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 2gja_1_B DATA FIRST_RESID 215 DATA SEQUENCE HGMKVVIAGR PNAGKSSLLN ALAGREAAIV TDIAGTTRDV LREHIHIDGM DATA SEQUENCE PLHIIDTAGL REASDEVERI GIERAWQEIE QADRVLFMVD GTTTDAVDPA DATA SEQUENCE EIWPEFIARL PAKLPITVVR NKADITGETL GMSEVNGHAL IRLSARTGEG DATA SEQUENCE VDVLRNHLKQ S 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 215 H HA 0.000 nan 4.556 nan 0.000 0.296 215 H C 0.000 175.452 175.328 0.206 0.000 0.993 215 H CA 0.000 56.138 56.048 0.150 0.000 1.023 215 H CB 0.000 29.819 29.762 0.094 0.000 1.292 216 G N 0.416 109.377 108.800 0.268 0.000 2.640 216 G HA2 0.133 4.093 3.960 -0.000 0.000 0.686 216 G HA3 0.133 4.093 3.960 -0.000 0.000 0.686 216 G C -0.899 174.161 174.900 0.267 0.000 1.229 216 G CA -0.561 44.624 45.100 0.142 0.000 0.796 216 G HN 0.461 nan 8.290 nan 0.000 0.654 217 M N 0.350 120.032 119.600 0.138 0.000 2.232 217 M HA 0.296 4.776 4.480 -0.000 0.000 0.321 217 M C 0.775 177.166 176.300 0.153 0.000 1.101 217 M CA 0.431 55.799 55.300 0.114 0.000 1.181 217 M CB 0.480 33.109 32.600 0.047 0.000 1.432 217 M HN 0.509 nan 8.290 nan 0.000 0.457 218 K N 1.080 121.536 120.400 0.093 0.000 2.316 218 K HA 0.508 4.828 4.320 -0.000 0.000 0.267 218 K C -1.165 175.469 176.600 0.057 0.000 1.025 218 K CA -0.414 55.923 56.287 0.083 0.000 0.896 218 K CB 1.203 33.713 32.500 0.017 0.000 1.124 218 K HN 0.344 nan 8.250 nan 0.000 0.451 219 V N 4.173 124.123 119.914 0.061 0.000 2.370 219 V HA 0.254 4.374 4.120 -0.000 0.000 0.283 219 V C -0.266 175.855 176.094 0.045 0.000 1.023 219 V CA -0.913 61.413 62.300 0.045 0.000 0.857 219 V CB 1.519 33.362 31.823 0.033 0.000 0.985 219 V HN 0.425 nan 8.190 nan 0.000 0.443 220 V N 6.719 126.658 119.914 0.043 0.000 2.398 220 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 220 V C -0.018 176.104 176.094 0.047 0.000 1.026 220 V CA -0.444 61.877 62.300 0.034 0.000 0.868 220 V CB 1.776 33.610 31.823 0.018 0.000 0.982 220 V HN 0.672 nan 8.190 nan 0.000 0.443 221 I N 4.629 125.220 120.570 0.036 0.000 2.315 221 I HA 0.707 4.877 4.170 -0.000 0.000 0.291 221 I C 0.381 176.516 176.117 0.031 0.000 1.006 221 I CA 0.097 61.422 61.300 0.042 0.000 1.265 221 I CB 1.281 39.296 38.000 0.026 0.000 1.387 221 I HN 0.721 nan 8.210 nan 0.000 0.475 222 A N 4.584 127.441 122.820 0.061 0.000 2.515 222 A HA 1.016 5.336 4.320 -0.000 0.000 0.296 222 A C -0.262 177.339 177.584 0.028 0.000 1.094 222 A CA -0.194 51.856 52.037 0.022 0.000 0.718 222 A CB 1.949 20.980 19.000 0.052 0.000 1.307 222 A HN 0.905 nan 8.150 nan 0.000 0.408 223 G N 0.330 109.113 108.800 -0.029 0.000 2.345 223 G HA2 0.425 4.385 3.960 -0.000 0.000 0.285 223 G HA3 0.425 4.385 3.960 -0.000 0.000 0.285 223 G C -1.378 173.578 174.900 0.094 0.000 1.297 223 G CA -1.070 44.074 45.100 0.073 0.000 0.875 223 G HN 0.706 nan 8.290 nan 0.000 0.506 224 R N 0.179 120.723 120.500 0.074 0.000 2.774 224 R HA 0.393 4.733 4.340 -0.000 0.000 0.269 224 R C -2.257 174.023 176.300 -0.034 0.000 1.068 224 R CA -1.448 54.630 56.100 -0.037 0.000 1.180 224 R CB -0.385 29.823 30.300 -0.153 0.000 1.077 224 R HN 0.261 nan 8.270 nan 0.000 0.513 225 P HA 0.020 nan 4.420 nan 0.000 0.267 225 P C -0.125 177.149 177.300 -0.043 0.000 1.200 225 P CA 0.282 63.364 63.100 -0.031 0.000 0.772 225 P CB 0.374 32.058 31.700 -0.027 0.000 0.855 226 N N 0.182 118.861 118.700 -0.035 0.000 2.878 226 N HA -0.219 4.521 4.740 -0.000 0.000 0.247 226 N C 0.915 176.396 175.510 -0.048 0.000 1.021 226 N CA 1.254 54.281 53.050 -0.038 0.000 0.873 226 N CB -1.606 36.858 38.487 -0.039 0.000 1.128 226 N HN 0.499 nan 8.380 nan 0.000 0.571 227 A N 0.001 122.788 122.820 -0.054 0.000 2.015 227 A HA 0.393 4.712 4.320 -0.000 0.000 0.219 227 A C 1.733 179.280 177.584 -0.062 0.000 1.163 227 A CA 2.101 54.096 52.037 -0.070 0.000 0.646 227 A CB -0.224 18.726 19.000 -0.083 0.000 0.806 227 A HN 1.338 nan 8.150 nan 0.000 0.448 228 G N -1.203 107.570 108.800 -0.045 0.000 2.155 228 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.135 228 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.135 228 G C 0.629 175.512 174.900 -0.029 0.000 1.023 228 G CA 0.438 45.517 45.100 -0.036 0.000 0.688 228 G HN 0.437 nan 8.290 nan 0.000 0.499 229 K N 0.365 120.750 120.400 -0.025 0.000 2.025 229 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 229 K C 2.562 179.157 176.600 -0.009 0.000 1.049 229 K CA 1.650 57.928 56.287 -0.015 0.000 0.933 229 K CB -0.198 32.295 32.500 -0.012 0.000 0.714 229 K HN 0.279 nan 8.250 nan 0.000 0.438 230 S N 0.891 116.586 115.700 -0.008 0.000 2.383 230 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 230 S C 2.072 176.669 174.600 -0.006 0.000 1.026 230 S CA 1.139 59.337 58.200 -0.004 0.000 0.981 230 S CB -0.102 63.096 63.200 -0.004 0.000 0.818 230 S HN 0.206 nan 8.310 nan 0.000 0.472 231 S N 1.716 117.410 115.700 -0.010 0.000 2.368 231 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 231 S C 1.789 176.383 174.600 -0.010 0.000 1.030 231 S CA 0.905 59.099 58.200 -0.011 0.000 0.999 231 S CB -0.388 62.803 63.200 -0.015 0.000 0.844 231 S HN 0.333 nan 8.310 nan 0.000 0.459 232 L N 1.469 122.686 121.223 -0.010 0.000 2.093 232 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 232 L C 2.047 178.915 176.870 -0.002 0.000 1.085 232 L CA 1.194 56.030 54.840 -0.007 0.000 0.755 232 L CB -0.675 41.380 42.059 -0.007 0.000 0.904 232 L HN 0.263 nan 8.230 nan 0.000 0.435 233 L N -0.103 121.120 121.223 -0.000 0.000 2.013 233 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 233 L C 2.101 178.971 176.870 0.000 0.000 1.073 233 L CA 2.331 57.172 54.840 0.003 0.000 0.753 233 L CB -0.844 41.218 42.059 0.006 0.000 0.890 233 L HN 0.450 nan 8.230 nan 0.000 0.432 234 N N -0.813 117.886 118.700 -0.001 0.000 2.142 234 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 234 N C 1.857 177.365 175.510 -0.003 0.000 1.023 234 N CA 0.963 54.013 53.050 -0.001 0.000 0.852 234 N CB -0.293 38.193 38.487 -0.002 0.000 0.998 234 N HN 0.527 nan 8.380 nan 0.000 0.424 235 A N 1.461 124.278 122.820 -0.004 0.000 1.883 235 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 235 A C 2.157 179.738 177.584 -0.005 0.000 1.186 235 A CA 1.146 53.180 52.037 -0.005 0.000 0.624 235 A CB -0.762 18.235 19.000 -0.006 0.000 0.822 235 A HN 0.171 nan 8.150 nan 0.000 0.444 236 L N -1.084 120.136 121.223 -0.006 0.000 2.093 236 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 236 L C 2.944 179.805 176.870 -0.015 0.000 1.085 236 L CA 1.008 55.842 54.840 -0.009 0.000 0.755 236 L CB -0.373 41.681 42.059 -0.009 0.000 0.904 236 L HN 0.432 nan 8.230 nan 0.000 0.435 237 A N -0.592 122.221 122.820 -0.012 0.000 2.119 237 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 237 A C 1.813 179.392 177.584 -0.008 0.000 1.152 237 A CA 0.840 52.869 52.037 -0.013 0.000 0.708 237 A CB -0.492 18.505 19.000 -0.005 0.000 0.805 237 A HN 0.509 nan 8.150 nan 0.000 0.460 238 G N -0.393 108.404 108.800 -0.006 0.000 2.160 238 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 238 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 238 G C 0.162 175.062 174.900 -0.001 0.000 1.008 238 G CA 0.791 45.888 45.100 -0.004 0.000 0.724 238 G HN 1.281 nan 8.290 nan 0.000 0.514 239 R N -2.130 118.370 120.500 0.000 0.000 2.752 239 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 239 R C -0.863 175.438 176.300 0.003 0.000 1.026 239 R CA -1.085 55.017 56.100 0.002 0.000 0.901 239 R CB 0.789 31.092 30.300 0.005 0.000 1.243 239 R HN -0.091 nan 8.270 nan 0.000 0.463 240 E N 1.155 121.357 120.200 0.003 0.000 2.148 240 E HA 0.111 4.461 4.350 -0.000 0.000 0.308 240 E C 0.625 177.228 176.600 0.006 0.000 1.278 240 E CA 0.252 56.654 56.400 0.003 0.000 1.368 240 E CB 0.773 30.474 29.700 0.002 0.000 1.229 240 E HN 0.665 nan 8.360 nan 0.000 0.494 241 A N 1.248 124.072 122.820 0.007 0.000 1.898 241 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 241 A C 1.244 178.834 177.584 0.010 0.000 1.181 241 A CA 1.341 53.384 52.037 0.011 0.000 0.620 241 A CB 0.253 19.260 19.000 0.013 0.000 0.819 241 A HN 0.408 nan 8.150 nan 0.000 0.442 242 A N -0.886 121.938 122.820 0.007 0.000 2.355 242 A HA 0.662 4.982 4.320 -0.000 0.000 0.324 242 A C -0.303 177.284 177.584 0.004 0.000 1.117 242 A CA -0.683 51.358 52.037 0.007 0.000 0.785 242 A CB 0.537 19.540 19.000 0.006 0.000 1.254 242 A HN 0.281 nan 8.150 nan 0.000 0.453 243 I N 1.522 122.094 120.570 0.004 0.000 2.556 243 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 243 I C -0.513 175.603 176.117 -0.001 0.000 1.114 243 I CA 0.119 61.420 61.300 0.002 0.000 1.418 243 I CB 0.991 38.993 38.000 0.003 0.000 1.394 243 I HN 0.245 nan 8.210 nan 0.000 0.552 244 V N 5.609 125.522 119.914 -0.003 0.000 2.444 244 V HA 0.571 4.691 4.120 -0.000 0.000 0.294 244 V C 0.124 176.215 176.094 -0.006 0.000 1.022 244 V CA -0.309 61.987 62.300 -0.006 0.000 0.850 244 V CB 1.756 33.575 31.823 -0.007 0.000 0.992 244 V HN 0.953 nan 8.190 nan 0.000 0.426 245 T N -0.234 114.316 114.554 -0.008 0.000 2.754 245 T HA 0.369 4.719 4.350 -0.000 0.000 0.296 245 T C 0.084 174.778 174.700 -0.011 0.000 1.205 245 T CA -0.185 61.911 62.100 -0.008 0.000 1.009 245 T CB 1.925 70.789 68.868 -0.006 0.000 1.368 245 T HN 0.578 nan 8.240 nan 0.000 0.509 246 D N -0.067 120.326 120.400 -0.012 0.000 2.328 246 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 246 D C 0.345 176.636 176.300 -0.015 0.000 1.066 246 D CA -0.238 53.753 54.000 -0.015 0.000 0.861 246 D CB -0.541 40.250 40.800 -0.015 0.000 0.912 246 D HN 0.652 nan 8.370 nan 0.000 0.521 247 I N 1.266 121.829 120.570 -0.012 0.000 2.312 247 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 247 I C 0.681 176.791 176.117 -0.011 0.000 1.031 247 I CA -1.005 60.289 61.300 -0.010 0.000 1.293 247 I CB 1.196 39.193 38.000 -0.006 0.000 1.403 247 I HN -0.049 nan 8.210 nan 0.000 0.484 248 A N 4.898 127.710 122.820 -0.013 0.000 2.540 248 A HA 0.431 4.751 4.320 -0.000 0.000 0.239 248 A C 1.239 178.820 177.584 -0.005 0.000 1.061 248 A CA 0.574 52.603 52.037 -0.013 0.000 0.758 248 A CB -0.213 18.777 19.000 -0.017 0.000 0.991 248 A HN 1.255 nan 8.150 nan 0.000 0.502 249 G N 2.031 110.830 108.800 -0.002 0.000 2.149 249 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.235 249 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.235 249 G C 0.696 175.599 174.900 0.005 0.000 1.018 249 G CA 0.779 45.882 45.100 0.005 0.000 0.728 249 G HN 0.991 nan 8.290 nan 0.000 0.508 250 T N 0.561 115.115 114.554 0.001 0.000 2.698 250 T HA 0.045 4.395 4.350 -0.000 0.000 0.260 250 T C 1.610 176.313 174.700 0.004 0.000 1.044 250 T CA 1.767 63.867 62.100 0.001 0.000 1.149 250 T CB -0.116 68.751 68.868 -0.002 0.000 0.864 250 T HN 0.524 nan 8.240 nan 0.000 0.419 251 T N 2.265 116.821 114.554 0.004 0.000 2.851 251 T HA 0.370 4.720 4.350 -0.000 0.000 0.298 251 T C 0.723 175.429 174.700 0.010 0.000 0.977 251 T CA -0.135 61.969 62.100 0.006 0.000 1.126 251 T CB 1.492 70.362 68.868 0.004 0.000 0.916 251 T HN 0.172 nan 8.240 nan 0.000 0.529 252 R N 0.692 121.200 120.500 0.013 0.000 2.610 252 R HA 0.200 4.540 4.340 -0.000 0.000 0.171 252 R C 0.150 176.462 176.300 0.019 0.000 0.892 252 R CA -0.204 55.907 56.100 0.018 0.000 1.086 252 R CB 0.050 30.362 30.300 0.020 0.000 1.320 252 R HN 0.503 nan 8.270 nan 0.000 0.582 253 D N 1.530 121.941 120.400 0.017 0.000 2.449 253 D HA 0.016 4.656 4.640 -0.000 0.000 0.236 253 D C -0.212 176.098 176.300 0.016 0.000 1.149 253 D CA 0.371 54.381 54.000 0.018 0.000 0.878 253 D CB 1.139 41.949 40.800 0.017 0.000 1.198 253 D HN -0.189 nan 8.370 nan 0.000 0.446 254 V N 3.431 123.355 119.914 0.017 0.000 2.572 254 V HA 0.063 4.183 4.120 -0.000 0.000 0.291 254 V C 0.598 176.703 176.094 0.019 0.000 1.039 254 V CA -0.015 62.295 62.300 0.016 0.000 1.055 254 V CB 0.481 32.314 31.823 0.016 0.000 0.969 254 V HN 0.242 nan 8.190 nan 0.000 0.482 255 L N 6.797 128.032 121.223 0.020 0.000 2.322 255 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 255 L C -0.016 176.875 176.870 0.035 0.000 1.014 255 L CA -0.579 54.276 54.840 0.025 0.000 0.815 255 L CB 1.558 43.629 42.059 0.020 0.000 1.247 255 L HN 0.569 nan 8.230 nan 0.000 0.421 256 R N 2.483 123.011 120.500 0.047 0.000 2.513 256 R HA 0.514 4.854 4.340 -0.000 0.000 0.301 256 R C -1.155 175.195 176.300 0.083 0.000 0.968 256 R CA -0.871 55.273 56.100 0.073 0.000 0.872 256 R CB 2.636 32.989 30.300 0.088 0.000 1.177 256 R HN 0.410 nan 8.270 nan 0.000 0.444 257 E N 1.995 122.244 120.200 0.081 0.000 2.191 257 E HA 0.128 4.478 4.350 -0.000 0.000 0.263 257 E C -1.322 175.317 176.600 0.065 0.000 0.881 257 E CA -0.784 55.655 56.400 0.065 0.000 0.757 257 E CB 1.775 31.491 29.700 0.025 0.000 1.147 257 E HN 0.452 nan 8.360 nan 0.000 0.414 258 H N 3.696 122.741 119.070 -0.041 0.000 2.668 258 H HA 0.450 5.004 4.556 -0.004 0.000 0.303 258 H C -0.115 175.123 175.328 -0.151 0.000 1.074 258 H CA -0.266 55.675 56.048 -0.177 0.000 1.406 258 H CB 0.149 29.792 29.762 -0.198 0.000 1.442 258 H HN 0.509 nan 8.280 nan 0.000 0.482 259 I N 1.239 121.422 120.570 -0.645 0.000 3.042 259 I HA 0.488 4.658 4.170 -0.000 0.000 0.310 259 I C -1.117 174.606 176.117 -0.657 0.000 1.117 259 I CA -1.072 59.964 61.300 -0.440 0.000 1.003 259 I CB 2.758 40.635 38.000 -0.206 0.000 1.228 259 I HN 0.506 nan 8.210 nan 0.000 0.443 260 H N 3.605 122.508 119.070 -0.277 0.000 2.529 260 H HA 0.568 5.126 4.556 0.004 0.000 0.348 260 H C -1.105 174.144 175.328 -0.133 0.000 1.079 260 H CA -0.494 55.428 56.048 -0.209 0.000 1.198 260 H CB 2.702 32.368 29.762 -0.160 0.000 1.521 260 H HN 0.473 nan 8.280 nan 0.000 0.514 261 I N 2.683 123.241 120.570 -0.021 0.000 2.359 261 I HA -0.008 4.162 4.170 -0.000 0.000 0.284 261 I C 0.149 176.265 176.117 -0.003 0.000 1.018 261 I CA -0.359 60.930 61.300 -0.018 0.000 1.173 261 I CB 0.772 38.749 38.000 -0.038 0.000 1.326 261 I HN 0.639 nan 8.210 nan 0.000 0.462 262 D N 5.493 125.893 120.400 0.002 0.000 2.686 262 D HA -0.211 4.429 4.640 -0.000 0.000 0.235 262 D C 1.172 177.473 176.300 0.003 0.000 1.160 262 D CA 1.676 55.674 54.000 -0.002 0.000 0.645 262 D CB -0.640 40.157 40.800 -0.005 0.000 1.039 262 D HN 1.087 nan 8.370 nan 0.000 0.423 263 G N -0.621 108.190 108.800 0.019 0.000 2.253 263 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.251 263 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.251 263 G C 0.544 175.504 174.900 0.100 0.000 0.998 263 G CA 0.395 45.515 45.100 0.034 0.000 0.621 263 G HN 0.609 nan 8.290 nan 0.000 0.524 264 M N 3.573 123.197 119.600 0.039 0.000 2.194 264 M HA 0.415 4.895 4.480 -0.000 0.000 0.347 264 M C -2.083 174.147 176.300 -0.117 0.000 1.439 264 M CA -1.807 53.483 55.300 -0.016 0.000 1.131 264 M CB 0.986 33.561 32.600 -0.041 0.000 1.733 264 M HN 0.079 nan 8.290 nan 0.000 0.467 265 P HA 0.307 nan 4.420 nan 0.000 0.280 265 P C -1.515 175.564 177.300 -0.368 0.000 1.244 265 P CA -0.197 62.548 63.100 -0.592 0.000 0.784 265 P CB 1.099 32.519 31.700 -0.467 0.000 0.913 266 L N 3.043 123.980 121.223 -0.476 0.000 2.445 266 L HA 0.385 4.725 4.340 -0.000 0.000 0.262 266 L C 0.029 176.741 176.870 -0.262 0.000 0.974 266 L CA -0.736 53.961 54.840 -0.238 0.000 0.822 266 L CB 2.427 44.387 42.059 -0.166 0.000 1.339 266 L HN 0.459 nan 8.230 nan 0.000 0.409 267 H N 4.441 123.514 119.070 0.005 0.000 2.597 267 H HA 0.366 4.924 4.556 0.002 0.000 0.303 267 H C -0.582 174.751 175.328 0.010 0.000 1.057 267 H CA -0.719 55.359 56.048 0.050 0.000 1.261 267 H CB 1.851 31.659 29.762 0.077 0.000 1.397 267 H HN 0.186 nan 8.280 nan 0.000 0.461 268 I N 5.378 125.999 120.570 0.085 0.000 2.331 268 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 268 I C 0.560 176.715 176.117 0.063 0.000 0.998 268 I CA -0.523 60.808 61.300 0.051 0.000 1.267 268 I CB 0.776 38.784 38.000 0.013 0.000 1.386 268 I HN 0.448 nan 8.210 nan 0.000 0.476 269 I N 5.113 125.714 120.570 0.052 0.000 2.418 269 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 269 I C -0.412 175.720 176.117 0.025 0.000 1.008 269 I CA -0.562 60.763 61.300 0.042 0.000 1.104 269 I CB 2.013 40.035 38.000 0.037 0.000 1.264 269 I HN 0.423 nan 8.210 nan 0.000 0.438 270 D N 4.657 125.069 120.400 0.020 0.000 2.163 270 D HA 0.626 5.265 4.640 -0.000 0.000 0.248 270 D C -0.505 175.797 176.300 0.004 0.000 1.035 270 D CA 0.031 54.037 54.000 0.011 0.000 0.872 270 D CB 1.541 42.348 40.800 0.011 0.000 1.183 270 D HN 0.609 nan 8.370 nan 0.000 0.445 271 T N -0.548 114.002 114.554 -0.006 0.000 2.865 271 T HA 0.757 5.107 4.350 -0.000 0.000 0.294 271 T C -0.303 174.388 174.700 -0.014 0.000 1.119 271 T CA -0.982 61.108 62.100 -0.016 0.000 1.007 271 T CB 1.066 69.907 68.868 -0.045 0.000 1.225 271 T HN 0.436 nan 8.240 nan 0.000 0.515 272 A N 0.779 123.594 122.820 -0.010 0.000 2.520 272 A HA 0.590 4.910 4.320 -0.000 0.000 0.245 272 A C 1.092 178.674 177.584 -0.004 0.000 1.072 272 A CA 0.008 52.046 52.037 0.002 0.000 0.761 272 A CB -0.827 18.184 19.000 0.018 0.000 1.004 272 A HN 1.429 nan 8.150 nan 0.000 0.499 273 G N 1.397 110.199 108.800 0.004 0.000 2.321 273 G HA2 0.388 4.348 3.960 -0.000 0.000 0.237 273 G HA3 0.388 4.348 3.960 -0.000 0.000 0.237 273 G C -0.063 174.864 174.900 0.046 0.000 1.282 273 G CA -0.393 44.715 45.100 0.012 0.000 0.886 273 G HN 0.741 nan 8.290 nan 0.000 0.528 274 L N 2.919 124.198 121.223 0.093 0.000 2.290 274 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 274 L C 0.831 177.829 176.870 0.213 0.000 1.078 274 L CA -0.453 54.513 54.840 0.210 0.000 0.815 274 L CB 0.643 42.923 42.059 0.369 0.000 1.162 274 L HN 0.912 nan 8.230 nan 0.000 0.435 275 R N 1.349 121.970 120.500 0.203 0.000 2.789 275 R HA 0.351 4.691 4.340 -0.000 0.000 0.279 275 R C -1.482 174.905 176.300 0.146 0.000 1.010 275 R CA -1.064 55.119 56.100 0.138 0.000 0.855 275 R CB 0.893 31.217 30.300 0.041 0.000 1.312 275 R HN 0.152 nan 8.270 nan 0.000 0.479 276 E N 0.701 120.963 120.200 0.103 0.000 1.996 276 E HA 0.388 4.738 4.350 -0.000 0.000 0.280 276 E C -0.633 176.003 176.600 0.060 0.000 1.092 276 E CA -0.100 56.352 56.400 0.086 0.000 0.862 276 E CB 1.468 31.210 29.700 0.070 0.000 1.066 276 E HN 0.559 nan 8.360 nan 0.000 0.396 277 A N 2.214 125.071 122.820 0.062 0.000 2.279 277 A HA 0.355 4.675 4.320 -0.000 0.000 0.303 277 A C 1.214 178.820 177.584 0.036 0.000 1.108 277 A CA -0.183 51.880 52.037 0.045 0.000 0.830 277 A CB 0.738 19.766 19.000 0.048 0.000 1.106 277 A HN 0.578 nan 8.150 nan 0.000 0.493 278 S N 0.188 115.904 115.700 0.026 0.000 2.441 278 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 278 S C 0.600 175.213 174.600 0.022 0.000 1.043 278 S CA 0.615 58.828 58.200 0.022 0.000 0.948 278 S CB -0.368 62.842 63.200 0.016 0.000 0.810 278 S HN 0.797 nan 8.310 nan 0.000 0.504 279 D N 1.906 122.318 120.400 0.021 0.000 2.450 279 D HA 0.011 4.651 4.640 -0.000 0.000 0.247 279 D C 0.697 177.012 176.300 0.024 0.000 1.162 279 D CA 0.135 54.147 54.000 0.020 0.000 0.879 279 D CB 0.837 41.648 40.800 0.018 0.000 1.163 279 D HN 0.059 nan 8.370 nan 0.000 0.472 280 E N 2.894 123.107 120.200 0.022 0.000 2.085 280 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 280 E C 1.944 178.560 176.600 0.027 0.000 0.994 280 E CA 0.791 57.205 56.400 0.024 0.000 0.801 280 E CB -0.026 29.686 29.700 0.020 0.000 0.743 280 E HN 0.446 nan 8.360 nan 0.000 0.453 281 V N 0.797 120.725 119.914 0.024 0.000 2.453 281 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 281 V C 2.436 178.548 176.094 0.030 0.000 1.048 281 V CA 1.827 64.141 62.300 0.025 0.000 1.049 281 V CB -0.390 31.445 31.823 0.020 0.000 0.672 281 V HN 0.288 nan 8.190 nan 0.000 0.457 282 E N 0.316 120.534 120.200 0.030 0.000 2.077 282 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 282 E C 2.460 179.090 176.600 0.050 0.000 0.989 282 E CA 1.114 57.535 56.400 0.035 0.000 0.800 282 E CB -0.018 29.701 29.700 0.031 0.000 0.746 282 E HN 0.522 nan 8.360 nan 0.000 0.452 283 R N 0.177 120.708 120.500 0.051 0.000 2.096 283 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 283 R C 2.499 178.841 176.300 0.070 0.000 1.139 283 R CA 1.705 57.844 56.100 0.064 0.000 0.952 283 R CB -0.418 29.914 30.300 0.054 0.000 0.854 283 R HN 0.302 nan 8.270 nan 0.000 0.436 284 I N -0.017 120.585 120.570 0.055 0.000 2.179 284 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 284 I C 2.621 178.774 176.117 0.060 0.000 1.088 284 I CA 1.528 62.860 61.300 0.054 0.000 1.357 284 I CB -0.765 37.258 38.000 0.039 0.000 1.051 284 I HN 0.323 nan 8.210 nan 0.000 0.409 285 G N 1.151 109.982 108.800 0.051 0.000 2.442 285 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 285 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 285 G C 1.699 176.634 174.900 0.060 0.000 1.141 285 G CA 0.803 45.931 45.100 0.046 0.000 0.763 285 G HN 0.342 nan 8.290 nan 0.000 0.554 286 I N 0.378 120.998 120.570 0.084 0.000 2.315 286 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 286 I C 2.734 178.974 176.117 0.205 0.000 1.117 286 I CA 1.054 62.428 61.300 0.125 0.000 1.404 286 I CB -0.202 37.894 38.000 0.159 0.000 1.071 286 I HN 0.242 nan 8.210 nan 0.000 0.419 287 E N 0.651 120.962 120.200 0.185 0.000 2.077 287 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 287 E C 2.325 179.031 176.600 0.177 0.000 0.989 287 E CA 1.081 57.602 56.400 0.201 0.000 0.800 287 E CB -0.107 29.668 29.700 0.124 0.000 0.746 287 E HN 0.403 nan 8.360 nan 0.000 0.452 288 R N 0.434 121.000 120.500 0.110 0.000 2.096 288 R HA -0.082 4.257 4.340 -0.000 0.000 0.235 288 R C 2.374 178.713 176.300 0.065 0.000 1.127 288 R CA 1.002 57.149 56.100 0.079 0.000 0.968 288 R CB -0.284 30.046 30.300 0.050 0.000 0.861 288 R HN 0.122 nan 8.270 nan 0.000 0.440 289 A N 0.328 123.171 122.820 0.038 0.000 1.908 289 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 289 A C 1.768 179.298 177.584 -0.089 0.000 1.181 289 A CA 1.209 53.211 52.037 -0.057 0.000 0.627 289 A CB -0.893 18.029 19.000 -0.131 0.000 0.818 289 A HN 0.475 nan 8.150 nan 0.000 0.445 290 W N -0.026 121.301 121.300 0.045 0.000 2.363 290 W HA -0.166 4.495 4.660 0.001 0.000 0.296 290 W C 2.704 179.222 176.519 -0.001 0.000 1.212 290 W CA 1.382 58.738 57.345 0.019 0.000 1.260 290 W CB -0.146 29.321 29.460 0.012 0.000 1.131 290 W HN 0.447 nan 8.180 nan 0.000 0.530 291 Q N -0.088 119.845 119.800 0.221 0.000 2.124 291 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 291 Q C 2.032 178.078 176.000 0.076 0.000 0.977 291 Q CA 1.233 57.110 55.803 0.124 0.000 0.850 291 Q CB -0.253 28.537 28.738 0.086 0.000 0.901 291 Q HN 0.252 nan 8.270 nan 0.000 0.429 292 E N 0.704 120.934 120.200 0.049 0.000 2.047 292 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 292 E C 2.050 178.659 176.600 0.015 0.000 0.987 292 E CA 0.820 57.231 56.400 0.018 0.000 0.799 292 E CB -0.172 29.528 29.700 0.000 0.000 0.752 292 E HN 0.406 nan 8.360 nan 0.000 0.449 293 I N 1.368 121.941 120.570 0.005 0.000 2.163 293 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 293 I C 2.267 178.409 176.117 0.041 0.000 1.085 293 I CA 1.326 62.621 61.300 -0.007 0.000 1.347 293 I CB -0.274 37.665 38.000 -0.102 0.000 1.044 293 I HN 0.091 nan 8.210 nan 0.000 0.408 294 E N 0.169 120.424 120.200 0.093 0.000 2.130 294 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 294 E C 1.656 178.273 176.600 0.029 0.000 0.998 294 E CA 1.011 57.452 56.400 0.068 0.000 0.806 294 E CB 0.020 29.765 29.700 0.076 0.000 0.738 294 E HN 0.465 nan 8.360 nan 0.000 0.459 295 Q N -0.811 119.002 119.800 0.023 0.000 2.247 295 Q HA 0.269 4.609 4.340 -0.000 0.000 0.204 295 Q C -0.032 175.969 176.000 0.002 0.000 0.872 295 Q CA -0.005 55.803 55.803 0.007 0.000 0.951 295 Q CB 1.008 29.746 28.738 0.001 0.000 1.099 295 Q HN 0.110 nan 8.270 nan 0.000 0.501 296 A N 0.866 123.690 122.820 0.007 0.000 2.366 296 A HA 0.146 4.466 4.320 -0.000 0.000 0.249 296 A C 0.593 178.184 177.584 0.012 0.000 1.084 296 A CA -0.149 51.894 52.037 0.010 0.000 0.794 296 A CB 0.442 19.450 19.000 0.013 0.000 1.034 296 A HN 0.021 nan 8.150 nan 0.000 0.491 297 D N -0.618 119.793 120.400 0.018 0.000 2.301 297 D HA 0.097 4.737 4.640 -0.000 0.000 0.206 297 D C 0.709 177.022 176.300 0.022 0.000 0.979 297 D CA 0.897 54.908 54.000 0.019 0.000 0.874 297 D CB 0.333 41.146 40.800 0.022 0.000 0.968 297 D HN 0.561 nan 8.370 nan 0.000 0.510 298 R N 0.102 120.619 120.500 0.029 0.000 2.643 298 R HA 0.417 4.757 4.340 -0.000 0.000 0.269 298 R C -2.046 174.287 176.300 0.054 0.000 1.037 298 R CA -0.479 55.646 56.100 0.042 0.000 0.894 298 R CB 1.880 32.203 30.300 0.038 0.000 1.238 298 R HN -0.269 nan 8.270 nan 0.000 0.459 299 V N 5.054 125.013 119.914 0.075 0.000 2.459 299 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 299 V C -0.205 175.979 176.094 0.150 0.000 1.029 299 V CA -0.783 61.578 62.300 0.101 0.000 0.874 299 V CB 1.747 33.629 31.823 0.097 0.000 0.985 299 V HN 0.599 nan 8.190 nan 0.000 0.438 300 L N 5.472 126.782 121.223 0.145 0.000 2.259 300 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 300 L C -0.534 176.464 176.870 0.214 0.000 1.051 300 L CA -0.291 54.642 54.840 0.155 0.000 0.824 300 L CB 0.587 42.706 42.059 0.100 0.000 1.206 300 L HN 0.546 nan 8.230 nan 0.000 0.429 301 F N 5.772 125.756 119.950 0.057 0.000 2.404 301 F HA 0.365 4.892 4.527 -0.001 0.000 0.359 301 F C 0.089 175.867 175.800 -0.035 0.000 1.134 301 F CA -1.056 56.949 58.000 0.007 0.000 1.160 301 F CB 0.459 39.507 39.000 0.080 0.000 1.186 301 F HN 0.362 nan 8.300 nan 0.000 0.526 302 M N 6.911 126.418 119.600 -0.156 0.000 2.146 302 M HA 0.362 4.842 4.480 -0.000 0.000 0.357 302 M C -0.889 175.125 176.300 -0.477 0.000 1.261 302 M CA -0.623 54.516 55.300 -0.268 0.000 1.106 302 M CB 1.316 33.850 32.600 -0.111 0.000 1.612 302 M HN 0.214 nan 8.290 nan 0.000 0.470 303 V N 2.173 121.808 119.914 -0.466 0.000 2.604 303 V HA 0.198 4.318 4.120 -0.000 0.000 0.305 303 V C -0.263 175.699 176.094 -0.219 0.000 1.043 303 V CA -0.900 61.157 62.300 -0.406 0.000 0.888 303 V CB 2.086 33.628 31.823 -0.468 0.000 0.995 303 V HN 0.688 nan 8.190 nan 0.000 0.429 304 D N 3.471 123.774 120.400 -0.161 0.000 2.344 304 D HA 0.161 4.801 4.640 -0.000 0.000 0.253 304 D C 1.349 177.590 176.300 -0.098 0.000 1.255 304 D CA 0.502 54.436 54.000 -0.111 0.000 0.894 304 D CB 1.566 42.311 40.800 -0.090 0.000 1.067 304 D HN 0.679 nan 8.370 nan 0.000 0.492 305 G N 2.722 111.469 108.800 -0.088 0.000 2.498 305 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 305 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 305 G C 1.435 176.302 174.900 -0.054 0.000 1.119 305 G CA 1.312 46.369 45.100 -0.071 0.000 0.766 305 G HN 0.599 nan 8.290 nan 0.000 0.552 306 T N -1.603 112.920 114.554 -0.052 0.000 3.055 306 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 306 T C 2.273 176.948 174.700 -0.042 0.000 1.111 306 T CA 1.888 63.963 62.100 -0.042 0.000 1.118 306 T CB -0.357 68.488 68.868 -0.038 0.000 0.909 306 T HN 0.324 nan 8.240 nan 0.000 0.501 307 T N -1.915 112.609 114.554 -0.051 0.000 3.057 307 T HA 0.280 4.630 4.350 -0.000 0.000 0.254 307 T C 0.690 175.364 174.700 -0.043 0.000 1.094 307 T CA 0.386 62.456 62.100 -0.050 0.000 1.088 307 T CB 0.137 68.967 68.868 -0.063 0.000 0.934 307 T HN 0.443 nan 8.240 nan 0.000 0.497 308 T N -0.225 114.305 114.554 -0.041 0.000 2.942 308 T HA 0.374 4.724 4.350 -0.000 0.000 0.327 308 T C -1.054 173.631 174.700 -0.025 0.000 1.360 308 T CA -0.567 61.516 62.100 -0.027 0.000 1.055 308 T CB 1.800 70.656 68.868 -0.020 0.000 1.261 308 T HN -0.167 nan 8.240 nan 0.000 0.485 309 D N 1.793 122.184 120.400 -0.014 0.000 2.354 309 D HA 0.310 4.950 4.640 -0.000 0.000 0.209 309 D C 1.126 177.424 176.300 -0.003 0.000 1.015 309 D CA 0.361 54.354 54.000 -0.011 0.000 0.867 309 D CB 0.144 40.940 40.800 -0.007 0.000 0.933 309 D HN 0.792 nan 8.370 nan 0.000 0.520 310 A N 0.579 123.402 122.820 0.005 0.000 2.531 310 A HA 0.187 4.507 4.320 -0.000 0.000 0.236 310 A C 1.506 179.099 177.584 0.016 0.000 1.062 310 A CA 0.251 52.301 52.037 0.021 0.000 0.760 310 A CB 0.467 19.491 19.000 0.039 0.000 0.995 310 A HN 0.114 nan 8.150 nan 0.000 0.501 311 V N -0.874 119.057 119.914 0.029 0.000 3.570 311 V HA 0.177 4.297 4.120 -0.000 0.000 0.257 311 V C 0.560 176.693 176.094 0.064 0.000 1.272 311 V CA 0.732 63.049 62.300 0.028 0.000 1.079 311 V CB -0.329 31.507 31.823 0.022 0.000 0.829 311 V HN 0.740 nan 8.190 nan 0.000 0.454 312 D N 2.989 123.439 120.400 0.084 0.000 2.343 312 D HA 0.241 4.881 4.640 -0.000 0.000 0.255 312 D C -1.399 174.990 176.300 0.148 0.000 1.187 312 D CA -1.930 52.141 54.000 0.118 0.000 0.875 312 D CB 2.090 42.956 40.800 0.109 0.000 1.136 312 D HN 0.207 nan 8.370 nan 0.000 0.469 313 P HA -0.113 nan 4.420 nan 0.000 0.222 313 P C 0.954 178.381 177.300 0.212 0.000 1.147 313 P CA 0.620 63.877 63.100 0.262 0.000 0.790 313 P CB 0.202 32.036 31.700 0.223 0.000 0.780 314 A N 0.301 123.211 122.820 0.150 0.000 2.019 314 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 314 A C 2.312 179.980 177.584 0.140 0.000 1.164 314 A CA 1.359 53.473 52.037 0.128 0.000 0.644 314 A CB -1.027 18.038 19.000 0.108 0.000 0.805 314 A HN 0.169 nan 8.150 nan 0.000 0.449 315 E N -0.577 119.708 120.200 0.141 0.000 2.086 315 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 315 E C 1.852 178.550 176.600 0.163 0.000 0.975 315 E CA 0.654 57.130 56.400 0.127 0.000 0.813 315 E CB -0.100 29.659 29.700 0.099 0.000 0.768 315 E HN 0.680 nan 8.360 nan 0.000 0.457 316 I N -0.497 120.200 120.570 0.211 0.000 2.133 316 I HA -0.186 3.984 4.170 -0.000 0.000 0.238 316 I C 0.836 177.190 176.117 0.395 0.000 1.074 316 I CA 0.850 62.307 61.300 0.261 0.000 1.342 316 I CB 0.114 38.294 38.000 0.300 0.000 1.053 316 I HN 0.211 nan 8.210 nan 0.000 0.404 317 W N 2.297 123.713 121.300 0.193 0.000 1.982 317 W HA 0.315 4.974 4.660 -0.001 0.000 0.299 317 W C -2.426 174.169 176.519 0.127 0.000 1.011 317 W CA -2.698 54.741 57.345 0.156 0.000 1.324 317 W CB 0.197 29.765 29.460 0.181 0.000 1.372 317 W HN -0.136 nan 8.180 nan 0.000 0.323 318 P HA -0.233 nan 4.420 nan 0.000 0.216 318 P C 1.105 178.380 177.300 -0.040 0.000 1.150 318 P CA 2.119 65.271 63.100 0.086 0.000 0.837 318 P CB 0.371 32.132 31.700 0.102 0.000 0.786 319 E N -0.920 119.269 120.200 -0.018 0.000 2.085 319 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 319 E C 2.044 178.437 176.600 -0.345 0.000 0.994 319 E CA 0.963 57.296 56.400 -0.112 0.000 0.801 319 E CB -0.800 28.954 29.700 0.089 0.000 0.743 319 E HN 0.280 nan 8.360 nan 0.000 0.453 320 F N 1.883 121.253 119.950 -0.966 0.000 2.075 320 F HA -0.208 4.319 4.527 -0.001 0.000 0.297 320 F C 2.174 177.663 175.800 -0.518 0.000 1.113 320 F CA 1.214 58.628 58.000 -0.976 0.000 1.218 320 F CB -0.006 37.892 39.000 -1.836 0.000 0.984 320 F HN -0.118 nan 8.300 nan 0.000 0.472 321 I N 1.070 121.368 120.570 -0.453 0.000 2.208 321 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 321 I C 2.746 178.683 176.117 -0.299 0.000 1.097 321 I CA 1.545 62.620 61.300 -0.375 0.000 1.363 321 I CB -2.149 35.753 38.000 -0.163 0.000 1.051 321 I HN 0.298 nan 8.210 nan 0.000 0.413 322 A N 0.494 123.178 122.820 -0.227 0.000 2.015 322 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 322 A C 2.403 179.864 177.584 -0.206 0.000 1.163 322 A CA 1.082 53.019 52.037 -0.167 0.000 0.646 322 A CB -0.508 18.423 19.000 -0.115 0.000 0.806 322 A HN 0.345 nan 8.150 nan 0.000 0.448 323 R N -0.777 119.551 120.500 -0.287 0.000 2.236 323 R HA 0.190 4.530 4.340 -0.000 0.000 0.208 323 R C -0.107 176.048 176.300 -0.242 0.000 1.036 323 R CA -0.155 55.761 56.100 -0.307 0.000 1.001 323 R CB -0.302 29.716 30.300 -0.470 0.000 0.896 323 R HN 0.427 nan 8.270 nan 0.000 0.464 324 L N 2.427 123.486 121.223 -0.274 0.000 2.485 324 L HA 0.099 4.439 4.340 -0.000 0.000 0.275 324 L C -1.910 174.887 176.870 -0.121 0.000 1.207 324 L CA -1.794 52.922 54.840 -0.206 0.000 0.855 324 L CB -0.150 41.732 42.059 -0.295 0.000 1.114 324 L HN -0.198 nan 8.230 nan 0.000 0.485 325 P HA -0.032 nan 4.420 nan 0.000 0.264 325 P C -0.568 176.705 177.300 -0.046 0.000 1.179 325 P CA -0.089 62.980 63.100 -0.050 0.000 0.763 325 P CB 0.467 32.151 31.700 -0.028 0.000 0.806 326 A N 3.574 126.371 122.820 -0.039 0.000 2.540 326 A HA 0.105 4.425 4.320 -0.000 0.000 0.239 326 A C 0.966 178.540 177.584 -0.015 0.000 1.061 326 A CA 0.341 52.361 52.037 -0.028 0.000 0.758 326 A CB -0.312 18.673 19.000 -0.025 0.000 0.991 326 A HN 0.610 nan 8.150 nan 0.000 0.502 327 K N -1.104 119.293 120.400 -0.005 0.000 3.587 327 K HA -0.190 4.130 4.320 -0.000 0.000 0.294 327 K C 0.035 176.641 176.600 0.011 0.000 1.279 327 K CA 1.246 57.536 56.287 0.005 0.000 1.004 327 K CB -2.401 30.099 32.500 -0.000 0.000 1.276 327 K HN 0.881 nan 8.250 nan 0.000 0.459 328 L N 3.677 124.902 121.223 0.003 0.000 2.562 328 L HA 0.164 4.504 4.340 -0.000 0.000 0.271 328 L C -1.960 174.929 176.870 0.033 0.000 1.167 328 L CA -0.830 54.015 54.840 0.008 0.000 0.917 328 L CB -0.032 42.019 42.059 -0.013 0.000 1.187 328 L HN -0.093 nan 8.230 nan 0.000 0.482 329 P HA 0.193 nan 4.420 nan 0.000 0.271 329 P C -0.836 176.530 177.300 0.111 0.000 1.216 329 P CA -0.064 63.090 63.100 0.090 0.000 0.771 329 P CB 0.659 32.404 31.700 0.076 0.000 0.864 330 I N 2.196 122.868 120.570 0.169 0.000 2.498 330 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 330 I C -1.126 175.117 176.117 0.209 0.000 1.032 330 I CA -0.409 60.988 61.300 0.161 0.000 1.073 330 I CB 1.972 40.022 38.000 0.084 0.000 1.251 330 I HN 0.169 nan 8.210 nan 0.000 0.426 331 T N 6.977 121.656 114.554 0.209 0.000 2.749 331 T HA 0.394 4.744 4.350 -0.000 0.000 0.287 331 T C -0.102 174.690 174.700 0.152 0.000 0.970 331 T CA -0.312 61.902 62.100 0.189 0.000 0.980 331 T CB 1.419 70.435 68.868 0.248 0.000 0.924 331 T HN 0.362 nan 8.240 nan 0.000 0.456 332 V N 4.825 124.803 119.914 0.107 0.000 2.455 332 V HA 0.241 4.361 4.120 -0.000 0.000 0.273 332 V C 0.151 176.223 176.094 -0.037 0.000 1.045 332 V CA -0.452 61.879 62.300 0.051 0.000 0.976 332 V CB 1.008 32.859 31.823 0.046 0.000 0.993 332 V HN 0.653 nan 8.190 nan 0.000 0.475 333 V N 6.697 126.551 119.914 -0.101 0.000 2.334 333 V HA 0.414 4.534 4.120 -0.000 0.000 0.281 333 V C 0.316 176.316 176.094 -0.155 0.000 1.016 333 V CA -0.756 61.485 62.300 -0.098 0.000 0.832 333 V CB 1.346 33.133 31.823 -0.059 0.000 0.999 333 V HN 0.780 nan 8.190 nan 0.000 0.439 334 R N 3.502 123.930 120.500 -0.120 0.000 2.205 334 R HA 0.311 4.651 4.340 -0.000 0.000 0.342 334 R C -0.138 176.107 176.300 -0.091 0.000 1.058 334 R CA -0.338 55.690 56.100 -0.120 0.000 0.904 334 R CB 0.517 30.762 30.300 -0.091 0.000 1.089 334 R HN 0.662 nan 8.270 nan 0.000 0.471 335 N N 1.431 120.071 118.700 -0.099 0.000 2.458 335 N HA 0.123 4.863 4.740 -0.000 0.000 0.271 335 N C -0.434 175.038 175.510 -0.063 0.000 1.210 335 N CA -0.296 52.710 53.050 -0.074 0.000 0.978 335 N CB 0.656 39.097 38.487 -0.076 0.000 1.206 335 N HN 0.424 nan 8.380 nan 0.000 0.536 336 K N -0.762 119.609 120.400 -0.049 0.000 3.291 336 K HA -0.180 4.140 4.320 -0.000 0.000 0.290 336 K C 0.403 176.981 176.600 -0.037 0.000 1.235 336 K CA 0.606 56.868 56.287 -0.041 0.000 0.848 336 K CB -2.047 30.426 32.500 -0.044 0.000 1.295 336 K HN 0.524 nan 8.250 nan 0.000 0.497 337 A N 1.590 124.389 122.820 -0.036 0.000 2.131 337 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 337 A C 1.945 179.514 177.584 -0.024 0.000 1.158 337 A CA 1.888 53.907 52.037 -0.030 0.000 0.665 337 A CB -0.286 18.697 19.000 -0.029 0.000 0.795 337 A HN 0.615 nan 8.150 nan 0.000 0.460 338 D N 0.188 120.574 120.400 -0.023 0.000 2.224 338 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 338 D C 1.613 177.901 176.300 -0.019 0.000 0.965 338 D CA 0.926 54.915 54.000 -0.019 0.000 0.852 338 D CB -0.339 40.450 40.800 -0.018 0.000 0.947 338 D HN 0.429 nan 8.370 nan 0.000 0.494 339 I N 1.554 122.111 120.570 -0.022 0.000 2.494 339 I HA -0.122 4.048 4.170 -0.000 0.000 0.250 339 I C 2.609 178.714 176.117 -0.021 0.000 1.112 339 I CA 1.438 62.726 61.300 -0.021 0.000 1.438 339 I CB -1.273 36.713 38.000 -0.024 0.000 1.111 339 I HN 0.183 nan 8.210 nan 0.000 0.431 340 T N -1.525 113.015 114.554 -0.023 0.000 2.978 340 T HA 0.121 4.471 4.350 -0.000 0.000 0.262 340 T C 1.711 176.400 174.700 -0.019 0.000 1.063 340 T CA 1.040 63.126 62.100 -0.022 0.000 1.140 340 T CB -0.025 68.827 68.868 -0.027 0.000 0.886 340 T HN 0.474 nan 8.240 nan 0.000 0.470 341 G N 1.163 109.952 108.800 -0.018 0.000 2.176 341 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 341 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 341 G C -0.178 174.713 174.900 -0.015 0.000 0.979 341 G CA 0.128 45.219 45.100 -0.015 0.000 0.641 341 G HN 0.692 nan 8.290 nan 0.000 0.530 342 E N 1.092 121.281 120.200 -0.018 0.000 2.442 342 E HA 0.287 4.637 4.350 -0.000 0.000 0.262 342 E C 0.551 177.140 176.600 -0.017 0.000 1.004 342 E CA 0.638 57.028 56.400 -0.018 0.000 0.928 342 E CB 0.317 30.003 29.700 -0.023 0.000 0.937 342 E HN 0.178 nan 8.360 nan 0.000 0.446 343 T N 4.017 118.562 114.554 -0.015 0.000 2.829 343 T HA 0.072 4.422 4.350 -0.000 0.000 0.293 343 T C 0.429 175.119 174.700 -0.016 0.000 0.970 343 T CA -0.143 61.949 62.100 -0.013 0.000 1.168 343 T CB -0.039 68.823 68.868 -0.011 0.000 0.911 343 T HN 0.228 nan 8.240 nan 0.000 0.535 344 L N 3.129 124.343 121.223 -0.016 0.000 2.473 344 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 344 L C 1.300 178.159 176.870 -0.018 0.000 1.215 344 L CA 0.178 55.007 54.840 -0.018 0.000 0.823 344 L CB -0.055 41.995 42.059 -0.015 0.000 1.099 344 L HN 0.951 nan 8.230 nan 0.000 0.483 345 G N 1.682 110.469 108.800 -0.022 0.000 2.331 345 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.479 345 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.479 345 G C -1.383 173.496 174.900 -0.035 0.000 1.262 345 G CA -0.515 44.571 45.100 -0.023 0.000 1.029 345 G HN 0.560 nan 8.290 nan 0.000 0.487 346 M N 0.415 119.993 119.600 -0.038 0.000 2.318 346 M HA 0.772 5.252 4.480 -0.000 0.000 0.347 346 M C 0.344 176.619 176.300 -0.042 0.000 1.175 346 M CA 0.043 55.306 55.300 -0.061 0.000 1.075 346 M CB 1.749 34.307 32.600 -0.070 0.000 1.614 346 M HN 1.193 nan 8.290 nan 0.000 0.456 347 S N 1.727 117.399 115.700 -0.046 0.000 2.880 347 S HA 0.729 5.199 4.470 -0.000 0.000 0.308 347 S C -1.929 172.661 174.600 -0.017 0.000 1.195 347 S CA -0.660 57.526 58.200 -0.022 0.000 0.866 347 S CB 1.392 64.585 63.200 -0.013 0.000 1.254 347 S HN 0.825 nan 8.310 nan 0.000 0.571 348 E N -0.536 119.667 120.200 0.005 0.000 2.383 348 E HA 0.720 5.070 4.350 -0.000 0.000 0.275 348 E C -1.763 174.863 176.600 0.044 0.000 0.918 348 E CA -0.901 55.514 56.400 0.025 0.000 0.764 348 E CB 1.874 31.585 29.700 0.018 0.000 1.252 348 E HN 0.451 nan 8.360 nan 0.000 0.449 349 V N 3.259 123.222 119.914 0.082 0.000 2.577 349 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 349 V C -0.714 175.459 176.094 0.132 0.000 1.052 349 V CA -0.089 62.271 62.300 0.100 0.000 0.891 349 V CB 1.093 32.982 31.823 0.110 0.000 1.017 349 V HN 0.928 nan 8.190 nan 0.000 0.436 350 N N 4.890 123.629 118.700 0.066 0.000 2.735 350 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 350 N C 1.007 176.439 175.510 -0.130 0.000 1.083 350 N CA 1.991 55.054 53.050 0.022 0.000 0.703 350 N CB -1.107 37.443 38.487 0.105 0.000 1.005 350 N HN 2.210 nan 8.380 nan 0.000 0.550 351 G N -2.245 106.488 108.800 -0.113 0.000 2.195 351 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.246 351 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.246 351 G C -0.055 174.722 174.900 -0.205 0.000 0.984 351 G CA 0.431 45.425 45.100 -0.176 0.000 0.633 351 G HN 0.784 nan 8.290 nan 0.000 0.525 352 H N 1.067 120.165 119.070 0.046 0.000 2.548 352 H HA 0.634 5.189 4.556 -0.000 0.000 0.331 352 H C 0.861 176.212 175.328 0.039 0.000 1.093 352 H CA 0.005 56.088 56.048 0.058 0.000 1.367 352 H CB 1.417 31.226 29.762 0.079 0.000 1.455 352 H HN 0.576 nan 8.280 nan 0.000 0.519 353 A N 3.009 125.927 122.820 0.164 0.000 2.498 353 A HA 0.285 4.605 4.320 -0.000 0.000 0.239 353 A C -0.533 177.056 177.584 0.009 0.000 1.068 353 A CA -0.056 51.997 52.037 0.026 0.000 0.766 353 A CB -0.094 18.863 19.000 -0.071 0.000 1.003 353 A HN 0.529 nan 8.150 nan 0.000 0.497 354 L N 3.331 124.525 121.223 -0.049 0.000 2.409 354 L HA 0.744 5.084 4.340 -0.000 0.000 0.272 354 L C -1.045 175.775 176.870 -0.083 0.000 0.980 354 L CA -0.123 54.695 54.840 -0.037 0.000 0.826 354 L CB 1.350 43.409 42.059 -0.000 0.000 1.268 354 L HN 0.596 nan 8.230 nan 0.000 0.407 355 I N 4.689 125.209 120.570 -0.083 0.000 2.498 355 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 355 I C -0.389 175.693 176.117 -0.059 0.000 1.032 355 I CA -0.750 60.502 61.300 -0.080 0.000 1.073 355 I CB 1.982 39.928 38.000 -0.089 0.000 1.251 355 I HN 0.537 nan 8.210 nan 0.000 0.426 356 R N 6.361 126.832 120.500 -0.048 0.000 2.338 356 R HA 0.773 5.113 4.340 -0.000 0.000 0.317 356 R C -1.218 175.061 176.300 -0.035 0.000 0.968 356 R CA -0.649 55.425 56.100 -0.043 0.000 0.849 356 R CB 1.504 31.782 30.300 -0.036 0.000 1.128 356 R HN 0.458 nan 8.270 nan 0.000 0.448 357 L N -1.297 119.904 121.223 -0.036 0.000 2.801 357 L HA 0.645 4.985 4.340 -0.000 0.000 0.264 357 L C -0.808 176.044 176.870 -0.030 0.000 1.086 357 L CA -0.782 54.041 54.840 -0.028 0.000 0.920 357 L CB 1.846 43.891 42.059 -0.023 0.000 1.529 357 L HN 0.364 nan 8.230 nan 0.000 0.399 358 S N -0.580 115.106 115.700 -0.024 0.000 2.707 358 S HA 0.755 5.225 4.470 -0.000 0.000 0.312 358 S C 0.707 175.295 174.600 -0.021 0.000 1.116 358 S CA 0.019 58.204 58.200 -0.024 0.000 1.078 358 S CB 1.199 64.387 63.200 -0.021 0.000 0.997 358 S HN 1.217 nan 8.310 nan 0.000 0.477 359 A N 5.130 127.936 122.820 -0.023 0.000 2.015 359 A HA -0.008 4.311 4.320 -0.000 0.000 0.219 359 A C 2.059 179.634 177.584 -0.016 0.000 1.163 359 A CA 1.302 53.328 52.037 -0.018 0.000 0.646 359 A CB -0.409 18.579 19.000 -0.020 0.000 0.806 359 A HN 0.869 nan 8.150 nan 0.000 0.448 360 R N -0.136 120.353 120.500 -0.017 0.000 2.062 360 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 360 R C 2.255 178.547 176.300 -0.012 0.000 1.136 360 R CA 2.262 58.353 56.100 -0.015 0.000 0.948 360 R CB -0.474 29.816 30.300 -0.016 0.000 0.845 360 R HN 0.584 nan 8.270 nan 0.000 0.430 361 T N -3.853 110.694 114.554 -0.013 0.000 3.067 361 T HA 0.212 4.562 4.350 -0.000 0.000 0.257 361 T C 1.397 176.092 174.700 -0.010 0.000 1.105 361 T CA 0.643 62.737 62.100 -0.011 0.000 1.104 361 T CB 0.556 69.417 68.868 -0.012 0.000 0.925 361 T HN 0.506 nan 8.240 nan 0.000 0.498 362 G N 1.422 110.216 108.800 -0.010 0.000 2.199 362 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 362 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 362 G C -0.185 174.710 174.900 -0.008 0.000 0.982 362 G CA 0.068 45.163 45.100 -0.008 0.000 0.632 362 G HN 0.685 nan 8.290 nan 0.000 0.529 363 E N 0.124 120.319 120.200 -0.010 0.000 2.415 363 E HA 0.394 4.744 4.350 -0.000 0.000 0.263 363 E C 1.426 178.020 176.600 -0.010 0.000 0.995 363 E CA 0.688 57.082 56.400 -0.009 0.000 0.915 363 E CB 0.426 30.119 29.700 -0.011 0.000 0.951 363 E HN 1.374 nan 8.360 nan 0.000 0.449 364 G N 1.972 110.768 108.800 -0.008 0.000 2.205 364 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 364 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 364 G C 0.976 175.874 174.900 -0.003 0.000 0.980 364 G CA 0.307 45.403 45.100 -0.008 0.000 0.632 364 G HN 0.437 nan 8.290 nan 0.000 0.533 365 V N 2.483 122.396 119.914 -0.002 0.000 2.515 365 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 365 V C 2.826 178.926 176.094 0.010 0.000 1.058 365 V CA 2.543 64.844 62.300 0.003 0.000 1.064 365 V CB -0.397 31.426 31.823 -0.000 0.000 0.675 365 V HN 0.745 nan 8.190 nan 0.000 0.461 366 D N 0.711 121.115 120.400 0.007 0.000 2.133 366 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 366 D C 2.048 178.360 176.300 0.020 0.000 0.997 366 D CA 1.592 55.598 54.000 0.010 0.000 0.840 366 D CB -0.774 40.029 40.800 0.006 0.000 0.947 366 D HN 0.362 nan 8.370 nan 0.000 0.452 367 V N 0.901 120.825 119.914 0.018 0.000 2.332 367 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 367 V C 2.671 178.799 176.094 0.056 0.000 1.055 367 V CA 1.498 63.814 62.300 0.026 0.000 1.038 367 V CB -0.693 31.134 31.823 0.006 0.000 0.651 367 V HN 0.155 nan 8.190 nan 0.000 0.450 368 L N 0.139 121.393 121.223 0.051 0.000 2.046 368 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 368 L C 2.557 179.486 176.870 0.099 0.000 1.077 368 L CA 1.855 56.752 54.840 0.095 0.000 0.747 368 L CB -0.660 41.436 42.059 0.063 0.000 0.896 368 L HN 0.161 nan 8.230 nan 0.000 0.432 369 R N -0.298 120.233 120.500 0.051 0.000 2.083 369 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 369 R C 2.105 178.424 176.300 0.031 0.000 1.137 369 R CA 2.100 58.217 56.100 0.028 0.000 0.951 369 R CB -0.639 29.668 30.300 0.013 0.000 0.851 369 R HN 0.573 nan 8.270 nan 0.000 0.434 370 N N -0.618 118.110 118.700 0.047 0.000 2.166 370 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 370 N C 1.871 177.424 175.510 0.072 0.000 1.019 370 N CA 0.835 53.913 53.050 0.047 0.000 0.856 370 N CB -0.187 38.328 38.487 0.045 0.000 0.993 370 N HN 0.347 nan 8.380 nan 0.000 0.426 371 H N 1.316 120.390 119.070 0.006 0.000 2.321 371 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 371 H C 2.036 177.370 175.328 0.011 0.000 1.087 371 H CA 1.195 57.249 56.048 0.011 0.000 1.319 371 H CB -0.059 29.712 29.762 0.015 0.000 1.379 371 H HN 0.175 nan 8.280 nan 0.000 0.501 372 L N 0.672 121.813 121.223 -0.138 0.000 2.046 372 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 372 L C 2.894 179.684 176.870 -0.132 0.000 1.077 372 L CA 1.286 56.013 54.840 -0.189 0.000 0.747 372 L CB -0.308 41.705 42.059 -0.077 0.000 0.896 372 L HN 0.239 nan 8.230 nan 0.000 0.432 373 K N -0.476 119.882 120.400 -0.070 0.000 2.009 373 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 373 K C 2.203 178.774 176.600 -0.049 0.000 1.049 373 K CA 1.365 57.623 56.287 -0.047 0.000 0.929 373 K CB -0.253 32.233 32.500 -0.022 0.000 0.714 373 K HN 0.266 nan 8.250 nan 0.000 0.440 374 Q N 1.364 121.138 119.800 -0.043 0.000 2.050 374 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 374 Q C 1.069 177.033 176.000 -0.059 0.000 0.980 374 Q CA 1.629 57.415 55.803 -0.029 0.000 0.840 374 Q CB -0.004 28.742 28.738 0.014 0.000 0.898 374 Q HN 0.322 nan 8.270 nan 0.000 0.424 375 S N 0.000 115.613 115.700 -0.144 0.000 2.498 375 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 375 S CA 0.000 58.107 58.200 -0.155 0.000 1.107 375 S CB 0.000 63.021 63.200 -0.298 0.000 0.593 375 S HN 0.000 nan 8.310 nan 0.000 0.517