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_B 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 EMLAGVADLR E 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 0.000 176.466 176.600 -0.224 0.000 1.382 39 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 39 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 40 K N 0.795 120.997 120.400 -0.331 0.000 5.226 40 K HA -0.214 4.110 4.320 0.005 0.000 0.572 40 K C 0.997 177.599 176.600 0.003 0.000 2.579 40 K CA 1.288 57.508 56.287 -0.111 0.000 2.030 40 K CB -0.630 31.817 32.500 -0.089 0.000 2.527 40 K HN 1.331 nan 8.250 nan 0.000 0.150 41 L N -2.585 118.660 121.223 0.037 0.000 5.465 41 L HA -0.398 3.945 4.340 0.005 0.000 0.446 41 L C 1.347 178.253 176.870 0.060 0.000 0.961 41 L CA 2.726 57.589 54.840 0.038 0.000 1.155 41 L CB -1.873 40.195 42.059 0.015 0.000 1.456 41 L HN 0.798 nan 8.230 nan 0.000 0.681 42 A N -1.512 121.370 122.820 0.104 0.000 1.935 42 A HA 0.121 4.444 4.320 0.005 0.000 0.214 42 A C 1.828 179.564 177.584 0.254 0.000 1.178 42 A CA 1.289 53.425 52.037 0.165 0.000 0.640 42 A CB -0.650 18.468 19.000 0.197 0.000 0.825 42 A HN 0.568 nan 8.150 nan 0.000 0.447 43 Y N 0.123 120.434 120.300 0.018 0.000 2.200 43 Y HA -0.185 4.368 4.550 0.005 0.000 0.290 43 Y C 2.639 178.502 175.900 -0.063 0.000 1.137 43 Y CA 1.314 59.424 58.100 0.016 0.000 1.163 43 Y CB -0.876 37.600 38.460 0.027 0.000 0.988 43 Y HN 0.457 nan 8.280 nan 0.000 0.518 44 Q N -0.003 119.884 119.800 0.145 0.000 2.061 44 Q HA -0.313 4.030 4.340 0.005 0.000 0.204 44 Q C 2.376 178.357 176.000 -0.031 0.000 0.984 44 Q CA 2.053 57.889 55.803 0.054 0.000 0.846 44 Q CB -0.181 28.583 28.738 0.044 0.000 0.902 44 Q HN 0.556 nan 8.270 nan 0.000 0.421 45 Q N -0.497 119.282 119.800 -0.034 0.000 2.062 45 Q HA -0.232 4.111 4.340 0.005 0.000 0.209 45 Q C 2.122 178.018 176.000 -0.173 0.000 0.996 45 Q CA 2.198 57.952 55.803 -0.082 0.000 0.859 45 Q CB -0.090 28.618 28.738 -0.050 0.000 0.920 45 Q HN 0.312 nan 8.270 nan 0.000 0.415 46 S N -0.401 115.119 115.700 -0.300 0.000 2.351 46 S HA -0.167 4.306 4.470 0.005 0.000 0.220 46 S C 1.992 176.285 174.600 -0.512 0.000 1.035 46 S CA 1.401 59.253 58.200 -0.580 0.000 1.031 46 S CB -0.499 61.879 63.200 -1.370 0.000 0.928 46 S HN 0.304 nan 8.310 nan 0.000 0.433 47 V N 1.748 121.405 119.914 -0.428 0.000 2.313 47 V HA -0.275 3.848 4.120 0.005 0.000 0.253 47 V C 2.528 178.579 176.094 -0.071 0.000 1.070 47 V CA 2.361 64.606 62.300 -0.091 0.000 1.057 47 V CB -0.753 31.100 31.823 0.050 0.000 0.653 47 V HN 0.427 nan 8.190 nan 0.000 0.450 48 E N -0.346 119.795 120.200 -0.098 0.000 2.028 48 E HA -0.219 4.134 4.350 0.005 0.000 0.190 48 E C 2.123 178.648 176.600 -0.126 0.000 0.984 48 E CA 1.772 58.117 56.400 -0.090 0.000 0.800 48 E CB -0.396 29.251 29.700 -0.089 0.000 0.758 48 E HN 0.495 nan 8.360 nan 0.000 0.448 49 M N 0.274 119.784 119.600 -0.150 0.000 2.151 49 M HA -0.310 4.173 4.480 0.005 0.000 0.256 49 M C 2.133 178.378 176.300 -0.092 0.000 1.072 49 M CA 2.729 57.933 55.300 -0.160 0.000 1.090 49 M CB -0.477 32.057 32.600 -0.111 0.000 1.294 49 M HN 0.196 nan 8.290 nan 0.000 0.415 50 A N -0.956 121.863 122.820 -0.001 0.000 1.903 50 A HA -0.253 4.070 4.320 0.005 0.000 0.219 50 A C 2.245 179.809 177.584 -0.033 0.000 1.191 50 A CA 2.576 54.682 52.037 0.115 0.000 0.638 50 A CB -1.537 17.587 19.000 0.207 0.000 0.823 50 A HN 0.680 nan 8.150 nan 0.000 0.451 51 S N -0.223 115.452 115.700 -0.043 0.000 2.359 51 S HA -0.276 4.197 4.470 0.005 0.000 0.222 51 S C 2.178 176.696 174.600 -0.137 0.000 1.038 51 S CA 1.818 59.983 58.200 -0.059 0.000 1.051 51 S CB -0.603 62.562 63.200 -0.057 0.000 0.944 51 S HN 0.694 nan 8.310 nan 0.000 0.433 52 N N -0.035 118.532 118.700 -0.222 0.000 2.037 52 N HA -0.156 4.587 4.740 0.005 0.000 0.196 52 N C 1.676 176.951 175.510 -0.392 0.000 1.034 52 N CA 2.188 55.043 53.050 -0.325 0.000 0.861 52 N CB -0.657 37.565 38.487 -0.443 0.000 1.039 52 N HN 0.646 nan 8.380 nan 0.000 0.427 53 Y N 1.090 121.139 120.300 -0.419 0.000 2.145 53 Y HA -0.129 4.424 4.550 0.005 0.000 0.286 53 Y C 2.549 178.201 175.900 -0.413 0.000 1.145 53 Y CA 1.105 58.843 58.100 -0.603 0.000 1.148 53 Y CB -0.582 37.084 38.460 -1.323 0.000 0.981 53 Y HN 0.110 nan 8.280 nan 0.000 0.507 54 A N 1.100 123.755 122.820 -0.274 0.000 1.882 54 A HA -0.394 3.929 4.320 0.005 0.000 0.220 54 A C 1.886 179.535 177.584 0.108 0.000 1.253 54 A CA 2.803 54.883 52.037 0.070 0.000 0.664 54 A CB -1.409 17.646 19.000 0.092 0.000 0.838 54 A HN 0.680 nan 8.150 nan 0.000 0.460 55 N N -0.726 117.976 118.700 0.003 0.000 2.104 55 N HA -0.206 4.537 4.740 0.005 0.000 0.190 55 N C 2.054 177.548 175.510 -0.027 0.000 1.024 55 N CA 1.455 54.502 53.050 -0.005 0.000 0.853 55 N CB -0.252 38.204 38.487 -0.052 0.000 1.008 55 N HN 0.676 nan 8.380 nan 0.000 0.424 56 Q N 0.119 119.849 119.800 -0.116 0.000 2.096 56 Q HA -0.147 4.196 4.340 0.005 0.000 0.204 56 Q C 1.523 177.399 176.000 -0.207 0.000 0.982 56 Q CA 1.395 57.067 55.803 -0.218 0.000 0.850 56 Q CB -0.224 28.288 28.738 -0.377 0.000 0.901 56 Q HN 0.454 nan 8.270 nan 0.000 0.422 57 F N 0.434 120.415 119.950 0.052 0.000 2.365 57 F HA -0.153 4.377 4.527 0.005 0.000 0.300 57 F C 1.872 177.717 175.800 0.075 0.000 1.090 57 F CA 0.827 58.880 58.000 0.088 0.000 1.408 57 F CB -0.030 39.063 39.000 0.154 0.000 1.060 57 F HN 0.089 nan 8.300 nan 0.000 0.534 58 D N 0.198 120.716 120.400 0.195 0.000 2.117 58 D HA -0.134 4.509 4.640 0.005 0.000 0.198 58 D C 2.310 178.656 176.300 0.076 0.000 0.982 58 D CA 1.212 55.290 54.000 0.130 0.000 0.828 58 D CB -0.258 40.599 40.800 0.095 0.000 0.967 58 D HN 0.103 nan 8.370 nan 0.000 0.464 59 A N 1.051 123.892 122.820 0.034 0.000 1.916 59 A HA -0.341 3.982 4.320 0.005 0.000 0.224 59 A C 1.895 179.493 177.584 0.023 0.000 1.366 59 A CA 2.613 54.656 52.037 0.009 0.000 0.692 59 A CB -1.016 17.970 19.000 -0.022 0.000 0.841 59 A HN 0.377 nan 8.150 nan 0.000 0.480 60 D N -0.861 119.575 120.400 0.058 0.000 2.091 60 D HA -0.085 4.558 4.640 0.005 0.000 0.199 60 D C 2.114 178.431 176.300 0.029 0.000 0.980 60 D CA 1.661 55.700 54.000 0.066 0.000 0.831 60 D CB -0.393 40.492 40.800 0.142 0.000 0.987 60 D HN 0.548 nan 8.370 nan 0.000 0.460 61 M N 0.799 120.461 119.600 0.102 0.000 2.202 61 M HA -0.156 4.328 4.480 0.005 0.000 0.262 61 M C 2.263 178.588 176.300 0.041 0.000 1.063 61 M CA 1.206 56.583 55.300 0.130 0.000 1.097 61 M CB -0.109 32.622 32.600 0.220 0.000 1.382 61 M HN -0.105 nan 8.290 nan 0.000 0.413 62 K N 0.666 121.083 120.400 0.029 0.000 2.031 62 K HA -0.047 4.276 4.320 0.005 0.000 0.205 62 K C 2.031 178.600 176.600 -0.053 0.000 1.049 62 K CA 1.288 57.581 56.287 0.010 0.000 0.939 62 K CB -0.097 32.414 32.500 0.020 0.000 0.717 62 K HN 0.235 nan 8.250 nan 0.000 0.438 63 A N 1.616 124.394 122.820 -0.070 0.000 1.908 63 A HA -0.206 4.117 4.320 0.005 0.000 0.218 63 A C 1.823 179.300 177.584 -0.177 0.000 1.181 63 A CA 1.812 53.792 52.037 -0.095 0.000 0.627 63 A CB -0.760 18.200 19.000 -0.068 0.000 0.818 63 A HN 0.384 nan 8.150 nan 0.000 0.445 64 N N -0.111 118.403 118.700 -0.310 0.000 2.069 64 N HA -0.165 4.578 4.740 0.005 0.000 0.191 64 N C 1.607 176.818 175.510 -0.497 0.000 1.031 64 N CA 1.650 54.357 53.050 -0.571 0.000 0.852 64 N CB -0.633 37.106 38.487 -1.247 0.000 1.018 64 N HN 0.416 nan 8.380 nan 0.000 0.423 65 L N 1.261 122.265 121.223 -0.365 0.000 2.131 65 L HA 0.003 4.346 4.340 0.005 0.000 0.210 65 L C 2.021 178.854 176.870 -0.061 0.000 1.092 65 L CA 1.398 56.204 54.840 -0.057 0.000 0.759 65 L CB -1.031 41.091 42.059 0.106 0.000 0.903 65 L HN 0.132 nan 8.230 nan 0.000 0.435 66 A N -0.439 122.330 122.820 -0.085 0.000 1.972 66 A HA -0.141 4.182 4.320 0.005 0.000 0.219 66 A C 2.256 179.792 177.584 -0.081 0.000 1.169 66 A CA 1.835 53.833 52.037 -0.065 0.000 0.635 66 A CB -0.687 18.276 19.000 -0.060 0.000 0.810 66 A HN 0.525 nan 8.150 nan 0.000 0.446 67 I N -0.442 120.057 120.570 -0.119 0.000 2.163 67 I HA -0.248 3.925 4.170 0.005 0.000 0.240 67 I C 3.029 179.077 176.117 -0.115 0.000 1.081 67 I CA 1.061 62.286 61.300 -0.124 0.000 1.353 67 I CB -0.492 37.414 38.000 -0.158 0.000 1.054 67 I HN 0.347 nan 8.210 nan 0.000 0.407 68 A N 0.948 123.700 122.820 -0.114 0.000 1.883 68 A HA -0.243 4.080 4.320 0.005 0.000 0.217 68 A C 2.369 179.913 177.584 -0.067 0.000 1.186 68 A CA 1.747 53.725 52.037 -0.098 0.000 0.624 68 A CB -0.707 18.267 19.000 -0.044 0.000 0.822 68 A HN 0.292 nan 8.150 nan 0.000 0.444 69 R N -0.995 119.480 120.500 -0.041 0.000 2.122 69 R HA -0.147 4.196 4.340 0.005 0.000 0.236 69 R C 2.383 178.660 176.300 -0.039 0.000 1.129 69 R CA 2.262 58.345 56.100 -0.029 0.000 0.925 69 R CB -1.126 29.166 30.300 -0.015 0.000 0.850 69 R HN 0.550 nan 8.270 nan 0.000 0.431 70 T N 1.327 115.852 114.554 -0.048 0.000 2.699 70 T HA -0.166 4.187 4.350 0.005 0.000 0.268 70 T C 1.864 176.532 174.700 -0.053 0.000 1.036 70 T CA 1.487 63.558 62.100 -0.047 0.000 1.147 70 T CB -0.246 68.588 68.868 -0.056 0.000 0.862 70 T HN 0.178 nan 8.240 nan 0.000 0.446 71 I N 1.670 122.196 120.570 -0.073 0.000 2.151 71 I HA -0.249 3.924 4.170 0.005 0.000 0.243 71 I C 2.862 178.944 176.117 -0.059 0.000 1.080 71 I CA 1.828 63.079 61.300 -0.081 0.000 1.339 71 I CB -0.567 37.363 38.000 -0.117 0.000 1.039 71 I HN 0.403 nan 8.210 nan 0.000 0.409 72 S N -0.108 115.556 115.700 -0.060 0.000 2.345 72 S HA -0.153 4.320 4.470 0.005 0.000 0.219 72 S C 1.977 176.574 174.600 -0.006 0.000 1.031 72 S CA 1.557 59.727 58.200 -0.050 0.000 0.984 72 S CB -1.019 62.132 63.200 -0.083 0.000 0.874 72 S HN 0.358 nan 8.310 nan 0.000 0.451 73 T N 2.447 116.998 114.554 -0.005 0.000 2.802 73 T HA -0.137 4.216 4.350 0.005 0.000 0.269 73 T C 1.801 176.523 174.700 0.037 0.000 1.062 73 T CA 2.027 64.137 62.100 0.016 0.000 1.133 73 T CB -1.129 67.744 68.868 0.007 0.000 0.852 73 T HN 0.705 nan 8.240 nan 0.000 0.485 74 T N 2.698 117.267 114.554 0.025 0.000 2.623 74 T HA -0.012 4.341 4.350 0.005 0.000 0.254 74 T C 2.072 176.849 174.700 0.127 0.000 1.075 74 T CA 0.924 63.047 62.100 0.038 0.000 1.177 74 T CB -0.425 68.426 68.868 -0.028 0.000 0.869 74 T HN 0.140 nan 8.240 nan 0.000 0.403 75 M N 1.669 121.362 119.600 0.154 0.000 2.146 75 M HA -0.234 4.249 4.480 0.005 0.000 0.251 75 M C 2.138 178.617 176.300 0.297 0.000 1.083 75 M CA 1.730 57.220 55.300 0.318 0.000 1.076 75 M CB -1.418 31.357 32.600 0.293 0.000 1.332 75 M HN 0.438 nan 8.290 nan 0.000 0.400 76 E N -0.461 119.845 120.200 0.176 0.000 2.130 76 E HA -0.138 4.215 4.350 0.005 0.000 0.196 76 E C 1.736 178.425 176.600 0.149 0.000 0.998 76 E CA 1.560 58.045 56.400 0.141 0.000 0.806 76 E CB -0.119 29.630 29.700 0.080 0.000 0.738 76 E HN 0.459 nan 8.360 nan 0.000 0.459 77 S N -0.244 115.551 115.700 0.159 0.000 2.575 77 S HA -0.014 4.460 4.470 0.005 0.000 0.215 77 S C -0.103 174.628 174.600 0.217 0.000 0.966 77 S CA -0.244 58.044 58.200 0.147 0.000 0.911 77 S CB 0.101 63.367 63.200 0.110 0.000 0.780 77 S HN 0.233 nan 8.310 nan 0.000 0.514 78 Y N 2.849 123.208 120.300 0.098 0.000 2.907 78 Y HA 0.430 4.982 4.550 0.005 0.000 0.332 78 Y C 1.026 176.982 175.900 0.093 0.000 1.211 78 Y CA -1.789 56.375 58.100 0.108 0.000 1.387 78 Y CB -0.481 38.075 38.460 0.160 0.000 1.396 78 Y HN 0.021 nan 8.280 nan 0.000 0.519 79 E N 1.432 121.588 120.200 -0.073 0.000 2.045 79 E HA -0.239 4.114 4.350 0.005 0.000 0.212 79 E C 1.798 178.141 176.600 -0.429 0.000 1.039 79 E CA 3.137 59.422 56.400 -0.192 0.000 0.860 79 E CB -0.046 29.602 29.700 -0.087 0.000 0.776 79 E HN 0.709 nan 8.360 nan 0.000 0.467 80 T N 0.161 114.439 114.554 -0.460 0.000 2.701 80 T HA -0.328 4.025 4.350 0.005 0.000 0.265 80 T C 1.334 175.662 174.700 -0.619 0.000 1.032 80 T CA 2.275 64.110 62.100 -0.442 0.000 1.158 80 T CB -0.827 67.917 68.868 -0.207 0.000 0.854 80 T HN 0.624 nan 8.240 nan 0.000 0.463 81 A N 1.033 123.216 122.820 -1.061 0.000 2.816 81 A HA -0.209 4.114 4.320 0.005 0.000 0.270 81 A C 0.478 177.650 177.584 -0.686 0.000 1.413 81 A CA 0.953 52.392 52.037 -0.997 0.000 0.866 81 A CB -2.196 16.162 19.000 -1.070 0.000 1.032 81 A HN 0.668 nan 8.150 nan 0.000 0.642 82 D N -0.522 119.743 120.400 -0.224 0.000 2.417 82 D HA 0.243 4.886 4.640 0.005 0.000 0.250 82 D C 1.309 177.670 176.300 0.100 0.000 1.166 82 D CA -0.109 53.874 54.000 -0.028 0.000 0.881 82 D CB 0.443 41.298 40.800 0.092 0.000 1.164 82 D HN 0.457 nan 8.370 nan 0.000 0.467 83 R N 2.664 123.107 120.500 -0.095 0.000 2.090 83 R HA -0.056 4.287 4.340 0.005 0.000 0.228 83 R C 1.139 177.439 176.300 -0.000 0.000 1.110 83 R CA 0.975 56.892 56.100 -0.305 0.000 0.973 83 R CB 0.142 30.042 30.300 -0.667 0.000 0.869 83 R HN 0.599 nan 8.270 nan 0.000 0.440 84 D N 0.397 120.847 120.400 0.083 0.000 2.149 84 D HA -0.148 4.495 4.640 0.005 0.000 0.201 84 D C 1.618 178.029 176.300 0.186 0.000 0.972 84 D CA 0.894 54.990 54.000 0.161 0.000 0.835 84 D CB 0.027 40.908 40.800 0.134 0.000 0.966 84 D HN 0.336 nan 8.370 nan 0.000 0.476 85 E N 0.861 121.169 120.200 0.179 0.000 2.077 85 E HA -0.135 4.218 4.350 0.005 0.000 0.193 85 E C 2.137 178.843 176.600 0.177 0.000 0.989 85 E CA 0.794 57.294 56.400 0.166 0.000 0.800 85 E CB 0.075 29.894 29.700 0.198 0.000 0.746 85 E HN 0.128 nan 8.360 nan 0.000 0.452 86 A N 0.791 123.794 122.820 0.305 0.000 1.883 86 A HA -0.207 4.116 4.320 0.005 0.000 0.217 86 A C 2.141 179.908 177.584 0.306 0.000 1.186 86 A CA 1.386 53.630 52.037 0.345 0.000 0.624 86 A CB -0.709 18.698 19.000 0.678 0.000 0.822 86 A HN 0.223 nan 8.150 nan 0.000 0.444 87 L N -0.751 120.717 121.223 0.409 0.000 2.056 87 L HA -0.139 4.204 4.340 0.005 0.000 0.207 87 L C 2.551 179.574 176.870 0.255 0.000 1.078 87 L CA 1.026 56.112 54.840 0.410 0.000 0.749 87 L CB -0.560 41.787 42.059 0.480 0.000 0.901 87 L HN 0.410 nan 8.230 nan 0.000 0.433 88 L N -0.102 121.221 121.223 0.166 0.000 1.997 88 L HA -0.311 4.032 4.340 0.005 0.000 0.216 88 L C 2.593 179.425 176.870 -0.063 0.000 1.074 88 L CA 1.896 56.755 54.840 0.031 0.000 0.763 88 L CB -0.283 41.795 42.059 0.031 0.000 0.890 88 L HN 0.244 nan 8.230 nan 0.000 0.434 89 I N -0.270 120.283 120.570 -0.029 0.000 2.053 89 I HA -0.439 3.734 4.170 0.005 0.000 0.236 89 I C 2.564 178.613 176.117 -0.113 0.000 1.038 89 I CA 1.719 62.972 61.300 -0.078 0.000 1.304 89 I CB -0.567 37.389 38.000 -0.073 0.000 1.023 89 I HN 0.319 nan 8.210 nan 0.000 0.395 90 L N 0.180 121.375 121.223 -0.046 0.000 2.051 90 L HA -0.302 4.041 4.340 0.005 0.000 0.214 90 L C 2.632 179.339 176.870 -0.271 0.000 1.076 90 L CA 1.972 56.778 54.840 -0.058 0.000 0.758 90 L CB -0.919 41.217 42.059 0.127 0.000 0.890 90 L HN 0.468 nan 8.230 nan 0.000 0.433 91 E N 0.716 120.588 120.200 -0.547 0.000 2.072 91 E HA -0.208 4.145 4.350 0.005 0.000 0.191 91 E C 1.808 178.024 176.600 -0.640 0.000 0.985 91 E CA 1.505 57.206 56.400 -1.165 0.000 0.801 91 E CB 0.024 28.791 29.700 -1.554 0.000 0.750 91 E HN 0.611 nan 8.360 nan 0.000 0.452 92 N N 0.201 118.667 118.700 -0.391 0.000 2.188 92 N HA -0.102 4.641 4.740 0.005 0.000 0.184 92 N C 2.034 177.407 175.510 -0.228 0.000 1.018 92 N CA 0.784 53.670 53.050 -0.272 0.000 0.858 92 N CB -0.004 38.369 38.487 -0.190 0.000 0.989 92 N HN 0.115 nan 8.380 nan 0.000 0.426 93 L N 1.042 122.139 121.223 -0.210 0.000 1.989 93 L HA -0.164 4.179 4.340 0.005 0.000 0.211 93 L C 2.407 179.162 176.870 -0.191 0.000 1.071 93 L CA 0.844 55.576 54.840 -0.180 0.000 0.749 93 L CB -0.684 41.278 42.059 -0.162 0.000 0.890 93 L HN 0.321 nan 8.230 nan 0.000 0.431 94 L N 0.721 121.814 121.223 -0.218 0.000 2.051 94 L HA -0.281 4.063 4.340 0.005 0.000 0.214 94 L C 2.739 179.496 176.870 -0.189 0.000 1.076 94 L CA 2.198 56.922 54.840 -0.192 0.000 0.758 94 L CB -0.589 41.355 42.059 -0.192 0.000 0.890 94 L HN 0.407 nan 8.230 nan 0.000 0.433 95 R N -0.325 120.039 120.500 -0.225 0.000 2.100 95 R HA -0.162 4.181 4.340 0.005 0.000 0.220 95 R C 1.633 177.834 176.300 -0.165 0.000 1.091 95 R CA 1.507 57.492 56.100 -0.193 0.000 0.986 95 R CB -0.283 29.885 30.300 -0.220 0.000 0.888 95 R HN 0.287 nan 8.270 nan 0.000 0.444 96 D N 0.035 120.336 120.400 -0.165 0.000 2.352 96 D HA -0.008 4.635 4.640 0.005 0.000 0.232 96 D C -0.560 175.646 176.300 -0.156 0.000 1.055 96 D CA 0.363 54.275 54.000 -0.146 0.000 0.891 96 D CB 0.118 40.837 40.800 -0.134 0.000 0.897 96 D HN 0.130 nan 8.370 nan 0.000 0.529 97 N N 0.118 118.716 118.700 -0.171 0.000 2.726 97 N HA 0.106 4.849 4.740 0.005 0.000 0.253 97 N C -2.172 173.212 175.510 -0.211 0.000 1.530 97 N CA -0.868 52.071 53.050 -0.185 0.000 0.772 97 N CB 1.796 40.190 38.487 -0.157 0.000 1.220 97 N HN 0.100 nan 8.380 nan 0.000 0.508 98 P HA -0.112 nan 4.420 nan 0.000 0.222 98 P C 0.517 177.663 177.300 -0.257 0.000 1.147 98 P CA 1.269 64.207 63.100 -0.271 0.000 0.790 98 P CB 0.183 31.690 31.700 -0.321 0.000 0.780 99 H N -1.524 117.393 119.070 -0.256 0.000 2.539 99 H HA 0.214 4.773 4.556 0.005 0.000 0.267 99 H C 0.797 175.917 175.328 -0.348 0.000 0.982 99 H CA -0.599 55.153 56.048 -0.495 0.000 1.146 99 H CB -0.148 29.266 29.762 -0.581 0.000 1.382 99 H HN 0.102 nan 8.280 nan 0.000 0.577 100 L N 1.104 122.266 121.223 -0.101 0.000 2.325 100 L HA 0.083 4.426 4.340 0.005 0.000 0.279 100 L C 1.073 177.928 176.870 -0.024 0.000 1.054 100 L CA -0.266 54.545 54.840 -0.048 0.000 0.804 100 L CB 1.988 44.003 42.059 -0.073 0.000 1.200 100 L HN 0.297 nan 8.230 nan 0.000 0.436 101 L N 1.582 122.828 121.223 0.038 0.000 2.240 101 L HA 0.196 4.539 4.340 0.005 0.000 0.211 101 L C 0.646 177.520 176.870 0.005 0.000 1.106 101 L CA 0.857 55.732 54.840 0.058 0.000 0.793 101 L CB 0.297 42.435 42.059 0.131 0.000 0.927 101 L HN 0.825 nan 8.230 nan 0.000 0.446 102 G N -1.235 107.556 108.800 -0.016 0.000 2.489 102 G HA2 0.363 4.326 3.960 0.005 0.000 0.291 102 G HA3 0.363 4.326 3.960 0.005 0.000 0.291 102 G C -1.164 173.674 174.900 -0.104 0.000 1.487 102 G CA 0.055 45.060 45.100 -0.158 0.000 0.795 102 G HN 0.024 nan 8.290 nan 0.000 0.513 103 T N -1.797 112.676 114.554 -0.135 0.000 2.924 103 T HA 0.893 5.246 4.350 0.005 0.000 0.291 103 T C -0.747 173.957 174.700 0.005 0.000 1.045 103 T CA -0.732 61.263 62.100 -0.176 0.000 1.015 103 T CB 2.069 70.840 68.868 -0.162 0.000 1.103 103 T HN 1.936 nan 8.240 nan 0.000 0.496 104 Y N -1.768 118.544 120.300 0.020 0.000 2.677 104 Y HA 0.819 5.372 4.550 0.005 0.000 0.334 104 Y C -1.904 173.927 175.900 -0.115 0.000 1.196 104 Y CA -1.578 56.523 58.100 0.001 0.000 1.059 104 Y CB 0.640 39.179 38.460 0.133 0.000 1.315 104 Y HN 0.726 nan 8.280 nan 0.000 0.455 105 V N 0.808 120.745 119.914 0.038 0.000 3.049 105 V HA 0.968 5.091 4.120 0.005 0.000 0.309 105 V C -1.382 174.562 176.094 -0.250 0.000 1.148 105 V CA -0.285 61.917 62.300 -0.164 0.000 0.990 105 V CB 1.999 33.663 31.823 -0.265 0.000 1.039 105 V HN 1.575 nan 8.190 nan 0.000 0.430 106 A N 4.497 127.080 122.820 -0.395 0.000 2.437 106 A HA 0.871 5.194 4.320 0.005 0.000 0.293 106 A C -1.640 175.683 177.584 -0.434 0.000 1.038 106 A CA -0.308 51.563 52.037 -0.276 0.000 0.708 106 A CB 1.144 20.146 19.000 0.004 0.000 1.251 106 A HN 0.625 nan 8.150 nan 0.000 0.409 107 F N 1.472 121.433 119.950 0.018 0.000 2.508 107 F HA 0.425 4.955 4.527 0.005 0.000 0.325 107 F C 0.795 176.731 175.800 0.227 0.000 1.090 107 F CA -0.471 57.600 58.000 0.118 0.000 0.945 107 F CB 1.603 40.686 39.000 0.139 0.000 1.156 107 F HN 0.529 nan 8.300 nan 0.000 0.463 108 E N 2.893 123.383 120.200 0.484 0.000 2.467 108 E HA 0.015 4.368 4.350 0.005 0.000 0.264 108 E C -2.339 174.468 176.600 0.345 0.000 1.020 108 E CA -1.251 55.401 56.400 0.421 0.000 0.945 108 E CB -0.004 29.958 29.700 0.436 0.000 0.942 108 E HN 0.166 nan 8.360 nan 0.000 0.449 109 P HA -0.026 nan 4.420 nan 0.000 0.268 109 P C -0.327 177.091 177.300 0.197 0.000 1.204 109 P CA 0.262 63.496 63.100 0.223 0.000 0.768 109 P CB 0.350 32.157 31.700 0.178 0.000 0.842 110 D N 1.173 121.683 120.400 0.182 0.000 2.983 110 D HA -0.226 4.417 4.640 0.005 0.000 0.225 110 D C 0.933 177.312 176.300 0.131 0.000 1.174 110 D CA 1.508 55.587 54.000 0.131 0.000 0.831 110 D CB -1.292 39.566 40.800 0.097 0.000 1.104 110 D HN 0.497 nan 8.370 nan 0.000 0.421 111 A N -1.144 121.799 122.820 0.205 0.000 2.208 111 A HA 0.197 4.520 4.320 0.005 0.000 0.209 111 A C 1.630 179.293 177.584 0.132 0.000 1.161 111 A CA 0.694 52.878 52.037 0.245 0.000 0.782 111 A CB -0.153 19.100 19.000 0.422 0.000 0.816 111 A HN 0.424 nan 8.150 nan 0.000 0.477 112 F N 0.403 120.185 119.950 -0.280 0.000 2.478 112 F HA 0.084 4.614 4.527 0.005 0.000 0.260 112 F C 1.455 177.054 175.800 -0.334 0.000 0.974 112 F CA 0.576 58.194 58.000 -0.638 0.000 1.075 112 F CB 0.518 38.921 39.000 -0.995 0.000 1.165 112 F HN 0.285 nan 8.300 nan 0.000 0.692 113 D N -0.701 119.302 120.400 -0.661 0.000 2.398 113 D HA 0.201 4.844 4.640 0.005 0.000 0.210 113 D C 1.546 177.690 176.300 -0.261 0.000 1.094 113 D CA 0.817 54.445 54.000 -0.619 0.000 0.839 113 D CB 0.352 40.714 40.800 -0.730 0.000 0.963 113 D HN 0.592 nan 8.370 nan 0.000 0.506 114 G N 1.258 109.978 108.800 -0.134 0.000 2.179 114 G HA2 -0.346 3.617 3.960 0.005 0.000 0.260 114 G HA3 -0.346 3.617 3.960 0.005 0.000 0.260 114 G C 0.574 175.468 174.900 -0.010 0.000 0.977 114 G CA 0.398 45.471 45.100 -0.046 0.000 0.641 114 G HN 0.472 nan 8.290 nan 0.000 0.533 115 K N 0.430 120.831 120.400 0.002 0.000 2.814 115 K HA 0.300 4.623 4.320 0.005 0.000 0.213 115 K C 0.721 177.398 176.600 0.129 0.000 1.113 115 K CA -0.118 56.197 56.287 0.047 0.000 1.145 115 K CB 0.481 33.010 32.500 0.047 0.000 0.948 115 K HN 0.053 nan 8.250 nan 0.000 0.464 116 D N 2.081 122.559 120.400 0.129 0.000 2.191 116 D HA -0.219 4.424 4.640 0.005 0.000 0.195 116 D C 1.800 178.192 176.300 0.154 0.000 1.003 116 D CA 1.476 55.583 54.000 0.179 0.000 0.867 116 D CB 0.151 41.049 40.800 0.163 0.000 0.926 116 D HN 0.424 nan 8.370 nan 0.000 0.450 117 A N 0.283 123.151 122.820 0.080 0.000 1.930 117 A HA -0.097 4.226 4.320 0.005 0.000 0.215 117 A C 1.956 179.520 177.584 -0.033 0.000 1.176 117 A CA 1.038 53.095 52.037 0.033 0.000 0.632 117 A CB -0.411 18.597 19.000 0.013 0.000 0.819 117 A HN 0.128 nan 8.150 nan 0.000 0.445 118 E N -1.841 118.295 120.200 -0.106 0.000 2.510 118 E HA -0.117 4.236 4.350 0.005 0.000 0.202 118 E C 0.490 176.770 176.600 -0.532 0.000 1.072 118 E CA 0.854 57.071 56.400 -0.306 0.000 0.883 118 E CB -0.201 29.256 29.700 -0.405 0.000 0.818 118 E HN 0.855 nan 8.360 nan 0.000 0.548 119 Y N -1.967 118.268 120.300 -0.109 0.000 2.432 119 Y HA 0.090 4.643 4.550 0.005 0.000 0.252 119 Y C 0.914 176.725 175.900 -0.149 0.000 1.097 119 Y CA -0.369 57.593 58.100 -0.230 0.000 1.250 119 Y CB 0.937 39.175 38.460 -0.369 0.000 1.245 119 Y HN -0.228 nan 8.280 nan 0.000 0.522 120 T N 2.890 117.489 114.554 0.074 0.000 2.409 120 T HA -0.195 4.158 4.350 0.005 0.000 0.211 120 T C 0.548 175.288 174.700 0.066 0.000 1.195 120 T CA 1.510 63.658 62.100 0.079 0.000 3.342 120 T CB -0.902 67.993 68.868 0.045 0.000 0.851 120 T HN 0.632 nan 8.240 nan 0.000 0.302 121 N N 0.510 119.277 118.700 0.112 0.000 2.949 121 N HA -0.151 4.592 4.740 0.005 0.000 0.192 121 N C 0.311 175.885 175.510 0.105 0.000 0.979 121 N CA 1.202 54.312 53.050 0.101 0.000 1.027 121 N CB -1.604 36.919 38.487 0.059 0.000 0.992 121 N HN 0.755 nan 8.380 nan 0.000 0.567 122 S N 1.596 117.353 115.700 0.095 0.000 2.598 122 S HA 0.345 4.818 4.470 0.005 0.000 0.256 122 S C -2.312 172.402 174.600 0.190 0.000 1.350 122 S CA -0.708 57.556 58.200 0.106 0.000 0.984 122 S CB 0.062 63.311 63.200 0.081 0.000 0.930 122 S HN 0.099 nan 8.310 nan 0.000 0.577 123 P HA 0.198 nan 4.420 nan 0.000 0.265 123 P C 0.638 178.091 177.300 0.254 0.000 1.187 123 P CA 1.182 64.378 63.100 0.160 0.000 0.766 123 P CB 0.368 32.137 31.700 0.116 0.000 0.820 124 A N 1.139 124.038 122.820 0.132 0.000 3.829 124 A HA -0.251 4.072 4.320 0.005 0.000 0.264 124 A C 0.289 177.867 177.584 -0.009 0.000 0.998 124 A CA 1.542 53.599 52.037 0.033 0.000 1.270 124 A CB -2.843 16.155 19.000 -0.003 0.000 1.063 124 A HN 0.749 nan 8.150 nan 0.000 0.879 125 H N 0.198 119.329 119.070 0.101 0.000 2.570 125 H HA 0.644 5.203 4.556 0.005 0.000 0.342 125 H C 0.367 175.756 175.328 0.102 0.000 1.245 125 H CA -0.197 55.924 56.048 0.122 0.000 1.318 125 H CB 0.597 30.463 29.762 0.173 0.000 1.694 125 H HN 0.655 nan 8.280 nan 0.000 0.592 126 D N -1.463 119.090 120.400 0.254 0.000 2.727 126 D HA 0.251 4.894 4.640 0.005 0.000 0.264 126 D C 1.469 177.869 176.300 0.166 0.000 1.101 126 D CA -0.394 53.710 54.000 0.174 0.000 1.122 126 D CB -0.199 40.694 40.800 0.155 0.000 1.390 126 D HN 0.603 nan 8.370 nan 0.000 0.606 127 G N -0.143 108.730 108.800 0.122 0.000 2.907 127 G HA2 -0.426 3.537 3.960 0.005 0.000 0.235 127 G HA3 -0.426 3.537 3.960 0.005 0.000 0.235 127 G C 1.439 176.420 174.900 0.134 0.000 1.198 127 G CA 3.374 48.537 45.100 0.105 0.000 0.766 127 G HN 0.945 nan 8.290 nan 0.000 0.763 128 T N -0.312 114.336 114.554 0.157 0.000 2.896 128 T HA 0.115 4.468 4.350 0.005 0.000 0.270 128 T C 2.086 176.902 174.700 0.194 0.000 1.104 128 T CA 1.642 63.846 62.100 0.173 0.000 1.115 128 T CB -0.898 68.101 68.868 0.219 0.000 0.843 128 T HN 2.148 nan 8.240 nan 0.000 0.523 129 G N 1.696 110.630 108.800 0.223 0.000 2.258 129 G HA2 -0.311 3.652 3.960 0.005 0.000 0.274 129 G HA3 -0.311 3.652 3.960 0.005 0.000 0.274 129 G C 0.140 175.242 174.900 0.337 0.000 1.021 129 G CA 0.348 45.610 45.100 0.270 0.000 0.798 129 G HN 0.788 nan 8.290 nan 0.000 0.507 130 R N -1.257 119.427 120.500 0.307 0.000 2.637 130 R HA 0.407 4.750 4.340 0.005 0.000 0.269 130 R C 0.030 176.575 176.300 0.408 0.000 1.089 130 R CA -0.765 55.520 56.100 0.308 0.000 1.177 130 R CB 0.508 30.925 30.300 0.195 0.000 1.091 130 R HN 0.104 nan 8.270 nan 0.000 0.540 131 F N 2.676 122.751 119.950 0.209 0.000 2.462 131 F HA 0.120 4.650 4.527 0.005 0.000 0.360 131 F C 0.339 176.160 175.800 0.035 0.000 1.134 131 F CA -0.751 57.304 58.000 0.092 0.000 1.148 131 F CB 0.283 39.337 39.000 0.089 0.000 1.147 131 F HN 0.221 nan 8.300 nan 0.000 0.550 132 V N 4.857 124.612 119.914 -0.265 0.000 2.886 132 V HA 0.390 4.513 4.120 0.005 0.000 0.368 132 V C -2.985 172.904 176.094 -0.342 0.000 1.313 132 V CA -1.236 60.853 62.300 -0.351 0.000 1.491 132 V CB 0.182 31.734 31.823 -0.453 0.000 1.345 132 V HN 0.445 nan 8.190 nan 0.000 0.646 133 P HA 0.302 nan 4.420 nan 0.000 0.279 133 P C -1.300 175.970 177.300 -0.050 0.000 1.239 133 P CA 0.011 62.936 63.100 -0.292 0.000 0.789 133 P CB 1.082 32.566 31.700 -0.360 0.000 0.933 134 Y N 2.347 122.547 120.300 -0.167 0.000 2.594 134 Y HA 0.380 4.933 4.550 0.006 0.000 0.338 134 Y C -0.852 175.017 175.900 -0.051 0.000 1.019 134 Y CA -1.087 56.985 58.100 -0.046 0.000 1.306 134 Y CB 0.528 38.948 38.460 -0.067 0.000 1.094 134 Y HN 0.333 nan 8.280 nan 0.000 0.534 135 W N 5.795 126.944 121.300 -0.252 0.000 2.190 135 W HA 0.285 4.947 4.660 0.003 0.000 0.330 135 W C -0.412 175.764 176.519 -0.571 0.000 1.299 135 W CA 0.550 57.717 57.345 -0.297 0.000 1.215 135 W CB 0.865 30.217 29.460 -0.180 0.000 1.147 135 W HN 0.711 nan 8.180 nan 0.000 0.563 136 N N -0.019 118.612 118.700 -0.115 0.000 2.928 136 N HA 0.209 4.952 4.740 0.005 0.000 0.247 136 N C -1.430 174.076 175.510 -0.008 0.000 1.141 136 N CA -1.121 51.795 53.050 -0.223 0.000 0.977 136 N CB 1.179 39.356 38.487 -0.518 0.000 1.663 136 N HN 0.311 nan 8.380 nan 0.000 0.509 137 K N 1.124 121.532 120.400 0.013 0.000 2.684 137 K HA 0.241 4.564 4.320 0.005 0.000 0.215 137 K C 0.601 177.240 176.600 0.066 0.000 1.073 137 K CA -0.176 56.140 56.287 0.048 0.000 1.197 137 K CB -0.032 32.488 32.500 0.034 0.000 0.955 137 K HN 0.566 nan 8.250 nan 0.000 0.473 138 M N 0.820 120.468 119.600 0.080 0.000 2.279 138 M HA -0.097 4.386 4.480 0.005 0.000 0.264 138 M C 0.153 176.510 176.300 0.095 0.000 1.062 138 M CA 1.333 56.702 55.300 0.114 0.000 1.099 138 M CB 0.316 33.017 32.600 0.170 0.000 1.394 138 M HN 0.165 nan 8.290 nan 0.000 0.426 139 N N -0.175 118.571 118.700 0.076 0.000 2.806 139 N HA 0.216 4.959 4.740 0.005 0.000 0.315 139 N C 0.579 176.125 175.510 0.060 0.000 1.738 139 N CA 0.626 53.715 53.050 0.066 0.000 0.993 139 N CB 0.902 39.422 38.487 0.055 0.000 1.324 139 N HN 0.456 nan 8.380 nan 0.000 0.493 140 G N 0.605 109.443 108.800 0.063 0.000 2.623 140 G HA2 -0.333 3.630 3.960 0.005 0.000 0.241 140 G HA3 -0.333 3.630 3.960 0.005 0.000 0.241 140 G C 0.541 175.472 174.900 0.052 0.000 1.114 140 G CA 1.437 46.571 45.100 0.055 0.000 0.682 140 G HN 0.528 nan 8.290 nan 0.000 0.524 141 T N 0.097 114.685 114.554 0.056 0.000 2.925 141 T HA 0.720 5.073 4.350 0.005 0.000 0.285 141 T C 0.070 174.822 174.700 0.087 0.000 1.021 141 T CA 0.626 62.764 62.100 0.063 0.000 1.042 141 T CB 1.395 70.299 68.868 0.059 0.000 1.037 141 T HN 1.496 nan 8.240 nan 0.000 0.481 142 A N 3.341 126.236 122.820 0.124 0.000 2.260 142 A HA 0.665 4.988 4.320 0.005 0.000 0.312 142 A C 0.104 177.918 177.584 0.383 0.000 1.321 142 A CA -0.523 51.649 52.037 0.225 0.000 0.928 142 A CB -0.191 18.922 19.000 0.190 0.000 1.158 142 A HN 1.027 nan 8.150 nan 0.000 0.542 143 S N 1.172 116.996 115.700 0.207 0.000 2.564 143 S HA 0.675 5.148 4.470 0.005 0.000 0.274 143 S C -0.691 173.522 174.600 -0.645 0.000 1.124 143 S CA -0.735 57.357 58.200 -0.179 0.000 0.869 143 S CB 1.348 64.490 63.200 -0.097 0.000 1.105 143 S HN 1.232 nan 8.310 nan 0.000 0.472 144 V N 0.784 120.005 119.914 -1.155 0.000 2.617 144 V HA 0.902 5.025 4.120 0.005 0.000 0.298 144 V C 0.062 175.915 176.094 -0.402 0.000 1.048 144 V CA 0.180 61.889 62.300 -0.984 0.000 0.964 144 V CB 1.025 32.040 31.823 -1.348 0.000 1.004 144 V HN 1.519 nan 8.190 nan 0.000 0.466 145 A N 6.833 129.523 122.820 -0.215 0.000 2.583 145 A HA 0.986 5.309 4.320 0.005 0.000 0.289 145 A C -3.142 174.430 177.584 -0.019 0.000 1.151 145 A CA -1.507 50.490 52.037 -0.067 0.000 0.695 145 A CB 2.132 21.140 19.000 0.014 0.000 1.290 145 A HN 0.630 nan 8.150 nan 0.000 0.419 146 P HA 0.493 nan 4.420 nan 0.000 0.286 146 P C -0.746 176.580 177.300 0.044 0.000 1.261 146 P CA -0.418 62.680 63.100 -0.004 0.000 0.821 146 P CB 0.506 32.221 31.700 0.025 0.000 1.013 147 L N 2.354 123.579 121.223 0.003 0.000 2.513 147 L HA 0.052 4.395 4.340 0.005 0.000 0.272 147 L C 0.446 177.464 176.870 0.246 0.000 1.187 147 L CA 0.168 55.031 54.840 0.037 0.000 0.895 147 L CB -0.371 41.665 42.059 -0.039 0.000 1.147 147 L HN 0.182 nan 8.230 nan 0.000 0.483 148 L N 5.954 127.299 121.223 0.203 0.000 2.270 148 L HA 0.301 4.644 4.340 0.005 0.000 0.286 148 L C -0.237 176.571 176.870 -0.102 0.000 1.059 148 L CA -0.297 54.424 54.840 -0.198 0.000 0.839 148 L CB -0.067 41.601 42.059 -0.652 0.000 1.221 148 L HN 0.746 nan 8.230 nan 0.000 0.431 149 H N 1.322 120.434 119.070 0.069 0.000 3.099 149 H HA -0.132 4.427 4.556 0.005 0.000 0.218 149 H C 0.732 175.923 175.328 -0.228 0.000 1.189 149 H CA 0.279 56.236 56.048 -0.152 0.000 1.103 149 H CB -1.914 27.832 29.762 -0.027 0.000 1.200 149 H HN 0.759 nan 8.280 nan 0.000 0.301 150 Y N -0.528 119.721 120.300 -0.084 0.000 2.556 150 Y HA -0.023 4.530 4.550 0.005 0.000 0.290 150 Y C 1.156 176.748 175.900 -0.513 0.000 1.149 150 Y CA 0.843 58.709 58.100 -0.390 0.000 1.329 150 Y CB -0.061 38.152 38.460 -0.411 0.000 0.975 150 Y HN -0.015 nan 8.280 nan 0.000 0.561 151 D N -0.088 119.994 120.400 -0.529 0.000 2.395 151 D HA 0.094 4.737 4.640 0.005 0.000 0.226 151 D C 0.911 177.057 176.300 -0.257 0.000 1.146 151 D CA 0.765 54.523 54.000 -0.403 0.000 0.830 151 D CB 0.246 40.788 40.800 -0.431 0.000 0.958 151 D HN 0.522 nan 8.370 nan 0.000 0.501 152 S N -2.931 112.629 115.700 -0.234 0.000 2.284 152 S HA 0.017 4.490 4.470 0.005 0.000 0.213 152 S C 0.401 174.887 174.600 -0.191 0.000 0.861 152 S CA -0.465 57.623 58.200 -0.187 0.000 1.663 152 S CB 0.011 63.102 63.200 -0.182 0.000 1.253 152 S HN -0.076 nan 8.310 nan 0.000 0.584 153 S N 2.536 118.085 115.700 -0.252 0.000 2.525 153 S HA 0.399 4.872 4.470 0.005 0.000 0.278 153 S C 0.557 174.938 174.600 -0.364 0.000 1.234 153 S CA -0.387 57.630 58.200 -0.306 0.000 1.058 153 S CB 1.260 64.294 63.200 -0.277 0.000 0.983 153 S HN 0.264 nan 8.310 nan 0.000 0.495 154 D N 1.520 121.762 120.400 -0.263 0.000 2.191 154 D HA -0.234 4.409 4.640 0.005 0.000 0.190 154 D C 1.657 177.883 176.300 -0.123 0.000 1.007 154 D CA 2.102 56.003 54.000 -0.165 0.000 0.865 154 D CB -0.329 40.387 40.800 -0.139 0.000 0.929 154 D HN 0.874 nan 8.370 nan 0.000 0.447 155 Y N -1.901 118.309 120.300 -0.150 0.000 2.315 155 Y HA -0.210 4.343 4.550 0.005 0.000 0.288 155 Y C 2.164 178.079 175.900 0.025 0.000 1.154 155 Y CA 1.090 59.156 58.100 -0.056 0.000 1.229 155 Y CB -0.859 37.538 38.460 -0.106 0.000 0.980 155 Y HN 0.157 nan 8.280 nan 0.000 0.540 156 Y N 0.637 120.623 120.300 -0.524 0.000 2.314 156 Y HA -0.067 4.486 4.550 0.005 0.000 0.294 156 Y C 2.406 178.247 175.900 -0.097 0.000 1.139 156 Y CA 0.756 58.701 58.100 -0.259 0.000 1.162 156 Y CB -0.055 38.172 38.460 -0.390 0.000 1.121 156 Y HN 0.004 nan 8.280 nan 0.000 0.529 157 Q N 0.912 120.783 119.800 0.118 0.000 1.921 157 Q HA -0.244 4.099 4.340 0.005 0.000 0.208 157 Q C 2.350 178.366 176.000 0.027 0.000 0.994 157 Q CA 2.000 57.845 55.803 0.070 0.000 0.857 157 Q CB -1.178 27.545 28.738 -0.025 0.000 0.925 157 Q HN 0.543 nan 8.270 nan 0.000 0.421 158 L N 0.788 122.014 121.223 0.005 0.000 2.085 158 L HA -0.260 4.083 4.340 0.005 0.000 0.218 158 L C -0.472 176.415 176.870 0.029 0.000 1.080 158 L CA 1.986 56.834 54.840 0.015 0.000 0.776 158 L CB -1.714 40.361 42.059 0.027 0.000 0.891 158 L HN 0.253 nan 8.230 nan 0.000 0.437 159 P HA -0.176 nan 4.420 nan 0.000 0.215 159 P C 1.381 178.744 177.300 0.104 0.000 1.157 159 P CA 1.304 64.450 63.100 0.078 0.000 0.859 159 P CB 0.022 31.762 31.700 0.067 0.000 0.786 160 K N -0.123 120.311 120.400 0.056 0.000 2.057 160 K HA -0.095 4.228 4.320 0.005 0.000 0.206 160 K C 1.944 178.382 176.600 -0.270 0.000 1.050 160 K CA 1.413 57.530 56.287 -0.283 0.000 0.935 160 K CB -0.697 31.596 32.500 -0.345 0.000 0.715 160 K HN -0.079 nan 8.250 nan 0.000 0.439 161 A N 0.865 123.615 122.820 -0.117 0.000 1.834 161 A HA -0.195 4.128 4.320 0.005 0.000 0.216 161 A C 2.335 179.892 177.584 -0.044 0.000 1.203 161 A CA 2.658 54.648 52.037 -0.080 0.000 0.621 161 A CB -1.563 17.412 19.000 -0.042 0.000 0.841 161 A HN 0.631 nan 8.150 nan 0.000 0.446 162 T N -2.474 112.076 114.554 -0.007 0.000 2.951 162 T HA -0.010 4.343 4.350 0.005 0.000 0.268 162 T C 0.412 175.132 174.700 0.034 0.000 1.073 162 T CA 1.061 63.171 62.100 0.017 0.000 1.134 162 T CB -0.605 68.282 68.868 0.031 0.000 0.884 162 T HN 0.636 nan 8.240 nan 0.000 0.479 163 E N 1.338 121.570 120.200 0.054 0.000 2.252 163 E HA -0.165 4.188 4.350 0.005 0.000 0.218 163 E C -0.621 176.036 176.600 0.095 0.000 1.253 163 E CA 0.479 56.950 56.400 0.117 0.000 0.705 163 E CB -1.524 28.245 29.700 0.115 0.000 1.172 163 E HN 0.698 nan 8.360 nan 0.000 0.369 164 K N 0.180 120.629 120.400 0.081 0.000 2.533 164 K HA 0.319 4.642 4.320 0.005 0.000 0.272 164 K C -0.679 175.959 176.600 0.063 0.000 0.985 164 K CA -1.139 55.187 56.287 0.065 0.000 0.876 164 K CB 1.389 33.922 32.500 0.056 0.000 1.452 164 K HN -0.119 nan 8.250 nan 0.000 0.439 165 D N 0.976 121.411 120.400 0.057 0.000 2.400 165 D HA 0.239 4.882 4.640 0.005 0.000 0.238 165 D C -0.500 175.842 176.300 0.070 0.000 1.157 165 D CA 0.250 54.287 54.000 0.062 0.000 0.889 165 D CB 0.958 41.794 40.800 0.060 0.000 1.199 165 D HN 0.047 nan 8.370 nan 0.000 0.436 166 V N 1.407 121.367 119.914 0.078 0.000 2.969 166 V HA 0.214 4.337 4.120 0.005 0.000 0.304 166 V C -1.147 174.979 176.094 0.053 0.000 1.192 166 V CA -0.922 61.423 62.300 0.075 0.000 0.962 166 V CB 2.463 34.337 31.823 0.084 0.000 1.045 166 V HN 0.313 nan 8.190 nan 0.000 0.428 167 L N 4.773 126.004 121.223 0.014 0.000 2.353 167 L HA 0.674 5.017 4.340 0.005 0.000 0.270 167 L C 0.468 177.368 176.870 0.049 0.000 1.003 167 L CA 0.181 54.945 54.840 -0.127 0.000 0.862 167 L CB 1.352 43.209 42.059 -0.336 0.000 1.221 167 L HN 0.927 nan 8.230 nan 0.000 0.430 168 T N 1.297 115.914 114.554 0.106 0.000 2.802 168 T HA 0.275 4.628 4.350 0.005 0.000 0.305 168 T C 0.420 175.312 174.700 0.320 0.000 1.053 168 T CA -0.473 61.755 62.100 0.214 0.000 1.058 168 T CB 0.476 69.494 68.868 0.250 0.000 0.988 168 T HN 0.603 nan 8.240 nan 0.000 0.539 169 E N 2.211 122.581 120.200 0.283 0.000 2.392 169 E HA 0.269 4.622 4.350 0.005 0.000 0.256 169 E C -2.065 174.757 176.600 0.371 0.000 1.145 169 E CA -1.935 54.623 56.400 0.263 0.000 0.929 169 E CB -0.006 29.787 29.700 0.155 0.000 0.998 169 E HN 0.586 nan 8.360 nan 0.000 0.442 170 P HA 0.036 nan 4.420 nan 0.000 0.269 170 P C -0.852 176.721 177.300 0.455 0.000 1.215 170 P CA 0.428 63.725 63.100 0.329 0.000 0.780 170 P CB 0.187 32.046 31.700 0.265 0.000 0.898 171 Y N -1.155 119.314 120.300 0.282 0.000 2.840 171 Y HA 0.645 5.198 4.550 0.005 0.000 0.324 171 Y C -0.931 175.087 175.900 0.197 0.000 1.378 171 Y CA -1.367 56.877 58.100 0.240 0.000 1.077 171 Y CB 0.412 38.986 38.460 0.191 0.000 1.361 171 Y HN 0.202 nan 8.280 nan 0.000 0.459 172 F N 1.434 121.374 119.950 -0.016 0.000 2.881 172 F HA 0.394 4.924 4.527 0.005 0.000 0.343 172 F C -0.692 175.029 175.800 -0.132 0.000 1.233 172 F CA -1.717 56.020 58.000 -0.439 0.000 1.262 172 F CB -0.661 37.858 39.000 -0.802 0.000 0.980 172 F HN 0.547 nan 8.300 nan 0.000 0.506 173 Y N 2.574 122.774 120.300 -0.165 0.000 2.852 173 Y HA 0.019 4.572 4.550 0.005 0.000 0.343 173 Y C 1.273 177.002 175.900 -0.284 0.000 1.280 173 Y CA 1.188 59.216 58.100 -0.121 0.000 1.604 173 Y CB 0.086 38.592 38.460 0.077 0.000 1.216 173 Y HN 0.592 nan 8.280 nan 0.000 0.541 174 E N 4.349 124.206 120.200 -0.572 0.000 2.360 174 E HA -0.273 4.080 4.350 0.005 0.000 0.238 174 E C 0.893 177.306 176.600 -0.311 0.000 1.186 174 E CA 1.285 57.412 56.400 -0.455 0.000 0.719 174 E CB -1.360 28.106 29.700 -0.390 0.000 1.236 174 E HN 1.229 nan 8.360 nan 0.000 0.386 175 G N -2.483 105.990 108.800 -0.545 0.000 2.194 175 G HA2 -0.252 3.711 3.960 0.005 0.000 0.236 175 G HA3 -0.252 3.711 3.960 0.005 0.000 0.236 175 G C 0.186 175.139 174.900 0.088 0.000 0.987 175 G CA -0.063 44.898 45.100 -0.230 0.000 0.635 175 G HN 0.680 nan 8.290 nan 0.000 0.520 176 V N 0.530 120.455 119.914 0.018 0.000 2.962 176 V HA 0.764 4.887 4.120 0.005 0.000 0.313 176 V C -0.622 175.599 176.094 0.211 0.000 1.099 176 V CA -1.042 61.396 62.300 0.231 0.000 0.971 176 V CB 1.906 33.846 31.823 0.195 0.000 1.028 176 V HN 0.204 nan 8.190 nan 0.000 0.430 177 F N 5.571 125.692 119.950 0.286 0.000 2.411 177 F HA 0.697 5.227 4.527 0.005 0.000 0.350 177 F C 0.504 176.338 175.800 0.056 0.000 1.114 177 F CA -0.065 58.040 58.000 0.175 0.000 1.135 177 F CB 1.248 40.320 39.000 0.120 0.000 1.120 177 F HN 0.489 nan 8.300 nan 0.000 0.495 178 M N 2.300 121.930 119.600 0.049 0.000 3.223 178 M HA 0.905 5.388 4.480 0.005 0.000 0.282 178 M C -2.066 174.174 176.300 -0.099 0.000 1.346 178 M CA -0.922 54.363 55.300 -0.027 0.000 0.789 178 M CB 2.466 35.008 32.600 -0.095 0.000 1.724 178 M HN 0.227 nan 8.290 nan 0.000 0.447 179 V N 0.355 120.275 119.914 0.009 0.000 3.077 179 V HA 0.647 4.770 4.120 0.005 0.000 0.299 179 V C -1.474 174.696 176.094 0.126 0.000 1.276 179 V CA -0.285 62.081 62.300 0.110 0.000 0.993 179 V CB 2.772 34.679 31.823 0.141 0.000 1.076 179 V HN 0.964 nan 8.190 nan 0.000 0.434 180 S N 3.932 119.726 115.700 0.156 0.000 2.605 180 S HA 0.631 5.104 4.470 0.005 0.000 0.308 180 S C -1.387 173.234 174.600 0.035 0.000 1.113 180 S CA -0.329 57.992 58.200 0.200 0.000 1.049 180 S CB 1.058 64.481 63.200 0.373 0.000 1.001 180 S HN 0.537 nan 8.310 nan 0.000 0.480 181 Y N 2.156 122.535 120.300 0.130 0.000 2.393 181 Y HA 0.483 5.036 4.550 0.005 0.000 0.338 181 Y C 0.269 176.206 175.900 0.062 0.000 1.029 181 Y CA -0.568 57.569 58.100 0.062 0.000 1.239 181 Y CB 0.403 38.864 38.460 0.002 0.000 1.170 181 Y HN 0.294 nan 8.280 nan 0.000 0.515 182 V N 1.479 121.504 119.914 0.185 0.000 2.841 182 V HA 0.644 4.767 4.120 0.005 0.000 0.310 182 V C -0.588 175.555 176.094 0.081 0.000 1.090 182 V CA -0.955 61.434 62.300 0.148 0.000 0.930 182 V CB 2.046 33.993 31.823 0.205 0.000 1.014 182 V HN 0.617 nan 8.190 nan 0.000 0.425 183 S N 4.015 119.732 115.700 0.029 0.000 2.571 183 S HA 0.775 5.248 4.470 0.005 0.000 0.284 183 S C -3.046 171.520 174.600 -0.056 0.000 1.128 183 S CA -1.270 56.929 58.200 -0.000 0.000 0.970 183 S CB 2.558 65.751 63.200 -0.013 0.000 1.039 183 S HN 0.636 nan 8.310 nan 0.000 0.485 184 P HA 0.440 nan 4.420 nan 0.000 0.286 184 P C -0.823 176.373 177.300 -0.173 0.000 1.261 184 P CA -0.651 62.383 63.100 -0.111 0.000 0.821 184 P CB 0.523 32.258 31.700 0.060 0.000 1.013 185 I N 3.320 123.675 120.570 -0.359 0.000 2.301 185 I HA 0.275 4.448 4.170 0.005 0.000 0.292 185 I C 0.339 176.326 176.117 -0.216 0.000 1.046 185 I CA -0.320 60.819 61.300 -0.268 0.000 1.282 185 I CB 0.264 38.063 38.000 -0.333 0.000 1.409 185 I HN 0.111 nan 8.210 nan 0.000 0.484 186 M N 6.591 126.156 119.600 -0.058 0.000 2.060 186 M HA 0.326 4.809 4.480 0.005 0.000 0.342 186 M C -0.366 175.964 176.300 0.050 0.000 1.031 186 M CA -0.544 54.767 55.300 0.018 0.000 0.981 186 M CB 0.618 33.249 32.600 0.052 0.000 1.376 186 M HN 0.385 nan 8.290 nan 0.000 0.397 187 K N 2.947 123.389 120.400 0.070 0.000 2.267 187 K HA 0.201 4.524 4.320 0.005 0.000 0.282 187 K C -0.029 176.621 176.600 0.083 0.000 1.078 187 K CA -0.279 56.059 56.287 0.086 0.000 0.903 187 K CB 0.632 33.197 32.500 0.109 0.000 1.111 187 K HN 0.656 nan 8.250 nan 0.000 0.475 188 E N 2.302 122.544 120.200 0.070 0.000 2.055 188 E HA -0.329 4.024 4.350 0.005 0.000 0.251 188 E C 0.525 177.169 176.600 0.072 0.000 1.718 188 E CA 0.452 56.890 56.400 0.064 0.000 0.881 188 E CB -1.607 28.127 29.700 0.056 0.000 0.890 188 E HN 0.965 nan 8.360 nan 0.000 0.319 189 G N 2.903 111.746 108.800 0.072 0.000 2.542 189 G HA2 -0.407 3.556 3.960 0.005 0.000 0.251 189 G HA3 -0.407 3.556 3.960 0.005 0.000 0.251 189 G C 0.187 175.151 174.900 0.107 0.000 1.016 189 G CA 1.039 46.186 45.100 0.078 0.000 0.646 189 G HN 0.639 nan 8.290 nan 0.000 0.553 190 E N 0.386 120.658 120.200 0.119 0.000 2.081 190 E HA 0.365 4.718 4.350 0.005 0.000 0.281 190 E C -0.090 176.640 176.600 0.218 0.000 0.986 190 E CA -0.917 55.581 56.400 0.164 0.000 0.796 190 E CB 0.566 30.352 29.700 0.143 0.000 1.085 190 E HN 0.399 nan 8.360 nan 0.000 0.398 191 F N 2.478 122.468 119.950 0.067 0.000 2.557 191 F HA 0.107 4.637 4.527 0.005 0.000 0.384 191 F C 0.722 176.580 175.800 0.097 0.000 1.057 191 F CA 0.011 58.048 58.000 0.062 0.000 1.169 191 F CB 0.648 39.673 39.000 0.042 0.000 1.070 191 F HN 0.453 nan 8.300 nan 0.000 0.554 192 A N 4.648 127.270 122.820 -0.330 0.000 2.343 192 A HA 0.670 4.993 4.320 0.005 0.000 0.223 192 A C 0.942 178.334 177.584 -0.320 0.000 1.214 192 A CA 0.514 52.506 52.037 -0.076 0.000 0.900 192 A CB -0.361 18.753 19.000 0.190 0.000 0.942 192 A HN 1.254 nan 8.150 nan 0.000 0.507 193 G N -0.675 107.423 108.800 -1.170 0.000 2.513 193 G HA2 0.396 4.359 3.960 0.005 0.000 0.182 193 G HA3 0.396 4.359 3.960 0.005 0.000 0.182 193 G C -1.087 173.200 174.900 -1.021 0.000 1.190 193 G CA -0.035 44.446 45.100 -1.032 0.000 0.987 193 G HN 1.078 nan 8.290 nan 0.000 0.479 194 I N -2.410 117.700 120.570 -0.766 0.000 3.004 194 I HA 0.850 5.023 4.170 0.005 0.000 0.305 194 I C -0.238 175.679 176.117 -0.332 0.000 1.312 194 I CA -0.864 60.162 61.300 -0.456 0.000 0.992 194 I CB 1.971 39.776 38.000 -0.325 0.000 1.282 194 I HN 1.284 nan 8.210 nan 0.000 0.449 195 G N 0.896 109.588 108.800 -0.181 0.000 2.524 195 G HA2 0.842 4.805 3.960 0.005 0.000 0.310 195 G HA3 0.842 4.805 3.960 0.005 0.000 0.310 195 G C -0.876 173.959 174.900 -0.109 0.000 1.279 195 G CA -0.644 44.373 45.100 -0.139 0.000 0.974 195 G HN 1.235 nan 8.290 nan 0.000 0.484 196 G N -1.590 107.005 108.800 -0.342 0.000 2.559 196 G HA2 0.771 4.734 3.960 0.005 0.000 0.291 196 G HA3 0.771 4.734 3.960 0.005 0.000 0.291 196 G C -1.310 172.994 174.900 -0.993 0.000 1.424 196 G CA 0.196 44.949 45.100 -0.578 0.000 0.786 196 G HN 1.849 nan 8.290 nan 0.000 0.485 197 V N -2.092 117.486 119.914 -0.560 0.000 2.971 197 V HA 0.854 4.977 4.120 0.005 0.000 0.309 197 V C -1.719 174.395 176.094 0.035 0.000 1.130 197 V CA -1.072 61.033 62.300 -0.326 0.000 0.964 197 V CB 2.167 33.884 31.823 -0.177 0.000 1.029 197 V HN 0.596 nan 8.190 nan 0.000 0.427 198 D N 1.838 122.327 120.400 0.148 0.000 2.269 198 D HA 0.802 5.445 4.640 0.005 0.000 0.244 198 D C -0.858 175.579 176.300 0.228 0.000 0.992 198 D CA -0.257 53.909 54.000 0.276 0.000 0.894 198 D CB 2.242 43.247 40.800 0.342 0.000 1.248 198 D HN 0.618 nan 8.370 nan 0.000 0.468 199 V N 1.172 121.240 119.914 0.257 0.000 2.577 199 V HA 0.329 4.452 4.120 0.005 0.000 0.303 199 V C 0.107 176.339 176.094 0.231 0.000 1.042 199 V CA -0.868 61.586 62.300 0.257 0.000 0.872 199 V CB 1.825 33.870 31.823 0.370 0.000 0.998 199 V HN 0.710 nan 8.190 nan 0.000 0.423 200 S N 5.133 120.968 115.700 0.225 0.000 2.593 200 S HA 0.372 4.845 4.470 0.005 0.000 0.269 200 S C 0.978 175.722 174.600 0.240 0.000 1.334 200 S CA -0.354 57.977 58.200 0.218 0.000 1.015 200 S CB 0.750 64.076 63.200 0.209 0.000 0.912 200 S HN 0.591 nan 8.310 nan 0.000 0.541 201 L N 0.899 122.254 121.223 0.220 0.000 2.217 201 L HA -0.003 4.340 4.340 0.005 0.000 0.211 201 L C 2.828 179.790 176.870 0.153 0.000 1.107 201 L CA 1.310 56.258 54.840 0.181 0.000 0.783 201 L CB -0.514 41.646 42.059 0.168 0.000 0.919 201 L HN 0.938 nan 8.230 nan 0.000 0.442 202 E N -0.173 120.137 120.200 0.184 0.000 2.118 202 E HA -0.302 4.051 4.350 0.005 0.000 0.195 202 E C 2.087 178.790 176.600 0.171 0.000 0.992 202 E CA 1.536 58.032 56.400 0.160 0.000 0.804 202 E CB -0.091 29.713 29.700 0.174 0.000 0.741 202 E HN 0.471 nan 8.360 nan 0.000 0.458 203 Y N 0.358 120.711 120.300 0.089 0.000 2.243 203 Y HA -0.108 4.445 4.550 0.005 0.000 0.293 203 Y C 1.963 177.902 175.900 0.064 0.000 1.124 203 Y CA 1.133 59.276 58.100 0.071 0.000 1.159 203 Y CB -0.336 38.172 38.460 0.080 0.000 1.008 203 Y HN -0.099 nan 8.280 nan 0.000 0.527 204 V N 0.900 120.783 119.914 -0.052 0.000 2.252 204 V HA -0.353 3.770 4.120 0.005 0.000 0.249 204 V C 2.161 178.163 176.094 -0.154 0.000 1.056 204 V CA 2.421 64.645 62.300 -0.126 0.000 1.022 204 V CB -0.981 30.860 31.823 0.030 0.000 0.641 204 V HN 0.481 nan 8.190 nan 0.000 0.445 205 D N -0.169 120.193 120.400 -0.063 0.000 2.104 205 D HA -0.251 4.392 4.640 0.005 0.000 0.194 205 D C 2.210 178.465 176.300 -0.074 0.000 0.994 205 D CA 1.734 55.703 54.000 -0.052 0.000 0.830 205 D CB -0.249 40.547 40.800 -0.007 0.000 0.959 205 D HN 0.527 nan 8.370 nan 0.000 0.452 206 E N -0.441 119.713 120.200 -0.076 0.000 2.097 206 E HA -0.197 4.156 4.350 0.005 0.000 0.196 206 E C 2.093 178.639 176.600 -0.090 0.000 1.000 206 E CA 1.294 57.658 56.400 -0.060 0.000 0.804 206 E CB 0.062 29.757 29.700 -0.008 0.000 0.740 206 E HN 0.253 nan 8.360 nan 0.000 0.454 207 V N 0.331 120.129 119.914 -0.193 0.000 2.239 207 V HA -0.221 3.902 4.120 0.005 0.000 0.242 207 V C 2.497 178.618 176.094 0.046 0.000 1.038 207 V CA 1.481 63.727 62.300 -0.090 0.000 1.002 207 V CB -0.463 31.278 31.823 -0.136 0.000 0.641 207 V HN 0.166 nan 8.190 nan 0.000 0.449 208 V N 0.129 120.031 119.914 -0.021 0.000 2.469 208 V HA -0.217 3.906 4.120 0.005 0.000 0.251 208 V C 2.236 178.311 176.094 -0.031 0.000 1.064 208 V CA 2.175 64.442 62.300 -0.055 0.000 1.066 208 V CB -0.730 30.926 31.823 -0.279 0.000 0.667 208 V HN 0.546 nan 8.190 nan 0.000 0.461 209 S N -0.624 115.048 115.700 -0.048 0.000 2.660 209 S HA 0.019 4.492 4.470 0.005 0.000 0.223 209 S C 1.569 176.153 174.600 -0.028 0.000 0.963 209 S CA 0.353 58.518 58.200 -0.058 0.000 0.932 209 S CB -0.164 62.986 63.200 -0.082 0.000 0.775 209 S HN 0.560 nan 8.310 nan 0.000 0.531 210 K N 0.814 121.219 120.400 0.008 0.000 2.367 210 K HA 0.206 4.529 4.320 0.005 0.000 0.194 210 K C 0.453 177.073 176.600 0.033 0.000 1.027 210 K CA 0.102 56.403 56.287 0.024 0.000 1.075 210 K CB 0.181 32.705 32.500 0.039 0.000 0.845 210 K HN 0.206 nan 8.250 nan 0.000 0.529 211 V N 1.798 121.727 119.914 0.025 0.000 3.051 211 V HA 0.120 4.243 4.120 0.005 0.000 0.306 211 V C 0.206 176.311 176.094 0.019 0.000 1.083 211 V CA -0.100 62.189 62.300 -0.019 0.000 1.104 211 V CB 0.913 32.652 31.823 -0.140 0.000 1.027 211 V HN 0.190 nan 8.190 nan 0.000 0.483 212 R N 0.526 121.048 120.500 0.037 0.000 2.680 212 R HA 0.648 4.991 4.340 0.005 0.000 0.269 212 R C -1.173 175.186 176.300 0.099 0.000 1.026 212 R CA -0.303 55.845 56.100 0.079 0.000 0.889 212 R CB 2.281 32.622 30.300 0.068 0.000 1.241 212 R HN 0.794 nan 8.270 nan 0.000 0.463 213 T N 1.839 116.474 114.554 0.135 0.000 2.982 213 T HA 0.556 4.910 4.350 0.005 0.000 0.321 213 T C -0.805 174.070 174.700 0.291 0.000 1.229 213 T CA -0.188 62.015 62.100 0.172 0.000 1.044 213 T CB 0.226 69.234 68.868 0.233 0.000 1.184 213 T HN 0.438 nan 8.240 nan 0.000 0.477 214 F N 1.472 121.431 119.950 0.014 0.000 1.604 214 F HA -0.305 4.225 4.527 0.005 0.000 0.166 214 F C 1.844 177.658 175.800 0.023 0.000 0.130 214 F CA 1.593 59.601 58.000 0.013 0.000 0.510 214 F CB -0.925 38.081 39.000 0.010 0.000 2.118 214 F HN 0.706 nan 8.300 nan 0.000 0.584 215 D N -0.830 119.732 120.400 0.270 0.000 2.106 215 D HA -0.024 4.619 4.640 0.005 0.000 0.203 215 D C 1.814 178.191 176.300 0.130 0.000 0.977 215 D CA 2.425 56.514 54.000 0.148 0.000 0.844 215 D CB -0.378 40.493 40.800 0.117 0.000 1.002 215 D HN 0.637 nan 8.370 nan 0.000 0.461 216 T N -2.064 112.573 114.554 0.138 0.000 3.040 216 T HA 0.308 4.661 4.350 0.005 0.000 0.266 216 T C 1.057 175.866 174.700 0.181 0.000 1.005 216 T CA -0.316 61.861 62.100 0.128 0.000 0.906 216 T CB 0.629 69.557 68.868 0.099 0.000 1.082 216 T HN 0.031 nan 8.240 nan 0.000 0.531 217 G N 1.344 110.246 108.800 0.170 0.000 2.554 217 G HA2 0.458 4.421 3.960 0.005 0.000 0.238 217 G HA3 0.458 4.421 3.960 0.005 0.000 0.238 217 G C -0.504 174.510 174.900 0.190 0.000 1.259 217 G CA -0.271 44.904 45.100 0.126 0.000 0.843 217 G HN 0.640 nan 8.290 nan 0.000 0.582 218 Y N -1.366 118.943 120.300 0.015 0.000 3.168 218 Y HA 0.851 5.404 4.550 0.005 0.000 0.291 218 Y C -0.049 175.805 175.900 -0.077 0.000 1.801 218 Y CA -1.221 56.854 58.100 -0.042 0.000 1.060 218 Y CB 0.796 39.194 38.460 -0.104 0.000 1.539 218 Y HN 1.020 nan 8.280 nan 0.000 0.500 219 A N 0.322 123.187 122.820 0.075 0.000 2.612 219 A HA 0.814 5.137 4.320 0.005 0.000 0.293 219 A C -2.033 175.462 177.584 -0.149 0.000 1.075 219 A CA -0.500 51.374 52.037 -0.271 0.000 0.680 219 A CB 1.346 20.071 19.000 -0.458 0.000 1.279 219 A HN 1.278 nan 8.150 nan 0.000 0.411 220 F N -0.907 118.758 119.950 -0.476 0.000 2.628 220 F HA 0.772 5.302 4.527 0.005 0.000 0.309 220 F C -0.586 174.931 175.800 -0.471 0.000 1.108 220 F CA -1.122 56.651 58.000 -0.378 0.000 0.971 220 F CB 1.166 40.065 39.000 -0.169 0.000 1.279 220 F HN 0.560 nan 8.300 nan 0.000 0.441 221 M N 2.185 121.639 119.600 -0.242 0.000 2.159 221 M HA 0.698 5.181 4.480 0.005 0.000 0.293 221 M C -1.019 175.286 176.300 0.009 0.000 1.186 221 M CA -0.974 54.213 55.300 -0.188 0.000 1.073 221 M CB 1.739 34.270 32.600 -0.116 0.000 1.419 221 M HN 0.608 nan 8.290 nan 0.000 0.490 222 V N 0.311 120.216 119.914 -0.015 0.000 2.882 222 V HA 0.157 4.280 4.120 0.005 0.000 0.295 222 V C -0.212 175.701 176.094 -0.302 0.000 1.273 222 V CA -0.703 61.554 62.300 -0.072 0.000 0.949 222 V CB 2.489 34.277 31.823 -0.057 0.000 1.071 222 V HN 1.104 nan 8.190 nan 0.000 0.432 223 S N 3.412 118.817 115.700 -0.491 0.000 2.612 223 S HA 0.032 4.505 4.470 0.005 0.000 0.253 223 S C 1.155 175.242 174.600 -0.856 0.000 1.346 223 S CA 0.815 58.320 58.200 -1.159 0.000 0.976 223 S CB 0.139 62.974 63.200 -0.609 0.000 0.949 223 S HN 0.986 nan 8.310 nan 0.000 0.584 224 N N 0.435 118.649 118.700 -0.810 0.000 2.443 224 N HA -0.120 4.623 4.740 0.005 0.000 0.184 224 N C 1.108 176.537 175.510 -0.135 0.000 1.037 224 N CA 1.243 54.151 53.050 -0.237 0.000 0.896 224 N CB -0.270 38.230 38.487 0.022 0.000 0.959 224 N HN 0.662 nan 8.380 nan 0.000 0.442 225 S N -2.277 113.337 115.700 -0.144 0.000 2.601 225 S HA 0.418 4.891 4.470 0.005 0.000 0.244 225 S C 1.087 175.633 174.600 -0.090 0.000 1.001 225 S CA -0.157 58.005 58.200 -0.063 0.000 0.984 225 S CB -0.016 63.191 63.200 0.011 0.000 0.842 225 S HN 0.411 nan 8.310 nan 0.000 0.474 226 G N 1.034 109.732 108.800 -0.169 0.000 2.143 226 G HA2 -0.264 3.699 3.960 0.005 0.000 0.248 226 G HA3 -0.264 3.699 3.960 0.005 0.000 0.248 226 G C 0.081 174.921 174.900 -0.100 0.000 0.991 226 G CA -0.064 44.935 45.100 -0.168 0.000 0.689 226 G HN 0.778 nan 8.290 nan 0.000 0.522 227 V N 1.297 121.165 119.914 -0.076 0.000 2.694 227 V HA 0.132 4.255 4.120 0.005 0.000 0.306 227 V C 1.644 177.716 176.094 -0.038 0.000 1.054 227 V CA 0.171 62.453 62.300 -0.031 0.000 1.161 227 V CB 0.715 32.530 31.823 -0.012 0.000 0.916 227 V HN 0.356 nan 8.190 nan 0.000 0.490 228 I N 4.967 125.533 120.570 -0.005 0.000 2.648 228 I HA 0.031 4.204 4.170 0.005 0.000 0.284 228 I C 0.837 176.959 176.117 0.007 0.000 1.153 228 I CA 0.352 61.659 61.300 0.012 0.000 1.426 228 I CB 0.578 38.579 38.000 0.002 0.000 1.381 228 I HN 0.575 nan 8.210 nan 0.000 0.571 229 L N 5.671 126.920 121.223 0.043 0.000 2.906 229 L HA 0.250 4.593 4.340 0.005 0.000 0.255 229 L C 0.181 177.067 176.870 0.027 0.000 1.166 229 L CA -0.006 54.856 54.840 0.037 0.000 0.977 229 L CB -0.151 41.958 42.059 0.083 0.000 1.313 229 L HN 0.756 nan 8.230 nan 0.000 0.549 230 S N -1.802 113.921 115.700 0.039 0.000 2.633 230 S HA 0.483 4.956 4.470 0.005 0.000 0.271 230 S C -1.475 173.175 174.600 0.084 0.000 1.112 230 S CA -0.752 57.467 58.200 0.032 0.000 0.828 230 S CB 2.076 65.271 63.200 -0.008 0.000 1.086 230 S HN 0.173 nan 8.310 nan 0.000 0.461 231 H N 0.503 119.524 119.070 -0.082 0.000 3.141 231 H HA 0.268 4.827 4.556 0.005 0.000 0.309 231 H C -2.956 172.264 175.328 -0.179 0.000 1.083 231 H CA -0.793 55.164 56.048 -0.152 0.000 1.466 231 H CB 2.094 31.702 29.762 -0.256 0.000 2.095 231 H HN 0.422 nan 8.280 nan 0.000 0.467 232 P HA -0.168 nan 4.420 nan 0.000 0.218 232 P C 1.091 178.291 177.300 -0.165 0.000 1.146 232 P CA 2.853 65.735 63.100 -0.363 0.000 0.820 232 P CB 0.412 31.736 31.700 -0.626 0.000 0.778 233 T N -7.271 107.281 114.554 -0.002 0.000 3.358 233 T HA 0.061 4.414 4.350 0.005 0.000 0.263 233 T C 0.666 175.495 174.700 0.215 0.000 0.998 233 T CA -0.148 62.020 62.100 0.114 0.000 1.130 233 T CB -0.785 68.152 68.868 0.116 0.000 1.165 233 T HN -0.119 nan 8.240 nan 0.000 0.426 234 H N 2.244 121.246 119.070 -0.114 0.000 3.195 234 H HA 0.544 5.103 4.556 0.005 0.000 0.241 234 H C 1.014 176.267 175.328 -0.125 0.000 1.823 234 H CA -0.562 55.311 56.048 -0.291 0.000 1.466 234 H CB 0.385 29.628 29.762 -0.865 0.000 1.819 234 H HN 0.311 nan 8.280 nan 0.000 0.575 235 K N 0.666 121.103 120.400 0.061 0.000 2.218 235 K HA -0.145 4.178 4.320 0.005 0.000 0.205 235 K C 0.734 177.369 176.600 0.058 0.000 1.046 235 K CA 1.347 57.664 56.287 0.050 0.000 0.933 235 K CB 0.100 32.615 32.500 0.026 0.000 0.728 235 K HN 0.584 nan 8.250 nan 0.000 0.454 236 D N -1.622 118.843 120.400 0.108 0.000 2.378 236 D HA -0.152 4.491 4.640 0.005 0.000 0.222 236 D C 0.883 177.220 176.300 0.062 0.000 0.980 236 D CA 0.613 54.653 54.000 0.068 0.000 0.907 236 D CB -0.120 40.713 40.800 0.055 0.000 0.899 236 D HN 0.287 nan 8.370 nan 0.000 0.527 237 W N 0.837 122.037 121.300 -0.168 0.000 2.539 237 W HA 0.278 4.941 4.660 0.005 0.000 0.281 237 W C 0.541 176.909 176.519 -0.251 0.000 1.220 237 W CA -0.572 56.661 57.345 -0.187 0.000 1.332 237 W CB -0.415 28.927 29.460 -0.197 0.000 1.095 237 W HN -0.142 nan 8.180 nan 0.000 0.571 238 I N 1.548 122.096 120.570 -0.036 0.000 2.828 238 I HA 0.011 4.184 4.170 0.005 0.000 0.292 238 I C 1.674 177.450 176.117 -0.568 0.000 1.206 238 I CA 1.828 63.009 61.300 -0.199 0.000 1.420 238 I CB -0.185 37.717 38.000 -0.163 0.000 1.368 238 I HN 0.430 nan 8.210 nan 0.000 0.556 239 G N 4.533 113.068 108.800 -0.442 0.000 2.328 239 G HA2 -0.308 3.656 3.960 0.005 0.000 0.256 239 G HA3 -0.308 3.656 3.960 0.005 0.000 0.256 239 G C 1.323 176.069 174.900 -0.258 0.000 1.014 239 G CA 0.335 45.115 45.100 -0.533 0.000 0.620 239 G HN 0.511 nan 8.290 nan 0.000 0.530 240 K N 0.424 120.628 120.400 -0.326 0.000 2.054 240 K HA 0.225 4.548 4.320 0.005 0.000 0.207 240 K C 1.544 178.057 176.600 -0.146 0.000 1.031 240 K CA 0.870 57.053 56.287 -0.174 0.000 0.952 240 K CB -0.292 32.064 32.500 -0.239 0.000 0.775 240 K HN 0.375 nan 8.250 nan 0.000 0.447 241 K N 1.841 122.118 120.400 -0.206 0.000 2.127 241 K HA 0.137 4.460 4.320 0.005 0.000 0.240 241 K C 0.174 176.754 176.600 -0.032 0.000 1.024 241 K CA -0.201 55.963 56.287 -0.205 0.000 0.918 241 K CB 0.543 32.756 32.500 -0.477 0.000 1.108 241 K HN 0.274 nan 8.250 nan 0.000 0.485 242 D N -1.914 118.504 120.400 0.031 0.000 2.798 242 D HA 0.150 4.793 4.640 0.005 0.000 0.308 242 D C 1.095 177.440 176.300 0.075 0.000 1.187 242 D CA -0.765 53.275 54.000 0.066 0.000 1.033 242 D CB 0.072 40.936 40.800 0.107 0.000 1.445 242 D HN 0.254 nan 8.370 nan 0.000 0.550 243 L N -0.801 120.375 121.223 -0.078 0.000 2.081 243 L HA -0.237 4.106 4.340 0.005 0.000 0.212 243 L C 2.205 179.040 176.870 -0.057 0.000 1.080 243 L CA 1.448 56.197 54.840 -0.153 0.000 0.754 243 L CB -0.659 41.178 42.059 -0.370 0.000 0.893 243 L HN 0.407 nan 8.230 nan 0.000 0.433 244 Y N 0.670 121.000 120.300 0.051 0.000 2.053 244 Y HA -0.299 4.254 4.550 0.005 0.000 0.277 244 Y C 1.772 177.716 175.900 0.073 0.000 1.159 244 Y CA 1.380 59.505 58.100 0.042 0.000 1.125 244 Y CB -0.723 37.738 38.460 0.000 0.000 0.969 244 Y HN 0.321 nan 8.280 nan 0.000 0.492 245 D N -0.802 119.727 120.400 0.215 0.000 2.490 245 D HA -0.013 4.630 4.640 0.005 0.000 0.255 245 D C -0.491 175.952 176.300 0.238 0.000 1.248 245 D CA 0.531 54.596 54.000 0.109 0.000 0.887 245 D CB -0.878 39.865 40.800 -0.096 0.000 0.978 245 D HN 0.245 nan 8.370 nan 0.000 0.491 246 F N 0.691 120.710 119.950 0.115 0.000 2.619 246 F HA 0.424 4.954 4.527 0.005 0.000 0.382 246 F C 0.582 176.421 175.800 0.065 0.000 1.466 246 F CA -0.057 58.023 58.000 0.133 0.000 1.137 246 F CB 0.461 39.529 39.000 0.113 0.000 1.205 246 F HN 0.143 nan 8.300 nan 0.000 0.525 247 G N 0.669 109.546 108.800 0.128 0.000 2.721 247 G HA2 0.278 4.241 3.960 0.005 0.000 0.686 247 G HA3 0.278 4.241 3.960 0.005 0.000 0.686 247 G C -0.285 174.681 174.900 0.109 0.000 1.236 247 G CA -0.544 44.616 45.100 0.099 0.000 0.786 247 G HN 0.876 nan 8.290 nan 0.000 0.616 248 G N -0.374 108.475 108.800 0.082 0.000 2.511 248 G HA2 0.929 4.892 3.960 0.005 0.000 0.318 248 G HA3 0.929 4.892 3.960 0.005 0.000 0.318 248 G C -0.108 174.832 174.900 0.066 0.000 1.210 248 G CA 0.902 46.057 45.100 0.092 0.000 0.969 248 G HN 1.467 nan 8.290 nan 0.000 0.484 249 E N -0.650 119.591 120.200 0.068 0.000 4.501 249 E HA -0.237 4.116 4.350 0.005 0.000 0.213 249 E C 1.708 178.323 176.600 0.025 0.000 1.388 249 E CA 0.679 57.105 56.400 0.044 0.000 2.220 249 E CB -0.834 28.887 29.700 0.034 0.000 2.029 249 E HN 0.890 nan 8.360 nan 0.000 0.523 250 E N 0.636 120.846 120.200 0.016 0.000 2.641 250 E HA -0.286 4.067 4.350 0.005 0.000 0.262 250 E C 1.547 178.134 176.600 -0.023 0.000 1.187 250 E CA 2.577 58.979 56.400 0.004 0.000 1.187 250 E CB -0.993 28.714 29.700 0.011 0.000 1.002 250 E HN 0.521 nan 8.360 nan 0.000 0.424 251 L N 0.915 122.120 121.223 -0.030 0.000 2.798 251 L HA 0.054 4.397 4.340 0.005 0.000 0.254 251 L C 2.178 178.945 176.870 -0.170 0.000 1.176 251 L CA 0.654 55.434 54.840 -0.102 0.000 0.991 251 L CB -0.212 41.813 42.059 -0.057 0.000 1.225 251 L HN 0.167 nan 8.230 nan 0.000 0.420 252 E N -1.018 119.123 120.200 -0.097 0.000 2.441 252 E HA -0.015 4.338 4.350 0.005 0.000 0.207 252 E C 1.734 178.299 176.600 -0.058 0.000 0.803 252 E CA -0.055 56.301 56.400 -0.075 0.000 1.240 252 E CB 0.426 30.149 29.700 0.037 0.000 1.233 252 E HN 0.314 nan 8.360 nan 0.000 0.590 253 K N 0.997 121.376 120.400 -0.035 0.000 2.152 253 K HA -0.102 4.221 4.320 0.005 0.000 0.206 253 K C 2.009 178.578 176.600 -0.051 0.000 1.048 253 K CA 1.140 57.417 56.287 -0.017 0.000 0.933 253 K CB -0.143 32.359 32.500 0.004 0.000 0.721 253 K HN 0.033 nan 8.250 nan 0.000 0.447 254 A N 1.899 124.637 122.820 -0.137 0.000 1.827 254 A HA -0.217 4.106 4.320 0.005 0.000 0.215 254 A C 2.328 179.679 177.584 -0.388 0.000 1.212 254 A CA 2.179 53.986 52.037 -0.385 0.000 0.624 254 A CB -1.123 17.619 19.000 -0.430 0.000 0.853 254 A HN 0.239 nan 8.150 nan 0.000 0.450 255 S N -0.674 114.819 115.700 -0.346 0.000 2.413 255 S HA -0.234 4.239 4.470 0.005 0.000 0.237 255 S C 2.070 176.579 174.600 -0.151 0.000 1.044 255 S CA 1.607 59.627 58.200 -0.300 0.000 1.024 255 S CB -0.393 62.582 63.200 -0.375 0.000 0.829 255 S HN 0.498 nan 8.310 nan 0.000 0.475 256 R N 0.668 121.112 120.500 -0.093 0.000 2.057 256 R HA -0.063 4.280 4.340 0.005 0.000 0.229 256 R C 1.863 178.160 176.300 -0.005 0.000 1.136 256 R CA 1.484 57.569 56.100 -0.025 0.000 0.952 256 R CB -0.481 29.820 30.300 0.001 0.000 0.848 256 R HN 0.304 nan 8.270 nan 0.000 0.430 257 D N 0.877 121.285 120.400 0.013 0.000 2.126 257 D HA -0.220 4.423 4.640 0.005 0.000 0.190 257 D C 1.767 178.125 176.300 0.097 0.000 1.001 257 D CA 1.675 55.736 54.000 0.103 0.000 0.841 257 D CB -0.347 40.626 40.800 0.288 0.000 0.949 257 D HN 0.314 nan 8.370 nan 0.000 0.446 258 I N -0.118 120.466 120.570 0.025 0.000 2.315 258 I HA -0.138 4.035 4.170 0.005 0.000 0.248 258 I C 1.787 177.916 176.117 0.020 0.000 1.117 258 I CA 1.522 62.839 61.300 0.029 0.000 1.404 258 I CB -0.301 37.642 38.000 -0.095 0.000 1.071 258 I HN -0.131 nan 8.210 nan 0.000 0.419 259 K N 0.646 121.039 120.400 -0.011 0.000 2.442 259 K HA -0.109 4.214 4.320 0.005 0.000 0.198 259 K C 0.803 177.427 176.600 0.041 0.000 1.042 259 K CA 1.616 57.908 56.287 0.009 0.000 0.958 259 K CB -0.325 32.176 32.500 0.001 0.000 0.766 259 K HN 0.601 nan 8.250 nan 0.000 0.474 260 N N -1.098 117.632 118.700 0.051 0.000 2.181 260 N HA 0.115 4.858 4.740 0.005 0.000 0.207 260 N C -0.183 175.371 175.510 0.073 0.000 1.182 260 N CA 0.357 53.442 53.050 0.058 0.000 0.893 260 N CB 1.599 40.116 38.487 0.051 0.000 1.032 260 N HN 0.221 nan 8.380 nan 0.000 0.513 261 G N 1.411 110.264 108.800 0.089 0.000 2.255 261 G HA2 -0.205 3.758 3.960 0.005 0.000 0.239 261 G HA3 -0.205 3.758 3.960 0.005 0.000 0.239 261 G C -0.490 174.471 174.900 0.101 0.000 1.083 261 G CA -0.385 44.776 45.100 0.102 0.000 0.826 261 G HN 0.220 nan 8.290 nan 0.000 0.493 262 I N 0.715 121.358 120.570 0.122 0.000 2.478 262 I HA 0.509 4.682 4.170 0.005 0.000 0.287 262 I C 1.003 177.214 176.117 0.157 0.000 1.042 262 I CA -0.660 60.708 61.300 0.113 0.000 1.067 262 I CB 1.882 39.936 38.000 0.091 0.000 1.233 262 I HN 0.236 nan 8.210 nan 0.000 0.431 263 G N 3.485 112.319 108.800 0.056 0.000 2.606 263 G HA2 0.616 4.579 3.960 0.005 0.000 0.252 263 G HA3 0.616 4.579 3.960 0.005 0.000 0.252 263 G C 0.013 174.663 174.900 -0.416 0.000 1.206 263 G CA 0.251 45.271 45.100 -0.133 0.000 0.861 263 G HN 0.838 nan 8.290 nan 0.000 0.561 264 G N -0.827 107.241 108.800 -1.220 0.000 2.664 264 G HA2 0.706 4.669 3.960 0.005 0.000 0.303 264 G HA3 0.706 4.669 3.960 0.005 0.000 0.303 264 G C -1.410 173.002 174.900 -0.814 0.000 1.243 264 G CA -0.298 44.226 45.100 -0.960 0.000 0.826 264 G HN 1.373 nan 8.290 nan 0.000 0.498 265 H N -2.087 116.733 119.070 -0.418 0.000 3.042 265 H HA 0.773 5.332 4.556 0.005 0.000 0.346 265 H C -1.137 174.114 175.328 -0.127 0.000 1.294 265 H CA -1.120 54.703 56.048 -0.374 0.000 1.141 265 H CB 1.381 30.699 29.762 -0.740 0.000 1.872 265 H HN 0.623 nan 8.280 nan 0.000 0.541 266 L N -0.301 120.899 121.223 -0.037 0.000 2.491 266 L HA 0.536 4.879 4.340 0.005 0.000 0.254 266 L C -0.652 176.200 176.870 -0.030 0.000 1.048 266 L CA -1.144 53.693 54.840 -0.005 0.000 0.855 266 L CB 2.489 44.565 42.059 0.028 0.000 1.466 266 L HN 0.636 nan 8.230 nan 0.000 0.409 267 E N 0.007 120.211 120.200 0.006 0.000 2.242 267 E HA 0.687 5.040 4.350 0.005 0.000 0.275 267 E C -1.004 175.613 176.600 0.027 0.000 1.002 267 E CA -0.385 56.019 56.400 0.007 0.000 0.841 267 E CB 2.344 32.059 29.700 0.024 0.000 1.109 267 E HN 0.555 nan 8.360 nan 0.000 0.394 268 T N -0.077 114.500 114.554 0.038 0.000 2.749 268 T HA 0.486 4.839 4.350 0.005 0.000 0.310 268 T C -1.723 173.002 174.700 0.041 0.000 1.496 268 T CA -0.489 61.646 62.100 0.058 0.000 1.006 268 T CB 1.306 70.246 68.868 0.120 0.000 1.457 268 T HN 0.482 nan 8.240 nan 0.000 0.497 269 A N 1.912 124.742 122.820 0.017 0.000 2.328 269 A HA 0.542 4.865 4.320 0.005 0.000 0.284 269 A C -0.262 177.273 177.584 -0.082 0.000 1.160 269 A CA -0.254 51.768 52.037 -0.025 0.000 0.818 269 A CB 0.221 19.197 19.000 -0.041 0.000 1.087 269 A HN 0.686 nan 8.150 nan 0.000 0.504 270 D N 3.377 123.728 120.400 -0.082 0.000 2.339 270 D HA 0.316 4.959 4.640 0.005 0.000 0.241 270 D C -2.063 174.042 176.300 -0.324 0.000 1.183 270 D CA -2.023 51.866 54.000 -0.185 0.000 0.859 270 D CB 1.146 41.955 40.800 0.015 0.000 1.067 270 D HN 0.141 nan 8.370 nan 0.000 0.484 271 P HA 0.076 nan 4.420 nan 0.000 0.258 271 P C 0.243 177.278 177.300 -0.443 0.000 1.319 271 P CA 0.377 63.215 63.100 -0.437 0.000 0.785 271 P CB 0.354 31.783 31.700 -0.453 0.000 1.252 272 T N -2.703 111.582 114.554 -0.448 0.000 3.040 272 T HA 0.153 4.506 4.350 0.005 0.000 0.266 272 T C 0.696 175.273 174.700 -0.204 0.000 1.005 272 T CA 0.453 62.245 62.100 -0.514 0.000 0.906 272 T CB 0.464 68.918 68.868 -0.690 0.000 1.082 272 T HN 0.219 nan 8.240 nan 0.000 0.531 273 T N -1.814 112.665 114.554 -0.125 0.000 2.611 273 T HA 0.518 4.871 4.350 0.005 0.000 0.269 273 T C 1.231 175.901 174.700 -0.051 0.000 1.032 273 T CA 0.066 62.135 62.100 -0.051 0.000 1.178 273 T CB 0.698 69.555 68.868 -0.017 0.000 1.651 273 T HN -0.124 nan 8.240 nan 0.000 0.456 274 G N -0.294 108.489 108.800 -0.029 0.000 3.044 274 G HA2 0.231 4.194 3.960 0.005 0.000 0.223 274 G HA3 0.231 4.194 3.960 0.005 0.000 0.223 274 G C 0.201 175.086 174.900 -0.026 0.000 1.123 274 G CA -0.325 44.758 45.100 -0.028 0.000 0.765 274 G HN 0.508 nan 8.290 nan 0.000 0.546 275 K N 2.172 122.561 120.400 -0.020 0.000 2.447 275 K HA 0.177 4.500 4.320 0.005 0.000 0.281 275 K C 0.481 177.075 176.600 -0.010 0.000 1.031 275 K CA 0.049 56.332 56.287 -0.008 0.000 1.019 275 K CB 0.669 33.172 32.500 0.006 0.000 0.918 275 K HN 0.202 nan 8.250 nan 0.000 0.476 276 T N 0.947 115.496 114.554 -0.008 0.000 2.870 276 T HA 0.313 4.666 4.350 0.005 0.000 0.300 276 T C 0.110 174.804 174.700 -0.010 0.000 0.989 276 T CA -0.845 61.253 62.100 -0.004 0.000 1.139 276 T CB 0.300 69.168 68.868 -0.001 0.000 0.920 276 T HN 0.312 nan 8.240 nan 0.000 0.537 277 V N 2.197 122.108 119.914 -0.004 0.000 3.126 277 V HA 0.784 4.907 4.120 0.005 0.000 0.314 277 V C -0.516 175.553 176.094 -0.041 0.000 1.138 277 V CA -1.464 60.821 62.300 -0.025 0.000 1.034 277 V CB 1.661 33.481 31.823 -0.004 0.000 1.075 277 V HN 0.929 nan 8.190 nan 0.000 0.442 278 I N 1.653 122.168 120.570 -0.092 0.000 2.433 278 I HA 0.480 4.653 4.170 0.005 0.000 0.292 278 I C -0.765 175.226 176.117 -0.210 0.000 1.001 278 I CA -0.486 60.695 61.300 -0.198 0.000 1.119 278 I CB 1.835 39.626 38.000 -0.348 0.000 1.289 278 I HN 0.418 nan 8.210 nan 0.000 0.438 279 L N 6.211 127.302 121.223 -0.220 0.000 2.265 279 L HA 0.447 4.790 4.340 0.005 0.000 0.289 279 L C -1.033 175.696 176.870 -0.234 0.000 1.033 279 L CA -0.400 54.362 54.840 -0.129 0.000 0.814 279 L CB 0.546 42.584 42.059 -0.034 0.000 1.203 279 L HN 0.416 nan 8.230 nan 0.000 0.423 280 F N 3.662 123.588 119.950 -0.040 0.000 2.350 280 F HA 0.307 4.837 4.527 0.005 0.000 0.365 280 F C 0.068 175.870 175.800 0.003 0.000 1.122 280 F CA -0.756 57.217 58.000 -0.045 0.000 1.139 280 F CB 0.353 39.316 39.000 -0.063 0.000 1.220 280 F HN 0.287 nan 8.300 nan 0.000 0.499 281 Y N 0.449 120.793 120.300 0.075 0.000 2.331 281 Y HA 0.754 5.307 4.550 0.005 0.000 0.338 281 Y C -0.391 175.575 175.900 0.109 0.000 0.992 281 Y CA -1.160 56.958 58.100 0.029 0.000 1.121 281 Y CB 0.837 39.247 38.460 -0.083 0.000 1.184 281 Y HN 0.368 nan 8.280 nan 0.000 0.469 282 E N 4.575 124.907 120.200 0.221 0.000 2.244 282 E HA 0.426 4.779 4.350 0.005 0.000 0.266 282 E C -2.866 173.863 176.600 0.214 0.000 0.914 282 E CA -2.430 54.068 56.400 0.163 0.000 0.794 282 E CB 2.223 32.002 29.700 0.132 0.000 1.210 282 E HN 0.452 nan 8.360 nan 0.000 0.414 283 P HA 0.138 nan 4.420 nan 0.000 0.279 283 P C -0.205 177.208 177.300 0.187 0.000 1.239 283 P CA -0.365 62.845 63.100 0.183 0.000 0.789 283 P CB 0.785 32.573 31.700 0.147 0.000 0.933 284 V N 3.839 123.886 119.914 0.222 0.000 2.498 284 V HA 0.035 4.158 4.120 0.005 0.000 0.279 284 V C 1.980 178.173 176.094 0.165 0.000 1.048 284 V CA 0.025 62.451 62.300 0.210 0.000 0.967 284 V CB 0.828 32.800 31.823 0.248 0.000 0.988 284 V HN 0.687 nan 8.190 nan 0.000 0.473 285 E N 2.808 123.083 120.200 0.124 0.000 2.005 285 E HA -0.146 4.207 4.350 0.005 0.000 0.198 285 E C 1.068 177.725 176.600 0.094 0.000 1.010 285 E CA 1.678 58.137 56.400 0.098 0.000 0.825 285 E CB -0.048 29.696 29.700 0.074 0.000 0.769 285 E HN 0.857 nan 8.360 nan 0.000 0.456 286 T N -2.075 112.525 114.554 0.077 0.000 2.870 286 T HA 0.348 4.701 4.350 0.005 0.000 0.300 286 T C 1.011 175.713 174.700 0.004 0.000 0.989 286 T CA 0.315 62.449 62.100 0.056 0.000 1.139 286 T CB 1.157 70.067 68.868 0.069 0.000 0.920 286 T HN 0.431 nan 8.240 nan 0.000 0.537 287 G N 2.603 111.420 108.800 0.027 0.000 2.166 287 G HA2 -0.281 3.682 3.960 0.005 0.000 0.260 287 G HA3 -0.281 3.682 3.960 0.005 0.000 0.260 287 G C 0.040 175.102 174.900 0.270 0.000 0.986 287 G CA 0.045 45.182 45.100 0.062 0.000 0.683 287 G HN 1.100 nan 8.290 nan 0.000 0.527 288 D N -0.724 119.796 120.400 0.200 0.000 3.025 288 D HA -0.170 4.473 4.640 0.005 0.000 0.201 288 D C 0.767 177.295 176.300 0.381 0.000 1.267 288 D CA 1.449 55.585 54.000 0.228 0.000 0.736 288 D CB -0.743 40.155 40.800 0.163 0.000 0.883 288 D HN 0.553 nan 8.370 nan 0.000 0.388 289 F N -0.171 119.826 119.950 0.078 0.000 2.266 289 F HA 0.539 5.069 4.527 0.005 0.000 0.306 289 F C 1.159 177.005 175.800 0.076 0.000 1.016 289 F CA -0.913 57.127 58.000 0.066 0.000 1.127 289 F CB 0.701 39.741 39.000 0.066 0.000 1.735 289 F HN 0.139 nan 8.300 nan 0.000 0.540 290 A N 0.378 123.338 122.820 0.233 0.000 2.449 290 A HA 0.533 4.856 4.320 0.005 0.000 0.302 290 A C -1.975 175.687 177.584 0.129 0.000 1.048 290 A CA -0.384 51.748 52.037 0.158 0.000 0.708 290 A CB 0.936 19.968 19.000 0.053 0.000 1.274 290 A HN 0.545 nan 8.150 nan 0.000 0.410 291 F N 3.296 123.267 119.950 0.035 0.000 2.334 291 F HA 0.548 5.078 4.527 0.005 0.000 0.367 291 F C -0.554 175.183 175.800 -0.104 0.000 1.115 291 F CA -0.391 57.585 58.000 -0.041 0.000 1.116 291 F CB 1.057 40.097 39.000 0.067 0.000 1.230 291 F HN 0.309 nan 8.300 nan 0.000 0.484 292 V N 8.002 127.483 119.914 -0.721 0.000 2.383 292 V HA 0.242 4.365 4.120 0.005 0.000 0.275 292 V C -0.139 175.491 176.094 -0.773 0.000 1.036 292 V CA -0.674 61.213 62.300 -0.689 0.000 0.889 292 V CB 1.375 32.460 31.823 -1.231 0.000 0.985 292 V HN 0.658 nan 8.190 nan 0.000 0.459 293 L N 6.369 127.464 121.223 -0.213 0.000 2.287 293 L HA 0.599 4.942 4.340 0.005 0.000 0.287 293 L C -0.686 176.142 176.870 -0.070 0.000 1.022 293 L CA -0.443 54.362 54.840 -0.058 0.000 0.814 293 L CB 1.693 43.926 42.059 0.289 0.000 1.217 293 L HN 0.403 nan 8.230 nan 0.000 0.420 294 V N 5.807 125.577 119.914 -0.239 0.000 2.394 294 V HA 0.396 4.519 4.120 0.005 0.000 0.282 294 V C -0.175 175.822 176.094 -0.161 0.000 1.031 294 V CA -0.478 61.653 62.300 -0.281 0.000 0.881 294 V CB 1.761 33.158 31.823 -0.710 0.000 0.982 294 V HN 0.473 nan 8.190 nan 0.000 0.451 295 V N 7.418 127.287 119.914 -0.074 0.000 2.483 295 V HA 0.402 4.525 4.120 0.005 0.000 0.297 295 V C -2.494 173.492 176.094 -0.181 0.000 1.027 295 V CA -1.982 60.232 62.300 -0.143 0.000 0.855 295 V CB 2.154 33.871 31.823 -0.176 0.000 0.995 295 V HN 0.707 nan 8.190 nan 0.000 0.424 296 P HA 0.236 nan 4.420 nan 0.000 0.271 296 P C 0.422 177.626 177.300 -0.160 0.000 1.218 296 P CA -0.314 62.712 63.100 -0.123 0.000 0.780 296 P CB 1.128 32.788 31.700 -0.067 0.000 0.901 297 K N 2.256 122.602 120.400 -0.088 0.000 2.103 297 K HA -0.129 4.194 4.320 0.005 0.000 0.204 297 K C 1.371 177.940 176.600 -0.053 0.000 1.052 297 K CA 1.448 57.697 56.287 -0.063 0.000 0.945 297 K CB -0.205 32.283 32.500 -0.019 0.000 0.722 297 K HN 0.375 nan 8.250 nan 0.000 0.443 298 E N 0.095 120.271 120.200 -0.040 0.000 2.333 298 E HA -0.221 4.132 4.350 0.005 0.000 0.200 298 E C 1.434 178.016 176.600 -0.029 0.000 1.010 298 E CA 1.283 57.671 56.400 -0.020 0.000 0.841 298 E CB 0.035 29.730 29.700 -0.007 0.000 0.757 298 E HN 0.470 nan 8.360 nan 0.000 0.508 299 E N -0.419 119.725 120.200 -0.094 0.000 2.290 299 E HA -0.014 4.339 4.350 0.005 0.000 0.197 299 E C 1.736 178.194 176.600 -0.237 0.000 0.948 299 E CA -0.032 56.288 56.400 -0.133 0.000 0.895 299 E CB 0.100 29.693 29.700 -0.178 0.000 0.865 299 E HN 0.039 nan 8.360 nan 0.000 0.486 300 M N 1.066 120.474 119.600 -0.320 0.000 2.082 300 M HA -0.160 4.323 4.480 0.005 0.000 0.258 300 M C 1.761 178.081 176.300 0.035 0.000 1.069 300 M CA 1.589 56.799 55.300 -0.150 0.000 1.102 300 M CB -0.336 32.249 32.600 -0.023 0.000 1.336 300 M HN 0.083 nan 8.290 nan 0.000 0.404 301 L N -1.116 120.119 121.223 0.021 0.000 1.973 301 L HA -0.159 4.184 4.340 0.005 0.000 0.208 301 L C 2.445 179.350 176.870 0.057 0.000 1.073 301 L CA 1.374 56.242 54.840 0.045 0.000 0.746 301 L CB -1.440 40.636 42.059 0.029 0.000 0.891 301 L HN 0.345 nan 8.230 nan 0.000 0.433 302 A N 0.366 123.217 122.820 0.051 0.000 2.032 302 A HA -0.178 4.145 4.320 0.005 0.000 0.221 302 A C 2.308 179.949 177.584 0.095 0.000 1.165 302 A CA 1.930 54.006 52.037 0.065 0.000 0.645 302 A CB -1.168 17.871 19.000 0.066 0.000 0.807 302 A HN 0.539 nan 8.150 nan 0.000 0.453 303 G N -1.043 107.841 108.800 0.141 0.000 2.396 303 G HA2 0.000 3.963 3.960 0.005 0.000 0.214 303 G HA3 0.000 3.963 3.960 0.005 0.000 0.214 303 G C 1.456 176.437 174.900 0.135 0.000 1.166 303 G CA 0.968 46.186 45.100 0.196 0.000 0.793 303 G HN 0.301 nan 8.290 nan 0.000 0.533 304 V N 1.788 121.774 119.914 0.119 0.000 2.490 304 V HA -0.127 3.996 4.120 0.005 0.000 0.250 304 V C 3.309 179.437 176.094 0.056 0.000 1.061 304 V CA 1.711 64.061 62.300 0.084 0.000 1.064 304 V CB -0.795 31.072 31.823 0.073 0.000 0.670 304 V HN 0.478 nan 8.190 nan 0.000 0.461 305 A N 0.314 123.167 122.820 0.054 0.000 1.894 305 A HA -0.407 3.916 4.320 0.005 0.000 0.220 305 A C 1.990 179.596 177.584 0.036 0.000 1.237 305 A CA 2.650 54.711 52.037 0.041 0.000 0.660 305 A CB -1.010 18.015 19.000 0.042 0.000 0.835 305 A HN 0.525 nan 8.150 nan 0.000 0.461 306 D N -0.221 120.205 120.400 0.044 0.000 2.172 306 D HA -0.111 4.533 4.640 0.005 0.000 0.196 306 D C 0.928 177.243 176.300 0.024 0.000 0.999 306 D CA 0.654 54.673 54.000 0.033 0.000 0.856 306 D CB -0.277 40.544 40.800 0.035 0.000 0.934 306 D HN 0.331 nan 8.370 nan 0.000 0.453 307 L N 1.076 122.315 121.223 0.027 0.000 2.869 307 L HA 0.038 4.381 4.340 0.005 0.000 0.240 307 L C 0.969 177.848 176.870 0.015 0.000 1.448 307 L CA 0.516 55.367 54.840 0.018 0.000 1.158 307 L CB -0.899 41.172 42.059 0.019 0.000 1.497 307 L HN -0.071 nan 8.230 nan 0.000 0.447 308 R N 1.110 121.619 120.500 0.013 0.000 3.179 308 R HA 0.288 4.631 4.340 0.005 0.000 0.317 308 R C -0.301 176.003 176.300 0.007 0.000 1.331 308 R CA 0.109 56.215 56.100 0.010 0.000 1.184 308 R CB 0.431 30.738 30.300 0.012 0.000 1.408 308 R HN 0.541 nan 8.270 nan 0.000 0.598 309 E N 0.000 120.203 120.200 0.005 0.000 2.725 309 E HA 0.000 4.353 4.350 0.005 0.000 0.291 309 E CA 0.000 56.401 56.400 0.002 0.000 0.976 309 E CB 0.000 29.701 29.700 0.001 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440