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 1ovw_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPDKAKEQHP KLETYRcTKA SGcKKQTNYI VADAGIHGIR QKNGAGcGDW DATA SEQUENCE GQKPNATAcP DEAScAKNcI LSGMDSNAYK NAGITTSGNK LRLQQLINNQ DATA SEQUENCE LVSPRVYLLE ENKKKYEMLH LTGTEFSFDV EMEKLPcGMN GALYLSEMPQ DATA SEQUENCE DGGKSTSRNS KAGAYYGAGY cDAQcYVTPF INGVGNIKGQ GVccNELDIW DATA SEQUENCE EANSRATHIA PHPcSKPGLY GcTGDEcGSS GIcDKAGcGW NHNRINVTDF DATA SEQUENCE YGRGKQYKVD STRKFTVTSQ FVANKQGDLI ELHRHYIQDN KVIESAVVNI DATA SEQUENCE SGPPKINFIN DKYcAATGAN EYMRLGGTKQ MGDAMSRGMV LAMSVWWSEG DATA SEQUENCE DFMAWLDQGV AGPcDATEGD PKNIVKVQPN PEVTFSNIRI GEIGSTS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.591 174.700 -0.181 0.000 1.109 2 T CA 0.000 62.033 62.100 -0.112 0.000 1.349 2 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 3 P HA 0.212 nan 4.420 nan 0.000 0.268 3 P C -0.173 176.983 177.300 -0.239 0.000 1.205 3 P CA -0.176 62.659 63.100 -0.442 0.000 0.771 3 P CB 0.467 31.708 31.700 -0.766 0.000 0.858 4 D N 2.317 122.596 120.400 -0.202 0.000 2.425 4 D HA 0.089 4.729 4.640 0.000 0.000 0.274 4 D C 0.526 176.798 176.300 -0.047 0.000 1.242 4 D CA -0.168 53.778 54.000 -0.091 0.000 1.060 4 D CB 0.239 41.004 40.800 -0.058 0.000 1.112 4 D HN 0.087 nan 8.370 nan 0.000 0.561 5 K N -0.792 119.603 120.400 -0.010 0.000 2.444 5 K HA 0.427 4.747 4.320 0.000 0.000 0.193 5 K C 0.549 177.178 176.600 0.049 0.000 1.024 5 K CA -0.004 56.295 56.287 0.020 0.000 1.077 5 K CB -0.415 32.091 32.500 0.009 0.000 0.833 5 K HN 0.463 nan 8.250 nan 0.000 0.517 6 A N 2.533 125.386 122.820 0.055 0.000 2.445 6 A HA 0.183 4.503 4.320 0.000 0.000 0.242 6 A C 0.016 177.674 177.584 0.123 0.000 1.075 6 A CA -0.535 51.546 52.037 0.074 0.000 0.777 6 A CB 0.059 19.096 19.000 0.063 0.000 1.013 6 A HN 0.427 nan 8.150 nan 0.000 0.493 7 K N 1.200 121.660 120.400 0.099 0.000 2.401 7 K HA 0.271 4.591 4.320 0.000 0.000 0.278 7 K C -0.427 176.248 176.600 0.126 0.000 1.018 7 K CA -0.089 56.263 56.287 0.108 0.000 0.981 7 K CB 0.682 33.223 32.500 0.069 0.000 0.933 7 K HN 0.562 nan 8.250 nan 0.000 0.477 8 E N 3.126 123.402 120.200 0.127 0.000 2.081 8 E HA 0.032 4.382 4.350 0.000 0.000 0.276 8 E C -1.067 175.446 176.600 -0.145 0.000 0.950 8 E CA -0.218 56.186 56.400 0.006 0.000 0.776 8 E CB 1.068 30.673 29.700 -0.158 0.000 1.094 8 E HN 0.538 nan 8.360 nan 0.000 0.402 9 Q N 3.670 123.432 119.800 -0.063 0.000 2.636 9 Q HA 0.184 4.524 4.340 0.000 0.000 0.233 9 Q C -1.006 174.848 176.000 -0.243 0.000 1.143 9 Q CA -0.514 55.228 55.803 -0.101 0.000 0.969 9 Q CB 0.455 29.192 28.738 -0.002 0.000 1.185 9 Q HN 0.643 nan 8.270 nan 0.000 0.546 10 H N 1.967 120.886 119.070 -0.250 0.000 2.929 10 H HA 0.069 4.625 4.556 0.000 0.000 0.317 10 H C -2.077 173.104 175.328 -0.244 0.000 1.031 10 H CA -1.511 54.291 56.048 -0.409 0.000 1.466 10 H CB -0.054 29.564 29.762 -0.241 0.000 1.482 10 H HN 0.327 nan 8.280 nan 0.000 0.561 11 P HA -0.025 nan 4.420 nan 0.000 0.264 11 P C -0.218 177.072 177.300 -0.016 0.000 1.193 11 P CA -0.070 62.940 63.100 -0.150 0.000 0.763 11 P CB 0.562 32.132 31.700 -0.217 0.000 0.810 12 K N 3.002 123.376 120.400 -0.043 0.000 2.270 12 K HA 0.402 4.722 4.320 0.000 0.000 0.276 12 K C -1.004 175.449 176.600 -0.245 0.000 1.023 12 K CA -0.445 55.680 56.287 -0.270 0.000 0.955 12 K CB 0.201 32.579 32.500 -0.204 0.000 0.975 12 K HN 0.276 nan 8.250 nan 0.000 0.471 13 L N 3.539 124.561 121.223 -0.334 0.000 2.439 13 L HA 0.306 4.646 4.340 0.000 0.000 0.270 13 L C -1.270 175.447 176.870 -0.256 0.000 0.972 13 L CA -0.113 54.596 54.840 -0.219 0.000 0.836 13 L CB 1.937 43.906 42.059 -0.150 0.000 1.255 13 L HN 0.721 nan 8.230 nan 0.000 0.404 14 E N 2.785 122.854 120.200 -0.219 0.000 2.289 14 E HA 0.533 4.883 4.350 0.000 0.000 0.278 14 E C -0.470 175.900 176.600 -0.383 0.000 1.032 14 E CA -0.212 56.007 56.400 -0.302 0.000 0.854 14 E CB 1.063 30.609 29.700 -0.257 0.000 1.046 14 E HN 0.692 nan 8.360 nan 0.000 0.409 15 T N -0.299 113.943 114.554 -0.520 0.000 2.864 15 T HA 0.594 4.944 4.350 0.000 0.000 0.289 15 T C -1.097 173.153 174.700 -0.750 0.000 1.082 15 T CA -0.822 60.998 62.100 -0.466 0.000 1.009 15 T CB 0.740 69.490 68.868 -0.197 0.000 1.234 15 T HN 0.326 nan 8.240 nan 0.000 0.526 16 Y N -0.849 119.413 120.300 -0.064 0.000 2.524 16 Y HA 0.751 5.301 4.550 0.000 0.000 0.347 16 Y C -0.009 175.864 175.900 -0.045 0.000 1.005 16 Y CA -1.364 56.705 58.100 -0.051 0.000 1.025 16 Y CB 1.770 40.198 38.460 -0.053 0.000 1.275 16 Y HN 0.394 nan 8.280 nan 0.000 0.460 17 R N 1.364 121.926 120.500 0.103 0.000 2.514 17 R HA 0.763 5.103 4.340 0.000 0.000 0.301 17 R C -1.426 174.917 176.300 0.071 0.000 0.962 17 R CA -0.760 55.380 56.100 0.068 0.000 0.882 17 R CB 1.223 31.550 30.300 0.045 0.000 1.143 17 R HN 0.800 nan 8.270 nan 0.000 0.452 18 c N 0.634 119.265 118.600 0.052 0.000 2.802 18 c HA 0.807 5.377 4.570 0.000 0.000 0.307 18 c C -0.041 174.064 174.090 0.026 0.000 1.222 18 c CA -0.742 55.608 56.329 0.035 0.000 1.580 18 c CB 2.165 44.685 42.510 0.016 0.000 2.119 18 c HN 0.906 nan 8.230 nan 0.000 0.479 19 T N -1.133 113.431 114.554 0.017 0.000 2.903 19 T HA 0.420 4.770 4.350 0.000 0.000 0.299 19 T C 0.506 175.209 174.700 0.005 0.000 1.093 19 T CA -0.761 61.346 62.100 0.013 0.000 1.002 19 T CB 1.647 70.523 68.868 0.013 0.000 1.127 19 T HN 0.618 nan 8.240 nan 0.000 0.488 20 K N 0.916 121.318 120.400 0.002 0.000 2.020 20 K HA -0.140 4.180 4.320 0.000 0.000 0.212 20 K C 2.485 179.083 176.600 -0.003 0.000 1.050 20 K CA 1.639 57.925 56.287 -0.003 0.000 0.929 20 K CB -0.666 31.831 32.500 -0.004 0.000 0.714 20 K HN 0.756 nan 8.250 nan 0.000 0.443 21 A N 0.903 123.723 122.820 -0.001 0.000 1.969 21 A HA -0.099 4.221 4.320 0.000 0.000 0.218 21 A C 1.918 179.502 177.584 0.001 0.000 1.169 21 A CA 1.914 53.951 52.037 -0.000 0.000 0.635 21 A CB -0.093 18.908 19.000 0.001 0.000 0.810 21 A HN 0.299 nan 8.150 nan 0.000 0.445 22 S N -2.096 113.606 115.700 0.003 0.000 2.578 22 S HA 0.483 4.953 4.470 0.000 0.000 0.228 22 S C 1.023 175.626 174.600 0.004 0.000 1.022 22 S CA 0.426 58.629 58.200 0.005 0.000 0.967 22 S CB 0.253 63.459 63.200 0.010 0.000 0.914 22 S HN 1.712 nan 8.310 nan 0.000 0.515 23 G N 1.053 109.853 108.800 0.001 0.000 2.632 23 G HA2 -0.227 3.733 3.960 0.000 0.000 0.224 23 G HA3 -0.227 3.733 3.960 0.000 0.000 0.224 23 G C -0.337 174.568 174.900 0.008 0.000 1.341 23 G CA -0.489 44.608 45.100 -0.005 0.000 0.880 23 G HN 0.562 nan 8.290 nan 0.000 0.566 24 c N 0.107 118.708 118.600 0.001 0.000 2.341 24 c HA 0.783 5.353 4.570 0.000 0.000 0.338 24 c C 0.441 174.595 174.090 0.106 0.000 1.257 24 c CA -0.411 55.944 56.329 0.043 0.000 1.883 24 c CB 1.006 43.502 42.510 -0.024 0.000 2.334 24 c HN 0.715 nan 8.230 nan 0.000 0.524 25 K N 2.046 122.537 120.400 0.152 0.000 2.323 25 K HA 0.329 4.649 4.320 0.000 0.000 0.259 25 K C -0.182 176.508 176.600 0.150 0.000 0.947 25 K CA -0.288 56.081 56.287 0.137 0.000 0.819 25 K CB 0.850 33.389 32.500 0.064 0.000 1.109 25 K HN 0.530 nan 8.250 nan 0.000 0.429 26 K N 2.418 122.900 120.400 0.136 0.000 2.485 26 K HA 0.030 4.350 4.320 0.000 0.000 0.277 26 K C -0.448 176.048 176.600 -0.172 0.000 0.990 26 K CA 0.397 56.588 56.287 -0.160 0.000 0.994 26 K CB 0.484 32.948 32.500 -0.059 0.000 0.906 26 K HN 0.484 nan 8.250 nan 0.000 0.488 27 Q N 1.644 121.279 119.800 -0.274 0.000 2.421 27 Q HA 0.259 4.599 4.340 0.000 0.000 0.280 27 Q C -0.978 174.893 176.000 -0.215 0.000 1.085 27 Q CA -0.812 54.883 55.803 -0.181 0.000 0.807 27 Q CB 2.166 30.817 28.738 -0.145 0.000 1.405 27 Q HN 0.512 nan 8.270 nan 0.000 0.419 28 T N 2.114 116.571 114.554 -0.162 0.000 2.799 28 T HA 0.499 4.849 4.350 0.000 0.000 0.286 28 T C -0.434 174.122 174.700 -0.240 0.000 0.973 28 T CA -0.344 61.620 62.100 -0.226 0.000 1.035 28 T CB 0.371 69.136 68.868 -0.172 0.000 0.932 28 T HN 0.439 nan 8.240 nan 0.000 0.469 29 N N 0.646 119.117 118.700 -0.382 0.000 2.357 29 N HA 0.597 5.337 4.740 0.000 0.000 0.284 29 N C -1.710 173.443 175.510 -0.594 0.000 1.236 29 N CA -0.686 52.184 53.050 -0.299 0.000 0.774 29 N CB 1.807 40.190 38.487 -0.173 0.000 1.534 29 N HN 0.487 nan 8.380 nan 0.000 0.478 30 Y N 0.321 120.559 120.300 -0.102 0.000 2.562 30 Y HA 0.569 5.119 4.550 0.000 0.000 0.343 30 Y C -0.337 175.492 175.900 -0.119 0.000 1.025 30 Y CA -0.844 57.174 58.100 -0.137 0.000 1.082 30 Y CB 1.280 39.597 38.460 -0.239 0.000 1.264 30 Y HN 0.167 nan 8.280 nan 0.000 0.478 31 I N 2.266 122.862 120.570 0.043 0.000 2.441 31 I HA 0.431 4.601 4.170 0.000 0.000 0.295 31 I C -0.930 175.246 176.117 0.099 0.000 0.994 31 I CA -0.800 60.516 61.300 0.027 0.000 1.144 31 I CB 1.633 39.622 38.000 -0.018 0.000 1.314 31 I HN 0.331 nan 8.210 nan 0.000 0.445 32 V N 5.862 125.888 119.914 0.187 0.000 2.656 32 V HA 0.778 4.898 4.120 0.000 0.000 0.307 32 V C 0.078 176.367 176.094 0.325 0.000 1.051 32 V CA -0.507 62.035 62.300 0.402 0.000 0.893 32 V CB 1.948 34.014 31.823 0.405 0.000 0.999 32 V HN 0.894 nan 8.190 nan 0.000 0.426 33 A N 4.156 127.225 122.820 0.414 0.000 2.386 33 A HA 0.421 4.741 4.320 0.000 0.000 0.248 33 A C 0.187 177.887 177.584 0.194 0.000 1.082 33 A CA 0.107 52.198 52.037 0.090 0.000 0.789 33 A CB 0.120 18.952 19.000 -0.280 0.000 1.025 33 A HN 1.075 nan 8.150 nan 0.000 0.490 34 D N 0.588 120.999 120.400 0.018 0.000 2.364 34 D HA 0.288 4.928 4.640 0.000 0.000 0.236 34 D C 1.349 177.878 176.300 0.382 0.000 1.221 34 D CA 0.859 55.016 54.000 0.261 0.000 0.891 34 D CB 0.635 41.482 40.800 0.078 0.000 1.190 34 D HN 0.585 nan 8.370 nan 0.000 0.449 35 A N 2.346 125.370 122.820 0.341 0.000 1.865 35 A HA -0.089 4.231 4.320 0.000 0.000 0.217 35 A C 2.194 179.877 177.584 0.165 0.000 1.191 35 A CA 2.112 54.267 52.037 0.196 0.000 0.623 35 A CB -1.590 17.444 19.000 0.057 0.000 0.826 35 A HN 0.725 nan 8.150 nan 0.000 0.444 36 G N 0.035 108.908 108.800 0.121 0.000 2.505 36 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 36 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 36 G C 1.442 176.380 174.900 0.064 0.000 1.145 36 G CA 1.285 46.436 45.100 0.085 0.000 0.761 36 G HN 0.522 nan 8.290 nan 0.000 0.571 37 I N -0.002 120.594 120.570 0.043 0.000 2.916 37 I HA -0.090 4.080 4.170 0.000 0.000 0.267 37 I C 2.215 178.274 176.117 -0.096 0.000 1.263 37 I CA 0.603 61.870 61.300 -0.055 0.000 1.471 37 I CB -0.188 37.734 38.000 -0.131 0.000 1.089 37 I HN 0.177 nan 8.210 nan 0.000 0.468 38 H N 0.774 119.801 119.070 -0.072 0.000 2.470 38 H HA 0.173 4.729 4.556 0.000 0.000 0.289 38 H C 0.997 176.282 175.328 -0.072 0.000 1.033 38 H CA 0.824 56.825 56.048 -0.079 0.000 1.331 38 H CB 0.062 29.811 29.762 -0.023 0.000 1.414 38 H HN 0.318 nan 8.280 nan 0.000 0.545 39 G N 0.393 109.229 108.800 0.059 0.000 3.383 39 G HA2 -0.165 3.795 3.960 0.000 0.000 0.685 39 G HA3 -0.165 3.795 3.960 0.000 0.000 0.685 39 G C -0.718 174.182 174.900 -0.001 0.000 1.104 39 G CA -0.506 44.605 45.100 0.018 0.000 0.957 39 G HN 0.225 nan 8.290 nan 0.000 0.461 40 I N 2.687 123.255 120.570 -0.003 0.000 2.390 40 I HA 0.548 4.718 4.170 0.000 0.000 0.283 40 I C 0.630 176.763 176.117 0.028 0.000 1.016 40 I CA -0.554 60.731 61.300 -0.025 0.000 1.151 40 I CB 1.445 39.399 38.000 -0.077 0.000 1.293 40 I HN 0.472 nan 8.210 nan 0.000 0.458 41 R N 3.991 124.501 120.500 0.016 0.000 2.888 41 R HA 0.540 4.880 4.340 0.000 0.000 0.264 41 R C -0.790 175.529 176.300 0.032 0.000 1.045 41 R CA -0.758 55.361 56.100 0.032 0.000 0.962 41 R CB 2.124 32.435 30.300 0.018 0.000 1.210 41 R HN 0.499 nan 8.270 nan 0.000 0.479 42 Q N 0.758 120.579 119.800 0.035 0.000 2.237 42 Q HA 0.229 4.569 4.340 0.000 0.000 0.219 42 Q C 0.414 176.424 176.000 0.017 0.000 0.999 42 Q CA -0.736 55.084 55.803 0.028 0.000 0.959 42 Q CB 0.767 29.523 28.738 0.029 0.000 1.173 42 Q HN 0.161 nan 8.270 nan 0.000 0.527 43 K N 1.119 121.527 120.400 0.013 0.000 2.296 43 K HA -0.064 4.256 4.320 0.000 0.000 0.200 43 K C 0.981 177.586 176.600 0.008 0.000 1.048 43 K CA 0.643 56.935 56.287 0.008 0.000 0.966 43 K CB -0.148 32.356 32.500 0.005 0.000 0.754 43 K HN 0.593 nan 8.250 nan 0.000 0.466 44 N N -0.296 118.411 118.700 0.011 0.000 2.362 44 N HA 0.013 4.754 4.740 0.000 0.000 0.204 44 N C 0.987 176.504 175.510 0.012 0.000 1.166 44 N CA 0.768 53.825 53.050 0.010 0.000 0.831 44 N CB 0.107 38.600 38.487 0.010 0.000 1.008 44 N HN 0.152 nan 8.380 nan 0.000 0.472 45 G N -1.072 107.735 108.800 0.013 0.000 2.257 45 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 45 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 45 G C 0.447 175.359 174.900 0.020 0.000 0.984 45 G CA 0.456 45.565 45.100 0.014 0.000 0.626 45 G HN 0.881 nan 8.290 nan 0.000 0.540 46 A N 0.293 123.126 122.820 0.022 0.000 2.429 46 A HA 0.627 4.947 4.320 0.000 0.000 0.242 46 A C 1.235 178.841 177.584 0.037 0.000 1.088 46 A CA 1.108 53.161 52.037 0.027 0.000 0.784 46 A CB 0.167 19.182 19.000 0.025 0.000 1.038 46 A HN 1.795 nan 8.150 nan 0.000 0.501 47 G N -1.766 107.060 108.800 0.045 0.000 2.504 47 G HA2 0.401 4.361 3.960 0.000 0.000 0.288 47 G HA3 0.401 4.361 3.960 0.000 0.000 0.288 47 G C 0.176 175.123 174.900 0.077 0.000 1.182 47 G CA -0.154 44.985 45.100 0.064 0.000 0.894 47 G HN 0.808 nan 8.290 nan 0.000 0.521 48 c N 0.357 119.031 118.600 0.122 0.000 2.688 48 c HA 0.693 5.263 4.570 0.000 0.000 0.297 48 c C 1.170 175.311 174.090 0.085 0.000 1.308 48 c CA 0.244 56.650 56.329 0.127 0.000 1.726 48 c CB -1.545 41.116 42.510 0.252 0.000 1.982 48 c HN 1.235 nan 8.230 nan 0.000 0.604 49 G N 0.377 109.226 108.800 0.082 0.000 2.326 49 G HA2 0.198 4.158 3.960 0.000 0.000 0.413 49 G HA3 0.198 4.158 3.960 0.000 0.000 0.413 49 G C -2.239 172.715 174.900 0.090 0.000 1.444 49 G CA -0.675 44.452 45.100 0.045 0.000 1.002 49 G HN 0.023 nan 8.290 nan 0.000 0.649 50 D N -0.536 119.909 120.400 0.076 0.000 2.248 50 D HA 0.423 5.063 4.640 0.000 0.000 0.246 50 D C -0.012 176.379 176.300 0.151 0.000 1.027 50 D CA -0.155 53.920 54.000 0.125 0.000 0.853 50 D CB 1.740 42.606 40.800 0.111 0.000 1.243 50 D HN 0.572 nan 8.370 nan 0.000 0.462 51 W N 2.075 123.387 121.300 0.019 0.000 2.484 51 W HA 0.188 4.848 4.660 -0.000 0.000 0.337 51 W C 1.352 177.860 176.519 -0.018 0.000 1.214 51 W CA 1.836 59.180 57.345 -0.002 0.000 1.296 51 W CB 0.147 29.582 29.460 -0.042 0.000 1.174 51 W HN 0.679 nan 8.180 nan 0.000 0.564 52 G N 2.521 110.890 108.800 -0.717 0.000 2.213 52 G HA2 -0.289 3.671 3.960 0.000 0.000 0.236 52 G HA3 -0.289 3.671 3.960 0.000 0.000 0.236 52 G C 0.030 174.758 174.900 -0.287 0.000 0.991 52 G CA 0.241 44.937 45.100 -0.674 0.000 0.629 52 G HN 0.697 nan 8.290 nan 0.000 0.517 53 Q N 0.591 120.287 119.800 -0.174 0.000 2.445 53 Q HA 0.579 4.919 4.340 0.000 0.000 0.281 53 Q C 0.102 176.036 176.000 -0.110 0.000 1.101 53 Q CA -0.696 55.044 55.803 -0.104 0.000 0.833 53 Q CB 1.336 30.046 28.738 -0.046 0.000 1.416 53 Q HN 0.496 nan 8.270 nan 0.000 0.451 54 K N 0.782 121.121 120.400 -0.101 0.000 2.117 54 K HA 0.497 4.818 4.320 0.000 0.000 0.240 54 K C -2.306 174.211 176.600 -0.139 0.000 1.031 54 K CA -1.640 54.571 56.287 -0.127 0.000 0.909 54 K CB -0.131 32.300 32.500 -0.114 0.000 1.097 54 K HN 0.344 nan 8.250 nan 0.000 0.492 55 P HA -0.076 nan 4.420 nan 0.000 0.274 55 P C -0.665 176.560 177.300 -0.124 0.000 1.246 55 P CA -0.383 62.578 63.100 -0.232 0.000 0.795 55 P CB 0.311 31.747 31.700 -0.440 0.000 1.006 56 N N 0.390 119.044 118.700 -0.077 0.000 2.357 56 N HA -0.091 4.649 4.740 0.000 0.000 0.257 56 N C 1.212 176.694 175.510 -0.047 0.000 1.250 56 N CA 0.355 53.382 53.050 -0.038 0.000 0.862 56 N CB 0.627 39.110 38.487 -0.005 0.000 1.066 56 N HN 0.356 nan 8.380 nan 0.000 0.468 57 A N 3.032 125.830 122.820 -0.037 0.000 1.968 57 A HA -0.123 4.197 4.320 0.000 0.000 0.217 57 A C 2.116 179.686 177.584 -0.024 0.000 1.169 57 A CA 1.891 53.907 52.037 -0.035 0.000 0.638 57 A CB -0.661 18.322 19.000 -0.029 0.000 0.812 57 A HN 0.852 nan 8.150 nan 0.000 0.446 58 T N -2.832 111.713 114.554 -0.015 0.000 2.978 58 T HA 0.223 4.573 4.350 0.000 0.000 0.262 58 T C 1.839 176.535 174.700 -0.006 0.000 1.063 58 T CA 1.444 63.539 62.100 -0.009 0.000 1.140 58 T CB -0.305 68.561 68.868 -0.003 0.000 0.886 58 T HN 0.435 nan 8.240 nan 0.000 0.470 59 A N 0.081 122.899 122.820 -0.004 0.000 2.067 59 A HA 0.285 4.605 4.320 0.000 0.000 0.217 59 A C 1.540 179.123 177.584 -0.002 0.000 1.156 59 A CA 0.593 52.633 52.037 0.005 0.000 0.683 59 A CB -0.399 18.612 19.000 0.019 0.000 0.808 59 A HN 0.674 nan 8.150 nan 0.000 0.455 60 c N 0.128 118.714 118.600 -0.024 0.000 3.495 60 c HA 0.346 4.916 4.570 0.000 0.000 0.201 60 c C -1.580 172.482 174.090 -0.047 0.000 1.408 60 c CA -0.788 55.516 56.329 -0.042 0.000 1.367 60 c CB 0.448 42.904 42.510 -0.091 0.000 1.845 60 c HN 0.446 nan 8.230 nan 0.000 0.500 61 P HA -0.068 nan 4.420 nan 0.000 0.221 61 P C -0.004 177.277 177.300 -0.031 0.000 1.150 61 P CA 1.688 64.771 63.100 -0.029 0.000 0.800 61 P CB 0.311 31.999 31.700 -0.020 0.000 0.787 62 D N -3.109 117.274 120.400 -0.028 0.000 2.626 62 D HA 0.142 4.782 4.640 0.000 0.000 0.278 62 D C 0.837 177.123 176.300 -0.023 0.000 1.211 62 D CA -0.899 53.085 54.000 -0.027 0.000 0.903 62 D CB 0.587 41.376 40.800 -0.019 0.000 1.408 62 D HN -0.233 nan 8.370 nan 0.000 0.454 63 E N -0.194 119.994 120.200 -0.020 0.000 2.085 63 E HA -0.277 4.073 4.350 0.000 0.000 0.194 63 E C 1.839 178.446 176.600 0.012 0.000 0.994 63 E CA 1.662 58.059 56.400 -0.005 0.000 0.801 63 E CB -0.199 29.498 29.700 -0.005 0.000 0.743 63 E HN 0.510 nan 8.360 nan 0.000 0.453 64 A N 0.115 122.938 122.820 0.006 0.000 1.897 64 A HA -0.100 4.220 4.320 0.000 0.000 0.215 64 A C 2.355 179.947 177.584 0.012 0.000 1.181 64 A CA 1.522 53.565 52.037 0.009 0.000 0.620 64 A CB -0.443 18.558 19.000 0.002 0.000 0.821 64 A HN 0.251 nan 8.150 nan 0.000 0.443 65 S N -1.142 114.562 115.700 0.007 0.000 2.368 65 S HA -0.201 4.269 4.470 0.000 0.000 0.225 65 S C 2.007 176.619 174.600 0.019 0.000 1.030 65 S CA 1.223 59.428 58.200 0.008 0.000 0.999 65 S CB -0.788 62.412 63.200 -0.001 0.000 0.844 65 S HN 0.721 nan 8.310 nan 0.000 0.459 66 c N 1.751 120.363 118.600 0.021 0.000 2.413 66 c HA -0.081 4.489 4.570 0.000 0.000 0.277 66 c C 3.037 177.185 174.090 0.097 0.000 1.228 66 c CA 0.967 57.327 56.329 0.050 0.000 1.731 66 c CB -1.454 41.071 42.510 0.024 0.000 2.042 66 c HN 0.625 nan 8.230 nan 0.000 0.468 67 A N -0.124 122.746 122.820 0.083 0.000 1.940 67 A HA -0.261 4.059 4.320 0.000 0.000 0.219 67 A C 2.245 179.853 177.584 0.040 0.000 1.176 67 A CA 2.266 54.346 52.037 0.071 0.000 0.631 67 A CB -0.700 18.328 19.000 0.048 0.000 0.814 67 A HN 0.793 nan 8.150 nan 0.000 0.446 68 K N -0.791 119.626 120.400 0.028 0.000 2.031 68 K HA -0.111 4.209 4.320 0.000 0.000 0.205 68 K C 1.373 177.984 176.600 0.018 0.000 1.049 68 K CA 1.362 57.658 56.287 0.015 0.000 0.939 68 K CB -0.195 32.311 32.500 0.010 0.000 0.717 68 K HN 0.388 nan 8.250 nan 0.000 0.438 69 N N 0.104 118.821 118.700 0.029 0.000 2.457 69 N HA -0.031 4.709 4.740 0.000 0.000 0.180 69 N C -0.229 175.307 175.510 0.044 0.000 1.050 69 N CA 0.471 53.539 53.050 0.030 0.000 0.906 69 N CB -0.068 38.437 38.487 0.029 0.000 0.968 69 N HN 0.139 nan 8.380 nan 0.000 0.445 70 c N 2.878 121.520 118.600 0.069 0.000 2.239 70 c HA 0.448 5.018 4.570 0.000 0.000 0.323 70 c C 0.081 174.180 174.090 0.015 0.000 1.205 70 c CA -1.206 55.174 56.329 0.085 0.000 1.584 70 c CB -0.498 42.147 42.510 0.225 0.000 2.201 70 c HN 0.122 nan 8.230 nan 0.000 0.475 71 I N 4.062 124.622 120.570 -0.016 0.000 2.396 71 I HA 0.398 4.568 4.170 0.000 0.000 0.292 71 I C 0.069 176.127 176.117 -0.097 0.000 0.999 71 I CA -0.717 60.546 61.300 -0.063 0.000 1.310 71 I CB 0.844 38.815 38.000 -0.048 0.000 1.404 71 I HN 0.568 nan 8.210 nan 0.000 0.496 72 L N 5.127 126.248 121.223 -0.170 0.000 2.282 72 L HA 0.416 4.756 4.340 0.000 0.000 0.288 72 L C 0.088 176.845 176.870 -0.189 0.000 1.033 72 L CA -0.017 54.699 54.840 -0.207 0.000 0.807 72 L CB 1.181 43.038 42.059 -0.336 0.000 1.209 72 L HN 0.588 nan 8.230 nan 0.000 0.423 73 S N 3.122 118.776 115.700 -0.077 0.000 2.513 73 S HA 0.488 4.958 4.470 0.000 0.000 0.276 73 S C 0.327 174.974 174.600 0.077 0.000 1.254 73 S CA -0.435 57.753 58.200 -0.020 0.000 1.053 73 S CB 1.352 64.554 63.200 0.004 0.000 0.958 73 S HN 0.860 nan 8.310 nan 0.000 0.491 74 G N 2.260 111.125 108.800 0.109 0.000 2.491 74 G HA2 0.405 4.365 3.960 0.000 0.000 0.242 74 G HA3 0.405 4.365 3.960 0.000 0.000 0.242 74 G C -0.479 174.549 174.900 0.213 0.000 1.266 74 G CA -0.497 44.789 45.100 0.311 0.000 0.844 74 G HN 0.617 nan 8.290 nan 0.000 0.571 75 M N 2.453 122.184 119.600 0.218 0.000 2.101 75 M HA 0.215 4.695 4.480 0.000 0.000 0.340 75 M C -0.456 175.904 176.300 0.100 0.000 1.057 75 M CA -0.867 54.420 55.300 -0.022 0.000 0.984 75 M CB 1.586 33.881 32.600 -0.509 0.000 1.560 75 M HN 0.737 nan 8.290 nan 0.000 0.435 76 D N 1.365 121.814 120.400 0.082 0.000 2.478 76 D HA 0.258 4.898 4.640 0.000 0.000 0.269 76 D C 0.681 177.090 176.300 0.181 0.000 1.232 76 D CA -0.665 53.403 54.000 0.114 0.000 1.059 76 D CB 0.266 41.106 40.800 0.066 0.000 1.104 76 D HN 0.378 nan 8.370 nan 0.000 0.566 77 S N -0.636 115.139 115.700 0.125 0.000 2.372 77 S HA -0.185 4.285 4.470 0.000 0.000 0.227 77 S C 1.508 176.174 174.600 0.111 0.000 1.044 77 S CA 1.402 59.671 58.200 0.115 0.000 1.050 77 S CB -0.484 62.749 63.200 0.054 0.000 0.901 77 S HN 0.451 nan 8.310 nan 0.000 0.447 78 N N 1.351 120.091 118.700 0.067 0.000 2.270 78 N HA 0.114 4.854 4.740 0.000 0.000 0.181 78 N C 1.745 177.269 175.510 0.022 0.000 1.016 78 N CA 0.997 54.071 53.050 0.041 0.000 0.870 78 N CB -0.599 37.903 38.487 0.023 0.000 0.979 78 N HN 0.398 nan 8.380 nan 0.000 0.431 79 A N 0.139 122.963 122.820 0.006 0.000 1.940 79 A HA -0.165 4.155 4.320 0.000 0.000 0.219 79 A C 1.935 179.439 177.584 -0.133 0.000 1.176 79 A CA 1.078 53.066 52.037 -0.081 0.000 0.631 79 A CB -0.813 18.107 19.000 -0.133 0.000 0.814 79 A HN 0.271 nan 8.150 nan 0.000 0.446 80 Y N -0.207 120.052 120.300 -0.069 0.000 2.163 80 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 80 Y C 2.470 178.340 175.900 -0.051 0.000 1.136 80 Y CA 2.083 60.139 58.100 -0.073 0.000 1.147 80 Y CB -0.171 38.255 38.460 -0.056 0.000 0.987 80 Y HN 0.176 nan 8.280 nan 0.000 0.509 81 K N 0.262 120.737 120.400 0.126 0.000 2.063 81 K HA -0.162 4.158 4.320 0.000 0.000 0.208 81 K C 1.412 178.023 176.600 0.017 0.000 1.048 81 K CA 1.640 57.963 56.287 0.061 0.000 0.928 81 K CB -0.337 32.191 32.500 0.048 0.000 0.713 81 K HN 0.213 nan 8.250 nan 0.000 0.442 82 N N -0.188 118.507 118.700 -0.008 0.000 2.550 82 N HA -0.028 4.712 4.740 0.000 0.000 0.186 82 N C 0.915 176.393 175.510 -0.053 0.000 1.110 82 N CA 0.911 53.944 53.050 -0.028 0.000 0.912 82 N CB 0.141 38.608 38.487 -0.034 0.000 0.968 82 N HN 0.197 nan 8.380 nan 0.000 0.448 83 A N -0.447 122.329 122.820 -0.073 0.000 2.238 83 A HA 0.474 4.794 4.320 0.000 0.000 0.210 83 A C 1.443 178.991 177.584 -0.060 0.000 1.179 83 A CA 0.588 52.564 52.037 -0.101 0.000 0.827 83 A CB -0.099 18.786 19.000 -0.192 0.000 0.856 83 A HN 0.234 nan 8.150 nan 0.000 0.488 84 G N -0.893 107.893 108.800 -0.023 0.000 2.131 84 G HA2 -0.184 3.776 3.960 0.000 0.000 0.223 84 G HA3 -0.184 3.776 3.960 0.000 0.000 0.223 84 G C -0.109 174.806 174.900 0.024 0.000 0.990 84 G CA 0.200 45.296 45.100 -0.006 0.000 0.671 84 G HN 0.438 nan 8.290 nan 0.000 0.521 85 I N 2.011 122.618 120.570 0.062 0.000 2.362 85 I HA 0.640 4.811 4.170 0.000 0.000 0.289 85 I C 0.324 176.499 176.117 0.097 0.000 0.994 85 I CA -0.188 61.175 61.300 0.105 0.000 1.158 85 I CB 2.076 40.207 38.000 0.218 0.000 1.315 85 I HN 0.258 nan 8.210 nan 0.000 0.451 86 T N 0.846 115.434 114.554 0.055 0.000 2.923 86 T HA 0.772 5.122 4.350 0.000 0.000 0.311 86 T C -0.474 174.234 174.700 0.014 0.000 1.183 86 T CA -0.882 61.236 62.100 0.030 0.000 1.020 86 T CB 1.892 70.776 68.868 0.026 0.000 1.165 86 T HN 0.571 nan 8.240 nan 0.000 0.482 87 T N -1.918 112.633 114.554 -0.005 0.000 2.896 87 T HA 0.818 5.168 4.350 0.000 0.000 0.297 87 T C -0.760 173.933 174.700 -0.012 0.000 1.108 87 T CA -0.937 61.157 62.100 -0.011 0.000 1.004 87 T CB 1.944 70.791 68.868 -0.036 0.000 1.159 87 T HN 0.992 nan 8.240 nan 0.000 0.499 88 S N 0.561 116.256 115.700 -0.009 0.000 2.706 88 S HA 0.607 5.077 4.470 0.000 0.000 0.270 88 S C 0.831 175.427 174.600 -0.006 0.000 1.163 88 S CA 0.614 58.810 58.200 -0.007 0.000 1.042 88 S CB 0.213 63.414 63.200 0.002 0.000 1.079 88 S HN 2.177 nan 8.310 nan 0.000 0.474 89 G N 5.566 114.356 108.800 -0.017 0.000 2.634 89 G HA2 -0.392 3.568 3.960 0.000 0.000 0.318 89 G HA3 -0.392 3.568 3.960 0.000 0.000 0.318 89 G C 0.412 175.301 174.900 -0.018 0.000 1.207 89 G CA 0.979 46.072 45.100 -0.012 0.000 0.987 89 G HN 1.453 nan 8.290 nan 0.000 0.547 90 N N 1.003 119.718 118.700 0.024 0.000 2.235 90 N HA 0.257 4.997 4.740 0.000 0.000 0.209 90 N C 0.355 175.894 175.510 0.049 0.000 1.122 90 N CA 0.564 53.636 53.050 0.038 0.000 0.845 90 N CB 0.389 38.969 38.487 0.155 0.000 1.004 90 N HN 0.713 nan 8.380 nan 0.000 0.499 91 K N 0.298 120.719 120.400 0.035 0.000 2.130 91 K HA 0.416 4.736 4.320 0.000 0.000 0.268 91 K C -1.241 175.386 176.600 0.044 0.000 0.983 91 K CA -0.916 55.399 56.287 0.046 0.000 0.893 91 K CB 1.708 34.227 32.500 0.031 0.000 1.066 91 K HN 0.090 nan 8.250 nan 0.000 0.450 92 L N 2.459 123.730 121.223 0.079 0.000 2.349 92 L HA 0.422 4.762 4.340 0.000 0.000 0.278 92 L C -1.040 175.884 176.870 0.090 0.000 0.996 92 L CA -0.346 54.545 54.840 0.085 0.000 0.825 92 L CB 1.489 43.615 42.059 0.112 0.000 1.243 92 L HN 0.578 nan 8.230 nan 0.000 0.412 93 R N 5.841 126.376 120.500 0.057 0.000 2.265 93 R HA 0.641 4.981 4.340 0.000 0.000 0.328 93 R C -1.767 174.561 176.300 0.048 0.000 0.969 93 R CA -0.564 55.558 56.100 0.037 0.000 0.832 93 R CB 0.770 31.081 30.300 0.019 0.000 1.139 93 R HN 0.810 nan 8.270 nan 0.000 0.457 94 L N 5.213 126.466 121.223 0.050 0.000 2.276 94 L HA 0.380 4.720 4.340 0.000 0.000 0.286 94 L C -0.187 176.697 176.870 0.023 0.000 1.024 94 L CA -0.651 54.223 54.840 0.057 0.000 0.826 94 L CB 1.732 43.861 42.059 0.118 0.000 1.211 94 L HN 0.563 nan 8.230 nan 0.000 0.422 95 Q N 1.856 121.660 119.800 0.006 0.000 2.256 95 Q HA 0.165 4.505 4.340 0.000 0.000 0.257 95 Q C 0.210 176.183 176.000 -0.045 0.000 0.936 95 Q CA -0.512 55.283 55.803 -0.013 0.000 0.903 95 Q CB 2.623 31.354 28.738 -0.011 0.000 1.263 95 Q HN 0.447 nan 8.270 nan 0.000 0.440 96 Q N 2.093 121.850 119.800 -0.071 0.000 2.245 96 Q HA 0.041 4.381 4.340 0.000 0.000 0.201 96 Q C -0.624 175.262 176.000 -0.191 0.000 0.955 96 Q CA 1.228 56.929 55.803 -0.171 0.000 0.870 96 Q CB 0.461 29.061 28.738 -0.229 0.000 0.945 96 Q HN 0.576 nan 8.270 nan 0.000 0.461 97 L N 0.395 121.558 121.223 -0.100 0.000 2.422 97 L HA 0.503 4.843 4.340 0.000 0.000 0.264 97 L C -1.068 175.784 176.870 -0.031 0.000 0.984 97 L CA -0.699 54.102 54.840 -0.065 0.000 0.819 97 L CB 2.368 44.420 42.059 -0.010 0.000 1.330 97 L HN -0.031 nan 8.230 nan 0.000 0.410 98 I N 2.871 123.425 120.570 -0.026 0.000 2.499 98 I HA 0.303 4.473 4.170 0.000 0.000 0.288 98 I C -0.467 175.646 176.117 -0.005 0.000 1.048 98 I CA -0.612 60.680 61.300 -0.014 0.000 1.062 98 I CB 1.815 39.804 38.000 -0.020 0.000 1.238 98 I HN 0.685 nan 8.210 nan 0.000 0.426 99 N N 6.167 124.868 118.700 0.002 0.000 2.699 99 N HA -0.243 4.497 4.740 0.000 0.000 0.256 99 N C 0.247 175.764 175.510 0.012 0.000 0.993 99 N CA 0.711 53.765 53.050 0.006 0.000 0.759 99 N CB -1.014 37.475 38.487 0.003 0.000 0.906 99 N HN 0.705 nan 8.380 nan 0.000 0.541 100 N N -1.746 116.966 118.700 0.020 0.000 2.708 100 N HA -0.231 4.509 4.740 0.000 0.000 0.251 100 N C -0.565 174.965 175.510 0.033 0.000 1.123 100 N CA 1.100 54.169 53.050 0.033 0.000 0.739 100 N CB -0.772 37.733 38.487 0.030 0.000 1.113 100 N HN 0.707 nan 8.380 nan 0.000 0.561 101 Q N 0.306 120.115 119.800 0.015 0.000 2.333 101 Q HA 0.395 4.735 4.340 0.000 0.000 0.265 101 Q C 0.021 176.009 176.000 -0.019 0.000 0.989 101 Q CA -0.557 55.249 55.803 0.004 0.000 0.842 101 Q CB 1.849 30.583 28.738 -0.007 0.000 1.262 101 Q HN 0.231 nan 8.270 nan 0.000 0.451 102 L N 5.207 126.421 121.223 -0.015 0.000 2.565 102 L HA -0.008 4.332 4.340 0.000 0.000 0.275 102 L C 0.768 177.568 176.870 -0.116 0.000 1.137 102 L CA 0.110 54.897 54.840 -0.090 0.000 0.915 102 L CB 0.389 42.420 42.059 -0.046 0.000 1.232 102 L HN 0.692 nan 8.230 nan 0.000 0.473 103 V N 0.865 120.693 119.914 -0.143 0.000 3.085 103 V HA 0.060 4.180 4.120 0.000 0.000 0.245 103 V C 1.351 177.358 176.094 -0.145 0.000 1.114 103 V CA 0.522 62.750 62.300 -0.121 0.000 1.108 103 V CB 0.040 31.807 31.823 -0.093 0.000 0.798 103 V HN 0.928 nan 8.190 nan 0.000 0.471 104 S N 2.699 118.286 115.700 -0.188 0.000 3.247 104 S HA -0.097 4.373 4.470 0.000 0.000 0.341 104 S C -1.437 173.099 174.600 -0.105 0.000 0.924 104 S CA 0.322 58.419 58.200 -0.172 0.000 1.323 104 S CB -1.230 61.819 63.200 -0.251 0.000 0.918 104 S HN 0.794 nan 8.310 nan 0.000 0.523 105 P HA 0.176 nan 4.420 nan 0.000 0.266 105 P C -0.220 177.039 177.300 -0.068 0.000 1.195 105 P CA 0.106 63.163 63.100 -0.072 0.000 0.768 105 P CB 0.435 32.114 31.700 -0.035 0.000 0.838 106 R N 2.239 122.650 120.500 -0.148 0.000 2.451 106 R HA 0.482 4.822 4.340 0.000 0.000 0.307 106 R C -0.689 175.359 176.300 -0.420 0.000 0.965 106 R CA -0.737 55.221 56.100 -0.237 0.000 0.865 106 R CB 1.089 31.211 30.300 -0.298 0.000 1.174 106 R HN 0.395 nan 8.270 nan 0.000 0.455 107 V N 1.040 120.705 119.914 -0.415 0.000 2.919 107 V HA 0.716 4.836 4.120 0.000 0.000 0.316 107 V C -1.327 174.402 176.094 -0.609 0.000 1.077 107 V CA -0.844 61.179 62.300 -0.463 0.000 0.977 107 V CB 1.693 33.439 31.823 -0.127 0.000 1.039 107 V HN 0.595 nan 8.190 nan 0.000 0.441 108 Y N 1.483 121.778 120.300 -0.008 0.000 2.570 108 Y HA 0.770 5.320 4.550 -0.000 0.000 0.345 108 Y C -0.362 175.518 175.900 -0.034 0.000 1.014 108 Y CA -1.362 56.674 58.100 -0.106 0.000 1.063 108 Y CB 1.808 40.113 38.460 -0.257 0.000 1.272 108 Y HN 0.728 nan 8.280 nan 0.000 0.477 109 L N 2.710 123.992 121.223 0.098 0.000 2.276 109 L HA 0.551 4.891 4.340 0.000 0.000 0.286 109 L C -1.120 175.848 176.870 0.163 0.000 1.061 109 L CA -0.160 54.729 54.840 0.081 0.000 0.807 109 L CB 0.297 42.373 42.059 0.028 0.000 1.177 109 L HN 0.538 nan 8.230 nan 0.000 0.429 110 L N 3.892 125.192 121.223 0.130 0.000 2.344 110 L HA 0.475 4.815 4.340 0.000 0.000 0.272 110 L C 0.492 177.414 176.870 0.087 0.000 1.035 110 L CA -0.765 54.148 54.840 0.121 0.000 0.807 110 L CB 1.206 43.254 42.059 -0.017 0.000 1.237 110 L HN 0.591 nan 8.230 nan 0.000 0.442 111 E N 0.639 120.883 120.200 0.074 0.000 2.428 111 E HA -0.083 4.267 4.350 0.000 0.000 0.257 111 E C 0.538 177.203 176.600 0.107 0.000 1.197 111 E CA -0.035 56.404 56.400 0.065 0.000 0.974 111 E CB 0.603 30.331 29.700 0.047 0.000 0.976 111 E HN 0.576 nan 8.360 nan 0.000 0.463 112 E N 0.985 121.251 120.200 0.110 0.000 2.267 112 E HA -0.246 4.104 4.350 0.000 0.000 0.197 112 E C 1.272 177.966 176.600 0.156 0.000 0.998 112 E CA 1.636 58.153 56.400 0.196 0.000 0.830 112 E CB -0.025 29.741 29.700 0.110 0.000 0.751 112 E HN 0.451 nan 8.360 nan 0.000 0.491 113 N N -0.233 118.503 118.700 0.060 0.000 2.463 113 N HA -0.050 4.690 4.740 0.000 0.000 0.181 113 N C 0.198 175.693 175.510 -0.025 0.000 1.078 113 N CA 0.592 53.648 53.050 0.010 0.000 0.902 113 N CB 0.205 38.697 38.487 0.008 0.000 0.970 113 N HN -0.010 nan 8.380 nan 0.000 0.451 114 K N -1.954 118.414 120.400 -0.053 0.000 3.547 114 K HA -0.165 4.155 4.320 0.000 0.000 0.309 114 K C 0.103 176.710 176.600 0.011 0.000 1.324 114 K CA 1.189 57.400 56.287 -0.126 0.000 0.988 114 K CB -0.750 31.658 32.500 -0.153 0.000 1.261 114 K HN 0.175 nan 8.250 nan 0.000 0.444 115 K N 0.757 121.155 120.400 -0.004 0.000 2.354 115 K HA 0.115 4.435 4.320 0.000 0.000 0.194 115 K C 0.344 176.884 176.600 -0.101 0.000 1.038 115 K CA 0.531 56.803 56.287 -0.025 0.000 1.052 115 K CB 0.541 33.023 32.500 -0.031 0.000 0.861 115 K HN 0.127 nan 8.250 nan 0.000 0.535 116 K N 0.593 120.931 120.400 -0.103 0.000 2.443 116 K HA 0.321 4.641 4.320 0.000 0.000 0.251 116 K C -0.553 175.991 176.600 -0.094 0.000 0.972 116 K CA -0.944 55.263 56.287 -0.132 0.000 0.833 116 K CB 0.816 33.293 32.500 -0.039 0.000 1.317 116 K HN -0.257 nan 8.250 nan 0.000 0.441 117 Y N 1.071 121.366 120.300 -0.008 0.000 2.397 117 Y HA 0.052 4.602 4.550 0.000 0.000 0.335 117 Y C 0.928 176.821 175.900 -0.012 0.000 1.213 117 Y CA -0.372 57.721 58.100 -0.013 0.000 1.391 117 Y CB 0.496 38.934 38.460 -0.036 0.000 1.293 117 Y HN 0.579 nan 8.280 nan 0.000 0.557 118 E N 3.141 123.437 120.200 0.159 0.000 2.238 118 E HA 0.082 4.432 4.350 0.000 0.000 0.264 118 E C -0.992 175.633 176.600 0.042 0.000 1.136 118 E CA -0.135 56.314 56.400 0.082 0.000 0.929 118 E CB 0.010 29.745 29.700 0.059 0.000 1.010 118 E HN 0.270 nan 8.360 nan 0.000 0.440 119 M N 5.191 124.802 119.600 0.020 0.000 2.162 119 M HA 0.262 4.742 4.480 0.000 0.000 0.356 119 M C -0.572 175.581 176.300 -0.245 0.000 1.303 119 M CA -0.258 54.978 55.300 -0.108 0.000 1.116 119 M CB 0.187 32.733 32.600 -0.089 0.000 1.632 119 M HN 0.438 nan 8.290 nan 0.000 0.469 120 L N 4.180 125.200 121.223 -0.337 0.000 2.329 120 L HA 0.462 4.802 4.340 0.000 0.000 0.279 120 L C 0.015 176.595 176.870 -0.483 0.000 1.014 120 L CA -0.659 54.028 54.840 -0.254 0.000 0.814 120 L CB 1.301 43.319 42.059 -0.068 0.000 1.257 120 L HN 0.569 nan 8.230 nan 0.000 0.424 121 H N 5.122 124.199 119.070 0.012 0.000 2.683 121 H HA 0.261 4.817 4.556 0.000 0.000 0.270 121 H C 0.445 175.777 175.328 0.006 0.000 1.201 121 H CA -0.364 55.680 56.048 -0.006 0.000 1.277 121 H CB 1.319 31.085 29.762 0.006 0.000 1.400 121 H HN 0.611 nan 8.280 nan 0.000 0.504 122 L N 0.817 122.030 121.223 -0.016 0.000 2.375 122 L HA 0.019 4.359 4.340 0.000 0.000 0.215 122 L C 0.800 177.718 176.870 0.079 0.000 1.108 122 L CA 0.384 55.229 54.840 0.009 0.000 0.830 122 L CB -0.131 41.746 42.059 -0.302 0.000 0.959 122 L HN 0.330 nan 8.230 nan 0.000 0.457 123 T N 1.279 115.852 114.554 0.032 0.000 2.849 123 T HA 0.174 4.524 4.350 0.000 0.000 0.289 123 T C 1.265 176.044 174.700 0.132 0.000 1.010 123 T CA 0.968 63.127 62.100 0.098 0.000 1.161 123 T CB 0.515 69.418 68.868 0.059 0.000 0.989 123 T HN 0.611 nan 8.240 nan 0.000 0.523 124 G N 2.798 111.693 108.800 0.159 0.000 2.162 124 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 124 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 124 G C 0.373 175.345 174.900 0.120 0.000 0.976 124 G CA 0.552 45.717 45.100 0.110 0.000 0.655 124 G HN 1.204 nan 8.290 nan 0.000 0.533 125 T N -3.093 111.581 114.554 0.200 0.000 2.762 125 T HA 0.759 5.109 4.350 0.000 0.000 0.272 125 T C -0.465 174.368 174.700 0.222 0.000 0.982 125 T CA 0.023 62.236 62.100 0.189 0.000 1.013 125 T CB 2.892 71.882 68.868 0.203 0.000 1.309 125 T HN 0.458 nan 8.240 nan 0.000 0.572 126 E N -0.685 119.621 120.200 0.178 0.000 2.256 126 E HA 0.598 4.948 4.350 0.000 0.000 0.267 126 E C -2.024 174.730 176.600 0.257 0.000 0.892 126 E CA -1.004 55.465 56.400 0.115 0.000 0.775 126 E CB 1.712 31.420 29.700 0.014 0.000 1.207 126 E HN 0.549 nan 8.360 nan 0.000 0.420 127 F N 2.079 122.075 119.950 0.076 0.000 2.539 127 F HA 0.508 5.035 4.527 0.000 0.000 0.318 127 F C -1.163 174.685 175.800 0.080 0.000 1.135 127 F CA -0.308 57.783 58.000 0.151 0.000 0.915 127 F CB 2.072 41.266 39.000 0.324 0.000 1.176 127 F HN 0.321 nan 8.300 nan 0.000 0.440 128 S N 5.693 121.244 115.700 -0.248 0.000 2.538 128 S HA 0.783 5.253 4.470 0.000 0.000 0.288 128 S C -1.384 173.149 174.600 -0.112 0.000 1.108 128 S CA -0.471 57.645 58.200 -0.141 0.000 0.971 128 S CB 1.363 64.466 63.200 -0.162 0.000 1.041 128 S HN 0.537 nan 8.310 nan 0.000 0.483 129 F N -0.178 119.678 119.950 -0.156 0.000 2.650 129 F HA 0.800 5.327 4.527 -0.000 0.000 0.320 129 F C -1.157 174.561 175.800 -0.138 0.000 1.091 129 F CA -1.248 56.677 58.000 -0.125 0.000 0.962 129 F CB 0.679 39.661 39.000 -0.029 0.000 1.363 129 F HN 0.227 nan 8.300 nan 0.000 0.482 130 D N 1.292 121.650 120.400 -0.070 0.000 2.217 130 D HA 0.552 5.192 4.640 0.000 0.000 0.243 130 D C -1.106 175.118 176.300 -0.128 0.000 1.054 130 D CA -0.187 53.688 54.000 -0.209 0.000 0.838 130 D CB 2.229 42.971 40.800 -0.095 0.000 1.162 130 D HN 0.628 nan 8.370 nan 0.000 0.472 131 V N 1.712 121.367 119.914 -0.431 0.000 2.914 131 V HA 0.425 4.545 4.120 0.000 0.000 0.314 131 V C -1.160 174.722 176.094 -0.354 0.000 1.084 131 V CA -0.654 61.445 62.300 -0.336 0.000 0.963 131 V CB 2.232 33.854 31.823 -0.336 0.000 1.025 131 V HN 0.420 nan 8.190 nan 0.000 0.432 132 E N 5.210 125.288 120.200 -0.204 0.000 2.256 132 E HA 0.367 4.717 4.350 0.000 0.000 0.243 132 E C 0.227 176.810 176.600 -0.028 0.000 0.925 132 E CA -0.259 56.087 56.400 -0.090 0.000 0.748 132 E CB 1.195 30.854 29.700 -0.068 0.000 1.206 132 E HN 0.597 nan 8.360 nan 0.000 0.428 133 M N 1.148 120.807 119.600 0.099 0.000 2.495 133 M HA 0.027 4.508 4.480 0.000 0.000 0.237 133 M C 1.522 177.902 176.300 0.133 0.000 1.131 133 M CA 0.440 55.853 55.300 0.189 0.000 1.032 133 M CB 0.034 32.899 32.600 0.443 0.000 1.513 133 M HN 0.457 nan 8.290 nan 0.000 0.488 134 E N 1.918 122.170 120.200 0.087 0.000 2.110 134 E HA -0.166 4.184 4.350 0.000 0.000 0.193 134 E C 0.634 177.254 176.600 0.033 0.000 0.988 134 E CA 1.145 57.576 56.400 0.051 0.000 0.804 134 E CB 0.158 29.880 29.700 0.035 0.000 0.745 134 E HN 0.382 nan 8.360 nan 0.000 0.458 135 K N 0.235 120.654 120.400 0.031 0.000 2.627 135 K HA 0.199 4.519 4.320 0.000 0.000 0.212 135 K C -0.255 176.365 176.600 0.033 0.000 1.041 135 K CA -0.016 56.286 56.287 0.024 0.000 1.205 135 K CB 0.155 32.666 32.500 0.018 0.000 0.936 135 K HN 0.027 nan 8.250 nan 0.000 0.489 136 L N 2.044 123.292 121.223 0.042 0.000 2.401 136 L HA 0.364 4.704 4.340 0.000 0.000 0.263 136 L C -2.438 174.446 176.870 0.023 0.000 1.004 136 L CA -2.278 52.589 54.840 0.045 0.000 0.881 136 L CB 1.145 43.247 42.059 0.072 0.000 1.219 136 L HN -0.076 nan 8.230 nan 0.000 0.441 137 P HA 0.104 nan 4.420 nan 0.000 0.275 137 P C -0.016 177.258 177.300 -0.042 0.000 1.266 137 P CA -0.635 62.452 63.100 -0.021 0.000 0.793 137 P CB 0.534 32.218 31.700 -0.027 0.000 1.074 138 c N -0.572 117.990 118.600 -0.063 0.000 2.745 138 c HA 0.319 4.889 4.570 0.000 0.000 0.402 138 c C 2.169 176.197 174.090 -0.104 0.000 1.261 138 c CA 1.984 58.260 56.329 -0.088 0.000 1.908 138 c CB -1.429 41.032 42.510 -0.081 0.000 2.707 138 c HN 0.990 nan 8.230 nan 0.000 0.672 139 G N 1.501 110.221 108.800 -0.133 0.000 2.363 139 G HA2 -0.206 3.754 3.960 0.000 0.000 0.238 139 G HA3 -0.206 3.754 3.960 0.000 0.000 0.238 139 G C 0.149 174.971 174.900 -0.130 0.000 1.062 139 G CA 0.450 45.470 45.100 -0.133 0.000 0.629 139 G HN 0.567 nan 8.290 nan 0.000 0.514 140 M N 0.436 119.977 119.600 -0.098 0.000 2.227 140 M HA 0.547 5.027 4.480 0.000 0.000 0.316 140 M C 0.085 176.249 176.300 -0.226 0.000 1.144 140 M CA -0.652 54.598 55.300 -0.082 0.000 1.121 140 M CB 1.048 33.653 32.600 0.008 0.000 1.440 140 M HN 0.257 nan 8.290 nan 0.000 0.473 141 N N 0.291 118.818 118.700 -0.287 0.000 2.549 141 N HA 0.422 5.162 4.740 0.000 0.000 0.290 141 N C -1.330 174.170 175.510 -0.018 0.000 1.122 141 N CA -0.122 52.740 53.050 -0.313 0.000 0.885 141 N CB 1.567 39.545 38.487 -0.849 0.000 1.455 141 N HN 0.790 nan 8.380 nan 0.000 0.521 142 G N 1.450 110.358 108.800 0.180 0.000 2.468 142 G HA2 0.657 4.617 3.960 0.000 0.000 0.320 142 G HA3 0.657 4.617 3.960 0.000 0.000 0.320 142 G C -0.671 174.635 174.900 0.678 0.000 1.137 142 G CA -0.427 44.917 45.100 0.407 0.000 0.984 142 G HN 0.582 nan 8.290 nan 0.000 0.462 143 A N 3.000 126.233 122.820 0.688 0.000 2.304 143 A HA 0.754 5.074 4.320 0.000 0.000 0.323 143 A C -0.647 177.223 177.584 0.476 0.000 1.195 143 A CA -0.667 51.747 52.037 0.627 0.000 0.826 143 A CB 1.351 20.690 19.000 0.565 0.000 1.184 143 A HN 0.957 nan 8.150 nan 0.000 0.496 144 L N 4.194 125.615 121.223 0.330 0.000 2.342 144 L HA 0.778 5.118 4.340 0.000 0.000 0.276 144 L C -1.305 175.662 176.870 0.161 0.000 0.997 144 L CA -0.611 54.127 54.840 -0.169 0.000 0.838 144 L CB 0.776 42.282 42.059 -0.922 0.000 1.224 144 L HN 0.861 nan 8.230 nan 0.000 0.416 145 Y N 3.290 123.539 120.300 -0.085 0.000 2.728 145 Y HA 0.815 5.365 4.550 0.000 0.000 0.330 145 Y C -1.938 173.911 175.900 -0.085 0.000 1.234 145 Y CA -1.804 56.275 58.100 -0.035 0.000 1.070 145 Y CB 1.046 39.556 38.460 0.084 0.000 1.300 145 Y HN 0.333 nan 8.280 nan 0.000 0.467 146 L N 1.099 122.308 121.223 -0.024 0.000 2.370 146 L HA 0.801 5.141 4.340 0.000 0.000 0.266 146 L C -0.460 176.383 176.870 -0.046 0.000 1.002 146 L CA -0.518 54.224 54.840 -0.163 0.000 0.818 146 L CB 2.433 44.370 42.059 -0.204 0.000 1.325 146 L HN 0.735 nan 8.230 nan 0.000 0.418 147 S N -0.109 115.504 115.700 -0.145 0.000 2.548 147 S HA 0.306 4.776 4.470 0.000 0.000 0.286 147 S C -0.546 173.952 174.600 -0.171 0.000 1.098 147 S CA -0.613 57.507 58.200 -0.133 0.000 0.930 147 S CB 1.887 64.970 63.200 -0.194 0.000 1.070 147 S HN 0.602 nan 8.310 nan 0.000 0.480 148 E N 2.922 123.038 120.200 -0.141 0.000 2.261 148 E HA 0.172 4.522 4.350 0.000 0.000 0.308 148 E C -0.509 176.019 176.600 -0.120 0.000 1.400 148 E CA -0.097 56.230 56.400 -0.120 0.000 1.542 148 E CB -0.048 29.601 29.700 -0.085 0.000 1.369 148 E HN 0.509 nan 8.360 nan 0.000 0.493 149 M N 2.758 122.263 119.600 -0.158 0.000 2.243 149 M HA 0.186 4.666 4.480 0.000 0.000 0.341 149 M C -1.957 174.327 176.300 -0.026 0.000 1.130 149 M CA -1.668 53.552 55.300 -0.133 0.000 1.162 149 M CB 0.410 32.858 32.600 -0.252 0.000 1.497 149 M HN 0.112 nan 8.290 nan 0.000 0.456 150 P HA -0.092 nan 4.420 nan 0.000 0.263 150 P C -0.453 176.923 177.300 0.126 0.000 1.195 150 P CA 0.318 63.450 63.100 0.054 0.000 0.762 150 P CB 0.537 32.262 31.700 0.041 0.000 0.799 151 Q N 2.783 122.638 119.800 0.092 0.000 2.234 151 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 151 Q C 0.973 176.937 176.000 -0.060 0.000 0.980 151 Q CA 1.828 57.692 55.803 0.102 0.000 0.869 151 Q CB -0.007 28.762 28.738 0.051 0.000 0.912 151 Q HN 0.502 nan 8.270 nan 0.000 0.436 152 D N -2.255 118.106 120.400 -0.065 0.000 2.368 152 D HA 0.098 4.738 4.640 0.000 0.000 0.218 152 D C 0.925 177.154 176.300 -0.119 0.000 1.112 152 D CA 0.628 54.553 54.000 -0.124 0.000 0.834 152 D CB 0.233 40.998 40.800 -0.058 0.000 0.953 152 D HN 0.369 nan 8.370 nan 0.000 0.505 153 G N -0.030 108.733 108.800 -0.063 0.000 2.162 153 G HA2 -0.167 3.793 3.960 0.000 0.000 0.260 153 G HA3 -0.167 3.793 3.960 0.000 0.000 0.260 153 G C 1.158 176.089 174.900 0.052 0.000 0.976 153 G CA 0.417 45.541 45.100 0.039 0.000 0.655 153 G HN 1.403 nan 8.290 nan 0.000 0.533 154 G N -0.827 107.990 108.800 0.029 0.000 2.176 154 G HA2 -0.267 3.693 3.960 0.000 0.000 0.232 154 G HA3 -0.267 3.693 3.960 0.000 0.000 0.232 154 G C 1.020 175.930 174.900 0.017 0.000 0.986 154 G CA 1.150 46.266 45.100 0.027 0.000 0.643 154 G HN 0.877 nan 8.290 nan 0.000 0.522 155 K N 0.830 121.234 120.400 0.006 0.000 2.074 155 K HA -0.146 4.174 4.320 0.000 0.000 0.209 155 K C 2.770 179.371 176.600 0.001 0.000 1.048 155 K CA 1.987 58.276 56.287 0.003 0.000 0.926 155 K CB -0.219 32.276 32.500 -0.008 0.000 0.713 155 K HN 0.670 nan 8.250 nan 0.000 0.444 156 S N -0.144 115.554 115.700 -0.002 0.000 2.603 156 S HA -0.068 4.402 4.470 0.000 0.000 0.229 156 S C 1.608 176.208 174.600 -0.000 0.000 0.972 156 S CA 1.332 59.530 58.200 -0.003 0.000 0.935 156 S CB -0.248 62.950 63.200 -0.004 0.000 0.769 156 S HN 0.413 nan 8.310 nan 0.000 0.536 157 T N -1.875 112.681 114.554 0.003 0.000 3.065 157 T HA 0.327 4.677 4.350 0.000 0.000 0.252 157 T C 0.554 175.255 174.700 0.000 0.000 1.099 157 T CA 0.355 62.456 62.100 0.001 0.000 1.063 157 T CB -0.060 68.809 68.868 0.001 0.000 0.948 157 T HN 0.405 nan 8.240 nan 0.000 0.506 158 S N -0.662 115.040 115.700 0.004 0.000 2.565 158 S HA 0.533 5.003 4.470 0.000 0.000 0.269 158 S C 0.200 174.803 174.600 0.005 0.000 1.153 158 S CA -0.752 57.450 58.200 0.004 0.000 0.835 158 S CB 1.836 65.042 63.200 0.009 0.000 1.122 158 S HN 0.119 nan 8.310 nan 0.000 0.462 159 R N 1.858 122.360 120.500 0.003 0.000 2.148 159 R HA 0.199 4.539 4.340 0.000 0.000 0.223 159 R C 1.142 177.445 176.300 0.005 0.000 1.088 159 R CA 1.983 58.084 56.100 0.001 0.000 0.985 159 R CB -0.420 29.880 30.300 -0.001 0.000 0.880 159 R HN 0.650 nan 8.270 nan 0.000 0.451 160 N N -0.386 118.320 118.700 0.011 0.000 2.463 160 N HA -0.043 4.697 4.740 0.000 0.000 0.181 160 N C -0.216 175.310 175.510 0.028 0.000 1.078 160 N CA 0.408 53.470 53.050 0.019 0.000 0.902 160 N CB 0.193 38.694 38.487 0.025 0.000 0.970 160 N HN 0.041 nan 8.380 nan 0.000 0.451 161 S N 0.570 116.285 115.700 0.026 0.000 2.430 161 S HA 0.207 4.677 4.470 0.000 0.000 0.282 161 S C 0.895 175.505 174.600 0.016 0.000 1.186 161 S CA -0.149 58.069 58.200 0.030 0.000 1.060 161 S CB 0.561 63.779 63.200 0.030 0.000 0.966 161 S HN 0.093 nan 8.310 nan 0.000 0.501 162 K N 3.474 123.880 120.400 0.010 0.000 2.474 162 K HA 0.336 4.656 4.320 0.000 0.000 0.202 162 K C 2.113 178.728 176.600 0.024 0.000 1.248 162 K CA 0.579 56.868 56.287 0.004 0.000 0.946 162 K CB -0.029 32.460 32.500 -0.018 0.000 1.102 162 K HN 0.571 nan 8.250 nan 0.000 0.541 163 A N 1.734 124.565 122.820 0.017 0.000 1.849 163 A HA 0.133 4.453 4.320 0.000 0.000 0.217 163 A C 1.229 178.918 177.584 0.176 0.000 1.202 163 A CA 1.888 53.973 52.037 0.081 0.000 0.629 163 A CB -1.230 17.775 19.000 0.009 0.000 0.834 163 A HN 0.392 nan 8.150 nan 0.000 0.447 164 G N -3.338 105.514 108.800 0.086 0.000 2.828 164 G HA2 0.201 4.161 3.960 0.000 0.000 0.463 164 G HA3 0.201 4.161 3.960 0.000 0.000 0.463 164 G C 0.896 175.789 174.900 -0.012 0.000 1.394 164 G CA 0.690 45.805 45.100 0.026 0.000 0.862 164 G HN 1.600 nan 8.290 nan 0.000 0.540 165 A N -0.853 121.817 122.820 -0.250 0.000 1.940 165 A HA -0.004 4.316 4.320 0.000 0.000 0.219 165 A C 2.106 179.580 177.584 -0.183 0.000 1.176 165 A CA 2.629 54.281 52.037 -0.642 0.000 0.631 165 A CB -0.590 17.699 19.000 -1.184 0.000 0.814 165 A HN 1.647 nan 8.150 nan 0.000 0.446 166 Y N -1.483 118.689 120.300 -0.214 0.000 2.298 166 Y HA -0.237 4.313 4.550 0.000 0.000 0.287 166 Y C 1.093 176.862 175.900 -0.218 0.000 1.164 166 Y CA 1.909 59.891 58.100 -0.196 0.000 1.229 166 Y CB -0.113 38.170 38.460 -0.295 0.000 0.977 166 Y HN 0.410 nan 8.280 nan 0.000 0.538 167 Y N -0.645 119.756 120.300 0.167 0.000 2.696 167 Y HA 0.353 4.903 4.550 -0.000 0.000 0.260 167 Y C 1.275 177.149 175.900 -0.042 0.000 1.165 167 Y CA -0.229 57.822 58.100 -0.083 0.000 1.189 167 Y CB 0.674 38.999 38.460 -0.226 0.000 1.180 167 Y HN 0.076 nan 8.280 nan 0.000 0.538 168 G N 0.661 109.667 108.800 0.342 0.000 2.246 168 G HA2 -0.144 3.816 3.960 0.000 0.000 0.273 168 G HA3 -0.144 3.816 3.960 0.000 0.000 0.273 168 G C 0.324 175.472 174.900 0.414 0.000 1.055 168 G CA 0.135 45.555 45.100 0.533 0.000 0.851 168 G HN 0.641 nan 8.290 nan 0.000 0.500 169 A N -0.960 122.031 122.820 0.285 0.000 2.257 169 A HA 0.925 5.245 4.320 0.000 0.000 0.289 169 A C 1.811 179.514 177.584 0.199 0.000 1.095 169 A CA 0.809 52.961 52.037 0.191 0.000 0.836 169 A CB 0.598 19.663 19.000 0.109 0.000 1.111 169 A HN 2.328 nan 8.150 nan 0.000 0.497 170 G N -1.725 107.165 108.800 0.150 0.000 2.149 170 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 170 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 170 G C -0.078 174.842 174.900 0.033 0.000 1.018 170 G CA 0.447 45.609 45.100 0.103 0.000 0.728 170 G HN 1.390 nan 8.290 nan 0.000 0.508 171 Y N 0.737 121.016 120.300 -0.035 0.000 2.397 171 Y HA 0.453 5.003 4.550 -0.000 0.000 0.335 171 Y C 1.056 176.965 175.900 0.015 0.000 1.213 171 Y CA 0.016 58.078 58.100 -0.063 0.000 1.391 171 Y CB 0.600 39.115 38.460 0.092 0.000 1.293 171 Y HN 0.967 nan 8.280 nan 0.000 0.557 172 c N 3.014 121.011 118.600 -1.005 0.000 3.321 172 c HA 0.884 5.454 4.570 0.000 0.000 0.329 172 c C -1.552 172.080 174.090 -0.762 0.000 1.394 172 c CA -0.555 55.399 56.329 -0.624 0.000 1.291 172 c CB 1.307 43.646 42.510 -0.284 0.000 1.606 172 c HN 0.988 nan 8.230 nan 0.000 0.463 173 D N -0.945 119.236 120.400 -0.365 0.000 2.809 173 D HA 0.521 5.161 4.640 0.000 0.000 0.336 173 D C 0.019 176.192 176.300 -0.211 0.000 1.367 173 D CA -0.024 53.829 54.000 -0.245 0.000 0.815 173 D CB 0.840 41.578 40.800 -0.103 0.000 1.381 173 D HN 1.201 nan 8.370 nan 0.000 0.471 174 A N -0.702 121.979 122.820 -0.231 0.000 2.261 174 A HA 0.010 4.330 4.320 0.000 0.000 0.208 174 A C 1.105 178.523 177.584 -0.278 0.000 1.223 174 A CA 0.595 52.498 52.037 -0.223 0.000 0.833 174 A CB -0.506 18.369 19.000 -0.208 0.000 0.830 174 A HN 0.338 nan 8.150 nan 0.000 0.483 175 Q N -2.122 117.438 119.800 -0.400 0.000 2.376 175 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 175 Q C 0.734 176.417 176.000 -0.528 0.000 0.921 175 Q CA 0.593 56.041 55.803 -0.591 0.000 0.911 175 Q CB -0.467 27.554 28.738 -1.195 0.000 1.032 175 Q HN 0.643 nan 8.270 nan 0.000 0.510 176 c N 1.588 119.969 118.600 -0.364 0.000 4.545 176 c HA -0.188 4.382 4.570 0.000 0.000 0.300 176 c C -0.348 173.657 174.090 -0.141 0.000 1.337 176 c CA -0.546 55.673 56.329 -0.183 0.000 2.032 176 c CB -2.905 39.540 42.510 -0.109 0.000 1.236 176 c HN 0.310 nan 8.230 nan 0.000 0.774 177 Y N -0.677 119.602 120.300 -0.034 0.000 2.411 177 Y HA 0.358 4.908 4.550 -0.000 0.000 0.333 177 Y C 0.842 176.613 175.900 -0.215 0.000 1.186 177 Y CA -0.139 57.872 58.100 -0.148 0.000 1.381 177 Y CB 0.358 38.718 38.460 -0.167 0.000 1.273 177 Y HN 0.155 nan 8.280 nan 0.000 0.546 178 V N 4.291 124.132 119.914 -0.121 0.000 2.409 178 V HA 0.101 4.221 4.120 0.000 0.000 0.270 178 V C 0.288 176.227 176.094 -0.259 0.000 1.019 178 V CA -0.103 62.095 62.300 -0.170 0.000 1.066 178 V CB -0.880 30.836 31.823 -0.178 0.000 1.021 178 V HN 0.898 nan 8.190 nan 0.000 0.476 179 T N 4.138 118.618 114.554 -0.123 0.000 2.888 179 T HA 0.461 4.811 4.350 0.000 0.000 0.284 179 T C -1.721 172.957 174.700 -0.036 0.000 1.017 179 T CA -2.236 59.821 62.100 -0.072 0.000 1.022 179 T CB 2.083 71.007 68.868 0.093 0.000 1.013 179 T HN 0.343 nan 8.240 nan 0.000 0.465 180 P HA -0.009 nan 4.420 nan 0.000 0.218 180 P C -0.285 176.792 177.300 -0.370 0.000 1.146 180 P CA 0.960 63.955 63.100 -0.174 0.000 0.813 180 P CB -0.094 31.545 31.700 -0.102 0.000 0.778 181 F N -0.589 119.381 119.950 0.033 0.000 2.540 181 F HA 0.400 4.927 4.527 0.000 0.000 0.317 181 F C 0.366 176.189 175.800 0.039 0.000 1.104 181 F CA -1.370 56.651 58.000 0.035 0.000 0.913 181 F CB 1.300 40.331 39.000 0.051 0.000 1.170 181 F HN -0.383 nan 8.300 nan 0.000 0.450 182 I N 1.664 122.338 120.570 0.172 0.000 2.530 182 I HA 0.424 4.594 4.170 0.000 0.000 0.297 182 I C 0.136 176.321 176.117 0.114 0.000 1.011 182 I CA -1.083 60.280 61.300 0.105 0.000 1.107 182 I CB 1.149 39.166 38.000 0.027 0.000 1.285 182 I HN 0.534 nan 8.210 nan 0.000 0.436 183 N N 4.026 122.780 118.700 0.089 0.000 2.701 183 N HA -0.222 4.518 4.740 0.000 0.000 0.250 183 N C 1.085 176.648 175.510 0.089 0.000 1.046 183 N CA 1.412 54.506 53.050 0.073 0.000 0.733 183 N CB -0.837 37.674 38.487 0.040 0.000 0.973 183 N HN 1.362 nan 8.380 nan 0.000 0.541 184 G N -2.261 106.611 108.800 0.120 0.000 2.160 184 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 184 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 184 G C 0.108 175.104 174.900 0.159 0.000 1.008 184 G CA 0.900 46.057 45.100 0.096 0.000 0.724 184 G HN 1.313 nan 8.290 nan 0.000 0.514 185 V N -3.087 116.970 119.914 0.239 0.000 3.007 185 V HA 0.957 5.077 4.120 0.000 0.000 0.311 185 V C 0.720 176.960 176.094 0.243 0.000 1.120 185 V CA -0.403 62.039 62.300 0.237 0.000 0.980 185 V CB 1.602 33.485 31.823 0.099 0.000 1.033 185 V HN 1.480 nan 8.190 nan 0.000 0.429 186 G N 1.277 110.127 108.800 0.083 0.000 2.305 186 G HA2 0.127 4.087 3.960 0.000 0.000 0.243 186 G HA3 0.127 4.087 3.960 0.000 0.000 0.243 186 G C 0.177 174.953 174.900 -0.206 0.000 1.288 186 G CA 0.052 44.962 45.100 -0.316 0.000 0.901 186 G HN 1.059 nan 8.290 nan 0.000 0.516 187 N N 2.720 121.261 118.700 -0.266 0.000 3.303 187 N HA 0.011 4.751 4.740 0.000 0.000 0.304 187 N C 1.833 177.258 175.510 -0.141 0.000 1.302 187 N CA -0.723 52.237 53.050 -0.149 0.000 1.213 187 N CB -0.146 38.269 38.487 -0.121 0.000 1.481 187 N HN 0.354 nan 8.380 nan 0.000 0.546 188 I N 0.398 120.894 120.570 -0.123 0.000 2.145 188 I HA -0.312 3.858 4.170 0.000 0.000 0.244 188 I C 1.641 177.708 176.117 -0.082 0.000 1.075 188 I CA 1.380 62.620 61.300 -0.099 0.000 1.332 188 I CB -0.661 37.294 38.000 -0.076 0.000 1.033 188 I HN 0.373 nan 8.210 nan 0.000 0.410 189 K N 0.528 120.883 120.400 -0.076 0.000 2.439 189 K HA 0.088 4.408 4.320 0.000 0.000 0.197 189 K C 0.993 177.550 176.600 -0.070 0.000 1.041 189 K CA 0.630 56.877 56.287 -0.068 0.000 0.970 189 K CB -0.265 32.194 32.500 -0.067 0.000 0.773 189 K HN 0.528 nan 8.250 nan 0.000 0.479 190 G N 2.204 110.955 108.800 -0.082 0.000 2.333 190 G HA2 -0.302 3.658 3.960 0.000 0.000 0.296 190 G HA3 -0.302 3.658 3.960 0.000 0.000 0.296 190 G C -0.544 174.311 174.900 -0.074 0.000 1.059 190 G CA 0.068 45.118 45.100 -0.084 0.000 1.050 190 G HN 0.326 nan 8.290 nan 0.000 0.508 191 Q N -0.685 119.070 119.800 -0.075 0.000 2.256 191 Q HA 0.572 4.912 4.340 0.000 0.000 0.232 191 Q C 1.007 176.972 176.000 -0.058 0.000 0.965 191 Q CA -0.169 55.594 55.803 -0.068 0.000 0.908 191 Q CB 1.115 29.800 28.738 -0.088 0.000 1.209 191 Q HN 0.540 nan 8.270 nan 0.000 0.489 192 G N -0.176 108.599 108.800 -0.041 0.000 2.390 192 G HA2 0.367 4.327 3.960 0.000 0.000 0.270 192 G HA3 0.367 4.327 3.960 0.000 0.000 0.270 192 G C -0.562 174.325 174.900 -0.021 0.000 1.211 192 G CA -0.482 44.600 45.100 -0.030 0.000 0.842 192 G HN 0.358 nan 8.290 nan 0.000 0.519 193 V N 2.447 122.353 119.914 -0.012 0.000 2.322 193 V HA 0.161 4.281 4.120 0.000 0.000 0.258 193 V C 0.323 176.394 176.094 -0.039 0.000 1.074 193 V CA -0.852 61.441 62.300 -0.011 0.000 0.909 193 V CB -0.706 31.130 31.823 0.022 0.000 1.090 193 V HN 0.778 nan 8.190 nan 0.000 0.486 194 c N 3.575 122.168 118.600 -0.013 0.000 2.325 194 c HA 0.945 5.515 4.570 0.000 0.000 0.370 194 c C 0.495 174.558 174.090 -0.044 0.000 1.217 194 c CA -0.811 55.497 56.329 -0.035 0.000 2.254 194 c CB 0.788 43.310 42.510 0.020 0.000 2.282 194 c HN 1.130 nan 8.230 nan 0.000 0.564 195 c N 0.356 118.909 118.600 -0.078 0.000 2.925 195 c HA 0.285 4.855 4.570 0.000 0.000 0.364 195 c C -1.161 172.880 174.090 -0.083 0.000 1.118 195 c CA -0.969 55.313 56.329 -0.079 0.000 1.075 195 c CB -0.526 41.923 42.510 -0.102 0.000 1.398 195 c HN 0.928 nan 8.230 nan 0.000 0.543 196 N N 2.000 120.663 118.700 -0.063 0.000 2.353 196 N HA 0.204 4.945 4.740 0.000 0.000 0.248 196 N C -0.285 175.208 175.510 -0.028 0.000 1.240 196 N CA 1.205 54.232 53.050 -0.038 0.000 0.862 196 N CB 0.587 39.049 38.487 -0.043 0.000 1.086 196 N HN 0.858 nan 8.380 nan 0.000 0.453 197 E N 2.089 122.309 120.200 0.033 0.000 2.308 197 E HA 0.265 4.615 4.350 0.000 0.000 0.275 197 E C -1.769 174.925 176.600 0.157 0.000 0.890 197 E CA -0.732 55.710 56.400 0.070 0.000 0.754 197 E CB 1.366 31.081 29.700 0.026 0.000 1.207 197 E HN 0.253 nan 8.360 nan 0.000 0.426 198 L N 4.379 125.678 121.223 0.127 0.000 2.318 198 L HA 0.425 4.765 4.340 0.000 0.000 0.277 198 L C -1.392 175.594 176.870 0.194 0.000 1.008 198 L CA -0.380 54.529 54.840 0.115 0.000 0.846 198 L CB 1.206 43.231 42.059 -0.056 0.000 1.220 198 L HN 0.424 nan 8.230 nan 0.000 0.423 199 D N 6.161 126.717 120.400 0.259 0.000 2.411 199 D HA 0.219 4.859 4.640 0.000 0.000 0.225 199 D C 1.381 177.844 176.300 0.272 0.000 1.156 199 D CA 0.173 54.344 54.000 0.285 0.000 0.874 199 D CB 1.344 42.323 40.800 0.297 0.000 1.034 199 D HN 0.562 nan 8.370 nan 0.000 0.502 200 I N 0.605 121.346 120.570 0.284 0.000 2.286 200 I HA -0.043 4.127 4.170 0.000 0.000 0.245 200 I C 0.869 177.309 176.117 0.539 0.000 1.104 200 I CA 0.726 62.235 61.300 0.349 0.000 1.397 200 I CB 0.445 38.599 38.000 0.257 0.000 1.072 200 I HN 0.330 nan 8.210 nan 0.000 0.417 201 W N 2.448 123.921 121.300 0.288 0.000 2.728 201 W HA 0.388 5.048 4.660 0.000 0.000 0.324 201 W C -1.340 175.408 176.519 0.382 0.000 1.012 201 W CA -0.473 57.103 57.345 0.384 0.000 1.279 201 W CB 1.346 31.098 29.460 0.486 0.000 1.289 201 W HN -0.061 nan 8.180 nan 0.000 0.418 202 E N 4.049 124.250 120.200 0.001 0.000 2.182 202 E HA 0.660 5.010 4.350 0.000 0.000 0.258 202 E C -0.574 175.895 176.600 -0.218 0.000 0.879 202 E CA -0.246 56.198 56.400 0.075 0.000 0.754 202 E CB 1.955 31.884 29.700 0.382 0.000 1.162 202 E HN 0.422 nan 8.360 nan 0.000 0.419 203 A N 3.375 126.044 122.820 -0.253 0.000 2.581 203 A HA 0.693 5.013 4.320 0.000 0.000 0.290 203 A C -1.401 176.170 177.584 -0.022 0.000 1.119 203 A CA -0.910 50.977 52.037 -0.249 0.000 0.670 203 A CB 1.518 20.197 19.000 -0.535 0.000 1.280 203 A HN 0.658 nan 8.150 nan 0.000 0.425 204 N N -1.818 116.909 118.700 0.044 0.000 3.278 204 N HA 0.422 5.162 4.740 0.000 0.000 0.307 204 N C 0.380 176.016 175.510 0.209 0.000 1.551 204 N CA 0.058 53.167 53.050 0.098 0.000 0.794 204 N CB 0.497 38.976 38.487 -0.013 0.000 1.770 204 N HN 0.657 nan 8.380 nan 0.000 0.612 205 S N -1.637 114.132 115.700 0.115 0.000 2.555 205 S HA 0.061 4.531 4.470 0.000 0.000 0.230 205 S C 0.823 175.320 174.600 -0.172 0.000 0.978 205 S CA 0.158 58.371 58.200 0.022 0.000 0.934 205 S CB -0.315 62.868 63.200 -0.028 0.000 0.766 205 S HN 0.470 nan 8.310 nan 0.000 0.533 206 R N 1.255 121.717 120.500 -0.064 0.000 2.335 206 R HA 0.592 4.932 4.340 0.000 0.000 0.210 206 R C 0.399 176.708 176.300 0.015 0.000 0.892 206 R CA 0.565 56.595 56.100 -0.117 0.000 1.048 206 R CB -0.244 30.004 30.300 -0.087 0.000 1.067 206 R HN 0.468 nan 8.270 nan 0.000 0.524 207 A N 0.086 123.029 122.820 0.204 0.000 2.594 207 A HA 0.626 4.946 4.320 0.000 0.000 0.296 207 A C -1.003 176.620 177.584 0.065 0.000 1.056 207 A CA -0.508 51.648 52.037 0.197 0.000 0.693 207 A CB 1.292 20.304 19.000 0.020 0.000 1.278 207 A HN 0.029 nan 8.150 nan 0.000 0.408 208 T N 0.329 114.821 114.554 -0.104 0.000 2.916 208 T HA 0.788 5.138 4.350 0.000 0.000 0.292 208 T C -0.995 173.693 174.700 -0.019 0.000 1.055 208 T CA -0.374 61.524 62.100 -0.337 0.000 1.009 208 T CB 1.510 69.945 68.868 -0.722 0.000 1.118 208 T HN 0.884 nan 8.240 nan 0.000 0.497 209 H N -0.316 118.672 119.070 -0.136 0.000 2.894 209 H HA 0.689 5.245 4.556 -0.000 0.000 0.367 209 H C -1.616 173.795 175.328 0.139 0.000 1.144 209 H CA -0.667 55.432 56.048 0.085 0.000 1.180 209 H CB 0.954 30.850 29.762 0.224 0.000 1.758 209 H HN 0.542 nan 8.280 nan 0.000 0.541 210 I N 3.025 123.505 120.570 -0.149 0.000 2.474 210 I HA 0.712 4.882 4.170 0.000 0.000 0.294 210 I C -0.888 175.123 176.117 -0.176 0.000 1.005 210 I CA -0.624 60.665 61.300 -0.017 0.000 1.113 210 I CB 1.927 39.958 38.000 0.052 0.000 1.289 210 I HN 0.737 nan 8.210 nan 0.000 0.436 211 A N 7.325 130.141 122.820 -0.006 0.000 2.500 211 A HA 0.625 4.945 4.320 0.000 0.000 0.288 211 A C -2.987 174.581 177.584 -0.028 0.000 1.045 211 A CA -1.139 50.846 52.037 -0.086 0.000 0.830 211 A CB 1.135 20.052 19.000 -0.138 0.000 1.337 211 A HN 0.308 nan 8.150 nan 0.000 0.400 212 P HA 0.290 nan 4.420 nan 0.000 0.276 212 P C -1.008 176.319 177.300 0.045 0.000 1.243 212 P CA 0.449 63.608 63.100 0.097 0.000 0.768 212 P CB 0.300 32.140 31.700 0.234 0.000 0.856 213 H N 4.388 123.547 119.070 0.148 0.000 2.792 213 H HA 0.274 4.830 4.556 0.000 0.000 0.298 213 H C -2.231 173.129 175.328 0.054 0.000 1.042 213 H CA -1.978 54.144 56.048 0.123 0.000 1.300 213 H CB 1.563 31.355 29.762 0.049 0.000 1.431 213 H HN 0.333 nan 8.280 nan 0.000 0.496 214 P HA 0.148 nan 4.420 nan 0.000 0.277 214 P C -0.231 177.054 177.300 -0.024 0.000 1.240 214 P CA -0.274 62.814 63.100 -0.019 0.000 0.798 214 P CB 1.165 32.754 31.700 -0.185 0.000 0.979 215 c N 0.960 119.526 118.600 -0.057 0.000 2.712 215 c HA 0.325 4.895 4.570 0.000 0.000 0.308 215 c C 1.941 175.965 174.090 -0.109 0.000 1.201 215 c CA -0.124 56.157 56.329 -0.080 0.000 1.554 215 c CB 1.420 43.879 42.510 -0.085 0.000 2.117 215 c HN 0.663 nan 8.230 nan 0.000 0.480 216 S N 0.299 115.920 115.700 -0.132 0.000 2.561 216 S HA 0.034 4.504 4.470 0.000 0.000 0.225 216 S C 0.289 174.785 174.600 -0.173 0.000 0.977 216 S CA 0.705 58.821 58.200 -0.141 0.000 0.926 216 S CB -0.201 62.917 63.200 -0.137 0.000 0.769 216 S HN 0.711 nan 8.310 nan 0.000 0.533 217 K N 2.643 122.911 120.400 -0.220 0.000 2.323 217 K HA 0.529 4.849 4.320 0.000 0.000 0.259 217 K C -3.116 173.413 176.600 -0.118 0.000 0.947 217 K CA -2.614 53.530 56.287 -0.238 0.000 0.819 217 K CB 1.180 33.373 32.500 -0.513 0.000 1.109 217 K HN 0.078 nan 8.250 nan 0.000 0.429 218 P HA 0.079 nan 4.420 nan 0.000 0.269 218 P C 0.656 177.957 177.300 0.002 0.000 1.209 218 P CA 0.355 63.439 63.100 -0.028 0.000 0.776 218 P CB 0.467 32.159 31.700 -0.013 0.000 0.876 219 G N 1.499 110.295 108.800 -0.007 0.000 2.622 219 G HA2 -0.287 3.673 3.960 0.000 0.000 0.272 219 G HA3 -0.287 3.673 3.960 0.000 0.000 0.272 219 G C -0.569 174.340 174.900 0.014 0.000 1.308 219 G CA -0.276 44.823 45.100 -0.001 0.000 0.919 219 G HN 0.723 nan 8.290 nan 0.000 0.565 220 L N 0.238 121.470 121.223 0.014 0.000 2.360 220 L HA 0.612 4.952 4.340 0.000 0.000 0.276 220 L C -0.317 176.607 176.870 0.090 0.000 1.121 220 L CA -0.774 54.077 54.840 0.019 0.000 0.845 220 L CB 0.389 42.441 42.059 -0.013 0.000 1.143 220 L HN 0.665 nan 8.230 nan 0.000 0.452 221 Y N 4.088 124.356 120.300 -0.054 0.000 2.346 221 Y HA 0.510 5.060 4.550 0.000 0.000 0.332 221 Y C 0.313 176.186 175.900 -0.044 0.000 0.985 221 Y CA -0.911 57.162 58.100 -0.044 0.000 1.112 221 Y CB 1.748 40.182 38.460 -0.044 0.000 1.170 221 Y HN 0.585 nan 8.280 nan 0.000 0.447 222 G N 5.571 114.143 108.800 -0.381 0.000 2.439 222 G HA2 0.350 4.310 3.960 0.000 0.000 0.298 222 G HA3 0.350 4.310 3.960 0.000 0.000 0.298 222 G C 0.082 174.783 174.900 -0.331 0.000 1.044 222 G CA -0.229 44.706 45.100 -0.274 0.000 1.168 222 G HN 0.978 nan 8.290 nan 0.000 0.433 223 c N 1.650 120.235 118.600 -0.026 0.000 2.580 223 c HA 0.884 5.454 4.570 0.000 0.000 0.371 223 c C 0.570 174.668 174.090 0.014 0.000 1.308 223 c CA -0.704 55.696 56.329 0.119 0.000 2.428 223 c CB 0.912 43.522 42.510 0.166 0.000 2.529 223 c HN 0.588 nan 8.230 nan 0.000 0.657 224 T N 1.070 115.652 114.554 0.046 0.000 2.916 224 T HA 0.673 5.023 4.350 0.000 0.000 0.298 224 T C 0.675 175.387 174.700 0.020 0.000 1.031 224 T CA 0.854 62.959 62.100 0.008 0.000 0.993 224 T CB 1.188 70.050 68.868 -0.010 0.000 1.045 224 T HN 2.086 nan 8.240 nan 0.000 0.454 225 G N 3.118 111.921 108.800 0.005 0.000 2.651 225 G HA2 -0.328 3.632 3.960 0.000 0.000 0.315 225 G HA3 -0.328 3.632 3.960 0.000 0.000 0.315 225 G C 0.700 175.606 174.900 0.010 0.000 1.258 225 G CA 0.778 45.882 45.100 0.006 0.000 1.002 225 G HN 0.717 nan 8.290 nan 0.000 0.551 226 D N 1.338 121.744 120.400 0.010 0.000 2.265 226 D HA -0.035 4.605 4.640 0.000 0.000 0.208 226 D C 2.312 178.618 176.300 0.010 0.000 0.977 226 D CA 1.364 55.369 54.000 0.008 0.000 0.871 226 D CB -0.261 40.543 40.800 0.005 0.000 0.925 226 D HN 0.726 nan 8.370 nan 0.000 0.485 227 E N -0.179 120.036 120.200 0.026 0.000 2.160 227 E HA -0.148 4.202 4.350 0.000 0.000 0.195 227 E C 1.995 178.607 176.600 0.021 0.000 0.991 227 E CA 0.719 57.139 56.400 0.034 0.000 0.810 227 E CB -0.052 29.712 29.700 0.107 0.000 0.742 227 E HN 0.331 nan 8.360 nan 0.000 0.466 228 c N 0.757 119.369 118.600 0.021 0.000 2.481 228 c HA 0.096 4.666 4.570 0.000 0.000 0.275 228 c C 1.645 175.729 174.090 -0.011 0.000 1.419 228 c CA -0.060 56.270 56.329 0.002 0.000 1.773 228 c CB -1.204 41.307 42.510 0.001 0.000 1.862 228 c HN 0.370 nan 8.230 nan 0.000 0.530 229 G N -0.019 108.778 108.800 -0.005 0.000 2.516 229 G HA2 0.309 4.270 3.960 0.000 0.000 0.276 229 G HA3 0.309 4.270 3.960 0.000 0.000 0.276 229 G C 1.082 175.977 174.900 -0.008 0.000 1.390 229 G CA 0.084 45.182 45.100 -0.003 0.000 1.050 229 G HN 0.265 nan 8.290 nan 0.000 0.519 230 S N -0.383 115.316 115.700 -0.001 0.000 2.359 230 S HA -0.133 4.337 4.470 0.000 0.000 0.224 230 S C 2.253 176.853 174.600 -0.001 0.000 1.035 230 S CA 1.771 59.973 58.200 0.002 0.000 1.018 230 S CB -0.261 62.944 63.200 0.008 0.000 0.876 230 S HN 0.650 nan 8.310 nan 0.000 0.448 231 S N 0.826 116.524 115.700 -0.003 0.000 2.618 231 S HA 0.446 4.916 4.470 0.000 0.000 0.242 231 S C 0.745 175.336 174.600 -0.016 0.000 0.972 231 S CA -0.315 57.880 58.200 -0.008 0.000 1.004 231 S CB 0.476 63.672 63.200 -0.005 0.000 0.778 231 S HN 0.444 nan 8.310 nan 0.000 0.459 232 G N 2.598 111.387 108.800 -0.019 0.000 2.666 232 G HA2 0.429 4.389 3.960 0.000 0.000 0.207 232 G HA3 0.429 4.389 3.960 0.000 0.000 0.207 232 G C 0.853 175.724 174.900 -0.050 0.000 1.481 232 G CA -0.292 44.791 45.100 -0.027 0.000 1.071 232 G HN 0.480 nan 8.290 nan 0.000 0.572 233 I N -2.399 118.128 120.570 -0.070 0.000 3.226 233 I HA 0.325 4.495 4.170 0.000 0.000 0.277 233 I C 0.293 176.351 176.117 -0.097 0.000 1.243 233 I CA -0.260 60.969 61.300 -0.119 0.000 1.459 233 I CB -0.372 37.494 38.000 -0.223 0.000 1.093 233 I HN 0.005 nan 8.210 nan 0.000 0.453 234 c N 1.089 119.650 118.600 -0.064 0.000 2.614 234 c HA 0.440 5.010 4.570 0.000 0.000 0.320 234 c C -0.117 173.969 174.090 -0.007 0.000 1.200 234 c CA -0.568 55.734 56.329 -0.044 0.000 1.700 234 c CB 1.370 43.844 42.510 -0.061 0.000 2.275 234 c HN 0.362 nan 8.230 nan 0.000 0.492 235 D N 1.275 121.701 120.400 0.043 0.000 2.453 235 D HA 0.160 4.800 4.640 0.000 0.000 0.223 235 D C 1.042 177.450 176.300 0.180 0.000 1.183 235 D CA 0.111 54.174 54.000 0.105 0.000 0.933 235 D CB 0.459 41.350 40.800 0.152 0.000 1.038 235 D HN 0.461 nan 8.370 nan 0.000 0.513 236 K N 2.303 122.753 120.400 0.084 0.000 2.057 236 K HA -0.124 4.196 4.320 0.000 0.000 0.207 236 K C 1.786 178.477 176.600 0.152 0.000 1.049 236 K CA 1.264 57.580 56.287 0.047 0.000 0.931 236 K CB -0.019 32.471 32.500 -0.015 0.000 0.714 236 K HN 0.396 nan 8.250 nan 0.000 0.440 237 A N 1.390 124.285 122.820 0.125 0.000 1.897 237 A HA 0.140 4.460 4.320 0.000 0.000 0.215 237 A C 1.156 178.761 177.584 0.035 0.000 1.181 237 A CA 1.323 53.405 52.037 0.076 0.000 0.620 237 A CB -0.778 18.239 19.000 0.028 0.000 0.821 237 A HN 0.457 nan 8.150 nan 0.000 0.443 238 G N -2.398 106.370 108.800 -0.052 0.000 2.795 238 G HA2 -0.067 3.893 3.960 0.000 0.000 0.664 238 G HA3 -0.067 3.893 3.960 0.000 0.000 0.664 238 G C -0.058 174.688 174.900 -0.258 0.000 1.381 238 G CA -0.205 44.613 45.100 -0.471 0.000 0.853 238 G HN 1.720 nan 8.290 nan 0.000 0.545 239 c N 2.458 120.824 118.600 -0.391 0.000 2.242 239 c HA 0.808 5.378 4.570 0.000 0.000 0.317 239 c C 1.161 175.119 174.090 -0.220 0.000 1.087 239 c CA 0.711 56.772 56.329 -0.447 0.000 1.535 239 c CB -0.901 40.950 42.510 -1.098 0.000 1.893 239 c HN 1.756 nan 8.230 nan 0.000 0.426 240 G N 3.972 112.722 108.800 -0.084 0.000 2.477 240 G HA2 0.554 4.514 3.960 0.000 0.000 0.304 240 G HA3 0.554 4.514 3.960 0.000 0.000 0.304 240 G C -1.274 173.657 174.900 0.052 0.000 1.175 240 G CA -0.327 44.695 45.100 -0.129 0.000 0.907 240 G HN 0.839 nan 8.290 nan 0.000 0.509 241 W N 2.188 123.307 121.300 -0.301 0.000 2.687 241 W HA 0.459 5.119 4.660 0.000 0.000 0.328 241 W C -1.580 174.825 176.519 -0.190 0.000 1.012 241 W CA -0.931 56.299 57.345 -0.193 0.000 1.262 241 W CB 1.757 31.047 29.460 -0.283 0.000 1.331 241 W HN 0.451 nan 8.180 nan 0.000 0.433 242 N N 3.550 122.126 118.700 -0.207 0.000 2.461 242 N HA 0.135 4.875 4.740 0.000 0.000 0.284 242 N C 0.497 175.845 175.510 -0.270 0.000 1.049 242 N CA -0.143 52.891 53.050 -0.028 0.000 0.889 242 N CB 0.800 39.393 38.487 0.178 0.000 1.365 242 N HN 0.529 nan 8.380 nan 0.000 0.499 243 H N 1.677 120.672 119.070 -0.125 0.000 2.426 243 H HA -0.045 4.511 4.556 -0.000 0.000 0.298 243 H C 1.057 176.337 175.328 -0.079 0.000 1.107 243 H CA 1.856 57.826 56.048 -0.130 0.000 1.298 243 H CB 0.488 30.267 29.762 0.029 0.000 1.377 243 H HN 0.550 nan 8.280 nan 0.000 0.519 244 N N 0.418 119.182 118.700 0.106 0.000 2.244 244 N HA -0.081 4.659 4.740 0.000 0.000 0.183 244 N C 1.509 177.015 175.510 -0.007 0.000 1.016 244 N CA 0.836 53.928 53.050 0.070 0.000 0.866 244 N CB -0.070 38.467 38.487 0.082 0.000 0.980 244 N HN 0.430 nan 8.380 nan 0.000 0.430 245 R N 0.648 121.114 120.500 -0.058 0.000 2.236 245 R HA 0.094 4.434 4.340 0.000 0.000 0.208 245 R C 1.033 177.246 176.300 -0.145 0.000 1.036 245 R CA 0.520 56.572 56.100 -0.080 0.000 1.001 245 R CB -0.140 30.125 30.300 -0.058 0.000 0.896 245 R HN 0.324 nan 8.270 nan 0.000 0.464 246 I N -2.169 118.261 120.570 -0.234 0.000 3.856 246 I HA 0.289 4.459 4.170 0.000 0.000 0.333 246 I C -0.153 175.892 176.117 -0.120 0.000 1.525 246 I CA -0.512 60.641 61.300 -0.246 0.000 1.173 246 I CB 0.059 37.755 38.000 -0.507 0.000 1.175 246 I HN -0.096 nan 8.210 nan 0.000 0.424 247 N N 1.032 119.697 118.700 -0.058 0.000 2.758 247 N HA -0.159 4.581 4.740 0.000 0.000 0.248 247 N C -0.779 174.753 175.510 0.037 0.000 1.076 247 N CA 0.861 53.909 53.050 -0.005 0.000 0.696 247 N CB -1.043 37.438 38.487 -0.011 0.000 0.979 247 N HN 0.331 nan 8.380 nan 0.000 0.550 248 V N 1.320 121.281 119.914 0.080 0.000 2.361 248 V HA 0.186 4.306 4.120 0.000 0.000 0.252 248 V C 1.561 177.769 176.094 0.189 0.000 0.986 248 V CA 0.157 62.545 62.300 0.147 0.000 1.033 248 V CB 0.479 32.433 31.823 0.219 0.000 1.282 248 V HN 0.510 nan 8.190 nan 0.000 0.514 249 T N -2.283 112.359 114.554 0.147 0.000 3.163 249 T HA -0.103 4.247 4.350 0.000 0.000 0.260 249 T C 0.951 175.796 174.700 0.242 0.000 1.156 249 T CA 1.093 63.299 62.100 0.177 0.000 1.072 249 T CB -0.239 68.702 68.868 0.121 0.000 0.937 249 T HN 0.692 nan 8.240 nan 0.000 0.528 250 D N -0.741 119.773 120.400 0.191 0.000 2.395 250 D HA 0.067 4.707 4.640 0.000 0.000 0.213 250 D C 1.241 177.675 176.300 0.223 0.000 1.110 250 D CA -0.588 53.496 54.000 0.140 0.000 0.835 250 D CB -0.468 40.297 40.800 -0.059 0.000 0.965 250 D HN 0.399 nan 8.370 nan 0.000 0.505 251 F N 1.162 121.170 119.950 0.096 0.000 2.128 251 F HA 0.059 4.586 4.527 0.000 0.000 0.295 251 F C 0.059 175.869 175.800 0.016 0.000 1.100 251 F CA 0.580 58.543 58.000 -0.060 0.000 1.260 251 F CB 0.186 38.939 39.000 -0.412 0.000 1.009 251 F HN -0.080 nan 8.300 nan 0.000 0.476 252 Y N 0.367 120.711 120.300 0.074 0.000 2.406 252 Y HA 0.581 5.131 4.550 -0.000 0.000 0.340 252 Y C -0.301 175.314 175.900 -0.475 0.000 0.975 252 Y CA -0.406 57.592 58.100 -0.170 0.000 1.056 252 Y CB 1.371 39.820 38.460 -0.019 0.000 1.210 252 Y HN 0.171 nan 8.280 nan 0.000 0.448 253 G N 4.478 112.478 108.800 -1.334 0.000 2.342 253 G HA2 0.298 4.258 3.960 0.000 0.000 0.297 253 G HA3 0.298 4.258 3.960 0.000 0.000 0.297 253 G C -1.943 172.303 174.900 -1.090 0.000 1.313 253 G CA -1.442 42.614 45.100 -1.741 0.000 0.830 253 G HN 0.652 nan 8.290 nan 0.000 0.506 254 R N 0.202 120.287 120.500 -0.691 0.000 2.267 254 R HA 0.588 4.928 4.340 0.000 0.000 0.319 254 R C 0.585 176.891 176.300 0.009 0.000 1.067 254 R CA 0.423 56.370 56.100 -0.255 0.000 0.936 254 R CB 0.736 30.945 30.300 -0.152 0.000 1.006 254 R HN 1.896 nan 8.270 nan 0.000 0.452 255 G N 1.871 110.684 108.800 0.022 0.000 2.434 255 G HA2 -0.181 3.779 3.960 0.000 0.000 0.671 255 G HA3 -0.181 3.779 3.960 0.000 0.000 0.671 255 G C -0.030 174.909 174.900 0.065 0.000 1.280 255 G CA -0.869 44.272 45.100 0.069 0.000 0.975 255 G HN 0.407 nan 8.290 nan 0.000 0.510 256 K N 0.408 120.814 120.400 0.010 0.000 2.432 256 K HA -0.029 4.291 4.320 0.000 0.000 0.196 256 K C 2.273 178.829 176.600 -0.074 0.000 1.038 256 K CA 1.462 57.732 56.287 -0.029 0.000 0.986 256 K CB 0.027 32.505 32.500 -0.037 0.000 0.782 256 K HN 0.731 nan 8.250 nan 0.000 0.485 257 Q N -0.194 119.531 119.800 -0.126 0.000 2.322 257 Q HA -0.012 4.328 4.340 0.000 0.000 0.203 257 Q C -0.578 175.114 176.000 -0.513 0.000 0.923 257 Q CA 0.208 55.825 55.803 -0.311 0.000 0.949 257 Q CB -0.081 28.430 28.738 -0.377 0.000 1.039 257 Q HN 0.155 nan 8.270 nan 0.000 0.496 258 Y N -0.136 120.076 120.300 -0.147 0.000 2.499 258 Y HA 0.337 4.887 4.550 -0.000 0.000 0.347 258 Y C 1.002 176.743 175.900 -0.265 0.000 0.987 258 Y CA -1.077 56.904 58.100 -0.199 0.000 1.044 258 Y CB 1.968 40.290 38.460 -0.230 0.000 1.245 258 Y HN -0.235 nan 8.280 nan 0.000 0.461 259 K N 0.618 120.886 120.400 -0.221 0.000 2.057 259 K HA 0.022 4.342 4.320 0.000 0.000 0.207 259 K C -0.291 176.041 176.600 -0.447 0.000 1.049 259 K CA 1.042 57.091 56.287 -0.396 0.000 0.931 259 K CB 0.102 32.212 32.500 -0.650 0.000 0.714 259 K HN 0.272 nan 8.250 nan 0.000 0.440 260 V N 2.082 121.655 119.914 -0.569 0.000 2.398 260 V HA 0.079 4.199 4.120 0.000 0.000 0.286 260 V C -0.810 175.041 176.094 -0.404 0.000 1.026 260 V CA -0.968 61.022 62.300 -0.517 0.000 0.868 260 V CB 1.438 32.818 31.823 -0.739 0.000 0.982 260 V HN 0.108 nan 8.190 nan 0.000 0.443 261 D N 3.205 123.428 120.400 -0.296 0.000 2.380 261 D HA 0.160 4.800 4.640 0.000 0.000 0.230 261 D C 1.324 177.512 176.300 -0.187 0.000 1.154 261 D CA 0.084 53.955 54.000 -0.216 0.000 0.859 261 D CB 1.586 42.332 40.800 -0.091 0.000 1.045 261 D HN 0.579 nan 8.370 nan 0.000 0.495 262 S N 1.549 117.056 115.700 -0.323 0.000 2.547 262 S HA -0.160 4.310 4.470 0.000 0.000 0.235 262 S C 1.578 176.198 174.600 0.034 0.000 0.980 262 S CA 1.160 59.285 58.200 -0.125 0.000 0.941 262 S CB -0.528 62.363 63.200 -0.516 0.000 0.763 262 S HN 0.510 nan 8.310 nan 0.000 0.532 263 T N -1.514 113.031 114.554 -0.015 0.000 3.100 263 T HA 0.338 4.688 4.350 0.000 0.000 0.253 263 T C 0.611 175.348 174.700 0.062 0.000 1.118 263 T CA -0.396 61.715 62.100 0.019 0.000 1.058 263 T CB -0.070 68.792 68.868 -0.009 0.000 0.953 263 T HN 0.365 nan 8.240 nan 0.000 0.515 264 R N 0.257 120.822 120.500 0.109 0.000 2.888 264 R HA 0.555 4.895 4.340 0.000 0.000 0.266 264 R C -0.590 175.850 176.300 0.233 0.000 1.020 264 R CA -0.997 55.177 56.100 0.124 0.000 0.963 264 R CB 1.354 31.705 30.300 0.085 0.000 1.197 264 R HN 0.031 nan 8.270 nan 0.000 0.481 265 K N 1.726 122.213 120.400 0.145 0.000 2.414 265 K HA 0.127 4.447 4.320 0.000 0.000 0.272 265 K C -1.010 175.732 176.600 0.235 0.000 0.993 265 K CA 0.559 56.907 56.287 0.101 0.000 0.964 265 K CB 0.324 32.839 32.500 0.024 0.000 0.925 265 K HN 0.438 nan 8.250 nan 0.000 0.487 266 F N -1.598 118.360 119.950 0.013 0.000 2.713 266 F HA 0.335 4.862 4.527 0.000 0.000 0.311 266 F C -0.977 174.790 175.800 -0.056 0.000 1.141 266 F CA -1.103 56.908 58.000 0.018 0.000 0.939 266 F CB 1.095 40.146 39.000 0.085 0.000 1.325 266 F HN 0.182 nan 8.300 nan 0.000 0.453 267 T N 1.888 116.505 114.554 0.104 0.000 2.837 267 T HA 0.633 4.983 4.350 0.000 0.000 0.285 267 T C -0.828 173.839 174.700 -0.055 0.000 0.984 267 T CA -0.559 61.472 62.100 -0.116 0.000 1.049 267 T CB 1.619 70.446 68.868 -0.068 0.000 0.947 267 T HN 0.560 nan 8.240 nan 0.000 0.472 268 V N 3.683 123.305 119.914 -0.486 0.000 2.357 268 V HA 0.442 4.562 4.120 0.000 0.000 0.284 268 V C 0.207 176.010 176.094 -0.484 0.000 1.018 268 V CA -0.648 61.321 62.300 -0.551 0.000 0.841 268 V CB 1.587 32.843 31.823 -0.945 0.000 0.991 268 V HN 0.947 nan 8.190 nan 0.000 0.437 269 T N 3.798 118.060 114.554 -0.487 0.000 2.807 269 T HA 0.553 4.903 4.350 0.000 0.000 0.279 269 T C -0.180 174.264 174.700 -0.426 0.000 0.993 269 T CA -0.363 61.461 62.100 -0.460 0.000 0.970 269 T CB 1.406 69.819 68.868 -0.759 0.000 0.950 269 T HN 0.666 nan 8.240 nan 0.000 0.441 270 S N 3.258 118.811 115.700 -0.244 0.000 2.513 270 S HA 0.547 5.017 4.470 0.000 0.000 0.299 270 S C -0.810 173.416 174.600 -0.622 0.000 1.087 270 S CA -1.033 56.942 58.200 -0.375 0.000 1.012 270 S CB 1.787 64.862 63.200 -0.208 0.000 1.044 270 S HN 0.645 nan 8.310 nan 0.000 0.485 271 Q N 1.479 120.840 119.800 -0.731 0.000 2.303 271 Q HA 0.381 4.721 4.340 0.000 0.000 0.267 271 Q C -1.618 174.017 176.000 -0.607 0.000 1.011 271 Q CA -0.289 55.168 55.803 -0.577 0.000 0.740 271 Q CB 1.298 29.867 28.738 -0.282 0.000 1.250 271 Q HN 0.602 nan 8.270 nan 0.000 0.458 272 F N 1.812 121.786 119.950 0.039 0.000 2.377 272 F HA 0.256 4.783 4.527 -0.000 0.000 0.360 272 F C 0.194 176.005 175.800 0.018 0.000 1.147 272 F CA -0.827 57.196 58.000 0.038 0.000 1.170 272 F CB 0.415 39.440 39.000 0.041 0.000 1.339 272 F HN 0.164 nan 8.300 nan 0.000 0.552 273 V N 3.350 123.324 119.914 0.101 0.000 2.498 273 V HA 0.655 4.775 4.120 0.000 0.000 0.279 273 V C 0.456 176.581 176.094 0.052 0.000 1.048 273 V CA -0.638 61.678 62.300 0.026 0.000 0.967 273 V CB 0.962 32.747 31.823 -0.065 0.000 0.988 273 V HN 0.820 nan 8.190 nan 0.000 0.473 274 A N 4.483 127.323 122.820 0.034 0.000 2.337 274 A HA 0.774 5.094 4.320 0.000 0.000 0.331 274 A C 0.060 177.654 177.584 0.016 0.000 1.137 274 A CA -0.834 51.224 52.037 0.035 0.000 0.807 274 A CB 0.908 19.932 19.000 0.039 0.000 1.250 274 A HN 0.915 nan 8.150 nan 0.000 0.468 275 N N 0.882 119.594 118.700 0.020 0.000 2.374 275 N HA 0.159 4.899 4.740 0.000 0.000 0.284 275 N C 0.539 176.055 175.510 0.010 0.000 1.280 275 N CA -0.392 52.666 53.050 0.013 0.000 0.963 275 N CB 0.126 38.625 38.487 0.019 0.000 1.141 275 N HN 0.339 nan 8.380 nan 0.000 0.565 276 K N -0.288 120.118 120.400 0.009 0.000 2.032 276 K HA -0.127 4.193 4.320 0.000 0.000 0.209 276 K C 1.591 178.196 176.600 0.008 0.000 1.048 276 K CA 1.335 57.626 56.287 0.007 0.000 0.927 276 K CB -0.562 31.942 32.500 0.006 0.000 0.712 276 K HN 0.637 nan 8.250 nan 0.000 0.441 277 Q N -0.549 119.257 119.800 0.009 0.000 2.541 277 Q HA -0.046 4.294 4.340 0.000 0.000 0.215 277 Q C 0.468 176.474 176.000 0.010 0.000 0.977 277 Q CA 0.757 56.565 55.803 0.009 0.000 0.934 277 Q CB 0.056 28.800 28.738 0.009 0.000 0.988 277 Q HN 0.578 nan 8.270 nan 0.000 0.521 278 G N 1.119 109.927 108.800 0.013 0.000 2.179 278 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 278 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 278 G C -0.287 174.626 174.900 0.023 0.000 0.977 278 G CA 0.233 45.343 45.100 0.017 0.000 0.641 278 G HN 0.340 nan 8.290 nan 0.000 0.533 279 D N 0.069 120.482 120.400 0.022 0.000 2.345 279 D HA 0.412 5.052 4.640 0.000 0.000 0.247 279 D C 0.768 177.092 176.300 0.040 0.000 1.108 279 D CA -0.423 53.592 54.000 0.026 0.000 0.894 279 D CB 1.438 42.251 40.800 0.022 0.000 1.203 279 D HN 0.258 nan 8.370 nan 0.000 0.430 280 L N 2.626 123.878 121.223 0.048 0.000 2.462 280 L HA 0.085 4.425 4.340 0.000 0.000 0.272 280 L C 0.901 177.818 176.870 0.079 0.000 1.166 280 L CA 0.455 55.339 54.840 0.075 0.000 0.880 280 L CB 0.185 42.294 42.059 0.084 0.000 1.142 280 L HN 0.449 nan 8.230 nan 0.000 0.473 281 I N 0.664 121.282 120.570 0.081 0.000 4.124 281 I HA 0.363 4.533 4.170 0.000 0.000 0.311 281 I C -0.233 175.942 176.117 0.098 0.000 1.259 281 I CA -0.156 61.193 61.300 0.082 0.000 1.315 281 I CB 0.107 38.142 38.000 0.059 0.000 1.223 281 I HN 0.572 nan 8.210 nan 0.000 0.441 282 E N 1.986 122.230 120.200 0.073 0.000 2.343 282 E HA 0.590 4.940 4.350 0.000 0.000 0.278 282 E C -1.599 175.039 176.600 0.063 0.000 0.910 282 E CA -0.912 55.507 56.400 0.032 0.000 0.757 282 E CB 2.551 32.127 29.700 -0.207 0.000 1.218 282 E HN -0.022 nan 8.360 nan 0.000 0.435 283 L N 2.992 124.229 121.223 0.024 0.000 2.280 283 L HA 0.336 4.676 4.340 0.000 0.000 0.287 283 L C -0.144 176.607 176.870 -0.198 0.000 1.023 283 L CA -0.325 54.527 54.840 0.020 0.000 0.819 283 L CB 0.804 42.934 42.059 0.119 0.000 1.212 283 L HN 0.487 nan 8.230 nan 0.000 0.420 284 H N 2.579 121.494 119.070 -0.258 0.000 2.479 284 H HA 0.663 5.219 4.556 0.000 0.000 0.335 284 H C -0.536 174.616 175.328 -0.294 0.000 1.142 284 H CA -0.898 55.000 56.048 -0.251 0.000 1.234 284 H CB 2.416 32.041 29.762 -0.229 0.000 1.503 284 H HN 0.351 nan 8.280 nan 0.000 0.510 285 R N 1.764 122.159 120.500 -0.175 0.000 2.673 285 R HA 0.261 4.601 4.340 0.000 0.000 0.281 285 R C -1.579 174.657 176.300 -0.106 0.000 0.991 285 R CA -0.659 55.303 56.100 -0.230 0.000 0.896 285 R CB 1.249 31.397 30.300 -0.253 0.000 1.201 285 R HN 0.970 nan 8.270 nan 0.000 0.457 286 H N 1.594 120.519 119.070 -0.242 0.000 3.079 286 H HA 0.364 4.920 4.556 -0.000 0.000 0.356 286 H C -1.538 173.628 175.328 -0.269 0.000 1.221 286 H CA -0.667 55.319 56.048 -0.103 0.000 1.185 286 H CB 0.975 30.741 29.762 0.006 0.000 1.882 286 H HN 0.505 nan 8.280 nan 0.000 0.543 287 Y N 1.130 121.667 120.300 0.395 0.000 2.602 287 Y HA 0.617 5.167 4.550 0.000 0.000 0.330 287 Y C 0.215 176.277 175.900 0.271 0.000 1.114 287 Y CA -1.095 57.178 58.100 0.289 0.000 1.182 287 Y CB 2.021 40.638 38.460 0.261 0.000 1.305 287 Y HN 0.483 nan 8.280 nan 0.000 0.502 288 I N 1.639 122.422 120.570 0.356 0.000 2.497 288 I HA 0.327 4.497 4.170 0.000 0.000 0.284 288 I C -1.228 175.014 176.117 0.208 0.000 1.060 288 I CA -0.506 60.928 61.300 0.223 0.000 1.071 288 I CB 1.968 40.056 38.000 0.147 0.000 1.216 288 I HN 0.495 nan 8.210 nan 0.000 0.442 289 Q N 5.178 125.066 119.800 0.147 0.000 2.305 289 Q HA 0.293 4.633 4.340 0.000 0.000 0.271 289 Q C -0.950 175.087 176.000 0.062 0.000 1.046 289 Q CA -0.428 55.445 55.803 0.117 0.000 0.798 289 Q CB 1.651 30.437 28.738 0.081 0.000 1.286 289 Q HN 0.607 nan 8.270 nan 0.000 0.435 290 D N 2.886 123.318 120.400 0.053 0.000 2.945 290 D HA -0.202 4.438 4.640 0.000 0.000 0.225 290 D C -0.660 175.655 176.300 0.024 0.000 1.158 290 D CA 1.369 55.387 54.000 0.030 0.000 0.805 290 D CB -0.953 39.857 40.800 0.017 0.000 1.098 290 D HN 0.879 nan 8.370 nan 0.000 0.426 291 N N -1.239 117.479 118.700 0.030 0.000 2.818 291 N HA -0.205 4.535 4.740 0.000 0.000 0.250 291 N C -0.534 174.988 175.510 0.020 0.000 1.108 291 N CA 1.372 54.434 53.050 0.020 0.000 0.745 291 N CB -0.635 37.858 38.487 0.009 0.000 1.104 291 N HN 0.449 nan 8.380 nan 0.000 0.557 292 K N -0.228 120.192 120.400 0.032 0.000 2.507 292 K HA 0.509 4.829 4.320 0.000 0.000 0.252 292 K C -0.710 175.919 176.600 0.049 0.000 0.943 292 K CA -0.602 55.702 56.287 0.027 0.000 0.808 292 K CB 1.785 34.296 32.500 0.019 0.000 1.142 292 K HN -0.064 nan 8.250 nan 0.000 0.426 293 V N 5.625 125.554 119.914 0.025 0.000 2.446 293 V HA 0.089 4.209 4.120 0.000 0.000 0.276 293 V C -0.073 176.065 176.094 0.074 0.000 1.030 293 V CA -0.088 62.227 62.300 0.024 0.000 1.033 293 V CB 0.022 31.785 31.823 -0.100 0.000 0.993 293 V HN 0.542 nan 8.190 nan 0.000 0.477 294 I N 5.510 126.184 120.570 0.173 0.000 2.291 294 I HA 0.299 4.469 4.170 0.000 0.000 0.290 294 I C 0.533 176.862 176.117 0.353 0.000 1.050 294 I CA -0.173 61.251 61.300 0.206 0.000 1.245 294 I CB 0.754 38.846 38.000 0.153 0.000 1.405 294 I HN 0.465 nan 8.210 nan 0.000 0.478 295 E N 3.605 123.976 120.200 0.285 0.000 2.404 295 E HA 0.206 4.556 4.350 0.000 0.000 0.261 295 E C 0.087 176.975 176.600 0.481 0.000 1.074 295 E CA -0.053 56.534 56.400 0.311 0.000 0.917 295 E CB 0.787 30.604 29.700 0.196 0.000 0.965 295 E HN 0.471 nan 8.360 nan 0.000 0.433 296 S N 0.356 116.279 115.700 0.371 0.000 2.589 296 S HA 0.339 4.809 4.470 0.000 0.000 0.265 296 S C -0.047 174.720 174.600 0.278 0.000 1.342 296 S CA -0.343 58.016 58.200 0.266 0.000 1.005 296 S CB 0.742 63.967 63.200 0.042 0.000 0.909 296 S HN 0.549 nan 8.310 nan 0.000 0.555 297 A N 1.708 124.745 122.820 0.362 0.000 2.312 297 A HA 0.625 4.945 4.320 0.000 0.000 0.328 297 A C -0.019 177.755 177.584 0.316 0.000 1.158 297 A CA -0.668 51.564 52.037 0.326 0.000 0.821 297 A CB 0.398 19.602 19.000 0.339 0.000 1.170 297 A HN 0.597 nan 8.150 nan 0.000 0.490 298 V N 1.521 121.561 119.914 0.210 0.000 3.139 298 V HA 0.015 4.135 4.120 0.000 0.000 0.307 298 V C 0.840 177.021 176.094 0.145 0.000 1.095 298 V CA -0.142 62.255 62.300 0.162 0.000 1.160 298 V CB 1.137 33.019 31.823 0.098 0.000 1.003 298 V HN 0.614 nan 8.190 nan 0.000 0.489 299 V N 3.185 123.161 119.914 0.103 0.000 2.599 299 V HA 0.020 4.140 4.120 0.000 0.000 0.300 299 V C 0.852 176.950 176.094 0.005 0.000 1.034 299 V CA 0.408 62.705 62.300 -0.005 0.000 1.115 299 V CB 0.702 32.536 31.823 0.018 0.000 0.934 299 V HN 0.953 nan 8.190 nan 0.000 0.485 300 N N 4.335 123.023 118.700 -0.019 0.000 2.480 300 N HA 0.322 5.062 4.740 0.000 0.000 0.281 300 N C -0.589 174.913 175.510 -0.013 0.000 1.381 300 N CA -0.293 52.758 53.050 0.003 0.000 0.903 300 N CB 0.119 38.621 38.487 0.024 0.000 1.274 300 N HN 0.701 nan 8.380 nan 0.000 0.505 301 I N -2.626 117.928 120.570 -0.026 0.000 2.969 301 I HA 0.633 4.803 4.170 0.000 0.000 0.307 301 I C -0.081 176.022 176.117 -0.022 0.000 1.149 301 I CA -1.231 60.052 61.300 -0.029 0.000 1.008 301 I CB 1.933 39.904 38.000 -0.047 0.000 1.232 301 I HN -0.033 nan 8.210 nan 0.000 0.435 302 S N 2.450 118.138 115.700 -0.020 0.000 2.584 302 S HA 0.863 5.333 4.470 0.000 0.000 0.273 302 S C 0.435 175.020 174.600 -0.026 0.000 1.311 302 S CA 0.457 58.648 58.200 -0.016 0.000 1.034 302 S CB 1.084 64.278 63.200 -0.011 0.000 0.939 302 S HN 1.698 nan 8.310 nan 0.000 0.513 303 G N 2.416 111.203 108.800 -0.023 0.000 2.083 303 G HA2 -0.019 3.941 3.960 0.000 0.000 0.199 303 G HA3 -0.019 3.941 3.960 0.000 0.000 0.199 303 G C -2.773 172.110 174.900 -0.029 0.000 2.367 303 G CA -0.286 44.793 45.100 -0.035 0.000 1.555 303 G HN 0.779 nan 8.290 nan 0.000 0.490 304 P HA 0.369 nan 4.420 nan 0.000 0.269 304 P C -2.432 174.891 177.300 0.039 0.000 1.217 304 P CA -0.713 62.389 63.100 0.004 0.000 0.783 304 P CB 0.066 31.798 31.700 0.052 0.000 0.898 305 P HA 0.045 nan 4.420 nan 0.000 0.269 305 P C -0.465 176.845 177.300 0.016 0.000 1.215 305 P CA 0.070 63.189 63.100 0.031 0.000 0.780 305 P CB 0.203 31.916 31.700 0.022 0.000 0.898 306 K N 3.548 123.950 120.400 0.004 0.000 2.155 306 K HA 0.242 4.562 4.320 0.000 0.000 0.240 306 K C 0.533 177.108 176.600 -0.042 0.000 1.193 306 K CA 0.100 56.389 56.287 0.003 0.000 1.104 306 K CB -1.069 31.441 32.500 0.017 0.000 1.558 306 K HN 0.527 nan 8.250 nan 0.000 0.313 307 I N -1.551 118.949 120.570 -0.115 0.000 3.294 307 I HA 0.437 4.607 4.170 0.000 0.000 0.311 307 I C 0.399 176.374 176.117 -0.236 0.000 1.111 307 I CA -1.072 60.029 61.300 -0.331 0.000 0.976 307 I CB 1.836 39.289 38.000 -0.911 0.000 1.260 307 I HN 0.052 nan 8.210 nan 0.000 0.474 308 N N 1.256 119.729 118.700 -0.379 0.000 2.338 308 N HA 0.234 4.974 4.740 0.000 0.000 0.251 308 N C -0.887 174.123 175.510 -0.834 0.000 1.199 308 N CA -0.365 52.491 53.050 -0.324 0.000 0.879 308 N CB 0.079 38.543 38.487 -0.039 0.000 1.159 308 N HN 0.694 nan 8.380 nan 0.000 0.514 309 F N -1.623 117.787 119.950 -0.900 0.000 2.685 309 F HA 0.662 5.189 4.527 0.000 0.000 0.315 309 F C -0.898 174.412 175.800 -0.818 0.000 1.126 309 F CA -1.758 55.629 58.000 -1.023 0.000 0.950 309 F CB 0.710 39.074 39.000 -1.060 0.000 1.360 309 F HN -0.255 nan 8.300 nan 0.000 0.469 310 I N 2.925 123.312 120.570 -0.306 0.000 2.396 310 I HA 0.398 4.568 4.170 0.000 0.000 0.292 310 I C -0.641 175.584 176.117 0.180 0.000 0.999 310 I CA -0.308 60.915 61.300 -0.128 0.000 1.310 310 I CB 1.276 39.235 38.000 -0.069 0.000 1.404 310 I HN 0.812 nan 8.210 nan 0.000 0.496 311 N N 2.644 121.487 118.700 0.238 0.000 3.020 311 N HA 0.180 4.920 4.740 0.000 0.000 0.248 311 N C -0.333 175.341 175.510 0.274 0.000 1.480 311 N CA -0.690 52.529 53.050 0.281 0.000 0.874 311 N CB 0.727 39.435 38.487 0.368 0.000 1.433 311 N HN 0.285 nan 8.380 nan 0.000 0.530 312 D N 0.129 120.676 120.400 0.244 0.000 2.144 312 D HA -0.087 4.553 4.640 0.000 0.000 0.200 312 D C 1.275 177.679 176.300 0.174 0.000 0.978 312 D CA 1.266 55.405 54.000 0.231 0.000 0.833 312 D CB 0.133 41.043 40.800 0.183 0.000 0.961 312 D HN 0.648 nan 8.370 nan 0.000 0.470 313 K N -0.502 119.995 120.400 0.161 0.000 2.057 313 K HA -0.198 4.122 4.320 0.000 0.000 0.207 313 K C 2.224 178.893 176.600 0.115 0.000 1.049 313 K CA 0.876 57.233 56.287 0.117 0.000 0.931 313 K CB -0.196 32.370 32.500 0.110 0.000 0.714 313 K HN 0.133 nan 8.250 nan 0.000 0.440 314 Y N 0.706 121.023 120.300 0.029 0.000 2.145 314 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 314 Y C 2.135 178.029 175.900 -0.010 0.000 1.145 314 Y CA 1.657 59.760 58.100 0.004 0.000 1.148 314 Y CB -0.532 37.937 38.460 0.014 0.000 0.981 314 Y HN 0.129 nan 8.280 nan 0.000 0.507 315 c N 0.700 119.291 118.600 -0.015 0.000 2.429 315 c HA -0.140 4.430 4.570 0.000 0.000 0.277 315 c C 3.079 177.087 174.090 -0.135 0.000 1.262 315 c CA 1.191 57.417 56.329 -0.172 0.000 1.733 315 c CB -1.830 40.615 42.510 -0.109 0.000 2.010 315 c HN 0.758 nan 8.230 nan 0.000 0.483 316 A N 0.557 123.361 122.820 -0.027 0.000 1.902 316 A HA 0.058 4.378 4.320 0.000 0.000 0.217 316 A C 2.357 179.897 177.584 -0.075 0.000 1.181 316 A CA 2.071 54.099 52.037 -0.014 0.000 0.623 316 A CB -0.886 18.128 19.000 0.024 0.000 0.818 316 A HN 0.587 nan 8.150 nan 0.000 0.443 317 A N -0.451 122.301 122.820 -0.113 0.000 2.015 317 A HA -0.011 4.309 4.320 0.000 0.000 0.219 317 A C 2.080 179.540 177.584 -0.207 0.000 1.163 317 A CA 2.031 53.987 52.037 -0.134 0.000 0.646 317 A CB -0.995 17.936 19.000 -0.115 0.000 0.806 317 A HN 0.743 nan 8.150 nan 0.000 0.448 318 T N -4.085 110.270 114.554 -0.331 0.000 3.163 318 T HA 0.429 4.779 4.350 0.000 0.000 0.252 318 T C 1.114 175.692 174.700 -0.202 0.000 1.056 318 T CA 0.779 62.676 62.100 -0.338 0.000 0.947 318 T CB -0.077 68.425 68.868 -0.610 0.000 1.016 318 T HN 1.611 nan 8.240 nan 0.000 0.554 319 G N 1.108 109.825 108.800 -0.138 0.000 2.182 319 G HA2 -0.061 3.899 3.960 0.000 0.000 0.248 319 G HA3 -0.061 3.899 3.960 0.000 0.000 0.248 319 G C 0.300 175.165 174.900 -0.059 0.000 1.042 319 G CA -0.302 44.751 45.100 -0.079 0.000 0.775 319 G HN 1.192 nan 8.290 nan 0.000 0.501 320 A N 0.174 122.954 122.820 -0.066 0.000 3.126 320 A HA 0.541 4.861 4.320 0.000 0.000 0.268 320 A C 1.557 179.180 177.584 0.064 0.000 1.605 320 A CA 0.440 52.464 52.037 -0.021 0.000 1.305 320 A CB -0.204 18.735 19.000 -0.101 0.000 1.160 320 A HN 0.363 nan 8.150 nan 0.000 0.609 321 N N 0.888 119.612 118.700 0.039 0.000 2.084 321 N HA -0.173 4.567 4.740 0.000 0.000 0.190 321 N C 1.328 176.872 175.510 0.057 0.000 1.030 321 N CA 1.623 54.698 53.050 0.041 0.000 0.849 321 N CB -0.079 38.419 38.487 0.018 0.000 1.012 321 N HN 0.645 nan 8.380 nan 0.000 0.423 322 E N 0.227 120.464 120.200 0.061 0.000 2.106 322 E HA -0.108 4.242 4.350 0.000 0.000 0.192 322 E C 1.789 178.431 176.600 0.070 0.000 0.984 322 E CA 0.482 56.913 56.400 0.051 0.000 0.806 322 E CB -0.432 29.296 29.700 0.046 0.000 0.750 322 E HN 0.421 nan 8.360 nan 0.000 0.458 323 Y N 0.146 120.437 120.300 -0.015 0.000 2.081 323 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 323 Y C 1.936 177.832 175.900 -0.007 0.000 1.163 323 Y CA 1.951 60.043 58.100 -0.013 0.000 1.135 323 Y CB -0.107 38.341 38.460 -0.020 0.000 0.970 323 Y HN 0.050 nan 8.280 nan 0.000 0.498 324 M N -0.084 119.592 119.600 0.125 0.000 2.132 324 M HA -0.164 4.316 4.480 0.000 0.000 0.263 324 M C 2.333 178.615 176.300 -0.030 0.000 1.065 324 M CA 1.613 56.940 55.300 0.044 0.000 1.122 324 M CB -1.317 31.340 32.600 0.095 0.000 1.365 324 M HN 0.283 nan 8.290 nan 0.000 0.411 325 R N 0.293 120.785 120.500 -0.013 0.000 2.120 325 R HA -0.085 4.255 4.340 0.000 0.000 0.234 325 R C 1.416 177.681 176.300 -0.059 0.000 1.123 325 R CA 1.007 57.090 56.100 -0.029 0.000 0.975 325 R CB -0.077 30.214 30.300 -0.014 0.000 0.866 325 R HN 0.338 nan 8.270 nan 0.000 0.446 326 L N -0.759 120.410 121.223 -0.090 0.000 2.700 326 L HA 0.265 4.605 4.340 0.000 0.000 0.234 326 L C 0.911 177.690 176.870 -0.151 0.000 1.156 326 L CA 0.413 55.187 54.840 -0.110 0.000 0.946 326 L CB 1.030 43.028 42.059 -0.102 0.000 1.216 326 L HN 0.537 nan 8.230 nan 0.000 0.493 327 G N -1.185 107.517 108.800 -0.164 0.000 2.201 327 G HA2 -0.145 3.815 3.960 0.000 0.000 0.212 327 G HA3 -0.145 3.815 3.960 0.000 0.000 0.212 327 G C 0.775 175.518 174.900 -0.262 0.000 0.994 327 G CA -0.197 44.800 45.100 -0.172 0.000 0.644 327 G HN 0.668 nan 8.290 nan 0.000 0.508 328 G N -0.484 108.010 108.800 -0.509 0.000 2.581 328 G HA2 -0.143 3.817 3.960 0.000 0.000 0.291 328 G HA3 -0.143 3.817 3.960 0.000 0.000 0.291 328 G C 1.167 175.737 174.900 -0.550 0.000 1.277 328 G CA 1.582 46.194 45.100 -0.814 0.000 0.959 328 G HN 1.368 nan 8.290 nan 0.000 0.554 329 T N 0.605 115.107 114.554 -0.087 0.000 2.788 329 T HA -0.090 4.260 4.350 0.000 0.000 0.268 329 T C 2.228 176.940 174.700 0.020 0.000 1.044 329 T CA 2.001 64.165 62.100 0.106 0.000 1.139 329 T CB -0.180 68.817 68.868 0.215 0.000 0.867 329 T HN 0.645 nan 8.240 nan 0.000 0.454 330 K N 0.792 121.183 120.400 -0.014 0.000 2.026 330 K HA -0.194 4.126 4.320 0.000 0.000 0.208 330 K C 2.534 179.107 176.600 -0.045 0.000 1.048 330 K CA 1.519 57.796 56.287 -0.016 0.000 0.929 330 K CB -0.128 32.362 32.500 -0.017 0.000 0.713 330 K HN 0.197 nan 8.250 nan 0.000 0.439 331 Q N 0.692 120.436 119.800 -0.093 0.000 2.061 331 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 331 Q C 2.049 178.000 176.000 -0.083 0.000 0.984 331 Q CA 2.100 57.843 55.803 -0.100 0.000 0.846 331 Q CB -0.231 28.420 28.738 -0.145 0.000 0.902 331 Q HN 0.321 nan 8.270 nan 0.000 0.421 332 M N -0.614 118.934 119.600 -0.087 0.000 2.080 332 M HA -0.027 4.453 4.480 0.000 0.000 0.260 332 M C 1.856 178.137 176.300 -0.032 0.000 1.068 332 M CA 2.387 57.666 55.300 -0.036 0.000 1.109 332 M CB -0.873 31.745 32.600 0.031 0.000 1.342 332 M HN 0.263 nan 8.290 nan 0.000 0.405 333 G N -0.879 107.912 108.800 -0.016 0.000 2.471 333 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 333 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 333 G C 1.142 176.033 174.900 -0.016 0.000 1.125 333 G CA 0.896 45.988 45.100 -0.014 0.000 0.775 333 G HN 0.475 nan 8.290 nan 0.000 0.548 334 D N 1.200 121.588 120.400 -0.021 0.000 2.117 334 D HA -0.031 4.609 4.640 0.000 0.000 0.198 334 D C 2.823 179.111 176.300 -0.019 0.000 0.982 334 D CA 1.135 55.125 54.000 -0.016 0.000 0.828 334 D CB -0.345 40.442 40.800 -0.022 0.000 0.967 334 D HN 0.284 nan 8.370 nan 0.000 0.464 335 A N 0.745 123.545 122.820 -0.035 0.000 1.908 335 A HA -0.187 4.133 4.320 0.000 0.000 0.218 335 A C 2.265 179.817 177.584 -0.054 0.000 1.181 335 A CA 1.478 53.489 52.037 -0.043 0.000 0.627 335 A CB -0.583 18.385 19.000 -0.053 0.000 0.818 335 A HN 0.160 nan 8.150 nan 0.000 0.445 336 M N -0.443 119.116 119.600 -0.068 0.000 2.159 336 M HA -0.123 4.357 4.480 0.000 0.000 0.263 336 M C 2.391 178.675 176.300 -0.026 0.000 1.063 336 M CA 1.680 56.921 55.300 -0.099 0.000 1.110 336 M CB -0.282 32.225 32.600 -0.155 0.000 1.374 336 M HN 0.384 nan 8.290 nan 0.000 0.411 337 S N 0.121 115.835 115.700 0.023 0.000 2.368 337 S HA -0.076 4.394 4.470 0.000 0.000 0.225 337 S C 1.833 176.536 174.600 0.172 0.000 1.030 337 S CA 1.082 59.335 58.200 0.089 0.000 0.999 337 S CB -0.312 62.915 63.200 0.045 0.000 0.844 337 S HN 0.436 nan 8.310 nan 0.000 0.459 338 R N 0.835 121.396 120.500 0.101 0.000 2.193 338 R HA 0.115 4.455 4.340 0.000 0.000 0.229 338 R C 0.940 177.329 176.300 0.149 0.000 1.110 338 R CA 0.630 56.802 56.100 0.120 0.000 0.988 338 R CB -0.333 29.991 30.300 0.040 0.000 0.871 338 R HN 0.440 nan 8.270 nan 0.000 0.458 339 G N 0.645 109.425 108.800 -0.033 0.000 3.069 339 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 339 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 339 G C -0.753 174.004 174.900 -0.238 0.000 1.161 339 G CA -0.884 43.969 45.100 -0.413 0.000 0.804 339 G HN -0.004 nan 8.290 nan 0.000 0.608 340 M N 1.074 120.512 119.600 -0.270 0.000 2.593 340 M HA 0.605 5.085 4.480 0.000 0.000 0.290 340 M C 0.247 176.428 176.300 -0.199 0.000 1.244 340 M CA -1.175 54.006 55.300 -0.198 0.000 0.857 340 M CB 2.615 35.102 32.600 -0.188 0.000 1.738 340 M HN 0.397 nan 8.290 nan 0.000 0.461 341 V N 2.202 121.992 119.914 -0.206 0.000 2.546 341 V HA 0.246 4.366 4.120 0.000 0.000 0.284 341 V C -0.470 175.485 176.094 -0.232 0.000 1.050 341 V CA -0.719 61.440 62.300 -0.235 0.000 0.981 341 V CB 1.356 32.935 31.823 -0.407 0.000 0.990 341 V HN 0.601 nan 8.190 nan 0.000 0.474 342 L N 5.544 126.660 121.223 -0.177 0.000 2.315 342 L HA 0.643 4.983 4.340 0.000 0.000 0.283 342 L C 0.357 177.113 176.870 -0.189 0.000 1.089 342 L CA 0.380 55.108 54.840 -0.187 0.000 0.833 342 L CB 0.327 42.328 42.059 -0.098 0.000 1.170 342 L HN 0.768 nan 8.230 nan 0.000 0.442 343 A N 6.758 129.365 122.820 -0.355 0.000 2.330 343 A HA 0.824 5.144 4.320 0.000 0.000 0.327 343 A C -0.598 176.756 177.584 -0.384 0.000 1.155 343 A CA -0.632 51.177 52.037 -0.380 0.000 0.803 343 A CB 0.830 19.411 19.000 -0.697 0.000 1.208 343 A HN 0.762 nan 8.150 nan 0.000 0.477 344 M N 2.123 121.595 119.600 -0.213 0.000 2.395 344 M HA 0.518 4.998 4.480 0.000 0.000 0.307 344 M C -0.177 176.180 176.300 0.094 0.000 1.091 344 M CA -0.218 55.033 55.300 -0.081 0.000 0.919 344 M CB 2.528 35.030 32.600 -0.162 0.000 1.662 344 M HN 0.919 nan 8.290 nan 0.000 0.440 345 S N 1.461 117.344 115.700 0.305 0.000 2.638 345 S HA 0.913 5.383 4.470 0.000 0.000 0.274 345 S C -1.181 173.670 174.600 0.417 0.000 1.157 345 S CA -0.877 57.502 58.200 0.299 0.000 0.826 345 S CB 1.880 65.235 63.200 0.258 0.000 1.139 345 S HN 0.509 nan 8.310 nan 0.000 0.474 346 V N 1.021 121.130 119.914 0.324 0.000 2.531 346 V HA 0.898 5.018 4.120 0.000 0.000 0.301 346 V C -0.755 175.533 176.094 0.322 0.000 1.034 346 V CA -0.505 61.960 62.300 0.275 0.000 0.865 346 V CB 0.796 32.682 31.823 0.106 0.000 0.995 346 V HN 1.153 nan 8.190 nan 0.000 0.424 347 W N 3.776 125.072 121.300 -0.006 0.000 2.989 347 W HA 0.765 5.425 4.660 -0.000 0.000 0.344 347 W C -2.369 174.193 176.519 0.072 0.000 1.233 347 W CA -1.229 56.069 57.345 -0.079 0.000 1.187 347 W CB 1.168 30.605 29.460 -0.038 0.000 1.443 347 W HN 0.800 nan 8.180 nan 0.000 0.573 348 W N 0.864 122.237 121.300 0.122 0.000 3.055 348 W HA 0.782 5.442 4.660 0.000 0.000 0.340 348 W C -1.512 175.080 176.519 0.121 0.000 1.180 348 W CA -2.650 54.666 57.345 -0.049 0.000 1.077 348 W CB 0.648 30.083 29.460 -0.042 0.000 1.479 348 W HN 0.585 nan 8.180 nan 0.000 0.593 349 S N -0.180 115.780 115.700 0.432 0.000 2.614 349 S HA 0.293 4.763 4.470 0.000 0.000 0.288 349 S C -0.250 174.523 174.600 0.288 0.000 1.137 349 S CA -0.334 58.103 58.200 0.396 0.000 0.992 349 S CB 1.663 65.075 63.200 0.352 0.000 1.026 349 S HN 0.565 nan 8.310 nan 0.000 0.486 350 E N 3.071 123.425 120.200 0.257 0.000 2.489 350 E HA 0.249 4.599 4.350 0.000 0.000 0.193 350 E C 1.513 178.288 176.600 0.291 0.000 1.057 350 E CA 0.932 57.457 56.400 0.208 0.000 0.866 350 E CB -0.107 29.674 29.700 0.135 0.000 0.916 350 E HN 0.829 nan 8.360 nan 0.000 0.500 351 G N 0.272 109.220 108.800 0.246 0.000 2.576 351 G HA2 -0.085 3.875 3.960 0.000 0.000 0.210 351 G HA3 -0.085 3.875 3.960 0.000 0.000 0.210 351 G C 0.942 175.843 174.900 0.003 0.000 1.143 351 G CA 0.671 45.852 45.100 0.134 0.000 0.819 351 G HN 0.361 nan 8.290 nan 0.000 0.534 352 D N -1.799 118.630 120.400 0.048 0.000 2.516 352 D HA 0.054 4.694 4.640 0.000 0.000 0.241 352 D C 0.599 176.861 176.300 -0.064 0.000 1.246 352 D CA -0.641 53.296 54.000 -0.105 0.000 0.808 352 D CB -0.335 40.508 40.800 0.073 0.000 1.147 352 D HN 0.102 nan 8.370 nan 0.000 0.527 353 F N 0.301 120.250 119.950 -0.002 0.000 3.084 353 F HA -0.246 4.281 4.527 0.000 0.000 0.286 353 F C 0.948 176.654 175.800 -0.157 0.000 0.855 353 F CA 0.513 58.466 58.000 -0.079 0.000 1.091 353 F CB -2.495 36.446 39.000 -0.099 0.000 1.177 353 F HN 0.144 nan 8.300 nan 0.000 0.542 354 M N -2.128 117.457 119.600 -0.025 0.000 2.872 354 M HA -0.262 4.218 4.480 0.000 0.000 0.200 354 M C 1.373 177.328 176.300 -0.574 0.000 0.582 354 M CA 0.941 55.990 55.300 -0.419 0.000 0.706 354 M CB -1.439 30.863 32.600 -0.497 0.000 2.560 354 M HN 0.492 nan 8.290 nan 0.000 0.476 355 A N 0.270 122.947 122.820 -0.240 0.000 1.986 355 A HA -0.183 4.137 4.320 0.000 0.000 0.220 355 A C 1.638 179.110 177.584 -0.187 0.000 1.171 355 A CA 2.019 53.956 52.037 -0.166 0.000 0.640 355 A CB -1.005 17.963 19.000 -0.053 0.000 0.811 355 A HN 1.027 nan 8.150 nan 0.000 0.451 356 W N -0.869 120.397 121.300 -0.057 0.000 2.392 356 W HA -0.067 4.593 4.660 -0.000 0.000 0.279 356 W C 1.360 177.791 176.519 -0.147 0.000 1.225 356 W CA 1.168 58.460 57.345 -0.089 0.000 1.233 356 W CB -0.917 28.491 29.460 -0.088 0.000 1.122 356 W HN 0.342 nan 8.180 nan 0.000 0.561 357 L N 2.455 123.051 121.223 -1.045 0.000 2.221 357 L HA 0.071 4.411 4.340 0.000 0.000 0.202 357 L C 0.895 177.522 176.870 -0.405 0.000 1.074 357 L CA 2.361 56.666 54.840 -0.892 0.000 0.795 357 L CB -0.619 40.544 42.059 -1.494 0.000 0.960 357 L HN -0.038 nan 8.230 nan 0.000 0.458 358 D N -1.863 118.337 120.400 -0.334 0.000 2.692 358 D HA 0.194 4.834 4.640 0.000 0.000 0.290 358 D C -0.084 176.151 176.300 -0.109 0.000 1.455 358 D CA -0.196 53.698 54.000 -0.176 0.000 0.796 358 D CB -0.016 40.678 40.800 -0.177 0.000 1.131 358 D HN 0.355 nan 8.370 nan 0.000 0.467 359 Q N -0.352 119.392 119.800 -0.094 0.000 2.451 359 Q HA 0.563 4.903 4.340 0.000 0.000 0.281 359 Q C 0.613 176.596 176.000 -0.027 0.000 1.099 359 Q CA -0.740 55.033 55.803 -0.051 0.000 0.806 359 Q CB 2.577 31.287 28.738 -0.047 0.000 1.419 359 Q HN 0.162 nan 8.270 nan 0.000 0.427 360 G N 0.127 108.918 108.800 -0.014 0.000 2.591 360 G HA2 -0.359 3.601 3.960 0.000 0.000 0.298 360 G HA3 -0.359 3.601 3.960 0.000 0.000 0.298 360 G C 0.775 175.675 174.900 -0.000 0.000 1.195 360 G CA 0.707 45.804 45.100 -0.005 0.000 0.989 360 G HN 1.045 nan 8.290 nan 0.000 0.551 361 V N -1.297 118.618 119.914 0.002 0.000 3.217 361 V HA 0.473 4.593 4.120 0.000 0.000 0.264 361 V C 2.788 178.888 176.094 0.009 0.000 1.135 361 V CA 2.239 64.541 62.300 0.005 0.000 1.142 361 V CB -0.708 31.114 31.823 -0.001 0.000 0.754 361 V HN 2.002 nan 8.190 nan 0.000 0.484 362 A N 0.281 123.104 122.820 0.005 0.000 1.975 362 A HA 0.620 4.940 4.320 0.000 0.000 0.215 362 A C 1.425 179.010 177.584 0.002 0.000 1.170 362 A CA 1.250 53.290 52.037 0.005 0.000 0.656 362 A CB -0.424 18.562 19.000 -0.023 0.000 0.821 362 A HN 1.070 nan 8.150 nan 0.000 0.449 363 G N -1.982 106.815 108.800 -0.006 0.000 2.490 363 G HA2 0.441 4.401 3.960 0.000 0.000 0.308 363 G HA3 0.441 4.401 3.960 0.000 0.000 0.308 363 G C -2.928 171.973 174.900 0.003 0.000 1.286 363 G CA 0.238 45.339 45.100 0.002 0.000 0.825 363 G HN -0.144 nan 8.290 nan 0.000 0.479 364 P HA 0.293 nan 4.420 nan 0.000 0.258 364 P C 0.060 177.353 177.300 -0.011 0.000 1.416 364 P CA -0.072 63.032 63.100 0.006 0.000 0.927 364 P CB -0.084 31.628 31.700 0.020 0.000 1.444 365 c N 0.938 119.522 118.600 -0.025 0.000 2.351 365 c HA 0.433 5.003 4.570 0.000 0.000 0.359 365 c C 0.966 175.047 174.090 -0.015 0.000 1.193 365 c CA -0.194 56.118 56.329 -0.028 0.000 2.270 365 c CB 1.021 43.504 42.510 -0.046 0.000 2.369 365 c HN 0.327 nan 8.230 nan 0.000 0.553 366 D N 0.778 121.174 120.400 -0.008 0.000 2.478 366 D HA 0.456 5.096 4.640 0.000 0.000 0.274 366 D C 0.698 177.014 176.300 0.028 0.000 1.234 366 D CA -0.411 53.593 54.000 0.005 0.000 1.069 366 D CB 0.479 41.281 40.800 0.004 0.000 1.113 366 D HN 0.524 nan 8.370 nan 0.000 0.571 367 A N -1.357 121.486 122.820 0.039 0.000 2.235 367 A HA 0.146 4.466 4.320 0.000 0.000 0.208 367 A C 1.425 179.121 177.584 0.185 0.000 1.172 367 A CA 1.411 53.490 52.037 0.071 0.000 0.786 367 A CB -0.912 18.105 19.000 0.029 0.000 0.804 367 A HN 0.687 nan 8.150 nan 0.000 0.479 368 T N -4.074 110.567 114.554 0.145 0.000 3.028 368 T HA 0.043 4.393 4.350 0.000 0.000 0.262 368 T C 1.282 175.953 174.700 -0.048 0.000 0.916 368 T CA 0.557 62.741 62.100 0.140 0.000 0.873 368 T CB -0.437 68.473 68.868 0.070 0.000 1.232 368 T HN 0.560 nan 8.240 nan 0.000 0.529 369 E N 1.801 121.972 120.200 -0.048 0.000 2.204 369 E HA 0.038 4.388 4.350 0.000 0.000 0.195 369 E C 2.196 178.685 176.600 -0.184 0.000 0.990 369 E CA 1.134 57.469 56.400 -0.108 0.000 0.821 369 E CB -0.779 28.879 29.700 -0.071 0.000 0.750 369 E HN 0.545 nan 8.360 nan 0.000 0.477 370 G N 1.648 110.347 108.800 -0.169 0.000 2.534 370 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 370 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 370 G C 0.507 175.061 174.900 -0.575 0.000 1.128 370 G CA 0.120 45.087 45.100 -0.221 0.000 0.784 370 G HN 0.222 nan 8.290 nan 0.000 0.542 371 D N 0.861 120.617 120.400 -1.074 0.000 2.525 371 D HA 0.020 4.660 4.640 0.000 0.000 0.235 371 D C -1.170 174.596 176.300 -0.890 0.000 1.137 371 D CA -1.313 51.731 54.000 -1.594 0.000 0.868 371 D CB 1.677 41.712 40.800 -1.276 0.000 1.180 371 D HN 0.010 nan 8.370 nan 0.000 0.465 372 P HA -0.165 nan 4.420 nan 0.000 0.216 372 P C 1.275 178.085 177.300 -0.817 0.000 1.150 372 P CA 1.375 63.761 63.100 -1.190 0.000 0.837 372 P CB 0.075 30.724 31.700 -1.751 0.000 0.786 373 K N -0.363 119.705 120.400 -0.553 0.000 2.147 373 K HA -0.159 4.161 4.320 0.000 0.000 0.205 373 K C 1.392 177.832 176.600 -0.266 0.000 1.049 373 K CA 1.495 57.583 56.287 -0.333 0.000 0.936 373 K CB -0.376 31.972 32.500 -0.254 0.000 0.722 373 K HN 0.081 nan 8.250 nan 0.000 0.446 374 N N 0.979 119.497 118.700 -0.304 0.000 2.336 374 N HA -0.013 4.727 4.740 0.000 0.000 0.177 374 N C 2.061 177.449 175.510 -0.204 0.000 1.018 374 N CA 0.836 53.753 53.050 -0.221 0.000 0.878 374 N CB -0.135 38.221 38.487 -0.217 0.000 0.997 374 N HN 0.212 nan 8.380 nan 0.000 0.433 375 I N 1.563 121.968 120.570 -0.276 0.000 2.185 375 I HA -0.243 3.927 4.170 0.000 0.000 0.246 375 I C 2.138 178.198 176.117 -0.095 0.000 1.088 375 I CA 1.256 62.446 61.300 -0.184 0.000 1.347 375 I CB -0.473 37.404 38.000 -0.205 0.000 1.041 375 I HN -0.004 nan 8.210 nan 0.000 0.415 376 V N -1.938 117.911 119.914 -0.107 0.000 3.141 376 V HA -0.108 4.012 4.120 0.000 0.000 0.265 376 V C 2.064 178.141 176.094 -0.028 0.000 1.126 376 V CA 1.118 63.407 62.300 -0.018 0.000 1.141 376 V CB -0.850 30.980 31.823 0.010 0.000 0.743 376 V HN 0.356 nan 8.190 nan 0.000 0.492 377 K N 0.697 121.062 120.400 -0.059 0.000 2.021 377 K HA 0.071 4.391 4.320 0.000 0.000 0.205 377 K C 2.142 178.720 176.600 -0.036 0.000 1.047 377 K CA 1.382 57.640 56.287 -0.048 0.000 0.943 377 K CB -0.366 32.097 32.500 -0.062 0.000 0.725 377 K HN 0.391 nan 8.250 nan 0.000 0.439 378 V N 0.784 120.671 119.914 -0.045 0.000 2.261 378 V HA -0.192 3.928 4.120 0.000 0.000 0.246 378 V C 0.833 176.917 176.094 -0.016 0.000 1.047 378 V CA 1.360 63.640 62.300 -0.033 0.000 1.015 378 V CB -0.266 31.532 31.823 -0.042 0.000 0.642 378 V HN 0.357 nan 8.190 nan 0.000 0.446 379 Q N -0.047 119.749 119.800 -0.006 0.000 2.337 379 Q HA 0.299 4.639 4.340 0.000 0.000 0.260 379 Q C -2.121 173.898 176.000 0.031 0.000 0.982 379 Q CA -1.895 53.916 55.803 0.013 0.000 0.734 379 Q CB 2.220 30.969 28.738 0.018 0.000 1.272 379 Q HN 0.122 nan 8.270 nan 0.000 0.461 380 P HA -0.099 nan 4.420 nan 0.000 0.217 380 P C -0.448 176.887 177.300 0.059 0.000 1.150 380 P CA 1.026 64.148 63.100 0.037 0.000 0.832 380 P CB 0.400 32.113 31.700 0.022 0.000 0.787 381 N N -0.005 118.723 118.700 0.048 0.000 2.804 381 N HA 0.258 4.998 4.740 0.000 0.000 0.251 381 N C -2.773 172.763 175.510 0.043 0.000 1.250 381 N CA -1.392 51.686 53.050 0.046 0.000 0.820 381 N CB 1.166 39.669 38.487 0.026 0.000 1.156 381 N HN 0.086 nan 8.380 nan 0.000 0.512 382 P HA 0.011 nan 4.420 nan 0.000 0.264 382 P C -0.194 177.121 177.300 0.025 0.000 1.193 382 P CA 0.474 63.610 63.100 0.058 0.000 0.763 382 P CB 0.698 32.465 31.700 0.112 0.000 0.810 383 E N 1.251 121.462 120.200 0.019 0.000 2.454 383 E HA 0.731 5.081 4.350 0.000 0.000 0.279 383 E C -1.892 174.701 176.600 -0.011 0.000 1.029 383 E CA -1.191 55.211 56.400 0.003 0.000 0.831 383 E CB 1.789 31.488 29.700 -0.001 0.000 1.405 383 E HN 0.190 nan 8.360 nan 0.000 0.463 384 V N 0.245 120.131 119.914 -0.045 0.000 2.969 384 V HA 0.563 4.683 4.120 0.000 0.000 0.304 384 V C -1.708 174.262 176.094 -0.207 0.000 1.192 384 V CA -0.123 62.092 62.300 -0.142 0.000 0.962 384 V CB 2.472 34.187 31.823 -0.179 0.000 1.045 384 V HN 0.860 nan 8.190 nan 0.000 0.428 385 T N 7.100 121.500 114.554 -0.257 0.000 2.815 385 T HA 0.620 4.970 4.350 0.000 0.000 0.289 385 T C -0.981 173.572 174.700 -0.246 0.000 1.000 385 T CA 0.058 62.052 62.100 -0.178 0.000 0.958 385 T CB 0.592 69.418 68.868 -0.070 0.000 0.944 385 T HN 0.410 nan 8.240 nan 0.000 0.442 386 F N 2.772 122.751 119.950 0.049 0.000 2.404 386 F HA 0.648 5.175 4.527 -0.000 0.000 0.339 386 F C 1.055 176.885 175.800 0.049 0.000 1.105 386 F CA -0.456 57.579 58.000 0.058 0.000 1.087 386 F CB 1.475 40.477 39.000 0.004 0.000 1.143 386 F HN 0.585 nan 8.300 nan 0.000 0.491 387 S N 0.990 116.844 115.700 0.257 0.000 2.671 387 S HA 0.449 4.919 4.470 0.000 0.000 0.277 387 S C -0.491 174.195 174.600 0.144 0.000 1.165 387 S CA -1.149 57.143 58.200 0.152 0.000 0.822 387 S CB 1.425 64.674 63.200 0.082 0.000 1.150 387 S HN 0.641 nan 8.310 nan 0.000 0.479 388 N N 0.008 118.787 118.700 0.131 0.000 2.705 388 N HA -0.157 4.583 4.740 0.000 0.000 0.255 388 N C -0.833 174.749 175.510 0.120 0.000 1.008 388 N CA 0.535 53.677 53.050 0.154 0.000 0.742 388 N CB -1.648 36.863 38.487 0.040 0.000 0.906 388 N HN 0.695 nan 8.380 nan 0.000 0.541 389 I N 1.322 121.949 120.570 0.095 0.000 2.598 389 I HA 0.016 4.186 4.170 0.000 0.000 0.284 389 I C 0.806 176.891 176.117 -0.052 0.000 1.140 389 I CA 0.340 61.603 61.300 -0.063 0.000 1.420 389 I CB 0.357 38.308 38.000 -0.083 0.000 1.387 389 I HN 0.154 nan 8.210 nan 0.000 0.553 390 R N 6.902 127.267 120.500 -0.226 0.000 2.510 390 R HA 0.626 4.966 4.340 0.000 0.000 0.294 390 R C -1.537 174.631 176.300 -0.220 0.000 1.056 390 R CA -0.772 55.272 56.100 -0.092 0.000 0.918 390 R CB 1.124 31.416 30.300 -0.013 0.000 1.187 390 R HN 0.394 nan 8.270 nan 0.000 0.437 391 I N 1.183 121.690 120.570 -0.105 0.000 2.562 391 I HA 0.825 4.995 4.170 0.000 0.000 0.301 391 I C 0.685 176.836 176.117 0.055 0.000 1.003 391 I CA -0.206 61.098 61.300 0.007 0.000 1.127 391 I CB 2.189 40.264 38.000 0.124 0.000 1.304 391 I HN 0.942 nan 8.210 nan 0.000 0.446 392 G N 3.268 112.118 108.800 0.083 0.000 2.344 392 G HA2 0.204 4.164 3.960 0.000 0.000 0.282 392 G HA3 0.204 4.164 3.960 0.000 0.000 0.282 392 G C -1.694 173.243 174.900 0.061 0.000 1.281 392 G CA -0.967 44.172 45.100 0.065 0.000 0.877 392 G HN 0.589 nan 8.290 nan 0.000 0.494 393 E N 0.122 120.346 120.200 0.039 0.000 2.392 393 E HA 0.402 4.752 4.350 0.000 0.000 0.264 393 E C 0.130 176.739 176.600 0.016 0.000 1.024 393 E CA -0.415 56.003 56.400 0.029 0.000 0.903 393 E CB 1.384 31.095 29.700 0.017 0.000 0.963 393 E HN 0.419 nan 8.360 nan 0.000 0.432 394 I N 2.804 123.380 120.570 0.010 0.000 2.828 394 I HA -0.068 4.102 4.170 0.000 0.000 0.292 394 I C 1.355 177.462 176.117 -0.017 0.000 1.206 394 I CA 1.448 62.738 61.300 -0.016 0.000 1.420 394 I CB -0.282 37.694 38.000 -0.040 0.000 1.368 394 I HN 1.010 nan 8.210 nan 0.000 0.556 395 G N 4.133 112.927 108.800 -0.011 0.000 2.179 395 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 395 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 395 G C 0.641 175.539 174.900 -0.002 0.000 0.990 395 G CA 0.305 45.403 45.100 -0.004 0.000 0.646 395 G HN 0.733 nan 8.290 nan 0.000 0.517 396 S N -0.877 114.821 115.700 -0.004 0.000 2.632 396 S HA 0.234 4.704 4.470 0.000 0.000 0.237 396 S C 1.899 176.488 174.600 -0.019 0.000 1.037 396 S CA 1.402 59.597 58.200 -0.009 0.000 1.009 396 S CB 0.265 63.463 63.200 -0.004 0.000 0.974 396 S HN 1.169 nan 8.310 nan 0.000 0.544 397 T N 0.220 114.760 114.554 -0.023 0.000 3.031 397 T HA 0.229 4.579 4.350 0.000 0.000 0.254 397 T C 1.049 175.712 174.700 -0.061 0.000 1.060 397 T CA 0.649 62.720 62.100 -0.049 0.000 1.135 397 T CB -0.358 68.473 68.868 -0.061 0.000 0.896 397 T HN 0.473 nan 8.240 nan 0.000 0.472 398 S N 0.000 115.682 115.700 -0.030 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 398 S CB 0.000 63.214 63.200 0.024 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517