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 3nfi_1_B DATA FIRST_RESID 172 DATA SEQUENCE LPTRAQXDEI TSNDRPTPLA NIDATDVEQI YPIESIIPKK ELQFIRVSSI DATA SEQUENCE LKEADKEKKL ELFPYQNNSK YVAKKLDSLT QPSQXTKLQX LYYLSLLLGV DATA SEQUENCE YENRRVNNKT KLLERLNSPP EILVDGILSR FTVIKPXXXX XSKDRSYFID DATA SEQUENCE PQNEDKILCY ILAIIXHLDN FIVEITPLAH ELNLKPSKVV SLFRVLGAIV DATA SEQUENCE KGATVAQAEA FGIPKSTAAS YKIATXKVPF KL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 172 L C 0.000 176.873 176.870 0.005 0.000 1.165 172 L CA 0.000 54.843 54.840 0.004 0.000 0.813 172 L CB 0.000 42.061 42.059 0.004 0.000 0.961 173 P HA -0.011 nan 4.420 nan 0.000 0.226 173 P C 1.718 179.021 177.300 0.005 0.000 1.153 173 P CA 2.217 65.320 63.100 0.004 0.000 0.777 173 P CB -0.197 31.505 31.700 0.004 0.000 0.794 174 T N -2.809 111.747 114.554 0.004 0.000 2.904 174 T HA -0.078 4.272 4.350 0.000 0.000 0.267 174 T C 1.988 176.691 174.700 0.005 0.000 1.059 174 T CA 0.586 62.689 62.100 0.004 0.000 1.137 174 T CB -0.496 68.374 68.868 0.004 0.000 0.879 174 T HN -0.008 nan 8.240 nan 0.000 0.467 175 R N 1.090 121.593 120.500 0.005 0.000 2.105 175 R HA 0.020 4.360 4.340 0.000 0.000 0.239 175 R C 2.755 179.059 176.300 0.007 0.000 1.135 175 R CA 1.383 57.487 56.100 0.006 0.000 0.967 175 R CB -0.711 29.593 30.300 0.007 0.000 0.861 175 R HN 0.535 nan 8.270 nan 0.000 0.442 176 A N 0.490 123.314 122.820 0.006 0.000 1.933 176 A HA -0.136 4.184 4.320 0.000 0.000 0.218 176 A C 1.131 178.718 177.584 0.006 0.000 1.175 176 A CA 0.872 52.913 52.037 0.007 0.000 0.628 176 A CB -0.220 18.784 19.000 0.006 0.000 0.814 176 A HN 0.418 nan 8.150 nan 0.000 0.444 180 E N 1.044 121.244 120.200 0.001 0.000 2.077 180 E HA -0.084 4.266 4.350 0.000 0.000 0.193 180 E C 1.986 178.577 176.600 -0.015 0.000 0.989 180 E CA 1.083 57.480 56.400 -0.006 0.000 0.800 180 E CB 0.139 29.837 29.700 -0.005 0.000 0.746 180 E HN 0.280 nan 8.360 nan 0.000 0.452 181 I N 0.379 120.942 120.570 -0.012 0.000 2.277 181 I HA -0.200 3.970 4.170 0.000 0.000 0.243 181 I C 2.772 178.878 176.117 -0.017 0.000 1.094 181 I CA 1.392 62.681 61.300 -0.017 0.000 1.393 181 I CB -0.706 37.288 38.000 -0.009 0.000 1.078 181 I HN 0.191 nan 8.210 nan 0.000 0.417 182 T N -1.557 112.993 114.554 -0.006 0.000 2.759 182 T HA -0.173 4.177 4.350 0.000 0.000 0.269 182 T C 1.977 176.677 174.700 -0.001 0.000 1.042 182 T CA 1.869 63.970 62.100 0.001 0.000 1.140 182 T CB -0.660 68.213 68.868 0.009 0.000 0.864 182 T HN 0.223 nan 8.240 nan 0.000 0.455 183 S N 2.259 117.957 115.700 -0.003 0.000 2.399 183 S HA -0.046 4.424 4.470 0.000 0.000 0.231 183 S C 1.985 176.562 174.600 -0.038 0.000 1.022 183 S CA 1.071 59.272 58.200 0.001 0.000 0.983 183 S CB -0.506 62.698 63.200 0.008 0.000 0.803 183 S HN 0.564 nan 8.310 nan 0.000 0.480 184 N N 1.402 120.058 118.700 -0.074 0.000 2.457 184 N HA 0.007 4.747 4.740 0.000 0.000 0.180 184 N C 0.745 176.186 175.510 -0.116 0.000 1.050 184 N CA 0.710 53.674 53.050 -0.144 0.000 0.906 184 N CB -0.131 38.275 38.487 -0.136 0.000 0.968 184 N HN 0.348 nan 8.380 nan 0.000 0.445 185 D N -0.155 120.213 120.400 -0.054 0.000 2.338 185 D HA 0.054 4.694 4.640 0.000 0.000 0.208 185 D C 0.410 176.707 176.300 -0.005 0.000 0.997 185 D CA 0.150 54.135 54.000 -0.026 0.000 0.880 185 D CB 0.392 41.187 40.800 -0.008 0.000 0.980 185 D HN 0.110 nan 8.370 nan 0.000 0.509 186 R N 1.858 122.362 120.500 0.006 0.000 2.522 186 R HA 0.045 4.385 4.340 0.000 0.000 0.284 186 R C -1.385 174.949 176.300 0.056 0.000 1.032 186 R CA -0.688 55.434 56.100 0.038 0.000 1.049 186 R CB 0.855 31.187 30.300 0.054 0.000 0.956 186 R HN 0.038 nan 8.270 nan 0.000 0.422 187 P HA -0.067 nan 4.420 nan 0.000 0.227 187 P C 0.246 177.625 177.300 0.133 0.000 1.161 187 P CA 0.928 64.080 63.100 0.087 0.000 0.788 187 P CB 0.268 32.005 31.700 0.061 0.000 0.822 188 T N -3.748 110.868 114.554 0.103 0.000 2.952 188 T HA 0.593 4.943 4.350 0.000 0.000 0.286 188 T C -2.904 171.777 174.700 -0.031 0.000 1.024 188 T CA -2.578 59.526 62.100 0.008 0.000 1.029 188 T CB 1.132 70.014 68.868 0.024 0.000 1.094 188 T HN -0.237 nan 8.240 nan 0.000 0.515 189 P HA 0.238 nan 4.420 nan 0.000 0.270 189 P C -0.385 176.953 177.300 0.063 0.000 1.223 189 P CA -0.599 62.285 63.100 -0.361 0.000 0.785 189 P CB 0.252 31.551 31.700 -0.669 0.000 0.923 190 L N 0.975 122.261 121.223 0.105 0.000 2.500 190 L HA 0.200 4.540 4.340 0.000 0.000 0.272 190 L C 0.927 177.863 176.870 0.111 0.000 1.149 190 L CA -0.333 54.576 54.840 0.116 0.000 0.897 190 L CB -0.360 41.741 42.059 0.071 0.000 1.178 190 L HN 0.414 nan 8.230 nan 0.000 0.473 191 A N 3.717 126.568 122.820 0.051 0.000 2.371 191 A HA 0.189 4.509 4.320 0.000 0.000 0.257 191 A C 0.188 177.633 177.584 -0.232 0.000 1.089 191 A CA -0.459 51.381 52.037 -0.327 0.000 0.794 191 A CB 0.254 18.935 19.000 -0.531 0.000 1.029 191 A HN 0.721 nan 8.150 nan 0.000 0.488 192 N N 2.003 120.512 118.700 -0.318 0.000 2.469 192 N HA 0.157 4.897 4.740 0.000 0.000 0.239 192 N C 0.831 176.224 175.510 -0.196 0.000 1.053 192 N CA -0.506 52.434 53.050 -0.184 0.000 0.937 192 N CB 0.157 38.556 38.487 -0.146 0.000 1.163 192 N HN 0.583 nan 8.380 nan 0.000 0.509 193 I N -0.823 119.707 120.570 -0.067 0.000 2.567 193 I HA -0.000 4.170 4.170 0.000 0.000 0.257 193 I C 0.048 176.183 176.117 0.029 0.000 1.184 193 I CA 1.215 62.549 61.300 0.058 0.000 1.451 193 I CB 0.072 38.142 38.000 0.117 0.000 1.089 193 I HN 0.113 nan 8.210 nan 0.000 0.441 194 D N 2.183 122.573 120.400 -0.017 0.000 2.342 194 D HA 0.334 4.974 4.640 0.000 0.000 0.221 194 D C 0.909 177.185 176.300 -0.040 0.000 1.101 194 D CA 0.186 54.175 54.000 -0.018 0.000 0.837 194 D CB 0.353 41.144 40.800 -0.014 0.000 0.938 194 D HN 0.465 nan 8.370 nan 0.000 0.508 195 A N 0.436 123.211 122.820 -0.075 0.000 2.540 195 A HA 0.236 4.556 4.320 0.000 0.000 0.239 195 A C 1.478 179.020 177.584 -0.071 0.000 1.061 195 A CA 0.371 52.349 52.037 -0.097 0.000 0.758 195 A CB 0.232 19.130 19.000 -0.170 0.000 0.991 195 A HN 0.217 nan 8.150 nan 0.000 0.502 196 T N -1.426 113.089 114.554 -0.066 0.000 3.054 196 T HA 0.264 4.615 4.350 0.000 0.000 0.255 196 T C -0.167 174.490 174.700 -0.070 0.000 1.035 196 T CA 0.198 62.266 62.100 -0.054 0.000 0.941 196 T CB 0.024 68.869 68.868 -0.038 0.000 1.026 196 T HN 0.539 nan 8.240 nan 0.000 0.533 197 D N 1.251 121.592 120.400 -0.099 0.000 2.738 197 D HA 0.308 4.949 4.640 0.000 0.000 0.237 197 D C 1.549 177.715 176.300 -0.223 0.000 1.123 197 D CA -0.561 53.358 54.000 -0.134 0.000 0.856 197 D CB 2.571 43.311 40.800 -0.100 0.000 1.552 197 D HN 0.006 nan 8.370 nan 0.000 0.480 198 V N 0.361 120.070 119.914 -0.341 0.000 2.380 198 V HA -0.274 3.847 4.120 0.000 0.000 0.251 198 V C 1.441 177.075 176.094 -0.767 0.000 1.063 198 V CA 1.590 63.526 62.300 -0.606 0.000 1.055 198 V CB -0.629 30.687 31.823 -0.845 0.000 0.657 198 V HN 0.373 nan 8.190 nan 0.000 0.455 199 E N 0.288 120.155 120.200 -0.556 0.000 2.265 199 E HA -0.119 4.231 4.350 0.000 0.000 0.196 199 E C 2.167 178.793 176.600 0.043 0.000 0.996 199 E CA 1.057 57.377 56.400 -0.134 0.000 0.832 199 E CB -0.302 29.449 29.700 0.085 0.000 0.756 199 E HN 0.625 nan 8.360 nan 0.000 0.491 200 Q N -0.443 119.305 119.800 -0.087 0.000 2.360 200 Q HA 0.156 4.496 4.340 0.000 0.000 0.202 200 Q C 1.844 177.750 176.000 -0.157 0.000 0.915 200 Q CA 0.163 55.928 55.803 -0.064 0.000 0.943 200 Q CB 0.380 29.078 28.738 -0.067 0.000 1.064 200 Q HN 0.411 nan 8.270 nan 0.000 0.511 201 I N -0.549 119.850 120.570 -0.285 0.000 2.142 201 I HA -0.240 3.930 4.170 0.000 0.000 0.240 201 I C 0.158 175.888 176.117 -0.645 0.000 1.078 201 I CA 1.299 62.248 61.300 -0.586 0.000 1.343 201 I CB 0.052 37.567 38.000 -0.808 0.000 1.046 201 I HN 0.039 nan 8.210 nan 0.000 0.405 202 Y N 1.797 122.057 120.300 -0.067 0.000 2.919 202 Y HA 0.350 4.900 4.550 0.000 0.000 0.341 202 Y C -2.237 173.769 175.900 0.177 0.000 1.045 202 Y CA -3.510 54.603 58.100 0.023 0.000 1.218 202 Y CB -0.281 38.206 38.460 0.044 0.000 1.137 202 Y HN -0.000 nan 8.280 nan 0.000 0.577 203 P HA 0.051 nan 4.420 nan 0.000 0.272 203 P C 1.423 178.759 177.300 0.059 0.000 1.230 203 P CA -0.124 63.054 63.100 0.130 0.000 0.788 203 P CB 1.703 33.434 31.700 0.052 0.000 0.949 204 I N 1.149 121.695 120.570 -0.040 0.000 2.185 204 I HA -0.307 3.863 4.170 0.000 0.000 0.246 204 I C 2.198 178.288 176.117 -0.045 0.000 1.088 204 I CA 1.790 63.033 61.300 -0.095 0.000 1.347 204 I CB -0.227 37.701 38.000 -0.120 0.000 1.041 204 I HN 0.444 nan 8.210 nan 0.000 0.415 205 E N -0.105 120.084 120.200 -0.018 0.000 2.265 205 E HA -0.243 4.107 4.350 0.000 0.000 0.196 205 E C 2.020 178.633 176.600 0.022 0.000 0.996 205 E CA 1.547 57.944 56.400 -0.005 0.000 0.832 205 E CB -0.580 29.118 29.700 -0.002 0.000 0.756 205 E HN 0.469 nan 8.360 nan 0.000 0.491 206 S N 0.050 115.773 115.700 0.038 0.000 2.446 206 S HA 0.081 4.551 4.470 0.000 0.000 0.225 206 S C 1.950 176.593 174.600 0.072 0.000 1.016 206 S CA 0.195 58.432 58.200 0.061 0.000 0.943 206 S CB -0.104 63.145 63.200 0.081 0.000 0.786 206 S HN 0.305 nan 8.310 nan 0.000 0.508 207 I N 0.567 121.164 120.570 0.045 0.000 2.400 207 I HA 0.200 4.370 4.170 0.000 0.000 0.248 207 I C -0.105 176.111 176.117 0.166 0.000 1.109 207 I CA 0.801 62.163 61.300 0.103 0.000 1.425 207 I CB 0.142 38.159 38.000 0.027 0.000 1.094 207 I HN 0.143 nan 8.210 nan 0.000 0.425 208 I N 1.235 121.779 120.570 -0.044 0.000 2.468 208 I HA 0.313 4.483 4.170 0.000 0.000 0.284 208 I C -2.593 173.483 176.117 -0.069 0.000 1.038 208 I CA -2.072 59.111 61.300 -0.195 0.000 1.083 208 I CB 1.482 39.201 38.000 -0.468 0.000 1.223 208 I HN -0.270 nan 8.210 nan 0.000 0.443 209 P HA 0.064 nan 4.420 nan 0.000 0.264 209 P C 0.438 177.741 177.300 0.004 0.000 1.183 209 P CA -0.101 63.007 63.100 0.014 0.000 0.763 209 P CB 0.701 32.422 31.700 0.035 0.000 0.807 210 K N 2.518 122.920 120.400 0.003 0.000 2.089 210 K HA -0.265 4.055 4.320 0.000 0.000 0.210 210 K C 1.814 178.425 176.600 0.018 0.000 1.048 210 K CA 1.858 58.143 56.287 -0.003 0.000 0.926 210 K CB -0.157 32.340 32.500 -0.006 0.000 0.714 210 K HN 0.412 nan 8.250 nan 0.000 0.448 211 K N 1.141 121.571 120.400 0.050 0.000 2.097 211 K HA -0.187 4.134 4.320 0.000 0.000 0.206 211 K C 1.625 178.356 176.600 0.218 0.000 1.049 211 K CA 1.611 57.963 56.287 0.108 0.000 0.933 211 K CB 0.161 32.721 32.500 0.099 0.000 0.717 211 K HN 0.194 nan 8.250 nan 0.000 0.442 212 E N 0.014 120.311 120.200 0.163 0.000 2.140 212 E HA -0.105 4.245 4.350 0.000 0.000 0.191 212 E C 1.817 178.533 176.600 0.194 0.000 0.973 212 E CA 0.309 56.840 56.400 0.218 0.000 0.829 212 E CB 0.017 29.784 29.700 0.113 0.000 0.781 212 E HN 0.120 nan 8.360 nan 0.000 0.466 213 L N 2.205 123.459 121.223 0.050 0.000 2.081 213 L HA -0.272 4.068 4.340 0.000 0.000 0.212 213 L C 2.420 179.268 176.870 -0.037 0.000 1.080 213 L CA 2.000 56.827 54.840 -0.022 0.000 0.754 213 L CB -0.568 41.454 42.059 -0.061 0.000 0.893 213 L HN 0.146 nan 8.230 nan 0.000 0.433 214 Q N -2.198 117.558 119.800 -0.074 0.000 2.368 214 Q HA -0.228 4.112 4.340 0.000 0.000 0.210 214 Q C 1.637 177.420 176.000 -0.361 0.000 0.982 214 Q CA 1.870 57.531 55.803 -0.236 0.000 0.884 214 Q CB -0.661 27.879 28.738 -0.329 0.000 0.933 214 Q HN 0.516 nan 8.270 nan 0.000 0.460 215 F N 0.922 120.836 119.950 -0.061 0.000 2.789 215 F HA 0.300 4.827 4.527 0.000 0.000 0.300 215 F C 0.616 176.338 175.800 -0.130 0.000 1.132 215 F CA -0.184 57.777 58.000 -0.066 0.000 1.404 215 F CB 0.448 39.432 39.000 -0.027 0.000 1.114 215 F HN -0.036 nan 8.300 nan 0.000 0.584 216 I N 2.528 123.065 120.570 -0.054 0.000 2.260 216 I HA 0.135 4.305 4.170 0.000 0.000 0.297 216 I C -0.125 175.823 176.117 -0.282 0.000 1.143 216 I CA -0.221 60.920 61.300 -0.266 0.000 1.271 216 I CB -0.080 37.797 38.000 -0.205 0.000 1.461 216 I HN -0.163 nan 8.210 nan 0.000 0.530 217 R N 5.450 125.771 120.500 -0.298 0.000 2.198 217 R HA 0.214 4.554 4.340 0.000 0.000 0.339 217 R C 0.698 176.851 176.300 -0.244 0.000 1.020 217 R CA -0.212 55.760 56.100 -0.212 0.000 0.864 217 R CB 1.675 31.892 30.300 -0.138 0.000 1.105 217 R HN 0.562 nan 8.270 nan 0.000 0.463 218 V N -0.390 119.414 119.914 -0.183 0.000 3.578 218 V HA 0.087 4.207 4.120 0.000 0.000 0.290 218 V C 1.491 177.542 176.094 -0.072 0.000 1.376 218 V CA 0.230 62.443 62.300 -0.144 0.000 1.083 218 V CB 0.612 32.364 31.823 -0.117 0.000 0.911 218 V HN 0.433 nan 8.190 nan 0.000 0.433 219 S N 2.752 118.414 115.700 -0.063 0.000 2.365 219 S HA -0.243 4.227 4.470 0.000 0.000 0.225 219 S C 2.260 176.847 174.600 -0.021 0.000 1.039 219 S CA 2.291 60.470 58.200 -0.035 0.000 1.033 219 S CB -0.515 62.663 63.200 -0.036 0.000 0.887 219 S HN 1.008 nan 8.310 nan 0.000 0.447 220 S N 1.770 117.454 115.700 -0.027 0.000 2.383 220 S HA -0.088 4.382 4.470 0.000 0.000 0.229 220 S C 1.783 176.388 174.600 0.008 0.000 1.030 220 S CA 1.216 59.410 58.200 -0.009 0.000 1.002 220 S CB -0.774 62.419 63.200 -0.011 0.000 0.829 220 S HN 0.493 nan 8.310 nan 0.000 0.467 221 I N 1.459 122.030 120.570 0.002 0.000 2.202 221 I HA -0.129 4.041 4.170 0.000 0.000 0.242 221 I C 2.528 178.681 176.117 0.060 0.000 1.091 221 I CA 1.180 62.506 61.300 0.044 0.000 1.368 221 I CB -0.435 37.581 38.000 0.027 0.000 1.058 221 I HN 0.254 nan 8.210 nan 0.000 0.410 222 L N 0.405 121.651 121.223 0.039 0.000 2.046 222 L HA -0.229 4.111 4.340 0.000 0.000 0.208 222 L C 2.485 179.373 176.870 0.031 0.000 1.077 222 L CA 1.588 56.450 54.840 0.038 0.000 0.747 222 L CB -0.522 41.551 42.059 0.023 0.000 0.896 222 L HN 0.176 nan 8.230 nan 0.000 0.432 223 K N -0.321 120.092 120.400 0.022 0.000 2.217 223 K HA -0.116 4.204 4.320 0.000 0.000 0.202 223 K C 0.691 177.306 176.600 0.024 0.000 1.051 223 K CA 0.272 56.570 56.287 0.018 0.000 0.952 223 K CB 0.005 32.511 32.500 0.011 0.000 0.736 223 K HN 0.020 nan 8.250 nan 0.000 0.453 224 E N 0.494 120.714 120.200 0.033 0.000 2.257 224 E HA 0.068 4.418 4.350 0.000 0.000 0.278 224 E C 0.256 176.880 176.600 0.040 0.000 1.049 224 E CA -0.069 56.354 56.400 0.038 0.000 0.876 224 E CB 1.218 30.948 29.700 0.050 0.000 1.035 224 E HN 0.180 nan 8.360 nan 0.000 0.419 225 A N 4.587 127.426 122.820 0.031 0.000 1.935 225 A HA -0.039 4.281 4.320 0.000 0.000 0.214 225 A C 0.961 178.562 177.584 0.028 0.000 1.178 225 A CA 0.639 52.693 52.037 0.028 0.000 0.640 225 A CB -0.192 18.820 19.000 0.021 0.000 0.825 225 A HN 0.694 nan 8.150 nan 0.000 0.447 226 D N 0.171 120.588 120.400 0.029 0.000 2.371 226 D HA 0.044 4.684 4.640 0.000 0.000 0.256 226 D C 0.827 177.147 176.300 0.034 0.000 1.193 226 D CA 0.025 54.041 54.000 0.027 0.000 0.881 226 D CB 0.877 41.691 40.800 0.024 0.000 1.143 226 D HN 0.309 nan 8.370 nan 0.000 0.473 227 K N 3.420 123.836 120.400 0.027 0.000 2.063 227 K HA -0.190 4.130 4.320 0.000 0.000 0.208 227 K C 1.458 178.074 176.600 0.027 0.000 1.048 227 K CA 1.314 57.617 56.287 0.026 0.000 0.928 227 K CB 0.237 32.743 32.500 0.010 0.000 0.713 227 K HN 0.506 nan 8.250 nan 0.000 0.442 228 E N 0.239 120.451 120.200 0.020 0.000 2.077 228 E HA -0.169 4.181 4.350 0.000 0.000 0.193 228 E C 1.998 178.620 176.600 0.037 0.000 0.989 228 E CA 1.200 57.611 56.400 0.018 0.000 0.800 228 E CB 0.091 29.798 29.700 0.011 0.000 0.746 228 E HN 0.263 nan 8.360 nan 0.000 0.452 229 K N 0.919 121.345 120.400 0.042 0.000 2.097 229 K HA -0.104 4.216 4.320 0.000 0.000 0.205 229 K C 2.107 178.759 176.600 0.086 0.000 1.050 229 K CA 0.758 57.077 56.287 0.054 0.000 0.938 229 K CB -0.021 32.505 32.500 0.043 0.000 0.718 229 K HN -0.007 nan 8.250 nan 0.000 0.442 230 K N 0.990 121.450 120.400 0.100 0.000 2.020 230 K HA -0.142 4.178 4.320 0.000 0.000 0.212 230 K C 2.142 178.904 176.600 0.271 0.000 1.050 230 K CA 1.354 57.739 56.287 0.163 0.000 0.929 230 K CB -0.223 32.364 32.500 0.145 0.000 0.714 230 K HN 0.087 nan 8.250 nan 0.000 0.443 231 L N 1.010 122.341 121.223 0.179 0.000 2.131 231 L HA -0.163 4.177 4.340 0.000 0.000 0.210 231 L C 2.197 179.193 176.870 0.210 0.000 1.092 231 L CA 0.914 55.847 54.840 0.155 0.000 0.759 231 L CB -0.244 41.807 42.059 -0.013 0.000 0.903 231 L HN 0.131 nan 8.230 nan 0.000 0.435 232 E N 0.130 120.414 120.200 0.141 0.000 2.338 232 E HA -0.109 4.241 4.350 0.000 0.000 0.197 232 E C 2.180 178.860 176.600 0.132 0.000 1.007 232 E CA 0.825 57.289 56.400 0.105 0.000 0.849 232 E CB -0.050 29.688 29.700 0.063 0.000 0.774 232 E HN 0.527 nan 8.360 nan 0.000 0.506 233 L N -0.281 121.048 121.223 0.176 0.000 2.478 233 L HA 0.029 4.369 4.340 0.000 0.000 0.223 233 L C 0.687 177.604 176.870 0.079 0.000 1.140 233 L CA -0.099 54.811 54.840 0.116 0.000 0.842 233 L CB -0.151 41.953 42.059 0.074 0.000 0.953 233 L HN -0.054 nan 8.230 nan 0.000 0.452 234 F N 1.254 121.225 119.950 0.036 0.000 2.450 234 F HA 0.116 4.643 4.527 0.000 0.000 0.339 234 F C -0.951 174.751 175.800 -0.163 0.000 1.146 234 F CA -1.755 56.190 58.000 -0.091 0.000 1.267 234 F CB 0.012 38.964 39.000 -0.081 0.000 1.178 234 F HN -0.173 nan 8.300 nan 0.000 0.585 235 P HA -0.105 nan 4.420 nan 0.000 0.241 235 P C -0.826 176.511 177.300 0.062 0.000 1.191 235 P CA 1.241 64.253 63.100 -0.147 0.000 0.771 235 P CB 0.156 31.642 31.700 -0.356 0.000 0.929 236 Y N 0.478 120.743 120.300 -0.058 0.000 2.479 236 Y HA 0.419 4.969 4.550 0.000 0.000 0.338 236 Y C -1.315 174.580 175.900 -0.009 0.000 1.055 236 Y CA -1.092 56.985 58.100 -0.038 0.000 1.023 236 Y CB 1.670 40.093 38.460 -0.061 0.000 1.287 236 Y HN -0.248 nan 8.280 nan 0.000 0.447 237 Q N 5.187 124.650 119.800 -0.563 0.000 2.356 237 Q HA 0.452 4.792 4.340 0.000 0.000 0.270 237 Q C -1.259 174.296 176.000 -0.741 0.000 1.058 237 Q CA -0.860 54.656 55.803 -0.478 0.000 0.802 237 Q CB 2.627 31.232 28.738 -0.221 0.000 1.303 237 Q HN 0.902 nan 8.270 nan 0.000 0.444 238 N N 0.333 118.735 118.700 -0.496 0.000 3.418 238 N HA 0.140 4.881 4.740 0.000 0.000 0.316 238 N C 0.021 175.435 175.510 -0.161 0.000 1.601 238 N CA -0.671 52.167 53.050 -0.352 0.000 0.805 238 N CB -0.012 38.282 38.487 -0.322 0.000 1.873 238 N HN 0.334 nan 8.380 nan 0.000 0.615 239 N N -0.794 117.854 118.700 -0.088 0.000 2.521 239 N HA 0.004 4.744 4.740 0.000 0.000 0.188 239 N C -0.385 175.113 175.510 -0.020 0.000 1.146 239 N CA 0.158 53.181 53.050 -0.045 0.000 0.893 239 N CB 0.003 38.476 38.487 -0.024 0.000 0.975 239 N HN 0.530 nan 8.380 nan 0.000 0.451 240 S N -0.282 115.409 115.700 -0.016 0.000 2.584 240 S HA 0.230 4.700 4.470 0.000 0.000 0.273 240 S C 0.659 175.266 174.600 0.013 0.000 1.311 240 S CA -0.361 57.854 58.200 0.025 0.000 1.034 240 S CB 0.775 64.008 63.200 0.056 0.000 0.939 240 S HN 0.243 nan 8.310 nan 0.000 0.513 241 K N 2.597 123.021 120.400 0.040 0.000 2.414 241 K HA 0.104 4.425 4.320 0.000 0.000 0.204 241 K C 0.627 177.236 176.600 0.014 0.000 1.026 241 K CA -0.102 56.187 56.287 0.004 0.000 1.108 241 K CB 0.108 32.606 32.500 -0.005 0.000 0.855 241 K HN 0.753 nan 8.250 nan 0.000 0.517 242 Y N 1.054 121.330 120.300 -0.040 0.000 2.128 242 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 242 Y C 1.801 177.662 175.900 -0.065 0.000 1.154 242 Y CA 1.500 59.580 58.100 -0.034 0.000 1.149 242 Y CB -0.056 38.396 38.460 -0.014 0.000 0.976 242 Y HN -0.205 nan 8.280 nan 0.000 0.505 243 V N 0.271 120.181 119.914 -0.007 0.000 2.407 243 V HA -0.320 3.800 4.120 0.000 0.000 0.248 243 V C 2.607 178.529 176.094 -0.286 0.000 1.055 243 V CA 1.729 63.924 62.300 -0.175 0.000 1.049 243 V CB -1.457 30.232 31.823 -0.225 0.000 0.662 243 V HN 0.580 nan 8.190 nan 0.000 0.455 244 A N -0.404 122.282 122.820 -0.224 0.000 1.969 244 A HA -0.231 4.089 4.320 0.000 0.000 0.218 244 A C 2.345 179.839 177.584 -0.151 0.000 1.169 244 A CA 1.961 53.888 52.037 -0.183 0.000 0.635 244 A CB -0.429 18.497 19.000 -0.123 0.000 0.810 244 A HN 0.519 nan 8.150 nan 0.000 0.445 245 K N -0.592 119.701 120.400 -0.177 0.000 2.097 245 K HA -0.131 4.190 4.320 0.000 0.000 0.205 245 K C 1.803 178.289 176.600 -0.190 0.000 1.050 245 K CA 1.265 57.447 56.287 -0.174 0.000 0.938 245 K CB -0.058 32.311 32.500 -0.217 0.000 0.718 245 K HN 0.171 nan 8.250 nan 0.000 0.442 246 K N 0.737 120.983 120.400 -0.256 0.000 2.186 246 K HA -0.055 4.265 4.320 0.000 0.000 0.202 246 K C 2.044 178.593 176.600 -0.085 0.000 1.052 246 K CA 0.349 56.527 56.287 -0.181 0.000 0.965 246 K CB -0.225 32.146 32.500 -0.215 0.000 0.746 246 K HN 0.126 nan 8.250 nan 0.000 0.457 247 L N 2.316 123.484 121.223 -0.092 0.000 2.079 247 L HA -0.198 4.142 4.340 0.000 0.000 0.210 247 L C 1.367 178.238 176.870 0.001 0.000 1.081 247 L CA 1.922 56.749 54.840 -0.022 0.000 0.752 247 L CB -0.543 41.475 42.059 -0.067 0.000 0.896 247 L HN 0.101 nan 8.230 nan 0.000 0.433 248 D N -0.965 119.420 120.400 -0.026 0.000 2.221 248 D HA -0.147 4.493 4.640 0.000 0.000 0.204 248 D C 2.215 178.515 176.300 0.001 0.000 0.982 248 D CA 1.467 55.461 54.000 -0.011 0.000 0.857 248 D CB -0.007 40.780 40.800 -0.023 0.000 0.934 248 D HN 0.610 nan 8.370 nan 0.000 0.475 249 S N -0.675 115.024 115.700 -0.001 0.000 2.524 249 S HA 0.082 4.552 4.470 0.000 0.000 0.216 249 S C 0.968 175.584 174.600 0.026 0.000 0.987 249 S CA -0.269 57.937 58.200 0.010 0.000 0.909 249 S CB 0.049 63.252 63.200 0.005 0.000 0.781 249 S HN 0.090 nan 8.310 nan 0.000 0.521 250 L N 3.032 124.277 121.223 0.036 0.000 2.321 250 L HA 0.455 4.795 4.340 0.000 0.000 0.272 250 L C 0.824 177.728 176.870 0.057 0.000 1.050 250 L CA -0.259 54.614 54.840 0.054 0.000 0.893 250 L CB 0.789 42.895 42.059 0.079 0.000 1.272 250 L HN 0.360 nan 8.230 nan 0.000 0.435 251 T N -2.274 112.306 114.554 0.044 0.000 2.966 251 T HA 0.181 4.531 4.350 0.000 0.000 0.254 251 T C 0.613 175.333 174.700 0.033 0.000 0.961 251 T CA -0.210 61.913 62.100 0.039 0.000 0.915 251 T CB 0.368 69.254 68.868 0.031 0.000 1.186 251 T HN 0.386 nan 8.240 nan 0.000 0.505 252 Q N 1.483 121.302 119.800 0.030 0.000 2.226 252 Q HA 0.414 4.754 4.340 0.000 0.000 0.256 252 Q C -2.083 173.930 176.000 0.022 0.000 0.962 252 Q CA -2.540 53.278 55.803 0.024 0.000 0.887 252 Q CB 1.876 30.627 28.738 0.022 0.000 1.282 252 Q HN -0.018 nan 8.270 nan 0.000 0.449 253 P HA -0.203 nan 4.420 nan 0.000 0.219 253 P C 0.991 178.298 177.300 0.011 0.000 1.146 253 P CA 1.304 64.410 63.100 0.010 0.000 0.808 253 P CB 0.193 31.896 31.700 0.005 0.000 0.779 254 S N -2.216 113.493 115.700 0.015 0.000 2.474 254 S HA -0.106 4.364 4.470 0.000 0.000 0.235 254 S C 1.038 175.652 174.600 0.025 0.000 0.997 254 S CA 0.495 58.706 58.200 0.018 0.000 0.949 254 S CB -0.749 62.463 63.200 0.020 0.000 0.766 254 S HN 0.232 nan 8.310 nan 0.000 0.517 258 K N 1.029 121.452 120.400 0.038 0.000 2.097 258 K HA 0.087 4.407 4.320 0.000 0.000 0.206 258 K C 2.019 178.677 176.600 0.096 0.000 1.049 258 K CA 1.110 57.434 56.287 0.062 0.000 0.933 258 K CB -0.162 32.382 32.500 0.073 0.000 0.717 258 K HN 0.079 nan 8.250 nan 0.000 0.442 259 L N 1.848 123.128 121.223 0.095 0.000 2.093 259 L HA -0.111 4.229 4.340 0.000 0.000 0.208 259 L C 0.916 177.877 176.870 0.151 0.000 1.085 259 L CA 1.437 56.361 54.840 0.140 0.000 0.755 259 L CB -0.340 41.783 42.059 0.106 0.000 0.904 259 L HN 0.150 nan 8.230 nan 0.000 0.435 263 Y N -0.397 120.112 120.300 0.349 0.000 2.128 263 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 263 Y C 2.447 178.496 175.900 0.248 0.000 1.154 263 Y CA 2.741 60.980 58.100 0.232 0.000 1.149 263 Y CB -0.246 38.193 38.460 -0.035 0.000 0.976 263 Y HN 0.387 nan 8.280 nan 0.000 0.505 264 Y N -0.208 120.287 120.300 0.325 0.000 2.242 264 Y HA -0.222 4.328 4.550 0.000 0.000 0.291 264 Y C 2.256 178.212 175.900 0.092 0.000 1.137 264 Y CA 1.544 59.762 58.100 0.196 0.000 1.181 264 Y CB -0.557 38.006 38.460 0.172 0.000 0.989 264 Y HN 0.310 nan 8.280 nan 0.000 0.527 265 L N -0.654 120.691 121.223 0.204 0.000 2.042 265 L HA -0.186 4.154 4.340 0.000 0.000 0.210 265 L C 2.629 179.507 176.870 0.013 0.000 1.076 265 L CA 2.304 57.198 54.840 0.091 0.000 0.749 265 L CB -1.377 40.778 42.059 0.160 0.000 0.893 265 L HN 0.267 nan 8.230 nan 0.000 0.432 266 S N -0.920 114.827 115.700 0.078 0.000 2.359 266 S HA -0.213 4.257 4.470 0.000 0.000 0.224 266 S C 2.053 176.631 174.600 -0.037 0.000 1.035 266 S CA 1.716 59.964 58.200 0.081 0.000 1.018 266 S CB -0.611 62.702 63.200 0.188 0.000 0.876 266 S HN 0.472 nan 8.310 nan 0.000 0.448 267 L N 1.595 122.714 121.223 -0.173 0.000 2.017 267 L HA 0.068 4.408 4.340 0.000 0.000 0.208 267 L C 2.200 178.838 176.870 -0.387 0.000 1.073 267 L CA 1.729 56.397 54.840 -0.285 0.000 0.745 267 L CB -0.738 41.125 42.059 -0.326 0.000 0.894 267 L HN 0.410 nan 8.230 nan 0.000 0.432 268 L N -1.277 119.676 121.223 -0.449 0.000 2.046 268 L HA -0.247 4.093 4.340 0.000 0.000 0.208 268 L C 2.548 179.231 176.870 -0.312 0.000 1.077 268 L CA 1.271 55.840 54.840 -0.451 0.000 0.747 268 L CB -0.580 41.220 42.059 -0.432 0.000 0.896 268 L HN 0.322 nan 8.230 nan 0.000 0.432 269 L N -0.534 120.550 121.223 -0.232 0.000 2.046 269 L HA -0.146 4.194 4.340 0.000 0.000 0.208 269 L C 2.683 179.317 176.870 -0.393 0.000 1.077 269 L CA 1.387 56.130 54.840 -0.161 0.000 0.747 269 L CB -1.107 40.937 42.059 -0.024 0.000 0.896 269 L HN 0.321 nan 8.230 nan 0.000 0.432 270 G N -0.462 107.875 108.800 -0.771 0.000 2.421 270 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 270 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 270 G C 1.580 176.041 174.900 -0.732 0.000 1.171 270 G CA 0.971 45.148 45.100 -1.538 0.000 0.775 270 G HN 0.193 nan 8.290 nan 0.000 0.543 271 V N -0.172 119.473 119.914 -0.448 0.000 2.295 271 V HA -0.189 3.931 4.120 0.000 0.000 0.246 271 V C 2.275 178.236 176.094 -0.221 0.000 1.049 271 V CA 1.809 63.932 62.300 -0.294 0.000 1.024 271 V CB -0.756 30.885 31.823 -0.302 0.000 0.648 271 V HN 0.457 nan 8.190 nan 0.000 0.447 272 Y N 1.398 121.509 120.300 -0.315 0.000 2.097 272 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 272 Y C 2.567 178.354 175.900 -0.189 0.000 1.152 272 Y CA 2.165 60.124 58.100 -0.236 0.000 1.136 272 Y CB -0.286 38.039 38.460 -0.225 0.000 0.975 272 Y HN 0.352 nan 8.280 nan 0.000 0.498 273 E N -0.490 119.557 120.200 -0.255 0.000 2.204 273 E HA -0.164 4.186 4.350 0.000 0.000 0.195 273 E C 0.677 177.145 176.600 -0.221 0.000 0.990 273 E CA 0.899 57.153 56.400 -0.243 0.000 0.821 273 E CB -0.132 29.534 29.700 -0.056 0.000 0.750 273 E HN 0.514 nan 8.360 nan 0.000 0.477 274 N N 1.086 119.654 118.700 -0.221 0.000 2.380 274 N HA 0.025 4.765 4.740 0.000 0.000 0.255 274 N C 0.932 176.367 175.510 -0.125 0.000 1.158 274 N CA -0.022 52.943 53.050 -0.141 0.000 0.878 274 N CB 0.431 38.851 38.487 -0.111 0.000 1.138 274 N HN 0.251 nan 8.380 nan 0.000 0.509 275 R N 0.364 120.750 120.500 -0.190 0.000 2.241 275 R HA -0.003 4.337 4.340 0.000 0.000 0.224 275 R C 1.136 177.383 176.300 -0.089 0.000 1.101 275 R CA 0.814 56.824 56.100 -0.150 0.000 0.995 275 R CB -0.166 29.983 30.300 -0.252 0.000 0.870 275 R HN 0.089 nan 8.270 nan 0.000 0.463 276 R N 0.934 121.384 120.500 -0.084 0.000 2.276 276 R HA 0.159 4.499 4.340 0.000 0.000 0.196 276 R C 0.197 176.467 176.300 -0.050 0.000 0.961 276 R CA 0.043 56.118 56.100 -0.042 0.000 1.024 276 R CB 0.304 30.580 30.300 -0.039 0.000 0.940 276 R HN -0.028 nan 8.270 nan 0.000 0.480 277 V N 2.616 122.495 119.914 -0.058 0.000 2.655 277 V HA -0.058 4.062 4.120 0.000 0.000 0.300 277 V C 0.616 176.551 176.094 -0.265 0.000 1.044 277 V CA 0.558 62.805 62.300 -0.088 0.000 1.095 277 V CB 1.014 32.822 31.823 -0.024 0.000 0.952 277 V HN 0.255 nan 8.190 nan 0.000 0.485 278 N N 2.962 121.431 118.700 -0.385 0.000 2.204 278 N HA 0.145 4.885 4.740 0.000 0.000 0.219 278 N C -0.296 174.711 175.510 -0.838 0.000 1.151 278 N CA -0.166 52.450 53.050 -0.725 0.000 0.867 278 N CB 0.089 38.379 38.487 -0.330 0.000 1.043 278 N HN 0.950 nan 8.380 nan 0.000 0.516 279 N N -2.105 116.308 118.700 -0.477 0.000 2.484 279 N HA 0.182 4.922 4.740 0.000 0.000 0.269 279 N C 0.344 175.968 175.510 0.191 0.000 1.237 279 N CA -0.798 52.207 53.050 -0.075 0.000 0.838 279 N CB 1.786 40.248 38.487 -0.041 0.000 1.593 279 N HN -0.272 nan 8.380 nan 0.000 0.485 280 K N -0.060 120.500 120.400 0.267 0.000 2.020 280 K HA -0.218 4.102 4.320 0.000 0.000 0.212 280 K C 1.367 178.023 176.600 0.093 0.000 1.050 280 K CA 2.759 59.153 56.287 0.178 0.000 0.929 280 K CB -0.594 31.971 32.500 0.108 0.000 0.714 280 K HN 0.817 nan 8.250 nan 0.000 0.443 281 T N -0.347 114.244 114.554 0.062 0.000 2.720 281 T HA -0.112 4.238 4.350 0.000 0.000 0.268 281 T C 1.756 176.475 174.700 0.031 0.000 1.037 281 T CA 1.054 63.176 62.100 0.036 0.000 1.144 281 T CB -0.178 68.704 68.868 0.024 0.000 0.864 281 T HN 0.124 nan 8.240 nan 0.000 0.444 282 K N 0.830 121.247 120.400 0.028 0.000 2.148 282 K HA 0.162 4.482 4.320 0.000 0.000 0.204 282 K C 2.237 178.854 176.600 0.029 0.000 1.050 282 K CA 0.567 56.863 56.287 0.016 0.000 0.942 282 K CB -0.774 31.721 32.500 -0.009 0.000 0.724 282 K HN 0.343 nan 8.250 nan 0.000 0.446 283 L N 1.332 122.590 121.223 0.059 0.000 2.027 283 L HA -0.086 4.254 4.340 0.000 0.000 0.206 283 L C 2.041 178.931 176.870 0.034 0.000 1.074 283 L CA 1.384 56.260 54.840 0.061 0.000 0.745 283 L CB -0.515 41.614 42.059 0.117 0.000 0.898 283 L HN 0.034 nan 8.230 nan 0.000 0.433 284 L N -0.615 120.628 121.223 0.034 0.000 2.127 284 L HA -0.225 4.116 4.340 0.000 0.000 0.211 284 L C 2.407 179.296 176.870 0.031 0.000 1.089 284 L CA 1.360 56.216 54.840 0.027 0.000 0.757 284 L CB -0.689 41.384 42.059 0.024 0.000 0.899 284 L HN 0.379 nan 8.230 nan 0.000 0.434 285 E N -0.224 119.994 120.200 0.030 0.000 2.265 285 E HA -0.162 4.188 4.350 0.000 0.000 0.196 285 E C 1.957 178.581 176.600 0.039 0.000 0.996 285 E CA 0.537 56.954 56.400 0.029 0.000 0.832 285 E CB 0.098 29.810 29.700 0.021 0.000 0.756 285 E HN 0.369 nan 8.360 nan 0.000 0.491 286 R N -0.091 120.439 120.500 0.049 0.000 2.280 286 R HA 0.199 4.539 4.340 0.000 0.000 0.195 286 R C 0.831 177.215 176.300 0.140 0.000 0.935 286 R CA 0.256 56.407 56.100 0.084 0.000 1.033 286 R CB -0.008 30.335 30.300 0.070 0.000 0.964 286 R HN 0.142 nan 8.270 nan 0.000 0.489 287 L N 0.233 121.515 121.223 0.098 0.000 2.331 287 L HA 0.359 4.699 4.340 0.000 0.000 0.268 287 L C 0.350 177.272 176.870 0.086 0.000 1.015 287 L CA -0.875 54.037 54.840 0.120 0.000 0.807 287 L CB 0.788 42.877 42.059 0.051 0.000 1.293 287 L HN -0.154 nan 8.230 nan 0.000 0.451 288 N N -0.051 118.698 118.700 0.082 0.000 3.228 288 N HA 0.125 4.865 4.740 0.000 0.000 0.289 288 N C -0.625 174.920 175.510 0.057 0.000 1.419 288 N CA -0.071 53.014 53.050 0.058 0.000 1.088 288 N CB 0.024 38.543 38.487 0.053 0.000 1.357 288 N HN 0.581 nan 8.380 nan 0.000 0.504 289 S N 0.487 116.219 115.700 0.053 0.000 3.628 289 S HA -0.123 4.347 4.470 0.000 0.000 0.373 289 S C -2.255 172.394 174.600 0.082 0.000 0.968 289 S CA 0.190 58.424 58.200 0.057 0.000 1.215 289 S CB -1.450 61.782 63.200 0.053 0.000 0.912 289 S HN 0.594 nan 8.310 nan 0.000 0.495 290 P HA 0.365 nan 4.420 nan 0.000 0.274 290 P C -2.611 174.756 177.300 0.112 0.000 1.237 290 P CA -1.430 61.756 63.100 0.143 0.000 0.793 290 P CB -0.291 31.468 31.700 0.099 0.000 0.977 291 P HA 0.033 nan 4.420 nan 0.000 0.261 291 P C 1.015 178.315 177.300 0.001 0.000 1.183 291 P CA 0.318 63.450 63.100 0.053 0.000 0.761 291 P CB 0.239 31.983 31.700 0.073 0.000 0.785 292 E N 3.447 123.624 120.200 -0.038 0.000 2.147 292 E HA -0.235 4.115 4.350 0.000 0.000 0.199 292 E C 1.546 178.096 176.600 -0.083 0.000 1.005 292 E CA 0.876 57.246 56.400 -0.051 0.000 0.810 292 E CB -0.248 29.420 29.700 -0.053 0.000 0.736 292 E HN 0.491 nan 8.360 nan 0.000 0.460 293 I N 0.414 120.881 120.570 -0.173 0.000 2.335 293 I HA -0.302 3.868 4.170 0.000 0.000 0.251 293 I C 1.875 177.951 176.117 -0.068 0.000 1.129 293 I CA 1.002 62.181 61.300 -0.202 0.000 1.402 293 I CB 0.056 37.764 38.000 -0.486 0.000 1.069 293 I HN 0.240 nan 8.210 nan 0.000 0.424 294 L N -0.502 120.722 121.223 0.002 0.000 2.056 294 L HA -0.180 4.160 4.340 0.000 0.000 0.207 294 L C 2.519 179.430 176.870 0.068 0.000 1.078 294 L CA 0.886 55.800 54.840 0.123 0.000 0.749 294 L CB -0.739 41.453 42.059 0.221 0.000 0.901 294 L HN 0.097 nan 8.230 nan 0.000 0.433 295 V N -0.195 119.722 119.914 0.004 0.000 2.343 295 V HA -0.276 3.844 4.120 0.000 0.000 0.247 295 V C 2.167 178.230 176.094 -0.051 0.000 1.051 295 V CA 1.822 64.096 62.300 -0.044 0.000 1.036 295 V CB -0.515 31.282 31.823 -0.044 0.000 0.654 295 V HN 0.422 nan 8.190 nan 0.000 0.451 296 D N 0.676 121.053 120.400 -0.038 0.000 2.123 296 D HA -0.140 4.500 4.640 0.000 0.000 0.196 296 D C 2.197 178.484 176.300 -0.021 0.000 0.992 296 D CA 1.747 55.723 54.000 -0.040 0.000 0.833 296 D CB -0.541 40.233 40.800 -0.042 0.000 0.954 296 D HN 0.488 nan 8.370 nan 0.000 0.455 297 G N 0.759 109.568 108.800 0.016 0.000 2.418 297 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 297 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 297 G C 1.845 176.807 174.900 0.103 0.000 1.158 297 G CA 0.312 45.449 45.100 0.062 0.000 0.771 297 G HN 0.262 nan 8.290 nan 0.000 0.545 298 I N 0.426 121.056 120.570 0.099 0.000 2.202 298 I HA -0.111 4.059 4.170 0.000 0.000 0.242 298 I C 2.675 178.822 176.117 0.049 0.000 1.091 298 I CA 0.684 62.063 61.300 0.131 0.000 1.368 298 I CB -0.163 37.762 38.000 -0.125 0.000 1.058 298 I HN 0.118 nan 8.210 nan 0.000 0.410 299 L N 0.225 121.376 121.223 -0.119 0.000 2.083 299 L HA -0.184 4.156 4.340 0.000 0.000 0.209 299 L C 2.747 179.540 176.870 -0.127 0.000 1.083 299 L CA 1.666 56.355 54.840 -0.252 0.000 0.752 299 L CB -0.779 41.082 42.059 -0.331 0.000 0.899 299 L HN 0.380 nan 8.230 nan 0.000 0.433 300 S N -0.218 115.444 115.700 -0.063 0.000 2.428 300 S HA -0.093 4.377 4.470 0.000 0.000 0.230 300 S C 1.957 176.511 174.600 -0.076 0.000 1.014 300 S CA 0.446 58.615 58.200 -0.051 0.000 0.957 300 S CB -0.112 63.068 63.200 -0.033 0.000 0.784 300 S HN 0.434 nan 8.310 nan 0.000 0.499 301 R N -0.931 119.511 120.500 -0.097 0.000 2.335 301 R HA 0.356 4.696 4.340 0.000 0.000 0.210 301 R C 0.116 176.121 176.300 -0.491 0.000 0.892 301 R CA 0.239 56.158 56.100 -0.302 0.000 1.048 301 R CB 0.134 30.181 30.300 -0.421 0.000 1.067 301 R HN 0.475 nan 8.270 nan 0.000 0.524 302 F N 0.349 120.195 119.950 -0.173 0.000 2.724 302 F HA 0.184 4.711 4.527 0.000 0.000 0.310 302 F C 0.617 176.321 175.800 -0.159 0.000 1.107 302 F CA -0.437 57.454 58.000 -0.182 0.000 1.218 302 F CB 1.221 40.085 39.000 -0.226 0.000 1.042 302 F HN -0.168 nan 8.300 nan 0.000 0.540 303 T N -2.143 112.406 114.554 -0.008 0.000 2.865 303 T HA 0.792 5.142 4.350 0.000 0.000 0.294 303 T C -0.958 173.763 174.700 0.034 0.000 1.119 303 T CA -0.760 61.335 62.100 -0.008 0.000 1.007 303 T CB 1.998 70.811 68.868 -0.091 0.000 1.225 303 T HN -0.263 nan 8.240 nan 0.000 0.515 304 V N 1.589 121.569 119.914 0.111 0.000 2.628 304 V HA 0.511 4.631 4.120 0.000 0.000 0.306 304 V C 0.079 176.285 176.094 0.187 0.000 1.045 304 V CA -1.077 61.306 62.300 0.138 0.000 0.905 304 V CB 1.628 33.561 31.823 0.184 0.000 0.997 304 V HN 0.880 nan 8.190 nan 0.000 0.436 305 I N 4.417 125.067 120.570 0.133 0.000 2.474 305 I HA 0.267 4.437 4.170 0.000 0.000 0.287 305 I C 0.460 176.642 176.117 0.109 0.000 1.048 305 I CA -0.027 61.350 61.300 0.127 0.000 1.383 305 I CB 0.818 38.868 38.000 0.083 0.000 1.412 305 I HN 0.682 nan 8.210 nan 0.000 0.531 306 K N 6.383 126.838 120.400 0.093 0.000 2.159 306 K HA 0.699 5.019 4.320 0.000 0.000 0.266 306 K C -2.553 174.049 176.600 0.003 0.000 0.975 306 K CA -1.658 54.649 56.287 0.034 0.000 0.865 306 K CB 0.508 33.003 32.500 -0.009 0.000 1.087 306 K HN 0.202 nan 8.250 nan 0.000 0.446 314 K N 1.000 121.403 120.400 0.005 0.000 2.225 314 K HA 0.453 4.773 4.320 0.000 0.000 0.204 314 K C -0.738 175.866 176.600 0.007 0.000 1.047 314 K CA 0.822 57.112 56.287 0.004 0.000 0.970 314 K CB 0.087 32.587 32.500 0.001 0.000 0.939 314 K HN 0.345 nan 8.250 nan 0.000 0.472 315 D N -0.521 119.885 120.400 0.009 0.000 2.753 315 D HA 0.223 4.863 4.640 0.000 0.000 0.224 315 D C -1.336 174.979 176.300 0.024 0.000 1.213 315 D CA -0.579 53.431 54.000 0.017 0.000 0.833 315 D CB 1.857 42.664 40.800 0.012 0.000 1.607 315 D HN -0.129 nan 8.370 nan 0.000 0.463 316 R N 1.057 121.583 120.500 0.043 0.000 2.202 316 R HA 0.470 4.810 4.340 0.000 0.000 0.334 316 R C -0.261 176.094 176.300 0.091 0.000 1.036 316 R CA -0.526 55.612 56.100 0.063 0.000 0.878 316 R CB 1.001 31.344 30.300 0.071 0.000 1.067 316 R HN 0.440 nan 8.270 nan 0.000 0.457 317 S N 3.239 118.975 115.700 0.060 0.000 2.585 317 S HA 0.451 4.921 4.470 0.000 0.000 0.277 317 S C -0.505 174.162 174.600 0.112 0.000 1.241 317 S CA -0.686 57.524 58.200 0.017 0.000 1.041 317 S CB 0.753 63.933 63.200 -0.033 0.000 0.987 317 S HN 0.571 nan 8.310 nan 0.000 0.512 318 Y N 0.219 120.554 120.300 0.058 0.000 2.669 318 Y HA 0.877 5.427 4.550 0.000 0.000 0.335 318 Y C -1.436 174.567 175.900 0.172 0.000 1.116 318 Y CA -2.090 56.062 58.100 0.087 0.000 1.081 318 Y CB 0.995 39.484 38.460 0.049 0.000 1.297 318 Y HN 0.688 nan 8.280 nan 0.000 0.484 319 F N 1.658 121.754 119.950 0.243 0.000 2.581 319 F HA 0.668 5.195 4.527 0.000 0.000 0.311 319 F C -1.907 174.005 175.800 0.186 0.000 1.113 319 F CA -1.919 56.157 58.000 0.127 0.000 0.935 319 F CB 1.619 40.642 39.000 0.039 0.000 1.232 319 F HN 0.528 nan 8.300 nan 0.000 0.445 320 I N 6.213 126.389 120.570 -0.657 0.000 2.307 320 I HA 0.196 4.366 4.170 0.000 0.000 0.287 320 I C -0.634 174.858 176.117 -1.042 0.000 1.054 320 I CA -0.642 60.325 61.300 -0.554 0.000 1.218 320 I CB 0.474 38.336 38.000 -0.230 0.000 1.398 320 I HN 0.530 nan 8.210 nan 0.000 0.475 321 D N 7.189 127.161 120.400 -0.714 0.000 2.411 321 D HA 0.239 4.879 4.640 0.000 0.000 0.251 321 D C -2.096 174.112 176.300 -0.153 0.000 1.201 321 D CA -2.234 51.530 54.000 -0.393 0.000 0.996 321 D CB 0.461 41.270 40.800 0.013 0.000 1.101 321 D HN 0.088 nan 8.370 nan 0.000 0.504 322 P HA -0.149 nan 4.420 nan 0.000 0.216 322 P C 1.299 178.603 177.300 0.005 0.000 1.150 322 P CA 1.709 64.807 63.100 -0.003 0.000 0.837 322 P CB 0.108 31.825 31.700 0.028 0.000 0.786 323 Q N -1.023 118.783 119.800 0.010 0.000 2.084 323 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 323 Q C 1.918 177.929 176.000 0.017 0.000 0.978 323 Q CA 1.107 56.920 55.803 0.017 0.000 0.844 323 Q CB -0.493 28.257 28.738 0.020 0.000 0.898 323 Q HN 0.318 nan 8.270 nan 0.000 0.426 324 N N 0.776 119.475 118.700 -0.002 0.000 2.188 324 N HA -0.148 4.592 4.740 0.000 0.000 0.184 324 N C 1.457 176.998 175.510 0.052 0.000 1.018 324 N CA 1.066 54.128 53.050 0.020 0.000 0.858 324 N CB -0.058 38.414 38.487 -0.024 0.000 0.989 324 N HN 0.360 nan 8.380 nan 0.000 0.426 325 E N 0.680 120.894 120.200 0.025 0.000 2.051 325 E HA -0.154 4.196 4.350 0.000 0.000 0.192 325 E C 1.005 177.641 176.600 0.061 0.000 0.991 325 E CA 0.956 57.409 56.400 0.089 0.000 0.799 325 E CB -0.019 29.742 29.700 0.101 0.000 0.748 325 E HN 0.300 nan 8.360 nan 0.000 0.449 326 D N 0.519 120.940 120.400 0.035 0.000 2.144 326 D HA -0.147 4.493 4.640 0.000 0.000 0.199 326 D C 1.780 178.101 176.300 0.035 0.000 0.984 326 D CA 0.954 54.959 54.000 0.008 0.000 0.834 326 D CB -0.117 40.691 40.800 0.012 0.000 0.955 326 D HN 0.066 nan 8.370 nan 0.000 0.465 327 K N 0.479 120.936 120.400 0.095 0.000 2.026 327 K HA -0.095 4.225 4.320 0.000 0.000 0.208 327 K C 2.234 179.019 176.600 0.308 0.000 1.048 327 K CA 0.802 57.210 56.287 0.201 0.000 0.929 327 K CB -0.152 32.437 32.500 0.147 0.000 0.713 327 K HN 0.053 nan 8.250 nan 0.000 0.439 328 I N 1.301 121.982 120.570 0.184 0.000 2.163 328 I HA -0.325 3.846 4.170 0.000 0.000 0.243 328 I C 2.209 178.254 176.117 -0.120 0.000 1.085 328 I CA 1.210 62.454 61.300 -0.095 0.000 1.347 328 I CB -0.231 37.647 38.000 -0.203 0.000 1.044 328 I HN 0.184 nan 8.210 nan 0.000 0.408 329 L N -0.400 120.713 121.223 -0.184 0.000 2.046 329 L HA -0.258 4.082 4.340 0.000 0.000 0.208 329 L C 2.692 179.445 176.870 -0.194 0.000 1.077 329 L CA 1.190 55.851 54.840 -0.298 0.000 0.747 329 L CB -0.681 41.163 42.059 -0.358 0.000 0.896 329 L HN 0.401 nan 8.230 nan 0.000 0.432 330 C N -1.382 117.873 119.300 -0.075 0.000 2.425 330 C HA -0.182 4.278 4.460 0.000 0.000 0.277 330 C C 2.682 177.629 174.990 -0.072 0.000 1.280 330 C CA 0.283 59.243 59.018 -0.096 0.000 1.744 330 C CB -0.844 26.874 27.740 -0.036 0.000 1.989 330 C HN 0.438 nan 8.230 nan 0.000 0.491 331 Y N 0.826 121.087 120.300 -0.066 0.000 2.200 331 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 331 Y C 2.314 178.184 175.900 -0.049 0.000 1.137 331 Y CA 1.272 59.369 58.100 -0.004 0.000 1.163 331 Y CB -0.544 38.013 38.460 0.162 0.000 0.988 331 Y HN 0.276 nan 8.280 nan 0.000 0.518 332 I N -0.576 120.006 120.570 0.020 0.000 2.179 332 I HA -0.342 3.828 4.170 0.000 0.000 0.242 332 I C 2.108 178.175 176.117 -0.082 0.000 1.088 332 I CA 1.381 62.642 61.300 -0.065 0.000 1.357 332 I CB -0.487 37.397 38.000 -0.193 0.000 1.051 332 I HN 0.180 nan 8.210 nan 0.000 0.409 333 L N 0.291 121.400 121.223 -0.189 0.000 2.083 333 L HA -0.195 4.145 4.340 0.000 0.000 0.209 333 L C 2.832 179.668 176.870 -0.056 0.000 1.083 333 L CA 1.225 55.916 54.840 -0.248 0.000 0.752 333 L CB -0.853 40.773 42.059 -0.723 0.000 0.899 333 L HN 0.255 nan 8.230 nan 0.000 0.433 334 A N 0.520 123.279 122.820 -0.101 0.000 1.902 334 A HA -0.173 4.147 4.320 0.000 0.000 0.217 334 A C 2.218 179.883 177.584 0.135 0.000 1.181 334 A CA 1.460 53.465 52.037 -0.053 0.000 0.623 334 A CB -0.579 18.236 19.000 -0.308 0.000 0.818 334 A HN 0.338 nan 8.150 nan 0.000 0.443 335 I N -0.146 120.493 120.570 0.115 0.000 2.179 335 I HA -0.168 4.002 4.170 0.000 0.000 0.242 335 I C 1.212 177.416 176.117 0.145 0.000 1.088 335 I CA 0.535 61.933 61.300 0.163 0.000 1.357 335 I CB -0.383 37.709 38.000 0.153 0.000 1.051 335 I HN 0.270 nan 8.210 nan 0.000 0.409 339 L N 1.275 122.502 121.223 0.006 0.000 2.141 339 L HA -0.083 4.257 4.340 0.000 0.000 0.209 339 L C 0.763 177.623 176.870 -0.016 0.000 1.094 339 L CA 1.429 56.283 54.840 0.023 0.000 0.763 339 L CB -0.147 41.947 42.059 0.058 0.000 0.908 339 L HN 0.094 nan 8.230 nan 0.000 0.437 340 D N -0.135 120.225 120.400 -0.066 0.000 2.358 340 D HA 0.051 4.692 4.640 0.000 0.000 0.224 340 D C -0.039 176.236 176.300 -0.040 0.000 1.123 340 D CA -0.025 53.956 54.000 -0.032 0.000 0.833 340 D CB -0.227 40.567 40.800 -0.009 0.000 0.946 340 D HN 0.200 nan 8.370 nan 0.000 0.505 341 N N -0.101 118.542 118.700 -0.096 0.000 2.727 341 N HA -0.270 4.470 4.740 0.000 0.000 0.249 341 N C -0.519 175.082 175.510 0.151 0.000 1.048 341 N CA 0.227 53.304 53.050 0.044 0.000 0.714 341 N CB -1.743 36.818 38.487 0.124 0.000 0.959 341 N HN 0.164 nan 8.380 nan 0.000 0.544 342 F N -3.490 116.473 119.950 0.022 0.000 3.034 342 F HA -0.261 4.266 4.527 0.000 0.000 0.286 342 F C -0.087 175.713 175.800 0.001 0.000 0.804 342 F CA 0.584 58.582 58.000 -0.002 0.000 1.161 342 F CB -1.704 37.283 39.000 -0.022 0.000 1.317 342 F HN 0.229 nan 8.300 nan 0.000 0.453 343 I N 0.352 120.968 120.570 0.077 0.000 2.493 343 I HA 0.434 4.604 4.170 0.000 0.000 0.279 343 I C -0.565 175.565 176.117 0.021 0.000 1.045 343 I CA -0.751 60.607 61.300 0.097 0.000 1.106 343 I CB 1.474 39.603 38.000 0.215 0.000 1.216 343 I HN -0.230 nan 8.210 nan 0.000 0.459 344 V N 5.210 125.052 119.914 -0.120 0.000 2.417 344 V HA 0.311 4.431 4.120 0.000 0.000 0.291 344 V C 0.096 176.020 176.094 -0.284 0.000 1.024 344 V CA -0.747 61.441 62.300 -0.187 0.000 0.861 344 V CB 1.882 33.574 31.823 -0.219 0.000 0.985 344 V HN 0.618 nan 8.190 nan 0.000 0.436 345 E N 4.197 124.188 120.200 -0.348 0.000 2.223 345 E HA 0.226 4.576 4.350 0.000 0.000 0.282 345 E C 0.429 176.849 176.600 -0.300 0.000 1.046 345 E CA -0.474 55.655 56.400 -0.451 0.000 0.857 345 E CB 1.199 30.617 29.700 -0.471 0.000 1.055 345 E HN 0.454 nan 8.360 nan 0.000 0.409 346 I N 2.362 122.726 120.570 -0.344 0.000 2.163 346 I HA -0.229 3.942 4.170 0.000 0.000 0.240 346 I C 2.071 178.093 176.117 -0.159 0.000 1.081 346 I CA 1.347 62.543 61.300 -0.173 0.000 1.353 346 I CB -1.326 36.585 38.000 -0.147 0.000 1.054 346 I HN 0.542 nan 8.210 nan 0.000 0.407 347 T N 2.305 116.690 114.554 -0.282 0.000 2.597 347 T HA -0.138 4.212 4.350 0.000 0.000 0.267 347 T C -0.254 174.437 174.700 -0.015 0.000 1.053 347 T CA 2.101 64.124 62.100 -0.129 0.000 1.165 347 T CB -1.571 67.231 68.868 -0.111 0.000 0.863 347 T HN 0.230 nan 8.240 nan 0.000 0.427 348 P HA -0.016 nan 4.420 nan 0.000 0.216 348 P C 1.568 178.908 177.300 0.067 0.000 1.150 348 P CA 0.529 63.665 63.100 0.060 0.000 0.837 348 P CB -0.139 31.607 31.700 0.077 0.000 0.786 349 L N -0.223 121.009 121.223 0.014 0.000 2.056 349 L HA -0.040 4.300 4.340 0.000 0.000 0.207 349 L C 2.269 179.107 176.870 -0.052 0.000 1.078 349 L CA 1.881 56.694 54.840 -0.045 0.000 0.749 349 L CB -1.654 40.397 42.059 -0.013 0.000 0.901 349 L HN -0.121 nan 8.230 nan 0.000 0.433 350 A N -1.582 121.231 122.820 -0.012 0.000 1.908 350 A HA -0.296 4.024 4.320 0.000 0.000 0.218 350 A C 2.407 180.002 177.584 0.019 0.000 1.181 350 A CA 1.836 53.868 52.037 -0.008 0.000 0.627 350 A CB -1.060 17.943 19.000 0.006 0.000 0.818 350 A HN 0.687 nan 8.150 nan 0.000 0.445 351 H N -0.526 118.527 119.070 -0.029 0.000 2.353 351 H HA -0.160 4.396 4.556 0.000 0.000 0.300 351 H C 2.176 177.491 175.328 -0.022 0.000 1.090 351 H CA 2.112 58.153 56.048 -0.012 0.000 1.327 351 H CB 0.030 29.796 29.762 0.007 0.000 1.383 351 H HN 0.582 nan 8.280 nan 0.000 0.508 352 E N 0.989 121.211 120.200 0.037 0.000 2.058 352 E HA -0.136 4.215 4.350 0.000 0.000 0.194 352 E C 2.334 178.875 176.600 -0.099 0.000 0.997 352 E CA 1.372 57.742 56.400 -0.050 0.000 0.801 352 E CB -0.504 29.096 29.700 -0.166 0.000 0.746 352 E HN 0.519 nan 8.360 nan 0.000 0.450 353 L N 0.092 121.247 121.223 -0.114 0.000 2.554 353 L HA 0.100 4.440 4.340 0.000 0.000 0.226 353 L C 0.618 177.484 176.870 -0.006 0.000 1.137 353 L CA 0.337 55.128 54.840 -0.082 0.000 0.863 353 L CB -0.419 41.536 42.059 -0.172 0.000 0.985 353 L HN 0.232 nan 8.230 nan 0.000 0.451 354 N N 0.883 119.548 118.700 -0.059 0.000 2.756 354 N HA -0.198 4.542 4.740 0.000 0.000 0.248 354 N C -0.933 174.567 175.510 -0.018 0.000 1.062 354 N CA 0.608 53.621 53.050 -0.062 0.000 0.696 354 N CB -1.230 37.226 38.487 -0.051 0.000 0.946 354 N HN 0.267 nan 8.380 nan 0.000 0.548 355 L N -0.068 121.141 121.223 -0.024 0.000 2.341 355 L HA 0.456 4.796 4.340 0.000 0.000 0.267 355 L C 0.769 177.633 176.870 -0.010 0.000 1.009 355 L CA -1.043 53.789 54.840 -0.013 0.000 0.819 355 L CB 1.543 43.581 42.059 -0.035 0.000 1.323 355 L HN -0.025 nan 8.230 nan 0.000 0.425 356 K N 1.950 122.348 120.400 -0.003 0.000 2.382 356 K HA 0.096 4.416 4.320 0.000 0.000 0.275 356 K C -1.665 174.936 176.600 0.001 0.000 1.009 356 K CA -1.364 54.926 56.287 0.004 0.000 0.970 356 K CB 0.882 33.386 32.500 0.007 0.000 0.934 356 K HN 0.248 nan 8.250 nan 0.000 0.479 357 P HA -0.251 nan 4.420 nan 0.000 0.216 357 P C 1.259 178.562 177.300 0.006 0.000 1.150 357 P CA 1.405 64.505 63.100 -0.000 0.000 0.843 357 P CB 0.146 31.842 31.700 -0.007 0.000 0.787 358 S N -0.655 115.050 115.700 0.008 0.000 2.399 358 S HA -0.197 4.273 4.470 0.000 0.000 0.231 358 S C 2.020 176.627 174.600 0.012 0.000 1.022 358 S CA 1.460 59.668 58.200 0.012 0.000 0.983 358 S CB -0.799 62.408 63.200 0.012 0.000 0.803 358 S HN 0.004 nan 8.310 nan 0.000 0.480 359 K N 1.519 121.920 120.400 0.001 0.000 2.062 359 K HA 0.135 4.455 4.320 0.000 0.000 0.205 359 K C 1.900 178.483 176.600 -0.028 0.000 1.051 359 K CA 1.466 57.746 56.287 -0.011 0.000 0.941 359 K CB -0.954 31.536 32.500 -0.017 0.000 0.719 359 K HN 0.291 nan 8.250 nan 0.000 0.440 360 V N 0.184 120.083 119.914 -0.024 0.000 2.343 360 V HA -0.213 3.907 4.120 0.000 0.000 0.247 360 V C 2.281 178.424 176.094 0.081 0.000 1.051 360 V CA 1.655 63.937 62.300 -0.030 0.000 1.036 360 V CB -0.383 31.441 31.823 0.002 0.000 0.654 360 V HN 0.117 nan 8.190 nan 0.000 0.451 361 V N -0.368 119.608 119.914 0.104 0.000 2.287 361 V HA -0.291 3.830 4.120 0.000 0.000 0.248 361 V C 2.686 178.850 176.094 0.116 0.000 1.053 361 V CA 2.485 64.865 62.300 0.134 0.000 1.027 361 V CB -0.741 31.120 31.823 0.064 0.000 0.646 361 V HN 0.611 nan 8.190 nan 0.000 0.447 362 S N -0.510 115.224 115.700 0.056 0.000 2.359 362 S HA -0.165 4.305 4.470 0.000 0.000 0.224 362 S C 1.905 176.523 174.600 0.031 0.000 1.035 362 S CA 1.841 60.064 58.200 0.039 0.000 1.018 362 S CB -0.335 62.876 63.200 0.017 0.000 0.876 362 S HN 0.497 nan 8.310 nan 0.000 0.448 363 L N -0.334 120.876 121.223 -0.021 0.000 2.093 363 L HA -0.018 4.322 4.340 0.000 0.000 0.208 363 L C 2.242 179.068 176.870 -0.074 0.000 1.085 363 L CA 1.084 55.870 54.840 -0.090 0.000 0.755 363 L CB -0.558 41.378 42.059 -0.205 0.000 0.904 363 L HN 0.283 nan 8.230 nan 0.000 0.435 364 F N 0.391 120.342 119.950 0.003 0.000 2.171 364 F HA -0.166 4.361 4.527 0.000 0.000 0.300 364 F C 2.676 178.511 175.800 0.058 0.000 1.090 364 F CA 1.289 59.306 58.000 0.027 0.000 1.293 364 F CB -0.391 38.618 39.000 0.016 0.000 1.013 364 F HN -0.087 nan 8.300 nan 0.000 0.486 365 R N -0.608 120.022 120.500 0.217 0.000 2.115 365 R HA -0.085 4.256 4.340 0.000 0.000 0.230 365 R C 2.148 178.521 176.300 0.121 0.000 1.111 365 R CA 1.116 57.301 56.100 0.142 0.000 0.976 365 R CB -0.609 29.746 30.300 0.091 0.000 0.870 365 R HN 0.141 nan 8.270 nan 0.000 0.445 366 V N 1.260 121.235 119.914 0.101 0.000 2.407 366 V HA -0.198 3.922 4.120 0.000 0.000 0.248 366 V C 2.045 178.233 176.094 0.157 0.000 1.055 366 V CA 1.514 63.869 62.300 0.092 0.000 1.049 366 V CB -0.296 31.558 31.823 0.051 0.000 0.662 366 V HN 0.302 nan 8.190 nan 0.000 0.455 367 L N 0.265 121.600 121.223 0.187 0.000 2.465 367 L HA 0.150 4.490 4.340 0.000 0.000 0.224 367 L C 1.778 178.979 176.870 0.550 0.000 1.145 367 L CA 1.008 56.036 54.840 0.314 0.000 0.834 367 L CB -0.506 41.679 42.059 0.210 0.000 0.944 367 L HN 0.572 nan 8.230 nan 0.000 0.451 368 G N -0.458 108.561 108.800 0.365 0.000 2.141 368 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 368 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 368 G C 0.353 175.431 174.900 0.297 0.000 0.982 368 G CA -0.001 45.253 45.100 0.258 0.000 0.662 368 G HN 0.511 nan 8.290 nan 0.000 0.527 369 A N -0.582 122.431 122.820 0.321 0.000 2.332 369 A HA 0.748 5.068 4.320 0.000 0.000 0.258 369 A C 0.327 177.981 177.584 0.117 0.000 1.087 369 A CA -0.020 52.159 52.037 0.236 0.000 0.802 369 A CB 0.417 19.565 19.000 0.247 0.000 1.042 369 A HN 0.813 nan 8.150 nan 0.000 0.489 370 I N 1.095 121.699 120.570 0.058 0.000 2.315 370 I HA 0.343 4.513 4.170 0.000 0.000 0.291 370 I C -0.501 175.608 176.117 -0.014 0.000 1.006 370 I CA -0.002 61.311 61.300 0.022 0.000 1.265 370 I CB 1.628 39.638 38.000 0.018 0.000 1.387 370 I HN 0.229 nan 8.210 nan 0.000 0.475 371 V N 6.988 126.899 119.914 -0.006 0.000 2.409 371 V HA 0.549 4.669 4.120 0.000 0.000 0.291 371 V C -0.013 176.074 176.094 -0.011 0.000 1.020 371 V CA -0.696 61.587 62.300 -0.029 0.000 0.848 371 V CB 1.240 33.059 31.823 -0.007 0.000 0.990 371 V HN 0.679 nan 8.190 nan 0.000 0.430 372 K N 2.065 122.457 120.400 -0.014 0.000 2.495 372 K HA 0.667 4.987 4.320 0.000 0.000 0.268 372 K C 0.134 176.743 176.600 0.015 0.000 1.008 372 K CA -0.774 55.516 56.287 0.006 0.000 0.882 372 K CB 2.278 34.788 32.500 0.015 0.000 1.443 372 K HN 0.807 nan 8.250 nan 0.000 0.447 373 G N 0.274 109.094 108.800 0.033 0.000 2.491 373 G HA2 0.385 4.345 3.960 0.000 0.000 0.242 373 G HA3 0.385 4.345 3.960 0.000 0.000 0.242 373 G C -0.208 174.747 174.900 0.091 0.000 1.266 373 G CA -0.268 44.868 45.100 0.061 0.000 0.844 373 G HN 0.596 nan 8.290 nan 0.000 0.571 374 A N 1.569 124.482 122.820 0.154 0.000 2.498 374 A HA 0.518 4.838 4.320 0.000 0.000 0.239 374 A C 1.243 178.902 177.584 0.125 0.000 1.068 374 A CA 0.506 52.661 52.037 0.196 0.000 0.766 374 A CB -0.150 19.049 19.000 0.331 0.000 1.003 374 A HN 1.378 nan 8.150 nan 0.000 0.497 375 T N -0.353 114.260 114.554 0.098 0.000 2.788 375 T HA 0.345 4.695 4.350 0.000 0.000 0.287 375 T C 1.476 176.200 174.700 0.040 0.000 1.007 375 T CA -0.133 62.000 62.100 0.054 0.000 1.005 375 T CB 0.506 69.395 68.868 0.035 0.000 1.012 375 T HN 1.412 nan 8.240 nan 0.000 0.530 376 V N -0.136 119.789 119.914 0.018 0.000 2.282 376 V HA -0.110 4.010 4.120 0.000 0.000 0.249 376 V C 3.021 179.105 176.094 -0.018 0.000 1.057 376 V CA 1.876 64.177 62.300 0.003 0.000 1.032 376 V CB -2.149 29.673 31.823 -0.001 0.000 0.645 376 V HN 1.058 nan 8.190 nan 0.000 0.447 377 A N -0.175 122.628 122.820 -0.029 0.000 1.902 377 A HA -0.262 4.058 4.320 0.000 0.000 0.217 377 A C 2.263 179.780 177.584 -0.113 0.000 1.181 377 A CA 2.167 54.168 52.037 -0.061 0.000 0.623 377 A CB -0.665 18.303 19.000 -0.053 0.000 0.818 377 A HN 0.684 nan 8.150 nan 0.000 0.443 378 Q N -0.769 118.975 119.800 -0.093 0.000 2.079 378 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 378 Q C 2.442 178.366 176.000 -0.126 0.000 0.974 378 Q CA 1.316 57.013 55.803 -0.177 0.000 0.840 378 Q CB -0.389 28.386 28.738 0.062 0.000 0.898 378 Q HN 0.689 nan 8.270 nan 0.000 0.430 379 A N 1.905 124.734 122.820 0.015 0.000 1.908 379 A HA -0.272 4.049 4.320 0.000 0.000 0.218 379 A C 1.967 179.528 177.584 -0.038 0.000 1.181 379 A CA 1.867 53.918 52.037 0.024 0.000 0.627 379 A CB -0.603 18.406 19.000 0.015 0.000 0.818 379 A HN 0.583 nan 8.150 nan 0.000 0.445 380 E N -0.275 119.885 120.200 -0.065 0.000 2.107 380 E HA 0.064 4.414 4.350 0.000 0.000 0.191 380 E C 1.999 178.541 176.600 -0.097 0.000 0.982 380 E CA 0.913 57.272 56.400 -0.069 0.000 0.809 380 E CB -0.414 29.251 29.700 -0.059 0.000 0.756 380 E HN 0.450 nan 8.360 nan 0.000 0.459 381 A N 1.093 123.801 122.820 -0.186 0.000 1.898 381 A HA -0.066 4.254 4.320 0.000 0.000 0.216 381 A C 1.710 179.170 177.584 -0.208 0.000 1.181 381 A CA 1.021 52.898 52.037 -0.266 0.000 0.620 381 A CB -0.700 18.025 19.000 -0.458 0.000 0.819 381 A HN 0.295 nan 8.150 nan 0.000 0.442 382 F N -0.219 119.722 119.950 -0.015 0.000 2.780 382 F HA 0.310 4.837 4.527 0.000 0.000 0.299 382 F C 1.799 177.554 175.800 -0.076 0.000 1.146 382 F CA 0.058 58.046 58.000 -0.020 0.000 1.428 382 F CB -0.750 38.266 39.000 0.026 0.000 1.115 382 F HN 0.344 nan 8.300 nan 0.000 0.583 383 G N 1.798 110.625 108.800 0.045 0.000 2.298 383 G HA2 -0.255 3.705 3.960 0.000 0.000 0.287 383 G HA3 -0.255 3.705 3.960 0.000 0.000 0.287 383 G C -0.141 174.717 174.900 -0.070 0.000 1.075 383 G CA 0.301 45.392 45.100 -0.014 0.000 0.960 383 G HN 0.496 nan 8.290 nan 0.000 0.502 384 I N -2.744 117.753 120.570 -0.121 0.000 2.646 384 I HA 0.830 5.001 4.170 0.000 0.000 0.299 384 I C -2.325 173.718 176.117 -0.124 0.000 1.036 384 I CA -3.585 57.590 61.300 -0.209 0.000 1.074 384 I CB 1.584 39.269 38.000 -0.525 0.000 1.258 384 I HN -0.097 nan 8.210 nan 0.000 0.430 385 P HA 0.109 nan 4.420 nan 0.000 0.262 385 P C 0.063 177.340 177.300 -0.037 0.000 1.182 385 P CA -0.130 62.939 63.100 -0.051 0.000 0.761 385 P CB 0.541 32.219 31.700 -0.036 0.000 0.795 386 K N 1.512 121.898 120.400 -0.023 0.000 2.160 386 K HA -0.156 4.165 4.320 0.000 0.000 0.206 386 K C 1.912 178.513 176.600 0.002 0.000 1.047 386 K CA 2.060 58.341 56.287 -0.010 0.000 0.930 386 K CB -0.247 32.247 32.500 -0.009 0.000 0.720 386 K HN 0.581 nan 8.250 nan 0.000 0.450 387 S N 0.085 115.785 115.700 0.001 0.000 2.406 387 S HA -0.106 4.364 4.470 0.000 0.000 0.228 387 S C 1.946 176.557 174.600 0.018 0.000 1.020 387 S CA 1.476 59.681 58.200 0.009 0.000 0.965 387 S CB -0.464 62.739 63.200 0.006 0.000 0.798 387 S HN 0.382 nan 8.310 nan 0.000 0.488 388 T N -1.487 113.077 114.554 0.017 0.000 3.107 388 T HA 0.568 4.918 4.350 0.000 0.000 0.249 388 T C 1.740 176.479 174.700 0.066 0.000 1.096 388 T CA 0.393 62.515 62.100 0.036 0.000 1.012 388 T CB -0.125 68.758 68.868 0.025 0.000 0.977 388 T HN 0.448 nan 8.240 nan 0.000 0.527 389 A N 2.219 125.071 122.820 0.054 0.000 1.884 389 A HA 0.089 4.409 4.320 0.000 0.000 0.219 389 A C 2.805 180.464 177.584 0.126 0.000 1.197 389 A CA 2.105 54.195 52.037 0.088 0.000 0.637 389 A CB -1.541 17.495 19.000 0.060 0.000 0.827 389 A HN 0.836 nan 8.150 nan 0.000 0.450 390 A N -0.154 122.717 122.820 0.086 0.000 2.019 390 A HA -0.050 4.270 4.320 0.000 0.000 0.219 390 A C 2.350 179.983 177.584 0.080 0.000 1.164 390 A CA 2.246 54.328 52.037 0.074 0.000 0.644 390 A CB -0.783 18.247 19.000 0.050 0.000 0.805 390 A HN 1.093 nan 8.150 nan 0.000 0.449 391 S N -2.732 113.025 115.700 0.096 0.000 2.528 391 S HA 0.082 4.552 4.470 0.000 0.000 0.219 391 S C 0.436 175.112 174.600 0.128 0.000 0.985 391 S CA -0.115 58.139 58.200 0.091 0.000 0.914 391 S CB -0.413 62.835 63.200 0.080 0.000 0.776 391 S HN 0.440 nan 8.310 nan 0.000 0.526 392 Y N 4.078 124.391 120.300 0.022 0.000 2.595 392 Y HA 0.380 4.930 4.550 0.000 0.000 0.347 392 Y C -0.123 175.784 175.900 0.012 0.000 1.025 392 Y CA -1.161 56.950 58.100 0.017 0.000 1.295 392 Y CB 0.227 38.706 38.460 0.031 0.000 1.147 392 Y HN -0.058 nan 8.280 nan 0.000 0.515 393 K N 6.408 126.675 120.400 -0.221 0.000 2.298 393 K HA 0.272 4.592 4.320 0.000 0.000 0.280 393 K C -0.730 175.718 176.600 -0.254 0.000 1.032 393 K CA -0.199 55.986 56.287 -0.169 0.000 0.958 393 K CB 1.173 33.605 32.500 -0.113 0.000 0.978 393 K HN 0.534 nan 8.250 nan 0.000 0.472 394 I N 1.658 122.148 120.570 -0.133 0.000 2.465 394 I HA 0.281 4.451 4.170 0.000 0.000 0.291 394 I C 0.018 176.033 176.117 -0.169 0.000 1.014 394 I CA -1.120 60.099 61.300 -0.136 0.000 1.093 394 I CB 1.357 39.378 38.000 0.036 0.000 1.267 394 I HN 0.525 nan 8.210 nan 0.000 0.431 395 A N 4.407 127.037 122.820 -0.317 0.000 2.292 395 A HA 0.774 5.094 4.320 0.000 0.000 0.319 395 A C 0.029 177.446 177.584 -0.278 0.000 1.206 395 A CA -0.318 51.450 52.037 -0.448 0.000 0.835 395 A CB 1.238 19.510 19.000 -1.214 0.000 1.164 395 A HN 0.747 nan 8.150 nan 0.000 0.505 399 V N -0.461 119.443 119.914 -0.016 0.000 2.547 399 V HA 0.663 4.783 4.120 0.000 0.000 0.299 399 V C -1.957 174.137 176.094 -0.001 0.000 1.040 399 V CA -1.520 60.779 62.300 -0.003 0.000 0.913 399 V CB 0.669 32.465 31.823 -0.044 0.000 0.992 399 V HN 0.665 nan 8.190 nan 0.000 0.449 400 P HA 0.266 nan 4.420 nan 0.000 0.271 400 P C -0.684 176.662 177.300 0.076 0.000 1.216 400 P CA -0.208 62.912 63.100 0.033 0.000 0.776 400 P CB 0.533 32.241 31.700 0.014 0.000 0.881 401 F N 3.030 122.938 119.950 -0.069 0.000 2.496 401 F HA 0.121 4.648 4.527 0.000 0.000 0.344 401 F C 1.290 177.064 175.800 -0.042 0.000 1.155 401 F CA -0.679 57.281 58.000 -0.068 0.000 1.302 401 F CB 0.626 39.563 39.000 -0.106 0.000 1.159 401 F HN 0.339 nan 8.300 nan 0.000 0.595 402 K N 4.518 124.473 120.400 -0.742 0.000 2.380 402 K HA 0.340 4.660 4.320 0.000 0.000 0.267 402 K C -1.023 175.312 176.600 -0.441 0.000 0.990 402 K CA -0.289 55.673 56.287 -0.541 0.000 0.946 402 K CB 0.483 32.665 32.500 -0.529 0.000 0.937 402 K HN 0.692 nan 8.250 nan 0.000 0.491 403 L N 0.000 121.098 121.223 -0.208 0.000 2.949 403 L HA 0.000 4.340 4.340 0.000 0.000 0.249 403 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 403 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502