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 1jue_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.121 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.684 32.600 0.140 0.000 1.302 2 L N 1.678 122.971 121.223 0.117 0.000 2.628 2 L HA 0.222 4.578 4.340 0.026 0.000 0.229 2 L C 0.069 176.977 176.870 0.064 0.000 1.137 2 L CA -0.233 54.668 54.840 0.102 0.000 0.909 2 L CB -1.051 41.090 42.059 0.138 0.000 1.137 2 L HN 0.412 nan 8.230 nan 0.000 0.470 3 N N 0.251 118.989 118.700 0.065 0.000 2.292 3 N HA 0.004 4.759 4.740 0.026 0.000 0.258 3 N C -0.389 175.147 175.510 0.044 0.000 1.261 3 N CA 0.371 53.457 53.050 0.060 0.000 0.845 3 N CB 0.293 38.807 38.487 0.046 0.000 1.064 3 N HN -0.087 nan 8.380 nan 0.000 0.471 4 T N 1.360 115.965 114.554 0.084 0.000 2.893 4 T HA 0.396 4.762 4.350 0.026 0.000 0.293 4 T C -0.652 174.159 174.700 0.186 0.000 1.027 4 T CA -0.692 61.462 62.100 0.091 0.000 0.988 4 T CB 1.651 70.555 68.868 0.060 0.000 1.043 4 T HN 0.512 nan 8.240 nan 0.000 0.461 5 T N 3.152 117.794 114.554 0.146 0.000 2.770 5 T HA 0.677 5.043 4.350 0.026 0.000 0.283 5 T C -1.359 173.517 174.700 0.293 0.000 0.988 5 T CA -0.431 61.773 62.100 0.173 0.000 0.957 5 T CB 0.261 69.164 68.868 0.058 0.000 0.930 5 T HN 0.472 nan 8.240 nan 0.000 0.443 6 F N 2.297 122.386 119.950 0.232 0.000 2.596 6 F HA 0.537 5.076 4.527 0.019 0.000 0.311 6 F C 0.169 176.117 175.800 0.248 0.000 1.116 6 F CA -0.494 57.636 58.000 0.217 0.000 0.957 6 F CB 1.216 40.334 39.000 0.196 0.000 1.250 6 F HN 0.788 nan 8.300 nan 0.000 0.444 7 A N 4.299 126.808 122.820 -0.520 0.000 2.783 7 A HA -0.279 4.057 4.320 0.026 0.000 0.292 7 A C 0.799 178.320 177.584 -0.104 0.000 1.495 7 A CA 1.246 53.080 52.037 -0.338 0.000 0.787 7 A CB -2.339 16.483 19.000 -0.296 0.000 1.017 7 A HN 1.395 nan 8.150 nan 0.000 0.516 8 N N -3.878 114.780 118.700 -0.070 0.000 2.741 8 N HA -0.212 4.543 4.740 0.026 0.000 0.251 8 N C 0.109 175.584 175.510 -0.057 0.000 1.112 8 N CA 1.825 54.844 53.050 -0.052 0.000 0.750 8 N CB -1.706 36.742 38.487 -0.066 0.000 1.119 8 N HN 2.095 nan 8.380 nan 0.000 0.561 9 A N -0.280 122.521 122.820 -0.032 0.000 2.384 9 A HA 0.716 5.051 4.320 0.026 0.000 0.312 9 A C -0.102 177.324 177.584 -0.264 0.000 1.113 9 A CA -0.627 51.300 52.037 -0.183 0.000 0.779 9 A CB 1.738 20.577 19.000 -0.268 0.000 1.307 9 A HN -0.012 nan 8.150 nan 0.000 0.436 10 K N 0.769 120.921 120.400 -0.413 0.000 2.185 10 K HA 0.624 4.959 4.320 0.026 0.000 0.269 10 K C -1.685 174.579 176.600 -0.560 0.000 0.987 10 K CA 0.125 56.227 56.287 -0.308 0.000 0.865 10 K CB 0.968 33.372 32.500 -0.160 0.000 1.090 10 K HN 0.511 nan 8.250 nan 0.000 0.450 11 F N -0.324 119.653 119.950 0.046 0.000 2.551 11 F HA 0.323 4.870 4.527 0.034 0.000 0.316 11 F C 1.208 177.023 175.800 0.025 0.000 1.089 11 F CA -0.886 57.139 58.000 0.041 0.000 0.915 11 F CB 1.730 40.753 39.000 0.039 0.000 1.186 11 F HN 0.597 nan 8.300 nan 0.000 0.456 12 A N 2.233 125.173 122.820 0.200 0.000 1.969 12 A HA -0.011 4.325 4.320 0.026 0.000 0.218 12 A C 0.314 177.976 177.584 0.130 0.000 1.169 12 A CA 1.878 53.993 52.037 0.130 0.000 0.635 12 A CB -0.892 18.173 19.000 0.109 0.000 0.810 12 A HN 0.887 nan 8.150 nan 0.000 0.445 13 N N -3.777 115.008 118.700 0.141 0.000 2.927 13 N HA 0.366 5.121 4.740 0.026 0.000 0.248 13 N C -2.799 172.694 175.510 -0.029 0.000 1.443 13 N CA -1.125 51.978 53.050 0.089 0.000 0.870 13 N CB 0.984 39.586 38.487 0.191 0.000 1.444 13 N HN -0.188 nan 8.380 nan 0.000 0.519 14 P HA 0.120 nan 4.420 nan 0.000 0.245 14 P C -0.618 176.397 177.300 -0.476 0.000 1.206 14 P CA 0.376 63.224 63.100 -0.419 0.000 0.781 14 P CB 0.009 31.417 31.700 -0.486 0.000 0.994 15 F N 1.162 121.059 119.950 -0.088 0.000 2.484 15 F HA 0.301 4.839 4.527 0.018 0.000 0.360 15 F C 1.310 177.012 175.800 -0.162 0.000 1.101 15 F CA 0.432 58.411 58.000 -0.035 0.000 1.251 15 F CB 0.111 39.220 39.000 0.183 0.000 1.132 15 F HN -0.199 nan 8.300 nan 0.000 0.570 16 M N 2.425 122.088 119.600 0.105 0.000 2.716 16 M HA 0.317 4.813 4.480 0.026 0.000 0.278 16 M C -0.786 175.635 176.300 0.202 0.000 1.281 16 M CA -1.190 54.070 55.300 -0.067 0.000 0.814 16 M CB 2.160 34.577 32.600 -0.305 0.000 1.719 16 M HN 0.548 nan 8.290 nan 0.000 0.457 17 N N 0.884 119.687 118.700 0.172 0.000 2.463 17 N HA 0.604 5.360 4.740 0.026 0.000 0.270 17 N C -1.160 174.412 175.510 0.103 0.000 1.205 17 N CA -0.492 52.714 53.050 0.260 0.000 0.974 17 N CB 1.067 39.703 38.487 0.247 0.000 1.197 17 N HN 0.706 nan 8.380 nan 0.000 0.504 18 A N 0.345 123.225 122.820 0.099 0.000 2.310 18 A HA 0.335 4.671 4.320 0.026 0.000 0.299 18 A C 0.453 178.083 177.584 0.078 0.000 1.147 18 A CA -0.666 51.407 52.037 0.060 0.000 0.818 18 A CB 0.252 19.291 19.000 0.065 0.000 1.096 18 A HN 0.750 nan 8.150 nan 0.000 0.495 19 S N 0.709 116.449 115.700 0.067 0.000 2.558 19 S HA 0.394 4.879 4.470 0.026 0.000 0.291 19 S C 1.506 176.151 174.600 0.075 0.000 1.306 19 S CA 1.396 59.640 58.200 0.075 0.000 1.056 19 S CB 0.018 63.264 63.200 0.077 0.000 0.836 19 S HN 2.431 nan 8.310 nan 0.000 0.504 20 G N 2.518 111.358 108.800 0.067 0.000 2.258 20 G HA2 -0.211 3.765 3.960 0.026 0.000 0.233 20 G HA3 -0.211 3.765 3.960 0.026 0.000 0.233 20 G C -0.062 174.888 174.900 0.084 0.000 1.006 20 G CA 0.045 45.187 45.100 0.070 0.000 0.620 20 G HN 1.135 nan 8.290 nan 0.000 0.511 21 V N 0.308 120.284 119.914 0.104 0.000 2.384 21 V HA 0.638 4.773 4.120 0.026 0.000 0.287 21 V C 0.739 176.920 176.094 0.146 0.000 1.020 21 V CA 0.338 62.708 62.300 0.116 0.000 0.850 21 V CB 1.108 33.020 31.823 0.149 0.000 0.987 21 V HN 0.662 nan 8.190 nan 0.000 0.436 22 H N 2.983 122.027 119.070 -0.044 0.000 2.770 22 H HA -0.219 4.353 4.556 0.027 0.000 0.309 22 H C 0.642 175.974 175.328 0.007 0.000 1.206 22 H CA 0.967 56.989 56.048 -0.042 0.000 1.147 22 H CB -0.671 29.075 29.762 -0.027 0.000 1.422 22 H HN 1.007 nan 8.280 nan 0.000 0.420 23 C N -2.040 117.300 119.300 0.066 0.000 3.680 23 C HA 0.355 4.831 4.460 0.026 0.000 0.301 23 C C 1.689 176.737 174.990 0.097 0.000 2.566 23 C CA -0.172 58.905 59.018 0.099 0.000 1.614 23 C CB -1.133 26.687 27.740 0.133 0.000 3.388 23 C HN 0.561 nan 8.230 nan 0.000 0.384 24 M N 3.425 123.060 119.600 0.060 0.000 2.193 24 M HA 0.164 4.660 4.480 0.026 0.000 0.265 24 M C 1.108 177.525 176.300 0.195 0.000 1.071 24 M CA 2.433 57.806 55.300 0.121 0.000 1.140 24 M CB -0.101 32.511 32.600 0.019 0.000 1.369 24 M HN 0.633 nan 8.290 nan 0.000 0.423 25 T N -2.648 111.953 114.554 0.078 0.000 2.949 25 T HA 0.436 4.802 4.350 0.026 0.000 0.287 25 T C 1.170 175.874 174.700 0.006 0.000 1.034 25 T CA -0.761 61.389 62.100 0.084 0.000 1.018 25 T CB 0.711 69.576 68.868 -0.004 0.000 1.135 25 T HN 0.246 nan 8.240 nan 0.000 0.532 26 I N 0.298 120.843 120.570 -0.042 0.000 2.286 26 I HA -0.127 4.059 4.170 0.026 0.000 0.248 26 I C 2.815 178.828 176.117 -0.173 0.000 1.115 26 I CA 1.603 62.699 61.300 -0.339 0.000 1.392 26 I CB -0.295 37.535 38.000 -0.282 0.000 1.065 26 I HN 0.882 nan 8.210 nan 0.000 0.418 27 E N 1.010 121.167 120.200 -0.071 0.000 2.077 27 E HA -0.259 4.106 4.350 0.026 0.000 0.193 27 E C 1.670 178.245 176.600 -0.041 0.000 0.989 27 E CA 1.554 57.928 56.400 -0.043 0.000 0.800 27 E CB 0.115 29.794 29.700 -0.035 0.000 0.746 27 E HN 0.402 nan 8.360 nan 0.000 0.452 28 D N 0.466 120.828 120.400 -0.064 0.000 2.097 28 D HA -0.168 4.488 4.640 0.026 0.000 0.195 28 D C 2.147 178.471 176.300 0.040 0.000 0.989 28 D CA 0.926 54.900 54.000 -0.044 0.000 0.827 28 D CB -0.260 40.470 40.800 -0.116 0.000 0.966 28 D HN 0.268 nan 8.370 nan 0.000 0.456 29 L N 0.878 122.077 121.223 -0.040 0.000 2.083 29 L HA -0.161 4.194 4.340 0.026 0.000 0.209 29 L C 2.307 179.076 176.870 -0.168 0.000 1.083 29 L CA 1.170 55.966 54.840 -0.074 0.000 0.752 29 L CB -0.402 41.607 42.059 -0.084 0.000 0.899 29 L HN 0.023 nan 8.230 nan 0.000 0.433 30 E N -0.091 120.070 120.200 -0.065 0.000 2.150 30 E HA -0.216 4.150 4.350 0.026 0.000 0.193 30 E C 2.027 178.581 176.600 -0.078 0.000 0.985 30 E CA 0.875 57.257 56.400 -0.030 0.000 0.814 30 E CB -0.013 29.703 29.700 0.026 0.000 0.752 30 E HN 0.521 nan 8.360 nan 0.000 0.466 31 E N 0.601 120.775 120.200 -0.043 0.000 2.106 31 E HA -0.121 4.245 4.350 0.026 0.000 0.192 31 E C 2.081 178.616 176.600 -0.108 0.000 0.984 31 E CA 0.569 56.960 56.400 -0.016 0.000 0.806 31 E CB 0.089 29.867 29.700 0.130 0.000 0.750 31 E HN 0.228 nan 8.360 nan 0.000 0.458 32 L N 0.708 121.811 121.223 -0.199 0.000 2.109 32 L HA -0.141 4.215 4.340 0.026 0.000 0.207 32 L C 2.562 179.152 176.870 -0.467 0.000 1.086 32 L CA 0.975 55.615 54.840 -0.334 0.000 0.760 32 L CB -0.284 41.544 42.059 -0.384 0.000 0.910 32 L HN 0.041 nan 8.230 nan 0.000 0.437 33 K N 0.703 120.753 120.400 -0.584 0.000 2.097 33 K HA -0.165 4.171 4.320 0.026 0.000 0.206 33 K C 2.039 178.562 176.600 -0.129 0.000 1.049 33 K CA 1.353 57.431 56.287 -0.349 0.000 0.933 33 K CB -0.038 32.352 32.500 -0.183 0.000 0.717 33 K HN 0.255 nan 8.250 nan 0.000 0.442 34 A N 0.915 123.669 122.820 -0.110 0.000 2.066 34 A HA -0.020 4.316 4.320 0.026 0.000 0.218 34 A C 1.267 178.824 177.584 -0.045 0.000 1.157 34 A CA 0.901 52.908 52.037 -0.050 0.000 0.670 34 A CB -0.435 18.546 19.000 -0.031 0.000 0.804 34 A HN 0.528 nan 8.150 nan 0.000 0.453 35 S N -0.829 114.826 115.700 -0.075 0.000 2.633 35 S HA 0.170 4.655 4.470 0.026 0.000 0.257 35 S C 0.521 175.090 174.600 -0.052 0.000 1.265 35 S CA 0.004 58.181 58.200 -0.037 0.000 0.980 35 S CB 0.285 63.483 63.200 -0.003 0.000 1.017 35 S HN 0.439 nan 8.310 nan 0.000 0.577 36 Q N 0.129 119.928 119.800 -0.001 0.000 2.365 36 Q HA 0.310 4.666 4.340 0.026 0.000 0.203 36 Q C 0.495 176.445 176.000 -0.082 0.000 0.929 36 Q CA 0.039 55.847 55.803 0.009 0.000 0.948 36 Q CB -0.042 28.742 28.738 0.077 0.000 1.043 36 Q HN 0.767 nan 8.270 nan 0.000 0.505 37 A N 0.272 122.839 122.820 -0.422 0.000 2.511 37 A HA 0.264 4.600 4.320 0.026 0.000 0.242 37 A C 1.373 178.832 177.584 -0.210 0.000 1.069 37 A CA 0.456 52.055 52.037 -0.730 0.000 0.763 37 A CB 0.353 18.519 19.000 -1.391 0.000 1.001 37 A HN 0.434 nan 8.150 nan 0.000 0.498 38 G N 1.164 109.920 108.800 -0.073 0.000 2.443 38 G HA2 0.367 4.342 3.960 0.026 0.000 0.219 38 G HA3 0.367 4.342 3.960 0.026 0.000 0.219 38 G C 0.595 175.572 174.900 0.129 0.000 1.131 38 G CA 1.432 46.569 45.100 0.062 0.000 0.775 38 G HN 1.767 nan 8.290 nan 0.000 0.547 39 A N -1.625 121.185 122.820 -0.015 0.000 2.586 39 A HA 0.724 5.060 4.320 0.026 0.000 0.290 39 A C -1.468 176.139 177.584 0.039 0.000 1.086 39 A CA -0.715 51.362 52.037 0.067 0.000 0.665 39 A CB 0.800 19.720 19.000 -0.133 0.000 1.279 39 A HN 0.836 nan 8.150 nan 0.000 0.423 40 Y N -1.629 118.648 120.300 -0.039 0.000 2.625 40 Y HA 0.855 5.404 4.550 -0.001 0.000 0.338 40 Y C -1.033 174.908 175.900 0.068 0.000 1.123 40 Y CA -1.484 56.587 58.100 -0.049 0.000 1.046 40 Y CB 1.204 39.663 38.460 -0.002 0.000 1.299 40 Y HN 0.869 nan 8.280 nan 0.000 0.464 41 I N 2.141 122.803 120.570 0.154 0.000 2.730 41 I HA 0.562 4.748 4.170 0.026 0.000 0.298 41 I C -0.282 175.948 176.117 0.188 0.000 1.089 41 I CA -0.767 60.633 61.300 0.167 0.000 1.041 41 I CB 2.432 40.491 38.000 0.098 0.000 1.235 41 I HN 1.027 nan 8.210 nan 0.000 0.423 42 T N 2.394 117.035 114.554 0.145 0.000 2.828 42 T HA 0.274 4.640 4.350 0.026 0.000 0.290 42 T C -0.031 174.627 174.700 -0.069 0.000 1.019 42 T CA -0.611 61.495 62.100 0.009 0.000 1.031 42 T CB 1.005 69.760 68.868 -0.188 0.000 1.001 42 T HN 0.576 nan 8.240 nan 0.000 0.531 43 K N 1.482 121.757 120.400 -0.207 0.000 2.436 43 K HA 0.176 4.512 4.320 0.026 0.000 0.275 43 K C -0.018 176.451 176.600 -0.218 0.000 0.999 43 K CA 0.116 56.305 56.287 -0.163 0.000 0.980 43 K CB -0.093 32.332 32.500 -0.124 0.000 0.919 43 K HN 0.619 nan 8.250 nan 0.000 0.484 44 S N 2.663 118.331 115.700 -0.054 0.000 2.544 44 S HA 0.064 4.550 4.470 0.026 0.000 0.290 44 S C -0.338 174.260 174.600 -0.002 0.000 1.276 44 S CA -0.053 58.146 58.200 -0.001 0.000 1.075 44 S CB -0.178 63.039 63.200 0.027 0.000 0.849 44 S HN 0.717 nan 8.310 nan 0.000 0.494 45 S N 2.342 118.086 115.700 0.074 0.000 2.664 45 S HA 0.834 5.319 4.470 0.026 0.000 0.304 45 S C -0.112 174.605 174.600 0.196 0.000 1.099 45 S CA -0.890 57.425 58.200 0.193 0.000 1.003 45 S CB 1.607 65.053 63.200 0.411 0.000 1.092 45 S HN 0.704 nan 8.310 nan 0.000 0.525 46 T N -0.969 113.710 114.554 0.208 0.000 2.926 46 T HA 0.532 4.898 4.350 0.026 0.000 0.289 46 T C 1.128 175.934 174.700 0.178 0.000 1.054 46 T CA -1.076 61.105 62.100 0.134 0.000 1.015 46 T CB 0.661 69.581 68.868 0.087 0.000 1.167 46 T HN 0.462 nan 8.240 nan 0.000 0.526 47 L N -0.226 121.050 121.223 0.088 0.000 2.042 47 L HA 0.012 4.368 4.340 0.026 0.000 0.210 47 L C 1.234 178.184 176.870 0.134 0.000 1.076 47 L CA 1.532 56.426 54.840 0.090 0.000 0.749 47 L CB -0.235 41.822 42.059 -0.004 0.000 0.893 47 L HN 0.733 nan 8.230 nan 0.000 0.432 48 E N -0.094 120.162 120.200 0.095 0.000 2.214 48 E HA 0.182 4.548 4.350 0.026 0.000 0.274 48 E C -0.365 176.287 176.600 0.086 0.000 0.977 48 E CA -0.671 55.777 56.400 0.080 0.000 0.827 48 E CB 1.507 31.235 29.700 0.047 0.000 1.130 48 E HN 0.002 nan 8.360 nan 0.000 0.394 49 K N 2.495 122.932 120.400 0.062 0.000 2.436 49 K HA 0.089 4.425 4.320 0.026 0.000 0.275 49 K C -0.551 176.069 176.600 0.033 0.000 0.999 49 K CA 0.308 56.618 56.287 0.039 0.000 0.980 49 K CB 0.667 33.160 32.500 -0.012 0.000 0.919 49 K HN 0.378 nan 8.250 nan 0.000 0.484 50 R N 2.647 123.169 120.500 0.036 0.000 2.621 50 R HA 0.067 4.423 4.340 0.026 0.000 0.292 50 R C 0.117 176.428 176.300 0.018 0.000 0.969 50 R CA -0.651 55.468 56.100 0.030 0.000 0.887 50 R CB 1.612 31.938 30.300 0.044 0.000 1.180 50 R HN 0.896 nan 8.270 nan 0.000 0.450 51 E N 1.660 121.868 120.200 0.013 0.000 2.230 51 E HA 0.031 4.397 4.350 0.026 0.000 0.192 51 E C 0.564 177.174 176.600 0.017 0.000 0.987 51 E CA 0.872 57.277 56.400 0.008 0.000 0.841 51 E CB 0.240 29.943 29.700 0.005 0.000 0.783 51 E HN 0.844 nan 8.360 nan 0.000 0.481 52 G N 0.432 109.246 108.800 0.024 0.000 2.660 52 G HA2 -0.226 3.750 3.960 0.026 0.000 0.215 52 G HA3 -0.226 3.750 3.960 0.026 0.000 0.215 52 G C -0.718 174.200 174.900 0.030 0.000 1.345 52 G CA -0.263 44.855 45.100 0.031 0.000 0.877 52 G HN 0.257 nan 8.290 nan 0.000 0.549 53 N N 1.163 119.885 118.700 0.037 0.000 2.408 53 N HA 0.574 5.330 4.740 0.026 0.000 0.260 53 N C -2.279 173.252 175.510 0.036 0.000 1.242 53 N CA -0.880 52.192 53.050 0.036 0.000 0.959 53 N CB 0.199 38.711 38.487 0.043 0.000 1.201 53 N HN 0.356 nan 8.380 nan 0.000 0.511 54 P HA 0.145 nan 4.420 nan 0.000 0.269 54 P C -0.419 176.904 177.300 0.039 0.000 1.215 54 P CA -0.180 62.939 63.100 0.032 0.000 0.780 54 P CB 0.574 32.291 31.700 0.028 0.000 0.898 55 L N 3.706 124.951 121.223 0.038 0.000 2.375 55 L HA 0.492 4.848 4.340 0.026 0.000 0.268 55 L C -1.852 175.043 176.870 0.041 0.000 1.058 55 L CA -1.656 53.212 54.840 0.045 0.000 0.803 55 L CB -0.193 41.893 42.059 0.044 0.000 1.212 55 L HN 0.349 nan 8.230 nan 0.000 0.451 56 P HA 0.224 nan 4.420 nan 0.000 0.275 56 P C -0.627 176.709 177.300 0.059 0.000 1.227 56 P CA -0.395 62.738 63.100 0.055 0.000 0.781 56 P CB 0.715 32.443 31.700 0.048 0.000 0.906 57 R N 1.406 121.956 120.500 0.084 0.000 2.531 57 R HA 0.241 4.597 4.340 0.026 0.000 0.316 57 R C -0.707 175.666 176.300 0.122 0.000 0.955 57 R CA -0.407 55.746 56.100 0.088 0.000 1.120 57 R CB 0.290 30.643 30.300 0.090 0.000 1.361 57 R HN 0.421 nan 8.270 nan 0.000 0.534 58 Y N 0.536 120.834 120.300 -0.004 0.000 2.441 58 Y HA 0.535 5.102 4.550 0.027 0.000 0.334 58 Y C -1.784 174.080 175.900 -0.061 0.000 1.061 58 Y CA -0.992 57.080 58.100 -0.046 0.000 1.032 58 Y CB 2.229 40.657 38.460 -0.054 0.000 1.266 58 Y HN -0.154 nan 8.280 nan 0.000 0.441 59 V N 5.478 124.899 119.914 -0.822 0.000 2.733 59 V HA 0.291 4.427 4.120 0.026 0.000 0.306 59 V C -1.065 174.601 176.094 -0.714 0.000 1.084 59 V CA -1.069 60.917 62.300 -0.523 0.000 0.905 59 V CB 1.988 33.630 31.823 -0.303 0.000 1.010 59 V HN 0.739 nan 8.190 nan 0.000 0.424 60 D N 4.294 124.484 120.400 -0.349 0.000 2.351 60 D HA 0.524 5.179 4.640 0.026 0.000 0.251 60 D C -0.432 175.706 176.300 -0.271 0.000 1.137 60 D CA 0.237 54.103 54.000 -0.224 0.000 0.879 60 D CB 1.751 42.547 40.800 -0.006 0.000 1.181 60 D HN 0.293 nan 8.370 nan 0.000 0.448 61 L N 1.186 122.249 121.223 -0.267 0.000 2.323 61 L HA 0.258 4.614 4.340 0.026 0.000 0.265 61 L C 1.795 178.557 176.870 -0.179 0.000 1.012 61 L CA -0.798 53.855 54.840 -0.311 0.000 0.820 61 L CB 2.009 43.857 42.059 -0.351 0.000 1.334 61 L HN 0.392 nan 8.230 nan 0.000 0.427 62 E N 1.354 121.465 120.200 -0.148 0.000 2.097 62 E HA -0.175 4.190 4.350 0.026 0.000 0.196 62 E C 1.123 177.615 176.600 -0.181 0.000 1.000 62 E CA 1.557 57.889 56.400 -0.114 0.000 0.804 62 E CB 0.107 29.771 29.700 -0.061 0.000 0.740 62 E HN 0.576 nan 8.360 nan 0.000 0.454 63 L N -0.503 120.525 121.223 -0.325 0.000 2.741 63 L HA 0.377 4.733 4.340 0.026 0.000 0.237 63 L C 0.899 177.455 176.870 -0.523 0.000 1.178 63 L CA 0.070 54.561 54.840 -0.582 0.000 0.973 63 L CB 0.732 42.118 42.059 -1.122 0.000 1.255 63 L HN 0.337 nan 8.230 nan 0.000 0.498 64 G N -0.165 108.520 108.800 -0.193 0.000 2.451 64 G HA2 0.101 4.077 3.960 0.026 0.000 0.083 64 G HA3 0.101 4.077 3.960 0.026 0.000 0.083 64 G C -0.981 173.914 174.900 -0.008 0.000 1.107 64 G CA 0.216 45.316 45.100 -0.001 0.000 1.117 64 G HN 0.210 nan 8.290 nan 0.000 0.454 65 S N -1.153 114.559 115.700 0.020 0.000 2.587 65 S HA 0.770 5.256 4.470 0.026 0.000 0.269 65 S C -1.349 173.130 174.600 -0.202 0.000 1.154 65 S CA -0.072 58.007 58.200 -0.203 0.000 0.824 65 S CB 1.939 65.000 63.200 -0.232 0.000 1.118 65 S HN 1.860 nan 8.310 nan 0.000 0.462 66 I N 1.676 122.023 120.570 -0.371 0.000 2.686 66 I HA 0.765 4.950 4.170 0.026 0.000 0.295 66 I C -1.937 174.014 176.117 -0.276 0.000 1.114 66 I CA -0.532 60.623 61.300 -0.242 0.000 1.038 66 I CB 1.958 39.843 38.000 -0.192 0.000 1.238 66 I HN 1.145 nan 8.210 nan 0.000 0.420 67 N N 3.096 121.735 118.700 -0.102 0.000 2.710 67 N HA 0.431 5.187 4.740 0.026 0.000 0.257 67 N C -1.773 173.763 175.510 0.043 0.000 1.327 67 N CA -0.673 52.371 53.050 -0.011 0.000 0.861 67 N CB 2.110 40.673 38.487 0.126 0.000 1.532 67 N HN 0.281 nan 8.380 nan 0.000 0.499 68 S N 1.125 116.866 115.700 0.068 0.000 2.512 68 S HA 0.219 4.704 4.470 0.026 0.000 0.161 68 S C 0.429 175.075 174.600 0.076 0.000 1.383 68 S CA -0.600 57.642 58.200 0.070 0.000 1.248 68 S CB -0.300 62.941 63.200 0.069 0.000 1.488 68 S HN 0.576 nan 8.310 nan 0.000 0.382 69 M N 1.299 120.952 119.600 0.088 0.000 2.108 69 M HA 0.091 4.587 4.480 0.026 0.000 0.261 69 M C 1.886 178.224 176.300 0.063 0.000 1.066 69 M CA 1.914 57.265 55.300 0.085 0.000 1.107 69 M CB -1.733 30.921 32.600 0.091 0.000 1.356 69 M HN 0.978 nan 8.290 nan 0.000 0.406 70 G N 0.446 109.280 108.800 0.056 0.000 2.171 70 G HA2 -0.227 3.748 3.960 0.026 0.000 0.238 70 G HA3 -0.227 3.748 3.960 0.026 0.000 0.238 70 G C 0.309 175.234 174.900 0.042 0.000 1.039 70 G CA 0.117 45.244 45.100 0.044 0.000 0.759 70 G HN 0.514 nan 8.290 nan 0.000 0.501 71 L N -1.717 119.534 121.223 0.047 0.000 3.677 71 L HA -0.124 4.232 4.340 0.026 0.000 0.464 71 L C -1.427 175.474 176.870 0.053 0.000 1.278 71 L CA 0.573 55.442 54.840 0.048 0.000 0.806 71 L CB -1.172 40.912 42.059 0.043 0.000 1.610 71 L HN 0.415 nan 8.230 nan 0.000 0.867 72 P HA 0.217 nan 4.420 nan 0.000 0.276 72 P C -0.693 176.646 177.300 0.066 0.000 1.235 72 P CA 0.163 63.291 63.100 0.047 0.000 0.772 72 P CB 1.284 33.005 31.700 0.036 0.000 0.871 73 N N 1.247 119.997 118.700 0.082 0.000 2.961 73 N HA 0.193 4.949 4.740 0.026 0.000 0.245 73 N C -0.238 175.339 175.510 0.112 0.000 1.404 73 N CA -0.922 52.227 53.050 0.166 0.000 0.880 73 N CB 0.302 38.928 38.487 0.230 0.000 1.461 73 N HN 0.046 nan 8.380 nan 0.000 0.510 74 L N 0.353 121.617 121.223 0.069 0.000 2.612 74 L HA 0.423 4.779 4.340 0.026 0.000 0.230 74 L C 0.768 177.558 176.870 -0.133 0.000 1.140 74 L CA 0.468 55.134 54.840 -0.290 0.000 0.896 74 L CB -1.162 40.264 42.059 -1.056 0.000 1.065 74 L HN 0.995 nan 8.230 nan 0.000 0.447 75 G N -0.827 108.073 108.800 0.168 0.000 2.712 75 G HA2 -0.284 3.691 3.960 0.026 0.000 0.686 75 G HA3 -0.284 3.691 3.960 0.026 0.000 0.686 75 G C -0.077 175.064 174.900 0.402 0.000 1.181 75 G CA -0.268 44.978 45.100 0.243 0.000 0.762 75 G HN 0.020 nan 8.290 nan 0.000 0.641 76 F N 1.153 121.286 119.950 0.304 0.000 2.063 76 F HA -0.144 4.400 4.527 0.029 0.000 0.298 76 F C 2.295 178.297 175.800 0.336 0.000 1.109 76 F CA 2.779 61.004 58.000 0.376 0.000 1.212 76 F CB 0.009 39.140 39.000 0.217 0.000 0.973 76 F HN 0.530 nan 8.300 nan 0.000 0.480 77 D N -0.949 119.590 120.400 0.232 0.000 2.149 77 D HA -0.261 4.395 4.640 0.026 0.000 0.198 77 D C 2.001 178.288 176.300 -0.023 0.000 0.990 77 D CA 1.661 55.703 54.000 0.070 0.000 0.839 77 D CB -0.807 40.083 40.800 0.149 0.000 0.948 77 D HN 0.489 nan 8.370 nan 0.000 0.460 78 Y N 0.508 120.708 120.300 -0.166 0.000 2.114 78 Y HA -0.318 4.249 4.550 0.029 0.000 0.284 78 Y C 2.063 177.732 175.900 -0.386 0.000 1.143 78 Y CA 1.640 59.552 58.100 -0.313 0.000 1.135 78 Y CB -0.515 37.650 38.460 -0.492 0.000 0.980 78 Y HN -0.058 nan 8.280 nan 0.000 0.499 79 Y N -0.837 119.427 120.300 -0.060 0.000 2.200 79 Y HA -0.185 4.379 4.550 0.023 0.000 0.290 79 Y C 2.295 177.856 175.900 -0.564 0.000 1.137 79 Y CA 1.280 59.175 58.100 -0.342 0.000 1.163 79 Y CB -1.015 37.203 38.460 -0.403 0.000 0.988 79 Y HN 0.246 nan 8.280 nan 0.000 0.518 80 L N 0.434 121.412 121.223 -0.407 0.000 2.017 80 L HA -0.206 4.149 4.340 0.026 0.000 0.208 80 L C 1.655 178.393 176.870 -0.220 0.000 1.073 80 L CA 1.972 56.599 54.840 -0.354 0.000 0.745 80 L CB -0.859 40.955 42.059 -0.408 0.000 0.894 80 L HN 0.063 nan 8.230 nan 0.000 0.432 81 D N -1.613 118.678 120.400 -0.182 0.000 2.123 81 D HA -0.264 4.392 4.640 0.026 0.000 0.196 81 D C 1.957 178.175 176.300 -0.137 0.000 0.992 81 D CA 1.718 55.641 54.000 -0.128 0.000 0.833 81 D CB -0.335 40.395 40.800 -0.117 0.000 0.954 81 D HN 0.520 nan 8.370 nan 0.000 0.455 82 Y N 1.696 121.805 120.300 -0.318 0.000 2.089 82 Y HA -0.243 4.322 4.550 0.026 0.000 0.282 82 Y C 2.297 178.102 175.900 -0.158 0.000 1.139 82 Y CA 1.979 59.913 58.100 -0.276 0.000 1.123 82 Y CB -0.686 37.551 38.460 -0.372 0.000 0.980 82 Y HN -0.055 nan 8.280 nan 0.000 0.493 83 V N -0.615 119.116 119.914 -0.304 0.000 2.469 83 V HA -0.283 3.853 4.120 0.026 0.000 0.251 83 V C 2.217 178.232 176.094 -0.132 0.000 1.064 83 V CA 2.126 64.262 62.300 -0.274 0.000 1.066 83 V CB -1.254 30.462 31.823 -0.178 0.000 0.667 83 V HN 0.515 nan 8.190 nan 0.000 0.461 84 L N -0.420 120.748 121.223 -0.092 0.000 2.056 84 L HA -0.114 4.242 4.340 0.026 0.000 0.207 84 L C 2.908 179.738 176.870 -0.067 0.000 1.078 84 L CA 2.084 56.918 54.840 -0.010 0.000 0.749 84 L CB -0.540 41.521 42.059 0.003 0.000 0.901 84 L HN 0.304 nan 8.230 nan 0.000 0.433 85 K N -0.427 119.891 120.400 -0.136 0.000 2.103 85 K HA -0.127 4.208 4.320 0.026 0.000 0.204 85 K C 1.939 178.444 176.600 -0.159 0.000 1.052 85 K CA 0.955 57.165 56.287 -0.128 0.000 0.945 85 K CB -0.194 32.229 32.500 -0.128 0.000 0.722 85 K HN 0.242 nan 8.250 nan 0.000 0.443 86 N N 1.450 119.978 118.700 -0.285 0.000 2.244 86 N HA -0.201 4.555 4.740 0.026 0.000 0.183 86 N C 1.844 177.279 175.510 -0.126 0.000 1.016 86 N CA 1.037 53.928 53.050 -0.265 0.000 0.866 86 N CB 0.212 38.389 38.487 -0.517 0.000 0.980 86 N HN 0.295 nan 8.380 nan 0.000 0.430 87 Q N 0.810 120.553 119.800 -0.095 0.000 2.124 87 Q HA -0.094 4.262 4.340 0.026 0.000 0.202 87 Q C 1.506 177.481 176.000 -0.041 0.000 0.977 87 Q CA 1.219 56.997 55.803 -0.042 0.000 0.850 87 Q CB 0.134 28.873 28.738 0.000 0.000 0.901 87 Q HN 0.277 nan 8.270 nan 0.000 0.429 88 K N 0.109 120.483 120.400 -0.043 0.000 2.362 88 K HA -0.124 4.212 4.320 0.026 0.000 0.200 88 K C 1.581 178.163 176.600 -0.031 0.000 1.046 88 K CA 1.173 57.440 56.287 -0.034 0.000 0.952 88 K CB 0.123 32.604 32.500 -0.031 0.000 0.753 88 K HN 0.362 nan 8.250 nan 0.000 0.466 89 E N 0.511 120.690 120.200 -0.036 0.000 2.371 89 E HA -0.032 4.333 4.350 0.026 0.000 0.194 89 E C -0.199 176.391 176.600 -0.017 0.000 1.012 89 E CA -0.075 56.311 56.400 -0.024 0.000 0.860 89 E CB -0.022 29.664 29.700 -0.024 0.000 0.811 89 E HN 0.198 nan 8.360 nan 0.000 0.502 90 N N -0.022 118.666 118.700 -0.020 0.000 2.727 90 N HA -0.214 4.542 4.740 0.026 0.000 0.249 90 N C -0.268 175.239 175.510 -0.004 0.000 1.048 90 N CA 0.813 53.853 53.050 -0.016 0.000 0.714 90 N CB -1.122 37.352 38.487 -0.021 0.000 0.959 90 N HN 0.292 nan 8.380 nan 0.000 0.544 91 A N -0.232 122.593 122.820 0.008 0.000 2.507 91 A HA 0.282 4.618 4.320 0.026 0.000 0.270 91 A C 0.592 178.203 177.584 0.044 0.000 1.318 91 A CA 0.341 52.391 52.037 0.022 0.000 0.924 91 A CB 0.176 19.190 19.000 0.024 0.000 1.061 91 A HN 0.473 nan 8.150 nan 0.000 0.516 92 Q N -0.924 118.903 119.800 0.045 0.000 2.479 92 Q HA 0.393 4.749 4.340 0.026 0.000 0.276 92 Q C -1.178 174.846 176.000 0.040 0.000 0.989 92 Q CA -0.743 55.102 55.803 0.071 0.000 0.864 92 Q CB 0.672 29.496 28.738 0.144 0.000 1.444 92 Q HN 0.240 nan 8.270 nan 0.000 0.388 93 E N 1.317 121.540 120.200 0.040 0.000 2.180 93 E HA 0.502 4.867 4.350 0.026 0.000 0.283 93 E C -0.256 176.324 176.600 -0.034 0.000 1.061 93 E CA 0.490 56.881 56.400 -0.015 0.000 0.861 93 E CB 0.311 30.005 29.700 -0.010 0.000 1.056 93 E HN 0.975 nan 8.360 nan 0.000 0.407 94 G N 4.796 113.503 108.800 -0.156 0.000 2.911 94 G HA2 -0.139 3.837 3.960 0.026 0.000 0.686 94 G HA3 -0.139 3.837 3.960 0.026 0.000 0.686 94 G C -2.811 172.099 174.900 0.017 0.000 1.136 94 G CA -0.603 44.325 45.100 -0.286 0.000 0.764 94 G HN 0.516 nan 8.290 nan 0.000 0.626 95 P HA 0.457 nan 4.420 nan 0.000 0.272 95 P C 0.397 177.780 177.300 0.139 0.000 1.230 95 P CA -0.274 62.839 63.100 0.022 0.000 0.788 95 P CB 0.915 32.554 31.700 -0.102 0.000 0.949 96 I N 0.773 121.377 120.570 0.057 0.000 2.612 96 I HA 0.219 4.405 4.170 0.026 0.000 0.295 96 I C 0.498 176.776 176.117 0.268 0.000 1.011 96 I CA -0.543 60.783 61.300 0.043 0.000 1.326 96 I CB 0.190 38.141 38.000 -0.081 0.000 1.427 96 I HN 0.147 nan 8.210 nan 0.000 0.537 97 F N 4.433 124.435 119.950 0.087 0.000 2.399 97 F HA 0.376 4.909 4.527 0.011 0.000 0.334 97 F C -0.195 175.789 175.800 0.308 0.000 1.097 97 F CA -0.453 57.703 58.000 0.259 0.000 1.076 97 F CB 1.020 40.124 39.000 0.174 0.000 1.162 97 F HN 0.145 nan 8.300 nan 0.000 0.495 98 F N 2.802 122.955 119.950 0.338 0.000 2.445 98 F HA 0.419 4.962 4.527 0.027 0.000 0.348 98 F C -0.234 175.643 175.800 0.129 0.000 1.125 98 F CA -1.347 56.731 58.000 0.130 0.000 0.983 98 F CB 1.171 40.097 39.000 -0.123 0.000 1.198 98 F HN 0.288 nan 8.300 nan 0.000 0.436 99 S N 7.335 123.345 115.700 0.517 0.000 2.508 99 S HA 0.809 5.295 4.470 0.026 0.000 0.284 99 S C -0.493 174.191 174.600 0.139 0.000 1.192 99 S CA -0.570 57.773 58.200 0.239 0.000 1.070 99 S CB 0.302 63.602 63.200 0.168 0.000 1.004 99 S HN 0.581 nan 8.310 nan 0.000 0.493 100 I N 1.440 122.011 120.570 0.002 0.000 2.608 100 I HA 0.898 5.084 4.170 0.026 0.000 0.295 100 I C -0.535 175.564 176.117 -0.029 0.000 1.049 100 I CA -1.193 60.090 61.300 -0.028 0.000 1.063 100 I CB 2.149 40.062 38.000 -0.146 0.000 1.248 100 I HN 0.626 nan 8.210 nan 0.000 0.424 101 A N 4.256 127.071 122.820 -0.007 0.000 3.370 101 A HA 0.676 5.012 4.320 0.026 0.000 0.295 101 A C 0.274 177.847 177.584 -0.017 0.000 1.030 101 A CA -0.276 51.751 52.037 -0.017 0.000 0.883 101 A CB -0.039 18.964 19.000 0.004 0.000 1.191 101 A HN 1.084 nan 8.150 nan 0.000 0.507 102 G N 0.623 109.396 108.800 -0.046 0.000 2.474 102 G HA2 0.337 4.313 3.960 0.026 0.000 0.233 102 G HA3 0.337 4.313 3.960 0.026 0.000 0.233 102 G C 0.852 175.732 174.900 -0.033 0.000 1.278 102 G CA -0.335 44.737 45.100 -0.047 0.000 0.861 102 G HN 0.449 nan 8.290 nan 0.000 0.567 103 M N 0.826 120.412 119.600 -0.023 0.000 2.630 103 M HA 0.070 4.566 4.480 0.026 0.000 0.254 103 M C 1.075 177.360 176.300 -0.024 0.000 1.092 103 M CA 0.651 55.942 55.300 -0.016 0.000 1.087 103 M CB -1.543 31.052 32.600 -0.008 0.000 1.453 103 M HN 0.694 nan 8.290 nan 0.000 0.509 104 S N -2.621 113.058 115.700 -0.035 0.000 2.611 104 S HA 0.695 5.180 4.470 0.026 0.000 0.268 104 S C 0.536 175.108 174.600 -0.048 0.000 1.156 104 S CA -0.405 57.774 58.200 -0.036 0.000 0.817 104 S CB 1.203 64.385 63.200 -0.031 0.000 1.122 104 S HN 0.080 nan 8.310 nan 0.000 0.466 105 A N 1.264 124.058 122.820 -0.043 0.000 1.908 105 A HA 0.206 4.542 4.320 0.026 0.000 0.218 105 A C 2.350 179.902 177.584 -0.055 0.000 1.181 105 A CA 2.368 54.376 52.037 -0.048 0.000 0.627 105 A CB -1.695 17.285 19.000 -0.034 0.000 0.818 105 A HN 1.708 nan 8.150 nan 0.000 0.445 106 A N -0.683 122.108 122.820 -0.049 0.000 1.908 106 A HA -0.212 4.124 4.320 0.026 0.000 0.218 106 A C 2.023 179.559 177.584 -0.080 0.000 1.181 106 A CA 1.866 53.868 52.037 -0.057 0.000 0.627 106 A CB -0.534 18.437 19.000 -0.048 0.000 0.818 106 A HN 0.663 nan 8.150 nan 0.000 0.445 107 E N -0.388 119.765 120.200 -0.079 0.000 2.106 107 E HA -0.177 4.188 4.350 0.026 0.000 0.192 107 E C 1.764 178.280 176.600 -0.140 0.000 0.984 107 E CA 0.996 57.335 56.400 -0.102 0.000 0.806 107 E CB -0.081 29.574 29.700 -0.075 0.000 0.750 107 E HN 0.567 nan 8.360 nan 0.000 0.458 108 N N 0.680 119.307 118.700 -0.122 0.000 2.142 108 N HA -0.138 4.618 4.740 0.026 0.000 0.186 108 N C 1.816 177.236 175.510 -0.150 0.000 1.023 108 N CA 0.824 53.784 53.050 -0.151 0.000 0.852 108 N CB -0.123 38.281 38.487 -0.138 0.000 0.998 108 N HN 0.201 nan 8.380 nan 0.000 0.424 109 I N 1.481 121.995 120.570 -0.093 0.000 2.226 109 I HA -0.166 4.019 4.170 0.026 0.000 0.245 109 I C 2.334 178.391 176.117 -0.102 0.000 1.100 109 I CA 0.630 61.919 61.300 -0.018 0.000 1.374 109 I CB -1.485 36.509 38.000 -0.009 0.000 1.057 109 I HN 0.001 nan 8.210 nan 0.000 0.413 110 A N 0.550 123.274 122.820 -0.161 0.000 1.877 110 A HA -0.208 4.127 4.320 0.026 0.000 0.216 110 A C 2.399 179.802 177.584 -0.302 0.000 1.186 110 A CA 1.676 53.587 52.037 -0.210 0.000 0.620 110 A CB -0.529 18.356 19.000 -0.192 0.000 0.822 110 A HN 0.347 nan 8.150 nan 0.000 0.443 111 M N -0.829 118.525 119.600 -0.410 0.000 2.132 111 M HA -0.046 4.450 4.480 0.026 0.000 0.263 111 M C 2.100 178.189 176.300 -0.351 0.000 1.065 111 M CA 1.179 56.047 55.300 -0.721 0.000 1.122 111 M CB -0.432 31.719 32.600 -0.748 0.000 1.365 111 M HN 0.363 nan 8.290 nan 0.000 0.411 112 L N -0.124 120.987 121.223 -0.186 0.000 2.083 112 L HA -0.213 4.143 4.340 0.026 0.000 0.209 112 L C 2.386 179.452 176.870 0.327 0.000 1.083 112 L CA 1.285 56.110 54.840 -0.026 0.000 0.752 112 L CB -0.499 41.462 42.059 -0.164 0.000 0.899 112 L HN 0.268 nan 8.230 nan 0.000 0.433 113 K N 0.002 120.477 120.400 0.124 0.000 2.097 113 K HA -0.147 4.189 4.320 0.026 0.000 0.205 113 K C 2.114 178.756 176.600 0.069 0.000 1.050 113 K CA 1.095 57.382 56.287 -0.001 0.000 0.938 113 K CB 0.035 32.344 32.500 -0.319 0.000 0.718 113 K HN 0.256 nan 8.250 nan 0.000 0.442 114 K N 0.640 121.062 120.400 0.038 0.000 2.097 114 K HA -0.047 4.289 4.320 0.026 0.000 0.205 114 K C 2.060 178.829 176.600 0.281 0.000 1.050 114 K CA 1.043 57.411 56.287 0.136 0.000 0.938 114 K CB -0.044 32.526 32.500 0.116 0.000 0.718 114 K HN 0.096 nan 8.250 nan 0.000 0.442 115 I N 0.998 121.778 120.570 0.349 0.000 2.252 115 I HA -0.281 3.904 4.170 0.026 0.000 0.245 115 I C 2.675 179.010 176.117 0.364 0.000 1.102 115 I CA 1.081 62.627 61.300 0.410 0.000 1.385 115 I CB -0.181 38.082 38.000 0.438 0.000 1.064 115 I HN 0.163 nan 8.210 nan 0.000 0.414 116 Q N 1.497 121.516 119.800 0.365 0.000 2.096 116 Q HA -0.240 4.115 4.340 0.026 0.000 0.204 116 Q C 1.884 177.952 176.000 0.114 0.000 0.982 116 Q CA 1.853 57.751 55.803 0.158 0.000 0.850 116 Q CB -0.131 28.764 28.738 0.261 0.000 0.901 116 Q HN 0.487 nan 8.270 nan 0.000 0.422 117 E N 0.060 120.341 120.200 0.134 0.000 2.285 117 E HA -0.018 4.348 4.350 0.026 0.000 0.194 117 E C 0.676 177.339 176.600 0.105 0.000 0.997 117 E CA 0.486 56.941 56.400 0.093 0.000 0.845 117 E CB 0.042 29.785 29.700 0.071 0.000 0.782 117 E HN 0.417 nan 8.360 nan 0.000 0.491 118 S N 0.654 116.446 115.700 0.155 0.000 2.641 118 S HA 0.041 4.527 4.470 0.026 0.000 0.261 118 S C 0.593 175.281 174.600 0.147 0.000 1.257 118 S CA -0.624 57.671 58.200 0.159 0.000 0.983 118 S CB 0.800 64.129 63.200 0.215 0.000 0.990 118 S HN -0.090 nan 8.310 nan 0.000 0.572 119 D N -0.259 120.223 120.400 0.136 0.000 2.328 119 D HA 0.149 4.804 4.640 0.026 0.000 0.226 119 D C -0.078 176.307 176.300 0.142 0.000 1.066 119 D CA -0.007 54.054 54.000 0.100 0.000 0.861 119 D CB -0.453 40.385 40.800 0.063 0.000 0.912 119 D HN 0.493 nan 8.370 nan 0.000 0.521 120 F N 2.663 122.645 119.950 0.053 0.000 2.593 120 F HA -0.084 4.458 4.527 0.025 0.000 0.393 120 F C 1.424 177.244 175.800 0.033 0.000 1.037 120 F CA -0.284 57.756 58.000 0.067 0.000 1.195 120 F CB 0.594 39.687 39.000 0.154 0.000 1.034 120 F HN -0.204 nan 8.300 nan 0.000 0.552 121 S N 3.244 118.637 115.700 -0.512 0.000 2.578 121 S HA 0.402 4.888 4.470 0.026 0.000 0.231 121 S C 0.833 174.990 174.600 -0.738 0.000 0.994 121 S CA -0.070 57.835 58.200 -0.492 0.000 0.956 121 S CB -0.345 62.702 63.200 -0.254 0.000 0.870 121 S HN 0.787 nan 8.310 nan 0.000 0.494 122 G N 1.421 109.270 108.800 -1.585 0.000 2.509 122 G HA2 0.653 4.628 3.960 0.026 0.000 0.269 122 G HA3 0.653 4.628 3.960 0.026 0.000 0.269 122 G C -0.435 174.075 174.900 -0.650 0.000 1.416 122 G CA -1.031 43.429 45.100 -1.067 0.000 1.052 122 G HN 0.415 nan 8.290 nan 0.000 0.542 123 I N -0.177 120.268 120.570 -0.208 0.000 2.412 123 I HA 0.325 4.511 4.170 0.026 0.000 0.296 123 I C -0.192 176.129 176.117 0.340 0.000 0.987 123 I CA -0.403 60.868 61.300 -0.048 0.000 1.180 123 I CB 2.255 39.946 38.000 -0.514 0.000 1.340 123 I HN 0.203 nan 8.210 nan 0.000 0.455 124 T N 4.496 119.278 114.554 0.379 0.000 2.824 124 T HA 0.300 4.666 4.350 0.026 0.000 0.280 124 T C -0.551 174.273 174.700 0.206 0.000 0.995 124 T CA -0.568 61.731 62.100 0.332 0.000 1.009 124 T CB 1.480 70.499 68.868 0.252 0.000 0.955 124 T HN 0.549 nan 8.240 nan 0.000 0.452 125 E N 2.556 122.874 120.200 0.198 0.000 2.185 125 E HA 0.422 4.788 4.350 0.026 0.000 0.261 125 E C -1.317 175.284 176.600 0.001 0.000 0.879 125 E CA -0.839 55.647 56.400 0.143 0.000 0.756 125 E CB 0.850 30.760 29.700 0.350 0.000 1.152 125 E HN 0.317 nan 8.360 nan 0.000 0.416 126 L N 5.462 126.622 121.223 -0.104 0.000 2.261 126 L HA 0.343 4.699 4.340 0.026 0.000 0.289 126 L C -0.691 176.133 176.870 -0.077 0.000 1.059 126 L CA -0.304 54.452 54.840 -0.139 0.000 0.816 126 L CB 0.701 42.622 42.059 -0.231 0.000 1.191 126 L HN 0.439 nan 8.230 nan 0.000 0.431 127 N N 5.465 124.136 118.700 -0.048 0.000 2.402 127 N HA 0.152 4.908 4.740 0.026 0.000 0.252 127 N C -0.221 175.262 175.510 -0.046 0.000 1.118 127 N CA 0.032 53.068 53.050 -0.025 0.000 0.945 127 N CB 0.341 38.826 38.487 -0.003 0.000 1.147 127 N HN 0.753 nan 8.380 nan 0.000 0.495 128 L N 2.119 123.313 121.223 -0.048 0.000 2.928 128 L HA 0.201 4.556 4.340 0.026 0.000 0.246 128 L C 0.607 177.422 176.870 -0.091 0.000 1.239 128 L CA -0.095 54.709 54.840 -0.060 0.000 1.035 128 L CB -0.119 41.915 42.059 -0.041 0.000 1.360 128 L HN 0.531 nan 8.230 nan 0.000 0.529 129 S N -3.053 112.594 115.700 -0.088 0.000 3.067 129 S HA 0.034 4.519 4.470 0.026 0.000 0.253 129 S C 0.187 174.736 174.600 -0.086 0.000 0.942 129 S CA -0.521 57.597 58.200 -0.137 0.000 1.197 129 S CB -0.425 62.680 63.200 -0.158 0.000 1.143 129 S HN 0.273 nan 8.310 nan 0.000 0.638 130 C N 5.791 125.064 119.300 -0.045 0.000 2.601 130 C HA 0.349 4.825 4.460 0.026 0.000 0.405 130 C C -1.189 173.794 174.990 -0.011 0.000 1.441 130 C CA -0.841 58.169 59.018 -0.013 0.000 1.555 130 C CB 0.236 27.977 27.740 0.001 0.000 2.450 130 C HN 0.494 nan 8.230 nan 0.000 0.614 131 P HA 0.145 nan 4.420 nan 0.000 0.263 131 P C -0.038 177.288 177.300 0.044 0.000 1.448 131 P CA 0.526 63.643 63.100 0.029 0.000 0.983 131 P CB 0.037 31.766 31.700 0.049 0.000 1.481 132 N N -0.235 118.488 118.700 0.039 0.000 2.238 132 N HA 0.111 4.867 4.740 0.026 0.000 0.235 132 N C -0.342 175.189 175.510 0.035 0.000 1.209 132 N CA -0.029 53.048 53.050 0.046 0.000 0.879 132 N CB 1.493 40.013 38.487 0.055 0.000 1.136 132 N HN -0.018 nan 8.380 nan 0.000 0.517 133 V N 3.009 122.938 119.914 0.024 0.000 2.318 133 V HA 0.290 4.426 4.120 0.026 0.000 0.271 133 V C -2.133 173.967 176.094 0.010 0.000 1.030 133 V CA -1.717 60.593 62.300 0.017 0.000 0.844 133 V CB 1.196 33.025 31.823 0.011 0.000 1.015 133 V HN -0.094 nan 8.190 nan 0.000 0.460 134 P HA 0.126 nan 4.420 nan 0.000 0.260 134 P C 1.049 178.346 177.300 -0.006 0.000 1.172 134 P CA 1.378 64.477 63.100 -0.001 0.000 0.760 134 P CB 0.451 32.151 31.700 0.001 0.000 0.773 135 G N 2.194 110.986 108.800 -0.013 0.000 2.168 135 G HA2 -0.288 3.688 3.960 0.026 0.000 0.263 135 G HA3 -0.288 3.688 3.960 0.026 0.000 0.263 135 G C 0.208 175.102 174.900 -0.010 0.000 0.977 135 G CA 0.111 45.203 45.100 -0.014 0.000 0.659 135 G HN 0.672 nan 8.290 nan 0.000 0.533 136 K N 1.146 121.542 120.400 -0.006 0.000 2.579 136 K HA 0.405 4.741 4.320 0.026 0.000 0.225 136 K C -2.277 174.321 176.600 -0.003 0.000 0.992 136 K CA -1.728 54.556 56.287 -0.006 0.000 1.018 136 K CB 1.974 34.471 32.500 -0.006 0.000 1.249 136 K HN 0.156 nan 8.250 nan 0.000 0.489 137 P HA 0.021 nan 4.420 nan 0.000 0.272 137 P C -0.867 176.431 177.300 -0.003 0.000 1.240 137 P CA -0.203 62.907 63.100 0.016 0.000 0.791 137 P CB 0.699 32.415 31.700 0.027 0.000 0.978 138 Q N 0.823 120.618 119.800 -0.009 0.000 2.263 138 Q HA 0.026 4.382 4.340 0.026 0.000 0.270 138 Q C 1.112 177.048 176.000 -0.107 0.000 1.104 138 Q CA -0.350 55.382 55.803 -0.119 0.000 0.909 138 Q CB 0.392 28.939 28.738 -0.319 0.000 1.214 138 Q HN 0.322 nan 8.270 nan 0.000 0.400 139 L N 3.701 124.875 121.223 -0.081 0.000 2.081 139 L HA -0.219 4.137 4.340 0.026 0.000 0.212 139 L C 1.846 178.697 176.870 -0.032 0.000 1.080 139 L CA 2.342 57.154 54.840 -0.045 0.000 0.754 139 L CB -0.514 41.522 42.059 -0.038 0.000 0.893 139 L HN 0.789 nan 8.230 nan 0.000 0.433 140 A N -2.266 120.512 122.820 -0.070 0.000 2.248 140 A HA -0.147 4.189 4.320 0.026 0.000 0.210 140 A C 1.325 178.990 177.584 0.136 0.000 1.174 140 A CA 0.817 52.882 52.037 0.046 0.000 0.750 140 A CB -0.844 18.176 19.000 0.033 0.000 0.780 140 A HN 0.572 nan 8.150 nan 0.000 0.478 141 Y N -0.793 119.474 120.300 -0.054 0.000 2.457 141 Y HA 0.178 4.744 4.550 0.027 0.000 0.263 141 Y C 0.401 175.988 175.900 -0.520 0.000 1.164 141 Y CA -0.921 57.035 58.100 -0.240 0.000 1.274 141 Y CB 0.383 38.758 38.460 -0.143 0.000 1.097 141 Y HN 0.279 nan 8.280 nan 0.000 0.523 142 D N -0.100 120.188 120.400 -0.186 0.000 2.479 142 D HA 0.097 4.753 4.640 0.026 0.000 0.247 142 D C 0.559 176.805 176.300 -0.091 0.000 1.119 142 D CA -0.303 53.581 54.000 -0.195 0.000 0.922 142 D CB -0.090 40.675 40.800 -0.058 0.000 1.014 142 D HN -0.074 nan 8.370 nan 0.000 0.510 143 F N 1.434 121.422 119.950 0.063 0.000 2.154 143 F HA -0.115 4.427 4.527 0.026 0.000 0.301 143 F C 2.300 178.135 175.800 0.057 0.000 1.087 143 F CA 0.854 58.886 58.000 0.054 0.000 1.274 143 F CB -0.506 38.508 39.000 0.022 0.000 1.009 143 F HN 0.396 nan 8.300 nan 0.000 0.485 144 E N 0.012 120.333 120.200 0.202 0.000 2.031 144 E HA -0.167 4.199 4.350 0.026 0.000 0.193 144 E C 2.436 179.100 176.600 0.105 0.000 0.994 144 E CA 1.031 57.513 56.400 0.136 0.000 0.800 144 E CB -0.270 29.486 29.700 0.093 0.000 0.752 144 E HN 0.299 nan 8.360 nan 0.000 0.447 145 A N 0.206 123.070 122.820 0.073 0.000 1.933 145 A HA -0.172 4.163 4.320 0.026 0.000 0.218 145 A C 2.324 179.944 177.584 0.060 0.000 1.175 145 A CA 1.921 53.988 52.037 0.050 0.000 0.628 145 A CB -0.780 18.233 19.000 0.023 0.000 0.814 145 A HN 0.237 nan 8.150 nan 0.000 0.444 146 T N -0.619 113.991 114.554 0.093 0.000 2.737 146 T HA -0.143 4.223 4.350 0.026 0.000 0.265 146 T C 1.888 176.657 174.700 0.115 0.000 1.038 146 T CA 1.579 63.739 62.100 0.101 0.000 1.144 146 T CB -0.195 68.774 68.868 0.169 0.000 0.866 146 T HN 0.744 nan 8.240 nan 0.000 0.434 147 E N 0.987 121.290 120.200 0.172 0.000 2.077 147 E HA -0.175 4.191 4.350 0.026 0.000 0.193 147 E C 2.229 178.937 176.600 0.180 0.000 0.989 147 E CA 1.151 57.689 56.400 0.230 0.000 0.800 147 E CB -0.062 29.771 29.700 0.222 0.000 0.746 147 E HN 0.386 nan 8.360 nan 0.000 0.452 148 K N 0.186 120.657 120.400 0.117 0.000 2.057 148 K HA -0.192 4.144 4.320 0.026 0.000 0.207 148 K C 2.263 178.887 176.600 0.039 0.000 1.049 148 K CA 1.301 57.639 56.287 0.084 0.000 0.931 148 K CB -0.180 32.357 32.500 0.062 0.000 0.714 148 K HN 0.180 nan 8.250 nan 0.000 0.440 149 L N 1.435 122.660 121.223 0.004 0.000 2.027 149 L HA -0.111 4.245 4.340 0.026 0.000 0.206 149 L C 1.936 178.721 176.870 -0.142 0.000 1.074 149 L CA 1.533 56.340 54.840 -0.055 0.000 0.745 149 L CB -0.395 41.624 42.059 -0.066 0.000 0.898 149 L HN 0.224 nan 8.230 nan 0.000 0.433 150 L N -0.693 120.417 121.223 -0.190 0.000 2.083 150 L HA -0.224 4.132 4.340 0.026 0.000 0.209 150 L C 2.601 179.182 176.870 -0.481 0.000 1.083 150 L CA 1.359 55.928 54.840 -0.451 0.000 0.752 150 L CB -0.624 41.067 42.059 -0.614 0.000 0.899 150 L HN 0.284 nan 8.230 nan 0.000 0.433 151 K N 0.009 120.325 120.400 -0.141 0.000 2.057 151 K HA -0.244 4.092 4.320 0.026 0.000 0.207 151 K C 2.050 178.683 176.600 0.055 0.000 1.049 151 K CA 1.661 58.029 56.287 0.135 0.000 0.931 151 K CB -0.084 32.573 32.500 0.263 0.000 0.714 151 K HN 0.325 nan 8.250 nan 0.000 0.440 152 E N 0.835 121.036 120.200 0.000 0.000 2.072 152 E HA -0.150 4.216 4.350 0.026 0.000 0.191 152 E C 1.910 178.471 176.600 -0.065 0.000 0.985 152 E CA 0.858 57.278 56.400 0.035 0.000 0.801 152 E CB 0.161 29.895 29.700 0.058 0.000 0.750 152 E HN -0.011 nan 8.360 nan 0.000 0.452 153 V N 0.521 120.253 119.914 -0.304 0.000 2.287 153 V HA -0.242 3.894 4.120 0.026 0.000 0.248 153 V C 1.811 177.311 176.094 -0.989 0.000 1.053 153 V CA 1.752 63.593 62.300 -0.764 0.000 1.027 153 V CB -0.566 30.724 31.823 -0.888 0.000 0.646 153 V HN 0.319 nan 8.190 nan 0.000 0.447 154 F N 0.886 120.592 119.950 -0.406 0.000 2.816 154 F HA -0.009 4.532 4.527 0.025 0.000 0.302 154 F C 2.274 178.002 175.800 -0.121 0.000 1.178 154 F CA 1.062 58.915 58.000 -0.246 0.000 1.421 154 F CB -1.038 37.881 39.000 -0.134 0.000 1.114 154 F HN 0.289 nan 8.300 nan 0.000 0.573 155 T N -3.329 111.232 114.554 0.011 0.000 3.100 155 T HA -0.046 4.320 4.350 0.026 0.000 0.253 155 T C 1.171 175.989 174.700 0.197 0.000 1.118 155 T CA 0.841 63.023 62.100 0.137 0.000 1.058 155 T CB -0.586 68.392 68.868 0.184 0.000 0.953 155 T HN 0.381 nan 8.240 nan 0.000 0.515 156 F N -1.927 118.070 119.950 0.079 0.000 2.839 156 F HA 0.545 5.087 4.527 0.026 0.000 0.355 156 F C -0.070 175.778 175.800 0.080 0.000 0.904 156 F CA -1.786 56.253 58.000 0.065 0.000 1.098 156 F CB 0.169 39.196 39.000 0.045 0.000 0.982 156 F HN 0.010 nan 8.300 nan 0.000 0.600 157 F N 3.904 123.424 119.950 -0.717 0.000 2.438 157 F HA 0.394 4.936 4.527 0.024 0.000 0.360 157 F C 1.439 177.155 175.800 -0.142 0.000 1.118 157 F CA 0.257 58.009 58.000 -0.413 0.000 1.164 157 F CB 1.232 39.792 39.000 -0.732 0.000 1.131 157 F HN 0.238 nan 8.300 nan 0.000 0.527 158 T N 1.220 115.552 114.554 -0.370 0.000 3.023 158 T HA 0.265 4.631 4.350 0.026 0.000 0.253 158 T C 0.619 175.153 174.700 -0.277 0.000 1.038 158 T CA -0.256 61.729 62.100 -0.192 0.000 0.962 158 T CB -0.125 68.673 68.868 -0.117 0.000 1.018 158 T HN 0.373 nan 8.240 nan 0.000 0.521 159 K N 2.013 122.020 120.400 -0.655 0.000 2.107 159 K HA 0.416 4.752 4.320 0.026 0.000 0.251 159 K C -2.807 173.749 176.600 -0.073 0.000 1.012 159 K CA -2.277 53.759 56.287 -0.418 0.000 0.920 159 K CB 0.093 32.270 32.500 -0.538 0.000 1.033 159 K HN 0.006 nan 8.250 nan 0.000 0.478 160 P HA -0.060 nan 4.420 nan 0.000 0.260 160 P C -1.241 176.206 177.300 0.246 0.000 1.185 160 P CA 0.231 63.392 63.100 0.100 0.000 0.763 160 P CB 0.312 32.022 31.700 0.016 0.000 0.776 161 L N 4.137 125.487 121.223 0.212 0.000 2.408 161 L HA 0.823 5.178 4.340 0.026 0.000 0.268 161 L C -0.169 176.607 176.870 -0.157 0.000 0.986 161 L CA -0.193 54.706 54.840 0.098 0.000 0.820 161 L CB 2.018 44.127 42.059 0.084 0.000 1.303 161 L HN 0.471 nan 8.230 nan 0.000 0.411 162 G N 2.757 111.272 108.800 -0.475 0.000 2.569 162 G HA2 0.672 4.648 3.960 0.026 0.000 0.300 162 G HA3 0.672 4.648 3.960 0.026 0.000 0.300 162 G C -1.527 173.043 174.900 -0.550 0.000 1.269 162 G CA -0.352 44.062 45.100 -1.144 0.000 0.959 162 G HN 0.942 nan 8.290 nan 0.000 0.478 163 V N -1.579 118.110 119.914 -0.374 0.000 2.540 163 V HA 0.774 4.910 4.120 0.026 0.000 0.302 163 V C -0.553 175.529 176.094 -0.019 0.000 1.035 163 V CA -1.500 60.715 62.300 -0.142 0.000 0.873 163 V CB 1.548 33.317 31.823 -0.089 0.000 0.992 163 V HN 0.641 nan 8.190 nan 0.000 0.428 164 K N 4.744 125.158 120.400 0.024 0.000 2.262 164 K HA 0.662 4.998 4.320 0.026 0.000 0.282 164 K C -0.946 175.674 176.600 0.033 0.000 1.066 164 K CA -0.224 56.107 56.287 0.072 0.000 0.901 164 K CB 0.446 32.992 32.500 0.075 0.000 1.089 164 K HN 0.868 nan 8.250 nan 0.000 0.476 165 L N 6.682 127.938 121.223 0.055 0.000 2.334 165 L HA 0.642 4.998 4.340 0.026 0.000 0.272 165 L C -1.959 174.882 176.870 -0.048 0.000 1.020 165 L CA -2.410 52.450 54.840 0.033 0.000 0.812 165 L CB 1.875 44.032 42.059 0.162 0.000 1.264 165 L HN 0.638 nan 8.230 nan 0.000 0.439 166 P HA 0.280 nan 4.420 nan 0.000 0.278 166 P C -2.808 174.276 177.300 -0.360 0.000 1.266 166 P CA -1.999 60.915 63.100 -0.310 0.000 0.807 166 P CB 0.353 31.657 31.700 -0.661 0.000 1.094 167 P HA 0.208 nan 4.420 nan 0.000 0.278 167 P C -1.121 175.839 177.300 -0.566 0.000 1.238 167 P CA 0.186 63.108 63.100 -0.296 0.000 0.794 167 P CB 0.323 31.904 31.700 -0.198 0.000 0.955 168 Y N 0.890 120.970 120.300 -0.368 0.000 2.487 168 Y HA 0.410 4.975 4.550 0.026 0.000 0.337 168 Y C 0.801 176.237 175.900 -0.772 0.000 1.076 168 Y CA -0.413 57.418 58.100 -0.448 0.000 1.115 168 Y CB 1.239 39.208 38.460 -0.819 0.000 1.235 168 Y HN 0.226 nan 8.280 nan 0.000 0.468 169 F N -0.627 119.399 119.950 0.126 0.000 2.772 169 F HA 0.236 4.779 4.527 0.027 0.000 0.316 169 F C -0.161 175.671 175.800 0.054 0.000 1.114 169 F CA -0.453 57.617 58.000 0.118 0.000 1.191 169 F CB 0.833 39.886 39.000 0.089 0.000 1.065 169 F HN 0.347 nan 8.300 nan 0.000 0.534 170 D N 0.804 121.243 120.400 0.065 0.000 2.863 170 D HA 0.290 4.946 4.640 0.026 0.000 0.245 170 D C 0.917 177.195 176.300 -0.038 0.000 1.211 170 D CA -0.205 53.751 54.000 -0.074 0.000 0.888 170 D CB 1.992 42.542 40.800 -0.416 0.000 1.483 170 D HN 0.053 nan 8.370 nan 0.000 0.533 171 L N 2.557 123.836 121.223 0.093 0.000 2.127 171 L HA -0.150 4.206 4.340 0.026 0.000 0.211 171 L C 2.315 179.230 176.870 0.075 0.000 1.089 171 L CA 0.811 55.764 54.840 0.187 0.000 0.757 171 L CB -0.193 41.925 42.059 0.098 0.000 0.899 171 L HN 0.362 nan 8.230 nan 0.000 0.434 172 V N -0.832 119.063 119.914 -0.032 0.000 2.515 172 V HA -0.280 3.856 4.120 0.026 0.000 0.250 172 V C 2.230 178.308 176.094 -0.026 0.000 1.058 172 V CA 1.634 63.913 62.300 -0.034 0.000 1.064 172 V CB -0.814 30.986 31.823 -0.040 0.000 0.675 172 V HN 0.516 nan 8.190 nan 0.000 0.461 173 H N -1.550 117.424 119.070 -0.159 0.000 2.389 173 H HA -0.112 4.459 4.556 0.026 0.000 0.299 173 H C 2.237 177.228 175.328 -0.561 0.000 1.081 173 H CA 1.499 57.338 56.048 -0.347 0.000 1.345 173 H CB -0.047 29.605 29.762 -0.183 0.000 1.393 173 H HN 0.385 nan 8.280 nan 0.000 0.520 174 F N 1.207 121.020 119.950 -0.228 0.000 2.186 174 F HA -0.174 4.368 4.527 0.026 0.000 0.299 174 F C 2.100 177.749 175.800 -0.253 0.000 1.090 174 F CA 0.982 58.737 58.000 -0.408 0.000 1.307 174 F CB -0.207 38.524 39.000 -0.447 0.000 1.019 174 F HN 0.133 nan 8.300 nan 0.000 0.489 175 D N 0.287 120.683 120.400 -0.006 0.000 2.097 175 D HA -0.147 4.509 4.640 0.026 0.000 0.195 175 D C 2.529 178.772 176.300 -0.095 0.000 0.989 175 D CA 1.312 55.292 54.000 -0.033 0.000 0.827 175 D CB -0.468 40.312 40.800 -0.033 0.000 0.966 175 D HN 0.229 nan 8.370 nan 0.000 0.456 176 I N 0.523 120.965 120.570 -0.213 0.000 2.179 176 I HA -0.249 3.937 4.170 0.026 0.000 0.242 176 I C 2.543 178.460 176.117 -0.334 0.000 1.088 176 I CA 0.806 61.899 61.300 -0.345 0.000 1.357 176 I CB -0.172 37.427 38.000 -0.667 0.000 1.051 176 I HN -0.004 nan 8.210 nan 0.000 0.409 177 M N 0.280 119.663 119.600 -0.362 0.000 2.175 177 M HA -0.154 4.342 4.480 0.026 0.000 0.264 177 M C 2.578 178.942 176.300 0.106 0.000 1.063 177 M CA 1.887 57.122 55.300 -0.108 0.000 1.119 177 M CB -0.957 31.628 32.600 -0.025 0.000 1.377 177 M HN 0.313 nan 8.290 nan 0.000 0.415 178 A N -0.300 122.635 122.820 0.192 0.000 1.902 178 A HA -0.218 4.118 4.320 0.026 0.000 0.217 178 A C 2.048 179.666 177.584 0.057 0.000 1.181 178 A CA 2.003 54.163 52.037 0.204 0.000 0.623 178 A CB -0.780 18.345 19.000 0.208 0.000 0.818 178 A HN 0.603 nan 8.150 nan 0.000 0.443 179 E N -0.146 120.052 120.200 -0.003 0.000 2.077 179 E HA -0.177 4.189 4.350 0.026 0.000 0.193 179 E C 1.869 178.428 176.600 -0.068 0.000 0.989 179 E CA 1.338 57.709 56.400 -0.047 0.000 0.800 179 E CB -0.229 29.433 29.700 -0.063 0.000 0.746 179 E HN 0.678 nan 8.360 nan 0.000 0.452 180 I N 0.784 121.333 120.570 -0.035 0.000 2.142 180 I HA -0.294 3.891 4.170 0.026 0.000 0.240 180 I C 2.422 178.553 176.117 0.023 0.000 1.078 180 I CA 0.960 62.261 61.300 0.002 0.000 1.343 180 I CB -0.258 37.799 38.000 0.095 0.000 1.046 180 I HN 0.208 nan 8.210 nan 0.000 0.405 181 L N 0.386 121.666 121.223 0.094 0.000 2.093 181 L HA -0.187 4.169 4.340 0.026 0.000 0.208 181 L C 2.099 178.982 176.870 0.022 0.000 1.085 181 L CA 1.070 56.000 54.840 0.151 0.000 0.755 181 L CB -0.837 41.275 42.059 0.088 0.000 0.904 181 L HN 0.313 nan 8.230 nan 0.000 0.435 182 N N 0.674 119.344 118.700 -0.050 0.000 2.443 182 N HA -0.199 4.556 4.740 0.026 0.000 0.184 182 N C 1.766 177.153 175.510 -0.205 0.000 1.037 182 N CA 1.029 54.022 53.050 -0.095 0.000 0.896 182 N CB -0.138 38.307 38.487 -0.070 0.000 0.959 182 N HN 0.626 nan 8.380 nan 0.000 0.442 183 Q N -0.991 118.578 119.800 -0.386 0.000 2.451 183 Q HA 0.052 4.407 4.340 0.026 0.000 0.206 183 Q C -0.448 175.134 176.000 -0.696 0.000 0.947 183 Q CA 0.420 55.883 55.803 -0.567 0.000 0.937 183 Q CB 0.064 28.356 28.738 -0.744 0.000 1.025 183 Q HN 0.050 nan 8.270 nan 0.000 0.511 184 F N 1.716 121.515 119.950 -0.253 0.000 2.507 184 F HA 0.418 4.960 4.527 0.026 0.000 0.327 184 F C -2.082 173.387 175.800 -0.552 0.000 1.068 184 F CA -3.265 54.413 58.000 -0.536 0.000 0.965 184 F CB 1.168 39.729 39.000 -0.732 0.000 1.192 184 F HN -0.145 nan 8.300 nan 0.000 0.476 185 P HA 0.137 nan 4.420 nan 0.000 0.220 185 P C -0.372 176.793 177.300 -0.224 0.000 1.778 185 P CA 0.331 63.251 63.100 -0.300 0.000 0.912 185 P CB -0.074 31.499 31.700 -0.212 0.000 1.861 186 L N 0.300 121.420 121.223 -0.171 0.000 2.461 186 L HA 0.069 4.425 4.340 0.026 0.000 0.272 186 L C 1.884 178.773 176.870 0.031 0.000 1.197 186 L CA 0.268 55.129 54.840 0.036 0.000 0.836 186 L CB 0.387 42.480 42.059 0.057 0.000 1.105 186 L HN 0.035 nan 8.230 nan 0.000 0.477 187 T N 1.324 115.908 114.554 0.050 0.000 2.937 187 T HA 0.033 4.398 4.350 0.026 0.000 0.260 187 T C -0.573 174.212 174.700 0.142 0.000 1.051 187 T CA 0.964 63.095 62.100 0.052 0.000 1.141 187 T CB 0.043 68.963 68.868 0.088 0.000 0.879 187 T HN 0.613 nan 8.240 nan 0.000 0.459 188 Y N -2.017 118.330 120.300 0.079 0.000 2.779 188 Y HA 0.652 5.220 4.550 0.030 0.000 0.340 188 Y C -2.016 173.965 175.900 0.134 0.000 1.252 188 Y CA -1.773 56.414 58.100 0.145 0.000 1.072 188 Y CB 0.851 39.513 38.460 0.336 0.000 1.343 188 Y HN -0.282 nan 8.280 nan 0.000 0.450 189 V N 2.553 122.695 119.914 0.380 0.000 2.588 189 V HA 0.445 4.580 4.120 0.026 0.000 0.304 189 V C -1.125 175.196 176.094 0.378 0.000 1.042 189 V CA -0.773 61.635 62.300 0.179 0.000 0.877 189 V CB 1.764 33.534 31.823 -0.088 0.000 0.996 189 V HN 0.762 nan 8.190 nan 0.000 0.425 190 N N 2.750 121.642 118.700 0.320 0.000 2.511 190 N HA 0.385 5.141 4.740 0.026 0.000 0.249 190 N C -1.000 174.624 175.510 0.190 0.000 0.971 190 N CA -0.086 53.135 53.050 0.284 0.000 0.938 190 N CB 1.656 40.344 38.487 0.336 0.000 1.131 190 N HN 0.607 nan 8.380 nan 0.000 0.505 191 S N 1.817 117.639 115.700 0.203 0.000 2.478 191 S HA 0.649 5.135 4.470 0.026 0.000 0.312 191 S C -0.189 174.531 174.600 0.200 0.000 1.094 191 S CA -0.678 57.663 58.200 0.236 0.000 1.081 191 S CB 1.236 64.662 63.200 0.377 0.000 1.007 191 S HN 0.443 nan 8.310 nan 0.000 0.475 192 V N 1.145 121.160 119.914 0.168 0.000 3.102 192 V HA 0.690 4.826 4.120 0.026 0.000 0.312 192 V C -0.185 175.966 176.094 0.095 0.000 1.135 192 V CA -1.105 61.275 62.300 0.134 0.000 1.022 192 V CB 1.842 33.740 31.823 0.124 0.000 1.056 192 V HN 0.690 nan 8.190 nan 0.000 0.436 193 N N 0.625 119.361 118.700 0.061 0.000 2.366 193 N HA 0.318 5.073 4.740 0.026 0.000 0.277 193 N C 0.315 175.866 175.510 0.068 0.000 1.275 193 N CA -0.028 53.053 53.050 0.051 0.000 0.964 193 N CB 1.384 39.878 38.487 0.012 0.000 1.167 193 N HN 0.920 nan 8.380 nan 0.000 0.568 194 S N 0.247 115.989 115.700 0.071 0.000 2.566 194 S HA 0.117 4.603 4.470 0.026 0.000 0.280 194 S C 0.643 175.310 174.600 0.110 0.000 1.343 194 S CA -0.278 57.975 58.200 0.088 0.000 1.036 194 S CB 0.158 63.404 63.200 0.075 0.000 0.866 194 S HN 0.342 nan 8.310 nan 0.000 0.526 195 I N 2.471 123.122 120.570 0.134 0.000 2.505 195 I HA 0.098 4.283 4.170 0.026 0.000 0.287 195 I C 1.310 177.506 176.117 0.132 0.000 1.104 195 I CA -0.129 61.284 61.300 0.188 0.000 1.387 195 I CB -0.076 38.034 38.000 0.184 0.000 1.404 195 I HN 0.689 nan 8.210 nan 0.000 0.528 196 G N 5.134 114.033 108.800 0.165 0.000 2.491 196 G HA2 0.003 3.979 3.960 0.026 0.000 0.242 196 G HA3 0.003 3.979 3.960 0.026 0.000 0.242 196 G C 0.421 175.392 174.900 0.119 0.000 1.266 196 G CA -0.309 44.872 45.100 0.136 0.000 0.844 196 G HN 0.854 nan 8.290 nan 0.000 0.571 197 N N -0.281 118.498 118.700 0.130 0.000 2.688 197 N HA -0.148 4.608 4.740 0.026 0.000 0.258 197 N C 0.792 176.385 175.510 0.139 0.000 1.016 197 N CA 1.123 54.296 53.050 0.206 0.000 0.747 197 N CB -0.830 37.813 38.487 0.260 0.000 0.895 197 N HN 0.904 nan 8.380 nan 0.000 0.543 198 G N -0.457 108.343 108.800 0.001 0.000 2.522 198 G HA2 0.652 4.628 3.960 0.026 0.000 0.304 198 G HA3 0.652 4.628 3.960 0.026 0.000 0.304 198 G C -0.366 174.371 174.900 -0.271 0.000 1.210 198 G CA -0.450 44.572 45.100 -0.129 0.000 0.960 198 G HN 0.225 nan 8.290 nan 0.000 0.497 199 L N -0.697 120.331 121.223 -0.326 0.000 2.431 199 L HA 0.779 5.135 4.340 0.026 0.000 0.266 199 L C -1.734 175.031 176.870 -0.175 0.000 0.978 199 L CA -0.956 53.651 54.840 -0.388 0.000 0.822 199 L CB 2.028 43.698 42.059 -0.648 0.000 1.310 199 L HN 0.444 nan 8.230 nan 0.000 0.409 200 F N 5.112 124.922 119.950 -0.234 0.000 2.540 200 F HA 0.765 5.308 4.527 0.027 0.000 0.317 200 F C -1.006 174.722 175.800 -0.121 0.000 1.104 200 F CA -0.584 57.324 58.000 -0.155 0.000 0.913 200 F CB 1.427 40.355 39.000 -0.121 0.000 1.170 200 F HN 0.328 nan 8.300 nan 0.000 0.450 201 I N 4.294 124.396 120.570 -0.781 0.000 2.569 201 I HA 0.254 4.440 4.170 0.026 0.000 0.296 201 I C -1.180 174.666 176.117 -0.452 0.000 1.028 201 I CA -0.926 60.111 61.300 -0.439 0.000 1.082 201 I CB 1.913 39.719 38.000 -0.324 0.000 1.264 201 I HN 0.435 nan 8.210 nan 0.000 0.429 202 D N 8.071 128.381 120.400 -0.150 0.000 2.380 202 D HA 0.197 4.853 4.640 0.026 0.000 0.230 202 D C -1.595 174.658 176.300 -0.078 0.000 1.154 202 D CA -2.220 51.749 54.000 -0.053 0.000 0.859 202 D CB 1.609 42.427 40.800 0.031 0.000 1.045 202 D HN 0.226 nan 8.370 nan 0.000 0.495 203 P HA -0.171 nan 4.420 nan 0.000 0.218 203 P C 1.056 178.332 177.300 -0.040 0.000 1.148 203 P CA 0.858 63.912 63.100 -0.076 0.000 0.822 203 P CB 0.699 32.353 31.700 -0.077 0.000 0.784 204 E N 0.972 121.158 120.200 -0.022 0.000 2.047 204 E HA -0.073 4.292 4.350 0.026 0.000 0.191 204 E C 2.092 178.687 176.600 -0.009 0.000 0.987 204 E CA 1.551 57.944 56.400 -0.010 0.000 0.799 204 E CB -1.118 28.582 29.700 0.001 0.000 0.752 204 E HN 0.135 nan 8.360 nan 0.000 0.449 205 A N 0.153 122.970 122.820 -0.006 0.000 2.169 205 A HA 0.030 4.365 4.320 0.026 0.000 0.212 205 A C 0.274 177.852 177.584 -0.010 0.000 1.153 205 A CA 0.817 52.852 52.037 -0.003 0.000 0.756 205 A CB -0.403 18.601 19.000 0.007 0.000 0.813 205 A HN 0.373 nan 8.150 nan 0.000 0.471 206 E N -0.294 119.892 120.200 -0.023 0.000 2.476 206 E HA -0.153 4.213 4.350 0.026 0.000 0.251 206 E C -0.518 176.066 176.600 -0.027 0.000 1.130 206 E CA 0.519 56.900 56.400 -0.031 0.000 0.736 206 E CB -1.852 27.834 29.700 -0.022 0.000 1.298 206 E HN 0.568 nan 8.360 nan 0.000 0.400 207 S N -1.231 114.453 115.700 -0.026 0.000 2.651 207 S HA 0.614 5.099 4.470 0.026 0.000 0.279 207 S C 0.128 174.717 174.600 -0.018 0.000 1.148 207 S CA -0.544 57.648 58.200 -0.014 0.000 0.837 207 S CB 2.065 65.267 63.200 0.004 0.000 1.138 207 S HN 0.335 nan 8.310 nan 0.000 0.478 208 V N 0.063 119.975 119.914 -0.004 0.000 3.385 208 V HA 0.526 4.662 4.120 0.026 0.000 0.301 208 V C 1.106 177.225 176.094 0.042 0.000 1.082 208 V CA 0.095 62.397 62.300 0.003 0.000 1.085 208 V CB 0.456 32.286 31.823 0.011 0.000 1.152 208 V HN 1.024 nan 8.190 nan 0.000 0.465 209 V N -0.633 119.325 119.914 0.074 0.000 3.528 209 V HA 0.451 4.587 4.120 0.026 0.000 0.294 209 V C 0.576 176.695 176.094 0.041 0.000 1.404 209 V CA 0.585 62.932 62.300 0.079 0.000 1.065 209 V CB -0.964 30.943 31.823 0.140 0.000 0.904 209 V HN 0.871 nan 8.190 nan 0.000 0.435 210 I N -2.842 117.751 120.570 0.038 0.000 2.689 210 I HA 0.592 4.778 4.170 0.026 0.000 0.299 210 I C 0.879 177.025 176.117 0.048 0.000 1.059 210 I CA -0.915 60.405 61.300 0.034 0.000 1.055 210 I CB 2.366 40.380 38.000 0.024 0.000 1.243 210 I HN -0.072 nan 8.210 nan 0.000 0.425 211 K N 3.175 123.603 120.400 0.047 0.000 2.076 211 K HA 0.236 4.572 4.320 0.026 0.000 0.204 211 K C -1.456 175.176 176.600 0.054 0.000 1.051 211 K CA 0.324 56.640 56.287 0.048 0.000 0.949 211 K CB -0.711 31.814 32.500 0.040 0.000 0.726 211 K HN 0.620 nan 8.250 nan 0.000 0.443 212 P HA 0.015 nan 4.420 nan 0.000 0.272 212 P C -1.185 176.162 177.300 0.078 0.000 1.230 212 P CA 0.348 63.482 63.100 0.057 0.000 0.788 212 P CB 0.637 32.369 31.700 0.053 0.000 0.949 213 K N 1.051 121.487 120.400 0.061 0.000 3.071 213 K HA -0.214 4.122 4.320 0.026 0.000 0.262 213 K C -0.096 176.585 176.600 0.136 0.000 0.977 213 K CA 0.848 57.171 56.287 0.061 0.000 0.721 213 K CB -1.803 30.738 32.500 0.069 0.000 1.293 213 K HN 0.544 nan 8.250 nan 0.000 0.475 214 D N -1.571 118.901 120.400 0.119 0.000 2.792 214 D HA -0.245 4.411 4.640 0.026 0.000 0.231 214 D C 0.973 177.434 176.300 0.270 0.000 1.160 214 D CA 1.859 55.962 54.000 0.171 0.000 0.697 214 D CB -1.270 39.623 40.800 0.155 0.000 1.070 214 D HN 0.887 nan 8.370 nan 0.000 0.426 215 G N -1.166 107.757 108.800 0.204 0.000 2.195 215 G HA2 -0.327 3.649 3.960 0.026 0.000 0.246 215 G HA3 -0.327 3.649 3.960 0.026 0.000 0.246 215 G C 0.180 175.137 174.900 0.095 0.000 0.984 215 G CA 0.037 45.210 45.100 0.122 0.000 0.633 215 G HN 0.325 nan 8.290 nan 0.000 0.525 216 F N 1.671 121.623 119.950 0.003 0.000 2.456 216 F HA 0.581 5.124 4.527 0.026 0.000 0.358 216 F C 1.112 176.913 175.800 0.001 0.000 1.095 216 F CA 0.521 58.520 58.000 -0.001 0.000 1.216 216 F CB 1.541 40.540 39.000 -0.002 0.000 1.125 216 F HN 0.357 nan 8.300 nan 0.000 0.549 217 G N 1.019 109.881 108.800 0.102 0.000 2.682 217 G HA2 0.519 4.495 3.960 0.026 0.000 0.290 217 G HA3 0.519 4.495 3.960 0.026 0.000 0.290 217 G C -0.819 174.102 174.900 0.036 0.000 1.425 217 G CA -0.678 44.462 45.100 0.066 0.000 0.807 217 G HN 0.827 nan 8.290 nan 0.000 0.482 218 G N -0.382 108.441 108.800 0.039 0.000 2.406 218 G HA2 0.457 4.433 3.960 0.026 0.000 0.251 218 G HA3 0.457 4.433 3.960 0.026 0.000 0.251 218 G C -0.114 174.789 174.900 0.005 0.000 1.271 218 G CA -0.224 44.899 45.100 0.038 0.000 0.859 218 G HN 0.427 nan 8.290 nan 0.000 0.540 219 I N 1.889 122.461 120.570 0.003 0.000 2.359 219 I HA 0.553 4.739 4.170 0.026 0.000 0.294 219 I C 0.843 176.995 176.117 0.058 0.000 0.987 219 I CA -0.357 60.927 61.300 -0.026 0.000 1.225 219 I CB 0.874 38.801 38.000 -0.121 0.000 1.366 219 I HN 0.554 nan 8.210 nan 0.000 0.466 220 G N 2.441 111.297 108.800 0.093 0.000 2.818 220 G HA2 0.761 4.737 3.960 0.026 0.000 0.286 220 G HA3 0.761 4.737 3.960 0.026 0.000 0.286 220 G C -0.286 174.720 174.900 0.177 0.000 1.364 220 G CA -0.233 44.945 45.100 0.131 0.000 0.938 220 G HN 1.027 nan 8.290 nan 0.000 0.490 221 G N -1.093 107.793 108.800 0.143 0.000 2.512 221 G HA2 0.313 4.289 3.960 0.026 0.000 0.210 221 G HA3 0.313 4.289 3.960 0.026 0.000 0.210 221 G C 1.316 176.278 174.900 0.103 0.000 1.295 221 G CA 0.882 46.046 45.100 0.107 0.000 0.934 221 G HN 1.953 nan 8.290 nan 0.000 0.554 222 A N -1.393 121.434 122.820 0.012 0.000 1.986 222 A HA 0.053 4.389 4.320 0.026 0.000 0.220 222 A C 2.084 179.698 177.584 0.049 0.000 1.171 222 A CA 2.746 54.777 52.037 -0.011 0.000 0.640 222 A CB -0.673 18.262 19.000 -0.108 0.000 0.811 222 A HN 1.102 nan 8.150 nan 0.000 0.451 223 Y N 0.242 120.570 120.300 0.047 0.000 2.193 223 Y HA -0.211 4.354 4.550 0.026 0.000 0.285 223 Y C 2.136 178.085 175.900 0.081 0.000 1.166 223 Y CA 1.669 59.804 58.100 0.058 0.000 1.181 223 Y CB -0.429 38.061 38.460 0.051 0.000 0.976 223 Y HN 0.564 nan 8.280 nan 0.000 0.520 224 I N -2.508 118.222 120.570 0.267 0.000 3.956 224 I HA 0.151 4.337 4.170 0.026 0.000 0.333 224 I C 1.918 178.139 176.117 0.174 0.000 1.302 224 I CA 0.331 61.758 61.300 0.212 0.000 1.122 224 I CB -0.131 37.988 38.000 0.199 0.000 1.013 224 I HN -0.041 nan 8.210 nan 0.000 0.405 225 K N 2.160 122.650 120.400 0.150 0.000 2.063 225 K HA -0.065 4.270 4.320 0.026 0.000 0.208 225 K C -0.546 176.101 176.600 0.079 0.000 1.048 225 K CA 1.919 58.281 56.287 0.124 0.000 0.928 225 K CB -0.839 31.723 32.500 0.102 0.000 0.713 225 K HN 0.298 nan 8.250 nan 0.000 0.442 226 P HA -0.119 nan 4.420 nan 0.000 0.215 226 P C 0.876 178.223 177.300 0.079 0.000 1.153 226 P CA 1.522 64.664 63.100 0.070 0.000 0.853 226 P CB 0.031 31.786 31.700 0.092 0.000 0.788 227 T N -0.899 113.730 114.554 0.126 0.000 2.777 227 T HA -0.079 4.287 4.350 0.026 0.000 0.266 227 T C 1.878 176.631 174.700 0.089 0.000 1.040 227 T CA 1.500 63.672 62.100 0.120 0.000 1.141 227 T CB -0.897 68.085 68.868 0.190 0.000 0.868 227 T HN 0.025 nan 8.240 nan 0.000 0.444 228 A N 1.383 124.272 122.820 0.115 0.000 1.877 228 A HA 0.004 4.340 4.320 0.026 0.000 0.216 228 A C 2.299 179.924 177.584 0.068 0.000 1.186 228 A CA 1.235 53.364 52.037 0.154 0.000 0.620 228 A CB -0.914 18.237 19.000 0.251 0.000 0.822 228 A HN 0.460 nan 8.150 nan 0.000 0.443 229 L N -0.769 120.400 121.223 -0.090 0.000 2.046 229 L HA -0.218 4.137 4.340 0.026 0.000 0.208 229 L C 3.112 179.923 176.870 -0.098 0.000 1.077 229 L CA 1.102 55.809 54.840 -0.222 0.000 0.747 229 L CB -0.592 41.328 42.059 -0.231 0.000 0.896 229 L HN 0.453 nan 8.230 nan 0.000 0.432 230 A N 0.015 122.809 122.820 -0.044 0.000 1.902 230 A HA -0.222 4.114 4.320 0.026 0.000 0.217 230 A C 2.106 179.614 177.584 -0.126 0.000 1.181 230 A CA 1.894 53.893 52.037 -0.064 0.000 0.623 230 A CB -0.646 18.358 19.000 0.006 0.000 0.818 230 A HN 0.480 nan 8.150 nan 0.000 0.443 231 N N -0.062 118.659 118.700 0.035 0.000 2.142 231 N HA -0.115 4.641 4.740 0.026 0.000 0.186 231 N C 1.774 177.380 175.510 0.161 0.000 1.023 231 N CA 1.594 54.739 53.050 0.159 0.000 0.852 231 N CB -0.196 38.524 38.487 0.389 0.000 0.998 231 N HN 0.283 nan 8.380 nan 0.000 0.424 232 V N 1.603 121.612 119.914 0.159 0.000 2.295 232 V HA -0.215 3.921 4.120 0.026 0.000 0.246 232 V C 2.506 178.662 176.094 0.104 0.000 1.049 232 V CA 1.522 63.934 62.300 0.186 0.000 1.024 232 V CB -0.406 31.507 31.823 0.151 0.000 0.648 232 V HN 0.196 nan 8.190 nan 0.000 0.447 233 R N 0.892 121.377 120.500 -0.025 0.000 2.075 233 R HA -0.049 4.307 4.340 0.026 0.000 0.232 233 R C 2.172 178.418 176.300 -0.090 0.000 1.126 233 R CA 1.876 57.953 56.100 -0.039 0.000 0.963 233 R CB -1.036 29.208 30.300 -0.093 0.000 0.858 233 R HN 0.438 nan 8.270 nan 0.000 0.435 234 A N -0.633 121.973 122.820 -0.357 0.000 1.933 234 A HA -0.113 4.223 4.320 0.026 0.000 0.218 234 A C 1.994 179.305 177.584 -0.454 0.000 1.175 234 A CA 1.430 53.068 52.037 -0.665 0.000 0.628 234 A CB -0.695 17.259 19.000 -1.743 0.000 0.814 234 A HN 0.371 nan 8.150 nan 0.000 0.444 235 F N -2.267 117.598 119.950 -0.142 0.000 2.293 235 F HA 0.007 4.551 4.527 0.027 0.000 0.297 235 F C 2.072 177.916 175.800 0.073 0.000 1.089 235 F CA 0.641 58.665 58.000 0.039 0.000 1.377 235 F CB -0.793 38.302 39.000 0.159 0.000 1.051 235 F HN 0.418 nan 8.300 nan 0.000 0.511 236 Y N 1.296 121.678 120.300 0.137 0.000 2.207 236 Y HA -0.252 4.314 4.550 0.026 0.000 0.287 236 Y C 2.601 178.522 175.900 0.035 0.000 1.156 236 Y CA 2.011 60.158 58.100 0.079 0.000 1.182 236 Y CB -0.870 37.598 38.460 0.014 0.000 0.979 236 Y HN 0.097 nan 8.280 nan 0.000 0.521 237 T N -2.745 111.777 114.554 -0.053 0.000 3.129 237 T HA 0.155 4.520 4.350 0.026 0.000 0.251 237 T C 1.551 176.190 174.700 -0.102 0.000 1.117 237 T CA 0.416 62.430 62.100 -0.143 0.000 1.034 237 T CB -0.044 68.777 68.868 -0.078 0.000 0.968 237 T HN 0.356 nan 8.240 nan 0.000 0.526 238 R N -0.423 120.056 120.500 -0.035 0.000 2.310 238 R HA 0.435 4.791 4.340 0.026 0.000 0.199 238 R C 0.226 176.554 176.300 0.048 0.000 0.891 238 R CA -0.194 55.913 56.100 0.010 0.000 1.060 238 R CB 0.295 30.622 30.300 0.044 0.000 1.188 238 R HN 0.314 nan 8.270 nan 0.000 0.607 239 L N 3.366 124.644 121.223 0.092 0.000 2.417 239 L HA 0.152 4.508 4.340 0.026 0.000 0.268 239 L C 0.298 177.169 176.870 0.001 0.000 1.158 239 L CA -0.353 54.534 54.840 0.078 0.000 0.819 239 L CB 0.601 42.734 42.059 0.124 0.000 1.112 239 L HN 0.097 nan 8.230 nan 0.000 0.458 240 K N 2.856 123.252 120.400 -0.006 0.000 2.355 240 K HA 0.137 4.473 4.320 0.026 0.000 0.270 240 K C -1.889 174.700 176.600 -0.019 0.000 1.003 240 K CA -1.230 55.039 56.287 -0.029 0.000 0.957 240 K CB 0.327 32.806 32.500 -0.036 0.000 0.939 240 K HN 0.306 nan 8.250 nan 0.000 0.482 241 P HA -0.193 nan 4.420 nan 0.000 0.220 241 P C 0.245 177.551 177.300 0.010 0.000 1.144 241 P CA 1.340 64.435 63.100 -0.009 0.000 0.800 241 P CB 0.214 31.902 31.700 -0.019 0.000 0.772 242 E N -0.036 120.160 120.200 -0.006 0.000 2.265 242 E HA -0.015 4.351 4.350 0.026 0.000 0.196 242 E C 0.953 177.556 176.600 0.005 0.000 0.996 242 E CA 0.567 56.960 56.400 -0.012 0.000 0.832 242 E CB -0.545 29.137 29.700 -0.030 0.000 0.756 242 E HN 0.408 nan 8.360 nan 0.000 0.491 243 I N 1.929 122.517 120.570 0.029 0.000 2.306 243 I HA 0.107 4.292 4.170 0.026 0.000 0.288 243 I C 0.358 176.556 176.117 0.135 0.000 1.036 243 I CA -0.418 60.923 61.300 0.068 0.000 1.221 243 I CB 0.822 38.857 38.000 0.058 0.000 1.385 243 I HN -0.037 nan 8.210 nan 0.000 0.472 244 Q N 5.350 125.252 119.800 0.171 0.000 2.308 244 Q HA 0.617 4.973 4.340 0.026 0.000 0.207 244 Q C -0.649 175.591 176.000 0.400 0.000 1.035 244 Q CA -0.528 55.444 55.803 0.280 0.000 1.008 244 Q CB 1.897 30.785 28.738 0.250 0.000 1.168 244 Q HN 0.533 nan 8.270 nan 0.000 0.565 245 I N 0.747 121.566 120.570 0.416 0.000 2.608 245 I HA 0.398 4.584 4.170 0.026 0.000 0.295 245 I C -0.831 175.397 176.117 0.186 0.000 1.049 245 I CA -0.636 60.864 61.300 0.334 0.000 1.063 245 I CB 1.835 40.008 38.000 0.288 0.000 1.248 245 I HN 0.384 nan 8.210 nan 0.000 0.424 246 I N 3.981 124.611 120.570 0.100 0.000 2.378 246 I HA 0.398 4.583 4.170 0.026 0.000 0.291 246 I C 0.479 176.579 176.117 -0.030 0.000 0.992 246 I CA -0.428 60.789 61.300 -0.139 0.000 1.154 246 I CB 1.772 39.601 38.000 -0.284 0.000 1.315 246 I HN 0.640 nan 8.210 nan 0.000 0.448 247 G N 3.987 112.731 108.800 -0.093 0.000 2.325 247 G HA2 0.593 4.569 3.960 0.026 0.000 0.298 247 G HA3 0.593 4.569 3.960 0.026 0.000 0.298 247 G C -0.563 174.169 174.900 -0.280 0.000 1.134 247 G CA -0.084 44.975 45.100 -0.068 0.000 0.876 247 G HN 0.522 nan 8.290 nan 0.000 0.452 248 T N 0.082 114.561 114.554 -0.125 0.000 2.921 248 T HA 0.747 5.112 4.350 0.026 0.000 0.297 248 T C -0.058 174.669 174.700 0.044 0.000 1.013 248 T CA 0.177 62.219 62.100 -0.096 0.000 0.990 248 T CB 1.845 70.710 68.868 -0.004 0.000 1.023 248 T HN 1.668 nan 8.240 nan 0.000 0.447 249 G N 0.579 109.410 108.800 0.051 0.000 2.952 249 G HA2 0.451 4.427 3.960 0.026 0.000 0.431 249 G HA3 0.451 4.427 3.960 0.026 0.000 0.431 249 G C 0.555 175.594 174.900 0.233 0.000 1.325 249 G CA 0.009 45.210 45.100 0.169 0.000 1.146 249 G HN 1.549 nan 8.290 nan 0.000 0.581 250 G N 0.336 109.232 108.800 0.160 0.000 2.179 250 G HA2 -0.216 3.759 3.960 0.026 0.000 0.257 250 G HA3 -0.216 3.759 3.960 0.026 0.000 0.257 250 G C 0.525 175.510 174.900 0.141 0.000 1.010 250 G CA 0.598 45.785 45.100 0.146 0.000 0.736 250 G HN 1.507 nan 8.290 nan 0.000 0.513 251 I N 0.283 120.923 120.570 0.117 0.000 2.322 251 I HA 0.334 4.520 4.170 0.026 0.000 0.292 251 I C 1.133 177.281 176.117 0.052 0.000 1.060 251 I CA 0.255 61.621 61.300 0.110 0.000 1.309 251 I CB 1.289 39.338 38.000 0.081 0.000 1.415 251 I HN 0.364 nan 8.210 nan 0.000 0.492 252 E N 3.707 123.932 120.200 0.043 0.000 2.502 252 E HA 0.038 4.404 4.350 0.026 0.000 0.206 252 E C 0.314 176.896 176.600 -0.030 0.000 0.821 252 E CA 0.167 56.559 56.400 -0.013 0.000 1.354 252 E CB 0.794 30.488 29.700 -0.009 0.000 1.336 252 E HN 0.700 nan 8.360 nan 0.000 0.675 253 T N -3.368 111.195 114.554 0.016 0.000 2.940 253 T HA 0.523 4.888 4.350 0.026 0.000 0.288 253 T C 1.210 175.951 174.700 0.068 0.000 1.045 253 T CA -0.247 61.860 62.100 0.011 0.000 1.018 253 T CB 1.363 70.240 68.868 0.015 0.000 1.151 253 T HN 0.009 nan 8.240 nan 0.000 0.529 254 G N -0.528 108.307 108.800 0.058 0.000 2.432 254 G HA2 -0.190 3.786 3.960 0.026 0.000 0.219 254 G HA3 -0.190 3.786 3.960 0.026 0.000 0.219 254 G C 1.277 176.284 174.900 0.178 0.000 1.135 254 G CA 0.847 46.027 45.100 0.134 0.000 0.767 254 G HN 0.808 nan 8.290 nan 0.000 0.550 255 Q N 0.497 120.364 119.800 0.111 0.000 2.079 255 Q HA -0.129 4.226 4.340 0.026 0.000 0.200 255 Q C 1.829 177.960 176.000 0.218 0.000 0.974 255 Q CA 1.601 57.485 55.803 0.134 0.000 0.840 255 Q CB -0.214 28.560 28.738 0.060 0.000 0.898 255 Q HN 0.383 nan 8.270 nan 0.000 0.430 256 D N 0.407 120.918 120.400 0.186 0.000 2.117 256 D HA -0.121 4.535 4.640 0.026 0.000 0.197 256 D C 1.739 178.223 176.300 0.307 0.000 0.987 256 D CA 1.323 55.453 54.000 0.217 0.000 0.829 256 D CB -0.185 40.727 40.800 0.187 0.000 0.961 256 D HN 0.372 nan 8.370 nan 0.000 0.460 257 A N 0.714 123.730 122.820 0.327 0.000 1.902 257 A HA -0.170 4.166 4.320 0.026 0.000 0.217 257 A C 2.093 179.882 177.584 0.343 0.000 1.181 257 A CA 0.923 53.177 52.037 0.360 0.000 0.623 257 A CB -1.023 18.293 19.000 0.527 0.000 0.818 257 A HN 0.205 nan 8.150 nan 0.000 0.443 258 F N 1.070 121.140 119.950 0.201 0.000 2.126 258 F HA -0.199 4.342 4.527 0.024 0.000 0.299 258 F C 2.191 178.089 175.800 0.163 0.000 1.096 258 F CA 2.271 60.373 58.000 0.170 0.000 1.255 258 F CB -0.339 38.677 39.000 0.027 0.000 0.997 258 F HN 0.390 nan 8.300 nan 0.000 0.479 259 E N -1.181 119.115 120.200 0.159 0.000 2.051 259 E HA -0.245 4.120 4.350 0.026 0.000 0.192 259 E C 2.249 178.805 176.600 -0.073 0.000 0.991 259 E CA 1.357 57.757 56.400 -0.000 0.000 0.799 259 E CB -0.429 29.297 29.700 0.045 0.000 0.748 259 E HN 0.531 nan 8.360 nan 0.000 0.449 260 H N 0.429 119.492 119.070 -0.012 0.000 2.353 260 H HA -0.092 4.481 4.556 0.028 0.000 0.300 260 H C 2.341 177.594 175.328 -0.126 0.000 1.090 260 H CA 1.164 57.184 56.048 -0.046 0.000 1.327 260 H CB -0.028 29.730 29.762 -0.007 0.000 1.383 260 H HN 0.151 nan 8.280 nan 0.000 0.508 261 L N -0.048 121.187 121.223 0.021 0.000 2.046 261 L HA -0.187 4.169 4.340 0.026 0.000 0.208 261 L C 2.588 179.284 176.870 -0.289 0.000 1.077 261 L CA 0.379 55.162 54.840 -0.095 0.000 0.747 261 L CB -0.325 41.755 42.059 0.035 0.000 0.896 261 L HN 0.141 nan 8.230 nan 0.000 0.432 262 L N -0.587 120.484 121.223 -0.254 0.000 2.127 262 L HA -0.234 4.122 4.340 0.026 0.000 0.211 262 L C 2.443 179.106 176.870 -0.345 0.000 1.089 262 L CA 1.612 56.272 54.840 -0.299 0.000 0.757 262 L CB -0.590 41.262 42.059 -0.344 0.000 0.899 262 L HN 0.316 nan 8.230 nan 0.000 0.434 263 C N -0.948 118.160 119.300 -0.320 0.000 2.446 263 C HA 0.323 4.799 4.460 0.026 0.000 0.279 263 C C 1.951 176.591 174.990 -0.584 0.000 1.366 263 C CA 0.687 59.514 59.018 -0.318 0.000 1.763 263 C CB -0.905 26.708 27.740 -0.212 0.000 1.929 263 C HN 0.821 nan 8.230 nan 0.000 0.509 264 G N -1.124 107.202 108.800 -0.791 0.000 2.559 264 G HA2 0.162 4.138 3.960 0.026 0.000 0.202 264 G HA3 0.162 4.138 3.960 0.026 0.000 0.202 264 G C 0.110 174.729 174.900 -0.469 0.000 0.992 264 G CA 0.068 44.368 45.100 -1.333 0.000 0.764 264 G HN 0.719 nan 8.290 nan 0.000 0.525 265 A N 0.329 123.037 122.820 -0.186 0.000 2.445 265 A HA 0.659 4.995 4.320 0.026 0.000 0.242 265 A C 1.321 178.958 177.584 0.089 0.000 1.075 265 A CA 1.606 53.653 52.037 0.016 0.000 0.777 265 A CB 0.509 19.527 19.000 0.030 0.000 1.013 265 A HN 0.464 nan 8.150 nan 0.000 0.493 266 T N 1.619 116.204 114.554 0.052 0.000 3.045 266 T HA 0.192 4.558 4.350 0.026 0.000 0.239 266 T C 0.727 175.267 174.700 -0.266 0.000 1.008 266 T CA 0.441 62.520 62.100 -0.035 0.000 1.143 266 T CB -0.065 68.874 68.868 0.119 0.000 0.894 266 T HN 0.573 nan 8.240 nan 0.000 0.451 267 M N 1.343 120.654 119.600 -0.480 0.000 2.598 267 M HA 0.568 5.064 4.480 0.026 0.000 0.317 267 M C -1.038 174.978 176.300 -0.473 0.000 1.201 267 M CA -0.836 54.071 55.300 -0.655 0.000 0.971 267 M CB 1.385 33.314 32.600 -1.118 0.000 1.657 267 M HN 0.068 nan 8.290 nan 0.000 0.470 268 L N 1.374 122.328 121.223 -0.449 0.000 2.410 268 L HA 0.490 4.846 4.340 0.026 0.000 0.270 268 L C -0.535 176.225 176.870 -0.183 0.000 0.983 268 L CA -0.620 54.030 54.840 -0.317 0.000 0.822 268 L CB 2.224 44.091 42.059 -0.321 0.000 1.285 268 L HN 0.598 nan 8.230 nan 0.000 0.409 269 Q N 3.630 123.341 119.800 -0.148 0.000 2.342 269 Q HA 0.663 5.019 4.340 0.026 0.000 0.267 269 Q C -1.138 174.875 176.000 0.021 0.000 1.038 269 Q CA -0.705 55.070 55.803 -0.048 0.000 0.832 269 Q CB 3.310 31.994 28.738 -0.090 0.000 1.323 269 Q HN 0.512 nan 8.270 nan 0.000 0.448 270 I N 1.118 121.744 120.570 0.093 0.000 2.389 270 I HA 0.355 4.541 4.170 0.026 0.000 0.288 270 I C 0.547 176.698 176.117 0.057 0.000 0.999 270 I CA -0.347 60.985 61.300 0.053 0.000 1.129 270 I CB 1.665 39.654 38.000 -0.018 0.000 1.288 270 I HN 0.835 nan 8.210 nan 0.000 0.444 271 G N 2.910 111.746 108.800 0.060 0.000 2.534 271 G HA2 -0.001 3.974 3.960 0.026 0.000 0.224 271 G HA3 -0.001 3.974 3.960 0.026 0.000 0.224 271 G C 1.078 176.045 174.900 0.110 0.000 1.822 271 G CA 0.475 45.630 45.100 0.093 0.000 0.805 271 G HN 0.452 nan 8.290 nan 0.000 0.649 272 T N 2.173 116.796 114.554 0.115 0.000 2.653 272 T HA -0.190 4.176 4.350 0.026 0.000 0.268 272 T C 2.677 177.439 174.700 0.104 0.000 1.035 272 T CA 2.279 64.457 62.100 0.130 0.000 1.154 272 T CB -0.565 68.365 68.868 0.103 0.000 0.862 272 T HN 0.415 nan 8.240 nan 0.000 0.441 273 A N 0.865 123.709 122.820 0.040 0.000 1.933 273 A HA -0.011 4.324 4.320 0.026 0.000 0.218 273 A C 2.246 179.800 177.584 -0.051 0.000 1.175 273 A CA 1.426 53.455 52.037 -0.014 0.000 0.628 273 A CB -0.677 18.290 19.000 -0.055 0.000 0.814 273 A HN 0.441 nan 8.150 nan 0.000 0.444 274 L N -1.193 119.991 121.223 -0.065 0.000 2.109 274 L HA -0.115 4.241 4.340 0.026 0.000 0.207 274 L C 2.290 179.151 176.870 -0.015 0.000 1.086 274 L CA 2.417 57.182 54.840 -0.125 0.000 0.760 274 L CB -0.812 41.172 42.059 -0.125 0.000 0.910 274 L HN 0.582 nan 8.230 nan 0.000 0.437 275 H N 0.385 119.436 119.070 -0.033 0.000 2.352 275 H HA -0.153 4.419 4.556 0.027 0.000 0.299 275 H C 1.951 177.257 175.328 -0.036 0.000 1.097 275 H CA 2.059 58.080 56.048 -0.046 0.000 1.311 275 H CB 0.348 30.053 29.762 -0.094 0.000 1.377 275 H HN 0.422 nan 8.280 nan 0.000 0.504 276 K N -0.066 120.435 120.400 0.170 0.000 2.116 276 K HA -0.061 4.274 4.320 0.026 0.000 0.203 276 K C 2.175 178.788 176.600 0.023 0.000 1.052 276 K CA 1.005 57.359 56.287 0.111 0.000 0.952 276 K CB 0.243 32.794 32.500 0.085 0.000 0.729 276 K HN 0.312 nan 8.250 nan 0.000 0.446 277 E N -0.075 120.108 120.200 -0.028 0.000 2.307 277 E HA 0.046 4.412 4.350 0.026 0.000 0.195 277 E C 0.235 176.781 176.600 -0.090 0.000 0.975 277 E CA 0.401 56.760 56.400 -0.070 0.000 0.878 277 E CB 0.548 30.180 29.700 -0.114 0.000 0.845 277 E HN 0.305 nan 8.360 nan 0.000 0.488 278 G N 0.487 109.221 108.800 -0.109 0.000 2.712 278 G HA2 -0.181 3.794 3.960 0.026 0.000 0.683 278 G HA3 -0.181 3.794 3.960 0.026 0.000 0.683 278 G C -2.167 172.592 174.900 -0.236 0.000 1.320 278 G CA -0.410 44.611 45.100 -0.132 0.000 0.847 278 G HN 0.017 nan 8.290 nan 0.000 0.553 279 P HA -0.022 nan 4.420 nan 0.000 0.222 279 P C 2.022 179.291 177.300 -0.052 0.000 1.142 279 P CA 2.424 65.449 63.100 -0.126 0.000 0.788 279 P CB -0.020 31.604 31.700 -0.126 0.000 0.767 280 A N -0.660 122.099 122.820 -0.101 0.000 2.125 280 A HA -0.172 4.164 4.320 0.026 0.000 0.219 280 A C 2.085 179.583 177.584 -0.143 0.000 1.156 280 A CA 0.876 52.867 52.037 -0.078 0.000 0.671 280 A CB -1.588 17.371 19.000 -0.069 0.000 0.794 280 A HN 0.236 nan 8.150 nan 0.000 0.459 281 I N -1.472 118.927 120.570 -0.285 0.000 2.264 281 I HA -0.271 3.915 4.170 0.026 0.000 0.248 281 I C 2.001 177.853 176.117 -0.442 0.000 1.111 281 I CA 1.597 62.659 61.300 -0.397 0.000 1.382 281 I CB -0.147 37.529 38.000 -0.541 0.000 1.060 281 I HN 0.344 nan 8.210 nan 0.000 0.418 282 F N 1.145 120.980 119.950 -0.191 0.000 2.126 282 F HA -0.266 4.290 4.527 0.048 0.000 0.299 282 F C 2.282 177.962 175.800 -0.199 0.000 1.096 282 F CA 1.898 59.759 58.000 -0.232 0.000 1.255 282 F CB -1.095 37.825 39.000 -0.133 0.000 0.997 282 F HN 0.211 nan 8.300 nan 0.000 0.479 283 D N 0.074 120.493 120.400 0.033 0.000 2.097 283 D HA -0.185 4.471 4.640 0.026 0.000 0.195 283 D C 2.402 178.673 176.300 -0.049 0.000 0.989 283 D CA 1.277 55.281 54.000 0.005 0.000 0.827 283 D CB -0.183 40.620 40.800 0.005 0.000 0.966 283 D HN 0.139 nan 8.370 nan 0.000 0.456 284 R N 0.071 120.515 120.500 -0.093 0.000 2.070 284 R HA -0.093 4.263 4.340 0.026 0.000 0.233 284 R C 2.627 178.849 176.300 -0.131 0.000 1.137 284 R CA 1.382 57.421 56.100 -0.103 0.000 0.945 284 R CB -0.633 29.596 30.300 -0.118 0.000 0.845 284 R HN 0.310 nan 8.270 nan 0.000 0.430 285 I N 0.567 120.995 120.570 -0.236 0.000 2.394 285 I HA -0.228 3.958 4.170 0.026 0.000 0.251 285 I C 1.959 177.933 176.117 -0.239 0.000 1.136 285 I CA 1.084 62.202 61.300 -0.304 0.000 1.425 285 I CB 0.063 37.723 38.000 -0.567 0.000 1.079 285 I HN 0.322 nan 8.210 nan 0.000 0.425 286 I N 0.715 121.161 120.570 -0.207 0.000 2.179 286 I HA -0.322 3.864 4.170 0.026 0.000 0.242 286 I C 2.381 178.550 176.117 0.087 0.000 1.088 286 I CA 1.466 62.801 61.300 0.058 0.000 1.357 286 I CB -0.318 37.748 38.000 0.109 0.000 1.051 286 I HN 0.140 nan 8.210 nan 0.000 0.409 287 K N 0.529 120.945 120.400 0.026 0.000 2.097 287 K HA -0.179 4.157 4.320 0.026 0.000 0.206 287 K C 1.975 178.590 176.600 0.025 0.000 1.049 287 K CA 1.323 57.627 56.287 0.029 0.000 0.933 287 K CB -0.104 32.399 32.500 0.005 0.000 0.717 287 K HN 0.364 nan 8.250 nan 0.000 0.442 288 E N 0.670 120.874 120.200 0.007 0.000 2.077 288 E HA -0.195 4.171 4.350 0.026 0.000 0.193 288 E C 1.957 178.580 176.600 0.038 0.000 0.989 288 E CA 0.821 57.224 56.400 0.004 0.000 0.800 288 E CB -0.043 29.649 29.700 -0.013 0.000 0.746 288 E HN 0.099 nan 8.360 nan 0.000 0.452 289 L N 1.663 122.954 121.223 0.113 0.000 2.056 289 L HA -0.149 4.206 4.340 0.026 0.000 0.207 289 L C 1.827 178.781 176.870 0.140 0.000 1.078 289 L CA 1.786 56.737 54.840 0.185 0.000 0.749 289 L CB -0.212 42.071 42.059 0.373 0.000 0.901 289 L HN 0.022 nan 8.230 nan 0.000 0.433 290 E N -0.736 119.545 120.200 0.135 0.000 2.153 290 E HA -0.270 4.096 4.350 0.026 0.000 0.194 290 E C 1.938 178.567 176.600 0.048 0.000 0.988 290 E CA 1.096 57.564 56.400 0.112 0.000 0.811 290 E CB -0.026 29.737 29.700 0.105 0.000 0.746 290 E HN 0.515 nan 8.360 nan 0.000 0.466 291 E N 1.389 121.597 120.200 0.013 0.000 2.106 291 E HA -0.133 4.233 4.350 0.026 0.000 0.192 291 E C 1.813 178.364 176.600 -0.082 0.000 0.984 291 E CA 0.886 57.269 56.400 -0.029 0.000 0.806 291 E CB -0.170 29.510 29.700 -0.033 0.000 0.750 291 E HN 0.246 nan 8.360 nan 0.000 0.458 292 I N -0.055 120.445 120.570 -0.118 0.000 2.226 292 I HA -0.275 3.911 4.170 0.026 0.000 0.245 292 I C 2.450 178.400 176.117 -0.278 0.000 1.100 292 I CA 1.216 62.357 61.300 -0.265 0.000 1.374 292 I CB -0.249 37.505 38.000 -0.409 0.000 1.057 292 I HN 0.215 nan 8.210 nan 0.000 0.413 293 M N 0.052 119.582 119.600 -0.117 0.000 2.132 293 M HA -0.184 4.312 4.480 0.026 0.000 0.263 293 M C 2.014 178.287 176.300 -0.045 0.000 1.065 293 M CA 1.584 56.892 55.300 0.013 0.000 1.122 293 M CB -0.532 32.206 32.600 0.230 0.000 1.365 293 M HN 0.237 nan 8.290 nan 0.000 0.411 294 N N 0.116 118.797 118.700 -0.031 0.000 2.120 294 N HA -0.150 4.606 4.740 0.026 0.000 0.188 294 N C 1.723 177.173 175.510 -0.100 0.000 1.024 294 N CA 1.168 54.196 53.050 -0.038 0.000 0.852 294 N CB -0.353 38.123 38.487 -0.018 0.000 1.003 294 N HN 0.391 nan 8.380 nan 0.000 0.424 295 Q N 0.790 120.506 119.800 -0.140 0.000 2.224 295 Q HA -0.015 4.341 4.340 0.026 0.000 0.203 295 Q C 1.281 177.143 176.000 -0.229 0.000 0.970 295 Q CA 1.001 56.707 55.803 -0.161 0.000 0.865 295 Q CB -0.070 28.569 28.738 -0.165 0.000 0.922 295 Q HN 0.432 nan 8.270 nan 0.000 0.445 296 K N -0.830 119.356 120.400 -0.357 0.000 2.404 296 K HA 0.134 4.469 4.320 0.026 0.000 0.194 296 K C 0.723 176.973 176.600 -0.584 0.000 1.023 296 K CA 0.462 56.400 56.287 -0.582 0.000 1.094 296 K CB 0.510 32.403 32.500 -1.012 0.000 0.841 296 K HN 0.293 nan 8.250 nan 0.000 0.523 297 G N 1.306 109.926 108.800 -0.300 0.000 2.147 297 G HA2 -0.254 3.722 3.960 0.026 0.000 0.244 297 G HA3 -0.254 3.722 3.960 0.026 0.000 0.244 297 G C -0.550 174.382 174.900 0.053 0.000 1.005 297 G CA -0.082 44.951 45.100 -0.112 0.000 0.713 297 G HN 0.152 nan 8.290 nan 0.000 0.515 298 Y N -0.191 120.156 120.300 0.079 0.000 2.308 298 Y HA 0.545 5.110 4.550 0.026 0.000 0.329 298 Y C 1.401 177.386 175.900 0.142 0.000 1.111 298 Y CA -1.069 57.121 58.100 0.150 0.000 1.179 298 Y CB 1.344 39.954 38.460 0.249 0.000 1.201 298 Y HN 0.240 nan 8.280 nan 0.000 0.483 299 Q N 1.139 121.120 119.800 0.301 0.000 2.217 299 Q HA 0.199 4.554 4.340 0.026 0.000 0.217 299 Q C -0.392 175.712 176.000 0.172 0.000 0.844 299 Q CA 0.046 55.967 55.803 0.196 0.000 0.957 299 Q CB 0.826 29.645 28.738 0.135 0.000 1.127 299 Q HN 0.682 nan 8.270 nan 0.000 0.503 300 S N -1.764 114.049 115.700 0.188 0.000 2.550 300 S HA 0.383 4.869 4.470 0.026 0.000 0.270 300 S C 0.411 175.042 174.600 0.053 0.000 1.145 300 S CA -0.732 57.531 58.200 0.105 0.000 0.852 300 S CB 0.643 63.866 63.200 0.040 0.000 1.119 300 S HN 0.145 nan 8.310 nan 0.000 0.465 301 I N 1.508 122.036 120.570 -0.070 0.000 2.423 301 I HA -0.146 4.040 4.170 0.026 0.000 0.254 301 I C 2.765 178.515 176.117 -0.612 0.000 1.151 301 I CA 1.520 62.549 61.300 -0.452 0.000 1.421 301 I CB -0.617 37.183 38.000 -0.334 0.000 1.079 301 I HN 0.891 nan 8.210 nan 0.000 0.431 302 A N 0.329 122.974 122.820 -0.290 0.000 2.070 302 A HA -0.224 4.111 4.320 0.026 0.000 0.220 302 A C 1.817 179.280 177.584 -0.202 0.000 1.159 302 A CA 1.707 53.616 52.037 -0.213 0.000 0.656 302 A CB -0.479 18.453 19.000 -0.113 0.000 0.800 302 A HN 0.353 nan 8.150 nan 0.000 0.453 303 D N -0.990 119.285 120.400 -0.209 0.000 2.264 303 D HA -0.080 4.576 4.640 0.026 0.000 0.208 303 D C 1.000 177.128 176.300 -0.287 0.000 0.966 303 D CA 1.564 55.438 54.000 -0.211 0.000 0.864 303 D CB -0.118 40.543 40.800 -0.231 0.000 0.933 303 D HN 0.768 nan 8.370 nan 0.000 0.499 304 F N -2.500 117.220 119.950 -0.382 0.000 2.974 304 F HA 0.209 4.751 4.527 0.026 0.000 0.357 304 F C 0.400 176.064 175.800 -0.227 0.000 1.114 304 F CA -0.793 57.009 58.000 -0.329 0.000 1.099 304 F CB -0.793 37.974 39.000 -0.389 0.000 1.205 304 F HN -0.182 nan 8.300 nan 0.000 0.535 305 H N 2.519 121.186 119.070 -0.672 0.000 3.157 305 H HA 0.270 4.843 4.556 0.028 0.000 0.299 305 H C 1.429 176.577 175.328 -0.300 0.000 0.961 305 H CA 1.698 57.440 56.048 -0.510 0.000 1.428 305 H CB 0.677 30.173 29.762 -0.443 0.000 1.459 305 H HN 0.741 nan 8.280 nan 0.000 0.566 306 G N 4.964 113.219 108.800 -0.910 0.000 2.175 306 G HA2 -0.332 3.644 3.960 0.026 0.000 0.265 306 G HA3 -0.332 3.644 3.960 0.026 0.000 0.265 306 G C 0.945 175.701 174.900 -0.240 0.000 0.979 306 G CA 0.672 45.320 45.100 -0.753 0.000 0.663 306 G HN 0.683 nan 8.290 nan 0.000 0.533 307 K N -0.357 119.943 120.400 -0.168 0.000 2.551 307 K HA 0.314 4.650 4.320 0.026 0.000 0.204 307 K C 0.967 177.547 176.600 -0.032 0.000 1.033 307 K CA -0.491 55.768 56.287 -0.047 0.000 1.187 307 K CB 0.247 32.745 32.500 -0.004 0.000 0.900 307 K HN 0.392 nan 8.250 nan 0.000 0.499 308 L N 2.230 123.407 121.223 -0.075 0.000 2.601 308 L HA -0.073 4.282 4.340 0.026 0.000 0.277 308 L C -0.388 176.475 176.870 -0.010 0.000 1.219 308 L CA 0.816 55.626 54.840 -0.051 0.000 0.915 308 L CB 0.162 42.173 42.059 -0.080 0.000 1.160 308 L HN 0.008 nan 8.230 nan 0.000 0.494 309 K N 3.932 124.337 120.400 0.008 0.000 2.143 309 K HA 0.426 4.761 4.320 0.026 0.000 0.272 309 K C -0.084 176.523 176.600 0.011 0.000 1.001 309 K CA -0.615 55.682 56.287 0.017 0.000 0.915 309 K CB 1.143 33.661 32.500 0.030 0.000 1.047 309 K HN 0.679 nan 8.250 nan 0.000 0.458 310 S N 1.838 117.544 115.700 0.010 0.000 2.672 310 S HA 0.395 4.881 4.470 0.026 0.000 0.276 310 S C 0.341 174.947 174.600 0.010 0.000 1.207 310 S CA -0.818 57.386 58.200 0.006 0.000 1.002 310 S CB 0.683 63.884 63.200 0.002 0.000 0.998 310 S HN 0.343 nan 8.310 nan 0.000 0.542 311 L N 0.000 121.228 121.223 0.009 0.000 2.949 311 L HA 0.000 4.356 4.340 0.026 0.000 0.249 311 L CA 0.000 54.846 54.840 0.010 0.000 0.813 311 L CB 0.000 42.065 42.059 0.010 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502