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 1xla_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 0.000 176.157 176.094 0.105 0.000 1.182 2 V CA 0.000 62.361 62.300 0.102 0.000 1.235 2 V CB 0.000 31.878 31.823 0.092 0.000 1.184 3 Q N 5.445 125.313 119.800 0.113 0.000 2.381 3 Q HA 0.790 5.129 4.340 -0.001 0.000 0.263 3 Q C -2.693 173.396 176.000 0.148 0.000 1.030 3 Q CA -1.670 54.198 55.803 0.108 0.000 0.772 3 Q CB 1.616 nan 28.738 nan 0.000 1.232 3 Q HN 0.525 nan 8.270 nan 0.000 0.476 4 P HA 0.424 nan 4.420 nan 0.000 0.271 4 P C -0.323 177.083 177.300 0.177 0.000 1.233 4 P CA 0.178 63.446 63.100 0.279 0.000 0.789 4 P CB 1.016 32.954 31.700 0.397 0.000 0.951 5 T N -3.313 111.325 114.554 0.140 0.000 2.894 5 T HA 0.378 4.728 4.350 -0.001 0.000 0.309 5 T C -2.443 172.298 174.700 0.068 0.000 1.208 5 T CA -1.780 60.371 62.100 0.086 0.000 1.016 5 T CB 1.329 70.218 68.868 0.035 0.000 1.192 5 T HN 0.057 nan 8.240 nan 0.000 0.491 6 P HA 0.001 nan 4.420 nan 0.000 0.226 6 P C 1.266 178.615 177.300 0.082 0.000 1.146 6 P CA 0.780 64.010 63.100 0.216 0.000 0.773 6 P CB -0.318 31.535 31.700 0.256 0.000 0.772 7 A N -0.493 122.259 122.820 -0.113 0.000 2.167 7 A HA -0.093 4.227 4.320 -0.001 0.000 0.214 7 A C 1.864 179.014 177.584 -0.724 0.000 1.151 7 A CA 1.012 52.827 52.037 -0.371 0.000 0.735 7 A CB -0.729 18.144 19.000 -0.211 0.000 0.802 7 A HN 0.044 nan 8.150 nan 0.000 0.467 8 D N -0.746 119.295 120.400 -0.598 0.000 2.224 8 D HA -0.048 4.591 4.640 -0.001 0.000 0.205 8 D C -0.165 175.549 176.300 -0.977 0.000 0.965 8 D CA 0.924 54.432 54.000 -0.820 0.000 0.852 8 D CB -0.335 39.919 40.800 -0.909 0.000 0.947 8 D HN 0.729 nan 8.370 nan 0.000 0.494 9 H N -1.637 117.024 119.070 -0.681 0.000 2.880 9 H HA -0.167 4.388 4.556 -0.001 0.000 0.304 9 H C -0.722 174.403 175.328 -0.339 0.000 1.259 9 H CA -0.543 55.111 56.048 -0.657 0.000 1.153 9 H CB -2.012 27.313 29.762 -0.728 0.000 1.395 9 H HN 0.037 nan 8.280 nan 0.000 0.420 10 F N 1.845 121.847 119.950 0.087 0.000 2.444 10 F HA 0.262 4.788 4.527 -0.000 0.000 0.360 10 F C 1.286 177.191 175.800 0.175 0.000 1.106 10 F CA 0.064 58.098 58.000 0.057 0.000 1.170 10 F CB 0.763 39.895 39.000 0.218 0.000 1.113 10 F HN 0.101 nan 8.300 nan 0.000 0.521 11 T N 0.405 115.083 114.554 0.207 0.000 2.912 11 T HA 0.820 5.170 4.350 -0.001 0.000 0.288 11 T C -0.944 173.782 174.700 0.043 0.000 1.030 11 T CA -0.731 61.540 62.100 0.285 0.000 1.020 11 T CB 1.602 70.674 68.868 0.339 0.000 1.056 11 T HN 0.181 nan 8.240 nan 0.000 0.480 12 F N -0.307 119.786 119.950 0.238 0.000 2.588 12 F HA 0.678 5.205 4.527 -0.001 0.000 0.310 12 F C 0.770 176.543 175.800 -0.046 0.000 1.082 12 F CA -0.774 57.245 58.000 0.032 0.000 0.929 12 F CB 2.330 41.398 39.000 0.113 0.000 1.254 12 F HN 1.038 nan 8.300 nan 0.000 0.455 13 G N 1.184 109.832 108.800 -0.252 0.000 2.476 13 G HA2 0.387 4.347 3.960 -0.001 0.000 0.286 13 G HA3 0.387 4.347 3.960 -0.001 0.000 0.286 13 G C 0.434 175.110 174.900 -0.374 0.000 1.177 13 G CA -0.441 44.194 45.100 -0.776 0.000 0.870 13 G HN 0.717 nan 8.290 nan 0.000 0.528 14 L N 0.856 122.091 121.223 0.019 0.000 2.083 14 L HA -0.002 4.338 4.340 -0.001 0.000 0.209 14 L C 2.425 179.446 176.870 0.251 0.000 1.083 14 L CA 1.913 56.898 54.840 0.242 0.000 0.752 14 L CB -0.695 41.597 42.059 0.388 0.000 0.899 14 L HN 0.861 nan 8.230 nan 0.000 0.433 15 W N -1.037 120.425 121.300 0.270 0.000 2.595 15 W HA 0.017 4.677 4.660 -0.001 0.000 0.257 15 W C 2.154 178.783 176.519 0.183 0.000 1.267 15 W CA 1.108 58.608 57.345 0.259 0.000 1.300 15 W CB -1.643 28.022 29.460 0.341 0.000 1.120 15 W HN 0.249 nan 8.180 nan 0.000 0.618 16 T N 0.157 114.475 114.554 -0.394 0.000 2.684 16 T HA -0.226 4.123 4.350 -0.001 0.000 0.253 16 T C 1.904 176.450 174.700 -0.256 0.000 1.057 16 T CA 2.499 64.357 62.100 -0.403 0.000 1.162 16 T CB -1.186 67.416 68.868 -0.443 0.000 0.868 16 T HN 0.361 nan 8.240 nan 0.000 0.409 17 V N 0.436 120.267 119.914 -0.138 0.000 2.515 17 V HA 0.256 4.376 4.120 -0.001 0.000 0.250 17 V C 2.748 178.804 176.094 -0.064 0.000 1.058 17 V CA 1.669 63.868 62.300 -0.169 0.000 1.064 17 V CB -1.738 29.975 31.823 -0.183 0.000 0.675 17 V HN 0.628 nan 8.190 nan 0.000 0.461 18 G N -1.015 107.839 108.800 0.090 0.000 2.679 18 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.212 18 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.212 18 G C 0.394 175.406 174.900 0.187 0.000 1.137 18 G CA -0.081 45.125 45.100 0.176 0.000 0.787 18 G HN 0.703 nan 8.290 nan 0.000 0.534 19 W N 3.180 124.475 121.300 -0.009 0.000 2.397 19 W HA 0.250 4.910 4.660 -0.001 0.000 0.327 19 W C 1.620 178.107 176.519 -0.054 0.000 1.421 19 W CA 0.279 57.623 57.345 -0.001 0.000 1.288 19 W CB 0.758 30.200 29.460 -0.031 0.000 1.312 19 W HN 0.011 nan 8.180 nan 0.000 0.559 20 T N 1.959 116.227 114.554 -0.477 0.000 3.067 20 T HA 0.184 4.534 4.350 -0.001 0.000 0.261 20 T C 1.459 175.655 174.700 -0.839 0.000 1.110 20 T CA 0.824 62.622 62.100 -0.505 0.000 1.113 20 T CB -0.183 68.540 68.868 -0.242 0.000 0.917 20 T HN 1.383 nan 8.240 nan 0.000 0.499 21 G N 0.839 108.603 108.800 -1.727 0.000 2.184 21 G HA2 0.095 4.055 3.960 -0.001 0.000 0.206 21 G HA3 0.095 4.055 3.960 -0.001 0.000 0.206 21 G C 0.187 174.637 174.900 -0.750 0.000 0.995 21 G CA -0.212 43.937 45.100 -1.585 0.000 0.651 21 G HN 1.073 nan 8.290 nan 0.000 0.511 22 A N 0.709 123.252 122.820 -0.460 0.000 2.409 22 A HA 0.627 4.947 4.320 -0.001 0.000 0.262 22 A C 0.382 178.103 177.584 0.227 0.000 1.113 22 A CA 0.775 52.779 52.037 -0.054 0.000 0.790 22 A CB 0.379 19.358 19.000 -0.035 0.000 1.046 22 A HN 0.900 nan 8.150 nan 0.000 0.496 23 D N 1.660 122.177 120.400 0.194 0.000 2.687 23 D HA 0.554 5.194 4.640 -0.001 0.000 0.264 23 D C -2.232 174.109 176.300 0.067 0.000 1.091 23 D CA -1.305 52.836 54.000 0.235 0.000 1.123 23 D CB 0.175 41.151 40.800 0.294 0.000 1.407 23 D HN 0.161 nan 8.370 nan 0.000 0.591 24 P HA 0.068 nan 4.420 nan 0.000 0.233 24 P C 0.324 177.272 177.300 -0.586 0.000 1.167 24 P CA 0.674 63.590 63.100 -0.307 0.000 0.770 24 P CB -0.026 31.449 31.700 -0.376 0.000 0.837 25 F N -0.232 119.710 119.950 -0.014 0.000 2.678 25 F HA 0.482 5.009 4.527 -0.000 0.000 0.305 25 F C 1.455 177.246 175.800 -0.016 0.000 1.090 25 F CA 0.099 58.086 58.000 -0.023 0.000 1.272 25 F CB 0.601 39.576 39.000 -0.041 0.000 1.060 25 F HN -0.056 nan 8.300 nan 0.000 0.576 26 G N -0.262 108.584 108.800 0.077 0.000 2.576 26 G HA2 0.481 4.440 3.960 -0.001 0.000 0.290 26 G HA3 0.481 4.440 3.960 -0.001 0.000 0.290 26 G C -1.362 173.539 174.900 0.003 0.000 1.442 26 G CA -0.480 44.645 45.100 0.042 0.000 0.792 26 G HN 0.002 nan 8.290 nan 0.000 0.491 27 V N -1.320 118.583 119.914 -0.019 0.000 3.262 27 V HA 0.857 4.977 4.120 -0.001 0.000 0.313 27 V C 1.145 177.184 176.094 -0.091 0.000 1.070 27 V CA -0.238 62.035 62.300 -0.046 0.000 1.049 27 V CB 0.912 32.712 31.823 -0.038 0.000 1.157 27 V HN 2.141 nan 8.190 nan 0.000 0.454 28 A N 1.315 124.062 122.820 -0.122 0.000 2.565 28 A HA 0.379 4.699 4.320 -0.001 0.000 0.237 28 A C 1.251 178.732 177.584 -0.172 0.000 1.053 28 A CA 0.666 52.584 52.037 -0.198 0.000 0.755 28 A CB -0.226 18.680 19.000 -0.157 0.000 0.980 28 A HN 1.689 nan 8.150 nan 0.000 0.506 29 T N -0.168 114.251 114.554 -0.225 0.000 3.001 29 T HA 0.273 4.622 4.350 -0.001 0.000 0.251 29 T C 0.677 175.286 174.700 -0.152 0.000 1.040 29 T CA 0.090 62.092 62.100 -0.164 0.000 0.985 29 T CB 0.083 68.850 68.868 -0.169 0.000 1.011 29 T HN 0.639 nan 8.240 nan 0.000 0.509 30 R N 1.029 121.414 120.500 -0.191 0.000 2.670 30 R HA 0.693 5.032 4.340 -0.001 0.000 0.289 30 R C -0.181 176.091 176.300 -0.047 0.000 0.965 30 R CA -0.725 55.288 56.100 -0.146 0.000 0.899 30 R CB 1.504 31.610 30.300 -0.322 0.000 1.173 30 R HN 0.302 nan 8.270 nan 0.000 0.456 31 K N 1.579 122.024 120.400 0.076 0.000 2.219 31 K HA 0.106 4.426 4.320 -0.001 0.000 0.258 31 K C -0.008 176.674 176.600 0.137 0.000 1.008 31 K CA -0.169 56.175 56.287 0.094 0.000 0.928 31 K CB -0.083 32.478 32.500 0.102 0.000 0.983 31 K HN 0.698 nan 8.250 nan 0.000 0.484 32 N N -0.275 118.481 118.700 0.094 0.000 2.441 32 N HA 0.285 5.025 4.740 -0.001 0.000 0.251 32 N C -0.323 175.273 175.510 0.145 0.000 1.242 32 N CA -0.363 52.753 53.050 0.109 0.000 0.898 32 N CB 0.478 39.014 38.487 0.081 0.000 1.100 32 N HN 0.556 nan 8.380 nan 0.000 0.443 33 L N 1.744 123.075 121.223 0.180 0.000 2.289 33 L HA 0.268 4.608 4.340 -0.001 0.000 0.285 33 L C -0.366 176.589 176.870 0.141 0.000 1.049 33 L CA -0.550 54.398 54.840 0.181 0.000 0.804 33 L CB 0.873 43.104 42.059 0.287 0.000 1.195 33 L HN 0.505 nan 8.230 nan 0.000 0.428 34 D N 6.444 126.906 120.400 0.104 0.000 2.390 34 D HA 0.148 4.788 4.640 -0.001 0.000 0.249 34 D C -1.881 174.504 176.300 0.141 0.000 1.144 34 D CA -1.727 52.332 54.000 0.098 0.000 0.880 34 D CB 1.823 42.661 40.800 0.063 0.000 1.182 34 D HN 0.407 nan 8.370 nan 0.000 0.451 35 P HA -0.119 nan 4.420 nan 0.000 0.220 35 P C 1.620 179.071 177.300 0.252 0.000 1.148 35 P CA 0.404 63.630 63.100 0.209 0.000 0.803 35 P CB 0.269 32.063 31.700 0.155 0.000 0.782 36 V N 0.576 120.613 119.914 0.206 0.000 2.343 36 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 36 V C 2.595 178.846 176.094 0.260 0.000 1.051 36 V CA 1.983 64.409 62.300 0.211 0.000 1.036 36 V CB -1.190 30.729 31.823 0.160 0.000 0.654 36 V HN 0.182 nan 8.190 nan 0.000 0.451 37 E N -0.045 120.251 120.200 0.159 0.000 2.072 37 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 37 E C 2.288 178.942 176.600 0.090 0.000 0.985 37 E CA 1.193 57.647 56.400 0.090 0.000 0.801 37 E CB -0.204 29.517 29.700 0.035 0.000 0.750 37 E HN 0.572 nan 8.360 nan 0.000 0.452 38 A N 0.494 123.425 122.820 0.185 0.000 1.865 38 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 38 A C 2.416 180.086 177.584 0.145 0.000 1.191 38 A CA 1.695 53.889 52.037 0.261 0.000 0.623 38 A CB -0.909 18.285 19.000 0.323 0.000 0.826 38 A HN 0.210 nan 8.150 nan 0.000 0.444 39 V N -0.347 119.641 119.914 0.123 0.000 2.282 39 V HA -0.344 3.776 4.120 -0.001 0.000 0.249 39 V C 2.398 178.424 176.094 -0.113 0.000 1.057 39 V CA 2.665 64.964 62.300 -0.003 0.000 1.032 39 V CB -1.213 30.548 31.823 -0.103 0.000 0.645 39 V HN 0.739 nan 8.190 nan 0.000 0.447 40 H N -0.207 118.821 119.070 -0.069 0.000 2.326 40 H HA -0.069 4.487 4.556 -0.001 0.000 0.301 40 H C 2.402 177.630 175.328 -0.166 0.000 1.081 40 H CA 1.478 57.462 56.048 -0.107 0.000 1.334 40 H CB -0.090 29.605 29.762 -0.112 0.000 1.385 40 H HN 0.178 nan 8.280 nan 0.000 0.504 41 K N 0.562 120.872 120.400 -0.150 0.000 2.026 41 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 41 K C 2.282 178.710 176.600 -0.286 0.000 1.048 41 K CA 0.912 56.947 56.287 -0.421 0.000 0.929 41 K CB -0.507 31.320 32.500 -1.121 0.000 0.713 41 K HN 0.296 nan 8.250 nan 0.000 0.439 42 L N 0.353 121.489 121.223 -0.145 0.000 2.017 42 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 42 L C 2.594 179.466 176.870 0.003 0.000 1.073 42 L CA 1.265 56.085 54.840 -0.033 0.000 0.745 42 L CB -0.628 41.464 42.059 0.055 0.000 0.894 42 L HN 0.117 nan 8.230 nan 0.000 0.432 43 A N 0.196 123.002 122.820 -0.023 0.000 1.908 43 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 43 A C 2.106 179.685 177.584 -0.008 0.000 1.181 43 A CA 1.872 53.899 52.037 -0.017 0.000 0.627 43 A CB -0.477 18.477 19.000 -0.077 0.000 0.818 43 A HN 0.475 nan 8.150 nan 0.000 0.445 44 E N -0.190 119.986 120.200 -0.039 0.000 2.274 44 E HA -0.034 4.316 4.350 -0.001 0.000 0.194 44 E C 1.711 178.303 176.600 -0.014 0.000 0.996 44 E CA 0.704 57.084 56.400 -0.033 0.000 0.840 44 E CB -0.206 29.453 29.700 -0.070 0.000 0.772 44 E HN 0.638 nan 8.360 nan 0.000 0.491 45 L N -0.846 120.371 121.223 -0.009 0.000 2.313 45 L HA 0.075 4.414 4.340 -0.001 0.000 0.214 45 L C 1.530 178.459 176.870 0.097 0.000 1.119 45 L CA 0.751 55.610 54.840 0.031 0.000 0.809 45 L CB -0.013 42.050 42.059 0.007 0.000 0.933 45 L HN 0.374 nan 8.230 nan 0.000 0.449 46 G N -0.661 108.213 108.800 0.122 0.000 2.175 46 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.182 46 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.182 46 G C 0.321 175.387 174.900 0.278 0.000 1.003 46 G CA -0.218 44.990 45.100 0.179 0.000 0.666 46 G HN 0.434 nan 8.290 nan 0.000 0.506 47 A N -0.529 122.469 122.820 0.297 0.000 2.425 47 A HA 0.597 4.917 4.320 -0.001 0.000 0.242 47 A C 0.704 178.497 177.584 0.349 0.000 1.077 47 A CA 1.035 53.326 52.037 0.423 0.000 0.781 47 A CB 0.411 19.664 19.000 0.421 0.000 1.020 47 A HN 1.346 nan 8.150 nan 0.000 0.494 48 Y N 1.036 121.485 120.300 0.248 0.000 2.441 48 Y HA 0.438 4.987 4.550 -0.001 0.000 0.288 48 Y C 0.927 176.913 175.900 0.144 0.000 1.118 48 Y CA 0.978 59.178 58.100 0.168 0.000 1.215 48 Y CB 0.106 38.670 38.460 0.174 0.000 1.118 48 Y HN 0.859 nan 8.280 nan 0.000 0.547 49 G N 0.246 109.129 108.800 0.139 0.000 2.608 49 G HA2 0.425 4.385 3.960 -0.001 0.000 0.291 49 G HA3 0.425 4.385 3.960 -0.001 0.000 0.291 49 G C -2.232 172.808 174.900 0.234 0.000 1.425 49 G CA -0.597 44.532 45.100 0.048 0.000 0.787 49 G HN 0.197 nan 8.290 nan 0.000 0.484 50 I N 0.096 120.803 120.570 0.229 0.000 2.846 50 I HA 0.840 5.010 4.170 -0.001 0.000 0.307 50 I C 0.009 176.340 176.117 0.357 0.000 1.053 50 I CA -0.726 60.772 61.300 0.330 0.000 1.050 50 I CB 2.562 40.769 38.000 0.345 0.000 1.239 50 I HN 0.846 nan 8.210 nan 0.000 0.439 51 T N 2.514 117.289 114.554 0.368 0.000 2.896 51 T HA 0.747 5.097 4.350 -0.001 0.000 0.297 51 T C -0.877 174.121 174.700 0.496 0.000 1.108 51 T CA -0.576 61.704 62.100 0.299 0.000 1.004 51 T CB 1.815 70.777 68.868 0.158 0.000 1.159 51 T HN 0.558 nan 8.240 nan 0.000 0.499 52 F N -1.527 118.624 119.950 0.334 0.000 2.686 52 F HA 0.746 5.273 4.527 -0.001 0.000 0.311 52 F C -1.060 174.781 175.800 0.069 0.000 1.128 52 F CA -1.490 56.727 58.000 0.362 0.000 0.946 52 F CB 0.668 39.761 39.000 0.156 0.000 1.336 52 F HN 0.723 nan 8.300 nan 0.000 0.457 53 H N 1.213 120.444 119.070 0.269 0.000 2.487 53 H HA 0.221 4.777 4.556 -0.001 0.000 0.333 53 H C 0.394 175.875 175.328 0.255 0.000 1.114 53 H CA 0.325 56.382 56.048 0.014 0.000 1.310 53 H CB 1.198 30.912 29.762 -0.079 0.000 1.462 53 H HN 0.713 nan 8.280 nan 0.000 0.516 54 D N 1.933 122.504 120.400 0.285 0.000 2.204 54 D HA -0.312 4.328 4.640 -0.001 0.000 0.189 54 D C 0.593 177.049 176.300 0.260 0.000 1.006 54 D CA 1.910 56.102 54.000 0.319 0.000 0.855 54 D CB -0.569 40.344 40.800 0.188 0.000 0.946 54 D HN 0.649 nan 8.370 nan 0.000 0.448 55 N N 0.192 119.010 118.700 0.197 0.000 2.571 55 N HA -0.043 4.696 4.740 -0.001 0.000 0.189 55 N C 0.667 176.282 175.510 0.175 0.000 1.154 55 N CA 0.484 53.633 53.050 0.165 0.000 0.907 55 N CB 0.138 38.717 38.487 0.153 0.000 0.977 55 N HN 0.224 nan 8.380 nan 0.000 0.449 56 D N 0.457 121.010 120.400 0.256 0.000 2.149 56 D HA -0.081 4.559 4.640 -0.001 0.000 0.201 56 D C 1.735 178.114 176.300 0.133 0.000 0.972 56 D CA 0.683 54.850 54.000 0.278 0.000 0.835 56 D CB 0.106 41.181 40.800 0.458 0.000 0.966 56 D HN 0.199 nan 8.370 nan 0.000 0.476 57 L N 0.099 121.333 121.223 0.018 0.000 2.187 57 L HA 0.227 4.567 4.340 -0.001 0.000 0.197 57 L C 0.494 177.312 176.870 -0.087 0.000 1.090 57 L CA 0.740 55.471 54.840 -0.181 0.000 0.781 57 L CB 0.092 41.782 42.059 -0.616 0.000 0.956 57 L HN -0.185 nan 8.230 nan 0.000 0.463 58 I N 1.572 122.118 120.570 -0.042 0.000 2.297 58 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 58 I C -2.074 174.079 176.117 0.059 0.000 1.033 58 I CA -1.986 59.316 61.300 0.004 0.000 1.253 58 I CB 0.875 38.877 38.000 0.002 0.000 1.396 58 I HN 0.089 nan 8.210 nan 0.000 0.476 59 P HA -0.068 nan 4.420 nan 0.000 0.267 59 P C 0.561 177.951 177.300 0.150 0.000 1.201 59 P CA 0.010 63.180 63.100 0.117 0.000 0.775 59 P CB 0.557 32.315 31.700 0.096 0.000 0.854 60 F N 2.787 122.768 119.950 0.053 0.000 2.126 60 F HA -0.243 4.283 4.527 -0.000 0.000 0.299 60 F C 1.350 177.171 175.800 0.036 0.000 1.096 60 F CA 2.207 60.238 58.000 0.053 0.000 1.255 60 F CB -0.250 38.792 39.000 0.071 0.000 0.997 60 F HN 0.314 nan 8.300 nan 0.000 0.479 61 D N 0.317 120.834 120.400 0.195 0.000 2.328 61 D HA 0.180 4.820 4.640 -0.001 0.000 0.221 61 D C 0.623 176.942 176.300 0.033 0.000 1.072 61 D CA 0.343 54.401 54.000 0.097 0.000 0.850 61 D CB -0.781 40.115 40.800 0.159 0.000 0.922 61 D HN 0.257 nan 8.370 nan 0.000 0.516 62 A N 1.061 123.894 122.820 0.020 0.000 2.567 62 A HA 0.387 4.707 4.320 -0.001 0.000 0.240 62 A C 1.076 178.655 177.584 -0.008 0.000 1.053 62 A CA 0.169 52.213 52.037 0.011 0.000 0.755 62 A CB -0.199 18.805 19.000 0.007 0.000 0.978 62 A HN 0.398 nan 8.150 nan 0.000 0.507 63 T N -0.367 114.188 114.554 0.002 0.000 2.788 63 T HA 0.550 4.900 4.350 -0.001 0.000 0.280 63 T C 1.363 176.062 174.700 -0.002 0.000 0.984 63 T CA 0.378 62.476 62.100 -0.004 0.000 0.972 63 T CB 0.728 69.598 68.868 0.004 0.000 1.039 63 T HN 0.974 nan 8.240 nan 0.000 0.530 64 E N 0.143 120.342 120.200 -0.002 0.000 2.106 64 E HA 0.059 4.408 4.350 -0.001 0.000 0.192 64 E C 2.444 179.051 176.600 0.011 0.000 0.984 64 E CA 1.670 58.073 56.400 0.005 0.000 0.806 64 E CB -1.284 28.420 29.700 0.007 0.000 0.750 64 E HN 0.922 nan 8.360 nan 0.000 0.458 65 A N 0.967 123.794 122.820 0.011 0.000 1.858 65 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 65 A C 2.217 179.811 177.584 0.016 0.000 1.190 65 A CA 1.814 53.860 52.037 0.014 0.000 0.617 65 A CB -0.450 18.558 19.000 0.013 0.000 0.827 65 A HN 0.570 nan 8.150 nan 0.000 0.443 66 E N -0.814 119.395 120.200 0.014 0.000 2.065 66 E HA -0.280 4.070 4.350 -0.001 0.000 0.201 66 E C 2.316 178.925 176.600 0.015 0.000 1.016 66 E CA 1.603 58.012 56.400 0.016 0.000 0.818 66 E CB -0.221 29.489 29.700 0.016 0.000 0.749 66 E HN 0.566 nan 8.360 nan 0.000 0.453 67 R N 0.876 121.383 120.500 0.012 0.000 2.083 67 R HA -0.241 4.098 4.340 -0.001 0.000 0.237 67 R C 2.406 178.718 176.300 0.019 0.000 1.137 67 R CA 2.039 58.145 56.100 0.011 0.000 0.951 67 R CB -0.123 30.183 30.300 0.011 0.000 0.851 67 R HN 0.268 nan 8.270 nan 0.000 0.434 68 E N 0.201 120.415 120.200 0.024 0.000 2.106 68 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 68 E C 1.945 178.566 176.600 0.033 0.000 0.984 68 E CA 1.090 57.509 56.400 0.031 0.000 0.806 68 E CB -0.113 29.604 29.700 0.029 0.000 0.750 68 E HN 0.083 nan 8.360 nan 0.000 0.458 69 K N 1.091 121.509 120.400 0.029 0.000 2.002 69 K HA -0.131 4.189 4.320 -0.001 0.000 0.209 69 K C 2.175 178.798 176.600 0.040 0.000 1.048 69 K CA 1.674 57.980 56.287 0.032 0.000 0.930 69 K CB -0.352 32.164 32.500 0.026 0.000 0.714 69 K HN 0.313 nan 8.250 nan 0.000 0.438 70 I N 1.459 122.048 120.570 0.031 0.000 2.208 70 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 70 I C 2.341 178.491 176.117 0.056 0.000 1.097 70 I CA 1.119 62.436 61.300 0.030 0.000 1.363 70 I CB -0.217 37.778 38.000 -0.009 0.000 1.051 70 I HN 0.134 nan 8.210 nan 0.000 0.413 71 L N 0.104 121.359 121.223 0.053 0.000 2.093 71 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 71 L C 2.687 179.629 176.870 0.121 0.000 1.085 71 L CA 1.349 56.249 54.840 0.100 0.000 0.755 71 L CB -1.136 40.968 42.059 0.076 0.000 0.904 71 L HN 0.313 nan 8.230 nan 0.000 0.435 72 G N -0.214 108.634 108.800 0.080 0.000 2.404 72 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.215 72 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.215 72 G C 1.131 176.071 174.900 0.067 0.000 1.174 72 G CA 0.710 45.847 45.100 0.062 0.000 0.780 72 G HN 0.256 nan 8.290 nan 0.000 0.537 73 D N 0.158 120.607 120.400 0.081 0.000 2.092 73 D HA -0.136 4.503 4.640 -0.001 0.000 0.193 73 D C 2.013 178.381 176.300 0.112 0.000 0.994 73 D CA 0.800 54.853 54.000 0.088 0.000 0.828 73 D CB -0.488 40.368 40.800 0.094 0.000 0.963 73 D HN 0.273 nan 8.370 nan 0.000 0.450 74 F N 1.598 121.540 119.950 -0.013 0.000 2.134 74 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 74 F C 1.917 177.704 175.800 -0.022 0.000 1.097 74 F CA 1.496 59.477 58.000 -0.032 0.000 1.264 74 F CB -0.368 38.578 39.000 -0.091 0.000 1.001 74 F HN -0.081 nan 8.300 nan 0.000 0.479 75 N N -0.490 118.205 118.700 -0.010 0.000 2.223 75 N HA -0.228 4.511 4.740 -0.001 0.000 0.185 75 N C 1.727 177.172 175.510 -0.108 0.000 1.016 75 N CA 0.907 53.906 53.050 -0.084 0.000 0.863 75 N CB -0.217 38.281 38.487 0.017 0.000 0.983 75 N HN 0.296 nan 8.380 nan 0.000 0.429 76 Q N 1.424 121.190 119.800 -0.058 0.000 1.993 76 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 76 Q C 2.012 177.965 176.000 -0.077 0.000 0.984 76 Q CA 2.035 57.815 55.803 -0.038 0.000 0.837 76 Q CB -0.590 28.153 28.738 0.008 0.000 0.902 76 Q HN 0.344 nan 8.270 nan 0.000 0.423 77 A N 0.360 123.120 122.820 -0.101 0.000 1.892 77 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 77 A C 2.240 179.625 177.584 -0.331 0.000 1.188 77 A CA 1.774 53.699 52.037 -0.187 0.000 0.631 77 A CB -1.027 17.889 19.000 -0.140 0.000 0.822 77 A HN 0.482 nan 8.150 nan 0.000 0.447 78 L N -0.871 120.129 121.223 -0.371 0.000 2.017 78 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 78 L C 2.700 179.442 176.870 -0.212 0.000 1.073 78 L CA 2.074 56.711 54.840 -0.338 0.000 0.745 78 L CB -0.417 41.401 42.059 -0.402 0.000 0.894 78 L HN 0.542 nan 8.230 nan 0.000 0.432 79 K N 0.021 120.324 120.400 -0.162 0.000 2.026 79 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 79 K C 1.693 178.238 176.600 -0.091 0.000 1.048 79 K CA 1.809 58.035 56.287 -0.101 0.000 0.929 79 K CB -0.004 32.456 32.500 -0.067 0.000 0.713 79 K HN 0.186 nan 8.250 nan 0.000 0.439 80 D N -0.136 120.205 120.400 -0.098 0.000 2.117 80 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 80 D C 1.923 178.160 176.300 -0.105 0.000 0.987 80 D CA 2.014 55.971 54.000 -0.070 0.000 0.829 80 D CB -0.200 40.592 40.800 -0.014 0.000 0.961 80 D HN 0.538 nan 8.370 nan 0.000 0.460 81 T N -4.063 110.376 114.554 -0.191 0.000 3.037 81 T HA 0.323 4.672 4.350 -0.001 0.000 0.252 81 T C 1.680 176.307 174.700 -0.122 0.000 1.073 81 T CA 0.965 62.958 62.100 -0.179 0.000 1.091 81 T CB 0.704 69.398 68.868 -0.289 0.000 0.935 81 T HN 0.198 nan 8.240 nan 0.000 0.488 82 G N 1.300 110.025 108.800 -0.126 0.000 2.176 82 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.253 82 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.253 82 G C -0.016 174.803 174.900 -0.134 0.000 0.979 82 G CA 0.093 45.131 45.100 -0.104 0.000 0.641 82 G HN 0.633 nan 8.290 nan 0.000 0.530 83 L N 0.651 121.780 121.223 -0.156 0.000 2.485 83 L HA 0.260 4.599 4.340 -0.001 0.000 0.275 83 L C 0.878 177.628 176.870 -0.200 0.000 1.207 83 L CA 0.142 54.879 54.840 -0.172 0.000 0.855 83 L CB 0.446 42.427 42.059 -0.130 0.000 1.114 83 L HN 0.040 nan 8.230 nan 0.000 0.485 84 K N 2.232 122.464 120.400 -0.281 0.000 2.132 84 K HA 0.493 4.813 4.320 -0.001 0.000 0.241 84 K C -0.790 175.758 176.600 -0.087 0.000 1.000 84 K CA -0.648 55.494 56.287 -0.242 0.000 0.911 84 K CB 1.994 34.216 32.500 -0.464 0.000 1.093 84 K HN 0.226 nan 8.250 nan 0.000 0.460 85 V N 3.583 123.501 119.914 0.008 0.000 2.315 85 V HA 0.138 4.258 4.120 -0.001 0.000 0.265 85 V C -1.958 174.179 176.094 0.071 0.000 1.019 85 V CA -1.141 61.235 62.300 0.126 0.000 0.824 85 V CB 1.183 33.168 31.823 0.270 0.000 1.072 85 V HN 0.565 nan 8.190 nan 0.000 0.448 86 P HA 0.075 nan 4.420 nan 0.000 0.227 86 P C 0.293 177.603 177.300 0.018 0.000 1.161 86 P CA 0.768 63.906 63.100 0.064 0.000 0.788 86 P CB 0.504 32.285 31.700 0.136 0.000 0.822 87 M N -0.238 119.338 119.600 -0.041 0.000 2.484 87 M HA 0.408 4.888 4.480 -0.001 0.000 0.289 87 M C -2.111 174.048 176.300 -0.236 0.000 1.206 87 M CA -0.963 54.231 55.300 -0.175 0.000 0.892 87 M CB 2.587 34.970 32.600 -0.362 0.000 1.712 87 M HN -0.414 nan 8.290 nan 0.000 0.462 88 V N 2.030 121.753 119.914 -0.318 0.000 2.841 88 V HA 0.796 4.916 4.120 -0.001 0.000 0.310 88 V C -0.468 175.274 176.094 -0.587 0.000 1.090 88 V CA -0.429 61.563 62.300 -0.513 0.000 0.930 88 V CB 2.276 33.840 31.823 -0.430 0.000 1.014 88 V HN 0.989 nan 8.190 nan 0.000 0.425 89 T N 1.710 115.904 114.554 -0.599 0.000 2.812 89 T HA 0.644 4.994 4.350 -0.001 0.000 0.294 89 T C -0.816 173.687 174.700 -0.329 0.000 1.159 89 T CA -0.218 61.501 62.100 -0.635 0.000 1.008 89 T CB 2.157 70.728 68.868 -0.495 0.000 1.289 89 T HN 0.729 nan 8.240 nan 0.000 0.514 90 T N 3.197 117.625 114.554 -0.210 0.000 2.855 90 T HA 0.460 4.809 4.350 -0.001 0.000 0.281 90 T C -0.378 174.286 174.700 -0.059 0.000 1.007 90 T CA -0.765 61.297 62.100 -0.063 0.000 1.009 90 T CB 1.018 69.851 68.868 -0.059 0.000 0.983 90 T HN 0.554 nan 8.240 nan 0.000 0.455 91 N N 3.034 121.625 118.700 -0.182 0.000 2.437 91 N HA 0.190 4.930 4.740 -0.001 0.000 0.243 91 N C -0.420 174.680 175.510 -0.683 0.000 1.041 91 N CA -0.423 52.243 53.050 -0.640 0.000 0.940 91 N CB 0.165 38.239 38.487 -0.689 0.000 1.133 91 N HN 0.583 nan 8.380 nan 0.000 0.506 92 L N 4.434 125.190 121.223 -0.779 0.000 3.154 92 L HA 0.288 4.627 4.340 -0.001 0.000 0.266 92 L C -0.058 176.418 176.870 -0.657 0.000 1.300 92 L CA -0.146 54.052 54.840 -1.070 0.000 1.028 92 L CB -0.376 41.147 42.059 -0.893 0.000 1.412 92 L HN 0.506 nan 8.230 nan 0.000 0.564 93 F N -5.279 114.516 119.950 -0.257 0.000 2.897 93 F HA 0.250 4.777 4.527 -0.001 0.000 0.364 93 F C 1.633 177.468 175.800 0.057 0.000 0.940 93 F CA -0.229 57.713 58.000 -0.097 0.000 1.106 93 F CB -0.249 38.625 39.000 -0.210 0.000 1.034 93 F HN -0.137 nan 8.300 nan 0.000 0.583 94 S N -0.800 114.801 115.700 -0.165 0.000 2.439 94 S HA -0.008 4.462 4.470 -0.001 0.000 0.224 94 S C 0.532 175.154 174.600 0.035 0.000 1.029 94 S CA 0.462 58.679 58.200 0.029 0.000 0.946 94 S CB -0.580 62.597 63.200 -0.037 0.000 0.797 94 S HN 0.538 nan 8.310 nan 0.000 0.504 95 H N 3.036 122.075 119.070 -0.052 0.000 2.790 95 H HA 0.155 4.711 4.556 -0.001 0.000 0.358 95 H C -1.949 173.277 175.328 -0.170 0.000 1.103 95 H CA -1.198 54.705 56.048 -0.242 0.000 1.426 95 H CB 0.711 30.118 29.762 -0.592 0.000 1.424 95 H HN -0.141 nan 8.280 nan 0.000 0.599 96 P HA -0.231 nan 4.420 nan 0.000 0.217 96 P C 1.622 178.830 177.300 -0.154 0.000 1.148 96 P CA 0.946 63.874 63.100 -0.287 0.000 0.828 96 P CB 0.094 31.564 31.700 -0.384 0.000 0.783 97 V N -1.121 118.744 119.914 -0.082 0.000 2.380 97 V HA -0.229 3.891 4.120 -0.001 0.000 0.251 97 V C 1.445 177.430 176.094 -0.182 0.000 1.063 97 V CA 1.804 63.999 62.300 -0.174 0.000 1.055 97 V CB -1.037 30.584 31.823 -0.337 0.000 0.657 97 V HN -0.033 nan 8.190 nan 0.000 0.455 98 F N 1.362 121.379 119.950 0.111 0.000 2.725 98 F HA 0.162 4.689 4.527 -0.001 0.000 0.303 98 F C 1.958 177.769 175.800 0.018 0.000 1.167 98 F CA 0.266 58.304 58.000 0.064 0.000 1.403 98 F CB -1.005 38.020 39.000 0.041 0.000 1.077 98 F HN 0.336 nan 8.300 nan 0.000 0.537 99 K N -0.567 119.907 120.400 0.122 0.000 2.281 99 K HA -0.219 4.100 4.320 -0.001 0.000 0.203 99 K C 0.889 177.516 176.600 0.045 0.000 1.046 99 K CA 1.983 58.305 56.287 0.060 0.000 0.938 99 K CB -0.179 32.330 32.500 0.015 0.000 0.737 99 K HN 0.162 nan 8.250 nan 0.000 0.458 100 D N 0.182 120.625 120.400 0.072 0.000 2.398 100 D HA 0.190 4.829 4.640 -0.001 0.000 0.210 100 D C 0.091 176.432 176.300 0.067 0.000 1.094 100 D CA 0.707 54.740 54.000 0.055 0.000 0.839 100 D CB 0.965 41.807 40.800 0.071 0.000 0.963 100 D HN 0.457 nan 8.370 nan 0.000 0.506 101 G N -1.923 106.935 108.800 0.096 0.000 2.408 101 G HA2 0.269 4.229 3.960 -0.001 0.000 0.682 101 G HA3 0.269 4.229 3.960 -0.001 0.000 0.682 101 G C 0.417 175.439 174.900 0.204 0.000 1.303 101 G CA -0.377 44.764 45.100 0.068 0.000 0.966 101 G HN 0.282 nan 8.290 nan 0.000 0.560 102 G N -1.365 107.490 108.800 0.092 0.000 2.508 102 G HA2 0.465 4.425 3.960 -0.001 0.000 0.217 102 G HA3 0.465 4.425 3.960 -0.001 0.000 0.217 102 G C 1.330 176.393 174.900 0.272 0.000 2.004 102 G CA 0.966 46.124 45.100 0.097 0.000 0.750 102 G HN 0.531 nan 8.290 nan 0.000 0.730 103 F N 2.201 122.163 119.950 0.020 0.000 2.192 103 F HA -0.025 4.502 4.527 -0.001 0.000 0.301 103 F C 2.832 178.677 175.800 0.075 0.000 1.079 103 F CA 1.616 59.646 58.000 0.050 0.000 1.303 103 F CB -0.774 38.247 39.000 0.034 0.000 1.024 103 F HN 0.305 nan 8.300 nan 0.000 0.494 104 T N -3.797 110.925 114.554 0.280 0.000 3.174 104 T HA 0.206 4.555 4.350 -0.001 0.000 0.269 104 T C 0.645 175.462 174.700 0.195 0.000 1.017 104 T CA -0.055 62.179 62.100 0.224 0.000 0.899 104 T CB -0.334 68.699 68.868 0.275 0.000 1.077 104 T HN 0.004 nan 8.240 nan 0.000 0.552 105 S N 1.013 116.824 115.700 0.186 0.000 2.566 105 S HA 0.135 4.604 4.470 -0.001 0.000 0.280 105 S C 1.297 175.979 174.600 0.136 0.000 1.343 105 S CA -0.345 57.952 58.200 0.162 0.000 1.036 105 S CB 0.259 63.574 63.200 0.192 0.000 0.866 105 S HN 0.459 nan 8.310 nan 0.000 0.526 106 N N 1.819 120.587 118.700 0.113 0.000 2.300 106 N HA 0.015 4.754 4.740 -0.001 0.000 0.179 106 N C 0.033 175.591 175.510 0.080 0.000 1.016 106 N CA 0.545 53.650 53.050 0.092 0.000 0.876 106 N CB -0.165 38.371 38.487 0.083 0.000 0.979 106 N HN 0.664 nan 8.380 nan 0.000 0.432 107 D N 0.641 121.091 120.400 0.085 0.000 2.339 107 D HA 0.002 4.642 4.640 -0.001 0.000 0.256 107 D C 1.057 177.412 176.300 0.091 0.000 1.214 107 D CA -0.026 54.019 54.000 0.076 0.000 0.877 107 D CB 0.906 41.746 40.800 0.067 0.000 1.111 107 D HN 0.075 nan 8.370 nan 0.000 0.478 108 R N 2.457 123.002 120.500 0.076 0.000 2.081 108 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 108 R C 2.175 178.531 176.300 0.093 0.000 1.131 108 R CA 1.780 57.927 56.100 0.079 0.000 0.960 108 R CB 0.000 30.335 30.300 0.057 0.000 0.856 108 R HN 0.536 nan 8.270 nan 0.000 0.436 109 S N 0.620 116.369 115.700 0.083 0.000 2.348 109 S HA -0.163 4.306 4.470 -0.001 0.000 0.221 109 S C 2.083 176.771 174.600 0.148 0.000 1.033 109 S CA 1.426 59.680 58.200 0.091 0.000 1.010 109 S CB -0.617 62.614 63.200 0.052 0.000 0.891 109 S HN 0.387 nan 8.310 nan 0.000 0.442 110 I N 1.995 122.656 120.570 0.151 0.000 2.194 110 I HA -0.241 3.928 4.170 -0.001 0.000 0.246 110 I C 3.100 179.414 176.117 0.327 0.000 1.093 110 I CA 1.676 63.121 61.300 0.242 0.000 1.355 110 I CB -0.489 37.622 38.000 0.185 0.000 1.046 110 I HN 0.308 nan 8.210 nan 0.000 0.413 111 R N 0.552 121.199 120.500 0.244 0.000 2.105 111 R HA -0.152 4.188 4.340 -0.001 0.000 0.239 111 R C 2.465 178.897 176.300 0.220 0.000 1.135 111 R CA 1.304 57.546 56.100 0.237 0.000 0.967 111 R CB -0.344 30.051 30.300 0.159 0.000 0.861 111 R HN 0.441 nan 8.270 nan 0.000 0.442 112 R N -0.348 120.267 120.500 0.193 0.000 2.075 112 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 112 R C 2.173 178.607 176.300 0.223 0.000 1.126 112 R CA 1.401 57.599 56.100 0.163 0.000 0.963 112 R CB -0.424 29.956 30.300 0.133 0.000 0.858 112 R HN 0.174 nan 8.270 nan 0.000 0.435 113 F N 1.733 121.763 119.950 0.134 0.000 2.102 113 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 113 F C 2.277 178.224 175.800 0.246 0.000 1.105 113 F CA 1.220 59.310 58.000 0.149 0.000 1.239 113 F CB -0.506 38.560 39.000 0.110 0.000 0.991 113 F HN -0.022 nan 8.300 nan 0.000 0.474 114 A N 0.589 123.541 122.820 0.219 0.000 1.892 114 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 114 A C 2.148 179.808 177.584 0.128 0.000 1.188 114 A CA 2.006 54.130 52.037 0.146 0.000 0.631 114 A CB -1.414 17.772 19.000 0.311 0.000 0.822 114 A HN 0.523 nan 8.150 nan 0.000 0.447 115 L N -0.514 120.843 121.223 0.225 0.000 2.141 115 L HA 0.021 4.361 4.340 -0.001 0.000 0.209 115 L C 2.605 179.516 176.870 0.070 0.000 1.094 115 L CA 2.014 56.972 54.840 0.197 0.000 0.763 115 L CB -0.797 41.278 42.059 0.026 0.000 0.908 115 L HN 0.345 nan 8.230 nan 0.000 0.437 116 A N -0.452 122.390 122.820 0.035 0.000 1.873 116 A HA -0.254 4.065 4.320 -0.001 0.000 0.215 116 A C 2.449 180.097 177.584 0.106 0.000 1.186 116 A CA 1.862 53.937 52.037 0.063 0.000 0.616 116 A CB -0.612 18.452 19.000 0.107 0.000 0.823 116 A HN 0.486 nan 8.150 nan 0.000 0.442 117 K N -0.316 120.020 120.400 -0.107 0.000 2.103 117 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 117 K C 1.812 178.417 176.600 0.009 0.000 1.048 117 K CA 1.643 57.835 56.287 -0.158 0.000 0.930 117 K CB -0.269 31.980 32.500 -0.419 0.000 0.716 117 K HN 0.234 nan 8.250 nan 0.000 0.444 118 V N 1.594 121.540 119.914 0.053 0.000 2.244 118 V HA -0.264 3.856 4.120 -0.001 0.000 0.244 118 V C 2.337 178.456 176.094 0.041 0.000 1.042 118 V CA 1.720 64.107 62.300 0.145 0.000 1.006 118 V CB -0.379 31.609 31.823 0.275 0.000 0.641 118 V HN 0.326 nan 8.190 nan 0.000 0.446 119 L N -0.785 120.400 121.223 -0.064 0.000 2.013 119 L HA -0.276 4.064 4.340 -0.001 0.000 0.212 119 L C 2.547 179.283 176.870 -0.223 0.000 1.073 119 L CA 2.137 56.794 54.840 -0.305 0.000 0.753 119 L CB -0.872 40.886 42.059 -0.501 0.000 0.890 119 L HN 0.419 nan 8.230 nan 0.000 0.432 120 H N -1.125 117.888 119.070 -0.095 0.000 2.352 120 H HA -0.186 4.370 4.556 -0.001 0.000 0.299 120 H C 2.154 177.495 175.328 0.021 0.000 1.097 120 H CA 1.879 57.916 56.048 -0.019 0.000 1.311 120 H CB -0.158 29.591 29.762 -0.022 0.000 1.377 120 H HN 0.250 nan 8.280 nan 0.000 0.504 121 N N 0.265 119.054 118.700 0.148 0.000 2.289 121 N HA -0.095 4.644 4.740 -0.001 0.000 0.184 121 N C 1.513 177.071 175.510 0.080 0.000 1.016 121 N CA 0.726 53.881 53.050 0.174 0.000 0.872 121 N CB -0.124 38.522 38.487 0.265 0.000 0.973 121 N HN 0.350 nan 8.380 nan 0.000 0.433 122 I N 0.087 120.569 120.570 -0.147 0.000 2.252 122 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 122 I C 1.548 177.547 176.117 -0.196 0.000 1.102 122 I CA 0.909 62.008 61.300 -0.335 0.000 1.385 122 I CB -0.284 37.558 38.000 -0.263 0.000 1.064 122 I HN 0.109 nan 8.210 nan 0.000 0.414 123 D N 0.947 121.336 120.400 -0.020 0.000 2.087 123 D HA -0.208 4.432 4.640 -0.001 0.000 0.192 123 D C 2.052 178.305 176.300 -0.078 0.000 0.993 123 D CA 1.308 55.289 54.000 -0.032 0.000 0.828 123 D CB -0.508 40.361 40.800 0.114 0.000 0.968 123 D HN 0.147 nan 8.370 nan 0.000 0.448 124 L N 1.129 122.371 121.223 0.031 0.000 1.990 124 L HA -0.209 4.131 4.340 -0.001 0.000 0.213 124 L C 2.216 179.125 176.870 0.066 0.000 1.072 124 L CA 2.335 57.230 54.840 0.092 0.000 0.755 124 L CB -0.928 41.240 42.059 0.182 0.000 0.889 124 L HN 0.019 nan 8.230 nan 0.000 0.432 125 A N -0.672 122.168 122.820 0.033 0.000 1.917 125 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 125 A C 2.439 179.972 177.584 -0.085 0.000 1.182 125 A CA 2.285 54.332 52.037 0.017 0.000 0.633 125 A CB -1.276 17.796 19.000 0.119 0.000 0.819 125 A HN 0.643 nan 8.150 nan 0.000 0.448 126 A N 0.296 122.946 122.820 -0.284 0.000 1.898 126 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 126 A C 2.036 179.496 177.584 -0.206 0.000 1.181 126 A CA 1.770 53.542 52.037 -0.441 0.000 0.620 126 A CB -0.620 17.608 19.000 -1.286 0.000 0.819 126 A HN 0.792 nan 8.150 nan 0.000 0.442 127 E N -0.712 119.410 120.200 -0.130 0.000 2.153 127 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 127 E C 1.559 178.180 176.600 0.034 0.000 0.988 127 E CA 1.334 57.724 56.400 -0.016 0.000 0.811 127 E CB -0.268 29.447 29.700 0.025 0.000 0.746 127 E HN 0.457 nan 8.360 nan 0.000 0.466 128 M N 0.193 119.837 119.600 0.072 0.000 2.659 128 M HA 0.117 4.597 4.480 -0.001 0.000 0.243 128 M C 1.366 177.710 176.300 0.073 0.000 1.111 128 M CA 1.160 56.536 55.300 0.127 0.000 1.070 128 M CB -0.120 32.626 32.600 0.244 0.000 1.525 128 M HN 0.467 nan 8.290 nan 0.000 0.517 129 G N 1.113 109.928 108.800 0.025 0.000 2.147 129 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.244 129 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.244 129 G C 0.316 175.223 174.900 0.012 0.000 1.005 129 G CA 0.279 45.385 45.100 0.010 0.000 0.713 129 G HN 0.774 nan 8.290 nan 0.000 0.515 130 A N -0.982 121.848 122.820 0.016 0.000 2.425 130 A HA 0.731 5.050 4.320 -0.001 0.000 0.249 130 A C 1.145 178.736 177.584 0.012 0.000 1.084 130 A CA 1.553 53.600 52.037 0.017 0.000 0.781 130 A CB 0.406 19.414 19.000 0.013 0.000 1.019 130 A HN 1.597 nan 8.150 nan 0.000 0.490 131 E N 0.891 121.101 120.200 0.016 0.000 2.307 131 E HA 0.258 4.608 4.350 -0.001 0.000 0.195 131 E C 0.597 177.214 176.600 0.029 0.000 0.975 131 E CA 1.244 57.651 56.400 0.011 0.000 0.878 131 E CB -0.038 29.659 29.700 -0.004 0.000 0.845 131 E HN 0.698 nan 8.360 nan 0.000 0.488 132 T N -0.239 114.336 114.554 0.035 0.000 2.841 132 T HA 0.602 4.951 4.350 -0.001 0.000 0.283 132 T C -1.474 173.267 174.700 0.067 0.000 1.000 132 T CA -0.502 61.629 62.100 0.053 0.000 0.977 132 T CB 1.126 69.993 68.868 -0.001 0.000 0.979 132 T HN 0.240 nan 8.240 nan 0.000 0.446 133 F N 3.451 123.385 119.950 -0.027 0.000 2.403 133 F HA 0.593 5.120 4.527 -0.000 0.000 0.355 133 F C -0.573 175.218 175.800 -0.016 0.000 1.119 133 F CA -0.815 57.165 58.000 -0.034 0.000 1.007 133 F CB 0.689 39.697 39.000 0.013 0.000 1.194 133 F HN 0.278 nan 8.300 nan 0.000 0.443 134 V N 6.992 126.615 119.914 -0.486 0.000 2.567 134 V HA 0.377 4.496 4.120 -0.001 0.000 0.289 134 V C 0.075 175.978 176.094 -0.317 0.000 1.049 134 V CA -0.500 61.626 62.300 -0.290 0.000 0.969 134 V CB 1.712 33.365 31.823 -0.283 0.000 0.995 134 V HN 0.683 nan 8.190 nan 0.000 0.471 135 M N 4.651 124.210 119.600 -0.069 0.000 2.134 135 M HA 0.311 4.791 4.480 -0.001 0.000 0.310 135 M C -1.548 174.794 176.300 0.071 0.000 0.966 135 M CA -0.217 55.063 55.300 -0.034 0.000 0.922 135 M CB 1.962 34.583 32.600 0.033 0.000 1.537 135 M HN 0.796 nan 8.290 nan 0.000 0.424 136 W N 3.931 125.160 121.300 -0.118 0.000 2.296 136 W HA 0.631 5.291 4.660 -0.001 0.000 0.316 136 W C -0.205 176.233 176.519 -0.135 0.000 1.022 136 W CA -1.026 56.260 57.345 -0.098 0.000 1.324 136 W CB 1.207 30.609 29.460 -0.097 0.000 1.227 136 W HN 0.719 nan 8.180 nan 0.000 0.409 137 G N 3.825 112.272 108.800 -0.589 0.000 3.209 137 G HA2 0.321 4.280 3.960 -0.001 0.000 0.274 137 G HA3 0.321 4.280 3.960 -0.001 0.000 0.274 137 G C 0.914 175.200 174.900 -1.024 0.000 0.850 137 G CA 0.020 44.717 45.100 -0.671 0.000 1.907 137 G HN 0.844 nan 8.290 nan 0.000 0.591 138 G N 1.462 109.212 108.800 -1.749 0.000 2.450 138 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.220 138 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.220 138 G C 1.649 176.078 174.900 -0.785 0.000 1.130 138 G CA 0.170 44.150 45.100 -1.868 0.000 0.760 138 G HN 0.480 nan 8.290 nan 0.000 0.557 139 R N 0.369 120.557 120.500 -0.521 0.000 2.362 139 R HA 0.116 4.455 4.340 -0.001 0.000 0.227 139 R C -0.335 175.804 176.300 -0.268 0.000 0.905 139 R CA -0.016 55.914 56.100 -0.284 0.000 1.067 139 R CB 0.483 30.713 30.300 -0.116 0.000 1.078 139 R HN 0.273 nan 8.270 nan 0.000 0.516 140 E N 1.520 121.521 120.200 -0.332 0.000 2.003 140 E HA 0.399 4.748 4.350 -0.001 0.000 0.279 140 E C 0.630 176.826 176.600 -0.673 0.000 1.132 140 E CA -0.061 56.179 56.400 -0.268 0.000 0.888 140 E CB 0.984 30.622 29.700 -0.102 0.000 1.056 140 E HN 0.360 nan 8.360 nan 0.000 0.399 141 G N 1.199 109.479 108.800 -0.866 0.000 2.404 141 G HA2 0.383 4.343 3.960 -0.001 0.000 0.253 141 G HA3 0.383 4.343 3.960 -0.001 0.000 0.253 141 G C -1.028 173.489 174.900 -0.639 0.000 1.253 141 G CA -0.017 44.304 45.100 -1.298 0.000 0.917 141 G HN 0.688 nan 8.290 nan 0.000 0.480 142 S N -1.750 113.687 115.700 -0.438 0.000 2.611 142 S HA 0.671 5.141 4.470 -0.001 0.000 0.268 142 S C -0.204 174.225 174.600 -0.285 0.000 1.156 142 S CA -0.037 58.015 58.200 -0.247 0.000 0.817 142 S CB 2.154 65.289 63.200 -0.108 0.000 1.122 142 S HN 0.537 nan 8.310 nan 0.000 0.466 143 E N -0.635 119.324 120.200 -0.402 0.000 2.340 143 E HA 0.335 4.685 4.350 -0.001 0.000 0.198 143 E C -0.971 175.215 176.600 -0.689 0.000 0.961 143 E CA 0.702 56.712 56.400 -0.650 0.000 0.905 143 E CB 0.158 29.212 29.700 -1.076 0.000 0.884 143 E HN 0.611 nan 8.360 nan 0.000 0.491 144 Y N -0.114 120.175 120.300 -0.018 0.000 2.409 144 Y HA 0.315 4.864 4.550 -0.001 0.000 0.343 144 Y C 0.666 176.573 175.900 0.012 0.000 0.973 144 Y CA -1.357 56.742 58.100 -0.002 0.000 1.064 144 Y CB 1.274 39.735 38.460 0.002 0.000 1.207 144 Y HN -0.234 nan 8.280 nan 0.000 0.452 145 D N 2.111 122.610 120.400 0.164 0.000 2.178 145 D HA -0.075 4.565 4.640 -0.001 0.000 0.202 145 D C 1.945 178.314 176.300 0.115 0.000 0.974 145 D CA 1.548 55.616 54.000 0.113 0.000 0.841 145 D CB -0.141 40.711 40.800 0.086 0.000 0.953 145 D HN 0.932 nan 8.370 nan 0.000 0.478 146 G N -0.298 108.572 108.800 0.117 0.000 3.088 146 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.212 146 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.212 146 G C 1.507 176.465 174.900 0.096 0.000 1.173 146 G CA -0.041 45.113 45.100 0.089 0.000 0.779 146 G HN 0.101 nan 8.290 nan 0.000 0.540 147 S N 0.015 115.793 115.700 0.129 0.000 2.447 147 S HA 0.076 4.546 4.470 -0.001 0.000 0.233 147 S C 0.941 175.612 174.600 0.119 0.000 1.006 147 S CA 0.838 59.115 58.200 0.129 0.000 0.957 147 S CB 0.103 63.395 63.200 0.154 0.000 0.773 147 S HN 0.174 nan 8.310 nan 0.000 0.507 148 K N 1.364 121.843 120.400 0.132 0.000 2.435 148 K HA 0.297 4.616 4.320 -0.001 0.000 0.251 148 K C -1.375 175.281 176.600 0.093 0.000 0.954 148 K CA -0.728 55.642 56.287 0.139 0.000 0.820 148 K CB 1.332 33.986 32.500 0.256 0.000 1.292 148 K HN -0.085 nan 8.250 nan 0.000 0.436 149 D N 2.910 123.346 120.400 0.061 0.000 2.339 149 D HA 0.132 4.772 4.640 -0.001 0.000 0.241 149 D C 0.883 177.176 176.300 -0.011 0.000 1.183 149 D CA -0.186 53.830 54.000 0.027 0.000 0.859 149 D CB 0.715 41.526 40.800 0.019 0.000 1.067 149 D HN 0.405 nan 8.370 nan 0.000 0.484 150 L N 3.317 124.525 121.223 -0.026 0.000 2.201 150 L HA -0.064 4.276 4.340 -0.001 0.000 0.212 150 L C 2.394 179.171 176.870 -0.155 0.000 1.105 150 L CA 0.947 55.718 54.840 -0.114 0.000 0.775 150 L CB -0.309 41.724 42.059 -0.045 0.000 0.913 150 L HN 0.441 nan 8.230 nan 0.000 0.440 151 A N 0.251 123.025 122.820 -0.077 0.000 1.897 151 A HA -0.039 4.281 4.320 -0.001 0.000 0.215 151 A C 2.553 180.104 177.584 -0.056 0.000 1.181 151 A CA 1.424 53.428 52.037 -0.055 0.000 0.620 151 A CB -0.546 18.440 19.000 -0.022 0.000 0.821 151 A HN 0.346 nan 8.150 nan 0.000 0.443 152 A N -0.065 122.727 122.820 -0.046 0.000 1.930 152 A HA 0.212 4.531 4.320 -0.001 0.000 0.217 152 A C 2.465 180.021 177.584 -0.046 0.000 1.175 152 A CA 1.864 53.885 52.037 -0.027 0.000 0.627 152 A CB -0.926 18.071 19.000 -0.005 0.000 0.815 152 A HN 0.989 nan 8.150 nan 0.000 0.443 153 A N -0.106 122.642 122.820 -0.119 0.000 1.908 153 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 153 A C 2.130 179.587 177.584 -0.211 0.000 1.181 153 A CA 1.596 53.506 52.037 -0.212 0.000 0.627 153 A CB -0.598 18.074 19.000 -0.547 0.000 0.818 153 A HN 0.477 nan 8.150 nan 0.000 0.445 154 L N -0.741 120.367 121.223 -0.193 0.000 2.156 154 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 154 L C 2.029 178.960 176.870 0.102 0.000 1.095 154 L CA 1.042 55.866 54.840 -0.028 0.000 0.770 154 L CB -0.544 41.516 42.059 0.001 0.000 0.914 154 L HN 0.254 nan 8.230 nan 0.000 0.439 155 D N -0.022 120.399 120.400 0.035 0.000 2.084 155 D HA -0.139 4.501 4.640 -0.001 0.000 0.194 155 D C 2.384 178.712 176.300 0.047 0.000 0.990 155 D CA 0.951 54.973 54.000 0.037 0.000 0.826 155 D CB -0.085 40.721 40.800 0.009 0.000 0.971 155 D HN 0.078 nan 8.370 nan 0.000 0.453 156 R N 0.138 120.659 120.500 0.036 0.000 2.083 156 R HA -0.113 4.226 4.340 -0.001 0.000 0.237 156 R C 2.249 178.584 176.300 0.058 0.000 1.137 156 R CA 0.682 56.804 56.100 0.038 0.000 0.951 156 R CB -0.985 29.347 30.300 0.053 0.000 0.851 156 R HN 0.275 nan 8.270 nan 0.000 0.434 157 M N 0.796 120.474 119.600 0.130 0.000 2.065 157 M HA -0.176 4.304 4.480 -0.001 0.000 0.259 157 M C 2.334 178.838 176.300 0.340 0.000 1.069 157 M CA 1.766 57.208 55.300 0.237 0.000 1.110 157 M CB -0.315 32.357 32.600 0.120 0.000 1.328 157 M HN -0.021 nan 8.290 nan 0.000 0.405 158 R N -0.276 120.452 120.500 0.380 0.000 2.083 158 R HA -0.229 4.110 4.340 -0.001 0.000 0.237 158 R C 2.254 178.586 176.300 0.053 0.000 1.137 158 R CA 2.203 58.425 56.100 0.203 0.000 0.951 158 R CB -0.568 29.764 30.300 0.053 0.000 0.851 158 R HN 0.663 nan 8.270 nan 0.000 0.434 159 E N -0.995 119.205 120.200 0.001 0.000 2.058 159 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 159 E C 1.794 178.292 176.600 -0.171 0.000 0.997 159 E CA 1.495 57.857 56.400 -0.063 0.000 0.801 159 E CB -0.287 29.377 29.700 -0.060 0.000 0.746 159 E HN 0.545 nan 8.360 nan 0.000 0.450 160 G N 0.356 108.929 108.800 -0.379 0.000 2.414 160 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 160 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 160 G C 1.657 176.263 174.900 -0.490 0.000 1.188 160 G CA 0.961 45.503 45.100 -0.930 0.000 0.783 160 G HN 0.237 nan 8.290 nan 0.000 0.537 161 V N 1.154 121.020 119.914 -0.080 0.000 2.427 161 V HA -0.123 3.996 4.120 -0.001 0.000 0.248 161 V C 2.468 178.643 176.094 0.134 0.000 1.051 161 V CA 1.996 64.424 62.300 0.214 0.000 1.048 161 V CB -0.338 31.723 31.823 0.397 0.000 0.666 161 V HN 0.247 nan 8.190 nan 0.000 0.456 162 D N -0.047 120.405 120.400 0.087 0.000 2.149 162 D HA -0.104 4.536 4.640 -0.001 0.000 0.201 162 D C 2.298 178.657 176.300 0.098 0.000 0.972 162 D CA 1.641 55.739 54.000 0.163 0.000 0.835 162 D CB -0.085 40.808 40.800 0.154 0.000 0.966 162 D HN 0.408 nan 8.370 nan 0.000 0.476 163 T N 0.654 115.214 114.554 0.010 0.000 2.746 163 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 163 T C 2.005 176.698 174.700 -0.012 0.000 1.039 163 T CA 1.411 63.496 62.100 -0.024 0.000 1.142 163 T CB -0.154 68.666 68.868 -0.080 0.000 0.866 163 T HN 0.162 nan 8.240 nan 0.000 0.444 164 A N 1.441 124.269 122.820 0.013 0.000 1.898 164 A HA 0.230 4.550 4.320 -0.001 0.000 0.216 164 A C 2.651 180.268 177.584 0.056 0.000 1.181 164 A CA 1.706 53.777 52.037 0.056 0.000 0.620 164 A CB -1.094 17.989 19.000 0.139 0.000 0.819 164 A HN 0.498 nan 8.150 nan 0.000 0.442 165 A N -0.482 122.354 122.820 0.027 0.000 1.930 165 A HA 0.155 4.474 4.320 -0.001 0.000 0.217 165 A C 2.384 179.813 177.584 -0.258 0.000 1.175 165 A CA 1.853 53.867 52.037 -0.038 0.000 0.627 165 A CB -1.322 17.707 19.000 0.049 0.000 0.815 165 A HN 0.696 nan 8.150 nan 0.000 0.443 166 G N -1.679 106.868 108.800 -0.423 0.000 2.421 166 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 166 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 166 G C 1.555 176.338 174.900 -0.195 0.000 1.171 166 G CA 1.247 46.034 45.100 -0.523 0.000 0.775 166 G HN 0.556 nan 8.290 nan 0.000 0.543 167 Y N 1.202 121.385 120.300 -0.195 0.000 2.145 167 Y HA -0.093 4.457 4.550 -0.001 0.000 0.286 167 Y C 2.641 178.443 175.900 -0.163 0.000 1.145 167 Y CA 1.483 59.492 58.100 -0.152 0.000 1.148 167 Y CB -0.194 38.200 38.460 -0.111 0.000 0.981 167 Y HN 0.177 nan 8.280 nan 0.000 0.507 168 I N 0.140 120.665 120.570 -0.074 0.000 2.163 168 I HA -0.374 3.795 4.170 -0.001 0.000 0.243 168 I C 2.375 178.369 176.117 -0.205 0.000 1.085 168 I CA 1.776 63.022 61.300 -0.090 0.000 1.347 168 I CB -0.409 37.612 38.000 0.035 0.000 1.044 168 I HN 0.185 nan 8.210 nan 0.000 0.408 169 K N 0.488 120.780 120.400 -0.180 0.000 2.009 169 K HA -0.220 4.100 4.320 -0.001 0.000 0.210 169 K C 1.818 178.284 176.600 -0.223 0.000 1.049 169 K CA 2.017 58.205 56.287 -0.164 0.000 0.929 169 K CB -0.280 32.137 32.500 -0.138 0.000 0.714 169 K HN 0.195 nan 8.250 nan 0.000 0.440 170 D N 0.621 120.862 120.400 -0.265 0.000 2.116 170 D HA -0.145 4.495 4.640 -0.001 0.000 0.193 170 D C 1.625 177.679 176.300 -0.410 0.000 0.998 170 D CA 1.228 55.055 54.000 -0.290 0.000 0.836 170 D CB 0.044 40.676 40.800 -0.280 0.000 0.951 170 D HN 0.026 nan 8.370 nan 0.000 0.449 171 K N -0.589 119.411 120.400 -0.666 0.000 2.439 171 K HA 0.087 4.407 4.320 -0.001 0.000 0.197 171 K C 1.318 177.462 176.600 -0.759 0.000 1.041 171 K CA 0.778 56.520 56.287 -0.908 0.000 0.970 171 K CB 0.197 31.776 32.500 -1.535 0.000 0.773 171 K HN 0.261 nan 8.250 nan 0.000 0.479 172 G N 1.503 110.016 108.800 -0.478 0.000 2.153 172 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.252 172 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.252 172 G C -0.282 174.548 174.900 -0.117 0.000 0.994 172 G CA 0.050 45.001 45.100 -0.250 0.000 0.698 172 G HN 0.166 nan 8.290 nan 0.000 0.521 173 Y N 0.841 121.074 120.300 -0.112 0.000 2.411 173 Y HA 0.344 4.893 4.550 -0.001 0.000 0.333 173 Y C 1.076 176.939 175.900 -0.062 0.000 1.186 173 Y CA -1.231 56.819 58.100 -0.084 0.000 1.381 173 Y CB 0.457 38.859 38.460 -0.097 0.000 1.273 173 Y HN 0.360 nan 8.280 nan 0.000 0.546 174 N N 3.414 122.195 118.700 0.133 0.000 3.188 174 N HA 0.293 5.032 4.740 -0.001 0.000 0.279 174 N C -1.251 174.283 175.510 0.040 0.000 1.213 174 N CA 0.035 53.117 53.050 0.053 0.000 1.138 174 N CB -0.233 38.269 38.487 0.025 0.000 1.417 174 N HN 0.576 nan 8.380 nan 0.000 0.526 175 L N 0.094 121.350 121.223 0.055 0.000 2.409 175 L HA 0.568 4.908 4.340 -0.001 0.000 0.262 175 L C -0.047 176.868 176.870 0.075 0.000 0.992 175 L CA -0.854 54.022 54.840 0.060 0.000 0.817 175 L CB 2.541 44.643 42.059 0.072 0.000 1.350 175 L HN 0.173 nan 8.230 nan 0.000 0.411 176 R N 1.789 122.348 120.500 0.099 0.000 2.686 176 R HA 0.654 4.994 4.340 -0.001 0.000 0.286 176 R C -1.165 175.314 176.300 0.298 0.000 0.969 176 R CA -0.834 55.368 56.100 0.169 0.000 0.898 176 R CB 2.682 32.989 30.300 0.012 0.000 1.183 176 R HN 0.452 nan 8.270 nan 0.000 0.456 177 I N 1.708 122.494 120.570 0.360 0.000 2.428 177 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 177 I C 0.046 176.372 176.117 0.349 0.000 1.019 177 I CA -0.181 61.336 61.300 0.362 0.000 1.351 177 I CB 1.660 39.865 38.000 0.342 0.000 1.412 177 I HN 0.586 nan 8.210 nan 0.000 0.513 178 A N 7.698 130.668 122.820 0.251 0.000 2.332 178 A HA 0.670 4.989 4.320 -0.001 0.000 0.300 178 A C -0.673 176.986 177.584 0.126 0.000 1.153 178 A CA -0.551 51.592 52.037 0.178 0.000 0.764 178 A CB 0.629 19.752 19.000 0.205 0.000 1.174 178 A HN 0.637 nan 8.150 nan 0.000 0.467 179 L N 1.623 122.918 121.223 0.119 0.000 2.371 179 L HA 0.439 4.778 4.340 -0.001 0.000 0.272 179 L C 0.559 177.512 176.870 0.138 0.000 1.124 179 L CA -0.168 54.752 54.840 0.133 0.000 0.816 179 L CB 1.240 43.392 42.059 0.155 0.000 1.129 179 L HN 0.829 nan 8.230 nan 0.000 0.448 180 E N 4.784 125.091 120.200 0.178 0.000 2.186 180 E HA 0.372 4.722 4.350 -0.001 0.000 0.255 180 E C -2.525 174.278 176.600 0.340 0.000 0.881 180 E CA -1.908 54.637 56.400 0.242 0.000 0.752 180 E CB 1.728 31.574 29.700 0.243 0.000 1.176 180 E HN 0.264 nan 8.360 nan 0.000 0.421 181 P HA 0.262 nan 4.420 nan 0.000 0.278 181 P C -1.362 176.104 177.300 0.276 0.000 1.238 181 P CA -0.472 62.769 63.100 0.234 0.000 0.794 181 P CB 0.912 32.721 31.700 0.182 0.000 0.955 182 K N 2.941 123.411 120.400 0.117 0.000 2.565 182 K HA 0.274 4.594 4.320 -0.001 0.000 0.251 182 K C -2.289 174.264 176.600 -0.079 0.000 0.956 182 K CA -1.773 54.452 56.287 -0.104 0.000 0.809 182 K CB 2.200 34.587 32.500 -0.189 0.000 1.267 182 K HN 0.117 nan 8.250 nan 0.000 0.438 183 P HA -0.129 nan 4.420 nan 0.000 0.217 183 P C -0.647 176.589 177.300 -0.107 0.000 1.151 183 P CA 1.037 64.085 63.100 -0.086 0.000 0.828 183 P CB 0.084 31.754 31.700 -0.051 0.000 0.788 184 N N -1.452 117.185 118.700 -0.106 0.000 2.927 184 N HA 0.118 4.858 4.740 -0.001 0.000 0.248 184 N C -1.346 174.116 175.510 -0.080 0.000 1.443 184 N CA -0.532 52.456 53.050 -0.103 0.000 0.870 184 N CB 1.729 40.166 38.487 -0.083 0.000 1.444 184 N HN -0.087 nan 8.380 nan 0.000 0.519 185 E N -0.070 120.089 120.200 -0.069 0.000 7.494 185 E HA -0.088 4.261 4.350 -0.001 0.000 0.356 185 E C -2.110 174.501 176.600 0.019 0.000 0.670 185 E CA -0.189 56.194 56.400 -0.028 0.000 1.219 185 E CB 0.221 29.919 29.700 -0.003 0.000 0.933 185 E HN 0.607 nan 8.360 nan 0.000 0.264 186 P HA -0.064 nan 4.420 nan 0.000 0.233 186 P C 0.114 177.358 177.300 -0.093 0.000 1.167 186 P CA 0.754 63.831 63.100 -0.039 0.000 0.770 186 P CB 0.234 31.922 31.700 -0.021 0.000 0.837 187 R N -0.507 119.907 120.500 -0.144 0.000 2.596 187 R HA 0.396 4.736 4.340 -0.001 0.000 0.267 187 R C 1.897 178.093 176.300 -0.174 0.000 1.026 187 R CA -0.161 55.828 56.100 -0.186 0.000 1.087 187 R CB -0.833 29.311 30.300 -0.260 0.000 1.132 187 R HN -0.063 nan 8.270 nan 0.000 0.531 188 G N 0.257 108.937 108.800 -0.200 0.000 2.421 188 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 188 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 188 G C -0.058 174.745 174.900 -0.162 0.000 1.171 188 G CA 0.836 45.831 45.100 -0.175 0.000 0.775 188 G HN 0.483 nan 8.290 nan 0.000 0.543 189 D N -0.526 119.750 120.400 -0.206 0.000 2.787 189 D HA 0.468 5.107 4.640 -0.001 0.000 0.246 189 D C -0.767 175.350 176.300 -0.304 0.000 1.150 189 D CA -0.344 53.537 54.000 -0.198 0.000 0.864 189 D CB 2.440 43.150 40.800 -0.150 0.000 1.481 189 D HN 0.026 nan 8.370 nan 0.000 0.509 190 I N 1.846 122.254 120.570 -0.270 0.000 2.460 190 I HA 0.267 4.437 4.170 -0.001 0.000 0.298 190 I C 0.075 176.045 176.117 -0.246 0.000 0.989 190 I CA -0.809 60.284 61.300 -0.346 0.000 1.173 190 I CB 0.991 38.838 38.000 -0.256 0.000 1.338 190 I HN 0.123 nan 8.210 nan 0.000 0.456 191 F N 5.470 125.322 119.950 -0.163 0.000 2.563 191 F HA 0.164 4.691 4.527 -0.000 0.000 0.363 191 F C 0.824 176.511 175.800 -0.188 0.000 1.123 191 F CA -0.551 57.350 58.000 -0.166 0.000 1.307 191 F CB -0.126 38.781 39.000 -0.154 0.000 1.115 191 F HN 0.257 nan 8.300 nan 0.000 0.592 192 L N 2.960 124.201 121.223 0.029 0.000 3.755 192 L HA -0.217 4.123 4.340 -0.001 0.000 0.587 192 L C -1.730 175.112 176.870 -0.045 0.000 1.235 192 L CA -0.553 54.277 54.840 -0.017 0.000 0.876 192 L CB -1.115 40.899 42.059 -0.076 0.000 1.431 192 L HN 0.457 nan 8.230 nan 0.000 0.840 193 P HA -0.095 nan 4.420 nan 0.000 0.218 193 P C 0.859 178.158 177.300 -0.002 0.000 1.149 193 P CA 1.906 64.907 63.100 -0.164 0.000 0.817 193 P CB 0.132 31.649 31.700 -0.305 0.000 0.785 194 T N -5.623 109.020 114.554 0.148 0.000 2.831 194 T HA 0.389 4.739 4.350 -0.001 0.000 0.287 194 T C 1.086 175.930 174.700 0.241 0.000 1.070 194 T CA -0.721 61.522 62.100 0.239 0.000 1.010 194 T CB 1.104 70.153 68.868 0.301 0.000 1.264 194 T HN -0.278 nan 8.240 nan 0.000 0.532 195 V N 1.365 121.393 119.914 0.190 0.000 2.252 195 V HA -0.081 4.039 4.120 -0.001 0.000 0.249 195 V C 2.914 179.085 176.094 0.129 0.000 1.056 195 V CA 2.852 65.239 62.300 0.145 0.000 1.022 195 V CB -1.473 30.414 31.823 0.108 0.000 0.641 195 V HN 1.108 nan 8.190 nan 0.000 0.445 196 G N -1.093 107.768 108.800 0.102 0.000 2.476 196 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 196 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 196 G C 1.266 176.167 174.900 0.003 0.000 1.164 196 G CA 1.395 46.503 45.100 0.013 0.000 0.768 196 G HN 0.673 nan 8.290 nan 0.000 0.560 197 H N 0.104 119.224 119.070 0.083 0.000 2.423 197 H HA 0.078 4.634 4.556 -0.001 0.000 0.297 197 H C 2.775 178.173 175.328 0.118 0.000 1.075 197 H CA 1.064 57.167 56.048 0.091 0.000 1.342 197 H CB -0.399 29.407 29.762 0.073 0.000 1.395 197 H HN 0.372 nan 8.280 nan 0.000 0.530 198 G N 0.653 109.589 108.800 0.226 0.000 2.414 198 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.215 198 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.215 198 G C 1.621 176.640 174.900 0.199 0.000 1.188 198 G CA 0.785 46.003 45.100 0.197 0.000 0.783 198 G HN 0.276 nan 8.290 nan 0.000 0.537 199 L N 0.875 122.177 121.223 0.132 0.000 2.013 199 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 199 L C 3.456 180.385 176.870 0.098 0.000 1.073 199 L CA 1.227 56.121 54.840 0.091 0.000 0.753 199 L CB -0.585 41.517 42.059 0.072 0.000 0.890 199 L HN 0.312 nan 8.230 nan 0.000 0.432 200 A N 0.146 123.031 122.820 0.109 0.000 1.873 200 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 200 A C 2.215 179.881 177.584 0.137 0.000 1.193 200 A CA 2.059 54.155 52.037 0.098 0.000 0.629 200 A CB -1.029 18.018 19.000 0.078 0.000 0.826 200 A HN 0.447 nan 8.150 nan 0.000 0.447 201 F N 0.668 120.645 119.950 0.045 0.000 2.126 201 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 201 F C 1.929 177.750 175.800 0.035 0.000 1.096 201 F CA 1.823 59.850 58.000 0.045 0.000 1.255 201 F CB -0.259 38.782 39.000 0.067 0.000 0.997 201 F HN 0.196 nan 8.300 nan 0.000 0.479 202 I N 0.552 121.137 120.570 0.025 0.000 2.194 202 I HA -0.288 3.882 4.170 -0.001 0.000 0.246 202 I C 2.027 178.065 176.117 -0.130 0.000 1.093 202 I CA 1.350 62.601 61.300 -0.082 0.000 1.355 202 I CB -0.600 37.411 38.000 0.019 0.000 1.046 202 I HN 0.141 nan 8.210 nan 0.000 0.413 203 E N 0.536 120.690 120.200 -0.077 0.000 2.472 203 E HA -0.163 4.186 4.350 -0.001 0.000 0.200 203 E C 1.662 178.198 176.600 -0.107 0.000 1.046 203 E CA 0.711 57.067 56.400 -0.074 0.000 0.871 203 E CB -0.162 29.517 29.700 -0.035 0.000 0.806 203 E HN 0.569 nan 8.360 nan 0.000 0.533 204 Q N -0.247 119.451 119.800 -0.169 0.000 2.319 204 Q HA 0.215 4.555 4.340 -0.001 0.000 0.202 204 Q C 0.660 176.517 176.000 -0.238 0.000 0.896 204 Q CA 0.005 55.698 55.803 -0.183 0.000 0.942 204 Q CB 0.671 29.303 28.738 -0.177 0.000 1.083 204 Q HN 0.268 nan 8.270 nan 0.000 0.510 205 L N 0.434 121.498 121.223 -0.265 0.000 2.360 205 L HA 0.220 4.560 4.340 -0.001 0.000 0.271 205 L C 1.735 178.501 176.870 -0.173 0.000 1.057 205 L CA -0.319 54.380 54.840 -0.236 0.000 0.803 205 L CB 1.090 43.003 42.059 -0.243 0.000 1.207 205 L HN 0.035 nan 8.230 nan 0.000 0.445 206 E N 0.643 120.724 120.200 -0.198 0.000 2.072 206 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 206 E C 0.301 176.673 176.600 -0.380 0.000 0.982 206 E CA 0.912 57.114 56.400 -0.329 0.000 0.803 206 E CB 0.282 29.698 29.700 -0.473 0.000 0.755 206 E HN 0.540 nan 8.360 nan 0.000 0.453 207 H N -1.084 117.969 119.070 -0.028 0.000 2.476 207 H HA 0.208 4.764 4.556 -0.001 0.000 0.256 207 H C 0.904 176.241 175.328 0.015 0.000 1.321 207 H CA 0.210 56.258 56.048 -0.000 0.000 1.056 207 H CB 0.641 30.412 29.762 0.016 0.000 1.643 207 H HN 0.173 nan 8.280 nan 0.000 0.541 208 G N 1.177 110.012 108.800 0.058 0.000 2.598 208 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.215 208 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.215 208 G C 1.398 176.348 174.900 0.084 0.000 1.131 208 G CA 0.427 45.552 45.100 0.041 0.000 0.785 208 G HN 0.454 nan 8.290 nan 0.000 0.539 209 D N 1.516 121.976 120.400 0.102 0.000 2.218 209 D HA -0.157 4.482 4.640 -0.001 0.000 0.204 209 D C 2.117 178.542 176.300 0.207 0.000 0.976 209 D CA 0.874 54.950 54.000 0.127 0.000 0.853 209 D CB -0.441 40.412 40.800 0.088 0.000 0.939 209 D HN 0.592 nan 8.370 nan 0.000 0.481 210 I N -2.178 118.524 120.570 0.221 0.000 3.974 210 I HA 0.291 4.461 4.170 -0.001 0.000 0.334 210 I C -0.525 175.837 176.117 0.409 0.000 1.437 210 I CA -0.622 60.849 61.300 0.284 0.000 1.113 210 I CB 0.708 38.809 38.000 0.168 0.000 1.063 210 I HN -0.313 nan 8.210 nan 0.000 0.400 211 V N 2.061 122.159 119.914 0.306 0.000 2.384 211 V HA 0.856 4.976 4.120 -0.001 0.000 0.287 211 V C 0.595 176.628 176.094 -0.102 0.000 1.020 211 V CA -0.180 62.235 62.300 0.193 0.000 0.850 211 V CB 0.933 32.851 31.823 0.159 0.000 0.987 211 V HN 0.457 nan 8.190 nan 0.000 0.436 212 G N 3.967 112.520 108.800 -0.411 0.000 3.135 212 G HA2 0.721 4.681 3.960 -0.001 0.000 0.278 212 G HA3 0.721 4.681 3.960 -0.001 0.000 0.278 212 G C -1.542 173.122 174.900 -0.394 0.000 1.302 212 G CA -0.658 43.818 45.100 -1.041 0.000 0.880 212 G HN 0.426 nan 8.290 nan 0.000 0.574 213 L N 0.305 121.331 121.223 -0.329 0.000 2.319 213 L HA 0.529 4.868 4.340 -0.001 0.000 0.267 213 L C -0.979 175.937 176.870 0.076 0.000 1.011 213 L CA -0.735 54.081 54.840 -0.041 0.000 0.818 213 L CB 2.022 44.073 42.059 -0.013 0.000 1.316 213 L HN 0.642 nan 8.230 nan 0.000 0.432 214 N N 2.513 121.284 118.700 0.119 0.000 2.790 214 N HA 0.336 5.075 4.740 -0.001 0.000 0.256 214 N C -2.721 172.876 175.510 0.145 0.000 1.409 214 N CA -1.413 51.736 53.050 0.167 0.000 0.799 214 N CB 1.091 39.679 38.487 0.169 0.000 1.170 214 N HN 0.138 nan 8.380 nan 0.000 0.507 215 P HA 0.176 nan 4.420 nan 0.000 0.275 215 P C -0.785 176.643 177.300 0.213 0.000 1.227 215 P CA 0.030 63.257 63.100 0.212 0.000 0.781 215 P CB 1.002 32.841 31.700 0.232 0.000 0.906 216 E N 0.966 121.218 120.200 0.087 0.000 2.187 216 E HA 0.225 4.575 4.350 -0.001 0.000 0.268 216 E C 0.546 176.919 176.600 -0.378 0.000 0.896 216 E CA -0.472 55.791 56.400 -0.227 0.000 0.766 216 E CB 0.871 30.148 29.700 -0.705 0.000 1.142 216 E HN 0.275 nan 8.360 nan 0.000 0.408 217 T N 2.884 116.928 114.554 -0.849 0.000 2.564 217 T HA -0.267 4.083 4.350 -0.001 0.000 0.264 217 T C 1.559 175.934 174.700 -0.541 0.000 1.100 217 T CA 1.856 63.173 62.100 -1.304 0.000 1.171 217 T CB -0.541 67.877 68.868 -0.751 0.000 0.863 217 T HN 0.752 nan 8.240 nan 0.000 0.430 218 G N 0.193 108.813 108.800 -0.300 0.000 2.422 218 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 218 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 218 G C 1.254 176.164 174.900 0.017 0.000 1.146 218 G CA 0.844 45.870 45.100 -0.123 0.000 0.769 218 G HN 0.669 nan 8.290 nan 0.000 0.547 219 H N 0.066 119.065 119.070 -0.119 0.000 2.321 219 H HA -0.045 4.510 4.556 -0.001 0.000 0.300 219 H C 2.611 177.940 175.328 0.002 0.000 1.087 219 H CA 0.960 56.977 56.048 -0.052 0.000 1.319 219 H CB 0.300 30.044 29.762 -0.029 0.000 1.379 219 H HN 0.237 nan 8.280 nan 0.000 0.501 220 E N 1.076 121.386 120.200 0.184 0.000 2.110 220 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 220 E C 2.082 178.747 176.600 0.108 0.000 0.988 220 E CA 0.939 57.450 56.400 0.185 0.000 0.804 220 E CB -0.213 29.689 29.700 0.337 0.000 0.745 220 E HN 0.646 nan 8.360 nan 0.000 0.458 221 Q N -0.331 119.503 119.800 0.056 0.000 2.437 221 Q HA 0.042 4.382 4.340 -0.001 0.000 0.210 221 Q C 1.894 177.894 176.000 -0.000 0.000 0.972 221 Q CA 0.597 56.410 55.803 0.016 0.000 0.903 221 Q CB -0.141 28.584 28.738 -0.021 0.000 0.967 221 Q HN 0.276 nan 8.270 nan 0.000 0.486 222 M N -0.602 118.998 119.600 0.001 0.000 2.562 222 M HA 0.031 4.510 4.480 -0.001 0.000 0.257 222 M C 1.491 177.789 176.300 -0.003 0.000 1.099 222 M CA 0.598 55.889 55.300 -0.016 0.000 1.099 222 M CB 0.388 32.969 32.600 -0.032 0.000 1.427 222 M HN 0.139 nan 8.290 nan 0.000 0.489 223 A N -0.434 122.396 122.820 0.016 0.000 2.390 223 A HA 0.525 4.844 4.320 -0.001 0.000 0.232 223 A C 1.448 179.046 177.584 0.024 0.000 1.233 223 A CA 0.382 52.433 52.037 0.022 0.000 0.907 223 A CB -0.277 18.748 19.000 0.042 0.000 0.967 223 A HN 0.532 nan 8.150 nan 0.000 0.512 224 G N -0.137 108.673 108.800 0.017 0.000 2.198 224 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.260 224 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.260 224 G C 0.056 174.963 174.900 0.012 0.000 1.025 224 G CA 0.590 45.694 45.100 0.008 0.000 0.769 224 G HN 0.491 nan 8.290 nan 0.000 0.507 225 L N -0.581 120.663 121.223 0.034 0.000 2.431 225 L HA 0.470 4.810 4.340 -0.001 0.000 0.260 225 L C 0.797 177.683 176.870 0.027 0.000 1.098 225 L CA -1.215 53.645 54.840 0.034 0.000 0.800 225 L CB 0.638 42.740 42.059 0.071 0.000 1.210 225 L HN 0.135 nan 8.230 nan 0.000 0.465 226 N N 0.533 119.214 118.700 -0.031 0.000 2.406 226 N HA 0.011 4.751 4.740 -0.001 0.000 0.251 226 N C 0.462 176.006 175.510 0.056 0.000 1.069 226 N CA -0.036 52.959 53.050 -0.092 0.000 0.947 226 N CB 0.687 38.909 38.487 -0.441 0.000 1.111 226 N HN 0.533 nan 8.380 nan 0.000 0.497 227 F N 3.819 123.757 119.950 -0.019 0.000 2.095 227 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 227 F C 2.000 177.835 175.800 0.060 0.000 1.104 227 F CA 1.682 59.702 58.000 0.033 0.000 1.232 227 F CB -0.582 38.451 39.000 0.054 0.000 0.987 227 F HN 0.456 nan 8.300 nan 0.000 0.475 228 T N -0.715 113.854 114.554 0.025 0.000 2.720 228 T HA -0.256 4.094 4.350 -0.001 0.000 0.268 228 T C 1.772 176.501 174.700 0.050 0.000 1.037 228 T CA 2.037 64.131 62.100 -0.010 0.000 1.144 228 T CB -0.808 68.134 68.868 0.123 0.000 0.864 228 T HN 0.524 nan 8.240 nan 0.000 0.444 229 H N 0.157 119.190 119.070 -0.061 0.000 2.321 229 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 229 H C 2.766 178.051 175.328 -0.072 0.000 1.087 229 H CA 0.575 56.586 56.048 -0.061 0.000 1.319 229 H CB -0.365 29.358 29.762 -0.064 0.000 1.379 229 H HN 0.430 nan 8.280 nan 0.000 0.501 230 G N 1.752 110.575 108.800 0.038 0.000 2.446 230 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 230 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 230 G C 1.781 176.626 174.900 -0.093 0.000 1.168 230 G CA 1.214 46.304 45.100 -0.017 0.000 0.771 230 G HN 0.551 nan 8.290 nan 0.000 0.551 231 I N -1.263 119.143 120.570 -0.274 0.000 2.546 231 I HA 0.213 4.383 4.170 -0.001 0.000 0.255 231 I C 2.720 178.815 176.117 -0.038 0.000 1.163 231 I CA 1.204 62.353 61.300 -0.252 0.000 1.457 231 I CB -0.263 37.427 38.000 -0.515 0.000 1.092 231 I HN 0.125 nan 8.210 nan 0.000 0.434 232 A N 0.917 123.762 122.820 0.042 0.000 1.933 232 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 232 A C 2.452 180.159 177.584 0.205 0.000 1.175 232 A CA 1.960 54.136 52.037 0.232 0.000 0.628 232 A CB -0.720 18.414 19.000 0.224 0.000 0.814 232 A HN 0.665 nan 8.150 nan 0.000 0.444 233 Q N -0.877 118.986 119.800 0.105 0.000 2.123 233 Q HA -0.022 4.317 4.340 -0.001 0.000 0.199 233 Q C 2.232 178.372 176.000 0.233 0.000 0.966 233 Q CA 1.126 57.019 55.803 0.150 0.000 0.845 233 Q CB -0.270 28.510 28.738 0.070 0.000 0.907 233 Q HN 0.627 nan 8.270 nan 0.000 0.439 234 A N 0.760 123.665 122.820 0.142 0.000 1.877 234 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 234 A C 2.021 179.700 177.584 0.159 0.000 1.186 234 A CA 0.975 53.078 52.037 0.110 0.000 0.620 234 A CB -0.774 18.251 19.000 0.042 0.000 0.822 234 A HN 0.438 nan 8.150 nan 0.000 0.443 235 L N -2.360 118.989 121.223 0.210 0.000 2.012 235 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 235 L C 2.545 179.600 176.870 0.309 0.000 1.073 235 L CA 1.929 56.941 54.840 0.286 0.000 0.748 235 L CB -0.427 41.854 42.059 0.370 0.000 0.891 235 L HN 0.795 nan 8.230 nan 0.000 0.431 236 W N 0.443 121.801 121.300 0.097 0.000 2.374 236 W HA -0.210 4.450 4.660 -0.000 0.000 0.288 236 W C 2.201 178.725 176.519 0.008 0.000 1.218 236 W CA 1.545 58.885 57.345 -0.009 0.000 1.245 236 W CB -0.040 29.357 29.460 -0.105 0.000 1.126 236 W HN 0.101 nan 8.180 nan 0.000 0.545 237 A N 0.005 122.831 122.820 0.010 0.000 2.218 237 A HA 0.063 4.383 4.320 -0.001 0.000 0.209 237 A C 0.634 178.179 177.584 -0.065 0.000 1.168 237 A CA 0.855 52.805 52.037 -0.145 0.000 0.804 237 A CB -0.552 18.454 19.000 0.010 0.000 0.834 237 A HN 0.401 nan 8.150 nan 0.000 0.482 238 E N -0.850 119.366 120.200 0.028 0.000 2.246 238 E HA -0.166 4.184 4.350 -0.001 0.000 0.211 238 E C -0.380 176.327 176.600 0.178 0.000 1.278 238 E CA 0.467 56.934 56.400 0.112 0.000 0.694 238 E CB -0.858 28.885 29.700 0.072 0.000 1.166 238 E HN 0.414 nan 8.360 nan 0.000 0.370 239 K N 0.148 120.621 120.400 0.122 0.000 2.520 239 K HA 0.147 4.467 4.320 -0.001 0.000 0.206 239 K C 0.018 176.581 176.600 -0.061 0.000 1.122 239 K CA -0.372 55.872 56.287 -0.071 0.000 1.045 239 K CB 0.548 32.965 32.500 -0.138 0.000 0.932 239 K HN 0.152 nan 8.250 nan 0.000 0.571 240 L N 2.174 123.515 121.223 0.197 0.000 2.356 240 L HA 0.237 4.576 4.340 -0.001 0.000 0.282 240 L C 0.277 177.462 176.870 0.526 0.000 1.132 240 L CA 0.135 55.108 54.840 0.223 0.000 0.923 240 L CB -0.274 41.874 42.059 0.148 0.000 1.278 240 L HN -0.100 nan 8.230 nan 0.000 0.436 241 F N 2.695 122.773 119.950 0.213 0.000 2.473 241 F HA 0.222 4.748 4.527 -0.001 0.000 0.294 241 F C 1.200 177.222 175.800 0.370 0.000 1.103 241 F CA 0.083 58.236 58.000 0.254 0.000 1.442 241 F CB -0.467 38.642 39.000 0.181 0.000 1.097 241 F HN 0.547 nan 8.300 nan 0.000 0.547 242 H N -1.680 117.611 119.070 0.369 0.000 2.981 242 H HA 0.498 5.054 4.556 -0.001 0.000 0.327 242 H C -1.487 173.856 175.328 0.025 0.000 1.342 242 H CA -0.718 55.471 56.048 0.236 0.000 1.123 242 H CB 2.380 32.232 29.762 0.150 0.000 1.851 242 H HN -0.060 nan 8.280 nan 0.000 0.531 243 I N 2.062 122.456 120.570 -0.294 0.000 2.692 243 I HA 0.178 4.347 4.170 -0.001 0.000 0.293 243 I C -1.591 174.424 176.117 -0.170 0.000 1.200 243 I CA -0.567 60.604 61.300 -0.215 0.000 1.036 243 I CB 2.018 39.778 38.000 -0.400 0.000 1.258 243 I HN 0.438 nan 8.210 nan 0.000 0.421 244 D N 8.100 128.481 120.400 -0.031 0.000 2.381 244 D HA 0.505 5.145 4.640 -0.001 0.000 0.235 244 D C -0.847 175.345 176.300 -0.181 0.000 1.068 244 D CA 0.080 54.053 54.000 -0.044 0.000 0.832 244 D CB 1.935 42.752 40.800 0.028 0.000 1.101 244 D HN 0.312 nan 8.370 nan 0.000 0.515 245 L N 3.189 124.231 121.223 -0.302 0.000 2.307 245 L HA 0.532 4.872 4.340 -0.001 0.000 0.284 245 L C 0.221 177.091 176.870 0.001 0.000 1.023 245 L CA -0.735 53.925 54.840 -0.300 0.000 0.810 245 L CB 0.911 42.500 42.059 -0.783 0.000 1.231 245 L HN 0.402 nan 8.230 nan 0.000 0.423 246 N N 1.563 120.336 118.700 0.121 0.000 3.449 246 N HA 0.673 5.412 4.740 -0.001 0.000 0.312 246 N C -0.969 174.623 175.510 0.136 0.000 1.557 246 N CA -0.596 52.546 53.050 0.152 0.000 0.864 246 N CB 1.337 39.852 38.487 0.047 0.000 1.799 246 N HN 0.503 nan 8.380 nan 0.000 0.554 247 G N -1.498 107.323 108.800 0.035 0.000 2.612 247 G HA2 0.568 4.528 3.960 -0.001 0.000 0.298 247 G HA3 0.568 4.528 3.960 -0.001 0.000 0.298 247 G C -1.826 173.039 174.900 -0.058 0.000 1.336 247 G CA -0.357 44.730 45.100 -0.022 0.000 0.953 247 G HN 0.675 nan 8.290 nan 0.000 0.482 248 Q N -0.181 119.572 119.800 -0.079 0.000 2.340 248 Q HA 0.552 4.892 4.340 -0.001 0.000 0.276 248 Q C -0.898 175.048 176.000 -0.089 0.000 1.048 248 Q CA -0.607 55.132 55.803 -0.107 0.000 0.832 248 Q CB 1.772 30.442 28.738 -0.114 0.000 1.373 248 Q HN 0.485 nan 8.270 nan 0.000 0.409 249 R N 2.490 122.930 120.500 -0.100 0.000 2.664 249 R HA 0.653 4.992 4.340 -0.001 0.000 0.281 249 R C -0.344 175.913 176.300 -0.071 0.000 1.383 249 R CA 0.135 56.193 56.100 -0.070 0.000 1.563 249 R CB 0.817 31.084 30.300 -0.054 0.000 1.131 249 R HN 0.962 nan 8.270 nan 0.000 0.599 250 G N 1.455 110.217 108.800 -0.064 0.000 2.631 250 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.504 250 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.504 250 G C -0.400 174.466 174.900 -0.056 0.000 1.306 250 G CA -1.074 43.995 45.100 -0.050 0.000 0.897 250 G HN 0.352 nan 8.290 nan 0.000 0.520 251 I N 2.050 122.600 120.570 -0.034 0.000 2.347 251 I HA 0.476 4.645 4.170 -0.001 0.000 0.294 251 I C 0.750 176.856 176.117 -0.018 0.000 1.090 251 I CA 0.327 61.611 61.300 -0.026 0.000 1.314 251 I CB 0.286 38.279 38.000 -0.011 0.000 1.423 251 I HN 0.874 nan 8.210 nan 0.000 0.503 252 K N 5.112 125.492 120.400 -0.033 0.000 2.889 252 K HA 0.241 4.561 4.320 -0.001 0.000 0.290 252 K C -0.817 175.773 176.600 -0.016 0.000 1.035 252 K CA -1.081 55.218 56.287 0.019 0.000 0.776 252 K CB 0.443 32.968 32.500 0.041 0.000 1.457 252 K HN 0.231 nan 8.250 nan 0.000 0.363 253 Y N 0.532 120.832 120.300 -0.001 0.000 2.812 253 Y HA 0.073 4.623 4.550 -0.001 0.000 0.348 253 Y C 0.149 176.038 175.900 -0.019 0.000 1.274 253 Y CA -0.239 57.859 58.100 -0.003 0.000 1.489 253 Y CB -0.025 38.449 38.460 0.022 0.000 1.348 253 Y HN 0.593 nan 8.280 nan 0.000 0.646 254 D N 2.568 122.918 120.400 -0.084 0.000 2.349 254 D HA -0.001 4.639 4.640 -0.001 0.000 0.266 254 D C 0.402 176.558 176.300 -0.240 0.000 1.293 254 D CA 0.336 54.243 54.000 -0.156 0.000 0.926 254 D CB 0.717 41.473 40.800 -0.073 0.000 1.090 254 D HN 0.774 nan 8.370 nan 0.000 0.502 255 Q N 1.967 121.533 119.800 -0.390 0.000 2.137 255 Q HA -0.058 4.282 4.340 -0.001 0.000 0.198 255 Q C -0.108 175.793 176.000 -0.164 0.000 0.960 255 Q CA 0.500 56.101 55.803 -0.337 0.000 0.847 255 Q CB 0.287 28.804 28.738 -0.368 0.000 0.915 255 Q HN 0.579 nan 8.270 nan 0.000 0.448 256 D N 0.555 120.869 120.400 -0.144 0.000 2.699 256 D HA -0.166 4.474 4.640 -0.001 0.000 0.239 256 D C -0.594 175.697 176.300 -0.014 0.000 1.136 256 D CA 0.650 54.590 54.000 -0.099 0.000 0.668 256 D CB -1.387 39.298 40.800 -0.192 0.000 1.060 256 D HN 0.245 nan 8.370 nan 0.000 0.429 257 L N -0.758 120.467 121.223 0.004 0.000 2.479 257 L HA 0.302 4.642 4.340 -0.001 0.000 0.248 257 L C 1.447 178.352 176.870 0.059 0.000 1.205 257 L CA -0.883 53.988 54.840 0.051 0.000 0.817 257 L CB 0.335 42.417 42.059 0.039 0.000 1.162 257 L HN -0.211 nan 8.230 nan 0.000 0.486 258 V N 0.656 120.516 119.914 -0.089 0.000 2.872 258 V HA -0.137 3.982 4.120 -0.001 0.000 0.307 258 V C 0.202 176.185 176.094 -0.185 0.000 1.072 258 V CA 0.011 62.095 62.300 -0.359 0.000 1.148 258 V CB 0.329 31.642 31.823 -0.849 0.000 0.954 258 V HN 0.374 nan 8.190 nan 0.000 0.490 259 F N 3.770 123.568 119.950 -0.254 0.000 2.608 259 F HA 0.465 4.992 4.527 -0.000 0.000 0.380 259 F C 1.241 177.014 175.800 -0.045 0.000 1.083 259 F CA 0.974 58.936 58.000 -0.065 0.000 1.266 259 F CB 0.261 39.332 39.000 0.118 0.000 1.076 259 F HN 0.788 nan 8.300 nan 0.000 0.574 260 G N 4.267 112.709 108.800 -0.597 0.000 2.217 260 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.246 260 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.246 260 G C 0.951 175.813 174.900 -0.063 0.000 0.990 260 G CA 0.321 45.169 45.100 -0.420 0.000 0.627 260 G HN 0.833 nan 8.290 nan 0.000 0.522 261 H N 0.792 119.751 119.070 -0.185 0.000 2.533 261 H HA 0.344 4.900 4.556 -0.001 0.000 0.271 261 H C 1.948 177.216 175.328 -0.101 0.000 1.000 261 H CA 0.219 56.196 56.048 -0.118 0.000 1.149 261 H CB 0.548 30.263 29.762 -0.078 0.000 1.375 261 H HN 0.517 nan 8.280 nan 0.000 0.582 262 G N 0.155 108.946 108.800 -0.015 0.000 3.434 262 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.197 262 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.197 262 G C -0.488 174.372 174.900 -0.067 0.000 1.559 262 G CA -0.296 44.775 45.100 -0.048 0.000 0.852 262 G HN 0.122 nan 8.290 nan 0.000 0.682 263 D N 0.807 121.166 120.400 -0.067 0.000 2.359 263 D HA 0.144 4.784 4.640 -0.001 0.000 0.250 263 D C 1.284 177.545 176.300 -0.065 0.000 1.264 263 D CA -0.494 53.476 54.000 -0.050 0.000 0.911 263 D CB 1.244 42.029 40.800 -0.026 0.000 1.056 263 D HN 0.026 nan 8.370 nan 0.000 0.499 264 L N 4.049 125.230 121.223 -0.070 0.000 2.027 264 L HA -0.102 4.238 4.340 -0.001 0.000 0.206 264 L C 2.082 178.938 176.870 -0.023 0.000 1.074 264 L CA 1.784 56.572 54.840 -0.086 0.000 0.745 264 L CB -0.810 41.189 42.059 -0.101 0.000 0.898 264 L HN 0.401 nan 8.230 nan 0.000 0.433 265 T N -1.557 113.013 114.554 0.027 0.000 2.746 265 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 265 T C 2.090 176.958 174.700 0.280 0.000 1.039 265 T CA 1.535 63.725 62.100 0.151 0.000 1.142 265 T CB -0.388 68.567 68.868 0.146 0.000 0.866 265 T HN 0.427 nan 8.240 nan 0.000 0.444 266 S N 0.911 116.716 115.700 0.176 0.000 2.368 266 S HA -0.072 4.398 4.470 -0.001 0.000 0.225 266 S C 2.395 177.120 174.600 0.208 0.000 1.030 266 S CA 1.275 59.596 58.200 0.201 0.000 0.999 266 S CB -0.532 62.742 63.200 0.124 0.000 0.844 266 S HN 0.523 nan 8.310 nan 0.000 0.459 267 A N 0.836 123.701 122.820 0.076 0.000 1.877 267 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 267 A C 1.964 179.595 177.584 0.078 0.000 1.186 267 A CA 1.723 53.732 52.037 -0.046 0.000 0.620 267 A CB -1.174 17.539 19.000 -0.478 0.000 0.822 267 A HN 0.662 nan 8.150 nan 0.000 0.443 268 F N -0.228 119.659 119.950 -0.106 0.000 2.095 268 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 268 F C 1.814 177.489 175.800 -0.209 0.000 1.104 268 F CA 1.634 59.511 58.000 -0.204 0.000 1.232 268 F CB -0.591 38.197 39.000 -0.353 0.000 0.987 268 F HN 0.207 nan 8.300 nan 0.000 0.475 269 F N 0.023 119.909 119.950 -0.106 0.000 2.407 269 F HA -0.097 4.429 4.527 -0.001 0.000 0.299 269 F C 2.455 178.199 175.800 -0.093 0.000 1.097 269 F CA 1.547 59.435 58.000 -0.186 0.000 1.422 269 F CB -1.103 37.884 39.000 -0.021 0.000 1.067 269 F HN -0.109 nan 8.300 nan 0.000 0.539 270 T N -0.651 114.006 114.554 0.171 0.000 2.812 270 T HA -0.101 4.248 4.350 -0.001 0.000 0.264 270 T C 2.299 177.050 174.700 0.086 0.000 1.042 270 T CA 1.217 63.431 62.100 0.190 0.000 1.140 270 T CB -0.464 68.664 68.868 0.432 0.000 0.870 270 T HN -0.011 nan 8.240 nan 0.000 0.445 271 V N 2.000 121.934 119.914 0.034 0.000 2.255 271 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 271 V C 2.355 178.344 176.094 -0.176 0.000 1.051 271 V CA 2.243 64.461 62.300 -0.136 0.000 1.018 271 V CB -0.751 30.914 31.823 -0.264 0.000 0.641 271 V HN 0.552 nan 8.190 nan 0.000 0.445 272 D N -0.445 119.775 120.400 -0.301 0.000 2.133 272 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 272 D C 2.112 178.334 176.300 -0.130 0.000 0.997 272 D CA 1.440 55.277 54.000 -0.272 0.000 0.840 272 D CB -0.157 40.386 40.800 -0.428 0.000 0.947 272 D HN 0.266 nan 8.370 nan 0.000 0.452 273 L N 0.323 121.485 121.223 -0.102 0.000 2.027 273 L HA -0.083 4.257 4.340 -0.001 0.000 0.206 273 L C 2.244 179.028 176.870 -0.143 0.000 1.074 273 L CA 1.366 56.114 54.840 -0.153 0.000 0.745 273 L CB -0.808 41.183 42.059 -0.114 0.000 0.898 273 L HN 0.310 nan 8.230 nan 0.000 0.433 274 L N -0.563 120.632 121.223 -0.046 0.000 2.056 274 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 274 L C 2.695 179.593 176.870 0.048 0.000 1.078 274 L CA 1.005 55.874 54.840 0.050 0.000 0.749 274 L CB -0.447 41.706 42.059 0.156 0.000 0.901 274 L HN 0.249 nan 8.230 nan 0.000 0.433 275 E N 0.037 120.247 120.200 0.016 0.000 2.042 275 E HA -0.070 4.280 4.350 -0.001 0.000 0.189 275 E C 1.778 178.364 176.600 -0.023 0.000 0.974 275 E CA 0.880 57.286 56.400 0.010 0.000 0.806 275 E CB -0.290 29.414 29.700 0.007 0.000 0.769 275 E HN 0.459 nan 8.360 nan 0.000 0.451 276 N N 0.425 119.095 118.700 -0.051 0.000 2.422 276 N HA 0.041 4.781 4.740 -0.001 0.000 0.181 276 N C 1.107 176.577 175.510 -0.067 0.000 1.080 276 N CA 0.859 53.881 53.050 -0.046 0.000 0.893 276 N CB 0.918 39.380 38.487 -0.042 0.000 0.973 276 N HN 0.169 nan 8.380 nan 0.000 0.456 277 G N 1.133 109.846 108.800 -0.144 0.000 2.645 277 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.246 277 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.246 277 G C -0.726 173.992 174.900 -0.303 0.000 1.322 277 G CA -0.525 44.417 45.100 -0.264 0.000 0.898 277 G HN 0.146 nan 8.290 nan 0.000 0.573 278 F N 1.325 121.312 119.950 0.062 0.000 2.396 278 F HA 0.489 5.016 4.527 -0.001 0.000 0.343 278 F C -0.497 175.343 175.800 0.066 0.000 1.104 278 F CA -1.455 56.578 58.000 0.055 0.000 1.161 278 F CB 1.166 40.202 39.000 0.059 0.000 1.146 278 F HN 0.164 nan 8.300 nan 0.000 0.522 279 P HA -0.206 nan 4.420 nan 0.000 0.217 279 P C 0.678 178.157 177.300 0.297 0.000 1.151 279 P CA 1.533 64.750 63.100 0.195 0.000 0.849 279 P CB 0.200 31.911 31.700 0.018 0.000 0.787 280 N N -1.181 117.677 118.700 0.264 0.000 2.268 280 N HA 0.182 4.921 4.740 -0.001 0.000 0.204 280 N C 0.871 176.495 175.510 0.191 0.000 1.124 280 N CA 0.867 54.060 53.050 0.238 0.000 0.838 280 N CB 0.416 39.014 38.487 0.184 0.000 0.994 280 N HN 0.117 nan 8.380 nan 0.000 0.489 281 G N -0.417 108.516 108.800 0.221 0.000 2.795 281 G HA2 0.222 4.182 3.960 -0.001 0.000 0.664 281 G HA3 0.222 4.182 3.960 -0.001 0.000 0.664 281 G C -0.044 175.012 174.900 0.260 0.000 1.381 281 G CA -0.432 44.792 45.100 0.205 0.000 0.853 281 G HN 0.653 nan 8.290 nan 0.000 0.545 282 G N -0.628 108.324 108.800 0.252 0.000 2.340 282 G HA2 0.634 4.593 3.960 -0.001 0.000 0.282 282 G HA3 0.634 4.593 3.960 -0.001 0.000 0.282 282 G C -2.815 172.262 174.900 0.295 0.000 1.312 282 G CA 0.437 45.700 45.100 0.271 0.000 0.942 282 G HN 1.478 nan 8.290 nan 0.000 0.495 283 P HA 0.422 nan 4.420 nan 0.000 0.272 283 P C -0.908 176.533 177.300 0.236 0.000 1.223 283 P CA 0.054 63.300 63.100 0.244 0.000 0.784 283 P CB 0.897 32.728 31.700 0.218 0.000 0.923 284 K N 1.156 121.637 120.400 0.134 0.000 2.318 284 K HA 0.263 4.583 4.320 -0.001 0.000 0.249 284 K C -0.916 175.747 176.600 0.104 0.000 0.942 284 K CA -0.804 55.526 56.287 0.071 0.000 0.808 284 K CB 1.930 34.449 32.500 0.032 0.000 1.189 284 K HN 0.450 nan 8.250 nan 0.000 0.428 285 Y N 1.648 121.940 120.300 -0.012 0.000 2.359 285 Y HA 0.044 4.594 4.550 -0.001 0.000 0.334 285 Y C 0.876 176.770 175.900 -0.011 0.000 1.058 285 Y CA 0.403 58.504 58.100 0.002 0.000 1.244 285 Y CB 0.756 39.210 38.460 -0.010 0.000 1.187 285 Y HN 0.667 nan 8.280 nan 0.000 0.510 286 T N 1.237 115.373 114.554 -0.697 0.000 3.040 286 T HA 0.367 4.717 4.350 -0.001 0.000 0.266 286 T C 0.906 175.169 174.700 -0.727 0.000 1.005 286 T CA 0.155 61.908 62.100 -0.578 0.000 0.906 286 T CB -0.109 68.604 68.868 -0.258 0.000 1.082 286 T HN 0.729 nan 8.240 nan 0.000 0.531 287 G N 2.801 110.870 108.800 -1.219 0.000 2.489 287 G HA2 0.543 4.503 3.960 -0.001 0.000 0.271 287 G HA3 0.543 4.503 3.960 -0.001 0.000 0.271 287 G C -2.506 172.198 174.900 -0.328 0.000 1.427 287 G CA -1.358 43.380 45.100 -0.603 0.000 1.057 287 G HN 0.228 nan 8.290 nan 0.000 0.532 288 P HA 0.296 nan 4.420 nan 0.000 0.275 288 P C -0.877 176.354 177.300 -0.115 0.000 1.228 288 P CA -0.350 62.684 63.100 -0.110 0.000 0.786 288 P CB 0.942 32.635 31.700 -0.012 0.000 0.927 289 R N 1.450 121.823 120.500 -0.210 0.000 2.287 289 R HA 0.260 4.600 4.340 -0.001 0.000 0.327 289 R C 0.439 176.372 176.300 -0.611 0.000 1.109 289 R CA -0.200 55.650 56.100 -0.418 0.000 1.013 289 R CB -0.399 29.589 30.300 -0.519 0.000 1.126 289 R HN 0.543 nan 8.270 nan 0.000 0.503 290 H N 3.231 121.874 119.070 -0.713 0.000 2.467 290 H HA 0.273 4.828 4.556 -0.001 0.000 0.331 290 H C -0.944 173.900 175.328 -0.807 0.000 1.120 290 H CA -0.647 55.032 56.048 -0.616 0.000 1.270 290 H CB 0.792 30.421 29.762 -0.222 0.000 1.466 290 H HN 0.310 nan 8.280 nan 0.000 0.504 291 F N 3.156 122.581 119.950 -0.875 0.000 2.347 291 F HA 0.115 4.642 4.527 -0.001 0.000 0.366 291 F C 0.154 175.619 175.800 -0.558 0.000 1.107 291 F CA -0.949 56.644 58.000 -0.678 0.000 1.058 291 F CB 1.129 39.641 39.000 -0.813 0.000 1.236 291 F HN 0.493 nan 8.300 nan 0.000 0.456 292 D N 4.367 124.673 120.400 -0.156 0.000 2.485 292 D HA 0.200 4.839 4.640 -0.001 0.000 0.256 292 D C -0.978 175.365 176.300 0.072 0.000 1.141 292 D CA -0.202 53.784 54.000 -0.023 0.000 0.942 292 D CB 0.010 40.897 40.800 0.144 0.000 1.003 292 D HN 0.360 nan 8.370 nan 0.000 0.507 293 Y N -0.308 119.941 120.300 -0.085 0.000 2.698 293 Y HA 0.728 5.278 4.550 -0.001 0.000 0.332 293 Y C -1.300 174.542 175.900 -0.097 0.000 1.119 293 Y CA -1.347 56.702 58.100 -0.085 0.000 1.109 293 Y CB 1.265 39.692 38.460 -0.055 0.000 1.308 293 Y HN -0.115 nan 8.280 nan 0.000 0.499 294 K N 1.732 121.761 120.400 -0.618 0.000 2.507 294 K HA 0.421 4.741 4.320 -0.001 0.000 0.251 294 K C -3.095 173.362 176.600 -0.239 0.000 0.943 294 K CA -2.039 53.895 56.287 -0.589 0.000 0.794 294 K CB 2.293 34.346 32.500 -0.746 0.000 1.188 294 K HN 0.391 nan 8.250 nan 0.000 0.428 295 P HA 0.042 nan 4.420 nan 0.000 0.271 295 P C -0.768 176.658 177.300 0.210 0.000 1.226 295 P CA -0.118 63.035 63.100 0.089 0.000 0.765 295 P CB 0.691 32.371 31.700 -0.032 0.000 0.835 296 S N 3.040 118.849 115.700 0.181 0.000 2.561 296 S HA -0.088 4.382 4.470 -0.001 0.000 0.294 296 S C 1.639 176.341 174.600 0.170 0.000 1.294 296 S CA -0.215 58.116 58.200 0.219 0.000 1.055 296 S CB 0.225 63.510 63.200 0.141 0.000 0.819 296 S HN 0.545 nan 8.310 nan 0.000 0.503 297 R N 1.311 121.929 120.500 0.198 0.000 2.285 297 R HA -0.102 4.238 4.340 -0.001 0.000 0.213 297 R C 1.654 177.928 176.300 -0.043 0.000 1.068 297 R CA 1.655 57.736 56.100 -0.031 0.000 1.004 297 R CB -1.067 29.177 30.300 -0.092 0.000 0.873 297 R HN 0.757 nan 8.270 nan 0.000 0.467 298 T N -2.152 112.405 114.554 0.005 0.000 2.951 298 T HA -0.050 4.299 4.350 -0.001 0.000 0.268 298 T C 0.084 174.769 174.700 -0.026 0.000 1.073 298 T CA 0.601 62.697 62.100 -0.006 0.000 1.134 298 T CB -0.173 68.706 68.868 0.019 0.000 0.884 298 T HN 0.170 nan 8.240 nan 0.000 0.479 299 D N 1.376 121.753 120.400 -0.038 0.000 2.210 299 D HA 0.591 5.230 4.640 -0.001 0.000 0.249 299 D C 0.750 176.976 176.300 -0.123 0.000 1.062 299 D CA -0.194 53.772 54.000 -0.057 0.000 0.891 299 D CB 1.236 42.011 40.800 -0.042 0.000 1.186 299 D HN 0.359 nan 8.370 nan 0.000 0.432 300 G N 0.016 108.757 108.800 -0.099 0.000 2.509 300 G HA2 0.042 4.001 3.960 -0.001 0.000 0.269 300 G HA3 0.042 4.001 3.960 -0.001 0.000 0.269 300 G C 0.232 175.032 174.900 -0.168 0.000 1.416 300 G CA -0.168 44.867 45.100 -0.107 0.000 1.052 300 G HN 0.481 nan 8.290 nan 0.000 0.542 301 Y N -0.095 120.183 120.300 -0.037 0.000 2.373 301 Y HA -0.065 4.485 4.550 -0.000 0.000 0.293 301 Y C 2.719 178.605 175.900 -0.024 0.000 1.129 301 Y CA 1.396 59.463 58.100 -0.055 0.000 1.226 301 Y CB 0.096 38.596 38.460 0.067 0.000 1.000 301 Y HN 0.369 nan 8.280 nan 0.000 0.549 302 D N -0.504 120.006 120.400 0.184 0.000 2.177 302 D HA -0.254 4.385 4.640 -0.001 0.000 0.189 302 D C 2.409 178.764 176.300 0.091 0.000 1.002 302 D CA 1.902 55.995 54.000 0.155 0.000 0.845 302 D CB -0.929 39.940 40.800 0.115 0.000 0.960 302 D HN 0.437 nan 8.370 nan 0.000 0.447 303 G N 0.584 109.384 108.800 -0.000 0.000 2.469 303 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 303 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 303 G C 1.925 176.757 174.900 -0.113 0.000 1.136 303 G CA 1.148 46.223 45.100 -0.041 0.000 0.759 303 G HN 0.270 nan 8.290 nan 0.000 0.562 304 V N -0.327 119.412 119.914 -0.292 0.000 2.295 304 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 304 V C 2.437 178.241 176.094 -0.483 0.000 1.049 304 V CA 1.973 63.961 62.300 -0.520 0.000 1.024 304 V CB -0.681 30.602 31.823 -0.901 0.000 0.648 304 V HN 0.672 nan 8.190 nan 0.000 0.447 305 W N -0.388 120.953 121.300 0.067 0.000 2.518 305 W HA -0.000 4.660 4.660 -0.000 0.000 0.273 305 W C 2.215 178.721 176.519 -0.021 0.000 1.247 305 W CA 0.335 57.687 57.345 0.012 0.000 1.288 305 W CB -0.433 29.045 29.460 0.030 0.000 1.107 305 W HN 0.195 nan 8.180 nan 0.000 0.586 306 D N 0.430 120.910 120.400 0.135 0.000 2.092 306 D HA -0.203 4.437 4.640 -0.001 0.000 0.193 306 D C 2.359 178.658 176.300 -0.000 0.000 0.994 306 D CA 2.361 56.399 54.000 0.065 0.000 0.828 306 D CB -0.753 40.079 40.800 0.054 0.000 0.963 306 D HN 0.106 nan 8.370 nan 0.000 0.450 307 S N 0.136 115.824 115.700 -0.020 0.000 2.423 307 S HA -0.020 4.450 4.470 -0.001 0.000 0.231 307 S C 2.099 176.574 174.600 -0.209 0.000 1.014 307 S CA 1.135 59.289 58.200 -0.078 0.000 0.965 307 S CB -0.179 63.064 63.200 0.071 0.000 0.785 307 S HN 0.230 nan 8.310 nan 0.000 0.495 308 A N 2.090 124.844 122.820 -0.109 0.000 1.898 308 A HA 0.026 4.345 4.320 -0.001 0.000 0.216 308 A C 2.236 179.715 177.584 -0.174 0.000 1.181 308 A CA 1.607 53.519 52.037 -0.208 0.000 0.620 308 A CB -0.688 18.148 19.000 -0.273 0.000 0.819 308 A HN 0.588 nan 8.150 nan 0.000 0.442 309 K N -0.267 120.079 120.400 -0.091 0.000 2.026 309 K HA -0.050 4.270 4.320 -0.001 0.000 0.208 309 K C 2.151 178.677 176.600 -0.124 0.000 1.048 309 K CA 1.235 57.487 56.287 -0.058 0.000 0.929 309 K CB -0.359 32.145 32.500 0.006 0.000 0.713 309 K HN 0.338 nan 8.250 nan 0.000 0.439 310 A N 1.638 124.367 122.820 -0.151 0.000 1.948 310 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 310 A C 1.829 179.222 177.584 -0.319 0.000 1.177 310 A CA 1.869 53.797 52.037 -0.180 0.000 0.636 310 A CB -0.743 18.160 19.000 -0.163 0.000 0.815 310 A HN 0.408 nan 8.150 nan 0.000 0.449 311 N N -0.292 118.081 118.700 -0.544 0.000 2.043 311 N HA -0.162 4.578 4.740 -0.001 0.000 0.193 311 N C 1.832 176.841 175.510 -0.835 0.000 1.037 311 N CA 1.983 54.487 53.050 -0.910 0.000 0.851 311 N CB -0.379 37.053 38.487 -1.758 0.000 1.027 311 N HN 0.582 nan 8.380 nan 0.000 0.422 312 M N 0.342 119.512 119.600 -0.717 0.000 2.200 312 M HA -0.042 4.437 4.480 -0.001 0.000 0.265 312 M C 2.240 178.419 176.300 -0.200 0.000 1.066 312 M CA 0.920 55.826 55.300 -0.657 0.000 1.127 312 M CB -0.147 32.187 32.600 -0.442 0.000 1.379 312 M HN 0.001 nan 8.290 nan 0.000 0.420 313 S N 0.465 116.098 115.700 -0.111 0.000 2.348 313 S HA -0.099 4.370 4.470 -0.001 0.000 0.221 313 S C 1.949 176.576 174.600 0.045 0.000 1.033 313 S CA 1.204 59.404 58.200 -0.000 0.000 1.010 313 S CB -0.176 63.020 63.200 -0.006 0.000 0.891 313 S HN 0.355 nan 8.310 nan 0.000 0.442 314 M N 0.197 119.808 119.600 0.018 0.000 2.065 314 M HA -0.121 4.359 4.480 -0.001 0.000 0.259 314 M C 2.037 178.448 176.300 0.185 0.000 1.069 314 M CA 1.635 56.976 55.300 0.067 0.000 1.110 314 M CB -1.416 31.206 32.600 0.036 0.000 1.328 314 M HN 0.372 nan 8.290 nan 0.000 0.405 315 Y N 1.146 121.558 120.300 0.185 0.000 2.081 315 Y HA -0.255 4.294 4.550 -0.001 0.000 0.280 315 Y C 2.289 178.349 175.900 0.266 0.000 1.163 315 Y CA 1.902 60.201 58.100 0.332 0.000 1.135 315 Y CB -0.494 38.167 38.460 0.334 0.000 0.970 315 Y HN 0.115 nan 8.280 nan 0.000 0.498 316 L N -0.772 120.707 121.223 0.427 0.000 2.017 316 L HA -0.278 4.062 4.340 -0.001 0.000 0.208 316 L C 2.487 179.459 176.870 0.170 0.000 1.073 316 L CA 1.392 56.427 54.840 0.324 0.000 0.745 316 L CB -0.723 41.521 42.059 0.308 0.000 0.894 316 L HN 0.302 nan 8.230 nan 0.000 0.432 317 L N -0.609 120.688 121.223 0.122 0.000 2.046 317 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 317 L C 2.521 179.430 176.870 0.064 0.000 1.077 317 L CA 1.252 56.136 54.840 0.074 0.000 0.747 317 L CB -0.377 41.711 42.059 0.048 0.000 0.896 317 L HN 0.261 nan 8.230 nan 0.000 0.432 318 L N -0.299 120.958 121.223 0.056 0.000 2.027 318 L HA -0.244 4.096 4.340 -0.001 0.000 0.206 318 L C 2.688 179.586 176.870 0.046 0.000 1.074 318 L CA 1.380 56.261 54.840 0.067 0.000 0.745 318 L CB -0.545 41.531 42.059 0.029 0.000 0.898 318 L HN 0.253 nan 8.230 nan 0.000 0.433 319 K N 0.648 121.029 120.400 -0.032 0.000 2.044 319 K HA -0.293 4.027 4.320 -0.001 0.000 0.210 319 K C 2.076 178.709 176.600 0.055 0.000 1.049 319 K CA 2.095 58.372 56.287 -0.016 0.000 0.927 319 K CB -0.150 32.379 32.500 0.047 0.000 0.713 319 K HN 0.323 nan 8.250 nan 0.000 0.443 320 E N 0.419 120.668 120.200 0.081 0.000 2.038 320 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 320 E C 2.125 178.788 176.600 0.105 0.000 1.000 320 E CA 1.426 57.877 56.400 0.085 0.000 0.803 320 E CB -0.004 29.744 29.700 0.081 0.000 0.750 320 E HN 0.300 nan 8.360 nan 0.000 0.448 321 R N 0.095 120.674 120.500 0.131 0.000 2.073 321 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 321 R C 2.483 178.973 176.300 0.316 0.000 1.134 321 R CA 1.440 57.652 56.100 0.185 0.000 0.952 321 R CB -0.418 29.950 30.300 0.113 0.000 0.850 321 R HN 0.264 nan 8.270 nan 0.000 0.433 322 A N 0.690 123.714 122.820 0.339 0.000 1.972 322 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 322 A C 2.088 179.746 177.584 0.123 0.000 1.169 322 A CA 1.203 53.333 52.037 0.155 0.000 0.635 322 A CB -0.434 18.448 19.000 -0.197 0.000 0.810 322 A HN 0.196 nan 8.150 nan 0.000 0.446 323 L N -1.213 120.057 121.223 0.079 0.000 2.095 323 L HA -0.074 4.266 4.340 -0.001 0.000 0.204 323 L C 3.077 179.964 176.870 0.028 0.000 1.080 323 L CA 0.869 55.732 54.840 0.039 0.000 0.759 323 L CB -0.522 41.559 42.059 0.036 0.000 0.914 323 L HN 0.397 nan 8.230 nan 0.000 0.439 324 A N 0.011 122.859 122.820 0.045 0.000 1.933 324 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 324 A C 2.166 179.614 177.584 -0.227 0.000 1.175 324 A CA 1.517 53.550 52.037 -0.006 0.000 0.628 324 A CB -0.785 18.269 19.000 0.091 0.000 0.814 324 A HN 0.412 nan 8.150 nan 0.000 0.444 325 F N 0.788 120.454 119.950 -0.473 0.000 2.102 325 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 325 F C 2.217 177.884 175.800 -0.221 0.000 1.105 325 F CA 1.807 59.467 58.000 -0.567 0.000 1.239 325 F CB -0.157 38.787 39.000 -0.094 0.000 0.991 325 F HN 0.068 nan 8.300 nan 0.000 0.474 326 R N 0.555 120.880 120.500 -0.293 0.000 2.153 326 R HA 0.158 4.498 4.340 -0.001 0.000 0.218 326 R C 2.313 178.517 176.300 -0.160 0.000 1.072 326 R CA 0.968 56.872 56.100 -0.326 0.000 0.990 326 R CB -1.563 28.611 30.300 -0.209 0.000 0.889 326 R HN 0.412 nan 8.270 nan 0.000 0.452 327 A N 1.294 124.055 122.820 -0.100 0.000 1.929 327 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 327 A C 0.803 178.374 177.584 -0.022 0.000 1.176 327 A CA 0.404 52.416 52.037 -0.042 0.000 0.628 327 A CB -0.374 18.617 19.000 -0.016 0.000 0.816 327 A HN 0.157 nan 8.150 nan 0.000 0.444 328 D N 0.307 120.689 120.400 -0.031 0.000 2.520 328 D HA 0.044 4.683 4.640 -0.001 0.000 0.243 328 D C -1.259 175.068 176.300 0.045 0.000 1.160 328 D CA -1.566 52.464 54.000 0.051 0.000 0.877 328 D CB 0.987 41.882 40.800 0.158 0.000 1.150 328 D HN 0.120 nan 8.370 nan 0.000 0.494 329 P HA -0.155 nan 4.420 nan 0.000 0.215 329 P C 1.082 178.424 177.300 0.070 0.000 1.153 329 P CA 1.103 64.235 63.100 0.053 0.000 0.853 329 P CB 0.365 32.093 31.700 0.046 0.000 0.788 330 E N -0.479 119.777 120.200 0.093 0.000 2.110 330 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 330 E C 2.062 178.734 176.600 0.121 0.000 0.988 330 E CA 0.976 57.439 56.400 0.104 0.000 0.804 330 E CB -0.492 29.278 29.700 0.115 0.000 0.745 330 E HN -0.024 nan 8.360 nan 0.000 0.458 331 V N 1.070 121.064 119.914 0.132 0.000 2.358 331 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 331 V C 2.268 178.400 176.094 0.063 0.000 1.047 331 V CA 1.471 63.834 62.300 0.104 0.000 1.035 331 V CB -0.401 31.435 31.823 0.022 0.000 0.658 331 V HN 0.279 nan 8.190 nan 0.000 0.452 332 Q N -0.199 119.641 119.800 0.067 0.000 2.124 332 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 332 Q C 2.235 178.344 176.000 0.182 0.000 0.977 332 Q CA 1.841 57.727 55.803 0.139 0.000 0.850 332 Q CB -0.214 28.587 28.738 0.105 0.000 0.901 332 Q HN 0.791 nan 8.270 nan 0.000 0.429 333 E N 0.353 120.626 120.200 0.122 0.000 2.028 333 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 333 E C 1.946 178.616 176.600 0.116 0.000 0.988 333 E CA 0.924 57.390 56.400 0.110 0.000 0.799 333 E CB -0.018 29.731 29.700 0.082 0.000 0.755 333 E HN 0.264 nan 8.360 nan 0.000 0.447 334 A N 1.084 123.970 122.820 0.111 0.000 1.917 334 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 334 A C 2.230 179.880 177.584 0.111 0.000 1.182 334 A CA 2.089 54.193 52.037 0.111 0.000 0.633 334 A CB -0.651 18.430 19.000 0.136 0.000 0.819 334 A HN 0.352 nan 8.150 nan 0.000 0.448 335 M N -1.124 118.538 119.600 0.104 0.000 2.108 335 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 335 M C 2.287 178.611 176.300 0.041 0.000 1.066 335 M CA 2.178 57.485 55.300 0.012 0.000 1.107 335 M CB -0.296 32.226 32.600 -0.130 0.000 1.356 335 M HN 0.524 nan 8.290 nan 0.000 0.406 336 K N -0.108 120.443 120.400 0.251 0.000 2.031 336 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 336 K C 1.790 178.483 176.600 0.155 0.000 1.049 336 K CA 1.768 58.252 56.287 0.328 0.000 0.939 336 K CB -0.078 32.589 32.500 0.277 0.000 0.717 336 K HN 0.173 nan 8.250 nan 0.000 0.438 337 T N 0.542 115.154 114.554 0.096 0.000 2.699 337 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 337 T C 1.805 176.503 174.700 -0.004 0.000 1.036 337 T CA 1.830 63.948 62.100 0.031 0.000 1.147 337 T CB -0.222 68.656 68.868 0.016 0.000 0.862 337 T HN 0.214 nan 8.240 nan 0.000 0.446 338 S N -0.111 115.604 115.700 0.025 0.000 2.561 338 S HA 0.309 4.779 4.470 -0.001 0.000 0.225 338 S C 1.719 176.398 174.600 0.132 0.000 0.977 338 S CA 0.554 58.757 58.200 0.004 0.000 0.926 338 S CB -0.132 63.116 63.200 0.080 0.000 0.769 338 S HN 0.797 nan 8.310 nan 0.000 0.533 339 G N 0.801 109.675 108.800 0.124 0.000 2.136 339 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.242 339 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.242 339 G C 0.738 175.711 174.900 0.122 0.000 0.989 339 G CA 0.286 45.482 45.100 0.160 0.000 0.682 339 G HN 0.382 nan 8.290 nan 0.000 0.522 340 V N -0.301 119.614 119.914 0.001 0.000 2.287 340 V HA -0.143 3.977 4.120 -0.001 0.000 0.248 340 V C 2.458 178.445 176.094 -0.178 0.000 1.053 340 V CA 2.650 64.849 62.300 -0.168 0.000 1.027 340 V CB -0.715 30.858 31.823 -0.417 0.000 0.646 340 V HN 0.386 nan 8.190 nan 0.000 0.447 341 F N 0.287 120.285 119.950 0.081 0.000 2.259 341 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 341 F C 2.422 178.256 175.800 0.056 0.000 1.088 341 F CA 1.257 59.293 58.000 0.060 0.000 1.358 341 F CB -0.629 38.400 39.000 0.048 0.000 1.040 341 F HN 0.168 nan 8.300 nan 0.000 0.505 342 E N 0.487 120.824 120.200 0.227 0.000 2.160 342 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 342 E C 2.146 178.815 176.600 0.116 0.000 0.991 342 E CA 0.687 57.179 56.400 0.154 0.000 0.810 342 E CB -0.209 29.575 29.700 0.139 0.000 0.742 342 E HN 0.325 nan 8.360 nan 0.000 0.466 343 L N -0.060 121.221 121.223 0.097 0.000 2.201 343 L HA -0.004 4.335 4.340 -0.001 0.000 0.212 343 L C 2.065 178.960 176.870 0.043 0.000 1.105 343 L CA 1.870 56.743 54.840 0.056 0.000 0.775 343 L CB -0.498 41.575 42.059 0.023 0.000 0.913 343 L HN 0.160 nan 8.230 nan 0.000 0.440 344 G N -1.169 107.673 108.800 0.070 0.000 2.509 344 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.218 344 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.218 344 G C 0.465 175.402 174.900 0.062 0.000 1.124 344 G CA -0.074 45.068 45.100 0.070 0.000 0.776 344 G HN 0.490 nan 8.290 nan 0.000 0.547 345 E N 1.748 121.987 120.200 0.064 0.000 2.290 345 E HA 0.292 4.642 4.350 -0.001 0.000 0.277 345 E C 0.472 177.094 176.600 0.037 0.000 1.035 345 E CA -0.277 56.153 56.400 0.051 0.000 0.873 345 E CB 0.671 30.405 29.700 0.056 0.000 1.029 345 E HN 0.230 nan 8.360 nan 0.000 0.419 346 T N 0.648 115.220 114.554 0.030 0.000 2.906 346 T HA -0.048 4.301 4.350 -0.001 0.000 0.320 346 T C 1.126 175.837 174.700 0.017 0.000 1.088 346 T CA -0.249 61.864 62.100 0.021 0.000 1.120 346 T CB 0.978 69.858 68.868 0.019 0.000 1.000 346 T HN 0.350 nan 8.240 nan 0.000 0.550 347 T N 1.873 116.432 114.554 0.008 0.000 2.770 347 T HA 0.105 4.455 4.350 -0.001 0.000 0.263 347 T C 0.963 175.663 174.700 0.000 0.000 1.039 347 T CA 0.622 62.723 62.100 0.002 0.000 1.142 347 T CB -0.261 68.600 68.868 -0.011 0.000 0.868 347 T HN 0.439 nan 8.240 nan 0.000 0.435 348 L N 2.211 123.433 121.223 -0.002 0.000 2.418 348 L HA 0.260 4.600 4.340 -0.001 0.000 0.265 348 L C 0.278 177.151 176.870 0.005 0.000 1.143 348 L CA -0.778 54.061 54.840 -0.002 0.000 0.809 348 L CB 0.397 42.453 42.059 -0.006 0.000 1.124 348 L HN 0.203 nan 8.230 nan 0.000 0.456 349 N N 1.119 119.822 118.700 0.006 0.000 2.513 349 N HA 0.251 4.990 4.740 -0.001 0.000 0.274 349 N C -0.130 175.384 175.510 0.007 0.000 1.189 349 N CA -0.378 52.678 53.050 0.009 0.000 0.975 349 N CB 1.154 39.648 38.487 0.011 0.000 1.157 349 N HN 0.651 nan 8.380 nan 0.000 0.465 350 A N 0.385 123.209 122.820 0.008 0.000 2.567 350 A HA 0.388 4.708 4.320 -0.001 0.000 0.240 350 A C 1.283 178.869 177.584 0.004 0.000 1.053 350 A CA 0.512 52.553 52.037 0.006 0.000 0.755 350 A CB -0.884 18.120 19.000 0.007 0.000 0.978 350 A HN 0.955 nan 8.150 nan 0.000 0.507 351 G N 1.509 110.311 108.800 0.002 0.000 2.323 351 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.292 351 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.292 351 G C -0.003 174.897 174.900 0.000 0.000 1.040 351 G CA 0.731 45.831 45.100 0.001 0.000 0.942 351 G HN 1.227 nan 8.290 nan 0.000 0.506 352 E N 0.232 120.432 120.200 -0.001 0.000 2.158 352 E HA 0.637 4.986 4.350 -0.001 0.000 0.271 352 E C 0.729 177.325 176.600 -0.007 0.000 0.911 352 E CA -0.174 56.225 56.400 -0.002 0.000 0.767 352 E CB 1.062 30.762 29.700 -0.001 0.000 1.120 352 E HN 0.422 nan 8.360 nan 0.000 0.405 353 S N 2.976 118.671 115.700 -0.009 0.000 2.745 353 S HA 0.589 5.058 4.470 -0.001 0.000 0.292 353 S C 1.235 175.823 174.600 -0.021 0.000 1.127 353 S CA -0.144 58.048 58.200 -0.014 0.000 1.007 353 S CB 1.243 64.435 63.200 -0.013 0.000 1.165 353 S HN 0.637 nan 8.310 nan 0.000 0.544 354 A N 0.965 123.769 122.820 -0.027 0.000 1.851 354 A HA 0.100 4.419 4.320 -0.001 0.000 0.216 354 A C 2.440 179.999 177.584 -0.043 0.000 1.195 354 A CA 2.254 54.267 52.037 -0.039 0.000 0.622 354 A CB -1.886 17.091 19.000 -0.039 0.000 0.831 354 A HN 1.389 nan 8.150 nan 0.000 0.444 355 A N -0.094 122.707 122.820 -0.032 0.000 1.917 355 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 355 A C 1.774 179.345 177.584 -0.021 0.000 1.182 355 A CA 2.129 54.149 52.037 -0.028 0.000 0.633 355 A CB -0.801 18.188 19.000 -0.019 0.000 0.819 355 A HN 0.511 nan 8.150 nan 0.000 0.448 356 D N -0.512 119.879 120.400 -0.016 0.000 2.116 356 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 356 D C 1.829 178.123 176.300 -0.010 0.000 0.998 356 D CA 1.522 55.517 54.000 -0.008 0.000 0.836 356 D CB -0.487 40.310 40.800 -0.005 0.000 0.951 356 D HN 0.365 nan 8.370 nan 0.000 0.449 357 L N 0.302 121.512 121.223 -0.022 0.000 2.056 357 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 357 L C 2.264 179.110 176.870 -0.041 0.000 1.078 357 L CA 1.387 56.209 54.840 -0.029 0.000 0.749 357 L CB -0.455 41.576 42.059 -0.046 0.000 0.901 357 L HN -0.022 nan 8.230 nan 0.000 0.433 358 M N -0.844 118.716 119.600 -0.066 0.000 2.108 358 M HA -0.266 4.213 4.480 -0.001 0.000 0.261 358 M C 2.133 178.425 176.300 -0.014 0.000 1.066 358 M CA 2.163 57.405 55.300 -0.097 0.000 1.107 358 M CB -0.810 31.722 32.600 -0.113 0.000 1.356 358 M HN 0.407 nan 8.290 nan 0.000 0.406 359 N N 0.122 118.827 118.700 0.008 0.000 2.166 359 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 359 N C 0.340 175.878 175.510 0.047 0.000 1.019 359 N CA 0.344 53.411 53.050 0.028 0.000 0.856 359 N CB 0.099 38.594 38.487 0.013 0.000 0.993 359 N HN 0.179 nan 8.380 nan 0.000 0.426 360 D N 0.026 120.453 120.400 0.045 0.000 2.371 360 D HA 0.017 4.657 4.640 -0.001 0.000 0.256 360 D C 0.691 177.049 176.300 0.096 0.000 1.193 360 D CA 0.305 54.340 54.000 0.059 0.000 0.881 360 D CB 1.363 42.190 40.800 0.046 0.000 1.143 360 D HN -0.075 nan 8.370 nan 0.000 0.473 361 S N 2.897 118.652 115.700 0.092 0.000 2.382 361 S HA -0.153 4.317 4.470 -0.001 0.000 0.228 361 S C 1.843 176.519 174.600 0.127 0.000 1.027 361 S CA 1.290 59.552 58.200 0.105 0.000 0.991 361 S CB -0.078 63.165 63.200 0.071 0.000 0.823 361 S HN 0.649 nan 8.310 nan 0.000 0.469 362 A N -0.038 122.855 122.820 0.122 0.000 2.066 362 A HA 0.061 4.381 4.320 -0.001 0.000 0.218 362 A C 2.269 180.000 177.584 0.246 0.000 1.157 362 A CA 1.591 53.723 52.037 0.158 0.000 0.670 362 A CB -0.534 18.539 19.000 0.121 0.000 0.804 362 A HN 0.487 nan 8.150 nan 0.000 0.453 363 S N -2.521 113.282 115.700 0.172 0.000 2.446 363 S HA 0.211 4.681 4.470 -0.001 0.000 0.225 363 S C 1.064 175.746 174.600 0.137 0.000 1.016 363 S CA 1.082 59.334 58.200 0.088 0.000 0.943 363 S CB -0.121 63.105 63.200 0.044 0.000 0.786 363 S HN 0.655 nan 8.310 nan 0.000 0.508 364 F N 0.198 120.173 119.950 0.042 0.000 1.855 364 F HA 0.469 4.996 4.527 -0.001 0.000 0.228 364 F C 1.915 177.782 175.800 0.112 0.000 1.236 364 F CA 0.372 58.401 58.000 0.048 0.000 1.308 364 F CB -0.724 38.277 39.000 0.001 0.000 1.877 364 F HN -0.025 nan 8.300 nan 0.000 0.272 365 A N 0.238 123.097 122.820 0.066 0.000 1.917 365 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 365 A C 1.971 179.531 177.584 -0.039 0.000 1.182 365 A CA 2.050 54.048 52.037 -0.064 0.000 0.633 365 A CB -1.640 17.395 19.000 0.058 0.000 0.819 365 A HN 0.645 nan 8.150 nan 0.000 0.448 366 G N -2.346 106.480 108.800 0.042 0.000 3.690 366 G HA2 0.385 4.345 3.960 -0.001 0.000 0.283 366 G HA3 0.385 4.345 3.960 -0.001 0.000 0.283 366 G C -0.028 174.907 174.900 0.059 0.000 1.057 366 G CA -0.399 44.717 45.100 0.027 0.000 0.821 366 G HN 0.300 nan 8.290 nan 0.000 0.526 367 F N 1.744 121.663 119.950 -0.053 0.000 2.504 367 F HA 0.322 4.849 4.527 -0.001 0.000 0.369 367 F C 0.015 175.789 175.800 -0.043 0.000 1.082 367 F CA -1.293 56.691 58.000 -0.027 0.000 1.216 367 F CB 1.140 40.141 39.000 0.003 0.000 1.108 367 F HN -0.029 nan 8.300 nan 0.000 0.554 368 D N 5.773 125.746 120.400 -0.712 0.000 2.517 368 D HA 0.244 4.884 4.640 -0.001 0.000 0.220 368 D C 0.957 176.839 176.300 -0.696 0.000 1.158 368 D CA 0.412 54.090 54.000 -0.537 0.000 0.992 368 D CB 0.769 41.357 40.800 -0.354 0.000 1.058 368 D HN 0.699 nan 8.370 nan 0.000 0.516 369 A N 4.220 126.816 122.820 -0.372 0.000 1.892 369 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 369 A C 1.922 179.467 177.584 -0.064 0.000 1.188 369 A CA 1.219 53.219 52.037 -0.062 0.000 0.631 369 A CB -0.230 18.849 19.000 0.131 0.000 0.822 369 A HN 0.549 nan 8.150 nan 0.000 0.447 370 E N 0.117 120.270 120.200 -0.078 0.000 2.110 370 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 370 E C 2.221 178.776 176.600 -0.075 0.000 0.988 370 E CA 1.254 57.623 56.400 -0.053 0.000 0.804 370 E CB -0.659 29.012 29.700 -0.048 0.000 0.745 370 E HN 0.618 nan 8.360 nan 0.000 0.458 371 A N 1.650 124.391 122.820 -0.133 0.000 1.929 371 A HA 0.104 4.424 4.320 -0.001 0.000 0.216 371 A C 2.427 179.937 177.584 -0.125 0.000 1.176 371 A CA 1.499 53.457 52.037 -0.131 0.000 0.628 371 A CB -0.402 18.502 19.000 -0.160 0.000 0.816 371 A HN 0.263 nan 8.150 nan 0.000 0.444 372 A N -0.248 122.481 122.820 -0.151 0.000 2.015 372 A HA 0.274 4.594 4.320 -0.001 0.000 0.219 372 A C 2.259 179.855 177.584 0.020 0.000 1.163 372 A CA 1.562 53.573 52.037 -0.044 0.000 0.646 372 A CB -0.660 18.381 19.000 0.069 0.000 0.806 372 A HN 0.982 nan 8.150 nan 0.000 0.448 373 A N 0.002 122.841 122.820 0.032 0.000 2.206 373 A HA 0.019 4.339 4.320 -0.001 0.000 0.211 373 A C 1.636 179.234 177.584 0.023 0.000 1.158 373 A CA 1.091 53.166 52.037 0.063 0.000 0.761 373 A CB -0.348 18.691 19.000 0.065 0.000 0.801 373 A HN 0.663 nan 8.150 nan 0.000 0.473 374 E N -0.227 119.958 120.200 -0.025 0.000 2.299 374 E HA -0.017 4.332 4.350 -0.001 0.000 0.193 374 E C 1.018 177.567 176.600 -0.086 0.000 0.998 374 E CA -0.303 56.071 56.400 -0.042 0.000 0.851 374 E CB -0.128 29.542 29.700 -0.050 0.000 0.795 374 E HN 0.517 nan 8.360 nan 0.000 0.492 375 R N 2.558 122.965 120.500 -0.156 0.000 2.481 375 R HA -0.078 4.262 4.340 -0.001 0.000 0.291 375 R C -0.271 175.847 176.300 -0.303 0.000 0.934 375 R CA 0.136 56.050 56.100 -0.310 0.000 1.116 375 R CB 0.142 30.088 30.300 -0.588 0.000 0.895 375 R HN -0.061 nan 8.270 nan 0.000 0.410 376 N N 4.801 123.348 118.700 -0.254 0.000 2.437 376 N HA 0.027 4.767 4.740 -0.001 0.000 0.243 376 N C -0.126 175.219 175.510 -0.276 0.000 1.041 376 N CA -0.142 52.813 53.050 -0.157 0.000 0.940 376 N CB 0.301 38.733 38.487 -0.092 0.000 1.133 376 N HN 0.511 nan 8.380 nan 0.000 0.506 377 F N 3.150 122.948 119.950 -0.253 0.000 2.325 377 F HA 0.147 4.674 4.527 -0.001 0.000 0.299 377 F C 1.816 177.300 175.800 -0.525 0.000 1.090 377 F CA 0.911 58.579 58.000 -0.554 0.000 1.392 377 F CB -0.274 38.153 39.000 -0.955 0.000 1.053 377 F HN 0.665 nan 8.300 nan 0.000 0.521 378 A N -0.402 122.346 122.820 -0.121 0.000 2.739 378 A HA -0.264 4.056 4.320 -0.001 0.000 0.296 378 A C 0.948 178.566 177.584 0.057 0.000 1.488 378 A CA 0.675 52.700 52.037 -0.020 0.000 0.746 378 A CB -2.508 16.480 19.000 -0.020 0.000 1.047 378 A HN 0.345 nan 8.150 nan 0.000 0.477 379 F N -0.902 119.123 119.950 0.124 0.000 2.293 379 F HA 0.069 4.596 4.527 -0.001 0.000 0.297 379 F C 2.135 177.982 175.800 0.079 0.000 1.089 379 F CA 1.130 59.185 58.000 0.092 0.000 1.377 379 F CB -0.470 38.563 39.000 0.056 0.000 1.051 379 F HN 0.463 nan 8.300 nan 0.000 0.511 380 I N -0.142 120.569 120.570 0.235 0.000 2.127 380 I HA -0.306 3.864 4.170 -0.001 0.000 0.241 380 I C 2.680 178.881 176.117 0.141 0.000 1.075 380 I CA 1.482 62.874 61.300 0.154 0.000 1.334 380 I CB -0.512 37.553 38.000 0.108 0.000 1.040 380 I HN -0.019 nan 8.210 nan 0.000 0.405 381 R N 0.746 121.323 120.500 0.129 0.000 2.091 381 R HA -0.216 4.124 4.340 -0.001 0.000 0.238 381 R C 2.365 178.762 176.300 0.162 0.000 1.136 381 R CA 1.614 57.785 56.100 0.119 0.000 0.959 381 R CB -0.356 30.000 30.300 0.093 0.000 0.856 381 R HN 0.252 nan 8.270 nan 0.000 0.437 382 L N 1.273 122.617 121.223 0.202 0.000 2.131 382 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 382 L C 1.687 178.737 176.870 0.299 0.000 1.092 382 L CA 1.985 56.983 54.840 0.263 0.000 0.759 382 L CB -0.665 41.565 42.059 0.284 0.000 0.903 382 L HN 0.197 nan 8.230 nan 0.000 0.435 383 N N -1.153 117.692 118.700 0.241 0.000 2.216 383 N HA -0.228 4.512 4.740 -0.001 0.000 0.183 383 N C 1.903 177.510 175.510 0.161 0.000 1.017 383 N CA 1.194 54.370 53.050 0.210 0.000 0.861 383 N CB -0.107 38.463 38.487 0.140 0.000 0.986 383 N HN 0.456 nan 8.380 nan 0.000 0.428 384 Q N 0.422 120.299 119.800 0.129 0.000 2.050 384 Q HA -0.006 4.334 4.340 -0.001 0.000 0.202 384 Q C 1.921 177.971 176.000 0.083 0.000 0.980 384 Q CA 1.422 57.273 55.803 0.080 0.000 0.840 384 Q CB -0.402 28.375 28.738 0.064 0.000 0.898 384 Q HN 0.459 nan 8.270 nan 0.000 0.424 385 L N -0.176 121.138 121.223 0.152 0.000 2.012 385 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 385 L C 2.445 179.455 176.870 0.234 0.000 1.073 385 L CA 1.247 56.214 54.840 0.212 0.000 0.748 385 L CB -0.971 41.269 42.059 0.303 0.000 0.891 385 L HN 0.353 nan 8.230 nan 0.000 0.431 386 A N 0.540 123.494 122.820 0.223 0.000 1.859 386 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 386 A C 2.142 179.545 177.584 -0.302 0.000 1.198 386 A CA 1.856 53.786 52.037 -0.179 0.000 0.629 386 A CB -0.645 18.399 19.000 0.074 0.000 0.830 386 A HN 0.305 nan 8.150 nan 0.000 0.446 387 I N 0.016 120.499 120.570 -0.145 0.000 2.226 387 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 387 I C 2.305 178.286 176.117 -0.227 0.000 1.100 387 I CA 1.718 62.894 61.300 -0.207 0.000 1.374 387 I CB -1.842 36.103 38.000 -0.091 0.000 1.057 387 I HN 0.468 nan 8.210 nan 0.000 0.413 388 E N -0.368 119.739 120.200 -0.154 0.000 2.153 388 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 388 E C 2.194 178.638 176.600 -0.260 0.000 0.988 388 E CA 0.819 57.112 56.400 -0.178 0.000 0.811 388 E CB -0.098 29.515 29.700 -0.144 0.000 0.746 388 E HN 0.547 nan 8.360 nan 0.000 0.466 389 H N -0.044 118.919 119.070 -0.179 0.000 2.395 389 H HA -0.076 4.479 4.556 -0.001 0.000 0.299 389 H C 2.251 177.366 175.328 -0.354 0.000 1.070 389 H CA 0.962 56.905 56.048 -0.176 0.000 1.356 389 H CB -0.034 29.689 29.762 -0.065 0.000 1.401 389 H HN 0.137 nan 8.280 nan 0.000 0.524 390 L N 1.084 121.977 121.223 -0.551 0.000 2.079 390 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 390 L C 1.971 178.633 176.870 -0.347 0.000 1.081 390 L CA 1.426 55.849 54.840 -0.695 0.000 0.752 390 L CB -0.664 40.812 42.059 -0.972 0.000 0.896 390 L HN 0.137 nan 8.230 nan 0.000 0.433 391 L N -0.398 120.671 121.223 -0.256 0.000 2.554 391 L HA 0.229 4.569 4.340 -0.001 0.000 0.226 391 L C 1.382 178.177 176.870 -0.125 0.000 1.137 391 L CA 0.451 55.189 54.840 -0.169 0.000 0.863 391 L CB -0.881 41.091 42.059 -0.144 0.000 0.985 391 L HN 0.527 nan 8.230 nan 0.000 0.451 392 G N 0.199 108.928 108.800 -0.119 0.000 2.272 392 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.280 392 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.280 392 G C 0.860 175.713 174.900 -0.078 0.000 1.067 392 G CA 0.593 45.649 45.100 -0.072 0.000 0.902 392 G HN 0.321 nan 8.290 nan 0.000 0.500 393 S N -0.776 114.854 115.700 -0.116 0.000 2.439 393 S HA 0.229 4.698 4.470 -0.001 0.000 0.224 393 S C 1.586 176.113 174.600 -0.121 0.000 1.029 393 S CA 1.370 59.504 58.200 -0.110 0.000 0.946 393 S CB 0.056 63.180 63.200 -0.127 0.000 0.797 393 S HN 1.062 nan 8.310 nan 0.000 0.504 394 R N 0.000 120.380 120.500 -0.201 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 394 R CA 0.000 55.976 56.100 -0.207 0.000 0.921 394 R CB 0.000 30.116 30.300 -0.307 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535