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 3h3t_1_A DATA FIRST_RESID 363 DATA SEQUENCE GTHRFVQKVE EMVQNHMTYS LQDVGGDANW QLVVEEGEMK VYRREVEENG DATA SEQUENCE IVLDPLKATH AVKGVTGHEV CNYFWNVDVR NDWETTIENF HVVETLADNA DATA SEQUENCE IIIYQTHKRV WPASQRDVLY LSVIRKIPAL TENDPETWIV CNFSVDHDSA DATA SEQUENCE PLNNRCVRAK INVAMICQTL VSPPEGNQEI SRDNILCKIT YVANVNPGGW DATA SEQUENCE APASVLRAVA KREYPKFLKR FTSYVQEKTA GKPILF 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 363 G HA2 0.000 nan 3.960 nan 0.000 0.244 363 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 363 G C 0.000 174.899 174.900 -0.002 0.000 0.946 363 G CA 0.000 45.122 45.100 0.037 0.000 0.502 364 T N 1.129 115.709 114.554 0.044 0.000 3.336 364 T HA 0.578 4.921 4.350 -0.011 0.000 0.384 364 T C -0.392 174.372 174.700 0.106 0.000 1.704 364 T CA -0.180 61.940 62.100 0.032 0.000 1.334 364 T CB -0.294 68.599 68.868 0.042 0.000 1.131 364 T HN 0.872 nan 8.240 nan 0.000 0.684 365 H N -0.985 118.129 119.070 0.074 0.000 2.834 365 H HA 0.576 5.125 4.556 -0.011 0.000 0.369 365 H C 1.139 176.509 175.328 0.069 0.000 1.174 365 H CA -1.556 54.547 56.048 0.091 0.000 1.165 365 H CB 1.150 30.999 29.762 0.144 0.000 1.820 365 H HN 0.108 nan 8.280 nan 0.000 0.558 366 R N 0.199 120.810 120.500 0.186 0.000 2.280 366 R HA 0.018 4.351 4.340 -0.011 0.000 0.207 366 R C -0.267 175.947 176.300 -0.144 0.000 1.043 366 R CA 1.133 57.196 56.100 -0.062 0.000 1.006 366 R CB -0.220 29.964 30.300 -0.192 0.000 0.885 366 R HN 0.409 nan 8.270 nan 0.000 0.467 367 F N 1.253 121.399 119.950 0.327 0.000 2.641 367 F HA 0.108 4.628 4.527 -0.011 0.000 0.302 367 F C 1.949 177.836 175.800 0.146 0.000 1.098 367 F CA -0.435 57.744 58.000 0.298 0.000 1.318 367 F CB 0.761 40.030 39.000 0.449 0.000 1.035 367 F HN -0.135 nan 8.300 nan 0.000 0.551 368 V N -2.177 117.685 119.914 -0.087 0.000 2.490 368 V HA -0.224 3.890 4.120 -0.011 0.000 0.250 368 V C 2.190 178.301 176.094 0.029 0.000 1.061 368 V CA 1.502 63.721 62.300 -0.136 0.000 1.064 368 V CB -0.522 31.119 31.823 -0.304 0.000 0.670 368 V HN 0.217 nan 8.190 nan 0.000 0.461 369 Q N 0.862 120.680 119.800 0.031 0.000 2.046 369 Q HA -0.153 4.180 4.340 -0.011 0.000 0.200 369 Q C 2.284 178.329 176.000 0.074 0.000 0.975 369 Q CA 2.114 57.939 55.803 0.037 0.000 0.836 369 Q CB -0.473 28.272 28.738 0.012 0.000 0.896 369 Q HN 0.671 nan 8.270 nan 0.000 0.428 370 K N 0.801 121.288 120.400 0.144 0.000 2.057 370 K HA -0.070 4.243 4.320 -0.011 0.000 0.207 370 K C 2.020 178.680 176.600 0.100 0.000 1.049 370 K CA 0.904 57.270 56.287 0.131 0.000 0.931 370 K CB -0.575 32.103 32.500 0.297 0.000 0.714 370 K HN -0.002 nan 8.250 nan 0.000 0.440 371 V N 1.610 121.692 119.914 0.281 0.000 2.332 371 V HA -0.232 3.881 4.120 -0.011 0.000 0.248 371 V C 2.327 178.527 176.094 0.176 0.000 1.055 371 V CA 2.026 64.521 62.300 0.325 0.000 1.038 371 V CB -0.461 31.588 31.823 0.377 0.000 0.651 371 V HN 0.387 nan 8.190 nan 0.000 0.450 372 E N -0.173 120.096 120.200 0.115 0.000 2.058 372 E HA -0.268 4.075 4.350 -0.011 0.000 0.194 372 E C 2.249 178.878 176.600 0.048 0.000 0.997 372 E CA 1.662 58.103 56.400 0.069 0.000 0.801 372 E CB -0.244 29.481 29.700 0.041 0.000 0.746 372 E HN 0.768 nan 8.360 nan 0.000 0.450 373 E N -0.209 120.005 120.200 0.023 0.000 2.106 373 E HA -0.166 4.177 4.350 -0.011 0.000 0.192 373 E C 1.955 178.545 176.600 -0.017 0.000 0.984 373 E CA 0.854 57.252 56.400 -0.005 0.000 0.806 373 E CB 0.108 29.790 29.700 -0.029 0.000 0.750 373 E HN 0.075 nan 8.360 nan 0.000 0.458 374 M N 0.454 120.030 119.600 -0.040 0.000 2.077 374 M HA -0.118 4.355 4.480 -0.011 0.000 0.261 374 M C 2.476 178.871 176.300 0.158 0.000 1.070 374 M CA 0.882 56.175 55.300 -0.013 0.000 1.125 374 M CB -0.960 31.578 32.600 -0.105 0.000 1.339 374 M HN 0.086 nan 8.290 nan 0.000 0.409 375 V N 0.434 120.452 119.914 0.174 0.000 2.332 375 V HA -0.275 3.838 4.120 -0.011 0.000 0.248 375 V C 2.566 178.740 176.094 0.134 0.000 1.055 375 V CA 1.882 64.289 62.300 0.178 0.000 1.038 375 V CB -0.881 31.016 31.823 0.123 0.000 0.651 375 V HN 0.423 nan 8.190 nan 0.000 0.450 376 Q N 0.699 120.550 119.800 0.084 0.000 2.020 376 Q HA -0.164 4.169 4.340 -0.011 0.000 0.202 376 Q C 2.086 178.134 176.000 0.079 0.000 0.982 376 Q CA 1.909 57.748 55.803 0.059 0.000 0.838 376 Q CB -0.583 28.178 28.738 0.039 0.000 0.899 376 Q HN 0.610 nan 8.270 nan 0.000 0.423 377 N N -0.379 118.365 118.700 0.073 0.000 2.094 377 N HA -0.176 4.557 4.740 -0.011 0.000 0.191 377 N C 1.623 177.188 175.510 0.092 0.000 1.023 377 N CA 1.432 54.547 53.050 0.108 0.000 0.857 377 N CB -0.391 38.041 38.487 -0.092 0.000 1.013 377 N HN 0.429 nan 8.380 nan 0.000 0.426 378 H N -0.300 118.838 119.070 0.114 0.000 2.363 378 H HA 0.080 4.629 4.556 -0.011 0.000 0.301 378 H C 1.849 177.214 175.328 0.061 0.000 1.074 378 H CA 0.863 56.964 56.048 0.089 0.000 1.354 378 H CB 0.079 29.885 29.762 0.072 0.000 1.397 378 H HN 0.156 nan 8.280 nan 0.000 0.516 379 M N 0.250 119.943 119.600 0.155 0.000 2.159 379 M HA -0.113 4.360 4.480 -0.011 0.000 0.263 379 M C 2.474 178.779 176.300 0.009 0.000 1.063 379 M CA 1.651 56.989 55.300 0.064 0.000 1.110 379 M CB -1.194 31.425 32.600 0.032 0.000 1.374 379 M HN 0.380 nan 8.290 nan 0.000 0.411 380 T N -1.926 112.617 114.554 -0.020 0.000 2.781 380 T HA -0.081 4.262 4.350 -0.011 0.000 0.252 380 T C 1.815 176.400 174.700 -0.192 0.000 1.039 380 T CA 0.865 62.862 62.100 -0.171 0.000 1.147 380 T CB -0.596 68.079 68.868 -0.323 0.000 0.865 380 T HN 0.302 nan 8.240 nan 0.000 0.423 381 Y N 1.228 121.514 120.300 -0.023 0.000 2.490 381 Y HA 0.388 4.932 4.550 -0.011 0.000 0.285 381 Y C 3.002 178.893 175.900 -0.016 0.000 1.117 381 Y CA 0.468 58.553 58.100 -0.025 0.000 1.262 381 Y CB 0.103 38.541 38.460 -0.036 0.000 1.043 381 Y HN 0.229 nan 8.280 nan 0.000 0.553 382 S N -0.380 115.416 115.700 0.160 0.000 2.478 382 S HA 0.082 4.546 4.470 -0.011 0.000 0.222 382 S C 1.662 176.277 174.600 0.024 0.000 1.008 382 S CA 0.392 58.666 58.200 0.124 0.000 0.928 382 S CB -0.045 63.327 63.200 0.288 0.000 0.781 382 S HN 0.341 nan 8.310 nan 0.000 0.518 383 L N 1.126 122.357 121.223 0.014 0.000 2.509 383 L HA 0.163 4.496 4.340 -0.011 0.000 0.222 383 L C 1.258 178.088 176.870 -0.068 0.000 1.123 383 L CA 0.151 54.977 54.840 -0.024 0.000 0.856 383 L CB -0.199 41.854 42.059 -0.010 0.000 0.985 383 L HN 0.343 nan 8.230 nan 0.000 0.456 384 Q N 1.034 120.789 119.800 -0.075 0.000 2.414 384 Q HA -0.115 4.218 4.340 -0.011 0.000 0.288 384 Q C -0.240 175.656 176.000 -0.173 0.000 1.086 384 Q CA 0.263 56.005 55.803 -0.102 0.000 0.943 384 Q CB 0.627 29.322 28.738 -0.072 0.000 1.282 384 Q HN 0.013 nan 8.270 nan 0.000 0.438 385 D N 2.040 122.341 120.400 -0.166 0.000 2.308 385 D HA 0.112 4.746 4.640 -0.011 0.000 0.251 385 D C -0.347 175.763 176.300 -0.316 0.000 1.127 385 D CA -0.037 53.837 54.000 -0.210 0.000 0.876 385 D CB 1.612 42.333 40.800 -0.132 0.000 1.176 385 D HN 0.340 nan 8.370 nan 0.000 0.446 386 V N 3.486 123.108 119.914 -0.488 0.000 3.477 386 V HA 0.158 4.271 4.120 -0.011 0.000 0.297 386 V C 1.872 177.618 176.094 -0.580 0.000 1.433 386 V CA 0.658 62.511 62.300 -0.744 0.000 1.052 386 V CB 0.962 31.982 31.823 -1.339 0.000 0.895 386 V HN 0.718 nan 8.190 nan 0.000 0.438 387 G N 0.707 109.303 108.800 -0.339 0.000 2.433 387 G HA2 -0.124 3.829 3.960 -0.011 0.000 0.216 387 G HA3 -0.124 3.829 3.960 -0.011 0.000 0.216 387 G C 1.399 176.300 174.900 0.002 0.000 1.186 387 G CA 0.978 46.026 45.100 -0.087 0.000 0.779 387 G HN 0.598 nan 8.290 nan 0.000 0.543 388 G N -0.541 108.245 108.800 -0.023 0.000 3.141 388 G HA2 0.164 4.117 3.960 -0.011 0.000 0.218 388 G HA3 0.164 4.117 3.960 -0.011 0.000 0.218 388 G C -0.054 174.861 174.900 0.026 0.000 1.170 388 G CA 0.001 45.109 45.100 0.014 0.000 0.769 388 G HN 0.314 nan 8.290 nan 0.000 0.546 389 D N 1.220 121.629 120.400 0.015 0.000 2.338 389 D HA 0.367 5.000 4.640 -0.011 0.000 0.255 389 D C 1.438 177.833 176.300 0.159 0.000 1.237 389 D CA -0.081 53.968 54.000 0.082 0.000 0.883 389 D CB 1.495 42.348 40.800 0.088 0.000 1.087 389 D HN 0.035 nan 8.370 nan 0.000 0.485 390 A N 4.176 127.068 122.820 0.119 0.000 2.168 390 A HA -0.121 4.192 4.320 -0.011 0.000 0.215 390 A C 1.624 179.269 177.584 0.102 0.000 1.152 390 A CA 0.689 52.788 52.037 0.102 0.000 0.716 390 A CB -0.298 18.740 19.000 0.062 0.000 0.794 390 A HN 0.681 nan 8.150 nan 0.000 0.465 391 N N -1.901 116.873 118.700 0.123 0.000 2.398 391 N HA 0.073 4.806 4.740 -0.011 0.000 0.188 391 N C -0.737 174.724 175.510 -0.082 0.000 1.122 391 N CA 0.030 53.090 53.050 0.016 0.000 0.866 391 N CB 0.134 38.607 38.487 -0.024 0.000 0.970 391 N HN 0.620 nan 8.380 nan 0.000 0.462 392 W N 0.849 122.157 121.300 0.014 0.000 2.689 392 W HA 0.434 5.087 4.660 -0.012 0.000 0.340 392 W C -0.132 176.450 176.519 0.105 0.000 1.060 392 W CA -0.778 56.596 57.345 0.049 0.000 1.218 392 W CB 1.005 30.470 29.460 0.009 0.000 1.410 392 W HN -0.217 nan 8.180 nan 0.000 0.528 393 Q N 2.621 122.632 119.800 0.353 0.000 2.333 393 Q HA 0.520 4.854 4.340 -0.011 0.000 0.267 393 Q C -1.428 174.741 176.000 0.282 0.000 1.012 393 Q CA -1.063 54.891 55.803 0.251 0.000 0.824 393 Q CB 1.765 30.573 28.738 0.116 0.000 1.290 393 Q HN 0.570 nan 8.270 nan 0.000 0.449 394 L N 6.051 127.376 121.223 0.170 0.000 2.325 394 L HA 0.182 4.516 4.340 -0.011 0.000 0.284 394 L C 0.016 176.830 176.870 -0.094 0.000 1.089 394 L CA 0.415 55.176 54.840 -0.133 0.000 0.836 394 L CB 1.188 43.133 42.059 -0.189 0.000 1.184 394 L HN 0.725 nan 8.230 nan 0.000 0.444 395 V N 3.148 122.998 119.914 -0.106 0.000 3.379 395 V HA 0.381 4.494 4.120 -0.011 0.000 0.249 395 V C 0.338 176.393 176.094 -0.066 0.000 1.184 395 V CA 0.221 62.491 62.300 -0.050 0.000 1.106 395 V CB 0.399 32.219 31.823 -0.005 0.000 0.826 395 V HN 0.383 nan 8.190 nan 0.000 0.465 396 V N 1.577 121.425 119.914 -0.111 0.000 2.577 396 V HA 0.585 4.698 4.120 -0.011 0.000 0.303 396 V C -0.873 175.134 176.094 -0.145 0.000 1.042 396 V CA -0.404 61.839 62.300 -0.095 0.000 0.872 396 V CB 1.768 33.557 31.823 -0.055 0.000 0.998 396 V HN 0.567 nan 8.190 nan 0.000 0.423 397 E N 3.670 123.801 120.200 -0.115 0.000 2.224 397 E HA 0.618 4.961 4.350 -0.011 0.000 0.265 397 E C -1.138 175.405 176.600 -0.096 0.000 0.878 397 E CA -0.514 55.811 56.400 -0.124 0.000 0.759 397 E CB 1.952 31.587 29.700 -0.109 0.000 1.164 397 E HN 0.798 nan 8.360 nan 0.000 0.414 398 E N 3.914 124.044 120.200 -0.117 0.000 2.317 398 E HA 0.414 4.757 4.350 -0.011 0.000 0.270 398 E C 0.144 176.687 176.600 -0.096 0.000 0.899 398 E CA 0.140 56.486 56.400 -0.090 0.000 0.814 398 E CB 0.945 30.598 29.700 -0.079 0.000 1.296 398 E HN 0.853 nan 8.360 nan 0.000 0.404 399 G N 4.172 112.940 108.800 -0.053 0.000 2.591 399 G HA2 -0.364 3.590 3.960 -0.011 0.000 0.298 399 G HA3 -0.364 3.590 3.960 -0.011 0.000 0.298 399 G C 0.647 175.530 174.900 -0.029 0.000 1.195 399 G CA 0.437 45.523 45.100 -0.024 0.000 0.989 399 G HN 0.622 nan 8.290 nan 0.000 0.551 400 E N 0.619 120.832 120.200 0.021 0.000 2.482 400 E HA 0.068 4.411 4.350 -0.011 0.000 0.196 400 E C 1.562 178.107 176.600 -0.091 0.000 1.047 400 E CA 0.414 56.845 56.400 0.051 0.000 0.869 400 E CB 0.040 29.862 29.700 0.203 0.000 0.836 400 E HN 0.547 nan 8.360 nan 0.000 0.520 401 M N 1.385 120.758 119.600 -0.377 0.000 2.180 401 M HA 0.152 4.626 4.480 -0.011 0.000 0.358 401 M C -0.769 175.364 176.300 -0.278 0.000 1.233 401 M CA 0.132 55.083 55.300 -0.582 0.000 1.114 401 M CB 0.568 32.660 32.600 -0.846 0.000 1.594 401 M HN -0.326 nan 8.290 nan 0.000 0.467 402 K N 3.858 124.133 120.400 -0.208 0.000 2.443 402 K HA 0.630 4.943 4.320 -0.011 0.000 0.252 402 K C -1.692 174.751 176.600 -0.261 0.000 0.933 402 K CA -0.818 55.321 56.287 -0.247 0.000 0.792 402 K CB 2.693 35.060 32.500 -0.222 0.000 1.185 402 K HN 0.487 nan 8.250 nan 0.000 0.425 403 V N 3.755 123.467 119.914 -0.337 0.000 2.487 403 V HA 0.436 4.549 4.120 -0.011 0.000 0.298 403 V C -1.210 174.720 176.094 -0.272 0.000 1.028 403 V CA -0.873 61.322 62.300 -0.176 0.000 0.860 403 V CB 0.785 32.580 31.823 -0.048 0.000 0.991 403 V HN 0.619 nan 8.190 nan 0.000 0.427 404 Y N 3.811 124.166 120.300 0.092 0.000 2.509 404 Y HA 0.849 5.392 4.550 -0.011 0.000 0.341 404 Y C 0.375 176.463 175.900 0.313 0.000 1.038 404 Y CA -1.012 57.212 58.100 0.205 0.000 1.089 404 Y CB 2.039 40.640 38.460 0.235 0.000 1.241 404 Y HN 0.723 nan 8.280 nan 0.000 0.468 405 R N 0.643 121.419 120.500 0.459 0.000 2.774 405 R HA 0.724 5.057 4.340 -0.011 0.000 0.272 405 R C -1.666 174.594 176.300 -0.066 0.000 1.000 405 R CA -1.232 54.997 56.100 0.215 0.000 0.906 405 R CB 2.218 32.551 30.300 0.054 0.000 1.227 405 R HN 0.700 nan 8.270 nan 0.000 0.468 406 R N 1.401 121.589 120.500 -0.520 0.000 2.494 406 R HA 0.228 4.561 4.340 -0.011 0.000 0.305 406 R C -1.052 175.023 176.300 -0.375 0.000 0.959 406 R CA -0.590 55.097 56.100 -0.688 0.000 0.864 406 R CB 1.825 31.312 30.300 -1.356 0.000 1.159 406 R HN 0.803 nan 8.270 nan 0.000 0.446 407 E N 2.695 122.744 120.200 -0.251 0.000 2.180 407 E HA 0.226 4.569 4.350 -0.011 0.000 0.283 407 E C -1.077 175.427 176.600 -0.160 0.000 1.061 407 E CA -0.209 56.090 56.400 -0.169 0.000 0.861 407 E CB 1.537 31.169 29.700 -0.114 0.000 1.056 407 E HN 0.213 nan 8.360 nan 0.000 0.407 408 V N 3.744 123.572 119.914 -0.142 0.000 2.808 408 V HA 0.317 4.430 4.120 -0.011 0.000 0.308 408 V C -0.855 175.187 176.094 -0.086 0.000 1.099 408 V CA -0.838 61.392 62.300 -0.117 0.000 0.920 408 V CB 2.086 33.828 31.823 -0.133 0.000 1.014 408 V HN 0.745 nan 8.190 nan 0.000 0.425 409 E N 2.645 122.809 120.200 -0.060 0.000 2.367 409 E HA 0.767 5.110 4.350 -0.011 0.000 0.273 409 E C -1.362 175.229 176.600 -0.016 0.000 0.903 409 E CA -0.906 55.473 56.400 -0.036 0.000 0.764 409 E CB 2.451 32.137 29.700 -0.023 0.000 1.252 409 E HN 0.568 nan 8.360 nan 0.000 0.446 410 E N 1.428 121.629 120.200 0.002 0.000 2.279 410 E HA 0.352 4.695 4.350 -0.011 0.000 0.252 410 E C -1.109 175.515 176.600 0.040 0.000 0.894 410 E CA -0.799 55.609 56.400 0.013 0.000 0.785 410 E CB 0.927 30.630 29.700 0.005 0.000 1.237 410 E HN 0.756 nan 8.360 nan 0.000 0.418 411 N N 2.095 120.822 118.700 0.045 0.000 2.780 411 N HA -0.239 4.495 4.740 -0.011 0.000 0.248 411 N C 0.658 176.240 175.510 0.119 0.000 1.102 411 N CA 0.384 53.471 53.050 0.062 0.000 0.697 411 N CB -0.766 37.752 38.487 0.052 0.000 1.028 411 N HN 0.919 nan 8.380 nan 0.000 0.554 412 G N -1.287 107.599 108.800 0.144 0.000 2.199 412 G HA2 -0.318 3.635 3.960 -0.011 0.000 0.254 412 G HA3 -0.318 3.635 3.960 -0.011 0.000 0.254 412 G C 0.065 175.131 174.900 0.276 0.000 0.982 412 G CA 0.453 45.726 45.100 0.290 0.000 0.632 412 G HN 0.395 nan 8.290 nan 0.000 0.529 413 I N 1.762 122.418 120.570 0.143 0.000 2.304 413 I HA 0.422 4.585 4.170 -0.011 0.000 0.291 413 I C 0.864 176.952 176.117 -0.050 0.000 1.018 413 I CA -0.858 60.459 61.300 0.028 0.000 1.260 413 I CB 1.757 39.794 38.000 0.061 0.000 1.390 413 I HN -0.068 nan 8.210 nan 0.000 0.475 414 V N 7.614 127.445 119.914 -0.138 0.000 2.493 414 V HA -0.023 4.091 4.120 -0.011 0.000 0.292 414 V C 1.175 177.209 176.094 -0.101 0.000 1.016 414 V CA 0.481 62.698 62.300 -0.138 0.000 1.097 414 V CB 0.228 31.926 31.823 -0.208 0.000 0.947 414 V HN 0.654 nan 8.190 nan 0.000 0.479 415 L N 2.157 123.333 121.223 -0.079 0.000 2.731 415 L HA 0.251 4.584 4.340 -0.011 0.000 0.240 415 L C 0.306 177.133 176.870 -0.071 0.000 1.120 415 L CA -0.279 54.526 54.840 -0.059 0.000 0.913 415 L CB 0.010 42.040 42.059 -0.049 0.000 1.213 415 L HN 0.575 nan 8.230 nan 0.000 0.515 416 D N 2.837 123.178 120.400 -0.098 0.000 6.725 416 D HA -0.098 4.535 4.640 -0.011 0.000 0.164 416 D C -2.123 174.111 176.300 -0.109 0.000 1.245 416 D CA 0.275 54.200 54.000 -0.124 0.000 0.790 416 D CB -0.177 40.558 40.800 -0.107 0.000 1.490 416 D HN 0.084 nan 8.370 nan 0.000 0.862 417 P HA 0.076 nan 4.420 nan 0.000 0.266 417 P C -0.130 177.174 177.300 0.007 0.000 1.195 417 P CA -0.181 62.876 63.100 -0.073 0.000 0.768 417 P CB 0.571 32.188 31.700 -0.138 0.000 0.838 418 L N 2.468 123.771 121.223 0.133 0.000 2.370 418 L HA 0.717 5.051 4.340 -0.011 0.000 0.266 418 L C -0.752 176.274 176.870 0.259 0.000 1.002 418 L CA -0.735 54.215 54.840 0.183 0.000 0.818 418 L CB 2.045 44.005 42.059 -0.164 0.000 1.325 418 L HN 0.204 nan 8.230 nan 0.000 0.418 419 K N 3.794 124.372 120.400 0.297 0.000 2.553 419 K HA 0.809 5.122 4.320 -0.011 0.000 0.250 419 K C -1.958 174.777 176.600 0.225 0.000 0.953 419 K CA -0.396 55.966 56.287 0.125 0.000 0.800 419 K CB 1.961 34.313 32.500 -0.247 0.000 1.243 419 K HN 0.743 nan 8.250 nan 0.000 0.435 420 A N 2.232 125.180 122.820 0.214 0.000 2.355 420 A HA 0.656 4.969 4.320 -0.011 0.000 0.317 420 A C -0.622 177.061 177.584 0.165 0.000 1.094 420 A CA -0.669 51.488 52.037 0.200 0.000 0.764 420 A CB 1.326 20.429 19.000 0.171 0.000 1.230 420 A HN 0.740 nan 8.150 nan 0.000 0.448 421 T N -0.373 114.270 114.554 0.148 0.000 2.888 421 T HA 0.745 5.088 4.350 -0.011 0.000 0.284 421 T C -0.625 174.139 174.700 0.107 0.000 1.017 421 T CA -0.482 61.691 62.100 0.122 0.000 1.022 421 T CB 1.350 70.290 68.868 0.120 0.000 1.013 421 T HN 0.749 nan 8.240 nan 0.000 0.465 422 H N 0.143 119.224 119.070 0.019 0.000 3.012 422 H HA 0.695 5.244 4.556 -0.012 0.000 0.367 422 H C -1.567 173.756 175.328 -0.008 0.000 1.211 422 H CA -0.652 55.390 56.048 -0.009 0.000 1.139 422 H CB 2.009 31.748 29.762 -0.039 0.000 1.838 422 H HN 1.077 nan 8.280 nan 0.000 0.550 423 A N 3.070 126.055 122.820 0.275 0.000 2.335 423 A HA 0.608 4.921 4.320 -0.011 0.000 0.304 423 A C -1.299 176.210 177.584 -0.124 0.000 1.118 423 A CA -0.529 51.533 52.037 0.042 0.000 0.757 423 A CB 0.767 19.805 19.000 0.063 0.000 1.188 423 A HN 0.280 nan 8.150 nan 0.000 0.460 424 V N 3.679 123.471 119.914 -0.202 0.000 2.407 424 V HA 0.320 4.433 4.120 -0.011 0.000 0.291 424 V C 0.025 176.022 176.094 -0.161 0.000 1.018 424 V CA -0.943 61.197 62.300 -0.266 0.000 0.842 424 V CB 1.647 33.241 31.823 -0.382 0.000 0.996 424 V HN 0.839 nan 8.190 nan 0.000 0.426 425 K N 2.713 123.035 120.400 -0.130 0.000 2.368 425 K HA 0.434 4.748 4.320 -0.011 0.000 0.282 425 K C 1.117 177.647 176.600 -0.117 0.000 1.035 425 K CA 1.060 57.289 56.287 -0.096 0.000 0.973 425 K CB 0.953 33.409 32.500 -0.073 0.000 0.957 425 K HN 1.171 nan 8.250 nan 0.000 0.474 426 G N 1.438 110.175 108.800 -0.104 0.000 2.157 426 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.239 426 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.239 426 G C -0.147 174.659 174.900 -0.156 0.000 0.982 426 G CA 0.200 45.229 45.100 -0.119 0.000 0.650 426 G HN 0.656 nan 8.290 nan 0.000 0.527 427 V N -1.918 117.900 119.914 -0.160 0.000 3.040 427 V HA 0.984 5.097 4.120 -0.011 0.000 0.312 427 V C 0.241 176.244 176.094 -0.151 0.000 1.115 427 V CA 0.234 62.424 62.300 -0.185 0.000 0.998 427 V CB 1.763 33.456 31.823 -0.218 0.000 1.042 427 V HN 1.235 nan 8.190 nan 0.000 0.433 428 T N -0.147 114.308 114.554 -0.164 0.000 2.923 428 T HA 0.636 4.979 4.350 -0.011 0.000 0.281 428 T C 1.225 175.914 174.700 -0.019 0.000 0.995 428 T CA 0.061 62.097 62.100 -0.106 0.000 0.985 428 T CB 1.266 70.010 68.868 -0.207 0.000 1.114 428 T HN 1.379 nan 8.240 nan 0.000 0.548 429 G N -1.110 107.739 108.800 0.082 0.000 2.402 429 G HA2 -0.179 3.774 3.960 -0.011 0.000 0.216 429 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.216 429 G C 1.298 176.219 174.900 0.035 0.000 1.162 429 G CA 0.907 46.089 45.100 0.136 0.000 0.777 429 G HN 1.031 nan 8.290 nan 0.000 0.539 430 H N 0.345 119.212 119.070 -0.339 0.000 2.353 430 H HA -0.083 4.467 4.556 -0.012 0.000 0.298 430 H C 2.563 177.608 175.328 -0.471 0.000 1.103 430 H CA 1.616 57.087 56.048 -0.963 0.000 1.293 430 H CB 0.185 29.424 29.762 -0.871 0.000 1.372 430 H HN 0.452 nan 8.280 nan 0.000 0.501 431 E N -0.316 119.822 120.200 -0.104 0.000 2.051 431 E HA -0.145 4.199 4.350 -0.011 0.000 0.192 431 E C 2.399 179.114 176.600 0.191 0.000 0.991 431 E CA 1.264 57.668 56.400 0.006 0.000 0.799 431 E CB 0.120 29.790 29.700 -0.050 0.000 0.748 431 E HN 0.268 nan 8.360 nan 0.000 0.449 432 V N 0.546 120.529 119.914 0.114 0.000 2.407 432 V HA -0.276 3.837 4.120 -0.011 0.000 0.248 432 V C 2.238 178.585 176.094 0.422 0.000 1.055 432 V CA 1.369 63.791 62.300 0.203 0.000 1.049 432 V CB -0.264 31.626 31.823 0.112 0.000 0.662 432 V HN 0.482 nan 8.190 nan 0.000 0.455 433 C N -0.260 119.227 119.300 0.312 0.000 2.467 433 C HA -0.053 4.400 4.460 -0.011 0.000 0.279 433 C C 2.510 177.744 174.990 0.407 0.000 1.347 433 C CA 0.810 60.061 59.018 0.389 0.000 1.748 433 C CB -1.538 26.395 27.740 0.322 0.000 1.977 433 C HN 0.650 nan 8.230 nan 0.000 0.501 434 N N -0.188 118.667 118.700 0.258 0.000 2.058 434 N HA -0.161 4.572 4.740 -0.011 0.000 0.191 434 N C 1.487 177.171 175.510 0.291 0.000 1.037 434 N CA 1.509 54.678 53.050 0.197 0.000 0.848 434 N CB -0.269 38.200 38.487 -0.031 0.000 1.021 434 N HN 0.532 nan 8.380 nan 0.000 0.422 435 Y N -0.107 120.396 120.300 0.338 0.000 2.224 435 Y HA -0.200 4.343 4.550 -0.012 0.000 0.289 435 Y C 2.090 178.370 175.900 0.634 0.000 1.146 435 Y CA 1.073 59.441 58.100 0.447 0.000 1.182 435 Y CB -0.342 38.308 38.460 0.317 0.000 0.983 435 Y HN 0.119 nan 8.280 nan 0.000 0.524 436 F N -1.144 119.172 119.950 0.609 0.000 2.146 436 F HA -0.227 4.294 4.527 -0.011 0.000 0.298 436 F C 2.046 178.078 175.800 0.387 0.000 1.096 436 F CA 1.334 59.495 58.000 0.268 0.000 1.275 436 F CB -0.631 38.412 39.000 0.072 0.000 1.008 436 F HN 0.178 nan 8.300 nan 0.000 0.480 437 W N 1.320 122.718 121.300 0.162 0.000 2.453 437 W HA 0.014 4.669 4.660 -0.009 0.000 0.289 437 W C 0.762 177.291 176.519 0.016 0.000 1.215 437 W CA 0.777 58.140 57.345 0.030 0.000 1.297 437 W CB -0.555 28.984 29.460 0.132 0.000 1.113 437 W HN -0.118 nan 8.180 nan 0.000 0.551 438 N N 0.872 119.661 118.700 0.149 0.000 2.416 438 N HA -0.040 4.694 4.740 -0.011 0.000 0.265 438 N C 1.140 176.572 175.510 -0.130 0.000 1.195 438 N CA 0.742 53.773 53.050 -0.032 0.000 0.943 438 N CB 1.193 39.760 38.487 0.133 0.000 1.115 438 N HN 0.109 nan 8.380 nan 0.000 0.481 439 V N 0.427 120.162 119.914 -0.299 0.000 2.759 439 V HA -0.075 4.038 4.120 -0.011 0.000 0.256 439 V C 1.001 177.091 176.094 -0.006 0.000 1.080 439 V CA 1.408 63.598 62.300 -0.184 0.000 1.101 439 V CB -0.313 31.437 31.823 -0.122 0.000 0.698 439 V HN 0.468 nan 8.190 nan 0.000 0.477 440 D N 1.296 121.697 120.400 0.003 0.000 2.348 440 D HA -0.028 4.605 4.640 -0.011 0.000 0.216 440 D C 1.889 178.235 176.300 0.077 0.000 0.970 440 D CA 1.709 55.735 54.000 0.044 0.000 0.889 440 D CB 0.560 41.381 40.800 0.035 0.000 0.912 440 D HN 0.699 nan 8.370 nan 0.000 0.524 441 V N -1.879 118.101 119.914 0.111 0.000 3.528 441 V HA 0.252 4.366 4.120 -0.011 0.000 0.294 441 V C 2.043 178.158 176.094 0.034 0.000 1.404 441 V CA -0.239 62.175 62.300 0.189 0.000 1.065 441 V CB 0.237 32.328 31.823 0.448 0.000 0.904 441 V HN -0.168 nan 8.190 nan 0.000 0.435 442 R N 2.349 122.764 120.500 -0.141 0.000 2.113 442 R HA -0.196 4.137 4.340 -0.011 0.000 0.244 442 R C 1.803 177.633 176.300 -0.782 0.000 1.142 442 R CA 2.906 58.631 56.100 -0.624 0.000 0.953 442 R CB -0.808 29.080 30.300 -0.686 0.000 0.860 442 R HN 0.689 nan 8.270 nan 0.000 0.438 443 N N -0.178 118.309 118.700 -0.354 0.000 2.550 443 N HA -0.079 4.654 4.740 -0.011 0.000 0.186 443 N C 0.495 175.856 175.510 -0.247 0.000 1.110 443 N CA 0.693 53.580 53.050 -0.272 0.000 0.912 443 N CB 0.117 38.545 38.487 -0.098 0.000 0.968 443 N HN 0.291 nan 8.380 nan 0.000 0.448 444 D N -0.280 119.965 120.400 -0.260 0.000 2.224 444 D HA -0.100 4.533 4.640 -0.011 0.000 0.205 444 D C 1.474 177.606 176.300 -0.279 0.000 0.965 444 D CA 0.787 54.645 54.000 -0.237 0.000 0.852 444 D CB 0.025 40.654 40.800 -0.286 0.000 0.947 444 D HN 0.596 nan 8.370 nan 0.000 0.494 445 W N 0.248 121.372 121.300 -0.293 0.000 3.097 445 W HA 0.263 4.918 4.660 -0.008 0.000 0.245 445 W C 0.216 176.737 176.519 0.003 0.000 1.120 445 W CA -0.433 56.820 57.345 -0.153 0.000 1.468 445 W CB -0.202 29.225 29.460 -0.055 0.000 0.851 445 W HN -0.241 nan 8.180 nan 0.000 0.692 446 E N 3.104 122.894 120.200 -0.685 0.000 2.299 446 E HA 0.098 4.441 4.350 -0.011 0.000 0.272 446 E C 0.976 177.435 176.600 -0.235 0.000 1.043 446 E CA 0.930 56.983 56.400 -0.578 0.000 0.895 446 E CB 1.337 30.377 29.700 -1.100 0.000 1.011 446 E HN 0.148 nan 8.360 nan 0.000 0.432 447 T N -0.673 113.841 114.554 -0.066 0.000 3.023 447 T HA -0.011 4.332 4.350 -0.011 0.000 0.253 447 T C 1.275 175.947 174.700 -0.047 0.000 1.038 447 T CA 0.431 62.508 62.100 -0.039 0.000 0.962 447 T CB -0.076 68.810 68.868 0.029 0.000 1.018 447 T HN 0.439 nan 8.240 nan 0.000 0.521 448 T N -0.521 113.998 114.554 -0.058 0.000 3.069 448 T HA 0.442 4.785 4.350 -0.011 0.000 0.252 448 T C 0.542 175.211 174.700 -0.052 0.000 1.053 448 T CA -0.480 61.620 62.100 -0.001 0.000 0.964 448 T CB -0.376 68.538 68.868 0.077 0.000 1.005 448 T HN 0.392 nan 8.240 nan 0.000 0.532 449 I N 1.659 122.105 120.570 -0.206 0.000 2.440 449 I HA 0.327 4.490 4.170 -0.011 0.000 0.294 449 I C 1.360 177.361 176.117 -0.192 0.000 0.995 449 I CA -0.413 60.684 61.300 -0.339 0.000 1.306 449 I CB 1.993 39.764 38.000 -0.381 0.000 1.407 449 I HN 0.231 nan 8.210 nan 0.000 0.501 450 E N 4.797 124.888 120.200 -0.181 0.000 2.110 450 E HA 0.111 4.454 4.350 -0.011 0.000 0.193 450 E C 0.072 176.631 176.600 -0.068 0.000 0.950 450 E CA 0.411 56.750 56.400 -0.102 0.000 0.840 450 E CB 0.627 30.276 29.700 -0.086 0.000 0.809 450 E HN 0.608 nan 8.360 nan 0.000 0.465 451 N N -0.942 117.724 118.700 -0.057 0.000 2.610 451 N HA 0.327 5.060 4.740 -0.011 0.000 0.264 451 N C -1.416 174.144 175.510 0.084 0.000 1.348 451 N CA -0.376 52.668 53.050 -0.010 0.000 0.819 451 N CB 2.135 40.612 38.487 -0.017 0.000 1.521 451 N HN 0.087 nan 8.380 nan 0.000 0.497 452 F N -1.422 118.477 119.950 -0.085 0.000 2.741 452 F HA 0.603 5.124 4.527 -0.010 0.000 0.313 452 F C -1.410 174.426 175.800 0.061 0.000 1.153 452 F CA -0.891 57.061 58.000 -0.080 0.000 0.931 452 F CB 1.629 40.505 39.000 -0.207 0.000 1.335 452 F HN 0.450 nan 8.300 nan 0.000 0.460 453 H N -0.725 118.322 119.070 -0.038 0.000 3.064 453 H HA 0.518 5.068 4.556 -0.010 0.000 0.352 453 H C -2.045 173.268 175.328 -0.025 0.000 1.260 453 H CA -1.010 54.936 56.048 -0.169 0.000 1.160 453 H CB 1.053 30.712 29.762 -0.172 0.000 1.879 453 H HN 0.743 nan 8.280 nan 0.000 0.544 454 V N 3.096 122.985 119.914 -0.040 0.000 2.446 454 V HA -0.042 4.071 4.120 -0.011 0.000 0.276 454 V C 1.448 177.477 176.094 -0.109 0.000 1.030 454 V CA -0.020 62.206 62.300 -0.122 0.000 1.033 454 V CB 0.736 32.502 31.823 -0.094 0.000 0.993 454 V HN 0.664 nan 8.190 nan 0.000 0.477 455 V N 3.851 123.617 119.914 -0.247 0.000 2.649 455 V HA 0.081 4.194 4.120 -0.011 0.000 0.248 455 V C 0.767 176.706 176.094 -0.258 0.000 1.054 455 V CA 1.257 63.395 62.300 -0.269 0.000 1.073 455 V CB -0.299 31.252 31.823 -0.453 0.000 0.699 455 V HN 0.987 nan 8.190 nan 0.000 0.463 456 E N -1.457 118.621 120.200 -0.204 0.000 2.388 456 E HA 0.321 4.664 4.350 -0.011 0.000 0.280 456 E C -1.520 175.040 176.600 -0.066 0.000 1.019 456 E CA -0.491 55.851 56.400 -0.096 0.000 0.806 456 E CB 2.081 31.763 29.700 -0.031 0.000 1.246 456 E HN 0.108 nan 8.360 nan 0.000 0.443 457 T N 3.554 118.099 114.554 -0.015 0.000 2.770 457 T HA 0.350 4.693 4.350 -0.011 0.000 0.283 457 T C 0.783 175.487 174.700 0.007 0.000 0.988 457 T CA -0.409 61.692 62.100 0.001 0.000 0.957 457 T CB 0.894 69.778 68.868 0.026 0.000 0.930 457 T HN 0.424 nan 8.240 nan 0.000 0.443 458 L N 1.708 122.905 121.223 -0.044 0.000 2.316 458 L HA 0.569 4.903 4.340 -0.011 0.000 0.207 458 L C 1.192 178.032 176.870 -0.049 0.000 1.070 458 L CA 0.244 55.006 54.840 -0.130 0.000 0.820 458 L CB -0.040 41.712 42.059 -0.511 0.000 0.992 458 L HN 0.696 nan 8.230 nan 0.000 0.466 459 A N -1.376 121.444 122.820 -0.000 0.000 2.515 459 A HA 0.305 4.619 4.320 -0.011 0.000 0.299 459 A C -0.631 177.019 177.584 0.111 0.000 1.179 459 A CA -0.482 51.611 52.037 0.092 0.000 0.656 459 A CB 0.336 19.435 19.000 0.165 0.000 1.306 459 A HN -0.020 nan 8.150 nan 0.000 0.459 460 D N 0.662 121.127 120.400 0.109 0.000 2.348 460 D HA -0.080 4.553 4.640 -0.011 0.000 0.216 460 D C 0.554 176.900 176.300 0.077 0.000 0.970 460 D CA 1.453 55.526 54.000 0.122 0.000 0.889 460 D CB 0.095 40.946 40.800 0.086 0.000 0.912 460 D HN 0.567 nan 8.370 nan 0.000 0.524 461 N N 0.002 118.710 118.700 0.012 0.000 2.200 461 N HA 0.178 4.911 4.740 -0.011 0.000 0.224 461 N C -0.564 174.950 175.510 0.006 0.000 1.179 461 N CA -0.359 52.553 53.050 -0.230 0.000 0.877 461 N CB 0.816 39.179 38.487 -0.206 0.000 1.072 461 N HN -0.118 nan 8.380 nan 0.000 0.519 462 A N 0.957 123.912 122.820 0.224 0.000 2.429 462 A HA 0.689 5.002 4.320 -0.011 0.000 0.289 462 A C -0.724 176.939 177.584 0.132 0.000 1.043 462 A CA -0.856 51.302 52.037 0.202 0.000 0.722 462 A CB 0.868 19.894 19.000 0.042 0.000 1.243 462 A HN 0.351 nan 8.150 nan 0.000 0.415 463 I N -0.810 119.817 120.570 0.093 0.000 2.934 463 I HA 0.743 4.906 4.170 -0.011 0.000 0.306 463 I C -1.149 174.831 176.117 -0.228 0.000 1.110 463 I CA -1.294 59.958 61.300 -0.080 0.000 1.019 463 I CB 2.216 40.131 38.000 -0.142 0.000 1.227 463 I HN 0.443 nan 8.210 nan 0.000 0.434 464 I N 4.150 124.561 120.570 -0.266 0.000 2.378 464 I HA 0.477 4.640 4.170 -0.011 0.000 0.291 464 I C -0.540 175.322 176.117 -0.425 0.000 0.992 464 I CA -0.473 60.611 61.300 -0.359 0.000 1.154 464 I CB 1.810 39.654 38.000 -0.260 0.000 1.315 464 I HN 0.387 nan 8.210 nan 0.000 0.448 465 I N 6.135 126.326 120.570 -0.632 0.000 2.474 465 I HA 0.318 4.481 4.170 -0.011 0.000 0.294 465 I C -1.078 174.782 176.117 -0.428 0.000 1.005 465 I CA -0.928 60.018 61.300 -0.590 0.000 1.113 465 I CB 2.020 39.523 38.000 -0.828 0.000 1.289 465 I HN 0.441 nan 8.210 nan 0.000 0.436 466 Y N 6.292 126.329 120.300 -0.439 0.000 2.387 466 Y HA 0.534 5.076 4.550 -0.013 0.000 0.336 466 Y C -0.586 175.237 175.900 -0.128 0.000 1.067 466 Y CA -0.321 57.613 58.100 -0.278 0.000 1.114 466 Y CB 1.288 39.523 38.460 -0.375 0.000 1.208 466 Y HN 0.610 nan 8.280 nan 0.000 0.458 467 Q N 2.504 121.832 119.800 -0.785 0.000 2.482 467 Q HA 0.576 4.909 4.340 -0.011 0.000 0.286 467 Q C -1.849 173.727 176.000 -0.707 0.000 1.007 467 Q CA -1.063 54.410 55.803 -0.549 0.000 0.801 467 Q CB 2.099 30.683 28.738 -0.256 0.000 1.455 467 Q HN 0.667 nan 8.270 nan 0.000 0.398 468 T N -0.879 113.424 114.554 -0.418 0.000 2.807 468 T HA 0.481 4.824 4.350 -0.011 0.000 0.279 468 T C -0.469 174.061 174.700 -0.282 0.000 0.993 468 T CA -0.683 61.261 62.100 -0.259 0.000 0.970 468 T CB 1.113 69.923 68.868 -0.097 0.000 0.950 468 T HN 0.518 nan 8.240 nan 0.000 0.441 469 H N 1.613 120.589 119.070 -0.157 0.000 2.472 469 H HA 0.345 4.894 4.556 -0.011 0.000 0.335 469 H C 0.451 175.691 175.328 -0.146 0.000 1.136 469 H CA -0.676 55.280 56.048 -0.153 0.000 1.264 469 H CB 1.349 31.011 29.762 -0.167 0.000 1.486 469 H HN 0.574 nan 8.280 nan 0.000 0.517 470 K N 1.899 122.284 120.400 -0.025 0.000 2.397 470 K HA 0.059 4.373 4.320 -0.011 0.000 0.265 470 K C 0.324 176.868 176.600 -0.095 0.000 0.982 470 K CA -0.033 56.220 56.287 -0.056 0.000 0.931 470 K CB 0.746 33.218 32.500 -0.046 0.000 0.943 470 K HN 0.351 nan 8.250 nan 0.000 0.501 471 R N 1.708 122.130 120.500 -0.130 0.000 2.343 471 R HA -0.010 4.324 4.340 -0.011 0.000 0.326 471 R C 1.092 177.299 176.300 -0.154 0.000 1.055 471 R CA -0.138 55.831 56.100 -0.219 0.000 0.961 471 R CB 0.127 30.315 30.300 -0.186 0.000 0.978 471 R HN 0.516 nan 8.270 nan 0.000 0.443 472 V N -0.031 119.778 119.914 -0.176 0.000 3.471 472 V HA 0.178 4.291 4.120 -0.011 0.000 0.258 472 V C 0.188 176.406 176.094 0.206 0.000 1.192 472 V CA -0.173 62.143 62.300 0.027 0.000 1.116 472 V CB -0.650 31.224 31.823 0.086 0.000 0.792 472 V HN 0.730 nan 8.190 nan 0.000 0.459 473 W N -1.108 120.177 121.300 -0.026 0.000 2.902 473 W HA 0.810 5.465 4.660 -0.007 0.000 0.346 473 W C -3.071 173.443 176.519 -0.007 0.000 1.139 473 W CA -2.795 54.538 57.345 -0.020 0.000 1.139 473 W CB 0.442 29.882 29.460 -0.033 0.000 1.439 473 W HN -0.292 nan 8.180 nan 0.000 0.558 474 P HA 0.315 nan 4.420 nan 0.000 0.241 474 P C -0.442 176.889 177.300 0.051 0.000 1.760 474 P CA 0.601 63.727 63.100 0.044 0.000 1.081 474 P CB -0.076 31.677 31.700 0.088 0.000 1.975 475 A N 0.549 123.286 122.820 -0.139 0.000 2.529 475 A HA 0.669 4.982 4.320 -0.011 0.000 0.296 475 A C -0.393 177.066 177.584 -0.207 0.000 1.205 475 A CA -0.520 51.467 52.037 -0.084 0.000 0.671 475 A CB 0.482 19.526 19.000 0.073 0.000 1.301 475 A HN 0.078 nan 8.150 nan 0.000 0.450 476 S N 1.029 116.658 115.700 -0.118 0.000 2.563 476 S HA 0.187 4.650 4.470 -0.011 0.000 0.284 476 S C 0.222 174.688 174.600 -0.222 0.000 1.331 476 S CA -0.151 57.980 58.200 -0.115 0.000 1.047 476 S CB 0.100 63.280 63.200 -0.033 0.000 0.859 476 S HN 0.551 nan 8.310 nan 0.000 0.514 477 Q N 1.101 120.801 119.800 -0.166 0.000 2.386 477 Q HA 0.122 4.455 4.340 -0.011 0.000 0.282 477 Q C -0.203 175.717 176.000 -0.133 0.000 1.050 477 Q CA 0.312 56.012 55.803 -0.171 0.000 0.918 477 Q CB 0.350 29.033 28.738 -0.092 0.000 1.266 477 Q HN 0.314 nan 8.270 nan 0.000 0.423 478 R N 1.464 121.881 120.500 -0.139 0.000 2.474 478 R HA 0.240 4.573 4.340 -0.011 0.000 0.295 478 R C -0.963 175.341 176.300 0.006 0.000 0.980 478 R CA -0.420 55.646 56.100 -0.057 0.000 0.934 478 R CB 0.884 31.133 30.300 -0.084 0.000 1.101 478 R HN 0.610 nan 8.270 nan 0.000 0.469 479 D N 0.174 120.589 120.400 0.025 0.000 2.374 479 D HA 0.565 5.198 4.640 -0.011 0.000 0.239 479 D C -1.036 175.265 176.300 0.002 0.000 0.991 479 D CA -0.843 53.134 54.000 -0.037 0.000 0.960 479 D CB 1.523 42.304 40.800 -0.032 0.000 1.284 479 D HN 0.206 nan 8.370 nan 0.000 0.512 480 V N -0.062 119.796 119.914 -0.094 0.000 2.971 480 V HA 0.616 4.730 4.120 -0.011 0.000 0.309 480 V C -2.070 174.089 176.094 0.107 0.000 1.130 480 V CA -0.899 61.430 62.300 0.049 0.000 0.964 480 V CB 1.942 33.803 31.823 0.063 0.000 1.029 480 V HN 0.588 nan 8.190 nan 0.000 0.427 481 L N 7.972 129.329 121.223 0.224 0.000 2.388 481 L HA 0.730 5.063 4.340 -0.011 0.000 0.267 481 L C -1.186 175.802 176.870 0.197 0.000 0.995 481 L CA -0.181 54.791 54.840 0.220 0.000 0.864 481 L CB 1.151 43.356 42.059 0.243 0.000 1.216 481 L HN 0.743 nan 8.230 nan 0.000 0.430 482 Y N 2.675 122.927 120.300 -0.081 0.000 2.553 482 Y HA 0.640 5.183 4.550 -0.012 0.000 0.347 482 Y C -1.374 174.362 175.900 -0.274 0.000 1.019 482 Y CA -1.559 56.447 58.100 -0.157 0.000 1.032 482 Y CB 1.304 39.686 38.460 -0.131 0.000 1.284 482 Y HN 0.434 nan 8.280 nan 0.000 0.466 483 L N 3.192 124.161 121.223 -0.425 0.000 2.319 483 L HA 0.470 4.803 4.340 -0.011 0.000 0.280 483 L C -0.253 176.349 176.870 -0.448 0.000 1.099 483 L CA -0.174 54.314 54.840 -0.587 0.000 0.828 483 L CB 1.088 42.636 42.059 -0.850 0.000 1.150 483 L HN 0.846 nan 8.230 nan 0.000 0.442 484 S N 4.681 120.244 115.700 -0.229 0.000 2.669 484 S HA 0.457 4.921 4.470 -0.011 0.000 0.315 484 S C -0.998 173.793 174.600 0.318 0.000 1.106 484 S CA -0.531 57.707 58.200 0.064 0.000 1.107 484 S CB 1.277 64.477 63.200 0.001 0.000 0.990 484 S HN 0.493 nan 8.310 nan 0.000 0.471 485 V N 6.913 126.994 119.914 0.280 0.000 2.555 485 V HA 0.677 4.790 4.120 -0.011 0.000 0.302 485 V C -0.575 175.596 176.094 0.129 0.000 1.038 485 V CA -0.954 61.490 62.300 0.240 0.000 0.887 485 V CB 1.682 33.623 31.823 0.197 0.000 0.991 485 V HN 0.899 nan 8.190 nan 0.000 0.434 486 I N 7.305 127.751 120.570 -0.206 0.000 2.378 486 I HA 0.640 4.804 4.170 -0.011 0.000 0.291 486 I C -0.302 175.794 176.117 -0.036 0.000 0.992 486 I CA -0.433 60.762 61.300 -0.174 0.000 1.154 486 I CB 0.599 38.295 38.000 -0.505 0.000 1.315 486 I HN 0.667 nan 8.210 nan 0.000 0.448 487 R N 5.801 126.335 120.500 0.056 0.000 2.771 487 R HA 0.426 4.759 4.340 -0.011 0.000 0.274 487 R C -1.372 174.716 176.300 -0.353 0.000 0.987 487 R CA -1.111 54.939 56.100 -0.083 0.000 0.908 487 R CB 2.619 32.891 30.300 -0.048 0.000 1.213 487 R HN 0.495 nan 8.270 nan 0.000 0.468 488 K N 2.700 122.662 120.400 -0.730 0.000 2.206 488 K HA 0.349 4.663 4.320 -0.011 0.000 0.264 488 K C -0.593 175.662 176.600 -0.576 0.000 0.967 488 K CA -0.583 54.983 56.287 -1.201 0.000 0.844 488 K CB 0.827 32.376 32.500 -1.584 0.000 1.099 488 K HN 0.336 nan 8.250 nan 0.000 0.441 489 I N 6.826 127.126 120.570 -0.449 0.000 2.312 489 I HA 0.269 4.432 4.170 -0.011 0.000 0.290 489 I C -2.128 173.852 176.117 -0.228 0.000 1.008 489 I CA -3.202 57.952 61.300 -0.244 0.000 1.226 489 I CB 0.632 38.546 38.000 -0.145 0.000 1.371 489 I HN 0.536 nan 8.210 nan 0.000 0.468 490 P HA 0.099 nan 4.420 nan 0.000 0.268 490 P C -0.142 177.104 177.300 -0.090 0.000 1.204 490 P CA -0.213 62.809 63.100 -0.130 0.000 0.768 490 P CB 0.738 32.379 31.700 -0.098 0.000 0.842 491 A N 3.433 126.212 122.820 -0.068 0.000 2.466 491 A HA 0.108 4.421 4.320 -0.011 0.000 0.238 491 A C 1.526 179.086 177.584 -0.040 0.000 1.074 491 A CA -0.139 51.871 52.037 -0.044 0.000 0.774 491 A CB -0.404 18.578 19.000 -0.029 0.000 1.015 491 A HN 0.615 nan 8.150 nan 0.000 0.498 492 L N 0.666 121.869 121.223 -0.033 0.000 2.209 492 L HA 0.069 4.403 4.340 -0.011 0.000 0.207 492 L C 1.473 178.328 176.870 -0.025 0.000 1.094 492 L CA 1.427 56.249 54.840 -0.030 0.000 0.790 492 L CB -0.401 41.641 42.059 -0.028 0.000 0.932 492 L HN 0.944 nan 8.230 nan 0.000 0.447 493 T N -5.047 109.493 114.554 -0.023 0.000 2.901 493 T HA 0.247 4.590 4.350 -0.011 0.000 0.293 493 T C 0.425 175.111 174.700 -0.022 0.000 1.084 493 T CA -0.762 61.326 62.100 -0.021 0.000 1.008 493 T CB 1.768 70.625 68.868 -0.019 0.000 1.170 493 T HN 0.029 nan 8.240 nan 0.000 0.509 494 E N 0.216 120.402 120.200 -0.023 0.000 2.516 494 E HA -0.024 4.320 4.350 -0.011 0.000 0.199 494 E C 1.121 177.704 176.600 -0.027 0.000 1.069 494 E CA 0.433 56.816 56.400 -0.028 0.000 0.876 494 E CB -0.268 29.413 29.700 -0.031 0.000 0.843 494 E HN 0.624 nan 8.360 nan 0.000 0.530 495 N N 0.481 119.169 118.700 -0.021 0.000 2.463 495 N HA -0.033 4.700 4.740 -0.011 0.000 0.181 495 N C -0.201 175.302 175.510 -0.012 0.000 1.078 495 N CA 0.343 53.383 53.050 -0.017 0.000 0.902 495 N CB 0.466 38.944 38.487 -0.015 0.000 0.970 495 N HN 0.052 nan 8.380 nan 0.000 0.451 496 D N 0.345 120.738 120.400 -0.012 0.000 2.299 496 D HA 0.263 4.896 4.640 -0.011 0.000 0.243 496 D C -2.376 173.926 176.300 0.003 0.000 0.982 496 D CA -1.459 52.538 54.000 -0.005 0.000 0.924 496 D CB 1.264 42.058 40.800 -0.010 0.000 1.238 496 D HN -0.053 nan 8.370 nan 0.000 0.484 497 P HA 0.148 nan 4.420 nan 0.000 0.275 497 P C -0.350 176.970 177.300 0.032 0.000 1.227 497 P CA -0.203 62.924 63.100 0.045 0.000 0.781 497 P CB 1.132 32.872 31.700 0.067 0.000 0.906 498 E N 0.558 120.787 120.200 0.048 0.000 2.390 498 E HA 0.206 4.549 4.350 -0.011 0.000 0.261 498 E C -0.175 176.430 176.600 0.009 0.000 1.076 498 E CA 0.079 56.476 56.400 -0.006 0.000 0.905 498 E CB 0.352 30.042 29.700 -0.017 0.000 0.984 498 E HN 0.377 nan 8.360 nan 0.000 0.427 499 T N 1.978 116.470 114.554 -0.102 0.000 2.779 499 T HA 0.269 4.612 4.350 -0.011 0.000 0.280 499 T C -1.024 173.564 174.700 -0.187 0.000 0.987 499 T CA -0.620 61.451 62.100 -0.047 0.000 0.966 499 T CB 0.310 69.156 68.868 -0.036 0.000 0.933 499 T HN 0.299 nan 8.240 nan 0.000 0.442 500 W N 3.067 124.375 121.300 0.013 0.000 2.469 500 W HA 0.746 5.399 4.660 -0.011 0.000 0.320 500 W C -0.084 176.455 176.519 0.034 0.000 1.086 500 W CA -0.790 56.556 57.345 0.002 0.000 1.211 500 W CB 0.918 30.381 29.460 0.004 0.000 1.298 500 W HN 0.493 nan 8.180 nan 0.000 0.525 501 I N 2.918 123.639 120.570 0.253 0.000 2.656 501 I HA 0.531 4.694 4.170 -0.011 0.000 0.292 501 I C -1.522 174.737 176.117 0.236 0.000 1.144 501 I CA -0.985 60.428 61.300 0.188 0.000 1.038 501 I CB 1.509 39.569 38.000 0.099 0.000 1.244 501 I HN 0.049 nan 8.210 nan 0.000 0.420 502 V N 6.952 127.031 119.914 0.274 0.000 2.370 502 V HA 0.322 4.435 4.120 -0.011 0.000 0.283 502 V C -0.272 175.999 176.094 0.296 0.000 1.023 502 V CA -0.535 61.988 62.300 0.371 0.000 0.857 502 V CB 1.242 33.467 31.823 0.669 0.000 0.985 502 V HN 0.824 nan 8.190 nan 0.000 0.443 503 C N 5.728 125.199 119.300 0.284 0.000 2.295 503 C HA 0.532 4.986 4.460 -0.011 0.000 0.331 503 C C 0.215 175.366 174.990 0.268 0.000 1.280 503 C CA -0.547 58.645 59.018 0.290 0.000 1.746 503 C CB -0.433 27.565 27.740 0.430 0.000 2.328 503 C HN 0.987 nan 8.230 nan 0.000 0.521 504 N N 4.806 123.658 118.700 0.254 0.000 2.479 504 N HA 0.709 5.443 4.740 -0.011 0.000 0.261 504 N C -1.255 174.368 175.510 0.188 0.000 0.979 504 N CA -0.388 52.765 53.050 0.173 0.000 0.930 504 N CB 1.076 39.629 38.487 0.109 0.000 1.172 504 N HN 0.651 nan 8.380 nan 0.000 0.499 505 F N -0.954 119.119 119.950 0.204 0.000 2.601 505 F HA 0.589 5.110 4.527 -0.011 0.000 0.309 505 F C -0.186 175.703 175.800 0.148 0.000 1.089 505 F CA -1.203 56.884 58.000 0.145 0.000 0.940 505 F CB 0.710 39.791 39.000 0.135 0.000 1.273 505 F HN 0.077 nan 8.300 nan 0.000 0.450 506 S N 1.358 117.268 115.700 0.350 0.000 2.572 506 S HA 0.597 5.060 4.470 -0.011 0.000 0.279 506 S C -0.082 174.677 174.600 0.265 0.000 1.341 506 S CA -0.128 58.222 58.200 0.251 0.000 1.043 506 S CB 1.089 64.408 63.200 0.197 0.000 0.887 506 S HN 1.022 nan 8.310 nan 0.000 0.516 507 V N -0.420 119.592 119.914 0.163 0.000 3.182 507 V HA 0.669 4.782 4.120 -0.011 0.000 0.308 507 V C -1.368 174.833 176.094 0.178 0.000 1.240 507 V CA -1.200 61.198 62.300 0.164 0.000 1.063 507 V CB 2.005 33.807 31.823 -0.035 0.000 1.076 507 V HN 0.678 nan 8.190 nan 0.000 0.446 508 D N 0.919 121.456 120.400 0.227 0.000 2.217 508 D HA 0.534 5.168 4.640 -0.011 0.000 0.248 508 D C -1.099 175.351 176.300 0.250 0.000 1.008 508 D CA 0.008 54.130 54.000 0.203 0.000 0.914 508 D CB 1.625 42.522 40.800 0.163 0.000 1.182 508 D HN 0.821 nan 8.370 nan 0.000 0.451 509 H N 0.877 120.009 119.070 0.102 0.000 2.954 509 H HA 0.067 4.616 4.556 -0.011 0.000 0.361 509 H C -0.138 175.222 175.328 0.054 0.000 1.122 509 H CA -0.433 55.668 56.048 0.087 0.000 1.217 509 H CB 1.893 31.688 29.762 0.055 0.000 1.776 509 H HN 0.199 nan 8.280 nan 0.000 0.533 510 D N 1.992 122.332 120.400 -0.099 0.000 2.133 510 D HA -0.129 4.505 4.640 -0.011 0.000 0.195 510 D C 1.114 177.500 176.300 0.143 0.000 0.997 510 D CA 1.384 55.388 54.000 0.007 0.000 0.840 510 D CB 0.078 40.837 40.800 -0.068 0.000 0.947 510 D HN 0.256 nan 8.370 nan 0.000 0.452 511 S N -0.633 115.311 115.700 0.407 0.000 2.710 511 S HA 0.438 4.902 4.470 -0.011 0.000 0.224 511 S C 0.542 175.193 174.600 0.086 0.000 0.948 511 S CA 0.065 58.402 58.200 0.229 0.000 0.949 511 S CB 0.333 63.663 63.200 0.217 0.000 0.778 511 S HN 0.353 nan 8.310 nan 0.000 0.498 512 A N 2.632 125.498 122.820 0.077 0.000 3.124 512 A HA 0.516 4.829 4.320 -0.011 0.000 0.295 512 A C -2.942 174.628 177.584 -0.023 0.000 1.199 512 A CA -0.997 50.995 52.037 -0.075 0.000 0.845 512 A CB 0.654 19.566 19.000 -0.146 0.000 1.381 512 A HN 0.186 nan 8.150 nan 0.000 0.537 513 P HA 0.560 nan 4.420 nan 0.000 0.284 513 P C 0.006 177.312 177.300 0.010 0.000 1.292 513 P CA -0.696 62.413 63.100 0.015 0.000 0.800 513 P CB 0.622 32.332 31.700 0.016 0.000 1.188 514 L N 0.771 122.021 121.223 0.046 0.000 2.615 514 L HA -0.011 4.322 4.340 -0.011 0.000 0.284 514 L C 1.235 178.135 176.870 0.049 0.000 1.237 514 L CA 0.460 55.339 54.840 0.065 0.000 0.905 514 L CB -0.694 41.404 42.059 0.064 0.000 1.149 514 L HN 0.411 nan 8.230 nan 0.000 0.499 515 N N 3.639 122.387 118.700 0.080 0.000 2.437 515 N HA 0.044 4.778 4.740 -0.011 0.000 0.243 515 N C 0.776 176.322 175.510 0.059 0.000 1.041 515 N CA -0.033 53.060 53.050 0.071 0.000 0.940 515 N CB 0.585 39.155 38.487 0.140 0.000 1.133 515 N HN 0.665 nan 8.380 nan 0.000 0.506 516 N N 2.537 121.260 118.700 0.038 0.000 2.165 516 N HA -0.282 4.451 4.740 -0.011 0.000 0.200 516 N C 1.078 176.608 175.510 0.035 0.000 0.991 516 N CA 1.784 54.853 53.050 0.032 0.000 0.904 516 N CB 0.104 38.604 38.487 0.021 0.000 1.068 516 N HN 0.576 nan 8.380 nan 0.000 0.530 517 R N -0.351 120.169 120.500 0.034 0.000 2.119 517 R HA 0.087 4.420 4.340 -0.011 0.000 0.222 517 R C 0.591 176.908 176.300 0.029 0.000 1.088 517 R CA 0.374 56.490 56.100 0.027 0.000 0.984 517 R CB 0.099 30.410 30.300 0.020 0.000 0.884 517 R HN 0.245 nan 8.270 nan 0.000 0.447 518 C N 0.929 120.257 119.300 0.047 0.000 2.366 518 C HA 0.447 4.900 4.460 -0.011 0.000 0.345 518 C C 0.515 175.540 174.990 0.058 0.000 1.209 518 C CA -0.982 58.063 59.018 0.046 0.000 2.050 518 C CB 1.738 29.523 27.740 0.075 0.000 2.359 518 C HN 0.029 nan 8.230 nan 0.000 0.527 519 V N 2.739 122.680 119.914 0.045 0.000 2.567 519 V HA 0.384 4.497 4.120 -0.011 0.000 0.289 519 V C 0.250 176.392 176.094 0.079 0.000 1.049 519 V CA -0.380 61.961 62.300 0.068 0.000 0.969 519 V CB 1.190 33.059 31.823 0.078 0.000 0.995 519 V HN 0.767 nan 8.190 nan 0.000 0.471 520 R N 3.864 124.421 120.500 0.095 0.000 2.205 520 R HA 0.578 4.911 4.340 -0.011 0.000 0.342 520 R C -0.047 176.311 176.300 0.096 0.000 1.058 520 R CA 0.064 56.227 56.100 0.105 0.000 0.904 520 R CB 0.252 30.623 30.300 0.118 0.000 1.089 520 R HN 0.881 nan 8.270 nan 0.000 0.471 521 A N 4.342 127.212 122.820 0.083 0.000 2.351 521 A HA 0.456 4.769 4.320 -0.011 0.000 0.257 521 A C -0.526 177.104 177.584 0.077 0.000 1.087 521 A CA -0.389 51.692 52.037 0.073 0.000 0.798 521 A CB 0.475 19.499 19.000 0.039 0.000 1.033 521 A HN 0.601 nan 8.150 nan 0.000 0.488 522 K N 1.394 121.839 120.400 0.075 0.000 2.292 522 K HA 0.573 4.887 4.320 -0.011 0.000 0.257 522 K C -0.770 175.872 176.600 0.072 0.000 0.940 522 K CA -0.164 56.175 56.287 0.086 0.000 0.811 522 K CB 1.704 34.258 32.500 0.090 0.000 1.120 522 K HN 0.739 nan 8.250 nan 0.000 0.428 523 I N -0.790 119.828 120.570 0.080 0.000 2.846 523 I HA 0.558 4.721 4.170 -0.011 0.000 0.307 523 I C -0.594 175.603 176.117 0.133 0.000 1.053 523 I CA -0.914 60.427 61.300 0.067 0.000 1.050 523 I CB 2.234 40.225 38.000 -0.015 0.000 1.239 523 I HN 0.269 nan 8.210 nan 0.000 0.439 524 N N 3.505 122.282 118.700 0.128 0.000 2.581 524 N HA 0.521 5.254 4.740 -0.011 0.000 0.279 524 N C -1.891 173.715 175.510 0.161 0.000 1.124 524 N CA -0.257 52.915 53.050 0.203 0.000 0.833 524 N CB 1.762 40.346 38.487 0.162 0.000 1.338 524 N HN 0.585 nan 8.380 nan 0.000 0.533 525 V N 1.123 121.117 119.914 0.134 0.000 2.769 525 V HA 0.992 5.105 4.120 -0.011 0.000 0.312 525 V C -0.329 175.698 176.094 -0.112 0.000 1.061 525 V CA -0.852 61.426 62.300 -0.036 0.000 0.931 525 V CB 1.581 33.395 31.823 -0.015 0.000 1.010 525 V HN 0.761 nan 8.190 nan 0.000 0.433 526 A N 4.238 126.847 122.820 -0.353 0.000 2.520 526 A HA 0.896 5.210 4.320 -0.011 0.000 0.298 526 A C -1.077 176.338 177.584 -0.283 0.000 1.051 526 A CA -0.600 51.220 52.037 -0.362 0.000 0.690 526 A CB 1.809 20.299 19.000 -0.850 0.000 1.281 526 A HN 1.039 nan 8.150 nan 0.000 0.402 527 M N 3.304 122.827 119.600 -0.127 0.000 2.072 527 M HA 0.720 5.193 4.480 -0.011 0.000 0.331 527 M C -1.915 174.390 176.300 0.008 0.000 1.004 527 M CA -0.058 55.190 55.300 -0.086 0.000 0.952 527 M CB 0.217 32.588 32.600 -0.381 0.000 1.511 527 M HN 0.469 nan 8.290 nan 0.000 0.422 528 I N 5.021 125.610 120.570 0.031 0.000 2.406 528 I HA 0.583 4.746 4.170 -0.011 0.000 0.290 528 I C -1.048 175.126 176.117 0.094 0.000 0.999 528 I CA -0.585 60.754 61.300 0.066 0.000 1.124 528 I CB 1.510 39.534 38.000 0.039 0.000 1.289 528 I HN 0.711 nan 8.210 nan 0.000 0.441 529 C N 4.274 123.658 119.300 0.139 0.000 2.797 529 C HA 0.653 5.106 4.460 -0.011 0.000 0.306 529 C C -0.545 174.546 174.990 0.168 0.000 1.207 529 C CA -0.808 58.296 59.018 0.142 0.000 1.507 529 C CB 1.807 29.641 27.740 0.156 0.000 2.028 529 C HN 0.697 nan 8.230 nan 0.000 0.475 530 Q N 0.370 120.250 119.800 0.134 0.000 2.305 530 Q HA 0.469 4.802 4.340 -0.011 0.000 0.271 530 Q C -1.161 174.918 176.000 0.131 0.000 1.046 530 Q CA -0.225 55.662 55.803 0.139 0.000 0.798 530 Q CB 2.426 31.219 28.738 0.091 0.000 1.286 530 Q HN 0.738 nan 8.270 nan 0.000 0.435 531 T N 2.999 117.658 114.554 0.174 0.000 2.749 531 T HA 0.371 4.714 4.350 -0.011 0.000 0.295 531 T C -0.096 174.695 174.700 0.151 0.000 0.936 531 T CA -0.356 61.850 62.100 0.176 0.000 1.060 531 T CB 0.159 69.205 68.868 0.296 0.000 0.904 531 T HN 0.274 nan 8.240 nan 0.000 0.500 532 L N 4.082 125.370 121.223 0.108 0.000 2.292 532 L HA 0.565 4.898 4.340 -0.011 0.000 0.284 532 L C -0.156 176.777 176.870 0.104 0.000 1.065 532 L CA -0.876 54.014 54.840 0.085 0.000 0.806 532 L CB 1.158 43.249 42.059 0.053 0.000 1.175 532 L HN 0.346 nan 8.230 nan 0.000 0.431 533 V N 1.771 121.742 119.914 0.095 0.000 2.769 533 V HA 0.488 4.602 4.120 -0.011 0.000 0.312 533 V C 0.027 176.155 176.094 0.058 0.000 1.058 533 V CA -0.581 61.784 62.300 0.108 0.000 0.952 533 V CB 1.842 33.722 31.823 0.095 0.000 1.019 533 V HN 0.771 nan 8.190 nan 0.000 0.445 534 S N 3.702 119.436 115.700 0.056 0.000 2.356 534 S HA 0.493 4.956 4.470 -0.011 0.000 0.171 534 S C -2.771 171.848 174.600 0.031 0.000 1.399 534 S CA -0.971 57.249 58.200 0.033 0.000 1.225 534 S CB 0.838 64.054 63.200 0.026 0.000 1.271 534 S HN 0.602 nan 8.310 nan 0.000 0.427 535 P HA 0.317 nan 4.420 nan 0.000 0.271 535 P C -2.475 174.835 177.300 0.016 0.000 1.218 535 P CA -1.012 62.103 63.100 0.024 0.000 0.780 535 P CB -0.220 31.488 31.700 0.013 0.000 0.901 536 P HA 0.125 nan 4.420 nan 0.000 0.274 536 P C 0.530 177.834 177.300 0.007 0.000 1.237 536 P CA -0.144 62.962 63.100 0.010 0.000 0.793 536 P CB 1.025 32.731 31.700 0.010 0.000 0.977 537 E N 0.270 120.473 120.200 0.005 0.000 2.347 537 E HA -0.019 4.324 4.350 -0.011 0.000 0.196 537 E C 1.140 177.742 176.600 0.003 0.000 1.008 537 E CA 0.618 57.020 56.400 0.003 0.000 0.852 537 E CB -0.014 29.688 29.700 0.002 0.000 0.783 537 E HN 0.682 nan 8.360 nan 0.000 0.505 538 G N -0.020 108.782 108.800 0.003 0.000 3.310 538 G HA2 0.015 3.969 3.960 -0.011 0.000 0.176 538 G HA3 0.015 3.969 3.960 -0.011 0.000 0.176 538 G C 0.416 175.318 174.900 0.004 0.000 1.307 538 G CA -0.212 44.889 45.100 0.003 0.000 0.935 538 G HN 0.090 nan 8.290 nan 0.000 0.628 539 N N 0.124 118.826 118.700 0.003 0.000 2.412 539 N HA 0.123 4.856 4.740 -0.011 0.000 0.184 539 N C 0.149 175.662 175.510 0.005 0.000 1.101 539 N CA -0.035 53.017 53.050 0.004 0.000 0.881 539 N CB 0.276 38.765 38.487 0.003 0.000 0.969 539 N HN 0.337 nan 8.380 nan 0.000 0.459 540 Q N 0.984 120.788 119.800 0.006 0.000 2.364 540 Q HA 0.125 4.458 4.340 -0.011 0.000 0.267 540 Q C -0.405 175.602 176.000 0.011 0.000 0.999 540 Q CA 0.341 56.149 55.803 0.007 0.000 0.886 540 Q CB 0.731 29.473 28.738 0.006 0.000 1.243 540 Q HN 0.162 nan 8.270 nan 0.000 0.415 541 E N 1.209 121.417 120.200 0.013 0.000 2.354 541 E HA 0.162 4.505 4.350 -0.011 0.000 0.269 541 E C -0.513 176.103 176.600 0.026 0.000 1.036 541 E CA -0.343 56.069 56.400 0.020 0.000 0.876 541 E CB 0.671 30.383 29.700 0.020 0.000 1.009 541 E HN 0.424 nan 8.360 nan 0.000 0.416 542 I N 2.932 123.526 120.570 0.041 0.000 2.906 542 I HA -0.161 4.002 4.170 -0.011 0.000 0.302 542 I C 0.677 176.821 176.117 0.046 0.000 1.220 542 I CA 0.772 62.106 61.300 0.057 0.000 1.441 542 I CB -0.088 37.973 38.000 0.102 0.000 1.336 542 I HN 0.447 nan 8.210 nan 0.000 0.565 543 S N 5.893 121.611 115.700 0.030 0.000 2.745 543 S HA 0.497 4.960 4.470 -0.011 0.000 0.306 543 S C 0.748 175.342 174.600 -0.009 0.000 1.137 543 S CA -0.994 57.209 58.200 0.005 0.000 0.900 543 S CB 1.720 64.917 63.200 -0.005 0.000 1.176 543 S HN 0.589 nan 8.310 nan 0.000 0.520 544 R N 0.325 120.803 120.500 -0.037 0.000 2.241 544 R HA -0.031 4.303 4.340 -0.011 0.000 0.224 544 R C 0.666 176.939 176.300 -0.045 0.000 1.101 544 R CA 1.357 57.421 56.100 -0.060 0.000 0.995 544 R CB -0.464 29.785 30.300 -0.086 0.000 0.870 544 R HN 0.652 nan 8.270 nan 0.000 0.463 545 D N 0.360 120.743 120.400 -0.029 0.000 2.310 545 D HA -0.110 4.524 4.640 -0.011 0.000 0.212 545 D C 0.599 176.895 176.300 -0.007 0.000 0.965 545 D CA 1.088 55.075 54.000 -0.021 0.000 0.879 545 D CB -0.135 40.655 40.800 -0.016 0.000 0.921 545 D HN 0.414 nan 8.370 nan 0.000 0.510 546 N N 0.080 118.784 118.700 0.006 0.000 2.230 546 N HA 0.149 4.883 4.740 -0.011 0.000 0.202 546 N C 0.347 175.883 175.510 0.044 0.000 1.119 546 N CA -0.078 52.989 53.050 0.027 0.000 0.851 546 N CB 0.669 39.181 38.487 0.043 0.000 0.990 546 N HN 0.294 nan 8.380 nan 0.000 0.497 547 I N -2.421 118.164 120.570 0.026 0.000 2.689 547 I HA 0.651 4.814 4.170 -0.011 0.000 0.299 547 I C -1.428 174.690 176.117 0.002 0.000 1.059 547 I CA -1.374 59.950 61.300 0.039 0.000 1.055 547 I CB 1.955 39.970 38.000 0.024 0.000 1.243 547 I HN -0.263 nan 8.210 nan 0.000 0.425 548 L N 5.604 126.837 121.223 0.017 0.000 2.464 548 L HA 0.545 4.878 4.340 -0.011 0.000 0.266 548 L C -1.288 175.584 176.870 0.003 0.000 0.965 548 L CA -0.196 54.640 54.840 -0.007 0.000 0.833 548 L CB 1.692 43.753 42.059 0.002 0.000 1.296 548 L HN 0.976 nan 8.230 nan 0.000 0.405 549 C N 5.423 124.704 119.300 -0.030 0.000 2.285 549 C HA 0.627 5.080 4.460 -0.011 0.000 0.335 549 C C -0.214 174.770 174.990 -0.010 0.000 1.267 549 C CA -0.747 58.263 59.018 -0.012 0.000 1.762 549 C CB -0.241 27.474 27.740 -0.042 0.000 2.365 549 C HN 0.702 nan 8.230 nan 0.000 0.527 550 K N 6.310 126.726 120.400 0.028 0.000 2.234 550 K HA 0.592 4.905 4.320 -0.011 0.000 0.282 550 K C -0.508 176.122 176.600 0.051 0.000 1.039 550 K CA 0.000 56.311 56.287 0.039 0.000 0.928 550 K CB 0.948 33.475 32.500 0.045 0.000 1.039 550 K HN 0.694 nan 8.250 nan 0.000 0.470 551 I N 1.532 122.139 120.570 0.061 0.000 2.533 551 I HA 0.226 4.389 4.170 -0.011 0.000 0.290 551 I C -0.345 175.827 176.117 0.092 0.000 1.056 551 I CA -0.650 60.695 61.300 0.076 0.000 1.057 551 I CB 2.435 40.479 38.000 0.073 0.000 1.240 551 I HN 0.304 nan 8.210 nan 0.000 0.423 552 T N 4.951 119.554 114.554 0.081 0.000 2.786 552 T HA 0.378 4.721 4.350 -0.011 0.000 0.283 552 T C -1.255 173.510 174.700 0.107 0.000 0.992 552 T CA -0.426 61.720 62.100 0.077 0.000 0.954 552 T CB 0.883 69.768 68.868 0.029 0.000 0.934 552 T HN 0.379 nan 8.240 nan 0.000 0.440 553 Y N 4.402 124.701 120.300 -0.003 0.000 2.331 553 Y HA 0.600 5.143 4.550 -0.012 0.000 0.334 553 Y C -0.715 175.197 175.900 0.020 0.000 0.960 553 Y CA -0.975 57.119 58.100 -0.009 0.000 1.130 553 Y CB 0.959 39.433 38.460 0.023 0.000 1.164 553 Y HN 0.492 nan 8.280 nan 0.000 0.458 554 V N 2.818 122.476 119.914 -0.426 0.000 2.555 554 V HA 0.998 5.111 4.120 -0.011 0.000 0.302 554 V C -0.606 175.218 176.094 -0.450 0.000 1.038 554 V CA -0.742 61.393 62.300 -0.275 0.000 0.887 554 V CB 1.093 32.892 31.823 -0.039 0.000 0.991 554 V HN 1.031 nan 8.190 nan 0.000 0.434 555 A N 3.494 126.170 122.820 -0.239 0.000 2.375 555 A HA 0.823 5.136 4.320 -0.011 0.000 0.295 555 A C -0.762 176.812 177.584 -0.018 0.000 1.066 555 A CA -0.682 51.269 52.037 -0.145 0.000 0.722 555 A CB 0.881 19.850 19.000 -0.053 0.000 1.206 555 A HN 0.938 nan 8.150 nan 0.000 0.435 556 N N 1.043 119.760 118.700 0.028 0.000 2.564 556 N HA 0.512 5.245 4.740 -0.011 0.000 0.248 556 N C -1.108 174.429 175.510 0.045 0.000 0.986 556 N CA -0.322 52.750 53.050 0.036 0.000 0.921 556 N CB 2.094 40.605 38.487 0.041 0.000 1.136 556 N HN 0.306 nan 8.380 nan 0.000 0.509 557 V N 1.886 121.828 119.914 0.046 0.000 2.495 557 V HA 0.407 4.521 4.120 -0.011 0.000 0.298 557 V C -0.362 175.754 176.094 0.037 0.000 1.031 557 V CA -0.902 61.430 62.300 0.053 0.000 0.871 557 V CB 1.761 33.633 31.823 0.082 0.000 0.988 557 V HN 0.624 nan 8.190 nan 0.000 0.432 558 N N 6.726 125.452 118.700 0.043 0.000 2.485 558 N HA 0.345 5.079 4.740 -0.011 0.000 0.243 558 N C -1.567 173.982 175.510 0.064 0.000 0.987 558 N CA -2.134 50.942 53.050 0.043 0.000 0.940 558 N CB 2.158 40.672 38.487 0.046 0.000 1.122 558 N HN 0.286 nan 8.380 nan 0.000 0.509 559 P HA 0.005 nan 4.420 nan 0.000 0.226 559 P C 0.646 178.041 177.300 0.158 0.000 1.146 559 P CA 1.210 64.396 63.100 0.144 0.000 0.773 559 P CB 0.151 31.920 31.700 0.114 0.000 0.772 560 G N -1.631 107.238 108.800 0.116 0.000 2.176 560 G HA2 -0.054 3.900 3.960 -0.011 0.000 0.253 560 G HA3 -0.054 3.900 3.960 -0.011 0.000 0.253 560 G C 0.380 175.359 174.900 0.132 0.000 0.979 560 G CA -0.172 44.997 45.100 0.115 0.000 0.641 560 G HN 0.834 nan 8.290 nan 0.000 0.530 561 G N -2.193 106.701 108.800 0.156 0.000 2.430 561 G HA2 0.476 4.429 3.960 -0.011 0.000 0.300 561 G HA3 0.476 4.429 3.960 -0.011 0.000 0.300 561 G C -1.219 173.815 174.900 0.225 0.000 1.330 561 G CA -0.046 45.170 45.100 0.193 0.000 0.813 561 G HN 0.913 nan 8.290 nan 0.000 0.487 562 W N 0.658 122.000 121.300 0.070 0.000 2.303 562 W HA 0.703 5.355 4.660 -0.012 0.000 0.334 562 W C 0.190 176.730 176.519 0.034 0.000 1.197 562 W CA 0.794 58.157 57.345 0.030 0.000 1.262 562 W CB 1.565 31.037 29.460 0.020 0.000 1.153 562 W HN 0.982 nan 8.180 nan 0.000 0.596 563 A N 5.526 127.908 122.820 -0.729 0.000 2.612 563 A HA 0.561 4.874 4.320 -0.011 0.000 0.293 563 A C -2.817 173.841 177.584 -1.542 0.000 1.075 563 A CA -1.434 50.138 52.037 -0.774 0.000 0.680 563 A CB 1.160 19.709 19.000 -0.752 0.000 1.279 563 A HN 0.391 nan 8.150 nan 0.000 0.411 564 P HA 0.257 nan 4.420 nan 0.000 0.267 564 P C 0.915 177.855 177.300 -0.601 0.000 1.209 564 P CA 0.709 63.322 63.100 -0.812 0.000 0.763 564 P CB 1.151 32.686 31.700 -0.274 0.000 0.816 565 A N 4.282 126.799 122.820 -0.505 0.000 1.948 565 A HA -0.232 4.082 4.320 -0.011 0.000 0.220 565 A C 2.264 179.692 177.584 -0.260 0.000 1.177 565 A CA 2.413 54.234 52.037 -0.361 0.000 0.636 565 A CB -1.588 17.273 19.000 -0.232 0.000 0.815 565 A HN 0.636 nan 8.150 nan 0.000 0.449 566 S N -0.688 114.896 115.700 -0.194 0.000 2.383 566 S HA -0.123 4.341 4.470 -0.011 0.000 0.229 566 S C 1.720 176.232 174.600 -0.146 0.000 1.030 566 S CA 1.512 59.633 58.200 -0.131 0.000 1.002 566 S CB -0.785 62.365 63.200 -0.083 0.000 0.829 566 S HN 0.259 nan 8.310 nan 0.000 0.467 567 V N 1.687 121.477 119.914 -0.207 0.000 2.346 567 V HA 0.043 4.157 4.120 -0.011 0.000 0.244 567 V C 2.519 178.450 176.094 -0.273 0.000 1.037 567 V CA 1.370 63.548 62.300 -0.202 0.000 1.029 567 V CB -0.653 31.041 31.823 -0.215 0.000 0.663 567 V HN 0.443 nan 8.190 nan 0.000 0.454 568 L N -0.420 120.540 121.223 -0.438 0.000 2.046 568 L HA -0.174 4.159 4.340 -0.011 0.000 0.208 568 L C 2.743 179.475 176.870 -0.230 0.000 1.077 568 L CA 1.666 56.220 54.840 -0.477 0.000 0.747 568 L CB -0.573 41.129 42.059 -0.596 0.000 0.896 568 L HN 0.252 nan 8.230 nan 0.000 0.432 569 R N -0.218 120.173 120.500 -0.182 0.000 2.115 569 R HA -0.079 4.254 4.340 -0.011 0.000 0.230 569 R C 2.299 178.575 176.300 -0.040 0.000 1.111 569 R CA 1.149 57.194 56.100 -0.091 0.000 0.976 569 R CB -0.354 29.892 30.300 -0.090 0.000 0.870 569 R HN 0.337 nan 8.270 nan 0.000 0.445 570 A N 0.563 123.352 122.820 -0.053 0.000 2.016 570 A HA -0.010 4.303 4.320 -0.011 0.000 0.217 570 A C 2.241 179.833 177.584 0.014 0.000 1.162 570 A CA 0.648 52.676 52.037 -0.015 0.000 0.662 570 A CB -0.052 18.936 19.000 -0.021 0.000 0.812 570 A HN 0.072 nan 8.150 nan 0.000 0.450 571 V N -0.177 119.740 119.914 0.005 0.000 2.379 571 V HA -0.183 3.931 4.120 -0.011 0.000 0.245 571 V C 3.036 179.180 176.094 0.082 0.000 1.044 571 V CA 1.727 64.056 62.300 0.048 0.000 1.036 571 V CB -1.054 30.815 31.823 0.076 0.000 0.664 571 V HN 0.577 nan 8.190 nan 0.000 0.453 572 A N -0.382 122.508 122.820 0.118 0.000 1.883 572 A HA -0.244 4.069 4.320 -0.011 0.000 0.217 572 A C 2.307 180.081 177.584 0.317 0.000 1.186 572 A CA 1.920 54.145 52.037 0.314 0.000 0.624 572 A CB -0.484 18.695 19.000 0.297 0.000 0.822 572 A HN 0.461 nan 8.150 nan 0.000 0.444 573 K N -1.007 119.491 120.400 0.163 0.000 2.152 573 K HA -0.158 4.155 4.320 -0.011 0.000 0.206 573 K C 2.357 179.024 176.600 0.111 0.000 1.048 573 K CA 1.399 57.757 56.287 0.120 0.000 0.933 573 K CB -0.143 32.392 32.500 0.058 0.000 0.721 573 K HN 0.483 nan 8.250 nan 0.000 0.447 574 R N 0.749 121.306 120.500 0.095 0.000 2.066 574 R HA -0.070 4.263 4.340 -0.011 0.000 0.224 574 R C 1.670 178.021 176.300 0.085 0.000 1.122 574 R CA 1.029 57.174 56.100 0.074 0.000 0.974 574 R CB 0.232 30.565 30.300 0.055 0.000 0.871 574 R HN 0.051 nan 8.270 nan 0.000 0.435 575 E N -0.359 119.884 120.200 0.072 0.000 2.170 575 E HA -0.101 4.243 4.350 -0.011 0.000 0.191 575 E C 1.836 178.462 176.600 0.043 0.000 0.981 575 E CA 0.800 57.209 56.400 0.014 0.000 0.830 575 E CB -0.164 29.477 29.700 -0.098 0.000 0.775 575 E HN 0.371 nan 8.360 nan 0.000 0.470 576 Y N 0.774 121.177 120.300 0.172 0.000 2.133 576 Y HA -0.100 4.444 4.550 -0.010 0.000 0.287 576 Y C -0.491 175.508 175.900 0.164 0.000 1.134 576 Y CA 1.496 59.744 58.100 0.246 0.000 1.133 576 Y CB -1.628 36.967 38.460 0.226 0.000 0.987 576 Y HN 0.147 nan 8.280 nan 0.000 0.502 577 P HA -0.186 nan 4.420 nan 0.000 0.218 577 P C 1.284 178.617 177.300 0.055 0.000 1.149 577 P CA 1.860 65.006 63.100 0.076 0.000 0.817 577 P CB -0.055 31.674 31.700 0.048 0.000 0.785 578 K N -0.692 119.770 120.400 0.103 0.000 2.057 578 K HA -0.159 4.154 4.320 -0.011 0.000 0.206 578 K C 2.027 178.719 176.600 0.153 0.000 1.050 578 K CA 1.176 57.524 56.287 0.103 0.000 0.935 578 K CB -0.597 31.965 32.500 0.103 0.000 0.715 578 K HN 0.026 nan 8.250 nan 0.000 0.439 579 F N 1.688 121.677 119.950 0.066 0.000 2.102 579 F HA -0.136 4.384 4.527 -0.011 0.000 0.298 579 F C 1.631 177.491 175.800 0.100 0.000 1.105 579 F CA 1.209 59.271 58.000 0.104 0.000 1.239 579 F CB -0.553 38.481 39.000 0.055 0.000 0.991 579 F HN -0.055 nan 8.300 nan 0.000 0.474 580 L N 0.510 121.322 121.223 -0.685 0.000 2.017 580 L HA -0.211 4.123 4.340 -0.011 0.000 0.208 580 L C 2.724 179.454 176.870 -0.232 0.000 1.073 580 L CA 1.782 56.193 54.840 -0.716 0.000 0.745 580 L CB -0.755 41.051 42.059 -0.422 0.000 0.894 580 L HN 0.104 nan 8.230 nan 0.000 0.432 581 K N -0.464 119.883 120.400 -0.087 0.000 2.032 581 K HA -0.236 4.077 4.320 -0.011 0.000 0.209 581 K C 2.344 178.945 176.600 0.001 0.000 1.048 581 K CA 1.546 57.832 56.287 -0.002 0.000 0.927 581 K CB -0.131 32.377 32.500 0.012 0.000 0.712 581 K HN 0.167 nan 8.250 nan 0.000 0.441 582 R N -0.044 120.483 120.500 0.044 0.000 2.073 582 R HA -0.123 4.210 4.340 -0.011 0.000 0.229 582 R C 2.253 178.635 176.300 0.137 0.000 1.120 582 R CA 1.228 57.394 56.100 0.111 0.000 0.967 582 R CB -0.264 30.145 30.300 0.181 0.000 0.862 582 R HN 0.158 nan 8.270 nan 0.000 0.436 583 F N 1.724 121.642 119.950 -0.054 0.000 2.113 583 F HA -0.160 4.360 4.527 -0.012 0.000 0.297 583 F C 2.335 178.030 175.800 -0.175 0.000 1.103 583 F CA 2.123 60.019 58.000 -0.172 0.000 1.248 583 F CB -0.698 38.007 39.000 -0.492 0.000 0.999 583 F HN 0.098 nan 8.300 nan 0.000 0.475 584 T N -2.743 111.568 114.554 -0.405 0.000 2.821 584 T HA -0.139 4.205 4.350 -0.011 0.000 0.267 584 T C 2.208 176.670 174.700 -0.398 0.000 1.046 584 T CA 1.506 63.300 62.100 -0.511 0.000 1.139 584 T CB -0.948 67.713 68.868 -0.345 0.000 0.871 584 T HN 0.247 nan 8.240 nan 0.000 0.454 585 S N 0.558 116.127 115.700 -0.219 0.000 2.382 585 S HA -0.024 4.439 4.470 -0.011 0.000 0.228 585 S C 1.564 176.065 174.600 -0.165 0.000 1.027 585 S CA 1.060 59.169 58.200 -0.150 0.000 0.991 585 S CB -0.612 62.557 63.200 -0.051 0.000 0.823 585 S HN 0.697 nan 8.310 nan 0.000 0.469 586 Y N 2.177 122.313 120.300 -0.273 0.000 2.181 586 Y HA -0.124 4.420 4.550 -0.010 0.000 0.288 586 Y C 2.107 177.755 175.900 -0.420 0.000 1.146 586 Y CA 1.101 59.055 58.100 -0.244 0.000 1.164 586 Y CB -0.607 37.783 38.460 -0.115 0.000 0.982 586 Y HN 0.023 nan 8.280 nan 0.000 0.515 587 V N 0.890 120.358 119.914 -0.743 0.000 2.343 587 V HA -0.347 3.767 4.120 -0.011 0.000 0.247 587 V C 2.332 177.997 176.094 -0.715 0.000 1.051 587 V CA 2.306 64.015 62.300 -0.985 0.000 1.036 587 V CB -0.738 30.557 31.823 -0.879 0.000 0.654 587 V HN 0.475 nan 8.190 nan 0.000 0.451 588 Q N -0.423 119.080 119.800 -0.495 0.000 2.061 588 Q HA -0.264 4.069 4.340 -0.011 0.000 0.204 588 Q C 2.346 178.151 176.000 -0.325 0.000 0.984 588 Q CA 2.019 57.612 55.803 -0.351 0.000 0.846 588 Q CB -0.165 28.418 28.738 -0.259 0.000 0.902 588 Q HN 0.703 nan 8.270 nan 0.000 0.421 589 E N 0.186 120.188 120.200 -0.330 0.000 2.077 589 E HA -0.152 4.191 4.350 -0.011 0.000 0.193 589 E C 1.766 178.170 176.600 -0.326 0.000 0.989 589 E CA 0.753 56.990 56.400 -0.270 0.000 0.800 589 E CB 0.161 29.743 29.700 -0.197 0.000 0.746 589 E HN 0.063 nan 8.360 nan 0.000 0.452 590 K N 0.060 120.140 120.400 -0.533 0.000 2.486 590 K HA -0.010 4.304 4.320 -0.011 0.000 0.194 590 K C 1.715 178.132 176.600 -0.305 0.000 1.033 590 K CA 1.059 57.074 56.287 -0.453 0.000 1.004 590 K CB 0.370 32.463 32.500 -0.679 0.000 0.798 590 K HN 0.258 nan 8.250 nan 0.000 0.495 591 T N -3.106 111.248 114.554 -0.332 0.000 3.040 591 T HA 0.335 4.679 4.350 -0.011 0.000 0.266 591 T C 0.664 175.261 174.700 -0.172 0.000 1.005 591 T CA -0.337 61.632 62.100 -0.218 0.000 0.906 591 T CB 0.306 69.026 68.868 -0.247 0.000 1.082 591 T HN 0.012 nan 8.240 nan 0.000 0.531 592 A N 0.694 123.410 122.820 -0.173 0.000 2.520 592 A HA 0.563 4.876 4.320 -0.011 0.000 0.245 592 A C 1.770 179.295 177.584 -0.097 0.000 1.072 592 A CA 0.416 52.374 52.037 -0.131 0.000 0.761 592 A CB -1.018 17.908 19.000 -0.122 0.000 1.004 592 A HN 1.458 nan 8.150 nan 0.000 0.499 593 G N 2.035 110.786 108.800 -0.082 0.000 2.347 593 G HA2 -0.267 3.686 3.960 -0.011 0.000 0.247 593 G HA3 -0.267 3.686 3.960 -0.011 0.000 0.247 593 G C 0.505 175.370 174.900 -0.059 0.000 1.037 593 G CA 0.759 45.822 45.100 -0.062 0.000 0.622 593 G HN 0.862 nan 8.290 nan 0.000 0.521 594 K N 1.619 121.978 120.400 -0.070 0.000 2.219 594 K HA 0.420 4.733 4.320 -0.011 0.000 0.258 594 K C -2.238 174.320 176.600 -0.069 0.000 1.008 594 K CA -1.231 55.018 56.287 -0.062 0.000 0.928 594 K CB 0.347 32.809 32.500 -0.063 0.000 0.983 594 K HN 0.130 nan 8.250 nan 0.000 0.484 595 P HA 0.071 nan 4.420 nan 0.000 0.271 595 P C -0.416 176.825 177.300 -0.098 0.000 1.218 595 P CA -0.024 63.041 63.100 -0.057 0.000 0.780 595 P CB 0.353 32.034 31.700 -0.033 0.000 0.901 596 I N 2.367 122.864 120.570 -0.123 0.000 2.452 596 I HA 0.080 4.243 4.170 -0.011 0.000 0.287 596 I C 0.663 176.618 176.117 -0.270 0.000 1.079 596 I CA -0.047 61.098 61.300 -0.258 0.000 1.387 596 I CB 0.085 37.873 38.000 -0.354 0.000 1.404 596 I HN 0.164 nan 8.210 nan 0.000 0.522 597 L N 7.761 128.796 121.223 -0.315 0.000 2.259 597 L HA 0.419 4.752 4.340 -0.011 0.000 0.288 597 L C -0.440 176.276 176.870 -0.256 0.000 1.051 597 L CA -0.273 54.408 54.840 -0.264 0.000 0.824 597 L CB 0.330 42.168 42.059 -0.368 0.000 1.206 597 L HN 0.453 nan 8.230 nan 0.000 0.429 598 F N 0.000 119.978 119.950 0.047 0.000 2.286 598 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 598 F CA 0.000 58.091 58.000 0.152 0.000 1.383 598 F CB 0.000 39.080 39.000 0.133 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574