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 2nl9_1_A DATA FIRST_RESID 172 DATA SEQUENCE DDLYRQSLEI ISRYLREQAT GSXXXXXXXX XGAAGRRALE TLRRVGDGVQ DATA SEQUENCE RNHETAFQGX LRKLDIKNED DVKSLSRVXI HVFSDGVTNW GRIVTLISFG DATA SEQUENCE AFVAKHLKTI NQESCIEPLA ESITDVLVRT KRDWLVKQRG WDGFVEFFHV DATA SEQUENCE E 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 172 D HA 0.000 nan 4.640 nan 0.000 0.175 172 D C 0.000 176.384 176.300 0.140 0.000 2.045 172 D CA 0.000 54.056 54.000 0.093 0.000 0.868 172 D CB 0.000 40.850 40.800 0.084 0.000 0.688 173 D N 1.118 121.585 120.400 0.112 0.000 2.117 173 D HA -0.137 4.504 4.640 0.001 0.000 0.197 173 D C 2.023 178.410 176.300 0.146 0.000 0.987 173 D CA 0.579 54.647 54.000 0.112 0.000 0.829 173 D CB 0.341 41.193 40.800 0.086 0.000 0.961 173 D HN 0.370 nan 8.370 nan 0.000 0.460 174 L N -0.142 121.179 121.223 0.163 0.000 2.017 174 L HA -0.169 4.172 4.340 0.001 0.000 0.208 174 L C 2.227 179.232 176.870 0.224 0.000 1.073 174 L CA 1.554 56.513 54.840 0.198 0.000 0.745 174 L CB -0.962 41.201 42.059 0.173 0.000 0.894 174 L HN 0.044 nan 8.230 nan 0.000 0.432 175 Y N 0.312 120.684 120.300 0.119 0.000 2.145 175 Y HA -0.291 4.260 4.550 0.001 0.000 0.286 175 Y C 2.959 178.923 175.900 0.107 0.000 1.145 175 Y CA 2.350 60.518 58.100 0.114 0.000 1.148 175 Y CB -0.171 38.336 38.460 0.077 0.000 0.981 175 Y HN 0.221 nan 8.280 nan 0.000 0.507 176 R N 0.313 120.976 120.500 0.271 0.000 2.073 176 R HA -0.247 4.094 4.340 0.001 0.000 0.234 176 R C 2.432 178.767 176.300 0.058 0.000 1.134 176 R CA 1.976 58.178 56.100 0.170 0.000 0.952 176 R CB -0.487 29.898 30.300 0.143 0.000 0.850 176 R HN 0.540 nan 8.270 nan 0.000 0.433 177 Q N 0.023 119.863 119.800 0.065 0.000 2.084 177 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 177 Q C 1.874 177.825 176.000 -0.083 0.000 0.978 177 Q CA 2.256 58.059 55.803 0.001 0.000 0.844 177 Q CB 0.024 28.802 28.738 0.066 0.000 0.898 177 Q HN 0.329 nan 8.270 nan 0.000 0.426 178 S N 0.746 116.487 115.700 0.069 0.000 2.368 178 S HA -0.139 4.332 4.470 0.001 0.000 0.224 178 S C 1.755 176.311 174.600 -0.074 0.000 1.029 178 S CA 1.053 59.339 58.200 0.142 0.000 0.988 178 S CB -0.325 63.074 63.200 0.332 0.000 0.838 178 S HN 0.386 nan 8.310 nan 0.000 0.462 179 L N 2.066 123.194 121.223 -0.159 0.000 2.083 179 L HA -0.036 4.305 4.340 0.001 0.000 0.209 179 L C 2.220 179.041 176.870 -0.082 0.000 1.083 179 L CA 1.846 56.599 54.840 -0.146 0.000 0.752 179 L CB -0.687 41.293 42.059 -0.131 0.000 0.899 179 L HN 0.321 nan 8.230 nan 0.000 0.433 180 E N -0.346 119.802 120.200 -0.088 0.000 2.051 180 E HA -0.237 4.114 4.350 0.001 0.000 0.192 180 E C 2.204 178.726 176.600 -0.130 0.000 0.991 180 E CA 1.944 58.293 56.400 -0.084 0.000 0.799 180 E CB -0.246 29.407 29.700 -0.078 0.000 0.748 180 E HN 0.609 nan 8.360 nan 0.000 0.449 181 I N 0.562 120.980 120.570 -0.253 0.000 2.179 181 I HA -0.269 3.902 4.170 0.001 0.000 0.242 181 I C 2.365 178.372 176.117 -0.184 0.000 1.088 181 I CA 1.045 62.139 61.300 -0.345 0.000 1.357 181 I CB -0.200 37.304 38.000 -0.826 0.000 1.051 181 I HN 0.218 nan 8.210 nan 0.000 0.409 182 I N -0.143 120.349 120.570 -0.130 0.000 2.252 182 I HA -0.232 3.939 4.170 0.001 0.000 0.245 182 I C 2.600 178.755 176.117 0.064 0.000 1.102 182 I CA 1.085 62.401 61.300 0.027 0.000 1.385 182 I CB -0.267 37.778 38.000 0.074 0.000 1.064 182 I HN 0.127 nan 8.210 nan 0.000 0.414 183 S N 0.496 116.204 115.700 0.013 0.000 2.356 183 S HA -0.145 4.326 4.470 0.001 0.000 0.223 183 S C 2.074 176.685 174.600 0.018 0.000 1.032 183 S CA 1.202 59.411 58.200 0.015 0.000 1.005 183 S CB -0.250 62.952 63.200 0.003 0.000 0.867 183 S HN 0.356 nan 8.310 nan 0.000 0.449 184 R N -0.405 120.103 120.500 0.014 0.000 2.073 184 R HA -0.108 4.232 4.340 0.001 0.000 0.234 184 R C 2.265 178.606 176.300 0.068 0.000 1.134 184 R CA 1.592 57.705 56.100 0.022 0.000 0.952 184 R CB -0.540 29.762 30.300 0.004 0.000 0.850 184 R HN 0.458 nan 8.270 nan 0.000 0.433 185 Y N 1.484 121.764 120.300 -0.033 0.000 2.145 185 Y HA -0.219 4.332 4.550 0.001 0.000 0.286 185 Y C 1.959 177.868 175.900 0.014 0.000 1.145 185 Y CA 1.331 59.429 58.100 -0.003 0.000 1.148 185 Y CB -0.403 38.061 38.460 0.007 0.000 0.981 185 Y HN -0.095 nan 8.280 nan 0.000 0.507 186 L N 0.462 121.649 121.223 -0.060 0.000 2.042 186 L HA -0.203 4.138 4.340 0.001 0.000 0.210 186 L C 2.751 179.536 176.870 -0.142 0.000 1.076 186 L CA 2.045 56.798 54.840 -0.145 0.000 0.749 186 L CB -0.955 41.089 42.059 -0.026 0.000 0.893 186 L HN 0.171 nan 8.230 nan 0.000 0.432 187 R N -0.405 120.048 120.500 -0.077 0.000 2.081 187 R HA -0.173 4.167 4.340 0.001 0.000 0.235 187 R C 2.172 178.424 176.300 -0.080 0.000 1.131 187 R CA 1.564 57.626 56.100 -0.064 0.000 0.960 187 R CB -0.077 30.203 30.300 -0.033 0.000 0.856 187 R HN 0.452 nan 8.270 nan 0.000 0.436 188 E N -0.289 119.860 120.200 -0.085 0.000 2.077 188 E HA -0.205 4.146 4.350 0.001 0.000 0.193 188 E C 2.199 178.729 176.600 -0.118 0.000 0.989 188 E CA 0.953 57.309 56.400 -0.073 0.000 0.800 188 E CB 0.066 29.749 29.700 -0.028 0.000 0.746 188 E HN 0.334 nan 8.360 nan 0.000 0.452 189 Q N -0.033 119.630 119.800 -0.227 0.000 2.084 189 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 189 Q C 2.141 178.056 176.000 -0.143 0.000 0.978 189 Q CA 1.442 57.107 55.803 -0.230 0.000 0.844 189 Q CB -0.268 28.231 28.738 -0.398 0.000 0.898 189 Q HN 0.250 nan 8.270 nan 0.000 0.426 190 A N 0.572 123.311 122.820 -0.135 0.000 1.970 190 A HA -0.090 4.231 4.320 0.001 0.000 0.216 190 A C 2.153 179.686 177.584 -0.085 0.000 1.170 190 A CA 1.863 53.835 52.037 -0.108 0.000 0.645 190 A CB -0.390 18.550 19.000 -0.099 0.000 0.816 190 A HN 0.495 nan 8.150 nan 0.000 0.447 191 T N -5.493 109.017 114.554 -0.073 0.000 3.037 191 T HA 0.415 4.766 4.350 0.001 0.000 0.251 191 T C 1.616 176.288 174.700 -0.046 0.000 1.079 191 T CA 1.117 63.184 62.100 -0.055 0.000 1.067 191 T CB 0.358 69.199 68.868 -0.045 0.000 0.948 191 T HN 1.588 nan 8.240 nan 0.000 0.496 192 G N 1.899 110.670 108.800 -0.049 0.000 2.708 192 G HA2 -0.357 3.604 3.960 0.001 0.000 0.229 192 G HA3 -0.357 3.604 3.960 0.001 0.000 0.229 192 G C 0.733 175.618 174.900 -0.024 0.000 1.236 192 G CA 0.683 45.763 45.100 -0.033 0.000 0.749 192 G HN 1.399 nan 8.290 nan 0.000 0.515 204 A N 0.619 123.440 122.820 0.002 0.000 2.019 204 A HA 0.388 4.709 4.320 0.001 0.000 0.219 204 A C 2.672 180.261 177.584 0.009 0.000 1.164 204 A CA 2.727 54.767 52.037 0.005 0.000 0.644 204 A CB -0.873 18.132 19.000 0.009 0.000 0.805 204 A HN 1.620 nan 8.150 nan 0.000 0.449 205 A N -0.316 122.513 122.820 0.015 0.000 1.877 205 A HA 0.117 4.438 4.320 0.001 0.000 0.216 205 A C 2.424 180.013 177.584 0.008 0.000 1.186 205 A CA 1.900 53.955 52.037 0.030 0.000 0.620 205 A CB -1.404 17.625 19.000 0.048 0.000 0.822 205 A HN 0.714 nan 8.150 nan 0.000 0.443 206 G N -0.710 108.070 108.800 -0.034 0.000 2.418 206 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 206 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 206 G C 1.738 176.577 174.900 -0.102 0.000 1.158 206 G CA 1.092 46.121 45.100 -0.119 0.000 0.771 206 G HN 0.573 nan 8.290 nan 0.000 0.545 207 R N 0.240 120.711 120.500 -0.048 0.000 2.081 207 R HA -0.023 4.317 4.340 0.001 0.000 0.235 207 R C 2.744 179.040 176.300 -0.008 0.000 1.131 207 R CA 1.298 57.381 56.100 -0.029 0.000 0.960 207 R CB -0.190 30.103 30.300 -0.011 0.000 0.856 207 R HN 0.281 nan 8.270 nan 0.000 0.436 208 R N -0.178 120.330 120.500 0.013 0.000 2.092 208 R HA -0.022 4.318 4.340 0.001 0.000 0.231 208 R C 2.329 178.676 176.300 0.079 0.000 1.119 208 R CA 1.299 57.425 56.100 0.045 0.000 0.970 208 R CB -0.313 30.020 30.300 0.055 0.000 0.864 208 R HN 0.263 nan 8.270 nan 0.000 0.440 209 A N 1.124 123.989 122.820 0.074 0.000 1.902 209 A HA -0.160 4.161 4.320 0.001 0.000 0.217 209 A C 2.047 179.670 177.584 0.066 0.000 1.181 209 A CA 1.180 53.306 52.037 0.149 0.000 0.623 209 A CB -0.488 18.469 19.000 -0.071 0.000 0.818 209 A HN 0.238 nan 8.150 nan 0.000 0.443 210 L N 0.110 121.290 121.223 -0.072 0.000 2.093 210 L HA -0.105 4.236 4.340 0.001 0.000 0.208 210 L C 2.114 178.984 176.870 -0.001 0.000 1.085 210 L CA 2.289 57.084 54.840 -0.075 0.000 0.755 210 L CB -0.730 41.283 42.059 -0.075 0.000 0.904 210 L HN 0.526 nan 8.230 nan 0.000 0.435 211 E N -1.210 119.002 120.200 0.020 0.000 2.077 211 E HA -0.194 4.157 4.350 0.001 0.000 0.193 211 E C 1.920 178.534 176.600 0.024 0.000 0.989 211 E CA 1.764 58.179 56.400 0.026 0.000 0.800 211 E CB -0.203 29.512 29.700 0.025 0.000 0.746 211 E HN 0.512 nan 8.360 nan 0.000 0.452 212 T N 1.494 116.082 114.554 0.058 0.000 2.746 212 T HA -0.141 4.210 4.350 0.001 0.000 0.267 212 T C 1.794 176.499 174.700 0.008 0.000 1.039 212 T CA 0.798 62.903 62.100 0.009 0.000 1.142 212 T CB -0.183 68.674 68.868 -0.017 0.000 0.866 212 T HN 0.032 nan 8.240 nan 0.000 0.444 213 L N 1.275 122.587 121.223 0.148 0.000 2.056 213 L HA 0.049 4.390 4.340 0.001 0.000 0.207 213 L C 2.418 179.087 176.870 -0.335 0.000 1.078 213 L CA 1.600 56.428 54.840 -0.021 0.000 0.749 213 L CB -0.499 41.433 42.059 -0.211 0.000 0.901 213 L HN 0.061 nan 8.230 nan 0.000 0.433 214 R N -0.740 119.662 120.500 -0.164 0.000 2.083 214 R HA -0.215 4.126 4.340 0.001 0.000 0.237 214 R C 2.454 178.772 176.300 0.030 0.000 1.137 214 R CA 1.964 58.086 56.100 0.037 0.000 0.951 214 R CB -0.478 29.887 30.300 0.108 0.000 0.851 214 R HN 0.386 nan 8.270 nan 0.000 0.434 215 R N 0.858 121.344 120.500 -0.023 0.000 2.061 215 R HA -0.119 4.222 4.340 0.001 0.000 0.230 215 R C 2.266 178.526 176.300 -0.066 0.000 1.140 215 R CA 2.025 58.106 56.100 -0.032 0.000 0.940 215 R CB -0.220 30.048 30.300 -0.053 0.000 0.839 215 R HN 0.265 nan 8.270 nan 0.000 0.429 216 V N -1.764 118.053 119.914 -0.162 0.000 2.788 216 V HA 0.198 4.319 4.120 0.001 0.000 0.251 216 V C 2.054 178.077 176.094 -0.118 0.000 1.068 216 V CA 1.454 63.612 62.300 -0.236 0.000 1.090 216 V CB -0.773 30.651 31.823 -0.665 0.000 0.710 216 V HN 0.437 nan 8.190 nan 0.000 0.467 217 G N 0.600 109.348 108.800 -0.087 0.000 2.421 217 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 217 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 217 G C 1.144 176.173 174.900 0.216 0.000 1.171 217 G CA 1.160 46.297 45.100 0.062 0.000 0.775 217 G HN 0.534 nan 8.290 nan 0.000 0.543 218 D N 0.644 121.160 120.400 0.193 0.000 2.117 218 D HA -0.039 4.602 4.640 0.001 0.000 0.197 218 D C 2.653 178.994 176.300 0.068 0.000 0.987 218 D CA 1.252 55.346 54.000 0.156 0.000 0.829 218 D CB -0.882 39.996 40.800 0.130 0.000 0.961 218 D HN 0.285 nan 8.370 nan 0.000 0.460 219 G N 0.672 109.492 108.800 0.034 0.000 2.476 219 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 219 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 219 G C 1.735 176.655 174.900 0.033 0.000 1.164 219 G CA 0.918 46.026 45.100 0.013 0.000 0.768 219 G HN 0.322 nan 8.290 nan 0.000 0.560 220 V N 0.260 120.215 119.914 0.069 0.000 2.759 220 V HA -0.118 4.003 4.120 0.001 0.000 0.256 220 V C 2.687 178.818 176.094 0.062 0.000 1.080 220 V CA 2.263 64.645 62.300 0.137 0.000 1.101 220 V CB -0.218 31.713 31.823 0.179 0.000 0.698 220 V HN 0.518 nan 8.190 nan 0.000 0.477 221 Q N -0.314 119.420 119.800 -0.110 0.000 2.230 221 Q HA -0.026 4.314 4.340 0.001 0.000 0.202 221 Q C 0.887 176.712 176.000 -0.293 0.000 0.963 221 Q CA 0.451 55.988 55.803 -0.444 0.000 0.866 221 Q CB -0.001 28.569 28.738 -0.280 0.000 0.931 221 Q HN 0.562 nan 8.270 nan 0.000 0.452 222 R N 1.807 122.216 120.500 -0.151 0.000 2.449 222 R HA -0.026 4.315 4.340 0.001 0.000 0.296 222 R C 0.107 176.222 176.300 -0.309 0.000 1.047 222 R CA 0.188 56.190 56.100 -0.164 0.000 1.018 222 R CB 0.272 30.517 30.300 -0.091 0.000 0.962 222 R HN 0.294 nan 8.270 nan 0.000 0.428 223 N N 0.577 119.092 118.700 -0.309 0.000 2.946 223 N HA -0.206 4.535 4.740 0.001 0.000 0.207 223 N C -0.024 175.196 175.510 -0.484 0.000 0.906 223 N CA 1.857 54.659 53.050 -0.413 0.000 1.035 223 N CB -1.022 37.157 38.487 -0.515 0.000 0.998 223 N HN 0.742 nan 8.380 nan 0.000 0.595 224 H N 0.178 119.136 119.070 -0.188 0.000 2.505 224 H HA 0.277 4.834 4.556 0.001 0.000 0.286 224 H C 1.037 176.190 175.328 -0.292 0.000 1.072 224 H CA -0.100 55.819 56.048 -0.215 0.000 1.141 224 H CB 0.500 30.098 29.762 -0.274 0.000 1.550 224 H HN 0.226 nan 8.280 nan 0.000 0.547 225 E N 0.098 120.192 120.200 -0.176 0.000 2.077 225 E HA -0.140 4.211 4.350 0.001 0.000 0.193 225 E C 1.833 178.431 176.600 -0.004 0.000 0.989 225 E CA 1.817 58.143 56.400 -0.124 0.000 0.800 225 E CB -0.077 29.602 29.700 -0.036 0.000 0.746 225 E HN 0.299 nan 8.360 nan 0.000 0.452 226 T N 0.394 114.962 114.554 0.024 0.000 2.777 226 T HA -0.126 4.224 4.350 0.001 0.000 0.266 226 T C 1.944 176.692 174.700 0.080 0.000 1.040 226 T CA 1.228 63.364 62.100 0.059 0.000 1.141 226 T CB -0.363 68.529 68.868 0.041 0.000 0.868 226 T HN 0.296 nan 8.240 nan 0.000 0.444 227 A N 1.092 123.972 122.820 0.100 0.000 1.883 227 A HA -0.044 4.277 4.320 0.001 0.000 0.217 227 A C 1.960 179.627 177.584 0.138 0.000 1.186 227 A CA 1.386 53.494 52.037 0.119 0.000 0.624 227 A CB -0.951 18.152 19.000 0.172 0.000 0.822 227 A HN 0.413 nan 8.150 nan 0.000 0.444 228 F N -0.268 119.559 119.950 -0.205 0.000 2.134 228 F HA -0.138 4.390 4.527 0.001 0.000 0.299 228 F C 2.576 178.259 175.800 -0.195 0.000 1.097 228 F CA 1.643 59.407 58.000 -0.393 0.000 1.264 228 F CB -0.895 37.488 39.000 -1.028 0.000 1.001 228 F HN 0.287 nan 8.300 nan 0.000 0.479 229 Q N 0.677 120.554 119.800 0.129 0.000 2.084 229 Q HA 0.020 4.361 4.340 0.001 0.000 0.202 229 Q C 1.561 177.686 176.000 0.208 0.000 0.978 229 Q CA 1.201 57.204 55.803 0.333 0.000 0.844 229 Q CB -0.963 27.950 28.738 0.292 0.000 0.898 229 Q HN 0.295 nan 8.270 nan 0.000 0.426 233 R N 0.668 121.212 120.500 0.073 0.000 2.083 233 R HA -0.051 4.289 4.340 0.001 0.000 0.237 233 R C 1.545 177.863 176.300 0.030 0.000 1.137 233 R CA 1.679 57.796 56.100 0.028 0.000 0.951 233 R CB -0.231 30.091 30.300 0.037 0.000 0.851 233 R HN 0.270 nan 8.270 nan 0.000 0.434 234 K N 0.686 121.107 120.400 0.035 0.000 2.148 234 K HA -0.115 4.206 4.320 0.001 0.000 0.204 234 K C 2.065 178.682 176.600 0.029 0.000 1.050 234 K CA 0.672 56.970 56.287 0.018 0.000 0.942 234 K CB -0.267 32.230 32.500 -0.005 0.000 0.724 234 K HN 0.112 nan 8.250 nan 0.000 0.446 235 L N 1.787 123.048 121.223 0.064 0.000 2.056 235 L HA -0.132 4.209 4.340 0.001 0.000 0.207 235 L C -0.005 176.895 176.870 0.050 0.000 1.078 235 L CA 1.572 56.460 54.840 0.079 0.000 0.749 235 L CB -0.430 41.726 42.059 0.162 0.000 0.901 235 L HN 0.298 nan 8.230 nan 0.000 0.433 236 D N -0.283 120.140 120.400 0.038 0.000 2.699 236 D HA -0.283 4.357 4.640 0.001 0.000 0.239 236 D C 0.185 176.511 176.300 0.044 0.000 1.136 236 D CA 0.758 54.778 54.000 0.033 0.000 0.668 236 D CB -1.438 39.379 40.800 0.028 0.000 1.060 236 D HN 0.438 nan 8.370 nan 0.000 0.429 237 I N 0.358 120.959 120.570 0.052 0.000 2.618 237 I HA -0.035 4.136 4.170 0.001 0.000 0.284 237 I C 1.403 177.559 176.117 0.066 0.000 1.146 237 I CA -0.145 61.189 61.300 0.057 0.000 1.425 237 I CB 0.516 38.548 38.000 0.053 0.000 1.383 237 I HN -0.044 nan 8.210 nan 0.000 0.562 238 K N 5.199 125.624 120.400 0.042 0.000 2.211 238 K HA 0.108 4.428 4.320 0.001 0.000 0.201 238 K C -0.148 176.465 176.600 0.020 0.000 1.052 238 K CA 0.665 56.971 56.287 0.033 0.000 0.973 238 K CB -0.407 32.106 32.500 0.023 0.000 0.766 238 K HN 0.885 nan 8.250 nan 0.000 0.466 239 N N -2.076 116.633 118.700 0.015 0.000 3.356 239 N HA -0.062 4.679 4.740 0.001 0.000 0.246 239 N C 0.274 175.783 175.510 -0.001 0.000 1.480 239 N CA -0.435 52.614 53.050 -0.001 0.000 0.877 239 N CB 0.478 38.964 38.487 -0.003 0.000 1.431 239 N HN -0.091 nan 8.380 nan 0.000 0.500 240 E N -1.064 119.130 120.200 -0.010 0.000 2.267 240 E HA -0.228 4.123 4.350 0.001 0.000 0.197 240 E C -0.306 176.295 176.600 0.002 0.000 0.998 240 E CA 1.520 57.914 56.400 -0.009 0.000 0.830 240 E CB -0.313 29.379 29.700 -0.014 0.000 0.751 240 E HN 0.555 nan 8.360 nan 0.000 0.491 241 D N 0.805 121.209 120.400 0.006 0.000 2.360 241 D HA -0.029 4.611 4.640 0.001 0.000 0.210 241 D C -0.093 176.217 176.300 0.017 0.000 1.047 241 D CA 0.271 54.279 54.000 0.013 0.000 0.854 241 D CB 0.061 40.867 40.800 0.011 0.000 0.936 241 D HN 0.125 nan 8.370 nan 0.000 0.514 242 D N 1.255 121.665 120.400 0.017 0.000 2.608 242 D HA -0.004 4.637 4.640 0.001 0.000 0.224 242 D C 1.306 177.622 176.300 0.026 0.000 1.123 242 D CA -0.138 53.874 54.000 0.021 0.000 1.030 242 D CB 0.087 40.900 40.800 0.022 0.000 1.093 242 D HN -0.079 nan 8.370 nan 0.000 0.497 243 V N -0.503 119.429 119.914 0.029 0.000 3.621 243 V HA 0.223 4.343 4.120 0.001 0.000 0.285 243 V C 1.923 178.042 176.094 0.042 0.000 1.346 243 V CA -0.031 62.291 62.300 0.037 0.000 1.104 243 V CB -0.117 31.730 31.823 0.041 0.000 0.913 243 V HN 0.096 nan 8.190 nan 0.000 0.432 244 K N 1.071 121.493 120.400 0.036 0.000 2.057 244 K HA -0.103 4.217 4.320 0.001 0.000 0.206 244 K C 2.495 179.118 176.600 0.037 0.000 1.050 244 K CA 1.623 57.931 56.287 0.035 0.000 0.935 244 K CB -0.270 32.247 32.500 0.028 0.000 0.715 244 K HN 0.505 nan 8.250 nan 0.000 0.439 245 S N 1.137 116.858 115.700 0.035 0.000 2.359 245 S HA -0.150 4.320 4.470 0.001 0.000 0.224 245 S C 1.911 176.540 174.600 0.048 0.000 1.035 245 S CA 1.054 59.275 58.200 0.034 0.000 1.018 245 S CB -0.206 63.014 63.200 0.033 0.000 0.876 245 S HN 0.225 nan 8.310 nan 0.000 0.448 246 L N 1.508 122.769 121.223 0.064 0.000 2.046 246 L HA 0.007 4.348 4.340 0.001 0.000 0.208 246 L C 2.411 179.328 176.870 0.078 0.000 1.077 246 L CA 2.014 56.907 54.840 0.089 0.000 0.747 246 L CB -1.046 41.071 42.059 0.096 0.000 0.896 246 L HN 0.236 nan 8.230 nan 0.000 0.432 247 S N -0.518 115.223 115.700 0.069 0.000 2.368 247 S HA -0.175 4.296 4.470 0.001 0.000 0.225 247 S C 1.986 176.627 174.600 0.067 0.000 1.030 247 S CA 1.340 59.584 58.200 0.072 0.000 0.999 247 S CB -0.292 62.948 63.200 0.066 0.000 0.844 247 S HN 0.461 nan 8.310 nan 0.000 0.459 248 R N 0.614 121.147 120.500 0.054 0.000 2.091 248 R HA -0.024 4.317 4.340 0.001 0.000 0.238 248 R C 1.103 177.438 176.300 0.059 0.000 1.136 248 R CA 0.646 56.776 56.100 0.052 0.000 0.959 248 R CB -0.733 29.586 30.300 0.031 0.000 0.856 248 R HN 0.225 nan 8.270 nan 0.000 0.437 252 H N 2.059 121.114 119.070 -0.025 0.000 2.357 252 H HA 0.019 4.576 4.556 0.001 0.000 0.301 252 H C 2.076 177.338 175.328 -0.110 0.000 1.082 252 H CA 2.492 58.507 56.048 -0.054 0.000 1.342 252 H CB 0.305 30.029 29.762 -0.062 0.000 1.389 252 H HN 0.017 nan 8.280 nan 0.000 0.511 253 V N 0.049 119.865 119.914 -0.164 0.000 2.282 253 V HA -0.279 3.841 4.120 0.001 0.000 0.249 253 V C 1.747 177.584 176.094 -0.430 0.000 1.057 253 V CA 1.934 64.019 62.300 -0.359 0.000 1.032 253 V CB -0.650 30.830 31.823 -0.572 0.000 0.645 253 V HN 0.390 nan 8.190 nan 0.000 0.447 254 F N 0.680 120.525 119.950 -0.176 0.000 2.811 254 F HA 0.013 4.540 4.527 0.001 0.000 0.301 254 F C 2.421 178.091 175.800 -0.217 0.000 1.151 254 F CA 0.776 58.652 58.000 -0.207 0.000 1.412 254 F CB -0.794 38.080 39.000 -0.210 0.000 1.113 254 F HN 0.261 nan 8.300 nan 0.000 0.579 255 S N -0.581 115.039 115.700 -0.132 0.000 2.561 255 S HA -0.126 4.345 4.470 0.001 0.000 0.225 255 S C 1.438 175.943 174.600 -0.158 0.000 0.977 255 S CA 0.785 58.883 58.200 -0.170 0.000 0.926 255 S CB -0.579 62.434 63.200 -0.311 0.000 0.769 255 S HN 0.458 nan 8.310 nan 0.000 0.533 256 D N 0.649 120.959 120.400 -0.150 0.000 2.363 256 D HA 0.175 4.816 4.640 0.001 0.000 0.226 256 D C 1.463 177.719 176.300 -0.073 0.000 1.020 256 D CA 0.661 54.598 54.000 -0.105 0.000 0.892 256 D CB -0.880 39.861 40.800 -0.098 0.000 0.900 256 D HN 0.581 nan 8.370 nan 0.000 0.531 257 G N -0.658 108.101 108.800 -0.068 0.000 2.159 257 G HA2 -0.244 3.717 3.960 0.001 0.000 0.256 257 G HA3 -0.244 3.717 3.960 0.001 0.000 0.256 257 G C 0.070 174.920 174.900 -0.084 0.000 0.977 257 G CA 0.274 45.330 45.100 -0.074 0.000 0.652 257 G HN 0.401 nan 8.290 nan 0.000 0.531 258 V N 1.071 120.947 119.914 -0.063 0.000 2.472 258 V HA 0.749 4.869 4.120 0.001 0.000 0.290 258 V C 0.354 176.392 176.094 -0.093 0.000 1.037 258 V CA 0.198 62.453 62.300 -0.076 0.000 0.908 258 V CB 1.830 33.622 31.823 -0.051 0.000 0.985 258 V HN 0.311 nan 8.190 nan 0.000 0.454 259 T N 4.952 119.357 114.554 -0.250 0.000 2.879 259 T HA 0.632 4.982 4.350 0.001 0.000 0.290 259 T C -0.717 173.718 174.700 -0.442 0.000 0.993 259 T CA -0.779 61.002 62.100 -0.531 0.000 0.975 259 T CB 1.396 69.463 68.868 -1.335 0.000 0.981 259 T HN 0.938 nan 8.240 nan 0.000 0.439 260 N N 0.089 118.586 118.700 -0.339 0.000 2.825 260 N HA 0.351 5.091 4.740 0.001 0.000 0.253 260 N C -0.321 175.090 175.510 -0.166 0.000 1.426 260 N CA -1.236 51.691 53.050 -0.205 0.000 0.851 260 N CB 0.418 38.846 38.487 -0.098 0.000 1.470 260 N HN 0.554 nan 8.380 nan 0.000 0.517 261 W N -0.533 120.727 121.300 -0.067 0.000 2.467 261 W HA 0.227 4.887 4.660 0.001 0.000 0.275 261 W C 2.151 178.881 176.519 0.351 0.000 1.239 261 W CA 0.760 58.188 57.345 0.140 0.000 1.266 261 W CB -0.080 29.381 29.460 0.001 0.000 1.112 261 W HN 0.831 nan 8.180 nan 0.000 0.576 262 G N 0.664 109.729 108.800 0.443 0.000 2.440 262 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 262 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 262 G C 1.521 176.618 174.900 0.328 0.000 1.154 262 G CA 0.832 46.237 45.100 0.509 0.000 0.767 262 G HN 0.180 nan 8.290 nan 0.000 0.552 263 R N -0.204 120.406 120.500 0.184 0.000 2.073 263 R HA 0.057 4.398 4.340 0.001 0.000 0.234 263 R C 2.614 178.999 176.300 0.142 0.000 1.134 263 R CA 1.157 57.297 56.100 0.066 0.000 0.952 263 R CB -0.398 29.869 30.300 -0.055 0.000 0.850 263 R HN 0.379 nan 8.270 nan 0.000 0.433 264 I N -0.094 120.627 120.570 0.251 0.000 2.179 264 I HA -0.261 3.910 4.170 0.001 0.000 0.242 264 I C 2.428 178.763 176.117 0.363 0.000 1.088 264 I CA 1.053 62.533 61.300 0.300 0.000 1.357 264 I CB -0.281 37.845 38.000 0.210 0.000 1.051 264 I HN 0.038 nan 8.210 nan 0.000 0.409 265 V N 0.447 120.663 119.914 0.503 0.000 2.515 265 V HA -0.260 3.861 4.120 0.001 0.000 0.250 265 V C 2.413 178.706 176.094 0.331 0.000 1.058 265 V CA 2.506 65.073 62.300 0.445 0.000 1.064 265 V CB -0.395 31.731 31.823 0.505 0.000 0.675 265 V HN 0.487 nan 8.190 nan 0.000 0.461 266 T N 0.551 115.280 114.554 0.291 0.000 2.746 266 T HA -0.117 4.233 4.350 0.001 0.000 0.267 266 T C 1.792 176.628 174.700 0.227 0.000 1.039 266 T CA 1.803 64.058 62.100 0.258 0.000 1.142 266 T CB -0.237 68.721 68.868 0.150 0.000 0.866 266 T HN 0.400 nan 8.240 nan 0.000 0.444 267 L N 0.225 121.547 121.223 0.166 0.000 2.046 267 L HA -0.037 4.304 4.340 0.001 0.000 0.208 267 L C 2.443 179.462 176.870 0.248 0.000 1.077 267 L CA 1.266 56.203 54.840 0.161 0.000 0.747 267 L CB -0.569 41.557 42.059 0.112 0.000 0.896 267 L HN 0.276 nan 8.230 nan 0.000 0.432 268 I N -1.078 119.657 120.570 0.275 0.000 2.252 268 I HA -0.280 3.891 4.170 0.001 0.000 0.245 268 I C 2.840 179.190 176.117 0.389 0.000 1.102 268 I CA 1.200 62.683 61.300 0.305 0.000 1.385 268 I CB -0.282 37.896 38.000 0.296 0.000 1.064 268 I HN 0.192 nan 8.210 nan 0.000 0.414 269 S N 0.686 116.650 115.700 0.440 0.000 2.368 269 S HA -0.227 4.244 4.470 0.001 0.000 0.225 269 S C 2.055 177.009 174.600 0.590 0.000 1.030 269 S CA 1.374 59.918 58.200 0.574 0.000 0.999 269 S CB -0.405 63.131 63.200 0.560 0.000 0.844 269 S HN 0.432 nan 8.310 nan 0.000 0.459 270 F N 2.287 122.376 119.950 0.232 0.000 2.171 270 F HA 0.104 4.633 4.527 0.002 0.000 0.300 270 F C 2.221 178.085 175.800 0.107 0.000 1.090 270 F CA 1.324 59.266 58.000 -0.097 0.000 1.293 270 F CB -1.107 37.599 39.000 -0.491 0.000 1.013 270 F HN 0.258 nan 8.300 nan 0.000 0.486 271 G N -0.104 108.732 108.800 0.060 0.000 2.476 271 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 271 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 271 G C 1.858 176.748 174.900 -0.017 0.000 1.164 271 G CA 1.020 46.109 45.100 -0.018 0.000 0.768 271 G HN 0.610 nan 8.290 nan 0.000 0.560 272 A N 0.162 123.037 122.820 0.091 0.000 1.933 272 A HA 0.084 4.404 4.320 0.001 0.000 0.218 272 A C 2.183 179.784 177.584 0.028 0.000 1.175 272 A CA 1.547 53.585 52.037 0.001 0.000 0.628 272 A CB -0.534 18.409 19.000 -0.095 0.000 0.814 272 A HN 0.398 nan 8.150 nan 0.000 0.444 273 F N 0.629 120.570 119.950 -0.014 0.000 2.134 273 F HA -0.164 4.364 4.527 0.002 0.000 0.299 273 F C 2.230 177.958 175.800 -0.120 0.000 1.097 273 F CA 1.990 59.997 58.000 0.012 0.000 1.264 273 F CB -0.152 38.986 39.000 0.230 0.000 1.001 273 F HN 0.037 nan 8.300 nan 0.000 0.479 274 V N 0.242 120.038 119.914 -0.196 0.000 2.358 274 V HA -0.270 3.850 4.120 0.001 0.000 0.246 274 V C 2.692 178.712 176.094 -0.122 0.000 1.047 274 V CA 1.655 63.810 62.300 -0.242 0.000 1.035 274 V CB -1.472 30.127 31.823 -0.374 0.000 0.658 274 V HN 0.462 nan 8.190 nan 0.000 0.452 275 A N -0.143 122.609 122.820 -0.114 0.000 1.902 275 A HA -0.269 4.052 4.320 0.001 0.000 0.217 275 A C 2.334 179.852 177.584 -0.109 0.000 1.181 275 A CA 2.200 54.182 52.037 -0.091 0.000 0.623 275 A CB -0.477 18.473 19.000 -0.082 0.000 0.818 275 A HN 0.528 nan 8.150 nan 0.000 0.443 276 K N -1.186 119.131 120.400 -0.138 0.000 2.057 276 K HA -0.259 4.062 4.320 0.001 0.000 0.207 276 K C 2.017 178.521 176.600 -0.159 0.000 1.049 276 K CA 1.820 58.014 56.287 -0.155 0.000 0.931 276 K CB -0.329 32.062 32.500 -0.182 0.000 0.714 276 K HN 0.677 nan 8.250 nan 0.000 0.440 277 H N 0.613 119.512 119.070 -0.285 0.000 2.319 277 H HA -0.087 4.470 4.556 0.001 0.000 0.299 277 H C 1.818 177.061 175.328 -0.143 0.000 1.092 277 H CA 2.092 57.999 56.048 -0.234 0.000 1.302 277 H CB -0.198 29.408 29.762 -0.260 0.000 1.373 277 H HN 0.148 nan 8.280 nan 0.000 0.497 278 L N 0.132 121.232 121.223 -0.205 0.000 2.042 278 L HA -0.180 4.161 4.340 0.001 0.000 0.210 278 L C 2.586 179.338 176.870 -0.196 0.000 1.076 278 L CA 1.548 56.264 54.840 -0.207 0.000 0.749 278 L CB -0.378 41.626 42.059 -0.090 0.000 0.893 278 L HN 0.290 nan 8.230 nan 0.000 0.432 279 K N -0.536 119.770 120.400 -0.157 0.000 2.097 279 K HA -0.099 4.222 4.320 0.001 0.000 0.205 279 K C 2.092 178.607 176.600 -0.141 0.000 1.050 279 K CA 1.655 57.867 56.287 -0.126 0.000 0.938 279 K CB -0.247 32.193 32.500 -0.100 0.000 0.718 279 K HN 0.311 nan 8.250 nan 0.000 0.442 280 T N 2.013 116.460 114.554 -0.178 0.000 2.759 280 T HA -0.149 4.202 4.350 0.001 0.000 0.269 280 T C 1.995 176.589 174.700 -0.177 0.000 1.042 280 T CA 1.666 63.667 62.100 -0.164 0.000 1.140 280 T CB -0.273 68.498 68.868 -0.162 0.000 0.864 280 T HN 0.335 nan 8.240 nan 0.000 0.455 281 I N -1.102 119.313 120.570 -0.259 0.000 2.400 281 I HA 0.202 4.373 4.170 0.001 0.000 0.248 281 I C 0.683 176.721 176.117 -0.131 0.000 1.109 281 I CA 0.914 62.090 61.300 -0.207 0.000 1.425 281 I CB -0.066 37.767 38.000 -0.278 0.000 1.094 281 I HN -0.025 nan 8.210 nan 0.000 0.425 282 N N 1.088 119.711 118.700 -0.128 0.000 2.549 282 N HA 0.125 4.866 4.740 0.001 0.000 0.281 282 N C 0.081 175.544 175.510 -0.079 0.000 1.084 282 N CA -0.256 52.743 53.050 -0.086 0.000 0.862 282 N CB 1.243 39.687 38.487 -0.071 0.000 1.333 282 N HN 0.145 nan 8.380 nan 0.000 0.523 283 Q N 0.700 120.461 119.800 -0.066 0.000 2.439 283 Q HA -0.033 4.308 4.340 0.001 0.000 0.211 283 Q C 0.330 176.302 176.000 -0.047 0.000 0.978 283 Q CA 0.973 56.742 55.803 -0.058 0.000 0.897 283 Q CB 0.411 29.119 28.738 -0.049 0.000 0.956 283 Q HN 0.610 nan 8.270 nan 0.000 0.483 284 E N -0.038 120.136 120.200 -0.043 0.000 2.489 284 E HA 0.065 4.415 4.350 0.001 0.000 0.193 284 E C 0.012 176.592 176.600 -0.034 0.000 1.057 284 E CA -0.029 56.351 56.400 -0.034 0.000 0.866 284 E CB 0.303 29.987 29.700 -0.028 0.000 0.916 284 E HN 0.048 nan 8.360 nan 0.000 0.500 285 S N 0.614 116.287 115.700 -0.045 0.000 2.549 285 S HA 0.042 4.513 4.470 0.001 0.000 0.286 285 S C 0.236 174.814 174.600 -0.037 0.000 1.314 285 S CA -0.190 57.984 58.200 -0.043 0.000 1.062 285 S CB 0.496 63.660 63.200 -0.060 0.000 0.865 285 S HN 0.191 nan 8.310 nan 0.000 0.498 286 C N 3.730 123.014 119.300 -0.027 0.000 2.365 286 C HA 0.370 4.830 4.460 0.001 0.000 0.351 286 C C 1.845 176.824 174.990 -0.020 0.000 1.240 286 C CA -0.749 58.257 59.018 -0.020 0.000 2.062 286 C CB -0.161 27.573 27.740 -0.009 0.000 2.387 286 C HN 0.934 nan 8.230 nan 0.000 0.537 287 I N 0.239 120.797 120.570 -0.020 0.000 3.578 287 I HA 0.139 4.310 4.170 0.001 0.000 0.295 287 I C 1.811 177.928 176.117 0.000 0.000 1.280 287 I CA 1.133 62.422 61.300 -0.018 0.000 1.347 287 I CB -0.792 37.190 38.000 -0.030 0.000 1.051 287 I HN 0.581 nan 8.210 nan 0.000 0.460 288 E N 2.089 122.293 120.200 0.006 0.000 2.051 288 E HA -0.090 4.260 4.350 0.001 0.000 0.192 288 E C -0.291 176.329 176.600 0.033 0.000 0.991 288 E CA 1.701 58.114 56.400 0.021 0.000 0.799 288 E CB -1.526 28.188 29.700 0.022 0.000 0.748 288 E HN 0.356 nan 8.360 nan 0.000 0.449 289 P HA -0.151 nan 4.420 nan 0.000 0.215 289 P C 1.470 178.794 177.300 0.041 0.000 1.153 289 P CA 0.914 64.036 63.100 0.036 0.000 0.853 289 P CB -0.043 31.672 31.700 0.025 0.000 0.788 290 L N -0.232 121.008 121.223 0.029 0.000 2.017 290 L HA -0.119 4.221 4.340 0.001 0.000 0.208 290 L C 2.248 179.147 176.870 0.047 0.000 1.073 290 L CA 2.188 57.047 54.840 0.031 0.000 0.745 290 L CB -1.576 40.488 42.059 0.009 0.000 0.894 290 L HN -0.115 nan 8.230 nan 0.000 0.432 291 A N -0.942 121.904 122.820 0.043 0.000 1.902 291 A HA -0.221 4.100 4.320 0.001 0.000 0.217 291 A C 2.158 179.776 177.584 0.057 0.000 1.181 291 A CA 1.780 53.848 52.037 0.051 0.000 0.623 291 A CB -0.631 18.392 19.000 0.037 0.000 0.818 291 A HN 0.617 nan 8.150 nan 0.000 0.443 292 E N 0.196 120.440 120.200 0.073 0.000 2.110 292 E HA -0.162 4.189 4.350 0.001 0.000 0.193 292 E C 2.395 179.073 176.600 0.130 0.000 0.988 292 E CA 1.445 57.917 56.400 0.120 0.000 0.804 292 E CB -0.194 29.588 29.700 0.137 0.000 0.745 292 E HN 0.812 nan 8.360 nan 0.000 0.458 293 S N 0.894 116.654 115.700 0.099 0.000 2.368 293 S HA -0.142 4.328 4.470 0.001 0.000 0.224 293 S C 2.081 176.742 174.600 0.102 0.000 1.029 293 S CA 0.754 59.012 58.200 0.097 0.000 0.988 293 S CB -0.453 62.793 63.200 0.077 0.000 0.838 293 S HN 0.171 nan 8.310 nan 0.000 0.462 294 I N 1.800 122.427 120.570 0.096 0.000 2.252 294 I HA -0.144 4.027 4.170 0.001 0.000 0.245 294 I C 2.767 178.942 176.117 0.096 0.000 1.102 294 I CA 1.564 62.929 61.300 0.109 0.000 1.385 294 I CB -0.891 37.181 38.000 0.119 0.000 1.064 294 I HN 0.347 nan 8.210 nan 0.000 0.414 295 T N -0.002 114.586 114.554 0.056 0.000 2.821 295 T HA -0.159 4.192 4.350 0.001 0.000 0.267 295 T C 1.474 176.187 174.700 0.021 0.000 1.046 295 T CA 1.423 63.501 62.100 -0.037 0.000 1.139 295 T CB -0.298 68.412 68.868 -0.263 0.000 0.871 295 T HN 0.284 nan 8.240 nan 0.000 0.454 296 D N 0.920 121.414 120.400 0.157 0.000 2.104 296 D HA -0.068 4.572 4.640 0.001 0.000 0.194 296 D C 2.306 178.693 176.300 0.145 0.000 0.994 296 D CA 0.694 54.852 54.000 0.264 0.000 0.830 296 D CB -0.710 40.225 40.800 0.224 0.000 0.959 296 D HN 0.172 nan 8.370 nan 0.000 0.452 297 V N 1.024 121.002 119.914 0.105 0.000 2.287 297 V HA -0.239 3.882 4.120 0.001 0.000 0.248 297 V C 2.477 178.576 176.094 0.007 0.000 1.053 297 V CA 1.408 63.751 62.300 0.072 0.000 1.027 297 V CB -0.535 31.358 31.823 0.117 0.000 0.646 297 V HN 0.145 nan 8.190 nan 0.000 0.447 298 L N -0.106 121.125 121.223 0.014 0.000 1.994 298 L HA -0.097 4.244 4.340 0.001 0.000 0.208 298 L C 2.304 179.131 176.870 -0.070 0.000 1.071 298 L CA 2.072 56.869 54.840 -0.072 0.000 0.745 298 L CB -0.544 41.508 42.059 -0.012 0.000 0.892 298 L HN 0.126 nan 8.230 nan 0.000 0.431 299 V N -0.150 119.777 119.914 0.021 0.000 2.407 299 V HA -0.152 3.968 4.120 0.001 0.000 0.245 299 V C 2.743 178.885 176.094 0.080 0.000 1.041 299 V CA 1.882 64.225 62.300 0.073 0.000 1.040 299 V CB -0.713 31.204 31.823 0.156 0.000 0.671 299 V HN 0.498 nan 8.190 nan 0.000 0.455 300 R N 0.667 121.225 120.500 0.097 0.000 2.062 300 R HA -0.150 4.191 4.340 0.001 0.000 0.229 300 R C 2.460 178.755 176.300 -0.009 0.000 1.128 300 R CA 2.039 58.175 56.100 0.060 0.000 0.960 300 R CB -0.411 29.932 30.300 0.070 0.000 0.855 300 R HN 0.645 nan 8.270 nan 0.000 0.432 301 T N -1.720 112.802 114.554 -0.055 0.000 3.067 301 T HA 0.099 4.450 4.350 0.001 0.000 0.261 301 T C 1.019 175.600 174.700 -0.198 0.000 1.110 301 T CA 0.411 62.439 62.100 -0.120 0.000 1.113 301 T CB 0.268 69.052 68.868 -0.140 0.000 0.917 301 T HN 0.015 nan 8.240 nan 0.000 0.499 302 K N 0.765 121.040 120.400 -0.208 0.000 2.618 302 K HA 0.377 4.698 4.320 0.001 0.000 0.207 302 K C 1.506 178.090 176.600 -0.027 0.000 1.058 302 K CA -0.246 55.917 56.287 -0.207 0.000 1.086 302 K CB 0.622 32.865 32.500 -0.428 0.000 0.827 302 K HN 0.261 nan 8.250 nan 0.000 0.481 303 R N 2.108 122.601 120.500 -0.012 0.000 2.115 303 R HA -0.176 4.164 4.340 0.001 0.000 0.239 303 R C 1.010 177.336 176.300 0.042 0.000 1.133 303 R CA 2.328 58.445 56.100 0.029 0.000 0.935 303 R CB -0.235 30.083 30.300 0.031 0.000 0.853 303 R HN 0.036 nan 8.270 nan 0.000 0.433 304 D N -1.164 119.259 120.400 0.039 0.000 2.178 304 D HA -0.145 4.495 4.640 0.001 0.000 0.202 304 D C 1.531 177.863 176.300 0.052 0.000 0.974 304 D CA 1.105 55.126 54.000 0.035 0.000 0.841 304 D CB -0.512 40.303 40.800 0.024 0.000 0.953 304 D HN 0.397 nan 8.370 nan 0.000 0.478 305 W N 1.415 122.636 121.300 -0.132 0.000 2.342 305 W HA -0.133 4.528 4.660 0.001 0.000 0.297 305 W C 1.875 178.300 176.519 -0.156 0.000 1.213 305 W CA 1.172 58.418 57.345 -0.166 0.000 1.251 305 W CB -0.260 29.049 29.460 -0.250 0.000 1.136 305 W HN -0.075 nan 8.180 nan 0.000 0.526 306 L N -0.758 120.511 121.223 0.076 0.000 2.044 306 L HA -0.213 4.127 4.340 0.001 0.000 0.205 306 L C 2.309 179.131 176.870 -0.080 0.000 1.075 306 L CA 1.097 55.908 54.840 -0.048 0.000 0.747 306 L CB -1.294 40.776 42.059 0.018 0.000 0.903 306 L HN -0.189 nan 8.230 nan 0.000 0.435 307 V N 0.064 119.959 119.914 -0.031 0.000 2.407 307 V HA -0.308 3.813 4.120 0.001 0.000 0.248 307 V C 2.505 178.566 176.094 -0.055 0.000 1.055 307 V CA 1.767 64.056 62.300 -0.019 0.000 1.049 307 V CB -0.519 31.306 31.823 0.004 0.000 0.662 307 V HN 0.413 nan 8.190 nan 0.000 0.455 308 K N 0.441 120.781 120.400 -0.099 0.000 2.209 308 K HA -0.185 4.136 4.320 0.001 0.000 0.204 308 K C 1.830 178.349 176.600 -0.136 0.000 1.048 308 K CA 1.392 57.612 56.287 -0.113 0.000 0.940 308 K CB 0.016 32.434 32.500 -0.136 0.000 0.729 308 K HN 0.742 nan 8.250 nan 0.000 0.451 309 Q N -0.115 119.574 119.800 -0.186 0.000 2.189 309 Q HA 0.149 4.490 4.340 0.001 0.000 0.221 309 Q C -0.766 175.198 176.000 -0.059 0.000 0.848 309 Q CA -0.346 55.367 55.803 -0.150 0.000 1.007 309 Q CB 0.402 28.997 28.738 -0.238 0.000 1.116 309 Q HN 0.083 nan 8.270 nan 0.000 0.481 310 R N 0.417 120.896 120.500 -0.034 0.000 3.422 310 R HA -0.229 4.111 4.340 0.001 0.000 0.267 310 R C 0.820 177.155 176.300 0.058 0.000 1.074 310 R CA 0.232 56.343 56.100 0.018 0.000 0.718 310 R CB -2.454 27.859 30.300 0.021 0.000 1.157 310 R HN 0.790 nan 8.270 nan 0.000 0.440 311 G N 0.131 108.956 108.800 0.040 0.000 2.629 311 G HA2 -0.403 3.557 3.960 0.001 0.000 0.313 311 G HA3 -0.403 3.557 3.960 0.001 0.000 0.313 311 G C 0.514 175.450 174.900 0.061 0.000 1.217 311 G CA 0.619 45.751 45.100 0.054 0.000 0.994 311 G HN 0.412 nan 8.290 nan 0.000 0.549 312 W N 1.269 122.646 121.300 0.128 0.000 2.611 312 W HA 0.261 4.922 4.660 0.001 0.000 0.251 312 W C 2.165 178.690 176.519 0.011 0.000 1.265 312 W CA 0.858 58.234 57.345 0.050 0.000 1.295 312 W CB -0.238 29.237 29.460 0.025 0.000 1.129 312 W HN 0.601 nan 8.180 nan 0.000 0.630 313 D N -0.373 120.132 120.400 0.175 0.000 2.144 313 D HA -0.146 4.495 4.640 0.001 0.000 0.199 313 D C 2.480 178.778 176.300 -0.003 0.000 0.984 313 D CA 1.938 55.984 54.000 0.077 0.000 0.834 313 D CB -0.615 40.212 40.800 0.044 0.000 0.955 313 D HN 0.068 nan 8.370 nan 0.000 0.465 314 G N -0.631 108.160 108.800 -0.015 0.000 2.440 314 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 314 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 314 G C 1.525 176.163 174.900 -0.437 0.000 1.154 314 G CA 0.757 45.830 45.100 -0.045 0.000 0.767 314 G HN 0.374 nan 8.290 nan 0.000 0.552 315 F N 1.296 120.560 119.950 -1.144 0.000 2.075 315 F HA -0.076 4.452 4.527 0.001 0.000 0.297 315 F C 2.713 178.361 175.800 -0.253 0.000 1.113 315 F CA 1.499 58.742 58.000 -1.262 0.000 1.218 315 F CB -0.470 37.787 39.000 -1.238 0.000 0.984 315 F HN -0.000 nan 8.300 nan 0.000 0.472 316 V N 0.711 120.601 119.914 -0.040 0.000 2.332 316 V HA -0.284 3.837 4.120 0.001 0.000 0.248 316 V C 2.412 178.473 176.094 -0.055 0.000 1.055 316 V CA 2.278 64.565 62.300 -0.022 0.000 1.038 316 V CB -0.641 31.232 31.823 0.083 0.000 0.651 316 V HN 0.345 nan 8.190 nan 0.000 0.450 317 E N -0.897 119.256 120.200 -0.078 0.000 2.112 317 E HA -0.128 4.223 4.350 0.001 0.000 0.190 317 E C 1.975 178.540 176.600 -0.057 0.000 0.979 317 E CA 0.841 57.202 56.400 -0.065 0.000 0.814 317 E CB -0.368 29.290 29.700 -0.070 0.000 0.762 317 E HN 0.612 nan 8.360 nan 0.000 0.460 318 F N 0.521 120.290 119.950 -0.301 0.000 2.161 318 F HA -0.145 4.382 4.527 0.001 0.000 0.300 318 F C 1.512 177.024 175.800 -0.480 0.000 1.089 318 F CA 1.237 58.983 58.000 -0.424 0.000 1.282 318 F CB -0.136 38.490 39.000 -0.623 0.000 1.010 318 F HN -0.111 nan 8.300 nan 0.000 0.485 319 F N -1.532 118.275 119.950 -0.237 0.000 2.641 319 F HA 0.135 4.663 4.527 0.001 0.000 0.302 319 F C 0.392 176.072 175.800 -0.199 0.000 1.098 319 F CA -0.432 57.391 58.000 -0.295 0.000 1.318 319 F CB -0.677 38.099 39.000 -0.373 0.000 1.035 319 F HN -0.157 nan 8.300 nan 0.000 0.551 320 H N 1.521 120.527 119.070 -0.107 0.000 2.848 320 H HA 0.360 4.916 4.556 0.001 0.000 0.317 320 H C -0.427 174.854 175.328 -0.078 0.000 1.046 320 H CA -0.521 55.480 56.048 -0.078 0.000 1.470 320 H CB 0.766 30.482 29.762 -0.077 0.000 1.483 320 H HN -0.003 nan 8.280 nan 0.000 0.548 321 V N 2.939 122.574 119.914 -0.464 0.000 2.628 321 V HA 0.531 4.652 4.120 0.001 0.000 0.306 321 V C -0.150 175.654 176.094 -0.484 0.000 1.045 321 V CA -0.989 61.097 62.300 -0.356 0.000 0.905 321 V CB 1.977 33.685 31.823 -0.191 0.000 0.997 321 V HN 0.731 nan 8.190 nan 0.000 0.436 322 E N 0.000 120.032 120.200 -0.280 0.000 2.725 322 E HA 0.000 4.351 4.350 0.001 0.000 0.291 322 E CA 0.000 56.292 56.400 -0.180 0.000 0.976 322 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440