REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1x6i_1_B DATA FIRST_RESID 201 DATA SEQUENCE MDINNKARIH WACRRGMREL DISIMPFFEH EYDSLSDDEK RIFIRLLECD DATA SEQUENCE DPDLFNWLMN HGKPADAELE MMVRLIQTRN RERGPVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.358 176.300 0.096 0.000 1.140 201 M CA 0.000 55.347 55.300 0.079 0.000 0.988 201 M CB 0.000 32.644 32.600 0.073 0.000 1.302 202 D N 2.726 123.187 120.400 0.102 0.000 2.435 202 D HA 0.371 5.011 4.640 -0.000 0.000 0.230 202 D C 0.598 176.996 176.300 0.165 0.000 1.215 202 D CA -0.081 53.987 54.000 0.114 0.000 0.947 202 D CB 0.299 41.155 40.800 0.094 0.000 1.048 202 D HN 0.614 nan 8.370 nan 0.000 0.512 203 I N -0.001 120.684 120.570 0.191 0.000 3.883 203 I HA 0.160 4.330 4.170 -0.000 0.000 0.326 203 I C 0.895 177.203 176.117 0.317 0.000 1.283 203 I CA -0.244 61.237 61.300 0.302 0.000 1.161 203 I CB 0.148 38.303 38.000 0.258 0.000 1.012 203 I HN 0.016 nan 8.210 nan 0.000 0.421 204 N N 1.753 120.576 118.700 0.205 0.000 2.388 204 N HA -0.016 4.724 4.740 -0.000 0.000 0.176 204 N C 0.327 175.928 175.510 0.151 0.000 1.062 204 N CA 0.254 53.410 53.050 0.176 0.000 0.895 204 N CB 0.159 38.716 38.487 0.117 0.000 1.018 204 N HN 0.495 nan 8.380 nan 0.000 0.456 205 N N 1.921 120.699 118.700 0.130 0.000 2.739 205 N HA 0.057 4.796 4.740 -0.000 0.000 0.266 205 N C 0.721 176.294 175.510 0.105 0.000 1.168 205 N CA -0.142 52.967 53.050 0.098 0.000 1.055 205 N CB 0.349 38.881 38.487 0.075 0.000 1.393 205 N HN 0.026 nan 8.380 nan 0.000 0.514 206 K N 1.426 121.903 120.400 0.128 0.000 2.211 206 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 206 K C 1.891 178.584 176.600 0.156 0.000 1.050 206 K CA 1.035 57.435 56.287 0.188 0.000 0.945 206 K CB 0.081 32.726 32.500 0.242 0.000 0.732 206 K HN 0.513 nan 8.250 nan 0.000 0.451 207 A N 1.610 124.494 122.820 0.105 0.000 1.902 207 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 207 A C 2.102 179.770 177.584 0.139 0.000 1.181 207 A CA 1.403 53.501 52.037 0.101 0.000 0.623 207 A CB -0.383 18.649 19.000 0.053 0.000 0.818 207 A HN 0.210 nan 8.150 nan 0.000 0.443 208 R N -0.437 120.128 120.500 0.107 0.000 2.090 208 R HA 0.029 4.368 4.340 -0.000 0.000 0.228 208 R C 1.866 178.276 176.300 0.184 0.000 1.110 208 R CA 1.237 57.441 56.100 0.174 0.000 0.973 208 R CB -0.323 30.045 30.300 0.114 0.000 0.869 208 R HN 0.553 nan 8.270 nan 0.000 0.440 209 I N -0.041 120.528 120.570 -0.002 0.000 2.226 209 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 209 I C 2.618 178.426 176.117 -0.515 0.000 1.100 209 I CA 1.319 62.481 61.300 -0.229 0.000 1.374 209 I CB -0.627 37.193 38.000 -0.300 0.000 1.057 209 I HN 0.357 nan 8.210 nan 0.000 0.413 210 H N 0.245 118.924 119.070 -0.651 0.000 2.290 210 H HA -0.308 4.248 4.556 -0.000 0.000 0.298 210 H C 2.193 177.414 175.328 -0.178 0.000 1.087 210 H CA 2.623 58.353 56.048 -0.530 0.000 1.291 210 H CB -0.362 29.328 29.762 -0.120 0.000 1.369 210 H HN 0.535 nan 8.280 nan 0.000 0.492 211 W N 1.830 123.032 121.300 -0.163 0.000 2.338 211 W HA -0.174 4.486 4.660 -0.000 0.000 0.304 211 W C 2.541 178.950 176.519 -0.183 0.000 1.212 211 W CA 2.397 59.653 57.345 -0.149 0.000 1.264 211 W CB -0.597 28.829 29.460 -0.056 0.000 1.142 211 W HN 0.253 nan 8.180 nan 0.000 0.512 212 A N -0.623 121.916 122.820 -0.468 0.000 2.121 212 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 212 A C 1.808 179.076 177.584 -0.526 0.000 1.154 212 A CA 1.530 53.132 52.037 -0.724 0.000 0.679 212 A CB -1.358 17.398 19.000 -0.408 0.000 0.795 212 A HN 0.413 nan 8.150 nan 0.000 0.458 213 C N -0.172 118.873 119.300 -0.424 0.000 2.472 213 C HA 0.109 4.568 4.460 -0.000 0.000 0.278 213 C C 1.225 176.049 174.990 -0.278 0.000 1.447 213 C CA -0.273 58.571 59.018 -0.291 0.000 1.773 213 C CB -1.136 26.480 27.740 -0.207 0.000 1.793 213 C HN 0.318 nan 8.230 nan 0.000 0.544 214 R N 2.471 122.750 120.500 -0.368 0.000 2.308 214 R HA 0.221 4.560 4.340 -0.000 0.000 0.325 214 R C -0.029 176.092 176.300 -0.298 0.000 1.161 214 R CA 0.264 56.193 56.100 -0.286 0.000 1.022 214 R CB 0.148 30.296 30.300 -0.255 0.000 1.091 214 R HN 0.466 nan 8.270 nan 0.000 0.497 215 R N 0.173 120.538 120.500 -0.226 0.000 2.543 215 R HA 0.208 4.548 4.340 -0.000 0.000 0.268 215 R C 1.555 177.747 176.300 -0.180 0.000 1.067 215 R CA -0.292 55.677 56.100 -0.218 0.000 1.142 215 R CB 0.296 30.487 30.300 -0.181 0.000 1.110 215 R HN 0.584 nan 8.270 nan 0.000 0.549 216 G N 0.938 109.637 108.800 -0.168 0.000 2.440 216 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.218 216 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.218 216 G C 0.570 175.388 174.900 -0.137 0.000 1.154 216 G CA 0.309 45.329 45.100 -0.133 0.000 0.767 216 G HN 0.362 nan 8.290 nan 0.000 0.552 217 M N 1.730 121.232 119.600 -0.164 0.000 2.143 217 M HA 0.176 4.655 4.480 -0.000 0.000 0.348 217 M C 1.643 177.817 176.300 -0.210 0.000 1.375 217 M CA -0.389 54.787 55.300 -0.207 0.000 1.124 217 M CB 1.344 33.781 32.600 -0.271 0.000 1.669 217 M HN 0.252 nan 8.290 nan 0.000 0.469 218 R N 1.595 121.983 120.500 -0.185 0.000 2.276 218 R HA -0.081 4.259 4.340 -0.000 0.000 0.203 218 R C 0.483 176.675 176.300 -0.180 0.000 1.017 218 R CA 1.014 57.023 56.100 -0.151 0.000 1.010 218 R CB -0.190 30.046 30.300 -0.106 0.000 0.900 218 R HN 0.568 nan 8.270 nan 0.000 0.469 219 E N 1.530 121.546 120.200 -0.306 0.000 2.219 219 E HA -0.106 4.243 4.350 -0.000 0.000 0.198 219 E C 1.660 178.110 176.600 -0.250 0.000 0.998 219 E CA 1.163 57.317 56.400 -0.411 0.000 0.818 219 E CB -0.168 28.885 29.700 -1.078 0.000 0.741 219 E HN 0.366 nan 8.360 nan 0.000 0.477 220 L N 0.576 121.673 121.223 -0.210 0.000 2.591 220 L HA -0.027 4.313 4.340 -0.000 0.000 0.228 220 L C 1.062 177.924 176.870 -0.013 0.000 1.133 220 L CA 0.080 54.883 54.840 -0.062 0.000 0.880 220 L CB -0.004 42.009 42.059 -0.077 0.000 1.033 220 L HN 0.023 nan 8.230 nan 0.000 0.450 221 D N 0.983 121.363 120.400 -0.034 0.000 2.144 221 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 221 D C 2.151 178.478 176.300 0.045 0.000 0.984 221 D CA 1.428 55.427 54.000 -0.002 0.000 0.834 221 D CB -0.034 40.757 40.800 -0.016 0.000 0.955 221 D HN 0.503 nan 8.370 nan 0.000 0.465 222 I N -1.961 118.640 120.570 0.053 0.000 2.830 222 I HA -0.057 4.112 4.170 -0.000 0.000 0.263 222 I C 1.670 177.853 176.117 0.110 0.000 1.230 222 I CA 0.893 62.239 61.300 0.077 0.000 1.480 222 I CB 0.109 38.152 38.000 0.071 0.000 1.095 222 I HN -0.226 nan 8.210 nan 0.000 0.455 223 S N 0.817 116.590 115.700 0.122 0.000 2.591 223 S HA 0.355 4.824 4.470 -0.000 0.000 0.235 223 S C 1.828 176.552 174.600 0.206 0.000 1.074 223 S CA 0.209 58.499 58.200 0.151 0.000 0.925 223 S CB 0.083 63.366 63.200 0.137 0.000 0.818 223 S HN 0.332 nan 8.310 nan 0.000 0.535 224 I N 1.134 121.818 120.570 0.191 0.000 2.385 224 I HA -0.018 4.151 4.170 -0.000 0.000 0.244 224 I C 2.408 178.749 176.117 0.373 0.000 1.089 224 I CA 0.838 62.302 61.300 0.274 0.000 1.410 224 I CB -0.239 37.856 38.000 0.157 0.000 1.117 224 I HN 0.258 nan 8.210 nan 0.000 0.429 225 M N 2.156 121.899 119.600 0.238 0.000 2.086 225 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 225 M C -0.953 175.555 176.300 0.347 0.000 1.067 225 M CA 2.408 57.857 55.300 0.248 0.000 1.116 225 M CB -1.371 31.289 32.600 0.100 0.000 1.348 225 M HN -0.095 nan 8.290 nan 0.000 0.407 226 P HA -0.115 nan 4.420 nan 0.000 0.217 226 P C 1.513 179.021 177.300 0.348 0.000 1.150 226 P CA 1.156 64.451 63.100 0.325 0.000 0.832 226 P CB -0.449 31.389 31.700 0.231 0.000 0.787 227 F N -0.264 119.812 119.950 0.211 0.000 2.069 227 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 227 F C 2.101 177.985 175.800 0.140 0.000 1.113 227 F CA 1.427 59.526 58.000 0.164 0.000 1.214 227 F CB -0.969 38.132 39.000 0.168 0.000 0.978 227 F HN -0.183 nan 8.300 nan 0.000 0.474 228 F N 1.524 121.596 119.950 0.204 0.000 2.095 228 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 228 F C 2.333 178.120 175.800 -0.022 0.000 1.104 228 F CA 2.337 60.363 58.000 0.044 0.000 1.232 228 F CB -0.796 38.334 39.000 0.217 0.000 0.987 228 F HN 0.083 nan 8.300 nan 0.000 0.475 229 E N -1.336 118.857 120.200 -0.012 0.000 2.153 229 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 229 E C 1.818 178.162 176.600 -0.427 0.000 0.988 229 E CA 1.323 57.599 56.400 -0.206 0.000 0.811 229 E CB -0.253 29.451 29.700 0.007 0.000 0.746 229 E HN 0.615 nan 8.360 nan 0.000 0.466 230 H N -1.073 117.875 119.070 -0.204 0.000 2.750 230 H HA 0.146 4.702 4.556 -0.000 0.000 0.263 230 H C 1.170 176.317 175.328 -0.301 0.000 0.964 230 H CA 0.483 56.412 56.048 -0.199 0.000 1.205 230 H CB 0.937 30.631 29.762 -0.113 0.000 1.454 230 H HN 0.091 nan 8.280 nan 0.000 0.503 231 E N -0.282 119.671 120.200 -0.412 0.000 2.508 231 E HA -0.042 4.307 4.350 -0.000 0.000 0.217 231 E C 1.407 177.671 176.600 -0.560 0.000 0.896 231 E CA -0.143 55.912 56.400 -0.574 0.000 1.118 231 E CB -0.025 29.034 29.700 -1.069 0.000 1.133 231 E HN 0.310 nan 8.360 nan 0.000 0.526 232 Y N 3.104 122.987 120.300 -0.694 0.000 2.165 232 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 232 Y C 1.466 177.175 175.900 -0.319 0.000 1.155 232 Y CA 1.968 59.746 58.100 -0.537 0.000 1.164 232 Y CB 0.117 38.176 38.460 -0.668 0.000 0.978 232 Y HN -0.111 nan 8.280 nan 0.000 0.513 233 D N -0.971 119.280 120.400 -0.249 0.000 2.264 233 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 233 D C 2.301 178.472 176.300 -0.216 0.000 0.966 233 D CA 1.344 55.220 54.000 -0.208 0.000 0.864 233 D CB -0.387 40.336 40.800 -0.128 0.000 0.933 233 D HN 0.483 nan 8.370 nan 0.000 0.499 234 S N -0.418 115.146 115.700 -0.226 0.000 2.522 234 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 234 S C 0.981 175.479 174.600 -0.170 0.000 0.986 234 S CA -0.150 57.948 58.200 -0.170 0.000 0.929 234 S CB -0.258 62.852 63.200 -0.150 0.000 0.769 234 S HN 0.110 nan 8.310 nan 0.000 0.529 235 L N 3.081 124.154 121.223 -0.250 0.000 2.395 235 L HA 0.343 4.683 4.340 -0.000 0.000 0.269 235 L C 1.004 177.773 176.870 -0.169 0.000 1.133 235 L CA -0.635 54.081 54.840 -0.207 0.000 0.812 235 L CB 0.915 42.802 42.059 -0.286 0.000 1.125 235 L HN 0.325 nan 8.230 nan 0.000 0.452 236 S N 0.167 115.810 115.700 -0.095 0.000 2.596 236 S HA 0.032 4.502 4.470 -0.000 0.000 0.260 236 S C 0.590 175.152 174.600 -0.064 0.000 1.336 236 S CA -0.619 57.542 58.200 -0.065 0.000 0.993 236 S CB 0.928 64.110 63.200 -0.030 0.000 0.923 236 S HN 0.599 nan 8.310 nan 0.000 0.567 237 D N 0.636 121.015 120.400 -0.034 0.000 2.117 237 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 237 D C 1.461 177.773 176.300 0.020 0.000 0.987 237 D CA 1.636 55.632 54.000 -0.007 0.000 0.829 237 D CB -0.567 40.239 40.800 0.011 0.000 0.961 237 D HN 0.795 nan 8.370 nan 0.000 0.460 238 D N 0.396 120.808 120.400 0.019 0.000 2.117 238 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 238 D C 1.786 178.119 176.300 0.055 0.000 0.987 238 D CA 0.991 55.013 54.000 0.036 0.000 0.829 238 D CB 0.114 40.929 40.800 0.025 0.000 0.961 238 D HN 0.195 nan 8.370 nan 0.000 0.460 239 E N -0.063 120.162 120.200 0.040 0.000 2.077 239 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 239 E C 2.125 178.801 176.600 0.127 0.000 0.989 239 E CA 0.895 57.338 56.400 0.071 0.000 0.800 239 E CB 0.052 29.774 29.700 0.037 0.000 0.746 239 E HN 0.274 nan 8.360 nan 0.000 0.452 240 K N 0.468 120.905 120.400 0.060 0.000 2.057 240 K HA -0.124 4.195 4.320 -0.000 0.000 0.207 240 K C 2.211 178.990 176.600 0.297 0.000 1.049 240 K CA 1.027 57.404 56.287 0.149 0.000 0.931 240 K CB -0.086 32.411 32.500 -0.005 0.000 0.714 240 K HN 0.020 nan 8.250 nan 0.000 0.440 241 R N 0.541 121.153 120.500 0.187 0.000 2.092 241 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 241 R C 2.304 178.703 176.300 0.165 0.000 1.119 241 R CA 1.164 57.364 56.100 0.167 0.000 0.970 241 R CB -0.286 30.080 30.300 0.109 0.000 0.864 241 R HN 0.205 nan 8.270 nan 0.000 0.440 242 I N -0.219 120.450 120.570 0.164 0.000 2.353 242 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 242 I C 2.115 178.354 176.117 0.203 0.000 1.119 242 I CA 0.917 62.304 61.300 0.146 0.000 1.417 242 I CB -0.231 37.839 38.000 0.116 0.000 1.078 242 I HN 0.051 nan 8.210 nan 0.000 0.421 243 F N 1.763 121.805 119.950 0.153 0.000 2.126 243 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 243 F C 2.259 178.167 175.800 0.180 0.000 1.096 243 F CA 1.688 59.810 58.000 0.204 0.000 1.255 243 F CB -0.252 38.964 39.000 0.361 0.000 0.997 243 F HN -0.092 nan 8.300 nan 0.000 0.479 244 I N -0.204 120.489 120.570 0.204 0.000 2.286 244 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 244 I C 2.628 178.734 176.117 -0.018 0.000 1.115 244 I CA 1.360 62.693 61.300 0.055 0.000 1.392 244 I CB -0.462 37.636 38.000 0.165 0.000 1.065 244 I HN 0.076 nan 8.210 nan 0.000 0.418 245 R N 0.765 121.283 120.500 0.030 0.000 2.081 245 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 245 R C 2.313 178.607 176.300 -0.009 0.000 1.131 245 R CA 1.361 57.472 56.100 0.019 0.000 0.960 245 R CB -0.239 30.087 30.300 0.043 0.000 0.856 245 R HN 0.209 nan 8.270 nan 0.000 0.436 246 L N 0.888 122.092 121.223 -0.033 0.000 2.083 246 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 246 L C 1.799 178.603 176.870 -0.109 0.000 1.083 246 L CA 1.630 56.453 54.840 -0.029 0.000 0.752 246 L CB -0.248 41.788 42.059 -0.038 0.000 0.899 246 L HN 0.245 nan 8.230 nan 0.000 0.433 247 L N -0.675 120.396 121.223 -0.254 0.000 2.275 247 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 247 L C 2.126 178.895 176.870 -0.167 0.000 1.119 247 L CA 0.614 55.290 54.840 -0.273 0.000 0.790 247 L CB -0.603 41.235 42.059 -0.368 0.000 0.919 247 L HN 0.315 nan 8.230 nan 0.000 0.443 248 E N -0.517 119.623 120.200 -0.100 0.000 2.481 248 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 248 E C 0.825 177.399 176.600 -0.043 0.000 1.047 248 E CA 0.056 56.419 56.400 -0.061 0.000 0.867 248 E CB -0.141 29.545 29.700 -0.023 0.000 0.858 248 E HN 0.438 nan 8.360 nan 0.000 0.513 249 C N 2.458 121.741 119.300 -0.028 0.000 2.700 249 C HA 0.086 4.546 4.460 -0.000 0.000 0.397 249 C C 0.820 175.753 174.990 -0.095 0.000 1.301 249 C CA -0.871 58.135 59.018 -0.020 0.000 2.219 249 C CB 0.155 27.929 27.740 0.058 0.000 2.699 249 C HN 0.268 nan 8.230 nan 0.000 0.669 250 D N 1.494 121.819 120.400 -0.124 0.000 2.372 250 D HA 0.061 4.701 4.640 -0.000 0.000 0.243 250 D C 0.652 176.837 176.300 -0.192 0.000 1.121 250 D CA -0.017 53.897 54.000 -0.143 0.000 0.898 250 D CB 0.512 41.236 40.800 -0.125 0.000 1.202 250 D HN 0.487 nan 8.370 nan 0.000 0.428 251 D N 1.335 121.641 120.400 -0.157 0.000 2.117 251 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 251 D C -0.792 175.424 176.300 -0.140 0.000 0.987 251 D CA 1.072 54.983 54.000 -0.149 0.000 0.829 251 D CB -1.084 39.632 40.800 -0.139 0.000 0.961 251 D HN 0.341 nan 8.370 nan 0.000 0.460 252 P HA -0.089 nan 4.420 nan 0.000 0.216 252 P C 0.963 178.119 177.300 -0.240 0.000 1.150 252 P CA 1.189 64.223 63.100 -0.111 0.000 0.837 252 P CB 0.127 31.768 31.700 -0.098 0.000 0.786 253 D N -0.904 119.230 120.400 -0.444 0.000 2.097 253 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 253 D C 2.084 177.664 176.300 -1.200 0.000 0.984 253 D CA 0.968 54.370 54.000 -0.996 0.000 0.826 253 D CB -0.689 39.384 40.800 -1.211 0.000 0.973 253 D HN 0.140 nan 8.370 nan 0.000 0.460 254 L N -0.029 120.807 121.223 -0.646 0.000 2.042 254 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 254 L C 2.431 179.278 176.870 -0.037 0.000 1.076 254 L CA 0.865 55.563 54.840 -0.237 0.000 0.749 254 L CB -0.409 41.600 42.059 -0.084 0.000 0.893 254 L HN -0.013 nan 8.230 nan 0.000 0.432 255 F N 1.268 121.094 119.950 -0.207 0.000 2.146 255 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 255 F C 2.414 178.169 175.800 -0.075 0.000 1.096 255 F CA 1.302 59.235 58.000 -0.111 0.000 1.275 255 F CB -0.482 38.452 39.000 -0.111 0.000 1.008 255 F HN 0.083 nan 8.300 nan 0.000 0.480 256 N N 0.005 118.590 118.700 -0.193 0.000 2.069 256 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 256 N C 1.874 177.396 175.510 0.020 0.000 1.031 256 N CA 1.799 54.758 53.050 -0.152 0.000 0.852 256 N CB -0.832 37.611 38.487 -0.075 0.000 1.018 256 N HN 0.349 nan 8.380 nan 0.000 0.423 257 W N 1.367 122.651 121.300 -0.027 0.000 2.381 257 W HA 0.085 4.745 4.660 -0.000 0.000 0.301 257 W C 2.172 178.662 176.519 -0.047 0.000 1.205 257 W CA 0.100 57.426 57.345 -0.031 0.000 1.285 257 W CB -1.211 28.237 29.460 -0.019 0.000 1.133 257 W HN 0.074 nan 8.180 nan 0.000 0.521 258 L N 0.294 121.620 121.223 0.170 0.000 2.201 258 L HA -0.153 4.186 4.340 -0.000 0.000 0.212 258 L C 2.308 179.178 176.870 0.001 0.000 1.105 258 L CA 1.325 56.218 54.840 0.088 0.000 0.775 258 L CB -0.616 41.512 42.059 0.114 0.000 0.913 258 L HN -0.020 nan 8.230 nan 0.000 0.440 259 M N -2.295 117.241 119.600 -0.108 0.000 2.453 259 M HA 0.224 4.704 4.480 -0.000 0.000 0.239 259 M C 0.015 176.289 176.300 -0.044 0.000 1.151 259 M CA 0.321 55.534 55.300 -0.145 0.000 0.989 259 M CB 0.317 32.692 32.600 -0.375 0.000 1.548 259 M HN 0.083 nan 8.290 nan 0.000 0.479 260 N N 1.304 120.017 118.700 0.022 0.000 2.741 260 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 260 N C -0.595 174.952 175.510 0.062 0.000 1.115 260 N CA 0.787 53.863 53.050 0.043 0.000 0.724 260 N CB -2.207 36.288 38.487 0.015 0.000 1.090 260 N HN 0.730 nan 8.380 nan 0.000 0.558 261 H N 1.029 120.092 119.070 -0.011 0.000 3.092 261 H HA 0.344 4.900 4.556 -0.000 0.000 0.263 261 H C 1.453 176.831 175.328 0.084 0.000 1.611 261 H CA 1.171 57.218 56.048 -0.001 0.000 1.457 261 H CB -0.460 29.268 29.762 -0.057 0.000 1.731 261 H HN 0.535 nan 8.280 nan 0.000 0.532 262 G N 3.625 112.336 108.800 -0.147 0.000 2.601 262 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.252 262 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.252 262 G C -0.800 174.138 174.900 0.064 0.000 1.294 262 G CA 0.226 45.289 45.100 -0.060 0.000 0.912 262 G HN 0.826 nan 8.290 nan 0.000 0.574 263 K N -1.529 118.873 120.400 0.002 0.000 2.578 263 K HA 0.664 4.984 4.320 -0.000 0.000 0.287 263 K C -3.402 172.810 176.600 -0.646 0.000 1.010 263 K CA -1.648 54.432 56.287 -0.344 0.000 0.889 263 K CB 1.726 34.075 32.500 -0.252 0.000 1.514 263 K HN 0.476 nan 8.250 nan 0.000 0.424 264 P HA 0.096 nan 4.420 nan 0.000 0.271 264 P C 0.051 177.113 177.300 -0.397 0.000 1.216 264 P CA -0.252 62.261 63.100 -0.978 0.000 0.776 264 P CB 1.149 32.106 31.700 -1.238 0.000 0.881 265 A N 2.206 124.909 122.820 -0.196 0.000 2.019 265 A HA -0.119 4.200 4.320 -0.000 0.000 0.219 265 A C 1.090 178.603 177.584 -0.118 0.000 1.164 265 A CA 1.145 53.115 52.037 -0.110 0.000 0.644 265 A CB -0.780 18.196 19.000 -0.039 0.000 0.805 265 A HN 0.572 nan 8.150 nan 0.000 0.449 266 D N -0.038 120.275 120.400 -0.145 0.000 2.325 266 D HA 0.435 5.074 4.640 -0.000 0.000 0.251 266 D C 1.163 177.378 176.300 -0.141 0.000 1.196 266 D CA 0.528 54.459 54.000 -0.115 0.000 0.866 266 D CB 1.385 42.129 40.800 -0.093 0.000 1.101 266 D HN 0.139 nan 8.370 nan 0.000 0.476 267 A N 4.624 127.385 122.820 -0.099 0.000 1.969 267 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 267 A C 1.880 179.414 177.584 -0.084 0.000 1.169 267 A CA 1.131 53.111 52.037 -0.095 0.000 0.635 267 A CB -0.223 18.738 19.000 -0.065 0.000 0.810 267 A HN 0.732 nan 8.150 nan 0.000 0.445 268 E N -0.050 120.113 120.200 -0.061 0.000 2.051 268 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 268 E C 1.921 178.490 176.600 -0.052 0.000 0.991 268 E CA 1.278 57.655 56.400 -0.038 0.000 0.799 268 E CB -0.311 29.382 29.700 -0.012 0.000 0.748 268 E HN 0.641 nan 8.360 nan 0.000 0.449 269 L N 0.822 121.989 121.223 -0.093 0.000 2.046 269 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 269 L C 2.707 179.454 176.870 -0.204 0.000 1.077 269 L CA 1.227 55.986 54.840 -0.136 0.000 0.747 269 L CB -0.489 41.447 42.059 -0.204 0.000 0.896 269 L HN 0.212 nan 8.230 nan 0.000 0.432 270 E N 0.360 120.409 120.200 -0.251 0.000 2.058 270 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 270 E C 2.263 178.784 176.600 -0.132 0.000 0.997 270 E CA 1.476 57.730 56.400 -0.243 0.000 0.801 270 E CB 0.082 29.654 29.700 -0.214 0.000 0.746 270 E HN 0.303 nan 8.360 nan 0.000 0.450 271 M N -0.159 119.389 119.600 -0.087 0.000 2.319 271 M HA -0.053 4.426 4.480 -0.000 0.000 0.265 271 M C 2.148 178.437 176.300 -0.020 0.000 1.068 271 M CA 0.954 56.227 55.300 -0.045 0.000 1.118 271 M CB -0.787 31.796 32.600 -0.028 0.000 1.395 271 M HN 0.276 nan 8.290 nan 0.000 0.435 272 M N 0.429 120.022 119.600 -0.012 0.000 2.156 272 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 272 M C 1.996 178.283 176.300 -0.022 0.000 1.067 272 M CA 1.474 56.789 55.300 0.024 0.000 1.131 272 M CB -0.756 31.894 32.600 0.083 0.000 1.368 272 M HN 0.008 nan 8.290 nan 0.000 0.416 273 V N 0.540 120.434 119.914 -0.032 0.000 2.282 273 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 273 V C 2.434 178.506 176.094 -0.037 0.000 1.057 273 V CA 2.236 64.522 62.300 -0.023 0.000 1.032 273 V CB -0.769 31.051 31.823 -0.004 0.000 0.645 273 V HN 0.484 nan 8.190 nan 0.000 0.447 274 R N -0.815 119.663 120.500 -0.036 0.000 2.115 274 R HA -0.119 4.220 4.340 -0.000 0.000 0.230 274 R C 2.184 178.481 176.300 -0.004 0.000 1.111 274 R CA 1.256 57.344 56.100 -0.020 0.000 0.976 274 R CB -0.449 29.837 30.300 -0.024 0.000 0.870 274 R HN 0.372 nan 8.270 nan 0.000 0.445 275 L N 1.035 122.257 121.223 -0.002 0.000 2.056 275 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 275 L C 1.904 178.797 176.870 0.039 0.000 1.078 275 L CA 1.552 56.419 54.840 0.046 0.000 0.749 275 L CB -0.216 41.894 42.059 0.086 0.000 0.901 275 L HN 0.106 nan 8.230 nan 0.000 0.433 276 I N -0.805 119.655 120.570 -0.184 0.000 2.163 276 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 276 I C 2.524 178.624 176.117 -0.028 0.000 1.085 276 I CA 1.500 62.571 61.300 -0.383 0.000 1.347 276 I CB -0.371 37.292 38.000 -0.562 0.000 1.044 276 I HN 0.397 nan 8.210 nan 0.000 0.408 277 Q N -0.011 119.782 119.800 -0.012 0.000 2.030 277 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 277 Q C 2.268 178.302 176.000 0.057 0.000 0.986 277 Q CA 2.346 58.168 55.803 0.032 0.000 0.843 277 Q CB -0.387 28.363 28.738 0.020 0.000 0.904 277 Q HN 0.493 nan 8.270 nan 0.000 0.420 278 T N 0.749 115.338 114.554 0.057 0.000 2.708 278 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 278 T C 1.755 176.508 174.700 0.088 0.000 1.037 278 T CA 1.023 63.160 62.100 0.062 0.000 1.146 278 T CB -0.071 68.831 68.868 0.057 0.000 0.865 278 T HN 0.162 nan 8.240 nan 0.000 0.435 279 R N 1.457 122.046 120.500 0.148 0.000 2.081 279 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 279 R C 2.202 178.588 176.300 0.143 0.000 1.131 279 R CA 0.989 57.189 56.100 0.167 0.000 0.960 279 R CB -0.977 29.496 30.300 0.289 0.000 0.856 279 R HN 0.389 nan 8.270 nan 0.000 0.436 280 N N 0.732 119.536 118.700 0.173 0.000 2.120 280 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 280 N C 1.773 177.326 175.510 0.071 0.000 1.024 280 N CA 0.871 53.998 53.050 0.130 0.000 0.852 280 N CB -0.288 38.284 38.487 0.143 0.000 1.003 280 N HN 0.214 nan 8.380 nan 0.000 0.424 281 R N 1.179 121.717 120.500 0.062 0.000 2.080 281 R HA -0.070 4.270 4.340 -0.000 0.000 0.236 281 R C 1.582 177.899 176.300 0.028 0.000 1.137 281 R CA 1.453 57.577 56.100 0.040 0.000 0.943 281 R CB -0.053 30.268 30.300 0.035 0.000 0.846 281 R HN 0.350 nan 8.270 nan 0.000 0.431 282 E N -0.657 119.561 120.200 0.030 0.000 2.265 282 E HA -0.198 4.151 4.350 -0.000 0.000 0.196 282 E C 2.035 178.636 176.600 0.002 0.000 0.996 282 E CA 0.763 57.173 56.400 0.017 0.000 0.832 282 E CB 0.031 29.744 29.700 0.021 0.000 0.756 282 E HN 0.246 nan 8.360 nan 0.000 0.491 283 R N 0.527 121.026 120.500 -0.003 0.000 2.206 283 R HA 0.053 4.393 4.340 -0.000 0.000 0.198 283 R C 1.098 177.369 176.300 -0.048 0.000 0.986 283 R CA 0.423 56.498 56.100 -0.042 0.000 1.029 283 R CB 0.255 30.511 30.300 -0.073 0.000 0.966 283 R HN 0.046 nan 8.270 nan 0.000 0.487 284 G N 1.217 110.005 108.800 -0.019 0.000 2.621 284 G HA2 0.297 4.257 3.960 -0.000 0.000 0.271 284 G HA3 0.297 4.257 3.960 -0.000 0.000 0.271 284 G C -2.342 172.553 174.900 -0.008 0.000 1.236 284 G CA -0.975 44.117 45.100 -0.013 0.000 0.958 284 G HN 0.105 nan 8.290 nan 0.000 0.512 285 P HA 0.272 nan 4.420 nan 0.000 0.271 285 P C -0.509 176.793 177.300 0.004 0.000 1.216 285 P CA -0.432 62.668 63.100 -0.000 0.000 0.771 285 P CB 1.247 32.949 31.700 0.004 0.000 0.864 286 V N 2.899 122.815 119.914 0.003 0.000 2.353 286 V HA 0.482 4.602 4.120 -0.000 0.000 0.264 286 V C 0.701 176.798 176.094 0.005 0.000 1.049 286 V CA -0.170 62.132 62.300 0.004 0.000 0.896 286 V CB 0.087 31.912 31.823 0.003 0.000 1.025 286 V HN 0.739 nan 8.190 nan 0.000 0.475 287 A N 0.000 122.824 122.820 0.007 0.000 2.254 287 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 287 A CA 0.000 52.041 52.037 0.007 0.000 0.836 287 A CB 0.000 19.005 19.000 0.009 0.000 0.831 287 A HN 0.000 nan 8.150 nan 0.000 0.486