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 3ouy_1_B 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 0.000 176.252 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 K N 0.804 121.169 120.400 -0.058 0.000 2.382 2 K HA 0.253 4.571 4.320 -0.003 0.000 0.275 2 K C 0.671 177.240 176.600 -0.052 0.000 1.009 2 K CA -0.153 56.100 56.287 -0.056 0.000 0.970 2 K CB 0.571 33.047 32.500 -0.040 0.000 0.934 2 K HN 0.466 nan 8.250 nan 0.000 0.479 3 V N 2.253 122.136 119.914 -0.052 0.000 2.244 3 V HA -0.234 3.884 4.120 -0.003 0.000 0.244 3 V C 1.464 177.564 176.094 0.011 0.000 1.042 3 V CA 1.596 63.877 62.300 -0.032 0.000 1.006 3 V CB -0.576 31.232 31.823 -0.025 0.000 0.641 3 V HN 0.729 nan 8.190 nan 0.000 0.446 4 E N 0.611 120.811 120.200 0.001 0.000 2.160 4 E HA -0.226 4.122 4.350 -0.003 0.000 0.195 4 E C 2.078 178.667 176.600 -0.018 0.000 0.991 4 E CA 1.439 57.837 56.400 -0.003 0.000 0.810 4 E CB -0.421 29.271 29.700 -0.012 0.000 0.742 4 E HN 0.695 nan 8.360 nan 0.000 0.466 5 E N 0.334 120.522 120.200 -0.020 0.000 2.070 5 E HA -0.211 4.137 4.350 -0.003 0.000 0.197 5 E C 1.950 178.537 176.600 -0.022 0.000 1.004 5 E CA 1.220 57.605 56.400 -0.025 0.000 0.805 5 E CB -0.186 29.500 29.700 -0.024 0.000 0.744 5 E HN 0.280 nan 8.360 nan 0.000 0.451 6 I N 1.013 121.583 120.570 -0.000 0.000 2.286 6 I HA -0.242 3.926 4.170 -0.003 0.000 0.248 6 I C 2.409 178.519 176.117 -0.012 0.000 1.115 6 I CA 1.280 62.601 61.300 0.036 0.000 1.392 6 I CB -1.154 36.909 38.000 0.105 0.000 1.065 6 I HN 0.173 nan 8.210 nan 0.000 0.418 7 L N 0.239 121.438 121.223 -0.040 0.000 2.093 7 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 7 L C 2.649 179.396 176.870 -0.205 0.000 1.085 7 L CA 0.993 55.727 54.840 -0.177 0.000 0.755 7 L CB -0.699 41.279 42.059 -0.135 0.000 0.904 7 L HN 0.245 nan 8.230 nan 0.000 0.435 8 E N 1.722 121.848 120.200 -0.124 0.000 2.021 8 E HA -0.262 4.086 4.350 -0.003 0.000 0.200 8 E C 2.061 178.586 176.600 -0.126 0.000 1.015 8 E CA 1.992 58.325 56.400 -0.111 0.000 0.824 8 E CB -0.318 29.339 29.700 -0.071 0.000 0.762 8 E HN 0.626 nan 8.360 nan 0.000 0.454 9 K N 0.728 121.066 120.400 -0.103 0.000 2.209 9 K HA 0.038 4.356 4.320 -0.003 0.000 0.204 9 K C 2.071 178.585 176.600 -0.143 0.000 1.048 9 K CA 1.345 57.577 56.287 -0.091 0.000 0.940 9 K CB -0.129 32.343 32.500 -0.047 0.000 0.729 9 K HN 0.052 nan 8.250 nan 0.000 0.451 10 A N 1.552 124.226 122.820 -0.243 0.000 2.072 10 A HA 0.120 4.438 4.320 -0.003 0.000 0.216 10 A C 2.090 179.397 177.584 -0.461 0.000 1.156 10 A CA 0.368 52.139 52.037 -0.443 0.000 0.701 10 A CB -0.408 18.075 19.000 -0.861 0.000 0.816 10 A HN 0.235 nan 8.150 nan 0.000 0.458 11 L N -0.572 120.438 121.223 -0.354 0.000 2.083 11 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 11 L C 2.570 179.318 176.870 -0.202 0.000 1.083 11 L CA 1.665 56.336 54.840 -0.283 0.000 0.752 11 L CB -0.402 41.526 42.059 -0.218 0.000 0.899 11 L HN 0.548 nan 8.230 nan 0.000 0.433 12 E N 0.046 120.151 120.200 -0.159 0.000 2.209 12 E HA -0.242 4.106 4.350 -0.003 0.000 0.196 12 E C 2.040 178.586 176.600 -0.090 0.000 0.993 12 E CA 0.883 57.219 56.400 -0.106 0.000 0.819 12 E CB 0.196 29.849 29.700 -0.078 0.000 0.745 12 E HN 0.363 nan 8.360 nan 0.000 0.477 13 L N 0.224 121.382 121.223 -0.108 0.000 2.477 13 L HA -0.012 4.326 4.340 -0.003 0.000 0.220 13 L C 2.242 179.074 176.870 -0.064 0.000 1.106 13 L CA 0.582 55.384 54.840 -0.063 0.000 0.851 13 L CB 0.296 42.337 42.059 -0.030 0.000 0.994 13 L HN 0.138 nan 8.230 nan 0.000 0.462 14 V N -3.624 116.217 119.914 -0.122 0.000 2.992 14 V HA 0.141 4.259 4.120 -0.003 0.000 0.250 14 V C 1.160 177.169 176.094 -0.142 0.000 1.090 14 V CA -0.027 62.203 62.300 -0.117 0.000 1.101 14 V CB 0.021 31.752 31.823 -0.154 0.000 0.743 14 V HN 0.010 nan 8.190 nan 0.000 0.468 15 I N 2.980 123.458 120.570 -0.154 0.000 2.352 15 I HA 0.416 4.584 4.170 -0.003 0.000 0.290 15 I C -2.316 173.722 176.117 -0.131 0.000 1.036 15 I CA -1.985 59.206 61.300 -0.181 0.000 1.336 15 I CB 1.038 38.936 38.000 -0.170 0.000 1.407 15 I HN 0.131 nan 8.210 nan 0.000 0.497 16 P HA 0.106 nan 4.420 nan 0.000 0.271 16 P C -1.325 175.974 177.300 -0.000 0.000 1.216 16 P CA -0.379 62.706 63.100 -0.024 0.000 0.776 16 P CB 0.333 32.054 31.700 0.034 0.000 0.881 17 D N 0.757 121.187 120.400 0.050 0.000 2.312 17 D HA 0.073 4.711 4.640 -0.003 0.000 0.248 17 D C 1.045 177.390 176.300 0.075 0.000 1.086 17 D CA -0.498 53.528 54.000 0.042 0.000 0.948 17 D CB 0.372 41.194 40.800 0.037 0.000 1.162 17 D HN 0.225 nan 8.370 nan 0.000 0.446 18 E N 0.302 120.535 120.200 0.055 0.000 2.114 18 E HA -0.294 4.054 4.350 -0.003 0.000 0.199 18 E C 1.528 178.176 176.600 0.080 0.000 1.008 18 E CA 1.531 57.971 56.400 0.066 0.000 0.810 18 E CB -0.155 29.570 29.700 0.041 0.000 0.739 18 E HN 0.734 nan 8.360 nan 0.000 0.456 19 E N 1.330 121.570 120.200 0.067 0.000 2.082 19 E HA -0.276 4.072 4.350 -0.003 0.000 0.215 19 E C 1.970 178.625 176.600 0.092 0.000 1.048 19 E CA 2.363 58.804 56.400 0.068 0.000 0.869 19 E CB -0.354 29.380 29.700 0.058 0.000 0.773 19 E HN 0.396 nan 8.360 nan 0.000 0.466 20 E N -0.754 119.520 120.200 0.123 0.000 2.107 20 E HA -0.123 4.225 4.350 -0.003 0.000 0.191 20 E C 2.106 178.833 176.600 0.211 0.000 0.982 20 E CA 1.196 57.696 56.400 0.166 0.000 0.809 20 E CB 0.032 29.864 29.700 0.220 0.000 0.756 20 E HN 0.227 nan 8.360 nan 0.000 0.459 21 V N 1.466 121.532 119.914 0.253 0.000 2.220 21 V HA -0.320 3.798 4.120 -0.003 0.000 0.246 21 V C 2.667 178.865 176.094 0.174 0.000 1.049 21 V CA 2.370 64.847 62.300 0.296 0.000 1.003 21 V CB -0.756 31.219 31.823 0.252 0.000 0.634 21 V HN 0.337 nan 8.190 nan 0.000 0.444 22 R N 0.021 120.593 120.500 0.120 0.000 2.134 22 R HA -0.301 4.037 4.340 -0.003 0.000 0.248 22 R C 2.432 178.772 176.300 0.065 0.000 1.143 22 R CA 2.480 58.628 56.100 0.079 0.000 0.957 22 R CB -0.365 29.971 30.300 0.061 0.000 0.867 22 R HN 0.499 nan 8.270 nan 0.000 0.441 23 K N -1.000 119.440 120.400 0.066 0.000 2.059 23 K HA -0.172 4.146 4.320 -0.003 0.000 0.212 23 K C 1.935 178.544 176.600 0.015 0.000 1.050 23 K CA 1.951 58.262 56.287 0.040 0.000 0.927 23 K CB -0.441 32.087 32.500 0.046 0.000 0.714 23 K HN 0.407 nan 8.250 nan 0.000 0.447 24 G N 0.669 109.483 108.800 0.023 0.000 2.414 24 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.215 24 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.215 24 G C 1.313 176.239 174.900 0.043 0.000 1.188 24 G CA 0.288 45.379 45.100 -0.015 0.000 0.783 24 G HN 0.172 nan 8.290 nan 0.000 0.537 25 R N 1.360 121.918 120.500 0.097 0.000 2.140 25 R HA -0.173 4.165 4.340 -0.003 0.000 0.250 25 R C 2.457 178.780 176.300 0.039 0.000 1.150 25 R CA 1.889 58.039 56.100 0.082 0.000 0.966 25 R CB -0.745 29.596 30.300 0.067 0.000 0.869 25 R HN 0.808 nan 8.270 nan 0.000 0.445 26 E N -0.311 119.904 120.200 0.025 0.000 2.318 26 E HA 0.095 4.443 4.350 -0.003 0.000 0.193 26 E C 1.765 178.364 176.600 -0.002 0.000 0.998 26 E CA 0.667 57.074 56.400 0.012 0.000 0.859 26 E CB -0.051 29.657 29.700 0.014 0.000 0.812 26 E HN 0.210 nan 8.360 nan 0.000 0.492 27 A N 1.785 124.593 122.820 -0.020 0.000 2.014 27 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 27 A C 2.092 179.653 177.584 -0.038 0.000 1.163 27 A CA 1.274 53.285 52.037 -0.043 0.000 0.652 27 A CB -0.401 18.549 19.000 -0.084 0.000 0.808 27 A HN 0.365 nan 8.150 nan 0.000 0.449 28 E N -0.273 119.907 120.200 -0.034 0.000 2.158 28 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 28 E C 1.624 178.238 176.600 0.023 0.000 0.982 28 E CA 0.797 57.191 56.400 -0.011 0.000 0.823 28 E CB -0.015 29.654 29.700 -0.050 0.000 0.766 28 E HN 0.554 nan 8.360 nan 0.000 0.468 29 E N 0.699 120.907 120.200 0.014 0.000 2.072 29 E HA -0.193 4.155 4.350 -0.003 0.000 0.191 29 E C 1.951 178.569 176.600 0.031 0.000 0.985 29 E CA 0.892 57.307 56.400 0.025 0.000 0.801 29 E CB -0.084 29.627 29.700 0.018 0.000 0.750 29 E HN 0.197 nan 8.360 nan 0.000 0.452 30 E N 1.042 121.252 120.200 0.018 0.000 2.051 30 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 30 E C 2.013 178.618 176.600 0.009 0.000 0.991 30 E CA 0.516 56.921 56.400 0.010 0.000 0.799 30 E CB -0.352 29.346 29.700 -0.003 0.000 0.748 30 E HN 0.049 nan 8.360 nan 0.000 0.449 31 L N 0.924 122.158 121.223 0.018 0.000 2.013 31 L HA -0.147 4.191 4.340 -0.003 0.000 0.212 31 L C 2.381 179.251 176.870 -0.000 0.000 1.073 31 L CA 1.840 56.683 54.840 0.006 0.000 0.753 31 L CB -0.619 41.490 42.059 0.084 0.000 0.890 31 L HN 0.122 nan 8.230 nan 0.000 0.432 32 R N -1.300 119.263 120.500 0.106 0.000 2.120 32 R HA -0.144 4.194 4.340 -0.003 0.000 0.234 32 R C 2.335 178.693 176.300 0.097 0.000 1.123 32 R CA 1.293 57.486 56.100 0.156 0.000 0.975 32 R CB -0.188 30.238 30.300 0.210 0.000 0.866 32 R HN 0.389 nan 8.270 nan 0.000 0.446 33 R N 0.003 120.536 120.500 0.055 0.000 2.057 33 R HA -0.015 4.323 4.340 -0.003 0.000 0.229 33 R C 2.360 178.670 176.300 0.016 0.000 1.136 33 R CA 1.101 57.225 56.100 0.040 0.000 0.952 33 R CB -0.146 30.171 30.300 0.028 0.000 0.848 33 R HN 0.136 nan 8.270 nan 0.000 0.430 34 R N 0.527 121.020 120.500 -0.011 0.000 2.105 34 R HA -0.116 4.222 4.340 -0.003 0.000 0.239 34 R C 2.261 178.529 176.300 -0.054 0.000 1.135 34 R CA 1.147 57.229 56.100 -0.031 0.000 0.967 34 R CB -0.339 29.936 30.300 -0.041 0.000 0.861 34 R HN 0.231 nan 8.270 nan 0.000 0.442 35 L N 0.349 121.509 121.223 -0.105 0.000 2.156 35 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 35 L C 1.420 178.298 176.870 0.012 0.000 1.095 35 L CA 0.973 55.720 54.840 -0.154 0.000 0.770 35 L CB -0.104 41.629 42.059 -0.543 0.000 0.914 35 L HN 0.051 nan 8.230 nan 0.000 0.439 36 D N -0.245 120.199 120.400 0.072 0.000 2.333 36 D HA -0.100 4.538 4.640 -0.003 0.000 0.208 36 D C 1.240 177.576 176.300 0.060 0.000 0.984 36 D CA 0.567 54.637 54.000 0.117 0.000 0.873 36 D CB 0.170 41.052 40.800 0.137 0.000 0.935 36 D HN 0.528 nan 8.370 nan 0.000 0.521 37 E N 0.443 120.664 120.200 0.035 0.000 2.311 37 E HA 0.129 4.477 4.350 -0.003 0.000 0.198 37 E C 0.819 177.427 176.600 0.014 0.000 1.115 37 E CA 0.058 56.472 56.400 0.022 0.000 1.140 37 E CB -0.024 29.686 29.700 0.016 0.000 1.204 37 E HN 0.214 nan 8.360 nan 0.000 0.446 38 L N -0.599 120.634 121.223 0.016 0.000 3.515 38 L HA 0.279 4.617 4.340 -0.003 0.000 0.322 38 L C 1.046 177.920 176.870 0.008 0.000 1.225 38 L CA -0.046 54.798 54.840 0.006 0.000 1.104 38 L CB 0.948 43.003 42.059 -0.007 0.000 1.506 38 L HN 0.362 nan 8.230 nan 0.000 0.624 39 G N 2.315 111.128 108.800 0.022 0.000 2.421 39 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.300 39 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.300 39 G C 0.137 175.035 174.900 -0.003 0.000 0.974 39 G CA 0.652 45.762 45.100 0.016 0.000 1.062 39 G HN 0.277 nan 8.290 nan 0.000 0.514 40 V N -2.797 117.131 119.914 0.023 0.000 2.435 40 V HA 0.651 4.769 4.120 -0.003 0.000 0.290 40 V C 0.519 176.645 176.094 0.053 0.000 1.030 40 V CA -1.632 60.656 62.300 -0.021 0.000 0.881 40 V CB 1.960 33.752 31.823 -0.052 0.000 0.983 40 V HN 0.366 nan 8.190 nan 0.000 0.445 41 E N 3.389 123.541 120.200 -0.081 0.000 2.376 41 E HA 0.406 4.754 4.350 -0.003 0.000 0.266 41 E C -1.263 175.336 176.600 -0.002 0.000 1.009 41 E CA -0.081 56.260 56.400 -0.097 0.000 0.902 41 E CB 0.719 30.327 29.700 -0.153 0.000 0.972 41 E HN 0.876 nan 8.360 nan 0.000 0.439 42 Y N 0.260 120.513 120.300 -0.079 0.000 2.624 42 Y HA 0.638 5.186 4.550 -0.004 0.000 0.334 42 Y C -1.792 174.087 175.900 -0.034 0.000 1.155 42 Y CA -1.138 56.916 58.100 -0.077 0.000 1.046 42 Y CB 1.023 39.401 38.460 -0.137 0.000 1.316 42 Y HN 0.222 nan 8.280 nan 0.000 0.457 43 V N 2.999 122.996 119.914 0.137 0.000 2.971 43 V HA 0.617 4.735 4.120 -0.003 0.000 0.309 43 V C -1.595 174.546 176.094 0.079 0.000 1.130 43 V CA -1.138 61.238 62.300 0.126 0.000 0.964 43 V CB 1.983 33.841 31.823 0.059 0.000 1.029 43 V HN 0.706 nan 8.190 nan 0.000 0.427 44 F N 5.058 125.058 119.950 0.083 0.000 2.399 44 F HA 0.697 5.223 4.527 -0.003 0.000 0.342 44 F C 0.579 176.205 175.800 -0.290 0.000 1.106 44 F CA 0.290 58.294 58.000 0.006 0.000 1.196 44 F CB 1.582 40.644 39.000 0.104 0.000 1.163 44 F HN 0.522 nan 8.300 nan 0.000 0.547 45 V N -0.824 119.009 119.914 -0.136 0.000 3.076 45 V HA 1.036 5.154 4.120 -0.003 0.000 0.311 45 V C 0.120 176.176 176.094 -0.063 0.000 1.346 45 V CA -0.663 61.388 62.300 -0.415 0.000 1.056 45 V CB 0.878 32.378 31.823 -0.538 0.000 1.093 45 V HN 1.379 nan 8.190 nan 0.000 0.468 46 G N 0.683 109.498 108.800 0.025 0.000 2.741 46 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.222 46 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.222 46 G C 0.883 175.946 174.900 0.271 0.000 1.364 46 G CA 0.698 45.891 45.100 0.156 0.000 0.866 46 G HN 2.483 nan 8.290 nan 0.000 0.555 47 S N -1.328 114.554 115.700 0.304 0.000 2.400 47 S HA -0.224 4.244 4.470 -0.003 0.000 0.232 47 S C 2.007 176.888 174.600 0.468 0.000 1.025 47 S CA 2.382 60.801 58.200 0.365 0.000 0.993 47 S CB -0.449 62.986 63.200 0.392 0.000 0.808 47 S HN 1.472 nan 8.310 nan 0.000 0.478 48 Y N 2.683 123.164 120.300 0.303 0.000 2.097 48 Y HA 0.034 4.582 4.550 -0.003 0.000 0.282 48 Y C 2.528 178.582 175.900 0.256 0.000 1.152 48 Y CA 1.289 59.515 58.100 0.210 0.000 1.136 48 Y CB -0.921 37.517 38.460 -0.037 0.000 0.975 48 Y HN 0.358 nan 8.280 nan 0.000 0.498 49 A N -0.016 122.966 122.820 0.271 0.000 2.252 49 A HA 0.104 4.422 4.320 -0.003 0.000 0.207 49 A C 1.402 179.148 177.584 0.269 0.000 1.194 49 A CA 0.524 52.686 52.037 0.208 0.000 0.809 49 A CB -0.414 18.714 19.000 0.213 0.000 0.814 49 A HN 0.556 nan 8.150 nan 0.000 0.482 50 R N -0.742 119.899 120.500 0.234 0.000 2.582 50 R HA 0.181 4.519 4.340 -0.003 0.000 0.453 50 R C -0.325 176.047 176.300 0.120 0.000 0.969 50 R CA -0.373 55.832 56.100 0.175 0.000 1.113 50 R CB -0.064 30.355 30.300 0.197 0.000 1.507 50 R HN 0.413 nan 8.270 nan 0.000 0.587 51 N N 2.012 120.798 118.700 0.143 0.000 2.686 51 N HA -0.152 4.586 4.740 -0.003 0.000 0.261 51 N C -0.325 175.142 175.510 -0.073 0.000 1.001 51 N CA 1.584 54.656 53.050 0.036 0.000 0.764 51 N CB -0.301 38.148 38.487 -0.065 0.000 0.898 51 N HN 0.493 nan 8.380 nan 0.000 0.544 52 T N -3.907 110.690 114.554 0.071 0.000 3.332 52 T HA 0.180 4.528 4.350 -0.003 0.000 0.304 52 T C 0.364 175.129 174.700 0.109 0.000 0.971 52 T CA -0.690 61.428 62.100 0.028 0.000 0.954 52 T CB -0.446 68.487 68.868 0.109 0.000 1.175 52 T HN 0.420 nan 8.240 nan 0.000 0.519 53 W N 1.572 122.924 121.300 0.087 0.000 2.030 53 W HA 0.749 5.407 4.660 -0.003 0.000 0.360 53 W C -1.059 175.504 176.519 0.073 0.000 1.370 53 W CA -1.275 56.138 57.345 0.114 0.000 1.433 53 W CB 0.206 29.766 29.460 0.166 0.000 1.204 53 W HN -0.094 nan 8.180 nan 0.000 0.649 54 L N 2.221 123.582 121.223 0.230 0.000 2.334 54 L HA 0.297 4.635 4.340 -0.003 0.000 0.272 54 L C 0.588 177.554 176.870 0.159 0.000 1.020 54 L CA -1.340 53.538 54.840 0.064 0.000 0.812 54 L CB 1.292 43.399 42.059 0.080 0.000 1.264 54 L HN 0.499 nan 8.230 nan 0.000 0.439 55 K N 1.473 121.898 120.400 0.042 0.000 2.402 55 K HA 0.301 4.619 4.320 -0.003 0.000 0.279 55 K C 0.563 177.243 176.600 0.134 0.000 1.082 55 K CA 1.173 57.516 56.287 0.093 0.000 1.080 55 K CB -0.382 32.134 32.500 0.026 0.000 0.899 55 K HN 0.803 nan 8.250 nan 0.000 0.469 56 G N 2.322 111.231 108.800 0.183 0.000 2.130 56 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.222 56 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.222 56 G C -0.529 174.482 174.900 0.184 0.000 1.694 56 G CA -0.138 45.056 45.100 0.157 0.000 1.432 56 G HN 0.757 nan 8.290 nan 0.000 0.476 57 S N 1.438 117.251 115.700 0.189 0.000 2.507 57 S HA 0.466 4.934 4.470 -0.003 0.000 0.299 57 S C -0.152 174.595 174.600 0.244 0.000 1.214 57 S CA 0.527 58.845 58.200 0.196 0.000 1.137 57 S CB 1.137 64.458 63.200 0.201 0.000 1.009 57 S HN 1.709 nan 8.310 nan 0.000 0.512 58 L N 2.566 123.882 121.223 0.156 0.000 2.325 58 L HA 0.709 5.047 4.340 -0.003 0.000 0.281 58 L C -0.522 176.334 176.870 -0.024 0.000 1.004 58 L CA -0.362 54.495 54.840 0.029 0.000 0.823 58 L CB 1.575 43.574 42.059 -0.099 0.000 1.236 58 L HN 0.853 nan 8.230 nan 0.000 0.415 59 E N 3.781 123.971 120.200 -0.017 0.000 2.312 59 E HA 0.667 5.015 4.350 -0.003 0.000 0.267 59 E C -1.480 175.055 176.600 -0.108 0.000 0.894 59 E CA -0.678 55.705 56.400 -0.028 0.000 0.773 59 E CB 1.932 31.686 29.700 0.090 0.000 1.241 59 E HN 0.677 nan 8.360 nan 0.000 0.432 60 I N 2.451 122.909 120.570 -0.186 0.000 2.433 60 I HA 0.306 4.474 4.170 -0.003 0.000 0.292 60 I C -0.904 175.190 176.117 -0.037 0.000 1.001 60 I CA -0.679 60.480 61.300 -0.235 0.000 1.119 60 I CB 1.710 39.436 38.000 -0.457 0.000 1.289 60 I HN 0.305 nan 8.210 nan 0.000 0.438 61 D N 6.376 126.816 120.400 0.067 0.000 2.381 61 D HA 0.341 4.979 4.640 -0.003 0.000 0.235 61 D C -0.760 175.571 176.300 0.052 0.000 1.068 61 D CA -0.165 53.889 54.000 0.091 0.000 0.832 61 D CB 2.535 43.391 40.800 0.092 0.000 1.101 61 D HN 0.051 nan 8.370 nan 0.000 0.515 62 V N 3.385 123.297 119.914 -0.003 0.000 2.398 62 V HA 0.348 4.466 4.120 -0.003 0.000 0.286 62 V C -0.478 175.695 176.094 0.132 0.000 1.026 62 V CA -0.660 61.546 62.300 -0.157 0.000 0.868 62 V CB 1.073 32.634 31.823 -0.437 0.000 0.982 62 V HN 0.321 nan 8.190 nan 0.000 0.443 63 F N 4.972 124.831 119.950 -0.151 0.000 2.402 63 F HA 0.570 5.095 4.527 -0.003 0.000 0.355 63 F C 0.081 175.877 175.800 -0.008 0.000 1.123 63 F CA -1.018 56.946 58.000 -0.059 0.000 1.021 63 F CB 1.619 40.592 39.000 -0.045 0.000 1.160 63 F HN 0.261 nan 8.300 nan 0.000 0.451 64 L N 5.671 126.915 121.223 0.035 0.000 2.278 64 L HA 0.316 4.654 4.340 -0.003 0.000 0.287 64 L C -0.412 176.528 176.870 0.116 0.000 1.072 64 L CA -0.290 54.592 54.840 0.070 0.000 0.819 64 L CB 0.331 42.482 42.059 0.153 0.000 1.176 64 L HN 0.408 nan 8.230 nan 0.000 0.435 65 L N 4.278 125.505 121.223 0.007 0.000 2.290 65 L HA 0.417 4.755 4.340 -0.003 0.000 0.284 65 L C -0.527 176.234 176.870 -0.181 0.000 1.078 65 L CA 0.119 54.963 54.840 0.005 0.000 0.815 65 L CB 0.509 42.570 42.059 0.002 0.000 1.162 65 L HN 0.392 nan 8.230 nan 0.000 0.435 66 F N 3.714 123.581 119.950 -0.137 0.000 2.563 66 F HA 0.498 5.024 4.527 -0.002 0.000 0.316 66 F C -1.916 173.777 175.800 -0.177 0.000 1.076 66 F CA -2.119 55.723 58.000 -0.263 0.000 0.921 66 F CB 1.938 40.712 39.000 -0.377 0.000 1.209 66 F HN 0.307 nan 8.300 nan 0.000 0.462 67 P HA 0.005 nan 4.420 nan 0.000 0.268 67 P C 0.150 177.575 177.300 0.208 0.000 1.205 67 P CA 0.220 63.279 63.100 -0.068 0.000 0.771 67 P CB 0.951 32.502 31.700 -0.249 0.000 0.858 68 E N 1.528 121.871 120.200 0.239 0.000 2.208 68 E HA -0.181 4.168 4.350 -0.003 0.000 0.193 68 E C 0.929 177.616 176.600 0.144 0.000 0.988 68 E CA 0.907 57.410 56.400 0.171 0.000 0.828 68 E CB 0.150 29.862 29.700 0.019 0.000 0.763 68 E HN 0.455 nan 8.360 nan 0.000 0.478 69 E N -0.196 120.153 120.200 0.249 0.000 2.409 69 E HA -0.089 4.259 4.350 -0.003 0.000 0.198 69 E C -0.170 176.639 176.600 0.349 0.000 1.024 69 E CA 0.300 56.843 56.400 0.238 0.000 0.861 69 E CB -0.219 29.613 29.700 0.219 0.000 0.788 69 E HN 0.103 nan 8.360 nan 0.000 0.521 70 F N 2.234 122.300 119.950 0.194 0.000 2.543 70 F HA 0.062 4.587 4.527 -0.003 0.000 0.375 70 F C 1.173 177.090 175.800 0.195 0.000 1.075 70 F CA -1.067 57.050 58.000 0.194 0.000 1.225 70 F CB 0.167 39.304 39.000 0.228 0.000 1.099 70 F HN -0.153 nan 8.300 nan 0.000 0.561 71 S N 3.490 119.286 115.700 0.160 0.000 2.608 71 S HA 0.117 4.585 4.470 -0.003 0.000 0.261 71 S C 1.336 176.003 174.600 0.112 0.000 1.314 71 S CA -0.877 57.387 58.200 0.107 0.000 0.992 71 S CB 0.905 64.114 63.200 0.014 0.000 0.935 71 S HN 0.700 nan 8.310 nan 0.000 0.564 72 K N 0.234 120.684 120.400 0.082 0.000 2.360 72 K HA -0.186 4.132 4.320 -0.003 0.000 0.201 72 K C 1.651 178.226 176.600 -0.043 0.000 1.046 72 K CA 1.499 57.796 56.287 0.017 0.000 0.940 72 K CB -0.290 32.221 32.500 0.017 0.000 0.748 72 K HN 0.776 nan 8.250 nan 0.000 0.465 73 E N 1.441 121.622 120.200 -0.031 0.000 2.001 73 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 73 E C 1.420 177.976 176.600 -0.073 0.000 0.994 73 E CA 1.915 58.284 56.400 -0.051 0.000 0.815 73 E CB -0.115 29.556 29.700 -0.049 0.000 0.770 73 E HN 0.356 nan 8.360 nan 0.000 0.453 74 E N 0.372 120.527 120.200 -0.075 0.000 2.338 74 E HA -0.098 4.250 4.350 -0.003 0.000 0.197 74 E C 1.911 178.478 176.600 -0.055 0.000 1.007 74 E CA 0.230 56.589 56.400 -0.069 0.000 0.849 74 E CB -0.036 29.537 29.700 -0.212 0.000 0.774 74 E HN 0.245 nan 8.360 nan 0.000 0.506 75 L N 1.052 122.182 121.223 -0.154 0.000 2.007 75 L HA -0.138 4.200 4.340 -0.003 0.000 0.205 75 L C 2.484 179.080 176.870 -0.458 0.000 1.073 75 L CA 1.656 56.212 54.840 -0.474 0.000 0.744 75 L CB -0.483 41.321 42.059 -0.425 0.000 0.898 75 L HN 0.088 nan 8.230 nan 0.000 0.435 76 R N -0.275 120.043 120.500 -0.303 0.000 2.103 76 R HA -0.214 4.124 4.340 -0.003 0.000 0.234 76 R C 2.123 178.310 176.300 -0.188 0.000 1.132 76 R CA 1.980 57.927 56.100 -0.255 0.000 0.925 76 R CB -0.123 30.077 30.300 -0.167 0.000 0.842 76 R HN 0.380 nan 8.270 nan 0.000 0.430 77 E N 0.159 120.285 120.200 -0.123 0.000 2.038 77 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 77 E C 2.146 178.717 176.600 -0.048 0.000 1.000 77 E CA 1.056 57.412 56.400 -0.073 0.000 0.803 77 E CB -0.299 29.373 29.700 -0.048 0.000 0.750 77 E HN 0.257 nan 8.360 nan 0.000 0.448 78 R N -0.018 120.475 120.500 -0.011 0.000 2.066 78 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 78 R C 2.402 178.754 176.300 0.088 0.000 1.131 78 R CA 1.303 57.457 56.100 0.091 0.000 0.955 78 R CB -1.083 29.384 30.300 0.279 0.000 0.851 78 R HN 0.303 nan 8.270 nan 0.000 0.432 79 G N 1.047 109.833 108.800 -0.024 0.000 2.450 79 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.220 79 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.220 79 G C 1.378 176.226 174.900 -0.086 0.000 1.130 79 G CA 0.240 45.317 45.100 -0.039 0.000 0.760 79 G HN 0.113 nan 8.290 nan 0.000 0.557 80 L N 0.493 121.639 121.223 -0.128 0.000 2.068 80 L HA 0.081 4.419 4.340 -0.003 0.000 0.204 80 L C 2.750 179.532 176.870 -0.147 0.000 1.076 80 L CA 1.113 55.861 54.840 -0.154 0.000 0.753 80 L CB -1.208 40.757 42.059 -0.158 0.000 0.910 80 L HN 0.250 nan 8.230 nan 0.000 0.439 81 E N 0.152 120.296 120.200 -0.094 0.000 2.086 81 E HA -0.265 4.083 4.350 -0.003 0.000 0.200 81 E C 2.265 178.821 176.600 -0.074 0.000 1.012 81 E CA 1.474 57.829 56.400 -0.075 0.000 0.812 81 E CB -0.229 29.456 29.700 -0.025 0.000 0.743 81 E HN 0.454 nan 8.360 nan 0.000 0.453 82 I N 0.690 121.234 120.570 -0.044 0.000 2.127 82 I HA -0.235 3.933 4.170 -0.003 0.000 0.241 82 I C 2.635 178.705 176.117 -0.078 0.000 1.075 82 I CA 1.556 62.832 61.300 -0.040 0.000 1.334 82 I CB -0.644 37.353 38.000 -0.005 0.000 1.040 82 I HN 0.141 nan 8.210 nan 0.000 0.405 83 G N 0.441 109.177 108.800 -0.105 0.000 2.421 83 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.216 83 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.216 83 G C 1.698 176.504 174.900 -0.157 0.000 1.171 83 G CA 0.562 45.586 45.100 -0.127 0.000 0.775 83 G HN 0.290 nan 8.290 nan 0.000 0.543 84 K N 0.478 120.713 120.400 -0.275 0.000 2.218 84 K HA -0.062 4.256 4.320 -0.003 0.000 0.205 84 K C 2.530 179.099 176.600 -0.052 0.000 1.046 84 K CA 1.082 57.133 56.287 -0.393 0.000 0.933 84 K CB -0.131 32.082 32.500 -0.478 0.000 0.728 84 K HN 0.333 nan 8.250 nan 0.000 0.454 85 A N 0.120 122.913 122.820 -0.044 0.000 2.267 85 A HA 0.081 4.399 4.320 -0.003 0.000 0.213 85 A C 1.821 179.403 177.584 -0.002 0.000 1.192 85 A CA 0.162 52.199 52.037 0.001 0.000 0.851 85 A CB 0.446 19.440 19.000 -0.010 0.000 0.881 85 A HN 0.035 nan 8.150 nan 0.000 0.494 86 V N -0.005 119.896 119.914 -0.021 0.000 3.085 86 V HA 0.192 4.310 4.120 -0.003 0.000 0.245 86 V C 0.801 176.886 176.094 -0.014 0.000 1.114 86 V CA 0.495 62.773 62.300 -0.036 0.000 1.108 86 V CB -0.202 31.570 31.823 -0.084 0.000 0.798 86 V HN 0.425 nan 8.190 nan 0.000 0.471 87 L N -0.142 121.096 121.223 0.025 0.000 2.416 87 L HA 0.431 4.769 4.340 -0.003 0.000 0.262 87 L C 0.988 177.899 176.870 0.069 0.000 1.093 87 L CA -0.551 54.314 54.840 0.043 0.000 0.801 87 L CB 0.415 42.513 42.059 0.064 0.000 1.191 87 L HN 0.044 nan 8.230 nan 0.000 0.459 88 D N -0.218 120.199 120.400 0.027 0.000 2.213 88 D HA -0.007 4.631 4.640 -0.003 0.000 0.205 88 D C 0.319 176.605 176.300 -0.024 0.000 0.961 88 D CA 0.843 54.846 54.000 0.004 0.000 0.853 88 D CB 0.366 41.159 40.800 -0.012 0.000 0.967 88 D HN 0.574 nan 8.370 nan 0.000 0.496 89 S N -0.626 115.062 115.700 -0.020 0.000 2.535 89 S HA 0.582 5.050 4.470 -0.003 0.000 0.272 89 S C -1.196 173.397 174.600 -0.011 0.000 1.149 89 S CA -1.112 57.020 58.200 -0.113 0.000 0.888 89 S CB 1.539 64.692 63.200 -0.078 0.000 1.110 89 S HN 0.175 nan 8.310 nan 0.000 0.463 90 Y N -1.007 119.299 120.300 0.010 0.000 2.597 90 Y HA 0.887 5.435 4.550 -0.003 0.000 0.340 90 Y C -1.048 174.878 175.900 0.043 0.000 1.097 90 Y CA -1.172 56.942 58.100 0.023 0.000 1.037 90 Y CB 0.747 39.205 38.460 -0.002 0.000 1.305 90 Y HN 0.716 nan 8.280 nan 0.000 0.463 91 E N 1.635 122.049 120.200 0.356 0.000 2.312 91 E HA 0.708 5.056 4.350 -0.003 0.000 0.267 91 E C -1.450 175.241 176.600 0.151 0.000 0.894 91 E CA -0.918 55.626 56.400 0.240 0.000 0.773 91 E CB 2.943 32.733 29.700 0.149 0.000 1.241 91 E HN 0.667 nan 8.360 nan 0.000 0.432 92 I N 2.241 122.861 120.570 0.084 0.000 2.698 92 I HA 0.303 4.471 4.170 -0.003 0.000 0.276 92 I C -0.700 175.420 176.117 0.005 0.000 1.166 92 I CA -0.363 60.941 61.300 0.006 0.000 1.101 92 I CB 0.460 38.473 38.000 0.022 0.000 1.305 92 I HN 0.124 nan 8.210 nan 0.000 0.526 93 R N 4.690 125.169 120.500 -0.035 0.000 2.534 93 R HA 0.675 5.013 4.340 -0.003 0.000 0.301 93 R C -1.574 174.734 176.300 0.014 0.000 0.961 93 R CA -0.755 55.308 56.100 -0.061 0.000 0.871 93 R CB 2.505 32.785 30.300 -0.034 0.000 1.170 93 R HN 0.509 nan 8.270 nan 0.000 0.446 94 Y N -1.827 118.435 120.300 -0.063 0.000 2.641 94 Y HA 0.533 5.081 4.550 -0.003 0.000 0.333 94 Y C -0.320 175.620 175.900 0.066 0.000 1.174 94 Y CA -0.966 57.155 58.100 0.035 0.000 1.057 94 Y CB 0.893 39.364 38.460 0.017 0.000 1.322 94 Y HN 0.433 nan 8.280 nan 0.000 0.457 95 A N 0.371 123.355 122.820 0.274 0.000 1.887 95 A HA 0.089 4.407 4.320 -0.003 0.000 0.212 95 A C 1.581 179.286 177.584 0.203 0.000 1.198 95 A CA 1.634 53.769 52.037 0.164 0.000 0.628 95 A CB -0.177 18.928 19.000 0.174 0.000 0.847 95 A HN 0.852 nan 8.150 nan 0.000 0.449 96 E N -1.519 118.879 120.200 0.330 0.000 3.312 96 E HA 0.035 4.383 4.350 -0.003 0.000 0.178 96 E C -0.215 176.596 176.600 0.351 0.000 1.204 96 E CA -0.404 56.168 56.400 0.288 0.000 1.335 96 E CB -0.215 29.605 29.700 0.200 0.000 1.680 96 E HN 0.495 nan 8.360 nan 0.000 0.503 97 H N 2.910 122.082 119.070 0.170 0.000 2.848 97 H HA 0.223 4.777 4.556 -0.003 0.000 0.317 97 H C -2.237 172.910 175.328 -0.302 0.000 1.046 97 H CA -1.399 54.644 56.048 -0.008 0.000 1.470 97 H CB 0.915 30.667 29.762 -0.017 0.000 1.483 97 H HN 0.038 nan 8.280 nan 0.000 0.548 98 P HA 0.155 nan 4.420 nan 0.000 0.285 98 P C -1.321 175.645 177.300 -0.556 0.000 1.259 98 P CA 0.057 62.303 63.100 -1.424 0.000 0.794 98 P CB 0.392 31.511 31.700 -0.968 0.000 0.940 99 Y N 0.500 120.449 120.300 -0.585 0.000 2.705 99 Y HA 0.742 5.290 4.550 -0.004 0.000 0.332 99 Y C -1.792 174.022 175.900 -0.143 0.000 1.221 99 Y CA -1.642 56.302 58.100 -0.261 0.000 1.059 99 Y CB 0.845 39.225 38.460 -0.133 0.000 1.298 99 Y HN 0.251 nan 8.280 nan 0.000 0.459 100 V N 1.602 121.472 119.914 -0.074 0.000 2.487 100 V HA 0.506 4.624 4.120 -0.003 0.000 0.298 100 V C -1.612 174.545 176.094 0.104 0.000 1.028 100 V CA -0.314 61.920 62.300 -0.110 0.000 0.860 100 V CB 1.208 32.923 31.823 -0.180 0.000 0.991 100 V HN 1.043 nan 8.190 nan 0.000 0.427 101 H N 4.693 123.782 119.070 0.032 0.000 2.458 101 H HA 0.860 5.414 4.556 -0.003 0.000 0.330 101 H C 0.107 175.510 175.328 0.126 0.000 1.111 101 H CA 0.670 56.807 56.048 0.149 0.000 1.245 101 H CB 1.765 31.640 29.762 0.188 0.000 1.456 101 H HN 1.069 nan 8.280 nan 0.000 0.488 102 G N 2.047 110.594 108.800 -0.421 0.000 2.554 102 G HA2 0.415 4.373 3.960 -0.003 0.000 0.306 102 G HA3 0.415 4.373 3.960 -0.003 0.000 0.306 102 G C -1.805 172.972 174.900 -0.206 0.000 1.320 102 G CA -0.510 44.486 45.100 -0.173 0.000 0.800 102 G HN 0.620 nan 8.290 nan 0.000 0.481 103 V N -0.046 119.824 119.914 -0.074 0.000 2.495 103 V HA 0.663 4.781 4.120 -0.003 0.000 0.298 103 V C -0.529 175.536 176.094 -0.048 0.000 1.031 103 V CA -0.605 61.659 62.300 -0.060 0.000 0.871 103 V CB 1.549 33.359 31.823 -0.022 0.000 0.988 103 V HN 0.592 nan 8.190 nan 0.000 0.432 104 V N 4.853 124.731 119.914 -0.059 0.000 2.447 104 V HA 0.433 4.551 4.120 -0.003 0.000 0.292 104 V C 0.103 176.172 176.094 -0.041 0.000 1.021 104 V CA -1.103 61.169 62.300 -0.048 0.000 0.850 104 V CB 1.363 33.151 31.823 -0.058 0.000 1.005 104 V HN 0.941 nan 8.190 nan 0.000 0.426 105 K N 4.015 124.399 120.400 -0.026 0.000 3.689 105 K HA -0.242 4.076 4.320 -0.003 0.000 0.276 105 K C 1.166 177.755 176.600 -0.018 0.000 0.932 105 K CA 0.729 57.005 56.287 -0.018 0.000 0.758 105 K CB -1.154 31.337 32.500 -0.015 0.000 1.500 105 K HN 1.575 nan 8.250 nan 0.000 0.448 106 G N -1.124 107.667 108.800 -0.015 0.000 2.175 106 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.265 106 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.265 106 G C 0.084 174.977 174.900 -0.012 0.000 0.979 106 G CA 0.415 45.511 45.100 -0.007 0.000 0.663 106 G HN 1.011 nan 8.290 nan 0.000 0.533 107 V N -2.529 117.363 119.914 -0.037 0.000 2.769 107 V HA 0.800 4.918 4.120 -0.003 0.000 0.312 107 V C 0.188 176.234 176.094 -0.080 0.000 1.061 107 V CA -1.401 60.864 62.300 -0.058 0.000 0.931 107 V CB 1.940 33.705 31.823 -0.097 0.000 1.010 107 V HN 0.226 nan 8.190 nan 0.000 0.433 108 E N 2.999 123.160 120.200 -0.065 0.000 2.415 108 E HA 0.384 4.732 4.350 -0.003 0.000 0.263 108 E C -0.646 175.861 176.600 -0.156 0.000 0.995 108 E CA 0.164 56.517 56.400 -0.079 0.000 0.915 108 E CB 1.478 31.200 29.700 0.037 0.000 0.951 108 E HN 0.697 nan 8.360 nan 0.000 0.449 109 V N 2.037 121.799 119.914 -0.254 0.000 3.049 109 V HA 0.352 4.470 4.120 -0.003 0.000 0.309 109 V C -0.643 175.337 176.094 -0.189 0.000 1.148 109 V CA -1.084 61.098 62.300 -0.197 0.000 0.990 109 V CB 2.595 34.318 31.823 -0.167 0.000 1.039 109 V HN 0.493 nan 8.190 nan 0.000 0.430 110 D N 1.493 121.865 120.400 -0.046 0.000 2.629 110 D HA 0.547 5.185 4.640 -0.003 0.000 0.250 110 D C -1.066 175.251 176.300 0.029 0.000 1.126 110 D CA -0.087 53.954 54.000 0.068 0.000 0.852 110 D CB 2.343 43.209 40.800 0.110 0.000 1.335 110 D HN 0.560 nan 8.370 nan 0.000 0.518 111 V N 2.476 122.411 119.914 0.036 0.000 2.448 111 V HA 0.695 4.813 4.120 -0.003 0.000 0.295 111 V C -1.301 174.757 176.094 -0.061 0.000 1.025 111 V CA -0.317 61.956 62.300 -0.044 0.000 0.859 111 V CB 1.547 33.314 31.823 -0.094 0.000 0.988 111 V HN 0.250 nan 8.190 nan 0.000 0.431 112 V N 8.626 128.395 119.914 -0.242 0.000 2.447 112 V HA 0.491 4.609 4.120 -0.003 0.000 0.292 112 V C -2.435 173.366 176.094 -0.488 0.000 1.021 112 V CA -1.526 60.515 62.300 -0.433 0.000 0.850 112 V CB 1.999 33.275 31.823 -0.912 0.000 1.005 112 V HN 0.859 nan 8.190 nan 0.000 0.426 113 P HA 0.315 nan 4.420 nan 0.000 0.271 113 P C -0.471 176.680 177.300 -0.248 0.000 1.216 113 P CA 0.166 63.130 63.100 -0.227 0.000 0.771 113 P CB 1.094 32.551 31.700 -0.406 0.000 0.864 114 C N 2.355 121.541 119.300 -0.190 0.000 3.320 114 C HA 0.567 5.025 4.460 -0.003 0.000 0.335 114 C C -1.086 173.822 174.990 -0.136 0.000 1.430 114 C CA -1.112 57.809 59.018 -0.161 0.000 1.271 114 C CB 0.364 28.084 27.740 -0.033 0.000 1.609 114 C HN 0.466 nan 8.230 nan 0.000 0.457 115 Y N 0.783 121.152 120.300 0.115 0.000 2.304 115 Y HA 0.448 4.996 4.550 -0.004 0.000 0.328 115 Y C 0.982 176.967 175.900 0.141 0.000 1.123 115 Y CA -0.028 58.144 58.100 0.119 0.000 1.218 115 Y CB 0.879 39.384 38.460 0.074 0.000 1.207 115 Y HN 0.669 nan 8.280 nan 0.000 0.495 116 K N 5.116 125.684 120.400 0.279 0.000 2.142 116 K HA 0.262 4.580 4.320 -0.003 0.000 0.250 116 K C -0.768 175.977 176.600 0.241 0.000 1.148 116 K CA -0.065 56.362 56.287 0.234 0.000 1.040 116 K CB -0.277 32.303 32.500 0.134 0.000 1.569 116 K HN 0.703 nan 8.250 nan 0.000 0.361 117 L N 2.557 123.954 121.223 0.289 0.000 2.490 117 L HA 0.166 4.505 4.340 -0.003 0.000 0.245 117 L C 1.260 178.348 176.870 0.364 0.000 1.185 117 L CA 0.082 55.050 54.840 0.214 0.000 0.813 117 L CB 0.660 42.736 42.059 0.030 0.000 1.233 117 L HN 0.481 nan 8.230 nan 0.000 0.489 118 K N -0.972 119.588 120.400 0.266 0.000 2.403 118 K HA 0.178 4.496 4.320 -0.003 0.000 0.199 118 K C -0.264 176.513 176.600 0.295 0.000 1.199 118 K CA -0.064 56.424 56.287 0.335 0.000 0.924 118 K CB 0.560 33.164 32.500 0.173 0.000 1.137 118 K HN 0.292 nan 8.250 nan 0.000 0.510 119 E N 1.728 121.982 120.200 0.089 0.000 2.146 119 E HA 0.127 4.475 4.350 -0.003 0.000 0.282 119 E C -2.191 174.278 176.600 -0.218 0.000 0.989 119 E CA -1.960 54.428 56.400 -0.019 0.000 0.799 119 E CB 1.584 31.279 29.700 -0.008 0.000 1.088 119 E HN -0.046 nan 8.360 nan 0.000 0.397 120 P HA -0.032 nan 4.420 nan 0.000 0.233 120 P C 0.027 177.206 177.300 -0.200 0.000 1.167 120 P CA 0.551 63.397 63.100 -0.423 0.000 0.770 120 P CB 0.391 31.827 31.700 -0.440 0.000 0.837 121 K N 1.340 121.667 120.400 -0.121 0.000 2.440 121 K HA -0.004 4.314 4.320 -0.003 0.000 0.270 121 K C 0.519 177.076 176.600 -0.073 0.000 0.980 121 K CA 0.181 56.425 56.287 -0.072 0.000 0.953 121 K CB -0.360 32.115 32.500 -0.042 0.000 0.925 121 K HN 0.060 nan 8.250 nan 0.000 0.497 122 N N 1.009 119.677 118.700 -0.053 0.000 2.688 122 N HA -0.249 4.489 4.740 -0.003 0.000 0.258 122 N C -0.034 175.438 175.510 -0.064 0.000 1.016 122 N CA 0.504 53.524 53.050 -0.049 0.000 0.747 122 N CB -1.050 37.411 38.487 -0.043 0.000 0.895 122 N HN 0.598 nan 8.380 nan 0.000 0.543 123 I N 0.075 120.606 120.570 -0.065 0.000 2.948 123 I HA -0.144 4.024 4.170 -0.003 0.000 0.290 123 I C 1.467 177.555 176.117 -0.047 0.000 1.226 123 I CA 0.805 62.065 61.300 -0.067 0.000 1.413 123 I CB 0.699 38.661 38.000 -0.062 0.000 1.352 123 I HN 0.285 nan 8.210 nan 0.000 0.597 124 K N 3.357 123.736 120.400 -0.035 0.000 2.253 124 K HA 0.065 4.383 4.320 -0.003 0.000 0.225 124 K C 0.592 177.259 176.600 0.111 0.000 1.037 124 K CA 0.205 56.469 56.287 -0.039 0.000 0.928 124 K CB 0.135 32.457 32.500 -0.298 0.000 1.057 124 K HN 0.722 nan 8.250 nan 0.000 0.462 125 S N -0.226 115.648 115.700 0.291 0.000 2.601 125 S HA 0.288 4.756 4.470 -0.003 0.000 0.271 125 S C 1.003 175.703 174.600 0.167 0.000 1.305 125 S CA -0.044 58.342 58.200 0.311 0.000 1.022 125 S CB 1.637 65.088 63.200 0.418 0.000 0.940 125 S HN 0.384 nan 8.310 nan 0.000 0.525 126 A N 2.439 125.358 122.820 0.164 0.000 2.024 126 A HA -0.029 4.289 4.320 -0.003 0.000 0.220 126 A C 1.902 179.428 177.584 -0.096 0.000 1.164 126 A CA 1.829 53.883 52.037 0.029 0.000 0.643 126 A CB -1.147 17.891 19.000 0.062 0.000 0.806 126 A HN 1.626 nan 8.150 nan 0.000 0.451 127 V N -3.715 116.058 119.914 -0.235 0.000 3.647 127 V HA 0.081 4.199 4.120 -0.003 0.000 0.279 127 V C 1.024 177.094 176.094 -0.040 0.000 1.314 127 V CA 0.956 63.140 62.300 -0.193 0.000 1.125 127 V CB -0.310 31.308 31.823 -0.341 0.000 0.907 127 V HN 0.227 nan 8.190 nan 0.000 0.434 128 D N 1.586 121.975 120.400 -0.017 0.000 2.311 128 D HA -0.127 4.511 4.640 -0.003 0.000 0.212 128 D C 2.217 178.475 176.300 -0.069 0.000 0.972 128 D CA 1.126 55.146 54.000 0.034 0.000 0.887 128 D CB -0.219 40.614 40.800 0.056 0.000 0.915 128 D HN 0.485 nan 8.370 nan 0.000 0.497 129 R N -0.249 120.124 120.500 -0.211 0.000 2.115 129 R HA -0.045 4.293 4.340 -0.003 0.000 0.230 129 R C 2.097 178.024 176.300 -0.622 0.000 1.111 129 R CA 1.143 56.996 56.100 -0.412 0.000 0.976 129 R CB -0.233 29.775 30.300 -0.486 0.000 0.870 129 R HN 0.124 nan 8.270 nan 0.000 0.445 130 T N 1.528 115.760 114.554 -0.536 0.000 2.684 130 T HA -0.087 4.261 4.350 -0.003 0.000 0.267 130 T C -1.100 173.425 174.700 -0.292 0.000 1.036 130 T CA 1.382 63.146 62.100 -0.560 0.000 1.148 130 T CB -0.887 67.707 68.868 -0.456 0.000 0.863 130 T HN 0.268 nan 8.240 nan 0.000 0.436 131 P HA -0.051 nan 4.420 nan 0.000 0.218 131 P C 1.002 178.367 177.300 0.107 0.000 1.149 131 P CA 1.096 64.209 63.100 0.021 0.000 0.817 131 P CB -0.239 31.554 31.700 0.154 0.000 0.785 132 F N -0.604 119.328 119.950 -0.029 0.000 2.367 132 F HA -0.025 4.501 4.527 -0.003 0.000 0.298 132 F C 2.653 178.557 175.800 0.173 0.000 1.094 132 F CA 0.925 58.961 58.000 0.060 0.000 1.409 132 F CB -1.272 37.739 39.000 0.018 0.000 1.064 132 F HN 0.078 nan 8.300 nan 0.000 0.528 133 H N -2.420 116.759 119.070 0.181 0.000 2.319 133 H HA -0.232 4.322 4.556 -0.003 0.000 0.299 133 H C 2.054 177.539 175.328 0.262 0.000 1.092 133 H CA 1.598 57.704 56.048 0.097 0.000 1.302 133 H CB -0.114 29.449 29.762 -0.333 0.000 1.373 133 H HN 0.222 nan 8.280 nan 0.000 0.497 134 H N 1.077 120.271 119.070 0.206 0.000 2.299 134 H HA -0.092 4.462 4.556 -0.003 0.000 0.302 134 H C 2.396 177.807 175.328 0.138 0.000 1.078 134 H CA 1.829 57.965 56.048 0.147 0.000 1.323 134 H CB 0.031 29.822 29.762 0.048 0.000 1.381 134 H HN 0.138 nan 8.280 nan 0.000 0.498 135 K N -0.611 119.861 120.400 0.120 0.000 2.107 135 K HA -0.268 4.050 4.320 -0.003 0.000 0.211 135 K C 2.185 178.823 176.600 0.064 0.000 1.049 135 K CA 2.025 58.320 56.287 0.012 0.000 0.927 135 K CB -0.681 31.767 32.500 -0.086 0.000 0.714 135 K HN 0.475 nan 8.250 nan 0.000 0.452 136 W N 0.614 121.934 121.300 0.035 0.000 2.418 136 W HA -0.120 4.538 4.660 -0.003 0.000 0.292 136 W C 1.780 178.320 176.519 0.035 0.000 1.213 136 W CA 0.706 58.091 57.345 0.066 0.000 1.283 136 W CB -0.032 29.520 29.460 0.153 0.000 1.119 136 W HN 0.156 nan 8.180 nan 0.000 0.542 137 L N 0.538 121.879 121.223 0.197 0.000 2.253 137 L HA 0.068 4.406 4.340 -0.003 0.000 0.205 137 L C 2.094 178.892 176.870 -0.119 0.000 1.078 137 L CA 1.614 56.508 54.840 0.089 0.000 0.805 137 L CB -1.320 40.916 42.059 0.294 0.000 0.963 137 L HN -0.014 nan 8.230 nan 0.000 0.459 138 E N -0.564 119.490 120.200 -0.243 0.000 2.351 138 E HA -0.350 3.998 4.350 -0.003 0.000 0.249 138 E C 1.725 178.223 176.600 -0.170 0.000 1.062 138 E CA 2.129 58.355 56.400 -0.290 0.000 1.066 138 E CB -0.719 28.808 29.700 -0.288 0.000 0.955 138 E HN 0.570 nan 8.360 nan 0.000 0.504 139 G N -1.153 107.543 108.800 -0.172 0.000 2.744 139 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.211 139 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.211 139 G C 1.266 176.073 174.900 -0.154 0.000 1.146 139 G CA 0.102 45.118 45.100 -0.141 0.000 0.787 139 G HN 0.058 nan 8.290 nan 0.000 0.534 140 R N -0.473 119.895 120.500 -0.220 0.000 2.092 140 R HA 0.039 4.377 4.340 -0.003 0.000 0.231 140 R C 2.115 178.338 176.300 -0.129 0.000 1.119 140 R CA 0.825 56.780 56.100 -0.242 0.000 0.970 140 R CB -0.245 29.778 30.300 -0.461 0.000 0.864 140 R HN 0.354 nan 8.270 nan 0.000 0.440 141 I N 1.341 121.861 120.570 -0.082 0.000 2.928 141 I HA -0.090 4.078 4.170 -0.003 0.000 0.266 141 I C 0.038 176.138 176.117 -0.028 0.000 1.234 141 I CA 0.560 61.847 61.300 -0.022 0.000 1.483 141 I CB -0.067 37.946 38.000 0.022 0.000 1.097 141 I HN -0.161 nan 8.210 nan 0.000 0.455 142 K N 1.570 121.941 120.400 -0.048 0.000 2.504 142 K HA 0.098 4.416 4.320 -0.003 0.000 0.278 142 K C 1.175 177.753 176.600 -0.037 0.000 1.025 142 K CA 1.039 57.300 56.287 -0.044 0.000 1.093 142 K CB -0.608 31.860 32.500 -0.053 0.000 0.873 142 K HN 0.486 nan 8.250 nan 0.000 0.483 143 G N 3.877 112.656 108.800 -0.035 0.000 3.586 143 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.212 143 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.212 143 G C 0.592 175.476 174.900 -0.027 0.000 1.411 143 G CA -0.159 44.922 45.100 -0.032 0.000 0.898 143 G HN 0.478 nan 8.290 nan 0.000 0.575 144 K N 2.616 123.008 120.400 -0.013 0.000 2.632 144 K HA 0.081 4.399 4.320 -0.003 0.000 0.196 144 K C 2.099 178.702 176.600 0.004 0.000 1.023 144 K CA 1.147 57.436 56.287 0.004 0.000 1.098 144 K CB -0.083 32.432 32.500 0.025 0.000 0.862 144 K HN 0.847 nan 8.250 nan 0.000 0.504 145 E N 0.116 120.305 120.200 -0.019 0.000 2.110 145 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 145 E C 1.073 177.638 176.600 -0.059 0.000 0.988 145 E CA 1.083 57.463 56.400 -0.033 0.000 0.804 145 E CB -0.552 29.113 29.700 -0.060 0.000 0.745 145 E HN 0.412 nan 8.360 nan 0.000 0.458 146 N N 0.965 119.622 118.700 -0.071 0.000 2.142 146 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 146 N C 1.794 177.260 175.510 -0.074 0.000 1.023 146 N CA 1.199 54.190 53.050 -0.097 0.000 0.852 146 N CB 0.066 38.492 38.487 -0.102 0.000 0.998 146 N HN 0.161 nan 8.380 nan 0.000 0.424 147 E N 0.526 120.716 120.200 -0.017 0.000 2.106 147 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 147 E C 2.147 178.810 176.600 0.105 0.000 0.984 147 E CA 0.567 56.998 56.400 0.053 0.000 0.806 147 E CB -0.292 29.462 29.700 0.090 0.000 0.750 147 E HN 0.210 nan 8.360 nan 0.000 0.458 148 V N 1.694 121.652 119.914 0.072 0.000 2.220 148 V HA -0.284 3.834 4.120 -0.003 0.000 0.246 148 V C 2.478 178.601 176.094 0.047 0.000 1.049 148 V CA 1.967 64.317 62.300 0.084 0.000 1.003 148 V CB -0.579 31.287 31.823 0.072 0.000 0.634 148 V HN 0.193 nan 8.190 nan 0.000 0.444 149 R N -0.616 119.871 120.500 -0.022 0.000 2.153 149 R HA -0.228 4.110 4.340 -0.003 0.000 0.252 149 R C 2.251 178.505 176.300 -0.076 0.000 1.158 149 R CA 1.785 57.840 56.100 -0.075 0.000 0.975 149 R CB -0.558 29.657 30.300 -0.142 0.000 0.871 149 R HN 0.445 nan 8.270 nan 0.000 0.450 150 L N -0.055 121.102 121.223 -0.110 0.000 2.056 150 L HA -0.196 4.142 4.340 -0.003 0.000 0.207 150 L C 2.336 179.271 176.870 0.109 0.000 1.078 150 L CA 0.620 55.314 54.840 -0.243 0.000 0.749 150 L CB -0.356 41.250 42.059 -0.754 0.000 0.901 150 L HN 0.196 nan 8.230 nan 0.000 0.433 151 L N 0.003 121.430 121.223 0.339 0.000 2.017 151 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 151 L C 2.442 179.446 176.870 0.223 0.000 1.073 151 L CA 1.859 56.969 54.840 0.450 0.000 0.745 151 L CB -0.540 41.686 42.059 0.278 0.000 0.894 151 L HN 0.102 nan 8.230 nan 0.000 0.432 152 K N -0.641 119.769 120.400 0.018 0.000 1.991 152 K HA -0.114 4.204 4.320 -0.003 0.000 0.212 152 K C 2.041 178.534 176.600 -0.179 0.000 1.049 152 K CA 1.410 57.518 56.287 -0.299 0.000 0.932 152 K CB -1.042 31.183 32.500 -0.459 0.000 0.717 152 K HN 0.514 nan 8.250 nan 0.000 0.441 153 G N 1.186 109.981 108.800 -0.009 0.000 2.505 153 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.220 153 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.220 153 G C 1.380 176.422 174.900 0.238 0.000 1.145 153 G CA 0.982 46.163 45.100 0.134 0.000 0.761 153 G HN 0.221 nan 8.290 nan 0.000 0.571 154 F N 1.056 121.075 119.950 0.114 0.000 2.102 154 F HA 0.018 4.543 4.527 -0.003 0.000 0.298 154 F C 2.540 178.304 175.800 -0.060 0.000 1.105 154 F CA 1.278 59.194 58.000 -0.139 0.000 1.239 154 F CB -0.320 38.679 39.000 -0.000 0.000 0.991 154 F HN 0.071 nan 8.300 nan 0.000 0.474 155 L N -0.045 121.211 121.223 0.056 0.000 2.093 155 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 155 L C 2.502 179.385 176.870 0.023 0.000 1.085 155 L CA 1.629 56.470 54.840 0.003 0.000 0.755 155 L CB -0.691 41.419 42.059 0.084 0.000 0.904 155 L HN 0.062 nan 8.230 nan 0.000 0.435 156 K N 0.316 120.730 120.400 0.024 0.000 2.097 156 K HA -0.147 4.171 4.320 -0.003 0.000 0.205 156 K C 2.098 178.694 176.600 -0.006 0.000 1.050 156 K CA 1.241 57.564 56.287 0.061 0.000 0.938 156 K CB -0.074 32.455 32.500 0.048 0.000 0.718 156 K HN 0.262 nan 8.250 nan 0.000 0.442 157 A N 0.977 123.766 122.820 -0.053 0.000 2.015 157 A HA -0.061 4.257 4.320 -0.003 0.000 0.219 157 A C 1.285 178.767 177.584 -0.170 0.000 1.163 157 A CA 1.167 53.146 52.037 -0.096 0.000 0.646 157 A CB -0.185 18.771 19.000 -0.074 0.000 0.806 157 A HN 0.351 nan 8.150 nan 0.000 0.448 158 N N -0.461 118.108 118.700 -0.218 0.000 2.251 158 N HA 0.168 4.906 4.740 -0.003 0.000 0.217 158 N C 0.864 176.315 175.510 -0.098 0.000 1.124 158 N CA 0.729 53.650 53.050 -0.215 0.000 0.843 158 N CB 0.472 38.749 38.487 -0.349 0.000 1.024 158 N HN 0.525 nan 8.380 nan 0.000 0.501 159 G N 2.040 110.809 108.800 -0.052 0.000 2.283 159 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.280 159 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.280 159 G C 0.513 175.436 174.900 0.038 0.000 1.029 159 G CA 0.698 45.794 45.100 -0.007 0.000 0.840 159 G HN 0.578 nan 8.290 nan 0.000 0.505 160 I N -3.864 116.761 120.570 0.093 0.000 3.621 160 I HA 0.506 4.674 4.170 -0.003 0.000 0.325 160 I C 0.069 176.357 176.117 0.284 0.000 1.554 160 I CA -1.190 60.208 61.300 0.163 0.000 1.053 160 I CB 0.263 38.389 38.000 0.209 0.000 1.302 160 I HN 0.017 nan 8.210 nan 0.000 0.518 161 Y N 2.679 123.035 120.300 0.092 0.000 2.323 161 Y HA 0.773 5.321 4.550 -0.003 0.000 0.331 161 Y C 0.453 176.402 175.900 0.082 0.000 1.092 161 Y CA 0.207 58.374 58.100 0.112 0.000 1.150 161 Y CB 1.123 39.636 38.460 0.089 0.000 1.200 161 Y HN 0.455 nan 8.280 nan 0.000 0.472 162 G N 2.489 110.980 108.800 -0.516 0.000 2.392 162 G HA2 0.386 4.344 3.960 -0.003 0.000 0.677 162 G HA3 0.386 4.344 3.960 -0.003 0.000 0.677 162 G C -0.715 174.041 174.900 -0.239 0.000 1.334 162 G CA -0.210 44.628 45.100 -0.437 0.000 0.961 162 G HN 1.263 nan 8.290 nan 0.000 0.616 163 A N -0.711 121.980 122.820 -0.216 0.000 2.140 163 A HA 0.561 4.879 4.320 -0.003 0.000 0.199 163 A C 1.059 178.494 177.584 -0.248 0.000 1.416 163 A CA 1.367 53.281 52.037 -0.204 0.000 1.018 163 A CB -0.268 18.626 19.000 -0.176 0.000 1.117 163 A HN 1.583 nan 8.150 nan 0.000 0.480 164 E N 0.316 120.391 120.200 -0.208 0.000 2.492 164 E HA -0.155 4.193 4.350 -0.003 0.000 0.266 164 E C -0.128 176.361 176.600 -0.186 0.000 1.047 164 E CA 0.328 56.608 56.400 -0.200 0.000 0.968 164 E CB 0.062 29.714 29.700 -0.080 0.000 0.960 164 E HN 0.554 nan 8.360 nan 0.000 0.452 165 Y N 1.015 121.310 120.300 -0.007 0.000 2.483 165 Y HA -0.166 4.382 4.550 -0.003 0.000 0.291 165 Y C 2.663 178.507 175.900 -0.094 0.000 1.143 165 Y CA 1.507 59.608 58.100 0.000 0.000 1.289 165 Y CB -0.164 38.346 38.460 0.082 0.000 0.983 165 Y HN 0.567 nan 8.280 nan 0.000 0.556 166 K N -0.169 120.154 120.400 -0.128 0.000 2.148 166 K HA -0.106 4.212 4.320 -0.003 0.000 0.204 166 K C 1.313 177.765 176.600 -0.247 0.000 1.050 166 K CA 1.417 57.397 56.287 -0.513 0.000 0.942 166 K CB 0.094 32.268 32.500 -0.543 0.000 0.724 166 K HN 0.165 nan 8.250 nan 0.000 0.446 167 V N -0.229 119.607 119.914 -0.129 0.000 3.359 167 V HA 0.108 4.226 4.120 -0.003 0.000 0.245 167 V C 0.243 176.302 176.094 -0.058 0.000 1.247 167 V CA -0.084 62.165 62.300 -0.085 0.000 1.145 167 V CB -0.182 31.596 31.823 -0.075 0.000 0.906 167 V HN 0.268 nan 8.190 nan 0.000 0.464 168 R N 1.047 121.509 120.500 -0.064 0.000 3.266 168 R HA -0.205 4.133 4.340 -0.003 0.000 0.245 168 R C 0.854 177.079 176.300 -0.125 0.000 0.941 168 R CA 0.425 56.479 56.100 -0.077 0.000 0.638 168 R CB -1.655 28.645 30.300 0.001 0.000 1.019 168 R HN 0.642 nan 8.270 nan 0.000 0.462 169 G N -0.201 108.521 108.800 -0.131 0.000 3.227 169 G HA2 0.535 4.493 3.960 -0.003 0.000 0.171 169 G HA3 0.535 4.493 3.960 -0.003 0.000 0.171 169 G C -0.635 174.098 174.900 -0.278 0.000 1.463 169 G CA -0.610 44.417 45.100 -0.121 0.000 1.016 169 G HN 0.098 nan 8.290 nan 0.000 0.594 170 F N 1.365 121.282 119.950 -0.054 0.000 2.426 170 F HA 0.429 4.954 4.527 -0.003 0.000 0.348 170 F C 1.005 176.768 175.800 -0.061 0.000 1.124 170 F CA -0.804 57.178 58.000 -0.031 0.000 1.008 170 F CB 1.855 40.857 39.000 0.003 0.000 1.139 170 F HN 0.362 nan 8.300 nan 0.000 0.452 171 S N 1.094 116.835 115.700 0.069 0.000 2.576 171 S HA 0.230 4.698 4.470 -0.003 0.000 0.272 171 S C 1.239 175.953 174.600 0.191 0.000 1.352 171 S CA -0.254 57.961 58.200 0.025 0.000 1.021 171 S CB 1.202 64.429 63.200 0.044 0.000 0.887 171 S HN 0.894 nan 8.310 nan 0.000 0.542 172 G N -0.445 108.485 108.800 0.217 0.000 2.920 172 G HA2 0.005 3.963 3.960 -0.003 0.000 0.208 172 G HA3 0.005 3.963 3.960 -0.003 0.000 0.208 172 G C 0.690 175.786 174.900 0.327 0.000 1.159 172 G CA 0.138 45.494 45.100 0.427 0.000 0.784 172 G HN 0.852 nan 8.290 nan 0.000 0.535 173 Y N 0.112 120.478 120.300 0.110 0.000 2.479 173 Y HA 0.348 4.896 4.550 -0.003 0.000 0.283 173 Y C 2.114 178.031 175.900 0.030 0.000 1.109 173 Y CA 0.010 58.132 58.100 0.036 0.000 1.239 173 Y CB -0.075 38.332 38.460 -0.088 0.000 1.108 173 Y HN 0.064 nan 8.280 nan 0.000 0.548 174 L N -0.842 120.362 121.223 -0.031 0.000 2.083 174 L HA -0.242 4.096 4.340 -0.003 0.000 0.209 174 L C 2.189 179.082 176.870 0.038 0.000 1.083 174 L CA 1.697 56.501 54.840 -0.060 0.000 0.752 174 L CB -0.637 41.487 42.059 0.108 0.000 0.899 174 L HN 0.402 nan 8.230 nan 0.000 0.433 175 C N 0.194 119.578 119.300 0.140 0.000 2.425 175 C HA -0.166 4.292 4.460 -0.003 0.000 0.277 175 C C 2.513 177.571 174.990 0.114 0.000 1.280 175 C CA 0.933 60.038 59.018 0.144 0.000 1.744 175 C CB -0.740 27.121 27.740 0.202 0.000 1.989 175 C HN 0.548 nan 8.230 nan 0.000 0.491 176 E N 0.340 120.591 120.200 0.086 0.000 2.072 176 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 176 E C 2.108 178.742 176.600 0.057 0.000 0.985 176 E CA 0.923 57.375 56.400 0.086 0.000 0.801 176 E CB -0.178 29.594 29.700 0.120 0.000 0.750 176 E HN 0.613 nan 8.360 nan 0.000 0.452 177 L N 0.726 121.906 121.223 -0.072 0.000 2.042 177 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 177 L C 2.463 179.374 176.870 0.067 0.000 1.076 177 L CA 0.979 55.778 54.840 -0.069 0.000 0.749 177 L CB -0.498 41.379 42.059 -0.303 0.000 0.893 177 L HN 0.196 nan 8.230 nan 0.000 0.432 178 L N -0.759 120.528 121.223 0.106 0.000 2.056 178 L HA -0.221 4.117 4.340 -0.003 0.000 0.207 178 L C 2.563 179.622 176.870 0.314 0.000 1.078 178 L CA 0.849 55.840 54.840 0.252 0.000 0.749 178 L CB -0.413 41.843 42.059 0.328 0.000 0.901 178 L HN 0.208 nan 8.230 nan 0.000 0.433 179 I N -0.631 120.076 120.570 0.229 0.000 2.202 179 I HA -0.210 3.958 4.170 -0.003 0.000 0.242 179 I C 2.613 178.836 176.117 0.176 0.000 1.091 179 I CA 1.239 62.662 61.300 0.205 0.000 1.368 179 I CB -0.950 37.144 38.000 0.157 0.000 1.058 179 I HN 0.023 nan 8.210 nan 0.000 0.410 180 V N 0.791 120.803 119.914 0.164 0.000 2.324 180 V HA -0.324 3.794 4.120 -0.003 0.000 0.250 180 V C 2.395 178.583 176.094 0.156 0.000 1.060 180 V CA 2.007 64.400 62.300 0.154 0.000 1.042 180 V CB -0.735 31.215 31.823 0.211 0.000 0.650 180 V HN 0.259 nan 8.190 nan 0.000 0.450 181 F N -0.223 119.726 119.950 -0.001 0.000 2.060 181 F HA -0.157 4.368 4.527 -0.003 0.000 0.295 181 F C 2.018 177.736 175.800 -0.137 0.000 1.120 181 F CA 1.709 59.629 58.000 -0.134 0.000 1.205 181 F CB -0.299 38.512 39.000 -0.315 0.000 0.986 181 F HN 0.190 nan 8.300 nan 0.000 0.470 182 Y N 0.278 120.684 120.300 0.177 0.000 2.466 182 Y HA 0.295 4.842 4.550 -0.003 0.000 0.272 182 Y C 1.925 177.835 175.900 0.017 0.000 1.169 182 Y CA 0.142 58.281 58.100 0.065 0.000 1.285 182 Y CB -0.017 38.548 38.460 0.176 0.000 1.078 182 Y HN 0.326 nan 8.280 nan 0.000 0.523 183 G N -0.012 108.873 108.800 0.141 0.000 2.990 183 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.225 183 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.225 183 G C 0.518 175.479 174.900 0.102 0.000 1.304 183 G CA 0.518 45.670 45.100 0.086 0.000 0.816 183 G HN 0.670 nan 8.290 nan 0.000 0.528 184 S N -1.192 114.584 115.700 0.127 0.000 2.671 184 S HA 0.684 5.152 4.470 -0.003 0.000 0.277 184 S C 0.462 175.148 174.600 0.143 0.000 1.165 184 S CA 0.363 58.637 58.200 0.123 0.000 0.822 184 S CB 1.416 64.668 63.200 0.087 0.000 1.150 184 S HN 1.246 nan 8.310 nan 0.000 0.479 185 F N 0.790 120.738 119.950 -0.003 0.000 2.126 185 F HA 0.042 4.567 4.527 -0.003 0.000 0.299 185 F C 1.797 177.535 175.800 -0.104 0.000 1.096 185 F CA 1.776 59.747 58.000 -0.049 0.000 1.255 185 F CB -0.193 38.763 39.000 -0.074 0.000 0.997 185 F HN 0.604 nan 8.300 nan 0.000 0.479 186 L N 0.076 121.327 121.223 0.046 0.000 2.109 186 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 186 L C 2.287 179.052 176.870 -0.174 0.000 1.086 186 L CA 1.693 56.495 54.840 -0.063 0.000 0.760 186 L CB -0.406 41.686 42.059 0.054 0.000 0.910 186 L HN 0.157 nan 8.230 nan 0.000 0.437 187 E N -1.017 119.113 120.200 -0.116 0.000 2.216 187 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 187 E C 1.816 178.205 176.600 -0.351 0.000 0.988 187 E CA 1.445 57.752 56.400 -0.155 0.000 0.834 187 E CB 0.084 29.774 29.700 -0.017 0.000 0.772 187 E HN 0.402 nan 8.360 nan 0.000 0.479 188 T N -0.480 113.904 114.554 -0.282 0.000 2.732 188 T HA -0.095 4.253 4.350 -0.003 0.000 0.261 188 T C 1.879 176.259 174.700 -0.533 0.000 1.040 188 T CA 1.288 63.194 62.100 -0.324 0.000 1.145 188 T CB -0.378 68.487 68.868 -0.005 0.000 0.866 188 T HN -0.000 nan 8.240 nan 0.000 0.427 189 V N 1.736 121.280 119.914 -0.618 0.000 2.332 189 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 189 V C 2.562 178.308 176.094 -0.579 0.000 1.055 189 V CA 1.570 63.453 62.300 -0.695 0.000 1.038 189 V CB -0.556 30.769 31.823 -0.831 0.000 0.651 189 V HN 0.451 nan 8.190 nan 0.000 0.450 190 K N 0.073 120.193 120.400 -0.466 0.000 2.020 190 K HA -0.213 4.105 4.320 -0.003 0.000 0.212 190 K C 1.965 178.316 176.600 -0.414 0.000 1.050 190 K CA 1.869 57.937 56.287 -0.366 0.000 0.929 190 K CB -0.284 32.053 32.500 -0.271 0.000 0.714 190 K HN 0.496 nan 8.250 nan 0.000 0.443 191 N N 0.058 118.418 118.700 -0.566 0.000 2.395 191 N HA -0.019 4.719 4.740 -0.003 0.000 0.175 191 N C 1.684 176.737 175.510 -0.761 0.000 1.029 191 N CA 0.688 53.434 53.050 -0.507 0.000 0.897 191 N CB 0.069 38.236 38.487 -0.533 0.000 0.991 191 N HN 0.138 nan 8.380 nan 0.000 0.441 192 A N 2.439 124.543 122.820 -1.194 0.000 1.927 192 A HA -0.213 4.106 4.320 -0.003 0.000 0.220 192 A C 2.182 179.167 177.584 -0.998 0.000 1.185 192 A CA 1.363 52.269 52.037 -1.885 0.000 0.639 192 A CB -0.600 17.504 19.000 -1.494 0.000 0.820 192 A HN 0.279 nan 8.150 nan 0.000 0.451 193 R N -0.424 119.697 120.500 -0.631 0.000 2.133 193 R HA -0.201 4.137 4.340 -0.003 0.000 0.247 193 R C 1.935 178.126 176.300 -0.181 0.000 1.151 193 R CA 1.805 57.699 56.100 -0.345 0.000 0.971 193 R CB -0.375 29.759 30.300 -0.277 0.000 0.866 193 R HN 0.703 nan 8.270 nan 0.000 0.447 194 R N -0.609 119.795 120.500 -0.160 0.000 2.317 194 R HA 0.061 4.399 4.340 -0.003 0.000 0.208 194 R C -0.184 176.255 176.300 0.232 0.000 0.914 194 R CA -0.255 55.864 56.100 0.031 0.000 1.060 194 R CB 0.082 30.410 30.300 0.045 0.000 1.015 194 R HN 0.032 nan 8.270 nan 0.000 0.498 195 W N 3.012 124.373 121.300 0.102 0.000 2.181 195 W HA 0.109 4.767 4.660 -0.003 0.000 0.335 195 W C 1.084 177.677 176.519 0.123 0.000 1.310 195 W CA -0.710 56.734 57.345 0.165 0.000 1.226 195 W CB 0.376 29.963 29.460 0.212 0.000 1.155 195 W HN 0.009 nan 8.180 nan 0.000 0.565 196 T N -0.659 114.120 114.554 0.375 0.000 2.919 196 T HA 0.438 4.786 4.350 -0.003 0.000 0.282 196 T C 1.139 175.977 174.700 0.230 0.000 1.020 196 T CA -0.897 61.348 62.100 0.241 0.000 0.994 196 T CB 1.424 70.400 68.868 0.179 0.000 1.180 196 T HN 0.511 nan 8.240 nan 0.000 0.566 197 R N 0.041 120.639 120.500 0.164 0.000 2.339 197 R HA 0.116 4.454 4.340 -0.003 0.000 0.199 197 R C 1.170 177.592 176.300 0.204 0.000 1.018 197 R CA 0.396 56.588 56.100 0.154 0.000 1.036 197 R CB -0.167 30.195 30.300 0.103 0.000 0.899 197 R HN 0.503 nan 8.270 nan 0.000 0.473 198 R N 0.502 121.117 120.500 0.193 0.000 2.476 198 R HA 0.151 4.489 4.340 -0.003 0.000 0.276 198 R C -0.273 176.104 176.300 0.128 0.000 0.941 198 R CA -0.089 56.100 56.100 0.149 0.000 1.088 198 R CB 0.883 31.242 30.300 0.099 0.000 1.216 198 R HN 0.052 nan 8.270 nan 0.000 0.533 199 T N 1.941 116.613 114.554 0.196 0.000 2.933 199 T HA 0.057 4.405 4.350 -0.003 0.000 0.306 199 T C 0.166 174.786 174.700 -0.133 0.000 1.045 199 T CA 0.531 62.689 62.100 0.095 0.000 1.143 199 T CB 1.283 70.261 68.868 0.183 0.000 1.003 199 T HN -0.163 nan 8.240 nan 0.000 0.540 200 V N 5.177 124.984 119.914 -0.179 0.000 2.409 200 V HA 0.396 4.514 4.120 -0.003 0.000 0.290 200 V C -0.027 175.885 176.094 -0.304 0.000 1.017 200 V CA -0.676 61.471 62.300 -0.255 0.000 0.841 200 V CB 1.376 33.095 31.823 -0.174 0.000 1.003 200 V HN 0.781 nan 8.190 nan 0.000 0.426 201 I N 4.154 124.455 120.570 -0.450 0.000 2.321 201 I HA 0.443 4.611 4.170 -0.003 0.000 0.291 201 I C -0.740 175.114 176.117 -0.440 0.000 0.998 201 I CA -0.080 60.893 61.300 -0.546 0.000 1.227 201 I CB 1.633 39.171 38.000 -0.771 0.000 1.368 201 I HN 0.560 nan 8.210 nan 0.000 0.466 202 D N 5.296 125.477 120.400 -0.365 0.000 2.505 202 D HA 0.367 5.005 4.640 -0.003 0.000 0.249 202 D C 0.264 176.494 176.300 -0.117 0.000 1.082 202 D CA -0.499 53.376 54.000 -0.209 0.000 0.839 202 D CB 2.346 43.082 40.800 -0.106 0.000 1.317 202 D HN 0.215 nan 8.370 nan 0.000 0.497 203 V N 2.524 122.395 119.914 -0.072 0.000 2.788 203 V HA 0.198 4.316 4.120 -0.003 0.000 0.241 203 V C 2.078 178.296 176.094 0.207 0.000 1.083 203 V CA 0.834 63.214 62.300 0.134 0.000 1.103 203 V CB -0.665 31.196 31.823 0.063 0.000 0.800 203 V HN 0.620 nan 8.190 nan 0.000 0.476 204 A N -0.548 122.339 122.820 0.113 0.000 2.255 204 A HA 0.057 4.375 4.320 -0.003 0.000 0.206 204 A C 1.818 179.482 177.584 0.133 0.000 1.193 204 A CA 1.024 53.173 52.037 0.187 0.000 0.794 204 A CB -0.274 18.803 19.000 0.129 0.000 0.794 204 A HN 0.496 nan 8.150 nan 0.000 0.481 205 K N -2.013 118.454 120.400 0.112 0.000 2.554 205 K HA 0.176 4.494 4.320 -0.003 0.000 0.211 205 K C 0.726 177.401 176.600 0.124 0.000 1.226 205 K CA 0.389 56.732 56.287 0.092 0.000 1.025 205 K CB 0.728 33.258 32.500 0.050 0.000 1.021 205 K HN 0.531 nan 8.250 nan 0.000 0.600 206 G N 3.117 112.047 108.800 0.215 0.000 2.393 206 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.299 206 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.299 206 G C -0.590 174.479 174.900 0.281 0.000 0.990 206 G CA 0.689 45.982 45.100 0.320 0.000 1.118 206 G HN 0.369 nan 8.290 nan 0.000 0.513 207 E N -0.806 119.559 120.200 0.276 0.000 2.165 207 E HA 0.400 4.748 4.350 -0.003 0.000 0.266 207 E C 0.321 177.039 176.600 0.197 0.000 0.889 207 E CA -1.006 55.503 56.400 0.183 0.000 0.756 207 E CB 1.990 31.737 29.700 0.078 0.000 1.131 207 E HN 0.115 nan 8.360 nan 0.000 0.411 208 V N 3.840 123.905 119.914 0.252 0.000 2.055 208 V HA 0.144 4.262 4.120 -0.003 0.000 0.248 208 V C 0.532 176.694 176.094 0.113 0.000 1.476 208 V CA 0.036 62.469 62.300 0.222 0.000 1.417 208 V CB -1.143 30.869 31.823 0.314 0.000 1.465 208 V HN 0.523 nan 8.190 nan 0.000 0.502 209 R N 2.614 123.134 120.500 0.033 0.000 2.674 209 R HA 0.654 4.992 4.340 -0.003 0.000 0.266 209 R C -0.041 176.255 176.300 -0.007 0.000 1.016 209 R CA -0.908 55.197 56.100 0.009 0.000 1.062 209 R CB 1.664 31.950 30.300 -0.024 0.000 1.142 209 R HN 0.666 nan 8.270 nan 0.000 0.517 210 K N -0.161 120.239 120.400 0.000 0.000 2.267 210 K HA 0.690 5.008 4.320 -0.003 0.000 0.246 210 K C -0.667 175.922 176.600 -0.019 0.000 0.954 210 K CA -0.536 55.755 56.287 0.006 0.000 0.824 210 K CB 2.111 34.635 32.500 0.041 0.000 1.167 210 K HN 0.600 nan 8.250 nan 0.000 0.431 211 G N 0.962 109.754 108.800 -0.014 0.000 2.894 211 G HA2 0.168 4.126 3.960 -0.003 0.000 0.164 211 G HA3 0.168 4.126 3.960 -0.003 0.000 0.164 211 G C -0.507 174.396 174.900 0.004 0.000 1.180 211 G CA -0.475 44.607 45.100 -0.030 0.000 0.997 211 G HN 0.503 nan 8.290 nan 0.000 0.572 212 E N 0.489 120.690 120.200 0.003 0.000 2.190 212 E HA 0.176 4.524 4.350 -0.003 0.000 0.191 212 E C 0.288 176.929 176.600 0.069 0.000 0.978 212 E CA 1.320 57.739 56.400 0.032 0.000 0.839 212 E CB 0.442 30.156 29.700 0.023 0.000 0.787 212 E HN 0.635 nan 8.360 nan 0.000 0.473 213 E N -1.210 119.049 120.200 0.098 0.000 2.429 213 E HA 0.247 4.595 4.350 -0.003 0.000 0.280 213 E C -1.068 175.637 176.600 0.175 0.000 1.068 213 E CA -0.848 55.636 56.400 0.139 0.000 0.837 213 E CB 0.029 29.807 29.700 0.130 0.000 1.357 213 E HN -0.123 nan 8.360 nan 0.000 0.455 214 F N 1.777 121.748 119.950 0.034 0.000 2.546 214 F HA 0.320 4.845 4.527 -0.004 0.000 0.388 214 F C -0.848 174.946 175.800 -0.009 0.000 1.051 214 F CA 0.264 58.257 58.000 -0.012 0.000 1.130 214 F CB -0.043 38.926 39.000 -0.051 0.000 1.044 214 F HN 0.444 nan 8.300 nan 0.000 0.553 215 F N 6.973 126.521 119.950 -0.670 0.000 2.949 215 F HA 0.408 4.933 4.527 -0.004 0.000 0.376 215 F C -1.361 174.082 175.800 -0.595 0.000 1.205 215 F CA -0.933 56.778 58.000 -0.482 0.000 1.155 215 F CB 0.701 39.542 39.000 -0.264 0.000 1.495 215 F HN 0.022 nan 8.300 nan 0.000 0.551 216 V N 6.094 125.719 119.914 -0.481 0.000 2.432 216 V HA 0.218 4.336 4.120 -0.003 0.000 0.271 216 V C -0.003 175.999 176.094 -0.153 0.000 1.046 216 V CA -0.576 61.493 62.300 -0.385 0.000 0.945 216 V CB 1.178 32.742 31.823 -0.433 0.000 0.992 216 V HN 0.485 nan 8.190 nan 0.000 0.471 217 V N 3.101 122.967 119.914 -0.080 0.000 2.432 217 V HA 0.440 4.558 4.120 -0.003 0.000 0.275 217 V C 0.245 176.266 176.094 -0.121 0.000 1.043 217 V CA -0.578 61.724 62.300 0.004 0.000 0.925 217 V CB 1.471 33.301 31.823 0.011 0.000 0.985 217 V HN 0.870 nan 8.190 nan 0.000 0.466 218 D N 5.980 126.333 120.400 -0.078 0.000 2.414 218 D HA 0.196 4.834 4.640 -0.003 0.000 0.242 218 D C -1.732 174.457 176.300 -0.185 0.000 1.129 218 D CA -1.177 52.759 54.000 -0.107 0.000 0.885 218 D CB 2.221 43.039 40.800 0.029 0.000 1.198 218 D HN 0.459 nan 8.370 nan 0.000 0.437 219 P HA -0.104 nan 4.420 nan 0.000 0.216 219 P C 1.328 178.481 177.300 -0.244 0.000 1.153 219 P CA 0.729 63.536 63.100 -0.490 0.000 0.844 219 P CB 0.197 31.069 31.700 -1.381 0.000 0.787 220 V N -2.000 117.824 119.914 -0.149 0.000 3.129 220 V HA 0.041 4.159 4.120 -0.003 0.000 0.259 220 V C 0.704 176.804 176.094 0.010 0.000 1.116 220 V CA 0.960 63.276 62.300 0.027 0.000 1.127 220 V CB -0.935 30.997 31.823 0.183 0.000 0.742 220 V HN 0.063 nan 8.190 nan 0.000 0.474 221 D N 0.411 120.811 120.400 -0.000 0.000 2.358 221 D HA 0.167 4.805 4.640 -0.003 0.000 0.253 221 D C 1.333 177.635 176.300 0.004 0.000 1.288 221 D CA -0.206 53.792 54.000 -0.003 0.000 0.950 221 D CB 1.233 42.033 40.800 -0.001 0.000 1.197 221 D HN 0.495 nan 8.370 nan 0.000 0.550 222 E N 2.088 122.283 120.200 -0.008 0.000 2.136 222 E HA -0.263 4.085 4.350 -0.003 0.000 0.202 222 E C 1.019 177.640 176.600 0.034 0.000 1.019 222 E CA 0.786 57.181 56.400 -0.008 0.000 0.819 222 E CB 0.064 29.750 29.700 -0.022 0.000 0.739 222 E HN 0.145 nan 8.360 nan 0.000 0.458 223 K N 0.510 120.937 120.400 0.046 0.000 2.487 223 K HA 0.077 4.395 4.320 -0.003 0.000 0.192 223 K C 0.463 177.169 176.600 0.178 0.000 1.027 223 K CA -0.027 56.319 56.287 0.099 0.000 1.054 223 K CB 0.192 32.722 32.500 0.051 0.000 0.824 223 K HN -0.045 nan 8.250 nan 0.000 0.510 224 R N 1.972 122.544 120.500 0.120 0.000 2.254 224 R HA 0.092 4.430 4.340 -0.003 0.000 0.318 224 R C -0.521 175.748 176.300 -0.051 0.000 1.031 224 R CA -0.288 55.837 56.100 0.042 0.000 0.905 224 R CB 0.443 30.761 30.300 0.030 0.000 1.050 224 R HN -0.073 nan 8.270 nan 0.000 0.456 225 N N 3.992 122.501 118.700 -0.318 0.000 2.602 225 N HA 0.020 4.758 4.740 -0.003 0.000 0.238 225 N C 0.832 176.118 175.510 -0.372 0.000 1.084 225 N CA -0.072 52.550 53.050 -0.712 0.000 0.952 225 N CB 0.742 38.517 38.487 -1.186 0.000 1.244 225 N HN 0.299 nan 8.380 nan 0.000 0.512 226 V N 2.235 121.996 119.914 -0.254 0.000 2.594 226 V HA -0.161 3.957 4.120 -0.003 0.000 0.253 226 V C 1.782 177.783 176.094 -0.155 0.000 1.069 226 V CA 1.990 64.209 62.300 -0.135 0.000 1.082 226 V CB -0.752 31.002 31.823 -0.114 0.000 0.680 226 V HN 0.709 nan 8.190 nan 0.000 0.469 227 A N -0.638 122.043 122.820 -0.231 0.000 2.415 227 A HA 0.612 4.930 4.320 -0.003 0.000 0.248 227 A C 2.094 179.567 177.584 -0.186 0.000 1.299 227 A CA 0.696 52.631 52.037 -0.170 0.000 0.899 227 A CB -0.268 18.697 19.000 -0.058 0.000 0.997 227 A HN 0.432 nan 8.150 nan 0.000 0.506 228 A N 1.123 123.801 122.820 -0.236 0.000 1.892 228 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 228 A C 1.868 179.375 177.584 -0.129 0.000 1.188 228 A CA 2.113 54.025 52.037 -0.207 0.000 0.631 228 A CB -0.476 18.405 19.000 -0.197 0.000 0.822 228 A HN 0.516 nan 8.150 nan 0.000 0.447 229 N N -0.919 117.696 118.700 -0.141 0.000 2.461 229 N HA 0.032 4.770 4.740 -0.003 0.000 0.188 229 N C 0.150 175.581 175.510 -0.132 0.000 1.134 229 N CA -0.139 52.834 53.050 -0.128 0.000 0.878 229 N CB -0.528 37.830 38.487 -0.215 0.000 0.972 229 N HN 0.367 nan 8.380 nan 0.000 0.456 230 L N 1.736 122.850 121.223 -0.181 0.000 2.500 230 L HA 0.136 4.474 4.340 -0.003 0.000 0.272 230 L C 0.348 177.131 176.870 -0.144 0.000 1.149 230 L CA -0.196 54.493 54.840 -0.251 0.000 0.897 230 L CB -0.006 41.800 42.059 -0.423 0.000 1.178 230 L HN 0.140 nan 8.230 nan 0.000 0.473 231 S N 4.398 120.033 115.700 -0.107 0.000 2.576 231 S HA 0.100 4.568 4.470 -0.003 0.000 0.276 231 S C 1.130 175.700 174.600 -0.050 0.000 1.339 231 S CA -0.340 57.835 58.200 -0.043 0.000 1.039 231 S CB 0.841 64.033 63.200 -0.012 0.000 0.902 231 S HN 0.794 nan 8.310 nan 0.000 0.516 232 L N 1.608 122.819 121.223 -0.019 0.000 2.013 232 L HA -0.108 4.230 4.340 -0.003 0.000 0.212 232 L C 1.751 178.616 176.870 -0.008 0.000 1.073 232 L CA 2.154 56.987 54.840 -0.012 0.000 0.753 232 L CB -1.097 40.969 42.059 0.011 0.000 0.890 232 L HN 0.785 nan 8.230 nan 0.000 0.432 233 D N -0.644 119.755 120.400 -0.003 0.000 2.178 233 D HA -0.170 4.468 4.640 -0.003 0.000 0.201 233 D C 1.913 178.225 176.300 0.020 0.000 0.980 233 D CA 1.540 55.542 54.000 0.003 0.000 0.842 233 D CB -0.291 40.505 40.800 -0.007 0.000 0.948 233 D HN 0.573 nan 8.370 nan 0.000 0.472 234 N N -0.232 118.476 118.700 0.013 0.000 2.333 234 N HA -0.033 4.705 4.740 -0.003 0.000 0.178 234 N C 1.744 177.330 175.510 0.126 0.000 1.018 234 N CA -0.021 53.061 53.050 0.053 0.000 0.882 234 N CB 0.129 38.620 38.487 0.007 0.000 0.984 234 N HN -0.003 nan 8.380 nan 0.000 0.434 235 L N 1.043 122.283 121.223 0.029 0.000 2.046 235 L HA -0.017 4.321 4.340 -0.003 0.000 0.208 235 L C 2.073 179.045 176.870 0.170 0.000 1.077 235 L CA 1.336 56.221 54.840 0.074 0.000 0.747 235 L CB -0.494 41.450 42.059 -0.192 0.000 0.896 235 L HN 0.075 nan 8.230 nan 0.000 0.432 236 A N -0.444 122.432 122.820 0.093 0.000 1.933 236 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 236 A C 2.424 180.082 177.584 0.123 0.000 1.175 236 A CA 1.767 53.859 52.037 0.091 0.000 0.628 236 A CB -0.529 18.496 19.000 0.041 0.000 0.814 236 A HN 0.493 nan 8.150 nan 0.000 0.444 237 R N -2.082 118.501 120.500 0.138 0.000 2.092 237 R HA -0.027 4.311 4.340 -0.003 0.000 0.231 237 R C 1.895 178.332 176.300 0.229 0.000 1.119 237 R CA 1.409 57.601 56.100 0.153 0.000 0.970 237 R CB -0.380 29.991 30.300 0.118 0.000 0.864 237 R HN 0.599 nan 8.270 nan 0.000 0.440 238 F N 0.872 120.910 119.950 0.146 0.000 2.084 238 F HA -0.153 4.372 4.527 -0.003 0.000 0.296 238 F C 1.972 177.819 175.800 0.078 0.000 1.111 238 F CA 1.417 59.503 58.000 0.144 0.000 1.224 238 F CB -0.536 38.636 39.000 0.287 0.000 0.991 238 F HN -0.139 nan 8.300 nan 0.000 0.471 239 V N -1.150 118.725 119.914 -0.065 0.000 2.913 239 V HA -0.203 3.915 4.120 -0.003 0.000 0.260 239 V C 2.383 178.384 176.094 -0.154 0.000 1.098 239 V CA 2.342 64.489 62.300 -0.256 0.000 1.121 239 V CB -1.188 30.609 31.823 -0.044 0.000 0.714 239 V HN 0.627 nan 8.190 nan 0.000 0.487 240 H N -0.881 118.127 119.070 -0.103 0.000 2.465 240 H HA 0.111 4.665 4.556 -0.003 0.000 0.289 240 H C 2.111 177.418 175.328 -0.036 0.000 1.022 240 H CA 1.205 57.218 56.048 -0.057 0.000 1.340 240 H CB 0.427 30.182 29.762 -0.011 0.000 1.437 240 H HN 0.392 nan 8.280 nan 0.000 0.539 241 L N 0.871 122.082 121.223 -0.021 0.000 2.093 241 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 241 L C 2.759 179.650 176.870 0.035 0.000 1.085 241 L CA 0.973 55.837 54.840 0.041 0.000 0.755 241 L CB -1.369 40.725 42.059 0.058 0.000 0.904 241 L HN 0.390 nan 8.230 nan 0.000 0.435 242 C N -0.521 118.658 119.300 -0.202 0.000 2.413 242 C HA -0.185 4.273 4.460 -0.003 0.000 0.276 242 C C 2.815 177.677 174.990 -0.213 0.000 1.236 242 C CA 0.588 59.426 59.018 -0.299 0.000 1.735 242 C CB -0.823 26.517 27.740 -0.666 0.000 2.031 242 C HN 0.472 nan 8.230 nan 0.000 0.474 243 R N 0.471 120.820 120.500 -0.253 0.000 2.127 243 R HA -0.133 4.205 4.340 -0.003 0.000 0.238 243 R C 2.152 178.336 176.300 -0.193 0.000 1.134 243 R CA 1.308 57.275 56.100 -0.223 0.000 0.975 243 R CB -0.265 29.896 30.300 -0.232 0.000 0.865 243 R HN 0.669 nan 8.270 nan 0.000 0.447 244 E N -0.344 119.742 120.200 -0.191 0.000 2.051 244 E HA -0.157 4.191 4.350 -0.003 0.000 0.189 244 E C 1.689 178.262 176.600 -0.046 0.000 0.979 244 E CA 0.802 57.151 56.400 -0.084 0.000 0.803 244 E CB -0.096 29.603 29.700 -0.002 0.000 0.761 244 E HN 0.204 nan 8.360 nan 0.000 0.451 245 F N 1.486 121.322 119.950 -0.189 0.000 2.095 245 F HA -0.261 4.264 4.527 -0.003 0.000 0.298 245 F C 2.283 177.860 175.800 -0.371 0.000 1.104 245 F CA 1.386 59.075 58.000 -0.518 0.000 1.232 245 F CB -0.041 38.712 39.000 -0.411 0.000 0.987 245 F HN -0.036 nan 8.300 nan 0.000 0.475 246 M N 0.156 119.656 119.600 -0.166 0.000 2.108 246 M HA -0.221 4.257 4.480 -0.003 0.000 0.261 246 M C 2.128 178.271 176.300 -0.262 0.000 1.066 246 M CA 1.705 56.880 55.300 -0.208 0.000 1.107 246 M CB -1.232 31.284 32.600 -0.140 0.000 1.356 246 M HN 0.297 nan 8.290 nan 0.000 0.406 247 E N -0.344 119.726 120.200 -0.217 0.000 2.106 247 E HA 0.003 4.351 4.350 -0.003 0.000 0.192 247 E C 0.269 176.746 176.600 -0.205 0.000 0.984 247 E CA 0.843 57.137 56.400 -0.176 0.000 0.806 247 E CB 0.160 29.787 29.700 -0.122 0.000 0.750 247 E HN 0.367 nan 8.360 nan 0.000 0.458 248 A N 1.951 124.606 122.820 -0.276 0.000 2.943 248 A HA 0.362 4.680 4.320 -0.003 0.000 0.327 248 A C -2.695 174.587 177.584 -0.503 0.000 1.141 248 A CA -1.318 50.555 52.037 -0.273 0.000 0.773 248 A CB 0.506 19.436 19.000 -0.117 0.000 1.143 248 A HN -0.127 nan 8.150 nan 0.000 0.463 249 P HA 0.333 nan 4.420 nan 0.000 0.271 249 P C -0.058 176.955 177.300 -0.479 0.000 1.226 249 P CA 0.390 62.834 63.100 -1.092 0.000 0.765 249 P CB 1.369 32.519 31.700 -0.916 0.000 0.835 250 S N 2.420 117.948 115.700 -0.288 0.000 2.588 250 S HA 0.335 4.803 4.470 -0.003 0.000 0.275 250 S C 0.501 175.349 174.600 0.413 0.000 1.130 250 S CA -0.643 57.645 58.200 0.147 0.000 0.855 250 S CB 0.865 64.256 63.200 0.318 0.000 1.116 250 S HN 0.232 nan 8.310 nan 0.000 0.472 251 L N 3.834 125.257 121.223 0.332 0.000 2.201 251 L HA 0.284 4.622 4.340 -0.003 0.000 0.212 251 L C 2.173 179.303 176.870 0.433 0.000 1.105 251 L CA 2.351 57.413 54.840 0.369 0.000 0.775 251 L CB -0.862 41.319 42.059 0.204 0.000 0.913 251 L HN 0.915 nan 8.230 nan 0.000 0.440 252 G N -1.841 107.187 108.800 0.379 0.000 2.708 252 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.210 252 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.210 252 G C 0.936 175.935 174.900 0.164 0.000 1.141 252 G CA 0.165 45.405 45.100 0.233 0.000 0.788 252 G HN 0.400 nan 8.290 nan 0.000 0.531 253 F N -1.153 118.910 119.950 0.188 0.000 2.727 253 F HA 0.406 4.931 4.527 -0.003 0.000 0.302 253 F C 1.234 176.888 175.800 -0.244 0.000 1.097 253 F CA -0.323 57.691 58.000 0.023 0.000 1.330 253 F CB 0.284 39.463 39.000 0.299 0.000 1.084 253 F HN 0.119 nan 8.300 nan 0.000 0.578 254 F N -1.261 118.864 119.950 0.290 0.000 2.784 254 F HA 0.229 4.754 4.527 -0.003 0.000 0.323 254 F C 1.015 176.858 175.800 0.071 0.000 1.085 254 F CA -0.311 57.788 58.000 0.164 0.000 1.196 254 F CB 0.169 39.256 39.000 0.144 0.000 1.053 254 F HN -0.484 nan 8.300 nan 0.000 0.578 255 K N 4.116 124.647 120.400 0.218 0.000 2.363 255 K HA 0.151 4.469 4.320 -0.003 0.000 0.289 255 K C -2.476 174.134 176.600 0.017 0.000 1.063 255 K CA -1.561 54.791 56.287 0.108 0.000 0.967 255 K CB 0.350 32.908 32.500 0.097 0.000 0.987 255 K HN -0.116 nan 8.250 nan 0.000 0.473 256 P HA -0.022 nan 4.420 nan 0.000 0.258 256 P C -0.485 176.734 177.300 -0.136 0.000 1.187 256 P CA 0.302 63.343 63.100 -0.098 0.000 0.767 256 P CB 0.328 31.956 31.700 -0.120 0.000 0.770 257 K N 3.038 123.350 120.400 -0.147 0.000 2.379 257 K HA 0.101 4.419 4.320 -0.003 0.000 0.284 257 K C -0.122 176.399 176.600 -0.131 0.000 1.044 257 K CA -0.149 56.072 56.287 -0.110 0.000 0.974 257 K CB 0.071 32.502 32.500 -0.114 0.000 0.962 257 K HN 0.553 nan 8.250 nan 0.000 0.474 258 H N 3.625 122.683 119.070 -0.020 0.000 2.504 258 H HA 0.170 4.724 4.556 -0.003 0.000 0.322 258 H C -1.854 173.462 175.328 -0.020 0.000 1.055 258 H CA -2.107 53.932 56.048 -0.014 0.000 1.231 258 H CB 1.085 30.846 29.762 -0.003 0.000 1.417 258 H HN 0.394 nan 8.280 nan 0.000 0.472 259 P HA 0.038 nan 4.420 nan 0.000 0.230 259 P C -0.632 176.697 177.300 0.048 0.000 1.791 259 P CA -0.490 62.648 63.100 0.064 0.000 1.020 259 P CB -0.405 31.315 31.700 0.034 0.000 1.977 260 L N 1.365 122.610 121.223 0.037 0.000 2.852 260 L HA -0.136 4.202 4.340 -0.003 0.000 0.281 260 L C 1.051 177.912 176.870 -0.015 0.000 1.110 260 L CA 1.071 55.905 54.840 -0.011 0.000 1.030 260 L CB -1.296 40.757 42.059 -0.010 0.000 1.405 260 L HN 0.292 nan 8.230 nan 0.000 0.464 261 E N 2.537 122.724 120.200 -0.022 0.000 2.485 261 E HA 0.072 4.420 4.350 -0.003 0.000 0.266 261 E C 0.194 176.779 176.600 -0.026 0.000 1.090 261 E CA 0.262 56.649 56.400 -0.022 0.000 0.987 261 E CB 0.702 30.390 29.700 -0.021 0.000 0.974 261 E HN 0.520 nan 8.360 nan 0.000 0.455 262 I N 0.499 121.049 120.570 -0.033 0.000 2.648 262 I HA 0.149 4.317 4.170 -0.003 0.000 0.304 262 I C -0.617 175.473 176.117 -0.044 0.000 1.009 262 I CA -1.039 60.235 61.300 -0.043 0.000 1.114 262 I CB 1.284 39.247 38.000 -0.061 0.000 1.293 262 I HN 0.432 nan 8.210 nan 0.000 0.449 263 E N 7.120 127.293 120.200 -0.045 0.000 2.376 263 E HA 0.103 4.451 4.350 -0.003 0.000 0.266 263 E C -2.040 174.527 176.600 -0.055 0.000 1.009 263 E CA -1.112 55.267 56.400 -0.035 0.000 0.902 263 E CB -0.020 29.663 29.700 -0.028 0.000 0.972 263 E HN 0.383 nan 8.360 nan 0.000 0.439 264 P HA -0.241 nan 4.420 nan 0.000 0.219 264 P C 0.918 178.202 177.300 -0.027 0.000 1.144 264 P CA 1.263 64.375 63.100 0.019 0.000 0.806 264 P CB 0.308 32.070 31.700 0.103 0.000 0.771 265 E N -0.756 119.425 120.200 -0.030 0.000 2.166 265 E HA -0.036 4.312 4.350 -0.003 0.000 0.192 265 E C 2.100 178.654 176.600 -0.076 0.000 0.967 265 E CA 0.534 56.917 56.400 -0.028 0.000 0.840 265 E CB -0.443 29.257 29.700 -0.001 0.000 0.795 265 E HN -0.080 nan 8.360 nan 0.000 0.470 266 R N -0.124 120.322 120.500 -0.090 0.000 2.189 266 R HA -0.026 4.312 4.340 -0.003 0.000 0.218 266 R C 1.743 177.945 176.300 -0.163 0.000 1.074 266 R CA 0.615 56.656 56.100 -0.098 0.000 0.991 266 R CB -0.068 30.188 30.300 -0.074 0.000 0.883 266 R HN 0.247 nan 8.270 nan 0.000 0.457 267 L N 0.991 122.054 121.223 -0.268 0.000 2.044 267 L HA -0.071 4.267 4.340 -0.003 0.000 0.205 267 L C 2.437 178.965 176.870 -0.569 0.000 1.075 267 L CA 1.583 56.146 54.840 -0.461 0.000 0.747 267 L CB -0.660 40.994 42.059 -0.675 0.000 0.903 267 L HN 0.036 nan 8.230 nan 0.000 0.435 268 R N -0.310 119.866 120.500 -0.540 0.000 2.096 268 R HA -0.226 4.112 4.340 -0.003 0.000 0.240 268 R C 2.364 178.616 176.300 -0.080 0.000 1.139 268 R CA 1.778 57.747 56.100 -0.218 0.000 0.952 268 R CB -0.269 30.053 30.300 0.037 0.000 0.854 268 R HN 0.293 nan 8.270 nan 0.000 0.436 269 K N 0.493 120.844 120.400 -0.081 0.000 2.103 269 K HA -0.142 4.176 4.320 -0.003 0.000 0.207 269 K C 2.129 178.706 176.600 -0.039 0.000 1.048 269 K CA 1.238 57.502 56.287 -0.038 0.000 0.930 269 K CB -0.126 32.352 32.500 -0.037 0.000 0.716 269 K HN 0.194 nan 8.250 nan 0.000 0.444 270 I N 0.307 120.830 120.570 -0.077 0.000 2.252 270 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 270 I C 2.091 178.193 176.117 -0.024 0.000 1.102 270 I CA 0.705 61.970 61.300 -0.057 0.000 1.385 270 I CB 0.075 38.023 38.000 -0.087 0.000 1.064 270 I HN -0.082 nan 8.210 nan 0.000 0.414 271 V N 1.224 121.125 119.914 -0.022 0.000 2.548 271 V HA -0.227 3.891 4.120 -0.003 0.000 0.249 271 V C 2.313 178.450 176.094 0.070 0.000 1.055 271 V CA 2.027 64.358 62.300 0.051 0.000 1.065 271 V CB -0.780 31.126 31.823 0.137 0.000 0.681 271 V HN 0.593 nan 8.190 nan 0.000 0.462 272 E N 0.778 121.014 120.200 0.060 0.000 2.216 272 E HA -0.230 4.118 4.350 -0.003 0.000 0.192 272 E C 1.948 178.573 176.600 0.041 0.000 0.988 272 E CA 1.251 57.687 56.400 0.060 0.000 0.834 272 E CB -0.282 29.454 29.700 0.060 0.000 0.772 272 E HN 0.632 nan 8.360 nan 0.000 0.479 273 E N 1.536 121.752 120.200 0.026 0.000 2.072 273 E HA -0.143 4.205 4.350 -0.003 0.000 0.191 273 E C 2.014 178.629 176.600 0.025 0.000 0.985 273 E CA 1.417 57.828 56.400 0.019 0.000 0.801 273 E CB 0.066 29.770 29.700 0.006 0.000 0.750 273 E HN 0.284 nan 8.360 nan 0.000 0.452 274 R N -0.854 119.664 120.500 0.031 0.000 2.193 274 R HA 0.132 4.470 4.340 -0.003 0.000 0.213 274 R C 1.399 177.729 176.300 0.050 0.000 1.055 274 R CA 0.601 56.724 56.100 0.038 0.000 0.995 274 R CB -0.051 30.274 30.300 0.042 0.000 0.893 274 R HN 0.315 nan 8.270 nan 0.000 0.459 275 G N 1.908 110.742 108.800 0.056 0.000 2.198 275 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.260 275 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.260 275 G C 0.245 175.191 174.900 0.077 0.000 1.025 275 G CA 0.826 45.964 45.100 0.063 0.000 0.769 275 G HN 0.502 nan 8.290 nan 0.000 0.507 276 T N -2.954 111.655 114.554 0.091 0.000 2.948 276 T HA 0.819 5.167 4.350 -0.003 0.000 0.285 276 T C 0.193 174.975 174.700 0.136 0.000 1.019 276 T CA 0.078 62.244 62.100 0.110 0.000 1.013 276 T CB 2.305 71.240 68.868 0.111 0.000 1.117 276 T HN 1.638 nan 8.240 nan 0.000 0.533 277 A N 1.551 124.468 122.820 0.160 0.000 2.294 277 A HA 0.614 4.932 4.320 -0.003 0.000 0.316 277 A C 0.326 178.091 177.584 0.302 0.000 1.359 277 A CA -0.770 51.391 52.037 0.207 0.000 0.956 277 A CB -0.616 18.485 19.000 0.168 0.000 1.155 277 A HN 1.432 nan 8.150 nan 0.000 0.544 278 V N 1.733 121.815 119.914 0.279 0.000 2.435 278 V HA 0.964 5.082 4.120 -0.003 0.000 0.290 278 V C -0.603 175.677 176.094 0.309 0.000 1.030 278 V CA -0.735 61.708 62.300 0.239 0.000 0.881 278 V CB 0.117 32.066 31.823 0.210 0.000 0.983 278 V HN 1.093 nan 8.190 nan 0.000 0.445 279 F N 2.099 122.133 119.950 0.139 0.000 2.741 279 F HA 1.013 5.538 4.527 -0.004 0.000 0.313 279 F C -0.541 175.385 175.800 0.211 0.000 1.153 279 F CA -0.712 57.357 58.000 0.115 0.000 0.931 279 F CB 1.052 40.097 39.000 0.075 0.000 1.335 279 F HN 0.882 nan 8.300 nan 0.000 0.460 280 A N 0.921 123.916 122.820 0.291 0.000 2.498 280 A HA 0.764 5.082 4.320 -0.003 0.000 0.298 280 A C -1.574 176.254 177.584 0.407 0.000 1.075 280 A CA -0.453 51.745 52.037 0.268 0.000 0.714 280 A CB 1.696 20.843 19.000 0.244 0.000 1.299 280 A HN 2.049 nan 8.150 nan 0.000 0.407 281 V N 0.814 120.981 119.914 0.422 0.000 2.370 281 V HA 0.719 4.837 4.120 -0.003 0.000 0.283 281 V C -0.321 175.990 176.094 0.361 0.000 1.023 281 V CA -0.431 62.116 62.300 0.412 0.000 0.857 281 V CB 1.057 33.109 31.823 0.383 0.000 0.985 281 V HN 0.927 nan 8.190 nan 0.000 0.443 282 K N 6.518 127.064 120.400 0.243 0.000 2.221 282 K HA 0.741 5.059 4.320 -0.003 0.000 0.258 282 K C -1.341 175.317 176.600 0.097 0.000 0.944 282 K CA -0.613 55.639 56.287 -0.059 0.000 0.823 282 K CB 1.635 34.016 32.500 -0.197 0.000 1.113 282 K HN 0.847 nan 8.250 nan 0.000 0.431 283 F N -0.608 119.307 119.950 -0.059 0.000 2.711 283 F HA 0.477 5.003 4.527 -0.002 0.000 0.313 283 F C -0.812 175.164 175.800 0.294 0.000 1.141 283 F CA -1.493 56.571 58.000 0.107 0.000 0.941 283 F CB 0.842 39.872 39.000 0.049 0.000 1.349 283 F HN 0.317 nan 8.300 nan 0.000 0.464 284 R N 2.102 122.907 120.500 0.508 0.000 2.404 284 R HA 0.101 4.439 4.340 -0.003 0.000 0.315 284 R C -0.052 176.305 176.300 0.095 0.000 1.032 284 R CA -0.259 55.988 56.100 0.245 0.000 0.992 284 R CB 0.437 30.865 30.300 0.214 0.000 0.959 284 R HN 0.664 nan 8.270 nan 0.000 0.428 285 K N 6.027 126.362 120.400 -0.109 0.000 2.447 285 K HA 0.055 4.373 4.320 -0.003 0.000 0.281 285 K C -2.100 174.481 176.600 -0.032 0.000 1.031 285 K CA -1.233 54.990 56.287 -0.106 0.000 1.019 285 K CB 0.518 32.924 32.500 -0.157 0.000 0.918 285 K HN 0.308 nan 8.250 nan 0.000 0.476 286 P HA 0.001 nan 4.420 nan 0.000 0.271 286 P C -0.805 176.479 177.300 -0.026 0.000 1.233 286 P CA -0.187 62.920 63.100 0.012 0.000 0.789 286 P CB 0.451 32.167 31.700 0.027 0.000 0.951 287 D N 1.315 121.698 120.400 -0.030 0.000 2.741 287 D HA 0.215 4.853 4.640 -0.003 0.000 0.233 287 D C -0.411 175.867 176.300 -0.037 0.000 1.160 287 D CA -0.066 53.911 54.000 -0.039 0.000 1.003 287 D CB -1.124 39.651 40.800 -0.042 0.000 1.064 287 D HN 0.228 nan 8.370 nan 0.000 0.503 288 I N -1.589 118.961 120.570 -0.033 0.000 2.828 288 I HA 0.503 4.671 4.170 -0.003 0.000 0.302 288 I C 0.442 176.552 176.117 -0.013 0.000 1.101 288 I CA -1.529 59.754 61.300 -0.028 0.000 1.031 288 I CB 1.710 39.695 38.000 -0.024 0.000 1.231 288 I HN -0.161 nan 8.210 nan 0.000 0.427 289 V N 0.631 120.545 119.914 0.002 0.000 3.032 289 V HA 0.038 4.156 4.120 -0.003 0.000 0.307 289 V C 0.847 176.988 176.094 0.079 0.000 1.097 289 V CA 0.407 62.732 62.300 0.042 0.000 1.191 289 V CB 0.409 32.267 31.823 0.058 0.000 0.964 289 V HN 0.909 nan 8.190 nan 0.000 0.494 290 D N 1.580 122.062 120.400 0.137 0.000 2.116 290 D HA -0.171 4.467 4.640 -0.003 0.000 0.193 290 D C 1.689 178.176 176.300 0.311 0.000 0.998 290 D CA 2.260 56.410 54.000 0.251 0.000 0.836 290 D CB -0.145 40.867 40.800 0.352 0.000 0.951 290 D HN 0.871 nan 8.370 nan 0.000 0.449 291 D N 0.142 120.698 120.400 0.260 0.000 2.310 291 D HA -0.082 4.556 4.640 -0.003 0.000 0.212 291 D C 1.388 177.845 176.300 0.261 0.000 0.965 291 D CA 0.425 54.616 54.000 0.318 0.000 0.879 291 D CB -0.033 40.921 40.800 0.256 0.000 0.921 291 D HN 0.218 nan 8.370 nan 0.000 0.510 292 N N 0.874 119.663 118.700 0.148 0.000 2.290 292 N HA -0.016 4.722 4.740 -0.003 0.000 0.179 292 N C 1.991 177.512 175.510 0.018 0.000 1.016 292 N CA 0.020 53.109 53.050 0.066 0.000 0.871 292 N CB -0.127 38.380 38.487 0.033 0.000 0.987 292 N HN 0.210 nan 8.380 nan 0.000 0.431 293 L N 0.064 121.292 121.223 0.007 0.000 1.988 293 L HA -0.168 4.170 4.340 -0.003 0.000 0.207 293 L C 1.902 178.669 176.870 -0.171 0.000 1.071 293 L CA 1.577 56.347 54.840 -0.117 0.000 0.744 293 L CB -0.456 41.461 42.059 -0.237 0.000 0.893 293 L HN 0.108 nan 8.230 nan 0.000 0.433 294 Y N 0.174 120.463 120.300 -0.019 0.000 2.145 294 Y HA -0.168 4.380 4.550 -0.003 0.000 0.286 294 Y C -0.255 175.527 175.900 -0.196 0.000 1.145 294 Y CA 1.491 59.547 58.100 -0.073 0.000 1.148 294 Y CB -1.926 36.600 38.460 0.110 0.000 0.981 294 Y HN 0.301 nan 8.280 nan 0.000 0.507 295 P HA -0.198 nan 4.420 nan 0.000 0.216 295 P C 1.140 178.327 177.300 -0.188 0.000 1.150 295 P CA 1.843 64.797 63.100 -0.243 0.000 0.837 295 P CB -0.056 31.367 31.700 -0.461 0.000 0.786 296 Q N -0.829 118.877 119.800 -0.158 0.000 2.084 296 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 296 Q C 2.214 178.113 176.000 -0.168 0.000 0.978 296 Q CA 1.208 56.932 55.803 -0.133 0.000 0.844 296 Q CB -0.645 28.035 28.738 -0.097 0.000 0.898 296 Q HN 0.302 nan 8.270 nan 0.000 0.426 297 L N 0.425 121.483 121.223 -0.275 0.000 2.056 297 L HA -0.177 4.161 4.340 -0.003 0.000 0.207 297 L C 2.248 178.785 176.870 -0.556 0.000 1.078 297 L CA 1.032 55.622 54.840 -0.417 0.000 0.749 297 L CB -0.357 41.297 42.059 -0.676 0.000 0.901 297 L HN 0.244 nan 8.230 nan 0.000 0.433 298 E N 0.006 119.853 120.200 -0.588 0.000 2.058 298 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 298 E C 2.244 178.794 176.600 -0.082 0.000 0.997 298 E CA 1.474 57.714 56.400 -0.267 0.000 0.801 298 E CB -0.100 29.548 29.700 -0.086 0.000 0.746 298 E HN 0.341 nan 8.360 nan 0.000 0.450 299 R N 0.799 121.245 120.500 -0.092 0.000 2.073 299 R HA -0.143 4.195 4.340 -0.003 0.000 0.234 299 R C 2.283 178.594 176.300 0.019 0.000 1.134 299 R CA 1.533 57.617 56.100 -0.026 0.000 0.952 299 R CB -0.302 29.971 30.300 -0.044 0.000 0.850 299 R HN 0.125 nan 8.270 nan 0.000 0.433 300 A N 0.071 122.885 122.820 -0.009 0.000 1.908 300 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 300 A C 2.268 179.951 177.584 0.164 0.000 1.181 300 A CA 1.979 54.040 52.037 0.039 0.000 0.627 300 A CB -1.031 17.962 19.000 -0.011 0.000 0.818 300 A HN 0.514 nan 8.150 nan 0.000 0.445 301 S N -0.942 114.861 115.700 0.171 0.000 2.353 301 S HA -0.224 4.244 4.470 -0.003 0.000 0.222 301 S C 2.250 177.087 174.600 0.395 0.000 1.035 301 S CA 1.669 60.061 58.200 0.320 0.000 1.025 301 S CB -0.365 62.973 63.200 0.231 0.000 0.902 301 S HN 0.600 nan 8.310 nan 0.000 0.440 302 R N 0.241 120.884 120.500 0.239 0.000 2.092 302 R HA -0.018 4.320 4.340 -0.003 0.000 0.231 302 R C 2.208 178.666 176.300 0.264 0.000 1.119 302 R CA 1.114 57.346 56.100 0.221 0.000 0.970 302 R CB -0.085 30.287 30.300 0.120 0.000 0.864 302 R HN 0.245 nan 8.270 nan 0.000 0.440 303 K N 0.495 121.028 120.400 0.222 0.000 2.057 303 K HA -0.093 4.225 4.320 -0.003 0.000 0.206 303 K C 2.089 178.789 176.600 0.166 0.000 1.050 303 K CA 1.143 57.555 56.287 0.209 0.000 0.935 303 K CB -0.281 32.359 32.500 0.234 0.000 0.715 303 K HN 0.248 nan 8.250 nan 0.000 0.439 304 I N 0.182 120.886 120.570 0.223 0.000 2.226 304 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 304 I C 2.298 178.425 176.117 0.017 0.000 1.100 304 I CA 0.969 62.290 61.300 0.036 0.000 1.374 304 I CB -0.307 37.694 38.000 0.000 0.000 1.057 304 I HN -0.044 nan 8.210 nan 0.000 0.413 305 F N 1.856 121.858 119.950 0.087 0.000 2.069 305 F HA -0.257 4.268 4.527 -0.004 0.000 0.298 305 F C 2.494 178.318 175.800 0.039 0.000 1.113 305 F CA 1.951 60.025 58.000 0.124 0.000 1.214 305 F CB -0.227 38.921 39.000 0.246 0.000 0.978 305 F HN 0.013 nan 8.300 nan 0.000 0.474 306 E N -0.515 119.830 120.200 0.243 0.000 2.085 306 E HA -0.265 4.083 4.350 -0.003 0.000 0.194 306 E C 2.088 178.631 176.600 -0.095 0.000 0.994 306 E CA 1.529 57.981 56.400 0.087 0.000 0.801 306 E CB -0.529 29.243 29.700 0.121 0.000 0.743 306 E HN 0.529 nan 8.360 nan 0.000 0.453 307 F N 1.454 121.197 119.950 -0.345 0.000 2.063 307 F HA -0.270 4.255 4.527 -0.003 0.000 0.298 307 F C 1.908 177.514 175.800 -0.323 0.000 1.109 307 F CA 1.545 59.229 58.000 -0.526 0.000 1.212 307 F CB -0.305 38.011 39.000 -1.139 0.000 0.973 307 F HN -0.069 nan 8.300 nan 0.000 0.480 308 L N 0.371 121.398 121.223 -0.327 0.000 2.127 308 L HA -0.218 4.120 4.340 -0.003 0.000 0.211 308 L C 2.580 179.263 176.870 -0.312 0.000 1.089 308 L CA 1.954 56.624 54.840 -0.284 0.000 0.757 308 L CB -0.818 41.138 42.059 -0.173 0.000 0.899 308 L HN 0.445 nan 8.230 nan 0.000 0.434 309 E N 0.624 120.614 120.200 -0.350 0.000 2.122 309 E HA -0.203 4.145 4.350 -0.003 0.000 0.190 309 E C 2.099 178.555 176.600 -0.241 0.000 0.977 309 E CA 0.534 56.764 56.400 -0.284 0.000 0.820 309 E CB -0.247 29.288 29.700 -0.274 0.000 0.770 309 E HN 0.541 nan 8.360 nan 0.000 0.462 310 R N 0.645 120.988 120.500 -0.263 0.000 2.276 310 R HA 0.033 4.371 4.340 -0.003 0.000 0.203 310 R C 1.376 177.490 176.300 -0.311 0.000 1.017 310 R CA 1.123 57.085 56.100 -0.230 0.000 1.010 310 R CB 0.044 30.237 30.300 -0.178 0.000 0.900 310 R HN 0.017 nan 8.270 nan 0.000 0.469 311 E N 1.115 121.036 120.200 -0.466 0.000 2.474 311 E HA 0.059 4.407 4.350 -0.003 0.000 0.195 311 E C -0.616 175.645 176.600 -0.564 0.000 1.039 311 E CA 0.028 56.110 56.400 -0.530 0.000 0.881 311 E CB 0.009 29.226 29.700 -0.806 0.000 0.970 311 E HN 0.485 nan 8.360 nan 0.000 0.486 312 N N -1.289 117.157 118.700 -0.422 0.000 2.815 312 N HA -0.202 4.536 4.740 -0.003 0.000 0.249 312 N C -0.312 174.943 175.510 -0.425 0.000 1.114 312 N CA 0.435 53.266 53.050 -0.365 0.000 0.717 312 N CB -1.369 36.928 38.487 -0.317 0.000 1.074 312 N HN 0.107 nan 8.380 nan 0.000 0.555 313 F N 0.134 119.996 119.950 -0.145 0.000 2.776 313 F HA 0.333 4.857 4.527 -0.004 0.000 0.300 313 F C 1.112 176.867 175.800 -0.076 0.000 1.116 313 F CA 0.321 58.267 58.000 -0.089 0.000 1.375 313 F CB 0.111 39.063 39.000 -0.079 0.000 1.109 313 F HN 0.087 nan 8.300 nan 0.000 0.585 314 M N 0.646 120.249 119.600 0.006 0.000 2.632 314 M HA -0.144 4.334 4.480 -0.003 0.000 0.184 314 M C -2.569 173.720 176.300 -0.017 0.000 0.976 314 M CA -0.318 54.968 55.300 -0.024 0.000 0.612 314 M CB -1.565 31.044 32.600 0.015 0.000 1.181 314 M HN -0.168 nan 8.290 nan 0.000 0.840 315 P HA 0.035 nan 4.420 nan 0.000 0.268 315 P C 0.245 177.585 177.300 0.068 0.000 1.205 315 P CA -0.243 62.779 63.100 -0.129 0.000 0.771 315 P CB 1.041 32.318 31.700 -0.705 0.000 0.858 316 L N 3.212 124.560 121.223 0.209 0.000 2.062 316 L HA 0.163 4.501 4.340 -0.003 0.000 0.202 316 L C 1.499 178.576 176.870 0.345 0.000 1.079 316 L CA 1.751 56.730 54.840 0.233 0.000 0.755 316 L CB -0.636 41.517 42.059 0.156 0.000 0.913 316 L HN 0.506 nan 8.230 nan 0.000 0.445 317 R N -2.639 118.075 120.500 0.357 0.000 2.766 317 R HA 0.540 4.878 4.340 -0.003 0.000 0.270 317 R C -0.998 175.434 176.300 0.219 0.000 1.035 317 R CA -0.658 55.584 56.100 0.238 0.000 0.911 317 R CB 1.723 32.059 30.300 0.059 0.000 1.243 317 R HN -0.115 nan 8.270 nan 0.000 0.460 318 S N -0.427 115.263 115.700 -0.016 0.000 2.648 318 S HA 0.931 5.399 4.470 -0.003 0.000 0.305 318 S C -1.054 173.427 174.600 -0.197 0.000 1.094 318 S CA -0.670 57.451 58.200 -0.133 0.000 0.983 318 S CB 2.075 65.211 63.200 -0.107 0.000 1.101 318 S HN 0.696 nan 8.310 nan 0.000 0.514 319 A N 0.778 123.437 122.820 -0.270 0.000 2.529 319 A HA 0.965 5.283 4.320 -0.003 0.000 0.296 319 A C -2.023 175.470 177.584 -0.152 0.000 1.205 319 A CA -0.864 50.996 52.037 -0.296 0.000 0.671 319 A CB 0.986 19.833 19.000 -0.256 0.000 1.301 319 A HN 1.193 nan 8.150 nan 0.000 0.450 320 F N -1.990 117.937 119.950 -0.038 0.000 2.688 320 F HA 0.801 5.327 4.527 -0.002 0.000 0.308 320 F C -1.074 174.784 175.800 0.095 0.000 1.117 320 F CA -0.861 57.156 58.000 0.028 0.000 0.976 320 F CB 1.286 40.319 39.000 0.055 0.000 1.291 320 F HN 0.550 nan 8.300 nan 0.000 0.439 321 K N 1.801 122.410 120.400 0.349 0.000 2.435 321 K HA 0.890 5.208 4.320 -0.003 0.000 0.251 321 K C -1.733 175.044 176.600 0.295 0.000 0.954 321 K CA -0.924 55.536 56.287 0.288 0.000 0.820 321 K CB 2.437 35.036 32.500 0.166 0.000 1.292 321 K HN 1.125 nan 8.250 nan 0.000 0.436 322 A N 1.760 124.725 122.820 0.242 0.000 2.343 322 A HA 0.525 4.843 4.320 -0.003 0.000 0.308 322 A C -0.220 177.455 177.584 0.150 0.000 1.092 322 A CA -0.531 51.583 52.037 0.128 0.000 0.751 322 A CB 0.989 19.962 19.000 -0.046 0.000 1.203 322 A HN 0.761 nan 8.150 nan 0.000 0.452 323 S N 1.417 117.214 115.700 0.160 0.000 2.623 323 S HA 0.435 4.903 4.470 -0.003 0.000 0.287 323 S C 0.713 175.348 174.600 0.058 0.000 1.123 323 S CA -0.220 58.069 58.200 0.148 0.000 1.016 323 S CB 0.257 63.610 63.200 0.254 0.000 1.233 323 S HN 0.599 nan 8.310 nan 0.000 0.512 324 E N 0.917 121.142 120.200 0.042 0.000 2.033 324 E HA -0.181 4.167 4.350 -0.003 0.000 0.199 324 E C 1.772 178.302 176.600 -0.117 0.000 1.011 324 E CA 1.760 58.147 56.400 -0.022 0.000 0.815 324 E CB -0.245 29.446 29.700 -0.014 0.000 0.755 324 E HN 0.727 nan 8.360 nan 0.000 0.451 325 E N -1.552 118.522 120.200 -0.208 0.000 2.330 325 E HA 0.117 4.465 4.350 -0.003 0.000 0.200 325 E C -0.045 176.074 176.600 -0.802 0.000 0.922 325 E CA -0.039 56.003 56.400 -0.597 0.000 0.935 325 E CB 0.611 29.753 29.700 -0.930 0.000 0.917 325 E HN -0.011 nan 8.360 nan 0.000 0.491 326 F N -0.524 119.371 119.950 -0.092 0.000 2.603 326 F HA 0.375 4.899 4.527 -0.004 0.000 0.317 326 F C -0.151 175.402 175.800 -0.412 0.000 1.066 326 F CA -1.166 56.653 58.000 -0.301 0.000 0.941 326 F CB 1.301 40.041 39.000 -0.433 0.000 1.291 326 F HN -0.175 nan 8.300 nan 0.000 0.472 327 C N 0.808 119.763 119.300 -0.575 0.000 2.397 327 C HA 0.684 5.142 4.460 -0.003 0.000 0.343 327 C C -1.090 173.392 174.990 -0.846 0.000 1.188 327 C CA -1.081 57.547 59.018 -0.650 0.000 1.992 327 C CB 0.684 27.854 27.740 -0.949 0.000 2.358 327 C HN 0.631 nan 8.230 nan 0.000 0.518 328 Y N 0.971 121.168 120.300 -0.171 0.000 2.442 328 Y HA 0.643 5.192 4.550 -0.003 0.000 0.344 328 Y C -0.187 175.761 175.900 0.080 0.000 0.976 328 Y CA -0.727 57.359 58.100 -0.024 0.000 1.040 328 Y CB 0.970 39.436 38.460 0.010 0.000 1.228 328 Y HN 0.369 nan 8.280 nan 0.000 0.451 329 L N 5.352 126.739 121.223 0.274 0.000 2.316 329 L HA 0.546 4.884 4.340 -0.003 0.000 0.280 329 L C -1.089 175.720 176.870 -0.101 0.000 1.006 329 L CA -0.557 54.380 54.840 0.161 0.000 0.836 329 L CB 1.150 43.419 42.059 0.350 0.000 1.221 329 L HN 0.493 nan 8.230 nan 0.000 0.418 330 L N 3.702 124.696 121.223 -0.382 0.000 2.317 330 L HA 0.620 4.958 4.340 -0.003 0.000 0.281 330 L C -0.910 175.476 176.870 -0.806 0.000 1.024 330 L CA -0.343 54.260 54.840 -0.394 0.000 0.810 330 L CB 1.349 43.298 42.059 -0.183 0.000 1.240 330 L HN 0.331 nan 8.230 nan 0.000 0.427 331 F N 0.486 120.261 119.950 -0.291 0.000 2.599 331 F HA 0.512 5.037 4.527 -0.004 0.000 0.311 331 F C -0.173 175.468 175.800 -0.263 0.000 1.076 331 F CA -0.707 57.121 58.000 -0.287 0.000 0.937 331 F CB 2.119 40.835 39.000 -0.473 0.000 1.282 331 F HN 0.370 nan 8.300 nan 0.000 0.460 332 E N 1.630 121.919 120.200 0.149 0.000 2.246 332 E HA 0.616 4.964 4.350 -0.003 0.000 0.266 332 E C -1.834 174.874 176.600 0.180 0.000 0.880 332 E CA -0.407 56.078 56.400 0.141 0.000 0.762 332 E CB 1.702 31.471 29.700 0.115 0.000 1.180 332 E HN 0.750 nan 8.360 nan 0.000 0.416 333 C N 2.920 122.335 119.300 0.191 0.000 2.614 333 C HA 0.290 4.748 4.460 -0.003 0.000 0.320 333 C C 1.250 176.329 174.990 0.149 0.000 1.200 333 C CA -0.524 58.597 59.018 0.171 0.000 1.700 333 C CB 1.719 29.579 27.740 0.201 0.000 2.275 333 C HN 0.849 nan 8.230 nan 0.000 0.492 334 Q N 0.575 120.452 119.800 0.128 0.000 2.389 334 Q HA 0.133 4.471 4.340 -0.003 0.000 0.204 334 Q C -0.142 175.930 176.000 0.120 0.000 0.944 334 Q CA 0.833 56.701 55.803 0.108 0.000 0.908 334 Q CB 0.209 28.996 28.738 0.082 0.000 1.002 334 Q HN 0.547 nan 8.270 nan 0.000 0.493 335 I N 1.282 121.953 120.570 0.168 0.000 2.359 335 I HA 0.131 4.299 4.170 -0.003 0.000 0.284 335 I C 0.604 176.849 176.117 0.213 0.000 1.018 335 I CA -0.135 61.290 61.300 0.208 0.000 1.173 335 I CB 1.328 39.502 38.000 0.289 0.000 1.326 335 I HN -0.006 nan 8.210 nan 0.000 0.462 336 K N 3.315 123.799 120.400 0.140 0.000 2.228 336 K HA 0.074 4.392 4.320 -0.003 0.000 0.202 336 K C 0.505 177.163 176.600 0.096 0.000 1.051 336 K CA 0.816 57.156 56.287 0.087 0.000 0.960 336 K CB 0.573 33.117 32.500 0.073 0.000 0.743 336 K HN 0.508 nan 8.250 nan 0.000 0.458 337 E N 0.511 120.807 120.200 0.160 0.000 2.343 337 E HA 0.264 4.612 4.350 -0.003 0.000 0.286 337 E C -1.838 174.875 176.600 0.189 0.000 0.915 337 E CA -0.326 56.179 56.400 0.176 0.000 0.784 337 E CB 1.745 31.507 29.700 0.103 0.000 1.251 337 E HN -0.011 nan 8.360 nan 0.000 0.407 338 I N 2.117 122.826 120.570 0.233 0.000 2.750 338 I HA 0.366 4.534 4.170 -0.003 0.000 0.308 338 I C 0.169 176.339 176.117 0.088 0.000 1.016 338 I CA -0.412 60.956 61.300 0.112 0.000 1.098 338 I CB 1.713 39.708 38.000 -0.010 0.000 1.279 338 I HN 0.597 nan 8.210 nan 0.000 0.454 339 S N 4.990 120.719 115.700 0.048 0.000 2.579 339 S HA 0.169 4.637 4.470 -0.003 0.000 0.275 339 S C 1.021 175.662 174.600 0.068 0.000 1.345 339 S CA -0.191 58.037 58.200 0.047 0.000 1.031 339 S CB 1.365 64.576 63.200 0.018 0.000 0.892 339 S HN 0.811 nan 8.310 nan 0.000 0.529 340 R N 1.570 122.115 120.500 0.074 0.000 2.070 340 R HA 0.053 4.391 4.340 -0.003 0.000 0.233 340 R C 0.851 177.251 176.300 0.166 0.000 1.137 340 R CA 1.196 57.355 56.100 0.099 0.000 0.945 340 R CB -0.768 29.588 30.300 0.094 0.000 0.845 340 R HN 0.619 nan 8.270 nan 0.000 0.430 341 V N 1.150 121.145 119.914 0.136 0.000 2.843 341 V HA 0.206 4.324 4.120 -0.003 0.000 0.305 341 V C -0.238 176.033 176.094 0.294 0.000 1.065 341 V CA 0.568 62.966 62.300 0.164 0.000 1.116 341 V CB 0.553 32.336 31.823 -0.068 0.000 0.968 341 V HN 0.336 nan 8.190 nan 0.000 0.487 342 F N 3.898 123.938 119.950 0.151 0.000 2.923 342 F HA 0.717 5.241 4.527 -0.004 0.000 0.323 342 F C -0.663 175.335 175.800 0.331 0.000 1.189 342 F CA -1.543 56.563 58.000 0.177 0.000 0.930 342 F CB 1.583 40.636 39.000 0.088 0.000 1.414 342 F HN 0.206 nan 8.300 nan 0.000 0.496 343 R N 1.616 122.266 120.500 0.250 0.000 2.265 343 R HA 0.460 4.798 4.340 -0.003 0.000 0.328 343 R C -1.028 175.424 176.300 0.254 0.000 0.969 343 R CA -0.843 55.389 56.100 0.221 0.000 0.832 343 R CB 1.624 32.094 30.300 0.283 0.000 1.139 343 R HN 0.732 nan 8.270 nan 0.000 0.457 344 R N 4.059 124.628 120.500 0.115 0.000 2.393 344 R HA 0.294 4.632 4.340 -0.003 0.000 0.310 344 R C -0.589 175.828 176.300 0.195 0.000 0.968 344 R CA -0.525 55.696 56.100 0.202 0.000 0.867 344 R CB 1.235 31.598 30.300 0.106 0.000 1.124 344 R HN 0.498 nan 8.270 nan 0.000 0.450 345 M N 4.425 123.959 119.600 -0.109 0.000 2.146 345 M HA 0.272 4.750 4.480 -0.003 0.000 0.352 345 M C -0.107 175.700 176.300 -0.822 0.000 1.343 345 M CA 0.032 54.785 55.300 -0.911 0.000 1.115 345 M CB 0.950 32.993 32.600 -0.928 0.000 1.657 345 M HN 0.886 nan 8.290 nan 0.000 0.471 346 G N 5.330 113.367 108.800 -1.272 0.000 2.532 346 G HA2 0.640 4.598 3.960 -0.003 0.000 0.291 346 G HA3 0.640 4.598 3.960 -0.003 0.000 0.291 346 G C -2.864 171.486 174.900 -0.918 0.000 1.349 346 G CA -1.059 42.967 45.100 -1.790 0.000 1.038 346 G HN 0.500 nan 8.290 nan 0.000 0.518 347 P HA 0.170 nan 4.420 nan 0.000 0.279 347 P C -0.696 176.512 177.300 -0.153 0.000 1.282 347 P CA -0.366 62.542 63.100 -0.321 0.000 0.788 347 P CB 0.801 32.372 31.700 -0.216 0.000 1.139 348 Q N -0.335 119.400 119.800 -0.108 0.000 2.327 348 Q HA 0.122 4.460 4.340 -0.003 0.000 0.254 348 Q C 1.107 177.116 176.000 0.015 0.000 0.952 348 Q CA -0.193 55.583 55.803 -0.045 0.000 0.884 348 Q CB 0.242 28.907 28.738 -0.123 0.000 1.224 348 Q HN 0.468 nan 8.270 nan 0.000 0.422 349 F N 1.222 121.206 119.950 0.057 0.000 2.287 349 F HA -0.202 4.323 4.527 -0.003 0.000 0.301 349 F C 1.041 176.916 175.800 0.126 0.000 1.069 349 F CA 1.276 59.370 58.000 0.157 0.000 1.372 349 F CB -0.049 38.966 39.000 0.025 0.000 1.056 349 F HN 0.521 nan 8.300 nan 0.000 0.523 350 E N 0.314 120.045 120.200 -0.783 0.000 2.072 350 E HA -0.142 4.206 4.350 -0.003 0.000 0.190 350 E C 0.667 177.146 176.600 -0.202 0.000 0.982 350 E CA 1.118 57.179 56.400 -0.564 0.000 0.803 350 E CB -0.387 28.945 29.700 -0.613 0.000 0.755 350 E HN 0.306 nan 8.360 nan 0.000 0.453 351 D N 1.093 121.399 120.400 -0.158 0.000 2.482 351 D HA -0.066 4.572 4.640 -0.003 0.000 0.244 351 D C 0.734 177.004 176.300 -0.049 0.000 1.242 351 D CA 0.230 54.173 54.000 -0.094 0.000 1.097 351 D CB 0.032 40.773 40.800 -0.098 0.000 1.109 351 D HN 0.132 nan 8.370 nan 0.000 0.510 352 E N 2.409 122.589 120.200 -0.033 0.000 2.058 352 E HA -0.294 4.054 4.350 -0.003 0.000 0.194 352 E C 1.743 178.326 176.600 -0.029 0.000 0.997 352 E CA 0.828 57.221 56.400 -0.011 0.000 0.801 352 E CB 0.232 29.931 29.700 -0.001 0.000 0.746 352 E HN 0.314 nan 8.360 nan 0.000 0.450 353 R N 0.862 121.342 120.500 -0.034 0.000 2.083 353 R HA -0.117 4.221 4.340 -0.003 0.000 0.237 353 R C 1.900 178.175 176.300 -0.043 0.000 1.137 353 R CA 2.072 58.151 56.100 -0.036 0.000 0.951 353 R CB -0.248 30.032 30.300 -0.033 0.000 0.851 353 R HN 0.160 nan 8.270 nan 0.000 0.434 354 N N -0.171 118.500 118.700 -0.049 0.000 2.331 354 N HA -0.084 4.654 4.740 -0.003 0.000 0.180 354 N C 1.671 177.145 175.510 -0.059 0.000 1.019 354 N CA 1.275 54.294 53.050 -0.052 0.000 0.881 354 N CB 0.043 38.491 38.487 -0.066 0.000 0.972 354 N HN 0.092 nan 8.380 nan 0.000 0.435 355 V N 2.120 121.982 119.914 -0.087 0.000 2.261 355 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 355 V C 2.352 178.338 176.094 -0.180 0.000 1.047 355 V CA 1.508 63.703 62.300 -0.175 0.000 1.015 355 V CB -0.412 31.309 31.823 -0.169 0.000 0.642 355 V HN 0.256 nan 8.190 nan 0.000 0.446 356 K N -0.071 120.252 120.400 -0.128 0.000 2.059 356 K HA -0.265 4.053 4.320 -0.003 0.000 0.212 356 K C 2.271 178.813 176.600 -0.098 0.000 1.050 356 K CA 1.789 58.008 56.287 -0.114 0.000 0.927 356 K CB -0.277 32.179 32.500 -0.072 0.000 0.714 356 K HN 0.436 nan 8.250 nan 0.000 0.447 357 K N -0.106 120.258 120.400 -0.059 0.000 2.026 357 K HA -0.156 4.162 4.320 -0.003 0.000 0.208 357 K C 2.077 178.660 176.600 -0.029 0.000 1.048 357 K CA 1.257 57.522 56.287 -0.037 0.000 0.929 357 K CB -0.317 32.175 32.500 -0.013 0.000 0.713 357 K HN 0.098 nan 8.250 nan 0.000 0.439 358 F N 1.428 121.270 119.950 -0.180 0.000 2.216 358 F HA -0.131 4.393 4.527 -0.004 0.000 0.300 358 F C 1.768 177.432 175.800 -0.226 0.000 1.085 358 F CA 0.950 58.832 58.000 -0.197 0.000 1.326 358 F CB 0.015 38.874 39.000 -0.235 0.000 1.027 358 F HN -0.115 nan 8.300 nan 0.000 0.497 359 L N -0.278 120.802 121.223 -0.238 0.000 2.418 359 L HA -0.026 4.312 4.340 -0.003 0.000 0.218 359 L C 2.522 179.254 176.870 -0.231 0.000 1.125 359 L CA 1.227 55.880 54.840 -0.312 0.000 0.835 359 L CB -0.670 41.187 42.059 -0.337 0.000 0.953 359 L HN 0.259 nan 8.230 nan 0.000 0.454 360 S N -1.175 114.417 115.700 -0.180 0.000 2.522 360 S HA 0.035 4.503 4.470 -0.003 0.000 0.227 360 S C 0.993 175.510 174.600 -0.139 0.000 0.986 360 S CA -0.200 57.920 58.200 -0.133 0.000 0.929 360 S CB -0.193 62.950 63.200 -0.096 0.000 0.769 360 S HN 0.132 nan 8.310 nan 0.000 0.529 361 R N 2.849 123.233 120.500 -0.192 0.000 2.438 361 R HA 0.318 4.656 4.340 -0.003 0.000 0.287 361 R C -0.666 175.540 176.300 -0.157 0.000 1.077 361 R CA -0.232 55.764 56.100 -0.174 0.000 1.034 361 R CB -0.559 29.606 30.300 -0.225 0.000 0.993 361 R HN 0.488 nan 8.270 nan 0.000 0.459 362 N N 2.590 121.223 118.700 -0.111 0.000 2.475 362 N HA 0.155 4.893 4.740 -0.003 0.000 0.267 362 N C -0.148 175.304 175.510 -0.096 0.000 1.169 362 N CA 0.072 53.066 53.050 -0.094 0.000 0.947 362 N CB 0.813 39.257 38.487 -0.072 0.000 1.061 362 N HN 0.177 nan 8.380 nan 0.000 0.466 363 R N 0.807 121.250 120.500 -0.096 0.000 2.781 363 R HA 0.489 4.827 4.340 -0.003 0.000 0.269 363 R C -0.259 175.965 176.300 -0.126 0.000 1.025 363 R CA -0.809 55.241 56.100 -0.084 0.000 0.914 363 R CB 1.201 31.466 30.300 -0.059 0.000 1.236 363 R HN 0.509 nan 8.270 nan 0.000 0.465 364 A N 0.589 123.273 122.820 -0.226 0.000 2.147 364 A HA 0.330 4.648 4.320 -0.003 0.000 0.211 364 A C -0.094 177.069 177.584 -0.703 0.000 1.160 364 A CA 0.630 52.338 52.037 -0.547 0.000 0.781 364 A CB 0.196 18.691 19.000 -0.841 0.000 0.842 364 A HN 0.400 nan 8.150 nan 0.000 0.475 365 F N -0.433 119.576 119.950 0.098 0.000 2.565 365 F HA 0.456 4.981 4.527 -0.004 0.000 0.313 365 F C 0.418 176.330 175.800 0.186 0.000 1.091 365 F CA -1.087 57.015 58.000 0.171 0.000 0.915 365 F CB 1.335 40.508 39.000 0.288 0.000 1.208 365 F HN -0.133 nan 8.300 nan 0.000 0.453 366 R N 2.401 123.127 120.500 0.376 0.000 2.523 366 R HA 0.075 4.413 4.340 -0.003 0.000 0.281 366 R C -2.343 174.156 176.300 0.332 0.000 0.969 366 R CA -0.949 55.322 56.100 0.284 0.000 1.093 366 R CB -0.113 30.348 30.300 0.269 0.000 0.917 366 R HN 0.237 nan 8.270 nan 0.000 0.408 367 P HA 0.214 nan 4.420 nan 0.000 0.276 367 P C -0.970 176.560 177.300 0.383 0.000 1.261 367 P CA -0.308 62.911 63.100 0.199 0.000 0.800 367 P CB 0.515 32.308 31.700 0.154 0.000 1.066 368 F N -2.285 117.842 119.950 0.295 0.000 2.664 368 F HA 0.717 5.242 4.527 -0.003 0.000 0.317 368 F C -1.143 174.662 175.800 0.008 0.000 1.108 368 F CA -1.450 56.624 58.000 0.123 0.000 0.957 368 F CB 0.668 39.658 39.000 -0.016 0.000 1.365 368 F HN -0.013 nan 8.300 nan 0.000 0.475 369 I N 1.083 121.602 120.570 -0.086 0.000 2.412 369 I HA 0.512 4.680 4.170 -0.003 0.000 0.296 369 I C -0.857 175.304 176.117 0.072 0.000 0.987 369 I CA -0.463 60.655 61.300 -0.303 0.000 1.180 369 I CB 1.908 39.507 38.000 -0.669 0.000 1.340 369 I HN 0.737 nan 8.210 nan 0.000 0.455 370 E N 5.573 125.870 120.200 0.162 0.000 2.311 370 E HA 0.231 4.579 4.350 -0.003 0.000 0.281 370 E C -1.036 175.667 176.600 0.171 0.000 0.905 370 E CA -0.633 55.858 56.400 0.152 0.000 0.778 370 E CB 1.053 30.812 29.700 0.098 0.000 1.240 370 E HN 0.666 nan 8.360 nan 0.000 0.410 371 N N 3.043 121.783 118.700 0.068 0.000 2.698 371 N HA -0.291 4.447 4.740 -0.003 0.000 0.258 371 N C 0.618 176.182 175.510 0.090 0.000 0.978 371 N CA 1.047 54.137 53.050 0.067 0.000 0.777 371 N CB -1.013 37.525 38.487 0.085 0.000 0.907 371 N HN 0.992 nan 8.380 nan 0.000 0.543 372 G N -0.368 108.452 108.800 0.033 0.000 2.189 372 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.267 372 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.267 372 G C 0.162 175.150 174.900 0.148 0.000 0.975 372 G CA 1.029 46.181 45.100 0.086 0.000 0.644 372 G HN 0.914 nan 8.290 nan 0.000 0.537 373 R N -1.547 118.987 120.500 0.057 0.000 2.854 373 R HA 0.682 5.020 4.340 -0.003 0.000 0.271 373 R C -0.432 175.764 176.300 -0.174 0.000 0.996 373 R CA -1.359 54.706 56.100 -0.059 0.000 0.961 373 R CB 1.078 31.283 30.300 -0.159 0.000 1.182 373 R HN 0.102 nan 8.270 nan 0.000 0.479 374 W N 0.781 121.932 121.300 -0.249 0.000 2.202 374 W HA 0.323 4.981 4.660 -0.003 0.000 0.332 374 W C -0.612 175.524 176.519 -0.638 0.000 1.263 374 W CA 0.295 57.469 57.345 -0.284 0.000 1.223 374 W CB 0.594 29.919 29.460 -0.224 0.000 1.128 374 W HN 0.447 nan 8.180 nan 0.000 0.573 375 W N 0.944 122.100 121.300 -0.241 0.000 3.031 375 W HA 0.707 5.365 4.660 -0.003 0.000 0.337 375 W C -0.538 175.694 176.519 -0.479 0.000 1.187 375 W CA -1.127 55.937 57.345 -0.469 0.000 1.166 375 W CB 1.167 30.070 29.460 -0.929 0.000 1.437 375 W HN 0.437 nan 8.180 nan 0.000 0.551 376 A N 1.047 123.842 122.820 -0.041 0.000 2.515 376 A HA 0.881 5.199 4.320 -0.003 0.000 0.296 376 A C -1.910 175.562 177.584 -0.187 0.000 1.094 376 A CA -0.821 51.116 52.037 -0.166 0.000 0.718 376 A CB 0.873 19.775 19.000 -0.163 0.000 1.307 376 A HN 0.507 nan 8.150 nan 0.000 0.408 377 F N 0.435 120.438 119.950 0.089 0.000 2.399 377 F HA 0.618 5.143 4.527 -0.004 0.000 0.334 377 F C 0.697 176.432 175.800 -0.109 0.000 1.097 377 F CA 0.049 58.056 58.000 0.012 0.000 1.076 377 F CB 1.701 40.781 39.000 0.133 0.000 1.162 377 F HN 0.725 nan 8.300 nan 0.000 0.495 378 E N 1.458 121.542 120.200 -0.193 0.000 2.433 378 E HA 0.528 4.876 4.350 -0.003 0.000 0.273 378 E C -1.220 175.411 176.600 0.052 0.000 0.950 378 E CA -0.868 55.416 56.400 -0.193 0.000 0.796 378 E CB 1.547 30.987 29.700 -0.434 0.000 1.330 378 E HN 0.316 nan 8.360 nan 0.000 0.455 379 M N 1.497 121.257 119.600 0.267 0.000 2.336 379 M HA 0.474 4.952 4.480 -0.003 0.000 0.342 379 M C -0.116 176.378 176.300 0.322 0.000 1.128 379 M CA -0.413 55.073 55.300 0.309 0.000 1.016 379 M CB 1.248 33.951 32.600 0.172 0.000 1.665 379 M HN 0.416 nan 8.290 nan 0.000 0.445 380 R N 1.231 121.839 120.500 0.181 0.000 2.707 380 R HA 0.188 4.526 4.340 -0.003 0.000 0.270 380 R C 0.985 177.172 176.300 -0.188 0.000 1.083 380 R CA -0.208 55.799 56.100 -0.155 0.000 1.182 380 R CB 1.111 31.256 30.300 -0.258 0.000 1.084 380 R HN 0.580 nan 8.270 nan 0.000 0.528 381 K N 1.016 121.151 120.400 -0.441 0.000 2.356 381 K HA 0.080 4.398 4.320 -0.003 0.000 0.195 381 K C -0.053 176.469 176.600 -0.129 0.000 1.037 381 K CA 0.737 56.873 56.287 -0.252 0.000 1.014 381 K CB 0.294 32.701 32.500 -0.155 0.000 0.815 381 K HN 0.343 nan 8.250 nan 0.000 0.507 382 F N -1.331 118.686 119.950 0.111 0.000 2.626 382 F HA 0.360 4.885 4.527 -0.004 0.000 0.311 382 F C 0.530 176.429 175.800 0.166 0.000 1.088 382 F CA -1.197 56.879 58.000 0.126 0.000 0.949 382 F CB 1.034 40.122 39.000 0.148 0.000 1.322 382 F HN -0.166 nan 8.300 nan 0.000 0.461 383 T N -3.410 111.391 114.554 0.412 0.000 2.986 383 T HA 0.259 4.607 4.350 -0.003 0.000 0.264 383 T C 0.347 175.286 174.700 0.399 0.000 0.964 383 T CA 0.602 62.915 62.100 0.356 0.000 0.895 383 T CB -0.222 68.761 68.868 0.192 0.000 1.163 383 T HN 0.972 nan 8.240 nan 0.000 0.517 384 T N -0.125 114.555 114.554 0.210 0.000 2.912 384 T HA 0.566 4.914 4.350 -0.003 0.000 0.288 384 T C -2.193 172.106 174.700 -0.669 0.000 1.030 384 T CA -2.002 60.028 62.100 -0.118 0.000 1.020 384 T CB 2.362 71.147 68.868 -0.139 0.000 1.056 384 T HN -0.261 nan 8.240 nan 0.000 0.480 385 P HA -0.071 nan 4.420 nan 0.000 0.217 385 P C 1.019 177.751 177.300 -0.947 0.000 1.150 385 P CA 1.150 63.403 63.100 -1.413 0.000 0.832 385 P CB 0.198 31.334 31.700 -0.941 0.000 0.787 386 E N 0.832 120.428 120.200 -1.007 0.000 2.021 386 E HA -0.221 4.127 4.350 -0.003 0.000 0.200 386 E C 2.103 178.453 176.600 -0.416 0.000 1.015 386 E CA 1.638 57.545 56.400 -0.821 0.000 0.824 386 E CB -0.972 28.368 29.700 -0.600 0.000 0.762 386 E HN 0.401 nan 8.360 nan 0.000 0.454 387 E N -0.154 119.879 120.200 -0.277 0.000 2.130 387 E HA -0.203 4.145 4.350 -0.003 0.000 0.196 387 E C 2.146 178.623 176.600 -0.206 0.000 0.998 387 E CA 1.050 57.383 56.400 -0.112 0.000 0.806 387 E CB -0.362 29.370 29.700 0.054 0.000 0.738 387 E HN 0.402 nan 8.360 nan 0.000 0.459 388 G N 0.728 109.257 108.800 -0.452 0.000 2.414 388 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.215 388 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.215 388 G C 1.687 176.281 174.900 -0.511 0.000 1.188 388 G CA 0.675 45.225 45.100 -0.916 0.000 0.783 388 G HN 0.271 nan 8.290 nan 0.000 0.537 389 V N 0.588 120.303 119.914 -0.332 0.000 2.515 389 V HA -0.056 4.062 4.120 -0.003 0.000 0.250 389 V C 2.710 178.701 176.094 -0.171 0.000 1.058 389 V CA 2.315 64.448 62.300 -0.279 0.000 1.064 389 V CB -0.438 31.316 31.823 -0.115 0.000 0.675 389 V HN 0.413 nan 8.190 nan 0.000 0.461 390 R N -0.191 120.265 120.500 -0.073 0.000 2.094 390 R HA -0.195 4.143 4.340 -0.003 0.000 0.239 390 R C 2.648 178.999 176.300 0.085 0.000 1.137 390 R CA 2.149 58.323 56.100 0.123 0.000 0.943 390 R CB -0.658 29.692 30.300 0.082 0.000 0.850 390 R HN 0.608 nan 8.270 nan 0.000 0.433 391 S N -0.591 115.102 115.700 -0.012 0.000 2.351 391 S HA -0.234 4.234 4.470 -0.003 0.000 0.220 391 S C 1.854 176.442 174.600 -0.020 0.000 1.035 391 S CA 1.524 59.751 58.200 0.046 0.000 1.031 391 S CB -0.582 62.706 63.200 0.147 0.000 0.928 391 S HN 0.523 nan 8.310 nan 0.000 0.433 392 Y N 2.151 122.209 120.300 -0.403 0.000 2.151 392 Y HA -0.113 4.436 4.550 -0.003 0.000 0.284 392 Y C 2.433 178.165 175.900 -0.279 0.000 1.166 392 Y CA 1.433 59.208 58.100 -0.542 0.000 1.163 392 Y CB -1.028 36.547 38.460 -1.476 0.000 0.974 392 Y HN 0.327 nan 8.280 nan 0.000 0.511 393 A N -1.094 121.498 122.820 -0.379 0.000 1.930 393 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 393 A C 2.425 179.815 177.584 -0.324 0.000 1.175 393 A CA 1.904 53.628 52.037 -0.521 0.000 0.627 393 A CB -1.038 17.426 19.000 -0.893 0.000 0.815 393 A HN 0.481 nan 8.150 nan 0.000 0.443 394 S N -0.174 115.485 115.700 -0.069 0.000 2.368 394 S HA -0.130 4.338 4.470 -0.003 0.000 0.224 394 S C 2.170 176.843 174.600 0.121 0.000 1.029 394 S CA 1.891 60.163 58.200 0.121 0.000 0.988 394 S CB -0.584 62.724 63.200 0.180 0.000 0.838 394 S HN 0.872 nan 8.310 nan 0.000 0.462 395 T N -0.654 113.911 114.554 0.018 0.000 2.985 395 T HA 0.012 4.360 4.350 -0.003 0.000 0.266 395 T C 1.014 175.484 174.700 -0.384 0.000 1.076 395 T CA 0.848 62.898 62.100 -0.084 0.000 1.135 395 T CB -0.283 68.571 68.868 -0.024 0.000 0.890 395 T HN 0.506 nan 8.240 nan 0.000 0.480 396 H N -0.225 118.584 119.070 -0.435 0.000 2.581 396 H HA 0.160 4.715 4.556 -0.002 0.000 0.275 396 H C 1.528 176.525 175.328 -0.553 0.000 1.126 396 H CA -0.387 55.289 56.048 -0.621 0.000 1.097 396 H CB 0.003 29.145 29.762 -1.034 0.000 1.626 396 H HN 0.566 nan 8.280 nan 0.000 0.565 397 W N 0.845 121.977 121.300 -0.279 0.000 2.290 397 W HA -0.294 4.363 4.660 -0.005 0.000 0.318 397 W C 1.441 177.863 176.519 -0.162 0.000 1.248 397 W CA 1.009 58.199 57.345 -0.258 0.000 1.263 397 W CB -1.244 28.079 29.460 -0.228 0.000 1.147 397 W HN 0.253 nan 8.180 nan 0.000 0.494 398 H N 0.864 119.136 119.070 -1.330 0.000 2.457 398 H HA -0.126 4.428 4.556 -0.003 0.000 0.297 398 H C 1.574 176.621 175.328 -0.469 0.000 1.092 398 H CA 2.305 57.674 56.048 -1.133 0.000 1.309 398 H CB -0.443 28.522 29.762 -1.328 0.000 1.382 398 H HN 0.136 nan 8.280 nan 0.000 0.535 399 T N 0.256 114.697 114.554 -0.187 0.000 3.144 399 T HA 0.172 4.520 4.350 -0.003 0.000 0.249 399 T C 1.094 175.765 174.700 -0.047 0.000 1.089 399 T CA -0.218 61.844 62.100 -0.064 0.000 0.989 399 T CB -0.259 68.592 68.868 -0.028 0.000 0.992 399 T HN 0.203 nan 8.240 nan 0.000 0.540 400 L N 1.485 122.659 121.223 -0.083 0.000 3.034 400 L HA 0.490 4.828 4.340 -0.003 0.000 0.245 400 L C 0.842 177.668 176.870 -0.074 0.000 1.295 400 L CA -0.621 54.177 54.840 -0.071 0.000 1.068 400 L CB -0.201 41.784 42.059 -0.123 0.000 1.426 400 L HN 0.280 nan 8.230 nan 0.000 0.531 401 G N 0.640 109.408 108.800 -0.055 0.000 2.785 401 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.686 401 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.686 401 G C 0.170 175.036 174.900 -0.057 0.000 1.155 401 G CA -0.082 44.985 45.100 -0.055 0.000 0.760 401 G HN 0.280 nan 8.290 nan 0.000 0.624 402 K N 0.823 121.194 120.400 -0.048 0.000 2.001 402 K HA -0.118 4.200 4.320 -0.003 0.000 0.214 402 K C 2.134 178.711 176.600 -0.039 0.000 1.050 402 K CA 2.697 58.954 56.287 -0.049 0.000 0.934 402 K CB -0.224 32.257 32.500 -0.032 0.000 0.718 402 K HN 0.492 nan 8.250 nan 0.000 0.443 403 N N -0.355 118.326 118.700 -0.031 0.000 2.368 403 N HA -0.053 4.685 4.740 -0.003 0.000 0.176 403 N C 1.741 177.245 175.510 -0.011 0.000 1.021 403 N CA 1.362 54.400 53.050 -0.018 0.000 0.888 403 N CB 0.214 38.693 38.487 -0.014 0.000 0.995 403 N HN 0.247 nan 8.380 nan 0.000 0.437 404 V N -0.856 119.042 119.914 -0.026 0.000 2.488 404 V HA 0.110 4.228 4.120 -0.003 0.000 0.246 404 V C 2.434 178.399 176.094 -0.217 0.000 1.046 404 V CA 1.728 63.988 62.300 -0.067 0.000 1.053 404 V CB -1.455 30.338 31.823 -0.049 0.000 0.679 404 V HN 0.098 nan 8.190 nan 0.000 0.458 405 G N 0.402 109.133 108.800 -0.115 0.000 2.459 405 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.217 405 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.217 405 G C 1.416 176.362 174.900 0.077 0.000 1.183 405 G CA 1.032 46.126 45.100 -0.010 0.000 0.776 405 G HN 0.584 nan 8.290 nan 0.000 0.552 406 E N 0.096 120.326 120.200 0.051 0.000 2.130 406 E HA -0.154 4.194 4.350 -0.003 0.000 0.196 406 E C 2.654 179.177 176.600 -0.127 0.000 0.998 406 E CA 1.218 57.574 56.400 -0.073 0.000 0.806 406 E CB -0.125 29.544 29.700 -0.051 0.000 0.738 406 E HN 0.427 nan 8.360 nan 0.000 0.459 407 S N 0.224 115.883 115.700 -0.067 0.000 2.371 407 S HA -0.058 4.410 4.470 -0.003 0.000 0.224 407 S C 1.926 176.523 174.600 -0.005 0.000 1.029 407 S CA 0.527 58.735 58.200 0.015 0.000 0.978 407 S CB -0.075 63.219 63.200 0.157 0.000 0.833 407 S HN 0.179 nan 8.310 nan 0.000 0.466 408 I N 1.219 121.676 120.570 -0.189 0.000 2.493 408 I HA -0.102 4.066 4.170 -0.003 0.000 0.254 408 I C 2.840 178.906 176.117 -0.086 0.000 1.160 408 I CA 0.839 62.008 61.300 -0.218 0.000 1.445 408 I CB -0.311 37.377 38.000 -0.521 0.000 1.086 408 I HN 0.293 nan 8.210 nan 0.000 0.433 409 R N 1.209 121.571 120.500 -0.231 0.000 2.073 409 R HA -0.186 4.152 4.340 -0.003 0.000 0.234 409 R C 2.051 178.202 176.300 -0.249 0.000 1.134 409 R CA 1.726 57.542 56.100 -0.474 0.000 0.952 409 R CB -0.076 29.562 30.300 -1.103 0.000 0.850 409 R HN 0.410 nan 8.270 nan 0.000 0.433 410 E N -1.383 118.733 120.200 -0.141 0.000 2.017 410 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 410 E C -0.026 176.644 176.600 0.117 0.000 0.997 410 E CA 1.449 57.833 56.400 -0.026 0.000 0.804 410 E CB 0.012 29.721 29.700 0.016 0.000 0.757 410 E HN 0.254 nan 8.360 nan 0.000 0.448 411 Y N -0.578 119.746 120.300 0.038 0.000 2.521 411 Y HA 0.393 4.941 4.550 -0.004 0.000 0.332 411 Y C -1.820 174.219 175.900 0.232 0.000 1.121 411 Y CA -1.480 56.660 58.100 0.068 0.000 1.037 411 Y CB 1.083 39.566 38.460 0.038 0.000 1.330 411 Y HN -0.009 nan 8.280 nan 0.000 0.452 412 F N 2.748 122.158 119.950 -0.900 0.000 2.686 412 F HA 0.766 5.291 4.527 -0.003 0.000 0.311 412 F C -1.927 173.410 175.800 -0.773 0.000 1.128 412 F CA -0.935 56.541 58.000 -0.873 0.000 0.946 412 F CB 1.761 40.581 39.000 -0.301 0.000 1.336 412 F HN 0.607 nan 8.300 nan 0.000 0.457 413 E N 1.633 121.574 120.200 -0.432 0.000 2.343 413 E HA 0.628 4.976 4.350 -0.003 0.000 0.270 413 E C -1.900 174.743 176.600 0.072 0.000 0.895 413 E CA -1.061 55.178 56.400 -0.268 0.000 0.767 413 E CB 3.048 32.646 29.700 -0.171 0.000 1.248 413 E HN 0.613 nan 8.360 nan 0.000 0.440 414 I N 2.190 122.796 120.570 0.059 0.000 2.325 414 I HA 0.202 4.370 4.170 -0.003 0.000 0.291 414 I C -0.731 175.448 176.117 0.103 0.000 1.019 414 I CA -0.497 60.895 61.300 0.153 0.000 1.302 414 I CB 0.901 38.955 38.000 0.091 0.000 1.401 414 I HN 0.472 nan 8.210 nan 0.000 0.485 415 I N 6.322 126.997 120.570 0.176 0.000 2.436 415 I HA 0.495 4.663 4.170 -0.003 0.000 0.289 415 I C -0.074 176.114 176.117 0.119 0.000 1.010 415 I CA -0.214 61.153 61.300 0.112 0.000 1.098 415 I CB 1.402 39.483 38.000 0.134 0.000 1.266 415 I HN 0.634 nan 8.210 nan 0.000 0.434 416 S N 3.872 119.580 115.700 0.012 0.000 2.596 416 S HA 0.902 5.370 4.470 -0.003 0.000 0.270 416 S C -0.052 174.420 174.600 -0.214 0.000 1.155 416 S CA 0.100 58.277 58.200 -0.038 0.000 0.827 416 S CB 1.885 65.119 63.200 0.055 0.000 1.130 416 S HN 1.419 nan 8.310 nan 0.000 0.467 417 G N 1.841 110.426 108.800 -0.359 0.000 2.552 417 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.265 417 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.265 417 G C 0.458 174.837 174.900 -0.870 0.000 1.234 417 G CA 0.769 45.586 45.100 -0.473 0.000 0.944 417 G HN 1.125 nan 8.290 nan 0.000 0.568 418 E N -0.065 119.918 120.200 -0.361 0.000 2.204 418 E HA -0.037 4.311 4.350 -0.003 0.000 0.194 418 E C 2.405 178.911 176.600 -0.155 0.000 0.989 418 E CA 1.451 57.758 56.400 -0.154 0.000 0.824 418 E CB -0.117 29.613 29.700 0.051 0.000 0.756 418 E HN 0.479 nan 8.360 nan 0.000 0.477 419 K N 0.223 120.522 120.400 -0.168 0.000 2.097 419 K HA -0.191 4.127 4.320 -0.003 0.000 0.206 419 K C 2.038 178.565 176.600 -0.122 0.000 1.049 419 K CA 1.125 57.351 56.287 -0.102 0.000 0.933 419 K CB -0.076 32.378 32.500 -0.077 0.000 0.717 419 K HN 0.170 nan 8.250 nan 0.000 0.442 420 L N 0.530 121.593 121.223 -0.267 0.000 2.072 420 L HA -0.011 4.327 4.340 -0.003 0.000 0.205 420 L C 1.727 178.534 176.870 -0.106 0.000 1.079 420 L CA 1.513 56.220 54.840 -0.221 0.000 0.752 420 L CB -0.510 41.350 42.059 -0.331 0.000 0.906 420 L HN 0.157 nan 8.230 nan 0.000 0.436 421 F N 0.619 120.572 119.950 0.004 0.000 2.365 421 F HA -0.131 4.394 4.527 -0.003 0.000 0.300 421 F C 1.922 177.708 175.800 -0.023 0.000 1.090 421 F CA 0.761 58.753 58.000 -0.013 0.000 1.408 421 F CB -0.354 38.645 39.000 -0.001 0.000 1.060 421 F HN 0.217 nan 8.300 nan 0.000 0.534 422 K N 0.352 120.821 120.400 0.116 0.000 2.446 422 K HA 0.144 4.462 4.320 -0.003 0.000 0.203 422 K C -0.192 176.421 176.600 0.022 0.000 1.027 422 K CA 0.038 56.364 56.287 0.064 0.000 1.166 422 K CB 0.032 32.564 32.500 0.053 0.000 0.869 422 K HN 0.083 nan 8.250 nan 0.000 0.504 423 E N 2.283 122.476 120.200 -0.012 0.000 2.222 423 E HA 0.158 4.506 4.350 -0.003 0.000 0.272 423 E C -2.316 174.178 176.600 -0.177 0.000 0.982 423 E CA -2.429 53.914 56.400 -0.096 0.000 0.842 423 E CB 1.412 31.026 29.700 -0.143 0.000 1.144 423 E HN 0.006 nan 8.360 nan 0.000 0.397 424 P HA 0.009 nan 4.420 nan 0.000 0.238 424 P C 0.620 177.791 177.300 -0.214 0.000 1.714 424 P CA 0.315 63.321 63.100 -0.157 0.000 0.908 424 P CB -0.383 31.278 31.700 -0.065 0.000 1.893 425 V N -3.472 116.310 119.914 -0.219 0.000 3.346 425 V HA 0.046 4.164 4.120 -0.003 0.000 0.309 425 V C 1.830 177.879 176.094 -0.074 0.000 1.457 425 V CA 0.525 62.718 62.300 -0.178 0.000 1.069 425 V CB -0.843 30.829 31.823 -0.251 0.000 0.944 425 V HN 0.110 nan 8.190 nan 0.000 0.449 426 T N 0.593 115.119 114.554 -0.046 0.000 2.592 426 T HA -0.298 4.050 4.350 -0.003 0.000 0.267 426 T C 2.088 176.767 174.700 -0.035 0.000 1.060 426 T CA 2.447 64.532 62.100 -0.026 0.000 1.167 426 T CB -0.963 67.891 68.868 -0.023 0.000 0.863 426 T HN 0.961 nan 8.240 nan 0.000 0.431 427 A N 2.041 124.842 122.820 -0.032 0.000 1.908 427 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 427 A C 2.311 179.871 177.584 -0.041 0.000 1.181 427 A CA 2.006 54.026 52.037 -0.027 0.000 0.627 427 A CB -0.743 18.251 19.000 -0.010 0.000 0.818 427 A HN 0.554 nan 8.150 nan 0.000 0.445 428 E N -0.017 120.152 120.200 -0.052 0.000 2.152 428 E HA -0.009 4.339 4.350 -0.003 0.000 0.192 428 E C 1.862 178.421 176.600 -0.068 0.000 0.983 428 E CA 0.574 56.930 56.400 -0.073 0.000 0.818 428 E CB -0.361 29.286 29.700 -0.088 0.000 0.758 428 E HN 0.614 nan 8.360 nan 0.000 0.467 429 L N -0.053 121.142 121.223 -0.047 0.000 2.079 429 L HA -0.256 4.082 4.340 -0.003 0.000 0.210 429 L C 2.086 178.934 176.870 -0.036 0.000 1.081 429 L CA 0.862 55.685 54.840 -0.027 0.000 0.752 429 L CB -0.324 41.740 42.059 0.009 0.000 0.896 429 L HN 0.313 nan 8.230 nan 0.000 0.433 430 C N -0.572 118.701 119.300 -0.044 0.000 2.508 430 C HA -0.134 4.324 4.460 -0.003 0.000 0.280 430 C C 2.733 177.697 174.990 -0.044 0.000 1.262 430 C CA 0.767 59.758 59.018 -0.044 0.000 1.706 430 C CB -0.563 27.151 27.740 -0.044 0.000 2.078 430 C HN 0.539 nan 8.230 nan 0.000 0.480 431 E N 1.023 121.192 120.200 -0.051 0.000 2.136 431 E HA -0.283 4.065 4.350 -0.003 0.000 0.202 431 E C 2.014 178.579 176.600 -0.059 0.000 1.019 431 E CA 1.803 58.168 56.400 -0.058 0.000 0.819 431 E CB -0.583 29.073 29.700 -0.073 0.000 0.739 431 E HN 0.620 nan 8.360 nan 0.000 0.458 432 M N -1.091 118.473 119.600 -0.061 0.000 2.132 432 M HA -0.054 4.424 4.480 -0.003 0.000 0.263 432 M C 1.850 178.135 176.300 -0.025 0.000 1.065 432 M CA 1.492 56.761 55.300 -0.053 0.000 1.122 432 M CB 0.050 32.615 32.600 -0.059 0.000 1.365 432 M HN 0.184 nan 8.290 nan 0.000 0.411 433 M N -0.887 118.701 119.600 -0.020 0.000 2.556 433 M HA 0.166 4.644 4.480 -0.003 0.000 0.245 433 M C 0.900 177.194 176.300 -0.011 0.000 1.128 433 M CA 0.664 55.961 55.300 -0.006 0.000 1.069 433 M CB 0.301 32.898 32.600 -0.006 0.000 1.469 433 M HN 0.556 nan 8.290 nan 0.000 0.494 434 G N 1.709 110.497 108.800 -0.021 0.000 2.225 434 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.264 434 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.264 434 G C -0.093 174.794 174.900 -0.022 0.000 1.060 434 G CA -0.257 44.830 45.100 -0.022 0.000 0.833 434 G HN 0.311 nan 8.290 nan 0.000 0.498 435 V N 0.036 119.934 119.914 -0.027 0.000 2.715 435 V HA 0.309 4.427 4.120 -0.003 0.000 0.299 435 V C 1.035 177.113 176.094 -0.027 0.000 1.054 435 V CA 0.237 62.520 62.300 -0.029 0.000 1.077 435 V CB 1.215 33.014 31.823 -0.039 0.000 0.972 435 V HN 0.422 nan 8.190 nan 0.000 0.484 436 K N 2.477 122.863 120.400 -0.024 0.000 2.139 436 K HA 0.444 4.762 4.320 -0.003 0.000 0.243 436 K C -0.537 176.051 176.600 -0.021 0.000 0.983 436 K CA -0.660 55.615 56.287 -0.020 0.000 0.890 436 K CB 0.786 33.277 32.500 -0.015 0.000 1.090 436 K HN 0.877 nan 8.250 nan 0.000 0.445 437 D N 0.000 120.389 120.400 -0.018 0.000 6.856 437 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 437 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 437 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683