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 1wxc_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVRKNQATLT ADEKRRFVAA VLELKRSGRY DEFVRTHNEF IMSDTDSGER DATA SEQUENCE TGHRSPSFLP WHRRFLLDFE QALQSVDSSV TLPYWDWSAD RTVRASLWAP DATA SEQUENCE DFLGGTGRST DGRVMDGPFA ASTGNWPINV RVDSRTYLRR SLGGSVAELP DATA SEQUENCE TRAEVESVLA ISAYDLPPYN SASEGFRNHL EGWRGVNLHN RVHVWVGGQM DATA SEQUENCE ATGVSPNDPV FWLHHAYVDK LWAEWQRRHP DSAYVPTGGT PDVVDLNETM DATA SEQUENCE KPWNTVRPAD LLDHTAYYTF DAL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.742 174.700 0.070 0.000 1.109 2 T CA 0.000 62.136 62.100 0.059 0.000 1.349 2 T CB 0.000 68.909 68.868 0.069 0.000 0.612 3 V N 3.600 123.540 119.914 0.043 0.000 2.409 3 V HA 0.589 4.722 4.120 0.022 0.000 0.291 3 V C 0.341 176.447 176.094 0.020 0.000 1.020 3 V CA -0.918 61.408 62.300 0.043 0.000 0.848 3 V CB 1.641 33.498 31.823 0.055 0.000 0.990 3 V HN 0.877 nan 8.190 nan 0.000 0.430 4 R N 3.950 124.443 120.500 -0.012 0.000 2.221 4 R HA 0.475 4.827 4.340 0.022 0.000 0.327 4 R C -0.504 175.952 176.300 0.259 0.000 1.033 4 R CA -0.475 55.654 56.100 0.048 0.000 0.887 4 R CB 1.225 31.482 30.300 -0.072 0.000 1.057 4 R HN 0.604 nan 8.270 nan 0.000 0.455 5 K N 1.730 122.197 120.400 0.113 0.000 2.156 5 K HA 0.149 4.482 4.320 0.022 0.000 0.254 5 K C -0.089 176.262 176.600 -0.414 0.000 0.950 5 K CA -0.989 55.292 56.287 -0.011 0.000 0.849 5 K CB 1.070 33.536 32.500 -0.057 0.000 1.100 5 K HN 0.321 nan 8.250 nan 0.000 0.434 6 N N 2.612 120.878 118.700 -0.723 0.000 2.440 6 N HA -0.102 4.651 4.740 0.022 0.000 0.265 6 N C 0.781 176.011 175.510 -0.467 0.000 1.239 6 N CA 0.442 52.856 53.050 -1.060 0.000 0.909 6 N CB 1.070 39.237 38.487 -0.533 0.000 1.066 6 N HN 0.569 nan 8.380 nan 0.000 0.474 7 Q N 4.410 123.992 119.800 -0.364 0.000 2.173 7 Q HA -0.189 4.164 4.340 0.022 0.000 0.208 7 Q C 1.594 177.584 176.000 -0.016 0.000 0.989 7 Q CA 2.365 58.114 55.803 -0.092 0.000 0.872 7 Q CB -0.707 27.993 28.738 -0.062 0.000 0.909 7 Q HN 0.589 nan 8.270 nan 0.000 0.420 8 A N 0.668 123.441 122.820 -0.078 0.000 2.019 8 A HA -0.148 4.185 4.320 0.022 0.000 0.219 8 A C 2.248 179.807 177.584 -0.042 0.000 1.164 8 A CA 1.835 53.850 52.037 -0.035 0.000 0.644 8 A CB -1.017 17.958 19.000 -0.043 0.000 0.805 8 A HN 0.689 nan 8.150 nan 0.000 0.449 9 T N -2.567 111.941 114.554 -0.077 0.000 3.107 9 T HA 0.397 4.760 4.350 0.022 0.000 0.249 9 T C 0.521 175.175 174.700 -0.077 0.000 1.096 9 T CA -0.312 61.748 62.100 -0.067 0.000 1.012 9 T CB -0.501 68.327 68.868 -0.066 0.000 0.977 9 T HN 0.224 nan 8.240 nan 0.000 0.527 10 L N 3.441 124.601 121.223 -0.104 0.000 2.461 10 L HA 0.288 4.641 4.340 0.022 0.000 0.272 10 L C 1.326 178.121 176.870 -0.124 0.000 1.197 10 L CA -0.610 54.149 54.840 -0.135 0.000 0.836 10 L CB 0.415 42.337 42.059 -0.229 0.000 1.105 10 L HN 0.342 nan 8.230 nan 0.000 0.477 11 T N -0.695 113.796 114.554 -0.105 0.000 2.766 11 T HA 0.266 4.629 4.350 0.022 0.000 0.295 11 T C 1.208 175.836 174.700 -0.119 0.000 1.024 11 T CA -0.191 61.856 62.100 -0.089 0.000 1.018 11 T CB 1.299 70.129 68.868 -0.063 0.000 1.002 11 T HN 0.654 nan 8.240 nan 0.000 0.532 12 A N 0.433 123.196 122.820 -0.095 0.000 1.940 12 A HA -0.121 4.212 4.320 0.022 0.000 0.219 12 A C 2.158 179.683 177.584 -0.098 0.000 1.176 12 A CA 1.752 53.728 52.037 -0.102 0.000 0.631 12 A CB -1.025 17.935 19.000 -0.067 0.000 0.814 12 A HN 0.973 nan 8.150 nan 0.000 0.446 13 D N -0.807 119.549 120.400 -0.073 0.000 2.144 13 D HA -0.110 4.543 4.640 0.022 0.000 0.200 13 D C 1.914 178.176 176.300 -0.064 0.000 0.978 13 D CA 1.281 55.246 54.000 -0.059 0.000 0.833 13 D CB -0.072 40.703 40.800 -0.041 0.000 0.961 13 D HN 0.637 nan 8.370 nan 0.000 0.470 14 E N 0.683 120.835 120.200 -0.080 0.000 2.077 14 E HA -0.143 4.220 4.350 0.022 0.000 0.193 14 E C 2.120 178.659 176.600 -0.101 0.000 0.989 14 E CA 0.825 57.180 56.400 -0.075 0.000 0.800 14 E CB 0.165 29.809 29.700 -0.093 0.000 0.746 14 E HN 0.186 nan 8.360 nan 0.000 0.452 15 K N 0.493 120.761 120.400 -0.221 0.000 2.057 15 K HA -0.169 4.164 4.320 0.022 0.000 0.207 15 K C 2.281 178.808 176.600 -0.123 0.000 1.049 15 K CA 1.075 57.148 56.287 -0.357 0.000 0.931 15 K CB -0.147 31.987 32.500 -0.610 0.000 0.714 15 K HN -0.004 nan 8.250 nan 0.000 0.440 16 R N 1.503 121.947 120.500 -0.094 0.000 2.083 16 R HA -0.143 4.210 4.340 0.022 0.000 0.237 16 R C 2.122 178.415 176.300 -0.011 0.000 1.137 16 R CA 1.590 57.661 56.100 -0.047 0.000 0.951 16 R CB -0.009 30.261 30.300 -0.050 0.000 0.851 16 R HN 0.122 nan 8.270 nan 0.000 0.434 17 R N -0.746 119.755 120.500 0.002 0.000 2.115 17 R HA -0.111 4.242 4.340 0.022 0.000 0.226 17 R C 2.190 178.521 176.300 0.051 0.000 1.100 17 R CA 1.366 57.476 56.100 0.015 0.000 0.980 17 R CB -0.427 29.881 30.300 0.012 0.000 0.875 17 R HN 0.241 nan 8.270 nan 0.000 0.445 18 F N 1.286 121.215 119.950 -0.036 0.000 2.102 18 F HA -0.188 4.348 4.527 0.015 0.000 0.298 18 F C 2.026 177.878 175.800 0.087 0.000 1.105 18 F CA 1.264 59.276 58.000 0.021 0.000 1.239 18 F CB -0.321 38.696 39.000 0.028 0.000 0.991 18 F HN -0.297 nan 8.300 nan 0.000 0.474 19 V N 0.776 120.735 119.914 0.075 0.000 2.287 19 V HA -0.343 3.790 4.120 0.022 0.000 0.248 19 V C 2.777 178.831 176.094 -0.066 0.000 1.053 19 V CA 1.957 64.273 62.300 0.027 0.000 1.027 19 V CB -1.626 30.227 31.823 0.050 0.000 0.646 19 V HN 0.511 nan 8.190 nan 0.000 0.447 20 A N -0.223 122.564 122.820 -0.056 0.000 1.933 20 A HA -0.114 4.219 4.320 0.022 0.000 0.218 20 A C 2.394 179.946 177.584 -0.054 0.000 1.175 20 A CA 2.113 54.122 52.037 -0.047 0.000 0.628 20 A CB -0.711 18.269 19.000 -0.035 0.000 0.814 20 A HN 0.588 nan 8.150 nan 0.000 0.444 21 A N -0.704 122.055 122.820 -0.102 0.000 1.930 21 A HA 0.064 4.397 4.320 0.022 0.000 0.217 21 A C 2.208 179.716 177.584 -0.126 0.000 1.175 21 A CA 1.613 53.576 52.037 -0.123 0.000 0.627 21 A CB -0.785 18.118 19.000 -0.161 0.000 0.815 21 A HN 0.355 nan 8.150 nan 0.000 0.443 22 V N 0.180 119.985 119.914 -0.183 0.000 2.358 22 V HA -0.234 3.899 4.120 0.022 0.000 0.246 22 V C 2.534 178.751 176.094 0.205 0.000 1.047 22 V CA 1.863 64.163 62.300 -0.000 0.000 1.035 22 V CB -0.718 31.065 31.823 -0.066 0.000 0.658 22 V HN 0.567 nan 8.190 nan 0.000 0.452 23 L N -0.063 121.267 121.223 0.179 0.000 2.131 23 L HA -0.174 4.179 4.340 0.022 0.000 0.210 23 L C 2.607 179.570 176.870 0.155 0.000 1.092 23 L CA 1.645 56.629 54.840 0.241 0.000 0.759 23 L CB -0.481 41.651 42.059 0.121 0.000 0.903 23 L HN 0.390 nan 8.230 nan 0.000 0.435 24 E N 0.806 121.056 120.200 0.084 0.000 2.107 24 E HA -0.162 4.201 4.350 0.022 0.000 0.191 24 E C 2.179 178.830 176.600 0.085 0.000 0.982 24 E CA 1.139 57.575 56.400 0.061 0.000 0.809 24 E CB -0.216 29.496 29.700 0.021 0.000 0.756 24 E HN 0.370 nan 8.360 nan 0.000 0.459 25 L N 0.254 121.541 121.223 0.106 0.000 2.083 25 L HA -0.176 4.177 4.340 0.022 0.000 0.209 25 L C 2.463 179.479 176.870 0.244 0.000 1.083 25 L CA 1.490 56.436 54.840 0.176 0.000 0.752 25 L CB -0.544 41.640 42.059 0.209 0.000 0.899 25 L HN 0.133 nan 8.230 nan 0.000 0.433 26 K N 0.849 121.373 120.400 0.207 0.000 2.001 26 K HA -0.199 4.134 4.320 0.022 0.000 0.208 26 K C 2.232 178.867 176.600 0.058 0.000 1.048 26 K CA 1.457 57.781 56.287 0.062 0.000 0.932 26 K CB -0.307 32.122 32.500 -0.118 0.000 0.715 26 K HN 0.002 nan 8.250 nan 0.000 0.437 27 R N 0.332 120.878 120.500 0.076 0.000 2.105 27 R HA -0.111 4.242 4.340 0.022 0.000 0.239 27 R C 1.886 178.219 176.300 0.056 0.000 1.135 27 R CA 2.015 58.150 56.100 0.058 0.000 0.967 27 R CB -0.421 29.914 30.300 0.059 0.000 0.861 27 R HN 0.465 nan 8.270 nan 0.000 0.442 28 S N -1.684 114.059 115.700 0.072 0.000 2.562 28 S HA 0.116 4.599 4.470 0.022 0.000 0.221 28 S C 1.310 175.955 174.600 0.074 0.000 0.975 28 S CA 0.590 58.829 58.200 0.065 0.000 0.918 28 S CB 0.606 63.846 63.200 0.065 0.000 0.772 28 S HN 0.613 nan 8.310 nan 0.000 0.531 29 G N 1.716 110.571 108.800 0.091 0.000 2.195 29 G HA2 -0.293 3.679 3.960 0.022 0.000 0.246 29 G HA3 -0.293 3.679 3.960 0.022 0.000 0.246 29 G C 1.017 176.000 174.900 0.138 0.000 0.984 29 G CA 0.239 45.395 45.100 0.094 0.000 0.633 29 G HN 0.521 nan 8.290 nan 0.000 0.525 30 R N -1.067 119.538 120.500 0.176 0.000 2.090 30 R HA 0.072 4.425 4.340 0.022 0.000 0.228 30 R C 2.159 178.692 176.300 0.388 0.000 1.110 30 R CA 1.390 57.623 56.100 0.221 0.000 0.973 30 R CB -0.381 30.053 30.300 0.224 0.000 0.869 30 R HN 0.476 nan 8.270 nan 0.000 0.440 31 Y N 2.360 122.845 120.300 0.308 0.000 2.128 31 Y HA -0.286 4.277 4.550 0.021 0.000 0.284 31 Y C 1.763 177.896 175.900 0.388 0.000 1.154 31 Y CA 1.839 60.193 58.100 0.423 0.000 1.149 31 Y CB -0.140 38.474 38.460 0.257 0.000 0.976 31 Y HN 0.018 nan 8.280 nan 0.000 0.505 32 D N -0.113 120.525 120.400 0.396 0.000 2.218 32 D HA -0.153 4.500 4.640 0.022 0.000 0.204 32 D C 1.899 178.317 176.300 0.197 0.000 0.976 32 D CA 1.262 55.418 54.000 0.260 0.000 0.853 32 D CB -0.121 40.768 40.800 0.149 0.000 0.939 32 D HN 0.495 nan 8.370 nan 0.000 0.481 33 E N -0.190 120.105 120.200 0.159 0.000 2.208 33 E HA -0.084 4.279 4.350 0.022 0.000 0.193 33 E C 2.053 178.701 176.600 0.080 0.000 0.988 33 E CA 0.193 56.633 56.400 0.067 0.000 0.828 33 E CB -0.343 29.339 29.700 -0.030 0.000 0.763 33 E HN 0.404 nan 8.360 nan 0.000 0.478 34 F N 0.720 120.778 119.950 0.180 0.000 2.134 34 F HA -0.188 4.348 4.527 0.014 0.000 0.299 34 F C 2.484 178.491 175.800 0.344 0.000 1.097 34 F CA 0.789 58.975 58.000 0.311 0.000 1.264 34 F CB -0.704 38.404 39.000 0.181 0.000 1.001 34 F HN -0.145 nan 8.300 nan 0.000 0.479 35 V N 0.131 120.246 119.914 0.336 0.000 2.287 35 V HA -0.313 3.820 4.120 0.022 0.000 0.248 35 V C 2.484 178.716 176.094 0.229 0.000 1.053 35 V CA 2.101 64.533 62.300 0.220 0.000 1.027 35 V CB -0.711 31.218 31.823 0.178 0.000 0.646 35 V HN 0.263 nan 8.190 nan 0.000 0.447 36 R N -0.259 120.358 120.500 0.195 0.000 2.081 36 R HA -0.157 4.196 4.340 0.022 0.000 0.235 36 R C 2.429 178.831 176.300 0.170 0.000 1.131 36 R CA 2.010 58.196 56.100 0.143 0.000 0.960 36 R CB -0.442 29.916 30.300 0.097 0.000 0.856 36 R HN 0.550 nan 8.270 nan 0.000 0.436 37 T N -0.080 114.614 114.554 0.234 0.000 2.746 37 T HA -0.193 4.170 4.350 0.022 0.000 0.267 37 T C 1.606 176.506 174.700 0.334 0.000 1.039 37 T CA 1.352 63.620 62.100 0.281 0.000 1.142 37 T CB -0.435 68.624 68.868 0.318 0.000 0.866 37 T HN 0.422 nan 8.240 nan 0.000 0.444 38 H N 1.050 120.248 119.070 0.214 0.000 2.353 38 H HA -0.090 4.479 4.556 0.021 0.000 0.300 38 H C 2.490 177.903 175.328 0.142 0.000 1.090 38 H CA 1.859 57.979 56.048 0.119 0.000 1.327 38 H CB -0.187 29.622 29.762 0.079 0.000 1.383 38 H HN 0.313 nan 8.280 nan 0.000 0.508 39 N N 0.350 119.152 118.700 0.170 0.000 2.149 39 N HA -0.154 4.599 4.740 0.022 0.000 0.188 39 N C 1.704 177.207 175.510 -0.011 0.000 1.019 39 N CA 1.420 54.509 53.050 0.064 0.000 0.857 39 N CB 0.029 38.560 38.487 0.073 0.000 0.997 39 N HN 0.229 nan 8.380 nan 0.000 0.426 40 E N -0.273 119.929 120.200 0.004 0.000 2.077 40 E HA -0.117 4.246 4.350 0.022 0.000 0.193 40 E C 1.655 178.086 176.600 -0.282 0.000 0.989 40 E CA 0.961 57.279 56.400 -0.137 0.000 0.800 40 E CB -0.491 29.122 29.700 -0.145 0.000 0.746 40 E HN 0.515 nan 8.360 nan 0.000 0.452 41 F N 0.300 120.131 119.950 -0.198 0.000 2.234 41 F HA -0.044 4.498 4.527 0.025 0.000 0.296 41 F C 2.178 177.836 175.800 -0.237 0.000 1.089 41 F CA 0.707 58.544 58.000 -0.273 0.000 1.343 41 F CB -0.489 38.193 39.000 -0.529 0.000 1.040 41 F HN 0.048 nan 8.300 nan 0.000 0.498 42 I N -1.693 118.801 120.570 -0.127 0.000 2.361 42 I HA -0.251 3.932 4.170 0.022 0.000 0.251 42 I C 2.009 178.023 176.117 -0.171 0.000 1.133 42 I CA 1.784 62.923 61.300 -0.268 0.000 1.413 42 I CB -0.791 37.011 38.000 -0.329 0.000 1.073 42 I HN 0.085 nan 8.210 nan 0.000 0.424 43 M N 0.917 120.435 119.600 -0.137 0.000 2.288 43 M HA -0.048 4.445 4.480 0.022 0.000 0.266 43 M C 2.323 178.541 176.300 -0.137 0.000 1.072 43 M CA 1.623 56.850 55.300 -0.122 0.000 1.132 43 M CB -0.284 32.252 32.600 -0.107 0.000 1.386 43 M HN 0.603 nan 8.290 nan 0.000 0.432 44 S N -1.429 114.167 115.700 -0.174 0.000 2.470 44 S HA 0.027 4.510 4.470 0.022 0.000 0.222 44 S C 0.447 174.965 174.600 -0.138 0.000 1.024 44 S CA -0.134 57.957 58.200 -0.181 0.000 0.931 44 S CB -0.297 62.735 63.200 -0.279 0.000 0.791 44 S HN 0.235 nan 8.310 nan 0.000 0.513 45 D N 3.536 123.873 120.400 -0.105 0.000 2.401 45 D HA 0.301 4.954 4.640 0.022 0.000 0.254 45 D C 0.274 176.518 176.300 -0.093 0.000 1.192 45 D CA 0.710 54.672 54.000 -0.063 0.000 0.885 45 D CB 1.124 41.924 40.800 0.000 0.000 1.147 45 D HN 0.580 nan 8.370 nan 0.000 0.478 46 T N -1.269 113.230 114.554 -0.093 0.000 2.907 46 T HA 0.248 4.611 4.350 0.022 0.000 0.292 46 T C 0.676 175.304 174.700 -0.121 0.000 1.043 46 T CA -0.909 61.119 62.100 -0.120 0.000 1.003 46 T CB 1.916 70.721 68.868 -0.105 0.000 1.084 46 T HN -0.066 nan 8.240 nan 0.000 0.483 47 D N 1.070 121.374 120.400 -0.161 0.000 2.263 47 D HA -0.048 4.605 4.640 0.022 0.000 0.208 47 D C 1.824 178.066 176.300 -0.097 0.000 0.971 47 D CA 1.590 55.499 54.000 -0.152 0.000 0.867 47 D CB 0.022 40.701 40.800 -0.201 0.000 0.929 47 D HN 0.712 nan 8.370 nan 0.000 0.492 48 S N -1.428 114.221 115.700 -0.084 0.000 2.578 48 S HA 0.462 4.945 4.470 0.022 0.000 0.231 48 S C 0.784 175.358 174.600 -0.044 0.000 0.994 48 S CA -0.189 57.975 58.200 -0.059 0.000 0.956 48 S CB 1.331 64.494 63.200 -0.061 0.000 0.870 48 S HN 0.172 nan 8.310 nan 0.000 0.494 49 G N 0.664 109.437 108.800 -0.046 0.000 3.058 49 G HA2 0.503 4.476 3.960 0.022 0.000 0.282 49 G HA3 0.503 4.476 3.960 0.022 0.000 0.282 49 G C -1.500 173.385 174.900 -0.024 0.000 1.248 49 G CA -0.771 44.308 45.100 -0.035 0.000 0.822 49 G HN 0.264 nan 8.290 nan 0.000 0.579 50 E N 0.483 120.669 120.200 -0.023 0.000 2.465 50 E HA 0.239 4.602 4.350 0.022 0.000 0.260 50 E C -0.158 176.436 176.600 -0.010 0.000 0.980 50 E CA 0.162 56.557 56.400 -0.007 0.000 0.927 50 E CB 0.294 29.988 29.700 -0.010 0.000 0.934 50 E HN 0.482 nan 8.360 nan 0.000 0.459 51 R N 2.468 122.978 120.500 0.016 0.000 2.522 51 R HA 0.363 4.715 4.340 0.022 0.000 0.283 51 R C -0.624 175.705 176.300 0.048 0.000 1.074 51 R CA -0.813 55.299 56.100 0.019 0.000 0.925 51 R CB 1.623 31.923 30.300 0.001 0.000 1.205 51 R HN 0.399 nan 8.270 nan 0.000 0.436 52 T N 0.930 115.506 114.554 0.037 0.000 3.232 52 T HA 0.142 4.505 4.350 0.022 0.000 0.259 52 T C 1.432 175.971 174.700 -0.268 0.000 0.987 52 T CA 0.707 62.804 62.100 -0.006 0.000 1.096 52 T CB 0.317 69.239 68.868 0.091 0.000 1.131 52 T HN 0.712 nan 8.240 nan 0.000 0.445 53 G N 0.796 109.242 108.800 -0.591 0.000 2.494 53 G HA2 0.125 4.098 3.960 0.022 0.000 0.216 53 G HA3 0.125 4.098 3.960 0.022 0.000 0.216 53 G C 0.488 175.004 174.900 -0.640 0.000 1.140 53 G CA 0.333 44.623 45.100 -1.350 0.000 0.801 53 G HN 0.443 nan 8.290 nan 0.000 0.536 54 H N -1.672 117.392 119.070 -0.011 0.000 2.947 54 H HA 0.270 4.840 4.556 0.023 0.000 0.290 54 H C 0.040 175.386 175.328 0.030 0.000 1.430 54 H CA -0.351 55.797 56.048 0.166 0.000 1.189 54 H CB 0.746 30.586 29.762 0.130 0.000 1.875 54 H HN 0.199 nan 8.280 nan 0.000 0.568 55 R N 0.435 121.018 120.500 0.140 0.000 3.387 55 R HA -0.163 4.190 4.340 0.022 0.000 0.254 55 R C -1.100 175.189 176.300 -0.019 0.000 1.006 55 R CA 0.980 57.075 56.100 -0.008 0.000 0.677 55 R CB -2.386 27.793 30.300 -0.202 0.000 1.063 55 R HN 0.671 nan 8.270 nan 0.000 0.453 56 S N -3.044 112.674 115.700 0.030 0.000 2.597 56 S HA 0.448 4.931 4.470 0.022 0.000 0.274 56 S C -2.455 172.201 174.600 0.092 0.000 1.132 56 S CA -0.942 57.297 58.200 0.065 0.000 0.835 56 S CB 2.261 65.504 63.200 0.073 0.000 1.092 56 S HN -0.077 nan 8.310 nan 0.000 0.457 57 P HA -0.089 nan 4.420 nan 0.000 0.219 57 P C 1.295 178.766 177.300 0.285 0.000 1.146 57 P CA 1.774 64.922 63.100 0.080 0.000 0.808 57 P CB -0.371 31.240 31.700 -0.148 0.000 0.779 58 S N -1.850 114.034 115.700 0.306 0.000 2.603 58 S HA -0.049 4.434 4.470 0.022 0.000 0.220 58 S C 1.618 176.397 174.600 0.298 0.000 0.967 58 S CA -0.355 58.063 58.200 0.364 0.000 0.920 58 S CB -1.547 61.842 63.200 0.315 0.000 0.773 58 S HN -0.040 nan 8.310 nan 0.000 0.529 59 F N 2.747 122.741 119.950 0.074 0.000 2.087 59 F HA -0.150 4.393 4.527 0.026 0.000 0.299 59 F C 1.601 177.491 175.800 0.150 0.000 1.100 59 F CA 1.396 59.435 58.000 0.064 0.000 1.226 59 F CB -0.488 38.476 39.000 -0.060 0.000 0.983 59 F HN 0.210 nan 8.300 nan 0.000 0.479 60 L N 0.534 121.637 121.223 -0.200 0.000 2.049 60 L HA -0.076 4.277 4.340 0.022 0.000 0.203 60 L C -0.260 176.472 176.870 -0.229 0.000 1.074 60 L CA 1.167 55.695 54.840 -0.520 0.000 0.749 60 L CB -2.171 39.234 42.059 -1.089 0.000 0.907 60 L HN 0.084 nan 8.230 nan 0.000 0.439 61 P HA -0.231 nan 4.420 nan 0.000 0.218 61 P C 1.348 178.759 177.300 0.186 0.000 1.149 61 P CA 1.426 64.664 63.100 0.229 0.000 0.817 61 P CB -0.116 31.707 31.700 0.206 0.000 0.785 62 W N 0.971 122.294 121.300 0.039 0.000 2.355 62 W HA -0.202 4.478 4.660 0.034 0.000 0.309 62 W C 2.396 178.934 176.519 0.031 0.000 1.206 62 W CA 1.820 59.201 57.345 0.061 0.000 1.284 62 W CB -0.977 28.458 29.460 -0.042 0.000 1.145 62 W HN 0.042 nan 8.180 nan 0.000 0.502 63 H N -0.889 118.393 119.070 0.353 0.000 2.457 63 H HA -0.085 4.483 4.556 0.021 0.000 0.294 63 H C 2.178 177.625 175.328 0.198 0.000 1.064 63 H CA 2.023 58.237 56.048 0.277 0.000 1.330 63 H CB -0.259 29.519 29.762 0.027 0.000 1.395 63 H HN 0.111 nan 8.280 nan 0.000 0.541 64 R N 0.545 121.201 120.500 0.259 0.000 2.073 64 R HA -0.160 4.193 4.340 0.022 0.000 0.234 64 R C 2.226 178.540 176.300 0.024 0.000 1.134 64 R CA 1.462 57.702 56.100 0.234 0.000 0.952 64 R CB 0.058 30.573 30.300 0.359 0.000 0.850 64 R HN 0.074 nan 8.270 nan 0.000 0.433 65 R N -0.189 120.199 120.500 -0.187 0.000 2.075 65 R HA -0.105 4.248 4.340 0.022 0.000 0.232 65 R C 1.916 178.055 176.300 -0.269 0.000 1.126 65 R CA 1.513 57.306 56.100 -0.513 0.000 0.963 65 R CB -0.933 28.663 30.300 -1.174 0.000 0.858 65 R HN 0.284 nan 8.270 nan 0.000 0.435 66 F N 0.133 119.926 119.950 -0.262 0.000 2.134 66 F HA -0.107 4.436 4.527 0.026 0.000 0.299 66 F C 1.560 177.520 175.800 0.267 0.000 1.097 66 F CA 1.259 59.285 58.000 0.042 0.000 1.264 66 F CB -0.436 38.447 39.000 -0.194 0.000 1.001 66 F HN 0.037 nan 8.300 nan 0.000 0.479 67 L N -0.217 121.169 121.223 0.272 0.000 2.093 67 L HA -0.175 4.178 4.340 0.022 0.000 0.208 67 L C 2.389 179.306 176.870 0.078 0.000 1.085 67 L CA 1.366 56.346 54.840 0.235 0.000 0.755 67 L CB -1.022 41.211 42.059 0.290 0.000 0.904 67 L HN 0.157 nan 8.230 nan 0.000 0.435 68 L N -0.907 120.327 121.223 0.018 0.000 2.046 68 L HA -0.233 4.120 4.340 0.022 0.000 0.208 68 L C 2.153 179.006 176.870 -0.028 0.000 1.077 68 L CA 1.042 55.857 54.840 -0.040 0.000 0.747 68 L CB -0.574 41.391 42.059 -0.155 0.000 0.896 68 L HN 0.270 nan 8.230 nan 0.000 0.432 69 D N -0.453 119.961 120.400 0.024 0.000 2.123 69 D HA -0.237 4.416 4.640 0.022 0.000 0.196 69 D C 1.877 178.237 176.300 0.100 0.000 0.992 69 D CA 1.276 55.365 54.000 0.148 0.000 0.833 69 D CB -0.226 40.803 40.800 0.381 0.000 0.954 69 D HN 0.206 nan 8.370 nan 0.000 0.455 70 F N 1.512 121.265 119.950 -0.330 0.000 2.113 70 F HA -0.096 4.448 4.527 0.028 0.000 0.297 70 F C 2.317 177.801 175.800 -0.527 0.000 1.103 70 F CA 1.405 58.856 58.000 -0.915 0.000 1.248 70 F CB -0.079 37.950 39.000 -1.619 0.000 0.999 70 F HN -0.112 nan 8.300 nan 0.000 0.475 71 E N -0.314 119.707 120.200 -0.298 0.000 2.110 71 E HA -0.266 4.097 4.350 0.022 0.000 0.193 71 E C 2.141 178.611 176.600 -0.217 0.000 0.988 71 E CA 1.445 57.698 56.400 -0.244 0.000 0.804 71 E CB -0.133 29.509 29.700 -0.097 0.000 0.745 71 E HN 0.589 nan 8.360 nan 0.000 0.458 72 Q N -0.263 119.453 119.800 -0.141 0.000 2.119 72 Q HA -0.124 4.229 4.340 0.022 0.000 0.201 72 Q C 2.159 178.088 176.000 -0.117 0.000 0.972 72 Q CA 1.252 57.005 55.803 -0.082 0.000 0.847 72 Q CB -0.090 28.637 28.738 -0.018 0.000 0.903 72 Q HN 0.319 nan 8.270 nan 0.000 0.433 73 A N 0.863 123.580 122.820 -0.172 0.000 1.902 73 A HA -0.162 4.171 4.320 0.022 0.000 0.217 73 A C 2.057 179.471 177.584 -0.283 0.000 1.181 73 A CA 1.071 53.002 52.037 -0.176 0.000 0.623 73 A CB -0.684 18.229 19.000 -0.147 0.000 0.818 73 A HN 0.287 nan 8.150 nan 0.000 0.443 74 L N -0.896 120.043 121.223 -0.473 0.000 2.042 74 L HA -0.273 4.080 4.340 0.022 0.000 0.210 74 L C 2.843 179.598 176.870 -0.191 0.000 1.076 74 L CA 1.719 56.331 54.840 -0.381 0.000 0.749 74 L CB -0.584 41.221 42.059 -0.423 0.000 0.893 74 L HN 0.481 nan 8.230 nan 0.000 0.432 75 Q N -0.599 119.111 119.800 -0.150 0.000 2.291 75 Q HA -0.155 4.198 4.340 0.022 0.000 0.205 75 Q C 2.370 178.333 176.000 -0.061 0.000 0.970 75 Q CA 1.521 57.277 55.803 -0.079 0.000 0.876 75 Q CB -0.082 28.623 28.738 -0.055 0.000 0.935 75 Q HN 0.595 nan 8.270 nan 0.000 0.455 76 S N -0.719 114.940 115.700 -0.068 0.000 2.447 76 S HA -0.062 4.421 4.470 0.022 0.000 0.233 76 S C 1.823 176.399 174.600 -0.039 0.000 1.006 76 S CA 0.800 58.975 58.200 -0.042 0.000 0.957 76 S CB -0.038 63.144 63.200 -0.031 0.000 0.773 76 S HN 0.134 nan 8.310 nan 0.000 0.507 77 V N 0.961 120.841 119.914 -0.057 0.000 2.492 77 V HA 0.214 4.347 4.120 0.022 0.000 0.241 77 V C 0.498 176.568 176.094 -0.040 0.000 1.041 77 V CA 1.194 63.466 62.300 -0.047 0.000 1.057 77 V CB -0.281 31.504 31.823 -0.062 0.000 0.711 77 V HN 0.546 nan 8.190 nan 0.000 0.468 78 D N -0.768 119.604 120.400 -0.047 0.000 2.602 78 D HA 0.174 4.827 4.640 0.022 0.000 0.245 78 D C 0.844 177.128 176.300 -0.028 0.000 1.325 78 D CA 0.431 54.412 54.000 -0.031 0.000 0.952 78 D CB 1.925 42.708 40.800 -0.027 0.000 1.317 78 D HN 0.161 nan 8.370 nan 0.000 0.577 79 S N 1.507 117.195 115.700 -0.020 0.000 2.515 79 S HA -0.135 4.348 4.470 0.022 0.000 0.231 79 S C 1.629 176.224 174.600 -0.009 0.000 0.987 79 S CA 0.980 59.170 58.200 -0.016 0.000 0.936 79 S CB -0.234 62.959 63.200 -0.012 0.000 0.766 79 S HN 0.369 nan 8.310 nan 0.000 0.528 80 S N 0.404 116.100 115.700 -0.006 0.000 2.527 80 S HA 0.197 4.680 4.470 0.022 0.000 0.222 80 S C 0.523 175.129 174.600 0.009 0.000 0.985 80 S CA -0.300 57.900 58.200 -0.000 0.000 0.921 80 S CB -0.470 62.729 63.200 -0.002 0.000 0.772 80 S HN 0.291 nan 8.310 nan 0.000 0.529 81 V N 3.212 123.134 119.914 0.014 0.000 2.546 81 V HA 0.524 4.657 4.120 0.022 0.000 0.284 81 V C 0.629 176.748 176.094 0.042 0.000 1.050 81 V CA 0.040 62.371 62.300 0.052 0.000 0.981 81 V CB 1.123 32.986 31.823 0.067 0.000 0.990 81 V HN 0.693 nan 8.190 nan 0.000 0.474 82 T N 2.414 117.004 114.554 0.061 0.000 2.916 82 T HA 0.650 5.013 4.350 0.022 0.000 0.292 82 T C -0.792 173.950 174.700 0.069 0.000 1.064 82 T CA -0.862 61.257 62.100 0.032 0.000 1.011 82 T CB 1.591 70.458 68.868 -0.002 0.000 1.152 82 T HN 0.341 nan 8.240 nan 0.000 0.510 83 L N 3.496 124.746 121.223 0.044 0.000 2.361 83 L HA 0.466 4.819 4.340 0.022 0.000 0.278 83 L C -2.267 174.614 176.870 0.018 0.000 1.113 83 L CA -1.761 53.136 54.840 0.095 0.000 0.849 83 L CB 0.125 42.261 42.059 0.127 0.000 1.155 83 L HN 0.509 nan 8.230 nan 0.000 0.452 84 P HA 0.257 nan 4.420 nan 0.000 0.278 84 P C -1.754 175.595 177.300 0.082 0.000 1.266 84 P CA -0.208 62.840 63.100 -0.088 0.000 0.807 84 P CB 0.733 32.293 31.700 -0.233 0.000 1.094 85 Y N -2.237 118.115 120.300 0.086 0.000 2.509 85 Y HA 0.691 5.252 4.550 0.018 0.000 0.341 85 Y C -1.241 174.725 175.900 0.110 0.000 1.038 85 Y CA -1.523 56.664 58.100 0.147 0.000 1.089 85 Y CB 1.028 39.621 38.460 0.221 0.000 1.241 85 Y HN 0.381 nan 8.280 nan 0.000 0.468 86 W N 5.175 126.509 121.300 0.057 0.000 2.278 86 W HA 0.362 5.033 4.660 0.019 0.000 0.317 86 W C -1.048 175.167 176.519 -0.507 0.000 1.030 86 W CA -1.682 55.562 57.345 -0.169 0.000 1.334 86 W CB 0.947 30.352 29.460 -0.092 0.000 1.215 86 W HN 0.695 nan 8.180 nan 0.000 0.405 87 D N 6.526 126.542 120.400 -0.641 0.000 2.435 87 D HA -0.001 4.652 4.640 0.022 0.000 0.230 87 D C 1.304 176.932 176.300 -1.119 0.000 1.215 87 D CA -0.364 52.714 54.000 -1.537 0.000 0.947 87 D CB 0.126 40.392 40.800 -0.890 0.000 1.048 87 D HN 0.623 nan 8.370 nan 0.000 0.512 88 W N 2.709 123.277 121.300 -1.220 0.000 2.699 88 W HA -0.086 4.587 4.660 0.022 0.000 0.249 88 W C 1.409 177.606 176.519 -0.536 0.000 1.280 88 W CA 0.423 57.091 57.345 -1.128 0.000 1.345 88 W CB -1.276 27.245 29.460 -1.564 0.000 1.128 88 W HN 0.404 nan 8.180 nan 0.000 0.642 89 S N 1.346 116.910 115.700 -0.227 0.000 2.406 89 S HA 0.056 4.539 4.470 0.022 0.000 0.228 89 S C 2.072 176.631 174.600 -0.069 0.000 1.020 89 S CA 1.164 59.344 58.200 -0.034 0.000 0.965 89 S CB -0.560 62.634 63.200 -0.010 0.000 0.798 89 S HN 0.175 nan 8.310 nan 0.000 0.488 90 A N 1.588 124.326 122.820 -0.135 0.000 1.924 90 A HA 0.216 4.549 4.320 0.022 0.000 0.211 90 A C 0.858 178.444 177.584 0.004 0.000 1.198 90 A CA 0.494 52.495 52.037 -0.059 0.000 0.657 90 A CB -0.076 18.877 19.000 -0.078 0.000 0.852 90 A HN 0.482 nan 8.150 nan 0.000 0.454 91 D N 0.643 121.068 120.400 0.041 0.000 2.518 91 D HA 0.231 4.884 4.640 0.022 0.000 0.230 91 D C 0.440 176.921 176.300 0.302 0.000 1.138 91 D CA -0.078 54.035 54.000 0.187 0.000 0.964 91 D CB 0.393 41.339 40.800 0.244 0.000 1.011 91 D HN 0.603 nan 8.370 nan 0.000 0.517 92 R N -0.516 120.095 120.500 0.185 0.000 2.508 92 R HA 0.105 4.458 4.340 0.022 0.000 0.300 92 R C 0.414 176.816 176.300 0.170 0.000 0.970 92 R CA -0.298 55.864 56.100 0.103 0.000 1.102 92 R CB 0.252 30.559 30.300 0.011 0.000 1.246 92 R HN 0.160 nan 8.270 nan 0.000 0.539 93 T N -2.789 111.938 114.554 0.288 0.000 2.926 93 T HA 0.269 4.632 4.350 0.022 0.000 0.289 93 T C 1.202 176.165 174.700 0.438 0.000 1.054 93 T CA -0.346 61.959 62.100 0.341 0.000 1.015 93 T CB 1.845 70.844 68.868 0.219 0.000 1.167 93 T HN 0.012 nan 8.240 nan 0.000 0.526 94 V N -0.672 119.431 119.914 0.315 0.000 3.141 94 V HA 0.142 4.275 4.120 0.022 0.000 0.265 94 V C 1.980 178.198 176.094 0.208 0.000 1.126 94 V CA 0.781 63.173 62.300 0.153 0.000 1.141 94 V CB -1.192 30.602 31.823 -0.048 0.000 0.743 94 V HN 0.835 nan 8.190 nan 0.000 0.492 95 R N 0.992 121.617 120.500 0.209 0.000 2.310 95 R HA 0.464 4.817 4.340 0.022 0.000 0.202 95 R C 1.131 177.550 176.300 0.198 0.000 0.933 95 R CA 0.460 56.663 56.100 0.172 0.000 1.054 95 R CB -0.028 30.344 30.300 0.121 0.000 0.985 95 R HN 0.618 nan 8.270 nan 0.000 0.489 96 A N 0.963 123.951 122.820 0.281 0.000 2.483 96 A HA 0.033 4.366 4.320 0.022 0.000 0.238 96 A C 1.375 179.024 177.584 0.108 0.000 1.070 96 A CA 0.214 52.364 52.037 0.188 0.000 0.770 96 A CB 0.417 19.532 19.000 0.192 0.000 1.008 96 A HN 0.382 nan 8.150 nan 0.000 0.497 97 S N 1.840 117.569 115.700 0.049 0.000 2.440 97 S HA -0.188 4.295 4.470 0.022 0.000 0.238 97 S C 1.661 176.255 174.600 -0.009 0.000 1.010 97 S CA 1.283 59.514 58.200 0.051 0.000 0.972 97 S CB -0.625 62.611 63.200 0.061 0.000 0.774 97 S HN 0.924 nan 8.310 nan 0.000 0.501 98 L N 0.622 121.684 121.223 -0.268 0.000 2.089 98 L HA 0.010 4.363 4.340 0.022 0.000 0.213 98 L C 1.608 178.046 176.870 -0.720 0.000 1.079 98 L CA 1.489 55.864 54.840 -0.775 0.000 0.758 98 L CB -0.937 40.285 42.059 -1.395 0.000 0.891 98 L HN 0.541 nan 8.230 nan 0.000 0.433 99 W N -0.361 120.838 121.300 -0.168 0.000 3.325 99 W HA 0.531 5.206 4.660 0.025 0.000 0.370 99 W C 0.978 177.487 176.519 -0.017 0.000 1.169 99 W CA -0.320 56.961 57.345 -0.106 0.000 1.874 99 W CB -0.492 28.923 29.460 -0.076 0.000 1.076 99 W HN 0.133 nan 8.180 nan 0.000 0.684 100 A N 1.647 124.569 122.820 0.171 0.000 2.332 100 A HA 0.252 4.585 4.320 0.022 0.000 0.258 100 A C -1.142 176.528 177.584 0.144 0.000 1.087 100 A CA -1.032 51.095 52.037 0.149 0.000 0.802 100 A CB 0.203 19.277 19.000 0.125 0.000 1.042 100 A HN -0.050 nan 8.150 nan 0.000 0.489 101 P HA -0.113 nan 4.420 nan 0.000 0.225 101 P C 0.380 177.720 177.300 0.068 0.000 1.148 101 P CA 1.414 64.560 63.100 0.077 0.000 0.779 101 P CB -0.021 31.706 31.700 0.046 0.000 0.780 102 D N -2.692 117.758 120.400 0.083 0.000 2.328 102 D HA -0.023 4.630 4.640 0.022 0.000 0.221 102 D C 0.859 177.236 176.300 0.128 0.000 1.072 102 D CA -0.030 54.005 54.000 0.059 0.000 0.850 102 D CB -0.280 40.533 40.800 0.023 0.000 0.922 102 D HN 0.070 nan 8.370 nan 0.000 0.516 103 F N 0.234 120.194 119.950 0.017 0.000 1.964 103 F HA 0.360 4.899 4.527 0.020 0.000 0.217 103 F C 0.866 176.750 175.800 0.140 0.000 1.267 103 F CA -0.442 57.587 58.000 0.049 0.000 1.271 103 F CB -0.275 38.711 39.000 -0.024 0.000 1.937 103 F HN -0.227 nan 8.300 nan 0.000 0.147 104 L N 0.714 122.058 121.223 0.202 0.000 2.607 104 L HA 0.376 4.729 4.340 0.022 0.000 0.228 104 L C 0.692 177.738 176.870 0.293 0.000 1.123 104 L CA 0.471 55.442 54.840 0.219 0.000 0.890 104 L CB -0.650 41.285 42.059 -0.206 0.000 1.103 104 L HN 0.602 nan 8.230 nan 0.000 0.468 105 G N 0.030 108.969 108.800 0.232 0.000 2.860 105 G HA2 -0.128 3.845 3.960 0.022 0.000 0.553 105 G HA3 -0.128 3.845 3.960 0.022 0.000 0.553 105 G C 0.117 175.185 174.900 0.280 0.000 1.439 105 G CA -0.478 44.746 45.100 0.206 0.000 0.879 105 G HN 0.371 nan 8.290 nan 0.000 0.545 106 G N -1.517 107.381 108.800 0.163 0.000 2.782 106 G HA2 0.753 4.726 3.960 0.022 0.000 0.201 106 G HA3 0.753 4.726 3.960 0.022 0.000 0.201 106 G C 0.609 175.459 174.900 -0.083 0.000 1.374 106 G CA 0.918 46.063 45.100 0.076 0.000 1.039 106 G HN 1.411 nan 8.290 nan 0.000 0.576 107 T N -1.211 113.225 114.554 -0.198 0.000 2.788 107 T HA 0.490 4.853 4.350 0.022 0.000 0.287 107 T C 0.920 175.542 174.700 -0.130 0.000 1.007 107 T CA 0.363 62.307 62.100 -0.258 0.000 1.005 107 T CB 0.268 68.947 68.868 -0.315 0.000 1.012 107 T HN 0.692 nan 8.240 nan 0.000 0.530 108 G N 1.236 109.965 108.800 -0.118 0.000 2.476 108 G HA2 0.462 4.435 3.960 0.022 0.000 0.269 108 G HA3 0.462 4.435 3.960 0.022 0.000 0.269 108 G C -0.097 174.770 174.900 -0.055 0.000 1.195 108 G CA -0.814 44.257 45.100 -0.049 0.000 0.843 108 G HN 0.990 nan 8.290 nan 0.000 0.545 109 R N -0.203 120.276 120.500 -0.034 0.000 2.738 109 R HA 0.200 4.553 4.340 0.022 0.000 0.268 109 R C 1.443 177.722 176.300 -0.036 0.000 1.062 109 R CA 0.352 56.429 56.100 -0.039 0.000 1.158 109 R CB 0.504 30.781 30.300 -0.039 0.000 1.046 109 R HN 0.485 nan 8.270 nan 0.000 0.493 110 S N 0.283 115.959 115.700 -0.039 0.000 2.428 110 S HA -0.176 4.307 4.470 0.022 0.000 0.230 110 S C 1.744 176.329 174.600 -0.024 0.000 1.014 110 S CA 1.063 59.241 58.200 -0.038 0.000 0.957 110 S CB -0.635 62.541 63.200 -0.039 0.000 0.784 110 S HN 0.854 nan 8.310 nan 0.000 0.499 111 T N 0.653 115.195 114.554 -0.020 0.000 2.812 111 T HA -0.065 4.298 4.350 0.022 0.000 0.264 111 T C 1.161 175.866 174.700 0.008 0.000 1.042 111 T CA 1.350 63.443 62.100 -0.011 0.000 1.140 111 T CB -0.506 68.351 68.868 -0.018 0.000 0.870 111 T HN 0.673 nan 8.240 nan 0.000 0.445 112 D N -0.590 119.822 120.400 0.020 0.000 2.539 112 D HA 0.281 4.934 4.640 0.022 0.000 0.232 112 D C 1.398 177.781 176.300 0.139 0.000 1.256 112 D CA 0.208 54.259 54.000 0.085 0.000 0.810 112 D CB -0.424 40.430 40.800 0.091 0.000 1.090 112 D HN 0.580 nan 8.370 nan 0.000 0.519 113 G N 1.378 110.222 108.800 0.072 0.000 2.168 113 G HA2 -0.386 3.587 3.960 0.022 0.000 0.263 113 G HA3 -0.386 3.587 3.960 0.022 0.000 0.263 113 G C 0.307 175.280 174.900 0.122 0.000 0.977 113 G CA 0.190 45.333 45.100 0.072 0.000 0.659 113 G HN 0.606 nan 8.290 nan 0.000 0.533 114 R N 0.451 121.021 120.500 0.116 0.000 2.449 114 R HA 0.393 4.746 4.340 0.022 0.000 0.296 114 R C 0.612 176.952 176.300 0.066 0.000 1.047 114 R CA -0.342 55.827 56.100 0.116 0.000 1.018 114 R CB 0.400 30.580 30.300 -0.201 0.000 0.962 114 R HN 0.071 nan 8.270 nan 0.000 0.428 115 V N 7.057 127.042 119.914 0.118 0.000 2.585 115 V HA -0.046 4.087 4.120 0.022 0.000 0.296 115 V C 1.102 177.233 176.094 0.062 0.000 1.035 115 V CA 0.418 62.767 62.300 0.081 0.000 1.084 115 V CB 1.327 33.222 31.823 0.120 0.000 0.953 115 V HN 0.880 nan 8.190 nan 0.000 0.483 116 M N 2.977 122.596 119.600 0.033 0.000 2.308 116 M HA 0.261 4.754 4.480 0.022 0.000 0.269 116 M C 0.146 176.460 176.300 0.024 0.000 1.040 116 M CA 0.075 55.385 55.300 0.017 0.000 1.024 116 M CB -0.243 32.354 32.600 -0.005 0.000 1.465 116 M HN 0.883 nan 8.290 nan 0.000 0.517 117 D N -0.884 119.539 120.400 0.038 0.000 2.636 117 D HA 0.633 5.286 4.640 0.022 0.000 0.275 117 D C 0.299 176.626 176.300 0.045 0.000 1.130 117 D CA -0.126 53.895 54.000 0.034 0.000 1.031 117 D CB 1.042 41.862 40.800 0.034 0.000 1.451 117 D HN 0.150 nan 8.370 nan 0.000 0.505 118 G N -0.474 108.340 108.800 0.023 0.000 2.795 118 G HA2 -0.115 3.858 3.960 0.022 0.000 0.664 118 G HA3 -0.115 3.858 3.960 0.022 0.000 0.664 118 G C -2.180 172.648 174.900 -0.121 0.000 1.381 118 G CA -0.281 44.818 45.100 -0.003 0.000 0.853 118 G HN 0.537 nan 8.290 nan 0.000 0.545 119 P HA 0.118 nan 4.420 nan 0.000 0.226 119 P C 1.182 178.052 177.300 -0.717 0.000 1.153 119 P CA 1.193 63.940 63.100 -0.588 0.000 0.777 119 P CB -0.048 31.088 31.700 -0.940 0.000 0.794 120 F N -1.044 118.815 119.950 -0.151 0.000 2.695 120 F HA 0.375 4.914 4.527 0.020 0.000 0.303 120 F C 1.315 177.103 175.800 -0.021 0.000 1.091 120 F CA -0.721 57.104 58.000 -0.291 0.000 1.300 120 F CB -0.380 38.175 39.000 -0.742 0.000 1.071 120 F HN -0.222 nan 8.300 nan 0.000 0.578 121 A N 0.799 123.684 122.820 0.108 0.000 2.511 121 A HA 0.445 4.778 4.320 0.022 0.000 0.242 121 A C 1.642 179.333 177.584 0.177 0.000 1.069 121 A CA 0.459 52.579 52.037 0.139 0.000 0.763 121 A CB 0.251 19.295 19.000 0.072 0.000 1.001 121 A HN 0.423 nan 8.150 nan 0.000 0.498 122 A N 2.342 125.287 122.820 0.208 0.000 1.948 122 A HA -0.143 4.190 4.320 0.022 0.000 0.220 122 A C 2.407 180.069 177.584 0.129 0.000 1.177 122 A CA 2.473 54.636 52.037 0.210 0.000 0.636 122 A CB -1.100 18.036 19.000 0.228 0.000 0.815 122 A HN 1.792 nan 8.150 nan 0.000 0.449 123 S N -0.057 115.692 115.700 0.081 0.000 2.442 123 S HA -0.181 4.302 4.470 0.022 0.000 0.236 123 S C 1.819 176.449 174.600 0.049 0.000 1.007 123 S CA 1.900 60.128 58.200 0.048 0.000 0.965 123 S CB -1.445 61.769 63.200 0.022 0.000 0.773 123 S HN 0.860 nan 8.310 nan 0.000 0.504 124 T N -2.087 112.503 114.554 0.059 0.000 2.962 124 T HA 0.289 4.652 4.350 0.022 0.000 0.270 124 T C 1.852 176.587 174.700 0.059 0.000 1.088 124 T CA 1.075 63.201 62.100 0.044 0.000 1.127 124 T CB -1.063 67.822 68.868 0.029 0.000 0.883 124 T HN 1.291 nan 8.240 nan 0.000 0.493 125 G N 1.475 110.326 108.800 0.085 0.000 2.162 125 G HA2 -0.318 3.655 3.960 0.022 0.000 0.260 125 G HA3 -0.318 3.655 3.960 0.022 0.000 0.260 125 G C 0.558 175.520 174.900 0.103 0.000 0.976 125 G CA 0.412 45.563 45.100 0.084 0.000 0.655 125 G HN 0.641 nan 8.290 nan 0.000 0.533 126 N N -1.140 117.646 118.700 0.144 0.000 2.205 126 N HA 0.220 4.973 4.740 0.022 0.000 0.201 126 N C 0.226 175.943 175.510 0.346 0.000 1.128 126 N CA -0.259 52.900 53.050 0.181 0.000 0.867 126 N CB 0.341 38.907 38.487 0.131 0.000 0.996 126 N HN 0.480 nan 8.380 nan 0.000 0.503 127 W N 3.350 124.696 121.300 0.076 0.000 1.485 127 W HA 0.280 4.950 4.660 0.018 0.000 0.305 127 W C -3.027 173.556 176.519 0.107 0.000 0.879 127 W CA -1.198 56.215 57.345 0.112 0.000 1.822 127 W CB 0.877 30.457 29.460 0.199 0.000 1.990 127 W HN -0.130 nan 8.180 nan 0.000 0.441 128 P HA 0.090 nan 4.420 nan 0.000 0.271 128 P C -0.055 177.143 177.300 -0.169 0.000 1.216 128 P CA 0.241 63.313 63.100 -0.047 0.000 0.771 128 P CB 1.431 33.106 31.700 -0.042 0.000 0.864 129 I N 4.116 124.651 120.570 -0.058 0.000 2.308 129 I HA 0.097 4.279 4.170 0.022 0.000 0.293 129 I C 1.248 177.342 176.117 -0.039 0.000 1.078 129 I CA 0.083 61.347 61.300 -0.060 0.000 1.292 129 I CB -0.262 37.737 38.000 -0.002 0.000 1.423 129 I HN 0.327 nan 8.210 nan 0.000 0.493 130 N N 4.266 122.941 118.700 -0.042 0.000 2.499 130 N HA 0.035 4.788 4.740 0.022 0.000 0.182 130 N C 0.460 175.974 175.510 0.008 0.000 1.034 130 N CA 0.547 53.589 53.050 -0.014 0.000 0.882 130 N CB 0.582 39.061 38.487 -0.014 0.000 1.125 130 N HN 0.284 nan 8.380 nan 0.000 0.436 131 V N 4.573 124.502 119.914 0.025 0.000 2.356 131 V HA 0.262 4.395 4.120 0.022 0.000 0.258 131 V C 0.271 176.387 176.094 0.035 0.000 1.065 131 V CA -0.187 62.137 62.300 0.041 0.000 0.935 131 V CB -0.366 31.500 31.823 0.072 0.000 1.061 131 V HN 0.303 nan 8.190 nan 0.000 0.484 132 R N 2.993 123.505 120.500 0.020 0.000 2.734 132 R HA 0.626 4.979 4.340 0.022 0.000 0.271 132 R C -0.170 176.132 176.300 0.003 0.000 1.021 132 R CA -0.657 55.449 56.100 0.009 0.000 0.893 132 R CB 1.927 32.221 30.300 -0.009 0.000 1.244 132 R HN 0.206 nan 8.270 nan 0.000 0.464 133 V N -3.014 116.899 119.914 -0.002 0.000 3.621 133 V HA 0.241 4.374 4.120 0.022 0.000 0.285 133 V C -0.307 175.779 176.094 -0.013 0.000 1.346 133 V CA 1.075 63.372 62.300 -0.006 0.000 1.104 133 V CB -1.163 30.658 31.823 -0.003 0.000 0.913 133 V HN 0.893 nan 8.190 nan 0.000 0.432 134 D N -1.608 118.780 120.400 -0.021 0.000 2.677 134 D HA 0.330 4.983 4.640 0.022 0.000 0.298 134 D C 0.984 177.266 176.300 -0.030 0.000 1.250 134 D CA 0.157 54.142 54.000 -0.024 0.000 0.888 134 D CB 0.922 41.704 40.800 -0.030 0.000 1.397 134 D HN -0.023 nan 8.370 nan 0.000 0.461 135 S N -1.090 114.596 115.700 -0.023 0.000 2.474 135 S HA -0.080 4.403 4.470 0.022 0.000 0.235 135 S C 0.669 175.249 174.600 -0.032 0.000 0.997 135 S CA 0.116 58.308 58.200 -0.013 0.000 0.949 135 S CB -0.561 62.644 63.200 0.007 0.000 0.766 135 S HN 0.429 nan 8.310 nan 0.000 0.517 136 R N 1.853 122.293 120.500 -0.099 0.000 2.389 136 R HA 0.293 4.646 4.340 0.022 0.000 0.295 136 R C 0.770 176.925 176.300 -0.242 0.000 1.075 136 R CA 0.607 56.566 56.100 -0.236 0.000 1.005 136 R CB 0.478 30.457 30.300 -0.535 0.000 0.987 136 R HN 0.477 nan 8.270 nan 0.000 0.452 137 T N -1.181 113.294 114.554 -0.131 0.000 3.174 137 T HA 0.141 4.504 4.350 0.022 0.000 0.269 137 T C -0.225 174.523 174.700 0.080 0.000 1.017 137 T CA -0.516 61.576 62.100 -0.014 0.000 0.899 137 T CB -0.199 68.704 68.868 0.057 0.000 1.077 137 T HN 0.549 nan 8.240 nan 0.000 0.552 138 Y N -0.066 120.288 120.300 0.089 0.000 2.409 138 Y HA 0.776 5.339 4.550 0.021 0.000 0.339 138 Y C -0.195 175.798 175.900 0.156 0.000 1.033 138 Y CA -2.669 55.505 58.100 0.124 0.000 1.094 138 Y CB 0.626 39.144 38.460 0.096 0.000 1.210 138 Y HN -0.043 nan 8.280 nan 0.000 0.456 139 L N 4.267 125.718 121.223 0.380 0.000 2.499 139 L HA 0.289 4.642 4.340 0.022 0.000 0.273 139 L C -0.438 176.605 176.870 0.289 0.000 1.195 139 L CA 0.353 55.388 54.840 0.326 0.000 0.882 139 L CB 0.054 42.344 42.059 0.385 0.000 1.133 139 L HN 0.831 nan 8.230 nan 0.000 0.483 140 R N 4.897 125.509 120.500 0.187 0.000 2.740 140 R HA 0.774 5.127 4.340 0.022 0.000 0.282 140 R C -0.914 175.432 176.300 0.076 0.000 0.969 140 R CA -0.922 55.266 56.100 0.146 0.000 0.918 140 R CB 1.955 32.316 30.300 0.100 0.000 1.175 140 R HN 0.652 nan 8.270 nan 0.000 0.464 141 R N 0.090 120.598 120.500 0.015 0.000 2.710 141 R HA 0.417 4.770 4.340 0.022 0.000 0.270 141 R C -1.250 174.965 176.300 -0.140 0.000 1.021 141 R CA -0.833 55.220 56.100 -0.078 0.000 0.889 141 R CB 2.514 32.722 30.300 -0.154 0.000 1.243 141 R HN 0.463 nan 8.270 nan 0.000 0.464 142 S N 1.964 117.531 115.700 -0.222 0.000 2.293 142 S HA 0.270 4.753 4.470 0.022 0.000 0.154 142 S C -0.445 173.871 174.600 -0.473 0.000 1.602 142 S CA -0.660 57.374 58.200 -0.276 0.000 1.260 142 S CB 0.309 63.394 63.200 -0.191 0.000 1.270 142 S HN 0.321 nan 8.310 nan 0.000 0.416 143 L N 2.102 122.933 121.223 -0.654 0.000 2.534 143 L HA 0.280 4.633 4.340 0.022 0.000 0.271 143 L C 1.452 177.582 176.870 -1.234 0.000 1.178 143 L CA 0.455 54.589 54.840 -1.176 0.000 0.907 143 L CB -0.181 41.153 42.059 -1.208 0.000 1.164 143 L HN 0.870 nan 8.230 nan 0.000 0.482 144 G N 2.643 110.382 108.800 -1.769 0.000 2.162 144 G HA2 -0.276 3.697 3.960 0.022 0.000 0.260 144 G HA3 -0.276 3.697 3.960 0.022 0.000 0.260 144 G C 0.893 175.513 174.900 -0.468 0.000 0.976 144 G CA 0.339 44.818 45.100 -1.035 0.000 0.655 144 G HN 0.885 nan 8.290 nan 0.000 0.533 145 G N -0.159 108.389 108.800 -0.419 0.000 2.394 145 G HA2 0.159 4.132 3.960 0.022 0.000 0.214 145 G HA3 0.159 4.132 3.960 0.022 0.000 0.214 145 G C 1.632 176.442 174.900 -0.151 0.000 1.176 145 G CA 1.801 46.759 45.100 -0.236 0.000 0.786 145 G HN 0.776 nan 8.290 nan 0.000 0.533 146 S N -1.248 114.370 115.700 -0.137 0.000 2.540 146 S HA 0.468 4.951 4.470 0.022 0.000 0.218 146 S C -0.321 174.256 174.600 -0.039 0.000 0.977 146 S CA -0.130 58.026 58.200 -0.073 0.000 0.918 146 S CB 0.722 63.887 63.200 -0.059 0.000 0.806 146 S HN 0.175 nan 8.310 nan 0.000 0.496 147 V N 0.127 120.027 119.914 -0.023 0.000 3.000 147 V HA 0.613 4.746 4.120 0.022 0.000 0.300 147 V C 0.364 176.526 176.094 0.113 0.000 1.251 147 V CA -0.366 61.960 62.300 0.042 0.000 0.972 147 V CB 1.550 33.408 31.823 0.058 0.000 1.065 147 V HN 0.099 nan 8.190 nan 0.000 0.431 148 A N 4.474 127.356 122.820 0.103 0.000 1.877 148 A HA 0.192 4.525 4.320 0.022 0.000 0.216 148 A C 0.704 178.425 177.584 0.227 0.000 1.186 148 A CA 1.320 53.427 52.037 0.117 0.000 0.620 148 A CB -0.075 18.966 19.000 0.068 0.000 0.822 148 A HN 0.805 nan 8.150 nan 0.000 0.443 149 E N -1.388 118.928 120.200 0.194 0.000 2.383 149 E HA 0.528 4.891 4.350 0.022 0.000 0.275 149 E C -1.325 175.230 176.600 -0.075 0.000 0.918 149 E CA -0.667 55.804 56.400 0.120 0.000 0.764 149 E CB 1.459 31.184 29.700 0.043 0.000 1.252 149 E HN 0.275 nan 8.360 nan 0.000 0.449 150 L N 1.973 122.979 121.223 -0.361 0.000 2.464 150 L HA 0.246 4.599 4.340 0.022 0.000 0.264 150 L C -2.027 174.699 176.870 -0.241 0.000 1.199 150 L CA -1.528 53.002 54.840 -0.516 0.000 0.818 150 L CB -0.083 41.539 42.059 -0.729 0.000 1.102 150 L HN 0.155 nan 8.230 nan 0.000 0.473 151 P HA 0.033 nan 4.420 nan 0.000 0.268 151 P C -0.665 176.674 177.300 0.065 0.000 1.208 151 P CA -0.226 62.849 63.100 -0.042 0.000 0.777 151 P CB 0.453 32.160 31.700 0.012 0.000 0.875 152 T N -0.803 113.791 114.554 0.067 0.000 2.927 152 T HA 0.341 4.704 4.350 0.022 0.000 0.281 152 T C 1.190 175.946 174.700 0.093 0.000 0.998 152 T CA -0.609 61.532 62.100 0.069 0.000 1.019 152 T CB 1.111 70.005 68.868 0.043 0.000 1.061 152 T HN 0.069 nan 8.240 nan 0.000 0.518 153 R N 1.092 121.632 120.500 0.066 0.000 2.091 153 R HA -0.003 4.350 4.340 0.022 0.000 0.238 153 R C 2.461 178.801 176.300 0.067 0.000 1.136 153 R CA 2.065 58.203 56.100 0.063 0.000 0.959 153 R CB -1.593 28.729 30.300 0.037 0.000 0.856 153 R HN 0.868 nan 8.270 nan 0.000 0.437 154 A N 0.200 123.053 122.820 0.056 0.000 1.969 154 A HA -0.125 4.208 4.320 0.022 0.000 0.218 154 A C 2.005 179.629 177.584 0.067 0.000 1.169 154 A CA 1.553 53.622 52.037 0.053 0.000 0.635 154 A CB -0.384 18.640 19.000 0.041 0.000 0.810 154 A HN 0.513 nan 8.150 nan 0.000 0.445 155 E N -0.390 119.856 120.200 0.076 0.000 2.072 155 E HA -0.114 4.249 4.350 0.022 0.000 0.191 155 E C 1.983 178.655 176.600 0.119 0.000 0.985 155 E CA 1.231 57.682 56.400 0.086 0.000 0.801 155 E CB -0.251 29.495 29.700 0.075 0.000 0.750 155 E HN 0.383 nan 8.360 nan 0.000 0.452 156 V N 1.906 121.908 119.914 0.147 0.000 2.287 156 V HA -0.253 3.880 4.120 0.022 0.000 0.248 156 V C 2.202 178.384 176.094 0.147 0.000 1.053 156 V CA 1.774 64.177 62.300 0.172 0.000 1.027 156 V CB -0.432 31.491 31.823 0.168 0.000 0.646 156 V HN 0.226 nan 8.190 nan 0.000 0.447 157 E N 0.634 120.900 120.200 0.110 0.000 2.110 157 E HA -0.172 4.191 4.350 0.022 0.000 0.193 157 E C 2.514 179.182 176.600 0.114 0.000 0.988 157 E CA 1.626 58.085 56.400 0.099 0.000 0.804 157 E CB -0.524 29.214 29.700 0.063 0.000 0.745 157 E HN 0.764 nan 8.360 nan 0.000 0.458 158 S N 0.350 116.111 115.700 0.102 0.000 2.419 158 S HA -0.105 4.378 4.470 0.022 0.000 0.235 158 S C 2.160 176.831 174.600 0.117 0.000 1.019 158 S CA 1.229 59.483 58.200 0.091 0.000 0.982 158 S CB -0.352 62.889 63.200 0.069 0.000 0.789 158 S HN 0.057 nan 8.310 nan 0.000 0.490 159 V N 1.527 121.541 119.914 0.166 0.000 2.535 159 V HA 0.111 4.244 4.120 0.022 0.000 0.246 159 V C 2.430 178.770 176.094 0.411 0.000 1.045 159 V CA 1.153 63.594 62.300 0.236 0.000 1.058 159 V CB -0.671 31.284 31.823 0.220 0.000 0.689 159 V HN 0.452 nan 8.190 nan 0.000 0.461 160 L N 0.503 121.955 121.223 0.382 0.000 2.265 160 L HA -0.123 4.230 4.340 0.022 0.000 0.215 160 L C 2.549 179.674 176.870 0.425 0.000 1.117 160 L CA 1.316 56.410 54.840 0.424 0.000 0.782 160 L CB -0.653 41.557 42.059 0.252 0.000 0.914 160 L HN 0.363 nan 8.230 nan 0.000 0.441 161 A N -0.058 122.940 122.820 0.298 0.000 2.119 161 A HA 0.054 4.387 4.320 0.022 0.000 0.217 161 A C 1.188 178.963 177.584 0.318 0.000 1.153 161 A CA 0.228 52.420 52.037 0.260 0.000 0.692 161 A CB -0.488 18.594 19.000 0.136 0.000 0.799 161 A HN 0.286 nan 8.150 nan 0.000 0.458 162 I N 1.539 122.276 120.570 0.278 0.000 2.517 162 I HA -0.019 4.164 4.170 0.022 0.000 0.285 162 I C 1.567 177.732 176.117 0.080 0.000 1.106 162 I CA 0.179 61.582 61.300 0.171 0.000 1.402 162 I CB 1.249 39.337 38.000 0.147 0.000 1.399 162 I HN 0.349 nan 8.210 nan 0.000 0.535 163 S N 4.441 120.142 115.700 0.001 0.000 2.446 163 S HA 0.142 4.625 4.470 0.022 0.000 0.225 163 S C 1.006 175.662 174.600 0.094 0.000 1.016 163 S CA -0.066 58.012 58.200 -0.204 0.000 0.943 163 S CB 0.111 63.326 63.200 0.026 0.000 0.786 163 S HN 0.676 nan 8.310 nan 0.000 0.508 164 A N 1.311 124.232 122.820 0.167 0.000 2.409 164 A HA 0.498 4.831 4.320 0.022 0.000 0.262 164 A C 0.588 178.351 177.584 0.299 0.000 1.113 164 A CA -0.563 51.614 52.037 0.233 0.000 0.790 164 A CB -0.197 18.891 19.000 0.146 0.000 1.046 164 A HN 0.452 nan 8.150 nan 0.000 0.496 165 Y N 1.971 122.419 120.300 0.247 0.000 2.097 165 Y HA -0.083 4.480 4.550 0.021 0.000 0.282 165 Y C 0.624 176.514 175.900 -0.016 0.000 1.152 165 Y CA 2.496 60.582 58.100 -0.023 0.000 1.136 165 Y CB 0.304 38.765 38.460 0.001 0.000 0.975 165 Y HN 0.703 nan 8.280 nan 0.000 0.498 166 D N -1.406 119.052 120.400 0.096 0.000 2.639 166 D HA 0.451 5.104 4.640 0.022 0.000 0.271 166 D C -1.876 174.529 176.300 0.176 0.000 1.254 166 D CA -0.456 53.579 54.000 0.058 0.000 0.810 166 D CB 1.330 42.178 40.800 0.079 0.000 1.351 166 D HN 0.101 nan 8.370 nan 0.000 0.427 167 L N 0.849 122.062 121.223 -0.016 0.000 2.465 167 L HA 0.457 4.810 4.340 0.022 0.000 0.257 167 L C -2.427 173.920 176.870 -0.872 0.000 0.988 167 L CA -1.996 52.671 54.840 -0.287 0.000 0.827 167 L CB 2.713 44.689 42.059 -0.139 0.000 1.397 167 L HN 0.175 nan 8.230 nan 0.000 0.410 168 P HA 0.008 nan 4.420 nan 0.000 0.265 168 P C -2.182 174.861 177.300 -0.429 0.000 1.187 168 P CA -0.522 62.037 63.100 -0.901 0.000 0.766 168 P CB 0.031 31.462 31.700 -0.448 0.000 0.820 169 P HA 0.074 nan 4.420 nan 0.000 0.253 169 P C -0.649 176.585 177.300 -0.109 0.000 1.459 169 P CA -0.354 62.619 63.100 -0.211 0.000 0.908 169 P CB -0.365 31.271 31.700 -0.108 0.000 1.470 170 Y N -0.138 120.136 120.300 -0.043 0.000 3.168 170 Y HA -0.309 4.255 4.550 0.023 0.000 0.207 170 Y C 0.825 176.685 175.900 -0.066 0.000 1.280 170 Y CA 0.469 58.540 58.100 -0.048 0.000 1.235 170 Y CB -2.430 36.017 38.460 -0.022 0.000 1.370 170 Y HN 0.396 nan 8.280 nan 0.000 0.537 171 N N -2.202 116.498 118.700 0.001 0.000 3.587 171 N HA 0.328 5.081 4.740 0.022 0.000 0.339 171 N C 0.715 176.134 175.510 -0.152 0.000 1.636 171 N CA -0.300 52.702 53.050 -0.081 0.000 0.788 171 N CB -0.131 38.295 38.487 -0.102 0.000 2.205 171 N HN -0.076 nan 8.380 nan 0.000 0.600 172 S N -1.969 113.554 115.700 -0.294 0.000 2.507 172 S HA 0.095 4.578 4.470 0.022 0.000 0.235 172 S C 1.369 175.854 174.600 -0.193 0.000 0.988 172 S CA 0.643 58.610 58.200 -0.388 0.000 0.944 172 S CB -0.788 61.866 63.200 -0.910 0.000 0.762 172 S HN 0.814 nan 8.310 nan 0.000 0.526 173 A N 0.893 123.615 122.820 -0.163 0.000 2.275 173 A HA 0.473 4.806 4.320 0.022 0.000 0.212 173 A C 1.062 178.590 177.584 -0.094 0.000 1.201 173 A CA -0.255 51.713 52.037 -0.114 0.000 0.843 173 A CB -0.275 18.661 19.000 -0.107 0.000 0.873 173 A HN 0.432 nan 8.150 nan 0.000 0.492 174 S N 1.537 117.179 115.700 -0.097 0.000 2.572 174 S HA 0.207 4.690 4.470 0.022 0.000 0.279 174 S C 0.312 174.888 174.600 -0.039 0.000 1.341 174 S CA -0.377 57.772 58.200 -0.084 0.000 1.043 174 S CB 0.521 63.668 63.200 -0.088 0.000 0.887 174 S HN 0.529 nan 8.310 nan 0.000 0.516 175 E N 0.635 120.839 120.200 0.005 0.000 2.376 175 E HA 0.549 4.912 4.350 0.022 0.000 0.254 175 E C 0.729 177.389 176.600 0.100 0.000 1.213 175 E CA 0.095 56.563 56.400 0.114 0.000 0.945 175 E CB 0.565 30.312 29.700 0.079 0.000 1.057 175 E HN 0.909 nan 8.360 nan 0.000 0.479 176 G N -0.146 108.743 108.800 0.148 0.000 2.603 176 G HA2 -0.259 3.714 3.960 0.022 0.000 0.686 176 G HA3 -0.259 3.714 3.960 0.022 0.000 0.686 176 G C -0.054 174.900 174.900 0.090 0.000 1.286 176 G CA -0.217 44.933 45.100 0.082 0.000 0.871 176 G HN 0.423 nan 8.290 nan 0.000 0.568 177 F N 1.099 120.945 119.950 -0.173 0.000 2.075 177 F HA -0.006 4.533 4.527 0.020 0.000 0.297 177 F C 2.706 178.298 175.800 -0.346 0.000 1.113 177 F CA 2.550 60.378 58.000 -0.286 0.000 1.218 177 F CB -0.108 38.523 39.000 -0.616 0.000 0.984 177 F HN 0.569 nan 8.300 nan 0.000 0.472 178 R N 0.875 120.942 120.500 -0.722 0.000 2.083 178 R HA -0.240 4.113 4.340 0.022 0.000 0.237 178 R C 1.934 177.938 176.300 -0.493 0.000 1.137 178 R CA 2.104 57.726 56.100 -0.796 0.000 0.951 178 R CB -1.379 28.453 30.300 -0.779 0.000 0.851 178 R HN 0.364 nan 8.270 nan 0.000 0.434 179 N N -0.289 118.233 118.700 -0.297 0.000 2.354 179 N HA -0.091 4.661 4.740 0.022 0.000 0.179 179 N C 1.457 176.810 175.510 -0.262 0.000 1.021 179 N CA 1.065 53.987 53.050 -0.214 0.000 0.887 179 N CB -0.074 38.335 38.487 -0.131 0.000 0.974 179 N HN 0.353 nan 8.380 nan 0.000 0.437 180 H N -1.006 117.926 119.070 -0.231 0.000 2.428 180 H HA 0.043 4.612 4.556 0.021 0.000 0.296 180 H C 1.612 176.799 175.328 -0.234 0.000 1.062 180 H CA 1.015 56.959 56.048 -0.175 0.000 1.350 180 H CB 0.017 29.723 29.762 -0.093 0.000 1.403 180 H HN 0.125 nan 8.280 nan 0.000 0.533 181 L N 0.806 121.844 121.223 -0.309 0.000 2.072 181 L HA -0.079 4.274 4.340 0.022 0.000 0.205 181 L C 2.147 178.888 176.870 -0.215 0.000 1.079 181 L CA 1.773 56.428 54.840 -0.309 0.000 0.752 181 L CB -0.528 41.133 42.059 -0.663 0.000 0.906 181 L HN 0.269 nan 8.230 nan 0.000 0.436 182 E N -0.796 119.192 120.200 -0.353 0.000 2.077 182 E HA -0.087 4.276 4.350 0.022 0.000 0.193 182 E C 1.363 177.717 176.600 -0.410 0.000 0.989 182 E CA 1.213 57.297 56.400 -0.527 0.000 0.800 182 E CB -0.147 29.027 29.700 -0.876 0.000 0.746 182 E HN 0.648 nan 8.360 nan 0.000 0.452 183 G N -0.866 107.696 108.800 -0.398 0.000 2.192 183 G HA2 -0.196 3.777 3.960 0.022 0.000 0.193 183 G HA3 -0.196 3.777 3.960 0.022 0.000 0.193 183 G C 0.299 174.973 174.900 -0.378 0.000 0.999 183 G CA 0.105 44.989 45.100 -0.359 0.000 0.659 183 G HN 0.321 nan 8.290 nan 0.000 0.503 184 W N 0.809 121.974 121.300 -0.224 0.000 2.465 184 W HA 0.346 5.018 4.660 0.021 0.000 0.268 184 W C 1.480 177.864 176.519 -0.225 0.000 1.242 184 W CA 0.428 57.652 57.345 -0.202 0.000 1.248 184 W CB 0.196 29.536 29.460 -0.200 0.000 1.118 184 W HN 0.025 nan 8.180 nan 0.000 0.587 185 R N -0.086 120.323 120.500 -0.153 0.000 2.807 185 R HA 0.590 4.943 4.340 0.022 0.000 0.276 185 R C 0.434 176.495 176.300 -0.398 0.000 0.979 185 R CA 0.085 56.019 56.100 -0.277 0.000 0.928 185 R CB 1.194 31.265 30.300 -0.381 0.000 1.191 185 R HN 0.106 nan 8.270 nan 0.000 0.471 186 G N -0.084 108.624 108.800 -0.154 0.000 2.568 186 G HA2 -0.296 3.677 3.960 0.022 0.000 0.222 186 G HA3 -0.296 3.677 3.960 0.022 0.000 0.222 186 G C 0.607 175.518 174.900 0.018 0.000 1.321 186 G CA -0.097 45.030 45.100 0.044 0.000 0.893 186 G HN 0.616 nan 8.290 nan 0.000 0.569 187 V N -1.810 118.145 119.914 0.069 0.000 2.720 187 V HA 0.170 4.303 4.120 0.022 0.000 0.256 187 V C 1.033 177.109 176.094 -0.030 0.000 1.082 187 V CA 2.156 64.469 62.300 0.023 0.000 1.101 187 V CB -1.136 30.713 31.823 0.044 0.000 0.693 187 V HN 2.674 nan 8.190 nan 0.000 0.479 188 N N -0.669 117.997 118.700 -0.056 0.000 3.118 188 N HA -0.139 4.614 4.740 0.022 0.000 0.273 188 N C -0.294 175.120 175.510 -0.161 0.000 1.781 188 N CA 0.854 53.823 53.050 -0.135 0.000 1.752 188 N CB -1.265 37.130 38.487 -0.154 0.000 0.755 188 N HN 0.459 nan 8.380 nan 0.000 0.493 189 L N 2.327 123.456 121.223 -0.156 0.000 2.428 189 L HA 0.092 4.445 4.340 0.022 0.000 0.190 189 L C 2.235 178.906 176.870 -0.331 0.000 1.255 189 L CA 0.215 54.929 54.840 -0.211 0.000 0.848 189 L CB -0.889 41.185 42.059 0.025 0.000 1.088 189 L HN 0.743 nan 8.230 nan 0.000 0.500 190 H N 0.753 119.683 119.070 -0.233 0.000 2.353 190 H HA -0.131 4.438 4.556 0.021 0.000 0.300 190 H C 1.760 177.021 175.328 -0.112 0.000 1.090 190 H CA 1.976 57.971 56.048 -0.088 0.000 1.327 190 H CB 0.093 29.874 29.762 0.033 0.000 1.383 190 H HN 0.278 nan 8.280 nan 0.000 0.508 191 N N 1.037 119.516 118.700 -0.368 0.000 2.120 191 N HA -0.136 4.617 4.740 0.022 0.000 0.188 191 N C 2.281 177.582 175.510 -0.348 0.000 1.024 191 N CA 1.091 53.848 53.050 -0.488 0.000 0.852 191 N CB -0.539 37.559 38.487 -0.649 0.000 1.003 191 N HN 0.444 nan 8.380 nan 0.000 0.424 192 R N 0.757 121.055 120.500 -0.338 0.000 2.120 192 R HA -0.035 4.318 4.340 0.022 0.000 0.234 192 R C 1.642 177.757 176.300 -0.309 0.000 1.123 192 R CA 0.884 56.820 56.100 -0.274 0.000 0.975 192 R CB -0.127 30.016 30.300 -0.262 0.000 0.866 192 R HN -0.022 nan 8.270 nan 0.000 0.446 193 V N 0.622 120.201 119.914 -0.558 0.000 2.358 193 V HA -0.251 3.882 4.120 0.022 0.000 0.246 193 V C 2.222 178.086 176.094 -0.384 0.000 1.047 193 V CA 1.873 63.750 62.300 -0.705 0.000 1.035 193 V CB -0.739 30.195 31.823 -1.483 0.000 0.658 193 V HN 0.471 nan 8.190 nan 0.000 0.452 194 H N -0.271 118.561 119.070 -0.397 0.000 2.319 194 H HA -0.144 4.425 4.556 0.021 0.000 0.299 194 H C 2.424 177.711 175.328 -0.070 0.000 1.092 194 H CA 2.133 58.076 56.048 -0.174 0.000 1.302 194 H CB -0.250 29.399 29.762 -0.189 0.000 1.373 194 H HN 0.312 nan 8.280 nan 0.000 0.497 195 V N 0.064 119.993 119.914 0.025 0.000 2.343 195 V HA -0.266 3.867 4.120 0.022 0.000 0.247 195 V C 2.277 178.400 176.094 0.048 0.000 1.051 195 V CA 1.900 64.208 62.300 0.013 0.000 1.036 195 V CB -0.732 31.073 31.823 -0.029 0.000 0.654 195 V HN 0.487 nan 8.190 nan 0.000 0.451 196 W N 0.369 121.595 121.300 -0.123 0.000 2.358 196 W HA -0.178 4.495 4.660 0.021 0.000 0.303 196 W C 2.269 178.741 176.519 -0.077 0.000 1.208 196 W CA 1.935 59.221 57.345 -0.098 0.000 1.274 196 W CB -0.136 29.259 29.460 -0.108 0.000 1.138 196 W HN 0.045 nan 8.180 nan 0.000 0.515 197 V N 1.117 121.166 119.914 0.225 0.000 2.515 197 V HA 0.027 4.160 4.120 0.022 0.000 0.250 197 V C 1.696 177.722 176.094 -0.114 0.000 1.058 197 V CA 1.478 63.806 62.300 0.046 0.000 1.064 197 V CB -1.586 30.371 31.823 0.224 0.000 0.675 197 V HN 0.522 nan 8.190 nan 0.000 0.461 198 G N -0.827 107.947 108.800 -0.042 0.000 2.645 198 G HA2 0.198 4.170 3.960 0.022 0.000 0.246 198 G HA3 0.198 4.170 3.960 0.022 0.000 0.246 198 G C 0.652 175.552 174.900 0.000 0.000 1.322 198 G CA -0.313 44.758 45.100 -0.048 0.000 0.898 198 G HN 1.664 nan 8.290 nan 0.000 0.573 199 G N -1.714 107.084 108.800 -0.004 0.000 2.594 199 G HA2 -0.165 3.808 3.960 0.022 0.000 0.297 199 G HA3 -0.165 3.808 3.960 0.022 0.000 0.297 199 G C 1.007 175.943 174.900 0.060 0.000 1.273 199 G CA 1.705 46.822 45.100 0.028 0.000 0.974 199 G HN 1.740 nan 8.290 nan 0.000 0.552 200 Q N -0.903 118.950 119.800 0.088 0.000 2.226 200 Q HA 0.141 4.494 4.340 0.022 0.000 0.204 200 Q C 2.872 178.969 176.000 0.163 0.000 0.975 200 Q CA 1.824 57.695 55.803 0.113 0.000 0.866 200 Q CB -0.152 28.668 28.738 0.136 0.000 0.915 200 Q HN 0.494 nan 8.270 nan 0.000 0.440 201 M N -0.629 119.088 119.600 0.194 0.000 2.346 201 M HA -0.066 4.427 4.480 0.022 0.000 0.263 201 M C 1.493 177.987 176.300 0.323 0.000 1.064 201 M CA 1.201 56.679 55.300 0.296 0.000 1.083 201 M CB -0.733 32.007 32.600 0.233 0.000 1.399 201 M HN 0.252 nan 8.290 nan 0.000 0.435 202 A N -0.351 122.573 122.820 0.172 0.000 2.251 202 A HA 0.108 4.441 4.320 0.022 0.000 0.209 202 A C 1.185 178.812 177.584 0.073 0.000 1.187 202 A CA 0.657 52.761 52.037 0.111 0.000 0.823 202 A CB -0.544 18.488 19.000 0.053 0.000 0.846 202 A HN 0.501 nan 8.150 nan 0.000 0.486 203 T N -5.293 109.318 114.554 0.094 0.000 2.922 203 T HA 0.518 4.881 4.350 0.022 0.000 0.281 203 T C 1.129 175.871 174.700 0.070 0.000 1.005 203 T CA 0.115 62.252 62.100 0.062 0.000 0.982 203 T CB 1.316 70.217 68.868 0.055 0.000 1.158 203 T HN 0.256 nan 8.240 nan 0.000 0.566 204 G N -0.422 108.406 108.800 0.047 0.000 2.956 204 G HA2 0.253 4.226 3.960 0.022 0.000 0.207 204 G HA3 0.253 4.226 3.960 0.022 0.000 0.207 204 G C 0.688 175.643 174.900 0.090 0.000 1.162 204 G CA 0.450 45.579 45.100 0.048 0.000 0.796 204 G HN 1.258 nan 8.290 nan 0.000 0.527 205 V N -1.267 118.707 119.914 0.099 0.000 2.759 205 V HA 0.320 4.453 4.120 0.022 0.000 0.342 205 V C 1.439 177.594 176.094 0.102 0.000 1.228 205 V CA 0.194 62.556 62.300 0.103 0.000 1.302 205 V CB -0.173 31.698 31.823 0.080 0.000 1.496 205 V HN 0.196 nan 8.190 nan 0.000 0.628 206 S N 0.862 116.642 115.700 0.133 0.000 2.423 206 S HA 0.038 4.521 4.470 0.022 0.000 0.231 206 S C -0.492 174.100 174.600 -0.014 0.000 1.014 206 S CA 1.175 59.493 58.200 0.197 0.000 0.965 206 S CB -1.352 62.148 63.200 0.500 0.000 0.785 206 S HN 0.594 nan 8.310 nan 0.000 0.495 207 P HA 0.072 nan 4.420 nan 0.000 0.239 207 P C 0.840 178.188 177.300 0.081 0.000 1.184 207 P CA 0.490 63.165 63.100 -0.709 0.000 0.760 207 P CB -0.288 30.758 31.700 -1.090 0.000 0.884 208 N N -0.362 118.461 118.700 0.204 0.000 2.272 208 N HA -0.122 4.631 4.740 0.022 0.000 0.185 208 N C 0.538 176.384 175.510 0.560 0.000 1.014 208 N CA 1.205 54.498 53.050 0.406 0.000 0.870 208 N CB -0.505 38.134 38.487 0.253 0.000 0.975 208 N HN 0.208 nan 8.380 nan 0.000 0.433 209 D N 0.470 121.099 120.400 0.381 0.000 2.249 209 D HA 0.109 4.762 4.640 0.022 0.000 0.246 209 D C -1.559 174.901 176.300 0.266 0.000 1.114 209 D CA -2.135 52.039 54.000 0.290 0.000 0.854 209 D CB 1.712 42.654 40.800 0.236 0.000 1.132 209 D HN 0.029 nan 8.370 nan 0.000 0.461 210 P HA -0.160 nan 4.420 nan 0.000 0.221 210 P C 1.532 178.986 177.300 0.256 0.000 1.145 210 P CA 0.354 63.556 63.100 0.171 0.000 0.795 210 P CB 0.451 31.813 31.700 -0.563 0.000 0.775 211 V N -0.731 119.242 119.914 0.097 0.000 2.867 211 V HA -0.211 3.922 4.120 0.022 0.000 0.260 211 V C 2.181 178.423 176.094 0.248 0.000 1.099 211 V CA 1.157 63.513 62.300 0.092 0.000 1.122 211 V CB -1.515 30.321 31.823 0.022 0.000 0.708 211 V HN -0.084 nan 8.190 nan 0.000 0.490 212 F N 0.198 120.189 119.950 0.068 0.000 2.087 212 F HA -0.273 4.265 4.527 0.018 0.000 0.299 212 F C 1.733 177.554 175.800 0.036 0.000 1.100 212 F CA 2.569 60.559 58.000 -0.017 0.000 1.226 212 F CB -0.405 38.368 39.000 -0.377 0.000 0.983 212 F HN 0.322 nan 8.300 nan 0.000 0.479 213 W N -0.264 121.213 121.300 0.295 0.000 2.418 213 W HA -0.073 4.606 4.660 0.032 0.000 0.292 213 W C 1.996 178.629 176.519 0.189 0.000 1.213 213 W CA 0.195 57.641 57.345 0.168 0.000 1.283 213 W CB -0.754 28.780 29.460 0.123 0.000 1.119 213 W HN 0.006 nan 8.180 nan 0.000 0.542 214 L N -0.484 120.991 121.223 0.419 0.000 2.093 214 L HA -0.193 4.160 4.340 0.022 0.000 0.208 214 L C 2.428 179.568 176.870 0.450 0.000 1.085 214 L CA 1.964 57.017 54.840 0.354 0.000 0.755 214 L CB -1.712 40.468 42.059 0.202 0.000 0.904 214 L HN 0.096 nan 8.230 nan 0.000 0.435 215 H N -1.058 118.226 119.070 0.357 0.000 2.321 215 H HA -0.164 4.406 4.556 0.023 0.000 0.300 215 H C 2.245 177.686 175.328 0.187 0.000 1.087 215 H CA 1.993 58.252 56.048 0.352 0.000 1.319 215 H CB -0.166 29.693 29.762 0.162 0.000 1.379 215 H HN 0.359 nan 8.280 nan 0.000 0.501 216 H N -0.544 118.406 119.070 -0.199 0.000 2.457 216 H HA 0.068 4.637 4.556 0.021 0.000 0.294 216 H C 2.148 177.482 175.328 0.010 0.000 1.064 216 H CA 0.989 56.877 56.048 -0.268 0.000 1.330 216 H CB -0.181 29.369 29.762 -0.354 0.000 1.395 216 H HN 0.564 nan 8.280 nan 0.000 0.541 217 A N 0.377 123.352 122.820 0.260 0.000 2.015 217 A HA -0.197 4.136 4.320 0.022 0.000 0.219 217 A C 2.121 179.858 177.584 0.256 0.000 1.163 217 A CA 1.019 53.231 52.037 0.291 0.000 0.646 217 A CB -0.646 18.561 19.000 0.344 0.000 0.806 217 A HN 0.412 nan 8.150 nan 0.000 0.448 218 Y N 0.265 120.606 120.300 0.069 0.000 2.286 218 Y HA -0.058 4.504 4.550 0.020 0.000 0.293 218 Y C 2.301 178.099 175.900 -0.169 0.000 1.124 218 Y CA 1.245 59.241 58.100 -0.172 0.000 1.178 218 Y CB -0.294 37.990 38.460 -0.294 0.000 1.010 218 Y HN 0.054 nan 8.280 nan 0.000 0.536 219 V N 0.592 120.436 119.914 -0.117 0.000 2.324 219 V HA -0.342 3.791 4.120 0.022 0.000 0.250 219 V C 2.074 178.126 176.094 -0.070 0.000 1.060 219 V CA 2.398 64.618 62.300 -0.135 0.000 1.042 219 V CB -0.777 30.937 31.823 -0.181 0.000 0.650 219 V HN 0.414 nan 8.190 nan 0.000 0.450 220 D N -0.236 120.191 120.400 0.045 0.000 2.117 220 D HA -0.222 4.431 4.640 0.022 0.000 0.197 220 D C 2.247 178.623 176.300 0.127 0.000 0.987 220 D CA 1.487 55.629 54.000 0.237 0.000 0.829 220 D CB -0.166 40.834 40.800 0.332 0.000 0.961 220 D HN 0.345 nan 8.370 nan 0.000 0.460 221 K N -0.202 120.085 120.400 -0.190 0.000 2.063 221 K HA -0.119 4.214 4.320 0.022 0.000 0.208 221 K C 2.217 178.497 176.600 -0.533 0.000 1.048 221 K CA 0.902 56.720 56.287 -0.780 0.000 0.928 221 K CB -0.138 31.663 32.500 -1.166 0.000 0.713 221 K HN 0.236 nan 8.250 nan 0.000 0.442 222 L N -0.363 120.589 121.223 -0.451 0.000 2.083 222 L HA -0.204 4.149 4.340 0.022 0.000 0.209 222 L C 2.380 179.400 176.870 0.250 0.000 1.083 222 L CA 0.978 55.707 54.840 -0.185 0.000 0.752 222 L CB -0.556 41.367 42.059 -0.226 0.000 0.899 222 L HN 0.443 nan 8.230 nan 0.000 0.433 223 W N 1.273 122.654 121.300 0.135 0.000 2.355 223 W HA -0.213 4.460 4.660 0.021 0.000 0.309 223 W C 2.528 179.202 176.519 0.257 0.000 1.206 223 W CA 1.491 59.041 57.345 0.340 0.000 1.284 223 W CB -0.518 29.114 29.460 0.288 0.000 1.145 223 W HN 0.115 nan 8.180 nan 0.000 0.502 224 A N 0.206 123.067 122.820 0.068 0.000 1.933 224 A HA -0.221 4.112 4.320 0.022 0.000 0.218 224 A C 1.907 179.464 177.584 -0.045 0.000 1.175 224 A CA 1.889 53.850 52.037 -0.126 0.000 0.628 224 A CB -0.746 18.034 19.000 -0.367 0.000 0.814 224 A HN 0.486 nan 8.150 nan 0.000 0.444 225 E N -1.699 118.465 120.200 -0.061 0.000 2.072 225 E HA -0.227 4.136 4.350 0.022 0.000 0.191 225 E C 1.784 178.406 176.600 0.037 0.000 0.985 225 E CA 1.201 57.573 56.400 -0.047 0.000 0.801 225 E CB -0.274 29.372 29.700 -0.090 0.000 0.750 225 E HN 0.876 nan 8.360 nan 0.000 0.452 226 W N 2.269 123.527 121.300 -0.070 0.000 2.338 226 W HA -0.233 4.439 4.660 0.019 0.000 0.304 226 W C 2.038 178.552 176.519 -0.008 0.000 1.212 226 W CA 1.725 58.993 57.345 -0.127 0.000 1.264 226 W CB 0.002 29.075 29.460 -0.646 0.000 1.142 226 W HN 0.014 nan 8.180 nan 0.000 0.512 227 Q N -0.232 119.667 119.800 0.165 0.000 2.167 227 Q HA -0.177 4.176 4.340 0.022 0.000 0.202 227 Q C 2.208 178.095 176.000 -0.188 0.000 0.970 227 Q CA 1.623 57.398 55.803 -0.047 0.000 0.855 227 Q CB -0.306 28.470 28.738 0.064 0.000 0.911 227 Q HN 0.389 nan 8.270 nan 0.000 0.438 228 R N 0.014 120.433 120.500 -0.134 0.000 2.148 228 R HA 0.014 4.367 4.340 0.022 0.000 0.223 228 R C 2.131 178.291 176.300 -0.234 0.000 1.088 228 R CA 0.520 56.535 56.100 -0.142 0.000 0.985 228 R CB -0.028 30.223 30.300 -0.081 0.000 0.880 228 R HN 0.104 nan 8.270 nan 0.000 0.451 229 R N -0.083 120.215 120.500 -0.336 0.000 2.148 229 R HA -0.018 4.335 4.340 0.022 0.000 0.223 229 R C 0.182 175.992 176.300 -0.817 0.000 1.088 229 R CA 0.867 56.646 56.100 -0.535 0.000 0.985 229 R CB 0.301 30.238 30.300 -0.604 0.000 0.880 229 R HN 0.327 nan 8.270 nan 0.000 0.451 230 H N -0.868 117.870 119.070 -0.553 0.000 2.439 230 H HA 0.191 4.759 4.556 0.021 0.000 0.230 230 H C -2.052 173.009 175.328 -0.445 0.000 1.420 230 H CA -1.683 54.014 56.048 -0.585 0.000 1.305 230 H CB 1.465 30.620 29.762 -1.012 0.000 1.667 230 H HN 0.089 nan 8.280 nan 0.000 0.515 231 P HA -0.107 nan 4.420 nan 0.000 0.220 231 P C 0.908 178.164 177.300 -0.074 0.000 1.148 231 P CA 1.187 64.210 63.100 -0.129 0.000 0.803 231 P CB 0.449 32.086 31.700 -0.105 0.000 0.782 232 D N -1.496 118.870 120.400 -0.057 0.000 2.358 232 D HA 0.109 4.762 4.640 0.022 0.000 0.224 232 D C -0.069 176.247 176.300 0.027 0.000 1.123 232 D CA 0.173 54.168 54.000 -0.008 0.000 0.833 232 D CB -0.038 40.762 40.800 0.000 0.000 0.946 232 D HN -0.068 nan 8.370 nan 0.000 0.505 233 S N -0.441 115.262 115.700 0.006 0.000 2.501 233 S HA 0.863 5.346 4.470 0.022 0.000 0.301 233 S C -0.781 173.965 174.600 0.244 0.000 1.096 233 S CA -0.507 57.761 58.200 0.113 0.000 1.063 233 S CB 1.263 64.486 63.200 0.038 0.000 1.042 233 S HN 0.167 nan 8.310 nan 0.000 0.494 234 A N 2.386 125.419 122.820 0.355 0.000 2.583 234 A HA 0.636 4.968 4.320 0.022 0.000 0.289 234 A C -1.448 176.281 177.584 0.242 0.000 1.151 234 A CA -0.746 51.495 52.037 0.339 0.000 0.695 234 A CB 0.240 19.363 19.000 0.205 0.000 1.290 234 A HN 0.875 nan 8.150 nan 0.000 0.419 235 Y N 0.792 121.034 120.300 -0.097 0.000 2.904 235 Y HA 0.280 4.845 4.550 0.024 0.000 0.336 235 Y C 0.298 176.133 175.900 -0.109 0.000 1.263 235 Y CA 1.721 59.540 58.100 -0.468 0.000 1.547 235 Y CB 0.383 38.653 38.460 -0.317 0.000 1.272 235 Y HN 0.911 nan 8.280 nan 0.000 0.596 236 V N 4.549 124.221 119.914 -0.405 0.000 3.130 236 V HA 0.703 4.836 4.120 0.022 0.000 0.310 236 V C -2.818 172.960 176.094 -0.527 0.000 1.158 236 V CA -2.599 59.607 62.300 -0.157 0.000 1.029 236 V CB 1.786 33.677 31.823 0.112 0.000 1.057 236 V HN 0.676 nan 8.190 nan 0.000 0.436 237 P HA 0.307 nan 4.420 nan 0.000 0.276 237 P C 0.071 177.390 177.300 0.032 0.000 1.252 237 P CA 0.059 63.040 63.100 -0.198 0.000 0.802 237 P CB 1.063 32.548 31.700 -0.357 0.000 1.035 238 T N -2.891 111.708 114.554 0.074 0.000 3.308 238 T HA 0.600 4.963 4.350 0.022 0.000 0.270 238 T C 0.325 175.070 174.700 0.076 0.000 0.992 238 T CA -0.357 61.803 62.100 0.100 0.000 0.931 238 T CB -1.099 67.831 68.868 0.103 0.000 1.142 238 T HN 0.816 nan 8.240 nan 0.000 0.525 239 G N -0.774 108.064 108.800 0.063 0.000 2.351 239 G HA2 0.473 4.446 3.960 0.022 0.000 0.472 239 G HA3 0.473 4.446 3.960 0.022 0.000 0.472 239 G C 0.309 175.241 174.900 0.053 0.000 1.570 239 G CA -0.203 44.931 45.100 0.056 0.000 0.921 239 G HN 1.427 nan 8.290 nan 0.000 0.674 240 G N -0.132 108.697 108.800 0.048 0.000 2.225 240 G HA2 0.128 4.101 3.960 0.022 0.000 0.264 240 G HA3 0.128 4.101 3.960 0.022 0.000 0.264 240 G C 0.236 175.168 174.900 0.054 0.000 1.060 240 G CA 0.969 46.098 45.100 0.048 0.000 0.833 240 G HN 1.776 nan 8.290 nan 0.000 0.498 241 T N 1.472 116.056 114.554 0.049 0.000 2.788 241 T HA 0.523 4.886 4.350 0.022 0.000 0.296 241 T C -2.225 172.506 174.700 0.051 0.000 1.009 241 T CA -1.060 61.075 62.100 0.058 0.000 0.949 241 T CB 2.288 71.174 68.868 0.031 0.000 0.946 241 T HN 0.094 nan 8.240 nan 0.000 0.453 242 P HA 0.171 nan 4.420 nan 0.000 0.265 242 P C 0.300 177.626 177.300 0.043 0.000 1.193 242 P CA 0.417 63.542 63.100 0.042 0.000 0.765 242 P CB 0.322 32.044 31.700 0.036 0.000 0.823 243 D N -0.725 119.696 120.400 0.037 0.000 2.837 243 D HA -0.131 4.522 4.640 0.022 0.000 0.195 243 D C -0.223 176.103 176.300 0.043 0.000 1.033 243 D CA 0.989 55.009 54.000 0.033 0.000 1.021 243 D CB -1.231 39.583 40.800 0.023 0.000 1.101 243 D HN 0.144 nan 8.370 nan 0.000 0.431 244 V N 0.856 120.798 119.914 0.045 0.000 2.715 244 V HA 0.447 4.580 4.120 0.022 0.000 0.310 244 V C 0.576 176.703 176.094 0.054 0.000 1.054 244 V CA -0.919 61.404 62.300 0.040 0.000 0.928 244 V CB 2.440 34.261 31.823 -0.004 0.000 1.007 244 V HN -0.099 nan 8.190 nan 0.000 0.437 245 V N 4.112 124.083 119.914 0.095 0.000 2.405 245 V HA 0.163 4.296 4.120 0.022 0.000 0.264 245 V C 0.380 176.575 176.094 0.169 0.000 1.048 245 V CA -0.271 62.109 62.300 0.134 0.000 0.966 245 V CB 0.185 32.115 31.823 0.178 0.000 1.015 245 V HN 0.819 nan 8.190 nan 0.000 0.477 246 D N 2.767 123.237 120.400 0.117 0.000 2.358 246 D HA 0.079 4.732 4.640 0.022 0.000 0.244 246 D C 1.177 177.571 176.300 0.157 0.000 1.163 246 D CA -0.454 53.632 54.000 0.144 0.000 0.945 246 D CB 1.732 42.579 40.800 0.078 0.000 1.152 246 D HN 0.396 nan 8.370 nan 0.000 0.451 247 L N 2.033 123.371 121.223 0.193 0.000 2.021 247 L HA -0.233 4.120 4.340 0.022 0.000 0.215 247 L C 1.145 177.981 176.870 -0.057 0.000 1.074 247 L CA 1.905 56.743 54.840 -0.003 0.000 0.760 247 L CB -0.331 41.794 42.059 0.110 0.000 0.889 247 L HN 0.301 nan 8.230 nan 0.000 0.433 248 N N -0.127 118.578 118.700 0.009 0.000 2.238 248 N HA 0.114 4.867 4.740 0.022 0.000 0.222 248 N C -0.350 175.173 175.510 0.021 0.000 1.133 248 N CA 0.048 53.101 53.050 0.004 0.000 0.854 248 N CB 0.174 38.672 38.487 0.017 0.000 1.041 248 N HN 0.566 nan 8.380 nan 0.000 0.510 249 E N 0.461 120.680 120.200 0.032 0.000 2.319 249 E HA 0.158 4.521 4.350 0.022 0.000 0.268 249 E C 0.261 176.899 176.600 0.064 0.000 1.050 249 E CA -0.244 56.188 56.400 0.053 0.000 0.878 249 E CB 1.125 30.866 29.700 0.068 0.000 1.066 249 E HN 0.169 nan 8.360 nan 0.000 0.406 250 T N -0.393 114.210 114.554 0.083 0.000 2.899 250 T HA 0.481 4.844 4.350 0.022 0.000 0.284 250 T C 0.212 175.010 174.700 0.164 0.000 1.004 250 T CA -0.684 61.484 62.100 0.113 0.000 1.043 250 T CB 0.745 69.682 68.868 0.114 0.000 1.013 250 T HN 0.289 nan 8.240 nan 0.000 0.518 251 M N 1.523 121.266 119.600 0.238 0.000 2.364 251 M HA 0.386 4.879 4.480 0.022 0.000 0.334 251 M C 0.071 176.582 176.300 0.353 0.000 1.107 251 M CA -0.838 54.662 55.300 0.334 0.000 0.988 251 M CB 2.067 34.956 32.600 0.483 0.000 1.673 251 M HN 0.585 nan 8.290 nan 0.000 0.441 252 K N 2.998 123.562 120.400 0.275 0.000 2.295 252 K HA 0.164 4.497 4.320 0.022 0.000 0.270 252 K C -1.671 174.860 176.600 -0.116 0.000 1.011 252 K CA -1.240 55.161 56.287 0.191 0.000 0.953 252 K CB 0.583 33.289 32.500 0.343 0.000 0.956 252 K HN 0.341 nan 8.250 nan 0.000 0.477 253 P HA -0.066 nan 4.420 nan 0.000 0.245 253 P C 0.438 177.575 177.300 -0.272 0.000 1.203 253 P CA 0.686 63.618 63.100 -0.281 0.000 0.792 253 P CB 0.224 31.740 31.700 -0.306 0.000 0.997 254 W N 1.216 122.550 121.300 0.058 0.000 2.388 254 W HA -0.033 4.646 4.660 0.033 0.000 0.294 254 W C 0.940 177.485 176.519 0.044 0.000 1.212 254 W CA 0.446 57.807 57.345 0.028 0.000 1.271 254 W CB -1.751 27.699 29.460 -0.017 0.000 1.126 254 W HN 0.142 nan 8.180 nan 0.000 0.535 255 N N -0.980 117.899 118.700 0.298 0.000 2.922 255 N HA -0.198 4.555 4.740 0.022 0.000 0.231 255 N C 0.811 176.429 175.510 0.179 0.000 0.889 255 N CA 2.415 55.587 53.050 0.204 0.000 1.027 255 N CB -1.978 36.589 38.487 0.133 0.000 1.059 255 N HN 0.359 nan 8.380 nan 0.000 0.613 256 T N -2.941 111.731 114.554 0.196 0.000 3.134 256 T HA 0.531 4.894 4.350 0.022 0.000 0.260 256 T C 0.289 175.038 174.700 0.082 0.000 1.027 256 T CA -0.091 62.081 62.100 0.120 0.000 0.913 256 T CB 0.789 69.722 68.868 0.108 0.000 1.046 256 T HN 0.102 nan 8.240 nan 0.000 0.553 257 V N 0.839 120.807 119.914 0.090 0.000 2.925 257 V HA 0.678 4.811 4.120 0.022 0.000 0.311 257 V C -1.460 174.658 176.094 0.041 0.000 1.104 257 V CA -1.239 61.070 62.300 0.015 0.000 0.954 257 V CB 2.407 34.160 31.823 -0.117 0.000 1.022 257 V HN 0.428 nan 8.190 nan 0.000 0.427 258 R N 4.571 125.075 120.500 0.007 0.000 2.828 258 R HA 0.510 4.863 4.340 0.022 0.000 0.264 258 R C -2.066 174.200 176.300 -0.057 0.000 1.022 258 R CA -1.771 54.326 56.100 -0.005 0.000 1.021 258 R CB 1.050 31.340 30.300 -0.017 0.000 1.163 258 R HN 0.394 nan 8.270 nan 0.000 0.494 259 P HA -0.240 nan 4.420 nan 0.000 0.216 259 P C 0.902 178.085 177.300 -0.194 0.000 1.150 259 P CA 1.750 64.684 63.100 -0.277 0.000 0.843 259 P CB 0.076 31.260 31.700 -0.860 0.000 0.787 260 A N -0.035 122.686 122.820 -0.166 0.000 1.986 260 A HA -0.239 4.094 4.320 0.022 0.000 0.220 260 A C 1.862 179.427 177.584 -0.031 0.000 1.171 260 A CA 2.047 54.036 52.037 -0.080 0.000 0.640 260 A CB -1.327 17.643 19.000 -0.051 0.000 0.811 260 A HN 0.159 nan 8.150 nan 0.000 0.451 261 D N -0.929 119.460 120.400 -0.018 0.000 2.363 261 D HA 0.070 4.723 4.640 0.022 0.000 0.220 261 D C 1.209 177.557 176.300 0.080 0.000 0.994 261 D CA 0.664 54.676 54.000 0.020 0.000 0.890 261 D CB 0.165 40.977 40.800 0.020 0.000 0.906 261 D HN 0.472 nan 8.370 nan 0.000 0.530 262 L N -0.030 121.231 121.223 0.064 0.000 2.858 262 L HA 0.181 4.534 4.340 0.022 0.000 0.251 262 L C 2.046 178.961 176.870 0.074 0.000 1.149 262 L CA 0.016 54.920 54.840 0.105 0.000 0.955 262 L CB 0.517 42.627 42.059 0.086 0.000 1.289 262 L HN -0.122 nan 8.230 nan 0.000 0.542 263 L N -0.538 120.701 121.223 0.027 0.000 2.083 263 L HA -0.114 4.239 4.340 0.022 0.000 0.209 263 L C 0.730 177.478 176.870 -0.204 0.000 1.083 263 L CA 1.020 55.800 54.840 -0.100 0.000 0.752 263 L CB -0.285 41.773 42.059 -0.000 0.000 0.899 263 L HN 0.224 nan 8.230 nan 0.000 0.433 264 D N -0.209 120.127 120.400 -0.107 0.000 2.456 264 D HA 0.019 4.672 4.640 0.022 0.000 0.219 264 D C 1.393 177.596 176.300 -0.161 0.000 1.126 264 D CA -0.273 53.635 54.000 -0.154 0.000 0.890 264 D CB 0.551 41.248 40.800 -0.172 0.000 1.025 264 D HN 0.230 nan 8.370 nan 0.000 0.511 265 H N 1.639 120.583 119.070 -0.210 0.000 2.491 265 H HA -0.105 4.462 4.556 0.019 0.000 0.290 265 H C 1.299 176.382 175.328 -0.409 0.000 1.050 265 H CA 1.458 57.317 56.048 -0.316 0.000 1.309 265 H CB -0.748 28.773 29.762 -0.402 0.000 1.392 265 H HN 0.386 nan 8.280 nan 0.000 0.554 266 T N -1.493 112.530 114.554 -0.885 0.000 2.977 266 T HA 0.102 4.465 4.350 0.022 0.000 0.271 266 T C 2.178 176.624 174.700 -0.422 0.000 1.105 266 T CA 0.800 62.522 62.100 -0.631 0.000 1.116 266 T CB -0.509 68.041 68.868 -0.529 0.000 0.878 266 T HN 0.470 nan 8.240 nan 0.000 0.509 267 A N -0.011 122.525 122.820 -0.472 0.000 2.125 267 A HA 0.100 4.433 4.320 0.022 0.000 0.219 267 A C 1.622 178.777 177.584 -0.715 0.000 1.156 267 A CA 0.988 52.654 52.037 -0.618 0.000 0.671 267 A CB -0.651 17.844 19.000 -0.842 0.000 0.794 267 A HN 0.753 nan 8.150 nan 0.000 0.459 268 Y N -3.251 116.881 120.300 -0.280 0.000 2.572 268 Y HA 0.327 4.871 4.550 -0.010 0.000 0.274 268 Y C 0.209 176.085 175.900 -0.040 0.000 1.135 268 Y CA -0.270 57.737 58.100 -0.155 0.000 1.230 268 Y CB 0.551 38.946 38.460 -0.108 0.000 1.293 268 Y HN 0.411 nan 8.280 nan 0.000 0.501 269 Y N -2.166 118.181 120.300 0.078 0.000 2.677 269 Y HA 0.639 5.189 4.550 0.001 0.000 0.334 269 Y C -0.599 175.269 175.900 -0.053 0.000 1.196 269 Y CA -1.754 56.335 58.100 -0.018 0.000 1.059 269 Y CB 0.684 39.105 38.460 -0.066 0.000 1.315 269 Y HN -0.100 nan 8.280 nan 0.000 0.455 270 T N -1.529 113.091 114.554 0.110 0.000 2.910 270 T HA 0.765 5.128 4.350 0.022 0.000 0.287 270 T C -1.128 173.546 174.700 -0.043 0.000 1.050 270 T CA -0.737 61.414 62.100 0.086 0.000 1.011 270 T CB 1.563 70.487 68.868 0.093 0.000 1.195 270 T HN 0.490 nan 8.240 nan 0.000 0.540 271 F N 1.333 121.446 119.950 0.272 0.000 2.403 271 F HA 0.311 4.861 4.527 0.037 0.000 0.326 271 F C 1.741 177.648 175.800 0.179 0.000 1.081 271 F CA -0.666 57.463 58.000 0.215 0.000 1.041 271 F CB 1.175 40.247 39.000 0.120 0.000 1.234 271 F HN 0.789 nan 8.300 nan 0.000 0.503 272 D N 0.919 121.561 120.400 0.403 0.000 2.133 272 D HA -0.067 4.586 4.640 0.022 0.000 0.195 272 D C 0.205 176.636 176.300 0.219 0.000 0.997 272 D CA 1.389 55.540 54.000 0.252 0.000 0.840 272 D CB -0.276 40.656 40.800 0.220 0.000 0.947 272 D HN 0.417 nan 8.370 nan 0.000 0.452 273 A N -0.835 122.133 122.820 0.248 0.000 2.488 273 A HA 0.553 4.886 4.320 0.022 0.000 0.298 273 A C -1.262 176.397 177.584 0.124 0.000 1.044 273 A CA -0.786 51.347 52.037 0.161 0.000 0.693 273 A CB 1.467 20.533 19.000 0.111 0.000 1.272 273 A HN 0.153 nan 8.150 nan 0.000 0.402 274 L N 0.000 121.277 121.223 0.090 0.000 2.949 274 L HA 0.000 4.353 4.340 0.022 0.000 0.249 274 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 274 L CB 0.000 42.102 42.059 0.072 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502