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 3lib_1_C DATA FIRST_RESID 39 DATA SEQUENCE EKLAYQQSVE MASNYANQFD ADMKANLAIA RTISTTMESY ETADRDEALL DATA SEQUENCE ILENLLRDNP HLLGTYVAFE PDAFDGKDAE YTNSPAHDGT GRFVPYWNKM DATA SEQUENCE NGTASVAPLL HYDSSDYYQL PKATEKDVLT EPYFYEGVFM VSYVSPIMKE DATA SEQUENCE GEFAGIGGVD VSLEYVDEVV SKVRTFDTGY AFMVSNSGVI LSHPTHKDWI DATA SEQUENCE GKKDLYDFGG EELEKASRDI KNGIGGHLET ADPTTGKTVI LFYEPVETGD DATA SEQUENCE FAFVLVVPKE EMLAGVAD 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.604 176.600 0.007 0.000 1.382 39 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 39 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 40 K N 0.037 120.438 120.400 0.002 0.000 3.553 40 K HA -0.186 4.133 4.320 -0.002 0.000 0.303 40 K C 1.031 177.626 176.600 -0.009 0.000 1.327 40 K CA 1.067 57.314 56.287 -0.066 0.000 0.983 40 K CB -1.336 31.088 32.500 -0.127 0.000 1.275 40 K HN 0.185 nan 8.250 nan 0.000 0.453 41 L N -0.658 120.596 121.223 0.053 0.000 2.513 41 L HA 0.205 4.544 4.340 -0.002 0.000 0.222 41 L C 2.287 179.239 176.870 0.136 0.000 1.096 41 L CA 0.754 55.643 54.840 0.082 0.000 0.857 41 L CB 0.005 42.095 42.059 0.051 0.000 1.026 41 L HN 0.329 nan 8.230 nan 0.000 0.469 42 A N -0.168 122.749 122.820 0.162 0.000 1.997 42 A HA -0.287 4.032 4.320 -0.002 0.000 0.221 42 A C 1.990 179.712 177.584 0.229 0.000 1.172 42 A CA 1.814 53.967 52.037 0.194 0.000 0.645 42 A CB -0.725 18.410 19.000 0.225 0.000 0.813 42 A HN 0.356 nan 8.150 nan 0.000 0.454 43 Y N -0.679 119.653 120.300 0.052 0.000 2.049 43 Y HA -0.246 4.302 4.550 -0.002 0.000 0.277 43 Y C 2.739 178.685 175.900 0.076 0.000 1.143 43 Y CA 1.893 60.046 58.100 0.089 0.000 1.115 43 Y CB -1.063 37.398 38.460 0.002 0.000 0.975 43 Y HN 0.401 nan 8.280 nan 0.000 0.487 44 Q N -0.583 119.345 119.800 0.212 0.000 2.173 44 Q HA -0.274 4.065 4.340 -0.002 0.000 0.208 44 Q C 2.371 178.396 176.000 0.041 0.000 0.989 44 Q CA 1.885 57.758 55.803 0.116 0.000 0.872 44 Q CB -0.165 28.623 28.738 0.083 0.000 0.909 44 Q HN 0.408 nan 8.270 nan 0.000 0.420 45 Q N -0.590 119.221 119.800 0.018 0.000 2.079 45 Q HA -0.115 4.224 4.340 -0.002 0.000 0.200 45 Q C 2.172 178.105 176.000 -0.112 0.000 0.974 45 Q CA 1.400 57.186 55.803 -0.028 0.000 0.840 45 Q CB -0.022 28.716 28.738 0.000 0.000 0.898 45 Q HN 0.321 nan 8.270 nan 0.000 0.430 46 S N 0.023 115.582 115.700 -0.235 0.000 2.353 46 S HA -0.144 4.325 4.470 -0.002 0.000 0.222 46 S C 2.127 176.473 174.600 -0.424 0.000 1.035 46 S CA 1.398 59.241 58.200 -0.594 0.000 1.025 46 S CB -0.420 61.861 63.200 -1.532 0.000 0.902 46 S HN 0.200 nan 8.310 nan 0.000 0.440 47 V N 1.671 121.509 119.914 -0.126 0.000 2.250 47 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 47 V C 2.528 178.624 176.094 0.003 0.000 1.060 47 V CA 2.383 64.746 62.300 0.104 0.000 1.030 47 V CB -0.781 31.143 31.823 0.168 0.000 0.643 47 V HN 0.438 nan 8.190 nan 0.000 0.445 48 E N -0.346 119.834 120.200 -0.034 0.000 2.085 48 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 48 E C 2.119 178.654 176.600 -0.108 0.000 0.994 48 E CA 1.913 58.280 56.400 -0.055 0.000 0.801 48 E CB -0.313 29.356 29.700 -0.052 0.000 0.743 48 E HN 0.564 nan 8.360 nan 0.000 0.453 49 M N -0.294 119.215 119.600 -0.152 0.000 2.084 49 M HA -0.197 4.282 4.480 -0.002 0.000 0.259 49 M C 2.383 178.572 176.300 -0.185 0.000 1.072 49 M CA 1.837 56.993 55.300 -0.240 0.000 1.107 49 M CB -0.553 31.920 32.600 -0.212 0.000 1.299 49 M HN 0.244 nan 8.290 nan 0.000 0.413 50 A N -0.540 122.266 122.820 -0.024 0.000 1.971 50 A HA -0.264 4.055 4.320 -0.002 0.000 0.222 50 A C 2.256 179.882 177.584 0.070 0.000 1.182 50 A CA 2.587 54.728 52.037 0.174 0.000 0.649 50 A CB -1.133 18.003 19.000 0.228 0.000 0.818 50 A HN 0.542 nan 8.150 nan 0.000 0.458 51 S N -0.545 115.154 115.700 -0.001 0.000 2.368 51 S HA -0.174 4.295 4.470 -0.002 0.000 0.224 51 S C 2.126 176.685 174.600 -0.067 0.000 1.029 51 S CA 1.357 59.550 58.200 -0.012 0.000 0.988 51 S CB -0.520 62.672 63.200 -0.013 0.000 0.838 51 S HN 0.698 nan 8.310 nan 0.000 0.462 52 N N 0.423 119.034 118.700 -0.149 0.000 2.043 52 N HA -0.119 4.620 4.740 -0.002 0.000 0.193 52 N C 1.632 177.036 175.510 -0.176 0.000 1.037 52 N CA 1.925 54.860 53.050 -0.191 0.000 0.851 52 N CB -0.703 37.602 38.487 -0.304 0.000 1.027 52 N HN 0.651 nan 8.380 nan 0.000 0.422 53 Y N 0.942 121.078 120.300 -0.273 0.000 2.097 53 Y HA -0.217 4.333 4.550 -0.001 0.000 0.282 53 Y C 2.584 178.256 175.900 -0.379 0.000 1.152 53 Y CA 0.971 58.783 58.100 -0.481 0.000 1.136 53 Y CB -0.371 37.383 38.460 -1.178 0.000 0.975 53 Y HN 0.145 nan 8.280 nan 0.000 0.498 54 A N 0.965 123.661 122.820 -0.207 0.000 1.896 54 A HA -0.353 3.966 4.320 -0.002 0.000 0.220 54 A C 1.764 179.416 177.584 0.113 0.000 1.206 54 A CA 2.645 54.717 52.037 0.058 0.000 0.647 54 A CB -1.257 17.814 19.000 0.119 0.000 0.828 54 A HN 0.652 nan 8.150 nan 0.000 0.455 55 N N -0.826 117.899 118.700 0.043 0.000 2.381 55 N HA -0.115 4.624 4.740 -0.002 0.000 0.182 55 N C 1.966 177.487 175.510 0.019 0.000 1.025 55 N CA 1.205 54.275 53.050 0.034 0.000 0.888 55 N CB -0.133 38.354 38.487 -0.001 0.000 0.965 55 N HN 0.680 nan 8.380 nan 0.000 0.438 56 Q N -0.170 119.626 119.800 -0.007 0.000 2.020 56 Q HA -0.025 4.314 4.340 -0.002 0.000 0.198 56 Q C 1.255 177.136 176.000 -0.198 0.000 0.974 56 Q CA 1.095 56.821 55.803 -0.128 0.000 0.829 56 Q CB -0.105 28.516 28.738 -0.195 0.000 0.894 56 Q HN 0.398 nan 8.270 nan 0.000 0.433 57 F N 1.125 121.073 119.950 -0.003 0.000 2.269 57 F HA -0.193 4.333 4.527 -0.002 0.000 0.301 57 F C 1.916 177.752 175.800 0.061 0.000 1.082 57 F CA 1.088 59.116 58.000 0.047 0.000 1.360 57 F CB -0.269 38.790 39.000 0.098 0.000 1.041 57 F HN 0.131 nan 8.300 nan 0.000 0.512 58 D N 0.406 120.913 120.400 0.180 0.000 2.097 58 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 58 D C 2.295 178.643 176.300 0.079 0.000 0.989 58 D CA 1.354 55.428 54.000 0.123 0.000 0.827 58 D CB -0.341 40.513 40.800 0.090 0.000 0.966 58 D HN 0.109 nan 8.370 nan 0.000 0.456 59 A N 0.279 123.121 122.820 0.036 0.000 2.093 59 A HA -0.214 4.105 4.320 -0.002 0.000 0.222 59 A C 1.810 179.406 177.584 0.020 0.000 1.162 59 A CA 1.929 53.974 52.037 0.013 0.000 0.655 59 A CB -0.434 18.555 19.000 -0.017 0.000 0.805 59 A HN 0.291 nan 8.150 nan 0.000 0.461 60 D N -0.411 120.013 120.400 0.041 0.000 2.202 60 D HA -0.046 4.593 4.640 -0.002 0.000 0.214 60 D C 2.172 178.522 176.300 0.083 0.000 0.967 60 D CA 1.440 55.477 54.000 0.061 0.000 0.871 60 D CB -0.332 40.523 40.800 0.092 0.000 1.020 60 D HN 0.525 nan 8.370 nan 0.000 0.474 61 M N 0.744 120.436 119.600 0.154 0.000 2.279 61 M HA -0.084 4.395 4.480 -0.002 0.000 0.264 61 M C 2.154 178.584 176.300 0.218 0.000 1.062 61 M CA 1.069 56.523 55.300 0.257 0.000 1.099 61 M CB -0.416 32.328 32.600 0.240 0.000 1.394 61 M HN -0.118 nan 8.290 nan 0.000 0.426 62 K N 1.169 121.637 120.400 0.114 0.000 2.001 62 K HA -0.043 4.276 4.320 -0.002 0.000 0.208 62 K C 2.215 178.833 176.600 0.030 0.000 1.048 62 K CA 1.342 57.675 56.287 0.078 0.000 0.932 62 K CB -0.126 32.404 32.500 0.049 0.000 0.715 62 K HN 0.252 nan 8.250 nan 0.000 0.437 63 A N 1.860 124.681 122.820 0.002 0.000 1.917 63 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 63 A C 1.791 179.323 177.584 -0.085 0.000 1.182 63 A CA 2.000 54.019 52.037 -0.030 0.000 0.633 63 A CB -0.842 18.143 19.000 -0.025 0.000 0.819 63 A HN 0.395 nan 8.150 nan 0.000 0.448 64 N N 0.269 118.866 118.700 -0.172 0.000 2.007 64 N HA -0.177 4.562 4.740 -0.002 0.000 0.197 64 N C 1.745 177.082 175.510 -0.287 0.000 1.050 64 N CA 1.546 54.357 53.050 -0.398 0.000 0.856 64 N CB -0.769 37.126 38.487 -0.988 0.000 1.050 64 N HN 0.446 nan 8.380 nan 0.000 0.423 65 L N 1.099 122.280 121.223 -0.070 0.000 2.129 65 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 65 L C 1.960 178.854 176.870 0.039 0.000 1.087 65 L CA 1.751 56.690 54.840 0.166 0.000 0.757 65 L CB -0.903 41.325 42.059 0.280 0.000 0.896 65 L HN 0.119 nan 8.230 nan 0.000 0.434 66 A N 0.101 122.921 122.820 -0.000 0.000 1.978 66 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 66 A C 2.135 179.697 177.584 -0.035 0.000 1.170 66 A CA 1.796 53.825 52.037 -0.013 0.000 0.636 66 A CB -0.492 18.498 19.000 -0.017 0.000 0.810 66 A HN 0.547 nan 8.150 nan 0.000 0.448 67 I N -0.640 119.891 120.570 -0.066 0.000 2.277 67 I HA -0.165 4.004 4.170 -0.002 0.000 0.243 67 I C 2.976 179.046 176.117 -0.078 0.000 1.094 67 I CA 0.812 62.064 61.300 -0.079 0.000 1.393 67 I CB -0.447 37.488 38.000 -0.108 0.000 1.078 67 I HN 0.316 nan 8.210 nan 0.000 0.417 68 A N 1.330 124.105 122.820 -0.076 0.000 1.884 68 A HA -0.272 4.047 4.320 -0.002 0.000 0.219 68 A C 2.403 179.964 177.584 -0.039 0.000 1.197 68 A CA 1.944 53.941 52.037 -0.066 0.000 0.637 68 A CB -0.796 18.200 19.000 -0.005 0.000 0.827 68 A HN 0.317 nan 8.150 nan 0.000 0.450 69 R N -1.129 119.364 120.500 -0.011 0.000 2.113 69 R HA -0.152 4.187 4.340 -0.002 0.000 0.244 69 R C 2.277 178.567 176.300 -0.017 0.000 1.142 69 R CA 2.050 58.147 56.100 -0.006 0.000 0.953 69 R CB -1.063 29.239 30.300 0.004 0.000 0.860 69 R HN 0.607 nan 8.270 nan 0.000 0.438 70 T N 1.252 115.789 114.554 -0.028 0.000 2.821 70 T HA -0.042 4.307 4.350 -0.002 0.000 0.267 70 T C 1.976 176.656 174.700 -0.035 0.000 1.046 70 T CA 1.003 63.085 62.100 -0.029 0.000 1.139 70 T CB -0.151 68.695 68.868 -0.036 0.000 0.871 70 T HN 0.144 nan 8.240 nan 0.000 0.454 71 I N 1.183 121.722 120.570 -0.051 0.000 2.091 71 I HA -0.240 3.929 4.170 -0.002 0.000 0.239 71 I C 2.777 178.879 176.117 -0.025 0.000 1.061 71 I CA 1.094 62.362 61.300 -0.053 0.000 1.317 71 I CB -0.541 37.408 38.000 -0.085 0.000 1.031 71 I HN 0.176 nan 8.210 nan 0.000 0.401 72 S N 0.287 115.969 115.700 -0.030 0.000 2.380 72 S HA -0.259 4.210 4.470 -0.002 0.000 0.229 72 S C 2.005 176.610 174.600 0.007 0.000 1.050 72 S CA 2.380 60.568 58.200 -0.021 0.000 1.100 72 S CB -0.583 62.600 63.200 -0.029 0.000 0.984 72 S HN 0.504 nan 8.310 nan 0.000 0.434 73 T N 1.487 116.044 114.554 0.005 0.000 2.881 73 T HA -0.077 4.272 4.350 -0.002 0.000 0.270 73 T C 1.918 176.637 174.700 0.032 0.000 1.068 73 T CA 1.601 63.712 62.100 0.017 0.000 1.131 73 T CB -0.570 68.304 68.868 0.010 0.000 0.871 73 T HN 0.468 nan 8.240 nan 0.000 0.479 74 T N 2.406 116.973 114.554 0.021 0.000 2.732 74 T HA -0.004 4.345 4.350 -0.002 0.000 0.261 74 T C 2.078 176.832 174.700 0.089 0.000 1.040 74 T CA 0.796 62.909 62.100 0.023 0.000 1.145 74 T CB -0.260 68.587 68.868 -0.035 0.000 0.866 74 T HN 0.144 nan 8.240 nan 0.000 0.427 75 M N 1.707 121.383 119.600 0.126 0.000 2.089 75 M HA -0.150 4.329 4.480 -0.002 0.000 0.257 75 M C 2.140 178.595 176.300 0.259 0.000 1.071 75 M CA 1.606 57.079 55.300 0.288 0.000 1.096 75 M CB -1.354 31.458 32.600 0.354 0.000 1.330 75 M HN 0.397 nan 8.290 nan 0.000 0.403 76 E N -0.823 119.463 120.200 0.144 0.000 2.209 76 E HA -0.125 4.224 4.350 -0.002 0.000 0.196 76 E C 1.611 178.274 176.600 0.106 0.000 0.993 76 E CA 1.319 57.781 56.400 0.103 0.000 0.819 76 E CB -0.148 29.584 29.700 0.053 0.000 0.745 76 E HN 0.385 nan 8.360 nan 0.000 0.477 77 S N -0.204 115.568 115.700 0.120 0.000 2.577 77 S HA 0.008 4.477 4.470 -0.002 0.000 0.219 77 S C -0.259 174.445 174.600 0.173 0.000 0.962 77 S CA -0.330 57.937 58.200 0.110 0.000 0.921 77 S CB 0.112 63.360 63.200 0.080 0.000 0.789 77 S HN 0.231 nan 8.310 nan 0.000 0.497 78 Y N 2.991 123.311 120.300 0.034 0.000 2.802 78 Y HA 0.399 4.948 4.550 -0.002 0.000 0.330 78 Y C 1.087 176.967 175.900 -0.033 0.000 1.193 78 Y CA -1.632 56.482 58.100 0.024 0.000 1.427 78 Y CB -0.418 38.086 38.460 0.074 0.000 1.357 78 Y HN 0.042 nan 8.280 nan 0.000 0.501 79 E N 1.608 121.755 120.200 -0.088 0.000 2.012 79 E HA -0.183 4.166 4.350 -0.002 0.000 0.197 79 E C 1.876 178.218 176.600 -0.430 0.000 1.007 79 E CA 2.622 58.895 56.400 -0.211 0.000 0.816 79 E CB -0.103 29.537 29.700 -0.101 0.000 0.762 79 E HN 0.684 nan 8.360 nan 0.000 0.451 80 T N 0.683 114.975 114.554 -0.436 0.000 2.812 80 T HA -0.333 4.016 4.350 -0.002 0.000 0.261 80 T C 1.046 175.310 174.700 -0.727 0.000 1.031 80 T CA 1.663 63.464 62.100 -0.498 0.000 1.158 80 T CB -0.925 67.732 68.868 -0.351 0.000 0.836 80 T HN 0.582 nan 8.240 nan 0.000 0.488 81 A N 1.647 123.679 122.820 -1.313 0.000 2.462 81 A HA -0.203 4.116 4.320 -0.002 0.000 0.294 81 A C 0.383 177.752 177.584 -0.357 0.000 1.461 81 A CA 0.896 52.249 52.037 -1.141 0.000 0.765 81 A CB -1.586 16.755 19.000 -1.098 0.000 1.071 81 A HN 0.608 nan 8.150 nan 0.000 0.401 82 D N -0.113 120.283 120.400 -0.007 0.000 2.396 82 D HA 0.266 4.905 4.640 -0.002 0.000 0.225 82 D C 1.550 178.033 176.300 0.305 0.000 1.121 82 D CA -0.594 53.527 54.000 0.201 0.000 0.853 82 D CB 0.367 41.266 40.800 0.165 0.000 1.043 82 D HN 0.513 nan 8.370 nan 0.000 0.500 83 R N 2.652 123.151 120.500 -0.003 0.000 2.185 83 R HA -0.171 4.168 4.340 -0.002 0.000 0.247 83 R C 0.727 176.960 176.300 -0.113 0.000 1.159 83 R CA 0.979 56.729 56.100 -0.582 0.000 0.988 83 R CB 0.096 29.653 30.300 -1.238 0.000 0.871 83 R HN 0.443 nan 8.270 nan 0.000 0.458 84 D N 0.570 120.985 120.400 0.025 0.000 2.103 84 D HA -0.111 4.528 4.640 -0.002 0.000 0.199 84 D C 1.782 178.176 176.300 0.156 0.000 0.978 84 D CA 0.946 55.003 54.000 0.096 0.000 0.829 84 D CB -0.105 40.749 40.800 0.090 0.000 0.981 84 D HN 0.266 nan 8.370 nan 0.000 0.464 85 E N 0.544 120.857 120.200 0.189 0.000 2.038 85 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 85 E C 1.973 178.680 176.600 0.177 0.000 1.000 85 E CA 1.258 57.769 56.400 0.186 0.000 0.803 85 E CB -0.068 29.790 29.700 0.263 0.000 0.750 85 E HN 0.161 nan 8.360 nan 0.000 0.448 86 A N 0.958 123.957 122.820 0.297 0.000 1.883 86 A HA -0.307 4.012 4.320 -0.002 0.000 0.222 86 A C 2.213 179.953 177.584 0.260 0.000 1.339 86 A CA 2.286 54.515 52.037 0.321 0.000 0.692 86 A CB -1.329 18.054 19.000 0.638 0.000 0.845 86 A HN 0.352 nan 8.150 nan 0.000 0.467 87 L N -0.985 120.442 121.223 0.340 0.000 2.129 87 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 87 L C 2.641 179.694 176.870 0.306 0.000 1.087 87 L CA 1.333 56.422 54.840 0.415 0.000 0.757 87 L CB -0.411 41.900 42.059 0.421 0.000 0.896 87 L HN 0.511 nan 8.230 nan 0.000 0.434 88 L N -0.403 120.916 121.223 0.159 0.000 2.023 88 L HA -0.185 4.154 4.340 -0.002 0.000 0.205 88 L C 2.549 179.373 176.870 -0.076 0.000 1.073 88 L CA 1.379 56.234 54.840 0.025 0.000 0.745 88 L CB -0.177 41.904 42.059 0.035 0.000 0.900 88 L HN 0.205 nan 8.230 nan 0.000 0.435 89 I N 0.329 120.877 120.570 -0.036 0.000 2.091 89 I HA -0.440 3.729 4.170 -0.002 0.000 0.240 89 I C 2.568 178.622 176.117 -0.106 0.000 1.046 89 I CA 1.810 63.065 61.300 -0.075 0.000 1.306 89 I CB -0.733 37.224 38.000 -0.071 0.000 1.018 89 I HN 0.330 nan 8.210 nan 0.000 0.404 90 L N -0.051 121.144 121.223 -0.047 0.000 2.079 90 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 90 L C 2.643 179.335 176.870 -0.297 0.000 1.081 90 L CA 1.522 56.331 54.840 -0.051 0.000 0.752 90 L CB -0.765 41.410 42.059 0.193 0.000 0.896 90 L HN 0.393 nan 8.230 nan 0.000 0.433 91 E N 0.976 120.785 120.200 -0.651 0.000 2.028 91 E HA -0.183 4.166 4.350 -0.002 0.000 0.190 91 E C 1.834 178.038 176.600 -0.659 0.000 0.984 91 E CA 1.284 56.908 56.400 -1.293 0.000 0.800 91 E CB -0.001 28.619 29.700 -1.801 0.000 0.758 91 E HN 0.576 nan 8.360 nan 0.000 0.448 92 N N 0.242 118.687 118.700 -0.426 0.000 2.348 92 N HA -0.148 4.591 4.740 -0.002 0.000 0.185 92 N C 1.870 177.252 175.510 -0.214 0.000 1.019 92 N CA 0.663 53.550 53.050 -0.272 0.000 0.880 92 N CB 0.026 38.399 38.487 -0.190 0.000 0.965 92 N HN 0.146 nan 8.380 nan 0.000 0.437 93 L N 0.220 121.320 121.223 -0.205 0.000 2.127 93 L HA 0.007 4.346 4.340 -0.002 0.000 0.203 93 L C 2.187 178.965 176.870 -0.152 0.000 1.080 93 L CA 0.444 55.192 54.840 -0.154 0.000 0.768 93 L CB -0.286 41.697 42.059 -0.127 0.000 0.924 93 L HN 0.258 nan 8.230 nan 0.000 0.444 94 L N 0.192 121.313 121.223 -0.170 0.000 2.127 94 L HA -0.255 4.084 4.340 -0.002 0.000 0.211 94 L C 2.804 179.586 176.870 -0.147 0.000 1.089 94 L CA 1.457 56.221 54.840 -0.126 0.000 0.757 94 L CB -0.176 41.827 42.059 -0.095 0.000 0.899 94 L HN 0.305 nan 8.230 nan 0.000 0.434 95 R N -0.243 120.143 120.500 -0.190 0.000 2.062 95 R HA -0.193 4.147 4.340 -0.002 0.000 0.226 95 R C 1.741 177.953 176.300 -0.146 0.000 1.125 95 R CA 1.732 57.730 56.100 -0.170 0.000 0.966 95 R CB -0.148 30.035 30.300 -0.196 0.000 0.861 95 R HN 0.226 nan 8.270 nan 0.000 0.433 96 D N 0.006 120.320 120.400 -0.143 0.000 2.378 96 D HA -0.038 4.601 4.640 -0.002 0.000 0.227 96 D C -0.494 175.726 176.300 -0.133 0.000 1.012 96 D CA 0.611 54.536 54.000 -0.125 0.000 0.905 96 D CB 0.113 40.846 40.800 -0.112 0.000 0.895 96 D HN 0.124 nan 8.370 nan 0.000 0.532 97 N N -0.001 118.610 118.700 -0.148 0.000 2.791 97 N HA 0.121 4.860 4.740 -0.002 0.000 0.265 97 N C -2.186 173.199 175.510 -0.208 0.000 1.580 97 N CA -1.006 51.948 53.050 -0.161 0.000 0.809 97 N CB 1.842 40.255 38.487 -0.124 0.000 1.178 97 N HN 0.008 nan 8.380 nan 0.000 0.499 98 P HA -0.151 nan 4.420 nan 0.000 0.218 98 P C 0.672 177.742 177.300 -0.384 0.000 1.146 98 P CA 1.559 64.444 63.100 -0.360 0.000 0.820 98 P CB 0.220 31.603 31.700 -0.529 0.000 0.778 99 H N -2.408 116.518 119.070 -0.240 0.000 2.544 99 H HA 0.154 4.710 4.556 -0.002 0.000 0.269 99 H C 0.849 175.937 175.328 -0.400 0.000 0.970 99 H CA -0.483 55.275 56.048 -0.483 0.000 1.219 99 H CB -0.176 29.253 29.762 -0.555 0.000 1.421 99 H HN 0.083 nan 8.280 nan 0.000 0.555 100 L N 1.427 122.569 121.223 -0.136 0.000 2.417 100 L HA -0.012 4.327 4.340 -0.002 0.000 0.268 100 L C 1.219 178.071 176.870 -0.030 0.000 1.158 100 L CA -0.065 54.735 54.840 -0.068 0.000 0.819 100 L CB 1.304 43.330 42.059 -0.055 0.000 1.112 100 L HN 0.326 nan 8.230 nan 0.000 0.458 101 L N 1.496 122.744 121.223 0.042 0.000 2.446 101 L HA 0.298 4.637 4.340 -0.002 0.000 0.219 101 L C 0.512 177.428 176.870 0.077 0.000 1.116 101 L CA 0.834 55.714 54.840 0.067 0.000 0.844 101 L CB 0.195 42.325 42.059 0.119 0.000 0.970 101 L HN 0.808 nan 8.230 nan 0.000 0.457 102 G N -0.728 108.155 108.800 0.138 0.000 2.519 102 G HA2 0.384 4.343 3.960 -0.002 0.000 0.292 102 G HA3 0.384 4.343 3.960 -0.002 0.000 0.292 102 G C -1.156 173.932 174.900 0.313 0.000 1.507 102 G CA 0.170 45.391 45.100 0.200 0.000 0.806 102 G HN 0.104 nan 8.290 nan 0.000 0.523 103 T N -1.870 112.891 114.554 0.346 0.000 2.887 103 T HA 0.914 5.263 4.350 -0.002 0.000 0.292 103 T C -0.727 174.231 174.700 0.431 0.000 1.087 103 T CA -0.710 61.519 62.100 0.214 0.000 1.009 103 T CB 2.090 70.990 68.868 0.052 0.000 1.203 103 T HN 1.897 nan 8.240 nan 0.000 0.518 104 Y N -2.468 117.917 120.300 0.143 0.000 2.741 104 Y HA 0.788 5.337 4.550 -0.002 0.000 0.339 104 Y C -1.885 174.016 175.900 0.002 0.000 1.226 104 Y CA -1.534 56.626 58.100 0.099 0.000 1.072 104 Y CB 0.684 39.184 38.460 0.066 0.000 1.331 104 Y HN 0.660 nan 8.280 nan 0.000 0.453 105 V N 0.811 120.787 119.914 0.104 0.000 3.012 105 V HA 0.927 5.046 4.120 -0.002 0.000 0.307 105 V C -1.221 174.873 176.094 -0.001 0.000 1.166 105 V CA -0.284 62.009 62.300 -0.012 0.000 0.974 105 V CB 1.975 33.697 31.823 -0.168 0.000 1.040 105 V HN 1.348 nan 8.190 nan 0.000 0.428 106 A N 4.001 126.870 122.820 0.082 0.000 2.427 106 A HA 0.923 5.242 4.320 -0.002 0.000 0.298 106 A C -1.680 175.990 177.584 0.142 0.000 1.036 106 A CA -0.296 51.791 52.037 0.082 0.000 0.701 106 A CB 1.227 20.294 19.000 0.112 0.000 1.250 106 A HN 0.543 nan 8.150 nan 0.000 0.412 107 F N 0.801 120.705 119.950 -0.078 0.000 2.538 107 F HA 0.492 5.018 4.527 -0.002 0.000 0.325 107 F C 0.775 176.603 175.800 0.047 0.000 1.066 107 F CA -0.654 57.356 58.000 0.017 0.000 0.946 107 F CB 1.394 40.456 39.000 0.102 0.000 1.199 107 F HN 0.527 nan 8.300 nan 0.000 0.473 108 E N 1.904 122.237 120.200 0.222 0.000 2.418 108 E HA 0.090 4.439 4.350 -0.002 0.000 0.261 108 E C -2.337 174.395 176.600 0.220 0.000 1.070 108 E CA -1.512 55.016 56.400 0.214 0.000 0.931 108 E CB 0.088 29.872 29.700 0.141 0.000 0.954 108 E HN 0.144 nan 8.360 nan 0.000 0.439 109 P HA -0.126 nan 4.420 nan 0.000 0.260 109 P C -0.215 177.182 177.300 0.161 0.000 1.172 109 P CA 0.775 63.972 63.100 0.161 0.000 0.760 109 P CB 0.243 32.026 31.700 0.138 0.000 0.773 110 D N 1.777 122.276 120.400 0.165 0.000 3.059 110 D HA -0.280 4.359 4.640 -0.002 0.000 0.222 110 D C 1.096 177.497 176.300 0.169 0.000 1.185 110 D CA 1.373 55.464 54.000 0.152 0.000 0.904 110 D CB -0.843 40.024 40.800 0.111 0.000 1.122 110 D HN 0.482 nan 8.370 nan 0.000 0.410 111 A N -0.556 122.409 122.820 0.242 0.000 2.014 111 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 111 A C 1.854 179.651 177.584 0.354 0.000 1.163 111 A CA 1.227 53.445 52.037 0.302 0.000 0.652 111 A CB -0.366 18.849 19.000 0.358 0.000 0.808 111 A HN 0.361 nan 8.150 nan 0.000 0.449 112 F N 0.964 120.956 119.950 0.070 0.000 2.164 112 F HA 0.005 4.531 4.527 -0.002 0.000 0.287 112 F C 1.459 177.180 175.800 -0.132 0.000 1.086 112 F CA 1.811 59.653 58.000 -0.264 0.000 1.249 112 F CB 0.354 38.997 39.000 -0.594 0.000 1.059 112 F HN 0.381 nan 8.300 nan 0.000 0.490 113 D N -2.416 117.962 120.400 -0.037 0.000 2.453 113 D HA 0.227 4.866 4.640 -0.002 0.000 0.256 113 D C 1.423 177.719 176.300 -0.006 0.000 1.152 113 D CA 0.751 54.679 54.000 -0.121 0.000 0.818 113 D CB 0.199 40.981 40.800 -0.031 0.000 1.259 113 D HN 0.397 nan 8.370 nan 0.000 0.531 114 G N 0.895 109.732 108.800 0.062 0.000 2.175 114 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.244 114 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.244 114 G C 0.610 175.563 174.900 0.088 0.000 0.982 114 G CA 0.305 45.444 45.100 0.066 0.000 0.641 114 G HN 0.404 nan 8.290 nan 0.000 0.527 115 K N 0.307 120.787 120.400 0.134 0.000 2.514 115 K HA 0.229 4.548 4.320 -0.002 0.000 0.207 115 K C 0.753 177.479 176.600 0.210 0.000 1.035 115 K CA -0.119 56.262 56.287 0.157 0.000 1.113 115 K CB 0.444 33.068 32.500 0.207 0.000 0.846 115 K HN 0.070 nan 8.250 nan 0.000 0.491 116 D N 2.016 122.529 120.400 0.189 0.000 2.280 116 D HA -0.211 4.428 4.640 -0.002 0.000 0.206 116 D C 1.804 178.201 176.300 0.162 0.000 0.988 116 D CA 1.110 55.234 54.000 0.206 0.000 0.886 116 D CB 0.100 41.002 40.800 0.170 0.000 0.914 116 D HN 0.344 nan 8.370 nan 0.000 0.473 117 A N 1.222 124.103 122.820 0.102 0.000 1.892 117 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 117 A C 2.073 179.650 177.584 -0.012 0.000 1.188 117 A CA 1.754 53.816 52.037 0.043 0.000 0.631 117 A CB -0.519 18.494 19.000 0.022 0.000 0.822 117 A HN 0.313 nan 8.150 nan 0.000 0.447 118 E N -1.610 118.547 120.200 -0.072 0.000 2.106 118 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 118 E C 1.519 177.886 176.600 -0.388 0.000 0.984 118 E CA 1.427 57.661 56.400 -0.276 0.000 0.806 118 E CB -0.282 29.152 29.700 -0.443 0.000 0.750 118 E HN 0.864 nan 8.360 nan 0.000 0.458 119 Y N 0.691 120.918 120.300 -0.121 0.000 2.482 119 Y HA 0.034 4.583 4.550 -0.001 0.000 0.270 119 Y C 1.413 177.204 175.900 -0.181 0.000 1.152 119 Y CA 0.189 58.127 58.100 -0.270 0.000 1.292 119 Y CB 0.203 38.339 38.460 -0.539 0.000 1.070 119 Y HN -0.151 nan 8.280 nan 0.000 0.528 120 T N 2.530 117.119 114.554 0.058 0.000 2.471 120 T HA -0.242 4.107 4.350 -0.002 0.000 0.209 120 T C 0.587 175.312 174.700 0.042 0.000 1.188 120 T CA 1.456 63.595 62.100 0.065 0.000 3.931 120 T CB -1.329 67.560 68.868 0.034 0.000 0.557 120 T HN 0.650 nan 8.240 nan 0.000 0.199 121 N N 0.461 119.205 118.700 0.072 0.000 3.265 121 N HA -0.124 4.615 4.740 -0.002 0.000 0.213 121 N C -0.803 174.737 175.510 0.051 0.000 1.024 121 N CA 0.855 53.947 53.050 0.070 0.000 1.025 121 N CB -1.245 37.266 38.487 0.040 0.000 1.065 121 N HN 0.713 nan 8.380 nan 0.000 0.520 122 S N -0.879 114.846 115.700 0.042 0.000 2.719 122 S HA 0.365 4.834 4.470 -0.002 0.000 0.272 122 S C -3.021 171.578 174.600 -0.002 0.000 0.964 122 S CA -0.512 57.717 58.200 0.048 0.000 0.944 122 S CB 0.440 63.651 63.200 0.019 0.000 1.199 122 S HN -0.033 nan 8.310 nan 0.000 0.461 123 P HA 0.689 nan 4.420 nan 0.000 0.278 123 P C 0.305 177.743 177.300 0.230 0.000 1.258 123 P CA 1.101 64.254 63.100 0.088 0.000 0.811 123 P CB 0.906 32.628 31.700 0.037 0.000 1.063 124 A N -1.355 121.543 122.820 0.129 0.000 3.661 124 A HA -0.245 4.074 4.320 -0.002 0.000 0.269 124 A C 0.466 178.097 177.584 0.079 0.000 1.056 124 A CA 1.606 53.686 52.037 0.071 0.000 1.159 124 A CB -2.831 16.181 19.000 0.019 0.000 1.105 124 A HN 0.716 nan 8.150 nan 0.000 0.907 125 H N 0.161 119.251 119.070 0.033 0.000 3.047 125 H HA 0.716 5.271 4.556 -0.002 0.000 0.253 125 H C 0.410 175.776 175.328 0.063 0.000 1.587 125 H CA -0.104 55.981 56.048 0.061 0.000 1.652 125 H CB 0.437 30.246 29.762 0.078 0.000 1.618 125 H HN 0.686 nan 8.280 nan 0.000 0.956 126 D N -2.308 118.231 120.400 0.232 0.000 2.665 126 D HA 0.134 4.773 4.640 -0.002 0.000 0.287 126 D C 1.302 177.680 176.300 0.129 0.000 1.266 126 D CA -0.226 53.862 54.000 0.147 0.000 0.830 126 D CB 0.483 41.375 40.800 0.152 0.000 1.356 126 D HN 0.641 nan 8.370 nan 0.000 0.437 127 G N -0.052 108.804 108.800 0.093 0.000 2.803 127 G HA2 -0.431 3.528 3.960 -0.002 0.000 0.227 127 G HA3 -0.431 3.528 3.960 -0.002 0.000 0.227 127 G C 1.319 176.277 174.900 0.098 0.000 1.129 127 G CA 3.262 48.409 45.100 0.078 0.000 0.755 127 G HN 0.867 nan 8.290 nan 0.000 0.634 128 T N -2.684 111.949 114.554 0.132 0.000 3.035 128 T HA 0.359 4.708 4.350 -0.002 0.000 0.259 128 T C 1.999 176.792 174.700 0.154 0.000 1.078 128 T CA 0.984 63.169 62.100 0.140 0.000 1.132 128 T CB -0.172 68.800 68.868 0.174 0.000 0.900 128 T HN 1.732 nan 8.240 nan 0.000 0.480 129 G N 2.105 111.020 108.800 0.192 0.000 2.221 129 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.265 129 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.265 129 G C -0.005 175.054 174.900 0.264 0.000 1.041 129 G CA -0.054 45.199 45.100 0.256 0.000 0.807 129 G HN 0.691 nan 8.290 nan 0.000 0.502 130 R N -0.927 119.690 120.500 0.195 0.000 2.459 130 R HA 0.383 4.722 4.340 -0.002 0.000 0.281 130 R C -0.037 176.324 176.300 0.103 0.000 1.050 130 R CA -0.911 55.273 56.100 0.139 0.000 1.055 130 R CB 0.734 31.062 30.300 0.046 0.000 1.045 130 R HN 0.116 nan 8.270 nan 0.000 0.495 131 F N 4.153 124.008 119.950 -0.157 0.000 2.490 131 F HA 0.070 4.596 4.527 -0.001 0.000 0.357 131 F C 0.382 176.020 175.800 -0.269 0.000 1.166 131 F CA -0.669 57.089 58.000 -0.402 0.000 1.116 131 F CB 0.100 38.682 39.000 -0.697 0.000 1.171 131 F HN 0.210 nan 8.300 nan 0.000 0.576 132 V N 5.831 125.630 119.914 -0.191 0.000 2.886 132 V HA 0.422 4.542 4.120 -0.002 0.000 0.368 132 V C -2.940 173.065 176.094 -0.149 0.000 1.313 132 V CA -1.255 60.904 62.300 -0.235 0.000 1.491 132 V CB 0.413 32.043 31.823 -0.323 0.000 1.345 132 V HN 0.426 nan 8.190 nan 0.000 0.646 133 P HA 0.196 nan 4.420 nan 0.000 0.276 133 P C -1.030 176.358 177.300 0.147 0.000 1.230 133 P CA 0.192 63.273 63.100 -0.032 0.000 0.776 133 P CB 0.762 32.468 31.700 0.011 0.000 0.888 134 Y N 2.689 122.971 120.300 -0.030 0.000 2.836 134 Y HA 0.302 4.851 4.550 -0.002 0.000 0.359 134 Y C -0.413 175.535 175.900 0.079 0.000 1.060 134 Y CA -1.384 56.747 58.100 0.053 0.000 1.161 134 Y CB 0.178 38.641 38.460 0.005 0.000 1.225 134 Y HN 0.338 nan 8.280 nan 0.000 0.621 135 W N 5.178 126.528 121.300 0.085 0.000 2.322 135 W HA 0.071 4.731 4.660 -0.001 0.000 0.328 135 W C -0.303 176.083 176.519 -0.222 0.000 1.395 135 W CA 0.615 57.923 57.345 -0.062 0.000 1.267 135 W CB 0.372 29.829 29.460 -0.006 0.000 1.259 135 W HN 0.630 nan 8.180 nan 0.000 0.560 136 N N 0.893 119.581 118.700 -0.020 0.000 2.516 136 N HA 0.224 4.963 4.740 -0.002 0.000 0.268 136 N C -1.133 174.330 175.510 -0.079 0.000 1.096 136 N CA -1.143 51.783 53.050 -0.207 0.000 0.954 136 N CB 1.262 39.279 38.487 -0.783 0.000 1.676 136 N HN 0.233 nan 8.380 nan 0.000 0.490 137 K N 1.400 121.780 120.400 -0.033 0.000 3.025 137 K HA 0.097 4.416 4.320 -0.002 0.000 0.260 137 K C 0.855 177.441 176.600 -0.022 0.000 1.023 137 K CA 0.033 56.314 56.287 -0.011 0.000 1.194 137 K CB -0.218 32.283 32.500 0.001 0.000 1.094 137 K HN 0.600 nan 8.250 nan 0.000 0.460 138 M N 0.846 120.409 119.600 -0.061 0.000 2.149 138 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 138 M C -0.379 175.907 176.300 -0.023 0.000 1.064 138 M CA 1.679 56.956 55.300 -0.038 0.000 1.102 138 M CB 0.202 32.770 32.600 -0.054 0.000 1.369 138 M HN 0.142 nan 8.290 nan 0.000 0.408 139 N N -0.143 118.542 118.700 -0.026 0.000 3.012 139 N HA 0.371 5.110 4.740 -0.002 0.000 0.270 139 N C 0.430 175.939 175.510 -0.002 0.000 1.469 139 N CA 0.478 53.520 53.050 -0.015 0.000 0.928 139 N CB 0.419 38.892 38.487 -0.023 0.000 1.219 139 N HN 0.364 nan 8.380 nan 0.000 0.492 140 G N 0.002 108.807 108.800 0.008 0.000 2.719 140 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.243 140 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.243 140 G C 0.587 175.494 174.900 0.013 0.000 1.031 140 G CA 1.532 46.640 45.100 0.013 0.000 0.685 140 G HN 0.599 nan 8.290 nan 0.000 0.561 141 T N 0.439 115.000 114.554 0.011 0.000 2.859 141 T HA 0.674 5.023 4.350 -0.002 0.000 0.281 141 T C 0.265 174.990 174.700 0.041 0.000 1.005 141 T CA 0.497 62.611 62.100 0.023 0.000 1.025 141 T CB 1.196 70.076 68.868 0.020 0.000 0.977 141 T HN 1.308 nan 8.240 nan 0.000 0.458 142 A N 3.860 126.729 122.820 0.081 0.000 2.376 142 A HA 0.571 4.890 4.320 -0.002 0.000 0.298 142 A C 0.556 178.294 177.584 0.257 0.000 1.271 142 A CA -0.423 51.715 52.037 0.168 0.000 0.926 142 A CB -0.546 18.553 19.000 0.164 0.000 1.141 142 A HN 0.922 nan 8.150 nan 0.000 0.539 143 S N 1.419 117.190 115.700 0.118 0.000 2.677 143 S HA 0.735 5.204 4.470 -0.002 0.000 0.304 143 S C -0.554 173.782 174.600 -0.439 0.000 1.108 143 S CA -0.755 57.379 58.200 -0.110 0.000 0.944 143 S CB 1.621 64.746 63.200 -0.126 0.000 1.127 143 S HN 1.210 nan 8.310 nan 0.000 0.511 144 V N 0.669 120.047 119.914 -0.893 0.000 2.459 144 V HA 0.849 4.968 4.120 -0.002 0.000 0.295 144 V C -0.083 175.761 176.094 -0.416 0.000 1.029 144 V CA -0.118 61.651 62.300 -0.885 0.000 0.874 144 V CB 0.841 31.717 31.823 -1.579 0.000 0.985 144 V HN 1.409 nan 8.190 nan 0.000 0.438 145 A N 7.593 130.280 122.820 -0.222 0.000 2.485 145 A HA 1.052 5.371 4.320 -0.002 0.000 0.292 145 A C -3.065 174.526 177.584 0.011 0.000 1.147 145 A CA -1.877 50.111 52.037 -0.080 0.000 0.750 145 A CB 2.255 21.235 19.000 -0.033 0.000 1.331 145 A HN 0.661 nan 8.150 nan 0.000 0.419 146 P HA 0.462 nan 4.420 nan 0.000 0.281 146 P C -0.603 176.776 177.300 0.130 0.000 1.249 146 P CA -0.457 62.678 63.100 0.059 0.000 0.810 146 P CB 0.506 32.241 31.700 0.058 0.000 1.008 147 L N 1.636 122.929 121.223 0.117 0.000 2.506 147 L HA 0.075 4.414 4.340 -0.002 0.000 0.281 147 L C 0.380 177.412 176.870 0.270 0.000 1.228 147 L CA 0.399 55.319 54.840 0.133 0.000 0.850 147 L CB -0.285 41.801 42.059 0.046 0.000 1.110 147 L HN 0.189 nan 8.230 nan 0.000 0.496 148 L N 2.767 124.147 121.223 0.261 0.000 2.330 148 L HA 0.434 4.773 4.340 -0.002 0.000 0.271 148 L C 0.111 177.025 176.870 0.074 0.000 1.013 148 L CA -0.892 53.940 54.840 -0.013 0.000 0.816 148 L CB 1.350 43.167 42.059 -0.404 0.000 1.287 148 L HN 0.668 nan 8.230 nan 0.000 0.435 149 H N 0.334 119.377 119.070 -0.045 0.000 3.080 149 H HA -0.217 4.338 4.556 -0.002 0.000 0.254 149 H C 0.770 175.982 175.328 -0.193 0.000 1.179 149 H CA 1.248 57.241 56.048 -0.092 0.000 1.144 149 H CB -2.048 27.788 29.762 0.124 0.000 1.261 149 H HN 0.797 nan 8.280 nan 0.000 0.333 150 Y N -0.547 119.743 120.300 -0.016 0.000 2.639 150 Y HA 0.112 4.661 4.550 -0.002 0.000 0.297 150 Y C 1.489 177.183 175.900 -0.344 0.000 1.151 150 Y CA 0.568 58.467 58.100 -0.335 0.000 1.335 150 Y CB 0.073 38.325 38.460 -0.346 0.000 0.994 150 Y HN 0.007 nan 8.280 nan 0.000 0.548 151 D N 0.169 120.385 120.400 -0.307 0.000 2.328 151 D HA 0.019 4.658 4.640 -0.002 0.000 0.226 151 D C 0.904 177.171 176.300 -0.055 0.000 1.066 151 D CA 1.047 54.984 54.000 -0.105 0.000 0.861 151 D CB 0.186 40.902 40.800 -0.140 0.000 0.912 151 D HN 0.518 nan 8.370 nan 0.000 0.521 152 S N -1.874 113.776 115.700 -0.084 0.000 3.004 152 S HA 0.148 4.617 4.470 -0.002 0.000 0.244 152 S C 0.033 174.573 174.600 -0.100 0.000 0.870 152 S CA -0.547 57.613 58.200 -0.066 0.000 1.267 152 S CB 0.243 63.414 63.200 -0.049 0.000 1.208 152 S HN -0.158 nan 8.310 nan 0.000 0.624 153 S N 1.801 117.385 115.700 -0.194 0.000 2.509 153 S HA 0.430 4.899 4.470 -0.002 0.000 0.297 153 S C 0.367 174.770 174.600 -0.329 0.000 1.118 153 S CA -0.465 57.558 58.200 -0.294 0.000 1.074 153 S CB 1.403 64.332 63.200 -0.452 0.000 1.038 153 S HN 0.294 nan 8.310 nan 0.000 0.498 154 D N 1.758 122.004 120.400 -0.256 0.000 2.160 154 D HA -0.235 4.404 4.640 -0.002 0.000 0.189 154 D C 1.699 177.890 176.300 -0.181 0.000 1.003 154 D CA 2.207 56.098 54.000 -0.181 0.000 0.846 154 D CB -0.576 40.143 40.800 -0.135 0.000 0.949 154 D HN 0.872 nan 8.370 nan 0.000 0.446 155 Y N -1.353 118.816 120.300 -0.219 0.000 2.271 155 Y HA -0.314 4.235 4.550 -0.002 0.000 0.284 155 Y C 2.141 178.077 175.900 0.060 0.000 1.189 155 Y CA 1.423 59.471 58.100 -0.086 0.000 1.229 155 Y CB -0.720 37.652 38.460 -0.147 0.000 0.973 155 Y HN 0.151 nan 8.280 nan 0.000 0.537 156 Y N -0.062 119.904 120.300 -0.556 0.000 2.609 156 Y HA 0.090 4.639 4.550 -0.001 0.000 0.281 156 Y C 2.263 178.070 175.900 -0.155 0.000 1.132 156 Y CA 0.430 58.366 58.100 -0.273 0.000 1.264 156 Y CB -0.084 38.148 38.460 -0.380 0.000 1.325 156 Y HN -0.033 nan 8.280 nan 0.000 0.514 157 Q N 0.748 120.485 119.800 -0.105 0.000 2.016 157 Q HA -0.147 4.192 4.340 -0.002 0.000 0.200 157 Q C 2.340 178.235 176.000 -0.176 0.000 0.978 157 Q CA 1.699 57.439 55.803 -0.105 0.000 0.833 157 Q CB -0.704 27.986 28.738 -0.079 0.000 0.895 157 Q HN 0.508 nan 8.270 nan 0.000 0.427 158 L N 0.658 121.793 121.223 -0.147 0.000 1.956 158 L HA -0.205 4.134 4.340 -0.002 0.000 0.216 158 L C -0.391 176.366 176.870 -0.188 0.000 1.073 158 L CA 1.740 56.499 54.840 -0.135 0.000 0.762 158 L CB -2.093 39.917 42.059 -0.082 0.000 0.889 158 L HN 0.157 nan 8.230 nan 0.000 0.433 159 P HA -0.235 nan 4.420 nan 0.000 0.217 159 P C 1.445 178.441 177.300 -0.507 0.000 1.151 159 P CA 1.584 64.561 63.100 -0.206 0.000 0.849 159 P CB -0.089 31.559 31.700 -0.086 0.000 0.787 160 K N -0.663 119.298 120.400 -0.732 0.000 2.155 160 K HA -0.037 4.282 4.320 -0.002 0.000 0.203 160 K C 1.913 178.073 176.600 -0.733 0.000 1.052 160 K CA 1.284 56.780 56.287 -1.319 0.000 0.948 160 K CB -0.338 31.634 32.500 -0.879 0.000 0.728 160 K HN -0.005 nan 8.250 nan 0.000 0.448 161 A N 0.441 123.015 122.820 -0.410 0.000 1.935 161 A HA -0.082 4.237 4.320 -0.002 0.000 0.214 161 A C 2.038 179.494 177.584 -0.213 0.000 1.178 161 A CA 1.816 53.700 52.037 -0.254 0.000 0.640 161 A CB -0.512 18.388 19.000 -0.167 0.000 0.825 161 A HN 0.535 nan 8.150 nan 0.000 0.447 162 T N -3.898 110.533 114.554 -0.206 0.000 3.037 162 T HA 0.143 4.492 4.350 -0.002 0.000 0.252 162 T C 0.491 175.108 174.700 -0.138 0.000 1.073 162 T CA 0.819 62.836 62.100 -0.138 0.000 1.091 162 T CB -0.289 68.520 68.868 -0.098 0.000 0.935 162 T HN 0.530 nan 8.240 nan 0.000 0.488 163 E N 0.810 120.888 120.200 -0.203 0.000 2.586 163 E HA -0.146 4.203 4.350 -0.002 0.000 0.259 163 E C -0.633 175.941 176.600 -0.043 0.000 1.107 163 E CA 0.394 56.721 56.400 -0.121 0.000 0.754 163 E CB -0.625 29.029 29.700 -0.076 0.000 1.335 163 E HN 0.471 nan 8.360 nan 0.000 0.411 164 K N 0.355 120.727 120.400 -0.047 0.000 2.480 164 K HA 0.278 4.597 4.320 -0.002 0.000 0.258 164 K C -0.482 176.114 176.600 -0.007 0.000 0.990 164 K CA -0.921 55.356 56.287 -0.017 0.000 0.857 164 K CB 1.244 33.731 32.500 -0.022 0.000 1.384 164 K HN -0.107 nan 8.250 nan 0.000 0.446 165 D N 0.595 121.000 120.400 0.007 0.000 2.370 165 D HA 0.164 4.803 4.640 -0.002 0.000 0.235 165 D C -0.156 176.149 176.300 0.009 0.000 1.228 165 D CA 0.330 54.341 54.000 0.019 0.000 0.884 165 D CB 0.514 41.329 40.800 0.026 0.000 1.201 165 D HN 0.037 nan 8.370 nan 0.000 0.456 166 V N 0.839 120.763 119.914 0.017 0.000 3.000 166 V HA 0.205 4.324 4.120 -0.002 0.000 0.300 166 V C -1.136 174.937 176.094 -0.034 0.000 1.251 166 V CA -0.977 61.322 62.300 -0.002 0.000 0.972 166 V CB 2.264 34.093 31.823 0.010 0.000 1.065 166 V HN 0.340 nan 8.190 nan 0.000 0.431 167 L N 4.694 125.856 121.223 -0.101 0.000 2.337 167 L HA 0.674 5.013 4.340 -0.002 0.000 0.269 167 L C 0.577 177.418 176.870 -0.049 0.000 1.018 167 L CA 0.127 54.808 54.840 -0.265 0.000 0.876 167 L CB 1.090 42.815 42.059 -0.557 0.000 1.236 167 L HN 0.956 nan 8.230 nan 0.000 0.436 168 T N 1.067 115.651 114.554 0.050 0.000 2.734 168 T HA 0.229 4.578 4.350 -0.002 0.000 0.314 168 T C 0.524 175.372 174.700 0.246 0.000 1.057 168 T CA -0.441 61.743 62.100 0.139 0.000 1.047 168 T CB 0.499 69.461 68.868 0.158 0.000 0.991 168 T HN 0.595 nan 8.240 nan 0.000 0.540 169 E N 1.579 121.900 120.200 0.201 0.000 2.416 169 E HA 0.245 4.594 4.350 -0.002 0.000 0.254 169 E C -2.227 174.547 176.600 0.289 0.000 1.241 169 E CA -1.740 54.773 56.400 0.189 0.000 0.969 169 E CB -0.114 29.641 29.700 0.091 0.000 0.999 169 E HN 0.541 nan 8.360 nan 0.000 0.481 170 P HA 0.104 nan 4.420 nan 0.000 0.276 170 P C -0.964 176.596 177.300 0.434 0.000 1.230 170 P CA 0.142 63.422 63.100 0.301 0.000 0.776 170 P CB 0.090 31.867 31.700 0.129 0.000 0.888 171 Y N 0.777 121.254 120.300 0.296 0.000 2.630 171 Y HA 0.709 5.258 4.550 -0.002 0.000 0.337 171 Y C -1.198 175.033 175.900 0.552 0.000 1.051 171 Y CA -2.438 55.880 58.100 0.364 0.000 1.121 171 Y CB 0.634 39.256 38.460 0.270 0.000 1.299 171 Y HN 0.182 nan 8.280 nan 0.000 0.498 172 F N 3.350 123.540 119.950 0.399 0.000 2.291 172 F HA 0.402 4.928 4.527 -0.002 0.000 0.368 172 F C -1.582 174.325 175.800 0.178 0.000 1.085 172 F CA -1.396 56.687 58.000 0.138 0.000 1.165 172 F CB -0.105 38.928 39.000 0.055 0.000 1.429 172 F HN 0.528 nan 8.300 nan 0.000 0.503 173 Y N 4.441 124.522 120.300 -0.366 0.000 2.341 173 Y HA 0.427 4.976 4.550 -0.001 0.000 0.337 173 Y C 0.573 176.238 175.900 -0.391 0.000 1.014 173 Y CA -1.006 56.967 58.100 -0.212 0.000 1.111 173 Y CB 0.820 39.177 38.460 -0.172 0.000 1.194 173 Y HN 0.583 nan 8.280 nan 0.000 0.462 174 E N 4.008 123.834 120.200 -0.623 0.000 2.328 174 E HA -0.221 4.128 4.350 -0.002 0.000 0.233 174 E C 1.051 177.331 176.600 -0.534 0.000 1.219 174 E CA 1.480 57.544 56.400 -0.561 0.000 0.717 174 E CB -1.458 27.884 29.700 -0.596 0.000 1.210 174 E HN 1.150 nan 8.360 nan 0.000 0.381 175 G N -2.223 106.021 108.800 -0.926 0.000 2.166 175 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.260 175 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.260 175 G C 0.300 174.816 174.900 -0.641 0.000 0.986 175 G CA 0.451 45.013 45.100 -0.896 0.000 0.683 175 G HN 0.812 nan 8.290 nan 0.000 0.527 176 V N -0.507 119.037 119.914 -0.618 0.000 2.815 176 V HA 0.819 4.938 4.120 -0.002 0.000 0.314 176 V C -0.372 175.593 176.094 -0.214 0.000 1.064 176 V CA -1.436 60.708 62.300 -0.260 0.000 0.952 176 V CB 1.660 33.440 31.823 -0.072 0.000 1.020 176 V HN 0.222 nan 8.190 nan 0.000 0.439 177 F N 6.902 126.937 119.950 0.142 0.000 2.390 177 F HA 0.553 5.080 4.527 -0.001 0.000 0.361 177 F C 0.582 176.432 175.800 0.083 0.000 1.124 177 F CA -0.442 57.660 58.000 0.170 0.000 1.149 177 F CB 1.044 40.181 39.000 0.229 0.000 1.160 177 F HN 0.488 nan 8.300 nan 0.000 0.501 178 M N 2.941 122.645 119.600 0.174 0.000 2.727 178 M HA 0.860 5.339 4.480 -0.002 0.000 0.300 178 M C -1.842 174.519 176.300 0.102 0.000 1.246 178 M CA -1.114 54.227 55.300 0.068 0.000 0.835 178 M CB 2.375 34.919 32.600 -0.093 0.000 1.755 178 M HN 0.192 nan 8.290 nan 0.000 0.473 179 V N 0.745 120.792 119.914 0.221 0.000 2.789 179 V HA 0.661 4.780 4.120 -0.002 0.000 0.311 179 V C -1.042 175.266 176.094 0.357 0.000 1.073 179 V CA -0.272 62.224 62.300 0.326 0.000 0.921 179 V CB 2.695 34.733 31.823 0.358 0.000 1.009 179 V HN 1.019 nan 8.190 nan 0.000 0.426 180 S N 4.482 120.406 115.700 0.372 0.000 2.482 180 S HA 0.662 5.131 4.470 -0.002 0.000 0.303 180 S C -1.528 173.237 174.600 0.276 0.000 1.091 180 S CA -0.322 58.122 58.200 0.407 0.000 1.057 180 S CB 1.226 64.691 63.200 0.441 0.000 1.031 180 S HN 0.548 nan 8.310 nan 0.000 0.485 181 Y N 1.806 122.217 120.300 0.184 0.000 2.504 181 Y HA 0.473 5.022 4.550 -0.002 0.000 0.339 181 Y C 0.023 175.981 175.900 0.095 0.000 0.974 181 Y CA -0.936 57.226 58.100 0.104 0.000 1.232 181 Y CB 0.118 38.606 38.460 0.048 0.000 1.108 181 Y HN 0.292 nan 8.280 nan 0.000 0.509 182 V N 1.599 121.648 119.914 0.224 0.000 2.769 182 V HA 0.762 4.881 4.120 -0.002 0.000 0.312 182 V C -0.185 175.971 176.094 0.104 0.000 1.058 182 V CA -0.956 61.453 62.300 0.182 0.000 0.952 182 V CB 1.992 33.962 31.823 0.244 0.000 1.019 182 V HN 0.610 nan 8.190 nan 0.000 0.445 183 S N 3.997 119.736 115.700 0.065 0.000 2.548 183 S HA 0.678 5.147 4.470 -0.002 0.000 0.276 183 S C -3.030 171.588 174.600 0.030 0.000 1.129 183 S CA -1.303 56.922 58.200 0.041 0.000 0.931 183 S CB 2.631 65.845 63.200 0.024 0.000 1.068 183 S HN 0.601 nan 8.310 nan 0.000 0.480 184 P HA 0.420 nan 4.420 nan 0.000 0.274 184 P C -0.881 176.405 177.300 -0.024 0.000 1.246 184 P CA -0.567 62.590 63.100 0.095 0.000 0.795 184 P CB 0.556 32.398 31.700 0.237 0.000 1.006 185 I N 1.793 122.261 120.570 -0.170 0.000 2.355 185 I HA 0.324 4.493 4.170 -0.002 0.000 0.288 185 I C 0.351 176.360 176.117 -0.181 0.000 0.999 185 I CA -0.515 60.663 61.300 -0.202 0.000 1.163 185 I CB 1.038 38.822 38.000 -0.361 0.000 1.316 185 I HN 0.032 nan 8.210 nan 0.000 0.454 186 M N 6.424 125.992 119.600 -0.054 0.000 2.044 186 M HA 0.312 4.791 4.480 -0.002 0.000 0.333 186 M C -0.490 175.810 176.300 -0.001 0.000 1.004 186 M CA -0.523 54.774 55.300 -0.005 0.000 0.954 186 M CB 1.237 33.859 32.600 0.037 0.000 1.468 186 M HN 0.417 nan 8.290 nan 0.000 0.414 187 K N 3.662 124.061 120.400 -0.001 0.000 2.206 187 K HA 0.205 4.524 4.320 -0.002 0.000 0.268 187 K C -0.038 176.578 176.600 0.026 0.000 1.111 187 K CA -0.257 56.043 56.287 0.022 0.000 0.955 187 K CB 0.046 32.567 32.500 0.035 0.000 1.406 187 K HN 0.724 nan 8.250 nan 0.000 0.427 188 E N 1.383 121.599 120.200 0.026 0.000 2.912 188 E HA -0.319 4.030 4.350 -0.002 0.000 0.194 188 E C 0.453 177.072 176.600 0.031 0.000 1.990 188 E CA 0.474 56.889 56.400 0.026 0.000 0.758 188 E CB -1.833 27.880 29.700 0.022 0.000 1.013 188 E HN 0.931 nan 8.360 nan 0.000 0.334 189 G N 2.633 111.453 108.800 0.034 0.000 2.708 189 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.229 189 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.229 189 G C 0.089 175.022 174.900 0.056 0.000 1.236 189 G CA 0.687 45.810 45.100 0.038 0.000 0.749 189 G HN 0.693 nan 8.290 nan 0.000 0.515 190 E N 0.309 120.545 120.200 0.060 0.000 2.214 190 E HA 0.525 4.874 4.350 -0.002 0.000 0.274 190 E C -0.843 175.826 176.600 0.115 0.000 0.977 190 E CA -0.960 55.493 56.400 0.089 0.000 0.827 190 E CB 1.673 31.419 29.700 0.077 0.000 1.130 190 E HN 0.345 nan 8.360 nan 0.000 0.394 191 F N 1.722 121.663 119.950 -0.015 0.000 2.439 191 F HA 0.342 4.868 4.527 -0.002 0.000 0.356 191 F C 0.786 176.565 175.800 -0.034 0.000 1.161 191 F CA -0.335 57.638 58.000 -0.045 0.000 1.151 191 F CB 0.528 39.487 39.000 -0.067 0.000 1.222 191 F HN 0.541 nan 8.300 nan 0.000 0.558 192 A N 4.304 126.831 122.820 -0.489 0.000 2.072 192 A HA 0.584 4.903 4.320 -0.002 0.000 0.216 192 A C 1.187 178.286 177.584 -0.808 0.000 1.156 192 A CA 0.876 52.653 52.037 -0.435 0.000 0.701 192 A CB -0.765 18.127 19.000 -0.180 0.000 0.816 192 A HN 1.265 nan 8.150 nan 0.000 0.458 193 G N -1.385 106.580 108.800 -1.392 0.000 2.356 193 G HA2 0.351 4.310 3.960 -0.002 0.000 0.288 193 G HA3 0.351 4.310 3.960 -0.002 0.000 0.288 193 G C -0.577 173.827 174.900 -0.827 0.000 1.302 193 G CA -0.360 44.016 45.100 -1.207 0.000 0.887 193 G HN 0.881 nan 8.290 nan 0.000 0.521 194 I N -1.742 118.596 120.570 -0.386 0.000 3.076 194 I HA 0.960 5.129 4.170 -0.002 0.000 0.313 194 I C 0.322 176.365 176.117 -0.123 0.000 1.053 194 I CA -0.901 60.318 61.300 -0.135 0.000 1.048 194 I CB 2.186 40.246 38.000 0.102 0.000 1.264 194 I HN 1.232 nan 8.210 nan 0.000 0.498 195 G N 0.806 109.568 108.800 -0.064 0.000 2.741 195 G HA2 0.661 4.620 3.960 -0.002 0.000 0.293 195 G HA3 0.661 4.620 3.960 -0.002 0.000 0.293 195 G C -0.922 173.864 174.900 -0.190 0.000 1.457 195 G CA -0.332 44.699 45.100 -0.116 0.000 1.098 195 G HN 1.150 nan 8.290 nan 0.000 0.536 196 G N -0.932 107.527 108.800 -0.567 0.000 2.782 196 G HA2 0.946 4.906 3.960 -0.002 0.000 0.304 196 G HA3 0.946 4.906 3.960 -0.002 0.000 0.304 196 G C -0.988 173.369 174.900 -0.904 0.000 1.315 196 G CA 0.067 44.821 45.100 -0.577 0.000 0.791 196 G HN 1.883 nan 8.290 nan 0.000 0.519 197 V N -2.554 117.163 119.914 -0.328 0.000 3.147 197 V HA 0.851 4.970 4.120 -0.002 0.000 0.306 197 V C -1.918 174.360 176.094 0.307 0.000 1.209 197 V CA -0.974 61.291 62.300 -0.059 0.000 1.023 197 V CB 2.150 33.915 31.823 -0.097 0.000 1.059 197 V HN 0.589 nan 8.190 nan 0.000 0.435 198 D N 0.721 121.334 120.400 0.356 0.000 2.350 198 D HA 0.860 5.499 4.640 -0.002 0.000 0.238 198 D C -1.004 175.449 176.300 0.255 0.000 0.989 198 D CA -0.208 54.007 54.000 0.357 0.000 0.921 198 D CB 2.178 43.183 40.800 0.341 0.000 1.297 198 D HN 0.685 nan 8.370 nan 0.000 0.490 199 V N 0.571 120.658 119.914 0.288 0.000 2.888 199 V HA 0.445 4.564 4.120 -0.002 0.000 0.309 199 V C -0.347 175.914 176.094 0.279 0.000 1.114 199 V CA -0.888 61.572 62.300 0.267 0.000 0.940 199 V CB 2.089 34.117 31.823 0.342 0.000 1.021 199 V HN 0.690 nan 8.190 nan 0.000 0.426 200 S N 4.301 120.164 115.700 0.272 0.000 2.585 200 S HA 0.539 5.008 4.470 -0.002 0.000 0.277 200 S C 0.827 175.612 174.600 0.307 0.000 1.241 200 S CA -0.619 57.738 58.200 0.261 0.000 1.041 200 S CB 1.160 64.498 63.200 0.230 0.000 0.987 200 S HN 0.599 nan 8.310 nan 0.000 0.512 201 L N 1.450 122.847 121.223 0.290 0.000 2.201 201 L HA -0.030 4.309 4.340 -0.002 0.000 0.212 201 L C 2.828 179.842 176.870 0.240 0.000 1.105 201 L CA 1.296 56.294 54.840 0.263 0.000 0.775 201 L CB -0.520 41.690 42.059 0.251 0.000 0.913 201 L HN 0.915 nan 8.230 nan 0.000 0.440 202 E N -0.077 120.277 120.200 0.256 0.000 2.097 202 E HA -0.307 4.042 4.350 -0.002 0.000 0.196 202 E C 2.095 178.836 176.600 0.234 0.000 1.000 202 E CA 1.767 58.301 56.400 0.224 0.000 0.804 202 E CB -0.105 29.721 29.700 0.211 0.000 0.740 202 E HN 0.481 nan 8.360 nan 0.000 0.454 203 Y N 0.584 120.974 120.300 0.150 0.000 2.176 203 Y HA -0.161 4.388 4.550 -0.002 0.000 0.291 203 Y C 2.095 178.081 175.900 0.144 0.000 1.122 203 Y CA 1.279 59.463 58.100 0.139 0.000 1.128 203 Y CB -0.522 38.025 38.460 0.145 0.000 1.005 203 Y HN -0.137 nan 8.280 nan 0.000 0.509 204 V N 1.175 121.142 119.914 0.088 0.000 2.222 204 V HA -0.420 3.699 4.120 -0.002 0.000 0.252 204 V C 2.255 178.323 176.094 -0.044 0.000 1.060 204 V CA 2.508 64.818 62.300 0.016 0.000 1.027 204 V CB -1.076 30.847 31.823 0.165 0.000 0.644 204 V HN 0.529 nan 8.190 nan 0.000 0.448 205 D N -0.251 120.173 120.400 0.040 0.000 2.116 205 D HA -0.267 4.372 4.640 -0.002 0.000 0.193 205 D C 2.198 178.507 176.300 0.014 0.000 0.998 205 D CA 2.003 56.033 54.000 0.049 0.000 0.836 205 D CB -0.322 40.538 40.800 0.100 0.000 0.951 205 D HN 0.607 nan 8.370 nan 0.000 0.449 206 E N -0.643 119.553 120.200 -0.007 0.000 2.114 206 E HA -0.200 4.149 4.350 -0.002 0.000 0.199 206 E C 2.065 178.625 176.600 -0.067 0.000 1.008 206 E CA 1.574 57.962 56.400 -0.021 0.000 0.810 206 E CB 0.049 29.753 29.700 0.007 0.000 0.739 206 E HN 0.268 nan 8.360 nan 0.000 0.456 207 V N 0.015 119.821 119.914 -0.180 0.000 2.446 207 V HA -0.154 3.965 4.120 -0.002 0.000 0.244 207 V C 2.350 178.512 176.094 0.114 0.000 1.039 207 V CA 1.016 63.265 62.300 -0.084 0.000 1.045 207 V CB 0.052 31.760 31.823 -0.193 0.000 0.681 207 V HN 0.174 nan 8.190 nan 0.000 0.459 208 V N -0.037 119.917 119.914 0.067 0.000 2.343 208 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 208 V C 2.438 178.556 176.094 0.040 0.000 1.051 208 V CA 2.345 64.645 62.300 0.001 0.000 1.036 208 V CB -0.329 31.393 31.823 -0.168 0.000 0.654 208 V HN 0.549 nan 8.190 nan 0.000 0.451 209 S N -0.761 114.964 115.700 0.043 0.000 2.555 209 S HA -0.049 4.420 4.470 -0.002 0.000 0.230 209 S C 1.782 176.424 174.600 0.069 0.000 0.978 209 S CA 0.423 58.661 58.200 0.064 0.000 0.934 209 S CB -0.158 63.083 63.200 0.068 0.000 0.766 209 S HN 0.521 nan 8.310 nan 0.000 0.533 210 K N 1.075 121.516 120.400 0.069 0.000 2.288 210 K HA 0.077 4.396 4.320 -0.002 0.000 0.201 210 K C 0.501 177.148 176.600 0.079 0.000 1.048 210 K CA 0.342 56.670 56.287 0.068 0.000 0.956 210 K CB -0.307 32.231 32.500 0.063 0.000 0.746 210 K HN 0.223 nan 8.250 nan 0.000 0.461 211 V N 2.539 122.501 119.914 0.079 0.000 2.521 211 V HA 0.054 4.173 4.120 -0.002 0.000 0.286 211 V C 0.291 176.463 176.094 0.129 0.000 1.034 211 V CA -0.112 62.225 62.300 0.061 0.000 1.045 211 V CB 0.531 32.335 31.823 -0.031 0.000 0.974 211 V HN 0.159 nan 8.190 nan 0.000 0.480 212 R N 2.710 123.306 120.500 0.160 0.000 2.621 212 R HA 0.658 4.997 4.340 -0.002 0.000 0.292 212 R C -0.724 175.715 176.300 0.231 0.000 0.969 212 R CA -0.242 55.971 56.100 0.189 0.000 0.887 212 R CB 2.048 32.438 30.300 0.149 0.000 1.180 212 R HN 0.747 nan 8.270 nan 0.000 0.450 213 T N 3.247 117.949 114.554 0.246 0.000 2.893 213 T HA 0.532 4.881 4.350 -0.002 0.000 0.293 213 T C -0.547 174.386 174.700 0.387 0.000 1.027 213 T CA -0.083 62.193 62.100 0.292 0.000 0.988 213 T CB 0.314 69.328 68.868 0.243 0.000 1.043 213 T HN 0.482 nan 8.240 nan 0.000 0.461 214 F N 1.920 121.905 119.950 0.058 0.000 2.271 214 F HA -0.324 4.202 4.527 -0.002 0.000 0.306 214 F C 1.519 177.354 175.800 0.059 0.000 1.484 214 F CA 1.899 59.927 58.000 0.046 0.000 1.166 214 F CB -1.341 37.683 39.000 0.040 0.000 3.762 214 F HN 0.625 nan 8.300 nan 0.000 0.149 215 D N -1.238 119.350 120.400 0.314 0.000 2.799 215 D HA 0.118 4.757 4.640 -0.002 0.000 0.267 215 D C 1.972 178.378 176.300 0.178 0.000 1.468 215 D CA 1.985 56.096 54.000 0.184 0.000 1.077 215 D CB -1.151 39.739 40.800 0.150 0.000 1.065 215 D HN 0.561 nan 8.370 nan 0.000 0.359 216 T N -0.657 114.003 114.554 0.176 0.000 2.915 216 T HA 0.070 4.419 4.350 -0.002 0.000 0.269 216 T C 1.438 176.292 174.700 0.258 0.000 1.071 216 T CA 0.652 62.854 62.100 0.170 0.000 1.132 216 T CB -0.918 68.037 68.868 0.146 0.000 0.878 216 T HN 0.196 nan 8.240 nan 0.000 0.479 217 G N 1.804 110.752 108.800 0.248 0.000 2.469 217 G HA2 0.328 4.287 3.960 -0.002 0.000 0.229 217 G HA3 0.328 4.287 3.960 -0.002 0.000 0.229 217 G C -0.382 174.736 174.900 0.362 0.000 1.222 217 G CA 0.320 45.559 45.100 0.233 0.000 0.861 217 G HN 0.843 nan 8.290 nan 0.000 0.538 218 Y N -2.002 118.339 120.300 0.068 0.000 2.905 218 Y HA 0.791 5.340 4.550 -0.001 0.000 0.322 218 Y C -0.263 175.658 175.900 0.036 0.000 1.455 218 Y CA -1.409 56.726 58.100 0.059 0.000 1.083 218 Y CB 0.605 39.089 38.460 0.040 0.000 1.473 218 Y HN 1.176 nan 8.280 nan 0.000 0.449 219 A N 0.697 123.546 122.820 0.049 0.000 2.556 219 A HA 0.897 5.216 4.320 -0.002 0.000 0.294 219 A C -1.832 175.693 177.584 -0.099 0.000 1.091 219 A CA -0.507 51.398 52.037 -0.220 0.000 0.704 219 A CB 1.464 20.269 19.000 -0.325 0.000 1.300 219 A HN 1.410 nan 8.150 nan 0.000 0.406 220 F N -0.795 118.806 119.950 -0.580 0.000 2.641 220 F HA 0.774 5.300 4.527 -0.001 0.000 0.308 220 F C -0.783 174.704 175.800 -0.522 0.000 1.105 220 F CA -1.090 56.645 58.000 -0.441 0.000 0.964 220 F CB 1.258 40.098 39.000 -0.267 0.000 1.294 220 F HN 0.542 nan 8.300 nan 0.000 0.442 221 M N 2.650 122.025 119.600 -0.376 0.000 2.369 221 M HA 0.765 5.244 4.480 -0.002 0.000 0.291 221 M C -1.118 175.060 176.300 -0.204 0.000 1.178 221 M CA -1.258 53.843 55.300 -0.332 0.000 0.996 221 M CB 2.042 34.561 32.600 -0.136 0.000 1.472 221 M HN 0.666 nan 8.290 nan 0.000 0.496 222 V N 0.418 120.208 119.914 -0.207 0.000 3.023 222 V HA 0.366 4.485 4.120 -0.002 0.000 0.294 222 V C -0.693 175.139 176.094 -0.437 0.000 1.324 222 V CA -0.564 61.588 62.300 -0.247 0.000 0.979 222 V CB 2.480 34.157 31.823 -0.243 0.000 1.093 222 V HN 1.039 nan 8.190 nan 0.000 0.434 223 S N 4.176 119.482 115.700 -0.657 0.000 2.614 223 S HA 0.207 4.676 4.470 -0.002 0.000 0.265 223 S C 1.221 175.421 174.600 -0.667 0.000 1.303 223 S CA 0.535 57.950 58.200 -1.308 0.000 1.000 223 S CB 0.720 63.368 63.200 -0.920 0.000 0.935 223 S HN 1.014 nan 8.310 nan 0.000 0.551 224 N N 0.927 119.324 118.700 -0.505 0.000 2.133 224 N HA -0.179 4.560 4.740 -0.002 0.000 0.193 224 N C 0.884 176.330 175.510 -0.107 0.000 1.012 224 N CA 1.605 54.590 53.050 -0.109 0.000 0.871 224 N CB -0.301 38.223 38.487 0.062 0.000 1.011 224 N HN 0.667 nan 8.380 nan 0.000 0.435 225 S N -0.663 114.958 115.700 -0.132 0.000 2.671 225 S HA 0.229 4.698 4.470 -0.002 0.000 0.220 225 S C 0.999 175.563 174.600 -0.059 0.000 0.951 225 S CA 0.418 58.579 58.200 -0.065 0.000 0.932 225 S CB 0.472 63.640 63.200 -0.054 0.000 0.777 225 S HN 0.635 nan 8.310 nan 0.000 0.508 226 G N 1.252 109.960 108.800 -0.152 0.000 2.147 226 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.244 226 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.244 226 G C 0.095 174.891 174.900 -0.173 0.000 1.005 226 G CA 0.007 45.000 45.100 -0.178 0.000 0.713 226 G HN 0.435 nan 8.290 nan 0.000 0.515 227 V N 2.668 122.473 119.914 -0.180 0.000 2.521 227 V HA 0.233 4.352 4.120 -0.002 0.000 0.286 227 V C 1.460 177.451 176.094 -0.172 0.000 1.034 227 V CA -0.567 61.630 62.300 -0.172 0.000 1.045 227 V CB 0.992 32.718 31.823 -0.161 0.000 0.974 227 V HN 0.305 nan 8.190 nan 0.000 0.480 228 I N 6.243 126.729 120.570 -0.140 0.000 2.598 228 I HA 0.041 4.210 4.170 -0.002 0.000 0.284 228 I C 0.924 177.025 176.117 -0.026 0.000 1.140 228 I CA 0.470 61.745 61.300 -0.042 0.000 1.420 228 I CB 0.379 38.362 38.000 -0.028 0.000 1.387 228 I HN 0.621 nan 8.210 nan 0.000 0.553 229 L N 4.901 126.141 121.223 0.029 0.000 2.664 229 L HA 0.128 4.467 4.340 -0.002 0.000 0.233 229 L C 0.605 177.526 176.870 0.085 0.000 1.113 229 L CA 0.270 55.128 54.840 0.030 0.000 0.896 229 L CB 0.243 42.316 42.059 0.024 0.000 1.163 229 L HN 0.850 nan 8.230 nan 0.000 0.497 230 S N -1.480 114.299 115.700 0.132 0.000 2.595 230 S HA 0.525 4.994 4.470 -0.002 0.000 0.270 230 S C -1.510 173.232 174.600 0.236 0.000 1.145 230 S CA -0.692 57.598 58.200 0.151 0.000 0.825 230 S CB 2.554 65.804 63.200 0.084 0.000 1.107 230 S HN 0.166 nan 8.310 nan 0.000 0.461 231 H N 0.470 119.612 119.070 0.121 0.000 3.114 231 H HA 0.369 4.924 4.556 -0.001 0.000 0.325 231 H C -3.011 172.363 175.328 0.075 0.000 1.206 231 H CA -1.021 55.102 56.048 0.124 0.000 1.316 231 H CB 2.135 31.988 29.762 0.152 0.000 1.981 231 H HN 0.437 nan 8.280 nan 0.000 0.527 232 P HA -0.035 nan 4.420 nan 0.000 0.218 232 P C 1.132 178.513 177.300 0.134 0.000 1.152 232 P CA 2.124 65.322 63.100 0.163 0.000 0.826 232 P CB 0.489 32.183 31.700 -0.011 0.000 0.790 233 T N -5.548 109.148 114.554 0.237 0.000 3.056 233 T HA 0.074 4.423 4.350 -0.002 0.000 0.243 233 T C 0.692 175.101 174.700 -0.485 0.000 0.995 233 T CA 0.171 62.178 62.100 -0.155 0.000 1.091 233 T CB -1.025 67.723 68.868 -0.199 0.000 0.990 233 T HN -0.023 nan 8.240 nan 0.000 0.464 234 H N 2.401 120.920 119.070 -0.919 0.000 2.745 234 H HA 0.437 4.992 4.556 -0.002 0.000 0.235 234 H C 1.231 176.255 175.328 -0.507 0.000 1.815 234 H CA -0.560 54.880 56.048 -1.013 0.000 1.321 234 H CB 0.499 28.990 29.762 -2.118 0.000 1.716 234 H HN 0.212 nan 8.280 nan 0.000 0.546 235 K N 1.181 121.464 120.400 -0.195 0.000 2.286 235 K HA -0.169 4.150 4.320 -0.002 0.000 0.203 235 K C 0.534 177.157 176.600 0.038 0.000 1.045 235 K CA 1.491 57.768 56.287 -0.017 0.000 0.935 235 K CB -0.044 32.457 32.500 0.000 0.000 0.737 235 K HN 0.698 nan 8.250 nan 0.000 0.460 236 D N -0.744 119.631 120.400 -0.042 0.000 2.310 236 D HA -0.158 4.481 4.640 -0.002 0.000 0.212 236 D C 1.382 177.823 176.300 0.235 0.000 0.965 236 D CA 0.435 54.474 54.000 0.065 0.000 0.879 236 D CB -0.198 40.606 40.800 0.007 0.000 0.921 236 D HN 0.171 nan 8.370 nan 0.000 0.510 237 W N 1.113 122.435 121.300 0.037 0.000 2.476 237 W HA 0.266 4.925 4.660 -0.002 0.000 0.281 237 W C 0.559 177.066 176.519 -0.020 0.000 1.230 237 W CA -0.683 56.675 57.345 0.022 0.000 1.287 237 W CB -0.589 28.891 29.460 0.033 0.000 1.108 237 W HN -0.019 nan 8.180 nan 0.000 0.567 238 I N 1.685 122.386 120.570 0.219 0.000 2.705 238 I HA 0.067 4.236 4.170 -0.002 0.000 0.291 238 I C 1.491 177.479 176.117 -0.214 0.000 1.146 238 I CA 1.551 62.894 61.300 0.072 0.000 1.383 238 I CB -0.776 37.301 38.000 0.128 0.000 1.454 238 I HN 0.301 nan 8.210 nan 0.000 0.581 239 G N 4.826 113.396 108.800 -0.382 0.000 2.238 239 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 239 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 239 G C 1.094 175.598 174.900 -0.660 0.000 0.996 239 G CA -0.369 44.162 45.100 -0.948 0.000 0.632 239 G HN 0.442 nan 8.290 nan 0.000 0.503 240 K N -0.148 120.086 120.400 -0.278 0.000 2.335 240 K HA 0.321 4.640 4.320 -0.002 0.000 0.195 240 K C 1.016 177.585 176.600 -0.053 0.000 1.058 240 K CA 0.585 56.829 56.287 -0.071 0.000 0.988 240 K CB 0.165 32.709 32.500 0.074 0.000 0.880 240 K HN 0.271 nan 8.250 nan 0.000 0.513 241 K N 1.629 121.982 120.400 -0.079 0.000 2.185 241 K HA 0.256 4.575 4.320 -0.002 0.000 0.240 241 K C -0.137 176.348 176.600 -0.192 0.000 0.983 241 K CA -0.590 55.610 56.287 -0.146 0.000 0.873 241 K CB 1.184 33.523 32.500 -0.268 0.000 1.118 241 K HN 0.076 nan 8.250 nan 0.000 0.441 242 D N -1.628 118.648 120.400 -0.207 0.000 2.732 242 D HA 0.229 4.868 4.640 -0.002 0.000 0.292 242 D C 0.859 176.947 176.300 -0.353 0.000 1.135 242 D CA -0.744 53.124 54.000 -0.219 0.000 1.071 242 D CB 0.241 41.010 40.800 -0.051 0.000 1.457 242 D HN 0.230 nan 8.370 nan 0.000 0.547 243 L N -0.946 120.069 121.223 -0.346 0.000 2.275 243 L HA -0.087 4.252 4.340 -0.002 0.000 0.215 243 L C 1.519 178.160 176.870 -0.382 0.000 1.119 243 L CA 0.856 55.395 54.840 -0.502 0.000 0.790 243 L CB -0.516 41.241 42.059 -0.502 0.000 0.919 243 L HN 0.388 nan 8.230 nan 0.000 0.443 244 Y N -0.593 119.590 120.300 -0.196 0.000 2.509 244 Y HA -0.159 4.390 4.550 -0.001 0.000 0.293 244 Y C 2.053 177.909 175.900 -0.073 0.000 1.133 244 Y CA 0.630 58.660 58.100 -0.116 0.000 1.283 244 Y CB -0.288 38.111 38.460 -0.102 0.000 1.001 244 Y HN 0.181 nan 8.280 nan 0.000 0.555 245 D N -0.775 119.655 120.400 0.050 0.000 2.355 245 D HA -0.017 4.622 4.640 -0.002 0.000 0.218 245 D C 0.009 176.445 176.300 0.227 0.000 1.004 245 D CA 0.573 54.620 54.000 0.080 0.000 0.880 245 D CB -0.177 40.630 40.800 0.012 0.000 0.911 245 D HN 0.305 nan 8.370 nan 0.000 0.528 246 F N 0.680 120.510 119.950 -0.201 0.000 2.640 246 F HA 0.261 4.787 4.527 -0.002 0.000 0.331 246 F C 1.856 177.571 175.800 -0.142 0.000 1.200 246 F CA -0.889 56.983 58.000 -0.214 0.000 1.278 246 F CB 0.215 39.069 39.000 -0.244 0.000 1.571 246 F HN -0.063 nan 8.300 nan 0.000 0.576 247 G N 1.374 110.188 108.800 0.024 0.000 2.684 247 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.332 247 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.332 247 G C 0.753 175.653 174.900 0.000 0.000 1.306 247 G CA -0.235 44.861 45.100 -0.006 0.000 1.002 247 G HN 1.115 nan 8.290 nan 0.000 0.545 248 G N -0.587 108.206 108.800 -0.011 0.000 3.372 248 G HA2 0.178 4.137 3.960 -0.002 0.000 0.871 248 G HA3 0.178 4.137 3.960 -0.002 0.000 0.871 248 G C 0.596 175.473 174.900 -0.038 0.000 1.545 248 G CA 1.440 46.527 45.100 -0.022 0.000 1.160 248 G HN 2.220 nan 8.290 nan 0.000 0.555 249 E N -1.436 118.737 120.200 -0.046 0.000 2.633 249 E HA 0.095 4.444 4.350 -0.002 0.000 0.222 249 E C 1.699 178.256 176.600 -0.071 0.000 0.899 249 E CA 0.627 56.993 56.400 -0.056 0.000 1.292 249 E CB -0.066 29.616 29.700 -0.030 0.000 1.257 249 E HN 0.554 nan 8.360 nan 0.000 0.626 250 E N 2.128 122.292 120.200 -0.061 0.000 2.153 250 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 250 E C 1.945 178.477 176.600 -0.113 0.000 0.988 250 E CA 0.812 57.171 56.400 -0.068 0.000 0.811 250 E CB -0.405 29.269 29.700 -0.043 0.000 0.746 250 E HN 0.407 nan 8.360 nan 0.000 0.466 251 L N 0.571 121.714 121.223 -0.134 0.000 2.275 251 L HA -0.087 4.252 4.340 -0.002 0.000 0.215 251 L C 2.376 179.042 176.870 -0.341 0.000 1.119 251 L CA 1.037 55.745 54.840 -0.220 0.000 0.790 251 L CB -0.210 41.739 42.059 -0.185 0.000 0.919 251 L HN 0.106 nan 8.230 nan 0.000 0.443 252 E N -0.032 119.999 120.200 -0.282 0.000 2.152 252 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 252 E C 2.030 178.489 176.600 -0.235 0.000 0.983 252 E CA 0.850 57.055 56.400 -0.325 0.000 0.818 252 E CB 0.187 29.802 29.700 -0.141 0.000 0.758 252 E HN 0.415 nan 8.360 nan 0.000 0.467 253 K N 0.363 120.663 120.400 -0.168 0.000 2.155 253 K HA -0.007 4.312 4.320 -0.002 0.000 0.203 253 K C 2.150 178.655 176.600 -0.158 0.000 1.052 253 K CA 0.802 57.017 56.287 -0.120 0.000 0.948 253 K CB 0.008 32.461 32.500 -0.078 0.000 0.728 253 K HN 0.025 nan 8.250 nan 0.000 0.448 254 A N 1.500 124.166 122.820 -0.257 0.000 1.883 254 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 254 A C 2.255 179.563 177.584 -0.459 0.000 1.186 254 A CA 1.954 53.710 52.037 -0.468 0.000 0.624 254 A CB -0.653 17.983 19.000 -0.606 0.000 0.822 254 A HN 0.176 nan 8.150 nan 0.000 0.444 255 S N -0.866 114.584 115.700 -0.417 0.000 2.370 255 S HA -0.156 4.313 4.470 -0.002 0.000 0.226 255 S C 2.144 176.648 174.600 -0.159 0.000 1.033 255 S CA 1.163 59.156 58.200 -0.344 0.000 1.011 255 S CB -0.345 62.522 63.200 -0.556 0.000 0.852 255 S HN 0.528 nan 8.310 nan 0.000 0.457 256 R N 1.010 121.441 120.500 -0.116 0.000 2.081 256 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 256 R C 1.459 177.740 176.300 -0.032 0.000 1.131 256 R CA 1.531 57.608 56.100 -0.038 0.000 0.960 256 R CB -0.569 29.716 30.300 -0.026 0.000 0.856 256 R HN 0.318 nan 8.270 nan 0.000 0.436 257 D N 0.358 120.731 120.400 -0.044 0.000 2.178 257 D HA -0.151 4.488 4.640 -0.002 0.000 0.201 257 D C 1.779 178.108 176.300 0.049 0.000 0.980 257 D CA 1.195 55.216 54.000 0.034 0.000 0.842 257 D CB -0.117 40.773 40.800 0.150 0.000 0.948 257 D HN 0.447 nan 8.370 nan 0.000 0.472 258 I N -1.485 119.066 120.570 -0.032 0.000 2.703 258 I HA -0.004 4.165 4.170 -0.002 0.000 0.259 258 I C 1.958 178.079 176.117 0.006 0.000 1.151 258 I CA 0.835 62.134 61.300 -0.002 0.000 1.470 258 I CB 0.021 37.963 38.000 -0.097 0.000 1.112 258 I HN -0.247 nan 8.210 nan 0.000 0.437 259 K N 1.213 121.603 120.400 -0.016 0.000 2.063 259 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 259 K C 1.736 178.351 176.600 0.025 0.000 1.048 259 K CA 1.829 58.120 56.287 0.007 0.000 0.928 259 K CB -0.221 32.283 32.500 0.007 0.000 0.713 259 K HN 0.457 nan 8.250 nan 0.000 0.442 260 N N -0.192 118.522 118.700 0.024 0.000 2.453 260 N HA -0.089 4.650 4.740 -0.002 0.000 0.183 260 N C 0.919 176.456 175.510 0.044 0.000 1.041 260 N CA 1.338 54.407 53.050 0.031 0.000 0.900 260 N CB 0.213 38.716 38.487 0.027 0.000 0.961 260 N HN 0.481 nan 8.380 nan 0.000 0.443 261 G N 0.861 109.697 108.800 0.060 0.000 2.149 261 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.235 261 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.235 261 G C -0.119 174.826 174.900 0.075 0.000 1.018 261 G CA -0.130 45.014 45.100 0.074 0.000 0.728 261 G HN 0.279 nan 8.290 nan 0.000 0.508 262 I N 0.981 121.602 120.570 0.086 0.000 2.377 262 I HA 0.607 4.776 4.170 -0.002 0.000 0.293 262 I C 1.090 177.277 176.117 0.116 0.000 0.987 262 I CA -0.339 61.007 61.300 0.077 0.000 1.185 262 I CB 1.808 39.846 38.000 0.064 0.000 1.341 262 I HN 0.149 nan 8.210 nan 0.000 0.455 263 G N 3.009 111.821 108.800 0.020 0.000 2.425 263 G HA2 0.700 4.659 3.960 -0.002 0.000 0.302 263 G HA3 0.700 4.659 3.960 -0.002 0.000 0.302 263 G C -0.182 174.469 174.900 -0.416 0.000 1.159 263 G CA -0.108 44.904 45.100 -0.147 0.000 0.865 263 G HN 0.859 nan 8.290 nan 0.000 0.515 264 G N -0.465 107.593 108.800 -1.236 0.000 2.694 264 G HA2 0.663 4.622 3.960 -0.002 0.000 0.246 264 G HA3 0.663 4.622 3.960 -0.002 0.000 0.246 264 G C -1.391 172.916 174.900 -0.989 0.000 1.205 264 G CA -0.137 44.399 45.100 -0.939 0.000 0.891 264 G HN 1.523 nan 8.290 nan 0.000 0.515 265 H N -1.824 116.940 119.070 -0.510 0.000 3.140 265 H HA 0.678 5.233 4.556 -0.002 0.000 0.336 265 H C -1.683 173.556 175.328 -0.148 0.000 1.142 265 H CA -0.977 54.819 56.048 -0.419 0.000 1.308 265 H CB 0.641 29.875 29.762 -0.880 0.000 1.970 265 H HN 0.505 nan 8.280 nan 0.000 0.521 266 L N 2.026 123.265 121.223 0.027 0.000 2.333 266 L HA 0.473 4.812 4.340 -0.002 0.000 0.269 266 L C 0.152 177.033 176.870 0.018 0.000 1.010 266 L CA -0.977 53.878 54.840 0.025 0.000 0.818 266 L CB 2.174 44.239 42.059 0.012 0.000 1.306 266 L HN 0.715 nan 8.230 nan 0.000 0.430 267 E N 1.036 121.266 120.200 0.050 0.000 2.227 267 E HA 0.390 4.739 4.350 -0.002 0.000 0.282 267 E C -0.916 175.701 176.600 0.029 0.000 1.015 267 E CA 0.031 56.455 56.400 0.041 0.000 0.823 267 E CB 1.947 31.691 29.700 0.074 0.000 1.081 267 E HN 0.485 nan 8.360 nan 0.000 0.396 268 T N 0.835 115.406 114.554 0.029 0.000 2.821 268 T HA 0.620 4.969 4.350 -0.002 0.000 0.306 268 T C -1.515 173.206 174.700 0.035 0.000 1.313 268 T CA -0.360 61.758 62.100 0.030 0.000 1.012 268 T CB 1.442 70.334 68.868 0.040 0.000 1.298 268 T HN 0.486 nan 8.240 nan 0.000 0.502 269 A N 1.788 124.624 122.820 0.028 0.000 2.288 269 A HA 0.846 5.165 4.320 -0.002 0.000 0.328 269 A C 0.243 177.844 177.584 0.028 0.000 1.123 269 A CA 0.077 52.130 52.037 0.027 0.000 0.861 269 A CB 0.159 19.167 19.000 0.014 0.000 1.272 269 A HN 1.048 nan 8.150 nan 0.000 0.490 270 D N -1.297 119.124 120.400 0.035 0.000 3.955 270 D HA -0.197 4.442 4.640 -0.002 0.000 0.142 270 D C -1.810 174.538 176.300 0.080 0.000 0.877 270 D CA 1.784 55.804 54.000 0.034 0.000 1.100 270 D CB -2.301 38.485 40.800 -0.022 0.000 0.533 270 D HN 0.382 nan 8.370 nan 0.000 0.546 271 P HA 0.104 nan 4.420 nan 0.000 0.239 271 P C 0.225 177.517 177.300 -0.012 0.000 1.188 271 P CA 1.184 64.240 63.100 -0.074 0.000 0.794 271 P CB 0.374 31.859 31.700 -0.357 0.000 0.937 272 T N -0.925 113.675 114.554 0.078 0.000 3.029 272 T HA 0.424 4.773 4.350 -0.002 0.000 0.346 272 T C 0.258 175.010 174.700 0.086 0.000 1.211 272 T CA 0.219 62.365 62.100 0.077 0.000 1.009 272 T CB -0.882 68.067 68.868 0.136 0.000 1.084 272 T HN -0.080 nan 8.240 nan 0.000 0.536 273 T N 2.336 116.923 114.554 0.055 0.000 5.257 273 T HA -0.017 4.332 4.350 -0.002 0.000 0.266 273 T C 1.338 176.062 174.700 0.041 0.000 2.220 273 T CA 0.937 63.069 62.100 0.052 0.000 3.787 273 T CB -1.504 67.411 68.868 0.078 0.000 0.133 273 T HN 1.358 nan 8.240 nan 0.000 0.312 274 G N 1.866 110.685 108.800 0.031 0.000 2.530 274 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.247 274 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.247 274 G C 0.077 174.996 174.900 0.032 0.000 1.067 274 G CA 1.634 46.747 45.100 0.022 0.000 0.650 274 G HN 1.108 nan 8.290 nan 0.000 0.531 275 K N 1.339 121.765 120.400 0.044 0.000 2.401 275 K HA 0.485 4.804 4.320 -0.002 0.000 0.278 275 K C 0.417 177.049 176.600 0.053 0.000 1.018 275 K CA 0.319 56.635 56.287 0.049 0.000 0.981 275 K CB 0.764 33.298 32.500 0.058 0.000 0.933 275 K HN 0.478 nan 8.250 nan 0.000 0.477 276 T N 1.008 115.590 114.554 0.046 0.000 2.814 276 T HA 0.352 4.701 4.350 -0.002 0.000 0.297 276 T C 0.222 174.949 174.700 0.046 0.000 0.956 276 T CA -0.709 61.418 62.100 0.044 0.000 1.123 276 T CB 0.262 69.154 68.868 0.039 0.000 0.902 276 T HN 0.521 nan 8.240 nan 0.000 0.528 277 V N 2.288 122.228 119.914 0.044 0.000 3.158 277 V HA 0.699 4.819 4.120 -0.002 0.000 0.315 277 V C -0.200 175.904 176.094 0.016 0.000 1.148 277 V CA -1.433 60.885 62.300 0.031 0.000 1.042 277 V CB 1.706 33.554 31.823 0.043 0.000 1.101 277 V HN 0.903 nan 8.190 nan 0.000 0.448 278 I N 2.126 122.698 120.570 0.003 0.000 2.390 278 I HA 0.340 4.509 4.170 -0.002 0.000 0.283 278 I C -0.560 175.557 176.117 0.001 0.000 1.016 278 I CA -0.391 60.881 61.300 -0.046 0.000 1.151 278 I CB 1.564 39.497 38.000 -0.111 0.000 1.293 278 I HN 0.442 nan 8.210 nan 0.000 0.458 279 L N 6.535 127.736 121.223 -0.037 0.000 2.433 279 L HA 0.192 4.531 4.340 -0.002 0.000 0.275 279 L C -0.790 176.047 176.870 -0.055 0.000 1.128 279 L CA 0.248 55.110 54.840 0.036 0.000 0.875 279 L CB -0.034 42.067 42.059 0.070 0.000 1.171 279 L HN 0.436 nan 8.230 nan 0.000 0.463 280 F N 4.309 124.252 119.950 -0.012 0.000 2.308 280 F HA 0.279 4.805 4.527 -0.002 0.000 0.370 280 F C 0.179 175.977 175.800 -0.003 0.000 1.100 280 F CA -0.801 57.176 58.000 -0.038 0.000 1.108 280 F CB 0.478 39.429 39.000 -0.080 0.000 1.293 280 F HN 0.272 nan 8.300 nan 0.000 0.478 281 Y N 0.220 120.540 120.300 0.034 0.000 2.342 281 Y HA 0.795 5.344 4.550 -0.001 0.000 0.334 281 Y C -0.379 175.559 175.900 0.063 0.000 1.067 281 Y CA -1.213 56.882 58.100 -0.008 0.000 1.128 281 Y CB 0.910 39.304 38.460 -0.111 0.000 1.200 281 Y HN 0.329 nan 8.280 nan 0.000 0.464 282 E N 4.369 124.667 120.200 0.165 0.000 2.272 282 E HA 0.332 4.681 4.350 -0.002 0.000 0.269 282 E C -2.943 173.760 176.600 0.171 0.000 0.877 282 E CA -2.421 54.054 56.400 0.125 0.000 0.755 282 E CB 2.386 32.167 29.700 0.136 0.000 1.192 282 E HN 0.479 nan 8.360 nan 0.000 0.422 283 P HA 0.046 nan 4.420 nan 0.000 0.268 283 P C -0.099 177.290 177.300 0.148 0.000 1.204 283 P CA -0.199 62.986 63.100 0.142 0.000 0.768 283 P CB 0.665 32.431 31.700 0.109 0.000 0.842 284 V N 4.366 124.387 119.914 0.178 0.000 2.364 284 V HA 0.049 4.168 4.120 -0.002 0.000 0.272 284 V C 1.966 178.127 176.094 0.110 0.000 1.036 284 V CA 0.016 62.413 62.300 0.163 0.000 0.880 284 V CB 0.513 32.463 31.823 0.212 0.000 0.991 284 V HN 0.667 nan 8.190 nan 0.000 0.460 285 E N 3.001 123.249 120.200 0.080 0.000 2.026 285 E HA -0.195 4.154 4.350 -0.002 0.000 0.206 285 E C 1.125 177.744 176.600 0.031 0.000 1.028 285 E CA 1.794 58.226 56.400 0.054 0.000 0.845 285 E CB -0.033 29.693 29.700 0.043 0.000 0.772 285 E HN 0.863 nan 8.360 nan 0.000 0.462 286 T N -1.579 112.983 114.554 0.014 0.000 2.759 286 T HA 0.287 4.636 4.350 -0.002 0.000 0.273 286 T C 0.773 175.385 174.700 -0.145 0.000 0.938 286 T CA 0.298 62.378 62.100 -0.034 0.000 1.197 286 T CB 0.513 69.383 68.868 0.003 0.000 0.887 286 T HN 0.439 nan 8.240 nan 0.000 0.540 287 G N 2.966 111.703 108.800 -0.106 0.000 2.284 287 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.201 287 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.201 287 G C -0.011 174.989 174.900 0.168 0.000 0.998 287 G CA -0.179 44.843 45.100 -0.130 0.000 0.651 287 G HN 0.891 nan 8.290 nan 0.000 0.489 288 D N -0.202 120.280 120.400 0.138 0.000 2.802 288 D HA -0.134 4.505 4.640 -0.002 0.000 0.229 288 D C 0.357 176.850 176.300 0.322 0.000 1.203 288 D CA 1.248 55.357 54.000 0.181 0.000 0.712 288 D CB -1.258 39.617 40.800 0.125 0.000 0.973 288 D HN 0.565 nan 8.370 nan 0.000 0.407 289 F N -0.424 119.544 119.950 0.030 0.000 2.461 289 F HA 0.674 5.200 4.527 -0.002 0.000 0.337 289 F C 0.869 176.687 175.800 0.030 0.000 1.079 289 F CA -1.039 56.973 58.000 0.020 0.000 1.032 289 F CB 1.204 40.223 39.000 0.032 0.000 1.327 289 F HN 0.074 nan 8.300 nan 0.000 0.491 290 A N 1.601 124.500 122.820 0.133 0.000 2.359 290 A HA 0.499 4.818 4.320 -0.002 0.000 0.303 290 A C -1.632 175.961 177.584 0.014 0.000 1.066 290 A CA -0.422 51.661 52.037 0.077 0.000 0.730 290 A CB 0.603 19.595 19.000 -0.013 0.000 1.211 290 A HN 0.598 nan 8.150 nan 0.000 0.439 291 F N 3.286 123.204 119.950 -0.054 0.000 2.427 291 F HA 0.531 5.057 4.527 -0.001 0.000 0.352 291 F C -0.269 175.423 175.800 -0.180 0.000 1.100 291 F CA 0.043 57.953 58.000 -0.151 0.000 1.191 291 F CB 1.232 40.202 39.000 -0.051 0.000 1.128 291 F HN 0.290 nan 8.300 nan 0.000 0.533 292 V N 8.249 127.597 119.914 -0.943 0.000 2.305 292 V HA 0.200 4.319 4.120 -0.002 0.000 0.275 292 V C -0.015 175.696 176.094 -0.638 0.000 1.020 292 V CA -0.850 61.023 62.300 -0.711 0.000 0.811 292 V CB 1.054 32.117 31.823 -1.267 0.000 1.031 292 V HN 0.647 nan 8.190 nan 0.000 0.439 293 L N 5.067 126.202 121.223 -0.147 0.000 2.456 293 L HA 0.371 4.710 4.340 -0.002 0.000 0.277 293 L C 0.369 177.206 176.870 -0.054 0.000 1.124 293 L CA 0.174 54.996 54.840 -0.029 0.000 0.880 293 L CB 1.022 43.157 42.059 0.126 0.000 1.192 293 L HN 0.691 nan 8.230 nan 0.000 0.463 294 V N 5.624 125.401 119.914 -0.229 0.000 2.461 294 V HA 0.489 4.608 4.120 -0.002 0.000 0.275 294 V C -0.127 175.834 176.094 -0.222 0.000 1.047 294 V CA -0.093 62.056 62.300 -0.251 0.000 0.955 294 V CB 1.789 33.256 31.823 -0.594 0.000 0.988 294 V HN 0.440 nan 8.190 nan 0.000 0.471 295 V N 6.806 126.652 119.914 -0.112 0.000 2.569 295 V HA 0.436 4.555 4.120 -0.002 0.000 0.301 295 V C -2.533 173.471 176.094 -0.150 0.000 1.044 295 V CA -1.781 60.395 62.300 -0.206 0.000 0.874 295 V CB 2.743 34.340 31.823 -0.377 0.000 1.002 295 V HN 0.912 nan 8.190 nan 0.000 0.424 296 P HA 0.151 nan 4.420 nan 0.000 0.269 296 P C 0.460 177.734 177.300 -0.044 0.000 1.252 296 P CA -0.161 62.923 63.100 -0.027 0.000 0.780 296 P CB 0.803 32.522 31.700 0.033 0.000 0.829 297 K N 5.006 125.404 120.400 -0.003 0.000 2.052 297 K HA -0.276 4.044 4.320 -0.002 0.000 0.215 297 K C 1.288 177.913 176.600 0.041 0.000 1.053 297 K CA 2.192 58.490 56.287 0.018 0.000 0.934 297 K CB -0.709 31.821 32.500 0.050 0.000 0.717 297 K HN 0.378 nan 8.250 nan 0.000 0.450 298 E N -0.050 120.184 120.200 0.057 0.000 2.153 298 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 298 E C 1.975 178.644 176.600 0.115 0.000 0.988 298 E CA 1.524 57.972 56.400 0.080 0.000 0.811 298 E CB -0.065 29.678 29.700 0.073 0.000 0.746 298 E HN 0.525 nan 8.360 nan 0.000 0.466 299 E N 0.225 120.503 120.200 0.130 0.000 2.152 299 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 299 E C 2.052 178.934 176.600 0.471 0.000 0.983 299 E CA 0.464 57.032 56.400 0.280 0.000 0.818 299 E CB -0.032 29.892 29.700 0.372 0.000 0.758 299 E HN 0.270 nan 8.360 nan 0.000 0.467 300 M N 0.657 120.375 119.600 0.196 0.000 2.086 300 M HA -0.145 4.334 4.480 -0.002 0.000 0.261 300 M C 2.012 178.487 176.300 0.292 0.000 1.067 300 M CA 1.349 56.809 55.300 0.267 0.000 1.116 300 M CB -0.179 32.408 32.600 -0.022 0.000 1.348 300 M HN 0.153 nan 8.290 nan 0.000 0.407 301 L N -0.361 120.976 121.223 0.191 0.000 2.642 301 L HA -0.129 4.210 4.340 -0.002 0.000 0.236 301 L C 2.113 179.064 176.870 0.136 0.000 1.169 301 L CA 0.242 55.172 54.840 0.151 0.000 0.851 301 L CB -0.820 41.309 42.059 0.116 0.000 0.968 301 L HN 0.295 nan 8.230 nan 0.000 0.453 302 A N -0.384 122.539 122.820 0.171 0.000 2.085 302 A HA 0.206 4.525 4.320 -0.002 0.000 0.208 302 A C 2.298 179.923 177.584 0.068 0.000 1.191 302 A CA 0.734 52.838 52.037 0.111 0.000 0.799 302 A CB -0.341 18.727 19.000 0.112 0.000 0.877 302 A HN 0.351 nan 8.150 nan 0.000 0.473 303 G N 0.114 108.969 108.800 0.092 0.000 2.448 303 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.218 303 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.218 303 G C 1.414 176.340 174.900 0.044 0.000 1.135 303 G CA 1.301 46.409 45.100 0.013 0.000 0.784 303 G HN 0.294 nan 8.290 nan 0.000 0.543 304 V N 1.935 121.900 119.914 0.084 0.000 2.252 304 V HA -0.216 3.903 4.120 -0.002 0.000 0.249 304 V C 3.310 179.428 176.094 0.040 0.000 1.056 304 V CA 2.019 64.359 62.300 0.065 0.000 1.022 304 V CB -1.457 30.412 31.823 0.076 0.000 0.641 304 V HN 0.460 nan 8.190 nan 0.000 0.445 305 A N 0.584 123.427 122.820 0.040 0.000 1.906 305 A HA -0.264 4.055 4.320 -0.002 0.000 0.222 305 A C 1.182 178.774 177.584 0.013 0.000 1.282 305 A CA 2.499 54.551 52.037 0.025 0.000 0.675 305 A CB -0.875 18.140 19.000 0.025 0.000 0.838 305 A HN 0.685 nan 8.150 nan 0.000 0.469 306 D N 0.000 120.402 120.400 0.003 0.000 6.856 306 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 306 D CA 0.000 53.995 54.000 -0.007 0.000 0.868 306 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 306 D HN 0.000 nan 8.370 nan 0.000 0.683