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 1xlb_1_A 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 0.000 176.156 176.094 0.103 0.000 1.182 2 V CA 0.000 62.360 62.300 0.100 0.000 1.235 2 V CB 0.000 31.881 31.823 0.096 0.000 1.184 3 Q N 4.692 124.559 119.800 0.110 0.000 2.327 3 Q HA 0.826 5.166 4.340 -0.001 0.000 0.270 3 Q C -2.690 173.401 176.000 0.152 0.000 1.022 3 Q CA -1.687 54.183 55.803 0.111 0.000 0.773 3 Q CB 2.083 nan 28.738 nan 0.000 1.251 3 Q HN 0.496 nan 8.270 nan 0.000 0.457 4 P HA 0.450 nan 4.420 nan 0.000 0.274 4 P C -0.397 177.025 177.300 0.203 0.000 1.231 4 P CA 0.132 63.408 63.100 0.294 0.000 0.790 4 P CB 1.317 33.284 31.700 0.446 0.000 0.951 5 T N -2.432 112.221 114.554 0.165 0.000 2.906 5 T HA 0.415 4.765 4.350 -0.001 0.000 0.295 5 T C -2.293 172.476 174.700 0.115 0.000 1.075 5 T CA -2.143 60.026 62.100 0.116 0.000 1.005 5 T CB 1.279 70.186 68.868 0.066 0.000 1.136 5 T HN -0.010 nan 8.240 nan 0.000 0.498 6 P HA -0.128 nan 4.420 nan 0.000 0.218 6 P C 1.609 179.024 177.300 0.192 0.000 1.146 6 P CA 1.629 64.886 63.100 0.262 0.000 0.820 6 P CB -0.242 31.613 31.700 0.259 0.000 0.778 7 A N -0.383 122.438 122.820 0.002 0.000 2.024 7 A HA -0.220 4.100 4.320 -0.001 0.000 0.220 7 A C 1.928 179.176 177.584 -0.560 0.000 1.164 7 A CA 1.853 53.765 52.037 -0.207 0.000 0.643 7 A CB -1.119 17.810 19.000 -0.119 0.000 0.806 7 A HN 0.128 nan 8.150 nan 0.000 0.451 8 D N -1.186 118.924 120.400 -0.483 0.000 2.269 8 D HA -0.044 4.596 4.640 -0.001 0.000 0.208 8 D C -0.125 175.596 176.300 -0.966 0.000 0.963 8 D CA 0.913 54.465 54.000 -0.747 0.000 0.864 8 D CB -0.421 39.914 40.800 -0.776 0.000 0.936 8 D HN 0.763 nan 8.370 nan 0.000 0.505 9 H N -1.396 117.286 119.070 -0.647 0.000 2.826 9 H HA -0.179 4.377 4.556 -0.001 0.000 0.306 9 H C -0.657 174.469 175.328 -0.337 0.000 1.235 9 H CA -0.557 55.129 56.048 -0.604 0.000 1.150 9 H CB -2.105 27.236 29.762 -0.702 0.000 1.409 9 H HN 0.053 nan 8.280 nan 0.000 0.420 10 F N 1.930 121.944 119.950 0.107 0.000 2.471 10 F HA 0.221 4.748 4.527 -0.000 0.000 0.365 10 F C 1.318 177.247 175.800 0.214 0.000 1.095 10 F CA 0.086 58.134 58.000 0.080 0.000 1.174 10 F CB 0.697 39.851 39.000 0.257 0.000 1.105 10 F HN 0.121 nan 8.300 nan 0.000 0.535 11 T N 0.563 115.253 114.554 0.228 0.000 2.912 11 T HA 0.806 5.156 4.350 -0.001 0.000 0.288 11 T C -0.929 173.819 174.700 0.079 0.000 1.030 11 T CA -0.713 61.573 62.100 0.311 0.000 1.020 11 T CB 1.515 70.592 68.868 0.349 0.000 1.056 11 T HN 0.167 nan 8.240 nan 0.000 0.480 12 F N -0.096 120.002 119.950 0.247 0.000 2.588 12 F HA 0.667 5.194 4.527 -0.001 0.000 0.310 12 F C 0.780 176.559 175.800 -0.035 0.000 1.082 12 F CA -0.772 57.259 58.000 0.052 0.000 0.929 12 F CB 2.327 41.399 39.000 0.120 0.000 1.254 12 F HN 1.030 nan 8.300 nan 0.000 0.455 13 G N 1.562 110.185 108.800 -0.297 0.000 2.420 13 G HA2 0.372 4.331 3.960 -0.001 0.000 0.284 13 G HA3 0.372 4.331 3.960 -0.001 0.000 0.284 13 G C 0.524 175.143 174.900 -0.469 0.000 1.177 13 G CA -0.423 44.111 45.100 -0.944 0.000 0.841 13 G HN 0.755 nan 8.290 nan 0.000 0.527 14 L N 1.641 122.863 121.223 -0.001 0.000 2.127 14 L HA -0.030 4.309 4.340 -0.001 0.000 0.211 14 L C 2.421 179.435 176.870 0.239 0.000 1.089 14 L CA 2.006 56.990 54.840 0.240 0.000 0.757 14 L CB -0.658 41.643 42.059 0.403 0.000 0.899 14 L HN 0.870 nan 8.230 nan 0.000 0.434 15 W N -0.792 120.681 121.300 0.288 0.000 2.425 15 W HA -0.065 4.594 4.660 -0.001 0.000 0.277 15 W C 2.285 178.908 176.519 0.174 0.000 1.231 15 W CA 1.582 59.080 57.345 0.255 0.000 1.248 15 W CB -1.805 27.851 29.460 0.326 0.000 1.117 15 W HN 0.256 nan 8.180 nan 0.000 0.568 16 T N 0.502 114.840 114.554 -0.360 0.000 2.612 16 T HA -0.259 4.090 4.350 -0.001 0.000 0.259 16 T C 1.921 176.470 174.700 -0.253 0.000 1.065 16 T CA 2.660 64.537 62.100 -0.371 0.000 1.167 16 T CB -1.299 67.271 68.868 -0.497 0.000 0.863 16 T HN 0.409 nan 8.240 nan 0.000 0.407 17 V N 0.506 120.324 119.914 -0.160 0.000 2.490 17 V HA 0.202 4.322 4.120 -0.001 0.000 0.250 17 V C 2.743 178.785 176.094 -0.087 0.000 1.061 17 V CA 1.746 63.935 62.300 -0.185 0.000 1.064 17 V CB -1.760 29.953 31.823 -0.183 0.000 0.670 17 V HN 0.635 nan 8.190 nan 0.000 0.461 18 G N -1.190 107.654 108.800 0.073 0.000 2.744 18 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.211 18 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.211 18 G C 0.378 175.378 174.900 0.166 0.000 1.143 18 G CA -0.101 45.093 45.100 0.157 0.000 0.788 18 G HN 0.698 nan 8.290 nan 0.000 0.534 19 W N 3.459 124.742 121.300 -0.028 0.000 2.607 19 W HA 0.242 4.901 4.660 -0.001 0.000 0.336 19 W C 1.495 177.978 176.519 -0.061 0.000 1.439 19 W CA 0.075 57.411 57.345 -0.015 0.000 1.346 19 W CB 0.547 29.979 29.460 -0.048 0.000 1.425 19 W HN 0.007 nan 8.180 nan 0.000 0.565 20 T N 2.327 116.591 114.554 -0.482 0.000 3.160 20 T HA 0.209 4.558 4.350 -0.001 0.000 0.257 20 T C 1.448 175.635 174.700 -0.855 0.000 1.147 20 T CA 0.616 62.393 62.100 -0.538 0.000 1.064 20 T CB -0.255 68.473 68.868 -0.233 0.000 0.949 20 T HN 1.375 nan 8.240 nan 0.000 0.526 21 G N 0.690 108.455 108.800 -1.726 0.000 2.179 21 G HA2 0.016 3.975 3.960 -0.001 0.000 0.220 21 G HA3 0.016 3.975 3.960 -0.001 0.000 0.220 21 G C 0.262 174.779 174.900 -0.638 0.000 0.990 21 G CA -0.233 43.995 45.100 -1.453 0.000 0.646 21 G HN 1.134 nan 8.290 nan 0.000 0.517 22 A N 0.732 123.339 122.820 -0.355 0.000 2.440 22 A HA 0.600 4.919 4.320 -0.001 0.000 0.251 22 A C 0.366 178.119 177.584 0.281 0.000 1.089 22 A CA 0.929 52.967 52.037 0.002 0.000 0.779 22 A CB 0.354 19.356 19.000 0.004 0.000 1.022 22 A HN 1.067 nan 8.150 nan 0.000 0.492 23 D N 1.424 121.957 120.400 0.222 0.000 2.614 23 D HA 0.537 5.176 4.640 -0.001 0.000 0.264 23 D C -2.536 173.829 176.300 0.107 0.000 1.092 23 D CA -1.599 52.551 54.000 0.250 0.000 1.071 23 D CB 0.103 41.088 40.800 0.308 0.000 1.443 23 D HN 0.104 nan 8.370 nan 0.000 0.528 24 P HA 0.034 nan 4.420 nan 0.000 0.219 24 P C 0.522 177.566 177.300 -0.427 0.000 1.146 24 P CA 1.056 64.027 63.100 -0.215 0.000 0.808 24 P CB -0.046 31.460 31.700 -0.324 0.000 0.779 25 F N -1.321 118.623 119.950 -0.009 0.000 2.664 25 F HA 0.458 4.985 4.527 -0.000 0.000 0.303 25 F C 1.373 177.167 175.800 -0.010 0.000 1.092 25 F CA 0.072 58.062 58.000 -0.017 0.000 1.305 25 F CB 0.420 39.399 39.000 -0.035 0.000 1.054 25 F HN -0.130 nan 8.300 nan 0.000 0.565 26 G N -0.301 108.564 108.800 0.107 0.000 2.523 26 G HA2 0.455 4.415 3.960 -0.001 0.000 0.291 26 G HA3 0.455 4.415 3.960 -0.001 0.000 0.291 26 G C -1.284 173.630 174.900 0.024 0.000 1.450 26 G CA -0.546 44.592 45.100 0.063 0.000 0.790 26 G HN 0.011 nan 8.290 nan 0.000 0.496 27 V N -0.923 118.990 119.914 -0.002 0.000 3.214 27 V HA 0.819 4.938 4.120 -0.001 0.000 0.306 27 V C 1.156 177.207 176.094 -0.071 0.000 1.078 27 V CA -0.111 62.172 62.300 -0.028 0.000 1.077 27 V CB 0.874 32.682 31.823 -0.025 0.000 1.121 27 V HN 2.156 nan 8.190 nan 0.000 0.468 28 A N 1.672 124.432 122.820 -0.101 0.000 2.531 28 A HA 0.412 4.732 4.320 -0.001 0.000 0.236 28 A C 1.250 178.737 177.584 -0.161 0.000 1.062 28 A CA 0.572 52.501 52.037 -0.180 0.000 0.760 28 A CB -0.094 18.815 19.000 -0.151 0.000 0.995 28 A HN 1.738 nan 8.150 nan 0.000 0.501 29 T N -0.260 114.158 114.554 -0.226 0.000 3.001 29 T HA 0.298 4.648 4.350 -0.001 0.000 0.251 29 T C 0.675 175.278 174.700 -0.162 0.000 1.040 29 T CA 0.041 62.041 62.100 -0.167 0.000 0.985 29 T CB 0.044 68.811 68.868 -0.169 0.000 1.011 29 T HN 0.653 nan 8.240 nan 0.000 0.509 30 R N 0.637 121.013 120.500 -0.206 0.000 2.803 30 R HA 0.735 5.075 4.340 -0.001 0.000 0.276 30 R C -0.275 176.001 176.300 -0.039 0.000 0.978 30 R CA -0.760 55.244 56.100 -0.159 0.000 0.939 30 R CB 1.396 31.460 30.300 -0.393 0.000 1.179 30 R HN 0.265 nan 8.270 nan 0.000 0.472 31 K N 1.146 121.618 120.400 0.120 0.000 2.126 31 K HA 0.176 4.496 4.320 -0.001 0.000 0.257 31 K C -0.097 176.607 176.600 0.173 0.000 1.007 31 K CA -0.360 56.005 56.287 0.129 0.000 0.928 31 K CB -0.005 32.573 32.500 0.129 0.000 1.013 31 K HN 0.709 nan 8.250 nan 0.000 0.473 32 N N -0.121 118.647 118.700 0.112 0.000 2.454 32 N HA 0.232 4.972 4.740 -0.001 0.000 0.254 32 N C -0.366 175.240 175.510 0.161 0.000 1.228 32 N CA -0.209 52.914 53.050 0.122 0.000 0.900 32 N CB 0.415 38.953 38.487 0.085 0.000 1.089 32 N HN 0.554 nan 8.380 nan 0.000 0.449 33 L N 2.313 123.657 121.223 0.201 0.000 2.265 33 L HA 0.225 4.565 4.340 -0.001 0.000 0.288 33 L C -0.221 176.742 176.870 0.155 0.000 1.058 33 L CA -0.409 54.554 54.840 0.206 0.000 0.809 33 L CB 0.657 42.904 42.059 0.314 0.000 1.179 33 L HN 0.506 nan 8.230 nan 0.000 0.429 34 D N 6.588 127.057 120.400 0.114 0.000 2.424 34 D HA 0.097 4.737 4.640 -0.001 0.000 0.244 34 D C -1.864 174.528 176.300 0.154 0.000 1.134 34 D CA -1.439 52.626 54.000 0.108 0.000 0.881 34 D CB 1.910 42.755 40.800 0.074 0.000 1.191 34 D HN 0.405 nan 8.370 nan 0.000 0.445 35 P HA -0.110 nan 4.420 nan 0.000 0.218 35 P C 1.634 179.096 177.300 0.270 0.000 1.149 35 P CA 0.392 63.633 63.100 0.235 0.000 0.817 35 P CB 0.297 32.116 31.700 0.198 0.000 0.785 36 V N 0.536 120.578 119.914 0.213 0.000 2.295 36 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 36 V C 2.626 178.849 176.094 0.216 0.000 1.049 36 V CA 2.146 64.561 62.300 0.191 0.000 1.024 36 V CB -1.216 30.706 31.823 0.165 0.000 0.648 36 V HN 0.185 nan 8.190 nan 0.000 0.447 37 E N 0.336 120.630 120.200 0.157 0.000 2.077 37 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 37 E C 2.208 178.859 176.600 0.084 0.000 0.989 37 E CA 1.476 57.935 56.400 0.098 0.000 0.800 37 E CB -0.326 29.404 29.700 0.050 0.000 0.746 37 E HN 0.539 nan 8.360 nan 0.000 0.452 38 A N 0.514 123.446 122.820 0.186 0.000 1.873 38 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 38 A C 2.471 180.119 177.584 0.107 0.000 1.193 38 A CA 1.944 54.137 52.037 0.260 0.000 0.629 38 A CB -1.079 18.116 19.000 0.325 0.000 0.826 38 A HN 0.240 nan 8.150 nan 0.000 0.447 39 V N -0.417 119.531 119.914 0.056 0.000 2.252 39 V HA -0.359 3.761 4.120 -0.001 0.000 0.249 39 V C 2.384 178.346 176.094 -0.222 0.000 1.056 39 V CA 2.705 64.938 62.300 -0.112 0.000 1.022 39 V CB -1.212 30.446 31.823 -0.275 0.000 0.641 39 V HN 0.759 nan 8.190 nan 0.000 0.445 40 H N -0.197 118.813 119.070 -0.099 0.000 2.293 40 H HA -0.093 4.463 4.556 -0.001 0.000 0.300 40 H C 2.413 177.621 175.328 -0.200 0.000 1.082 40 H CA 1.578 57.546 56.048 -0.134 0.000 1.308 40 H CB -0.079 29.605 29.762 -0.130 0.000 1.375 40 H HN 0.188 nan 8.280 nan 0.000 0.495 41 K N 0.629 120.902 120.400 -0.211 0.000 2.032 41 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 41 K C 2.283 178.690 176.600 -0.323 0.000 1.048 41 K CA 0.990 56.980 56.287 -0.495 0.000 0.927 41 K CB -0.594 31.153 32.500 -1.255 0.000 0.712 41 K HN 0.312 nan 8.250 nan 0.000 0.441 42 L N 0.339 121.456 121.223 -0.176 0.000 2.141 42 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 42 L C 2.498 179.341 176.870 -0.046 0.000 1.094 42 L CA 1.049 55.836 54.840 -0.088 0.000 0.763 42 L CB -0.475 41.575 42.059 -0.014 0.000 0.908 42 L HN 0.110 nan 8.230 nan 0.000 0.437 43 A N 0.207 122.987 122.820 -0.067 0.000 1.897 43 A HA -0.178 4.142 4.320 -0.001 0.000 0.215 43 A C 2.112 179.679 177.584 -0.028 0.000 1.181 43 A CA 1.332 53.343 52.037 -0.044 0.000 0.620 43 A CB -0.333 18.610 19.000 -0.095 0.000 0.821 43 A HN 0.471 nan 8.150 nan 0.000 0.443 44 E N 0.214 120.379 120.200 -0.057 0.000 2.153 44 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 44 E C 1.634 178.218 176.600 -0.027 0.000 0.988 44 E CA 1.033 57.405 56.400 -0.048 0.000 0.811 44 E CB -0.315 29.337 29.700 -0.081 0.000 0.746 44 E HN 0.631 nan 8.360 nan 0.000 0.466 45 L N -0.570 120.636 121.223 -0.029 0.000 2.395 45 L HA 0.112 4.452 4.340 -0.001 0.000 0.218 45 L C 1.534 178.451 176.870 0.078 0.000 1.130 45 L CA 0.643 55.490 54.840 0.012 0.000 0.826 45 L CB -0.020 42.031 42.059 -0.015 0.000 0.941 45 L HN 0.379 nan 8.230 nan 0.000 0.451 46 G N -0.558 108.305 108.800 0.105 0.000 2.175 46 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.182 46 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.182 46 G C 0.342 175.407 174.900 0.275 0.000 1.003 46 G CA -0.248 44.958 45.100 0.177 0.000 0.666 46 G HN 0.420 nan 8.290 nan 0.000 0.506 47 A N -0.454 122.524 122.820 0.264 0.000 2.483 47 A HA 0.554 4.873 4.320 -0.001 0.000 0.238 47 A C 0.725 178.504 177.584 0.326 0.000 1.070 47 A CA 1.144 53.420 52.037 0.399 0.000 0.770 47 A CB 0.352 19.578 19.000 0.377 0.000 1.008 47 A HN 1.339 nan 8.150 nan 0.000 0.497 48 Y N 1.690 122.140 120.300 0.249 0.000 2.343 48 Y HA 0.421 4.970 4.550 -0.001 0.000 0.294 48 Y C 1.030 177.007 175.900 0.128 0.000 1.122 48 Y CA 1.106 59.300 58.100 0.156 0.000 1.173 48 Y CB 0.009 38.558 38.460 0.148 0.000 1.077 48 Y HN 0.813 nan 8.280 nan 0.000 0.542 49 G N 0.068 108.972 108.800 0.174 0.000 2.687 49 G HA2 0.492 4.451 3.960 -0.001 0.000 0.291 49 G HA3 0.492 4.451 3.960 -0.001 0.000 0.291 49 G C -2.167 172.872 174.900 0.232 0.000 1.420 49 G CA -0.617 44.517 45.100 0.058 0.000 0.796 49 G HN 0.169 nan 8.290 nan 0.000 0.485 50 I N 0.087 120.789 120.570 0.220 0.000 2.865 50 I HA 0.766 4.936 4.170 -0.001 0.000 0.302 50 I C -0.192 176.139 176.117 0.356 0.000 1.140 50 I CA -0.663 60.832 61.300 0.326 0.000 1.021 50 I CB 2.608 40.805 38.000 0.329 0.000 1.233 50 I HN 0.856 nan 8.210 nan 0.000 0.427 51 T N 2.737 117.516 114.554 0.375 0.000 2.906 51 T HA 0.794 5.144 4.350 -0.001 0.000 0.295 51 T C -0.873 174.136 174.700 0.515 0.000 1.075 51 T CA -0.552 61.721 62.100 0.288 0.000 1.005 51 T CB 1.875 70.824 68.868 0.135 0.000 1.136 51 T HN 0.560 nan 8.240 nan 0.000 0.498 52 F N -1.621 118.557 119.950 0.381 0.000 2.741 52 F HA 0.760 5.287 4.527 -0.001 0.000 0.313 52 F C -1.205 174.673 175.800 0.131 0.000 1.153 52 F CA -1.499 56.763 58.000 0.436 0.000 0.931 52 F CB 0.612 39.738 39.000 0.210 0.000 1.335 52 F HN 0.716 nan 8.300 nan 0.000 0.460 53 H N 0.845 120.123 119.070 0.347 0.000 2.472 53 H HA 0.260 4.816 4.556 -0.000 0.000 0.335 53 H C 0.327 175.826 175.328 0.285 0.000 1.136 53 H CA 0.181 56.278 56.048 0.082 0.000 1.264 53 H CB 1.238 30.984 29.762 -0.027 0.000 1.486 53 H HN 0.687 nan 8.280 nan 0.000 0.517 54 D N 1.523 122.101 120.400 0.298 0.000 2.154 54 D HA -0.275 4.365 4.640 -0.001 0.000 0.190 54 D C 0.495 176.930 176.300 0.225 0.000 1.003 54 D CA 1.807 55.980 54.000 0.288 0.000 0.849 54 D CB -0.553 40.350 40.800 0.172 0.000 0.942 54 D HN 0.641 nan 8.370 nan 0.000 0.446 55 N N 0.198 119.007 118.700 0.181 0.000 2.521 55 N HA -0.026 4.714 4.740 -0.001 0.000 0.188 55 N C 0.643 176.245 175.510 0.154 0.000 1.146 55 N CA 0.413 53.554 53.050 0.151 0.000 0.893 55 N CB 0.188 38.774 38.487 0.166 0.000 0.975 55 N HN 0.199 nan 8.380 nan 0.000 0.451 56 D N 0.429 120.961 120.400 0.222 0.000 2.123 56 D HA -0.066 4.574 4.640 -0.001 0.000 0.200 56 D C 1.721 178.073 176.300 0.086 0.000 0.976 56 D CA 0.684 54.830 54.000 0.244 0.000 0.831 56 D CB 0.098 41.160 40.800 0.436 0.000 0.974 56 D HN 0.181 nan 8.370 nan 0.000 0.469 57 L N 0.131 121.329 121.223 -0.043 0.000 2.187 57 L HA 0.215 4.554 4.340 -0.001 0.000 0.197 57 L C 0.473 177.271 176.870 -0.119 0.000 1.090 57 L CA 0.852 55.543 54.840 -0.249 0.000 0.781 57 L CB 0.096 41.729 42.059 -0.710 0.000 0.956 57 L HN -0.171 nan 8.230 nan 0.000 0.463 58 I N 1.337 121.874 120.570 -0.055 0.000 2.307 58 I HA 0.275 4.445 4.170 -0.001 0.000 0.289 58 I C -2.145 174.001 176.117 0.048 0.000 1.021 58 I CA -2.053 59.242 61.300 -0.009 0.000 1.224 58 I CB 0.992 38.985 38.000 -0.012 0.000 1.376 58 I HN 0.055 nan 8.210 nan 0.000 0.470 59 P HA -0.042 nan 4.420 nan 0.000 0.267 59 P C 0.613 177.999 177.300 0.143 0.000 1.200 59 P CA -0.023 63.145 63.100 0.114 0.000 0.772 59 P CB 0.587 32.344 31.700 0.096 0.000 0.855 60 F N 2.879 122.871 119.950 0.070 0.000 2.065 60 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 60 F C 1.464 177.305 175.800 0.068 0.000 1.112 60 F CA 2.347 60.400 58.000 0.087 0.000 1.212 60 F CB -0.259 38.821 39.000 0.132 0.000 0.975 60 F HN 0.317 nan 8.300 nan 0.000 0.476 61 D N 0.281 120.844 120.400 0.271 0.000 2.370 61 D HA 0.178 4.817 4.640 -0.001 0.000 0.230 61 D C 0.393 176.728 176.300 0.059 0.000 1.143 61 D CA 0.279 54.367 54.000 0.146 0.000 0.834 61 D CB -1.047 39.861 40.800 0.181 0.000 0.944 61 D HN 0.257 nan 8.370 nan 0.000 0.504 62 A N 0.850 123.689 122.820 0.032 0.000 2.511 62 A HA 0.426 4.746 4.320 -0.001 0.000 0.242 62 A C 1.089 178.672 177.584 -0.003 0.000 1.069 62 A CA 0.003 52.050 52.037 0.016 0.000 0.763 62 A CB -0.077 18.926 19.000 0.006 0.000 1.001 62 A HN 0.413 nan 8.150 nan 0.000 0.498 63 T N -0.410 114.147 114.554 0.004 0.000 2.732 63 T HA 0.518 4.867 4.350 -0.001 0.000 0.287 63 T C 1.363 176.059 174.700 -0.007 0.000 0.993 63 T CA 0.491 62.589 62.100 -0.003 0.000 0.966 63 T CB 0.535 69.405 68.868 0.004 0.000 1.047 63 T HN 0.973 nan 8.240 nan 0.000 0.527 64 E N 0.203 120.398 120.200 -0.008 0.000 2.072 64 E HA 0.068 4.418 4.350 -0.001 0.000 0.191 64 E C 2.524 179.124 176.600 0.002 0.000 0.985 64 E CA 1.720 58.115 56.400 -0.007 0.000 0.801 64 E CB -1.350 28.346 29.700 -0.006 0.000 0.750 64 E HN 0.945 nan 8.360 nan 0.000 0.452 65 A N 1.117 123.940 122.820 0.005 0.000 1.865 65 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 65 A C 2.229 179.820 177.584 0.010 0.000 1.191 65 A CA 1.980 54.022 52.037 0.009 0.000 0.623 65 A CB -0.517 18.488 19.000 0.009 0.000 0.826 65 A HN 0.585 nan 8.150 nan 0.000 0.444 66 E N -0.877 119.329 120.200 0.009 0.000 2.085 66 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 66 E C 2.298 178.903 176.600 0.008 0.000 0.994 66 E CA 1.312 57.719 56.400 0.011 0.000 0.801 66 E CB -0.225 29.483 29.700 0.013 0.000 0.743 66 E HN 0.595 nan 8.360 nan 0.000 0.453 67 R N 1.210 121.712 120.500 0.003 0.000 2.091 67 R HA -0.231 4.109 4.340 -0.001 0.000 0.238 67 R C 2.295 178.600 176.300 0.008 0.000 1.136 67 R CA 1.998 58.097 56.100 -0.000 0.000 0.959 67 R CB -0.087 30.210 30.300 -0.005 0.000 0.856 67 R HN 0.258 nan 8.270 nan 0.000 0.437 68 E N 0.307 120.516 120.200 0.014 0.000 2.107 68 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 68 E C 2.002 178.618 176.600 0.027 0.000 0.982 68 E CA 0.902 57.316 56.400 0.023 0.000 0.809 68 E CB -0.171 29.543 29.700 0.023 0.000 0.756 68 E HN 0.061 nan 8.360 nan 0.000 0.459 69 K N 1.360 121.773 120.400 0.023 0.000 1.978 69 K HA -0.158 4.161 4.320 -0.001 0.000 0.214 69 K C 2.151 178.771 176.600 0.033 0.000 1.049 69 K CA 1.888 58.191 56.287 0.027 0.000 0.939 69 K CB -0.537 31.976 32.500 0.022 0.000 0.721 69 K HN 0.322 nan 8.250 nan 0.000 0.441 70 I N 1.541 122.125 120.570 0.023 0.000 2.145 70 I HA -0.354 3.816 4.170 -0.001 0.000 0.244 70 I C 2.406 178.543 176.117 0.035 0.000 1.075 70 I CA 1.370 62.680 61.300 0.016 0.000 1.332 70 I CB -0.260 37.728 38.000 -0.020 0.000 1.033 70 I HN 0.162 nan 8.210 nan 0.000 0.410 71 L N -0.023 121.221 121.223 0.035 0.000 2.156 71 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 71 L C 2.665 179.599 176.870 0.106 0.000 1.095 71 L CA 1.232 56.118 54.840 0.076 0.000 0.770 71 L CB -1.128 40.966 42.059 0.059 0.000 0.914 71 L HN 0.339 nan 8.230 nan 0.000 0.439 72 G N 0.022 108.866 108.800 0.073 0.000 2.414 72 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.215 72 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.215 72 G C 1.117 176.060 174.900 0.072 0.000 1.188 72 G CA 0.765 45.902 45.100 0.062 0.000 0.783 72 G HN 0.277 nan 8.290 nan 0.000 0.537 73 D N 0.187 120.636 120.400 0.083 0.000 2.104 73 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 73 D C 2.014 178.394 176.300 0.134 0.000 0.994 73 D CA 0.769 54.827 54.000 0.096 0.000 0.830 73 D CB -0.460 40.397 40.800 0.095 0.000 0.959 73 D HN 0.309 nan 8.370 nan 0.000 0.452 74 F N 1.433 121.372 119.950 -0.018 0.000 2.146 74 F HA -0.089 4.438 4.527 -0.001 0.000 0.298 74 F C 1.911 177.698 175.800 -0.023 0.000 1.096 74 F CA 1.219 59.198 58.000 -0.036 0.000 1.275 74 F CB -0.241 38.703 39.000 -0.093 0.000 1.008 74 F HN -0.113 nan 8.300 nan 0.000 0.480 75 N N -0.405 118.346 118.700 0.085 0.000 2.188 75 N HA -0.235 4.505 4.740 -0.001 0.000 0.184 75 N C 1.741 177.219 175.510 -0.054 0.000 1.018 75 N CA 1.017 54.068 53.050 0.001 0.000 0.858 75 N CB -0.220 38.302 38.487 0.060 0.000 0.989 75 N HN 0.271 nan 8.380 nan 0.000 0.426 76 Q N 1.336 121.124 119.800 -0.020 0.000 2.020 76 Q HA -0.063 4.277 4.340 -0.001 0.000 0.202 76 Q C 1.966 177.933 176.000 -0.055 0.000 0.982 76 Q CA 1.992 57.785 55.803 -0.016 0.000 0.838 76 Q CB -0.503 28.246 28.738 0.018 0.000 0.899 76 Q HN 0.352 nan 8.270 nan 0.000 0.423 77 A N 0.244 123.009 122.820 -0.091 0.000 1.917 77 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 77 A C 2.189 179.577 177.584 -0.327 0.000 1.182 77 A CA 1.679 53.601 52.037 -0.192 0.000 0.633 77 A CB -0.910 17.960 19.000 -0.216 0.000 0.819 77 A HN 0.477 nan 8.150 nan 0.000 0.448 78 L N -1.059 119.953 121.223 -0.351 0.000 2.017 78 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 78 L C 2.630 179.384 176.870 -0.193 0.000 1.073 78 L CA 2.004 56.655 54.840 -0.315 0.000 0.745 78 L CB -0.408 41.462 42.059 -0.315 0.000 0.894 78 L HN 0.448 nan 8.230 nan 0.000 0.432 79 K N 0.162 120.480 120.400 -0.138 0.000 2.002 79 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 79 K C 1.774 178.331 176.600 -0.072 0.000 1.048 79 K CA 1.899 58.137 56.287 -0.082 0.000 0.930 79 K CB -0.044 32.426 32.500 -0.050 0.000 0.714 79 K HN 0.182 nan 8.250 nan 0.000 0.438 80 D N -0.446 119.915 120.400 -0.066 0.000 2.123 80 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 80 D C 1.924 178.190 176.300 -0.056 0.000 0.992 80 D CA 2.059 56.044 54.000 -0.026 0.000 0.833 80 D CB -0.414 40.420 40.800 0.057 0.000 0.954 80 D HN 0.543 nan 8.370 nan 0.000 0.455 81 T N -3.846 110.621 114.554 -0.145 0.000 3.051 81 T HA 0.309 4.658 4.350 -0.001 0.000 0.255 81 T C 1.709 176.340 174.700 -0.116 0.000 1.085 81 T CA 0.975 62.985 62.100 -0.151 0.000 1.109 81 T CB 0.569 69.269 68.868 -0.281 0.000 0.921 81 T HN 0.233 nan 8.240 nan 0.000 0.488 82 G N 1.284 110.010 108.800 -0.122 0.000 2.176 82 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.253 82 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.253 82 G C -0.005 174.802 174.900 -0.154 0.000 0.979 82 G CA 0.077 45.111 45.100 -0.109 0.000 0.641 82 G HN 0.614 nan 8.290 nan 0.000 0.530 83 L N 0.563 121.678 121.223 -0.180 0.000 2.461 83 L HA 0.317 4.656 4.340 -0.001 0.000 0.272 83 L C 0.825 177.561 176.870 -0.223 0.000 1.197 83 L CA 0.011 54.728 54.840 -0.206 0.000 0.836 83 L CB 0.459 42.420 42.059 -0.162 0.000 1.105 83 L HN 0.038 nan 8.230 nan 0.000 0.477 84 K N 1.859 122.075 120.400 -0.307 0.000 2.132 84 K HA 0.508 4.827 4.320 -0.001 0.000 0.241 84 K C -0.735 175.813 176.600 -0.086 0.000 1.000 84 K CA -0.691 55.447 56.287 -0.249 0.000 0.911 84 K CB 2.009 34.234 32.500 -0.459 0.000 1.093 84 K HN 0.234 nan 8.250 nan 0.000 0.460 85 V N 3.423 123.343 119.914 0.009 0.000 2.320 85 V HA 0.140 4.260 4.120 -0.001 0.000 0.268 85 V C -1.934 174.196 176.094 0.060 0.000 1.021 85 V CA -1.166 61.203 62.300 0.114 0.000 0.813 85 V CB 1.186 33.155 31.823 0.245 0.000 1.054 85 V HN 0.574 nan 8.190 nan 0.000 0.444 86 P HA 0.081 nan 4.420 nan 0.000 0.227 86 P C 0.293 177.588 177.300 -0.008 0.000 1.161 86 P CA 0.752 63.886 63.100 0.058 0.000 0.788 86 P CB 0.558 32.342 31.700 0.140 0.000 0.822 87 M N -0.235 119.323 119.600 -0.070 0.000 2.484 87 M HA 0.407 4.887 4.480 -0.001 0.000 0.289 87 M C -2.035 174.091 176.300 -0.290 0.000 1.206 87 M CA -0.949 54.219 55.300 -0.220 0.000 0.892 87 M CB 2.743 35.100 32.600 -0.405 0.000 1.712 87 M HN -0.420 nan 8.290 nan 0.000 0.462 88 V N 1.981 121.670 119.914 -0.375 0.000 2.841 88 V HA 0.773 4.893 4.120 -0.001 0.000 0.310 88 V C -0.458 175.205 176.094 -0.719 0.000 1.090 88 V CA -0.423 61.541 62.300 -0.560 0.000 0.930 88 V CB 2.348 33.901 31.823 -0.450 0.000 1.014 88 V HN 0.986 nan 8.190 nan 0.000 0.425 89 T N 1.763 115.892 114.554 -0.709 0.000 2.865 89 T HA 0.653 5.003 4.350 -0.001 0.000 0.294 89 T C -0.885 173.570 174.700 -0.410 0.000 1.119 89 T CA -0.241 61.406 62.100 -0.753 0.000 1.007 89 T CB 2.059 70.535 68.868 -0.652 0.000 1.225 89 T HN 0.743 nan 8.240 nan 0.000 0.515 90 T N 3.220 117.633 114.554 -0.236 0.000 2.807 90 T HA 0.436 4.785 4.350 -0.001 0.000 0.279 90 T C -0.316 174.385 174.700 0.002 0.000 0.993 90 T CA -0.789 61.285 62.100 -0.043 0.000 0.970 90 T CB 0.991 69.857 68.868 -0.003 0.000 0.950 90 T HN 0.531 nan 8.240 nan 0.000 0.441 91 N N 3.290 121.922 118.700 -0.113 0.000 2.415 91 N HA 0.170 4.909 4.740 -0.001 0.000 0.246 91 N C -0.400 174.741 175.510 -0.614 0.000 1.078 91 N CA -0.308 52.365 53.050 -0.629 0.000 0.942 91 N CB 0.169 38.234 38.487 -0.703 0.000 1.140 91 N HN 0.609 nan 8.380 nan 0.000 0.501 92 L N 4.639 125.453 121.223 -0.681 0.000 3.154 92 L HA 0.263 4.603 4.340 -0.001 0.000 0.266 92 L C -0.024 176.488 176.870 -0.597 0.000 1.300 92 L CA -0.137 54.122 54.840 -0.968 0.000 1.028 92 L CB -0.271 41.301 42.059 -0.811 0.000 1.412 92 L HN 0.509 nan 8.230 nan 0.000 0.564 93 F N -5.072 114.747 119.950 -0.217 0.000 2.839 93 F HA 0.217 4.744 4.527 -0.000 0.000 0.355 93 F C 1.720 177.580 175.800 0.099 0.000 0.904 93 F CA -0.128 57.843 58.000 -0.048 0.000 1.098 93 F CB -0.257 38.678 39.000 -0.109 0.000 0.982 93 F HN -0.118 nan 8.300 nan 0.000 0.600 94 S N -0.772 114.916 115.700 -0.019 0.000 2.439 94 S HA -0.004 4.466 4.470 -0.001 0.000 0.224 94 S C 0.512 175.151 174.600 0.065 0.000 1.029 94 S CA 0.467 58.722 58.200 0.091 0.000 0.946 94 S CB -0.686 62.529 63.200 0.026 0.000 0.797 94 S HN 0.530 nan 8.310 nan 0.000 0.504 95 H N 4.187 123.248 119.070 -0.014 0.000 2.732 95 H HA 0.144 4.699 4.556 -0.000 0.000 0.351 95 H C -1.566 173.682 175.328 -0.134 0.000 1.090 95 H CA -1.301 54.622 56.048 -0.208 0.000 1.431 95 H CB 0.867 30.300 29.762 -0.547 0.000 1.447 95 H HN -0.093 nan 8.280 nan 0.000 0.582 96 P HA -0.202 nan 4.420 nan 0.000 0.223 96 P C 1.500 178.772 177.300 -0.045 0.000 1.144 96 P CA 0.702 63.694 63.100 -0.179 0.000 0.783 96 P CB 0.117 31.661 31.700 -0.260 0.000 0.771 97 V N -0.959 118.981 119.914 0.042 0.000 2.490 97 V HA -0.180 3.940 4.120 -0.001 0.000 0.250 97 V C 1.473 177.477 176.094 -0.149 0.000 1.061 97 V CA 1.621 63.829 62.300 -0.153 0.000 1.064 97 V CB -1.143 30.426 31.823 -0.423 0.000 0.670 97 V HN -0.103 nan 8.190 nan 0.000 0.461 98 F N 1.224 121.254 119.950 0.133 0.000 2.663 98 F HA 0.228 4.755 4.527 -0.001 0.000 0.299 98 F C 1.931 177.757 175.800 0.043 0.000 1.143 98 F CA -0.095 57.959 58.000 0.089 0.000 1.387 98 F CB -0.823 38.227 39.000 0.084 0.000 1.019 98 F HN 0.314 nan 8.300 nan 0.000 0.523 99 K N -0.573 119.916 120.400 0.148 0.000 2.211 99 K HA -0.209 4.111 4.320 -0.001 0.000 0.204 99 K C 0.917 177.555 176.600 0.063 0.000 1.047 99 K CA 2.006 58.341 56.287 0.079 0.000 0.935 99 K CB -0.145 32.377 32.500 0.037 0.000 0.728 99 K HN 0.133 nan 8.250 nan 0.000 0.452 100 D N 0.320 120.773 120.400 0.088 0.000 2.395 100 D HA 0.191 4.831 4.640 -0.001 0.000 0.213 100 D C 0.050 176.399 176.300 0.082 0.000 1.110 100 D CA 0.676 54.717 54.000 0.068 0.000 0.835 100 D CB 0.889 41.737 40.800 0.080 0.000 0.965 100 D HN 0.470 nan 8.370 nan 0.000 0.505 101 G N -1.828 107.041 108.800 0.116 0.000 2.423 101 G HA2 0.220 4.180 3.960 -0.001 0.000 0.684 101 G HA3 0.220 4.180 3.960 -0.001 0.000 0.684 101 G C 0.544 175.580 174.900 0.226 0.000 1.309 101 G CA -0.350 44.805 45.100 0.091 0.000 0.950 101 G HN 0.262 nan 8.290 nan 0.000 0.587 102 G N -1.057 107.791 108.800 0.081 0.000 2.600 102 G HA2 0.410 4.370 3.960 -0.001 0.000 0.225 102 G HA3 0.410 4.370 3.960 -0.001 0.000 0.225 102 G C 1.417 176.500 174.900 0.306 0.000 1.623 102 G CA 1.130 46.301 45.100 0.118 0.000 0.903 102 G HN 0.509 nan 8.290 nan 0.000 0.574 103 F N 2.089 122.064 119.950 0.041 0.000 2.216 103 F HA 0.013 4.540 4.527 -0.000 0.000 0.300 103 F C 2.774 178.624 175.800 0.083 0.000 1.085 103 F CA 1.489 59.526 58.000 0.062 0.000 1.326 103 F CB -0.758 38.266 39.000 0.039 0.000 1.027 103 F HN 0.289 nan 8.300 nan 0.000 0.497 104 T N -3.843 110.877 114.554 0.278 0.000 3.215 104 T HA 0.220 4.569 4.350 -0.001 0.000 0.271 104 T C 0.576 175.396 174.700 0.200 0.000 1.012 104 T CA -0.165 62.071 62.100 0.226 0.000 0.899 104 T CB -0.319 68.717 68.868 0.280 0.000 1.089 104 T HN -0.017 nan 8.240 nan 0.000 0.552 105 S N 1.104 116.921 115.700 0.194 0.000 2.568 105 S HA 0.146 4.616 4.470 -0.001 0.000 0.282 105 S C 1.315 175.999 174.600 0.140 0.000 1.338 105 S CA -0.427 57.875 58.200 0.170 0.000 1.045 105 S CB 0.251 63.571 63.200 0.201 0.000 0.873 105 S HN 0.454 nan 8.310 nan 0.000 0.516 106 N N 2.080 120.850 118.700 0.117 0.000 2.270 106 N HA -0.025 4.714 4.740 -0.001 0.000 0.181 106 N C 0.150 175.709 175.510 0.082 0.000 1.016 106 N CA 0.626 53.732 53.050 0.094 0.000 0.870 106 N CB -0.228 38.309 38.487 0.084 0.000 0.979 106 N HN 0.684 nan 8.380 nan 0.000 0.431 107 D N 0.675 121.127 120.400 0.086 0.000 2.343 107 D HA 0.011 4.651 4.640 -0.001 0.000 0.255 107 D C 0.982 177.337 176.300 0.091 0.000 1.187 107 D CA -0.070 53.976 54.000 0.076 0.000 0.875 107 D CB 0.941 41.781 40.800 0.067 0.000 1.136 107 D HN 0.050 nan 8.370 nan 0.000 0.469 108 R N 2.400 122.944 120.500 0.074 0.000 2.115 108 R HA -0.141 4.199 4.340 -0.001 0.000 0.230 108 R C 2.062 178.414 176.300 0.087 0.000 1.111 108 R CA 1.522 57.666 56.100 0.074 0.000 0.976 108 R CB 0.101 30.432 30.300 0.052 0.000 0.870 108 R HN 0.542 nan 8.270 nan 0.000 0.445 109 S N 0.280 116.027 115.700 0.078 0.000 2.368 109 S HA -0.118 4.351 4.470 -0.001 0.000 0.224 109 S C 2.027 176.708 174.600 0.135 0.000 1.029 109 S CA 1.051 59.300 58.200 0.081 0.000 0.988 109 S CB -0.441 62.785 63.200 0.043 0.000 0.838 109 S HN 0.325 nan 8.310 nan 0.000 0.462 110 I N 2.180 122.835 120.570 0.143 0.000 2.179 110 I HA -0.191 3.979 4.170 -0.001 0.000 0.242 110 I C 3.036 179.339 176.117 0.311 0.000 1.088 110 I CA 1.453 62.892 61.300 0.232 0.000 1.357 110 I CB -0.414 37.696 38.000 0.184 0.000 1.051 110 I HN 0.256 nan 8.210 nan 0.000 0.409 111 R N 0.635 121.277 120.500 0.237 0.000 2.117 111 R HA -0.189 4.150 4.340 -0.001 0.000 0.243 111 R C 2.423 178.846 176.300 0.205 0.000 1.143 111 R CA 1.380 57.616 56.100 0.228 0.000 0.968 111 R CB -0.466 29.924 30.300 0.150 0.000 0.863 111 R HN 0.441 nan 8.270 nan 0.000 0.444 112 R N -0.195 120.413 120.500 0.180 0.000 2.066 112 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 112 R C 2.191 178.626 176.300 0.225 0.000 1.131 112 R CA 1.484 57.675 56.100 0.152 0.000 0.955 112 R CB -0.494 29.878 30.300 0.120 0.000 0.851 112 R HN 0.161 nan 8.270 nan 0.000 0.432 113 F N 1.752 121.780 119.950 0.131 0.000 2.134 113 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 113 F C 2.251 178.208 175.800 0.262 0.000 1.097 113 F CA 1.264 59.358 58.000 0.157 0.000 1.264 113 F CB -0.475 38.593 39.000 0.113 0.000 1.001 113 F HN -0.002 nan 8.300 nan 0.000 0.479 114 A N 0.398 123.384 122.820 0.277 0.000 1.883 114 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 114 A C 2.144 179.825 177.584 0.161 0.000 1.186 114 A CA 1.869 54.035 52.037 0.214 0.000 0.624 114 A CB -1.356 17.862 19.000 0.364 0.000 0.822 114 A HN 0.500 nan 8.150 nan 0.000 0.444 115 L N -0.439 120.925 121.223 0.235 0.000 2.093 115 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 115 L C 2.642 179.535 176.870 0.038 0.000 1.085 115 L CA 2.003 56.950 54.840 0.179 0.000 0.755 115 L CB -0.732 41.328 42.059 0.003 0.000 0.904 115 L HN 0.352 nan 8.230 nan 0.000 0.435 116 A N -0.527 122.293 122.820 0.001 0.000 1.858 116 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 116 A C 2.452 180.039 177.584 0.006 0.000 1.190 116 A CA 1.980 54.010 52.037 -0.011 0.000 0.617 116 A CB -0.691 18.359 19.000 0.082 0.000 0.827 116 A HN 0.454 nan 8.150 nan 0.000 0.443 117 K N -0.442 119.888 120.400 -0.117 0.000 2.113 117 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 117 K C 1.854 178.454 176.600 -0.000 0.000 1.047 117 K CA 1.710 57.913 56.287 -0.140 0.000 0.928 117 K CB -0.265 31.999 32.500 -0.393 0.000 0.716 117 K HN 0.290 nan 8.250 nan 0.000 0.446 118 V N 1.375 121.312 119.914 0.038 0.000 2.323 118 V HA -0.233 3.887 4.120 -0.001 0.000 0.244 118 V C 2.258 178.344 176.094 -0.013 0.000 1.041 118 V CA 1.459 63.829 62.300 0.116 0.000 1.025 118 V CB -0.315 31.651 31.823 0.238 0.000 0.656 118 V HN 0.289 nan 8.190 nan 0.000 0.451 119 L N -0.673 120.468 121.223 -0.138 0.000 2.012 119 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 119 L C 2.513 179.203 176.870 -0.299 0.000 1.073 119 L CA 2.139 56.748 54.840 -0.385 0.000 0.748 119 L CB -0.928 40.744 42.059 -0.645 0.000 0.891 119 L HN 0.402 nan 8.230 nan 0.000 0.431 120 H N -0.954 118.054 119.070 -0.104 0.000 2.352 120 H HA -0.187 4.369 4.556 -0.001 0.000 0.299 120 H C 2.162 177.503 175.328 0.022 0.000 1.097 120 H CA 1.809 57.842 56.048 -0.026 0.000 1.311 120 H CB -0.063 29.682 29.762 -0.029 0.000 1.377 120 H HN 0.252 nan 8.280 nan 0.000 0.504 121 N N 0.304 119.093 118.700 0.148 0.000 2.364 121 N HA -0.098 4.642 4.740 -0.001 0.000 0.183 121 N C 1.489 177.067 175.510 0.113 0.000 1.022 121 N CA 0.701 53.864 53.050 0.187 0.000 0.883 121 N CB -0.080 38.591 38.487 0.307 0.000 0.965 121 N HN 0.364 nan 8.380 nan 0.000 0.438 122 I N -0.008 120.491 120.570 -0.119 0.000 2.286 122 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 122 I C 1.409 177.426 176.117 -0.167 0.000 1.104 122 I CA 0.843 61.966 61.300 -0.295 0.000 1.397 122 I CB -0.242 37.623 38.000 -0.225 0.000 1.072 122 I HN 0.102 nan 8.210 nan 0.000 0.417 123 D N 0.988 121.405 120.400 0.029 0.000 2.092 123 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 123 D C 2.044 178.317 176.300 -0.045 0.000 0.994 123 D CA 1.217 55.233 54.000 0.026 0.000 0.828 123 D CB -0.479 40.441 40.800 0.201 0.000 0.963 123 D HN 0.148 nan 8.370 nan 0.000 0.450 124 L N 1.225 122.480 121.223 0.053 0.000 1.990 124 L HA -0.168 4.172 4.340 -0.001 0.000 0.213 124 L C 2.187 179.095 176.870 0.063 0.000 1.072 124 L CA 2.196 57.093 54.840 0.093 0.000 0.755 124 L CB -0.992 41.168 42.059 0.168 0.000 0.889 124 L HN 0.005 nan 8.230 nan 0.000 0.432 125 A N -0.586 122.261 122.820 0.045 0.000 1.908 125 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 125 A C 2.450 179.987 177.584 -0.078 0.000 1.181 125 A CA 2.196 54.251 52.037 0.030 0.000 0.627 125 A CB -1.252 17.858 19.000 0.182 0.000 0.818 125 A HN 0.642 nan 8.150 nan 0.000 0.445 126 A N -0.674 121.983 122.820 -0.273 0.000 1.873 126 A HA -0.172 4.148 4.320 -0.001 0.000 0.215 126 A C 2.001 179.470 177.584 -0.193 0.000 1.186 126 A CA 1.731 53.513 52.037 -0.424 0.000 0.616 126 A CB -0.611 17.642 19.000 -1.245 0.000 0.823 126 A HN 0.626 nan 8.150 nan 0.000 0.442 127 E N -0.853 119.275 120.200 -0.120 0.000 2.097 127 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 127 E C 1.827 178.447 176.600 0.033 0.000 1.000 127 E CA 1.532 57.926 56.400 -0.009 0.000 0.804 127 E CB -0.148 29.575 29.700 0.037 0.000 0.740 127 E HN 0.491 nan 8.360 nan 0.000 0.454 128 M N -1.106 118.534 119.600 0.068 0.000 2.557 128 M HA 0.018 4.498 4.480 -0.001 0.000 0.259 128 M C 1.441 177.782 176.300 0.068 0.000 1.086 128 M CA 1.244 56.614 55.300 0.117 0.000 1.096 128 M CB -0.058 32.670 32.600 0.214 0.000 1.424 128 M HN 0.345 nan 8.290 nan 0.000 0.488 129 G N 0.899 109.711 108.800 0.021 0.000 2.147 129 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.244 129 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.244 129 G C 0.305 175.208 174.900 0.005 0.000 1.005 129 G CA 0.241 45.345 45.100 0.006 0.000 0.713 129 G HN 0.783 nan 8.290 nan 0.000 0.515 130 A N -0.933 121.889 122.820 0.004 0.000 2.445 130 A HA 0.717 5.036 4.320 -0.001 0.000 0.242 130 A C 1.155 178.738 177.584 -0.000 0.000 1.075 130 A CA 1.619 53.656 52.037 0.001 0.000 0.777 130 A CB 0.372 19.364 19.000 -0.013 0.000 1.013 130 A HN 1.626 nan 8.150 nan 0.000 0.493 131 E N 0.810 121.012 120.200 0.003 0.000 2.340 131 E HA 0.257 4.607 4.350 -0.001 0.000 0.198 131 E C 0.602 177.212 176.600 0.017 0.000 0.961 131 E CA 1.210 57.610 56.400 0.000 0.000 0.905 131 E CB -0.001 29.692 29.700 -0.012 0.000 0.884 131 E HN 0.681 nan 8.360 nan 0.000 0.491 132 T N -0.044 114.517 114.554 0.013 0.000 2.829 132 T HA 0.604 4.954 4.350 -0.001 0.000 0.280 132 T C -1.522 173.191 174.700 0.023 0.000 0.999 132 T CA -0.470 61.643 62.100 0.022 0.000 0.983 132 T CB 0.985 69.825 68.868 -0.047 0.000 0.968 132 T HN 0.246 nan 8.240 nan 0.000 0.446 133 F N 3.550 123.473 119.950 -0.044 0.000 2.375 133 F HA 0.600 5.126 4.527 -0.000 0.000 0.361 133 F C -0.591 175.190 175.800 -0.033 0.000 1.117 133 F CA -0.793 57.178 58.000 -0.049 0.000 1.037 133 F CB 0.814 39.816 39.000 0.003 0.000 1.192 133 F HN 0.257 nan 8.300 nan 0.000 0.452 134 V N 7.244 126.843 119.914 -0.524 0.000 2.481 134 V HA 0.376 4.495 4.120 -0.001 0.000 0.286 134 V C -0.024 175.897 176.094 -0.289 0.000 1.042 134 V CA -0.522 61.598 62.300 -0.301 0.000 0.928 134 V CB 1.702 33.334 31.823 -0.318 0.000 0.986 134 V HN 0.698 nan 8.190 nan 0.000 0.462 135 M N 5.108 124.679 119.600 -0.047 0.000 2.078 135 M HA 0.325 4.804 4.480 -0.001 0.000 0.320 135 M C -1.480 174.864 176.300 0.074 0.000 0.969 135 M CA -0.215 55.078 55.300 -0.011 0.000 0.929 135 M CB 1.697 34.332 32.600 0.057 0.000 1.504 135 M HN 0.774 nan 8.290 nan 0.000 0.419 136 W N 3.799 125.027 121.300 -0.121 0.000 2.336 136 W HA 0.619 5.278 4.660 -0.001 0.000 0.315 136 W C -0.072 176.369 176.519 -0.131 0.000 1.016 136 W CA -0.975 56.310 57.345 -0.101 0.000 1.318 136 W CB 1.312 30.711 29.460 -0.101 0.000 1.247 136 W HN 0.700 nan 8.180 nan 0.000 0.414 137 G N 3.756 112.209 108.800 -0.577 0.000 3.506 137 G HA2 0.308 4.267 3.960 -0.001 0.000 0.268 137 G HA3 0.308 4.267 3.960 -0.001 0.000 0.268 137 G C 0.912 175.192 174.900 -1.034 0.000 0.959 137 G CA 0.041 44.745 45.100 -0.660 0.000 1.823 137 G HN 0.834 nan 8.290 nan 0.000 0.615 138 G N 1.232 108.971 108.800 -1.768 0.000 2.432 138 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.219 138 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.219 138 G C 1.674 176.084 174.900 -0.817 0.000 1.135 138 G CA 0.134 44.083 45.100 -1.919 0.000 0.767 138 G HN 0.439 nan 8.290 nan 0.000 0.550 139 R N 0.449 120.626 120.500 -0.539 0.000 2.362 139 R HA 0.114 4.454 4.340 -0.001 0.000 0.227 139 R C -0.257 175.881 176.300 -0.269 0.000 0.905 139 R CA -0.005 55.924 56.100 -0.286 0.000 1.067 139 R CB 0.383 30.619 30.300 -0.106 0.000 1.078 139 R HN 0.265 nan 8.270 nan 0.000 0.516 140 E N 1.492 121.492 120.200 -0.334 0.000 1.944 140 E HA 0.367 4.717 4.350 -0.001 0.000 0.272 140 E C 0.676 176.876 176.600 -0.666 0.000 1.195 140 E CA -0.036 56.206 56.400 -0.264 0.000 0.926 140 E CB 0.690 30.327 29.700 -0.105 0.000 1.051 140 E HN 0.367 nan 8.360 nan 0.000 0.404 141 G N 1.066 109.357 108.800 -0.847 0.000 2.513 141 G HA2 0.386 4.346 3.960 -0.001 0.000 0.182 141 G HA3 0.386 4.346 3.960 -0.001 0.000 0.182 141 G C -0.985 173.552 174.900 -0.604 0.000 1.190 141 G CA 0.017 44.326 45.100 -1.318 0.000 0.987 141 G HN 0.736 nan 8.290 nan 0.000 0.479 142 S N -1.682 113.761 115.700 -0.429 0.000 2.627 142 S HA 0.607 5.077 4.470 -0.001 0.000 0.268 142 S C -0.330 174.099 174.600 -0.285 0.000 1.130 142 S CA 0.069 58.126 58.200 -0.239 0.000 0.819 142 S CB 1.921 65.062 63.200 -0.097 0.000 1.100 142 S HN 0.523 nan 8.310 nan 0.000 0.465 143 E N -0.484 119.472 120.200 -0.407 0.000 2.364 143 E HA 0.328 4.677 4.350 -0.001 0.000 0.196 143 E C -0.914 175.231 176.600 -0.758 0.000 0.990 143 E CA 0.834 56.828 56.400 -0.676 0.000 0.886 143 E CB 0.041 29.100 29.700 -1.069 0.000 0.866 143 E HN 0.602 nan 8.360 nan 0.000 0.493 144 Y N 0.103 120.394 120.300 -0.015 0.000 2.409 144 Y HA 0.298 4.848 4.550 -0.001 0.000 0.343 144 Y C 0.694 176.604 175.900 0.017 0.000 0.973 144 Y CA -1.448 56.653 58.100 0.002 0.000 1.064 144 Y CB 1.385 39.848 38.460 0.005 0.000 1.207 144 Y HN -0.224 nan 8.280 nan 0.000 0.452 145 D N 1.913 122.411 120.400 0.163 0.000 2.219 145 D HA -0.068 4.572 4.640 -0.001 0.000 0.205 145 D C 1.929 178.299 176.300 0.116 0.000 0.970 145 D CA 1.404 55.472 54.000 0.114 0.000 0.851 145 D CB -0.127 40.724 40.800 0.085 0.000 0.943 145 D HN 0.920 nan 8.370 nan 0.000 0.488 146 G N -0.115 108.757 108.800 0.121 0.000 2.985 146 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.209 146 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.209 146 G C 1.542 176.504 174.900 0.104 0.000 1.165 146 G CA -0.018 45.138 45.100 0.092 0.000 0.776 146 G HN 0.113 nan 8.290 nan 0.000 0.541 147 S N 0.087 115.873 115.700 0.144 0.000 2.419 147 S HA 0.050 4.520 4.470 -0.001 0.000 0.233 147 S C 1.011 175.686 174.600 0.124 0.000 1.016 147 S CA 0.869 59.153 58.200 0.140 0.000 0.974 147 S CB 0.094 63.399 63.200 0.175 0.000 0.786 147 S HN 0.207 nan 8.310 nan 0.000 0.492 148 K N 1.485 121.968 120.400 0.138 0.000 2.385 148 K HA 0.294 4.614 4.320 -0.001 0.000 0.248 148 K C -1.373 175.282 176.600 0.092 0.000 0.955 148 K CA -0.656 55.717 56.287 0.142 0.000 0.816 148 K CB 1.501 34.161 32.500 0.267 0.000 1.250 148 K HN -0.051 nan 8.250 nan 0.000 0.434 149 D N 3.059 123.493 120.400 0.056 0.000 2.380 149 D HA 0.136 4.776 4.640 -0.001 0.000 0.230 149 D C 0.888 177.170 176.300 -0.029 0.000 1.154 149 D CA -0.278 53.734 54.000 0.020 0.000 0.859 149 D CB 0.703 41.511 40.800 0.013 0.000 1.045 149 D HN 0.397 nan 8.370 nan 0.000 0.495 150 L N 3.287 124.485 121.223 -0.042 0.000 2.191 150 L HA -0.092 4.247 4.340 -0.001 0.000 0.212 150 L C 2.378 179.153 176.870 -0.158 0.000 1.103 150 L CA 1.270 56.028 54.840 -0.137 0.000 0.769 150 L CB -0.294 41.733 42.059 -0.053 0.000 0.908 150 L HN 0.470 nan 8.230 nan 0.000 0.438 151 A N -0.162 122.610 122.820 -0.080 0.000 1.930 151 A HA 0.063 4.383 4.320 -0.001 0.000 0.215 151 A C 2.537 180.086 177.584 -0.058 0.000 1.176 151 A CA 1.174 53.178 52.037 -0.056 0.000 0.632 151 A CB -0.510 18.475 19.000 -0.025 0.000 0.819 151 A HN 0.327 nan 8.150 nan 0.000 0.445 152 A N 0.115 122.903 122.820 -0.052 0.000 1.898 152 A HA 0.207 4.527 4.320 -0.001 0.000 0.216 152 A C 2.475 180.024 177.584 -0.059 0.000 1.181 152 A CA 1.877 53.894 52.037 -0.034 0.000 0.620 152 A CB -0.980 18.014 19.000 -0.012 0.000 0.819 152 A HN 0.985 nan 8.150 nan 0.000 0.442 153 A N -0.088 122.648 122.820 -0.139 0.000 1.908 153 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 153 A C 2.135 179.600 177.584 -0.198 0.000 1.181 153 A CA 1.628 53.530 52.037 -0.225 0.000 0.627 153 A CB -0.640 17.967 19.000 -0.654 0.000 0.818 153 A HN 0.483 nan 8.150 nan 0.000 0.445 154 L N -0.777 120.334 121.223 -0.187 0.000 2.217 154 L HA -0.135 4.204 4.340 -0.001 0.000 0.211 154 L C 1.971 178.908 176.870 0.112 0.000 1.107 154 L CA 1.019 55.855 54.840 -0.006 0.000 0.783 154 L CB -0.520 41.548 42.059 0.016 0.000 0.919 154 L HN 0.289 nan 8.230 nan 0.000 0.442 155 D N -0.159 120.263 120.400 0.037 0.000 2.084 155 D HA -0.114 4.526 4.640 -0.001 0.000 0.196 155 D C 2.381 178.704 176.300 0.038 0.000 0.985 155 D CA 0.840 54.858 54.000 0.031 0.000 0.826 155 D CB -0.034 40.768 40.800 0.003 0.000 0.978 155 D HN 0.068 nan 8.370 nan 0.000 0.456 156 R N 0.298 120.816 120.500 0.029 0.000 2.083 156 R HA -0.115 4.225 4.340 -0.001 0.000 0.237 156 R C 2.256 178.585 176.300 0.047 0.000 1.137 156 R CA 0.736 56.853 56.100 0.027 0.000 0.951 156 R CB -1.053 29.273 30.300 0.043 0.000 0.851 156 R HN 0.266 nan 8.270 nan 0.000 0.434 157 M N 0.759 120.437 119.600 0.131 0.000 2.065 157 M HA -0.200 4.280 4.480 -0.001 0.000 0.259 157 M C 2.354 178.859 176.300 0.343 0.000 1.069 157 M CA 1.877 57.329 55.300 0.252 0.000 1.110 157 M CB -0.269 32.421 32.600 0.150 0.000 1.328 157 M HN 0.031 nan 8.290 nan 0.000 0.405 158 R N -0.231 120.488 120.500 0.364 0.000 2.083 158 R HA -0.222 4.118 4.340 -0.001 0.000 0.237 158 R C 2.236 178.563 176.300 0.045 0.000 1.137 158 R CA 2.222 58.434 56.100 0.187 0.000 0.951 158 R CB -0.572 29.726 30.300 -0.003 0.000 0.851 158 R HN 0.645 nan 8.270 nan 0.000 0.434 159 E N -0.827 119.364 120.200 -0.015 0.000 2.049 159 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 159 E C 1.820 178.314 176.600 -0.176 0.000 1.007 159 E CA 1.593 57.946 56.400 -0.079 0.000 0.809 159 E CB -0.402 29.250 29.700 -0.079 0.000 0.749 159 E HN 0.569 nan 8.360 nan 0.000 0.450 160 G N 0.555 109.119 108.800 -0.394 0.000 2.545 160 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 160 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 160 G C 1.672 176.327 174.900 -0.408 0.000 1.218 160 G CA 1.410 45.933 45.100 -0.962 0.000 0.787 160 G HN 0.267 nan 8.290 nan 0.000 0.571 161 V N 1.160 121.077 119.914 0.005 0.000 2.332 161 V HA -0.159 3.961 4.120 -0.001 0.000 0.248 161 V C 2.541 178.731 176.094 0.160 0.000 1.055 161 V CA 2.190 64.642 62.300 0.254 0.000 1.038 161 V CB -0.427 31.644 31.823 0.413 0.000 0.651 161 V HN 0.261 nan 8.190 nan 0.000 0.450 162 D N -0.197 120.264 120.400 0.102 0.000 2.123 162 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 162 D C 2.335 178.723 176.300 0.147 0.000 0.976 162 D CA 1.693 55.792 54.000 0.165 0.000 0.831 162 D CB -0.219 40.632 40.800 0.085 0.000 0.974 162 D HN 0.402 nan 8.370 nan 0.000 0.469 163 T N 0.705 115.281 114.554 0.036 0.000 2.708 163 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 163 T C 1.998 176.715 174.700 0.029 0.000 1.037 163 T CA 1.609 63.714 62.100 0.007 0.000 1.146 163 T CB -0.285 68.542 68.868 -0.068 0.000 0.865 163 T HN 0.173 nan 8.240 nan 0.000 0.435 164 A N 1.348 124.194 122.820 0.044 0.000 1.902 164 A HA 0.150 4.470 4.320 -0.001 0.000 0.217 164 A C 2.604 180.243 177.584 0.091 0.000 1.181 164 A CA 1.854 53.940 52.037 0.082 0.000 0.623 164 A CB -1.015 18.072 19.000 0.144 0.000 0.818 164 A HN 0.517 nan 8.150 nan 0.000 0.443 165 A N -0.652 122.213 122.820 0.076 0.000 1.968 165 A HA 0.228 4.547 4.320 -0.001 0.000 0.217 165 A C 2.349 179.813 177.584 -0.200 0.000 1.169 165 A CA 1.660 53.705 52.037 0.013 0.000 0.638 165 A CB -1.194 17.869 19.000 0.105 0.000 0.812 165 A HN 0.658 nan 8.150 nan 0.000 0.446 166 G N -1.386 107.249 108.800 -0.274 0.000 2.421 166 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.216 166 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.216 166 G C 1.541 176.337 174.900 -0.175 0.000 1.171 166 G CA 1.238 46.092 45.100 -0.410 0.000 0.775 166 G HN 0.536 nan 8.290 nan 0.000 0.543 167 Y N 1.343 121.541 120.300 -0.169 0.000 2.128 167 Y HA -0.151 4.399 4.550 -0.001 0.000 0.284 167 Y C 2.639 178.438 175.900 -0.168 0.000 1.154 167 Y CA 1.569 59.581 58.100 -0.148 0.000 1.149 167 Y CB -0.282 38.111 38.460 -0.111 0.000 0.976 167 Y HN 0.188 nan 8.280 nan 0.000 0.505 168 I N 0.133 120.615 120.570 -0.147 0.000 2.118 168 I HA -0.398 3.772 4.170 -0.001 0.000 0.241 168 I C 2.443 178.410 176.117 -0.249 0.000 1.070 168 I CA 1.922 63.133 61.300 -0.149 0.000 1.327 168 I CB -0.441 37.565 38.000 0.011 0.000 1.034 168 I HN 0.200 nan 8.210 nan 0.000 0.405 169 K N 0.486 120.756 120.400 -0.217 0.000 2.009 169 K HA -0.209 4.110 4.320 -0.001 0.000 0.210 169 K C 1.819 178.272 176.600 -0.246 0.000 1.049 169 K CA 1.827 57.992 56.287 -0.203 0.000 0.929 169 K CB -0.211 32.160 32.500 -0.216 0.000 0.714 169 K HN 0.281 nan 8.250 nan 0.000 0.440 170 D N 0.634 120.861 120.400 -0.288 0.000 2.123 170 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 170 D C 1.588 177.652 176.300 -0.393 0.000 0.992 170 D CA 1.191 55.017 54.000 -0.290 0.000 0.833 170 D CB 0.034 40.672 40.800 -0.270 0.000 0.954 170 D HN 0.046 nan 8.370 nan 0.000 0.455 171 K N -0.210 119.804 120.400 -0.643 0.000 2.487 171 K HA 0.086 4.406 4.320 -0.001 0.000 0.192 171 K C 1.109 177.292 176.600 -0.696 0.000 1.027 171 K CA 0.484 56.257 56.287 -0.858 0.000 1.054 171 K CB 0.414 31.951 32.500 -1.606 0.000 0.824 171 K HN 0.202 nan 8.250 nan 0.000 0.510 172 G N 1.831 110.371 108.800 -0.433 0.000 2.225 172 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.267 172 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.267 172 G C -0.274 174.570 174.900 -0.093 0.000 1.024 172 G CA 0.185 45.151 45.100 -0.224 0.000 0.784 172 G HN 0.168 nan 8.290 nan 0.000 0.507 173 Y N 0.556 120.782 120.300 -0.124 0.000 2.425 173 Y HA 0.356 4.906 4.550 -0.000 0.000 0.331 173 Y C 0.931 176.789 175.900 -0.069 0.000 1.157 173 Y CA -1.297 56.747 58.100 -0.093 0.000 1.372 173 Y CB 0.654 39.045 38.460 -0.115 0.000 1.253 173 Y HN 0.435 nan 8.280 nan 0.000 0.536 174 N N 3.439 122.204 118.700 0.108 0.000 2.678 174 N HA 0.420 5.160 4.740 -0.001 0.000 0.231 174 N C -1.511 174.016 175.510 0.029 0.000 1.038 174 N CA -0.206 52.868 53.050 0.041 0.000 0.932 174 N CB 0.107 38.599 38.487 0.009 0.000 1.176 174 N HN 0.516 nan 8.380 nan 0.000 0.511 175 L N 0.969 122.220 121.223 0.047 0.000 2.401 175 L HA 0.599 4.939 4.340 -0.001 0.000 0.266 175 L C 0.058 176.973 176.870 0.075 0.000 0.991 175 L CA -0.895 53.980 54.840 0.058 0.000 0.818 175 L CB 2.396 44.497 42.059 0.069 0.000 1.321 175 L HN 0.315 nan 8.230 nan 0.000 0.413 176 R N 2.296 122.855 120.500 0.099 0.000 2.670 176 R HA 0.654 4.993 4.340 -0.001 0.000 0.289 176 R C -1.072 175.407 176.300 0.299 0.000 0.965 176 R CA -0.839 55.365 56.100 0.174 0.000 0.899 176 R CB 2.759 33.062 30.300 0.005 0.000 1.173 176 R HN 0.487 nan 8.270 nan 0.000 0.456 177 I N 1.796 122.585 120.570 0.364 0.000 2.396 177 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 177 I C 0.034 176.352 176.117 0.334 0.000 0.999 177 I CA -0.265 61.244 61.300 0.350 0.000 1.310 177 I CB 1.682 39.873 38.000 0.319 0.000 1.404 177 I HN 0.597 nan 8.210 nan 0.000 0.496 178 A N 7.777 130.742 122.820 0.242 0.000 2.335 178 A HA 0.721 5.040 4.320 -0.001 0.000 0.304 178 A C -0.766 176.896 177.584 0.129 0.000 1.118 178 A CA -0.539 51.602 52.037 0.172 0.000 0.757 178 A CB 0.750 19.858 19.000 0.180 0.000 1.188 178 A HN 0.645 nan 8.150 nan 0.000 0.460 179 L N 1.671 122.966 121.223 0.121 0.000 2.312 179 L HA 0.484 4.823 4.340 -0.001 0.000 0.281 179 L C 0.502 177.456 176.870 0.140 0.000 1.070 179 L CA -0.300 54.620 54.840 0.132 0.000 0.805 179 L CB 1.490 43.639 42.059 0.151 0.000 1.174 179 L HN 0.819 nan 8.230 nan 0.000 0.434 180 E N 4.783 125.094 120.200 0.185 0.000 2.101 180 E HA 0.355 4.704 4.350 -0.001 0.000 0.260 180 E C -2.478 174.326 176.600 0.340 0.000 0.897 180 E CA -1.940 54.612 56.400 0.254 0.000 0.744 180 E CB 1.537 31.386 29.700 0.249 0.000 1.140 180 E HN 0.268 nan 8.360 nan 0.000 0.419 181 P HA 0.202 nan 4.420 nan 0.000 0.274 181 P C -1.299 176.147 177.300 0.243 0.000 1.231 181 P CA -0.312 62.910 63.100 0.202 0.000 0.790 181 P CB 0.769 32.570 31.700 0.169 0.000 0.951 182 K N 2.842 123.300 120.400 0.096 0.000 2.575 182 K HA 0.238 4.558 4.320 -0.001 0.000 0.255 182 K C -2.409 174.132 176.600 -0.097 0.000 0.953 182 K CA -1.599 54.636 56.287 -0.086 0.000 0.840 182 K CB 2.138 34.532 32.500 -0.177 0.000 1.303 182 K HN 0.105 nan 8.250 nan 0.000 0.438 183 P HA -0.114 nan 4.420 nan 0.000 0.218 183 P C -0.612 176.615 177.300 -0.123 0.000 1.152 183 P CA 0.997 64.035 63.100 -0.104 0.000 0.826 183 P CB 0.102 31.764 31.700 -0.064 0.000 0.790 184 N N -1.403 117.226 118.700 -0.118 0.000 3.116 184 N HA 0.071 4.811 4.740 -0.001 0.000 0.244 184 N C -1.399 174.060 175.510 -0.085 0.000 1.485 184 N CA -0.518 52.464 53.050 -0.113 0.000 0.884 184 N CB 1.375 39.807 38.487 -0.092 0.000 1.415 184 N HN -0.090 nan 8.380 nan 0.000 0.524 185 E N -0.053 120.104 120.200 -0.072 0.000 7.199 185 E HA -0.096 4.254 4.350 -0.001 0.000 0.263 185 E C -2.141 174.470 176.600 0.019 0.000 1.009 185 E CA -0.108 56.275 56.400 -0.029 0.000 1.473 185 E CB 0.133 29.834 29.700 0.001 0.000 0.927 185 E HN 0.581 nan 8.360 nan 0.000 0.276 186 P HA 0.029 nan 4.420 nan 0.000 0.245 186 P C 0.069 177.307 177.300 -0.103 0.000 1.206 186 P CA 0.342 63.412 63.100 -0.049 0.000 0.781 186 P CB 0.322 32.005 31.700 -0.028 0.000 0.994 187 R N -0.246 120.158 120.500 -0.160 0.000 2.549 187 R HA 0.423 4.763 4.340 -0.001 0.000 0.267 187 R C 1.921 178.113 176.300 -0.180 0.000 1.045 187 R CA -0.212 55.769 56.100 -0.199 0.000 1.115 187 R CB -0.869 29.264 30.300 -0.279 0.000 1.121 187 R HN -0.042 nan 8.270 nan 0.000 0.543 188 G N 0.085 108.765 108.800 -0.199 0.000 2.408 188 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.217 188 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.217 188 G C -0.102 174.695 174.900 -0.172 0.000 1.150 188 G CA 0.743 45.739 45.100 -0.174 0.000 0.776 188 G HN 0.444 nan 8.290 nan 0.000 0.542 189 D N -0.708 119.560 120.400 -0.220 0.000 2.964 189 D HA 0.463 5.102 4.640 -0.001 0.000 0.234 189 D C -0.909 175.200 176.300 -0.318 0.000 1.223 189 D CA -0.358 53.518 54.000 -0.206 0.000 0.889 189 D CB 2.475 43.182 40.800 -0.155 0.000 1.609 189 D HN -0.015 nan 8.370 nan 0.000 0.523 190 I N 1.815 122.206 120.570 -0.297 0.000 2.493 190 I HA 0.303 4.473 4.170 -0.001 0.000 0.298 190 I C -0.050 175.899 176.117 -0.279 0.000 0.998 190 I CA -0.836 60.225 61.300 -0.397 0.000 1.137 190 I CB 1.166 38.983 38.000 -0.306 0.000 1.310 190 I HN 0.134 nan 8.210 nan 0.000 0.445 191 F N 5.514 125.363 119.950 -0.169 0.000 2.529 191 F HA 0.206 4.732 4.527 -0.000 0.000 0.365 191 F C 0.810 176.493 175.800 -0.194 0.000 1.102 191 F CA -0.606 57.293 58.000 -0.168 0.000 1.271 191 F CB -0.140 38.769 39.000 -0.151 0.000 1.120 191 F HN 0.254 nan 8.300 nan 0.000 0.579 192 L N 2.990 124.226 121.223 0.020 0.000 3.573 192 L HA -0.191 4.148 4.340 -0.001 0.000 0.578 192 L C -1.612 175.226 176.870 -0.055 0.000 1.299 192 L CA -0.418 54.410 54.840 -0.021 0.000 0.914 192 L CB -1.144 40.858 42.059 -0.094 0.000 1.563 192 L HN 0.476 nan 8.230 nan 0.000 0.860 193 P HA -0.109 nan 4.420 nan 0.000 0.218 193 P C 0.782 178.058 177.300 -0.040 0.000 1.149 193 P CA 2.006 64.991 63.100 -0.192 0.000 0.817 193 P CB 0.206 31.696 31.700 -0.350 0.000 0.785 194 T N -5.478 109.132 114.554 0.094 0.000 2.838 194 T HA 0.361 4.711 4.350 -0.001 0.000 0.292 194 T C 1.044 175.879 174.700 0.224 0.000 1.113 194 T CA -0.706 61.517 62.100 0.204 0.000 1.008 194 T CB 1.379 70.407 68.868 0.267 0.000 1.259 194 T HN -0.276 nan 8.240 nan 0.000 0.520 195 V N 1.548 121.571 119.914 0.182 0.000 2.250 195 V HA -0.098 4.022 4.120 -0.001 0.000 0.250 195 V C 2.918 179.092 176.094 0.134 0.000 1.060 195 V CA 2.963 65.349 62.300 0.143 0.000 1.030 195 V CB -1.469 30.417 31.823 0.105 0.000 0.643 195 V HN 1.118 nan 8.190 nan 0.000 0.445 196 G N -1.135 107.732 108.800 0.113 0.000 2.529 196 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.219 196 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.219 196 G C 1.251 176.160 174.900 0.014 0.000 1.177 196 G CA 1.624 46.742 45.100 0.031 0.000 0.773 196 G HN 0.669 nan 8.290 nan 0.000 0.573 197 H N 0.113 119.231 119.070 0.081 0.000 2.353 197 H HA 0.036 4.592 4.556 -0.001 0.000 0.300 197 H C 2.835 178.233 175.328 0.117 0.000 1.090 197 H CA 1.347 57.449 56.048 0.089 0.000 1.327 197 H CB -0.558 29.245 29.762 0.069 0.000 1.383 197 H HN 0.382 nan 8.280 nan 0.000 0.508 198 G N 0.375 109.310 108.800 0.224 0.000 2.402 198 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 198 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 198 G C 1.653 176.677 174.900 0.207 0.000 1.162 198 G CA 0.779 45.995 45.100 0.194 0.000 0.777 198 G HN 0.274 nan 8.290 nan 0.000 0.539 199 L N 0.709 122.016 121.223 0.139 0.000 2.046 199 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 199 L C 3.426 180.357 176.870 0.102 0.000 1.077 199 L CA 1.094 55.992 54.840 0.098 0.000 0.747 199 L CB -0.414 41.692 42.059 0.078 0.000 0.896 199 L HN 0.308 nan 8.230 nan 0.000 0.432 200 A N -0.191 122.694 122.820 0.109 0.000 1.902 200 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 200 A C 2.187 179.847 177.584 0.127 0.000 1.181 200 A CA 1.631 53.722 52.037 0.091 0.000 0.623 200 A CB -0.862 18.172 19.000 0.058 0.000 0.818 200 A HN 0.434 nan 8.150 nan 0.000 0.443 201 F N 0.646 120.619 119.950 0.038 0.000 2.134 201 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 201 F C 1.890 177.708 175.800 0.031 0.000 1.097 201 F CA 1.706 59.731 58.000 0.041 0.000 1.264 201 F CB -0.228 38.812 39.000 0.066 0.000 1.001 201 F HN 0.179 nan 8.300 nan 0.000 0.479 202 I N 0.529 121.121 120.570 0.036 0.000 2.208 202 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 202 I C 1.903 177.944 176.117 -0.126 0.000 1.097 202 I CA 1.322 62.588 61.300 -0.057 0.000 1.363 202 I CB -0.534 37.486 38.000 0.033 0.000 1.051 202 I HN 0.123 nan 8.210 nan 0.000 0.413 203 E N 0.500 120.650 120.200 -0.084 0.000 2.516 203 E HA -0.139 4.210 4.350 -0.001 0.000 0.199 203 E C 1.495 178.027 176.600 -0.114 0.000 1.069 203 E CA 0.612 56.965 56.400 -0.078 0.000 0.876 203 E CB -0.069 29.609 29.700 -0.037 0.000 0.843 203 E HN 0.558 nan 8.360 nan 0.000 0.530 204 Q N -0.439 119.248 119.800 -0.188 0.000 2.247 204 Q HA 0.234 4.574 4.340 -0.001 0.000 0.211 204 Q C 0.653 176.499 176.000 -0.256 0.000 0.861 204 Q CA -0.050 55.632 55.803 -0.203 0.000 0.949 204 Q CB 0.934 29.548 28.738 -0.207 0.000 1.115 204 Q HN 0.256 nan 8.270 nan 0.000 0.507 205 L N 1.146 122.198 121.223 -0.286 0.000 2.350 205 L HA 0.175 4.514 4.340 -0.001 0.000 0.275 205 L C 1.774 178.527 176.870 -0.194 0.000 1.099 205 L CA -0.114 54.572 54.840 -0.255 0.000 0.808 205 L CB 1.035 42.946 42.059 -0.247 0.000 1.149 205 L HN 0.131 nan 8.230 nan 0.000 0.442 206 E N 1.584 121.643 120.200 -0.235 0.000 2.072 206 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 206 E C 0.411 176.753 176.600 -0.430 0.000 0.985 206 E CA 1.002 57.186 56.400 -0.361 0.000 0.801 206 E CB 0.291 29.683 29.700 -0.514 0.000 0.750 206 E HN 0.567 nan 8.360 nan 0.000 0.452 207 H N -0.969 118.086 119.070 -0.025 0.000 2.539 207 H HA 0.205 4.761 4.556 -0.001 0.000 0.293 207 H C 0.985 176.325 175.328 0.020 0.000 1.156 207 H CA 0.376 56.426 56.048 0.003 0.000 1.012 207 H CB 0.634 30.407 29.762 0.019 0.000 1.600 207 H HN 0.222 nan 8.280 nan 0.000 0.538 208 G N 0.969 109.804 108.800 0.058 0.000 2.559 208 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 208 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 208 G C 1.483 176.436 174.900 0.088 0.000 1.126 208 G CA 0.569 45.696 45.100 0.043 0.000 0.778 208 G HN 0.487 nan 8.290 nan 0.000 0.543 209 D N 1.520 121.986 120.400 0.110 0.000 2.178 209 D HA -0.153 4.487 4.640 -0.001 0.000 0.201 209 D C 2.040 178.472 176.300 0.219 0.000 0.980 209 D CA 0.924 55.005 54.000 0.135 0.000 0.842 209 D CB -0.331 40.527 40.800 0.096 0.000 0.948 209 D HN 0.578 nan 8.370 nan 0.000 0.472 210 I N -1.668 119.040 120.570 0.230 0.000 3.816 210 I HA 0.323 4.493 4.170 -0.001 0.000 0.334 210 I C -0.810 175.555 176.117 0.412 0.000 1.551 210 I CA -0.747 60.729 61.300 0.294 0.000 1.153 210 I CB 0.861 38.959 38.000 0.164 0.000 1.197 210 I HN -0.311 nan 8.210 nan 0.000 0.439 211 V N 1.414 121.529 119.914 0.335 0.000 2.483 211 V HA 0.905 5.025 4.120 -0.001 0.000 0.297 211 V C 0.479 176.476 176.094 -0.162 0.000 1.027 211 V CA -0.248 62.165 62.300 0.188 0.000 0.855 211 V CB 0.988 32.907 31.823 0.161 0.000 0.995 211 V HN 0.452 nan 8.190 nan 0.000 0.424 212 G N 3.644 112.140 108.800 -0.506 0.000 3.021 212 G HA2 0.756 4.715 3.960 -0.001 0.000 0.290 212 G HA3 0.756 4.715 3.960 -0.001 0.000 0.290 212 G C -1.555 173.114 174.900 -0.385 0.000 1.291 212 G CA -0.711 43.747 45.100 -1.070 0.000 0.834 212 G HN 0.461 nan 8.290 nan 0.000 0.564 213 L N 0.101 121.151 121.223 -0.288 0.000 2.322 213 L HA 0.512 4.852 4.340 -0.001 0.000 0.269 213 L C -0.891 176.034 176.870 0.091 0.000 1.012 213 L CA -0.807 54.019 54.840 -0.022 0.000 0.815 213 L CB 2.095 44.156 42.059 0.004 0.000 1.295 213 L HN 0.634 nan 8.230 nan 0.000 0.438 214 N N 2.047 120.823 118.700 0.127 0.000 2.790 214 N HA 0.340 5.079 4.740 -0.001 0.000 0.256 214 N C -2.725 172.872 175.510 0.144 0.000 1.409 214 N CA -1.429 51.721 53.050 0.168 0.000 0.799 214 N CB 1.110 39.704 38.487 0.177 0.000 1.170 214 N HN 0.128 nan 8.380 nan 0.000 0.507 215 P HA 0.142 nan 4.420 nan 0.000 0.275 215 P C -0.886 176.534 177.300 0.201 0.000 1.227 215 P CA 0.040 63.265 63.100 0.207 0.000 0.781 215 P CB 0.858 32.692 31.700 0.223 0.000 0.906 216 E N 1.041 121.300 120.200 0.098 0.000 2.222 216 E HA 0.237 4.587 4.350 -0.001 0.000 0.267 216 E C 0.313 176.712 176.600 -0.335 0.000 0.884 216 E CA -0.519 55.748 56.400 -0.222 0.000 0.764 216 E CB 1.052 30.368 29.700 -0.640 0.000 1.169 216 E HN 0.246 nan 8.360 nan 0.000 0.413 217 T N 2.709 116.780 114.554 -0.805 0.000 2.635 217 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 217 T C 1.528 175.952 174.700 -0.460 0.000 1.040 217 T CA 1.657 63.032 62.100 -1.208 0.000 1.156 217 T CB -0.354 67.984 68.868 -0.883 0.000 0.863 217 T HN 0.714 nan 8.240 nan 0.000 0.430 218 G N 0.149 108.786 108.800 -0.272 0.000 2.422 218 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.218 218 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.218 218 G C 1.228 176.152 174.900 0.039 0.000 1.140 218 G CA 0.477 45.514 45.100 -0.106 0.000 0.775 218 G HN 0.622 nan 8.290 nan 0.000 0.545 219 H N 0.321 119.337 119.070 -0.090 0.000 2.293 219 H HA -0.058 4.497 4.556 -0.001 0.000 0.300 219 H C 2.528 177.866 175.328 0.017 0.000 1.082 219 H CA 1.053 57.083 56.048 -0.030 0.000 1.308 219 H CB 0.310 30.069 29.762 -0.006 0.000 1.375 219 H HN 0.257 nan 8.280 nan 0.000 0.495 220 E N 0.996 121.317 120.200 0.203 0.000 2.153 220 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 220 E C 2.054 178.720 176.600 0.111 0.000 0.988 220 E CA 0.813 57.324 56.400 0.185 0.000 0.811 220 E CB -0.188 29.693 29.700 0.302 0.000 0.746 220 E HN 0.648 nan 8.360 nan 0.000 0.466 221 Q N -0.261 119.578 119.800 0.066 0.000 2.297 221 Q HA 0.073 4.412 4.340 -0.001 0.000 0.204 221 Q C 2.071 178.075 176.000 0.006 0.000 0.962 221 Q CA 0.575 56.392 55.803 0.024 0.000 0.879 221 Q CB -0.082 28.651 28.738 -0.009 0.000 0.947 221 Q HN 0.273 nan 8.270 nan 0.000 0.462 222 M N -0.435 119.170 119.600 0.008 0.000 2.460 222 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 222 M C 1.723 178.022 176.300 -0.001 0.000 1.071 222 M CA 0.991 56.286 55.300 -0.009 0.000 1.096 222 M CB 0.180 32.769 32.600 -0.019 0.000 1.408 222 M HN 0.145 nan 8.290 nan 0.000 0.463 223 A N -0.785 122.044 122.820 0.016 0.000 2.348 223 A HA 0.488 4.808 4.320 -0.001 0.000 0.224 223 A C 1.565 179.160 177.584 0.018 0.000 1.227 223 A CA 0.539 52.587 52.037 0.019 0.000 0.885 223 A CB -0.227 18.794 19.000 0.035 0.000 0.933 223 A HN 0.550 nan 8.150 nan 0.000 0.506 224 G N -0.552 108.256 108.800 0.013 0.000 2.143 224 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.248 224 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.248 224 G C 0.109 175.012 174.900 0.004 0.000 0.991 224 G CA 0.401 45.503 45.100 0.003 0.000 0.689 224 G HN 0.437 nan 8.290 nan 0.000 0.522 225 L N 0.019 121.258 121.223 0.027 0.000 2.439 225 L HA 0.361 4.701 4.340 -0.001 0.000 0.261 225 L C 0.877 177.757 176.870 0.016 0.000 1.153 225 L CA -0.947 53.908 54.840 0.025 0.000 0.808 225 L CB 0.568 42.665 42.059 0.064 0.000 1.126 225 L HN 0.173 nan 8.230 nan 0.000 0.460 226 N N 0.889 119.558 118.700 -0.051 0.000 2.406 226 N HA -0.021 4.719 4.740 -0.001 0.000 0.251 226 N C 0.576 176.120 175.510 0.057 0.000 1.069 226 N CA -0.014 52.980 53.050 -0.093 0.000 0.947 226 N CB 0.663 38.891 38.487 -0.432 0.000 1.111 226 N HN 0.515 nan 8.380 nan 0.000 0.497 227 F N 3.988 123.937 119.950 -0.002 0.000 2.065 227 F HA -0.236 4.290 4.527 -0.000 0.000 0.298 227 F C 2.031 177.871 175.800 0.067 0.000 1.112 227 F CA 1.842 59.867 58.000 0.042 0.000 1.212 227 F CB -0.630 38.406 39.000 0.059 0.000 0.975 227 F HN 0.475 nan 8.300 nan 0.000 0.476 228 T N -0.769 113.803 114.554 0.030 0.000 2.699 228 T HA -0.259 4.091 4.350 -0.001 0.000 0.268 228 T C 1.786 176.518 174.700 0.053 0.000 1.036 228 T CA 1.981 64.077 62.100 -0.007 0.000 1.147 228 T CB -0.804 68.141 68.868 0.128 0.000 0.862 228 T HN 0.535 nan 8.240 nan 0.000 0.446 229 H N 0.187 119.210 119.070 -0.078 0.000 2.357 229 H HA -0.002 4.553 4.556 -0.000 0.000 0.301 229 H C 2.758 178.041 175.328 -0.075 0.000 1.082 229 H CA 0.633 56.640 56.048 -0.069 0.000 1.342 229 H CB -0.356 29.365 29.762 -0.069 0.000 1.389 229 H HN 0.438 nan 8.280 nan 0.000 0.511 230 G N 1.849 110.667 108.800 0.028 0.000 2.459 230 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 230 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 230 G C 1.798 176.642 174.900 -0.094 0.000 1.183 230 G CA 1.304 46.386 45.100 -0.030 0.000 0.776 230 G HN 0.529 nan 8.290 nan 0.000 0.552 231 I N -1.026 119.389 120.570 -0.257 0.000 2.439 231 I HA 0.182 4.351 4.170 -0.001 0.000 0.251 231 I C 2.828 178.920 176.117 -0.042 0.000 1.139 231 I CA 1.315 62.472 61.300 -0.239 0.000 1.438 231 I CB -0.403 37.285 38.000 -0.519 0.000 1.085 231 I HN 0.154 nan 8.210 nan 0.000 0.427 232 A N 1.084 123.922 122.820 0.030 0.000 1.883 232 A HA -0.307 4.013 4.320 -0.001 0.000 0.217 232 A C 2.487 180.210 177.584 0.231 0.000 1.186 232 A CA 2.310 54.494 52.037 0.245 0.000 0.624 232 A CB -0.970 18.152 19.000 0.204 0.000 0.822 232 A HN 0.681 nan 8.150 nan 0.000 0.444 233 Q N -0.806 119.056 119.800 0.103 0.000 2.084 233 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 233 Q C 2.216 178.347 176.000 0.218 0.000 0.978 233 Q CA 1.580 57.458 55.803 0.125 0.000 0.844 233 Q CB -0.343 28.418 28.738 0.039 0.000 0.898 233 Q HN 0.624 nan 8.270 nan 0.000 0.426 234 A N 0.688 123.591 122.820 0.138 0.000 1.902 234 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 234 A C 2.041 179.726 177.584 0.168 0.000 1.181 234 A CA 1.047 53.154 52.037 0.116 0.000 0.623 234 A CB -0.733 18.295 19.000 0.047 0.000 0.818 234 A HN 0.472 nan 8.150 nan 0.000 0.443 235 L N -2.355 119.002 121.223 0.223 0.000 1.994 235 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 235 L C 2.527 179.585 176.870 0.315 0.000 1.071 235 L CA 2.001 57.022 54.840 0.300 0.000 0.745 235 L CB -0.455 41.838 42.059 0.389 0.000 0.892 235 L HN 0.777 nan 8.230 nan 0.000 0.431 236 W N 0.538 121.904 121.300 0.109 0.000 2.325 236 W HA -0.282 4.378 4.660 -0.000 0.000 0.299 236 W C 2.140 178.664 176.519 0.007 0.000 1.215 236 W CA 1.885 59.222 57.345 -0.014 0.000 1.244 236 W CB -0.085 29.309 29.460 -0.110 0.000 1.140 236 W HN 0.140 nan 8.180 nan 0.000 0.523 237 A N -0.141 122.700 122.820 0.036 0.000 2.251 237 A HA 0.097 4.416 4.320 -0.001 0.000 0.209 237 A C 0.602 178.158 177.584 -0.047 0.000 1.187 237 A CA 0.714 52.676 52.037 -0.126 0.000 0.823 237 A CB -0.592 18.424 19.000 0.027 0.000 0.846 237 A HN 0.394 nan 8.150 nan 0.000 0.486 238 E N -0.601 119.621 120.200 0.038 0.000 2.230 238 E HA -0.173 4.177 4.350 -0.001 0.000 0.206 238 E C -0.336 176.378 176.600 0.189 0.000 1.309 238 E CA 0.447 56.920 56.400 0.122 0.000 0.697 238 E CB -0.741 29.004 29.700 0.075 0.000 1.146 238 E HN 0.413 nan 8.360 nan 0.000 0.363 239 K N 0.272 120.748 120.400 0.127 0.000 2.501 239 K HA 0.137 4.456 4.320 -0.001 0.000 0.204 239 K C -0.037 176.528 176.600 -0.060 0.000 1.067 239 K CA -0.401 55.842 56.287 -0.072 0.000 1.060 239 K CB 0.525 32.946 32.500 -0.132 0.000 0.873 239 K HN 0.125 nan 8.250 nan 0.000 0.540 240 L N 2.088 123.438 121.223 0.211 0.000 2.375 240 L HA 0.249 4.589 4.340 -0.001 0.000 0.276 240 L C 0.231 177.421 176.870 0.534 0.000 1.162 240 L CA 0.081 55.066 54.840 0.242 0.000 0.991 240 L CB -0.325 41.831 42.059 0.161 0.000 1.315 240 L HN -0.094 nan 8.230 nan 0.000 0.431 241 F N 2.601 122.679 119.950 0.215 0.000 2.569 241 F HA 0.233 4.759 4.527 -0.001 0.000 0.295 241 F C 1.207 177.221 175.800 0.357 0.000 1.115 241 F CA 0.055 58.202 58.000 0.245 0.000 1.450 241 F CB -0.547 38.557 39.000 0.174 0.000 1.107 241 F HN 0.547 nan 8.300 nan 0.000 0.563 242 H N -1.757 117.533 119.070 0.366 0.000 2.967 242 H HA 0.499 5.055 4.556 -0.001 0.000 0.318 242 H C -1.523 173.847 175.328 0.069 0.000 1.375 242 H CA -0.703 55.493 56.048 0.246 0.000 1.132 242 H CB 2.228 32.079 29.762 0.148 0.000 1.848 242 H HN -0.067 nan 8.280 nan 0.000 0.524 243 I N 1.764 122.180 120.570 -0.256 0.000 2.775 243 I HA 0.176 4.346 4.170 -0.001 0.000 0.295 243 I C -1.614 174.403 176.117 -0.167 0.000 1.287 243 I CA -0.534 60.654 61.300 -0.185 0.000 1.029 243 I CB 2.180 39.972 38.000 -0.347 0.000 1.282 243 I HN 0.448 nan 8.210 nan 0.000 0.426 244 D N 7.446 127.821 120.400 -0.041 0.000 2.481 244 D HA 0.528 5.168 4.640 -0.001 0.000 0.246 244 D C -0.974 175.218 176.300 -0.181 0.000 1.109 244 D CA 0.066 54.047 54.000 -0.032 0.000 0.845 244 D CB 2.068 42.886 40.800 0.029 0.000 1.160 244 D HN 0.287 nan 8.370 nan 0.000 0.534 245 L N 3.303 124.363 121.223 -0.271 0.000 2.307 245 L HA 0.549 4.889 4.340 -0.001 0.000 0.284 245 L C 0.216 177.092 176.870 0.010 0.000 1.023 245 L CA -0.649 54.027 54.840 -0.274 0.000 0.810 245 L CB 1.026 42.682 42.059 -0.671 0.000 1.231 245 L HN 0.421 nan 8.230 nan 0.000 0.423 246 N N 1.490 120.251 118.700 0.102 0.000 3.449 246 N HA 0.552 5.292 4.740 -0.001 0.000 0.312 246 N C -0.958 174.612 175.510 0.100 0.000 1.557 246 N CA -0.588 52.538 53.050 0.126 0.000 0.864 246 N CB 1.103 39.613 38.487 0.037 0.000 1.799 246 N HN 0.475 nan 8.380 nan 0.000 0.554 247 G N -1.423 107.388 108.800 0.018 0.000 2.524 247 G HA2 0.567 4.527 3.960 -0.001 0.000 0.310 247 G HA3 0.567 4.527 3.960 -0.001 0.000 0.310 247 G C -1.706 173.159 174.900 -0.058 0.000 1.279 247 G CA -0.306 44.779 45.100 -0.025 0.000 0.974 247 G HN 0.651 nan 8.290 nan 0.000 0.484 248 Q N 0.121 119.877 119.800 -0.073 0.000 2.268 248 Q HA 0.410 4.750 4.340 -0.001 0.000 0.266 248 Q C -0.626 175.325 176.000 -0.083 0.000 1.006 248 Q CA -0.496 55.247 55.803 -0.100 0.000 0.824 248 Q CB 1.477 30.153 28.738 -0.102 0.000 1.306 248 Q HN 0.504 nan 8.270 nan 0.000 0.424 249 R N 2.756 123.199 120.500 -0.095 0.000 4.017 249 R HA 0.617 4.957 4.340 -0.001 0.000 0.272 249 R C -0.081 176.179 176.300 -0.066 0.000 1.516 249 R CA 0.314 56.374 56.100 -0.067 0.000 1.519 249 R CB 0.340 30.609 30.300 -0.052 0.000 1.422 249 R HN 0.924 nan 8.270 nan 0.000 0.719 250 G N 0.899 109.664 108.800 -0.060 0.000 2.566 250 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.599 250 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.599 250 G C -0.479 174.389 174.900 -0.053 0.000 1.292 250 G CA -1.107 43.965 45.100 -0.046 0.000 0.922 250 G HN 0.291 nan 8.290 nan 0.000 0.514 251 I N 2.188 122.739 120.570 -0.032 0.000 2.329 251 I HA 0.437 4.607 4.170 -0.001 0.000 0.295 251 I C 0.795 176.903 176.117 -0.015 0.000 1.109 251 I CA 0.425 61.711 61.300 -0.024 0.000 1.297 251 I CB 0.097 38.091 38.000 -0.010 0.000 1.433 251 I HN 0.792 nan 8.210 nan 0.000 0.509 252 K N 4.887 125.268 120.400 -0.031 0.000 2.644 252 K HA 0.313 4.633 4.320 -0.001 0.000 0.284 252 K C -0.763 175.832 176.600 -0.008 0.000 1.023 252 K CA -1.089 55.212 56.287 0.023 0.000 0.809 252 K CB 0.520 33.046 32.500 0.043 0.000 1.504 252 K HN 0.176 nan 8.250 nan 0.000 0.365 253 Y N 0.881 121.183 120.300 0.003 0.000 2.554 253 Y HA 0.071 4.621 4.550 -0.001 0.000 0.353 253 Y C -0.153 175.739 175.900 -0.013 0.000 1.269 253 Y CA -0.324 57.776 58.100 0.001 0.000 1.494 253 Y CB -0.151 38.323 38.460 0.024 0.000 1.365 253 Y HN 0.526 nan 8.280 nan 0.000 0.664 254 D N 1.499 121.858 120.400 -0.069 0.000 2.317 254 D HA 0.053 4.693 4.640 -0.001 0.000 0.252 254 D C -0.002 176.146 176.300 -0.254 0.000 1.174 254 D CA -0.408 53.481 54.000 -0.185 0.000 0.866 254 D CB 1.608 42.356 40.800 -0.087 0.000 1.127 254 D HN 0.827 nan 8.370 nan 0.000 0.467 255 Q N 0.753 120.319 119.800 -0.389 0.000 2.062 255 Q HA -0.083 4.257 4.340 -0.001 0.000 0.196 255 Q C -0.239 175.672 176.000 -0.149 0.000 0.967 255 Q CA 0.383 56.005 55.803 -0.302 0.000 0.832 255 Q CB 0.088 28.636 28.738 -0.317 0.000 0.899 255 Q HN 0.545 nan 8.270 nan 0.000 0.442 256 D N 0.455 120.779 120.400 -0.126 0.000 2.716 256 D HA -0.146 4.493 4.640 -0.001 0.000 0.239 256 D C -0.724 175.584 176.300 0.014 0.000 1.125 256 D CA 0.592 54.545 54.000 -0.078 0.000 0.681 256 D CB -1.389 39.303 40.800 -0.180 0.000 1.070 256 D HN 0.196 nan 8.370 nan 0.000 0.432 257 L N -0.950 120.282 121.223 0.015 0.000 2.479 257 L HA 0.370 4.709 4.340 -0.001 0.000 0.249 257 L C 1.457 178.349 176.870 0.036 0.000 1.178 257 L CA -0.968 53.905 54.840 0.055 0.000 0.811 257 L CB 0.340 42.426 42.059 0.045 0.000 1.187 257 L HN -0.232 nan 8.230 nan 0.000 0.480 258 V N 0.343 120.187 119.914 -0.116 0.000 2.999 258 V HA -0.110 4.009 4.120 -0.001 0.000 0.307 258 V C 0.151 176.099 176.094 -0.243 0.000 1.084 258 V CA -0.086 61.963 62.300 -0.418 0.000 1.155 258 V CB 0.434 31.744 31.823 -0.855 0.000 0.975 258 V HN 0.409 nan 8.190 nan 0.000 0.490 259 F N 3.109 122.868 119.950 -0.320 0.000 2.578 259 F HA 0.472 4.999 4.527 -0.000 0.000 0.376 259 F C 1.214 176.958 175.800 -0.094 0.000 1.085 259 F CA 0.881 58.818 58.000 -0.104 0.000 1.260 259 F CB 0.245 39.306 39.000 0.102 0.000 1.095 259 F HN 0.798 nan 8.300 nan 0.000 0.573 260 G N 4.300 112.786 108.800 -0.523 0.000 2.176 260 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.253 260 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.253 260 G C 0.747 175.629 174.900 -0.031 0.000 0.979 260 G CA 0.400 45.269 45.100 -0.384 0.000 0.641 260 G HN 0.880 nan 8.290 nan 0.000 0.530 261 H N 0.051 119.013 119.070 -0.181 0.000 2.551 261 H HA 0.346 4.902 4.556 -0.000 0.000 0.271 261 H C 2.016 177.285 175.328 -0.098 0.000 0.984 261 H CA 0.090 56.069 56.048 -0.116 0.000 1.164 261 H CB 0.710 30.422 29.762 -0.084 0.000 1.437 261 H HN 0.473 nan 8.280 nan 0.000 0.550 262 G N 0.222 109.021 108.800 -0.002 0.000 3.365 262 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.185 262 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.185 262 G C -0.381 174.485 174.900 -0.056 0.000 1.565 262 G CA -0.287 44.789 45.100 -0.039 0.000 0.984 262 G HN 0.122 nan 8.290 nan 0.000 0.604 263 D N 0.775 121.141 120.400 -0.057 0.000 2.402 263 D HA 0.136 4.775 4.640 -0.001 0.000 0.235 263 D C 1.383 177.650 176.300 -0.055 0.000 1.226 263 D CA -0.514 53.462 54.000 -0.040 0.000 0.918 263 D CB 1.038 41.828 40.800 -0.017 0.000 1.043 263 D HN 0.005 nan 8.370 nan 0.000 0.506 264 L N 3.959 125.144 121.223 -0.063 0.000 1.976 264 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 264 L C 2.155 179.016 176.870 -0.016 0.000 1.071 264 L CA 1.932 56.724 54.840 -0.081 0.000 0.746 264 L CB -1.063 40.943 42.059 -0.089 0.000 0.890 264 L HN 0.409 nan 8.230 nan 0.000 0.432 265 T N -1.444 113.130 114.554 0.034 0.000 2.684 265 T HA -0.221 4.129 4.350 -0.001 0.000 0.267 265 T C 2.094 176.978 174.700 0.307 0.000 1.036 265 T CA 1.724 63.919 62.100 0.158 0.000 1.148 265 T CB -0.516 68.445 68.868 0.155 0.000 0.863 265 T HN 0.475 nan 8.240 nan 0.000 0.436 266 S N 0.992 116.811 115.700 0.198 0.000 2.382 266 S HA -0.063 4.407 4.470 -0.001 0.000 0.228 266 S C 2.390 177.131 174.600 0.235 0.000 1.027 266 S CA 1.302 59.644 58.200 0.236 0.000 0.991 266 S CB -0.557 62.733 63.200 0.151 0.000 0.823 266 S HN 0.512 nan 8.310 nan 0.000 0.469 267 A N 1.101 123.974 122.820 0.089 0.000 1.883 267 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 267 A C 1.982 179.596 177.584 0.049 0.000 1.186 267 A CA 1.817 53.818 52.037 -0.060 0.000 0.624 267 A CB -1.314 17.365 19.000 -0.536 0.000 0.822 267 A HN 0.691 nan 8.150 nan 0.000 0.444 268 F N -0.196 119.683 119.950 -0.119 0.000 2.065 268 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 268 F C 1.879 177.546 175.800 -0.222 0.000 1.112 268 F CA 1.884 59.751 58.000 -0.221 0.000 1.212 268 F CB -0.662 38.116 39.000 -0.370 0.000 0.975 268 F HN 0.200 nan 8.300 nan 0.000 0.476 269 F N 0.224 120.124 119.950 -0.084 0.000 2.365 269 F HA -0.122 4.405 4.527 -0.001 0.000 0.300 269 F C 2.470 178.220 175.800 -0.084 0.000 1.090 269 F CA 1.621 59.533 58.000 -0.145 0.000 1.408 269 F CB -1.177 37.830 39.000 0.011 0.000 1.060 269 F HN -0.069 nan 8.300 nan 0.000 0.534 270 T N -0.687 113.971 114.554 0.174 0.000 2.770 270 T HA -0.103 4.247 4.350 -0.001 0.000 0.263 270 T C 2.295 177.035 174.700 0.067 0.000 1.039 270 T CA 1.250 63.460 62.100 0.184 0.000 1.142 270 T CB -0.494 68.639 68.868 0.443 0.000 0.868 270 T HN -0.002 nan 8.240 nan 0.000 0.435 271 V N 1.949 121.866 119.914 0.006 0.000 2.295 271 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 271 V C 2.357 178.334 176.094 -0.196 0.000 1.049 271 V CA 2.183 64.385 62.300 -0.164 0.000 1.024 271 V CB -0.710 30.936 31.823 -0.295 0.000 0.648 271 V HN 0.541 nan 8.190 nan 0.000 0.447 272 D N -0.390 119.825 120.400 -0.307 0.000 2.116 272 D HA -0.210 4.430 4.640 -0.001 0.000 0.193 272 D C 2.154 178.368 176.300 -0.143 0.000 0.998 272 D CA 1.473 55.306 54.000 -0.277 0.000 0.836 272 D CB -0.163 40.370 40.800 -0.444 0.000 0.951 272 D HN 0.269 nan 8.370 nan 0.000 0.449 273 L N 0.271 121.423 121.223 -0.119 0.000 2.017 273 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 273 L C 2.346 179.115 176.870 -0.168 0.000 1.073 273 L CA 1.332 56.063 54.840 -0.181 0.000 0.745 273 L CB -0.657 41.300 42.059 -0.170 0.000 0.894 273 L HN 0.303 nan 8.230 nan 0.000 0.432 274 L N -0.507 120.669 121.223 -0.078 0.000 2.046 274 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 274 L C 2.725 179.612 176.870 0.029 0.000 1.077 274 L CA 1.099 55.949 54.840 0.016 0.000 0.747 274 L CB -0.488 41.633 42.059 0.104 0.000 0.896 274 L HN 0.269 nan 8.230 nan 0.000 0.432 275 E N 0.051 120.252 120.200 0.001 0.000 2.021 275 E HA -0.082 4.267 4.350 -0.001 0.000 0.189 275 E C 1.803 178.385 176.600 -0.030 0.000 0.980 275 E CA 0.949 57.349 56.400 -0.001 0.000 0.803 275 E CB -0.354 29.344 29.700 -0.003 0.000 0.766 275 E HN 0.458 nan 8.360 nan 0.000 0.449 276 N N 0.448 119.114 118.700 -0.056 0.000 2.422 276 N HA 0.042 4.782 4.740 -0.001 0.000 0.181 276 N C 1.105 176.576 175.510 -0.064 0.000 1.080 276 N CA 0.849 53.869 53.050 -0.049 0.000 0.893 276 N CB 0.814 39.271 38.487 -0.049 0.000 0.973 276 N HN 0.176 nan 8.380 nan 0.000 0.456 277 G N 1.166 109.888 108.800 -0.129 0.000 2.645 277 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.246 277 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.246 277 G C -0.635 174.108 174.900 -0.262 0.000 1.322 277 G CA -0.471 44.490 45.100 -0.232 0.000 0.898 277 G HN 0.154 nan 8.290 nan 0.000 0.573 278 F N 1.605 121.585 119.950 0.050 0.000 2.399 278 F HA 0.461 4.987 4.527 -0.001 0.000 0.342 278 F C -0.401 175.430 175.800 0.051 0.000 1.106 278 F CA -1.336 56.689 58.000 0.043 0.000 1.196 278 F CB 0.966 39.996 39.000 0.050 0.000 1.163 278 F HN 0.172 nan 8.300 nan 0.000 0.547 279 P HA -0.193 nan 4.420 nan 0.000 0.217 279 P C 0.594 178.045 177.300 0.252 0.000 1.151 279 P CA 1.545 64.740 63.100 0.158 0.000 0.849 279 P CB 0.200 31.893 31.700 -0.012 0.000 0.787 280 N N -0.904 117.935 118.700 0.232 0.000 2.268 280 N HA 0.192 4.932 4.740 -0.001 0.000 0.204 280 N C 0.866 176.486 175.510 0.183 0.000 1.124 280 N CA 0.851 54.035 53.050 0.223 0.000 0.838 280 N CB 0.490 39.078 38.487 0.169 0.000 0.994 280 N HN 0.145 nan 8.380 nan 0.000 0.489 281 G N -0.404 108.524 108.800 0.214 0.000 2.746 281 G HA2 0.241 4.201 3.960 -0.001 0.000 0.685 281 G HA3 0.241 4.201 3.960 -0.001 0.000 0.685 281 G C -0.114 174.927 174.900 0.236 0.000 1.350 281 G CA -0.523 44.694 45.100 0.194 0.000 0.837 281 G HN 0.617 nan 8.290 nan 0.000 0.564 282 G N -0.141 108.797 108.800 0.231 0.000 2.357 282 G HA2 0.638 4.598 3.960 -0.001 0.000 0.289 282 G HA3 0.638 4.598 3.960 -0.001 0.000 0.289 282 G C -2.779 172.292 174.900 0.285 0.000 1.302 282 G CA 0.386 45.634 45.100 0.246 0.000 0.936 282 G HN 1.459 nan 8.290 nan 0.000 0.513 283 P HA 0.417 nan 4.420 nan 0.000 0.269 283 P C -0.753 176.692 177.300 0.242 0.000 1.215 283 P CA 0.105 63.347 63.100 0.238 0.000 0.780 283 P CB 0.893 32.724 31.700 0.218 0.000 0.898 284 K N 0.751 121.235 120.400 0.141 0.000 2.385 284 K HA 0.296 4.616 4.320 -0.001 0.000 0.248 284 K C -1.152 175.517 176.600 0.115 0.000 0.955 284 K CA -0.820 55.517 56.287 0.084 0.000 0.816 284 K CB 1.899 34.420 32.500 0.035 0.000 1.250 284 K HN 0.401 nan 8.250 nan 0.000 0.434 285 Y N 1.428 121.719 120.300 -0.015 0.000 2.327 285 Y HA 0.089 4.638 4.550 -0.000 0.000 0.336 285 Y C 0.660 176.548 175.900 -0.020 0.000 1.035 285 Y CA 0.285 58.382 58.100 -0.006 0.000 1.165 285 Y CB 0.842 39.289 38.460 -0.023 0.000 1.181 285 Y HN 0.643 nan 8.280 nan 0.000 0.494 286 T N 1.295 115.405 114.554 -0.741 0.000 3.091 286 T HA 0.385 4.734 4.350 -0.001 0.000 0.277 286 T C 0.779 175.072 174.700 -0.678 0.000 0.996 286 T CA 0.078 61.843 62.100 -0.558 0.000 0.897 286 T CB -0.183 68.531 68.868 -0.256 0.000 1.109 286 T HN 0.732 nan 8.240 nan 0.000 0.534 287 G N 2.651 110.749 108.800 -1.171 0.000 2.508 287 G HA2 0.567 4.527 3.960 -0.001 0.000 0.278 287 G HA3 0.567 4.527 3.960 -0.001 0.000 0.278 287 G C -2.578 172.158 174.900 -0.273 0.000 1.389 287 G CA -1.512 43.270 45.100 -0.531 0.000 1.050 287 G HN 0.185 nan 8.290 nan 0.000 0.522 288 P HA 0.256 nan 4.420 nan 0.000 0.272 288 P C -0.761 176.475 177.300 -0.106 0.000 1.223 288 P CA -0.288 62.758 63.100 -0.089 0.000 0.784 288 P CB 0.699 32.404 31.700 0.008 0.000 0.923 289 R N 1.303 121.676 120.500 -0.212 0.000 2.369 289 R HA 0.249 4.589 4.340 -0.001 0.000 0.310 289 R C 0.328 176.270 176.300 -0.597 0.000 1.141 289 R CA -0.175 55.685 56.100 -0.401 0.000 1.116 289 R CB -0.609 29.364 30.300 -0.544 0.000 1.135 289 R HN 0.525 nan 8.270 nan 0.000 0.529 290 H N 3.351 122.018 119.070 -0.672 0.000 2.473 290 H HA 0.253 4.809 4.556 -0.000 0.000 0.327 290 H C -0.896 173.998 175.328 -0.723 0.000 1.105 290 H CA -0.561 55.143 56.048 -0.574 0.000 1.280 290 H CB 0.682 30.310 29.762 -0.224 0.000 1.450 290 H HN 0.284 nan 8.280 nan 0.000 0.492 291 F N 3.324 122.763 119.950 -0.851 0.000 2.402 291 F HA 0.127 4.654 4.527 -0.000 0.000 0.355 291 F C 0.281 175.717 175.800 -0.606 0.000 1.123 291 F CA -0.916 56.681 58.000 -0.672 0.000 1.021 291 F CB 1.180 39.746 39.000 -0.722 0.000 1.160 291 F HN 0.480 nan 8.300 nan 0.000 0.451 292 D N 4.505 124.830 120.400 -0.123 0.000 2.458 292 D HA 0.207 4.847 4.640 -0.001 0.000 0.258 292 D C -1.082 175.283 176.300 0.108 0.000 1.134 292 D CA -0.168 53.842 54.000 0.017 0.000 0.915 292 D CB 0.137 41.055 40.800 0.197 0.000 1.028 292 D HN 0.399 nan 8.370 nan 0.000 0.508 293 Y N -0.176 120.080 120.300 -0.073 0.000 2.805 293 Y HA 0.711 5.260 4.550 -0.001 0.000 0.323 293 Y C -1.386 174.464 175.900 -0.083 0.000 1.279 293 Y CA -1.280 56.772 58.100 -0.080 0.000 1.103 293 Y CB 1.227 39.644 38.460 -0.070 0.000 1.324 293 Y HN -0.121 nan 8.280 nan 0.000 0.498 294 K N 1.551 121.671 120.400 -0.466 0.000 2.507 294 K HA 0.422 4.742 4.320 -0.001 0.000 0.251 294 K C -3.093 173.440 176.600 -0.112 0.000 0.943 294 K CA -2.062 53.947 56.287 -0.464 0.000 0.794 294 K CB 2.298 34.395 32.500 -0.671 0.000 1.188 294 K HN 0.378 nan 8.250 nan 0.000 0.428 295 P HA 0.009 nan 4.420 nan 0.000 0.262 295 P C -0.774 176.663 177.300 0.228 0.000 1.199 295 P CA 0.066 63.243 63.100 0.128 0.000 0.763 295 P CB 0.577 32.259 31.700 -0.030 0.000 0.790 296 S N 3.271 119.093 115.700 0.203 0.000 2.571 296 S HA -0.124 4.345 4.470 -0.001 0.000 0.298 296 S C 1.717 176.415 174.600 0.163 0.000 1.280 296 S CA -0.084 58.252 58.200 0.226 0.000 1.052 296 S CB 0.202 63.486 63.200 0.140 0.000 0.799 296 S HN 0.540 nan 8.310 nan 0.000 0.501 297 R N 1.528 122.126 120.500 0.165 0.000 2.241 297 R HA -0.118 4.221 4.340 -0.001 0.000 0.224 297 R C 1.753 178.015 176.300 -0.064 0.000 1.101 297 R CA 1.733 57.792 56.100 -0.067 0.000 0.995 297 R CB -1.175 29.062 30.300 -0.105 0.000 0.870 297 R HN 0.763 nan 8.270 nan 0.000 0.463 298 T N -2.045 112.505 114.554 -0.007 0.000 2.915 298 T HA -0.064 4.286 4.350 -0.001 0.000 0.269 298 T C 0.115 174.797 174.700 -0.029 0.000 1.071 298 T CA 0.677 62.771 62.100 -0.010 0.000 1.132 298 T CB -0.185 68.692 68.868 0.015 0.000 0.878 298 T HN 0.162 nan 8.240 nan 0.000 0.479 299 D N 1.540 121.916 120.400 -0.041 0.000 2.264 299 D HA 0.582 5.222 4.640 -0.001 0.000 0.250 299 D C 0.722 176.950 176.300 -0.119 0.000 1.113 299 D CA -0.070 53.895 54.000 -0.057 0.000 0.871 299 D CB 1.215 41.989 40.800 -0.043 0.000 1.167 299 D HN 0.398 nan 8.370 nan 0.000 0.447 300 G N 0.347 109.095 108.800 -0.086 0.000 2.535 300 G HA2 0.020 3.980 3.960 -0.001 0.000 0.282 300 G HA3 0.020 3.980 3.960 -0.001 0.000 0.282 300 G C 0.288 175.114 174.900 -0.122 0.000 1.350 300 G CA -0.216 44.832 45.100 -0.088 0.000 1.039 300 G HN 0.495 nan 8.290 nan 0.000 0.509 301 Y N -0.294 119.979 120.300 -0.046 0.000 2.333 301 Y HA -0.084 4.465 4.550 -0.000 0.000 0.290 301 Y C 2.681 178.567 175.900 -0.025 0.000 1.144 301 Y CA 1.647 59.706 58.100 -0.070 0.000 1.228 301 Y CB 0.186 38.670 38.460 0.039 0.000 0.985 301 Y HN 0.350 nan 8.280 nan 0.000 0.542 302 D N -1.011 119.502 120.400 0.189 0.000 2.117 302 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 302 D C 2.427 178.778 176.300 0.086 0.000 0.987 302 D CA 1.445 55.553 54.000 0.181 0.000 0.829 302 D CB -0.827 40.052 40.800 0.131 0.000 0.961 302 D HN 0.412 nan 8.370 nan 0.000 0.460 303 G N 1.065 109.870 108.800 0.007 0.000 2.476 303 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 303 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 303 G C 1.892 176.734 174.900 -0.097 0.000 1.164 303 G CA 1.209 46.291 45.100 -0.031 0.000 0.768 303 G HN 0.241 nan 8.290 nan 0.000 0.560 304 V N -0.008 119.748 119.914 -0.264 0.000 2.252 304 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 304 V C 2.503 178.347 176.094 -0.418 0.000 1.056 304 V CA 2.222 64.235 62.300 -0.478 0.000 1.022 304 V CB -0.888 30.415 31.823 -0.867 0.000 0.641 304 V HN 0.667 nan 8.190 nan 0.000 0.445 305 W N -0.176 121.170 121.300 0.076 0.000 2.388 305 W HA -0.069 4.590 4.660 -0.000 0.000 0.294 305 W C 2.327 178.843 176.519 -0.004 0.000 1.212 305 W CA 0.588 57.947 57.345 0.024 0.000 1.271 305 W CB -0.594 28.888 29.460 0.035 0.000 1.126 305 W HN 0.203 nan 8.180 nan 0.000 0.535 306 D N 0.484 120.972 120.400 0.146 0.000 2.106 306 D HA -0.225 4.415 4.640 -0.001 0.000 0.191 306 D C 2.330 178.639 176.300 0.015 0.000 0.997 306 D CA 2.478 56.522 54.000 0.073 0.000 0.834 306 D CB -0.896 39.938 40.800 0.057 0.000 0.956 306 D HN 0.160 nan 8.370 nan 0.000 0.448 307 S N 0.270 115.970 115.700 -0.000 0.000 2.402 307 S HA -0.011 4.458 4.470 -0.001 0.000 0.229 307 S C 2.127 176.625 174.600 -0.169 0.000 1.021 307 S CA 1.177 59.343 58.200 -0.056 0.000 0.974 307 S CB -0.193 63.066 63.200 0.099 0.000 0.800 307 S HN 0.247 nan 8.310 nan 0.000 0.484 308 A N 2.278 125.080 122.820 -0.030 0.000 1.902 308 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 308 A C 2.248 179.756 177.584 -0.126 0.000 1.181 308 A CA 1.733 53.727 52.037 -0.072 0.000 0.623 308 A CB -0.722 18.177 19.000 -0.168 0.000 0.818 308 A HN 0.621 nan 8.150 nan 0.000 0.443 309 K N -0.386 119.966 120.400 -0.080 0.000 2.097 309 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 309 K C 2.095 178.615 176.600 -0.134 0.000 1.050 309 K CA 1.085 57.332 56.287 -0.067 0.000 0.938 309 K CB -0.310 32.191 32.500 0.001 0.000 0.718 309 K HN 0.342 nan 8.250 nan 0.000 0.442 310 A N 1.681 124.399 122.820 -0.171 0.000 1.902 310 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 310 A C 1.813 179.173 177.584 -0.373 0.000 1.181 310 A CA 1.672 53.580 52.037 -0.214 0.000 0.623 310 A CB -0.703 18.180 19.000 -0.195 0.000 0.818 310 A HN 0.390 nan 8.150 nan 0.000 0.443 311 N N -0.108 118.222 118.700 -0.618 0.000 2.018 311 N HA -0.204 4.536 4.740 -0.001 0.000 0.196 311 N C 1.850 176.876 175.510 -0.806 0.000 1.043 311 N CA 2.120 54.561 53.050 -1.014 0.000 0.856 311 N CB -0.435 36.941 38.487 -1.852 0.000 1.042 311 N HN 0.574 nan 8.380 nan 0.000 0.423 312 M N 0.626 119.802 119.600 -0.706 0.000 2.117 312 M HA -0.085 4.394 4.480 -0.001 0.000 0.262 312 M C 2.227 178.406 176.300 -0.202 0.000 1.065 312 M CA 1.212 56.129 55.300 -0.638 0.000 1.114 312 M CB -0.200 32.127 32.600 -0.455 0.000 1.361 312 M HN 0.060 nan 8.290 nan 0.000 0.408 313 S N 0.297 115.932 115.700 -0.109 0.000 2.368 313 S HA -0.059 4.411 4.470 -0.001 0.000 0.224 313 S C 1.936 176.564 174.600 0.046 0.000 1.029 313 S CA 1.038 59.240 58.200 0.005 0.000 0.988 313 S CB -0.240 62.963 63.200 0.005 0.000 0.838 313 S HN 0.339 nan 8.310 nan 0.000 0.462 314 M N 0.730 120.338 119.600 0.012 0.000 2.082 314 M HA -0.142 4.338 4.480 -0.001 0.000 0.258 314 M C 2.095 178.499 176.300 0.174 0.000 1.071 314 M CA 1.732 57.065 55.300 0.055 0.000 1.103 314 M CB -1.393 31.203 32.600 -0.006 0.000 1.307 314 M HN 0.375 nan 8.290 nan 0.000 0.409 315 Y N 0.965 121.382 120.300 0.194 0.000 2.114 315 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 315 Y C 2.272 178.341 175.900 0.282 0.000 1.165 315 Y CA 1.816 60.131 58.100 0.358 0.000 1.148 315 Y CB -0.567 38.149 38.460 0.427 0.000 0.972 315 Y HN 0.136 nan 8.280 nan 0.000 0.504 316 L N -0.867 120.630 121.223 0.457 0.000 2.056 316 L HA -0.243 4.097 4.340 -0.001 0.000 0.207 316 L C 2.450 179.438 176.870 0.196 0.000 1.078 316 L CA 1.147 56.199 54.840 0.354 0.000 0.749 316 L CB -0.647 41.611 42.059 0.332 0.000 0.901 316 L HN 0.264 nan 8.230 nan 0.000 0.433 317 L N -0.569 120.739 121.223 0.141 0.000 2.046 317 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 317 L C 2.507 179.428 176.870 0.086 0.000 1.077 317 L CA 1.223 56.118 54.840 0.092 0.000 0.747 317 L CB -0.509 41.586 42.059 0.060 0.000 0.896 317 L HN 0.268 nan 8.230 nan 0.000 0.432 318 L N -0.137 121.128 121.223 0.071 0.000 2.027 318 L HA -0.228 4.112 4.340 -0.001 0.000 0.206 318 L C 2.740 179.639 176.870 0.048 0.000 1.074 318 L CA 1.348 56.233 54.840 0.076 0.000 0.745 318 L CB -0.597 41.475 42.059 0.021 0.000 0.898 318 L HN 0.253 nan 8.230 nan 0.000 0.433 319 K N 0.639 121.027 120.400 -0.020 0.000 2.044 319 K HA -0.302 4.017 4.320 -0.001 0.000 0.210 319 K C 2.096 178.734 176.600 0.064 0.000 1.049 319 K CA 2.172 58.458 56.287 -0.002 0.000 0.927 319 K CB -0.182 32.367 32.500 0.082 0.000 0.713 319 K HN 0.345 nan 8.250 nan 0.000 0.443 320 E N 0.474 120.732 120.200 0.097 0.000 2.038 320 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 320 E C 2.119 178.796 176.600 0.127 0.000 1.000 320 E CA 1.443 57.904 56.400 0.101 0.000 0.803 320 E CB -0.003 29.755 29.700 0.097 0.000 0.750 320 E HN 0.303 nan 8.360 nan 0.000 0.448 321 R N 0.049 120.646 120.500 0.163 0.000 2.081 321 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 321 R C 2.427 178.952 176.300 0.375 0.000 1.131 321 R CA 1.381 57.628 56.100 0.246 0.000 0.960 321 R CB -0.341 30.077 30.300 0.197 0.000 0.856 321 R HN 0.252 nan 8.270 nan 0.000 0.436 322 A N 0.610 123.612 122.820 0.303 0.000 1.969 322 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 322 A C 2.058 179.707 177.584 0.108 0.000 1.169 322 A CA 1.023 53.117 52.037 0.094 0.000 0.635 322 A CB -0.372 18.442 19.000 -0.309 0.000 0.810 322 A HN 0.176 nan 8.150 nan 0.000 0.445 323 L N -1.061 120.207 121.223 0.075 0.000 2.044 323 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 323 L C 3.119 180.014 176.870 0.041 0.000 1.075 323 L CA 0.983 55.848 54.840 0.041 0.000 0.747 323 L CB -0.645 41.438 42.059 0.040 0.000 0.903 323 L HN 0.416 nan 8.230 nan 0.000 0.435 324 A N 0.143 123.010 122.820 0.078 0.000 1.908 324 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 324 A C 2.168 179.667 177.584 -0.141 0.000 1.181 324 A CA 1.656 53.728 52.037 0.057 0.000 0.627 324 A CB -0.837 18.272 19.000 0.182 0.000 0.818 324 A HN 0.405 nan 8.150 nan 0.000 0.445 325 F N 0.915 120.654 119.950 -0.351 0.000 2.046 325 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 325 F C 2.259 177.903 175.800 -0.260 0.000 1.123 325 F CA 2.010 59.691 58.000 -0.532 0.000 1.199 325 F CB -0.268 38.700 39.000 -0.054 0.000 0.972 325 F HN 0.075 nan 8.300 nan 0.000 0.474 326 R N 0.686 120.954 120.500 -0.386 0.000 2.148 326 R HA 0.068 4.408 4.340 -0.001 0.000 0.227 326 R C 2.247 178.425 176.300 -0.204 0.000 1.103 326 R CA 1.016 56.880 56.100 -0.393 0.000 0.983 326 R CB -1.704 28.449 30.300 -0.244 0.000 0.874 326 R HN 0.439 nan 8.270 nan 0.000 0.451 327 A N 1.107 123.851 122.820 -0.127 0.000 2.067 327 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 327 A C 0.668 178.229 177.584 -0.038 0.000 1.156 327 A CA 0.129 52.132 52.037 -0.057 0.000 0.683 327 A CB -0.223 18.764 19.000 -0.021 0.000 0.808 327 A HN 0.130 nan 8.150 nan 0.000 0.455 328 D N -0.070 120.290 120.400 -0.066 0.000 2.417 328 D HA 0.150 4.790 4.640 -0.001 0.000 0.250 328 D C -1.681 174.633 176.300 0.024 0.000 1.166 328 D CA -1.874 52.142 54.000 0.027 0.000 0.881 328 D CB 1.154 42.023 40.800 0.114 0.000 1.164 328 D HN 0.023 nan 8.370 nan 0.000 0.467 329 P HA -0.087 nan 4.420 nan 0.000 0.217 329 P C 1.008 178.345 177.300 0.062 0.000 1.150 329 P CA 0.935 64.061 63.100 0.044 0.000 0.832 329 P CB 0.313 32.038 31.700 0.041 0.000 0.787 330 E N -0.635 119.617 120.200 0.086 0.000 2.110 330 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 330 E C 1.887 178.556 176.600 0.116 0.000 0.988 330 E CA 0.919 57.380 56.400 0.102 0.000 0.804 330 E CB -0.376 29.395 29.700 0.120 0.000 0.745 330 E HN 0.001 nan 8.360 nan 0.000 0.458 331 V N 1.115 121.098 119.914 0.114 0.000 2.453 331 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 331 V C 2.281 178.402 176.094 0.045 0.000 1.048 331 V CA 1.345 63.694 62.300 0.081 0.000 1.049 331 V CB -0.294 31.510 31.823 -0.031 0.000 0.672 331 V HN 0.253 nan 8.190 nan 0.000 0.457 332 Q N -0.134 119.695 119.800 0.048 0.000 2.119 332 Q HA -0.240 4.100 4.340 -0.001 0.000 0.201 332 Q C 2.231 178.344 176.000 0.189 0.000 0.972 332 Q CA 1.943 57.820 55.803 0.123 0.000 0.847 332 Q CB -0.135 28.653 28.738 0.084 0.000 0.903 332 Q HN 0.850 nan 8.270 nan 0.000 0.433 333 E N 0.375 120.651 120.200 0.127 0.000 2.046 333 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 333 E C 1.906 178.580 176.600 0.124 0.000 0.982 333 E CA 1.041 57.510 56.400 0.115 0.000 0.800 333 E CB -0.073 29.675 29.700 0.079 0.000 0.756 333 E HN 0.236 nan 8.360 nan 0.000 0.449 334 A N 0.888 123.780 122.820 0.120 0.000 1.933 334 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 334 A C 2.252 179.909 177.584 0.122 0.000 1.175 334 A CA 1.738 53.847 52.037 0.119 0.000 0.628 334 A CB -0.558 18.526 19.000 0.141 0.000 0.814 334 A HN 0.369 nan 8.150 nan 0.000 0.444 335 M N -1.011 118.660 119.600 0.119 0.000 2.159 335 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 335 M C 2.290 178.626 176.300 0.060 0.000 1.063 335 M CA 1.765 57.087 55.300 0.036 0.000 1.110 335 M CB -0.255 32.297 32.600 -0.080 0.000 1.374 335 M HN 0.383 nan 8.290 nan 0.000 0.411 336 K N -0.164 120.398 120.400 0.270 0.000 2.001 336 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 336 K C 1.862 178.566 176.600 0.173 0.000 1.048 336 K CA 1.704 58.202 56.287 0.352 0.000 0.932 336 K CB -0.105 32.567 32.500 0.287 0.000 0.715 336 K HN 0.225 nan 8.250 nan 0.000 0.437 337 T N 0.631 115.252 114.554 0.111 0.000 2.737 337 T HA -0.099 4.251 4.350 -0.001 0.000 0.269 337 T C 1.748 176.455 174.700 0.011 0.000 1.040 337 T CA 1.711 63.838 62.100 0.046 0.000 1.142 337 T CB -0.102 68.786 68.868 0.033 0.000 0.861 337 T HN 0.179 nan 8.240 nan 0.000 0.456 338 S N -0.417 115.305 115.700 0.037 0.000 2.558 338 S HA 0.352 4.822 4.470 -0.001 0.000 0.217 338 S C 1.682 176.370 174.600 0.147 0.000 0.975 338 S CA 0.485 58.690 58.200 0.009 0.000 0.912 338 S CB 0.187 63.435 63.200 0.080 0.000 0.776 338 S HN 0.751 nan 8.310 nan 0.000 0.526 339 G N 0.982 109.864 108.800 0.136 0.000 2.136 339 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.242 339 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.242 339 G C 0.747 175.716 174.900 0.115 0.000 0.989 339 G CA 0.305 45.505 45.100 0.166 0.000 0.682 339 G HN 0.374 nan 8.290 nan 0.000 0.522 340 V N -0.340 119.572 119.914 -0.003 0.000 2.332 340 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 340 V C 2.443 178.391 176.094 -0.243 0.000 1.055 340 V CA 2.670 64.858 62.300 -0.188 0.000 1.038 340 V CB -0.720 30.872 31.823 -0.386 0.000 0.651 340 V HN 0.422 nan 8.190 nan 0.000 0.450 341 F N 0.247 120.246 119.950 0.081 0.000 2.293 341 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 341 F C 2.410 178.244 175.800 0.057 0.000 1.089 341 F CA 1.194 59.230 58.000 0.060 0.000 1.377 341 F CB -0.589 38.440 39.000 0.047 0.000 1.051 341 F HN 0.135 nan 8.300 nan 0.000 0.511 342 E N 0.761 121.094 120.200 0.221 0.000 2.160 342 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 342 E C 2.128 178.794 176.600 0.111 0.000 0.991 342 E CA 0.781 57.272 56.400 0.152 0.000 0.810 342 E CB -0.220 29.565 29.700 0.141 0.000 0.742 342 E HN 0.324 nan 8.360 nan 0.000 0.466 343 L N 0.082 121.357 121.223 0.086 0.000 2.191 343 L HA -0.050 4.290 4.340 -0.001 0.000 0.212 343 L C 2.075 178.968 176.870 0.038 0.000 1.103 343 L CA 1.931 56.798 54.840 0.046 0.000 0.769 343 L CB -0.567 41.498 42.059 0.009 0.000 0.908 343 L HN 0.201 nan 8.230 nan 0.000 0.438 344 G N -1.327 107.513 108.800 0.066 0.000 2.484 344 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.218 344 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.218 344 G C 0.464 175.400 174.900 0.061 0.000 1.130 344 G CA -0.080 45.061 45.100 0.068 0.000 0.784 344 G HN 0.489 nan 8.290 nan 0.000 0.543 345 E N 1.762 122.001 120.200 0.064 0.000 2.290 345 E HA 0.304 4.654 4.350 -0.001 0.000 0.277 345 E C 0.341 176.962 176.600 0.036 0.000 1.035 345 E CA -0.288 56.143 56.400 0.051 0.000 0.873 345 E CB 0.665 30.398 29.700 0.055 0.000 1.029 345 E HN 0.222 nan 8.360 nan 0.000 0.419 346 T N 0.640 115.211 114.554 0.028 0.000 2.932 346 T HA -0.023 4.326 4.350 -0.001 0.000 0.312 346 T C 1.133 175.841 174.700 0.014 0.000 1.071 346 T CA -0.381 61.730 62.100 0.019 0.000 1.128 346 T CB 1.099 69.977 68.868 0.016 0.000 0.984 346 T HN 0.334 nan 8.240 nan 0.000 0.549 347 T N 1.989 116.547 114.554 0.005 0.000 2.701 347 T HA 0.084 4.433 4.350 -0.001 0.000 0.263 347 T C 1.052 175.748 174.700 -0.006 0.000 1.040 347 T CA 0.705 62.803 62.100 -0.003 0.000 1.147 347 T CB -0.329 68.530 68.868 -0.015 0.000 0.865 347 T HN 0.432 nan 8.240 nan 0.000 0.426 348 L N 1.632 122.850 121.223 -0.007 0.000 2.475 348 L HA 0.245 4.584 4.340 -0.001 0.000 0.253 348 L C 0.568 177.438 176.870 0.000 0.000 1.198 348 L CA -0.714 54.122 54.840 -0.008 0.000 0.814 348 L CB 0.242 42.295 42.059 -0.010 0.000 1.134 348 L HN 0.203 nan 8.230 nan 0.000 0.478 349 N N 0.139 118.840 118.700 0.001 0.000 2.476 349 N HA 0.320 5.060 4.740 -0.001 0.000 0.275 349 N C -0.371 175.141 175.510 0.004 0.000 1.190 349 N CA -0.483 52.570 53.050 0.005 0.000 0.977 349 N CB 1.298 39.789 38.487 0.007 0.000 1.200 349 N HN 0.646 nan 8.380 nan 0.000 0.515 350 A N 0.118 122.942 122.820 0.006 0.000 2.573 350 A HA 0.339 4.658 4.320 -0.001 0.000 0.250 350 A C 1.232 178.817 177.584 0.003 0.000 1.049 350 A CA 0.646 52.686 52.037 0.005 0.000 0.767 350 A CB -1.142 17.862 19.000 0.006 0.000 0.965 350 A HN 0.909 nan 8.150 nan 0.000 0.514 351 G N 2.003 110.803 108.800 0.001 0.000 2.393 351 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.299 351 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.299 351 G C -0.018 174.882 174.900 -0.001 0.000 0.990 351 G CA 0.802 45.902 45.100 -0.001 0.000 1.118 351 G HN 1.173 nan 8.290 nan 0.000 0.513 352 E N -0.025 120.173 120.200 -0.003 0.000 2.179 352 E HA 0.649 4.999 4.350 -0.001 0.000 0.275 352 E C 0.726 177.321 176.600 -0.009 0.000 0.945 352 E CA -0.203 56.195 56.400 -0.005 0.000 0.792 352 E CB 0.994 30.691 29.700 -0.005 0.000 1.125 352 E HN 0.465 nan 8.360 nan 0.000 0.397 353 S N 2.577 118.271 115.700 -0.011 0.000 2.747 353 S HA 0.593 5.063 4.470 -0.001 0.000 0.300 353 S C 1.080 175.667 174.600 -0.023 0.000 1.121 353 S CA -0.178 58.013 58.200 -0.015 0.000 0.995 353 S CB 1.492 64.684 63.200 -0.013 0.000 1.113 353 S HN 0.642 nan 8.310 nan 0.000 0.547 354 A N 1.384 124.187 122.820 -0.028 0.000 1.859 354 A HA 0.059 4.378 4.320 -0.001 0.000 0.217 354 A C 2.443 180.000 177.584 -0.044 0.000 1.198 354 A CA 2.390 54.403 52.037 -0.041 0.000 0.629 354 A CB -1.891 17.085 19.000 -0.041 0.000 0.830 354 A HN 1.488 nan 8.150 nan 0.000 0.446 355 A N 0.000 122.800 122.820 -0.034 0.000 1.892 355 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 355 A C 1.766 179.338 177.584 -0.020 0.000 1.188 355 A CA 2.170 54.190 52.037 -0.027 0.000 0.631 355 A CB -0.836 18.153 19.000 -0.019 0.000 0.822 355 A HN 0.539 nan 8.150 nan 0.000 0.447 356 D N -0.422 119.969 120.400 -0.015 0.000 2.104 356 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 356 D C 1.875 178.170 176.300 -0.008 0.000 0.994 356 D CA 1.537 55.533 54.000 -0.007 0.000 0.830 356 D CB -0.600 40.197 40.800 -0.004 0.000 0.959 356 D HN 0.402 nan 8.370 nan 0.000 0.452 357 L N 0.383 121.593 121.223 -0.021 0.000 2.017 357 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 357 L C 2.297 179.145 176.870 -0.037 0.000 1.073 357 L CA 1.597 56.419 54.840 -0.029 0.000 0.745 357 L CB -0.540 41.490 42.059 -0.047 0.000 0.894 357 L HN -0.045 nan 8.230 nan 0.000 0.432 358 M N 0.286 119.847 119.600 -0.064 0.000 2.108 358 M HA -0.200 4.279 4.480 -0.001 0.000 0.261 358 M C 1.771 178.070 176.300 -0.001 0.000 1.066 358 M CA 2.160 57.403 55.300 -0.095 0.000 1.107 358 M CB -0.841 31.695 32.600 -0.107 0.000 1.356 358 M HN 0.587 nan 8.290 nan 0.000 0.406 359 N N -0.173 118.537 118.700 0.016 0.000 2.446 359 N HA -0.096 4.644 4.740 -0.001 0.000 0.179 359 N C 0.109 175.658 175.510 0.065 0.000 1.054 359 N CA 0.584 53.664 53.050 0.050 0.000 0.905 359 N CB -0.671 37.836 38.487 0.033 0.000 0.973 359 N HN 0.212 nan 8.380 nan 0.000 0.448 360 D N 1.171 121.604 120.400 0.054 0.000 2.426 360 D HA -0.051 4.589 4.640 -0.001 0.000 0.261 360 D C 1.194 177.553 176.300 0.098 0.000 1.245 360 D CA 0.165 54.202 54.000 0.061 0.000 0.917 360 D CB 0.960 41.786 40.800 0.045 0.000 1.123 360 D HN 0.184 nan 8.370 nan 0.000 0.508 361 S N 3.540 119.296 115.700 0.093 0.000 2.374 361 S HA -0.255 4.214 4.470 -0.001 0.000 0.227 361 S C 1.873 176.544 174.600 0.119 0.000 1.037 361 S CA 1.505 59.764 58.200 0.099 0.000 1.024 361 S CB -0.258 62.981 63.200 0.066 0.000 0.861 361 S HN 0.577 nan 8.310 nan 0.000 0.456 362 A N 0.210 123.100 122.820 0.116 0.000 2.067 362 A HA 0.182 4.502 4.320 -0.001 0.000 0.217 362 A C 2.286 179.998 177.584 0.213 0.000 1.156 362 A CA 1.375 53.505 52.037 0.155 0.000 0.683 362 A CB -0.554 18.517 19.000 0.118 0.000 0.808 362 A HN 0.604 nan 8.150 nan 0.000 0.455 363 S N -2.087 113.692 115.700 0.133 0.000 2.478 363 S HA 0.239 4.708 4.470 -0.001 0.000 0.222 363 S C 0.980 175.615 174.600 0.059 0.000 1.008 363 S CA 0.700 58.911 58.200 0.018 0.000 0.928 363 S CB -0.098 63.099 63.200 -0.004 0.000 0.781 363 S HN 0.612 nan 8.310 nan 0.000 0.518 364 F N 0.900 120.857 119.950 0.012 0.000 1.948 364 F HA 0.558 5.085 4.527 -0.001 0.000 0.221 364 F C 2.034 177.906 175.800 0.120 0.000 1.234 364 F CA 0.217 58.241 58.000 0.041 0.000 1.301 364 F CB -0.733 38.269 39.000 0.003 0.000 1.848 364 F HN -0.008 nan 8.300 nan 0.000 0.260 365 A N 0.474 123.254 122.820 -0.066 0.000 1.894 365 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 365 A C 1.988 179.519 177.584 -0.088 0.000 1.237 365 A CA 2.426 54.373 52.037 -0.150 0.000 0.660 365 A CB -1.807 17.211 19.000 0.031 0.000 0.835 365 A HN 0.749 nan 8.150 nan 0.000 0.461 366 G N -2.655 106.155 108.800 0.017 0.000 3.605 366 G HA2 0.396 4.356 3.960 -0.001 0.000 0.277 366 G HA3 0.396 4.356 3.960 -0.001 0.000 0.277 366 G C -0.030 174.906 174.900 0.060 0.000 1.093 366 G CA -0.314 44.796 45.100 0.016 0.000 0.821 366 G HN 0.311 nan 8.290 nan 0.000 0.532 367 F N 1.824 121.739 119.950 -0.058 0.000 2.467 367 F HA 0.335 4.862 4.527 -0.001 0.000 0.362 367 F C -0.014 175.762 175.800 -0.040 0.000 1.090 367 F CA -1.668 56.317 58.000 -0.025 0.000 1.202 367 F CB 1.165 40.171 39.000 0.008 0.000 1.113 367 F HN -0.011 nan 8.300 nan 0.000 0.541 368 D N 5.648 125.666 120.400 -0.636 0.000 2.435 368 D HA 0.246 4.886 4.640 -0.001 0.000 0.230 368 D C 0.903 176.796 176.300 -0.678 0.000 1.215 368 D CA 0.345 54.052 54.000 -0.489 0.000 0.947 368 D CB 0.899 41.496 40.800 -0.338 0.000 1.048 368 D HN 0.679 nan 8.370 nan 0.000 0.512 369 A N 4.427 127.023 122.820 -0.375 0.000 1.902 369 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 369 A C 1.843 179.373 177.584 -0.091 0.000 1.181 369 A CA 1.080 53.046 52.037 -0.118 0.000 0.623 369 A CB -0.170 18.891 19.000 0.102 0.000 0.818 369 A HN 0.548 nan 8.150 nan 0.000 0.443 370 E N 0.142 120.283 120.200 -0.098 0.000 2.208 370 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 370 E C 2.139 178.684 176.600 -0.092 0.000 0.988 370 E CA 1.025 57.385 56.400 -0.065 0.000 0.828 370 E CB -0.598 29.071 29.700 -0.053 0.000 0.763 370 E HN 0.599 nan 8.360 nan 0.000 0.478 371 A N 1.907 124.635 122.820 -0.154 0.000 1.897 371 A HA 0.073 4.393 4.320 -0.001 0.000 0.215 371 A C 2.487 179.992 177.584 -0.131 0.000 1.181 371 A CA 1.612 53.563 52.037 -0.143 0.000 0.620 371 A CB -0.578 18.320 19.000 -0.169 0.000 0.821 371 A HN 0.259 nan 8.150 nan 0.000 0.443 372 A N 0.124 122.841 122.820 -0.171 0.000 1.917 372 A HA 0.079 4.399 4.320 -0.001 0.000 0.219 372 A C 2.375 179.955 177.584 -0.007 0.000 1.182 372 A CA 2.140 54.137 52.037 -0.066 0.000 0.633 372 A CB -0.997 18.020 19.000 0.029 0.000 0.819 372 A HN 1.167 nan 8.150 nan 0.000 0.448 373 A N -0.691 122.136 122.820 0.011 0.000 2.216 373 A HA -0.036 4.284 4.320 -0.001 0.000 0.214 373 A C 1.705 179.290 177.584 0.003 0.000 1.160 373 A CA 1.250 53.314 52.037 0.045 0.000 0.725 373 A CB -0.437 18.596 19.000 0.056 0.000 0.784 373 A HN 0.682 nan 8.150 nan 0.000 0.472 374 E N -0.447 119.725 120.200 -0.046 0.000 2.299 374 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 374 E C 1.015 177.547 176.600 -0.113 0.000 0.998 374 E CA -0.303 56.060 56.400 -0.062 0.000 0.851 374 E CB -0.021 29.640 29.700 -0.065 0.000 0.795 374 E HN 0.544 nan 8.360 nan 0.000 0.492 375 R N 2.578 122.963 120.500 -0.192 0.000 2.485 375 R HA -0.075 4.264 4.340 -0.001 0.000 0.304 375 R C -0.232 175.832 176.300 -0.393 0.000 0.934 375 R CA 0.047 55.933 56.100 -0.358 0.000 1.102 375 R CB 0.066 29.985 30.300 -0.635 0.000 0.906 375 R HN -0.094 nan 8.270 nan 0.000 0.407 376 N N 5.014 123.545 118.700 -0.282 0.000 2.402 376 N HA -0.004 4.735 4.740 -0.001 0.000 0.252 376 N C -0.168 175.172 175.510 -0.284 0.000 1.118 376 N CA -0.063 52.879 53.050 -0.181 0.000 0.945 376 N CB 0.272 38.699 38.487 -0.100 0.000 1.147 376 N HN 0.530 nan 8.380 nan 0.000 0.495 377 F N 3.161 122.954 119.950 -0.262 0.000 2.456 377 F HA 0.176 4.703 4.527 -0.001 0.000 0.298 377 F C 1.756 177.203 175.800 -0.589 0.000 1.104 377 F CA 0.685 58.350 58.000 -0.559 0.000 1.435 377 F CB -0.326 38.100 39.000 -0.957 0.000 1.078 377 F HN 0.657 nan 8.300 nan 0.000 0.546 378 A N -0.085 122.636 122.820 -0.165 0.000 2.519 378 A HA -0.258 4.062 4.320 -0.001 0.000 0.297 378 A C 0.722 178.320 177.584 0.024 0.000 1.472 378 A CA 0.589 52.596 52.037 -0.050 0.000 0.739 378 A CB -2.443 16.534 19.000 -0.038 0.000 1.096 378 A HN 0.382 nan 8.150 nan 0.000 0.414 379 F N -0.826 119.195 119.950 0.119 0.000 2.569 379 F HA 0.151 4.678 4.527 -0.001 0.000 0.295 379 F C 2.056 177.902 175.800 0.078 0.000 1.115 379 F CA 0.843 58.897 58.000 0.090 0.000 1.450 379 F CB -0.310 38.725 39.000 0.058 0.000 1.107 379 F HN 0.494 nan 8.300 nan 0.000 0.563 380 I N -0.265 120.446 120.570 0.235 0.000 2.202 380 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 380 I C 2.656 178.856 176.117 0.138 0.000 1.091 380 I CA 1.271 62.663 61.300 0.153 0.000 1.368 380 I CB -0.437 37.629 38.000 0.110 0.000 1.058 380 I HN -0.011 nan 8.210 nan 0.000 0.410 381 R N 0.860 121.439 120.500 0.131 0.000 2.073 381 R HA -0.190 4.150 4.340 -0.001 0.000 0.234 381 R C 2.366 178.765 176.300 0.165 0.000 1.134 381 R CA 1.446 57.619 56.100 0.121 0.000 0.952 381 R CB -0.280 30.077 30.300 0.094 0.000 0.850 381 R HN 0.205 nan 8.270 nan 0.000 0.433 382 L N 1.351 122.699 121.223 0.208 0.000 2.046 382 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 382 L C 1.716 178.761 176.870 0.291 0.000 1.077 382 L CA 1.943 56.945 54.840 0.271 0.000 0.747 382 L CB -0.777 41.462 42.059 0.301 0.000 0.896 382 L HN 0.194 nan 8.230 nan 0.000 0.432 383 N N -0.991 117.851 118.700 0.236 0.000 2.084 383 N HA -0.250 4.490 4.740 -0.001 0.000 0.190 383 N C 1.921 177.519 175.510 0.147 0.000 1.030 383 N CA 1.368 54.537 53.050 0.198 0.000 0.849 383 N CB -0.164 38.403 38.487 0.134 0.000 1.012 383 N HN 0.423 nan 8.380 nan 0.000 0.423 384 Q N 0.350 120.222 119.800 0.120 0.000 2.084 384 Q HA -0.008 4.332 4.340 -0.001 0.000 0.202 384 Q C 1.938 177.984 176.000 0.077 0.000 0.978 384 Q CA 1.347 57.195 55.803 0.074 0.000 0.844 384 Q CB -0.382 28.394 28.738 0.064 0.000 0.898 384 Q HN 0.475 nan 8.270 nan 0.000 0.426 385 L N -0.455 120.858 121.223 0.149 0.000 2.017 385 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 385 L C 2.386 179.377 176.870 0.202 0.000 1.073 385 L CA 1.136 56.102 54.840 0.211 0.000 0.745 385 L CB -0.870 41.380 42.059 0.318 0.000 0.894 385 L HN 0.325 nan 8.230 nan 0.000 0.432 386 A N 0.441 123.339 122.820 0.129 0.000 1.883 386 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 386 A C 2.119 179.448 177.584 -0.425 0.000 1.186 386 A CA 1.593 53.436 52.037 -0.324 0.000 0.624 386 A CB -0.535 18.340 19.000 -0.210 0.000 0.822 386 A HN 0.305 nan 8.150 nan 0.000 0.444 387 I N -0.061 120.374 120.570 -0.226 0.000 2.315 387 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 387 I C 2.275 178.243 176.117 -0.249 0.000 1.117 387 I CA 1.424 62.567 61.300 -0.261 0.000 1.404 387 I CB -1.740 36.187 38.000 -0.122 0.000 1.071 387 I HN 0.462 nan 8.210 nan 0.000 0.419 388 E N -0.114 119.989 120.200 -0.161 0.000 2.077 388 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 388 E C 2.231 178.697 176.600 -0.225 0.000 0.989 388 E CA 0.969 57.273 56.400 -0.160 0.000 0.800 388 E CB -0.084 29.549 29.700 -0.112 0.000 0.746 388 E HN 0.544 nan 8.360 nan 0.000 0.452 389 H N -0.061 118.900 119.070 -0.181 0.000 2.389 389 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 389 H C 2.279 177.404 175.328 -0.339 0.000 1.081 389 H CA 0.948 56.900 56.048 -0.161 0.000 1.345 389 H CB -0.022 29.739 29.762 -0.002 0.000 1.393 389 H HN 0.126 nan 8.280 nan 0.000 0.520 390 L N 1.088 121.975 121.223 -0.560 0.000 2.042 390 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 390 L C 2.038 178.707 176.870 -0.335 0.000 1.076 390 L CA 1.452 55.874 54.840 -0.697 0.000 0.749 390 L CB -0.719 40.757 42.059 -0.972 0.000 0.893 390 L HN 0.158 nan 8.230 nan 0.000 0.432 391 L N -0.245 120.827 121.223 -0.251 0.000 2.610 391 L HA 0.152 4.492 4.340 -0.001 0.000 0.232 391 L C 1.287 178.085 176.870 -0.120 0.000 1.149 391 L CA 0.515 55.257 54.840 -0.163 0.000 0.872 391 L CB -1.110 40.862 42.059 -0.145 0.000 0.992 391 L HN 0.596 nan 8.230 nan 0.000 0.447 392 G N 0.050 108.782 108.800 -0.112 0.000 2.295 392 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.287 392 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.287 392 G C 0.809 175.662 174.900 -0.079 0.000 1.055 392 G CA 0.625 45.683 45.100 -0.070 0.000 0.922 392 G HN 0.349 nan 8.290 nan 0.000 0.503 393 S N -1.011 114.620 115.700 -0.115 0.000 2.497 393 S HA 0.320 4.790 4.470 -0.001 0.000 0.221 393 S C 1.329 175.846 174.600 -0.138 0.000 1.037 393 S CA 1.208 59.340 58.200 -0.113 0.000 0.920 393 S CB 0.181 63.304 63.200 -0.129 0.000 0.800 393 S HN 1.132 nan 8.310 nan 0.000 0.505 394 R N 0.000 120.360 120.500 -0.233 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 394 R CA 0.000 55.936 56.100 -0.273 0.000 0.921 394 R CB 0.000 30.098 30.300 -0.337 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535