RESID 248 (V): H 7.795 7.795 8.416 -0.621 RESID 249 (S): N 115.834 115.834 114.858 0.976 RESID 249 (S): HA 4.388 4.388 4.120 0.268 RESID 249 (S): C 174.487 174.487 176.264 -1.777 RESID 249 (S): CA 59.228 59.228 61.036 -1.808 RESID 249 (S): CB 63.749 63.749 62.679 1.070 RESID 249 (S): H 7.763 7.763 7.952 -0.189 RESID 250 (D): N 121.506 121.506 122.801 -1.295 RESID 250 (D): HA 4.386 4.386 4.512 -0.126 RESID 250 (D): C 177.084 177.084 178.118 -1.034 RESID 250 (D): CA 54.533 54.533 56.663 -2.130 RESID 250 (D): CB 41.098 41.098 40.514 0.584 RESID 250 (D): H 8.323 8.323 7.692 0.631 RESID 251 (T): N 114.645 114.645 116.725 -2.080 RESID 251 (T): HA 4.194 4.194 4.018 0.176 RESID 251 (T): C 175.317 175.317 175.414 -0.097 RESID 251 (T): CA 63.430 63.430 65.654 -2.224 RESID 251 (T): CB 69.285 69.285 68.333 0.952 RESID 251 (T): H 8.037 8.037 8.249 -0.212 RESID 252 (K): N 121.703 121.703 118.264 3.439 RESID 252 (K): HA 4.192 4.192 4.269 -0.077 RESID 252 (K): C 177.074 177.074 176.987 0.087 RESID 252 (K): CA 57.401 57.401 57.228 0.173 RESID 252 (K): CB 32.143 32.143 32.661 -0.518 RESID 252 (K): H 8.234 8.234 7.589 0.645 RESID 253 (K): N 119.499 119.499 117.668 1.831 RESID 253 (K): HA 4.213 4.213 4.401 -0.188 RESID 253 (K): C 176.337 176.337 176.964 -0.627 RESID 253 (K): CA 57.015 57.015 55.730 1.285 RESID 253 (K): CB 32.840 32.840 33.040 -0.200 RESID 253 (K): H 7.880 7.880 7.508 0.372 RESID 254 (A): N 123.231 123.231 122.533 0.698 RESID 254 (A): HA 4.285 4.285 4.199 0.086 RESID 254 (A): C 177.856 177.856 177.522 0.334 RESID 254 (A): CA 52.979 52.979 54.430 -1.451 RESID 254 (A): CB 19.004 19.004 19.049 -0.045 RESID 254 (A): H 8.020 8.020 7.681 0.339 RESID 255 (V): N 117.933 117.933 115.133 2.800 RESID 255 (V): HA 4.008 4.008 4.065 -0.057 RESID 255 (V): C 176.379 176.379 176.567 -0.188 RESID 255 (V): CA 62.951 62.951 63.132 -0.181 RESID 255 (V): CB 32.572 32.572 32.889 -0.317 RESID 255 (V): H 7.882 7.882 8.421 -0.539 RESID 256 (K): N 122.825 122.825 117.694 5.131 RESID 256 (K): HA 4.188 4.188 4.491 -0.303 RESID 256 (K): C 176.537 176.537 174.931 1.606 RESID 256 (K): CA 57.037 57.037 56.701 0.336 RESID 256 (K): CB 32.665 32.665 34.592 -1.927 RESID 256 (K): H 8.109 8.109 8.233 -0.124 RESID 257 (Y): N 119.393 119.393 119.977 -0.584 RESID 257 (Y): HA 4.529 4.529 4.616 -0.087 RESID 257 (Y): C 175.850 175.850 174.389 1.461 RESID 257 (Y): CA 58.124 58.124 57.832 0.292 RESID 257 (Y): CB 38.603 38.603 40.268 -1.665 RESID 257 (Y): H 7.921 7.921 7.946 -0.025 RESID 258 (Q): N 120.883 120.883 121.840 -0.957 RESID 258 (Q): HA 4.276 4.276 3.713 0.563 RESID 258 (Q): C 176.209 176.209 173.446 2.763 RESID 258 (Q): CA 56.411 56.411 54.916 1.495 RESID 258 (Q): CB 29.223 29.223 31.032 -1.809 RESID 258 (Q): H 8.122 8.122 7.621 0.501 RESID 259 (S): N 116.610 116.610 115.197 1.413 RESID 259 (S): HA 4.401 4.401 4.417 -0.016 RESID 259 (S): C 175.485 175.485 175.634 -0.149 RESID 259 (S): CA 58.908 58.908 58.387 0.521 RESID 259 (S): CB 63.212 63.212 63.844 -0.632 RESID 259 (S): H 8.243 8.243 8.197 0.046 RESID 260 (K): N 123.792 123.792 124.399 -0.607 RESID 260 (K): HA 4.155 4.155 4.028 0.127 RESID 260 (K): C 177.812 177.812 177.870 -0.058 RESID 260 (K): CA 58.295 58.295 58.945 -0.650 RESID 260 (K): CB 31.823 31.823 31.642 0.181 RESID 260 (K): H 8.459 8.459 8.577 -0.118 RESID 261 (A): N 122.222 122.222 120.744 1.478 RESID 261 (A): HA 4.190 4.190 3.969 0.221 RESID 261 (A): C 179.093 179.093 179.598 -0.505 RESID 261 (A): CA 54.348 54.348 54.524 -0.176 RESID 261 (A): CB 18.713 18.713 18.015 0.698 RESID 261 (A): H 8.127 8.127 8.294 -0.167 RESID 262 (R): N 119.361 119.361 118.466 0.895 RESID 262 (R): HA 4.044 4.044 3.995 0.049 RESID 262 (R): C 177.637 177.637 178.432 -0.795 RESID 262 (R): CA 58.982 58.982 59.643 -0.661 RESID 262 (R): CB 29.255 29.255 30.272 -1.017 RESID 262 (R): H 7.981 7.981 8.392 -0.411 RESID 263 (R): N 118.635 118.635 118.213 0.422 RESID 263 (R): HA 3.881 3.881 4.148 -0.267 RESID 263 (R): C 177.705 177.705 179.087 -1.382 RESID 263 (R): CA 59.421 59.421 58.654 0.767 RESID 263 (R): CB 29.195 29.195 30.036 -0.841 RESID 263 (R): H 8.134 8.134 7.798 0.336 RESID 264 (K): N 118.667 118.667 119.363 -0.696 RESID 264 (K): HA 3.953 3.953 4.202 -0.249 RESID 264 (K): C 177.731 177.731 178.294 -0.563 RESID 264 (K): CA 59.864 59.864 57.674 2.190 RESID 264 (K): CB 32.175 32.175 32.086 0.089 RESID 264 (K): H 7.935 7.935 8.174 -0.239 RESID 265 (K): N 117.648 117.648 120.038 -2.390 RESID 265 (K): HA 3.873 3.873 3.992 -0.119 RESID 265 (K): C 178.066 178.066 178.492 -0.426 RESID 265 (K): CA 60.158 60.158 59.340 0.819 RESID 265 (K): CB 32.371 32.371 31.985 0.386 RESID 265 (K): H 7.796 7.796 7.674 0.122 RESID 266 (I): N 117.163 117.163 116.045 1.118 RESID 266 (I): HA 3.583 3.583 3.769 -0.186 RESID 266 (I): C 177.318 177.318 177.308 0.010 RESID 266 (I): CA 65.301 65.301 64.768 0.533 RESID 266 (I): CB 36.677 36.677 37.784 -1.107 RESID 266 (I): H 8.130 8.130 7.397 0.733 RESID 267 (M): N 118.117 118.117 117.102 1.015 RESID 267 (M): HA 4.017 4.017 4.283 -0.266 RESID 267 (M): C 178.209 178.209 177.047 1.162 RESID 267 (M): CA 59.376 59.376 57.877 1.499 RESID 267 (M): CB 31.688 31.688 33.036 -1.348 RESID 267 (M): H 8.254 8.254 7.368 0.886 RESID 268 (I): N 119.181 119.181 118.727 0.454 RESID 268 (I): HA 3.564 3.564 3.893 -0.329 RESID 268 (I): C 177.990 177.990 177.403 0.587 RESID 268 (I): CA 66.043 66.043 64.265 1.778 RESID 268 (I): CB 37.361 37.361 38.954 -1.593 RESID 268 (I): H 8.283 8.283 7.515 0.768 RESID 269 (I): N 120.276 120.276 120.498 -0.222 RESID 269 (I): HA 3.547 3.547 3.711 -0.164 RESID 269 (I): C 177.703 177.703 177.811 -0.108 RESID 269 (I): CA 66.263 66.263 66.100 0.163 RESID 269 (I): CB 37.391 37.391 37.741 -0.350 RESID 269 (I): H 8.194 8.194 8.544 -0.350 RESID 270 (I): N 118.447 118.447 119.469 -1.022 RESID 270 (I): HA 3.518 3.518 3.674 -0.156 RESID 270 (I): C 177.667 177.667 177.997 -0.330 RESID 270 (I): CA 66.082 66.082 64.418 1.665 RESID 270 (I): CB 37.342 37.342 37.343 -0.001 RESID 270 (I): H 8.563 8.563 7.817 0.746 RESID 271 (C): N 116.817 116.817 118.472 -1.655 RESID 271 (C): HA 3.974 3.974 4.219 -0.245 RESID 271 (C): C 176.414 176.414 176.467 -0.053 RESID 271 (C): CA 64.957 64.957 62.128 2.829 RESID 271 (C): CB 26.969 26.969 28.086 -1.117 RESID 271 (C): H 8.247 8.247 7.356 0.891 RESID 272 (C): N 116.793 116.793 120.158 -3.365 RESID 272 (C): HA 3.992 3.992 3.961 0.031 RESID 272 (C): C 176.377 176.377 177.037 -0.660 RESID 272 (C): CA 64.853 64.853 63.894 0.959 RESID 272 (C): CB 26.896 26.896 27.475 -0.579 RESID 272 (C): H 8.268 8.268 8.161 0.107 RESID 273 (V): N 119.529 119.529 119.714 -0.185 RESID 273 (V): HA 3.508 3.508 3.697 -0.189 RESID 273 (V): C 177.196 177.196 177.182 0.014 RESID 273 (V): CA 66.849 66.849 66.300 0.549 RESID 273 (V): CB 31.230 31.230 32.223 -0.993 RESID 273 (V): H 8.281 8.281 8.417 -0.136 RESID 274 (I): N 118.463 118.463 120.038 -1.575 RESID 274 (I): HA 3.539 3.539 3.624 -0.085 RESID 274 (I): C 177.642 177.642 177.544 0.098 RESID 274 (I): CA 65.645 65.645 64.897 0.747 RESID 274 (I): CB 36.918 36.918 37.980 -1.062 RESID 274 (I): H 8.187 8.187 7.619 0.568 RESID 275 (L): N 118.477 118.477 119.691 -1.214 RESID 275 (L): HA 3.965 3.965 3.825 0.140 RESID 275 (L): C 178.758 178.758 179.154 -0.396 RESID 275 (L): CA 58.358 58.358 58.068 0.290 RESID 275 (L): CB 41.568 41.568 40.882 0.686 RESID 275 (L): H 8.348 8.348 8.345 0.003 RESID 276 (G): N 106.439 106.439 105.311 1.128 RESID 276 (G): C 174.680 174.680 175.919 -1.239 RESID 276 (G): CA 47.573 47.573 46.773 0.800 RESID 276 (G): H 8.625 8.625 7.704 0.921 RESID 277 (I): N 121.388 121.388 122.199 -0.811 RESID 277 (I): HA 3.635 3.635 3.881 -0.246 RESID 277 (I): C 178.896 178.896 177.558 1.338 RESID 277 (I): CA 65.852 65.852 63.813 2.039 RESID 277 (I): CB 37.514 37.514 38.190 -0.676 RESID 277 (I): H 8.432 8.432 7.981 0.451 RESID 278 (I): N 122.150 122.150 121.456 0.694 RESID 278 (I): HA 3.583 3.583 3.703 -0.120 RESID 278 (I): C 179.111 179.111 179.400 -0.289 RESID 278 (I): CA 66.047 66.047 64.776 1.271 RESID 278 (I): CB 37.667 37.667 36.874 0.792 RESID 278 (I): H 8.409 8.409 8.394 0.015 RESID 279 (I): N 121.749 121.749 120.578 1.171 RESID 279 (I): HA 3.571 3.571 3.637 -0.066 RESID 279 (I): C 177.834 177.834 176.741 1.093 RESID 279 (I): CA 66.021 66.021 64.957 1.064 RESID 279 (I): CB 37.514 37.514 37.870 -0.356 RESID 279 (I): H 8.880 8.880 7.551 1.329 RESID 280 (A): N 121.381 121.381 120.156 1.225 RESID 280 (A): HA 3.922 3.922 4.008 -0.086 RESID 280 (A): C 179.122 179.122 179.204 -0.082 RESID 280 (A): CA 55.524 55.524 54.968 0.556 RESID 280 (A): CB 18.533 18.533 18.025 0.508 RESID 280 (A): H 8.828 8.828 8.021 0.807 RESID 281 (S): N 110.877 110.877 115.033 -4.156 RESID 281 (S): HA 4.189 4.189 4.247 -0.058 RESID 281 (S): C 175.311 175.311 176.917 -1.606 RESID 281 (S): CA 61.913 61.913 61.695 0.218 RESID 281 (S): CB 63.680 63.680 62.482 1.198 RESID 281 (S): H 8.223 8.223 8.137 0.086 RESID 282 (T): N 114.883 114.883 118.919 -4.036 RESID 282 (T): HA 4.222 4.222 3.980 0.242 RESID 282 (T): C 176.463 176.463 176.329 0.134 RESID 282 (T): CA 64.916 64.916 66.421 -1.505 RESID 282 (T): CB 69.227 69.227 68.701 0.526 RESID 282 (T): H 7.854 7.854 7.572 0.282 RESID 283 (I): N 119.990 119.990 117.347 2.643 RESID 283 (I): HA 4.060 4.060 4.132 -0.072 RESID 283 (I): C 176.934 176.934 177.387 -0.453 RESID 283 (I): CA 63.229 63.229 61.823 1.406 RESID 283 (I): CB 37.993 37.993 37.857 0.136 RESID 283 (I): H 8.222 8.222 7.597 0.625 RESID 284 (G): N 106.405 106.405 108.467 -2.062 RESID 284 (G): C 174.100 174.100 175.615 -1.515 RESID 284 (G): CA 46.073 46.073 45.352 0.722 RESID 284 (G): H 8.116 8.116 8.257 -0.141 RESID 285 (G): N 106.212 106.212 107.857 -1.645 RESID 285 (G): C 175.550 175.550 175.220 0.330 RESID 285 (G): CA 46.052 46.052 45.058 0.994 RESID 285 (G): H 7.845 7.845 7.955 -0.110 RESID 286 (I): N 117.370 117.370 119.730 -2.360 RESID 286 (I): HA 3.849 3.849 3.886 -0.037 RESID 286 (I): C 175.376 175.376 177.174 -1.798 RESID 286 (I): CA 63.071 63.071 64.130 -1.059 RESID 286 (I): CB 38.006 38.006 38.316 -0.310 RESID 286 (I): H 7.720 7.720 7.710 0.010 RESID 287 (F): N 117.041 117.041 119.510 -2.469 RESID 287 (F): HA 4.708 4.708 4.428 0.280 RESID 287 (F): C 175.096 175.096 177.280 -2.184 RESID 287 (F): CA 57.297 57.297 59.451 -2.154 RESID 287 (F): CB 39.358 39.358 39.023 0.335 RESID 287 (F): H 8.079 8.079 8.213 -0.134 N HA C CA CB H RESID 182 (H): ----- -0.041 -0.472 1.115 -2.443 ----- RESID 183 (M): 0.481 -0.129 -0.348 0.116 1.690 -0.027 RESID 184 (D): -3.406 0.411 0.927 -1.261 1.800 -0.551 RESID 185 (S): -2.386 0.073 -0.470 -0.289 0.292 -0.148 RESID 186 (S): 2.603 0.303 1.924 0.417 0.097 0.411 RESID 187 (I): 2.829 0.322 1.059 0.592 0.095 0.120 RESID 188 (S): -2.493 -0.183 -0.435 1.304 0.157 -0.377 RESID 189 (K): -5.719 0.163 0.371 -0.555 0.435 -0.677 RESID 190 (Q): -0.196 0.098 -0.727 -0.870 0.925 -0.467 RESID 191 (A): 0.726 0.010 -1.386 -0.518 0.784 -0.034 RESID 192 (L): -0.561 -0.021 -0.885 -0.287 0.811 0.337 RESID 193 (S): 0.500 0.135 -0.920 -0.323 0.522 -0.421 RESID 194 (E): -0.770 0.263 -0.754 -1.348 0.167 -0.557 RESID 195 (I): -0.461 -0.013 0.023 0.442 -0.151 0.175 RESID 196 (E): 0.137 0.078 0.456 0.006 0.710 -0.178 RESID 197 (T): -2.503 -0.017 -0.568 0.160 1.196 0.266 RESID 198 (R): 1.109 0.331 -0.758 -2.378 -0.280 -0.220 RESID 199 (H): 1.697 -0.167 -0.943 0.249 -2.807 0.513 RESID 200 (S): 0.028 0.429 -0.174 -0.361 -0.048 0.044 RESID 201 (E): 1.935 0.175 -0.800 -0.640 -0.592 0.974 RESID 202 (I): -0.919 0.138 -0.810 -0.543 -0.027 0.400 RESID 203 (I): 0.478 0.260 -0.307 0.608 1.528 0.257 RESID 204 (K): -0.643 0.104 0.011 -0.124 0.182 -0.675 RESID 205 (L): 0.653 0.265 -0.796 -0.521 0.239 -0.491 RESID 206 (E): 0.443 -0.045 -1.467 0.291 -0.484 0.593 RESID 207 (N): -2.090 0.079 -0.185 0.380 0.189 0.270 RESID 208 (S): 1.331 0.178 -0.349 0.567 0.420 -0.393 RESID 209 (I): 1.017 -0.033 0.298 0.014 -0.688 0.421 RESID 210 (R): 2.012 -0.014 0.027 0.694 -0.222 0.703 RESID 211 (E): -2.821 0.048 0.654 -0.514 -1.051 -0.033 RESID 212 (L): 0.436 0.104 -1.405 -1.131 0.328 0.206 RESID 213 (H): -0.367 -0.109 -1.848 0.662 -0.426 0.589 RESID 214 (D): 0.054 -0.141 -0.785 0.470 -1.353 0.694 RESID 215 (M): -0.352 0.177 0.562 0.596 0.662 -0.004 RESID 216 (F): -1.592 0.225 -0.242 -0.862 -0.108 -0.218 RESID 217 (M): 2.459 -0.037 1.068 0.918 -0.830 -0.231 RESID 218 (D): -1.735 0.032 -0.429 -0.244 -1.011 -0.074 RESID 219 (M): 0.165 0.114 -0.473 -0.636 0.061 -0.439 RESID 220 (A): -0.623 -0.046 -0.125 0.462 -0.013 0.754 RESID 221 (M): -3.321 0.200 0.223 -2.114 -0.524 -0.212 RESID 222 (L): 2.468 0.165 -0.415 0.330 1.259 0.043 RESID 223 (V): -1.435 0.185 -1.231 -1.766 0.720 -0.094 RESID 224 (E): -0.560 -0.035 -1.872 -1.149 -0.788 0.393 RESID 225 (S): -1.851 0.129 -1.235 -2.050 0.109 0.001 RESID 226 (Q): -0.420 0.190 -1.351 -1.124 -0.035 0.142 RESID 227 (G): -0.518 ----- -0.428 0.186 ----- -0.537 RESID 228 (E): -0.754 0.262 -0.712 -0.919 -0.200 0.777 RESID 229 (M): 0.550 0.011 -0.110 -0.947 -0.637 -0.196 RESID 230 (I): -1.237 0.118 -0.709 0.185 -0.559 0.693 RESID 231 (D): -0.240 0.048 0.058 -0.171 -0.336 0.244 RESID 232 (R): 0.111 0.113 0.455 -0.774 0.237 0.077 RESID 233 (I): 2.668 -0.128 -0.436 1.861 -0.600 0.977 RESID 234 (E): -1.205 -0.143 -1.308 0.303 -1.083 0.583 RESID 235 (Y): -2.524 0.103 0.646 -0.168 0.194 0.128 RESID 236 (N): 0.111 0.118 0.024 0.486 1.720 0.291 RESID 237 (V): -0.762 0.041 -0.425 0.918 0.532 0.393 RESID 238 (E): 0.565 0.111 -0.202 0.284 -0.422 0.558 RESID 239 (H): -2.534 0.205 -0.245 -1.077 -1.536 0.614 RESID 240 (A): 2.610 0.071 -1.365 0.623 0.353 0.484 RESID 241 (V): 0.922 -0.190 0.405 1.031 -0.724 0.192 RESID 242 (D): -0.868 -0.029 0.472 0.636 -0.135 0.253 RESID 243 (Y): -0.373 -0.067 0.510 -0.044 -0.624 0.206 RESID 244 (V): 2.771 -0.035 -0.188 0.927 0.065 0.522 RESID 245 (E): -2.907 0.059 -0.247 0.185 -1.216 0.862 RESID 246 (R): -0.208 -0.105 0.116 1.022 0.293 0.083 RESID 247 (A): 0.247 -0.178 0.288 0.503 -0.349 0.019 RESID 248 (V): ----- 0.362 -1.044 -2.781 1.026 -0.621 RESID 249 (S): 0.976 0.268 -1.777 -1.808 1.070 -0.189 RESID 250 (D): -1.295 -0.126 -1.034 -2.130 0.584 0.631 RESID 251 (T): -2.080 0.176 -0.097 -2.224 0.952 -0.212 RESID 252 (K): 3.439 -0.077 0.087 0.173 -0.518 0.645 RESID 253 (K): 1.831 -0.188 -0.627 1.285 -0.200 0.372 RESID 254 (A): 0.698 0.086 0.334 -1.451 -0.045 0.339 RESID 255 (V): 2.800 -0.057 -0.188 -0.181 -0.317 -0.539 RESID 256 (K): 5.131 -0.303 1.606 0.336 -1.927 -0.124 RESID 257 (Y): -0.584 -0.087 1.461 0.292 -1.665 -0.025 RESID 258 (Q): -0.957 0.563 2.763 1.495 -1.809 0.501 RESID 259 (S): 1.413 -0.016 -0.149 0.521 -0.632 0.046 RESID 260 (K): -0.607 0.127 -0.058 -0.650 0.181 -0.118 RESID 261 (A): 1.478 0.221 -0.505 -0.176 0.698 -0.167 RESID 262 (R): 0.895 0.049 -0.795 -0.661 -1.017 -0.411 RESID 263 (R): 0.422 -0.267 -1.382 0.767 -0.841 0.336 RESID 264 (K): -0.696 -0.249 -0.563 2.190 0.089 -0.239 RESID 265 (K): -2.390 -0.119 -0.426 0.819 0.386 0.122 RESID 266 (I): 1.118 -0.186 0.010 0.533 -1.107 0.733 RESID 267 (M): 1.015 -0.266 1.162 1.499 -1.348 0.886 RESID 268 (I): 0.454 -0.329 0.587 1.778 -1.593 0.768 RESID 269 (I): -0.222 -0.164 -0.108 0.163 -0.350 -0.350 RESID 270 (I): -1.022 -0.156 -0.330 1.665 -0.001 0.746 RESID 271 (C): -1.655 -0.245 -0.053 2.829 -1.117 0.891 RESID 272 (C): -3.365 0.031 -0.660 0.959 -0.579 0.107 RESID 273 (V): -0.185 -0.189 0.014 0.549 -0.993 -0.136 RESID 274 (I): -1.575 -0.085 0.098 0.747 -1.062 0.568 RESID 275 (L): -1.214 0.140 -0.396 0.290 0.686 0.003 RESID 276 (G): 1.128 ----- -1.239 0.800 ----- 0.921 RESID 277 (I): -0.811 -0.246 1.338 2.039 -0.676 0.451 RESID 278 (I): 0.694 -0.120 -0.289 1.271 0.792 0.015 RESID 279 (I): 1.171 -0.066 1.093 1.064 -0.356 1.329 RESID 280 (A): 1.225 -0.086 -0.082 0.556 0.508 0.807 RESID 281 (S): -4.156 -0.058 -1.606 0.218 1.198 0.086 RESID 282 (T): -4.036 0.242 0.134 -1.505 0.526 0.282 RESID 283 (I): 2.643 -0.072 -0.453 1.406 0.136 0.625 RESID 284 (G): -2.062 ----- -1.515 0.722 ----- -0.141 RESID 285 (G): -1.645 ----- 0.330 0.994 ----- -0.110 RESID 286 (I): -2.360 -0.037 -1.798 -1.059 -0.310 0.010 RESID 287 (F): -2.469 0.280 -2.184 -2.154 0.335 -0.134 DATA CS_STAT_INFO N RMS: 1.834 ppm Count: 104 Average Difference: 0.232 +/- 1.828 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 111 Average Difference: -0.043 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 106 Average Difference: 0.275 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 107 Average Difference: -0.042 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 103 Average Difference: 0.112 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 105 Average Difference: -0.169 +/- 0.437 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.798 -0.316 RESID 181 (S): CA 58.334 58.334 58.868 -0.534 RESID 181 (S): CB 63.984 63.984 64.142 -0.158 RESID 182 (H): HA 4.692 4.692 4.931 -0.239 RESID 182 (H): C 174.586 174.586 173.012 1.574 RESID 182 (H): CA 55.925 55.925 56.353 -0.428 RESID 182 (H): CB 29.405 29.405 30.448 -1.043 RESID 183 (M): N 121.088 121.088 126.000 -4.912 RESID 183 (M): HA 4.445 4.445 4.242 0.203 RESID 183 (M): C 175.545 175.545 174.790 0.755 RESID 183 (M): CA 55.680 55.680 56.018 -0.338 RESID 183 (M): CB 32.971 32.971 34.794 -1.823 RESID 183 (M): H 8.407 8.407 8.350 0.057 RESID 184 (D): N 121.533 121.533 119.885 1.648 RESID 184 (D): HA 4.610 4.610 4.281 0.329 RESID 184 (D): C 176.262 176.262 175.209 1.053 RESID 184 (D): CA 54.388 54.388 55.153 -0.765 RESID 184 (D): CB 41.339 41.339 40.967 0.372 RESID 184 (D): H 8.274 8.274 8.659 -0.385 RESID 185 (S): N 115.983 115.983 113.197 2.786 RESID 185 (S): HA 4.457 4.457 4.262 0.195 RESID 185 (S): C 174.746 174.746 174.829 -0.083 RESID 185 (S): CA 58.809 58.809 58.441 0.368 RESID 185 (S): CB 63.859 63.859 63.106 0.753 RESID 185 (S): H 8.207 8.207 8.259 -0.052 RESID 186 (S): N 118.113 118.113 119.637 -1.524 RESID 186 (S): HA 4.454 4.454 4.346 0.108 RESID 186 (S): C 175.037 175.037 174.528 0.509 RESID 186 (S): CA 59.085 59.085 59.998 -0.913 RESID 186 (S): CB 63.729 63.729 63.058 0.671 RESID 186 (S): H 8.412 8.412 8.862 -0.450 RESID 187 (I): N 122.109 122.109 120.039 2.070 RESID 187 (I): HA 4.100 4.100 4.111 -0.011 RESID 187 (I): C 176.356 176.356 177.381 -1.025 RESID 187 (I): CA 62.299 62.299 62.748 -0.449 RESID 187 (I): CB 38.038 38.038 38.620 -0.582 RESID 187 (I): H 8.251 8.251 7.332 0.919 RESID 188 (S): N 117.464 117.464 116.713 0.751 RESID 188 (S): HA 4.284 4.284 4.165 0.119 RESID 188 (S): C 175.196 175.196 176.591 -1.395 RESID 188 (S): CA 59.718 59.718 61.404 -1.686 RESID 188 (S): CB 63.585 63.585 63.513 0.072 RESID 188 (S): H 8.121 8.121 7.797 0.324 RESID 189 (K): N 122.035 122.035 122.818 -0.783 RESID 189 (K): HA 4.105 4.105 3.892 0.213 RESID 189 (K): C 178.453 178.453 178.973 -0.520 RESID 189 (K): CA 58.526 58.526 59.925 -1.399 RESID 189 (K): CB 32.401 32.401 32.265 0.136 RESID 189 (K): H 8.185 8.185 7.789 0.396 RESID 190 (Q): N 119.706 119.706 116.088 3.618 RESID 190 (Q): HA 4.156 4.156 4.151 0.005 RESID 190 (Q): C 177.554 177.554 178.132 -0.578 RESID 190 (Q): CA 58.010 58.010 58.411 -0.401 RESID 190 (Q): CB 28.827 28.827 28.135 0.692 RESID 190 (Q): H 8.166 8.166 8.540 -0.374 RESID 191 (A): N 122.733 122.733 123.358 -0.625 RESID 191 (A): HA 4.142 4.142 4.254 -0.112 RESID 191 (A): C 178.843 178.843 179.609 -0.766 RESID 191 (A): CA 54.410 54.410 54.552 -0.142 RESID 191 (A): CB 18.632 18.632 18.545 0.087 RESID 191 (A): H 8.245 8.245 7.359 0.886 RESID 192 (L): N 117.872 117.872 118.958 -1.086 RESID 192 (L): HA 4.134 4.134 4.167 -0.033 RESID 192 (L): C 178.558 178.558 179.147 -0.589 RESID 192 (L): CA 57.246 57.246 56.468 0.778 RESID 192 (L): CB 41.748 41.748 40.416 1.333 RESID 192 (L): H 8.054 8.054 8.761 -0.707 RESID 193 (S): N 114.424 114.424 115.999 -1.575 RESID 193 (S): HA 4.299 4.299 4.096 0.203 RESID 193 (S): C 176.327 176.327 176.931 -0.604 RESID 193 (S): CA 60.659 60.659 62.109 -1.450 RESID 193 (S): CB 63.268 63.268 62.490 0.778 RESID 193 (S): H 8.057 8.057 8.166 -0.109 RESID 194 (E): N 121.340 121.340 120.740 0.600 RESID 194 (E): HA 4.230 4.230 4.074 0.156 RESID 194 (E): C 178.155 178.155 179.103 -0.948 RESID 194 (E): CA 58.121 58.121 59.259 -1.138 RESID 194 (E): CB 29.206 29.206 29.466 -0.260 RESID 194 (E): H 8.039 8.039 7.773 0.266 RESID 195 (I): N 119.134 119.134 120.592 -1.458 RESID 195 (I): HA 3.832 3.832 3.730 0.102 RESID 195 (I): C 177.279 177.279 178.006 -0.727 RESID 195 (I): CA 63.991 63.991 65.484 -1.493 RESID 195 (I): CB 37.968 37.968 38.155 -0.187 RESID 195 (I): H 7.918 7.918 7.329 0.589 RESID 196 (E): N 119.823 119.823 118.904 0.919 RESID 196 (E): HA 4.111 4.111 4.029 0.082 RESID 196 (E): C 178.239 178.239 179.041 -0.802 RESID 196 (E): CA 58.518 58.518 58.884 -0.366 RESID 196 (E): CB 29.353 29.353 29.470 -0.117 RESID 196 (E): H 8.159 8.159 8.629 -0.470 RESID 197 (T): N 112.638 112.638 116.071 -3.433 RESID 197 (T): HA 4.193 4.193 4.032 0.161 RESID 197 (T): C 175.843 175.843 176.203 -0.360 RESID 197 (T): CA 64.214 64.214 66.959 -2.745 RESID 197 (T): CB 69.353 69.353 68.860 0.493 RESID 197 (T): H 7.976 7.976 7.975 0.001 RESID 198 (R): N 120.624 120.624 120.355 0.269 RESID 198 (R): HA 4.492 4.492 4.015 0.477 RESID 198 (R): C 176.678 176.678 178.502 -1.824 RESID 198 (R): CA 56.393 56.393 58.990 -2.597 RESID 198 (R): CB 29.911 29.911 30.029 -0.118 RESID 198 (R): H 7.891 7.891 7.524 0.367 RESID 199 (H): N 118.587 118.587 117.274 1.313 RESID 199 (H): HA 4.540 4.540 4.585 -0.045 RESID 199 (H): C 175.801 175.801 176.743 -0.942 RESID 199 (H): CA 57.741 57.741 58.215 -0.474 RESID 199 (H): CB 28.876 28.876 30.157 -1.281 RESID 199 (H): H 8.004 8.004 7.916 0.088 RESID 200 (S): N 115.289 115.289 114.895 0.394 RESID 200 (S): HA 4.170 4.170 4.125 0.045 RESID 200 (S): C 176.444 176.444 176.534 -0.090 RESID 200 (S): CA 61.444 61.444 59.955 1.490 RESID 200 (S): CB 62.952 62.952 62.727 0.225 RESID 200 (S): H 8.501 8.501 7.960 0.541 RESID 201 (E): N 122.331 122.331 122.340 -0.009 RESID 201 (E): HA 4.174 4.174 4.023 0.151 RESID 201 (E): C 178.089 178.089 178.874 -0.785 RESID 201 (E): CA 58.783 58.783 59.712 -0.929 RESID 201 (E): CB 28.655 28.655 29.358 -0.703 RESID 201 (E): H 8.724 8.724 7.624 1.100 RESID 202 (I): N 119.106 119.106 118.700 0.406 RESID 202 (I): HA 3.789 3.789 3.807 -0.018 RESID 202 (I): C 177.324 177.324 178.021 -0.697 RESID 202 (I): CA 64.184 64.184 63.273 0.911 RESID 202 (I): CB 37.524 37.524 36.438 1.085 RESID 202 (I): H 7.975 7.975 7.815 0.160 RESID 203 (I): N 119.885 119.885 121.037 -1.152 RESID 203 (I): HA 3.836 3.836 3.548 0.288 RESID 203 (I): C 178.007 178.007 178.528 -0.521 RESID 203 (I): CA 63.751 63.751 64.746 -0.995 RESID 203 (I): CB 37.353 37.353 36.480 0.873 RESID 203 (I): H 7.705 7.705 7.284 0.421 RESID 204 (K): N 119.918 119.918 119.666 0.252 RESID 204 (K): HA 4.160 4.160 3.981 0.179 RESID 204 (K): C 179.452 179.452 179.734 -0.282 RESID 204 (K): CA 59.072 59.072 59.455 -0.383 RESID 204 (K): CB 32.297 32.297 32.056 0.241 RESID 204 (K): H 7.602 7.602 8.061 -0.459 RESID 205 (L): N 120.968 120.968 120.974 -0.006 RESID 205 (L): HA 4.143 4.143 3.955 0.188 RESID 205 (L): C 178.426 178.426 179.063 -0.637 RESID 205 (L): CA 57.684 57.684 58.285 -0.601 RESID 205 (L): CB 41.765 41.765 41.672 0.093 RESID 205 (L): H 8.002 8.002 8.027 -0.025 RESID 206 (E): N 118.707 118.707 118.933 -0.226 RESID 206 (E): HA 3.822 3.822 3.860 -0.038 RESID 206 (E): C 178.165 178.165 179.375 -1.210 RESID 206 (E): CA 60.003 60.003 59.658 0.345 RESID 206 (E): CB 28.634 28.634 28.973 -0.339 RESID 206 (E): H 8.499 8.499 8.653 -0.154 RESID 207 (N): N 116.838 116.838 117.996 -1.158 RESID 207 (N): HA 4.505 4.505 4.462 0.043 RESID 207 (N): C 177.590 177.590 178.040 -0.450 RESID 207 (N): CA 55.969 55.969 55.862 0.107 RESID 207 (N): CB 38.386 38.386 37.929 0.457 RESID 207 (N): H 8.361 8.361 8.691 -0.330 RESID 208 (S): N 116.901 116.901 116.023 0.878 RESID 208 (S): HA 4.383 4.383 4.266 0.117 RESID 208 (S): C 175.599 175.599 176.444 -0.845 RESID 208 (S): CA 62.212 62.212 61.304 0.908 RESID 208 (S): CB 63.469 63.469 62.916 0.553 RESID 208 (S): H 8.095 8.095 7.919 0.176 RESID 209 (I): N 120.945 120.945 122.587 -1.642 RESID 209 (I): HA 3.782 3.782 3.747 0.035 RESID 209 (I): C 177.524 177.524 178.090 -0.566 RESID 209 (I): CA 64.398 64.398 65.157 -0.759 RESID 209 (I): CB 37.161 37.161 37.858 -0.697 RESID 209 (I): H 8.060 8.060 7.958 0.102 RESID 210 (R): N 120.846 120.846 117.762 3.084 RESID 210 (R): HA 3.996 3.996 4.170 -0.174 RESID 210 (R): C 178.482 178.482 178.991 -0.509 RESID 210 (R): CA 59.779 59.779 59.071 0.708 RESID 210 (R): CB 29.646 29.646 29.855 -0.209 RESID 210 (R): H 8.074 8.074 8.124 -0.050 RESID 211 (E): N 118.024 118.024 120.781 -2.757 RESID 211 (E): HA 4.189 4.189 4.260 -0.071 RESID 211 (E): C 179.010 179.010 178.731 0.279 RESID 211 (E): CA 58.833 58.833 59.075 -0.242 RESID 211 (E): CB 28.961 28.961 29.858 -0.897 RESID 211 (E): H 8.035 8.035 8.028 0.007 RESID 212 (L): N 119.851 119.851 119.987 -0.136 RESID 212 (L): HA 4.195 4.195 4.074 0.121 RESID 212 (L): C 177.894 177.894 179.315 -1.421 RESID 212 (L): CA 57.187 57.187 58.123 -0.936 RESID 212 (L): CB 41.907 41.907 41.352 0.555 RESID 212 (L): H 8.082 8.082 8.472 -0.390 RESID 213 (H): N 117.539 117.539 118.123 -0.584 RESID 213 (H): HA 4.072 4.072 4.129 -0.057 RESID 213 (H): C 176.235 176.235 177.514 -1.279 RESID 213 (H): CA 60.076 60.076 59.261 0.815 RESID 213 (H): CB 28.658 28.658 29.508 -0.849 RESID 213 (H): H 8.393 8.393 8.016 0.377 RESID 214 (D): N 119.438 119.438 118.784 0.654 RESID 214 (D): HA 4.318 4.318 4.145 0.173 RESID 214 (D): C 177.999 177.999 178.979 -0.980 RESID 214 (D): CA 57.348 57.348 56.461 0.887 RESID 214 (D): CB 39.758 39.758 40.983 -1.225 RESID 214 (D): H 8.506 8.506 7.498 1.008 RESID 215 (M): N 119.774 119.774 119.322 0.452 RESID 215 (M): HA 4.229 4.229 4.025 0.204 RESID 215 (M): C 178.255 178.255 178.591 -0.336 RESID 215 (M): CA 58.675 58.675 58.474 0.201 RESID 215 (M): CB 32.770 32.770 31.796 0.974 RESID 215 (M): H 8.097 8.097 8.489 -0.392 RESID 216 (F): N 118.344 118.344 120.786 -2.442 RESID 216 (F): HA 4.246 4.246 4.050 0.196 RESID 216 (F): C 177.330 177.330 177.771 -0.441 RESID 216 (F): CA 61.052 61.052 62.111 -1.058 RESID 216 (F): CB 38.761 38.761 38.845 -0.084 RESID 216 (F): H 8.257 8.257 8.433 -0.176 RESID 217 (M): N 117.467 117.467 114.832 2.635 RESID 217 (M): HA 4.229 4.229 4.165 0.064 RESID 217 (M): C 178.469 178.469 177.439 1.030 RESID 217 (M): CA 57.564 57.564 58.408 -0.845 RESID 217 (M): CB 30.952 30.952 32.308 -1.356 RESID 217 (M): H 8.094 8.094 8.369 -0.275 RESID 218 (D): N 119.458 119.458 121.037 -1.579 RESID 218 (D): HA 4.508 4.508 4.442 0.066 RESID 218 (D): C 178.501 178.501 179.025 -0.524 RESID 218 (D): CA 56.393 56.393 57.030 -0.637 RESID 218 (D): CB 40.027 40.027 41.254 -1.227 RESID 218 (D): H 8.007 8.007 7.707 0.300 RESID 219 (M): N 119.113 119.113 118.367 0.746 RESID 219 (M): HA 4.185 4.185 4.032 0.153 RESID 219 (M): C 177.469 177.469 177.923 -0.454 RESID 219 (M): CA 57.982 57.982 57.997 -0.015 RESID 219 (M): CB 32.437 32.437 31.745 0.692 RESID 219 (M): H 8.013 8.013 8.514 -0.501 RESID 220 (A): N 121.361 121.361 122.204 -0.843 RESID 220 (A): HA 3.911 3.911 3.956 -0.045 RESID 220 (A): C 179.099 179.099 179.607 -0.508 RESID 220 (A): CA 55.165 55.165 54.824 0.341 RESID 220 (A): CB 18.042 18.042 18.047 -0.005 RESID 220 (A): H 8.349 8.349 7.608 0.741 RESID 221 (M): N 114.957 114.957 118.057 -3.100 RESID 221 (M): HA 4.245 4.245 4.154 0.091 RESID 221 (M): C 178.381 178.381 178.355 0.026 RESID 221 (M): CA 57.652 57.652 58.446 -0.794 RESID 221 (M): CB 32.256 32.256 32.042 0.214 RESID 221 (M): H 7.872 7.872 8.172 -0.300 RESID 222 (L): N 120.635 120.635 118.672 1.963 RESID 222 (L): HA 4.198 4.198 4.051 0.147 RESID 222 (L): C 178.808 178.808 179.289 -0.481 RESID 222 (L): CA 57.339 57.339 57.580 -0.241 RESID 222 (L): CB 42.080 42.080 41.227 0.853 RESID 222 (L): H 7.777 7.777 7.826 -0.049 RESID 223 (V): N 116.988 116.988 118.050 -1.062 RESID 223 (V): HA 3.782 3.782 3.546 0.236 RESID 223 (V): C 177.088 177.088 178.261 -1.173 RESID 223 (V): CA 64.764 64.764 66.629 -1.865 RESID 223 (V): CB 31.934 31.934 31.145 0.789 RESID 223 (V): H 7.858 7.858 7.978 -0.120 RESID 224 (E): N 118.582 118.582 118.791 -0.209 RESID 224 (E): HA 4.133 4.133 4.164 -0.031 RESID 224 (E): C 177.274 177.274 178.467 -1.193 RESID 224 (E): CA 57.739 57.739 59.003 -1.264 RESID 224 (E): CB 28.961 28.961 29.827 -0.866 RESID 224 (E): H 8.081 8.081 7.581 0.500 RESID 225 (S): N 113.004 113.004 114.478 -1.474 RESID 225 (S): HA 4.498 4.498 4.312 0.186 RESID 225 (S): C 174.990 174.990 176.170 -1.180 RESID 225 (S): CA 59.224 59.224 60.837 -1.613 RESID 225 (S): CB 63.845 63.845 63.669 0.176 RESID 225 (S): H 7.871 7.871 7.866 0.005 RESID 226 (Q): N 121.028 121.028 120.540 0.488 RESID 226 (Q): HA 4.487 4.487 4.360 0.127 RESID 226 (Q): C 176.567 176.567 177.549 -0.982 RESID 226 (Q): CA 55.489 55.489 55.325 0.164 RESID 226 (Q): CB 28.198 28.198 27.277 0.921 RESID 226 (Q): H 8.023 8.023 8.086 -0.063 RESID 227 (G): N 108.578 108.578 109.388 -0.810 RESID 227 (G): C 175.181 175.181 175.604 -0.423 RESID 227 (G): CA 47.163 47.163 46.551 0.612 RESID 227 (G): H 8.227 8.227 8.657 -0.430 RESID 228 (E): N 120.335 120.335 120.542 -0.207 RESID 228 (E): HA 4.240 4.240 4.045 0.195 RESID 228 (E): C 178.110 178.110 178.632 -0.522 RESID 228 (E): CA 58.371 58.371 58.657 -0.286 RESID 228 (E): CB 29.022 29.022 29.399 -0.377 RESID 228 (E): H 8.439 8.439 7.736 0.703 RESID 229 (M): N 118.999 118.999 118.615 0.384 RESID 229 (M): HA 4.264 4.264 4.356 -0.092 RESID 229 (M): C 177.966 177.966 178.767 -0.801 RESID 229 (M): CA 57.836 57.836 56.903 0.933 RESID 229 (M): CB 32.542 32.542 32.805 -0.263 RESID 229 (M): H 8.063 8.063 7.414 0.649 RESID 230 (I): N 118.926 118.926 120.972 -2.046 RESID 230 (I): HA 3.724 3.724 3.623 0.101 RESID 230 (I): C 177.199 177.199 178.009 -0.810 RESID 230 (I): CA 64.318 64.318 64.890 -0.572 RESID 230 (I): CB 36.634 36.634 37.791 -1.157 RESID 230 (I): H 8.094 8.094 8.671 -0.577 RESID 231 (D): N 120.142 120.142 121.185 -1.043 RESID 231 (D): HA 4.402 4.402 4.342 0.060 RESID 231 (D): C 178.376 178.376 178.655 -0.279 RESID 231 (D): CA 57.251 57.251 57.733 -0.483 RESID 231 (D): CB 40.576 40.576 40.302 0.274 RESID 231 (D): H 8.017 8.017 8.155 -0.138 RESID 232 (R): N 118.772 118.772 119.698 -0.926 RESID 232 (R): HA 4.182 4.182 4.102 0.080 RESID 232 (R): C 179.319 179.319 178.775 0.544 RESID 232 (R): CA 58.325 58.325 58.260 0.065 RESID 232 (R): CB 29.957 29.957 29.663 0.294 RESID 232 (R): H 7.867 7.867 7.902 -0.035 RESID 233 (I): N 121.049 121.049 119.820 1.229 RESID 233 (I): HA 3.782 3.782 3.738 0.044 RESID 233 (I): C 177.345 177.345 176.947 0.398 RESID 233 (I): CA 65.316 65.316 64.057 1.259 RESID 233 (I): CB 36.915 36.915 37.881 -0.966 RESID 233 (I): H 8.350 8.350 7.693 0.657 RESID 234 (E): N 119.447 119.447 119.423 0.024 RESID 234 (E): HA 3.838 3.838 3.932 -0.094 RESID 234 (E): C 177.650 177.650 178.948 -1.298 RESID 234 (E): CA 59.954 59.954 59.656 0.298 RESID 234 (E): CB 28.443 28.443 29.570 -1.127 RESID 234 (E): H 8.631 8.631 8.423 0.208 RESID 235 (Y): N 118.498 118.498 118.158 0.340 RESID 235 (Y): HA 4.268 4.268 4.178 0.090 RESID 235 (Y): C 177.696 177.696 177.548 0.148 RESID 235 (Y): CA 60.773 60.773 61.055 -0.282 RESID 235 (Y): CB 38.560 38.560 37.745 0.815 RESID 235 (Y): H 8.256 8.256 8.099 0.157 RESID 236 (N): N 117.951 117.951 117.046 0.905 RESID 236 (N): HA 4.470 4.470 3.994 0.476 RESID 236 (N): C 177.240 177.240 176.788 0.452 RESID 236 (N): CA 56.520 56.520 55.401 1.119 RESID 236 (N): CB 39.307 39.307 38.104 1.203 RESID 236 (N): H 8.006 8.006 7.443 0.563 RESID 237 (V): N 120.125 120.125 119.684 0.441 RESID 237 (V): HA 3.644 3.644 3.567 0.077 RESID 237 (V): C 177.249 177.249 177.587 -0.338 RESID 237 (V): CA 66.947 66.947 66.744 0.203 RESID 237 (V): CB 31.552 31.552 31.327 0.225 RESID 237 (V): H 8.610 8.610 8.454 0.156 RESID 238 (E): N 118.970 118.970 119.179 -0.209 RESID 238 (E): HA 3.847 3.847 3.904 -0.057 RESID 238 (E): C 178.608 178.608 179.333 -0.725 RESID 238 (E): CA 59.901 59.901 60.041 -0.140 RESID 238 (E): CB 28.611 28.611 29.608 -0.997 RESID 238 (E): H 8.418 8.418 7.944 0.474 RESID 239 (H): N 115.486 115.486 117.769 -2.283 RESID 239 (H): HA 4.426 4.426 4.362 0.064 RESID 239 (H): C 176.835 176.835 177.545 -0.710 RESID 239 (H): CA 58.269 58.269 58.063 0.206 RESID 239 (H): CB 28.448 28.448 28.945 -0.497 RESID 239 (H): H 7.990 7.990 7.779 0.211 RESID 240 (A): N 123.105 123.105 120.941 2.164 RESID 240 (A): HA 4.162 4.162 4.149 0.013 RESID 240 (A): C 178.613 178.613 180.229 -1.616 RESID 240 (A): CA 55.386 55.386 54.848 0.538 RESID 240 (A): CB 18.592 18.592 18.029 0.563 RESID 240 (A): H 8.147 8.147 7.754 0.393 RESID 241 (V): N 117.142 117.142 118.302 -1.160 RESID 241 (V): HA 3.505 3.505 3.812 -0.307 RESID 241 (V): C 177.530 177.530 177.840 -0.310 RESID 241 (V): CA 66.823 66.823 66.624 0.199 RESID 241 (V): CB 31.286 31.286 31.787 -0.501 RESID 241 (V): H 8.273 8.273 8.266 0.007 RESID 242 (D): N 118.787 118.787 120.294 -1.507 RESID 242 (D): HA 4.334 4.334 4.451 -0.117 RESID 242 (D): C 178.056 178.056 178.558 -0.502 RESID 242 (D): CA 57.492 57.492 58.070 -0.578 RESID 242 (D): CB 40.844 40.844 40.855 -0.010 RESID 242 (D): H 7.979 7.979 8.355 -0.376 RESID 243 (Y): N 118.780 118.780 120.286 -1.506 RESID 243 (Y): HA 4.053 4.053 4.222 -0.169 RESID 243 (Y): C 178.107 178.107 177.711 0.396 RESID 243 (Y): CA 61.771 61.771 62.075 -0.304 RESID 243 (Y): CB 38.716 38.716 39.025 -0.309 RESID 243 (Y): H 7.899 7.899 8.286 -0.387 RESID 244 (V): N 118.576 118.576 117.637 0.939 RESID 244 (V): HA 3.515 3.515 3.573 -0.058 RESID 244 (V): C 177.290 177.290 177.745 -0.455 RESID 244 (V): CA 66.748 66.748 65.543 1.206 RESID 244 (V): CB 31.458 31.458 30.837 0.621 RESID 244 (V): H 8.168 8.168 7.795 0.373 RESID 245 (E): N 118.259 118.259 120.413 -2.154 RESID 245 (E): HA 3.859 3.859 3.937 -0.078 RESID 245 (E): C 178.882 178.882 178.759 0.123 RESID 245 (E): CA 59.836 59.836 59.823 0.013 RESID 245 (E): CB 28.159 28.159 29.453 -1.294 RESID 245 (E): H 8.660 8.660 7.906 0.754 RESID 246 (R): N 118.067 118.067 117.532 0.535 RESID 246 (R): HA 4.025 4.025 4.208 -0.183 RESID 246 (R): C 177.943 177.943 178.100 -0.157 RESID 246 (R): CA 58.811 58.811 58.306 0.505 RESID 246 (R): CB 30.026 30.026 30.098 -0.072 RESID 246 (R): H 7.939 7.939 8.232 -0.293 RESID 247 (A): N 121.118 121.118 121.304 -0.186 RESID 247 (A): HA 4.130 4.130 4.435 -0.305 RESID 247 (A): C 179.284 179.284 179.014 0.270 RESID 247 (A): CA 54.422 54.422 53.759 0.663 RESID 247 (A): CB 18.630 18.630 18.965 -0.336 RESID 247 (A): H 7.864 7.864 7.647 0.217 RESID 248 (V): HA 4.133 4.133 3.985 0.148 RESID 248 (V): C 176.226 176.226 177.331 -1.105 RESID 248 (V): CA 62.809 62.809 64.847 -2.038 RESID 248 (V): CB 32.530 32.530 31.962 0.568 RESID 248 (V): H 7.795 7.795 8.282 -0.487 RESID 249 (S): N 115.834 115.834 114.587 1.247 RESID 249 (S): HA 4.388 4.388 4.155 0.233 RESID 249 (S): C 174.487 174.487 175.169 -0.682 RESID 249 (S): CA 59.228 59.228 61.024 -1.796 RESID 249 (S): CB 63.749 63.749 62.799 0.950 RESID 249 (S): H 7.763 7.763 7.627 0.136 RESID 250 (D): N 121.506 121.506 120.489 1.017 RESID 250 (D): HA 4.386 4.386 4.529 -0.143 RESID 250 (D): C 177.084 177.084 177.642 -0.558 RESID 250 (D): CA 54.533 54.533 56.855 -2.322 RESID 250 (D): CB 41.098 41.098 41.039 0.059 RESID 250 (D): H 8.323 8.323 8.161 0.162 RESID 251 (T): N 114.645 114.645 112.732 1.913 RESID 251 (T): HA 4.194 4.194 4.133 0.061 RESID 251 (T): C 175.317 175.317 176.246 -0.929 RESID 251 (T): CA 63.430 63.430 64.521 -1.091 RESID 251 (T): CB 69.285 69.285 68.937 0.348 RESID 251 (T): H 8.037 8.037 7.709 0.328 RESID 252 (K): N 121.703 121.703 120.374 1.329 RESID 252 (K): HA 4.192 4.192 4.194 -0.002 RESID 252 (K): C 177.074 177.074 177.037 0.037 RESID 252 (K): CA 57.401 57.401 57.215 0.186 RESID 252 (K): CB 32.143 32.143 32.956 -0.812 RESID 252 (K): H 8.234 8.234 7.611 0.623 RESID 253 (K): N 119.499 119.499 114.605 4.894 RESID 253 (K): HA 4.213 4.213 3.945 0.268 RESID 253 (K): C 176.337 176.337 175.050 1.287 RESID 253 (K): CA 57.015 57.015 57.253 -0.238 RESID 253 (K): CB 32.840 32.840 31.428 1.412 RESID 253 (K): H 7.880 7.880 7.756 0.124 RESID 254 (A): N 123.231 123.231 121.088 2.143 RESID 254 (A): HA 4.285 4.285 4.317 -0.032 RESID 254 (A): C 177.856 177.856 178.273 -0.417 RESID 254 (A): CA 52.979 52.979 52.665 0.314 RESID 254 (A): CB 19.004 19.004 19.532 -0.528 RESID 254 (A): H 8.020 8.020 7.852 0.168 RESID 255 (V): N 117.933 117.933 122.588 -4.655 RESID 255 (V): HA 4.008 4.008 3.965 0.043 RESID 255 (V): C 176.379 176.379 176.622 -0.243 RESID 255 (V): CA 62.951 62.951 63.096 -0.145 RESID 255 (V): CB 32.572 32.572 31.890 0.682 RESID 255 (V): H 7.882 7.882 8.410 -0.528 RESID 256 (K): N 122.825 122.825 121.719 1.106 RESID 256 (K): HA 4.188 4.188 4.394 -0.206 RESID 256 (K): C 176.537 176.537 175.874 0.663 RESID 256 (K): CA 57.037 57.037 55.998 1.040 RESID 256 (K): CB 32.665 32.665 32.842 -0.177 RESID 256 (K): H 8.109 8.109 7.551 0.558 RESID 257 (Y): N 119.393 119.393 123.594 -4.201 RESID 257 (Y): HA 4.529 4.529 4.596 -0.067 RESID 257 (Y): C 175.850 175.850 175.388 0.462 RESID 257 (Y): CA 58.124 58.124 57.446 0.679 RESID 257 (Y): CB 38.603 38.603 38.964 -0.361 RESID 257 (Y): H 7.921 7.921 8.713 -0.792 RESID 258 (Q): N 120.883 120.883 123.618 -2.735 RESID 258 (Q): HA 4.276 4.276 3.980 0.296 RESID 258 (Q): C 176.209 176.209 175.456 0.753 RESID 258 (Q): CA 56.411 56.411 54.328 2.083 RESID 258 (Q): CB 29.223 29.223 29.170 0.053 RESID 258 (Q): H 8.122 8.122 8.263 -0.141 RESID 259 (S): N 116.610 116.610 117.777 -1.167 RESID 259 (S): HA 4.401 4.401 4.027 0.374 RESID 259 (S): C 175.485 175.485 176.014 -0.529 RESID 259 (S): CA 58.908 58.908 61.526 -2.618 RESID 259 (S): CB 63.212 63.212 63.415 -0.203 RESID 259 (S): H 8.243 8.243 8.506 -0.263 RESID 260 (K): N 123.792 123.792 119.461 4.331 RESID 260 (K): HA 4.155 4.155 3.916 0.239 RESID 260 (K): C 177.812 177.812 178.518 -0.706 RESID 260 (K): CA 58.295 58.295 59.366 -1.071 RESID 260 (K): CB 31.823 31.823 32.029 -0.206 RESID 260 (K): H 8.459 8.459 8.095 0.364 RESID 261 (A): N 122.222 122.222 121.264 0.958 RESID 261 (A): HA 4.190 4.190 4.055 0.135 RESID 261 (A): C 179.093 179.093 179.591 -0.498 RESID 261 (A): CA 54.348 54.348 54.822 -0.474 RESID 261 (A): CB 18.713 18.713 18.131 0.582 RESID 261 (A): H 8.127 8.127 7.913 0.214 RESID 262 (R): N 119.361 119.361 116.434 2.927 RESID 262 (R): HA 4.044 4.044 3.944 0.100 RESID 262 (R): C 177.637 177.637 178.913 -1.276 RESID 262 (R): CA 58.982 58.982 59.154 -0.172 RESID 262 (R): CB 29.255 29.255 29.746 -0.491 RESID 262 (R): H 7.981 7.981 7.744 0.237 RESID 263 (R): N 118.635 118.635 118.160 0.475 RESID 263 (R): HA 3.881 3.881 4.151 -0.270 RESID 263 (R): C 177.705 177.705 178.089 -0.384 RESID 263 (R): CA 59.421 59.421 58.908 0.513 RESID 263 (R): CB 29.195 29.195 30.034 -0.839 RESID 263 (R): H 8.134 8.134 7.527 0.607 RESID 264 (K): N 118.667 118.667 119.928 -1.261 RESID 264 (K): HA 3.953 3.953 4.135 -0.182 RESID 264 (K): C 177.731 177.731 178.877 -1.146 RESID 264 (K): CA 59.864 59.864 58.660 1.204 RESID 264 (K): CB 32.175 32.175 32.323 -0.148 RESID 264 (K): H 7.935 7.935 7.922 0.013 RESID 265 (K): N 117.648 117.648 119.571 -1.923 RESID 265 (K): HA 3.873 3.873 3.987 -0.114 RESID 265 (K): C 178.066 178.066 178.553 -0.487 RESID 265 (K): CA 60.158 60.158 59.406 0.752 RESID 265 (K): CB 32.371 32.371 32.040 0.331 RESID 265 (K): H 7.796 7.796 8.417 -0.621 RESID 266 (I): N 117.163 117.163 117.105 0.058 RESID 266 (I): HA 3.583 3.583 3.678 -0.095 RESID 266 (I): C 177.318 177.318 177.373 -0.055 RESID 266 (I): CA 65.301 65.301 64.823 0.478 RESID 266 (I): CB 36.677 36.677 37.693 -1.016 RESID 266 (I): H 8.130 8.130 7.426 0.704 RESID 267 (M): N 118.117 118.117 116.161 1.956 RESID 267 (M): HA 4.017 4.017 4.189 -0.172 RESID 267 (M): C 178.209 178.209 177.379 0.830 RESID 267 (M): CA 59.376 59.376 58.091 1.285 RESID 267 (M): CB 31.688 31.688 32.711 -1.023 RESID 267 (M): H 8.254 8.254 7.647 0.607 RESID 268 (I): N 119.181 119.181 117.803 1.378 RESID 268 (I): HA 3.564 3.564 3.903 -0.339 RESID 268 (I): C 177.990 177.990 177.886 0.104 RESID 268 (I): CA 66.043 66.043 63.813 2.230 RESID 268 (I): CB 37.361 37.361 38.942 -1.581 RESID 268 (I): H 8.283 8.283 7.666 0.617 RESID 269 (I): N 120.276 120.276 120.417 -0.141 RESID 269 (I): HA 3.547 3.547 3.757 -0.210 RESID 269 (I): C 177.703 177.703 177.804 -0.101 RESID 269 (I): CA 66.263 66.263 65.857 0.406 RESID 269 (I): CB 37.391 37.391 38.010 -0.619 RESID 269 (I): H 8.194 8.194 8.637 -0.443 RESID 270 (I): N 118.447 118.447 119.733 -1.286 RESID 270 (I): HA 3.518 3.518 3.665 -0.147 RESID 270 (I): C 177.667 177.667 178.408 -0.741 RESID 270 (I): CA 66.082 66.082 64.691 1.391 RESID 270 (I): CB 37.342 37.342 36.514 0.828 RESID 270 (I): H 8.563 8.563 7.780 0.783 RESID 271 (C): N 116.817 116.817 118.599 -1.782 RESID 271 (C): HA 3.974 3.974 4.182 -0.208 RESID 271 (C): C 176.414 176.414 176.853 -0.439 RESID 271 (C): CA 64.957 64.957 63.335 1.622 RESID 271 (C): CB 26.969 26.969 27.854 -0.885 RESID 271 (C): H 8.247 8.247 7.961 0.286 RESID 272 (C): N 116.793 116.793 120.959 -4.166 RESID 272 (C): HA 3.992 3.992 4.040 -0.048 RESID 272 (C): C 176.377 176.377 177.049 -0.672 RESID 272 (C): CA 64.853 64.853 63.153 1.700 RESID 272 (C): CB 26.896 26.896 26.453 0.443 RESID 272 (C): H 8.268 8.268 7.879 0.389 RESID 273 (V): N 119.529 119.529 120.669 -1.140 RESID 273 (V): HA 3.508 3.508 3.699 -0.191 RESID 273 (V): C 177.196 177.196 178.174 -0.978 RESID 273 (V): CA 66.849 66.849 66.549 0.300 RESID 273 (V): CB 31.230 31.230 31.531 -0.301 RESID 273 (V): H 8.281 8.281 8.080 0.201 RESID 274 (I): N 118.463 118.463 119.875 -1.412 RESID 274 (I): HA 3.539 3.539 3.680 -0.141 RESID 274 (I): C 177.642 177.642 177.892 -0.250 RESID 274 (I): CA 65.645 65.645 64.945 0.700 RESID 274 (I): CB 36.918 36.918 37.869 -0.951 RESID 274 (I): H 8.187 8.187 7.741 0.446 RESID 275 (L): N 118.477 118.477 120.206 -1.729 RESID 275 (L): HA 3.965 3.965 3.925 0.040 RESID 275 (L): C 178.758 178.758 178.843 -0.085 RESID 275 (L): CA 58.358 58.358 58.252 0.106 RESID 275 (L): CB 41.568 41.568 40.690 0.879 RESID 275 (L): H 8.348 8.348 8.757 -0.409 RESID 276 (G): N 106.439 106.439 105.131 1.308 RESID 276 (G): C 174.680 174.680 176.477 -1.797 RESID 276 (G): CA 47.573 47.573 46.736 0.837 RESID 276 (G): H 8.625 8.625 7.731 0.894 RESID 277 (I): N 121.388 121.388 122.232 -0.844 RESID 277 (I): HA 3.635 3.635 3.899 -0.264 RESID 277 (I): C 178.896 178.896 177.597 1.299 RESID 277 (I): CA 65.852 65.852 63.847 2.005 RESID 277 (I): CB 37.514 37.514 38.162 -0.648 RESID 277 (I): H 8.432 8.432 8.042 0.390 RESID 278 (I): N 122.150 122.150 120.946 1.204 RESID 278 (I): HA 3.583 3.583 3.604 -0.021 RESID 278 (I): C 179.111 179.111 178.102 1.009 RESID 278 (I): CA 66.047 66.047 64.909 1.138 RESID 278 (I): CB 37.667 37.667 36.771 0.896 RESID 278 (I): H 8.409 8.409 8.282 0.127 RESID 279 (I): N 121.749 121.749 120.070 1.679 RESID 279 (I): HA 3.571 3.571 3.621 -0.050 RESID 279 (I): C 177.834 177.834 176.977 0.857 RESID 279 (I): CA 66.021 66.021 64.927 1.094 RESID 279 (I): CB 37.514 37.514 37.861 -0.347 RESID 279 (I): H 8.880 8.880 7.453 1.427 RESID 280 (A): N 121.381 121.381 119.800 1.581 RESID 280 (A): HA 3.922 3.922 3.995 -0.073 RESID 280 (A): C 179.122 179.122 179.363 -0.241 RESID 280 (A): CA 55.524 55.524 54.680 0.844 RESID 280 (A): CB 18.533 18.533 17.935 0.598 RESID 280 (A): H 8.828 8.828 7.880 0.948 RESID 281 (S): N 110.877 110.877 113.925 -3.048 RESID 281 (S): HA 4.189 4.189 4.286 -0.097 RESID 281 (S): C 175.311 175.311 177.553 -2.242 RESID 281 (S): CA 61.913 61.913 61.584 0.329 RESID 281 (S): CB 63.680 63.680 63.198 0.482 RESID 281 (S): H 8.223 8.223 8.114 0.109 RESID 282 (T): N 114.883 114.883 119.184 -4.301 RESID 282 (T): HA 4.222 4.222 4.024 0.198 RESID 282 (T): C 176.463 176.463 176.273 0.190 RESID 282 (T): CA 64.916 64.916 66.595 -1.679 RESID 282 (T): CB 69.227 69.227 68.589 0.638 RESID 282 (T): H 7.854 7.854 7.843 0.011 RESID 283 (I): N 119.990 119.990 116.964 3.026 RESID 283 (I): HA 4.060 4.060 4.154 -0.094 RESID 283 (I): C 176.934 176.934 177.883 -0.949 RESID 283 (I): CA 63.229 63.229 62.199 1.030 RESID 283 (I): CB 37.993 37.993 37.655 0.338 RESID 283 (I): H 8.222 8.222 7.586 0.636 RESID 284 (G): N 106.405 106.405 108.592 -2.187 RESID 284 (G): C 174.100 174.100 175.616 -1.516 RESID 284 (G): CA 46.073 46.073 45.469 0.604 RESID 284 (G): H 8.116 8.116 8.286 -0.170 RESID 285 (G): N 106.212 106.212 107.685 -1.473 RESID 285 (G): C 175.550 175.550 175.220 0.330 RESID 285 (G): CA 46.052 46.052 45.037 1.015 RESID 285 (G): H 7.845 7.845 7.857 -0.012 RESID 286 (I): N 117.370 117.370 119.838 -2.468 RESID 286 (I): HA 3.849 3.849 3.833 0.016 RESID 286 (I): C 175.376 175.376 177.171 -1.795 RESID 286 (I): CA 63.071 63.071 64.155 -1.084 RESID 286 (I): CB 38.006 38.006 38.242 -0.236 RESID 286 (I): H 7.720 7.720 7.737 -0.017 RESID 287 (F): N 117.041 117.041 119.236 -2.195 RESID 287 (F): HA 4.708 4.708 4.427 0.281 RESID 287 (F): C 175.096 175.096 177.311 -2.215 RESID 287 (F): CA 57.297 57.297 59.310 -2.013 RESID 287 (F): CB 39.358 39.358 38.902 0.456 RESID 287 (F): H 8.079 8.079 8.269 -0.190 N HA C CA CB H RESID 182 (H): ----- -0.239 1.574 -0.428 -1.043 ----- RESID 183 (M): -4.912 0.203 0.755 -0.338 -1.823 0.057 RESID 184 (D): 1.648 0.329 1.053 -0.765 0.372 -0.385 RESID 185 (S): 2.786 0.195 -0.083 0.368 0.753 -0.052 RESID 186 (S): -1.524 0.108 0.509 -0.913 0.671 -0.450 RESID 187 (I): 2.070 -0.011 -1.025 -0.449 -0.582 0.919 RESID 188 (S): 0.751 0.119 -1.395 -1.686 0.072 0.324 RESID 189 (K): -0.783 0.213 -0.520 -1.399 0.136 0.396 RESID 190 (Q): 3.618 0.005 -0.578 -0.401 0.692 -0.374 RESID 191 (A): -0.625 -0.112 -0.766 -0.142 0.087 0.886 RESID 192 (L): -1.086 -0.033 -0.589 0.778 1.333 -0.707 RESID 193 (S): -1.575 0.203 -0.604 -1.450 0.778 -0.109 RESID 194 (E): 0.600 0.156 -0.948 -1.138 -0.260 0.266 RESID 195 (I): -1.458 0.102 -0.727 -1.493 -0.187 0.589 RESID 196 (E): 0.919 0.082 -0.802 -0.366 -0.117 -0.470 RESID 197 (T): -3.433 0.161 -0.360 -2.745 0.493 0.001 RESID 198 (R): 0.269 0.477 -1.824 -2.597 -0.118 0.367 RESID 199 (H): 1.313 -0.045 -0.942 -0.474 -1.281 0.088 RESID 200 (S): 0.394 0.045 -0.090 1.490 0.225 0.541 RESID 201 (E): -0.009 0.151 -0.785 -0.929 -0.703 1.100 RESID 202 (I): 0.406 -0.018 -0.697 0.911 1.085 0.160 RESID 203 (I): -1.152 0.288 -0.521 -0.995 0.873 0.421 RESID 204 (K): 0.252 0.179 -0.282 -0.383 0.241 -0.459 RESID 205 (L): -0.006 0.188 -0.637 -0.601 0.093 -0.025 RESID 206 (E): -0.226 -0.038 -1.210 0.345 -0.339 -0.154 RESID 207 (N): -1.158 0.043 -0.450 0.107 0.457 -0.330 RESID 208 (S): 0.878 0.117 -0.845 0.908 0.553 0.176 RESID 209 (I): -1.642 0.035 -0.566 -0.759 -0.697 0.102 RESID 210 (R): 3.084 -0.174 -0.509 0.708 -0.209 -0.050 RESID 211 (E): -2.757 -0.071 0.279 -0.242 -0.897 0.007 RESID 212 (L): -0.136 0.121 -1.421 -0.936 0.555 -0.390 RESID 213 (H): -0.584 -0.057 -1.279 0.815 -0.849 0.377 RESID 214 (D): 0.654 0.173 -0.980 0.887 -1.225 1.008 RESID 215 (M): 0.452 0.204 -0.336 0.201 0.974 -0.392 RESID 216 (F): -2.442 0.196 -0.441 -1.058 -0.084 -0.176 RESID 217 (M): 2.635 0.064 1.030 -0.845 -1.356 -0.275 RESID 218 (D): -1.579 0.066 -0.524 -0.637 -1.227 0.300 RESID 219 (M): 0.746 0.153 -0.454 -0.015 0.692 -0.501 RESID 220 (A): -0.843 -0.045 -0.508 0.341 -0.005 0.741 RESID 221 (M): -3.100 0.091 0.026 -0.794 0.214 -0.300 RESID 222 (L): 1.963 0.147 -0.481 -0.241 0.853 -0.049 RESID 223 (V): -1.062 0.236 -1.173 -1.865 0.789 -0.120 RESID 224 (E): -0.209 -0.031 -1.193 -1.264 -0.866 0.500 RESID 225 (S): -1.474 0.186 -1.180 -1.613 0.176 0.005 RESID 226 (Q): 0.488 0.127 -0.982 0.164 0.921 -0.063 RESID 227 (G): -0.810 ----- -0.423 0.612 ----- -0.430 RESID 228 (E): -0.207 0.195 -0.522 -0.286 -0.377 0.703 RESID 229 (M): 0.384 -0.092 -0.801 0.933 -0.263 0.649 RESID 230 (I): -2.046 0.101 -0.810 -0.572 -1.157 -0.577 RESID 231 (D): -1.043 0.060 -0.279 -0.483 0.274 -0.138 RESID 232 (R): -0.926 0.080 0.544 0.065 0.294 -0.035 RESID 233 (I): 1.229 0.044 0.398 1.259 -0.966 0.657 RESID 234 (E): 0.024 -0.094 -1.298 0.298 -1.127 0.208 RESID 235 (Y): 0.340 0.090 0.148 -0.282 0.815 0.157 RESID 236 (N): 0.905 0.476 0.452 1.119 1.203 0.563 RESID 237 (V): 0.441 0.077 -0.338 0.203 0.225 0.156 RESID 238 (E): -0.209 -0.057 -0.725 -0.140 -0.997 0.474 RESID 239 (H): -2.283 0.064 -0.710 0.206 -0.497 0.211 RESID 240 (A): 2.164 0.013 -1.616 0.538 0.563 0.393 RESID 241 (V): -1.160 -0.307 -0.310 0.199 -0.501 0.007 RESID 242 (D): -1.507 -0.117 -0.502 -0.578 -0.010 -0.376 RESID 243 (Y): -1.506 -0.169 0.396 -0.304 -0.309 -0.387 RESID 244 (V): 0.939 -0.058 -0.455 1.206 0.621 0.373 RESID 245 (E): -2.154 -0.078 0.123 0.013 -1.294 0.754 RESID 246 (R): 0.535 -0.183 -0.157 0.505 -0.072 -0.293 RESID 247 (A): -0.186 -0.305 0.270 0.663 -0.336 0.217 RESID 248 (V): ----- 0.148 -1.105 -2.038 0.568 -0.487 RESID 249 (S): 1.247 0.233 -0.682 -1.796 0.950 0.136 RESID 250 (D): 1.017 -0.143 -0.558 -2.322 0.059 0.162 RESID 251 (T): 1.913 0.061 -0.929 -1.091 0.348 0.328 RESID 252 (K): 1.329 -0.002 0.037 0.186 -0.812 0.623 RESID 253 (K): 4.894 0.268 1.287 -0.238 1.412 0.124 RESID 254 (A): 2.143 -0.032 -0.417 0.314 -0.528 0.168 RESID 255 (V): -4.655 0.043 -0.243 -0.145 0.682 -0.528 RESID 256 (K): 1.106 -0.206 0.663 1.040 -0.177 0.558 RESID 257 (Y): -4.201 -0.067 0.462 0.679 -0.361 -0.792 RESID 258 (Q): -2.735 0.296 0.753 2.083 0.053 -0.141 RESID 259 (S): -1.167 0.374 -0.529 -2.618 -0.203 -0.263 RESID 260 (K): 4.331 0.239 -0.706 -1.071 -0.206 0.364 RESID 261 (A): 0.958 0.135 -0.498 -0.474 0.582 0.214 RESID 262 (R): 2.927 0.100 -1.276 -0.172 -0.491 0.237 RESID 263 (R): 0.475 -0.270 -0.384 0.513 -0.839 0.607 RESID 264 (K): -1.261 -0.182 -1.146 1.204 -0.148 0.013 RESID 265 (K): -1.923 -0.114 -0.487 0.752 0.331 -0.621 RESID 266 (I): 0.058 -0.095 -0.055 0.478 -1.016 0.704 RESID 267 (M): 1.956 -0.172 0.830 1.285 -1.023 0.607 RESID 268 (I): 1.378 -0.339 0.104 2.230 -1.581 0.617 RESID 269 (I): -0.141 -0.210 -0.101 0.406 -0.619 -0.443 RESID 270 (I): -1.286 -0.147 -0.741 1.391 0.828 0.783 RESID 271 (C): -1.782 -0.208 -0.439 1.622 -0.885 0.286 RESID 272 (C): -4.166 -0.048 -0.672 1.700 0.443 0.389 RESID 273 (V): -1.140 -0.191 -0.978 0.300 -0.301 0.201 RESID 274 (I): -1.412 -0.141 -0.250 0.700 -0.951 0.446 RESID 275 (L): -1.729 0.040 -0.085 0.106 0.879 -0.409 RESID 276 (G): 1.308 ----- -1.797 0.837 ----- 0.894 RESID 277 (I): -0.844 -0.264 1.299 2.005 -0.648 0.390 RESID 278 (I): 1.204 -0.021 1.009 1.138 0.896 0.127 RESID 279 (I): 1.679 -0.050 0.857 1.094 -0.347 1.427 RESID 280 (A): 1.581 -0.073 -0.241 0.844 0.598 0.948 RESID 281 (S): -3.048 -0.097 -2.242 0.329 0.482 0.109 RESID 282 (T): -4.301 0.198 0.190 -1.679 0.638 0.011 RESID 283 (I): 3.026 -0.094 -0.949 1.030 0.338 0.636 RESID 284 (G): -2.187 ----- -1.516 0.604 ----- -0.170 RESID 285 (G): -1.473 ----- 0.330 1.015 ----- -0.012 RESID 286 (I): -2.468 0.016 -1.795 -1.084 -0.236 -0.017 RESID 287 (F): -2.195 0.281 -2.215 -2.013 0.456 -0.190 DATA CS_STAT_INFO N RMS: 1.922 ppm Count: 104 Average Difference: 0.236 +/- 1.916 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 111 Average Difference: -0.036 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 106 Average Difference: 0.427 +/- 0.747 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 107 Average Difference: 0.076 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 0.720 ppm Count: 103 Average Difference: 0.045 +/- 0.722 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 105 Average Difference: -0.141 +/- 0.445 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 181 (S): HA 4.482 4.482 4.141 0.341 RESID 181 (S): CA 58.334 58.334 58.043 0.291 RESID 181 (S): CB 63.984 63.984 63.711 0.273 RESID 182 (H): HA 4.692 4.692 4.270 0.422 RESID 182 (H): C 174.586 174.586 175.757 -1.171 RESID 182 (H): CA 55.925 55.925 56.741 -0.816 RESID 182 (H): CB 29.405 29.405 29.736 -0.331 RESID 183 (M): N 121.088 121.088 120.145 0.943 RESID 183 (M): HA 4.445 4.445 4.174 0.271 RESID 183 (M): C 175.545 175.545 175.837 -0.292 RESID 183 (M): CA 55.680 55.680 55.616 0.064 RESID 183 (M): CB 32.971 32.971 32.984 -0.013 RESID 183 (M): H 8.407 8.407 8.218 0.189 RESID 184 (D): N 121.533 121.533 120.132 1.401 RESID 184 (D): HA 4.610 4.610 4.343 0.267 RESID 184 (D): C 176.262 176.262 174.829 1.433 RESID 184 (D): CA 54.388 54.388 55.405 -1.017 RESID 184 (D): CB 41.339 41.339 40.699 0.640 RESID 184 (D): H 8.274 8.274 8.365 -0.091 RESID 185 (S): N 115.983 115.983 114.687 1.296 RESID 185 (S): HA 4.457 4.457 4.514 -0.057 RESID 185 (S): C 174.746 174.746 173.056 1.690 RESID 185 (S): CA 58.809 58.809 58.508 0.301 RESID 185 (S): CB 63.859 63.859 64.054 -0.195 RESID 185 (S): H 8.207 8.207 8.411 -0.204 RESID 186 (S): N 118.113 118.113 115.613 2.500 RESID 186 (S): HA 4.454 4.454 4.710 -0.256 RESID 186 (S): C 175.037 175.037 173.969 1.068 RESID 186 (S): CA 59.085 59.085 58.400 0.685 RESID 186 (S): CB 63.729 63.729 63.397 0.332 RESID 186 (S): H 8.412 8.412 8.466 -0.054 RESID 187 (I): N 122.109 122.109 122.089 0.020 RESID 187 (I): HA 4.100 4.100 4.337 -0.237 RESID 187 (I): C 176.356 176.356 176.041 0.315 RESID 187 (I): CA 62.299 62.299 62.454 -0.155 RESID 187 (I): CB 38.038 38.038 38.549 -0.511 RESID 187 (I): H 8.251 8.251 8.497 -0.246 RESID 188 (S): N 117.464 117.464 113.055 4.409 RESID 188 (S): HA 4.284 4.284 4.546 -0.262 RESID 188 (S): C 175.196 175.196 174.114 1.082 RESID 188 (S): CA 59.718 59.718 57.657 2.061 RESID 188 (S): CB 63.585 63.585 63.912 -0.327 RESID 188 (S): H 8.121 8.121 7.496 0.625 RESID 189 (K): N 122.035 122.035 121.589 0.446 RESID 189 (K): HA 4.105 4.105 4.071 0.034 RESID 189 (K): C 178.453 178.453 178.302 0.151 RESID 189 (K): CA 58.526 58.526 58.876 -0.350 RESID 189 (K): CB 32.401 32.401 32.509 -0.108 RESID 189 (K): H 8.185 8.185 8.671 -0.486 RESID 190 (Q): N 119.706 119.706 118.278 1.428 RESID 190 (Q): HA 4.156 4.156 3.875 0.281 RESID 190 (Q): C 177.554 177.554 177.986 -0.432 RESID 190 (Q): CA 58.010 58.010 59.223 -1.213 RESID 190 (Q): CB 28.827 28.827 28.316 0.511 RESID 190 (Q): H 8.166 8.166 8.048 0.118 RESID 191 (A): N 122.733 122.733 120.531 2.202 RESID 191 (A): HA 4.142 4.142 4.096 0.046 RESID 191 (A): C 178.843 178.843 179.669 -0.826 RESID 191 (A): CA 54.410 54.410 54.460 -0.050 RESID 191 (A): CB 18.632 18.632 18.225 0.407 RESID 191 (A): H 8.245 8.245 8.083 0.162 RESID 192 (L): N 117.872 117.872 119.240 -1.368 RESID 192 (L): HA 4.134 4.134 4.079 0.055 RESID 192 (L): C 178.558 178.558 179.156 -0.598 RESID 192 (L): CA 57.246 57.246 57.686 -0.440 RESID 192 (L): CB 41.748 41.748 42.131 -0.383 RESID 192 (L): H 8.054 8.054 7.417 0.637 RESID 193 (S): N 114.424 114.424 114.300 0.124 RESID 193 (S): HA 4.299 4.299 4.193 0.106 RESID 193 (S): C 176.327 176.327 177.103 -0.776 RESID 193 (S): CA 60.659 60.659 61.052 -0.393 RESID 193 (S): CB 63.268 63.268 62.567 0.701 RESID 193 (S): H 8.057 8.057 8.663 -0.606 RESID 194 (E): N 121.340 121.340 122.341 -1.001 RESID 194 (E): HA 4.230 4.230 3.970 0.260 RESID 194 (E): C 178.155 178.155 178.749 -0.594 RESID 194 (E): CA 58.121 58.121 59.498 -1.377 RESID 194 (E): CB 29.206 29.206 29.082 0.124 RESID 194 (E): H 8.039 8.039 8.334 -0.295 RESID 195 (I): N 119.134 119.134 119.792 -0.658 RESID 195 (I): HA 3.832 3.832 3.831 0.001 RESID 195 (I): C 177.279 177.279 177.499 -0.220 RESID 195 (I): CA 63.991 63.991 63.762 0.229 RESID 195 (I): CB 37.968 37.968 38.096 -0.128 RESID 195 (I): H 7.918 7.918 7.756 0.162 RESID 196 (E): N 119.823 119.823 119.715 0.108 RESID 196 (E): HA 4.111 4.111 4.043 0.068 RESID 196 (E): C 178.239 178.239 177.871 0.368 RESID 196 (E): CA 58.518 58.518 58.571 -0.053 RESID 196 (E): CB 29.353 29.353 28.896 0.457 RESID 196 (E): H 8.159 8.159 8.512 -0.353 RESID 197 (T): N 112.638 112.638 112.626 0.012 RESID 197 (T): HA 4.193 4.193 4.245 -0.052 RESID 197 (T): C 175.843 175.843 176.801 -0.958 RESID 197 (T): CA 64.214 64.214 65.343 -1.129 RESID 197 (T): CB 69.353 69.353 68.540 0.813 RESID 197 (T): H 7.976 7.976 7.857 0.119 RESID 198 (R): N 120.624 120.624 120.319 0.305 RESID 198 (R): HA 4.492 4.492 4.228 0.264 RESID 198 (R): C 176.678 176.678 177.339 -0.661 RESID 198 (R): CA 56.393 56.393 58.228 -1.835 RESID 198 (R): CB 29.911 29.911 29.803 0.108 RESID 198 (R): H 7.891 7.891 8.093 -0.202 RESID 199 (H): N 118.587 118.587 115.519 3.068 RESID 199 (H): HA 4.540 4.540 4.731 -0.191 RESID 199 (H): C 175.801 175.801 176.674 -0.873 RESID 199 (H): CA 57.741 57.741 57.733 0.008 RESID 199 (H): CB 28.876 28.876 31.318 -2.442 RESID 199 (H): H 8.004 8.004 7.580 0.424 RESID 200 (S): N 115.289 115.289 115.812 -0.523 RESID 200 (S): HA 4.170 4.170 3.887 0.283 RESID 200 (S): C 176.444 176.444 176.100 0.344 RESID 200 (S): CA 61.444 61.444 61.101 0.343 RESID 200 (S): CB 62.952 62.952 63.172 -0.220 RESID 200 (S): H 8.501 8.501 8.311 0.190 RESID 201 (E): N 122.331 122.331 121.689 0.642 RESID 201 (E): HA 4.174 4.174 3.962 0.212 RESID 201 (E): C 178.089 178.089 178.410 -0.321 RESID 201 (E): CA 58.783 58.783 59.857 -1.074 RESID 201 (E): CB 28.655 28.655 29.431 -0.776 RESID 201 (E): H 8.724 8.724 7.937 0.787 RESID 202 (I): N 119.106 119.106 119.476 -0.370 RESID 202 (I): HA 3.789 3.789 3.690 0.099 RESID 202 (I): C 177.324 177.324 178.088 -0.764 RESID 202 (I): CA 64.184 64.184 65.044 -0.860 RESID 202 (I): CB 37.524 37.524 37.841 -0.317 RESID 202 (I): H 7.975 7.975 7.720 0.255 RESID 203 (I): N 119.885 119.885 119.850 0.035 RESID 203 (I): HA 3.836 3.836 3.628 0.208 RESID 203 (I): C 178.007 178.007 178.555 -0.548 RESID 203 (I): CA 63.751 63.751 64.211 -0.460 RESID 203 (I): CB 37.353 37.353 36.661 0.692 RESID 203 (I): H 7.705 7.705 7.215 0.490 RESID 204 (K): N 119.918 119.918 120.719 -0.801 RESID 204 (K): HA 4.160 4.160 3.899 0.261 RESID 204 (K): C 179.452 179.452 179.244 0.208 RESID 204 (K): CA 59.072 59.072 60.190 -1.118 RESID 204 (K): CB 32.297 32.297 32.593 -0.295 RESID 204 (K): H 7.602 7.602 8.133 -0.531 RESID 205 (L): N 120.968 120.968 118.410 2.558 RESID 205 (L): HA 4.143 4.143 3.905 0.238 RESID 205 (L): C 178.426 178.426 179.213 -0.787 RESID 205 (L): CA 57.684 57.684 58.023 -0.339 RESID 205 (L): CB 41.765 41.765 41.851 -0.086 RESID 205 (L): H 8.002 8.002 8.305 -0.303 RESID 206 (E): N 118.707 118.707 119.132 -0.425 RESID 206 (E): HA 3.822 3.822 3.780 0.042 RESID 206 (E): C 178.165 178.165 178.690 -0.525 RESID 206 (E): CA 60.003 60.003 59.587 0.416 RESID 206 (E): CB 28.634 28.634 29.460 -0.826 RESID 206 (E): H 8.499 8.499 8.022 0.477 RESID 207 (N): N 116.838 116.838 117.846 -1.008 RESID 207 (N): HA 4.505 4.505 4.454 0.051 RESID 207 (N): C 177.590 177.590 178.058 -0.468 RESID 207 (N): CA 55.969 55.969 55.695 0.274 RESID 207 (N): CB 38.386 38.386 38.134 0.252 RESID 207 (N): H 8.361 8.361 8.175 0.186 RESID 208 (S): N 116.901 116.901 116.044 0.857 RESID 208 (S): HA 4.383 4.383 4.313 0.070 RESID 208 (S): C 175.599 175.599 176.642 -1.043 RESID 208 (S): CA 62.212 62.212 61.266 0.946 RESID 208 (S): CB 63.469 63.469 63.185 0.284 RESID 208 (S): H 8.095 8.095 8.293 -0.198 RESID 209 (I): N 120.945 120.945 122.489 -1.544 RESID 209 (I): HA 3.782 3.782 3.887 -0.105 RESID 209 (I): C 177.524 177.524 176.448 1.076 RESID 209 (I): CA 64.398 64.398 63.838 0.560 RESID 209 (I): CB 37.161 37.161 38.134 -0.973 RESID 209 (I): H 8.060 8.060 7.706 0.354 RESID 210 (R): N 120.846 120.846 117.137 3.709 RESID 210 (R): HA 3.996 3.996 3.971 0.025 RESID 210 (R): C 178.482 178.482 178.888 -0.406 RESID 210 (R): CA 59.779 59.779 59.127 0.652 RESID 210 (R): CB 29.646 29.646 30.297 -0.651 RESID 210 (R): H 8.074 8.074 7.557 0.517 RESID 211 (E): N 118.024 118.024 120.331 -2.307 RESID 211 (E): HA 4.189 4.189 4.194 -0.005 RESID 211 (E): C 179.010 179.010 178.775 0.235 RESID 211 (E): CA 58.833 58.833 59.372 -0.539 RESID 211 (E): CB 28.961 28.961 29.759 -0.798 RESID 211 (E): H 8.035 8.035 8.220 -0.185 RESID 212 (L): N 119.851 119.851 118.718 1.133 RESID 212 (L): HA 4.195 4.195 4.101 0.094 RESID 212 (L): C 177.894 177.894 179.376 -1.482 RESID 212 (L): CA 57.187 57.187 57.475 -0.288 RESID 212 (L): CB 41.907 41.907 41.654 0.253 RESID 212 (L): H 8.082 8.082 7.698 0.384 RESID 213 (H): N 117.539 117.539 118.558 -1.019 RESID 213 (H): HA 4.072 4.072 4.198 -0.126 RESID 213 (H): C 176.235 176.235 177.507 -1.272 RESID 213 (H): CA 60.076 60.076 59.293 0.783 RESID 213 (H): CB 28.658 28.658 29.296 -0.638 RESID 213 (H): H 8.393 8.393 7.860 0.533 RESID 214 (D): N 119.438 119.438 119.413 0.025 RESID 214 (D): HA 4.318 4.318 4.495 -0.177 RESID 214 (D): C 177.999 177.999 178.767 -0.768 RESID 214 (D): CA 57.348 57.348 57.357 -0.009 RESID 214 (D): CB 39.758 39.758 41.152 -1.394 RESID 214 (D): H 8.506 8.506 7.675 0.831 RESID 215 (M): N 119.774 119.774 120.699 -0.925 RESID 215 (M): HA 4.229 4.229 4.265 -0.036 RESID 215 (M): C 178.255 178.255 178.401 -0.146 RESID 215 (M): CA 58.675 58.675 59.056 -0.381 RESID 215 (M): CB 32.770 32.770 32.679 0.091 RESID 215 (M): H 8.097 8.097 7.818 0.279 RESID 216 (F): N 118.344 118.344 119.884 -1.540 RESID 216 (F): HA 4.246 4.246 4.077 0.169 RESID 216 (F): C 177.330 177.330 177.079 0.251 RESID 216 (F): CA 61.052 61.052 61.940 -0.888 RESID 216 (F): CB 38.761 38.761 38.928 -0.167 RESID 216 (F): H 8.257 8.257 8.140 0.117 RESID 217 (M): N 117.467 117.467 115.758 1.709 RESID 217 (M): HA 4.229 4.229 4.357 -0.128 RESID 217 (M): C 178.469 178.469 176.814 1.655 RESID 217 (M): CA 57.564 57.564 57.697 -0.133 RESID 217 (M): CB 30.952 30.952 32.106 -1.154 RESID 217 (M): H 8.094 8.094 8.425 -0.331 RESID 218 (D): N 119.458 119.458 120.999 -1.541 RESID 218 (D): HA 4.508 4.508 4.508 -0.000 RESID 218 (D): C 178.501 178.501 178.767 -0.266 RESID 218 (D): CA 56.393 56.393 57.369 -0.976 RESID 218 (D): CB 40.027 40.027 40.978 -0.952 RESID 218 (D): H 8.007 8.007 8.116 -0.109 RESID 219 (M): N 119.113 119.113 118.973 0.140 RESID 219 (M): HA 4.185 4.185 4.059 0.126 RESID 219 (M): C 177.469 177.469 177.792 -0.323 RESID 219 (M): CA 57.982 57.982 58.755 -0.773 RESID 219 (M): CB 32.437 32.437 32.320 0.117 RESID 219 (M): H 8.013 8.013 8.490 -0.477 RESID 220 (A): N 121.361 121.361 122.291 -0.930 RESID 220 (A): HA 3.911 3.911 3.978 -0.067 RESID 220 (A): C 179.099 179.099 179.602 -0.503 RESID 220 (A): CA 55.165 55.165 54.708 0.457 RESID 220 (A): CB 18.042 18.042 18.046 -0.004 RESID 220 (A): H 8.349 8.349 7.631 0.718 RESID 221 (M): N 114.957 114.957 118.557 -3.600 RESID 221 (M): HA 4.245 4.245 4.167 0.078 RESID 221 (M): C 178.381 178.381 178.324 0.057 RESID 221 (M): CA 57.652 57.652 58.114 -0.462 RESID 221 (M): CB 32.256 32.256 31.727 0.529 RESID 221 (M): H 7.872 7.872 8.340 -0.468 RESID 222 (L): N 120.635 120.635 118.406 2.229 RESID 222 (L): HA 4.198 4.198 4.040 0.158 RESID 222 (L): C 178.808 178.808 179.325 -0.517 RESID 222 (L): CA 57.339 57.339 57.038 0.300 RESID 222 (L): CB 42.080 42.080 41.072 1.008 RESID 222 (L): H 7.777 7.777 7.786 -0.009 RESID 223 (V): N 116.988 116.988 118.239 -1.251 RESID 223 (V): HA 3.782 3.782 3.501 0.281 RESID 223 (V): C 177.088 177.088 177.939 -0.851 RESID 223 (V): CA 64.764 64.764 66.945 -2.181 RESID 223 (V): CB 31.934 31.934 31.726 0.208 RESID 223 (V): H 7.858 7.858 7.778 0.080 RESID 224 (E): N 118.582 118.582 117.942 0.640 RESID 224 (E): HA 4.133 4.133 4.185 -0.052 RESID 224 (E): C 177.274 177.274 178.635 -1.361 RESID 224 (E): CA 57.739 57.739 58.670 -0.931 RESID 224 (E): CB 28.961 28.961 29.674 -0.713 RESID 224 (E): H 8.081 8.081 7.721 0.360 RESID 225 (S): N 113.004 113.004 115.390 -2.386 RESID 225 (S): HA 4.498 4.498 4.345 0.153 RESID 225 (S): C 174.990 174.990 176.027 -1.037 RESID 225 (S): CA 59.224 59.224 60.998 -1.774 RESID 225 (S): CB 63.845 63.845 63.705 0.140 RESID 225 (S): H 7.871 7.871 8.203 -0.332 RESID 226 (Q): N 121.028 121.028 120.786 0.242 RESID 226 (Q): HA 4.487 4.487 4.374 0.113 RESID 226 (Q): C 176.567 176.567 178.084 -1.517 RESID 226 (Q): CA 55.489 55.489 56.267 -0.778 RESID 226 (Q): CB 28.198 28.198 28.021 0.177 RESID 226 (Q): H 8.023 8.023 7.880 0.143 RESID 227 (G): N 108.578 108.578 109.678 -1.100 RESID 227 (G): C 175.181 175.181 175.443 -0.262 RESID 227 (G): CA 47.163 47.163 46.914 0.249 RESID 227 (G): H 8.227 8.227 8.756 -0.529 RESID 228 (E): N 120.335 120.335 121.224 -0.889 RESID 228 (E): HA 4.240 4.240 4.014 0.226 RESID 228 (E): C 178.110 178.110 179.062 -0.952 RESID 228 (E): CA 58.371 58.371 59.318 -0.947 RESID 228 (E): CB 29.022 29.022 29.460 -0.438 RESID 228 (E): H 8.439 8.439 7.794 0.645 RESID 229 (M): N 118.999 118.999 117.405 1.594 RESID 229 (M): HA 4.264 4.264 4.308 -0.044 RESID 229 (M): C 177.966 177.966 178.124 -0.158 RESID 229 (M): CA 57.836 57.836 56.936 0.900 RESID 229 (M): CB 32.542 32.542 32.780 -0.238 RESID 229 (M): H 8.063 8.063 8.176 -0.113 RESID 230 (I): N 118.926 118.926 118.448 0.478 RESID 230 (I): HA 3.724 3.724 3.761 -0.037 RESID 230 (I): C 177.199 177.199 178.873 -1.674 RESID 230 (I): CA 64.318 64.318 62.408 1.910 RESID 230 (I): CB 36.634 36.634 36.224 0.410 RESID 230 (I): H 8.094 8.094 8.105 -0.011 RESID 231 (D): N 120.142 120.142 121.639 -1.497 RESID 231 (D): HA 4.402 4.402 4.304 0.098 RESID 231 (D): C 178.376 178.376 178.059 0.317 RESID 231 (D): CA 57.251 57.251 57.719 -0.468 RESID 231 (D): CB 40.576 40.576 40.838 -0.262 RESID 231 (D): H 8.017 8.017 8.545 -0.528 RESID 232 (R): N 118.772 118.772 118.791 -0.019 RESID 232 (R): HA 4.182 4.182 4.019 0.163 RESID 232 (R): C 179.319 179.319 178.803 0.516 RESID 232 (R): CA 58.325 58.325 58.674 -0.349 RESID 232 (R): CB 29.957 29.957 29.835 0.122 RESID 232 (R): H 7.867 7.867 7.738 0.129 RESID 233 (I): N 121.049 121.049 119.935 1.114 RESID 233 (I): HA 3.782 3.782 3.863 -0.081 RESID 233 (I): C 177.345 177.345 177.440 -0.095 RESID 233 (I): CA 65.316 65.316 63.844 1.472 RESID 233 (I): CB 36.915 36.915 37.870 -0.955 RESID 233 (I): H 8.350 8.350 7.626 0.724 RESID 234 (E): N 119.447 119.447 120.767 -1.320 RESID 234 (E): HA 3.838 3.838 4.012 -0.174 RESID 234 (E): C 177.650 177.650 178.358 -0.708 RESID 234 (E): CA 59.954 59.954 59.707 0.247 RESID 234 (E): CB 28.443 28.443 29.532 -1.089 RESID 234 (E): H 8.631 8.631 8.621 0.010 RESID 235 (Y): N 118.498 118.498 119.401 -0.903 RESID 235 (Y): HA 4.268 4.268 4.120 0.148 RESID 235 (Y): C 177.696 177.696 177.274 0.422 RESID 235 (Y): CA 60.773 60.773 61.020 -0.247 RESID 235 (Y): CB 38.560 38.560 38.194 0.366 RESID 235 (Y): H 8.256 8.256 8.269 -0.013 RESID 236 (N): N 117.951 117.951 117.170 0.781 RESID 236 (N): HA 4.470 4.470 4.560 -0.090 RESID 236 (N): C 177.240 177.240 177.327 -0.087 RESID 236 (N): CA 56.520 56.520 55.809 0.710 RESID 236 (N): CB 39.307 39.307 37.966 1.341 RESID 236 (N): H 8.006 8.006 7.461 0.545 RESID 237 (V): N 120.125 120.125 120.028 0.097 RESID 237 (V): HA 3.644 3.644 3.601 0.043 RESID 237 (V): C 177.249 177.249 177.644 -0.395 RESID 237 (V): CA 66.947 66.947 66.189 0.758 RESID 237 (V): CB 31.552 31.552 30.843 0.709 RESID 237 (V): H 8.610 8.610 8.605 0.005 RESID 238 (E): N 118.970 118.970 117.831 1.139 RESID 238 (E): HA 3.847 3.847 3.659 0.188 RESID 238 (E): C 178.608 178.608 178.756 -0.148 RESID 238 (E): CA 59.901 59.901 59.825 0.076 RESID 238 (E): CB 28.611 28.611 28.698 -0.087 RESID 238 (E): H 8.418 8.418 7.758 0.660 RESID 239 (H): N 115.486 115.486 118.222 -2.736 RESID 239 (H): HA 4.426 4.426 4.345 0.081 RESID 239 (H): C 176.835 176.835 177.365 -0.530 RESID 239 (H): CA 58.269 58.269 58.538 -0.269 RESID 239 (H): CB 28.448 28.448 29.499 -1.051 RESID 239 (H): H 7.990 7.990 7.139 0.851 RESID 240 (A): N 123.105 123.105 121.191 1.914 RESID 240 (A): HA 4.162 4.162 4.121 0.041 RESID 240 (A): C 178.613 178.613 180.068 -1.455 RESID 240 (A): CA 55.386 55.386 54.866 0.520 RESID 240 (A): CB 18.592 18.592 18.008 0.584 RESID 240 (A): H 8.147 8.147 7.964 0.183 RESID 241 (V): N 117.142 117.142 118.754 -1.612 RESID 241 (V): HA 3.505 3.505 3.722 -0.217 RESID 241 (V): C 177.530 177.530 177.716 -0.186 RESID 241 (V): CA 66.823 66.823 67.129 -0.306 RESID 241 (V): CB 31.286 31.286 31.294 -0.009 RESID 241 (V): H 8.273 8.273 8.152 0.121 RESID 242 (D): N 118.787 118.787 121.195 -2.408 RESID 242 (D): HA 4.334 4.334 4.730 -0.396 RESID 242 (D): C 178.056 178.056 178.895 -0.839 RESID 242 (D): CA 57.492 57.492 57.501 -0.008 RESID 242 (D): CB 40.844 40.844 41.424 -0.580 RESID 242 (D): H 7.979 7.979 7.867 0.112 RESID 243 (Y): N 118.780 118.780 120.625 -1.845 RESID 243 (Y): HA 4.053 4.053 4.301 -0.248 RESID 243 (Y): C 178.107 178.107 176.827 1.280 RESID 243 (Y): CA 61.771 61.771 61.038 0.733 RESID 243 (Y): CB 38.716 38.716 38.843 -0.127 RESID 243 (Y): H 7.899 7.899 8.623 -0.724 RESID 244 (V): N 118.576 118.576 118.449 0.127 RESID 244 (V): HA 3.515 3.515 3.682 -0.167 RESID 244 (V): C 177.290 177.290 178.065 -0.775 RESID 244 (V): CA 66.748 66.748 65.708 1.040 RESID 244 (V): CB 31.458 31.458 31.810 -0.352 RESID 244 (V): H 8.168 8.168 7.477 0.691 RESID 245 (E): N 118.259 118.259 120.206 -1.947 RESID 245 (E): HA 3.859 3.859 3.839 0.020 RESID 245 (E): C 178.882 178.882 178.543 0.339 RESID 245 (E): CA 59.836 59.836 59.962 -0.126 RESID 245 (E): CB 28.159 28.159 29.080 -0.921 RESID 245 (E): H 8.660 8.660 7.878 0.782 RESID 246 (R): N 118.067 118.067 118.655 -0.588 RESID 246 (R): HA 4.025 4.025 3.969 0.056 RESID 246 (R): C 177.943 177.943 177.431 0.512 RESID 246 (R): CA 58.811 58.811 58.825 -0.014 RESID 246 (R): CB 30.026 30.026 30.042 -0.016 RESID 246 (R): H 7.939 7.939 7.461 0.478 RESID 247 (A): N 121.118 121.118 119.308 1.810 RESID 247 (A): HA 4.130 4.130 4.201 -0.071 RESID 247 (A): C 179.284 179.284 179.750 -0.466 RESID 247 (A): CA 54.422 54.422 53.973 0.449 RESID 247 (A): CB 18.630 18.630 19.552 -0.923 RESID 247 (A): H 7.864 7.864 7.964 -0.100 RESID 248 (V): HA 4.133 4.133 3.532 0.601 RESID 248 (V): C 176.226 176.226 177.707 -1.481 RESID 248 (V): CA 62.809 62.809 66.432 -3.623 RESID 248 (V): CB 32.530 32.530 30.865 1.665 RESID 248 (V): H 7.795 7.795 7.868 -0.073 RESID 249 (S): N 115.834 115.834 114.409 1.425 RESID 249 (S): HA 4.388 4.388 3.996 0.392 RESID 249 (S): C 174.487 174.487 176.637 -2.150 RESID 249 (S): CA 59.228 59.228 61.371 -2.143 RESID 249 (S): CB 63.749 63.749 62.759 0.990 RESID 249 (S): H 7.763 7.763 8.303 -0.540 RESID 250 (D): N 121.506 121.506 121.104 0.402 RESID 250 (D): HA 4.386 4.386 4.565 -0.179 RESID 250 (D): C 177.084 177.084 178.032 -0.948 RESID 250 (D): CA 54.533 54.533 56.623 -2.090 RESID 250 (D): CB 41.098 41.098 41.266 -0.168 RESID 250 (D): H 8.323 8.323 7.856 0.467 RESID 251 (T): N 114.645 114.645 113.579 1.066 RESID 251 (T): HA 4.194 4.194 4.222 -0.028 RESID 251 (T): C 175.317 175.317 175.913 -0.596 RESID 251 (T): CA 63.430 63.430 63.699 -0.269 RESID 251 (T): CB 69.285 69.285 69.228 0.057 RESID 251 (T): H 8.037 8.037 7.991 0.046 RESID 252 (K): N 121.703 121.703 121.168 0.535 RESID 252 (K): HA 4.192 4.192 4.167 0.025 RESID 252 (K): C 177.074 177.074 177.344 -0.270 RESID 252 (K): CA 57.401 57.401 58.405 -1.004 RESID 252 (K): CB 32.143 32.143 32.878 -0.735 RESID 252 (K): H 8.234 8.234 8.201 0.033 RESID 253 (K): N 119.499 119.499 116.046 3.453 RESID 253 (K): HA 4.213 4.213 3.868 0.345 RESID 253 (K): C 176.337 176.337 175.138 1.199 RESID 253 (K): CA 57.015 57.015 57.497 -0.482 RESID 253 (K): CB 32.840 32.840 31.619 1.221 RESID 253 (K): H 7.880 7.880 7.828 0.052 RESID 254 (A): N 123.231 123.231 119.179 4.052 RESID 254 (A): HA 4.285 4.285 4.148 0.137 RESID 254 (A): C 177.856 177.856 176.123 1.733 RESID 254 (A): CA 52.979 52.979 52.732 0.247 RESID 254 (A): CB 19.004 19.004 18.433 0.570 RESID 254 (A): H 8.020 8.020 8.099 -0.079 RESID 255 (V): N 117.933 117.933 120.413 -2.480 RESID 255 (V): HA 4.008 4.008 4.184 -0.176 RESID 255 (V): C 176.379 176.379 174.762 1.617 RESID 255 (V): CA 62.951 62.951 62.117 0.834 RESID 255 (V): CB 32.572 32.572 32.964 -0.392 RESID 255 (V): H 7.882 7.882 8.027 -0.145 RESID 256 (K): N 122.825 122.825 123.207 -0.382 RESID 256 (K): HA 4.188 4.188 4.107 0.081 RESID 256 (K): C 176.537 176.537 174.887 1.650 RESID 256 (K): CA 57.037 57.037 56.945 0.092 RESID 256 (K): CB 32.665 32.665 32.502 0.163 RESID 256 (K): H 8.109 8.109 8.243 -0.134 RESID 257 (Y): N 119.393 119.393 120.490 -1.097 RESID 257 (Y): HA 4.529 4.529 4.619 -0.090 RESID 257 (Y): C 175.850 175.850 174.704 1.146 RESID 257 (Y): CA 58.124 58.124 57.589 0.535 RESID 257 (Y): CB 38.603 38.603 39.656 -1.053 RESID 257 (Y): H 7.921 7.921 8.288 -0.367 RESID 258 (Q): N 120.883 120.883 120.314 0.569 RESID 258 (Q): HA 4.276 4.276 3.798 0.478 RESID 258 (Q): C 176.209 176.209 174.283 1.926 RESID 258 (Q): CA 56.411 56.411 54.954 1.457 RESID 258 (Q): CB 29.223 29.223 31.397 -2.174 RESID 258 (Q): H 8.122 8.122 8.705 -0.583 RESID 259 (S): N 116.610 116.610 115.779 0.831 RESID 259 (S): HA 4.401 4.401 4.610 -0.209 RESID 259 (S): C 175.485 175.485 175.086 0.399 RESID 259 (S): CA 58.908 58.908 59.567 -0.659 RESID 259 (S): CB 63.212 63.212 63.778 -0.565 RESID 259 (S): H 8.243 8.243 8.148 0.095 RESID 260 (K): N 123.792 123.792 122.588 1.204 RESID 260 (K): HA 4.155 4.155 4.087 0.068 RESID 260 (K): C 177.812 177.812 177.140 0.672 RESID 260 (K): CA 58.295 58.295 58.685 -0.390 RESID 260 (K): CB 31.823 31.823 32.351 -0.528 RESID 260 (K): H 8.459 8.459 8.328 0.131 RESID 261 (A): N 122.222 122.222 117.903 4.319 RESID 261 (A): HA 4.190 4.190 4.423 -0.233 RESID 261 (A): C 179.093 179.093 178.457 0.636 RESID 261 (A): CA 54.348 54.348 53.269 1.079 RESID 261 (A): CB 18.713 18.713 18.448 0.265 RESID 261 (A): H 8.127 8.127 7.916 0.211 RESID 262 (R): N 119.361 119.361 118.808 0.553 RESID 262 (R): HA 4.044 4.044 4.200 -0.156 RESID 262 (R): C 177.637 177.637 178.868 -1.231 RESID 262 (R): CA 58.982 58.982 57.962 1.020 RESID 262 (R): CB 29.255 29.255 30.417 -1.162 RESID 262 (R): H 7.981 7.981 8.134 -0.153 RESID 263 (R): N 118.635 118.635 119.646 -1.011 RESID 263 (R): HA 3.881 3.881 4.119 -0.238 RESID 263 (R): C 177.705 177.705 177.513 0.192 RESID 263 (R): CA 59.421 59.421 58.940 0.481 RESID 263 (R): CB 29.195 29.195 30.055 -0.860 RESID 263 (R): H 8.134 8.134 8.030 0.104 RESID 264 (K): N 118.667 118.667 118.367 0.300 RESID 264 (K): HA 3.953 3.953 4.129 -0.176 RESID 264 (K): C 177.731 177.731 178.852 -1.121 RESID 264 (K): CA 59.864 59.864 58.590 1.274 RESID 264 (K): CB 32.175 32.175 31.815 0.360 RESID 264 (K): H 7.935 7.935 7.832 0.103 RESID 265 (K): N 117.648 117.648 120.773 -3.125 RESID 265 (K): HA 3.873 3.873 4.023 -0.150 RESID 265 (K): C 178.066 178.066 178.634 -0.568 RESID 265 (K): CA 60.158 60.158 59.106 1.052 RESID 265 (K): CB 32.371 32.371 31.845 0.526 RESID 265 (K): H 7.796 7.796 7.589 0.207 RESID 266 (I): N 117.163 117.163 118.853 -1.690 RESID 266 (I): HA 3.583 3.583 3.744 -0.161 RESID 266 (I): C 177.318 177.318 177.505 -0.187 RESID 266 (I): CA 65.301 65.301 64.836 0.465 RESID 266 (I): CB 36.677 36.677 37.986 -1.309 RESID 266 (I): H 8.130 8.130 7.495 0.635 RESID 267 (M): N 118.117 118.117 116.036 2.081 RESID 267 (M): HA 4.017 4.017 4.350 -0.333 RESID 267 (M): C 178.209 178.209 177.199 1.010 RESID 267 (M): CA 59.376 59.376 56.840 2.536 RESID 267 (M): CB 31.688 31.688 32.934 -1.246 RESID 267 (M): H 8.254 8.254 7.988 0.266 RESID 268 (I): N 119.181 119.181 118.247 0.934 RESID 268 (I): HA 3.564 3.564 4.029 -0.465 RESID 268 (I): C 177.990 177.990 177.820 0.170 RESID 268 (I): CA 66.043 66.043 62.028 4.015 RESID 268 (I): CB 37.361 37.361 38.011 -0.650 RESID 268 (I): H 8.283 8.283 7.840 0.443 RESID 269 (I): N 120.276 120.276 120.681 -0.405 RESID 269 (I): HA 3.547 3.547 3.737 -0.190 RESID 269 (I): C 177.703 177.703 178.020 -0.317 RESID 269 (I): CA 66.263 66.263 66.040 0.223 RESID 269 (I): CB 37.391 37.391 37.588 -0.197 RESID 269 (I): H 8.194 8.194 8.424 -0.230 RESID 270 (I): N 118.447 118.447 119.525 -1.078 RESID 270 (I): HA 3.518 3.518 3.747 -0.229 RESID 270 (I): C 177.667 177.667 178.203 -0.536 RESID 270 (I): CA 66.082 66.082 64.385 1.697 RESID 270 (I): CB 37.342 37.342 37.221 0.121 RESID 270 (I): H 8.563 8.563 7.943 0.620 RESID 271 (C): N 116.817 116.817 118.985 -2.168 RESID 271 (C): HA 3.974 3.974 4.166 -0.192 RESID 271 (C): C 176.414 176.414 176.232 0.182 RESID 271 (C): CA 64.957 64.957 61.398 3.559 RESID 271 (C): CB 26.969 26.969 27.076 -0.107 RESID 271 (C): H 8.247 8.247 7.582 0.665 RESID 272 (C): N 116.793 116.793 120.185 -3.392 RESID 272 (C): HA 3.992 3.992 4.041 -0.049 RESID 272 (C): C 176.377 176.377 177.377 -1.000 RESID 272 (C): CA 64.853 64.853 64.490 0.363 RESID 272 (C): CB 26.896 26.896 27.416 -0.520 RESID 272 (C): H 8.268 8.268 8.059 0.209 RESID 273 (V): N 119.529 119.529 119.263 0.266 RESID 273 (V): HA 3.508 3.508 3.744 -0.236 RESID 273 (V): C 177.196 177.196 177.894 -0.698 RESID 273 (V): CA 66.849 66.849 67.052 -0.203 RESID 273 (V): CB 31.230 31.230 31.503 -0.273 RESID 273 (V): H 8.281 8.281 8.574 -0.293 RESID 274 (I): N 118.463 118.463 119.901 -1.438 RESID 274 (I): HA 3.539 3.539 3.725 -0.186 RESID 274 (I): C 177.642 177.642 177.973 -0.331 RESID 274 (I): CA 65.645 65.645 64.785 0.860 RESID 274 (I): CB 36.918 36.918 38.025 -1.107 RESID 274 (I): H 8.187 8.187 7.553 0.634 RESID 275 (L): N 118.477 118.477 120.363 -1.886 RESID 275 (L): HA 3.965 3.965 3.922 0.043 RESID 275 (L): C 178.758 178.758 179.099 -0.341 RESID 275 (L): CA 58.358 58.358 58.551 -0.193 RESID 275 (L): CB 41.568 41.568 41.071 0.497 RESID 275 (L): H 8.348 8.348 8.665 -0.317 RESID 276 (G): N 106.439 106.439 105.301 1.138 RESID 276 (G): C 174.680 174.680 176.218 -1.538 RESID 276 (G): CA 47.573 47.573 46.928 0.645 RESID 276 (G): H 8.625 8.625 7.731 0.894 RESID 277 (I): N 121.388 121.388 122.494 -1.106 RESID 277 (I): HA 3.635 3.635 3.894 -0.259 RESID 277 (I): C 178.896 178.896 177.567 1.329 RESID 277 (I): CA 65.852 65.852 64.092 1.760 RESID 277 (I): CB 37.514 37.514 38.162 -0.648 RESID 277 (I): H 8.432 8.432 8.066 0.366 RESID 278 (I): N 122.150 122.150 120.940 1.210 RESID 278 (I): HA 3.583 3.583 3.639 -0.056 RESID 278 (I): C 179.111 179.111 178.137 0.974 RESID 278 (I): CA 66.047 66.047 64.300 1.747 RESID 278 (I): CB 37.667 37.667 36.289 1.378 RESID 278 (I): H 8.409 8.409 8.257 0.152 RESID 279 (I): N 121.749 121.749 119.850 1.899 RESID 279 (I): HA 3.571 3.571 3.666 -0.095 RESID 279 (I): C 177.834 177.834 178.272 -0.438 RESID 279 (I): CA 66.021 66.021 65.859 0.163 RESID 279 (I): CB 37.514 37.514 37.607 -0.093 RESID 279 (I): H 8.880 8.880 7.451 1.429 RESID 280 (A): N 121.381 121.381 120.220 1.161 RESID 280 (A): HA 3.922 3.922 3.959 -0.037 RESID 280 (A): C 179.122 179.122 179.732 -0.610 RESID 280 (A): CA 55.524 55.524 54.832 0.692 RESID 280 (A): CB 18.533 18.533 18.018 0.515 RESID 280 (A): H 8.828 8.828 7.681 1.147 RESID 281 (S): N 110.877 110.877 114.277 -3.400 RESID 281 (S): HA 4.189 4.189 4.250 -0.061 RESID 281 (S): C 175.311 175.311 176.981 -1.670 RESID 281 (S): CA 61.913 61.913 61.989 -0.076 RESID 281 (S): CB 63.680 63.680 63.071 0.609 RESID 281 (S): H 8.223 8.223 8.034 0.189 RESID 282 (T): N 114.883 114.883 116.351 -1.468 RESID 282 (T): HA 4.222 4.222 3.999 0.223 RESID 282 (T): C 176.463 176.463 176.900 -0.437 RESID 282 (T): CA 64.916 64.916 65.993 -1.077 RESID 282 (T): CB 69.227 69.227 68.555 0.672 RESID 282 (T): H 7.854 7.854 8.032 -0.178 RESID 283 (I): N 119.990 119.990 118.686 1.304 RESID 283 (I): HA 4.060 4.060 4.132 -0.072 RESID 283 (I): C 176.934 176.934 177.330 -0.396 RESID 283 (I): CA 63.229 63.229 61.851 1.378 RESID 283 (I): CB 37.993 37.993 37.740 0.253 RESID 283 (I): H 8.222 8.222 7.697 0.525 RESID 284 (G): N 106.405 106.405 107.546 -1.141 RESID 284 (G): C 174.100 174.100 175.718 -1.618 RESID 284 (G): CA 46.073 46.073 45.524 0.549 RESID 284 (G): H 8.116 8.116 7.803 0.313 RESID 285 (G): N 106.212 106.212 109.916 -3.704 RESID 285 (G): C 175.550 175.550 175.412 0.138 RESID 285 (G): CA 46.052 46.052 45.380 0.672 RESID 285 (G): H 7.845 7.845 7.922 -0.077 RESID 286 (I): N 117.370 117.370 119.122 -1.752 RESID 286 (I): HA 3.849 3.849 3.916 -0.067 RESID 286 (I): C 175.376 175.376 177.082 -1.706 RESID 286 (I): CA 63.071 63.071 63.098 -0.027 RESID 286 (I): CB 38.006 38.006 38.205 -0.199 RESID 286 (I): H 7.720 7.720 7.966 -0.246 RESID 287 (F): N 117.041 117.041 118.778 -1.737 RESID 287 (F): HA 4.708 4.708 4.503 0.205 RESID 287 (F): C 175.096 175.096 176.745 -1.649 RESID 287 (F): CA 57.297 57.297 58.663 -1.366 RESID 287 (F): CB 39.358 39.358 38.856 0.502 RESID 287 (F): H 8.079 8.079 8.447 -0.368 N HA C CA CB H RESID 182 (H): ----- 0.422 -1.171 -0.816 -0.331 ----- RESID 183 (M): 0.943 0.271 -0.292 0.064 -0.013 0.189 RESID 184 (D): 1.401 0.267 1.433 -1.017 0.640 -0.091 RESID 185 (S): 1.296 -0.057 1.690 0.301 -0.195 -0.204 RESID 186 (S): 2.500 -0.256 1.068 0.685 0.332 -0.054 RESID 187 (I): 0.020 -0.237 0.315 -0.155 -0.511 -0.246 RESID 188 (S): 4.409 -0.262 1.082 2.061 -0.327 0.625 RESID 189 (K): 0.446 0.034 0.151 -0.350 -0.108 -0.486 RESID 190 (Q): 1.428 0.281 -0.432 -1.213 0.511 0.118 RESID 191 (A): 2.202 0.046 -0.826 -0.050 0.407 0.162 RESID 192 (L): -1.368 0.055 -0.598 -0.440 -0.383 0.637 RESID 193 (S): 0.124 0.106 -0.776 -0.393 0.701 -0.606 RESID 194 (E): -1.001 0.260 -0.594 -1.377 0.124 -0.295 RESID 195 (I): -0.658 0.001 -0.220 0.229 -0.128 0.162 RESID 196 (E): 0.108 0.068 0.368 -0.053 0.457 -0.353 RESID 197 (T): 0.012 -0.052 -0.958 -1.129 0.813 0.119 RESID 198 (R): 0.305 0.264 -0.661 -1.835 0.108 -0.202 RESID 199 (H): 3.068 -0.191 -0.873 0.008 -2.442 0.424 RESID 200 (S): -0.523 0.283 0.344 0.343 -0.220 0.190 RESID 201 (E): 0.642 0.212 -0.321 -1.074 -0.776 0.787 RESID 202 (I): -0.370 0.099 -0.764 -0.860 -0.317 0.255 RESID 203 (I): 0.035 0.208 -0.548 -0.460 0.692 0.490 RESID 204 (K): -0.801 0.261 0.208 -1.118 -0.295 -0.531 RESID 205 (L): 2.558 0.238 -0.787 -0.339 -0.086 -0.303 RESID 206 (E): -0.425 0.042 -0.525 0.416 -0.826 0.477 RESID 207 (N): -1.008 0.051 -0.468 0.274 0.252 0.186 RESID 208 (S): 0.857 0.070 -1.043 0.946 0.284 -0.198 RESID 209 (I): -1.544 -0.105 1.076 0.560 -0.973 0.354 RESID 210 (R): 3.709 0.025 -0.406 0.652 -0.651 0.517 RESID 211 (E): -2.307 -0.005 0.235 -0.539 -0.798 -0.185 RESID 212 (L): 1.133 0.094 -1.482 -0.288 0.253 0.384 RESID 213 (H): -1.019 -0.126 -1.272 0.783 -0.638 0.533 RESID 214 (D): 0.025 -0.177 -0.768 -0.009 -1.394 0.831 RESID 215 (M): -0.925 -0.036 -0.146 -0.381 0.091 0.279 RESID 216 (F): -1.540 0.169 0.251 -0.888 -0.167 0.117 RESID 217 (M): 1.709 -0.128 1.655 -0.133 -1.154 -0.331 RESID 218 (D): -1.541 -0.000 -0.266 -0.976 -0.952 -0.109 RESID 219 (M): 0.140 0.126 -0.323 -0.773 0.117 -0.477 RESID 220 (A): -0.930 -0.067 -0.503 0.457 -0.004 0.718 RESID 221 (M): -3.600 0.078 0.057 -0.462 0.529 -0.468 RESID 222 (L): 2.229 0.158 -0.517 0.300 1.008 -0.009 RESID 223 (V): -1.251 0.281 -0.851 -2.181 0.208 0.080 RESID 224 (E): 0.640 -0.052 -1.361 -0.931 -0.713 0.360 RESID 225 (S): -2.386 0.153 -1.037 -1.774 0.140 -0.332 RESID 226 (Q): 0.242 0.113 -1.517 -0.778 0.177 0.143 RESID 227 (G): -1.100 ----- -0.262 0.249 ----- -0.529 RESID 228 (E): -0.889 0.226 -0.952 -0.947 -0.438 0.645 RESID 229 (M): 1.594 -0.044 -0.158 0.900 -0.238 -0.113 RESID 230 (I): 0.478 -0.037 -1.674 1.910 0.410 -0.011 RESID 231 (D): -1.497 0.098 0.317 -0.468 -0.262 -0.528 RESID 232 (R): -0.019 0.163 0.516 -0.349 0.122 0.129 RESID 233 (I): 1.114 -0.081 -0.095 1.472 -0.955 0.724 RESID 234 (E): -1.320 -0.174 -0.708 0.247 -1.089 0.010 RESID 235 (Y): -0.903 0.148 0.422 -0.247 0.366 -0.013 RESID 236 (N): 0.781 -0.090 -0.087 0.710 1.341 0.545 RESID 237 (V): 0.097 0.043 -0.395 0.758 0.709 0.005 RESID 238 (E): 1.139 0.188 -0.148 0.076 -0.087 0.660 RESID 239 (H): -2.736 0.081 -0.530 -0.269 -1.051 0.851 RESID 240 (A): 1.914 0.041 -1.455 0.520 0.584 0.183 RESID 241 (V): -1.612 -0.217 -0.186 -0.306 -0.009 0.121 RESID 242 (D): -2.408 -0.396 -0.839 -0.008 -0.580 0.112 RESID 243 (Y): -1.845 -0.248 1.280 0.733 -0.127 -0.724 RESID 244 (V): 0.127 -0.167 -0.775 1.040 -0.352 0.691 RESID 245 (E): -1.947 0.020 0.339 -0.126 -0.921 0.782 RESID 246 (R): -0.588 0.056 0.512 -0.014 -0.016 0.478 RESID 247 (A): 1.810 -0.071 -0.466 0.449 -0.923 -0.100 RESID 248 (V): ----- 0.601 -1.481 -3.623 1.665 -0.073 RESID 249 (S): 1.425 0.392 -2.150 -2.143 0.990 -0.540 RESID 250 (D): 0.402 -0.179 -0.948 -2.090 -0.168 0.467 RESID 251 (T): 1.066 -0.028 -0.596 -0.269 0.057 0.046 RESID 252 (K): 0.535 0.025 -0.270 -1.004 -0.735 0.033 RESID 253 (K): 3.453 0.345 1.199 -0.482 1.221 0.052 RESID 254 (A): 4.052 0.137 1.733 0.247 0.570 -0.079 RESID 255 (V): -2.480 -0.176 1.617 0.834 -0.392 -0.145 RESID 256 (K): -0.382 0.081 1.650 0.092 0.163 -0.134 RESID 257 (Y): -1.097 -0.090 1.146 0.535 -1.053 -0.367 RESID 258 (Q): 0.569 0.478 1.926 1.457 -2.174 -0.583 RESID 259 (S): 0.831 -0.209 0.399 -0.659 -0.565 0.095 RESID 260 (K): 1.204 0.068 0.672 -0.390 -0.528 0.131 RESID 261 (A): 4.319 -0.233 0.636 1.079 0.265 0.211 RESID 262 (R): 0.553 -0.156 -1.231 1.020 -1.162 -0.153 RESID 263 (R): -1.011 -0.238 0.192 0.481 -0.860 0.104 RESID 264 (K): 0.300 -0.176 -1.121 1.274 0.360 0.103 RESID 265 (K): -3.125 -0.150 -0.568 1.052 0.526 0.207 RESID 266 (I): -1.690 -0.161 -0.187 0.465 -1.309 0.635 RESID 267 (M): 2.081 -0.333 1.010 2.536 -1.246 0.266 RESID 268 (I): 0.934 -0.465 0.170 4.015 -0.650 0.443 RESID 269 (I): -0.405 -0.190 -0.317 0.223 -0.197 -0.230 RESID 270 (I): -1.078 -0.229 -0.536 1.697 0.121 0.620 RESID 271 (C): -2.168 -0.192 0.182 3.559 -0.107 0.665 RESID 272 (C): -3.392 -0.049 -1.000 0.363 -0.520 0.209 RESID 273 (V): 0.266 -0.236 -0.698 -0.203 -0.273 -0.293 RESID 274 (I): -1.438 -0.186 -0.331 0.860 -1.107 0.634 RESID 275 (L): -1.886 0.043 -0.341 -0.193 0.497 -0.317 RESID 276 (G): 1.138 ----- -1.538 0.645 ----- 0.894 RESID 277 (I): -1.106 -0.259 1.329 1.760 -0.648 0.366 RESID 278 (I): 1.210 -0.056 0.974 1.747 1.378 0.152 RESID 279 (I): 1.899 -0.095 -0.438 0.163 -0.093 1.429 RESID 280 (A): 1.161 -0.037 -0.610 0.692 0.515 1.147 RESID 281 (S): -3.400 -0.061 -1.670 -0.076 0.609 0.189 RESID 282 (T): -1.468 0.223 -0.437 -1.077 0.672 -0.178 RESID 283 (I): 1.304 -0.072 -0.396 1.378 0.253 0.525 RESID 284 (G): -1.141 ----- -1.618 0.549 ----- 0.313 RESID 285 (G): -3.704 ----- 0.138 0.672 ----- -0.077 RESID 286 (I): -1.752 -0.067 -1.706 -0.027 -0.199 -0.246 RESID 287 (F): -1.737 0.205 -1.649 -1.366 0.502 -0.368 DATA CS_STAT_INFO N RMS: 1.728 ppm Count: 104 Average Difference: 0.044 +/- 1.736 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 111 Average Difference: -0.018 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 106 Average Difference: 0.232 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 107 Average Difference: -0.072 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 0.718 ppm Count: 103 Average Difference: 0.130 +/- 0.710 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 105 Average Difference: -0.131 +/- 0.418 ppm