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 1f44_1_A DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR XXXXXXXXGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNFIRNLD SETGAMVRLL EDGD 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.555 174.600 -0.075 0.000 1.055 20 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 20 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 21 D N 2.878 123.251 120.400 -0.046 0.000 2.097 21 D HA -0.073 4.567 4.640 0.000 0.000 0.195 21 D C 1.585 177.869 176.300 -0.027 0.000 0.989 21 D CA 1.715 55.702 54.000 -0.022 0.000 0.827 21 D CB -0.208 40.590 40.800 -0.004 0.000 0.966 21 D HN 0.812 nan 8.370 nan 0.000 0.456 22 E N 0.270 120.445 120.200 -0.042 0.000 2.136 22 E HA -0.180 4.170 4.350 0.000 0.000 0.202 22 E C 2.053 178.623 176.600 -0.050 0.000 1.019 22 E CA 0.872 57.256 56.400 -0.026 0.000 0.819 22 E CB -0.133 29.536 29.700 -0.052 0.000 0.739 22 E HN 0.043 nan 8.360 nan 0.000 0.458 23 V N -0.365 119.451 119.914 -0.163 0.000 2.446 23 V HA -0.120 4.000 4.120 0.000 0.000 0.244 23 V C 2.226 178.277 176.094 -0.073 0.000 1.039 23 V CA 1.734 63.904 62.300 -0.215 0.000 1.045 23 V CB -0.081 31.503 31.823 -0.398 0.000 0.681 23 V HN 0.163 nan 8.190 nan 0.000 0.459 24 R N -0.024 120.444 120.500 -0.052 0.000 2.065 24 R HA -0.139 4.201 4.340 0.000 0.000 0.224 24 R C 2.367 178.701 176.300 0.057 0.000 1.161 24 R CA 1.636 57.740 56.100 0.006 0.000 0.923 24 R CB -0.496 29.805 30.300 0.001 0.000 0.822 24 R HN 0.161 nan 8.270 nan 0.000 0.437 25 K N 0.816 121.241 120.400 0.041 0.000 2.163 25 K HA -0.232 4.088 4.320 0.000 0.000 0.210 25 K C 1.694 178.339 176.600 0.074 0.000 1.048 25 K CA 2.249 58.568 56.287 0.053 0.000 0.928 25 K CB -0.602 31.919 32.500 0.035 0.000 0.716 25 K HN 0.459 nan 8.250 nan 0.000 0.459 26 N N -0.926 117.821 118.700 0.078 0.000 2.251 26 N HA -0.085 4.655 4.740 0.000 0.000 0.181 26 N C 0.844 176.442 175.510 0.147 0.000 1.019 26 N CA 0.224 53.336 53.050 0.103 0.000 0.862 26 N CB 0.066 38.626 38.487 0.120 0.000 0.992 26 N HN -0.029 nan 8.380 nan 0.000 0.429 27 L N 1.545 122.861 121.223 0.156 0.000 2.633 27 L HA 0.049 4.389 4.340 0.000 0.000 0.235 27 L C 1.783 178.911 176.870 0.429 0.000 1.163 27 L CA 0.724 55.727 54.840 0.271 0.000 0.859 27 L CB -0.531 41.583 42.059 0.091 0.000 0.973 27 L HN 0.366 nan 8.230 nan 0.000 0.451 28 M N -1.353 118.403 119.600 0.259 0.000 2.236 28 M HA 0.015 4.495 4.480 0.000 0.000 0.266 28 M C -0.014 176.398 176.300 0.186 0.000 1.070 28 M CA 0.848 56.278 55.300 0.217 0.000 1.137 28 M CB -0.536 32.139 32.600 0.127 0.000 1.378 28 M HN 0.178 nan 8.290 nan 0.000 0.426 29 D N 1.303 121.801 120.400 0.163 0.000 2.280 29 D HA 0.566 5.206 4.640 0.000 0.000 0.236 29 D C 0.552 176.927 176.300 0.126 0.000 1.082 29 D CA 0.128 54.198 54.000 0.116 0.000 0.834 29 D CB 2.214 43.057 40.800 0.072 0.000 1.100 29 D HN 0.087 nan 8.370 nan 0.000 0.486 30 M N 0.023 119.684 119.600 0.103 0.000 3.311 30 M HA -0.116 4.364 4.480 0.000 0.000 0.226 30 M C -1.284 175.112 176.300 0.160 0.000 0.672 30 M CA -0.625 54.699 55.300 0.039 0.000 0.971 30 M CB -0.160 32.351 32.600 -0.149 0.000 1.392 30 M HN 0.628 nan 8.290 nan 0.000 0.582 31 F N 0.453 120.476 119.950 0.121 0.000 2.695 31 F HA -0.224 4.303 4.527 0.000 0.000 0.305 31 F C 0.960 176.791 175.800 0.051 0.000 1.044 31 F CA 0.749 58.828 58.000 0.132 0.000 1.049 31 F CB -0.943 38.212 39.000 0.260 0.000 1.267 31 F HN 0.640 nan 8.300 nan 0.000 0.828 32 R N 0.725 121.309 120.500 0.139 0.000 2.295 32 R HA -0.204 4.136 4.340 0.000 0.000 0.265 32 R C -0.064 176.268 176.300 0.052 0.000 1.203 32 R CA 2.111 58.254 56.100 0.070 0.000 1.023 32 R CB -0.269 30.055 30.300 0.039 0.000 0.880 32 R HN 0.437 nan 8.270 nan 0.000 0.481 33 D N -1.375 119.068 120.400 0.072 0.000 2.405 33 D HA 0.211 4.851 4.640 0.000 0.000 0.264 33 D C 0.204 176.501 176.300 -0.004 0.000 1.240 33 D CA -0.310 53.700 54.000 0.018 0.000 0.893 33 D CB 0.581 41.382 40.800 0.002 0.000 1.198 33 D HN -0.083 nan 8.370 nan 0.000 0.514 34 R N 0.507 120.981 120.500 -0.042 0.000 2.234 34 R HA -0.238 4.102 4.340 0.000 0.000 0.241 34 R C 1.170 177.426 176.300 -0.074 0.000 1.115 34 R CA 1.466 57.503 56.100 -0.104 0.000 0.913 34 R CB -0.083 30.124 30.300 -0.154 0.000 0.911 34 R HN 0.400 nan 8.270 nan 0.000 0.430 35 Q N -0.314 119.444 119.800 -0.070 0.000 2.656 35 Q HA -0.100 4.240 4.340 0.000 0.000 0.221 35 Q C 1.371 177.312 176.000 -0.097 0.000 0.974 35 Q CA 0.930 56.694 55.803 -0.065 0.000 0.959 35 Q CB -0.146 28.560 28.738 -0.054 0.000 0.989 35 Q HN 0.401 nan 8.270 nan 0.000 0.579 36 A N -1.136 121.606 122.820 -0.130 0.000 1.975 36 A HA 0.101 4.421 4.320 0.000 0.000 0.215 36 A C 0.461 177.713 177.584 -0.553 0.000 1.170 36 A CA 0.538 52.390 52.037 -0.309 0.000 0.656 36 A CB 0.334 19.167 19.000 -0.279 0.000 0.821 36 A HN 0.230 nan 8.150 nan 0.000 0.449 37 F N -1.313 118.622 119.950 -0.025 0.000 2.588 37 F HA 0.460 4.987 4.527 0.000 0.000 0.314 37 F C 0.708 176.510 175.800 0.003 0.000 1.069 37 F CA -0.645 57.350 58.000 -0.008 0.000 0.931 37 F CB 1.797 40.792 39.000 -0.009 0.000 1.260 37 F HN -0.024 nan 8.300 nan 0.000 0.465 38 S N 1.029 116.881 115.700 0.252 0.000 2.573 38 S HA 0.014 4.484 4.470 0.000 0.000 0.277 38 S C 1.131 175.823 174.600 0.153 0.000 1.346 38 S CA -0.246 58.044 58.200 0.150 0.000 1.034 38 S CB 1.193 64.484 63.200 0.152 0.000 0.879 38 S HN 0.773 nan 8.310 nan 0.000 0.528 39 E N 2.001 122.238 120.200 0.061 0.000 2.077 39 E HA -0.148 4.202 4.350 0.000 0.000 0.193 39 E C 1.592 178.253 176.600 0.103 0.000 0.989 39 E CA 2.095 58.524 56.400 0.048 0.000 0.800 39 E CB -0.435 29.218 29.700 -0.077 0.000 0.746 39 E HN 0.917 nan 8.360 nan 0.000 0.452 40 H N -1.254 117.873 119.070 0.095 0.000 2.352 40 H HA -0.099 4.457 4.556 0.000 0.000 0.299 40 H C 2.001 177.365 175.328 0.059 0.000 1.097 40 H CA 1.846 57.933 56.048 0.065 0.000 1.311 40 H CB -0.048 29.736 29.762 0.037 0.000 1.377 40 H HN 0.166 nan 8.280 nan 0.000 0.504 41 T N 0.420 115.093 114.554 0.198 0.000 2.720 41 T HA -0.256 4.094 4.350 0.000 0.000 0.268 41 T C 1.747 176.477 174.700 0.050 0.000 1.037 41 T CA 1.290 63.443 62.100 0.088 0.000 1.144 41 T CB -0.469 68.458 68.868 0.098 0.000 0.864 41 T HN 0.565 nan 8.240 nan 0.000 0.444 42 W N 2.417 123.680 121.300 -0.062 0.000 2.363 42 W HA -0.119 4.541 4.660 0.000 0.000 0.296 42 W C 2.200 178.681 176.519 -0.062 0.000 1.212 42 W CA 1.271 58.561 57.345 -0.092 0.000 1.260 42 W CB -0.203 29.235 29.460 -0.038 0.000 1.131 42 W HN 0.240 nan 8.180 nan 0.000 0.530 43 K N -0.064 120.377 120.400 0.068 0.000 2.057 43 K HA -0.234 4.086 4.320 0.000 0.000 0.207 43 K C 2.110 178.629 176.600 -0.134 0.000 1.049 43 K CA 1.763 58.033 56.287 -0.028 0.000 0.931 43 K CB -0.313 32.242 32.500 0.091 0.000 0.714 43 K HN -0.026 nan 8.250 nan 0.000 0.440 44 M N 0.710 120.243 119.600 -0.111 0.000 2.132 44 M HA -0.115 4.365 4.480 0.000 0.000 0.263 44 M C 2.201 178.356 176.300 -0.241 0.000 1.065 44 M CA 1.002 56.210 55.300 -0.153 0.000 1.122 44 M CB -0.995 31.534 32.600 -0.119 0.000 1.365 44 M HN 0.221 nan 8.290 nan 0.000 0.411 45 L N 0.336 121.373 121.223 -0.311 0.000 2.042 45 L HA -0.170 4.170 4.340 0.000 0.000 0.210 45 L C 2.174 178.820 176.870 -0.373 0.000 1.076 45 L CA 1.647 56.265 54.840 -0.369 0.000 0.749 45 L CB -0.853 40.904 42.059 -0.504 0.000 0.893 45 L HN 0.164 nan 8.230 nan 0.000 0.432 46 L N -1.128 119.804 121.223 -0.485 0.000 2.056 46 L HA -0.156 4.184 4.340 0.000 0.000 0.207 46 L C 2.776 179.513 176.870 -0.221 0.000 1.078 46 L CA 1.938 56.537 54.840 -0.401 0.000 0.749 46 L CB -0.765 41.019 42.059 -0.459 0.000 0.901 46 L HN 0.433 nan 8.230 nan 0.000 0.433 47 S N -1.414 114.174 115.700 -0.186 0.000 2.356 47 S HA -0.157 4.313 4.470 0.000 0.000 0.223 47 S C 2.020 176.561 174.600 -0.098 0.000 1.032 47 S CA 1.473 59.605 58.200 -0.112 0.000 1.005 47 S CB -0.240 62.901 63.200 -0.099 0.000 0.867 47 S HN 0.226 nan 8.310 nan 0.000 0.449 48 V N 0.868 120.671 119.914 -0.185 0.000 2.343 48 V HA -0.214 3.906 4.120 0.000 0.000 0.247 48 V C 2.638 178.745 176.094 0.022 0.000 1.051 48 V CA 1.867 64.057 62.300 -0.184 0.000 1.036 48 V CB -0.973 30.660 31.823 -0.317 0.000 0.654 48 V HN 0.654 nan 8.190 nan 0.000 0.451 49 C N -0.631 118.648 119.300 -0.034 0.000 2.425 49 C HA -0.134 4.326 4.460 0.000 0.000 0.277 49 C C 2.931 177.890 174.990 -0.052 0.000 1.280 49 C CA 0.993 60.016 59.018 0.007 0.000 1.744 49 C CB -1.165 26.526 27.740 -0.081 0.000 1.989 49 C HN 0.487 nan 8.230 nan 0.000 0.491 50 R N 0.295 120.756 120.500 -0.065 0.000 2.066 50 R HA -0.131 4.209 4.340 0.000 0.000 0.232 50 R C 2.564 178.881 176.300 0.029 0.000 1.131 50 R CA 1.737 57.799 56.100 -0.063 0.000 0.955 50 R CB -0.507 29.767 30.300 -0.044 0.000 0.851 50 R HN 0.559 nan 8.270 nan 0.000 0.432 51 S N 0.537 116.323 115.700 0.144 0.000 2.348 51 S HA -0.201 4.269 4.470 0.000 0.000 0.221 51 S C 1.730 176.536 174.600 0.343 0.000 1.033 51 S CA 1.260 59.646 58.200 0.311 0.000 1.010 51 S CB -0.478 63.024 63.200 0.503 0.000 0.891 51 S HN 0.628 nan 8.310 nan 0.000 0.442 52 W N 2.185 123.499 121.300 0.024 0.000 2.338 52 W HA -0.162 4.498 4.660 0.000 0.000 0.304 52 W C 2.211 178.707 176.519 -0.040 0.000 1.212 52 W CA 1.553 58.713 57.345 -0.308 0.000 1.264 52 W CB -0.889 28.339 29.460 -0.386 0.000 1.142 52 W HN 0.475 nan 8.180 nan 0.000 0.512 53 A N 1.372 124.049 122.820 -0.238 0.000 1.877 53 A HA -0.077 4.243 4.320 0.000 0.000 0.216 53 A C 2.239 179.663 177.584 -0.265 0.000 1.186 53 A CA 2.801 54.583 52.037 -0.425 0.000 0.620 53 A CB -1.402 17.283 19.000 -0.525 0.000 0.822 53 A HN 0.379 nan 8.150 nan 0.000 0.443 54 A N -1.602 121.147 122.820 -0.119 0.000 1.908 54 A HA -0.195 4.125 4.320 0.000 0.000 0.218 54 A C 2.029 179.587 177.584 -0.043 0.000 1.181 54 A CA 1.603 53.605 52.037 -0.058 0.000 0.627 54 A CB -0.945 18.069 19.000 0.024 0.000 0.818 54 A HN 0.877 nan 8.150 nan 0.000 0.445 55 W N -0.166 121.014 121.300 -0.199 0.000 2.388 55 W HA -0.189 4.471 4.660 0.000 0.000 0.294 55 W C 2.241 178.563 176.519 -0.329 0.000 1.212 55 W CA 1.648 58.847 57.345 -0.244 0.000 1.271 55 W CB -0.447 28.950 29.460 -0.105 0.000 1.126 55 W HN 0.344 nan 8.180 nan 0.000 0.535 56 C N 0.565 119.725 119.300 -0.233 0.000 2.446 56 C HA -0.143 4.317 4.460 0.000 0.000 0.277 56 C C 2.768 177.555 174.990 -0.340 0.000 1.275 56 C CA 1.568 60.338 59.018 -0.414 0.000 1.727 56 C CB -1.238 26.180 27.740 -0.537 0.000 2.010 56 C HN 0.389 nan 8.230 nan 0.000 0.486 57 K N 0.399 120.645 120.400 -0.256 0.000 2.002 57 K HA -0.184 4.136 4.320 0.000 0.000 0.209 57 K C 1.984 178.453 176.600 -0.219 0.000 1.048 57 K CA 1.435 57.606 56.287 -0.193 0.000 0.930 57 K CB -0.428 31.983 32.500 -0.148 0.000 0.714 57 K HN 0.319 nan 8.250 nan 0.000 0.438 58 L N 1.883 122.956 121.223 -0.250 0.000 2.079 58 L HA -0.143 4.197 4.340 0.000 0.000 0.210 58 L C 1.171 177.839 176.870 -0.337 0.000 1.081 58 L CA 1.794 56.480 54.840 -0.257 0.000 0.752 58 L CB -0.345 41.562 42.059 -0.254 0.000 0.896 58 L HN 0.248 nan 8.230 nan 0.000 0.433 59 N N -0.029 118.361 118.700 -0.517 0.000 2.230 59 N HA -0.010 4.730 4.740 0.000 0.000 0.202 59 N C -0.094 175.171 175.510 -0.410 0.000 1.119 59 N CA 0.145 52.857 53.050 -0.564 0.000 0.851 59 N CB -0.103 37.761 38.487 -1.038 0.000 0.990 59 N HN 0.370 nan 8.380 nan 0.000 0.497 60 N N 1.655 120.169 118.700 -0.310 0.000 2.725 60 N HA -0.156 4.584 4.740 0.000 0.000 0.251 60 N C -0.944 174.457 175.510 -0.181 0.000 1.031 60 N CA 0.745 53.673 53.050 -0.203 0.000 0.720 60 N CB -0.295 38.103 38.487 -0.149 0.000 0.930 60 N HN 0.286 nan 8.380 nan 0.000 0.543 61 R N 0.459 120.830 120.500 -0.216 0.000 2.873 61 R HA 0.387 4.727 4.340 0.000 0.000 0.264 61 R C 0.179 176.458 176.300 -0.036 0.000 1.026 61 R CA -0.889 55.145 56.100 -0.112 0.000 1.002 61 R CB 0.642 30.882 30.300 -0.099 0.000 1.174 61 R HN -0.001 nan 8.270 nan 0.000 0.488 62 K N 2.471 122.905 120.400 0.056 0.000 2.349 62 K HA 0.042 4.362 4.320 0.000 0.000 0.288 62 K C 1.026 177.778 176.600 0.253 0.000 1.058 62 K CA -0.186 56.170 56.287 0.115 0.000 0.953 62 K CB 0.208 32.755 32.500 0.080 0.000 0.997 62 K HN 0.668 nan 8.250 nan 0.000 0.477 63 W N 5.768 127.138 121.300 0.117 0.000 2.418 63 W HA 0.010 4.670 4.660 0.000 0.000 0.292 63 W C -0.695 176.264 176.519 0.733 0.000 1.213 63 W CA 0.094 57.630 57.345 0.319 0.000 1.283 63 W CB 0.092 29.599 29.460 0.080 0.000 1.119 63 W HN 0.421 nan 8.180 nan 0.000 0.542 64 F N 2.396 122.078 119.950 -0.448 0.000 2.622 64 F HA 0.459 4.986 4.527 0.000 0.000 0.318 64 F C -2.572 172.997 175.800 -0.385 0.000 1.135 64 F CA -2.300 55.354 58.000 -0.576 0.000 1.015 64 F CB 0.774 39.018 39.000 -1.259 0.000 1.275 64 F HN -0.354 nan 8.300 nan 0.000 0.457 65 P HA 0.470 nan 4.420 nan 0.000 0.275 65 P C -1.109 175.965 177.300 -0.377 0.000 1.227 65 P CA -0.405 61.795 63.100 -1.500 0.000 0.781 65 P CB 1.023 32.032 31.700 -1.152 0.000 0.906 66 A N 1.985 124.834 122.820 0.049 0.000 2.462 66 A HA 0.160 4.480 4.320 0.000 0.000 0.243 66 A C 0.404 178.067 177.584 0.131 0.000 1.076 66 A CA -0.121 52.072 52.037 0.260 0.000 0.773 66 A CB -0.090 18.922 19.000 0.020 0.000 1.010 66 A HN 0.545 nan 8.150 nan 0.000 0.493 67 E N 2.917 123.234 120.200 0.196 0.000 2.227 67 E HA 0.258 4.608 4.350 0.000 0.000 0.282 67 E C -1.825 174.848 176.600 0.122 0.000 1.015 67 E CA -2.067 54.407 56.400 0.122 0.000 0.823 67 E CB 1.210 30.986 29.700 0.127 0.000 1.081 67 E HN 0.336 nan 8.360 nan 0.000 0.396 68 P HA -0.214 nan 4.420 nan 0.000 0.217 68 P C 0.755 178.106 177.300 0.085 0.000 1.158 68 P CA 1.471 64.597 63.100 0.042 0.000 0.887 68 P CB 0.275 31.990 31.700 0.026 0.000 0.792 69 E N -0.696 119.568 120.200 0.106 0.000 2.153 69 E HA -0.181 4.169 4.350 0.000 0.000 0.194 69 E C 1.565 178.290 176.600 0.209 0.000 0.988 69 E CA 1.149 57.627 56.400 0.129 0.000 0.811 69 E CB -0.579 29.187 29.700 0.110 0.000 0.746 69 E HN 0.327 nan 8.360 nan 0.000 0.466 70 D N 0.208 120.774 120.400 0.277 0.000 2.123 70 D HA -0.092 4.548 4.640 0.000 0.000 0.200 70 D C 2.130 178.699 176.300 0.449 0.000 0.976 70 D CA 0.571 54.857 54.000 0.477 0.000 0.831 70 D CB -0.082 41.062 40.800 0.573 0.000 0.974 70 D HN -0.016 nan 8.370 nan 0.000 0.469 71 V N 0.974 121.049 119.914 0.270 0.000 2.295 71 V HA -0.201 3.919 4.120 0.000 0.000 0.246 71 V C 2.545 178.701 176.094 0.103 0.000 1.049 71 V CA 1.471 63.832 62.300 0.102 0.000 1.024 71 V CB -0.477 31.279 31.823 -0.112 0.000 0.648 71 V HN 0.157 nan 8.190 nan 0.000 0.447 72 R N 0.221 120.778 120.500 0.093 0.000 2.096 72 R HA -0.243 4.097 4.340 0.000 0.000 0.240 72 R C 2.023 178.375 176.300 0.087 0.000 1.139 72 R CA 2.414 58.558 56.100 0.072 0.000 0.952 72 R CB -0.464 29.880 30.300 0.075 0.000 0.854 72 R HN 0.511 nan 8.270 nan 0.000 0.436 73 D N -0.736 119.764 120.400 0.166 0.000 2.144 73 D HA -0.168 4.472 4.640 0.000 0.000 0.200 73 D C 1.578 177.928 176.300 0.084 0.000 0.978 73 D CA 0.976 55.114 54.000 0.230 0.000 0.833 73 D CB -0.410 40.661 40.800 0.453 0.000 0.961 73 D HN 0.331 nan 8.370 nan 0.000 0.470 74 Y N 1.465 121.509 120.300 -0.427 0.000 2.181 74 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 74 Y C 2.065 177.786 175.900 -0.299 0.000 1.146 74 Y CA 1.240 58.804 58.100 -0.893 0.000 1.164 74 Y CB -0.321 37.579 38.460 -0.933 0.000 0.982 74 Y HN -0.095 nan 8.280 nan 0.000 0.515 75 L N -0.511 120.590 121.223 -0.203 0.000 2.046 75 L HA -0.235 4.105 4.340 0.000 0.000 0.208 75 L C 2.419 179.161 176.870 -0.214 0.000 1.077 75 L CA 1.236 55.930 54.840 -0.243 0.000 0.747 75 L CB -0.708 41.294 42.059 -0.095 0.000 0.896 75 L HN 0.275 nan 8.230 nan 0.000 0.432 76 L N -1.287 119.880 121.223 -0.094 0.000 2.131 76 L HA -0.259 4.081 4.340 0.000 0.000 0.210 76 L C 2.667 179.510 176.870 -0.046 0.000 1.092 76 L CA 1.180 55.994 54.840 -0.044 0.000 0.759 76 L CB -0.674 41.406 42.059 0.035 0.000 0.903 76 L HN 0.248 nan 8.230 nan 0.000 0.435 77 Y N 0.742 120.945 120.300 -0.163 0.000 2.181 77 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 77 Y C 2.200 177.958 175.900 -0.236 0.000 1.146 77 Y CA 1.404 59.425 58.100 -0.132 0.000 1.164 77 Y CB -0.255 38.141 38.460 -0.107 0.000 0.982 77 Y HN 0.001 nan 8.280 nan 0.000 0.515 78 L N 0.243 121.075 121.223 -0.651 0.000 2.027 78 L HA -0.230 4.110 4.340 0.000 0.000 0.206 78 L C 2.769 179.370 176.870 -0.449 0.000 1.074 78 L CA 1.930 56.348 54.840 -0.704 0.000 0.745 78 L CB -0.795 40.849 42.059 -0.692 0.000 0.898 78 L HN 0.291 nan 8.230 nan 0.000 0.433 79 Q N 0.384 119.998 119.800 -0.310 0.000 2.084 79 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 79 Q C 2.183 178.077 176.000 -0.177 0.000 0.978 79 Q CA 1.862 57.544 55.803 -0.201 0.000 0.844 79 Q CB -0.099 28.557 28.738 -0.136 0.000 0.898 79 Q HN 0.511 nan 8.270 nan 0.000 0.426 80 A N 1.366 124.083 122.820 -0.172 0.000 2.121 80 A HA -0.149 4.171 4.320 0.000 0.000 0.218 80 A C 1.786 179.277 177.584 -0.155 0.000 1.154 80 A CA 1.168 53.135 52.037 -0.116 0.000 0.679 80 A CB -0.426 18.552 19.000 -0.036 0.000 0.795 80 A HN 0.548 nan 8.150 nan 0.000 0.458 81 R N -1.531 118.804 120.500 -0.275 0.000 2.388 81 R HA 0.374 4.714 4.340 0.000 0.000 0.247 81 R C 0.969 177.156 176.300 -0.187 0.000 0.931 81 R CA 0.643 56.592 56.100 -0.253 0.000 1.082 81 R CB -0.505 29.582 30.300 -0.355 0.000 1.135 81 R HN 0.629 nan 8.270 nan 0.000 0.525 82 G N 1.230 109.932 108.800 -0.164 0.000 2.132 82 G HA2 -0.236 3.724 3.960 0.000 0.000 0.234 82 G HA3 -0.236 3.724 3.960 0.000 0.000 0.234 82 G C -0.055 174.768 174.900 -0.128 0.000 0.989 82 G CA -0.020 45.007 45.100 -0.122 0.000 0.676 82 G HN 0.205 nan 8.290 nan 0.000 0.522 83 L N 0.488 121.609 121.223 -0.171 0.000 2.436 83 L HA 0.625 4.965 4.340 0.000 0.000 0.265 83 L C 1.310 178.110 176.870 -0.117 0.000 1.168 83 L CA -0.232 54.515 54.840 -0.154 0.000 0.815 83 L CB 0.886 42.815 42.059 -0.216 0.000 1.109 83 L HN 0.339 nan 8.230 nan 0.000 0.462 84 A N 2.017 124.787 122.820 -0.083 0.000 2.386 84 A HA 0.268 4.588 4.320 0.000 0.000 0.248 84 A C 1.149 178.699 177.584 -0.057 0.000 1.082 84 A CA -0.501 51.502 52.037 -0.057 0.000 0.789 84 A CB 0.729 19.710 19.000 -0.032 0.000 1.025 84 A HN 0.592 nan 8.150 nan 0.000 0.490 85 V N 1.929 121.816 119.914 -0.044 0.000 2.332 85 V HA -0.253 3.867 4.120 0.000 0.000 0.248 85 V C 2.485 178.564 176.094 -0.024 0.000 1.055 85 V CA 2.523 64.800 62.300 -0.039 0.000 1.038 85 V CB -0.819 30.987 31.823 -0.028 0.000 0.651 85 V HN 0.979 nan 8.190 nan 0.000 0.450 86 K N -0.578 119.815 120.400 -0.012 0.000 2.147 86 K HA -0.163 4.157 4.320 0.000 0.000 0.205 86 K C 2.195 178.802 176.600 0.010 0.000 1.049 86 K CA 1.837 58.124 56.287 0.001 0.000 0.936 86 K CB -0.317 32.188 32.500 0.008 0.000 0.722 86 K HN 0.512 nan 8.250 nan 0.000 0.446 87 T N 1.386 115.944 114.554 0.005 0.000 2.737 87 T HA -0.073 4.277 4.350 0.000 0.000 0.265 87 T C 1.839 176.585 174.700 0.077 0.000 1.038 87 T CA 1.081 63.207 62.100 0.043 0.000 1.144 87 T CB -0.133 68.735 68.868 -0.001 0.000 0.866 87 T HN 0.135 nan 8.240 nan 0.000 0.434 88 I N 1.080 121.630 120.570 -0.034 0.000 2.226 88 I HA -0.225 3.945 4.170 0.000 0.000 0.245 88 I C 2.799 178.923 176.117 0.011 0.000 1.100 88 I CA 1.376 62.630 61.300 -0.076 0.000 1.374 88 I CB -0.467 37.456 38.000 -0.128 0.000 1.057 88 I HN 0.279 nan 8.210 nan 0.000 0.413 89 Q N 0.139 119.944 119.800 0.009 0.000 2.124 89 Q HA -0.301 4.039 4.340 0.000 0.000 0.202 89 Q C 2.199 178.216 176.000 0.027 0.000 0.977 89 Q CA 1.756 57.565 55.803 0.010 0.000 0.850 89 Q CB -0.158 28.581 28.738 0.002 0.000 0.901 89 Q HN 0.416 nan 8.270 nan 0.000 0.429 90 Q N 0.142 119.971 119.800 0.049 0.000 2.030 90 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 90 Q C 1.715 177.728 176.000 0.022 0.000 0.986 90 Q CA 1.761 57.580 55.803 0.026 0.000 0.843 90 Q CB -0.180 28.572 28.738 0.024 0.000 0.904 90 Q HN 0.536 nan 8.270 nan 0.000 0.420 91 H N -0.725 118.339 119.070 -0.011 0.000 2.353 91 H HA -0.128 4.428 4.556 0.000 0.000 0.300 91 H C 2.008 177.333 175.328 -0.005 0.000 1.090 91 H CA 1.388 57.459 56.048 0.038 0.000 1.327 91 H CB -0.021 29.823 29.762 0.138 0.000 1.383 91 H HN 0.295 nan 8.280 nan 0.000 0.508 92 L N 1.143 122.429 121.223 0.106 0.000 2.046 92 L HA -0.039 4.301 4.340 0.000 0.000 0.208 92 L C 2.520 179.358 176.870 -0.054 0.000 1.077 92 L CA 1.893 56.731 54.840 -0.004 0.000 0.747 92 L CB -1.075 40.975 42.059 -0.014 0.000 0.896 92 L HN 0.201 nan 8.230 nan 0.000 0.432 93 G N -1.038 107.741 108.800 -0.035 0.000 2.491 93 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 93 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 93 G C 1.364 176.210 174.900 -0.089 0.000 1.180 93 G CA 0.786 45.853 45.100 -0.053 0.000 0.774 93 G HN 0.496 nan 8.290 nan 0.000 0.562 94 Q N 0.166 119.898 119.800 -0.114 0.000 2.124 94 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 94 Q C 2.802 178.732 176.000 -0.117 0.000 0.977 94 Q CA 0.678 56.391 55.803 -0.149 0.000 0.850 94 Q CB -0.495 28.136 28.738 -0.178 0.000 0.901 94 Q HN 0.511 nan 8.270 nan 0.000 0.429 95 L N 0.903 122.033 121.223 -0.154 0.000 2.017 95 L HA -0.202 4.138 4.340 0.000 0.000 0.208 95 L C 2.083 178.812 176.870 -0.234 0.000 1.073 95 L CA 0.991 55.674 54.840 -0.262 0.000 0.745 95 L CB -0.567 41.223 42.059 -0.448 0.000 0.894 95 L HN 0.225 nan 8.230 nan 0.000 0.432 96 N N -0.249 118.350 118.700 -0.168 0.000 2.104 96 N HA -0.209 4.531 4.740 0.000 0.000 0.190 96 N C 1.781 177.315 175.510 0.040 0.000 1.024 96 N CA 1.343 54.344 53.050 -0.081 0.000 0.853 96 N CB -0.206 38.251 38.487 -0.051 0.000 1.008 96 N HN 0.275 nan 8.380 nan 0.000 0.424 97 M N 0.677 120.284 119.600 0.013 0.000 2.479 97 M HA -0.160 4.320 4.480 0.000 0.000 0.269 97 M C 2.052 178.461 176.300 0.183 0.000 1.076 97 M CA 1.238 56.567 55.300 0.048 0.000 1.086 97 M CB -0.658 31.862 32.600 -0.134 0.000 1.230 97 M HN 0.123 nan 8.290 nan 0.000 0.474 98 L N -0.132 121.205 121.223 0.189 0.000 2.184 98 L HA -0.455 3.885 4.340 0.000 0.000 0.236 98 L C 2.469 179.536 176.870 0.327 0.000 1.120 98 L CA 2.196 57.235 54.840 0.332 0.000 0.844 98 L CB -1.142 41.096 42.059 0.297 0.000 0.932 98 L HN 0.554 nan 8.230 nan 0.000 0.450 99 H N -1.619 117.573 119.070 0.203 0.000 2.326 99 H HA -0.184 4.372 4.556 0.000 0.000 0.301 99 H C 2.363 177.801 175.328 0.183 0.000 1.081 99 H CA 1.371 57.581 56.048 0.270 0.000 1.334 99 H CB -0.020 29.851 29.762 0.182 0.000 1.385 99 H HN 0.345 nan 8.280 nan 0.000 0.504 100 R N 1.154 121.818 120.500 0.273 0.000 2.103 100 R HA -0.129 4.211 4.340 0.000 0.000 0.242 100 R C 2.311 178.732 176.300 0.202 0.000 1.142 100 R CA 1.121 57.340 56.100 0.199 0.000 0.960 100 R CB 0.075 30.476 30.300 0.169 0.000 0.858 100 R HN 0.268 nan 8.270 nan 0.000 0.439 101 R N -0.309 120.350 120.500 0.264 0.000 2.152 101 R HA -0.032 4.308 4.340 0.000 0.000 0.232 101 R C 1.150 177.531 176.300 0.135 0.000 1.117 101 R CA 1.256 57.520 56.100 0.272 0.000 0.981 101 R CB -0.006 30.619 30.300 0.542 0.000 0.870 101 R HN 0.154 nan 8.270 nan 0.000 0.451 102 S N 0.044 115.803 115.700 0.099 0.000 2.537 102 S HA 0.240 4.710 4.470 0.000 0.000 0.246 102 S C 0.501 175.146 174.600 0.074 0.000 1.036 102 S CA 0.037 58.267 58.200 0.049 0.000 1.041 102 S CB 0.932 64.147 63.200 0.025 0.000 0.799 102 S HN 0.505 nan 8.310 nan 0.000 0.456 103 G N 1.995 110.846 108.800 0.086 0.000 2.195 103 G HA2 -0.218 3.742 3.960 0.000 0.000 0.256 103 G HA3 -0.218 3.742 3.960 0.000 0.000 0.256 103 G C -0.511 174.423 174.900 0.056 0.000 0.817 103 G CA 0.202 45.344 45.100 0.070 0.000 1.235 103 G HN 0.538 nan 8.290 nan 0.000 0.358 104 L N 2.625 123.893 121.223 0.074 0.000 2.455 104 L HA 0.458 4.798 4.340 0.000 0.000 0.264 104 L C -2.174 174.741 176.870 0.075 0.000 0.968 104 L CA -2.433 52.432 54.840 0.042 0.000 0.827 104 L CB 2.632 44.684 42.059 -0.013 0.000 1.317 104 L HN 0.054 nan 8.230 nan 0.000 0.407 105 P HA 0.026 nan 4.420 nan 0.000 0.260 105 P C -0.680 176.665 177.300 0.075 0.000 1.172 105 P CA 0.027 63.154 63.100 0.046 0.000 0.760 105 P CB 0.323 32.036 31.700 0.021 0.000 0.773 106 R N 5.294 125.829 120.500 0.059 0.000 2.590 106 R HA 0.067 4.407 4.340 0.000 0.000 0.274 106 R C -1.217 175.058 176.300 -0.041 0.000 1.061 106 R CA -1.076 55.042 56.100 0.030 0.000 1.081 106 R CB -0.248 30.064 30.300 0.018 0.000 0.984 106 R HN 0.395 nan 8.270 nan 0.000 0.448 107 P HA -0.210 nan 4.420 nan 0.000 0.217 107 P C 0.673 177.918 177.300 -0.092 0.000 1.151 107 P CA 1.501 64.500 63.100 -0.168 0.000 0.849 107 P CB 0.249 31.757 31.700 -0.320 0.000 0.787 108 S N -1.102 114.551 115.700 -0.080 0.000 2.419 108 S HA -0.155 4.315 4.470 0.000 0.000 0.235 108 S C 1.462 176.048 174.600 -0.023 0.000 1.019 108 S CA 1.081 59.254 58.200 -0.045 0.000 0.982 108 S CB -0.864 62.315 63.200 -0.035 0.000 0.789 108 S HN 0.270 nan 8.310 nan 0.000 0.490 109 D N 1.170 121.560 120.400 -0.017 0.000 2.336 109 D HA 0.139 4.779 4.640 0.000 0.000 0.229 109 D C 0.019 176.317 176.300 -0.004 0.000 1.061 109 D CA 0.177 54.174 54.000 -0.005 0.000 0.875 109 D CB 0.181 40.983 40.800 0.004 0.000 0.904 109 D HN 0.175 nan 8.370 nan 0.000 0.525 110 S N -0.154 115.541 115.700 -0.009 0.000 2.537 110 S HA 0.064 4.534 4.470 0.000 0.000 0.275 110 S C 1.264 175.863 174.600 -0.002 0.000 1.272 110 S CA -0.675 57.522 58.200 -0.004 0.000 1.050 110 S CB 1.038 64.234 63.200 -0.007 0.000 0.961 110 S HN 0.364 nan 8.310 nan 0.000 0.496 111 N N 3.691 122.393 118.700 0.003 0.000 2.459 111 N HA -0.047 4.693 4.740 0.000 0.000 0.181 111 N C 1.513 177.027 175.510 0.007 0.000 1.046 111 N CA 0.953 54.005 53.050 0.004 0.000 0.904 111 N CB -0.027 38.463 38.487 0.006 0.000 0.964 111 N HN 0.506 nan 8.380 nan 0.000 0.444 112 A N 0.588 123.414 122.820 0.011 0.000 1.930 112 A HA 0.002 4.322 4.320 0.000 0.000 0.217 112 A C 2.280 179.872 177.584 0.013 0.000 1.175 112 A CA 1.170 53.218 52.037 0.017 0.000 0.627 112 A CB -0.631 18.386 19.000 0.028 0.000 0.815 112 A HN 0.221 nan 8.150 nan 0.000 0.443 113 V N -0.518 119.398 119.914 0.003 0.000 2.548 113 V HA -0.142 3.978 4.120 0.000 0.000 0.249 113 V C 2.693 178.781 176.094 -0.009 0.000 1.055 113 V CA 2.029 64.324 62.300 -0.007 0.000 1.065 113 V CB -0.546 31.261 31.823 -0.026 0.000 0.681 113 V HN 0.520 nan 8.190 nan 0.000 0.462 114 S N 0.195 115.891 115.700 -0.007 0.000 2.355 114 S HA -0.133 4.337 4.470 0.000 0.000 0.222 114 S C 1.893 176.491 174.600 -0.003 0.000 1.031 114 S CA 1.452 59.648 58.200 -0.006 0.000 0.993 114 S CB -0.352 62.846 63.200 -0.003 0.000 0.859 114 S HN 0.413 nan 8.310 nan 0.000 0.453 115 L N 1.604 122.827 121.223 0.000 0.000 2.083 115 L HA 0.022 4.362 4.340 0.000 0.000 0.209 115 L C 2.283 179.152 176.870 -0.000 0.000 1.083 115 L CA 1.406 56.247 54.840 0.002 0.000 0.752 115 L CB -0.940 41.123 42.059 0.006 0.000 0.899 115 L HN 0.168 nan 8.230 nan 0.000 0.433 116 V N -0.575 119.339 119.914 0.000 0.000 2.295 116 V HA -0.311 3.809 4.120 0.000 0.000 0.246 116 V C 2.582 178.669 176.094 -0.013 0.000 1.049 116 V CA 1.934 64.232 62.300 -0.003 0.000 1.024 116 V CB -0.206 31.617 31.823 0.001 0.000 0.648 116 V HN 0.433 nan 8.190 nan 0.000 0.447 117 M N -0.584 119.007 119.600 -0.015 0.000 2.213 117 M HA -0.167 4.313 4.480 0.000 0.000 0.263 117 M C 2.223 178.513 176.300 -0.016 0.000 1.062 117 M CA 2.077 57.366 55.300 -0.019 0.000 1.105 117 M CB -1.351 31.238 32.600 -0.018 0.000 1.385 117 M HN 0.428 nan 8.290 nan 0.000 0.417 118 R N -0.077 120.417 120.500 -0.011 0.000 2.062 118 R HA -0.122 4.218 4.340 0.000 0.000 0.231 118 R C 2.270 178.564 176.300 -0.010 0.000 1.136 118 R CA 1.263 57.358 56.100 -0.009 0.000 0.948 118 R CB -0.041 30.256 30.300 -0.005 0.000 0.845 118 R HN 0.043 nan 8.270 nan 0.000 0.430 119 R N 1.021 121.516 120.500 -0.009 0.000 2.094 119 R HA -0.105 4.235 4.340 0.000 0.000 0.239 119 R C 2.292 178.583 176.300 -0.015 0.000 1.137 119 R CA 1.761 57.856 56.100 -0.009 0.000 0.943 119 R CB -1.133 29.163 30.300 -0.005 0.000 0.850 119 R HN 0.408 nan 8.270 nan 0.000 0.433 120 I N 0.511 121.069 120.570 -0.021 0.000 2.151 120 I HA -0.347 3.823 4.170 0.000 0.000 0.243 120 I C 2.544 178.644 176.117 -0.029 0.000 1.080 120 I CA 1.517 62.799 61.300 -0.031 0.000 1.339 120 I CB -0.294 37.680 38.000 -0.042 0.000 1.039 120 I HN 0.184 nan 8.210 nan 0.000 0.409 121 R N 0.605 121.091 120.500 -0.023 0.000 2.081 121 R HA -0.211 4.129 4.340 0.000 0.000 0.235 121 R C 2.356 178.646 176.300 -0.017 0.000 1.131 121 R CA 1.591 57.679 56.100 -0.020 0.000 0.960 121 R CB -0.286 30.006 30.300 -0.015 0.000 0.856 121 R HN 0.323 nan 8.270 nan 0.000 0.436 122 K N 1.410 121.801 120.400 -0.015 0.000 2.026 122 K HA -0.183 4.137 4.320 0.000 0.000 0.208 122 K C 1.851 178.442 176.600 -0.014 0.000 1.048 122 K CA 1.886 58.165 56.287 -0.012 0.000 0.929 122 K CB 0.063 32.557 32.500 -0.010 0.000 0.713 122 K HN 0.247 nan 8.250 nan 0.000 0.439 123 E N 0.627 120.818 120.200 -0.016 0.000 2.017 123 E HA -0.210 4.140 4.350 0.000 0.000 0.193 123 E C 1.923 178.511 176.600 -0.020 0.000 0.997 123 E CA 1.400 57.790 56.400 -0.017 0.000 0.804 123 E CB -0.561 29.127 29.700 -0.019 0.000 0.757 123 E HN 0.407 nan 8.360 nan 0.000 0.448 124 N N 0.935 119.620 118.700 -0.025 0.000 2.060 124 N HA -0.179 4.561 4.740 0.000 0.000 0.195 124 N C 2.105 177.602 175.510 -0.022 0.000 1.028 124 N CA 1.547 54.580 53.050 -0.027 0.000 0.861 124 N CB -0.200 38.267 38.487 -0.033 0.000 1.029 124 N HN -0.003 nan 8.380 nan 0.000 0.428 125 V N 2.385 122.288 119.914 -0.018 0.000 2.237 125 V HA -0.219 3.901 4.120 0.000 0.000 0.245 125 V C 1.515 177.601 176.094 -0.014 0.000 1.046 125 V CA 1.807 64.098 62.300 -0.015 0.000 1.007 125 V CB -0.493 31.322 31.823 -0.013 0.000 0.638 125 V HN 0.256 nan 8.190 nan 0.000 0.445 126 D N 0.277 120.668 120.400 -0.013 0.000 2.354 126 D HA -0.121 4.519 4.640 0.000 0.000 0.216 126 D C 1.735 178.028 176.300 -0.013 0.000 0.970 126 D CA 1.363 55.356 54.000 -0.012 0.000 0.905 126 D CB -0.141 40.653 40.800 -0.011 0.000 0.903 126 D HN 0.503 nan 8.370 nan 0.000 0.508 127 A N -0.254 122.557 122.820 -0.015 0.000 2.278 127 A HA 0.416 4.736 4.320 0.000 0.000 0.212 127 A C 1.821 179.395 177.584 -0.016 0.000 1.213 127 A CA 0.809 52.836 52.037 -0.017 0.000 0.840 127 A CB -0.156 18.831 19.000 -0.021 0.000 0.866 127 A HN 0.212 nan 8.150 nan 0.000 0.489 128 G N -0.598 108.193 108.800 -0.015 0.000 2.162 128 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 128 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 128 G C -0.117 174.774 174.900 -0.014 0.000 0.976 128 G CA 0.346 45.438 45.100 -0.014 0.000 0.655 128 G HN 0.455 nan 8.290 nan 0.000 0.533 129 E N 0.629 120.819 120.200 -0.016 0.000 2.360 129 E HA 0.571 4.921 4.350 0.000 0.000 0.269 129 E C 0.877 177.470 176.600 -0.012 0.000 1.022 129 E CA 0.163 56.554 56.400 -0.015 0.000 0.887 129 E CB 0.612 30.300 29.700 -0.020 0.000 0.990 129 E HN 0.411 nan 8.360 nan 0.000 0.426 130 R N 0.281 120.777 120.500 -0.008 0.000 2.707 130 R HA 0.507 4.847 4.340 0.000 0.000 0.272 130 R C -0.862 175.440 176.300 0.003 0.000 1.011 130 R CA -1.016 55.081 56.100 -0.005 0.000 0.893 130 R CB 1.474 31.768 30.300 -0.010 0.000 1.233 130 R HN 0.495 nan 8.270 nan 0.000 0.464 131 A N 2.831 125.655 122.820 0.006 0.000 2.548 131 A HA 0.203 4.523 4.320 0.000 0.000 0.247 131 A C 0.203 177.799 177.584 0.020 0.000 1.067 131 A CA 0.172 52.221 52.037 0.020 0.000 0.757 131 A CB -0.017 18.996 19.000 0.023 0.000 0.996 131 A HN 0.375 nan 8.150 nan 0.000 0.504 132 K N 0.605 121.040 120.400 0.058 0.000 2.136 132 K HA 0.439 4.759 4.320 0.000 0.000 0.237 132 K C 0.248 176.820 176.600 -0.047 0.000 1.048 132 K CA 0.007 56.333 56.287 0.065 0.000 0.880 132 K CB 0.236 32.889 32.500 0.255 0.000 1.105 132 K HN 0.846 nan 8.250 nan 0.000 0.507 133 Q N -0.818 118.823 119.800 -0.265 0.000 2.386 133 Q HA 0.563 4.903 4.340 0.000 0.000 0.274 133 Q C -1.548 173.895 176.000 -0.929 0.000 1.011 133 Q CA -0.694 54.837 55.803 -0.452 0.000 0.867 133 Q CB 1.661 30.229 28.738 -0.282 0.000 1.409 133 Q HN 0.673 nan 8.270 nan 0.000 0.395 134 A N 2.084 124.324 122.820 -0.968 0.000 2.555 134 A HA 0.212 4.532 4.320 0.000 0.000 0.233 134 A C -0.356 177.028 177.584 -0.333 0.000 1.060 134 A CA -0.171 51.372 52.037 -0.823 0.000 0.759 134 A CB 0.028 18.882 19.000 -0.243 0.000 0.995 134 A HN 0.699 nan 8.150 nan 0.000 0.506 135 L N 2.327 123.490 121.223 -0.099 0.000 2.462 135 L HA 0.437 4.777 4.340 0.000 0.000 0.272 135 L C 0.814 177.827 176.870 0.239 0.000 1.166 135 L CA 0.579 55.464 54.840 0.075 0.000 0.880 135 L CB 0.049 42.158 42.059 0.082 0.000 1.142 135 L HN 0.851 nan 8.230 nan 0.000 0.473 136 A N 5.471 128.401 122.820 0.183 0.000 2.488 136 A HA 0.214 4.534 4.320 0.000 0.000 0.249 136 A C -0.559 177.206 177.584 0.303 0.000 1.083 136 A CA -0.090 52.055 52.037 0.180 0.000 0.768 136 A CB -0.429 18.625 19.000 0.089 0.000 1.017 136 A HN 0.698 nan 8.150 nan 0.000 0.496 137 F N 2.476 122.374 119.950 -0.086 0.000 2.347 137 F HA 0.467 4.994 4.527 0.000 0.000 0.366 137 F C 0.175 175.920 175.800 -0.091 0.000 1.107 137 F CA -0.274 57.501 58.000 -0.376 0.000 1.058 137 F CB 0.813 39.426 39.000 -0.645 0.000 1.236 137 F HN 0.774 nan 8.300 nan 0.000 0.456 138 E N 2.772 122.776 120.200 -0.326 0.000 2.405 138 E HA 0.319 4.669 4.350 0.000 0.000 0.249 138 E C 0.644 176.947 176.600 -0.495 0.000 1.028 138 E CA -0.904 55.395 56.400 -0.169 0.000 0.897 138 E CB 1.032 30.720 29.700 -0.021 0.000 1.262 138 E HN 0.537 nan 8.360 nan 0.000 0.442 139 R N 0.331 120.653 120.500 -0.297 0.000 2.105 139 R HA -0.152 4.188 4.340 0.000 0.000 0.239 139 R C 1.962 178.124 176.300 -0.231 0.000 1.135 139 R CA 2.748 58.651 56.100 -0.328 0.000 0.967 139 R CB -0.960 29.324 30.300 -0.027 0.000 0.861 139 R HN 0.708 nan 8.270 nan 0.000 0.442 140 T N -1.853 112.603 114.554 -0.164 0.000 2.821 140 T HA -0.081 4.269 4.350 0.000 0.000 0.267 140 T C 1.362 175.965 174.700 -0.162 0.000 1.046 140 T CA 1.331 63.363 62.100 -0.113 0.000 1.139 140 T CB -0.360 68.483 68.868 -0.041 0.000 0.871 140 T HN 0.206 nan 8.240 nan 0.000 0.454 141 D N 0.593 120.825 120.400 -0.280 0.000 2.117 141 D HA -0.036 4.604 4.640 0.000 0.000 0.197 141 D C 1.720 177.686 176.300 -0.556 0.000 0.987 141 D CA 0.879 54.637 54.000 -0.404 0.000 0.829 141 D CB -0.437 39.914 40.800 -0.748 0.000 0.961 141 D HN 0.374 nan 8.370 nan 0.000 0.460 142 F N 2.428 121.820 119.950 -0.929 0.000 2.102 142 F HA -0.167 4.360 4.527 0.000 0.000 0.298 142 F C 1.761 177.414 175.800 -0.244 0.000 1.105 142 F CA 1.283 58.947 58.000 -0.559 0.000 1.239 142 F CB -0.238 38.372 39.000 -0.650 0.000 0.991 142 F HN -0.220 nan 8.300 nan 0.000 0.474 143 D N -0.158 120.033 120.400 -0.348 0.000 2.144 143 D HA -0.222 4.418 4.640 0.000 0.000 0.199 143 D C 2.225 178.387 176.300 -0.231 0.000 0.984 143 D CA 1.408 55.214 54.000 -0.323 0.000 0.834 143 D CB -0.537 40.155 40.800 -0.180 0.000 0.955 143 D HN 0.502 nan 8.370 nan 0.000 0.465 144 Q N 0.563 120.269 119.800 -0.156 0.000 2.046 144 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 144 Q C 2.093 178.055 176.000 -0.063 0.000 0.975 144 Q CA 1.162 56.914 55.803 -0.085 0.000 0.836 144 Q CB 0.064 28.783 28.738 -0.032 0.000 0.896 144 Q HN 0.054 nan 8.270 nan 0.000 0.428 145 V N 0.938 120.836 119.914 -0.027 0.000 2.407 145 V HA -0.254 3.866 4.120 0.000 0.000 0.248 145 V C 2.472 178.534 176.094 -0.053 0.000 1.055 145 V CA 2.150 64.478 62.300 0.045 0.000 1.049 145 V CB -0.618 31.333 31.823 0.212 0.000 0.662 145 V HN 0.350 nan 8.190 nan 0.000 0.455 146 R N -0.310 120.064 120.500 -0.210 0.000 2.096 146 R HA -0.128 4.212 4.340 0.000 0.000 0.235 146 R C 2.596 178.807 176.300 -0.148 0.000 1.127 146 R CA 1.567 57.512 56.100 -0.257 0.000 0.968 146 R CB -0.315 29.675 30.300 -0.516 0.000 0.861 146 R HN 0.447 nan 8.270 nan 0.000 0.440 147 S N 0.310 115.931 115.700 -0.131 0.000 2.356 147 S HA -0.083 4.387 4.470 0.000 0.000 0.223 147 S C 1.716 176.285 174.600 -0.052 0.000 1.032 147 S CA 1.210 59.360 58.200 -0.084 0.000 1.005 147 S CB -0.116 63.038 63.200 -0.076 0.000 0.867 147 S HN 0.252 nan 8.310 nan 0.000 0.449 148 L N 0.226 121.425 121.223 -0.040 0.000 2.027 148 L HA -0.027 4.313 4.340 0.000 0.000 0.206 148 L C 2.454 179.320 176.870 -0.008 0.000 1.074 148 L CA 1.218 56.046 54.840 -0.020 0.000 0.745 148 L CB -0.422 41.632 42.059 -0.008 0.000 0.898 148 L HN 0.321 nan 8.230 nan 0.000 0.433 149 M N -0.550 119.047 119.600 -0.004 0.000 2.435 149 M HA -0.076 4.404 4.480 0.000 0.000 0.265 149 M C 2.202 178.509 176.300 0.012 0.000 1.104 149 M CA 0.785 56.093 55.300 0.012 0.000 1.140 149 M CB -0.133 32.485 32.600 0.030 0.000 1.372 149 M HN 0.270 nan 8.290 nan 0.000 0.456 150 E N 0.722 120.916 120.200 -0.009 0.000 2.130 150 E HA -0.228 4.122 4.350 0.000 0.000 0.196 150 E C 1.009 177.618 176.600 0.014 0.000 0.998 150 E CA 1.376 57.775 56.400 -0.001 0.000 0.806 150 E CB -0.477 29.206 29.700 -0.028 0.000 0.738 150 E HN 0.514 nan 8.360 nan 0.000 0.459 151 N N 0.904 119.609 118.700 0.009 0.000 2.467 151 N HA -0.022 4.718 4.740 0.000 0.000 0.184 151 N C 0.372 175.896 175.510 0.024 0.000 1.106 151 N CA 0.317 53.375 53.050 0.015 0.000 0.892 151 N CB 0.303 38.794 38.487 0.007 0.000 0.969 151 N HN 0.056 nan 8.380 nan 0.000 0.454 152 S N 0.880 116.597 115.700 0.029 0.000 2.558 152 S HA -0.035 4.435 4.470 0.000 0.000 0.288 152 S C 0.526 175.155 174.600 0.049 0.000 1.318 152 S CA 0.018 58.240 58.200 0.037 0.000 1.056 152 S CB 0.605 63.830 63.200 0.042 0.000 0.853 152 S HN 0.104 nan 8.310 nan 0.000 0.505 153 D N 2.448 122.876 120.400 0.047 0.000 2.395 153 D HA 0.141 4.781 4.640 0.000 0.000 0.213 153 D C 0.074 176.412 176.300 0.063 0.000 1.110 153 D CA 0.058 54.090 54.000 0.052 0.000 0.835 153 D CB 0.274 41.098 40.800 0.039 0.000 0.965 153 D HN 0.452 nan 8.370 nan 0.000 0.505 154 R N 0.595 121.135 120.500 0.065 0.000 2.347 154 R HA 0.101 4.441 4.340 0.000 0.000 0.304 154 R C 1.238 177.603 176.300 0.108 0.000 1.072 154 R CA -0.256 55.888 56.100 0.073 0.000 0.980 154 R CB 1.290 31.625 30.300 0.059 0.000 0.986 154 R HN 0.048 nan 8.270 nan 0.000 0.448 155 C N 2.897 122.276 119.300 0.131 0.000 2.398 155 C HA -0.199 4.261 4.460 0.000 0.000 0.276 155 C C 2.631 177.757 174.990 0.226 0.000 1.222 155 C CA 1.323 60.472 59.018 0.218 0.000 1.746 155 C CB -0.570 27.296 27.740 0.211 0.000 2.039 155 C HN 0.823 nan 8.230 nan 0.000 0.470 156 Q N -0.160 119.715 119.800 0.126 0.000 2.077 156 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 156 Q C 1.739 177.747 176.000 0.013 0.000 0.989 156 Q CA 2.367 58.196 55.803 0.044 0.000 0.853 156 Q CB -0.283 28.472 28.738 0.029 0.000 0.907 156 Q HN 0.682 nan 8.270 nan 0.000 0.418 157 D N 0.064 120.493 120.400 0.048 0.000 2.144 157 D HA -0.108 4.532 4.640 0.000 0.000 0.200 157 D C 1.900 178.239 176.300 0.066 0.000 0.978 157 D CA 0.857 54.884 54.000 0.044 0.000 0.833 157 D CB -0.185 40.646 40.800 0.053 0.000 0.961 157 D HN 0.341 nan 8.370 nan 0.000 0.470 158 I N 0.504 121.150 120.570 0.127 0.000 2.252 158 I HA -0.204 3.966 4.170 0.000 0.000 0.245 158 I C 2.636 178.862 176.117 0.181 0.000 1.102 158 I CA 0.773 62.195 61.300 0.203 0.000 1.385 158 I CB -0.100 38.081 38.000 0.302 0.000 1.064 158 I HN -0.086 nan 8.210 nan 0.000 0.414 159 R N 1.071 121.576 120.500 0.007 0.000 2.070 159 R HA -0.177 4.163 4.340 0.000 0.000 0.233 159 R C 2.107 178.215 176.300 -0.321 0.000 1.137 159 R CA 1.891 57.613 56.100 -0.630 0.000 0.945 159 R CB -0.182 29.436 30.300 -1.137 0.000 0.845 159 R HN 0.325 nan 8.270 nan 0.000 0.430 160 N N 0.944 119.521 118.700 -0.204 0.000 2.166 160 N HA -0.178 4.562 4.740 0.000 0.000 0.186 160 N C 1.599 177.089 175.510 -0.034 0.000 1.019 160 N CA 0.867 53.829 53.050 -0.147 0.000 0.856 160 N CB -0.342 38.077 38.487 -0.114 0.000 0.993 160 N HN 0.172 nan 8.380 nan 0.000 0.426 161 L N 0.730 121.968 121.223 0.024 0.000 2.093 161 L HA 0.086 4.426 4.340 0.000 0.000 0.208 161 L C 1.971 178.926 176.870 0.142 0.000 1.085 161 L CA 1.228 56.125 54.840 0.096 0.000 0.755 161 L CB -0.816 41.303 42.059 0.101 0.000 0.904 161 L HN 0.121 nan 8.230 nan 0.000 0.435 162 A N -0.946 121.965 122.820 0.152 0.000 1.930 162 A HA -0.232 4.088 4.320 0.000 0.000 0.217 162 A C 2.239 179.945 177.584 0.204 0.000 1.175 162 A CA 1.603 53.781 52.037 0.235 0.000 0.627 162 A CB -1.096 18.106 19.000 0.336 0.000 0.815 162 A HN 0.550 nan 8.150 nan 0.000 0.443 163 F N 0.701 120.572 119.950 -0.131 0.000 2.134 163 F HA -0.126 4.401 4.527 0.000 0.000 0.299 163 F C 1.758 177.336 175.800 -0.371 0.000 1.097 163 F CA 1.744 59.428 58.000 -0.527 0.000 1.264 163 F CB -0.299 38.082 39.000 -1.032 0.000 1.001 163 F HN 0.129 nan 8.300 nan 0.000 0.479 164 L N 0.034 120.953 121.223 -0.505 0.000 2.141 164 L HA -0.054 4.286 4.340 0.000 0.000 0.209 164 L C 2.798 179.423 176.870 -0.409 0.000 1.094 164 L CA 1.096 55.547 54.840 -0.648 0.000 0.763 164 L CB -1.459 40.382 42.059 -0.364 0.000 0.908 164 L HN 0.364 nan 8.230 nan 0.000 0.437 165 G N 0.288 109.000 108.800 -0.146 0.000 2.404 165 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 165 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 165 G C 1.605 176.384 174.900 -0.201 0.000 1.174 165 G CA 0.531 45.522 45.100 -0.182 0.000 0.780 165 G HN 0.237 nan 8.290 nan 0.000 0.537 166 I N 1.310 121.796 120.570 -0.139 0.000 2.179 166 I HA -0.176 3.994 4.170 0.000 0.000 0.242 166 I C 3.315 179.300 176.117 -0.220 0.000 1.088 166 I CA 0.948 62.183 61.300 -0.109 0.000 1.357 166 I CB -0.209 37.811 38.000 0.034 0.000 1.051 166 I HN 0.255 nan 8.210 nan 0.000 0.409 167 A N 0.152 122.726 122.820 -0.410 0.000 1.908 167 A HA -0.306 4.014 4.320 0.000 0.000 0.218 167 A C 2.285 179.749 177.584 -0.200 0.000 1.181 167 A CA 1.849 53.662 52.037 -0.373 0.000 0.627 167 A CB -1.058 17.575 19.000 -0.611 0.000 0.818 167 A HN 0.542 nan 8.150 nan 0.000 0.445 168 Y N 0.506 120.614 120.300 -0.321 0.000 2.184 168 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 168 Y C 2.214 177.987 175.900 -0.211 0.000 1.129 168 Y CA 1.883 59.838 58.100 -0.241 0.000 1.144 168 Y CB -0.527 37.718 38.460 -0.358 0.000 0.995 168 Y HN 0.479 nan 8.280 nan 0.000 0.513 169 N N -1.266 117.281 118.700 -0.254 0.000 2.142 169 N HA -0.174 4.566 4.740 0.000 0.000 0.186 169 N C 1.531 176.916 175.510 -0.208 0.000 1.023 169 N CA 1.811 54.730 53.050 -0.219 0.000 0.852 169 N CB -0.106 38.327 38.487 -0.090 0.000 0.998 169 N HN 0.512 nan 8.380 nan 0.000 0.424 170 T N -2.377 112.068 114.554 -0.181 0.000 3.014 170 T HA 0.165 4.515 4.350 0.000 0.000 0.250 170 T C 1.000 175.585 174.700 -0.191 0.000 1.060 170 T CA 0.031 62.039 62.100 -0.154 0.000 1.040 170 T CB 0.155 68.957 68.868 -0.110 0.000 0.971 170 T HN 0.155 nan 8.240 nan 0.000 0.497 171 L N -0.360 120.731 121.223 -0.220 0.000 4.429 171 L HA -0.132 4.208 4.340 0.000 0.000 0.422 171 L C 0.240 176.953 176.870 -0.262 0.000 1.149 171 L CA 0.386 55.081 54.840 -0.241 0.000 0.972 171 L CB -2.046 39.863 42.059 -0.251 0.000 2.059 171 L HN 0.448 nan 8.230 nan 0.000 0.870 172 L N -0.016 121.090 121.223 -0.196 0.000 2.461 172 L HA 0.154 4.494 4.340 0.000 0.000 0.272 172 L C 1.392 178.191 176.870 -0.119 0.000 1.197 172 L CA -0.071 54.674 54.840 -0.158 0.000 0.836 172 L CB 0.325 42.330 42.059 -0.090 0.000 1.105 172 L HN 0.128 nan 8.230 nan 0.000 0.477 173 R N 2.118 122.567 120.500 -0.085 0.000 2.694 173 R HA 0.081 4.421 4.340 0.000 0.000 0.268 173 R C 1.537 177.887 176.300 0.084 0.000 1.061 173 R CA -0.202 55.913 56.100 0.024 0.000 1.133 173 R CB 0.608 30.940 30.300 0.053 0.000 1.020 173 R HN 0.675 nan 8.270 nan 0.000 0.475 174 I N -0.458 120.207 120.570 0.157 0.000 2.248 174 I HA -0.247 3.923 4.170 0.000 0.000 0.248 174 I C 1.896 178.087 176.117 0.124 0.000 1.107 174 I CA 1.900 63.314 61.300 0.191 0.000 1.373 174 I CB -0.587 37.543 38.000 0.216 0.000 1.055 174 I HN 0.591 nan 8.210 nan 0.000 0.418 175 A N 1.135 124.010 122.820 0.091 0.000 1.972 175 A HA -0.181 4.139 4.320 0.000 0.000 0.219 175 A C 2.218 179.841 177.584 0.065 0.000 1.169 175 A CA 1.852 53.932 52.037 0.071 0.000 0.635 175 A CB -0.617 18.430 19.000 0.077 0.000 0.810 175 A HN 0.656 nan 8.150 nan 0.000 0.446 176 E N -0.437 119.799 120.200 0.060 0.000 2.076 176 E HA -0.046 4.304 4.350 0.000 0.000 0.190 176 E C 1.815 178.471 176.600 0.093 0.000 0.979 176 E CA 0.938 57.368 56.400 0.051 0.000 0.807 176 E CB -0.207 29.496 29.700 0.005 0.000 0.761 176 E HN 0.695 nan 8.360 nan 0.000 0.454 177 I N 1.294 121.937 120.570 0.121 0.000 2.315 177 I HA -0.219 3.951 4.170 0.000 0.000 0.248 177 I C 2.505 178.772 176.117 0.251 0.000 1.117 177 I CA 0.809 62.232 61.300 0.204 0.000 1.404 177 I CB -0.257 37.887 38.000 0.240 0.000 1.071 177 I HN 0.059 nan 8.210 nan 0.000 0.419 178 A N 1.540 124.452 122.820 0.154 0.000 2.019 178 A HA -0.205 4.115 4.320 0.000 0.000 0.219 178 A C 2.301 179.908 177.584 0.038 0.000 1.164 178 A CA 1.730 53.815 52.037 0.079 0.000 0.644 178 A CB -0.622 18.366 19.000 -0.019 0.000 0.805 178 A HN 0.589 nan 8.150 nan 0.000 0.449 179 R N -0.562 120.005 120.500 0.111 0.000 2.334 179 R HA 0.323 4.663 4.340 0.000 0.000 0.216 179 R C -0.232 176.283 176.300 0.357 0.000 0.905 179 R CA -0.254 55.974 56.100 0.213 0.000 1.064 179 R CB -0.451 29.944 30.300 0.158 0.000 1.046 179 R HN 0.363 nan 8.270 nan 0.000 0.508 180 I N 2.674 123.417 120.570 0.289 0.000 2.618 180 I HA 0.037 4.207 4.170 0.000 0.000 0.284 180 I C 0.419 176.687 176.117 0.251 0.000 1.146 180 I CA 0.200 61.636 61.300 0.226 0.000 1.425 180 I CB 0.551 38.663 38.000 0.185 0.000 1.383 180 I HN 0.155 nan 8.210 nan 0.000 0.562 181 R N 4.099 124.669 120.500 0.117 0.000 2.720 181 R HA 0.367 4.707 4.340 0.000 0.000 0.272 181 R C 0.939 177.236 176.300 -0.004 0.000 0.991 181 R CA -0.891 55.202 56.100 -0.012 0.000 1.010 181 R CB 1.663 31.876 30.300 -0.144 0.000 1.141 181 R HN 0.394 nan 8.270 nan 0.000 0.494 182 V N 2.278 122.171 119.914 -0.035 0.000 2.380 182 V HA -0.328 3.792 4.120 0.000 0.000 0.251 182 V C 2.069 178.150 176.094 -0.023 0.000 1.063 182 V CA 2.277 64.558 62.300 -0.031 0.000 1.055 182 V CB -0.680 31.113 31.823 -0.051 0.000 0.657 182 V HN 0.776 nan 8.190 nan 0.000 0.455 183 K N -0.035 120.346 120.400 -0.032 0.000 2.442 183 K HA -0.155 4.165 4.320 0.000 0.000 0.198 183 K C 1.228 177.828 176.600 -0.000 0.000 1.044 183 K CA 1.671 57.943 56.287 -0.025 0.000 0.948 183 K CB -0.304 32.172 32.500 -0.039 0.000 0.762 183 K HN 0.356 nan 8.250 nan 0.000 0.472 184 D N 1.046 121.464 120.400 0.030 0.000 2.347 184 D HA 0.058 4.698 4.640 0.000 0.000 0.215 184 D C 0.426 176.772 176.300 0.078 0.000 0.976 184 D CA 0.543 54.595 54.000 0.087 0.000 0.884 184 D CB 0.089 40.961 40.800 0.120 0.000 0.915 184 D HN 0.323 nan 8.370 nan 0.000 0.526 185 I N 0.988 121.581 120.570 0.039 0.000 2.353 185 I HA 0.129 4.299 4.170 0.000 0.000 0.293 185 I C 0.717 176.846 176.117 0.020 0.000 0.992 185 I CA -0.349 60.971 61.300 0.033 0.000 1.268 185 I CB 1.432 39.444 38.000 0.020 0.000 1.387 185 I HN -0.170 nan 8.210 nan 0.000 0.478 186 S N 6.577 122.292 115.700 0.025 0.000 2.806 186 S HA 0.677 5.147 4.470 0.000 0.000 0.306 186 S C -0.628 173.982 174.600 0.017 0.000 1.167 186 S CA -1.144 57.064 58.200 0.014 0.000 0.847 186 S CB 2.371 65.577 63.200 0.011 0.000 1.216 186 S HN 0.479 nan 8.310 nan 0.000 0.532 187 R N 0.002 120.509 120.500 0.012 0.000 2.778 187 R HA 0.767 5.107 4.340 0.000 0.000 0.277 187 R C -0.259 176.049 176.300 0.014 0.000 0.977 187 R CA -0.564 55.545 56.100 0.014 0.000 0.950 187 R CB 1.571 31.878 30.300 0.011 0.000 1.165 187 R HN 0.844 nan 8.270 nan 0.000 0.474 188 T N -1.096 113.468 114.554 0.016 0.000 2.604 188 T HA 0.102 4.452 4.350 0.000 0.000 0.267 188 T C -1.045 173.664 174.700 0.015 0.000 0.923 188 T CA -0.570 61.539 62.100 0.015 0.000 1.077 188 T CB 0.963 69.841 68.868 0.017 0.000 1.392 188 T HN 0.584 nan 8.240 nan 0.000 0.531 189 D N -0.304 120.105 120.400 0.015 0.000 2.581 189 D HA 0.328 4.968 4.640 0.000 0.000 0.238 189 D C 1.299 177.609 176.300 0.017 0.000 1.145 189 D CA 2.305 56.314 54.000 0.014 0.000 0.866 189 D CB -0.418 40.391 40.800 0.014 0.000 1.151 189 D HN 1.028 nan 8.370 nan 0.000 0.500 190 G N 2.446 111.255 108.800 0.016 0.000 2.179 190 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 190 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 190 G C 1.101 176.013 174.900 0.019 0.000 0.977 190 G CA 0.444 45.555 45.100 0.018 0.000 0.641 190 G HN 1.710 nan 8.290 nan 0.000 0.533 191 G N -1.081 107.730 108.800 0.018 0.000 2.194 191 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 191 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 191 G C 0.491 175.406 174.900 0.024 0.000 0.987 191 G CA 0.889 46.000 45.100 0.019 0.000 0.635 191 G HN 1.026 nan 8.290 nan 0.000 0.520 192 R N -0.062 120.454 120.500 0.027 0.000 2.756 192 R HA 0.426 4.766 4.340 0.000 0.000 0.264 192 R C 1.054 177.372 176.300 0.030 0.000 1.026 192 R CA 0.323 56.443 56.100 0.032 0.000 1.121 192 R CB 0.224 30.542 30.300 0.031 0.000 0.999 192 R HN 0.375 nan 8.270 nan 0.000 0.449 193 M N 1.761 121.382 119.600 0.035 0.000 2.255 193 M HA 0.220 4.700 4.480 0.000 0.000 0.336 193 M C -0.694 175.625 176.300 0.032 0.000 1.135 193 M CA -0.430 54.890 55.300 0.034 0.000 1.145 193 M CB 0.750 33.374 32.600 0.040 0.000 1.473 193 M HN 0.161 nan 8.290 nan 0.000 0.462 194 L N 3.138 124.380 121.223 0.032 0.000 2.385 194 L HA 0.595 4.935 4.340 0.000 0.000 0.273 194 L C -1.006 175.891 176.870 0.045 0.000 0.990 194 L CA -0.299 54.562 54.840 0.034 0.000 0.821 194 L CB 1.763 43.843 42.059 0.035 0.000 1.279 194 L HN 0.554 nan 8.230 nan 0.000 0.412 195 I N 3.071 123.667 120.570 0.043 0.000 2.362 195 I HA 0.252 4.422 4.170 0.000 0.000 0.289 195 I C -0.589 175.562 176.117 0.057 0.000 0.994 195 I CA -0.916 60.417 61.300 0.054 0.000 1.158 195 I CB 1.604 39.628 38.000 0.040 0.000 1.315 195 I HN 0.586 nan 8.210 nan 0.000 0.451 196 H N 7.459 126.534 119.070 0.009 0.000 2.690 196 H HA 0.420 4.976 4.556 0.000 0.000 0.314 196 H C -0.957 174.377 175.328 0.011 0.000 1.069 196 H CA -0.198 55.853 56.048 0.005 0.000 1.436 196 H CB 0.696 30.460 29.762 0.003 0.000 1.462 196 H HN 0.316 nan 8.280 nan 0.000 0.511 197 I N 5.556 125.732 120.570 -0.657 0.000 2.382 197 I HA 0.288 4.458 4.170 0.000 0.000 0.286 197 I C 1.087 176.855 176.117 -0.582 0.000 1.002 197 I CA -0.443 60.598 61.300 -0.432 0.000 1.135 197 I CB 0.982 38.849 38.000 -0.222 0.000 1.288 197 I HN 0.788 nan 8.210 nan 0.000 0.448 198 G N 5.156 113.753 108.800 -0.339 0.000 2.507 198 G HA2 0.386 4.346 3.960 0.000 0.000 0.271 198 G HA3 0.386 4.346 3.960 0.000 0.000 0.271 198 G C 0.511 175.373 174.900 -0.063 0.000 1.189 198 G CA -0.385 44.649 45.100 -0.110 0.000 0.859 198 G HN 0.441 nan 8.290 nan 0.000 0.542 209 V N -3.330 116.501 119.914 -0.139 0.000 3.234 209 V HA 0.925 5.045 4.120 0.000 0.000 0.317 209 V C -0.798 175.250 176.094 -0.077 0.000 1.147 209 V CA -1.308 60.947 62.300 -0.075 0.000 1.037 209 V CB 2.319 34.095 31.823 -0.078 0.000 1.148 209 V HN 0.101 nan 8.190 nan 0.000 0.455 210 E N 1.368 121.560 120.200 -0.014 0.000 2.191 210 E HA 0.473 4.823 4.350 0.000 0.000 0.263 210 E C -1.273 175.320 176.600 -0.012 0.000 0.881 210 E CA -0.774 55.635 56.400 0.014 0.000 0.757 210 E CB 2.045 31.778 29.700 0.055 0.000 1.147 210 E HN 0.572 nan 8.360 nan 0.000 0.414 211 K N 1.182 121.571 120.400 -0.018 0.000 2.240 211 K HA 0.551 4.871 4.320 0.000 0.000 0.271 211 K C -0.310 176.286 176.600 -0.006 0.000 1.018 211 K CA -0.655 55.616 56.287 -0.026 0.000 0.874 211 K CB 1.799 34.273 32.500 -0.042 0.000 1.098 211 K HN 0.477 nan 8.250 nan 0.000 0.458 212 A N 4.721 127.536 122.820 -0.007 0.000 2.309 212 A HA 0.578 4.898 4.320 0.000 0.000 0.298 212 A C -0.149 177.438 177.584 0.005 0.000 1.165 212 A CA -0.665 51.375 52.037 0.005 0.000 0.821 212 A CB 0.365 19.369 19.000 0.007 0.000 1.102 212 A HN 0.670 nan 8.150 nan 0.000 0.500 213 L N 2.092 123.327 121.223 0.020 0.000 2.344 213 L HA 0.458 4.798 4.340 0.000 0.000 0.272 213 L C 1.040 177.935 176.870 0.043 0.000 1.035 213 L CA -0.674 54.184 54.840 0.031 0.000 0.807 213 L CB 1.845 43.931 42.059 0.045 0.000 1.237 213 L HN 0.917 nan 8.230 nan 0.000 0.442 214 S N 1.113 116.848 115.700 0.058 0.000 2.617 214 S HA 0.264 4.734 4.470 0.000 0.000 0.259 214 S C 1.113 175.758 174.600 0.074 0.000 1.301 214 S CA -0.662 57.579 58.200 0.069 0.000 0.984 214 S CB 0.795 64.054 63.200 0.098 0.000 0.954 214 S HN 0.558 nan 8.310 nan 0.000 0.572 215 L N 0.966 122.230 121.223 0.068 0.000 2.017 215 L HA 0.017 4.357 4.340 0.000 0.000 0.208 215 L C 2.914 179.831 176.870 0.078 0.000 1.073 215 L CA 1.628 56.506 54.840 0.063 0.000 0.745 215 L CB -1.338 40.752 42.059 0.052 0.000 0.894 215 L HN 0.978 nan 8.230 nan 0.000 0.432 216 G N -0.623 108.233 108.800 0.095 0.000 2.418 216 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 216 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 216 G C 1.570 176.559 174.900 0.148 0.000 1.158 216 G CA 0.895 46.062 45.100 0.111 0.000 0.771 216 G HN 0.195 nan 8.290 nan 0.000 0.545 217 V N 0.807 120.825 119.914 0.173 0.000 2.453 217 V HA -0.131 3.989 4.120 0.000 0.000 0.247 217 V C 3.111 179.289 176.094 0.140 0.000 1.048 217 V CA 2.171 64.584 62.300 0.188 0.000 1.049 217 V CB -0.712 31.207 31.823 0.159 0.000 0.672 217 V HN 0.358 nan 8.190 nan 0.000 0.457 218 T N -0.095 114.523 114.554 0.107 0.000 2.746 218 T HA -0.257 4.093 4.350 0.000 0.000 0.267 218 T C 1.949 176.705 174.700 0.093 0.000 1.039 218 T CA 1.971 64.124 62.100 0.088 0.000 1.142 218 T CB -0.209 68.698 68.868 0.066 0.000 0.866 218 T HN 0.528 nan 8.240 nan 0.000 0.444 219 K N 0.884 121.339 120.400 0.091 0.000 2.063 219 K HA -0.049 4.271 4.320 0.000 0.000 0.208 219 K C 2.205 178.869 176.600 0.107 0.000 1.048 219 K CA 1.180 57.517 56.287 0.084 0.000 0.928 219 K CB -0.336 32.206 32.500 0.071 0.000 0.713 219 K HN 0.301 nan 8.250 nan 0.000 0.442 220 L N 0.716 122.020 121.223 0.135 0.000 2.083 220 L HA -0.155 4.185 4.340 0.000 0.000 0.209 220 L C 2.392 179.386 176.870 0.208 0.000 1.083 220 L CA 0.757 55.698 54.840 0.167 0.000 0.752 220 L CB -0.311 41.865 42.059 0.196 0.000 0.899 220 L HN 0.050 nan 8.230 nan 0.000 0.433 221 V N -0.365 119.664 119.914 0.192 0.000 2.453 221 V HA -0.208 3.912 4.120 0.000 0.000 0.247 221 V C 2.315 178.514 176.094 0.175 0.000 1.048 221 V CA 1.495 63.924 62.300 0.215 0.000 1.049 221 V CB -0.425 31.492 31.823 0.156 0.000 0.672 221 V HN 0.432 nan 8.190 nan 0.000 0.457 222 E N 0.090 120.358 120.200 0.114 0.000 2.085 222 E HA -0.274 4.076 4.350 0.000 0.000 0.194 222 E C 2.395 179.032 176.600 0.061 0.000 0.994 222 E CA 1.429 57.868 56.400 0.064 0.000 0.801 222 E CB -0.189 29.541 29.700 0.049 0.000 0.743 222 E HN 0.460 nan 8.360 nan 0.000 0.453 223 R N 0.649 121.212 120.500 0.105 0.000 2.073 223 R HA -0.160 4.180 4.340 0.000 0.000 0.234 223 R C 2.263 178.641 176.300 0.130 0.000 1.134 223 R CA 1.637 57.800 56.100 0.105 0.000 0.952 223 R CB -0.378 29.999 30.300 0.127 0.000 0.850 223 R HN 0.416 nan 8.270 nan 0.000 0.433 224 W N 1.265 122.593 121.300 0.047 0.000 2.335 224 W HA -0.224 4.436 4.660 0.000 0.000 0.311 224 W C 1.486 178.009 176.519 0.008 0.000 1.213 224 W CA 1.291 58.665 57.345 0.049 0.000 1.274 224 W CB -0.257 29.255 29.460 0.087 0.000 1.148 224 W HN 0.139 nan 8.180 nan 0.000 0.498 225 I N 1.802 122.213 120.570 -0.264 0.000 2.163 225 I HA -0.378 3.792 4.170 0.000 0.000 0.243 225 I C 2.863 178.783 176.117 -0.328 0.000 1.085 225 I CA 2.077 63.151 61.300 -0.377 0.000 1.347 225 I CB -0.939 36.978 38.000 -0.139 0.000 1.044 225 I HN 0.037 nan 8.210 nan 0.000 0.408 226 S N 0.437 116.028 115.700 -0.182 0.000 2.382 226 S HA -0.119 4.351 4.470 0.000 0.000 0.228 226 S C 1.925 176.426 174.600 -0.166 0.000 1.027 226 S CA 1.272 59.390 58.200 -0.137 0.000 0.991 226 S CB -0.798 62.364 63.200 -0.064 0.000 0.823 226 S HN 0.254 nan 8.310 nan 0.000 0.469 227 V N 2.503 122.301 119.914 -0.194 0.000 2.535 227 V HA -0.035 4.085 4.120 0.000 0.000 0.246 227 V C 3.019 178.941 176.094 -0.287 0.000 1.045 227 V CA 1.620 63.819 62.300 -0.170 0.000 1.058 227 V CB -0.598 31.191 31.823 -0.057 0.000 0.689 227 V HN 0.812 nan 8.190 nan 0.000 0.461 228 S N 0.130 115.471 115.700 -0.598 0.000 2.470 228 S HA 0.148 4.618 4.470 0.000 0.000 0.225 228 S C 1.783 176.151 174.600 -0.387 0.000 1.006 228 S CA 0.867 58.661 58.200 -0.677 0.000 0.934 228 S CB 0.237 62.516 63.200 -1.536 0.000 0.778 228 S HN 1.153 nan 8.310 nan 0.000 0.517 229 G N 0.974 109.575 108.800 -0.331 0.000 2.153 229 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 229 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 229 G C 0.868 175.658 174.900 -0.184 0.000 0.994 229 G CA 0.728 45.705 45.100 -0.205 0.000 0.698 229 G HN 1.414 nan 8.290 nan 0.000 0.521 230 V N -2.386 117.379 119.914 -0.249 0.000 2.469 230 V HA 0.155 4.275 4.120 0.000 0.000 0.251 230 V C 2.742 178.768 176.094 -0.113 0.000 1.064 230 V CA 2.301 64.509 62.300 -0.152 0.000 1.066 230 V CB -0.989 30.753 31.823 -0.136 0.000 0.667 230 V HN 1.537 nan 8.190 nan 0.000 0.461 231 A N 0.043 122.786 122.820 -0.128 0.000 2.239 231 A HA -0.067 4.253 4.320 0.000 0.000 0.209 231 A C 1.675 179.214 177.584 -0.075 0.000 1.171 231 A CA 1.131 53.113 52.037 -0.093 0.000 0.768 231 A CB -0.747 18.199 19.000 -0.090 0.000 0.790 231 A HN 0.570 nan 8.150 nan 0.000 0.478 232 D N 0.202 120.556 120.400 -0.076 0.000 2.264 232 D HA -0.046 4.594 4.640 0.000 0.000 0.208 232 D C -0.012 176.258 176.300 -0.050 0.000 0.966 232 D CA 1.152 55.117 54.000 -0.059 0.000 0.864 232 D CB 0.131 40.898 40.800 -0.055 0.000 0.933 232 D HN 0.466 nan 8.370 nan 0.000 0.499 233 D N -1.588 118.780 120.400 -0.053 0.000 2.575 233 D HA 0.167 4.807 4.640 0.000 0.000 0.250 233 D C -2.206 174.056 176.300 -0.062 0.000 1.279 233 D CA -2.091 51.878 54.000 -0.051 0.000 0.925 233 D CB 2.133 42.905 40.800 -0.046 0.000 1.261 233 D HN -0.268 nan 8.370 nan 0.000 0.567 234 P HA -0.066 nan 4.420 nan 0.000 0.221 234 P C 0.730 177.978 177.300 -0.086 0.000 1.145 234 P CA 0.706 63.768 63.100 -0.064 0.000 0.795 234 P CB 0.348 32.017 31.700 -0.053 0.000 0.775 235 N N -1.392 117.247 118.700 -0.101 0.000 2.467 235 N HA -0.014 4.726 4.740 0.000 0.000 0.184 235 N C 0.412 175.779 175.510 -0.238 0.000 1.106 235 N CA 0.422 53.380 53.050 -0.154 0.000 0.892 235 N CB -0.674 37.736 38.487 -0.128 0.000 0.969 235 N HN 0.151 nan 8.380 nan 0.000 0.454 236 N N 0.806 119.409 118.700 -0.161 0.000 2.441 236 N HA -0.034 4.706 4.740 0.000 0.000 0.251 236 N C -0.274 175.138 175.510 -0.163 0.000 1.242 236 N CA 0.202 53.170 53.050 -0.136 0.000 0.898 236 N CB 0.268 38.728 38.487 -0.046 0.000 1.100 236 N HN 0.119 nan 8.380 nan 0.000 0.443 237 Y N 1.137 121.465 120.300 0.046 0.000 2.411 237 Y HA -0.052 4.498 4.550 0.000 0.000 0.333 237 Y C 1.593 177.529 175.900 0.060 0.000 1.186 237 Y CA -0.433 57.708 58.100 0.067 0.000 1.381 237 Y CB 0.647 39.166 38.460 0.098 0.000 1.273 237 Y HN 0.443 nan 8.280 nan 0.000 0.546 238 L N 2.735 124.066 121.223 0.180 0.000 2.042 238 L HA -0.076 4.264 4.340 0.000 0.000 0.210 238 L C -0.174 176.708 176.870 0.020 0.000 1.076 238 L CA 1.669 56.502 54.840 -0.012 0.000 0.749 238 L CB -0.398 41.540 42.059 -0.201 0.000 0.893 238 L HN 0.411 nan 8.230 nan 0.000 0.432 239 F N -0.596 119.560 119.950 0.344 0.000 2.450 239 F HA 0.480 5.007 4.527 0.000 0.000 0.332 239 F C 0.519 176.466 175.800 0.245 0.000 1.093 239 F CA -0.535 57.623 58.000 0.264 0.000 1.003 239 F CB 1.020 40.027 39.000 0.011 0.000 1.151 239 F HN 0.130 nan 8.300 nan 0.000 0.474 240 C N 0.657 120.241 119.300 0.473 0.000 3.291 240 C HA 0.701 5.161 4.460 0.000 0.000 0.316 240 C C -0.412 174.721 174.990 0.238 0.000 1.391 240 C CA -1.651 57.554 59.018 0.312 0.000 1.394 240 C CB 1.617 29.542 27.740 0.308 0.000 1.744 240 C HN 0.902 nan 8.230 nan 0.000 0.461 241 R N 0.323 120.915 120.500 0.153 0.000 2.734 241 R HA 0.527 4.867 4.340 0.000 0.000 0.266 241 R C -0.968 175.421 176.300 0.149 0.000 1.044 241 R CA -0.015 56.148 56.100 0.104 0.000 1.128 241 R CB 0.457 30.800 30.300 0.071 0.000 1.010 241 R HN 0.622 nan 8.270 nan 0.000 0.461 242 V N 3.756 123.736 119.914 0.110 0.000 2.398 242 V HA 0.253 4.373 4.120 0.000 0.000 0.282 242 V C 0.189 176.328 176.094 0.075 0.000 1.014 242 V CA -0.700 61.676 62.300 0.128 0.000 0.838 242 V CB 1.287 33.209 31.823 0.165 0.000 1.018 242 V HN 0.703 nan 8.190 nan 0.000 0.432 243 R N 2.364 122.904 120.500 0.067 0.000 2.801 243 R HA 0.154 4.494 4.340 0.000 0.000 0.273 243 R C 1.604 177.930 176.300 0.042 0.000 1.080 243 R CA -0.183 55.945 56.100 0.046 0.000 1.197 243 R CB 0.776 31.101 30.300 0.041 0.000 1.109 243 R HN 0.805 nan 8.270 nan 0.000 0.535 244 K N 0.330 120.749 120.400 0.032 0.000 2.211 244 K HA -0.206 4.114 4.320 0.000 0.000 0.204 244 K C 1.242 177.861 176.600 0.031 0.000 1.047 244 K CA 1.608 57.913 56.287 0.029 0.000 0.935 244 K CB -0.123 32.390 32.500 0.022 0.000 0.728 244 K HN 0.339 nan 8.250 nan 0.000 0.452 245 N N 0.740 119.459 118.700 0.032 0.000 2.289 245 N HA -0.080 4.660 4.740 0.000 0.000 0.184 245 N C 1.087 176.620 175.510 0.038 0.000 1.016 245 N CA 1.556 54.625 53.050 0.031 0.000 0.872 245 N CB 0.096 38.601 38.487 0.030 0.000 0.973 245 N HN 0.622 nan 8.380 nan 0.000 0.433 246 G N -1.053 107.776 108.800 0.050 0.000 2.141 246 G HA2 -0.223 3.737 3.960 0.000 0.000 0.231 246 G HA3 -0.223 3.737 3.960 0.000 0.000 0.231 246 G C -0.291 174.651 174.900 0.069 0.000 0.984 246 G CA 0.141 45.279 45.100 0.064 0.000 0.660 246 G HN 0.185 nan 8.290 nan 0.000 0.525 247 V N 1.374 121.325 119.914 0.061 0.000 2.383 247 V HA 0.723 4.843 4.120 0.000 0.000 0.275 247 V C 0.967 177.106 176.094 0.076 0.000 1.036 247 V CA -0.147 62.186 62.300 0.055 0.000 0.889 247 V CB 1.204 33.050 31.823 0.037 0.000 0.985 247 V HN 1.015 nan 8.190 nan 0.000 0.459 248 A N 4.338 127.208 122.820 0.082 0.000 2.351 248 A HA 0.744 5.064 4.320 0.000 0.000 0.257 248 A C 0.499 178.131 177.584 0.081 0.000 1.087 248 A CA 0.146 52.254 52.037 0.118 0.000 0.798 248 A CB 0.640 19.686 19.000 0.078 0.000 1.033 248 A HN 1.407 nan 8.150 nan 0.000 0.488 249 A N 3.341 126.225 122.820 0.107 0.000 2.978 249 A HA 0.627 4.947 4.320 0.000 0.000 0.341 249 A C -2.625 175.016 177.584 0.096 0.000 1.105 249 A CA -1.376 50.709 52.037 0.081 0.000 0.819 249 A CB -0.222 18.824 19.000 0.076 0.000 1.080 249 A HN 0.589 nan 8.150 nan 0.000 0.476 250 P HA 0.240 nan 4.420 nan 0.000 0.267 250 P C 0.079 177.430 177.300 0.085 0.000 1.201 250 P CA 0.530 63.675 63.100 0.075 0.000 0.775 250 P CB 0.800 32.506 31.700 0.011 0.000 0.854 251 S N 0.363 116.135 115.700 0.120 0.000 2.543 251 S HA 0.592 5.062 4.470 0.000 0.000 0.274 251 S C -0.282 174.405 174.600 0.144 0.000 1.149 251 S CA -0.068 58.209 58.200 0.129 0.000 0.866 251 S CB 0.833 64.130 63.200 0.161 0.000 1.111 251 S HN 0.323 nan 8.310 nan 0.000 0.457 252 A N 2.047 124.904 122.820 0.061 0.000 2.390 252 A HA 0.331 4.651 4.320 0.000 0.000 0.232 252 A C 1.396 179.002 177.584 0.037 0.000 1.233 252 A CA 0.953 52.943 52.037 -0.079 0.000 0.907 252 A CB -0.312 18.625 19.000 -0.105 0.000 0.967 252 A HN 1.174 nan 8.150 nan 0.000 0.512 253 T N -4.217 110.451 114.554 0.190 0.000 2.954 253 T HA 0.282 4.632 4.350 0.000 0.000 0.252 253 T C 0.652 175.511 174.700 0.265 0.000 0.983 253 T CA 0.636 62.864 62.100 0.214 0.000 0.941 253 T CB -0.025 68.908 68.868 0.108 0.000 1.141 253 T HN 0.341 nan 8.240 nan 0.000 0.500 254 S N 1.041 116.897 115.700 0.259 0.000 2.519 254 S HA 0.537 5.007 4.470 0.000 0.000 0.309 254 S C -0.878 173.721 174.600 -0.001 0.000 1.100 254 S CA -0.681 57.587 58.200 0.113 0.000 1.059 254 S CB 1.462 64.706 63.200 0.074 0.000 1.008 254 S HN 0.442 nan 8.310 nan 0.000 0.478 255 Q N 2.745 122.379 119.800 -0.278 0.000 2.221 255 Q HA 0.473 4.813 4.340 0.000 0.000 0.242 255 Q C -0.431 175.465 176.000 -0.175 0.000 0.940 255 Q CA -0.726 54.795 55.803 -0.471 0.000 0.896 255 Q CB 1.334 29.701 28.738 -0.618 0.000 1.226 255 Q HN 0.659 nan 8.270 nan 0.000 0.463 256 L N 1.565 122.720 121.223 -0.114 0.000 2.456 256 L HA 0.085 4.425 4.340 0.000 0.000 0.272 256 L C 0.439 177.252 176.870 -0.095 0.000 1.189 256 L CA -0.138 54.656 54.840 -0.075 0.000 0.846 256 L CB 0.751 42.762 42.059 -0.081 0.000 1.111 256 L HN 0.782 nan 8.230 nan 0.000 0.475 257 S N -0.036 115.619 115.700 -0.074 0.000 2.593 257 S HA 0.045 4.515 4.470 0.000 0.000 0.269 257 S C 1.203 175.769 174.600 -0.056 0.000 1.334 257 S CA -0.178 57.990 58.200 -0.054 0.000 1.015 257 S CB 1.241 64.421 63.200 -0.032 0.000 0.912 257 S HN 0.779 nan 8.310 nan 0.000 0.541 258 T N -0.802 113.741 114.554 -0.018 0.000 2.915 258 T HA -0.101 4.249 4.350 0.000 0.000 0.269 258 T C 1.734 176.432 174.700 -0.005 0.000 1.071 258 T CA 0.887 62.988 62.100 0.001 0.000 1.132 258 T CB -0.360 68.532 68.868 0.041 0.000 0.878 258 T HN 0.577 nan 8.240 nan 0.000 0.479 259 R N 2.245 122.741 120.500 -0.008 0.000 2.091 259 R HA 0.147 4.487 4.340 0.000 0.000 0.238 259 R C 2.602 178.882 176.300 -0.033 0.000 1.136 259 R CA 1.728 57.824 56.100 -0.008 0.000 0.959 259 R CB -1.272 29.026 30.300 -0.004 0.000 0.856 259 R HN 0.491 nan 8.270 nan 0.000 0.437 260 A N 0.386 123.163 122.820 -0.072 0.000 1.902 260 A HA -0.104 4.216 4.320 0.000 0.000 0.217 260 A C 2.264 179.718 177.584 -0.217 0.000 1.181 260 A CA 1.543 53.505 52.037 -0.124 0.000 0.623 260 A CB -0.631 18.287 19.000 -0.138 0.000 0.818 260 A HN 0.346 nan 8.150 nan 0.000 0.443 261 L N -0.932 120.128 121.223 -0.273 0.000 2.046 261 L HA -0.208 4.132 4.340 0.000 0.000 0.208 261 L C 2.576 179.385 176.870 -0.102 0.000 1.077 261 L CA 1.747 56.302 54.840 -0.476 0.000 0.747 261 L CB -0.743 41.117 42.059 -0.331 0.000 0.896 261 L HN 0.481 nan 8.230 nan 0.000 0.432 262 E N 0.163 120.403 120.200 0.066 0.000 2.110 262 E HA -0.164 4.186 4.350 0.000 0.000 0.193 262 E C 2.211 178.911 176.600 0.167 0.000 0.988 262 E CA 0.993 57.516 56.400 0.205 0.000 0.804 262 E CB -0.251 29.520 29.700 0.118 0.000 0.745 262 E HN 0.547 nan 8.360 nan 0.000 0.458 263 G N 1.052 109.875 108.800 0.039 0.000 2.432 263 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 263 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 263 G C 1.556 176.468 174.900 0.020 0.000 1.135 263 G CA 0.520 45.636 45.100 0.026 0.000 0.767 263 G HN 0.134 nan 8.290 nan 0.000 0.550 264 I N -0.495 120.021 120.570 -0.091 0.000 2.226 264 I HA -0.099 4.071 4.170 0.000 0.000 0.245 264 I C 2.443 178.569 176.117 0.015 0.000 1.100 264 I CA 0.836 62.047 61.300 -0.148 0.000 1.374 264 I CB -0.272 37.452 38.000 -0.460 0.000 1.057 264 I HN 0.103 nan 8.210 nan 0.000 0.413 265 F N 1.309 121.327 119.950 0.113 0.000 2.102 265 F HA -0.223 4.304 4.527 0.000 0.000 0.298 265 F C 2.556 178.555 175.800 0.333 0.000 1.105 265 F CA 1.604 59.742 58.000 0.230 0.000 1.239 265 F CB -0.310 38.821 39.000 0.218 0.000 0.991 265 F HN 0.048 nan 8.300 nan 0.000 0.474 266 E N 0.290 120.732 120.200 0.403 0.000 2.038 266 E HA -0.253 4.097 4.350 0.000 0.000 0.195 266 E C 2.373 179.129 176.600 0.260 0.000 1.000 266 E CA 1.181 57.747 56.400 0.276 0.000 0.803 266 E CB -0.493 29.303 29.700 0.160 0.000 0.750 266 E HN 0.408 nan 8.360 nan 0.000 0.448 267 A N 1.080 124.015 122.820 0.192 0.000 1.883 267 A HA -0.221 4.099 4.320 0.000 0.000 0.217 267 A C 2.432 180.137 177.584 0.202 0.000 1.186 267 A CA 2.183 54.308 52.037 0.147 0.000 0.624 267 A CB -1.113 17.934 19.000 0.079 0.000 0.822 267 A HN 0.235 nan 8.150 nan 0.000 0.444 268 T N -1.315 113.406 114.554 0.278 0.000 2.788 268 T HA -0.159 4.191 4.350 0.000 0.000 0.268 268 T C 1.871 176.868 174.700 0.494 0.000 1.044 268 T CA 1.378 63.700 62.100 0.370 0.000 1.139 268 T CB -0.453 68.664 68.868 0.414 0.000 0.867 268 T HN 0.660 nan 8.240 nan 0.000 0.454 269 H N 1.326 120.650 119.070 0.422 0.000 2.326 269 H HA 0.056 4.612 4.556 0.000 0.000 0.301 269 H C 2.649 178.052 175.328 0.125 0.000 1.081 269 H CA 1.492 57.605 56.048 0.108 0.000 1.334 269 H CB -0.036 29.627 29.762 -0.165 0.000 1.385 269 H HN 0.228 nan 8.280 nan 0.000 0.504 270 R N 0.406 121.028 120.500 0.202 0.000 2.091 270 R HA -0.155 4.185 4.340 0.000 0.000 0.238 270 R C 2.637 178.965 176.300 0.047 0.000 1.136 270 R CA 1.519 57.689 56.100 0.116 0.000 0.959 270 R CB -0.360 30.007 30.300 0.112 0.000 0.856 270 R HN 0.308 nan 8.270 nan 0.000 0.437 271 L N 0.577 121.841 121.223 0.067 0.000 2.081 271 L HA -0.155 4.185 4.340 0.000 0.000 0.212 271 L C 1.816 178.654 176.870 -0.054 0.000 1.080 271 L CA 1.827 56.684 54.840 0.029 0.000 0.754 271 L CB -0.073 42.028 42.059 0.070 0.000 0.893 271 L HN 0.276 nan 8.230 nan 0.000 0.433 272 I N -2.620 117.870 120.570 -0.133 0.000 3.081 272 I HA -0.101 4.070 4.170 0.000 0.000 0.274 272 I C 0.898 176.670 176.117 -0.575 0.000 1.178 272 I CA 0.471 61.542 61.300 -0.382 0.000 1.460 272 I CB 0.185 37.854 38.000 -0.552 0.000 1.137 272 I HN 0.143 nan 8.210 nan 0.000 0.443 273 Y N 0.701 120.843 120.300 -0.263 0.000 2.500 273 Y HA 0.473 5.023 4.550 0.000 0.000 0.246 273 Y C 1.232 177.056 175.900 -0.127 0.000 1.146 273 Y CA 0.096 58.048 58.100 -0.247 0.000 1.230 273 Y CB 0.423 38.602 38.460 -0.467 0.000 1.214 273 Y HN 0.119 nan 8.280 nan 0.000 0.526 274 G N 1.151 109.964 108.800 0.022 0.000 2.782 274 G HA2 -0.018 3.942 3.960 0.000 0.000 0.228 274 G HA3 -0.018 3.942 3.960 0.000 0.000 0.228 274 G C -0.097 174.843 174.900 0.067 0.000 1.372 274 G CA -0.789 44.333 45.100 0.037 0.000 0.862 274 G HN 0.574 nan 8.290 nan 0.000 0.547 275 A N -0.110 122.742 122.820 0.053 0.000 2.406 275 A HA 0.615 4.935 4.320 0.000 0.000 0.243 275 A C 0.955 178.572 177.584 0.056 0.000 1.082 275 A CA 1.109 53.179 52.037 0.055 0.000 0.786 275 A CB 0.111 19.133 19.000 0.035 0.000 1.029 275 A HN 1.437 nan 8.150 nan 0.000 0.495 276 K N 0.923 121.352 120.400 0.048 0.000 2.126 276 K HA 0.401 4.721 4.320 0.000 0.000 0.257 276 K C -0.418 176.187 176.600 0.008 0.000 1.007 276 K CA -0.281 56.022 56.287 0.027 0.000 0.928 276 K CB 0.430 32.931 32.500 0.001 0.000 1.013 276 K HN 0.728 nan 8.250 nan 0.000 0.473 277 D N 0.230 120.628 120.400 -0.003 0.000 2.443 277 D HA -0.121 4.519 4.640 0.000 0.000 0.239 277 D C -0.055 176.237 176.300 -0.014 0.000 1.136 277 D CA -0.145 53.850 54.000 -0.008 0.000 0.879 277 D CB 0.744 41.536 40.800 -0.012 0.000 1.195 277 D HN 0.605 nan 8.370 nan 0.000 0.443 278 D N 1.198 121.592 120.400 -0.011 0.000 2.346 278 D HA -0.087 4.553 4.640 0.000 0.000 0.248 278 D C 1.212 177.500 176.300 -0.020 0.000 1.173 278 D CA 0.357 54.349 54.000 -0.014 0.000 0.878 278 D CB -0.362 40.432 40.800 -0.010 0.000 0.919 278 D HN 0.442 nan 8.370 nan 0.000 0.513 279 S N -0.935 114.752 115.700 -0.023 0.000 2.447 279 S HA -0.014 4.456 4.470 0.000 0.000 0.233 279 S C 1.892 176.472 174.600 -0.034 0.000 1.006 279 S CA 0.981 59.165 58.200 -0.027 0.000 0.957 279 S CB -0.314 62.870 63.200 -0.027 0.000 0.773 279 S HN 0.344 nan 8.310 nan 0.000 0.507 280 G N 0.294 109.070 108.800 -0.040 0.000 2.162 280 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 280 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 280 G C -0.110 174.750 174.900 -0.067 0.000 0.976 280 G CA 0.376 45.446 45.100 -0.050 0.000 0.655 280 G HN 0.647 nan 8.290 nan 0.000 0.533 281 Q N 0.049 119.810 119.800 -0.065 0.000 2.340 281 Q HA 0.480 4.820 4.340 0.000 0.000 0.249 281 Q C 1.097 177.023 176.000 -0.122 0.000 0.957 281 Q CA -0.340 55.417 55.803 -0.077 0.000 0.882 281 Q CB 0.599 29.308 28.738 -0.049 0.000 1.235 281 Q HN 0.436 nan 8.270 nan 0.000 0.439 282 R N 1.074 121.459 120.500 -0.191 0.000 2.707 282 R HA 0.028 4.368 4.340 0.000 0.000 0.270 282 R C -0.375 175.757 176.300 -0.281 0.000 1.083 282 R CA 0.149 56.010 56.100 -0.398 0.000 1.182 282 R CB 0.313 30.186 30.300 -0.712 0.000 1.084 282 R HN 0.787 nan 8.270 nan 0.000 0.528 283 Y N -1.025 119.236 120.300 -0.065 0.000 3.929 283 Y HA -0.262 4.288 4.550 0.000 0.000 0.225 283 Y C 1.022 176.840 175.900 -0.137 0.000 1.200 283 Y CA -0.288 57.762 58.100 -0.083 0.000 1.791 283 Y CB -1.827 36.599 38.460 -0.056 0.000 1.561 283 Y HN 0.574 nan 8.280 nan 0.000 0.657 284 L N -0.781 120.405 121.223 -0.061 0.000 2.418 284 L HA 0.234 4.574 4.340 0.000 0.000 0.218 284 L C 1.427 178.084 176.870 -0.355 0.000 1.125 284 L CA 0.803 55.559 54.840 -0.141 0.000 0.835 284 L CB 0.035 42.032 42.059 -0.102 0.000 0.953 284 L HN 0.402 nan 8.230 nan 0.000 0.454 285 A N -1.949 120.631 122.820 -0.400 0.000 2.479 285 A HA 0.503 4.823 4.320 0.000 0.000 0.296 285 A C -1.377 175.972 177.584 -0.393 0.000 1.121 285 A CA -0.611 50.933 52.037 -0.820 0.000 0.743 285 A CB 0.660 19.451 19.000 -0.349 0.000 1.323 285 A HN 0.005 nan 8.150 nan 0.000 0.415 286 W N 1.408 122.580 121.300 -0.213 0.000 2.170 286 W HA 0.407 5.067 4.660 0.000 0.000 0.342 286 W C 0.835 177.353 176.519 -0.001 0.000 1.294 286 W CA 0.480 57.830 57.345 0.009 0.000 1.246 286 W CB 0.539 30.169 29.460 0.283 0.000 1.156 286 W HN 0.920 nan 8.180 nan 0.000 0.572 287 S N -0.096 115.651 115.700 0.078 0.000 2.851 287 S HA 0.643 5.113 4.470 0.000 0.000 0.317 287 S C 0.965 175.341 174.600 -0.373 0.000 1.144 287 S CA -0.251 57.957 58.200 0.014 0.000 0.862 287 S CB 1.232 64.518 63.200 0.143 0.000 1.259 287 S HN 0.519 nan 8.310 nan 0.000 0.564 288 G N -0.165 108.602 108.800 -0.055 0.000 2.475 288 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 288 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 288 G C 0.969 175.846 174.900 -0.039 0.000 1.125 288 G CA 1.113 46.235 45.100 0.038 0.000 0.755 288 G HN 0.805 nan 8.290 nan 0.000 0.565 289 H N -0.368 118.588 119.070 -0.190 0.000 2.551 289 H HA 0.328 4.884 4.556 0.000 0.000 0.271 289 H C 2.587 177.821 175.328 -0.157 0.000 0.984 289 H CA 0.291 56.276 56.048 -0.105 0.000 1.164 289 H CB 0.375 30.153 29.762 0.027 0.000 1.437 289 H HN 0.234 nan 8.280 nan 0.000 0.550 290 S N -0.082 115.414 115.700 -0.339 0.000 2.370 290 S HA -0.221 4.249 4.470 0.000 0.000 0.226 290 S C 2.353 176.900 174.600 -0.087 0.000 1.033 290 S CA 1.201 59.251 58.200 -0.249 0.000 1.011 290 S CB -0.216 62.778 63.200 -0.344 0.000 0.852 290 S HN 0.611 nan 8.310 nan 0.000 0.457 291 A N 1.251 124.000 122.820 -0.118 0.000 1.970 291 A HA 0.014 4.334 4.320 0.000 0.000 0.216 291 A C 2.040 179.673 177.584 0.082 0.000 1.170 291 A CA 1.232 53.377 52.037 0.180 0.000 0.645 291 A CB -0.420 18.705 19.000 0.209 0.000 0.816 291 A HN 0.438 nan 8.150 nan 0.000 0.447 292 R N -0.264 120.211 120.500 -0.041 0.000 2.066 292 R HA -0.083 4.257 4.340 0.000 0.000 0.232 292 R C 1.888 178.346 176.300 0.264 0.000 1.131 292 R CA 1.765 57.850 56.100 -0.025 0.000 0.955 292 R CB -0.446 29.671 30.300 -0.306 0.000 0.851 292 R HN 0.246 nan 8.270 nan 0.000 0.432 293 V N 0.550 120.606 119.914 0.237 0.000 2.255 293 V HA -0.208 3.912 4.120 0.000 0.000 0.247 293 V C 2.406 178.527 176.094 0.045 0.000 1.051 293 V CA 2.192 64.515 62.300 0.037 0.000 1.018 293 V CB -1.034 30.718 31.823 -0.120 0.000 0.641 293 V HN 0.710 nan 8.190 nan 0.000 0.445 294 G N -0.608 108.254 108.800 0.103 0.000 2.421 294 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 294 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 294 G C 1.768 176.782 174.900 0.190 0.000 1.171 294 G CA 1.091 46.284 45.100 0.154 0.000 0.775 294 G HN 0.631 nan 8.290 nan 0.000 0.543 295 A N 1.034 123.935 122.820 0.134 0.000 1.933 295 A HA 0.289 4.609 4.320 0.000 0.000 0.218 295 A C 2.792 180.378 177.584 0.004 0.000 1.175 295 A CA 2.190 54.158 52.037 -0.115 0.000 0.628 295 A CB -0.690 17.990 19.000 -0.533 0.000 0.814 295 A HN 0.784 nan 8.150 nan 0.000 0.444 296 A N -0.162 122.730 122.820 0.120 0.000 1.902 296 A HA -0.149 4.171 4.320 0.000 0.000 0.217 296 A C 2.255 179.870 177.584 0.052 0.000 1.181 296 A CA 1.438 53.572 52.037 0.162 0.000 0.623 296 A CB -0.446 18.788 19.000 0.390 0.000 0.818 296 A HN 0.539 nan 8.150 nan 0.000 0.443 297 R N -0.388 120.129 120.500 0.028 0.000 2.075 297 R HA -0.110 4.230 4.340 0.000 0.000 0.232 297 R C 1.545 177.859 176.300 0.024 0.000 1.126 297 R CA 1.413 57.511 56.100 -0.002 0.000 0.963 297 R CB -0.412 29.879 30.300 -0.014 0.000 0.858 297 R HN 0.470 nan 8.270 nan 0.000 0.435 298 D N 0.487 120.923 120.400 0.059 0.000 2.117 298 D HA -0.150 4.490 4.640 0.000 0.000 0.197 298 D C 1.907 178.233 176.300 0.044 0.000 0.987 298 D CA 1.302 55.346 54.000 0.074 0.000 0.829 298 D CB -0.058 40.834 40.800 0.154 0.000 0.961 298 D HN 0.201 nan 8.370 nan 0.000 0.460 299 M N 0.362 119.978 119.600 0.027 0.000 2.099 299 M HA -0.101 4.379 4.480 0.000 0.000 0.262 299 M C 2.319 178.622 176.300 0.004 0.000 1.067 299 M CA 1.249 56.557 55.300 0.014 0.000 1.124 299 M CB -0.111 32.496 32.600 0.011 0.000 1.353 299 M HN -0.032 nan 8.290 nan 0.000 0.410 300 A N 1.167 123.983 122.820 -0.006 0.000 1.883 300 A HA -0.234 4.086 4.320 0.000 0.000 0.217 300 A C 2.070 179.647 177.584 -0.011 0.000 1.186 300 A CA 2.192 54.217 52.037 -0.021 0.000 0.624 300 A CB -0.891 18.085 19.000 -0.039 0.000 0.822 300 A HN 0.618 nan 8.150 nan 0.000 0.444 301 R N -0.272 120.227 120.500 -0.001 0.000 2.152 301 R HA 0.074 4.414 4.340 0.000 0.000 0.232 301 R C 1.698 178.003 176.300 0.008 0.000 1.117 301 R CA 1.452 57.554 56.100 0.003 0.000 0.981 301 R CB -0.456 29.850 30.300 0.009 0.000 0.870 301 R HN 0.321 nan 8.270 nan 0.000 0.451 302 A N 0.338 123.166 122.820 0.013 0.000 2.259 302 A HA 0.298 4.618 4.320 0.000 0.000 0.208 302 A C 1.491 179.080 177.584 0.009 0.000 1.201 302 A CA 0.414 52.460 52.037 0.015 0.000 0.824 302 A CB -0.307 18.708 19.000 0.025 0.000 0.838 302 A HN 0.661 nan 8.150 nan 0.000 0.485 303 G N -1.204 107.597 108.800 0.002 0.000 2.148 303 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 303 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 303 G C 0.271 175.170 174.900 -0.002 0.000 0.981 303 G CA 0.175 45.275 45.100 -0.001 0.000 0.670 303 G HN 0.782 nan 8.290 nan 0.000 0.528 304 V N 1.852 121.766 119.914 0.000 0.000 2.763 304 V HA 0.398 4.518 4.120 0.000 0.000 0.306 304 V C 1.530 177.620 176.094 -0.006 0.000 1.059 304 V CA 0.383 62.684 62.300 0.000 0.000 1.138 304 V CB 1.198 33.023 31.823 0.004 0.000 0.940 304 V HN 1.084 nan 8.190 nan 0.000 0.489 305 S N 4.364 120.061 115.700 -0.004 0.000 2.584 305 S HA 0.255 4.725 4.470 0.000 0.000 0.270 305 S C 1.012 175.604 174.600 -0.013 0.000 1.346 305 S CA -0.373 57.821 58.200 -0.009 0.000 1.018 305 S CB 0.466 63.664 63.200 -0.004 0.000 0.899 305 S HN 0.481 nan 8.310 nan 0.000 0.542 306 I N 1.982 122.538 120.570 -0.023 0.000 2.163 306 I HA -0.060 4.110 4.170 0.000 0.000 0.243 306 I C -0.844 175.266 176.117 -0.012 0.000 1.085 306 I CA 1.081 62.361 61.300 -0.034 0.000 1.347 306 I CB -1.032 36.939 38.000 -0.049 0.000 1.044 306 I HN 0.578 nan 8.210 nan 0.000 0.408 307 P HA -0.174 nan 4.420 nan 0.000 0.215 307 P C 1.232 178.550 177.300 0.031 0.000 1.153 307 P CA 1.446 64.557 63.100 0.018 0.000 0.853 307 P CB -0.047 31.660 31.700 0.013 0.000 0.788 308 E N -0.781 119.433 120.200 0.023 0.000 2.150 308 E HA -0.108 4.242 4.350 0.000 0.000 0.193 308 E C 2.015 178.643 176.600 0.046 0.000 0.985 308 E CA 0.801 57.218 56.400 0.028 0.000 0.814 308 E CB -0.480 29.230 29.700 0.017 0.000 0.752 308 E HN 0.289 nan 8.360 nan 0.000 0.466 309 I N 0.764 121.360 120.570 0.043 0.000 2.252 309 I HA -0.259 3.911 4.170 0.000 0.000 0.245 309 I C 2.466 178.696 176.117 0.188 0.000 1.102 309 I CA 0.980 62.324 61.300 0.072 0.000 1.385 309 I CB -0.155 37.837 38.000 -0.013 0.000 1.064 309 I HN 0.140 nan 8.210 nan 0.000 0.414 310 M N -0.249 119.441 119.600 0.151 0.000 2.117 310 M HA -0.264 4.216 4.480 0.000 0.000 0.262 310 M C 2.413 178.860 176.300 0.245 0.000 1.065 310 M CA 1.785 57.254 55.300 0.282 0.000 1.114 310 M CB -0.515 32.178 32.600 0.155 0.000 1.361 310 M HN 0.264 nan 8.290 nan 0.000 0.408 311 Q N 0.398 120.272 119.800 0.123 0.000 2.124 311 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 311 Q C 2.082 178.103 176.000 0.035 0.000 0.977 311 Q CA 1.656 57.496 55.803 0.061 0.000 0.850 311 Q CB -0.063 28.696 28.738 0.035 0.000 0.901 311 Q HN 0.540 nan 8.270 nan 0.000 0.429 312 A N -0.110 122.748 122.820 0.062 0.000 1.940 312 A HA -0.106 4.214 4.320 0.000 0.000 0.219 312 A C 1.945 179.503 177.584 -0.044 0.000 1.176 312 A CA 1.686 53.734 52.037 0.018 0.000 0.631 312 A CB -0.618 18.404 19.000 0.037 0.000 0.814 312 A HN 0.537 nan 8.150 nan 0.000 0.446 313 G N -2.812 105.976 108.800 -0.020 0.000 3.192 313 G HA2 0.410 4.370 3.960 0.000 0.000 0.239 313 G HA3 0.410 4.370 3.960 0.000 0.000 0.239 313 G C 0.986 175.481 174.900 -0.676 0.000 1.084 313 G CA 0.474 45.279 45.100 -0.493 0.000 0.784 313 G HN 1.585 nan 8.290 nan 0.000 0.540 314 G N -0.566 108.066 108.800 -0.279 0.000 2.176 314 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 314 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 314 G C 0.322 175.099 174.900 -0.205 0.000 1.024 314 G CA -0.105 44.850 45.100 -0.243 0.000 0.755 314 G HN 0.273 nan 8.290 nan 0.000 0.507 315 W N -0.336 120.918 121.300 -0.077 0.000 2.313 315 W HA 0.520 5.180 4.660 0.000 0.000 0.328 315 W C 1.420 177.914 176.519 -0.042 0.000 1.197 315 W CA 0.379 57.684 57.345 -0.066 0.000 1.235 315 W CB 1.251 30.671 29.460 -0.067 0.000 1.158 315 W HN 0.373 nan 8.180 nan 0.000 0.578 316 T N -2.197 112.476 114.554 0.199 0.000 2.958 316 T HA 0.020 4.370 4.350 0.000 0.000 0.256 316 T C 0.091 174.846 174.700 0.093 0.000 0.983 316 T CA -0.070 62.096 62.100 0.110 0.000 0.924 316 T CB 0.206 69.112 68.868 0.063 0.000 1.136 316 T HN 0.285 nan 8.240 nan 0.000 0.506 317 N N 1.540 120.310 118.700 0.115 0.000 2.424 317 N HA 0.266 5.006 4.740 0.000 0.000 0.271 317 N C 1.164 176.689 175.510 0.025 0.000 0.985 317 N CA -0.209 52.880 53.050 0.065 0.000 0.921 317 N CB 2.150 40.678 38.487 0.069 0.000 1.149 317 N HN -0.021 nan 8.380 nan 0.000 0.492 318 V N 3.409 123.319 119.914 -0.006 0.000 2.490 318 V HA -0.205 3.915 4.120 0.000 0.000 0.250 318 V C 2.062 178.111 176.094 -0.074 0.000 1.061 318 V CA 1.274 63.543 62.300 -0.052 0.000 1.064 318 V CB -0.462 31.339 31.823 -0.036 0.000 0.670 318 V HN 0.672 nan 8.190 nan 0.000 0.461 319 N N 0.417 119.094 118.700 -0.038 0.000 2.106 319 N HA -0.048 4.692 4.740 0.000 0.000 0.188 319 N C 1.870 177.357 175.510 -0.038 0.000 1.029 319 N CA 1.622 54.653 53.050 -0.032 0.000 0.848 319 N CB -0.188 38.295 38.487 -0.007 0.000 1.007 319 N HN 0.432 nan 8.380 nan 0.000 0.423 320 I N 0.470 121.030 120.570 -0.017 0.000 2.226 320 I HA -0.177 3.993 4.170 0.000 0.000 0.245 320 I C 2.376 178.414 176.117 -0.132 0.000 1.100 320 I CA 0.742 62.050 61.300 0.014 0.000 1.374 320 I CB -0.277 37.797 38.000 0.123 0.000 1.057 320 I HN -0.052 nan 8.210 nan 0.000 0.413 321 V N 1.020 120.705 119.914 -0.382 0.000 2.427 321 V HA -0.228 3.892 4.120 0.000 0.000 0.248 321 V C 2.408 178.239 176.094 -0.439 0.000 1.051 321 V CA 1.539 63.310 62.300 -0.882 0.000 1.048 321 V CB -0.089 31.093 31.823 -1.069 0.000 0.666 321 V HN 0.292 nan 8.190 nan 0.000 0.456 322 M N -0.084 119.371 119.600 -0.242 0.000 2.254 322 M HA -0.106 4.374 4.480 0.000 0.000 0.265 322 M C 2.113 178.358 176.300 -0.091 0.000 1.066 322 M CA 1.617 56.825 55.300 -0.153 0.000 1.123 322 M CB -1.550 30.984 32.600 -0.109 0.000 1.388 322 M HN 0.545 nan 8.290 nan 0.000 0.425 323 N N 0.222 118.893 118.700 -0.049 0.000 2.270 323 N HA -0.155 4.585 4.740 0.000 0.000 0.181 323 N C 1.706 177.240 175.510 0.040 0.000 1.016 323 N CA 0.840 53.891 53.050 0.001 0.000 0.870 323 N CB 0.027 38.535 38.487 0.035 0.000 0.979 323 N HN 0.166 nan 8.380 nan 0.000 0.431 324 F N 1.898 121.782 119.950 -0.110 0.000 2.186 324 F HA 0.081 4.608 4.527 0.000 0.000 0.299 324 F C 1.614 177.365 175.800 -0.083 0.000 1.090 324 F CA 0.943 58.910 58.000 -0.055 0.000 1.307 324 F CB -0.042 38.943 39.000 -0.024 0.000 1.019 324 F HN -0.013 nan 8.300 nan 0.000 0.489 325 I N 2.141 122.633 120.570 -0.129 0.000 3.826 325 I HA 0.040 4.210 4.170 0.000 0.000 0.319 325 I C 1.540 177.566 176.117 -0.152 0.000 1.394 325 I CA 0.069 61.255 61.300 -0.190 0.000 1.197 325 I CB -0.664 37.252 38.000 -0.139 0.000 1.096 325 I HN 0.197 nan 8.210 nan 0.000 0.409 326 R N 0.223 120.638 120.500 -0.142 0.000 2.328 326 R HA -0.017 4.323 4.340 0.000 0.000 0.207 326 R C 0.248 176.487 176.300 -0.102 0.000 1.056 326 R CA 0.825 56.864 56.100 -0.101 0.000 1.016 326 R CB -0.282 29.971 30.300 -0.079 0.000 0.872 326 R HN 0.282 nan 8.270 nan 0.000 0.471 327 N N 1.518 120.139 118.700 -0.132 0.000 2.467 327 N HA 0.066 4.806 4.740 0.000 0.000 0.278 327 N C -0.591 174.864 175.510 -0.091 0.000 1.306 327 N CA -0.480 52.505 53.050 -0.108 0.000 0.905 327 N CB 0.708 39.121 38.487 -0.123 0.000 1.236 327 N HN 0.106 nan 8.380 nan 0.000 0.509 328 L N 2.608 123.782 121.223 -0.081 0.000 2.667 328 L HA -0.076 4.264 4.340 0.000 0.000 0.278 328 L C 0.358 177.203 176.870 -0.042 0.000 1.217 328 L CA 0.643 55.448 54.840 -0.059 0.000 0.935 328 L CB 0.254 42.283 42.059 -0.050 0.000 1.193 328 L HN 0.181 nan 8.230 nan 0.000 0.493 329 D N 1.551 121.932 120.400 -0.030 0.000 2.559 329 D HA 0.211 4.851 4.640 0.000 0.000 0.234 329 D C -0.175 176.120 176.300 -0.007 0.000 1.226 329 D CA 0.208 54.197 54.000 -0.019 0.000 0.830 329 D CB -0.085 40.706 40.800 -0.015 0.000 1.028 329 D HN 0.507 nan 8.370 nan 0.000 0.492 330 S N -1.334 114.362 115.700 -0.008 0.000 2.579 330 S HA 0.521 4.991 4.470 0.000 0.000 0.272 330 S C -0.912 173.684 174.600 -0.006 0.000 1.141 330 S CA -1.006 57.192 58.200 -0.002 0.000 0.843 330 S CB 2.374 65.576 63.200 0.004 0.000 1.122 330 S HN -0.071 nan 8.310 nan 0.000 0.468 331 E N 1.121 121.318 120.200 -0.004 0.000 2.223 331 E HA 0.382 4.732 4.350 0.000 0.000 0.282 331 E C 1.119 177.716 176.600 -0.005 0.000 1.046 331 E CA -0.054 56.343 56.400 -0.006 0.000 0.857 331 E CB 0.995 30.693 29.700 -0.005 0.000 1.055 331 E HN 0.757 nan 8.360 nan 0.000 0.409 332 T N 1.355 115.905 114.554 -0.007 0.000 3.081 332 T HA 0.149 4.499 4.350 0.000 0.000 0.255 332 T C 1.359 176.057 174.700 -0.004 0.000 1.113 332 T CA 0.138 62.235 62.100 -0.005 0.000 1.082 332 T CB -0.377 68.486 68.868 -0.007 0.000 0.939 332 T HN 0.735 nan 8.240 nan 0.000 0.506 333 G N 1.485 110.282 108.800 -0.005 0.000 2.412 333 G HA2 -0.124 3.836 3.960 0.000 0.000 0.297 333 G HA3 -0.124 3.836 3.960 0.000 0.000 0.297 333 G C 1.018 175.915 174.900 -0.004 0.000 0.965 333 G CA 0.306 45.404 45.100 -0.005 0.000 1.134 333 G HN 0.963 nan 8.290 nan 0.000 0.511 334 A N 0.047 122.863 122.820 -0.006 0.000 1.908 334 A HA -0.013 4.307 4.320 0.000 0.000 0.218 334 A C 2.513 180.094 177.584 -0.005 0.000 1.181 334 A CA 2.192 54.226 52.037 -0.006 0.000 0.627 334 A CB -0.237 18.759 19.000 -0.007 0.000 0.818 334 A HN 0.526 nan 8.150 nan 0.000 0.445 335 M N -0.652 118.944 119.600 -0.005 0.000 2.175 335 M HA -0.055 4.425 4.480 0.000 0.000 0.264 335 M C 2.216 178.514 176.300 -0.004 0.000 1.063 335 M CA 1.062 56.359 55.300 -0.005 0.000 1.119 335 M CB -1.335 31.262 32.600 -0.005 0.000 1.377 335 M HN 0.233 nan 8.290 nan 0.000 0.415 336 V N 0.590 120.502 119.914 -0.003 0.000 2.295 336 V HA -0.280 3.840 4.120 0.000 0.000 0.246 336 V C 2.514 178.607 176.094 -0.002 0.000 1.049 336 V CA 1.695 63.994 62.300 -0.002 0.000 1.024 336 V CB -0.626 31.196 31.823 -0.002 0.000 0.648 336 V HN 0.449 nan 8.190 nan 0.000 0.447 337 R N -0.401 120.098 120.500 -0.002 0.000 2.081 337 R HA -0.122 4.218 4.340 0.000 0.000 0.235 337 R C 2.331 178.630 176.300 -0.001 0.000 1.131 337 R CA 1.442 57.542 56.100 -0.001 0.000 0.960 337 R CB -0.541 29.758 30.300 -0.001 0.000 0.856 337 R HN 0.399 nan 8.270 nan 0.000 0.436 338 L N 0.762 121.984 121.223 -0.002 0.000 2.017 338 L HA -0.205 4.135 4.340 0.000 0.000 0.208 338 L C 2.490 179.359 176.870 -0.002 0.000 1.073 338 L CA 1.357 56.196 54.840 -0.002 0.000 0.745 338 L CB -0.381 41.677 42.059 -0.003 0.000 0.894 338 L HN 0.220 nan 8.230 nan 0.000 0.432 339 L N -0.622 120.600 121.223 -0.002 0.000 2.083 339 L HA -0.210 4.130 4.340 0.000 0.000 0.209 339 L C 2.060 178.929 176.870 -0.001 0.000 1.083 339 L CA 1.265 56.104 54.840 -0.002 0.000 0.752 339 L CB -0.298 41.760 42.059 -0.002 0.000 0.899 339 L HN 0.285 nan 8.230 nan 0.000 0.433 340 E N -0.447 119.753 120.200 -0.001 0.000 2.489 340 E HA -0.025 4.325 4.350 0.000 0.000 0.193 340 E C -0.708 175.892 176.600 -0.000 0.000 1.057 340 E CA -0.040 56.359 56.400 -0.001 0.000 0.866 340 E CB 0.108 29.808 29.700 -0.000 0.000 0.916 340 E HN 0.370 nan 8.360 nan 0.000 0.500 341 D N 0.256 120.656 120.400 -0.000 0.000 3.082 341 D HA -0.190 4.450 4.640 0.000 0.000 0.234 341 D C 0.848 177.148 176.300 0.000 0.000 1.159 341 D CA 0.658 54.657 54.000 -0.000 0.000 0.875 341 D CB -1.055 39.745 40.800 -0.000 0.000 0.946 341 D HN 0.420 nan 8.370 nan 0.000 0.411 342 G N 0.961 109.761 108.800 0.000 0.000 4.430 342 G HA2 -0.387 3.573 3.960 0.000 0.000 0.332 342 G HA3 -0.387 3.573 3.960 0.000 0.000 0.332 342 G C 0.288 175.188 174.900 0.001 0.000 1.338 342 G CA 1.001 46.102 45.100 0.001 0.000 1.024 342 G HN 0.975 nan 8.290 nan 0.000 0.750 343 D N 0.000 120.401 120.400 0.001 0.000 6.856 343 D HA 0.000 4.640 4.640 0.000 0.000 0.175 343 D CA 0.000 54.001 54.000 0.001 0.000 0.868 343 D CB 0.000 40.801 40.800 0.001 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683