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 3pyv_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 V N 0.732 120.616 119.914 -0.051 0.000 3.012 3 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 3 V C -0.548 175.501 176.094 -0.075 0.000 1.166 3 V CA -0.738 61.524 62.300 -0.063 0.000 0.974 3 V CB 1.901 33.708 31.823 -0.027 0.000 1.040 3 V HN 0.544 nan 8.190 nan 0.000 0.428 4 K N 2.385 122.723 120.400 -0.103 0.000 2.312 4 K HA 0.460 4.780 4.320 -0.000 0.000 0.287 4 K C -0.295 176.212 176.600 -0.154 0.000 1.062 4 K CA -0.350 55.840 56.287 -0.162 0.000 0.934 4 K CB 0.661 33.028 32.500 -0.220 0.000 1.027 4 K HN 0.581 nan 8.250 nan 0.000 0.478 5 K N 2.658 122.957 120.400 -0.168 0.000 2.209 5 K HA 0.443 4.763 4.320 -0.000 0.000 0.238 5 K C -0.939 175.512 176.600 -0.248 0.000 1.028 5 K CA -0.196 56.047 56.287 -0.073 0.000 0.935 5 K CB 0.556 33.046 32.500 -0.016 0.000 1.162 5 K HN 0.386 nan 8.250 nan 0.000 0.485 6 F N 0.205 120.174 119.950 0.033 0.000 2.561 6 F HA 0.327 4.853 4.527 -0.000 0.000 0.313 6 F C 0.018 175.845 175.800 0.045 0.000 1.126 6 F CA -0.934 57.105 58.000 0.065 0.000 0.918 6 F CB 1.935 40.955 39.000 0.034 0.000 1.199 6 F HN 0.187 nan 8.300 nan 0.000 0.444 7 K N 4.930 125.507 120.400 0.295 0.000 2.448 7 K HA 0.151 4.471 4.320 -0.000 0.000 0.278 7 K C -2.097 174.631 176.600 0.213 0.000 1.009 7 K CA -1.324 55.098 56.287 0.225 0.000 0.995 7 K CB 0.633 33.273 32.500 0.232 0.000 0.917 7 K HN 0.188 nan 8.250 nan 0.000 0.481 8 P HA -0.037 nan 4.420 nan 0.000 0.235 8 P C -0.893 176.388 177.300 -0.032 0.000 1.720 8 P CA 0.081 63.124 63.100 -0.094 0.000 1.003 8 P CB -0.666 30.955 31.700 -0.131 0.000 1.968 9 Y N -0.605 119.693 120.300 -0.003 0.000 2.471 9 Y HA 0.471 5.021 4.550 0.000 0.000 0.321 9 Y C 0.432 176.325 175.900 -0.012 0.000 1.195 9 Y CA -0.920 57.180 58.100 -0.000 0.000 1.272 9 Y CB -0.605 37.868 38.460 0.022 0.000 1.097 9 Y HN 0.137 nan 8.280 nan 0.000 0.507 10 T N 0.019 114.457 114.554 -0.193 0.000 3.402 10 T HA 0.201 4.551 4.350 -0.000 0.000 0.413 10 T C -3.358 171.216 174.700 -0.211 0.000 1.695 10 T CA -1.216 60.772 62.100 -0.187 0.000 1.127 10 T CB 1.127 69.832 68.868 -0.271 0.000 1.562 10 T HN -0.050 nan 8.240 nan 0.000 0.470 11 P HA 0.177 nan 4.420 nan 0.000 0.272 11 P C 0.988 178.212 177.300 -0.127 0.000 1.248 11 P CA 1.456 64.486 63.100 -0.117 0.000 0.799 11 P CB 0.405 32.074 31.700 -0.053 0.000 0.997 12 S N -0.221 115.448 115.700 -0.051 0.000 2.859 12 S HA -0.385 4.085 4.470 -0.000 0.000 0.245 12 S C 1.757 176.290 174.600 -0.113 0.000 1.352 12 S CA 1.678 59.863 58.200 -0.024 0.000 2.857 12 S CB -2.336 60.824 63.200 -0.067 0.000 1.421 12 S HN 0.585 nan 8.310 nan 0.000 0.495 13 R N 2.615 122.971 120.500 -0.239 0.000 2.226 13 R HA -0.091 4.249 4.340 -0.000 0.000 0.246 13 R C 2.548 178.679 176.300 -0.281 0.000 1.161 13 R CA 1.929 57.805 56.100 -0.373 0.000 0.997 13 R CB -0.438 29.501 30.300 -0.602 0.000 0.870 13 R HN 0.832 nan 8.270 nan 0.000 0.465 14 R N -1.120 119.193 120.500 -0.310 0.000 2.235 14 R HA -0.100 4.239 4.340 -0.000 0.000 0.213 14 R C 0.730 176.740 176.300 -0.483 0.000 1.059 14 R CA 1.479 57.320 56.100 -0.431 0.000 0.997 14 R CB -0.027 29.890 30.300 -0.638 0.000 0.884 14 R HN 0.334 nan 8.270 nan 0.000 0.462 15 F N 0.208 120.140 119.950 -0.030 0.000 2.746 15 F HA 0.287 4.814 4.527 -0.000 0.000 0.313 15 F C 0.864 176.669 175.800 0.008 0.000 1.095 15 F CA -0.918 57.076 58.000 -0.009 0.000 1.224 15 F CB 0.593 39.573 39.000 -0.033 0.000 1.060 15 F HN -0.051 nan 8.300 nan 0.000 0.584 16 M N 2.729 122.412 119.600 0.139 0.000 2.146 16 M HA 0.288 4.767 4.480 -0.000 0.000 0.352 16 M C -0.204 176.245 176.300 0.249 0.000 1.343 16 M CA 0.108 55.468 55.300 0.099 0.000 1.115 16 M CB 0.597 33.155 32.600 -0.071 0.000 1.657 16 M HN 0.104 nan 8.290 nan 0.000 0.471 17 T N 2.355 117.038 114.554 0.214 0.000 2.944 17 T HA 0.752 5.102 4.350 -0.000 0.000 0.284 17 T C -0.453 174.382 174.700 0.225 0.000 1.010 17 T CA -0.864 61.381 62.100 0.241 0.000 1.025 17 T CB 2.129 71.072 68.868 0.125 0.000 1.079 17 T HN 0.737 nan 8.240 nan 0.000 0.516 18 V N 0.061 120.098 119.914 0.206 0.000 3.087 18 V HA 0.756 4.875 4.120 -0.000 0.000 0.306 18 V C -0.061 176.008 176.094 -0.040 0.000 1.187 18 V CA -0.761 61.630 62.300 0.153 0.000 0.999 18 V CB 1.622 33.623 31.823 0.296 0.000 1.049 18 V HN 1.503 nan 8.190 nan 0.000 0.431 19 A N 3.399 126.118 122.820 -0.167 0.000 2.475 19 A HA 0.466 4.786 4.320 -0.000 0.000 0.239 19 A C -0.242 176.913 177.584 -0.716 0.000 1.087 19 A CA 0.515 52.318 52.037 -0.389 0.000 0.779 19 A CB -0.043 18.718 19.000 -0.399 0.000 1.036 19 A HN 1.082 nan 8.150 nan 0.000 0.506 20 D N -0.093 119.996 120.400 -0.519 0.000 2.349 20 D HA 0.373 5.013 4.640 -0.000 0.000 0.232 20 D C -0.931 175.139 176.300 -0.384 0.000 1.071 20 D CA -0.474 53.264 54.000 -0.437 0.000 0.832 20 D CB 0.367 41.059 40.800 -0.179 0.000 1.086 20 D HN 0.252 nan 8.370 nan 0.000 0.504 21 F N 1.410 121.372 119.950 0.021 0.000 2.913 21 F HA 0.102 4.628 4.527 -0.001 0.000 0.306 21 F C 2.136 177.945 175.800 0.015 0.000 1.205 21 F CA -0.603 57.412 58.000 0.025 0.000 1.359 21 F CB -0.276 38.725 39.000 0.002 0.000 1.260 21 F HN 0.326 nan 8.300 nan 0.000 0.545 22 S N -0.867 114.891 115.700 0.097 0.000 2.355 22 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 22 S C 1.801 176.446 174.600 0.074 0.000 1.031 22 S CA 1.002 59.243 58.200 0.069 0.000 0.993 22 S CB -0.198 63.017 63.200 0.026 0.000 0.859 22 S HN 0.353 nan 8.310 nan 0.000 0.453 23 E N 1.066 121.309 120.200 0.072 0.000 2.463 23 E HA 0.147 4.497 4.350 -0.000 0.000 0.201 23 E C 0.240 176.888 176.600 0.079 0.000 1.045 23 E CA 0.157 56.595 56.400 0.063 0.000 0.872 23 E CB -0.335 29.397 29.700 0.053 0.000 0.797 23 E HN 0.641 nan 8.360 nan 0.000 0.538 24 I N 1.573 122.214 120.570 0.117 0.000 2.363 24 I HA -0.043 4.126 4.170 -0.000 0.000 0.292 24 I C 0.683 176.840 176.117 0.067 0.000 1.075 24 I CA 0.016 61.381 61.300 0.108 0.000 1.333 24 I CB 0.893 38.983 38.000 0.150 0.000 1.415 24 I HN -0.243 nan 8.210 nan 0.000 0.502 25 T N 7.502 122.084 114.554 0.047 0.000 2.961 25 T HA 0.043 4.393 4.350 -0.000 0.000 0.270 25 T C 0.630 175.345 174.700 0.025 0.000 0.926 25 T CA -0.389 61.730 62.100 0.031 0.000 1.112 25 T CB -0.576 68.305 68.868 0.021 0.000 0.926 25 T HN 0.481 nan 8.240 nan 0.000 0.612 26 K N 3.505 123.919 120.400 0.023 0.000 4.732 26 K HA -0.148 4.171 4.320 -0.000 0.000 0.258 26 K C 0.170 176.775 176.600 0.009 0.000 0.680 26 K CA 0.491 56.786 56.287 0.013 0.000 0.619 26 K CB -0.800 31.706 32.500 0.011 0.000 2.239 26 K HN 0.516 nan 8.250 nan 0.000 0.372 27 T N 0.124 114.682 114.554 0.007 0.000 3.233 27 T HA 0.045 4.395 4.350 -0.000 0.000 0.324 27 T C 0.592 175.294 174.700 0.003 0.000 0.992 27 T CA -0.701 61.407 62.100 0.013 0.000 1.414 27 T CB 0.510 69.395 68.868 0.029 0.000 0.935 27 T HN 0.517 nan 8.240 nan 0.000 0.544 28 E N 3.141 123.331 120.200 -0.017 0.000 2.005 28 E HA -0.016 4.333 4.350 -0.000 0.000 0.198 28 E C -1.535 175.066 176.600 0.002 0.000 1.010 28 E CA 0.766 57.145 56.400 -0.034 0.000 0.825 28 E CB -0.755 28.917 29.700 -0.046 0.000 0.769 28 E HN 0.432 nan 8.360 nan 0.000 0.456 29 P HA -0.024 nan 4.420 nan 0.000 0.264 29 P C -0.783 176.552 177.300 0.059 0.000 1.183 29 P CA 0.530 63.649 63.100 0.030 0.000 0.763 29 P CB 0.398 32.114 31.700 0.027 0.000 0.807 30 E N 1.963 122.206 120.200 0.072 0.000 2.374 30 E HA 0.105 4.455 4.350 -0.000 0.000 0.260 30 E C -0.008 176.668 176.600 0.127 0.000 1.101 30 E CA -0.603 55.873 56.400 0.127 0.000 0.907 30 E CB 0.442 30.203 29.700 0.101 0.000 1.014 30 E HN 0.182 nan 8.360 nan 0.000 0.427 31 K N 1.230 121.735 120.400 0.175 0.000 2.245 31 K HA -0.030 4.290 4.320 -0.000 0.000 0.281 31 K C 1.117 177.735 176.600 0.031 0.000 1.079 31 K CA 0.190 56.503 56.287 0.043 0.000 1.000 31 K CB -0.237 32.197 32.500 -0.110 0.000 1.038 31 K HN 0.429 nan 8.250 nan 0.000 0.430 32 S N 4.507 120.225 115.700 0.031 0.000 2.423 32 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 32 S C 0.893 175.500 174.600 0.011 0.000 1.028 32 S CA 0.697 58.913 58.200 0.027 0.000 1.000 32 S CB -0.404 62.808 63.200 0.021 0.000 0.797 32 S HN 0.528 nan 8.310 nan 0.000 0.487 33 L N 0.729 121.947 121.223 -0.008 0.000 2.309 33 L HA 0.069 4.408 4.340 -0.000 0.000 0.225 33 L C 1.433 178.290 176.870 -0.022 0.000 1.209 33 L CA -0.198 54.628 54.840 -0.023 0.000 0.822 33 L CB -0.598 41.435 42.059 -0.043 0.000 1.148 33 L HN 0.025 nan 8.230 nan 0.000 0.591 34 V N 1.341 121.237 119.914 -0.030 0.000 2.188 34 V HA -0.129 3.990 4.120 -0.000 0.000 0.222 34 V C 0.873 176.948 176.094 -0.032 0.000 1.613 34 V CA 1.337 63.623 62.300 -0.023 0.000 1.588 34 V CB -1.197 30.608 31.823 -0.031 0.000 1.521 34 V HN 0.693 nan 8.190 nan 0.000 0.487 35 K N 2.421 122.816 120.400 -0.009 0.000 2.665 35 K HA 0.346 4.665 4.320 -0.000 0.000 0.197 35 K C -2.140 174.500 176.600 0.066 0.000 1.463 35 K CA 0.401 56.700 56.287 0.020 0.000 1.107 35 K CB 0.053 32.523 32.500 -0.049 0.000 1.584 35 K HN 0.438 nan 8.250 nan 0.000 0.558 36 P HA 0.471 nan 4.420 nan 0.000 0.310 36 P C -0.947 176.398 177.300 0.077 0.000 1.309 36 P CA -0.454 62.677 63.100 0.053 0.000 0.769 36 P CB 1.422 33.158 31.700 0.059 0.000 1.327 37 L N -1.549 119.738 121.223 0.107 0.000 3.976 37 L HA 0.205 4.545 4.340 -0.000 0.000 0.253 37 L C -1.039 175.916 176.870 0.142 0.000 1.011 37 L CA -0.541 54.382 54.840 0.139 0.000 1.069 37 L CB 0.477 42.669 42.059 0.222 0.000 1.791 37 L HN 0.387 nan 8.230 nan 0.000 0.481 38 K N 3.488 123.945 120.400 0.095 0.000 2.440 38 K HA 0.393 4.713 4.320 -0.000 0.000 0.270 38 K C -0.527 176.117 176.600 0.073 0.000 0.980 38 K CA -0.315 56.016 56.287 0.074 0.000 0.953 38 K CB 0.662 33.190 32.500 0.046 0.000 0.925 38 K HN 0.555 nan 8.250 nan 0.000 0.497 39 K N 1.040 121.475 120.400 0.058 0.000 2.542 39 K HA 0.335 4.655 4.320 -0.000 0.000 0.259 39 K C -1.620 174.993 176.600 0.021 0.000 0.932 39 K CA -0.464 55.840 56.287 0.028 0.000 0.820 39 K CB 2.368 34.900 32.500 0.054 0.000 1.345 39 K HN 0.780 nan 8.250 nan 0.000 0.432 40 T N 0.470 115.026 114.554 0.002 0.000 2.775 40 T HA 0.718 5.068 4.350 -0.000 0.000 0.320 40 T C -1.210 173.490 174.700 -0.001 0.000 1.597 40 T CA -0.264 61.840 62.100 0.008 0.000 1.022 40 T CB 1.724 70.598 68.868 0.009 0.000 1.485 40 T HN 0.945 nan 8.240 nan 0.000 0.494 41 G N -1.137 107.666 108.800 0.006 0.000 2.313 41 G HA2 0.517 4.477 3.960 -0.000 0.000 0.296 41 G HA3 0.517 4.477 3.960 -0.000 0.000 0.296 41 G C -0.116 174.790 174.900 0.009 0.000 1.356 41 G CA 0.247 45.348 45.100 0.002 0.000 0.833 41 G HN 1.386 nan 8.290 nan 0.000 0.552 42 G N -1.037 107.767 108.800 0.006 0.000 4.260 42 G HA2 0.587 4.547 3.960 -0.000 0.000 0.164 42 G HA3 0.587 4.547 3.960 -0.000 0.000 0.164 42 G C 0.212 175.115 174.900 0.005 0.000 0.955 42 G CA 1.350 46.457 45.100 0.012 0.000 0.797 42 G HN 1.622 nan 8.290 nan 0.000 0.516 43 R N -0.802 119.696 120.500 -0.003 0.000 3.309 43 R HA 0.078 4.418 4.340 -0.000 0.000 0.273 43 R C -1.449 174.843 176.300 -0.013 0.000 0.905 43 R CA -0.394 55.699 56.100 -0.012 0.000 0.799 43 R CB -0.586 29.704 30.300 -0.016 0.000 1.464 43 R HN 0.166 nan 8.270 nan 0.000 0.505 44 N N 0.229 118.919 118.700 -0.017 0.000 2.443 44 N HA 0.021 4.761 4.740 -0.000 0.000 0.294 44 N C 0.011 175.512 175.510 -0.015 0.000 1.289 44 N CA 0.511 53.550 53.050 -0.018 0.000 0.966 44 N CB 0.269 38.743 38.487 -0.022 0.000 1.122 44 N HN 0.726 nan 8.380 nan 0.000 0.569 45 N N -1.408 117.282 118.700 -0.016 0.000 2.282 45 N HA -0.017 4.723 4.740 -0.000 0.000 0.185 45 N C -0.242 175.261 175.510 -0.012 0.000 1.099 45 N CA 0.255 53.296 53.050 -0.014 0.000 0.878 45 N CB -0.019 38.459 38.487 -0.015 0.000 0.993 45 N HN 0.552 nan 8.380 nan 0.000 0.481 46 Q N -0.561 119.232 119.800 -0.013 0.000 2.407 46 Q HA 0.440 4.780 4.340 -0.000 0.000 0.214 46 Q C 1.310 177.304 176.000 -0.010 0.000 1.043 46 Q CA 0.136 55.933 55.803 -0.011 0.000 0.983 46 Q CB 0.341 29.073 28.738 -0.011 0.000 1.211 46 Q HN 0.349 nan 8.270 nan 0.000 0.564 47 G N 0.341 109.136 108.800 -0.009 0.000 2.625 47 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.214 47 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.214 47 G C 0.250 175.144 174.900 -0.011 0.000 1.132 47 G CA 0.120 45.215 45.100 -0.009 0.000 0.782 47 G HN 0.176 nan 8.290 nan 0.000 0.538 48 R N -0.212 120.281 120.500 -0.012 0.000 2.615 48 R HA 0.341 4.681 4.340 -0.000 0.000 0.270 48 R C -0.138 176.151 176.300 -0.018 0.000 1.081 48 R CA -0.729 55.363 56.100 -0.013 0.000 1.154 48 R CB 0.705 31.000 30.300 -0.010 0.000 1.063 48 R HN 0.061 nan 8.270 nan 0.000 0.519 49 I N 0.380 120.936 120.570 -0.024 0.000 2.474 49 I HA -0.016 4.154 4.170 -0.000 0.000 0.287 49 I C 1.611 177.711 176.117 -0.028 0.000 1.048 49 I CA 0.595 61.875 61.300 -0.034 0.000 1.383 49 I CB 1.334 39.297 38.000 -0.062 0.000 1.412 49 I HN 0.647 nan 8.210 nan 0.000 0.531 50 T N 4.707 119.244 114.554 -0.028 0.000 2.958 50 T HA 0.262 4.612 4.350 -0.000 0.000 0.256 50 T C -0.035 174.652 174.700 -0.022 0.000 0.983 50 T CA 0.166 62.249 62.100 -0.027 0.000 0.924 50 T CB 0.348 69.198 68.868 -0.031 0.000 1.136 50 T HN 0.229 nan 8.240 nan 0.000 0.506 51 V N 3.235 123.138 119.914 -0.019 0.000 2.462 51 V HA 0.510 4.630 4.120 -0.000 0.000 0.288 51 V C -0.311 175.760 176.094 -0.039 0.000 1.020 51 V CA -1.104 61.197 62.300 0.002 0.000 0.857 51 V CB 1.341 33.174 31.823 0.017 0.000 1.013 51 V HN 0.293 nan 8.190 nan 0.000 0.431 52 R N 3.397 123.840 120.500 -0.095 0.000 2.756 52 R HA 0.263 4.603 4.340 -0.000 0.000 0.264 52 R C 0.312 176.487 176.300 -0.208 0.000 1.026 52 R CA 0.226 56.047 56.100 -0.464 0.000 1.121 52 R CB -0.022 29.660 30.300 -1.030 0.000 0.999 52 R HN 0.629 nan 8.270 nan 0.000 0.449 53 F N -1.976 117.946 119.950 -0.046 0.000 2.953 53 F HA -0.279 4.248 4.527 -0.001 0.000 0.292 53 F C 0.296 176.099 175.800 0.003 0.000 0.747 53 F CA 0.546 58.524 58.000 -0.038 0.000 1.222 53 F CB -1.287 37.661 39.000 -0.087 0.000 1.457 53 F HN 0.444 nan 8.300 nan 0.000 0.383 54 R N 0.992 121.569 120.500 0.129 0.000 2.528 54 R HA 0.822 5.162 4.340 -0.000 0.000 0.271 54 R C 0.741 177.091 176.300 0.083 0.000 1.056 54 R CA 0.171 56.333 56.100 0.103 0.000 1.117 54 R CB 1.112 31.454 30.300 0.070 0.000 1.085 54 R HN 0.473 nan 8.270 nan 0.000 0.530 55 G N -1.036 107.813 108.800 0.082 0.000 2.317 55 G HA2 0.376 4.336 3.960 -0.000 0.000 0.445 55 G HA3 0.376 4.336 3.960 -0.000 0.000 0.445 55 G C -0.177 174.771 174.900 0.079 0.000 1.486 55 G CA 0.191 45.332 45.100 0.068 0.000 0.991 55 G HN 0.841 nan 8.290 nan 0.000 0.660 56 G N -0.575 108.267 108.800 0.069 0.000 2.645 56 G HA2 0.460 4.420 3.960 -0.000 0.000 0.239 56 G HA3 0.460 4.420 3.960 -0.000 0.000 0.239 56 G C 1.527 176.490 174.900 0.105 0.000 1.331 56 G CA 1.451 46.599 45.100 0.079 0.000 0.890 56 G HN 3.211 nan 8.290 nan 0.000 0.572 57 G N -2.091 106.791 108.800 0.136 0.000 2.728 57 G HA2 0.258 4.218 3.960 -0.000 0.000 0.686 57 G HA3 0.258 4.218 3.960 -0.000 0.000 0.686 57 G C -0.057 174.941 174.900 0.164 0.000 1.337 57 G CA 0.819 46.034 45.100 0.190 0.000 0.861 57 G HN 2.279 nan 8.290 nan 0.000 0.597 58 H N 0.918 120.052 119.070 0.106 0.000 3.119 58 H HA 0.227 4.783 4.556 -0.001 0.000 0.334 58 H C 1.285 176.645 175.328 0.054 0.000 1.042 58 H CA 1.306 57.384 56.048 0.051 0.000 1.354 58 H CB 0.538 30.319 29.762 0.030 0.000 1.285 58 H HN 0.736 nan 8.280 nan 0.000 0.601 59 K N 3.442 123.796 120.400 -0.078 0.000 2.319 59 K HA 0.175 4.495 4.320 -0.000 0.000 0.265 59 K C -0.456 176.279 176.600 0.226 0.000 1.000 59 K CA -0.121 56.196 56.287 0.051 0.000 0.943 59 K CB 0.550 33.020 32.500 -0.051 0.000 0.950 59 K HN 0.656 nan 8.250 nan 0.000 0.485 60 R N 2.483 123.073 120.500 0.150 0.000 2.744 60 R HA 0.403 4.743 4.340 -0.000 0.000 0.279 60 R C -1.335 175.039 176.300 0.125 0.000 0.977 60 R CA -0.998 55.193 56.100 0.152 0.000 0.906 60 R CB 1.178 31.561 30.300 0.139 0.000 1.197 60 R HN 0.360 nan 8.270 nan 0.000 0.463 61 L N 2.869 124.163 121.223 0.118 0.000 2.295 61 L HA 0.340 4.680 4.340 -0.000 0.000 0.285 61 L C -0.777 176.181 176.870 0.147 0.000 1.035 61 L CA -0.499 54.410 54.840 0.114 0.000 0.806 61 L CB 1.075 43.183 42.059 0.081 0.000 1.214 61 L HN 0.632 nan 8.230 nan 0.000 0.426 62 Y N 3.760 124.077 120.300 0.028 0.000 2.359 62 Y HA 0.331 4.881 4.550 -0.000 0.000 0.334 62 Y C 0.067 175.980 175.900 0.022 0.000 1.058 62 Y CA -0.631 57.480 58.100 0.019 0.000 1.244 62 Y CB 0.577 39.053 38.460 0.027 0.000 1.187 62 Y HN 0.517 nan 8.280 nan 0.000 0.510 63 R N 6.205 126.290 120.500 -0.691 0.000 2.229 63 R HA 0.353 4.692 4.340 -0.000 0.000 0.328 63 R C -1.054 174.671 176.300 -0.958 0.000 1.009 63 R CA -0.356 55.387 56.100 -0.596 0.000 0.864 63 R CB 0.493 30.471 30.300 -0.536 0.000 1.085 63 R HN 0.681 nan 8.270 nan 0.000 0.453 64 I N 4.257 124.555 120.570 -0.454 0.000 2.496 64 I HA 0.147 4.317 4.170 -0.000 0.000 0.285 64 I C 0.107 176.146 176.117 -0.129 0.000 1.080 64 I CA 0.122 61.261 61.300 -0.269 0.000 1.404 64 I CB 0.435 38.419 38.000 -0.026 0.000 1.403 64 I HN 0.257 nan 8.210 nan 0.000 0.539 65 I N 4.732 125.214 120.570 -0.148 0.000 2.530 65 I HA 0.226 4.396 4.170 -0.000 0.000 0.297 65 I C -0.260 175.625 176.117 -0.385 0.000 1.011 65 I CA -0.650 60.465 61.300 -0.307 0.000 1.107 65 I CB 1.675 39.354 38.000 -0.535 0.000 1.285 65 I HN 0.479 nan 8.210 nan 0.000 0.436 66 D N 4.653 124.812 120.400 -0.401 0.000 2.365 66 D HA 0.234 4.874 4.640 -0.000 0.000 0.237 66 D C -0.009 176.039 176.300 -0.421 0.000 1.190 66 D CA 0.239 54.051 54.000 -0.313 0.000 0.867 66 D CB 0.145 40.841 40.800 -0.172 0.000 1.050 66 D HN 0.313 nan 8.370 nan 0.000 0.491 67 F N 2.163 122.063 119.950 -0.083 0.000 2.661 67 F HA 0.184 4.711 4.527 -0.000 0.000 0.306 67 F C 1.752 177.451 175.800 -0.167 0.000 1.094 67 F CA -0.266 57.697 58.000 -0.061 0.000 1.254 67 F CB 0.664 39.659 39.000 -0.009 0.000 1.040 67 F HN 0.298 nan 8.300 nan 0.000 0.562 68 K N -0.185 120.045 120.400 -0.284 0.000 2.344 68 K HA 0.224 4.543 4.320 -0.000 0.000 0.200 68 K C 1.072 177.141 176.600 -0.885 0.000 1.132 68 K CA -0.276 55.453 56.287 -0.929 0.000 0.935 68 K CB 0.070 31.686 32.500 -1.473 0.000 1.089 68 K HN -0.139 nan 8.250 nan 0.000 0.496 69 R N 0.592 120.750 120.500 -0.569 0.000 3.484 69 R HA -0.194 4.146 4.340 -0.000 0.000 0.260 69 R C -0.546 175.604 176.300 -0.249 0.000 1.053 69 R CA 1.332 57.266 56.100 -0.276 0.000 0.703 69 R CB -1.505 28.769 30.300 -0.044 0.000 1.089 69 R HN 0.761 nan 8.270 nan 0.000 0.459 70 W N -2.644 118.499 121.300 -0.261 0.000 2.055 70 W HA 0.427 5.087 4.660 -0.000 0.000 0.293 70 W C 0.414 176.809 176.519 -0.207 0.000 0.886 70 W CA -0.116 56.999 57.345 -0.383 0.000 1.384 70 W CB 0.023 29.047 29.460 -0.727 0.000 1.068 70 W HN -0.137 nan 8.180 nan 0.000 0.513 71 D N 2.167 122.394 120.400 -0.288 0.000 2.087 71 D HA -0.157 4.483 4.640 -0.000 0.000 0.192 71 D C 1.128 177.389 176.300 -0.065 0.000 0.993 71 D CA 1.494 55.422 54.000 -0.120 0.000 0.828 71 D CB -0.200 40.450 40.800 -0.250 0.000 0.968 71 D HN 0.021 nan 8.370 nan 0.000 0.448 72 K N 1.798 122.122 120.400 -0.127 0.000 3.173 72 K HA 0.175 4.494 4.320 -0.000 0.000 0.255 72 K C -0.407 176.231 176.600 0.064 0.000 1.235 72 K CA -0.262 55.965 56.287 -0.101 0.000 1.250 72 K CB -0.169 32.116 32.500 -0.359 0.000 1.382 72 K HN 0.041 nan 8.250 nan 0.000 0.421 73 V N -0.553 119.410 119.914 0.082 0.000 2.617 73 V HA 0.111 4.231 4.120 -0.000 0.000 0.304 73 V C 1.708 177.876 176.094 0.124 0.000 1.040 73 V CA 0.574 62.952 62.300 0.129 0.000 1.149 73 V CB -0.072 31.825 31.823 0.124 0.000 0.914 73 V HN 0.799 nan 8.190 nan 0.000 0.487 74 G N 3.597 112.484 108.800 0.145 0.000 2.353 74 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.258 74 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.258 74 G C 0.189 175.164 174.900 0.125 0.000 1.013 74 G CA 0.448 45.621 45.100 0.122 0.000 0.622 74 G HN 0.800 nan 8.290 nan 0.000 0.535 75 I N 3.044 123.704 120.570 0.151 0.000 2.517 75 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 75 I C -1.624 174.646 176.117 0.254 0.000 1.106 75 I CA -1.782 59.631 61.300 0.189 0.000 1.402 75 I CB 0.872 38.982 38.000 0.183 0.000 1.399 75 I HN -0.018 nan 8.210 nan 0.000 0.535 76 P HA 0.464 nan 4.420 nan 0.000 0.279 76 P C -1.048 176.201 177.300 -0.084 0.000 1.282 76 P CA -0.423 62.702 63.100 0.041 0.000 0.788 76 P CB 0.880 32.596 31.700 0.026 0.000 1.139 77 A N -0.611 122.059 122.820 -0.250 0.000 2.594 77 A HA 0.509 4.829 4.320 -0.000 0.000 0.296 77 A C -1.333 176.124 177.584 -0.212 0.000 1.061 77 A CA -0.574 51.248 52.037 -0.359 0.000 0.689 77 A CB 1.160 19.546 19.000 -1.022 0.000 1.280 77 A HN 0.343 nan 8.150 nan 0.000 0.406 78 K N 1.147 121.474 120.400 -0.122 0.000 2.110 78 K HA 0.560 4.880 4.320 -0.000 0.000 0.263 78 K C -0.911 175.621 176.600 -0.113 0.000 0.975 78 K CA -0.362 55.880 56.287 -0.075 0.000 0.895 78 K CB 1.547 34.042 32.500 -0.010 0.000 1.060 78 K HN 0.495 nan 8.250 nan 0.000 0.448 79 V N 4.482 124.338 119.914 -0.097 0.000 2.356 79 V HA 0.070 4.190 4.120 -0.000 0.000 0.258 79 V C 1.135 177.157 176.094 -0.121 0.000 1.065 79 V CA 0.151 62.383 62.300 -0.112 0.000 0.935 79 V CB 0.442 32.223 31.823 -0.069 0.000 1.061 79 V HN 0.926 nan 8.190 nan 0.000 0.484 80 A N 4.570 127.253 122.820 -0.229 0.000 2.016 80 A HA 0.657 4.977 4.320 -0.000 0.000 0.217 80 A C 1.040 178.544 177.584 -0.134 0.000 1.162 80 A CA 1.042 52.928 52.037 -0.252 0.000 0.662 80 A CB 0.134 18.692 19.000 -0.737 0.000 0.812 80 A HN 1.247 nan 8.150 nan 0.000 0.450 81 A N -1.034 121.723 122.820 -0.106 0.000 2.590 81 A HA 0.535 4.854 4.320 -0.000 0.000 0.294 81 A C -1.477 176.104 177.584 -0.005 0.000 1.046 81 A CA -0.572 51.443 52.037 -0.036 0.000 0.684 81 A CB 0.456 19.444 19.000 -0.019 0.000 1.279 81 A HN 0.143 nan 8.150 nan 0.000 0.415 82 I N 1.817 122.396 120.570 0.014 0.000 2.330 82 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 82 I C 0.274 176.414 176.117 0.037 0.000 1.001 82 I CA -0.005 61.309 61.300 0.023 0.000 1.193 82 I CB 0.709 38.725 38.000 0.026 0.000 1.345 82 I HN 0.739 nan 8.210 nan 0.000 0.461 83 E N 4.239 124.452 120.200 0.021 0.000 2.235 83 E HA 0.283 4.633 4.350 -0.000 0.000 0.265 83 E C -1.273 175.331 176.600 0.007 0.000 0.940 83 E CA -0.880 55.532 56.400 0.020 0.000 0.819 83 E CB 2.449 32.153 29.700 0.006 0.000 1.206 83 E HN 0.401 nan 8.360 nan 0.000 0.409 84 Y N 1.795 122.047 120.300 -0.081 0.000 2.393 84 Y HA 0.120 4.670 4.550 -0.000 0.000 0.338 84 Y C -0.619 175.206 175.900 -0.125 0.000 1.029 84 Y CA -0.054 57.997 58.100 -0.083 0.000 1.239 84 Y CB 0.583 38.975 38.460 -0.114 0.000 1.170 84 Y HN 0.345 nan 8.280 nan 0.000 0.515 85 D N 8.295 128.277 120.400 -0.698 0.000 2.256 85 D HA 0.316 4.955 4.640 -0.000 0.000 0.240 85 D C -2.084 173.726 176.300 -0.817 0.000 1.062 85 D CA -2.472 51.174 54.000 -0.590 0.000 0.832 85 D CB 2.074 42.633 40.800 -0.402 0.000 1.135 85 D HN 0.361 nan 8.370 nan 0.000 0.484 86 P HA 0.071 nan 4.420 nan 0.000 0.251 86 P C -0.351 176.880 177.300 -0.116 0.000 1.223 86 P CA 0.321 63.248 63.100 -0.288 0.000 0.796 86 P CB 0.164 31.879 31.700 0.025 0.000 1.068 87 N N 0.414 119.050 118.700 -0.106 0.000 2.365 87 N HA 0.162 4.902 4.740 -0.000 0.000 0.257 87 N C 0.075 175.581 175.510 -0.007 0.000 1.287 87 N CA -0.570 52.481 53.050 0.001 0.000 0.882 87 N CB 0.540 39.086 38.487 0.098 0.000 1.250 87 N HN 0.142 nan 8.380 nan 0.000 0.507 88 R N -1.020 119.427 120.500 -0.090 0.000 2.710 88 R HA 0.325 4.665 4.340 -0.000 0.000 0.270 88 R C 0.172 176.376 176.300 -0.160 0.000 1.021 88 R CA -0.689 55.365 56.100 -0.077 0.000 0.889 88 R CB 0.681 30.959 30.300 -0.037 0.000 1.243 88 R HN -0.045 nan 8.270 nan 0.000 0.464 89 S N 0.317 115.916 115.700 -0.169 0.000 2.402 89 S HA -0.014 4.455 4.470 -0.000 0.000 0.229 89 S C 1.201 175.611 174.600 -0.316 0.000 1.021 89 S CA 0.457 58.432 58.200 -0.376 0.000 0.974 89 S CB -0.231 62.766 63.200 -0.338 0.000 0.800 89 S HN 0.749 nan 8.310 nan 0.000 0.484 90 A N 2.355 125.067 122.820 -0.181 0.000 2.346 90 A HA 0.603 4.923 4.320 -0.000 0.000 0.252 90 A C 0.524 178.019 177.584 -0.149 0.000 1.089 90 A CA -0.552 51.401 52.037 -0.139 0.000 0.797 90 A CB 0.337 19.279 19.000 -0.095 0.000 1.047 90 A HN 0.287 nan 8.150 nan 0.000 0.494 91 R N -0.536 119.899 120.500 -0.107 0.000 2.691 91 R HA 0.630 4.970 4.340 -0.000 0.000 0.259 91 R C -0.127 176.103 176.300 -0.117 0.000 1.048 91 R CA -0.590 55.450 56.100 -0.100 0.000 1.086 91 R CB 0.559 30.844 30.300 -0.024 0.000 1.166 91 R HN 0.790 nan 8.270 nan 0.000 0.526 92 I N -2.342 118.141 120.570 -0.144 0.000 2.797 92 I HA 0.773 4.942 4.170 -0.000 0.000 0.307 92 I C -0.538 175.542 176.117 -0.063 0.000 1.033 92 I CA -1.348 59.857 61.300 -0.159 0.000 1.071 92 I CB 2.377 40.160 38.000 -0.362 0.000 1.255 92 I HN 0.433 nan 8.210 nan 0.000 0.445 93 A N 5.422 128.244 122.820 0.004 0.000 2.285 93 A HA 0.493 4.813 4.320 -0.000 0.000 0.310 93 A C -0.555 177.121 177.584 0.153 0.000 1.266 93 A CA -0.560 51.506 52.037 0.049 0.000 0.832 93 A CB 0.965 19.970 19.000 0.008 0.000 1.163 93 A HN 0.807 nan 8.150 nan 0.000 0.499 94 L N 5.214 126.542 121.223 0.175 0.000 2.385 94 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 94 L C -1.283 175.469 176.870 -0.196 0.000 1.106 94 L CA -0.311 54.523 54.840 -0.010 0.000 0.856 94 L CB 0.089 42.105 42.059 -0.071 0.000 1.186 94 L HN 0.644 nan 8.230 nan 0.000 0.453 95 L N 2.912 124.019 121.223 -0.192 0.000 2.322 95 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 95 L C -0.420 176.334 176.870 -0.194 0.000 1.014 95 L CA -0.695 53.999 54.840 -0.243 0.000 0.815 95 L CB 1.129 43.063 42.059 -0.208 0.000 1.247 95 L HN 0.385 nan 8.230 nan 0.000 0.421 96 H N 2.198 121.211 119.070 -0.095 0.000 2.652 96 H HA 0.377 4.933 4.556 -0.001 0.000 0.298 96 H C -0.948 174.346 175.328 -0.058 0.000 1.076 96 H CA -0.358 55.665 56.048 -0.042 0.000 1.360 96 H CB 0.604 30.347 29.762 -0.032 0.000 1.421 96 H HN 0.551 nan 8.280 nan 0.000 0.464 97 Y N 1.611 121.959 120.300 0.081 0.000 2.326 97 Y HA -0.091 4.459 4.550 -0.000 0.000 0.333 97 Y C 1.753 177.669 175.900 0.027 0.000 1.240 97 Y CA -0.143 57.977 58.100 0.034 0.000 1.365 97 Y CB 0.876 39.340 38.460 0.007 0.000 1.289 97 Y HN 0.553 nan 8.280 nan 0.000 0.548 98 V N -1.083 118.932 119.914 0.168 0.000 2.380 98 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 98 V C 1.690 177.836 176.094 0.086 0.000 1.063 98 V CA 2.333 64.692 62.300 0.099 0.000 1.055 98 V CB -0.343 31.527 31.823 0.080 0.000 0.657 98 V HN 0.851 nan 8.190 nan 0.000 0.455 99 D N 1.428 121.895 120.400 0.112 0.000 2.244 99 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 99 D C 1.874 178.192 176.300 0.030 0.000 1.006 99 D CA 2.468 56.501 54.000 0.055 0.000 0.888 99 D CB -0.651 40.166 40.800 0.028 0.000 0.912 99 D HN 1.000 nan 8.370 nan 0.000 0.452 100 G N 0.692 109.522 108.800 0.051 0.000 2.157 100 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 100 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 100 G C 0.169 175.073 174.900 0.006 0.000 0.979 100 G CA 0.564 45.667 45.100 0.004 0.000 0.650 100 G HN 0.478 nan 8.290 nan 0.000 0.529 101 E N 1.350 121.574 120.200 0.040 0.000 2.289 101 E HA 0.564 4.914 4.350 -0.000 0.000 0.278 101 E C 0.461 177.138 176.600 0.129 0.000 1.032 101 E CA -0.439 55.965 56.400 0.006 0.000 0.854 101 E CB 0.347 29.967 29.700 -0.133 0.000 1.046 101 E HN 0.476 nan 8.360 nan 0.000 0.409 102 K N 5.299 125.744 120.400 0.075 0.000 2.270 102 K HA 0.641 4.961 4.320 -0.000 0.000 0.255 102 K C -0.263 176.336 176.600 -0.001 0.000 0.936 102 K CA -1.019 55.341 56.287 0.121 0.000 0.809 102 K CB 2.063 34.650 32.500 0.145 0.000 1.131 102 K HN 0.467 nan 8.250 nan 0.000 0.427 103 R N 1.331 121.839 120.500 0.013 0.000 2.906 103 R HA 0.432 4.772 4.340 -0.000 0.000 0.258 103 R C -1.083 175.132 176.300 -0.143 0.000 1.156 103 R CA -1.037 55.011 56.100 -0.086 0.000 0.996 103 R CB 0.401 30.707 30.300 0.011 0.000 1.259 103 R HN 0.434 nan 8.270 nan 0.000 0.462 104 Y N -0.042 120.207 120.300 -0.084 0.000 2.468 104 Y HA 0.591 5.141 4.550 -0.001 0.000 0.342 104 Y C 0.100 175.898 175.900 -0.170 0.000 1.021 104 Y CA -1.214 56.807 58.100 -0.131 0.000 1.079 104 Y CB 1.774 40.131 38.460 -0.173 0.000 1.226 104 Y HN 0.340 nan 8.280 nan 0.000 0.460 105 I N 3.160 123.757 120.570 0.044 0.000 2.994 105 I HA 0.331 4.501 4.170 -0.000 0.000 0.306 105 I C -1.124 174.955 176.117 -0.063 0.000 1.195 105 I CA -1.207 60.056 61.300 -0.062 0.000 1.001 105 I CB 2.105 40.099 38.000 -0.009 0.000 1.244 105 I HN 0.403 nan 8.210 nan 0.000 0.437 106 I N 4.887 125.421 120.570 -0.059 0.000 2.680 106 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 106 I C 1.026 177.137 176.117 -0.010 0.000 1.144 106 I CA 0.335 61.618 61.300 -0.028 0.000 1.370 106 I CB -0.272 37.749 38.000 0.034 0.000 1.420 106 I HN 0.486 nan 8.210 nan 0.000 0.540 107 A N 9.186 131.985 122.820 -0.036 0.000 2.505 107 A HA 0.403 4.722 4.320 -0.000 0.000 0.271 107 A C -2.128 175.437 177.584 -0.032 0.000 1.112 107 A CA -0.825 51.205 52.037 -0.013 0.000 0.781 107 A CB -0.887 18.102 19.000 -0.018 0.000 1.059 107 A HN 0.458 nan 8.150 nan 0.000 0.508 108 P HA 0.161 nan 4.420 nan 0.000 0.277 108 P C -0.361 176.954 177.300 0.025 0.000 1.271 108 P CA -0.690 62.416 63.100 0.009 0.000 0.795 108 P CB 0.570 32.435 31.700 0.275 0.000 1.101 109 D N -0.507 119.910 120.400 0.028 0.000 2.389 109 D HA 0.264 4.904 4.640 -0.000 0.000 0.247 109 D C 1.341 177.666 176.300 0.042 0.000 1.128 109 D CA 1.490 55.507 54.000 0.029 0.000 0.884 109 D CB 0.443 41.260 40.800 0.029 0.000 1.194 109 D HN 0.659 nan 8.370 nan 0.000 0.441 110 G N 3.546 112.365 108.800 0.032 0.000 2.308 110 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.221 110 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.221 110 G C 0.518 175.434 174.900 0.027 0.000 1.032 110 G CA -0.119 44.999 45.100 0.030 0.000 0.623 110 G HN 0.537 nan 8.290 nan 0.000 0.506 111 L N 1.761 123.003 121.223 0.031 0.000 2.678 111 L HA 0.203 4.542 4.340 -0.000 0.000 0.285 111 L C 0.448 177.327 176.870 0.014 0.000 1.233 111 L CA 1.416 56.270 54.840 0.024 0.000 0.920 111 L CB 0.341 42.416 42.059 0.026 0.000 1.176 111 L HN 0.584 nan 8.230 nan 0.000 0.495 112 Q N 2.395 122.200 119.800 0.009 0.000 2.282 112 Q HA 0.352 4.691 4.340 -0.000 0.000 0.260 112 Q C -0.487 175.511 176.000 -0.003 0.000 0.964 112 Q CA -0.602 55.204 55.803 0.005 0.000 0.880 112 Q CB 2.328 31.070 28.738 0.006 0.000 1.286 112 Q HN 0.486 nan 8.270 nan 0.000 0.445 113 V N 3.063 122.975 119.914 -0.003 0.000 2.509 113 V HA 0.207 4.327 4.120 -0.000 0.000 0.297 113 V C 1.152 177.240 176.094 -0.010 0.000 1.014 113 V CA 2.049 64.342 62.300 -0.012 0.000 1.127 113 V CB -0.038 31.780 31.823 -0.008 0.000 0.925 113 V HN 1.100 nan 8.190 nan 0.000 0.480 114 G N 3.470 112.259 108.800 -0.017 0.000 3.246 114 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.196 114 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.196 114 G C 0.120 175.010 174.900 -0.016 0.000 2.019 114 G CA -0.242 44.852 45.100 -0.010 0.000 1.385 114 G HN 0.590 nan 8.290 nan 0.000 0.484 115 Q N 1.528 121.319 119.800 -0.014 0.000 2.873 115 Q HA 0.080 4.419 4.340 -0.000 0.000 0.385 115 Q C 0.458 176.441 176.000 -0.028 0.000 1.117 115 Q CA 0.871 56.664 55.803 -0.015 0.000 1.167 115 Q CB 0.333 29.065 28.738 -0.011 0.000 1.105 115 Q HN 0.595 nan 8.270 nan 0.000 0.444 116 Q N 1.415 121.201 119.800 -0.023 0.000 2.417 116 Q HA 0.466 4.805 4.340 -0.000 0.000 0.241 116 Q C -1.024 174.953 176.000 -0.038 0.000 1.008 116 Q CA -0.086 55.697 55.803 -0.033 0.000 0.901 116 Q CB 1.365 30.094 28.738 -0.016 0.000 1.259 116 Q HN 0.467 nan 8.270 nan 0.000 0.489 117 V N 2.965 122.841 119.914 -0.063 0.000 3.204 117 V HA 0.832 4.952 4.120 -0.000 0.000 0.298 117 V C -1.997 174.063 176.094 -0.057 0.000 1.328 117 V CA -0.456 61.814 62.300 -0.050 0.000 1.035 117 V CB 2.290 34.080 31.823 -0.054 0.000 1.095 117 V HN 0.646 nan 8.190 nan 0.000 0.442 118 V N 3.828 123.745 119.914 0.005 0.000 3.098 118 V HA 0.924 5.044 4.120 -0.000 0.000 0.294 118 V C -0.110 176.056 176.094 0.119 0.000 1.351 118 V CA 0.189 62.524 62.300 0.058 0.000 0.999 118 V CB 2.107 33.972 31.823 0.070 0.000 1.104 118 V HN 1.842 nan 8.190 nan 0.000 0.438 119 A N 2.836 125.765 122.820 0.181 0.000 2.248 119 A HA 1.054 5.374 4.320 -0.000 0.000 0.316 119 A C 0.401 178.152 177.584 0.279 0.000 1.101 119 A CA 0.073 52.264 52.037 0.257 0.000 0.875 119 A CB 1.206 20.368 19.000 0.270 0.000 1.207 119 A HN 2.715 nan 8.150 nan 0.000 0.504 120 G N -1.135 107.919 108.800 0.423 0.000 2.539 120 G HA2 0.132 4.092 3.960 -0.000 0.000 0.686 120 G HA3 0.132 4.092 3.960 -0.000 0.000 0.686 120 G C -2.426 172.592 174.900 0.197 0.000 1.258 120 G CA -0.183 45.122 45.100 0.341 0.000 0.846 120 G HN 0.464 nan 8.290 nan 0.000 0.647 121 P HA -0.022 nan 4.420 nan 0.000 0.217 121 P C 1.678 179.202 177.300 0.374 0.000 1.150 121 P CA 1.757 64.955 63.100 0.163 0.000 0.832 121 P CB 0.010 31.760 31.700 0.084 0.000 0.787 122 D N 0.822 121.360 120.400 0.229 0.000 2.106 122 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 122 D C 0.923 177.300 176.300 0.127 0.000 0.997 122 D CA 0.902 54.996 54.000 0.157 0.000 0.834 122 D CB -1.443 39.427 40.800 0.117 0.000 0.956 122 D HN 0.097 nan 8.370 nan 0.000 0.448 123 A N 2.330 125.226 122.820 0.128 0.000 2.639 123 A HA 0.123 4.443 4.320 -0.000 0.000 0.229 123 A C -1.898 175.729 177.584 0.071 0.000 1.062 123 A CA -0.226 51.869 52.037 0.096 0.000 0.761 123 A CB -0.708 18.356 19.000 0.106 0.000 0.988 123 A HN 0.297 nan 8.150 nan 0.000 0.510 124 P HA 0.148 nan 4.420 nan 0.000 0.275 124 P C -0.180 177.139 177.300 0.033 0.000 1.227 124 P CA -0.314 62.807 63.100 0.035 0.000 0.781 124 P CB 0.467 32.184 31.700 0.028 0.000 0.906 125 I N 1.596 122.181 120.570 0.024 0.000 3.426 125 I HA 0.007 4.177 4.170 -0.000 0.000 0.295 125 I C 1.379 177.506 176.117 0.018 0.000 1.215 125 I CA 0.527 61.839 61.300 0.020 0.000 1.383 125 I CB -1.699 36.309 38.000 0.013 0.000 1.110 125 I HN 0.370 nan 8.210 nan 0.000 0.540 126 Q N 0.648 120.460 119.800 0.021 0.000 2.221 126 Q HA 0.293 4.633 4.340 -0.000 0.000 0.242 126 Q C -0.308 175.705 176.000 0.022 0.000 0.940 126 Q CA -0.657 55.158 55.803 0.020 0.000 0.896 126 Q CB 1.816 30.565 28.738 0.019 0.000 1.226 126 Q HN 0.080 nan 8.270 nan 0.000 0.463 127 V N 2.872 122.802 119.914 0.026 0.000 2.584 127 V HA 0.172 4.292 4.120 -0.000 0.000 0.303 127 V C 1.372 177.488 176.094 0.036 0.000 1.035 127 V CA 1.509 63.830 62.300 0.036 0.000 1.172 127 V CB -0.199 31.650 31.823 0.043 0.000 0.896 127 V HN 1.126 nan 8.190 nan 0.000 0.486 128 G N 4.069 112.894 108.800 0.043 0.000 2.784 128 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.204 128 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.204 128 G C 0.241 175.159 174.900 0.028 0.000 1.300 128 G CA -0.075 45.051 45.100 0.043 0.000 0.863 128 G HN 0.625 nan 8.290 nan 0.000 0.541 129 N N 2.087 120.803 118.700 0.027 0.000 2.416 129 N HA 0.523 5.263 4.740 -0.000 0.000 0.246 129 N C 0.198 175.736 175.510 0.047 0.000 1.260 129 N CA 1.057 54.133 53.050 0.044 0.000 0.897 129 N CB 1.172 39.688 38.487 0.048 0.000 1.110 129 N HN 1.206 nan 8.380 nan 0.000 0.439 130 A N 0.695 123.576 122.820 0.101 0.000 2.435 130 A HA 0.835 5.155 4.320 -0.000 0.000 0.304 130 A C -0.686 177.005 177.584 0.178 0.000 1.064 130 A CA -0.652 51.466 52.037 0.134 0.000 0.727 130 A CB 1.044 20.172 19.000 0.213 0.000 1.284 130 A HN 0.670 nan 8.150 nan 0.000 0.415 131 L N -2.179 119.008 121.223 -0.060 0.000 3.079 131 L HA 0.703 5.043 4.340 -0.000 0.000 0.278 131 L C -3.193 173.085 176.870 -0.988 0.000 1.026 131 L CA -2.071 52.397 54.840 -0.620 0.000 0.963 131 L CB 0.936 42.871 42.059 -0.208 0.000 1.526 131 L HN 0.351 nan 8.230 nan 0.000 0.397 132 P HA 0.239 nan 4.420 nan 0.000 0.271 132 P C 0.404 177.515 177.300 -0.315 0.000 1.244 132 P CA -0.262 62.354 63.100 -0.807 0.000 0.793 132 P CB 0.595 31.797 31.700 -0.830 0.000 0.984 133 L N 0.694 121.825 121.223 -0.154 0.000 2.127 133 L HA -0.027 4.313 4.340 -0.000 0.000 0.203 133 L C 2.305 179.205 176.870 0.050 0.000 1.080 133 L CA 0.987 55.811 54.840 -0.026 0.000 0.768 133 L CB -0.596 41.469 42.059 0.010 0.000 0.924 133 L HN 0.386 nan 8.230 nan 0.000 0.444 134 R N -0.857 119.679 120.500 0.061 0.000 2.417 134 R HA -0.175 4.165 4.340 -0.000 0.000 0.220 134 R C 1.152 177.673 176.300 0.369 0.000 1.128 134 R CA 1.382 57.586 56.100 0.174 0.000 1.048 134 R CB -0.440 29.966 30.300 0.175 0.000 0.835 134 R HN 0.209 nan 8.270 nan 0.000 0.483 135 F N 0.014 119.910 119.950 -0.090 0.000 2.752 135 F HA 0.394 4.920 4.527 -0.001 0.000 0.310 135 F C 0.500 176.260 175.800 -0.067 0.000 1.097 135 F CA -1.382 56.569 58.000 -0.082 0.000 1.238 135 F CB 0.448 39.380 39.000 -0.113 0.000 1.061 135 F HN -0.164 nan 8.300 nan 0.000 0.591 136 I N 1.967 122.602 120.570 0.109 0.000 2.396 136 I HA 0.264 4.433 4.170 -0.000 0.000 0.292 136 I C -2.195 173.934 176.117 0.020 0.000 0.999 136 I CA -2.005 59.321 61.300 0.044 0.000 1.310 136 I CB 0.504 38.520 38.000 0.026 0.000 1.404 136 I HN -0.213 nan 8.210 nan 0.000 0.496 137 P HA 0.010 nan 4.420 nan 0.000 0.265 137 P C -0.243 177.059 177.300 0.003 0.000 1.222 137 P CA -0.132 62.964 63.100 -0.007 0.000 0.767 137 P CB 0.332 32.027 31.700 -0.009 0.000 0.801 138 V N 3.601 123.517 119.914 0.002 0.000 2.953 138 V HA 0.153 4.273 4.120 -0.000 0.000 0.304 138 V C 1.448 177.548 176.094 0.009 0.000 1.138 138 V CA 1.719 64.024 62.300 0.009 0.000 1.266 138 V CB -0.357 31.470 31.823 0.006 0.000 0.923 138 V HN 0.980 nan 8.190 nan 0.000 0.505 139 G N 3.215 112.024 108.800 0.014 0.000 2.268 139 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.240 139 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.240 139 G C 0.427 175.339 174.900 0.019 0.000 1.010 139 G CA 0.255 45.364 45.100 0.015 0.000 0.618 139 G HN 1.366 nan 8.290 nan 0.000 0.516 140 T N 1.470 116.035 114.554 0.018 0.000 2.928 140 T HA 0.392 4.742 4.350 -0.000 0.000 0.305 140 T C 0.659 175.377 174.700 0.029 0.000 1.035 140 T CA 0.610 62.722 62.100 0.021 0.000 1.145 140 T CB 1.906 70.785 68.868 0.018 0.000 0.963 140 T HN 1.374 nan 8.240 nan 0.000 0.545 141 V N 4.874 124.809 119.914 0.035 0.000 2.498 141 V HA 0.756 4.876 4.120 -0.000 0.000 0.279 141 V C -0.166 175.960 176.094 0.052 0.000 1.048 141 V CA -0.254 62.074 62.300 0.048 0.000 0.967 141 V CB 1.183 33.039 31.823 0.055 0.000 0.988 141 V HN 0.674 nan 8.190 nan 0.000 0.473 142 V N 6.582 126.532 119.914 0.059 0.000 3.159 142 V HA 0.754 4.874 4.120 -0.000 0.000 0.308 142 V C -0.686 175.464 176.094 0.093 0.000 1.190 142 V CA 0.016 62.334 62.300 0.029 0.000 1.037 142 V CB 2.297 34.122 31.823 0.004 0.000 1.060 142 V HN 1.304 nan 8.190 nan 0.000 0.437 143 H N 2.418 121.531 119.070 0.072 0.000 3.048 143 H HA 0.708 5.264 4.556 -0.000 0.000 0.296 143 H C 0.230 175.622 175.328 0.106 0.000 1.508 143 H CA -0.421 55.675 56.048 0.080 0.000 1.250 143 H CB 1.594 31.400 29.762 0.074 0.000 1.896 143 H HN 1.863 nan 8.280 nan 0.000 0.604 144 A N 0.701 123.817 122.820 0.494 0.000 2.154 144 A HA -0.112 4.208 4.320 -0.000 0.000 0.274 144 A C -0.054 177.671 177.584 0.234 0.000 1.373 144 A CA 0.899 53.174 52.037 0.395 0.000 0.751 144 A CB -2.481 16.867 19.000 0.581 0.000 1.149 144 A HN 0.479 nan 8.150 nan 0.000 0.337 145 V N 0.920 120.939 119.914 0.175 0.000 2.863 145 V HA 0.398 4.518 4.120 -0.000 0.000 0.307 145 V C 0.990 177.180 176.094 0.160 0.000 1.061 145 V CA -0.392 62.000 62.300 0.153 0.000 1.024 145 V CB 1.520 33.415 31.823 0.119 0.000 1.049 145 V HN 0.784 nan 8.190 nan 0.000 0.471 146 E N 0.120 120.432 120.200 0.188 0.000 2.790 146 E HA 0.407 4.757 4.350 -0.000 0.000 0.256 146 E C -0.050 176.632 176.600 0.138 0.000 1.246 146 E CA -0.537 55.972 56.400 0.182 0.000 1.041 146 E CB 0.930 30.781 29.700 0.252 0.000 1.272 146 E HN 0.435 nan 8.360 nan 0.000 0.603 147 L N -0.525 120.771 121.223 0.121 0.000 2.598 147 L HA 0.212 4.552 4.340 -0.000 0.000 0.205 147 L C -0.517 176.414 176.870 0.102 0.000 1.054 147 L CA 0.774 55.670 54.840 0.093 0.000 0.934 147 L CB 0.402 42.488 42.059 0.044 0.000 1.704 147 L HN 0.397 nan 8.230 nan 0.000 0.491 148 E N 1.816 122.059 120.200 0.071 0.000 2.212 148 E HA 0.393 4.743 4.350 -0.000 0.000 0.270 148 E C -2.459 174.174 176.600 0.056 0.000 0.956 148 E CA -2.088 54.340 56.400 0.048 0.000 0.825 148 E CB 1.274 30.971 29.700 -0.005 0.000 1.167 148 E HN 0.041 nan 8.360 nan 0.000 0.400 149 P HA 0.071 nan 4.420 nan 0.000 0.281 149 P C -0.394 176.841 177.300 -0.109 0.000 1.249 149 P CA -0.340 62.745 63.100 -0.026 0.000 0.810 149 P CB 0.642 32.291 31.700 -0.085 0.000 1.008 150 K N 0.273 120.492 120.400 -0.302 0.000 3.069 150 K HA -0.182 4.138 4.320 -0.000 0.000 0.267 150 K C 0.377 177.107 176.600 0.217 0.000 1.082 150 K CA 0.877 56.865 56.287 -0.498 0.000 0.782 150 K CB -1.979 30.291 32.500 -0.383 0.000 1.230 150 K HN 0.633 nan 8.250 nan 0.000 0.488 151 K N -0.395 120.223 120.400 0.364 0.000 2.483 151 K HA 0.168 4.487 4.320 -0.000 0.000 0.206 151 K C 0.358 177.112 176.600 0.255 0.000 1.086 151 K CA 0.528 56.976 56.287 0.268 0.000 1.052 151 K CB 1.115 33.690 32.500 0.125 0.000 0.904 151 K HN 0.478 nan 8.250 nan 0.000 0.557 152 G N 0.967 109.975 108.800 0.346 0.000 2.716 152 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 152 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 152 G C -0.493 174.502 174.900 0.158 0.000 1.337 152 G CA -0.567 44.646 45.100 0.189 0.000 0.829 152 G HN 0.263 nan 8.290 nan 0.000 0.599 153 A N 1.064 123.969 122.820 0.142 0.000 2.401 153 A HA 0.705 5.025 4.320 -0.000 0.000 0.259 153 A C 1.195 178.712 177.584 -0.112 0.000 1.103 153 A CA 0.983 53.069 52.037 0.081 0.000 0.789 153 A CB 0.538 19.674 19.000 0.228 0.000 1.035 153 A HN 0.840 nan 8.150 nan 0.000 0.491 154 K N 1.599 121.978 120.400 -0.036 0.000 2.418 154 K HA 0.180 4.500 4.320 -0.000 0.000 0.208 154 K C -0.347 176.233 176.600 -0.032 0.000 1.261 154 K CA -0.080 56.163 56.287 -0.073 0.000 0.874 154 K CB -0.500 31.980 32.500 -0.033 0.000 1.451 154 K HN 0.492 nan 8.250 nan 0.000 0.466 155 L N 1.821 123.058 121.223 0.023 0.000 2.456 155 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 155 L C 0.492 177.403 176.870 0.068 0.000 1.189 155 L CA 0.444 55.309 54.840 0.042 0.000 0.846 155 L CB -0.331 41.763 42.059 0.058 0.000 1.111 155 L HN 0.509 nan 8.230 nan 0.000 0.475 156 A N 3.499 126.355 122.820 0.060 0.000 2.237 156 A HA -0.212 4.108 4.320 -0.000 0.000 0.281 156 A C 1.075 178.709 177.584 0.084 0.000 1.414 156 A CA 1.190 53.275 52.037 0.079 0.000 0.733 156 A CB -1.375 17.699 19.000 0.122 0.000 1.168 156 A HN 0.833 nan 8.150 nan 0.000 0.347 157 R N -0.178 120.347 120.500 0.043 0.000 2.487 157 R HA 0.470 4.809 4.340 -0.000 0.000 0.272 157 R C 0.922 177.229 176.300 0.011 0.000 0.928 157 R CA 0.375 56.504 56.100 0.047 0.000 1.077 157 R CB 0.398 30.725 30.300 0.045 0.000 1.265 157 R HN 1.175 nan 8.270 nan 0.000 0.537 158 A N 1.858 124.683 122.820 0.008 0.000 2.346 158 A HA 0.574 4.894 4.320 -0.000 0.000 0.252 158 A C 0.320 177.897 177.584 -0.011 0.000 1.089 158 A CA -0.185 51.856 52.037 0.007 0.000 0.797 158 A CB 0.187 19.205 19.000 0.030 0.000 1.047 158 A HN 0.329 nan 8.150 nan 0.000 0.494 159 A N 0.040 122.851 122.820 -0.015 0.000 2.491 159 A HA 0.485 4.805 4.320 -0.000 0.000 0.261 159 A C 1.506 179.098 177.584 0.013 0.000 1.101 159 A CA 0.588 52.604 52.037 -0.035 0.000 0.772 159 A CB -1.095 17.844 19.000 -0.102 0.000 1.043 159 A HN 2.727 nan 8.150 nan 0.000 0.501 160 G N 2.403 111.195 108.800 -0.013 0.000 2.168 160 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.257 160 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.257 160 G C 0.592 175.502 174.900 0.017 0.000 0.997 160 G CA 1.401 46.504 45.100 0.006 0.000 0.708 160 G HN 2.036 nan 8.290 nan 0.000 0.520 161 T N -2.956 111.604 114.554 0.010 0.000 2.849 161 T HA 0.793 5.143 4.350 -0.000 0.000 0.276 161 T C 0.124 174.852 174.700 0.047 0.000 0.971 161 T CA 0.523 62.642 62.100 0.031 0.000 0.949 161 T CB 2.281 71.169 68.868 0.034 0.000 1.093 161 T HN 1.827 nan 8.240 nan 0.000 0.545 162 S N -1.097 114.643 115.700 0.067 0.000 2.710 162 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 162 S C -1.823 172.827 174.600 0.082 0.000 1.029 162 S CA -0.382 57.878 58.200 0.100 0.000 0.864 162 S CB 0.371 63.633 63.200 0.104 0.000 1.103 162 S HN 1.667 nan 8.310 nan 0.000 0.460 163 A N 1.875 124.748 122.820 0.089 0.000 2.413 163 A HA 0.853 5.173 4.320 -0.000 0.000 0.307 163 A C -0.823 176.797 177.584 0.060 0.000 1.087 163 A CA -0.570 51.507 52.037 0.067 0.000 0.750 163 A CB 1.851 20.891 19.000 0.066 0.000 1.296 163 A HN 0.771 nan 8.150 nan 0.000 0.423 164 Q N -0.012 119.817 119.800 0.048 0.000 2.248 164 Q HA 0.596 4.936 4.340 -0.000 0.000 0.263 164 Q C -1.340 174.682 176.000 0.038 0.000 1.007 164 Q CA -0.771 55.057 55.803 0.041 0.000 0.877 164 Q CB 1.752 30.510 28.738 0.034 0.000 1.315 164 Q HN 0.651 nan 8.270 nan 0.000 0.454 165 I N 2.347 122.937 120.570 0.033 0.000 2.325 165 I HA 0.025 4.195 4.170 -0.000 0.000 0.291 165 I C 0.682 176.814 176.117 0.026 0.000 1.019 165 I CA 0.162 61.481 61.300 0.032 0.000 1.302 165 I CB 1.277 39.295 38.000 0.030 0.000 1.401 165 I HN 0.561 nan 8.210 nan 0.000 0.485 166 Q N 3.505 123.320 119.800 0.026 0.000 2.302 166 Q HA 0.346 4.686 4.340 -0.000 0.000 0.202 166 Q C 0.625 176.635 176.000 0.016 0.000 0.936 166 Q CA 0.645 56.459 55.803 0.020 0.000 0.886 166 Q CB 0.586 29.335 28.738 0.018 0.000 0.986 166 Q HN 0.898 nan 8.270 nan 0.000 0.487 167 G N -1.250 107.561 108.800 0.020 0.000 2.322 167 G HA2 0.451 4.411 3.960 -0.000 0.000 0.295 167 G HA3 0.451 4.411 3.960 -0.000 0.000 0.295 167 G C -1.426 173.488 174.900 0.022 0.000 1.369 167 G CA -1.041 44.068 45.100 0.016 0.000 0.821 167 G HN -0.011 nan 8.290 nan 0.000 0.536 168 R N -0.487 120.024 120.500 0.018 0.000 2.875 168 R HA 0.823 5.163 4.340 -0.000 0.000 0.251 168 R C -0.818 175.496 176.300 0.023 0.000 1.123 168 R CA -0.881 55.233 56.100 0.023 0.000 1.064 168 R CB 1.904 32.211 30.300 0.011 0.000 1.205 168 R HN 0.510 nan 8.270 nan 0.000 0.503 169 E N 0.324 120.543 120.200 0.031 0.000 2.611 169 E HA 0.145 4.495 4.350 -0.000 0.000 0.385 169 E C -0.626 175.996 176.600 0.038 0.000 1.045 169 E CA 0.372 56.789 56.400 0.027 0.000 0.712 169 E CB 0.315 30.031 29.700 0.027 0.000 1.519 169 E HN 0.898 nan 8.360 nan 0.000 0.389 170 G N 3.471 112.275 108.800 0.008 0.000 2.542 170 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.235 170 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.235 170 G C 0.291 175.151 174.900 -0.067 0.000 1.286 170 G CA 0.181 45.274 45.100 -0.012 0.000 0.904 170 G HN 0.486 nan 8.290 nan 0.000 0.577 171 D N 0.014 120.324 120.400 -0.150 0.000 2.384 171 D HA 0.215 4.855 4.640 -0.000 0.000 0.222 171 D C 0.671 176.648 176.300 -0.537 0.000 0.976 171 D CA 1.289 55.075 54.000 -0.357 0.000 0.915 171 D CB -0.039 40.517 40.800 -0.406 0.000 0.896 171 D HN 0.341 nan 8.370 nan 0.000 0.523 172 Y N -0.823 119.422 120.300 -0.092 0.000 2.528 172 Y HA 0.520 5.070 4.550 -0.000 0.000 0.335 172 Y C 0.140 176.015 175.900 -0.042 0.000 1.093 172 Y CA -1.409 56.656 58.100 -0.059 0.000 1.134 172 Y CB 1.424 39.896 38.460 0.020 0.000 1.253 172 Y HN -0.342 nan 8.280 nan 0.000 0.478 173 V N 3.228 123.257 119.914 0.192 0.000 2.864 173 V HA 0.576 4.695 4.120 -0.000 0.000 0.314 173 V C -1.005 175.146 176.094 0.094 0.000 1.073 173 V CA -0.859 61.502 62.300 0.101 0.000 0.956 173 V CB 1.670 33.535 31.823 0.070 0.000 1.023 173 V HN 0.549 nan 8.190 nan 0.000 0.435 174 I N 5.586 126.191 120.570 0.058 0.000 2.532 174 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 174 I C 0.024 176.167 176.117 0.044 0.000 1.014 174 I CA -0.114 61.212 61.300 0.042 0.000 1.340 174 I CB 1.141 39.157 38.000 0.026 0.000 1.422 174 I HN 0.475 nan 8.210 nan 0.000 0.528 175 L N 4.975 126.223 121.223 0.042 0.000 2.434 175 L HA 0.545 4.884 4.340 -0.000 0.000 0.260 175 L C -0.397 176.495 176.870 0.036 0.000 0.983 175 L CA -0.962 53.904 54.840 0.044 0.000 0.820 175 L CB 2.474 44.566 42.059 0.054 0.000 1.361 175 L HN 0.511 nan 8.230 nan 0.000 0.410 176 R N 3.014 123.536 120.500 0.036 0.000 2.287 176 R HA 0.506 4.846 4.340 -0.000 0.000 0.316 176 R C -0.904 175.418 176.300 0.036 0.000 1.050 176 R CA -0.542 55.578 56.100 0.032 0.000 0.983 176 R CB 0.491 30.808 30.300 0.028 0.000 1.140 176 R HN 0.537 nan 8.270 nan 0.000 0.528 177 L N 5.708 126.952 121.223 0.035 0.000 2.492 177 L HA 0.069 4.408 4.340 -0.000 0.000 0.280 177 L C -1.205 175.687 176.870 0.037 0.000 1.240 177 L CA -1.283 53.580 54.840 0.038 0.000 0.831 177 L CB 0.395 42.473 42.059 0.032 0.000 1.100 177 L HN 0.488 nan 8.230 nan 0.000 0.505 178 P HA -0.193 nan 4.420 nan 0.000 0.219 178 P C 1.302 178.620 177.300 0.031 0.000 1.144 178 P CA 1.444 64.567 63.100 0.038 0.000 0.806 178 P CB 0.073 31.797 31.700 0.040 0.000 0.771 179 S N -2.520 113.196 115.700 0.027 0.000 2.562 179 S HA 0.199 4.669 4.470 -0.000 0.000 0.221 179 S C 1.756 176.368 174.600 0.021 0.000 0.975 179 S CA 0.639 58.853 58.200 0.023 0.000 0.918 179 S CB -1.068 62.144 63.200 0.019 0.000 0.772 179 S HN 0.291 nan 8.310 nan 0.000 0.531 180 G N 0.857 109.671 108.800 0.023 0.000 2.199 180 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 180 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 180 G C -0.087 174.824 174.900 0.019 0.000 0.982 180 G CA 0.263 45.375 45.100 0.020 0.000 0.632 180 G HN 0.706 nan 8.290 nan 0.000 0.529 181 E N -0.036 120.175 120.200 0.019 0.000 2.438 181 E HA 0.400 4.750 4.350 -0.000 0.000 0.261 181 E C 0.039 176.651 176.600 0.020 0.000 1.103 181 E CA -0.178 56.233 56.400 0.018 0.000 0.959 181 E CB 0.166 29.876 29.700 0.017 0.000 0.958 181 E HN 0.281 nan 8.360 nan 0.000 0.447 182 L N 4.357 125.590 121.223 0.017 0.000 2.342 182 L HA 0.418 4.757 4.340 -0.000 0.000 0.276 182 L C -0.276 176.604 176.870 0.018 0.000 0.997 182 L CA -0.443 54.407 54.840 0.017 0.000 0.838 182 L CB 1.340 43.406 42.059 0.012 0.000 1.224 182 L HN 0.558 nan 8.230 nan 0.000 0.416 183 R N 3.640 124.154 120.500 0.024 0.000 2.686 183 R HA 0.434 4.774 4.340 -0.000 0.000 0.283 183 R C -1.075 175.239 176.300 0.023 0.000 0.978 183 R CA -0.860 55.256 56.100 0.027 0.000 0.897 183 R CB 1.973 32.294 30.300 0.035 0.000 1.192 183 R HN 0.428 nan 8.270 nan 0.000 0.457 184 K N 3.197 123.595 120.400 -0.004 0.000 2.310 184 K HA 0.218 4.538 4.320 -0.000 0.000 0.290 184 K C -0.449 176.135 176.600 -0.027 0.000 1.077 184 K CA -0.404 55.861 56.287 -0.037 0.000 0.922 184 K CB 1.425 33.811 32.500 -0.190 0.000 1.057 184 K HN 0.288 nan 8.250 nan 0.000 0.479 185 V N 1.898 121.879 119.914 0.111 0.000 2.966 185 V HA 0.126 4.246 4.120 -0.000 0.000 0.317 185 V C 0.238 176.689 176.094 0.595 0.000 1.070 185 V CA -0.959 61.479 62.300 0.229 0.000 1.008 185 V CB 1.193 33.123 31.823 0.179 0.000 1.070 185 V HN 0.691 nan 8.190 nan 0.000 0.457 186 H N 0.888 120.293 119.070 0.558 0.000 2.771 186 H HA 0.315 4.871 4.556 -0.000 0.000 0.364 186 H C 1.194 176.620 175.328 0.163 0.000 1.133 186 H CA 0.995 57.302 56.048 0.431 0.000 1.423 186 H CB 1.381 31.282 29.762 0.232 0.000 1.425 186 H HN 0.689 nan 8.280 nan 0.000 0.606 187 G N 2.386 110.803 108.800 -0.638 0.000 2.402 187 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 187 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 187 G C 1.032 175.822 174.900 -0.183 0.000 1.162 187 G CA 0.249 45.142 45.100 -0.345 0.000 0.777 187 G HN 0.658 nan 8.290 nan 0.000 0.539 188 E N -0.177 119.968 120.200 -0.092 0.000 2.516 188 E HA 0.002 4.352 4.350 -0.000 0.000 0.199 188 E C 0.358 177.032 176.600 0.123 0.000 1.069 188 E CA -0.131 56.312 56.400 0.072 0.000 0.876 188 E CB -0.374 29.441 29.700 0.192 0.000 0.843 188 E HN 0.202 nan 8.360 nan 0.000 0.530 189 C N 1.697 121.090 119.300 0.156 0.000 2.629 189 C HA 0.109 4.569 4.460 -0.000 0.000 0.410 189 C C 0.654 175.739 174.990 0.158 0.000 1.339 189 C CA -0.560 58.571 59.018 0.187 0.000 1.810 189 C CB -1.255 26.604 27.740 0.198 0.000 2.549 189 C HN 0.202 nan 8.230 nan 0.000 0.589 190 Y N 1.530 121.896 120.300 0.110 0.000 2.314 190 Y HA 0.465 5.015 4.550 -0.001 0.000 0.334 190 Y C 0.608 176.587 175.900 0.130 0.000 1.266 190 Y CA 0.366 58.545 58.100 0.133 0.000 1.391 190 Y CB 0.719 39.331 38.460 0.254 0.000 1.306 190 Y HN 0.767 nan 8.280 nan 0.000 0.558 191 A N 1.532 124.462 122.820 0.184 0.000 2.485 191 A HA 0.418 4.738 4.320 -0.000 0.000 0.285 191 A C -0.408 177.189 177.584 0.021 0.000 1.045 191 A CA -0.556 51.544 52.037 0.106 0.000 0.792 191 A CB 0.261 19.292 19.000 0.051 0.000 1.307 191 A HN 0.695 nan 8.150 nan 0.000 0.406 192 T N 0.395 114.921 114.554 -0.045 0.000 2.926 192 T HA 0.425 4.775 4.350 -0.000 0.000 0.307 192 T C 0.202 174.667 174.700 -0.392 0.000 1.059 192 T CA -0.058 61.930 62.100 -0.186 0.000 1.122 192 T CB 0.614 69.391 68.868 -0.152 0.000 0.972 192 T HN 1.105 nan 8.240 nan 0.000 0.545 193 V N 4.884 124.672 119.914 -0.211 0.000 2.649 193 V HA 0.625 4.745 4.120 -0.000 0.000 0.292 193 V C 1.237 177.289 176.094 -0.071 0.000 1.055 193 V CA 1.370 63.598 62.300 -0.120 0.000 1.023 193 V CB 0.237 32.042 31.823 -0.030 0.000 0.992 193 V HN 1.605 nan 8.190 nan 0.000 0.480 194 G N 4.209 113.015 108.800 0.009 0.000 2.587 194 G HA2 0.301 4.260 3.960 -0.000 0.000 0.212 194 G HA3 0.301 4.260 3.960 -0.000 0.000 0.212 194 G C -0.298 174.759 174.900 0.263 0.000 1.327 194 G CA -0.022 45.145 45.100 0.112 0.000 0.898 194 G HN 1.761 nan 8.290 nan 0.000 0.551 195 A N -1.463 121.511 122.820 0.258 0.000 2.387 195 A HA 0.902 5.222 4.320 -0.000 0.000 0.303 195 A C 0.251 177.875 177.584 0.066 0.000 1.145 195 A CA 0.168 52.334 52.037 0.215 0.000 0.801 195 A CB 1.608 20.672 19.000 0.107 0.000 1.342 195 A HN 1.952 nan 8.150 nan 0.000 0.440 196 V N 0.990 120.844 119.914 -0.099 0.000 2.811 196 V HA 0.412 4.531 4.120 -0.000 0.000 0.302 196 V C 1.487 177.517 176.094 -0.107 0.000 1.063 196 V CA 0.288 62.438 62.300 -0.251 0.000 1.088 196 V CB 0.865 32.547 31.823 -0.233 0.000 0.982 196 V HN 1.167 nan 8.190 nan 0.000 0.485 197 G N 2.114 110.848 108.800 -0.109 0.000 2.699 197 G HA2 0.116 4.076 3.960 -0.000 0.000 0.246 197 G HA3 0.116 4.076 3.960 -0.000 0.000 0.246 197 G C 0.385 175.266 174.900 -0.033 0.000 1.219 197 G CA 0.345 45.416 45.100 -0.048 0.000 0.866 197 G HN 1.221 nan 8.290 nan 0.000 0.572 198 N N -1.377 117.319 118.700 -0.007 0.000 2.671 198 N HA -0.165 4.575 4.740 -0.000 0.000 0.261 198 N C 1.129 176.656 175.510 0.029 0.000 1.053 198 N CA 0.342 53.398 53.050 0.009 0.000 0.732 198 N CB -0.757 37.724 38.487 -0.010 0.000 0.887 198 N HN 0.781 nan 8.380 nan 0.000 0.546 199 A N 0.573 123.413 122.820 0.034 0.000 2.218 199 A HA -0.024 4.295 4.320 -0.000 0.000 0.209 199 A C 1.574 179.199 177.584 0.069 0.000 1.168 199 A CA 0.714 52.781 52.037 0.049 0.000 0.804 199 A CB 0.133 19.153 19.000 0.033 0.000 0.834 199 A HN 0.604 nan 8.150 nan 0.000 0.482 200 D N -0.855 119.583 120.400 0.064 0.000 2.392 200 D HA -0.122 4.518 4.640 -0.000 0.000 0.228 200 D C 1.436 177.788 176.300 0.087 0.000 1.003 200 D CA 0.586 54.618 54.000 0.053 0.000 0.917 200 D CB -0.166 40.651 40.800 0.028 0.000 0.890 200 D HN 0.634 nan 8.370 nan 0.000 0.532 201 H N 1.952 121.025 119.070 0.006 0.000 2.319 201 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 201 H C 1.821 177.160 175.328 0.017 0.000 1.092 201 H CA 2.251 58.308 56.048 0.016 0.000 1.302 201 H CB 0.077 29.852 29.762 0.022 0.000 1.373 201 H HN 0.153 nan 8.280 nan 0.000 0.497 202 K N -0.434 119.916 120.400 -0.083 0.000 2.360 202 K HA -0.099 4.220 4.320 -0.000 0.000 0.201 202 K C 0.836 177.355 176.600 -0.135 0.000 1.046 202 K CA 1.540 57.725 56.287 -0.170 0.000 0.940 202 K CB 0.040 32.502 32.500 -0.063 0.000 0.748 202 K HN 0.261 nan 8.250 nan 0.000 0.465 203 N N 1.107 119.759 118.700 -0.080 0.000 2.322 203 N HA 0.090 4.830 4.740 -0.000 0.000 0.194 203 N C 0.075 175.564 175.510 -0.034 0.000 1.126 203 N CA -0.043 52.981 53.050 -0.045 0.000 0.845 203 N CB -0.151 38.326 38.487 -0.017 0.000 0.976 203 N HN 0.263 nan 8.380 nan 0.000 0.475 204 I N -1.246 119.290 120.570 -0.057 0.000 2.882 204 I HA 0.249 4.418 4.170 -0.000 0.000 0.286 204 I C 0.465 176.568 176.117 -0.023 0.000 1.139 204 I CA -0.974 60.318 61.300 -0.014 0.000 1.379 204 I CB 0.297 38.303 38.000 0.010 0.000 1.410 204 I HN -0.329 nan 8.210 nan 0.000 0.594 205 V N 5.128 125.051 119.914 0.014 0.000 2.532 205 V HA 0.274 4.394 4.120 -0.000 0.000 0.294 205 V C 0.669 176.767 176.094 0.007 0.000 1.036 205 V CA -0.494 61.807 62.300 0.001 0.000 0.876 205 V CB 1.709 33.544 31.823 0.020 0.000 1.012 205 V HN 0.832 nan 8.190 nan 0.000 0.432 206 L N 4.629 125.836 121.223 -0.026 0.000 2.012 206 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 206 L C 2.104 178.934 176.870 -0.066 0.000 1.073 206 L CA 2.146 56.957 54.840 -0.048 0.000 0.748 206 L CB -0.586 41.425 42.059 -0.080 0.000 0.891 206 L HN 0.998 nan 8.230 nan 0.000 0.431 207 G N 0.259 109.027 108.800 -0.053 0.000 2.812 207 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.219 207 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.219 207 G C 0.409 175.273 174.900 -0.060 0.000 1.275 207 G CA 0.491 45.580 45.100 -0.019 0.000 0.769 207 G HN 0.501 nan 8.290 nan 0.000 0.527 208 K N -0.174 120.142 120.400 -0.139 0.000 2.346 208 K HA 0.914 5.234 4.320 -0.000 0.000 0.238 208 K C 1.357 177.834 176.600 -0.204 0.000 1.039 208 K CA 0.098 56.288 56.287 -0.161 0.000 0.861 208 K CB 1.673 34.053 32.500 -0.199 0.000 1.278 208 K HN 0.731 nan 8.250 nan 0.000 0.460 209 A N 0.800 123.512 122.820 -0.179 0.000 1.897 209 A HA 0.005 4.324 4.320 -0.000 0.000 0.215 209 A C 2.111 179.544 177.584 -0.253 0.000 1.181 209 A CA 1.727 53.661 52.037 -0.172 0.000 0.620 209 A CB -1.551 17.379 19.000 -0.117 0.000 0.821 209 A HN 0.914 nan 8.150 nan 0.000 0.443 210 G N -0.636 107.968 108.800 -0.326 0.000 2.422 210 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 210 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 210 G C 1.705 175.996 174.900 -1.016 0.000 1.146 210 G CA 1.075 45.895 45.100 -0.468 0.000 0.769 210 G HN 0.537 nan 8.290 nan 0.000 0.547 211 R N 0.129 119.966 120.500 -1.105 0.000 2.127 211 R HA -0.020 4.320 4.340 -0.000 0.000 0.238 211 R C 2.711 178.716 176.300 -0.492 0.000 1.134 211 R CA 1.433 56.809 56.100 -1.207 0.000 0.975 211 R CB -0.299 29.595 30.300 -0.677 0.000 0.865 211 R HN 0.313 nan 8.270 nan 0.000 0.447 212 S N -0.198 115.312 115.700 -0.318 0.000 2.423 212 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 212 S C 1.648 176.213 174.600 -0.059 0.000 1.014 212 S CA 0.752 58.876 58.200 -0.127 0.000 0.965 212 S CB -0.010 63.127 63.200 -0.105 0.000 0.785 212 S HN 0.336 nan 8.310 nan 0.000 0.495 213 R N -0.169 120.256 120.500 -0.124 0.000 2.093 213 R HA -0.022 4.318 4.340 -0.000 0.000 0.224 213 R C 1.908 178.326 176.300 0.197 0.000 1.101 213 R CA 0.962 57.075 56.100 0.022 0.000 0.979 213 R CB -0.431 29.874 30.300 0.009 0.000 0.877 213 R HN 0.480 nan 8.270 nan 0.000 0.441 214 W N 1.453 122.797 121.300 0.073 0.000 2.342 214 W HA -0.066 4.594 4.660 -0.000 0.000 0.297 214 W C 1.813 178.399 176.519 0.111 0.000 1.213 214 W CA 0.417 57.822 57.345 0.101 0.000 1.251 214 W CB -0.852 28.668 29.460 0.101 0.000 1.136 214 W HN 0.032 nan 8.180 nan 0.000 0.526 215 L N 0.512 121.912 121.223 0.295 0.000 2.675 215 L HA 0.095 4.435 4.340 -0.000 0.000 0.238 215 L C 1.896 178.868 176.870 0.171 0.000 1.155 215 L CA 0.940 55.907 54.840 0.212 0.000 0.881 215 L CB -1.295 40.855 42.059 0.153 0.000 1.008 215 L HN 0.268 nan 8.230 nan 0.000 0.443 216 G N 1.261 110.167 108.800 0.177 0.000 2.175 216 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.265 216 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.265 216 G C 0.326 175.295 174.900 0.115 0.000 0.979 216 G CA 0.274 45.458 45.100 0.140 0.000 0.663 216 G HN 0.580 nan 8.290 nan 0.000 0.533 217 R N 0.437 121.000 120.500 0.105 0.000 2.254 217 R HA 0.680 5.020 4.340 -0.000 0.000 0.318 217 R C 0.491 176.841 176.300 0.084 0.000 1.031 217 R CA -0.803 55.355 56.100 0.098 0.000 0.905 217 R CB 1.238 31.587 30.300 0.083 0.000 1.050 217 R HN 0.274 nan 8.270 nan 0.000 0.456 218 R N 2.629 123.197 120.500 0.113 0.000 2.553 218 R HA 0.377 4.717 4.340 -0.000 0.000 0.263 218 R C -2.081 174.260 176.300 0.068 0.000 1.066 218 R CA -2.027 54.135 56.100 0.104 0.000 1.135 218 R CB 0.230 30.620 30.300 0.149 0.000 1.148 218 R HN 0.508 nan 8.270 nan 0.000 0.558 219 P HA -0.057 nan 4.420 nan 0.000 0.268 219 P C -1.038 176.172 177.300 -0.150 0.000 1.208 219 P CA 0.464 63.543 63.100 -0.034 0.000 0.777 219 P CB 0.490 32.186 31.700 -0.007 0.000 0.875 220 H N 0.205 118.975 119.070 -0.501 0.000 2.744 220 H HA 0.498 5.054 4.556 -0.000 0.000 0.339 220 H C -0.964 174.000 175.328 -0.607 0.000 1.004 220 H CA -1.142 54.216 56.048 -1.151 0.000 1.257 220 H CB 1.578 30.745 29.762 -0.992 0.000 1.552 220 H HN 0.268 nan 8.280 nan 0.000 0.522 221 V N 4.677 124.520 119.914 -0.119 0.000 2.483 221 V HA 0.529 4.648 4.120 -0.000 0.000 0.295 221 V C -0.031 176.087 176.094 0.039 0.000 1.035 221 V CA -0.859 61.448 62.300 0.011 0.000 0.896 221 V CB 1.395 33.242 31.823 0.041 0.000 0.986 221 V HN 0.846 nan 8.190 nan 0.000 0.447 222 R N 3.813 124.293 120.500 -0.034 0.000 2.734 222 R HA 0.258 4.598 4.340 -0.000 0.000 0.266 222 R C 1.519 177.771 176.300 -0.081 0.000 1.044 222 R CA 0.354 56.423 56.100 -0.052 0.000 1.128 222 R CB 0.356 30.632 30.300 -0.040 0.000 1.010 222 R HN 0.990 nan 8.270 nan 0.000 0.461 223 G N 1.077 109.816 108.800 -0.102 0.000 2.434 223 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.214 223 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.214 223 G C 1.478 176.485 174.900 0.177 0.000 1.202 223 G CA 0.786 45.770 45.100 -0.193 0.000 0.788 223 G HN 0.691 nan 8.290 nan 0.000 0.539 224 A N 1.423 124.378 122.820 0.224 0.000 1.935 224 A HA -0.160 4.160 4.320 -0.000 0.000 0.224 224 A C 2.786 180.413 177.584 0.073 0.000 1.324 224 A CA 3.386 55.501 52.037 0.130 0.000 0.686 224 A CB -1.193 17.845 19.000 0.063 0.000 0.837 224 A HN 1.212 nan 8.150 nan 0.000 0.481 225 A N -1.277 121.564 122.820 0.035 0.000 2.070 225 A HA 0.151 4.471 4.320 -0.000 0.000 0.220 225 A C 1.544 179.139 177.584 0.018 0.000 1.159 225 A CA 1.509 53.554 52.037 0.014 0.000 0.656 225 A CB -0.475 18.523 19.000 -0.004 0.000 0.800 225 A HN 0.676 nan 8.150 nan 0.000 0.453 226 M N -1.044 118.573 119.600 0.028 0.000 2.082 226 M HA 0.274 4.753 4.480 -0.000 0.000 0.218 226 M C 0.105 176.427 176.300 0.038 0.000 1.175 226 M CA -0.229 55.086 55.300 0.025 0.000 0.985 226 M CB 0.155 32.761 32.600 0.010 0.000 1.250 226 M HN 0.148 nan 8.290 nan 0.000 0.547 227 N N -0.504 118.213 118.700 0.027 0.000 2.402 227 N HA 0.311 5.051 4.740 -0.000 0.000 0.294 227 N C -2.239 173.278 175.510 0.013 0.000 1.203 227 N CA -1.603 51.458 53.050 0.018 0.000 0.838 227 N CB 1.813 40.303 38.487 0.006 0.000 1.306 227 N HN 0.191 nan 8.380 nan 0.000 0.510 228 P HA -0.163 nan 4.420 nan 0.000 0.216 228 P C 1.403 178.691 177.300 -0.019 0.000 1.150 228 P CA 1.141 64.234 63.100 -0.012 0.000 0.843 228 P CB 0.170 31.863 31.700 -0.013 0.000 0.787 229 V N -0.692 119.214 119.914 -0.013 0.000 2.392 229 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 229 V C 1.766 177.846 176.094 -0.024 0.000 1.059 229 V CA 2.222 64.512 62.300 -0.017 0.000 1.051 229 V CB -1.347 30.469 31.823 -0.012 0.000 0.658 229 V HN 0.112 nan 8.190 nan 0.000 0.455 230 D N -1.681 118.710 120.400 -0.015 0.000 2.216 230 D HA 0.092 4.731 4.640 -0.000 0.000 0.208 230 D C 0.839 177.139 176.300 -0.000 0.000 0.960 230 D CA 1.050 55.039 54.000 -0.018 0.000 0.861 230 D CB 0.199 40.993 40.800 -0.009 0.000 0.985 230 D HN 0.644 nan 8.370 nan 0.000 0.493 231 H N -0.811 118.176 119.070 -0.139 0.000 3.151 231 H HA 0.052 4.607 4.556 -0.000 0.000 0.333 231 H C -2.233 173.004 175.328 -0.151 0.000 1.093 231 H CA -1.015 54.910 56.048 -0.206 0.000 1.342 231 H CB 2.528 32.158 29.762 -0.219 0.000 1.983 231 H HN -0.287 nan 8.280 nan 0.000 0.503 232 P HA -0.203 nan 4.420 nan 0.000 0.218 232 P C 0.408 177.574 177.300 -0.225 0.000 1.152 232 P CA 1.304 64.133 63.100 -0.452 0.000 0.857 232 P CB 0.024 31.415 31.700 -0.514 0.000 0.787 233 H N -0.251 118.504 119.070 -0.524 0.000 3.332 233 H HA 0.311 4.867 4.556 -0.000 0.000 0.235 233 H C 1.747 177.076 175.328 0.002 0.000 1.633 233 H CA 0.105 56.082 56.048 -0.117 0.000 1.288 233 H CB -1.435 28.369 29.762 0.069 0.000 1.547 233 H HN 0.198 nan 8.280 nan 0.000 0.622 234 G N -0.548 108.290 108.800 0.064 0.000 3.126 234 G HA2 0.005 3.965 3.960 -0.000 0.000 0.224 234 G HA3 0.005 3.965 3.960 -0.000 0.000 0.224 234 G C 1.791 176.709 174.900 0.029 0.000 1.142 234 G CA 0.268 45.400 45.100 0.053 0.000 0.759 234 G HN 0.542 nan 8.290 nan 0.000 0.550 235 G N 0.845 109.656 108.800 0.018 0.000 2.479 235 G HA2 0.158 4.117 3.960 -0.000 0.000 0.220 235 G HA3 0.158 4.117 3.960 -0.000 0.000 0.220 235 G C 1.738 176.641 174.900 0.004 0.000 1.115 235 G CA 0.848 45.950 45.100 0.003 0.000 0.757 235 G HN 1.203 nan 8.290 nan 0.000 0.560 236 G N 0.161 108.969 108.800 0.013 0.000 2.418 236 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.259 236 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.259 236 G C 0.871 175.772 174.900 0.001 0.000 0.989 236 G CA 0.868 45.974 45.100 0.010 0.000 0.646 236 G HN 0.496 nan 8.290 nan 0.000 0.570 237 E N 2.026 122.224 120.200 -0.003 0.000 3.400 237 E HA 0.365 4.715 4.350 -0.000 0.000 0.290 237 E C 1.213 177.808 176.600 -0.008 0.000 1.464 237 E CA 1.038 57.434 56.400 -0.006 0.000 1.555 237 E CB -1.299 28.397 29.700 -0.007 0.000 1.262 237 E HN 1.607 nan 8.360 nan 0.000 0.452 238 G N 2.331 111.127 108.800 -0.008 0.000 3.153 238 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.686 238 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.686 238 G C -0.294 174.599 174.900 -0.012 0.000 0.995 238 G CA -0.725 44.369 45.100 -0.010 0.000 0.783 238 G HN 0.344 nan 8.290 nan 0.000 0.551 239 R N -0.175 120.317 120.500 -0.013 0.000 2.652 239 R HA 0.167 4.507 4.340 -0.000 0.000 0.266 239 R C 0.786 177.074 176.300 -0.020 0.000 0.866 239 R CA 1.745 57.836 56.100 -0.016 0.000 1.107 239 R CB -0.435 29.854 30.300 -0.019 0.000 0.884 239 R HN 1.880 nan 8.270 nan 0.000 0.421 240 A N 5.513 128.319 122.820 -0.024 0.000 2.556 240 A HA 0.704 5.024 4.320 -0.000 0.000 0.294 240 A C -2.398 175.155 177.584 -0.052 0.000 1.091 240 A CA -1.322 50.695 52.037 -0.032 0.000 0.704 240 A CB 1.418 20.402 19.000 -0.026 0.000 1.300 240 A HN 0.453 nan 8.150 nan 0.000 0.406 241 P HA 0.465 nan 4.420 nan 0.000 0.275 241 P C -0.733 176.492 177.300 -0.125 0.000 1.228 241 P CA -0.532 62.519 63.100 -0.081 0.000 0.786 241 P CB 0.408 32.071 31.700 -0.061 0.000 0.927 242 R N 1.147 121.531 120.500 -0.193 0.000 2.585 242 R HA 0.138 4.478 4.340 -0.000 0.000 0.275 242 R C 1.515 177.712 176.300 -0.172 0.000 1.018 242 R CA 0.197 56.103 56.100 -0.323 0.000 1.072 242 R CB -0.925 29.139 30.300 -0.393 0.000 0.953 242 R HN 0.738 nan 8.270 nan 0.000 0.419 243 G N 1.844 110.566 108.800 -0.130 0.000 2.920 243 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.208 243 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.208 243 G C 0.082 174.953 174.900 -0.047 0.000 1.159 243 G CA 0.151 45.210 45.100 -0.068 0.000 0.784 243 G HN 0.601 nan 8.290 nan 0.000 0.535 244 R N -2.436 118.033 120.500 -0.052 0.000 2.789 244 R HA 0.468 4.808 4.340 -0.000 0.000 0.279 244 R C -3.514 172.783 176.300 -0.005 0.000 1.010 244 R CA -1.651 54.438 56.100 -0.018 0.000 0.855 244 R CB -0.580 29.717 30.300 -0.005 0.000 1.312 244 R HN -0.218 nan 8.270 nan 0.000 0.479 245 P HA 0.290 nan 4.420 nan 0.000 0.276 245 P C -2.445 174.903 177.300 0.080 0.000 1.243 245 P CA -1.240 61.884 63.100 0.040 0.000 0.768 245 P CB 0.147 31.876 31.700 0.048 0.000 0.856 246 P HA 0.130 nan 4.420 nan 0.000 0.261 246 P C -0.594 176.843 177.300 0.228 0.000 1.183 246 P CA 0.682 63.925 63.100 0.239 0.000 0.761 246 P CB 0.339 32.139 31.700 0.168 0.000 0.785 247 A N 2.881 125.803 122.820 0.169 0.000 2.387 247 A HA 0.712 5.032 4.320 -0.000 0.000 0.303 247 A C 0.053 177.365 177.584 -0.455 0.000 1.145 247 A CA -0.439 51.493 52.037 -0.175 0.000 0.801 247 A CB 0.923 19.808 19.000 -0.191 0.000 1.342 247 A HN 0.506 nan 8.150 nan 0.000 0.440 248 S N 0.134 115.437 115.700 -0.661 0.000 2.614 248 S HA 0.383 4.853 4.470 -0.000 0.000 0.265 248 S C -2.063 172.080 174.600 -0.761 0.000 1.303 248 S CA -0.775 56.911 58.200 -0.856 0.000 1.000 248 S CB 0.425 62.560 63.200 -1.776 0.000 0.935 248 S HN 0.356 nan 8.310 nan 0.000 0.551 249 P HA -0.089 nan 4.420 nan 0.000 0.221 249 P C 0.496 177.175 177.300 -1.035 0.000 1.141 249 P CA 1.334 63.913 63.100 -0.869 0.000 0.794 249 P CB -0.023 30.754 31.700 -1.539 0.000 0.764 250 W N -2.362 118.735 121.300 -0.339 0.000 3.220 250 W HA 0.424 5.083 4.660 -0.001 0.000 0.328 250 W C 1.122 177.488 176.519 -0.255 0.000 1.205 250 W CA 0.572 57.775 57.345 -0.235 0.000 1.773 250 W CB -0.631 28.763 29.460 -0.110 0.000 1.086 250 W HN 0.100 nan 8.180 nan 0.000 0.622 251 G N 1.020 109.633 108.800 -0.311 0.000 2.136 251 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 251 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 251 G C 0.058 174.934 174.900 -0.040 0.000 0.989 251 G CA -0.033 44.949 45.100 -0.197 0.000 0.682 251 G HN 0.280 nan 8.290 nan 0.000 0.522 252 W N 0.581 121.959 121.300 0.130 0.000 2.313 252 W HA 0.690 5.349 4.660 -0.001 0.000 0.328 252 W C 0.289 176.863 176.519 0.091 0.000 1.197 252 W CA -1.253 56.155 57.345 0.105 0.000 1.235 252 W CB 0.403 29.932 29.460 0.115 0.000 1.158 252 W HN 0.188 nan 8.180 nan 0.000 0.578 253 Q N 1.539 121.589 119.800 0.416 0.000 2.311 253 Q HA -0.000 4.339 4.340 -0.000 0.000 0.272 253 Q C 0.827 177.090 176.000 0.438 0.000 1.012 253 Q CA 0.505 56.487 55.803 0.299 0.000 0.891 253 Q CB 1.241 30.098 28.738 0.198 0.000 1.201 253 Q HN 0.593 nan 8.270 nan 0.000 0.391 254 T N 0.756 115.504 114.554 0.323 0.000 3.044 254 T HA 0.045 4.395 4.350 -0.000 0.000 0.260 254 T C 1.242 176.078 174.700 0.226 0.000 1.019 254 T CA -0.081 62.242 62.100 0.371 0.000 0.921 254 T CB 0.248 69.300 68.868 0.307 0.000 1.053 254 T HN 0.634 nan 8.240 nan 0.000 0.533 255 K N -0.054 120.450 120.400 0.172 0.000 2.288 255 K HA 0.244 4.563 4.320 -0.000 0.000 0.201 255 K C 1.662 178.321 176.600 0.097 0.000 1.048 255 K CA 1.391 57.748 56.287 0.118 0.000 0.956 255 K CB -0.013 32.544 32.500 0.095 0.000 0.746 255 K HN 0.314 nan 8.250 nan 0.000 0.461 256 G N 0.954 109.816 108.800 0.104 0.000 4.474 256 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.202 256 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.202 256 G C -0.317 174.624 174.900 0.068 0.000 0.708 256 G CA -0.523 44.624 45.100 0.077 0.000 0.806 256 G HN 0.154 nan 8.290 nan 0.000 0.508 257 L N 2.357 123.631 121.223 0.084 0.000 2.706 257 L HA 0.209 4.549 4.340 -0.000 0.000 0.282 257 L C 0.348 177.234 176.870 0.026 0.000 1.219 257 L CA 0.323 55.201 54.840 0.063 0.000 0.935 257 L CB 0.348 42.466 42.059 0.098 0.000 1.204 257 L HN -0.002 nan 8.230 nan 0.000 0.491 258 K N 3.086 123.488 120.400 0.004 0.000 2.218 258 K HA 0.247 4.567 4.320 -0.000 0.000 0.276 258 K C -0.170 176.398 176.600 -0.054 0.000 1.022 258 K CA -0.194 56.081 56.287 -0.020 0.000 0.946 258 K CB 1.193 33.686 32.500 -0.012 0.000 1.000 258 K HN 0.660 nan 8.250 nan 0.000 0.468 259 T N 1.819 116.324 114.554 -0.082 0.000 2.985 259 T HA 0.359 4.709 4.350 -0.000 0.000 0.315 259 T C -0.157 174.486 174.700 -0.095 0.000 1.001 259 T CA -0.688 61.341 62.100 -0.119 0.000 1.016 259 T CB 0.612 69.353 68.868 -0.212 0.000 0.993 259 T HN 0.779 nan 8.240 nan 0.000 0.454 260 R N 2.903 123.358 120.500 -0.074 0.000 2.424 260 R HA 0.187 4.527 4.340 -0.000 0.000 0.300 260 R C -0.699 175.571 176.300 -0.050 0.000 0.730 260 R CA -0.162 55.902 56.100 -0.060 0.000 0.969 260 R CB 0.052 30.326 30.300 -0.043 0.000 1.669 260 R HN 0.849 nan 8.270 nan 0.000 0.500 261 K N 1.384 121.753 120.400 -0.052 0.000 6.739 261 K HA -0.203 4.117 4.320 -0.000 0.000 0.734 261 K C 0.040 176.623 176.600 -0.029 0.000 2.222 261 K CA 0.587 56.849 56.287 -0.042 0.000 1.670 261 K CB 0.117 32.590 32.500 -0.045 0.000 1.867 261 K HN 0.328 nan 8.250 nan 0.000 0.308 262 R N 3.082 123.569 120.500 -0.022 0.000 2.062 262 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 262 R C 1.183 177.478 176.300 -0.008 0.000 1.136 262 R CA 1.998 58.090 56.100 -0.013 0.000 0.948 262 R CB -0.181 30.114 30.300 -0.009 0.000 0.845 262 R HN 0.611 nan 8.270 nan 0.000 0.430 263 R N 1.831 122.325 120.500 -0.010 0.000 2.391 263 R HA 0.054 4.394 4.340 -0.000 0.000 0.225 263 R C 0.196 176.491 176.300 -0.008 0.000 1.079 263 R CA 0.110 56.207 56.100 -0.005 0.000 1.147 263 R CB -0.269 30.027 30.300 -0.006 0.000 1.103 263 R HN 0.093 nan 8.270 nan 0.000 0.499 264 K N 2.710 123.102 120.400 -0.013 0.000 2.401 264 K HA 0.052 4.371 4.320 -0.000 0.000 0.278 264 K C -1.389 175.205 176.600 -0.010 0.000 1.018 264 K CA -1.439 54.836 56.287 -0.021 0.000 0.981 264 K CB 0.841 33.324 32.500 -0.029 0.000 0.933 264 K HN -0.135 nan 8.250 nan 0.000 0.477 265 P HA -0.055 nan 4.420 nan 0.000 0.220 265 P C 0.655 177.920 177.300 -0.059 0.000 1.152 265 P CA 0.828 63.919 63.100 -0.014 0.000 0.812 265 P CB 0.259 31.934 31.700 -0.041 0.000 0.792 266 S N 0.042 115.673 115.700 -0.115 0.000 2.484 266 S HA -0.112 4.358 4.470 -0.000 0.000 0.250 266 S C 2.015 176.607 174.600 -0.013 0.000 0.995 266 S CA 1.160 59.265 58.200 -0.159 0.000 0.967 266 S CB -0.743 62.387 63.200 -0.116 0.000 0.752 266 S HN 0.261 nan 8.310 nan 0.000 0.517 267 S N 1.976 117.703 115.700 0.044 0.000 2.349 267 S HA -0.156 4.314 4.470 -0.000 0.000 0.216 267 S C 1.626 176.321 174.600 0.158 0.000 1.033 267 S CA 1.431 59.677 58.200 0.076 0.000 1.021 267 S CB -0.315 62.914 63.200 0.048 0.000 0.968 267 S HN 0.734 nan 8.310 nan 0.000 0.426 268 R N 1.048 121.680 120.500 0.221 0.000 2.400 268 R HA 0.056 4.395 4.340 -0.000 0.000 0.207 268 R C -0.133 176.215 176.300 0.080 0.000 1.192 268 R CA 0.963 57.148 56.100 0.142 0.000 1.181 268 R CB -1.090 29.252 30.300 0.070 0.000 0.947 268 R HN 0.298 nan 8.270 nan 0.000 0.479 269 F N -0.273 119.625 119.950 -0.086 0.000 2.729 269 F HA 0.355 4.882 4.527 -0.000 0.000 0.315 269 F C 0.016 175.754 175.800 -0.103 0.000 1.102 269 F CA -1.499 56.419 58.000 -0.137 0.000 1.204 269 F CB 0.216 39.098 39.000 -0.196 0.000 1.052 269 F HN 0.029 nan 8.300 nan 0.000 0.551 270 I N -1.177 119.447 120.570 0.091 0.000 3.237 270 I HA 0.674 4.844 4.170 -0.000 0.000 0.308 270 I C -0.176 175.950 176.117 0.014 0.000 1.093 270 I CA -2.187 59.138 61.300 0.043 0.000 1.001 270 I CB 1.414 39.436 38.000 0.037 0.000 1.245 270 I HN 0.075 nan 8.210 nan 0.000 0.485 271 I N -0.697 119.879 120.570 0.011 0.000 2.739 271 I HA 0.791 4.960 4.170 -0.000 0.000 0.289 271 I C -0.579 175.542 176.117 0.006 0.000 1.721 271 I CA -0.193 61.110 61.300 0.004 0.000 0.770 271 I CB -0.115 37.883 38.000 -0.003 0.000 1.821 271 I HN 1.024 nan 8.210 nan 0.000 0.536 272 A N 0.000 122.825 122.820 0.008 0.000 2.254 272 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 272 A CA 0.000 52.042 52.037 0.009 0.000 0.836 272 A CB 0.000 19.007 19.000 0.011 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486