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 1xll_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 0.000 176.159 176.094 0.108 0.000 1.182 2 V CA 0.000 62.363 62.300 0.105 0.000 1.235 2 V CB 0.000 31.895 31.823 0.119 0.000 1.184 3 Q N 4.789 124.662 119.800 0.121 0.000 2.274 3 Q HA 0.887 5.227 4.340 -0.000 0.000 0.268 3 Q C -2.930 173.168 176.000 0.163 0.000 1.015 3 Q CA -1.430 54.447 55.803 0.122 0.000 0.775 3 Q CB 2.142 30.934 28.738 0.089 0.000 1.256 3 Q HN 0.879 nan 8.270 nan 0.000 0.442 4 P HA 0.381 nan 4.420 nan 0.000 0.271 4 P C -0.316 177.112 177.300 0.214 0.000 1.216 4 P CA 0.253 63.534 63.100 0.301 0.000 0.776 4 P CB 1.208 33.149 31.700 0.401 0.000 0.881 5 T N -1.736 112.928 114.554 0.184 0.000 2.906 5 T HA 0.431 4.780 4.350 -0.000 0.000 0.295 5 T C -2.195 172.588 174.700 0.139 0.000 1.075 5 T CA -2.216 59.965 62.100 0.135 0.000 1.005 5 T CB 1.403 70.326 68.868 0.090 0.000 1.136 5 T HN 0.022 nan 8.240 nan 0.000 0.498 6 P HA -0.084 nan 4.420 nan 0.000 0.219 6 P C 1.480 178.869 177.300 0.149 0.000 1.144 6 P CA 1.305 64.536 63.100 0.219 0.000 0.806 6 P CB -0.350 31.488 31.700 0.229 0.000 0.771 7 A N -0.247 122.622 122.820 0.082 0.000 2.070 7 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 7 A C 1.924 179.447 177.584 -0.102 0.000 1.159 7 A CA 1.645 53.697 52.037 0.024 0.000 0.656 7 A CB -0.943 18.056 19.000 -0.001 0.000 0.800 7 A HN 0.104 nan 8.150 nan 0.000 0.453 8 D N -1.551 118.742 120.400 -0.179 0.000 2.194 8 D HA -0.034 4.606 4.640 -0.000 0.000 0.204 8 D C -0.054 175.849 176.300 -0.661 0.000 0.964 8 D CA 1.053 54.743 54.000 -0.517 0.000 0.846 8 D CB -0.239 40.203 40.800 -0.596 0.000 0.962 8 D HN 0.569 nan 8.370 nan 0.000 0.490 9 H N -1.626 117.057 119.070 -0.646 0.000 2.886 9 H HA -0.166 4.390 4.556 -0.000 0.000 0.294 9 H C -0.761 174.375 175.328 -0.320 0.000 1.246 9 H CA -0.179 55.492 56.048 -0.627 0.000 1.142 9 H CB -2.499 26.853 29.762 -0.684 0.000 1.358 9 H HN 0.024 nan 8.280 nan 0.000 0.406 10 F N 0.762 120.760 119.950 0.079 0.000 2.467 10 F HA 0.395 4.922 4.527 -0.000 0.000 0.362 10 F C 1.349 177.247 175.800 0.163 0.000 1.090 10 F CA 0.129 58.169 58.000 0.066 0.000 1.202 10 F CB 0.849 39.990 39.000 0.236 0.000 1.113 10 F HN 0.170 nan 8.300 nan 0.000 0.541 11 T N 0.540 115.223 114.554 0.215 0.000 2.908 11 T HA 0.820 5.169 4.350 -0.000 0.000 0.290 11 T C -1.012 173.717 174.700 0.049 0.000 1.034 11 T CA -0.761 61.505 62.100 0.276 0.000 1.010 11 T CB 1.545 70.610 68.868 0.328 0.000 1.068 11 T HN 0.187 nan 8.240 nan 0.000 0.481 12 F N -0.110 120.012 119.950 0.287 0.000 2.588 12 F HA 0.701 5.227 4.527 -0.001 0.000 0.310 12 F C 0.749 176.569 175.800 0.033 0.000 1.082 12 F CA -0.769 57.298 58.000 0.112 0.000 0.929 12 F CB 2.395 41.481 39.000 0.144 0.000 1.254 12 F HN 1.042 nan 8.300 nan 0.000 0.455 13 G N 1.113 109.813 108.800 -0.168 0.000 2.451 13 G HA2 0.413 4.373 3.960 -0.000 0.000 0.303 13 G HA3 0.413 4.373 3.960 -0.000 0.000 0.303 13 G C 0.310 175.022 174.900 -0.313 0.000 1.166 13 G CA -0.464 44.240 45.100 -0.659 0.000 0.884 13 G HN 0.698 nan 8.290 nan 0.000 0.514 14 L N 0.925 122.189 121.223 0.068 0.000 2.141 14 L HA 0.034 4.373 4.340 -0.000 0.000 0.209 14 L C 2.380 179.385 176.870 0.226 0.000 1.094 14 L CA 1.773 56.758 54.840 0.242 0.000 0.763 14 L CB -0.698 41.596 42.059 0.392 0.000 0.908 14 L HN 0.858 nan 8.230 nan 0.000 0.437 15 W N -0.746 120.719 121.300 0.276 0.000 2.519 15 W HA -0.009 4.651 4.660 -0.001 0.000 0.266 15 W C 2.164 178.794 176.519 0.185 0.000 1.253 15 W CA 1.385 58.886 57.345 0.260 0.000 1.274 15 W CB -1.579 28.093 29.460 0.353 0.000 1.114 15 W HN 0.249 nan 8.180 nan 0.000 0.596 16 T N 0.012 114.270 114.554 -0.493 0.000 2.684 16 T HA -0.206 4.144 4.350 -0.000 0.000 0.253 16 T C 1.890 176.407 174.700 -0.305 0.000 1.057 16 T CA 2.441 64.273 62.100 -0.446 0.000 1.162 16 T CB -1.224 67.360 68.868 -0.474 0.000 0.868 16 T HN 0.368 nan 8.240 nan 0.000 0.409 17 V N 0.137 119.943 119.914 -0.180 0.000 2.759 17 V HA 0.296 4.416 4.120 -0.000 0.000 0.256 17 V C 2.619 178.641 176.094 -0.119 0.000 1.080 17 V CA 1.478 63.651 62.300 -0.212 0.000 1.101 17 V CB -1.611 30.082 31.823 -0.216 0.000 0.698 17 V HN 0.628 nan 8.190 nan 0.000 0.477 18 G N -1.141 107.684 108.800 0.042 0.000 2.985 18 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.209 18 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.209 18 G C 0.274 175.261 174.900 0.145 0.000 1.165 18 G CA -0.327 44.849 45.100 0.127 0.000 0.776 18 G HN 0.667 nan 8.290 nan 0.000 0.541 19 W N 1.555 122.823 121.300 -0.053 0.000 2.489 19 W HA 0.327 4.986 4.660 -0.001 0.000 0.327 19 W C 1.017 177.488 176.519 -0.079 0.000 1.436 19 W CA -0.102 57.224 57.345 -0.032 0.000 1.315 19 W CB 0.792 30.211 29.460 -0.068 0.000 1.373 19 W HN -0.132 nan 8.180 nan 0.000 0.557 20 T N 4.539 118.768 114.554 -0.541 0.000 3.113 20 T HA 0.135 4.485 4.350 -0.000 0.000 0.256 20 T C 1.488 175.664 174.700 -0.874 0.000 1.131 20 T CA 1.454 63.222 62.100 -0.552 0.000 1.074 20 T CB -0.401 68.331 68.868 -0.228 0.000 0.944 20 T HN 0.983 nan 8.240 nan 0.000 0.516 21 G N 0.774 108.476 108.800 -1.830 0.000 2.218 21 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 21 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 21 G C 0.320 174.765 174.900 -0.759 0.000 0.994 21 G CA -0.136 44.036 45.100 -1.548 0.000 0.637 21 G HN 0.822 nan 8.290 nan 0.000 0.505 22 A N 1.087 123.631 122.820 -0.460 0.000 2.524 22 A HA 0.526 4.845 4.320 -0.000 0.000 0.250 22 A C 0.566 178.258 177.584 0.180 0.000 1.078 22 A CA 1.257 53.246 52.037 -0.080 0.000 0.761 22 A CB 0.051 19.024 19.000 -0.045 0.000 1.012 22 A HN 1.050 nan 8.150 nan 0.000 0.500 23 D N 1.883 122.369 120.400 0.142 0.000 2.727 23 D HA 0.561 5.201 4.640 -0.000 0.000 0.264 23 D C -2.291 174.037 176.300 0.047 0.000 1.101 23 D CA -1.371 52.746 54.000 0.196 0.000 1.122 23 D CB -0.245 40.711 40.800 0.260 0.000 1.390 23 D HN 0.138 nan 8.370 nan 0.000 0.606 24 P HA 0.100 nan 4.420 nan 0.000 0.221 24 P C 0.525 177.490 177.300 -0.559 0.000 1.150 24 P CA 0.910 63.835 63.100 -0.291 0.000 0.800 24 P CB -0.016 31.475 31.700 -0.349 0.000 0.787 25 F N -1.036 118.901 119.950 -0.021 0.000 2.664 25 F HA 0.466 4.993 4.527 -0.000 0.000 0.303 25 F C 1.335 177.124 175.800 -0.018 0.000 1.092 25 F CA 0.030 58.016 58.000 -0.024 0.000 1.305 25 F CB 0.360 39.337 39.000 -0.038 0.000 1.054 25 F HN -0.130 nan 8.300 nan 0.000 0.565 26 G N -0.341 108.505 108.800 0.078 0.000 2.646 26 G HA2 0.486 4.445 3.960 -0.000 0.000 0.291 26 G HA3 0.486 4.445 3.960 -0.000 0.000 0.291 26 G C -1.227 173.671 174.900 -0.003 0.000 1.445 26 G CA -0.585 44.538 45.100 0.038 0.000 0.814 26 G HN -0.011 nan 8.290 nan 0.000 0.495 27 V N -0.990 118.910 119.914 -0.023 0.000 3.214 27 V HA 0.811 4.931 4.120 -0.000 0.000 0.306 27 V C 1.168 177.206 176.094 -0.093 0.000 1.078 27 V CA -0.198 62.073 62.300 -0.049 0.000 1.077 27 V CB 0.803 32.602 31.823 -0.039 0.000 1.121 27 V HN 2.003 nan 8.190 nan 0.000 0.468 28 A N 1.579 124.327 122.820 -0.121 0.000 2.520 28 A HA 0.417 4.737 4.320 -0.000 0.000 0.235 28 A C 1.223 178.703 177.584 -0.174 0.000 1.065 28 A CA 0.558 52.476 52.037 -0.199 0.000 0.764 28 A CB -0.125 18.777 19.000 -0.162 0.000 1.002 28 A HN 1.679 nan 8.150 nan 0.000 0.502 29 T N -0.573 113.844 114.554 -0.229 0.000 3.010 29 T HA 0.308 4.658 4.350 -0.000 0.000 0.257 29 T C 0.654 175.269 174.700 -0.142 0.000 1.020 29 T CA -0.000 62.003 62.100 -0.160 0.000 0.938 29 T CB 0.052 68.825 68.868 -0.158 0.000 1.049 29 T HN 0.650 nan 8.240 nan 0.000 0.522 30 R N 0.600 120.995 120.500 -0.175 0.000 2.807 30 R HA 0.728 5.068 4.340 -0.000 0.000 0.276 30 R C -0.285 176.015 176.300 -0.001 0.000 0.979 30 R CA -0.821 55.221 56.100 -0.097 0.000 0.928 30 R CB 1.394 31.530 30.300 -0.274 0.000 1.191 30 R HN 0.254 nan 8.270 nan 0.000 0.471 31 K N 1.186 121.668 120.400 0.137 0.000 2.168 31 K HA 0.152 4.472 4.320 -0.000 0.000 0.258 31 K C -0.027 176.660 176.600 0.144 0.000 1.010 31 K CA -0.285 56.066 56.287 0.108 0.000 0.929 31 K CB -0.020 32.531 32.500 0.084 0.000 0.998 31 K HN 0.679 nan 8.250 nan 0.000 0.479 32 N N -0.304 118.447 118.700 0.084 0.000 2.441 32 N HA 0.253 4.993 4.740 -0.000 0.000 0.251 32 N C -0.338 175.246 175.510 0.123 0.000 1.242 32 N CA -0.235 52.873 53.050 0.097 0.000 0.898 32 N CB 0.417 38.944 38.487 0.068 0.000 1.100 32 N HN 0.558 nan 8.380 nan 0.000 0.443 33 L N 1.821 123.141 121.223 0.161 0.000 2.292 33 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 33 L C -0.355 176.592 176.870 0.129 0.000 1.065 33 L CA -0.428 54.511 54.840 0.165 0.000 0.806 33 L CB 0.829 43.047 42.059 0.264 0.000 1.175 33 L HN 0.495 nan 8.230 nan 0.000 0.431 34 D N 6.160 126.618 120.400 0.097 0.000 2.351 34 D HA 0.161 4.801 4.640 -0.000 0.000 0.251 34 D C -1.911 174.475 176.300 0.143 0.000 1.137 34 D CA -1.795 52.262 54.000 0.095 0.000 0.879 34 D CB 1.910 42.748 40.800 0.062 0.000 1.181 34 D HN 0.376 nan 8.370 nan 0.000 0.448 35 P HA -0.141 nan 4.420 nan 0.000 0.215 35 P C 1.647 179.100 177.300 0.254 0.000 1.153 35 P CA 0.536 63.768 63.100 0.220 0.000 0.853 35 P CB 0.284 32.103 31.700 0.198 0.000 0.788 36 V N 0.351 120.389 119.914 0.206 0.000 2.287 36 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 36 V C 2.502 178.726 176.094 0.217 0.000 1.053 36 V CA 2.099 64.515 62.300 0.194 0.000 1.027 36 V CB -1.157 30.753 31.823 0.145 0.000 0.646 36 V HN 0.210 nan 8.190 nan 0.000 0.447 37 E N -0.174 120.111 120.200 0.141 0.000 2.110 37 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 37 E C 2.251 178.927 176.600 0.126 0.000 0.988 37 E CA 1.242 57.699 56.400 0.095 0.000 0.804 37 E CB -0.201 29.529 29.700 0.050 0.000 0.745 37 E HN 0.587 nan 8.360 nan 0.000 0.458 38 A N 0.417 123.367 122.820 0.215 0.000 1.877 38 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 38 A C 2.395 180.077 177.584 0.164 0.000 1.186 38 A CA 1.597 53.807 52.037 0.288 0.000 0.620 38 A CB -0.757 18.435 19.000 0.320 0.000 0.822 38 A HN 0.210 nan 8.150 nan 0.000 0.443 39 V N -0.441 119.547 119.914 0.123 0.000 2.255 39 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 39 V C 2.386 178.418 176.094 -0.103 0.000 1.051 39 V CA 2.590 64.885 62.300 -0.007 0.000 1.018 39 V CB -1.229 30.521 31.823 -0.123 0.000 0.641 39 V HN 0.724 nan 8.190 nan 0.000 0.445 40 H N -0.215 118.809 119.070 -0.077 0.000 2.326 40 H HA -0.119 4.436 4.556 -0.000 0.000 0.301 40 H C 2.346 177.564 175.328 -0.183 0.000 1.081 40 H CA 1.889 57.867 56.048 -0.116 0.000 1.334 40 H CB -0.110 29.585 29.762 -0.111 0.000 1.385 40 H HN 0.237 nan 8.280 nan 0.000 0.504 41 K N 0.433 120.726 120.400 -0.179 0.000 2.032 41 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 41 K C 1.986 178.379 176.600 -0.346 0.000 1.048 41 K CA 0.984 56.981 56.287 -0.484 0.000 0.927 41 K CB -0.216 31.581 32.500 -1.172 0.000 0.712 41 K HN 0.177 nan 8.250 nan 0.000 0.441 42 L N -0.439 120.678 121.223 -0.176 0.000 2.093 42 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 42 L C 2.408 179.263 176.870 -0.024 0.000 1.085 42 L CA 1.156 55.957 54.840 -0.065 0.000 0.755 42 L CB -0.565 41.509 42.059 0.026 0.000 0.904 42 L HN 0.240 nan 8.230 nan 0.000 0.435 43 A N 0.974 123.767 122.820 -0.046 0.000 1.877 43 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 43 A C 2.102 179.670 177.584 -0.027 0.000 1.186 43 A CA 1.821 53.836 52.037 -0.037 0.000 0.620 43 A CB -0.496 18.447 19.000 -0.094 0.000 0.822 43 A HN 0.593 nan 8.150 nan 0.000 0.443 44 E N 0.383 120.547 120.200 -0.059 0.000 2.268 44 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 44 E C 1.642 178.224 176.600 -0.031 0.000 0.995 44 E CA 0.958 57.328 56.400 -0.049 0.000 0.836 44 E CB -0.396 29.260 29.700 -0.075 0.000 0.763 44 E HN 0.629 nan 8.360 nan 0.000 0.491 45 L N -0.176 121.030 121.223 -0.029 0.000 2.240 45 L HA 0.126 4.466 4.340 -0.000 0.000 0.211 45 L C 1.623 178.540 176.870 0.078 0.000 1.106 45 L CA 0.849 55.695 54.840 0.011 0.000 0.793 45 L CB -0.149 41.902 42.059 -0.013 0.000 0.927 45 L HN 0.494 nan 8.230 nan 0.000 0.446 46 G N -0.829 108.037 108.800 0.109 0.000 2.234 46 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.153 46 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.153 46 G C 0.319 175.377 174.900 0.264 0.000 1.013 46 G CA -0.229 44.976 45.100 0.176 0.000 0.712 46 G HN 0.394 nan 8.290 nan 0.000 0.491 47 A N -0.369 122.607 122.820 0.261 0.000 2.466 47 A HA 0.562 4.881 4.320 -0.000 0.000 0.238 47 A C 0.746 178.497 177.584 0.280 0.000 1.074 47 A CA 1.078 53.337 52.037 0.370 0.000 0.774 47 A CB 0.379 19.627 19.000 0.413 0.000 1.015 47 A HN 1.257 nan 8.150 nan 0.000 0.498 48 Y N 1.565 121.972 120.300 0.178 0.000 2.301 48 Y HA 0.423 4.972 4.550 -0.000 0.000 0.295 48 Y C 1.042 176.967 175.900 0.042 0.000 1.126 48 Y CA 1.147 59.270 58.100 0.038 0.000 1.154 48 Y CB -0.126 38.279 38.460 -0.093 0.000 1.075 48 Y HN 0.824 nan 8.280 nan 0.000 0.534 49 G N 0.026 108.865 108.800 0.065 0.000 2.687 49 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 49 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 49 G C -2.128 172.886 174.900 0.189 0.000 1.420 49 G CA -0.657 44.422 45.100 -0.035 0.000 0.796 49 G HN 0.185 nan 8.290 nan 0.000 0.485 50 I N 0.256 120.940 120.570 0.189 0.000 2.740 50 I HA 0.785 4.955 4.170 -0.000 0.000 0.303 50 I C -0.061 176.263 176.117 0.345 0.000 1.044 50 I CA -0.732 60.756 61.300 0.313 0.000 1.064 50 I CB 2.520 40.720 38.000 0.333 0.000 1.249 50 I HN 0.820 nan 8.210 nan 0.000 0.433 51 T N 2.609 117.387 114.554 0.375 0.000 2.896 51 T HA 0.757 5.107 4.350 -0.000 0.000 0.297 51 T C -0.845 174.145 174.700 0.483 0.000 1.108 51 T CA -0.577 61.696 62.100 0.289 0.000 1.004 51 T CB 1.993 70.952 68.868 0.150 0.000 1.159 51 T HN 0.558 nan 8.240 nan 0.000 0.499 52 F N -1.690 118.454 119.950 0.324 0.000 2.779 52 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 52 F C -1.318 174.524 175.800 0.070 0.000 1.164 52 F CA -1.492 56.729 58.000 0.369 0.000 0.924 52 F CB 0.643 39.755 39.000 0.187 0.000 1.348 52 F HN 0.741 nan 8.300 nan 0.000 0.467 53 H N 0.914 120.176 119.070 0.320 0.000 2.479 53 H HA 0.258 4.814 4.556 -0.000 0.000 0.335 53 H C 0.337 175.844 175.328 0.298 0.000 1.142 53 H CA 0.219 56.313 56.048 0.075 0.000 1.234 53 H CB 1.331 31.080 29.762 -0.023 0.000 1.503 53 H HN 0.696 nan 8.280 nan 0.000 0.510 54 D N 1.703 122.289 120.400 0.311 0.000 2.160 54 D HA -0.274 4.365 4.640 -0.000 0.000 0.189 54 D C 0.514 176.954 176.300 0.235 0.000 1.003 54 D CA 1.861 56.037 54.000 0.294 0.000 0.846 54 D CB -0.500 40.407 40.800 0.177 0.000 0.949 54 D HN 0.654 nan 8.370 nan 0.000 0.446 55 N N 0.256 119.067 118.700 0.185 0.000 2.521 55 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 55 N C 0.762 176.368 175.510 0.160 0.000 1.146 55 N CA 0.492 53.633 53.050 0.153 0.000 0.893 55 N CB 0.184 38.765 38.487 0.157 0.000 0.975 55 N HN 0.188 nan 8.380 nan 0.000 0.451 56 D N 0.563 121.103 120.400 0.234 0.000 2.117 56 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 56 D C 1.732 178.100 176.300 0.112 0.000 0.982 56 D CA 0.753 54.910 54.000 0.260 0.000 0.828 56 D CB 0.008 41.079 40.800 0.452 0.000 0.967 56 D HN 0.179 nan 8.370 nan 0.000 0.464 57 L N 0.061 121.280 121.223 -0.007 0.000 2.116 57 L HA 0.210 4.549 4.340 -0.000 0.000 0.200 57 L C 0.528 177.341 176.870 -0.096 0.000 1.084 57 L CA 0.909 55.631 54.840 -0.195 0.000 0.766 57 L CB 0.068 41.764 42.059 -0.604 0.000 0.930 57 L HN -0.155 nan 8.230 nan 0.000 0.453 58 I N 1.146 121.692 120.570 -0.040 0.000 2.328 58 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 58 I C -2.130 174.023 176.117 0.061 0.000 1.012 58 I CA -2.055 59.246 61.300 0.003 0.000 1.195 58 I CB 1.113 39.111 38.000 -0.003 0.000 1.350 58 I HN 0.054 nan 8.210 nan 0.000 0.464 59 P HA -0.071 nan 4.420 nan 0.000 0.267 59 P C 0.550 177.947 177.300 0.163 0.000 1.201 59 P CA 0.057 63.230 63.100 0.123 0.000 0.775 59 P CB 0.560 32.321 31.700 0.101 0.000 0.854 60 F N 2.961 122.952 119.950 0.068 0.000 2.095 60 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 60 F C 1.539 177.378 175.800 0.065 0.000 1.104 60 F CA 2.256 60.305 58.000 0.082 0.000 1.232 60 F CB -0.201 38.872 39.000 0.122 0.000 0.987 60 F HN 0.315 nan 8.300 nan 0.000 0.475 61 D N 0.353 120.926 120.400 0.288 0.000 2.340 61 D HA 0.137 4.777 4.640 -0.000 0.000 0.220 61 D C 0.682 177.026 176.300 0.073 0.000 1.039 61 D CA 0.428 54.530 54.000 0.171 0.000 0.866 61 D CB -1.028 39.897 40.800 0.208 0.000 0.913 61 D HN 0.250 nan 8.370 nan 0.000 0.523 62 A N 1.088 123.939 122.820 0.052 0.000 2.546 62 A HA 0.394 4.713 4.320 -0.000 0.000 0.243 62 A C 1.083 178.671 177.584 0.007 0.000 1.063 62 A CA 0.198 52.253 52.037 0.029 0.000 0.757 62 A CB -0.231 18.782 19.000 0.021 0.000 0.991 62 A HN 0.393 nan 8.150 nan 0.000 0.503 63 T N -0.298 114.262 114.554 0.010 0.000 2.732 63 T HA 0.506 4.855 4.350 -0.000 0.000 0.287 63 T C 1.353 176.053 174.700 -0.001 0.000 0.993 63 T CA 0.489 62.590 62.100 0.002 0.000 0.966 63 T CB 0.547 69.420 68.868 0.008 0.000 1.047 63 T HN 0.989 nan 8.240 nan 0.000 0.527 64 E N -0.008 120.191 120.200 -0.002 0.000 2.150 64 E HA 0.102 4.451 4.350 -0.000 0.000 0.193 64 E C 2.404 179.009 176.600 0.008 0.000 0.985 64 E CA 1.573 57.974 56.400 0.001 0.000 0.814 64 E CB -1.212 28.488 29.700 0.001 0.000 0.752 64 E HN 0.917 nan 8.360 nan 0.000 0.466 65 A N 1.026 123.852 122.820 0.010 0.000 1.832 65 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 65 A C 2.206 179.798 177.584 0.015 0.000 1.200 65 A CA 1.704 53.749 52.037 0.013 0.000 0.610 65 A CB -0.456 18.551 19.000 0.012 0.000 0.842 65 A HN 0.543 nan 8.150 nan 0.000 0.444 66 E N -0.743 119.466 120.200 0.014 0.000 2.086 66 E HA -0.312 4.038 4.350 -0.000 0.000 0.205 66 E C 2.272 178.881 176.600 0.015 0.000 1.027 66 E CA 1.800 58.210 56.400 0.016 0.000 0.830 66 E CB -0.256 29.454 29.700 0.018 0.000 0.751 66 E HN 0.613 nan 8.360 nan 0.000 0.456 67 R N 1.177 121.683 120.500 0.011 0.000 2.083 67 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 67 R C 2.119 178.428 176.300 0.016 0.000 1.137 67 R CA 1.947 58.052 56.100 0.009 0.000 0.951 67 R CB -0.097 30.206 30.300 0.005 0.000 0.851 67 R HN 0.050 nan 8.270 nan 0.000 0.434 68 E N 0.261 120.474 120.200 0.020 0.000 2.077 68 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 68 E C 1.785 178.404 176.600 0.032 0.000 0.989 68 E CA 1.368 57.785 56.400 0.028 0.000 0.800 68 E CB 0.044 29.759 29.700 0.025 0.000 0.746 68 E HN 0.174 nan 8.360 nan 0.000 0.452 69 K N 0.531 120.948 120.400 0.028 0.000 2.001 69 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 69 K C 2.103 178.727 176.600 0.040 0.000 1.048 69 K CA 1.325 57.631 56.287 0.031 0.000 0.932 69 K CB -0.347 32.169 32.500 0.026 0.000 0.715 69 K HN 0.177 nan 8.250 nan 0.000 0.437 70 I N 1.575 122.163 120.570 0.031 0.000 2.118 70 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 70 I C 2.469 178.617 176.117 0.052 0.000 1.070 70 I CA 1.320 62.636 61.300 0.028 0.000 1.327 70 I CB -0.317 37.679 38.000 -0.008 0.000 1.034 70 I HN 0.164 nan 8.210 nan 0.000 0.405 71 L N 0.310 121.561 121.223 0.046 0.000 2.083 71 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 71 L C 2.644 179.587 176.870 0.121 0.000 1.083 71 L CA 1.494 56.387 54.840 0.089 0.000 0.752 71 L CB -1.036 41.065 42.059 0.070 0.000 0.899 71 L HN 0.363 nan 8.230 nan 0.000 0.433 72 G N -0.624 108.225 108.800 0.082 0.000 2.408 72 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 72 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 72 G C 1.133 176.075 174.900 0.071 0.000 1.150 72 G CA 0.605 45.745 45.100 0.066 0.000 0.776 72 G HN 0.282 nan 8.290 nan 0.000 0.542 73 D N 0.036 120.487 120.400 0.086 0.000 2.097 73 D HA -0.089 4.550 4.640 -0.000 0.000 0.197 73 D C 1.957 178.331 176.300 0.124 0.000 0.984 73 D CA 0.542 54.597 54.000 0.093 0.000 0.826 73 D CB -0.357 40.498 40.800 0.092 0.000 0.973 73 D HN 0.302 nan 8.370 nan 0.000 0.460 74 F N 1.619 121.562 119.950 -0.012 0.000 2.146 74 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 74 F C 1.883 177.674 175.800 -0.015 0.000 1.096 74 F CA 1.270 59.254 58.000 -0.027 0.000 1.275 74 F CB -0.294 38.656 39.000 -0.084 0.000 1.008 74 F HN -0.112 nan 8.300 nan 0.000 0.480 75 N N -0.428 118.282 118.700 0.016 0.000 2.244 75 N HA -0.229 4.511 4.740 -0.000 0.000 0.183 75 N C 1.724 177.179 175.510 -0.091 0.000 1.016 75 N CA 0.845 53.861 53.050 -0.056 0.000 0.866 75 N CB -0.166 38.348 38.487 0.044 0.000 0.980 75 N HN 0.302 nan 8.380 nan 0.000 0.430 76 Q N 1.460 121.231 119.800 -0.048 0.000 1.993 76 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 76 Q C 2.025 177.982 176.000 -0.072 0.000 0.984 76 Q CA 2.035 57.819 55.803 -0.032 0.000 0.837 76 Q CB -0.536 28.209 28.738 0.011 0.000 0.902 76 Q HN 0.328 nan 8.270 nan 0.000 0.423 77 A N 0.353 123.116 122.820 -0.095 0.000 1.903 77 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 77 A C 2.217 179.598 177.584 -0.337 0.000 1.191 77 A CA 1.858 53.791 52.037 -0.174 0.000 0.638 77 A CB -1.066 17.854 19.000 -0.133 0.000 0.823 77 A HN 0.486 nan 8.150 nan 0.000 0.451 78 L N -0.890 120.112 121.223 -0.368 0.000 2.017 78 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 78 L C 3.249 179.990 176.870 -0.215 0.000 1.073 78 L CA 1.991 56.627 54.840 -0.340 0.000 0.745 78 L CB -0.682 41.150 42.059 -0.378 0.000 0.894 78 L HN 0.561 nan 8.230 nan 0.000 0.432 79 K N -0.236 120.069 120.400 -0.158 0.000 2.025 79 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 79 K C 1.726 178.269 176.600 -0.095 0.000 1.049 79 K CA 1.900 58.126 56.287 -0.101 0.000 0.933 79 K CB -1.067 31.395 32.500 -0.063 0.000 0.714 79 K HN 0.299 nan 8.250 nan 0.000 0.438 80 D N 0.383 120.725 120.400 -0.096 0.000 2.116 80 D HA -0.148 4.491 4.640 -0.000 0.000 0.193 80 D C 2.212 178.444 176.300 -0.113 0.000 0.998 80 D CA 2.681 56.640 54.000 -0.069 0.000 0.836 80 D CB -0.460 40.341 40.800 0.001 0.000 0.951 80 D HN 0.676 nan 8.370 nan 0.000 0.449 81 T N -3.746 110.681 114.554 -0.211 0.000 3.051 81 T HA 0.299 4.649 4.350 -0.000 0.000 0.255 81 T C 1.692 176.306 174.700 -0.144 0.000 1.085 81 T CA 1.031 63.010 62.100 -0.203 0.000 1.109 81 T CB 0.508 69.178 68.868 -0.329 0.000 0.921 81 T HN 0.257 nan 8.240 nan 0.000 0.488 82 G N 0.903 109.616 108.800 -0.145 0.000 2.157 82 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.248 82 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.248 82 G C -0.195 174.609 174.900 -0.161 0.000 0.979 82 G CA 0.006 45.032 45.100 -0.124 0.000 0.650 82 G HN 0.601 nan 8.290 nan 0.000 0.529 83 L N 0.600 121.711 121.223 -0.187 0.000 2.453 83 L HA 0.601 4.941 4.340 -0.000 0.000 0.272 83 L C 0.717 177.450 176.870 -0.229 0.000 1.182 83 L CA -0.046 54.669 54.840 -0.209 0.000 0.858 83 L CB 0.995 42.956 42.059 -0.163 0.000 1.120 83 L HN 0.308 nan 8.230 nan 0.000 0.474 84 K N 2.703 122.910 120.400 -0.322 0.000 2.087 84 K HA 0.486 4.805 4.320 -0.000 0.000 0.255 84 K C -1.218 175.306 176.600 -0.127 0.000 0.988 84 K CA -0.386 55.735 56.287 -0.277 0.000 0.915 84 K CB 1.434 33.598 32.500 -0.561 0.000 1.043 84 K HN 0.237 nan 8.250 nan 0.000 0.457 85 V N 6.102 126.008 119.914 -0.014 0.000 2.235 85 V HA 0.278 4.398 4.120 -0.000 0.000 0.266 85 V C -1.907 174.216 176.094 0.048 0.000 1.055 85 V CA -1.267 61.092 62.300 0.098 0.000 0.844 85 V CB 1.080 33.048 31.823 0.241 0.000 1.097 85 V HN 0.807 nan 8.190 nan 0.000 0.453 86 P HA 0.075 nan 4.420 nan 0.000 0.231 86 P C 0.204 177.506 177.300 0.003 0.000 1.168 86 P CA 0.702 63.837 63.100 0.058 0.000 0.779 86 P CB 0.507 32.292 31.700 0.141 0.000 0.844 87 M N -0.213 119.342 119.600 -0.074 0.000 2.470 87 M HA 0.388 4.868 4.480 -0.000 0.000 0.285 87 M C -2.258 173.876 176.300 -0.276 0.000 1.213 87 M CA -0.990 54.180 55.300 -0.217 0.000 0.901 87 M CB 2.561 34.897 32.600 -0.441 0.000 1.718 87 M HN -0.418 nan 8.290 nan 0.000 0.469 88 V N 2.266 121.967 119.914 -0.356 0.000 2.760 88 V HA 0.775 4.895 4.120 -0.000 0.000 0.309 88 V C -0.440 175.282 176.094 -0.620 0.000 1.077 88 V CA -0.405 61.581 62.300 -0.524 0.000 0.910 88 V CB 2.232 33.810 31.823 -0.408 0.000 1.008 88 V HN 0.988 nan 8.190 nan 0.000 0.424 89 T N 2.138 116.319 114.554 -0.621 0.000 2.887 89 T HA 0.671 5.020 4.350 -0.000 0.000 0.292 89 T C -0.625 173.869 174.700 -0.345 0.000 1.087 89 T CA -0.231 61.474 62.100 -0.658 0.000 1.009 89 T CB 2.023 70.536 68.868 -0.591 0.000 1.203 89 T HN 0.748 nan 8.240 nan 0.000 0.518 90 T N 3.117 117.555 114.554 -0.193 0.000 2.855 90 T HA 0.450 4.799 4.350 -0.000 0.000 0.281 90 T C -0.268 174.424 174.700 -0.013 0.000 1.007 90 T CA -0.824 61.258 62.100 -0.030 0.000 1.009 90 T CB 1.005 69.870 68.868 -0.005 0.000 0.983 90 T HN 0.541 nan 8.240 nan 0.000 0.455 91 N N 2.701 121.293 118.700 -0.180 0.000 2.469 91 N HA 0.180 4.920 4.740 -0.000 0.000 0.239 91 N C -0.355 174.699 175.510 -0.760 0.000 1.053 91 N CA -0.395 52.239 53.050 -0.694 0.000 0.937 91 N CB 0.083 38.156 38.487 -0.690 0.000 1.163 91 N HN 0.587 nan 8.380 nan 0.000 0.509 92 L N 4.300 124.999 121.223 -0.872 0.000 3.062 92 L HA 0.268 4.607 4.340 -0.000 0.000 0.255 92 L C 0.051 176.452 176.870 -0.780 0.000 1.274 92 L CA -0.111 54.011 54.840 -1.196 0.000 1.047 92 L CB -0.352 41.182 42.059 -0.875 0.000 1.402 92 L HN 0.487 nan 8.230 nan 0.000 0.550 93 F N -5.051 114.722 119.950 -0.295 0.000 2.835 93 F HA 0.229 4.756 4.527 -0.000 0.000 0.341 93 F C 1.851 177.695 175.800 0.073 0.000 0.940 93 F CA -0.177 57.760 58.000 -0.105 0.000 1.125 93 F CB -0.315 38.580 39.000 -0.176 0.000 0.974 93 F HN -0.128 nan 8.300 nan 0.000 0.601 94 S N -0.579 115.045 115.700 -0.126 0.000 2.388 94 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 94 S C 0.625 175.277 174.600 0.087 0.000 1.034 94 S CA 0.709 58.949 58.200 0.068 0.000 0.963 94 S CB -0.707 62.495 63.200 0.002 0.000 0.827 94 S HN 0.540 nan 8.310 nan 0.000 0.481 95 H N 2.884 121.971 119.070 0.028 0.000 2.790 95 H HA 0.145 4.700 4.556 -0.000 0.000 0.358 95 H C -1.932 173.335 175.328 -0.102 0.000 1.103 95 H CA -1.166 54.782 56.048 -0.168 0.000 1.426 95 H CB 0.662 30.127 29.762 -0.496 0.000 1.424 95 H HN -0.144 nan 8.280 nan 0.000 0.599 96 P HA -0.245 nan 4.420 nan 0.000 0.217 96 P C 1.594 178.860 177.300 -0.056 0.000 1.148 96 P CA 1.126 64.118 63.100 -0.179 0.000 0.834 96 P CB 0.095 31.615 31.700 -0.300 0.000 0.783 97 V N -1.120 118.805 119.914 0.019 0.000 2.380 97 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 97 V C 1.434 177.415 176.094 -0.188 0.000 1.063 97 V CA 1.854 64.066 62.300 -0.148 0.000 1.055 97 V CB -1.035 30.561 31.823 -0.377 0.000 0.657 97 V HN -0.018 nan 8.190 nan 0.000 0.455 98 F N 1.497 121.526 119.950 0.131 0.000 2.725 98 F HA 0.158 4.684 4.527 -0.001 0.000 0.303 98 F C 2.024 177.848 175.800 0.040 0.000 1.167 98 F CA 0.381 58.432 58.000 0.084 0.000 1.403 98 F CB -0.925 38.115 39.000 0.066 0.000 1.077 98 F HN 0.335 nan 8.300 nan 0.000 0.537 99 K N -0.343 120.143 120.400 0.143 0.000 2.211 99 K HA -0.226 4.094 4.320 -0.000 0.000 0.204 99 K C 0.783 177.420 176.600 0.063 0.000 1.047 99 K CA 2.053 58.387 56.287 0.079 0.000 0.935 99 K CB -0.213 32.307 32.500 0.033 0.000 0.728 99 K HN 0.196 nan 8.250 nan 0.000 0.452 100 D N 0.257 120.708 120.400 0.084 0.000 2.431 100 D HA 0.205 4.844 4.640 -0.000 0.000 0.213 100 D C 0.019 176.369 176.300 0.083 0.000 1.130 100 D CA 0.691 54.730 54.000 0.065 0.000 0.834 100 D CB 0.923 41.769 40.800 0.077 0.000 0.985 100 D HN 0.490 nan 8.370 nan 0.000 0.504 101 G N -1.876 106.995 108.800 0.118 0.000 2.423 101 G HA2 0.243 4.203 3.960 -0.000 0.000 0.684 101 G HA3 0.243 4.203 3.960 -0.000 0.000 0.684 101 G C 0.470 175.521 174.900 0.252 0.000 1.309 101 G CA -0.373 44.791 45.100 0.107 0.000 0.950 101 G HN 0.268 nan 8.290 nan 0.000 0.587 102 G N -1.248 107.643 108.800 0.152 0.000 2.534 102 G HA2 0.445 4.405 3.960 -0.000 0.000 0.224 102 G HA3 0.445 4.405 3.960 -0.000 0.000 0.224 102 G C 1.411 176.520 174.900 0.349 0.000 1.822 102 G CA 1.057 46.302 45.100 0.242 0.000 0.805 102 G HN 0.531 nan 8.290 nan 0.000 0.649 103 F N 2.296 122.290 119.950 0.072 0.000 2.154 103 F HA -0.045 4.482 4.527 -0.000 0.000 0.301 103 F C 2.830 178.689 175.800 0.099 0.000 1.087 103 F CA 1.578 59.627 58.000 0.081 0.000 1.274 103 F CB -0.900 38.137 39.000 0.062 0.000 1.009 103 F HN 0.294 nan 8.300 nan 0.000 0.485 104 T N -3.739 110.996 114.554 0.303 0.000 3.215 104 T HA 0.221 4.571 4.350 -0.000 0.000 0.271 104 T C 0.630 175.458 174.700 0.214 0.000 1.012 104 T CA -0.113 62.136 62.100 0.248 0.000 0.899 104 T CB -0.292 68.769 68.868 0.322 0.000 1.089 104 T HN -0.007 nan 8.240 nan 0.000 0.552 105 S N 1.049 116.871 115.700 0.203 0.000 2.573 105 S HA 0.157 4.627 4.470 -0.000 0.000 0.277 105 S C 1.328 176.012 174.600 0.141 0.000 1.346 105 S CA -0.439 57.864 58.200 0.171 0.000 1.034 105 S CB 0.289 63.606 63.200 0.194 0.000 0.879 105 S HN 0.466 nan 8.310 nan 0.000 0.528 106 N N 1.833 120.603 118.700 0.116 0.000 2.216 106 N HA -0.013 4.726 4.740 -0.000 0.000 0.183 106 N C 0.140 175.698 175.510 0.080 0.000 1.017 106 N CA 0.624 53.730 53.050 0.093 0.000 0.861 106 N CB -0.267 38.270 38.487 0.082 0.000 0.986 106 N HN 0.655 nan 8.380 nan 0.000 0.428 107 D N 0.741 121.189 120.400 0.081 0.000 2.371 107 D HA -0.006 4.633 4.640 -0.000 0.000 0.256 107 D C 1.017 177.368 176.300 0.086 0.000 1.193 107 D CA 0.015 54.058 54.000 0.071 0.000 0.881 107 D CB 0.890 41.726 40.800 0.059 0.000 1.143 107 D HN 0.062 nan 8.370 nan 0.000 0.473 108 R N 2.298 122.839 120.500 0.069 0.000 2.115 108 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 108 R C 2.080 178.429 176.300 0.082 0.000 1.111 108 R CA 1.526 57.669 56.100 0.071 0.000 0.976 108 R CB 0.098 30.429 30.300 0.051 0.000 0.870 108 R HN 0.536 nan 8.270 nan 0.000 0.445 109 S N 0.402 116.145 115.700 0.071 0.000 2.368 109 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 109 S C 2.077 176.754 174.600 0.129 0.000 1.029 109 S CA 0.998 59.245 58.200 0.077 0.000 0.988 109 S CB -0.507 62.717 63.200 0.039 0.000 0.838 109 S HN 0.316 nan 8.310 nan 0.000 0.462 110 I N 2.214 122.862 120.570 0.130 0.000 2.151 110 I HA -0.257 3.912 4.170 -0.000 0.000 0.243 110 I C 3.081 179.378 176.117 0.301 0.000 1.080 110 I CA 1.678 63.101 61.300 0.206 0.000 1.339 110 I CB -0.484 37.603 38.000 0.144 0.000 1.039 110 I HN 0.297 nan 8.210 nan 0.000 0.409 111 R N 0.736 121.373 120.500 0.228 0.000 2.091 111 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 111 R C 2.450 178.877 176.300 0.212 0.000 1.136 111 R CA 1.545 57.781 56.100 0.226 0.000 0.959 111 R CB -0.431 29.961 30.300 0.154 0.000 0.856 111 R HN 0.457 nan 8.270 nan 0.000 0.437 112 R N -0.316 120.291 120.500 0.178 0.000 2.092 112 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 112 R C 2.151 178.585 176.300 0.222 0.000 1.119 112 R CA 1.254 57.446 56.100 0.153 0.000 0.970 112 R CB -0.500 29.868 30.300 0.115 0.000 0.864 112 R HN 0.152 nan 8.270 nan 0.000 0.440 113 F N 2.051 122.073 119.950 0.120 0.000 2.095 113 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 113 F C 2.322 178.265 175.800 0.239 0.000 1.104 113 F CA 1.292 59.374 58.000 0.137 0.000 1.232 113 F CB -0.625 38.427 39.000 0.088 0.000 0.987 113 F HN 0.013 nan 8.300 nan 0.000 0.475 114 A N 0.563 123.544 122.820 0.270 0.000 1.873 114 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 114 A C 2.173 179.869 177.584 0.187 0.000 1.193 114 A CA 2.107 54.292 52.037 0.247 0.000 0.629 114 A CB -1.502 17.759 19.000 0.435 0.000 0.826 114 A HN 0.522 nan 8.150 nan 0.000 0.447 115 L N -0.413 120.959 121.223 0.248 0.000 2.083 115 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 115 L C 2.680 179.580 176.870 0.051 0.000 1.083 115 L CA 2.188 57.141 54.840 0.188 0.000 0.752 115 L CB -0.881 41.181 42.059 0.006 0.000 0.899 115 L HN 0.378 nan 8.230 nan 0.000 0.433 116 A N -0.396 122.432 122.820 0.013 0.000 1.883 116 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 116 A C 2.476 180.086 177.584 0.044 0.000 1.186 116 A CA 2.158 54.204 52.037 0.015 0.000 0.624 116 A CB -0.724 18.333 19.000 0.096 0.000 0.822 116 A HN 0.513 nan 8.150 nan 0.000 0.444 117 K N -0.473 119.851 120.400 -0.127 0.000 2.103 117 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 117 K C 1.816 178.415 176.600 -0.001 0.000 1.048 117 K CA 1.623 57.819 56.287 -0.152 0.000 0.930 117 K CB -0.248 32.008 32.500 -0.406 0.000 0.716 117 K HN 0.255 nan 8.250 nan 0.000 0.444 118 V N 1.533 121.472 119.914 0.041 0.000 2.307 118 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 118 V C 2.286 178.377 176.094 -0.005 0.000 1.045 118 V CA 1.530 63.898 62.300 0.115 0.000 1.024 118 V CB -0.321 31.645 31.823 0.239 0.000 0.651 118 V HN 0.306 nan 8.190 nan 0.000 0.449 119 L N -0.770 120.382 121.223 -0.117 0.000 1.989 119 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 119 L C 2.508 179.227 176.870 -0.251 0.000 1.071 119 L CA 2.152 56.787 54.840 -0.341 0.000 0.749 119 L CB -0.928 40.764 42.059 -0.612 0.000 0.890 119 L HN 0.400 nan 8.230 nan 0.000 0.431 120 H N -0.859 118.158 119.070 -0.088 0.000 2.289 120 H HA -0.207 4.349 4.556 -0.000 0.000 0.296 120 H C 2.212 177.554 175.328 0.023 0.000 1.091 120 H CA 2.043 58.080 56.048 -0.018 0.000 1.274 120 H CB -0.120 29.624 29.762 -0.030 0.000 1.364 120 H HN 0.256 nan 8.280 nan 0.000 0.490 121 N N 0.453 119.239 118.700 0.143 0.000 2.205 121 N HA -0.125 4.614 4.740 -0.000 0.000 0.186 121 N C 1.597 177.169 175.510 0.103 0.000 1.015 121 N CA 0.963 54.116 53.050 0.171 0.000 0.862 121 N CB -0.182 38.458 38.487 0.255 0.000 0.986 121 N HN 0.351 nan 8.380 nan 0.000 0.429 122 I N 0.152 120.657 120.570 -0.108 0.000 2.226 122 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 122 I C 1.515 177.539 176.117 -0.156 0.000 1.100 122 I CA 1.015 62.152 61.300 -0.271 0.000 1.374 122 I CB -0.341 37.524 38.000 -0.225 0.000 1.057 122 I HN 0.146 nan 8.210 nan 0.000 0.413 123 D N 0.898 121.301 120.400 0.005 0.000 2.087 123 D HA -0.197 4.443 4.640 -0.000 0.000 0.192 123 D C 2.039 178.299 176.300 -0.066 0.000 0.993 123 D CA 1.256 55.252 54.000 -0.007 0.000 0.828 123 D CB -0.426 40.473 40.800 0.165 0.000 0.968 123 D HN 0.161 nan 8.370 nan 0.000 0.448 124 L N 0.992 122.238 121.223 0.038 0.000 2.012 124 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 124 L C 2.161 179.062 176.870 0.052 0.000 1.073 124 L CA 2.101 56.989 54.840 0.080 0.000 0.748 124 L CB -0.863 41.290 42.059 0.156 0.000 0.891 124 L HN -0.000 nan 8.230 nan 0.000 0.431 125 A N -0.470 122.367 122.820 0.027 0.000 1.892 125 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 125 A C 2.457 180.001 177.584 -0.066 0.000 1.188 125 A CA 2.250 54.299 52.037 0.019 0.000 0.631 125 A CB -1.298 17.786 19.000 0.140 0.000 0.822 125 A HN 0.618 nan 8.150 nan 0.000 0.447 126 A N -0.159 122.514 122.820 -0.245 0.000 1.898 126 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 126 A C 1.885 179.359 177.584 -0.184 0.000 1.181 126 A CA 1.648 53.455 52.037 -0.384 0.000 0.620 126 A CB -0.541 17.775 19.000 -1.140 0.000 0.819 126 A HN 0.662 nan 8.150 nan 0.000 0.442 127 E N -0.303 119.836 120.200 -0.102 0.000 2.072 127 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 127 E C 1.836 178.459 176.600 0.038 0.000 0.985 127 E CA 1.228 57.625 56.400 -0.005 0.000 0.801 127 E CB -0.287 29.439 29.700 0.042 0.000 0.750 127 E HN 0.462 nan 8.360 nan 0.000 0.452 128 M N -0.376 119.269 119.600 0.074 0.000 2.539 128 M HA 0.001 4.481 4.480 -0.000 0.000 0.261 128 M C 1.358 177.702 176.300 0.072 0.000 1.069 128 M CA 1.323 56.697 55.300 0.124 0.000 1.081 128 M CB -0.528 32.201 32.600 0.215 0.000 1.412 128 M HN 0.420 nan 8.290 nan 0.000 0.482 129 G N 0.582 109.398 108.800 0.027 0.000 2.136 129 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.242 129 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.242 129 G C 0.287 175.196 174.900 0.014 0.000 0.989 129 G CA 0.223 45.331 45.100 0.014 0.000 0.682 129 G HN 0.795 nan 8.290 nan 0.000 0.522 130 A N -0.291 122.536 122.820 0.012 0.000 2.462 130 A HA 0.632 4.951 4.320 -0.000 0.000 0.243 130 A C 1.292 178.886 177.584 0.015 0.000 1.076 130 A CA 0.751 52.794 52.037 0.011 0.000 0.773 130 A CB 0.388 19.385 19.000 -0.005 0.000 1.010 130 A HN 0.246 nan 8.150 nan 0.000 0.493 131 E N 0.730 120.944 120.200 0.024 0.000 2.276 131 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 131 E C 0.076 176.699 176.600 0.038 0.000 0.983 131 E CA 1.002 57.417 56.400 0.024 0.000 0.861 131 E CB 0.013 29.726 29.700 0.022 0.000 0.817 131 E HN 0.651 nan 8.360 nan 0.000 0.485 132 T N 0.590 115.164 114.554 0.034 0.000 2.863 132 T HA 0.486 4.835 4.350 -0.000 0.000 0.285 132 T C -0.992 173.727 174.700 0.032 0.000 1.009 132 T CA -0.555 61.569 62.100 0.040 0.000 0.989 132 T CB 1.349 70.205 68.868 -0.021 0.000 1.004 132 T HN -0.106 nan 8.240 nan 0.000 0.455 133 F N 3.125 123.056 119.950 -0.031 0.000 2.430 133 F HA 0.581 5.108 4.527 -0.000 0.000 0.362 133 F C -0.669 175.124 175.800 -0.010 0.000 1.103 133 F CA -0.820 57.160 58.000 -0.033 0.000 1.045 133 F CB 0.716 39.726 39.000 0.016 0.000 1.276 133 F HN 0.291 nan 8.300 nan 0.000 0.444 134 V N 6.829 126.447 119.914 -0.494 0.000 2.509 134 V HA 0.386 4.506 4.120 -0.000 0.000 0.284 134 V C 0.081 175.976 176.094 -0.333 0.000 1.047 134 V CA -0.480 61.646 62.300 -0.290 0.000 0.952 134 V CB 1.707 33.361 31.823 -0.283 0.000 0.988 134 V HN 0.636 nan 8.190 nan 0.000 0.469 135 M N 5.034 124.585 119.600 -0.082 0.000 2.125 135 M HA 0.311 4.791 4.480 -0.000 0.000 0.321 135 M C -1.401 174.943 176.300 0.074 0.000 0.983 135 M CA -0.229 55.051 55.300 -0.033 0.000 0.934 135 M CB 1.889 34.504 32.600 0.024 0.000 1.542 135 M HN 0.796 nan 8.290 nan 0.000 0.424 136 W N 3.843 125.079 121.300 -0.107 0.000 2.322 136 W HA 0.601 5.261 4.660 -0.001 0.000 0.321 136 W C 0.053 176.505 176.519 -0.112 0.000 0.991 136 W CA -0.955 56.337 57.345 -0.088 0.000 1.448 136 W CB 1.075 30.480 29.460 -0.092 0.000 1.239 136 W HN 0.774 nan 8.180 nan 0.000 0.399 137 G N 3.463 111.963 108.800 -0.500 0.000 3.197 137 G HA2 0.244 4.203 3.960 -0.000 0.000 0.257 137 G HA3 0.244 4.203 3.960 -0.000 0.000 0.257 137 G C 1.015 175.359 174.900 -0.927 0.000 0.835 137 G CA 0.091 44.840 45.100 -0.584 0.000 2.001 137 G HN 0.822 nan 8.290 nan 0.000 0.625 138 G N 0.798 108.588 108.800 -1.684 0.000 2.470 138 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 138 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 138 G C 1.607 176.036 174.900 -0.785 0.000 1.121 138 G CA 0.062 44.097 45.100 -1.775 0.000 0.766 138 G HN 0.440 nan 8.290 nan 0.000 0.553 139 R N 0.240 120.424 120.500 -0.526 0.000 2.472 139 R HA 0.131 4.471 4.340 -0.000 0.000 0.279 139 R C -0.407 175.743 176.300 -0.250 0.000 0.953 139 R CA -0.026 55.909 56.100 -0.275 0.000 1.088 139 R CB 0.573 30.809 30.300 -0.105 0.000 1.197 139 R HN 0.276 nan 8.270 nan 0.000 0.536 140 E N 1.320 121.331 120.200 -0.315 0.000 2.105 140 E HA 0.457 4.807 4.350 -0.000 0.000 0.285 140 E C 0.652 176.835 176.600 -0.694 0.000 1.055 140 E CA -0.095 56.150 56.400 -0.258 0.000 0.843 140 E CB 1.271 30.923 29.700 -0.080 0.000 1.067 140 E HN 0.357 nan 8.360 nan 0.000 0.398 141 G N 1.594 109.834 108.800 -0.933 0.000 2.334 141 G HA2 0.282 4.242 3.960 -0.000 0.000 0.249 141 G HA3 0.282 4.242 3.960 -0.000 0.000 0.249 141 G C -1.020 173.512 174.900 -0.612 0.000 1.327 141 G CA -0.089 44.183 45.100 -1.381 0.000 0.979 141 G HN 0.795 nan 8.290 nan 0.000 0.471 142 S N -1.729 113.720 115.700 -0.418 0.000 2.611 142 S HA 0.675 5.145 4.470 -0.000 0.000 0.268 142 S C -0.100 174.335 174.600 -0.275 0.000 1.156 142 S CA 0.118 58.178 58.200 -0.233 0.000 0.817 142 S CB 2.092 65.234 63.200 -0.096 0.000 1.122 142 S HN 0.600 nan 8.310 nan 0.000 0.466 143 E N -0.514 119.453 120.200 -0.388 0.000 2.251 143 E HA 0.318 4.668 4.350 -0.000 0.000 0.194 143 E C -0.864 175.263 176.600 -0.788 0.000 0.964 143 E CA 0.870 56.866 56.400 -0.674 0.000 0.868 143 E CB 0.070 29.172 29.700 -0.997 0.000 0.828 143 E HN 0.613 nan 8.360 nan 0.000 0.481 144 Y N 0.003 120.295 120.300 -0.013 0.000 2.429 144 Y HA 0.294 4.844 4.550 -0.001 0.000 0.342 144 Y C 0.696 176.606 175.900 0.017 0.000 1.004 144 Y CA -1.287 56.815 58.100 0.003 0.000 1.075 144 Y CB 1.271 39.734 38.460 0.006 0.000 1.214 144 Y HN -0.214 nan 8.280 nan 0.000 0.455 145 D N 1.840 122.337 120.400 0.161 0.000 2.219 145 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 145 D C 1.901 178.269 176.300 0.113 0.000 0.970 145 D CA 1.371 55.438 54.000 0.112 0.000 0.851 145 D CB -0.088 40.764 40.800 0.087 0.000 0.943 145 D HN 0.928 nan 8.370 nan 0.000 0.488 146 G N -0.278 108.594 108.800 0.120 0.000 3.042 146 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.212 146 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.212 146 G C 1.502 176.462 174.900 0.099 0.000 1.166 146 G CA -0.080 45.075 45.100 0.091 0.000 0.767 146 G HN 0.102 nan 8.290 nan 0.000 0.546 147 S N 0.118 115.897 115.700 0.132 0.000 2.474 147 S HA 0.087 4.557 4.470 -0.000 0.000 0.235 147 S C 0.883 175.557 174.600 0.122 0.000 0.997 147 S CA 0.790 59.068 58.200 0.130 0.000 0.949 147 S CB 0.103 63.399 63.200 0.160 0.000 0.766 147 S HN 0.153 nan 8.310 nan 0.000 0.517 148 K N 1.485 121.965 120.400 0.133 0.000 2.385 148 K HA 0.301 4.621 4.320 -0.000 0.000 0.248 148 K C -1.361 175.295 176.600 0.095 0.000 0.955 148 K CA -0.670 55.704 56.287 0.145 0.000 0.816 148 K CB 1.446 34.106 32.500 0.267 0.000 1.250 148 K HN -0.094 nan 8.250 nan 0.000 0.434 149 D N 3.595 124.033 120.400 0.064 0.000 2.428 149 D HA 0.052 4.691 4.640 -0.000 0.000 0.221 149 D C 0.836 177.129 176.300 -0.012 0.000 1.123 149 D CA -0.417 53.600 54.000 0.028 0.000 0.869 149 D CB 0.732 41.544 40.800 0.019 0.000 1.032 149 D HN 0.162 nan 8.370 nan 0.000 0.506 150 L N 3.679 124.887 121.223 -0.025 0.000 2.131 150 L HA -0.098 4.241 4.340 -0.000 0.000 0.210 150 L C 2.028 178.813 176.870 -0.141 0.000 1.092 150 L CA 1.559 56.335 54.840 -0.107 0.000 0.759 150 L CB -1.185 40.850 42.059 -0.039 0.000 0.903 150 L HN 0.555 nan 8.230 nan 0.000 0.435 151 A N -0.959 121.819 122.820 -0.069 0.000 1.930 151 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 151 A C 2.447 179.999 177.584 -0.053 0.000 1.176 151 A CA 1.291 53.298 52.037 -0.050 0.000 0.632 151 A CB -0.463 18.525 19.000 -0.020 0.000 0.819 151 A HN 0.395 nan 8.150 nan 0.000 0.445 152 A N 0.003 122.796 122.820 -0.046 0.000 1.929 152 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 152 A C 2.477 180.028 177.584 -0.055 0.000 1.176 152 A CA 1.784 53.804 52.037 -0.029 0.000 0.628 152 A CB -0.986 18.011 19.000 -0.006 0.000 0.816 152 A HN 0.978 nan 8.150 nan 0.000 0.444 153 A N 0.128 122.870 122.820 -0.131 0.000 1.892 153 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 153 A C 2.158 179.607 177.584 -0.227 0.000 1.188 153 A CA 1.736 53.625 52.037 -0.245 0.000 0.631 153 A CB -0.742 17.846 19.000 -0.687 0.000 0.822 153 A HN 0.489 nan 8.150 nan 0.000 0.447 154 L N -0.689 120.408 121.223 -0.211 0.000 2.093 154 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 154 L C 2.100 179.034 176.870 0.107 0.000 1.085 154 L CA 1.289 56.119 54.840 -0.017 0.000 0.755 154 L CB -0.664 41.404 42.059 0.015 0.000 0.904 154 L HN 0.318 nan 8.230 nan 0.000 0.435 155 D N -0.170 120.253 120.400 0.038 0.000 2.097 155 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 155 D C 2.386 178.712 176.300 0.043 0.000 0.989 155 D CA 0.878 54.899 54.000 0.036 0.000 0.827 155 D CB -0.111 40.694 40.800 0.007 0.000 0.966 155 D HN 0.117 nan 8.370 nan 0.000 0.456 156 R N 0.227 120.749 120.500 0.035 0.000 2.083 156 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 156 R C 2.229 178.564 176.300 0.059 0.000 1.137 156 R CA 0.660 56.781 56.100 0.036 0.000 0.951 156 R CB -0.964 29.369 30.300 0.054 0.000 0.851 156 R HN 0.264 nan 8.270 nan 0.000 0.434 157 M N 0.678 120.364 119.600 0.143 0.000 2.065 157 M HA -0.163 4.316 4.480 -0.000 0.000 0.259 157 M C 2.326 178.835 176.300 0.350 0.000 1.071 157 M CA 1.765 57.227 55.300 0.269 0.000 1.109 157 M CB -0.345 32.357 32.600 0.170 0.000 1.313 157 M HN -0.035 nan 8.290 nan 0.000 0.408 158 R N -0.316 120.411 120.500 0.379 0.000 2.103 158 R HA -0.248 4.091 4.340 -0.000 0.000 0.242 158 R C 2.263 178.591 176.300 0.046 0.000 1.142 158 R CA 2.288 58.497 56.100 0.182 0.000 0.960 158 R CB -0.515 29.795 30.300 0.017 0.000 0.858 158 R HN 0.666 nan 8.270 nan 0.000 0.439 159 E N -1.052 119.143 120.200 -0.008 0.000 2.038 159 E HA -0.176 4.173 4.350 -0.000 0.000 0.195 159 E C 1.805 178.303 176.600 -0.170 0.000 1.000 159 E CA 1.527 57.883 56.400 -0.072 0.000 0.803 159 E CB -0.331 29.325 29.700 -0.074 0.000 0.750 159 E HN 0.518 nan 8.360 nan 0.000 0.448 160 G N 0.550 109.127 108.800 -0.371 0.000 2.511 160 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 160 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 160 G C 1.676 176.337 174.900 -0.399 0.000 1.218 160 G CA 1.224 45.763 45.100 -0.934 0.000 0.788 160 G HN 0.259 nan 8.290 nan 0.000 0.560 161 V N 1.168 121.087 119.914 0.009 0.000 2.287 161 V HA -0.160 3.959 4.120 -0.000 0.000 0.248 161 V C 2.559 178.750 176.094 0.161 0.000 1.053 161 V CA 2.225 64.690 62.300 0.275 0.000 1.027 161 V CB -0.410 31.677 31.823 0.440 0.000 0.646 161 V HN 0.276 nan 8.190 nan 0.000 0.447 162 D N -0.319 120.143 120.400 0.103 0.000 2.178 162 D HA -0.104 4.535 4.640 -0.000 0.000 0.202 162 D C 2.287 178.653 176.300 0.110 0.000 0.974 162 D CA 1.635 55.725 54.000 0.150 0.000 0.841 162 D CB -0.105 40.769 40.800 0.123 0.000 0.953 162 D HN 0.430 nan 8.370 nan 0.000 0.478 163 T N 0.502 115.067 114.554 0.019 0.000 2.821 163 T HA -0.078 4.271 4.350 -0.000 0.000 0.267 163 T C 2.013 176.717 174.700 0.007 0.000 1.046 163 T CA 1.257 63.351 62.100 -0.010 0.000 1.139 163 T CB -0.134 68.689 68.868 -0.075 0.000 0.871 163 T HN 0.154 nan 8.240 nan 0.000 0.454 164 A N 1.460 124.298 122.820 0.029 0.000 1.902 164 A HA 0.188 4.507 4.320 -0.000 0.000 0.217 164 A C 2.617 180.241 177.584 0.067 0.000 1.181 164 A CA 1.756 53.830 52.037 0.062 0.000 0.623 164 A CB -1.014 18.069 19.000 0.137 0.000 0.818 164 A HN 0.508 nan 8.150 nan 0.000 0.443 165 A N -0.637 122.212 122.820 0.048 0.000 1.929 165 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 165 A C 2.381 179.839 177.584 -0.210 0.000 1.176 165 A CA 1.671 53.698 52.037 -0.017 0.000 0.628 165 A CB -1.266 17.768 19.000 0.056 0.000 0.816 165 A HN 0.666 nan 8.150 nan 0.000 0.444 166 G N -1.510 107.113 108.800 -0.295 0.000 2.421 166 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 166 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 166 G C 1.549 176.362 174.900 -0.146 0.000 1.171 166 G CA 1.250 46.122 45.100 -0.379 0.000 0.775 166 G HN 0.539 nan 8.290 nan 0.000 0.543 167 Y N 1.276 121.478 120.300 -0.163 0.000 2.165 167 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 167 Y C 2.598 178.410 175.900 -0.147 0.000 1.155 167 Y CA 1.420 59.437 58.100 -0.139 0.000 1.164 167 Y CB -0.150 38.245 38.460 -0.109 0.000 0.978 167 Y HN 0.190 nan 8.280 nan 0.000 0.513 168 I N -0.183 120.319 120.570 -0.113 0.000 2.226 168 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 168 I C 2.393 178.383 176.117 -0.211 0.000 1.100 168 I CA 1.634 62.861 61.300 -0.121 0.000 1.374 168 I CB -0.384 37.623 38.000 0.011 0.000 1.057 168 I HN 0.176 nan 8.210 nan 0.000 0.413 169 K N 0.638 120.924 120.400 -0.189 0.000 1.985 169 K HA -0.190 4.129 4.320 -0.000 0.000 0.210 169 K C 1.821 178.289 176.600 -0.219 0.000 1.047 169 K CA 1.776 57.958 56.287 -0.174 0.000 0.932 169 K CB -0.133 32.260 32.500 -0.178 0.000 0.716 169 K HN 0.203 nan 8.250 nan 0.000 0.439 170 D N 0.668 120.920 120.400 -0.247 0.000 2.133 170 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 170 D C 1.631 177.702 176.300 -0.382 0.000 0.997 170 D CA 1.188 55.033 54.000 -0.258 0.000 0.840 170 D CB 0.009 40.683 40.800 -0.211 0.000 0.947 170 D HN 0.074 nan 8.370 nan 0.000 0.452 171 K N -0.350 119.672 120.400 -0.630 0.000 2.432 171 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 171 K C 1.311 177.495 176.600 -0.694 0.000 1.038 171 K CA 0.710 56.477 56.287 -0.867 0.000 0.986 171 K CB 0.265 31.768 32.500 -1.662 0.000 0.782 171 K HN 0.242 nan 8.250 nan 0.000 0.485 172 G N 1.447 109.990 108.800 -0.428 0.000 2.153 172 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 172 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 172 G C -0.230 174.617 174.900 -0.088 0.000 0.994 172 G CA 0.026 44.995 45.100 -0.219 0.000 0.698 172 G HN 0.151 nan 8.290 nan 0.000 0.521 173 Y N 0.778 121.009 120.300 -0.115 0.000 2.497 173 Y HA 0.193 4.743 4.550 -0.000 0.000 0.334 173 Y C 1.367 177.231 175.900 -0.060 0.000 1.199 173 Y CA -0.995 57.053 58.100 -0.087 0.000 1.425 173 Y CB 0.330 38.723 38.460 -0.111 0.000 1.291 173 Y HN 0.194 nan 8.280 nan 0.000 0.562 174 N N 4.599 123.371 118.700 0.120 0.000 3.245 174 N HA 0.215 4.954 4.740 -0.000 0.000 0.296 174 N C -1.217 174.319 175.510 0.043 0.000 1.254 174 N CA -0.012 53.069 53.050 0.052 0.000 1.190 174 N CB 0.021 38.525 38.487 0.028 0.000 1.460 174 N HN 0.345 nan 8.380 nan 0.000 0.538 175 L N 0.997 122.258 121.223 0.062 0.000 2.401 175 L HA 0.536 4.876 4.340 -0.000 0.000 0.266 175 L C -0.101 176.823 176.870 0.090 0.000 0.991 175 L CA -0.775 54.110 54.840 0.075 0.000 0.818 175 L CB 2.468 44.579 42.059 0.087 0.000 1.321 175 L HN 0.111 nan 8.230 nan 0.000 0.413 176 R N 2.533 123.102 120.500 0.116 0.000 2.621 176 R HA 0.641 4.981 4.340 -0.000 0.000 0.292 176 R C -1.093 175.400 176.300 0.321 0.000 0.969 176 R CA -0.818 55.401 56.100 0.199 0.000 0.887 176 R CB 2.665 32.978 30.300 0.021 0.000 1.180 176 R HN 0.487 nan 8.270 nan 0.000 0.450 177 I N 1.976 122.780 120.570 0.390 0.000 2.365 177 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 177 I C 0.078 176.398 176.117 0.337 0.000 1.004 177 I CA -0.272 61.250 61.300 0.369 0.000 1.311 177 I CB 1.658 39.863 38.000 0.341 0.000 1.401 177 I HN 0.573 nan 8.210 nan 0.000 0.491 178 A N 7.864 130.829 122.820 0.242 0.000 2.311 178 A HA 0.701 5.021 4.320 -0.000 0.000 0.306 178 A C -0.636 177.022 177.584 0.124 0.000 1.189 178 A CA -0.555 51.587 52.037 0.175 0.000 0.791 178 A CB 0.710 19.839 19.000 0.216 0.000 1.172 178 A HN 0.659 nan 8.150 nan 0.000 0.481 179 L N 1.615 122.906 121.223 0.113 0.000 2.350 179 L HA 0.461 4.801 4.340 -0.000 0.000 0.275 179 L C 0.563 177.515 176.870 0.136 0.000 1.099 179 L CA -0.228 54.687 54.840 0.125 0.000 0.808 179 L CB 1.256 43.395 42.059 0.133 0.000 1.149 179 L HN 0.819 nan 8.230 nan 0.000 0.442 180 E N 4.339 124.645 120.200 0.175 0.000 2.182 180 E HA 0.389 4.739 4.350 -0.000 0.000 0.258 180 E C -2.527 174.266 176.600 0.322 0.000 0.879 180 E CA -1.915 54.628 56.400 0.238 0.000 0.754 180 E CB 1.882 31.723 29.700 0.234 0.000 1.162 180 E HN 0.268 nan 8.360 nan 0.000 0.419 181 P HA 0.264 nan 4.420 nan 0.000 0.277 181 P C -1.366 176.090 177.300 0.261 0.000 1.240 181 P CA -0.442 62.788 63.100 0.218 0.000 0.798 181 P CB 0.810 32.617 31.700 0.178 0.000 0.979 182 K N 2.245 122.719 120.400 0.123 0.000 2.570 182 K HA 0.240 4.560 4.320 -0.000 0.000 0.256 182 K C -2.473 174.097 176.600 -0.050 0.000 0.939 182 K CA -1.522 54.731 56.287 -0.058 0.000 0.833 182 K CB 2.102 34.526 32.500 -0.126 0.000 1.318 182 K HN 0.108 nan 8.250 nan 0.000 0.433 183 P HA -0.069 nan 4.420 nan 0.000 0.221 183 P C -0.593 176.648 177.300 -0.099 0.000 1.155 183 P CA 0.821 63.875 63.100 -0.077 0.000 0.812 183 P CB 0.106 31.778 31.700 -0.047 0.000 0.801 184 N N -1.332 117.310 118.700 -0.096 0.000 3.020 184 N HA 0.118 4.858 4.740 -0.000 0.000 0.248 184 N C -1.334 174.131 175.510 -0.075 0.000 1.480 184 N CA -0.531 52.461 53.050 -0.096 0.000 0.874 184 N CB 1.528 39.968 38.487 -0.078 0.000 1.433 184 N HN -0.156 nan 8.380 nan 0.000 0.530 185 E N -0.095 120.067 120.200 -0.063 0.000 7.494 185 E HA -0.093 4.257 4.350 -0.000 0.000 0.356 185 E C -2.057 174.554 176.600 0.018 0.000 0.670 185 E CA -0.138 56.247 56.400 -0.024 0.000 1.219 185 E CB 0.299 30.001 29.700 0.003 0.000 0.933 185 E HN 0.617 nan 8.360 nan 0.000 0.264 186 P HA -0.075 nan 4.420 nan 0.000 0.225 186 P C 0.269 177.516 177.300 -0.089 0.000 1.156 186 P CA 0.827 63.903 63.100 -0.040 0.000 0.787 186 P CB 0.239 31.925 31.700 -0.023 0.000 0.802 187 R N -0.224 120.190 120.500 -0.143 0.000 2.577 187 R HA 0.330 4.670 4.340 -0.000 0.000 0.269 187 R C 1.957 178.157 176.300 -0.167 0.000 1.084 187 R CA 0.135 56.127 56.100 -0.180 0.000 1.163 187 R CB -0.991 29.156 30.300 -0.254 0.000 1.100 187 R HN -0.002 nan 8.270 nan 0.000 0.547 188 G N 0.338 109.024 108.800 -0.190 0.000 2.418 188 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 188 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 188 G C -0.061 174.742 174.900 -0.163 0.000 1.158 188 G CA 0.771 45.769 45.100 -0.169 0.000 0.771 188 G HN 0.479 nan 8.290 nan 0.000 0.545 189 D N -0.496 119.781 120.400 -0.205 0.000 2.863 189 D HA 0.436 5.076 4.640 -0.000 0.000 0.245 189 D C -0.791 175.328 176.300 -0.303 0.000 1.211 189 D CA -0.347 53.535 54.000 -0.196 0.000 0.888 189 D CB 2.373 43.084 40.800 -0.149 0.000 1.483 189 D HN 0.018 nan 8.370 nan 0.000 0.533 190 I N 2.033 122.444 120.570 -0.265 0.000 2.437 190 I HA 0.262 4.431 4.170 -0.000 0.000 0.298 190 I C 0.166 176.130 176.117 -0.254 0.000 0.984 190 I CA -0.760 60.333 61.300 -0.346 0.000 1.214 190 I CB 0.863 38.704 38.000 -0.264 0.000 1.365 190 I HN 0.125 nan 8.210 nan 0.000 0.469 191 F N 5.501 125.359 119.950 -0.154 0.000 2.563 191 F HA 0.168 4.695 4.527 -0.000 0.000 0.363 191 F C 0.873 176.565 175.800 -0.180 0.000 1.123 191 F CA -0.592 57.314 58.000 -0.156 0.000 1.307 191 F CB -0.111 38.804 39.000 -0.141 0.000 1.115 191 F HN 0.268 nan 8.300 nan 0.000 0.592 192 L N 2.504 123.746 121.223 0.032 0.000 3.664 192 L HA -0.208 4.132 4.340 -0.000 0.000 0.560 192 L C -1.642 175.207 176.870 -0.035 0.000 1.285 192 L CA -0.435 54.398 54.840 -0.010 0.000 0.864 192 L CB -1.215 40.793 42.059 -0.085 0.000 1.512 192 L HN 0.492 nan 8.230 nan 0.000 0.853 193 P HA -0.089 nan 4.420 nan 0.000 0.223 193 P C 0.760 178.061 177.300 0.002 0.000 1.151 193 P CA 1.840 64.864 63.100 -0.127 0.000 0.787 193 P CB 0.188 31.748 31.700 -0.234 0.000 0.788 194 T N -5.584 109.045 114.554 0.126 0.000 2.838 194 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 194 T C 1.056 175.888 174.700 0.220 0.000 1.113 194 T CA -0.688 61.535 62.100 0.205 0.000 1.008 194 T CB 1.290 70.310 68.868 0.253 0.000 1.259 194 T HN -0.293 nan 8.240 nan 0.000 0.520 195 V N 1.411 121.434 119.914 0.181 0.000 2.324 195 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 195 V C 2.890 179.062 176.094 0.130 0.000 1.060 195 V CA 2.823 65.209 62.300 0.143 0.000 1.042 195 V CB -1.516 30.371 31.823 0.106 0.000 0.650 195 V HN 1.105 nan 8.190 nan 0.000 0.450 196 G N -0.790 108.080 108.800 0.117 0.000 2.514 196 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 196 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 196 G C 1.258 176.164 174.900 0.009 0.000 1.198 196 G CA 1.526 46.645 45.100 0.032 0.000 0.780 196 G HN 0.649 nan 8.290 nan 0.000 0.565 197 H N 0.284 119.403 119.070 0.081 0.000 2.352 197 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 197 H C 2.812 178.207 175.328 0.112 0.000 1.097 197 H CA 1.250 57.350 56.048 0.088 0.000 1.311 197 H CB -0.657 29.146 29.762 0.068 0.000 1.377 197 H HN 0.384 nan 8.280 nan 0.000 0.504 198 G N 0.685 109.616 108.800 0.219 0.000 2.459 198 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 198 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 198 G C 1.663 176.682 174.900 0.198 0.000 1.183 198 G CA 0.988 46.200 45.100 0.187 0.000 0.776 198 G HN 0.298 nan 8.290 nan 0.000 0.552 199 L N 0.765 122.067 121.223 0.131 0.000 2.042 199 L HA -0.137 4.202 4.340 -0.000 0.000 0.210 199 L C 3.452 180.382 176.870 0.100 0.000 1.076 199 L CA 1.128 56.023 54.840 0.093 0.000 0.749 199 L CB -0.512 41.591 42.059 0.074 0.000 0.893 199 L HN 0.325 nan 8.230 nan 0.000 0.432 200 A N 0.133 123.018 122.820 0.108 0.000 1.865 200 A HA -0.297 4.022 4.320 -0.000 0.000 0.217 200 A C 2.202 179.864 177.584 0.130 0.000 1.191 200 A CA 1.886 53.980 52.037 0.094 0.000 0.623 200 A CB -0.988 18.052 19.000 0.067 0.000 0.826 200 A HN 0.429 nan 8.150 nan 0.000 0.444 201 F N 0.736 120.710 119.950 0.038 0.000 2.095 201 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 201 F C 1.959 177.777 175.800 0.030 0.000 1.104 201 F CA 1.930 59.955 58.000 0.042 0.000 1.232 201 F CB -0.287 38.753 39.000 0.066 0.000 0.987 201 F HN 0.203 nan 8.300 nan 0.000 0.475 202 I N 0.555 121.161 120.570 0.060 0.000 2.194 202 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 202 I C 2.133 178.179 176.117 -0.120 0.000 1.093 202 I CA 1.519 62.787 61.300 -0.053 0.000 1.355 202 I CB -0.612 37.411 38.000 0.039 0.000 1.046 202 I HN 0.168 nan 8.210 nan 0.000 0.413 203 E N 0.520 120.676 120.200 -0.073 0.000 2.401 203 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 203 E C 1.804 178.338 176.600 -0.110 0.000 1.023 203 E CA 0.805 57.162 56.400 -0.073 0.000 0.859 203 E CB -0.172 29.508 29.700 -0.035 0.000 0.780 203 E HN 0.598 nan 8.360 nan 0.000 0.523 204 Q N -0.391 119.303 119.800 -0.177 0.000 2.356 204 Q HA 0.188 4.528 4.340 -0.000 0.000 0.205 204 Q C 0.837 176.686 176.000 -0.252 0.000 0.901 204 Q CA -0.020 55.666 55.803 -0.195 0.000 0.938 204 Q CB 0.665 29.286 28.738 -0.194 0.000 1.081 204 Q HN 0.277 nan 8.270 nan 0.000 0.517 205 L N 1.420 122.469 121.223 -0.290 0.000 2.371 205 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 205 L C 1.856 178.616 176.870 -0.182 0.000 1.124 205 L CA -0.073 54.615 54.840 -0.253 0.000 0.816 205 L CB 0.771 42.685 42.059 -0.243 0.000 1.129 205 L HN 0.145 nan 8.230 nan 0.000 0.448 206 E N 1.767 121.843 120.200 -0.207 0.000 2.072 206 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 206 E C 0.381 176.734 176.600 -0.412 0.000 0.985 206 E CA 1.079 57.282 56.400 -0.328 0.000 0.801 206 E CB 0.255 29.683 29.700 -0.453 0.000 0.750 206 E HN 0.572 nan 8.360 nan 0.000 0.452 207 H N -1.017 118.037 119.070 -0.028 0.000 2.507 207 H HA 0.204 4.759 4.556 -0.000 0.000 0.271 207 H C 0.957 176.294 175.328 0.015 0.000 1.224 207 H CA 0.351 56.399 56.048 0.000 0.000 1.000 207 H CB 0.672 30.445 29.762 0.019 0.000 1.663 207 H HN 0.210 nan 8.280 nan 0.000 0.548 208 G N 1.103 109.935 108.800 0.055 0.000 2.559 208 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.216 208 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.216 208 G C 1.428 176.379 174.900 0.085 0.000 1.126 208 G CA 0.528 45.653 45.100 0.041 0.000 0.778 208 G HN 0.462 nan 8.290 nan 0.000 0.543 209 D N 1.459 121.924 120.400 0.109 0.000 2.218 209 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 209 D C 2.080 178.520 176.300 0.233 0.000 0.976 209 D CA 0.877 54.961 54.000 0.140 0.000 0.853 209 D CB -0.392 40.468 40.800 0.101 0.000 0.939 209 D HN 0.598 nan 8.370 nan 0.000 0.481 210 I N -2.083 118.632 120.570 0.242 0.000 3.927 210 I HA 0.297 4.466 4.170 -0.000 0.000 0.332 210 I C -0.701 175.675 176.117 0.432 0.000 1.485 210 I CA -0.673 60.818 61.300 0.318 0.000 1.131 210 I CB 0.764 38.873 38.000 0.182 0.000 1.092 210 I HN -0.318 nan 8.210 nan 0.000 0.410 211 V N 1.730 121.824 119.914 0.299 0.000 2.487 211 V HA 0.907 5.027 4.120 -0.000 0.000 0.298 211 V C 0.525 176.470 176.094 -0.247 0.000 1.028 211 V CA -0.190 62.192 62.300 0.136 0.000 0.860 211 V CB 0.888 32.794 31.823 0.140 0.000 0.991 211 V HN 0.451 nan 8.190 nan 0.000 0.427 212 G N 3.709 112.145 108.800 -0.606 0.000 2.911 212 G HA2 0.708 4.668 3.960 -0.000 0.000 0.299 212 G HA3 0.708 4.668 3.960 -0.000 0.000 0.299 212 G C -1.607 173.036 174.900 -0.428 0.000 1.283 212 G CA -0.692 43.741 45.100 -1.111 0.000 0.805 212 G HN 0.428 nan 8.290 nan 0.000 0.548 213 L N 0.156 121.214 121.223 -0.274 0.000 2.332 213 L HA 0.542 4.881 4.340 -0.000 0.000 0.269 213 L C -0.782 176.149 176.870 0.101 0.000 1.016 213 L CA -0.737 54.094 54.840 -0.016 0.000 0.809 213 L CB 1.924 43.991 42.059 0.012 0.000 1.280 213 L HN 0.656 nan 8.230 nan 0.000 0.447 214 N N 1.746 120.528 118.700 0.136 0.000 2.750 214 N HA 0.335 5.074 4.740 -0.000 0.000 0.253 214 N C -2.750 172.860 175.510 0.166 0.000 1.408 214 N CA -1.304 51.854 53.050 0.180 0.000 0.780 214 N CB 1.086 39.680 38.487 0.178 0.000 1.191 214 N HN 0.131 nan 8.380 nan 0.000 0.511 215 P HA 0.186 nan 4.420 nan 0.000 0.278 215 P C -0.869 176.576 177.300 0.242 0.000 1.238 215 P CA -0.023 63.225 63.100 0.247 0.000 0.794 215 P CB 0.978 32.844 31.700 0.277 0.000 0.955 216 E N 0.847 121.120 120.200 0.122 0.000 2.187 216 E HA 0.236 4.586 4.350 -0.000 0.000 0.268 216 E C 0.356 176.716 176.600 -0.399 0.000 0.896 216 E CA -0.480 55.788 56.400 -0.220 0.000 0.766 216 E CB 1.010 30.347 29.700 -0.604 0.000 1.142 216 E HN 0.255 nan 8.360 nan 0.000 0.408 217 T N 2.743 116.764 114.554 -0.887 0.000 2.635 217 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 217 T C 1.520 175.911 174.700 -0.516 0.000 1.040 217 T CA 1.636 62.953 62.100 -1.305 0.000 1.156 217 T CB -0.338 68.026 68.868 -0.840 0.000 0.863 217 T HN 0.713 nan 8.240 nan 0.000 0.430 218 G N 0.191 108.806 108.800 -0.309 0.000 2.422 218 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.218 218 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.218 218 G C 1.212 176.122 174.900 0.017 0.000 1.140 218 G CA 0.519 45.539 45.100 -0.133 0.000 0.775 218 G HN 0.636 nan 8.290 nan 0.000 0.545 219 H N 0.211 119.217 119.070 -0.108 0.000 2.321 219 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 219 H C 2.498 177.834 175.328 0.014 0.000 1.087 219 H CA 0.983 57.007 56.048 -0.041 0.000 1.319 219 H CB 0.286 30.036 29.762 -0.021 0.000 1.379 219 H HN 0.230 nan 8.280 nan 0.000 0.501 220 E N 1.013 121.329 120.200 0.193 0.000 2.150 220 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 220 E C 2.040 178.710 176.600 0.116 0.000 0.985 220 E CA 0.787 57.301 56.400 0.190 0.000 0.814 220 E CB -0.130 29.761 29.700 0.318 0.000 0.752 220 E HN 0.637 nan 8.360 nan 0.000 0.466 221 Q N -0.325 119.516 119.800 0.067 0.000 2.369 221 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 221 Q C 1.992 177.995 176.000 0.004 0.000 0.963 221 Q CA 0.486 56.303 55.803 0.024 0.000 0.894 221 Q CB -0.057 28.673 28.738 -0.013 0.000 0.965 221 Q HN 0.276 nan 8.270 nan 0.000 0.475 222 M N -0.630 118.974 119.600 0.007 0.000 2.460 222 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 222 M C 1.526 177.824 176.300 -0.003 0.000 1.071 222 M CA 0.849 56.142 55.300 -0.011 0.000 1.096 222 M CB 0.246 32.835 32.600 -0.018 0.000 1.408 222 M HN 0.130 nan 8.290 nan 0.000 0.463 223 A N -0.741 122.087 122.820 0.015 0.000 2.431 223 A HA 0.505 4.825 4.320 -0.000 0.000 0.239 223 A C 1.435 179.031 177.584 0.021 0.000 1.230 223 A CA 0.413 52.462 52.037 0.019 0.000 0.928 223 A CB -0.221 18.803 19.000 0.040 0.000 1.006 223 A HN 0.535 nan 8.150 nan 0.000 0.520 224 G N -0.197 108.612 108.800 0.014 0.000 2.198 224 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.260 224 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.260 224 G C 0.144 175.050 174.900 0.009 0.000 1.025 224 G CA 0.674 45.777 45.100 0.005 0.000 0.769 224 G HN 0.466 nan 8.290 nan 0.000 0.507 225 L N -0.504 120.738 121.223 0.030 0.000 2.469 225 L HA 0.426 4.766 4.340 -0.000 0.000 0.253 225 L C 0.873 177.753 176.870 0.016 0.000 1.143 225 L CA -1.077 53.778 54.840 0.025 0.000 0.804 225 L CB 0.560 42.657 42.059 0.063 0.000 1.214 225 L HN 0.177 nan 8.230 nan 0.000 0.476 226 N N 0.406 119.079 118.700 -0.046 0.000 2.420 226 N HA 0.013 4.753 4.740 -0.000 0.000 0.249 226 N C 0.498 176.031 175.510 0.038 0.000 1.033 226 N CA -0.109 52.879 53.050 -0.103 0.000 0.944 226 N CB 0.800 39.011 38.487 -0.459 0.000 1.113 226 N HN 0.521 nan 8.380 nan 0.000 0.502 227 F N 3.946 123.886 119.950 -0.015 0.000 2.091 227 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 227 F C 1.954 177.793 175.800 0.065 0.000 1.103 227 F CA 1.723 59.744 58.000 0.036 0.000 1.228 227 F CB -0.464 38.565 39.000 0.048 0.000 0.984 227 F HN 0.459 nan 8.300 nan 0.000 0.477 228 T N -0.842 113.720 114.554 0.013 0.000 2.720 228 T HA -0.259 4.090 4.350 -0.000 0.000 0.268 228 T C 1.776 176.517 174.700 0.067 0.000 1.037 228 T CA 2.034 64.135 62.100 0.002 0.000 1.144 228 T CB -0.778 68.170 68.868 0.133 0.000 0.864 228 T HN 0.535 nan 8.240 nan 0.000 0.444 229 H N 0.072 119.097 119.070 -0.074 0.000 2.357 229 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 229 H C 2.755 178.039 175.328 -0.074 0.000 1.082 229 H CA 0.584 56.591 56.048 -0.068 0.000 1.342 229 H CB -0.274 29.449 29.762 -0.065 0.000 1.389 229 H HN 0.433 nan 8.280 nan 0.000 0.511 230 G N 1.732 110.558 108.800 0.045 0.000 2.421 230 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.216 230 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.216 230 G C 1.773 176.619 174.900 -0.089 0.000 1.171 230 G CA 1.124 46.215 45.100 -0.016 0.000 0.775 230 G HN 0.523 nan 8.290 nan 0.000 0.543 231 I N -1.251 119.162 120.570 -0.262 0.000 2.676 231 I HA 0.238 4.407 4.170 -0.000 0.000 0.259 231 I C 2.689 178.787 176.117 -0.031 0.000 1.194 231 I CA 1.192 62.348 61.300 -0.240 0.000 1.473 231 I CB -0.185 37.505 38.000 -0.516 0.000 1.096 231 I HN 0.117 nan 8.210 nan 0.000 0.443 232 A N 0.840 123.690 122.820 0.049 0.000 1.930 232 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 232 A C 2.453 180.163 177.584 0.209 0.000 1.175 232 A CA 1.796 53.976 52.037 0.238 0.000 0.627 232 A CB -0.673 18.458 19.000 0.217 0.000 0.815 232 A HN 0.641 nan 8.150 nan 0.000 0.443 233 Q N -0.823 119.045 119.800 0.114 0.000 2.123 233 Q HA -0.016 4.324 4.340 -0.000 0.000 0.199 233 Q C 2.214 178.363 176.000 0.248 0.000 0.966 233 Q CA 1.085 56.993 55.803 0.176 0.000 0.845 233 Q CB -0.258 28.529 28.738 0.082 0.000 0.907 233 Q HN 0.620 nan 8.270 nan 0.000 0.439 234 A N 0.897 123.806 122.820 0.149 0.000 1.877 234 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 234 A C 2.021 179.701 177.584 0.161 0.000 1.186 234 A CA 0.921 53.029 52.037 0.118 0.000 0.620 234 A CB -0.798 18.235 19.000 0.055 0.000 0.822 234 A HN 0.461 nan 8.150 nan 0.000 0.443 235 L N -2.118 119.230 121.223 0.209 0.000 2.012 235 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 235 L C 2.527 179.565 176.870 0.279 0.000 1.073 235 L CA 2.165 57.170 54.840 0.274 0.000 0.748 235 L CB -0.464 41.800 42.059 0.343 0.000 0.891 235 L HN 0.809 nan 8.230 nan 0.000 0.431 236 W N 0.600 121.953 121.300 0.087 0.000 2.342 236 W HA -0.237 4.422 4.660 -0.000 0.000 0.297 236 W C 2.159 178.680 176.519 0.003 0.000 1.213 236 W CA 1.812 59.146 57.345 -0.018 0.000 1.251 236 W CB -0.101 29.293 29.460 -0.111 0.000 1.136 236 W HN 0.128 nan 8.180 nan 0.000 0.526 237 A N 0.028 122.804 122.820 -0.073 0.000 2.251 237 A HA 0.087 4.407 4.320 -0.000 0.000 0.209 237 A C 0.592 178.119 177.584 -0.095 0.000 1.187 237 A CA 0.770 52.678 52.037 -0.214 0.000 0.823 237 A CB -0.649 18.324 19.000 -0.045 0.000 0.846 237 A HN 0.406 nan 8.150 nan 0.000 0.486 238 E N -0.623 119.576 120.200 -0.003 0.000 2.271 238 E HA -0.168 4.182 4.350 -0.000 0.000 0.223 238 E C -0.475 176.226 176.600 0.168 0.000 1.223 238 E CA 0.484 56.939 56.400 0.093 0.000 0.704 238 E CB -0.860 28.869 29.700 0.047 0.000 1.194 238 E HN 0.432 nan 8.360 nan 0.000 0.375 239 K N 0.266 120.743 120.400 0.127 0.000 2.564 239 K HA 0.149 4.469 4.320 -0.000 0.000 0.201 239 K C -0.068 176.534 176.600 0.002 0.000 1.086 239 K CA -0.420 55.856 56.287 -0.017 0.000 1.062 239 K CB 0.516 32.940 32.500 -0.127 0.000 0.849 239 K HN 0.117 nan 8.250 nan 0.000 0.529 240 L N 2.126 123.491 121.223 0.237 0.000 2.387 240 L HA 0.261 4.601 4.340 -0.000 0.000 0.267 240 L C 0.303 177.498 176.870 0.542 0.000 1.197 240 L CA 0.015 55.016 54.840 0.267 0.000 1.070 240 L CB -0.415 41.752 42.059 0.181 0.000 1.349 240 L HN -0.082 nan 8.230 nan 0.000 0.422 241 F N 2.017 122.102 119.950 0.225 0.000 2.416 241 F HA 0.151 4.678 4.527 -0.000 0.000 0.296 241 F C 1.315 177.345 175.800 0.382 0.000 1.099 241 F CA 0.233 58.389 58.000 0.260 0.000 1.427 241 F CB -0.516 38.596 39.000 0.188 0.000 1.079 241 F HN 0.526 nan 8.300 nan 0.000 0.536 242 H N -1.880 117.435 119.070 0.408 0.000 2.932 242 H HA 0.494 5.050 4.556 -0.000 0.000 0.307 242 H C -1.467 173.912 175.328 0.084 0.000 1.391 242 H CA -0.783 55.435 56.048 0.284 0.000 1.130 242 H CB 2.052 31.922 29.762 0.179 0.000 1.836 242 H HN -0.064 nan 8.280 nan 0.000 0.522 243 I N 1.944 122.433 120.570 -0.135 0.000 2.775 243 I HA 0.170 4.340 4.170 -0.000 0.000 0.295 243 I C -1.633 174.445 176.117 -0.065 0.000 1.287 243 I CA -0.564 60.668 61.300 -0.113 0.000 1.029 243 I CB 2.128 39.910 38.000 -0.363 0.000 1.282 243 I HN 0.436 nan 8.210 nan 0.000 0.426 244 D N 7.798 128.208 120.400 0.017 0.000 2.344 244 D HA 0.555 5.195 4.640 -0.000 0.000 0.239 244 D C -0.898 175.291 176.300 -0.185 0.000 1.064 244 D CA 0.077 54.059 54.000 -0.030 0.000 0.829 244 D CB 2.005 42.816 40.800 0.018 0.000 1.129 244 D HN 0.306 nan 8.370 nan 0.000 0.506 245 L N 3.045 124.092 121.223 -0.294 0.000 2.334 245 L HA 0.585 4.925 4.340 -0.000 0.000 0.276 245 L C 0.225 177.099 176.870 0.006 0.000 1.014 245 L CA -0.788 53.903 54.840 -0.249 0.000 0.815 245 L CB 1.259 42.933 42.059 -0.642 0.000 1.268 245 L HN 0.421 nan 8.230 nan 0.000 0.428 246 N N 1.051 119.834 118.700 0.139 0.000 3.427 246 N HA 0.558 5.297 4.740 -0.000 0.000 0.313 246 N C -1.078 174.485 175.510 0.089 0.000 1.491 246 N CA -0.544 52.587 53.050 0.135 0.000 0.870 246 N CB 1.104 39.606 38.487 0.024 0.000 1.763 246 N HN 0.565 nan 8.380 nan 0.000 0.502 247 G N -1.407 107.401 108.800 0.012 0.000 2.571 247 G HA2 0.567 4.527 3.960 -0.000 0.000 0.304 247 G HA3 0.567 4.527 3.960 -0.000 0.000 0.304 247 G C -1.787 173.076 174.900 -0.061 0.000 1.314 247 G CA -0.328 44.752 45.100 -0.033 0.000 0.975 247 G HN 0.636 nan 8.290 nan 0.000 0.485 248 Q N 0.016 119.767 119.800 -0.081 0.000 2.289 248 Q HA 0.510 4.850 4.340 -0.000 0.000 0.270 248 Q C -0.707 175.239 176.000 -0.090 0.000 1.038 248 Q CA -0.542 55.197 55.803 -0.105 0.000 0.812 248 Q CB 1.559 30.232 28.738 -0.109 0.000 1.300 248 Q HN 0.503 nan 8.270 nan 0.000 0.427 249 R N 2.670 123.107 120.500 -0.105 0.000 3.050 249 R HA 0.689 5.029 4.340 -0.000 0.000 0.275 249 R C -0.328 175.922 176.300 -0.084 0.000 1.373 249 R CA 0.076 56.129 56.100 -0.078 0.000 1.612 249 R CB 0.751 31.015 30.300 -0.059 0.000 1.218 249 R HN 0.914 nan 8.270 nan 0.000 0.621 250 G N 1.130 109.885 108.800 -0.076 0.000 2.525 250 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.685 250 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.685 250 G C -0.616 174.240 174.900 -0.073 0.000 1.290 250 G CA -1.144 43.918 45.100 -0.064 0.000 0.915 250 G HN 0.304 nan 8.290 nan 0.000 0.548 251 I N 2.232 122.773 120.570 -0.048 0.000 2.294 251 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 251 I C 0.787 176.882 176.117 -0.037 0.000 1.098 251 I CA 0.279 61.556 61.300 -0.039 0.000 1.277 251 I CB 0.162 38.151 38.000 -0.019 0.000 1.434 251 I HN 0.837 nan 8.210 nan 0.000 0.498 252 K N 5.064 125.426 120.400 -0.063 0.000 2.652 252 K HA 0.248 4.568 4.320 -0.000 0.000 0.276 252 K C -0.832 175.729 176.600 -0.065 0.000 0.934 252 K CA -1.018 55.250 56.287 -0.031 0.000 0.719 252 K CB 0.473 32.950 32.500 -0.038 0.000 1.387 252 K HN 0.174 nan 8.250 nan 0.000 0.338 253 Y N 0.631 120.931 120.300 -0.001 0.000 2.641 253 Y HA 0.151 4.701 4.550 -0.001 0.000 0.351 253 Y C 0.070 175.959 175.900 -0.018 0.000 1.269 253 Y CA -0.269 57.828 58.100 -0.005 0.000 1.485 253 Y CB -0.057 38.412 38.460 0.015 0.000 1.364 253 Y HN 0.604 nan 8.280 nan 0.000 0.651 254 D N 1.956 122.345 120.400 -0.018 0.000 2.348 254 D HA 0.038 4.678 4.640 -0.000 0.000 0.259 254 D C 0.518 176.740 176.300 -0.130 0.000 1.296 254 D CA 0.274 54.220 54.000 -0.090 0.000 0.931 254 D CB 0.664 41.449 40.800 -0.025 0.000 1.067 254 D HN 0.697 nan 8.370 nan 0.000 0.503 255 Q N 1.923 121.540 119.800 -0.304 0.000 2.049 255 Q HA -0.084 4.255 4.340 -0.000 0.000 0.198 255 Q C -0.027 175.902 176.000 -0.118 0.000 0.971 255 Q CA 0.760 56.425 55.803 -0.229 0.000 0.833 255 Q CB 0.183 28.739 28.738 -0.304 0.000 0.896 255 Q HN 0.549 nan 8.270 nan 0.000 0.434 256 D N 0.202 120.531 120.400 -0.118 0.000 2.705 256 D HA -0.146 4.494 4.640 -0.000 0.000 0.240 256 D C -0.890 175.399 176.300 -0.018 0.000 1.137 256 D CA 0.569 54.514 54.000 -0.092 0.000 0.677 256 D CB -1.300 39.399 40.800 -0.168 0.000 1.049 256 D HN 0.183 nan 8.370 nan 0.000 0.427 257 L N -1.026 120.199 121.223 0.003 0.000 2.479 257 L HA 0.367 4.707 4.340 -0.000 0.000 0.249 257 L C 1.334 178.235 176.870 0.051 0.000 1.178 257 L CA -1.016 53.851 54.840 0.046 0.000 0.811 257 L CB 0.388 42.471 42.059 0.040 0.000 1.187 257 L HN -0.196 nan 8.230 nan 0.000 0.480 258 V N 0.846 120.710 119.914 -0.083 0.000 2.763 258 V HA -0.134 3.985 4.120 -0.000 0.000 0.306 258 V C 0.193 176.192 176.094 -0.158 0.000 1.059 258 V CA 0.040 62.134 62.300 -0.344 0.000 1.138 258 V CB 0.353 31.667 31.823 -0.849 0.000 0.940 258 V HN 0.390 nan 8.190 nan 0.000 0.489 259 F N 4.267 124.083 119.950 -0.224 0.000 2.602 259 F HA 0.440 4.966 4.527 -0.000 0.000 0.385 259 F C 1.241 177.038 175.800 -0.005 0.000 1.063 259 F CA 1.165 59.143 58.000 -0.036 0.000 1.233 259 F CB 0.198 39.290 39.000 0.152 0.000 1.067 259 F HN 0.790 nan 8.300 nan 0.000 0.564 260 G N 4.294 112.781 108.800 -0.522 0.000 2.213 260 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.236 260 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.236 260 G C 0.981 175.848 174.900 -0.056 0.000 0.991 260 G CA 0.284 45.161 45.100 -0.371 0.000 0.629 260 G HN 0.815 nan 8.290 nan 0.000 0.517 261 H N 0.737 119.703 119.070 -0.175 0.000 2.547 261 H HA 0.294 4.849 4.556 -0.000 0.000 0.266 261 H C 2.031 177.300 175.328 -0.099 0.000 0.988 261 H CA 0.473 56.455 56.048 -0.110 0.000 1.147 261 H CB 0.547 30.266 29.762 -0.072 0.000 1.365 261 H HN 0.520 nan 8.280 nan 0.000 0.589 262 G N 0.198 108.986 108.800 -0.019 0.000 3.345 262 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.202 262 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.202 262 G C -0.506 174.351 174.900 -0.071 0.000 1.740 262 G CA -0.250 44.819 45.100 -0.051 0.000 0.806 262 G HN 0.129 nan 8.290 nan 0.000 0.718 263 D N 0.716 121.074 120.400 -0.070 0.000 2.365 263 D HA 0.188 4.828 4.640 -0.000 0.000 0.237 263 D C 1.300 177.561 176.300 -0.063 0.000 1.190 263 D CA -0.586 53.383 54.000 -0.051 0.000 0.867 263 D CB 1.333 42.116 40.800 -0.027 0.000 1.050 263 D HN 0.006 nan 8.370 nan 0.000 0.491 264 L N 4.092 125.272 121.223 -0.072 0.000 1.976 264 L HA -0.134 4.205 4.340 -0.000 0.000 0.209 264 L C 2.070 178.929 176.870 -0.020 0.000 1.071 264 L CA 1.928 56.715 54.840 -0.087 0.000 0.746 264 L CB -0.961 41.038 42.059 -0.101 0.000 0.890 264 L HN 0.453 nan 8.230 nan 0.000 0.432 265 T N -1.458 113.111 114.554 0.025 0.000 2.720 265 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 265 T C 2.095 176.958 174.700 0.272 0.000 1.037 265 T CA 1.647 63.831 62.100 0.141 0.000 1.144 265 T CB -0.469 68.473 68.868 0.123 0.000 0.864 265 T HN 0.450 nan 8.240 nan 0.000 0.444 266 S N 0.878 116.682 115.700 0.174 0.000 2.356 266 S HA -0.087 4.382 4.470 -0.000 0.000 0.223 266 S C 2.431 177.158 174.600 0.212 0.000 1.032 266 S CA 1.354 59.675 58.200 0.202 0.000 1.005 266 S CB -0.619 62.655 63.200 0.123 0.000 0.867 266 S HN 0.521 nan 8.310 nan 0.000 0.449 267 A N 1.030 123.903 122.820 0.088 0.000 1.892 267 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 267 A C 1.988 179.632 177.584 0.102 0.000 1.188 267 A CA 1.945 53.979 52.037 -0.004 0.000 0.631 267 A CB -1.297 17.434 19.000 -0.448 0.000 0.822 267 A HN 0.689 nan 8.150 nan 0.000 0.447 268 F N -0.297 119.598 119.950 -0.091 0.000 2.065 268 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 268 F C 1.908 177.590 175.800 -0.198 0.000 1.112 268 F CA 1.922 59.808 58.000 -0.189 0.000 1.212 268 F CB -0.644 38.163 39.000 -0.321 0.000 0.975 268 F HN 0.204 nan 8.300 nan 0.000 0.476 269 F N 0.388 120.264 119.950 -0.123 0.000 2.234 269 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 269 F C 2.536 178.282 175.800 -0.090 0.000 1.087 269 F CA 1.807 59.709 58.000 -0.162 0.000 1.340 269 F CB -1.244 37.764 39.000 0.013 0.000 1.031 269 F HN -0.070 nan 8.300 nan 0.000 0.500 270 T N -0.628 114.032 114.554 0.176 0.000 2.770 270 T HA -0.114 4.235 4.350 -0.000 0.000 0.263 270 T C 2.287 177.028 174.700 0.069 0.000 1.039 270 T CA 1.334 63.543 62.100 0.181 0.000 1.142 270 T CB -0.552 68.556 68.868 0.401 0.000 0.868 270 T HN 0.001 nan 8.240 nan 0.000 0.435 271 V N 1.982 121.906 119.914 0.017 0.000 2.332 271 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 271 V C 2.352 178.328 176.094 -0.197 0.000 1.055 271 V CA 2.167 64.381 62.300 -0.143 0.000 1.038 271 V CB -0.720 30.933 31.823 -0.282 0.000 0.651 271 V HN 0.551 nan 8.190 nan 0.000 0.450 272 D N -0.372 119.836 120.400 -0.321 0.000 2.123 272 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 272 D C 2.072 178.285 176.300 -0.144 0.000 0.992 272 D CA 1.197 55.029 54.000 -0.280 0.000 0.833 272 D CB -0.140 40.415 40.800 -0.408 0.000 0.954 272 D HN 0.282 nan 8.370 nan 0.000 0.455 273 L N 0.286 121.439 121.223 -0.116 0.000 2.109 273 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 273 L C 1.998 178.768 176.870 -0.166 0.000 1.086 273 L CA 1.219 55.949 54.840 -0.183 0.000 0.760 273 L CB -0.700 41.267 42.059 -0.154 0.000 0.910 273 L HN 0.277 nan 8.230 nan 0.000 0.437 274 L N -0.529 120.652 121.223 -0.069 0.000 2.072 274 L HA -0.123 4.216 4.340 -0.000 0.000 0.205 274 L C 2.677 179.558 176.870 0.018 0.000 1.079 274 L CA 0.778 55.629 54.840 0.018 0.000 0.752 274 L CB -0.362 41.772 42.059 0.125 0.000 0.906 274 L HN 0.191 nan 8.230 nan 0.000 0.436 275 E N 0.075 120.270 120.200 -0.008 0.000 2.030 275 E HA -0.055 4.295 4.350 -0.000 0.000 0.189 275 E C 1.734 178.307 176.600 -0.046 0.000 0.974 275 E CA 0.872 57.264 56.400 -0.013 0.000 0.807 275 E CB -0.357 29.336 29.700 -0.011 0.000 0.771 275 E HN 0.419 nan 8.360 nan 0.000 0.451 276 N N 0.625 119.281 118.700 -0.072 0.000 2.467 276 N HA 0.033 4.772 4.740 -0.000 0.000 0.184 276 N C 1.125 176.587 175.510 -0.081 0.000 1.106 276 N CA 0.861 53.871 53.050 -0.066 0.000 0.892 276 N CB 0.747 39.194 38.487 -0.067 0.000 0.969 276 N HN 0.190 nan 8.380 nan 0.000 0.454 277 G N 1.121 109.830 108.800 -0.151 0.000 2.601 277 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 277 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 277 G C -0.643 174.076 174.900 -0.302 0.000 1.294 277 G CA -0.447 44.497 45.100 -0.260 0.000 0.912 277 G HN 0.164 nan 8.290 nan 0.000 0.574 278 F N 1.617 121.592 119.950 0.041 0.000 2.396 278 F HA 0.477 5.003 4.527 -0.000 0.000 0.343 278 F C -0.436 175.385 175.800 0.036 0.000 1.104 278 F CA -1.378 56.641 58.000 0.031 0.000 1.161 278 F CB 1.036 40.059 39.000 0.038 0.000 1.146 278 F HN 0.165 nan 8.300 nan 0.000 0.522 279 P HA -0.219 nan 4.420 nan 0.000 0.218 279 P C 0.638 178.076 177.300 0.231 0.000 1.154 279 P CA 1.608 64.774 63.100 0.109 0.000 0.872 279 P CB 0.197 31.834 31.700 -0.104 0.000 0.790 280 N N -1.218 117.611 118.700 0.214 0.000 2.268 280 N HA 0.215 4.955 4.740 -0.000 0.000 0.204 280 N C 0.809 176.428 175.510 0.182 0.000 1.124 280 N CA 0.871 54.056 53.050 0.225 0.000 0.838 280 N CB 0.603 39.190 38.487 0.167 0.000 0.994 280 N HN 0.148 nan 8.380 nan 0.000 0.489 281 G N -0.588 108.337 108.800 0.208 0.000 2.662 281 G HA2 0.305 4.264 3.960 -0.000 0.000 0.686 281 G HA3 0.305 4.264 3.960 -0.000 0.000 0.686 281 G C -0.235 174.799 174.900 0.224 0.000 1.271 281 G CA -0.550 44.659 45.100 0.182 0.000 0.816 281 G HN 0.573 nan 8.290 nan 0.000 0.608 282 G N 0.224 109.157 108.800 0.220 0.000 2.368 282 G HA2 0.681 4.640 3.960 -0.000 0.000 0.302 282 G HA3 0.681 4.640 3.960 -0.000 0.000 0.302 282 G C -2.732 172.336 174.900 0.279 0.000 1.329 282 G CA 0.333 45.583 45.100 0.249 0.000 0.935 282 G HN 1.356 nan 8.290 nan 0.000 0.590 283 P HA 0.421 nan 4.420 nan 0.000 0.270 283 P C -0.882 176.551 177.300 0.222 0.000 1.223 283 P CA 0.021 63.249 63.100 0.213 0.000 0.785 283 P CB 0.737 32.547 31.700 0.184 0.000 0.923 284 K N 0.720 121.194 120.400 0.125 0.000 2.375 284 K HA 0.275 4.595 4.320 -0.000 0.000 0.249 284 K C -0.976 175.678 176.600 0.090 0.000 0.942 284 K CA -0.816 55.509 56.287 0.064 0.000 0.806 284 K CB 1.828 34.339 32.500 0.018 0.000 1.227 284 K HN 0.479 nan 8.250 nan 0.000 0.430 285 Y N 1.501 121.779 120.300 -0.036 0.000 2.359 285 Y HA 0.059 4.609 4.550 -0.000 0.000 0.334 285 Y C 0.950 176.816 175.900 -0.057 0.000 1.058 285 Y CA 0.547 58.632 58.100 -0.027 0.000 1.244 285 Y CB 0.792 39.233 38.460 -0.031 0.000 1.187 285 Y HN 0.657 nan 8.280 nan 0.000 0.510 286 T N 1.370 115.485 114.554 -0.732 0.000 2.985 286 T HA 0.316 4.666 4.350 -0.000 0.000 0.254 286 T C 1.058 175.270 174.700 -0.814 0.000 1.021 286 T CA 0.192 61.902 62.100 -0.650 0.000 0.957 286 T CB -0.149 68.514 68.868 -0.342 0.000 1.047 286 T HN 0.762 nan 8.240 nan 0.000 0.511 287 G N 3.031 111.134 108.800 -1.162 0.000 2.527 287 G HA2 0.447 4.406 3.960 -0.000 0.000 0.279 287 G HA3 0.447 4.406 3.960 -0.000 0.000 0.279 287 G C -2.416 172.336 174.900 -0.245 0.000 1.374 287 G CA -1.061 43.719 45.100 -0.533 0.000 1.053 287 G HN 0.210 nan 8.290 nan 0.000 0.539 288 P HA 0.245 nan 4.420 nan 0.000 0.269 288 P C -0.659 176.574 177.300 -0.111 0.000 1.215 288 P CA -0.305 62.768 63.100 -0.046 0.000 0.780 288 P CB 0.595 32.318 31.700 0.038 0.000 0.898 289 R N 1.458 121.839 120.500 -0.199 0.000 2.280 289 R HA 0.272 4.612 4.340 -0.000 0.000 0.326 289 R C 0.154 176.118 176.300 -0.560 0.000 1.080 289 R CA -0.219 55.650 56.100 -0.386 0.000 1.002 289 R CB -0.825 29.177 30.300 -0.497 0.000 1.136 289 R HN 0.530 nan 8.270 nan 0.000 0.509 290 H N 3.057 121.723 119.070 -0.674 0.000 2.458 290 H HA 0.296 4.852 4.556 -0.000 0.000 0.330 290 H C -0.856 174.013 175.328 -0.764 0.000 1.111 290 H CA -0.671 55.026 56.048 -0.585 0.000 1.245 290 H CB 0.766 30.421 29.762 -0.178 0.000 1.456 290 H HN 0.272 nan 8.280 nan 0.000 0.488 291 F N 3.379 122.827 119.950 -0.836 0.000 2.332 291 F HA 0.103 4.629 4.527 -0.000 0.000 0.368 291 F C 0.285 175.738 175.800 -0.578 0.000 1.110 291 F CA -0.895 56.704 58.000 -0.668 0.000 1.087 291 F CB 0.961 39.509 39.000 -0.753 0.000 1.235 291 F HN 0.502 nan 8.300 nan 0.000 0.470 292 D N 4.607 124.883 120.400 -0.208 0.000 2.493 292 D HA 0.196 4.836 4.640 -0.000 0.000 0.235 292 D C -1.038 175.296 176.300 0.057 0.000 1.117 292 D CA -0.197 53.769 54.000 -0.057 0.000 0.930 292 D CB 0.025 40.881 40.800 0.093 0.000 1.010 292 D HN 0.372 nan 8.370 nan 0.000 0.514 293 Y N -0.015 120.215 120.300 -0.117 0.000 2.669 293 Y HA 0.692 5.241 4.550 -0.001 0.000 0.335 293 Y C -1.434 174.393 175.900 -0.123 0.000 1.116 293 Y CA -1.322 56.712 58.100 -0.109 0.000 1.081 293 Y CB 1.295 39.710 38.460 -0.075 0.000 1.297 293 Y HN -0.079 nan 8.280 nan 0.000 0.484 294 K N 2.274 122.328 120.400 -0.577 0.000 2.471 294 K HA 0.424 4.744 4.320 -0.000 0.000 0.252 294 K C -3.060 173.349 176.600 -0.318 0.000 0.938 294 K CA -2.003 53.928 56.287 -0.593 0.000 0.796 294 K CB 2.204 34.222 32.500 -0.803 0.000 1.161 294 K HN 0.399 nan 8.250 nan 0.000 0.425 295 P HA 0.027 nan 4.420 nan 0.000 0.267 295 P C -0.711 176.687 177.300 0.163 0.000 1.209 295 P CA -0.041 63.062 63.100 0.005 0.000 0.763 295 P CB 0.655 32.290 31.700 -0.108 0.000 0.816 296 S N 2.961 118.749 115.700 0.148 0.000 2.571 296 S HA -0.108 4.362 4.470 -0.000 0.000 0.298 296 S C 1.629 176.337 174.600 0.180 0.000 1.280 296 S CA -0.107 58.209 58.200 0.195 0.000 1.052 296 S CB 0.161 63.435 63.200 0.124 0.000 0.799 296 S HN 0.540 nan 8.310 nan 0.000 0.501 297 R N 1.438 122.071 120.500 0.222 0.000 2.328 297 R HA -0.098 4.242 4.340 -0.000 0.000 0.207 297 R C 1.595 177.870 176.300 -0.041 0.000 1.056 297 R CA 1.640 57.735 56.100 -0.009 0.000 1.016 297 R CB -0.977 29.289 30.300 -0.058 0.000 0.872 297 R HN 0.747 nan 8.270 nan 0.000 0.471 298 T N -2.429 112.128 114.554 0.005 0.000 2.951 298 T HA -0.031 4.318 4.350 -0.000 0.000 0.268 298 T C 0.086 174.770 174.700 -0.026 0.000 1.073 298 T CA 0.494 62.591 62.100 -0.006 0.000 1.134 298 T CB -0.130 68.749 68.868 0.018 0.000 0.884 298 T HN 0.157 nan 8.240 nan 0.000 0.479 299 D N 1.343 121.718 120.400 -0.041 0.000 2.210 299 D HA 0.593 5.233 4.640 -0.000 0.000 0.249 299 D C 0.675 176.900 176.300 -0.125 0.000 1.062 299 D CA -0.176 53.787 54.000 -0.062 0.000 0.891 299 D CB 1.221 41.990 40.800 -0.052 0.000 1.186 299 D HN 0.365 nan 8.370 nan 0.000 0.432 300 G N -0.040 108.705 108.800 -0.091 0.000 2.525 300 G HA2 0.075 4.035 3.960 -0.000 0.000 0.287 300 G HA3 0.075 4.035 3.960 -0.000 0.000 0.287 300 G C 0.253 175.059 174.900 -0.157 0.000 1.350 300 G CA -0.260 44.782 45.100 -0.096 0.000 1.039 300 G HN 0.488 nan 8.290 nan 0.000 0.513 301 Y N -0.409 119.859 120.300 -0.054 0.000 2.315 301 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 301 Y C 2.726 178.609 175.900 -0.028 0.000 1.154 301 Y CA 1.752 59.804 58.100 -0.080 0.000 1.229 301 Y CB 0.211 38.693 38.460 0.036 0.000 0.980 301 Y HN 0.383 nan 8.280 nan 0.000 0.540 302 D N -0.936 119.570 120.400 0.178 0.000 2.117 302 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 302 D C 2.380 178.732 176.300 0.086 0.000 0.987 302 D CA 1.428 55.536 54.000 0.179 0.000 0.829 302 D CB -0.580 40.298 40.800 0.129 0.000 0.961 302 D HN 0.455 nan 8.370 nan 0.000 0.460 303 G N 1.135 109.934 108.800 -0.001 0.000 2.440 303 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 303 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 303 G C 1.914 176.744 174.900 -0.117 0.000 1.154 303 G CA 0.895 45.968 45.100 -0.044 0.000 0.767 303 G HN 0.216 nan 8.290 nan 0.000 0.552 304 V N -0.190 119.548 119.914 -0.293 0.000 2.287 304 V HA -0.208 3.911 4.120 -0.000 0.000 0.248 304 V C 2.460 178.294 176.094 -0.434 0.000 1.053 304 V CA 2.037 64.033 62.300 -0.506 0.000 1.027 304 V CB -0.739 30.530 31.823 -0.923 0.000 0.646 304 V HN 0.669 nan 8.190 nan 0.000 0.447 305 W N -0.382 120.938 121.300 0.033 0.000 2.518 305 W HA -0.006 4.654 4.660 -0.000 0.000 0.273 305 W C 2.204 178.705 176.519 -0.029 0.000 1.247 305 W CA 0.318 57.660 57.345 -0.006 0.000 1.288 305 W CB -0.442 29.027 29.460 0.015 0.000 1.107 305 W HN 0.203 nan 8.180 nan 0.000 0.586 306 D N 0.573 121.053 120.400 0.133 0.000 2.088 306 D HA -0.224 4.415 4.640 -0.000 0.000 0.191 306 D C 2.384 178.686 176.300 0.005 0.000 0.992 306 D CA 2.528 56.567 54.000 0.065 0.000 0.831 306 D CB -0.925 39.907 40.800 0.052 0.000 0.973 306 D HN 0.084 nan 8.370 nan 0.000 0.447 307 S N 0.651 116.342 115.700 -0.015 0.000 2.374 307 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 307 S C 2.193 176.682 174.600 -0.186 0.000 1.037 307 S CA 1.867 60.031 58.200 -0.059 0.000 1.024 307 S CB -0.576 62.691 63.200 0.111 0.000 0.861 307 S HN 0.266 nan 8.310 nan 0.000 0.456 308 A N 2.454 125.225 122.820 -0.082 0.000 1.883 308 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 308 A C 2.278 179.752 177.584 -0.184 0.000 1.186 308 A CA 1.983 53.914 52.037 -0.178 0.000 0.624 308 A CB -0.810 18.062 19.000 -0.213 0.000 0.822 308 A HN 0.725 nan 8.150 nan 0.000 0.444 309 K N -0.443 119.895 120.400 -0.104 0.000 2.103 309 K HA 0.051 4.370 4.320 -0.000 0.000 0.204 309 K C 2.099 178.621 176.600 -0.129 0.000 1.052 309 K CA 1.165 57.408 56.287 -0.074 0.000 0.945 309 K CB -0.355 32.144 32.500 -0.002 0.000 0.722 309 K HN 0.307 nan 8.250 nan 0.000 0.443 310 A N 1.822 124.549 122.820 -0.154 0.000 1.908 310 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 310 A C 1.867 179.275 177.584 -0.294 0.000 1.181 310 A CA 1.729 53.666 52.037 -0.167 0.000 0.627 310 A CB -0.778 18.133 19.000 -0.149 0.000 0.818 310 A HN 0.419 nan 8.150 nan 0.000 0.445 311 N N -0.024 118.359 118.700 -0.529 0.000 2.018 311 N HA -0.205 4.535 4.740 -0.000 0.000 0.196 311 N C 1.834 176.855 175.510 -0.816 0.000 1.043 311 N CA 2.178 54.701 53.050 -0.879 0.000 0.856 311 N CB -0.462 37.056 38.487 -1.615 0.000 1.042 311 N HN 0.614 nan 8.380 nan 0.000 0.423 312 M N 0.252 119.404 119.600 -0.746 0.000 2.175 312 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 312 M C 2.281 178.473 176.300 -0.179 0.000 1.063 312 M CA 0.956 55.841 55.300 -0.692 0.000 1.119 312 M CB -0.225 32.044 32.600 -0.552 0.000 1.377 312 M HN -0.026 nan 8.290 nan 0.000 0.415 313 S N 0.485 116.134 115.700 -0.085 0.000 2.348 313 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 313 S C 1.985 176.636 174.600 0.086 0.000 1.033 313 S CA 1.227 59.444 58.200 0.029 0.000 1.010 313 S CB -0.167 63.040 63.200 0.012 0.000 0.891 313 S HN 0.353 nan 8.310 nan 0.000 0.442 314 M N 0.164 119.803 119.600 0.065 0.000 2.073 314 M HA -0.128 4.352 4.480 -0.000 0.000 0.258 314 M C 2.007 178.450 176.300 0.238 0.000 1.070 314 M CA 1.645 57.013 55.300 0.114 0.000 1.103 314 M CB -1.416 31.242 32.600 0.096 0.000 1.321 314 M HN 0.400 nan 8.290 nan 0.000 0.405 315 Y N 0.885 121.342 120.300 0.262 0.000 2.128 315 Y HA -0.237 4.312 4.550 -0.000 0.000 0.284 315 Y C 2.261 178.344 175.900 0.304 0.000 1.154 315 Y CA 1.836 60.174 58.100 0.398 0.000 1.149 315 Y CB -0.439 38.250 38.460 0.382 0.000 0.976 315 Y HN 0.123 nan 8.280 nan 0.000 0.505 316 L N -0.784 120.725 121.223 0.476 0.000 2.046 316 L HA -0.258 4.081 4.340 -0.000 0.000 0.208 316 L C 2.476 179.463 176.870 0.194 0.000 1.077 316 L CA 1.243 56.299 54.840 0.360 0.000 0.747 316 L CB -0.642 41.623 42.059 0.345 0.000 0.896 316 L HN 0.305 nan 8.230 nan 0.000 0.432 317 L N -0.587 120.725 121.223 0.148 0.000 2.046 317 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 317 L C 2.501 179.424 176.870 0.088 0.000 1.077 317 L CA 1.258 56.156 54.840 0.097 0.000 0.747 317 L CB -0.310 41.793 42.059 0.073 0.000 0.896 317 L HN 0.266 nan 8.230 nan 0.000 0.432 318 L N -0.456 120.814 121.223 0.079 0.000 2.056 318 L HA -0.240 4.099 4.340 -0.000 0.000 0.207 318 L C 2.676 179.582 176.870 0.060 0.000 1.078 318 L CA 1.273 56.167 54.840 0.090 0.000 0.749 318 L CB -0.522 41.571 42.059 0.057 0.000 0.901 318 L HN 0.237 nan 8.230 nan 0.000 0.433 319 K N 0.490 120.871 120.400 -0.032 0.000 2.063 319 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 319 K C 2.082 178.718 176.600 0.059 0.000 1.048 319 K CA 2.007 58.279 56.287 -0.025 0.000 0.928 319 K CB -0.080 32.441 32.500 0.034 0.000 0.713 319 K HN 0.382 nan 8.250 nan 0.000 0.442 320 E N 0.564 120.820 120.200 0.093 0.000 2.051 320 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 320 E C 2.026 178.705 176.600 0.131 0.000 0.991 320 E CA 1.137 57.599 56.400 0.102 0.000 0.799 320 E CB -0.021 29.737 29.700 0.097 0.000 0.748 320 E HN 0.268 nan 8.360 nan 0.000 0.449 321 R N 0.373 120.971 120.500 0.165 0.000 2.081 321 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 321 R C 2.519 179.048 176.300 0.380 0.000 1.131 321 R CA 1.485 57.731 56.100 0.243 0.000 0.960 321 R CB -0.433 29.975 30.300 0.179 0.000 0.856 321 R HN 0.285 nan 8.270 nan 0.000 0.436 322 A N 0.769 123.799 122.820 0.350 0.000 1.933 322 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 322 A C 2.107 179.772 177.584 0.135 0.000 1.175 322 A CA 1.211 53.337 52.037 0.149 0.000 0.628 322 A CB -0.467 18.401 19.000 -0.220 0.000 0.814 322 A HN 0.194 nan 8.150 nan 0.000 0.444 323 L N -1.187 120.087 121.223 0.084 0.000 2.131 323 L HA -0.083 4.256 4.340 -0.000 0.000 0.206 323 L C 3.059 179.957 176.870 0.046 0.000 1.087 323 L CA 0.872 55.737 54.840 0.042 0.000 0.767 323 L CB -0.501 41.581 42.059 0.039 0.000 0.917 323 L HN 0.420 nan 8.230 nan 0.000 0.441 324 A N 0.054 122.931 122.820 0.095 0.000 1.930 324 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 324 A C 2.139 179.664 177.584 -0.099 0.000 1.175 324 A CA 1.229 53.321 52.037 0.092 0.000 0.627 324 A CB -0.714 18.419 19.000 0.221 0.000 0.815 324 A HN 0.391 nan 8.150 nan 0.000 0.443 325 F N 1.102 120.837 119.950 -0.358 0.000 2.046 325 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 325 F C 2.139 177.759 175.800 -0.300 0.000 1.123 325 F CA 2.063 59.694 58.000 -0.615 0.000 1.199 325 F CB -0.333 38.603 39.000 -0.107 0.000 0.972 325 F HN 0.074 nan 8.300 nan 0.000 0.474 326 R N 0.735 120.972 120.500 -0.439 0.000 2.189 326 R HA 0.108 4.448 4.340 -0.000 0.000 0.218 326 R C 2.185 178.364 176.300 -0.201 0.000 1.074 326 R CA 0.944 56.784 56.100 -0.433 0.000 0.991 326 R CB -1.776 28.345 30.300 -0.299 0.000 0.883 326 R HN 0.453 nan 8.270 nan 0.000 0.457 327 A N 0.870 123.618 122.820 -0.120 0.000 2.123 327 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 327 A C 0.503 178.076 177.584 -0.018 0.000 1.152 327 A CA 0.057 52.067 52.037 -0.044 0.000 0.728 327 A CB -0.165 18.830 19.000 -0.008 0.000 0.814 327 A HN 0.121 nan 8.150 nan 0.000 0.464 328 D N -0.160 120.220 120.400 -0.033 0.000 2.348 328 D HA 0.222 4.861 4.640 -0.000 0.000 0.253 328 D C -1.771 174.555 176.300 0.043 0.000 1.161 328 D CA -2.074 51.958 54.000 0.053 0.000 0.876 328 D CB 1.227 42.113 40.800 0.143 0.000 1.160 328 D HN -0.024 nan 8.370 nan 0.000 0.459 329 P HA -0.131 nan 4.420 nan 0.000 0.216 329 P C 1.007 178.346 177.300 0.065 0.000 1.150 329 P CA 1.012 64.142 63.100 0.050 0.000 0.837 329 P CB 0.337 32.064 31.700 0.046 0.000 0.786 330 E N -0.458 119.794 120.200 0.087 0.000 2.051 330 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 330 E C 1.822 178.493 176.600 0.118 0.000 0.991 330 E CA 1.121 57.583 56.400 0.103 0.000 0.799 330 E CB -0.842 28.934 29.700 0.127 0.000 0.748 330 E HN -0.099 nan 8.360 nan 0.000 0.449 331 V N 0.942 120.930 119.914 0.124 0.000 2.307 331 V HA -0.241 3.878 4.120 -0.000 0.000 0.245 331 V C 2.392 178.526 176.094 0.067 0.000 1.045 331 V CA 1.779 64.143 62.300 0.106 0.000 1.024 331 V CB -0.565 31.279 31.823 0.035 0.000 0.651 331 V HN 0.325 nan 8.190 nan 0.000 0.449 332 Q N -0.232 119.603 119.800 0.058 0.000 2.170 332 Q HA -0.236 4.103 4.340 -0.000 0.000 0.203 332 Q C 2.225 178.322 176.000 0.163 0.000 0.976 332 Q CA 1.727 57.603 55.803 0.122 0.000 0.858 332 Q CB -0.240 28.556 28.738 0.096 0.000 0.907 332 Q HN 0.778 nan 8.270 nan 0.000 0.433 333 E N 0.078 120.347 120.200 0.115 0.000 2.072 333 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 333 E C 1.870 178.539 176.600 0.114 0.000 0.985 333 E CA 0.836 57.297 56.400 0.103 0.000 0.801 333 E CB 0.056 29.801 29.700 0.075 0.000 0.750 333 E HN 0.285 nan 8.360 nan 0.000 0.452 334 A N 0.949 123.840 122.820 0.117 0.000 1.902 334 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 334 A C 2.195 179.858 177.584 0.131 0.000 1.181 334 A CA 1.672 53.782 52.037 0.122 0.000 0.623 334 A CB -0.519 18.567 19.000 0.145 0.000 0.818 334 A HN 0.294 nan 8.150 nan 0.000 0.443 335 M N -0.967 118.716 119.600 0.138 0.000 2.117 335 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 335 M C 2.346 178.725 176.300 0.131 0.000 1.065 335 M CA 1.785 57.140 55.300 0.092 0.000 1.114 335 M CB -0.276 32.347 32.600 0.038 0.000 1.361 335 M HN 0.369 nan 8.290 nan 0.000 0.408 336 K N -0.069 120.486 120.400 0.259 0.000 2.031 336 K HA -0.098 4.221 4.320 -0.000 0.000 0.205 336 K C 1.794 178.492 176.600 0.162 0.000 1.049 336 K CA 1.648 58.115 56.287 0.301 0.000 0.939 336 K CB -0.234 32.416 32.500 0.249 0.000 0.717 336 K HN 0.235 nan 8.250 nan 0.000 0.438 337 T N 1.014 115.632 114.554 0.107 0.000 2.699 337 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 337 T C 1.846 176.558 174.700 0.019 0.000 1.036 337 T CA 1.925 64.052 62.100 0.046 0.000 1.147 337 T CB -0.172 68.714 68.868 0.030 0.000 0.862 337 T HN 0.242 nan 8.240 nan 0.000 0.446 338 S N -0.114 115.616 115.700 0.052 0.000 2.522 338 S HA 0.292 4.762 4.470 -0.000 0.000 0.227 338 S C 1.714 176.419 174.600 0.176 0.000 0.986 338 S CA 0.570 58.798 58.200 0.045 0.000 0.929 338 S CB -0.140 63.109 63.200 0.081 0.000 0.769 338 S HN 0.795 nan 8.310 nan 0.000 0.529 339 G N 0.956 109.852 108.800 0.160 0.000 2.160 339 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 339 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 339 G C 0.689 175.672 174.900 0.139 0.000 1.022 339 G CA 0.316 45.525 45.100 0.181 0.000 0.741 339 G HN 0.380 nan 8.290 nan 0.000 0.508 340 V N -0.603 119.341 119.914 0.050 0.000 2.343 340 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 340 V C 2.454 178.418 176.094 -0.217 0.000 1.051 340 V CA 2.613 64.838 62.300 -0.125 0.000 1.036 340 V CB -0.610 31.050 31.823 -0.272 0.000 0.654 340 V HN 0.437 nan 8.190 nan 0.000 0.451 341 F N 0.245 120.242 119.950 0.080 0.000 2.293 341 F HA -0.001 4.526 4.527 -0.000 0.000 0.297 341 F C 2.406 178.238 175.800 0.054 0.000 1.089 341 F CA 0.851 58.886 58.000 0.057 0.000 1.377 341 F CB -0.585 38.442 39.000 0.045 0.000 1.051 341 F HN 0.165 nan 8.300 nan 0.000 0.511 342 E N 0.295 120.621 120.200 0.211 0.000 2.204 342 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 342 E C 2.139 178.800 176.600 0.102 0.000 0.990 342 E CA 0.856 57.342 56.400 0.144 0.000 0.821 342 E CB -0.383 29.394 29.700 0.128 0.000 0.750 342 E HN 0.292 nan 8.360 nan 0.000 0.477 343 L N 0.858 122.129 121.223 0.080 0.000 2.079 343 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 343 L C 2.187 179.073 176.870 0.026 0.000 1.081 343 L CA 2.015 56.876 54.840 0.036 0.000 0.752 343 L CB -0.736 41.324 42.059 0.002 0.000 0.896 343 L HN 0.079 nan 8.230 nan 0.000 0.433 344 G N -1.243 107.587 108.800 0.051 0.000 2.559 344 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 344 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 344 G C 0.424 175.358 174.900 0.056 0.000 1.126 344 G CA 0.019 45.153 45.100 0.056 0.000 0.778 344 G HN 0.508 nan 8.290 nan 0.000 0.543 345 E N 1.370 121.605 120.200 0.058 0.000 2.283 345 E HA 0.337 4.687 4.350 -0.000 0.000 0.278 345 E C 0.327 176.945 176.600 0.030 0.000 1.027 345 E CA -0.400 56.028 56.400 0.046 0.000 0.843 345 E CB 0.856 30.586 29.700 0.050 0.000 1.062 345 E HN 0.180 nan 8.360 nan 0.000 0.401 346 T N 0.384 114.952 114.554 0.023 0.000 2.932 346 T HA -0.022 4.327 4.350 -0.000 0.000 0.312 346 T C 1.093 175.799 174.700 0.010 0.000 1.071 346 T CA -0.335 61.774 62.100 0.014 0.000 1.128 346 T CB 1.040 69.916 68.868 0.013 0.000 0.984 346 T HN 0.352 nan 8.240 nan 0.000 0.549 347 T N 2.236 116.790 114.554 0.000 0.000 2.701 347 T HA 0.079 4.429 4.350 -0.000 0.000 0.263 347 T C 0.972 175.667 174.700 -0.009 0.000 1.040 347 T CA 0.800 62.895 62.100 -0.008 0.000 1.147 347 T CB -0.328 68.528 68.868 -0.020 0.000 0.865 347 T HN 0.459 nan 8.240 nan 0.000 0.426 348 L N 1.795 123.013 121.223 -0.009 0.000 2.439 348 L HA 0.309 4.649 4.340 -0.000 0.000 0.261 348 L C 0.310 177.180 176.870 -0.000 0.000 1.153 348 L CA -0.941 53.894 54.840 -0.008 0.000 0.808 348 L CB 0.306 42.358 42.059 -0.011 0.000 1.126 348 L HN 0.139 nan 8.230 nan 0.000 0.460 349 N N 0.495 119.196 118.700 0.001 0.000 2.493 349 N HA 0.323 5.063 4.740 -0.000 0.000 0.275 349 N C -0.232 175.280 175.510 0.003 0.000 1.186 349 N CA -0.455 52.598 53.050 0.005 0.000 0.978 349 N CB 1.106 39.597 38.487 0.007 0.000 1.184 349 N HN 0.668 nan 8.380 nan 0.000 0.487 350 A N 0.208 123.031 122.820 0.005 0.000 2.566 350 A HA 0.398 4.718 4.320 -0.000 0.000 0.245 350 A C 1.211 178.796 177.584 0.002 0.000 1.056 350 A CA 0.460 52.500 52.037 0.004 0.000 0.757 350 A CB -1.053 17.950 19.000 0.005 0.000 0.979 350 A HN 0.948 nan 8.150 nan 0.000 0.508 351 G N 1.802 110.602 108.800 0.001 0.000 2.393 351 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.299 351 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.299 351 G C -0.027 174.872 174.900 -0.001 0.000 0.990 351 G CA 0.759 45.858 45.100 -0.001 0.000 1.118 351 G HN 1.232 nan 8.290 nan 0.000 0.513 352 E N 0.038 120.236 120.200 -0.003 0.000 2.187 352 E HA 0.659 5.009 4.350 -0.000 0.000 0.268 352 E C 0.649 177.244 176.600 -0.009 0.000 0.896 352 E CA -0.219 56.178 56.400 -0.004 0.000 0.766 352 E CB 1.243 30.940 29.700 -0.004 0.000 1.142 352 E HN 0.480 nan 8.360 nan 0.000 0.408 353 S N 3.087 118.780 115.700 -0.010 0.000 2.718 353 S HA 0.622 5.092 4.470 -0.000 0.000 0.292 353 S C 1.231 175.818 174.600 -0.022 0.000 1.125 353 S CA -0.039 58.152 58.200 -0.015 0.000 1.013 353 S CB 1.153 64.345 63.200 -0.013 0.000 1.192 353 S HN 0.652 nan 8.310 nan 0.000 0.535 354 A N 1.229 124.033 122.820 -0.027 0.000 1.842 354 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 354 A C 2.517 180.077 177.584 -0.040 0.000 1.206 354 A CA 2.600 54.614 52.037 -0.039 0.000 0.630 354 A CB -2.014 16.963 19.000 -0.038 0.000 0.839 354 A HN 1.557 nan 8.150 nan 0.000 0.447 355 A N 0.069 122.870 122.820 -0.031 0.000 1.881 355 A HA -0.346 3.973 4.320 -0.000 0.000 0.219 355 A C 1.755 179.327 177.584 -0.019 0.000 1.215 355 A CA 2.399 54.421 52.037 -0.025 0.000 0.648 355 A CB -1.144 17.846 19.000 -0.016 0.000 0.832 355 A HN 0.562 nan 8.150 nan 0.000 0.455 356 D N -0.729 119.663 120.400 -0.014 0.000 2.190 356 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 356 D C 1.802 178.097 176.300 -0.007 0.000 0.992 356 D CA 1.531 55.527 54.000 -0.007 0.000 0.854 356 D CB -0.410 40.387 40.800 -0.005 0.000 0.936 356 D HN 0.409 nan 8.370 nan 0.000 0.462 357 L N 0.212 121.423 121.223 -0.019 0.000 2.044 357 L HA -0.055 4.284 4.340 -0.000 0.000 0.205 357 L C 2.275 179.126 176.870 -0.032 0.000 1.075 357 L CA 1.393 56.217 54.840 -0.027 0.000 0.747 357 L CB -0.435 41.597 42.059 -0.045 0.000 0.903 357 L HN -0.080 nan 8.230 nan 0.000 0.435 358 M N -0.617 118.950 119.600 -0.056 0.000 2.159 358 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 358 M C 2.095 178.394 176.300 -0.002 0.000 1.063 358 M CA 2.275 57.527 55.300 -0.081 0.000 1.110 358 M CB -0.721 31.818 32.600 -0.102 0.000 1.374 358 M HN 0.470 nan 8.290 nan 0.000 0.411 359 N N 0.285 118.991 118.700 0.011 0.000 2.300 359 N HA -0.129 4.611 4.740 -0.000 0.000 0.179 359 N C 0.328 175.868 175.510 0.050 0.000 1.016 359 N CA 0.281 53.352 53.050 0.035 0.000 0.876 359 N CB 0.148 38.646 38.487 0.019 0.000 0.979 359 N HN 0.116 nan 8.380 nan 0.000 0.432 360 D N 0.022 120.448 120.400 0.044 0.000 2.426 360 D HA -0.062 4.578 4.640 -0.000 0.000 0.261 360 D C 1.070 177.424 176.300 0.091 0.000 1.245 360 D CA 0.216 54.249 54.000 0.055 0.000 0.917 360 D CB 0.735 41.561 40.800 0.043 0.000 1.123 360 D HN 0.212 nan 8.370 nan 0.000 0.508 361 S N 3.478 119.230 115.700 0.087 0.000 2.383 361 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 361 S C 1.972 176.640 174.600 0.113 0.000 1.030 361 S CA 1.449 59.707 58.200 0.097 0.000 1.002 361 S CB -0.299 62.941 63.200 0.066 0.000 0.829 361 S HN 0.594 nan 8.310 nan 0.000 0.467 362 A N 0.425 123.310 122.820 0.108 0.000 1.930 362 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 362 A C 2.403 180.107 177.584 0.199 0.000 1.175 362 A CA 1.883 54.001 52.037 0.134 0.000 0.627 362 A CB -0.910 18.151 19.000 0.100 0.000 0.815 362 A HN 0.588 nan 8.150 nan 0.000 0.443 363 S N -2.583 113.200 115.700 0.138 0.000 2.496 363 S HA 0.204 4.674 4.470 -0.000 0.000 0.224 363 S C 1.014 175.694 174.600 0.134 0.000 0.996 363 S CA 1.009 59.250 58.200 0.068 0.000 0.927 363 S CB -0.131 63.082 63.200 0.022 0.000 0.774 363 S HN 0.639 nan 8.310 nan 0.000 0.524 364 F N 0.441 120.415 119.950 0.041 0.000 1.885 364 F HA 0.486 5.013 4.527 -0.000 0.000 0.228 364 F C 1.938 177.804 175.800 0.110 0.000 1.217 364 F CA 0.333 58.364 58.000 0.052 0.000 1.307 364 F CB -0.734 38.272 39.000 0.009 0.000 1.822 364 F HN -0.031 nan 8.300 nan 0.000 0.336 365 A N 0.336 123.152 122.820 -0.008 0.000 1.927 365 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 365 A C 1.942 179.482 177.584 -0.072 0.000 1.185 365 A CA 2.084 54.049 52.037 -0.120 0.000 0.639 365 A CB -1.695 17.321 19.000 0.028 0.000 0.820 365 A HN 0.681 nan 8.150 nan 0.000 0.451 366 G N -2.267 106.548 108.800 0.025 0.000 3.805 366 G HA2 0.406 4.365 3.960 -0.000 0.000 0.290 366 G HA3 0.406 4.365 3.960 -0.000 0.000 0.290 366 G C -0.114 174.823 174.900 0.062 0.000 1.077 366 G CA -0.407 44.704 45.100 0.019 0.000 0.852 366 G HN 0.282 nan 8.290 nan 0.000 0.531 367 F N 1.557 121.470 119.950 -0.061 0.000 2.456 367 F HA 0.376 4.903 4.527 -0.000 0.000 0.358 367 F C -0.091 175.684 175.800 -0.042 0.000 1.095 367 F CA -1.505 56.478 58.000 -0.028 0.000 1.216 367 F CB 1.365 40.369 39.000 0.006 0.000 1.125 367 F HN 0.005 nan 8.300 nan 0.000 0.549 368 D N 5.522 125.480 120.400 -0.736 0.000 2.494 368 D HA 0.276 4.916 4.640 -0.000 0.000 0.217 368 D C 0.913 176.781 176.300 -0.720 0.000 1.153 368 D CA 0.308 53.981 54.000 -0.544 0.000 0.954 368 D CB 0.827 41.413 40.800 -0.357 0.000 1.034 368 D HN 0.692 nan 8.370 nan 0.000 0.518 369 A N 4.222 126.793 122.820 -0.415 0.000 1.892 369 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 369 A C 1.924 179.448 177.584 -0.100 0.000 1.188 369 A CA 1.228 53.188 52.037 -0.127 0.000 0.631 369 A CB -0.228 18.833 19.000 0.102 0.000 0.822 369 A HN 0.542 nan 8.150 nan 0.000 0.447 370 E N 0.260 120.398 120.200 -0.103 0.000 2.051 370 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 370 E C 2.294 178.841 176.600 -0.088 0.000 0.991 370 E CA 1.316 57.675 56.400 -0.068 0.000 0.799 370 E CB -0.905 28.761 29.700 -0.056 0.000 0.748 370 E HN 0.601 nan 8.360 nan 0.000 0.449 371 A N 1.874 124.608 122.820 -0.143 0.000 1.902 371 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 371 A C 2.485 179.991 177.584 -0.129 0.000 1.181 371 A CA 2.175 54.128 52.037 -0.140 0.000 0.623 371 A CB -0.647 18.243 19.000 -0.185 0.000 0.818 371 A HN 0.289 nan 8.150 nan 0.000 0.443 372 A N -0.203 122.518 122.820 -0.165 0.000 1.930 372 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 372 A C 2.382 179.970 177.584 0.007 0.000 1.175 372 A CA 1.768 53.774 52.037 -0.051 0.000 0.627 372 A CB -0.892 18.151 19.000 0.071 0.000 0.815 372 A HN 1.117 nan 8.150 nan 0.000 0.443 373 A N -0.252 122.578 122.820 0.017 0.000 2.178 373 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 373 A C 1.757 179.342 177.584 0.003 0.000 1.157 373 A CA 1.381 53.445 52.037 0.045 0.000 0.689 373 A CB -0.431 18.597 19.000 0.047 0.000 0.787 373 A HN 0.672 nan 8.150 nan 0.000 0.465 374 E N -0.514 119.660 120.200 -0.044 0.000 2.299 374 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 374 E C 1.017 177.546 176.600 -0.118 0.000 0.998 374 E CA -0.285 56.077 56.400 -0.064 0.000 0.851 374 E CB -0.048 29.612 29.700 -0.067 0.000 0.795 374 E HN 0.559 nan 8.360 nan 0.000 0.492 375 R N 2.380 122.761 120.500 -0.198 0.000 2.523 375 R HA -0.078 4.262 4.340 -0.000 0.000 0.281 375 R C -0.070 175.996 176.300 -0.390 0.000 0.969 375 R CA 0.171 56.048 56.100 -0.370 0.000 1.093 375 R CB 0.193 30.082 30.300 -0.684 0.000 0.917 375 R HN -0.103 nan 8.270 nan 0.000 0.408 376 N N 4.803 123.314 118.700 -0.316 0.000 2.469 376 N HA 0.028 4.768 4.740 -0.000 0.000 0.239 376 N C -0.060 175.263 175.510 -0.311 0.000 1.053 376 N CA -0.148 52.778 53.050 -0.207 0.000 0.937 376 N CB 0.192 38.609 38.487 -0.117 0.000 1.163 376 N HN 0.518 nan 8.380 nan 0.000 0.509 377 F N 3.200 122.987 119.950 -0.272 0.000 2.216 377 F HA 0.047 4.573 4.527 -0.000 0.000 0.300 377 F C 1.829 177.296 175.800 -0.555 0.000 1.085 377 F CA 1.046 58.692 58.000 -0.590 0.000 1.326 377 F CB -0.417 37.967 39.000 -1.027 0.000 1.027 377 F HN 0.646 nan 8.300 nan 0.000 0.497 378 A N -0.597 122.131 122.820 -0.153 0.000 2.667 378 A HA -0.247 4.073 4.320 -0.000 0.000 0.298 378 A C 0.884 178.495 177.584 0.045 0.000 1.483 378 A CA 0.554 52.570 52.037 -0.035 0.000 0.738 378 A CB -2.447 16.537 19.000 -0.028 0.000 1.067 378 A HN 0.328 nan 8.150 nan 0.000 0.451 379 F N -0.702 119.321 119.950 0.122 0.000 2.335 379 F HA 0.103 4.629 4.527 -0.001 0.000 0.296 379 F C 2.182 178.029 175.800 0.078 0.000 1.091 379 F CA 0.932 58.988 58.000 0.092 0.000 1.399 379 F CB -0.386 38.651 39.000 0.061 0.000 1.067 379 F HN 0.508 nan 8.300 nan 0.000 0.520 380 I N -0.290 120.430 120.570 0.250 0.000 2.127 380 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 380 I C 2.706 178.909 176.117 0.142 0.000 1.075 380 I CA 1.471 62.865 61.300 0.157 0.000 1.334 380 I CB -0.522 37.546 38.000 0.114 0.000 1.040 380 I HN 0.004 nan 8.210 nan 0.000 0.405 381 R N 0.709 121.289 120.500 0.133 0.000 2.091 381 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 381 R C 2.375 178.772 176.300 0.162 0.000 1.136 381 R CA 1.611 57.785 56.100 0.122 0.000 0.959 381 R CB -0.315 30.043 30.300 0.096 0.000 0.856 381 R HN 0.226 nan 8.270 nan 0.000 0.437 382 L N 1.304 122.650 121.223 0.205 0.000 2.083 382 L HA -0.146 4.193 4.340 -0.000 0.000 0.209 382 L C 1.738 178.775 176.870 0.278 0.000 1.083 382 L CA 1.933 56.930 54.840 0.261 0.000 0.752 382 L CB -0.750 41.486 42.059 0.295 0.000 0.899 382 L HN 0.169 nan 8.230 nan 0.000 0.433 383 N N -1.163 117.674 118.700 0.228 0.000 2.142 383 N HA -0.246 4.494 4.740 -0.000 0.000 0.186 383 N C 1.917 177.515 175.510 0.147 0.000 1.023 383 N CA 1.236 54.403 53.050 0.195 0.000 0.852 383 N CB -0.128 38.439 38.487 0.134 0.000 0.998 383 N HN 0.399 nan 8.380 nan 0.000 0.424 384 Q N 0.484 120.357 119.800 0.121 0.000 2.061 384 Q HA -0.047 4.292 4.340 -0.000 0.000 0.204 384 Q C 1.937 177.987 176.000 0.084 0.000 0.984 384 Q CA 1.536 57.387 55.803 0.079 0.000 0.846 384 Q CB -0.483 28.297 28.738 0.070 0.000 0.902 384 Q HN 0.502 nan 8.270 nan 0.000 0.421 385 L N -0.316 120.997 121.223 0.149 0.000 2.012 385 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 385 L C 2.426 179.418 176.870 0.203 0.000 1.073 385 L CA 1.184 56.148 54.840 0.207 0.000 0.748 385 L CB -0.897 41.337 42.059 0.292 0.000 0.891 385 L HN 0.317 nan 8.230 nan 0.000 0.431 386 A N 0.490 123.399 122.820 0.149 0.000 1.865 386 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 386 A C 2.170 179.547 177.584 -0.346 0.000 1.191 386 A CA 1.754 53.652 52.037 -0.232 0.000 0.623 386 A CB -0.617 18.337 19.000 -0.077 0.000 0.826 386 A HN 0.284 nan 8.150 nan 0.000 0.444 387 I N 0.086 120.546 120.570 -0.183 0.000 2.163 387 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 387 I C 2.354 178.334 176.117 -0.229 0.000 1.085 387 I CA 1.756 62.921 61.300 -0.226 0.000 1.347 387 I CB -1.827 36.111 38.000 -0.102 0.000 1.044 387 I HN 0.473 nan 8.210 nan 0.000 0.408 388 E N -0.357 119.760 120.200 -0.138 0.000 2.085 388 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 388 E C 2.242 178.728 176.600 -0.190 0.000 0.994 388 E CA 1.134 57.453 56.400 -0.134 0.000 0.801 388 E CB -0.126 29.524 29.700 -0.083 0.000 0.743 388 E HN 0.576 nan 8.360 nan 0.000 0.453 389 H N -0.181 118.786 119.070 -0.173 0.000 2.395 389 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 389 H C 2.323 177.450 175.328 -0.335 0.000 1.070 389 H CA 1.030 56.983 56.048 -0.157 0.000 1.356 389 H CB -0.013 29.741 29.762 -0.015 0.000 1.401 389 H HN 0.131 nan 8.280 nan 0.000 0.524 390 L N 1.088 121.985 121.223 -0.543 0.000 2.079 390 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 390 L C 1.933 178.601 176.870 -0.336 0.000 1.081 390 L CA 1.416 55.846 54.840 -0.684 0.000 0.752 390 L CB -0.559 40.867 42.059 -1.055 0.000 0.896 390 L HN 0.145 nan 8.230 nan 0.000 0.433 391 L N -0.225 120.851 121.223 -0.245 0.000 2.591 391 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 391 L C 1.250 178.046 176.870 -0.123 0.000 1.133 391 L CA 0.380 55.122 54.840 -0.163 0.000 0.880 391 L CB -0.988 40.987 42.059 -0.140 0.000 1.033 391 L HN 0.526 nan 8.230 nan 0.000 0.450 392 G N 1.251 109.977 108.800 -0.122 0.000 2.371 392 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.299 392 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.299 392 G C 0.792 175.634 174.900 -0.096 0.000 1.014 392 G CA 0.678 45.724 45.100 -0.089 0.000 1.097 392 G HN 0.542 nan 8.290 nan 0.000 0.512 393 S N -1.769 113.853 115.700 -0.129 0.000 2.539 393 S HA 0.465 4.935 4.470 -0.000 0.000 0.221 393 S C 0.967 175.488 174.600 -0.131 0.000 0.987 393 S CA 0.249 58.385 58.200 -0.107 0.000 0.929 393 S CB 0.873 64.016 63.200 -0.095 0.000 0.832 393 S HN 0.674 nan 8.310 nan 0.000 0.492 394 R N 0.000 120.374 120.500 -0.210 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 55.914 56.100 -0.310 0.000 0.921 394 R CB 0.000 29.921 30.300 -0.632 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535