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 3c8n_1_C DATA FIRST_RESID 3 DATA SEQUENCE ELKLGYKASA EQFAPRELVE LAVAAEAHGX DSATVSDHFQ PWRHQGGHAP DATA SEQUENCE FSLSWXTAVG ERTNRLLLGT SVLTPTFRYN PAVIAQAFAT XGCLYPNRVF DATA SEQUENCE LGVGTGEALN EIATGYEGAW PEFKERFARL RESVGLXRQL WSGDRVDFDG DATA SEQUENCE DYYRLKGASI YDVPDGGVPV YIAAGGPAVA KYAGRAGDGF ICTSGKGEEL DATA SEQUENCE YTEKLXPAVR EGAAAADRSV DGIDKXIEIK ISYDPDPELA XNNTRFWAPL DATA SEQUENCE SLTAEQKHSI DDPIEXEKAA DALPIEQIAK RWIVASDPDE AVEKVGQYVT DATA SEQUENCE WGLNHLVFHA PGHDQRRFLE LFQSDLAPRL RR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.592 176.600 -0.014 0.000 1.382 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 4 L N 2.173 123.395 121.223 -0.002 0.000 2.562 4 L HA 0.432 4.772 4.340 -0.000 0.000 0.271 4 L C -0.018 176.836 176.870 -0.027 0.000 1.167 4 L CA 0.626 55.469 54.840 0.005 0.000 0.917 4 L CB -0.030 42.047 42.059 0.031 0.000 1.187 4 L HN 0.595 nan 8.230 nan 0.000 0.482 5 K N 5.736 126.082 120.400 -0.089 0.000 2.259 5 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 5 K C -1.333 175.289 176.600 0.036 0.000 0.936 5 K CA -0.637 55.556 56.287 -0.155 0.000 0.810 5 K CB 1.789 33.914 32.500 -0.625 0.000 1.143 5 K HN 0.492 nan 8.250 nan 0.000 0.427 6 L N 1.904 123.225 121.223 0.163 0.000 2.325 6 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 6 L C 0.222 177.291 176.870 0.332 0.000 1.004 6 L CA -0.753 54.317 54.840 0.382 0.000 0.823 6 L CB 1.711 44.095 42.059 0.542 0.000 1.236 6 L HN 0.769 nan 8.230 nan 0.000 0.415 7 G N 1.277 110.280 108.800 0.338 0.000 2.730 7 G HA2 0.564 4.524 3.960 -0.000 0.000 0.289 7 G HA3 0.564 4.524 3.960 -0.000 0.000 0.289 7 G C -2.432 172.644 174.900 0.294 0.000 1.341 7 G CA -0.417 44.861 45.100 0.296 0.000 0.932 7 G HN 0.367 nan 8.290 nan 0.000 0.481 8 Y N 0.202 120.579 120.300 0.128 0.000 2.391 8 Y HA 0.679 5.229 4.550 -0.000 0.000 0.341 8 Y C -0.404 175.533 175.900 0.062 0.000 0.965 8 Y CA -1.250 56.921 58.100 0.118 0.000 1.067 8 Y CB 2.319 40.861 38.460 0.138 0.000 1.199 8 Y HN 0.465 nan 8.280 nan 0.000 0.450 9 K N 4.713 124.687 120.400 -0.710 0.000 2.253 9 K HA 0.728 5.048 4.320 -0.000 0.000 0.277 9 K C -1.237 174.798 176.600 -0.942 0.000 1.053 9 K CA -0.256 55.626 56.287 -0.675 0.000 0.892 9 K CB 0.730 32.888 32.500 -0.571 0.000 1.102 9 K HN 0.692 nan 8.250 nan 0.000 0.469 10 A N 3.763 126.229 122.820 -0.591 0.000 2.279 10 A HA 0.321 4.641 4.320 -0.000 0.000 0.306 10 A C -0.581 176.832 177.584 -0.286 0.000 1.300 10 A CA -0.525 51.300 52.037 -0.355 0.000 0.925 10 A CB 0.353 19.215 19.000 -0.231 0.000 1.152 10 A HN 0.691 nan 8.150 nan 0.000 0.544 11 S N 2.597 118.293 115.700 -0.007 0.000 2.485 11 S HA 0.331 4.801 4.470 -0.000 0.000 0.312 11 S C 1.413 176.171 174.600 0.262 0.000 1.102 11 S CA 0.091 58.387 58.200 0.160 0.000 1.066 11 S CB 0.914 64.365 63.200 0.419 0.000 1.102 11 S HN 0.971 nan 8.310 nan 0.000 0.519 12 A N 3.203 126.128 122.820 0.174 0.000 2.067 12 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 12 A C 1.805 179.636 177.584 0.412 0.000 1.158 12 A CA 1.020 53.166 52.037 0.182 0.000 0.661 12 A CB -0.309 18.655 19.000 -0.060 0.000 0.801 12 A HN 0.655 nan 8.150 nan 0.000 0.452 13 E N -0.679 119.821 120.200 0.501 0.000 2.204 13 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 13 E C 1.990 178.745 176.600 0.258 0.000 0.990 13 E CA 1.525 58.077 56.400 0.254 0.000 0.821 13 E CB -0.091 29.705 29.700 0.161 0.000 0.750 13 E HN 0.813 nan 8.360 nan 0.000 0.477 14 Q N -1.310 118.518 119.800 0.047 0.000 2.353 14 Q HA 0.162 4.502 4.340 -0.000 0.000 0.240 14 Q C -0.607 174.953 176.000 -0.734 0.000 0.868 14 Q CA 0.021 55.475 55.803 -0.580 0.000 0.944 14 Q CB 0.627 28.674 28.738 -1.152 0.000 1.104 14 Q HN 0.099 nan 8.270 nan 0.000 0.531 15 F N -0.252 119.683 119.950 -0.025 0.000 2.563 15 F HA 0.638 5.165 4.527 -0.000 0.000 0.316 15 F C 0.101 175.646 175.800 -0.426 0.000 1.076 15 F CA -1.283 56.540 58.000 -0.296 0.000 0.921 15 F CB 1.156 40.106 39.000 -0.083 0.000 1.209 15 F HN -0.118 nan 8.300 nan 0.000 0.462 16 A N 2.596 125.189 122.820 -0.379 0.000 2.313 16 A HA 0.495 4.815 4.320 -0.000 0.000 0.261 16 A C -1.835 175.770 177.584 0.036 0.000 1.090 16 A CA -1.150 50.795 52.037 -0.155 0.000 0.807 16 A CB -0.018 18.919 19.000 -0.106 0.000 1.055 16 A HN 0.608 nan 8.150 nan 0.000 0.492 17 P HA -0.189 nan 4.420 nan 0.000 0.214 17 P C 1.700 179.068 177.300 0.113 0.000 1.163 17 P CA 1.498 64.668 63.100 0.115 0.000 0.889 17 P CB 0.085 31.848 31.700 0.104 0.000 0.790 18 R N 0.541 121.084 120.500 0.072 0.000 2.070 18 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 18 R C 2.212 178.539 176.300 0.044 0.000 1.137 18 R CA 2.042 58.172 56.100 0.051 0.000 0.945 18 R CB -1.526 28.793 30.300 0.032 0.000 0.845 18 R HN 0.009 nan 8.270 nan 0.000 0.430 19 E N 0.044 120.264 120.200 0.033 0.000 2.070 19 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 19 E C 1.869 178.474 176.600 0.009 0.000 1.004 19 E CA 1.703 58.101 56.400 -0.003 0.000 0.805 19 E CB -0.584 29.111 29.700 -0.009 0.000 0.744 19 E HN 0.336 nan 8.360 nan 0.000 0.451 20 L N -0.588 120.702 121.223 0.112 0.000 2.083 20 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 20 L C 2.287 179.398 176.870 0.401 0.000 1.083 20 L CA 1.254 56.232 54.840 0.230 0.000 0.752 20 L CB -0.312 41.897 42.059 0.249 0.000 0.899 20 L HN 0.117 nan 8.230 nan 0.000 0.433 21 V N -0.468 119.611 119.914 0.276 0.000 2.307 21 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 21 V C 2.567 178.663 176.094 0.003 0.000 1.045 21 V CA 1.688 64.025 62.300 0.062 0.000 1.024 21 V CB -0.621 31.184 31.823 -0.029 0.000 0.651 21 V HN 0.436 nan 8.190 nan 0.000 0.449 22 E N 0.167 120.373 120.200 0.009 0.000 2.110 22 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 22 E C 2.161 178.742 176.600 -0.031 0.000 0.988 22 E CA 1.053 57.437 56.400 -0.025 0.000 0.804 22 E CB -0.367 29.317 29.700 -0.028 0.000 0.745 22 E HN 0.521 nan 8.360 nan 0.000 0.458 23 L N 0.274 121.492 121.223 -0.010 0.000 2.141 23 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 23 L C 2.432 179.280 176.870 -0.036 0.000 1.094 23 L CA 0.996 55.806 54.840 -0.051 0.000 0.763 23 L CB -0.431 41.599 42.059 -0.049 0.000 0.908 23 L HN 0.045 nan 8.230 nan 0.000 0.437 24 A N -0.453 122.460 122.820 0.155 0.000 1.930 24 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 24 A C 2.320 179.887 177.584 -0.030 0.000 1.175 24 A CA 1.313 53.450 52.037 0.166 0.000 0.627 24 A CB -0.614 18.530 19.000 0.241 0.000 0.815 24 A HN 0.176 nan 8.150 nan 0.000 0.443 25 V N -0.110 119.761 119.914 -0.072 0.000 2.358 25 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 25 V C 3.042 179.107 176.094 -0.047 0.000 1.047 25 V CA 1.810 64.061 62.300 -0.081 0.000 1.035 25 V CB -1.146 30.627 31.823 -0.084 0.000 0.658 25 V HN 0.597 nan 8.190 nan 0.000 0.452 26 A N 0.059 122.851 122.820 -0.047 0.000 1.933 26 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 26 A C 2.431 180.044 177.584 0.048 0.000 1.175 26 A CA 2.078 54.124 52.037 0.015 0.000 0.628 26 A CB -0.735 18.235 19.000 -0.049 0.000 0.814 26 A HN 0.569 nan 8.150 nan 0.000 0.444 27 A N -0.301 122.424 122.820 -0.159 0.000 1.902 27 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 27 A C 2.026 179.612 177.584 0.005 0.000 1.181 27 A CA 1.899 53.828 52.037 -0.181 0.000 0.623 27 A CB -0.567 18.251 19.000 -0.302 0.000 0.818 27 A HN 0.685 nan 8.150 nan 0.000 0.443 28 E N -0.148 120.053 120.200 0.003 0.000 2.051 28 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 28 E C 2.113 178.717 176.600 0.006 0.000 0.991 28 E CA 1.145 57.551 56.400 0.010 0.000 0.799 28 E CB -0.303 29.384 29.700 -0.021 0.000 0.748 28 E HN 0.527 nan 8.360 nan 0.000 0.449 29 A N 0.273 123.092 122.820 -0.002 0.000 1.978 29 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 29 A C 1.376 178.862 177.584 -0.163 0.000 1.170 29 A CA 1.847 53.841 52.037 -0.071 0.000 0.636 29 A CB -0.791 18.159 19.000 -0.084 0.000 0.810 29 A HN 0.388 nan 8.150 nan 0.000 0.448 30 H N -0.892 118.147 119.070 -0.052 0.000 2.538 30 H HA 0.429 4.985 4.556 -0.000 0.000 0.286 30 H C 1.259 176.594 175.328 0.012 0.000 1.035 30 H CA 0.381 56.410 56.048 -0.032 0.000 1.169 30 H CB -0.387 29.338 29.762 -0.062 0.000 1.417 30 H HN 0.770 nan 8.280 nan 0.000 0.567 34 S N -0.040 115.792 115.700 0.220 0.000 2.607 34 S HA 0.874 5.344 4.470 -0.000 0.000 0.273 34 S C -1.357 173.412 174.600 0.281 0.000 1.148 34 S CA -0.501 57.863 58.200 0.272 0.000 0.833 34 S CB 3.072 66.529 63.200 0.429 0.000 1.130 34 S HN 0.316 nan 8.310 nan 0.000 0.470 35 A N 1.058 124.053 122.820 0.292 0.000 2.486 35 A HA 0.914 5.234 4.320 -0.000 0.000 0.300 35 A C -0.269 177.538 177.584 0.371 0.000 1.048 35 A CA -0.379 51.886 52.037 0.380 0.000 0.696 35 A CB 1.514 20.833 19.000 0.531 0.000 1.278 35 A HN 1.825 nan 8.150 nan 0.000 0.405 36 T N -1.452 113.198 114.554 0.160 0.000 2.906 36 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 36 T C -1.087 173.381 174.700 -0.388 0.000 1.061 36 T CA -0.713 61.357 62.100 -0.050 0.000 1.000 36 T CB 1.438 70.303 68.868 -0.006 0.000 1.103 36 T HN 1.644 nan 8.240 nan 0.000 0.486 37 V N 2.373 121.944 119.914 -0.571 0.000 2.769 37 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 37 V C 0.139 176.014 176.094 -0.364 0.000 1.061 37 V CA -0.591 61.257 62.300 -0.753 0.000 0.931 37 V CB 2.306 33.306 31.823 -1.371 0.000 1.010 37 V HN 1.336 nan 8.190 nan 0.000 0.433 38 S N 3.434 118.987 115.700 -0.244 0.000 2.576 38 S HA 0.357 4.827 4.470 -0.000 0.000 0.276 38 S C -0.472 174.101 174.600 -0.046 0.000 1.339 38 S CA -0.472 57.708 58.200 -0.034 0.000 1.039 38 S CB 1.076 64.368 63.200 0.154 0.000 0.902 38 S HN 0.867 nan 8.310 nan 0.000 0.516 39 D N 0.752 121.176 120.400 0.039 0.000 2.453 39 D HA 0.462 5.102 4.640 -0.000 0.000 0.238 39 D C -0.808 175.557 176.300 0.108 0.000 1.088 39 D CA -0.460 53.550 54.000 0.018 0.000 0.854 39 D CB 0.380 41.239 40.800 0.099 0.000 1.076 39 D HN 0.830 nan 8.370 nan 0.000 0.533 40 H N 0.918 120.009 119.070 0.035 0.000 2.895 40 H HA 0.353 4.909 4.556 -0.000 0.000 0.373 40 H C -0.546 174.830 175.328 0.079 0.000 1.174 40 H CA -1.093 54.951 56.048 -0.007 0.000 1.144 40 H CB 0.967 30.615 29.762 -0.189 0.000 1.793 40 H HN 0.282 nan 8.280 nan 0.000 0.551 41 F N 0.339 120.308 119.950 0.033 0.000 2.274 41 F HA 0.201 4.728 4.527 -0.000 0.000 0.288 41 F C 0.357 176.188 175.800 0.051 0.000 1.069 41 F CA 0.624 58.633 58.000 0.015 0.000 1.343 41 F CB 0.681 39.662 39.000 -0.031 0.000 1.089 41 F HN 0.439 nan 8.300 nan 0.000 0.517 42 Q N 3.059 122.979 119.800 0.199 0.000 2.347 42 Q HA 0.313 4.653 4.340 -0.000 0.000 0.262 42 Q C -2.427 173.518 176.000 -0.092 0.000 0.980 42 Q CA -2.562 53.278 55.803 0.061 0.000 0.867 42 Q CB 1.177 29.961 28.738 0.077 0.000 1.242 42 Q HN 0.096 nan 8.270 nan 0.000 0.453 43 P HA -0.024 nan 4.420 nan 0.000 0.272 43 P C 0.263 177.349 177.300 -0.358 0.000 1.230 43 P CA -0.064 62.769 63.100 -0.446 0.000 0.788 43 P CB 0.671 32.251 31.700 -0.201 0.000 0.949 44 W N 1.135 122.291 121.300 -0.241 0.000 2.317 44 W HA -0.141 4.519 4.660 -0.000 0.000 0.318 44 W C 1.361 177.748 176.519 -0.221 0.000 1.227 44 W CA 0.650 57.869 57.345 -0.209 0.000 1.269 44 W CB -0.685 28.635 29.460 -0.234 0.000 1.155 44 W HN 0.193 nan 8.180 nan 0.000 0.484 45 R N -0.072 120.377 120.500 -0.084 0.000 2.486 45 R HA 0.174 4.514 4.340 -0.000 0.000 0.286 45 R C 0.588 176.843 176.300 -0.076 0.000 0.999 45 R CA -0.603 55.404 56.100 -0.154 0.000 0.993 45 R CB 1.207 31.273 30.300 -0.391 0.000 1.084 45 R HN 0.011 nan 8.270 nan 0.000 0.487 46 H N 0.955 119.950 119.070 -0.124 0.000 2.294 46 H HA 0.041 4.596 4.556 -0.000 0.000 0.306 46 H C 0.127 175.389 175.328 -0.109 0.000 1.065 46 H CA 1.381 57.368 56.048 -0.102 0.000 1.343 46 H CB 0.549 30.265 29.762 -0.076 0.000 1.396 46 H HN 0.275 nan 8.280 nan 0.000 0.506 47 Q N 0.387 120.127 119.800 -0.099 0.000 2.311 47 Q HA 0.159 4.499 4.340 -0.000 0.000 0.272 47 Q C 0.919 176.854 176.000 -0.108 0.000 1.012 47 Q CA 0.804 56.526 55.803 -0.134 0.000 0.891 47 Q CB 0.733 29.436 28.738 -0.057 0.000 1.201 47 Q HN 0.896 nan 8.270 nan 0.000 0.391 48 G N 2.545 111.282 108.800 -0.105 0.000 2.175 48 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.265 48 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.265 48 G C 0.536 175.422 174.900 -0.023 0.000 0.979 48 G CA 0.210 45.316 45.100 0.010 0.000 0.663 48 G HN 0.806 nan 8.290 nan 0.000 0.533 49 G N -0.623 108.053 108.800 -0.206 0.000 2.415 49 G HA2 0.571 4.531 3.960 -0.000 0.000 0.269 49 G HA3 0.571 4.531 3.960 -0.000 0.000 0.269 49 G C -0.265 174.369 174.900 -0.442 0.000 1.209 49 G CA -0.261 44.730 45.100 -0.181 0.000 0.835 49 G HN 0.471 nan 8.290 nan 0.000 0.534 50 H N -0.150 118.952 119.070 0.053 0.000 2.907 50 H HA 0.679 5.235 4.556 -0.000 0.000 0.361 50 H C -0.493 174.904 175.328 0.114 0.000 1.194 50 H CA -0.370 55.709 56.048 0.050 0.000 1.152 50 H CB 2.528 32.326 29.762 0.060 0.000 1.867 50 H HN 0.682 nan 8.280 nan 0.000 0.561 51 A N 1.894 124.809 122.820 0.158 0.000 3.399 51 A HA 0.318 4.638 4.320 -0.000 0.000 0.262 51 A C -2.831 174.721 177.584 -0.053 0.000 1.145 51 A CA -0.983 51.051 52.037 -0.004 0.000 0.916 51 A CB -0.163 18.777 19.000 -0.100 0.000 1.360 51 A HN 0.243 nan 8.150 nan 0.000 0.628 52 P HA 0.199 nan 4.420 nan 0.000 0.268 52 P C -0.105 177.237 177.300 0.070 0.000 1.204 52 P CA -0.047 63.092 63.100 0.065 0.000 0.768 52 P CB 0.170 31.928 31.700 0.097 0.000 0.842 53 F N 3.222 123.164 119.950 -0.013 0.000 2.569 53 F HA -0.076 4.451 4.527 -0.000 0.000 0.395 53 F C 1.797 177.625 175.800 0.046 0.000 1.028 53 F CA 0.355 58.369 58.000 0.024 0.000 1.158 53 F CB 0.026 39.066 39.000 0.067 0.000 1.023 53 F HN 0.394 nan 8.300 nan 0.000 0.547 54 S N 5.955 121.429 115.700 -0.378 0.000 2.374 54 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 54 S C 1.885 176.242 174.600 -0.406 0.000 1.037 54 S CA 1.735 59.726 58.200 -0.348 0.000 1.024 54 S CB -0.709 62.324 63.200 -0.278 0.000 0.861 54 S HN 0.751 nan 8.310 nan 0.000 0.456 55 L N 1.135 121.791 121.223 -0.946 0.000 2.217 55 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 55 L C 2.857 179.555 176.870 -0.287 0.000 1.107 55 L CA 1.099 55.557 54.840 -0.637 0.000 0.783 55 L CB -0.898 40.766 42.059 -0.659 0.000 0.919 55 L HN 0.355 nan 8.230 nan 0.000 0.442 56 S N -0.838 114.765 115.700 -0.162 0.000 2.368 56 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 56 S C 0.752 175.388 174.600 0.059 0.000 1.029 56 S CA 0.594 58.843 58.200 0.083 0.000 0.988 56 S CB -0.264 63.081 63.200 0.242 0.000 0.838 56 S HN 0.473 nan 8.310 nan 0.000 0.462 60 A N 1.403 124.089 122.820 -0.223 0.000 1.883 60 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 60 A C 2.275 179.653 177.584 -0.344 0.000 1.186 60 A CA 2.191 54.102 52.037 -0.211 0.000 0.624 60 A CB -0.997 17.913 19.000 -0.150 0.000 0.822 60 A HN 0.361 nan 8.150 nan 0.000 0.444 61 V N -0.125 119.448 119.914 -0.568 0.000 2.358 61 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 61 V C 2.834 178.575 176.094 -0.589 0.000 1.047 61 V CA 1.818 63.725 62.300 -0.654 0.000 1.035 61 V CB -1.511 29.660 31.823 -1.085 0.000 0.658 61 V HN 0.621 nan 8.190 nan 0.000 0.452 62 G N -0.342 107.981 108.800 -0.794 0.000 2.476 62 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 62 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 62 G C 1.496 175.990 174.900 -0.677 0.000 1.164 62 G CA 1.170 45.570 45.100 -1.166 0.000 0.768 62 G HN 0.493 nan 8.290 nan 0.000 0.560 63 E N 0.138 120.134 120.200 -0.340 0.000 2.204 63 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 63 E C 2.507 179.071 176.600 -0.059 0.000 0.990 63 E CA 0.567 56.974 56.400 0.011 0.000 0.821 63 E CB -0.011 29.716 29.700 0.045 0.000 0.750 63 E HN 0.231 nan 8.360 nan 0.000 0.477 64 R N -0.142 120.270 120.500 -0.147 0.000 2.300 64 R HA 0.133 4.473 4.340 -0.000 0.000 0.199 64 R C 0.367 176.593 176.300 -0.124 0.000 0.920 64 R CA 0.708 56.732 56.100 -0.125 0.000 1.046 64 R CB 0.239 30.451 30.300 -0.147 0.000 0.984 64 R HN 0.225 nan 8.270 nan 0.000 0.493 65 T N -2.833 111.631 114.554 -0.150 0.000 2.916 65 T HA 0.408 4.758 4.350 -0.000 0.000 0.292 65 T C 0.479 175.131 174.700 -0.080 0.000 1.064 65 T CA -0.860 61.166 62.100 -0.123 0.000 1.011 65 T CB 2.086 70.855 68.868 -0.164 0.000 1.152 65 T HN -0.193 nan 8.240 nan 0.000 0.510 66 N N -0.490 118.180 118.700 -0.050 0.000 2.397 66 N HA 0.165 4.905 4.740 -0.000 0.000 0.190 66 N C 1.471 176.977 175.510 -0.007 0.000 1.099 66 N CA 0.137 53.175 53.050 -0.020 0.000 0.876 66 N CB 0.726 39.205 38.487 -0.014 0.000 1.143 66 N HN 0.670 nan 8.380 nan 0.000 0.468 67 R N 0.113 120.606 120.500 -0.012 0.000 2.320 67 R HA 0.314 4.654 4.340 -0.000 0.000 0.193 67 R C 0.068 176.378 176.300 0.017 0.000 0.885 67 R CA -0.097 56.008 56.100 0.008 0.000 1.085 67 R CB 0.269 30.577 30.300 0.013 0.000 1.253 67 R HN -0.083 nan 8.270 nan 0.000 0.636 68 L N 3.541 124.767 121.223 0.004 0.000 2.678 68 L HA -0.093 4.247 4.340 -0.000 0.000 0.285 68 L C -0.001 176.891 176.870 0.037 0.000 1.233 68 L CA -0.109 54.747 54.840 0.026 0.000 0.920 68 L CB -0.005 42.047 42.059 -0.011 0.000 1.176 68 L HN 0.229 nan 8.230 nan 0.000 0.495 69 L N 5.936 127.225 121.223 0.110 0.000 2.380 69 L HA 0.390 4.730 4.340 -0.000 0.000 0.273 69 L C -0.428 176.535 176.870 0.154 0.000 1.138 69 L CA 0.531 55.469 54.840 0.163 0.000 0.832 69 L CB 0.664 42.882 42.059 0.264 0.000 1.124 69 L HN 0.362 nan 8.230 nan 0.000 0.454 70 L N 5.080 126.339 121.223 0.061 0.000 2.401 70 L HA 0.932 5.272 4.340 -0.000 0.000 0.266 70 L C 0.128 176.769 176.870 -0.382 0.000 0.991 70 L CA -0.343 54.462 54.840 -0.058 0.000 0.818 70 L CB 1.961 43.917 42.059 -0.172 0.000 1.321 70 L HN 0.827 nan 8.230 nan 0.000 0.413 71 G N 0.099 108.531 108.800 -0.613 0.000 2.488 71 G HA2 0.528 4.488 3.960 -0.000 0.000 0.301 71 G HA3 0.528 4.488 3.960 -0.000 0.000 0.301 71 G C -1.229 173.306 174.900 -0.607 0.000 1.339 71 G CA -0.354 44.035 45.100 -1.186 0.000 0.803 71 G HN 0.478 nan 8.290 nan 0.000 0.482 72 T N -2.020 112.271 114.554 -0.439 0.000 2.875 72 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 72 T C -0.045 174.624 174.700 -0.050 0.000 0.995 72 T CA -0.425 61.579 62.100 -0.160 0.000 1.060 72 T CB 1.759 70.617 68.868 -0.017 0.000 0.967 72 T HN 1.154 nan 8.240 nan 0.000 0.476 73 S N 1.926 117.603 115.700 -0.039 0.000 2.312 73 S HA 0.544 5.014 4.470 -0.000 0.000 0.173 73 S C -0.502 174.106 174.600 0.013 0.000 1.488 73 S CA -0.648 57.560 58.200 0.013 0.000 1.239 73 S CB -0.670 62.515 63.200 -0.025 0.000 1.215 73 S HN 1.011 nan 8.310 nan 0.000 0.438 74 V N 2.140 122.095 119.914 0.068 0.000 3.141 74 V HA 0.765 4.885 4.120 -0.000 0.000 0.312 74 V C -0.586 175.572 176.094 0.107 0.000 1.157 74 V CA -1.234 61.117 62.300 0.087 0.000 1.041 74 V CB 1.817 33.708 31.823 0.113 0.000 1.071 74 V HN 0.614 nan 8.190 nan 0.000 0.441 75 L N 1.027 122.313 121.223 0.105 0.000 2.309 75 L HA 0.707 5.047 4.340 -0.000 0.000 0.282 75 L C 0.077 177.057 176.870 0.184 0.000 1.036 75 L CA 0.026 54.958 54.840 0.152 0.000 0.806 75 L CB 1.935 44.042 42.059 0.081 0.000 1.220 75 L HN 0.910 nan 8.230 nan 0.000 0.429 76 T N 6.029 120.752 114.554 0.281 0.000 2.747 76 T HA 0.310 4.660 4.350 -0.000 0.000 0.301 76 T C -2.116 172.785 174.700 0.335 0.000 0.952 76 T CA -0.822 61.452 62.100 0.291 0.000 0.983 76 T CB 0.779 69.850 68.868 0.337 0.000 0.930 76 T HN 0.509 nan 8.240 nan 0.000 0.494 77 P HA 0.162 nan 4.420 nan 0.000 0.249 77 P C 0.790 178.064 177.300 -0.043 0.000 1.583 77 P CA -0.165 62.988 63.100 0.088 0.000 0.988 77 P CB -0.133 31.533 31.700 -0.055 0.000 1.530 78 T N -5.904 108.656 114.554 0.010 0.000 2.954 78 T HA 0.262 4.612 4.350 -0.000 0.000 0.252 78 T C 1.015 175.529 174.700 -0.310 0.000 0.983 78 T CA 0.132 62.089 62.100 -0.238 0.000 0.941 78 T CB -0.322 68.314 68.868 -0.387 0.000 1.141 78 T HN -0.081 nan 8.240 nan 0.000 0.500 79 F N 1.765 121.795 119.950 0.133 0.000 2.199 79 F HA 0.403 4.929 4.527 -0.000 0.000 0.244 79 F C 2.555 178.426 175.800 0.117 0.000 1.027 79 F CA -0.407 57.679 58.000 0.143 0.000 1.207 79 F CB -0.039 39.003 39.000 0.069 0.000 1.500 79 F HN -0.126 nan 8.300 nan 0.000 0.622 80 R N 0.108 120.743 120.500 0.225 0.000 2.148 80 R HA -0.062 4.278 4.340 -0.000 0.000 0.223 80 R C -0.469 175.806 176.300 -0.041 0.000 1.088 80 R CA 1.058 57.150 56.100 -0.013 0.000 0.985 80 R CB -0.840 29.322 30.300 -0.231 0.000 0.880 80 R HN 0.211 nan 8.270 nan 0.000 0.451 81 Y N 2.242 122.636 120.300 0.156 0.000 2.350 81 Y HA 0.204 4.754 4.550 -0.000 0.000 0.340 81 Y C 0.111 176.038 175.900 0.045 0.000 1.006 81 Y CA -1.971 56.196 58.100 0.111 0.000 1.166 81 Y CB 0.649 39.179 38.460 0.117 0.000 1.168 81 Y HN 0.033 nan 8.280 nan 0.000 0.502 82 N N 6.378 125.202 118.700 0.205 0.000 2.438 82 N HA 0.004 4.744 4.740 -0.000 0.000 0.267 82 N C -1.738 173.766 175.510 -0.009 0.000 1.222 82 N CA -1.092 52.006 53.050 0.080 0.000 0.930 82 N CB 1.162 39.704 38.487 0.092 0.000 1.083 82 N HN 0.351 nan 8.380 nan 0.000 0.476 83 P HA -0.102 nan 4.420 nan 0.000 0.222 83 P C 0.826 177.992 177.300 -0.224 0.000 1.147 83 P CA 0.826 63.771 63.100 -0.259 0.000 0.790 83 P CB 0.182 31.586 31.700 -0.494 0.000 0.780 84 A N 0.051 122.764 122.820 -0.177 0.000 1.930 84 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 84 A C 2.405 179.963 177.584 -0.044 0.000 1.175 84 A CA 1.581 53.535 52.037 -0.138 0.000 0.627 84 A CB -1.534 17.412 19.000 -0.091 0.000 0.815 84 A HN 0.076 nan 8.150 nan 0.000 0.443 85 V N 0.563 120.483 119.914 0.010 0.000 2.358 85 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 85 V C 2.420 178.575 176.094 0.102 0.000 1.047 85 V CA 1.517 63.861 62.300 0.073 0.000 1.035 85 V CB -0.639 31.250 31.823 0.111 0.000 0.658 85 V HN 0.502 nan 8.190 nan 0.000 0.452 86 I N 0.773 121.384 120.570 0.069 0.000 2.179 86 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 86 I C 2.787 179.057 176.117 0.254 0.000 1.088 86 I CA 1.932 63.307 61.300 0.125 0.000 1.357 86 I CB -1.555 36.429 38.000 -0.027 0.000 1.051 86 I HN 0.321 nan 8.210 nan 0.000 0.409 87 A N 0.389 123.247 122.820 0.063 0.000 1.869 87 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 87 A C 2.376 180.212 177.584 0.420 0.000 1.203 87 A CA 2.346 54.433 52.037 0.084 0.000 0.638 87 A CB -1.000 17.768 19.000 -0.387 0.000 0.831 87 A HN 0.553 nan 8.150 nan 0.000 0.450 88 Q N -0.811 119.123 119.800 0.223 0.000 2.050 88 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 88 Q C 2.289 178.421 176.000 0.220 0.000 0.980 88 Q CA 1.744 57.675 55.803 0.213 0.000 0.840 88 Q CB -0.361 28.460 28.738 0.139 0.000 0.898 88 Q HN 0.618 nan 8.270 nan 0.000 0.424 89 A N 0.058 123.004 122.820 0.211 0.000 1.883 89 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 89 A C 1.788 179.411 177.584 0.064 0.000 1.186 89 A CA 1.457 53.566 52.037 0.120 0.000 0.624 89 A CB -0.980 18.077 19.000 0.096 0.000 0.822 89 A HN 0.489 nan 8.150 nan 0.000 0.444 90 F N -0.151 119.877 119.950 0.131 0.000 2.206 90 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 90 F C 2.766 178.573 175.800 0.012 0.000 1.090 90 F CA 0.796 58.842 58.000 0.077 0.000 1.323 90 F CB -0.247 38.828 39.000 0.125 0.000 1.028 90 F HN 0.268 nan 8.300 nan 0.000 0.492 91 A N -0.340 122.644 122.820 0.273 0.000 1.865 91 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 91 A C 1.664 179.276 177.584 0.047 0.000 1.191 91 A CA 1.739 53.845 52.037 0.115 0.000 0.623 91 A CB -1.259 17.898 19.000 0.262 0.000 0.826 91 A HN 0.254 nan 8.150 nan 0.000 0.444 95 C N 1.297 120.540 119.300 -0.094 0.000 2.429 95 C HA 0.162 4.622 4.460 -0.000 0.000 0.277 95 C C 2.736 177.603 174.990 -0.205 0.000 1.262 95 C CA 1.146 60.098 59.018 -0.111 0.000 1.733 95 C CB -1.095 26.596 27.740 -0.083 0.000 2.010 95 C HN 0.450 nan 8.230 nan 0.000 0.483 96 L N -1.348 119.654 121.223 -0.369 0.000 2.109 96 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 96 L C 0.218 176.526 176.870 -0.938 0.000 1.086 96 L CA 1.340 55.737 54.840 -0.738 0.000 0.760 96 L CB -0.237 41.145 42.059 -1.128 0.000 0.910 96 L HN 0.396 nan 8.230 nan 0.000 0.437 97 Y N -1.167 119.098 120.300 -0.058 0.000 2.748 97 Y HA 0.368 4.918 4.550 -0.000 0.000 0.359 97 Y C -2.364 173.511 175.900 -0.040 0.000 1.030 97 Y CA -3.688 54.378 58.100 -0.056 0.000 1.169 97 Y CB -0.389 38.023 38.460 -0.079 0.000 1.127 97 Y HN -0.104 nan 8.280 nan 0.000 0.644 98 P HA 0.029 nan 4.420 nan 0.000 0.264 98 P C -0.024 177.302 177.300 0.045 0.000 1.193 98 P CA 0.713 63.824 63.100 0.018 0.000 0.763 98 P CB 0.376 32.074 31.700 -0.002 0.000 0.810 99 N N 0.760 119.483 118.700 0.039 0.000 2.815 99 N HA -0.249 4.491 4.740 -0.000 0.000 0.247 99 N C 0.302 175.860 175.510 0.080 0.000 1.030 99 N CA 0.671 53.753 53.050 0.053 0.000 0.881 99 N CB -1.030 37.484 38.487 0.044 0.000 1.134 99 N HN 0.508 nan 8.380 nan 0.000 0.582 100 R N 0.016 120.570 120.500 0.090 0.000 2.472 100 R HA 0.308 4.647 4.340 -0.000 0.000 0.279 100 R C -0.697 175.658 176.300 0.092 0.000 0.953 100 R CA 0.005 56.162 56.100 0.095 0.000 1.088 100 R CB 1.226 31.572 30.300 0.077 0.000 1.197 100 R HN -0.037 nan 8.270 nan 0.000 0.536 101 V N 1.988 121.962 119.914 0.101 0.000 2.540 101 V HA 0.467 4.587 4.120 -0.000 0.000 0.302 101 V C -0.758 175.431 176.094 0.158 0.000 1.035 101 V CA -0.888 61.457 62.300 0.075 0.000 0.873 101 V CB 1.539 33.395 31.823 0.056 0.000 0.992 101 V HN 0.155 nan 8.190 nan 0.000 0.428 102 F N 4.326 124.297 119.950 0.034 0.000 2.588 102 F HA 0.858 5.385 4.527 -0.000 0.000 0.314 102 F C -1.240 174.595 175.800 0.057 0.000 1.069 102 F CA -1.525 56.458 58.000 -0.028 0.000 0.931 102 F CB 1.682 40.508 39.000 -0.290 0.000 1.260 102 F HN 0.361 nan 8.300 nan 0.000 0.465 103 L N 3.283 124.564 121.223 0.097 0.000 2.255 103 L HA 0.731 5.071 4.340 -0.000 0.000 0.289 103 L C -0.044 176.890 176.870 0.107 0.000 1.046 103 L CA -0.343 54.339 54.840 -0.264 0.000 0.816 103 L CB 0.572 42.279 42.059 -0.587 0.000 1.197 103 L HN 0.904 nan 8.230 nan 0.000 0.427 104 G N 5.323 114.177 108.800 0.091 0.000 2.320 104 G HA2 0.548 4.508 3.960 -0.000 0.000 0.300 104 G HA3 0.548 4.508 3.960 -0.000 0.000 0.300 104 G C -0.789 174.178 174.900 0.112 0.000 1.126 104 G CA -0.096 45.147 45.100 0.238 0.000 0.896 104 G HN 0.859 nan 8.290 nan 0.000 0.436 105 V N 1.076 121.078 119.914 0.146 0.000 2.769 105 V HA 1.054 5.174 4.120 -0.000 0.000 0.312 105 V C 0.300 176.486 176.094 0.153 0.000 1.061 105 V CA -0.173 62.203 62.300 0.126 0.000 0.931 105 V CB 1.606 33.500 31.823 0.120 0.000 1.010 105 V HN 1.088 nan 8.190 nan 0.000 0.433 106 G N 1.254 110.145 108.800 0.153 0.000 2.827 106 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 106 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 106 G C 0.316 175.312 174.900 0.160 0.000 1.362 106 G CA 0.157 45.348 45.100 0.152 0.000 0.809 106 G HN 1.329 nan 8.290 nan 0.000 0.522 107 T N -3.004 111.631 114.554 0.136 0.000 3.065 107 T HA 0.495 4.845 4.350 -0.000 0.000 0.252 107 T C 1.130 175.979 174.700 0.248 0.000 1.099 107 T CA 1.027 63.215 62.100 0.146 0.000 1.063 107 T CB -0.031 68.886 68.868 0.082 0.000 0.948 107 T HN 2.392 nan 8.240 nan 0.000 0.506 108 G N 0.415 109.370 108.800 0.259 0.000 2.539 108 G HA2 0.221 4.181 3.960 -0.000 0.000 0.686 108 G HA3 0.221 4.181 3.960 -0.000 0.000 0.686 108 G C -1.647 173.491 174.900 0.395 0.000 1.258 108 G CA -1.126 44.200 45.100 0.378 0.000 0.846 108 G HN 0.367 nan 8.290 nan 0.000 0.647 109 E N -0.177 120.133 120.200 0.183 0.000 2.238 109 E HA 0.720 5.070 4.350 -0.000 0.000 0.267 109 E C 1.107 177.261 176.600 -0.744 0.000 0.887 109 E CA -0.022 56.369 56.400 -0.015 0.000 0.769 109 E CB 1.753 31.473 29.700 0.032 0.000 1.187 109 E HN 1.164 nan 8.360 nan 0.000 0.416 110 A N 2.394 124.449 122.820 -1.275 0.000 1.972 110 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 110 A C 1.778 178.911 177.584 -0.752 0.000 1.169 110 A CA 1.039 52.065 52.037 -1.685 0.000 0.635 110 A CB -0.395 17.725 19.000 -1.466 0.000 0.810 110 A HN 0.585 nan 8.150 nan 0.000 0.446 111 L N 0.824 121.779 121.223 -0.446 0.000 1.997 111 L HA -0.241 4.098 4.340 -0.000 0.000 0.216 111 L C 1.961 178.709 176.870 -0.203 0.000 1.074 111 L CA 2.332 57.020 54.840 -0.253 0.000 0.763 111 L CB -0.884 41.056 42.059 -0.198 0.000 0.890 111 L HN 0.429 nan 8.230 nan 0.000 0.434 112 N N -0.879 117.698 118.700 -0.205 0.000 2.216 112 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 112 N C 1.623 177.029 175.510 -0.174 0.000 1.017 112 N CA 1.068 54.062 53.050 -0.093 0.000 0.861 112 N CB -0.113 38.355 38.487 -0.031 0.000 0.986 112 N HN 0.450 nan 8.380 nan 0.000 0.428 113 E N 0.745 120.770 120.200 -0.292 0.000 2.102 113 E HA 0.059 4.409 4.350 -0.000 0.000 0.190 113 E C 2.084 178.609 176.600 -0.125 0.000 0.971 113 E CA 0.188 56.444 56.400 -0.241 0.000 0.821 113 E CB -0.094 29.364 29.700 -0.403 0.000 0.777 113 E HN 0.220 nan 8.360 nan 0.000 0.460 114 I N 1.787 122.247 120.570 -0.183 0.000 2.226 114 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 114 I C 2.456 178.530 176.117 -0.072 0.000 1.100 114 I CA 1.028 62.291 61.300 -0.063 0.000 1.374 114 I CB -1.652 36.283 38.000 -0.109 0.000 1.057 114 I HN -0.064 nan 8.210 nan 0.000 0.413 115 A N 0.935 123.687 122.820 -0.114 0.000 1.917 115 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 115 A C 2.137 179.600 177.584 -0.202 0.000 1.182 115 A CA 2.570 54.546 52.037 -0.101 0.000 0.633 115 A CB -1.245 17.742 19.000 -0.022 0.000 0.819 115 A HN 0.554 nan 8.150 nan 0.000 0.448 116 T N -4.459 109.910 114.554 -0.309 0.000 3.235 116 T HA 0.453 4.803 4.350 -0.000 0.000 0.251 116 T C 1.069 175.658 174.700 -0.184 0.000 1.060 116 T CA 0.933 62.781 62.100 -0.419 0.000 0.949 116 T CB 0.052 68.549 68.868 -0.620 0.000 1.020 116 T HN 1.728 nan 8.240 nan 0.000 0.564 117 G N 0.488 109.236 108.800 -0.087 0.000 2.184 117 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.206 117 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.206 117 G C -0.193 174.725 174.900 0.031 0.000 0.995 117 G CA -0.388 44.694 45.100 -0.029 0.000 0.651 117 G HN 0.630 nan 8.290 nan 0.000 0.511 118 Y N 1.931 122.225 120.300 -0.010 0.000 2.729 118 Y HA 0.418 4.968 4.550 -0.000 0.000 0.331 118 Y C 0.597 176.529 175.900 0.053 0.000 1.208 118 Y CA 0.577 58.712 58.100 0.059 0.000 1.521 118 Y CB 0.644 39.160 38.460 0.093 0.000 1.233 118 Y HN 0.317 nan 8.280 nan 0.000 0.539 119 E N 4.699 124.608 120.200 -0.485 0.000 2.175 119 E HA 0.579 4.929 4.350 -0.000 0.000 0.278 119 E C 0.063 176.503 176.600 -0.268 0.000 0.969 119 E CA 0.287 56.531 56.400 -0.261 0.000 0.796 119 E CB 0.943 30.526 29.700 -0.195 0.000 1.104 119 E HN 0.981 nan 8.360 nan 0.000 0.395 120 G N 2.584 111.355 108.800 -0.049 0.000 2.757 120 G HA2 0.103 4.063 3.960 -0.000 0.000 0.638 120 G HA3 0.103 4.063 3.960 -0.000 0.000 0.638 120 G C -0.219 174.793 174.900 0.187 0.000 1.344 120 G CA -0.544 44.580 45.100 0.039 0.000 0.855 120 G HN 1.042 nan 8.290 nan 0.000 0.537 121 A N 0.269 123.200 122.820 0.185 0.000 2.580 121 A HA 0.343 4.663 4.320 -0.000 0.000 0.244 121 A C 0.770 178.566 177.584 0.354 0.000 1.045 121 A CA 0.878 53.052 52.037 0.229 0.000 0.761 121 A CB -0.119 18.973 19.000 0.153 0.000 0.962 121 A HN 1.806 nan 8.150 nan 0.000 0.512 122 W N 5.584 126.958 121.300 0.123 0.000 2.520 122 W HA 0.158 4.818 4.660 -0.000 0.000 0.337 122 W C -2.332 174.207 176.519 0.033 0.000 1.406 122 W CA -1.519 55.833 57.345 0.011 0.000 1.318 122 W CB 0.198 29.633 29.460 -0.042 0.000 1.338 122 W HN 0.491 nan 8.180 nan 0.000 0.570 123 P HA -0.074 nan 4.420 nan 0.000 0.267 123 P C -0.142 176.887 177.300 -0.451 0.000 1.200 123 P CA 0.583 63.460 63.100 -0.372 0.000 0.772 123 P CB 0.593 32.077 31.700 -0.360 0.000 0.855 124 E N 0.955 121.046 120.200 -0.182 0.000 2.369 124 E HA 0.031 4.380 4.350 -0.000 0.000 0.255 124 E C 0.855 177.426 176.600 -0.048 0.000 1.172 124 E CA -0.346 56.012 56.400 -0.071 0.000 0.932 124 E CB 0.141 29.854 29.700 0.022 0.000 1.040 124 E HN 0.396 nan 8.360 nan 0.000 0.454 125 F N 2.192 122.105 119.950 -0.061 0.000 2.120 125 F HA -0.313 4.214 4.527 -0.000 0.000 0.300 125 F C 2.326 178.143 175.800 0.029 0.000 1.095 125 F CA 3.046 61.031 58.000 -0.024 0.000 1.249 125 F CB -0.477 38.527 39.000 0.008 0.000 0.995 125 F HN 0.508 nan 8.300 nan 0.000 0.480 126 K N 0.433 120.792 120.400 -0.068 0.000 2.044 126 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 126 K C 2.071 178.538 176.600 -0.221 0.000 1.049 126 K CA 1.982 58.188 56.287 -0.135 0.000 0.927 126 K CB -1.446 31.060 32.500 0.011 0.000 0.713 126 K HN 0.685 nan 8.250 nan 0.000 0.443 127 E N -0.152 119.946 120.200 -0.171 0.000 2.047 127 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 127 E C 2.419 178.826 176.600 -0.322 0.000 0.987 127 E CA 0.750 57.036 56.400 -0.190 0.000 0.799 127 E CB -0.029 29.597 29.700 -0.122 0.000 0.752 127 E HN 0.561 nan 8.360 nan 0.000 0.449 128 R N -0.308 120.014 120.500 -0.298 0.000 2.096 128 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 128 R C 2.405 178.591 176.300 -0.189 0.000 1.139 128 R CA 1.676 57.639 56.100 -0.228 0.000 0.952 128 R CB -0.594 29.600 30.300 -0.177 0.000 0.854 128 R HN 0.266 nan 8.270 nan 0.000 0.436 129 F N 1.476 121.116 119.950 -0.516 0.000 2.075 129 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 129 F C 2.302 177.870 175.800 -0.387 0.000 1.113 129 F CA 1.166 58.858 58.000 -0.512 0.000 1.218 129 F CB -0.941 37.535 39.000 -0.873 0.000 0.984 129 F HN -0.001 nan 8.300 nan 0.000 0.472 130 A N 0.665 123.227 122.820 -0.430 0.000 1.908 130 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 130 A C 2.441 179.894 177.584 -0.218 0.000 1.181 130 A CA 1.789 53.609 52.037 -0.362 0.000 0.627 130 A CB -0.781 18.126 19.000 -0.155 0.000 0.818 130 A HN 0.451 nan 8.150 nan 0.000 0.445 131 R N -1.323 118.948 120.500 -0.382 0.000 2.081 131 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 131 R C 2.165 178.396 176.300 -0.116 0.000 1.131 131 R CA 1.512 57.358 56.100 -0.422 0.000 0.960 131 R CB -0.559 29.303 30.300 -0.731 0.000 0.856 131 R HN 0.517 nan 8.270 nan 0.000 0.436 132 L N 1.282 122.426 121.223 -0.131 0.000 2.017 132 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 132 L C 2.172 179.016 176.870 -0.044 0.000 1.073 132 L CA 1.756 56.573 54.840 -0.039 0.000 0.745 132 L CB -0.248 41.850 42.059 0.064 0.000 0.894 132 L HN 0.010 nan 8.230 nan 0.000 0.432 133 R N -0.572 119.804 120.500 -0.206 0.000 2.081 133 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 133 R C 2.275 178.566 176.300 -0.015 0.000 1.131 133 R CA 1.671 57.608 56.100 -0.271 0.000 0.960 133 R CB -0.451 29.472 30.300 -0.627 0.000 0.856 133 R HN 0.569 nan 8.270 nan 0.000 0.436 134 E N 0.793 121.016 120.200 0.039 0.000 2.072 134 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 134 E C 2.006 178.690 176.600 0.140 0.000 0.985 134 E CA 1.599 58.123 56.400 0.207 0.000 0.801 134 E CB 0.057 29.980 29.700 0.371 0.000 0.750 134 E HN 0.290 nan 8.360 nan 0.000 0.452 135 S N -0.144 115.576 115.700 0.034 0.000 2.368 135 S HA -0.138 4.331 4.470 -0.000 0.000 0.225 135 S C 2.112 176.582 174.600 -0.217 0.000 1.030 135 S CA 1.349 59.402 58.200 -0.244 0.000 0.999 135 S CB -0.614 62.343 63.200 -0.406 0.000 0.844 135 S HN 0.174 nan 8.310 nan 0.000 0.459 136 V N 2.531 122.406 119.914 -0.064 0.000 2.287 136 V HA -0.071 4.049 4.120 -0.000 0.000 0.248 136 V C 3.004 179.068 176.094 -0.050 0.000 1.053 136 V CA 1.900 64.195 62.300 -0.008 0.000 1.027 136 V CB -1.856 30.083 31.823 0.195 0.000 0.646 136 V HN 0.665 nan 8.190 nan 0.000 0.447 137 G N -0.132 108.677 108.800 0.015 0.000 2.491 137 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 137 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 137 G C 0.987 175.806 174.900 -0.135 0.000 1.180 137 G CA 1.072 46.187 45.100 0.025 0.000 0.774 137 G HN 0.436 nan 8.290 nan 0.000 0.562 141 Q N 1.265 120.998 119.800 -0.112 0.000 2.084 141 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 141 Q C 2.048 178.000 176.000 -0.080 0.000 0.978 141 Q CA 1.399 57.172 55.803 -0.051 0.000 0.844 141 Q CB 0.082 28.808 28.738 -0.019 0.000 0.898 141 Q HN 0.278 nan 8.270 nan 0.000 0.426 142 L N -0.734 120.362 121.223 -0.212 0.000 2.093 142 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 142 L C 1.854 178.693 176.870 -0.051 0.000 1.085 142 L CA 0.633 55.354 54.840 -0.197 0.000 0.755 142 L CB -0.281 41.582 42.059 -0.328 0.000 0.904 142 L HN 0.438 nan 8.230 nan 0.000 0.435 143 W N -0.065 121.221 121.300 -0.023 0.000 2.848 143 W HA -0.074 4.586 4.660 -0.000 0.000 0.241 143 W C 2.689 179.204 176.519 -0.007 0.000 1.289 143 W CA 0.975 58.316 57.345 -0.007 0.000 1.396 143 W CB -1.246 28.219 29.460 0.009 0.000 1.138 143 W HN 0.345 nan 8.180 nan 0.000 0.677 144 S N -0.668 115.131 115.700 0.165 0.000 2.453 144 S HA 0.129 4.599 4.470 -0.000 0.000 0.231 144 S C 1.975 176.612 174.600 0.061 0.000 1.005 144 S CA 1.056 59.315 58.200 0.098 0.000 0.949 144 S CB -0.305 62.931 63.200 0.060 0.000 0.774 144 S HN 0.374 nan 8.310 nan 0.000 0.510 145 G N 0.966 109.792 108.800 0.042 0.000 2.225 145 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 145 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 145 G C -0.328 174.534 174.900 -0.063 0.000 0.988 145 G CA 0.203 45.297 45.100 -0.010 0.000 0.625 145 G HN 0.563 nan 8.290 nan 0.000 0.527 146 D N 0.148 120.527 120.400 -0.036 0.000 2.329 146 D HA 0.417 5.057 4.640 -0.000 0.000 0.246 146 D C 0.910 177.171 176.300 -0.064 0.000 1.111 146 D CA -0.467 53.509 54.000 -0.040 0.000 0.941 146 D CB 0.828 41.623 40.800 -0.008 0.000 1.169 146 D HN 0.443 nan 8.370 nan 0.000 0.441 147 R N 0.575 121.043 120.500 -0.054 0.000 2.522 147 R HA 0.223 4.563 4.340 -0.000 0.000 0.284 147 R C -1.148 175.144 176.300 -0.015 0.000 1.032 147 R CA 0.033 56.107 56.100 -0.043 0.000 1.049 147 R CB 0.257 30.546 30.300 -0.017 0.000 0.956 147 R HN 0.126 nan 8.270 nan 0.000 0.422 148 V N 5.012 124.921 119.914 -0.009 0.000 2.487 148 V HA 0.248 4.368 4.120 -0.000 0.000 0.298 148 V C -0.776 175.348 176.094 0.051 0.000 1.028 148 V CA -0.808 61.505 62.300 0.021 0.000 0.860 148 V CB 1.913 33.738 31.823 0.004 0.000 0.991 148 V HN 0.838 nan 8.190 nan 0.000 0.427 149 D N 3.849 124.291 120.400 0.070 0.000 2.217 149 D HA 0.517 5.157 4.640 -0.000 0.000 0.243 149 D C -1.050 175.344 176.300 0.156 0.000 1.054 149 D CA 0.008 54.060 54.000 0.088 0.000 0.838 149 D CB 2.502 43.328 40.800 0.044 0.000 1.162 149 D HN 0.412 nan 8.370 nan 0.000 0.472 150 F N 1.847 121.792 119.950 -0.007 0.000 2.617 150 F HA 0.191 4.717 4.527 -0.000 0.000 0.325 150 F C -1.360 174.440 175.800 -0.001 0.000 1.179 150 F CA -0.775 57.223 58.000 -0.004 0.000 0.965 150 F CB 1.637 40.637 39.000 -0.001 0.000 1.232 150 F HN -0.005 nan 8.300 nan 0.000 0.461 151 D N 4.573 124.701 120.400 -0.453 0.000 2.420 151 D HA 0.470 5.110 4.640 -0.000 0.000 0.255 151 D C -0.090 175.870 176.300 -0.567 0.000 1.185 151 D CA -0.010 53.789 54.000 -0.336 0.000 0.904 151 D CB 1.285 41.973 40.800 -0.187 0.000 1.102 151 D HN 0.738 nan 8.370 nan 0.000 0.534 152 G N 1.401 109.917 108.800 -0.474 0.000 2.642 152 G HA2 0.176 4.136 3.960 -0.000 0.000 0.291 152 G HA3 0.176 4.136 3.960 -0.000 0.000 0.291 152 G C 0.595 175.348 174.900 -0.244 0.000 1.345 152 G CA -0.429 44.472 45.100 -0.332 0.000 1.043 152 G HN 0.343 nan 8.290 nan 0.000 0.528 153 D N -1.213 118.989 120.400 -0.330 0.000 2.312 153 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 153 D C 0.948 176.744 176.300 -0.841 0.000 0.964 153 D CA 1.299 54.923 54.000 -0.627 0.000 0.877 153 D CB 0.336 40.601 40.800 -0.892 0.000 0.924 153 D HN 0.434 nan 8.370 nan 0.000 0.515 154 Y N -2.082 118.025 120.300 -0.322 0.000 2.652 154 Y HA 0.160 4.710 4.550 -0.000 0.000 0.274 154 Y C 0.093 175.557 175.900 -0.727 0.000 1.148 154 Y CA -0.357 57.344 58.100 -0.665 0.000 1.219 154 Y CB 0.484 38.273 38.460 -1.119 0.000 1.337 154 Y HN -0.214 nan 8.280 nan 0.000 0.490 155 Y N 0.003 120.455 120.300 0.253 0.000 2.570 155 Y HA 0.752 5.302 4.550 -0.000 0.000 0.345 155 Y C -0.305 175.789 175.900 0.324 0.000 1.014 155 Y CA -1.870 56.359 58.100 0.215 0.000 1.063 155 Y CB 1.642 40.168 38.460 0.109 0.000 1.272 155 Y HN -0.294 nan 8.280 nan 0.000 0.477 156 R N 0.908 121.641 120.500 0.388 0.000 2.698 156 R HA 0.821 5.161 4.340 -0.000 0.000 0.275 156 R C -2.294 174.144 176.300 0.230 0.000 1.001 156 R CA -0.519 55.774 56.100 0.322 0.000 0.896 156 R CB 1.537 31.937 30.300 0.166 0.000 1.218 156 R HN 0.766 nan 8.270 nan 0.000 0.462 157 L N 2.207 123.570 121.223 0.233 0.000 2.422 157 L HA 0.595 4.935 4.340 -0.000 0.000 0.264 157 L C -1.110 175.825 176.870 0.108 0.000 0.984 157 L CA -1.086 53.831 54.840 0.129 0.000 0.819 157 L CB 2.232 44.345 42.059 0.090 0.000 1.330 157 L HN 0.431 nan 8.230 nan 0.000 0.410 158 K N 1.417 121.860 120.400 0.072 0.000 2.604 158 K HA 0.563 4.883 4.320 -0.000 0.000 0.247 158 K C 0.315 176.944 176.600 0.048 0.000 0.956 158 K CA 0.094 56.415 56.287 0.056 0.000 0.896 158 K CB 1.279 33.808 32.500 0.048 0.000 1.131 158 K HN 0.677 nan 8.250 nan 0.000 0.440 159 G N 2.691 111.517 108.800 0.043 0.000 2.321 159 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.287 159 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.287 159 G C 0.181 175.102 174.900 0.035 0.000 1.018 159 G CA 0.421 45.544 45.100 0.037 0.000 0.855 159 G HN 0.874 nan 8.290 nan 0.000 0.507 160 A N -0.423 122.411 122.820 0.024 0.000 2.363 160 A HA 0.806 5.126 4.320 -0.000 0.000 0.270 160 A C 0.594 178.150 177.584 -0.045 0.000 1.121 160 A CA 0.653 52.696 52.037 0.010 0.000 0.800 160 A CB 0.886 19.887 19.000 0.002 0.000 1.052 160 A HN 1.038 nan 8.150 nan 0.000 0.493 161 S N 1.071 116.719 115.700 -0.086 0.000 2.570 161 S HA 0.586 5.056 4.470 -0.000 0.000 0.286 161 S C -0.747 173.710 174.600 -0.238 0.000 1.099 161 S CA -0.526 57.512 58.200 -0.271 0.000 0.913 161 S CB 1.253 64.080 63.200 -0.622 0.000 1.085 161 S HN 0.519 nan 8.310 nan 0.000 0.480 162 I N 2.886 123.335 120.570 -0.201 0.000 2.312 162 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 162 I C -0.074 175.966 176.117 -0.128 0.000 1.008 162 I CA -0.343 60.928 61.300 -0.048 0.000 1.226 162 I CB 0.375 38.425 38.000 0.084 0.000 1.371 162 I HN 0.763 nan 8.210 nan 0.000 0.468 163 Y N 2.801 123.138 120.300 0.061 0.000 2.475 163 Y HA 0.060 4.610 4.550 -0.000 0.000 0.289 163 Y C 0.440 176.367 175.900 0.046 0.000 1.121 163 Y CA 0.555 58.684 58.100 0.047 0.000 1.257 163 Y CB 0.392 38.873 38.460 0.035 0.000 1.026 163 Y HN 0.421 nan 8.280 nan 0.000 0.555 164 D N 0.373 120.876 120.400 0.171 0.000 2.420 164 D HA 0.359 4.999 4.640 -0.000 0.000 0.255 164 D C -1.302 175.053 176.300 0.091 0.000 1.185 164 D CA 0.091 54.157 54.000 0.110 0.000 0.904 164 D CB 2.111 42.967 40.800 0.093 0.000 1.102 164 D HN -0.141 nan 8.370 nan 0.000 0.534 165 V N 2.678 122.634 119.914 0.070 0.000 2.851 165 V HA 0.446 4.566 4.120 -0.000 0.000 0.307 165 V C -2.642 173.462 176.094 0.016 0.000 1.129 165 V CA -1.797 60.536 62.300 0.055 0.000 0.932 165 V CB 2.610 34.514 31.823 0.135 0.000 1.024 165 V HN 0.168 nan 8.190 nan 0.000 0.426 166 P HA 0.252 nan 4.420 nan 0.000 0.269 166 P C -1.059 176.234 177.300 -0.012 0.000 1.209 166 P CA 0.027 63.112 63.100 -0.026 0.000 0.776 166 P CB 0.314 31.983 31.700 -0.052 0.000 0.876 167 D N 0.670 121.070 120.400 0.001 0.000 2.458 167 D HA 0.322 4.962 4.640 -0.000 0.000 0.243 167 D C 1.400 177.705 176.300 0.008 0.000 1.146 167 D CA 1.683 55.691 54.000 0.013 0.000 0.877 167 D CB -0.083 40.726 40.800 0.015 0.000 1.176 167 D HN 0.622 nan 8.370 nan 0.000 0.461 168 G N 2.033 110.847 108.800 0.023 0.000 2.199 168 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.254 168 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.254 168 G C 0.999 175.903 174.900 0.007 0.000 0.982 168 G CA 0.322 45.437 45.100 0.024 0.000 0.632 168 G HN 1.553 nan 8.290 nan 0.000 0.529 169 G N -1.733 107.049 108.800 -0.030 0.000 2.527 169 G HA2 0.069 4.029 3.960 -0.000 0.000 0.268 169 G HA3 0.069 4.029 3.960 -0.000 0.000 0.268 169 G C 0.026 174.703 174.900 -0.372 0.000 1.175 169 G CA 0.695 45.702 45.100 -0.155 0.000 0.962 169 G HN 1.626 nan 8.290 nan 0.000 0.560 170 V N 2.628 122.101 119.914 -0.735 0.000 2.444 170 V HA 0.555 4.675 4.120 -0.000 0.000 0.294 170 V C -2.019 173.824 176.094 -0.417 0.000 1.022 170 V CA -1.015 60.810 62.300 -0.791 0.000 0.850 170 V CB 1.944 32.794 31.823 -1.623 0.000 0.992 170 V HN 0.654 nan 8.190 nan 0.000 0.426 171 P HA 0.189 nan 4.420 nan 0.000 0.268 171 P C -0.769 176.657 177.300 0.209 0.000 1.204 171 P CA 0.027 63.189 63.100 0.103 0.000 0.768 171 P CB 0.636 32.474 31.700 0.231 0.000 0.842 172 V N 4.747 124.803 119.914 0.238 0.000 2.417 172 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 172 V C -0.463 175.819 176.094 0.313 0.000 1.024 172 V CA -0.504 61.965 62.300 0.282 0.000 0.861 172 V CB 0.540 32.507 31.823 0.241 0.000 0.985 172 V HN 0.444 nan 8.190 nan 0.000 0.436 173 Y N 4.500 124.860 120.300 0.100 0.000 2.331 173 Y HA 0.611 5.161 4.550 -0.000 0.000 0.338 173 Y C -0.033 175.911 175.900 0.075 0.000 0.992 173 Y CA -0.769 57.350 58.100 0.032 0.000 1.121 173 Y CB 1.959 40.376 38.460 -0.073 0.000 1.184 173 Y HN 0.480 nan 8.280 nan 0.000 0.469 174 I N 3.477 124.149 120.570 0.170 0.000 2.339 174 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 174 I C 0.003 176.220 176.117 0.167 0.000 0.994 174 I CA -0.173 61.240 61.300 0.189 0.000 1.191 174 I CB 1.405 39.509 38.000 0.172 0.000 1.343 174 I HN 0.635 nan 8.210 nan 0.000 0.458 175 A N 5.320 128.218 122.820 0.130 0.000 2.327 175 A HA 0.897 5.217 4.320 -0.000 0.000 0.283 175 A C -0.234 177.419 177.584 0.115 0.000 1.127 175 A CA -0.249 51.814 52.037 0.042 0.000 0.810 175 A CB 0.612 19.635 19.000 0.038 0.000 1.066 175 A HN 0.828 nan 8.150 nan 0.000 0.492 176 A N 0.886 123.772 122.820 0.109 0.000 2.486 176 A HA 0.657 4.976 4.320 -0.000 0.000 0.300 176 A C 0.414 178.067 177.584 0.115 0.000 1.048 176 A CA 0.002 52.138 52.037 0.165 0.000 0.696 176 A CB 1.242 20.425 19.000 0.304 0.000 1.278 176 A HN 1.655 nan 8.150 nan 0.000 0.405 177 G N 0.325 109.165 108.800 0.065 0.000 3.159 177 G HA2 0.501 4.461 3.960 -0.000 0.000 0.232 177 G HA3 0.501 4.461 3.960 -0.000 0.000 0.232 177 G C 0.451 175.334 174.900 -0.029 0.000 1.116 177 G CA 0.600 45.718 45.100 0.028 0.000 0.767 177 G HN 1.462 nan 8.290 nan 0.000 0.547 178 G N -0.525 108.256 108.800 -0.031 0.000 2.682 178 G HA2 0.568 4.527 3.960 -0.000 0.000 0.290 178 G HA3 0.568 4.527 3.960 -0.000 0.000 0.290 178 G C -2.406 172.462 174.900 -0.053 0.000 1.425 178 G CA -0.730 44.321 45.100 -0.083 0.000 0.807 178 G HN -0.169 nan 8.290 nan 0.000 0.482 179 P HA 0.112 nan 4.420 nan 0.000 0.231 179 P C 1.619 178.915 177.300 -0.008 0.000 1.168 179 P CA 1.100 64.176 63.100 -0.039 0.000 0.779 179 P CB 0.520 32.193 31.700 -0.046 0.000 0.844 180 A N 0.307 123.118 122.820 -0.016 0.000 1.872 180 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 180 A C 2.270 179.827 177.584 -0.046 0.000 1.187 180 A CA 1.728 53.795 52.037 0.051 0.000 0.614 180 A CB -1.506 17.566 19.000 0.120 0.000 0.826 180 A HN 0.054 nan 8.150 nan 0.000 0.442 181 V N -0.130 119.657 119.914 -0.210 0.000 2.548 181 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 181 V C 2.947 179.115 176.094 0.124 0.000 1.055 181 V CA 1.483 63.667 62.300 -0.194 0.000 1.065 181 V CB -1.254 30.456 31.823 -0.188 0.000 0.681 181 V HN 0.574 nan 8.190 nan 0.000 0.462 182 A N 0.441 123.314 122.820 0.088 0.000 1.940 182 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 182 A C 2.335 179.899 177.584 -0.033 0.000 1.176 182 A CA 2.307 54.359 52.037 0.025 0.000 0.631 182 A CB -0.458 18.501 19.000 -0.069 0.000 0.814 182 A HN 0.546 nan 8.150 nan 0.000 0.446 183 K N -1.749 118.678 120.400 0.044 0.000 2.026 183 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 183 K C 1.948 178.642 176.600 0.157 0.000 1.048 183 K CA 1.687 58.018 56.287 0.072 0.000 0.929 183 K CB -0.444 32.117 32.500 0.103 0.000 0.713 183 K HN 0.471 nan 8.250 nan 0.000 0.439 184 Y N 1.103 121.498 120.300 0.158 0.000 2.114 184 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 184 Y C 1.974 177.952 175.900 0.130 0.000 1.165 184 Y CA 1.576 59.798 58.100 0.204 0.000 1.148 184 Y CB -0.789 37.919 38.460 0.414 0.000 0.972 184 Y HN 0.180 nan 8.280 nan 0.000 0.504 185 A N 0.209 123.021 122.820 -0.015 0.000 1.917 185 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 185 A C 2.551 180.050 177.584 -0.141 0.000 1.182 185 A CA 2.014 53.995 52.037 -0.094 0.000 0.633 185 A CB -1.744 17.342 19.000 0.144 0.000 0.819 185 A HN 0.615 nan 8.150 nan 0.000 0.448 186 G N -0.798 107.926 108.800 -0.127 0.000 2.422 186 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 186 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 186 G C 1.757 176.604 174.900 -0.089 0.000 1.146 186 G CA 0.840 45.868 45.100 -0.121 0.000 0.769 186 G HN 0.589 nan 8.290 nan 0.000 0.547 187 R N 0.031 120.489 120.500 -0.070 0.000 2.119 187 R HA 0.241 4.581 4.340 -0.000 0.000 0.222 187 R C 2.347 178.595 176.300 -0.085 0.000 1.088 187 R CA 1.088 57.163 56.100 -0.041 0.000 0.984 187 R CB -0.001 30.320 30.300 0.035 0.000 0.884 187 R HN 0.381 nan 8.270 nan 0.000 0.447 188 A N 0.342 123.035 122.820 -0.211 0.000 2.140 188 A HA 0.272 4.592 4.320 -0.000 0.000 0.199 188 A C 0.976 178.432 177.584 -0.215 0.000 1.416 188 A CA 0.175 52.065 52.037 -0.245 0.000 1.018 188 A CB 0.420 19.153 19.000 -0.446 0.000 1.117 188 A HN 0.255 nan 8.150 nan 0.000 0.480 189 G N 0.124 108.782 108.800 -0.237 0.000 2.442 189 G HA2 0.365 4.325 3.960 -0.000 0.000 0.249 189 G HA3 0.365 4.325 3.960 -0.000 0.000 0.249 189 G C -0.103 174.715 174.900 -0.138 0.000 1.263 189 G CA 0.018 45.023 45.100 -0.159 0.000 0.846 189 G HN 0.181 nan 8.290 nan 0.000 0.555 190 D N 1.249 121.574 120.400 -0.125 0.000 2.224 190 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 190 D C 1.373 177.415 176.300 -0.430 0.000 0.965 190 D CA 1.391 55.291 54.000 -0.167 0.000 0.852 190 D CB 0.526 41.301 40.800 -0.042 0.000 0.947 190 D HN 0.503 nan 8.370 nan 0.000 0.494 191 G N -0.426 107.945 108.800 -0.715 0.000 2.708 191 G HA2 0.462 4.421 3.960 -0.000 0.000 0.289 191 G HA3 0.462 4.421 3.960 -0.000 0.000 0.289 191 G C -1.986 172.663 174.900 -0.417 0.000 1.416 191 G CA -0.709 43.761 45.100 -1.050 0.000 0.829 191 G HN 0.025 nan 8.290 nan 0.000 0.480 192 F N 0.249 119.976 119.950 -0.371 0.000 2.556 192 F HA 0.796 5.323 4.527 -0.000 0.000 0.314 192 F C -1.236 174.544 175.800 -0.032 0.000 1.106 192 F CA -1.547 56.377 58.000 -0.128 0.000 0.911 192 F CB 1.655 40.601 39.000 -0.089 0.000 1.190 192 F HN 0.347 nan 8.300 nan 0.000 0.448 193 I N 6.533 126.700 120.570 -0.672 0.000 2.436 193 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 193 I C -0.578 175.024 176.117 -0.859 0.000 1.010 193 I CA -0.710 60.214 61.300 -0.626 0.000 1.098 193 I CB 1.343 39.231 38.000 -0.187 0.000 1.266 193 I HN 0.891 nan 8.210 nan 0.000 0.434 194 C N 2.245 121.115 119.300 -0.718 0.000 2.973 194 C HA 0.967 5.427 4.460 -0.000 0.000 0.329 194 C C 0.261 175.147 174.990 -0.174 0.000 1.327 194 C CA -0.588 58.229 59.018 -0.336 0.000 1.632 194 C CB 1.441 29.112 27.740 -0.115 0.000 2.098 194 C HN 0.829 nan 8.230 nan 0.000 0.469 195 T N -0.680 113.842 114.554 -0.054 0.000 2.887 195 T HA 0.691 5.040 4.350 -0.000 0.000 0.288 195 T C 0.010 174.682 174.700 -0.047 0.000 1.021 195 T CA 0.219 62.250 62.100 -0.115 0.000 1.000 195 T CB 1.276 70.071 68.868 -0.121 0.000 1.034 195 T HN 1.708 nan 8.240 nan 0.000 0.467 196 S N 1.136 116.665 115.700 -0.284 0.000 2.617 196 S HA 0.552 5.022 4.470 -0.000 0.000 0.259 196 S C 1.549 176.112 174.600 -0.063 0.000 1.301 196 S CA 0.214 58.176 58.200 -0.397 0.000 0.984 196 S CB -0.172 62.570 63.200 -0.764 0.000 0.954 196 S HN 2.513 nan 8.310 nan 0.000 0.572 197 G N 0.437 109.311 108.800 0.123 0.000 2.179 197 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 197 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 197 G C 0.394 175.406 174.900 0.186 0.000 0.977 197 G CA 0.504 45.681 45.100 0.128 0.000 0.641 197 G HN 0.732 nan 8.290 nan 0.000 0.533 198 K N 0.459 121.057 120.400 0.330 0.000 2.397 198 K HA 0.481 4.801 4.320 -0.000 0.000 0.202 198 K C 1.034 177.743 176.600 0.182 0.000 1.022 198 K CA 0.421 56.818 56.287 0.184 0.000 1.141 198 K CB 0.560 33.100 32.500 0.067 0.000 0.857 198 K HN 1.462 nan 8.250 nan 0.000 0.514 199 G N 1.576 110.581 108.800 0.342 0.000 2.784 199 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 199 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 199 G C 0.188 175.215 174.900 0.211 0.000 1.156 199 G CA -0.478 44.752 45.100 0.217 0.000 0.757 199 G HN 0.191 nan 8.290 nan 0.000 0.642 200 E N 0.693 120.935 120.200 0.070 0.000 2.086 200 E HA -0.290 4.060 4.350 -0.000 0.000 0.205 200 E C 2.715 179.110 176.600 -0.342 0.000 1.027 200 E CA 3.184 59.415 56.400 -0.282 0.000 0.830 200 E CB -0.114 29.443 29.700 -0.238 0.000 0.751 200 E HN 1.045 nan 8.360 nan 0.000 0.456 201 E N 0.957 121.035 120.200 -0.203 0.000 2.085 201 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 201 E C 1.927 178.390 176.600 -0.230 0.000 0.994 201 E CA 1.457 57.735 56.400 -0.204 0.000 0.801 201 E CB -1.111 28.509 29.700 -0.133 0.000 0.743 201 E HN 0.306 nan 8.360 nan 0.000 0.453 202 L N -0.421 120.636 121.223 -0.277 0.000 2.043 202 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 202 L C 2.452 179.037 176.870 -0.475 0.000 1.075 202 L CA 2.248 56.830 54.840 -0.431 0.000 0.752 202 L CB -0.581 41.097 42.059 -0.635 0.000 0.891 202 L HN 0.531 nan 8.230 nan 0.000 0.432 203 Y N -0.973 119.263 120.300 -0.106 0.000 2.231 203 Y HA -0.069 4.480 4.550 -0.000 0.000 0.294 203 Y C 2.771 178.584 175.900 -0.145 0.000 1.120 203 Y CA 1.394 59.470 58.100 -0.040 0.000 1.141 203 Y CB -1.350 37.176 38.460 0.110 0.000 1.022 203 Y HN 0.309 nan 8.280 nan 0.000 0.523 204 T N -2.267 112.150 114.554 -0.229 0.000 2.942 204 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 204 T C 1.378 175.981 174.700 -0.162 0.000 1.062 204 T CA 1.402 63.336 62.100 -0.276 0.000 1.139 204 T CB -0.096 68.455 68.868 -0.528 0.000 0.883 204 T HN 0.366 nan 8.240 nan 0.000 0.468 205 E N 0.256 120.358 120.200 -0.163 0.000 2.447 205 E HA 0.248 4.598 4.350 -0.000 0.000 0.204 205 E C 2.180 178.720 176.600 -0.101 0.000 0.977 205 E CA 0.513 56.841 56.400 -0.120 0.000 0.950 205 E CB 0.455 30.082 29.700 -0.122 0.000 0.975 205 E HN 0.648 nan 8.360 nan 0.000 0.496 206 K N 0.549 120.881 120.400 -0.114 0.000 2.431 206 K HA 0.290 4.610 4.320 -0.000 0.000 0.213 206 K C 0.998 177.546 176.600 -0.086 0.000 1.258 206 K CA 0.033 56.259 56.287 -0.101 0.000 0.845 206 K CB -0.446 31.981 32.500 -0.122 0.000 1.498 206 K HN -0.117 nan 8.250 nan 0.000 0.451 210 A N 0.391 123.156 122.820 -0.091 0.000 1.902 210 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 210 A C 2.092 179.601 177.584 -0.125 0.000 1.181 210 A CA 2.182 54.167 52.037 -0.087 0.000 0.623 210 A CB -1.035 17.919 19.000 -0.077 0.000 0.818 210 A HN 0.054 nan 8.150 nan 0.000 0.443 211 V N -0.110 119.667 119.914 -0.230 0.000 2.237 211 V HA -0.304 3.816 4.120 -0.000 0.000 0.245 211 V C 2.620 178.617 176.094 -0.163 0.000 1.046 211 V CA 2.407 64.533 62.300 -0.290 0.000 1.007 211 V CB -0.889 30.616 31.823 -0.531 0.000 0.638 211 V HN 0.535 nan 8.190 nan 0.000 0.445 212 R N 0.013 120.437 120.500 -0.125 0.000 2.096 212 R HA -0.238 4.102 4.340 -0.000 0.000 0.240 212 R C 2.429 178.698 176.300 -0.053 0.000 1.139 212 R CA 2.051 58.107 56.100 -0.073 0.000 0.952 212 R CB -0.432 29.838 30.300 -0.051 0.000 0.854 212 R HN 0.744 nan 8.270 nan 0.000 0.436 213 E N -0.210 119.960 120.200 -0.050 0.000 2.106 213 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 213 E C 1.946 178.535 176.600 -0.019 0.000 0.984 213 E CA 1.361 57.744 56.400 -0.028 0.000 0.806 213 E CB -0.163 29.524 29.700 -0.023 0.000 0.750 213 E HN 0.430 nan 8.360 nan 0.000 0.458 214 G N 0.521 109.304 108.800 -0.028 0.000 2.421 214 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 214 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 214 G C 1.642 176.530 174.900 -0.022 0.000 1.143 214 G CA 0.677 45.771 45.100 -0.010 0.000 0.784 214 G HN 0.405 nan 8.290 nan 0.000 0.541 215 A N 1.286 124.080 122.820 -0.044 0.000 1.898 215 A HA 0.317 4.637 4.320 -0.000 0.000 0.216 215 A C 2.810 180.381 177.584 -0.023 0.000 1.181 215 A CA 2.086 54.099 52.037 -0.040 0.000 0.620 215 A CB -0.790 18.179 19.000 -0.051 0.000 0.819 215 A HN 0.705 nan 8.150 nan 0.000 0.442 216 A N 0.003 122.811 122.820 -0.020 0.000 1.908 216 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 216 A C 2.514 180.096 177.584 -0.003 0.000 1.181 216 A CA 2.261 54.291 52.037 -0.011 0.000 0.627 216 A CB -1.063 17.931 19.000 -0.010 0.000 0.818 216 A HN 1.058 nan 8.150 nan 0.000 0.445 217 A N -0.168 122.653 122.820 0.001 0.000 1.877 217 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 217 A C 2.293 179.884 177.584 0.011 0.000 1.186 217 A CA 1.960 54.003 52.037 0.010 0.000 0.620 217 A CB -0.972 18.041 19.000 0.021 0.000 0.822 217 A HN 1.208 nan 8.150 nan 0.000 0.443 218 A N -0.693 122.132 122.820 0.008 0.000 2.261 218 A HA 0.213 4.533 4.320 -0.000 0.000 0.208 218 A C 0.378 177.964 177.584 0.002 0.000 1.223 218 A CA 0.756 52.798 52.037 0.008 0.000 0.833 218 A CB -0.617 18.385 19.000 0.004 0.000 0.830 218 A HN 0.538 nan 8.150 nan 0.000 0.483 219 D N -0.637 119.764 120.400 0.001 0.000 2.860 219 D HA -0.203 4.437 4.640 -0.000 0.000 0.229 219 D C 0.548 176.846 176.300 -0.004 0.000 1.169 219 D CA 1.312 55.311 54.000 -0.001 0.000 0.737 219 D CB -0.753 40.049 40.800 0.002 0.000 1.080 219 D HN 0.692 nan 8.370 nan 0.000 0.424 220 R N 0.334 120.829 120.500 -0.009 0.000 2.527 220 R HA 0.567 4.907 4.340 -0.000 0.000 0.236 220 R C 0.649 176.940 176.300 -0.015 0.000 1.257 220 R CA -0.444 55.649 56.100 -0.013 0.000 1.088 220 R CB 0.440 30.727 30.300 -0.021 0.000 1.396 220 R HN 0.065 nan 8.270 nan 0.000 0.571 221 S N -0.645 115.044 115.700 -0.018 0.000 2.557 221 S HA 0.175 4.644 4.470 -0.000 0.000 0.291 221 S C 0.645 175.230 174.600 -0.025 0.000 1.116 221 S CA -0.975 57.214 58.200 -0.018 0.000 0.992 221 S CB 1.818 65.012 63.200 -0.010 0.000 1.028 221 S HN 0.510 nan 8.310 nan 0.000 0.484 222 V N -0.715 119.182 119.914 -0.028 0.000 3.241 222 V HA -0.113 4.007 4.120 -0.000 0.000 0.269 222 V C 1.932 178.014 176.094 -0.020 0.000 1.151 222 V CA 1.563 63.842 62.300 -0.035 0.000 1.158 222 V CB -1.152 30.645 31.823 -0.043 0.000 0.764 222 V HN 0.976 nan 8.190 nan 0.000 0.508 223 D N 2.564 122.957 120.400 -0.011 0.000 2.123 223 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 223 D C 1.990 178.285 176.300 -0.008 0.000 0.992 223 D CA 1.869 55.867 54.000 -0.004 0.000 0.833 223 D CB -0.673 40.127 40.800 -0.000 0.000 0.954 223 D HN 0.526 nan 8.370 nan 0.000 0.455 224 G N 0.241 109.031 108.800 -0.017 0.000 2.920 224 G HA2 0.195 4.155 3.960 -0.000 0.000 0.208 224 G HA3 0.195 4.155 3.960 -0.000 0.000 0.208 224 G C 0.911 175.786 174.900 -0.043 0.000 1.159 224 G CA -0.288 44.799 45.100 -0.022 0.000 0.784 224 G HN 0.310 nan 8.290 nan 0.000 0.535 225 I N 1.022 121.561 120.570 -0.052 0.000 2.321 225 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 225 I C -0.702 175.366 176.117 -0.081 0.000 0.998 225 I CA -1.006 60.238 61.300 -0.093 0.000 1.227 225 I CB 1.567 39.512 38.000 -0.092 0.000 1.368 225 I HN -0.193 nan 8.210 nan 0.000 0.466 226 D N 7.206 127.518 120.400 -0.147 0.000 2.426 226 D HA 0.056 4.696 4.640 -0.000 0.000 0.261 226 D C -0.077 176.178 176.300 -0.076 0.000 1.245 226 D CA 0.656 54.605 54.000 -0.085 0.000 0.917 226 D CB 0.591 41.347 40.800 -0.073 0.000 1.123 226 D HN 0.406 nan 8.370 nan 0.000 0.508 230 E N 7.882 127.890 120.200 -0.321 0.000 1.932 230 E HA 0.282 4.632 4.350 -0.000 0.000 0.275 230 E C -0.468 175.889 176.600 -0.405 0.000 1.159 230 E CA -0.441 55.756 56.400 -0.338 0.000 0.905 230 E CB 0.591 30.128 29.700 -0.272 0.000 1.059 230 E HN 0.289 nan 8.360 nan 0.000 0.400 231 I N 4.322 124.614 120.570 -0.463 0.000 2.494 231 I HA -0.016 4.154 4.170 -0.000 0.000 0.289 231 I C 0.498 176.452 176.117 -0.273 0.000 1.106 231 I CA -0.051 61.004 61.300 -0.407 0.000 1.369 231 I CB -0.111 37.684 38.000 -0.340 0.000 1.410 231 I HN 0.151 nan 8.210 nan 0.000 0.523 232 K N 8.018 128.169 120.400 -0.415 0.000 2.262 232 K HA 0.392 4.712 4.320 -0.000 0.000 0.288 232 K C -0.370 176.184 176.600 -0.077 0.000 1.090 232 K CA -0.158 55.738 56.287 -0.652 0.000 0.918 232 K CB 1.273 32.907 32.500 -1.442 0.000 1.139 232 K HN 0.587 nan 8.250 nan 0.000 0.462 233 I N 0.632 121.350 120.570 0.247 0.000 2.478 233 I HA 0.123 4.293 4.170 -0.000 0.000 0.287 233 I C -0.879 175.456 176.117 0.363 0.000 1.042 233 I CA -0.229 61.280 61.300 0.349 0.000 1.067 233 I CB 1.789 40.007 38.000 0.363 0.000 1.233 233 I HN 0.359 nan 8.210 nan 0.000 0.431 234 S N 7.067 122.963 115.700 0.327 0.000 2.426 234 S HA 0.349 4.819 4.470 -0.000 0.000 0.236 234 S C -1.249 173.491 174.600 0.234 0.000 1.368 234 S CA -0.369 57.929 58.200 0.163 0.000 1.154 234 S CB 0.061 63.241 63.200 -0.034 0.000 1.037 234 S HN 0.532 nan 8.310 nan 0.000 0.481 235 Y N 3.782 124.188 120.300 0.178 0.000 2.335 235 Y HA 0.643 5.193 4.550 -0.000 0.000 0.339 235 Y C -0.382 175.606 175.900 0.147 0.000 0.987 235 Y CA -0.796 57.406 58.100 0.170 0.000 1.140 235 Y CB 0.840 39.428 38.460 0.213 0.000 1.173 235 Y HN 0.546 nan 8.280 nan 0.000 0.486 236 D N 8.339 128.451 120.400 -0.481 0.000 2.871 236 D HA 0.161 4.801 4.640 -0.000 0.000 0.209 236 D C -2.377 173.690 176.300 -0.387 0.000 1.292 236 D CA -1.498 52.244 54.000 -0.430 0.000 0.869 236 D CB 2.860 43.569 40.800 -0.152 0.000 1.663 236 D HN 0.248 nan 8.370 nan 0.000 0.557 237 P HA -0.141 nan 4.420 nan 0.000 0.217 237 P C 0.249 177.487 177.300 -0.103 0.000 1.148 237 P CA 1.087 64.073 63.100 -0.190 0.000 0.834 237 P CB 0.235 31.858 31.700 -0.129 0.000 0.783 238 D N -0.610 119.734 120.400 -0.094 0.000 2.347 238 D HA 0.110 4.750 4.640 -0.000 0.000 0.235 238 D C -1.751 174.521 176.300 -0.046 0.000 1.149 238 D CA -2.543 51.425 54.000 -0.052 0.000 0.850 238 D CB 0.778 41.555 40.800 -0.038 0.000 1.061 238 D HN -0.031 nan 8.370 nan 0.000 0.487 239 P HA -0.030 nan 4.420 nan 0.000 0.223 239 P C 0.962 178.258 177.300 -0.007 0.000 1.151 239 P CA 1.066 64.160 63.100 -0.010 0.000 0.787 239 P CB 0.247 31.949 31.700 0.003 0.000 0.788 240 E N -0.262 119.932 120.200 -0.010 0.000 2.158 240 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 240 E C 1.831 178.423 176.600 -0.013 0.000 0.982 240 E CA 0.726 57.121 56.400 -0.008 0.000 0.823 240 E CB -1.402 28.294 29.700 -0.005 0.000 0.766 240 E HN 0.073 nan 8.360 nan 0.000 0.468 241 L N 0.188 121.400 121.223 -0.018 0.000 2.109 241 L HA 0.386 4.726 4.340 -0.000 0.000 0.207 241 L C 1.875 178.727 176.870 -0.031 0.000 1.086 241 L CA 1.060 55.888 54.840 -0.019 0.000 0.760 241 L CB -0.592 41.455 42.059 -0.020 0.000 0.910 241 L HN 0.427 nan 8.230 nan 0.000 0.437 245 N N 1.104 119.757 118.700 -0.079 0.000 2.272 245 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 245 N C 1.536 176.925 175.510 -0.203 0.000 1.014 245 N CA 1.926 54.915 53.050 -0.102 0.000 0.870 245 N CB -0.459 37.968 38.487 -0.100 0.000 0.975 245 N HN 0.592 nan 8.380 nan 0.000 0.433 246 T N -2.207 112.145 114.554 -0.337 0.000 3.113 246 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 246 T C 1.798 176.395 174.700 -0.171 0.000 1.143 246 T CA 0.381 62.164 62.100 -0.527 0.000 1.090 246 T CB 0.088 68.504 68.868 -0.754 0.000 0.922 246 T HN 0.153 nan 8.240 nan 0.000 0.521 247 R N 0.010 120.465 120.500 -0.075 0.000 2.094 247 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 247 R C 2.051 178.332 176.300 -0.031 0.000 1.137 247 R CA 1.774 57.858 56.100 -0.027 0.000 0.943 247 R CB -0.711 29.587 30.300 -0.003 0.000 0.850 247 R HN 0.487 nan 8.270 nan 0.000 0.433 248 F N -0.503 119.337 119.950 -0.185 0.000 2.236 248 F HA -0.204 4.323 4.527 -0.000 0.000 0.302 248 F C 0.716 176.164 175.800 -0.586 0.000 1.073 248 F CA 1.412 59.185 58.000 -0.380 0.000 1.336 248 F CB -0.007 38.698 39.000 -0.492 0.000 1.040 248 F HN 0.122 nan 8.300 nan 0.000 0.507 249 W N -0.410 120.918 121.300 0.047 0.000 3.330 249 W HA 0.385 5.045 4.660 -0.000 0.000 0.348 249 W C 2.029 178.544 176.519 -0.005 0.000 1.205 249 W CA 0.308 57.699 57.345 0.075 0.000 1.841 249 W CB -0.672 28.969 29.460 0.302 0.000 1.084 249 W HN 0.029 nan 8.180 nan 0.000 0.665 250 A N 1.636 124.469 122.820 0.021 0.000 1.940 250 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 250 A C -0.236 177.290 177.584 -0.096 0.000 1.190 250 A CA 1.857 53.876 52.037 -0.029 0.000 0.647 250 A CB -1.749 17.201 19.000 -0.083 0.000 0.821 250 A HN 0.118 nan 8.150 nan 0.000 0.457 251 P HA -0.122 nan 4.420 nan 0.000 0.218 251 P C 1.072 178.114 177.300 -0.430 0.000 1.148 251 P CA 0.704 63.605 63.100 -0.331 0.000 0.822 251 P CB -0.086 31.349 31.700 -0.442 0.000 0.784 252 L N -1.235 119.798 121.223 -0.316 0.000 2.456 252 L HA -0.038 4.302 4.340 -0.000 0.000 0.224 252 L C 1.841 178.623 176.870 -0.146 0.000 1.148 252 L CA 1.671 56.354 54.840 -0.262 0.000 0.825 252 L CB -1.432 40.591 42.059 -0.059 0.000 0.937 252 L HN -0.098 nan 8.230 nan 0.000 0.450 253 S N -1.184 114.472 115.700 -0.074 0.000 2.575 253 S HA 0.237 4.707 4.470 -0.000 0.000 0.215 253 S C 0.890 175.446 174.600 -0.074 0.000 0.966 253 S CA -0.238 57.940 58.200 -0.036 0.000 0.911 253 S CB -0.042 63.176 63.200 0.029 0.000 0.780 253 S HN 0.179 nan 8.310 nan 0.000 0.514 254 L N 1.906 123.051 121.223 -0.129 0.000 2.475 254 L HA 0.230 4.570 4.340 -0.000 0.000 0.250 254 L C 1.287 178.083 176.870 -0.124 0.000 1.224 254 L CA -0.624 54.142 54.840 -0.123 0.000 0.821 254 L CB -0.112 41.859 42.059 -0.147 0.000 1.141 254 L HN 0.135 nan 8.230 nan 0.000 0.494 255 T N -2.037 112.459 114.554 -0.097 0.000 2.856 255 T HA 0.232 4.581 4.350 -0.000 0.000 0.306 255 T C 1.072 175.695 174.700 -0.128 0.000 1.062 255 T CA -0.186 61.863 62.100 -0.085 0.000 1.083 255 T CB 1.185 70.024 68.868 -0.049 0.000 0.984 255 T HN 0.650 nan 8.240 nan 0.000 0.542 256 A N 1.150 123.909 122.820 -0.102 0.000 1.933 256 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 256 A C 2.631 180.171 177.584 -0.074 0.000 1.175 256 A CA 2.031 53.987 52.037 -0.135 0.000 0.628 256 A CB -1.772 17.260 19.000 0.053 0.000 0.814 256 A HN 1.166 nan 8.150 nan 0.000 0.444 257 E N -0.355 119.859 120.200 0.022 0.000 2.072 257 E HA -0.249 4.100 4.350 -0.000 0.000 0.191 257 E C 1.983 178.609 176.600 0.043 0.000 0.985 257 E CA 1.504 57.953 56.400 0.082 0.000 0.801 257 E CB -0.778 28.962 29.700 0.067 0.000 0.750 257 E HN 0.842 nan 8.360 nan 0.000 0.452 258 Q N -0.374 119.414 119.800 -0.020 0.000 2.050 258 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 258 Q C 2.519 178.489 176.000 -0.050 0.000 0.980 258 Q CA 1.803 57.586 55.803 -0.033 0.000 0.840 258 Q CB -0.129 28.575 28.738 -0.057 0.000 0.898 258 Q HN 0.473 nan 8.270 nan 0.000 0.424 259 K N -0.456 119.852 120.400 -0.154 0.000 2.097 259 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 259 K C 1.717 178.322 176.600 0.008 0.000 1.049 259 K CA 1.047 57.233 56.287 -0.168 0.000 0.933 259 K CB 0.030 32.260 32.500 -0.450 0.000 0.717 259 K HN 0.347 nan 8.250 nan 0.000 0.442 260 H N -1.369 117.803 119.070 0.170 0.000 2.592 260 H HA 0.211 4.767 4.556 -0.000 0.000 0.265 260 H C 1.326 176.709 175.328 0.092 0.000 0.955 260 H CA 0.428 56.590 56.048 0.190 0.000 1.175 260 H CB 0.872 30.804 29.762 0.284 0.000 1.433 260 H HN 0.025 nan 8.280 nan 0.000 0.537 261 S N -0.049 115.733 115.700 0.135 0.000 2.575 261 S HA 0.209 4.679 4.470 -0.000 0.000 0.230 261 S C 0.926 175.484 174.600 -0.069 0.000 1.062 261 S CA -0.333 57.900 58.200 0.054 0.000 0.913 261 S CB 1.041 64.367 63.200 0.209 0.000 0.837 261 S HN 0.087 nan 8.310 nan 0.000 0.487 262 I N 4.145 124.693 120.570 -0.036 0.000 2.662 262 I HA -0.030 4.140 4.170 -0.000 0.000 0.285 262 I C -0.076 175.977 176.117 -0.106 0.000 1.161 262 I CA 0.206 61.478 61.300 -0.048 0.000 1.415 262 I CB 0.429 38.421 38.000 -0.014 0.000 1.385 262 I HN 0.245 nan 8.210 nan 0.000 0.552 263 D N 3.741 124.072 120.400 -0.114 0.000 2.755 263 D HA 0.165 4.805 4.640 -0.000 0.000 0.257 263 D C -0.496 175.748 176.300 -0.093 0.000 1.291 263 D CA -0.306 53.604 54.000 -0.149 0.000 0.836 263 D CB 0.192 40.890 40.800 -0.170 0.000 1.059 263 D HN 0.286 nan 8.370 nan 0.000 0.486 264 D N 0.702 121.062 120.400 -0.067 0.000 2.613 264 D HA 0.137 4.777 4.640 -0.000 0.000 0.230 264 D C -2.197 174.077 176.300 -0.044 0.000 1.365 264 D CA -1.576 52.390 54.000 -0.056 0.000 0.976 264 D CB 2.468 43.236 40.800 -0.053 0.000 1.415 264 D HN -0.165 nan 8.370 nan 0.000 0.589 265 P HA 0.033 nan 4.420 nan 0.000 0.229 265 P C 1.605 178.889 177.300 -0.027 0.000 1.160 265 P CA 0.133 63.223 63.100 -0.017 0.000 0.777 265 P CB 0.844 32.548 31.700 0.006 0.000 0.814 266 I N 0.724 121.253 120.570 -0.068 0.000 2.286 266 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 266 I C 1.739 177.826 176.117 -0.049 0.000 1.104 266 I CA 0.978 62.236 61.300 -0.071 0.000 1.397 266 I CB -0.598 37.333 38.000 -0.115 0.000 1.072 266 I HN 0.093 nan 8.210 nan 0.000 0.417 270 K N 1.129 121.501 120.400 -0.047 0.000 1.991 270 K HA -0.079 4.241 4.320 -0.000 0.000 0.212 270 K C 2.102 178.677 176.600 -0.041 0.000 1.049 270 K CA 1.630 57.892 56.287 -0.041 0.000 0.932 270 K CB -0.186 32.294 32.500 -0.034 0.000 0.717 270 K HN 0.182 nan 8.250 nan 0.000 0.441 271 A N 1.420 124.215 122.820 -0.041 0.000 1.940 271 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 271 A C 2.345 179.897 177.584 -0.052 0.000 1.176 271 A CA 2.091 54.103 52.037 -0.042 0.000 0.631 271 A CB -0.747 18.228 19.000 -0.041 0.000 0.814 271 A HN 0.393 nan 8.150 nan 0.000 0.446 272 A N -0.391 122.389 122.820 -0.067 0.000 1.855 272 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 272 A C 1.595 179.137 177.584 -0.070 0.000 1.191 272 A CA 1.623 53.610 52.037 -0.083 0.000 0.613 272 A CB -0.434 18.495 19.000 -0.119 0.000 0.829 272 A HN 0.403 nan 8.150 nan 0.000 0.442 273 D N -0.129 120.230 120.400 -0.068 0.000 2.336 273 D HA 0.250 4.890 4.640 -0.000 0.000 0.229 273 D C 1.436 177.712 176.300 -0.039 0.000 1.061 273 D CA 0.821 54.787 54.000 -0.057 0.000 0.875 273 D CB 0.153 40.916 40.800 -0.062 0.000 0.904 273 D HN 0.420 nan 8.370 nan 0.000 0.525 274 A N 0.022 122.821 122.820 -0.036 0.000 2.251 274 A HA 0.134 4.453 4.320 -0.000 0.000 0.209 274 A C 0.988 178.559 177.584 -0.021 0.000 1.187 274 A CA -0.076 51.946 52.037 -0.026 0.000 0.823 274 A CB -0.037 18.948 19.000 -0.024 0.000 0.846 274 A HN 0.144 nan 8.150 nan 0.000 0.486 275 L N 2.011 123.220 121.223 -0.024 0.000 2.326 275 L HA 0.297 4.637 4.340 -0.000 0.000 0.278 275 L C -1.965 174.899 176.870 -0.011 0.000 1.092 275 L CA -1.963 52.868 54.840 -0.015 0.000 0.810 275 L CB 0.839 42.889 42.059 -0.014 0.000 1.153 275 L HN 0.139 nan 8.230 nan 0.000 0.439 276 P HA 0.048 nan 4.420 nan 0.000 0.274 276 P C 0.740 178.043 177.300 0.004 0.000 1.237 276 P CA -0.485 62.615 63.100 -0.001 0.000 0.793 276 P CB 1.365 33.068 31.700 0.004 0.000 0.977 277 I N 1.291 121.862 120.570 0.001 0.000 2.423 277 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 277 I C 1.743 177.869 176.117 0.014 0.000 1.151 277 I CA 1.748 63.048 61.300 0.000 0.000 1.421 277 I CB -0.707 37.288 38.000 -0.008 0.000 1.079 277 I HN 0.308 nan 8.210 nan 0.000 0.431 278 E N -0.550 119.662 120.200 0.019 0.000 2.208 278 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 278 E C 2.044 178.671 176.600 0.045 0.000 0.988 278 E CA 0.700 57.118 56.400 0.032 0.000 0.828 278 E CB -0.147 29.569 29.700 0.027 0.000 0.763 278 E HN 0.460 nan 8.360 nan 0.000 0.478 279 Q N 0.054 119.878 119.800 0.039 0.000 2.163 279 Q HA 0.090 4.430 4.340 -0.000 0.000 0.198 279 Q C 1.822 177.864 176.000 0.070 0.000 0.954 279 Q CA 0.790 56.620 55.803 0.045 0.000 0.851 279 Q CB 0.059 28.813 28.738 0.026 0.000 0.928 279 Q HN 0.291 nan 8.270 nan 0.000 0.459 280 I N 0.233 120.845 120.570 0.070 0.000 2.163 280 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 280 I C 2.081 178.332 176.117 0.223 0.000 1.085 280 I CA 1.269 62.640 61.300 0.118 0.000 1.347 280 I CB -0.476 37.565 38.000 0.068 0.000 1.044 280 I HN 0.198 nan 8.210 nan 0.000 0.408 281 A N 0.899 123.810 122.820 0.153 0.000 2.070 281 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 281 A C 2.557 180.288 177.584 0.245 0.000 1.159 281 A CA 2.079 54.232 52.037 0.194 0.000 0.656 281 A CB -0.859 18.196 19.000 0.091 0.000 0.800 281 A HN 0.422 nan 8.150 nan 0.000 0.453 282 K N 0.097 120.603 120.400 0.177 0.000 2.160 282 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 282 K C 2.055 178.739 176.600 0.139 0.000 1.047 282 K CA 2.050 58.419 56.287 0.137 0.000 0.930 282 K CB -0.565 31.991 32.500 0.093 0.000 0.720 282 K HN 0.430 nan 8.250 nan 0.000 0.450 283 R N -1.301 119.292 120.500 0.154 0.000 2.236 283 R HA 0.099 4.439 4.340 -0.000 0.000 0.208 283 R C -0.603 175.585 176.300 -0.185 0.000 1.036 283 R CA 0.143 56.229 56.100 -0.023 0.000 1.001 283 R CB -0.197 30.064 30.300 -0.065 0.000 0.896 283 R HN 0.659 nan 8.270 nan 0.000 0.464 284 W N -0.482 120.830 121.300 0.019 0.000 2.627 284 W HA 0.452 5.112 4.660 -0.000 0.000 0.339 284 W C -0.382 176.167 176.519 0.050 0.000 1.058 284 W CA -0.886 56.464 57.345 0.007 0.000 1.223 284 W CB 0.735 30.183 29.460 -0.019 0.000 1.389 284 W HN -0.249 nan 8.180 nan 0.000 0.541 285 I N 3.597 124.334 120.570 0.279 0.000 2.389 285 I HA 0.055 4.225 4.170 -0.000 0.000 0.295 285 I C -0.301 175.971 176.117 0.258 0.000 1.117 285 I CA -0.174 61.268 61.300 0.236 0.000 1.317 285 I CB -0.203 37.926 38.000 0.215 0.000 1.431 285 I HN -0.010 nan 8.210 nan 0.000 0.521 286 V N 7.119 127.159 119.914 0.210 0.000 2.318 286 V HA 0.648 4.768 4.120 -0.000 0.000 0.271 286 V C 0.395 176.586 176.094 0.162 0.000 1.030 286 V CA -0.286 62.118 62.300 0.174 0.000 0.844 286 V CB 0.824 32.724 31.823 0.128 0.000 1.015 286 V HN 0.788 nan 8.190 nan 0.000 0.460 287 A N 3.555 126.498 122.820 0.205 0.000 2.498 287 A HA 0.793 5.112 4.320 -0.000 0.000 0.298 287 A C 0.404 178.116 177.584 0.213 0.000 1.075 287 A CA 0.071 52.244 52.037 0.226 0.000 0.714 287 A CB 2.090 21.254 19.000 0.274 0.000 1.299 287 A HN 0.897 nan 8.150 nan 0.000 0.407 288 S N -0.450 115.343 115.700 0.155 0.000 2.666 288 S HA 0.211 4.681 4.470 -0.000 0.000 0.239 288 S C -0.298 174.403 174.600 0.169 0.000 1.031 288 S CA 0.288 58.521 58.200 0.054 0.000 1.015 288 S CB 0.162 63.362 63.200 0.001 0.000 0.981 288 S HN 0.676 nan 8.310 nan 0.000 0.547 289 D N 2.467 123.022 120.400 0.258 0.000 2.425 289 D HA 0.389 5.029 4.640 -0.000 0.000 0.240 289 D C -1.908 174.514 176.300 0.204 0.000 1.080 289 D CA -2.253 51.868 54.000 0.202 0.000 0.836 289 D CB 2.371 43.235 40.800 0.105 0.000 1.125 289 D HN -0.054 nan 8.370 nan 0.000 0.525 290 P HA -0.103 nan 4.420 nan 0.000 0.218 290 P C 0.628 177.844 177.300 -0.140 0.000 1.148 290 P CA 0.812 63.821 63.100 -0.153 0.000 0.822 290 P CB 0.670 32.306 31.700 -0.106 0.000 0.784 291 D N -0.174 120.194 120.400 -0.053 0.000 2.149 291 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 291 D C 2.058 178.339 176.300 -0.032 0.000 0.972 291 D CA 0.878 54.848 54.000 -0.049 0.000 0.835 291 D CB -0.314 40.471 40.800 -0.025 0.000 0.966 291 D HN 0.383 nan 8.370 nan 0.000 0.476 292 E N 0.877 121.076 120.200 -0.001 0.000 2.047 292 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 292 E C 2.018 178.629 176.600 0.019 0.000 0.987 292 E CA 1.006 57.419 56.400 0.021 0.000 0.799 292 E CB 0.047 29.780 29.700 0.054 0.000 0.752 292 E HN 0.106 nan 8.360 nan 0.000 0.449 293 A N 0.789 123.615 122.820 0.009 0.000 1.865 293 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 293 A C 2.452 180.021 177.584 -0.025 0.000 1.191 293 A CA 1.782 53.818 52.037 -0.001 0.000 0.623 293 A CB -0.891 18.035 19.000 -0.123 0.000 0.826 293 A HN 0.248 nan 8.150 nan 0.000 0.444 294 V N -0.077 119.785 119.914 -0.086 0.000 2.427 294 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 294 V C 2.488 178.558 176.094 -0.039 0.000 1.051 294 V CA 2.255 64.512 62.300 -0.072 0.000 1.048 294 V CB -0.739 31.010 31.823 -0.124 0.000 0.666 294 V HN 0.771 nan 8.190 nan 0.000 0.456 295 E N 0.306 120.480 120.200 -0.042 0.000 2.097 295 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 295 E C 2.253 178.814 176.600 -0.065 0.000 1.000 295 E CA 1.687 58.057 56.400 -0.050 0.000 0.804 295 E CB -0.032 29.646 29.700 -0.036 0.000 0.740 295 E HN 0.593 nan 8.360 nan 0.000 0.454 296 K N -0.189 120.197 120.400 -0.023 0.000 2.025 296 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 296 K C 2.199 178.805 176.600 0.009 0.000 1.049 296 K CA 1.316 57.594 56.287 -0.016 0.000 0.933 296 K CB -0.039 32.499 32.500 0.064 0.000 0.714 296 K HN 0.037 nan 8.250 nan 0.000 0.438 297 V N 1.184 121.156 119.914 0.097 0.000 2.287 297 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 297 V C 2.423 178.569 176.094 0.087 0.000 1.053 297 V CA 2.243 64.660 62.300 0.195 0.000 1.027 297 V CB -1.160 30.819 31.823 0.261 0.000 0.646 297 V HN 0.524 nan 8.190 nan 0.000 0.447 298 G N -1.104 107.683 108.800 -0.022 0.000 2.475 298 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 298 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 298 G C 1.453 176.178 174.900 -0.292 0.000 1.125 298 G CA 0.971 46.008 45.100 -0.105 0.000 0.755 298 G HN 0.573 nan 8.290 nan 0.000 0.565 299 Q N -0.601 118.899 119.800 -0.500 0.000 2.077 299 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 299 Q C 2.330 177.485 176.000 -1.407 0.000 0.989 299 Q CA 1.814 56.958 55.803 -1.099 0.000 0.853 299 Q CB -0.371 27.490 28.738 -1.462 0.000 0.907 299 Q HN 0.686 nan 8.270 nan 0.000 0.418 300 Y N -0.218 119.621 120.300 -0.769 0.000 2.256 300 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 300 Y C 2.343 178.118 175.900 -0.207 0.000 1.155 300 Y CA 0.883 58.730 58.100 -0.421 0.000 1.203 300 Y CB -0.453 37.857 38.460 -0.249 0.000 0.980 300 Y HN -0.070 nan 8.280 nan 0.000 0.530 301 V N -0.817 119.052 119.914 -0.075 0.000 2.358 301 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 301 V C 2.146 178.211 176.094 -0.048 0.000 1.047 301 V CA 2.319 64.607 62.300 -0.020 0.000 1.035 301 V CB -1.049 30.767 31.823 -0.013 0.000 0.658 301 V HN 0.443 nan 8.190 nan 0.000 0.452 302 T N -1.069 113.376 114.554 -0.182 0.000 2.759 302 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 302 T C 1.394 176.135 174.700 0.068 0.000 1.042 302 T CA 1.482 63.507 62.100 -0.126 0.000 1.140 302 T CB -0.340 68.375 68.868 -0.255 0.000 0.864 302 T HN 0.577 nan 8.240 nan 0.000 0.455 303 W N 0.876 122.181 121.300 0.009 0.000 3.077 303 W HA 0.446 5.106 4.660 -0.000 0.000 0.245 303 W C 1.749 178.312 176.519 0.073 0.000 1.316 303 W CA 0.244 57.611 57.345 0.037 0.000 1.537 303 W CB -1.185 28.296 29.460 0.036 0.000 1.131 303 W HN 0.502 nan 8.180 nan 0.000 0.695 304 G N -0.545 108.399 108.800 0.239 0.000 2.168 304 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.197 304 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.197 304 G C -0.156 174.848 174.900 0.174 0.000 0.997 304 G CA -0.677 44.527 45.100 0.173 0.000 0.658 304 G HN -0.038 nan 8.290 nan 0.000 0.513 305 L N 1.982 123.324 121.223 0.198 0.000 2.349 305 L HA 0.397 4.737 4.340 -0.000 0.000 0.275 305 L C 1.336 178.277 176.870 0.117 0.000 1.115 305 L CA 0.621 55.565 54.840 0.173 0.000 0.820 305 L CB 0.921 43.086 42.059 0.177 0.000 1.135 305 L HN 0.537 nan 8.230 nan 0.000 0.445 306 N N 1.609 120.378 118.700 0.114 0.000 2.239 306 N HA -0.045 4.695 4.740 -0.000 0.000 0.208 306 N C 0.148 175.726 175.510 0.112 0.000 1.200 306 N CA -0.129 52.977 53.050 0.092 0.000 0.895 306 N CB 0.699 39.229 38.487 0.072 0.000 1.085 306 N HN 0.726 nan 8.380 nan 0.000 0.500 307 H N 1.015 120.093 119.070 0.014 0.000 2.786 307 H HA 0.420 4.976 4.556 -0.000 0.000 0.284 307 H C -0.948 174.334 175.328 -0.077 0.000 1.104 307 H CA -0.607 55.440 56.048 -0.002 0.000 1.339 307 H CB 0.648 30.419 29.762 0.015 0.000 1.427 307 H HN -0.019 nan 8.280 nan 0.000 0.497 308 L N 6.256 127.546 121.223 0.113 0.000 2.259 308 L HA 0.304 4.643 4.340 -0.000 0.000 0.288 308 L C -0.518 176.077 176.870 -0.457 0.000 1.051 308 L CA -0.861 53.834 54.840 -0.241 0.000 0.824 308 L CB 1.186 43.104 42.059 -0.236 0.000 1.206 308 L HN 0.350 nan 8.230 nan 0.000 0.429 309 V N 3.741 123.365 119.914 -0.482 0.000 2.370 309 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 309 V C -0.139 175.646 176.094 -0.515 0.000 1.029 309 V CA -0.300 61.784 62.300 -0.360 0.000 0.870 309 V CB 0.981 32.666 31.823 -0.230 0.000 0.984 309 V HN 0.341 nan 8.190 nan 0.000 0.451 310 F N 3.674 123.598 119.950 -0.044 0.000 2.405 310 F HA 0.392 4.919 4.527 -0.000 0.000 0.355 310 F C 0.523 176.205 175.800 -0.196 0.000 1.121 310 F CA -0.287 57.678 58.000 -0.057 0.000 1.112 310 F CB 0.540 39.588 39.000 0.081 0.000 1.126 310 F HN 0.517 nan 8.300 nan 0.000 0.481 311 H N 2.799 121.733 119.070 -0.227 0.000 2.595 311 H HA 0.720 5.276 4.556 -0.000 0.000 0.313 311 H C -1.062 174.126 175.328 -0.233 0.000 1.023 311 H CA -0.907 54.938 56.048 -0.339 0.000 1.218 311 H CB 0.793 30.312 29.762 -0.405 0.000 1.403 311 H HN 0.801 nan 8.280 nan 0.000 0.477 312 A N 6.290 128.929 122.820 -0.301 0.000 2.305 312 A HA 0.320 4.640 4.320 -0.000 0.000 0.322 312 A C -1.985 175.474 177.584 -0.209 0.000 1.187 312 A CA -1.603 50.207 52.037 -0.378 0.000 0.825 312 A CB 1.055 19.558 19.000 -0.829 0.000 1.164 312 A HN 0.701 nan 8.150 nan 0.000 0.498 313 P HA 0.037 nan 4.420 nan 0.000 0.226 313 P C 0.958 178.246 177.300 -0.019 0.000 1.161 313 P CA 0.857 63.772 63.100 -0.307 0.000 0.804 313 P CB 0.113 31.308 31.700 -0.842 0.000 0.829 314 G N -0.163 108.605 108.800 -0.053 0.000 2.594 314 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.243 314 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.243 314 G C 0.668 175.589 174.900 0.034 0.000 1.229 314 G CA -0.216 44.875 45.100 -0.015 0.000 0.843 314 G HN 0.223 nan 8.290 nan 0.000 0.578 315 H N -0.124 119.021 119.070 0.125 0.000 2.524 315 H HA -0.039 4.517 4.556 -0.000 0.000 0.282 315 H C 0.261 175.764 175.328 0.291 0.000 1.016 315 H CA 0.766 56.953 56.048 0.232 0.000 1.270 315 H CB 0.581 30.390 29.762 0.079 0.000 1.394 315 H HN 0.371 nan 8.280 nan 0.000 0.568 316 D N 1.588 122.149 120.400 0.269 0.000 2.631 316 D HA 0.003 4.643 4.640 -0.000 0.000 0.227 316 D C 1.154 177.559 176.300 0.175 0.000 1.146 316 D CA -0.132 53.976 54.000 0.180 0.000 1.009 316 D CB 0.278 41.156 40.800 0.130 0.000 1.057 316 D HN 0.126 nan 8.370 nan 0.000 0.509 317 Q N 1.026 120.923 119.800 0.162 0.000 2.170 317 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 317 Q C 1.668 177.738 176.000 0.116 0.000 0.976 317 Q CA 0.838 56.753 55.803 0.187 0.000 0.858 317 Q CB 0.115 28.913 28.738 0.099 0.000 0.907 317 Q HN 0.477 nan 8.270 nan 0.000 0.433 318 R N 0.219 120.724 120.500 0.008 0.000 2.115 318 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 318 R C 2.338 178.613 176.300 -0.041 0.000 1.111 318 R CA 0.822 56.881 56.100 -0.070 0.000 0.976 318 R CB -0.105 30.169 30.300 -0.044 0.000 0.870 318 R HN 0.121 nan 8.270 nan 0.000 0.445 319 R N 0.090 120.615 120.500 0.042 0.000 2.075 319 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 319 R C 2.003 178.358 176.300 0.091 0.000 1.126 319 R CA 1.427 57.562 56.100 0.059 0.000 0.963 319 R CB -0.275 30.072 30.300 0.078 0.000 0.858 319 R HN 0.171 nan 8.270 nan 0.000 0.435 320 F N 1.332 121.306 119.950 0.040 0.000 2.095 320 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 320 F C 1.723 177.568 175.800 0.075 0.000 1.104 320 F CA 1.524 59.584 58.000 0.100 0.000 1.232 320 F CB -0.409 38.683 39.000 0.152 0.000 0.987 320 F HN -0.016 nan 8.300 nan 0.000 0.475 321 L N 0.442 121.462 121.223 -0.339 0.000 2.046 321 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 321 L C 2.978 179.581 176.870 -0.445 0.000 1.077 321 L CA 1.727 56.191 54.840 -0.626 0.000 0.747 321 L CB -1.606 39.916 42.059 -0.894 0.000 0.896 321 L HN 0.384 nan 8.230 nan 0.000 0.432 322 E N 0.715 120.754 120.200 -0.269 0.000 2.049 322 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 322 E C 2.021 178.614 176.600 -0.013 0.000 1.007 322 E CA 1.937 58.336 56.400 -0.003 0.000 0.809 322 E CB -1.010 28.707 29.700 0.027 0.000 0.749 322 E HN 0.522 nan 8.360 nan 0.000 0.450 323 L N -1.578 119.622 121.223 -0.038 0.000 2.093 323 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 323 L C 2.628 179.470 176.870 -0.047 0.000 1.085 323 L CA 1.222 56.089 54.840 0.046 0.000 0.755 323 L CB -0.225 41.945 42.059 0.186 0.000 0.904 323 L HN 0.421 nan 8.230 nan 0.000 0.435 324 F N 0.783 120.480 119.950 -0.423 0.000 2.102 324 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 324 F C 2.772 178.403 175.800 -0.281 0.000 1.105 324 F CA 2.062 59.755 58.000 -0.512 0.000 1.239 324 F CB -0.143 38.304 39.000 -0.922 0.000 0.991 324 F HN 0.047 nan 8.300 nan 0.000 0.474 325 Q N -0.160 119.625 119.800 -0.025 0.000 2.084 325 Q HA -0.197 4.142 4.340 -0.000 0.000 0.202 325 Q C 2.253 178.197 176.000 -0.093 0.000 0.978 325 Q CA 2.361 58.161 55.803 -0.005 0.000 0.844 325 Q CB -0.218 28.595 28.738 0.126 0.000 0.898 325 Q HN 0.506 nan 8.270 nan 0.000 0.426 326 S N -0.946 114.711 115.700 -0.072 0.000 2.439 326 S HA -0.027 4.442 4.470 -0.000 0.000 0.224 326 S C 0.971 175.513 174.600 -0.097 0.000 1.029 326 S CA 0.897 59.059 58.200 -0.062 0.000 0.946 326 S CB 0.128 63.317 63.200 -0.018 0.000 0.797 326 S HN 0.360 nan 8.310 nan 0.000 0.504 327 D N 1.304 121.624 120.400 -0.134 0.000 2.615 327 D HA 0.299 4.939 4.640 -0.000 0.000 0.259 327 D C 1.950 178.049 176.300 -0.334 0.000 0.999 327 D CA 0.635 54.540 54.000 -0.159 0.000 0.938 327 D CB -0.185 40.594 40.800 -0.034 0.000 1.121 327 D HN 0.356 nan 8.370 nan 0.000 0.487 328 L N 0.594 121.487 121.223 -0.550 0.000 2.200 328 L HA 0.277 4.617 4.340 -0.000 0.000 0.200 328 L C 2.483 178.884 176.870 -0.781 0.000 1.072 328 L CA 0.636 55.027 54.840 -0.747 0.000 0.787 328 L CB -0.541 40.926 42.059 -0.986 0.000 0.957 328 L HN -0.093 nan 8.230 nan 0.000 0.459 329 A N 1.490 123.709 122.820 -1.000 0.000 1.903 329 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 329 A C 0.153 177.569 177.584 -0.279 0.000 1.191 329 A CA 2.283 53.953 52.037 -0.611 0.000 0.638 329 A CB -1.965 16.822 19.000 -0.354 0.000 0.823 329 A HN 0.316 nan 8.150 nan 0.000 0.451 330 P HA -0.186 nan 4.420 nan 0.000 0.215 330 P C 1.323 178.549 177.300 -0.123 0.000 1.157 330 P CA 1.488 64.504 63.100 -0.139 0.000 0.868 330 P CB -0.217 31.409 31.700 -0.123 0.000 0.788 331 R N -0.343 120.063 120.500 -0.156 0.000 2.070 331 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 331 R C 2.786 179.022 176.300 -0.107 0.000 1.137 331 R CA 1.251 57.275 56.100 -0.128 0.000 0.945 331 R CB -1.215 28.993 30.300 -0.153 0.000 0.845 331 R HN 0.170 nan 8.270 nan 0.000 0.430 332 L N 0.379 121.518 121.223 -0.140 0.000 1.990 332 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 332 L C 2.628 179.493 176.870 -0.009 0.000 1.072 332 L CA 1.342 56.145 54.840 -0.063 0.000 0.755 332 L CB -0.492 41.523 42.059 -0.074 0.000 0.889 332 L HN 0.178 nan 8.230 nan 0.000 0.432 333 R N -0.364 120.124 120.500 -0.021 0.000 2.117 333 R HA -0.049 4.291 4.340 -0.000 0.000 0.243 333 R C 0.506 176.803 176.300 -0.004 0.000 1.143 333 R CA 0.954 57.056 56.100 0.004 0.000 0.968 333 R CB -0.386 29.910 30.300 -0.006 0.000 0.863 333 R HN 0.314 nan 8.270 nan 0.000 0.444 334 R N 0.000 120.486 120.500 -0.023 0.000 2.786 334 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 334 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 334 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 334 R HN 0.000 nan 8.270 nan 0.000 0.535