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 2zh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKD 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 K N 0.975 121.341 120.400 -0.058 0.000 2.380 2 K HA 0.329 4.642 4.320 -0.012 0.000 0.267 2 K C 1.142 177.700 176.600 -0.071 0.000 0.990 2 K CA 0.111 56.357 56.287 -0.069 0.000 0.946 2 K CB 1.576 34.044 32.500 -0.054 0.000 0.937 2 K HN 0.014 nan 8.250 nan 0.000 0.491 3 V N 3.169 123.031 119.914 -0.086 0.000 2.220 3 V HA -0.323 3.789 4.120 -0.012 0.000 0.246 3 V C 2.375 178.486 176.094 0.028 0.000 1.049 3 V CA 2.350 64.629 62.300 -0.036 0.000 1.003 3 V CB -0.904 30.911 31.823 -0.014 0.000 0.634 3 V HN 0.978 nan 8.190 nan 0.000 0.444 4 E N 0.652 120.857 120.200 0.009 0.000 2.136 4 E HA -0.328 4.015 4.350 -0.012 0.000 0.202 4 E C 1.891 178.484 176.600 -0.011 0.000 1.019 4 E CA 1.977 58.379 56.400 0.003 0.000 0.819 4 E CB -0.525 29.172 29.700 -0.005 0.000 0.739 4 E HN 0.700 nan 8.360 nan 0.000 0.458 5 E N 1.016 121.208 120.200 -0.014 0.000 2.038 5 E HA -0.176 4.167 4.350 -0.012 0.000 0.195 5 E C 2.388 178.977 176.600 -0.020 0.000 1.000 5 E CA 1.127 57.516 56.400 -0.019 0.000 0.803 5 E CB -0.292 29.398 29.700 -0.017 0.000 0.750 5 E HN 0.417 nan 8.360 nan 0.000 0.448 6 I N 1.366 121.939 120.570 0.005 0.000 2.179 6 I HA -0.212 3.951 4.170 -0.012 0.000 0.242 6 I C 2.676 178.747 176.117 -0.076 0.000 1.088 6 I CA 0.943 62.257 61.300 0.023 0.000 1.357 6 I CB -1.301 36.790 38.000 0.151 0.000 1.051 6 I HN 0.072 nan 8.210 nan 0.000 0.409 7 L N 0.199 121.383 121.223 -0.065 0.000 2.079 7 L HA -0.200 4.133 4.340 -0.012 0.000 0.210 7 L C 2.632 179.373 176.870 -0.214 0.000 1.081 7 L CA 1.220 55.939 54.840 -0.201 0.000 0.752 7 L CB -0.664 41.336 42.059 -0.099 0.000 0.896 7 L HN 0.263 nan 8.230 nan 0.000 0.433 8 E N 0.888 121.011 120.200 -0.128 0.000 2.051 8 E HA -0.196 4.147 4.350 -0.012 0.000 0.192 8 E C 2.148 178.668 176.600 -0.134 0.000 0.991 8 E CA 1.282 57.614 56.400 -0.113 0.000 0.799 8 E CB -0.107 29.550 29.700 -0.071 0.000 0.748 8 E HN 0.513 nan 8.360 nan 0.000 0.449 9 K N 0.574 120.899 120.400 -0.125 0.000 2.211 9 K HA -0.018 4.295 4.320 -0.012 0.000 0.203 9 K C 2.059 178.546 176.600 -0.188 0.000 1.050 9 K CA 0.957 57.173 56.287 -0.117 0.000 0.945 9 K CB -0.033 32.424 32.500 -0.072 0.000 0.732 9 K HN 0.027 nan 8.250 nan 0.000 0.451 10 A N 1.409 124.033 122.820 -0.326 0.000 1.929 10 A HA -0.058 4.255 4.320 -0.012 0.000 0.216 10 A C 2.066 179.405 177.584 -0.408 0.000 1.176 10 A CA 0.880 52.584 52.037 -0.556 0.000 0.628 10 A CB -0.542 17.737 19.000 -1.203 0.000 0.816 10 A HN 0.146 nan 8.150 nan 0.000 0.444 11 L N -0.601 120.431 121.223 -0.320 0.000 2.129 11 L HA -0.265 4.068 4.340 -0.012 0.000 0.212 11 L C 2.507 179.276 176.870 -0.169 0.000 1.087 11 L CA 1.816 56.518 54.840 -0.229 0.000 0.757 11 L CB -0.464 41.490 42.059 -0.176 0.000 0.896 11 L HN 0.540 nan 8.230 nan 0.000 0.434 12 E N 0.360 120.470 120.200 -0.149 0.000 2.118 12 E HA -0.216 4.126 4.350 -0.012 0.000 0.195 12 E C 2.136 178.687 176.600 -0.082 0.000 0.992 12 E CA 1.147 57.487 56.400 -0.099 0.000 0.804 12 E CB 0.016 29.667 29.700 -0.081 0.000 0.741 12 E HN 0.488 nan 8.360 nan 0.000 0.458 13 L N -0.483 120.682 121.223 -0.098 0.000 2.307 13 L HA 0.009 4.342 4.340 -0.012 0.000 0.211 13 L C 2.320 179.161 176.870 -0.048 0.000 1.099 13 L CA 0.383 55.192 54.840 -0.051 0.000 0.816 13 L CB -0.020 42.024 42.059 -0.024 0.000 0.952 13 L HN 0.154 nan 8.230 nan 0.000 0.455 14 V N -2.932 116.925 119.914 -0.094 0.000 2.825 14 V HA 0.152 4.265 4.120 -0.012 0.000 0.246 14 V C 1.237 177.256 176.094 -0.126 0.000 1.068 14 V CA 0.051 62.295 62.300 -0.093 0.000 1.088 14 V CB -0.195 31.560 31.823 -0.114 0.000 0.733 14 V HN 0.090 nan 8.190 nan 0.000 0.468 15 I N 2.321 122.805 120.570 -0.142 0.000 2.474 15 I HA 0.354 4.517 4.170 -0.012 0.000 0.287 15 I C -2.321 173.710 176.117 -0.143 0.000 1.048 15 I CA -1.930 59.262 61.300 -0.179 0.000 1.383 15 I CB 1.052 38.955 38.000 -0.161 0.000 1.412 15 I HN 0.098 nan 8.210 nan 0.000 0.531 16 P HA 0.037 nan 4.420 nan 0.000 0.271 16 P C -1.126 176.163 177.300 -0.018 0.000 1.216 16 P CA -0.308 62.754 63.100 -0.063 0.000 0.771 16 P CB 0.345 32.000 31.700 -0.076 0.000 0.864 17 D N 1.337 121.757 120.400 0.034 0.000 2.371 17 D HA -0.012 4.621 4.640 -0.012 0.000 0.242 17 D C 0.884 177.218 176.300 0.058 0.000 1.218 17 D CA -0.206 53.813 54.000 0.031 0.000 0.945 17 D CB 0.286 41.108 40.800 0.037 0.000 1.137 17 D HN 0.374 nan 8.370 nan 0.000 0.464 18 E N -0.345 119.883 120.200 0.046 0.000 2.118 18 E HA -0.201 4.142 4.350 -0.012 0.000 0.195 18 E C 1.687 178.336 176.600 0.083 0.000 0.992 18 E CA 1.244 57.680 56.400 0.060 0.000 0.804 18 E CB 0.020 29.744 29.700 0.040 0.000 0.741 18 E HN 0.557 nan 8.360 nan 0.000 0.458 19 E N 1.080 121.325 120.200 0.076 0.000 2.106 19 E HA -0.225 4.118 4.350 -0.012 0.000 0.192 19 E C 1.866 178.532 176.600 0.110 0.000 0.984 19 E CA 0.944 57.391 56.400 0.079 0.000 0.806 19 E CB -0.369 29.368 29.700 0.062 0.000 0.750 19 E HN 0.398 nan 8.360 nan 0.000 0.458 20 E N 1.198 121.483 120.200 0.141 0.000 2.106 20 E HA -0.110 4.233 4.350 -0.012 0.000 0.192 20 E C 2.152 178.927 176.600 0.292 0.000 0.984 20 E CA 0.834 57.355 56.400 0.203 0.000 0.806 20 E CB 0.245 30.095 29.700 0.248 0.000 0.750 20 E HN 0.057 nan 8.360 nan 0.000 0.458 21 V N 1.325 121.419 119.914 0.299 0.000 2.237 21 V HA -0.276 3.837 4.120 -0.012 0.000 0.245 21 V C 2.639 178.896 176.094 0.272 0.000 1.046 21 V CA 2.244 64.770 62.300 0.377 0.000 1.007 21 V CB -0.700 31.270 31.823 0.245 0.000 0.638 21 V HN 0.320 nan 8.190 nan 0.000 0.445 22 R N 0.514 121.118 120.500 0.173 0.000 2.112 22 R HA -0.291 4.042 4.340 -0.012 0.000 0.242 22 R C 2.436 178.799 176.300 0.105 0.000 1.137 22 R CA 2.559 58.733 56.100 0.123 0.000 0.944 22 R CB -0.463 29.889 30.300 0.086 0.000 0.857 22 R HN 0.477 nan 8.270 nan 0.000 0.435 23 K N -0.799 119.657 120.400 0.093 0.000 2.089 23 K HA -0.172 4.141 4.320 -0.012 0.000 0.210 23 K C 1.920 178.532 176.600 0.019 0.000 1.048 23 K CA 1.988 58.306 56.287 0.051 0.000 0.926 23 K CB -0.448 32.083 32.500 0.052 0.000 0.714 23 K HN 0.450 nan 8.250 nan 0.000 0.448 24 G N 0.546 109.373 108.800 0.044 0.000 2.396 24 G HA2 -0.176 3.777 3.960 -0.012 0.000 0.214 24 G HA3 -0.176 3.777 3.960 -0.012 0.000 0.214 24 G C 1.422 176.334 174.900 0.019 0.000 1.166 24 G CA 0.071 45.125 45.100 -0.077 0.000 0.793 24 G HN 0.142 nan 8.290 nan 0.000 0.533 25 R N 0.705 121.315 120.500 0.183 0.000 2.080 25 R HA -0.069 4.264 4.340 -0.012 0.000 0.236 25 R C 2.390 178.747 176.300 0.096 0.000 1.137 25 R CA 1.437 57.653 56.100 0.194 0.000 0.943 25 R CB -0.851 29.550 30.300 0.169 0.000 0.846 25 R HN 0.495 nan 8.270 nan 0.000 0.431 26 E N 0.128 120.365 120.200 0.061 0.000 2.130 26 E HA -0.173 4.170 4.350 -0.012 0.000 0.196 26 E C 1.897 178.503 176.600 0.010 0.000 0.998 26 E CA 1.360 57.780 56.400 0.032 0.000 0.806 26 E CB -0.063 29.652 29.700 0.025 0.000 0.738 26 E HN 0.373 nan 8.360 nan 0.000 0.459 27 A N 1.047 123.855 122.820 -0.020 0.000 1.929 27 A HA -0.207 4.106 4.320 -0.012 0.000 0.216 27 A C 2.034 179.607 177.584 -0.018 0.000 1.176 27 A CA 1.375 53.380 52.037 -0.053 0.000 0.628 27 A CB -0.345 18.580 19.000 -0.125 0.000 0.816 27 A HN 0.286 nan 8.150 nan 0.000 0.444 28 E N -0.076 120.136 120.200 0.020 0.000 2.077 28 E HA -0.278 4.065 4.350 -0.012 0.000 0.193 28 E C 1.912 178.571 176.600 0.098 0.000 0.989 28 E CA 1.565 58.060 56.400 0.158 0.000 0.800 28 E CB -0.155 29.684 29.700 0.231 0.000 0.746 28 E HN 0.554 nan 8.360 nan 0.000 0.452 29 E N 1.043 121.275 120.200 0.053 0.000 2.038 29 E HA -0.262 4.081 4.350 -0.012 0.000 0.195 29 E C 1.923 178.541 176.600 0.029 0.000 1.000 29 E CA 1.932 58.351 56.400 0.032 0.000 0.803 29 E CB -0.310 29.407 29.700 0.028 0.000 0.750 29 E HN 0.249 nan 8.360 nan 0.000 0.448 30 E N -0.253 119.958 120.200 0.018 0.000 2.077 30 E HA -0.158 4.185 4.350 -0.012 0.000 0.193 30 E C 1.956 178.554 176.600 -0.002 0.000 0.989 30 E CA 1.123 57.526 56.400 0.004 0.000 0.800 30 E CB -0.613 29.081 29.700 -0.010 0.000 0.746 30 E HN 0.337 nan 8.360 nan 0.000 0.452 31 L N 0.816 122.043 121.223 0.005 0.000 2.079 31 L HA -0.111 4.222 4.340 -0.012 0.000 0.210 31 L C 2.154 179.012 176.870 -0.019 0.000 1.081 31 L CA 1.779 56.607 54.840 -0.020 0.000 0.752 31 L CB -0.451 41.605 42.059 -0.006 0.000 0.896 31 L HN 0.070 nan 8.230 nan 0.000 0.433 32 R N -0.638 119.902 120.500 0.067 0.000 2.066 32 R HA -0.115 4.218 4.340 -0.012 0.000 0.232 32 R C 2.325 178.666 176.300 0.068 0.000 1.131 32 R CA 1.552 57.700 56.100 0.080 0.000 0.955 32 R CB -0.375 29.990 30.300 0.108 0.000 0.851 32 R HN 0.399 nan 8.270 nan 0.000 0.432 33 R N 0.440 120.967 120.500 0.044 0.000 2.082 33 R HA -0.122 4.211 4.340 -0.012 0.000 0.234 33 R C 2.438 178.751 176.300 0.021 0.000 1.136 33 R CA 1.695 57.817 56.100 0.035 0.000 0.935 33 R CB -0.332 29.980 30.300 0.020 0.000 0.842 33 R HN 0.200 nan 8.270 nan 0.000 0.430 34 R N 0.467 120.963 120.500 -0.006 0.000 2.103 34 R HA -0.157 4.176 4.340 -0.012 0.000 0.242 34 R C 2.359 178.645 176.300 -0.024 0.000 1.142 34 R CA 1.398 57.484 56.100 -0.023 0.000 0.960 34 R CB -0.496 29.776 30.300 -0.047 0.000 0.858 34 R HN 0.244 nan 8.270 nan 0.000 0.439 35 L N 0.455 121.650 121.223 -0.046 0.000 2.109 35 L HA -0.156 4.177 4.340 -0.012 0.000 0.207 35 L C 1.680 178.619 176.870 0.114 0.000 1.086 35 L CA 1.024 55.846 54.840 -0.031 0.000 0.760 35 L CB -0.254 41.635 42.059 -0.284 0.000 0.910 35 L HN 0.136 nan 8.230 nan 0.000 0.437 36 D N -0.501 119.982 120.400 0.139 0.000 2.149 36 D HA -0.182 4.451 4.640 -0.012 0.000 0.201 36 D C 1.987 178.328 176.300 0.069 0.000 0.972 36 D CA 0.778 54.859 54.000 0.134 0.000 0.835 36 D CB 0.047 40.918 40.800 0.120 0.000 0.966 36 D HN 0.170 nan 8.370 nan 0.000 0.476 37 E N 0.652 120.879 120.200 0.045 0.000 2.265 37 E HA -0.081 4.262 4.350 -0.012 0.000 0.196 37 E C 1.702 178.317 176.600 0.024 0.000 0.996 37 E CA 0.585 57.001 56.400 0.027 0.000 0.832 37 E CB -0.208 29.501 29.700 0.015 0.000 0.756 37 E HN 0.292 nan 8.360 nan 0.000 0.491 38 L N -1.396 119.845 121.223 0.030 0.000 2.640 38 L HA 0.308 4.641 4.340 -0.012 0.000 0.230 38 L C 1.214 178.106 176.870 0.038 0.000 1.123 38 L CA 0.164 55.020 54.840 0.026 0.000 0.900 38 L CB -0.062 42.006 42.059 0.015 0.000 1.146 38 L HN 0.273 nan 8.230 nan 0.000 0.484 39 G N 1.662 110.493 108.800 0.051 0.000 2.323 39 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.292 39 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.292 39 G C 0.011 174.937 174.900 0.044 0.000 1.040 39 G CA 0.147 45.275 45.100 0.046 0.000 0.942 39 G HN 0.132 nan 8.290 nan 0.000 0.506 40 V N -0.245 119.722 119.914 0.089 0.000 2.567 40 V HA 0.414 4.527 4.120 -0.012 0.000 0.289 40 V C 0.763 176.903 176.094 0.078 0.000 1.049 40 V CA -0.505 61.839 62.300 0.073 0.000 0.969 40 V CB 1.918 33.795 31.823 0.089 0.000 0.995 40 V HN 0.510 nan 8.190 nan 0.000 0.471 41 E N 4.153 124.309 120.200 -0.074 0.000 2.105 41 E HA 0.398 4.741 4.350 -0.012 0.000 0.285 41 E C -1.271 175.252 176.600 -0.128 0.000 1.055 41 E CA -0.366 55.929 56.400 -0.174 0.000 0.843 41 E CB 0.465 30.046 29.700 -0.198 0.000 1.067 41 E HN 0.668 nan 8.360 nan 0.000 0.398 42 Y N 1.365 121.625 120.300 -0.068 0.000 2.705 42 Y HA 0.762 5.305 4.550 -0.012 0.000 0.332 42 Y C -1.467 174.466 175.900 0.054 0.000 1.157 42 Y CA -1.408 56.675 58.100 -0.027 0.000 1.091 42 Y CB 1.248 39.710 38.460 0.004 0.000 1.301 42 Y HN 0.116 nan 8.280 nan 0.000 0.488 43 V N 1.898 122.023 119.914 0.351 0.000 2.737 43 V HA 0.448 4.561 4.120 -0.012 0.000 0.298 43 V C -1.910 174.384 176.094 0.333 0.000 1.163 43 V CA -0.904 61.571 62.300 0.291 0.000 0.925 43 V CB 1.149 33.019 31.823 0.078 0.000 1.037 43 V HN 0.657 nan 8.190 nan 0.000 0.433 44 F N 6.605 126.598 119.950 0.072 0.000 2.456 44 F HA 0.629 5.149 4.527 -0.012 0.000 0.358 44 F C 0.646 176.259 175.800 -0.311 0.000 1.095 44 F CA 0.252 58.243 58.000 -0.014 0.000 1.216 44 F CB 1.416 40.466 39.000 0.084 0.000 1.125 44 F HN 0.544 nan 8.300 nan 0.000 0.549 45 V N -0.020 119.750 119.914 -0.240 0.000 3.105 45 V HA 1.056 5.169 4.120 -0.012 0.000 0.311 45 V C 0.072 176.053 176.094 -0.189 0.000 1.287 45 V CA -0.670 61.282 62.300 -0.580 0.000 1.066 45 V CB 1.090 32.513 31.823 -0.666 0.000 1.105 45 V HN 1.356 nan 8.190 nan 0.000 0.462 46 G N 0.686 109.442 108.800 -0.073 0.000 2.795 46 G HA2 -0.022 3.931 3.960 -0.012 0.000 0.664 46 G HA3 -0.022 3.931 3.960 -0.012 0.000 0.664 46 G C 0.665 175.697 174.900 0.221 0.000 1.381 46 G CA 0.503 45.662 45.100 0.098 0.000 0.853 46 G HN 2.445 nan 8.290 nan 0.000 0.545 47 S N -1.265 114.600 115.700 0.274 0.000 2.440 47 S HA -0.215 4.248 4.470 -0.012 0.000 0.238 47 S C 1.896 176.763 174.600 0.445 0.000 1.010 47 S CA 2.294 60.706 58.200 0.353 0.000 0.972 47 S CB -0.304 63.136 63.200 0.400 0.000 0.774 47 S HN 1.470 nan 8.310 nan 0.000 0.501 48 Y N 2.545 123.008 120.300 0.271 0.000 2.184 48 Y HA 0.216 4.759 4.550 -0.012 0.000 0.290 48 Y C 2.611 178.681 175.900 0.283 0.000 1.129 48 Y CA 0.708 58.922 58.100 0.190 0.000 1.144 48 Y CB -1.020 37.351 38.460 -0.149 0.000 0.995 48 Y HN 0.285 nan 8.280 nan 0.000 0.513 49 A N 0.593 123.498 122.820 0.142 0.000 2.024 49 A HA -0.172 4.141 4.320 -0.012 0.000 0.220 49 A C 1.987 179.645 177.584 0.123 0.000 1.164 49 A CA 1.779 53.892 52.037 0.127 0.000 0.643 49 A CB -0.504 18.599 19.000 0.172 0.000 0.806 49 A HN 0.552 nan 8.150 nan 0.000 0.451 50 R N -0.727 119.884 120.500 0.185 0.000 2.507 50 R HA 0.138 4.471 4.340 -0.012 0.000 0.298 50 R C -0.326 176.047 176.300 0.122 0.000 0.999 50 R CA -0.072 56.127 56.100 0.165 0.000 1.082 50 R CB 0.100 30.526 30.300 0.210 0.000 1.246 50 R HN 0.446 nan 8.270 nan 0.000 0.553 51 N N 1.159 119.941 118.700 0.137 0.000 2.710 51 N HA -0.176 4.557 4.740 -0.012 0.000 0.249 51 N C 0.372 175.858 175.510 -0.041 0.000 1.059 51 N CA 1.857 54.961 53.050 0.088 0.000 0.720 51 N CB -0.952 37.517 38.487 -0.029 0.000 0.983 51 N HN 0.487 nan 8.380 nan 0.000 0.544 52 T N -5.062 109.567 114.554 0.124 0.000 3.040 52 T HA 0.147 4.490 4.350 -0.012 0.000 0.266 52 T C 0.549 175.319 174.700 0.117 0.000 1.005 52 T CA -0.532 61.609 62.100 0.069 0.000 0.906 52 T CB -0.205 68.751 68.868 0.147 0.000 1.082 52 T HN 0.395 nan 8.240 nan 0.000 0.531 53 W N 2.166 123.529 121.300 0.105 0.000 2.193 53 W HA 0.580 5.233 4.660 -0.011 0.000 0.338 53 W C -0.320 176.251 176.519 0.088 0.000 1.310 53 W CA -1.736 55.686 57.345 0.129 0.000 1.243 53 W CB 0.190 29.758 29.460 0.180 0.000 1.165 53 W HN 0.013 nan 8.180 nan 0.000 0.566 54 L N 4.624 125.965 121.223 0.197 0.000 2.417 54 L HA 0.206 4.539 4.340 -0.012 0.000 0.268 54 L C 0.852 177.805 176.870 0.139 0.000 1.158 54 L CA -0.566 54.301 54.840 0.046 0.000 0.819 54 L CB 0.409 42.475 42.059 0.011 0.000 1.112 54 L HN 0.642 nan 8.230 nan 0.000 0.458 55 K N 3.175 123.592 120.400 0.028 0.000 2.511 55 K HA 0.231 4.544 4.320 -0.012 0.000 0.280 55 K C 0.936 177.638 176.600 0.169 0.000 1.008 55 K CA 1.044 57.389 56.287 0.097 0.000 1.050 55 K CB -0.086 32.430 32.500 0.028 0.000 0.889 55 K HN 0.912 nan 8.250 nan 0.000 0.484 56 G N 2.385 111.320 108.800 0.225 0.000 2.179 56 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.260 56 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.260 56 G C 0.201 175.219 174.900 0.195 0.000 0.977 56 G CA 0.428 45.637 45.100 0.181 0.000 0.641 56 G HN 0.564 nan 8.290 nan 0.000 0.533 57 S N -0.209 115.660 115.700 0.283 0.000 2.661 57 S HA 0.403 4.866 4.470 -0.012 0.000 0.245 57 S C 0.188 174.901 174.600 0.188 0.000 1.117 57 S CA -0.404 57.945 58.200 0.247 0.000 1.091 57 S CB 0.607 63.978 63.200 0.286 0.000 0.887 57 S HN 0.616 nan 8.310 nan 0.000 0.491 58 L N 3.485 124.757 121.223 0.081 0.000 2.500 58 L HA 0.351 4.684 4.340 -0.012 0.000 0.272 58 L C 0.121 176.872 176.870 -0.198 0.000 1.149 58 L CA 0.959 55.648 54.840 -0.251 0.000 0.897 58 L CB -0.119 41.825 42.059 -0.190 0.000 1.178 58 L HN 0.302 nan 8.230 nan 0.000 0.473 59 E N 5.038 125.089 120.200 -0.249 0.000 2.321 59 E HA 0.401 4.744 4.350 -0.012 0.000 0.281 59 E C -1.505 174.971 176.600 -0.208 0.000 0.910 59 E CA -0.654 55.659 56.400 -0.145 0.000 0.770 59 E CB 1.348 31.059 29.700 0.018 0.000 1.225 59 E HN 0.605 nan 8.360 nan 0.000 0.417 60 I N 3.240 123.651 120.570 -0.265 0.000 2.359 60 I HA 0.306 4.469 4.170 -0.012 0.000 0.294 60 I C -0.522 175.488 176.117 -0.178 0.000 0.987 60 I CA -0.677 60.452 61.300 -0.286 0.000 1.225 60 I CB 1.368 39.097 38.000 -0.451 0.000 1.366 60 I HN 0.363 nan 8.210 nan 0.000 0.466 61 D N 6.290 126.623 120.400 -0.112 0.000 2.308 61 D HA 0.370 5.003 4.640 -0.012 0.000 0.242 61 D C -0.840 175.352 176.300 -0.180 0.000 1.059 61 D CA -0.177 53.788 54.000 -0.059 0.000 0.830 61 D CB 2.919 43.745 40.800 0.044 0.000 1.161 61 D HN 0.066 nan 8.370 nan 0.000 0.494 62 V N 3.812 123.634 119.914 -0.153 0.000 2.376 62 V HA 0.275 4.388 4.120 -0.012 0.000 0.287 62 V C -0.572 175.590 176.094 0.113 0.000 1.015 62 V CA -0.748 61.416 62.300 -0.227 0.000 0.834 62 V CB 0.861 32.385 31.823 -0.497 0.000 1.001 62 V HN 0.332 nan 8.190 nan 0.000 0.428 63 F N 4.828 124.702 119.950 -0.126 0.000 2.408 63 F HA 0.551 5.071 4.527 -0.011 0.000 0.344 63 F C 0.305 176.068 175.800 -0.062 0.000 1.112 63 F CA -1.127 56.823 58.000 -0.083 0.000 1.096 63 F CB 1.416 40.370 39.000 -0.077 0.000 1.129 63 F HN 0.236 nan 8.300 nan 0.000 0.486 64 L N 5.244 126.459 121.223 -0.014 0.000 2.265 64 L HA 0.271 4.603 4.340 -0.012 0.000 0.288 64 L C -0.779 175.929 176.870 -0.270 0.000 1.058 64 L CA -0.918 53.825 54.840 -0.163 0.000 0.809 64 L CB 0.656 42.580 42.059 -0.225 0.000 1.179 64 L HN 0.228 nan 8.230 nan 0.000 0.429 65 L N 4.696 125.728 121.223 -0.318 0.000 2.283 65 L HA 0.380 4.713 4.340 -0.012 0.000 0.287 65 L C -0.236 176.336 176.870 -0.496 0.000 1.073 65 L CA 0.265 54.944 54.840 -0.268 0.000 0.822 65 L CB -0.102 41.859 42.059 -0.164 0.000 1.186 65 L HN 0.268 nan 8.230 nan 0.000 0.436 66 F N 4.254 124.089 119.950 -0.192 0.000 2.492 66 F HA 0.534 5.054 4.527 -0.012 0.000 0.327 66 F C -1.759 173.880 175.800 -0.268 0.000 1.079 66 F CA -2.505 55.273 58.000 -0.371 0.000 0.967 66 F CB 1.152 39.866 39.000 -0.477 0.000 1.169 66 F HN 0.362 nan 8.300 nan 0.000 0.472 67 P HA -0.029 nan 4.420 nan 0.000 0.265 67 P C 0.679 178.091 177.300 0.186 0.000 1.193 67 P CA 0.342 63.404 63.100 -0.062 0.000 0.765 67 P CB 0.511 32.157 31.700 -0.090 0.000 0.823 68 E N 1.956 122.251 120.200 0.158 0.000 2.301 68 E HA -0.289 4.054 4.350 -0.012 0.000 0.202 68 E C 0.535 177.155 176.600 0.033 0.000 1.017 68 E CA 1.464 57.898 56.400 0.056 0.000 0.831 68 E CB 0.163 29.868 29.700 0.008 0.000 0.742 68 E HN 0.465 nan 8.360 nan 0.000 0.491 69 E N -0.832 119.497 120.200 0.214 0.000 2.447 69 E HA 0.057 4.400 4.350 -0.012 0.000 0.195 69 E C -0.235 176.591 176.600 0.377 0.000 1.028 69 E CA -0.156 56.384 56.400 0.233 0.000 0.876 69 E CB 0.109 29.930 29.700 0.202 0.000 0.885 69 E HN 0.083 nan 8.360 nan 0.000 0.500 70 F N 1.817 121.889 119.950 0.203 0.000 2.545 70 F HA 0.035 4.555 4.527 -0.012 0.000 0.348 70 F C 1.341 177.247 175.800 0.176 0.000 1.163 70 F CA -1.028 57.063 58.000 0.152 0.000 1.331 70 F CB 0.255 39.304 39.000 0.082 0.000 1.138 70 F HN -0.181 nan 8.300 nan 0.000 0.602 71 S N 2.005 117.813 115.700 0.178 0.000 2.603 71 S HA 0.194 4.657 4.470 -0.012 0.000 0.268 71 S C 1.068 175.719 174.600 0.087 0.000 1.317 71 S CA -0.480 57.786 58.200 0.109 0.000 1.012 71 S CB 0.969 64.174 63.200 0.008 0.000 0.926 71 S HN 0.748 nan 8.310 nan 0.000 0.539 72 K N 0.700 121.141 120.400 0.069 0.000 2.152 72 K HA -0.192 4.121 4.320 -0.012 0.000 0.206 72 K C 1.151 177.680 176.600 -0.118 0.000 1.048 72 K CA 1.832 58.090 56.287 -0.049 0.000 0.933 72 K CB -0.328 32.149 32.500 -0.038 0.000 0.721 72 K HN 0.628 nan 8.250 nan 0.000 0.447 73 E N 1.084 121.244 120.200 -0.067 0.000 2.107 73 E HA -0.107 4.236 4.350 -0.012 0.000 0.191 73 E C 2.011 178.539 176.600 -0.121 0.000 0.982 73 E CA 0.906 57.260 56.400 -0.077 0.000 0.809 73 E CB -0.036 29.637 29.700 -0.045 0.000 0.756 73 E HN 0.300 nan 8.360 nan 0.000 0.459 74 E N 0.279 120.403 120.200 -0.127 0.000 2.058 74 E HA -0.179 4.163 4.350 -0.012 0.000 0.194 74 E C 1.986 178.400 176.600 -0.310 0.000 0.997 74 E CA 0.842 57.149 56.400 -0.155 0.000 0.801 74 E CB -0.179 29.460 29.700 -0.101 0.000 0.746 74 E HN 0.162 nan 8.360 nan 0.000 0.450 75 L N 0.962 121.897 121.223 -0.480 0.000 2.012 75 L HA -0.190 4.143 4.340 -0.012 0.000 0.210 75 L C 2.631 179.232 176.870 -0.449 0.000 1.073 75 L CA 1.682 56.021 54.840 -0.835 0.000 0.748 75 L CB -0.862 40.749 42.059 -0.747 0.000 0.891 75 L HN 0.102 nan 8.230 nan 0.000 0.431 76 R N 0.042 120.380 120.500 -0.270 0.000 2.062 76 R HA -0.162 4.170 4.340 -0.012 0.000 0.231 76 R C 2.142 178.373 176.300 -0.116 0.000 1.136 76 R CA 1.707 57.716 56.100 -0.152 0.000 0.948 76 R CB -0.177 30.067 30.300 -0.094 0.000 0.845 76 R HN 0.469 nan 8.270 nan 0.000 0.430 77 E N -0.067 120.066 120.200 -0.111 0.000 2.038 77 E HA -0.183 4.160 4.350 -0.012 0.000 0.195 77 E C 2.299 178.864 176.600 -0.059 0.000 1.000 77 E CA 1.086 57.442 56.400 -0.073 0.000 0.803 77 E CB -0.107 29.555 29.700 -0.064 0.000 0.750 77 E HN 0.249 nan 8.360 nan 0.000 0.448 78 R N 0.136 120.592 120.500 -0.073 0.000 2.096 78 R HA -0.075 4.258 4.340 -0.012 0.000 0.235 78 R C 2.425 178.778 176.300 0.088 0.000 1.127 78 R CA 1.195 57.312 56.100 0.028 0.000 0.968 78 R CB -0.824 29.525 30.300 0.081 0.000 0.861 78 R HN 0.278 nan 8.270 nan 0.000 0.440 79 G N 1.355 110.176 108.800 0.036 0.000 2.418 79 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.217 79 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.217 79 G C 1.422 176.318 174.900 -0.005 0.000 1.158 79 G CA 0.414 45.562 45.100 0.079 0.000 0.771 79 G HN 0.253 nan 8.290 nan 0.000 0.545 80 L N 0.416 121.612 121.223 -0.045 0.000 2.141 80 L HA 0.131 4.464 4.340 -0.012 0.000 0.209 80 L C 2.446 179.244 176.870 -0.120 0.000 1.094 80 L CA 1.953 56.743 54.840 -0.084 0.000 0.763 80 L CB -0.450 41.568 42.059 -0.069 0.000 0.908 80 L HN 0.159 nan 8.230 nan 0.000 0.437 81 E N -0.145 120.010 120.200 -0.074 0.000 2.072 81 E HA -0.137 4.205 4.350 -0.012 0.000 0.191 81 E C 2.141 178.686 176.600 -0.092 0.000 0.985 81 E CA 1.717 58.069 56.400 -0.079 0.000 0.801 81 E CB -0.234 29.449 29.700 -0.028 0.000 0.750 81 E HN 0.586 nan 8.360 nan 0.000 0.452 82 I N -0.400 120.140 120.570 -0.051 0.000 2.163 82 I HA -0.155 4.008 4.170 -0.012 0.000 0.240 82 I C 2.363 178.413 176.117 -0.112 0.000 1.081 82 I CA 1.206 62.471 61.300 -0.058 0.000 1.353 82 I CB -0.646 37.346 38.000 -0.015 0.000 1.054 82 I HN 0.195 nan 8.210 nan 0.000 0.407 83 G N 0.703 109.428 108.800 -0.124 0.000 2.442 83 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.219 83 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.219 83 G C 1.740 176.492 174.900 -0.247 0.000 1.141 83 G CA 0.796 45.803 45.100 -0.155 0.000 0.763 83 G HN 0.276 nan 8.290 nan 0.000 0.554 84 K N 0.199 120.379 120.400 -0.366 0.000 2.148 84 K HA 0.161 4.474 4.320 -0.012 0.000 0.204 84 K C 2.685 179.085 176.600 -0.333 0.000 1.050 84 K CA 0.992 56.920 56.287 -0.598 0.000 0.942 84 K CB -0.131 32.078 32.500 -0.485 0.000 0.724 84 K HN 0.259 nan 8.250 nan 0.000 0.446 85 A N -0.242 122.456 122.820 -0.203 0.000 2.021 85 A HA 0.003 4.316 4.320 -0.012 0.000 0.216 85 A C 1.913 179.436 177.584 -0.101 0.000 1.163 85 A CA 0.657 52.620 52.037 -0.124 0.000 0.676 85 A CB 0.115 19.064 19.000 -0.086 0.000 0.818 85 A HN 0.169 nan 8.150 nan 0.000 0.453 86 V N -0.152 119.692 119.914 -0.116 0.000 3.471 86 V HA 0.261 4.374 4.120 -0.012 0.000 0.258 86 V C 0.433 176.468 176.094 -0.099 0.000 1.192 86 V CA 0.382 62.621 62.300 -0.103 0.000 1.116 86 V CB -0.154 31.597 31.823 -0.120 0.000 0.792 86 V HN 0.421 nan 8.190 nan 0.000 0.459 87 L N 0.184 121.346 121.223 -0.101 0.000 2.325 87 L HA 0.400 4.733 4.340 -0.012 0.000 0.279 87 L C 1.122 177.975 176.870 -0.027 0.000 1.054 87 L CA -0.555 54.242 54.840 -0.071 0.000 0.804 87 L CB 1.046 43.070 42.059 -0.058 0.000 1.200 87 L HN 0.046 nan 8.230 nan 0.000 0.436 88 D N 0.341 120.725 120.400 -0.026 0.000 2.144 88 D HA -0.064 4.568 4.640 -0.012 0.000 0.199 88 D C 0.009 176.327 176.300 0.030 0.000 0.984 88 D CA 1.264 55.260 54.000 -0.006 0.000 0.834 88 D CB 0.254 41.043 40.800 -0.018 0.000 0.955 88 D HN 0.445 nan 8.370 nan 0.000 0.465 89 S N -1.418 114.307 115.700 0.042 0.000 2.536 89 S HA 0.504 4.967 4.470 -0.012 0.000 0.271 89 S C -0.858 173.822 174.600 0.132 0.000 1.134 89 S CA -1.040 57.206 58.200 0.077 0.000 0.897 89 S CB 1.798 65.007 63.200 0.016 0.000 1.094 89 S HN 0.284 nan 8.310 nan 0.000 0.473 90 Y N -0.071 120.200 120.300 -0.048 0.000 2.773 90 Y HA 0.874 5.417 4.550 -0.012 0.000 0.323 90 Y C -0.646 175.235 175.900 -0.031 0.000 1.183 90 Y CA -0.985 57.083 58.100 -0.054 0.000 1.144 90 Y CB 1.400 39.821 38.460 -0.065 0.000 1.340 90 Y HN 0.665 nan 8.280 nan 0.000 0.531 91 E N 1.810 122.009 120.200 -0.002 0.000 2.782 91 E HA 0.224 4.566 4.350 -0.012 0.000 0.372 91 E C -1.738 174.826 176.600 -0.061 0.000 0.944 91 E CA -0.346 55.983 56.400 -0.118 0.000 0.749 91 E CB 0.920 30.589 29.700 -0.051 0.000 1.453 91 E HN 0.799 nan 8.360 nan 0.000 0.402 92 I N 3.478 124.003 120.570 -0.074 0.000 2.880 92 I HA -0.003 4.160 4.170 -0.012 0.000 0.296 92 I C 0.865 176.747 176.117 -0.391 0.000 1.220 92 I CA 0.913 62.076 61.300 -0.229 0.000 1.435 92 I CB 0.270 38.140 38.000 -0.217 0.000 1.339 92 I HN 0.422 nan 8.210 nan 0.000 0.583 93 R N 4.458 124.511 120.500 -0.744 0.000 2.888 93 R HA 0.640 4.973 4.340 -0.012 0.000 0.266 93 R C -1.573 174.179 176.300 -0.914 0.000 1.020 93 R CA -0.834 54.808 56.100 -0.763 0.000 0.963 93 R CB 2.231 32.026 30.300 -0.841 0.000 1.197 93 R HN 0.360 nan 8.270 nan 0.000 0.481 94 Y N -0.781 119.418 120.300 -0.168 0.000 2.633 94 Y HA 0.808 5.351 4.550 -0.012 0.000 0.339 94 Y C 0.268 176.274 175.900 0.177 0.000 1.045 94 Y CA -0.410 57.704 58.100 0.024 0.000 1.098 94 Y CB 2.283 40.748 38.460 0.008 0.000 1.296 94 Y HN 0.811 nan 8.280 nan 0.000 0.494 95 A N 0.056 123.071 122.820 0.324 0.000 3.828 95 A HA 0.223 4.536 4.320 -0.012 0.000 0.260 95 A C 0.830 178.474 177.584 0.100 0.000 0.983 95 A CA -0.062 52.099 52.037 0.207 0.000 0.549 95 A CB -0.412 18.716 19.000 0.212 0.000 1.718 95 A HN 0.709 nan 8.150 nan 0.000 0.841 96 E N -0.476 119.724 120.200 -0.000 0.000 2.164 96 E HA -0.238 4.105 4.350 -0.012 0.000 0.206 96 E C 0.102 176.450 176.600 -0.421 0.000 1.032 96 E CA 2.070 58.351 56.400 -0.199 0.000 0.832 96 E CB -0.141 29.432 29.700 -0.213 0.000 0.742 96 E HN 0.532 nan 8.360 nan 0.000 0.460 97 H N -1.850 117.284 119.070 0.106 0.000 2.980 97 H HA 0.307 4.856 4.556 -0.012 0.000 0.367 97 H C -2.388 173.017 175.328 0.129 0.000 1.206 97 H CA -2.040 54.064 56.048 0.093 0.000 1.126 97 H CB 1.574 31.358 29.762 0.036 0.000 1.838 97 H HN 0.069 nan 8.280 nan 0.000 0.552 98 P HA 0.193 nan 4.420 nan 0.000 0.276 98 P C -1.047 176.286 177.300 0.055 0.000 1.244 98 P CA 0.007 63.090 63.100 -0.029 0.000 0.801 98 P CB 1.352 32.935 31.700 -0.196 0.000 1.006 99 Y N -1.962 118.212 120.300 -0.211 0.000 2.853 99 Y HA 0.680 5.223 4.550 -0.012 0.000 0.326 99 Y C -1.759 174.061 175.900 -0.133 0.000 1.384 99 Y CA -1.350 56.657 58.100 -0.155 0.000 1.077 99 Y CB 0.413 38.789 38.460 -0.140 0.000 1.395 99 Y HN 0.084 nan 8.280 nan 0.000 0.451 100 V N 1.368 121.271 119.914 -0.019 0.000 2.540 100 V HA 0.396 4.509 4.120 -0.012 0.000 0.302 100 V C -1.046 175.091 176.094 0.072 0.000 1.035 100 V CA -0.446 61.816 62.300 -0.064 0.000 0.873 100 V CB 1.163 32.974 31.823 -0.019 0.000 0.992 100 V HN 0.956 nan 8.190 nan 0.000 0.428 101 H N 2.194 121.229 119.070 -0.059 0.000 2.595 101 H HA 0.909 5.458 4.556 -0.012 0.000 0.346 101 H C 0.116 175.457 175.328 0.022 0.000 1.181 101 H CA 0.624 56.686 56.048 0.024 0.000 1.242 101 H CB 2.066 31.837 29.762 0.015 0.000 1.652 101 H HN 0.925 nan 8.280 nan 0.000 0.548 102 G N 0.579 108.999 108.800 -0.634 0.000 2.348 102 G HA2 0.408 4.360 3.960 -0.012 0.000 0.296 102 G HA3 0.408 4.360 3.960 -0.012 0.000 0.296 102 G C -1.863 172.832 174.900 -0.340 0.000 1.258 102 G CA -0.114 44.813 45.100 -0.288 0.000 0.868 102 G HN 0.649 nan 8.290 nan 0.000 0.488 103 V N -1.004 118.815 119.914 -0.159 0.000 3.074 103 V HA 0.885 4.997 4.120 -0.012 0.000 0.314 103 V C -0.597 175.433 176.094 -0.107 0.000 1.117 103 V CA -0.737 61.486 62.300 -0.128 0.000 1.014 103 V CB 2.016 33.800 31.823 -0.065 0.000 1.057 103 V HN 0.900 nan 8.190 nan 0.000 0.438 104 V N 1.888 121.740 119.914 -0.104 0.000 2.737 104 V HA 0.391 4.504 4.120 -0.012 0.000 0.298 104 V C -0.054 175.996 176.094 -0.073 0.000 1.163 104 V CA -1.099 61.149 62.300 -0.088 0.000 0.925 104 V CB 1.791 33.547 31.823 -0.111 0.000 1.037 104 V HN 0.891 nan 8.190 nan 0.000 0.433 105 K N 3.452 123.823 120.400 -0.049 0.000 3.078 105 K HA -0.270 4.043 4.320 -0.012 0.000 0.261 105 K C 1.107 177.685 176.600 -0.037 0.000 0.947 105 K CA 0.914 57.179 56.287 -0.036 0.000 0.702 105 K CB -1.187 31.294 32.500 -0.032 0.000 1.318 105 K HN 1.743 nan 8.250 nan 0.000 0.473 106 G N -1.204 107.574 108.800 -0.037 0.000 2.159 106 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.256 106 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.256 106 G C 0.044 174.917 174.900 -0.044 0.000 0.977 106 G CA 0.198 45.280 45.100 -0.030 0.000 0.652 106 G HN 0.879 nan 8.290 nan 0.000 0.531 107 V N -2.853 117.013 119.914 -0.079 0.000 2.604 107 V HA 0.819 4.931 4.120 -0.012 0.000 0.305 107 V C 0.117 176.131 176.094 -0.134 0.000 1.043 107 V CA -1.680 60.554 62.300 -0.109 0.000 0.888 107 V CB 1.999 33.721 31.823 -0.168 0.000 0.995 107 V HN 0.162 nan 8.190 nan 0.000 0.429 108 E N 2.845 122.985 120.200 -0.100 0.000 2.465 108 E HA 0.309 4.652 4.350 -0.012 0.000 0.260 108 E C -0.503 175.975 176.600 -0.203 0.000 0.980 108 E CA 0.257 56.596 56.400 -0.101 0.000 0.927 108 E CB 1.496 31.253 29.700 0.095 0.000 0.934 108 E HN 0.657 nan 8.360 nan 0.000 0.459 109 V N 3.398 123.085 119.914 -0.378 0.000 2.789 109 V HA 0.233 4.346 4.120 -0.012 0.000 0.311 109 V C -0.444 175.471 176.094 -0.298 0.000 1.073 109 V CA -0.901 61.213 62.300 -0.310 0.000 0.921 109 V CB 2.466 34.117 31.823 -0.286 0.000 1.009 109 V HN 0.507 nan 8.190 nan 0.000 0.426 110 D N 2.444 122.788 120.400 -0.093 0.000 2.408 110 D HA 0.456 5.088 4.640 -0.012 0.000 0.243 110 D C -0.813 175.478 176.300 -0.015 0.000 1.075 110 D CA -0.093 53.950 54.000 0.072 0.000 0.832 110 D CB 2.348 43.246 40.800 0.164 0.000 1.162 110 D HN 0.242 nan 8.370 nan 0.000 0.515 111 V N 3.404 123.323 119.914 0.008 0.000 2.294 111 V HA 0.238 4.351 4.120 -0.012 0.000 0.272 111 V C 0.157 176.219 176.094 -0.053 0.000 1.027 111 V CA -0.656 61.608 62.300 -0.062 0.000 0.823 111 V CB 1.309 33.084 31.823 -0.079 0.000 1.030 111 V HN 0.240 nan 8.190 nan 0.000 0.457 112 V N 7.591 127.368 119.914 -0.227 0.000 2.398 112 V HA 0.443 4.556 4.120 -0.012 0.000 0.286 112 V C -2.495 173.332 176.094 -0.445 0.000 1.026 112 V CA -2.146 59.868 62.300 -0.475 0.000 0.868 112 V CB 1.987 33.104 31.823 -1.176 0.000 0.982 112 V HN 0.638 nan 8.190 nan 0.000 0.443 113 P HA 0.513 nan 4.420 nan 0.000 0.292 113 P C -0.813 176.395 177.300 -0.153 0.000 1.287 113 P CA -0.240 62.836 63.100 -0.040 0.000 0.800 113 P CB 0.814 32.536 31.700 0.036 0.000 0.945 114 C N 1.827 121.099 119.300 -0.046 0.000 3.291 114 C HA 0.578 5.031 4.460 -0.012 0.000 0.316 114 C C -1.037 173.947 174.990 -0.009 0.000 1.391 114 C CA -1.196 57.783 59.018 -0.064 0.000 1.394 114 C CB 0.396 28.178 27.740 0.070 0.000 1.744 114 C HN 0.429 nan 8.230 nan 0.000 0.461 115 Y N 1.169 121.533 120.300 0.106 0.000 2.316 115 Y HA 0.412 4.955 4.550 -0.012 0.000 0.331 115 Y C 0.918 176.848 175.900 0.051 0.000 1.083 115 Y CA 0.057 58.210 58.100 0.087 0.000 1.206 115 Y CB 0.849 39.356 38.460 0.078 0.000 1.195 115 Y HN 0.705 nan 8.280 nan 0.000 0.497 116 K N 5.777 126.280 120.400 0.172 0.000 2.310 116 K HA 0.464 4.777 4.320 -0.012 0.000 0.290 116 K C -1.638 175.015 176.600 0.088 0.000 1.077 116 K CA -0.060 56.261 56.287 0.057 0.000 0.922 116 K CB -0.097 32.393 32.500 -0.017 0.000 1.057 116 K HN 0.696 nan 8.250 nan 0.000 0.479 117 L N 2.152 123.427 121.223 0.087 0.000 2.341 117 L HA 0.597 4.930 4.340 -0.012 0.000 0.254 117 L C -0.917 176.079 176.870 0.211 0.000 1.040 117 L CA -1.249 53.684 54.840 0.155 0.000 0.837 117 L CB 1.699 43.896 42.059 0.230 0.000 1.425 117 L HN 0.428 nan 8.230 nan 0.000 0.414 118 K N 0.703 121.252 120.400 0.249 0.000 2.324 118 K HA 0.525 4.838 4.320 -0.012 0.000 0.253 118 K C -1.499 175.277 176.600 0.293 0.000 0.932 118 K CA -0.282 56.192 56.287 0.310 0.000 0.799 118 K CB 1.255 33.855 32.500 0.166 0.000 1.154 118 K HN 0.621 nan 8.250 nan 0.000 0.425 119 E N 1.963 122.344 120.200 0.301 0.000 7.486 119 E HA -0.091 4.251 4.350 -0.012 0.000 0.266 119 E C -2.444 173.964 176.600 -0.320 0.000 0.825 119 E CA -0.048 56.341 56.400 -0.019 0.000 1.529 119 E CB -0.585 29.126 29.700 0.017 0.000 0.910 119 E HN 0.596 nan 8.360 nan 0.000 0.263 120 P HA -0.208 nan 4.420 nan 0.000 0.219 120 P C 0.234 177.330 177.300 -0.339 0.000 1.145 120 P CA 1.533 64.115 63.100 -0.862 0.000 0.813 120 P CB 0.268 31.589 31.700 -0.633 0.000 0.771 121 K N -0.232 120.049 120.400 -0.198 0.000 2.286 121 K HA 0.081 4.394 4.320 -0.012 0.000 0.256 121 K C 1.087 177.657 176.600 -0.050 0.000 0.999 121 K CA 0.286 56.518 56.287 -0.092 0.000 0.908 121 K CB -0.425 32.041 32.500 -0.057 0.000 0.981 121 K HN -0.015 nan 8.250 nan 0.000 0.500 122 N N -0.689 117.995 118.700 -0.025 0.000 2.863 122 N HA -0.239 4.494 4.740 -0.012 0.000 0.245 122 N C -0.680 174.835 175.510 0.008 0.000 1.001 122 N CA 0.664 53.707 53.050 -0.011 0.000 0.901 122 N CB -1.401 37.084 38.487 -0.004 0.000 1.124 122 N HN 0.494 nan 8.380 nan 0.000 0.582 123 I N 1.754 122.337 120.570 0.022 0.000 2.664 123 I HA -0.103 4.060 4.170 -0.012 0.000 0.284 123 I C 1.630 177.790 176.117 0.071 0.000 1.154 123 I CA 0.746 62.088 61.300 0.070 0.000 1.402 123 I CB 0.451 38.483 38.000 0.054 0.000 1.395 123 I HN 0.021 nan 8.210 nan 0.000 0.545 124 K N 3.362 123.827 120.400 0.108 0.000 2.262 124 K HA 0.140 4.453 4.320 -0.012 0.000 0.200 124 K C 0.189 176.900 176.600 0.185 0.000 1.049 124 K CA 0.451 56.813 56.287 0.125 0.000 0.979 124 K CB 0.271 32.847 32.500 0.126 0.000 0.773 124 K HN 0.516 nan 8.250 nan 0.000 0.474 125 S N -1.409 114.418 115.700 0.211 0.000 2.596 125 S HA 0.391 4.854 4.470 -0.012 0.000 0.270 125 S C 0.243 174.938 174.600 0.159 0.000 1.155 125 S CA -0.465 57.862 58.200 0.212 0.000 0.827 125 S CB 1.711 65.131 63.200 0.367 0.000 1.130 125 S HN 0.134 nan 8.310 nan 0.000 0.467 126 A N 1.223 124.111 122.820 0.113 0.000 1.917 126 A HA -0.135 4.178 4.320 -0.012 0.000 0.219 126 A C 2.158 179.809 177.584 0.111 0.000 1.182 126 A CA 2.537 54.623 52.037 0.082 0.000 0.633 126 A CB -1.498 17.538 19.000 0.060 0.000 0.819 126 A HN 1.393 nan 8.150 nan 0.000 0.448 127 V N -1.692 118.315 119.914 0.155 0.000 2.660 127 V HA -0.267 3.845 4.120 -0.012 0.000 0.257 127 V C 1.567 177.836 176.094 0.292 0.000 1.088 127 V CA 2.401 64.838 62.300 0.229 0.000 1.106 127 V CB -0.974 30.901 31.823 0.086 0.000 0.686 127 V HN 0.449 nan 8.190 nan 0.000 0.481 128 D N 0.413 120.949 120.400 0.226 0.000 2.194 128 D HA -0.077 4.556 4.640 -0.012 0.000 0.204 128 D C 2.279 178.728 176.300 0.248 0.000 0.964 128 D CA 1.362 55.513 54.000 0.252 0.000 0.846 128 D CB -0.232 40.738 40.800 0.283 0.000 0.962 128 D HN 0.527 nan 8.370 nan 0.000 0.490 129 R N 0.620 121.204 120.500 0.139 0.000 2.148 129 R HA -0.061 4.272 4.340 -0.012 0.000 0.223 129 R C 1.701 177.866 176.300 -0.224 0.000 1.088 129 R CA 1.044 57.150 56.100 0.009 0.000 0.985 129 R CB -0.046 30.127 30.300 -0.212 0.000 0.880 129 R HN -0.017 nan 8.270 nan 0.000 0.451 130 T N 1.392 115.847 114.554 -0.164 0.000 2.699 130 T HA -0.097 4.246 4.350 -0.012 0.000 0.268 130 T C -1.178 173.394 174.700 -0.213 0.000 1.036 130 T CA 1.502 63.458 62.100 -0.239 0.000 1.147 130 T CB -0.826 67.890 68.868 -0.253 0.000 0.862 130 T HN 0.330 nan 8.240 nan 0.000 0.446 131 P HA -0.004 nan 4.420 nan 0.000 0.217 131 P C 0.978 178.198 177.300 -0.133 0.000 1.150 131 P CA 0.944 63.918 63.100 -0.210 0.000 0.832 131 P CB -0.193 31.331 31.700 -0.293 0.000 0.787 132 F N -1.782 118.172 119.950 0.006 0.000 2.206 132 F HA -0.128 4.392 4.527 -0.012 0.000 0.298 132 F C 2.513 178.428 175.800 0.192 0.000 1.090 132 F CA 1.333 59.381 58.000 0.081 0.000 1.323 132 F CB -1.242 37.781 39.000 0.039 0.000 1.028 132 F HN 0.106 nan 8.300 nan 0.000 0.492 133 H N -2.173 117.016 119.070 0.197 0.000 2.352 133 H HA -0.239 4.310 4.556 -0.011 0.000 0.299 133 H C 2.096 177.552 175.328 0.213 0.000 1.097 133 H CA 1.466 57.561 56.048 0.078 0.000 1.311 133 H CB -0.192 29.336 29.762 -0.389 0.000 1.377 133 H HN 0.258 nan 8.280 nan 0.000 0.504 134 H N 0.962 120.137 119.070 0.175 0.000 2.321 134 H HA -0.087 4.462 4.556 -0.012 0.000 0.300 134 H C 2.084 177.511 175.328 0.165 0.000 1.087 134 H CA 1.367 57.492 56.048 0.129 0.000 1.319 134 H CB 0.194 29.957 29.762 0.002 0.000 1.379 134 H HN -0.080 nan 8.280 nan 0.000 0.501 135 K N -0.194 120.257 120.400 0.085 0.000 2.147 135 K HA -0.137 4.176 4.320 -0.012 0.000 0.205 135 K C 2.009 178.667 176.600 0.097 0.000 1.049 135 K CA 1.165 57.467 56.287 0.025 0.000 0.936 135 K CB -0.907 31.672 32.500 0.133 0.000 0.722 135 K HN 0.479 nan 8.250 nan 0.000 0.446 136 W N -0.147 121.204 121.300 0.085 0.000 2.436 136 W HA -0.104 4.548 4.660 -0.014 0.000 0.284 136 W C 1.315 177.876 176.519 0.069 0.000 1.225 136 W CA 0.680 58.088 57.345 0.105 0.000 1.271 136 W CB 0.103 29.674 29.460 0.185 0.000 1.114 136 W HN -0.019 nan 8.180 nan 0.000 0.559 137 L N 0.799 122.211 121.223 0.315 0.000 2.249 137 L HA -0.049 4.284 4.340 -0.012 0.000 0.207 137 L C 2.510 179.362 176.870 -0.030 0.000 1.090 137 L CA 2.098 57.058 54.840 0.199 0.000 0.802 137 L CB -1.306 40.958 42.059 0.341 0.000 0.947 137 L HN 0.241 nan 8.230 nan 0.000 0.453 138 E N -1.031 119.072 120.200 -0.162 0.000 2.085 138 E HA -0.184 4.159 4.350 -0.012 0.000 0.194 138 E C 1.975 178.496 176.600 -0.132 0.000 0.994 138 E CA 1.473 57.753 56.400 -0.200 0.000 0.801 138 E CB -0.666 28.815 29.700 -0.364 0.000 0.743 138 E HN 0.356 nan 8.360 nan 0.000 0.453 139 G N 0.181 108.887 108.800 -0.157 0.000 2.603 139 G HA2 -0.050 3.903 3.960 -0.012 0.000 0.214 139 G HA3 -0.050 3.903 3.960 -0.012 0.000 0.214 139 G C 1.614 176.418 174.900 -0.160 0.000 1.140 139 G CA 0.033 45.047 45.100 -0.143 0.000 0.800 139 G HN 0.088 nan 8.290 nan 0.000 0.533 140 R N -0.847 119.524 120.500 -0.216 0.000 2.223 140 R HA 0.248 4.581 4.340 -0.012 0.000 0.198 140 R C 1.689 177.928 176.300 -0.102 0.000 0.984 140 R CA 0.137 56.105 56.100 -0.220 0.000 1.018 140 R CB 0.036 30.073 30.300 -0.437 0.000 0.945 140 R HN 0.340 nan 8.270 nan 0.000 0.479 141 I N 1.036 121.577 120.570 -0.048 0.000 3.860 141 I HA 0.047 4.210 4.170 -0.012 0.000 0.319 141 I C 0.098 176.218 176.117 0.004 0.000 1.279 141 I CA 0.111 61.420 61.300 0.014 0.000 1.220 141 I CB 0.067 38.109 38.000 0.071 0.000 1.027 141 I HN -0.220 nan 8.210 nan 0.000 0.428 142 K N 0.535 120.923 120.400 -0.021 0.000 2.511 142 K HA 0.273 4.586 4.320 -0.012 0.000 0.280 142 K C 1.291 177.880 176.600 -0.018 0.000 1.008 142 K CA 1.268 57.542 56.287 -0.021 0.000 1.050 142 K CB -0.107 32.371 32.500 -0.036 0.000 0.889 142 K HN 0.424 nan 8.250 nan 0.000 0.484 143 G N 3.221 112.012 108.800 -0.014 0.000 2.241 143 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.244 143 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.244 143 G C 0.336 175.232 174.900 -0.006 0.000 0.998 143 G CA 0.397 45.489 45.100 -0.014 0.000 0.621 143 G HN 0.634 nan 8.290 nan 0.000 0.519 144 K N 1.031 121.435 120.400 0.007 0.000 2.455 144 K HA 0.205 4.518 4.320 -0.012 0.000 0.206 144 K C 1.674 178.289 176.600 0.025 0.000 1.027 144 K CA 0.384 56.685 56.287 0.023 0.000 1.113 144 K CB 0.604 33.130 32.500 0.043 0.000 0.850 144 K HN 0.564 nan 8.250 nan 0.000 0.503 145 E N 1.543 121.745 120.200 0.004 0.000 2.130 145 E HA -0.224 4.119 4.350 -0.012 0.000 0.196 145 E C 0.976 177.557 176.600 -0.033 0.000 0.998 145 E CA 1.225 57.619 56.400 -0.010 0.000 0.806 145 E CB -0.431 29.243 29.700 -0.043 0.000 0.738 145 E HN 0.263 nan 8.360 nan 0.000 0.459 146 N N 0.779 119.450 118.700 -0.048 0.000 2.409 146 N HA -0.073 4.660 4.740 -0.012 0.000 0.179 146 N C 1.602 177.088 175.510 -0.041 0.000 1.032 146 N CA 0.642 53.649 53.050 -0.072 0.000 0.898 146 N CB 0.032 38.467 38.487 -0.086 0.000 0.971 146 N HN 0.233 nan 8.380 nan 0.000 0.441 147 E N 0.870 121.077 120.200 0.013 0.000 2.072 147 E HA -0.042 4.301 4.350 -0.012 0.000 0.191 147 E C 2.173 178.839 176.600 0.111 0.000 0.985 147 E CA 0.417 56.864 56.400 0.077 0.000 0.801 147 E CB -0.334 29.431 29.700 0.108 0.000 0.750 147 E HN 0.084 nan 8.360 nan 0.000 0.452 148 V N 1.440 121.408 119.914 0.089 0.000 2.332 148 V HA -0.267 3.846 4.120 -0.012 0.000 0.248 148 V C 2.422 178.556 176.094 0.067 0.000 1.055 148 V CA 1.889 64.253 62.300 0.108 0.000 1.038 148 V CB -0.434 31.451 31.823 0.105 0.000 0.651 148 V HN 0.176 nan 8.190 nan 0.000 0.450 149 R N -0.539 119.962 120.500 0.001 0.000 2.081 149 R HA -0.073 4.260 4.340 -0.012 0.000 0.235 149 R C 2.293 178.566 176.300 -0.046 0.000 1.131 149 R CA 1.299 57.368 56.100 -0.050 0.000 0.960 149 R CB -0.390 29.843 30.300 -0.112 0.000 0.856 149 R HN 0.412 nan 8.270 nan 0.000 0.436 150 L N 0.242 121.420 121.223 -0.075 0.000 2.046 150 L HA -0.200 4.133 4.340 -0.012 0.000 0.208 150 L C 2.313 179.201 176.870 0.029 0.000 1.077 150 L CA 0.725 55.457 54.840 -0.179 0.000 0.747 150 L CB -0.400 41.346 42.059 -0.522 0.000 0.896 150 L HN 0.207 nan 8.230 nan 0.000 0.432 151 L N 0.024 121.399 121.223 0.253 0.000 2.017 151 L HA -0.213 4.120 4.340 -0.012 0.000 0.208 151 L C 2.478 179.468 176.870 0.201 0.000 1.073 151 L CA 1.835 56.923 54.840 0.414 0.000 0.745 151 L CB -0.554 41.691 42.059 0.309 0.000 0.894 151 L HN 0.101 nan 8.230 nan 0.000 0.432 152 K N -0.805 119.619 120.400 0.040 0.000 2.026 152 K HA -0.090 4.223 4.320 -0.012 0.000 0.208 152 K C 2.008 178.475 176.600 -0.222 0.000 1.048 152 K CA 1.232 57.371 56.287 -0.247 0.000 0.929 152 K CB -0.751 31.522 32.500 -0.378 0.000 0.713 152 K HN 0.536 nan 8.250 nan 0.000 0.439 153 G N 0.991 109.771 108.800 -0.034 0.000 2.440 153 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.218 153 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.218 153 G C 1.350 176.324 174.900 0.123 0.000 1.154 153 G CA 0.496 45.638 45.100 0.071 0.000 0.767 153 G HN 0.201 nan 8.290 nan 0.000 0.552 154 F N 1.199 121.118 119.950 -0.051 0.000 2.075 154 F HA -0.013 4.508 4.527 -0.010 0.000 0.297 154 F C 2.546 178.276 175.800 -0.118 0.000 1.113 154 F CA 1.361 59.184 58.000 -0.295 0.000 1.218 154 F CB -0.265 38.636 39.000 -0.165 0.000 0.984 154 F HN 0.051 nan 8.300 nan 0.000 0.472 155 L N -0.005 121.284 121.223 0.111 0.000 2.017 155 L HA -0.229 4.104 4.340 -0.012 0.000 0.208 155 L C 2.462 179.369 176.870 0.062 0.000 1.073 155 L CA 1.853 56.724 54.840 0.052 0.000 0.745 155 L CB -0.830 41.274 42.059 0.075 0.000 0.894 155 L HN 0.085 nan 8.230 nan 0.000 0.432 156 K N 0.697 121.129 120.400 0.054 0.000 2.009 156 K HA -0.190 4.123 4.320 -0.012 0.000 0.210 156 K C 2.094 178.708 176.600 0.023 0.000 1.049 156 K CA 1.609 57.949 56.287 0.088 0.000 0.929 156 K CB -0.305 32.194 32.500 -0.001 0.000 0.714 156 K HN 0.223 nan 8.250 nan 0.000 0.440 157 A N 0.779 123.575 122.820 -0.040 0.000 2.076 157 A HA -0.135 4.178 4.320 -0.012 0.000 0.220 157 A C 1.209 178.723 177.584 -0.117 0.000 1.160 157 A CA 1.697 53.690 52.037 -0.073 0.000 0.653 157 A CB -0.408 18.527 19.000 -0.108 0.000 0.801 157 A HN 0.476 nan 8.150 nan 0.000 0.455 158 N N -0.895 117.720 118.700 -0.141 0.000 2.273 158 N HA 0.210 4.943 4.740 -0.012 0.000 0.231 158 N C 0.851 176.343 175.510 -0.030 0.000 1.134 158 N CA 0.667 53.639 53.050 -0.129 0.000 0.856 158 N CB 0.576 38.931 38.487 -0.221 0.000 1.068 158 N HN 0.539 nan 8.380 nan 0.000 0.510 159 G N 2.110 110.916 108.800 0.009 0.000 2.203 159 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.263 159 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.263 159 G C 0.526 175.474 174.900 0.079 0.000 1.012 159 G CA 0.721 45.847 45.100 0.043 0.000 0.749 159 G HN 0.582 nan 8.290 nan 0.000 0.512 160 I N -4.513 116.131 120.570 0.123 0.000 3.621 160 I HA 0.446 4.609 4.170 -0.012 0.000 0.325 160 I C 1.358 177.633 176.117 0.262 0.000 1.554 160 I CA -0.810 60.600 61.300 0.184 0.000 1.053 160 I CB -0.097 38.049 38.000 0.245 0.000 1.302 160 I HN -0.001 nan 8.210 nan 0.000 0.518 161 Y N 2.851 123.209 120.300 0.095 0.000 2.286 161 Y HA 0.417 4.959 4.550 -0.012 0.000 0.293 161 Y C 1.466 177.441 175.900 0.126 0.000 1.124 161 Y CA 0.479 58.642 58.100 0.105 0.000 1.178 161 Y CB -0.297 38.210 38.460 0.078 0.000 1.010 161 Y HN 0.205 nan 8.280 nan 0.000 0.536 162 G N -0.922 107.702 108.800 -0.294 0.000 2.502 162 G HA2 0.445 4.398 3.960 -0.012 0.000 0.305 162 G HA3 0.445 4.398 3.960 -0.012 0.000 0.305 162 G C 0.213 174.990 174.900 -0.205 0.000 1.190 162 G CA -0.211 44.647 45.100 -0.404 0.000 0.933 162 G HN 0.422 nan 8.290 nan 0.000 0.503 163 A N -0.240 122.460 122.820 -0.200 0.000 2.308 163 A HA 0.262 4.575 4.320 -0.012 0.000 0.217 163 A C 1.142 178.587 177.584 -0.231 0.000 1.216 163 A CA 0.102 52.031 52.037 -0.181 0.000 0.864 163 A CB -0.271 18.637 19.000 -0.153 0.000 0.902 163 A HN 0.679 nan 8.150 nan 0.000 0.499 164 E N -0.431 119.655 120.200 -0.190 0.000 2.392 164 E HA 0.022 4.365 4.350 -0.012 0.000 0.259 164 E C -0.056 176.426 176.600 -0.197 0.000 1.108 164 E CA -0.381 55.902 56.400 -0.194 0.000 0.916 164 E CB 0.207 29.854 29.700 -0.090 0.000 0.989 164 E HN 0.445 nan 8.360 nan 0.000 0.432 165 Y N 0.891 121.175 120.300 -0.027 0.000 2.298 165 Y HA -0.232 4.311 4.550 -0.012 0.000 0.287 165 Y C 2.576 178.446 175.900 -0.050 0.000 1.164 165 Y CA 1.962 60.059 58.100 -0.005 0.000 1.229 165 Y CB -0.152 38.337 38.460 0.048 0.000 0.977 165 Y HN 0.534 nan 8.280 nan 0.000 0.538 166 K N -0.192 120.160 120.400 -0.081 0.000 2.362 166 K HA -0.099 4.214 4.320 -0.012 0.000 0.200 166 K C 1.171 177.686 176.600 -0.142 0.000 1.046 166 K CA 1.195 57.248 56.287 -0.390 0.000 0.952 166 K CB 0.120 32.221 32.500 -0.664 0.000 0.753 166 K HN 0.215 nan 8.250 nan 0.000 0.466 167 V N -0.694 119.179 119.914 -0.067 0.000 3.137 167 V HA 0.109 4.222 4.120 -0.012 0.000 0.236 167 V C 0.404 176.494 176.094 -0.007 0.000 1.260 167 V CA -0.090 62.193 62.300 -0.028 0.000 1.244 167 V CB -0.062 31.738 31.823 -0.038 0.000 1.016 167 V HN 0.262 nan 8.190 nan 0.000 0.477 168 R N 0.519 120.987 120.500 -0.053 0.000 3.525 168 R HA -0.165 4.168 4.340 -0.012 0.000 0.276 168 R C 0.697 176.951 176.300 -0.076 0.000 1.116 168 R CA 0.377 56.432 56.100 -0.074 0.000 0.745 168 R CB -1.728 28.575 30.300 0.005 0.000 1.185 168 R HN 0.651 nan 8.270 nan 0.000 0.454 169 G N -0.235 108.531 108.800 -0.057 0.000 2.849 169 G HA2 0.566 4.519 3.960 -0.012 0.000 0.174 169 G HA3 0.566 4.519 3.960 -0.012 0.000 0.174 169 G C -0.603 174.261 174.900 -0.060 0.000 1.370 169 G CA -0.668 44.449 45.100 0.027 0.000 1.040 169 G HN 0.071 nan 8.290 nan 0.000 0.582 170 F N 1.404 121.302 119.950 -0.086 0.000 2.385 170 F HA 0.425 4.944 4.527 -0.013 0.000 0.360 170 F C 1.211 176.950 175.800 -0.103 0.000 1.122 170 F CA -1.121 56.837 58.000 -0.070 0.000 1.090 170 F CB 1.238 40.221 39.000 -0.029 0.000 1.150 170 F HN 0.376 nan 8.300 nan 0.000 0.472 171 S N 1.461 117.190 115.700 0.049 0.000 2.587 171 S HA 0.261 4.724 4.470 -0.012 0.000 0.260 171 S C 1.481 176.148 174.600 0.111 0.000 1.353 171 S CA -0.241 57.952 58.200 -0.012 0.000 0.995 171 S CB 0.972 64.193 63.200 0.034 0.000 0.912 171 S HN 0.806 nan 8.310 nan 0.000 0.568 172 G N 0.208 109.085 108.800 0.129 0.000 2.421 172 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.216 172 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.216 172 G C 1.167 176.250 174.900 0.306 0.000 1.171 172 G CA 0.997 46.291 45.100 0.323 0.000 0.775 172 G HN 0.829 nan 8.290 nan 0.000 0.543 173 Y N 1.166 121.536 120.300 0.117 0.000 2.114 173 Y HA -0.165 4.379 4.550 -0.010 0.000 0.282 173 Y C 2.495 178.435 175.900 0.068 0.000 1.165 173 Y CA 1.564 59.706 58.100 0.070 0.000 1.148 173 Y CB -0.709 37.739 38.460 -0.020 0.000 0.972 173 Y HN 0.145 nan 8.280 nan 0.000 0.504 174 L N -0.017 121.197 121.223 -0.015 0.000 2.043 174 L HA -0.253 4.080 4.340 -0.012 0.000 0.212 174 L C 2.428 179.329 176.870 0.052 0.000 1.075 174 L CA 2.093 56.886 54.840 -0.077 0.000 0.752 174 L CB -1.456 40.638 42.059 0.058 0.000 0.891 174 L HN 0.439 nan 8.230 nan 0.000 0.432 175 C N -0.172 119.232 119.300 0.174 0.000 2.413 175 C HA -0.160 4.292 4.460 -0.012 0.000 0.276 175 C C 2.594 177.688 174.990 0.173 0.000 1.248 175 C CA 1.140 60.283 59.018 0.208 0.000 1.742 175 C CB -1.025 26.872 27.740 0.262 0.000 2.017 175 C HN 0.608 nan 8.230 nan 0.000 0.481 176 E N 0.426 120.715 120.200 0.147 0.000 2.106 176 E HA -0.126 4.217 4.350 -0.012 0.000 0.192 176 E C 2.098 178.776 176.600 0.129 0.000 0.984 176 E CA 0.892 57.385 56.400 0.155 0.000 0.806 176 E CB -0.187 29.633 29.700 0.200 0.000 0.750 176 E HN 0.632 nan 8.360 nan 0.000 0.458 177 L N 0.724 121.941 121.223 -0.009 0.000 2.083 177 L HA -0.202 4.131 4.340 -0.012 0.000 0.209 177 L C 2.428 179.366 176.870 0.113 0.000 1.083 177 L CA 0.876 55.707 54.840 -0.016 0.000 0.752 177 L CB -0.369 41.501 42.059 -0.316 0.000 0.899 177 L HN 0.191 nan 8.230 nan 0.000 0.433 178 L N -0.752 120.560 121.223 0.148 0.000 2.093 178 L HA -0.206 4.127 4.340 -0.012 0.000 0.208 178 L C 2.513 179.605 176.870 0.370 0.000 1.085 178 L CA 0.766 55.786 54.840 0.301 0.000 0.755 178 L CB -0.329 41.973 42.059 0.404 0.000 0.904 178 L HN 0.237 nan 8.230 nan 0.000 0.435 179 I N -0.715 120.021 120.570 0.277 0.000 2.286 179 I HA -0.188 3.975 4.170 -0.012 0.000 0.245 179 I C 2.568 178.814 176.117 0.215 0.000 1.104 179 I CA 1.176 62.625 61.300 0.247 0.000 1.397 179 I CB -0.866 37.248 38.000 0.190 0.000 1.072 179 I HN 0.038 nan 8.210 nan 0.000 0.417 180 V N 0.601 120.640 119.914 0.208 0.000 2.407 180 V HA -0.300 3.813 4.120 -0.012 0.000 0.248 180 V C 2.378 178.570 176.094 0.163 0.000 1.055 180 V CA 1.788 64.195 62.300 0.179 0.000 1.049 180 V CB -0.733 31.247 31.823 0.261 0.000 0.662 180 V HN 0.240 nan 8.190 nan 0.000 0.455 181 F N -0.427 119.532 119.950 0.014 0.000 2.113 181 F HA -0.148 4.369 4.527 -0.015 0.000 0.297 181 F C 2.090 177.762 175.800 -0.212 0.000 1.103 181 F CA 1.743 59.650 58.000 -0.156 0.000 1.248 181 F CB -0.128 38.663 39.000 -0.349 0.000 0.999 181 F HN 0.174 nan 8.300 nan 0.000 0.475 182 Y N -0.598 119.883 120.300 0.302 0.000 2.510 182 Y HA 0.294 4.838 4.550 -0.010 0.000 0.273 182 Y C 2.070 178.017 175.900 0.079 0.000 1.119 182 Y CA 0.415 58.622 58.100 0.177 0.000 1.286 182 Y CB -0.054 38.541 38.460 0.225 0.000 1.061 182 Y HN 0.201 nan 8.280 nan 0.000 0.542 183 G N 0.045 108.969 108.800 0.206 0.000 2.241 183 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.244 183 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.244 183 G C 0.290 175.265 174.900 0.124 0.000 0.998 183 G CA 0.331 45.505 45.100 0.123 0.000 0.621 183 G HN 0.737 nan 8.290 nan 0.000 0.519 184 S N -1.744 114.052 115.700 0.159 0.000 2.615 184 S HA 0.586 5.049 4.470 -0.012 0.000 0.268 184 S C 0.324 175.011 174.600 0.145 0.000 1.146 184 S CA 0.311 58.596 58.200 0.141 0.000 0.818 184 S CB 0.687 63.951 63.200 0.106 0.000 1.111 184 S HN 1.333 nan 8.310 nan 0.000 0.465 185 F N 1.254 121.209 119.950 0.008 0.000 2.095 185 F HA -0.010 4.512 4.527 -0.009 0.000 0.298 185 F C 1.752 177.482 175.800 -0.116 0.000 1.104 185 F CA 1.981 59.950 58.000 -0.052 0.000 1.232 185 F CB -0.313 38.641 39.000 -0.077 0.000 0.987 185 F HN 0.573 nan 8.300 nan 0.000 0.475 186 L N 1.014 122.243 121.223 0.010 0.000 1.989 186 L HA -0.195 4.137 4.340 -0.012 0.000 0.211 186 L C 2.391 179.120 176.870 -0.235 0.000 1.071 186 L CA 1.940 56.709 54.840 -0.119 0.000 0.749 186 L CB -1.171 40.923 42.059 0.058 0.000 0.890 186 L HN 0.119 nan 8.230 nan 0.000 0.431 187 E N -0.764 119.365 120.200 -0.119 0.000 2.118 187 E HA -0.195 4.148 4.350 -0.012 0.000 0.195 187 E C 2.094 178.471 176.600 -0.373 0.000 0.992 187 E CA 1.738 58.061 56.400 -0.129 0.000 0.804 187 E CB -0.522 29.210 29.700 0.054 0.000 0.741 187 E HN 0.551 nan 8.360 nan 0.000 0.458 188 T N 0.927 115.260 114.554 -0.368 0.000 2.708 188 T HA -0.092 4.251 4.350 -0.012 0.000 0.266 188 T C 2.133 176.394 174.700 -0.730 0.000 1.037 188 T CA 1.254 63.011 62.100 -0.571 0.000 1.146 188 T CB -0.209 68.577 68.868 -0.136 0.000 0.865 188 T HN -0.018 nan 8.240 nan 0.000 0.435 189 V N 1.329 120.786 119.914 -0.761 0.000 2.358 189 V HA -0.146 3.967 4.120 -0.012 0.000 0.246 189 V C 2.462 178.178 176.094 -0.631 0.000 1.047 189 V CA 1.518 63.318 62.300 -0.834 0.000 1.035 189 V CB -0.456 30.748 31.823 -1.032 0.000 0.658 189 V HN 0.447 nan 8.190 nan 0.000 0.452 190 K N 0.166 120.278 120.400 -0.481 0.000 2.026 190 K HA -0.149 4.163 4.320 -0.012 0.000 0.208 190 K C 2.012 178.395 176.600 -0.363 0.000 1.048 190 K CA 1.660 57.743 56.287 -0.340 0.000 0.929 190 K CB -0.272 32.092 32.500 -0.226 0.000 0.713 190 K HN 0.489 nan 8.250 nan 0.000 0.439 191 N N 0.561 118.986 118.700 -0.459 0.000 2.300 191 N HA -0.074 4.659 4.740 -0.012 0.000 0.179 191 N C 1.726 176.901 175.510 -0.558 0.000 1.016 191 N CA 0.818 53.645 53.050 -0.371 0.000 0.876 191 N CB 0.014 38.298 38.487 -0.338 0.000 0.979 191 N HN 0.142 nan 8.380 nan 0.000 0.432 192 A N 1.808 123.993 122.820 -1.059 0.000 2.076 192 A HA -0.112 4.201 4.320 -0.012 0.000 0.220 192 A C 2.089 179.166 177.584 -0.845 0.000 1.160 192 A CA 0.904 51.845 52.037 -1.827 0.000 0.653 192 A CB -0.396 17.554 19.000 -1.750 0.000 0.801 192 A HN 0.244 nan 8.150 nan 0.000 0.455 193 R N -1.343 118.842 120.500 -0.526 0.000 2.241 193 R HA -0.026 4.307 4.340 -0.012 0.000 0.224 193 R C 1.503 177.738 176.300 -0.108 0.000 1.101 193 R CA 1.130 57.062 56.100 -0.280 0.000 0.995 193 R CB -0.099 30.059 30.300 -0.236 0.000 0.870 193 R HN 0.332 nan 8.270 nan 0.000 0.463 194 R N -1.322 119.148 120.500 -0.050 0.000 2.397 194 R HA 0.070 4.403 4.340 -0.012 0.000 0.241 194 R C -0.549 175.936 176.300 0.308 0.000 0.914 194 R CA -0.224 55.943 56.100 0.113 0.000 1.071 194 R CB 0.353 30.726 30.300 0.121 0.000 1.116 194 R HN 0.011 nan 8.270 nan 0.000 0.524 195 W N 1.175 122.542 121.300 0.112 0.000 2.158 195 W HA 0.163 4.817 4.660 -0.009 0.000 0.339 195 W C 0.991 177.594 176.519 0.140 0.000 1.294 195 W CA -0.389 57.065 57.345 0.182 0.000 1.231 195 W CB 0.243 29.846 29.460 0.238 0.000 1.143 195 W HN -0.030 nan 8.180 nan 0.000 0.571 196 T N -1.111 113.664 114.554 0.370 0.000 2.864 196 T HA 0.452 4.795 4.350 -0.012 0.000 0.289 196 T C 0.803 175.640 174.700 0.228 0.000 1.082 196 T CA -1.013 61.228 62.100 0.236 0.000 1.009 196 T CB 1.694 70.667 68.868 0.174 0.000 1.234 196 T HN 0.523 nan 8.240 nan 0.000 0.526 197 R N -0.144 120.451 120.500 0.159 0.000 2.323 197 R HA 0.180 4.513 4.340 -0.012 0.000 0.198 197 R C 0.915 177.315 176.300 0.166 0.000 0.988 197 R CA 0.042 56.231 56.100 0.148 0.000 1.041 197 R CB -0.058 30.298 30.300 0.094 0.000 0.926 197 R HN 0.281 nan 8.270 nan 0.000 0.476 198 R N 0.537 121.129 120.500 0.153 0.000 2.476 198 R HA 0.170 4.503 4.340 -0.012 0.000 0.276 198 R C -0.280 176.064 176.300 0.073 0.000 0.941 198 R CA 0.067 56.228 56.100 0.103 0.000 1.088 198 R CB 0.928 31.273 30.300 0.074 0.000 1.216 198 R HN 0.066 nan 8.270 nan 0.000 0.533 199 T N 1.376 116.002 114.554 0.119 0.000 2.916 199 T HA 0.212 4.555 4.350 -0.012 0.000 0.303 199 T C 0.027 174.582 174.700 -0.242 0.000 1.025 199 T CA 0.335 62.433 62.100 -0.004 0.000 1.142 199 T CB 1.483 70.388 68.868 0.061 0.000 0.947 199 T HN -0.230 nan 8.240 nan 0.000 0.544 200 V N 5.274 125.029 119.914 -0.264 0.000 2.483 200 V HA 0.451 4.564 4.120 -0.012 0.000 0.297 200 V C -0.207 175.657 176.094 -0.382 0.000 1.027 200 V CA -0.757 61.335 62.300 -0.348 0.000 0.855 200 V CB 1.556 33.218 31.823 -0.267 0.000 0.995 200 V HN 0.762 nan 8.190 nan 0.000 0.424 201 I N 3.889 124.145 120.570 -0.524 0.000 2.354 201 I HA 0.399 4.562 4.170 -0.012 0.000 0.286 201 I C -0.629 175.215 176.117 -0.455 0.000 1.007 201 I CA -0.213 60.726 61.300 -0.601 0.000 1.167 201 I CB 1.591 39.075 38.000 -0.860 0.000 1.320 201 I HN 0.507 nan 8.210 nan 0.000 0.458 202 D N 6.603 126.828 120.400 -0.292 0.000 2.473 202 D HA 0.204 4.837 4.640 -0.012 0.000 0.226 202 D C 0.944 177.257 176.300 0.021 0.000 1.089 202 D CA -0.389 53.523 54.000 -0.147 0.000 0.883 202 D CB 1.631 42.371 40.800 -0.100 0.000 1.029 202 D HN 0.265 nan 8.370 nan 0.000 0.517 203 V N 3.723 123.624 119.914 -0.022 0.000 2.255 203 V HA -0.259 3.854 4.120 -0.012 0.000 0.247 203 V C 2.580 178.815 176.094 0.235 0.000 1.051 203 V CA 2.128 64.549 62.300 0.202 0.000 1.018 203 V CB -1.028 30.796 31.823 0.003 0.000 0.641 203 V HN 0.612 nan 8.190 nan 0.000 0.445 204 A N -0.502 122.384 122.820 0.110 0.000 2.019 204 A HA -0.189 4.124 4.320 -0.012 0.000 0.219 204 A C 2.218 179.879 177.584 0.128 0.000 1.164 204 A CA 1.809 53.948 52.037 0.169 0.000 0.644 204 A CB -0.393 18.656 19.000 0.082 0.000 0.805 204 A HN 0.598 nan 8.150 nan 0.000 0.449 205 K N -1.455 119.000 120.400 0.092 0.000 2.374 205 K HA 0.232 4.545 4.320 -0.012 0.000 0.196 205 K C 0.861 177.508 176.600 0.078 0.000 1.023 205 K CA 0.382 56.709 56.287 0.066 0.000 1.103 205 K CB 0.116 32.634 32.500 0.029 0.000 0.848 205 K HN 0.551 nan 8.250 nan 0.000 0.528 206 G N 2.968 111.848 108.800 0.132 0.000 2.356 206 G HA2 -0.308 3.645 3.960 -0.012 0.000 0.296 206 G HA3 -0.308 3.645 3.960 -0.012 0.000 0.296 206 G C -0.322 174.629 174.900 0.086 0.000 1.022 206 G CA 0.844 45.959 45.100 0.024 0.000 0.961 206 G HN 0.466 nan 8.290 nan 0.000 0.510 207 E N -1.241 119.121 120.200 0.270 0.000 2.343 207 E HA 0.682 5.024 4.350 -0.012 0.000 0.270 207 E C -0.903 175.830 176.600 0.222 0.000 0.895 207 E CA -0.981 55.540 56.400 0.203 0.000 0.767 207 E CB 2.355 32.101 29.700 0.077 0.000 1.248 207 E HN 0.191 nan 8.360 nan 0.000 0.440 208 V N 3.598 123.608 119.914 0.160 0.000 2.531 208 V HA 0.583 4.696 4.120 -0.012 0.000 0.301 208 V C -0.388 175.722 176.094 0.026 0.000 1.034 208 V CA -0.598 61.742 62.300 0.066 0.000 0.865 208 V CB 1.509 33.430 31.823 0.163 0.000 0.995 208 V HN 0.751 nan 8.190 nan 0.000 0.424 209 R N 2.832 123.309 120.500 -0.038 0.000 2.846 209 R HA 0.699 5.031 4.340 -0.012 0.000 0.263 209 R C -1.119 175.157 176.300 -0.041 0.000 1.080 209 R CA -1.130 54.952 56.100 -0.031 0.000 0.961 209 R CB 1.642 31.912 30.300 -0.051 0.000 1.231 209 R HN 0.336 nan 8.270 nan 0.000 0.465 210 K N 0.594 120.980 120.400 -0.023 0.000 2.211 210 K HA 0.437 4.750 4.320 -0.012 0.000 0.275 210 K C -0.747 175.832 176.600 -0.034 0.000 1.024 210 K CA -0.174 56.106 56.287 -0.011 0.000 0.887 210 K CB 1.501 34.008 32.500 0.012 0.000 1.084 210 K HN 0.808 nan 8.250 nan 0.000 0.463 211 G N 2.479 111.257 108.800 -0.035 0.000 3.212 211 G HA2 0.220 4.173 3.960 -0.012 0.000 0.188 211 G HA3 0.220 4.173 3.960 -0.012 0.000 0.188 211 G C -0.100 174.798 174.900 -0.003 0.000 1.254 211 G CA -0.250 44.823 45.100 -0.046 0.000 0.957 211 G HN 0.623 nan 8.290 nan 0.000 0.596 212 E N -0.337 119.870 120.200 0.011 0.000 2.476 212 E HA 0.198 4.541 4.350 -0.012 0.000 0.199 212 E C -0.039 176.599 176.600 0.062 0.000 1.021 212 E CA 0.308 56.729 56.400 0.035 0.000 0.907 212 E CB 0.393 30.112 29.700 0.032 0.000 0.974 212 E HN 0.602 nan 8.360 nan 0.000 0.489 213 E N -0.964 119.286 120.200 0.083 0.000 2.429 213 E HA 0.170 4.513 4.350 -0.012 0.000 0.280 213 E C -1.062 175.622 176.600 0.140 0.000 1.068 213 E CA -0.959 55.510 56.400 0.114 0.000 0.837 213 E CB 0.406 30.172 29.700 0.110 0.000 1.357 213 E HN -0.132 nan 8.360 nan 0.000 0.455 214 F N 1.896 121.842 119.950 -0.006 0.000 2.541 214 F HA 0.427 4.945 4.527 -0.015 0.000 0.378 214 F C -1.065 174.721 175.800 -0.023 0.000 1.068 214 F CA 0.073 58.038 58.000 -0.058 0.000 1.199 214 F CB 0.191 39.123 39.000 -0.114 0.000 1.091 214 F HN 0.435 nan 8.300 nan 0.000 0.555 215 F N 6.255 125.769 119.950 -0.726 0.000 2.585 215 F HA 0.523 5.042 4.527 -0.013 0.000 0.319 215 F C -1.636 173.752 175.800 -0.687 0.000 1.165 215 F CA -0.982 56.694 58.000 -0.541 0.000 0.949 215 F CB 1.354 40.171 39.000 -0.305 0.000 1.218 215 F HN 0.056 nan 8.300 nan 0.000 0.453 216 V N 7.251 127.043 119.914 -0.203 0.000 2.293 216 V HA 0.216 4.329 4.120 -0.012 0.000 0.275 216 V C -0.152 175.947 176.094 0.008 0.000 1.021 216 V CA -0.822 61.322 62.300 -0.259 0.000 0.815 216 V CB 1.112 32.709 31.823 -0.377 0.000 1.025 216 V HN 0.577 nan 8.190 nan 0.000 0.448 217 V N 3.195 123.163 119.914 0.089 0.000 2.637 217 V HA 0.316 4.429 4.120 -0.012 0.000 0.296 217 V C 0.335 176.397 176.094 -0.054 0.000 1.046 217 V CA -0.049 62.339 62.300 0.146 0.000 1.066 217 V CB 1.446 33.239 31.823 -0.050 0.000 0.968 217 V HN 0.839 nan 8.190 nan 0.000 0.483 218 D N 6.607 126.999 120.400 -0.012 0.000 2.383 218 D HA 0.265 4.898 4.640 -0.012 0.000 0.252 218 D C -1.728 174.470 176.300 -0.169 0.000 1.166 218 D CA -1.809 52.144 54.000 -0.078 0.000 0.879 218 D CB 1.961 42.800 40.800 0.065 0.000 1.164 218 D HN 0.467 nan 8.370 nan 0.000 0.462 219 P HA -0.101 nan 4.420 nan 0.000 0.220 219 P C 1.244 178.361 177.300 -0.305 0.000 1.148 219 P CA 0.464 63.231 63.100 -0.555 0.000 0.803 219 P CB 0.403 31.141 31.700 -1.603 0.000 0.782 220 V N -1.381 118.433 119.914 -0.166 0.000 3.235 220 V HA 0.047 4.160 4.120 -0.012 0.000 0.259 220 V C 0.599 176.662 176.094 -0.052 0.000 1.133 220 V CA 0.982 63.260 62.300 -0.037 0.000 1.128 220 V CB -0.557 31.341 31.823 0.124 0.000 0.757 220 V HN 0.128 nan 8.190 nan 0.000 0.469 221 D N -0.817 119.567 120.400 -0.025 0.000 2.861 221 D HA 0.150 4.783 4.640 -0.012 0.000 0.216 221 D C 0.677 176.976 176.300 -0.002 0.000 1.323 221 D CA -0.283 53.707 54.000 -0.017 0.000 0.917 221 D CB 1.713 42.514 40.800 0.002 0.000 1.582 221 D HN -0.099 nan 8.370 nan 0.000 0.576 222 E N 1.848 122.038 120.200 -0.016 0.000 2.204 222 E HA -0.084 4.259 4.350 -0.012 0.000 0.194 222 E C 1.035 177.655 176.600 0.034 0.000 0.989 222 E CA 0.699 57.087 56.400 -0.021 0.000 0.824 222 E CB 0.387 30.054 29.700 -0.055 0.000 0.756 222 E HN 0.389 nan 8.360 nan 0.000 0.477 223 K N 0.641 121.077 120.400 0.060 0.000 2.365 223 K HA 0.047 4.360 4.320 -0.012 0.000 0.197 223 K C 1.047 177.779 176.600 0.221 0.000 1.042 223 K CA 0.042 56.398 56.287 0.114 0.000 0.987 223 K CB 0.137 32.672 32.500 0.057 0.000 0.779 223 K HN -0.041 nan 8.250 nan 0.000 0.484 224 R N 2.087 122.686 120.500 0.165 0.000 2.357 224 R HA 0.096 4.429 4.340 -0.012 0.000 0.296 224 R C -0.345 175.961 176.300 0.010 0.000 1.052 224 R CA -0.262 55.887 56.100 0.081 0.000 0.988 224 R CB 0.508 30.846 30.300 0.062 0.000 1.025 224 R HN -0.141 nan 8.270 nan 0.000 0.469 225 N N 3.428 121.884 118.700 -0.406 0.000 2.457 225 N HA 0.060 4.793 4.740 -0.012 0.000 0.250 225 N C 0.444 175.712 175.510 -0.402 0.000 0.982 225 N CA -0.276 52.235 53.050 -0.898 0.000 0.941 225 N CB 1.623 39.134 38.487 -1.627 0.000 1.120 225 N HN 0.378 nan 8.380 nan 0.000 0.505 226 V N 2.880 122.640 119.914 -0.256 0.000 2.515 226 V HA -0.102 4.011 4.120 -0.012 0.000 0.250 226 V C 1.734 177.727 176.094 -0.170 0.000 1.058 226 V CA 2.059 64.272 62.300 -0.145 0.000 1.064 226 V CB -0.734 30.991 31.823 -0.164 0.000 0.675 226 V HN 0.795 nan 8.190 nan 0.000 0.461 227 A N -0.523 122.156 122.820 -0.235 0.000 2.411 227 A HA 0.556 4.869 4.320 -0.012 0.000 0.251 227 A C 2.104 179.569 177.584 -0.198 0.000 1.317 227 A CA 0.724 52.650 52.037 -0.184 0.000 0.904 227 A CB -0.352 18.613 19.000 -0.058 0.000 0.993 227 A HN 0.441 nan 8.150 nan 0.000 0.504 228 A N 0.990 123.660 122.820 -0.251 0.000 1.927 228 A HA -0.246 4.067 4.320 -0.012 0.000 0.220 228 A C 1.726 179.215 177.584 -0.158 0.000 1.185 228 A CA 2.091 53.989 52.037 -0.232 0.000 0.639 228 A CB -0.428 18.439 19.000 -0.222 0.000 0.820 228 A HN 0.530 nan 8.150 nan 0.000 0.451 229 N N -1.046 117.552 118.700 -0.170 0.000 2.276 229 N HA 0.155 4.887 4.740 -0.012 0.000 0.212 229 N C -0.279 175.125 175.510 -0.176 0.000 1.127 229 N CA -0.268 52.676 53.050 -0.176 0.000 0.834 229 N CB -0.293 38.027 38.487 -0.279 0.000 1.014 229 N HN 0.365 nan 8.380 nan 0.000 0.491 230 L N 1.422 122.527 121.223 -0.197 0.000 2.315 230 L HA 0.350 4.683 4.340 -0.012 0.000 0.283 230 L C 0.408 177.181 176.870 -0.163 0.000 1.089 230 L CA -0.414 54.271 54.840 -0.259 0.000 0.833 230 L CB 0.294 42.078 42.059 -0.459 0.000 1.170 230 L HN 0.151 nan 8.230 nan 0.000 0.442 231 S N 4.394 120.033 115.700 -0.103 0.000 2.584 231 S HA 0.067 4.530 4.470 -0.012 0.000 0.270 231 S C 1.165 175.733 174.600 -0.054 0.000 1.346 231 S CA -0.078 58.096 58.200 -0.042 0.000 1.018 231 S CB 0.655 63.858 63.200 0.004 0.000 0.899 231 S HN 0.832 nan 8.310 nan 0.000 0.542 232 L N 1.286 122.495 121.223 -0.023 0.000 2.012 232 L HA -0.076 4.257 4.340 -0.012 0.000 0.210 232 L C 1.779 178.644 176.870 -0.009 0.000 1.073 232 L CA 2.162 56.991 54.840 -0.018 0.000 0.748 232 L CB -1.279 40.784 42.059 0.006 0.000 0.891 232 L HN 0.778 nan 8.230 nan 0.000 0.431 233 D N -0.547 119.855 120.400 0.004 0.000 2.178 233 D HA -0.160 4.472 4.640 -0.012 0.000 0.202 233 D C 1.954 178.276 176.300 0.037 0.000 0.974 233 D CA 1.384 55.394 54.000 0.016 0.000 0.841 233 D CB -0.277 40.527 40.800 0.008 0.000 0.953 233 D HN 0.598 nan 8.370 nan 0.000 0.478 234 N N -0.064 118.655 118.700 0.032 0.000 2.270 234 N HA -0.088 4.645 4.740 -0.012 0.000 0.181 234 N C 1.780 177.369 175.510 0.132 0.000 1.016 234 N CA 0.022 53.120 53.050 0.080 0.000 0.870 234 N CB 0.128 38.645 38.487 0.050 0.000 0.979 234 N HN 0.015 nan 8.380 nan 0.000 0.431 235 L N 1.349 122.583 121.223 0.017 0.000 2.017 235 L HA -0.039 4.293 4.340 -0.012 0.000 0.208 235 L C 2.169 179.139 176.870 0.167 0.000 1.073 235 L CA 1.517 56.361 54.840 0.006 0.000 0.745 235 L CB -0.798 41.127 42.059 -0.224 0.000 0.894 235 L HN 0.037 nan 8.230 nan 0.000 0.432 236 A N -0.092 122.790 122.820 0.103 0.000 1.883 236 A HA -0.236 4.077 4.320 -0.012 0.000 0.217 236 A C 2.392 180.072 177.584 0.160 0.000 1.186 236 A CA 1.961 54.068 52.037 0.117 0.000 0.624 236 A CB -0.632 18.406 19.000 0.063 0.000 0.822 236 A HN 0.552 nan 8.150 nan 0.000 0.444 237 R N -2.035 118.561 120.500 0.159 0.000 2.105 237 R HA -0.152 4.181 4.340 -0.012 0.000 0.239 237 R C 2.009 178.458 176.300 0.249 0.000 1.135 237 R CA 1.596 57.800 56.100 0.173 0.000 0.967 237 R CB -0.564 29.819 30.300 0.139 0.000 0.861 237 R HN 0.593 nan 8.270 nan 0.000 0.442 238 F N 1.371 121.420 119.950 0.164 0.000 2.102 238 F HA -0.179 4.343 4.527 -0.008 0.000 0.298 238 F C 2.142 178.003 175.800 0.100 0.000 1.105 238 F CA 1.177 59.276 58.000 0.165 0.000 1.239 238 F CB -0.421 38.770 39.000 0.318 0.000 0.991 238 F HN -0.300 nan 8.300 nan 0.000 0.474 239 V N 0.382 120.337 119.914 0.070 0.000 2.332 239 V HA -0.360 3.752 4.120 -0.012 0.000 0.248 239 V C 2.622 178.656 176.094 -0.101 0.000 1.055 239 V CA 2.413 64.656 62.300 -0.095 0.000 1.038 239 V CB -1.072 30.802 31.823 0.086 0.000 0.651 239 V HN 0.519 nan 8.190 nan 0.000 0.450 240 H N -0.378 118.661 119.070 -0.052 0.000 2.357 240 H HA -0.087 4.463 4.556 -0.009 0.000 0.301 240 H C 2.333 177.645 175.328 -0.027 0.000 1.082 240 H CA 1.801 57.833 56.048 -0.027 0.000 1.342 240 H CB 0.038 29.807 29.762 0.013 0.000 1.389 240 H HN 0.331 nan 8.280 nan 0.000 0.511 241 L N -0.149 121.086 121.223 0.021 0.000 2.079 241 L HA -0.250 4.082 4.340 -0.012 0.000 0.210 241 L C 3.042 179.905 176.870 -0.011 0.000 1.081 241 L CA 1.182 56.056 54.840 0.056 0.000 0.752 241 L CB -0.324 41.777 42.059 0.071 0.000 0.896 241 L HN 0.394 nan 8.230 nan 0.000 0.433 242 C N -0.681 118.451 119.300 -0.279 0.000 2.446 242 C HA -0.108 4.345 4.460 -0.012 0.000 0.277 242 C C 2.846 177.690 174.990 -0.242 0.000 1.275 242 C CA 0.377 59.172 59.018 -0.372 0.000 1.727 242 C CB -0.901 26.415 27.740 -0.706 0.000 2.010 242 C HN 0.448 nan 8.230 nan 0.000 0.486 243 R N 0.979 121.327 120.500 -0.252 0.000 2.083 243 R HA -0.161 4.172 4.340 -0.012 0.000 0.237 243 R C 2.102 178.293 176.300 -0.183 0.000 1.137 243 R CA 1.621 57.591 56.100 -0.216 0.000 0.951 243 R CB -0.383 29.782 30.300 -0.225 0.000 0.851 243 R HN 0.655 nan 8.270 nan 0.000 0.434 244 E N -0.235 119.858 120.200 -0.179 0.000 2.110 244 E HA -0.209 4.134 4.350 -0.012 0.000 0.193 244 E C 1.725 178.298 176.600 -0.045 0.000 0.988 244 E CA 1.081 57.446 56.400 -0.057 0.000 0.804 244 E CB -0.154 29.587 29.700 0.069 0.000 0.745 244 E HN 0.236 nan 8.360 nan 0.000 0.458 245 F N 1.061 120.810 119.950 -0.336 0.000 2.146 245 F HA -0.166 4.353 4.527 -0.013 0.000 0.298 245 F C 2.127 177.704 175.800 -0.372 0.000 1.096 245 F CA 1.194 58.782 58.000 -0.687 0.000 1.275 245 F CB 0.030 38.595 39.000 -0.726 0.000 1.008 245 F HN -0.059 nan 8.300 nan 0.000 0.480 246 M N -0.107 119.325 119.600 -0.282 0.000 2.374 246 M HA -0.139 4.334 4.480 -0.012 0.000 0.264 246 M C 1.959 178.099 176.300 -0.266 0.000 1.067 246 M CA 1.229 56.353 55.300 -0.293 0.000 1.103 246 M CB -1.150 31.344 32.600 -0.177 0.000 1.402 246 M HN 0.335 nan 8.290 nan 0.000 0.444 247 E N -0.130 119.940 120.200 -0.217 0.000 2.442 247 E HA 0.149 4.492 4.350 -0.012 0.000 0.195 247 E C -0.103 176.409 176.600 -0.146 0.000 1.030 247 E CA 0.278 56.587 56.400 -0.151 0.000 0.869 247 E CB 0.432 30.069 29.700 -0.104 0.000 0.857 247 E HN 0.319 nan 8.360 nan 0.000 0.505 248 A N 1.415 124.110 122.820 -0.208 0.000 3.208 248 A HA 0.280 4.593 4.320 -0.012 0.000 0.252 248 A C -2.805 174.633 177.584 -0.243 0.000 1.225 248 A CA -0.979 50.969 52.037 -0.149 0.000 0.980 248 A CB 0.117 19.107 19.000 -0.017 0.000 1.414 248 A HN -0.011 nan 8.150 nan 0.000 0.721 249 P HA 0.226 nan 4.420 nan 0.000 0.263 249 P C 0.081 177.299 177.300 -0.135 0.000 1.175 249 P CA 0.902 63.535 63.100 -0.778 0.000 0.761 249 P CB 0.820 32.110 31.700 -0.683 0.000 0.794 250 S N 2.428 118.260 115.700 0.220 0.000 2.535 250 S HA 0.222 4.684 4.470 -0.012 0.000 0.272 250 S C 0.198 175.184 174.600 0.643 0.000 1.149 250 S CA -0.651 57.807 58.200 0.430 0.000 0.888 250 S CB 0.616 64.099 63.200 0.471 0.000 1.110 250 S HN 0.237 nan 8.310 nan 0.000 0.463 251 L N 5.213 126.679 121.223 0.404 0.000 2.450 251 L HA 0.263 4.595 4.340 -0.012 0.000 0.224 251 L C 2.066 179.191 176.870 0.425 0.000 1.149 251 L CA 2.435 57.516 54.840 0.403 0.000 0.816 251 L CB -0.855 41.313 42.059 0.182 0.000 0.932 251 L HN 0.937 nan 8.230 nan 0.000 0.449 252 G N -0.987 108.007 108.800 0.323 0.000 2.432 252 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.219 252 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.219 252 G C 1.270 176.192 174.900 0.037 0.000 1.135 252 G CA 0.695 45.858 45.100 0.105 0.000 0.767 252 G HN 0.442 nan 8.290 nan 0.000 0.550 253 F N -0.321 119.697 119.950 0.112 0.000 2.583 253 F HA 0.169 4.692 4.527 -0.007 0.000 0.297 253 F C 1.417 176.944 175.800 -0.455 0.000 1.131 253 F CA 0.447 58.328 58.000 -0.198 0.000 1.467 253 F CB -0.133 38.798 39.000 -0.115 0.000 1.097 253 F HN 0.105 nan 8.300 nan 0.000 0.586 254 F N -0.663 119.372 119.950 0.143 0.000 2.682 254 F HA 0.231 4.749 4.527 -0.014 0.000 0.308 254 F C 0.562 176.368 175.800 0.009 0.000 1.093 254 F CA -0.410 57.627 58.000 0.061 0.000 1.244 254 F CB -0.037 39.000 39.000 0.062 0.000 1.052 254 F HN -0.379 nan 8.300 nan 0.000 0.573 255 K N 1.904 122.385 120.400 0.135 0.000 2.240 255 K HA 0.352 4.665 4.320 -0.012 0.000 0.271 255 K C -2.604 173.997 176.600 0.001 0.000 1.018 255 K CA -1.895 54.431 56.287 0.066 0.000 0.874 255 K CB 1.037 33.564 32.500 0.045 0.000 1.098 255 K HN -0.224 nan 8.250 nan 0.000 0.458 256 P HA -0.063 nan 4.420 nan 0.000 0.265 256 P C -0.959 176.344 177.300 0.005 0.000 1.187 256 P CA 0.071 63.180 63.100 0.014 0.000 0.766 256 P CB 0.425 32.156 31.700 0.052 0.000 0.820 257 K N 1.943 122.329 120.400 -0.023 0.000 2.270 257 K HA 0.180 4.493 4.320 -0.012 0.000 0.276 257 K C 0.175 176.821 176.600 0.076 0.000 1.023 257 K CA -0.015 56.247 56.287 -0.043 0.000 0.955 257 K CB -0.012 32.438 32.500 -0.085 0.000 0.975 257 K HN 0.496 nan 8.250 nan 0.000 0.471 258 H N 2.794 121.849 119.070 -0.024 0.000 2.886 258 H HA -0.020 4.530 4.556 -0.011 0.000 0.329 258 H C -1.349 173.968 175.328 -0.018 0.000 1.044 258 H CA -1.596 54.443 56.048 -0.015 0.000 1.456 258 H CB 0.601 30.355 29.762 -0.014 0.000 1.464 258 H HN 0.511 nan 8.280 nan 0.000 0.573 259 P HA -0.198 nan 4.420 nan 0.000 0.219 259 P C 0.097 177.418 177.300 0.034 0.000 1.145 259 P CA 0.659 63.784 63.100 0.042 0.000 0.813 259 P CB 0.157 31.868 31.700 0.017 0.000 0.771 260 L N -0.337 120.919 121.223 0.056 0.000 3.887 260 L HA -0.211 4.122 4.340 -0.012 0.000 0.546 260 L C -0.225 176.651 176.870 0.010 0.000 1.196 260 L CA 0.554 55.417 54.840 0.037 0.000 0.777 260 L CB -1.947 40.132 42.059 0.034 0.000 1.346 260 L HN 0.196 nan 8.230 nan 0.000 0.810 261 E N 1.883 122.086 120.200 0.004 0.000 2.392 261 E HA 0.407 4.749 4.350 -0.012 0.000 0.264 261 E C 0.462 177.056 176.600 -0.010 0.000 1.024 261 E CA 0.007 56.404 56.400 -0.005 0.000 0.903 261 E CB 1.252 30.948 29.700 -0.007 0.000 0.963 261 E HN 0.533 nan 8.360 nan 0.000 0.432 262 I N 1.706 122.265 120.570 -0.017 0.000 2.797 262 I HA 0.141 4.304 4.170 -0.012 0.000 0.307 262 I C -0.362 175.736 176.117 -0.032 0.000 1.033 262 I CA -0.913 60.371 61.300 -0.027 0.000 1.071 262 I CB 1.260 39.237 38.000 -0.038 0.000 1.255 262 I HN 0.529 nan 8.210 nan 0.000 0.445 263 E N 7.628 127.805 120.200 -0.039 0.000 2.289 263 E HA 0.188 4.531 4.350 -0.012 0.000 0.278 263 E C -2.336 174.222 176.600 -0.071 0.000 1.032 263 E CA -1.756 54.620 56.400 -0.041 0.000 0.854 263 E CB 0.978 30.657 29.700 -0.036 0.000 1.046 263 E HN 0.402 nan 8.360 nan 0.000 0.409 264 P HA -0.251 nan 4.420 nan 0.000 0.216 264 P C 1.199 178.373 177.300 -0.209 0.000 1.150 264 P CA 1.469 64.505 63.100 -0.107 0.000 0.843 264 P CB 0.393 32.103 31.700 0.016 0.000 0.787 265 E N 0.642 120.770 120.200 -0.119 0.000 2.085 265 E HA -0.214 4.129 4.350 -0.012 0.000 0.194 265 E C 2.388 178.892 176.600 -0.160 0.000 0.994 265 E CA 1.312 57.640 56.400 -0.120 0.000 0.801 265 E CB -0.778 28.887 29.700 -0.059 0.000 0.743 265 E HN 0.048 nan 8.360 nan 0.000 0.453 266 R N -0.242 120.175 120.500 -0.139 0.000 2.092 266 R HA -0.118 4.215 4.340 -0.012 0.000 0.231 266 R C 2.320 178.507 176.300 -0.189 0.000 1.119 266 R CA 1.310 57.334 56.100 -0.128 0.000 0.970 266 R CB -0.421 29.828 30.300 -0.084 0.000 0.864 266 R HN 0.340 nan 8.270 nan 0.000 0.440 267 L N 1.540 122.598 121.223 -0.275 0.000 2.083 267 L HA -0.153 4.180 4.340 -0.012 0.000 0.209 267 L C 2.587 179.112 176.870 -0.575 0.000 1.083 267 L CA 1.724 56.338 54.840 -0.378 0.000 0.752 267 L CB -0.552 41.249 42.059 -0.429 0.000 0.899 267 L HN 0.116 nan 8.230 nan 0.000 0.433 268 R N -0.430 119.614 120.500 -0.759 0.000 2.073 268 R HA -0.188 4.145 4.340 -0.012 0.000 0.234 268 R C 2.304 178.474 176.300 -0.217 0.000 1.134 268 R CA 1.751 57.478 56.100 -0.622 0.000 0.952 268 R CB -0.144 29.941 30.300 -0.357 0.000 0.850 268 R HN 0.358 nan 8.270 nan 0.000 0.433 269 K N 0.202 120.503 120.400 -0.166 0.000 2.057 269 K HA -0.134 4.179 4.320 -0.012 0.000 0.207 269 K C 2.167 178.731 176.600 -0.060 0.000 1.049 269 K CA 1.669 57.908 56.287 -0.080 0.000 0.931 269 K CB -0.186 32.273 32.500 -0.068 0.000 0.714 269 K HN 0.261 nan 8.250 nan 0.000 0.440 270 I N 0.727 121.247 120.570 -0.083 0.000 2.226 270 I HA -0.267 3.896 4.170 -0.012 0.000 0.245 270 I C 2.192 178.299 176.117 -0.017 0.000 1.100 270 I CA 1.027 62.298 61.300 -0.049 0.000 1.374 270 I CB -0.203 37.761 38.000 -0.060 0.000 1.057 270 I HN -0.072 nan 8.210 nan 0.000 0.413 271 V N 0.523 120.428 119.914 -0.015 0.000 2.626 271 V HA -0.267 3.846 4.120 -0.012 0.000 0.252 271 V C 2.401 178.534 176.094 0.066 0.000 1.067 271 V CA 1.820 64.156 62.300 0.060 0.000 1.081 271 V CB -0.580 31.340 31.823 0.161 0.000 0.686 271 V HN 0.470 nan 8.190 nan 0.000 0.468 272 E N 0.179 120.404 120.200 0.041 0.000 2.046 272 E HA -0.221 4.122 4.350 -0.012 0.000 0.190 272 E C 2.199 178.819 176.600 0.033 0.000 0.982 272 E CA 1.264 57.690 56.400 0.044 0.000 0.800 272 E CB -0.013 29.704 29.700 0.028 0.000 0.756 272 E HN 0.698 nan 8.360 nan 0.000 0.449 273 E N 0.159 120.370 120.200 0.018 0.000 2.085 273 E HA -0.192 4.151 4.350 -0.012 0.000 0.194 273 E C 2.204 178.818 176.600 0.024 0.000 0.994 273 E CA 0.984 57.393 56.400 0.015 0.000 0.801 273 E CB -0.027 29.676 29.700 0.004 0.000 0.743 273 E HN 0.196 nan 8.360 nan 0.000 0.453 274 R N -0.455 120.063 120.500 0.030 0.000 2.148 274 R HA -0.015 4.318 4.340 -0.012 0.000 0.223 274 R C 1.547 177.875 176.300 0.047 0.000 1.088 274 R CA 0.667 56.790 56.100 0.038 0.000 0.985 274 R CB -0.124 30.202 30.300 0.043 0.000 0.880 274 R HN 0.276 nan 8.270 nan 0.000 0.451 275 G N 1.733 110.565 108.800 0.053 0.000 2.203 275 G HA2 -0.327 3.626 3.960 -0.012 0.000 0.263 275 G HA3 -0.327 3.626 3.960 -0.012 0.000 0.263 275 G C 0.328 175.271 174.900 0.072 0.000 1.012 275 G CA 0.871 46.006 45.100 0.059 0.000 0.749 275 G HN 0.519 nan 8.290 nan 0.000 0.512 276 T N -2.704 111.899 114.554 0.082 0.000 2.897 276 T HA 0.800 5.143 4.350 -0.012 0.000 0.278 276 T C 0.314 175.085 174.700 0.118 0.000 0.981 276 T CA 0.165 62.322 62.100 0.096 0.000 0.973 276 T CB 2.202 71.125 68.868 0.091 0.000 1.092 276 T HN 1.642 nan 8.240 nan 0.000 0.543 277 A N 1.070 123.975 122.820 0.141 0.000 2.249 277 A HA 0.652 4.965 4.320 -0.012 0.000 0.314 277 A C -0.466 177.253 177.584 0.225 0.000 1.290 277 A CA -0.710 51.443 52.037 0.192 0.000 0.893 277 A CB 0.148 19.273 19.000 0.207 0.000 1.165 277 A HN 0.768 nan 8.150 nan 0.000 0.530 278 V N 3.796 123.839 119.914 0.214 0.000 2.495 278 V HA 0.797 4.910 4.120 -0.012 0.000 0.298 278 V C -0.502 175.719 176.094 0.211 0.000 1.031 278 V CA -0.298 62.077 62.300 0.124 0.000 0.871 278 V CB 0.759 32.653 31.823 0.119 0.000 0.988 278 V HN 0.968 nan 8.190 nan 0.000 0.432 279 F N 2.049 122.052 119.950 0.088 0.000 2.877 279 F HA 0.991 5.511 4.527 -0.011 0.000 0.319 279 F C -0.653 175.240 175.800 0.155 0.000 1.174 279 F CA -1.065 56.978 58.000 0.072 0.000 0.903 279 F CB 1.394 40.432 39.000 0.062 0.000 1.357 279 F HN 0.694 nan 8.300 nan 0.000 0.472 280 A N 0.590 123.672 122.820 0.437 0.000 2.549 280 A HA 0.728 5.041 4.320 -0.012 0.000 0.297 280 A C -2.063 175.791 177.584 0.449 0.000 1.061 280 A CA -0.862 51.389 52.037 0.357 0.000 0.690 280 A CB 1.618 20.754 19.000 0.226 0.000 1.287 280 A HN 0.992 nan 8.150 nan 0.000 0.402 281 V N 2.166 122.351 119.914 0.451 0.000 2.383 281 V HA 0.455 4.568 4.120 -0.012 0.000 0.275 281 V C 0.236 176.534 176.094 0.339 0.000 1.036 281 V CA -0.291 62.251 62.300 0.405 0.000 0.889 281 V CB 1.160 33.215 31.823 0.387 0.000 0.985 281 V HN 0.850 nan 8.190 nan 0.000 0.459 282 K N 5.967 126.502 120.400 0.225 0.000 2.292 282 K HA 0.740 5.053 4.320 -0.012 0.000 0.257 282 K C -1.181 175.440 176.600 0.035 0.000 0.940 282 K CA -0.470 55.787 56.287 -0.049 0.000 0.811 282 K CB 1.437 33.834 32.500 -0.173 0.000 1.120 282 K HN 0.585 nan 8.250 nan 0.000 0.428 283 F N -0.509 119.363 119.950 -0.130 0.000 2.754 283 F HA 0.549 5.069 4.527 -0.012 0.000 0.320 283 F C -0.958 174.991 175.800 0.249 0.000 1.156 283 F CA -1.542 56.441 58.000 -0.029 0.000 0.950 283 F CB 0.890 39.854 39.000 -0.059 0.000 1.388 283 F HN 0.218 nan 8.300 nan 0.000 0.485 284 R N 1.394 122.154 120.500 0.434 0.000 2.308 284 R HA 0.259 4.592 4.340 -0.012 0.000 0.305 284 R C -0.472 175.850 176.300 0.037 0.000 1.053 284 R CA -0.898 55.309 56.100 0.178 0.000 0.957 284 R CB 1.265 31.671 30.300 0.176 0.000 1.022 284 R HN 0.627 nan 8.270 nan 0.000 0.461 285 K N 4.800 125.116 120.400 -0.140 0.000 2.436 285 K HA 0.087 4.400 4.320 -0.012 0.000 0.282 285 K C -2.118 174.467 176.600 -0.024 0.000 1.044 285 K CA -1.199 55.023 56.287 -0.109 0.000 1.028 285 K CB 0.454 32.866 32.500 -0.146 0.000 0.919 285 K HN 0.215 nan 8.250 nan 0.000 0.474 286 P HA -0.006 nan 4.420 nan 0.000 0.269 286 P C -1.025 176.271 177.300 -0.007 0.000 1.215 286 P CA -0.160 62.954 63.100 0.023 0.000 0.780 286 P CB 0.494 32.216 31.700 0.037 0.000 0.898 287 D N 2.385 122.777 120.400 -0.013 0.000 2.558 287 D HA 0.203 4.836 4.640 -0.012 0.000 0.221 287 D C -0.244 176.048 176.300 -0.013 0.000 1.143 287 D CA -0.038 53.951 54.000 -0.019 0.000 1.010 287 D CB -1.006 39.779 40.800 -0.027 0.000 1.068 287 D HN 0.220 nan 8.370 nan 0.000 0.511 288 I N -1.345 119.223 120.570 -0.002 0.000 3.145 288 I HA 0.568 4.731 4.170 -0.012 0.000 0.313 288 I C -0.059 176.077 176.117 0.031 0.000 1.122 288 I CA -1.508 59.796 61.300 0.006 0.000 0.987 288 I CB 1.661 39.663 38.000 0.003 0.000 1.236 288 I HN -0.129 nan 8.210 nan 0.000 0.453 289 V N -0.138 119.804 119.914 0.045 0.000 2.775 289 V HA 0.225 4.338 4.120 -0.012 0.000 0.299 289 V C 0.758 176.929 176.094 0.128 0.000 1.062 289 V CA 0.008 62.356 62.300 0.079 0.000 1.063 289 V CB 0.755 32.625 31.823 0.077 0.000 0.994 289 V HN 0.851 nan 8.190 nan 0.000 0.483 290 D N 1.813 122.323 120.400 0.184 0.000 2.191 290 D HA -0.214 4.418 4.640 -0.012 0.000 0.195 290 D C 1.556 178.048 176.300 0.320 0.000 1.003 290 D CA 2.123 56.329 54.000 0.344 0.000 0.867 290 D CB -0.123 40.825 40.800 0.246 0.000 0.926 290 D HN 0.817 nan 8.370 nan 0.000 0.450 291 D N -0.166 120.356 120.400 0.204 0.000 2.218 291 D HA -0.081 4.552 4.640 -0.012 0.000 0.204 291 D C 1.607 177.993 176.300 0.144 0.000 0.976 291 D CA 0.609 54.743 54.000 0.223 0.000 0.853 291 D CB -0.028 40.891 40.800 0.197 0.000 0.939 291 D HN 0.239 nan 8.370 nan 0.000 0.481 292 N N -0.118 118.636 118.700 0.090 0.000 2.439 292 N HA -0.027 4.706 4.740 -0.012 0.000 0.176 292 N C 1.854 177.356 175.510 -0.014 0.000 1.029 292 N CA 0.012 53.069 53.050 0.011 0.000 0.886 292 N CB 0.030 38.522 38.487 0.007 0.000 1.057 292 N HN 0.156 nan 8.380 nan 0.000 0.437 293 L N 0.455 121.695 121.223 0.028 0.000 2.027 293 L HA -0.049 4.284 4.340 -0.012 0.000 0.206 293 L C 1.891 178.668 176.870 -0.155 0.000 1.074 293 L CA 1.564 56.371 54.840 -0.056 0.000 0.745 293 L CB -0.728 41.290 42.059 -0.068 0.000 0.898 293 L HN 0.002 nan 8.230 nan 0.000 0.433 294 Y N 0.053 120.308 120.300 -0.075 0.000 2.181 294 Y HA -0.119 4.424 4.550 -0.012 0.000 0.288 294 Y C -0.352 175.419 175.900 -0.216 0.000 1.146 294 Y CA 1.825 59.850 58.100 -0.125 0.000 1.164 294 Y CB -1.976 36.515 38.460 0.052 0.000 0.982 294 Y HN 0.296 nan 8.280 nan 0.000 0.515 295 P HA -0.137 nan 4.420 nan 0.000 0.221 295 P C 1.130 178.313 177.300 -0.195 0.000 1.150 295 P CA 1.640 64.611 63.100 -0.214 0.000 0.800 295 P CB 0.014 31.453 31.700 -0.435 0.000 0.787 296 Q N -0.915 118.771 119.800 -0.190 0.000 2.123 296 Q HA -0.036 4.297 4.340 -0.012 0.000 0.199 296 Q C 2.076 177.948 176.000 -0.213 0.000 0.966 296 Q CA 1.003 56.705 55.803 -0.169 0.000 0.845 296 Q CB -0.535 28.126 28.738 -0.129 0.000 0.907 296 Q HN 0.289 nan 8.270 nan 0.000 0.439 297 L N 0.533 121.541 121.223 -0.358 0.000 2.083 297 L HA -0.193 4.140 4.340 -0.012 0.000 0.209 297 L C 2.095 178.626 176.870 -0.565 0.000 1.083 297 L CA 1.159 55.676 54.840 -0.538 0.000 0.752 297 L CB -0.323 41.121 42.059 -1.024 0.000 0.899 297 L HN 0.268 nan 8.230 nan 0.000 0.433 298 E N -0.184 119.722 120.200 -0.489 0.000 2.072 298 E HA -0.241 4.102 4.350 -0.012 0.000 0.191 298 E C 2.267 178.847 176.600 -0.033 0.000 0.985 298 E CA 0.923 57.232 56.400 -0.151 0.000 0.801 298 E CB -0.027 29.667 29.700 -0.010 0.000 0.750 298 E HN 0.322 nan 8.360 nan 0.000 0.452 299 R N 0.858 121.319 120.500 -0.066 0.000 2.070 299 R HA -0.142 4.190 4.340 -0.012 0.000 0.232 299 R C 2.321 178.635 176.300 0.024 0.000 1.138 299 R CA 1.477 57.566 56.100 -0.018 0.000 0.936 299 R CB -0.330 29.939 30.300 -0.051 0.000 0.839 299 R HN 0.133 nan 8.270 nan 0.000 0.429 300 A N 0.280 123.093 122.820 -0.011 0.000 1.917 300 A HA -0.228 4.085 4.320 -0.012 0.000 0.219 300 A C 2.261 179.940 177.584 0.159 0.000 1.182 300 A CA 2.148 54.203 52.037 0.031 0.000 0.633 300 A CB -0.988 17.984 19.000 -0.046 0.000 0.819 300 A HN 0.548 nan 8.150 nan 0.000 0.448 301 S N -0.899 114.901 115.700 0.167 0.000 2.356 301 S HA -0.221 4.241 4.470 -0.012 0.000 0.223 301 S C 2.238 177.067 174.600 0.381 0.000 1.032 301 S CA 1.648 60.036 58.200 0.313 0.000 1.005 301 S CB -0.373 62.980 63.200 0.256 0.000 0.867 301 S HN 0.634 nan 8.310 nan 0.000 0.449 302 R N 0.510 121.153 120.500 0.239 0.000 2.073 302 R HA -0.047 4.286 4.340 -0.012 0.000 0.234 302 R C 2.183 178.634 176.300 0.251 0.000 1.134 302 R CA 1.399 57.634 56.100 0.224 0.000 0.952 302 R CB -0.184 30.190 30.300 0.122 0.000 0.850 302 R HN 0.222 nan 8.270 nan 0.000 0.433 303 K N 0.616 121.135 120.400 0.198 0.000 2.103 303 K HA -0.151 4.162 4.320 -0.012 0.000 0.207 303 K C 2.070 178.727 176.600 0.095 0.000 1.048 303 K CA 1.385 57.782 56.287 0.183 0.000 0.930 303 K CB -0.335 32.305 32.500 0.233 0.000 0.716 303 K HN 0.373 nan 8.250 nan 0.000 0.444 304 I N -0.267 120.395 120.570 0.152 0.000 2.353 304 I HA -0.209 3.953 4.170 -0.012 0.000 0.248 304 I C 2.268 178.351 176.117 -0.056 0.000 1.119 304 I CA 0.664 61.929 61.300 -0.059 0.000 1.417 304 I CB -0.263 37.752 38.000 0.024 0.000 1.078 304 I HN -0.071 nan 8.210 nan 0.000 0.421 305 F N 2.036 122.023 119.950 0.061 0.000 2.095 305 F HA -0.247 4.273 4.527 -0.011 0.000 0.298 305 F C 2.441 178.252 175.800 0.018 0.000 1.104 305 F CA 1.883 59.940 58.000 0.094 0.000 1.232 305 F CB -0.118 39.010 39.000 0.212 0.000 0.987 305 F HN 0.010 nan 8.300 nan 0.000 0.475 306 E N -0.734 119.592 120.200 0.210 0.000 2.110 306 E HA -0.237 4.105 4.350 -0.012 0.000 0.193 306 E C 2.030 178.589 176.600 -0.068 0.000 0.988 306 E CA 1.379 57.833 56.400 0.091 0.000 0.804 306 E CB -0.417 29.352 29.700 0.115 0.000 0.745 306 E HN 0.529 nan 8.360 nan 0.000 0.458 307 F N 1.131 120.880 119.950 -0.336 0.000 2.134 307 F HA -0.163 4.357 4.527 -0.012 0.000 0.299 307 F C 1.758 177.376 175.800 -0.304 0.000 1.097 307 F CA 1.237 58.952 58.000 -0.475 0.000 1.264 307 F CB -0.120 38.263 39.000 -1.028 0.000 1.001 307 F HN -0.081 nan 8.300 nan 0.000 0.479 308 L N 0.588 121.638 121.223 -0.288 0.000 2.083 308 L HA -0.206 4.127 4.340 -0.012 0.000 0.209 308 L C 2.576 179.268 176.870 -0.295 0.000 1.083 308 L CA 1.909 56.582 54.840 -0.278 0.000 0.752 308 L CB -0.902 40.994 42.059 -0.272 0.000 0.899 308 L HN 0.347 nan 8.230 nan 0.000 0.433 309 E N 0.908 120.915 120.200 -0.322 0.000 2.112 309 E HA -0.226 4.117 4.350 -0.012 0.000 0.190 309 E C 2.111 178.581 176.600 -0.217 0.000 0.979 309 E CA 0.886 57.140 56.400 -0.243 0.000 0.814 309 E CB -0.304 29.295 29.700 -0.169 0.000 0.762 309 E HN 0.575 nan 8.360 nan 0.000 0.460 310 R N 0.907 121.272 120.500 -0.226 0.000 2.189 310 R HA 0.002 4.335 4.340 -0.012 0.000 0.218 310 R C 1.346 177.467 176.300 -0.298 0.000 1.074 310 R CA 1.194 57.170 56.100 -0.207 0.000 0.991 310 R CB -0.110 30.099 30.300 -0.151 0.000 0.883 310 R HN -0.001 nan 8.270 nan 0.000 0.457 311 E N 1.126 121.065 120.200 -0.435 0.000 2.445 311 E HA 0.043 4.386 4.350 -0.012 0.000 0.189 311 E C -0.656 175.567 176.600 -0.628 0.000 1.069 311 E CA -0.063 56.035 56.400 -0.503 0.000 0.871 311 E CB -0.328 28.990 29.700 -0.637 0.000 0.991 311 E HN 0.422 nan 8.360 nan 0.000 0.481 312 N N -1.130 117.293 118.700 -0.461 0.000 2.735 312 N HA -0.229 4.504 4.740 -0.012 0.000 0.248 312 N C -0.362 174.856 175.510 -0.487 0.000 1.083 312 N CA 0.413 53.214 53.050 -0.415 0.000 0.703 312 N CB -1.223 37.050 38.487 -0.356 0.000 1.005 312 N HN 0.146 nan 8.380 nan 0.000 0.550 313 F N 0.061 119.915 119.950 -0.160 0.000 2.765 313 F HA 0.322 4.841 4.527 -0.012 0.000 0.302 313 F C 1.060 176.805 175.800 -0.093 0.000 1.111 313 F CA 0.108 58.043 58.000 -0.108 0.000 1.359 313 F CB 0.016 38.947 39.000 -0.114 0.000 1.097 313 F HN 0.108 nan 8.300 nan 0.000 0.577 314 M N 0.415 120.004 119.600 -0.018 0.000 2.573 314 M HA -0.172 4.301 4.480 -0.012 0.000 0.184 314 M C -2.590 173.694 176.300 -0.026 0.000 0.953 314 M CA -0.324 54.959 55.300 -0.028 0.000 0.592 314 M CB -1.654 30.950 32.600 0.007 0.000 1.151 314 M HN -0.168 nan 8.290 nan 0.000 0.850 315 P HA 0.162 nan 4.420 nan 0.000 0.271 315 P C 0.358 177.675 177.300 0.030 0.000 1.216 315 P CA -0.016 62.969 63.100 -0.191 0.000 0.776 315 P CB 0.764 31.981 31.700 -0.805 0.000 0.881 316 L N 1.861 123.186 121.223 0.169 0.000 2.121 316 L HA 0.181 4.513 4.340 -0.012 0.000 0.200 316 L C 1.307 178.387 176.870 0.350 0.000 1.077 316 L CA 1.143 56.115 54.840 0.219 0.000 0.766 316 L CB -0.139 42.001 42.059 0.135 0.000 0.931 316 L HN 0.400 nan 8.230 nan 0.000 0.452 317 R N -1.552 119.168 120.500 0.366 0.000 2.766 317 R HA 0.470 4.802 4.340 -0.012 0.000 0.270 317 R C -1.246 175.234 176.300 0.301 0.000 1.035 317 R CA -0.428 55.840 56.100 0.279 0.000 0.911 317 R CB 2.092 32.437 30.300 0.075 0.000 1.243 317 R HN 0.117 nan 8.270 nan 0.000 0.460 318 S N -0.432 115.319 115.700 0.085 0.000 2.627 318 S HA 0.956 5.419 4.470 -0.012 0.000 0.283 318 S C -1.125 173.376 174.600 -0.164 0.000 1.127 318 S CA -0.468 57.708 58.200 -0.040 0.000 0.863 318 S CB 2.535 65.799 63.200 0.107 0.000 1.121 318 S HN 0.840 nan 8.310 nan 0.000 0.479 319 A N 0.459 123.122 122.820 -0.261 0.000 2.515 319 A HA 0.964 5.277 4.320 -0.012 0.000 0.299 319 A C -1.717 175.772 177.584 -0.158 0.000 1.179 319 A CA -0.790 51.077 52.037 -0.284 0.000 0.656 319 A CB 0.742 19.583 19.000 -0.265 0.000 1.306 319 A HN 2.002 nan 8.150 nan 0.000 0.459 320 F N -2.036 117.873 119.950 -0.069 0.000 2.703 320 F HA 0.861 5.381 4.527 -0.012 0.000 0.308 320 F C -1.104 174.711 175.800 0.026 0.000 1.126 320 F CA -0.934 57.050 58.000 -0.027 0.000 0.959 320 F CB 1.403 40.390 39.000 -0.021 0.000 1.297 320 F HN 0.591 nan 8.300 nan 0.000 0.441 321 K N 1.703 122.314 120.400 0.352 0.000 2.523 321 K HA 0.831 5.144 4.320 -0.012 0.000 0.257 321 K C -1.924 174.831 176.600 0.257 0.000 0.932 321 K CA -0.611 55.844 56.287 0.280 0.000 0.812 321 K CB 2.383 34.980 32.500 0.162 0.000 1.326 321 K HN 1.212 nan 8.250 nan 0.000 0.433 322 A N 2.141 125.075 122.820 0.190 0.000 2.331 322 A HA 0.719 5.032 4.320 -0.012 0.000 0.320 322 A C -0.716 176.955 177.584 0.145 0.000 1.138 322 A CA -0.453 51.634 52.037 0.084 0.000 0.790 322 A CB 1.091 20.065 19.000 -0.043 0.000 1.206 322 A HN 0.626 nan 8.150 nan 0.000 0.470 323 S N 0.175 115.951 115.700 0.126 0.000 2.798 323 S HA 0.392 4.855 4.470 -0.012 0.000 0.312 323 S C 0.635 175.263 174.600 0.046 0.000 1.122 323 S CA -0.618 57.661 58.200 0.132 0.000 0.949 323 S CB 1.043 64.378 63.200 0.225 0.000 1.235 323 S HN 0.713 nan 8.310 nan 0.000 0.552 324 E N 1.666 121.884 120.200 0.030 0.000 2.106 324 E HA -0.151 4.192 4.350 -0.012 0.000 0.192 324 E C 1.930 178.464 176.600 -0.110 0.000 0.984 324 E CA 1.394 57.780 56.400 -0.023 0.000 0.806 324 E CB -0.189 29.506 29.700 -0.008 0.000 0.750 324 E HN 0.791 nan 8.360 nan 0.000 0.458 325 E N -0.810 119.297 120.200 -0.153 0.000 2.030 325 E HA -0.029 4.314 4.350 -0.012 0.000 0.189 325 E C 0.362 176.474 176.600 -0.813 0.000 0.974 325 E CA 0.613 56.730 56.400 -0.470 0.000 0.807 325 E CB -0.111 29.312 29.700 -0.461 0.000 0.771 325 E HN 0.047 nan 8.360 nan 0.000 0.451 326 F N -0.095 119.780 119.950 -0.125 0.000 2.679 326 F HA 0.539 5.058 4.527 -0.012 0.000 0.341 326 F C -0.366 175.141 175.800 -0.488 0.000 1.095 326 F CA -1.371 56.426 58.000 -0.337 0.000 1.004 326 F CB 1.359 40.086 39.000 -0.455 0.000 1.388 326 F HN -0.026 nan 8.300 nan 0.000 0.505 327 C N 0.302 119.210 119.300 -0.654 0.000 2.634 327 C HA 0.729 5.182 4.460 -0.012 0.000 0.313 327 C C -1.383 173.096 174.990 -0.852 0.000 1.198 327 C CA -1.054 57.537 59.018 -0.713 0.000 1.605 327 C CB 0.906 28.067 27.740 -0.965 0.000 2.196 327 C HN 0.587 nan 8.230 nan 0.000 0.486 328 Y N 1.739 121.950 120.300 -0.149 0.000 2.425 328 Y HA 0.677 5.220 4.550 -0.012 0.000 0.344 328 Y C -0.127 175.820 175.900 0.078 0.000 0.969 328 Y CA -0.863 57.230 58.100 -0.012 0.000 1.052 328 Y CB 0.873 39.332 38.460 -0.002 0.000 1.215 328 Y HN 0.366 nan 8.280 nan 0.000 0.451 329 L N 5.172 126.553 121.223 0.265 0.000 2.298 329 L HA 0.524 4.857 4.340 -0.012 0.000 0.284 329 L C -1.180 175.580 176.870 -0.183 0.000 1.013 329 L CA -0.712 54.185 54.840 0.095 0.000 0.824 329 L CB 0.972 43.186 42.059 0.257 0.000 1.221 329 L HN 0.446 nan 8.230 nan 0.000 0.418 330 L N 3.791 124.746 121.223 -0.447 0.000 2.334 330 L HA 0.630 4.963 4.340 -0.012 0.000 0.275 330 L C -0.669 175.606 176.870 -0.992 0.000 1.036 330 L CA 0.040 54.575 54.840 -0.507 0.000 0.807 330 L CB 1.305 43.218 42.059 -0.243 0.000 1.231 330 L HN 0.228 nan 8.230 nan 0.000 0.438 331 F N -0.190 119.547 119.950 -0.355 0.000 2.613 331 F HA 0.579 5.099 4.527 -0.012 0.000 0.310 331 F C -0.289 175.255 175.800 -0.427 0.000 1.085 331 F CA -0.777 56.970 58.000 -0.422 0.000 0.945 331 F CB 2.012 40.564 39.000 -0.746 0.000 1.298 331 F HN 0.398 nan 8.300 nan 0.000 0.455 332 E N 1.437 121.645 120.200 0.014 0.000 2.263 332 E HA 0.671 5.014 4.350 -0.012 0.000 0.268 332 E C -1.906 174.746 176.600 0.085 0.000 0.884 332 E CA -0.391 56.028 56.400 0.031 0.000 0.766 332 E CB 1.649 31.381 29.700 0.053 0.000 1.196 332 E HN 0.751 nan 8.360 nan 0.000 0.416 333 C N 2.997 122.361 119.300 0.108 0.000 2.707 333 C HA 0.302 4.755 4.460 -0.012 0.000 0.313 333 C C 1.129 176.189 174.990 0.117 0.000 1.209 333 C CA -0.549 58.540 59.018 0.118 0.000 1.635 333 C CB 1.826 29.665 27.740 0.165 0.000 2.206 333 C HN 0.865 nan 8.230 nan 0.000 0.485 334 Q N 0.568 120.430 119.800 0.103 0.000 2.389 334 Q HA 0.143 4.475 4.340 -0.012 0.000 0.204 334 Q C -0.040 176.023 176.000 0.105 0.000 0.944 334 Q CA 0.830 56.687 55.803 0.090 0.000 0.908 334 Q CB 0.216 28.993 28.738 0.066 0.000 1.002 334 Q HN 0.575 nan 8.270 nan 0.000 0.493 335 I N 1.448 122.108 120.570 0.150 0.000 2.330 335 I HA 0.132 4.294 4.170 -0.012 0.000 0.286 335 I C 0.741 176.986 176.117 0.213 0.000 1.025 335 I CA -0.017 61.397 61.300 0.189 0.000 1.197 335 I CB 1.282 39.429 38.000 0.245 0.000 1.358 335 I HN 0.030 nan 8.210 nan 0.000 0.467 336 K N 3.571 124.058 120.400 0.145 0.000 2.116 336 K HA 0.032 4.345 4.320 -0.012 0.000 0.203 336 K C 0.526 177.193 176.600 0.112 0.000 1.052 336 K CA 0.858 57.208 56.287 0.104 0.000 0.952 336 K CB 0.567 33.117 32.500 0.082 0.000 0.729 336 K HN 0.580 nan 8.250 nan 0.000 0.446 337 E N 0.429 120.722 120.200 0.154 0.000 2.335 337 E HA 0.342 4.685 4.350 -0.012 0.000 0.280 337 E C -1.862 174.843 176.600 0.176 0.000 0.918 337 E CA -0.447 56.056 56.400 0.172 0.000 0.765 337 E CB 1.725 31.488 29.700 0.105 0.000 1.218 337 E HN 0.009 nan 8.360 nan 0.000 0.425 338 I N 2.480 123.175 120.570 0.209 0.000 2.846 338 I HA 0.431 4.594 4.170 -0.012 0.000 0.307 338 I C -0.013 176.157 176.117 0.089 0.000 1.053 338 I CA -0.610 60.754 61.300 0.106 0.000 1.050 338 I CB 1.885 39.890 38.000 0.008 0.000 1.239 338 I HN 0.767 nan 8.210 nan 0.000 0.439 339 S N 4.780 120.510 115.700 0.049 0.000 2.580 339 S HA 0.115 4.578 4.470 -0.012 0.000 0.266 339 S C 0.937 175.579 174.600 0.070 0.000 1.354 339 S CA -0.151 58.075 58.200 0.044 0.000 1.008 339 S CB 1.125 64.331 63.200 0.010 0.000 0.898 339 S HN 0.822 nan 8.310 nan 0.000 0.555 340 R N 0.364 120.902 120.500 0.064 0.000 2.090 340 R HA 0.077 4.410 4.340 -0.012 0.000 0.228 340 R C 0.290 176.670 176.300 0.134 0.000 1.110 340 R CA 0.996 57.151 56.100 0.091 0.000 0.973 340 R CB -0.596 29.750 30.300 0.077 0.000 0.869 340 R HN 0.716 nan 8.270 nan 0.000 0.440 341 V N 0.621 120.573 119.914 0.063 0.000 2.686 341 V HA 0.416 4.529 4.120 -0.012 0.000 0.295 341 V C -0.203 176.001 176.094 0.184 0.000 1.057 341 V CA -0.758 61.567 62.300 0.041 0.000 1.012 341 V CB 0.771 32.478 31.823 -0.193 0.000 1.006 341 V HN 0.228 nan 8.190 nan 0.000 0.477 342 F N 0.987 121.002 119.950 0.107 0.000 2.662 342 F HA 0.863 5.383 4.527 -0.012 0.000 0.312 342 F C -0.525 175.427 175.800 0.253 0.000 1.113 342 F CA -1.607 56.469 58.000 0.127 0.000 0.951 342 F CB 1.796 40.827 39.000 0.051 0.000 1.344 342 F HN 0.623 nan 8.300 nan 0.000 0.462 343 R N 1.665 122.357 120.500 0.319 0.000 2.460 343 R HA 0.666 4.999 4.340 -0.012 0.000 0.303 343 R C -1.115 175.416 176.300 0.385 0.000 0.968 343 R CA -0.913 55.337 56.100 0.249 0.000 0.889 343 R CB 2.139 32.594 30.300 0.258 0.000 1.123 343 R HN 0.928 nan 8.270 nan 0.000 0.455 344 R N 3.637 124.306 120.500 0.282 0.000 2.338 344 R HA 0.251 4.584 4.340 -0.012 0.000 0.317 344 R C -0.340 176.087 176.300 0.212 0.000 0.968 344 R CA -0.601 55.687 56.100 0.313 0.000 0.849 344 R CB 1.401 31.846 30.300 0.240 0.000 1.128 344 R HN 0.772 nan 8.270 nan 0.000 0.448 345 M N 3.747 123.299 119.600 -0.080 0.000 2.239 345 M HA 0.233 4.706 4.480 -0.012 0.000 0.348 345 M C -0.153 175.666 176.300 -0.802 0.000 1.239 345 M CA 0.559 55.271 55.300 -0.979 0.000 1.114 345 M CB 0.803 32.876 32.600 -0.878 0.000 1.641 345 M HN 0.853 nan 8.290 nan 0.000 0.453 346 G N 4.423 112.527 108.800 -1.160 0.000 3.016 346 G HA2 0.737 4.690 3.960 -0.012 0.000 0.270 346 G HA3 0.737 4.690 3.960 -0.012 0.000 0.270 346 G C -3.000 171.378 174.900 -0.870 0.000 1.352 346 G CA -1.086 43.173 45.100 -1.402 0.000 1.060 346 G HN 0.528 nan 8.290 nan 0.000 0.538 347 P HA 0.159 nan 4.420 nan 0.000 0.274 347 P C -0.685 176.505 177.300 -0.182 0.000 1.237 347 P CA -0.211 62.674 63.100 -0.357 0.000 0.793 347 P CB 1.011 32.546 31.700 -0.275 0.000 0.977 348 Q N 0.386 120.103 119.800 -0.137 0.000 2.364 348 Q HA 0.048 4.381 4.340 -0.012 0.000 0.267 348 Q C 1.217 177.227 176.000 0.016 0.000 0.999 348 Q CA -0.057 55.704 55.803 -0.070 0.000 0.886 348 Q CB 0.121 28.771 28.738 -0.147 0.000 1.243 348 Q HN 0.496 nan 8.270 nan 0.000 0.415 349 F N 1.799 121.794 119.950 0.075 0.000 2.184 349 F HA -0.240 4.280 4.527 -0.012 0.000 0.301 349 F C 1.450 177.327 175.800 0.127 0.000 1.076 349 F CA 1.672 59.776 58.000 0.173 0.000 1.295 349 F CB -0.306 38.729 39.000 0.059 0.000 1.026 349 F HN 0.575 nan 8.300 nan 0.000 0.494 350 E N -0.000 119.742 120.200 -0.763 0.000 2.268 350 E HA -0.194 4.148 4.350 -0.012 0.000 0.195 350 E C 0.262 176.756 176.600 -0.177 0.000 0.995 350 E CA 0.950 57.046 56.400 -0.508 0.000 0.836 350 E CB -0.824 28.482 29.700 -0.657 0.000 0.763 350 E HN 0.450 nan 8.360 nan 0.000 0.491 351 D N 2.229 122.547 120.400 -0.136 0.000 2.545 351 D HA -0.018 4.615 4.640 -0.012 0.000 0.227 351 D C 0.959 177.237 176.300 -0.037 0.000 1.150 351 D CA 0.027 53.976 54.000 -0.084 0.000 1.046 351 D CB 0.173 40.913 40.800 -0.099 0.000 1.098 351 D HN 0.171 nan 8.370 nan 0.000 0.502 352 E N 2.348 122.539 120.200 -0.016 0.000 2.086 352 E HA -0.309 4.033 4.350 -0.012 0.000 0.200 352 E C 1.776 178.361 176.600 -0.025 0.000 1.012 352 E CA 1.060 57.460 56.400 0.001 0.000 0.812 352 E CB 0.246 29.952 29.700 0.010 0.000 0.743 352 E HN 0.340 nan 8.360 nan 0.000 0.453 353 R N 0.407 120.888 120.500 -0.031 0.000 2.103 353 R HA -0.153 4.180 4.340 -0.012 0.000 0.234 353 R C 2.144 178.418 176.300 -0.044 0.000 1.132 353 R CA 2.225 58.304 56.100 -0.035 0.000 0.925 353 R CB -0.195 30.085 30.300 -0.034 0.000 0.842 353 R HN 0.213 nan 8.270 nan 0.000 0.430 354 N N -0.163 118.505 118.700 -0.053 0.000 2.309 354 N HA -0.120 4.613 4.740 -0.012 0.000 0.182 354 N C 1.756 177.227 175.510 -0.065 0.000 1.018 354 N CA 1.296 54.311 53.050 -0.059 0.000 0.876 354 N CB -0.044 38.392 38.487 -0.085 0.000 0.972 354 N HN 0.112 nan 8.380 nan 0.000 0.434 355 V N 1.667 121.527 119.914 -0.090 0.000 2.307 355 V HA -0.198 3.914 4.120 -0.012 0.000 0.245 355 V C 2.508 178.500 176.094 -0.171 0.000 1.045 355 V CA 1.461 63.661 62.300 -0.166 0.000 1.024 355 V CB -0.415 31.321 31.823 -0.144 0.000 0.651 355 V HN 0.283 nan 8.190 nan 0.000 0.449 356 K N -0.008 120.323 120.400 -0.115 0.000 2.097 356 K HA -0.226 4.087 4.320 -0.012 0.000 0.206 356 K C 2.241 178.790 176.600 -0.085 0.000 1.049 356 K CA 1.601 57.824 56.287 -0.106 0.000 0.933 356 K CB -0.081 32.378 32.500 -0.069 0.000 0.717 356 K HN 0.371 nan 8.250 nan 0.000 0.442 357 K N -0.417 119.954 120.400 -0.048 0.000 2.057 357 K HA -0.132 4.181 4.320 -0.012 0.000 0.206 357 K C 1.897 178.495 176.600 -0.003 0.000 1.050 357 K CA 1.350 57.622 56.287 -0.025 0.000 0.935 357 K CB -0.212 32.284 32.500 -0.006 0.000 0.715 357 K HN 0.085 nan 8.250 nan 0.000 0.439 358 F N 1.404 121.248 119.950 -0.176 0.000 2.216 358 F HA -0.107 4.412 4.527 -0.012 0.000 0.300 358 F C 1.456 177.125 175.800 -0.219 0.000 1.085 358 F CA 1.223 59.108 58.000 -0.193 0.000 1.326 358 F CB 0.085 38.942 39.000 -0.237 0.000 1.027 358 F HN -0.069 nan 8.300 nan 0.000 0.497 359 L N -0.568 120.513 121.223 -0.237 0.000 2.446 359 L HA -0.045 4.288 4.340 -0.012 0.000 0.219 359 L C 2.479 179.214 176.870 -0.225 0.000 1.116 359 L CA 0.910 55.557 54.840 -0.321 0.000 0.844 359 L CB -0.852 40.995 42.059 -0.353 0.000 0.970 359 L HN 0.223 nan 8.230 nan 0.000 0.457 360 S N -0.758 114.841 115.700 -0.167 0.000 2.402 360 S HA -0.084 4.379 4.470 -0.012 0.000 0.229 360 S C 1.300 175.825 174.600 -0.125 0.000 1.021 360 S CA 0.194 58.322 58.200 -0.119 0.000 0.974 360 S CB -0.229 62.921 63.200 -0.084 0.000 0.800 360 S HN 0.237 nan 8.310 nan 0.000 0.484 361 R N 4.134 124.536 120.500 -0.164 0.000 2.537 361 R HA 0.058 4.391 4.340 -0.012 0.000 0.281 361 R C -0.125 176.090 176.300 -0.142 0.000 0.988 361 R CA 0.216 56.224 56.100 -0.155 0.000 1.077 361 R CB -0.262 29.907 30.300 -0.218 0.000 0.932 361 R HN 0.725 nan 8.270 nan 0.000 0.409 362 N N 3.979 122.620 118.700 -0.098 0.000 2.458 362 N HA 0.176 4.909 4.740 -0.012 0.000 0.270 362 N C -0.409 175.053 175.510 -0.080 0.000 1.102 362 N CA -0.178 52.822 53.050 -0.082 0.000 0.967 362 N CB 1.531 39.981 38.487 -0.061 0.000 1.078 362 N HN 0.371 nan 8.380 nan 0.000 0.471 363 R N 0.573 121.027 120.500 -0.077 0.000 2.867 363 R HA 0.582 4.915 4.340 -0.012 0.000 0.268 363 R C 0.478 176.734 176.300 -0.073 0.000 1.014 363 R CA -0.872 55.195 56.100 -0.055 0.000 0.946 363 R CB 1.409 31.686 30.300 -0.037 0.000 1.208 363 R HN 0.611 nan 8.270 nan 0.000 0.477 364 A N 0.643 123.404 122.820 -0.099 0.000 1.970 364 A HA 0.054 4.367 4.320 -0.012 0.000 0.216 364 A C 0.699 177.974 177.584 -0.515 0.000 1.170 364 A CA 1.137 52.975 52.037 -0.332 0.000 0.645 364 A CB -0.019 18.719 19.000 -0.437 0.000 0.816 364 A HN 0.534 nan 8.150 nan 0.000 0.447 365 F N -0.703 119.294 119.950 0.078 0.000 2.805 365 F HA 0.380 4.900 4.527 -0.012 0.000 0.317 365 F C 0.424 176.362 175.800 0.230 0.000 1.146 365 F CA -0.440 57.650 58.000 0.150 0.000 1.265 365 F CB 0.278 39.410 39.000 0.219 0.000 0.992 365 F HN 0.198 nan 8.300 nan 0.000 0.511 366 R N 2.238 122.896 120.500 0.262 0.000 1.795 366 R HA -0.136 4.197 4.340 -0.012 0.000 0.370 366 R C -2.945 173.567 176.300 0.354 0.000 1.246 366 R CA -0.330 55.917 56.100 0.245 0.000 1.151 366 R CB -0.588 29.852 30.300 0.233 0.000 3.310 366 R HN 0.103 nan 8.270 nan 0.000 0.486 367 P HA 0.186 nan 4.420 nan 0.000 0.272 367 P C -0.488 177.157 177.300 0.575 0.000 1.240 367 P CA -0.004 63.309 63.100 0.356 0.000 0.791 367 P CB 0.325 32.164 31.700 0.232 0.000 0.978 368 F N -1.478 118.671 119.950 0.332 0.000 2.675 368 F HA 0.703 5.222 4.527 -0.012 0.000 0.324 368 F C -0.736 175.033 175.800 -0.051 0.000 1.106 368 F CA -1.691 56.382 58.000 0.122 0.000 0.970 368 F CB 0.540 39.555 39.000 0.026 0.000 1.385 368 F HN 0.036 nan 8.300 nan 0.000 0.489 369 I N 0.963 121.392 120.570 -0.234 0.000 2.525 369 I HA 0.487 4.650 4.170 -0.012 0.000 0.301 369 I C -0.849 175.274 176.117 0.011 0.000 0.992 369 I CA -0.550 60.515 61.300 -0.393 0.000 1.162 369 I CB 1.912 39.517 38.000 -0.658 0.000 1.332 369 I HN 0.797 nan 8.210 nan 0.000 0.458 370 E N 6.102 126.346 120.200 0.073 0.000 2.343 370 E HA 0.168 4.511 4.350 -0.012 0.000 0.288 370 E C -1.211 175.479 176.600 0.151 0.000 0.907 370 E CA -0.585 55.885 56.400 0.116 0.000 0.792 370 E CB 0.893 30.642 29.700 0.081 0.000 1.275 370 E HN 0.692 nan 8.360 nan 0.000 0.402 371 N N 3.249 121.994 118.700 0.074 0.000 2.705 371 N HA -0.253 4.480 4.740 -0.012 0.000 0.255 371 N C 0.674 176.255 175.510 0.119 0.000 1.008 371 N CA 1.595 54.697 53.050 0.087 0.000 0.742 371 N CB -1.314 37.235 38.487 0.103 0.000 0.906 371 N HN 1.055 nan 8.380 nan 0.000 0.541 372 G N -0.659 108.198 108.800 0.095 0.000 2.234 372 G HA2 -0.374 3.579 3.960 -0.012 0.000 0.260 372 G HA3 -0.374 3.579 3.960 -0.012 0.000 0.260 372 G C 0.092 175.123 174.900 0.218 0.000 0.987 372 G CA 0.907 46.138 45.100 0.217 0.000 0.625 372 G HN 0.899 nan 8.290 nan 0.000 0.532 373 R N -1.352 119.203 120.500 0.092 0.000 2.837 373 R HA 0.653 4.986 4.340 -0.012 0.000 0.271 373 R C -0.791 175.429 176.300 -0.133 0.000 0.993 373 R CA -1.301 54.784 56.100 -0.026 0.000 0.931 373 R CB 1.006 31.207 30.300 -0.165 0.000 1.206 373 R HN 0.107 nan 8.270 nan 0.000 0.474 374 W N 0.603 121.736 121.300 -0.277 0.000 2.251 374 W HA 0.374 5.027 4.660 -0.012 0.000 0.329 374 W C -0.678 175.490 176.519 -0.586 0.000 1.234 374 W CA 0.284 57.474 57.345 -0.259 0.000 1.228 374 W CB 0.780 30.178 29.460 -0.103 0.000 1.135 374 W HN 0.444 nan 8.180 nan 0.000 0.576 375 W N 1.182 122.331 121.300 -0.251 0.000 3.033 375 W HA 0.684 5.337 4.660 -0.012 0.000 0.336 375 W C -0.600 175.711 176.519 -0.347 0.000 1.173 375 W CA -1.127 55.963 57.345 -0.426 0.000 1.185 375 W CB 1.262 30.157 29.460 -0.942 0.000 1.425 375 W HN 0.430 nan 8.180 nan 0.000 0.536 376 A N 1.923 124.819 122.820 0.126 0.000 2.401 376 A HA 0.866 5.178 4.320 -0.012 0.000 0.310 376 A C -1.736 175.814 177.584 -0.056 0.000 1.075 376 A CA -0.770 51.266 52.037 -0.003 0.000 0.746 376 A CB 0.775 19.705 19.000 -0.118 0.000 1.277 376 A HN 0.528 nan 8.150 nan 0.000 0.425 377 F N 0.769 120.809 119.950 0.150 0.000 2.394 377 F HA 0.542 5.062 4.527 -0.012 0.000 0.340 377 F C 0.757 176.471 175.800 -0.143 0.000 1.105 377 F CA 0.193 58.195 58.000 0.004 0.000 1.124 377 F CB 1.529 40.545 39.000 0.027 0.000 1.145 377 F HN 0.687 nan 8.300 nan 0.000 0.505 378 E N 1.837 121.864 120.200 -0.288 0.000 2.378 378 E HA 0.559 4.902 4.350 -0.012 0.000 0.265 378 E C -1.137 175.289 176.600 -0.290 0.000 0.932 378 E CA -0.766 55.375 56.400 -0.433 0.000 0.795 378 E CB 1.421 30.576 29.700 -0.909 0.000 1.296 378 E HN 0.282 nan 8.360 nan 0.000 0.438 379 M N 1.410 121.015 119.600 0.009 0.000 2.383 379 M HA 0.481 4.954 4.480 -0.012 0.000 0.325 379 M C -0.426 176.027 176.300 0.254 0.000 1.092 379 M CA -0.464 54.929 55.300 0.155 0.000 0.961 379 M CB 1.510 34.186 32.600 0.126 0.000 1.672 379 M HN 0.392 nan 8.290 nan 0.000 0.438 380 R N 1.218 121.845 120.500 0.212 0.000 2.531 380 R HA 0.291 4.624 4.340 -0.012 0.000 0.273 380 R C 0.914 177.134 176.300 -0.133 0.000 1.070 380 R CA -0.600 55.481 56.100 -0.031 0.000 1.112 380 R CB 1.311 31.524 30.300 -0.144 0.000 1.049 380 R HN 0.446 nan 8.270 nan 0.000 0.508 381 K N 1.582 121.769 120.400 -0.355 0.000 2.418 381 K HA 0.067 4.380 4.320 -0.012 0.000 0.195 381 K C -0.123 176.451 176.600 -0.044 0.000 1.035 381 K CA 0.699 56.883 56.287 -0.172 0.000 1.003 381 K CB 0.136 32.577 32.500 -0.098 0.000 0.793 381 K HN 0.387 nan 8.250 nan 0.000 0.494 382 F N -2.092 117.940 119.950 0.138 0.000 2.641 382 F HA 0.297 4.817 4.527 -0.012 0.000 0.308 382 F C 0.317 176.228 175.800 0.185 0.000 1.105 382 F CA -1.288 56.798 58.000 0.143 0.000 0.964 382 F CB 0.874 39.968 39.000 0.156 0.000 1.294 382 F HN -0.180 nan 8.300 nan 0.000 0.442 383 T N -2.322 112.477 114.554 0.408 0.000 3.145 383 T HA 0.395 4.738 4.350 -0.012 0.000 0.281 383 T C -0.029 174.893 174.700 0.370 0.000 1.003 383 T CA 0.441 62.760 62.100 0.364 0.000 0.901 383 T CB -0.540 68.449 68.868 0.202 0.000 1.112 383 T HN 1.060 nan 8.240 nan 0.000 0.535 384 T N -1.576 113.109 114.554 0.219 0.000 2.903 384 T HA 0.591 4.934 4.350 -0.012 0.000 0.299 384 T C -2.622 171.628 174.700 -0.751 0.000 1.093 384 T CA -1.782 60.239 62.100 -0.132 0.000 1.002 384 T CB 2.179 70.974 68.868 -0.122 0.000 1.127 384 T HN -0.345 nan 8.240 nan 0.000 0.488 385 P HA -0.046 nan 4.420 nan 0.000 0.215 385 P C 1.172 177.904 177.300 -0.947 0.000 1.157 385 P CA 1.119 63.409 63.100 -1.349 0.000 0.868 385 P CB 0.090 31.384 31.700 -0.677 0.000 0.788 386 E N -0.277 119.377 120.200 -0.910 0.000 2.118 386 E HA -0.199 4.144 4.350 -0.012 0.000 0.195 386 E C 1.974 178.296 176.600 -0.464 0.000 0.992 386 E CA 1.192 57.091 56.400 -0.835 0.000 0.804 386 E CB -0.632 28.712 29.700 -0.594 0.000 0.741 386 E HN 0.408 nan 8.360 nan 0.000 0.458 387 E N -0.286 119.701 120.200 -0.355 0.000 2.047 387 E HA -0.112 4.231 4.350 -0.012 0.000 0.191 387 E C 2.213 178.631 176.600 -0.303 0.000 0.987 387 E CA 0.925 57.212 56.400 -0.189 0.000 0.799 387 E CB -0.277 29.416 29.700 -0.012 0.000 0.752 387 E HN 0.370 nan 8.360 nan 0.000 0.449 388 G N 0.757 109.214 108.800 -0.572 0.000 2.446 388 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.217 388 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.217 388 G C 1.713 176.379 174.900 -0.390 0.000 1.168 388 G CA 0.973 45.548 45.100 -0.874 0.000 0.771 388 G HN 0.143 nan 8.290 nan 0.000 0.551 389 V N 0.954 120.691 119.914 -0.296 0.000 2.407 389 V HA -0.160 3.953 4.120 -0.012 0.000 0.248 389 V C 2.784 178.762 176.094 -0.193 0.000 1.055 389 V CA 2.025 64.148 62.300 -0.295 0.000 1.049 389 V CB -0.499 31.200 31.823 -0.207 0.000 0.662 389 V HN 0.408 nan 8.190 nan 0.000 0.455 390 R N -0.021 120.423 120.500 -0.093 0.000 2.096 390 R HA -0.186 4.147 4.340 -0.012 0.000 0.235 390 R C 2.578 178.939 176.300 0.102 0.000 1.127 390 R CA 1.975 58.153 56.100 0.131 0.000 0.968 390 R CB -0.401 29.939 30.300 0.067 0.000 0.861 390 R HN 0.498 nan 8.270 nan 0.000 0.440 391 S N -0.378 115.305 115.700 -0.029 0.000 2.345 391 S HA -0.194 4.269 4.470 -0.012 0.000 0.220 391 S C 1.820 176.387 174.600 -0.055 0.000 1.031 391 S CA 1.166 59.381 58.200 0.024 0.000 0.996 391 S CB -0.529 62.729 63.200 0.097 0.000 0.882 391 S HN 0.544 nan 8.310 nan 0.000 0.445 392 Y N 2.211 122.215 120.300 -0.493 0.000 2.097 392 Y HA -0.101 4.442 4.550 -0.012 0.000 0.282 392 Y C 2.475 178.143 175.900 -0.387 0.000 1.152 392 Y CA 1.591 59.248 58.100 -0.738 0.000 1.136 392 Y CB -1.093 36.389 38.460 -1.631 0.000 0.975 392 Y HN 0.305 nan 8.280 nan 0.000 0.498 393 A N -0.975 121.576 122.820 -0.449 0.000 1.933 393 A HA -0.160 4.153 4.320 -0.012 0.000 0.218 393 A C 2.389 179.788 177.584 -0.308 0.000 1.175 393 A CA 1.942 53.636 52.037 -0.573 0.000 0.628 393 A CB -1.052 17.359 19.000 -0.981 0.000 0.814 393 A HN 0.507 nan 8.150 nan 0.000 0.444 394 S N -0.585 115.114 115.700 -0.001 0.000 2.402 394 S HA -0.114 4.349 4.470 -0.012 0.000 0.229 394 S C 2.070 176.812 174.600 0.236 0.000 1.021 394 S CA 1.866 60.217 58.200 0.253 0.000 0.974 394 S CB -0.358 63.006 63.200 0.272 0.000 0.800 394 S HN 0.910 nan 8.310 nan 0.000 0.484 395 T N -1.882 112.746 114.554 0.122 0.000 3.015 395 T HA 0.147 4.490 4.350 -0.012 0.000 0.250 395 T C 0.721 175.318 174.700 -0.171 0.000 1.057 395 T CA 0.274 62.430 62.100 0.094 0.000 1.066 395 T CB -0.215 68.732 68.868 0.133 0.000 0.959 395 T HN 0.340 nan 8.240 nan 0.000 0.488 396 H N 0.782 119.566 119.070 -0.476 0.000 2.469 396 H HA 0.325 4.874 4.556 -0.012 0.000 0.286 396 H C 1.399 176.331 175.328 -0.660 0.000 1.106 396 H CA -1.202 54.431 56.048 -0.693 0.000 1.055 396 H CB -0.400 28.681 29.762 -1.135 0.000 1.618 396 H HN 0.523 nan 8.280 nan 0.000 0.559 397 W N -0.358 120.782 121.300 -0.267 0.000 2.342 397 W HA -0.222 4.431 4.660 -0.012 0.000 0.297 397 W C 1.429 177.841 176.519 -0.179 0.000 1.213 397 W CA 1.014 58.206 57.345 -0.256 0.000 1.251 397 W CB -0.880 28.464 29.460 -0.193 0.000 1.136 397 W HN 0.389 nan 8.180 nan 0.000 0.526 398 H N 0.854 119.076 119.070 -1.413 0.000 2.489 398 H HA -0.103 4.446 4.556 -0.012 0.000 0.293 398 H C 1.142 176.175 175.328 -0.492 0.000 1.066 398 H CA 1.931 57.312 56.048 -1.113 0.000 1.305 398 H CB -0.156 28.717 29.762 -1.482 0.000 1.386 398 H HN 0.078 nan 8.280 nan 0.000 0.551 399 T N 0.467 114.818 114.554 -0.338 0.000 3.206 399 T HA 0.198 4.541 4.350 -0.012 0.000 0.253 399 T C 1.168 175.780 174.700 -0.147 0.000 1.042 399 T CA -0.302 61.691 62.100 -0.179 0.000 0.931 399 T CB -0.388 68.441 68.868 -0.065 0.000 1.029 399 T HN 0.275 nan 8.240 nan 0.000 0.564 400 L N 0.976 122.082 121.223 -0.195 0.000 2.872 400 L HA 0.493 4.826 4.340 -0.012 0.000 0.245 400 L C 0.875 177.654 176.870 -0.152 0.000 1.211 400 L CA -0.530 54.223 54.840 -0.145 0.000 1.013 400 L CB -0.076 41.875 42.059 -0.179 0.000 1.326 400 L HN 0.341 nan 8.230 nan 0.000 0.525 401 G N 1.015 109.713 108.800 -0.171 0.000 3.069 401 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.686 401 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.686 401 G C 0.154 174.957 174.900 -0.163 0.000 1.161 401 G CA -0.101 44.908 45.100 -0.152 0.000 0.804 401 G HN 0.193 nan 8.290 nan 0.000 0.608 402 K N 1.197 121.505 120.400 -0.153 0.000 2.034 402 K HA -0.189 4.124 4.320 -0.012 0.000 0.214 402 K C 2.096 178.660 176.600 -0.061 0.000 1.051 402 K CA 2.769 58.980 56.287 -0.128 0.000 0.931 402 K CB -0.169 32.273 32.500 -0.096 0.000 0.715 402 K HN 0.491 nan 8.250 nan 0.000 0.446 403 N N -0.296 118.376 118.700 -0.047 0.000 2.258 403 N HA -0.077 4.656 4.740 -0.012 0.000 0.183 403 N C 1.910 177.417 175.510 -0.005 0.000 1.029 403 N CA 1.296 54.337 53.050 -0.014 0.000 0.857 403 N CB -0.383 38.099 38.487 -0.009 0.000 1.008 403 N HN 0.015 nan 8.380 nan 0.000 0.433 404 V N 1.702 121.601 119.914 -0.025 0.000 2.282 404 V HA -0.204 3.909 4.120 -0.012 0.000 0.249 404 V C 2.469 178.450 176.094 -0.187 0.000 1.057 404 V CA 2.258 64.528 62.300 -0.050 0.000 1.032 404 V CB -1.200 30.577 31.823 -0.077 0.000 0.645 404 V HN 0.380 nan 8.190 nan 0.000 0.447 405 G N -1.028 107.700 108.800 -0.121 0.000 2.421 405 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.216 405 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.216 405 G C 1.441 176.425 174.900 0.139 0.000 1.171 405 G CA 0.895 45.983 45.100 -0.020 0.000 0.775 405 G HN 0.564 nan 8.290 nan 0.000 0.543 406 E N 0.051 120.323 120.200 0.120 0.000 2.160 406 E HA -0.122 4.221 4.350 -0.012 0.000 0.195 406 E C 2.652 179.221 176.600 -0.052 0.000 0.991 406 E CA 1.063 57.486 56.400 0.039 0.000 0.810 406 E CB -0.075 29.650 29.700 0.042 0.000 0.742 406 E HN 0.427 nan 8.360 nan 0.000 0.466 407 S N 0.304 115.999 115.700 -0.009 0.000 2.357 407 S HA -0.059 4.404 4.470 -0.012 0.000 0.221 407 S C 1.925 176.539 174.600 0.024 0.000 1.031 407 S CA 0.552 58.785 58.200 0.055 0.000 0.982 407 S CB -0.070 63.246 63.200 0.194 0.000 0.853 407 S HN 0.177 nan 8.310 nan 0.000 0.458 408 I N 1.565 122.045 120.570 -0.151 0.000 2.454 408 I HA -0.121 4.042 4.170 -0.012 0.000 0.254 408 I C 2.731 178.833 176.117 -0.024 0.000 1.156 408 I CA 0.988 62.176 61.300 -0.187 0.000 1.433 408 I CB -0.334 37.361 38.000 -0.509 0.000 1.082 408 I HN 0.329 nan 8.210 nan 0.000 0.432 409 R N 1.791 122.203 120.500 -0.148 0.000 2.120 409 R HA -0.195 4.138 4.340 -0.012 0.000 0.234 409 R C 1.932 178.081 176.300 -0.253 0.000 1.123 409 R CA 1.864 57.702 56.100 -0.435 0.000 0.975 409 R CB -0.066 29.546 30.300 -1.147 0.000 0.866 409 R HN 0.583 nan 8.270 nan 0.000 0.446 410 E N -1.766 118.365 120.200 -0.114 0.000 2.447 410 E HA -0.084 4.258 4.350 -0.012 0.000 0.195 410 E C -0.490 176.202 176.600 0.152 0.000 1.028 410 E CA 0.011 56.401 56.400 -0.017 0.000 0.876 410 E CB 0.226 29.919 29.700 -0.011 0.000 0.885 410 E HN 0.372 nan 8.360 nan 0.000 0.500 411 Y N 0.167 120.505 120.300 0.062 0.000 2.211 411 Y HA 0.323 4.866 4.550 -0.012 0.000 0.317 411 Y C -2.154 173.891 175.900 0.242 0.000 1.366 411 Y CA -1.451 56.706 58.100 0.094 0.000 1.379 411 Y CB 0.379 38.885 38.460 0.077 0.000 1.287 411 Y HN 0.067 nan 8.280 nan 0.000 0.412 412 F N 4.649 124.060 119.950 -0.898 0.000 2.668 412 F HA 0.869 5.389 4.527 -0.012 0.000 0.309 412 F C -1.862 173.635 175.800 -0.506 0.000 1.117 412 F CA -0.624 56.895 58.000 -0.801 0.000 0.951 412 F CB 1.861 40.671 39.000 -0.317 0.000 1.323 412 F HN 0.531 nan 8.300 nan 0.000 0.451 413 E N 2.217 122.295 120.200 -0.204 0.000 2.433 413 E HA 0.688 5.031 4.350 -0.012 0.000 0.278 413 E C -1.914 174.765 176.600 0.133 0.000 0.976 413 E CA -1.109 55.225 56.400 -0.110 0.000 0.793 413 E CB 3.015 32.684 29.700 -0.051 0.000 1.311 413 E HN 0.720 nan 8.360 nan 0.000 0.460 414 I N 1.847 122.476 120.570 0.099 0.000 2.378 414 I HA 0.357 4.520 4.170 -0.012 0.000 0.291 414 I C -0.642 175.529 176.117 0.091 0.000 0.992 414 I CA -1.119 60.271 61.300 0.149 0.000 1.154 414 I CB 1.220 39.264 38.000 0.074 0.000 1.315 414 I HN 0.403 nan 8.210 nan 0.000 0.448 415 I N 4.953 125.606 120.570 0.138 0.000 2.493 415 I HA 0.578 4.740 4.170 -0.012 0.000 0.298 415 I C 0.053 176.212 176.117 0.070 0.000 0.998 415 I CA -0.448 60.894 61.300 0.070 0.000 1.137 415 I CB 1.670 39.704 38.000 0.057 0.000 1.310 415 I HN 0.639 nan 8.210 nan 0.000 0.445 416 S N 1.993 117.679 115.700 -0.022 0.000 2.547 416 S HA 0.873 5.336 4.470 -0.012 0.000 0.270 416 S C -0.239 174.251 174.600 -0.183 0.000 1.150 416 S CA -0.162 58.000 58.200 -0.062 0.000 0.850 416 S CB 1.951 65.176 63.200 0.041 0.000 1.118 416 S HN 1.619 nan 8.310 nan 0.000 0.461 417 G N 2.134 110.732 108.800 -0.338 0.000 2.542 417 G HA2 -0.184 3.768 3.960 -0.012 0.000 0.235 417 G HA3 -0.184 3.768 3.960 -0.012 0.000 0.235 417 G C 0.418 174.965 174.900 -0.588 0.000 1.286 417 G CA 0.343 45.257 45.100 -0.311 0.000 0.904 417 G HN 0.793 nan 8.290 nan 0.000 0.577 418 E N 0.349 120.500 120.200 -0.081 0.000 2.070 418 E HA -0.205 4.138 4.350 -0.012 0.000 0.197 418 E C 2.264 178.834 176.600 -0.051 0.000 1.004 418 E CA 1.683 58.143 56.400 0.100 0.000 0.805 418 E CB -0.352 29.424 29.700 0.127 0.000 0.744 418 E HN 0.646 nan 8.360 nan 0.000 0.451 419 K N 0.578 120.924 120.400 -0.090 0.000 2.281 419 K HA -0.164 4.149 4.320 -0.012 0.000 0.203 419 K C 2.076 178.604 176.600 -0.121 0.000 1.046 419 K CA 0.640 56.884 56.287 -0.072 0.000 0.938 419 K CB -0.018 32.450 32.500 -0.052 0.000 0.737 419 K HN 0.028 nan 8.250 nan 0.000 0.458 420 L N 0.106 121.155 121.223 -0.290 0.000 2.102 420 L HA 0.066 4.398 4.340 -0.012 0.000 0.202 420 L C 1.490 178.215 176.870 -0.242 0.000 1.076 420 L CA 1.396 56.046 54.840 -0.317 0.000 0.761 420 L CB -0.566 41.202 42.059 -0.485 0.000 0.921 420 L HN 0.124 nan 8.230 nan 0.000 0.444 421 F N 0.106 120.050 119.950 -0.009 0.000 2.449 421 F HA -0.171 4.349 4.527 -0.012 0.000 0.299 421 F C 2.024 177.805 175.800 -0.031 0.000 1.092 421 F CA 0.763 58.748 58.000 -0.024 0.000 1.446 421 F CB -0.410 38.584 39.000 -0.010 0.000 1.084 421 F HN 0.114 nan 8.300 nan 0.000 0.567 422 K N -0.308 120.142 120.400 0.083 0.000 2.379 422 K HA 0.009 4.322 4.320 -0.012 0.000 0.194 422 K C 0.599 177.202 176.600 0.006 0.000 1.031 422 K CA 0.143 56.460 56.287 0.049 0.000 1.037 422 K CB 0.159 32.681 32.500 0.038 0.000 0.824 422 K HN 0.069 nan 8.250 nan 0.000 0.516 423 E N 1.023 121.195 120.200 -0.046 0.000 2.345 423 E HA 0.094 4.437 4.350 -0.012 0.000 0.259 423 E C -2.385 174.110 176.600 -0.175 0.000 1.117 423 E CA -2.234 54.092 56.400 -0.124 0.000 0.913 423 E CB 0.271 29.812 29.700 -0.265 0.000 1.057 423 E HN -0.147 nan 8.360 nan 0.000 0.432 424 P HA 0.047 nan 4.420 nan 0.000 0.231 424 P C 0.223 177.347 177.300 -0.294 0.000 1.811 424 P CA 0.205 63.222 63.100 -0.138 0.000 1.051 424 P CB -0.090 31.599 31.700 -0.018 0.000 1.951 425 V N -1.703 118.042 119.914 -0.281 0.000 3.432 425 V HA 0.049 4.162 4.120 -0.012 0.000 0.290 425 V C 1.818 177.847 176.094 -0.107 0.000 1.591 425 V CA 0.578 62.732 62.300 -0.243 0.000 1.069 425 V CB -0.356 31.240 31.823 -0.378 0.000 0.892 425 V HN 0.282 nan 8.190 nan 0.000 0.436 426 T N 0.014 114.534 114.554 -0.056 0.000 2.803 426 T HA -0.141 4.202 4.350 -0.012 0.000 0.269 426 T C 1.866 176.554 174.700 -0.020 0.000 1.052 426 T CA 2.616 64.713 62.100 -0.005 0.000 1.136 426 T CB -0.308 68.566 68.868 0.010 0.000 0.864 426 T HN 1.032 nan 8.240 nan 0.000 0.467 427 A N 1.306 124.107 122.820 -0.031 0.000 1.897 427 A HA 0.069 4.382 4.320 -0.012 0.000 0.215 427 A C 2.243 179.802 177.584 -0.041 0.000 1.181 427 A CA 1.527 53.546 52.037 -0.029 0.000 0.620 427 A CB -0.591 18.396 19.000 -0.021 0.000 0.821 427 A HN 0.550 nan 8.150 nan 0.000 0.443 428 E N 0.239 120.405 120.200 -0.056 0.000 2.150 428 E HA -0.066 4.277 4.350 -0.012 0.000 0.193 428 E C 1.838 178.394 176.600 -0.073 0.000 0.985 428 E CA 0.685 57.037 56.400 -0.079 0.000 0.814 428 E CB -0.351 29.290 29.700 -0.098 0.000 0.752 428 E HN 0.634 nan 8.360 nan 0.000 0.466 429 L N -0.383 120.810 121.223 -0.049 0.000 2.056 429 L HA -0.186 4.147 4.340 -0.012 0.000 0.207 429 L C 2.192 179.050 176.870 -0.019 0.000 1.078 429 L CA 0.811 55.637 54.840 -0.024 0.000 0.749 429 L CB -0.326 41.749 42.059 0.027 0.000 0.901 429 L HN 0.273 nan 8.230 nan 0.000 0.433 430 C N -0.254 119.032 119.300 -0.023 0.000 2.432 430 C HA -0.153 4.300 4.460 -0.012 0.000 0.277 430 C C 2.769 177.741 174.990 -0.031 0.000 1.249 430 C CA 0.972 59.975 59.018 -0.026 0.000 1.725 430 C CB -0.563 27.160 27.740 -0.028 0.000 2.028 430 C HN 0.547 nan 8.230 nan 0.000 0.477 431 E N 1.018 121.194 120.200 -0.041 0.000 2.077 431 E HA -0.226 4.117 4.350 -0.012 0.000 0.193 431 E C 2.102 178.672 176.600 -0.050 0.000 0.989 431 E CA 1.487 57.858 56.400 -0.048 0.000 0.800 431 E CB -0.561 29.102 29.700 -0.061 0.000 0.746 431 E HN 0.592 nan 8.360 nan 0.000 0.452 432 M N -0.723 118.844 119.600 -0.056 0.000 2.159 432 M HA -0.101 4.372 4.480 -0.012 0.000 0.263 432 M C 1.512 177.798 176.300 -0.023 0.000 1.063 432 M CA 1.528 56.797 55.300 -0.051 0.000 1.110 432 M CB 0.050 32.611 32.600 -0.064 0.000 1.374 432 M HN 0.207 nan 8.290 nan 0.000 0.411 433 M N -1.022 118.569 119.600 -0.015 0.000 2.428 433 M HA 0.208 4.681 4.480 -0.012 0.000 0.239 433 M C 0.949 177.245 176.300 -0.006 0.000 1.121 433 M CA 0.516 55.816 55.300 -0.001 0.000 1.019 433 M CB 0.367 32.971 32.600 0.007 0.000 1.485 433 M HN 0.516 nan 8.290 nan 0.000 0.484 434 G N 1.577 110.367 108.800 -0.016 0.000 2.198 434 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.260 434 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.260 434 G C 0.012 174.901 174.900 -0.018 0.000 1.025 434 G CA -0.222 44.867 45.100 -0.018 0.000 0.769 434 G HN 0.335 nan 8.290 nan 0.000 0.507 435 V N 1.071 120.972 119.914 -0.020 0.000 2.673 435 V HA 0.401 4.514 4.120 -0.012 0.000 0.303 435 V C 0.974 177.054 176.094 -0.023 0.000 1.046 435 V CA 1.159 63.446 62.300 -0.022 0.000 1.126 435 V CB 0.985 32.791 31.823 -0.027 0.000 0.934 435 V HN 0.773 nan 8.190 nan 0.000 0.487 436 K N 2.802 123.189 120.400 -0.021 0.000 2.261 436 K HA 0.820 5.133 4.320 -0.012 0.000 0.242 436 K C -0.778 175.810 176.600 -0.021 0.000 1.083 436 K CA -0.699 55.575 56.287 -0.022 0.000 0.880 436 K CB 2.016 34.505 32.500 -0.019 0.000 1.353 436 K HN 0.586 nan 8.250 nan 0.000 0.486 437 D N 0.000 120.388 120.400 -0.020 0.000 6.856 437 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 437 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 437 D CB 0.000 40.789 40.800 -0.017 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683