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 1tfy_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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 0.801 121.173 120.400 -0.047 0.000 6.320 2 K HA -0.083 4.236 4.320 -0.001 0.000 0.744 2 K C 0.406 176.981 176.600 -0.041 0.000 1.766 2 K CA 0.715 56.975 56.287 -0.045 0.000 1.669 2 K CB -1.178 31.306 32.500 -0.027 0.000 2.014 2 K HN 0.436 nan 8.250 nan 0.000 0.322 3 V N 2.862 122.733 119.914 -0.071 0.000 2.233 3 V HA -0.352 3.767 4.120 -0.001 0.000 0.256 3 V C 2.270 178.379 176.094 0.026 0.000 1.069 3 V CA 2.722 64.990 62.300 -0.053 0.000 1.054 3 V CB -0.399 31.380 31.823 -0.073 0.000 0.664 3 V HN 0.780 nan 8.190 nan 0.000 0.453 4 E N 0.041 120.250 120.200 0.016 0.000 2.209 4 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 4 E C 2.120 178.732 176.600 0.020 0.000 0.993 4 E CA 1.522 57.939 56.400 0.028 0.000 0.819 4 E CB -0.230 29.477 29.700 0.011 0.000 0.745 4 E HN 0.911 nan 8.360 nan 0.000 0.477 5 E N -0.644 119.562 120.200 0.010 0.000 2.158 5 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 5 E C 1.800 178.404 176.600 0.007 0.000 0.982 5 E CA 0.818 57.219 56.400 0.002 0.000 0.823 5 E CB -0.296 29.402 29.700 -0.002 0.000 0.766 5 E HN 0.217 nan 8.360 nan 0.000 0.468 6 I N 1.395 121.987 120.570 0.036 0.000 2.226 6 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 6 I C 2.356 178.477 176.117 0.005 0.000 1.100 6 I CA 1.103 62.440 61.300 0.063 0.000 1.374 6 I CB -0.250 37.842 38.000 0.154 0.000 1.057 6 I HN 0.190 nan 8.210 nan 0.000 0.413 7 L N -0.143 121.096 121.223 0.027 0.000 2.042 7 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 7 L C 2.534 179.309 176.870 -0.158 0.000 1.076 7 L CA 1.697 56.484 54.840 -0.088 0.000 0.749 7 L CB -0.792 41.281 42.059 0.023 0.000 0.893 7 L HN 0.303 nan 8.230 nan 0.000 0.432 8 E N 0.862 121.011 120.200 -0.085 0.000 2.070 8 E HA -0.265 4.084 4.350 -0.001 0.000 0.197 8 E C 2.087 178.622 176.600 -0.109 0.000 1.004 8 E CA 1.689 58.038 56.400 -0.085 0.000 0.805 8 E CB 0.105 29.776 29.700 -0.048 0.000 0.744 8 E HN 0.187 nan 8.360 nan 0.000 0.451 9 K N -0.252 120.090 120.400 -0.098 0.000 2.217 9 K HA 0.066 4.386 4.320 -0.001 0.000 0.202 9 K C 1.790 178.297 176.600 -0.155 0.000 1.051 9 K CA 0.983 57.214 56.287 -0.093 0.000 0.952 9 K CB -0.143 32.329 32.500 -0.048 0.000 0.736 9 K HN 0.245 nan 8.250 nan 0.000 0.453 10 A N 0.676 123.330 122.820 -0.277 0.000 1.930 10 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 10 A C 1.997 179.339 177.584 -0.403 0.000 1.175 10 A CA 1.079 52.817 52.037 -0.498 0.000 0.627 10 A CB -0.621 17.673 19.000 -1.176 0.000 0.815 10 A HN 0.187 nan 8.150 nan 0.000 0.443 11 L N -0.689 120.343 121.223 -0.318 0.000 2.051 11 L HA -0.291 4.049 4.340 -0.001 0.000 0.214 11 L C 2.588 179.357 176.870 -0.168 0.000 1.076 11 L CA 2.056 56.757 54.840 -0.232 0.000 0.758 11 L CB -0.556 41.399 42.059 -0.174 0.000 0.890 11 L HN 0.530 nan 8.230 nan 0.000 0.433 12 E N -0.077 120.042 120.200 -0.135 0.000 2.118 12 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 12 E C 2.170 178.725 176.600 -0.075 0.000 0.992 12 E CA 0.907 57.254 56.400 -0.089 0.000 0.804 12 E CB 0.082 29.741 29.700 -0.067 0.000 0.741 12 E HN 0.352 nan 8.360 nan 0.000 0.458 13 L N -0.001 121.167 121.223 -0.091 0.000 2.395 13 L HA -0.032 4.307 4.340 -0.001 0.000 0.218 13 L C 1.964 178.803 176.870 -0.053 0.000 1.130 13 L CA 0.714 55.523 54.840 -0.051 0.000 0.826 13 L CB 0.211 42.249 42.059 -0.034 0.000 0.941 13 L HN 0.165 nan 8.230 nan 0.000 0.451 14 V N -0.859 118.993 119.914 -0.104 0.000 3.307 14 V HA 0.159 4.278 4.120 -0.001 0.000 0.244 14 V C 0.963 176.977 176.094 -0.133 0.000 1.196 14 V CA 0.087 62.321 62.300 -0.109 0.000 1.132 14 V CB 1.172 32.901 31.823 -0.157 0.000 0.875 14 V HN 0.037 nan 8.190 nan 0.000 0.468 15 I N 2.293 122.776 120.570 -0.144 0.000 2.365 15 I HA 0.294 4.464 4.170 -0.001 0.000 0.291 15 I C -2.290 173.739 176.117 -0.147 0.000 1.004 15 I CA -1.914 59.277 61.300 -0.181 0.000 1.311 15 I CB 1.217 39.118 38.000 -0.165 0.000 1.401 15 I HN 0.097 nan 8.210 nan 0.000 0.491 16 P HA -0.019 nan 4.420 nan 0.000 0.264 16 P C -0.812 176.473 177.300 -0.025 0.000 1.193 16 P CA -0.129 62.922 63.100 -0.080 0.000 0.763 16 P CB 0.277 31.883 31.700 -0.157 0.000 0.810 17 D N 2.624 123.047 120.400 0.037 0.000 2.377 17 D HA -0.032 4.607 4.640 -0.001 0.000 0.245 17 D C 0.964 177.302 176.300 0.062 0.000 1.196 17 D CA -0.361 53.660 54.000 0.035 0.000 0.962 17 D CB 0.856 41.679 40.800 0.039 0.000 1.127 17 D HN 0.274 nan 8.370 nan 0.000 0.471 18 E N 0.264 120.492 120.200 0.046 0.000 2.108 18 E HA -0.312 4.037 4.350 -0.001 0.000 0.203 18 E C 1.519 178.168 176.600 0.080 0.000 1.022 18 E CA 1.863 58.297 56.400 0.056 0.000 0.823 18 E CB -0.122 29.601 29.700 0.038 0.000 0.744 18 E HN 0.635 nan 8.360 nan 0.000 0.456 19 E N 0.925 121.170 120.200 0.076 0.000 2.031 19 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 19 E C 2.047 178.713 176.600 0.110 0.000 0.994 19 E CA 1.927 58.375 56.400 0.080 0.000 0.800 19 E CB -0.374 29.365 29.700 0.065 0.000 0.752 19 E HN 0.325 nan 8.360 nan 0.000 0.447 20 E N -0.438 119.845 120.200 0.140 0.000 2.110 20 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 20 E C 2.117 178.884 176.600 0.278 0.000 0.988 20 E CA 1.115 57.632 56.400 0.194 0.000 0.804 20 E CB -0.063 29.777 29.700 0.234 0.000 0.745 20 E HN 0.239 nan 8.360 nan 0.000 0.458 21 V N 1.713 121.814 119.914 0.311 0.000 2.343 21 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 21 V C 2.258 178.534 176.094 0.303 0.000 1.051 21 V CA 2.470 65.022 62.300 0.419 0.000 1.036 21 V CB -0.301 31.695 31.823 0.289 0.000 0.654 21 V HN 0.342 nan 8.190 nan 0.000 0.451 22 R N 0.235 120.850 120.500 0.192 0.000 2.317 22 R HA 0.104 4.444 4.340 -0.001 0.000 0.208 22 R C 1.905 178.269 176.300 0.108 0.000 0.914 22 R CA 0.977 57.163 56.100 0.143 0.000 1.060 22 R CB -0.570 29.792 30.300 0.104 0.000 1.015 22 R HN 0.470 nan 8.270 nan 0.000 0.498 23 K N 0.729 121.195 120.400 0.110 0.000 2.103 23 K HA -0.006 4.314 4.320 -0.001 0.000 0.204 23 K C 1.622 178.241 176.600 0.032 0.000 1.052 23 K CA 1.558 57.884 56.287 0.065 0.000 0.945 23 K CB -0.322 32.218 32.500 0.067 0.000 0.722 23 K HN 0.353 nan 8.250 nan 0.000 0.443 24 G N 0.430 109.259 108.800 0.048 0.000 2.539 24 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.215 24 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.215 24 G C 1.446 176.352 174.900 0.010 0.000 1.141 24 G CA -0.161 44.899 45.100 -0.067 0.000 0.806 24 G HN 0.178 nan 8.290 nan 0.000 0.533 25 R N 0.332 120.936 120.500 0.174 0.000 2.075 25 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 25 R C 2.401 178.761 176.300 0.101 0.000 1.126 25 R CA 1.327 57.550 56.100 0.205 0.000 0.963 25 R CB -0.153 30.263 30.300 0.193 0.000 0.858 25 R HN 0.420 nan 8.270 nan 0.000 0.435 26 E N -0.043 120.195 120.200 0.064 0.000 2.150 26 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 26 E C 1.851 178.458 176.600 0.010 0.000 0.985 26 E CA 1.019 57.440 56.400 0.035 0.000 0.814 26 E CB 0.013 29.730 29.700 0.029 0.000 0.752 26 E HN 0.334 nan 8.360 nan 0.000 0.466 27 A N 1.287 124.096 122.820 -0.018 0.000 1.929 27 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 27 A C 2.066 179.623 177.584 -0.044 0.000 1.176 27 A CA 1.101 53.104 52.037 -0.057 0.000 0.628 27 A CB -0.274 18.657 19.000 -0.116 0.000 0.816 27 A HN 0.195 nan 8.150 nan 0.000 0.444 28 E N 0.152 120.338 120.200 -0.024 0.000 2.110 28 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 28 E C 1.767 178.428 176.600 0.102 0.000 0.988 28 E CA 1.437 57.894 56.400 0.095 0.000 0.804 28 E CB -0.095 29.713 29.700 0.180 0.000 0.745 28 E HN 0.768 nan 8.360 nan 0.000 0.458 29 E N 0.072 120.304 120.200 0.054 0.000 2.072 29 E HA -0.178 4.172 4.350 -0.001 0.000 0.190 29 E C 1.981 178.600 176.600 0.031 0.000 0.982 29 E CA 0.965 57.387 56.400 0.036 0.000 0.803 29 E CB 0.003 29.722 29.700 0.031 0.000 0.755 29 E HN 0.132 nan 8.360 nan 0.000 0.453 30 E N 0.931 121.142 120.200 0.019 0.000 2.204 30 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 30 E C 1.829 178.429 176.600 -0.001 0.000 0.989 30 E CA 0.399 56.802 56.400 0.005 0.000 0.824 30 E CB -0.011 29.685 29.700 -0.007 0.000 0.756 30 E HN 0.116 nan 8.360 nan 0.000 0.477 31 L N 0.444 121.674 121.223 0.012 0.000 2.072 31 L HA -0.002 4.338 4.340 -0.001 0.000 0.205 31 L C 2.134 179.012 176.870 0.013 0.000 1.079 31 L CA 1.570 56.408 54.840 -0.003 0.000 0.752 31 L CB -0.263 41.799 42.059 0.005 0.000 0.906 31 L HN 0.005 nan 8.230 nan 0.000 0.436 32 R N -0.790 119.773 120.500 0.104 0.000 2.073 32 R HA -0.181 4.159 4.340 -0.001 0.000 0.234 32 R C 2.437 178.775 176.300 0.063 0.000 1.134 32 R CA 1.660 57.819 56.100 0.098 0.000 0.952 32 R CB -0.484 29.867 30.300 0.086 0.000 0.850 32 R HN 0.326 nan 8.270 nan 0.000 0.433 33 R N 0.898 121.423 120.500 0.040 0.000 2.096 33 R HA -0.158 4.181 4.340 -0.001 0.000 0.240 33 R C 2.257 178.566 176.300 0.015 0.000 1.139 33 R CA 1.753 57.871 56.100 0.029 0.000 0.952 33 R CB -0.059 30.251 30.300 0.017 0.000 0.854 33 R HN 0.152 nan 8.270 nan 0.000 0.436 34 R N -0.236 120.257 120.500 -0.011 0.000 2.148 34 R HA -0.026 4.313 4.340 -0.001 0.000 0.223 34 R C 2.206 178.482 176.300 -0.039 0.000 1.088 34 R CA 0.886 56.969 56.100 -0.028 0.000 0.985 34 R CB -0.001 30.270 30.300 -0.047 0.000 0.880 34 R HN 0.285 nan 8.270 nan 0.000 0.451 35 L N -0.051 121.131 121.223 -0.068 0.000 2.145 35 L HA -0.075 4.264 4.340 -0.001 0.000 0.201 35 L C 1.637 178.558 176.870 0.085 0.000 1.075 35 L CA 0.756 55.542 54.840 -0.089 0.000 0.773 35 L CB -0.294 41.493 42.059 -0.454 0.000 0.936 35 L HN 0.041 nan 8.230 nan 0.000 0.451 36 D N 0.726 121.217 120.400 0.152 0.000 2.133 36 D HA -0.242 4.398 4.640 -0.001 0.000 0.195 36 D C 1.895 178.250 176.300 0.091 0.000 0.997 36 D CA 1.684 55.786 54.000 0.170 0.000 0.840 36 D CB -0.090 40.790 40.800 0.134 0.000 0.947 36 D HN 0.555 nan 8.370 nan 0.000 0.452 37 E N 0.324 120.558 120.200 0.057 0.000 2.478 37 E HA -0.069 4.281 4.350 -0.001 0.000 0.198 37 E C 1.690 178.310 176.600 0.032 0.000 1.046 37 E CA 0.298 56.719 56.400 0.036 0.000 0.870 37 E CB -0.221 29.492 29.700 0.023 0.000 0.818 37 E HN 0.303 nan 8.360 nan 0.000 0.527 38 L N 0.462 121.708 121.223 0.039 0.000 2.607 38 L HA 0.259 4.598 4.340 -0.001 0.000 0.228 38 L C 1.339 178.238 176.870 0.048 0.000 1.123 38 L CA 0.229 55.090 54.840 0.036 0.000 0.890 38 L CB -0.060 42.014 42.059 0.024 0.000 1.103 38 L HN 0.370 nan 8.230 nan 0.000 0.468 39 G N 1.244 110.079 108.800 0.058 0.000 2.269 39 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.277 39 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.277 39 G C 0.155 175.079 174.900 0.041 0.000 1.008 39 G CA 0.704 45.833 45.100 0.048 0.000 0.774 39 G HN 0.239 nan 8.290 nan 0.000 0.511 40 V N -0.444 119.508 119.914 0.063 0.000 2.716 40 V HA 0.567 4.686 4.120 -0.001 0.000 0.304 40 V C 0.518 176.635 176.094 0.039 0.000 1.053 40 V CA -0.948 61.364 62.300 0.020 0.000 0.984 40 V CB 1.562 33.380 31.823 -0.008 0.000 1.021 40 V HN 0.355 nan 8.190 nan 0.000 0.467 41 E N 4.396 124.542 120.200 -0.089 0.000 2.283 41 E HA 0.431 4.781 4.350 -0.001 0.000 0.278 41 E C -1.685 174.879 176.600 -0.059 0.000 1.027 41 E CA -0.055 56.259 56.400 -0.143 0.000 0.843 41 E CB 1.425 31.018 29.700 -0.177 0.000 1.062 41 E HN 0.659 nan 8.360 nan 0.000 0.401 42 Y N -1.343 118.921 120.300 -0.060 0.000 2.609 42 Y HA 0.576 5.125 4.550 -0.001 0.000 0.336 42 Y C -1.146 174.796 175.900 0.072 0.000 1.129 42 Y CA -1.343 56.753 58.100 -0.007 0.000 1.040 42 Y CB 0.645 39.119 38.460 0.022 0.000 1.310 42 Y HN 0.186 nan 8.280 nan 0.000 0.460 43 V N -0.767 119.308 119.914 0.267 0.000 2.823 43 V HA 0.650 4.769 4.120 -0.001 0.000 0.312 43 V C -1.101 175.235 176.094 0.404 0.000 1.072 43 V CA -1.060 61.404 62.300 0.274 0.000 0.937 43 V CB 1.855 33.732 31.823 0.091 0.000 1.013 43 V HN 0.693 nan 8.190 nan 0.000 0.430 44 F N 2.905 122.906 119.950 0.085 0.000 2.396 44 F HA 0.747 5.274 4.527 -0.001 0.000 0.343 44 F C 0.561 176.227 175.800 -0.223 0.000 1.104 44 F CA -0.326 57.690 58.000 0.027 0.000 1.161 44 F CB 1.672 40.729 39.000 0.094 0.000 1.146 44 F HN 0.704 nan 8.300 nan 0.000 0.522 45 V N 0.183 120.055 119.914 -0.070 0.000 3.156 45 V HA 1.047 5.166 4.120 -0.001 0.000 0.311 45 V C 0.118 176.195 176.094 -0.028 0.000 1.208 45 V CA -0.340 61.793 62.300 -0.278 0.000 1.063 45 V CB 1.076 32.703 31.823 -0.328 0.000 1.098 45 V HN 1.347 nan 8.190 nan 0.000 0.452 46 G N 0.824 109.650 108.800 0.044 0.000 2.584 46 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.229 46 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.229 46 G C 0.786 175.836 174.900 0.250 0.000 1.320 46 G CA 0.602 45.797 45.100 0.159 0.000 0.891 46 G HN 1.647 nan 8.290 nan 0.000 0.573 47 S N -1.257 114.615 115.700 0.286 0.000 2.372 47 S HA -0.192 4.278 4.470 -0.001 0.000 0.227 47 S C 1.873 176.760 174.600 0.479 0.000 1.044 47 S CA 2.683 61.113 58.200 0.382 0.000 1.050 47 S CB -0.397 63.055 63.200 0.420 0.000 0.901 47 S HN 0.671 nan 8.310 nan 0.000 0.447 48 Y N 1.491 121.948 120.300 0.261 0.000 2.206 48 Y HA 0.087 4.636 4.550 -0.001 0.000 0.292 48 Y C 2.342 178.419 175.900 0.295 0.000 1.123 48 Y CA 0.947 59.180 58.100 0.222 0.000 1.142 48 Y CB -0.796 37.631 38.460 -0.054 0.000 1.006 48 Y HN 0.221 nan 8.280 nan 0.000 0.518 49 A N 0.533 123.537 122.820 0.307 0.000 1.858 49 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 49 A C 2.220 179.940 177.584 0.225 0.000 1.190 49 A CA 1.935 54.111 52.037 0.232 0.000 0.617 49 A CB -0.654 18.412 19.000 0.110 0.000 0.827 49 A HN 0.486 nan 8.150 nan 0.000 0.443 50 R N -0.942 119.734 120.500 0.292 0.000 2.316 50 R HA -0.010 4.329 4.340 -0.001 0.000 0.202 50 R C 0.176 176.576 176.300 0.166 0.000 1.029 50 R CA 0.485 56.739 56.100 0.257 0.000 1.018 50 R CB -0.173 30.298 30.300 0.286 0.000 0.888 50 R HN 0.628 nan 8.270 nan 0.000 0.471 51 N N 0.830 119.639 118.700 0.181 0.000 2.727 51 N HA -0.148 4.591 4.740 -0.001 0.000 0.251 51 N C -0.251 175.289 175.510 0.050 0.000 1.040 51 N CA 1.206 54.342 53.050 0.144 0.000 0.712 51 N CB -0.639 37.861 38.487 0.022 0.000 0.912 51 N HN 0.429 nan 8.380 nan 0.000 0.545 52 T N -3.717 110.931 114.554 0.157 0.000 3.040 52 T HA 0.151 4.500 4.350 -0.001 0.000 0.266 52 T C 0.769 175.526 174.700 0.096 0.000 1.005 52 T CA -0.188 61.958 62.100 0.077 0.000 0.906 52 T CB -0.380 68.570 68.868 0.135 0.000 1.082 52 T HN 0.399 nan 8.240 nan 0.000 0.531 53 W N 2.087 123.444 121.300 0.095 0.000 2.209 53 W HA 0.520 5.179 4.660 -0.001 0.000 0.344 53 W C -0.287 176.278 176.519 0.076 0.000 1.285 53 W CA -1.544 55.871 57.345 0.118 0.000 1.267 53 W CB 0.180 29.741 29.460 0.169 0.000 1.167 53 W HN 0.086 nan 8.180 nan 0.000 0.574 54 L N 4.109 125.452 121.223 0.199 0.000 2.439 54 L HA 0.245 4.584 4.340 -0.001 0.000 0.261 54 L C 0.795 177.736 176.870 0.119 0.000 1.153 54 L CA -0.526 54.341 54.840 0.045 0.000 0.808 54 L CB 0.467 42.559 42.059 0.054 0.000 1.126 54 L HN 0.471 nan 8.230 nan 0.000 0.460 55 K N 2.212 122.627 120.400 0.024 0.000 2.447 55 K HA 0.152 4.472 4.320 -0.001 0.000 0.281 55 K C 0.741 177.441 176.600 0.166 0.000 1.031 55 K CA 1.039 57.378 56.287 0.086 0.000 1.019 55 K CB -0.086 32.429 32.500 0.024 0.000 0.918 55 K HN 0.877 nan 8.250 nan 0.000 0.476 56 G N 2.851 111.789 108.800 0.231 0.000 2.143 56 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.249 56 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.249 56 G C 0.194 175.217 174.900 0.205 0.000 0.981 56 G CA 0.555 45.769 45.100 0.190 0.000 0.665 56 G HN 0.507 nan 8.290 nan 0.000 0.528 57 S N -0.393 115.487 115.700 0.300 0.000 2.711 57 S HA 0.392 4.861 4.470 -0.001 0.000 0.247 57 S C 0.213 174.944 174.600 0.219 0.000 1.079 57 S CA -0.320 58.041 58.200 0.267 0.000 1.050 57 S CB 0.729 64.110 63.200 0.301 0.000 0.885 57 S HN 0.743 nan 8.310 nan 0.000 0.498 58 L N 3.238 124.516 121.223 0.092 0.000 2.500 58 L HA 0.382 4.722 4.340 -0.001 0.000 0.272 58 L C 0.013 176.761 176.870 -0.204 0.000 1.149 58 L CA 1.004 55.679 54.840 -0.275 0.000 0.897 58 L CB 0.097 42.013 42.059 -0.240 0.000 1.178 58 L HN 0.279 nan 8.230 nan 0.000 0.473 59 E N 5.140 125.190 120.200 -0.249 0.000 2.311 59 E HA 0.344 4.694 4.350 -0.001 0.000 0.281 59 E C -1.405 175.080 176.600 -0.191 0.000 0.905 59 E CA -0.751 55.558 56.400 -0.152 0.000 0.778 59 E CB 1.056 30.756 29.700 0.000 0.000 1.240 59 E HN 0.533 nan 8.360 nan 0.000 0.410 60 I N 3.046 123.449 120.570 -0.279 0.000 2.428 60 I HA 0.283 4.453 4.170 -0.001 0.000 0.289 60 I C -0.112 175.897 176.117 -0.179 0.000 1.019 60 I CA -0.107 61.012 61.300 -0.301 0.000 1.351 60 I CB 0.844 38.580 38.000 -0.440 0.000 1.412 60 I HN 0.557 nan 8.210 nan 0.000 0.513 61 D N 5.653 125.980 120.400 -0.122 0.000 2.408 61 D HA 0.396 5.035 4.640 -0.001 0.000 0.243 61 D C -0.853 175.356 176.300 -0.152 0.000 1.075 61 D CA -0.199 53.772 54.000 -0.048 0.000 0.832 61 D CB 3.039 43.903 40.800 0.107 0.000 1.162 61 D HN 0.099 nan 8.370 nan 0.000 0.515 62 V N 3.611 123.415 119.914 -0.184 0.000 2.407 62 V HA 0.309 4.428 4.120 -0.001 0.000 0.291 62 V C -0.636 175.477 176.094 0.031 0.000 1.018 62 V CA -0.706 61.459 62.300 -0.226 0.000 0.842 62 V CB 1.152 32.660 31.823 -0.524 0.000 0.996 62 V HN 0.347 nan 8.190 nan 0.000 0.426 63 F N 5.073 124.972 119.950 -0.086 0.000 2.405 63 F HA 0.548 5.074 4.527 -0.001 0.000 0.355 63 F C 0.305 176.101 175.800 -0.006 0.000 1.121 63 F CA -0.742 57.238 58.000 -0.033 0.000 1.112 63 F CB 1.287 40.273 39.000 -0.023 0.000 1.126 63 F HN 0.238 nan 8.300 nan 0.000 0.481 64 L N 4.900 126.152 121.223 0.049 0.000 2.349 64 L HA 0.301 4.641 4.340 -0.001 0.000 0.275 64 L C -0.670 176.096 176.870 -0.174 0.000 1.115 64 L CA -0.650 54.135 54.840 -0.093 0.000 0.820 64 L CB 0.727 42.694 42.059 -0.153 0.000 1.135 64 L HN 0.388 nan 8.230 nan 0.000 0.445 65 L N 4.344 125.376 121.223 -0.318 0.000 2.297 65 L HA 0.399 4.738 4.340 -0.001 0.000 0.277 65 L C -0.518 176.101 176.870 -0.419 0.000 1.040 65 L CA 0.277 54.978 54.840 -0.231 0.000 0.867 65 L CB 0.204 42.191 42.059 -0.119 0.000 1.244 65 L HN 0.256 nan 8.230 nan 0.000 0.433 66 F N 4.109 123.958 119.950 -0.169 0.000 2.385 66 F HA 0.511 5.038 4.527 -0.001 0.000 0.336 66 F C -1.649 173.912 175.800 -0.399 0.000 1.100 66 F CA -2.267 55.495 58.000 -0.396 0.000 1.116 66 F CB 0.608 39.307 39.000 -0.501 0.000 1.166 66 F HN 0.300 nan 8.300 nan 0.000 0.511 67 P HA 0.004 nan 4.420 nan 0.000 0.268 67 P C -0.105 177.173 177.300 -0.036 0.000 1.205 67 P CA -0.166 62.808 63.100 -0.210 0.000 0.771 67 P CB 0.565 32.134 31.700 -0.219 0.000 0.858 68 E N 1.097 121.356 120.200 0.099 0.000 2.505 68 E HA -0.128 4.221 4.350 -0.001 0.000 0.197 68 E C -0.115 176.496 176.600 0.019 0.000 1.111 68 E CA 0.633 57.075 56.400 0.070 0.000 0.887 68 E CB -0.434 29.223 29.700 -0.072 0.000 0.913 68 E HN 0.404 nan 8.360 nan 0.000 0.517 69 E N -0.139 120.150 120.200 0.147 0.000 2.465 69 E HA 0.149 4.499 4.350 -0.001 0.000 0.195 69 E C -0.241 176.601 176.600 0.404 0.000 1.028 69 E CA -0.237 56.284 56.400 0.201 0.000 0.899 69 E CB 0.057 29.863 29.700 0.176 0.000 1.032 69 E HN 0.154 nan 8.360 nan 0.000 0.468 70 F N 1.372 121.468 119.950 0.244 0.000 2.192 70 F HA 0.354 4.881 4.527 -0.001 0.000 0.187 70 F C 1.072 176.974 175.800 0.169 0.000 0.671 70 F CA -0.794 57.322 58.000 0.194 0.000 1.101 70 F CB -0.429 38.666 39.000 0.158 0.000 2.219 70 F HN -0.130 nan 8.300 nan 0.000 0.677 71 S N -1.560 114.347 115.700 0.345 0.000 2.537 71 S HA 0.272 4.741 4.470 -0.001 0.000 0.271 71 S C -0.272 174.413 174.600 0.142 0.000 1.148 71 S CA -1.011 57.314 58.200 0.209 0.000 0.868 71 S CB 1.763 65.004 63.200 0.069 0.000 1.115 71 S HN 0.445 nan 8.310 nan 0.000 0.461 72 K N 0.071 120.562 120.400 0.151 0.000 2.675 72 K HA -0.069 4.250 4.320 -0.001 0.000 0.194 72 K C 0.233 176.805 176.600 -0.046 0.000 1.029 72 K CA 1.217 57.534 56.287 0.050 0.000 0.980 72 K CB -0.127 32.466 32.500 0.154 0.000 0.803 72 K HN 0.659 nan 8.250 nan 0.000 0.493 73 E N -1.643 118.522 120.200 -0.058 0.000 2.444 73 E HA 0.028 4.377 4.350 -0.001 0.000 0.209 73 E C 1.010 177.520 176.600 -0.150 0.000 0.806 73 E CA 0.043 56.394 56.400 -0.082 0.000 1.240 73 E CB 0.278 29.953 29.700 -0.042 0.000 1.238 73 E HN 0.172 nan 8.360 nan 0.000 0.591 74 E N 1.259 121.354 120.200 -0.174 0.000 2.021 74 E HA -0.086 4.264 4.350 -0.001 0.000 0.189 74 E C 1.886 178.271 176.600 -0.358 0.000 0.980 74 E CA 0.951 57.173 56.400 -0.296 0.000 0.803 74 E CB -0.006 29.423 29.700 -0.451 0.000 0.766 74 E HN 0.150 nan 8.360 nan 0.000 0.449 75 L N 0.684 121.727 121.223 -0.301 0.000 2.261 75 L HA -0.068 4.271 4.340 -0.001 0.000 0.216 75 L C 1.873 178.315 176.870 -0.713 0.000 1.114 75 L CA 1.671 56.086 54.840 -0.707 0.000 0.777 75 L CB -1.037 40.575 42.059 -0.745 0.000 0.910 75 L HN 0.034 nan 8.230 nan 0.000 0.440 76 R N 0.707 120.933 120.500 -0.457 0.000 2.073 76 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 76 R C 2.207 178.357 176.300 -0.250 0.000 1.120 76 R CA 1.568 57.472 56.100 -0.326 0.000 0.967 76 R CB -0.167 29.999 30.300 -0.222 0.000 0.862 76 R HN 0.689 nan 8.270 nan 0.000 0.436 77 E N -0.162 119.893 120.200 -0.241 0.000 2.086 77 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 77 E C 1.858 178.354 176.600 -0.175 0.000 0.975 77 E CA 0.325 56.618 56.400 -0.178 0.000 0.813 77 E CB 0.181 29.787 29.700 -0.157 0.000 0.768 77 E HN 0.099 nan 8.360 nan 0.000 0.457 78 R N 0.001 120.359 120.500 -0.237 0.000 2.092 78 R HA -0.058 4.282 4.340 -0.001 0.000 0.231 78 R C 2.373 178.650 176.300 -0.039 0.000 1.119 78 R CA 1.101 57.124 56.100 -0.127 0.000 0.970 78 R CB -0.842 29.402 30.300 -0.094 0.000 0.864 78 R HN 0.253 nan 8.270 nan 0.000 0.440 79 G N 1.263 109.938 108.800 -0.208 0.000 2.418 79 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 79 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 79 G C 1.396 176.289 174.900 -0.012 0.000 1.158 79 G CA 0.324 45.433 45.100 0.014 0.000 0.771 79 G HN 0.101 nan 8.290 nan 0.000 0.545 80 L N 0.544 121.713 121.223 -0.089 0.000 2.056 80 L HA 0.057 4.396 4.340 -0.001 0.000 0.207 80 L C 2.727 179.522 176.870 -0.126 0.000 1.078 80 L CA 1.349 56.120 54.840 -0.113 0.000 0.749 80 L CB -0.715 41.268 42.059 -0.127 0.000 0.901 80 L HN 0.274 nan 8.230 nan 0.000 0.433 81 E N -0.320 119.825 120.200 -0.092 0.000 2.070 81 E HA -0.260 4.090 4.350 -0.001 0.000 0.197 81 E C 2.233 178.787 176.600 -0.076 0.000 1.004 81 E CA 1.791 58.141 56.400 -0.082 0.000 0.805 81 E CB -0.235 29.439 29.700 -0.044 0.000 0.744 81 E HN 0.483 nan 8.360 nan 0.000 0.451 82 I N 0.301 120.859 120.570 -0.020 0.000 2.353 82 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 82 I C 2.552 178.621 176.117 -0.081 0.000 1.119 82 I CA 0.977 62.265 61.300 -0.020 0.000 1.417 82 I CB -0.445 37.585 38.000 0.050 0.000 1.078 82 I HN 0.107 nan 8.210 nan 0.000 0.421 83 G N 1.135 109.878 108.800 -0.094 0.000 2.433 83 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 83 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 83 G C 1.721 176.483 174.900 -0.230 0.000 1.186 83 G CA 0.494 45.514 45.100 -0.134 0.000 0.779 83 G HN 0.281 nan 8.290 nan 0.000 0.543 84 K N 0.607 120.790 120.400 -0.362 0.000 2.152 84 K HA 0.012 4.332 4.320 -0.001 0.000 0.206 84 K C 2.492 178.842 176.600 -0.416 0.000 1.048 84 K CA 1.019 56.887 56.287 -0.699 0.000 0.933 84 K CB -0.131 31.871 32.500 -0.831 0.000 0.721 84 K HN 0.295 nan 8.250 nan 0.000 0.447 85 A N 0.470 123.150 122.820 -0.234 0.000 2.278 85 A HA 0.097 4.417 4.320 -0.001 0.000 0.212 85 A C 1.527 179.053 177.584 -0.096 0.000 1.213 85 A CA 0.291 52.247 52.037 -0.135 0.000 0.840 85 A CB 0.402 19.346 19.000 -0.094 0.000 0.866 85 A HN 0.068 nan 8.150 nan 0.000 0.489 86 V N -0.603 119.244 119.914 -0.111 0.000 3.485 86 V HA 0.273 4.393 4.120 -0.001 0.000 0.280 86 V C 0.064 176.107 176.094 -0.086 0.000 1.495 86 V CA 0.250 62.493 62.300 -0.095 0.000 1.018 86 V CB 0.230 31.983 31.823 -0.116 0.000 0.818 86 V HN 0.440 nan 8.190 nan 0.000 0.436 87 L N -0.082 121.097 121.223 -0.074 0.000 2.331 87 L HA 0.514 4.853 4.340 -0.001 0.000 0.275 87 L C 1.026 177.902 176.870 0.010 0.000 1.022 87 L CA -0.675 54.138 54.840 -0.045 0.000 0.812 87 L CB 1.162 43.197 42.059 -0.040 0.000 1.257 87 L HN 0.012 nan 8.230 nan 0.000 0.435 88 D N 0.691 121.089 120.400 -0.004 0.000 2.087 88 D HA -0.097 4.542 4.640 -0.001 0.000 0.192 88 D C 0.781 177.105 176.300 0.040 0.000 0.993 88 D CA 1.521 55.527 54.000 0.009 0.000 0.828 88 D CB 0.139 40.930 40.800 -0.014 0.000 0.968 88 D HN 0.603 nan 8.370 nan 0.000 0.448 89 S N -0.796 114.921 115.700 0.029 0.000 2.542 89 S HA 0.596 5.066 4.470 -0.001 0.000 0.293 89 S C -0.858 173.781 174.600 0.064 0.000 1.089 89 S CA -0.982 57.225 58.200 0.012 0.000 0.961 89 S CB 1.954 65.130 63.200 -0.039 0.000 1.062 89 S HN 0.279 nan 8.310 nan 0.000 0.483 90 Y N -0.947 119.325 120.300 -0.045 0.000 2.504 90 Y HA 0.813 5.362 4.550 -0.001 0.000 0.344 90 Y C -0.830 175.053 175.900 -0.028 0.000 1.023 90 Y CA -0.955 57.115 58.100 -0.050 0.000 1.020 90 Y CB 1.054 39.476 38.460 -0.062 0.000 1.282 90 Y HN 0.715 nan 8.280 nan 0.000 0.454 91 E N 3.138 123.399 120.200 0.102 0.000 2.264 91 E HA 0.662 5.011 4.350 -0.001 0.000 0.260 91 E C -1.313 175.333 176.600 0.077 0.000 0.961 91 E CA -1.240 55.188 56.400 0.047 0.000 0.834 91 E CB 2.905 32.633 29.700 0.046 0.000 1.230 91 E HN 0.675 nan 8.360 nan 0.000 0.412 92 I N 1.621 122.197 120.570 0.010 0.000 2.465 92 I HA 0.393 4.563 4.170 -0.001 0.000 0.291 92 I C -0.452 175.583 176.117 -0.137 0.000 1.014 92 I CA -0.676 60.563 61.300 -0.102 0.000 1.093 92 I CB 1.162 39.135 38.000 -0.045 0.000 1.267 92 I HN 0.248 nan 8.210 nan 0.000 0.431 93 R N 5.115 125.389 120.500 -0.377 0.000 2.795 93 R HA 0.549 4.888 4.340 -0.001 0.000 0.275 93 R C -1.859 174.323 176.300 -0.196 0.000 0.981 93 R CA -1.051 54.924 56.100 -0.208 0.000 0.917 93 R CB 1.912 32.051 30.300 -0.267 0.000 1.202 93 R HN 0.339 nan 8.270 nan 0.000 0.469 94 Y N -0.130 120.152 120.300 -0.030 0.000 2.335 94 Y HA 0.554 5.104 4.550 -0.001 0.000 0.338 94 Y C 0.591 176.559 175.900 0.113 0.000 0.977 94 Y CA -0.307 57.826 58.100 0.055 0.000 1.114 94 Y CB 2.044 40.521 38.460 0.028 0.000 1.182 94 Y HN 0.894 nan 8.280 nan 0.000 0.463 95 A N 1.801 124.775 122.820 0.257 0.000 1.748 95 A HA 0.229 4.549 4.320 -0.001 0.000 0.171 95 A C 1.077 178.706 177.584 0.076 0.000 1.736 95 A CA 0.441 52.582 52.037 0.173 0.000 1.179 95 A CB -0.084 19.024 19.000 0.181 0.000 0.961 95 A HN 0.556 nan 8.150 nan 0.000 0.653 96 E N 0.713 120.913 120.200 -0.001 0.000 2.797 96 E HA 0.152 4.501 4.350 -0.001 0.000 0.315 96 E C -0.048 176.445 176.600 -0.177 0.000 0.666 96 E CA -0.036 56.262 56.400 -0.170 0.000 1.587 96 E CB -0.340 29.170 29.700 -0.316 0.000 1.775 96 E HN 0.574 nan 8.360 nan 0.000 0.522 97 H N 1.239 120.338 119.070 0.048 0.000 2.582 97 H HA 0.260 4.815 4.556 -0.001 0.000 0.345 97 H C -1.833 173.494 175.328 -0.002 0.000 1.104 97 H CA -2.072 53.985 56.048 0.014 0.000 1.390 97 H CB -0.162 29.581 29.762 -0.030 0.000 1.461 97 H HN 0.297 nan 8.280 nan 0.000 0.551 98 P HA -0.023 nan 4.420 nan 0.000 0.265 98 P C -0.663 176.573 177.300 -0.106 0.000 1.193 98 P CA 0.591 63.497 63.100 -0.324 0.000 0.765 98 P CB 0.283 31.396 31.700 -0.978 0.000 0.823 99 Y N 0.245 120.417 120.300 -0.212 0.000 2.790 99 Y HA 0.725 5.274 4.550 -0.001 0.000 0.323 99 Y C -1.126 174.709 175.900 -0.107 0.000 1.230 99 Y CA -1.556 56.456 58.100 -0.147 0.000 1.121 99 Y CB 0.686 39.065 38.460 -0.135 0.000 1.328 99 Y HN 0.042 nan 8.280 nan 0.000 0.514 100 V N 1.764 121.644 119.914 -0.057 0.000 2.384 100 V HA 0.286 4.406 4.120 -0.001 0.000 0.287 100 V C -0.751 175.350 176.094 0.011 0.000 1.020 100 V CA -0.442 61.795 62.300 -0.105 0.000 0.850 100 V CB 0.465 32.240 31.823 -0.081 0.000 0.987 100 V HN 0.924 nan 8.190 nan 0.000 0.436 101 H N 2.717 121.699 119.070 -0.147 0.000 2.496 101 H HA 0.873 5.429 4.556 -0.001 0.000 0.342 101 H C 0.278 175.610 175.328 0.007 0.000 1.170 101 H CA 0.892 56.925 56.048 -0.024 0.000 1.274 101 H CB 1.846 31.575 29.762 -0.055 0.000 1.538 101 H HN 0.919 nan 8.280 nan 0.000 0.542 102 G N 0.634 109.073 108.800 -0.601 0.000 2.360 102 G HA2 0.340 4.299 3.960 -0.001 0.000 0.276 102 G HA3 0.340 4.299 3.960 -0.001 0.000 0.276 102 G C -1.901 172.807 174.900 -0.320 0.000 1.256 102 G CA -0.118 44.805 45.100 -0.295 0.000 0.890 102 G HN 0.671 nan 8.290 nan 0.000 0.486 103 V N -0.392 119.428 119.914 -0.157 0.000 2.789 103 V HA 0.758 4.877 4.120 -0.001 0.000 0.311 103 V C -0.574 175.460 176.094 -0.101 0.000 1.073 103 V CA -0.728 61.494 62.300 -0.129 0.000 0.921 103 V CB 1.754 33.529 31.823 -0.079 0.000 1.009 103 V HN 0.806 nan 8.190 nan 0.000 0.426 104 V N 3.590 123.438 119.914 -0.110 0.000 2.525 104 V HA 0.459 4.579 4.120 -0.001 0.000 0.299 104 V C 0.170 176.219 176.094 -0.075 0.000 1.034 104 V CA -1.134 61.113 62.300 -0.088 0.000 0.863 104 V CB 1.548 33.309 31.823 -0.104 0.000 0.999 104 V HN 0.937 nan 8.190 nan 0.000 0.423 105 K N 3.978 124.348 120.400 -0.050 0.000 3.356 105 K HA -0.246 4.074 4.320 -0.001 0.000 0.270 105 K C 1.088 177.665 176.600 -0.039 0.000 0.901 105 K CA 0.891 57.156 56.287 -0.036 0.000 0.688 105 K CB -1.174 31.309 32.500 -0.029 0.000 1.460 105 K HN 1.584 nan 8.250 nan 0.000 0.458 106 G N -1.558 107.218 108.800 -0.040 0.000 2.155 106 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.257 106 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.257 106 G C 0.035 174.905 174.900 -0.049 0.000 0.983 106 G CA 0.148 45.228 45.100 -0.034 0.000 0.676 106 G HN 0.334 nan 8.290 nan 0.000 0.528 107 V N 0.608 120.473 119.914 -0.081 0.000 2.540 107 V HA 0.391 4.510 4.120 -0.001 0.000 0.302 107 V C 0.427 176.436 176.094 -0.142 0.000 1.035 107 V CA -1.093 61.138 62.300 -0.115 0.000 0.873 107 V CB 1.878 33.602 31.823 -0.165 0.000 0.992 107 V HN 0.356 nan 8.190 nan 0.000 0.428 108 E N 2.836 122.960 120.200 -0.127 0.000 2.366 108 E HA 0.361 4.710 4.350 -0.001 0.000 0.266 108 E C -1.009 175.465 176.600 -0.209 0.000 1.015 108 E CA 0.038 56.347 56.400 -0.153 0.000 0.906 108 E CB 1.460 31.144 29.700 -0.027 0.000 0.979 108 E HN 0.425 nan 8.360 nan 0.000 0.443 109 V N 3.429 123.158 119.914 -0.307 0.000 2.876 109 V HA 0.276 4.396 4.120 -0.001 0.000 0.312 109 V C -0.577 175.385 176.094 -0.221 0.000 1.085 109 V CA -1.001 61.145 62.300 -0.256 0.000 0.945 109 V CB 2.435 34.106 31.823 -0.254 0.000 1.017 109 V HN 0.595 nan 8.190 nan 0.000 0.428 110 D N 1.953 122.298 120.400 -0.092 0.000 2.375 110 D HA 0.543 5.183 4.640 -0.001 0.000 0.247 110 D C -1.066 175.199 176.300 -0.059 0.000 1.061 110 D CA -0.182 53.845 54.000 0.045 0.000 0.834 110 D CB 2.680 43.552 40.800 0.119 0.000 1.247 110 D HN 0.250 nan 8.370 nan 0.000 0.489 111 V N 2.644 122.553 119.914 -0.008 0.000 2.325 111 V HA 0.246 4.366 4.120 -0.001 0.000 0.280 111 V C -0.086 175.951 176.094 -0.095 0.000 1.016 111 V CA -0.686 61.556 62.300 -0.097 0.000 0.818 111 V CB 1.643 33.407 31.823 -0.099 0.000 1.019 111 V HN 0.282 nan 8.190 nan 0.000 0.434 112 V N 7.701 127.416 119.914 -0.332 0.000 2.384 112 V HA 0.478 4.597 4.120 -0.001 0.000 0.287 112 V C -2.204 173.681 176.094 -0.348 0.000 1.020 112 V CA -1.998 59.994 62.300 -0.513 0.000 0.850 112 V CB 2.165 33.233 31.823 -1.258 0.000 0.987 112 V HN 0.639 nan 8.190 nan 0.000 0.436 113 P HA 0.413 nan 4.420 nan 0.000 0.279 113 P C -0.709 176.618 177.300 0.046 0.000 1.239 113 P CA -0.090 63.078 63.100 0.114 0.000 0.789 113 P CB 1.257 32.957 31.700 -0.000 0.000 0.933 114 C N 1.715 121.113 119.300 0.164 0.000 3.311 114 C HA 0.539 4.998 4.460 -0.001 0.000 0.325 114 C C -0.784 174.277 174.990 0.119 0.000 1.352 114 C CA -1.121 57.983 59.018 0.142 0.000 1.308 114 C CB 0.164 28.091 27.740 0.311 0.000 1.619 114 C HN 0.504 nan 8.230 nan 0.000 0.469 115 Y N 1.370 121.784 120.300 0.190 0.000 2.336 115 Y HA 0.295 4.844 4.550 -0.001 0.000 0.331 115 Y C 1.839 177.803 175.900 0.107 0.000 1.211 115 Y CA 0.433 58.610 58.100 0.128 0.000 1.346 115 Y CB 0.896 39.422 38.460 0.109 0.000 1.271 115 Y HN 0.914 nan 8.280 nan 0.000 0.538 116 K N 2.285 122.821 120.400 0.226 0.000 1.984 116 K HA -0.015 4.304 4.320 -0.001 0.000 0.209 116 K C -0.558 176.129 176.600 0.146 0.000 1.046 116 K CA 0.933 57.284 56.287 0.106 0.000 0.934 116 K CB -0.176 32.342 32.500 0.031 0.000 0.717 116 K HN 0.697 nan 8.250 nan 0.000 0.438 117 L N 0.464 121.794 121.223 0.177 0.000 1.435 117 L HA -0.259 4.080 4.340 -0.001 0.000 0.394 117 L C 0.343 177.392 176.870 0.298 0.000 1.004 117 L CA 0.243 55.218 54.840 0.226 0.000 1.225 117 L CB -0.432 41.812 42.059 0.308 0.000 0.571 117 L HN 0.323 nan 8.230 nan 0.000 0.324 118 K N 1.204 121.728 120.400 0.207 0.000 2.262 118 K HA 0.159 4.479 4.320 -0.001 0.000 0.200 118 K C 0.427 177.172 176.600 0.243 0.000 1.049 118 K CA 0.752 57.159 56.287 0.200 0.000 0.979 118 K CB 0.278 32.838 32.500 0.101 0.000 0.773 118 K HN 0.459 nan 8.250 nan 0.000 0.474 119 E N 0.577 120.853 120.200 0.126 0.000 2.248 119 E HA 0.176 4.525 4.350 -0.001 0.000 0.267 119 E C -2.565 173.829 176.600 -0.344 0.000 0.877 119 E CA -2.137 54.227 56.400 -0.061 0.000 0.759 119 E CB 2.199 31.874 29.700 -0.042 0.000 1.182 119 E HN -0.188 nan 8.360 nan 0.000 0.418 120 P HA 0.161 nan 4.420 nan 0.000 0.254 120 P C 0.200 177.318 177.300 -0.304 0.000 1.631 120 P CA 0.307 62.994 63.100 -0.688 0.000 0.861 120 P CB 0.110 31.338 31.700 -0.787 0.000 1.663 121 K N 0.499 120.781 120.400 -0.196 0.000 2.225 121 K HA 0.068 4.388 4.320 -0.001 0.000 0.204 121 K C 0.373 176.925 176.600 -0.081 0.000 1.047 121 K CA 0.593 56.814 56.287 -0.110 0.000 0.970 121 K CB 0.014 32.471 32.500 -0.073 0.000 0.939 121 K HN 0.252 nan 8.250 nan 0.000 0.472 122 N N 2.130 120.787 118.700 -0.071 0.000 2.868 122 N HA 0.158 4.897 4.740 -0.001 0.000 0.252 122 N C -1.030 174.458 175.510 -0.036 0.000 1.130 122 N CA -0.319 52.704 53.050 -0.045 0.000 1.026 122 N CB -0.220 38.244 38.487 -0.038 0.000 1.335 122 N HN 0.036 nan 8.380 nan 0.000 0.516 123 I N -1.060 119.491 120.570 -0.032 0.000 2.307 123 I HA 0.252 4.421 4.170 -0.001 0.000 0.287 123 I C 0.587 176.722 176.117 0.030 0.000 1.054 123 I CA -0.759 60.540 61.300 -0.003 0.000 1.218 123 I CB 1.069 39.049 38.000 -0.033 0.000 1.398 123 I HN 0.398 nan 8.210 nan 0.000 0.475 124 K N 3.745 124.184 120.400 0.065 0.000 2.681 124 K HA 0.556 4.876 4.320 -0.001 0.000 0.211 124 K C -0.564 176.122 176.600 0.142 0.000 1.075 124 K CA -0.216 56.122 56.287 0.085 0.000 1.141 124 K CB -0.082 32.455 32.500 0.062 0.000 0.896 124 K HN 0.706 nan 8.250 nan 0.000 0.470 125 S N -1.933 113.841 115.700 0.125 0.000 2.714 125 S HA 0.328 4.798 4.470 -0.001 0.000 0.297 125 S C 0.452 175.105 174.600 0.089 0.000 0.993 125 S CA -0.560 57.704 58.200 0.106 0.000 0.844 125 S CB 0.845 64.139 63.200 0.157 0.000 1.043 125 S HN 0.085 nan 8.310 nan 0.000 0.457 126 A N 1.944 124.795 122.820 0.052 0.000 1.940 126 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 126 A C 2.170 179.808 177.584 0.089 0.000 1.176 126 A CA 2.310 54.380 52.037 0.055 0.000 0.631 126 A CB -1.351 17.673 19.000 0.040 0.000 0.814 126 A HN 1.980 nan 8.150 nan 0.000 0.446 127 V N -2.462 117.525 119.914 0.121 0.000 2.913 127 V HA -0.144 3.976 4.120 -0.001 0.000 0.260 127 V C 1.407 177.690 176.094 0.315 0.000 1.098 127 V CA 2.258 64.708 62.300 0.249 0.000 1.121 127 V CB -0.765 31.174 31.823 0.193 0.000 0.714 127 V HN 0.349 nan 8.190 nan 0.000 0.487 128 D N 0.444 120.980 120.400 0.227 0.000 2.277 128 D HA -0.006 4.634 4.640 -0.001 0.000 0.208 128 D C 2.336 178.745 176.300 0.181 0.000 0.962 128 D CA 0.826 54.971 54.000 0.242 0.000 0.865 128 D CB -0.151 40.798 40.800 0.248 0.000 0.939 128 D HN 0.448 nan 8.370 nan 0.000 0.510 129 R N -0.134 120.389 120.500 0.039 0.000 2.119 129 R HA -0.023 4.317 4.340 -0.001 0.000 0.222 129 R C 1.965 178.056 176.300 -0.348 0.000 1.088 129 R CA 1.019 57.017 56.100 -0.170 0.000 0.984 129 R CB -0.088 30.001 30.300 -0.351 0.000 0.884 129 R HN 0.109 nan 8.270 nan 0.000 0.447 130 T N 1.293 115.696 114.554 -0.251 0.000 2.624 130 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 130 T C -1.120 173.390 174.700 -0.317 0.000 1.041 130 T CA 1.544 63.452 62.100 -0.321 0.000 1.159 130 T CB -1.149 67.346 68.868 -0.621 0.000 0.863 130 T HN 0.212 nan 8.240 nan 0.000 0.434 131 P HA -0.096 nan 4.420 nan 0.000 0.216 131 P C 1.117 178.297 177.300 -0.201 0.000 1.157 131 P CA 1.235 64.169 63.100 -0.275 0.000 0.880 131 P CB -0.257 31.245 31.700 -0.331 0.000 0.791 132 F N -2.005 117.892 119.950 -0.089 0.000 2.206 132 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 132 F C 2.546 178.378 175.800 0.054 0.000 1.090 132 F CA 1.320 59.303 58.000 -0.028 0.000 1.323 132 F CB -1.166 37.783 39.000 -0.085 0.000 1.028 132 F HN 0.099 nan 8.300 nan 0.000 0.492 133 H N -2.126 117.017 119.070 0.121 0.000 2.289 133 H HA -0.266 4.289 4.556 -0.001 0.000 0.296 133 H C 2.132 177.562 175.328 0.170 0.000 1.091 133 H CA 1.785 57.834 56.048 0.001 0.000 1.274 133 H CB -0.285 29.220 29.762 -0.430 0.000 1.364 133 H HN 0.231 nan 8.280 nan 0.000 0.490 134 H N 0.896 120.053 119.070 0.145 0.000 2.321 134 H HA -0.134 4.421 4.556 -0.001 0.000 0.300 134 H C 2.289 177.710 175.328 0.156 0.000 1.087 134 H CA 1.971 58.096 56.048 0.127 0.000 1.319 134 H CB 0.045 29.823 29.762 0.026 0.000 1.379 134 H HN 0.057 nan 8.280 nan 0.000 0.501 135 K N -0.363 120.060 120.400 0.039 0.000 2.152 135 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 135 K C 2.143 178.786 176.600 0.072 0.000 1.048 135 K CA 1.693 57.971 56.287 -0.015 0.000 0.933 135 K CB -0.808 31.702 32.500 0.016 0.000 0.721 135 K HN 0.520 nan 8.250 nan 0.000 0.447 136 W N 0.146 121.474 121.300 0.047 0.000 2.409 136 W HA 0.007 4.667 4.660 -0.001 0.000 0.299 136 W C 1.453 178.008 176.519 0.060 0.000 1.203 136 W CA 1.240 58.640 57.345 0.091 0.000 1.298 136 W CB 0.012 29.582 29.460 0.184 0.000 1.127 136 W HN 0.032 nan 8.180 nan 0.000 0.528 137 L N 0.188 121.626 121.223 0.357 0.000 2.095 137 L HA -0.052 4.287 4.340 -0.001 0.000 0.204 137 L C 1.349 178.224 176.870 0.009 0.000 1.080 137 L CA 0.622 55.619 54.840 0.262 0.000 0.759 137 L CB -0.965 41.327 42.059 0.388 0.000 0.914 137 L HN -0.148 nan 8.230 nan 0.000 0.439 138 E N 0.374 120.493 120.200 -0.135 0.000 2.608 138 E HA -0.062 4.287 4.350 -0.001 0.000 0.259 138 E C 1.070 177.593 176.600 -0.128 0.000 0.951 138 E CA 0.804 57.094 56.400 -0.182 0.000 0.945 138 E CB 0.353 29.811 29.700 -0.403 0.000 0.916 138 E HN 0.394 nan 8.360 nan 0.000 0.477 139 G N 5.326 114.078 108.800 -0.080 0.000 2.458 139 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.237 139 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.237 139 G C 1.205 176.047 174.900 -0.097 0.000 1.113 139 G CA 0.497 45.548 45.100 -0.083 0.000 0.655 139 G HN 0.642 nan 8.290 nan 0.000 0.513 140 R N -0.056 120.360 120.500 -0.140 0.000 2.236 140 R HA 0.300 4.640 4.340 -0.001 0.000 0.208 140 R C 2.308 178.575 176.300 -0.055 0.000 1.036 140 R CA 1.290 57.294 56.100 -0.161 0.000 1.001 140 R CB -0.171 29.923 30.300 -0.342 0.000 0.896 140 R HN 0.506 nan 8.270 nan 0.000 0.464 141 I N 0.368 120.931 120.570 -0.012 0.000 3.462 141 I HA 0.011 4.180 4.170 -0.001 0.000 0.290 141 I C -0.098 176.033 176.117 0.023 0.000 1.236 141 I CA 0.332 61.656 61.300 0.040 0.000 1.418 141 I CB 0.303 38.355 38.000 0.086 0.000 1.102 141 I HN -0.185 nan 8.210 nan 0.000 0.441 142 K N 0.933 121.333 120.400 -0.001 0.000 2.447 142 K HA 0.311 4.630 4.320 -0.001 0.000 0.281 142 K C 1.009 177.605 176.600 -0.007 0.000 1.031 142 K CA 0.893 57.177 56.287 -0.005 0.000 1.019 142 K CB -0.004 32.487 32.500 -0.016 0.000 0.918 142 K HN 0.397 nan 8.250 nan 0.000 0.476 143 G N 2.742 111.539 108.800 -0.005 0.000 2.194 143 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.236 143 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.236 143 G C 0.346 175.248 174.900 0.004 0.000 0.987 143 G CA 0.175 45.272 45.100 -0.005 0.000 0.635 143 G HN 0.645 nan 8.290 nan 0.000 0.520 144 K N 0.337 120.744 120.400 0.013 0.000 2.533 144 K HA 0.195 4.515 4.320 -0.001 0.000 0.202 144 K C 1.518 178.134 176.600 0.027 0.000 1.096 144 K CA 0.262 56.566 56.287 0.029 0.000 1.056 144 K CB 0.584 33.116 32.500 0.052 0.000 0.890 144 K HN 0.376 nan 8.250 nan 0.000 0.552 145 E N 1.460 121.664 120.200 0.007 0.000 2.160 145 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 145 E C 0.956 177.534 176.600 -0.038 0.000 0.991 145 E CA 1.173 57.569 56.400 -0.007 0.000 0.810 145 E CB -0.336 29.347 29.700 -0.030 0.000 0.742 145 E HN 0.211 nan 8.360 nan 0.000 0.466 146 N N 1.079 119.749 118.700 -0.051 0.000 2.270 146 N HA -0.087 4.652 4.740 -0.001 0.000 0.181 146 N C 1.668 177.139 175.510 -0.063 0.000 1.016 146 N CA 0.805 53.807 53.050 -0.080 0.000 0.870 146 N CB -0.064 38.372 38.487 -0.085 0.000 0.979 146 N HN 0.300 nan 8.380 nan 0.000 0.431 147 E N 0.534 120.731 120.200 -0.005 0.000 2.106 147 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 147 E C 2.033 178.680 176.600 0.079 0.000 0.984 147 E CA 0.555 56.988 56.400 0.055 0.000 0.806 147 E CB -0.124 29.642 29.700 0.110 0.000 0.750 147 E HN 0.126 nan 8.360 nan 0.000 0.458 148 V N 1.532 121.485 119.914 0.065 0.000 2.295 148 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 148 V C 2.462 178.561 176.094 0.009 0.000 1.049 148 V CA 1.710 64.053 62.300 0.073 0.000 1.024 148 V CB -0.526 31.348 31.823 0.085 0.000 0.648 148 V HN 0.173 nan 8.190 nan 0.000 0.447 149 R N -0.509 119.965 120.500 -0.044 0.000 2.103 149 R HA -0.163 4.176 4.340 -0.001 0.000 0.242 149 R C 2.327 178.553 176.300 -0.123 0.000 1.142 149 R CA 1.621 57.661 56.100 -0.100 0.000 0.960 149 R CB -0.496 29.719 30.300 -0.141 0.000 0.858 149 R HN 0.426 nan 8.270 nan 0.000 0.439 150 L N 0.234 121.352 121.223 -0.175 0.000 2.012 150 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 150 L C 2.436 179.173 176.870 -0.223 0.000 1.073 150 L CA 0.956 55.601 54.840 -0.324 0.000 0.748 150 L CB -0.411 41.253 42.059 -0.659 0.000 0.891 150 L HN 0.210 nan 8.230 nan 0.000 0.431 151 L N -0.138 121.052 121.223 -0.055 0.000 2.017 151 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 151 L C 2.520 179.430 176.870 0.066 0.000 1.073 151 L CA 1.827 56.786 54.840 0.198 0.000 0.745 151 L CB -0.443 41.774 42.059 0.264 0.000 0.894 151 L HN 0.085 nan 8.230 nan 0.000 0.432 152 K N -0.772 119.582 120.400 -0.078 0.000 2.063 152 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 152 K C 1.977 178.424 176.600 -0.254 0.000 1.048 152 K CA 1.285 57.364 56.287 -0.346 0.000 0.928 152 K CB -0.700 31.505 32.500 -0.493 0.000 0.713 152 K HN 0.571 nan 8.250 nan 0.000 0.442 153 G N 0.675 109.433 108.800 -0.070 0.000 2.408 153 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 153 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 153 G C 1.332 176.307 174.900 0.126 0.000 1.150 153 G CA 0.300 45.437 45.100 0.062 0.000 0.776 153 G HN 0.220 nan 8.290 nan 0.000 0.542 154 F N 1.189 121.092 119.950 -0.078 0.000 2.069 154 F HA -0.029 4.498 4.527 -0.001 0.000 0.298 154 F C 2.500 178.209 175.800 -0.151 0.000 1.113 154 F CA 1.383 59.166 58.000 -0.362 0.000 1.214 154 F CB -0.223 38.608 39.000 -0.281 0.000 0.978 154 F HN 0.050 nan 8.300 nan 0.000 0.474 155 L N 0.133 121.418 121.223 0.104 0.000 1.976 155 L HA -0.249 4.090 4.340 -0.001 0.000 0.209 155 L C 2.477 179.367 176.870 0.034 0.000 1.071 155 L CA 1.895 56.763 54.840 0.045 0.000 0.746 155 L CB -0.884 41.198 42.059 0.037 0.000 0.890 155 L HN 0.059 nan 8.230 nan 0.000 0.432 156 K N 0.547 120.971 120.400 0.040 0.000 2.089 156 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 156 K C 1.973 178.587 176.600 0.023 0.000 1.048 156 K CA 1.708 58.045 56.287 0.084 0.000 0.926 156 K CB -0.378 32.143 32.500 0.035 0.000 0.714 156 K HN 0.300 nan 8.250 nan 0.000 0.448 157 A N 0.389 123.182 122.820 -0.045 0.000 2.019 157 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 157 A C 1.319 178.831 177.584 -0.119 0.000 1.164 157 A CA 1.619 53.608 52.037 -0.080 0.000 0.644 157 A CB -0.283 18.637 19.000 -0.133 0.000 0.805 157 A HN 0.421 nan 8.150 nan 0.000 0.449 158 N N -0.805 117.807 118.700 -0.146 0.000 2.238 158 N HA 0.202 4.941 4.740 -0.001 0.000 0.222 158 N C 0.794 176.286 175.510 -0.029 0.000 1.133 158 N CA 0.740 53.714 53.050 -0.127 0.000 0.854 158 N CB 0.607 38.971 38.487 -0.205 0.000 1.041 158 N HN 0.536 nan 8.380 nan 0.000 0.510 159 G N 2.070 110.873 108.800 0.005 0.000 2.249 159 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.273 159 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.273 159 G C 0.496 175.439 174.900 0.072 0.000 1.036 159 G CA 0.639 45.761 45.100 0.036 0.000 0.824 159 G HN 0.565 nan 8.290 nan 0.000 0.504 160 I N -3.953 116.690 120.570 0.121 0.000 3.813 160 I HA 0.505 4.674 4.170 -0.001 0.000 0.323 160 I C 0.070 176.354 176.117 0.278 0.000 1.536 160 I CA -1.109 60.302 61.300 0.185 0.000 1.083 160 I CB 0.281 38.425 38.000 0.241 0.000 1.265 160 I HN 0.030 nan 8.210 nan 0.000 0.507 161 Y N 2.759 123.115 120.300 0.093 0.000 2.320 161 Y HA 0.728 5.277 4.550 -0.001 0.000 0.334 161 Y C 0.408 176.357 175.900 0.082 0.000 1.055 161 Y CA -0.058 58.103 58.100 0.102 0.000 1.143 161 Y CB 1.208 39.713 38.460 0.075 0.000 1.193 161 Y HN 0.399 nan 8.280 nan 0.000 0.477 162 G N 3.357 111.808 108.800 -0.581 0.000 3.226 162 G HA2 0.261 4.220 3.960 -0.001 0.000 0.685 162 G HA3 0.261 4.220 3.960 -0.001 0.000 0.685 162 G C -0.208 174.556 174.900 -0.227 0.000 1.207 162 G CA -0.324 44.507 45.100 -0.449 0.000 0.877 162 G HN 1.254 nan 8.290 nan 0.000 0.585 163 A N 1.725 124.417 122.820 -0.212 0.000 2.238 163 A HA 0.434 4.754 4.320 -0.001 0.000 0.210 163 A C 1.301 178.756 177.584 -0.216 0.000 1.179 163 A CA 1.355 53.279 52.037 -0.189 0.000 0.827 163 A CB -0.188 18.715 19.000 -0.161 0.000 0.856 163 A HN 1.311 nan 8.150 nan 0.000 0.488 164 E N -0.303 119.794 120.200 -0.171 0.000 2.459 164 E HA -0.117 4.233 4.350 -0.001 0.000 0.264 164 E C -0.107 176.412 176.600 -0.134 0.000 1.055 164 E CA 0.035 56.355 56.400 -0.134 0.000 0.957 164 E CB 0.155 29.812 29.700 -0.071 0.000 0.952 164 E HN 0.509 nan 8.360 nan 0.000 0.448 165 Y N 1.406 121.674 120.300 -0.054 0.000 2.384 165 Y HA -0.206 4.343 4.550 -0.001 0.000 0.289 165 Y C 2.579 178.416 175.900 -0.106 0.000 1.152 165 Y CA 1.840 59.918 58.100 -0.037 0.000 1.258 165 Y CB -0.177 38.296 38.460 0.022 0.000 0.979 165 Y HN 0.571 nan 8.280 nan 0.000 0.549 166 K N -0.127 120.203 120.400 -0.117 0.000 2.209 166 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 166 K C 1.199 177.640 176.600 -0.264 0.000 1.048 166 K CA 1.652 57.629 56.287 -0.518 0.000 0.940 166 K CB -0.187 31.952 32.500 -0.602 0.000 0.729 166 K HN 0.175 nan 8.250 nan 0.000 0.451 167 V N -0.307 119.530 119.914 -0.128 0.000 3.090 167 V HA 0.154 4.273 4.120 -0.001 0.000 0.237 167 V C -0.022 176.047 176.094 -0.040 0.000 1.209 167 V CA 0.237 62.496 62.300 -0.069 0.000 1.209 167 V CB -0.290 31.495 31.823 -0.065 0.000 0.971 167 V HN 0.333 nan 8.190 nan 0.000 0.477 168 R N 0.685 121.138 120.500 -0.079 0.000 3.267 168 R HA -0.155 4.184 4.340 -0.001 0.000 0.254 168 R C 0.446 176.677 176.300 -0.114 0.000 0.993 168 R CA 0.384 56.419 56.100 -0.108 0.000 0.670 168 R CB -2.001 28.272 30.300 -0.046 0.000 1.125 168 R HN 0.628 nan 8.270 nan 0.000 0.434 169 G N 0.005 108.739 108.800 -0.109 0.000 3.286 169 G HA2 0.668 4.627 3.960 -0.001 0.000 0.166 169 G HA3 0.668 4.627 3.960 -0.001 0.000 0.166 169 G C -0.863 173.933 174.900 -0.172 0.000 1.155 169 G CA -0.765 44.304 45.100 -0.052 0.000 0.871 169 G HN 0.069 nan 8.290 nan 0.000 0.637 170 F N 1.454 121.367 119.950 -0.063 0.000 2.415 170 F HA 0.507 5.033 4.527 -0.001 0.000 0.348 170 F C 1.097 176.866 175.800 -0.053 0.000 1.119 170 F CA -1.013 56.965 58.000 -0.036 0.000 1.069 170 F CB 1.755 40.756 39.000 0.001 0.000 1.124 170 F HN 0.357 nan 8.300 nan 0.000 0.472 171 S N 1.356 117.104 115.700 0.080 0.000 2.603 171 S HA 0.367 4.836 4.470 -0.001 0.000 0.268 171 S C 1.364 176.088 174.600 0.206 0.000 1.317 171 S CA -0.275 57.941 58.200 0.027 0.000 1.012 171 S CB 1.310 64.529 63.200 0.031 0.000 0.926 171 S HN 0.860 nan 8.310 nan 0.000 0.539 172 G N 0.926 109.870 108.800 0.239 0.000 2.476 172 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 172 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 172 G C 1.132 176.224 174.900 0.320 0.000 1.164 172 G CA 1.219 46.569 45.100 0.416 0.000 0.768 172 G HN 0.865 nan 8.290 nan 0.000 0.560 173 Y N 1.175 121.541 120.300 0.109 0.000 2.053 173 Y HA -0.189 4.361 4.550 -0.001 0.000 0.277 173 Y C 2.540 178.474 175.900 0.058 0.000 1.159 173 Y CA 1.684 59.806 58.100 0.037 0.000 1.125 173 Y CB -0.877 37.515 38.460 -0.114 0.000 0.969 173 Y HN 0.149 nan 8.280 nan 0.000 0.492 174 L N 0.162 121.341 121.223 -0.074 0.000 2.051 174 L HA -0.283 4.057 4.340 -0.001 0.000 0.214 174 L C 2.469 179.357 176.870 0.029 0.000 1.076 174 L CA 2.154 56.924 54.840 -0.117 0.000 0.758 174 L CB -1.512 40.567 42.059 0.034 0.000 0.890 174 L HN 0.495 nan 8.230 nan 0.000 0.433 175 C N 0.046 119.436 119.300 0.151 0.000 2.413 175 C HA -0.165 4.294 4.460 -0.001 0.000 0.276 175 C C 2.540 177.620 174.990 0.150 0.000 1.236 175 C CA 1.097 60.216 59.018 0.169 0.000 1.735 175 C CB -1.080 26.775 27.740 0.191 0.000 2.031 175 C HN 0.635 nan 8.230 nan 0.000 0.474 176 E N 0.800 121.084 120.200 0.139 0.000 2.031 176 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 176 E C 2.102 178.790 176.600 0.145 0.000 0.994 176 E CA 0.962 57.459 56.400 0.161 0.000 0.800 176 E CB -0.476 29.354 29.700 0.217 0.000 0.752 176 E HN 0.610 nan 8.360 nan 0.000 0.447 177 L N 0.843 122.066 121.223 0.000 0.000 2.129 177 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 177 L C 2.514 179.470 176.870 0.144 0.000 1.087 177 L CA 0.885 55.715 54.840 -0.015 0.000 0.757 177 L CB -0.326 41.511 42.059 -0.369 0.000 0.896 177 L HN 0.189 nan 8.230 nan 0.000 0.434 178 L N -1.017 120.315 121.223 0.182 0.000 2.095 178 L HA -0.182 4.157 4.340 -0.001 0.000 0.204 178 L C 2.412 179.532 176.870 0.417 0.000 1.080 178 L CA 0.623 55.672 54.840 0.348 0.000 0.759 178 L CB -0.245 42.028 42.059 0.358 0.000 0.914 178 L HN 0.190 nan 8.230 nan 0.000 0.439 179 I N -0.628 120.120 120.570 0.297 0.000 2.394 179 I HA -0.190 3.980 4.170 -0.001 0.000 0.251 179 I C 2.502 178.765 176.117 0.244 0.000 1.136 179 I CA 1.196 62.654 61.300 0.264 0.000 1.425 179 I CB -0.874 37.246 38.000 0.200 0.000 1.079 179 I HN 0.055 nan 8.210 nan 0.000 0.425 180 V N 0.304 120.368 119.914 0.250 0.000 2.515 180 V HA -0.263 3.856 4.120 -0.001 0.000 0.250 180 V C 2.293 178.514 176.094 0.212 0.000 1.058 180 V CA 1.528 63.963 62.300 0.224 0.000 1.064 180 V CB -0.680 31.329 31.823 0.311 0.000 0.675 180 V HN 0.254 nan 8.190 nan 0.000 0.461 181 F N -0.445 119.574 119.950 0.115 0.000 2.149 181 F HA -0.083 4.443 4.527 -0.001 0.000 0.294 181 F C 2.006 177.730 175.800 -0.126 0.000 1.095 181 F CA 1.557 59.541 58.000 -0.027 0.000 1.276 181 F CB -0.034 38.909 39.000 -0.094 0.000 1.023 181 F HN 0.146 nan 8.300 nan 0.000 0.480 182 Y N -0.229 120.269 120.300 0.329 0.000 2.462 182 Y HA 0.283 4.832 4.550 -0.001 0.000 0.261 182 Y C 1.931 177.886 175.900 0.092 0.000 1.146 182 Y CA 0.467 58.692 58.100 0.209 0.000 1.283 182 Y CB 0.263 38.870 38.460 0.245 0.000 1.090 182 Y HN 0.258 nan 8.280 nan 0.000 0.526 183 G N 0.196 109.115 108.800 0.198 0.000 2.320 183 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.242 183 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.242 183 G C 0.312 175.287 174.900 0.124 0.000 1.033 183 G CA 0.392 45.562 45.100 0.116 0.000 0.620 183 G HN 0.661 nan 8.290 nan 0.000 0.517 184 S N -1.042 114.752 115.700 0.157 0.000 2.567 184 S HA 0.620 5.089 4.470 -0.001 0.000 0.270 184 S C -0.722 173.972 174.600 0.157 0.000 1.152 184 S CA -0.282 58.004 58.200 0.144 0.000 0.835 184 S CB 1.781 65.045 63.200 0.106 0.000 1.115 184 S HN 1.622 nan 8.310 nan 0.000 0.459 185 F N 2.705 122.669 119.950 0.024 0.000 2.484 185 F HA 0.614 5.140 4.527 -0.001 0.000 0.360 185 F C 0.880 176.651 175.800 -0.047 0.000 1.101 185 F CA 0.558 58.541 58.000 -0.029 0.000 1.251 185 F CB 0.769 39.749 39.000 -0.034 0.000 1.132 185 F HN 0.946 nan 8.300 nan 0.000 0.570 186 L N 2.083 122.863 121.223 -0.738 0.000 1.956 186 L HA -0.258 4.081 4.340 -0.001 0.000 0.499 186 L C 1.404 178.070 176.870 -0.341 0.000 0.718 186 L CA 1.644 56.203 54.840 -0.469 0.000 3.249 186 L CB -1.428 40.593 42.059 -0.064 0.000 0.660 186 L HN 0.626 nan 8.230 nan 0.000 0.777 187 E N -0.098 119.999 120.200 -0.172 0.000 2.153 187 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 187 E C 1.661 178.102 176.600 -0.264 0.000 0.988 187 E CA 1.812 58.152 56.400 -0.100 0.000 0.811 187 E CB -0.189 29.553 29.700 0.071 0.000 0.746 187 E HN 0.754 nan 8.360 nan 0.000 0.466 188 T N 0.798 115.139 114.554 -0.356 0.000 2.668 188 T HA -0.092 4.258 4.350 -0.001 0.000 0.262 188 T C 2.140 176.385 174.700 -0.758 0.000 1.045 188 T CA 1.317 63.037 62.100 -0.634 0.000 1.152 188 T CB -0.317 68.386 68.868 -0.275 0.000 0.864 188 T HN -0.028 nan 8.240 nan 0.000 0.419 189 V N 1.531 120.974 119.914 -0.785 0.000 2.287 189 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 189 V C 2.523 178.229 176.094 -0.647 0.000 1.053 189 V CA 1.655 63.445 62.300 -0.851 0.000 1.027 189 V CB -0.527 30.636 31.823 -1.101 0.000 0.646 189 V HN 0.443 nan 8.190 nan 0.000 0.447 190 K N 0.002 120.112 120.400 -0.483 0.000 2.000 190 K HA -0.235 4.085 4.320 -0.001 0.000 0.218 190 K C 2.035 178.415 176.600 -0.366 0.000 1.053 190 K CA 1.968 58.053 56.287 -0.336 0.000 0.946 190 K CB -0.385 31.983 32.500 -0.220 0.000 0.723 190 K HN 0.368 nan 8.250 nan 0.000 0.446 191 N N 0.260 118.716 118.700 -0.406 0.000 2.453 191 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 191 N C 1.410 176.556 175.510 -0.607 0.000 1.041 191 N CA 0.843 53.684 53.050 -0.349 0.000 0.900 191 N CB 0.006 38.374 38.487 -0.198 0.000 0.961 191 N HN 0.226 nan 8.380 nan 0.000 0.443 192 A N 1.126 123.357 122.820 -0.983 0.000 2.014 192 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 192 A C 2.093 179.158 177.584 -0.865 0.000 1.163 192 A CA 0.650 51.728 52.037 -1.598 0.000 0.652 192 A CB -0.259 17.820 19.000 -1.534 0.000 0.808 192 A HN 0.225 nan 8.150 nan 0.000 0.449 193 R N -1.043 119.127 120.500 -0.550 0.000 2.211 193 R HA -0.091 4.248 4.340 -0.001 0.000 0.240 193 R C 1.231 177.447 176.300 -0.140 0.000 1.144 193 R CA 1.338 57.256 56.100 -0.303 0.000 0.992 193 R CB -0.158 29.993 30.300 -0.249 0.000 0.869 193 R HN 0.278 nan 8.270 nan 0.000 0.462 194 R N -1.093 119.339 120.500 -0.113 0.000 2.546 194 R HA 0.080 4.420 4.340 -0.001 0.000 0.320 194 R C -0.715 175.731 176.300 0.242 0.000 1.021 194 R CA -0.289 55.844 56.100 0.055 0.000 1.088 194 R CB 0.331 30.667 30.300 0.059 0.000 1.278 194 R HN 0.035 nan 8.270 nan 0.000 0.557 195 W N 1.210 122.579 121.300 0.114 0.000 2.181 195 W HA 0.149 4.808 4.660 -0.001 0.000 0.335 195 W C 0.955 177.570 176.519 0.161 0.000 1.310 195 W CA -0.445 57.016 57.345 0.193 0.000 1.226 195 W CB 0.287 29.916 29.460 0.281 0.000 1.155 195 W HN -0.012 nan 8.180 nan 0.000 0.565 196 T N -0.653 114.142 114.554 0.400 0.000 2.926 196 T HA 0.434 4.783 4.350 -0.001 0.000 0.289 196 T C 0.992 175.851 174.700 0.265 0.000 1.054 196 T CA -1.021 61.236 62.100 0.262 0.000 1.015 196 T CB 1.641 70.619 68.868 0.183 0.000 1.167 196 T HN 0.518 nan 8.240 nan 0.000 0.526 197 R N -0.062 120.548 120.500 0.183 0.000 2.377 197 R HA 0.084 4.424 4.340 -0.001 0.000 0.207 197 R C 1.035 177.438 176.300 0.171 0.000 1.075 197 R CA 0.678 56.877 56.100 0.165 0.000 1.035 197 R CB -0.304 30.058 30.300 0.103 0.000 0.857 197 R HN 0.405 nan 8.270 nan 0.000 0.475 198 R N 0.035 120.628 120.500 0.156 0.000 2.476 198 R HA 0.174 4.514 4.340 -0.001 0.000 0.276 198 R C -0.442 175.893 176.300 0.057 0.000 0.941 198 R CA 0.138 56.297 56.100 0.099 0.000 1.088 198 R CB 0.953 31.295 30.300 0.070 0.000 1.216 198 R HN 0.070 nan 8.270 nan 0.000 0.533 199 T N 0.511 115.119 114.554 0.090 0.000 2.934 199 T HA 0.159 4.508 4.350 -0.001 0.000 0.306 199 T C -0.192 174.339 174.700 -0.283 0.000 1.042 199 T CA 0.335 62.408 62.100 -0.044 0.000 1.145 199 T CB 1.078 69.950 68.868 0.007 0.000 0.982 199 T HN -0.204 nan 8.240 nan 0.000 0.544 200 V N 5.258 125.021 119.914 -0.251 0.000 2.444 200 V HA 0.405 4.524 4.120 -0.001 0.000 0.294 200 V C -0.015 175.892 176.094 -0.311 0.000 1.022 200 V CA -0.724 61.401 62.300 -0.292 0.000 0.850 200 V CB 1.502 33.193 31.823 -0.220 0.000 0.992 200 V HN 0.775 nan 8.190 nan 0.000 0.426 201 I N 3.550 123.871 120.570 -0.415 0.000 2.442 201 I HA 0.304 4.474 4.170 -0.001 0.000 0.279 201 I C -0.191 175.737 176.117 -0.316 0.000 1.081 201 I CA -0.224 60.786 61.300 -0.483 0.000 1.197 201 I CB 0.933 38.501 38.000 -0.721 0.000 1.394 201 I HN 0.487 nan 8.210 nan 0.000 0.488 202 D N 5.577 125.892 120.400 -0.142 0.000 2.402 202 D HA 0.107 4.746 4.640 -0.001 0.000 0.235 202 D C 1.118 177.501 176.300 0.139 0.000 1.226 202 D CA -0.035 53.950 54.000 -0.024 0.000 0.918 202 D CB 1.374 42.163 40.800 -0.017 0.000 1.043 202 D HN 0.246 nan 8.370 nan 0.000 0.506 203 V N 3.992 123.982 119.914 0.127 0.000 2.343 203 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 203 V C 2.575 178.841 176.094 0.287 0.000 1.051 203 V CA 1.867 64.376 62.300 0.348 0.000 1.036 203 V CB -0.821 31.134 31.823 0.220 0.000 0.654 203 V HN 0.616 nan 8.190 nan 0.000 0.451 204 A N -0.391 122.537 122.820 0.181 0.000 1.978 204 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 204 A C 2.178 179.852 177.584 0.151 0.000 1.170 204 A CA 1.661 53.823 52.037 0.208 0.000 0.636 204 A CB -0.292 18.784 19.000 0.126 0.000 0.810 204 A HN 0.452 nan 8.150 nan 0.000 0.448 205 K N -1.474 118.996 120.400 0.116 0.000 2.367 205 K HA 0.155 4.474 4.320 -0.001 0.000 0.194 205 K C 1.067 177.711 176.600 0.074 0.000 1.027 205 K CA 0.654 56.988 56.287 0.078 0.000 1.075 205 K CB -0.182 32.349 32.500 0.052 0.000 0.845 205 K HN 0.672 nan 8.250 nan 0.000 0.529 206 G N 3.446 112.316 108.800 0.117 0.000 2.341 206 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.292 206 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.292 206 G C -0.320 174.609 174.900 0.048 0.000 1.021 206 G CA 1.047 46.136 45.100 -0.018 0.000 0.905 206 G HN 0.548 nan 8.290 nan 0.000 0.508 207 E N -1.455 118.885 120.200 0.232 0.000 2.248 207 E HA 0.628 4.978 4.350 -0.001 0.000 0.267 207 E C -0.058 176.678 176.600 0.226 0.000 0.877 207 E CA -1.117 55.398 56.400 0.191 0.000 0.759 207 E CB 2.431 32.180 29.700 0.082 0.000 1.182 207 E HN 0.656 nan 8.360 nan 0.000 0.418 208 V N 1.277 121.320 119.914 0.215 0.000 2.465 208 V HA 0.687 4.806 4.120 -0.001 0.000 0.279 208 V C 0.039 176.163 176.094 0.049 0.000 1.045 208 V CA -0.631 61.725 62.300 0.094 0.000 0.938 208 V CB 0.376 32.298 31.823 0.165 0.000 0.986 208 V HN 0.934 nan 8.190 nan 0.000 0.467 209 R N 2.697 123.189 120.500 -0.014 0.000 2.906 209 R HA 0.687 5.027 4.340 -0.001 0.000 0.258 209 R C -1.064 175.218 176.300 -0.030 0.000 1.156 209 R CA -1.158 54.932 56.100 -0.016 0.000 0.996 209 R CB 1.662 31.942 30.300 -0.033 0.000 1.259 209 R HN 0.533 nan 8.270 nan 0.000 0.462 210 K N 0.287 120.674 120.400 -0.023 0.000 2.274 210 K HA 0.459 4.778 4.320 -0.001 0.000 0.262 210 K C -0.997 175.579 176.600 -0.040 0.000 0.961 210 K CA -0.326 55.952 56.287 -0.015 0.000 0.833 210 K CB 1.767 34.273 32.500 0.011 0.000 1.102 210 K HN 0.823 nan 8.250 nan 0.000 0.436 211 G N 2.488 111.262 108.800 -0.044 0.000 3.291 211 G HA2 0.180 4.139 3.960 -0.001 0.000 0.173 211 G HA3 0.180 4.139 3.960 -0.001 0.000 0.173 211 G C 0.124 175.012 174.900 -0.020 0.000 1.099 211 G CA -0.092 44.971 45.100 -0.062 0.000 0.794 211 G HN 0.611 nan 8.290 nan 0.000 0.651 212 E N -0.247 119.947 120.200 -0.010 0.000 2.201 212 E HA 0.188 4.537 4.350 -0.001 0.000 0.193 212 E C -0.117 176.517 176.600 0.056 0.000 0.957 212 E CA 0.834 57.249 56.400 0.024 0.000 0.858 212 E CB 0.505 30.221 29.700 0.026 0.000 0.816 212 E HN 0.512 nan 8.360 nan 0.000 0.475 213 E N -1.291 118.959 120.200 0.084 0.000 2.447 213 E HA 0.175 4.524 4.350 -0.001 0.000 0.279 213 E C -1.081 175.606 176.600 0.146 0.000 1.053 213 E CA -0.861 55.608 56.400 0.115 0.000 0.840 213 E CB -0.097 29.668 29.700 0.108 0.000 1.409 213 E HN -0.076 nan 8.360 nan 0.000 0.461 214 F N 1.563 121.513 119.950 0.001 0.000 2.580 214 F HA 0.275 4.801 4.527 -0.001 0.000 0.398 214 F C -0.643 175.142 175.800 -0.025 0.000 1.023 214 F CA 0.678 58.645 58.000 -0.055 0.000 1.188 214 F CB 0.006 38.937 39.000 -0.116 0.000 1.005 214 F HN 0.425 nan 8.300 nan 0.000 0.546 215 F N 6.679 126.241 119.950 -0.646 0.000 2.730 215 F HA 0.454 4.980 4.527 -0.001 0.000 0.335 215 F C -1.676 173.762 175.800 -0.604 0.000 1.212 215 F CA -0.973 56.758 58.000 -0.448 0.000 1.016 215 F CB 0.974 39.819 39.000 -0.259 0.000 1.290 215 F HN 0.036 nan 8.300 nan 0.000 0.495 216 V N 6.761 126.463 119.914 -0.354 0.000 2.348 216 V HA 0.235 4.354 4.120 -0.001 0.000 0.270 216 V C -0.215 175.846 176.094 -0.055 0.000 1.037 216 V CA -0.703 61.423 62.300 -0.290 0.000 0.872 216 V CB 1.154 32.757 31.823 -0.366 0.000 1.002 216 V HN 0.497 nan 8.190 nan 0.000 0.464 217 V N 4.257 124.207 119.914 0.061 0.000 2.470 217 V HA 0.107 4.227 4.120 -0.001 0.000 0.276 217 V C 0.686 176.774 176.094 -0.010 0.000 1.040 217 V CA -0.383 62.005 62.300 0.147 0.000 1.008 217 V CB 0.755 32.602 31.823 0.040 0.000 0.990 217 V HN 0.821 nan 8.190 nan 0.000 0.477 218 D N 8.351 128.764 120.400 0.021 0.000 2.434 218 D HA 0.051 4.691 4.640 -0.001 0.000 0.252 218 D C -1.109 175.141 176.300 -0.083 0.000 1.185 218 D CA -1.403 52.593 54.000 -0.007 0.000 0.886 218 D CB 1.873 42.735 40.800 0.103 0.000 1.148 218 D HN 0.316 nan 8.370 nan 0.000 0.483 219 P HA -0.109 nan 4.420 nan 0.000 0.223 219 P C 1.474 178.617 177.300 -0.261 0.000 1.151 219 P CA 0.351 63.220 63.100 -0.386 0.000 0.787 219 P CB 0.563 31.592 31.700 -1.120 0.000 0.788 220 V N 0.157 119.966 119.914 -0.176 0.000 2.446 220 V HA -0.034 4.085 4.120 -0.001 0.000 0.244 220 V C 0.869 176.909 176.094 -0.091 0.000 1.039 220 V CA 1.752 63.999 62.300 -0.089 0.000 1.045 220 V CB -0.726 31.076 31.823 -0.036 0.000 0.681 220 V HN 0.136 nan 8.190 nan 0.000 0.459 221 D N -0.166 120.205 120.400 -0.048 0.000 2.358 221 D HA 0.103 4.743 4.640 -0.001 0.000 0.253 221 D C 0.916 177.219 176.300 0.007 0.000 1.288 221 D CA -0.338 53.639 54.000 -0.039 0.000 0.950 221 D CB 0.900 41.672 40.800 -0.047 0.000 1.197 221 D HN 0.227 nan 8.370 nan 0.000 0.550 222 E N 3.557 123.757 120.200 0.001 0.000 2.516 222 E HA -0.110 4.240 4.350 -0.001 0.000 0.199 222 E C 0.454 177.092 176.600 0.063 0.000 1.069 222 E CA 0.358 56.772 56.400 0.023 0.000 0.876 222 E CB 0.154 29.849 29.700 -0.009 0.000 0.843 222 E HN 0.273 nan 8.360 nan 0.000 0.530 223 K N 1.043 121.483 120.400 0.067 0.000 2.400 223 K HA 0.035 4.355 4.320 -0.001 0.000 0.194 223 K C 0.923 177.640 176.600 0.194 0.000 1.033 223 K CA 0.055 56.408 56.287 0.110 0.000 1.021 223 K CB 0.067 32.600 32.500 0.055 0.000 0.808 223 K HN 0.182 nan 8.250 nan 0.000 0.505 224 R N 1.714 122.296 120.500 0.137 0.000 2.349 224 R HA 0.104 4.443 4.340 -0.001 0.000 0.299 224 R C -0.413 175.859 176.300 -0.047 0.000 1.027 224 R CA -0.327 55.805 56.100 0.053 0.000 0.958 224 R CB 0.518 30.843 30.300 0.041 0.000 1.047 224 R HN -0.244 nan 8.270 nan 0.000 0.468 225 N N 4.012 122.474 118.700 -0.396 0.000 2.500 225 N HA 0.071 4.811 4.740 -0.001 0.000 0.236 225 N C 0.427 175.686 175.510 -0.418 0.000 1.022 225 N CA -0.434 52.094 53.050 -0.870 0.000 0.935 225 N CB 1.454 39.049 38.487 -1.488 0.000 1.147 225 N HN 0.523 nan 8.380 nan 0.000 0.512 226 V N 2.583 122.334 119.914 -0.271 0.000 2.594 226 V HA -0.152 3.967 4.120 -0.001 0.000 0.253 226 V C 1.771 177.754 176.094 -0.185 0.000 1.069 226 V CA 2.030 64.237 62.300 -0.156 0.000 1.082 226 V CB -0.866 30.856 31.823 -0.169 0.000 0.680 226 V HN 0.760 nan 8.190 nan 0.000 0.469 227 A N -0.554 122.114 122.820 -0.254 0.000 2.370 227 A HA 0.568 4.888 4.320 -0.001 0.000 0.238 227 A C 2.126 179.580 177.584 -0.217 0.000 1.289 227 A CA 0.740 52.658 52.037 -0.198 0.000 0.885 227 A CB -0.330 18.637 19.000 -0.056 0.000 0.961 227 A HN 0.445 nan 8.150 nan 0.000 0.499 228 A N 0.968 123.636 122.820 -0.253 0.000 1.884 228 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 228 A C 1.801 179.270 177.584 -0.191 0.000 1.197 228 A CA 1.813 53.709 52.037 -0.235 0.000 0.637 228 A CB -0.462 18.410 19.000 -0.213 0.000 0.827 228 A HN 0.585 nan 8.150 nan 0.000 0.450 229 N N -0.414 118.155 118.700 -0.217 0.000 2.276 229 N HA 0.111 4.851 4.740 -0.001 0.000 0.212 229 N C -0.307 175.058 175.510 -0.240 0.000 1.127 229 N CA -0.292 52.611 53.050 -0.246 0.000 0.834 229 N CB -0.019 38.243 38.487 -0.376 0.000 1.014 229 N HN 0.370 nan 8.380 nan 0.000 0.491 230 L N 2.112 123.178 121.223 -0.262 0.000 2.410 230 L HA 0.119 4.459 4.340 -0.001 0.000 0.273 230 L C 0.481 177.218 176.870 -0.222 0.000 1.144 230 L CA -0.067 54.574 54.840 -0.331 0.000 0.863 230 L CB 0.732 42.461 42.059 -0.549 0.000 1.140 230 L HN 0.035 nan 8.230 nan 0.000 0.463 231 S N 4.310 119.909 115.700 -0.168 0.000 2.614 231 S HA 0.181 4.650 4.470 -0.001 0.000 0.265 231 S C 0.952 175.492 174.600 -0.100 0.000 1.303 231 S CA -0.374 57.771 58.200 -0.091 0.000 1.000 231 S CB 0.881 64.057 63.200 -0.040 0.000 0.935 231 S HN 0.784 nan 8.310 nan 0.000 0.551 232 L N 0.581 121.772 121.223 -0.054 0.000 2.056 232 L HA -0.005 4.334 4.340 -0.001 0.000 0.207 232 L C 1.602 178.458 176.870 -0.023 0.000 1.078 232 L CA 1.959 56.774 54.840 -0.042 0.000 0.749 232 L CB -1.071 40.983 42.059 -0.009 0.000 0.901 232 L HN 0.726 nan 8.230 nan 0.000 0.433 233 D N -0.515 119.878 120.400 -0.012 0.000 2.219 233 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 233 D C 1.599 177.917 176.300 0.030 0.000 0.970 233 D CA 0.786 54.789 54.000 0.004 0.000 0.851 233 D CB -0.120 40.676 40.800 -0.006 0.000 0.943 233 D HN 0.414 nan 8.370 nan 0.000 0.488 234 N N 0.139 118.853 118.700 0.023 0.000 2.405 234 N HA -0.020 4.719 4.740 -0.001 0.000 0.175 234 N C 1.708 177.311 175.510 0.155 0.000 1.051 234 N CA -0.028 53.075 53.050 0.088 0.000 0.899 234 N CB 0.127 38.653 38.487 0.064 0.000 1.000 234 N HN 0.149 nan 8.380 nan 0.000 0.451 235 L N 1.246 122.480 121.223 0.019 0.000 2.005 235 L HA 0.064 4.403 4.340 -0.001 0.000 0.207 235 L C 2.049 179.032 176.870 0.189 0.000 1.072 235 L CA 1.537 56.390 54.840 0.022 0.000 0.744 235 L CB -0.989 40.909 42.059 -0.267 0.000 0.895 235 L HN 0.077 nan 8.230 nan 0.000 0.433 236 A N -0.320 122.568 122.820 0.112 0.000 1.892 236 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 236 A C 2.546 180.236 177.584 0.176 0.000 1.188 236 A CA 2.113 54.226 52.037 0.127 0.000 0.631 236 A CB -0.741 18.300 19.000 0.067 0.000 0.822 236 A HN 0.500 nan 8.150 nan 0.000 0.447 237 R N -2.210 118.396 120.500 0.176 0.000 2.120 237 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 237 R C 1.867 178.334 176.300 0.279 0.000 1.123 237 R CA 1.646 57.857 56.100 0.184 0.000 0.975 237 R CB -0.315 30.069 30.300 0.140 0.000 0.866 237 R HN 0.623 nan 8.270 nan 0.000 0.446 238 F N -0.160 119.905 119.950 0.192 0.000 2.147 238 F HA -0.078 4.448 4.527 -0.001 0.000 0.291 238 F C 1.889 177.778 175.800 0.148 0.000 1.093 238 F CA 0.936 59.056 58.000 0.199 0.000 1.263 238 F CB -0.588 38.573 39.000 0.269 0.000 1.036 238 F HN -0.280 nan 8.300 nan 0.000 0.481 239 V N 0.556 120.531 119.914 0.102 0.000 2.313 239 V HA -0.406 3.713 4.120 -0.001 0.000 0.253 239 V C 2.397 178.444 176.094 -0.079 0.000 1.070 239 V CA 2.631 64.893 62.300 -0.062 0.000 1.057 239 V CB -1.095 30.808 31.823 0.133 0.000 0.653 239 V HN 0.582 nan 8.190 nan 0.000 0.450 240 H N -0.947 118.103 119.070 -0.033 0.000 2.395 240 H HA -0.036 4.519 4.556 -0.001 0.000 0.299 240 H C 2.066 177.398 175.328 0.006 0.000 1.070 240 H CA 1.568 57.610 56.048 -0.010 0.000 1.356 240 H CB -0.061 29.717 29.762 0.027 0.000 1.401 240 H HN 0.346 nan 8.280 nan 0.000 0.524 241 L N -0.793 120.460 121.223 0.050 0.000 2.017 241 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 241 L C 2.575 179.494 176.870 0.081 0.000 1.073 241 L CA 1.204 56.133 54.840 0.148 0.000 0.745 241 L CB -0.411 41.793 42.059 0.242 0.000 0.894 241 L HN 0.475 nan 8.230 nan 0.000 0.432 242 C N -0.414 118.747 119.300 -0.233 0.000 2.413 242 C HA -0.191 4.269 4.460 -0.001 0.000 0.276 242 C C 2.851 177.710 174.990 -0.218 0.000 1.236 242 C CA 0.732 59.529 59.018 -0.367 0.000 1.735 242 C CB -1.142 26.166 27.740 -0.721 0.000 2.031 242 C HN 0.450 nan 8.230 nan 0.000 0.474 243 R N 0.648 121.003 120.500 -0.242 0.000 2.096 243 R HA -0.203 4.136 4.340 -0.001 0.000 0.240 243 R C 2.197 178.395 176.300 -0.170 0.000 1.139 243 R CA 1.889 57.863 56.100 -0.209 0.000 0.952 243 R CB -0.464 29.701 30.300 -0.226 0.000 0.854 243 R HN 0.643 nan 8.270 nan 0.000 0.436 244 E N -0.206 119.895 120.200 -0.165 0.000 2.110 244 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 244 E C 1.565 178.199 176.600 0.056 0.000 0.988 244 E CA 1.002 57.391 56.400 -0.017 0.000 0.804 244 E CB -0.045 29.705 29.700 0.083 0.000 0.745 244 E HN 0.201 nan 8.360 nan 0.000 0.458 245 F N 0.618 120.417 119.950 -0.253 0.000 2.009 245 F HA -0.233 4.294 4.527 -0.001 0.000 0.293 245 F C 2.129 177.700 175.800 -0.382 0.000 1.156 245 F CA 1.367 58.961 58.000 -0.677 0.000 1.168 245 F CB -0.394 38.191 39.000 -0.692 0.000 0.981 245 F HN -0.013 nan 8.300 nan 0.000 0.475 246 M N 0.715 120.144 119.600 -0.285 0.000 2.204 246 M HA -0.337 4.143 4.480 -0.001 0.000 0.255 246 M C 2.256 178.363 176.300 -0.321 0.000 1.073 246 M CA 2.126 57.233 55.300 -0.322 0.000 1.084 246 M CB -1.741 30.746 32.600 -0.188 0.000 1.289 246 M HN 0.428 nan 8.290 nan 0.000 0.419 247 E N -0.454 119.611 120.200 -0.225 0.000 2.097 247 E HA -0.093 4.256 4.350 -0.001 0.000 0.196 247 E C -0.065 176.432 176.600 -0.171 0.000 1.000 247 E CA 1.422 57.724 56.400 -0.163 0.000 0.804 247 E CB 0.159 29.792 29.700 -0.111 0.000 0.740 247 E HN 0.437 nan 8.360 nan 0.000 0.454 248 A N 1.505 124.204 122.820 -0.202 0.000 3.007 248 A HA 0.408 4.728 4.320 -0.001 0.000 0.314 248 A C -2.715 174.717 177.584 -0.254 0.000 1.153 248 A CA -1.216 50.720 52.037 -0.168 0.000 0.780 248 A CB 0.839 19.811 19.000 -0.047 0.000 1.258 248 A HN -0.020 nan 8.150 nan 0.000 0.460 249 P HA 0.495 nan 4.420 nan 0.000 0.274 249 P C 0.009 177.205 177.300 -0.173 0.000 1.231 249 P CA 0.056 62.701 63.100 -0.759 0.000 0.790 249 P CB 1.302 32.385 31.700 -1.029 0.000 0.951 250 S N 0.649 116.417 115.700 0.114 0.000 2.567 250 S HA 0.238 4.708 4.470 -0.001 0.000 0.270 250 S C 0.306 175.199 174.600 0.489 0.000 1.152 250 S CA -0.719 57.659 58.200 0.297 0.000 0.835 250 S CB 0.608 64.005 63.200 0.330 0.000 1.115 250 S HN 0.235 nan 8.310 nan 0.000 0.459 251 L N 2.623 124.058 121.223 0.354 0.000 2.187 251 L HA 0.188 4.528 4.340 -0.001 0.000 0.213 251 L C 2.364 179.486 176.870 0.420 0.000 1.100 251 L CA 2.584 57.649 54.840 0.375 0.000 0.765 251 L CB -1.041 41.134 42.059 0.193 0.000 0.904 251 L HN 1.056 nan 8.230 nan 0.000 0.437 252 G N -0.831 108.169 108.800 0.334 0.000 2.507 252 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.221 252 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.221 252 G C 1.350 176.342 174.900 0.153 0.000 1.119 252 G CA 1.082 46.304 45.100 0.204 0.000 0.751 252 G HN 0.444 nan 8.290 nan 0.000 0.574 253 F N -0.549 119.462 119.950 0.102 0.000 2.408 253 F HA 0.162 4.688 4.527 -0.001 0.000 0.300 253 F C 1.844 177.415 175.800 -0.382 0.000 1.090 253 F CA 0.566 58.475 58.000 -0.153 0.000 1.427 253 F CB -0.155 38.785 39.000 -0.100 0.000 1.070 253 F HN 0.126 nan 8.300 nan 0.000 0.549 254 F N -0.608 119.416 119.950 0.124 0.000 2.731 254 F HA 0.169 4.695 4.527 -0.001 0.000 0.298 254 F C 0.960 176.766 175.800 0.010 0.000 1.106 254 F CA -0.064 57.959 58.000 0.039 0.000 1.329 254 F CB -0.050 38.985 39.000 0.058 0.000 1.100 254 F HN -0.385 nan 8.300 nan 0.000 0.592 255 K N 1.840 122.343 120.400 0.170 0.000 2.118 255 K HA 0.260 4.579 4.320 -0.001 0.000 0.267 255 K C -2.414 174.224 176.600 0.064 0.000 0.991 255 K CA -1.949 54.409 56.287 0.117 0.000 0.916 255 K CB 0.396 32.964 32.500 0.113 0.000 1.041 255 K HN -0.218 nan 8.250 nan 0.000 0.455 256 P HA 0.036 nan 4.420 nan 0.000 0.275 256 P C -1.147 176.215 177.300 0.102 0.000 1.228 256 P CA -0.282 62.843 63.100 0.041 0.000 0.786 256 P CB 0.591 32.289 31.700 -0.005 0.000 0.927 257 K N 2.788 123.204 120.400 0.026 0.000 2.250 257 K HA 0.185 4.505 4.320 -0.001 0.000 0.285 257 K C 0.544 177.186 176.600 0.070 0.000 1.097 257 K CA -0.156 56.159 56.287 0.046 0.000 0.913 257 K CB -0.369 32.115 32.500 -0.026 0.000 1.179 257 K HN 0.556 nan 8.250 nan 0.000 0.462 258 H N 4.077 123.133 119.070 -0.023 0.000 2.964 258 H HA 0.035 4.591 4.556 -0.001 0.000 0.328 258 H C -1.506 173.812 175.328 -0.017 0.000 1.030 258 H CA -1.156 54.884 56.048 -0.013 0.000 1.445 258 H CB 0.285 30.043 29.762 -0.008 0.000 1.449 258 H HN 0.361 nan 8.280 nan 0.000 0.581 259 P HA -0.061 nan 4.420 nan 0.000 0.268 259 P C 0.913 178.227 177.300 0.024 0.000 1.208 259 P CA -0.189 62.920 63.100 0.014 0.000 0.777 259 P CB 1.144 32.840 31.700 -0.006 0.000 0.875 260 L N 0.701 121.926 121.223 0.003 0.000 1.943 260 L HA -0.185 4.154 4.340 -0.001 0.000 0.215 260 L C 0.374 177.242 176.870 -0.002 0.000 1.074 260 L CA 1.555 56.393 54.840 -0.004 0.000 0.759 260 L CB -0.753 41.294 42.059 -0.020 0.000 0.888 260 L HN 0.442 nan 8.230 nan 0.000 0.433 261 E N 0.650 120.844 120.200 -0.009 0.000 4.675 261 E HA -0.188 4.162 4.350 -0.001 0.000 0.163 261 E C -0.790 175.803 176.600 -0.012 0.000 1.720 261 E CA 0.967 57.362 56.400 -0.007 0.000 1.052 261 E CB -1.917 27.786 29.700 0.006 0.000 1.047 261 E HN 0.539 nan 8.360 nan 0.000 0.344 262 I N -2.147 118.409 120.570 -0.023 0.000 2.957 262 I HA 0.516 4.685 4.170 -0.001 0.000 0.310 262 I C 0.575 176.675 176.117 -0.030 0.000 1.063 262 I CA -1.344 59.938 61.300 -0.030 0.000 1.033 262 I CB 1.592 39.565 38.000 -0.046 0.000 1.230 262 I HN -0.121 nan 8.210 nan 0.000 0.447 263 E N 2.994 123.178 120.200 -0.027 0.000 2.452 263 E HA 0.059 4.409 4.350 -0.001 0.000 0.261 263 E C -1.945 174.639 176.600 -0.027 0.000 0.987 263 E CA -1.309 55.081 56.400 -0.017 0.000 0.926 263 E CB 0.139 29.831 29.700 -0.013 0.000 0.934 263 E HN 0.442 nan 8.360 nan 0.000 0.452 264 P HA -0.065 nan 4.420 nan 0.000 0.244 264 P C 0.757 178.079 177.300 0.038 0.000 1.211 264 P CA 0.814 63.938 63.100 0.041 0.000 0.760 264 P CB 0.389 32.149 31.700 0.100 0.000 0.961 265 E N -0.832 119.367 120.200 -0.001 0.000 2.306 265 E HA 0.071 4.420 4.350 -0.001 0.000 0.201 265 E C 1.909 178.483 176.600 -0.042 0.000 0.874 265 E CA 0.231 56.633 56.400 0.003 0.000 0.972 265 E CB -0.000 29.709 29.700 0.016 0.000 0.957 265 E HN 0.058 nan 8.360 nan 0.000 0.492 266 R N 0.688 121.153 120.500 -0.059 0.000 2.092 266 R HA -0.014 4.326 4.340 -0.001 0.000 0.231 266 R C 2.501 178.722 176.300 -0.131 0.000 1.119 266 R CA 0.753 56.810 56.100 -0.073 0.000 0.970 266 R CB -0.212 30.053 30.300 -0.057 0.000 0.864 266 R HN 0.131 nan 8.270 nan 0.000 0.440 267 L N 0.829 121.930 121.223 -0.204 0.000 2.093 267 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 267 L C 2.790 179.347 176.870 -0.522 0.000 1.085 267 L CA 1.271 55.893 54.840 -0.363 0.000 0.755 267 L CB -0.292 41.492 42.059 -0.458 0.000 0.904 267 L HN 0.164 nan 8.230 nan 0.000 0.435 268 R N -0.050 120.176 120.500 -0.456 0.000 2.105 268 R HA -0.238 4.101 4.340 -0.001 0.000 0.239 268 R C 2.316 178.569 176.300 -0.078 0.000 1.135 268 R CA 1.737 57.709 56.100 -0.213 0.000 0.967 268 R CB -0.149 30.198 30.300 0.079 0.000 0.861 268 R HN 0.312 nan 8.270 nan 0.000 0.442 269 K N 0.303 120.656 120.400 -0.078 0.000 2.103 269 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 269 K C 2.125 178.699 176.600 -0.044 0.000 1.052 269 K CA 1.014 57.279 56.287 -0.037 0.000 0.945 269 K CB -0.014 32.467 32.500 -0.031 0.000 0.722 269 K HN 0.182 nan 8.250 nan 0.000 0.443 270 I N 0.647 121.167 120.570 -0.084 0.000 2.142 270 I HA -0.293 3.877 4.170 -0.001 0.000 0.240 270 I C 2.138 178.228 176.117 -0.045 0.000 1.078 270 I CA 1.034 62.291 61.300 -0.071 0.000 1.343 270 I CB -0.247 37.694 38.000 -0.100 0.000 1.046 270 I HN -0.087 nan 8.210 nan 0.000 0.405 271 V N 0.459 120.338 119.914 -0.059 0.000 2.568 271 V HA -0.283 3.837 4.120 -0.001 0.000 0.253 271 V C 2.369 178.491 176.094 0.046 0.000 1.072 271 V CA 1.767 64.075 62.300 0.014 0.000 1.084 271 V CB -0.730 31.140 31.823 0.078 0.000 0.676 271 V HN 0.443 nan 8.190 nan 0.000 0.469 272 E N -0.063 120.158 120.200 0.034 0.000 2.028 272 E HA -0.224 4.126 4.350 -0.001 0.000 0.190 272 E C 2.275 178.891 176.600 0.027 0.000 0.984 272 E CA 1.313 57.736 56.400 0.040 0.000 0.800 272 E CB -0.034 29.687 29.700 0.035 0.000 0.758 272 E HN 0.627 nan 8.360 nan 0.000 0.448 273 E N 0.245 120.452 120.200 0.012 0.000 2.204 273 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 273 E C 1.931 178.539 176.600 0.012 0.000 0.989 273 E CA 0.772 57.177 56.400 0.008 0.000 0.824 273 E CB 0.094 29.793 29.700 -0.002 0.000 0.756 273 E HN 0.058 nan 8.360 nan 0.000 0.477 274 R N -1.121 119.388 120.500 0.014 0.000 2.200 274 R HA 0.071 4.411 4.340 -0.001 0.000 0.208 274 R C 1.348 177.667 176.300 0.033 0.000 1.033 274 R CA 0.641 56.753 56.100 0.020 0.000 1.000 274 R CB 0.134 30.445 30.300 0.018 0.000 0.906 274 R HN 0.250 nan 8.270 nan 0.000 0.462 275 G N 1.533 110.357 108.800 0.040 0.000 2.187 275 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.261 275 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.261 275 G C 0.312 175.249 174.900 0.062 0.000 1.000 275 G CA 0.910 46.040 45.100 0.049 0.000 0.718 275 G HN 0.472 nan 8.290 nan 0.000 0.519 276 T N -2.037 112.557 114.554 0.068 0.000 2.824 276 T HA 0.738 5.088 4.350 -0.001 0.000 0.277 276 T C 0.363 175.130 174.700 0.112 0.000 0.975 276 T CA 0.092 62.242 62.100 0.083 0.000 0.966 276 T CB 2.169 71.082 68.868 0.074 0.000 1.054 276 T HN 1.585 nan 8.240 nan 0.000 0.533 277 A N 0.986 123.890 122.820 0.139 0.000 2.271 277 A HA 0.648 4.968 4.320 -0.001 0.000 0.317 277 A C -0.503 177.228 177.584 0.245 0.000 1.245 277 A CA -0.770 51.385 52.037 0.195 0.000 0.857 277 A CB 0.420 19.539 19.000 0.199 0.000 1.175 277 A HN 0.760 nan 8.150 nan 0.000 0.512 278 V N 3.551 123.617 119.914 0.252 0.000 2.448 278 V HA 0.760 4.880 4.120 -0.001 0.000 0.295 278 V C -0.551 175.713 176.094 0.282 0.000 1.025 278 V CA -0.363 62.047 62.300 0.184 0.000 0.859 278 V CB 0.423 32.357 31.823 0.185 0.000 0.988 278 V HN 0.902 nan 8.190 nan 0.000 0.431 279 F N 2.015 122.051 119.950 0.143 0.000 2.745 279 F HA 1.016 5.542 4.527 -0.001 0.000 0.316 279 F C -0.456 175.470 175.800 0.210 0.000 1.155 279 F CA -1.197 56.883 58.000 0.132 0.000 0.937 279 F CB 1.615 40.667 39.000 0.088 0.000 1.361 279 F HN 0.649 nan 8.300 nan 0.000 0.472 280 A N 0.724 123.788 122.820 0.406 0.000 2.515 280 A HA 0.758 5.078 4.320 -0.001 0.000 0.298 280 A C -1.909 175.922 177.584 0.412 0.000 1.059 280 A CA -0.923 51.322 52.037 0.346 0.000 0.698 280 A CB 1.720 20.881 19.000 0.268 0.000 1.289 280 A HN 0.853 nan 8.150 nan 0.000 0.404 281 V N 2.251 122.415 119.914 0.417 0.000 2.383 281 V HA 0.411 4.531 4.120 -0.001 0.000 0.275 281 V C 0.254 176.515 176.094 0.277 0.000 1.036 281 V CA -0.328 62.187 62.300 0.359 0.000 0.889 281 V CB 1.136 33.172 31.823 0.356 0.000 0.985 281 V HN 0.862 nan 8.190 nan 0.000 0.459 282 K N 5.902 126.387 120.400 0.142 0.000 2.221 282 K HA 0.754 5.074 4.320 -0.001 0.000 0.258 282 K C -1.224 175.371 176.600 -0.009 0.000 0.944 282 K CA -0.468 55.725 56.287 -0.157 0.000 0.823 282 K CB 1.453 33.767 32.500 -0.308 0.000 1.113 282 K HN 0.591 nan 8.250 nan 0.000 0.431 283 F N -0.474 119.409 119.950 -0.111 0.000 2.686 283 F HA 0.483 5.009 4.527 -0.001 0.000 0.311 283 F C -0.883 175.127 175.800 0.351 0.000 1.128 283 F CA -1.453 56.604 58.000 0.096 0.000 0.946 283 F CB 0.903 39.928 39.000 0.043 0.000 1.336 283 F HN 0.349 nan 8.300 nan 0.000 0.457 284 R N 1.993 122.855 120.500 0.604 0.000 2.537 284 R HA 0.170 4.510 4.340 -0.001 0.000 0.280 284 R C -0.307 176.073 176.300 0.134 0.000 1.058 284 R CA -0.438 55.834 56.100 0.286 0.000 1.057 284 R CB 0.667 31.087 30.300 0.201 0.000 0.973 284 R HN 0.778 nan 8.270 nan 0.000 0.438 285 K N 5.753 126.109 120.400 -0.073 0.000 2.383 285 K HA 0.136 4.456 4.320 -0.001 0.000 0.286 285 K C -2.122 174.478 176.600 0.000 0.000 1.051 285 K CA -1.369 54.874 56.287 -0.073 0.000 0.974 285 K CB 0.635 33.051 32.500 -0.139 0.000 0.968 285 K HN 0.295 nan 8.250 nan 0.000 0.475 286 P HA -0.061 nan 4.420 nan 0.000 0.267 286 P C -0.976 176.317 177.300 -0.010 0.000 1.201 286 P CA 0.022 63.142 63.100 0.033 0.000 0.775 286 P CB 0.455 32.183 31.700 0.046 0.000 0.854 287 D N 1.985 122.373 120.400 -0.019 0.000 2.631 287 D HA 0.286 4.925 4.640 -0.001 0.000 0.227 287 D C -0.562 175.723 176.300 -0.026 0.000 1.146 287 D CA -0.117 53.866 54.000 -0.029 0.000 1.009 287 D CB -1.115 39.663 40.800 -0.036 0.000 1.057 287 D HN 0.105 nan 8.370 nan 0.000 0.509 288 I N -1.249 119.310 120.570 -0.019 0.000 3.174 288 I HA 0.484 4.653 4.170 -0.001 0.000 0.313 288 I C 0.043 176.163 176.117 0.004 0.000 1.155 288 I CA -1.496 59.797 61.300 -0.012 0.000 0.977 288 I CB 0.870 38.861 38.000 -0.014 0.000 1.248 288 I HN -0.228 nan 8.210 nan 0.000 0.453 289 V N 0.697 120.623 119.914 0.020 0.000 3.237 289 V HA 0.066 4.186 4.120 -0.001 0.000 0.305 289 V C 0.666 176.809 176.094 0.082 0.000 1.096 289 V CA 0.121 62.451 62.300 0.049 0.000 1.130 289 V CB 0.186 32.045 31.823 0.059 0.000 1.048 289 V HN 0.843 nan 8.190 nan 0.000 0.484 290 D N 0.753 121.234 120.400 0.134 0.000 2.144 290 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 290 D C 1.529 177.988 176.300 0.266 0.000 0.978 290 D CA 1.380 55.539 54.000 0.266 0.000 0.833 290 D CB -0.243 40.723 40.800 0.277 0.000 0.961 290 D HN 0.766 nan 8.370 nan 0.000 0.470 291 D N -0.663 119.846 120.400 0.182 0.000 2.392 291 D HA -0.034 4.606 4.640 -0.001 0.000 0.228 291 D C 1.135 177.469 176.300 0.057 0.000 1.003 291 D CA 0.549 54.667 54.000 0.197 0.000 0.917 291 D CB 0.073 41.018 40.800 0.242 0.000 0.890 291 D HN 0.086 nan 8.370 nan 0.000 0.532 292 N N -1.053 117.672 118.700 0.042 0.000 2.516 292 N HA 0.095 4.834 4.740 -0.001 0.000 0.197 292 N C 1.188 176.674 175.510 -0.040 0.000 1.064 292 N CA -0.043 52.995 53.050 -0.020 0.000 0.866 292 N CB 0.244 38.729 38.487 -0.003 0.000 1.255 292 N HN 0.044 nan 8.380 nan 0.000 0.447 293 L N -0.303 120.910 121.223 -0.017 0.000 2.068 293 L HA 0.109 4.449 4.340 -0.001 0.000 0.204 293 L C 1.519 178.271 176.870 -0.197 0.000 1.076 293 L CA 1.637 56.414 54.840 -0.106 0.000 0.753 293 L CB -0.734 41.237 42.059 -0.148 0.000 0.910 293 L HN 0.120 nan 8.230 nan 0.000 0.439 294 Y N 0.324 120.542 120.300 -0.136 0.000 2.114 294 Y HA -0.114 4.435 4.550 -0.001 0.000 0.284 294 Y C -0.195 175.587 175.900 -0.196 0.000 1.143 294 Y CA 2.105 60.081 58.100 -0.205 0.000 1.135 294 Y CB -2.118 36.297 38.460 -0.075 0.000 0.980 294 Y HN 0.227 nan 8.280 nan 0.000 0.499 295 P HA -0.242 nan 4.420 nan 0.000 0.218 295 P C 1.139 178.384 177.300 -0.091 0.000 1.154 295 P CA 2.231 65.243 63.100 -0.147 0.000 0.872 295 P CB -0.073 31.394 31.700 -0.389 0.000 0.790 296 Q N -1.069 118.670 119.800 -0.101 0.000 2.046 296 Q HA -0.098 4.241 4.340 -0.001 0.000 0.200 296 Q C 2.294 178.255 176.000 -0.066 0.000 0.975 296 Q CA 1.099 56.862 55.803 -0.067 0.000 0.836 296 Q CB -0.736 27.967 28.738 -0.059 0.000 0.896 296 Q HN 0.254 nan 8.270 nan 0.000 0.428 297 L N 0.821 121.936 121.223 -0.179 0.000 2.043 297 L HA -0.269 4.071 4.340 -0.001 0.000 0.212 297 L C 2.241 179.051 176.870 -0.101 0.000 1.075 297 L CA 1.408 56.081 54.840 -0.278 0.000 0.752 297 L CB -0.377 41.185 42.059 -0.828 0.000 0.891 297 L HN 0.307 nan 8.230 nan 0.000 0.432 298 E N -0.408 119.780 120.200 -0.020 0.000 2.051 298 E HA -0.282 4.068 4.350 -0.001 0.000 0.192 298 E C 2.226 178.930 176.600 0.173 0.000 0.991 298 E CA 1.379 57.934 56.400 0.258 0.000 0.799 298 E CB -0.136 29.707 29.700 0.237 0.000 0.748 298 E HN 0.362 nan 8.360 nan 0.000 0.449 299 R N 1.012 121.569 120.500 0.095 0.000 2.083 299 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 299 R C 2.245 178.618 176.300 0.122 0.000 1.137 299 R CA 1.584 57.737 56.100 0.088 0.000 0.951 299 R CB -0.319 30.009 30.300 0.046 0.000 0.851 299 R HN 0.139 nan 8.270 nan 0.000 0.434 300 A N 0.188 123.078 122.820 0.116 0.000 1.877 300 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 300 A C 2.312 180.049 177.584 0.255 0.000 1.186 300 A CA 1.900 54.026 52.037 0.148 0.000 0.620 300 A CB -1.044 18.020 19.000 0.107 0.000 0.822 300 A HN 0.503 nan 8.150 nan 0.000 0.443 301 S N -1.026 114.852 115.700 0.296 0.000 2.370 301 S HA -0.215 4.255 4.470 -0.001 0.000 0.226 301 S C 2.229 177.068 174.600 0.398 0.000 1.033 301 S CA 1.677 60.111 58.200 0.390 0.000 1.011 301 S CB -0.367 63.039 63.200 0.344 0.000 0.852 301 S HN 0.612 nan 8.310 nan 0.000 0.457 302 R N 0.451 121.106 120.500 0.258 0.000 2.066 302 R HA -0.045 4.294 4.340 -0.001 0.000 0.232 302 R C 2.102 178.548 176.300 0.243 0.000 1.131 302 R CA 1.302 57.526 56.100 0.207 0.000 0.955 302 R CB -0.137 30.237 30.300 0.123 0.000 0.851 302 R HN 0.203 nan 8.270 nan 0.000 0.432 303 K N 0.597 121.119 120.400 0.203 0.000 2.097 303 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 303 K C 2.079 178.735 176.600 0.093 0.000 1.049 303 K CA 1.248 57.632 56.287 0.163 0.000 0.933 303 K CB -0.299 32.311 32.500 0.183 0.000 0.717 303 K HN 0.354 nan 8.250 nan 0.000 0.442 304 I N -0.116 120.536 120.570 0.137 0.000 2.439 304 I HA -0.205 3.965 4.170 -0.001 0.000 0.251 304 I C 2.252 178.346 176.117 -0.038 0.000 1.139 304 I CA 0.694 61.968 61.300 -0.044 0.000 1.438 304 I CB -0.219 37.762 38.000 -0.032 0.000 1.085 304 I HN -0.056 nan 8.210 nan 0.000 0.427 305 F N 2.015 121.999 119.950 0.057 0.000 2.113 305 F HA -0.210 4.316 4.527 -0.001 0.000 0.297 305 F C 2.470 178.275 175.800 0.010 0.000 1.103 305 F CA 1.760 59.809 58.000 0.082 0.000 1.248 305 F CB -0.087 39.038 39.000 0.208 0.000 0.999 305 F HN -0.016 nan 8.300 nan 0.000 0.475 306 E N -0.432 119.940 120.200 0.286 0.000 2.118 306 E HA -0.270 4.079 4.350 -0.001 0.000 0.195 306 E C 2.029 178.625 176.600 -0.006 0.000 0.992 306 E CA 1.543 58.033 56.400 0.150 0.000 0.804 306 E CB -0.476 29.305 29.700 0.135 0.000 0.741 306 E HN 0.519 nan 8.360 nan 0.000 0.458 307 F N 1.418 121.209 119.950 -0.266 0.000 2.046 307 F HA -0.207 4.320 4.527 -0.001 0.000 0.297 307 F C 1.929 177.586 175.800 -0.237 0.000 1.123 307 F CA 1.424 59.175 58.000 -0.414 0.000 1.199 307 F CB -0.473 37.942 39.000 -0.976 0.000 0.972 307 F HN -0.098 nan 8.300 nan 0.000 0.474 308 L N 0.283 121.204 121.223 -0.503 0.000 2.081 308 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 308 L C 2.580 179.264 176.870 -0.310 0.000 1.080 308 L CA 2.020 56.598 54.840 -0.436 0.000 0.754 308 L CB -0.794 41.063 42.059 -0.337 0.000 0.893 308 L HN 0.335 nan 8.230 nan 0.000 0.433 309 E N -0.042 119.973 120.200 -0.308 0.000 2.047 309 E HA -0.241 4.108 4.350 -0.001 0.000 0.191 309 E C 2.411 178.910 176.600 -0.168 0.000 0.987 309 E CA 0.791 57.066 56.400 -0.208 0.000 0.799 309 E CB 0.037 29.667 29.700 -0.116 0.000 0.752 309 E HN 0.257 nan 8.360 nan 0.000 0.449 310 R N 0.408 120.804 120.500 -0.173 0.000 2.081 310 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 310 R C 1.568 177.743 176.300 -0.207 0.000 1.131 310 R CA 1.321 57.337 56.100 -0.140 0.000 0.960 310 R CB 0.044 30.289 30.300 -0.090 0.000 0.856 310 R HN 0.121 nan 8.270 nan 0.000 0.436 311 E N 0.417 120.406 120.200 -0.351 0.000 2.511 311 E HA -0.049 4.300 4.350 -0.001 0.000 0.196 311 E C -0.231 176.063 176.600 -0.511 0.000 1.066 311 E CA 0.258 56.414 56.400 -0.406 0.000 0.871 311 E CB -0.120 29.276 29.700 -0.507 0.000 0.863 311 E HN 0.394 nan 8.360 nan 0.000 0.520 312 N N -1.264 117.212 118.700 -0.373 0.000 2.869 312 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 312 N C -0.023 175.254 175.510 -0.388 0.000 1.104 312 N CA 0.242 53.094 53.050 -0.330 0.000 0.760 312 N CB -1.552 36.761 38.487 -0.291 0.000 1.108 312 N HN 0.066 nan 8.380 nan 0.000 0.555 313 F N 0.718 120.565 119.950 -0.171 0.000 2.797 313 F HA 0.287 4.814 4.527 -0.001 0.000 0.302 313 F C 0.999 176.730 175.800 -0.116 0.000 1.130 313 F CA 0.303 58.223 58.000 -0.132 0.000 1.387 313 F CB -0.010 38.893 39.000 -0.162 0.000 1.107 313 F HN 0.097 nan 8.300 nan 0.000 0.577 314 M N 1.103 120.698 119.600 -0.007 0.000 3.574 314 M HA -0.155 4.325 4.480 -0.001 0.000 0.163 314 M C -2.695 173.572 176.300 -0.055 0.000 1.436 314 M CA -0.147 55.132 55.300 -0.035 0.000 0.948 314 M CB -1.746 30.854 32.600 -0.001 0.000 1.302 314 M HN -0.128 nan 8.290 nan 0.000 0.523 315 P HA 0.262 nan 4.420 nan 0.000 0.280 315 P C 0.363 177.627 177.300 -0.059 0.000 1.244 315 P CA -0.317 62.612 63.100 -0.284 0.000 0.784 315 P CB 1.368 32.495 31.700 -0.955 0.000 0.913 316 L N 2.308 123.579 121.223 0.080 0.000 2.062 316 L HA 0.148 4.487 4.340 -0.001 0.000 0.202 316 L C 1.584 178.626 176.870 0.285 0.000 1.079 316 L CA 1.241 56.175 54.840 0.156 0.000 0.755 316 L CB 0.030 42.147 42.059 0.096 0.000 0.913 316 L HN 0.426 nan 8.230 nan 0.000 0.445 317 R N -1.777 118.902 120.500 0.299 0.000 2.781 317 R HA 0.414 4.753 4.340 -0.001 0.000 0.269 317 R C -1.409 175.058 176.300 0.279 0.000 1.025 317 R CA -0.362 55.894 56.100 0.261 0.000 0.914 317 R CB 2.311 32.652 30.300 0.069 0.000 1.236 317 R HN 0.175 nan 8.270 nan 0.000 0.465 318 S N -0.076 115.668 115.700 0.073 0.000 2.564 318 S HA 0.922 5.392 4.470 -0.001 0.000 0.274 318 S C -1.307 173.140 174.600 -0.255 0.000 1.124 318 S CA -0.655 57.494 58.200 -0.085 0.000 0.869 318 S CB 2.458 65.692 63.200 0.057 0.000 1.105 318 S HN 0.775 nan 8.310 nan 0.000 0.472 319 A N 1.008 123.610 122.820 -0.363 0.000 2.593 319 A HA 0.946 5.266 4.320 -0.001 0.000 0.290 319 A C -1.494 175.900 177.584 -0.318 0.000 1.126 319 A CA -0.926 50.863 52.037 -0.414 0.000 0.695 319 A CB 0.987 19.811 19.000 -0.293 0.000 1.290 319 A HN 1.707 nan 8.150 nan 0.000 0.414 320 F N -1.262 118.651 119.950 -0.062 0.000 2.626 320 F HA 0.931 5.457 4.527 -0.001 0.000 0.311 320 F C -0.736 175.083 175.800 0.031 0.000 1.088 320 F CA -1.533 56.456 58.000 -0.018 0.000 0.949 320 F CB 1.611 40.611 39.000 0.001 0.000 1.322 320 F HN 0.622 nan 8.300 nan 0.000 0.461 321 K N 1.155 121.781 120.400 0.376 0.000 2.464 321 K HA 0.852 5.171 4.320 -0.001 0.000 0.253 321 K C -1.960 174.774 176.600 0.224 0.000 0.933 321 K CA -0.619 55.834 56.287 0.277 0.000 0.801 321 K CB 2.188 34.770 32.500 0.137 0.000 1.271 321 K HN 1.146 nan 8.250 nan 0.000 0.430 322 A N 3.000 125.909 122.820 0.149 0.000 2.431 322 A HA 0.492 4.811 4.320 -0.001 0.000 0.318 322 A C -0.276 177.369 177.584 0.102 0.000 1.330 322 A CA -0.391 51.669 52.037 0.038 0.000 0.804 322 A CB 0.146 19.055 19.000 -0.153 0.000 1.135 322 A HN 0.856 nan 8.150 nan 0.000 0.483 323 S N 1.586 117.378 115.700 0.154 0.000 2.671 323 S HA 0.262 4.731 4.470 -0.001 0.000 0.272 323 S C 0.884 175.521 174.600 0.061 0.000 1.174 323 S CA 0.266 58.550 58.200 0.141 0.000 1.004 323 S CB 0.320 63.664 63.200 0.239 0.000 1.077 323 S HN 0.643 nan 8.310 nan 0.000 0.553 324 E N 0.334 120.559 120.200 0.042 0.000 2.065 324 E HA -0.227 4.122 4.350 -0.001 0.000 0.201 324 E C 1.734 178.282 176.600 -0.087 0.000 1.016 324 E CA 1.848 58.240 56.400 -0.015 0.000 0.818 324 E CB -0.087 29.604 29.700 -0.016 0.000 0.749 324 E HN 0.815 nan 8.360 nan 0.000 0.453 325 E N -1.337 118.769 120.200 -0.156 0.000 2.474 325 E HA 0.106 4.455 4.350 -0.001 0.000 0.215 325 E C -0.282 175.982 176.600 -0.560 0.000 0.867 325 E CA -0.153 56.011 56.400 -0.394 0.000 1.135 325 E CB 0.665 30.023 29.700 -0.571 0.000 1.147 325 E HN -0.013 nan 8.360 nan 0.000 0.534 326 F N -0.121 119.773 119.950 -0.093 0.000 2.561 326 F HA 0.434 4.961 4.527 -0.001 0.000 0.321 326 F C -0.181 175.366 175.800 -0.422 0.000 1.065 326 F CA -1.105 56.729 58.000 -0.277 0.000 0.934 326 F CB 1.696 40.511 39.000 -0.308 0.000 1.215 326 F HN -0.128 nan 8.300 nan 0.000 0.471 327 C N 1.473 120.411 119.300 -0.603 0.000 2.493 327 C HA 0.637 5.097 4.460 -0.001 0.000 0.326 327 C C -1.286 173.203 174.990 -0.836 0.000 1.200 327 C CA -1.005 57.577 59.018 -0.726 0.000 1.739 327 C CB 0.783 27.852 27.740 -1.117 0.000 2.300 327 C HN 0.633 nan 8.230 nan 0.000 0.500 328 Y N 2.704 122.905 120.300 -0.166 0.000 2.327 328 Y HA 0.569 5.118 4.550 -0.001 0.000 0.325 328 Y C -0.155 175.784 175.900 0.065 0.000 0.999 328 Y CA -0.616 57.474 58.100 -0.017 0.000 1.195 328 Y CB 0.617 39.080 38.460 0.004 0.000 1.132 328 Y HN 0.392 nan 8.280 nan 0.000 0.455 329 L N 5.276 126.648 121.223 0.247 0.000 2.276 329 L HA 0.546 4.885 4.340 -0.001 0.000 0.286 329 L C -0.708 176.066 176.870 -0.159 0.000 1.061 329 L CA -0.412 54.490 54.840 0.102 0.000 0.807 329 L CB 0.714 42.935 42.059 0.270 0.000 1.177 329 L HN 0.485 nan 8.230 nan 0.000 0.429 330 L N 3.890 124.814 121.223 -0.498 0.000 2.346 330 L HA 0.633 4.972 4.340 -0.001 0.000 0.276 330 L C -0.907 175.416 176.870 -0.911 0.000 1.006 330 L CA -0.253 54.298 54.840 -0.482 0.000 0.817 330 L CB 1.432 43.359 42.059 -0.221 0.000 1.272 330 L HN 0.315 nan 8.230 nan 0.000 0.421 331 F N 0.209 119.957 119.950 -0.338 0.000 2.588 331 F HA 0.498 5.024 4.527 -0.001 0.000 0.310 331 F C -0.154 175.388 175.800 -0.429 0.000 1.082 331 F CA -0.699 57.056 58.000 -0.407 0.000 0.929 331 F CB 2.070 40.690 39.000 -0.633 0.000 1.254 331 F HN 0.373 nan 8.300 nan 0.000 0.455 332 E N 1.807 121.997 120.200 -0.016 0.000 2.176 332 E HA 0.634 4.983 4.350 -0.001 0.000 0.267 332 E C -1.720 174.907 176.600 0.044 0.000 0.893 332 E CA -0.428 55.974 56.400 0.004 0.000 0.761 332 E CB 1.321 31.039 29.700 0.031 0.000 1.133 332 E HN 0.743 nan 8.360 nan 0.000 0.409 333 C N 3.519 122.867 119.300 0.079 0.000 2.456 333 C HA 0.253 4.712 4.460 -0.001 0.000 0.325 333 C C 1.187 176.235 174.990 0.097 0.000 1.217 333 C CA -0.493 58.581 59.018 0.093 0.000 1.687 333 C CB 1.599 29.433 27.740 0.156 0.000 2.270 333 C HN 0.901 nan 8.230 nan 0.000 0.499 334 Q N 0.774 120.621 119.800 0.079 0.000 2.311 334 Q HA 0.136 4.475 4.340 -0.001 0.000 0.203 334 Q C 0.025 176.078 176.000 0.087 0.000 0.954 334 Q CA 0.876 56.722 55.803 0.071 0.000 0.885 334 Q CB 0.218 28.986 28.738 0.050 0.000 0.963 334 Q HN 0.570 nan 8.270 nan 0.000 0.471 335 I N 1.027 121.674 120.570 0.128 0.000 2.328 335 I HA 0.116 4.286 4.170 -0.001 0.000 0.287 335 I C 0.555 176.784 176.117 0.185 0.000 1.012 335 I CA -0.019 61.375 61.300 0.157 0.000 1.195 335 I CB 1.474 39.587 38.000 0.190 0.000 1.350 335 I HN 0.009 nan 8.210 nan 0.000 0.464 336 K N 3.396 123.875 120.400 0.132 0.000 2.167 336 K HA 0.062 4.382 4.320 -0.001 0.000 0.203 336 K C 0.564 177.233 176.600 0.115 0.000 1.052 336 K CA 0.848 57.198 56.287 0.106 0.000 0.956 336 K CB 0.561 33.111 32.500 0.083 0.000 0.735 336 K HN 0.539 nan 8.250 nan 0.000 0.451 337 E N 0.430 120.719 120.200 0.147 0.000 2.388 337 E HA 0.230 4.579 4.350 -0.001 0.000 0.289 337 E C -1.833 174.851 176.600 0.140 0.000 0.944 337 E CA -0.354 56.143 56.400 0.161 0.000 0.792 337 E CB 1.697 31.457 29.700 0.099 0.000 1.239 337 E HN 0.002 nan 8.360 nan 0.000 0.412 338 I N 2.096 122.756 120.570 0.151 0.000 2.863 338 I HA 0.384 4.553 4.170 -0.001 0.000 0.311 338 I C 0.265 176.403 176.117 0.035 0.000 1.026 338 I CA -0.412 60.910 61.300 0.037 0.000 1.077 338 I CB 1.687 39.621 38.000 -0.111 0.000 1.262 338 I HN 0.649 nan 8.210 nan 0.000 0.461 339 S N 4.670 120.375 115.700 0.008 0.000 2.576 339 S HA 0.096 4.565 4.470 -0.001 0.000 0.272 339 S C 1.013 175.634 174.600 0.035 0.000 1.352 339 S CA -0.132 58.078 58.200 0.015 0.000 1.021 339 S CB 1.102 64.299 63.200 -0.004 0.000 0.887 339 S HN 0.833 nan 8.310 nan 0.000 0.542 340 R N 1.175 121.702 120.500 0.045 0.000 2.090 340 R HA 0.085 4.425 4.340 -0.001 0.000 0.228 340 R C 0.772 177.145 176.300 0.122 0.000 1.110 340 R CA 0.945 57.088 56.100 0.073 0.000 0.973 340 R CB -0.436 29.908 30.300 0.073 0.000 0.869 340 R HN 0.604 nan 8.270 nan 0.000 0.440 341 V N 1.555 121.522 119.914 0.087 0.000 2.607 341 V HA 0.383 4.502 4.120 -0.001 0.000 0.289 341 V C -0.586 175.651 176.094 0.238 0.000 1.053 341 V CA -0.388 61.981 62.300 0.115 0.000 0.996 341 V CB 0.883 32.636 31.823 -0.116 0.000 0.995 341 V HN 0.274 nan 8.190 nan 0.000 0.476 342 F N 4.911 124.920 119.950 0.098 0.000 2.675 342 F HA 0.856 5.382 4.527 -0.001 0.000 0.324 342 F C -0.501 175.464 175.800 0.276 0.000 1.106 342 F CA -1.598 56.483 58.000 0.135 0.000 0.970 342 F CB 1.407 40.446 39.000 0.065 0.000 1.385 342 F HN 0.544 nan 8.300 nan 0.000 0.489 343 R N 0.714 121.301 120.500 0.146 0.000 2.474 343 R HA 0.669 5.008 4.340 -0.001 0.000 0.295 343 R C 0.045 176.405 176.300 0.101 0.000 0.980 343 R CA -0.887 55.272 56.100 0.099 0.000 0.934 343 R CB 1.937 32.402 30.300 0.276 0.000 1.101 343 R HN 0.826 nan 8.270 nan 0.000 0.469 344 R N 2.392 122.922 120.500 0.051 0.000 2.087 344 R HA 0.290 4.630 4.340 -0.001 0.000 0.213 344 R C -0.085 176.233 176.300 0.030 0.000 1.137 344 R CA 0.689 56.826 56.100 0.062 0.000 1.022 344 R CB 0.406 30.712 30.300 0.010 0.000 0.920 344 R HN 0.818 nan 8.270 nan 0.000 0.451 345 M N -0.374 119.115 119.600 -0.186 0.000 4.046 345 M HA -0.119 4.360 4.480 -0.001 0.000 0.157 345 M C -0.841 175.014 176.300 -0.742 0.000 1.532 345 M CA 0.610 55.302 55.300 -1.013 0.000 1.097 345 M CB -0.952 30.925 32.600 -1.204 0.000 1.346 345 M HN 0.487 nan 8.290 nan 0.000 0.191 346 G N 5.431 113.596 108.800 -1.058 0.000 3.212 346 G HA2 0.925 4.884 3.960 -0.001 0.000 0.188 346 G HA3 0.925 4.884 3.960 -0.001 0.000 0.188 346 G C -3.273 171.143 174.900 -0.807 0.000 1.254 346 G CA -0.634 43.643 45.100 -1.372 0.000 0.957 346 G HN 0.434 nan 8.290 nan 0.000 0.596 347 P HA 0.293 nan 4.420 nan 0.000 0.276 347 P C -0.534 176.656 177.300 -0.183 0.000 1.244 347 P CA -0.396 62.505 63.100 -0.331 0.000 0.801 347 P CB 0.666 32.220 31.700 -0.243 0.000 1.006 348 Q N 0.272 119.983 119.800 -0.147 0.000 2.432 348 Q HA 0.060 4.400 4.340 -0.001 0.000 0.264 348 Q C 1.016 176.999 176.000 -0.029 0.000 1.035 348 Q CA 0.063 55.810 55.803 -0.093 0.000 0.908 348 Q CB 0.035 28.667 28.738 -0.177 0.000 1.280 348 Q HN 0.494 nan 8.270 nan 0.000 0.455 349 F N 1.043 121.029 119.950 0.061 0.000 2.192 349 F HA -0.226 4.300 4.527 -0.001 0.000 0.301 349 F C 1.433 177.313 175.800 0.133 0.000 1.079 349 F CA 1.463 59.567 58.000 0.174 0.000 1.303 349 F CB -0.367 38.669 39.000 0.060 0.000 1.024 349 F HN 0.590 nan 8.300 nan 0.000 0.494 350 E N 0.175 119.933 120.200 -0.737 0.000 2.204 350 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 350 E C 0.202 176.694 176.600 -0.179 0.000 0.989 350 E CA 0.987 57.094 56.400 -0.488 0.000 0.824 350 E CB -0.866 28.448 29.700 -0.643 0.000 0.756 350 E HN 0.428 nan 8.360 nan 0.000 0.477 351 D N 2.104 122.416 120.400 -0.146 0.000 2.489 351 D HA 0.000 4.639 4.640 -0.001 0.000 0.237 351 D C 0.771 177.043 176.300 -0.045 0.000 1.212 351 D CA 0.088 54.034 54.000 -0.091 0.000 1.058 351 D CB 0.224 40.962 40.800 -0.103 0.000 1.098 351 D HN 0.121 nan 8.370 nan 0.000 0.509 352 E N 2.089 122.272 120.200 -0.028 0.000 2.048 352 E HA -0.267 4.082 4.350 -0.001 0.000 0.202 352 E C 1.765 178.347 176.600 -0.029 0.000 1.021 352 E CA 1.096 57.489 56.400 -0.012 0.000 0.825 352 E CB 0.281 29.978 29.700 -0.005 0.000 0.756 352 E HN 0.369 nan 8.360 nan 0.000 0.454 353 R N 0.372 120.852 120.500 -0.032 0.000 2.083 353 R HA -0.096 4.243 4.340 -0.001 0.000 0.237 353 R C 1.868 178.146 176.300 -0.036 0.000 1.137 353 R CA 1.082 57.163 56.100 -0.032 0.000 0.951 353 R CB -0.656 29.626 30.300 -0.030 0.000 0.851 353 R HN 0.306 nan 8.270 nan 0.000 0.434 354 N N 0.232 118.905 118.700 -0.045 0.000 2.416 354 N HA -0.059 4.680 4.740 -0.001 0.000 0.177 354 N C 1.831 177.316 175.510 -0.040 0.000 1.036 354 N CA 0.521 53.545 53.050 -0.043 0.000 0.901 354 N CB 0.199 38.645 38.487 -0.067 0.000 0.976 354 N HN -0.003 nan 8.380 nan 0.000 0.444 355 V N 1.703 121.572 119.914 -0.075 0.000 2.323 355 V HA -0.203 3.917 4.120 -0.001 0.000 0.244 355 V C 2.475 178.491 176.094 -0.130 0.000 1.041 355 V CA 1.420 63.635 62.300 -0.142 0.000 1.025 355 V CB -0.336 31.366 31.823 -0.202 0.000 0.656 355 V HN 0.172 nan 8.190 nan 0.000 0.451 356 K N 1.054 121.396 120.400 -0.097 0.000 2.001 356 K HA -0.242 4.078 4.320 -0.001 0.000 0.214 356 K C 2.084 178.647 176.600 -0.062 0.000 1.050 356 K CA 1.948 58.185 56.287 -0.084 0.000 0.934 356 K CB -0.452 32.015 32.500 -0.056 0.000 0.718 356 K HN 0.346 nan 8.250 nan 0.000 0.443 357 K N -0.989 119.395 120.400 -0.028 0.000 2.063 357 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 357 K C 2.137 178.738 176.600 0.002 0.000 1.048 357 K CA 1.749 58.029 56.287 -0.010 0.000 0.928 357 K CB -0.346 32.160 32.500 0.009 0.000 0.713 357 K HN 0.194 nan 8.250 nan 0.000 0.442 358 F N 0.698 120.567 119.950 -0.136 0.000 2.325 358 F HA -0.042 4.485 4.527 -0.001 0.000 0.299 358 F C 1.659 177.359 175.800 -0.166 0.000 1.090 358 F CA 0.867 58.781 58.000 -0.143 0.000 1.392 358 F CB 0.199 39.101 39.000 -0.163 0.000 1.053 358 F HN -0.097 nan 8.300 nan 0.000 0.521 359 L N -0.656 120.474 121.223 -0.155 0.000 2.585 359 L HA 0.030 4.369 4.340 -0.001 0.000 0.226 359 L C 2.312 179.068 176.870 -0.190 0.000 1.113 359 L CA 0.695 55.389 54.840 -0.243 0.000 0.876 359 L CB -0.276 41.586 42.059 -0.328 0.000 1.072 359 L HN 0.217 nan 8.230 nan 0.000 0.468 360 S N -0.740 114.868 115.700 -0.153 0.000 2.377 360 S HA -0.004 4.466 4.470 -0.001 0.000 0.223 360 S C 0.992 175.520 174.600 -0.121 0.000 1.030 360 S CA -0.257 57.876 58.200 -0.113 0.000 0.970 360 S CB -0.264 62.887 63.200 -0.083 0.000 0.830 360 S HN 0.247 nan 8.310 nan 0.000 0.473 361 R N 2.763 123.169 120.500 -0.157 0.000 2.466 361 R HA -0.011 4.329 4.340 -0.001 0.000 0.280 361 R C -0.940 175.281 176.300 -0.131 0.000 0.926 361 R CA 0.342 56.348 56.100 -0.157 0.000 1.127 361 R CB -0.791 29.361 30.300 -0.247 0.000 0.871 361 R HN 0.449 nan 8.270 nan 0.000 0.421 362 N N 2.396 121.044 118.700 -0.087 0.000 2.475 362 N HA 0.140 4.879 4.740 -0.001 0.000 0.267 362 N C -0.160 175.318 175.510 -0.054 0.000 1.169 362 N CA 0.280 53.292 53.050 -0.064 0.000 0.947 362 N CB 0.772 39.232 38.487 -0.045 0.000 1.061 362 N HN 0.291 nan 8.380 nan 0.000 0.466 363 R N 0.669 121.144 120.500 -0.042 0.000 2.799 363 R HA 0.572 4.911 4.340 -0.001 0.000 0.270 363 R C 0.002 176.285 176.300 -0.028 0.000 1.010 363 R CA -0.836 55.260 56.100 -0.006 0.000 0.916 363 R CB 1.390 31.703 30.300 0.022 0.000 1.228 363 R HN 0.543 nan 8.270 nan 0.000 0.469 364 A N 1.095 123.895 122.820 -0.033 0.000 2.123 364 A HA 0.238 4.558 4.320 -0.001 0.000 0.214 364 A C -0.111 177.138 177.584 -0.557 0.000 1.152 364 A CA 0.909 52.769 52.037 -0.294 0.000 0.728 364 A CB 0.147 18.935 19.000 -0.354 0.000 0.814 364 A HN 0.385 nan 8.150 nan 0.000 0.464 365 F N -0.898 119.109 119.950 0.096 0.000 2.565 365 F HA 0.457 4.983 4.527 -0.001 0.000 0.313 365 F C 0.440 176.361 175.800 0.201 0.000 1.091 365 F CA -1.025 57.071 58.000 0.159 0.000 0.915 365 F CB 1.299 40.443 39.000 0.240 0.000 1.208 365 F HN -0.147 nan 8.300 nan 0.000 0.453 366 R N 2.674 123.400 120.500 0.378 0.000 2.486 366 R HA 0.115 4.454 4.340 -0.001 0.000 0.303 366 R C -2.277 174.277 176.300 0.423 0.000 0.958 366 R CA -1.070 55.224 56.100 0.324 0.000 1.077 366 R CB 0.109 30.576 30.300 0.278 0.000 0.921 366 R HN 0.257 nan 8.270 nan 0.000 0.406 367 P HA 0.123 nan 4.420 nan 0.000 0.273 367 P C -0.904 176.774 177.300 0.631 0.000 1.250 367 P CA -0.107 63.268 63.100 0.459 0.000 0.793 367 P CB 0.435 32.372 31.700 0.395 0.000 1.011 368 F N -2.423 117.702 119.950 0.292 0.000 2.645 368 F HA 0.679 5.205 4.527 -0.001 0.000 0.310 368 F C -1.155 174.551 175.800 -0.157 0.000 1.102 368 F CA -1.414 56.618 58.000 0.053 0.000 0.952 368 F CB 0.804 39.790 39.000 -0.023 0.000 1.326 368 F HN 0.009 nan 8.300 nan 0.000 0.456 369 I N 1.448 121.764 120.570 -0.423 0.000 2.488 369 I HA 0.447 4.616 4.170 -0.001 0.000 0.299 369 I C -0.720 175.296 176.117 -0.168 0.000 0.984 369 I CA -0.327 60.640 61.300 -0.556 0.000 1.250 369 I CB 1.829 39.383 38.000 -0.744 0.000 1.389 369 I HN 0.798 nan 8.210 nan 0.000 0.488 370 E N 5.814 125.949 120.200 -0.108 0.000 2.343 370 E HA 0.189 4.539 4.350 -0.001 0.000 0.286 370 E C -0.967 175.650 176.600 0.029 0.000 0.915 370 E CA -0.571 55.804 56.400 -0.040 0.000 0.784 370 E CB 0.915 30.538 29.700 -0.127 0.000 1.251 370 E HN 0.664 nan 8.360 nan 0.000 0.407 371 N N 3.146 121.848 118.700 0.003 0.000 2.714 371 N HA -0.257 4.482 4.740 -0.001 0.000 0.252 371 N C 0.397 175.955 175.510 0.080 0.000 1.014 371 N CA 1.052 54.126 53.050 0.039 0.000 0.735 371 N CB -0.882 37.641 38.487 0.060 0.000 0.924 371 N HN 0.997 nan 8.380 nan 0.000 0.540 372 G N 0.034 108.862 108.800 0.045 0.000 2.198 372 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 372 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 372 G C -0.041 174.984 174.900 0.208 0.000 1.025 372 G CA 0.888 46.099 45.100 0.184 0.000 0.769 372 G HN 0.805 nan 8.290 nan 0.000 0.507 373 R N -1.250 119.287 120.500 0.062 0.000 2.604 373 R HA 0.506 4.845 4.340 -0.001 0.000 0.281 373 R C -0.894 175.336 176.300 -0.116 0.000 1.020 373 R CA -1.211 54.877 56.100 -0.020 0.000 0.899 373 R CB 0.991 31.262 30.300 -0.048 0.000 1.205 373 R HN 0.102 nan 8.270 nan 0.000 0.450 374 W N 4.099 125.268 121.300 -0.218 0.000 2.356 374 W HA 0.259 4.918 4.660 -0.001 0.000 0.311 374 W C -0.648 175.588 176.519 -0.472 0.000 1.328 374 W CA 0.179 57.379 57.345 -0.242 0.000 1.251 374 W CB 0.546 29.900 29.460 -0.177 0.000 1.280 374 W HN 0.410 nan 8.180 nan 0.000 0.524 375 W N 2.678 123.733 121.300 -0.408 0.000 2.706 375 W HA 0.715 5.375 4.660 -0.001 0.000 0.346 375 W C -0.403 175.884 176.519 -0.388 0.000 1.071 375 W CA -1.066 55.964 57.345 -0.525 0.000 1.206 375 W CB 1.370 30.234 29.460 -0.994 0.000 1.413 375 W HN 0.380 nan 8.180 nan 0.000 0.542 376 A N 1.952 124.840 122.820 0.112 0.000 2.449 376 A HA 0.807 5.126 4.320 -0.001 0.000 0.302 376 A C -1.707 175.840 177.584 -0.060 0.000 1.048 376 A CA -0.768 51.303 52.037 0.057 0.000 0.708 376 A CB 0.617 19.652 19.000 0.058 0.000 1.274 376 A HN 0.388 nan 8.150 nan 0.000 0.410 377 F N 1.077 121.135 119.950 0.179 0.000 2.443 377 F HA 0.538 5.064 4.527 -0.001 0.000 0.353 377 F C 0.935 176.682 175.800 -0.088 0.000 1.101 377 F CA 0.584 58.582 58.000 -0.003 0.000 1.226 377 F CB 0.934 39.912 39.000 -0.037 0.000 1.140 377 F HN 0.683 nan 8.300 nan 0.000 0.557 378 E N 1.144 121.280 120.200 -0.105 0.000 2.446 378 E HA 0.520 4.869 4.350 -0.001 0.000 0.276 378 E C -1.234 175.440 176.600 0.124 0.000 0.969 378 E CA -1.110 55.236 56.400 -0.091 0.000 0.800 378 E CB 1.802 31.341 29.700 -0.268 0.000 1.341 378 E HN 0.267 nan 8.360 nan 0.000 0.460 379 M N 1.457 121.216 119.600 0.265 0.000 2.238 379 M HA 0.410 4.889 4.480 -0.001 0.000 0.350 379 M C -0.223 176.256 176.300 0.299 0.000 1.138 379 M CA -0.304 55.162 55.300 0.277 0.000 1.040 379 M CB 0.932 33.636 32.600 0.174 0.000 1.639 379 M HN 0.359 nan 8.290 nan 0.000 0.451 380 R N 1.319 121.929 120.500 0.183 0.000 2.594 380 R HA 0.125 4.465 4.340 -0.001 0.000 0.272 380 R C 0.895 177.113 176.300 -0.137 0.000 1.074 380 R CA -0.130 55.911 56.100 -0.098 0.000 1.105 380 R CB 1.072 31.264 30.300 -0.179 0.000 1.008 380 R HN 0.587 nan 8.270 nan 0.000 0.472 381 K N 1.134 121.329 120.400 -0.343 0.000 2.062 381 K HA -0.035 4.285 4.320 -0.001 0.000 0.205 381 K C -0.009 176.531 176.600 -0.100 0.000 1.051 381 K CA 1.266 57.412 56.287 -0.235 0.000 0.941 381 K CB 0.127 32.470 32.500 -0.261 0.000 0.719 381 K HN 0.373 nan 8.250 nan 0.000 0.440 382 F N -3.745 116.274 119.950 0.114 0.000 2.620 382 F HA 0.458 4.985 4.527 -0.001 0.000 0.320 382 F C 0.636 176.538 175.800 0.170 0.000 1.069 382 F CA -1.141 56.941 58.000 0.137 0.000 0.953 382 F CB 1.547 40.646 39.000 0.166 0.000 1.322 382 F HN -0.421 nan 8.300 nan 0.000 0.479 383 T N -1.014 113.788 114.554 0.414 0.000 3.041 383 T HA 0.203 4.552 4.350 -0.001 0.000 0.276 383 T C -0.153 174.772 174.700 0.376 0.000 0.948 383 T CA 0.757 63.043 62.100 0.309 0.000 0.885 383 T CB -0.072 68.895 68.868 0.165 0.000 1.175 383 T HN 0.988 nan 8.240 nan 0.000 0.529 384 T N -0.891 113.834 114.554 0.285 0.000 2.907 384 T HA 0.552 4.901 4.350 -0.001 0.000 0.292 384 T C -2.492 171.877 174.700 -0.551 0.000 1.043 384 T CA -1.727 60.385 62.100 0.020 0.000 1.003 384 T CB 1.987 70.822 68.868 -0.055 0.000 1.084 384 T HN -0.339 nan 8.240 nan 0.000 0.483 385 P HA -0.055 nan 4.420 nan 0.000 0.216 385 P C 1.132 177.755 177.300 -1.128 0.000 1.150 385 P CA 1.046 63.241 63.100 -1.508 0.000 0.837 385 P CB 0.156 31.351 31.700 -0.843 0.000 0.786 386 E N 0.086 119.675 120.200 -1.018 0.000 2.012 386 E HA -0.204 4.145 4.350 -0.001 0.000 0.197 386 E C 2.031 178.346 176.600 -0.474 0.000 1.007 386 E CA 1.347 57.228 56.400 -0.866 0.000 0.816 386 E CB -0.846 28.529 29.700 -0.542 0.000 0.762 386 E HN 0.351 nan 8.360 nan 0.000 0.451 387 E N -0.135 119.882 120.200 -0.304 0.000 2.086 387 E HA -0.234 4.115 4.350 -0.001 0.000 0.200 387 E C 2.178 178.609 176.600 -0.282 0.000 1.012 387 E CA 1.065 57.377 56.400 -0.147 0.000 0.812 387 E CB -0.424 29.291 29.700 0.025 0.000 0.743 387 E HN 0.394 nan 8.360 nan 0.000 0.453 388 G N 0.780 109.274 108.800 -0.510 0.000 2.491 388 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 388 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 388 G C 1.729 176.308 174.900 -0.534 0.000 1.180 388 G CA 1.137 45.623 45.100 -1.022 0.000 0.774 388 G HN 0.169 nan 8.290 nan 0.000 0.562 389 V N 0.397 120.127 119.914 -0.308 0.000 2.427 389 V HA -0.110 4.010 4.120 -0.001 0.000 0.248 389 V C 2.785 178.762 176.094 -0.195 0.000 1.051 389 V CA 1.927 64.097 62.300 -0.216 0.000 1.048 389 V CB -0.492 31.235 31.823 -0.161 0.000 0.666 389 V HN 0.328 nan 8.190 nan 0.000 0.456 390 R N -0.009 120.431 120.500 -0.099 0.000 2.094 390 R HA -0.221 4.119 4.340 -0.001 0.000 0.239 390 R C 2.726 179.084 176.300 0.097 0.000 1.137 390 R CA 2.004 58.186 56.100 0.137 0.000 0.943 390 R CB -0.558 29.816 30.300 0.123 0.000 0.850 390 R HN 0.504 nan 8.270 nan 0.000 0.433 391 S N -0.546 115.138 115.700 -0.027 0.000 2.359 391 S HA -0.248 4.221 4.470 -0.001 0.000 0.223 391 S C 1.840 176.406 174.600 -0.057 0.000 1.039 391 S CA 1.641 59.852 58.200 0.019 0.000 1.042 391 S CB -0.512 62.742 63.200 0.089 0.000 0.915 391 S HN 0.523 nan 8.310 nan 0.000 0.439 392 Y N 1.813 121.863 120.300 -0.416 0.000 2.181 392 Y HA -0.021 4.528 4.550 -0.001 0.000 0.288 392 Y C 2.458 178.157 175.900 -0.335 0.000 1.146 392 Y CA 1.438 59.190 58.100 -0.579 0.000 1.164 392 Y CB -0.846 36.764 38.460 -1.416 0.000 0.982 392 Y HN 0.340 nan 8.280 nan 0.000 0.515 393 A N -1.161 121.454 122.820 -0.341 0.000 1.969 393 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 393 A C 2.367 179.810 177.584 -0.235 0.000 1.169 393 A CA 1.762 53.499 52.037 -0.500 0.000 0.635 393 A CB -0.942 17.352 19.000 -1.176 0.000 0.810 393 A HN 0.476 nan 8.150 nan 0.000 0.445 394 S N -0.999 114.708 115.700 0.012 0.000 2.345 394 S HA -0.140 4.329 4.470 -0.001 0.000 0.220 394 S C 2.206 176.916 174.600 0.184 0.000 1.031 394 S CA 1.869 60.209 58.200 0.234 0.000 0.996 394 S CB -0.538 62.805 63.200 0.238 0.000 0.882 394 S HN 0.747 nan 8.310 nan 0.000 0.445 395 T N 0.371 114.930 114.554 0.007 0.000 2.985 395 T HA -0.040 4.309 4.350 -0.001 0.000 0.266 395 T C 0.878 175.297 174.700 -0.467 0.000 1.076 395 T CA 0.770 62.792 62.100 -0.130 0.000 1.135 395 T CB -0.182 68.629 68.868 -0.096 0.000 0.890 395 T HN 0.432 nan 8.240 nan 0.000 0.480 396 H N 0.294 119.059 119.070 -0.508 0.000 2.510 396 H HA 0.165 4.721 4.556 -0.001 0.000 0.266 396 H C 1.303 176.307 175.328 -0.540 0.000 1.146 396 H CA -0.361 55.260 56.048 -0.711 0.000 0.993 396 H CB -0.135 28.880 29.762 -1.246 0.000 1.727 396 H HN 0.645 nan 8.280 nan 0.000 0.590 397 W N 0.014 121.179 121.300 -0.226 0.000 2.341 397 W HA -0.221 4.439 4.660 -0.001 0.000 0.283 397 W C 1.299 177.759 176.519 -0.097 0.000 1.215 397 W CA 0.632 57.868 57.345 -0.182 0.000 1.211 397 W CB -1.122 28.239 29.460 -0.164 0.000 1.131 397 W HN 0.357 nan 8.180 nan 0.000 0.552 398 H N 0.741 119.188 119.070 -1.037 0.000 2.321 398 H HA -0.222 4.333 4.556 -0.001 0.000 0.295 398 H C 2.393 177.526 175.328 -0.324 0.000 1.102 398 H CA 3.252 58.772 56.048 -0.881 0.000 1.266 398 H CB -0.163 29.022 29.762 -0.962 0.000 1.363 398 H HN 0.055 nan 8.280 nan 0.000 0.492 399 T N -0.413 114.114 114.554 -0.046 0.000 3.043 399 T HA 0.027 4.376 4.350 -0.001 0.000 0.263 399 T C 1.262 175.988 174.700 0.043 0.000 1.094 399 T CA 0.310 62.423 62.100 0.021 0.000 1.127 399 T CB -0.080 68.812 68.868 0.041 0.000 0.905 399 T HN 0.255 nan 8.240 nan 0.000 0.490 400 L N 1.812 123.052 121.223 0.028 0.000 2.801 400 L HA 0.343 4.683 4.340 -0.001 0.000 0.250 400 L C 1.020 177.901 176.870 0.017 0.000 1.222 400 L CA -0.209 54.652 54.840 0.036 0.000 1.054 400 L CB -1.332 40.729 42.059 0.003 0.000 1.330 400 L HN 0.360 nan 8.230 nan 0.000 0.426 401 G N 0.354 109.170 108.800 0.026 0.000 3.039 401 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 401 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 401 G C 0.222 175.131 174.900 0.015 0.000 1.066 401 G CA -0.109 44.999 45.100 0.014 0.000 0.774 401 G HN 0.253 nan 8.290 nan 0.000 0.591 402 K N 1.605 122.014 120.400 0.015 0.000 1.998 402 K HA -0.235 4.084 4.320 -0.001 0.000 0.228 402 K C 2.368 178.978 176.600 0.017 0.000 1.053 402 K CA 3.086 59.383 56.287 0.018 0.000 0.988 402 K CB -0.551 31.953 32.500 0.007 0.000 0.735 402 K HN 0.690 nan 8.250 nan 0.000 0.448 403 N N -0.795 117.907 118.700 0.004 0.000 2.142 403 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 403 N C 1.708 177.224 175.510 0.010 0.000 1.023 403 N CA 1.162 54.215 53.050 0.004 0.000 0.852 403 N CB -0.019 38.468 38.487 -0.000 0.000 0.998 403 N HN -0.042 nan 8.380 nan 0.000 0.424 404 V N 0.811 120.726 119.914 0.001 0.000 2.270 404 V HA -0.144 3.976 4.120 -0.001 0.000 0.245 404 V C 2.466 178.465 176.094 -0.159 0.000 1.043 404 V CA 2.137 64.413 62.300 -0.039 0.000 1.014 404 V CB -1.195 30.612 31.823 -0.027 0.000 0.645 404 V HN 0.445 nan 8.190 nan 0.000 0.447 405 G N -0.806 107.955 108.800 -0.064 0.000 2.442 405 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.219 405 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.219 405 G C 1.454 176.394 174.900 0.065 0.000 1.141 405 G CA 0.951 46.070 45.100 0.031 0.000 0.763 405 G HN 0.577 nan 8.290 nan 0.000 0.554 406 E N -0.022 120.194 120.200 0.026 0.000 2.204 406 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 406 E C 2.593 179.129 176.600 -0.106 0.000 0.990 406 E CA 0.947 57.302 56.400 -0.076 0.000 0.821 406 E CB -0.039 29.636 29.700 -0.042 0.000 0.750 406 E HN 0.441 nan 8.360 nan 0.000 0.477 407 S N 0.027 115.694 115.700 -0.055 0.000 2.446 407 S HA 0.004 4.473 4.470 -0.001 0.000 0.225 407 S C 1.838 176.429 174.600 -0.015 0.000 1.016 407 S CA 0.271 58.486 58.200 0.025 0.000 0.943 407 S CB 0.037 63.355 63.200 0.197 0.000 0.786 407 S HN 0.164 nan 8.310 nan 0.000 0.508 408 I N 1.303 121.756 120.570 -0.194 0.000 2.439 408 I HA -0.050 4.119 4.170 -0.001 0.000 0.251 408 I C 2.645 178.749 176.117 -0.022 0.000 1.139 408 I CA 0.868 62.072 61.300 -0.160 0.000 1.438 408 I CB -0.297 37.484 38.000 -0.365 0.000 1.085 408 I HN 0.305 nan 8.210 nan 0.000 0.427 409 R N 1.341 121.716 120.500 -0.209 0.000 2.083 409 R HA -0.208 4.132 4.340 -0.001 0.000 0.237 409 R C 2.172 178.311 176.300 -0.268 0.000 1.137 409 R CA 1.683 57.467 56.100 -0.526 0.000 0.951 409 R CB -0.169 29.472 30.300 -1.099 0.000 0.851 409 R HN 0.280 nan 8.270 nan 0.000 0.434 410 E N -0.618 119.491 120.200 -0.151 0.000 2.023 410 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 410 E C -0.145 176.517 176.600 0.103 0.000 1.003 410 E CA 1.554 57.937 56.400 -0.028 0.000 0.809 410 E CB -0.009 29.710 29.700 0.032 0.000 0.755 410 E HN 0.391 nan 8.360 nan 0.000 0.449 411 Y N -0.841 119.469 120.300 0.017 0.000 2.409 411 Y HA 0.339 4.888 4.550 -0.001 0.000 0.321 411 Y C -1.772 174.238 175.900 0.182 0.000 1.209 411 Y CA -1.252 56.865 58.100 0.028 0.000 1.086 411 Y CB 0.755 39.233 38.460 0.029 0.000 1.320 411 Y HN -0.011 nan 8.280 nan 0.000 0.440 412 F N 2.429 121.956 119.950 -0.705 0.000 2.686 412 F HA 0.866 5.393 4.527 -0.001 0.000 0.311 412 F C -1.681 173.770 175.800 -0.583 0.000 1.128 412 F CA -0.922 56.675 58.000 -0.673 0.000 0.946 412 F CB 1.884 40.733 39.000 -0.252 0.000 1.336 412 F HN 0.533 nan 8.300 nan 0.000 0.457 413 E N 1.042 121.141 120.200 -0.168 0.000 2.410 413 E HA 0.658 5.008 4.350 -0.001 0.000 0.269 413 E C -1.753 174.946 176.600 0.165 0.000 0.937 413 E CA -1.134 55.210 56.400 -0.093 0.000 0.793 413 E CB 3.241 32.871 29.700 -0.117 0.000 1.314 413 E HN 0.589 nan 8.360 nan 0.000 0.447 414 I N 2.116 122.753 120.570 0.111 0.000 2.448 414 I HA 0.275 4.444 4.170 -0.001 0.000 0.281 414 I C -0.804 175.372 176.117 0.098 0.000 1.027 414 I CA 0.005 61.394 61.300 0.149 0.000 1.111 414 I CB 1.006 39.067 38.000 0.102 0.000 1.236 414 I HN 0.277 nan 8.210 nan 0.000 0.452 415 I N 5.671 126.321 120.570 0.133 0.000 2.331 415 I HA 0.594 4.764 4.170 -0.001 0.000 0.292 415 I C -0.004 176.171 176.117 0.095 0.000 0.998 415 I CA -0.238 61.109 61.300 0.078 0.000 1.267 415 I CB 1.180 39.223 38.000 0.071 0.000 1.386 415 I HN 0.571 nan 8.210 nan 0.000 0.476 416 S N 3.422 119.130 115.700 0.014 0.000 2.556 416 S HA 0.887 5.356 4.470 -0.001 0.000 0.271 416 S C -0.027 174.480 174.600 -0.155 0.000 1.135 416 S CA -0.233 57.974 58.200 0.011 0.000 0.858 416 S CB 1.803 65.059 63.200 0.094 0.000 1.114 416 S HN 1.291 nan 8.310 nan 0.000 0.468 417 G N 2.247 110.904 108.800 -0.237 0.000 2.547 417 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.271 417 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.271 417 G C 0.596 174.894 174.900 -1.004 0.000 1.209 417 G CA 0.921 45.785 45.100 -0.394 0.000 0.959 417 G HN 1.140 nan 8.290 nan 0.000 0.563 418 E N 0.375 120.281 120.200 -0.490 0.000 2.114 418 E HA -0.171 4.179 4.350 -0.001 0.000 0.199 418 E C 2.449 178.829 176.600 -0.367 0.000 1.008 418 E CA 2.458 58.654 56.400 -0.339 0.000 0.810 418 E CB -0.221 29.436 29.700 -0.072 0.000 0.739 418 E HN 0.610 nan 8.360 nan 0.000 0.456 419 K N -0.440 119.781 120.400 -0.298 0.000 2.148 419 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 419 K C 2.126 178.603 176.600 -0.205 0.000 1.050 419 K CA 1.122 57.300 56.287 -0.182 0.000 0.942 419 K CB -0.198 32.233 32.500 -0.115 0.000 0.724 419 K HN 0.138 nan 8.250 nan 0.000 0.446 420 L N 0.708 121.710 121.223 -0.368 0.000 2.027 420 L HA -0.070 4.270 4.340 -0.001 0.000 0.206 420 L C 1.762 178.574 176.870 -0.097 0.000 1.074 420 L CA 1.561 56.261 54.840 -0.235 0.000 0.745 420 L CB -0.379 41.540 42.059 -0.234 0.000 0.898 420 L HN 0.106 nan 8.230 nan 0.000 0.433 421 F N -0.648 119.309 119.950 0.011 0.000 2.494 421 F HA -0.101 4.425 4.527 -0.001 0.000 0.298 421 F C 2.088 177.882 175.800 -0.010 0.000 1.106 421 F CA 0.152 58.149 58.000 -0.005 0.000 1.452 421 F CB -0.523 38.477 39.000 0.001 0.000 1.085 421 F HN 0.011 nan 8.300 nan 0.000 0.569 422 K N 0.591 121.046 120.400 0.091 0.000 2.432 422 K HA 0.002 4.322 4.320 -0.001 0.000 0.196 422 K C 0.649 177.269 176.600 0.032 0.000 1.038 422 K CA 0.523 56.842 56.287 0.054 0.000 0.986 422 K CB -0.050 32.463 32.500 0.023 0.000 0.782 422 K HN 0.313 nan 8.250 nan 0.000 0.485 423 E N 1.085 121.293 120.200 0.015 0.000 2.322 423 E HA 0.098 4.447 4.350 -0.001 0.000 0.257 423 E C -2.092 174.457 176.600 -0.085 0.000 1.155 423 E CA -1.787 54.595 56.400 -0.031 0.000 0.936 423 E CB 0.299 29.967 29.700 -0.053 0.000 1.130 423 E HN -0.064 nan 8.360 nan 0.000 0.465 424 P HA 0.060 nan 4.420 nan 0.000 0.220 424 P C 0.504 177.653 177.300 -0.251 0.000 1.793 424 P CA 0.211 63.219 63.100 -0.153 0.000 0.917 424 P CB -0.274 31.373 31.700 -0.088 0.000 1.755 425 V N -3.633 116.140 119.914 -0.235 0.000 3.432 425 V HA 0.034 4.153 4.120 -0.001 0.000 0.298 425 V C 1.954 177.998 176.094 -0.083 0.000 1.464 425 V CA 0.697 62.876 62.300 -0.201 0.000 1.046 425 V CB -0.906 30.762 31.823 -0.258 0.000 0.887 425 V HN 0.147 nan 8.190 nan 0.000 0.441 426 T N 0.148 114.675 114.554 -0.045 0.000 2.680 426 T HA -0.300 4.049 4.350 -0.001 0.000 0.268 426 T C 1.928 176.604 174.700 -0.040 0.000 1.033 426 T CA 2.403 64.488 62.100 -0.024 0.000 1.152 426 T CB -0.814 68.045 68.868 -0.014 0.000 0.859 426 T HN 0.955 nan 8.240 nan 0.000 0.452 427 A N 1.356 124.152 122.820 -0.041 0.000 1.968 427 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 427 A C 2.259 179.817 177.584 -0.042 0.000 1.169 427 A CA 1.429 53.444 52.037 -0.036 0.000 0.638 427 A CB -0.450 18.534 19.000 -0.027 0.000 0.812 427 A HN 0.510 nan 8.150 nan 0.000 0.446 428 E N -0.234 119.937 120.200 -0.049 0.000 2.170 428 E HA 0.103 4.452 4.350 -0.001 0.000 0.191 428 E C 1.874 178.434 176.600 -0.067 0.000 0.981 428 E CA 0.255 56.621 56.400 -0.057 0.000 0.830 428 E CB -0.193 29.475 29.700 -0.054 0.000 0.775 428 E HN 0.579 nan 8.360 nan 0.000 0.470 429 L N -0.084 121.105 121.223 -0.056 0.000 2.017 429 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 429 L C 2.199 179.034 176.870 -0.057 0.000 1.073 429 L CA 1.024 55.834 54.840 -0.050 0.000 0.745 429 L CB -0.462 41.583 42.059 -0.023 0.000 0.894 429 L HN 0.312 nan 8.230 nan 0.000 0.432 430 C N -0.649 118.615 119.300 -0.060 0.000 2.413 430 C HA -0.159 4.301 4.460 -0.001 0.000 0.276 430 C C 2.796 177.753 174.990 -0.054 0.000 1.236 430 C CA 0.525 59.507 59.018 -0.060 0.000 1.735 430 C CB -0.719 26.986 27.740 -0.057 0.000 2.031 430 C HN 0.494 nan 8.230 nan 0.000 0.474 431 E N 0.396 120.563 120.200 -0.055 0.000 2.051 431 E HA -0.210 4.140 4.350 -0.001 0.000 0.192 431 E C 2.160 178.722 176.600 -0.063 0.000 0.991 431 E CA 1.142 57.508 56.400 -0.057 0.000 0.799 431 E CB -0.488 29.176 29.700 -0.059 0.000 0.748 431 E HN 0.684 nan 8.360 nan 0.000 0.449 432 M N -0.318 119.238 119.600 -0.072 0.000 2.080 432 M HA -0.179 4.301 4.480 -0.001 0.000 0.260 432 M C 2.050 178.320 176.300 -0.050 0.000 1.068 432 M CA 1.515 56.771 55.300 -0.075 0.000 1.109 432 M CB -0.042 32.504 32.600 -0.090 0.000 1.342 432 M HN 0.059 nan 8.290 nan 0.000 0.405 433 M N -0.436 119.137 119.600 -0.045 0.000 2.595 433 M HA 0.098 4.578 4.480 -0.001 0.000 0.248 433 M C 0.895 177.175 176.300 -0.033 0.000 1.119 433 M CA 0.723 56.004 55.300 -0.033 0.000 1.079 433 M CB -0.159 32.420 32.600 -0.036 0.000 1.472 433 M HN 0.609 nan 8.290 nan 0.000 0.501 434 G N 1.813 110.590 108.800 -0.039 0.000 2.314 434 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.292 434 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.292 434 G C -0.192 174.687 174.900 -0.035 0.000 1.059 434 G CA -0.258 44.820 45.100 -0.037 0.000 0.982 434 G HN 0.332 nan 8.290 nan 0.000 0.505 435 V N 0.711 120.602 119.914 -0.039 0.000 2.488 435 V HA 0.340 4.459 4.120 -0.001 0.000 0.277 435 V C 1.048 177.120 176.094 -0.035 0.000 1.046 435 V CA 0.022 62.299 62.300 -0.039 0.000 0.986 435 V CB 1.001 32.795 31.823 -0.049 0.000 0.989 435 V HN 0.658 nan 8.190 nan 0.000 0.475 436 K N 2.882 123.263 120.400 -0.030 0.000 2.126 436 K HA 0.487 4.806 4.320 -0.001 0.000 0.257 436 K C -0.490 176.094 176.600 -0.027 0.000 1.007 436 K CA -0.799 55.472 56.287 -0.027 0.000 0.928 436 K CB 0.868 33.355 32.500 -0.022 0.000 1.013 436 K HN 0.513 nan 8.250 nan 0.000 0.473 437 D N 0.000 120.386 120.400 -0.024 0.000 6.856 437 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 437 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 437 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683