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 1xld_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRK NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATEAEREKIL GDFNQALKDT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYDQDLVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.155 176.094 0.102 0.000 1.182 2 V CA 0.000 62.361 62.300 0.102 0.000 1.235 2 V CB 0.000 31.880 31.823 0.095 0.000 1.184 3 Q N -0.240 119.625 119.800 0.107 0.000 2.284 3 Q HA 0.128 4.465 4.340 -0.004 0.000 0.314 3 Q C -1.977 174.107 176.000 0.140 0.000 1.165 3 Q CA 0.580 56.446 55.803 0.106 0.000 0.746 3 Q CB -3.157 25.627 28.738 0.076 0.000 0.890 3 Q HN 1.476 nan 8.270 nan 0.000 0.318 4 P HA 0.726 nan 4.420 nan 0.000 0.277 4 P C 0.002 177.402 177.300 0.167 0.000 1.240 4 P CA 0.645 63.904 63.100 0.267 0.000 0.798 4 P CB 1.742 33.718 31.700 0.460 0.000 0.979 5 T N -1.889 112.727 114.554 0.104 0.000 2.896 5 T HA 0.437 4.784 4.350 -0.004 0.000 0.297 5 T C -2.254 172.466 174.700 0.033 0.000 1.108 5 T CA -2.149 59.987 62.100 0.061 0.000 1.004 5 T CB 1.406 70.284 68.868 0.015 0.000 1.159 5 T HN -0.021 nan 8.240 nan 0.000 0.499 6 P HA -0.109 nan 4.420 nan 0.000 0.218 6 P C 1.557 178.833 177.300 -0.040 0.000 1.150 6 P CA 1.814 65.028 63.100 0.189 0.000 0.841 6 P CB -0.192 31.662 31.700 0.257 0.000 0.784 7 A N -0.422 122.268 122.820 -0.217 0.000 2.024 7 A HA -0.224 4.093 4.320 -0.004 0.000 0.220 7 A C 1.921 178.995 177.584 -0.850 0.000 1.164 7 A CA 1.850 53.592 52.037 -0.492 0.000 0.643 7 A CB -1.165 17.673 19.000 -0.269 0.000 0.806 7 A HN 0.130 nan 8.150 nan 0.000 0.451 8 D N -1.159 118.831 120.400 -0.684 0.000 2.264 8 D HA -0.069 4.568 4.640 -0.004 0.000 0.208 8 D C -0.068 175.602 176.300 -1.049 0.000 0.966 8 D CA 1.032 54.506 54.000 -0.877 0.000 0.864 8 D CB -0.419 39.794 40.800 -0.979 0.000 0.933 8 D HN 0.765 nan 8.370 nan 0.000 0.499 9 H N -1.728 116.890 119.070 -0.755 0.000 2.826 9 H HA -0.178 4.376 4.556 -0.004 0.000 0.306 9 H C -0.661 174.441 175.328 -0.377 0.000 1.235 9 H CA -0.501 55.110 56.048 -0.728 0.000 1.150 9 H CB -2.049 27.260 29.762 -0.755 0.000 1.409 9 H HN 0.044 nan 8.280 nan 0.000 0.420 10 F N 1.695 121.675 119.950 0.049 0.000 2.445 10 F HA 0.280 4.804 4.527 -0.004 0.000 0.359 10 F C 1.243 177.162 175.800 0.198 0.000 1.101 10 F CA -0.015 58.008 58.000 0.039 0.000 1.177 10 F CB 0.765 39.882 39.000 0.196 0.000 1.110 10 F HN 0.107 nan 8.300 nan 0.000 0.522 11 T N 0.639 115.326 114.554 0.222 0.000 2.887 11 T HA 0.812 5.159 4.350 -0.004 0.000 0.288 11 T C -0.988 173.767 174.700 0.091 0.000 1.021 11 T CA -0.749 61.540 62.100 0.315 0.000 1.000 11 T CB 1.464 70.544 68.868 0.353 0.000 1.034 11 T HN 0.160 nan 8.240 nan 0.000 0.467 12 F N 0.194 120.298 119.950 0.257 0.000 2.565 12 F HA 0.699 5.223 4.527 -0.004 0.000 0.313 12 F C 0.814 176.624 175.800 0.018 0.000 1.091 12 F CA -0.776 57.267 58.000 0.072 0.000 0.915 12 F CB 2.314 41.398 39.000 0.139 0.000 1.208 12 F HN 1.029 nan 8.300 nan 0.000 0.453 13 G N 1.258 109.942 108.800 -0.193 0.000 2.476 13 G HA2 0.387 4.344 3.960 -0.004 0.000 0.286 13 G HA3 0.387 4.344 3.960 -0.004 0.000 0.286 13 G C 0.422 175.154 174.900 -0.281 0.000 1.177 13 G CA -0.452 44.268 45.100 -0.634 0.000 0.870 13 G HN 0.721 nan 8.290 nan 0.000 0.528 14 L N 0.996 122.295 121.223 0.127 0.000 2.131 14 L HA 0.024 4.361 4.340 -0.004 0.000 0.210 14 L C 2.352 179.409 176.870 0.311 0.000 1.092 14 L CA 1.760 56.789 54.840 0.315 0.000 0.759 14 L CB -0.734 41.601 42.059 0.460 0.000 0.903 14 L HN 0.855 nan 8.230 nan 0.000 0.435 15 W N -0.951 120.531 121.300 0.304 0.000 2.595 15 W HA 0.042 4.699 4.660 -0.005 0.000 0.257 15 W C 2.149 178.774 176.519 0.176 0.000 1.267 15 W CA 1.097 58.598 57.345 0.261 0.000 1.300 15 W CB -1.613 28.043 29.460 0.325 0.000 1.120 15 W HN 0.238 nan 8.180 nan 0.000 0.618 16 T N 0.258 114.602 114.554 -0.351 0.000 2.643 16 T HA -0.241 4.106 4.350 -0.004 0.000 0.256 16 T C 1.872 176.418 174.700 -0.257 0.000 1.061 16 T CA 2.585 64.451 62.100 -0.389 0.000 1.163 16 T CB -1.210 67.392 68.868 -0.444 0.000 0.865 16 T HN 0.347 nan 8.240 nan 0.000 0.407 17 V N 0.283 120.103 119.914 -0.156 0.000 2.626 17 V HA 0.270 4.387 4.120 -0.004 0.000 0.252 17 V C 2.788 178.829 176.094 -0.087 0.000 1.067 17 V CA 1.528 63.711 62.300 -0.195 0.000 1.081 17 V CB -1.756 29.927 31.823 -0.234 0.000 0.686 17 V HN 0.624 nan 8.190 nan 0.000 0.468 18 G N -1.026 107.822 108.800 0.080 0.000 2.598 18 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.215 18 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.215 18 G C 0.393 175.409 174.900 0.194 0.000 1.131 18 G CA -0.080 45.127 45.100 0.179 0.000 0.785 18 G HN 0.681 nan 8.290 nan 0.000 0.539 19 W N 1.656 122.940 121.300 -0.027 0.000 2.469 19 W HA 0.388 5.046 4.660 -0.004 0.000 0.321 19 W C 0.978 177.451 176.519 -0.078 0.000 1.415 19 W CA -0.224 57.106 57.345 -0.024 0.000 1.308 19 W CB 0.743 30.165 29.460 -0.063 0.000 1.368 19 W HN -0.163 nan 8.180 nan 0.000 0.546 20 T N 4.570 118.845 114.554 -0.464 0.000 3.148 20 T HA 0.146 4.493 4.350 -0.004 0.000 0.253 20 T C 1.420 175.580 174.700 -0.900 0.000 1.134 20 T CA 1.233 63.007 62.100 -0.543 0.000 1.051 20 T CB -0.459 68.278 68.868 -0.218 0.000 0.959 20 T HN 0.967 nan 8.240 nan 0.000 0.525 21 G N 0.926 108.567 108.800 -1.932 0.000 2.159 21 G HA2 -0.090 3.867 3.960 -0.004 0.000 0.227 21 G HA3 -0.090 3.867 3.960 -0.004 0.000 0.227 21 G C 0.204 174.619 174.900 -0.808 0.000 0.986 21 G CA -0.173 43.886 45.100 -1.734 0.000 0.651 21 G HN 0.809 nan 8.290 nan 0.000 0.523 22 A N 0.796 123.317 122.820 -0.498 0.000 2.404 22 A HA 0.584 4.901 4.320 -0.004 0.000 0.273 22 A C 0.554 178.237 177.584 0.165 0.000 1.144 22 A CA 0.840 52.821 52.037 -0.094 0.000 0.806 22 A CB 0.256 19.229 19.000 -0.046 0.000 1.080 22 A HN 0.874 nan 8.150 nan 0.000 0.509 23 D N 2.196 122.678 120.400 0.136 0.000 2.712 23 D HA 0.548 5.186 4.640 -0.004 0.000 0.252 23 D C -2.161 174.151 176.300 0.020 0.000 1.123 23 D CA -1.270 52.845 54.000 0.192 0.000 1.109 23 D CB -0.319 40.639 40.800 0.262 0.000 1.313 23 D HN 0.154 nan 8.370 nan 0.000 0.629 24 P HA 0.089 nan 4.420 nan 0.000 0.221 24 P C 0.512 177.446 177.300 -0.609 0.000 1.150 24 P CA 0.897 63.773 63.100 -0.373 0.000 0.800 24 P CB -0.027 31.367 31.700 -0.509 0.000 0.787 25 F N -0.682 119.252 119.950 -0.026 0.000 2.639 25 F HA 0.509 5.034 4.527 -0.004 0.000 0.302 25 F C 1.312 177.099 175.800 -0.022 0.000 1.097 25 F CA -0.008 57.975 58.000 -0.027 0.000 1.294 25 F CB 0.424 39.400 39.000 -0.040 0.000 1.027 25 F HN -0.099 nan 8.300 nan 0.000 0.550 26 G N -0.340 108.494 108.800 0.057 0.000 2.523 26 G HA2 0.463 4.421 3.960 -0.004 0.000 0.291 26 G HA3 0.463 4.421 3.960 -0.004 0.000 0.291 26 G C -1.268 173.622 174.900 -0.016 0.000 1.450 26 G CA -0.556 44.559 45.100 0.026 0.000 0.790 26 G HN 0.021 nan 8.290 nan 0.000 0.496 27 V N -0.962 118.932 119.914 -0.034 0.000 3.214 27 V HA 0.829 4.947 4.120 -0.004 0.000 0.306 27 V C 1.174 177.203 176.094 -0.108 0.000 1.078 27 V CA -0.147 62.117 62.300 -0.060 0.000 1.077 27 V CB 0.860 32.655 31.823 -0.047 0.000 1.121 27 V HN 2.146 nan 8.190 nan 0.000 0.468 28 A N 1.590 124.328 122.820 -0.138 0.000 2.531 28 A HA 0.429 4.746 4.320 -0.004 0.000 0.236 28 A C 1.168 178.644 177.584 -0.179 0.000 1.062 28 A CA 0.567 52.475 52.037 -0.214 0.000 0.760 28 A CB -0.132 18.769 19.000 -0.165 0.000 0.995 28 A HN 1.758 nan 8.150 nan 0.000 0.501 29 T N -0.671 113.737 114.554 -0.244 0.000 3.040 29 T HA 0.368 4.716 4.350 -0.004 0.000 0.266 29 T C 0.535 175.142 174.700 -0.155 0.000 1.005 29 T CA -0.101 61.897 62.100 -0.170 0.000 0.906 29 T CB 0.010 68.778 68.868 -0.168 0.000 1.082 29 T HN 0.662 nan 8.240 nan 0.000 0.531 30 R N 0.413 120.807 120.500 -0.178 0.000 2.771 30 R HA 0.707 5.045 4.340 -0.004 0.000 0.274 30 R C -0.442 175.867 176.300 0.014 0.000 0.987 30 R CA -0.804 55.238 56.100 -0.097 0.000 0.908 30 R CB 1.494 31.614 30.300 -0.300 0.000 1.213 30 R HN 0.241 nan 8.270 nan 0.000 0.468 31 K N 1.276 121.773 120.400 0.163 0.000 2.258 31 K HA 0.112 4.430 4.320 -0.004 0.000 0.264 31 K C -0.003 176.699 176.600 0.171 0.000 1.007 31 K CA -0.201 56.168 56.287 0.136 0.000 0.941 31 K CB -0.064 32.508 32.500 0.120 0.000 0.966 31 K HN 0.631 nan 8.250 nan 0.000 0.480 32 N N -0.213 118.548 118.700 0.102 0.000 2.395 32 N HA 0.233 4.970 4.740 -0.004 0.000 0.246 32 N C -0.303 175.290 175.510 0.138 0.000 1.246 32 N CA -0.127 52.991 53.050 0.113 0.000 0.879 32 N CB 0.431 38.964 38.487 0.077 0.000 1.098 32 N HN 0.604 nan 8.380 nan 0.000 0.444 33 L N 1.873 123.205 121.223 0.181 0.000 2.275 33 L HA 0.283 4.620 4.340 -0.004 0.000 0.288 33 L C -0.147 176.813 176.870 0.149 0.000 1.046 33 L CA -0.464 54.480 54.840 0.173 0.000 0.805 33 L CB 0.782 43.013 42.059 0.288 0.000 1.193 33 L HN 0.518 nan 8.230 nan 0.000 0.426 34 D N 6.785 127.252 120.400 0.111 0.000 2.389 34 D HA 0.090 4.727 4.640 -0.004 0.000 0.247 34 D C -1.851 174.550 176.300 0.169 0.000 1.128 34 D CA -1.263 52.807 54.000 0.118 0.000 0.884 34 D CB 1.876 42.723 40.800 0.079 0.000 1.194 34 D HN 0.441 nan 8.370 nan 0.000 0.441 35 P HA -0.134 nan 4.420 nan 0.000 0.217 35 P C 1.709 179.172 177.300 0.271 0.000 1.150 35 P CA 0.453 63.715 63.100 0.269 0.000 0.832 35 P CB 0.253 32.116 31.700 0.271 0.000 0.787 36 V N 0.501 120.542 119.914 0.212 0.000 2.427 36 V HA -0.201 3.917 4.120 -0.004 0.000 0.248 36 V C 2.645 178.862 176.094 0.205 0.000 1.051 36 V CA 1.747 64.147 62.300 0.166 0.000 1.048 36 V CB -1.108 30.805 31.823 0.150 0.000 0.666 36 V HN 0.171 nan 8.190 nan 0.000 0.456 37 E N -0.151 120.147 120.200 0.164 0.000 2.106 37 E HA -0.193 4.154 4.350 -0.004 0.000 0.192 37 E C 2.303 178.976 176.600 0.121 0.000 0.984 37 E CA 1.179 57.651 56.400 0.121 0.000 0.806 37 E CB -0.145 29.605 29.700 0.083 0.000 0.750 37 E HN 0.590 nan 8.360 nan 0.000 0.458 38 A N 0.516 123.459 122.820 0.206 0.000 1.858 38 A HA -0.170 4.147 4.320 -0.004 0.000 0.216 38 A C 2.410 180.069 177.584 0.126 0.000 1.190 38 A CA 1.591 53.795 52.037 0.277 0.000 0.617 38 A CB -0.824 18.378 19.000 0.337 0.000 0.827 38 A HN 0.189 nan 8.150 nan 0.000 0.443 39 V N -0.306 119.635 119.914 0.046 0.000 2.255 39 V HA -0.336 3.781 4.120 -0.004 0.000 0.247 39 V C 2.377 178.339 176.094 -0.221 0.000 1.051 39 V CA 2.616 64.840 62.300 -0.128 0.000 1.018 39 V CB -1.283 30.351 31.823 -0.315 0.000 0.641 39 V HN 0.735 nan 8.190 nan 0.000 0.445 40 H N -0.174 118.838 119.070 -0.097 0.000 2.293 40 H HA -0.154 4.399 4.556 -0.004 0.000 0.300 40 H C 2.348 177.562 175.328 -0.190 0.000 1.082 40 H CA 2.008 57.979 56.048 -0.127 0.000 1.308 40 H CB -0.124 29.564 29.762 -0.122 0.000 1.375 40 H HN 0.237 nan 8.280 nan 0.000 0.495 41 K N 0.566 120.850 120.400 -0.194 0.000 2.063 41 K HA -0.095 4.222 4.320 -0.004 0.000 0.208 41 K C 1.980 178.365 176.600 -0.358 0.000 1.048 41 K CA 0.899 56.887 56.287 -0.498 0.000 0.928 41 K CB -0.241 31.517 32.500 -1.238 0.000 0.713 41 K HN 0.183 nan 8.250 nan 0.000 0.442 42 L N -0.439 120.677 121.223 -0.179 0.000 2.027 42 L HA -0.160 4.178 4.340 -0.004 0.000 0.206 42 L C 2.429 179.275 176.870 -0.041 0.000 1.074 42 L CA 1.315 56.108 54.840 -0.078 0.000 0.745 42 L CB -0.609 41.459 42.059 0.016 0.000 0.898 42 L HN 0.261 nan 8.230 nan 0.000 0.433 43 A N 0.079 122.868 122.820 -0.051 0.000 1.908 43 A HA -0.240 4.077 4.320 -0.004 0.000 0.218 43 A C 2.115 179.686 177.584 -0.022 0.000 1.181 43 A CA 1.824 53.843 52.037 -0.031 0.000 0.627 43 A CB -0.497 18.457 19.000 -0.077 0.000 0.818 43 A HN 0.483 nan 8.150 nan 0.000 0.445 44 E N -0.072 120.095 120.200 -0.055 0.000 2.085 44 E HA -0.152 4.195 4.350 -0.004 0.000 0.194 44 E C 1.772 178.354 176.600 -0.031 0.000 0.994 44 E CA 1.202 57.572 56.400 -0.051 0.000 0.801 44 E CB -0.328 29.316 29.700 -0.094 0.000 0.743 44 E HN 0.632 nan 8.360 nan 0.000 0.453 45 L N -0.636 120.564 121.223 -0.038 0.000 2.376 45 L HA 0.001 4.339 4.340 -0.004 0.000 0.219 45 L C 1.554 178.469 176.870 0.075 0.000 1.133 45 L CA 0.752 55.595 54.840 0.005 0.000 0.816 45 L CB -0.145 41.902 42.059 -0.020 0.000 0.933 45 L HN 0.420 nan 8.230 nan 0.000 0.449 46 G N -0.829 108.031 108.800 0.099 0.000 2.184 46 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.206 46 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.206 46 G C 0.349 175.407 174.900 0.264 0.000 0.995 46 G CA -0.172 45.027 45.100 0.165 0.000 0.651 46 G HN 0.451 nan 8.290 nan 0.000 0.511 47 A N -0.589 122.402 122.820 0.284 0.000 2.406 47 A HA 0.619 4.937 4.320 -0.004 0.000 0.243 47 A C 0.677 178.463 177.584 0.336 0.000 1.082 47 A CA 0.984 53.276 52.037 0.425 0.000 0.786 47 A CB 0.448 19.716 19.000 0.446 0.000 1.029 47 A HN 1.271 nan 8.150 nan 0.000 0.495 48 Y N 0.746 121.188 120.300 0.236 0.000 2.479 48 Y HA 0.429 4.977 4.550 -0.005 0.000 0.283 48 Y C 0.951 176.942 175.900 0.151 0.000 1.109 48 Y CA 0.841 59.039 58.100 0.163 0.000 1.239 48 Y CB 0.081 38.640 38.460 0.165 0.000 1.108 48 Y HN 0.843 nan 8.280 nan 0.000 0.548 49 G N 0.121 108.988 108.800 0.112 0.000 2.645 49 G HA2 0.478 4.435 3.960 -0.004 0.000 0.292 49 G HA3 0.478 4.435 3.960 -0.004 0.000 0.292 49 G C -2.206 172.837 174.900 0.240 0.000 1.415 49 G CA -0.542 44.583 45.100 0.042 0.000 0.785 49 G HN 0.166 nan 8.290 nan 0.000 0.483 50 I N 0.201 120.917 120.570 0.244 0.000 2.802 50 I HA 0.752 4.919 4.170 -0.004 0.000 0.298 50 I C -0.106 176.230 176.117 0.365 0.000 1.176 50 I CA -0.652 60.858 61.300 0.350 0.000 1.025 50 I CB 2.529 40.750 38.000 0.369 0.000 1.243 50 I HN 0.867 nan 8.210 nan 0.000 0.424 51 T N 2.783 117.560 114.554 0.372 0.000 2.926 51 T HA 0.836 5.183 4.350 -0.004 0.000 0.289 51 T C -0.788 174.196 174.700 0.474 0.000 1.054 51 T CA -0.542 61.712 62.100 0.257 0.000 1.015 51 T CB 1.884 70.839 68.868 0.145 0.000 1.167 51 T HN 0.613 nan 8.240 nan 0.000 0.526 52 F N -1.936 118.233 119.950 0.365 0.000 2.741 52 F HA 0.670 5.194 4.527 -0.004 0.000 0.311 52 F C -1.373 174.545 175.800 0.197 0.000 1.149 52 F CA -1.482 56.780 58.000 0.437 0.000 0.930 52 F CB 0.487 39.630 39.000 0.238 0.000 1.312 52 F HN 0.706 nan 8.300 nan 0.000 0.450 53 H N 1.376 120.660 119.070 0.355 0.000 2.467 53 H HA 0.243 4.796 4.556 -0.004 0.000 0.331 53 H C 0.517 176.021 175.328 0.294 0.000 1.120 53 H CA 0.206 56.314 56.048 0.099 0.000 1.270 53 H CB 1.134 30.882 29.762 -0.023 0.000 1.466 53 H HN 0.696 nan 8.280 nan 0.000 0.504 54 D N 2.037 122.632 120.400 0.324 0.000 2.154 54 D HA -0.293 4.344 4.640 -0.004 0.000 0.190 54 D C 0.520 176.952 176.300 0.220 0.000 1.003 54 D CA 1.863 56.036 54.000 0.290 0.000 0.849 54 D CB -0.514 40.399 40.800 0.188 0.000 0.942 54 D HN 0.666 nan 8.370 nan 0.000 0.446 55 N N 0.240 119.049 118.700 0.180 0.000 2.521 55 N HA -0.041 4.696 4.740 -0.004 0.000 0.188 55 N C 0.825 176.420 175.510 0.142 0.000 1.146 55 N CA 0.450 53.589 53.050 0.148 0.000 0.893 55 N CB 0.179 38.764 38.487 0.164 0.000 0.975 55 N HN 0.225 nan 8.380 nan 0.000 0.451 56 D N 0.507 121.032 120.400 0.208 0.000 2.123 56 D HA -0.072 4.565 4.640 -0.004 0.000 0.200 56 D C 1.763 178.128 176.300 0.109 0.000 0.976 56 D CA 0.750 54.895 54.000 0.241 0.000 0.831 56 D CB 0.117 41.178 40.800 0.436 0.000 0.974 56 D HN 0.188 nan 8.370 nan 0.000 0.469 57 L N 0.082 121.303 121.223 -0.003 0.000 2.189 57 L HA 0.227 4.564 4.340 -0.004 0.000 0.199 57 L C 0.424 177.237 176.870 -0.095 0.000 1.074 57 L CA 0.787 55.502 54.840 -0.209 0.000 0.783 57 L CB 0.207 41.848 42.059 -0.698 0.000 0.955 57 L HN -0.182 nan 8.230 nan 0.000 0.460 58 I N 1.067 121.617 120.570 -0.033 0.000 2.330 58 I HA 0.311 4.478 4.170 -0.004 0.000 0.289 58 I C -2.152 174.001 176.117 0.060 0.000 1.001 58 I CA -2.076 59.227 61.300 0.004 0.000 1.193 58 I CB 1.050 39.049 38.000 -0.001 0.000 1.345 58 I HN -0.002 nan 8.210 nan 0.000 0.461 59 P HA -0.061 nan 4.420 nan 0.000 0.267 59 P C 0.525 177.917 177.300 0.153 0.000 1.201 59 P CA 0.045 63.217 63.100 0.119 0.000 0.775 59 P CB 0.531 32.289 31.700 0.096 0.000 0.854 60 F N 1.750 121.740 119.950 0.066 0.000 2.171 60 F HA -0.201 4.323 4.527 -0.004 0.000 0.300 60 F C 1.654 177.496 175.800 0.069 0.000 1.090 60 F CA 1.911 59.962 58.000 0.085 0.000 1.293 60 F CB -0.247 38.831 39.000 0.130 0.000 1.013 60 F HN 0.309 nan 8.300 nan 0.000 0.486 61 D N 0.157 120.676 120.400 0.197 0.000 2.162 61 D HA 0.083 4.720 4.640 -0.004 0.000 0.203 61 D C 0.901 177.224 176.300 0.039 0.000 0.967 61 D CA 0.823 54.894 54.000 0.119 0.000 0.840 61 D CB -0.250 40.633 40.800 0.139 0.000 0.972 61 D HN 0.260 nan 8.370 nan 0.000 0.482 62 A N 0.842 123.683 122.820 0.035 0.000 2.622 62 A HA 0.121 4.438 4.320 -0.004 0.000 0.235 62 A C 0.866 178.445 177.584 -0.009 0.000 1.013 62 A CA 0.735 52.780 52.037 0.014 0.000 0.765 62 A CB -0.255 18.751 19.000 0.011 0.000 0.921 62 A HN 0.309 nan 8.150 nan 0.000 0.506 63 T N -0.497 114.056 114.554 -0.002 0.000 2.847 63 T HA 0.570 4.917 4.350 -0.004 0.000 0.279 63 T C 1.394 176.087 174.700 -0.012 0.000 0.984 63 T CA 0.433 62.528 62.100 -0.010 0.000 0.988 63 T CB 0.963 69.830 68.868 -0.001 0.000 1.040 63 T HN 1.133 nan 8.240 nan 0.000 0.528 64 E N 0.578 120.769 120.200 -0.015 0.000 2.085 64 E HA -0.059 4.288 4.350 -0.004 0.000 0.194 64 E C 2.457 179.056 176.600 -0.001 0.000 0.994 64 E CA 2.032 58.424 56.400 -0.012 0.000 0.801 64 E CB -1.364 28.328 29.700 -0.013 0.000 0.743 64 E HN 0.963 nan 8.360 nan 0.000 0.453 65 A N 0.979 123.801 122.820 0.002 0.000 1.858 65 A HA -0.208 4.109 4.320 -0.004 0.000 0.216 65 A C 2.246 179.836 177.584 0.010 0.000 1.190 65 A CA 1.926 53.968 52.037 0.008 0.000 0.617 65 A CB -0.427 18.578 19.000 0.008 0.000 0.827 65 A HN 0.585 nan 8.150 nan 0.000 0.443 66 E N -0.719 119.486 120.200 0.009 0.000 2.110 66 E HA -0.214 4.133 4.350 -0.004 0.000 0.193 66 E C 2.199 178.805 176.600 0.010 0.000 0.988 66 E CA 1.305 57.712 56.400 0.012 0.000 0.804 66 E CB -0.211 29.497 29.700 0.013 0.000 0.745 66 E HN 0.645 nan 8.360 nan 0.000 0.458 67 R N 1.125 121.627 120.500 0.004 0.000 2.094 67 R HA -0.209 4.128 4.340 -0.004 0.000 0.239 67 R C 1.942 178.248 176.300 0.010 0.000 1.137 67 R CA 1.716 57.816 56.100 0.001 0.000 0.943 67 R CB -0.009 30.289 30.300 -0.004 0.000 0.850 67 R HN 0.033 nan 8.270 nan 0.000 0.433 68 E N 0.708 120.917 120.200 0.016 0.000 2.153 68 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 68 E C 1.753 178.371 176.600 0.029 0.000 0.988 68 E CA 0.801 57.216 56.400 0.025 0.000 0.811 68 E CB -0.212 29.502 29.700 0.023 0.000 0.746 68 E HN 0.270 nan 8.360 nan 0.000 0.466 69 K N 1.094 121.509 120.400 0.026 0.000 1.985 69 K HA -0.074 4.243 4.320 -0.004 0.000 0.210 69 K C 2.277 178.900 176.600 0.039 0.000 1.047 69 K CA 0.811 57.116 56.287 0.030 0.000 0.932 69 K CB -0.487 32.028 32.500 0.025 0.000 0.716 69 K HN 0.124 nan 8.250 nan 0.000 0.439 70 I N 1.432 122.022 120.570 0.032 0.000 2.118 70 I HA -0.347 3.821 4.170 -0.004 0.000 0.241 70 I C 2.429 178.581 176.117 0.058 0.000 1.070 70 I CA 1.279 62.599 61.300 0.033 0.000 1.327 70 I CB -0.333 37.664 38.000 -0.006 0.000 1.034 70 I HN 0.112 nan 8.210 nan 0.000 0.405 71 L N 0.353 121.603 121.223 0.045 0.000 2.131 71 L HA -0.148 4.189 4.340 -0.004 0.000 0.210 71 L C 2.657 179.600 176.870 0.122 0.000 1.092 71 L CA 1.463 56.353 54.840 0.083 0.000 0.759 71 L CB -1.124 40.969 42.059 0.057 0.000 0.903 71 L HN 0.366 nan 8.230 nan 0.000 0.435 72 G N -0.299 108.552 108.800 0.085 0.000 2.404 72 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.215 72 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.215 72 G C 1.125 176.069 174.900 0.075 0.000 1.174 72 G CA 0.754 45.896 45.100 0.069 0.000 0.780 72 G HN 0.286 nan 8.290 nan 0.000 0.537 73 D N 0.111 120.563 120.400 0.086 0.000 2.097 73 D HA -0.092 4.545 4.640 -0.004 0.000 0.195 73 D C 1.995 178.352 176.300 0.095 0.000 0.989 73 D CA 0.501 54.552 54.000 0.085 0.000 0.827 73 D CB -0.432 40.423 40.800 0.092 0.000 0.966 73 D HN 0.269 nan 8.370 nan 0.000 0.456 74 F N 1.656 121.599 119.950 -0.011 0.000 2.075 74 F HA -0.170 4.354 4.527 -0.005 0.000 0.297 74 F C 1.937 177.725 175.800 -0.020 0.000 1.113 74 F CA 1.452 59.431 58.000 -0.033 0.000 1.218 74 F CB -0.383 38.563 39.000 -0.090 0.000 0.984 74 F HN -0.127 nan 8.300 nan 0.000 0.472 75 N N -0.443 118.317 118.700 0.099 0.000 2.223 75 N HA -0.227 4.511 4.740 -0.004 0.000 0.185 75 N C 1.723 177.203 175.510 -0.051 0.000 1.016 75 N CA 1.073 54.134 53.050 0.019 0.000 0.863 75 N CB -0.233 38.301 38.487 0.078 0.000 0.983 75 N HN 0.272 nan 8.380 nan 0.000 0.429 76 Q N 0.911 120.691 119.800 -0.032 0.000 2.020 76 Q HA 0.002 4.340 4.340 -0.004 0.000 0.202 76 Q C 1.941 177.900 176.000 -0.068 0.000 0.982 76 Q CA 1.896 57.684 55.803 -0.027 0.000 0.838 76 Q CB -0.530 28.213 28.738 0.009 0.000 0.899 76 Q HN 0.377 nan 8.270 nan 0.000 0.423 77 A N 0.187 122.931 122.820 -0.126 0.000 1.908 77 A HA -0.155 4.162 4.320 -0.004 0.000 0.218 77 A C 2.162 179.535 177.584 -0.352 0.000 1.181 77 A CA 1.565 53.461 52.037 -0.234 0.000 0.627 77 A CB -0.878 17.954 19.000 -0.280 0.000 0.818 77 A HN 0.456 nan 8.150 nan 0.000 0.445 78 L N -0.613 120.391 121.223 -0.366 0.000 2.012 78 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 78 L C 3.216 179.981 176.870 -0.175 0.000 1.073 78 L CA 2.065 56.729 54.840 -0.293 0.000 0.748 78 L CB -0.910 40.987 42.059 -0.270 0.000 0.891 78 L HN 0.541 nan 8.230 nan 0.000 0.431 79 K N 0.220 120.546 120.400 -0.122 0.000 1.978 79 K HA -0.245 4.072 4.320 -0.004 0.000 0.214 79 K C 1.730 178.292 176.600 -0.063 0.000 1.049 79 K CA 2.140 58.386 56.287 -0.069 0.000 0.939 79 K CB -1.349 31.128 32.500 -0.039 0.000 0.721 79 K HN 0.315 nan 8.250 nan 0.000 0.441 80 D N 0.262 120.629 120.400 -0.055 0.000 2.133 80 D HA -0.167 4.470 4.640 -0.004 0.000 0.192 80 D C 2.166 178.442 176.300 -0.039 0.000 1.001 80 D CA 2.805 56.799 54.000 -0.010 0.000 0.844 80 D CB -0.550 40.305 40.800 0.093 0.000 0.944 80 D HN 0.715 nan 8.370 nan 0.000 0.447 81 T N -4.435 110.044 114.554 -0.124 0.000 3.051 81 T HA 0.335 4.682 4.350 -0.004 0.000 0.255 81 T C 1.755 176.395 174.700 -0.100 0.000 1.085 81 T CA 0.998 63.019 62.100 -0.132 0.000 1.109 81 T CB 0.607 69.316 68.868 -0.265 0.000 0.921 81 T HN 0.275 nan 8.240 nan 0.000 0.488 82 G N 1.357 110.095 108.800 -0.102 0.000 2.175 82 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.244 82 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.244 82 G C -0.003 174.822 174.900 -0.125 0.000 0.982 82 G CA 0.057 45.105 45.100 -0.087 0.000 0.641 82 G HN 0.635 nan 8.290 nan 0.000 0.527 83 L N 1.249 122.384 121.223 -0.147 0.000 2.453 83 L HA 0.317 4.654 4.340 -0.004 0.000 0.272 83 L C 0.947 177.717 176.870 -0.167 0.000 1.182 83 L CA -0.146 54.595 54.840 -0.165 0.000 0.858 83 L CB 0.435 42.425 42.059 -0.114 0.000 1.120 83 L HN 0.037 nan 8.230 nan 0.000 0.474 84 K N 2.289 122.535 120.400 -0.257 0.000 2.148 84 K HA 0.506 4.823 4.320 -0.004 0.000 0.239 84 K C -0.614 175.962 176.600 -0.040 0.000 1.018 84 K CA -0.678 55.500 56.287 -0.183 0.000 0.923 84 K CB 1.766 34.080 32.500 -0.309 0.000 1.117 84 K HN 0.245 nan 8.250 nan 0.000 0.477 85 V N 3.184 123.127 119.914 0.048 0.000 2.320 85 V HA 0.130 4.248 4.120 -0.004 0.000 0.268 85 V C -1.971 174.169 176.094 0.076 0.000 1.021 85 V CA -1.154 61.232 62.300 0.143 0.000 0.813 85 V CB 1.133 33.121 31.823 0.274 0.000 1.054 85 V HN 0.571 nan 8.190 nan 0.000 0.444 86 P HA 0.064 nan 4.420 nan 0.000 0.227 86 P C 0.299 177.614 177.300 0.025 0.000 1.161 86 P CA 0.796 63.941 63.100 0.075 0.000 0.788 86 P CB 0.454 32.242 31.700 0.147 0.000 0.822 87 M N -0.213 119.360 119.600 -0.044 0.000 2.484 87 M HA 0.405 4.883 4.480 -0.004 0.000 0.289 87 M C -2.114 174.015 176.300 -0.285 0.000 1.206 87 M CA -0.979 54.207 55.300 -0.189 0.000 0.892 87 M CB 2.484 34.855 32.600 -0.383 0.000 1.712 87 M HN -0.409 nan 8.290 nan 0.000 0.462 88 V N 2.071 121.779 119.914 -0.343 0.000 2.876 88 V HA 0.840 4.957 4.120 -0.004 0.000 0.312 88 V C -0.426 175.297 176.094 -0.619 0.000 1.085 88 V CA -0.438 61.557 62.300 -0.508 0.000 0.945 88 V CB 2.189 33.770 31.823 -0.404 0.000 1.017 88 V HN 0.994 nan 8.190 nan 0.000 0.428 89 T N 1.522 115.715 114.554 -0.603 0.000 2.841 89 T HA 0.608 4.955 4.350 -0.004 0.000 0.296 89 T C -0.854 173.637 174.700 -0.348 0.000 1.166 89 T CA -0.231 61.455 62.100 -0.690 0.000 1.007 89 T CB 2.068 70.559 68.868 -0.628 0.000 1.253 89 T HN 0.754 nan 8.240 nan 0.000 0.511 90 T N 3.216 117.630 114.554 -0.233 0.000 2.859 90 T HA 0.443 4.791 4.350 -0.004 0.000 0.281 90 T C -0.186 174.530 174.700 0.026 0.000 1.005 90 T CA -0.776 61.309 62.100 -0.026 0.000 1.025 90 T CB 0.971 69.843 68.868 0.007 0.000 0.977 90 T HN 0.535 nan 8.240 nan 0.000 0.458 91 N N 2.890 121.559 118.700 -0.051 0.000 2.401 91 N HA 0.164 4.902 4.740 -0.004 0.000 0.255 91 N C -0.528 174.660 175.510 -0.536 0.000 1.110 91 N CA -0.247 52.539 53.050 -0.439 0.000 0.949 91 N CB 0.162 38.292 38.487 -0.595 0.000 1.110 91 N HN 0.578 nan 8.380 nan 0.000 0.490 92 L N 4.888 125.761 121.223 -0.584 0.000 3.168 92 L HA 0.281 4.618 4.340 -0.004 0.000 0.277 92 L C -0.064 176.494 176.870 -0.519 0.000 1.308 92 L CA -0.184 54.069 54.840 -0.978 0.000 0.976 92 L CB -0.286 41.236 42.059 -0.896 0.000 1.383 92 L HN 0.517 nan 8.230 nan 0.000 0.572 93 F N -5.384 114.470 119.950 -0.161 0.000 2.897 93 F HA 0.248 4.772 4.527 -0.005 0.000 0.377 93 F C 1.613 177.481 175.800 0.114 0.000 0.917 93 F CA -0.176 57.815 58.000 -0.016 0.000 1.079 93 F CB -0.226 38.703 39.000 -0.119 0.000 1.068 93 F HN -0.139 nan 8.300 nan 0.000 0.581 94 S N -0.583 115.004 115.700 -0.187 0.000 2.388 94 S HA -0.041 4.426 4.470 -0.004 0.000 0.223 94 S C 0.556 175.155 174.600 -0.000 0.000 1.034 94 S CA 0.669 58.863 58.200 -0.009 0.000 0.963 94 S CB -0.647 62.487 63.200 -0.111 0.000 0.827 94 S HN 0.530 nan 8.310 nan 0.000 0.481 95 H N 3.106 122.104 119.070 -0.120 0.000 2.928 95 H HA 0.111 4.664 4.556 -0.004 0.000 0.338 95 H C -1.944 173.258 175.328 -0.209 0.000 1.047 95 H CA -1.109 54.760 56.048 -0.299 0.000 1.435 95 H CB 0.730 30.079 29.762 -0.687 0.000 1.428 95 H HN -0.092 nan 8.280 nan 0.000 0.590 96 P HA -0.227 nan 4.420 nan 0.000 0.218 96 P C 1.496 178.759 177.300 -0.062 0.000 1.146 96 P CA 0.851 63.845 63.100 -0.178 0.000 0.813 96 P CB 0.164 31.703 31.700 -0.269 0.000 0.778 97 V N -1.396 118.515 119.914 -0.006 0.000 2.490 97 V HA -0.193 3.924 4.120 -0.004 0.000 0.250 97 V C 1.260 177.235 176.094 -0.199 0.000 1.061 97 V CA 1.665 63.861 62.300 -0.172 0.000 1.064 97 V CB -0.956 30.639 31.823 -0.379 0.000 0.670 97 V HN -0.026 nan 8.190 nan 0.000 0.461 98 F N 1.230 121.251 119.950 0.119 0.000 2.676 98 F HA 0.199 4.723 4.527 -0.004 0.000 0.300 98 F C 1.941 177.761 175.800 0.034 0.000 1.160 98 F CA 0.061 58.105 58.000 0.073 0.000 1.401 98 F CB -0.921 38.107 39.000 0.047 0.000 1.037 98 F HN 0.308 nan 8.300 nan 0.000 0.522 99 K N -0.424 120.054 120.400 0.131 0.000 2.209 99 K HA -0.203 4.114 4.320 -0.004 0.000 0.204 99 K C 0.879 177.516 176.600 0.061 0.000 1.048 99 K CA 2.002 58.332 56.287 0.072 0.000 0.940 99 K CB -0.162 32.355 32.500 0.030 0.000 0.729 99 K HN 0.169 nan 8.250 nan 0.000 0.451 100 D N 0.223 120.674 120.400 0.084 0.000 2.431 100 D HA 0.197 4.834 4.640 -0.004 0.000 0.213 100 D C 0.055 176.401 176.300 0.077 0.000 1.130 100 D CA 0.637 54.676 54.000 0.065 0.000 0.834 100 D CB 0.931 41.775 40.800 0.073 0.000 0.985 100 D HN 0.469 nan 8.370 nan 0.000 0.504 101 G N -1.886 106.980 108.800 0.109 0.000 2.408 101 G HA2 0.248 4.206 3.960 -0.004 0.000 0.682 101 G HA3 0.248 4.206 3.960 -0.004 0.000 0.682 101 G C 0.466 175.491 174.900 0.207 0.000 1.303 101 G CA -0.353 44.797 45.100 0.085 0.000 0.966 101 G HN 0.287 nan 8.290 nan 0.000 0.560 102 G N -1.315 107.539 108.800 0.089 0.000 2.529 102 G HA2 0.451 4.408 3.960 -0.004 0.000 0.220 102 G HA3 0.451 4.408 3.960 -0.004 0.000 0.220 102 G C 1.393 176.455 174.900 0.270 0.000 1.976 102 G CA 1.043 46.211 45.100 0.114 0.000 0.789 102 G HN 0.528 nan 8.290 nan 0.000 0.695 103 F N 2.279 122.248 119.950 0.031 0.000 2.192 103 F HA -0.032 4.493 4.527 -0.004 0.000 0.301 103 F C 2.807 178.649 175.800 0.070 0.000 1.079 103 F CA 1.549 59.578 58.000 0.049 0.000 1.303 103 F CB -0.999 38.021 39.000 0.033 0.000 1.024 103 F HN 0.297 nan 8.300 nan 0.000 0.494 104 T N -3.975 110.741 114.554 0.271 0.000 3.215 104 T HA 0.207 4.555 4.350 -0.004 0.000 0.271 104 T C 0.598 175.413 174.700 0.192 0.000 1.012 104 T CA -0.120 62.109 62.100 0.216 0.000 0.899 104 T CB -0.310 68.720 68.868 0.270 0.000 1.089 104 T HN -0.001 nan 8.240 nan 0.000 0.552 105 S N 1.363 117.176 115.700 0.188 0.000 2.558 105 S HA 0.100 4.567 4.470 -0.004 0.000 0.288 105 S C 1.333 176.015 174.600 0.137 0.000 1.318 105 S CA -0.429 57.870 58.200 0.166 0.000 1.056 105 S CB 0.158 63.473 63.200 0.192 0.000 0.853 105 S HN 0.447 nan 8.310 nan 0.000 0.505 106 N N 2.497 121.267 118.700 0.115 0.000 2.244 106 N HA -0.054 4.683 4.740 -0.004 0.000 0.183 106 N C 0.266 175.826 175.510 0.083 0.000 1.016 106 N CA 0.653 53.759 53.050 0.094 0.000 0.866 106 N CB -0.300 38.237 38.487 0.083 0.000 0.980 106 N HN 0.695 nan 8.380 nan 0.000 0.430 107 D N 0.783 121.234 120.400 0.086 0.000 2.371 107 D HA -0.021 4.616 4.640 -0.004 0.000 0.256 107 D C 1.081 177.437 176.300 0.093 0.000 1.193 107 D CA -0.019 54.028 54.000 0.077 0.000 0.881 107 D CB 0.934 41.778 40.800 0.072 0.000 1.143 107 D HN 0.086 nan 8.370 nan 0.000 0.473 108 R N 2.382 122.927 120.500 0.076 0.000 2.092 108 R HA -0.152 4.185 4.340 -0.004 0.000 0.231 108 R C 2.118 178.474 176.300 0.092 0.000 1.119 108 R CA 1.651 57.797 56.100 0.077 0.000 0.970 108 R CB 0.016 30.349 30.300 0.055 0.000 0.864 108 R HN 0.510 nan 8.270 nan 0.000 0.440 109 S N 0.113 115.864 115.700 0.085 0.000 2.402 109 S HA -0.093 4.374 4.470 -0.004 0.000 0.229 109 S C 1.987 176.680 174.600 0.155 0.000 1.021 109 S CA 0.998 59.255 58.200 0.095 0.000 0.974 109 S CB -0.339 62.894 63.200 0.055 0.000 0.800 109 S HN 0.373 nan 8.310 nan 0.000 0.484 110 I N 1.687 122.357 120.570 0.166 0.000 2.315 110 I HA -0.116 4.051 4.170 -0.004 0.000 0.248 110 I C 2.989 179.299 176.117 0.322 0.000 1.117 110 I CA 1.019 62.474 61.300 0.259 0.000 1.404 110 I CB -0.338 37.784 38.000 0.202 0.000 1.071 110 I HN 0.250 nan 8.210 nan 0.000 0.419 111 R N 0.835 121.476 120.500 0.234 0.000 2.083 111 R HA -0.140 4.197 4.340 -0.004 0.000 0.237 111 R C 2.452 178.875 176.300 0.205 0.000 1.137 111 R CA 1.302 57.538 56.100 0.226 0.000 0.951 111 R CB -0.447 29.947 30.300 0.157 0.000 0.851 111 R HN 0.373 nan 8.270 nan 0.000 0.434 112 R N -0.063 120.538 120.500 0.169 0.000 2.083 112 R HA -0.159 4.178 4.340 -0.004 0.000 0.237 112 R C 2.219 178.642 176.300 0.206 0.000 1.137 112 R CA 1.674 57.859 56.100 0.142 0.000 0.951 112 R CB -0.518 29.855 30.300 0.121 0.000 0.851 112 R HN 0.181 nan 8.270 nan 0.000 0.434 113 F N 1.496 121.529 119.950 0.138 0.000 2.102 113 F HA -0.130 4.394 4.527 -0.004 0.000 0.298 113 F C 2.279 178.241 175.800 0.269 0.000 1.105 113 F CA 1.320 59.419 58.000 0.166 0.000 1.239 113 F CB -0.467 38.608 39.000 0.124 0.000 0.991 113 F HN -0.016 nan 8.300 nan 0.000 0.474 114 A N 0.221 123.160 122.820 0.199 0.000 1.933 114 A HA -0.140 4.177 4.320 -0.004 0.000 0.218 114 A C 2.108 179.780 177.584 0.146 0.000 1.175 114 A CA 1.640 53.752 52.037 0.124 0.000 0.628 114 A CB -1.240 17.907 19.000 0.246 0.000 0.814 114 A HN 0.493 nan 8.150 nan 0.000 0.444 115 L N -0.264 121.101 121.223 0.237 0.000 2.056 115 L HA -0.017 4.320 4.340 -0.004 0.000 0.207 115 L C 2.600 179.487 176.870 0.028 0.000 1.078 115 L CA 2.187 57.137 54.840 0.183 0.000 0.749 115 L CB -0.795 41.248 42.059 -0.027 0.000 0.901 115 L HN 0.319 nan 8.230 nan 0.000 0.433 116 A N -0.779 122.029 122.820 -0.020 0.000 1.930 116 A HA -0.219 4.098 4.320 -0.004 0.000 0.217 116 A C 2.437 180.013 177.584 -0.014 0.000 1.175 116 A CA 1.696 53.702 52.037 -0.051 0.000 0.627 116 A CB -0.573 18.456 19.000 0.048 0.000 0.815 116 A HN 0.484 nan 8.150 nan 0.000 0.443 117 K N -0.252 120.081 120.400 -0.110 0.000 2.063 117 K HA -0.116 4.201 4.320 -0.004 0.000 0.208 117 K C 1.841 178.449 176.600 0.015 0.000 1.048 117 K CA 1.674 57.895 56.287 -0.109 0.000 0.928 117 K CB -0.259 32.059 32.500 -0.303 0.000 0.713 117 K HN 0.249 nan 8.250 nan 0.000 0.442 118 V N 1.655 121.592 119.914 0.038 0.000 2.270 118 V HA -0.259 3.858 4.120 -0.004 0.000 0.245 118 V C 2.330 178.414 176.094 -0.017 0.000 1.043 118 V CA 1.605 63.979 62.300 0.124 0.000 1.014 118 V CB -0.338 31.639 31.823 0.257 0.000 0.645 118 V HN 0.330 nan 8.190 nan 0.000 0.447 119 L N -0.777 120.356 121.223 -0.150 0.000 2.012 119 L HA -0.270 4.067 4.340 -0.004 0.000 0.210 119 L C 2.516 179.193 176.870 -0.321 0.000 1.073 119 L CA 2.190 56.789 54.840 -0.402 0.000 0.748 119 L CB -0.871 40.822 42.059 -0.610 0.000 0.891 119 L HN 0.435 nan 8.230 nan 0.000 0.431 120 H N -1.125 117.887 119.070 -0.097 0.000 2.352 120 H HA -0.186 4.368 4.556 -0.004 0.000 0.299 120 H C 2.161 177.510 175.328 0.035 0.000 1.097 120 H CA 1.731 57.769 56.048 -0.017 0.000 1.311 120 H CB -0.018 29.732 29.762 -0.021 0.000 1.377 120 H HN 0.255 nan 8.280 nan 0.000 0.504 121 N N 0.464 119.262 118.700 0.163 0.000 2.289 121 N HA -0.100 4.637 4.740 -0.004 0.000 0.184 121 N C 1.569 177.172 175.510 0.154 0.000 1.016 121 N CA 0.749 53.924 53.050 0.209 0.000 0.872 121 N CB -0.107 38.563 38.487 0.305 0.000 0.973 121 N HN 0.344 nan 8.380 nan 0.000 0.433 122 I N 0.187 120.713 120.570 -0.073 0.000 2.315 122 I HA -0.234 3.934 4.170 -0.004 0.000 0.248 122 I C 1.453 177.529 176.117 -0.069 0.000 1.117 122 I CA 0.931 62.105 61.300 -0.212 0.000 1.404 122 I CB -0.224 37.667 38.000 -0.182 0.000 1.071 122 I HN 0.100 nan 8.210 nan 0.000 0.419 123 D N 0.795 121.245 120.400 0.082 0.000 2.092 123 D HA -0.199 4.438 4.640 -0.004 0.000 0.193 123 D C 2.020 178.298 176.300 -0.037 0.000 0.994 123 D CA 1.249 55.276 54.000 0.045 0.000 0.828 123 D CB -0.456 40.472 40.800 0.212 0.000 0.963 123 D HN 0.182 nan 8.370 nan 0.000 0.450 124 L N 0.803 122.062 121.223 0.059 0.000 2.079 124 L HA -0.104 4.233 4.340 -0.004 0.000 0.210 124 L C 2.075 178.980 176.870 0.059 0.000 1.081 124 L CA 1.932 56.825 54.840 0.088 0.000 0.752 124 L CB -0.734 41.419 42.059 0.158 0.000 0.896 124 L HN -0.015 nan 8.230 nan 0.000 0.433 125 A N -0.123 122.723 122.820 0.043 0.000 1.865 125 A HA -0.176 4.141 4.320 -0.004 0.000 0.217 125 A C 2.503 180.041 177.584 -0.076 0.000 1.191 125 A CA 2.302 54.360 52.037 0.035 0.000 0.623 125 A CB -1.411 17.698 19.000 0.182 0.000 0.826 125 A HN 0.622 nan 8.150 nan 0.000 0.444 126 A N -0.712 121.940 122.820 -0.281 0.000 1.883 126 A HA -0.229 4.089 4.320 -0.004 0.000 0.217 126 A C 2.043 179.500 177.584 -0.211 0.000 1.186 126 A CA 1.926 53.706 52.037 -0.429 0.000 0.624 126 A CB -0.679 17.573 19.000 -1.247 0.000 0.822 126 A HN 0.669 nan 8.150 nan 0.000 0.444 127 E N -0.881 119.233 120.200 -0.143 0.000 2.097 127 E HA -0.205 4.142 4.350 -0.004 0.000 0.196 127 E C 1.871 178.488 176.600 0.029 0.000 1.000 127 E CA 1.509 57.894 56.400 -0.026 0.000 0.804 127 E CB -0.149 29.562 29.700 0.019 0.000 0.740 127 E HN 0.553 nan 8.360 nan 0.000 0.454 128 M N -1.245 118.393 119.600 0.063 0.000 2.492 128 M HA 0.034 4.512 4.480 -0.004 0.000 0.262 128 M C 1.491 177.838 176.300 0.079 0.000 1.090 128 M CA 1.226 56.598 55.300 0.121 0.000 1.110 128 M CB 0.334 33.063 32.600 0.216 0.000 1.407 128 M HN 0.365 nan 8.290 nan 0.000 0.470 129 G N 0.893 109.712 108.800 0.032 0.000 2.132 129 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.234 129 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.234 129 G C 0.284 175.196 174.900 0.021 0.000 0.989 129 G CA 0.178 45.290 45.100 0.020 0.000 0.676 129 G HN 0.750 nan 8.290 nan 0.000 0.522 130 A N -0.124 122.708 122.820 0.020 0.000 2.445 130 A HA 0.597 4.915 4.320 -0.004 0.000 0.242 130 A C 1.256 178.854 177.584 0.023 0.000 1.075 130 A CA 0.892 52.940 52.037 0.018 0.000 0.777 130 A CB 0.319 19.321 19.000 0.003 0.000 1.013 130 A HN 0.378 nan 8.150 nan 0.000 0.493 131 E N 0.642 120.860 120.200 0.030 0.000 2.389 131 E HA 0.053 4.401 4.350 -0.004 0.000 0.199 131 E C -0.295 176.340 176.600 0.059 0.000 0.978 131 E CA 0.696 57.114 56.400 0.030 0.000 0.912 131 E CB 0.321 30.027 29.700 0.010 0.000 0.907 131 E HN 0.636 nan 8.360 nan 0.000 0.494 132 T N 1.191 115.785 114.554 0.067 0.000 2.848 132 T HA 0.411 4.758 4.350 -0.004 0.000 0.285 132 T C -1.151 173.587 174.700 0.064 0.000 0.995 132 T CA -0.542 61.609 62.100 0.085 0.000 0.970 132 T CB 1.239 70.131 68.868 0.040 0.000 0.976 132 T HN -0.056 nan 8.240 nan 0.000 0.441 133 F N 3.942 123.883 119.950 -0.015 0.000 2.375 133 F HA 0.607 5.131 4.527 -0.004 0.000 0.361 133 F C -0.434 175.346 175.800 -0.033 0.000 1.117 133 F CA -0.745 57.234 58.000 -0.036 0.000 1.037 133 F CB 0.627 39.638 39.000 0.019 0.000 1.192 133 F HN 0.293 nan 8.300 nan 0.000 0.452 134 V N 7.082 126.689 119.914 -0.511 0.000 2.686 134 V HA 0.348 4.466 4.120 -0.004 0.000 0.295 134 V C 0.038 175.920 176.094 -0.353 0.000 1.057 134 V CA -0.443 61.662 62.300 -0.325 0.000 1.012 134 V CB 1.748 33.375 31.823 -0.326 0.000 1.006 134 V HN 0.723 nan 8.190 nan 0.000 0.477 135 M N 4.535 124.074 119.600 -0.101 0.000 2.035 135 M HA 0.270 4.747 4.480 -0.004 0.000 0.286 135 M C -1.681 174.654 176.300 0.059 0.000 0.907 135 M CA -0.170 55.107 55.300 -0.038 0.000 0.935 135 M CB 1.704 34.332 32.600 0.047 0.000 1.557 135 M HN 0.783 nan 8.290 nan 0.000 0.426 136 W N 3.930 125.150 121.300 -0.134 0.000 2.278 136 W HA 0.629 5.287 4.660 -0.005 0.000 0.317 136 W C 0.090 176.527 176.519 -0.136 0.000 1.030 136 W CA -0.911 56.367 57.345 -0.113 0.000 1.334 136 W CB 1.188 30.575 29.460 -0.122 0.000 1.215 136 W HN 0.698 nan 8.180 nan 0.000 0.405 137 G N 3.946 112.407 108.800 -0.564 0.000 3.343 137 G HA2 0.283 4.240 3.960 -0.004 0.000 0.264 137 G HA3 0.283 4.240 3.960 -0.004 0.000 0.264 137 G C 0.958 175.264 174.900 -0.990 0.000 0.884 137 G CA 0.040 44.765 45.100 -0.625 0.000 1.916 137 G HN 0.846 nan 8.290 nan 0.000 0.618 138 G N 1.184 108.968 108.800 -1.694 0.000 2.448 138 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.219 138 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.219 138 G C 1.640 176.055 174.900 -0.808 0.000 1.127 138 G CA 0.141 44.085 45.100 -1.927 0.000 0.766 138 G HN 0.455 nan 8.290 nan 0.000 0.552 139 R N 0.347 120.543 120.500 -0.508 0.000 2.432 139 R HA 0.123 4.460 4.340 -0.004 0.000 0.260 139 R C -0.346 175.805 176.300 -0.248 0.000 0.935 139 R CA -0.040 55.898 56.100 -0.270 0.000 1.080 139 R CB 0.507 30.750 30.300 -0.094 0.000 1.155 139 R HN 0.277 nan 8.270 nan 0.000 0.531 140 E N 1.571 121.586 120.200 -0.307 0.000 2.003 140 E HA 0.393 4.741 4.350 -0.004 0.000 0.279 140 E C 0.644 176.890 176.600 -0.591 0.000 1.132 140 E CA -0.049 56.216 56.400 -0.225 0.000 0.888 140 E CB 0.888 30.544 29.700 -0.073 0.000 1.056 140 E HN 0.361 nan 8.360 nan 0.000 0.399 141 G N 1.199 109.542 108.800 -0.761 0.000 2.455 141 G HA2 0.376 4.333 3.960 -0.004 0.000 0.223 141 G HA3 0.376 4.333 3.960 -0.004 0.000 0.223 141 G C -1.010 173.533 174.900 -0.595 0.000 1.226 141 G CA 0.004 44.385 45.100 -1.199 0.000 0.948 141 G HN 0.670 nan 8.290 nan 0.000 0.478 142 S N -1.712 113.730 115.700 -0.431 0.000 2.611 142 S HA 0.671 5.138 4.470 -0.004 0.000 0.268 142 S C -0.213 174.208 174.600 -0.298 0.000 1.156 142 S CA 0.011 58.062 58.200 -0.249 0.000 0.817 142 S CB 2.114 65.239 63.200 -0.124 0.000 1.122 142 S HN 0.537 nan 8.310 nan 0.000 0.466 143 E N -0.613 119.335 120.200 -0.421 0.000 2.340 143 E HA 0.327 4.675 4.350 -0.004 0.000 0.198 143 E C -0.931 175.183 176.600 -0.811 0.000 0.961 143 E CA 0.693 56.666 56.400 -0.713 0.000 0.905 143 E CB 0.112 29.192 29.700 -1.034 0.000 0.884 143 E HN 0.611 nan 8.360 nan 0.000 0.491 144 Y N 0.404 120.693 120.300 -0.019 0.000 2.393 144 Y HA 0.288 4.836 4.550 -0.004 0.000 0.341 144 Y C 0.744 176.651 175.900 0.011 0.000 0.988 144 Y CA -1.334 56.765 58.100 -0.002 0.000 1.078 144 Y CB 1.218 39.680 38.460 0.003 0.000 1.203 144 Y HN -0.193 nan 8.280 nan 0.000 0.453 145 D N 2.016 122.505 120.400 0.147 0.000 2.219 145 D HA -0.068 4.569 4.640 -0.004 0.000 0.205 145 D C 1.831 178.199 176.300 0.113 0.000 0.970 145 D CA 1.357 55.419 54.000 0.104 0.000 0.851 145 D CB -0.097 40.751 40.800 0.080 0.000 0.943 145 D HN 0.911 nan 8.370 nan 0.000 0.488 146 G N -0.131 108.743 108.800 0.123 0.000 3.233 146 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.227 146 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.227 146 G C 1.424 176.386 174.900 0.103 0.000 1.175 146 G CA -0.145 45.012 45.100 0.095 0.000 0.781 146 G HN 0.080 nan 8.290 nan 0.000 0.542 147 S N 0.046 115.827 115.700 0.135 0.000 2.453 147 S HA 0.103 4.571 4.470 -0.004 0.000 0.231 147 S C 0.973 175.645 174.600 0.120 0.000 1.005 147 S CA 0.745 59.025 58.200 0.133 0.000 0.949 147 S CB 0.152 63.447 63.200 0.158 0.000 0.774 147 S HN 0.167 nan 8.310 nan 0.000 0.510 148 K N 1.521 122.000 120.400 0.133 0.000 2.385 148 K HA 0.291 4.608 4.320 -0.004 0.000 0.248 148 K C -1.326 175.332 176.600 0.096 0.000 0.955 148 K CA -0.652 55.720 56.287 0.142 0.000 0.816 148 K CB 1.374 34.031 32.500 0.262 0.000 1.250 148 K HN -0.059 nan 8.250 nan 0.000 0.434 149 D N 3.252 123.690 120.400 0.063 0.000 2.396 149 D HA 0.136 4.773 4.640 -0.004 0.000 0.225 149 D C 0.958 177.252 176.300 -0.010 0.000 1.121 149 D CA -0.237 53.780 54.000 0.028 0.000 0.853 149 D CB 0.688 41.499 40.800 0.019 0.000 1.043 149 D HN 0.396 nan 8.370 nan 0.000 0.500 150 L N 3.408 124.624 121.223 -0.011 0.000 2.079 150 L HA -0.165 4.172 4.340 -0.004 0.000 0.210 150 L C 2.531 179.320 176.870 -0.134 0.000 1.081 150 L CA 1.452 56.239 54.840 -0.087 0.000 0.752 150 L CB -0.392 41.658 42.059 -0.015 0.000 0.896 150 L HN 0.462 nan 8.230 nan 0.000 0.433 151 A N 0.026 122.805 122.820 -0.068 0.000 1.898 151 A HA -0.117 4.201 4.320 -0.004 0.000 0.216 151 A C 2.549 180.098 177.584 -0.059 0.000 1.181 151 A CA 1.623 53.628 52.037 -0.053 0.000 0.620 151 A CB -0.691 18.296 19.000 -0.022 0.000 0.819 151 A HN 0.383 nan 8.150 nan 0.000 0.442 152 A N -0.120 122.671 122.820 -0.050 0.000 1.933 152 A HA 0.186 4.503 4.320 -0.004 0.000 0.218 152 A C 2.480 180.028 177.584 -0.060 0.000 1.175 152 A CA 1.948 53.964 52.037 -0.034 0.000 0.628 152 A CB -0.962 18.033 19.000 -0.009 0.000 0.814 152 A HN 1.029 nan 8.150 nan 0.000 0.444 153 A N -0.071 122.663 122.820 -0.143 0.000 1.883 153 A HA -0.095 4.222 4.320 -0.004 0.000 0.217 153 A C 2.159 179.599 177.584 -0.240 0.000 1.186 153 A CA 1.617 53.505 52.037 -0.249 0.000 0.624 153 A CB -0.627 18.028 19.000 -0.574 0.000 0.822 153 A HN 0.484 nan 8.150 nan 0.000 0.444 154 L N -0.594 120.491 121.223 -0.229 0.000 2.093 154 L HA -0.160 4.177 4.340 -0.004 0.000 0.208 154 L C 2.066 178.995 176.870 0.099 0.000 1.085 154 L CA 1.253 56.066 54.840 -0.045 0.000 0.755 154 L CB -0.652 41.391 42.059 -0.026 0.000 0.904 154 L HN 0.313 nan 8.230 nan 0.000 0.435 155 D N -0.054 120.365 120.400 0.031 0.000 2.097 155 D HA -0.137 4.501 4.640 -0.004 0.000 0.195 155 D C 2.366 178.691 176.300 0.042 0.000 0.989 155 D CA 0.957 54.978 54.000 0.035 0.000 0.827 155 D CB -0.155 40.649 40.800 0.006 0.000 0.966 155 D HN 0.177 nan 8.370 nan 0.000 0.456 156 R N 0.156 120.674 120.500 0.029 0.000 2.092 156 R HA -0.041 4.297 4.340 -0.004 0.000 0.231 156 R C 2.233 178.576 176.300 0.070 0.000 1.119 156 R CA 0.458 56.579 56.100 0.035 0.000 0.970 156 R CB -0.755 29.574 30.300 0.048 0.000 0.864 156 R HN 0.257 nan 8.270 nan 0.000 0.440 157 M N 0.843 120.519 119.600 0.127 0.000 2.086 157 M HA -0.143 4.334 4.480 -0.004 0.000 0.261 157 M C 2.334 178.857 176.300 0.372 0.000 1.067 157 M CA 1.686 57.126 55.300 0.233 0.000 1.116 157 M CB -0.215 32.406 32.600 0.035 0.000 1.348 157 M HN -0.044 nan 8.290 nan 0.000 0.407 158 R N -0.323 120.425 120.500 0.413 0.000 2.096 158 R HA -0.209 4.129 4.340 -0.004 0.000 0.235 158 R C 2.195 178.524 176.300 0.049 0.000 1.127 158 R CA 2.039 58.270 56.100 0.218 0.000 0.968 158 R CB -0.388 29.929 30.300 0.028 0.000 0.861 158 R HN 0.648 nan 8.270 nan 0.000 0.440 159 E N -0.941 119.255 120.200 -0.006 0.000 2.072 159 E HA -0.133 4.215 4.350 -0.004 0.000 0.191 159 E C 1.788 178.265 176.600 -0.205 0.000 0.985 159 E CA 1.320 57.670 56.400 -0.083 0.000 0.801 159 E CB -0.247 29.404 29.700 -0.081 0.000 0.750 159 E HN 0.527 nan 8.360 nan 0.000 0.452 160 G N 0.508 109.060 108.800 -0.414 0.000 2.433 160 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.216 160 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.216 160 G C 1.660 176.271 174.900 -0.482 0.000 1.186 160 G CA 1.000 45.491 45.100 -1.016 0.000 0.779 160 G HN 0.231 nan 8.290 nan 0.000 0.543 161 V N 1.239 121.128 119.914 -0.043 0.000 2.343 161 V HA -0.154 3.964 4.120 -0.004 0.000 0.247 161 V C 2.512 178.679 176.094 0.121 0.000 1.051 161 V CA 2.175 64.602 62.300 0.213 0.000 1.036 161 V CB -0.395 31.654 31.823 0.377 0.000 0.654 161 V HN 0.244 nan 8.190 nan 0.000 0.451 162 D N -0.396 120.049 120.400 0.075 0.000 2.183 162 D HA -0.094 4.543 4.640 -0.004 0.000 0.203 162 D C 2.301 178.665 176.300 0.107 0.000 0.969 162 D CA 1.486 55.570 54.000 0.139 0.000 0.842 162 D CB -0.080 40.772 40.800 0.087 0.000 0.957 162 D HN 0.410 nan 8.370 nan 0.000 0.484 163 T N 0.447 114.997 114.554 -0.006 0.000 2.701 163 T HA -0.095 4.253 4.350 -0.004 0.000 0.263 163 T C 2.022 176.715 174.700 -0.012 0.000 1.040 163 T CA 1.461 63.542 62.100 -0.031 0.000 1.147 163 T CB -0.293 68.514 68.868 -0.102 0.000 0.865 163 T HN 0.158 nan 8.240 nan 0.000 0.426 164 A N 1.556 124.371 122.820 -0.007 0.000 1.917 164 A HA 0.002 4.320 4.320 -0.004 0.000 0.219 164 A C 2.606 180.225 177.584 0.058 0.000 1.182 164 A CA 2.112 54.172 52.037 0.038 0.000 0.633 164 A CB -1.126 17.931 19.000 0.095 0.000 0.819 164 A HN 0.528 nan 8.150 nan 0.000 0.448 165 A N -0.734 122.108 122.820 0.038 0.000 1.873 165 A HA 0.184 4.502 4.320 -0.004 0.000 0.215 165 A C 2.445 179.898 177.584 -0.217 0.000 1.186 165 A CA 1.835 53.862 52.037 -0.017 0.000 0.616 165 A CB -1.382 17.667 19.000 0.082 0.000 0.823 165 A HN 0.752 nan 8.150 nan 0.000 0.442 166 G N -1.758 106.836 108.800 -0.343 0.000 2.418 166 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.217 166 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.217 166 G C 1.550 176.339 174.900 -0.184 0.000 1.158 166 G CA 1.268 46.089 45.100 -0.465 0.000 0.771 166 G HN 0.553 nan 8.290 nan 0.000 0.545 167 Y N 1.315 121.500 120.300 -0.192 0.000 2.145 167 Y HA -0.097 4.450 4.550 -0.004 0.000 0.286 167 Y C 2.615 178.401 175.900 -0.189 0.000 1.145 167 Y CA 1.375 59.374 58.100 -0.169 0.000 1.148 167 Y CB -0.251 38.129 38.460 -0.134 0.000 0.981 167 Y HN 0.182 nan 8.280 nan 0.000 0.507 168 I N 0.227 120.709 120.570 -0.147 0.000 2.118 168 I HA -0.395 3.772 4.170 -0.004 0.000 0.241 168 I C 2.396 178.348 176.117 -0.274 0.000 1.070 168 I CA 1.908 63.099 61.300 -0.182 0.000 1.327 168 I CB -0.458 37.536 38.000 -0.010 0.000 1.034 168 I HN 0.205 nan 8.210 nan 0.000 0.405 169 K N 0.437 120.700 120.400 -0.227 0.000 2.032 169 K HA -0.213 4.104 4.320 -0.004 0.000 0.209 169 K C 1.819 178.269 176.600 -0.251 0.000 1.048 169 K CA 1.794 57.955 56.287 -0.208 0.000 0.927 169 K CB -0.286 32.089 32.500 -0.207 0.000 0.712 169 K HN 0.255 nan 8.250 nan 0.000 0.441 170 D N 0.764 120.991 120.400 -0.288 0.000 2.133 170 D HA -0.146 4.491 4.640 -0.004 0.000 0.195 170 D C 1.612 177.675 176.300 -0.395 0.000 0.997 170 D CA 1.236 55.064 54.000 -0.287 0.000 0.840 170 D CB 0.046 40.708 40.800 -0.230 0.000 0.947 170 D HN 0.069 nan 8.370 nan 0.000 0.452 171 K N -0.423 119.588 120.400 -0.648 0.000 2.426 171 K HA 0.141 4.458 4.320 -0.004 0.000 0.193 171 K C 1.127 177.336 176.600 -0.650 0.000 1.028 171 K CA 0.559 56.341 56.287 -0.840 0.000 1.047 171 K CB 0.296 31.730 32.500 -1.776 0.000 0.821 171 K HN 0.173 nan 8.250 nan 0.000 0.513 172 G N 2.234 110.779 108.800 -0.425 0.000 2.295 172 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.287 172 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.287 172 G C -0.472 174.370 174.900 -0.097 0.000 1.055 172 G CA 0.047 45.019 45.100 -0.213 0.000 0.922 172 G HN 0.130 nan 8.290 nan 0.000 0.503 173 Y N -0.450 119.772 120.300 -0.129 0.000 2.304 173 Y HA 0.369 4.916 4.550 -0.004 0.000 0.327 173 Y C 0.933 176.795 175.900 -0.063 0.000 1.209 173 Y CA -1.609 56.435 58.100 -0.093 0.000 1.299 173 Y CB 0.911 39.302 38.460 -0.115 0.000 1.249 173 Y HN 0.300 nan 8.280 nan 0.000 0.519 174 N N 3.242 122.017 118.700 0.126 0.000 3.034 174 N HA 0.333 5.070 4.740 -0.004 0.000 0.265 174 N C -1.718 173.822 175.510 0.050 0.000 1.166 174 N CA 0.112 53.194 53.050 0.054 0.000 1.081 174 N CB -0.448 38.057 38.487 0.031 0.000 1.378 174 N HN 0.585 nan 8.380 nan 0.000 0.520 175 L N 1.417 122.681 121.223 0.068 0.000 2.434 175 L HA 0.570 4.907 4.340 -0.004 0.000 0.260 175 L C -0.300 176.634 176.870 0.106 0.000 0.983 175 L CA -0.926 53.965 54.840 0.086 0.000 0.820 175 L CB 2.420 44.542 42.059 0.105 0.000 1.361 175 L HN 0.321 nan 8.230 nan 0.000 0.410 176 R N 1.928 122.519 120.500 0.151 0.000 2.807 176 R HA 0.669 5.006 4.340 -0.004 0.000 0.276 176 R C -1.184 175.320 176.300 0.340 0.000 0.979 176 R CA -0.820 55.431 56.100 0.253 0.000 0.928 176 R CB 2.732 33.171 30.300 0.232 0.000 1.191 176 R HN 0.439 nan 8.270 nan 0.000 0.471 177 I N 1.593 122.381 120.570 0.364 0.000 2.353 177 I HA 0.378 4.545 4.170 -0.004 0.000 0.293 177 I C -0.081 176.188 176.117 0.254 0.000 0.992 177 I CA -0.329 61.169 61.300 0.329 0.000 1.268 177 I CB 1.789 39.968 38.000 0.298 0.000 1.387 177 I HN 0.573 nan 8.210 nan 0.000 0.478 178 A N 7.919 130.854 122.820 0.193 0.000 2.310 178 A HA 0.692 5.010 4.320 -0.004 0.000 0.304 178 A C -0.552 177.077 177.584 0.076 0.000 1.231 178 A CA -0.556 51.539 52.037 0.097 0.000 0.799 178 A CB 0.489 19.577 19.000 0.147 0.000 1.162 178 A HN 0.666 nan 8.150 nan 0.000 0.486 179 L N 1.545 122.811 121.223 0.072 0.000 2.371 179 L HA 0.419 4.756 4.340 -0.004 0.000 0.272 179 L C 0.618 177.558 176.870 0.116 0.000 1.124 179 L CA -0.180 54.722 54.840 0.104 0.000 0.816 179 L CB 1.005 43.142 42.059 0.129 0.000 1.129 179 L HN 0.802 nan 8.230 nan 0.000 0.448 180 E N 4.298 124.595 120.200 0.162 0.000 2.141 180 E HA 0.367 4.714 4.350 -0.004 0.000 0.259 180 E C -2.488 174.308 176.600 0.326 0.000 0.883 180 E CA -1.991 54.549 56.400 0.233 0.000 0.744 180 E CB 1.565 31.407 29.700 0.238 0.000 1.150 180 E HN 0.279 nan 8.360 nan 0.000 0.420 181 P HA 0.195 nan 4.420 nan 0.000 0.275 181 P C -1.358 176.112 177.300 0.283 0.000 1.228 181 P CA -0.317 62.916 63.100 0.223 0.000 0.786 181 P CB 0.727 32.536 31.700 0.182 0.000 0.927 182 K N 2.891 123.371 120.400 0.133 0.000 2.575 182 K HA 0.275 4.593 4.320 -0.004 0.000 0.255 182 K C -2.493 174.065 176.600 -0.071 0.000 0.953 182 K CA -1.609 54.641 56.287 -0.063 0.000 0.840 182 K CB 1.935 34.347 32.500 -0.147 0.000 1.303 182 K HN 0.058 nan 8.250 nan 0.000 0.438 183 P HA -0.102 nan 4.420 nan 0.000 0.218 183 P C -0.595 176.636 177.300 -0.115 0.000 1.152 183 P CA 0.889 63.934 63.100 -0.092 0.000 0.826 183 P CB 0.055 31.719 31.700 -0.059 0.000 0.790 184 N N -1.733 116.900 118.700 -0.110 0.000 3.116 184 N HA 0.112 4.849 4.740 -0.004 0.000 0.244 184 N C -1.368 174.094 175.510 -0.080 0.000 1.485 184 N CA -0.564 52.421 53.050 -0.108 0.000 0.884 184 N CB 1.460 39.894 38.487 -0.089 0.000 1.415 184 N HN -0.108 nan 8.380 nan 0.000 0.524 185 E N -0.141 120.019 120.200 -0.065 0.000 7.439 185 E HA -0.093 4.255 4.350 -0.004 0.000 0.300 185 E C -2.049 174.576 176.600 0.041 0.000 0.813 185 E CA -0.226 56.163 56.400 -0.019 0.000 1.419 185 E CB 0.195 29.899 29.700 0.007 0.000 0.921 185 E HN 0.576 nan 8.360 nan 0.000 0.266 186 P HA -0.070 nan 4.420 nan 0.000 0.225 186 P C 0.259 177.507 177.300 -0.088 0.000 1.156 186 P CA 0.800 63.881 63.100 -0.032 0.000 0.787 186 P CB 0.228 31.916 31.700 -0.019 0.000 0.802 187 R N -0.269 120.145 120.500 -0.145 0.000 2.560 187 R HA 0.353 4.691 4.340 -0.004 0.000 0.270 187 R C 1.961 178.155 176.300 -0.177 0.000 1.074 187 R CA 0.078 56.066 56.100 -0.187 0.000 1.140 187 R CB -0.875 29.264 30.300 -0.268 0.000 1.073 187 R HN 0.009 nan 8.270 nan 0.000 0.527 188 G N 0.441 109.118 108.800 -0.204 0.000 2.402 188 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.216 188 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.216 188 G C -0.107 174.688 174.900 -0.175 0.000 1.162 188 G CA 0.730 45.720 45.100 -0.183 0.000 0.777 188 G HN 0.457 nan 8.290 nan 0.000 0.539 189 D N -0.409 119.859 120.400 -0.219 0.000 2.696 189 D HA 0.442 5.079 4.640 -0.004 0.000 0.251 189 D C -0.742 175.353 176.300 -0.341 0.000 1.188 189 D CA -0.315 53.552 54.000 -0.221 0.000 0.876 189 D CB 2.308 43.000 40.800 -0.179 0.000 1.334 189 D HN 0.019 nan 8.370 nan 0.000 0.540 190 I N 2.043 122.428 120.570 -0.308 0.000 2.460 190 I HA 0.289 4.457 4.170 -0.004 0.000 0.298 190 I C 0.040 175.973 176.117 -0.307 0.000 0.989 190 I CA -0.789 60.283 61.300 -0.381 0.000 1.173 190 I CB 1.007 38.845 38.000 -0.269 0.000 1.338 190 I HN 0.110 nan 8.210 nan 0.000 0.456 191 F N 5.357 125.208 119.950 -0.165 0.000 2.459 191 F HA 0.241 4.766 4.527 -0.004 0.000 0.346 191 F C 0.807 176.498 175.800 -0.181 0.000 1.128 191 F CA -0.629 57.273 58.000 -0.164 0.000 1.268 191 F CB 0.049 38.953 39.000 -0.161 0.000 1.161 191 F HN 0.264 nan 8.300 nan 0.000 0.583 192 L N 2.308 123.556 121.223 0.041 0.000 3.573 192 L HA -0.193 4.145 4.340 -0.004 0.000 0.578 192 L C -1.791 175.057 176.870 -0.037 0.000 1.299 192 L CA -0.409 54.438 54.840 0.012 0.000 0.914 192 L CB -1.263 40.772 42.059 -0.039 0.000 1.563 192 L HN 0.474 nan 8.230 nan 0.000 0.860 193 P HA -0.068 nan 4.420 nan 0.000 0.225 193 P C 0.780 178.050 177.300 -0.050 0.000 1.156 193 P CA 1.736 64.736 63.100 -0.167 0.000 0.787 193 P CB 0.277 31.811 31.700 -0.277 0.000 0.802 194 T N -5.239 109.351 114.554 0.060 0.000 2.804 194 T HA 0.364 4.712 4.350 -0.004 0.000 0.290 194 T C 1.097 175.940 174.700 0.237 0.000 1.099 194 T CA -0.672 61.545 62.100 0.195 0.000 1.011 194 T CB 1.241 70.255 68.868 0.245 0.000 1.291 194 T HN -0.288 nan 8.240 nan 0.000 0.523 195 V N 1.390 121.423 119.914 0.198 0.000 2.252 195 V HA -0.057 4.060 4.120 -0.004 0.000 0.249 195 V C 2.942 179.124 176.094 0.147 0.000 1.056 195 V CA 2.807 65.201 62.300 0.156 0.000 1.022 195 V CB -1.530 30.363 31.823 0.116 0.000 0.641 195 V HN 1.106 nan 8.190 nan 0.000 0.445 196 G N -0.933 107.947 108.800 0.134 0.000 2.529 196 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.219 196 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.219 196 G C 1.272 176.178 174.900 0.010 0.000 1.177 196 G CA 1.571 46.698 45.100 0.044 0.000 0.773 196 G HN 0.650 nan 8.290 nan 0.000 0.573 197 H N 0.215 119.334 119.070 0.083 0.000 2.352 197 H HA 0.023 4.576 4.556 -0.004 0.000 0.299 197 H C 2.823 178.221 175.328 0.116 0.000 1.097 197 H CA 1.324 57.426 56.048 0.090 0.000 1.311 197 H CB -0.628 29.177 29.762 0.071 0.000 1.377 197 H HN 0.376 nan 8.280 nan 0.000 0.504 198 G N 0.459 109.398 108.800 0.233 0.000 2.421 198 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.216 198 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.216 198 G C 1.700 176.714 174.900 0.191 0.000 1.171 198 G CA 0.804 46.021 45.100 0.195 0.000 0.775 198 G HN 0.282 nan 8.290 nan 0.000 0.543 199 L N 0.620 121.921 121.223 0.130 0.000 2.012 199 L HA -0.125 4.213 4.340 -0.004 0.000 0.210 199 L C 3.461 180.384 176.870 0.089 0.000 1.073 199 L CA 1.192 56.086 54.840 0.090 0.000 0.748 199 L CB -0.477 41.629 42.059 0.078 0.000 0.891 199 L HN 0.335 nan 8.230 nan 0.000 0.431 200 A N -0.124 122.753 122.820 0.094 0.000 1.865 200 A HA -0.295 4.022 4.320 -0.004 0.000 0.217 200 A C 2.169 179.825 177.584 0.121 0.000 1.191 200 A CA 1.750 53.834 52.037 0.078 0.000 0.623 200 A CB -0.978 18.050 19.000 0.047 0.000 0.826 200 A HN 0.401 nan 8.150 nan 0.000 0.444 201 F N 0.791 120.758 119.950 0.029 0.000 2.091 201 F HA -0.224 4.301 4.527 -0.003 0.000 0.299 201 F C 1.953 177.765 175.800 0.020 0.000 1.103 201 F CA 1.886 59.905 58.000 0.031 0.000 1.228 201 F CB -0.349 38.684 39.000 0.056 0.000 0.984 201 F HN 0.200 nan 8.300 nan 0.000 0.477 202 I N 0.308 120.900 120.570 0.037 0.000 2.248 202 I HA -0.293 3.874 4.170 -0.004 0.000 0.248 202 I C 2.073 178.105 176.117 -0.141 0.000 1.107 202 I CA 1.338 62.587 61.300 -0.086 0.000 1.373 202 I CB -0.566 37.434 38.000 -0.000 0.000 1.055 202 I HN 0.108 nan 8.210 nan 0.000 0.418 203 E N 0.466 120.611 120.200 -0.091 0.000 2.401 203 E HA -0.171 4.176 4.350 -0.004 0.000 0.199 203 E C 1.772 178.297 176.600 -0.125 0.000 1.023 203 E CA 0.772 57.121 56.400 -0.085 0.000 0.859 203 E CB -0.156 29.519 29.700 -0.041 0.000 0.780 203 E HN 0.547 nan 8.360 nan 0.000 0.523 204 Q N -0.382 119.299 119.800 -0.197 0.000 2.319 204 Q HA 0.201 4.538 4.340 -0.004 0.000 0.202 204 Q C 0.696 176.533 176.000 -0.272 0.000 0.896 204 Q CA -0.039 55.635 55.803 -0.215 0.000 0.942 204 Q CB 0.633 29.244 28.738 -0.212 0.000 1.083 204 Q HN 0.272 nan 8.270 nan 0.000 0.510 205 L N 0.915 121.956 121.223 -0.304 0.000 2.399 205 L HA 0.146 4.483 4.340 -0.004 0.000 0.266 205 L C 1.802 178.544 176.870 -0.213 0.000 1.114 205 L CA -0.139 54.537 54.840 -0.273 0.000 0.804 205 L CB 0.853 42.765 42.059 -0.244 0.000 1.146 205 L HN 0.105 nan 8.230 nan 0.000 0.451 206 E N 0.974 121.023 120.200 -0.252 0.000 2.076 206 E HA -0.127 4.220 4.350 -0.004 0.000 0.190 206 E C 0.520 176.820 176.600 -0.500 0.000 0.979 206 E CA 0.846 57.016 56.400 -0.383 0.000 0.807 206 E CB 0.324 29.742 29.700 -0.471 0.000 0.761 206 E HN 0.576 nan 8.360 nan 0.000 0.454 207 H N -0.606 118.440 119.070 -0.040 0.000 2.577 207 H HA 0.200 4.753 4.556 -0.005 0.000 0.306 207 H C 1.236 176.564 175.328 0.000 0.000 1.109 207 H CA 0.418 56.458 56.048 -0.013 0.000 1.063 207 H CB 0.439 30.203 29.762 0.004 0.000 1.535 207 H HN 0.252 nan 8.280 nan 0.000 0.532 208 G N 1.355 110.168 108.800 0.022 0.000 2.475 208 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.220 208 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.220 208 G C 1.546 176.486 174.900 0.067 0.000 1.125 208 G CA 0.929 46.036 45.100 0.013 0.000 0.755 208 G HN 0.516 nan 8.290 nan 0.000 0.565 209 D N 1.547 121.999 120.400 0.088 0.000 2.158 209 D HA -0.201 4.437 4.640 -0.004 0.000 0.197 209 D C 2.251 178.667 176.300 0.194 0.000 0.995 209 D CA 1.369 55.440 54.000 0.117 0.000 0.846 209 D CB -0.487 40.365 40.800 0.086 0.000 0.941 209 D HN 0.618 nan 8.370 nan 0.000 0.456 210 I N -1.701 118.990 120.570 0.201 0.000 3.904 210 I HA 0.257 4.425 4.170 -0.004 0.000 0.333 210 I C -0.471 175.863 176.117 0.360 0.000 1.361 210 I CA -0.632 60.832 61.300 0.273 0.000 1.116 210 I CB 0.609 38.711 38.000 0.170 0.000 1.028 210 I HN -0.298 nan 8.210 nan 0.000 0.398 211 V N 1.734 121.784 119.914 0.227 0.000 2.495 211 V HA 0.885 5.003 4.120 -0.004 0.000 0.298 211 V C 0.581 176.467 176.094 -0.347 0.000 1.031 211 V CA -0.205 62.128 62.300 0.054 0.000 0.871 211 V CB 0.955 32.824 31.823 0.077 0.000 0.988 211 V HN 0.438 nan 8.190 nan 0.000 0.432 212 G N 3.468 111.802 108.800 -0.776 0.000 3.021 212 G HA2 0.786 4.743 3.960 -0.004 0.000 0.290 212 G HA3 0.786 4.743 3.960 -0.004 0.000 0.290 212 G C -1.411 173.186 174.900 -0.505 0.000 1.291 212 G CA -0.745 43.587 45.100 -1.279 0.000 0.834 212 G HN 0.521 nan 8.290 nan 0.000 0.564 213 L N -0.651 120.386 121.223 -0.311 0.000 2.286 213 L HA 0.559 4.896 4.340 -0.004 0.000 0.265 213 L C -0.788 176.113 176.870 0.052 0.000 1.012 213 L CA -0.939 53.869 54.840 -0.053 0.000 0.818 213 L CB 2.320 44.382 42.059 0.003 0.000 1.337 213 L HN 0.561 nan 8.230 nan 0.000 0.438 214 N N 0.900 119.657 118.700 0.096 0.000 2.752 214 N HA 0.327 5.064 4.740 -0.004 0.000 0.260 214 N C -2.753 172.838 175.510 0.135 0.000 1.562 214 N CA -1.386 51.747 53.050 0.139 0.000 0.788 214 N CB 0.985 39.545 38.487 0.121 0.000 1.192 214 N HN 0.116 nan 8.380 nan 0.000 0.503 215 P HA 0.096 nan 4.420 nan 0.000 0.269 215 P C -0.892 176.535 177.300 0.210 0.000 1.215 215 P CA 0.159 63.389 63.100 0.216 0.000 0.780 215 P CB 0.692 32.527 31.700 0.225 0.000 0.898 216 E N 0.568 120.833 120.200 0.109 0.000 2.246 216 E HA 0.212 4.559 4.350 -0.004 0.000 0.266 216 E C 0.358 176.692 176.600 -0.442 0.000 0.880 216 E CA -0.456 55.807 56.400 -0.228 0.000 0.762 216 E CB 0.907 30.212 29.700 -0.659 0.000 1.180 216 E HN 0.269 nan 8.360 nan 0.000 0.416 217 T N 2.910 116.913 114.554 -0.918 0.000 2.564 217 T HA -0.260 4.087 4.350 -0.004 0.000 0.264 217 T C 1.628 175.982 174.700 -0.576 0.000 1.100 217 T CA 1.874 63.156 62.100 -1.362 0.000 1.171 217 T CB -0.644 67.771 68.868 -0.754 0.000 0.863 217 T HN 0.754 nan 8.240 nan 0.000 0.430 218 G N 0.654 109.257 108.800 -0.328 0.000 2.469 218 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.219 218 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.219 218 G C 1.250 176.157 174.900 0.012 0.000 1.150 218 G CA 1.211 46.226 45.100 -0.143 0.000 0.763 218 G HN 0.695 nan 8.290 nan 0.000 0.561 219 H N 0.046 119.049 119.070 -0.111 0.000 2.299 219 H HA -0.031 4.522 4.556 -0.005 0.000 0.302 219 H C 2.684 178.017 175.328 0.008 0.000 1.078 219 H CA 0.916 56.940 56.048 -0.041 0.000 1.323 219 H CB 0.233 29.988 29.762 -0.012 0.000 1.381 219 H HN 0.249 nan 8.280 nan 0.000 0.498 220 E N 1.195 121.510 120.200 0.192 0.000 2.077 220 E HA -0.163 4.185 4.350 -0.004 0.000 0.193 220 E C 2.125 178.794 176.600 0.116 0.000 0.989 220 E CA 0.823 57.339 56.400 0.193 0.000 0.800 220 E CB -0.291 29.613 29.700 0.340 0.000 0.746 220 E HN 0.610 nan 8.360 nan 0.000 0.452 221 Q N -0.118 119.719 119.800 0.062 0.000 2.297 221 Q HA -0.045 4.292 4.340 -0.004 0.000 0.208 221 Q C 2.076 178.078 176.000 0.003 0.000 0.981 221 Q CA 0.906 56.720 55.803 0.018 0.000 0.876 221 Q CB -0.210 28.514 28.738 -0.023 0.000 0.921 221 Q HN 0.292 nan 8.270 nan 0.000 0.446 222 M N -0.725 118.880 119.600 0.008 0.000 2.374 222 M HA -0.083 4.394 4.480 -0.004 0.000 0.264 222 M C 1.636 177.935 176.300 -0.001 0.000 1.067 222 M CA 1.004 56.298 55.300 -0.009 0.000 1.103 222 M CB 0.205 32.796 32.600 -0.016 0.000 1.402 222 M HN 0.150 nan 8.290 nan 0.000 0.444 223 A N -0.743 122.088 122.820 0.018 0.000 2.387 223 A HA 0.488 4.805 4.320 -0.004 0.000 0.234 223 A C 1.471 179.067 177.584 0.019 0.000 1.253 223 A CA 0.461 52.509 52.037 0.019 0.000 0.894 223 A CB -0.392 18.629 19.000 0.035 0.000 0.963 223 A HN 0.564 nan 8.150 nan 0.000 0.508 224 G N -0.477 108.332 108.800 0.014 0.000 2.153 224 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.252 224 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.252 224 G C 0.125 175.029 174.900 0.006 0.000 0.994 224 G CA 0.532 45.635 45.100 0.004 0.000 0.698 224 G HN 0.457 nan 8.290 nan 0.000 0.521 225 L N -0.243 120.999 121.223 0.031 0.000 2.439 225 L HA 0.380 4.718 4.340 -0.004 0.000 0.259 225 L C 0.841 177.729 176.870 0.030 0.000 1.129 225 L CA -0.993 53.866 54.840 0.032 0.000 0.803 225 L CB 0.586 42.690 42.059 0.075 0.000 1.161 225 L HN 0.127 nan 8.230 nan 0.000 0.462 226 N N 0.773 119.454 118.700 -0.031 0.000 2.415 226 N HA -0.007 4.730 4.740 -0.004 0.000 0.246 226 N C 0.545 176.105 175.510 0.084 0.000 1.078 226 N CA -0.008 52.995 53.050 -0.079 0.000 0.942 226 N CB 0.591 38.793 38.487 -0.475 0.000 1.140 226 N HN 0.509 nan 8.380 nan 0.000 0.501 227 F N 3.658 123.615 119.950 0.011 0.000 2.126 227 F HA -0.182 4.342 4.527 -0.004 0.000 0.299 227 F C 1.981 177.832 175.800 0.084 0.000 1.096 227 F CA 1.595 59.627 58.000 0.054 0.000 1.255 227 F CB -0.316 38.720 39.000 0.060 0.000 0.997 227 F HN 0.424 nan 8.300 nan 0.000 0.479 228 T N -0.965 113.612 114.554 0.038 0.000 2.821 228 T HA -0.196 4.151 4.350 -0.004 0.000 0.267 228 T C 1.805 176.532 174.700 0.045 0.000 1.046 228 T CA 1.715 63.815 62.100 -0.001 0.000 1.139 228 T CB -0.685 68.266 68.868 0.140 0.000 0.871 228 T HN 0.492 nan 8.240 nan 0.000 0.454 229 H N 0.364 119.389 119.070 -0.075 0.000 2.319 229 H HA -0.061 4.493 4.556 -0.004 0.000 0.299 229 H C 2.744 178.025 175.328 -0.078 0.000 1.092 229 H CA 0.967 56.974 56.048 -0.069 0.000 1.302 229 H CB -0.373 29.352 29.762 -0.062 0.000 1.373 229 H HN 0.439 nan 8.280 nan 0.000 0.497 230 G N 1.483 110.306 108.800 0.039 0.000 2.418 230 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.217 230 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.217 230 G C 1.821 176.653 174.900 -0.115 0.000 1.158 230 G CA 1.087 46.171 45.100 -0.026 0.000 0.771 230 G HN 0.525 nan 8.290 nan 0.000 0.545 231 I N -0.936 119.448 120.570 -0.310 0.000 2.394 231 I HA 0.147 4.314 4.170 -0.004 0.000 0.251 231 I C 2.833 178.918 176.117 -0.054 0.000 1.136 231 I CA 1.219 62.350 61.300 -0.281 0.000 1.425 231 I CB -0.452 37.220 38.000 -0.547 0.000 1.079 231 I HN 0.138 nan 8.210 nan 0.000 0.425 232 A N 1.155 123.985 122.820 0.016 0.000 1.873 232 A HA -0.335 3.982 4.320 -0.004 0.000 0.218 232 A C 2.492 180.196 177.584 0.200 0.000 1.193 232 A CA 2.485 54.647 52.037 0.208 0.000 0.629 232 A CB -1.065 18.025 19.000 0.150 0.000 0.826 232 A HN 0.682 nan 8.150 nan 0.000 0.447 233 Q N -0.954 118.899 119.800 0.089 0.000 2.124 233 Q HA -0.113 4.225 4.340 -0.004 0.000 0.202 233 Q C 2.250 178.386 176.000 0.226 0.000 0.977 233 Q CA 1.472 57.357 55.803 0.136 0.000 0.850 233 Q CB -0.324 28.443 28.738 0.047 0.000 0.901 233 Q HN 0.650 nan 8.270 nan 0.000 0.429 234 A N 0.865 123.767 122.820 0.136 0.000 1.858 234 A HA -0.180 4.137 4.320 -0.004 0.000 0.216 234 A C 2.041 179.727 177.584 0.169 0.000 1.190 234 A CA 1.054 53.163 52.037 0.119 0.000 0.617 234 A CB -0.854 18.177 19.000 0.051 0.000 0.827 234 A HN 0.485 nan 8.150 nan 0.000 0.443 235 L N -2.072 119.273 121.223 0.203 0.000 2.012 235 L HA -0.226 4.111 4.340 -0.004 0.000 0.210 235 L C 2.521 179.558 176.870 0.278 0.000 1.073 235 L CA 2.189 57.190 54.840 0.269 0.000 0.748 235 L CB -0.436 41.828 42.059 0.341 0.000 0.891 235 L HN 0.800 nan 8.230 nan 0.000 0.431 236 W N 0.610 121.957 121.300 0.078 0.000 2.321 236 W HA -0.292 4.366 4.660 -0.003 0.000 0.306 236 W C 2.265 178.785 176.519 0.001 0.000 1.217 236 W CA 2.108 59.437 57.345 -0.026 0.000 1.257 236 W CB -0.188 29.205 29.460 -0.111 0.000 1.145 236 W HN 0.163 nan 8.180 nan 0.000 0.509 237 A N -0.176 122.678 122.820 0.057 0.000 2.206 237 A HA 0.019 4.336 4.320 -0.004 0.000 0.211 237 A C 0.729 178.283 177.584 -0.050 0.000 1.158 237 A CA 1.128 53.099 52.037 -0.109 0.000 0.761 237 A CB -0.620 18.414 19.000 0.057 0.000 0.801 237 A HN 0.414 nan 8.150 nan 0.000 0.473 238 E N -1.495 118.728 120.200 0.039 0.000 2.340 238 E HA -0.157 4.190 4.350 -0.004 0.000 0.240 238 E C 0.023 176.763 176.600 0.234 0.000 1.154 238 E CA 0.612 57.084 56.400 0.121 0.000 0.717 238 E CB -0.684 29.055 29.700 0.065 0.000 1.250 238 E HN 0.407 nan 8.360 nan 0.000 0.386 239 K N -0.189 120.327 120.400 0.194 0.000 2.483 239 K HA 0.164 4.481 4.320 -0.004 0.000 0.206 239 K C 0.051 176.723 176.600 0.120 0.000 1.086 239 K CA -0.372 55.971 56.287 0.094 0.000 1.052 239 K CB 0.564 33.040 32.500 -0.039 0.000 0.904 239 K HN 0.144 nan 8.250 nan 0.000 0.557 240 L N 2.256 123.640 121.223 0.268 0.000 2.395 240 L HA 0.205 4.543 4.340 -0.004 0.000 0.268 240 L C 0.257 177.422 176.870 0.492 0.000 1.223 240 L CA 0.162 55.142 54.840 0.234 0.000 1.093 240 L CB -0.462 41.661 42.059 0.108 0.000 1.349 240 L HN -0.105 nan 8.230 nan 0.000 0.427 241 F N 2.212 122.272 119.950 0.184 0.000 2.473 241 F HA 0.182 4.706 4.527 -0.005 0.000 0.294 241 F C 1.294 177.310 175.800 0.361 0.000 1.103 241 F CA 0.157 58.303 58.000 0.243 0.000 1.442 241 F CB -0.488 38.617 39.000 0.176 0.000 1.097 241 F HN 0.552 nan 8.300 nan 0.000 0.547 242 H N -1.712 117.556 119.070 0.330 0.000 2.918 242 H HA 0.522 5.076 4.556 -0.005 0.000 0.303 242 H C -1.468 173.879 175.328 0.032 0.000 1.380 242 H CA -0.825 55.360 56.048 0.228 0.000 1.134 242 H CB 1.879 31.730 29.762 0.148 0.000 1.842 242 H HN -0.043 nan 8.280 nan 0.000 0.533 243 I N 1.421 121.933 120.570 -0.097 0.000 2.841 243 I HA 0.198 4.365 4.170 -0.004 0.000 0.298 243 I C -1.604 174.517 176.117 0.008 0.000 1.304 243 I CA -0.589 60.668 61.300 -0.072 0.000 1.019 243 I CB 2.289 40.110 38.000 -0.297 0.000 1.282 243 I HN 0.440 nan 8.210 nan 0.000 0.432 244 D N 7.138 127.566 120.400 0.046 0.000 2.425 244 D HA 0.521 5.159 4.640 -0.004 0.000 0.240 244 D C -0.987 175.233 176.300 -0.135 0.000 1.080 244 D CA 0.076 54.084 54.000 0.012 0.000 0.836 244 D CB 1.982 42.806 40.800 0.039 0.000 1.125 244 D HN 0.293 nan 8.370 nan 0.000 0.525 245 L N 3.386 124.470 121.223 -0.231 0.000 2.307 245 L HA 0.547 4.884 4.340 -0.004 0.000 0.284 245 L C 0.297 177.202 176.870 0.057 0.000 1.023 245 L CA -0.664 54.047 54.840 -0.216 0.000 0.810 245 L CB 0.872 42.549 42.059 -0.637 0.000 1.231 245 L HN 0.400 nan 8.230 nan 0.000 0.423 246 N N 1.528 120.322 118.700 0.157 0.000 3.441 246 N HA 0.573 5.311 4.740 -0.004 0.000 0.313 246 N C -1.001 174.571 175.510 0.103 0.000 1.526 246 N CA -0.583 52.552 53.050 0.142 0.000 0.871 246 N CB 1.100 39.606 38.487 0.032 0.000 1.779 246 N HN 0.484 nan 8.380 nan 0.000 0.529 247 G N -1.412 107.391 108.800 0.005 0.000 2.524 247 G HA2 0.572 4.529 3.960 -0.004 0.000 0.310 247 G HA3 0.572 4.529 3.960 -0.004 0.000 0.310 247 G C -1.707 173.153 174.900 -0.067 0.000 1.279 247 G CA -0.302 44.774 45.100 -0.041 0.000 0.974 247 G HN 0.660 nan 8.290 nan 0.000 0.484 248 Q N 0.102 119.852 119.800 -0.082 0.000 2.309 248 Q HA 0.477 4.814 4.340 -0.004 0.000 0.273 248 Q C -0.929 175.016 176.000 -0.092 0.000 1.040 248 Q CA -0.560 55.179 55.803 -0.107 0.000 0.834 248 Q CB 1.623 30.294 28.738 -0.113 0.000 1.345 248 Q HN 0.516 nan 8.270 nan 0.000 0.414 249 R N 2.589 123.026 120.500 -0.104 0.000 2.423 249 R HA 0.691 5.029 4.340 -0.004 0.000 0.293 249 R C -0.300 175.951 176.300 -0.081 0.000 1.196 249 R CA 0.068 56.122 56.100 -0.076 0.000 1.262 249 R CB 0.858 31.122 30.300 -0.059 0.000 1.116 249 R HN 0.962 nan 8.270 nan 0.000 0.566 250 G N 1.952 110.711 108.800 -0.069 0.000 2.712 250 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.683 250 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.683 250 G C -0.414 174.443 174.900 -0.071 0.000 1.320 250 G CA -1.088 43.976 45.100 -0.059 0.000 0.847 250 G HN 0.441 nan 8.290 nan 0.000 0.553 251 I N 2.112 122.653 120.570 -0.048 0.000 2.308 251 I HA 0.441 4.608 4.170 -0.004 0.000 0.293 251 I C 0.834 176.928 176.117 -0.038 0.000 1.078 251 I CA 0.281 61.557 61.300 -0.040 0.000 1.292 251 I CB 0.232 38.220 38.000 -0.020 0.000 1.423 251 I HN 0.821 nan 8.210 nan 0.000 0.493 252 K N 5.049 125.409 120.400 -0.066 0.000 2.522 252 K HA 0.324 4.641 4.320 -0.004 0.000 0.270 252 K C -0.830 175.733 176.600 -0.060 0.000 0.926 252 K CA -1.044 55.222 56.287 -0.036 0.000 0.730 252 K CB 0.489 32.951 32.500 -0.062 0.000 1.418 252 K HN 0.196 nan 8.250 nan 0.000 0.337 253 Y N 0.569 120.872 120.300 0.004 0.000 2.607 253 Y HA 0.148 4.695 4.550 -0.004 0.000 0.348 253 Y C 0.097 175.990 175.900 -0.013 0.000 1.261 253 Y CA -0.435 57.664 58.100 -0.000 0.000 1.480 253 Y CB -0.025 38.447 38.460 0.020 0.000 1.358 253 Y HN 0.625 nan 8.280 nan 0.000 0.630 254 D N 2.048 122.454 120.400 0.010 0.000 2.346 254 D HA 0.013 4.650 4.640 -0.004 0.000 0.267 254 D C 0.423 176.659 176.300 -0.107 0.000 1.320 254 D CA 0.307 54.267 54.000 -0.066 0.000 0.951 254 D CB 0.657 41.450 40.800 -0.011 0.000 1.079 254 D HN 0.713 nan 8.370 nan 0.000 0.509 255 Q N 2.139 121.770 119.800 -0.282 0.000 2.123 255 Q HA -0.064 4.273 4.340 -0.004 0.000 0.199 255 Q C -0.073 175.863 176.000 -0.107 0.000 0.966 255 Q CA 0.662 56.338 55.803 -0.211 0.000 0.845 255 Q CB 0.164 28.738 28.738 -0.274 0.000 0.907 255 Q HN 0.565 nan 8.270 nan 0.000 0.439 256 D N 0.643 120.979 120.400 -0.107 0.000 2.697 256 D HA -0.162 4.476 4.640 -0.004 0.000 0.238 256 D C -0.645 175.649 176.300 -0.011 0.000 1.152 256 D CA 0.691 54.643 54.000 -0.080 0.000 0.666 256 D CB -1.386 39.330 40.800 -0.140 0.000 1.037 256 D HN 0.231 nan 8.370 nan 0.000 0.423 257 L N -0.979 120.244 121.223 0.001 0.000 2.482 257 L HA 0.345 4.683 4.340 -0.004 0.000 0.242 257 L C 1.445 178.324 176.870 0.015 0.000 1.210 257 L CA -0.989 53.872 54.840 0.034 0.000 0.819 257 L CB 0.296 42.369 42.059 0.023 0.000 1.203 257 L HN -0.174 nan 8.230 nan 0.000 0.495 258 V N 0.356 120.174 119.914 -0.161 0.000 2.999 258 V HA -0.125 3.992 4.120 -0.004 0.000 0.307 258 V C 0.147 176.075 176.094 -0.277 0.000 1.084 258 V CA -0.065 61.969 62.300 -0.443 0.000 1.155 258 V CB 0.476 31.733 31.823 -0.943 0.000 0.975 258 V HN 0.377 nan 8.190 nan 0.000 0.490 259 F N 3.363 123.102 119.950 -0.352 0.000 2.571 259 F HA 0.475 5.000 4.527 -0.004 0.000 0.384 259 F C 1.157 176.898 175.800 -0.099 0.000 1.058 259 F CA 0.867 58.786 58.000 -0.134 0.000 1.200 259 F CB 0.068 39.090 39.000 0.037 0.000 1.077 259 F HN 0.752 nan 8.300 nan 0.000 0.558 260 G N 4.469 112.902 108.800 -0.611 0.000 2.213 260 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.226 260 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.226 260 G C 0.855 175.720 174.900 -0.058 0.000 0.992 260 G CA 0.215 45.066 45.100 -0.415 0.000 0.632 260 G HN 0.805 nan 8.290 nan 0.000 0.511 261 H N 0.636 119.591 119.070 -0.190 0.000 2.539 261 H HA 0.375 4.928 4.556 -0.004 0.000 0.269 261 H C 1.985 177.252 175.328 -0.102 0.000 0.980 261 H CA 0.052 56.028 56.048 -0.119 0.000 1.152 261 H CB 0.724 30.438 29.762 -0.079 0.000 1.407 261 H HN 0.486 nan 8.280 nan 0.000 0.564 262 G N 0.327 109.120 108.800 -0.012 0.000 3.365 262 G HA2 -0.080 3.878 3.960 -0.004 0.000 0.185 262 G HA3 -0.080 3.878 3.960 -0.004 0.000 0.185 262 G C -0.350 174.513 174.900 -0.061 0.000 1.565 262 G CA -0.316 44.757 45.100 -0.045 0.000 0.984 262 G HN 0.131 nan 8.290 nan 0.000 0.604 263 D N 0.786 121.149 120.400 -0.062 0.000 2.383 263 D HA 0.100 4.737 4.640 -0.004 0.000 0.245 263 D C 1.450 177.717 176.300 -0.054 0.000 1.263 263 D CA -0.472 53.502 54.000 -0.043 0.000 0.936 263 D CB 0.972 41.762 40.800 -0.018 0.000 1.053 263 D HN 0.048 nan 8.370 nan 0.000 0.507 264 L N 3.992 125.176 121.223 -0.066 0.000 2.017 264 L HA -0.151 4.187 4.340 -0.004 0.000 0.208 264 L C 2.058 178.913 176.870 -0.025 0.000 1.073 264 L CA 1.880 56.670 54.840 -0.084 0.000 0.745 264 L CB -0.869 41.131 42.059 -0.098 0.000 0.894 264 L HN 0.362 nan 8.230 nan 0.000 0.432 265 T N -1.492 113.070 114.554 0.013 0.000 2.720 265 T HA -0.206 4.141 4.350 -0.004 0.000 0.268 265 T C 2.088 176.951 174.700 0.272 0.000 1.037 265 T CA 1.648 63.813 62.100 0.108 0.000 1.144 265 T CB -0.441 68.484 68.868 0.094 0.000 0.864 265 T HN 0.443 nan 8.240 nan 0.000 0.444 266 S N 0.674 116.494 115.700 0.200 0.000 2.382 266 S HA -0.040 4.427 4.470 -0.004 0.000 0.228 266 S C 2.381 177.126 174.600 0.241 0.000 1.027 266 S CA 1.201 59.544 58.200 0.238 0.000 0.991 266 S CB -0.502 62.791 63.200 0.154 0.000 0.823 266 S HN 0.526 nan 8.310 nan 0.000 0.469 267 A N 0.710 123.596 122.820 0.111 0.000 1.902 267 A HA -0.027 4.290 4.320 -0.004 0.000 0.217 267 A C 1.932 179.576 177.584 0.099 0.000 1.181 267 A CA 1.643 53.692 52.037 0.020 0.000 0.623 267 A CB -1.113 17.624 19.000 -0.439 0.000 0.818 267 A HN 0.654 nan 8.150 nan 0.000 0.443 268 F N -0.212 119.680 119.950 -0.097 0.000 2.065 268 F HA -0.204 4.321 4.527 -0.004 0.000 0.298 268 F C 1.851 177.529 175.800 -0.203 0.000 1.112 268 F CA 1.887 59.764 58.000 -0.205 0.000 1.212 268 F CB -0.512 38.277 39.000 -0.352 0.000 0.975 268 F HN 0.211 nan 8.300 nan 0.000 0.476 269 F N 0.150 120.061 119.950 -0.065 0.000 2.325 269 F HA -0.113 4.411 4.527 -0.005 0.000 0.299 269 F C 2.481 178.238 175.800 -0.072 0.000 1.090 269 F CA 1.577 59.509 58.000 -0.113 0.000 1.392 269 F CB -1.285 37.740 39.000 0.043 0.000 1.053 269 F HN -0.097 nan 8.300 nan 0.000 0.521 270 T N -0.368 114.299 114.554 0.189 0.000 2.701 270 T HA -0.137 4.211 4.350 -0.004 0.000 0.263 270 T C 2.294 177.026 174.700 0.054 0.000 1.040 270 T CA 1.573 63.788 62.100 0.192 0.000 1.147 270 T CB -0.598 68.527 68.868 0.427 0.000 0.865 270 T HN 0.008 nan 8.240 nan 0.000 0.426 271 V N 1.936 121.837 119.914 -0.023 0.000 2.332 271 V HA -0.213 3.905 4.120 -0.004 0.000 0.248 271 V C 2.346 178.296 176.094 -0.240 0.000 1.055 271 V CA 2.192 64.357 62.300 -0.224 0.000 1.038 271 V CB -0.757 30.848 31.823 -0.364 0.000 0.651 271 V HN 0.562 nan 8.190 nan 0.000 0.450 272 D N -0.053 120.148 120.400 -0.332 0.000 2.104 272 D HA -0.215 4.423 4.640 -0.004 0.000 0.194 272 D C 2.010 178.223 176.300 -0.146 0.000 0.994 272 D CA 1.517 55.356 54.000 -0.269 0.000 0.830 272 D CB -0.181 40.406 40.800 -0.354 0.000 0.959 272 D HN 0.264 nan 8.370 nan 0.000 0.452 273 L N 0.420 121.570 121.223 -0.121 0.000 2.046 273 L HA -0.060 4.277 4.340 -0.004 0.000 0.208 273 L C 2.007 178.780 176.870 -0.162 0.000 1.077 273 L CA 1.638 56.357 54.840 -0.202 0.000 0.747 273 L CB -0.984 40.959 42.059 -0.194 0.000 0.896 273 L HN 0.281 nan 8.230 nan 0.000 0.432 274 L N -0.816 120.373 121.223 -0.056 0.000 2.072 274 L HA -0.091 4.246 4.340 -0.004 0.000 0.205 274 L C 2.632 179.538 176.870 0.060 0.000 1.079 274 L CA 0.888 55.763 54.840 0.059 0.000 0.752 274 L CB -0.687 41.478 42.059 0.177 0.000 0.906 274 L HN 0.242 nan 8.230 nan 0.000 0.436 275 E N 0.220 120.431 120.200 0.018 0.000 2.033 275 E HA -0.080 4.268 4.350 -0.004 0.000 0.189 275 E C 1.868 178.457 176.600 -0.017 0.000 0.979 275 E CA 0.956 57.367 56.400 0.018 0.000 0.802 275 E CB -0.258 29.449 29.700 0.010 0.000 0.763 275 E HN 0.461 nan 8.360 nan 0.000 0.449 276 N N 0.022 118.691 118.700 -0.051 0.000 2.395 276 N HA 0.043 4.780 4.740 -0.004 0.000 0.175 276 N C 1.208 176.673 175.510 -0.075 0.000 1.029 276 N CA 1.004 54.025 53.050 -0.049 0.000 0.897 276 N CB 0.622 39.080 38.487 -0.048 0.000 0.991 276 N HN 0.204 nan 8.380 nan 0.000 0.441 277 G N 0.747 109.447 108.800 -0.167 0.000 2.593 277 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.237 277 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.237 277 G C -0.862 173.807 174.900 -0.384 0.000 1.312 277 G CA -0.510 44.409 45.100 -0.302 0.000 0.896 277 G HN 0.120 nan 8.290 nan 0.000 0.574 278 F N 1.613 121.601 119.950 0.064 0.000 2.394 278 F HA 0.518 5.042 4.527 -0.004 0.000 0.340 278 F C -0.551 175.293 175.800 0.074 0.000 1.105 278 F CA -1.435 56.601 58.000 0.061 0.000 1.124 278 F CB 1.407 40.445 39.000 0.063 0.000 1.145 278 F HN 0.175 nan 8.300 nan 0.000 0.505 279 P HA -0.202 nan 4.420 nan 0.000 0.217 279 P C 0.643 178.123 177.300 0.299 0.000 1.151 279 P CA 1.537 64.770 63.100 0.222 0.000 0.849 279 P CB 0.211 31.971 31.700 0.100 0.000 0.787 280 N N -1.309 117.550 118.700 0.266 0.000 2.230 280 N HA 0.177 4.914 4.740 -0.004 0.000 0.202 280 N C 0.761 176.377 175.510 0.177 0.000 1.119 280 N CA 0.831 54.020 53.050 0.232 0.000 0.851 280 N CB 0.556 39.157 38.487 0.190 0.000 0.990 280 N HN 0.125 nan 8.380 nan 0.000 0.497 281 G N -0.331 108.594 108.800 0.207 0.000 2.733 281 G HA2 0.201 4.158 3.960 -0.004 0.000 0.686 281 G HA3 0.201 4.158 3.960 -0.004 0.000 0.686 281 G C -0.039 174.977 174.900 0.194 0.000 1.373 281 G CA -0.502 44.707 45.100 0.181 0.000 0.838 281 G HN 0.605 nan 8.290 nan 0.000 0.588 282 G N 0.827 109.748 108.800 0.201 0.000 2.403 282 G HA2 0.702 4.659 3.960 -0.004 0.000 0.223 282 G HA3 0.702 4.659 3.960 -0.004 0.000 0.223 282 G C -2.862 172.184 174.900 0.244 0.000 1.287 282 G CA 0.537 45.745 45.100 0.180 0.000 0.982 282 G HN 1.411 nan 8.290 nan 0.000 0.471 283 P HA 0.543 nan 4.420 nan 0.000 0.274 283 P C -0.938 176.544 177.300 0.303 0.000 1.237 283 P CA -0.126 63.141 63.100 0.279 0.000 0.793 283 P CB 0.878 32.720 31.700 0.236 0.000 0.977 284 K N 0.644 121.154 120.400 0.183 0.000 2.469 284 K HA 0.305 4.622 4.320 -0.004 0.000 0.254 284 K C -1.434 175.251 176.600 0.142 0.000 0.939 284 K CA -0.669 55.690 56.287 0.119 0.000 0.812 284 K CB 2.388 34.923 32.500 0.059 0.000 1.301 284 K HN 0.492 nan 8.250 nan 0.000 0.433 285 Y N 0.635 120.943 120.300 0.014 0.000 2.342 285 Y HA 0.225 4.772 4.550 -0.005 0.000 0.338 285 Y C 0.333 176.224 175.900 -0.014 0.000 0.965 285 Y CA 0.170 58.276 58.100 0.010 0.000 1.159 285 Y CB 1.630 40.095 38.460 0.008 0.000 1.157 285 Y HN 0.575 nan 8.280 nan 0.000 0.486 286 T N 4.713 118.875 114.554 -0.654 0.000 3.182 286 T HA 0.305 4.653 4.350 -0.004 0.000 0.277 286 T C 0.574 174.868 174.700 -0.677 0.000 1.013 286 T CA 0.349 62.133 62.100 -0.525 0.000 0.900 286 T CB -0.590 68.129 68.868 -0.249 0.000 1.098 286 T HN 0.923 nan 8.240 nan 0.000 0.543 287 G N 2.367 110.422 108.800 -1.241 0.000 2.508 287 G HA2 0.542 4.499 3.960 -0.004 0.000 0.278 287 G HA3 0.542 4.499 3.960 -0.004 0.000 0.278 287 G C -2.620 171.986 174.900 -0.491 0.000 1.389 287 G CA -1.073 43.591 45.100 -0.727 0.000 1.050 287 G HN 0.140 nan 8.290 nan 0.000 0.522 288 P HA 0.368 nan 4.420 nan 0.000 0.277 288 P C -0.893 176.309 177.300 -0.164 0.000 1.240 288 P CA -0.568 62.412 63.100 -0.201 0.000 0.798 288 P CB 0.933 32.566 31.700 -0.112 0.000 0.979 289 R N 1.007 121.374 120.500 -0.222 0.000 2.369 289 R HA 0.267 4.604 4.340 -0.004 0.000 0.310 289 R C 0.221 176.161 176.300 -0.600 0.000 1.141 289 R CA -0.173 55.689 56.100 -0.397 0.000 1.116 289 R CB -0.747 29.288 30.300 -0.441 0.000 1.135 289 R HN 0.526 nan 8.270 nan 0.000 0.529 290 H N 3.134 121.801 119.070 -0.672 0.000 2.489 290 H HA 0.262 4.815 4.556 -0.004 0.000 0.322 290 H C -0.878 174.014 175.328 -0.727 0.000 1.091 290 H CA -0.620 55.092 56.048 -0.560 0.000 1.291 290 H CB 0.698 30.348 29.762 -0.188 0.000 1.436 290 H HN 0.267 nan 8.280 nan 0.000 0.480 291 F N 3.372 122.832 119.950 -0.816 0.000 2.361 291 F HA 0.099 4.623 4.527 -0.004 0.000 0.364 291 F C 0.382 175.815 175.800 -0.612 0.000 1.117 291 F CA -0.900 56.697 58.000 -0.672 0.000 1.071 291 F CB 1.061 39.603 39.000 -0.763 0.000 1.188 291 F HN 0.511 nan 8.300 nan 0.000 0.464 292 D N 4.430 124.722 120.400 -0.180 0.000 2.518 292 D HA 0.155 4.792 4.640 -0.004 0.000 0.230 292 D C -0.979 175.363 176.300 0.070 0.000 1.138 292 D CA -0.127 53.845 54.000 -0.047 0.000 0.964 292 D CB -0.126 40.739 40.800 0.109 0.000 1.011 292 D HN 0.353 nan 8.370 nan 0.000 0.517 293 Y N -0.265 119.961 120.300 -0.123 0.000 2.698 293 Y HA 0.712 5.259 4.550 -0.005 0.000 0.332 293 Y C -1.315 174.509 175.900 -0.126 0.000 1.119 293 Y CA -1.440 56.592 58.100 -0.113 0.000 1.109 293 Y CB 1.242 39.646 38.460 -0.093 0.000 1.308 293 Y HN -0.129 nan 8.280 nan 0.000 0.499 294 K N 2.162 122.218 120.400 -0.573 0.000 2.541 294 K HA 0.409 4.727 4.320 -0.004 0.000 0.250 294 K C -3.081 173.327 176.600 -0.320 0.000 0.950 294 K CA -1.995 53.925 56.287 -0.611 0.000 0.805 294 K CB 2.209 34.231 32.500 -0.798 0.000 1.166 294 K HN 0.399 nan 8.250 nan 0.000 0.430 295 P HA 0.062 nan 4.420 nan 0.000 0.271 295 P C -0.741 176.676 177.300 0.194 0.000 1.233 295 P CA -0.219 62.890 63.100 0.014 0.000 0.764 295 P CB 0.749 32.394 31.700 -0.092 0.000 0.825 296 S N 3.267 119.072 115.700 0.174 0.000 2.642 296 S HA -0.119 4.349 4.470 -0.004 0.000 0.308 296 S C 1.720 176.407 174.600 0.146 0.000 1.255 296 S CA -0.086 58.236 58.200 0.203 0.000 1.057 296 S CB 0.151 63.430 63.200 0.132 0.000 0.785 296 S HN 0.532 nan 8.310 nan 0.000 0.500 297 R N 2.096 122.692 120.500 0.160 0.000 2.189 297 R HA -0.116 4.222 4.340 -0.004 0.000 0.223 297 R C 1.785 178.051 176.300 -0.056 0.000 1.092 297 R CA 1.748 57.819 56.100 -0.049 0.000 0.989 297 R CB -1.234 28.989 30.300 -0.128 0.000 0.876 297 R HN 0.748 nan 8.270 nan 0.000 0.457 298 T N -1.969 112.584 114.554 -0.003 0.000 2.881 298 T HA -0.077 4.270 4.350 -0.004 0.000 0.270 298 T C 0.117 174.803 174.700 -0.024 0.000 1.068 298 T CA 0.863 62.958 62.100 -0.008 0.000 1.131 298 T CB -0.206 68.673 68.868 0.018 0.000 0.871 298 T HN 0.185 nan 8.240 nan 0.000 0.479 299 D N 0.988 121.367 120.400 -0.035 0.000 2.193 299 D HA 0.619 5.256 4.640 -0.004 0.000 0.249 299 D C 0.639 176.874 176.300 -0.107 0.000 1.034 299 D CA -0.121 53.850 54.000 -0.049 0.000 0.902 299 D CB 1.312 42.092 40.800 -0.032 0.000 1.182 299 D HN 0.366 nan 8.370 nan 0.000 0.436 300 G N -0.097 108.654 108.800 -0.082 0.000 2.532 300 G HA2 0.072 4.029 3.960 -0.004 0.000 0.291 300 G HA3 0.072 4.029 3.960 -0.004 0.000 0.291 300 G C 0.234 175.041 174.900 -0.154 0.000 1.349 300 G CA -0.216 44.826 45.100 -0.097 0.000 1.038 300 G HN 0.489 nan 8.290 nan 0.000 0.518 301 Y N -0.400 119.871 120.300 -0.048 0.000 2.315 301 Y HA -0.114 4.434 4.550 -0.005 0.000 0.288 301 Y C 2.646 178.531 175.900 -0.027 0.000 1.154 301 Y CA 1.806 59.857 58.100 -0.081 0.000 1.229 301 Y CB 0.174 38.655 38.460 0.034 0.000 0.980 301 Y HN 0.329 nan 8.280 nan 0.000 0.540 302 D N -1.227 119.284 120.400 0.185 0.000 2.178 302 D HA -0.105 4.533 4.640 -0.004 0.000 0.202 302 D C 2.370 178.729 176.300 0.099 0.000 0.974 302 D CA 1.306 55.417 54.000 0.185 0.000 0.841 302 D CB -0.600 40.285 40.800 0.141 0.000 0.953 302 D HN 0.418 nan 8.370 nan 0.000 0.478 303 G N 0.533 109.343 108.800 0.017 0.000 2.403 303 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.216 303 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.216 303 G C 1.848 176.706 174.900 -0.071 0.000 1.154 303 G CA 0.546 45.639 45.100 -0.013 0.000 0.784 303 G HN 0.196 nan 8.290 nan 0.000 0.538 304 V N 0.155 119.932 119.914 -0.229 0.000 2.220 304 V HA -0.223 3.894 4.120 -0.004 0.000 0.246 304 V C 2.476 178.364 176.094 -0.344 0.000 1.049 304 V CA 2.089 64.124 62.300 -0.441 0.000 1.003 304 V CB -0.905 30.426 31.823 -0.820 0.000 0.634 304 V HN 0.642 nan 8.190 nan 0.000 0.444 305 W N -0.039 121.308 121.300 0.078 0.000 2.374 305 W HA -0.128 4.530 4.660 -0.005 0.000 0.288 305 W C 2.312 178.838 176.519 0.011 0.000 1.218 305 W CA 0.636 58.001 57.345 0.034 0.000 1.245 305 W CB -0.515 28.973 29.460 0.047 0.000 1.126 305 W HN 0.256 nan 8.180 nan 0.000 0.545 306 D N 0.185 120.687 120.400 0.169 0.000 2.097 306 D HA -0.193 4.444 4.640 -0.004 0.000 0.195 306 D C 2.358 178.688 176.300 0.049 0.000 0.989 306 D CA 2.235 56.294 54.000 0.098 0.000 0.827 306 D CB -0.856 39.990 40.800 0.076 0.000 0.966 306 D HN 0.147 nan 8.370 nan 0.000 0.456 307 S N 0.699 116.424 115.700 0.042 0.000 2.368 307 S HA -0.100 4.367 4.470 -0.004 0.000 0.225 307 S C 2.207 176.748 174.600 -0.099 0.000 1.030 307 S CA 1.413 59.618 58.200 0.009 0.000 0.999 307 S CB -0.388 62.916 63.200 0.174 0.000 0.844 307 S HN 0.227 nan 8.310 nan 0.000 0.459 308 A N 2.410 125.236 122.820 0.009 0.000 1.883 308 A HA -0.101 4.217 4.320 -0.004 0.000 0.217 308 A C 2.293 179.827 177.584 -0.084 0.000 1.186 308 A CA 1.734 53.726 52.037 -0.075 0.000 0.624 308 A CB -0.705 18.208 19.000 -0.144 0.000 0.822 308 A HN 0.609 nan 8.150 nan 0.000 0.444 309 K N -0.490 119.890 120.400 -0.034 0.000 2.009 309 K HA -0.111 4.206 4.320 -0.004 0.000 0.210 309 K C 2.376 178.926 176.600 -0.084 0.000 1.049 309 K CA 1.233 57.509 56.287 -0.019 0.000 0.929 309 K CB -0.388 32.130 32.500 0.029 0.000 0.714 309 K HN 0.444 nan 8.250 nan 0.000 0.440 310 A N 2.106 124.861 122.820 -0.109 0.000 1.908 310 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 310 A C 1.890 179.299 177.584 -0.292 0.000 1.181 310 A CA 1.669 53.623 52.037 -0.138 0.000 0.627 310 A CB -0.619 18.325 19.000 -0.094 0.000 0.818 310 A HN 0.295 nan 8.150 nan 0.000 0.445 311 N N -0.398 117.988 118.700 -0.522 0.000 2.061 311 N HA -0.178 4.560 4.740 -0.004 0.000 0.193 311 N C 1.862 176.866 175.510 -0.842 0.000 1.030 311 N CA 1.987 54.487 53.050 -0.916 0.000 0.856 311 N CB -0.335 37.251 38.487 -1.502 0.000 1.023 311 N HN 0.560 nan 8.380 nan 0.000 0.424 312 M N 0.366 119.567 119.600 -0.665 0.000 2.132 312 M HA -0.077 4.400 4.480 -0.004 0.000 0.263 312 M C 2.274 178.458 176.300 -0.193 0.000 1.065 312 M CA 1.029 55.977 55.300 -0.587 0.000 1.122 312 M CB -0.196 32.227 32.600 -0.294 0.000 1.365 312 M HN 0.020 nan 8.290 nan 0.000 0.411 313 S N 0.409 116.056 115.700 -0.088 0.000 2.348 313 S HA -0.112 4.356 4.470 -0.004 0.000 0.221 313 S C 1.925 176.562 174.600 0.060 0.000 1.033 313 S CA 1.210 59.420 58.200 0.017 0.000 1.010 313 S CB -0.185 63.022 63.200 0.010 0.000 0.891 313 S HN 0.358 nan 8.310 nan 0.000 0.442 314 M N 0.147 119.768 119.600 0.034 0.000 2.065 314 M HA -0.126 4.351 4.480 -0.004 0.000 0.259 314 M C 2.049 178.467 176.300 0.197 0.000 1.069 314 M CA 1.652 56.995 55.300 0.071 0.000 1.110 314 M CB -1.386 31.222 32.600 0.012 0.000 1.328 314 M HN 0.370 nan 8.290 nan 0.000 0.405 315 Y N 1.047 121.464 120.300 0.195 0.000 2.165 315 Y HA -0.216 4.331 4.550 -0.005 0.000 0.286 315 Y C 2.234 178.286 175.900 0.255 0.000 1.155 315 Y CA 1.753 60.051 58.100 0.330 0.000 1.164 315 Y CB -0.407 38.234 38.460 0.303 0.000 0.978 315 Y HN 0.128 nan 8.280 nan 0.000 0.513 316 L N -0.993 120.486 121.223 0.426 0.000 2.109 316 L HA -0.212 4.126 4.340 -0.004 0.000 0.207 316 L C 2.356 179.343 176.870 0.194 0.000 1.086 316 L CA 0.779 55.819 54.840 0.335 0.000 0.760 316 L CB -0.560 41.686 42.059 0.312 0.000 0.910 316 L HN 0.250 nan 8.230 nan 0.000 0.437 317 L N -0.506 120.805 121.223 0.147 0.000 2.017 317 L HA -0.222 4.116 4.340 -0.004 0.000 0.208 317 L C 2.528 179.460 176.870 0.103 0.000 1.073 317 L CA 1.323 56.223 54.840 0.101 0.000 0.745 317 L CB -0.496 41.603 42.059 0.067 0.000 0.894 317 L HN 0.273 nan 8.230 nan 0.000 0.432 318 L N -0.169 121.115 121.223 0.100 0.000 2.046 318 L HA -0.234 4.104 4.340 -0.004 0.000 0.208 318 L C 2.715 179.622 176.870 0.061 0.000 1.077 318 L CA 1.262 56.171 54.840 0.114 0.000 0.747 318 L CB -0.460 41.636 42.059 0.062 0.000 0.896 318 L HN 0.254 nan 8.230 nan 0.000 0.432 319 K N 0.123 120.532 120.400 0.015 0.000 2.063 319 K HA -0.254 4.063 4.320 -0.004 0.000 0.208 319 K C 2.100 178.737 176.600 0.061 0.000 1.048 319 K CA 1.583 57.874 56.287 0.006 0.000 0.928 319 K CB -0.024 32.543 32.500 0.111 0.000 0.713 319 K HN 0.253 nan 8.250 nan 0.000 0.442 320 E N 0.372 120.632 120.200 0.101 0.000 2.038 320 E HA -0.227 4.121 4.350 -0.004 0.000 0.195 320 E C 2.099 178.783 176.600 0.140 0.000 1.000 320 E CA 1.482 57.947 56.400 0.109 0.000 0.803 320 E CB 0.082 29.845 29.700 0.106 0.000 0.750 320 E HN 0.286 nan 8.360 nan 0.000 0.448 321 R N -0.128 120.482 120.500 0.183 0.000 2.096 321 R HA -0.082 4.255 4.340 -0.004 0.000 0.235 321 R C 2.324 178.855 176.300 0.385 0.000 1.127 321 R CA 1.115 57.380 56.100 0.275 0.000 0.968 321 R CB -0.229 30.215 30.300 0.240 0.000 0.861 321 R HN 0.123 nan 8.270 nan 0.000 0.440 322 A N 0.886 123.873 122.820 0.277 0.000 1.968 322 A HA -0.046 4.272 4.320 -0.004 0.000 0.217 322 A C 2.097 179.740 177.584 0.099 0.000 1.169 322 A CA 0.901 52.977 52.037 0.065 0.000 0.638 322 A CB -0.300 18.481 19.000 -0.365 0.000 0.812 322 A HN 0.145 nan 8.150 nan 0.000 0.446 323 L N -0.876 120.393 121.223 0.077 0.000 2.044 323 L HA -0.118 4.219 4.340 -0.004 0.000 0.205 323 L C 3.118 180.021 176.870 0.055 0.000 1.075 323 L CA 0.976 55.845 54.840 0.048 0.000 0.747 323 L CB -0.605 41.481 42.059 0.045 0.000 0.903 323 L HN 0.403 nan 8.230 nan 0.000 0.435 324 A N 0.185 123.068 122.820 0.105 0.000 1.883 324 A HA -0.297 4.021 4.320 -0.004 0.000 0.217 324 A C 2.192 179.728 177.584 -0.079 0.000 1.186 324 A CA 1.877 53.981 52.037 0.111 0.000 0.624 324 A CB -0.924 18.233 19.000 0.262 0.000 0.822 324 A HN 0.427 nan 8.150 nan 0.000 0.444 325 F N 0.712 120.435 119.950 -0.378 0.000 2.069 325 F HA -0.185 4.339 4.527 -0.004 0.000 0.298 325 F C 2.237 177.861 175.800 -0.292 0.000 1.113 325 F CA 2.016 59.599 58.000 -0.695 0.000 1.214 325 F CB -0.216 38.668 39.000 -0.194 0.000 0.978 325 F HN 0.060 nan 8.300 nan 0.000 0.474 326 R N 0.784 121.051 120.500 -0.389 0.000 2.115 326 R HA 0.086 4.423 4.340 -0.004 0.000 0.226 326 R C 2.342 178.514 176.300 -0.214 0.000 1.100 326 R CA 1.072 56.933 56.100 -0.399 0.000 0.980 326 R CB -1.776 28.402 30.300 -0.204 0.000 0.875 326 R HN 0.434 nan 8.270 nan 0.000 0.445 327 A N 1.071 123.814 122.820 -0.129 0.000 2.066 327 A HA -0.086 4.231 4.320 -0.004 0.000 0.218 327 A C 0.623 178.181 177.584 -0.043 0.000 1.157 327 A CA 0.312 52.315 52.037 -0.056 0.000 0.670 327 A CB -0.309 18.683 19.000 -0.014 0.000 0.804 327 A HN 0.137 nan 8.150 nan 0.000 0.453 328 D N 0.359 120.716 120.400 -0.073 0.000 2.382 328 D HA 0.091 4.729 4.640 -0.004 0.000 0.259 328 D C -1.238 175.065 176.300 0.005 0.000 1.224 328 D CA -1.918 52.082 54.000 0.001 0.000 0.894 328 D CB 1.075 41.910 40.800 0.059 0.000 1.127 328 D HN 0.133 nan 8.370 nan 0.000 0.487 329 P HA -0.150 nan 4.420 nan 0.000 0.218 329 P C 0.794 178.127 177.300 0.055 0.000 1.149 329 P CA 1.084 64.206 63.100 0.037 0.000 0.817 329 P CB 0.441 32.161 31.700 0.033 0.000 0.785 330 E N -0.255 119.991 120.200 0.077 0.000 2.106 330 E HA -0.085 4.263 4.350 -0.004 0.000 0.192 330 E C 2.153 178.812 176.600 0.098 0.000 0.984 330 E CA 0.845 57.299 56.400 0.091 0.000 0.806 330 E CB -0.552 29.213 29.700 0.107 0.000 0.750 330 E HN 0.031 nan 8.360 nan 0.000 0.458 331 V N 1.404 121.369 119.914 0.085 0.000 2.307 331 V HA -0.291 3.826 4.120 -0.004 0.000 0.245 331 V C 2.203 178.313 176.094 0.027 0.000 1.045 331 V CA 1.886 64.209 62.300 0.039 0.000 1.024 331 V CB -0.537 31.197 31.823 -0.149 0.000 0.651 331 V HN 0.276 nan 8.190 nan 0.000 0.449 332 Q N -0.054 119.768 119.800 0.037 0.000 2.084 332 Q HA -0.268 4.069 4.340 -0.004 0.000 0.202 332 Q C 2.315 178.428 176.000 0.189 0.000 0.978 332 Q CA 1.919 57.805 55.803 0.138 0.000 0.844 332 Q CB -0.253 28.546 28.738 0.102 0.000 0.898 332 Q HN 0.828 nan 8.270 nan 0.000 0.426 333 E N 1.010 121.284 120.200 0.123 0.000 2.047 333 E HA -0.202 4.146 4.350 -0.004 0.000 0.191 333 E C 2.029 178.698 176.600 0.115 0.000 0.987 333 E CA 1.016 57.484 56.400 0.114 0.000 0.799 333 E CB -0.170 29.576 29.700 0.077 0.000 0.752 333 E HN 0.281 nan 8.360 nan 0.000 0.449 334 A N 1.408 124.291 122.820 0.105 0.000 1.892 334 A HA -0.227 4.090 4.320 -0.004 0.000 0.218 334 A C 2.326 179.967 177.584 0.095 0.000 1.188 334 A CA 2.164 54.263 52.037 0.103 0.000 0.631 334 A CB -0.704 18.372 19.000 0.128 0.000 0.822 334 A HN 0.395 nan 8.150 nan 0.000 0.447 335 M N -1.027 118.621 119.600 0.080 0.000 2.108 335 M HA -0.188 4.289 4.480 -0.004 0.000 0.261 335 M C 2.323 178.596 176.300 -0.046 0.000 1.066 335 M CA 1.996 57.272 55.300 -0.041 0.000 1.107 335 M CB -0.324 32.160 32.600 -0.194 0.000 1.356 335 M HN 0.415 nan 8.290 nan 0.000 0.406 336 K N -0.092 120.435 120.400 0.212 0.000 2.001 336 K HA -0.129 4.188 4.320 -0.004 0.000 0.208 336 K C 1.867 178.558 176.600 0.150 0.000 1.048 336 K CA 1.942 58.425 56.287 0.326 0.000 0.932 336 K CB -0.187 32.496 32.500 0.304 0.000 0.715 336 K HN 0.273 nan 8.250 nan 0.000 0.437 337 T N 0.753 115.363 114.554 0.094 0.000 2.699 337 T HA -0.117 4.230 4.350 -0.004 0.000 0.268 337 T C 1.899 176.603 174.700 0.006 0.000 1.036 337 T CA 1.828 63.949 62.100 0.035 0.000 1.147 337 T CB -0.217 68.661 68.868 0.018 0.000 0.862 337 T HN 0.190 nan 8.240 nan 0.000 0.446 338 S N -0.122 115.591 115.700 0.021 0.000 2.555 338 S HA 0.282 4.750 4.470 -0.004 0.000 0.230 338 S C 1.747 176.425 174.600 0.130 0.000 0.978 338 S CA 0.633 58.838 58.200 0.009 0.000 0.934 338 S CB -0.231 63.017 63.200 0.079 0.000 0.766 338 S HN 0.825 nan 8.310 nan 0.000 0.533 339 G N 0.667 109.533 108.800 0.109 0.000 2.132 339 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.234 339 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.234 339 G C 0.737 175.678 174.900 0.067 0.000 0.989 339 G CA 0.276 45.459 45.100 0.138 0.000 0.676 339 G HN 0.371 nan 8.290 nan 0.000 0.522 340 V N -0.278 119.591 119.914 -0.075 0.000 2.287 340 V HA -0.164 3.953 4.120 -0.004 0.000 0.248 340 V C 2.486 178.429 176.094 -0.251 0.000 1.053 340 V CA 2.743 64.899 62.300 -0.240 0.000 1.027 340 V CB -0.717 30.860 31.823 -0.410 0.000 0.646 340 V HN 0.417 nan 8.190 nan 0.000 0.447 341 F N 0.288 120.284 119.950 0.078 0.000 2.187 341 F HA -0.021 4.503 4.527 -0.005 0.000 0.295 341 F C 2.445 178.279 175.800 0.057 0.000 1.091 341 F CA 1.250 59.285 58.000 0.059 0.000 1.308 341 F CB -0.843 38.186 39.000 0.047 0.000 1.030 341 F HN 0.123 nan 8.300 nan 0.000 0.487 342 E N 0.585 120.908 120.200 0.204 0.000 2.171 342 E HA -0.256 4.092 4.350 -0.004 0.000 0.197 342 E C 2.121 178.784 176.600 0.105 0.000 0.997 342 E CA 0.936 57.422 56.400 0.144 0.000 0.810 342 E CB -0.281 29.501 29.700 0.137 0.000 0.738 342 E HN 0.304 nan 8.360 nan 0.000 0.467 343 L N -0.076 121.195 121.223 0.080 0.000 2.265 343 L HA -0.025 4.313 4.340 -0.004 0.000 0.215 343 L C 2.003 178.895 176.870 0.036 0.000 1.117 343 L CA 1.860 56.726 54.840 0.042 0.000 0.782 343 L CB -0.494 41.571 42.059 0.010 0.000 0.914 343 L HN 0.170 nan 8.230 nan 0.000 0.441 344 G N -1.262 107.576 108.800 0.065 0.000 2.448 344 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.218 344 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.218 344 G C 0.552 175.488 174.900 0.060 0.000 1.135 344 G CA -0.103 45.038 45.100 0.068 0.000 0.784 344 G HN 0.478 nan 8.290 nan 0.000 0.543 345 E N 1.573 121.812 120.200 0.065 0.000 2.376 345 E HA 0.290 4.637 4.350 -0.004 0.000 0.266 345 E C 0.626 177.248 176.600 0.037 0.000 1.009 345 E CA -0.151 56.281 56.400 0.053 0.000 0.902 345 E CB 0.652 30.387 29.700 0.059 0.000 0.972 345 E HN 0.272 nan 8.360 nan 0.000 0.439 346 T N 0.393 114.965 114.554 0.030 0.000 2.855 346 T HA -0.002 4.346 4.350 -0.004 0.000 0.314 346 T C 1.147 175.858 174.700 0.018 0.000 1.077 346 T CA -0.428 61.684 62.100 0.021 0.000 1.095 346 T CB 1.140 70.019 68.868 0.018 0.000 0.987 346 T HN 0.333 nan 8.240 nan 0.000 0.546 347 T N 1.379 115.938 114.554 0.009 0.000 2.770 347 T HA 0.113 4.460 4.350 -0.004 0.000 0.263 347 T C 0.833 175.534 174.700 0.000 0.000 1.039 347 T CA 0.747 62.848 62.100 0.002 0.000 1.142 347 T CB -0.335 68.526 68.868 -0.011 0.000 0.868 347 T HN 0.429 nan 8.240 nan 0.000 0.435 348 L N 2.267 123.489 121.223 -0.001 0.000 2.375 348 L HA 0.313 4.650 4.340 -0.004 0.000 0.271 348 L C 0.351 177.225 176.870 0.006 0.000 1.107 348 L CA -0.931 53.908 54.840 -0.002 0.000 0.806 348 L CB 0.502 42.558 42.059 -0.006 0.000 1.146 348 L HN 0.128 nan 8.230 nan 0.000 0.447 349 N N 1.268 119.973 118.700 0.007 0.000 2.482 349 N HA 0.200 4.937 4.740 -0.004 0.000 0.260 349 N C -0.061 175.454 175.510 0.008 0.000 1.236 349 N CA -0.311 52.745 53.050 0.011 0.000 0.938 349 N CB 0.899 39.394 38.487 0.013 0.000 1.128 349 N HN 0.692 nan 8.380 nan 0.000 0.448 350 A N 0.345 123.170 122.820 0.009 0.000 2.567 350 A HA 0.369 4.686 4.320 -0.004 0.000 0.240 350 A C 1.449 179.037 177.584 0.005 0.000 1.053 350 A CA 0.691 52.732 52.037 0.007 0.000 0.755 350 A CB -0.886 18.119 19.000 0.008 0.000 0.978 350 A HN 0.952 nan 8.150 nan 0.000 0.507 351 G N 1.250 110.051 108.800 0.003 0.000 2.245 351 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.264 351 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.264 351 G C 0.309 175.210 174.900 0.001 0.000 0.985 351 G CA 0.763 45.864 45.100 0.002 0.000 0.625 351 G HN 1.190 nan 8.290 nan 0.000 0.536 352 E N 1.341 121.542 120.200 0.001 0.000 2.384 352 E HA 0.485 4.832 4.350 -0.004 0.000 0.266 352 E C 0.999 177.596 176.600 -0.005 0.000 1.012 352 E CA 0.254 56.653 56.400 -0.001 0.000 0.901 352 E CB 0.387 30.087 29.700 0.000 0.000 0.967 352 E HN 0.555 nan 8.360 nan 0.000 0.435 353 S N 2.994 118.690 115.700 -0.007 0.000 2.713 353 S HA 0.524 4.991 4.470 -0.004 0.000 0.283 353 S C 1.061 175.650 174.600 -0.017 0.000 1.161 353 S CA -0.250 57.943 58.200 -0.011 0.000 0.999 353 S CB 1.608 64.802 63.200 -0.010 0.000 1.039 353 S HN 0.654 nan 8.310 nan 0.000 0.548 354 A N 1.609 124.416 122.820 -0.023 0.000 1.873 354 A HA 0.060 4.378 4.320 -0.004 0.000 0.218 354 A C 2.458 180.021 177.584 -0.035 0.000 1.193 354 A CA 2.364 54.380 52.037 -0.034 0.000 0.629 354 A CB -1.905 17.073 19.000 -0.037 0.000 0.826 354 A HN 1.485 nan 8.150 nan 0.000 0.447 355 A N 0.235 123.039 122.820 -0.026 0.000 1.869 355 A HA -0.302 4.015 4.320 -0.004 0.000 0.218 355 A C 1.788 179.363 177.584 -0.014 0.000 1.203 355 A CA 2.214 54.239 52.037 -0.020 0.000 0.638 355 A CB -0.959 18.034 19.000 -0.013 0.000 0.831 355 A HN 0.549 nan 8.150 nan 0.000 0.450 356 D N -0.329 120.066 120.400 -0.009 0.000 2.103 356 D HA -0.200 4.438 4.640 -0.004 0.000 0.190 356 D C 1.908 178.207 176.300 -0.003 0.000 0.997 356 D CA 1.763 55.762 54.000 -0.002 0.000 0.833 356 D CB -0.782 40.018 40.800 -0.001 0.000 0.961 356 D HN 0.440 nan 8.370 nan 0.000 0.447 357 L N 0.341 121.555 121.223 -0.014 0.000 2.042 357 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 357 L C 2.316 179.172 176.870 -0.024 0.000 1.076 357 L CA 1.608 56.437 54.840 -0.019 0.000 0.749 357 L CB -0.531 41.506 42.059 -0.037 0.000 0.893 357 L HN -0.021 nan 8.230 nan 0.000 0.432 358 M N -0.289 119.284 119.600 -0.045 0.000 2.073 358 M HA -0.269 4.209 4.480 -0.004 0.000 0.258 358 M C 1.482 177.788 176.300 0.010 0.000 1.070 358 M CA 2.438 57.701 55.300 -0.062 0.000 1.103 358 M CB -0.858 31.703 32.600 -0.066 0.000 1.321 358 M HN 0.419 nan 8.290 nan 0.000 0.405 359 N N -0.058 118.656 118.700 0.023 0.000 2.322 359 N HA -0.024 4.714 4.740 -0.004 0.000 0.194 359 N C -0.315 175.229 175.510 0.056 0.000 1.126 359 N CA -0.186 52.893 53.050 0.047 0.000 0.845 359 N CB 0.112 38.618 38.487 0.032 0.000 0.976 359 N HN 0.172 nan 8.380 nan 0.000 0.475 360 D N -0.010 120.424 120.400 0.057 0.000 2.344 360 D HA 0.078 4.715 4.640 -0.004 0.000 0.253 360 D C 0.916 177.273 176.300 0.096 0.000 1.255 360 D CA 0.179 54.216 54.000 0.062 0.000 0.894 360 D CB 0.765 41.594 40.800 0.049 0.000 1.067 360 D HN -0.144 nan 8.370 nan 0.000 0.492 361 S N 3.066 118.819 115.700 0.089 0.000 2.387 361 S HA -0.233 4.235 4.470 -0.004 0.000 0.230 361 S C 1.902 176.571 174.600 0.115 0.000 1.035 361 S CA 1.483 59.740 58.200 0.096 0.000 1.014 361 S CB -0.164 63.075 63.200 0.064 0.000 0.836 361 S HN 0.652 nan 8.310 nan 0.000 0.466 362 A N 0.024 122.915 122.820 0.117 0.000 2.015 362 A HA 0.028 4.346 4.320 -0.004 0.000 0.219 362 A C 2.256 179.978 177.584 0.229 0.000 1.163 362 A CA 1.771 53.900 52.037 0.153 0.000 0.646 362 A CB -0.534 18.536 19.000 0.116 0.000 0.806 362 A HN 0.531 nan 8.150 nan 0.000 0.448 363 S N -2.564 113.231 115.700 0.158 0.000 2.501 363 S HA 0.253 4.721 4.470 -0.004 0.000 0.220 363 S C 0.989 175.648 174.600 0.098 0.000 0.997 363 S CA 0.760 59.001 58.200 0.069 0.000 0.919 363 S CB -0.082 63.130 63.200 0.020 0.000 0.778 363 S HN 0.633 nan 8.310 nan 0.000 0.523 364 F N 0.716 120.677 119.950 0.019 0.000 1.885 364 F HA 0.506 5.030 4.527 -0.004 0.000 0.228 364 F C 1.980 177.842 175.800 0.102 0.000 1.217 364 F CA 0.365 58.382 58.000 0.028 0.000 1.307 364 F CB -0.730 38.261 39.000 -0.015 0.000 1.822 364 F HN -0.013 nan 8.300 nan 0.000 0.336 365 A N 0.502 123.275 122.820 -0.078 0.000 1.869 365 A HA -0.089 4.229 4.320 -0.004 0.000 0.218 365 A C 2.035 179.571 177.584 -0.080 0.000 1.203 365 A CA 2.131 54.082 52.037 -0.144 0.000 0.638 365 A CB -1.784 17.216 19.000 -0.000 0.000 0.831 365 A HN 0.648 nan 8.150 nan 0.000 0.450 366 G N -2.282 106.528 108.800 0.017 0.000 3.383 366 G HA2 0.370 4.327 3.960 -0.004 0.000 0.251 366 G HA3 0.370 4.327 3.960 -0.004 0.000 0.251 366 G C -0.005 174.939 174.900 0.072 0.000 1.203 366 G CA -0.376 44.741 45.100 0.027 0.000 0.852 366 G HN 0.285 nan 8.290 nan 0.000 0.531 367 F N 1.323 121.236 119.950 -0.062 0.000 2.412 367 F HA 0.391 4.916 4.527 -0.004 0.000 0.348 367 F C -0.233 175.542 175.800 -0.042 0.000 1.102 367 F CA -1.635 56.347 58.000 -0.031 0.000 1.196 367 F CB 1.457 40.456 39.000 -0.002 0.000 1.144 367 F HN -0.028 nan 8.300 nan 0.000 0.541 368 D N 4.969 124.922 120.400 -0.745 0.000 2.456 368 D HA 0.333 4.970 4.640 -0.004 0.000 0.219 368 D C 0.682 176.609 176.300 -0.623 0.000 1.126 368 D CA 0.115 53.821 54.000 -0.489 0.000 0.890 368 D CB 1.158 41.766 40.800 -0.319 0.000 1.025 368 D HN 0.653 nan 8.370 nan 0.000 0.511 369 A N 4.368 127.032 122.820 -0.260 0.000 1.930 369 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 369 A C 1.860 179.425 177.584 -0.031 0.000 1.175 369 A CA 0.985 53.026 52.037 0.008 0.000 0.627 369 A CB -0.184 18.931 19.000 0.192 0.000 0.815 369 A HN 0.565 nan 8.150 nan 0.000 0.443 370 E N 0.345 120.507 120.200 -0.063 0.000 2.077 370 E HA -0.138 4.210 4.350 -0.004 0.000 0.193 370 E C 2.259 178.813 176.600 -0.076 0.000 0.989 370 E CA 1.271 57.642 56.400 -0.049 0.000 0.800 370 E CB -0.681 28.991 29.700 -0.047 0.000 0.746 370 E HN 0.587 nan 8.360 nan 0.000 0.452 371 A N 1.836 124.575 122.820 -0.134 0.000 1.897 371 A HA 0.053 4.370 4.320 -0.004 0.000 0.215 371 A C 2.487 179.994 177.584 -0.128 0.000 1.181 371 A CA 1.761 53.717 52.037 -0.135 0.000 0.620 371 A CB -0.588 18.316 19.000 -0.160 0.000 0.821 371 A HN 0.266 nan 8.150 nan 0.000 0.443 372 A N 0.095 122.818 122.820 -0.162 0.000 1.940 372 A HA 0.119 4.436 4.320 -0.004 0.000 0.219 372 A C 2.411 179.993 177.584 -0.003 0.000 1.176 372 A CA 2.014 54.017 52.037 -0.056 0.000 0.631 372 A CB -1.013 18.004 19.000 0.028 0.000 0.814 372 A HN 1.160 nan 8.150 nan 0.000 0.446 373 A N -0.671 122.162 122.820 0.021 0.000 2.186 373 A HA -0.121 4.196 4.320 -0.004 0.000 0.219 373 A C 1.789 179.369 177.584 -0.007 0.000 1.159 373 A CA 1.573 53.634 52.037 0.040 0.000 0.680 373 A CB -0.334 18.696 19.000 0.050 0.000 0.787 373 A HN 0.485 nan 8.150 nan 0.000 0.467 374 E N -0.171 119.998 120.200 -0.052 0.000 2.216 374 E HA -0.071 4.277 4.350 -0.004 0.000 0.192 374 E C 1.011 177.536 176.600 -0.125 0.000 0.988 374 E CA 0.003 56.360 56.400 -0.070 0.000 0.834 374 E CB -0.309 29.349 29.700 -0.070 0.000 0.772 374 E HN 0.645 nan 8.360 nan 0.000 0.479 375 R N 2.586 122.966 120.500 -0.200 0.000 2.474 375 R HA -0.137 4.200 4.340 -0.004 0.000 0.290 375 R C 0.069 176.127 176.300 -0.403 0.000 0.918 375 R CA 0.200 56.077 56.100 -0.372 0.000 1.130 375 R CB -0.021 29.899 30.300 -0.634 0.000 0.881 375 R HN -0.142 nan 8.270 nan 0.000 0.416 376 N N 4.915 123.421 118.700 -0.323 0.000 2.415 376 N HA 0.015 4.752 4.740 -0.004 0.000 0.246 376 N C -0.075 175.227 175.510 -0.346 0.000 1.078 376 N CA -0.109 52.804 53.050 -0.227 0.000 0.942 376 N CB 0.259 38.671 38.487 -0.126 0.000 1.140 376 N HN 0.501 nan 8.380 nan 0.000 0.501 377 F N 3.234 123.017 119.950 -0.279 0.000 2.407 377 F HA 0.109 4.633 4.527 -0.004 0.000 0.299 377 F C 1.864 177.313 175.800 -0.585 0.000 1.097 377 F CA 0.845 58.480 58.000 -0.608 0.000 1.422 377 F CB -0.327 37.956 39.000 -1.196 0.000 1.067 377 F HN 0.661 nan 8.300 nan 0.000 0.539 378 A N -0.599 122.124 122.820 -0.161 0.000 2.791 378 A HA -0.264 4.054 4.320 -0.004 0.000 0.292 378 A C 1.056 178.677 177.584 0.062 0.000 1.487 378 A CA 0.688 52.705 52.037 -0.034 0.000 0.760 378 A CB -2.593 16.389 19.000 -0.031 0.000 1.031 378 A HN 0.333 nan 8.150 nan 0.000 0.503 379 F N -0.858 119.166 119.950 0.124 0.000 2.259 379 F HA 0.020 4.545 4.527 -0.005 0.000 0.298 379 F C 2.164 178.010 175.800 0.077 0.000 1.088 379 F CA 1.274 59.328 58.000 0.091 0.000 1.358 379 F CB -0.474 38.563 39.000 0.062 0.000 1.040 379 F HN 0.487 nan 8.300 nan 0.000 0.505 380 I N -0.413 120.303 120.570 0.244 0.000 2.142 380 I HA -0.278 3.890 4.170 -0.004 0.000 0.240 380 I C 2.695 178.895 176.117 0.139 0.000 1.078 380 I CA 1.319 62.712 61.300 0.155 0.000 1.343 380 I CB -0.515 37.551 38.000 0.111 0.000 1.046 380 I HN -0.036 nan 8.210 nan 0.000 0.405 381 R N 0.716 121.293 120.500 0.128 0.000 2.083 381 R HA -0.230 4.108 4.340 -0.004 0.000 0.237 381 R C 2.380 178.774 176.300 0.157 0.000 1.137 381 R CA 1.744 57.914 56.100 0.117 0.000 0.951 381 R CB -0.395 29.960 30.300 0.092 0.000 0.851 381 R HN 0.218 nan 8.270 nan 0.000 0.434 382 L N 1.420 122.760 121.223 0.194 0.000 2.042 382 L HA -0.185 4.152 4.340 -0.004 0.000 0.210 382 L C 1.776 178.810 176.870 0.273 0.000 1.076 382 L CA 2.001 56.992 54.840 0.251 0.000 0.749 382 L CB -0.831 41.395 42.059 0.278 0.000 0.893 382 L HN 0.192 nan 8.230 nan 0.000 0.432 383 N N -1.058 117.774 118.700 0.219 0.000 2.120 383 N HA -0.250 4.487 4.740 -0.004 0.000 0.188 383 N C 1.923 177.519 175.510 0.143 0.000 1.024 383 N CA 1.289 54.451 53.050 0.186 0.000 0.852 383 N CB -0.182 38.380 38.487 0.126 0.000 1.003 383 N HN 0.389 nan 8.380 nan 0.000 0.424 384 Q N 0.397 120.267 119.800 0.117 0.000 2.112 384 Q HA -0.050 4.287 4.340 -0.004 0.000 0.206 384 Q C 1.897 177.949 176.000 0.086 0.000 0.987 384 Q CA 1.465 57.315 55.803 0.077 0.000 0.858 384 Q CB -0.414 28.366 28.738 0.071 0.000 0.905 384 Q HN 0.515 nan 8.270 nan 0.000 0.420 385 L N -0.695 120.626 121.223 0.164 0.000 2.093 385 L HA -0.113 4.225 4.340 -0.004 0.000 0.208 385 L C 2.359 179.377 176.870 0.247 0.000 1.085 385 L CA 0.983 55.974 54.840 0.253 0.000 0.755 385 L CB -0.749 41.516 42.059 0.342 0.000 0.904 385 L HN 0.269 nan 8.230 nan 0.000 0.435 386 A N 0.532 123.416 122.820 0.106 0.000 1.873 386 A HA -0.162 4.155 4.320 -0.004 0.000 0.215 386 A C 2.167 179.486 177.584 -0.440 0.000 1.186 386 A CA 1.333 53.108 52.037 -0.437 0.000 0.616 386 A CB -0.467 18.289 19.000 -0.406 0.000 0.823 386 A HN 0.274 nan 8.150 nan 0.000 0.442 387 I N 0.175 120.603 120.570 -0.236 0.000 2.226 387 I HA -0.233 3.934 4.170 -0.004 0.000 0.245 387 I C 2.263 178.238 176.117 -0.237 0.000 1.100 387 I CA 1.628 62.774 61.300 -0.257 0.000 1.374 387 I CB -1.840 36.082 38.000 -0.130 0.000 1.057 387 I HN 0.459 nan 8.210 nan 0.000 0.413 388 E N -0.167 119.947 120.200 -0.143 0.000 2.077 388 E HA -0.222 4.125 4.350 -0.004 0.000 0.193 388 E C 2.257 178.726 176.600 -0.218 0.000 0.989 388 E CA 0.944 57.256 56.400 -0.146 0.000 0.800 388 E CB -0.156 29.488 29.700 -0.093 0.000 0.746 388 E HN 0.554 nan 8.360 nan 0.000 0.452 389 H N 0.102 119.086 119.070 -0.143 0.000 2.353 389 H HA -0.114 4.439 4.556 -0.004 0.000 0.300 389 H C 2.311 177.484 175.328 -0.259 0.000 1.090 389 H CA 1.193 57.175 56.048 -0.110 0.000 1.327 389 H CB -0.070 29.712 29.762 0.033 0.000 1.383 389 H HN 0.125 nan 8.280 nan 0.000 0.508 390 L N 1.045 121.988 121.223 -0.466 0.000 2.083 390 L HA -0.112 4.225 4.340 -0.004 0.000 0.209 390 L C 2.054 178.733 176.870 -0.320 0.000 1.083 390 L CA 1.297 55.756 54.840 -0.636 0.000 0.752 390 L CB -0.689 40.708 42.059 -1.103 0.000 0.899 390 L HN 0.161 nan 8.230 nan 0.000 0.433 391 L N -0.297 120.777 121.223 -0.249 0.000 2.610 391 L HA 0.114 4.451 4.340 -0.004 0.000 0.232 391 L C 1.551 178.347 176.870 -0.123 0.000 1.149 391 L CA 0.747 55.488 54.840 -0.166 0.000 0.872 391 L CB -1.084 40.887 42.059 -0.146 0.000 0.992 391 L HN 0.629 nan 8.230 nan 0.000 0.447 392 G N -0.020 108.710 108.800 -0.116 0.000 2.153 392 G HA2 -0.366 3.591 3.960 -0.004 0.000 0.252 392 G HA3 -0.366 3.591 3.960 -0.004 0.000 0.252 392 G C 1.121 175.966 174.900 -0.092 0.000 0.994 392 G CA 0.762 45.815 45.100 -0.079 0.000 0.698 392 G HN 0.425 nan 8.290 nan 0.000 0.521 393 S N -0.800 114.826 115.700 -0.124 0.000 2.414 393 S HA 0.159 4.627 4.470 -0.004 0.000 0.227 393 S C 1.657 176.171 174.600 -0.142 0.000 1.022 393 S CA 1.139 59.269 58.200 -0.117 0.000 0.958 393 S CB 0.031 63.164 63.200 -0.112 0.000 0.797 393 S HN 0.661 nan 8.310 nan 0.000 0.493 394 R N 0.000 120.352 120.500 -0.246 0.000 2.786 394 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.936 56.100 -0.274 0.000 0.921 394 R CB 0.000 29.917 30.300 -0.639 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535