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 1r8c_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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N -0.272 120.105 120.400 -0.037 0.000 7.314 2 K HA -0.109 4.201 4.320 -0.016 0.000 0.694 2 K C 0.173 176.751 176.600 -0.037 0.000 2.568 2 K CA 0.568 56.830 56.287 -0.041 0.000 1.889 2 K CB -0.371 32.114 32.500 -0.026 0.000 2.060 2 K HN 0.154 nan 8.250 nan 0.000 0.284 3 V N 3.256 123.137 119.914 -0.055 0.000 2.282 3 V HA -0.277 3.833 4.120 -0.016 0.000 0.249 3 V C 2.062 178.181 176.094 0.042 0.000 1.057 3 V CA 2.408 64.693 62.300 -0.024 0.000 1.032 3 V CB -0.505 31.300 31.823 -0.030 0.000 0.645 3 V HN 0.818 nan 8.190 nan 0.000 0.447 4 E N -0.237 119.974 120.200 0.019 0.000 2.153 4 E HA -0.206 4.134 4.350 -0.016 0.000 0.194 4 E C 2.243 178.847 176.600 0.007 0.000 0.988 4 E CA 1.318 57.729 56.400 0.019 0.000 0.811 4 E CB -0.165 29.538 29.700 0.005 0.000 0.746 4 E HN 0.686 nan 8.360 nan 0.000 0.466 5 E N -0.520 119.681 120.200 0.001 0.000 2.158 5 E HA -0.061 4.279 4.350 -0.016 0.000 0.191 5 E C 1.857 178.455 176.600 -0.003 0.000 0.982 5 E CA 0.383 56.780 56.400 -0.006 0.000 0.823 5 E CB 0.048 29.744 29.700 -0.007 0.000 0.766 5 E HN 0.250 nan 8.360 nan 0.000 0.468 6 I N 0.881 121.466 120.570 0.024 0.000 2.252 6 I HA -0.285 3.875 4.170 -0.016 0.000 0.245 6 I C 2.172 178.279 176.117 -0.015 0.000 1.102 6 I CA 0.880 62.212 61.300 0.054 0.000 1.385 6 I CB -0.111 37.978 38.000 0.148 0.000 1.064 6 I HN 0.195 nan 8.210 nan 0.000 0.414 7 L N 0.033 121.255 121.223 -0.003 0.000 2.131 7 L HA -0.183 4.147 4.340 -0.016 0.000 0.210 7 L C 2.546 179.314 176.870 -0.170 0.000 1.092 7 L CA 1.158 55.927 54.840 -0.119 0.000 0.759 7 L CB -0.665 41.389 42.059 -0.010 0.000 0.903 7 L HN 0.301 nan 8.230 nan 0.000 0.435 8 E N 0.538 120.679 120.200 -0.099 0.000 2.072 8 E HA -0.177 4.163 4.350 -0.016 0.000 0.191 8 E C 2.135 178.665 176.600 -0.118 0.000 0.985 8 E CA 0.976 57.317 56.400 -0.097 0.000 0.801 8 E CB 0.049 29.714 29.700 -0.058 0.000 0.750 8 E HN 0.467 nan 8.360 nan 0.000 0.452 9 K N 0.343 120.678 120.400 -0.108 0.000 2.148 9 K HA -0.027 4.283 4.320 -0.016 0.000 0.204 9 K C 2.041 178.542 176.600 -0.165 0.000 1.050 9 K CA 0.845 57.071 56.287 -0.101 0.000 0.942 9 K CB 0.002 32.470 32.500 -0.053 0.000 0.724 9 K HN -0.006 nan 8.250 nan 0.000 0.446 10 A N 1.201 123.842 122.820 -0.298 0.000 2.014 10 A HA -0.059 4.251 4.320 -0.016 0.000 0.218 10 A C 1.992 179.340 177.584 -0.393 0.000 1.163 10 A CA 0.836 52.566 52.037 -0.511 0.000 0.652 10 A CB -0.432 17.820 19.000 -1.247 0.000 0.808 10 A HN 0.150 nan 8.150 nan 0.000 0.449 11 L N -0.083 120.959 121.223 -0.302 0.000 2.187 11 L HA -0.243 4.087 4.340 -0.016 0.000 0.213 11 L C 2.599 179.371 176.870 -0.163 0.000 1.100 11 L CA 1.797 56.504 54.840 -0.223 0.000 0.765 11 L CB -0.481 41.474 42.059 -0.174 0.000 0.904 11 L HN 0.750 nan 8.230 nan 0.000 0.437 12 E N 0.509 120.628 120.200 -0.134 0.000 2.208 12 E HA -0.183 4.157 4.350 -0.016 0.000 0.193 12 E C 1.979 178.534 176.600 -0.076 0.000 0.988 12 E CA 0.994 57.340 56.400 -0.090 0.000 0.828 12 E CB -0.252 29.408 29.700 -0.066 0.000 0.763 12 E HN 0.508 nan 8.360 nan 0.000 0.478 13 L N 0.362 121.533 121.223 -0.086 0.000 2.492 13 L HA 0.090 4.420 4.340 -0.016 0.000 0.223 13 L C 1.813 178.654 176.870 -0.049 0.000 1.132 13 L CA -0.028 54.785 54.840 -0.044 0.000 0.850 13 L CB 0.415 42.468 42.059 -0.011 0.000 0.966 13 L HN 0.093 nan 8.230 nan 0.000 0.454 14 V N -0.717 119.138 119.914 -0.098 0.000 3.455 14 V HA 0.194 4.305 4.120 -0.016 0.000 0.250 14 V C 0.885 176.892 176.094 -0.145 0.000 1.230 14 V CA 0.072 62.305 62.300 -0.111 0.000 1.105 14 V CB 0.933 32.664 31.823 -0.153 0.000 0.850 14 V HN 0.096 nan 8.190 nan 0.000 0.461 15 I N 3.387 123.867 120.570 -0.150 0.000 2.365 15 I HA 0.278 4.438 4.170 -0.016 0.000 0.291 15 I C -2.016 174.008 176.117 -0.155 0.000 1.004 15 I CA -1.926 59.262 61.300 -0.186 0.000 1.311 15 I CB 1.460 39.364 38.000 -0.160 0.000 1.401 15 I HN 0.116 nan 8.210 nan 0.000 0.491 16 P HA -0.002 nan 4.420 nan 0.000 0.268 16 P C -1.099 176.187 177.300 -0.023 0.000 1.208 16 P CA -0.205 62.843 63.100 -0.087 0.000 0.777 16 P CB 0.323 31.965 31.700 -0.097 0.000 0.875 17 D N 0.211 120.631 120.400 0.033 0.000 2.414 17 D HA 0.030 4.660 4.640 -0.016 0.000 0.259 17 D C 1.094 177.428 176.300 0.056 0.000 1.269 17 D CA -0.248 53.772 54.000 0.034 0.000 1.028 17 D CB 0.234 41.056 40.800 0.038 0.000 1.093 17 D HN 0.328 nan 8.370 nan 0.000 0.545 18 E N -0.897 119.331 120.200 0.047 0.000 2.028 18 E HA -0.176 4.164 4.350 -0.016 0.000 0.191 18 E C 1.692 178.337 176.600 0.075 0.000 0.988 18 E CA 1.054 57.486 56.400 0.053 0.000 0.799 18 E CB -0.077 29.645 29.700 0.037 0.000 0.755 18 E HN 0.534 nan 8.360 nan 0.000 0.447 19 E N 0.762 121.004 120.200 0.070 0.000 2.338 19 E HA -0.155 4.186 4.350 -0.016 0.000 0.197 19 E C 1.599 178.260 176.600 0.101 0.000 1.007 19 E CA 0.743 57.188 56.400 0.074 0.000 0.849 19 E CB 0.126 29.861 29.700 0.058 0.000 0.774 19 E HN 0.225 nan 8.360 nan 0.000 0.506 20 E N -0.833 119.447 120.200 0.133 0.000 2.028 20 E HA -0.119 4.222 4.350 -0.016 0.000 0.190 20 E C 1.971 178.728 176.600 0.261 0.000 0.984 20 E CA 1.109 57.625 56.400 0.194 0.000 0.800 20 E CB 0.127 29.974 29.700 0.246 0.000 0.758 20 E HN 0.121 nan 8.360 nan 0.000 0.448 21 V N 1.648 121.734 119.914 0.288 0.000 2.392 21 V HA -0.276 3.834 4.120 -0.016 0.000 0.249 21 V C 2.309 178.542 176.094 0.232 0.000 1.059 21 V CA 1.681 64.183 62.300 0.337 0.000 1.051 21 V CB -0.454 31.507 31.823 0.231 0.000 0.658 21 V HN 0.227 nan 8.190 nan 0.000 0.455 22 R N -0.209 120.384 120.500 0.154 0.000 2.093 22 R HA -0.059 4.271 4.340 -0.016 0.000 0.224 22 R C 2.369 178.724 176.300 0.091 0.000 1.101 22 R CA 0.889 57.055 56.100 0.109 0.000 0.979 22 R CB -0.355 29.992 30.300 0.078 0.000 0.877 22 R HN 0.439 nan 8.270 nan 0.000 0.441 23 K N 0.443 120.895 120.400 0.087 0.000 2.103 23 K HA -0.127 4.184 4.320 -0.016 0.000 0.207 23 K C 2.014 178.632 176.600 0.030 0.000 1.048 23 K CA 1.607 57.926 56.287 0.053 0.000 0.930 23 K CB -0.208 32.324 32.500 0.053 0.000 0.716 23 K HN 0.246 nan 8.250 nan 0.000 0.444 24 G N 0.490 109.325 108.800 0.059 0.000 2.394 24 G HA2 -0.221 3.729 3.960 -0.016 0.000 0.215 24 G HA3 -0.221 3.729 3.960 -0.016 0.000 0.215 24 G C 1.513 176.429 174.900 0.026 0.000 1.165 24 G CA 0.279 45.373 45.100 -0.010 0.000 0.784 24 G HN 0.244 nan 8.290 nan 0.000 0.535 25 R N 0.472 121.058 120.500 0.143 0.000 2.115 25 R HA -0.020 4.310 4.340 -0.016 0.000 0.230 25 R C 2.375 178.714 176.300 0.065 0.000 1.111 25 R CA 1.187 57.376 56.100 0.147 0.000 0.976 25 R CB -0.156 30.229 30.300 0.142 0.000 0.870 25 R HN 0.423 nan 8.270 nan 0.000 0.445 26 E N -0.110 120.115 120.200 0.041 0.000 2.077 26 E HA -0.173 4.167 4.350 -0.016 0.000 0.193 26 E C 1.894 178.493 176.600 -0.002 0.000 0.989 26 E CA 1.203 57.615 56.400 0.019 0.000 0.800 26 E CB -0.072 29.638 29.700 0.016 0.000 0.746 26 E HN 0.399 nan 8.360 nan 0.000 0.452 27 A N 1.676 124.480 122.820 -0.027 0.000 1.930 27 A HA -0.225 4.085 4.320 -0.016 0.000 0.217 27 A C 2.077 179.641 177.584 -0.033 0.000 1.175 27 A CA 1.581 53.587 52.037 -0.053 0.000 0.627 27 A CB -0.418 18.520 19.000 -0.103 0.000 0.815 27 A HN 0.324 nan 8.150 nan 0.000 0.443 28 E N -0.150 120.035 120.200 -0.025 0.000 2.072 28 E HA -0.250 4.090 4.350 -0.016 0.000 0.191 28 E C 1.892 178.519 176.600 0.044 0.000 0.985 28 E CA 1.436 57.868 56.400 0.054 0.000 0.801 28 E CB -0.215 29.508 29.700 0.037 0.000 0.750 28 E HN 0.635 nan 8.360 nan 0.000 0.452 29 E N 0.406 120.615 120.200 0.015 0.000 2.110 29 E HA -0.233 4.107 4.350 -0.016 0.000 0.193 29 E C 1.913 178.523 176.600 0.017 0.000 0.988 29 E CA 1.503 57.909 56.400 0.010 0.000 0.804 29 E CB -0.011 29.696 29.700 0.011 0.000 0.745 29 E HN 0.238 nan 8.360 nan 0.000 0.458 30 E N -0.143 120.063 120.200 0.011 0.000 2.106 30 E HA -0.161 4.179 4.350 -0.016 0.000 0.192 30 E C 1.792 178.390 176.600 -0.004 0.000 0.984 30 E CA 0.745 57.145 56.400 -0.000 0.000 0.806 30 E CB -0.301 29.392 29.700 -0.011 0.000 0.750 30 E HN 0.272 nan 8.360 nan 0.000 0.458 31 L N 0.786 122.018 121.223 0.014 0.000 2.056 31 L HA -0.008 4.322 4.340 -0.016 0.000 0.207 31 L C 2.170 179.037 176.870 -0.004 0.000 1.078 31 L CA 1.732 56.573 54.840 0.002 0.000 0.749 31 L CB -0.550 41.541 42.059 0.053 0.000 0.901 31 L HN 0.048 nan 8.230 nan 0.000 0.433 32 R N -1.094 119.455 120.500 0.082 0.000 2.091 32 R HA -0.189 4.141 4.340 -0.016 0.000 0.238 32 R C 2.343 178.658 176.300 0.024 0.000 1.136 32 R CA 1.411 57.557 56.100 0.076 0.000 0.959 32 R CB -0.210 30.156 30.300 0.111 0.000 0.856 32 R HN 0.198 nan 8.270 nan 0.000 0.437 33 R N 0.431 120.940 120.500 0.015 0.000 2.091 33 R HA -0.074 4.256 4.340 -0.016 0.000 0.238 33 R C 2.194 178.486 176.300 -0.012 0.000 1.136 33 R CA 1.648 57.754 56.100 0.009 0.000 0.959 33 R CB -0.113 30.189 30.300 0.004 0.000 0.856 33 R HN 0.156 nan 8.270 nan 0.000 0.437 34 R N -0.487 119.989 120.500 -0.041 0.000 2.090 34 R HA 0.005 4.335 4.340 -0.016 0.000 0.228 34 R C 2.224 178.475 176.300 -0.082 0.000 1.110 34 R CA 1.169 57.234 56.100 -0.057 0.000 0.973 34 R CB -0.290 29.967 30.300 -0.071 0.000 0.869 34 R HN 0.180 nan 8.270 nan 0.000 0.440 35 L N 0.510 121.643 121.223 -0.150 0.000 2.072 35 L HA -0.147 4.184 4.340 -0.016 0.000 0.205 35 L C 1.669 178.505 176.870 -0.056 0.000 1.079 35 L CA 1.091 55.804 54.840 -0.212 0.000 0.752 35 L CB -0.352 41.335 42.059 -0.621 0.000 0.906 35 L HN 0.066 nan 8.230 nan 0.000 0.436 36 D N 0.234 120.644 120.400 0.017 0.000 2.123 36 D HA -0.192 4.438 4.640 -0.016 0.000 0.196 36 D C 2.101 178.437 176.300 0.059 0.000 0.992 36 D CA 1.160 55.224 54.000 0.106 0.000 0.833 36 D CB -0.067 40.802 40.800 0.115 0.000 0.954 36 D HN 0.369 nan 8.370 nan 0.000 0.455 37 E N -0.270 119.946 120.200 0.026 0.000 2.204 37 E HA -0.068 4.272 4.350 -0.016 0.000 0.194 37 E C 1.918 178.529 176.600 0.019 0.000 0.989 37 E CA 0.349 56.760 56.400 0.019 0.000 0.824 37 E CB 0.029 29.733 29.700 0.006 0.000 0.756 37 E HN 0.313 nan 8.360 nan 0.000 0.477 38 L N -0.663 120.568 121.223 0.013 0.000 2.509 38 L HA 0.134 4.464 4.340 -0.016 0.000 0.222 38 L C 1.378 178.274 176.870 0.043 0.000 1.123 38 L CA 0.347 55.198 54.840 0.018 0.000 0.856 38 L CB 0.066 42.124 42.059 -0.003 0.000 0.985 38 L HN 0.240 nan 8.230 nan 0.000 0.456 39 G N 0.630 109.465 108.800 0.058 0.000 2.176 39 G HA2 -0.234 3.716 3.960 -0.016 0.000 0.252 39 G HA3 -0.234 3.716 3.960 -0.016 0.000 0.252 39 G C 0.091 175.042 174.900 0.086 0.000 1.024 39 G CA 0.119 45.264 45.100 0.074 0.000 0.755 39 G HN 0.115 nan 8.290 nan 0.000 0.507 40 V N -0.025 119.943 119.914 0.090 0.000 2.567 40 V HA 0.526 4.636 4.120 -0.016 0.000 0.289 40 V C 0.513 176.690 176.094 0.139 0.000 1.049 40 V CA -0.722 61.615 62.300 0.062 0.000 0.969 40 V CB 1.644 33.470 31.823 0.006 0.000 0.995 40 V HN 0.369 nan 8.190 nan 0.000 0.471 41 E N 3.924 124.131 120.200 0.010 0.000 2.283 41 E HA 0.574 4.914 4.350 -0.016 0.000 0.278 41 E C -0.837 175.781 176.600 0.029 0.000 1.027 41 E CA -0.078 56.316 56.400 -0.009 0.000 0.843 41 E CB 0.916 30.576 29.700 -0.067 0.000 1.062 41 E HN 0.663 nan 8.360 nan 0.000 0.401 42 Y N -0.930 119.337 120.300 -0.056 0.000 2.689 42 Y HA 0.768 5.308 4.550 -0.017 0.000 0.333 42 Y C -1.565 174.369 175.900 0.057 0.000 1.208 42 Y CA -1.479 56.602 58.100 -0.031 0.000 1.055 42 Y CB 1.138 39.580 38.460 -0.029 0.000 1.304 42 Y HN 0.332 nan 8.280 nan 0.000 0.455 43 V N 2.174 122.200 119.914 0.186 0.000 2.777 43 V HA 0.541 4.651 4.120 -0.016 0.000 0.306 43 V C -1.784 174.479 176.094 0.281 0.000 1.112 43 V CA -0.935 61.472 62.300 0.178 0.000 0.917 43 V CB 1.659 33.519 31.823 0.062 0.000 1.018 43 V HN 0.672 nan 8.190 nan 0.000 0.426 44 F N 6.260 126.255 119.950 0.075 0.000 2.438 44 F HA 0.600 5.117 4.527 -0.017 0.000 0.356 44 F C 0.629 176.315 175.800 -0.189 0.000 1.099 44 F CA 0.204 58.227 58.000 0.038 0.000 1.185 44 F CB 1.484 40.548 39.000 0.105 0.000 1.115 44 F HN 0.522 nan 8.300 nan 0.000 0.526 45 V N 0.578 120.435 119.914 -0.094 0.000 3.184 45 V HA 1.056 5.166 4.120 -0.016 0.000 0.308 45 V C 0.355 176.390 176.094 -0.098 0.000 1.243 45 V CA -0.444 61.628 62.300 -0.380 0.000 1.058 45 V CB 0.891 32.496 31.823 -0.363 0.000 1.183 45 V HN 1.263 nan 8.190 nan 0.000 0.471 46 G N 0.650 109.441 108.800 -0.015 0.000 2.693 46 G HA2 -0.119 3.831 3.960 -0.016 0.000 0.226 46 G HA3 -0.119 3.831 3.960 -0.016 0.000 0.226 46 G C 0.741 175.774 174.900 0.222 0.000 1.354 46 G CA 0.780 45.958 45.100 0.130 0.000 0.873 46 G HN 2.371 nan 8.290 nan 0.000 0.562 47 S N -1.591 114.273 115.700 0.274 0.000 2.436 47 S HA -0.036 4.424 4.470 -0.016 0.000 0.228 47 S C 1.963 176.817 174.600 0.423 0.000 1.014 47 S CA 1.866 60.278 58.200 0.352 0.000 0.950 47 S CB -0.277 63.163 63.200 0.400 0.000 0.784 47 S HN 1.253 nan 8.310 nan 0.000 0.504 48 Y N 2.854 123.273 120.300 0.197 0.000 2.097 48 Y HA -0.037 4.503 4.550 -0.017 0.000 0.282 48 Y C 2.690 178.714 175.900 0.207 0.000 1.152 48 Y CA 1.216 59.361 58.100 0.076 0.000 1.136 48 Y CB -1.039 37.343 38.460 -0.130 0.000 0.975 48 Y HN 0.328 nan 8.280 nan 0.000 0.498 49 A N 0.327 123.279 122.820 0.219 0.000 1.908 49 A HA -0.207 4.103 4.320 -0.016 0.000 0.218 49 A C 2.211 179.869 177.584 0.124 0.000 1.181 49 A CA 1.989 54.112 52.037 0.144 0.000 0.627 49 A CB -0.541 18.518 19.000 0.098 0.000 0.818 49 A HN 0.535 nan 8.150 nan 0.000 0.445 50 R N -1.442 119.176 120.500 0.196 0.000 2.359 50 R HA 0.076 4.406 4.340 -0.016 0.000 0.231 50 R C -0.029 176.362 176.300 0.152 0.000 0.913 50 R CA 0.163 56.383 56.100 0.200 0.000 1.075 50 R CB 0.062 30.517 30.300 0.259 0.000 1.087 50 R HN 0.514 nan 8.270 nan 0.000 0.515 51 N N 1.340 120.145 118.700 0.175 0.000 2.740 51 N HA -0.138 4.593 4.740 -0.016 0.000 0.248 51 N C -0.073 175.471 175.510 0.057 0.000 1.062 51 N CA 1.452 54.592 53.050 0.149 0.000 0.704 51 N CB -0.823 37.682 38.487 0.030 0.000 0.968 51 N HN 0.425 nan 8.380 nan 0.000 0.547 52 T N -3.972 110.691 114.554 0.180 0.000 3.132 52 T HA 0.232 4.572 4.350 -0.016 0.000 0.274 52 T C 0.486 175.274 174.700 0.147 0.000 1.011 52 T CA -0.470 61.699 62.100 0.114 0.000 0.899 52 T CB -0.506 68.466 68.868 0.174 0.000 1.089 52 T HN 0.386 nan 8.240 nan 0.000 0.543 53 W N 1.853 123.202 121.300 0.083 0.000 2.261 53 W HA 0.703 5.354 4.660 -0.015 0.000 0.323 53 W C -0.409 176.144 176.519 0.057 0.000 1.243 53 W CA -1.876 55.531 57.345 0.103 0.000 1.210 53 W CB 0.392 29.946 29.460 0.156 0.000 1.149 53 W HN 0.013 nan 8.180 nan 0.000 0.562 54 L N 4.328 125.601 121.223 0.083 0.000 2.436 54 L HA 0.234 4.565 4.340 -0.016 0.000 0.265 54 L C 0.777 177.644 176.870 -0.005 0.000 1.168 54 L CA -0.566 54.237 54.840 -0.062 0.000 0.815 54 L CB 0.509 42.526 42.059 -0.071 0.000 1.109 54 L HN 0.641 nan 8.230 nan 0.000 0.462 55 K N 3.021 123.381 120.400 -0.066 0.000 2.466 55 K HA 0.265 4.575 4.320 -0.016 0.000 0.278 55 K C 0.779 177.449 176.600 0.116 0.000 1.048 55 K CA 1.032 57.328 56.287 0.015 0.000 1.088 55 K CB -0.387 32.103 32.500 -0.017 0.000 0.884 55 K HN 0.945 nan 8.250 nan 0.000 0.478 56 G N 2.584 111.505 108.800 0.202 0.000 2.176 56 G HA2 -0.209 3.741 3.960 -0.016 0.000 0.232 56 G HA3 -0.209 3.741 3.960 -0.016 0.000 0.232 56 G C 0.085 175.115 174.900 0.217 0.000 0.986 56 G CA 0.197 45.408 45.100 0.184 0.000 0.643 56 G HN 0.564 nan 8.290 nan 0.000 0.522 57 S N 0.094 115.985 115.700 0.319 0.000 2.661 57 S HA 0.427 4.887 4.470 -0.016 0.000 0.245 57 S C 0.131 174.893 174.600 0.270 0.000 1.117 57 S CA -0.387 57.993 58.200 0.300 0.000 1.091 57 S CB 0.806 64.201 63.200 0.327 0.000 0.887 57 S HN 0.730 nan 8.310 nan 0.000 0.491 58 L N 3.516 124.834 121.223 0.160 0.000 2.534 58 L HA 0.376 4.706 4.340 -0.016 0.000 0.271 58 L C 0.138 176.922 176.870 -0.143 0.000 1.178 58 L CA 0.991 55.721 54.840 -0.185 0.000 0.907 58 L CB -0.108 41.888 42.059 -0.105 0.000 1.164 58 L HN 0.419 nan 8.230 nan 0.000 0.482 59 E N 5.289 125.356 120.200 -0.221 0.000 2.388 59 E HA 0.354 4.694 4.350 -0.016 0.000 0.289 59 E C -1.738 174.762 176.600 -0.166 0.000 0.944 59 E CA -0.612 55.714 56.400 -0.123 0.000 0.792 59 E CB 1.152 30.860 29.700 0.013 0.000 1.239 59 E HN 0.644 nan 8.360 nan 0.000 0.412 60 I N 3.637 124.080 120.570 -0.211 0.000 2.339 60 I HA 0.302 4.462 4.170 -0.016 0.000 0.290 60 I C -0.675 175.344 176.117 -0.163 0.000 0.994 60 I CA -0.761 60.396 61.300 -0.237 0.000 1.191 60 I CB 1.360 39.133 38.000 -0.377 0.000 1.343 60 I HN 0.366 nan 8.210 nan 0.000 0.458 61 D N 6.923 127.271 120.400 -0.085 0.000 2.233 61 D HA 0.414 5.044 4.640 -0.016 0.000 0.240 61 D C -0.592 175.618 176.300 -0.150 0.000 1.074 61 D CA -0.164 53.800 54.000 -0.060 0.000 0.838 61 D CB 2.741 43.577 40.800 0.059 0.000 1.124 61 D HN 0.061 nan 8.370 nan 0.000 0.475 62 V N 2.697 122.491 119.914 -0.200 0.000 2.604 62 V HA 0.424 4.534 4.120 -0.016 0.000 0.305 62 V C -0.665 175.419 176.094 -0.018 0.000 1.043 62 V CA -0.821 61.340 62.300 -0.232 0.000 0.888 62 V CB 1.563 33.085 31.823 -0.503 0.000 0.995 62 V HN 0.319 nan 8.190 nan 0.000 0.429 63 F N 3.982 123.841 119.950 -0.151 0.000 2.458 63 F HA 0.624 5.141 4.527 -0.016 0.000 0.336 63 F C 0.044 175.799 175.800 -0.076 0.000 1.114 63 F CA -0.878 57.059 58.000 -0.106 0.000 0.987 63 F CB 1.708 40.646 39.000 -0.103 0.000 1.130 63 F HN 0.216 nan 8.300 nan 0.000 0.458 64 L N 5.107 126.314 121.223 -0.027 0.000 2.265 64 L HA 0.414 4.744 4.340 -0.016 0.000 0.288 64 L C -0.658 176.072 176.870 -0.233 0.000 1.058 64 L CA -0.470 54.278 54.840 -0.154 0.000 0.809 64 L CB 0.670 42.611 42.059 -0.197 0.000 1.179 64 L HN 0.419 nan 8.230 nan 0.000 0.429 65 L N 4.299 125.343 121.223 -0.298 0.000 2.265 65 L HA 0.503 4.833 4.340 -0.016 0.000 0.289 65 L C -0.566 176.124 176.870 -0.299 0.000 1.033 65 L CA -0.032 54.703 54.840 -0.175 0.000 0.814 65 L CB 0.646 42.665 42.059 -0.066 0.000 1.203 65 L HN 0.409 nan 8.230 nan 0.000 0.423 66 F N 2.645 122.694 119.950 0.165 0.000 2.579 66 F HA 0.545 5.062 4.527 -0.016 0.000 0.324 66 F C -1.933 174.042 175.800 0.292 0.000 1.058 66 F CA -2.425 55.720 58.000 0.241 0.000 0.944 66 F CB 1.579 40.733 39.000 0.256 0.000 1.245 66 F HN 0.272 nan 8.300 nan 0.000 0.477 67 P HA -0.044 nan 4.420 nan 0.000 0.266 67 P C 0.387 177.836 177.300 0.248 0.000 1.193 67 P CA 0.398 63.641 63.100 0.238 0.000 0.770 67 P CB 0.591 32.295 31.700 0.007 0.000 0.836 68 E N 0.790 121.044 120.200 0.090 0.000 2.204 68 E HA -0.193 4.147 4.350 -0.016 0.000 0.194 68 E C 0.229 176.765 176.600 -0.107 0.000 0.989 68 E CA 0.878 57.260 56.400 -0.031 0.000 0.824 68 E CB 0.167 29.801 29.700 -0.109 0.000 0.756 68 E HN 0.410 nan 8.360 nan 0.000 0.477 69 E N 0.066 120.179 120.200 -0.145 0.000 2.069 69 E HA 0.193 4.533 4.350 -0.016 0.000 0.254 69 E C -1.536 174.895 176.600 -0.283 0.000 1.088 69 E CA -0.030 56.268 56.400 -0.171 0.000 1.017 69 E CB -0.267 29.318 29.700 -0.192 0.000 1.226 69 E HN 0.003 nan 8.360 nan 0.000 0.458 70 F N 0.847 120.933 119.950 0.225 0.000 2.581 70 F HA 0.322 4.839 4.527 -0.017 0.000 0.311 70 F C 0.689 176.604 175.800 0.191 0.000 1.113 70 F CA -1.147 56.949 58.000 0.161 0.000 0.935 70 F CB 1.968 41.021 39.000 0.089 0.000 1.232 70 F HN 0.062 nan 8.300 nan 0.000 0.445 71 S N 1.587 117.478 115.700 0.318 0.000 2.612 71 S HA 0.025 4.486 4.470 -0.016 0.000 0.253 71 S C 1.432 176.119 174.600 0.145 0.000 1.346 71 S CA -0.118 58.201 58.200 0.197 0.000 0.976 71 S CB 0.975 64.251 63.200 0.126 0.000 0.949 71 S HN 0.780 nan 8.310 nan 0.000 0.584 72 K N 0.374 120.838 120.400 0.107 0.000 2.057 72 K HA -0.023 4.287 4.320 -0.016 0.000 0.207 72 K C 1.678 178.306 176.600 0.046 0.000 1.049 72 K CA 1.433 57.761 56.287 0.069 0.000 0.931 72 K CB -0.068 32.483 32.500 0.085 0.000 0.714 72 K HN 0.539 nan 8.250 nan 0.000 0.440 73 E N -0.105 120.115 120.200 0.034 0.000 2.479 73 E HA -0.045 4.295 4.350 -0.016 0.000 0.193 73 E C 0.980 177.535 176.600 -0.075 0.000 1.049 73 E CA 0.062 56.459 56.400 -0.004 0.000 0.870 73 E CB 0.463 30.165 29.700 0.003 0.000 0.944 73 E HN 0.347 nan 8.360 nan 0.000 0.492 74 E N 0.172 120.321 120.200 -0.085 0.000 2.208 74 E HA -0.075 4.265 4.350 -0.016 0.000 0.193 74 E C 1.871 178.231 176.600 -0.401 0.000 0.988 74 E CA 0.433 56.700 56.400 -0.222 0.000 0.828 74 E CB 0.304 29.933 29.700 -0.118 0.000 0.763 74 E HN 0.264 nan 8.360 nan 0.000 0.478 75 L N 0.048 121.103 121.223 -0.280 0.000 2.307 75 L HA 0.019 4.349 4.340 -0.016 0.000 0.211 75 L C 2.571 179.311 176.870 -0.217 0.000 1.099 75 L CA 0.266 54.902 54.840 -0.340 0.000 0.816 75 L CB 0.045 41.926 42.059 -0.297 0.000 0.952 75 L HN -0.014 nan 8.230 nan 0.000 0.455 76 R N 0.016 120.443 120.500 -0.122 0.000 2.057 76 R HA -0.136 4.194 4.340 -0.016 0.000 0.224 76 R C 2.096 178.333 176.300 -0.106 0.000 1.136 76 R CA 1.312 57.377 56.100 -0.059 0.000 0.968 76 R CB 0.080 30.381 30.300 0.002 0.000 0.863 76 R HN 0.267 nan 8.270 nan 0.000 0.433 77 E N -0.085 120.038 120.200 -0.129 0.000 2.047 77 E HA -0.224 4.116 4.350 -0.016 0.000 0.191 77 E C 2.045 178.544 176.600 -0.170 0.000 0.987 77 E CA 1.007 57.329 56.400 -0.130 0.000 0.799 77 E CB 0.064 29.693 29.700 -0.118 0.000 0.752 77 E HN -0.011 nan 8.360 nan 0.000 0.449 78 R N 0.215 120.561 120.500 -0.258 0.000 2.073 78 R HA -0.027 4.303 4.340 -0.016 0.000 0.229 78 R C 2.141 178.307 176.300 -0.223 0.000 1.120 78 R CA 1.859 57.776 56.100 -0.304 0.000 0.967 78 R CB -1.115 28.855 30.300 -0.549 0.000 0.862 78 R HN 0.231 nan 8.270 nan 0.000 0.436 79 G N 0.486 109.151 108.800 -0.224 0.000 2.422 79 G HA2 -0.218 3.732 3.960 -0.016 0.000 0.218 79 G HA3 -0.218 3.732 3.960 -0.016 0.000 0.218 79 G C 1.481 176.343 174.900 -0.064 0.000 1.146 79 G CA 0.862 45.942 45.100 -0.034 0.000 0.769 79 G HN 0.331 nan 8.290 nan 0.000 0.547 80 L N -0.029 121.125 121.223 -0.114 0.000 2.046 80 L HA -0.044 4.286 4.340 -0.016 0.000 0.208 80 L C 2.795 179.555 176.870 -0.183 0.000 1.077 80 L CA 1.518 56.265 54.840 -0.155 0.000 0.747 80 L CB -0.305 41.668 42.059 -0.144 0.000 0.896 80 L HN 0.332 nan 8.230 nan 0.000 0.432 81 E N 0.455 120.570 120.200 -0.143 0.000 2.086 81 E HA -0.294 4.046 4.350 -0.016 0.000 0.200 81 E C 2.203 178.727 176.600 -0.126 0.000 1.012 81 E CA 1.966 58.290 56.400 -0.128 0.000 0.812 81 E CB -0.137 29.504 29.700 -0.098 0.000 0.743 81 E HN 0.486 nan 8.360 nan 0.000 0.453 82 I N 0.291 120.807 120.570 -0.090 0.000 2.315 82 I HA -0.141 4.020 4.170 -0.016 0.000 0.248 82 I C 2.511 178.543 176.117 -0.141 0.000 1.117 82 I CA 1.148 62.400 61.300 -0.080 0.000 1.404 82 I CB -0.363 37.630 38.000 -0.012 0.000 1.071 82 I HN 0.195 nan 8.210 nan 0.000 0.419 83 G N 0.800 109.493 108.800 -0.179 0.000 2.448 83 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.219 83 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.219 83 G C 1.660 176.354 174.900 -0.342 0.000 1.127 83 G CA 0.623 45.578 45.100 -0.241 0.000 0.766 83 G HN 0.363 nan 8.290 nan 0.000 0.552 84 K N 0.273 120.423 120.400 -0.417 0.000 2.361 84 K HA 0.385 4.695 4.320 -0.016 0.000 0.196 84 K C 2.498 178.977 176.600 -0.201 0.000 1.039 84 K CA 0.613 56.570 56.287 -0.550 0.000 1.001 84 K CB 0.245 32.381 32.500 -0.606 0.000 0.795 84 K HN 0.210 nan 8.250 nan 0.000 0.495 85 A N 0.592 123.321 122.820 -0.151 0.000 2.081 85 A HA 0.040 4.350 4.320 -0.016 0.000 0.214 85 A C 1.961 179.500 177.584 -0.076 0.000 1.158 85 A CA 0.598 52.585 52.037 -0.083 0.000 0.724 85 A CB 0.104 19.061 19.000 -0.073 0.000 0.826 85 A HN 0.063 nan 8.150 nan 0.000 0.463 86 V N -0.110 119.740 119.914 -0.106 0.000 3.471 86 V HA 0.213 4.323 4.120 -0.016 0.000 0.258 86 V C 0.467 176.504 176.094 -0.094 0.000 1.192 86 V CA 0.431 62.667 62.300 -0.106 0.000 1.116 86 V CB -0.201 31.536 31.823 -0.145 0.000 0.792 86 V HN 0.392 nan 8.190 nan 0.000 0.459 87 L N -0.105 121.070 121.223 -0.080 0.000 2.334 87 L HA 0.444 4.774 4.340 -0.016 0.000 0.275 87 L C 1.051 177.916 176.870 -0.008 0.000 1.036 87 L CA -0.651 54.156 54.840 -0.056 0.000 0.807 87 L CB 1.146 43.174 42.059 -0.052 0.000 1.231 87 L HN 0.010 nan 8.230 nan 0.000 0.438 88 D N 0.437 120.824 120.400 -0.022 0.000 2.123 88 D HA -0.093 4.537 4.640 -0.016 0.000 0.196 88 D C 0.553 176.857 176.300 0.007 0.000 0.992 88 D CA 1.381 55.374 54.000 -0.012 0.000 0.833 88 D CB 0.148 40.932 40.800 -0.026 0.000 0.954 88 D HN 0.613 nan 8.370 nan 0.000 0.455 89 S N -1.527 114.179 115.700 0.010 0.000 2.607 89 S HA 0.646 5.106 4.470 -0.016 0.000 0.273 89 S C -0.934 173.707 174.600 0.069 0.000 1.148 89 S CA -1.090 57.111 58.200 0.001 0.000 0.833 89 S CB 2.228 65.401 63.200 -0.046 0.000 1.130 89 S HN 0.299 nan 8.310 nan 0.000 0.470 90 Y N -1.238 119.021 120.300 -0.070 0.000 2.705 90 Y HA 0.872 5.412 4.550 -0.017 0.000 0.332 90 Y C -1.480 174.385 175.900 -0.058 0.000 1.221 90 Y CA -1.032 57.022 58.100 -0.077 0.000 1.059 90 Y CB 1.025 39.426 38.460 -0.098 0.000 1.298 90 Y HN 0.763 nan 8.280 nan 0.000 0.459 91 E N 1.136 121.436 120.200 0.167 0.000 2.321 91 E HA 0.427 4.767 4.350 -0.016 0.000 0.281 91 E C -1.833 174.756 176.600 -0.020 0.000 0.910 91 E CA -0.783 55.623 56.400 0.011 0.000 0.770 91 E CB 2.479 32.173 29.700 -0.009 0.000 1.225 91 E HN 0.615 nan 8.360 nan 0.000 0.417 92 I N 3.342 123.840 120.570 -0.120 0.000 2.329 92 I HA 0.196 4.356 4.170 -0.016 0.000 0.295 92 I C 0.591 176.279 176.117 -0.715 0.000 1.109 92 I CA 0.091 61.181 61.300 -0.350 0.000 1.297 92 I CB -0.051 37.781 38.000 -0.280 0.000 1.433 92 I HN 0.186 nan 8.210 nan 0.000 0.509 93 R N 4.717 124.736 120.500 -0.802 0.000 2.553 93 R HA 0.551 4.882 4.340 -0.016 0.000 0.263 93 R C -1.193 174.491 176.300 -1.027 0.000 1.066 93 R CA -0.740 54.825 56.100 -0.892 0.000 1.135 93 R CB 1.008 30.805 30.300 -0.837 0.000 1.148 93 R HN 0.409 nan 8.270 nan 0.000 0.558 94 Y N -0.560 119.610 120.300 -0.217 0.000 2.445 94 Y HA 0.285 4.825 4.550 -0.017 0.000 0.332 94 Y C 0.452 176.426 175.900 0.124 0.000 1.037 94 Y CA -0.648 57.431 58.100 -0.034 0.000 1.296 94 Y CB 1.761 40.197 38.460 -0.039 0.000 1.099 94 Y HN 0.729 nan 8.280 nan 0.000 0.496 95 A N 1.981 125.065 122.820 0.440 0.000 1.850 95 A HA -0.006 4.304 4.320 -0.016 0.000 0.212 95 A C 1.595 179.311 177.584 0.219 0.000 1.208 95 A CA 1.705 53.941 52.037 0.331 0.000 0.609 95 A CB 0.148 19.313 19.000 0.275 0.000 0.860 95 A HN 0.742 nan 8.150 nan 0.000 0.448 96 E N -2.310 118.027 120.200 0.227 0.000 3.823 96 E HA 0.130 4.470 4.350 -0.016 0.000 0.225 96 E C -0.209 176.539 176.600 0.246 0.000 1.257 96 E CA -0.229 56.285 56.400 0.191 0.000 1.684 96 E CB -0.064 29.727 29.700 0.152 0.000 1.550 96 E HN 0.444 nan 8.360 nan 0.000 0.709 97 H N 2.615 121.763 119.070 0.131 0.000 2.463 97 H HA 0.412 4.958 4.556 -0.017 0.000 0.332 97 H C -2.402 173.041 175.328 0.193 0.000 1.127 97 H CA -1.807 54.318 56.048 0.127 0.000 1.238 97 H CB 1.371 31.177 29.762 0.075 0.000 1.478 97 H HN -0.044 nan 8.280 nan 0.000 0.499 98 P HA 0.014 nan 4.420 nan 0.000 0.264 98 P C -1.191 176.174 177.300 0.109 0.000 1.183 98 P CA 0.539 63.710 63.100 0.119 0.000 0.763 98 P CB 0.101 31.842 31.700 0.068 0.000 0.807 99 Y N 0.114 120.351 120.300 -0.105 0.000 2.693 99 Y HA 0.763 5.303 4.550 -0.017 0.000 0.331 99 Y C -1.054 174.753 175.900 -0.156 0.000 1.092 99 Y CA -1.594 56.421 58.100 -0.142 0.000 1.131 99 Y CB 0.665 39.031 38.460 -0.155 0.000 1.318 99 Y HN 0.011 nan 8.280 nan 0.000 0.510 100 V N 1.348 121.227 119.914 -0.059 0.000 2.398 100 V HA 0.309 4.419 4.120 -0.016 0.000 0.286 100 V C -1.065 175.027 176.094 -0.003 0.000 1.026 100 V CA -0.472 61.751 62.300 -0.129 0.000 0.868 100 V CB 0.703 32.424 31.823 -0.171 0.000 0.982 100 V HN 0.931 nan 8.190 nan 0.000 0.443 101 H N 2.860 121.848 119.070 -0.137 0.000 2.489 101 H HA 0.799 5.345 4.556 -0.017 0.000 0.343 101 H C 0.038 175.360 175.328 -0.009 0.000 1.086 101 H CA 0.367 56.392 56.048 -0.038 0.000 1.198 101 H CB 1.731 31.463 29.762 -0.050 0.000 1.490 101 H HN 0.850 nan 8.280 nan 0.000 0.504 102 G N 2.335 110.794 108.800 -0.568 0.000 2.772 102 G HA2 0.479 4.430 3.960 -0.016 0.000 0.284 102 G HA3 0.479 4.430 3.960 -0.016 0.000 0.284 102 G C -1.718 172.937 174.900 -0.408 0.000 1.217 102 G CA -0.331 44.559 45.100 -0.350 0.000 0.831 102 G HN 0.623 nan 8.290 nan 0.000 0.523 103 V N -0.595 119.201 119.914 -0.195 0.000 2.841 103 V HA 0.698 4.808 4.120 -0.016 0.000 0.310 103 V C -0.945 175.084 176.094 -0.109 0.000 1.090 103 V CA -0.552 61.660 62.300 -0.147 0.000 0.930 103 V CB 2.150 33.922 31.823 -0.086 0.000 1.014 103 V HN 0.627 nan 8.190 nan 0.000 0.425 104 V N 4.454 124.304 119.914 -0.105 0.000 2.524 104 V HA 0.474 4.584 4.120 -0.016 0.000 0.297 104 V C 0.100 176.154 176.094 -0.067 0.000 1.035 104 V CA -1.000 61.250 62.300 -0.083 0.000 0.867 104 V CB 1.607 33.374 31.823 -0.094 0.000 1.004 104 V HN 0.912 nan 8.190 nan 0.000 0.426 105 K N 3.633 124.005 120.400 -0.046 0.000 3.156 105 K HA -0.231 4.079 4.320 -0.016 0.000 0.266 105 K C 1.000 177.581 176.600 -0.033 0.000 0.966 105 K CA 0.746 57.013 56.287 -0.033 0.000 0.719 105 K CB -1.168 31.315 32.500 -0.028 0.000 1.333 105 K HN 1.686 nan 8.250 nan 0.000 0.468 106 G N -1.150 107.629 108.800 -0.034 0.000 2.221 106 G HA2 -0.283 3.667 3.960 -0.016 0.000 0.265 106 G HA3 -0.283 3.667 3.960 -0.016 0.000 0.265 106 G C -0.087 174.792 174.900 -0.035 0.000 1.041 106 G CA 0.157 45.241 45.100 -0.026 0.000 0.807 106 G HN 0.295 nan 8.290 nan 0.000 0.502 107 V N -0.239 119.637 119.914 -0.064 0.000 2.623 107 V HA 0.366 4.476 4.120 -0.016 0.000 0.304 107 V C 0.333 176.356 176.094 -0.118 0.000 1.054 107 V CA -1.191 61.056 62.300 -0.087 0.000 0.882 107 V CB 1.898 33.646 31.823 -0.125 0.000 1.002 107 V HN 0.417 nan 8.190 nan 0.000 0.424 108 E N 2.538 122.681 120.200 -0.095 0.000 2.415 108 E HA 0.344 4.685 4.350 -0.016 0.000 0.263 108 E C -0.871 175.621 176.600 -0.180 0.000 0.995 108 E CA 0.139 56.465 56.400 -0.123 0.000 0.915 108 E CB 1.171 30.899 29.700 0.046 0.000 0.951 108 E HN 0.429 nan 8.360 nan 0.000 0.449 109 V N 3.873 123.622 119.914 -0.275 0.000 2.760 109 V HA 0.215 4.325 4.120 -0.016 0.000 0.309 109 V C -0.724 175.248 176.094 -0.202 0.000 1.077 109 V CA -0.968 61.193 62.300 -0.232 0.000 0.910 109 V CB 2.257 33.935 31.823 -0.243 0.000 1.008 109 V HN 0.625 nan 8.190 nan 0.000 0.424 110 D N 2.745 123.086 120.400 -0.099 0.000 2.278 110 D HA 0.539 5.169 4.640 -0.016 0.000 0.245 110 D C -0.837 175.387 176.300 -0.128 0.000 1.052 110 D CA -0.175 53.823 54.000 -0.004 0.000 0.834 110 D CB 2.645 43.481 40.800 0.061 0.000 1.194 110 D HN 0.249 nan 8.370 nan 0.000 0.481 111 V N 2.382 122.228 119.914 -0.113 0.000 2.378 111 V HA 0.320 4.430 4.120 -0.016 0.000 0.288 111 V C 0.054 175.997 176.094 -0.251 0.000 1.016 111 V CA -0.749 61.420 62.300 -0.219 0.000 0.840 111 V CB 1.810 33.512 31.823 -0.202 0.000 0.994 111 V HN 0.269 nan 8.190 nan 0.000 0.431 112 V N 7.613 127.202 119.914 -0.541 0.000 2.444 112 V HA 0.478 4.589 4.120 -0.016 0.000 0.294 112 V C -2.352 173.419 176.094 -0.538 0.000 1.022 112 V CA -1.831 60.055 62.300 -0.691 0.000 0.850 112 V CB 2.285 33.209 31.823 -1.498 0.000 0.992 112 V HN 0.712 nan 8.190 nan 0.000 0.426 113 P HA 0.521 nan 4.420 nan 0.000 0.290 113 P C -0.736 176.566 177.300 0.004 0.000 1.276 113 P CA -0.146 62.944 63.100 -0.015 0.000 0.808 113 P CB 1.418 33.160 31.700 0.070 0.000 0.966 114 C N 1.541 120.904 119.300 0.104 0.000 3.314 114 C HA 0.538 4.988 4.460 -0.016 0.000 0.344 114 C C -0.337 174.732 174.990 0.133 0.000 1.461 114 C CA -1.103 57.953 59.018 0.064 0.000 1.249 114 C CB 0.190 28.022 27.740 0.152 0.000 1.632 114 C HN 0.498 nan 8.230 nan 0.000 0.452 115 Y N 0.707 121.128 120.300 0.201 0.000 2.296 115 Y HA 0.327 4.867 4.550 -0.017 0.000 0.343 115 Y C 1.122 177.107 175.900 0.140 0.000 1.292 115 Y CA 0.133 58.352 58.100 0.199 0.000 1.490 115 Y CB 0.582 39.140 38.460 0.164 0.000 1.359 115 Y HN 0.668 nan 8.280 nan 0.000 0.599 116 K N 2.996 123.603 120.400 0.345 0.000 2.432 116 K HA 0.333 4.644 4.320 -0.016 0.000 0.226 116 K C -1.756 174.947 176.600 0.172 0.000 1.057 116 K CA -0.191 56.206 56.287 0.184 0.000 1.034 116 K CB -0.305 32.281 32.500 0.143 0.000 1.561 116 K HN 0.563 nan 8.250 nan 0.000 0.492 117 L N 3.997 125.342 121.223 0.204 0.000 2.290 117 L HA 0.271 4.601 4.340 -0.016 0.000 0.284 117 L C 0.294 177.327 176.870 0.272 0.000 1.078 117 L CA -0.627 54.355 54.840 0.236 0.000 0.815 117 L CB 0.798 43.069 42.059 0.352 0.000 1.162 117 L HN 0.143 nan 8.230 nan 0.000 0.435 118 K N 4.228 124.731 120.400 0.170 0.000 2.310 118 K HA 0.332 4.642 4.320 -0.016 0.000 0.290 118 K C -0.344 176.335 176.600 0.132 0.000 1.077 118 K CA -0.200 56.178 56.287 0.151 0.000 0.922 118 K CB 0.635 33.186 32.500 0.085 0.000 1.057 118 K HN 0.567 nan 8.250 nan 0.000 0.479 119 E N 1.057 121.349 120.200 0.154 0.000 7.681 119 E HA -0.174 4.166 4.350 -0.016 0.000 0.461 119 E C -2.084 174.424 176.600 -0.154 0.000 0.454 119 E CA -0.016 56.382 56.400 -0.005 0.000 0.808 119 E CB -0.711 28.977 29.700 -0.020 0.000 0.972 119 E HN 0.348 nan 8.360 nan 0.000 0.263 120 P HA -0.189 nan 4.420 nan 0.000 0.210 120 P C -0.189 176.959 177.300 -0.253 0.000 1.192 120 P CA 0.931 63.523 63.100 -0.848 0.000 0.913 120 P CB 0.020 31.088 31.700 -1.053 0.000 0.774 121 K N 1.608 121.896 120.400 -0.187 0.000 4.732 121 K HA -0.184 4.127 4.320 -0.016 0.000 0.258 121 K C -0.144 176.435 176.600 -0.036 0.000 0.680 121 K CA 0.850 57.086 56.287 -0.085 0.000 0.619 121 K CB -1.818 30.643 32.500 -0.065 0.000 2.239 121 K HN 0.242 nan 8.250 nan 0.000 0.372 122 N N 1.435 120.130 118.700 -0.008 0.000 3.112 122 N HA 0.118 4.848 4.740 -0.016 0.000 0.231 122 N C -1.269 174.279 175.510 0.063 0.000 1.385 122 N CA -0.567 52.501 53.050 0.030 0.000 0.790 122 N CB 0.419 38.933 38.487 0.044 0.000 1.563 122 N HN 0.158 nan 8.380 nan 0.000 0.613 123 I N -0.004 120.594 120.570 0.047 0.000 2.472 123 I HA 0.536 4.696 4.170 -0.016 0.000 0.290 123 I C 1.001 177.158 176.117 0.066 0.000 1.016 123 I CA 0.080 61.414 61.300 0.057 0.000 1.348 123 I CB 1.227 39.250 38.000 0.039 0.000 1.417 123 I HN 0.373 nan 8.210 nan 0.000 0.521 124 K N 2.515 122.959 120.400 0.073 0.000 2.873 124 K HA 0.382 4.692 4.320 -0.016 0.000 0.241 124 K C -0.079 176.553 176.600 0.054 0.000 1.985 124 K CA 0.131 56.455 56.287 0.062 0.000 1.171 124 K CB 0.634 33.176 32.500 0.071 0.000 2.288 124 K HN 0.799 nan 8.250 nan 0.000 0.422 125 S N -0.471 115.265 115.700 0.061 0.000 2.998 125 S HA 0.489 4.949 4.470 -0.016 0.000 0.321 125 S C 0.578 175.216 174.600 0.064 0.000 1.171 125 S CA -0.235 58.001 58.200 0.060 0.000 0.882 125 S CB 1.028 64.263 63.200 0.059 0.000 1.301 125 S HN 0.303 nan 8.310 nan 0.000 0.629 126 A N 0.348 123.199 122.820 0.052 0.000 2.014 126 A HA 0.132 4.442 4.320 -0.016 0.000 0.218 126 A C 1.921 179.500 177.584 -0.008 0.000 1.163 126 A CA 1.232 53.282 52.037 0.021 0.000 0.652 126 A CB -1.045 17.962 19.000 0.011 0.000 0.808 126 A HN 0.521 nan 8.150 nan 0.000 0.449 127 V N 0.421 120.362 119.914 0.046 0.000 2.255 127 V HA -0.299 3.811 4.120 -0.016 0.000 0.247 127 V C 2.010 178.185 176.094 0.136 0.000 1.051 127 V CA 2.605 64.968 62.300 0.104 0.000 1.018 127 V CB -0.686 31.197 31.823 0.101 0.000 0.641 127 V HN 0.596 nan 8.190 nan 0.000 0.445 128 D N -1.350 119.121 120.400 0.118 0.000 2.363 128 D HA -0.028 4.602 4.640 -0.016 0.000 0.220 128 D C 2.097 178.511 176.300 0.190 0.000 0.994 128 D CA 0.257 54.355 54.000 0.162 0.000 0.890 128 D CB 0.112 41.028 40.800 0.194 0.000 0.906 128 D HN 0.180 nan 8.370 nan 0.000 0.530 129 R N -0.951 119.629 120.500 0.133 0.000 2.308 129 R HA 0.155 4.485 4.340 -0.016 0.000 0.202 129 R C 1.613 177.938 176.300 0.042 0.000 0.898 129 R CA 0.302 56.544 56.100 0.237 0.000 1.046 129 R CB -0.417 30.023 30.300 0.233 0.000 1.026 129 R HN 0.116 nan 8.270 nan 0.000 0.512 130 T N 1.956 116.317 114.554 -0.321 0.000 2.788 130 T HA -0.044 4.296 4.350 -0.016 0.000 0.268 130 T C -1.119 173.260 174.700 -0.536 0.000 1.044 130 T CA 1.149 62.846 62.100 -0.671 0.000 1.139 130 T CB -0.667 67.753 68.868 -0.746 0.000 0.867 130 T HN 0.170 nan 8.240 nan 0.000 0.454 131 P HA 0.005 nan 4.420 nan 0.000 0.217 131 P C 0.960 178.110 177.300 -0.251 0.000 1.150 131 P CA 0.983 63.805 63.100 -0.464 0.000 0.832 131 P CB -0.222 31.146 31.700 -0.553 0.000 0.787 132 F N -1.967 118.007 119.950 0.041 0.000 2.456 132 F HA -0.071 4.445 4.527 -0.017 0.000 0.298 132 F C 2.582 178.500 175.800 0.198 0.000 1.104 132 F CA 0.760 58.835 58.000 0.126 0.000 1.435 132 F CB -0.765 38.308 39.000 0.122 0.000 1.078 132 F HN 0.094 nan 8.300 nan 0.000 0.546 133 H N -1.537 117.583 119.070 0.083 0.000 2.290 133 H HA -0.242 4.304 4.556 -0.017 0.000 0.298 133 H C 2.131 177.572 175.328 0.189 0.000 1.087 133 H CA 1.887 57.931 56.048 -0.007 0.000 1.291 133 H CB -0.385 29.081 29.762 -0.492 0.000 1.369 133 H HN 0.264 nan 8.280 nan 0.000 0.492 134 H N 1.275 120.434 119.070 0.150 0.000 2.319 134 H HA -0.108 4.438 4.556 -0.017 0.000 0.299 134 H C 2.402 177.829 175.328 0.165 0.000 1.092 134 H CA 2.035 58.160 56.048 0.128 0.000 1.302 134 H CB -0.028 29.743 29.762 0.015 0.000 1.373 134 H HN 0.150 nan 8.280 nan 0.000 0.497 135 K N -0.947 119.488 120.400 0.058 0.000 2.103 135 K HA -0.207 4.103 4.320 -0.016 0.000 0.207 135 K C 2.181 178.835 176.600 0.090 0.000 1.048 135 K CA 1.604 57.908 56.287 0.028 0.000 0.930 135 K CB -0.462 32.139 32.500 0.167 0.000 0.716 135 K HN 0.434 nan 8.250 nan 0.000 0.444 136 W N 1.109 122.450 121.300 0.068 0.000 2.409 136 W HA -0.081 4.568 4.660 -0.017 0.000 0.299 136 W C 1.533 178.083 176.519 0.052 0.000 1.203 136 W CA 1.156 58.545 57.345 0.074 0.000 1.298 136 W CB -0.084 29.444 29.460 0.112 0.000 1.127 136 W HN -0.008 nan 8.180 nan 0.000 0.528 137 L N 0.233 121.639 121.223 0.307 0.000 2.156 137 L HA -0.065 4.265 4.340 -0.016 0.000 0.208 137 L C 1.214 178.073 176.870 -0.019 0.000 1.095 137 L CA 0.656 55.605 54.840 0.182 0.000 0.770 137 L CB -0.811 41.457 42.059 0.349 0.000 0.914 137 L HN -0.184 nan 8.230 nan 0.000 0.439 138 E N 0.412 120.537 120.200 -0.125 0.000 2.498 138 E HA 0.022 4.362 4.350 -0.016 0.000 0.252 138 E C 1.050 177.576 176.600 -0.124 0.000 1.025 138 E CA 0.699 56.996 56.400 -0.171 0.000 0.938 138 E CB 0.246 29.740 29.700 -0.344 0.000 0.947 138 E HN 0.374 nan 8.360 nan 0.000 0.478 139 G N 4.750 113.505 108.800 -0.075 0.000 2.234 139 G HA2 -0.368 3.582 3.960 -0.016 0.000 0.260 139 G HA3 -0.368 3.582 3.960 -0.016 0.000 0.260 139 G C 1.089 175.922 174.900 -0.111 0.000 0.987 139 G CA 0.565 45.616 45.100 -0.081 0.000 0.625 139 G HN 0.634 nan 8.290 nan 0.000 0.532 140 R N -0.744 119.662 120.500 -0.157 0.000 2.127 140 R HA 0.309 4.639 4.340 -0.016 0.000 0.217 140 R C 2.300 178.561 176.300 -0.066 0.000 1.074 140 R CA 1.183 57.179 56.100 -0.173 0.000 0.991 140 R CB -0.119 29.969 30.300 -0.354 0.000 0.895 140 R HN 0.438 nan 8.270 nan 0.000 0.450 141 I N 1.108 121.668 120.570 -0.016 0.000 3.578 141 I HA -0.009 4.151 4.170 -0.016 0.000 0.295 141 I C 0.026 176.159 176.117 0.026 0.000 1.280 141 I CA 0.353 61.676 61.300 0.039 0.000 1.347 141 I CB 0.037 38.093 38.000 0.094 0.000 1.051 141 I HN -0.159 nan 8.210 nan 0.000 0.460 142 K N 0.450 120.851 120.400 0.002 0.000 2.489 142 K HA 0.236 4.546 4.320 -0.016 0.000 0.278 142 K C 1.253 177.853 176.600 0.000 0.000 1.000 142 K CA 1.010 57.297 56.287 0.001 0.000 1.012 142 K CB -0.037 32.455 32.500 -0.013 0.000 0.903 142 K HN 0.395 nan 8.250 nan 0.000 0.485 143 G N 2.842 111.643 108.800 0.002 0.000 2.225 143 G HA2 -0.302 3.648 3.960 -0.016 0.000 0.254 143 G HA3 -0.302 3.648 3.960 -0.016 0.000 0.254 143 G C 0.377 175.281 174.900 0.006 0.000 0.988 143 G CA 0.382 45.482 45.100 -0.001 0.000 0.625 143 G HN 0.648 nan 8.290 nan 0.000 0.527 144 K N 0.517 120.929 120.400 0.019 0.000 2.478 144 K HA 0.180 4.490 4.320 -0.016 0.000 0.205 144 K C 1.566 178.186 176.600 0.034 0.000 1.033 144 K CA 0.294 56.601 56.287 0.033 0.000 1.091 144 K CB 0.486 33.019 32.500 0.055 0.000 0.844 144 K HN 0.490 nan 8.250 nan 0.000 0.507 145 E N 0.901 121.109 120.200 0.013 0.000 2.106 145 E HA -0.155 4.185 4.350 -0.016 0.000 0.192 145 E C 1.016 177.600 176.600 -0.026 0.000 0.984 145 E CA 1.058 57.460 56.400 0.004 0.000 0.806 145 E CB -0.250 29.442 29.700 -0.014 0.000 0.750 145 E HN 0.183 nan 8.360 nan 0.000 0.458 146 N N 1.143 119.817 118.700 -0.044 0.000 2.270 146 N HA -0.093 4.637 4.740 -0.016 0.000 0.181 146 N C 1.628 177.103 175.510 -0.058 0.000 1.016 146 N CA 0.775 53.781 53.050 -0.074 0.000 0.870 146 N CB -0.096 38.341 38.487 -0.084 0.000 0.979 146 N HN 0.201 nan 8.380 nan 0.000 0.431 147 E N 0.813 121.011 120.200 -0.004 0.000 2.085 147 E HA -0.090 4.250 4.350 -0.016 0.000 0.194 147 E C 2.126 178.769 176.600 0.071 0.000 0.994 147 E CA 0.574 57.005 56.400 0.052 0.000 0.801 147 E CB -0.489 29.271 29.700 0.100 0.000 0.743 147 E HN 0.136 nan 8.360 nan 0.000 0.453 148 V N 1.329 121.282 119.914 0.065 0.000 2.343 148 V HA -0.248 3.862 4.120 -0.016 0.000 0.247 148 V C 2.384 178.489 176.094 0.019 0.000 1.051 148 V CA 1.911 64.260 62.300 0.081 0.000 1.036 148 V CB -0.460 31.420 31.823 0.096 0.000 0.654 148 V HN 0.181 nan 8.190 nan 0.000 0.451 149 R N -0.483 119.992 120.500 -0.043 0.000 2.115 149 R HA -0.001 4.329 4.340 -0.016 0.000 0.226 149 R C 2.278 178.507 176.300 -0.119 0.000 1.100 149 R CA 1.014 57.054 56.100 -0.100 0.000 0.980 149 R CB -0.367 29.846 30.300 -0.145 0.000 0.875 149 R HN 0.408 nan 8.270 nan 0.000 0.445 150 L N 0.366 121.487 121.223 -0.169 0.000 2.012 150 L HA -0.219 4.111 4.340 -0.016 0.000 0.210 150 L C 2.333 179.058 176.870 -0.243 0.000 1.073 150 L CA 0.912 55.554 54.840 -0.329 0.000 0.748 150 L CB -0.443 41.229 42.059 -0.644 0.000 0.891 150 L HN 0.197 nan 8.230 nan 0.000 0.431 151 L N -0.119 121.091 121.223 -0.022 0.000 2.056 151 L HA -0.193 4.137 4.340 -0.016 0.000 0.207 151 L C 2.460 179.396 176.870 0.110 0.000 1.078 151 L CA 1.806 56.784 54.840 0.230 0.000 0.749 151 L CB -0.505 41.732 42.059 0.296 0.000 0.901 151 L HN 0.088 nan 8.230 nan 0.000 0.433 152 K N -0.756 119.627 120.400 -0.028 0.000 2.097 152 K HA -0.056 4.254 4.320 -0.016 0.000 0.205 152 K C 1.992 178.480 176.600 -0.186 0.000 1.050 152 K CA 1.117 57.254 56.287 -0.251 0.000 0.938 152 K CB -0.621 31.607 32.500 -0.455 0.000 0.718 152 K HN 0.541 nan 8.250 nan 0.000 0.442 153 G N 0.901 109.673 108.800 -0.046 0.000 2.402 153 G HA2 -0.255 3.695 3.960 -0.016 0.000 0.216 153 G HA3 -0.255 3.695 3.960 -0.016 0.000 0.216 153 G C 1.319 176.295 174.900 0.127 0.000 1.162 153 G CA 0.266 45.402 45.100 0.059 0.000 0.777 153 G HN 0.183 nan 8.290 nan 0.000 0.539 154 F N 1.315 121.231 119.950 -0.056 0.000 2.065 154 F HA -0.074 4.439 4.527 -0.022 0.000 0.298 154 F C 2.512 178.250 175.800 -0.104 0.000 1.112 154 F CA 1.450 59.293 58.000 -0.262 0.000 1.212 154 F CB -0.307 38.580 39.000 -0.187 0.000 0.975 154 F HN 0.047 nan 8.300 nan 0.000 0.476 155 L N -0.030 121.235 121.223 0.071 0.000 2.046 155 L HA -0.230 4.100 4.340 -0.016 0.000 0.208 155 L C 2.597 179.485 176.870 0.029 0.000 1.077 155 L CA 1.705 56.547 54.840 0.003 0.000 0.747 155 L CB -0.759 41.310 42.059 0.017 0.000 0.896 155 L HN 0.106 nan 8.230 nan 0.000 0.432 156 K N 0.456 120.885 120.400 0.049 0.000 2.057 156 K HA -0.162 4.148 4.320 -0.016 0.000 0.206 156 K C 2.076 178.687 176.600 0.019 0.000 1.050 156 K CA 1.316 57.652 56.287 0.082 0.000 0.935 156 K CB -0.068 32.466 32.500 0.057 0.000 0.715 156 K HN 0.271 nan 8.250 nan 0.000 0.439 157 A N 1.193 123.994 122.820 -0.031 0.000 2.121 157 A HA -0.085 4.225 4.320 -0.016 0.000 0.218 157 A C 1.248 178.770 177.584 -0.104 0.000 1.154 157 A CA 1.190 53.193 52.037 -0.056 0.000 0.679 157 A CB -0.181 18.779 19.000 -0.066 0.000 0.795 157 A HN 0.372 nan 8.150 nan 0.000 0.458 158 N N -0.961 117.657 118.700 -0.137 0.000 2.238 158 N HA 0.190 4.921 4.740 -0.016 0.000 0.222 158 N C 0.921 176.400 175.510 -0.051 0.000 1.133 158 N CA 0.742 53.712 53.050 -0.134 0.000 0.854 158 N CB 0.699 39.044 38.487 -0.237 0.000 1.041 158 N HN 0.538 nan 8.380 nan 0.000 0.510 159 G N 2.015 110.807 108.800 -0.013 0.000 2.153 159 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.252 159 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.252 159 G C 0.548 175.471 174.900 0.040 0.000 0.994 159 G CA 0.609 45.717 45.100 0.012 0.000 0.698 159 G HN 0.544 nan 8.290 nan 0.000 0.521 160 I N -3.365 117.251 120.570 0.076 0.000 3.707 160 I HA 0.567 4.727 4.170 -0.016 0.000 0.330 160 I C 0.192 176.436 176.117 0.213 0.000 1.572 160 I CA -1.148 60.230 61.300 0.131 0.000 1.104 160 I CB 0.265 38.365 38.000 0.167 0.000 1.240 160 I HN 0.026 nan 8.210 nan 0.000 0.475 161 Y N 2.691 123.031 120.300 0.067 0.000 2.326 161 Y HA 0.713 5.253 4.550 -0.017 0.000 0.337 161 Y C 0.407 176.363 175.900 0.094 0.000 1.023 161 Y CA -0.063 58.093 58.100 0.094 0.000 1.143 161 Y CB 0.978 39.483 38.460 0.075 0.000 1.183 161 Y HN 0.416 nan 8.280 nan 0.000 0.485 162 G N 3.288 111.687 108.800 -0.667 0.000 2.841 162 G HA2 0.274 4.224 3.960 -0.016 0.000 0.684 162 G HA3 0.274 4.224 3.960 -0.016 0.000 0.684 162 G C -0.318 174.457 174.900 -0.209 0.000 1.273 162 G CA -0.351 44.457 45.100 -0.487 0.000 0.811 162 G HN 1.228 nan 8.290 nan 0.000 0.631 163 A N 1.222 123.953 122.820 -0.149 0.000 2.275 163 A HA 0.461 4.771 4.320 -0.016 0.000 0.212 163 A C 1.219 178.782 177.584 -0.035 0.000 1.201 163 A CA 1.331 53.323 52.037 -0.074 0.000 0.843 163 A CB -0.178 18.803 19.000 -0.032 0.000 0.873 163 A HN 1.174 nan 8.150 nan 0.000 0.492 164 E N -0.867 119.315 120.200 -0.031 0.000 2.408 164 E HA -0.057 4.283 4.350 -0.016 0.000 0.259 164 E C 0.209 176.828 176.600 0.031 0.000 1.110 164 E CA -0.310 56.108 56.400 0.031 0.000 0.929 164 E CB 0.293 30.008 29.700 0.025 0.000 0.971 164 E HN 0.379 nan 8.360 nan 0.000 0.438 165 Y N 1.321 121.620 120.300 -0.003 0.000 2.373 165 Y HA -0.085 4.456 4.550 -0.015 0.000 0.293 165 Y C 2.569 178.448 175.900 -0.035 0.000 1.129 165 Y CA 1.799 59.910 58.100 0.020 0.000 1.226 165 Y CB 0.110 38.620 38.460 0.083 0.000 1.000 165 Y HN 0.635 nan 8.280 nan 0.000 0.549 166 K N -0.711 119.637 120.400 -0.087 0.000 2.160 166 K HA -0.174 4.136 4.320 -0.016 0.000 0.206 166 K C 1.431 177.885 176.600 -0.243 0.000 1.047 166 K CA 1.780 57.793 56.287 -0.457 0.000 0.930 166 K CB -0.054 32.056 32.500 -0.650 0.000 0.720 166 K HN 0.258 nan 8.250 nan 0.000 0.450 167 V N -0.410 119.403 119.914 -0.169 0.000 2.743 167 V HA 0.053 4.163 4.120 -0.016 0.000 0.237 167 V C 0.512 176.520 176.094 -0.143 0.000 1.113 167 V CA 0.168 62.392 62.300 -0.126 0.000 1.141 167 V CB -0.207 31.564 31.823 -0.086 0.000 0.873 167 V HN 0.302 nan 8.190 nan 0.000 0.486 168 R N 0.411 120.797 120.500 -0.190 0.000 3.422 168 R HA -0.152 4.178 4.340 -0.016 0.000 0.267 168 R C 0.486 176.706 176.300 -0.135 0.000 1.074 168 R CA 0.542 56.511 56.100 -0.219 0.000 0.718 168 R CB -2.050 28.064 30.300 -0.309 0.000 1.157 168 R HN 0.639 nan 8.270 nan 0.000 0.440 169 G N -0.180 108.571 108.800 -0.083 0.000 2.940 169 G HA2 0.613 4.563 3.960 -0.016 0.000 0.164 169 G HA3 0.613 4.563 3.960 -0.016 0.000 0.164 169 G C -0.622 174.266 174.900 -0.020 0.000 1.326 169 G CA -0.682 44.427 45.100 0.015 0.000 1.020 169 G HN 0.044 nan 8.290 nan 0.000 0.586 170 F N 1.323 121.231 119.950 -0.069 0.000 2.410 170 F HA 0.444 4.962 4.527 -0.015 0.000 0.349 170 F C 1.246 177.003 175.800 -0.073 0.000 1.117 170 F CA -0.852 57.130 58.000 -0.030 0.000 1.104 170 F CB 1.573 40.586 39.000 0.021 0.000 1.122 170 F HN 0.376 nan 8.300 nan 0.000 0.483 171 S N 1.699 117.460 115.700 0.103 0.000 2.600 171 S HA 0.318 4.778 4.470 -0.016 0.000 0.265 171 S C 1.386 176.140 174.600 0.255 0.000 1.325 171 S CA -0.257 57.988 58.200 0.076 0.000 1.002 171 S CB 1.195 64.463 63.200 0.115 0.000 0.921 171 S HN 0.817 nan 8.310 nan 0.000 0.554 172 G N 0.311 109.287 108.800 0.294 0.000 2.421 172 G HA2 -0.204 3.746 3.960 -0.016 0.000 0.216 172 G HA3 -0.204 3.746 3.960 -0.016 0.000 0.216 172 G C 1.175 176.309 174.900 0.390 0.000 1.171 172 G CA 0.918 46.278 45.100 0.432 0.000 0.775 172 G HN 0.841 nan 8.290 nan 0.000 0.543 173 Y N 0.961 121.398 120.300 0.228 0.000 2.165 173 Y HA -0.099 4.441 4.550 -0.016 0.000 0.286 173 Y C 2.461 178.471 175.900 0.183 0.000 1.155 173 Y CA 1.352 59.580 58.100 0.213 0.000 1.164 173 Y CB -0.481 38.119 38.460 0.233 0.000 0.978 173 Y HN 0.141 nan 8.280 nan 0.000 0.513 174 L N -0.252 121.043 121.223 0.119 0.000 2.012 174 L HA -0.225 4.105 4.340 -0.016 0.000 0.210 174 L C 2.408 179.373 176.870 0.160 0.000 1.073 174 L CA 2.036 56.907 54.840 0.052 0.000 0.748 174 L CB -1.342 40.797 42.059 0.132 0.000 0.891 174 L HN 0.386 nan 8.230 nan 0.000 0.431 175 C N -0.167 119.291 119.300 0.263 0.000 2.413 175 C HA -0.144 4.306 4.460 -0.016 0.000 0.276 175 C C 2.570 177.690 174.990 0.216 0.000 1.248 175 C CA 1.012 60.188 59.018 0.263 0.000 1.742 175 C CB -1.031 26.875 27.740 0.277 0.000 2.017 175 C HN 0.594 nan 8.230 nan 0.000 0.481 176 E N 0.618 120.936 120.200 0.196 0.000 2.072 176 E HA -0.123 4.217 4.350 -0.016 0.000 0.191 176 E C 2.125 178.818 176.600 0.154 0.000 0.985 176 E CA 0.900 57.414 56.400 0.190 0.000 0.801 176 E CB -0.235 29.611 29.700 0.245 0.000 0.750 176 E HN 0.631 nan 8.360 nan 0.000 0.452 177 L N 0.843 122.080 121.223 0.023 0.000 2.079 177 L HA -0.218 4.112 4.340 -0.016 0.000 0.210 177 L C 2.504 179.451 176.870 0.128 0.000 1.081 177 L CA 0.939 55.780 54.840 0.002 0.000 0.752 177 L CB -0.438 41.450 42.059 -0.285 0.000 0.896 177 L HN 0.182 nan 8.230 nan 0.000 0.433 178 L N -0.773 120.558 121.223 0.180 0.000 2.046 178 L HA -0.229 4.101 4.340 -0.016 0.000 0.208 178 L C 2.517 179.619 176.870 0.387 0.000 1.077 178 L CA 0.879 55.921 54.840 0.337 0.000 0.747 178 L CB -0.376 41.957 42.059 0.456 0.000 0.896 178 L HN 0.237 nan 8.230 nan 0.000 0.432 179 I N -0.741 120.007 120.570 0.297 0.000 2.315 179 I HA -0.186 3.974 4.170 -0.016 0.000 0.248 179 I C 2.519 178.771 176.117 0.225 0.000 1.117 179 I CA 1.159 62.617 61.300 0.262 0.000 1.404 179 I CB -0.789 37.335 38.000 0.206 0.000 1.071 179 I HN 0.039 nan 8.210 nan 0.000 0.419 180 V N 0.462 120.507 119.914 0.218 0.000 2.358 180 V HA -0.290 3.820 4.120 -0.016 0.000 0.246 180 V C 2.371 178.570 176.094 0.175 0.000 1.047 180 V CA 1.701 64.114 62.300 0.188 0.000 1.035 180 V CB -0.740 31.232 31.823 0.249 0.000 0.658 180 V HN 0.249 nan 8.190 nan 0.000 0.452 181 F N -0.367 119.597 119.950 0.023 0.000 2.146 181 F HA -0.183 4.333 4.527 -0.018 0.000 0.298 181 F C 2.081 177.763 175.800 -0.196 0.000 1.096 181 F CA 1.810 59.724 58.000 -0.144 0.000 1.275 181 F CB -0.108 38.699 39.000 -0.322 0.000 1.008 181 F HN 0.182 nan 8.300 nan 0.000 0.480 182 Y N -0.784 119.670 120.300 0.257 0.000 2.509 182 Y HA 0.316 4.858 4.550 -0.013 0.000 0.270 182 Y C 2.074 178.014 175.900 0.066 0.000 1.103 182 Y CA 0.373 58.562 58.100 0.148 0.000 1.278 182 Y CB 0.101 38.695 38.460 0.224 0.000 1.087 182 Y HN 0.172 nan 8.280 nan 0.000 0.542 183 G N -0.121 108.806 108.800 0.212 0.000 2.254 183 G HA2 -0.222 3.728 3.960 -0.016 0.000 0.225 183 G HA3 -0.222 3.728 3.960 -0.016 0.000 0.225 183 G C 0.296 175.272 174.900 0.127 0.000 1.003 183 G CA 0.265 45.440 45.100 0.125 0.000 0.622 183 G HN 0.700 nan 8.290 nan 0.000 0.507 184 S N -1.505 114.289 115.700 0.157 0.000 2.611 184 S HA 0.629 5.089 4.470 -0.016 0.000 0.268 184 S C 0.369 175.057 174.600 0.146 0.000 1.156 184 S CA 0.303 58.586 58.200 0.137 0.000 0.817 184 S CB 0.974 64.231 63.200 0.094 0.000 1.122 184 S HN 1.263 nan 8.310 nan 0.000 0.466 185 F N 1.086 121.044 119.950 0.014 0.000 2.102 185 F HA -0.005 4.510 4.527 -0.020 0.000 0.298 185 F C 1.814 177.554 175.800 -0.100 0.000 1.105 185 F CA 1.824 59.799 58.000 -0.042 0.000 1.239 185 F CB -0.216 38.744 39.000 -0.067 0.000 0.991 185 F HN 0.555 nan 8.300 nan 0.000 0.474 186 L N 0.832 121.976 121.223 -0.132 0.000 2.083 186 L HA -0.169 4.161 4.340 -0.016 0.000 0.209 186 L C 2.171 178.867 176.870 -0.291 0.000 1.083 186 L CA 1.890 56.576 54.840 -0.256 0.000 0.752 186 L CB -1.036 41.014 42.059 -0.015 0.000 0.899 186 L HN 0.146 nan 8.230 nan 0.000 0.433 187 E N -1.118 118.980 120.200 -0.169 0.000 2.152 187 E HA -0.108 4.232 4.350 -0.016 0.000 0.192 187 E C 2.082 178.482 176.600 -0.334 0.000 0.983 187 E CA 1.341 57.648 56.400 -0.155 0.000 0.818 187 E CB -0.277 29.426 29.700 0.005 0.000 0.758 187 E HN 0.475 nan 8.360 nan 0.000 0.467 188 T N -0.105 114.267 114.554 -0.302 0.000 2.652 188 T HA -0.137 4.203 4.350 -0.016 0.000 0.267 188 T C 1.933 176.276 174.700 -0.596 0.000 1.039 188 T CA 1.564 63.411 62.100 -0.420 0.000 1.153 188 T CB -0.455 68.376 68.868 -0.062 0.000 0.863 188 T HN -0.006 nan 8.240 nan 0.000 0.428 189 V N 1.361 120.865 119.914 -0.684 0.000 2.343 189 V HA -0.191 3.919 4.120 -0.016 0.000 0.247 189 V C 2.452 178.193 176.094 -0.590 0.000 1.051 189 V CA 1.695 63.532 62.300 -0.771 0.000 1.036 189 V CB -0.492 30.689 31.823 -1.070 0.000 0.654 189 V HN 0.467 nan 8.190 nan 0.000 0.451 190 K N 0.088 120.213 120.400 -0.458 0.000 2.063 190 K HA -0.162 4.148 4.320 -0.016 0.000 0.208 190 K C 2.008 178.402 176.600 -0.343 0.000 1.048 190 K CA 1.662 57.749 56.287 -0.333 0.000 0.928 190 K CB -0.263 32.098 32.500 -0.233 0.000 0.713 190 K HN 0.449 nan 8.250 nan 0.000 0.442 191 N N 0.376 118.811 118.700 -0.441 0.000 2.300 191 N HA -0.054 4.677 4.740 -0.016 0.000 0.179 191 N C 1.652 176.848 175.510 -0.522 0.000 1.016 191 N CA 0.960 53.775 53.050 -0.391 0.000 0.876 191 N CB 0.045 38.224 38.487 -0.514 0.000 0.979 191 N HN 0.149 nan 8.380 nan 0.000 0.432 192 A N 1.622 123.888 122.820 -0.923 0.000 2.121 192 A HA -0.061 4.250 4.320 -0.016 0.000 0.218 192 A C 2.074 179.180 177.584 -0.797 0.000 1.154 192 A CA 0.595 51.698 52.037 -1.557 0.000 0.679 192 A CB -0.316 17.701 19.000 -1.639 0.000 0.795 192 A HN 0.223 nan 8.150 nan 0.000 0.458 193 R N -0.533 119.660 120.500 -0.513 0.000 2.170 193 R HA -0.119 4.211 4.340 -0.016 0.000 0.242 193 R C 1.406 177.629 176.300 -0.127 0.000 1.145 193 R CA 1.531 57.461 56.100 -0.284 0.000 0.984 193 R CB -0.196 29.967 30.300 -0.228 0.000 0.869 193 R HN 0.461 nan 8.270 nan 0.000 0.455 194 R N -1.003 119.452 120.500 -0.075 0.000 2.432 194 R HA 0.057 4.387 4.340 -0.016 0.000 0.260 194 R C -0.423 176.045 176.300 0.281 0.000 0.935 194 R CA -0.480 55.672 56.100 0.087 0.000 1.080 194 R CB 0.338 30.694 30.300 0.093 0.000 1.155 194 R HN 0.020 nan 8.270 nan 0.000 0.531 195 W N 2.004 123.375 121.300 0.118 0.000 2.137 195 W HA 0.078 4.732 4.660 -0.010 0.000 0.344 195 W C 1.195 177.807 176.519 0.156 0.000 1.286 195 W CA -0.345 57.117 57.345 0.195 0.000 1.240 195 W CB 0.315 29.939 29.460 0.272 0.000 1.141 195 W HN -0.052 nan 8.180 nan 0.000 0.579 196 T N -1.063 113.732 114.554 0.401 0.000 2.888 196 T HA 0.440 4.780 4.350 -0.016 0.000 0.288 196 T C 0.914 175.774 174.700 0.267 0.000 1.063 196 T CA -0.976 61.281 62.100 0.262 0.000 1.010 196 T CB 1.664 70.643 68.868 0.185 0.000 1.214 196 T HN 0.529 nan 8.240 nan 0.000 0.533 197 R N 0.177 120.787 120.500 0.183 0.000 2.357 197 R HA 0.110 4.440 4.340 -0.016 0.000 0.202 197 R C 1.046 177.461 176.300 0.190 0.000 1.047 197 R CA 0.348 56.552 56.100 0.174 0.000 1.034 197 R CB -0.176 30.188 30.300 0.106 0.000 0.875 197 R HN 0.465 nan 8.270 nan 0.000 0.473 198 R N 0.576 121.174 120.500 0.163 0.000 2.472 198 R HA 0.150 4.480 4.340 -0.016 0.000 0.279 198 R C -0.279 176.054 176.300 0.054 0.000 0.953 198 R CA -0.018 56.142 56.100 0.100 0.000 1.088 198 R CB 1.012 31.353 30.300 0.069 0.000 1.197 198 R HN 0.040 nan 8.270 nan 0.000 0.536 199 T N 1.753 116.359 114.554 0.087 0.000 2.851 199 T HA 0.184 4.524 4.350 -0.016 0.000 0.298 199 T C -0.007 174.500 174.700 -0.322 0.000 0.977 199 T CA 0.222 62.287 62.100 -0.057 0.000 1.126 199 T CB 1.724 70.600 68.868 0.013 0.000 0.916 199 T HN -0.198 nan 8.240 nan 0.000 0.529 200 V N 5.951 125.701 119.914 -0.274 0.000 2.378 200 V HA 0.403 4.513 4.120 -0.016 0.000 0.288 200 V C 0.039 175.928 176.094 -0.342 0.000 1.016 200 V CA -0.722 61.385 62.300 -0.322 0.000 0.840 200 V CB 1.176 32.861 31.823 -0.230 0.000 0.994 200 V HN 0.771 nan 8.190 nan 0.000 0.431 201 I N 4.243 124.521 120.570 -0.486 0.000 2.297 201 I HA 0.335 4.496 4.170 -0.016 0.000 0.291 201 I C -0.215 175.643 176.117 -0.431 0.000 1.033 201 I CA -0.063 60.901 61.300 -0.560 0.000 1.253 201 I CB 1.120 38.647 38.000 -0.788 0.000 1.396 201 I HN 0.488 nan 8.210 nan 0.000 0.476 202 D N 6.747 126.972 120.400 -0.290 0.000 2.485 202 D HA 0.187 4.817 4.640 -0.016 0.000 0.229 202 D C 0.945 177.226 176.300 -0.033 0.000 1.101 202 D CA -0.338 53.576 54.000 -0.143 0.000 0.906 202 D CB 1.421 42.174 40.800 -0.079 0.000 1.019 202 D HN 0.247 nan 8.370 nan 0.000 0.516 203 V N 3.293 123.147 119.914 -0.100 0.000 2.287 203 V HA -0.256 3.854 4.120 -0.016 0.000 0.248 203 V C 2.539 178.743 176.094 0.183 0.000 1.053 203 V CA 2.192 64.551 62.300 0.098 0.000 1.027 203 V CB -0.753 31.005 31.823 -0.109 0.000 0.646 203 V HN 0.610 nan 8.190 nan 0.000 0.447 204 A N -0.792 122.056 122.820 0.046 0.000 2.015 204 A HA -0.165 4.145 4.320 -0.016 0.000 0.219 204 A C 2.207 179.860 177.584 0.115 0.000 1.163 204 A CA 1.552 53.659 52.037 0.116 0.000 0.646 204 A CB -0.330 18.680 19.000 0.016 0.000 0.806 204 A HN 0.558 nan 8.150 nan 0.000 0.448 205 K N -1.474 118.978 120.400 0.087 0.000 2.374 205 K HA 0.215 4.525 4.320 -0.016 0.000 0.196 205 K C 0.885 177.541 176.600 0.093 0.000 1.023 205 K CA 0.421 56.751 56.287 0.071 0.000 1.103 205 K CB 0.109 32.630 32.500 0.036 0.000 0.848 205 K HN 0.570 nan 8.250 nan 0.000 0.528 206 G N 2.916 111.812 108.800 0.159 0.000 2.249 206 G HA2 -0.307 3.643 3.960 -0.016 0.000 0.273 206 G HA3 -0.307 3.643 3.960 -0.016 0.000 0.273 206 G C -0.312 174.681 174.900 0.156 0.000 1.036 206 G CA 0.749 45.913 45.100 0.106 0.000 0.824 206 G HN 0.461 nan 8.290 nan 0.000 0.504 207 E N -0.837 119.540 120.200 0.296 0.000 2.266 207 E HA 0.639 4.979 4.350 -0.016 0.000 0.268 207 E C -0.552 176.174 176.600 0.209 0.000 0.879 207 E CA -0.945 55.575 56.400 0.199 0.000 0.762 207 E CB 2.204 31.953 29.700 0.082 0.000 1.199 207 E HN 0.179 nan 8.360 nan 0.000 0.422 208 V N 4.614 124.635 119.914 0.179 0.000 2.495 208 V HA 0.633 4.743 4.120 -0.016 0.000 0.298 208 V C -0.072 176.046 176.094 0.040 0.000 1.031 208 V CA -0.576 61.773 62.300 0.083 0.000 0.871 208 V CB 1.325 33.255 31.823 0.178 0.000 0.988 208 V HN 0.804 nan 8.190 nan 0.000 0.432 209 R N 3.135 123.623 120.500 -0.020 0.000 2.929 209 R HA 0.700 5.030 4.340 -0.016 0.000 0.259 209 R C -1.336 174.940 176.300 -0.040 0.000 1.141 209 R CA -1.214 54.874 56.100 -0.020 0.000 0.991 209 R CB 1.656 31.934 30.300 -0.036 0.000 1.287 209 R HN 0.333 nan 8.270 nan 0.000 0.450 210 K N -0.195 120.186 120.400 -0.033 0.000 2.164 210 K HA 0.547 4.857 4.320 -0.016 0.000 0.258 210 K C -0.595 175.971 176.600 -0.055 0.000 0.951 210 K CA -0.510 55.761 56.287 -0.026 0.000 0.844 210 K CB 2.087 34.587 32.500 0.000 0.000 1.099 210 K HN 0.799 nan 8.250 nan 0.000 0.435 211 G N 0.562 109.330 108.800 -0.054 0.000 3.058 211 G HA2 0.139 4.090 3.960 -0.016 0.000 0.282 211 G HA3 0.139 4.090 3.960 -0.016 0.000 0.282 211 G C -0.040 174.844 174.900 -0.027 0.000 1.248 211 G CA -0.273 44.784 45.100 -0.072 0.000 0.822 211 G HN 0.432 nan 8.290 nan 0.000 0.579 212 E N 0.061 120.247 120.200 -0.024 0.000 2.250 212 E HA 0.139 4.479 4.350 -0.016 0.000 0.192 212 E C -0.000 176.629 176.600 0.049 0.000 0.986 212 E CA 0.901 57.309 56.400 0.013 0.000 0.849 212 E CB 0.542 30.247 29.700 0.009 0.000 0.797 212 E HN 0.520 nan 8.360 nan 0.000 0.482 213 E N -0.832 119.410 120.200 0.070 0.000 2.446 213 E HA 0.289 4.629 4.350 -0.016 0.000 0.276 213 E C -1.140 175.547 176.600 0.145 0.000 0.969 213 E CA -0.848 55.625 56.400 0.122 0.000 0.800 213 E CB 0.981 30.768 29.700 0.145 0.000 1.341 213 E HN -0.120 nan 8.360 nan 0.000 0.460 214 F N 1.947 121.906 119.950 0.016 0.000 2.541 214 F HA 0.353 4.870 4.527 -0.016 0.000 0.378 214 F C -0.896 174.901 175.800 -0.005 0.000 1.068 214 F CA 0.310 58.288 58.000 -0.037 0.000 1.199 214 F CB 0.087 39.032 39.000 -0.091 0.000 1.091 214 F HN 0.369 nan 8.300 nan 0.000 0.555 215 F N 6.251 125.760 119.950 -0.734 0.000 2.607 215 F HA 0.499 5.016 4.527 -0.017 0.000 0.322 215 F C -1.651 173.762 175.800 -0.644 0.000 1.176 215 F CA -0.923 56.786 58.000 -0.485 0.000 0.977 215 F CB 1.274 40.102 39.000 -0.287 0.000 1.242 215 F HN 0.069 nan 8.300 nan 0.000 0.465 216 V N 6.732 126.391 119.914 -0.425 0.000 2.311 216 V HA 0.258 4.368 4.120 -0.016 0.000 0.275 216 V C -0.317 175.663 176.094 -0.190 0.000 1.022 216 V CA -0.785 61.302 62.300 -0.356 0.000 0.830 216 V CB 1.170 32.766 31.823 -0.379 0.000 1.012 216 V HN 0.502 nan 8.190 nan 0.000 0.452 217 V N 4.341 124.221 119.914 -0.056 0.000 2.446 217 V HA 0.086 4.196 4.120 -0.016 0.000 0.276 217 V C 0.679 176.694 176.094 -0.132 0.000 1.030 217 V CA -0.228 62.096 62.300 0.041 0.000 1.033 217 V CB 0.881 32.707 31.823 0.005 0.000 0.993 217 V HN 0.841 nan 8.190 nan 0.000 0.477 218 D N 8.700 129.032 120.400 -0.113 0.000 2.472 218 D HA 0.041 4.671 4.640 -0.016 0.000 0.248 218 D C -1.161 174.978 176.300 -0.267 0.000 1.174 218 D CA -1.549 52.344 54.000 -0.179 0.000 0.883 218 D CB 1.714 42.478 40.800 -0.060 0.000 1.149 218 D HN 0.302 nan 8.370 nan 0.000 0.488 219 P HA -0.086 nan 4.420 nan 0.000 0.230 219 P C 1.252 178.292 177.300 -0.433 0.000 1.158 219 P CA 0.291 63.027 63.100 -0.606 0.000 0.769 219 P CB 0.491 31.355 31.700 -1.393 0.000 0.807 220 V N -0.542 119.176 119.914 -0.326 0.000 3.174 220 V HA 0.076 4.186 4.120 -0.016 0.000 0.254 220 V C 0.600 176.641 176.094 -0.089 0.000 1.120 220 V CA 1.162 63.373 62.300 -0.149 0.000 1.114 220 V CB -0.439 31.361 31.823 -0.038 0.000 0.756 220 V HN 0.103 nan 8.190 nan 0.000 0.467 221 D N -0.461 119.897 120.400 -0.071 0.000 2.365 221 D HA 0.101 4.731 4.640 -0.016 0.000 0.235 221 D C 1.018 177.313 176.300 -0.007 0.000 1.368 221 D CA -0.203 53.784 54.000 -0.022 0.000 1.001 221 D CB 1.230 42.045 40.800 0.027 0.000 1.364 221 D HN 0.463 nan 8.370 nan 0.000 0.577 222 E N 2.150 122.343 120.200 -0.013 0.000 2.333 222 E HA -0.152 4.188 4.350 -0.016 0.000 0.198 222 E C 0.692 177.332 176.600 0.066 0.000 1.007 222 E CA 0.598 57.000 56.400 0.003 0.000 0.845 222 E CB 0.202 29.885 29.700 -0.028 0.000 0.766 222 E HN 0.090 nan 8.360 nan 0.000 0.507 223 K N 0.888 121.334 120.400 0.076 0.000 2.426 223 K HA 0.063 4.373 4.320 -0.016 0.000 0.193 223 K C 0.617 177.338 176.600 0.202 0.000 1.028 223 K CA 0.151 56.518 56.287 0.134 0.000 1.047 223 K CB 0.082 32.629 32.500 0.077 0.000 0.821 223 K HN 0.007 nan 8.250 nan 0.000 0.513 224 R N 2.262 122.838 120.500 0.126 0.000 2.221 224 R HA 0.104 4.434 4.340 -0.016 0.000 0.327 224 R C -0.588 175.620 176.300 -0.153 0.000 1.033 224 R CA -0.275 55.838 56.100 0.021 0.000 0.887 224 R CB 0.155 30.476 30.300 0.035 0.000 1.057 224 R HN -0.190 nan 8.270 nan 0.000 0.455 225 N N 4.156 122.550 118.700 -0.511 0.000 2.402 225 N HA 0.036 4.766 4.740 -0.016 0.000 0.252 225 N C 0.355 175.619 175.510 -0.409 0.000 1.118 225 N CA -0.150 52.334 53.050 -0.943 0.000 0.945 225 N CB 0.974 38.597 38.487 -1.439 0.000 1.147 225 N HN 0.489 nan 8.380 nan 0.000 0.495 226 V N 2.887 122.630 119.914 -0.284 0.000 2.490 226 V HA -0.149 3.961 4.120 -0.016 0.000 0.250 226 V C 1.754 177.777 176.094 -0.118 0.000 1.061 226 V CA 2.001 64.237 62.300 -0.108 0.000 1.064 226 V CB -0.797 30.960 31.823 -0.110 0.000 0.670 226 V HN 0.767 nan 8.190 nan 0.000 0.461 227 A N -0.378 122.322 122.820 -0.200 0.000 2.411 227 A HA 0.550 4.860 4.320 -0.016 0.000 0.251 227 A C 2.094 179.591 177.584 -0.145 0.000 1.317 227 A CA 0.703 52.650 52.037 -0.149 0.000 0.904 227 A CB -0.426 18.546 19.000 -0.047 0.000 0.993 227 A HN 0.450 nan 8.150 nan 0.000 0.504 228 A N 0.974 123.696 122.820 -0.163 0.000 1.948 228 A HA -0.206 4.104 4.320 -0.016 0.000 0.220 228 A C 1.620 179.162 177.584 -0.069 0.000 1.177 228 A CA 1.927 53.890 52.037 -0.124 0.000 0.636 228 A CB -0.391 18.545 19.000 -0.107 0.000 0.815 228 A HN 0.530 nan 8.150 nan 0.000 0.449 229 N N -0.892 117.768 118.700 -0.066 0.000 2.398 229 N HA 0.115 4.845 4.740 -0.016 0.000 0.188 229 N C 0.011 175.447 175.510 -0.123 0.000 1.122 229 N CA -0.077 52.938 53.050 -0.059 0.000 0.866 229 N CB -0.220 38.250 38.487 -0.029 0.000 0.970 229 N HN 0.442 nan 8.380 nan 0.000 0.462 230 L N 1.737 122.863 121.223 -0.162 0.000 2.369 230 L HA 0.175 4.505 4.340 -0.016 0.000 0.279 230 L C 0.533 177.299 176.870 -0.174 0.000 1.108 230 L CA -0.507 54.191 54.840 -0.236 0.000 0.852 230 L CB 0.095 41.911 42.059 -0.406 0.000 1.169 230 L HN 0.112 nan 8.230 nan 0.000 0.452 231 S N 4.282 119.891 115.700 -0.152 0.000 2.579 231 S HA 0.079 4.539 4.470 -0.016 0.000 0.275 231 S C 1.113 175.658 174.600 -0.091 0.000 1.345 231 S CA -0.306 57.831 58.200 -0.105 0.000 1.031 231 S CB 0.731 63.873 63.200 -0.097 0.000 0.892 231 S HN 0.790 nan 8.310 nan 0.000 0.529 232 L N 0.942 122.133 121.223 -0.054 0.000 2.079 232 L HA -0.058 4.273 4.340 -0.016 0.000 0.210 232 L C 1.661 178.515 176.870 -0.026 0.000 1.081 232 L CA 2.034 56.851 54.840 -0.039 0.000 0.752 232 L CB -1.043 41.012 42.059 -0.008 0.000 0.896 232 L HN 0.763 nan 8.230 nan 0.000 0.433 233 D N -0.812 119.575 120.400 -0.021 0.000 2.224 233 D HA -0.098 4.532 4.640 -0.016 0.000 0.205 233 D C 1.798 178.106 176.300 0.014 0.000 0.965 233 D CA 0.687 54.683 54.000 -0.007 0.000 0.852 233 D CB -0.129 40.661 40.800 -0.018 0.000 0.947 233 D HN 0.404 nan 8.370 nan 0.000 0.494 234 N N 0.475 119.179 118.700 0.006 0.000 2.300 234 N HA -0.067 4.663 4.740 -0.016 0.000 0.179 234 N C 1.855 177.451 175.510 0.145 0.000 1.016 234 N CA 0.107 53.196 53.050 0.066 0.000 0.876 234 N CB -0.126 38.387 38.487 0.044 0.000 0.979 234 N HN 0.175 nan 8.380 nan 0.000 0.432 235 L N 1.316 122.559 121.223 0.034 0.000 2.017 235 L HA -0.046 4.284 4.340 -0.016 0.000 0.208 235 L C 2.082 179.060 176.870 0.180 0.000 1.073 235 L CA 1.674 56.547 54.840 0.055 0.000 0.745 235 L CB -0.920 41.009 42.059 -0.217 0.000 0.894 235 L HN 0.100 nan 8.230 nan 0.000 0.432 236 A N -0.246 122.634 122.820 0.101 0.000 1.883 236 A HA -0.247 4.063 4.320 -0.016 0.000 0.217 236 A C 2.423 180.090 177.584 0.137 0.000 1.186 236 A CA 2.006 54.105 52.037 0.104 0.000 0.624 236 A CB -0.626 18.405 19.000 0.052 0.000 0.822 236 A HN 0.539 nan 8.150 nan 0.000 0.444 237 R N -2.126 118.458 120.500 0.139 0.000 2.096 237 R HA -0.119 4.211 4.340 -0.016 0.000 0.235 237 R C 1.972 178.406 176.300 0.224 0.000 1.127 237 R CA 1.595 57.786 56.100 0.151 0.000 0.968 237 R CB -0.435 29.933 30.300 0.113 0.000 0.861 237 R HN 0.619 nan 8.270 nan 0.000 0.440 238 F N 0.754 120.787 119.950 0.139 0.000 2.163 238 F HA -0.117 4.403 4.527 -0.011 0.000 0.297 238 F C 1.955 177.807 175.800 0.087 0.000 1.094 238 F CA 0.984 59.066 58.000 0.137 0.000 1.290 238 F CB -0.253 38.906 39.000 0.265 0.000 1.017 238 F HN -0.295 nan 8.300 nan 0.000 0.483 239 V N 0.092 120.010 119.914 0.008 0.000 2.332 239 V HA -0.347 3.763 4.120 -0.016 0.000 0.248 239 V C 2.364 178.387 176.094 -0.118 0.000 1.055 239 V CA 2.470 64.683 62.300 -0.144 0.000 1.038 239 V CB -1.089 30.765 31.823 0.051 0.000 0.651 239 V HN 0.506 nan 8.190 nan 0.000 0.450 240 H N -0.325 118.702 119.070 -0.072 0.000 2.357 240 H HA -0.078 4.470 4.556 -0.013 0.000 0.301 240 H C 2.058 177.366 175.328 -0.033 0.000 1.082 240 H CA 1.720 57.744 56.048 -0.040 0.000 1.342 240 H CB -0.139 29.623 29.762 0.001 0.000 1.389 240 H HN 0.325 nan 8.280 nan 0.000 0.511 241 L N -0.903 120.320 121.223 0.002 0.000 2.046 241 L HA -0.224 4.106 4.340 -0.016 0.000 0.208 241 L C 2.635 179.483 176.870 -0.037 0.000 1.077 241 L CA 1.099 55.959 54.840 0.034 0.000 0.747 241 L CB -0.437 41.647 42.059 0.041 0.000 0.896 241 L HN 0.462 nan 8.230 nan 0.000 0.432 242 C N -0.364 118.778 119.300 -0.263 0.000 2.425 242 C HA -0.149 4.301 4.460 -0.016 0.000 0.277 242 C C 2.910 177.744 174.990 -0.260 0.000 1.280 242 C CA 0.696 59.490 59.018 -0.373 0.000 1.744 242 C CB -1.007 26.311 27.740 -0.703 0.000 1.989 242 C HN 0.440 nan 8.230 nan 0.000 0.491 243 R N 0.604 120.950 120.500 -0.256 0.000 2.075 243 R HA -0.109 4.221 4.340 -0.016 0.000 0.232 243 R C 2.140 178.320 176.300 -0.200 0.000 1.126 243 R CA 1.293 57.260 56.100 -0.221 0.000 0.963 243 R CB -0.299 29.873 30.300 -0.213 0.000 0.858 243 R HN 0.649 nan 8.270 nan 0.000 0.435 244 E N -0.045 120.027 120.200 -0.214 0.000 2.072 244 E HA -0.196 4.144 4.350 -0.016 0.000 0.191 244 E C 1.699 178.232 176.600 -0.111 0.000 0.985 244 E CA 1.062 57.397 56.400 -0.109 0.000 0.801 244 E CB -0.139 29.575 29.700 0.023 0.000 0.750 244 E HN 0.191 nan 8.360 nan 0.000 0.452 245 F N 1.127 120.825 119.950 -0.420 0.000 2.095 245 F HA -0.227 4.302 4.527 0.004 0.000 0.298 245 F C 2.137 177.707 175.800 -0.383 0.000 1.104 245 F CA 1.301 58.872 58.000 -0.716 0.000 1.232 245 F CB 0.019 38.582 39.000 -0.729 0.000 0.987 245 F HN -0.022 nan 8.300 nan 0.000 0.475 246 M N -0.116 119.332 119.600 -0.253 0.000 2.319 246 M HA -0.128 4.342 4.480 -0.016 0.000 0.265 246 M C 2.069 178.218 176.300 -0.251 0.000 1.068 246 M CA 1.170 56.309 55.300 -0.269 0.000 1.118 246 M CB -1.255 31.239 32.600 -0.178 0.000 1.395 246 M HN 0.297 nan 8.290 nan 0.000 0.435 247 E N -0.170 119.906 120.200 -0.207 0.000 2.158 247 E HA 0.076 4.416 4.350 -0.016 0.000 0.191 247 E C -0.092 176.420 176.600 -0.147 0.000 0.982 247 E CA 0.612 56.923 56.400 -0.147 0.000 0.823 247 E CB 0.376 30.014 29.700 -0.104 0.000 0.766 247 E HN 0.332 nan 8.360 nan 0.000 0.468 248 A N 1.844 124.551 122.820 -0.189 0.000 3.044 248 A HA 0.286 4.597 4.320 -0.016 0.000 0.289 248 A C -2.768 174.691 177.584 -0.208 0.000 1.236 248 A CA -1.067 50.886 52.037 -0.140 0.000 0.871 248 A CB 0.408 19.390 19.000 -0.030 0.000 1.424 248 A HN -0.083 nan 8.150 nan 0.000 0.564 249 P HA 0.452 nan 4.420 nan 0.000 0.271 249 P C -0.066 177.152 177.300 -0.137 0.000 1.216 249 P CA 0.224 62.889 63.100 -0.725 0.000 0.776 249 P CB 1.531 32.632 31.700 -0.998 0.000 0.881 250 S N 1.285 117.111 115.700 0.210 0.000 2.537 250 S HA 0.269 4.729 4.470 -0.016 0.000 0.270 250 S C 0.463 175.433 174.600 0.616 0.000 1.142 250 S CA -0.566 57.881 58.200 0.412 0.000 0.870 250 S CB 0.872 64.333 63.200 0.434 0.000 1.112 250 S HN 0.248 nan 8.310 nan 0.000 0.466 251 L N 4.555 126.024 121.223 0.410 0.000 2.191 251 L HA 0.210 4.540 4.340 -0.016 0.000 0.212 251 L C 2.243 179.370 176.870 0.428 0.000 1.103 251 L CA 2.573 57.667 54.840 0.424 0.000 0.769 251 L CB -0.956 41.230 42.059 0.212 0.000 0.908 251 L HN 0.920 nan 8.230 nan 0.000 0.438 252 G N -1.234 107.738 108.800 0.287 0.000 2.499 252 G HA2 -0.318 3.633 3.960 -0.016 0.000 0.221 252 G HA3 -0.318 3.633 3.960 -0.016 0.000 0.221 252 G C 1.339 176.250 174.900 0.018 0.000 1.109 252 G CA 0.796 45.960 45.100 0.106 0.000 0.749 252 G HN 0.438 nan 8.290 nan 0.000 0.568 253 F N -0.551 119.478 119.950 0.133 0.000 2.451 253 F HA 0.196 4.704 4.527 -0.031 0.000 0.299 253 F C 1.560 177.157 175.800 -0.338 0.000 1.101 253 F CA 0.468 58.408 58.000 -0.100 0.000 1.436 253 F CB -0.064 38.942 39.000 0.010 0.000 1.074 253 F HN 0.107 nan 8.300 nan 0.000 0.553 254 F N -0.309 119.767 119.950 0.209 0.000 2.678 254 F HA 0.207 4.722 4.527 -0.021 0.000 0.305 254 F C 0.537 176.359 175.800 0.037 0.000 1.090 254 F CA -0.177 57.885 58.000 0.105 0.000 1.272 254 F CB -0.104 38.952 39.000 0.094 0.000 1.060 254 F HN -0.354 nan 8.300 nan 0.000 0.576 255 K N 1.143 121.630 120.400 0.144 0.000 2.207 255 K HA 0.413 4.723 4.320 -0.016 0.000 0.255 255 K C -2.702 173.903 176.600 0.009 0.000 0.941 255 K CA -2.000 54.332 56.287 0.076 0.000 0.825 255 K CB 1.087 33.629 32.500 0.070 0.000 1.119 255 K HN -0.257 nan 8.250 nan 0.000 0.430 256 P HA 0.096 nan 4.420 nan 0.000 0.276 256 P C -1.051 176.246 177.300 -0.007 0.000 1.230 256 P CA -0.467 62.630 63.100 -0.006 0.000 0.776 256 P CB 0.517 32.227 31.700 0.018 0.000 0.888 257 K N 2.266 122.643 120.400 -0.038 0.000 2.484 257 K HA -0.003 4.307 4.320 -0.016 0.000 0.280 257 K C 0.640 177.259 176.600 0.031 0.000 1.013 257 K CA 0.050 56.310 56.287 -0.045 0.000 1.029 257 K CB -0.076 32.377 32.500 -0.077 0.000 0.902 257 K HN 0.657 nan 8.250 nan 0.000 0.481 258 H N 4.239 123.290 119.070 -0.031 0.000 2.722 258 H HA 0.224 4.771 4.556 -0.014 0.000 0.328 258 H C -2.264 173.048 175.328 -0.027 0.000 1.067 258 H CA -2.366 53.668 56.048 -0.023 0.000 1.447 258 H CB 0.210 29.962 29.762 -0.016 0.000 1.469 258 H HN 0.385 nan 8.280 nan 0.000 0.544 259 P HA -0.040 nan 4.420 nan 0.000 0.275 259 P C 0.773 178.193 177.300 0.201 0.000 1.270 259 P CA -0.681 62.520 63.100 0.168 0.000 0.791 259 P CB 1.295 33.039 31.700 0.072 0.000 1.089 260 L N 0.045 121.313 121.223 0.074 0.000 2.095 260 L HA -0.064 4.266 4.340 -0.016 0.000 0.204 260 L C 1.149 178.048 176.870 0.049 0.000 1.080 260 L CA 1.691 56.559 54.840 0.046 0.000 0.759 260 L CB -1.560 40.496 42.059 -0.005 0.000 0.914 260 L HN 0.813 nan 8.230 nan 0.000 0.439 261 E N -0.229 119.985 120.200 0.023 0.000 2.230 261 E HA -0.292 4.048 4.350 -0.016 0.000 0.206 261 E C -0.142 176.452 176.600 -0.010 0.000 1.309 261 E CA 0.123 56.524 56.400 0.001 0.000 0.697 261 E CB -2.201 27.495 29.700 -0.005 0.000 1.146 261 E HN 0.461 nan 8.360 nan 0.000 0.363 262 I N 1.142 121.695 120.570 -0.029 0.000 2.823 262 I HA 0.070 4.231 4.170 -0.016 0.000 0.290 262 I C 1.090 177.173 176.117 -0.057 0.000 1.091 262 I CA -0.170 61.101 61.300 -0.049 0.000 1.365 262 I CB 0.584 38.538 38.000 -0.078 0.000 1.427 262 I HN 0.240 nan 8.210 nan 0.000 0.583 263 E N 5.757 125.922 120.200 -0.059 0.000 2.313 263 E HA 0.177 4.517 4.350 -0.016 0.000 0.272 263 E C -1.762 174.780 176.600 -0.096 0.000 1.038 263 E CA -1.364 55.004 56.400 -0.053 0.000 0.863 263 E CB 0.214 29.894 29.700 -0.033 0.000 1.060 263 E HN 0.317 nan 8.360 nan 0.000 0.402 264 P HA -0.242 nan 4.420 nan 0.000 0.217 264 P C 1.050 178.271 177.300 -0.132 0.000 1.148 264 P CA 1.213 64.250 63.100 -0.104 0.000 0.828 264 P CB 0.382 32.133 31.700 0.085 0.000 0.783 265 E N 0.447 120.611 120.200 -0.059 0.000 2.072 265 E HA -0.182 4.158 4.350 -0.016 0.000 0.191 265 E C 2.267 178.820 176.600 -0.079 0.000 0.985 265 E CA 1.250 57.626 56.400 -0.040 0.000 0.801 265 E CB -0.692 29.000 29.700 -0.013 0.000 0.750 265 E HN 0.024 nan 8.360 nan 0.000 0.452 266 R N -0.503 119.936 120.500 -0.102 0.000 2.090 266 R HA -0.057 4.274 4.340 -0.016 0.000 0.228 266 R C 2.145 178.351 176.300 -0.156 0.000 1.110 266 R CA 1.016 57.056 56.100 -0.101 0.000 0.973 266 R CB -0.265 29.985 30.300 -0.082 0.000 0.869 266 R HN 0.284 nan 8.270 nan 0.000 0.440 267 L N 1.310 122.365 121.223 -0.280 0.000 2.093 267 L HA -0.116 4.214 4.340 -0.016 0.000 0.208 267 L C 2.404 179.033 176.870 -0.402 0.000 1.085 267 L CA 1.619 56.197 54.840 -0.436 0.000 0.755 267 L CB -0.613 40.958 42.059 -0.814 0.000 0.904 267 L HN 0.072 nan 8.230 nan 0.000 0.435 268 R N -0.128 120.177 120.500 -0.325 0.000 2.081 268 R HA -0.226 4.104 4.340 -0.016 0.000 0.235 268 R C 2.342 178.651 176.300 0.014 0.000 1.131 268 R CA 1.840 57.933 56.100 -0.012 0.000 0.960 268 R CB -0.166 30.193 30.300 0.098 0.000 0.856 268 R HN 0.386 nan 8.270 nan 0.000 0.436 269 K N 0.345 120.729 120.400 -0.026 0.000 2.026 269 K HA -0.116 4.194 4.320 -0.016 0.000 0.208 269 K C 2.151 178.746 176.600 -0.009 0.000 1.048 269 K CA 1.488 57.770 56.287 -0.010 0.000 0.929 269 K CB -0.147 32.339 32.500 -0.023 0.000 0.713 269 K HN 0.143 nan 8.250 nan 0.000 0.439 270 I N 0.402 120.951 120.570 -0.035 0.000 2.202 270 I HA -0.249 3.911 4.170 -0.016 0.000 0.242 270 I C 2.100 178.222 176.117 0.007 0.000 1.091 270 I CA 0.833 62.118 61.300 -0.024 0.000 1.368 270 I CB -0.057 37.911 38.000 -0.052 0.000 1.058 270 I HN 0.013 nan 8.210 nan 0.000 0.410 271 V N 0.747 120.675 119.914 0.023 0.000 2.407 271 V HA -0.305 3.805 4.120 -0.016 0.000 0.248 271 V C 2.450 178.592 176.094 0.080 0.000 1.055 271 V CA 2.127 64.476 62.300 0.082 0.000 1.049 271 V CB -0.690 31.236 31.823 0.171 0.000 0.662 271 V HN 0.516 nan 8.190 nan 0.000 0.455 272 E N 0.449 120.690 120.200 0.068 0.000 2.051 272 E HA -0.301 4.039 4.350 -0.016 0.000 0.192 272 E C 2.280 178.906 176.600 0.043 0.000 0.991 272 E CA 1.665 58.099 56.400 0.058 0.000 0.799 272 E CB -0.178 29.553 29.700 0.051 0.000 0.748 272 E HN 0.762 nan 8.360 nan 0.000 0.449 273 E N 0.449 120.668 120.200 0.032 0.000 2.085 273 E HA -0.248 4.092 4.350 -0.016 0.000 0.194 273 E C 2.177 178.794 176.600 0.030 0.000 0.994 273 E CA 1.139 57.554 56.400 0.025 0.000 0.801 273 E CB -0.026 29.683 29.700 0.014 0.000 0.743 273 E HN 0.206 nan 8.360 nan 0.000 0.453 274 R N -0.695 119.826 120.500 0.035 0.000 2.115 274 R HA 0.013 4.343 4.340 -0.016 0.000 0.226 274 R C 1.585 177.914 176.300 0.049 0.000 1.100 274 R CA 0.734 56.858 56.100 0.040 0.000 0.980 274 R CB -0.126 30.200 30.300 0.044 0.000 0.875 274 R HN 0.398 nan 8.270 nan 0.000 0.445 275 G N 1.349 110.183 108.800 0.056 0.000 2.176 275 G HA2 -0.292 3.658 3.960 -0.016 0.000 0.252 275 G HA3 -0.292 3.658 3.960 -0.016 0.000 0.252 275 G C 0.204 175.148 174.900 0.072 0.000 1.024 275 G CA 0.568 45.704 45.100 0.060 0.000 0.755 275 G HN 0.474 nan 8.290 nan 0.000 0.507 276 T N -2.269 112.336 114.554 0.084 0.000 2.923 276 T HA 0.822 5.162 4.350 -0.016 0.000 0.281 276 T C 0.364 175.137 174.700 0.122 0.000 0.995 276 T CA 0.089 62.249 62.100 0.100 0.000 0.985 276 T CB 2.254 71.180 68.868 0.098 0.000 1.114 276 T HN 1.652 nan 8.240 nan 0.000 0.548 277 A N 0.954 123.864 122.820 0.151 0.000 2.289 277 A HA 0.646 4.956 4.320 -0.016 0.000 0.298 277 A C -0.469 177.275 177.584 0.267 0.000 1.208 277 A CA -0.697 51.463 52.037 0.205 0.000 0.845 277 A CB 0.168 19.297 19.000 0.215 0.000 1.125 277 A HN 0.758 nan 8.150 nan 0.000 0.517 278 V N 4.017 124.091 119.914 0.267 0.000 2.483 278 V HA 0.717 4.827 4.120 -0.016 0.000 0.297 278 V C -0.702 175.566 176.094 0.290 0.000 1.027 278 V CA -0.260 62.162 62.300 0.203 0.000 0.855 278 V CB 0.597 32.527 31.823 0.178 0.000 0.995 278 V HN 0.919 nan 8.190 nan 0.000 0.424 279 F N 2.599 122.620 119.950 0.119 0.000 2.711 279 F HA 0.998 5.515 4.527 -0.016 0.000 0.313 279 F C -0.541 175.376 175.800 0.195 0.000 1.141 279 F CA -1.156 56.913 58.000 0.114 0.000 0.941 279 F CB 1.576 40.625 39.000 0.082 0.000 1.349 279 F HN 0.601 nan 8.300 nan 0.000 0.464 280 A N 1.029 124.085 122.820 0.393 0.000 2.435 280 A HA 0.763 5.074 4.320 -0.016 0.000 0.304 280 A C -1.745 176.098 177.584 0.433 0.000 1.064 280 A CA -0.950 51.293 52.037 0.343 0.000 0.727 280 A CB 1.692 20.853 19.000 0.269 0.000 1.284 280 A HN 0.870 nan 8.150 nan 0.000 0.415 281 V N 2.376 122.559 119.914 0.448 0.000 2.406 281 V HA 0.348 4.458 4.120 -0.016 0.000 0.272 281 V C 0.340 176.624 176.094 0.317 0.000 1.043 281 V CA -0.288 62.249 62.300 0.395 0.000 0.915 281 V CB 1.000 33.052 31.823 0.382 0.000 0.988 281 V HN 0.847 nan 8.190 nan 0.000 0.466 282 K N 5.716 126.233 120.400 0.195 0.000 2.206 282 K HA 0.738 5.048 4.320 -0.016 0.000 0.264 282 K C -1.165 175.424 176.600 -0.018 0.000 0.967 282 K CA -0.455 55.774 56.287 -0.096 0.000 0.844 282 K CB 1.316 33.720 32.500 -0.160 0.000 1.099 282 K HN 0.613 nan 8.250 nan 0.000 0.441 283 F N -0.595 119.278 119.950 -0.129 0.000 2.741 283 F HA 0.475 4.993 4.527 -0.016 0.000 0.313 283 F C -1.044 174.915 175.800 0.265 0.000 1.153 283 F CA -1.426 56.580 58.000 0.011 0.000 0.931 283 F CB 0.790 39.765 39.000 -0.043 0.000 1.335 283 F HN 0.264 nan 8.300 nan 0.000 0.460 284 R N 1.656 122.461 120.500 0.509 0.000 2.442 284 R HA 0.202 4.532 4.340 -0.016 0.000 0.291 284 R C -0.374 176.003 176.300 0.128 0.000 1.069 284 R CA -0.657 55.590 56.100 0.246 0.000 1.022 284 R CB 0.887 31.304 30.300 0.196 0.000 0.976 284 R HN 0.669 nan 8.270 nan 0.000 0.443 285 K N 5.042 125.405 120.400 -0.060 0.000 2.383 285 K HA 0.104 4.414 4.320 -0.016 0.000 0.286 285 K C -1.963 174.640 176.600 0.005 0.000 1.051 285 K CA -1.381 54.874 56.287 -0.052 0.000 0.974 285 K CB 0.509 32.944 32.500 -0.108 0.000 0.968 285 K HN 0.258 nan 8.250 nan 0.000 0.475 286 P HA -0.012 nan 4.420 nan 0.000 0.269 286 P C -0.769 176.529 177.300 -0.003 0.000 1.215 286 P CA -0.162 62.954 63.100 0.027 0.000 0.780 286 P CB 0.514 32.236 31.700 0.036 0.000 0.898 287 D N 2.097 122.491 120.400 -0.009 0.000 2.608 287 D HA 0.201 4.831 4.640 -0.016 0.000 0.224 287 D C -0.027 176.269 176.300 -0.006 0.000 1.123 287 D CA -0.050 53.942 54.000 -0.014 0.000 1.030 287 D CB -1.020 39.768 40.800 -0.020 0.000 1.093 287 D HN 0.297 nan 8.370 nan 0.000 0.497 288 I N -1.667 118.902 120.570 -0.001 0.000 3.074 288 I HA 0.522 4.682 4.170 -0.016 0.000 0.310 288 I C 0.108 176.237 176.117 0.020 0.000 1.153 288 I CA -1.413 59.891 61.300 0.007 0.000 0.993 288 I CB 1.710 39.712 38.000 0.002 0.000 1.237 288 I HN -0.160 nan 8.210 nan 0.000 0.443 289 V N -0.123 119.810 119.914 0.032 0.000 2.924 289 V HA 0.197 4.308 4.120 -0.016 0.000 0.305 289 V C 0.735 176.883 176.094 0.090 0.000 1.073 289 V CA 0.248 62.580 62.300 0.053 0.000 1.098 289 V CB 0.740 32.594 31.823 0.051 0.000 1.000 289 V HN 0.871 nan 8.190 nan 0.000 0.484 290 D N 1.647 122.136 120.400 0.148 0.000 2.133 290 D HA -0.167 4.463 4.640 -0.016 0.000 0.195 290 D C 1.589 178.069 176.300 0.301 0.000 0.997 290 D CA 2.154 56.334 54.000 0.299 0.000 0.840 290 D CB -0.172 40.814 40.800 0.309 0.000 0.947 290 D HN 0.846 nan 8.370 nan 0.000 0.452 291 D N -0.615 119.894 120.400 0.182 0.000 2.310 291 D HA -0.094 4.536 4.640 -0.016 0.000 0.212 291 D C 1.681 178.005 176.300 0.040 0.000 0.965 291 D CA 0.487 54.573 54.000 0.143 0.000 0.879 291 D CB -0.076 40.794 40.800 0.117 0.000 0.921 291 D HN 0.108 nan 8.370 nan 0.000 0.510 292 N N -0.102 118.620 118.700 0.037 0.000 2.368 292 N HA -0.046 4.684 4.740 -0.016 0.000 0.178 292 N C 1.621 177.106 175.510 -0.041 0.000 1.021 292 N CA 0.154 53.192 53.050 -0.020 0.000 0.875 292 N CB -0.146 38.338 38.487 -0.005 0.000 1.020 292 N HN 0.080 nan 8.380 nan 0.000 0.433 293 L N 0.235 121.448 121.223 -0.016 0.000 1.994 293 L HA -0.066 4.264 4.340 -0.016 0.000 0.208 293 L C 1.734 178.494 176.870 -0.184 0.000 1.071 293 L CA 1.724 56.500 54.840 -0.107 0.000 0.745 293 L CB -1.043 40.918 42.059 -0.164 0.000 0.892 293 L HN 0.172 nan 8.230 nan 0.000 0.431 294 Y N -0.102 120.197 120.300 -0.001 0.000 2.181 294 Y HA -0.123 4.417 4.550 -0.016 0.000 0.288 294 Y C -0.308 175.557 175.900 -0.057 0.000 1.146 294 Y CA 1.799 59.922 58.100 0.039 0.000 1.164 294 Y CB -1.981 36.645 38.460 0.276 0.000 0.982 294 Y HN 0.305 nan 8.280 nan 0.000 0.515 295 P HA -0.186 nan 4.420 nan 0.000 0.216 295 P C 1.034 178.245 177.300 -0.150 0.000 1.150 295 P CA 1.825 64.739 63.100 -0.311 0.000 0.837 295 P CB -0.036 31.294 31.700 -0.617 0.000 0.786 296 Q N -0.832 118.880 119.800 -0.146 0.000 2.079 296 Q HA -0.061 4.270 4.340 -0.016 0.000 0.200 296 Q C 2.214 178.127 176.000 -0.145 0.000 0.974 296 Q CA 1.054 56.790 55.803 -0.112 0.000 0.840 296 Q CB -0.612 28.075 28.738 -0.085 0.000 0.898 296 Q HN 0.287 nan 8.270 nan 0.000 0.430 297 L N 0.584 121.645 121.223 -0.269 0.000 2.093 297 L HA -0.189 4.141 4.340 -0.016 0.000 0.208 297 L C 2.490 179.035 176.870 -0.542 0.000 1.085 297 L CA 1.141 55.724 54.840 -0.429 0.000 0.755 297 L CB -0.412 41.208 42.059 -0.732 0.000 0.904 297 L HN 0.328 nan 8.230 nan 0.000 0.435 298 E N 0.684 120.591 120.200 -0.488 0.000 2.072 298 E HA -0.275 4.065 4.350 -0.016 0.000 0.191 298 E C 2.366 178.973 176.600 0.012 0.000 0.985 298 E CA 1.144 57.448 56.400 -0.160 0.000 0.801 298 E CB 0.068 29.841 29.700 0.122 0.000 0.750 298 E HN 0.316 nan 8.360 nan 0.000 0.452 299 R N 0.153 120.652 120.500 -0.003 0.000 2.066 299 R HA -0.103 4.227 4.340 -0.016 0.000 0.232 299 R C 2.286 178.634 176.300 0.080 0.000 1.131 299 R CA 1.363 57.490 56.100 0.046 0.000 0.955 299 R CB -0.357 29.954 30.300 0.019 0.000 0.851 299 R HN 0.190 nan 8.270 nan 0.000 0.432 300 A N 0.421 123.272 122.820 0.053 0.000 1.902 300 A HA -0.200 4.111 4.320 -0.016 0.000 0.217 300 A C 2.211 179.926 177.584 0.218 0.000 1.181 300 A CA 2.025 54.124 52.037 0.102 0.000 0.623 300 A CB -0.832 18.196 19.000 0.047 0.000 0.818 300 A HN 0.584 nan 8.150 nan 0.000 0.443 301 S N -0.470 115.367 115.700 0.229 0.000 2.383 301 S HA -0.201 4.259 4.470 -0.016 0.000 0.227 301 S C 2.157 177.009 174.600 0.420 0.000 1.026 301 S CA 1.395 59.833 58.200 0.398 0.000 0.981 301 S CB -0.413 62.981 63.200 0.324 0.000 0.818 301 S HN 0.623 nan 8.310 nan 0.000 0.472 302 R N 0.840 121.503 120.500 0.271 0.000 2.075 302 R HA 0.015 4.345 4.340 -0.016 0.000 0.232 302 R C 2.205 178.662 176.300 0.262 0.000 1.126 302 R CA 1.249 57.492 56.100 0.239 0.000 0.963 302 R CB -0.153 30.234 30.300 0.144 0.000 0.858 302 R HN 0.310 nan 8.270 nan 0.000 0.435 303 K N 0.447 120.979 120.400 0.221 0.000 2.097 303 K HA -0.109 4.201 4.320 -0.016 0.000 0.205 303 K C 2.111 178.788 176.600 0.129 0.000 1.050 303 K CA 1.230 57.636 56.287 0.199 0.000 0.938 303 K CB -0.135 32.507 32.500 0.237 0.000 0.718 303 K HN 0.332 nan 8.250 nan 0.000 0.442 304 I N 0.060 120.728 120.570 0.164 0.000 2.286 304 I HA -0.230 3.931 4.170 -0.016 0.000 0.245 304 I C 2.297 178.417 176.117 0.004 0.000 1.104 304 I CA 0.793 62.066 61.300 -0.045 0.000 1.397 304 I CB -0.280 37.672 38.000 -0.080 0.000 1.072 304 I HN -0.044 nan 8.210 nan 0.000 0.417 305 F N 2.104 122.125 119.950 0.118 0.000 2.065 305 F HA -0.291 4.226 4.527 -0.017 0.000 0.298 305 F C 2.484 178.323 175.800 0.064 0.000 1.112 305 F CA 1.995 60.087 58.000 0.153 0.000 1.212 305 F CB -0.151 38.992 39.000 0.238 0.000 0.975 305 F HN 0.039 nan 8.300 nan 0.000 0.476 306 E N -0.750 119.634 120.200 0.306 0.000 2.153 306 E HA -0.248 4.092 4.350 -0.016 0.000 0.194 306 E C 2.033 178.640 176.600 0.011 0.000 0.988 306 E CA 1.345 57.843 56.400 0.164 0.000 0.811 306 E CB -0.457 29.337 29.700 0.157 0.000 0.746 306 E HN 0.539 nan 8.360 nan 0.000 0.466 307 F N 1.442 121.245 119.950 -0.244 0.000 2.075 307 F HA -0.187 4.330 4.527 -0.017 0.000 0.297 307 F C 1.879 177.555 175.800 -0.207 0.000 1.113 307 F CA 1.350 59.130 58.000 -0.365 0.000 1.218 307 F CB -0.243 38.217 39.000 -0.901 0.000 0.984 307 F HN -0.103 nan 8.300 nan 0.000 0.472 308 L N 0.199 121.241 121.223 -0.301 0.000 2.042 308 L HA -0.222 4.108 4.340 -0.016 0.000 0.210 308 L C 2.490 179.212 176.870 -0.245 0.000 1.076 308 L CA 1.836 56.514 54.840 -0.271 0.000 0.749 308 L CB -0.861 41.080 42.059 -0.195 0.000 0.893 308 L HN 0.227 nan 8.230 nan 0.000 0.432 309 E N 0.760 120.805 120.200 -0.259 0.000 2.051 309 E HA -0.273 4.067 4.350 -0.016 0.000 0.192 309 E C 2.257 178.760 176.600 -0.161 0.000 0.991 309 E CA 1.492 57.786 56.400 -0.178 0.000 0.799 309 E CB -0.128 29.524 29.700 -0.080 0.000 0.748 309 E HN 0.232 nan 8.360 nan 0.000 0.449 310 R N 0.039 120.433 120.500 -0.176 0.000 2.120 310 R HA -0.076 4.254 4.340 -0.016 0.000 0.234 310 R C 1.103 177.261 176.300 -0.237 0.000 1.123 310 R CA 1.429 57.433 56.100 -0.160 0.000 0.975 310 R CB 0.023 30.248 30.300 -0.125 0.000 0.866 310 R HN 0.099 nan 8.270 nan 0.000 0.446 311 E N 0.582 120.556 120.200 -0.377 0.000 2.437 311 E HA 0.008 4.348 4.350 -0.016 0.000 0.189 311 E C -0.491 175.779 176.600 -0.549 0.000 1.054 311 E CA 0.098 56.246 56.400 -0.419 0.000 0.874 311 E CB 0.069 29.481 29.700 -0.480 0.000 1.011 311 E HN 0.427 nan 8.360 nan 0.000 0.474 312 N N -0.772 117.695 118.700 -0.389 0.000 2.776 312 N HA -0.195 4.535 4.740 -0.016 0.000 0.250 312 N C 0.066 175.320 175.510 -0.427 0.000 1.112 312 N CA 0.339 53.177 53.050 -0.354 0.000 0.733 312 N CB -1.589 36.715 38.487 -0.304 0.000 1.097 312 N HN 0.101 nan 8.380 nan 0.000 0.558 313 F N 0.427 120.302 119.950 -0.125 0.000 2.797 313 F HA 0.314 4.831 4.527 -0.017 0.000 0.302 313 F C 1.118 176.870 175.800 -0.079 0.000 1.130 313 F CA 0.242 58.190 58.000 -0.086 0.000 1.387 313 F CB -0.001 38.941 39.000 -0.096 0.000 1.107 313 F HN 0.082 nan 8.300 nan 0.000 0.577 314 M N 0.722 120.326 119.600 0.008 0.000 2.573 314 M HA -0.147 4.323 4.480 -0.016 0.000 0.184 314 M C -2.552 173.735 176.300 -0.023 0.000 0.953 314 M CA -0.227 55.065 55.300 -0.013 0.000 0.592 314 M CB -1.811 30.800 32.600 0.019 0.000 1.151 314 M HN -0.137 nan 8.290 nan 0.000 0.850 315 P HA 0.111 nan 4.420 nan 0.000 0.268 315 P C 0.385 177.667 177.300 -0.030 0.000 1.204 315 P CA 0.077 63.042 63.100 -0.225 0.000 0.768 315 P CB 1.017 32.213 31.700 -0.841 0.000 0.842 316 L N 2.115 123.412 121.223 0.123 0.000 2.185 316 L HA 0.187 4.517 4.340 -0.016 0.000 0.198 316 L C 1.598 178.666 176.870 0.329 0.000 1.079 316 L CA 1.073 56.031 54.840 0.197 0.000 0.780 316 L CB -0.021 42.113 42.059 0.125 0.000 0.955 316 L HN 0.433 nan 8.230 nan 0.000 0.462 317 R N -1.476 119.229 120.500 0.342 0.000 2.716 317 R HA 0.378 4.708 4.340 -0.016 0.000 0.271 317 R C -1.432 175.039 176.300 0.284 0.000 1.028 317 R CA -0.318 55.963 56.100 0.302 0.000 0.883 317 R CB 2.320 32.684 30.300 0.108 0.000 1.250 317 R HN 0.129 nan 8.270 nan 0.000 0.465 318 S N 0.344 116.127 115.700 0.139 0.000 2.599 318 S HA 0.958 5.418 4.470 -0.016 0.000 0.287 318 S C -1.207 173.305 174.600 -0.146 0.000 1.105 318 S CA -0.577 57.592 58.200 -0.051 0.000 0.899 318 S CB 2.458 65.696 63.200 0.065 0.000 1.100 318 S HN 0.770 nan 8.310 nan 0.000 0.482 319 A N 0.700 123.372 122.820 -0.248 0.000 2.588 319 A HA 0.960 5.270 4.320 -0.016 0.000 0.290 319 A C -1.498 176.015 177.584 -0.118 0.000 1.136 319 A CA -0.938 50.957 52.037 -0.237 0.000 0.681 319 A CB 0.977 19.839 19.000 -0.230 0.000 1.282 319 A HN 1.822 nan 8.150 nan 0.000 0.421 320 F N -1.466 118.469 119.950 -0.025 0.000 2.668 320 F HA 0.899 5.417 4.527 -0.015 0.000 0.309 320 F C -0.916 174.943 175.800 0.098 0.000 1.117 320 F CA -1.016 57.006 58.000 0.035 0.000 0.951 320 F CB 1.640 40.682 39.000 0.070 0.000 1.323 320 F HN 0.697 nan 8.300 nan 0.000 0.451 321 K N 1.508 122.145 120.400 0.394 0.000 2.523 321 K HA 0.863 5.174 4.320 -0.016 0.000 0.257 321 K C -2.122 174.667 176.600 0.315 0.000 0.932 321 K CA -0.521 55.954 56.287 0.314 0.000 0.812 321 K CB 2.307 34.916 32.500 0.182 0.000 1.326 321 K HN 1.263 nan 8.250 nan 0.000 0.433 322 A N 2.478 125.459 122.820 0.268 0.000 2.330 322 A HA 0.612 4.922 4.320 -0.016 0.000 0.313 322 A C -0.352 177.346 177.584 0.190 0.000 1.124 322 A CA -0.383 51.746 52.037 0.154 0.000 0.774 322 A CB 0.930 19.943 19.000 0.021 0.000 1.198 322 A HN 0.897 nan 8.150 nan 0.000 0.465 323 S N 1.695 117.515 115.700 0.201 0.000 2.590 323 S HA 0.363 4.823 4.470 -0.016 0.000 0.282 323 S C 0.705 175.357 174.600 0.087 0.000 1.136 323 S CA 0.145 58.448 58.200 0.172 0.000 1.030 323 S CB 0.317 63.667 63.200 0.250 0.000 1.195 323 S HN 0.641 nan 8.310 nan 0.000 0.506 324 E N 0.232 120.467 120.200 0.058 0.000 2.107 324 E HA -0.077 4.263 4.350 -0.016 0.000 0.191 324 E C 1.901 178.451 176.600 -0.082 0.000 0.982 324 E CA 1.190 57.590 56.400 -0.001 0.000 0.809 324 E CB -0.043 29.658 29.700 0.001 0.000 0.756 324 E HN 0.793 nan 8.360 nan 0.000 0.459 325 E N -0.927 119.185 120.200 -0.147 0.000 2.244 325 E HA 0.073 4.413 4.350 -0.016 0.000 0.196 325 E C -0.262 175.961 176.600 -0.629 0.000 0.939 325 E CA 0.085 56.216 56.400 -0.448 0.000 0.884 325 E CB 0.504 29.818 29.700 -0.644 0.000 0.850 325 E HN -0.024 nan 8.360 nan 0.000 0.481 326 F N -0.316 119.584 119.950 -0.083 0.000 2.593 326 F HA 0.438 4.954 4.527 -0.017 0.000 0.320 326 F C -0.385 175.151 175.800 -0.440 0.000 1.060 326 F CA -1.269 56.557 58.000 -0.290 0.000 0.940 326 F CB 1.604 40.389 39.000 -0.358 0.000 1.268 326 F HN -0.087 nan 8.300 nan 0.000 0.475 327 C N 0.836 119.766 119.300 -0.617 0.000 2.470 327 C HA 0.707 5.157 4.460 -0.016 0.000 0.341 327 C C -1.247 173.142 174.990 -1.001 0.000 1.190 327 C CA -1.146 57.436 59.018 -0.726 0.000 1.904 327 C CB 1.035 28.227 27.740 -0.914 0.000 2.354 327 C HN 0.644 nan 8.230 nan 0.000 0.509 328 Y N 0.890 121.078 120.300 -0.186 0.000 2.421 328 Y HA 0.639 5.180 4.550 -0.016 0.000 0.339 328 Y C -0.323 175.636 175.900 0.098 0.000 0.996 328 Y CA -0.760 57.329 58.100 -0.019 0.000 1.046 328 Y CB 0.827 39.293 38.460 0.011 0.000 1.226 328 Y HN 0.365 nan 8.280 nan 0.000 0.445 329 L N 5.179 126.586 121.223 0.306 0.000 2.305 329 L HA 0.625 4.955 4.340 -0.016 0.000 0.284 329 L C -0.923 175.920 176.870 -0.045 0.000 1.013 329 L CA -0.624 54.335 54.840 0.199 0.000 0.819 329 L CB 1.158 43.456 42.059 0.400 0.000 1.227 329 L HN 0.480 nan 8.230 nan 0.000 0.417 330 L N 3.325 124.308 121.223 -0.399 0.000 2.334 330 L HA 0.657 4.987 4.340 -0.016 0.000 0.276 330 L C -0.973 175.283 176.870 -1.023 0.000 1.014 330 L CA -0.404 54.158 54.840 -0.463 0.000 0.815 330 L CB 1.517 43.448 42.059 -0.213 0.000 1.268 330 L HN 0.330 nan 8.230 nan 0.000 0.428 331 F N 0.169 119.926 119.950 -0.322 0.000 2.578 331 F HA 0.488 5.006 4.527 -0.016 0.000 0.311 331 F C -0.214 175.355 175.800 -0.386 0.000 1.094 331 F CA -0.678 57.081 58.000 -0.402 0.000 0.923 331 F CB 2.118 40.690 39.000 -0.712 0.000 1.230 331 F HN 0.392 nan 8.300 nan 0.000 0.450 332 E N 1.959 122.159 120.200 -0.001 0.000 2.234 332 E HA 0.685 5.025 4.350 -0.016 0.000 0.266 332 E C -1.802 174.853 176.600 0.092 0.000 0.877 332 E CA -0.420 56.006 56.400 0.043 0.000 0.758 332 E CB 1.646 31.379 29.700 0.055 0.000 1.170 332 E HN 0.760 nan 8.360 nan 0.000 0.415 333 C N 3.155 122.531 119.300 0.127 0.000 2.707 333 C HA 0.270 4.721 4.460 -0.016 0.000 0.313 333 C C 1.151 176.216 174.990 0.124 0.000 1.209 333 C CA -0.509 58.587 59.018 0.129 0.000 1.635 333 C CB 1.776 29.627 27.740 0.184 0.000 2.206 333 C HN 0.898 nan 8.230 nan 0.000 0.485 334 Q N 0.577 120.441 119.800 0.106 0.000 2.311 334 Q HA 0.130 4.460 4.340 -0.016 0.000 0.203 334 Q C -0.029 176.035 176.000 0.106 0.000 0.954 334 Q CA 0.890 56.748 55.803 0.092 0.000 0.885 334 Q CB 0.217 28.997 28.738 0.069 0.000 0.963 334 Q HN 0.534 nan 8.270 nan 0.000 0.471 335 I N 0.844 121.503 120.570 0.149 0.000 2.362 335 I HA 0.125 4.285 4.170 -0.016 0.000 0.289 335 I C 0.535 176.777 176.117 0.208 0.000 0.994 335 I CA -0.049 61.357 61.300 0.178 0.000 1.158 335 I CB 1.620 39.747 38.000 0.212 0.000 1.315 335 I HN 0.012 nan 8.210 nan 0.000 0.451 336 K N 3.411 123.900 120.400 0.148 0.000 2.284 336 K HA 0.102 4.412 4.320 -0.016 0.000 0.198 336 K C 0.321 176.993 176.600 0.120 0.000 1.048 336 K CA 0.524 56.877 56.287 0.111 0.000 0.987 336 K CB 0.755 33.304 32.500 0.082 0.000 0.800 336 K HN 0.566 nan 8.250 nan 0.000 0.486 337 E N 0.699 120.992 120.200 0.156 0.000 2.321 337 E HA 0.341 4.681 4.350 -0.016 0.000 0.281 337 E C -1.861 174.837 176.600 0.163 0.000 0.910 337 E CA -0.474 56.024 56.400 0.163 0.000 0.770 337 E CB 1.646 31.406 29.700 0.100 0.000 1.225 337 E HN 0.020 nan 8.360 nan 0.000 0.417 338 I N 2.687 123.370 120.570 0.188 0.000 2.797 338 I HA 0.465 4.626 4.170 -0.016 0.000 0.307 338 I C -0.200 175.964 176.117 0.079 0.000 1.033 338 I CA -0.663 60.689 61.300 0.086 0.000 1.071 338 I CB 1.757 39.744 38.000 -0.021 0.000 1.255 338 I HN 0.759 nan 8.210 nan 0.000 0.445 339 S N 4.617 120.344 115.700 0.045 0.000 2.573 339 S HA 0.119 4.579 4.470 -0.016 0.000 0.277 339 S C 0.986 175.629 174.600 0.072 0.000 1.346 339 S CA -0.275 57.952 58.200 0.046 0.000 1.034 339 S CB 1.250 64.463 63.200 0.021 0.000 0.879 339 S HN 0.803 nan 8.310 nan 0.000 0.528 340 R N 1.216 121.760 120.500 0.074 0.000 2.081 340 R HA 0.009 4.339 4.340 -0.016 0.000 0.235 340 R C 0.823 177.213 176.300 0.150 0.000 1.131 340 R CA 1.230 57.389 56.100 0.099 0.000 0.960 340 R CB -0.642 29.710 30.300 0.087 0.000 0.856 340 R HN 0.629 nan 8.270 nan 0.000 0.436 341 V N 1.210 121.190 119.914 0.110 0.000 2.649 341 V HA 0.383 4.493 4.120 -0.016 0.000 0.292 341 V C -0.542 175.696 176.094 0.240 0.000 1.055 341 V CA -0.257 62.120 62.300 0.127 0.000 1.023 341 V CB 0.790 32.578 31.823 -0.058 0.000 0.992 341 V HN 0.272 nan 8.190 nan 0.000 0.480 342 F N 4.933 124.968 119.950 0.141 0.000 2.692 342 F HA 0.686 5.204 4.527 -0.016 0.000 0.320 342 F C -0.642 175.327 175.800 0.282 0.000 1.123 342 F CA -1.394 56.701 58.000 0.159 0.000 0.961 342 F CB 1.498 40.545 39.000 0.078 0.000 1.383 342 F HN 0.532 nan 8.300 nan 0.000 0.483 343 R N 2.562 123.232 120.500 0.284 0.000 2.295 343 R HA 0.574 4.904 4.340 -0.016 0.000 0.324 343 R C -1.313 175.185 176.300 0.331 0.000 0.968 343 R CA -0.678 55.548 56.100 0.211 0.000 0.837 343 R CB 1.284 31.714 30.300 0.218 0.000 1.133 343 R HN 0.921 nan 8.270 nan 0.000 0.450 344 R N 4.551 125.159 120.500 0.179 0.000 2.346 344 R HA 0.258 4.588 4.340 -0.016 0.000 0.311 344 R C -0.514 175.944 176.300 0.262 0.000 0.983 344 R CA -0.465 55.807 56.100 0.288 0.000 0.880 344 R CB 1.179 31.568 30.300 0.148 0.000 1.100 344 R HN 0.734 nan 8.270 nan 0.000 0.453 345 M N 3.726 123.336 119.600 0.017 0.000 2.185 345 M HA 0.374 4.844 4.480 -0.016 0.000 0.357 345 M C -0.130 175.775 176.300 -0.659 0.000 1.260 345 M CA 0.179 55.078 55.300 -0.667 0.000 1.124 345 M CB 0.949 33.175 32.600 -0.623 0.000 1.600 345 M HN 0.875 nan 8.290 nan 0.000 0.467 346 G N 4.503 112.620 108.800 -1.137 0.000 2.938 346 G HA2 0.763 4.713 3.960 -0.016 0.000 0.258 346 G HA3 0.763 4.713 3.960 -0.016 0.000 0.258 346 G C -3.035 171.345 174.900 -0.867 0.000 1.356 346 G CA -1.008 43.165 45.100 -1.545 0.000 1.052 346 G HN 0.474 nan 8.290 nan 0.000 0.550 347 P HA 0.207 nan 4.420 nan 0.000 0.278 347 P C -0.656 176.552 177.300 -0.153 0.000 1.258 347 P CA -0.461 62.444 63.100 -0.325 0.000 0.811 347 P CB 0.814 32.373 31.700 -0.235 0.000 1.063 348 Q N 0.385 120.113 119.800 -0.120 0.000 2.432 348 Q HA 0.027 4.357 4.340 -0.016 0.000 0.264 348 Q C 1.166 177.186 176.000 0.033 0.000 1.035 348 Q CA 0.175 55.942 55.803 -0.061 0.000 0.908 348 Q CB 0.037 28.690 28.738 -0.141 0.000 1.280 348 Q HN 0.554 nan 8.270 nan 0.000 0.455 349 F N 0.864 120.843 119.950 0.049 0.000 2.216 349 F HA -0.119 4.398 4.527 -0.017 0.000 0.300 349 F C 1.306 177.175 175.800 0.114 0.000 1.085 349 F CA 1.218 59.300 58.000 0.137 0.000 1.326 349 F CB -0.154 38.854 39.000 0.013 0.000 1.027 349 F HN 0.481 nan 8.300 nan 0.000 0.497 350 E N 0.256 120.003 120.200 -0.756 0.000 2.204 350 E HA -0.168 4.172 4.350 -0.016 0.000 0.195 350 E C 0.430 176.923 176.600 -0.180 0.000 0.990 350 E CA 1.207 57.288 56.400 -0.532 0.000 0.821 350 E CB -0.381 28.971 29.700 -0.580 0.000 0.750 350 E HN 0.366 nan 8.360 nan 0.000 0.477 351 D N 0.379 120.704 120.400 -0.124 0.000 2.494 351 D HA -0.010 4.620 4.640 -0.016 0.000 0.217 351 D C 0.625 176.903 176.300 -0.036 0.000 1.153 351 D CA 0.036 53.987 54.000 -0.081 0.000 0.954 351 D CB 0.329 41.073 40.800 -0.093 0.000 1.034 351 D HN 0.093 nan 8.370 nan 0.000 0.518 352 E N 3.062 123.251 120.200 -0.019 0.000 2.077 352 E HA -0.230 4.110 4.350 -0.016 0.000 0.193 352 E C 1.775 178.362 176.600 -0.022 0.000 0.989 352 E CA 0.684 57.085 56.400 0.001 0.000 0.800 352 E CB 0.250 29.957 29.700 0.013 0.000 0.746 352 E HN 0.372 nan 8.360 nan 0.000 0.452 353 R N 0.226 120.708 120.500 -0.029 0.000 2.081 353 R HA -0.109 4.221 4.340 -0.016 0.000 0.235 353 R C 2.042 178.317 176.300 -0.042 0.000 1.131 353 R CA 1.786 57.866 56.100 -0.032 0.000 0.960 353 R CB -0.046 30.236 30.300 -0.029 0.000 0.856 353 R HN 0.185 nan 8.270 nan 0.000 0.436 354 N N -0.125 118.544 118.700 -0.050 0.000 2.270 354 N HA -0.104 4.626 4.740 -0.016 0.000 0.181 354 N C 1.758 177.224 175.510 -0.072 0.000 1.016 354 N CA 1.129 54.144 53.050 -0.058 0.000 0.870 354 N CB -0.026 38.417 38.487 -0.074 0.000 0.979 354 N HN 0.067 nan 8.380 nan 0.000 0.431 355 V N 1.815 121.669 119.914 -0.100 0.000 2.332 355 V HA -0.244 3.866 4.120 -0.016 0.000 0.248 355 V C 2.499 178.486 176.094 -0.178 0.000 1.055 355 V CA 1.595 63.780 62.300 -0.192 0.000 1.038 355 V CB -0.441 31.273 31.823 -0.182 0.000 0.651 355 V HN 0.324 nan 8.190 nan 0.000 0.450 356 K N 0.157 120.489 120.400 -0.113 0.000 2.057 356 K HA -0.209 4.101 4.320 -0.016 0.000 0.207 356 K C 2.210 178.761 176.600 -0.082 0.000 1.049 356 K CA 1.569 57.797 56.287 -0.100 0.000 0.931 356 K CB -0.126 32.337 32.500 -0.062 0.000 0.714 356 K HN 0.399 nan 8.250 nan 0.000 0.440 357 K N -0.394 119.976 120.400 -0.049 0.000 2.097 357 K HA -0.150 4.160 4.320 -0.016 0.000 0.205 357 K C 2.028 178.619 176.600 -0.015 0.000 1.050 357 K CA 1.383 57.653 56.287 -0.029 0.000 0.938 357 K CB -0.240 32.255 32.500 -0.009 0.000 0.718 357 K HN 0.146 nan 8.250 nan 0.000 0.442 358 F N 1.639 121.483 119.950 -0.177 0.000 2.186 358 F HA -0.088 4.429 4.527 -0.017 0.000 0.299 358 F C 1.616 177.288 175.800 -0.214 0.000 1.090 358 F CA 1.198 59.082 58.000 -0.195 0.000 1.307 358 F CB 0.019 38.873 39.000 -0.244 0.000 1.019 358 F HN -0.121 nan 8.300 nan 0.000 0.489 359 L N -0.930 120.155 121.223 -0.230 0.000 2.554 359 L HA -0.022 4.308 4.340 -0.016 0.000 0.226 359 L C 2.104 178.846 176.870 -0.214 0.000 1.137 359 L CA 0.341 55.000 54.840 -0.303 0.000 0.863 359 L CB -0.547 41.315 42.059 -0.328 0.000 0.985 359 L HN 0.011 nan 8.230 nan 0.000 0.451 360 S N -0.693 114.906 115.700 -0.168 0.000 2.428 360 S HA 0.037 4.498 4.470 -0.016 0.000 0.230 360 S C 0.977 175.503 174.600 -0.122 0.000 1.014 360 S CA 0.384 58.512 58.200 -0.120 0.000 0.957 360 S CB -0.060 63.088 63.200 -0.087 0.000 0.784 360 S HN 0.341 nan 8.310 nan 0.000 0.499 361 R N 2.629 123.032 120.500 -0.162 0.000 2.537 361 R HA 0.134 4.464 4.340 -0.016 0.000 0.280 361 R C -0.140 176.081 176.300 -0.131 0.000 1.058 361 R CA -0.166 55.849 56.100 -0.143 0.000 1.057 361 R CB 0.046 30.238 30.300 -0.179 0.000 0.973 361 R HN 0.180 nan 8.270 nan 0.000 0.438 362 N N 1.927 120.572 118.700 -0.092 0.000 2.470 362 N HA 0.058 4.788 4.740 -0.016 0.000 0.268 362 N C -0.875 174.588 175.510 -0.078 0.000 1.136 362 N CA 0.135 53.138 53.050 -0.079 0.000 0.961 362 N CB 0.697 39.148 38.487 -0.060 0.000 1.067 362 N HN 0.380 nan 8.380 nan 0.000 0.468 363 R N 1.952 122.407 120.500 -0.076 0.000 2.836 363 R HA 0.558 4.888 4.340 -0.016 0.000 0.269 363 R C 0.194 176.439 176.300 -0.090 0.000 1.010 363 R CA -0.828 55.237 56.100 -0.059 0.000 0.930 363 R CB 1.096 31.376 30.300 -0.034 0.000 1.218 363 R HN 0.532 nan 8.270 nan 0.000 0.473 364 A N 0.959 123.692 122.820 -0.145 0.000 2.014 364 A HA 0.114 4.424 4.320 -0.016 0.000 0.218 364 A C 0.034 177.227 177.584 -0.652 0.000 1.163 364 A CA 1.195 52.978 52.037 -0.424 0.000 0.652 364 A CB -0.088 18.561 19.000 -0.586 0.000 0.808 364 A HN 0.386 nan 8.150 nan 0.000 0.449 365 F N -1.263 118.733 119.950 0.077 0.000 2.579 365 F HA 0.526 5.044 4.527 -0.016 0.000 0.324 365 F C 0.484 176.391 175.800 0.179 0.000 1.058 365 F CA -1.050 57.034 58.000 0.140 0.000 0.944 365 F CB 1.300 40.419 39.000 0.199 0.000 1.245 365 F HN -0.139 nan 8.300 nan 0.000 0.477 366 R N 1.715 122.456 120.500 0.402 0.000 2.389 366 R HA 0.342 4.672 4.340 -0.016 0.000 0.295 366 R C -2.360 174.173 176.300 0.389 0.000 1.075 366 R CA -1.467 54.819 56.100 0.310 0.000 1.005 366 R CB 0.161 30.624 30.300 0.272 0.000 0.987 366 R HN 0.251 nan 8.270 nan 0.000 0.452 367 P HA 0.045 nan 4.420 nan 0.000 0.271 367 P C -0.980 176.654 177.300 0.557 0.000 1.244 367 P CA -0.046 63.266 63.100 0.352 0.000 0.793 367 P CB 0.413 32.270 31.700 0.263 0.000 0.984 368 F N -2.223 117.946 119.950 0.365 0.000 2.645 368 F HA 0.658 5.175 4.527 -0.017 0.000 0.310 368 F C -1.251 174.521 175.800 -0.047 0.000 1.102 368 F CA -1.395 56.688 58.000 0.137 0.000 0.952 368 F CB 0.759 39.783 39.000 0.041 0.000 1.326 368 F HN 0.005 nan 8.300 nan 0.000 0.456 369 I N 1.649 122.084 120.570 -0.225 0.000 2.385 369 I HA 0.415 4.575 4.170 -0.016 0.000 0.294 369 I C -0.648 175.476 176.117 0.012 0.000 0.988 369 I CA -0.308 60.755 61.300 -0.394 0.000 1.265 369 I CB 1.709 39.307 38.000 -0.670 0.000 1.388 369 I HN 0.766 nan 8.210 nan 0.000 0.480 370 E N 6.450 126.707 120.200 0.094 0.000 2.291 370 E HA 0.208 4.548 4.350 -0.016 0.000 0.276 370 E C -0.849 175.837 176.600 0.143 0.000 0.896 370 E CA -0.606 55.878 56.400 0.139 0.000 0.774 370 E CB 1.022 30.808 29.700 0.143 0.000 1.227 370 E HN 0.614 nan 8.360 nan 0.000 0.413 371 N N 3.056 121.798 118.700 0.070 0.000 2.708 371 N HA -0.262 4.469 4.740 -0.016 0.000 0.251 371 N C 0.610 176.172 175.510 0.087 0.000 1.017 371 N CA 1.606 54.699 53.050 0.071 0.000 0.742 371 N CB -1.102 37.438 38.487 0.090 0.000 0.943 371 N HN 0.998 nan 8.380 nan 0.000 0.539 372 G N -0.862 107.969 108.800 0.051 0.000 2.179 372 G HA2 -0.356 3.594 3.960 -0.016 0.000 0.260 372 G HA3 -0.356 3.594 3.960 -0.016 0.000 0.260 372 G C 0.070 175.051 174.900 0.136 0.000 0.977 372 G CA 0.745 45.925 45.100 0.134 0.000 0.641 372 G HN 0.733 nan 8.290 nan 0.000 0.533 373 R N -0.983 119.535 120.500 0.029 0.000 2.750 373 R HA 0.579 4.909 4.340 -0.016 0.000 0.281 373 R C -0.689 175.483 176.300 -0.214 0.000 0.972 373 R CA -1.075 54.977 56.100 -0.081 0.000 0.912 373 R CB 0.981 31.215 30.300 -0.110 0.000 1.187 373 R HN 0.118 nan 8.270 nan 0.000 0.464 374 W N 2.686 123.787 121.300 -0.332 0.000 2.261 374 W HA 0.299 4.949 4.660 -0.017 0.000 0.323 374 W C -0.639 175.438 176.519 -0.738 0.000 1.243 374 W CA 0.199 57.323 57.345 -0.369 0.000 1.210 374 W CB 0.667 29.950 29.460 -0.294 0.000 1.149 374 W HN 0.413 nan 8.180 nan 0.000 0.562 375 W N 1.534 122.692 121.300 -0.238 0.000 3.033 375 W HA 0.682 5.332 4.660 -0.016 0.000 0.336 375 W C -0.610 175.729 176.519 -0.300 0.000 1.173 375 W CA -1.076 56.021 57.345 -0.414 0.000 1.185 375 W CB 1.329 30.223 29.460 -0.942 0.000 1.425 375 W HN 0.407 nan 8.180 nan 0.000 0.536 376 A N 1.651 124.554 122.820 0.140 0.000 2.435 376 A HA 0.827 5.137 4.320 -0.016 0.000 0.304 376 A C -1.729 175.797 177.584 -0.096 0.000 1.064 376 A CA -0.751 51.273 52.037 -0.020 0.000 0.727 376 A CB 0.628 19.542 19.000 -0.143 0.000 1.284 376 A HN 0.408 nan 8.150 nan 0.000 0.415 377 F N 1.429 121.476 119.950 0.162 0.000 2.467 377 F HA 0.440 4.957 4.527 -0.017 0.000 0.362 377 F C 0.957 176.695 175.800 -0.102 0.000 1.090 377 F CA 0.595 58.613 58.000 0.030 0.000 1.202 377 F CB 0.706 39.766 39.000 0.100 0.000 1.113 377 F HN 0.627 nan 8.300 nan 0.000 0.541 378 E N 1.973 122.041 120.200 -0.221 0.000 2.445 378 E HA 0.545 4.886 4.350 -0.016 0.000 0.273 378 E C -1.049 175.467 176.600 -0.140 0.000 0.961 378 E CA -1.216 55.022 56.400 -0.269 0.000 0.807 378 E CB 2.058 31.498 29.700 -0.434 0.000 1.362 378 E HN 0.258 nan 8.360 nan 0.000 0.453 379 M N 1.379 121.064 119.600 0.141 0.000 2.268 379 M HA 0.400 4.871 4.480 -0.016 0.000 0.344 379 M C -0.116 176.402 176.300 0.363 0.000 1.106 379 M CA -0.399 55.053 55.300 0.254 0.000 1.010 379 M CB 1.082 33.774 32.600 0.154 0.000 1.649 379 M HN 0.361 nan 8.290 nan 0.000 0.443 380 R N 1.357 122.022 120.500 0.275 0.000 2.738 380 R HA 0.131 4.461 4.340 -0.016 0.000 0.268 380 R C 0.686 176.912 176.300 -0.124 0.000 1.062 380 R CA 0.037 56.099 56.100 -0.063 0.000 1.158 380 R CB 0.966 31.162 30.300 -0.173 0.000 1.046 380 R HN 0.567 nan 8.270 nan 0.000 0.493 381 K N 1.221 121.420 120.400 -0.335 0.000 2.374 381 K HA 0.118 4.428 4.320 -0.016 0.000 0.196 381 K C -0.600 175.973 176.600 -0.045 0.000 1.023 381 K CA 0.298 56.494 56.287 -0.152 0.000 1.103 381 K CB 0.318 32.779 32.500 -0.066 0.000 0.848 381 K HN 0.339 nan 8.250 nan 0.000 0.528 382 F N -2.335 117.690 119.950 0.125 0.000 2.654 382 F HA 0.310 4.828 4.527 -0.016 0.000 0.308 382 F C 0.373 176.274 175.800 0.169 0.000 1.108 382 F CA -1.234 56.845 58.000 0.132 0.000 0.957 382 F CB 0.937 40.025 39.000 0.146 0.000 1.309 382 F HN -0.165 nan 8.300 nan 0.000 0.446 383 T N -2.969 111.829 114.554 0.406 0.000 3.058 383 T HA 0.323 4.663 4.350 -0.016 0.000 0.278 383 T C 0.174 175.096 174.700 0.370 0.000 0.974 383 T CA 0.532 62.841 62.100 0.349 0.000 0.893 383 T CB -0.363 68.620 68.868 0.193 0.000 1.138 383 T HN 1.032 nan 8.240 nan 0.000 0.529 384 T N -0.674 114.017 114.554 0.228 0.000 2.907 384 T HA 0.589 4.929 4.350 -0.016 0.000 0.292 384 T C -2.347 171.986 174.700 -0.611 0.000 1.043 384 T CA -1.918 60.143 62.100 -0.066 0.000 1.003 384 T CB 2.447 71.252 68.868 -0.104 0.000 1.084 384 T HN -0.274 nan 8.240 nan 0.000 0.483 385 P HA -0.048 nan 4.420 nan 0.000 0.217 385 P C 0.996 177.707 177.300 -0.982 0.000 1.150 385 P CA 1.148 63.412 63.100 -1.392 0.000 0.832 385 P CB 0.173 31.377 31.700 -0.826 0.000 0.787 386 E N 0.613 120.215 120.200 -0.995 0.000 2.058 386 E HA -0.202 4.138 4.350 -0.016 0.000 0.194 386 E C 2.082 178.408 176.600 -0.458 0.000 0.997 386 E CA 1.417 57.288 56.400 -0.882 0.000 0.801 386 E CB -0.742 28.571 29.700 -0.645 0.000 0.746 386 E HN 0.447 nan 8.360 nan 0.000 0.450 387 E N -0.098 119.904 120.200 -0.331 0.000 2.106 387 E HA -0.120 4.220 4.350 -0.016 0.000 0.192 387 E C 2.239 178.666 176.600 -0.288 0.000 0.984 387 E CA 0.893 57.196 56.400 -0.160 0.000 0.806 387 E CB -0.281 29.430 29.700 0.018 0.000 0.750 387 E HN 0.384 nan 8.360 nan 0.000 0.458 388 G N 0.960 109.393 108.800 -0.612 0.000 2.421 388 G HA2 -0.251 3.699 3.960 -0.016 0.000 0.216 388 G HA3 -0.251 3.699 3.960 -0.016 0.000 0.216 388 G C 1.743 176.412 174.900 -0.386 0.000 1.171 388 G CA 0.867 45.380 45.100 -0.977 0.000 0.775 388 G HN 0.134 nan 8.290 nan 0.000 0.543 389 V N 0.773 120.520 119.914 -0.279 0.000 2.427 389 V HA -0.137 3.973 4.120 -0.016 0.000 0.248 389 V C 2.744 178.733 176.094 -0.175 0.000 1.051 389 V CA 1.990 64.154 62.300 -0.225 0.000 1.048 389 V CB -0.506 31.243 31.823 -0.123 0.000 0.666 389 V HN 0.415 nan 8.190 nan 0.000 0.456 390 R N 0.154 120.606 120.500 -0.080 0.000 2.096 390 R HA -0.229 4.101 4.340 -0.016 0.000 0.240 390 R C 2.616 178.959 176.300 0.071 0.000 1.139 390 R CA 2.137 58.311 56.100 0.123 0.000 0.952 390 R CB -0.488 29.877 30.300 0.108 0.000 0.854 390 R HN 0.483 nan 8.270 nan 0.000 0.436 391 S N -0.707 114.981 115.700 -0.020 0.000 2.355 391 S HA -0.198 4.262 4.470 -0.016 0.000 0.222 391 S C 1.807 176.345 174.600 -0.103 0.000 1.031 391 S CA 1.198 59.403 58.200 0.009 0.000 0.993 391 S CB -0.486 62.796 63.200 0.137 0.000 0.859 391 S HN 0.561 nan 8.310 nan 0.000 0.453 392 Y N 2.052 122.106 120.300 -0.410 0.000 2.145 392 Y HA -0.002 4.538 4.550 -0.016 0.000 0.286 392 Y C 2.463 178.133 175.900 -0.383 0.000 1.145 392 Y CA 1.370 59.151 58.100 -0.531 0.000 1.148 392 Y CB -0.967 36.757 38.460 -1.227 0.000 0.981 392 Y HN 0.314 nan 8.280 nan 0.000 0.507 393 A N -1.134 121.438 122.820 -0.414 0.000 1.972 393 A HA -0.145 4.165 4.320 -0.016 0.000 0.219 393 A C 2.366 179.712 177.584 -0.397 0.000 1.169 393 A CA 1.889 53.581 52.037 -0.577 0.000 0.635 393 A CB -0.948 17.417 19.000 -1.059 0.000 0.810 393 A HN 0.478 nan 8.150 nan 0.000 0.446 394 S N -0.942 114.653 115.700 -0.175 0.000 2.406 394 S HA -0.061 4.399 4.470 -0.016 0.000 0.228 394 S C 1.812 176.400 174.600 -0.022 0.000 1.020 394 S CA 1.671 59.911 58.200 0.066 0.000 0.965 394 S CB -0.132 63.151 63.200 0.137 0.000 0.798 394 S HN 0.677 nan 8.310 nan 0.000 0.488 395 T N -0.005 114.353 114.554 -0.327 0.000 3.034 395 T HA 0.111 4.451 4.350 -0.016 0.000 0.248 395 T C 0.646 174.672 174.700 -1.124 0.000 1.040 395 T CA 0.370 62.102 62.100 -0.613 0.000 1.107 395 T CB 0.027 68.484 68.868 -0.685 0.000 0.932 395 T HN 0.379 nan 8.240 nan 0.000 0.474 396 H N 0.795 119.362 119.070 -0.839 0.000 2.469 396 H HA 0.144 4.690 4.556 -0.016 0.000 0.286 396 H C 1.453 176.227 175.328 -0.923 0.000 1.106 396 H CA -0.626 54.784 56.048 -1.063 0.000 1.055 396 H CB -0.370 28.788 29.762 -1.007 0.000 1.618 396 H HN 0.595 nan 8.280 nan 0.000 0.559 397 W N 1.691 122.607 121.300 -0.640 0.000 2.341 397 W HA -0.188 4.461 4.660 -0.017 0.000 0.283 397 W C 1.272 177.645 176.519 -0.243 0.000 1.215 397 W CA 1.141 58.232 57.345 -0.423 0.000 1.211 397 W CB -1.157 28.086 29.460 -0.363 0.000 1.131 397 W HN 0.421 nan 8.180 nan 0.000 0.552 398 H N -0.515 118.173 119.070 -0.637 0.000 2.545 398 H HA -0.004 4.542 4.556 -0.017 0.000 0.282 398 H C 1.324 176.535 175.328 -0.195 0.000 1.020 398 H CA 1.273 57.038 56.048 -0.471 0.000 1.243 398 H CB -0.683 28.595 29.762 -0.806 0.000 1.377 398 H HN 0.057 nan 8.280 nan 0.000 0.581 399 T N 0.884 115.507 114.554 0.115 0.000 3.069 399 T HA 0.226 4.566 4.350 -0.016 0.000 0.252 399 T C 1.095 175.824 174.700 0.049 0.000 1.053 399 T CA -0.322 61.819 62.100 0.068 0.000 0.964 399 T CB -0.009 68.909 68.868 0.084 0.000 1.005 399 T HN 0.298 nan 8.240 nan 0.000 0.532 400 L N 1.540 122.783 121.223 0.033 0.000 2.783 400 L HA 0.445 4.775 4.340 -0.016 0.000 0.236 400 L C 0.971 177.839 176.870 -0.002 0.000 1.225 400 L CA -0.403 54.446 54.840 0.014 0.000 1.026 400 L CB -0.471 41.565 42.059 -0.038 0.000 1.314 400 L HN 0.340 nan 8.230 nan 0.000 0.489 401 G N 0.652 109.461 108.800 0.014 0.000 2.719 401 G HA2 -0.225 3.725 3.960 -0.016 0.000 0.686 401 G HA3 -0.225 3.725 3.960 -0.016 0.000 0.686 401 G C 0.218 175.132 174.900 0.022 0.000 1.201 401 G CA -0.056 45.045 45.100 0.001 0.000 0.768 401 G HN 0.244 nan 8.290 nan 0.000 0.629 402 K N 0.705 121.116 120.400 0.019 0.000 2.001 402 K HA -0.195 4.115 4.320 -0.016 0.000 0.214 402 K C 2.253 178.872 176.600 0.031 0.000 1.050 402 K CA 2.595 58.904 56.287 0.037 0.000 0.934 402 K CB -0.204 32.306 32.500 0.016 0.000 0.718 402 K HN 0.590 nan 8.250 nan 0.000 0.443 403 N N -0.578 118.124 118.700 0.004 0.000 2.305 403 N HA -0.043 4.687 4.740 -0.016 0.000 0.179 403 N C 1.667 177.167 175.510 -0.017 0.000 1.019 403 N CA 0.714 53.762 53.050 -0.004 0.000 0.869 403 N CB 0.086 38.571 38.487 -0.004 0.000 1.000 403 N HN -0.094 nan 8.380 nan 0.000 0.431 404 V N 0.979 120.878 119.914 -0.026 0.000 2.287 404 V HA -0.210 3.900 4.120 -0.016 0.000 0.248 404 V C 2.382 178.342 176.094 -0.222 0.000 1.053 404 V CA 2.264 64.510 62.300 -0.092 0.000 1.027 404 V CB -1.262 30.515 31.823 -0.076 0.000 0.646 404 V HN 0.473 nan 8.190 nan 0.000 0.447 405 G N -0.711 108.031 108.800 -0.095 0.000 2.446 405 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.217 405 G HA3 -0.246 3.704 3.960 -0.016 0.000 0.217 405 G C 1.441 176.304 174.900 -0.062 0.000 1.168 405 G CA 0.921 46.023 45.100 0.004 0.000 0.771 405 G HN 0.592 nan 8.290 nan 0.000 0.551 406 E N 0.200 120.356 120.200 -0.075 0.000 2.153 406 E HA -0.101 4.239 4.350 -0.016 0.000 0.194 406 E C 2.655 179.112 176.600 -0.237 0.000 0.988 406 E CA 0.992 57.260 56.400 -0.220 0.000 0.811 406 E CB -0.111 29.527 29.700 -0.104 0.000 0.746 406 E HN 0.429 nan 8.360 nan 0.000 0.466 407 S N 0.715 116.327 115.700 -0.146 0.000 2.355 407 S HA -0.107 4.353 4.470 -0.016 0.000 0.222 407 S C 2.012 176.542 174.600 -0.116 0.000 1.031 407 S CA 0.670 58.832 58.200 -0.064 0.000 0.993 407 S CB -0.144 63.112 63.200 0.093 0.000 0.859 407 S HN 0.174 nan 8.310 nan 0.000 0.453 408 I N 1.494 121.885 120.570 -0.298 0.000 2.264 408 I HA -0.182 3.979 4.170 -0.016 0.000 0.248 408 I C 2.819 178.818 176.117 -0.197 0.000 1.111 408 I CA 1.315 62.444 61.300 -0.285 0.000 1.382 408 I CB -0.381 37.324 38.000 -0.492 0.000 1.060 408 I HN 0.343 nan 8.210 nan 0.000 0.418 409 R N 1.215 121.432 120.500 -0.472 0.000 2.105 409 R HA -0.222 4.109 4.340 -0.016 0.000 0.239 409 R C 1.978 178.074 176.300 -0.339 0.000 1.135 409 R CA 1.868 57.533 56.100 -0.726 0.000 0.967 409 R CB -0.088 29.342 30.300 -1.451 0.000 0.861 409 R HN 0.440 nan 8.270 nan 0.000 0.442 410 E N -1.623 118.453 120.200 -0.206 0.000 2.112 410 E HA -0.104 4.237 4.350 -0.016 0.000 0.190 410 E C -0.330 176.322 176.600 0.087 0.000 0.979 410 E CA 0.904 57.266 56.400 -0.064 0.000 0.814 410 E CB 0.221 29.904 29.700 -0.029 0.000 0.762 410 E HN 0.307 nan 8.360 nan 0.000 0.460 411 Y N -0.134 120.163 120.300 -0.005 0.000 2.337 411 Y HA 0.316 4.857 4.550 -0.017 0.000 0.318 411 Y C -1.933 174.070 175.900 0.173 0.000 1.258 411 Y CA -1.435 56.681 58.100 0.026 0.000 1.132 411 Y CB 0.624 39.106 38.460 0.037 0.000 1.307 411 Y HN -0.052 nan 8.280 nan 0.000 0.428 412 F N 2.668 122.199 119.950 -0.698 0.000 2.662 412 F HA 0.851 5.368 4.527 -0.017 0.000 0.312 412 F C -1.782 173.684 175.800 -0.556 0.000 1.113 412 F CA -0.944 56.596 58.000 -0.766 0.000 0.951 412 F CB 2.163 40.986 39.000 -0.295 0.000 1.344 412 F HN 0.503 nan 8.300 nan 0.000 0.462 413 E N 1.605 121.634 120.200 -0.285 0.000 2.314 413 E HA 0.498 4.838 4.350 -0.016 0.000 0.272 413 E C -1.560 175.130 176.600 0.150 0.000 0.884 413 E CA -1.030 55.289 56.400 -0.135 0.000 0.753 413 E CB 2.602 32.267 29.700 -0.058 0.000 1.213 413 E HN 0.525 nan 8.360 nan 0.000 0.432 414 I N 4.278 124.929 120.570 0.134 0.000 2.336 414 I HA 0.398 4.558 4.170 -0.016 0.000 0.292 414 I C -0.020 176.161 176.117 0.107 0.000 0.991 414 I CA -0.346 61.061 61.300 0.178 0.000 1.227 414 I CB 0.611 38.681 38.000 0.117 0.000 1.366 414 I HN 0.460 nan 8.210 nan 0.000 0.466 415 I N 5.003 125.665 120.570 0.154 0.000 2.465 415 I HA 0.425 4.585 4.170 -0.016 0.000 0.291 415 I C -0.041 176.137 176.117 0.102 0.000 1.014 415 I CA -0.215 61.139 61.300 0.090 0.000 1.093 415 I CB 2.140 40.188 38.000 0.080 0.000 1.267 415 I HN 0.505 nan 8.210 nan 0.000 0.431 416 S N 2.567 118.276 115.700 0.015 0.000 2.632 416 S HA 0.890 5.350 4.470 -0.016 0.000 0.289 416 S C 0.217 174.698 174.600 -0.198 0.000 1.115 416 S CA 0.013 58.196 58.200 -0.028 0.000 0.889 416 S CB 2.017 65.218 63.200 0.001 0.000 1.116 416 S HN 1.150 nan 8.310 nan 0.000 0.486 417 G N 1.697 110.276 108.800 -0.368 0.000 2.528 417 G HA2 -0.244 3.706 3.960 -0.016 0.000 0.262 417 G HA3 -0.244 3.706 3.960 -0.016 0.000 0.262 417 G C 0.429 174.848 174.900 -0.803 0.000 1.200 417 G CA 0.382 45.176 45.100 -0.508 0.000 0.951 417 G HN 0.643 nan 8.290 nan 0.000 0.566 418 E N 0.648 120.627 120.200 -0.369 0.000 2.204 418 E HA -0.114 4.226 4.350 -0.016 0.000 0.195 418 E C 2.539 179.047 176.600 -0.154 0.000 0.990 418 E CA 1.714 58.005 56.400 -0.180 0.000 0.821 418 E CB -0.203 29.488 29.700 -0.015 0.000 0.750 418 E HN 0.562 nan 8.360 nan 0.000 0.477 419 K N 0.777 121.079 120.400 -0.164 0.000 2.057 419 K HA -0.119 4.191 4.320 -0.016 0.000 0.206 419 K C 2.073 178.604 176.600 -0.116 0.000 1.050 419 K CA 0.522 56.749 56.287 -0.099 0.000 0.935 419 K CB -0.363 32.096 32.500 -0.069 0.000 0.715 419 K HN 0.007 nan 8.250 nan 0.000 0.439 420 L N 0.385 121.466 121.223 -0.238 0.000 2.056 420 L HA 0.008 4.338 4.340 -0.016 0.000 0.207 420 L C 1.643 178.484 176.870 -0.048 0.000 1.078 420 L CA 1.551 56.288 54.840 -0.172 0.000 0.749 420 L CB -0.407 41.520 42.059 -0.219 0.000 0.901 420 L HN 0.187 nan 8.230 nan 0.000 0.433 421 F N -0.463 119.486 119.950 -0.001 0.000 2.546 421 F HA -0.137 4.380 4.527 -0.015 0.000 0.298 421 F C 1.922 177.709 175.800 -0.022 0.000 1.120 421 F CA 0.371 58.362 58.000 -0.015 0.000 1.456 421 F CB -0.299 38.699 39.000 -0.004 0.000 1.088 421 F HN 0.090 nan 8.300 nan 0.000 0.572 422 K N -0.218 120.250 120.400 0.113 0.000 2.393 422 K HA 0.029 4.339 4.320 -0.016 0.000 0.193 422 K C 0.459 177.074 176.600 0.024 0.000 1.026 422 K CA 0.151 56.475 56.287 0.062 0.000 1.064 422 K CB 0.168 32.693 32.500 0.042 0.000 0.833 422 K HN 0.078 nan 8.250 nan 0.000 0.521 423 E N 1.409 121.604 120.200 -0.009 0.000 2.314 423 E HA 0.108 4.448 4.350 -0.016 0.000 0.262 423 E C -2.271 174.253 176.600 -0.127 0.000 1.093 423 E CA -2.185 54.170 56.400 -0.075 0.000 0.908 423 E CB 0.462 30.068 29.700 -0.157 0.000 1.091 423 E HN -0.089 nan 8.360 nan 0.000 0.425 424 P HA 0.042 nan 4.420 nan 0.000 0.226 424 P C 0.454 177.624 177.300 -0.217 0.000 1.783 424 P CA 0.228 63.249 63.100 -0.131 0.000 0.980 424 P CB -0.287 31.388 31.700 -0.041 0.000 1.967 425 V N -2.000 117.791 119.914 -0.205 0.000 3.382 425 V HA 0.052 4.162 4.120 -0.016 0.000 0.296 425 V C 1.806 177.852 176.094 -0.080 0.000 1.529 425 V CA 0.650 62.837 62.300 -0.189 0.000 1.048 425 V CB -0.583 31.072 31.823 -0.280 0.000 0.878 425 V HN 0.201 nan 8.190 nan 0.000 0.442 426 T N -0.655 113.872 114.554 -0.045 0.000 2.803 426 T HA -0.087 4.253 4.350 -0.016 0.000 0.269 426 T C 1.978 176.653 174.700 -0.043 0.000 1.052 426 T CA 1.985 64.069 62.100 -0.028 0.000 1.136 426 T CB -0.524 68.325 68.868 -0.031 0.000 0.864 426 T HN 0.904 nan 8.240 nan 0.000 0.467 427 A N 1.817 124.612 122.820 -0.043 0.000 1.930 427 A HA -0.032 4.278 4.320 -0.016 0.000 0.217 427 A C 2.280 179.834 177.584 -0.050 0.000 1.175 427 A CA 1.564 53.577 52.037 -0.040 0.000 0.627 427 A CB -0.570 18.413 19.000 -0.029 0.000 0.815 427 A HN 0.512 nan 8.150 nan 0.000 0.443 428 E N 0.062 120.226 120.200 -0.059 0.000 2.107 428 E HA -0.012 4.328 4.350 -0.016 0.000 0.191 428 E C 1.904 178.462 176.600 -0.070 0.000 0.982 428 E CA 0.637 56.992 56.400 -0.075 0.000 0.809 428 E CB -0.327 29.322 29.700 -0.085 0.000 0.756 428 E HN 0.604 nan 8.360 nan 0.000 0.459 429 L N -0.045 121.147 121.223 -0.051 0.000 2.012 429 L HA -0.267 4.063 4.340 -0.016 0.000 0.210 429 L C 2.316 179.163 176.870 -0.038 0.000 1.073 429 L CA 1.071 55.893 54.840 -0.031 0.000 0.748 429 L CB -0.485 41.581 42.059 0.011 0.000 0.891 429 L HN 0.299 nan 8.230 nan 0.000 0.431 430 C N -0.357 118.915 119.300 -0.047 0.000 2.413 430 C HA -0.177 4.273 4.460 -0.016 0.000 0.276 430 C C 2.807 177.770 174.990 -0.046 0.000 1.236 430 C CA 1.087 60.076 59.018 -0.049 0.000 1.735 430 C CB -0.630 27.078 27.740 -0.052 0.000 2.031 430 C HN 0.531 nan 8.230 nan 0.000 0.474 431 E N 0.664 120.833 120.200 -0.051 0.000 2.077 431 E HA -0.195 4.145 4.350 -0.016 0.000 0.193 431 E C 2.092 178.660 176.600 -0.054 0.000 0.989 431 E CA 1.276 57.643 56.400 -0.055 0.000 0.800 431 E CB -0.510 29.151 29.700 -0.066 0.000 0.746 431 E HN 0.609 nan 8.360 nan 0.000 0.452 432 M N -0.860 118.706 119.600 -0.057 0.000 2.296 432 M HA -0.056 4.415 4.480 -0.016 0.000 0.265 432 M C 1.392 177.677 176.300 -0.025 0.000 1.064 432 M CA 1.288 56.558 55.300 -0.050 0.000 1.109 432 M CB 0.101 32.664 32.600 -0.061 0.000 1.396 432 M HN 0.175 nan 8.290 nan 0.000 0.430 433 M N -0.981 118.605 119.600 -0.022 0.000 2.428 433 M HA 0.206 4.676 4.480 -0.016 0.000 0.239 433 M C 0.913 177.204 176.300 -0.014 0.000 1.121 433 M CA 0.503 55.798 55.300 -0.009 0.000 1.019 433 M CB 0.527 33.123 32.600 -0.006 0.000 1.485 433 M HN 0.496 nan 8.290 nan 0.000 0.484 434 G N 1.857 110.643 108.800 -0.024 0.000 2.246 434 G HA2 -0.199 3.751 3.960 -0.016 0.000 0.273 434 G HA3 -0.199 3.751 3.960 -0.016 0.000 0.273 434 G C -0.059 174.825 174.900 -0.028 0.000 1.055 434 G CA -0.242 44.842 45.100 -0.027 0.000 0.851 434 G HN 0.320 nan 8.290 nan 0.000 0.500 435 V N 0.162 120.056 119.914 -0.032 0.000 2.655 435 V HA 0.220 4.330 4.120 -0.016 0.000 0.300 435 V C 1.118 177.190 176.094 -0.037 0.000 1.044 435 V CA 0.440 62.718 62.300 -0.035 0.000 1.095 435 V CB 1.033 32.830 31.823 -0.044 0.000 0.952 435 V HN 0.454 nan 8.190 nan 0.000 0.485 436 K N 2.608 122.988 120.400 -0.034 0.000 2.109 436 K HA 0.345 4.655 4.320 -0.016 0.000 0.243 436 K C -0.212 176.364 176.600 -0.040 0.000 1.006 436 K CA -0.787 55.478 56.287 -0.037 0.000 0.917 436 K CB 0.816 33.297 32.500 -0.031 0.000 1.081 436 K HN 0.701 nan 8.250 nan 0.000 0.468 437 D N 0.000 120.372 120.400 -0.046 0.000 6.856 437 D HA 0.000 4.630 4.640 -0.016 0.000 0.175 437 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 437 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683