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 2j9q_1_B DATA FIRST_RESID 353 DATA SEQUENCE NAVLLFEAAV QQDPKHMEAW QYLGTTQAEN EQELLAISAL RRCLELKPDN DATA SEQUENCE QTALMALAVS FTNESLQRQA CEILRDWLRY TPAYAHLVTP XXXXXXXXXX DATA SEQUENCE XXXXXXXXSL LSDSLFLEVK ELFLAAVRLD PTSIDPDVQC GLGVLFNLSG DATA SEQUENCE EYDKAVDCFT AALSVRPNDY LLWNKLGATL ANGNQSEEAV AAYRRALELQ DATA SEQUENCE PGYIRSRYNL GISCINLGAH REAVEHFLEA LNMQRKSRGP RGEGGAMSEN DATA SEQUENCE IWSTLRLALS MLGQSDAYGA ADARDLSTLL TMFGLPQ 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 353 N HA 0.000 nan 4.740 nan 0.000 0.220 353 N C 0.000 175.469 175.510 -0.068 0.000 1.280 353 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 353 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 354 A N 0.987 123.782 122.820 -0.042 0.000 1.968 354 A HA 0.133 4.452 4.320 -0.002 0.000 0.217 354 A C 1.931 179.496 177.584 -0.031 0.000 1.169 354 A CA 1.621 53.609 52.037 -0.082 0.000 0.638 354 A CB -0.483 18.544 19.000 0.045 0.000 0.812 354 A HN 0.093 nan 8.150 nan 0.000 0.446 355 V N 0.134 120.087 119.914 0.064 0.000 2.270 355 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 355 V C 2.512 178.633 176.094 0.045 0.000 1.043 355 V CA 1.855 64.227 62.300 0.121 0.000 1.014 355 V CB -0.793 31.093 31.823 0.105 0.000 0.645 355 V HN 0.572 nan 8.190 nan 0.000 0.447 356 L N -0.651 120.566 121.223 -0.010 0.000 2.127 356 L HA -0.200 4.139 4.340 -0.002 0.000 0.211 356 L C 2.345 179.166 176.870 -0.082 0.000 1.089 356 L CA 1.386 56.206 54.840 -0.034 0.000 0.757 356 L CB -0.506 41.532 42.059 -0.036 0.000 0.899 356 L HN 0.322 nan 8.230 nan 0.000 0.434 357 L N -1.697 119.426 121.223 -0.166 0.000 2.072 357 L HA -0.148 4.190 4.340 -0.002 0.000 0.205 357 L C 2.405 179.126 176.870 -0.248 0.000 1.079 357 L CA 1.253 55.938 54.840 -0.257 0.000 0.752 357 L CB -0.470 41.345 42.059 -0.406 0.000 0.906 357 L HN 0.113 nan 8.230 nan 0.000 0.436 358 F N 0.242 120.129 119.950 -0.104 0.000 2.234 358 F HA -0.162 4.364 4.527 -0.003 0.000 0.299 358 F C 2.520 178.184 175.800 -0.227 0.000 1.087 358 F CA 0.789 58.694 58.000 -0.157 0.000 1.340 358 F CB -0.178 38.754 39.000 -0.113 0.000 1.031 358 F HN 0.077 nan 8.300 nan 0.000 0.500 359 E N 0.360 120.553 120.200 -0.011 0.000 2.153 359 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 359 E C 2.348 178.881 176.600 -0.111 0.000 0.988 359 E CA 0.884 57.222 56.400 -0.103 0.000 0.811 359 E CB -0.216 29.459 29.700 -0.041 0.000 0.746 359 E HN 0.413 nan 8.360 nan 0.000 0.466 360 A N 1.224 123.992 122.820 -0.085 0.000 1.930 360 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 360 A C 2.329 179.863 177.584 -0.084 0.000 1.175 360 A CA 1.435 53.427 52.037 -0.075 0.000 0.627 360 A CB -0.355 18.601 19.000 -0.073 0.000 0.815 360 A HN 0.283 nan 8.150 nan 0.000 0.443 361 A N -0.057 122.701 122.820 -0.104 0.000 1.929 361 A HA 0.067 4.386 4.320 -0.002 0.000 0.216 361 A C 2.247 179.740 177.584 -0.152 0.000 1.176 361 A CA 1.769 53.737 52.037 -0.115 0.000 0.628 361 A CB -1.023 17.897 19.000 -0.133 0.000 0.816 361 A HN 1.126 nan 8.150 nan 0.000 0.444 362 V N -2.557 117.195 119.914 -0.271 0.000 2.667 362 V HA -0.192 3.927 4.120 -0.002 0.000 0.252 362 V C 1.943 177.948 176.094 -0.149 0.000 1.065 362 V CA 2.041 64.095 62.300 -0.409 0.000 1.083 362 V CB -0.864 30.283 31.823 -1.125 0.000 0.692 362 V HN 0.580 nan 8.190 nan 0.000 0.468 363 Q N 0.937 120.678 119.800 -0.098 0.000 2.062 363 Q HA -0.135 4.204 4.340 -0.002 0.000 0.196 363 Q C 2.436 178.444 176.000 0.013 0.000 0.967 363 Q CA 1.736 57.533 55.803 -0.010 0.000 0.832 363 Q CB -0.192 28.538 28.738 -0.012 0.000 0.899 363 Q HN 0.926 nan 8.270 nan 0.000 0.442 364 Q N 0.187 119.985 119.800 -0.003 0.000 2.378 364 Q HA -0.087 4.252 4.340 -0.002 0.000 0.205 364 Q C -0.210 175.812 176.000 0.037 0.000 0.954 364 Q CA 1.114 56.925 55.803 0.015 0.000 0.901 364 Q CB 0.370 29.111 28.738 0.004 0.000 0.981 364 Q HN -0.024 nan 8.270 nan 0.000 0.483 365 D N 0.003 120.429 120.400 0.044 0.000 2.586 365 D HA 0.248 4.887 4.640 -0.002 0.000 0.254 365 D C -2.337 174.037 176.300 0.124 0.000 1.248 365 D CA -2.093 51.962 54.000 0.092 0.000 0.843 365 D CB 1.499 42.381 40.800 0.136 0.000 1.332 365 D HN -0.126 nan 8.370 nan 0.000 0.523 366 P HA -0.096 nan 4.420 nan 0.000 0.222 366 P C 1.037 178.516 177.300 0.298 0.000 1.147 366 P CA 0.920 64.186 63.100 0.276 0.000 0.790 366 P CB 0.403 32.244 31.700 0.235 0.000 0.780 367 K N -1.288 119.226 120.400 0.190 0.000 2.026 367 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 367 K C 1.019 177.730 176.600 0.185 0.000 1.048 367 K CA 0.589 56.962 56.287 0.144 0.000 0.929 367 K CB -0.875 31.671 32.500 0.077 0.000 0.713 367 K HN 0.274 nan 8.250 nan 0.000 0.439 368 H N 1.299 120.437 119.070 0.113 0.000 3.282 368 H HA -0.099 4.456 4.556 -0.002 0.000 0.242 368 H C 1.280 176.708 175.328 0.166 0.000 0.880 368 H CA -0.309 55.798 56.048 0.098 0.000 1.392 368 H CB 0.332 30.124 29.762 0.049 0.000 1.525 368 H HN 0.116 nan 8.280 nan 0.000 0.515 369 M N 3.430 123.190 119.600 0.268 0.000 2.200 369 M HA -0.124 4.355 4.480 -0.002 0.000 0.265 369 M C 1.672 178.134 176.300 0.271 0.000 1.066 369 M CA 1.699 57.155 55.300 0.260 0.000 1.127 369 M CB -0.159 32.510 32.600 0.115 0.000 1.379 369 M HN 0.731 nan 8.290 nan 0.000 0.420 370 E N -0.305 120.083 120.200 0.312 0.000 2.478 370 E HA -0.035 4.314 4.350 -0.002 0.000 0.198 370 E C 1.622 178.338 176.600 0.193 0.000 1.046 370 E CA 0.622 57.182 56.400 0.265 0.000 0.870 370 E CB 0.182 30.060 29.700 0.296 0.000 0.818 370 E HN 0.564 nan 8.360 nan 0.000 0.527 371 A N 0.077 122.982 122.820 0.142 0.000 1.855 371 A HA -0.111 4.208 4.320 -0.002 0.000 0.213 371 A C 1.628 179.105 177.584 -0.179 0.000 1.195 371 A CA 0.657 52.598 52.037 -0.160 0.000 0.610 371 A CB -0.927 17.891 19.000 -0.304 0.000 0.837 371 A HN 0.435 nan 8.150 nan 0.000 0.444 372 W N 0.345 121.634 121.300 -0.019 0.000 2.342 372 W HA -0.198 4.460 4.660 -0.003 0.000 0.297 372 W C 2.600 179.076 176.519 -0.071 0.000 1.213 372 W CA 1.599 58.928 57.345 -0.026 0.000 1.251 372 W CB -0.178 29.282 29.460 -0.001 0.000 1.136 372 W HN 0.543 nan 8.180 nan 0.000 0.526 373 Q N -0.233 119.647 119.800 0.132 0.000 1.985 373 Q HA -0.297 4.041 4.340 -0.002 0.000 0.207 373 Q C 1.915 177.812 176.000 -0.172 0.000 0.996 373 Q CA 2.254 58.033 55.803 -0.040 0.000 0.851 373 Q CB -0.966 27.702 28.738 -0.117 0.000 0.921 373 Q HN 0.410 nan 8.270 nan 0.000 0.418 374 Y N -0.215 119.924 120.300 -0.269 0.000 2.439 374 Y HA -0.147 4.401 4.550 -0.002 0.000 0.292 374 Y C 2.007 177.606 175.900 -0.502 0.000 1.130 374 Y CA 0.358 58.191 58.100 -0.445 0.000 1.254 374 Y CB 0.179 38.192 38.460 -0.745 0.000 1.000 374 Y HN 0.288 nan 8.280 nan 0.000 0.554 375 L N -0.346 120.683 121.223 -0.324 0.000 2.156 375 L HA 0.002 4.341 4.340 -0.002 0.000 0.208 375 L C 2.212 179.148 176.870 0.111 0.000 1.095 375 L CA 1.934 56.743 54.840 -0.052 0.000 0.770 375 L CB -1.062 40.975 42.059 -0.037 0.000 0.914 375 L HN 0.144 nan 8.230 nan 0.000 0.439 376 G N -1.627 107.245 108.800 0.121 0.000 2.395 376 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.214 376 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.214 376 G C 1.497 176.477 174.900 0.134 0.000 1.177 376 G CA 1.049 46.253 45.100 0.174 0.000 0.794 376 G HN 0.483 nan 8.290 nan 0.000 0.532 377 T N -1.228 113.362 114.554 0.060 0.000 2.821 377 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 377 T C 2.190 176.968 174.700 0.130 0.000 1.046 377 T CA 2.005 64.136 62.100 0.052 0.000 1.139 377 T CB -0.752 68.116 68.868 0.000 0.000 0.871 377 T HN 0.117 nan 8.240 nan 0.000 0.454 378 T N 1.531 116.187 114.554 0.170 0.000 3.118 378 T HA 0.086 4.435 4.350 -0.002 0.000 0.260 378 T C 1.740 176.552 174.700 0.187 0.000 1.139 378 T CA 0.439 62.666 62.100 0.212 0.000 1.085 378 T CB -0.086 68.967 68.868 0.308 0.000 0.934 378 T HN 0.376 nan 8.240 nan 0.000 0.518 379 Q N -0.269 119.639 119.800 0.180 0.000 2.352 379 Q HA 0.349 4.687 4.340 -0.002 0.000 0.212 379 Q C 2.333 178.450 176.000 0.195 0.000 0.888 379 Q CA 0.241 56.151 55.803 0.179 0.000 0.934 379 Q CB 0.221 29.072 28.738 0.189 0.000 1.093 379 Q HN 0.553 nan 8.270 nan 0.000 0.523 380 A N 2.065 124.998 122.820 0.189 0.000 1.826 380 A HA -0.098 4.221 4.320 -0.002 0.000 0.214 380 A C 0.958 178.633 177.584 0.152 0.000 1.212 380 A CA 0.637 52.782 52.037 0.180 0.000 0.605 380 A CB -0.504 18.530 19.000 0.057 0.000 0.861 380 A HN 0.395 nan 8.150 nan 0.000 0.447 381 E N 0.007 120.296 120.200 0.148 0.000 2.373 381 E HA 0.312 4.660 4.350 -0.002 0.000 0.267 381 E C -0.409 176.267 176.600 0.127 0.000 1.032 381 E CA -0.070 56.415 56.400 0.142 0.000 0.889 381 E CB 0.066 29.875 29.700 0.183 0.000 0.984 381 E HN 0.477 nan 8.360 nan 0.000 0.425 382 N N 1.688 120.447 118.700 0.098 0.000 2.469 382 N HA -0.169 4.570 4.740 -0.002 0.000 0.283 382 N C -1.384 174.183 175.510 0.094 0.000 1.326 382 N CA 0.248 53.350 53.050 0.087 0.000 0.646 382 N CB -0.318 38.227 38.487 0.095 0.000 0.894 382 N HN 0.615 nan 8.380 nan 0.000 0.533 383 E N 2.627 122.874 120.200 0.078 0.000 1.932 383 E HA 0.053 4.402 4.350 -0.002 0.000 0.275 383 E C -0.489 176.163 176.600 0.086 0.000 1.159 383 E CA -0.039 56.413 56.400 0.088 0.000 0.905 383 E CB 0.632 30.370 29.700 0.065 0.000 1.059 383 E HN 0.262 nan 8.360 nan 0.000 0.400 384 Q N 2.384 122.249 119.800 0.109 0.000 2.327 384 Q HA 0.080 4.419 4.340 -0.002 0.000 0.270 384 Q C 0.246 176.312 176.000 0.109 0.000 1.022 384 Q CA -0.307 55.553 55.803 0.095 0.000 0.773 384 Q CB 1.953 30.747 28.738 0.094 0.000 1.251 384 Q HN 0.459 nan 8.270 nan 0.000 0.457 385 E N 2.145 122.385 120.200 0.068 0.000 2.015 385 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 385 E C 1.104 177.665 176.600 -0.065 0.000 0.991 385 E CA 1.511 57.925 56.400 0.023 0.000 0.802 385 E CB 0.188 29.884 29.700 -0.007 0.000 0.759 385 E HN 0.494 nan 8.360 nan 0.000 0.447 386 L N 0.042 121.241 121.223 -0.040 0.000 2.131 386 L HA -0.000 4.339 4.340 -0.002 0.000 0.206 386 L C 2.282 179.154 176.870 0.002 0.000 1.087 386 L CA 0.971 55.777 54.840 -0.057 0.000 0.767 386 L CB -0.489 41.554 42.059 -0.027 0.000 0.917 386 L HN 0.194 nan 8.230 nan 0.000 0.441 387 L N -0.839 120.417 121.223 0.056 0.000 2.191 387 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 387 L C 2.561 179.525 176.870 0.157 0.000 1.103 387 L CA 1.081 55.985 54.840 0.106 0.000 0.769 387 L CB -0.708 41.416 42.059 0.109 0.000 0.908 387 L HN 0.285 nan 8.230 nan 0.000 0.438 388 A N -0.100 122.828 122.820 0.181 0.000 1.935 388 A HA -0.021 4.298 4.320 -0.002 0.000 0.214 388 A C 2.182 179.976 177.584 0.350 0.000 1.178 388 A CA 0.776 52.994 52.037 0.301 0.000 0.640 388 A CB -0.345 18.918 19.000 0.439 0.000 0.825 388 A HN 0.297 nan 8.150 nan 0.000 0.447 389 I N -0.807 119.831 120.570 0.113 0.000 2.202 389 I HA -0.199 3.970 4.170 -0.002 0.000 0.242 389 I C 2.810 178.967 176.117 0.067 0.000 1.091 389 I CA 1.412 62.700 61.300 -0.020 0.000 1.368 389 I CB -0.269 37.513 38.000 -0.364 0.000 1.058 389 I HN 0.382 nan 8.210 nan 0.000 0.410 390 S N 0.757 116.485 115.700 0.047 0.000 2.365 390 S HA -0.254 4.215 4.470 -0.002 0.000 0.225 390 S C 2.214 176.830 174.600 0.026 0.000 1.039 390 S CA 1.678 59.898 58.200 0.034 0.000 1.033 390 S CB -0.288 62.949 63.200 0.061 0.000 0.887 390 S HN 0.481 nan 8.310 nan 0.000 0.447 391 A N 0.589 123.510 122.820 0.168 0.000 2.019 391 A HA 0.079 4.398 4.320 -0.002 0.000 0.219 391 A C 2.146 179.807 177.584 0.128 0.000 1.164 391 A CA 1.305 53.516 52.037 0.291 0.000 0.644 391 A CB -0.563 18.721 19.000 0.474 0.000 0.805 391 A HN 0.583 nan 8.150 nan 0.000 0.449 392 L N -1.517 119.784 121.223 0.129 0.000 2.209 392 L HA -0.011 4.328 4.340 -0.002 0.000 0.207 392 L C 2.748 179.630 176.870 0.019 0.000 1.094 392 L CA 0.592 55.500 54.840 0.114 0.000 0.790 392 L CB -0.289 41.907 42.059 0.228 0.000 0.932 392 L HN 0.277 nan 8.230 nan 0.000 0.447 393 R N -0.216 120.273 120.500 -0.018 0.000 2.075 393 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 393 R C 2.205 178.322 176.300 -0.305 0.000 1.126 393 R CA 0.840 56.882 56.100 -0.096 0.000 0.963 393 R CB -0.151 30.126 30.300 -0.039 0.000 0.858 393 R HN 0.233 nan 8.270 nan 0.000 0.435 394 R N -0.050 120.195 120.500 -0.425 0.000 2.237 394 R HA -0.071 4.268 4.340 -0.002 0.000 0.219 394 R C 2.133 177.999 176.300 -0.724 0.000 1.080 394 R CA 0.519 56.150 56.100 -0.783 0.000 0.995 394 R CB -0.914 28.471 30.300 -1.525 0.000 0.875 394 R HN 0.288 nan 8.270 nan 0.000 0.462 395 C N 0.131 119.204 119.300 -0.379 0.000 2.538 395 C HA 0.138 4.597 4.460 -0.002 0.000 0.281 395 C C 2.642 177.503 174.990 -0.214 0.000 1.320 395 C CA 0.002 58.916 59.018 -0.174 0.000 1.714 395 C CB -0.874 26.865 27.740 -0.001 0.000 2.095 395 C HN 0.377 nan 8.230 nan 0.000 0.497 396 L N 0.747 121.819 121.223 -0.251 0.000 2.079 396 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 396 L C 2.501 179.005 176.870 -0.610 0.000 1.081 396 L CA 1.805 56.448 54.840 -0.328 0.000 0.752 396 L CB -0.677 41.252 42.059 -0.216 0.000 0.896 396 L HN 0.446 nan 8.230 nan 0.000 0.433 397 E N -0.305 119.418 120.200 -0.795 0.000 2.268 397 E HA -0.078 4.271 4.350 -0.002 0.000 0.195 397 E C 1.049 177.426 176.600 -0.371 0.000 0.995 397 E CA 0.342 56.265 56.400 -0.795 0.000 0.836 397 E CB 0.103 29.431 29.700 -0.620 0.000 0.763 397 E HN 0.416 nan 8.360 nan 0.000 0.491 398 L N 0.254 121.311 121.223 -0.277 0.000 2.895 398 L HA 0.164 4.503 4.340 -0.002 0.000 0.168 398 L C 0.838 177.641 176.870 -0.112 0.000 1.252 398 L CA -0.667 54.084 54.840 -0.147 0.000 1.305 398 L CB -0.036 41.969 42.059 -0.090 0.000 2.208 398 L HN -0.184 nan 8.230 nan 0.000 0.503 399 K N 1.311 121.671 120.400 -0.066 0.000 2.245 399 K HA 0.066 4.385 4.320 -0.002 0.000 0.281 399 K C -1.815 174.745 176.600 -0.067 0.000 1.079 399 K CA -1.196 55.057 56.287 -0.057 0.000 1.000 399 K CB 0.572 33.050 32.500 -0.037 0.000 1.038 399 K HN 0.181 nan 8.250 nan 0.000 0.430 400 P HA -0.082 nan 4.420 nan 0.000 0.221 400 P C -0.589 176.649 177.300 -0.103 0.000 1.155 400 P CA 0.468 63.498 63.100 -0.116 0.000 0.812 400 P CB -0.042 31.569 31.700 -0.147 0.000 0.801 401 D N 0.185 120.530 120.400 -0.092 0.000 2.455 401 D HA -0.031 4.607 4.640 -0.002 0.000 0.241 401 D C 0.344 176.624 176.300 -0.033 0.000 1.138 401 D CA 0.194 54.150 54.000 -0.073 0.000 0.877 401 D CB 1.208 41.967 40.800 -0.068 0.000 1.187 401 D HN 0.196 nan 8.370 nan 0.000 0.451 402 N N 0.925 119.620 118.700 -0.009 0.000 2.666 402 N HA -0.096 4.643 4.740 -0.002 0.000 0.369 402 N C -0.759 174.772 175.510 0.035 0.000 0.609 402 N CA -0.033 53.025 53.050 0.013 0.000 1.718 402 N CB 0.466 38.962 38.487 0.015 0.000 1.155 402 N HN 0.406 nan 8.380 nan 0.000 1.821 403 Q N -0.766 119.066 119.800 0.054 0.000 2.869 403 Q HA 0.356 4.695 4.340 -0.002 0.000 0.322 403 Q C -0.079 175.976 176.000 0.093 0.000 0.832 403 Q CA 0.189 56.031 55.803 0.066 0.000 0.791 403 Q CB 0.655 29.420 28.738 0.045 0.000 1.412 403 Q HN 0.294 nan 8.270 nan 0.000 0.483 404 T N 0.048 114.647 114.554 0.075 0.000 2.684 404 T HA -0.296 4.053 4.350 -0.002 0.000 0.267 404 T C 1.631 176.355 174.700 0.041 0.000 1.032 404 T CA 2.350 64.485 62.100 0.058 0.000 1.155 404 T CB -0.907 67.963 68.868 0.003 0.000 0.857 404 T HN 0.691 nan 8.240 nan 0.000 0.457 405 A N 2.368 125.186 122.820 -0.004 0.000 1.957 405 A HA -0.242 4.076 4.320 -0.002 0.000 0.224 405 A C 2.263 179.833 177.584 -0.024 0.000 1.287 405 A CA 2.509 54.504 52.037 -0.071 0.000 0.682 405 A CB -1.103 17.824 19.000 -0.121 0.000 0.833 405 A HN 0.633 nan 8.150 nan 0.000 0.482 406 L N -3.331 117.938 121.223 0.077 0.000 2.191 406 L HA 0.039 4.378 4.340 -0.002 0.000 0.212 406 L C 1.950 178.985 176.870 0.274 0.000 1.103 406 L CA 1.406 56.352 54.840 0.176 0.000 0.769 406 L CB -0.965 41.221 42.059 0.213 0.000 0.908 406 L HN 0.233 nan 8.230 nan 0.000 0.438 407 M N 0.319 120.046 119.600 0.211 0.000 2.568 407 M HA 0.274 4.753 4.480 -0.002 0.000 0.226 407 M C 1.869 178.126 176.300 -0.072 0.000 1.148 407 M CA 0.466 55.784 55.300 0.029 0.000 1.007 407 M CB -0.753 31.790 32.600 -0.096 0.000 1.651 407 M HN 0.457 nan 8.290 nan 0.000 0.488 408 A N 0.338 123.113 122.820 -0.075 0.000 2.168 408 A HA -0.062 4.257 4.320 -0.002 0.000 0.215 408 A C 1.909 179.352 177.584 -0.234 0.000 1.152 408 A CA 0.752 52.697 52.037 -0.153 0.000 0.716 408 A CB -0.616 18.296 19.000 -0.145 0.000 0.794 408 A HN 0.554 nan 8.150 nan 0.000 0.465 409 L N -1.941 119.177 121.223 -0.175 0.000 2.017 409 L HA 0.107 4.446 4.340 -0.002 0.000 0.208 409 L C 1.732 178.321 176.870 -0.468 0.000 1.073 409 L CA 1.882 56.536 54.840 -0.311 0.000 0.745 409 L CB -1.064 41.075 42.059 0.134 0.000 0.894 409 L HN 0.145 nan 8.230 nan 0.000 0.432 410 A N -0.987 121.722 122.820 -0.186 0.000 3.202 410 A HA 0.608 4.927 4.320 -0.002 0.000 0.258 410 A C 0.850 178.352 177.584 -0.136 0.000 1.572 410 A CA 0.248 52.215 52.037 -0.116 0.000 1.241 410 A CB -0.542 18.398 19.000 -0.100 0.000 1.127 410 A HN 0.282 nan 8.150 nan 0.000 0.648 411 V N -1.254 118.535 119.914 -0.208 0.000 3.474 411 V HA -0.040 4.079 4.120 -0.002 0.000 0.195 411 V C 2.179 178.216 176.094 -0.095 0.000 1.431 411 V CA 1.207 63.428 62.300 -0.132 0.000 1.268 411 V CB -0.232 31.505 31.823 -0.144 0.000 1.195 411 V HN 0.459 nan 8.190 nan 0.000 0.542 412 S N 0.687 116.264 115.700 -0.204 0.000 2.406 412 S HA 0.028 4.496 4.470 -0.002 0.000 0.228 412 S C 1.715 176.356 174.600 0.069 0.000 1.020 412 S CA 1.552 59.701 58.200 -0.085 0.000 0.965 412 S CB -0.302 62.822 63.200 -0.125 0.000 0.798 412 S HN 0.569 nan 8.310 nan 0.000 0.488 413 F N 1.698 121.681 119.950 0.055 0.000 2.293 413 F HA -0.032 4.494 4.527 -0.001 0.000 0.297 413 F C 2.691 178.516 175.800 0.041 0.000 1.089 413 F CA 0.470 58.498 58.000 0.047 0.000 1.377 413 F CB -0.807 38.220 39.000 0.046 0.000 1.051 413 F HN 0.118 nan 8.300 nan 0.000 0.511 414 T N -0.349 114.308 114.554 0.172 0.000 2.904 414 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 414 T C 1.683 176.443 174.700 0.100 0.000 1.059 414 T CA 0.922 63.090 62.100 0.115 0.000 1.137 414 T CB -0.291 68.623 68.868 0.077 0.000 0.879 414 T HN 0.218 nan 8.240 nan 0.000 0.467 415 N N 1.190 119.947 118.700 0.095 0.000 2.244 415 N HA -0.073 4.666 4.740 -0.002 0.000 0.183 415 N C 1.820 177.388 175.510 0.097 0.000 1.016 415 N CA 0.875 53.979 53.050 0.089 0.000 0.866 415 N CB -0.072 38.465 38.487 0.085 0.000 0.980 415 N HN 0.462 nan 8.380 nan 0.000 0.430 416 E N 0.588 120.861 120.200 0.122 0.000 2.216 416 E HA 0.032 4.381 4.350 -0.002 0.000 0.192 416 E C 0.015 176.668 176.600 0.087 0.000 0.988 416 E CA 0.232 56.697 56.400 0.108 0.000 0.834 416 E CB 0.008 29.789 29.700 0.134 0.000 0.772 416 E HN 0.056 nan 8.360 nan 0.000 0.479 417 S N 0.117 115.876 115.700 0.098 0.000 3.884 417 S HA -0.154 4.315 4.470 -0.002 0.000 0.374 417 S C 0.120 174.752 174.600 0.052 0.000 0.971 417 S CA 0.016 58.259 58.200 0.072 0.000 1.152 417 S CB -1.942 61.291 63.200 0.054 0.000 0.877 417 S HN 0.225 nan 8.310 nan 0.000 0.491 418 L N 1.592 122.856 121.223 0.069 0.000 2.360 418 L HA 0.193 4.532 4.340 -0.002 0.000 0.276 418 L C 1.726 178.616 176.870 0.034 0.000 1.121 418 L CA -0.369 54.494 54.840 0.038 0.000 0.845 418 L CB 0.422 42.495 42.059 0.022 0.000 1.143 418 L HN 0.352 nan 8.230 nan 0.000 0.452 419 Q N 2.949 122.756 119.800 0.013 0.000 1.909 419 Q HA -0.083 4.256 4.340 -0.002 0.000 0.209 419 Q C 1.927 177.952 176.000 0.041 0.000 0.974 419 Q CA 1.024 56.832 55.803 0.008 0.000 0.851 419 Q CB -0.132 28.592 28.738 -0.023 0.000 0.904 419 Q HN 0.570 nan 8.270 nan 0.000 0.445 420 R N 0.556 121.074 120.500 0.031 0.000 2.120 420 R HA -0.170 4.169 4.340 -0.002 0.000 0.234 420 R C 2.048 178.369 176.300 0.035 0.000 1.123 420 R CA 1.472 57.596 56.100 0.040 0.000 0.975 420 R CB 0.168 30.483 30.300 0.026 0.000 0.866 420 R HN 0.204 nan 8.270 nan 0.000 0.446 421 Q N -0.230 119.581 119.800 0.018 0.000 2.062 421 Q HA 0.104 4.443 4.340 -0.002 0.000 0.196 421 Q C 2.030 178.040 176.000 0.017 0.000 0.967 421 Q CA 1.701 57.504 55.803 0.000 0.000 0.832 421 Q CB -0.093 28.622 28.738 -0.038 0.000 0.899 421 Q HN 0.416 nan 8.270 nan 0.000 0.442 422 A N -0.314 122.529 122.820 0.039 0.000 1.929 422 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 422 A C 2.195 179.842 177.584 0.104 0.000 1.176 422 A CA 1.156 53.251 52.037 0.096 0.000 0.628 422 A CB -0.907 18.172 19.000 0.132 0.000 0.816 422 A HN 0.498 nan 8.150 nan 0.000 0.444 423 C N -0.861 118.493 119.300 0.090 0.000 2.440 423 C HA -0.062 4.396 4.460 -0.002 0.000 0.278 423 C C 2.611 177.657 174.990 0.093 0.000 1.295 423 C CA 1.173 60.244 59.018 0.088 0.000 1.738 423 C CB -1.090 26.724 27.740 0.124 0.000 1.987 423 C HN 0.772 nan 8.230 nan 0.000 0.492 424 E N 0.400 120.650 120.200 0.082 0.000 2.110 424 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 424 E C 2.085 178.754 176.600 0.114 0.000 0.988 424 E CA 0.897 57.344 56.400 0.078 0.000 0.804 424 E CB -0.088 29.643 29.700 0.052 0.000 0.745 424 E HN 0.442 nan 8.360 nan 0.000 0.458 425 I N 1.052 121.701 120.570 0.130 0.000 2.315 425 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 425 I C 2.088 178.365 176.117 0.266 0.000 1.117 425 I CA 1.178 62.592 61.300 0.190 0.000 1.404 425 I CB -0.469 37.651 38.000 0.200 0.000 1.071 425 I HN 0.275 nan 8.210 nan 0.000 0.419 426 L N -0.216 121.150 121.223 0.239 0.000 2.156 426 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 426 L C 2.674 179.819 176.870 0.458 0.000 1.095 426 L CA 0.836 55.874 54.840 0.331 0.000 0.770 426 L CB -0.523 41.597 42.059 0.102 0.000 0.914 426 L HN 0.171 nan 8.230 nan 0.000 0.439 427 R N 0.198 120.871 120.500 0.288 0.000 2.081 427 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 427 R C 1.770 178.148 176.300 0.129 0.000 1.131 427 R CA 1.709 57.924 56.100 0.191 0.000 0.960 427 R CB -0.071 30.285 30.300 0.094 0.000 0.856 427 R HN 0.316 nan 8.270 nan 0.000 0.436 428 D N -0.578 119.911 120.400 0.149 0.000 2.144 428 D HA -0.201 4.438 4.640 -0.002 0.000 0.200 428 D C 1.369 177.793 176.300 0.206 0.000 0.978 428 D CA 0.908 54.968 54.000 0.101 0.000 0.833 428 D CB -0.403 40.515 40.800 0.198 0.000 0.961 428 D HN 0.350 nan 8.370 nan 0.000 0.470 429 W N 1.128 122.510 121.300 0.137 0.000 2.318 429 W HA -0.245 4.414 4.660 -0.002 0.000 0.313 429 W C 1.822 178.376 176.519 0.058 0.000 1.221 429 W CA 1.041 58.469 57.345 0.139 0.000 1.266 429 W CB -0.209 29.355 29.460 0.172 0.000 1.150 429 W HN -0.080 nan 8.180 nan 0.000 0.496 430 L N 1.006 122.394 121.223 0.274 0.000 1.994 430 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 430 L C 2.628 179.475 176.870 -0.038 0.000 1.071 430 L CA 2.641 57.518 54.840 0.062 0.000 0.745 430 L CB -1.943 40.033 42.059 -0.139 0.000 0.892 430 L HN 0.128 nan 8.230 nan 0.000 0.431 431 R N -1.230 119.207 120.500 -0.104 0.000 2.148 431 R HA -0.174 4.165 4.340 -0.002 0.000 0.227 431 R C 1.543 177.701 176.300 -0.236 0.000 1.103 431 R CA 1.519 57.495 56.100 -0.205 0.000 0.983 431 R CB -1.305 28.813 30.300 -0.303 0.000 0.874 431 R HN 0.412 nan 8.270 nan 0.000 0.451 432 Y N 0.799 121.033 120.300 -0.110 0.000 2.495 432 Y HA 0.285 4.834 4.550 -0.002 0.000 0.293 432 Y C -0.171 175.566 175.900 -0.272 0.000 1.186 432 Y CA -0.516 57.487 58.100 -0.161 0.000 1.266 432 Y CB 0.699 39.074 38.460 -0.141 0.000 1.101 432 Y HN -0.011 nan 8.280 nan 0.000 0.517 433 T N 0.583 115.026 114.554 -0.184 0.000 2.807 433 T HA 0.162 4.511 4.350 -0.002 0.000 0.279 433 T C -1.898 172.686 174.700 -0.194 0.000 0.993 433 T CA -1.665 60.261 62.100 -0.289 0.000 0.970 433 T CB 1.873 70.437 68.868 -0.506 0.000 0.950 433 T HN -0.120 nan 8.240 nan 0.000 0.441 434 P HA -0.112 nan 4.420 nan 0.000 0.215 434 P C 1.493 178.669 177.300 -0.208 0.000 1.153 434 P CA 0.900 63.910 63.100 -0.151 0.000 0.853 434 P CB 0.051 31.670 31.700 -0.135 0.000 0.788 435 A N -1.636 120.952 122.820 -0.386 0.000 1.978 435 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 435 A C 0.970 178.138 177.584 -0.693 0.000 1.170 435 A CA 1.583 53.225 52.037 -0.658 0.000 0.636 435 A CB -1.464 16.890 19.000 -1.077 0.000 0.810 435 A HN 0.261 nan 8.150 nan 0.000 0.448 436 Y N -2.048 118.234 120.300 -0.031 0.000 2.715 436 Y HA 0.559 5.108 4.550 -0.002 0.000 0.255 436 Y C 1.845 177.655 175.900 -0.150 0.000 1.139 436 Y CA -0.695 57.334 58.100 -0.118 0.000 1.151 436 Y CB -0.721 37.640 38.460 -0.164 0.000 1.201 436 Y HN 0.221 nan 8.280 nan 0.000 0.556 437 A N 0.295 123.137 122.820 0.037 0.000 1.883 437 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 437 A C 1.430 179.022 177.584 0.013 0.000 1.186 437 A CA 1.565 53.604 52.037 0.002 0.000 0.624 437 A CB -1.089 17.913 19.000 0.005 0.000 0.822 437 A HN 0.604 nan 8.150 nan 0.000 0.444 438 H N 1.795 120.841 119.070 -0.040 0.000 4.163 438 H HA 0.152 4.707 4.556 -0.002 0.000 0.214 438 H C 0.959 176.274 175.328 -0.022 0.000 1.465 438 H CA 0.330 56.359 56.048 -0.032 0.000 1.517 438 H CB -0.589 29.156 29.762 -0.028 0.000 1.790 438 H HN 0.372 nan 8.280 nan 0.000 0.743 439 L N 0.697 121.831 121.223 -0.149 0.000 2.022 439 L HA 0.077 4.416 4.340 -0.002 0.000 0.204 439 L C 0.924 177.722 176.870 -0.120 0.000 1.076 439 L CA 0.256 54.989 54.840 -0.178 0.000 0.749 439 L CB -1.596 40.380 42.059 -0.137 0.000 0.903 439 L HN 0.242 nan 8.230 nan 0.000 0.439 440 V N 2.167 122.038 119.914 -0.073 0.000 4.923 440 V HA -0.225 3.894 4.120 -0.002 0.000 0.378 440 V C 1.561 177.622 176.094 -0.054 0.000 0.678 440 V CA 0.804 63.074 62.300 -0.049 0.000 1.503 440 V CB -2.445 29.362 31.823 -0.027 0.000 1.812 440 V HN 0.727 nan 8.190 nan 0.000 0.469 441 T N 3.077 117.601 114.554 -0.051 0.000 2.732 441 T HA 0.027 4.376 4.350 -0.002 0.000 0.261 441 T C -0.459 174.218 174.700 -0.038 0.000 1.040 441 T CA 1.765 63.837 62.100 -0.048 0.000 1.145 441 T CB -0.360 68.483 68.868 -0.041 0.000 0.866 441 T HN 0.743 nan 8.240 nan 0.000 0.427 462 L N 1.966 123.184 121.223 -0.009 0.000 2.333 462 L HA 0.555 4.893 4.340 -0.002 0.000 0.269 462 L C 0.536 177.409 176.870 0.005 0.000 1.010 462 L CA -0.775 54.065 54.840 -0.000 0.000 0.818 462 L CB 1.772 43.834 42.059 0.004 0.000 1.306 462 L HN 0.267 nan 8.230 nan 0.000 0.430 463 L N 0.795 122.022 121.223 0.007 0.000 2.131 463 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 463 L C 2.095 178.976 176.870 0.019 0.000 1.092 463 L CA 1.398 56.245 54.840 0.011 0.000 0.759 463 L CB -0.239 41.825 42.059 0.009 0.000 0.903 463 L HN 0.827 nan 8.230 nan 0.000 0.435 464 S N -1.963 113.748 115.700 0.018 0.000 2.786 464 S HA -0.038 4.431 4.470 -0.002 0.000 0.223 464 S C 0.596 175.217 174.600 0.036 0.000 0.956 464 S CA -0.025 58.189 58.200 0.023 0.000 0.961 464 S CB -0.462 62.748 63.200 0.016 0.000 0.784 464 S HN 0.277 nan 8.310 nan 0.000 0.519 465 D N 2.345 122.771 120.400 0.044 0.000 2.676 465 D HA 0.125 4.764 4.640 -0.002 0.000 0.239 465 D C 1.203 177.580 176.300 0.129 0.000 1.213 465 D CA 0.203 54.250 54.000 0.078 0.000 0.835 465 D CB 0.256 41.083 40.800 0.045 0.000 1.009 465 D HN 0.643 nan 8.370 nan 0.000 0.479 466 S N -0.482 115.272 115.700 0.089 0.000 2.527 466 S HA -0.048 4.421 4.470 -0.002 0.000 0.222 466 S C 1.806 176.438 174.600 0.053 0.000 0.985 466 S CA -0.276 57.972 58.200 0.081 0.000 0.921 466 S CB 0.011 63.236 63.200 0.041 0.000 0.772 466 S HN 0.280 nan 8.310 nan 0.000 0.529 467 L N 1.297 122.556 121.223 0.060 0.000 2.046 467 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 467 L C 2.044 178.935 176.870 0.036 0.000 1.077 467 L CA 1.973 56.834 54.840 0.036 0.000 0.747 467 L CB -1.211 40.873 42.059 0.042 0.000 0.896 467 L HN 0.422 nan 8.230 nan 0.000 0.432 468 F N 0.949 120.883 119.950 -0.028 0.000 2.091 468 F HA -0.295 4.231 4.527 -0.001 0.000 0.299 468 F C 2.270 178.034 175.800 -0.060 0.000 1.103 468 F CA 2.120 60.093 58.000 -0.045 0.000 1.228 468 F CB -0.647 38.325 39.000 -0.047 0.000 0.984 468 F HN 0.133 nan 8.300 nan 0.000 0.477 469 L N 0.908 121.950 121.223 -0.302 0.000 2.083 469 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 469 L C 2.353 179.035 176.870 -0.314 0.000 1.083 469 L CA 2.100 56.703 54.840 -0.396 0.000 0.752 469 L CB -1.003 41.026 42.059 -0.050 0.000 0.899 469 L HN 0.382 nan 8.230 nan 0.000 0.433 470 E N -1.378 118.712 120.200 -0.184 0.000 2.204 470 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 470 E C 2.036 178.548 176.600 -0.147 0.000 0.989 470 E CA 1.078 57.401 56.400 -0.129 0.000 0.824 470 E CB 0.127 29.786 29.700 -0.068 0.000 0.756 470 E HN 0.429 nan 8.360 nan 0.000 0.477 471 V N 1.039 120.837 119.914 -0.194 0.000 2.488 471 V HA -0.166 3.952 4.120 -0.002 0.000 0.246 471 V C 2.358 178.342 176.094 -0.182 0.000 1.046 471 V CA 1.335 63.557 62.300 -0.131 0.000 1.053 471 V CB -0.365 31.398 31.823 -0.100 0.000 0.679 471 V HN 0.190 nan 8.190 nan 0.000 0.458 472 K N 0.087 120.198 120.400 -0.481 0.000 2.103 472 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 472 K C 2.110 178.531 176.600 -0.298 0.000 1.048 472 K CA 1.470 57.432 56.287 -0.541 0.000 0.930 472 K CB -0.046 31.956 32.500 -0.830 0.000 0.716 472 K HN 0.425 nan 8.250 nan 0.000 0.444 473 E N 0.665 120.728 120.200 -0.228 0.000 2.150 473 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 473 E C 2.140 178.678 176.600 -0.103 0.000 0.985 473 E CA 0.646 56.962 56.400 -0.140 0.000 0.814 473 E CB -0.063 29.569 29.700 -0.114 0.000 0.752 473 E HN 0.333 nan 8.360 nan 0.000 0.466 474 L N -0.457 120.712 121.223 -0.090 0.000 2.056 474 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 474 L C 2.313 179.083 176.870 -0.166 0.000 1.078 474 L CA 0.928 55.700 54.840 -0.115 0.000 0.749 474 L CB -0.358 41.638 42.059 -0.105 0.000 0.901 474 L HN 0.024 nan 8.230 nan 0.000 0.433 475 F N -0.980 118.823 119.950 -0.244 0.000 2.234 475 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 475 F C 2.176 177.831 175.800 -0.242 0.000 1.087 475 F CA 0.845 58.679 58.000 -0.276 0.000 1.340 475 F CB -0.295 38.516 39.000 -0.315 0.000 1.031 475 F HN -0.045 nan 8.300 nan 0.000 0.500 476 L N -0.182 121.012 121.223 -0.048 0.000 2.046 476 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 476 L C 2.586 179.420 176.870 -0.059 0.000 1.077 476 L CA 1.905 56.711 54.840 -0.057 0.000 0.747 476 L CB -1.882 40.142 42.059 -0.060 0.000 0.896 476 L HN 0.132 nan 8.230 nan 0.000 0.432 477 A N -0.803 121.967 122.820 -0.084 0.000 1.898 477 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 477 A C 2.503 180.042 177.584 -0.074 0.000 1.181 477 A CA 1.641 53.636 52.037 -0.071 0.000 0.620 477 A CB -0.680 18.267 19.000 -0.089 0.000 0.819 477 A HN 0.391 nan 8.150 nan 0.000 0.442 478 A N -0.462 122.245 122.820 -0.187 0.000 1.877 478 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 478 A C 2.193 179.714 177.584 -0.106 0.000 1.186 478 A CA 1.815 53.688 52.037 -0.272 0.000 0.620 478 A CB -1.032 17.455 19.000 -0.854 0.000 0.822 478 A HN 0.419 nan 8.150 nan 0.000 0.443 479 V N -0.418 119.434 119.914 -0.104 0.000 2.469 479 V HA -0.235 3.884 4.120 -0.002 0.000 0.251 479 V C 2.579 178.683 176.094 0.016 0.000 1.064 479 V CA 2.357 64.641 62.300 -0.027 0.000 1.066 479 V CB -0.722 31.090 31.823 -0.019 0.000 0.667 479 V HN 0.589 nan 8.190 nan 0.000 0.461 480 R N -1.005 119.504 120.500 0.015 0.000 2.276 480 R HA 0.163 4.502 4.340 -0.002 0.000 0.196 480 R C 2.151 178.484 176.300 0.055 0.000 0.961 480 R CA 0.159 56.276 56.100 0.029 0.000 1.024 480 R CB -0.056 30.254 30.300 0.016 0.000 0.940 480 R HN 0.434 nan 8.270 nan 0.000 0.480 481 L N 0.342 121.619 121.223 0.090 0.000 2.012 481 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 481 L C 0.010 176.938 176.870 0.096 0.000 1.073 481 L CA 1.536 56.455 54.840 0.131 0.000 0.748 481 L CB -0.000 42.203 42.059 0.241 0.000 0.891 481 L HN 0.162 nan 8.230 nan 0.000 0.431 482 D N -0.998 119.460 120.400 0.097 0.000 2.446 482 D HA 0.189 4.828 4.640 -0.002 0.000 0.251 482 D C -1.837 174.495 176.300 0.052 0.000 1.137 482 D CA -2.163 51.877 54.000 0.065 0.000 0.890 482 D CB 1.296 42.136 40.800 0.067 0.000 1.071 482 D HN 0.009 nan 8.370 nan 0.000 0.528 483 P HA -0.007 nan 4.420 nan 0.000 0.245 483 P C 0.895 178.209 177.300 0.023 0.000 1.212 483 P CA 0.537 63.654 63.100 0.028 0.000 0.774 483 P CB 0.039 31.752 31.700 0.022 0.000 0.999 484 T N -3.790 110.778 114.554 0.025 0.000 3.107 484 T HA 0.187 4.536 4.350 -0.002 0.000 0.249 484 T C 0.746 175.460 174.700 0.023 0.000 1.096 484 T CA 0.113 62.225 62.100 0.020 0.000 1.012 484 T CB -0.393 68.485 68.868 0.017 0.000 0.977 484 T HN 0.237 nan 8.240 nan 0.000 0.527 485 S N 0.032 115.751 115.700 0.031 0.000 2.671 485 S HA 0.742 5.211 4.470 -0.002 0.000 0.277 485 S C -1.474 173.151 174.600 0.043 0.000 1.165 485 S CA -1.168 57.053 58.200 0.036 0.000 0.822 485 S CB 1.246 64.470 63.200 0.041 0.000 1.150 485 S HN 0.271 nan 8.310 nan 0.000 0.479 486 I N 1.066 121.662 120.570 0.044 0.000 2.436 486 I HA 0.359 4.528 4.170 -0.002 0.000 0.289 486 I C -1.274 174.884 176.117 0.069 0.000 1.010 486 I CA -0.494 60.832 61.300 0.044 0.000 1.098 486 I CB 1.868 39.882 38.000 0.023 0.000 1.266 486 I HN 0.682 nan 8.210 nan 0.000 0.434 487 D N 8.683 129.140 120.400 0.094 0.000 2.365 487 D HA 0.175 4.814 4.640 -0.002 0.000 0.237 487 D C -1.374 174.966 176.300 0.066 0.000 1.190 487 D CA -1.353 52.725 54.000 0.130 0.000 0.867 487 D CB 1.271 42.203 40.800 0.220 0.000 1.050 487 D HN 0.286 nan 8.370 nan 0.000 0.491 488 P HA -0.116 nan 4.420 nan 0.000 0.221 488 P C 0.399 177.694 177.300 -0.009 0.000 1.150 488 P CA 0.812 63.921 63.100 0.015 0.000 0.800 488 P CB 0.538 32.249 31.700 0.018 0.000 0.787 489 D N -0.220 120.185 120.400 0.008 0.000 2.103 489 D HA -0.088 4.550 4.640 -0.002 0.000 0.199 489 D C 2.155 178.291 176.300 -0.274 0.000 0.978 489 D CA 0.832 54.767 54.000 -0.110 0.000 0.829 489 D CB -0.936 39.879 40.800 0.026 0.000 0.981 489 D HN -0.030 nan 8.370 nan 0.000 0.464 490 V N 1.221 121.023 119.914 -0.186 0.000 2.295 490 V HA -0.223 3.895 4.120 -0.002 0.000 0.246 490 V C 2.488 178.557 176.094 -0.042 0.000 1.049 490 V CA 1.390 63.600 62.300 -0.151 0.000 1.024 490 V CB -0.447 31.263 31.823 -0.189 0.000 0.648 490 V HN 0.170 nan 8.190 nan 0.000 0.447 491 Q N -0.729 119.027 119.800 -0.074 0.000 2.061 491 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 491 Q C 2.500 178.373 176.000 -0.212 0.000 0.984 491 Q CA 2.219 57.951 55.803 -0.118 0.000 0.846 491 Q CB -1.246 27.436 28.738 -0.094 0.000 0.902 491 Q HN 0.743 nan 8.270 nan 0.000 0.421 492 C N 0.226 119.448 119.300 -0.130 0.000 2.429 492 C HA -0.047 4.412 4.460 -0.002 0.000 0.277 492 C C 2.771 177.701 174.990 -0.101 0.000 1.262 492 C CA 1.252 60.261 59.018 -0.015 0.000 1.733 492 C CB -1.240 26.530 27.740 0.050 0.000 2.010 492 C HN 0.643 nan 8.230 nan 0.000 0.483 493 G N 0.011 108.671 108.800 -0.233 0.000 2.408 493 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.217 493 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.217 493 G C 1.680 176.149 174.900 -0.718 0.000 1.150 493 G CA 0.833 45.669 45.100 -0.440 0.000 0.776 493 G HN 0.603 nan 8.290 nan 0.000 0.542 494 L N 0.630 121.522 121.223 -0.551 0.000 2.093 494 L HA 0.052 4.391 4.340 -0.002 0.000 0.208 494 L C 2.967 179.593 176.870 -0.408 0.000 1.085 494 L CA 1.311 55.827 54.840 -0.541 0.000 0.755 494 L CB -0.589 41.306 42.059 -0.274 0.000 0.904 494 L HN 0.318 nan 8.230 nan 0.000 0.435 495 G N -0.285 108.254 108.800 -0.434 0.000 2.469 495 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.219 495 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.219 495 G C 1.577 176.430 174.900 -0.078 0.000 1.150 495 G CA 1.375 46.098 45.100 -0.628 0.000 0.763 495 G HN 0.443 nan 8.290 nan 0.000 0.561 496 V N -0.992 118.947 119.914 0.042 0.000 2.548 496 V HA 0.067 4.186 4.120 -0.002 0.000 0.249 496 V C 2.692 178.812 176.094 0.044 0.000 1.055 496 V CA 1.350 63.728 62.300 0.130 0.000 1.065 496 V CB -0.510 31.360 31.823 0.079 0.000 0.681 496 V HN 0.305 nan 8.190 nan 0.000 0.462 497 L N -1.294 119.863 121.223 -0.110 0.000 2.017 497 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 497 L C 2.621 179.565 176.870 0.123 0.000 1.073 497 L CA 1.933 56.764 54.840 -0.015 0.000 0.745 497 L CB -0.688 41.140 42.059 -0.386 0.000 0.894 497 L HN 0.264 nan 8.230 nan 0.000 0.432 498 F N 0.102 120.060 119.950 0.013 0.000 2.216 498 F HA -0.198 4.328 4.527 -0.002 0.000 0.300 498 F C 2.347 178.149 175.800 0.003 0.000 1.085 498 F CA 1.420 59.421 58.000 0.002 0.000 1.326 498 F CB -0.911 38.043 39.000 -0.077 0.000 1.027 498 F HN 0.186 nan 8.300 nan 0.000 0.497 499 N N 0.274 119.130 118.700 0.260 0.000 2.216 499 N HA -0.140 4.599 4.740 -0.002 0.000 0.183 499 N C 1.764 177.388 175.510 0.190 0.000 1.017 499 N CA 0.949 54.177 53.050 0.297 0.000 0.861 499 N CB -0.004 38.685 38.487 0.337 0.000 0.986 499 N HN 0.176 nan 8.380 nan 0.000 0.428 500 L N -0.845 120.431 121.223 0.088 0.000 2.313 500 L HA 0.173 4.512 4.340 -0.002 0.000 0.214 500 L C 1.553 178.308 176.870 -0.191 0.000 1.119 500 L CA 1.075 55.895 54.840 -0.034 0.000 0.809 500 L CB -0.617 41.395 42.059 -0.078 0.000 0.933 500 L HN 0.048 nan 8.230 nan 0.000 0.449 501 S N -1.191 114.394 115.700 -0.192 0.000 2.572 501 S HA 0.490 4.959 4.470 -0.002 0.000 0.228 501 S C 1.451 175.936 174.600 -0.193 0.000 0.963 501 S CA -0.009 58.050 58.200 -0.234 0.000 0.939 501 S CB -0.472 62.664 63.200 -0.108 0.000 0.804 501 S HN 0.864 nan 8.310 nan 0.000 0.480 502 G N 1.269 109.870 108.800 -0.332 0.000 2.153 502 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.252 502 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.252 502 G C -0.182 174.190 174.900 -0.880 0.000 0.994 502 G CA 0.244 44.866 45.100 -0.796 0.000 0.698 502 G HN 0.633 nan 8.290 nan 0.000 0.521 503 E N -0.059 119.857 120.200 -0.474 0.000 2.127 503 E HA 0.391 4.740 4.350 -0.002 0.000 0.262 503 E C 0.780 177.220 176.600 -0.268 0.000 1.144 503 E CA -0.605 55.615 56.400 -0.301 0.000 1.144 503 E CB -0.033 29.615 29.700 -0.087 0.000 1.297 503 E HN 0.673 nan 8.360 nan 0.000 0.469 504 Y N 0.720 121.003 120.300 -0.028 0.000 2.314 504 Y HA -0.201 4.348 4.550 -0.002 0.000 0.293 504 Y C 2.304 178.169 175.900 -0.058 0.000 1.129 504 Y CA 0.641 58.736 58.100 -0.009 0.000 1.201 504 Y CB 0.104 38.571 38.460 0.013 0.000 0.999 504 Y HN 0.405 nan 8.280 nan 0.000 0.541 505 D N 0.542 120.953 120.400 0.019 0.000 2.117 505 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 505 D C 1.448 177.652 176.300 -0.160 0.000 0.987 505 D CA 1.227 55.196 54.000 -0.052 0.000 0.829 505 D CB -0.376 40.382 40.800 -0.070 0.000 0.961 505 D HN 0.174 nan 8.370 nan 0.000 0.460 506 K N 0.650 120.839 120.400 -0.351 0.000 2.217 506 K HA 0.140 4.459 4.320 -0.002 0.000 0.202 506 K C 2.189 178.543 176.600 -0.411 0.000 1.051 506 K CA 0.903 56.827 56.287 -0.605 0.000 0.952 506 K CB -0.267 31.346 32.500 -1.478 0.000 0.736 506 K HN 0.275 nan 8.250 nan 0.000 0.453 507 A N 1.226 123.924 122.820 -0.203 0.000 1.873 507 A HA -0.095 4.223 4.320 -0.002 0.000 0.215 507 A C 2.479 180.014 177.584 -0.082 0.000 1.186 507 A CA 1.286 53.289 52.037 -0.058 0.000 0.616 507 A CB -0.656 18.461 19.000 0.194 0.000 0.823 507 A HN 0.025 nan 8.150 nan 0.000 0.442 508 V N 1.031 120.972 119.914 0.046 0.000 2.282 508 V HA -0.306 3.813 4.120 -0.002 0.000 0.249 508 V C 2.178 178.261 176.094 -0.019 0.000 1.057 508 V CA 2.413 64.759 62.300 0.076 0.000 1.032 508 V CB -0.911 30.938 31.823 0.044 0.000 0.645 508 V HN 0.519 nan 8.190 nan 0.000 0.447 509 D N -0.626 119.724 120.400 -0.083 0.000 2.190 509 D HA -0.177 4.462 4.640 -0.002 0.000 0.200 509 D C 2.128 178.355 176.300 -0.123 0.000 0.992 509 D CA 1.777 55.720 54.000 -0.096 0.000 0.854 509 D CB -0.361 40.369 40.800 -0.116 0.000 0.936 509 D HN 0.506 nan 8.370 nan 0.000 0.462 510 C N -0.260 118.912 119.300 -0.213 0.000 2.466 510 C HA -0.035 4.424 4.460 -0.002 0.000 0.278 510 C C 2.611 177.402 174.990 -0.331 0.000 1.288 510 C CA 0.004 58.837 59.018 -0.308 0.000 1.722 510 C CB -1.259 26.205 27.740 -0.460 0.000 2.017 510 C HN 0.269 nan 8.230 nan 0.000 0.488 511 F N 0.810 120.712 119.950 -0.079 0.000 2.234 511 F HA -0.089 4.436 4.527 -0.002 0.000 0.296 511 F C 2.609 178.290 175.800 -0.199 0.000 1.089 511 F CA 1.195 59.107 58.000 -0.147 0.000 1.343 511 F CB -1.045 37.862 39.000 -0.154 0.000 1.040 511 F HN 0.079 nan 8.300 nan 0.000 0.498 512 T N 0.335 114.884 114.554 -0.008 0.000 2.665 512 T HA -0.271 4.078 4.350 -0.002 0.000 0.268 512 T C 2.282 176.934 174.700 -0.080 0.000 1.035 512 T CA 1.547 63.602 62.100 -0.074 0.000 1.151 512 T CB -0.608 68.232 68.868 -0.047 0.000 0.862 512 T HN 0.333 nan 8.240 nan 0.000 0.438 513 A N 1.229 124.010 122.820 -0.066 0.000 1.930 513 A HA 0.209 4.528 4.320 -0.002 0.000 0.217 513 A C 2.634 180.187 177.584 -0.051 0.000 1.175 513 A CA 1.773 53.778 52.037 -0.053 0.000 0.627 513 A CB -1.034 17.935 19.000 -0.051 0.000 0.815 513 A HN 0.514 nan 8.150 nan 0.000 0.443 514 A N -0.268 122.518 122.820 -0.057 0.000 1.902 514 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 514 A C 2.112 179.648 177.584 -0.080 0.000 1.181 514 A CA 1.492 53.502 52.037 -0.046 0.000 0.623 514 A CB -0.545 18.450 19.000 -0.009 0.000 0.818 514 A HN 0.464 nan 8.150 nan 0.000 0.443 515 L N 0.434 121.567 121.223 -0.150 0.000 2.240 515 L HA -0.113 4.226 4.340 -0.002 0.000 0.211 515 L C 2.904 179.710 176.870 -0.108 0.000 1.106 515 L CA 1.161 55.863 54.840 -0.229 0.000 0.793 515 L CB -0.345 41.395 42.059 -0.530 0.000 0.927 515 L HN 0.607 nan 8.230 nan 0.000 0.446 516 S N -0.808 114.849 115.700 -0.072 0.000 2.399 516 S HA -0.130 4.339 4.470 -0.002 0.000 0.231 516 S C 1.843 176.441 174.600 -0.004 0.000 1.022 516 S CA 1.181 59.367 58.200 -0.024 0.000 0.983 516 S CB -0.534 62.654 63.200 -0.020 0.000 0.803 516 S HN 0.171 nan 8.310 nan 0.000 0.480 517 V N 1.357 121.265 119.914 -0.010 0.000 2.379 517 V HA 0.174 4.293 4.120 -0.002 0.000 0.243 517 V C 1.326 177.429 176.094 0.015 0.000 1.035 517 V CA 1.027 63.331 62.300 0.007 0.000 1.035 517 V CB -0.448 31.380 31.823 0.009 0.000 0.673 517 V HN 0.421 nan 8.190 nan 0.000 0.457 518 R N 1.306 121.806 120.500 -0.000 0.000 2.477 518 R HA 0.257 4.595 4.340 -0.002 0.000 0.285 518 R C -2.368 173.945 176.300 0.022 0.000 1.415 518 R CA -1.452 54.658 56.100 0.018 0.000 1.446 518 R CB 1.054 31.360 30.300 0.009 0.000 1.110 518 R HN 0.308 nan 8.270 nan 0.000 0.590 519 P HA 0.078 nan 4.420 nan 0.000 0.259 519 P C -0.303 177.256 177.300 0.432 0.000 1.480 519 P CA 0.270 63.500 63.100 0.217 0.000 0.842 519 P CB 0.355 32.188 31.700 0.220 0.000 1.513 520 N N -0.991 117.897 118.700 0.314 0.000 2.218 520 N HA 0.005 4.744 4.740 -0.002 0.000 0.224 520 N C 0.135 175.829 175.510 0.307 0.000 1.248 520 N CA 0.061 53.298 53.050 0.311 0.000 0.875 520 N CB -0.073 38.520 38.487 0.177 0.000 1.165 520 N HN 0.090 nan 8.380 nan 0.000 0.485 521 D N 1.436 121.951 120.400 0.192 0.000 2.412 521 D HA -0.073 4.566 4.640 -0.002 0.000 0.257 521 D C 1.197 177.601 176.300 0.173 0.000 1.217 521 D CA -0.165 53.888 54.000 0.088 0.000 0.897 521 D CB 0.439 41.207 40.800 -0.055 0.000 1.132 521 D HN 0.284 nan 8.370 nan 0.000 0.493 522 Y N 3.290 123.672 120.300 0.137 0.000 2.293 522 Y HA -0.068 4.480 4.550 -0.002 0.000 0.291 522 Y C 1.711 177.656 175.900 0.075 0.000 1.137 522 Y CA 0.663 58.853 58.100 0.150 0.000 1.202 522 Y CB -0.532 37.930 38.460 0.003 0.000 0.990 522 Y HN 0.350 nan 8.280 nan 0.000 0.537 523 L N 0.261 121.063 121.223 -0.702 0.000 2.046 523 L HA -0.190 4.148 4.340 -0.002 0.000 0.208 523 L C 2.544 179.271 176.870 -0.239 0.000 1.077 523 L CA 1.240 55.782 54.840 -0.497 0.000 0.747 523 L CB -0.562 41.134 42.059 -0.605 0.000 0.896 523 L HN 0.332 nan 8.230 nan 0.000 0.432 524 L N -1.978 119.102 121.223 -0.239 0.000 2.093 524 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 524 L C 2.353 179.032 176.870 -0.318 0.000 1.085 524 L CA 1.480 56.139 54.840 -0.302 0.000 0.755 524 L CB -0.492 41.395 42.059 -0.288 0.000 0.904 524 L HN 0.360 nan 8.230 nan 0.000 0.435 525 W N 0.216 121.455 121.300 -0.102 0.000 2.402 525 W HA -0.160 4.498 4.660 -0.002 0.000 0.286 525 W C 2.550 179.024 176.519 -0.074 0.000 1.221 525 W CA 1.011 58.316 57.345 -0.066 0.000 1.257 525 W CB -0.255 29.212 29.460 0.012 0.000 1.120 525 W HN 0.221 nan 8.180 nan 0.000 0.551 526 N N 0.469 119.310 118.700 0.234 0.000 2.142 526 N HA -0.164 4.575 4.740 -0.002 0.000 0.186 526 N C 1.765 177.304 175.510 0.048 0.000 1.023 526 N CA 1.373 54.587 53.050 0.274 0.000 0.852 526 N CB -0.170 38.562 38.487 0.408 0.000 0.998 526 N HN -0.234 nan 8.380 nan 0.000 0.424 527 K N 0.196 120.471 120.400 -0.209 0.000 2.097 527 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 527 K C 1.807 178.052 176.600 -0.592 0.000 1.050 527 K CA 0.464 56.442 56.287 -0.516 0.000 0.938 527 K CB -0.596 31.292 32.500 -1.020 0.000 0.718 527 K HN 0.258 nan 8.250 nan 0.000 0.442 528 L N 0.690 121.611 121.223 -0.503 0.000 2.056 528 L HA -0.035 4.304 4.340 -0.002 0.000 0.207 528 L C 2.107 178.858 176.870 -0.198 0.000 1.078 528 L CA 2.121 56.819 54.840 -0.237 0.000 0.749 528 L CB -1.112 40.841 42.059 -0.176 0.000 0.901 528 L HN 0.184 nan 8.230 nan 0.000 0.433 529 G N -0.903 107.704 108.800 -0.322 0.000 2.440 529 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.218 529 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.218 529 G C 1.599 176.284 174.900 -0.359 0.000 1.154 529 G CA 0.979 45.644 45.100 -0.725 0.000 0.767 529 G HN 0.650 nan 8.290 nan 0.000 0.552 530 A N 0.287 123.067 122.820 -0.067 0.000 1.877 530 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 530 A C 2.564 180.118 177.584 -0.050 0.000 1.186 530 A CA 2.517 54.584 52.037 0.050 0.000 0.620 530 A CB -0.994 18.041 19.000 0.057 0.000 0.822 530 A HN 0.313 nan 8.150 nan 0.000 0.443 531 T N 0.620 115.151 114.554 -0.039 0.000 2.746 531 T HA -0.091 4.258 4.350 -0.002 0.000 0.267 531 T C 1.842 176.507 174.700 -0.058 0.000 1.039 531 T CA 1.452 63.561 62.100 0.015 0.000 1.142 531 T CB -0.421 68.572 68.868 0.209 0.000 0.866 531 T HN 0.343 nan 8.240 nan 0.000 0.444 532 L N 0.836 122.023 121.223 -0.060 0.000 2.017 532 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 532 L C 3.130 179.945 176.870 -0.092 0.000 1.073 532 L CA 1.333 56.133 54.840 -0.067 0.000 0.745 532 L CB -0.778 41.231 42.059 -0.082 0.000 0.894 532 L HN 0.261 nan 8.230 nan 0.000 0.432 533 A N 0.252 123.015 122.820 -0.095 0.000 1.908 533 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 533 A C 1.999 179.494 177.584 -0.148 0.000 1.181 533 A CA 2.110 54.106 52.037 -0.068 0.000 0.627 533 A CB -0.630 18.381 19.000 0.019 0.000 0.818 533 A HN 0.462 nan 8.150 nan 0.000 0.445 534 N N -0.002 118.528 118.700 -0.282 0.000 2.381 534 N HA -0.069 4.670 4.740 -0.002 0.000 0.182 534 N C 1.532 176.706 175.510 -0.559 0.000 1.025 534 N CA 1.179 53.868 53.050 -0.601 0.000 0.888 534 N CB -0.503 37.273 38.487 -1.186 0.000 0.965 534 N HN 0.487 nan 8.380 nan 0.000 0.438 535 G N 0.068 108.704 108.800 -0.273 0.000 3.088 535 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.212 535 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.212 535 G C 0.279 175.159 174.900 -0.033 0.000 1.173 535 G CA -0.238 44.827 45.100 -0.059 0.000 0.779 535 G HN 0.127 nan 8.290 nan 0.000 0.540 536 N N -0.363 118.300 118.700 -0.062 0.000 2.714 536 N HA -0.154 4.585 4.740 -0.002 0.000 0.250 536 N C 0.434 175.933 175.510 -0.019 0.000 1.117 536 N CA 0.870 53.902 53.050 -0.030 0.000 0.719 536 N CB -1.132 37.350 38.487 -0.008 0.000 1.081 536 N HN 0.577 nan 8.380 nan 0.000 0.557 537 Q N -0.737 119.047 119.800 -0.027 0.000 2.936 537 Q HA 0.308 4.647 4.340 -0.002 0.000 0.383 537 Q C 0.744 176.730 176.000 -0.024 0.000 1.167 537 Q CA -0.216 55.575 55.803 -0.020 0.000 1.038 537 Q CB 0.323 29.051 28.738 -0.018 0.000 1.409 537 Q HN 0.160 nan 8.270 nan 0.000 0.448 538 S N 0.727 116.418 115.700 -0.015 0.000 2.423 538 S HA -0.181 4.288 4.470 -0.002 0.000 0.231 538 S C 1.666 176.266 174.600 -0.000 0.000 1.014 538 S CA 1.123 59.322 58.200 -0.003 0.000 0.965 538 S CB 0.147 63.350 63.200 0.005 0.000 0.785 538 S HN 0.526 nan 8.310 nan 0.000 0.495 539 E N 1.008 121.205 120.200 -0.006 0.000 2.150 539 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 539 E C 1.658 178.252 176.600 -0.011 0.000 0.985 539 E CA 1.071 57.468 56.400 -0.005 0.000 0.814 539 E CB 0.068 29.764 29.700 -0.006 0.000 0.752 539 E HN 0.413 nan 8.360 nan 0.000 0.466 540 E N -0.425 119.764 120.200 -0.019 0.000 2.170 540 E HA 0.065 4.414 4.350 -0.002 0.000 0.191 540 E C 1.732 178.296 176.600 -0.061 0.000 0.981 540 E CA 0.830 57.216 56.400 -0.024 0.000 0.830 540 E CB -0.079 29.613 29.700 -0.013 0.000 0.775 540 E HN 0.327 nan 8.360 nan 0.000 0.470 541 A N 0.642 123.404 122.820 -0.097 0.000 1.933 541 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 541 A C 2.388 179.809 177.584 -0.272 0.000 1.175 541 A CA 1.195 53.079 52.037 -0.254 0.000 0.628 541 A CB -0.723 18.166 19.000 -0.187 0.000 0.814 541 A HN 0.142 nan 8.150 nan 0.000 0.444 542 V N -0.008 119.897 119.914 -0.016 0.000 2.255 542 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 542 V C 3.080 179.178 176.094 0.007 0.000 1.051 542 V CA 2.084 64.431 62.300 0.078 0.000 1.018 542 V CB -1.293 30.559 31.823 0.048 0.000 0.641 542 V HN 0.624 nan 8.190 nan 0.000 0.445 543 A N -0.236 122.567 122.820 -0.029 0.000 1.948 543 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 543 A C 2.378 179.918 177.584 -0.074 0.000 1.177 543 A CA 2.341 54.352 52.037 -0.043 0.000 0.636 543 A CB -0.708 18.277 19.000 -0.025 0.000 0.815 543 A HN 0.614 nan 8.150 nan 0.000 0.449 544 A N -1.490 121.282 122.820 -0.080 0.000 1.897 544 A HA -0.003 4.316 4.320 -0.002 0.000 0.215 544 A C 2.090 179.641 177.584 -0.054 0.000 1.181 544 A CA 1.306 53.329 52.037 -0.023 0.000 0.620 544 A CB -0.761 18.191 19.000 -0.080 0.000 0.821 544 A HN 0.622 nan 8.150 nan 0.000 0.443 545 Y N -0.266 120.045 120.300 0.018 0.000 2.200 545 Y HA -0.185 4.364 4.550 -0.001 0.000 0.290 545 Y C 2.773 178.636 175.900 -0.062 0.000 1.137 545 Y CA 1.383 59.477 58.100 -0.010 0.000 1.163 545 Y CB -0.169 38.252 38.460 -0.066 0.000 0.988 545 Y HN 0.194 nan 8.280 nan 0.000 0.518 546 R N -0.145 120.385 120.500 0.050 0.000 2.096 546 R HA -0.190 4.149 4.340 -0.002 0.000 0.235 546 R C 2.269 178.499 176.300 -0.116 0.000 1.127 546 R CA 1.456 57.536 56.100 -0.034 0.000 0.968 546 R CB -0.298 29.975 30.300 -0.045 0.000 0.861 546 R HN 0.121 nan 8.270 nan 0.000 0.440 547 R N 1.165 121.522 120.500 -0.239 0.000 2.096 547 R HA -0.061 4.278 4.340 -0.002 0.000 0.235 547 R C 1.912 177.956 176.300 -0.426 0.000 1.127 547 R CA 1.754 57.559 56.100 -0.492 0.000 0.968 547 R CB -0.554 29.127 30.300 -1.033 0.000 0.861 547 R HN 0.236 nan 8.270 nan 0.000 0.440 548 A N 0.281 122.994 122.820 -0.179 0.000 1.898 548 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 548 A C 2.208 179.827 177.584 0.057 0.000 1.181 548 A CA 1.373 53.450 52.037 0.068 0.000 0.620 548 A CB -0.523 18.664 19.000 0.311 0.000 0.819 548 A HN 0.348 nan 8.150 nan 0.000 0.442 549 L N -0.661 120.581 121.223 0.031 0.000 2.201 549 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 549 L C 2.474 179.324 176.870 -0.032 0.000 1.105 549 L CA 1.198 56.045 54.840 0.011 0.000 0.775 549 L CB -0.570 41.491 42.059 0.004 0.000 0.913 549 L HN 0.467 nan 8.230 nan 0.000 0.440 550 E N 0.403 120.565 120.200 -0.062 0.000 2.058 550 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 550 E C 2.296 178.862 176.600 -0.057 0.000 0.997 550 E CA 1.244 57.604 56.400 -0.068 0.000 0.801 550 E CB -0.148 29.491 29.700 -0.102 0.000 0.746 550 E HN 0.471 nan 8.360 nan 0.000 0.450 551 L N -0.159 121.030 121.223 -0.056 0.000 2.072 551 L HA -0.083 4.256 4.340 -0.002 0.000 0.205 551 L C 1.163 177.989 176.870 -0.073 0.000 1.079 551 L CA 0.784 55.611 54.840 -0.022 0.000 0.752 551 L CB 0.119 42.211 42.059 0.055 0.000 0.906 551 L HN 0.025 nan 8.230 nan 0.000 0.436 552 Q N -1.231 118.488 119.800 -0.135 0.000 2.786 552 Q HA 0.221 4.560 4.340 -0.002 0.000 0.240 552 Q C -1.975 173.952 176.000 -0.121 0.000 0.928 552 Q CA -1.448 54.200 55.803 -0.259 0.000 0.721 552 Q CB 1.941 30.198 28.738 -0.801 0.000 1.318 552 Q HN -0.048 nan 8.270 nan 0.000 0.474 553 P HA -0.115 nan 4.420 nan 0.000 0.215 553 P C 1.106 178.402 177.300 -0.006 0.000 1.157 553 P CA 1.211 64.296 63.100 -0.024 0.000 0.868 553 P CB 0.258 31.944 31.700 -0.024 0.000 0.788 554 G N -2.212 106.579 108.800 -0.016 0.000 2.916 554 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.205 554 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.205 554 G C -0.269 174.671 174.900 0.065 0.000 1.163 554 G CA -0.057 45.049 45.100 0.009 0.000 0.821 554 G HN 0.213 nan 8.290 nan 0.000 0.515 555 Y N 1.997 122.238 120.300 -0.099 0.000 2.477 555 Y HA 0.321 4.870 4.550 -0.002 0.000 0.349 555 Y C 1.152 177.048 175.900 -0.007 0.000 0.977 555 Y CA -2.186 55.880 58.100 -0.058 0.000 1.214 555 Y CB 0.411 38.809 38.460 -0.104 0.000 1.124 555 Y HN -0.080 nan 8.280 nan 0.000 0.521 556 I N 5.598 126.033 120.570 -0.226 0.000 2.113 556 I HA -0.304 3.865 4.170 -0.002 0.000 0.238 556 I C 2.402 178.345 176.117 -0.290 0.000 1.070 556 I CA 1.580 62.754 61.300 -0.210 0.000 1.332 556 I CB -0.951 36.958 38.000 -0.153 0.000 1.044 556 I HN 0.682 nan 8.210 nan 0.000 0.402 557 R N 0.666 120.886 120.500 -0.467 0.000 2.127 557 R HA -0.107 4.232 4.340 -0.002 0.000 0.238 557 R C 2.169 178.316 176.300 -0.256 0.000 1.134 557 R CA 1.792 57.731 56.100 -0.268 0.000 0.975 557 R CB -0.998 29.164 30.300 -0.230 0.000 0.865 557 R HN 0.151 nan 8.270 nan 0.000 0.447 558 S N 0.798 116.289 115.700 -0.349 0.000 2.383 558 S HA -0.115 4.354 4.470 -0.002 0.000 0.229 558 S C 1.914 176.334 174.600 -0.300 0.000 1.030 558 S CA 1.402 59.491 58.200 -0.186 0.000 1.002 558 S CB -0.242 63.050 63.200 0.154 0.000 0.829 558 S HN 0.427 nan 8.310 nan 0.000 0.467 559 R N -0.646 119.735 120.500 -0.199 0.000 2.090 559 R HA -0.091 4.248 4.340 -0.002 0.000 0.228 559 R C 2.227 178.432 176.300 -0.159 0.000 1.110 559 R CA 1.137 57.120 56.100 -0.196 0.000 0.973 559 R CB -0.339 29.909 30.300 -0.087 0.000 0.869 559 R HN 0.492 nan 8.270 nan 0.000 0.440 560 Y N 1.678 121.864 120.300 -0.190 0.000 2.163 560 Y HA -0.169 4.380 4.550 -0.001 0.000 0.288 560 Y C 1.717 177.547 175.900 -0.117 0.000 1.136 560 Y CA 1.643 59.716 58.100 -0.045 0.000 1.147 560 Y CB -0.447 37.968 38.460 -0.076 0.000 0.987 560 Y HN 0.088 nan 8.280 nan 0.000 0.509 561 N N 0.520 118.927 118.700 -0.488 0.000 2.104 561 N HA -0.182 4.557 4.740 -0.002 0.000 0.190 561 N C 1.899 176.896 175.510 -0.856 0.000 1.024 561 N CA 1.467 54.045 53.050 -0.787 0.000 0.853 561 N CB -0.830 37.003 38.487 -1.090 0.000 1.008 561 N HN 0.422 nan 8.380 nan 0.000 0.424 562 L N 1.051 121.758 121.223 -0.860 0.000 2.012 562 L HA -0.025 4.314 4.340 -0.002 0.000 0.210 562 L C 2.092 178.705 176.870 -0.428 0.000 1.073 562 L CA 1.995 56.484 54.840 -0.586 0.000 0.748 562 L CB -1.311 40.361 42.059 -0.645 0.000 0.891 562 L HN 0.182 nan 8.230 nan 0.000 0.431 563 G N -0.228 108.297 108.800 -0.460 0.000 2.469 563 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.219 563 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.219 563 G C 1.683 176.470 174.900 -0.188 0.000 1.150 563 G CA 1.296 46.100 45.100 -0.493 0.000 0.763 563 G HN 0.502 nan 8.290 nan 0.000 0.561 564 I N 0.849 121.362 120.570 -0.095 0.000 2.226 564 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 564 I C 2.913 179.009 176.117 -0.034 0.000 1.100 564 I CA 1.148 62.422 61.300 -0.044 0.000 1.374 564 I CB -0.134 37.714 38.000 -0.254 0.000 1.057 564 I HN 0.103 nan 8.210 nan 0.000 0.413 565 S N -0.287 115.376 115.700 -0.062 0.000 2.406 565 S HA -0.145 4.324 4.470 -0.002 0.000 0.228 565 S C 2.126 176.723 174.600 -0.005 0.000 1.020 565 S CA 0.928 59.133 58.200 0.007 0.000 0.965 565 S CB -0.341 62.920 63.200 0.102 0.000 0.798 565 S HN 0.486 nan 8.310 nan 0.000 0.488 566 C N 1.608 120.889 119.300 -0.033 0.000 2.429 566 C HA -0.012 4.447 4.460 -0.002 0.000 0.277 566 C C 2.457 177.427 174.990 -0.033 0.000 1.262 566 C CA 0.189 59.187 59.018 -0.033 0.000 1.733 566 C CB -1.288 26.433 27.740 -0.032 0.000 2.010 566 C HN 0.534 nan 8.230 nan 0.000 0.483 567 I N 1.597 122.190 120.570 0.039 0.000 2.099 567 I HA -0.201 3.968 4.170 -0.002 0.000 0.239 567 I C 2.175 178.344 176.117 0.086 0.000 1.066 567 I CA 1.766 63.153 61.300 0.146 0.000 1.324 567 I CB -1.251 36.882 38.000 0.220 0.000 1.037 567 I HN 0.434 nan 8.210 nan 0.000 0.401 568 N N 1.189 119.922 118.700 0.055 0.000 2.137 568 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 568 N C 1.907 177.420 175.510 0.006 0.000 1.017 568 N CA 1.237 54.310 53.050 0.039 0.000 0.859 568 N CB -0.481 38.018 38.487 0.021 0.000 1.002 568 N HN 0.362 nan 8.380 nan 0.000 0.428 569 L N -0.428 120.780 121.223 -0.025 0.000 2.465 569 L HA 0.028 4.366 4.340 -0.002 0.000 0.224 569 L C 1.476 178.282 176.870 -0.106 0.000 1.145 569 L CA 0.709 55.520 54.840 -0.048 0.000 0.834 569 L CB -0.289 41.746 42.059 -0.041 0.000 0.944 569 L HN 0.312 nan 8.230 nan 0.000 0.451 570 G N -0.690 107.982 108.800 -0.213 0.000 2.176 570 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.232 570 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.232 570 G C 0.456 174.965 174.900 -0.652 0.000 0.986 570 G CA -0.066 44.749 45.100 -0.475 0.000 0.643 570 G HN 0.428 nan 8.290 nan 0.000 0.522 571 A N 0.564 123.162 122.820 -0.370 0.000 3.056 571 A HA 0.644 4.963 4.320 -0.002 0.000 0.274 571 A C 0.967 178.451 177.584 -0.167 0.000 1.661 571 A CA 0.740 52.646 52.037 -0.219 0.000 1.363 571 A CB -0.675 18.263 19.000 -0.104 0.000 1.139 571 A HN 0.672 nan 8.150 nan 0.000 0.598 572 H N 0.015 119.111 119.070 0.043 0.000 2.428 572 H HA -0.079 4.476 4.556 -0.002 0.000 0.296 572 H C 2.276 177.646 175.328 0.069 0.000 1.062 572 H CA 1.637 57.726 56.048 0.068 0.000 1.350 572 H CB 0.223 30.044 29.762 0.097 0.000 1.403 572 H HN 0.665 nan 8.280 nan 0.000 0.533 573 R N 1.319 121.920 120.500 0.170 0.000 2.062 573 R HA -0.158 4.181 4.340 -0.002 0.000 0.231 573 R C 2.230 178.555 176.300 0.042 0.000 1.136 573 R CA 1.774 57.979 56.100 0.174 0.000 0.948 573 R CB -0.042 30.350 30.300 0.153 0.000 0.845 573 R HN 0.375 nan 8.270 nan 0.000 0.430 574 E N -0.182 119.994 120.200 -0.040 0.000 2.160 574 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 574 E C 1.707 178.137 176.600 -0.282 0.000 0.991 574 E CA 1.197 57.493 56.400 -0.172 0.000 0.810 574 E CB -0.101 29.524 29.700 -0.125 0.000 0.742 574 E HN 0.515 nan 8.360 nan 0.000 0.466 575 A N 0.366 123.070 122.820 -0.193 0.000 1.877 575 A HA -0.149 4.169 4.320 -0.002 0.000 0.216 575 A C 2.414 179.576 177.584 -0.704 0.000 1.186 575 A CA 1.497 53.290 52.037 -0.407 0.000 0.620 575 A CB -0.767 18.133 19.000 -0.167 0.000 0.822 575 A HN 0.226 nan 8.150 nan 0.000 0.443 576 V N 0.360 120.110 119.914 -0.273 0.000 2.332 576 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 576 V C 2.432 178.326 176.094 -0.333 0.000 1.055 576 V CA 2.371 64.545 62.300 -0.211 0.000 1.038 576 V CB -0.898 30.709 31.823 -0.361 0.000 0.651 576 V HN 0.640 nan 8.190 nan 0.000 0.450 577 E N -1.048 118.948 120.200 -0.340 0.000 2.077 577 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 577 E C 2.226 178.646 176.600 -0.300 0.000 0.989 577 E CA 1.377 57.599 56.400 -0.297 0.000 0.800 577 E CB -0.228 29.298 29.700 -0.289 0.000 0.746 577 E HN 0.686 nan 8.360 nan 0.000 0.452 578 H N -0.147 118.735 119.070 -0.313 0.000 2.353 578 H HA -0.092 4.462 4.556 -0.002 0.000 0.300 578 H C 2.083 177.281 175.328 -0.218 0.000 1.090 578 H CA 1.107 56.972 56.048 -0.304 0.000 1.327 578 H CB -0.485 29.024 29.762 -0.421 0.000 1.383 578 H HN 0.234 nan 8.280 nan 0.000 0.508 579 F N 0.595 120.541 119.950 -0.007 0.000 2.102 579 F HA -0.163 4.364 4.527 0.000 0.000 0.298 579 F C 2.670 178.340 175.800 -0.217 0.000 1.105 579 F CA 0.323 58.264 58.000 -0.098 0.000 1.239 579 F CB -0.426 38.506 39.000 -0.113 0.000 0.991 579 F HN -0.013 nan 8.300 nan 0.000 0.474 580 L N 0.104 121.298 121.223 -0.049 0.000 2.017 580 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 580 L C 2.344 179.159 176.870 -0.093 0.000 1.073 580 L CA 1.501 56.264 54.840 -0.127 0.000 0.745 580 L CB -0.700 41.285 42.059 -0.123 0.000 0.894 580 L HN 0.144 nan 8.230 nan 0.000 0.432 581 E N -0.018 120.144 120.200 -0.062 0.000 2.160 581 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 581 E C 2.248 178.825 176.600 -0.038 0.000 0.991 581 E CA 1.117 57.495 56.400 -0.036 0.000 0.810 581 E CB -0.147 29.544 29.700 -0.015 0.000 0.742 581 E HN 0.527 nan 8.360 nan 0.000 0.466 582 A N 0.930 123.725 122.820 -0.041 0.000 1.898 582 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 582 A C 2.150 179.663 177.584 -0.119 0.000 1.181 582 A CA 0.882 52.883 52.037 -0.061 0.000 0.620 582 A CB -0.502 18.482 19.000 -0.026 0.000 0.819 582 A HN 0.126 nan 8.150 nan 0.000 0.442 583 L N -0.398 120.711 121.223 -0.191 0.000 2.093 583 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 583 L C 2.473 179.276 176.870 -0.112 0.000 1.085 583 L CA 1.418 56.104 54.840 -0.256 0.000 0.755 583 L CB -0.549 41.201 42.059 -0.515 0.000 0.904 583 L HN 0.442 nan 8.230 nan 0.000 0.435 584 N N 0.426 119.082 118.700 -0.074 0.000 2.142 584 N HA -0.158 4.581 4.740 -0.002 0.000 0.186 584 N C 1.890 177.390 175.510 -0.016 0.000 1.023 584 N CA 1.487 54.524 53.050 -0.021 0.000 0.852 584 N CB -0.053 38.428 38.487 -0.011 0.000 0.998 584 N HN 0.179 nan 8.380 nan 0.000 0.424 585 M N -0.060 119.524 119.600 -0.027 0.000 2.229 585 M HA -0.115 4.364 4.480 -0.002 0.000 0.264 585 M C 2.060 178.349 176.300 -0.017 0.000 1.063 585 M CA 1.200 56.489 55.300 -0.018 0.000 1.114 585 M CB -0.137 32.450 32.600 -0.021 0.000 1.387 585 M HN 0.220 nan 8.290 nan 0.000 0.420 586 Q N -0.254 119.526 119.800 -0.034 0.000 2.016 586 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 586 Q C 2.259 178.259 176.000 0.001 0.000 0.978 586 Q CA 1.113 56.902 55.803 -0.025 0.000 0.833 586 Q CB -0.222 28.484 28.738 -0.053 0.000 0.895 586 Q HN 0.392 nan 8.270 nan 0.000 0.427 587 R N 1.131 121.638 120.500 0.010 0.000 2.134 587 R HA -0.213 4.126 4.340 -0.002 0.000 0.248 587 R C 2.034 178.349 176.300 0.024 0.000 1.143 587 R CA 1.821 57.941 56.100 0.033 0.000 0.957 587 R CB -0.170 30.158 30.300 0.047 0.000 0.867 587 R HN 0.221 nan 8.270 nan 0.000 0.441 588 K N -0.798 119.611 120.400 0.015 0.000 2.062 588 K HA -0.053 4.266 4.320 -0.002 0.000 0.205 588 K C 2.281 178.887 176.600 0.011 0.000 1.051 588 K CA 1.434 57.728 56.287 0.013 0.000 0.941 588 K CB -0.172 32.333 32.500 0.009 0.000 0.719 588 K HN 0.031 nan 8.250 nan 0.000 0.440 589 S N 0.563 116.269 115.700 0.010 0.000 2.341 589 S HA -0.055 4.414 4.470 -0.002 0.000 0.216 589 S C 2.094 176.703 174.600 0.015 0.000 1.034 589 S CA 0.588 58.795 58.200 0.012 0.000 0.964 589 S CB -0.001 63.208 63.200 0.015 0.000 0.882 589 S HN 0.147 nan 8.310 nan 0.000 0.469 590 R N 1.296 121.806 120.500 0.017 0.000 2.115 590 R HA 0.120 4.459 4.340 -0.002 0.000 0.226 590 R C 1.238 177.550 176.300 0.020 0.000 1.100 590 R CA 1.425 57.538 56.100 0.020 0.000 0.980 590 R CB -1.122 29.190 30.300 0.020 0.000 0.875 590 R HN 0.561 nan 8.270 nan 0.000 0.445 591 G N 0.439 109.251 108.800 0.021 0.000 2.568 591 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.222 591 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.222 591 G C -2.383 172.532 174.900 0.025 0.000 1.321 591 G CA -0.307 44.806 45.100 0.020 0.000 0.893 591 G HN 0.329 nan 8.290 nan 0.000 0.569 592 P HA 0.456 nan 4.420 nan 0.000 0.272 592 P C -0.235 177.079 177.300 0.023 0.000 1.248 592 P CA -0.000 63.113 63.100 0.021 0.000 0.799 592 P CB 0.104 31.813 31.700 0.014 0.000 0.997 593 R N -0.367 120.146 120.500 0.021 0.000 2.396 593 R HA 0.513 4.852 4.340 -0.002 0.000 0.292 593 R C 1.109 177.418 176.300 0.014 0.000 1.240 593 R CA -0.459 55.654 56.100 0.022 0.000 1.270 593 R CB -0.586 29.730 30.300 0.027 0.000 1.108 593 R HN 0.456 nan 8.270 nan 0.000 0.573 594 G N 0.806 109.615 108.800 0.014 0.000 2.432 594 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.219 594 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.219 594 G C 0.605 175.511 174.900 0.010 0.000 1.135 594 G CA 0.672 45.778 45.100 0.010 0.000 0.767 594 G HN 0.598 nan 8.290 nan 0.000 0.550 595 E N -2.437 117.771 120.200 0.013 0.000 3.823 595 E HA 0.334 4.683 4.350 -0.002 0.000 0.225 595 E C 1.399 178.008 176.600 0.016 0.000 1.257 595 E CA 0.145 56.553 56.400 0.012 0.000 1.684 595 E CB 0.519 30.227 29.700 0.014 0.000 1.550 595 E HN 0.374 nan 8.360 nan 0.000 0.709 596 G N 0.414 109.226 108.800 0.021 0.000 2.509 596 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.259 596 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.259 596 G C 0.860 175.774 174.900 0.023 0.000 1.169 596 G CA 0.400 45.516 45.100 0.027 0.000 0.953 596 G HN 1.150 nan 8.290 nan 0.000 0.563 597 G N -1.587 107.229 108.800 0.027 0.000 2.179 597 G HA2 0.112 4.071 3.960 -0.002 0.000 0.260 597 G HA3 0.112 4.071 3.960 -0.002 0.000 0.260 597 G C 1.566 176.472 174.900 0.009 0.000 0.977 597 G CA 1.743 46.855 45.100 0.019 0.000 0.641 597 G HN 2.431 nan 8.290 nan 0.000 0.533 598 A N -0.079 122.743 122.820 0.005 0.000 2.889 598 A HA 0.668 4.987 4.320 -0.002 0.000 0.200 598 A C 2.252 179.808 177.584 -0.046 0.000 1.799 598 A CA 1.635 53.668 52.037 -0.008 0.000 0.670 598 A CB -0.390 18.611 19.000 0.002 0.000 1.241 598 A HN 0.375 nan 8.150 nan 0.000 0.479 599 M N -0.337 119.215 119.600 -0.080 0.000 2.236 599 M HA -0.088 4.391 4.480 -0.002 0.000 0.266 599 M C 2.435 178.604 176.300 -0.217 0.000 1.070 599 M CA 1.222 56.411 55.300 -0.184 0.000 1.137 599 M CB -0.399 32.072 32.600 -0.214 0.000 1.378 599 M HN 0.577 nan 8.290 nan 0.000 0.426 600 S N 0.648 116.279 115.700 -0.114 0.000 2.393 600 S HA -0.233 4.236 4.470 -0.002 0.000 0.235 600 S C 1.634 176.266 174.600 0.054 0.000 1.061 600 S CA 1.657 59.840 58.200 -0.027 0.000 1.129 600 S CB -0.502 62.780 63.200 0.136 0.000 1.011 600 S HN 0.464 nan 8.310 nan 0.000 0.436 601 E N 0.991 121.223 120.200 0.053 0.000 2.049 601 E HA -0.166 4.183 4.350 -0.002 0.000 0.198 601 E C 1.968 178.563 176.600 -0.009 0.000 1.007 601 E CA 1.229 57.663 56.400 0.056 0.000 0.809 601 E CB -0.562 29.146 29.700 0.015 0.000 0.749 601 E HN 0.447 nan 8.360 nan 0.000 0.450 602 N N 0.590 119.217 118.700 -0.122 0.000 2.142 602 N HA -0.067 4.672 4.740 -0.002 0.000 0.186 602 N C 2.130 177.455 175.510 -0.309 0.000 1.023 602 N CA 0.712 53.658 53.050 -0.174 0.000 0.852 602 N CB -0.332 38.031 38.487 -0.207 0.000 0.998 602 N HN 0.218 nan 8.380 nan 0.000 0.424 603 I N -0.719 119.523 120.570 -0.547 0.000 2.202 603 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 603 I C 1.972 177.833 176.117 -0.426 0.000 1.091 603 I CA 1.027 61.947 61.300 -0.633 0.000 1.368 603 I CB -0.328 37.262 38.000 -0.683 0.000 1.058 603 I HN 0.157 nan 8.210 nan 0.000 0.410 604 W N 1.389 122.557 121.300 -0.220 0.000 2.358 604 W HA -0.237 4.422 4.660 -0.001 0.000 0.303 604 W C 3.120 179.551 176.519 -0.147 0.000 1.208 604 W CA 1.346 58.602 57.345 -0.149 0.000 1.274 604 W CB -0.306 29.093 29.460 -0.103 0.000 1.138 604 W HN 0.207 nan 8.180 nan 0.000 0.515 605 S N -1.117 114.635 115.700 0.087 0.000 2.371 605 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 605 S C 1.584 176.151 174.600 -0.056 0.000 1.029 605 S CA 1.648 59.857 58.200 0.016 0.000 0.978 605 S CB -1.026 62.174 63.200 0.001 0.000 0.833 605 S HN 0.127 nan 8.310 nan 0.000 0.466 606 T N 3.071 117.535 114.554 -0.150 0.000 2.777 606 T HA 0.033 4.382 4.350 -0.002 0.000 0.266 606 T C 1.690 176.167 174.700 -0.372 0.000 1.040 606 T CA 1.277 63.215 62.100 -0.271 0.000 1.141 606 T CB -0.662 67.976 68.868 -0.384 0.000 0.868 606 T HN 0.284 nan 8.240 nan 0.000 0.444 607 L N 1.572 122.527 121.223 -0.447 0.000 2.013 607 L HA -0.103 4.236 4.340 -0.002 0.000 0.212 607 L C 2.464 179.365 176.870 0.051 0.000 1.073 607 L CA 1.801 56.557 54.840 -0.140 0.000 0.753 607 L CB -0.552 41.492 42.059 -0.025 0.000 0.890 607 L HN 0.033 nan 8.230 nan 0.000 0.432 608 R N -0.825 119.708 120.500 0.056 0.000 2.091 608 R HA -0.166 4.173 4.340 -0.002 0.000 0.238 608 R C 2.236 178.541 176.300 0.008 0.000 1.136 608 R CA 1.767 57.901 56.100 0.058 0.000 0.959 608 R CB -0.918 29.398 30.300 0.027 0.000 0.856 608 R HN 0.388 nan 8.270 nan 0.000 0.437 609 L N 0.694 121.909 121.223 -0.013 0.000 2.017 609 L HA -0.102 4.236 4.340 -0.002 0.000 0.208 609 L C 2.322 179.200 176.870 0.013 0.000 1.073 609 L CA 2.108 56.934 54.840 -0.023 0.000 0.745 609 L CB -0.843 41.202 42.059 -0.023 0.000 0.894 609 L HN 0.139 nan 8.230 nan 0.000 0.432 610 A N -0.535 122.338 122.820 0.089 0.000 1.927 610 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 610 A C 2.293 179.969 177.584 0.153 0.000 1.185 610 A CA 2.337 54.480 52.037 0.176 0.000 0.639 610 A CB -1.042 18.188 19.000 0.384 0.000 0.820 610 A HN 0.525 nan 8.150 nan 0.000 0.451 611 L N -0.512 120.821 121.223 0.184 0.000 2.093 611 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 611 L C 2.879 179.944 176.870 0.325 0.000 1.085 611 L CA 1.383 56.402 54.840 0.298 0.000 0.755 611 L CB -0.418 41.875 42.059 0.389 0.000 0.904 611 L HN 0.358 nan 8.230 nan 0.000 0.435 612 S N -0.112 115.654 115.700 0.110 0.000 2.359 612 S HA -0.211 4.258 4.470 -0.002 0.000 0.224 612 S C 1.940 176.561 174.600 0.034 0.000 1.035 612 S CA 1.647 59.844 58.200 -0.004 0.000 1.018 612 S CB -0.284 62.831 63.200 -0.142 0.000 0.876 612 S HN 0.328 nan 8.310 nan 0.000 0.448 613 M N 0.283 119.840 119.600 -0.072 0.000 2.296 613 M HA 0.028 4.506 4.480 -0.002 0.000 0.265 613 M C 2.003 178.226 176.300 -0.127 0.000 1.064 613 M CA 0.833 55.997 55.300 -0.226 0.000 1.109 613 M CB -0.288 31.915 32.600 -0.662 0.000 1.396 613 M HN 0.184 nan 8.290 nan 0.000 0.430 614 L N -0.159 121.076 121.223 0.020 0.000 2.156 614 L HA 0.104 4.443 4.340 -0.002 0.000 0.208 614 L C 1.542 178.494 176.870 0.136 0.000 1.095 614 L CA 1.887 56.815 54.840 0.146 0.000 0.770 614 L CB -0.520 41.680 42.059 0.235 0.000 0.914 614 L HN 0.517 nan 8.230 nan 0.000 0.439 615 G N -1.073 107.832 108.800 0.174 0.000 2.175 615 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.244 615 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.244 615 G C 0.596 175.541 174.900 0.075 0.000 0.982 615 G CA 0.327 45.529 45.100 0.170 0.000 0.641 615 G HN 0.413 nan 8.290 nan 0.000 0.527 616 Q N 1.154 120.979 119.800 0.042 0.000 2.613 616 Q HA 0.533 4.872 4.340 -0.002 0.000 0.228 616 Q C 1.700 177.357 176.000 -0.573 0.000 1.318 616 Q CA 0.497 56.221 55.803 -0.131 0.000 0.907 616 Q CB -0.133 28.616 28.738 0.018 0.000 1.593 616 Q HN 0.328 nan 8.270 nan 0.000 0.559 617 S N 2.288 117.605 115.700 -0.639 0.000 2.370 617 S HA -0.163 4.306 4.470 -0.002 0.000 0.226 617 S C 0.931 175.118 174.600 -0.688 0.000 1.033 617 S CA 1.624 59.234 58.200 -0.985 0.000 1.011 617 S CB -0.057 62.946 63.200 -0.328 0.000 0.852 617 S HN 0.874 nan 8.310 nan 0.000 0.457 618 D N 0.858 121.055 120.400 -0.338 0.000 2.332 618 D HA 0.199 4.838 4.640 -0.002 0.000 0.244 618 D C 0.792 177.032 176.300 -0.099 0.000 1.136 618 D CA 0.442 54.341 54.000 -0.168 0.000 0.884 618 D CB -0.137 40.600 40.800 -0.105 0.000 0.906 618 D HN 0.369 nan 8.370 nan 0.000 0.520 619 A N -0.876 121.869 122.820 -0.126 0.000 2.431 619 A HA 0.189 4.508 4.320 -0.002 0.000 0.239 619 A C 1.401 179.094 177.584 0.182 0.000 1.230 619 A CA -0.441 51.644 52.037 0.081 0.000 0.928 619 A CB -0.400 18.750 19.000 0.251 0.000 1.006 619 A HN 0.253 nan 8.150 nan 0.000 0.520 620 Y N -0.118 120.232 120.300 0.083 0.000 2.163 620 Y HA -0.137 4.413 4.550 -0.001 0.000 0.288 620 Y C 2.763 178.681 175.900 0.030 0.000 1.136 620 Y CA 0.544 58.678 58.100 0.057 0.000 1.147 620 Y CB -0.325 38.159 38.460 0.040 0.000 0.987 620 Y HN 0.413 nan 8.280 nan 0.000 0.509 621 G N 0.192 109.098 108.800 0.177 0.000 2.440 621 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 621 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 621 G C 1.829 176.757 174.900 0.046 0.000 1.154 621 G CA 1.073 46.223 45.100 0.084 0.000 0.767 621 G HN 0.461 nan 8.290 nan 0.000 0.552 622 A N 1.160 124.019 122.820 0.064 0.000 1.877 622 A HA 0.268 4.586 4.320 -0.002 0.000 0.216 622 A C 2.823 180.411 177.584 0.006 0.000 1.186 622 A CA 2.405 54.468 52.037 0.044 0.000 0.620 622 A CB -0.852 18.203 19.000 0.092 0.000 0.822 622 A HN 0.840 nan 8.150 nan 0.000 0.443 623 A N -0.463 122.404 122.820 0.079 0.000 1.969 623 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 623 A C 1.754 179.290 177.584 -0.080 0.000 1.169 623 A CA 1.704 53.780 52.037 0.065 0.000 0.635 623 A CB -0.481 18.649 19.000 0.218 0.000 0.810 623 A HN 0.458 nan 8.150 nan 0.000 0.445 624 D N 0.258 120.637 120.400 -0.034 0.000 2.117 624 D HA -0.058 4.581 4.640 -0.002 0.000 0.197 624 D C 2.095 178.301 176.300 -0.156 0.000 0.987 624 D CA 1.592 55.544 54.000 -0.078 0.000 0.829 624 D CB -0.302 40.483 40.800 -0.025 0.000 0.961 624 D HN 0.419 nan 8.370 nan 0.000 0.460 625 A N 0.328 123.059 122.820 -0.147 0.000 2.167 625 A HA -0.045 4.274 4.320 -0.002 0.000 0.214 625 A C 0.709 178.106 177.584 -0.312 0.000 1.151 625 A CA 0.344 52.276 52.037 -0.175 0.000 0.735 625 A CB -0.085 18.853 19.000 -0.104 0.000 0.802 625 A HN 0.166 nan 8.150 nan 0.000 0.467 626 R N -0.584 119.614 120.500 -0.504 0.000 3.776 626 R HA -0.147 4.191 4.340 -0.002 0.000 0.312 626 R C -0.760 175.223 176.300 -0.528 0.000 1.181 626 R CA 0.872 56.359 56.100 -1.021 0.000 0.836 626 R CB -2.635 26.970 30.300 -1.159 0.000 1.324 626 R HN 0.585 nan 8.270 nan 0.000 0.501 627 D N 1.542 121.809 120.400 -0.222 0.000 2.398 627 D HA 0.065 4.704 4.640 -0.002 0.000 0.250 627 D C 1.201 177.565 176.300 0.106 0.000 1.287 627 D CA -0.112 53.866 54.000 -0.037 0.000 0.992 627 D CB 0.508 41.303 40.800 -0.009 0.000 1.071 627 D HN 0.109 nan 8.370 nan 0.000 0.514 628 L N 3.265 124.616 121.223 0.214 0.000 2.056 628 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 628 L C 2.103 179.089 176.870 0.193 0.000 1.078 628 L CA 1.521 56.574 54.840 0.354 0.000 0.749 628 L CB -0.753 41.542 42.059 0.392 0.000 0.901 628 L HN 0.251 nan 8.230 nan 0.000 0.433 629 S N -0.974 114.805 115.700 0.131 0.000 2.365 629 S HA -0.218 4.251 4.470 -0.002 0.000 0.225 629 S C 1.800 176.457 174.600 0.095 0.000 1.039 629 S CA 1.957 60.213 58.200 0.093 0.000 1.033 629 S CB -0.601 62.638 63.200 0.066 0.000 0.887 629 S HN 0.594 nan 8.310 nan 0.000 0.447 630 T N 2.476 117.087 114.554 0.096 0.000 2.857 630 T HA 0.103 4.451 4.350 -0.002 0.000 0.266 630 T C 1.774 176.556 174.700 0.138 0.000 1.048 630 T CA 0.783 62.939 62.100 0.094 0.000 1.139 630 T CB -0.339 68.573 68.868 0.074 0.000 0.874 630 T HN 0.215 nan 8.240 nan 0.000 0.455 631 L N 0.422 121.752 121.223 0.178 0.000 2.017 631 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 631 L C 2.469 179.492 176.870 0.256 0.000 1.073 631 L CA 1.156 56.142 54.840 0.244 0.000 0.745 631 L CB -0.584 41.614 42.059 0.232 0.000 0.894 631 L HN 0.230 nan 8.230 nan 0.000 0.432 632 L N -0.819 120.505 121.223 0.168 0.000 2.042 632 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 632 L C 2.610 179.566 176.870 0.142 0.000 1.076 632 L CA 1.610 56.532 54.840 0.136 0.000 0.749 632 L CB -0.803 41.309 42.059 0.088 0.000 0.893 632 L HN 0.310 nan 8.230 nan 0.000 0.432 633 T N -0.650 113.975 114.554 0.119 0.000 2.737 633 T HA -0.198 4.151 4.350 -0.002 0.000 0.265 633 T C 1.899 176.651 174.700 0.086 0.000 1.038 633 T CA 1.371 63.522 62.100 0.085 0.000 1.144 633 T CB -0.170 68.735 68.868 0.062 0.000 0.866 633 T HN 0.232 nan 8.240 nan 0.000 0.434 634 M N -0.125 119.550 119.600 0.125 0.000 2.213 634 M HA 0.006 4.485 4.480 -0.002 0.000 0.263 634 M C 0.911 177.188 176.300 -0.040 0.000 1.062 634 M CA 1.547 56.885 55.300 0.062 0.000 1.105 634 M CB -0.195 32.484 32.600 0.132 0.000 1.385 634 M HN 0.177 nan 8.290 nan 0.000 0.417 635 F N -0.495 119.464 119.950 0.016 0.000 2.639 635 F HA 0.324 4.850 4.527 -0.002 0.000 0.300 635 F C 1.519 177.315 175.800 -0.007 0.000 1.109 635 F CA 0.200 58.203 58.000 0.005 0.000 1.335 635 F CB -0.092 38.914 39.000 0.010 0.000 1.014 635 F HN 0.286 nan 8.300 nan 0.000 0.537 636 G N 0.593 109.455 108.800 0.103 0.000 2.166 636 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.260 636 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.260 636 G C 0.163 175.098 174.900 0.057 0.000 0.986 636 G CA -0.081 45.051 45.100 0.053 0.000 0.683 636 G HN 0.144 nan 8.290 nan 0.000 0.527 637 L N 1.478 122.749 121.223 0.081 0.000 2.453 637 L HA 0.526 4.865 4.340 -0.002 0.000 0.261 637 L C -0.898 175.995 176.870 0.038 0.000 1.179 637 L CA -2.076 52.794 54.840 0.050 0.000 0.813 637 L CB 0.049 42.135 42.059 0.046 0.000 1.110 637 L HN 0.025 nan 8.230 nan 0.000 0.466 638 P HA 0.143 nan 4.420 nan 0.000 0.274 638 P C -0.889 176.426 177.300 0.024 0.000 1.246 638 P CA -0.551 62.561 63.100 0.020 0.000 0.795 638 P CB 0.745 32.452 31.700 0.012 0.000 1.006 639 Q N 0.000 119.815 119.800 0.024 0.000 2.315 639 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 639 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 639 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 639 Q HN 0.000 nan 8.270 nan 0.000 0.481