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 1s31_1_A DATA FIRST_RESID 289 DATA SEQUENCE APSPTAPEQP VDVEVQDLEE FALRPAPQGI TIKCRITRDK KGMDRGMFPT DATA SEQUENCE YFLHLDREDG KKVFLLAGRK RKKSKTSNYL ISVDPTDLSR GGDSYIGKLR DATA SEQUENCE SNLMGTKFTV YDNGVNPQKA SSSTLESGTL RQELAAVCYE TNVLGFKGPR DATA SEQUENCE KMSVIVPGMN MVHERVSIRP RNEHETLLAR WQNKNTESII ELQNKTPVWN DATA SEQUENCE DDTQSYVLNF HGRVTQASVK NFQIIHGNDP DYIVMQFGRV AEDVFTMDYN DATA SEQUENCE YPLCALQAFA IALSSFDSKL ACE 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 289 A HA 0.000 nan 4.320 nan 0.000 0.244 289 A C 0.000 177.583 177.584 -0.002 0.000 1.274 289 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 289 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 290 P HA 0.524 nan 4.420 nan 0.000 0.271 290 P C 0.095 177.394 177.300 -0.002 0.000 1.233 290 P CA -0.111 62.988 63.100 -0.002 0.000 0.789 290 P CB 0.487 32.185 31.700 -0.002 0.000 0.951 291 S N 1.049 116.748 115.700 -0.002 0.000 2.585 291 S HA 0.497 4.967 4.470 -0.000 0.000 0.277 291 S C -2.066 172.533 174.600 -0.002 0.000 1.241 291 S CA -0.891 57.307 58.200 -0.002 0.000 1.041 291 S CB -0.045 63.154 63.200 -0.003 0.000 0.987 291 S HN 0.425 nan 8.310 nan 0.000 0.512 292 P HA 0.293 nan 4.420 nan 0.000 0.272 292 P C -0.712 176.586 177.300 -0.002 0.000 1.230 292 P CA -0.347 62.752 63.100 -0.002 0.000 0.788 292 P CB 0.178 31.877 31.700 -0.002 0.000 0.949 293 T N 0.893 115.445 114.554 -0.002 0.000 2.767 293 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 293 T C -0.121 174.577 174.700 -0.002 0.000 0.973 293 T CA -0.272 61.826 62.100 -0.003 0.000 0.996 293 T CB 0.939 69.806 68.868 -0.003 0.000 0.927 293 T HN 0.523 nan 8.240 nan 0.000 0.456 294 A N 4.701 127.520 122.820 -0.003 0.000 2.306 294 A HA 0.833 5.153 4.320 -0.000 0.000 0.330 294 A C -2.121 175.462 177.584 -0.003 0.000 1.146 294 A CA -1.559 50.476 52.037 -0.002 0.000 0.827 294 A CB -0.029 18.970 19.000 -0.002 0.000 1.178 294 A HN 0.629 nan 8.150 nan 0.000 0.490 295 P HA 0.206 nan 4.420 nan 0.000 0.275 295 P C -0.478 176.820 177.300 -0.003 0.000 1.227 295 P CA -0.310 62.788 63.100 -0.003 0.000 0.781 295 P CB 0.584 32.283 31.700 -0.002 0.000 0.906 296 E N 1.990 122.187 120.200 -0.005 0.000 2.366 296 E HA 0.003 4.353 4.350 -0.000 0.000 0.266 296 E C -0.399 176.199 176.600 -0.004 0.000 1.015 296 E CA -0.264 56.133 56.400 -0.005 0.000 0.906 296 E CB 0.375 30.071 29.700 -0.007 0.000 0.979 296 E HN 0.249 nan 8.360 nan 0.000 0.443 297 Q N 4.325 124.124 119.800 -0.002 0.000 2.278 297 Q HA 0.343 4.683 4.340 -0.000 0.000 0.257 297 Q C -2.181 173.819 176.000 -0.001 0.000 0.928 297 Q CA -2.125 53.678 55.803 -0.001 0.000 0.932 297 Q CB 1.160 29.898 28.738 0.000 0.000 1.221 297 Q HN 0.470 nan 8.270 nan 0.000 0.434 298 P HA 0.143 nan 4.420 nan 0.000 0.271 298 P C -0.869 176.432 177.300 0.003 0.000 1.216 298 P CA -0.302 62.798 63.100 -0.001 0.000 0.771 298 P CB 0.737 32.437 31.700 -0.001 0.000 0.864 299 V N 2.557 122.474 119.914 0.005 0.000 2.628 299 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 299 V C -0.801 175.301 176.094 0.013 0.000 1.045 299 V CA -0.825 61.481 62.300 0.009 0.000 0.905 299 V CB 1.861 33.692 31.823 0.012 0.000 0.997 299 V HN 0.419 nan 8.190 nan 0.000 0.436 300 D N 4.606 125.014 120.400 0.014 0.000 2.339 300 D HA 0.245 4.885 4.640 -0.000 0.000 0.256 300 D C 0.183 176.500 176.300 0.028 0.000 1.214 300 D CA 0.245 54.255 54.000 0.015 0.000 0.877 300 D CB 1.558 42.363 40.800 0.008 0.000 1.111 300 D HN 0.617 nan 8.370 nan 0.000 0.478 301 V N 0.723 120.666 119.914 0.048 0.000 2.811 301 V HA 0.268 4.388 4.120 -0.000 0.000 0.302 301 V C 0.419 176.551 176.094 0.062 0.000 1.063 301 V CA -0.445 61.910 62.300 0.091 0.000 1.088 301 V CB 1.044 32.977 31.823 0.184 0.000 0.982 301 V HN 0.341 nan 8.190 nan 0.000 0.485 302 E N 2.414 122.659 120.200 0.076 0.000 2.222 302 E HA 0.725 5.074 4.350 -0.000 0.000 0.267 302 E C -1.313 175.301 176.600 0.024 0.000 0.963 302 E CA -0.712 55.702 56.400 0.023 0.000 0.837 302 E CB 2.107 31.823 29.700 0.026 0.000 1.183 302 E HN 0.735 nan 8.360 nan 0.000 0.403 303 V N 4.181 124.051 119.914 -0.073 0.000 2.483 303 V HA 0.224 4.344 4.120 -0.000 0.000 0.297 303 V C 0.068 176.150 176.094 -0.021 0.000 1.027 303 V CA -0.667 61.562 62.300 -0.119 0.000 0.855 303 V CB 1.091 32.689 31.823 -0.376 0.000 0.995 303 V HN 0.656 nan 8.190 nan 0.000 0.424 304 Q N 2.464 122.291 119.800 0.045 0.000 2.496 304 Q HA 0.264 4.604 4.340 -0.000 0.000 0.299 304 Q C 0.311 176.345 176.000 0.057 0.000 1.044 304 Q CA -0.285 55.545 55.803 0.045 0.000 0.700 304 Q CB -0.286 28.485 28.738 0.055 0.000 3.313 304 Q HN 0.730 nan 8.270 nan 0.000 0.449 305 D N 0.658 121.105 120.400 0.079 0.000 2.417 305 D HA 0.079 4.719 4.640 -0.000 0.000 0.250 305 D C 1.044 177.414 176.300 0.117 0.000 1.166 305 D CA 0.102 54.152 54.000 0.084 0.000 0.881 305 D CB 0.565 41.411 40.800 0.076 0.000 1.164 305 D HN 0.226 nan 8.370 nan 0.000 0.467 306 L N 2.923 124.207 121.223 0.102 0.000 2.056 306 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 306 L C 2.222 179.177 176.870 0.142 0.000 1.078 306 L CA 0.924 55.833 54.840 0.116 0.000 0.749 306 L CB -0.378 41.745 42.059 0.107 0.000 0.901 306 L HN 0.624 nan 8.230 nan 0.000 0.433 307 E N 0.559 120.824 120.200 0.109 0.000 2.051 307 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 307 E C 2.025 178.679 176.600 0.089 0.000 0.991 307 E CA 1.325 57.778 56.400 0.089 0.000 0.799 307 E CB 0.134 29.870 29.700 0.061 0.000 0.748 307 E HN 0.404 nan 8.360 nan 0.000 0.449 308 E N -0.285 119.973 120.200 0.097 0.000 2.058 308 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 308 E C 1.732 178.394 176.600 0.102 0.000 0.997 308 E CA 1.458 57.909 56.400 0.086 0.000 0.801 308 E CB -0.245 29.507 29.700 0.087 0.000 0.746 308 E HN 0.274 nan 8.360 nan 0.000 0.450 309 F N 0.843 120.809 119.950 0.026 0.000 2.069 309 F HA -0.245 4.282 4.527 0.000 0.000 0.298 309 F C 2.105 177.922 175.800 0.029 0.000 1.113 309 F CA 1.640 59.660 58.000 0.032 0.000 1.214 309 F CB -0.456 38.558 39.000 0.023 0.000 0.978 309 F HN 0.030 nan 8.300 nan 0.000 0.474 310 A N 0.102 123.025 122.820 0.172 0.000 1.978 310 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 310 A C 2.022 179.568 177.584 -0.064 0.000 1.170 310 A CA 1.817 53.891 52.037 0.061 0.000 0.636 310 A CB -1.129 17.918 19.000 0.078 0.000 0.810 310 A HN 0.508 nan 8.150 nan 0.000 0.448 311 L N -1.363 119.829 121.223 -0.052 0.000 2.592 311 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 311 L C 1.179 177.993 176.870 -0.093 0.000 1.127 311 L CA -0.199 54.602 54.840 -0.064 0.000 0.884 311 L CB -0.134 41.912 42.059 -0.022 0.000 1.065 311 L HN 0.264 nan 8.230 nan 0.000 0.457 312 R N 1.961 122.365 120.500 -0.159 0.000 2.221 312 R HA 0.291 4.631 4.340 -0.000 0.000 0.327 312 R C -2.395 173.832 176.300 -0.122 0.000 1.033 312 R CA -1.712 54.301 56.100 -0.145 0.000 0.887 312 R CB 0.796 30.974 30.300 -0.203 0.000 1.057 312 R HN -0.175 nan 8.270 nan 0.000 0.455 313 P HA -0.052 nan 4.420 nan 0.000 0.264 313 P C -0.907 176.443 177.300 0.082 0.000 1.183 313 P CA 0.164 63.272 63.100 0.013 0.000 0.763 313 P CB 0.789 32.511 31.700 0.036 0.000 0.807 314 A N 6.052 128.969 122.820 0.162 0.000 2.567 314 A HA 0.226 4.546 4.320 -0.000 0.000 0.240 314 A C -1.941 175.753 177.584 0.184 0.000 1.053 314 A CA -0.618 51.492 52.037 0.122 0.000 0.755 314 A CB -1.272 17.777 19.000 0.082 0.000 0.978 314 A HN 0.393 nan 8.150 nan 0.000 0.507 315 P HA 0.044 nan 4.420 nan 0.000 0.272 315 P C -0.192 177.142 177.300 0.057 0.000 1.230 315 P CA -0.427 62.729 63.100 0.094 0.000 0.788 315 P CB 0.396 32.124 31.700 0.047 0.000 0.949 316 Q N 1.541 121.300 119.800 -0.068 0.000 2.269 316 Q HA 0.039 4.379 4.340 -0.000 0.000 0.300 316 Q C 1.173 177.143 176.000 -0.051 0.000 1.070 316 Q CA 1.777 57.490 55.803 -0.151 0.000 0.957 316 Q CB -0.557 28.002 28.738 -0.299 0.000 1.131 316 Q HN 0.879 nan 8.270 nan 0.000 0.377 317 G N 4.216 113.011 108.800 -0.008 0.000 2.225 317 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 317 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 317 G C 0.160 175.075 174.900 0.026 0.000 0.988 317 G CA 0.161 45.267 45.100 0.010 0.000 0.625 317 G HN 0.574 nan 8.290 nan 0.000 0.527 318 I N 2.058 122.646 120.570 0.029 0.000 2.378 318 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 318 I C 0.106 176.213 176.117 -0.017 0.000 0.992 318 I CA -0.239 61.066 61.300 0.007 0.000 1.154 318 I CB 1.420 39.422 38.000 0.003 0.000 1.315 318 I HN -0.034 nan 8.210 nan 0.000 0.448 319 T N 6.642 121.171 114.554 -0.042 0.000 2.767 319 T HA 0.468 4.818 4.350 -0.000 0.000 0.288 319 T C 0.327 174.935 174.700 -0.153 0.000 0.963 319 T CA -0.370 61.673 62.100 -0.095 0.000 1.019 319 T CB 1.124 69.957 68.868 -0.058 0.000 0.923 319 T HN 0.188 nan 8.240 nan 0.000 0.468 320 I N 4.029 124.397 120.570 -0.338 0.000 2.297 320 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 320 I C 0.461 176.446 176.117 -0.221 0.000 1.033 320 I CA -0.539 60.548 61.300 -0.355 0.000 1.253 320 I CB 0.492 38.013 38.000 -0.799 0.000 1.396 320 I HN 0.462 nan 8.210 nan 0.000 0.476 321 K N 5.313 125.675 120.400 -0.064 0.000 2.201 321 K HA 0.586 4.906 4.320 -0.000 0.000 0.278 321 K C -0.791 175.848 176.600 0.065 0.000 1.027 321 K CA -0.229 56.066 56.287 0.013 0.000 0.909 321 K CB 1.344 33.854 32.500 0.017 0.000 1.062 321 K HN 0.584 nan 8.250 nan 0.000 0.465 322 C N 1.510 120.880 119.300 0.118 0.000 3.213 322 C HA 0.611 5.071 4.460 -0.000 0.000 0.319 322 C C -0.986 174.106 174.990 0.169 0.000 1.386 322 C CA -1.285 57.822 59.018 0.148 0.000 1.494 322 C CB 1.746 29.600 27.740 0.189 0.000 1.905 322 C HN 0.911 nan 8.230 nan 0.000 0.456 323 R N 0.465 121.080 120.500 0.192 0.000 2.744 323 R HA 0.836 5.176 4.340 -0.000 0.000 0.279 323 R C -1.782 174.707 176.300 0.315 0.000 0.977 323 R CA -0.551 55.693 56.100 0.239 0.000 0.906 323 R CB 1.309 31.720 30.300 0.184 0.000 1.197 323 R HN 0.627 nan 8.270 nan 0.000 0.463 324 I N 1.717 122.539 120.570 0.421 0.000 2.354 324 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 324 I C -0.406 176.034 176.117 0.538 0.000 0.989 324 I CA -0.652 60.957 61.300 0.515 0.000 1.188 324 I CB 2.302 40.699 38.000 0.661 0.000 1.342 324 I HN 0.597 nan 8.210 nan 0.000 0.457 325 T N 6.008 120.869 114.554 0.512 0.000 2.770 325 T HA 0.311 4.661 4.350 -0.000 0.000 0.283 325 T C -0.076 174.865 174.700 0.401 0.000 0.988 325 T CA -0.587 61.780 62.100 0.445 0.000 0.957 325 T CB 1.141 70.248 68.868 0.398 0.000 0.930 325 T HN 0.477 nan 8.240 nan 0.000 0.443 326 R N 2.846 123.525 120.500 0.299 0.000 2.210 326 R HA 0.179 4.519 4.340 -0.000 0.000 0.338 326 R C -0.743 175.572 176.300 0.025 0.000 1.062 326 R CA -0.471 55.623 56.100 -0.010 0.000 0.902 326 R CB 0.230 30.527 30.300 -0.005 0.000 1.050 326 R HN 0.463 nan 8.270 nan 0.000 0.461 327 D N 3.767 124.169 120.400 0.003 0.000 2.313 327 D HA 0.078 4.718 4.640 -0.000 0.000 0.239 327 D C 0.031 176.326 176.300 -0.007 0.000 1.142 327 D CA -0.159 53.906 54.000 0.108 0.000 0.847 327 D CB 1.272 42.290 40.800 0.364 0.000 1.082 327 D HN 0.480 nan 8.370 nan 0.000 0.480 328 K N 2.595 123.003 120.400 0.013 0.000 2.444 328 K HA 0.002 4.322 4.320 -0.000 0.000 0.193 328 K C 0.474 177.076 176.600 0.004 0.000 1.024 328 K CA -0.315 55.968 56.287 -0.006 0.000 1.077 328 K CB 0.203 32.710 32.500 0.011 0.000 0.833 328 K HN 0.157 nan 8.250 nan 0.000 0.517 329 K N 0.894 121.310 120.400 0.026 0.000 2.504 329 K HA -0.090 4.230 4.320 -0.000 0.000 0.278 329 K C 0.975 177.580 176.600 0.008 0.000 1.025 329 K CA 1.345 57.648 56.287 0.025 0.000 1.093 329 K CB -0.083 32.448 32.500 0.052 0.000 0.873 329 K HN 0.380 nan 8.250 nan 0.000 0.483 330 G N 3.496 112.294 108.800 -0.004 0.000 2.195 330 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 330 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 330 G C 0.909 175.783 174.900 -0.043 0.000 0.984 330 G CA 0.460 45.548 45.100 -0.020 0.000 0.633 330 G HN 0.586 nan 8.290 nan 0.000 0.525 331 M N 1.208 120.785 119.600 -0.038 0.000 2.229 331 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 331 M C 2.385 178.653 176.300 -0.053 0.000 1.063 331 M CA 1.956 57.223 55.300 -0.055 0.000 1.114 331 M CB -0.465 32.115 32.600 -0.033 0.000 1.387 331 M HN 0.491 nan 8.290 nan 0.000 0.420 332 D N 0.649 121.029 120.400 -0.034 0.000 2.265 332 D HA -0.203 4.437 4.640 -0.000 0.000 0.208 332 D C 1.455 177.731 176.300 -0.041 0.000 0.977 332 D CA 1.195 55.177 54.000 -0.030 0.000 0.871 332 D CB -0.430 40.360 40.800 -0.018 0.000 0.925 332 D HN 0.398 nan 8.370 nan 0.000 0.485 333 R N -0.752 119.718 120.500 -0.050 0.000 2.334 333 R HA 0.296 4.636 4.340 -0.000 0.000 0.216 333 R C 1.101 177.350 176.300 -0.087 0.000 0.905 333 R CA 0.474 56.540 56.100 -0.056 0.000 1.064 333 R CB 0.650 30.923 30.300 -0.045 0.000 1.046 333 R HN 0.300 nan 8.270 nan 0.000 0.508 334 G N 1.238 109.967 108.800 -0.119 0.000 2.131 334 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.201 334 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.201 334 G C -0.219 174.504 174.900 -0.296 0.000 1.000 334 G CA -0.312 44.675 45.100 -0.187 0.000 0.680 334 G HN 0.140 nan 8.290 nan 0.000 0.514 335 M N 0.321 119.777 119.600 -0.240 0.000 2.300 335 M HA 0.764 5.244 4.480 -0.000 0.000 0.348 335 M C 0.179 176.331 176.300 -0.248 0.000 1.151 335 M CA -0.771 54.395 55.300 -0.223 0.000 1.046 335 M CB 0.568 33.111 32.600 -0.094 0.000 1.647 335 M HN 0.087 nan 8.290 nan 0.000 0.451 336 F N 5.275 125.193 119.950 -0.054 0.000 2.471 336 F HA 0.343 4.870 4.527 0.000 0.000 0.353 336 F C -1.582 174.159 175.800 -0.099 0.000 1.113 336 F CA -1.275 56.684 58.000 -0.069 0.000 1.262 336 F CB 0.116 39.062 39.000 -0.089 0.000 1.146 336 F HN 0.419 nan 8.300 nan 0.000 0.578 337 P HA 0.074 nan 4.420 nan 0.000 0.272 337 P C -0.731 176.408 177.300 -0.269 0.000 1.230 337 P CA -0.333 62.665 63.100 -0.170 0.000 0.788 337 P CB 0.645 32.135 31.700 -0.350 0.000 0.949 338 T N 1.854 116.217 114.554 -0.317 0.000 2.795 338 T HA 0.380 4.730 4.350 -0.000 0.000 0.282 338 T C -0.531 173.793 174.700 -0.626 0.000 0.980 338 T CA 0.063 61.930 62.100 -0.388 0.000 1.012 338 T CB -0.003 68.629 68.868 -0.394 0.000 0.936 338 T HN 0.151 nan 8.240 nan 0.000 0.457 339 Y N 2.003 122.126 120.300 -0.295 0.000 2.330 339 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 339 Y C -0.247 175.565 175.900 -0.146 0.000 1.036 339 Y CA -1.128 56.890 58.100 -0.136 0.000 1.125 339 Y CB 0.795 39.246 38.460 -0.014 0.000 1.194 339 Y HN 0.553 nan 8.280 nan 0.000 0.469 340 F N 4.000 124.191 119.950 0.402 0.000 2.444 340 F HA 0.420 4.947 4.527 -0.000 0.000 0.342 340 F C -0.534 175.341 175.800 0.125 0.000 1.121 340 F CA -0.971 57.199 58.000 0.284 0.000 0.997 340 F CB 1.297 40.524 39.000 0.379 0.000 1.130 340 F HN 0.261 nan 8.300 nan 0.000 0.454 341 L N 4.759 125.890 121.223 -0.153 0.000 2.272 341 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 341 L C -1.186 175.454 176.870 -0.383 0.000 1.032 341 L CA -0.209 54.437 54.840 -0.323 0.000 0.810 341 L CB 0.209 41.762 42.059 -0.844 0.000 1.205 341 L HN 0.523 nan 8.230 nan 0.000 0.422 342 H N 3.593 122.642 119.070 -0.035 0.000 2.538 342 H HA 0.500 5.056 4.556 -0.000 0.000 0.353 342 H C -0.919 174.397 175.328 -0.020 0.000 1.109 342 H CA -0.672 55.358 56.048 -0.029 0.000 1.192 342 H CB 1.909 31.703 29.762 0.053 0.000 1.555 342 H HN 0.611 nan 8.280 nan 0.000 0.518 343 L N 2.192 123.442 121.223 0.046 0.000 2.410 343 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 343 L C -0.002 176.907 176.870 0.064 0.000 1.152 343 L CA 0.111 54.970 54.840 0.033 0.000 0.855 343 L CB 0.348 42.372 42.059 -0.058 0.000 1.129 343 L HN 0.634 nan 8.230 nan 0.000 0.463 344 D N 5.272 125.708 120.400 0.060 0.000 2.518 344 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 344 D C 0.040 176.357 176.300 0.028 0.000 1.138 344 D CA -0.246 53.785 54.000 0.051 0.000 0.964 344 D CB 0.110 40.946 40.800 0.060 0.000 1.011 344 D HN 0.471 nan 8.370 nan 0.000 0.517 345 R N 1.265 121.776 120.500 0.019 0.000 2.679 345 R HA 0.091 4.431 4.340 -0.000 0.000 0.269 345 R C 1.570 177.875 176.300 0.008 0.000 1.076 345 R CA -0.532 55.574 56.100 0.009 0.000 1.160 345 R CB 0.917 31.220 30.300 0.004 0.000 1.054 345 R HN 0.272 nan 8.270 nan 0.000 0.507 346 E N 1.707 121.910 120.200 0.006 0.000 2.051 346 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 346 E C 1.166 177.768 176.600 0.003 0.000 0.991 346 E CA 1.731 58.134 56.400 0.005 0.000 0.799 346 E CB -0.295 29.407 29.700 0.004 0.000 0.748 346 E HN 0.670 nan 8.360 nan 0.000 0.449 347 D N -0.659 119.742 120.400 0.002 0.000 2.403 347 D HA -0.033 4.607 4.640 -0.000 0.000 0.227 347 D C 1.314 177.613 176.300 -0.001 0.000 0.995 347 D CA 1.095 55.095 54.000 0.001 0.000 0.928 347 D CB -0.237 40.563 40.800 0.000 0.000 0.887 347 D HN 0.290 nan 8.370 nan 0.000 0.529 348 G N -0.773 108.027 108.800 -0.000 0.000 2.234 348 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 348 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 348 G C 0.270 175.167 174.900 -0.004 0.000 0.997 348 G CA 0.065 45.163 45.100 -0.003 0.000 0.623 348 G HN 0.332 nan 8.290 nan 0.000 0.514 349 K N 0.615 121.014 120.400 -0.001 0.000 2.295 349 K HA 0.536 4.856 4.320 -0.000 0.000 0.270 349 K C 0.009 176.615 176.600 0.010 0.000 1.011 349 K CA -0.010 56.277 56.287 0.000 0.000 0.953 349 K CB 1.033 33.535 32.500 0.003 0.000 0.956 349 K HN 0.192 nan 8.250 nan 0.000 0.477 350 K N 0.950 121.359 120.400 0.014 0.000 2.307 350 K HA 0.326 4.646 4.320 -0.000 0.000 0.263 350 K C -0.973 175.712 176.600 0.142 0.000 0.973 350 K CA -0.470 55.848 56.287 0.050 0.000 0.846 350 K CB 1.603 34.067 32.500 -0.060 0.000 1.100 350 K HN 0.179 nan 8.250 nan 0.000 0.438 351 V N 4.772 124.774 119.914 0.147 0.000 2.384 351 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 351 V C -0.385 175.768 176.094 0.097 0.000 1.020 351 V CA -1.001 61.366 62.300 0.113 0.000 0.850 351 V CB 0.767 32.578 31.823 -0.020 0.000 0.987 351 V HN 0.656 nan 8.190 nan 0.000 0.436 352 F N 5.185 125.129 119.950 -0.010 0.000 2.572 352 F HA 0.235 4.762 4.527 -0.000 0.000 0.370 352 F C 0.658 176.320 175.800 -0.230 0.000 1.103 352 F CA 0.501 58.323 58.000 -0.297 0.000 1.286 352 F CB 0.447 39.333 39.000 -0.191 0.000 1.105 352 F HN 0.425 nan 8.300 nan 0.000 0.583 353 L N 4.481 124.844 121.223 -1.435 0.000 2.638 353 L HA 0.358 4.698 4.340 -0.000 0.000 0.195 353 L C -0.348 175.808 176.870 -1.189 0.000 1.065 353 L CA -0.059 54.186 54.840 -0.991 0.000 0.859 353 L CB 0.090 41.830 42.059 -0.530 0.000 1.269 353 L HN 0.480 nan 8.230 nan 0.000 0.484 354 L N -0.990 119.433 121.223 -1.333 0.000 2.469 354 L HA 0.764 5.104 4.340 -0.000 0.000 0.256 354 L C -1.281 175.402 176.870 -0.311 0.000 1.006 354 L CA -0.618 53.828 54.840 -0.657 0.000 0.832 354 L CB 2.484 44.211 42.059 -0.553 0.000 1.421 354 L HN -0.036 nan 8.230 nan 0.000 0.410 355 A N 0.244 123.196 122.820 0.220 0.000 2.454 355 A HA 0.955 5.274 4.320 -0.000 0.000 0.302 355 A C -0.676 177.168 177.584 0.434 0.000 1.079 355 A CA -0.272 51.957 52.037 0.321 0.000 0.731 355 A CB 1.959 21.172 19.000 0.356 0.000 1.299 355 A HN 0.745 nan 8.150 nan 0.000 0.413 356 G N 0.109 109.174 108.800 0.442 0.000 2.620 356 G HA2 0.667 4.627 3.960 -0.000 0.000 0.301 356 G HA3 0.667 4.627 3.960 -0.000 0.000 0.301 356 G C -1.032 174.037 174.900 0.281 0.000 1.347 356 G CA -0.597 44.708 45.100 0.341 0.000 0.971 356 G HN 0.872 nan 8.290 nan 0.000 0.488 357 R N 0.987 121.636 120.500 0.248 0.000 2.561 357 R HA 0.369 4.709 4.340 -0.000 0.000 0.266 357 R C -1.079 175.165 176.300 -0.092 0.000 1.091 357 R CA -0.830 55.353 56.100 0.140 0.000 0.927 357 R CB 1.915 32.251 30.300 0.061 0.000 1.240 357 R HN 0.515 nan 8.270 nan 0.000 0.449 358 K N 3.042 123.183 120.400 -0.431 0.000 2.350 358 K HA 0.177 4.497 4.320 -0.000 0.000 0.279 358 K C -0.339 176.001 176.600 -0.433 0.000 1.027 358 K CA -0.191 55.544 56.287 -0.920 0.000 0.969 358 K CB 0.706 32.366 32.500 -1.399 0.000 0.954 358 K HN 0.465 nan 8.250 nan 0.000 0.474 359 R N 3.400 123.684 120.500 -0.361 0.000 2.590 359 R HA -0.021 4.319 4.340 -0.000 0.000 0.274 359 R C 1.055 177.332 176.300 -0.038 0.000 1.061 359 R CA 0.154 56.169 56.100 -0.140 0.000 1.081 359 R CB 0.578 30.804 30.300 -0.123 0.000 0.984 359 R HN 0.669 nan 8.270 nan 0.000 0.448 360 K N 2.234 122.692 120.400 0.097 0.000 1.978 360 K HA -0.172 4.148 4.320 -0.000 0.000 0.214 360 K C 0.868 177.564 176.600 0.160 0.000 1.049 360 K CA 2.141 58.552 56.287 0.208 0.000 0.939 360 K CB 0.010 32.572 32.500 0.105 0.000 0.721 360 K HN 0.501 nan 8.250 nan 0.000 0.441 361 K N 1.556 121.992 120.400 0.061 0.000 2.527 361 K HA 0.351 4.671 4.320 -0.000 0.000 0.240 361 K C -1.008 175.591 176.600 -0.001 0.000 0.989 361 K CA -0.628 55.681 56.287 0.036 0.000 0.985 361 K CB 1.201 33.716 32.500 0.025 0.000 1.221 361 K HN 0.257 nan 8.250 nan 0.000 0.458 362 S N -0.516 115.175 115.700 -0.016 0.000 2.541 362 S HA 0.686 5.156 4.470 -0.000 0.000 0.280 362 S C 0.495 175.079 174.600 -0.027 0.000 1.112 362 S CA -0.327 57.854 58.200 -0.032 0.000 0.925 362 S CB 1.664 64.830 63.200 -0.057 0.000 1.067 362 S HN 0.830 nan 8.310 nan 0.000 0.479 363 K N 0.294 120.680 120.400 -0.024 0.000 2.708 363 K HA 0.463 4.783 4.320 -0.000 0.000 0.219 363 K C 0.969 177.548 176.600 -0.035 0.000 1.068 363 K CA 0.429 56.703 56.287 -0.022 0.000 1.212 363 K CB -1.175 31.316 32.500 -0.016 0.000 0.978 363 K HN 0.864 nan 8.250 nan 0.000 0.475 364 T N -4.621 109.904 114.554 -0.048 0.000 3.257 364 T HA 0.535 4.885 4.350 -0.000 0.000 0.176 364 T C 0.219 174.873 174.700 -0.077 0.000 0.892 364 T CA 0.502 62.563 62.100 -0.065 0.000 1.147 364 T CB 0.692 69.520 68.868 -0.067 0.000 1.840 364 T HN 0.636 nan 8.240 nan 0.000 0.375 365 S N 1.219 116.872 115.700 -0.079 0.000 2.585 365 S HA 0.387 4.857 4.470 -0.000 0.000 0.335 365 S C -2.156 172.422 174.600 -0.035 0.000 0.747 365 S CA -0.566 57.580 58.200 -0.089 0.000 0.747 365 S CB -0.599 62.574 63.200 -0.045 0.000 1.052 365 S HN 1.130 nan 8.310 nan 0.000 0.522 366 N N 2.214 120.848 118.700 -0.110 0.000 2.484 366 N HA 0.713 5.453 4.740 -0.000 0.000 0.269 366 N C -1.967 173.464 175.510 -0.131 0.000 1.237 366 N CA -0.844 52.206 53.050 0.000 0.000 0.838 366 N CB 0.662 39.160 38.487 0.018 0.000 1.593 366 N HN 0.300 nan 8.380 nan 0.000 0.485 367 Y N 0.132 120.383 120.300 -0.083 0.000 2.409 367 Y HA 0.517 5.067 4.550 -0.000 0.000 0.339 367 Y C -0.216 175.637 175.900 -0.080 0.000 1.033 367 Y CA -0.884 57.160 58.100 -0.094 0.000 1.094 367 Y CB 1.529 39.912 38.460 -0.127 0.000 1.210 367 Y HN 0.329 nan 8.280 nan 0.000 0.456 368 L N 4.515 125.782 121.223 0.074 0.000 2.325 368 L HA 0.542 4.882 4.340 -0.000 0.000 0.279 368 L C -0.684 176.289 176.870 0.172 0.000 1.054 368 L CA -0.555 54.324 54.840 0.066 0.000 0.804 368 L CB 1.134 43.215 42.059 0.037 0.000 1.200 368 L HN 0.508 nan 8.230 nan 0.000 0.436 369 I N 1.910 122.610 120.570 0.218 0.000 2.406 369 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 369 I C -0.199 176.090 176.117 0.287 0.000 0.999 369 I CA -0.036 61.427 61.300 0.273 0.000 1.124 369 I CB 2.035 40.187 38.000 0.252 0.000 1.289 369 I HN 0.507 nan 8.210 nan 0.000 0.441 370 S N 3.840 119.709 115.700 0.281 0.000 2.564 370 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 370 S C 0.261 175.030 174.600 0.282 0.000 1.124 370 S CA -0.662 57.692 58.200 0.257 0.000 0.869 370 S CB 1.973 65.320 63.200 0.245 0.000 1.105 370 S HN 0.473 nan 8.310 nan 0.000 0.472 371 V N 0.061 120.125 119.914 0.250 0.000 3.647 371 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 371 V C 0.176 176.464 176.094 0.323 0.000 1.314 371 V CA 0.252 62.750 62.300 0.330 0.000 1.125 371 V CB -0.145 31.805 31.823 0.211 0.000 0.907 371 V HN 0.698 nan 8.190 nan 0.000 0.434 372 D N 2.041 122.565 120.400 0.207 0.000 2.477 372 D HA 0.360 5.000 4.640 -0.000 0.000 0.239 372 D C -1.410 174.925 176.300 0.058 0.000 1.102 372 D CA -2.161 51.888 54.000 0.082 0.000 0.901 372 D CB 2.133 42.976 40.800 0.072 0.000 1.026 372 D HN 0.178 nan 8.370 nan 0.000 0.515 373 P HA -0.120 nan 4.420 nan 0.000 0.217 373 P C 1.276 178.626 177.300 0.084 0.000 1.150 373 P CA 0.945 64.053 63.100 0.014 0.000 0.832 373 P CB 0.390 31.896 31.700 -0.324 0.000 0.787 374 T N 0.071 114.623 114.554 -0.003 0.000 2.708 374 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 374 T C 1.655 176.385 174.700 0.051 0.000 1.037 374 T CA 2.014 64.128 62.100 0.023 0.000 1.146 374 T CB -1.083 67.778 68.868 -0.012 0.000 0.865 374 T HN 0.247 nan 8.240 nan 0.000 0.435 375 D N 0.449 120.878 120.400 0.049 0.000 2.117 375 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 375 D C 2.075 178.423 176.300 0.080 0.000 0.987 375 D CA 0.732 54.769 54.000 0.061 0.000 0.829 375 D CB -0.219 40.619 40.800 0.064 0.000 0.961 375 D HN 0.191 nan 8.370 nan 0.000 0.460 376 L N 0.275 121.559 121.223 0.101 0.000 2.044 376 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 376 L C 2.390 179.312 176.870 0.086 0.000 1.075 376 L CA 1.672 56.575 54.840 0.105 0.000 0.747 376 L CB -0.690 41.448 42.059 0.131 0.000 0.903 376 L HN 0.258 nan 8.230 nan 0.000 0.435 377 S N -0.822 114.942 115.700 0.108 0.000 2.474 377 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 377 S C 1.638 176.287 174.600 0.082 0.000 0.997 377 S CA 0.477 58.743 58.200 0.110 0.000 0.949 377 S CB -0.182 63.157 63.200 0.232 0.000 0.766 377 S HN 0.396 nan 8.310 nan 0.000 0.517 378 R N 0.492 121.034 120.500 0.070 0.000 2.468 378 R HA 0.339 4.679 4.340 -0.000 0.000 0.280 378 R C 1.295 177.621 176.300 0.042 0.000 0.963 378 R CA 0.566 56.695 56.100 0.050 0.000 1.083 378 R CB 0.289 30.615 30.300 0.043 0.000 1.200 378 R HN 0.602 nan 8.270 nan 0.000 0.541 379 G N -0.015 108.814 108.800 0.048 0.000 2.192 379 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 379 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 379 G C 0.510 175.438 174.900 0.047 0.000 0.999 379 G CA -0.306 44.820 45.100 0.042 0.000 0.659 379 G HN 0.526 nan 8.290 nan 0.000 0.503 380 G N 0.227 109.060 108.800 0.055 0.000 2.621 380 G HA2 0.490 4.450 3.960 -0.000 0.000 0.271 380 G HA3 0.490 4.450 3.960 -0.000 0.000 0.271 380 G C 0.394 175.342 174.900 0.080 0.000 1.236 380 G CA 0.654 45.792 45.100 0.063 0.000 0.958 380 G HN 0.718 nan 8.290 nan 0.000 0.512 381 D N -1.848 118.611 120.400 0.098 0.000 2.740 381 D HA 0.090 4.730 4.640 -0.000 0.000 0.301 381 D C 0.648 177.088 176.300 0.232 0.000 1.408 381 D CA -0.263 53.817 54.000 0.133 0.000 0.808 381 D CB -0.277 40.584 40.800 0.102 0.000 1.128 381 D HN 0.333 nan 8.370 nan 0.000 0.465 382 S N 0.517 116.333 115.700 0.193 0.000 2.584 382 S HA 0.620 5.090 4.470 -0.000 0.000 0.273 382 S C -0.244 174.527 174.600 0.285 0.000 1.311 382 S CA -0.569 57.742 58.200 0.186 0.000 1.034 382 S CB 0.602 63.858 63.200 0.095 0.000 0.939 382 S HN 0.432 nan 8.310 nan 0.000 0.513 383 Y N -0.500 119.844 120.300 0.073 0.000 2.565 383 Y HA 0.511 5.061 4.550 -0.000 0.000 0.330 383 Y C -0.018 175.931 175.900 0.082 0.000 1.150 383 Y CA -1.298 56.854 58.100 0.087 0.000 1.055 383 Y CB 0.533 39.045 38.460 0.086 0.000 1.337 383 Y HN 0.608 nan 8.280 nan 0.000 0.457 384 I N -0.319 120.320 120.570 0.115 0.000 3.941 384 I HA 0.798 4.968 4.170 -0.000 0.000 0.321 384 I C 0.517 176.743 176.117 0.182 0.000 1.284 384 I CA 0.249 61.577 61.300 0.047 0.000 1.226 384 I CB 0.754 38.793 38.000 0.065 0.000 1.045 384 I HN 0.805 nan 8.210 nan 0.000 0.420 385 G N 1.869 110.882 108.800 0.355 0.000 2.684 385 G HA2 0.613 4.573 3.960 -0.000 0.000 0.290 385 G HA3 0.613 4.573 3.960 -0.000 0.000 0.290 385 G C -1.813 173.280 174.900 0.321 0.000 1.425 385 G CA -0.772 44.529 45.100 0.334 0.000 0.822 385 G HN 0.290 nan 8.290 nan 0.000 0.482 386 K N -0.583 119.945 120.400 0.213 0.000 2.523 386 K HA 0.660 4.980 4.320 -0.000 0.000 0.257 386 K C -2.164 174.513 176.600 0.128 0.000 0.932 386 K CA -0.972 55.377 56.287 0.102 0.000 0.812 386 K CB 2.578 35.033 32.500 -0.075 0.000 1.326 386 K HN 0.588 nan 8.250 nan 0.000 0.433 387 L N 2.347 123.631 121.223 0.101 0.000 2.305 387 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 387 L C -0.827 176.155 176.870 0.187 0.000 1.013 387 L CA -0.265 54.628 54.840 0.089 0.000 0.819 387 L CB 1.383 43.426 42.059 -0.026 0.000 1.227 387 L HN 0.821 nan 8.230 nan 0.000 0.417 388 R N 3.172 123.781 120.500 0.182 0.000 2.534 388 R HA 0.727 5.067 4.340 -0.000 0.000 0.301 388 R C -0.777 175.549 176.300 0.043 0.000 0.961 388 R CA -0.271 55.920 56.100 0.151 0.000 0.871 388 R CB 1.512 31.952 30.300 0.234 0.000 1.170 388 R HN 0.847 nan 8.270 nan 0.000 0.446 389 S N 2.595 118.221 115.700 -0.124 0.000 2.718 389 S HA 0.380 4.850 4.470 -0.000 0.000 0.300 389 S C -0.198 174.214 174.600 -0.313 0.000 1.117 389 S CA -0.966 56.918 58.200 -0.527 0.000 1.002 389 S CB 1.227 63.816 63.200 -1.018 0.000 1.092 389 S HN 0.777 nan 8.310 nan 0.000 0.542 390 N N 0.986 119.480 118.700 -0.344 0.000 2.327 390 N HA 0.166 4.906 4.740 -0.000 0.000 0.257 390 N C 1.138 176.543 175.510 -0.174 0.000 1.281 390 N CA -0.613 52.324 53.050 -0.189 0.000 0.942 390 N CB -0.536 37.868 38.487 -0.138 0.000 1.199 390 N HN 0.649 nan 8.380 nan 0.000 0.532 391 L N -1.038 120.120 121.223 -0.109 0.000 2.013 391 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 391 L C 2.113 178.927 176.870 -0.093 0.000 1.073 391 L CA 1.440 56.229 54.840 -0.086 0.000 0.753 391 L CB -0.407 41.617 42.059 -0.058 0.000 0.890 391 L HN 0.526 nan 8.230 nan 0.000 0.432 392 M N -1.107 118.436 119.600 -0.095 0.000 2.557 392 M HA 0.097 4.577 4.480 -0.000 0.000 0.259 392 M C 1.776 178.021 176.300 -0.092 0.000 1.086 392 M CA 1.210 56.464 55.300 -0.076 0.000 1.096 392 M CB -1.035 31.531 32.600 -0.057 0.000 1.424 392 M HN 0.475 nan 8.290 nan 0.000 0.488 393 G N 0.809 109.509 108.800 -0.167 0.000 2.179 393 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 393 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 393 G C 0.947 175.754 174.900 -0.155 0.000 0.977 393 G CA 1.005 45.984 45.100 -0.200 0.000 0.641 393 G HN 0.519 nan 8.290 nan 0.000 0.533 394 T N -2.362 112.139 114.554 -0.088 0.000 3.081 394 T HA 0.445 4.795 4.350 -0.000 0.000 0.255 394 T C 0.756 175.556 174.700 0.166 0.000 1.113 394 T CA 1.077 63.232 62.100 0.091 0.000 1.082 394 T CB 0.430 69.335 68.868 0.061 0.000 0.939 394 T HN 0.473 nan 8.240 nan 0.000 0.506 395 K N 0.511 120.870 120.400 -0.069 0.000 2.468 395 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 395 K C -1.858 174.606 176.600 -0.227 0.000 0.932 395 K CA -0.682 55.604 56.287 -0.001 0.000 0.794 395 K CB 2.076 34.571 32.500 -0.008 0.000 1.241 395 K HN 0.079 nan 8.250 nan 0.000 0.428 396 F N 0.033 119.974 119.950 -0.015 0.000 2.588 396 F HA 0.454 4.981 4.527 -0.000 0.000 0.314 396 F C 0.038 175.760 175.800 -0.130 0.000 1.069 396 F CA -0.638 57.327 58.000 -0.058 0.000 0.931 396 F CB 2.600 41.555 39.000 -0.075 0.000 1.260 396 F HN 0.257 nan 8.300 nan 0.000 0.465 397 T N 1.812 116.365 114.554 -0.002 0.000 2.886 397 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 397 T C -1.158 173.286 174.700 -0.427 0.000 1.012 397 T CA -0.663 61.267 62.100 -0.282 0.000 0.982 397 T CB 1.911 70.527 68.868 -0.421 0.000 1.018 397 T HN 0.276 nan 8.240 nan 0.000 0.451 398 V N 3.826 123.455 119.914 -0.475 0.000 2.370 398 V HA 0.508 4.628 4.120 -0.000 0.000 0.283 398 V C -1.102 174.725 176.094 -0.445 0.000 1.023 398 V CA -0.776 61.316 62.300 -0.346 0.000 0.857 398 V CB 0.227 31.924 31.823 -0.210 0.000 0.985 398 V HN 0.808 nan 8.190 nan 0.000 0.443 399 Y N 2.326 122.643 120.300 0.029 0.000 2.587 399 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 399 Y C 0.412 176.360 175.900 0.081 0.000 1.065 399 Y CA -1.140 56.989 58.100 0.048 0.000 1.126 399 Y CB 1.291 39.786 38.460 0.059 0.000 1.279 399 Y HN 0.737 nan 8.280 nan 0.000 0.489 400 D N -0.565 119.995 120.400 0.267 0.000 2.539 400 D HA 0.021 4.661 4.640 -0.000 0.000 0.276 400 D C 0.030 176.469 176.300 0.232 0.000 1.206 400 D CA -0.670 53.448 54.000 0.196 0.000 1.081 400 D CB 0.278 41.144 40.800 0.110 0.000 1.142 400 D HN 0.601 nan 8.370 nan 0.000 0.595 401 N N -1.093 117.677 118.700 0.116 0.000 2.375 401 N HA 0.160 4.900 4.740 -0.000 0.000 0.220 401 N C 0.545 176.055 175.510 -0.000 0.000 1.170 401 N CA -0.521 52.527 53.050 -0.003 0.000 0.833 401 N CB -0.144 38.108 38.487 -0.390 0.000 1.069 401 N HN 0.442 nan 8.380 nan 0.000 0.479 402 G N -0.371 108.465 108.800 0.059 0.000 2.525 402 G HA2 0.411 4.371 3.960 -0.000 0.000 0.287 402 G HA3 0.411 4.371 3.960 -0.000 0.000 0.287 402 G C -0.651 174.274 174.900 0.043 0.000 1.350 402 G CA -0.586 44.536 45.100 0.036 0.000 1.039 402 G HN 0.089 nan 8.290 nan 0.000 0.513 403 V N 1.464 121.391 119.914 0.021 0.000 2.488 403 V HA 0.077 4.197 4.120 -0.000 0.000 0.277 403 V C 0.606 176.689 176.094 -0.019 0.000 1.046 403 V CA -0.969 61.335 62.300 0.008 0.000 0.986 403 V CB 1.017 32.843 31.823 0.005 0.000 0.989 403 V HN 0.664 nan 8.190 nan 0.000 0.475 404 N N 7.661 126.336 118.700 -0.042 0.000 2.447 404 N HA 0.059 4.799 4.740 -0.000 0.000 0.263 404 N C -1.656 173.821 175.510 -0.054 0.000 1.226 404 N CA -1.439 51.558 53.050 -0.089 0.000 0.906 404 N CB 1.278 39.705 38.487 -0.101 0.000 1.060 404 N HN 0.396 nan 8.380 nan 0.000 0.468 405 P HA 0.028 nan 4.420 nan 0.000 0.271 405 P C -0.978 176.308 177.300 -0.024 0.000 1.535 405 P CA 0.481 63.566 63.100 -0.025 0.000 0.820 405 P CB -0.126 31.567 31.700 -0.011 0.000 1.606 406 Q N -0.104 119.677 119.800 -0.032 0.000 3.394 406 Q HA 0.372 4.712 4.340 -0.000 0.000 0.285 406 Q C 0.669 176.655 176.000 -0.023 0.000 0.866 406 Q CA -0.113 55.675 55.803 -0.025 0.000 0.844 406 Q CB 1.058 29.778 28.738 -0.029 0.000 1.472 406 Q HN 0.026 nan 8.270 nan 0.000 0.401 407 K N -0.155 120.235 120.400 -0.016 0.000 2.533 407 K HA 0.608 4.928 4.320 -0.000 0.000 0.202 407 K C 0.672 177.268 176.600 -0.007 0.000 1.096 407 K CA 0.335 56.615 56.287 -0.012 0.000 1.056 407 K CB 0.585 33.079 32.500 -0.010 0.000 0.890 407 K HN 0.724 nan 8.250 nan 0.000 0.552 408 A N 0.412 123.229 122.820 -0.006 0.000 2.945 408 A HA -0.131 4.189 4.320 -0.000 0.000 0.251 408 A C 0.561 178.143 177.584 -0.002 0.000 1.355 408 A CA 1.000 53.035 52.037 -0.004 0.000 0.905 408 A CB -2.689 16.310 19.000 -0.003 0.000 1.104 408 A HN 1.462 nan 8.150 nan 0.000 0.733 409 S N -0.100 115.599 115.700 -0.002 0.000 2.466 409 S HA 0.587 5.057 4.470 -0.000 0.000 0.313 409 S C 0.777 175.377 174.600 0.001 0.000 1.078 409 S CA 0.314 58.514 58.200 -0.000 0.000 1.115 409 S CB 1.383 64.583 63.200 -0.000 0.000 1.006 409 S HN 1.172 nan 8.310 nan 0.000 0.487 410 S N 3.019 118.720 115.700 0.001 0.000 2.377 410 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 410 S C 2.151 176.752 174.600 0.003 0.000 1.030 410 S CA 1.418 59.619 58.200 0.002 0.000 0.970 410 S CB -0.528 62.673 63.200 0.002 0.000 0.830 410 S HN 0.779 nan 8.310 nan 0.000 0.473 411 S N 0.623 116.324 115.700 0.003 0.000 2.372 411 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 411 S C 1.806 176.408 174.600 0.004 0.000 1.044 411 S CA 2.435 60.637 58.200 0.003 0.000 1.050 411 S CB -1.216 61.986 63.200 0.003 0.000 0.901 411 S HN 0.705 nan 8.310 nan 0.000 0.447 412 T N 2.889 117.445 114.554 0.003 0.000 3.023 412 T HA 0.117 4.467 4.350 -0.000 0.000 0.266 412 T C 1.546 176.249 174.700 0.005 0.000 1.093 412 T CA 0.963 63.066 62.100 0.004 0.000 1.129 412 T CB -0.484 68.386 68.868 0.003 0.000 0.899 412 T HN 0.606 nan 8.240 nan 0.000 0.491 413 L N 0.384 121.610 121.223 0.005 0.000 2.721 413 L HA 0.153 4.493 4.340 -0.000 0.000 0.241 413 L C 1.382 178.256 176.870 0.007 0.000 1.168 413 L CA 1.298 56.142 54.840 0.006 0.000 0.866 413 L CB -0.462 41.600 42.059 0.006 0.000 0.996 413 L HN 0.058 nan 8.230 nan 0.000 0.451 414 E N -0.137 120.067 120.200 0.007 0.000 2.279 414 E HA 0.222 4.572 4.350 -0.000 0.000 0.199 414 E C 0.180 176.785 176.600 0.007 0.000 0.893 414 E CA 0.643 57.047 56.400 0.007 0.000 0.978 414 E CB 0.556 30.260 29.700 0.005 0.000 0.964 414 E HN 0.555 nan 8.360 nan 0.000 0.486 415 S N -1.274 114.430 115.700 0.008 0.000 2.689 415 S HA 0.538 5.008 4.470 -0.000 0.000 0.274 415 S C 0.477 175.083 174.600 0.009 0.000 1.176 415 S CA -0.274 57.931 58.200 0.008 0.000 1.014 415 S CB 1.129 64.333 63.200 0.007 0.000 1.071 415 S HN 0.462 nan 8.310 nan 0.000 0.478 416 G N 3.056 111.862 108.800 0.011 0.000 2.225 416 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.254 416 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.254 416 G C 0.846 175.753 174.900 0.011 0.000 0.988 416 G CA 1.089 46.196 45.100 0.012 0.000 0.625 416 G HN 1.591 nan 8.290 nan 0.000 0.527 417 T N -0.683 113.877 114.554 0.011 0.000 3.044 417 T HA 0.493 4.843 4.350 -0.000 0.000 0.255 417 T C 1.411 176.119 174.700 0.013 0.000 1.073 417 T CA 0.202 62.307 62.100 0.010 0.000 1.125 417 T CB 0.492 69.364 68.868 0.007 0.000 0.908 417 T HN 0.375 nan 8.240 nan 0.000 0.480 418 L N 1.909 123.141 121.223 0.016 0.000 2.467 418 L HA 0.247 4.587 4.340 -0.000 0.000 0.270 418 L C 0.934 177.823 176.870 0.031 0.000 1.205 418 L CA -0.627 54.224 54.840 0.018 0.000 0.828 418 L CB 0.492 42.562 42.059 0.018 0.000 1.101 418 L HN 0.155 nan 8.230 nan 0.000 0.479 419 R N 2.185 122.704 120.500 0.031 0.000 2.484 419 R HA -0.008 4.332 4.340 -0.000 0.000 0.293 419 R C -0.299 176.064 176.300 0.104 0.000 1.023 419 R CA 0.091 56.226 56.100 0.058 0.000 1.037 419 R CB 0.389 30.688 30.300 -0.002 0.000 0.951 419 R HN 0.499 nan 8.270 nan 0.000 0.418 420 Q N 2.576 122.453 119.800 0.127 0.000 2.256 420 Q HA 0.088 4.428 4.340 -0.000 0.000 0.254 420 Q C -1.000 175.101 176.000 0.169 0.000 0.916 420 Q CA -0.257 55.616 55.803 0.116 0.000 0.932 420 Q CB 1.190 29.974 28.738 0.077 0.000 1.207 420 Q HN 0.515 nan 8.270 nan 0.000 0.426 421 E N 3.279 123.551 120.200 0.121 0.000 2.200 421 E HA 0.092 4.442 4.350 -0.000 0.000 0.283 421 E C -0.244 176.336 176.600 -0.034 0.000 1.015 421 E CA -0.262 56.159 56.400 0.036 0.000 0.819 421 E CB 0.961 30.675 29.700 0.023 0.000 1.081 421 E HN 0.547 nan 8.360 nan 0.000 0.397 422 L N 2.621 123.791 121.223 -0.090 0.000 2.537 422 L HA 0.405 4.745 4.340 -0.000 0.000 0.224 422 L C 0.094 176.883 176.870 -0.136 0.000 1.065 422 L CA 0.495 55.279 54.840 -0.092 0.000 0.860 422 L CB 0.378 42.393 42.059 -0.074 0.000 1.086 422 L HN 0.557 nan 8.230 nan 0.000 0.482 423 A N -1.245 121.468 122.820 -0.179 0.000 2.599 423 A HA 0.833 5.153 4.320 -0.000 0.000 0.294 423 A C -1.615 175.841 177.584 -0.214 0.000 1.055 423 A CA 0.046 51.966 52.037 -0.196 0.000 0.683 423 A CB 0.796 19.673 19.000 -0.206 0.000 1.278 423 A HN 0.050 nan 8.150 nan 0.000 0.412 424 A N 0.455 123.154 122.820 -0.201 0.000 2.393 424 A HA 0.774 5.094 4.320 -0.000 0.000 0.306 424 A C -1.175 176.293 177.584 -0.192 0.000 1.050 424 A CA -0.512 51.428 52.037 -0.163 0.000 0.724 424 A CB 1.536 20.466 19.000 -0.116 0.000 1.248 424 A HN 1.667 nan 8.150 nan 0.000 0.424 425 V N 0.844 120.686 119.914 -0.121 0.000 2.604 425 V HA 0.577 4.697 4.120 -0.000 0.000 0.305 425 V C -0.526 175.520 176.094 -0.080 0.000 1.043 425 V CA -0.600 61.574 62.300 -0.210 0.000 0.888 425 V CB 1.470 33.123 31.823 -0.284 0.000 0.995 425 V HN 1.105 nan 8.190 nan 0.000 0.429 426 C N 5.751 124.924 119.300 -0.212 0.000 2.396 426 C HA 0.736 5.196 4.460 -0.000 0.000 0.321 426 C C -1.001 173.886 174.990 -0.172 0.000 1.233 426 C CA -0.623 58.371 59.018 -0.040 0.000 1.440 426 C CB 0.238 28.038 27.740 0.100 0.000 2.110 426 C HN 0.806 nan 8.230 nan 0.000 0.473 427 Y N 3.222 123.547 120.300 0.042 0.000 2.341 427 Y HA 0.443 4.993 4.550 0.000 0.000 0.337 427 Y C 0.465 176.372 175.900 0.011 0.000 1.014 427 Y CA -0.071 58.033 58.100 0.006 0.000 1.111 427 Y CB 0.987 39.459 38.460 0.021 0.000 1.194 427 Y HN 0.723 nan 8.280 nan 0.000 0.462 428 E N 1.673 121.951 120.200 0.131 0.000 2.354 428 E HA 0.232 4.582 4.350 -0.000 0.000 0.269 428 E C -0.709 175.917 176.600 0.043 0.000 1.036 428 E CA -0.233 56.205 56.400 0.063 0.000 0.876 428 E CB 0.719 30.432 29.700 0.023 0.000 1.009 428 E HN 0.613 nan 8.360 nan 0.000 0.416 429 T N 3.612 118.166 114.554 0.000 0.000 2.934 429 T HA 0.390 4.740 4.350 -0.000 0.000 0.283 429 T C -0.465 174.177 174.700 -0.097 0.000 1.005 429 T CA -0.580 61.501 62.100 -0.032 0.000 1.041 429 T CB 1.031 69.883 68.868 -0.028 0.000 1.042 429 T HN 0.533 nan 8.240 nan 0.000 0.505 430 N N -0.991 117.635 118.700 -0.124 0.000 3.102 430 N HA 0.484 5.224 4.740 -0.000 0.000 0.299 430 N C -1.257 174.142 175.510 -0.185 0.000 1.482 430 N CA -0.754 52.150 53.050 -0.242 0.000 0.785 430 N CB 1.549 39.827 38.487 -0.349 0.000 1.680 430 N HN 0.278 nan 8.380 nan 0.000 0.594 431 V N 2.911 122.678 119.914 -0.244 0.000 2.153 431 V HA 0.190 4.310 4.120 -0.000 0.000 0.250 431 V C 0.255 176.343 176.094 -0.010 0.000 1.334 431 V CA 0.054 62.292 62.300 -0.104 0.000 1.249 431 V CB -0.658 31.118 31.823 -0.079 0.000 1.371 431 V HN 0.633 nan 8.190 nan 0.000 0.498 432 L N 3.599 124.819 121.223 -0.006 0.000 4.496 432 L HA -0.172 4.168 4.340 -0.000 0.000 0.419 432 L C 1.270 178.171 176.870 0.052 0.000 1.139 432 L CA 1.400 56.255 54.840 0.026 0.000 0.975 432 L CB -1.360 40.722 42.059 0.039 0.000 2.099 432 L HN 1.107 nan 8.230 nan 0.000 0.818 433 G N -0.652 108.174 108.800 0.044 0.000 2.248 433 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 433 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 433 G C 0.276 175.314 174.900 0.230 0.000 1.085 433 G CA -0.069 45.083 45.100 0.087 0.000 0.845 433 G HN 1.406 nan 8.290 nan 0.000 0.494 434 F N 0.786 120.734 119.950 -0.003 0.000 2.329 434 F HA 0.241 4.768 4.527 -0.000 0.000 0.385 434 F C 1.005 176.802 175.800 -0.005 0.000 1.140 434 F CA -0.100 57.897 58.000 -0.005 0.000 1.352 434 F CB -1.166 37.829 39.000 -0.010 0.000 1.787 434 F HN 0.601 nan 8.300 nan 0.000 0.689 435 K N 0.701 121.193 120.400 0.153 0.000 3.653 435 K HA -0.105 4.215 4.320 -0.000 0.000 0.275 435 K C -0.082 176.518 176.600 -0.001 0.000 0.962 435 K CA 0.843 57.161 56.287 0.051 0.000 0.773 435 K CB -1.350 31.123 32.500 -0.044 0.000 1.463 435 K HN 1.187 nan 8.250 nan 0.000 0.450 436 G N 2.060 110.885 108.800 0.042 0.000 2.732 436 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 436 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 436 G C -2.979 171.843 174.900 -0.131 0.000 1.448 436 G CA -1.053 43.972 45.100 -0.125 0.000 0.911 436 G HN 0.102 nan 8.290 nan 0.000 0.528 437 P HA 0.427 nan 4.420 nan 0.000 0.272 437 P C 0.230 177.523 177.300 -0.012 0.000 1.230 437 P CA -0.555 62.459 63.100 -0.144 0.000 0.788 437 P CB 0.565 32.152 31.700 -0.190 0.000 0.949 438 R N 1.391 121.914 120.500 0.039 0.000 2.638 438 R HA 0.053 4.393 4.340 -0.000 0.000 0.268 438 R C 0.274 176.606 176.300 0.054 0.000 1.006 438 R CA 0.963 57.109 56.100 0.077 0.000 1.088 438 R CB 0.069 30.444 30.300 0.126 0.000 0.950 438 R HN 0.348 nan 8.270 nan 0.000 0.419 439 K N 4.489 124.920 120.400 0.052 0.000 2.221 439 K HA 0.405 4.725 4.320 -0.000 0.000 0.258 439 K C -0.597 175.960 176.600 -0.072 0.000 0.944 439 K CA -0.575 55.712 56.287 -0.001 0.000 0.823 439 K CB 1.690 34.200 32.500 0.015 0.000 1.113 439 K HN 0.559 nan 8.250 nan 0.000 0.431 440 M N -0.581 118.905 119.600 -0.191 0.000 2.484 440 M HA 0.478 4.958 4.480 -0.000 0.000 0.289 440 M C -0.899 175.204 176.300 -0.327 0.000 1.206 440 M CA -0.838 54.224 55.300 -0.395 0.000 0.892 440 M CB 2.134 34.288 32.600 -0.742 0.000 1.712 440 M HN 0.436 nan 8.290 nan 0.000 0.462 441 S N 1.112 116.600 115.700 -0.353 0.000 2.536 441 S HA 0.907 5.377 4.470 -0.000 0.000 0.298 441 S C -0.812 173.486 174.600 -0.504 0.000 1.083 441 S CA -0.775 57.186 58.200 -0.399 0.000 0.995 441 S CB 2.267 65.217 63.200 -0.417 0.000 1.058 441 S HN 0.649 nan 8.310 nan 0.000 0.488 442 V N 2.359 121.973 119.914 -0.499 0.000 2.577 442 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 442 V C -0.897 174.924 176.094 -0.455 0.000 1.042 442 V CA -0.569 61.462 62.300 -0.447 0.000 0.872 442 V CB 1.487 33.085 31.823 -0.376 0.000 0.998 442 V HN 0.933 nan 8.190 nan 0.000 0.423 443 I N 5.387 125.708 120.570 -0.415 0.000 2.433 443 I HA 0.735 4.905 4.170 -0.000 0.000 0.292 443 I C -0.435 175.538 176.117 -0.240 0.000 1.001 443 I CA -0.821 60.262 61.300 -0.362 0.000 1.119 443 I CB 2.076 39.850 38.000 -0.378 0.000 1.289 443 I HN 0.534 nan 8.210 nan 0.000 0.438 444 V N 3.419 123.218 119.914 -0.193 0.000 3.102 444 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 444 V C -2.866 173.169 176.094 -0.099 0.000 1.135 444 V CA -2.796 59.415 62.300 -0.148 0.000 1.022 444 V CB 1.662 33.388 31.823 -0.162 0.000 1.056 444 V HN 0.398 nan 8.190 nan 0.000 0.436 445 P HA 0.262 nan 4.420 nan 0.000 0.268 445 P C 0.446 177.724 177.300 -0.037 0.000 1.205 445 P CA 0.794 63.867 63.100 -0.044 0.000 0.771 445 P CB 0.390 32.067 31.700 -0.038 0.000 0.858 446 G N 2.961 111.754 108.800 -0.011 0.000 2.684 446 G HA2 0.396 4.356 3.960 -0.000 0.000 0.255 446 G HA3 0.396 4.356 3.960 -0.000 0.000 0.255 446 G C -0.411 174.501 174.900 0.020 0.000 1.219 446 G CA -0.418 44.688 45.100 0.010 0.000 0.901 446 G HN 0.312 nan 8.290 nan 0.000 0.548 447 M N 0.988 120.621 119.600 0.055 0.000 2.508 447 M HA 0.279 4.759 4.480 -0.000 0.000 0.327 447 M C 0.138 176.505 176.300 0.111 0.000 1.160 447 M CA -1.340 54.019 55.300 0.098 0.000 0.980 447 M CB 1.490 34.198 32.600 0.180 0.000 1.693 447 M HN 0.748 nan 8.290 nan 0.000 0.452 448 N N 1.823 120.583 118.700 0.101 0.000 2.366 448 N HA 0.319 5.059 4.740 -0.000 0.000 0.277 448 N C 0.088 175.639 175.510 0.068 0.000 1.275 448 N CA -0.286 52.804 53.050 0.067 0.000 0.964 448 N CB 0.387 38.895 38.487 0.035 0.000 1.167 448 N HN 0.592 nan 8.380 nan 0.000 0.568 449 M N -0.845 118.747 119.600 -0.012 0.000 2.561 449 M HA 0.214 4.694 4.480 -0.000 0.000 0.238 449 M C 0.813 176.930 176.300 -0.304 0.000 1.131 449 M CA 0.165 55.395 55.300 -0.116 0.000 1.046 449 M CB 0.207 32.756 32.600 -0.085 0.000 1.532 449 M HN 0.376 nan 8.290 nan 0.000 0.497 450 V N -0.355 119.445 119.914 -0.190 0.000 3.342 450 V HA 0.078 4.198 4.120 -0.000 0.000 0.322 450 V C -0.052 175.995 176.094 -0.079 0.000 1.370 450 V CA 0.116 62.297 62.300 -0.198 0.000 1.170 450 V CB -1.492 30.284 31.823 -0.079 0.000 1.101 450 V HN 0.724 nan 8.190 nan 0.000 0.442 451 H N -0.606 118.508 119.070 0.072 0.000 2.791 451 H HA -0.135 4.421 4.556 -0.000 0.000 0.302 451 H C 0.312 175.752 175.328 0.187 0.000 1.198 451 H CA 0.579 56.725 56.048 0.163 0.000 1.145 451 H CB -0.517 29.293 29.762 0.080 0.000 1.385 451 H HN 0.452 nan 8.280 nan 0.000 0.409 452 E N 0.671 120.991 120.200 0.200 0.000 2.281 452 E HA 0.400 4.750 4.350 -0.000 0.000 0.262 452 E C 0.277 176.928 176.600 0.085 0.000 0.933 452 E CA -1.084 55.391 56.400 0.126 0.000 0.809 452 E CB 1.683 31.428 29.700 0.075 0.000 1.242 452 E HN 0.281 nan 8.360 nan 0.000 0.418 453 R N 0.971 121.496 120.500 0.041 0.000 2.390 453 R HA 0.255 4.595 4.340 -0.000 0.000 0.291 453 R C 0.409 176.718 176.300 0.014 0.000 1.070 453 R CA -0.320 55.786 56.100 0.010 0.000 1.014 453 R CB 0.675 30.962 30.300 -0.020 0.000 1.007 453 R HN 0.255 nan 8.270 nan 0.000 0.466 454 V N 2.107 122.028 119.914 0.013 0.000 3.930 454 V HA 0.002 4.122 4.120 -0.000 0.000 0.279 454 V C 0.175 176.274 176.094 0.007 0.000 1.009 454 V CA 0.583 62.890 62.300 0.012 0.000 1.018 454 V CB 1.454 33.285 31.823 0.013 0.000 1.220 454 V HN 0.853 nan 8.190 nan 0.000 0.448 455 S N 0.149 115.855 115.700 0.009 0.000 2.571 455 S HA 0.612 5.082 4.470 -0.000 0.000 0.284 455 S C -1.097 173.511 174.600 0.014 0.000 1.128 455 S CA -0.642 57.565 58.200 0.011 0.000 0.970 455 S CB 0.830 64.039 63.200 0.014 0.000 1.039 455 S HN 0.432 nan 8.310 nan 0.000 0.485 456 I N 5.024 125.605 120.570 0.019 0.000 2.420 456 I HA 0.407 4.577 4.170 -0.000 0.000 0.282 456 I C -0.175 175.968 176.117 0.043 0.000 1.019 456 I CA -0.413 60.902 61.300 0.025 0.000 1.130 456 I CB 1.558 39.569 38.000 0.019 0.000 1.262 456 I HN 0.504 nan 8.210 nan 0.000 0.454 457 R N 6.288 126.812 120.500 0.041 0.000 2.575 457 R HA 0.348 4.688 4.340 -0.000 0.000 0.281 457 R C -2.506 173.822 176.300 0.048 0.000 1.272 457 R CA -1.681 54.448 56.100 0.049 0.000 1.417 457 R CB 0.740 31.062 30.300 0.036 0.000 1.121 457 R HN 0.275 nan 8.270 nan 0.000 0.583 458 P HA 0.025 nan 4.420 nan 0.000 0.264 458 P C 0.148 177.476 177.300 0.047 0.000 1.193 458 P CA 0.142 63.279 63.100 0.061 0.000 0.763 458 P CB 0.780 32.534 31.700 0.090 0.000 0.810 459 R N 1.841 122.364 120.500 0.038 0.000 2.237 459 R HA 0.112 4.452 4.340 -0.000 0.000 0.195 459 R C 0.410 176.731 176.300 0.036 0.000 0.956 459 R CA 0.483 56.601 56.100 0.030 0.000 1.029 459 R CB -0.003 30.310 30.300 0.022 0.000 0.972 459 R HN 0.686 nan 8.270 nan 0.000 0.493 460 N N -2.972 115.760 118.700 0.053 0.000 2.732 460 N HA 0.205 4.945 4.740 -0.000 0.000 0.259 460 N C 0.285 175.846 175.510 0.084 0.000 1.402 460 N CA -0.146 52.941 53.050 0.063 0.000 0.829 460 N CB 0.679 39.209 38.487 0.073 0.000 1.495 460 N HN -0.173 nan 8.380 nan 0.000 0.511 461 E N -0.769 119.475 120.200 0.073 0.000 2.209 461 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 461 E C 1.421 178.091 176.600 0.115 0.000 0.993 461 E CA 1.795 58.238 56.400 0.072 0.000 0.819 461 E CB -1.150 28.570 29.700 0.033 0.000 0.745 461 E HN 0.661 nan 8.360 nan 0.000 0.477 462 H N 0.663 119.746 119.070 0.021 0.000 2.421 462 H HA 0.013 4.569 4.556 -0.000 0.000 0.298 462 H C 1.244 176.589 175.328 0.028 0.000 1.087 462 H CA 1.569 57.629 56.048 0.020 0.000 1.330 462 H CB 0.219 29.990 29.762 0.015 0.000 1.388 462 H HN 0.684 nan 8.280 nan 0.000 0.526 463 E N 0.317 120.606 120.200 0.150 0.000 2.465 463 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 463 E C 0.465 177.114 176.600 0.082 0.000 1.028 463 E CA 0.065 56.509 56.400 0.073 0.000 0.899 463 E CB 0.453 30.173 29.700 0.033 0.000 1.032 463 E HN 0.363 nan 8.360 nan 0.000 0.468 464 T N -1.882 112.733 114.554 0.102 0.000 2.813 464 T HA 0.163 4.513 4.350 -0.000 0.000 0.297 464 T C 1.435 176.185 174.700 0.085 0.000 1.036 464 T CA -0.546 61.611 62.100 0.096 0.000 1.044 464 T CB 1.131 70.061 68.868 0.104 0.000 0.993 464 T HN -0.016 nan 8.240 nan 0.000 0.535 465 L N 0.588 121.846 121.223 0.058 0.000 2.042 465 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 465 L C 2.729 179.661 176.870 0.103 0.000 1.076 465 L CA 1.301 56.167 54.840 0.043 0.000 0.749 465 L CB -0.738 41.307 42.059 -0.023 0.000 0.893 465 L HN 0.664 nan 8.230 nan 0.000 0.432 466 L N -0.596 120.697 121.223 0.116 0.000 2.027 466 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 466 L C 2.926 179.916 176.870 0.201 0.000 1.074 466 L CA 1.147 56.108 54.840 0.201 0.000 0.745 466 L CB -0.769 41.380 42.059 0.150 0.000 0.898 466 L HN 0.227 nan 8.230 nan 0.000 0.433 467 A N 0.457 123.357 122.820 0.134 0.000 1.873 467 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 467 A C 2.366 180.034 177.584 0.140 0.000 1.193 467 A CA 2.027 54.133 52.037 0.116 0.000 0.629 467 A CB -0.614 18.464 19.000 0.130 0.000 0.826 467 A HN 0.362 nan 8.150 nan 0.000 0.447 468 R N -2.434 118.160 120.500 0.156 0.000 2.120 468 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 468 R C 1.971 178.391 176.300 0.199 0.000 1.123 468 R CA 1.422 57.611 56.100 0.148 0.000 0.975 468 R CB -0.318 30.050 30.300 0.114 0.000 0.866 468 R HN 0.812 nan 8.270 nan 0.000 0.446 469 W N 2.050 123.356 121.300 0.009 0.000 2.408 469 W HA -0.096 4.564 4.660 -0.000 0.000 0.311 469 W C 1.808 178.327 176.519 0.001 0.000 1.190 469 W CA 1.098 58.441 57.345 -0.002 0.000 1.321 469 W CB -0.497 28.953 29.460 -0.017 0.000 1.143 469 W HN -0.018 nan 8.180 nan 0.000 0.501 470 Q N -0.135 119.604 119.800 -0.102 0.000 2.112 470 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 470 Q C 1.443 177.350 176.000 -0.155 0.000 0.987 470 Q CA 2.110 57.741 55.803 -0.288 0.000 0.858 470 Q CB -0.671 27.960 28.738 -0.177 0.000 0.905 470 Q HN 0.470 nan 8.270 nan 0.000 0.420 471 N N 0.075 118.756 118.700 -0.032 0.000 2.322 471 N HA 0.046 4.786 4.740 -0.000 0.000 0.194 471 N C -0.794 174.731 175.510 0.025 0.000 1.126 471 N CA -0.038 53.015 53.050 0.006 0.000 0.845 471 N CB 0.416 38.949 38.487 0.076 0.000 0.976 471 N HN 0.057 nan 8.380 nan 0.000 0.475 472 K N -0.039 120.376 120.400 0.025 0.000 3.071 472 K HA -0.217 4.103 4.320 -0.000 0.000 0.265 472 K C -1.151 175.489 176.600 0.067 0.000 1.060 472 K CA 0.513 56.831 56.287 0.053 0.000 0.767 472 K CB -2.288 30.224 32.500 0.021 0.000 1.241 472 K HN 0.519 nan 8.250 nan 0.000 0.486 473 N N 1.523 120.271 118.700 0.080 0.000 3.124 473 N HA 0.017 4.757 4.740 -0.000 0.000 0.284 473 N C 0.814 176.366 175.510 0.070 0.000 1.209 473 N CA 0.112 53.200 53.050 0.063 0.000 1.149 473 N CB 0.502 39.020 38.487 0.051 0.000 1.434 473 N HN 0.262 nan 8.380 nan 0.000 0.529 474 T N -2.527 112.069 114.554 0.071 0.000 3.206 474 T HA -0.015 4.335 4.350 -0.000 0.000 0.253 474 T C 1.464 176.195 174.700 0.051 0.000 1.042 474 T CA -0.315 61.831 62.100 0.076 0.000 0.931 474 T CB 0.075 68.997 68.868 0.091 0.000 1.029 474 T HN 0.382 nan 8.240 nan 0.000 0.564 475 E N 2.259 122.483 120.200 0.039 0.000 2.152 475 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 475 E C 1.551 178.167 176.600 0.027 0.000 0.983 475 E CA 1.372 57.790 56.400 0.029 0.000 0.818 475 E CB -0.499 29.214 29.700 0.021 0.000 0.758 475 E HN 0.654 nan 8.360 nan 0.000 0.467 476 S N 0.752 116.467 115.700 0.025 0.000 2.554 476 S HA 0.334 4.804 4.470 -0.000 0.000 0.226 476 S C 1.061 175.670 174.600 0.015 0.000 0.980 476 S CA -0.348 57.864 58.200 0.019 0.000 0.939 476 S CB -0.581 62.628 63.200 0.015 0.000 0.832 476 S HN 0.444 nan 8.310 nan 0.000 0.486 477 I N -2.699 117.881 120.570 0.017 0.000 3.279 477 I HA 0.702 4.872 4.170 -0.000 0.000 0.315 477 I C -1.628 174.488 176.117 -0.002 0.000 1.187 477 I CA -1.880 59.419 61.300 -0.002 0.000 0.953 477 I CB 1.821 39.818 38.000 -0.004 0.000 1.279 477 I HN -0.130 nan 8.210 nan 0.000 0.465 478 I N 1.517 122.065 120.570 -0.037 0.000 2.498 478 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 478 I C -0.639 175.409 176.117 -0.114 0.000 1.032 478 I CA -0.438 60.847 61.300 -0.025 0.000 1.073 478 I CB 2.060 40.060 38.000 -0.000 0.000 1.251 478 I HN 0.622 nan 8.210 nan 0.000 0.426 479 E N 6.278 126.418 120.200 -0.101 0.000 2.081 479 E HA 0.386 4.736 4.350 -0.000 0.000 0.276 479 E C -1.401 175.083 176.600 -0.193 0.000 0.950 479 E CA -0.688 55.578 56.400 -0.224 0.000 0.776 479 E CB 1.209 30.798 29.700 -0.185 0.000 1.094 479 E HN 0.287 nan 8.360 nan 0.000 0.402 480 L N 3.025 124.076 121.223 -0.287 0.000 2.331 480 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 480 L C 0.241 176.957 176.870 -0.256 0.000 1.015 480 L CA -0.486 54.192 54.840 -0.269 0.000 0.807 480 L CB 1.463 43.332 42.059 -0.317 0.000 1.293 480 L HN 0.607 nan 8.230 nan 0.000 0.451 481 Q N 0.282 119.967 119.800 -0.191 0.000 2.590 481 Q HA 0.417 4.757 4.340 -0.000 0.000 0.295 481 Q C -1.381 174.538 176.000 -0.134 0.000 0.973 481 Q CA -0.993 54.706 55.803 -0.173 0.000 0.768 481 Q CB 1.777 30.453 28.738 -0.102 0.000 1.479 481 Q HN 0.619 nan 8.270 nan 0.000 0.419 482 N N 0.887 119.508 118.700 -0.132 0.000 2.530 482 N HA 0.122 4.862 4.740 -0.000 0.000 0.273 482 N C -0.891 174.617 175.510 -0.003 0.000 1.173 482 N CA -0.439 52.573 53.050 -0.063 0.000 0.967 482 N CB 1.592 40.029 38.487 -0.083 0.000 1.109 482 N HN 0.605 nan 8.380 nan 0.000 0.453 483 K N 1.036 121.456 120.400 0.034 0.000 2.350 483 K HA 0.048 4.368 4.320 -0.000 0.000 0.279 483 K C -0.454 176.174 176.600 0.045 0.000 1.027 483 K CA -0.198 56.109 56.287 0.033 0.000 0.969 483 K CB 0.364 32.876 32.500 0.021 0.000 0.954 483 K HN 0.510 nan 8.250 nan 0.000 0.474 484 T N 7.277 121.860 114.554 0.049 0.000 2.793 484 T HA 0.102 4.452 4.350 -0.000 0.000 0.289 484 T C -2.330 172.424 174.700 0.090 0.000 0.956 484 T CA -0.898 61.243 62.100 0.069 0.000 1.177 484 T CB 0.438 69.352 68.868 0.076 0.000 0.897 484 T HN 0.478 nan 8.240 nan 0.000 0.533 485 P HA 0.182 nan 4.420 nan 0.000 0.268 485 P C -0.455 177.012 177.300 0.280 0.000 1.204 485 P CA -0.517 62.691 63.100 0.181 0.000 0.768 485 P CB 0.486 32.309 31.700 0.206 0.000 0.842 486 V N 4.739 124.784 119.914 0.218 0.000 2.407 486 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 486 V C -0.573 175.640 176.094 0.200 0.000 1.037 486 V CA -0.916 61.504 62.300 0.200 0.000 0.900 486 V CB 0.431 32.305 31.823 0.086 0.000 0.983 486 V HN 0.601 nan 8.190 nan 0.000 0.459 487 W N 7.307 128.614 121.300 0.012 0.000 2.303 487 W HA 0.250 4.910 4.660 -0.000 0.000 0.318 487 W C -0.387 176.041 176.519 -0.153 0.000 1.362 487 W CA -0.161 57.041 57.345 -0.237 0.000 1.234 487 W CB 0.848 30.143 29.460 -0.275 0.000 1.248 487 W HN 0.790 nan 8.180 nan 0.000 0.546 488 N N 5.130 123.188 118.700 -1.070 0.000 2.476 488 N HA 0.007 4.747 4.740 -0.000 0.000 0.257 488 N C 0.344 175.225 175.510 -1.048 0.000 0.970 488 N CA -0.110 52.477 53.050 -0.772 0.000 0.938 488 N CB 1.042 39.239 38.487 -0.484 0.000 1.144 488 N HN 0.435 nan 8.380 nan 0.000 0.500 489 D N 2.156 122.176 120.400 -0.633 0.000 2.224 489 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 489 D C 0.572 176.715 176.300 -0.261 0.000 0.965 489 D CA 0.817 54.598 54.000 -0.365 0.000 0.852 489 D CB 0.533 41.312 40.800 -0.036 0.000 0.947 489 D HN 0.583 nan 8.370 nan 0.000 0.494 490 D N -0.326 119.932 120.400 -0.237 0.000 2.077 490 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 490 D C 2.061 178.247 176.300 -0.190 0.000 0.989 490 D CA 2.096 55.997 54.000 -0.165 0.000 0.831 490 D CB -0.592 40.128 40.800 -0.133 0.000 0.979 490 D HN 0.325 nan 8.370 nan 0.000 0.449 491 T N -1.488 112.912 114.554 -0.257 0.000 3.085 491 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 491 T C 0.744 175.278 174.700 -0.276 0.000 1.127 491 T CA 0.211 62.175 62.100 -0.227 0.000 1.103 491 T CB 0.038 68.781 68.868 -0.210 0.000 0.921 491 T HN -0.006 nan 8.240 nan 0.000 0.510 492 Q N 1.164 120.695 119.800 -0.449 0.000 2.451 492 Q HA -0.159 4.181 4.340 -0.000 0.000 0.305 492 Q C -0.105 175.593 176.000 -0.505 0.000 1.345 492 Q CA 1.144 56.666 55.803 -0.469 0.000 0.854 492 Q CB -2.410 26.300 28.738 -0.047 0.000 1.162 492 Q HN 0.978 nan 8.270 nan 0.000 0.440 493 S N -2.138 113.039 115.700 -0.871 0.000 2.596 493 S HA 0.730 5.200 4.470 -0.000 0.000 0.270 493 S C -0.875 173.460 174.600 -0.441 0.000 1.155 493 S CA -0.985 56.997 58.200 -0.364 0.000 0.827 493 S CB 1.397 64.521 63.200 -0.126 0.000 1.130 493 S HN 0.163 nan 8.310 nan 0.000 0.467 494 Y N 0.708 121.063 120.300 0.091 0.000 2.308 494 Y HA 0.602 5.152 4.550 -0.000 0.000 0.329 494 Y C 0.550 176.488 175.900 0.064 0.000 1.111 494 Y CA -0.325 57.859 58.100 0.140 0.000 1.179 494 Y CB 1.670 40.267 38.460 0.230 0.000 1.201 494 Y HN 0.755 nan 8.280 nan 0.000 0.483 495 V N 2.593 122.606 119.914 0.165 0.000 3.078 495 V HA 0.787 4.907 4.120 -0.000 0.000 0.311 495 V C -1.387 174.733 176.094 0.045 0.000 1.138 495 V CA -1.088 61.272 62.300 0.099 0.000 1.007 495 V CB 2.175 34.003 31.823 0.008 0.000 1.045 495 V HN 0.712 nan 8.190 nan 0.000 0.432 496 L N 1.776 122.982 121.223 -0.029 0.000 2.350 496 L HA 0.606 4.946 4.340 -0.000 0.000 0.260 496 L C -0.751 175.883 176.870 -0.393 0.000 1.015 496 L CA -0.762 53.908 54.840 -0.283 0.000 0.821 496 L CB 2.392 44.117 42.059 -0.557 0.000 1.370 496 L HN 0.786 nan 8.230 nan 0.000 0.416 497 N N 0.817 119.248 118.700 -0.449 0.000 2.437 497 N HA 0.256 4.996 4.740 -0.000 0.000 0.243 497 N C -0.338 174.805 175.510 -0.613 0.000 1.041 497 N CA -0.019 52.744 53.050 -0.478 0.000 0.940 497 N CB 0.448 38.626 38.487 -0.515 0.000 1.133 497 N HN 0.381 nan 8.380 nan 0.000 0.506 498 F N 1.570 121.393 119.950 -0.212 0.000 2.660 498 F HA 0.192 4.719 4.527 -0.000 0.000 0.302 498 F C 0.530 176.328 175.800 -0.005 0.000 1.103 498 F CA -0.336 57.622 58.000 -0.070 0.000 1.340 498 F CB -0.395 38.574 39.000 -0.051 0.000 1.048 498 F HN 0.568 nan 8.300 nan 0.000 0.551 499 H N -0.319 118.813 119.070 0.104 0.000 2.791 499 H HA -0.123 4.433 4.556 -0.000 0.000 0.302 499 H C 1.571 176.934 175.328 0.059 0.000 1.198 499 H CA 0.485 56.568 56.048 0.059 0.000 1.145 499 H CB -1.364 28.420 29.762 0.036 0.000 1.385 499 H HN 0.516 nan 8.280 nan 0.000 0.409 500 G N -0.972 107.896 108.800 0.113 0.000 2.217 500 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.246 500 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.246 500 G C 1.278 176.208 174.900 0.050 0.000 0.990 500 G CA 0.287 45.428 45.100 0.069 0.000 0.627 500 G HN 0.509 nan 8.290 nan 0.000 0.522 501 R N -0.359 120.188 120.500 0.079 0.000 2.300 501 R HA 0.355 4.695 4.340 -0.000 0.000 0.199 501 R C 0.225 176.491 176.300 -0.057 0.000 0.920 501 R CA 0.670 56.789 56.100 0.032 0.000 1.046 501 R CB 0.760 31.103 30.300 0.072 0.000 0.984 501 R HN 0.342 nan 8.270 nan 0.000 0.493 502 V N 0.699 120.549 119.914 -0.106 0.000 2.588 502 V HA 0.166 4.286 4.120 -0.000 0.000 0.304 502 V C 0.628 176.595 176.094 -0.211 0.000 1.042 502 V CA -0.412 61.704 62.300 -0.306 0.000 0.877 502 V CB 1.946 33.301 31.823 -0.780 0.000 0.996 502 V HN 0.234 nan 8.190 nan 0.000 0.425 503 T N 0.130 114.559 114.554 -0.208 0.000 3.058 503 T HA 0.363 4.713 4.350 -0.000 0.000 0.278 503 T C 0.177 174.797 174.700 -0.134 0.000 0.974 503 T CA -0.125 61.895 62.100 -0.133 0.000 0.893 503 T CB 0.265 69.070 68.868 -0.105 0.000 1.138 503 T HN 0.547 nan 8.240 nan 0.000 0.529 504 Q N 0.809 120.500 119.800 -0.183 0.000 2.305 504 Q HA 0.716 5.056 4.340 -0.000 0.000 0.271 504 Q C -1.093 174.825 176.000 -0.137 0.000 1.046 504 Q CA -0.992 54.725 55.803 -0.142 0.000 0.798 504 Q CB 2.530 31.173 28.738 -0.158 0.000 1.286 504 Q HN 0.420 nan 8.270 nan 0.000 0.435 505 A N 1.712 124.492 122.820 -0.066 0.000 2.462 505 A HA 0.518 4.838 4.320 -0.000 0.000 0.243 505 A C -0.102 177.474 177.584 -0.013 0.000 1.076 505 A CA 0.275 52.299 52.037 -0.022 0.000 0.773 505 A CB 0.684 19.699 19.000 0.024 0.000 1.010 505 A HN 0.518 nan 8.150 nan 0.000 0.493 506 S N 1.123 116.832 115.700 0.015 0.000 2.556 506 S HA 0.262 4.732 4.470 -0.000 0.000 0.280 506 S C 0.348 174.998 174.600 0.083 0.000 1.141 506 S CA -0.121 58.107 58.200 0.048 0.000 0.883 506 S CB 0.973 64.198 63.200 0.042 0.000 1.103 506 S HN 0.958 nan 8.310 nan 0.000 0.453 507 V N 4.609 124.581 119.914 0.097 0.000 2.688 507 V HA -0.095 4.025 4.120 -0.000 0.000 0.256 507 V C 1.933 178.105 176.094 0.129 0.000 1.084 507 V CA 1.998 64.360 62.300 0.104 0.000 1.103 507 V CB -0.509 31.364 31.823 0.084 0.000 0.688 507 V HN 0.788 nan 8.190 nan 0.000 0.480 508 K N -0.340 120.136 120.400 0.127 0.000 2.393 508 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 508 K C 0.319 177.084 176.600 0.276 0.000 1.026 508 K CA -0.220 56.176 56.287 0.182 0.000 1.064 508 K CB 0.053 32.588 32.500 0.059 0.000 0.833 508 K HN 0.412 nan 8.250 nan 0.000 0.521 509 N N 1.731 120.510 118.700 0.131 0.000 2.497 509 N HA 0.136 4.876 4.740 -0.000 0.000 0.268 509 N C -0.506 175.202 175.510 0.331 0.000 1.171 509 N CA 0.274 53.334 53.050 0.018 0.000 0.948 509 N CB 0.351 38.774 38.487 -0.106 0.000 1.069 509 N HN -0.003 nan 8.380 nan 0.000 0.460 510 F N -1.333 118.811 119.950 0.323 0.000 2.779 510 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 510 F C -1.138 174.856 175.800 0.324 0.000 1.164 510 F CA -1.142 57.038 58.000 0.299 0.000 0.924 510 F CB 1.312 40.411 39.000 0.166 0.000 1.348 510 F HN 0.193 nan 8.300 nan 0.000 0.467 511 Q N 1.559 121.640 119.800 0.468 0.000 2.372 511 Q HA 0.628 4.968 4.340 -0.000 0.000 0.273 511 Q C -1.535 174.617 176.000 0.254 0.000 1.078 511 Q CA -1.086 54.889 55.803 0.288 0.000 0.806 511 Q CB 3.273 32.051 28.738 0.067 0.000 1.332 511 Q HN 0.506 nan 8.270 nan 0.000 0.435 512 I N 3.720 124.395 120.570 0.176 0.000 2.412 512 I HA 0.537 4.707 4.170 -0.000 0.000 0.296 512 I C 0.009 176.104 176.117 -0.037 0.000 0.987 512 I CA -0.614 60.708 61.300 0.037 0.000 1.180 512 I CB 1.131 39.132 38.000 0.001 0.000 1.340 512 I HN 0.640 nan 8.210 nan 0.000 0.455 513 I N 1.733 122.266 120.570 -0.062 0.000 3.074 513 I HA 0.503 4.673 4.170 -0.000 0.000 0.310 513 I C -0.847 175.219 176.117 -0.086 0.000 1.153 513 I CA -1.055 60.224 61.300 -0.035 0.000 0.993 513 I CB 2.043 40.065 38.000 0.037 0.000 1.237 513 I HN 0.354 nan 8.210 nan 0.000 0.443 514 H N 2.141 121.246 119.070 0.058 0.000 2.767 514 H HA 0.314 4.870 4.556 -0.000 0.000 0.316 514 H C 1.267 176.618 175.328 0.040 0.000 1.059 514 H CA 0.813 56.887 56.048 0.044 0.000 1.461 514 H CB 1.641 31.449 29.762 0.076 0.000 1.475 514 H HN 0.891 nan 8.280 nan 0.000 0.531 515 G N 2.817 111.690 108.800 0.121 0.000 2.503 515 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.221 515 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.221 515 G C 1.323 176.278 174.900 0.092 0.000 1.131 515 G CA 1.140 46.290 45.100 0.084 0.000 0.756 515 G HN 0.751 nan 8.290 nan 0.000 0.572 516 N N -0.239 118.523 118.700 0.104 0.000 2.314 516 N HA 0.075 4.815 4.740 -0.000 0.000 0.200 516 N C -0.239 175.314 175.510 0.072 0.000 1.135 516 N CA 0.310 53.404 53.050 0.074 0.000 0.835 516 N CB 0.490 39.009 38.487 0.053 0.000 0.989 516 N HN 0.150 nan 8.380 nan 0.000 0.478 517 D N 0.168 120.637 120.400 0.115 0.000 2.849 517 D HA 0.253 4.893 4.640 -0.000 0.000 0.314 517 D C -1.927 174.470 176.300 0.163 0.000 1.210 517 D CA -1.650 52.423 54.000 0.122 0.000 0.756 517 D CB 0.969 41.834 40.800 0.108 0.000 1.222 517 D HN -0.043 nan 8.370 nan 0.000 0.521 518 P HA -0.047 nan 4.420 nan 0.000 0.222 518 P C 0.685 178.043 177.300 0.097 0.000 1.147 518 P CA 0.724 63.882 63.100 0.097 0.000 0.790 518 P CB 0.521 32.261 31.700 0.068 0.000 0.780 519 D N -1.801 118.666 120.400 0.111 0.000 2.277 519 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 519 D C 0.401 176.795 176.300 0.158 0.000 0.962 519 D CA 0.649 54.716 54.000 0.110 0.000 0.865 519 D CB -0.411 40.446 40.800 0.096 0.000 0.939 519 D HN 0.251 nan 8.370 nan 0.000 0.510 520 Y N 2.226 122.561 120.300 0.058 0.000 2.404 520 Y HA 0.220 4.770 4.550 0.000 0.000 0.344 520 Y C -0.330 175.620 175.900 0.084 0.000 0.970 520 Y CA -1.201 56.940 58.100 0.068 0.000 1.180 520 Y CB 0.196 38.710 38.460 0.089 0.000 1.138 520 Y HN -0.258 nan 8.280 nan 0.000 0.510 521 I N 8.369 128.748 120.570 -0.319 0.000 2.363 521 I HA 0.005 4.175 4.170 -0.000 0.000 0.292 521 I C 1.015 176.829 176.117 -0.505 0.000 1.075 521 I CA 0.019 61.145 61.300 -0.290 0.000 1.333 521 I CB 0.539 38.464 38.000 -0.125 0.000 1.415 521 I HN 0.590 nan 8.210 nan 0.000 0.502 522 V N 6.859 126.556 119.914 -0.363 0.000 2.379 522 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 522 V C 0.777 176.822 176.094 -0.081 0.000 1.044 522 V CA 1.415 63.558 62.300 -0.262 0.000 1.036 522 V CB -0.340 31.384 31.823 -0.165 0.000 0.664 522 V HN 0.852 nan 8.190 nan 0.000 0.453 523 M N -0.043 119.549 119.600 -0.013 0.000 2.578 523 M HA 0.633 5.113 4.480 -0.000 0.000 0.276 523 M C -1.531 174.835 176.300 0.111 0.000 1.245 523 M CA -0.755 54.596 55.300 0.086 0.000 0.871 523 M CB 2.374 35.056 32.600 0.136 0.000 1.722 523 M HN 0.154 nan 8.290 nan 0.000 0.473 524 Q N 1.827 121.699 119.800 0.119 0.000 2.389 524 Q HA 0.794 5.134 4.340 -0.000 0.000 0.277 524 Q C -2.247 173.790 176.000 0.062 0.000 1.082 524 Q CA -0.770 55.100 55.803 0.112 0.000 0.810 524 Q CB 3.087 31.948 28.738 0.204 0.000 1.374 524 Q HN 0.797 nan 8.270 nan 0.000 0.422 525 F N 0.542 120.265 119.950 -0.379 0.000 2.588 525 F HA 0.829 5.356 4.527 -0.000 0.000 0.314 525 F C -1.148 174.407 175.800 -0.408 0.000 1.134 525 F CA 0.081 57.801 58.000 -0.467 0.000 0.961 525 F CB 2.264 40.703 39.000 -0.933 0.000 1.239 525 F HN 0.885 nan 8.300 nan 0.000 0.448 526 G N 4.515 112.758 108.800 -0.927 0.000 2.601 526 G HA2 0.396 4.356 3.960 -0.000 0.000 0.291 526 G HA3 0.396 4.356 3.960 -0.000 0.000 0.291 526 G C -2.146 172.418 174.900 -0.561 0.000 1.456 526 G CA -1.270 43.357 45.100 -0.788 0.000 0.804 526 G HN 0.835 nan 8.290 nan 0.000 0.499 527 R N -0.334 119.861 120.500 -0.508 0.000 2.389 527 R HA 0.435 4.775 4.340 -0.000 0.000 0.295 527 R C 0.878 176.872 176.300 -0.510 0.000 1.075 527 R CA 0.147 55.809 56.100 -0.730 0.000 1.005 527 R CB 1.117 31.055 30.300 -0.603 0.000 0.987 527 R HN 0.742 nan 8.270 nan 0.000 0.452 528 V N 0.459 120.079 119.914 -0.490 0.000 3.556 528 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 528 V C 0.201 176.148 176.094 -0.244 0.000 1.422 528 V CA 0.568 62.694 62.300 -0.290 0.000 1.038 528 V CB 0.005 31.715 31.823 -0.190 0.000 0.850 528 V HN 0.776 nan 8.190 nan 0.000 0.437 529 A N 0.122 122.753 122.820 -0.315 0.000 2.467 529 A HA 0.671 4.991 4.320 -0.000 0.000 0.301 529 A C 0.502 177.956 177.584 -0.216 0.000 1.126 529 A CA 0.370 52.288 52.037 -0.199 0.000 0.632 529 A CB 0.820 19.748 19.000 -0.119 0.000 1.331 529 A HN 0.023 nan 8.150 nan 0.000 0.482 530 E N 0.134 120.277 120.200 -0.095 0.000 2.070 530 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 530 E C 0.259 176.880 176.600 0.035 0.000 1.004 530 E CA 2.486 58.871 56.400 -0.026 0.000 0.805 530 E CB 0.079 29.786 29.700 0.012 0.000 0.744 530 E HN 0.515 nan 8.360 nan 0.000 0.451 531 D N -0.480 119.955 120.400 0.057 0.000 2.571 531 D HA 0.135 4.775 4.640 -0.000 0.000 0.239 531 D C -0.893 175.557 176.300 0.251 0.000 1.267 531 D CA 0.002 54.123 54.000 0.203 0.000 0.823 531 D CB 1.175 42.069 40.800 0.157 0.000 1.056 531 D HN 0.063 nan 8.370 nan 0.000 0.494 532 V N -0.237 119.701 119.914 0.040 0.000 2.808 532 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 532 V C -1.996 173.953 176.094 -0.241 0.000 1.099 532 V CA -0.580 61.783 62.300 0.106 0.000 0.920 532 V CB 1.970 33.850 31.823 0.095 0.000 1.014 532 V HN -0.162 nan 8.190 nan 0.000 0.425 533 F N 2.881 122.888 119.950 0.095 0.000 2.563 533 F HA 0.774 5.301 4.527 -0.000 0.000 0.316 533 F C 0.650 176.442 175.800 -0.013 0.000 1.076 533 F CA -0.315 57.646 58.000 -0.066 0.000 0.921 533 F CB 2.519 41.452 39.000 -0.111 0.000 1.209 533 F HN 0.714 nan 8.300 nan 0.000 0.462 534 T N 0.305 114.880 114.554 0.036 0.000 2.922 534 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 534 T C -0.502 174.303 174.700 0.175 0.000 1.005 534 T CA -0.718 61.438 62.100 0.094 0.000 1.061 534 T CB 1.619 70.501 68.868 0.024 0.000 1.007 534 T HN 0.705 nan 8.240 nan 0.000 0.502 535 M N 2.456 122.207 119.600 0.252 0.000 2.183 535 M HA 0.340 4.820 4.480 -0.000 0.000 0.277 535 M C -2.239 174.213 176.300 0.254 0.000 0.995 535 M CA -0.562 54.928 55.300 0.317 0.000 0.969 535 M CB 1.612 34.460 32.600 0.414 0.000 1.659 535 M HN 0.664 nan 8.290 nan 0.000 0.462 536 D N 5.357 125.884 120.400 0.212 0.000 2.505 536 D HA 0.535 5.175 4.640 -0.000 0.000 0.249 536 D C -1.470 174.951 176.300 0.201 0.000 1.082 536 D CA 0.244 54.338 54.000 0.156 0.000 0.839 536 D CB 1.536 42.387 40.800 0.084 0.000 1.317 536 D HN 0.585 nan 8.370 nan 0.000 0.497 537 Y N -0.602 119.724 120.300 0.044 0.000 2.576 537 Y HA 0.695 5.245 4.550 -0.000 0.000 0.346 537 Y C -0.966 174.942 175.900 0.014 0.000 1.018 537 Y CA -0.997 57.111 58.100 0.014 0.000 1.050 537 Y CB 1.480 39.948 38.460 0.012 0.000 1.280 537 Y HN 0.150 nan 8.280 nan 0.000 0.474 538 N N -0.511 118.264 118.700 0.124 0.000 2.571 538 N HA 0.251 4.991 4.740 -0.000 0.000 0.273 538 N C -2.062 173.589 175.510 0.234 0.000 1.340 538 N CA -1.116 51.998 53.050 0.108 0.000 0.789 538 N CB 1.595 40.097 38.487 0.025 0.000 1.514 538 N HN 0.730 nan 8.380 nan 0.000 0.499 539 Y N 2.659 123.069 120.300 0.182 0.000 2.810 539 Y HA 0.056 4.606 4.550 -0.000 0.000 0.332 539 Y C -1.609 174.443 175.900 0.254 0.000 1.243 539 Y CA -0.356 57.847 58.100 0.171 0.000 1.537 539 Y CB 0.783 39.305 38.460 0.104 0.000 1.265 539 Y HN 0.482 nan 8.280 nan 0.000 0.572 540 P HA 0.082 nan 4.420 nan 0.000 0.275 540 P C -0.395 176.677 177.300 -0.379 0.000 1.310 540 P CA 0.328 62.865 63.100 -0.938 0.000 0.904 540 P CB 0.505 31.774 31.700 -0.718 0.000 1.381 541 L N 1.006 122.144 121.223 -0.141 0.000 2.452 541 L HA 0.173 4.513 4.340 -0.000 0.000 0.267 541 L C 1.301 178.127 176.870 -0.072 0.000 1.188 541 L CA -0.535 54.236 54.840 -0.115 0.000 0.821 541 L CB 0.265 42.270 42.059 -0.090 0.000 1.102 541 L HN 0.111 nan 8.230 nan 0.000 0.470 542 C N -0.036 119.134 119.300 -0.218 0.000 2.407 542 C HA 0.720 5.180 4.460 -0.000 0.000 0.366 542 C C 1.658 176.245 174.990 -0.672 0.000 1.213 542 C CA -0.350 58.495 59.018 -0.288 0.000 2.011 542 C CB 0.924 28.551 27.740 -0.189 0.000 2.306 542 C HN 0.974 nan 8.230 nan 0.000 0.527 543 A N 0.520 122.927 122.820 -0.688 0.000 1.927 543 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 543 A C 1.948 179.352 177.584 -0.300 0.000 1.185 543 A CA 2.359 54.032 52.037 -0.606 0.000 0.639 543 A CB -0.801 18.166 19.000 -0.055 0.000 0.820 543 A HN 1.206 nan 8.150 nan 0.000 0.451 544 L N -0.521 120.597 121.223 -0.176 0.000 2.109 544 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 544 L C 2.449 179.266 176.870 -0.087 0.000 1.086 544 L CA 2.161 56.973 54.840 -0.047 0.000 0.760 544 L CB -0.699 41.350 42.059 -0.016 0.000 0.910 544 L HN 0.511 nan 8.230 nan 0.000 0.437 545 Q N -0.477 119.222 119.800 -0.168 0.000 2.050 545 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 545 Q C 2.279 178.158 176.000 -0.202 0.000 0.980 545 Q CA 1.817 57.508 55.803 -0.187 0.000 0.840 545 Q CB -0.436 28.182 28.738 -0.200 0.000 0.898 545 Q HN 0.671 nan 8.270 nan 0.000 0.424 546 A N 0.520 123.187 122.820 -0.256 0.000 1.898 546 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 546 A C 1.884 179.411 177.584 -0.095 0.000 1.181 546 A CA 1.116 53.036 52.037 -0.195 0.000 0.620 546 A CB -0.739 18.085 19.000 -0.295 0.000 0.819 546 A HN 0.413 nan 8.150 nan 0.000 0.442 547 F N 1.127 120.930 119.950 -0.246 0.000 2.102 547 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 547 F C 2.578 178.218 175.800 -0.265 0.000 1.105 547 F CA 0.869 58.744 58.000 -0.209 0.000 1.239 547 F CB -0.826 38.083 39.000 -0.152 0.000 0.991 547 F HN 0.253 nan 8.300 nan 0.000 0.474 548 A N 0.585 123.249 122.820 -0.259 0.000 1.908 548 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 548 A C 2.377 179.678 177.584 -0.473 0.000 1.181 548 A CA 2.099 53.891 52.037 -0.409 0.000 0.627 548 A CB -1.269 17.580 19.000 -0.253 0.000 0.818 548 A HN 0.480 nan 8.150 nan 0.000 0.445 549 I N -0.388 119.961 120.570 -0.369 0.000 2.179 549 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 549 I C 2.990 178.839 176.117 -0.447 0.000 1.088 549 I CA 1.060 62.129 61.300 -0.385 0.000 1.357 549 I CB -0.334 37.502 38.000 -0.272 0.000 1.051 549 I HN 0.365 nan 8.210 nan 0.000 0.409 550 A N 0.871 123.413 122.820 -0.463 0.000 1.877 550 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 550 A C 2.311 179.412 177.584 -0.805 0.000 1.186 550 A CA 1.458 53.014 52.037 -0.803 0.000 0.620 550 A CB -0.968 17.479 19.000 -0.922 0.000 0.822 550 A HN 0.379 nan 8.150 nan 0.000 0.443 551 L N 0.552 121.301 121.223 -0.791 0.000 2.079 551 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 551 L C 3.055 179.433 176.870 -0.820 0.000 1.081 551 L CA 1.710 56.030 54.840 -0.866 0.000 0.752 551 L CB -0.540 40.790 42.059 -1.215 0.000 0.896 551 L HN 0.678 nan 8.230 nan 0.000 0.433 552 S N -0.817 114.375 115.700 -0.846 0.000 2.400 552 S HA -0.219 4.250 4.470 -0.000 0.000 0.232 552 S C 2.159 176.332 174.600 -0.712 0.000 1.025 552 S CA 1.399 58.976 58.200 -1.040 0.000 0.993 552 S CB -0.567 61.911 63.200 -1.204 0.000 0.808 552 S HN 0.562 nan 8.310 nan 0.000 0.478 553 S N 0.632 116.021 115.700 -0.518 0.000 2.423 553 S HA 0.044 4.514 4.470 -0.000 0.000 0.231 553 S C 1.531 175.879 174.600 -0.419 0.000 1.014 553 S CA 0.532 58.498 58.200 -0.390 0.000 0.965 553 S CB -1.003 62.064 63.200 -0.222 0.000 0.785 553 S HN 0.547 nan 8.310 nan 0.000 0.495 554 F N 1.896 121.638 119.950 -0.346 0.000 2.293 554 F HA 0.075 4.602 4.527 -0.000 0.000 0.300 554 F C 2.370 178.112 175.800 -0.097 0.000 1.086 554 F CA 1.067 58.941 58.000 -0.210 0.000 1.375 554 F CB -0.422 38.388 39.000 -0.316 0.000 1.045 554 F HN 0.257 nan 8.300 nan 0.000 0.516 555 D N -0.068 120.354 120.400 0.037 0.000 2.097 555 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 555 D C 0.771 177.119 176.300 0.079 0.000 0.984 555 D CA 0.729 54.815 54.000 0.144 0.000 0.826 555 D CB -0.106 40.839 40.800 0.243 0.000 0.973 555 D HN -0.097 nan 8.370 nan 0.000 0.460 556 S N 1.064 116.737 115.700 -0.044 0.000 3.116 556 S HA -0.106 4.364 4.470 -0.000 0.000 0.367 556 S C 0.100 174.685 174.600 -0.025 0.000 1.202 556 S CA 0.340 58.481 58.200 -0.097 0.000 1.018 556 S CB 0.109 63.130 63.200 -0.297 0.000 0.726 556 S HN 0.146 nan 8.310 nan 0.000 0.506 557 K N 1.831 122.225 120.400 -0.010 0.000 2.319 557 K HA 0.456 4.776 4.320 -0.000 0.000 0.265 557 K C 1.017 177.598 176.600 -0.032 0.000 1.000 557 K CA 0.419 56.701 56.287 -0.008 0.000 0.943 557 K CB 0.043 32.538 32.500 -0.008 0.000 0.950 557 K HN 0.795 nan 8.250 nan 0.000 0.485 558 L N -0.547 120.668 121.223 -0.014 0.000 3.608 558 L HA -0.146 4.194 4.340 -0.000 0.000 0.422 558 L C 0.482 177.349 176.870 -0.004 0.000 1.260 558 L CA 0.727 55.561 54.840 -0.010 0.000 0.889 558 L CB -2.939 39.107 42.059 -0.023 0.000 1.821 558 L HN 0.841 nan 8.230 nan 0.000 0.884 559 A N -0.572 122.256 122.820 0.014 0.000 2.475 559 A HA 0.509 4.829 4.320 -0.000 0.000 0.293 559 A C 0.586 178.200 177.584 0.049 0.000 1.252 559 A CA 0.558 52.614 52.037 0.033 0.000 0.920 559 A CB 0.241 19.275 19.000 0.056 0.000 1.125 559 A HN 2.124 nan 8.150 nan 0.000 0.528 560 C N 3.284 122.612 119.300 0.046 0.000 2.362 560 C HA 0.722 5.182 4.460 -0.000 0.000 0.309 560 C C 0.043 175.085 174.990 0.086 0.000 1.110 560 C CA 0.216 59.270 59.018 0.061 0.000 1.485 560 C CB -0.805 26.964 27.740 0.049 0.000 1.949 560 C HN 1.018 nan 8.230 nan 0.000 0.419 561 E N 0.000 120.265 120.200 0.109 0.000 2.725 561 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 561 E CA 0.000 56.487 56.400 0.146 0.000 0.976 561 E CB 0.000 29.783 29.700 0.139 0.000 0.812 561 E HN 0.000 nan 8.360 nan 0.000 0.440