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 1xls_1_A DATA FIRST_RESID 227 DATA SEQUENCE NEDMPVERIL EAELAVEPKT ETYVEANMGL NPSSPNDPVT NICQAADKQL DATA SEQUENCE FTLVEWAKRI PHFSELPLDD QVILLRAGWN ELLIASFSHR SIAVKDGILL DATA SEQUENCE ATGLHVHRNS AHSAGVGAIF DRVLTELVSK MRDMQMDKTE LGCLRAIVLF DATA SEQUENCE NPDSKGLSNP AEVEALREKV YASLEAYCKH KYPEQPGRFA KLLLRLPALR DATA SEQUENCE SIGLKCLEHL FFFKLIGDTP IDTFLMEMLE AP 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 227 N HA 0.000 nan 4.740 nan 0.000 0.220 227 N C 0.000 175.521 175.510 0.018 0.000 1.280 227 N CA 0.000 53.052 53.050 0.004 0.000 0.885 227 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 228 E N 1.614 121.825 120.200 0.018 0.000 3.187 228 E HA 0.098 4.446 4.350 -0.003 0.000 0.297 228 E C -0.668 175.960 176.600 0.047 0.000 1.515 228 E CA 0.766 57.181 56.400 0.025 0.000 1.641 228 E CB -0.832 28.878 29.700 0.017 0.000 1.314 228 E HN 0.612 nan 8.360 nan 0.000 0.462 229 D N -0.212 120.239 120.400 0.085 0.000 3.177 229 D HA -0.213 4.425 4.640 -0.003 0.000 0.179 229 D C 0.172 176.587 176.300 0.191 0.000 1.613 229 D CA 1.854 55.987 54.000 0.223 0.000 2.105 229 D CB -0.483 40.389 40.800 0.120 0.000 1.351 229 D HN 0.376 nan 8.370 nan 0.000 0.417 230 M N 1.000 120.647 119.600 0.079 0.000 3.136 230 M HA 0.217 4.695 4.480 -0.003 0.000 0.240 230 M C -2.452 173.854 176.300 0.011 0.000 1.138 230 M CA -1.566 53.757 55.300 0.038 0.000 0.866 230 M CB 0.762 33.385 32.600 0.038 0.000 1.340 230 M HN -0.136 nan 8.290 nan 0.000 0.539 231 P HA -0.006 nan 4.420 nan 0.000 0.256 231 P C 1.126 178.418 177.300 -0.014 0.000 1.189 231 P CA 0.201 63.294 63.100 -0.012 0.000 0.808 231 P CB 0.579 32.263 31.700 -0.027 0.000 0.793 232 V N 3.414 123.329 119.914 0.001 0.000 2.794 232 V HA -0.242 3.876 4.120 -0.003 0.000 0.260 232 V C 2.113 178.193 176.094 -0.022 0.000 1.103 232 V CA 1.957 64.248 62.300 -0.014 0.000 1.125 232 V CB -1.195 30.639 31.823 0.017 0.000 0.702 232 V HN 0.437 nan 8.190 nan 0.000 0.494 233 E N -0.182 120.014 120.200 -0.008 0.000 2.152 233 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 233 E C 2.390 178.977 176.600 -0.021 0.000 0.983 233 E CA 0.726 57.122 56.400 -0.007 0.000 0.818 233 E CB -0.188 29.510 29.700 -0.004 0.000 0.758 233 E HN 0.535 nan 8.360 nan 0.000 0.467 234 R N -0.054 120.424 120.500 -0.037 0.000 2.127 234 R HA 0.157 4.495 4.340 -0.003 0.000 0.217 234 R C 2.179 178.441 176.300 -0.064 0.000 1.074 234 R CA 0.519 56.586 56.100 -0.054 0.000 0.991 234 R CB -0.093 30.160 30.300 -0.078 0.000 0.895 234 R HN 0.186 nan 8.270 nan 0.000 0.450 235 I N 1.094 121.629 120.570 -0.058 0.000 2.179 235 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 235 I C 2.362 178.476 176.117 -0.006 0.000 1.088 235 I CA 1.039 62.309 61.300 -0.050 0.000 1.357 235 I CB -0.189 37.794 38.000 -0.029 0.000 1.051 235 I HN 0.204 nan 8.210 nan 0.000 0.409 236 L N 0.606 121.818 121.223 -0.018 0.000 2.275 236 L HA -0.157 4.181 4.340 -0.003 0.000 0.215 236 L C 2.311 179.193 176.870 0.020 0.000 1.119 236 L CA 1.753 56.591 54.840 -0.003 0.000 0.790 236 L CB -0.588 41.459 42.059 -0.019 0.000 0.919 236 L HN 0.296 nan 8.230 nan 0.000 0.443 237 E N 0.185 120.390 120.200 0.008 0.000 2.112 237 E HA -0.045 4.303 4.350 -0.003 0.000 0.190 237 E C 2.192 178.809 176.600 0.028 0.000 0.979 237 E CA 1.131 57.539 56.400 0.013 0.000 0.814 237 E CB -0.073 29.624 29.700 -0.005 0.000 0.762 237 E HN 0.521 nan 8.360 nan 0.000 0.460 238 A N 1.606 124.432 122.820 0.009 0.000 1.933 238 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 238 A C 1.999 179.727 177.584 0.240 0.000 1.175 238 A CA 1.269 53.315 52.037 0.015 0.000 0.628 238 A CB -0.230 18.623 19.000 -0.246 0.000 0.814 238 A HN 0.045 nan 8.150 nan 0.000 0.444 239 E N -0.476 119.867 120.200 0.239 0.000 2.107 239 E HA -0.085 4.263 4.350 -0.003 0.000 0.191 239 E C 1.539 178.200 176.600 0.101 0.000 0.982 239 E CA 0.762 57.285 56.400 0.204 0.000 0.809 239 E CB -0.262 29.499 29.700 0.100 0.000 0.756 239 E HN 0.462 nan 8.360 nan 0.000 0.459 240 L N 0.096 121.365 121.223 0.076 0.000 2.554 240 L HA 0.074 4.411 4.340 -0.003 0.000 0.226 240 L C 1.894 178.799 176.870 0.057 0.000 1.137 240 L CA 0.583 55.456 54.840 0.054 0.000 0.863 240 L CB -0.461 41.623 42.059 0.041 0.000 0.985 240 L HN -0.020 nan 8.230 nan 0.000 0.451 241 A N -0.747 122.118 122.820 0.075 0.000 1.984 241 A HA 0.100 4.418 4.320 -0.003 0.000 0.214 241 A C 1.246 178.875 177.584 0.076 0.000 1.173 241 A CA 1.065 53.143 52.037 0.068 0.000 0.673 241 A CB -0.016 19.025 19.000 0.068 0.000 0.830 241 A HN 0.176 nan 8.150 nan 0.000 0.453 242 V N -2.601 117.370 119.914 0.095 0.000 2.727 242 V HA 0.311 4.429 4.120 -0.003 0.000 0.336 242 V C 0.460 176.581 176.094 0.044 0.000 1.228 242 V CA -0.135 62.213 62.300 0.080 0.000 1.270 242 V CB -0.567 31.326 31.823 0.116 0.000 1.486 242 V HN 0.452 nan 8.190 nan 0.000 0.638 243 E N 1.441 121.664 120.200 0.037 0.000 2.086 243 E HA -0.185 4.163 4.350 -0.003 0.000 0.200 243 E C -0.441 176.166 176.600 0.012 0.000 1.012 243 E CA 2.027 58.439 56.400 0.020 0.000 0.812 243 E CB -1.448 28.270 29.700 0.029 0.000 0.743 243 E HN 0.607 nan 8.360 nan 0.000 0.453 244 P HA -0.237 nan 4.420 nan 0.000 0.213 244 P C 1.096 178.414 177.300 0.030 0.000 1.176 244 P CA 3.431 66.547 63.100 0.027 0.000 0.919 244 P CB 0.026 31.740 31.700 0.024 0.000 0.791 245 K N -4.211 116.206 120.400 0.028 0.000 2.415 245 K HA 0.176 4.494 4.320 -0.003 0.000 0.436 245 K C 0.622 177.238 176.600 0.027 0.000 0.522 245 K CA 1.475 57.780 56.287 0.029 0.000 1.952 245 K CB -1.900 nan 32.500 nan 0.000 0.621 245 K HN 0.705 nan 8.250 nan 0.000 0.324 246 T N -2.071 112.498 114.554 0.024 0.000 2.942 246 T HA 0.812 5.159 4.350 -0.003 0.000 0.327 246 T C 0.501 175.213 174.700 0.019 0.000 1.360 246 T CA 1.893 64.006 62.100 0.022 0.000 1.055 246 T CB 0.683 nan 68.868 nan 0.000 1.261 246 T HN 2.162 nan 8.240 nan 0.000 0.485 247 E N -0.753 119.458 120.200 0.018 0.000 4.372 247 E HA -0.184 4.164 4.350 -0.003 0.000 0.152 247 E C 2.240 178.848 176.600 0.014 0.000 0.960 247 E CA 2.642 59.051 56.400 0.015 0.000 2.654 247 E CB -2.754 nan 29.700 nan 0.000 1.572 247 E HN 2.524 nan 8.360 nan 0.000 0.605 248 T N -1.678 112.885 114.554 0.015 0.000 2.822 248 T HA 0.227 4.575 4.350 -0.003 0.000 0.270 248 T C 2.365 177.076 174.700 0.018 0.000 1.064 248 T CA 4.099 66.207 62.100 0.013 0.000 1.131 248 T CB -0.725 nan 68.868 nan 0.000 0.858 248 T HN 2.164 nan 8.240 nan 0.000 0.483 249 Y N -0.506 119.809 120.300 0.025 0.000 2.607 249 Y HA 0.713 5.261 4.550 -0.003 0.000 0.266 249 Y C 2.218 178.140 175.900 0.037 0.000 1.178 249 Y CA 0.309 58.432 58.100 0.037 0.000 1.226 249 Y CB -0.780 nan 38.460 nan 0.000 1.144 249 Y HN 0.454 nan 8.280 nan 0.000 0.528 250 V N -1.078 118.851 119.914 0.025 0.000 3.471 250 V HA 0.266 4.384 4.120 -0.003 0.000 0.258 250 V C 1.509 177.613 176.094 0.016 0.000 1.192 250 V CA 1.919 64.231 62.300 0.021 0.000 1.116 250 V CB -0.269 nan 31.823 nan 0.000 0.792 250 V HN 0.526 nan 8.190 nan 0.000 0.459 251 E N -0.162 120.047 120.200 0.015 0.000 2.452 251 E HA 0.506 4.854 4.350 -0.003 0.000 0.197 251 E C 1.891 178.500 176.600 0.014 0.000 1.022 251 E CA 1.334 57.740 56.400 0.010 0.000 0.890 251 E CB 0.262 nan 29.700 nan 0.000 0.918 251 E HN 0.991 nan 8.360 nan 0.000 0.496 252 A N -0.027 122.807 122.820 0.023 0.000 1.993 252 A HA 0.317 4.635 4.320 -0.003 0.000 0.207 252 A C 2.120 179.729 177.584 0.041 0.000 1.224 252 A CA 1.320 53.376 52.037 0.032 0.000 0.749 252 A CB -0.239 nan 19.000 nan 0.000 0.884 252 A HN 0.676 nan 8.150 nan 0.000 0.467 253 N N -1.405 117.322 118.700 0.046 0.000 2.279 253 N HA 0.468 5.206 4.740 -0.003 0.000 0.226 253 N C 0.416 175.935 175.510 0.015 0.000 1.126 253 N CA 0.825 53.896 53.050 0.035 0.000 0.846 253 N CB -0.040 nan 38.487 nan 0.000 1.050 253 N HN 0.869 nan 8.380 nan 0.000 0.502 254 M N -1.108 118.500 119.600 0.013 0.000 3.056 254 M HA 0.670 5.148 4.480 -0.003 0.000 0.457 254 M C 0.812 177.115 176.300 0.004 0.000 1.407 254 M CA 0.240 55.544 55.300 0.007 0.000 0.797 254 M CB -0.589 nan 32.600 nan 0.000 1.522 254 M HN 1.746 nan 8.290 nan 0.000 0.531 255 G N -1.276 107.526 108.800 0.004 0.000 2.705 255 G HA2 0.588 4.546 3.960 -0.003 0.000 0.686 255 G HA3 0.588 4.546 3.960 -0.003 0.000 0.686 255 G C -0.526 174.376 174.900 0.003 0.000 1.285 255 G CA -0.097 45.004 45.100 0.002 0.000 0.800 255 G HN 3.058 nan 8.290 nan 0.000 0.611 256 L N -1.364 119.860 121.223 0.001 0.000 2.587 256 L HA 0.952 5.289 4.340 -0.003 0.000 0.311 256 L C 1.409 178.278 176.870 -0.001 0.000 0.698 256 L CA 1.442 56.282 54.840 0.000 0.000 1.165 256 L CB -1.339 nan 42.059 nan 0.000 1.776 256 L HN 3.439 nan 8.230 nan 0.000 0.342 257 N N -2.631 116.068 118.700 -0.002 0.000 2.498 257 N HA 0.525 5.263 4.740 -0.003 0.000 0.275 257 N C -0.722 174.785 175.510 -0.004 0.000 1.306 257 N CA 0.996 54.044 53.050 -0.003 0.000 0.648 257 N CB -2.252 nan 38.487 nan 0.000 0.918 257 N HN 2.752 nan 8.380 nan 0.000 0.520 258 P HA 0.788 nan 4.420 nan 0.000 0.260 258 P C 1.266 178.563 177.300 -0.004 0.000 1.207 258 P CA 2.328 65.425 63.100 -0.005 0.000 0.780 258 P CB -0.548 nan 31.700 nan 0.000 0.789 259 S N 0.151 115.849 115.700 -0.004 0.000 1.312 259 S HA 0.253 4.721 4.470 -0.003 0.000 0.249 259 S C 1.138 175.736 174.600 -0.003 0.000 0.620 259 S CA 1.753 59.952 58.200 -0.003 0.000 1.086 259 S CB -1.935 nan 63.200 nan 0.000 1.152 259 S HN 2.304 nan 8.310 nan 0.000 0.496 260 S N -0.700 114.997 115.700 -0.004 0.000 2.843 260 S HA 0.776 5.244 4.470 -0.003 0.000 0.275 260 S C -1.371 173.225 174.600 -0.006 0.000 0.814 260 S CA 1.075 59.273 58.200 -0.004 0.000 0.912 260 S CB -0.578 nan 63.200 nan 0.000 1.150 260 S HN 2.363 nan 8.310 nan 0.000 0.502 261 P HA 0.918 nan 4.420 nan 0.000 0.296 261 P C -0.544 176.750 177.300 -0.010 0.000 1.847 261 P CA 1.017 64.111 63.100 -0.011 0.000 1.494 261 P CB 0.282 nan 31.700 nan 0.000 1.305 262 N N -0.599 118.093 118.700 -0.012 0.000 2.143 262 N HA 0.466 5.204 4.740 -0.003 0.000 0.222 262 N C 0.600 176.099 175.510 -0.018 0.000 1.264 262 N CA 1.145 54.188 53.050 -0.011 0.000 0.897 262 N CB 0.437 nan 38.487 nan 0.000 1.092 262 N HN 0.871 nan 8.380 nan 0.000 0.516 263 D N 1.401 121.784 120.400 -0.028 0.000 2.352 263 D HA 0.429 5.067 4.640 -0.003 0.000 0.245 263 D C -1.518 174.744 176.300 -0.063 0.000 1.224 263 D CA -1.271 52.702 54.000 -0.044 0.000 0.879 263 D CB 0.121 nan 40.800 nan 0.000 1.057 263 D HN 0.202 nan 8.370 nan 0.000 0.491 264 P HA -0.237 nan 4.420 nan 0.000 0.217 264 P C 1.912 179.152 177.300 -0.099 0.000 1.158 264 P CA 0.950 64.010 63.100 -0.067 0.000 0.887 264 P CB 0.334 31.989 31.700 -0.074 0.000 0.792 265 V N -0.821 118.999 119.914 -0.155 0.000 2.343 265 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 265 V C 2.266 178.225 176.094 -0.226 0.000 1.051 265 V CA 2.647 64.787 62.300 -0.268 0.000 1.036 265 V CB -1.893 29.596 31.823 -0.558 0.000 0.654 265 V HN 0.220 nan 8.190 nan 0.000 0.451 266 T N 0.159 114.609 114.554 -0.172 0.000 2.737 266 T HA -0.144 4.204 4.350 -0.003 0.000 0.265 266 T C 1.866 176.515 174.700 -0.085 0.000 1.038 266 T CA 1.488 63.518 62.100 -0.117 0.000 1.144 266 T CB -0.405 68.415 68.868 -0.080 0.000 0.866 266 T HN 0.410 nan 8.240 nan 0.000 0.434 267 N N 1.434 120.090 118.700 -0.074 0.000 2.069 267 N HA -0.019 4.719 4.740 -0.003 0.000 0.191 267 N C 1.921 177.385 175.510 -0.076 0.000 1.031 267 N CA 1.049 54.064 53.050 -0.059 0.000 0.852 267 N CB -0.481 37.979 38.487 -0.045 0.000 1.018 267 N HN 0.393 nan 8.380 nan 0.000 0.423 268 I N 0.396 120.907 120.570 -0.097 0.000 2.286 268 I HA -0.276 3.892 4.170 -0.003 0.000 0.248 268 I C 2.149 178.210 176.117 -0.094 0.000 1.115 268 I CA 0.779 62.005 61.300 -0.124 0.000 1.392 268 I CB -0.273 37.649 38.000 -0.129 0.000 1.065 268 I HN 0.153 nan 8.210 nan 0.000 0.418 269 C N 0.250 119.500 119.300 -0.083 0.000 2.435 269 C HA -0.127 4.331 4.460 -0.003 0.000 0.279 269 C C 2.824 177.790 174.990 -0.040 0.000 1.321 269 C CA 0.709 59.693 59.018 -0.056 0.000 1.752 269 C CB -0.966 26.734 27.740 -0.067 0.000 1.959 269 C HN 0.518 nan 8.230 nan 0.000 0.500 270 Q N 0.531 120.308 119.800 -0.039 0.000 2.123 270 Q HA -0.070 4.268 4.340 -0.003 0.000 0.199 270 Q C 2.487 178.480 176.000 -0.012 0.000 0.966 270 Q CA 1.543 57.336 55.803 -0.017 0.000 0.845 270 Q CB -0.253 28.474 28.738 -0.018 0.000 0.907 270 Q HN 0.737 nan 8.270 nan 0.000 0.439 271 A N 1.338 124.137 122.820 -0.034 0.000 1.858 271 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 271 A C 2.344 179.916 177.584 -0.021 0.000 1.190 271 A CA 1.590 53.605 52.037 -0.036 0.000 0.617 271 A CB -0.961 17.990 19.000 -0.081 0.000 0.827 271 A HN 0.386 nan 8.150 nan 0.000 0.443 272 A N -0.092 122.711 122.820 -0.029 0.000 1.948 272 A HA -0.259 4.059 4.320 -0.003 0.000 0.220 272 A C 1.817 179.361 177.584 -0.068 0.000 1.177 272 A CA 2.421 54.452 52.037 -0.009 0.000 0.636 272 A CB -0.774 18.249 19.000 0.039 0.000 0.815 272 A HN 0.609 nan 8.150 nan 0.000 0.449 273 D N -0.694 119.678 120.400 -0.047 0.000 2.117 273 D HA -0.167 4.471 4.640 -0.003 0.000 0.198 273 D C 1.948 178.331 176.300 0.140 0.000 0.982 273 D CA 1.625 55.610 54.000 -0.025 0.000 0.828 273 D CB -0.143 40.694 40.800 0.062 0.000 0.967 273 D HN 0.502 nan 8.370 nan 0.000 0.464 274 K N -0.348 120.130 120.400 0.131 0.000 2.009 274 K HA -0.182 4.136 4.320 -0.003 0.000 0.210 274 K C 1.970 178.693 176.600 0.204 0.000 1.049 274 K CA 1.211 57.602 56.287 0.173 0.000 0.929 274 K CB -0.011 32.525 32.500 0.059 0.000 0.714 274 K HN 0.088 nan 8.250 nan 0.000 0.440 275 Q N 0.488 120.336 119.800 0.080 0.000 2.437 275 Q HA -0.086 4.252 4.340 -0.003 0.000 0.210 275 Q C 1.886 177.876 176.000 -0.017 0.000 0.972 275 Q CA 0.452 56.282 55.803 0.044 0.000 0.903 275 Q CB -0.037 28.708 28.738 0.012 0.000 0.967 275 Q HN 0.261 nan 8.270 nan 0.000 0.486 276 L N -0.573 120.561 121.223 -0.149 0.000 2.201 276 L HA -0.076 4.262 4.340 -0.003 0.000 0.212 276 L C 1.573 178.197 176.870 -0.410 0.000 1.105 276 L CA 1.398 55.914 54.840 -0.540 0.000 0.775 276 L CB -0.605 40.724 42.059 -1.217 0.000 0.913 276 L HN 0.078 nan 8.230 nan 0.000 0.440 277 F N -0.855 119.084 119.950 -0.019 0.000 2.118 277 F HA -0.132 4.393 4.527 -0.003 0.000 0.293 277 F C 2.693 178.565 175.800 0.121 0.000 1.102 277 F CA 1.573 59.695 58.000 0.203 0.000 1.247 277 F CB -1.291 37.824 39.000 0.192 0.000 1.017 277 F HN 0.152 nan 8.300 nan 0.000 0.475 278 T N -0.491 114.223 114.554 0.268 0.000 2.803 278 T HA -0.223 4.124 4.350 -0.003 0.000 0.269 278 T C 2.006 176.800 174.700 0.156 0.000 1.052 278 T CA 1.354 63.560 62.100 0.175 0.000 1.136 278 T CB -0.735 68.199 68.868 0.109 0.000 0.864 278 T HN 0.174 nan 8.240 nan 0.000 0.467 279 L N 1.198 122.477 121.223 0.094 0.000 2.046 279 L HA 0.055 4.393 4.340 -0.003 0.000 0.208 279 L C 2.612 179.588 176.870 0.176 0.000 1.077 279 L CA 1.414 56.303 54.840 0.081 0.000 0.747 279 L CB -0.698 41.347 42.059 -0.024 0.000 0.896 279 L HN 0.219 nan 8.230 nan 0.000 0.432 280 V N -0.396 119.617 119.914 0.165 0.000 2.343 280 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 280 V C 2.496 178.701 176.094 0.184 0.000 1.051 280 V CA 1.964 64.378 62.300 0.190 0.000 1.036 280 V CB -0.704 31.251 31.823 0.220 0.000 0.654 280 V HN 0.488 nan 8.190 nan 0.000 0.451 281 E N -1.018 119.297 120.200 0.192 0.000 2.033 281 E HA -0.310 4.037 4.350 -0.003 0.000 0.199 281 E C 1.854 178.541 176.600 0.144 0.000 1.011 281 E CA 2.062 58.558 56.400 0.159 0.000 0.815 281 E CB -0.288 29.507 29.700 0.158 0.000 0.755 281 E HN 0.713 nan 8.360 nan 0.000 0.451 282 W N 1.317 122.604 121.300 -0.022 0.000 2.277 282 W HA -0.359 4.300 4.660 -0.002 0.000 0.330 282 W C 2.508 178.946 176.519 -0.136 0.000 1.263 282 W CA 2.865 60.166 57.345 -0.074 0.000 1.211 282 W CB -0.928 28.472 29.460 -0.099 0.000 1.167 282 W HN 0.101 nan 8.180 nan 0.000 0.459 283 A N 0.454 123.161 122.820 -0.189 0.000 1.929 283 A HA -0.386 3.932 4.320 -0.003 0.000 0.221 283 A C 1.972 179.213 177.584 -0.571 0.000 1.211 283 A CA 2.880 54.408 52.037 -0.848 0.000 0.657 283 A CB -1.179 17.228 19.000 -0.989 0.000 0.827 283 A HN 0.515 nan 8.150 nan 0.000 0.462 284 K N -1.072 119.283 120.400 -0.074 0.000 2.152 284 K HA -0.142 4.176 4.320 -0.003 0.000 0.206 284 K C 2.046 178.645 176.600 -0.002 0.000 1.048 284 K CA 1.502 57.881 56.287 0.152 0.000 0.933 284 K CB -0.161 32.425 32.500 0.143 0.000 0.721 284 K HN 0.481 nan 8.250 nan 0.000 0.447 285 R N 0.196 120.601 120.500 -0.158 0.000 2.297 285 R HA 0.066 4.404 4.340 -0.003 0.000 0.197 285 R C 0.029 176.171 176.300 -0.263 0.000 0.943 285 R CA 0.089 56.085 56.100 -0.173 0.000 1.038 285 R CB 0.022 30.228 30.300 -0.157 0.000 0.957 285 R HN 0.026 nan 8.270 nan 0.000 0.484 286 I N 4.099 124.421 120.570 -0.414 0.000 2.505 286 I HA 0.040 4.208 4.170 -0.003 0.000 0.287 286 I C -1.881 174.172 176.117 -0.108 0.000 1.104 286 I CA -2.930 58.145 61.300 -0.375 0.000 1.387 286 I CB 0.430 38.054 38.000 -0.625 0.000 1.404 286 I HN -0.124 nan 8.210 nan 0.000 0.528 287 P HA -0.136 nan 4.420 nan 0.000 0.259 287 P C -0.022 177.190 177.300 -0.147 0.000 1.163 287 P CA 0.781 63.732 63.100 -0.248 0.000 0.760 287 P CB 0.204 31.698 31.700 -0.344 0.000 0.762 288 H N 0.031 119.142 119.070 0.068 0.000 4.089 288 H HA -0.212 4.342 4.556 -0.004 0.000 0.142 288 H C 1.016 176.436 175.328 0.153 0.000 0.778 288 H CA 1.283 57.368 56.048 0.062 0.000 1.258 288 H CB -2.295 27.456 29.762 -0.020 0.000 0.810 288 H HN 0.434 nan 8.280 nan 0.000 0.487 289 F N 2.252 122.317 119.950 0.191 0.000 2.046 289 F HA -0.169 4.355 4.527 -0.005 0.000 0.297 289 F C 2.364 178.225 175.800 0.100 0.000 1.123 289 F CA 2.351 60.462 58.000 0.185 0.000 1.199 289 F CB -0.409 38.613 39.000 0.036 0.000 0.972 289 F HN 0.084 nan 8.300 nan 0.000 0.474 290 S N -0.035 115.667 115.700 0.004 0.000 2.469 290 S HA -0.170 4.298 4.470 -0.003 0.000 0.238 290 S C 1.584 176.121 174.600 -0.104 0.000 0.998 290 S CA 1.244 59.371 58.200 -0.120 0.000 0.957 290 S CB -0.533 62.675 63.200 0.013 0.000 0.764 290 S HN 0.553 nan 8.310 nan 0.000 0.514 291 E N 0.478 120.659 120.200 -0.033 0.000 2.435 291 E HA 0.097 4.445 4.350 -0.003 0.000 0.195 291 E C 0.058 176.628 176.600 -0.050 0.000 1.029 291 E CA 0.066 56.458 56.400 -0.014 0.000 0.865 291 E CB -0.032 29.700 29.700 0.054 0.000 0.833 291 E HN 0.448 nan 8.360 nan 0.000 0.510 292 L N 1.961 123.123 121.223 -0.100 0.000 2.436 292 L HA 0.181 4.519 4.340 -0.003 0.000 0.265 292 L C -2.081 174.716 176.870 -0.121 0.000 1.168 292 L CA -2.121 52.657 54.840 -0.104 0.000 0.815 292 L CB 0.021 42.002 42.059 -0.129 0.000 1.109 292 L HN -0.239 nan 8.230 nan 0.000 0.462 293 P HA -0.070 nan 4.420 nan 0.000 0.266 293 P C 0.780 178.028 177.300 -0.086 0.000 1.193 293 P CA -0.001 63.061 63.100 -0.064 0.000 0.770 293 P CB 0.562 32.239 31.700 -0.037 0.000 0.836 294 L N 1.992 123.173 121.223 -0.069 0.000 2.043 294 L HA -0.242 4.096 4.340 -0.003 0.000 0.212 294 L C 1.369 178.212 176.870 -0.045 0.000 1.075 294 L CA 1.959 56.759 54.840 -0.067 0.000 0.752 294 L CB -0.394 41.641 42.059 -0.040 0.000 0.891 294 L HN 0.424 nan 8.230 nan 0.000 0.432 295 D N -0.021 120.364 120.400 -0.025 0.000 2.104 295 D HA -0.219 4.419 4.640 -0.003 0.000 0.194 295 D C 1.696 177.999 176.300 0.006 0.000 0.994 295 D CA 1.588 55.586 54.000 -0.003 0.000 0.830 295 D CB -0.228 40.573 40.800 0.002 0.000 0.959 295 D HN 0.401 nan 8.370 nan 0.000 0.452 296 D N 0.662 121.056 120.400 -0.010 0.000 2.123 296 D HA -0.129 4.509 4.640 -0.003 0.000 0.196 296 D C 2.232 178.546 176.300 0.023 0.000 0.992 296 D CA 0.838 54.844 54.000 0.011 0.000 0.833 296 D CB -0.260 40.540 40.800 -0.000 0.000 0.954 296 D HN 0.316 nan 8.370 nan 0.000 0.455 297 Q N -0.008 119.742 119.800 -0.082 0.000 2.030 297 Q HA -0.117 4.221 4.340 -0.003 0.000 0.204 297 Q C 2.372 178.472 176.000 0.168 0.000 0.986 297 Q CA 1.068 56.824 55.803 -0.079 0.000 0.843 297 Q CB -0.132 28.377 28.738 -0.382 0.000 0.904 297 Q HN 0.155 nan 8.270 nan 0.000 0.420 298 V N 1.102 121.073 119.914 0.094 0.000 2.287 298 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 298 V C 2.157 178.330 176.094 0.131 0.000 1.053 298 V CA 1.736 64.104 62.300 0.114 0.000 1.027 298 V CB -0.545 31.317 31.823 0.065 0.000 0.646 298 V HN 0.356 nan 8.190 nan 0.000 0.447 299 I N -0.536 120.100 120.570 0.110 0.000 2.099 299 I HA -0.282 3.886 4.170 -0.003 0.000 0.239 299 I C 2.370 178.573 176.117 0.144 0.000 1.066 299 I CA 1.768 63.136 61.300 0.114 0.000 1.324 299 I CB -0.369 37.686 38.000 0.090 0.000 1.037 299 I HN 0.251 nan 8.210 nan 0.000 0.401 300 L N 0.093 121.419 121.223 0.170 0.000 2.042 300 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 300 L C 2.532 179.506 176.870 0.173 0.000 1.076 300 L CA 1.389 56.336 54.840 0.179 0.000 0.749 300 L CB -0.570 41.637 42.059 0.247 0.000 0.893 300 L HN 0.315 nan 8.230 nan 0.000 0.432 301 L N -0.993 120.361 121.223 0.218 0.000 2.156 301 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 301 L C 2.917 179.935 176.870 0.246 0.000 1.095 301 L CA 0.822 55.784 54.840 0.203 0.000 0.770 301 L CB -0.425 41.768 42.059 0.223 0.000 0.914 301 L HN 0.245 nan 8.230 nan 0.000 0.439 302 R N -0.040 120.597 120.500 0.229 0.000 2.075 302 R HA -0.119 4.218 4.340 -0.003 0.000 0.232 302 R C 2.308 178.811 176.300 0.338 0.000 1.126 302 R CA 1.399 57.666 56.100 0.280 0.000 0.963 302 R CB -0.324 30.090 30.300 0.191 0.000 0.858 302 R HN 0.329 nan 8.270 nan 0.000 0.435 303 A N -0.054 122.889 122.820 0.204 0.000 1.851 303 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 303 A C 1.887 179.503 177.584 0.054 0.000 1.195 303 A CA 1.971 54.085 52.037 0.128 0.000 0.622 303 A CB -0.748 18.310 19.000 0.097 0.000 0.831 303 A HN 0.462 nan 8.150 nan 0.000 0.444 304 G N -1.428 107.398 108.800 0.044 0.000 3.690 304 G HA2 0.232 4.190 3.960 -0.003 0.000 0.283 304 G HA3 0.232 4.190 3.960 -0.003 0.000 0.283 304 G C 0.979 175.822 174.900 -0.095 0.000 1.057 304 G CA 0.372 45.432 45.100 -0.068 0.000 0.821 304 G HN 0.745 nan 8.290 nan 0.000 0.526 305 W N 1.847 123.113 121.300 -0.057 0.000 2.338 305 W HA -0.236 4.421 4.660 -0.004 0.000 0.304 305 W C 1.386 177.838 176.519 -0.112 0.000 1.212 305 W CA 1.107 58.393 57.345 -0.100 0.000 1.264 305 W CB -0.842 28.552 29.460 -0.110 0.000 1.142 305 W HN 0.481 nan 8.180 nan 0.000 0.512 306 N N 0.662 118.626 118.700 -1.228 0.000 2.216 306 N HA -0.202 4.536 4.740 -0.003 0.000 0.183 306 N C 1.638 176.853 175.510 -0.492 0.000 1.017 306 N CA 1.574 53.966 53.050 -1.097 0.000 0.861 306 N CB -0.778 36.834 38.487 -1.457 0.000 0.986 306 N HN 0.265 nan 8.380 nan 0.000 0.428 307 E N 0.839 120.800 120.200 -0.398 0.000 2.047 307 E HA -0.085 4.263 4.350 -0.003 0.000 0.191 307 E C 2.114 178.555 176.600 -0.266 0.000 0.987 307 E CA 0.925 57.156 56.400 -0.283 0.000 0.799 307 E CB -0.107 29.462 29.700 -0.219 0.000 0.752 307 E HN 0.400 nan 8.360 nan 0.000 0.449 308 L N 0.493 121.569 121.223 -0.244 0.000 1.989 308 L HA -0.241 4.097 4.340 -0.003 0.000 0.211 308 L C 2.544 179.240 176.870 -0.289 0.000 1.071 308 L CA 0.766 55.433 54.840 -0.287 0.000 0.749 308 L CB -0.461 41.438 42.059 -0.267 0.000 0.890 308 L HN 0.152 nan 8.230 nan 0.000 0.431 309 L N -0.264 120.854 121.223 -0.176 0.000 2.017 309 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 309 L C 2.357 179.159 176.870 -0.112 0.000 1.073 309 L CA 1.757 56.551 54.840 -0.076 0.000 0.745 309 L CB -0.412 41.704 42.059 0.096 0.000 0.894 309 L HN 0.100 nan 8.230 nan 0.000 0.432 310 I N -1.118 119.317 120.570 -0.225 0.000 2.127 310 I HA -0.357 3.811 4.170 -0.003 0.000 0.241 310 I C 2.577 178.218 176.117 -0.793 0.000 1.075 310 I CA 1.328 62.279 61.300 -0.582 0.000 1.334 310 I CB -0.626 37.129 38.000 -0.409 0.000 1.040 310 I HN 0.270 nan 8.210 nan 0.000 0.405 311 A N -0.153 122.383 122.820 -0.474 0.000 1.948 311 A HA -0.252 4.066 4.320 -0.003 0.000 0.220 311 A C 2.476 179.847 177.584 -0.355 0.000 1.177 311 A CA 2.479 54.284 52.037 -0.387 0.000 0.636 311 A CB -0.774 18.051 19.000 -0.291 0.000 0.815 311 A HN 0.411 nan 8.150 nan 0.000 0.449 312 S N -0.818 114.679 115.700 -0.339 0.000 2.345 312 S HA -0.072 4.396 4.470 -0.003 0.000 0.219 312 S C 1.645 176.174 174.600 -0.119 0.000 1.031 312 S CA 1.500 59.558 58.200 -0.236 0.000 0.984 312 S CB -0.513 62.538 63.200 -0.248 0.000 0.874 312 S HN 0.865 nan 8.310 nan 0.000 0.451 313 F N 2.919 122.797 119.950 -0.121 0.000 2.365 313 F HA 0.038 4.563 4.527 -0.003 0.000 0.300 313 F C 2.111 177.844 175.800 -0.112 0.000 1.090 313 F CA 1.013 58.948 58.000 -0.108 0.000 1.408 313 F CB -1.296 37.635 39.000 -0.115 0.000 1.060 313 F HN 0.197 nan 8.300 nan 0.000 0.534 314 S N -0.870 114.509 115.700 -0.535 0.000 2.406 314 S HA -0.221 4.247 4.470 -0.003 0.000 0.228 314 S C 2.079 176.593 174.600 -0.143 0.000 1.020 314 S CA 1.131 59.107 58.200 -0.373 0.000 0.965 314 S CB -1.226 61.636 63.200 -0.563 0.000 0.798 314 S HN 0.674 nan 8.310 nan 0.000 0.488 315 H N 1.909 120.862 119.070 -0.194 0.000 2.502 315 H HA 0.191 4.745 4.556 -0.003 0.000 0.283 315 H C 2.255 177.540 175.328 -0.073 0.000 1.015 315 H CA 1.100 57.074 56.048 -0.123 0.000 1.298 315 H CB -0.129 29.557 29.762 -0.127 0.000 1.411 315 H HN 0.467 nan 8.280 nan 0.000 0.556 316 R N 0.076 120.626 120.500 0.084 0.000 2.189 316 R HA -0.001 4.337 4.340 -0.003 0.000 0.218 316 R C 1.332 177.624 176.300 -0.013 0.000 1.074 316 R CA 1.021 57.155 56.100 0.057 0.000 0.991 316 R CB 0.211 30.545 30.300 0.057 0.000 0.883 316 R HN 0.062 nan 8.270 nan 0.000 0.457 317 S N 0.686 116.368 115.700 -0.030 0.000 2.593 317 S HA 0.105 4.573 4.470 -0.003 0.000 0.217 317 S C 1.540 176.090 174.600 -0.082 0.000 0.966 317 S CA 0.039 58.204 58.200 -0.059 0.000 0.914 317 S CB 0.006 63.186 63.200 -0.035 0.000 0.776 317 S HN 0.300 nan 8.310 nan 0.000 0.523 318 I N 1.800 122.294 120.570 -0.127 0.000 2.381 318 I HA -0.304 3.864 4.170 -0.003 0.000 0.255 318 I C 2.578 178.650 176.117 -0.076 0.000 1.140 318 I CA 1.228 62.444 61.300 -0.140 0.000 1.404 318 I CB -0.470 37.391 38.000 -0.232 0.000 1.075 318 I HN 0.318 nan 8.210 nan 0.000 0.433 319 A N 0.378 123.168 122.820 -0.050 0.000 1.854 319 A HA -0.022 4.295 4.320 -0.003 0.000 0.214 319 A C 1.514 179.110 177.584 0.021 0.000 1.192 319 A CA 0.581 52.614 52.037 -0.007 0.000 0.611 319 A CB -0.766 18.241 19.000 0.012 0.000 0.832 319 A HN 0.153 nan 8.150 nan 0.000 0.442 320 V N 0.279 120.207 119.914 0.023 0.000 3.178 320 V HA 0.111 4.229 4.120 -0.003 0.000 0.306 320 V C 1.261 177.389 176.094 0.057 0.000 1.107 320 V CA 0.792 63.133 62.300 0.068 0.000 1.195 320 V CB 0.883 32.714 31.823 0.014 0.000 0.993 320 V HN 0.705 nan 8.190 nan 0.000 0.493 321 K N 2.641 123.109 120.400 0.112 0.000 2.401 321 K HA 0.057 4.375 4.320 -0.003 0.000 0.176 321 K C 0.409 177.069 176.600 0.100 0.000 1.109 321 K CA 1.353 57.708 56.287 0.113 0.000 1.146 321 K CB -0.274 32.326 32.500 0.167 0.000 1.600 321 K HN 0.809 nan 8.250 nan 0.000 0.474 322 D N 0.892 121.396 120.400 0.174 0.000 2.551 322 D HA 0.281 4.919 4.640 -0.003 0.000 0.223 322 D C -0.014 176.362 176.300 0.128 0.000 1.144 322 D CA 0.397 54.502 54.000 0.174 0.000 1.025 322 D CB 0.055 40.983 40.800 0.213 0.000 1.085 322 D HN 0.535 nan 8.370 nan 0.000 0.506 323 G N 0.216 109.032 108.800 0.026 0.000 2.325 323 G HA2 0.402 4.360 3.960 -0.003 0.000 0.295 323 G HA3 0.402 4.360 3.960 -0.003 0.000 0.295 323 G C -1.322 173.528 174.900 -0.084 0.000 1.274 323 G CA -0.844 44.248 45.100 -0.013 0.000 0.857 323 G HN 0.276 nan 8.290 nan 0.000 0.499 324 I N -2.242 118.271 120.570 -0.094 0.000 2.892 324 I HA 0.841 5.009 4.170 -0.003 0.000 0.306 324 I C -1.134 174.825 176.117 -0.265 0.000 1.078 324 I CA -1.333 59.883 61.300 -0.138 0.000 1.032 324 I CB 2.542 40.460 38.000 -0.136 0.000 1.229 324 I HN 0.573 nan 8.210 nan 0.000 0.435 325 L N 5.593 126.658 121.223 -0.263 0.000 2.295 325 L HA 0.514 4.852 4.340 -0.003 0.000 0.281 325 L C -0.668 176.079 176.870 -0.204 0.000 1.018 325 L CA -0.743 53.870 54.840 -0.377 0.000 0.841 325 L CB 1.108 42.958 42.059 -0.348 0.000 1.218 325 L HN 0.624 nan 8.230 nan 0.000 0.424 326 L N 4.115 125.219 121.223 -0.198 0.000 2.439 326 L HA 0.197 4.535 4.340 -0.003 0.000 0.269 326 L C 1.629 178.453 176.870 -0.078 0.000 1.179 326 L CA -0.154 54.592 54.840 -0.156 0.000 0.828 326 L CB 1.035 43.006 42.059 -0.147 0.000 1.106 326 L HN 0.742 nan 8.230 nan 0.000 0.467 327 A N 1.345 124.135 122.820 -0.051 0.000 2.245 327 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 327 A C 1.912 179.490 177.584 -0.010 0.000 1.171 327 A CA 1.870 53.897 52.037 -0.017 0.000 0.688 327 A CB -0.858 18.140 19.000 -0.003 0.000 0.781 327 A HN 0.935 nan 8.150 nan 0.000 0.479 328 T N -5.516 109.028 114.554 -0.018 0.000 3.065 328 T HA 0.415 4.763 4.350 -0.003 0.000 0.252 328 T C 1.455 176.162 174.700 0.011 0.000 1.099 328 T CA 1.082 63.178 62.100 -0.005 0.000 1.063 328 T CB 0.330 69.192 68.868 -0.011 0.000 0.948 328 T HN 1.547 nan 8.240 nan 0.000 0.506 329 G N 1.116 109.925 108.800 0.016 0.000 2.238 329 G HA2 -0.152 3.805 3.960 -0.003 0.000 0.217 329 G HA3 -0.152 3.805 3.960 -0.003 0.000 0.217 329 G C -0.062 174.907 174.900 0.116 0.000 0.996 329 G CA -0.163 44.970 45.100 0.055 0.000 0.632 329 G HN 0.589 nan 8.290 nan 0.000 0.503 330 L N 0.973 122.244 121.223 0.081 0.000 2.453 330 L HA 0.672 5.010 4.340 -0.003 0.000 0.261 330 L C 0.870 177.839 176.870 0.165 0.000 1.179 330 L CA -0.835 54.084 54.840 0.133 0.000 0.813 330 L CB 0.537 42.631 42.059 0.058 0.000 1.110 330 L HN 0.151 nan 8.230 nan 0.000 0.466 331 H N -0.065 119.019 119.070 0.024 0.000 2.595 331 H HA 0.724 5.278 4.556 -0.003 0.000 0.346 331 H C -0.912 174.437 175.328 0.035 0.000 1.181 331 H CA -0.611 55.449 56.048 0.019 0.000 1.242 331 H CB 2.006 31.821 29.762 0.088 0.000 1.652 331 H HN 0.174 nan 8.280 nan 0.000 0.548 332 V N 1.831 121.798 119.914 0.088 0.000 2.655 332 V HA 0.218 4.336 4.120 -0.003 0.000 0.301 332 V C -0.911 175.209 176.094 0.044 0.000 1.082 332 V CA -0.797 61.565 62.300 0.102 0.000 0.899 332 V CB 1.265 33.156 31.823 0.112 0.000 1.014 332 V HN 0.781 nan 8.190 nan 0.000 0.429 333 H N 1.683 120.781 119.070 0.048 0.000 2.595 333 H HA 0.596 5.150 4.556 -0.003 0.000 0.346 333 H C 1.030 176.274 175.328 -0.140 0.000 1.181 333 H CA -0.524 55.557 56.048 0.055 0.000 1.242 333 H CB 1.178 30.970 29.762 0.049 0.000 1.652 333 H HN 0.597 nan 8.280 nan 0.000 0.548 334 R N 1.328 121.906 120.500 0.129 0.000 2.196 334 R HA -0.320 4.018 4.340 -0.003 0.000 0.244 334 R C 1.486 177.753 176.300 -0.055 0.000 1.121 334 R CA 2.748 58.876 56.100 0.046 0.000 0.930 334 R CB -0.590 29.775 30.300 0.108 0.000 0.890 334 R HN 0.944 nan 8.270 nan 0.000 0.435 335 N N -1.082 117.578 118.700 -0.066 0.000 2.120 335 N HA -0.148 4.589 4.740 -0.003 0.000 0.188 335 N C 1.569 177.056 175.510 -0.039 0.000 1.024 335 N CA 1.449 54.446 53.050 -0.089 0.000 0.852 335 N CB -0.321 38.120 38.487 -0.078 0.000 1.003 335 N HN 0.102 nan 8.380 nan 0.000 0.424 336 S N 0.830 116.490 115.700 -0.067 0.000 2.387 336 S HA -0.154 4.314 4.470 -0.003 0.000 0.230 336 S C 2.264 176.784 174.600 -0.133 0.000 1.035 336 S CA 1.206 59.358 58.200 -0.079 0.000 1.014 336 S CB -0.495 62.667 63.200 -0.064 0.000 0.836 336 S HN 0.629 nan 8.310 nan 0.000 0.466 337 A N 1.217 123.855 122.820 -0.304 0.000 1.898 337 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 337 A C 1.806 179.329 177.584 -0.102 0.000 1.181 337 A CA 1.653 53.480 52.037 -0.349 0.000 0.620 337 A CB -0.870 17.586 19.000 -0.907 0.000 0.819 337 A HN 0.510 nan 8.150 nan 0.000 0.442 338 H N 0.104 119.088 119.070 -0.143 0.000 2.290 338 H HA -0.059 4.495 4.556 -0.004 0.000 0.298 338 H C 2.513 177.829 175.328 -0.021 0.000 1.087 338 H CA 1.939 57.959 56.048 -0.047 0.000 1.291 338 H CB -0.273 29.468 29.762 -0.035 0.000 1.369 338 H HN 0.448 nan 8.280 nan 0.000 0.492 339 S N -0.199 115.562 115.700 0.101 0.000 2.440 339 S HA -0.119 4.349 4.470 -0.003 0.000 0.238 339 S C 2.132 176.759 174.600 0.045 0.000 1.010 339 S CA 0.799 59.032 58.200 0.055 0.000 0.972 339 S CB -0.190 63.026 63.200 0.026 0.000 0.774 339 S HN 0.570 nan 8.310 nan 0.000 0.501 340 A N 0.271 123.111 122.820 0.033 0.000 2.218 340 A HA 0.513 4.831 4.320 -0.003 0.000 0.209 340 A C 1.677 179.331 177.584 0.116 0.000 1.168 340 A CA 0.692 52.761 52.037 0.053 0.000 0.804 340 A CB -0.651 18.354 19.000 0.008 0.000 0.834 340 A HN 0.842 nan 8.150 nan 0.000 0.482 341 G N -1.137 107.709 108.800 0.077 0.000 2.148 341 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.254 341 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.254 341 G C 0.684 175.648 174.900 0.107 0.000 0.981 341 G CA 0.852 45.996 45.100 0.072 0.000 0.670 341 G HN 1.646 nan 8.290 nan 0.000 0.528 342 V N -1.963 118.015 119.914 0.107 0.000 3.006 342 V HA 0.733 4.851 4.120 -0.003 0.000 0.357 342 V C 1.320 177.431 176.094 0.029 0.000 1.377 342 V CA 0.425 62.832 62.300 0.179 0.000 1.198 342 V CB -0.072 31.904 31.823 0.255 0.000 1.216 342 V HN 0.956 nan 8.190 nan 0.000 0.520 343 G N -0.380 108.304 108.800 -0.193 0.000 2.529 343 G HA2 0.469 4.427 3.960 -0.003 0.000 0.277 343 G HA3 0.469 4.427 3.960 -0.003 0.000 0.277 343 G C 1.076 175.869 174.900 -0.180 0.000 1.383 343 G CA 0.586 45.417 45.100 -0.448 0.000 1.050 343 G HN 1.568 nan 8.290 nan 0.000 0.526 344 A N -1.113 121.628 122.820 -0.132 0.000 1.344 344 A HA -0.273 4.045 4.320 -0.003 0.000 0.222 344 A C 2.088 179.690 177.584 0.030 0.000 0.364 344 A CA 2.045 54.076 52.037 -0.010 0.000 1.096 344 A CB -1.674 17.314 19.000 -0.020 0.000 1.468 344 A HN 1.366 nan 8.150 nan 0.000 0.722 345 I N -1.166 119.413 120.570 0.016 0.000 2.500 345 I HA 0.004 4.172 4.170 -0.003 0.000 0.252 345 I C 2.006 178.143 176.117 0.033 0.000 1.142 345 I CA 2.506 63.787 61.300 -0.033 0.000 1.451 345 I CB -0.559 37.317 38.000 -0.207 0.000 1.093 345 I HN 0.609 nan 8.210 nan 0.000 0.430 346 F N 1.997 121.916 119.950 -0.052 0.000 2.234 346 F HA -0.134 4.391 4.527 -0.003 0.000 0.296 346 F C 1.818 177.633 175.800 0.025 0.000 1.089 346 F CA 1.551 59.550 58.000 -0.002 0.000 1.343 346 F CB -0.225 38.779 39.000 0.007 0.000 1.040 346 F HN 0.092 nan 8.300 nan 0.000 0.498 347 D N -0.346 120.238 120.400 0.307 0.000 2.183 347 D HA -0.061 4.577 4.640 -0.003 0.000 0.203 347 D C 2.174 178.519 176.300 0.075 0.000 0.969 347 D CA 0.982 55.121 54.000 0.231 0.000 0.842 347 D CB -0.128 40.813 40.800 0.234 0.000 0.957 347 D HN 0.221 nan 8.370 nan 0.000 0.484 348 R N -0.111 120.406 120.500 0.029 0.000 2.193 348 R HA 0.049 4.387 4.340 -0.003 0.000 0.213 348 R C 1.931 178.192 176.300 -0.066 0.000 1.055 348 R CA 0.147 56.237 56.100 -0.016 0.000 0.995 348 R CB 0.068 30.356 30.300 -0.020 0.000 0.893 348 R HN 0.079 nan 8.270 nan 0.000 0.459 349 V N 1.243 121.094 119.914 -0.105 0.000 2.358 349 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 349 V C 2.146 178.136 176.094 -0.173 0.000 1.047 349 V CA 1.570 63.767 62.300 -0.172 0.000 1.035 349 V CB -0.252 31.434 31.823 -0.228 0.000 0.658 349 V HN 0.309 nan 8.190 nan 0.000 0.452 350 L N 0.353 121.479 121.223 -0.161 0.000 2.131 350 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 350 L C 2.574 179.406 176.870 -0.064 0.000 1.092 350 L CA 2.108 56.882 54.840 -0.110 0.000 0.759 350 L CB -0.759 41.279 42.059 -0.035 0.000 0.903 350 L HN 0.615 nan 8.230 nan 0.000 0.435 351 T N -5.103 109.423 114.554 -0.047 0.000 3.034 351 T HA 0.037 4.385 4.350 -0.003 0.000 0.248 351 T C 1.587 176.255 174.700 -0.052 0.000 1.040 351 T CA -0.044 62.035 62.100 -0.036 0.000 1.107 351 T CB 0.150 69.010 68.868 -0.012 0.000 0.932 351 T HN 0.098 nan 8.240 nan 0.000 0.474 352 E N 0.964 121.125 120.200 -0.066 0.000 2.318 352 E HA 0.290 4.638 4.350 -0.003 0.000 0.193 352 E C 1.782 178.324 176.600 -0.097 0.000 0.998 352 E CA 0.378 56.733 56.400 -0.074 0.000 0.859 352 E CB 0.260 29.916 29.700 -0.074 0.000 0.812 352 E HN 0.537 nan 8.360 nan 0.000 0.492 353 L N -0.902 120.249 121.223 -0.120 0.000 2.919 353 L HA 0.095 4.433 4.340 -0.003 0.000 0.169 353 L C 2.220 179.008 176.870 -0.136 0.000 1.228 353 L CA 0.123 54.875 54.840 -0.146 0.000 0.862 353 L CB -0.692 41.239 42.059 -0.213 0.000 1.313 353 L HN -0.154 nan 8.230 nan 0.000 0.526 354 V N 0.043 119.869 119.914 -0.147 0.000 2.215 354 V HA -0.335 3.783 4.120 -0.003 0.000 0.246 354 V C 2.670 178.702 176.094 -0.103 0.000 1.047 354 V CA 2.396 64.617 62.300 -0.131 0.000 0.999 354 V CB -0.831 30.920 31.823 -0.120 0.000 0.635 354 V HN 0.581 nan 8.190 nan 0.000 0.450 355 S N -0.912 114.741 115.700 -0.079 0.000 2.413 355 S HA -0.300 4.168 4.470 -0.003 0.000 0.237 355 S C 2.035 176.599 174.600 -0.060 0.000 1.044 355 S CA 1.903 60.069 58.200 -0.057 0.000 1.024 355 S CB -0.291 62.886 63.200 -0.039 0.000 0.829 355 S HN 0.484 nan 8.310 nan 0.000 0.475 356 K N 0.269 120.628 120.400 -0.070 0.000 2.186 356 K HA 0.205 4.522 4.320 -0.003 0.000 0.202 356 K C 2.113 178.672 176.600 -0.069 0.000 1.052 356 K CA 0.930 57.178 56.287 -0.065 0.000 0.965 356 K CB -0.371 32.090 32.500 -0.066 0.000 0.746 356 K HN 0.530 nan 8.250 nan 0.000 0.457 357 M N -0.036 119.514 119.600 -0.085 0.000 2.200 357 M HA -0.071 4.407 4.480 -0.003 0.000 0.265 357 M C 2.308 178.545 176.300 -0.105 0.000 1.066 357 M CA 1.204 56.451 55.300 -0.088 0.000 1.127 357 M CB -0.256 32.274 32.600 -0.116 0.000 1.379 357 M HN 0.036 nan 8.290 nan 0.000 0.420 358 R N 1.088 121.523 120.500 -0.109 0.000 2.070 358 R HA -0.177 4.161 4.340 -0.003 0.000 0.233 358 R C 1.434 177.698 176.300 -0.060 0.000 1.137 358 R CA 2.321 58.366 56.100 -0.092 0.000 0.945 358 R CB -0.258 29.997 30.300 -0.075 0.000 0.845 358 R HN 0.207 nan 8.270 nan 0.000 0.430 359 D N 0.898 121.267 120.400 -0.052 0.000 2.127 359 D HA -0.245 4.393 4.640 -0.003 0.000 0.190 359 D C 1.800 178.076 176.300 -0.041 0.000 1.000 359 D CA 2.357 56.333 54.000 -0.040 0.000 0.839 359 D CB -0.207 40.569 40.800 -0.038 0.000 0.955 359 D HN 0.514 nan 8.370 nan 0.000 0.446 360 M N -0.987 118.582 119.600 -0.052 0.000 2.494 360 M HA 0.201 4.679 4.480 -0.003 0.000 0.232 360 M C -0.446 175.815 176.300 -0.065 0.000 1.137 360 M CA 0.283 55.544 55.300 -0.065 0.000 1.012 360 M CB 0.098 32.650 32.600 -0.079 0.000 1.567 360 M HN -0.178 nan 8.290 nan 0.000 0.486 361 Q N 2.280 122.056 119.800 -0.040 0.000 2.435 361 Q HA -0.156 4.182 4.340 -0.003 0.000 0.312 361 Q C -0.127 175.892 176.000 0.033 0.000 1.333 361 Q CA 0.939 56.736 55.803 -0.010 0.000 0.883 361 Q CB -1.838 26.914 28.738 0.024 0.000 1.170 361 Q HN 0.891 nan 8.270 nan 0.000 0.443 362 M N -0.340 119.282 119.600 0.036 0.000 2.248 362 M HA 0.245 4.723 4.480 -0.003 0.000 0.345 362 M C 0.114 176.581 176.300 0.278 0.000 1.243 362 M CA 0.237 55.608 55.300 0.118 0.000 1.090 362 M CB 0.443 33.107 32.600 0.106 0.000 1.683 362 M HN 0.162 nan 8.290 nan 0.000 0.450 363 D N 2.622 123.175 120.400 0.255 0.000 2.340 363 D HA 0.264 4.902 4.640 -0.003 0.000 0.251 363 D C 0.083 176.431 176.300 0.081 0.000 1.080 363 D CA -0.811 53.335 54.000 0.243 0.000 0.971 363 D CB 0.871 41.838 40.800 0.278 0.000 1.137 363 D HN 0.706 nan 8.370 nan 0.000 0.475 364 K N -0.370 120.041 120.400 0.017 0.000 2.286 364 K HA -0.146 4.172 4.320 -0.003 0.000 0.203 364 K C 1.496 178.029 176.600 -0.111 0.000 1.045 364 K CA 1.497 57.704 56.287 -0.132 0.000 0.935 364 K CB -0.334 32.139 32.500 -0.044 0.000 0.737 364 K HN 0.480 nan 8.250 nan 0.000 0.460 365 T N 0.846 115.344 114.554 -0.093 0.000 2.809 365 T HA -0.076 4.272 4.350 -0.003 0.000 0.260 365 T C 1.580 176.156 174.700 -0.206 0.000 1.039 365 T CA 0.988 62.965 62.100 -0.204 0.000 1.141 365 T CB -0.032 68.565 68.868 -0.452 0.000 0.869 365 T HN 0.293 nan 8.240 nan 0.000 0.437 366 E N 0.685 120.801 120.200 -0.141 0.000 2.072 366 E HA -0.069 4.279 4.350 -0.003 0.000 0.191 366 E C 2.082 178.651 176.600 -0.051 0.000 0.985 366 E CA 0.644 57.017 56.400 -0.045 0.000 0.801 366 E CB -0.228 29.511 29.700 0.065 0.000 0.750 366 E HN 0.175 nan 8.360 nan 0.000 0.452 367 L N 0.675 121.826 121.223 -0.120 0.000 1.970 367 L HA -0.124 4.214 4.340 -0.003 0.000 0.212 367 L C 2.241 179.036 176.870 -0.124 0.000 1.071 367 L CA 2.439 57.160 54.840 -0.199 0.000 0.751 367 L CB -1.041 40.715 42.059 -0.506 0.000 0.889 367 L HN 0.142 nan 8.230 nan 0.000 0.432 368 G N -1.537 107.217 108.800 -0.076 0.000 2.450 368 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.220 368 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.220 368 G C 1.588 176.562 174.900 0.123 0.000 1.130 368 G CA 1.065 46.219 45.100 0.090 0.000 0.760 368 G HN 0.565 nan 8.290 nan 0.000 0.557 369 C N -0.016 119.309 119.300 0.040 0.000 2.440 369 C HA 0.155 4.613 4.460 -0.003 0.000 0.278 369 C C 2.895 177.933 174.990 0.080 0.000 1.295 369 C CA 0.339 59.397 59.018 0.067 0.000 1.738 369 C CB -0.944 26.828 27.740 0.054 0.000 1.987 369 C HN 0.441 nan 8.230 nan 0.000 0.492 370 L N 0.278 121.526 121.223 0.040 0.000 2.027 370 L HA -0.141 4.197 4.340 -0.003 0.000 0.206 370 L C 2.923 179.797 176.870 0.007 0.000 1.074 370 L CA 1.500 56.352 54.840 0.020 0.000 0.745 370 L CB -0.705 41.339 42.059 -0.026 0.000 0.898 370 L HN 0.326 nan 8.230 nan 0.000 0.433 371 R N 0.025 120.515 120.500 -0.016 0.000 2.105 371 R HA -0.168 4.170 4.340 -0.003 0.000 0.239 371 R C 2.350 178.731 176.300 0.135 0.000 1.135 371 R CA 1.403 57.477 56.100 -0.043 0.000 0.967 371 R CB -0.566 29.581 30.300 -0.254 0.000 0.861 371 R HN 0.377 nan 8.270 nan 0.000 0.442 372 A N 1.466 124.426 122.820 0.233 0.000 1.902 372 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 372 A C 2.193 179.819 177.584 0.070 0.000 1.181 372 A CA 1.094 53.212 52.037 0.135 0.000 0.623 372 A CB -0.446 18.645 19.000 0.152 0.000 0.818 372 A HN 0.159 nan 8.150 nan 0.000 0.443 373 I N -0.389 120.228 120.570 0.079 0.000 2.163 373 I HA -0.238 3.930 4.170 -0.003 0.000 0.243 373 I C 2.380 178.513 176.117 0.027 0.000 1.085 373 I CA 1.349 62.666 61.300 0.028 0.000 1.347 373 I CB -0.431 37.573 38.000 0.006 0.000 1.044 373 I HN 0.158 nan 8.210 nan 0.000 0.408 374 V N 0.889 120.805 119.914 0.003 0.000 2.324 374 V HA -0.294 3.824 4.120 -0.003 0.000 0.250 374 V C 2.408 178.478 176.094 -0.039 0.000 1.060 374 V CA 1.835 64.121 62.300 -0.023 0.000 1.042 374 V CB -0.606 31.178 31.823 -0.065 0.000 0.650 374 V HN 0.385 nan 8.190 nan 0.000 0.450 375 L N -0.647 120.519 121.223 -0.094 0.000 2.056 375 L HA 0.001 4.339 4.340 -0.003 0.000 0.207 375 L C 1.042 177.781 176.870 -0.217 0.000 1.078 375 L CA 1.680 56.392 54.840 -0.213 0.000 0.749 375 L CB -0.572 41.236 42.059 -0.419 0.000 0.901 375 L HN 0.251 nan 8.230 nan 0.000 0.433 376 F N 1.588 121.567 119.950 0.048 0.000 2.605 376 F HA 0.277 4.805 4.527 0.002 0.000 0.352 376 F C 0.563 176.378 175.800 0.026 0.000 1.236 376 F CA -0.578 57.448 58.000 0.043 0.000 1.267 376 F CB -1.027 37.977 39.000 0.006 0.000 1.632 376 F HN 0.089 nan 8.300 nan 0.000 0.639 377 N N 3.814 122.619 118.700 0.176 0.000 2.501 377 N HA 0.251 4.989 4.740 -0.003 0.000 0.245 377 N C -2.012 173.569 175.510 0.118 0.000 0.974 377 N CA -2.168 50.955 53.050 0.122 0.000 0.941 377 N CB 1.755 40.290 38.487 0.079 0.000 1.122 377 N HN 0.048 nan 8.380 nan 0.000 0.507 378 P HA -0.060 nan 4.420 nan 0.000 0.219 378 P C 0.331 177.674 177.300 0.071 0.000 1.146 378 P CA 1.028 64.180 63.100 0.086 0.000 0.808 378 P CB 0.429 32.173 31.700 0.073 0.000 0.779 379 D N -1.096 119.345 120.400 0.067 0.000 2.363 379 D HA 0.015 4.653 4.640 -0.003 0.000 0.220 379 D C 0.276 176.608 176.300 0.054 0.000 0.994 379 D CA 0.590 54.623 54.000 0.055 0.000 0.890 379 D CB -0.129 40.700 40.800 0.048 0.000 0.906 379 D HN 0.167 nan 8.370 nan 0.000 0.530 380 S N 1.102 116.841 115.700 0.064 0.000 2.560 380 S HA 0.063 4.531 4.470 -0.003 0.000 0.284 380 S C 0.564 175.200 174.600 0.059 0.000 1.327 380 S CA -0.059 58.181 58.200 0.066 0.000 1.055 380 S CB 1.316 64.565 63.200 0.081 0.000 0.868 380 S HN 0.053 nan 8.310 nan 0.000 0.506 381 K N 1.040 121.472 120.400 0.054 0.000 2.185 381 K HA 0.460 4.778 4.320 -0.003 0.000 0.271 381 K C 1.243 177.871 176.600 0.047 0.000 1.013 381 K CA 0.264 56.578 56.287 0.046 0.000 0.943 381 K CB 0.774 33.298 32.500 0.040 0.000 0.998 381 K HN 0.883 nan 8.250 nan 0.000 0.468 382 G N 1.121 109.945 108.800 0.039 0.000 2.213 382 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.236 382 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.236 382 G C -0.129 174.792 174.900 0.036 0.000 0.991 382 G CA -0.511 44.611 45.100 0.036 0.000 0.629 382 G HN 0.399 nan 8.290 nan 0.000 0.517 383 L N 2.235 123.483 121.223 0.043 0.000 2.559 383 L HA 0.325 4.663 4.340 -0.003 0.000 0.282 383 L C 2.181 179.069 176.870 0.030 0.000 1.232 383 L CA 1.353 56.219 54.840 0.043 0.000 0.885 383 L CB 1.093 43.184 42.059 0.054 0.000 1.131 383 L HN 0.610 nan 8.230 nan 0.000 0.498 384 S N 2.630 118.344 115.700 0.023 0.000 2.371 384 S HA -0.039 4.429 4.470 -0.003 0.000 0.224 384 S C 0.866 175.473 174.600 0.011 0.000 1.029 384 S CA 0.700 58.907 58.200 0.013 0.000 0.978 384 S CB -0.084 63.119 63.200 0.004 0.000 0.833 384 S HN 0.709 nan 8.310 nan 0.000 0.466 385 N N 1.251 119.959 118.700 0.015 0.000 2.648 385 N HA 0.394 5.132 4.740 -0.003 0.000 0.261 385 N C -2.795 172.728 175.510 0.020 0.000 1.138 385 N CA -1.735 51.321 53.050 0.010 0.000 0.804 385 N CB 1.877 40.363 38.487 -0.003 0.000 1.237 385 N HN -0.028 nan 8.380 nan 0.000 0.532 386 P HA -0.009 nan 4.420 nan 0.000 0.217 386 P C 1.108 178.423 177.300 0.025 0.000 1.150 386 P CA 0.980 64.100 63.100 0.034 0.000 0.832 386 P CB 0.427 32.146 31.700 0.032 0.000 0.787 387 A N 0.168 122.994 122.820 0.010 0.000 1.883 387 A HA -0.265 4.053 4.320 -0.003 0.000 0.217 387 A C 2.176 179.747 177.584 -0.021 0.000 1.186 387 A CA 1.793 53.829 52.037 -0.002 0.000 0.624 387 A CB -1.278 17.718 19.000 -0.007 0.000 0.822 387 A HN 0.161 nan 8.150 nan 0.000 0.444 388 E N -0.458 119.725 120.200 -0.029 0.000 2.038 388 E HA -0.160 4.188 4.350 -0.003 0.000 0.195 388 E C 2.041 178.595 176.600 -0.076 0.000 1.000 388 E CA 1.533 57.896 56.400 -0.062 0.000 0.803 388 E CB -0.371 29.297 29.700 -0.053 0.000 0.750 388 E HN 0.385 nan 8.360 nan 0.000 0.448 389 V N 1.420 121.328 119.914 -0.010 0.000 2.380 389 V HA -0.288 3.830 4.120 -0.003 0.000 0.251 389 V C 2.368 178.460 176.094 -0.003 0.000 1.063 389 V CA 2.149 64.473 62.300 0.039 0.000 1.055 389 V CB -0.572 31.333 31.823 0.137 0.000 0.657 389 V HN 0.267 nan 8.190 nan 0.000 0.455 390 E N 1.127 121.329 120.200 0.004 0.000 2.023 390 E HA -0.220 4.128 4.350 -0.003 0.000 0.196 390 E C 2.166 178.746 176.600 -0.033 0.000 1.003 390 E CA 2.020 58.427 56.400 0.011 0.000 0.809 390 E CB -0.684 29.029 29.700 0.023 0.000 0.755 390 E HN 0.463 nan 8.360 nan 0.000 0.449 391 A N 0.724 123.505 122.820 -0.064 0.000 1.892 391 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 391 A C 2.454 179.938 177.584 -0.168 0.000 1.188 391 A CA 1.824 53.807 52.037 -0.090 0.000 0.631 391 A CB -0.982 17.959 19.000 -0.098 0.000 0.822 391 A HN 0.375 nan 8.150 nan 0.000 0.447 392 L N -1.115 119.931 121.223 -0.294 0.000 2.012 392 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 392 L C 2.852 179.455 176.870 -0.446 0.000 1.073 392 L CA 1.879 56.414 54.840 -0.509 0.000 0.748 392 L CB -0.566 40.876 42.059 -1.028 0.000 0.891 392 L HN 0.481 nan 8.230 nan 0.000 0.431 393 R N 0.546 120.849 120.500 -0.329 0.000 2.091 393 R HA -0.190 4.148 4.340 -0.003 0.000 0.238 393 R C 2.027 178.119 176.300 -0.346 0.000 1.136 393 R CA 1.656 57.613 56.100 -0.238 0.000 0.959 393 R CB -0.167 30.060 30.300 -0.121 0.000 0.856 393 R HN 0.441 nan 8.270 nan 0.000 0.437 394 E N 0.205 120.335 120.200 -0.116 0.000 2.265 394 E HA -0.173 4.175 4.350 -0.003 0.000 0.196 394 E C 1.894 178.541 176.600 0.078 0.000 0.996 394 E CA 0.983 57.453 56.400 0.116 0.000 0.832 394 E CB 0.109 29.898 29.700 0.149 0.000 0.756 394 E HN 0.411 nan 8.360 nan 0.000 0.491 395 K N 0.325 120.704 120.400 -0.035 0.000 2.062 395 K HA -0.059 4.259 4.320 -0.003 0.000 0.205 395 K C 2.181 178.791 176.600 0.017 0.000 1.051 395 K CA 0.789 57.069 56.287 -0.011 0.000 0.941 395 K CB 0.037 32.505 32.500 -0.052 0.000 0.719 395 K HN -0.040 nan 8.250 nan 0.000 0.440 396 V N 0.908 120.805 119.914 -0.028 0.000 2.407 396 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 396 V C 1.948 178.123 176.094 0.135 0.000 1.055 396 V CA 1.596 63.912 62.300 0.028 0.000 1.049 396 V CB -0.629 31.199 31.823 0.009 0.000 0.662 396 V HN 0.204 nan 8.190 nan 0.000 0.455 397 Y N 0.806 121.194 120.300 0.146 0.000 2.145 397 Y HA -0.175 4.371 4.550 -0.007 0.000 0.286 397 Y C 2.550 178.475 175.900 0.042 0.000 1.145 397 Y CA 0.984 59.210 58.100 0.210 0.000 1.148 397 Y CB -1.332 37.255 38.460 0.211 0.000 0.981 397 Y HN 0.202 nan 8.280 nan 0.000 0.507 398 A N -0.685 122.242 122.820 0.178 0.000 1.858 398 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 398 A C 2.512 180.108 177.584 0.019 0.000 1.190 398 A CA 2.113 54.176 52.037 0.043 0.000 0.617 398 A CB -1.131 17.896 19.000 0.044 0.000 0.827 398 A HN 0.387 nan 8.150 nan 0.000 0.443 399 S N -0.599 115.135 115.700 0.056 0.000 2.383 399 S HA -0.146 4.322 4.470 -0.003 0.000 0.229 399 S C 1.868 176.525 174.600 0.095 0.000 1.030 399 S CA 1.525 59.762 58.200 0.062 0.000 1.002 399 S CB -0.403 62.830 63.200 0.055 0.000 0.829 399 S HN 0.501 nan 8.310 nan 0.000 0.467 400 L N 1.840 123.138 121.223 0.125 0.000 2.044 400 L HA 0.053 4.391 4.340 -0.003 0.000 0.205 400 L C 2.251 179.200 176.870 0.131 0.000 1.075 400 L CA 1.868 56.828 54.840 0.201 0.000 0.747 400 L CB -0.717 41.554 42.059 0.353 0.000 0.903 400 L HN 0.265 nan 8.230 nan 0.000 0.435 401 E N -0.395 119.663 120.200 -0.237 0.000 2.097 401 E HA -0.284 4.064 4.350 -0.003 0.000 0.196 401 E C 2.011 178.523 176.600 -0.146 0.000 1.000 401 E CA 1.336 57.376 56.400 -0.600 0.000 0.804 401 E CB -0.182 28.933 29.700 -0.974 0.000 0.740 401 E HN 0.647 nan 8.360 nan 0.000 0.454 402 A N 0.635 123.427 122.820 -0.047 0.000 1.834 402 A HA -0.244 4.074 4.320 -0.003 0.000 0.216 402 A C 2.093 179.755 177.584 0.129 0.000 1.203 402 A CA 1.692 53.750 52.037 0.034 0.000 0.621 402 A CB -1.393 17.629 19.000 0.038 0.000 0.841 402 A HN 0.605 nan 8.150 nan 0.000 0.446 403 Y N 0.323 120.652 120.300 0.047 0.000 2.132 403 Y HA -0.375 4.172 4.550 -0.006 0.000 0.280 403 Y C 2.531 178.535 175.900 0.174 0.000 1.193 403 Y CA 1.733 59.886 58.100 0.088 0.000 1.157 403 Y CB -0.781 37.734 38.460 0.092 0.000 0.966 403 Y HN 0.398 nan 8.280 nan 0.000 0.511 404 C N 0.362 119.879 119.300 0.362 0.000 2.453 404 C HA -0.126 4.332 4.460 -0.003 0.000 0.277 404 C C 2.605 177.719 174.990 0.206 0.000 1.262 404 C CA 1.309 60.542 59.018 0.359 0.000 1.718 404 C CB -0.950 27.017 27.740 0.378 0.000 2.031 404 C HN 0.512 nan 8.230 nan 0.000 0.480 405 K N -0.613 119.862 120.400 0.125 0.000 2.211 405 K HA -0.187 4.130 4.320 -0.003 0.000 0.204 405 K C 1.659 178.282 176.600 0.038 0.000 1.047 405 K CA 1.547 57.877 56.287 0.071 0.000 0.935 405 K CB -0.195 32.326 32.500 0.035 0.000 0.728 405 K HN 0.715 nan 8.250 nan 0.000 0.452 406 H N 0.507 119.537 119.070 -0.067 0.000 2.283 406 H HA -0.025 4.529 4.556 -0.004 0.000 0.323 406 H C 1.977 177.162 175.328 -0.238 0.000 1.088 406 H CA 1.567 57.533 56.048 -0.136 0.000 1.511 406 H CB 0.044 29.712 29.762 -0.156 0.000 1.473 406 H HN -0.191 nan 8.280 nan 0.000 0.564 407 K N -0.197 120.098 120.400 -0.175 0.000 2.304 407 K HA -0.177 4.141 4.320 -0.003 0.000 0.204 407 K C -0.595 175.547 176.600 -0.763 0.000 1.044 407 K CA 1.518 57.471 56.287 -0.557 0.000 0.932 407 K CB -0.230 31.621 32.500 -1.081 0.000 0.735 407 K HN 0.496 nan 8.250 nan 0.000 0.468 408 Y N -0.606 119.630 120.300 -0.107 0.000 2.535 408 Y HA 0.267 4.815 4.550 -0.004 0.000 0.351 408 Y C -2.045 173.828 175.900 -0.046 0.000 1.050 408 Y CA -2.199 55.870 58.100 -0.051 0.000 1.168 408 Y CB 1.552 40.015 38.460 0.005 0.000 1.116 408 Y HN 0.022 nan 8.280 nan 0.000 0.654 409 P HA -0.134 nan 4.420 nan 0.000 0.220 409 P C 0.339 177.655 177.300 0.026 0.000 1.152 409 P CA 1.338 64.435 63.100 -0.006 0.000 0.812 409 P CB 0.471 32.124 31.700 -0.079 0.000 0.792 410 E N -0.207 120.016 120.200 0.039 0.000 2.512 410 E HA -0.036 4.312 4.350 -0.003 0.000 0.195 410 E C 0.711 177.343 176.600 0.054 0.000 1.083 410 E CA 0.449 56.872 56.400 0.039 0.000 0.873 410 E CB -0.711 29.010 29.700 0.035 0.000 0.897 410 E HN 0.406 nan 8.360 nan 0.000 0.514 411 Q N 0.320 120.167 119.800 0.079 0.000 2.907 411 Q HA 0.198 4.536 4.340 -0.003 0.000 0.262 411 Q C -2.020 174.020 176.000 0.068 0.000 0.997 411 Q CA -1.747 54.094 55.803 0.063 0.000 0.797 411 Q CB 1.289 30.059 28.738 0.054 0.000 1.228 411 Q HN 0.053 nan 8.270 nan 0.000 0.466 412 P HA -0.181 nan 4.420 nan 0.000 0.215 412 P C 1.047 178.391 177.300 0.072 0.000 1.157 412 P CA 1.308 64.441 63.100 0.055 0.000 0.874 412 P CB 0.269 31.991 31.700 0.037 0.000 0.790 413 G N -1.246 107.588 108.800 0.058 0.000 3.233 413 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.227 413 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.227 413 G C 1.388 176.329 174.900 0.067 0.000 1.175 413 G CA -0.263 44.876 45.100 0.065 0.000 0.781 413 G HN 0.128 nan 8.290 nan 0.000 0.542 414 R N -0.319 120.225 120.500 0.073 0.000 2.096 414 R HA -0.190 4.148 4.340 -0.003 0.000 0.240 414 R C 2.039 178.402 176.300 0.106 0.000 1.139 414 R CA 1.626 57.755 56.100 0.047 0.000 0.952 414 R CB -0.410 29.897 30.300 0.012 0.000 0.854 414 R HN 0.338 nan 8.270 nan 0.000 0.436 415 F N 1.005 120.977 119.950 0.037 0.000 2.091 415 F HA -0.246 4.282 4.527 0.001 0.000 0.299 415 F C 2.097 177.913 175.800 0.026 0.000 1.103 415 F CA 1.809 59.841 58.000 0.053 0.000 1.228 415 F CB -0.754 38.285 39.000 0.065 0.000 0.984 415 F HN 0.135 nan 8.300 nan 0.000 0.477 416 A N -0.178 122.597 122.820 -0.074 0.000 1.969 416 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 416 A C 2.278 179.765 177.584 -0.161 0.000 1.169 416 A CA 1.708 53.628 52.037 -0.195 0.000 0.635 416 A CB -0.829 18.143 19.000 -0.046 0.000 0.810 416 A HN 0.515 nan 8.150 nan 0.000 0.445 417 K N -0.944 119.403 120.400 -0.089 0.000 2.211 417 K HA -0.058 4.260 4.320 -0.003 0.000 0.203 417 K C 1.715 178.258 176.600 -0.095 0.000 1.050 417 K CA 0.971 57.212 56.287 -0.077 0.000 0.945 417 K CB -0.199 32.271 32.500 -0.051 0.000 0.732 417 K HN 0.286 nan 8.250 nan 0.000 0.451 418 L N 1.255 122.411 121.223 -0.111 0.000 2.044 418 L HA -0.049 4.288 4.340 -0.003 0.000 0.205 418 L C 1.913 178.703 176.870 -0.133 0.000 1.075 418 L CA 1.487 56.268 54.840 -0.098 0.000 0.747 418 L CB -0.365 41.659 42.059 -0.058 0.000 0.903 418 L HN 0.218 nan 8.230 nan 0.000 0.435 419 L N -1.505 119.582 121.223 -0.226 0.000 2.201 419 L HA -0.213 4.125 4.340 -0.003 0.000 0.212 419 L C 2.397 179.186 176.870 -0.135 0.000 1.105 419 L CA 0.635 55.352 54.840 -0.206 0.000 0.775 419 L CB -0.483 41.371 42.059 -0.342 0.000 0.913 419 L HN 0.269 nan 8.230 nan 0.000 0.440 420 L N -0.263 120.884 121.223 -0.127 0.000 2.263 420 L HA -0.211 4.127 4.340 -0.003 0.000 0.216 420 L C 2.771 179.594 176.870 -0.079 0.000 1.111 420 L CA 0.743 55.528 54.840 -0.092 0.000 0.773 420 L CB -0.257 41.754 42.059 -0.080 0.000 0.906 420 L HN 0.301 nan 8.230 nan 0.000 0.439 421 R N -0.306 120.144 120.500 -0.083 0.000 2.092 421 R HA -0.085 4.253 4.340 -0.003 0.000 0.231 421 R C 2.114 178.367 176.300 -0.079 0.000 1.119 421 R CA 0.905 56.957 56.100 -0.080 0.000 0.970 421 R CB -0.801 29.450 30.300 -0.083 0.000 0.864 421 R HN 0.384 nan 8.270 nan 0.000 0.440 422 L N 0.715 121.896 121.223 -0.071 0.000 2.011 422 L HA -0.242 4.096 4.340 -0.003 0.000 0.225 422 L C -0.447 176.388 176.870 -0.058 0.000 1.084 422 L CA 2.075 56.879 54.840 -0.059 0.000 0.791 422 L CB -2.025 40.013 42.059 -0.036 0.000 0.898 422 L HN 0.138 nan 8.230 nan 0.000 0.440 423 P HA -0.183 nan 4.420 nan 0.000 0.215 423 P C 1.466 178.733 177.300 -0.055 0.000 1.153 423 P CA 1.939 65.010 63.100 -0.047 0.000 0.853 423 P CB -0.036 31.638 31.700 -0.042 0.000 0.788 424 A N -0.878 121.904 122.820 -0.063 0.000 1.969 424 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 424 A C 2.076 179.608 177.584 -0.086 0.000 1.169 424 A CA 1.180 53.176 52.037 -0.069 0.000 0.635 424 A CB -1.575 17.383 19.000 -0.070 0.000 0.810 424 A HN 0.160 nan 8.150 nan 0.000 0.445 425 L N -0.398 120.766 121.223 -0.099 0.000 2.201 425 L HA -0.046 4.292 4.340 -0.003 0.000 0.212 425 L C 2.273 179.072 176.870 -0.119 0.000 1.105 425 L CA 2.120 56.884 54.840 -0.126 0.000 0.775 425 L CB -0.560 41.418 42.059 -0.134 0.000 0.913 425 L HN 0.392 nan 8.230 nan 0.000 0.440 426 R N -0.660 119.785 120.500 -0.091 0.000 2.062 426 R HA -0.071 4.267 4.340 -0.003 0.000 0.231 426 R C 2.289 178.545 176.300 -0.074 0.000 1.136 426 R CA 1.936 57.988 56.100 -0.080 0.000 0.948 426 R CB -0.770 29.497 30.300 -0.056 0.000 0.845 426 R HN 0.417 nan 8.270 nan 0.000 0.430 427 S N 0.555 116.218 115.700 -0.062 0.000 2.353 427 S HA -0.140 4.328 4.470 -0.003 0.000 0.222 427 S C 1.954 176.516 174.600 -0.063 0.000 1.035 427 S CA 1.664 59.833 58.200 -0.051 0.000 1.025 427 S CB -0.415 62.759 63.200 -0.042 0.000 0.902 427 S HN 0.315 nan 8.310 nan 0.000 0.440 428 I N 1.592 122.112 120.570 -0.083 0.000 2.194 428 I HA -0.199 3.969 4.170 -0.003 0.000 0.246 428 I C 2.699 178.749 176.117 -0.112 0.000 1.093 428 I CA 1.237 62.478 61.300 -0.099 0.000 1.355 428 I CB -1.138 36.789 38.000 -0.123 0.000 1.046 428 I HN 0.386 nan 8.210 nan 0.000 0.413 429 G N 1.416 110.138 108.800 -0.130 0.000 2.480 429 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.216 429 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.216 429 G C 1.690 176.519 174.900 -0.118 0.000 1.200 429 G CA 0.599 45.600 45.100 -0.166 0.000 0.782 429 G HN 0.270 nan 8.290 nan 0.000 0.554 430 L N -0.012 121.167 121.223 -0.072 0.000 2.013 430 L HA -0.143 4.194 4.340 -0.003 0.000 0.212 430 L C 2.962 179.844 176.870 0.020 0.000 1.073 430 L CA 1.619 56.449 54.840 -0.018 0.000 0.753 430 L CB -0.352 41.701 42.059 -0.010 0.000 0.890 430 L HN 0.185 nan 8.230 nan 0.000 0.432 431 K N -0.852 119.546 120.400 -0.003 0.000 2.148 431 K HA -0.136 4.182 4.320 -0.003 0.000 0.204 431 K C 2.185 178.791 176.600 0.010 0.000 1.050 431 K CA 1.378 57.680 56.287 0.025 0.000 0.942 431 K CB -0.178 32.306 32.500 -0.028 0.000 0.724 431 K HN 0.393 nan 8.250 nan 0.000 0.446 432 C N 0.764 120.030 119.300 -0.056 0.000 2.435 432 C HA -0.034 4.424 4.460 -0.003 0.000 0.279 432 C C 2.451 177.484 174.990 0.071 0.000 1.321 432 C CA 0.418 59.410 59.018 -0.044 0.000 1.752 432 C CB -0.682 27.013 27.740 -0.076 0.000 1.959 432 C HN 0.446 nan 8.230 nan 0.000 0.500 433 L N 0.350 121.617 121.223 0.074 0.000 2.093 433 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 433 L C 2.642 179.733 176.870 0.368 0.000 1.085 433 L CA 1.471 56.413 54.840 0.170 0.000 0.755 433 L CB -0.624 41.569 42.059 0.224 0.000 0.904 433 L HN 0.447 nan 8.230 nan 0.000 0.435 434 E N -0.685 119.716 120.200 0.336 0.000 2.023 434 E HA -0.264 4.084 4.350 -0.003 0.000 0.196 434 E C 2.114 178.931 176.600 0.361 0.000 1.003 434 E CA 1.630 58.240 56.400 0.350 0.000 0.809 434 E CB -0.099 29.745 29.700 0.239 0.000 0.755 434 E HN 0.491 nan 8.360 nan 0.000 0.449 435 H N -0.030 119.126 119.070 0.142 0.000 2.352 435 H HA -0.133 4.421 4.556 -0.003 0.000 0.299 435 H C 1.892 177.402 175.328 0.305 0.000 1.097 435 H CA 0.996 57.122 56.048 0.129 0.000 1.311 435 H CB -0.263 29.636 29.762 0.228 0.000 1.377 435 H HN 0.047 nan 8.280 nan 0.000 0.504 436 L N -0.574 120.907 121.223 0.431 0.000 2.012 436 L HA -0.159 4.179 4.340 -0.003 0.000 0.210 436 L C 1.907 178.898 176.870 0.201 0.000 1.073 436 L CA 1.515 56.536 54.840 0.301 0.000 0.748 436 L CB -0.906 41.203 42.059 0.083 0.000 0.891 436 L HN 0.175 nan 8.230 nan 0.000 0.431 437 F N -2.166 117.935 119.950 0.251 0.000 2.216 437 F HA -0.227 4.298 4.527 -0.004 0.000 0.300 437 F C 2.318 178.206 175.800 0.147 0.000 1.085 437 F CA 1.179 59.287 58.000 0.180 0.000 1.326 437 F CB -0.723 38.366 39.000 0.150 0.000 1.027 437 F HN 0.019 nan 8.300 nan 0.000 0.497 438 F N -0.517 119.521 119.950 0.147 0.000 2.084 438 F HA -0.196 4.329 4.527 -0.004 0.000 0.296 438 F C 2.112 177.871 175.800 -0.068 0.000 1.111 438 F CA 1.493 59.459 58.000 -0.056 0.000 1.224 438 F CB -0.717 38.109 39.000 -0.289 0.000 0.991 438 F HN -0.147 nan 8.300 nan 0.000 0.471 439 F N 0.597 120.696 119.950 0.248 0.000 2.333 439 F HA -0.142 4.383 4.527 -0.004 0.000 0.300 439 F C 2.378 178.209 175.800 0.051 0.000 1.083 439 F CA 1.370 59.448 58.000 0.131 0.000 1.395 439 F CB -0.825 38.255 39.000 0.134 0.000 1.056 439 F HN -0.062 nan 8.300 nan 0.000 0.529 440 K N 0.116 120.646 120.400 0.217 0.000 2.031 440 K HA -0.096 4.222 4.320 -0.003 0.000 0.205 440 K C 2.024 178.666 176.600 0.069 0.000 1.049 440 K CA 0.792 57.157 56.287 0.130 0.000 0.939 440 K CB -0.065 32.507 32.500 0.120 0.000 0.717 440 K HN 0.127 nan 8.250 nan 0.000 0.438 441 L N 1.374 122.608 121.223 0.019 0.000 2.093 441 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 441 L C 2.154 178.969 176.870 -0.092 0.000 1.085 441 L CA 1.501 56.307 54.840 -0.056 0.000 0.755 441 L CB -0.719 41.256 42.059 -0.139 0.000 0.904 441 L HN 0.285 nan 8.230 nan 0.000 0.435 442 I N -0.640 119.852 120.570 -0.130 0.000 3.241 442 I HA -0.008 4.160 4.170 -0.003 0.000 0.280 442 I C 1.520 177.635 176.117 -0.003 0.000 1.320 442 I CA 0.447 61.690 61.300 -0.096 0.000 1.413 442 I CB -0.936 37.009 38.000 -0.091 0.000 1.060 442 I HN 0.392 nan 8.210 nan 0.000 0.500 443 G N 1.368 110.182 108.800 0.023 0.000 2.598 443 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.244 443 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.244 443 G C -0.084 174.855 174.900 0.065 0.000 1.302 443 G CA -0.116 45.006 45.100 0.037 0.000 0.903 443 G HN 0.393 nan 8.290 nan 0.000 0.575 444 D N -1.759 118.672 120.400 0.051 0.000 7.980 444 D HA 0.063 4.701 4.640 -0.003 0.000 0.340 444 D C 1.195 177.528 176.300 0.056 0.000 2.772 444 D CA 3.818 57.851 54.000 0.056 0.000 1.761 444 D CB -0.887 39.960 40.800 0.078 0.000 1.180 444 D HN 2.524 nan 8.370 nan 0.000 1.248 445 T N -2.724 111.847 114.554 0.028 0.000 2.980 445 T HA -0.142 4.206 4.350 -0.003 0.000 0.455 445 T C -2.119 172.574 174.700 -0.011 0.000 0.775 445 T CA 0.194 62.280 62.100 -0.022 0.000 2.318 445 T CB -1.260 67.549 68.868 -0.098 0.000 1.636 445 T HN 0.442 nan 8.240 nan 0.000 0.543 446 P HA 0.276 nan 4.420 nan 0.000 0.265 446 P C 0.542 177.839 177.300 -0.006 0.000 1.187 446 P CA -0.237 62.865 63.100 0.003 0.000 0.766 446 P CB 0.447 32.148 31.700 0.003 0.000 0.820 447 I N -0.838 119.734 120.570 0.004 0.000 2.420 447 I HA 0.397 4.565 4.170 -0.003 0.000 0.282 447 I C -0.076 176.045 176.117 0.007 0.000 1.019 447 I CA -0.920 60.378 61.300 -0.003 0.000 1.130 447 I CB 1.279 39.277 38.000 -0.004 0.000 1.262 447 I HN 0.070 nan 8.210 nan 0.000 0.454 448 D N 4.869 125.279 120.400 0.015 0.000 2.341 448 D HA 0.001 4.639 4.640 -0.003 0.000 0.233 448 D C 0.744 177.076 176.300 0.052 0.000 1.270 448 D CA 0.679 54.705 54.000 0.042 0.000 0.883 448 D CB 0.935 41.777 40.800 0.070 0.000 1.207 448 D HN 0.633 nan 8.370 nan 0.000 0.471 449 T N 0.173 114.775 114.554 0.081 0.000 2.625 449 T HA -0.014 4.334 4.350 -0.003 0.000 0.357 449 T C 1.346 176.134 174.700 0.146 0.000 1.053 449 T CA -0.087 62.062 62.100 0.082 0.000 1.037 449 T CB 0.106 69.021 68.868 0.078 0.000 1.123 449 T HN 0.608 nan 8.240 nan 0.000 0.520 450 F N -1.160 118.718 119.950 -0.120 0.000 2.575 450 F HA -0.354 4.171 4.527 -0.004 0.000 0.673 450 F C 1.582 177.190 175.800 -0.319 0.000 0.487 450 F CA 1.227 59.079 58.000 -0.247 0.000 0.705 450 F CB -0.935 37.858 39.000 -0.344 0.000 1.604 450 F HN 0.414 nan 8.300 nan 0.000 0.262 451 L N 0.747 121.898 121.223 -0.119 0.000 2.141 451 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 451 L C 2.086 178.830 176.870 -0.209 0.000 1.094 451 L CA 2.490 57.140 54.840 -0.316 0.000 0.763 451 L CB -0.631 41.309 42.059 -0.198 0.000 0.908 451 L HN 0.504 nan 8.230 nan 0.000 0.437 452 M N -0.385 119.166 119.600 -0.081 0.000 2.254 452 M HA -0.134 4.344 4.480 -0.003 0.000 0.265 452 M C 2.097 178.378 176.300 -0.031 0.000 1.066 452 M CA 1.589 56.865 55.300 -0.041 0.000 1.123 452 M CB -0.422 32.178 32.600 -0.001 0.000 1.388 452 M HN 0.430 nan 8.290 nan 0.000 0.425 453 E N -1.011 119.175 120.200 -0.024 0.000 2.427 453 E HA -0.096 4.252 4.350 -0.003 0.000 0.196 453 E C 1.166 177.745 176.600 -0.034 0.000 1.028 453 E CA 0.578 56.974 56.400 -0.008 0.000 0.864 453 E CB 0.175 29.875 29.700 0.002 0.000 0.813 453 E HN 0.418 nan 8.360 nan 0.000 0.514 454 M N -0.172 119.336 119.600 -0.155 0.000 2.492 454 M HA 0.087 4.565 4.480 -0.003 0.000 0.255 454 M C 0.557 176.850 176.300 -0.011 0.000 1.139 454 M CA 0.261 55.415 55.300 -0.243 0.000 1.096 454 M CB 0.272 32.296 32.600 -0.961 0.000 1.360 454 M HN 0.059 nan 8.290 nan 0.000 0.480 455 L N 1.939 123.143 121.223 -0.032 0.000 2.978 455 L HA 0.129 4.467 4.340 -0.003 0.000 0.239 455 L C 0.347 177.362 176.870 0.242 0.000 1.293 455 L CA 0.368 55.206 54.840 -0.004 0.000 1.085 455 L CB -0.630 41.285 42.059 -0.241 0.000 1.432 455 L HN 0.194 nan 8.230 nan 0.000 0.512 456 E N -0.618 119.731 120.200 0.249 0.000 2.542 456 E HA 0.600 4.948 4.350 -0.003 0.000 0.224 456 E C 0.382 177.121 176.600 0.232 0.000 1.110 456 E CA -0.220 56.321 56.400 0.234 0.000 1.350 456 E CB -0.002 29.774 29.700 0.127 0.000 1.302 456 E HN 0.131 nan 8.360 nan 0.000 0.435 457 A N 1.764 124.786 122.820 0.336 0.000 1.442 457 A HA -0.089 4.229 4.320 -0.003 0.000 0.185 457 A C -1.635 176.030 177.584 0.135 0.000 1.221 457 A CA 0.094 52.224 52.037 0.155 0.000 0.594 457 A CB -1.316 17.692 19.000 0.014 0.000 1.144 457 A HN 0.474 nan 8.150 nan 0.000 0.160 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.174 63.100 0.124 0.000 0.800 458 P CB 0.000 31.791 31.700 0.152 0.000 0.726