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_H 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 EMLAGVA 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 0.000 176.628 176.600 0.046 0.000 1.382 39 E CA 0.000 56.422 56.400 0.037 0.000 0.976 39 E CB 0.000 29.735 29.700 0.058 0.000 0.812 40 K N -0.806 119.546 120.400 -0.080 0.000 3.870 40 K HA -0.284 4.036 4.320 -0.000 0.000 0.370 40 K C 1.096 177.725 176.600 0.048 0.000 0.607 40 K CA 1.999 58.240 56.287 -0.076 0.000 1.617 40 K CB -1.297 31.153 32.500 -0.083 0.000 1.221 40 K HN 0.290 nan 8.250 nan 0.000 0.485 41 L N -0.729 120.540 121.223 0.077 0.000 2.445 41 L HA 0.208 4.548 4.340 -0.000 0.000 0.207 41 L C 2.562 179.499 176.870 0.111 0.000 1.053 41 L CA 0.766 55.652 54.840 0.076 0.000 0.841 41 L CB -0.175 41.913 42.059 0.049 0.000 1.074 41 L HN 0.361 nan 8.230 nan 0.000 0.479 42 A N 0.014 122.929 122.820 0.158 0.000 1.917 42 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 42 A C 2.022 179.703 177.584 0.162 0.000 1.182 42 A CA 1.784 53.929 52.037 0.180 0.000 0.633 42 A CB -0.852 18.290 19.000 0.236 0.000 0.819 42 A HN 0.341 nan 8.150 nan 0.000 0.448 43 Y N -0.555 119.756 120.300 0.018 0.000 2.097 43 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 43 Y C 2.745 178.594 175.900 -0.085 0.000 1.152 43 Y CA 1.849 59.960 58.100 0.018 0.000 1.136 43 Y CB -0.921 37.557 38.460 0.030 0.000 0.975 43 Y HN 0.438 nan 8.280 nan 0.000 0.498 44 Q N -0.233 119.643 119.800 0.127 0.000 2.133 44 Q HA -0.319 4.021 4.340 -0.000 0.000 0.208 44 Q C 2.408 178.368 176.000 -0.066 0.000 0.991 44 Q CA 2.139 57.962 55.803 0.033 0.000 0.867 44 Q CB -0.220 28.541 28.738 0.038 0.000 0.911 44 Q HN 0.533 nan 8.270 nan 0.000 0.417 45 Q N -0.761 118.997 119.800 -0.071 0.000 2.061 45 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 45 Q C 2.122 177.995 176.000 -0.211 0.000 0.984 45 Q CA 1.777 57.523 55.803 -0.096 0.000 0.846 45 Q CB 0.051 28.771 28.738 -0.029 0.000 0.902 45 Q HN 0.357 nan 8.270 nan 0.000 0.421 46 S N -0.134 115.317 115.700 -0.416 0.000 2.345 46 S HA -0.129 4.341 4.470 -0.000 0.000 0.220 46 S C 2.051 176.235 174.600 -0.694 0.000 1.031 46 S CA 1.107 58.848 58.200 -0.766 0.000 0.996 46 S CB -0.471 61.692 63.200 -1.727 0.000 0.882 46 S HN 0.194 nan 8.310 nan 0.000 0.445 47 V N 1.859 121.409 119.914 -0.607 0.000 2.233 47 V HA -0.297 3.823 4.120 -0.000 0.000 0.252 47 V C 2.624 178.633 176.094 -0.142 0.000 1.063 47 V CA 2.425 64.614 62.300 -0.185 0.000 1.032 47 V CB -0.678 31.151 31.823 0.010 0.000 0.645 47 V HN 0.450 nan 8.190 nan 0.000 0.446 48 E N -0.881 119.234 120.200 -0.142 0.000 2.118 48 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 48 E C 2.095 178.597 176.600 -0.163 0.000 0.992 48 E CA 1.765 58.093 56.400 -0.121 0.000 0.804 48 E CB -0.257 29.383 29.700 -0.101 0.000 0.741 48 E HN 0.566 nan 8.360 nan 0.000 0.458 49 M N -0.362 119.119 119.600 -0.198 0.000 2.126 49 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 49 M C 2.318 178.495 176.300 -0.205 0.000 1.073 49 M CA 1.906 57.059 55.300 -0.244 0.000 1.103 49 M CB -0.481 32.013 32.600 -0.177 0.000 1.284 49 M HN 0.245 nan 8.290 nan 0.000 0.420 50 A N -0.493 122.282 122.820 -0.076 0.000 1.915 50 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 50 A C 2.229 179.789 177.584 -0.040 0.000 1.198 50 A CA 2.735 54.810 52.037 0.063 0.000 0.647 50 A CB -1.347 17.750 19.000 0.162 0.000 0.825 50 A HN 0.591 nan 8.150 nan 0.000 0.456 51 S N -0.291 115.371 115.700 -0.064 0.000 2.368 51 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 51 S C 2.071 176.607 174.600 -0.105 0.000 1.029 51 S CA 1.578 59.744 58.200 -0.057 0.000 0.988 51 S CB -0.575 62.597 63.200 -0.046 0.000 0.838 51 S HN 0.672 nan 8.310 nan 0.000 0.462 52 N N 0.441 119.032 118.700 -0.181 0.000 2.069 52 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 52 N C 1.596 176.964 175.510 -0.236 0.000 1.031 52 N CA 2.052 54.967 53.050 -0.224 0.000 0.852 52 N CB -0.863 37.438 38.487 -0.312 0.000 1.018 52 N HN 0.681 nan 8.380 nan 0.000 0.423 53 Y N 0.879 121.002 120.300 -0.295 0.000 2.070 53 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 53 Y C 2.577 178.300 175.900 -0.295 0.000 1.148 53 Y CA 1.306 59.134 58.100 -0.453 0.000 1.125 53 Y CB -0.552 37.141 38.460 -1.278 0.000 0.975 53 Y HN 0.161 nan 8.280 nan 0.000 0.492 54 A N 0.877 123.581 122.820 -0.193 0.000 1.909 54 A HA -0.386 3.934 4.320 -0.000 0.000 0.221 54 A C 1.798 179.463 177.584 0.135 0.000 1.223 54 A CA 2.765 54.848 52.037 0.078 0.000 0.658 54 A CB -1.350 17.704 19.000 0.090 0.000 0.831 54 A HN 0.671 nan 8.150 nan 0.000 0.462 55 N N -0.741 117.988 118.700 0.048 0.000 2.289 55 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 55 N C 1.963 177.494 175.510 0.034 0.000 1.016 55 N CA 1.445 54.517 53.050 0.036 0.000 0.872 55 N CB -0.175 38.306 38.487 -0.010 0.000 0.973 55 N HN 0.715 nan 8.380 nan 0.000 0.433 56 Q N -0.411 119.404 119.800 0.026 0.000 2.049 56 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 56 Q C 1.223 177.145 176.000 -0.130 0.000 0.971 56 Q CA 1.065 56.822 55.803 -0.077 0.000 0.833 56 Q CB -0.084 28.573 28.738 -0.134 0.000 0.896 56 Q HN 0.396 nan 8.270 nan 0.000 0.434 57 F N 0.998 120.985 119.950 0.062 0.000 2.365 57 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 57 F C 1.910 177.764 175.800 0.089 0.000 1.090 57 F CA 0.998 59.058 58.000 0.099 0.000 1.408 57 F CB -0.206 38.898 39.000 0.174 0.000 1.060 57 F HN 0.112 nan 8.300 nan 0.000 0.534 58 D N 0.408 120.932 120.400 0.207 0.000 2.097 58 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 58 D C 2.329 178.679 176.300 0.083 0.000 0.989 58 D CA 1.387 55.466 54.000 0.131 0.000 0.827 58 D CB -0.363 40.493 40.800 0.094 0.000 0.966 58 D HN 0.110 nan 8.370 nan 0.000 0.456 59 A N 0.553 123.398 122.820 0.043 0.000 2.009 59 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 59 A C 1.884 179.481 177.584 0.023 0.000 1.175 59 A CA 2.208 54.254 52.037 0.015 0.000 0.651 59 A CB -0.562 18.428 19.000 -0.017 0.000 0.815 59 A HN 0.304 nan 8.150 nan 0.000 0.459 60 D N -0.436 119.989 120.400 0.041 0.000 2.149 60 D HA -0.057 4.583 4.640 -0.000 0.000 0.206 60 D C 2.126 178.472 176.300 0.077 0.000 0.967 60 D CA 1.507 55.541 54.000 0.057 0.000 0.848 60 D CB -0.383 40.467 40.800 0.084 0.000 0.998 60 D HN 0.566 nan 8.370 nan 0.000 0.474 61 M N 0.541 120.227 119.600 0.144 0.000 2.374 61 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 61 M C 2.115 178.531 176.300 0.194 0.000 1.067 61 M CA 0.970 56.411 55.300 0.237 0.000 1.103 61 M CB -0.228 32.505 32.600 0.221 0.000 1.402 61 M HN -0.122 nan 8.290 nan 0.000 0.444 62 K N 1.125 121.584 120.400 0.098 0.000 2.044 62 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 62 K C 2.162 178.778 176.600 0.026 0.000 1.049 62 K CA 1.051 57.380 56.287 0.069 0.000 0.945 62 K CB 0.005 32.532 32.500 0.045 0.000 0.724 62 K HN 0.241 nan 8.250 nan 0.000 0.440 63 A N 1.639 124.459 122.820 -0.001 0.000 1.930 63 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 63 A C 1.733 179.269 177.584 -0.080 0.000 1.175 63 A CA 1.548 53.568 52.037 -0.029 0.000 0.627 63 A CB -0.683 18.304 19.000 -0.022 0.000 0.815 63 A HN 0.332 nan 8.150 nan 0.000 0.443 64 N N 0.077 118.681 118.700 -0.159 0.000 2.005 64 N HA -0.223 4.517 4.740 -0.000 0.000 0.199 64 N C 1.631 176.974 175.510 -0.279 0.000 1.054 64 N CA 1.843 54.668 53.050 -0.374 0.000 0.864 64 N CB -0.835 37.085 38.487 -0.944 0.000 1.063 64 N HN 0.450 nan 8.380 nan 0.000 0.428 65 L N 0.851 122.019 121.223 -0.092 0.000 2.129 65 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 65 L C 1.999 178.887 176.870 0.030 0.000 1.087 65 L CA 1.884 56.806 54.840 0.137 0.000 0.757 65 L CB -0.649 41.564 42.059 0.258 0.000 0.896 65 L HN 0.208 nan 8.230 nan 0.000 0.434 66 A N -0.468 122.350 122.820 -0.004 0.000 2.019 66 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 66 A C 2.183 179.745 177.584 -0.036 0.000 1.164 66 A CA 1.998 54.026 52.037 -0.015 0.000 0.644 66 A CB -0.817 18.173 19.000 -0.016 0.000 0.805 66 A HN 0.577 nan 8.150 nan 0.000 0.449 67 I N -0.622 119.908 120.570 -0.066 0.000 2.193 67 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 67 I C 2.997 179.068 176.117 -0.076 0.000 1.084 67 I CA 0.834 62.087 61.300 -0.079 0.000 1.365 67 I CB -0.532 37.404 38.000 -0.106 0.000 1.064 67 I HN 0.323 nan 8.210 nan 0.000 0.410 68 A N 1.566 124.340 122.820 -0.076 0.000 1.870 68 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 68 A C 2.382 179.939 177.584 -0.044 0.000 1.224 68 A CA 2.366 54.361 52.037 -0.070 0.000 0.650 68 A CB -0.955 18.037 19.000 -0.013 0.000 0.836 68 A HN 0.360 nan 8.150 nan 0.000 0.454 69 R N -1.116 119.375 120.500 -0.015 0.000 2.113 69 R HA -0.152 4.188 4.340 -0.000 0.000 0.244 69 R C 2.250 178.539 176.300 -0.019 0.000 1.142 69 R CA 2.014 58.108 56.100 -0.009 0.000 0.953 69 R CB -1.296 29.005 30.300 0.002 0.000 0.860 69 R HN 0.597 nan 8.270 nan 0.000 0.438 70 T N 1.521 116.059 114.554 -0.026 0.000 2.788 70 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 70 T C 2.002 176.682 174.700 -0.033 0.000 1.044 70 T CA 1.125 63.209 62.100 -0.027 0.000 1.139 70 T CB -0.212 68.636 68.868 -0.032 0.000 0.867 70 T HN 0.140 nan 8.240 nan 0.000 0.454 71 I N 1.929 122.468 120.570 -0.052 0.000 2.052 71 I HA -0.285 3.884 4.170 -0.000 0.000 0.235 71 I C 2.922 179.021 176.117 -0.030 0.000 1.046 71 I CA 1.900 63.165 61.300 -0.058 0.000 1.308 71 I CB -0.550 37.392 38.000 -0.096 0.000 1.031 71 I HN 0.357 nan 8.210 nan 0.000 0.395 72 S N -0.390 115.289 115.700 -0.034 0.000 2.383 72 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 72 S C 1.962 176.569 174.600 0.012 0.000 1.030 72 S CA 2.013 60.201 58.200 -0.020 0.000 1.002 72 S CB -1.057 62.118 63.200 -0.042 0.000 0.829 72 S HN 0.421 nan 8.310 nan 0.000 0.467 73 T N 1.807 116.366 114.554 0.009 0.000 2.881 73 T HA -0.059 4.291 4.350 -0.000 0.000 0.270 73 T C 1.859 176.585 174.700 0.043 0.000 1.068 73 T CA 1.828 63.942 62.100 0.024 0.000 1.131 73 T CB -0.835 68.043 68.868 0.016 0.000 0.871 73 T HN 0.632 nan 8.240 nan 0.000 0.479 74 T N 2.244 116.818 114.554 0.033 0.000 2.732 74 T HA -0.017 4.333 4.350 -0.000 0.000 0.261 74 T C 2.035 176.802 174.700 0.112 0.000 1.040 74 T CA 0.837 62.962 62.100 0.042 0.000 1.145 74 T CB -0.260 68.598 68.868 -0.016 0.000 0.866 74 T HN 0.154 nan 8.240 nan 0.000 0.427 75 M N 1.623 121.306 119.600 0.139 0.000 2.143 75 M HA -0.118 4.362 4.480 -0.000 0.000 0.258 75 M C 2.016 178.490 176.300 0.291 0.000 1.071 75 M CA 1.422 56.903 55.300 0.301 0.000 1.088 75 M CB -1.197 31.618 32.600 0.358 0.000 1.360 75 M HN 0.420 nan 8.290 nan 0.000 0.404 76 E N -1.251 119.050 120.200 0.169 0.000 2.274 76 E HA -0.056 4.293 4.350 -0.000 0.000 0.194 76 E C 1.755 178.429 176.600 0.125 0.000 0.996 76 E CA 0.930 57.406 56.400 0.127 0.000 0.840 76 E CB -0.055 29.688 29.700 0.072 0.000 0.772 76 E HN 0.366 nan 8.360 nan 0.000 0.491 77 S N 0.021 115.806 115.700 0.141 0.000 2.558 77 S HA -0.018 4.452 4.470 -0.000 0.000 0.217 77 S C -0.125 174.585 174.600 0.184 0.000 0.975 77 S CA -0.151 58.126 58.200 0.129 0.000 0.912 77 S CB 0.059 63.322 63.200 0.106 0.000 0.776 77 S HN 0.241 nan 8.310 nan 0.000 0.526 78 Y N 3.198 123.532 120.300 0.057 0.000 2.880 78 Y HA 0.342 4.892 4.550 -0.000 0.000 0.329 78 Y C 0.932 176.829 175.900 -0.005 0.000 1.156 78 Y CA -1.409 56.720 58.100 0.049 0.000 1.348 78 Y CB -0.164 38.361 38.460 0.110 0.000 1.280 78 Y HN -0.013 nan 8.280 nan 0.000 0.516 79 E N 1.390 121.472 120.200 -0.197 0.000 2.072 79 E HA -0.135 4.214 4.350 -0.000 0.000 0.191 79 E C 1.871 178.182 176.600 -0.481 0.000 0.985 79 E CA 1.467 57.700 56.400 -0.278 0.000 0.801 79 E CB -0.297 29.315 29.700 -0.146 0.000 0.750 79 E HN 0.679 nan 8.360 nan 0.000 0.452 80 T N 1.392 115.596 114.554 -0.583 0.000 2.701 80 T HA -0.274 4.076 4.350 -0.000 0.000 0.265 80 T C 1.148 175.420 174.700 -0.713 0.000 1.032 80 T CA 2.053 63.786 62.100 -0.612 0.000 1.158 80 T CB -0.548 67.966 68.868 -0.590 0.000 0.854 80 T HN 0.473 nan 8.240 nan 0.000 0.463 81 A N 1.775 123.899 122.820 -1.160 0.000 2.550 81 A HA -0.208 4.112 4.320 -0.000 0.000 0.298 81 A C 0.443 177.877 177.584 -0.251 0.000 1.485 81 A CA 0.845 52.325 52.037 -0.929 0.000 0.780 81 A CB -1.685 16.521 19.000 -1.323 0.000 1.045 81 A HN 0.616 nan 8.150 nan 0.000 0.423 82 D N -0.610 119.838 120.400 0.081 0.000 2.344 82 D HA 0.227 4.867 4.640 -0.000 0.000 0.253 82 D C 1.364 177.866 176.300 0.336 0.000 1.255 82 D CA -0.304 53.831 54.000 0.225 0.000 0.894 82 D CB 0.357 41.273 40.800 0.194 0.000 1.067 82 D HN 0.475 nan 8.370 nan 0.000 0.492 83 R N 2.414 122.982 120.500 0.114 0.000 2.185 83 R HA -0.179 4.161 4.340 -0.000 0.000 0.247 83 R C 1.117 177.359 176.300 -0.097 0.000 1.159 83 R CA 1.539 57.379 56.100 -0.433 0.000 0.988 83 R CB 0.240 30.027 30.300 -0.856 0.000 0.871 83 R HN 0.463 nan 8.270 nan 0.000 0.458 84 D N -0.699 119.735 120.400 0.057 0.000 2.149 84 D HA -0.104 4.535 4.640 -0.000 0.000 0.206 84 D C 1.596 177.990 176.300 0.158 0.000 0.967 84 D CA 0.861 54.930 54.000 0.114 0.000 0.848 84 D CB -0.098 40.765 40.800 0.105 0.000 0.998 84 D HN 0.244 nan 8.370 nan 0.000 0.474 85 E N 0.547 120.850 120.200 0.172 0.000 2.058 85 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 85 E C 1.995 178.675 176.600 0.134 0.000 0.997 85 E CA 1.089 57.584 56.400 0.158 0.000 0.801 85 E CB 0.004 29.831 29.700 0.213 0.000 0.746 85 E HN 0.156 nan 8.360 nan 0.000 0.450 86 A N 0.918 123.866 122.820 0.214 0.000 1.884 86 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 86 A C 2.187 179.893 177.584 0.204 0.000 1.197 86 A CA 1.693 53.852 52.037 0.203 0.000 0.637 86 A CB -0.954 18.307 19.000 0.436 0.000 0.827 86 A HN 0.293 nan 8.150 nan 0.000 0.450 87 L N -0.874 120.530 121.223 0.301 0.000 2.079 87 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 87 L C 2.613 179.642 176.870 0.266 0.000 1.081 87 L CA 1.115 56.183 54.840 0.380 0.000 0.752 87 L CB -0.350 41.957 42.059 0.413 0.000 0.896 87 L HN 0.465 nan 8.230 nan 0.000 0.433 88 L N -0.406 120.897 121.223 0.134 0.000 2.023 88 L HA -0.210 4.130 4.340 -0.000 0.000 0.205 88 L C 2.531 179.346 176.870 -0.091 0.000 1.073 88 L CA 1.564 56.407 54.840 0.004 0.000 0.745 88 L CB -0.194 41.877 42.059 0.019 0.000 0.900 88 L HN 0.212 nan 8.230 nan 0.000 0.435 89 I N 0.203 120.744 120.570 -0.049 0.000 2.091 89 I HA -0.439 3.731 4.170 -0.000 0.000 0.240 89 I C 2.546 178.593 176.117 -0.117 0.000 1.046 89 I CA 1.763 63.012 61.300 -0.086 0.000 1.306 89 I CB -0.536 37.411 38.000 -0.088 0.000 1.018 89 I HN 0.288 nan 8.210 nan 0.000 0.404 90 L N -0.029 121.156 121.223 -0.065 0.000 2.043 90 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 90 L C 2.640 179.332 176.870 -0.297 0.000 1.075 90 L CA 1.658 56.463 54.840 -0.059 0.000 0.752 90 L CB -0.857 41.305 42.059 0.172 0.000 0.891 90 L HN 0.372 nan 8.230 nan 0.000 0.432 91 E N 0.930 120.719 120.200 -0.685 0.000 2.051 91 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 91 E C 1.843 178.035 176.600 -0.681 0.000 0.991 91 E CA 1.573 57.156 56.400 -1.361 0.000 0.799 91 E CB -0.036 28.585 29.700 -1.799 0.000 0.748 91 E HN 0.589 nan 8.360 nan 0.000 0.449 92 N N -0.068 118.371 118.700 -0.434 0.000 2.381 92 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 92 N C 1.799 177.182 175.510 -0.211 0.000 1.025 92 N CA 0.414 53.298 53.050 -0.276 0.000 0.888 92 N CB 0.087 38.458 38.487 -0.194 0.000 0.965 92 N HN 0.138 nan 8.380 nan 0.000 0.438 93 L N 0.309 121.412 121.223 -0.200 0.000 2.127 93 L HA 0.008 4.348 4.340 -0.000 0.000 0.203 93 L C 2.176 178.960 176.870 -0.142 0.000 1.080 93 L CA 0.436 55.189 54.840 -0.146 0.000 0.768 93 L CB -0.291 41.697 42.059 -0.119 0.000 0.924 93 L HN 0.241 nan 8.230 nan 0.000 0.444 94 L N 0.358 121.488 121.223 -0.155 0.000 2.129 94 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 94 L C 2.822 179.609 176.870 -0.139 0.000 1.087 94 L CA 1.583 56.356 54.840 -0.112 0.000 0.757 94 L CB -0.157 41.853 42.059 -0.082 0.000 0.896 94 L HN 0.326 nan 8.230 nan 0.000 0.434 95 R N -0.385 120.007 120.500 -0.181 0.000 2.080 95 R HA -0.173 4.167 4.340 -0.000 0.000 0.222 95 R C 1.798 178.012 176.300 -0.144 0.000 1.107 95 R CA 1.540 57.542 56.100 -0.164 0.000 0.980 95 R CB -0.237 29.949 30.300 -0.190 0.000 0.879 95 R HN 0.186 nan 8.270 nan 0.000 0.439 96 D N 0.152 120.468 120.400 -0.140 0.000 2.392 96 D HA -0.055 4.585 4.640 -0.000 0.000 0.228 96 D C -0.468 175.752 176.300 -0.133 0.000 1.003 96 D CA 0.618 54.544 54.000 -0.123 0.000 0.917 96 D CB 0.064 40.799 40.800 -0.109 0.000 0.890 96 D HN 0.155 nan 8.370 nan 0.000 0.532 97 N N 0.036 118.646 118.700 -0.149 0.000 2.791 97 N HA 0.118 4.858 4.740 -0.000 0.000 0.265 97 N C -2.114 173.265 175.510 -0.219 0.000 1.580 97 N CA -1.042 51.908 53.050 -0.166 0.000 0.809 97 N CB 1.790 40.203 38.487 -0.123 0.000 1.178 97 N HN 0.038 nan 8.380 nan 0.000 0.499 98 P HA -0.185 nan 4.420 nan 0.000 0.218 98 P C 0.674 177.758 177.300 -0.361 0.000 1.152 98 P CA 1.669 64.550 63.100 -0.365 0.000 0.857 98 P CB 0.174 31.546 31.700 -0.547 0.000 0.787 99 H N -2.212 116.723 119.070 -0.225 0.000 2.551 99 H HA 0.153 4.709 4.556 -0.000 0.000 0.266 99 H C 1.010 176.103 175.328 -0.391 0.000 0.977 99 H CA -0.563 55.210 56.048 -0.459 0.000 1.163 99 H CB -0.307 29.173 29.762 -0.470 0.000 1.381 99 H HN 0.105 nan 8.280 nan 0.000 0.581 100 L N 0.906 122.051 121.223 -0.129 0.000 2.439 100 L HA 0.033 4.373 4.340 -0.000 0.000 0.261 100 L C 1.213 178.069 176.870 -0.024 0.000 1.153 100 L CA -0.058 54.747 54.840 -0.059 0.000 0.808 100 L CB 1.345 43.378 42.059 -0.044 0.000 1.126 100 L HN 0.286 nan 8.230 nan 0.000 0.460 101 L N 0.277 121.532 121.223 0.053 0.000 2.316 101 L HA 0.328 4.668 4.340 -0.000 0.000 0.207 101 L C 0.628 177.549 176.870 0.084 0.000 1.070 101 L CA 0.719 55.603 54.840 0.073 0.000 0.820 101 L CB 0.606 42.741 42.059 0.126 0.000 0.992 101 L HN 0.771 nan 8.230 nan 0.000 0.466 102 G N -1.019 107.889 108.800 0.180 0.000 2.623 102 G HA2 0.468 4.428 3.960 -0.000 0.000 0.290 102 G HA3 0.468 4.428 3.960 -0.000 0.000 0.290 102 G C -1.226 173.895 174.900 0.368 0.000 1.437 102 G CA 0.206 45.457 45.100 0.252 0.000 0.798 102 G HN 0.087 nan 8.290 nan 0.000 0.488 103 T N -2.383 112.418 114.554 0.413 0.000 2.864 103 T HA 0.903 5.253 4.350 -0.000 0.000 0.289 103 T C -0.739 174.266 174.700 0.508 0.000 1.082 103 T CA -0.672 61.592 62.100 0.273 0.000 1.009 103 T CB 1.961 70.880 68.868 0.086 0.000 1.234 103 T HN 1.934 nan 8.240 nan 0.000 0.526 104 Y N -3.278 117.093 120.300 0.119 0.000 2.932 104 Y HA 0.684 5.234 4.550 -0.000 0.000 0.384 104 Y C -2.157 173.727 175.900 -0.027 0.000 1.193 104 Y CA -1.622 56.517 58.100 0.064 0.000 1.161 104 Y CB 0.385 38.873 38.460 0.046 0.000 1.500 104 Y HN 0.662 nan 8.280 nan 0.000 0.463 105 V N 0.819 120.778 119.914 0.075 0.000 2.891 105 V HA 0.878 4.998 4.120 -0.000 0.000 0.304 105 V C -1.157 174.919 176.094 -0.029 0.000 1.171 105 V CA -0.211 62.062 62.300 -0.046 0.000 0.943 105 V CB 1.826 33.534 31.823 -0.191 0.000 1.037 105 V HN 1.395 nan 8.190 nan 0.000 0.427 106 A N 4.206 127.058 122.820 0.053 0.000 2.393 106 A HA 0.975 5.295 4.320 -0.000 0.000 0.306 106 A C -1.660 175.973 177.584 0.081 0.000 1.050 106 A CA -0.322 51.748 52.037 0.055 0.000 0.724 106 A CB 1.364 20.441 19.000 0.127 0.000 1.248 106 A HN 0.573 nan 8.150 nan 0.000 0.424 107 F N 0.599 120.505 119.950 -0.073 0.000 2.577 107 F HA 0.457 4.984 4.527 -0.000 0.000 0.318 107 F C 0.581 176.411 175.800 0.050 0.000 1.065 107 F CA -0.563 57.449 58.000 0.019 0.000 0.929 107 F CB 1.640 40.697 39.000 0.095 0.000 1.237 107 F HN 0.520 nan 8.300 nan 0.000 0.468 108 E N 2.116 122.448 120.200 0.220 0.000 2.415 108 E HA 0.105 4.455 4.350 -0.000 0.000 0.262 108 E C -2.338 174.398 176.600 0.228 0.000 1.038 108 E CA -1.613 54.917 56.400 0.217 0.000 0.921 108 E CB 0.047 29.835 29.700 0.148 0.000 0.950 108 E HN 0.139 nan 8.360 nan 0.000 0.438 109 P HA -0.208 nan 4.420 nan 0.000 0.255 109 P C -0.182 177.217 177.300 0.165 0.000 1.141 109 P CA 0.971 64.171 63.100 0.167 0.000 0.767 109 P CB 0.126 31.913 31.700 0.144 0.000 0.726 110 D N 1.654 122.154 120.400 0.168 0.000 2.955 110 D HA -0.281 4.359 4.640 -0.000 0.000 0.226 110 D C 1.062 177.459 176.300 0.162 0.000 1.178 110 D CA 1.325 55.415 54.000 0.149 0.000 0.808 110 D CB -0.761 40.105 40.800 0.110 0.000 1.099 110 D HN 0.484 nan 8.370 nan 0.000 0.421 111 A N -0.719 122.244 122.820 0.239 0.000 2.067 111 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 111 A C 1.786 179.573 177.584 0.337 0.000 1.156 111 A CA 0.968 53.188 52.037 0.305 0.000 0.683 111 A CB -0.270 18.962 19.000 0.387 0.000 0.808 111 A HN 0.368 nan 8.150 nan 0.000 0.455 112 F N 1.268 121.226 119.950 0.013 0.000 2.092 112 F HA -0.023 4.503 4.527 -0.000 0.000 0.286 112 F C 1.647 177.363 175.800 -0.140 0.000 1.116 112 F CA 1.717 59.536 58.000 -0.302 0.000 1.185 112 F CB 0.243 38.902 39.000 -0.568 0.000 1.034 112 F HN 0.348 nan 8.300 nan 0.000 0.479 113 D N -1.380 118.909 120.400 -0.184 0.000 2.449 113 D HA 0.199 4.839 4.640 -0.000 0.000 0.210 113 D C 1.376 177.644 176.300 -0.053 0.000 1.094 113 D CA 0.680 54.545 54.000 -0.224 0.000 0.846 113 D CB 0.026 40.747 40.800 -0.131 0.000 1.003 113 D HN 0.457 nan 8.370 nan 0.000 0.504 114 G N 0.966 109.785 108.800 0.030 0.000 2.176 114 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 114 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 114 G C 0.297 175.242 174.900 0.074 0.000 1.024 114 G CA 0.302 45.435 45.100 0.056 0.000 0.755 114 G HN 0.425 nan 8.290 nan 0.000 0.507 115 K N -0.255 120.219 120.400 0.123 0.000 3.045 115 K HA 0.208 4.528 4.320 -0.000 0.000 0.211 115 K C 0.261 176.997 176.600 0.227 0.000 1.141 115 K CA -0.413 55.965 56.287 0.151 0.000 1.036 115 K CB 0.603 33.219 32.500 0.193 0.000 0.851 115 K HN 0.051 nan 8.250 nan 0.000 0.462 116 D N 1.361 121.876 120.400 0.192 0.000 2.269 116 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 116 D C 1.760 178.169 176.300 0.181 0.000 0.963 116 D CA 0.617 54.755 54.000 0.230 0.000 0.864 116 D CB 0.275 41.189 40.800 0.190 0.000 0.936 116 D HN 0.348 nan 8.370 nan 0.000 0.505 117 A N 0.723 123.606 122.820 0.105 0.000 1.968 117 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 117 A C 1.946 179.526 177.584 -0.006 0.000 1.169 117 A CA 0.974 53.043 52.037 0.053 0.000 0.638 117 A CB -0.342 18.675 19.000 0.030 0.000 0.812 117 A HN 0.166 nan 8.150 nan 0.000 0.446 118 E N -1.789 118.375 120.200 -0.059 0.000 2.338 118 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 118 E C 0.755 177.082 176.600 -0.455 0.000 1.007 118 E CA 0.997 57.237 56.400 -0.265 0.000 0.849 118 E CB -0.135 29.342 29.700 -0.371 0.000 0.774 118 E HN 0.878 nan 8.360 nan 0.000 0.506 119 Y N -0.443 119.812 120.300 -0.074 0.000 2.444 119 Y HA 0.059 4.609 4.550 -0.000 0.000 0.249 119 Y C 1.003 176.832 175.900 -0.118 0.000 1.134 119 Y CA -0.178 57.805 58.100 -0.196 0.000 1.261 119 Y CB 0.700 38.959 38.460 -0.335 0.000 1.143 119 Y HN -0.196 nan 8.280 nan 0.000 0.523 120 T N 2.519 117.131 114.554 0.097 0.000 2.419 120 T HA -0.216 4.134 4.350 -0.000 0.000 0.229 120 T C 0.765 175.502 174.700 0.061 0.000 1.095 120 T CA 1.285 63.441 62.100 0.093 0.000 1.402 120 T CB -0.711 68.190 68.868 0.055 0.000 1.078 120 T HN 0.666 nan 8.240 nan 0.000 0.485 121 N N 1.477 120.239 118.700 0.103 0.000 2.948 121 N HA -0.177 4.563 4.740 -0.000 0.000 0.239 121 N C 0.357 175.892 175.510 0.042 0.000 0.954 121 N CA 1.170 54.265 53.050 0.075 0.000 0.941 121 N CB -1.733 36.781 38.487 0.045 0.000 1.101 121 N HN 0.897 nan 8.380 nan 0.000 0.579 122 S N 0.872 116.572 115.700 -0.000 0.000 2.658 122 S HA 0.297 4.767 4.470 -0.000 0.000 0.249 122 S C -2.156 172.465 174.600 0.035 0.000 1.363 122 S CA -0.686 57.495 58.200 -0.032 0.000 0.964 122 S CB -0.150 62.984 63.200 -0.110 0.000 0.973 122 S HN 0.105 nan 8.310 nan 0.000 0.588 123 P HA 0.322 nan 4.420 nan 0.000 0.268 123 P C 0.472 177.886 177.300 0.190 0.000 1.204 123 P CA 0.971 64.113 63.100 0.071 0.000 0.768 123 P CB 0.710 32.434 31.700 0.040 0.000 0.842 124 A N 1.295 124.209 122.820 0.157 0.000 3.797 124 A HA -0.228 4.092 4.320 -0.000 0.000 0.251 124 A C 0.452 178.159 177.584 0.204 0.000 0.963 124 A CA 1.360 53.493 52.037 0.160 0.000 1.494 124 A CB -2.657 16.439 19.000 0.160 0.000 0.978 124 A HN 0.690 nan 8.150 nan 0.000 0.821 125 H N 0.246 119.350 119.070 0.056 0.000 3.209 125 H HA 0.729 5.284 4.556 -0.000 0.000 0.225 125 H C 0.421 175.795 175.328 0.077 0.000 1.599 125 H CA -0.057 56.039 56.048 0.081 0.000 1.691 125 H CB 0.340 30.167 29.762 0.108 0.000 1.473 125 H HN 0.734 nan 8.280 nan 0.000 0.981 126 D N -2.641 117.906 120.400 0.245 0.000 2.738 126 D HA 0.115 4.755 4.640 -0.000 0.000 0.308 126 D C 1.297 177.682 176.300 0.143 0.000 1.311 126 D CA -0.109 53.985 54.000 0.157 0.000 0.799 126 D CB 0.230 41.121 40.800 0.152 0.000 1.332 126 D HN 0.638 nan 8.370 nan 0.000 0.441 127 G N 0.078 108.940 108.800 0.104 0.000 2.816 127 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.229 127 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.229 127 G C 1.361 176.326 174.900 0.108 0.000 1.158 127 G CA 3.590 48.742 45.100 0.087 0.000 0.761 127 G HN 1.015 nan 8.290 nan 0.000 0.636 128 T N -1.774 112.863 114.554 0.138 0.000 2.985 128 T HA 0.319 4.669 4.350 -0.000 0.000 0.266 128 T C 1.971 176.771 174.700 0.167 0.000 1.076 128 T CA 1.050 63.239 62.100 0.147 0.000 1.135 128 T CB -0.393 68.584 68.868 0.181 0.000 0.890 128 T HN 1.843 nan 8.240 nan 0.000 0.480 129 G N 1.907 110.828 108.800 0.202 0.000 2.295 129 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 129 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 129 G C -0.047 175.021 174.900 0.280 0.000 1.055 129 G CA -0.024 45.243 45.100 0.279 0.000 0.922 129 G HN 0.697 nan 8.290 nan 0.000 0.503 130 R N -1.071 119.542 120.500 0.189 0.000 2.486 130 R HA 0.409 4.749 4.340 -0.000 0.000 0.286 130 R C -0.080 176.255 176.300 0.058 0.000 0.999 130 R CA -0.979 55.197 56.100 0.127 0.000 0.993 130 R CB 0.749 31.081 30.300 0.053 0.000 1.084 130 R HN 0.125 nan 8.270 nan 0.000 0.487 131 F N 4.111 123.962 119.950 -0.165 0.000 2.512 131 F HA 0.066 4.593 4.527 -0.000 0.000 0.350 131 F C 0.383 176.018 175.800 -0.276 0.000 1.212 131 F CA -0.571 57.190 58.000 -0.399 0.000 1.099 131 F CB 0.044 38.652 39.000 -0.652 0.000 1.238 131 F HN 0.198 nan 8.300 nan 0.000 0.600 132 V N 5.561 125.301 119.914 -0.289 0.000 2.719 132 V HA 0.431 4.551 4.120 -0.000 0.000 0.330 132 V C -2.914 173.044 176.094 -0.226 0.000 1.224 132 V CA -1.274 60.836 62.300 -0.316 0.000 1.314 132 V CB 0.371 31.942 31.823 -0.421 0.000 1.416 132 V HN 0.408 nan 8.190 nan 0.000 0.651 133 P HA 0.210 nan 4.420 nan 0.000 0.276 133 P C -1.253 176.098 177.300 0.085 0.000 1.230 133 P CA 0.164 63.202 63.100 -0.104 0.000 0.776 133 P CB 0.989 32.630 31.700 -0.098 0.000 0.888 134 Y N 3.374 123.626 120.300 -0.079 0.000 2.836 134 Y HA 0.329 4.879 4.550 -0.000 0.000 0.359 134 Y C -0.680 175.229 175.900 0.015 0.000 1.060 134 Y CA -2.351 55.744 58.100 -0.008 0.000 1.161 134 Y CB -0.394 38.032 38.460 -0.056 0.000 1.225 134 Y HN 0.348 nan 8.280 nan 0.000 0.621 135 W N 5.019 126.374 121.300 0.091 0.000 2.347 135 W HA 0.145 4.805 4.660 -0.000 0.000 0.333 135 W C 0.072 176.459 176.519 -0.219 0.000 1.383 135 W CA 0.764 58.077 57.345 -0.054 0.000 1.283 135 W CB 0.298 29.756 29.460 -0.004 0.000 1.253 135 W HN 0.657 nan 8.180 nan 0.000 0.563 136 N N 1.048 119.716 118.700 -0.053 0.000 2.452 136 N HA 0.224 4.964 4.740 -0.000 0.000 0.277 136 N C -0.928 174.523 175.510 -0.098 0.000 1.078 136 N CA -1.090 51.813 53.050 -0.244 0.000 0.947 136 N CB 1.297 39.253 38.487 -0.885 0.000 1.655 136 N HN 0.235 nan 8.380 nan 0.000 0.490 137 K N 1.553 121.929 120.400 -0.040 0.000 2.743 137 K HA 0.065 4.385 4.320 -0.000 0.000 0.219 137 K C 0.910 177.491 176.600 -0.032 0.000 1.003 137 K CA 0.165 56.442 56.287 -0.017 0.000 1.156 137 K CB -0.178 32.320 32.500 -0.004 0.000 0.932 137 K HN 0.640 nan 8.250 nan 0.000 0.490 138 M N 0.845 120.399 119.600 -0.075 0.000 2.358 138 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 138 M C -0.639 175.637 176.300 -0.040 0.000 1.064 138 M CA 1.458 56.724 55.300 -0.056 0.000 1.093 138 M CB 0.259 32.813 32.600 -0.077 0.000 1.401 138 M HN 0.105 nan 8.290 nan 0.000 0.440 139 N N -0.243 118.434 118.700 -0.038 0.000 2.790 139 N HA 0.372 5.112 4.740 -0.000 0.000 0.256 139 N C 0.320 175.823 175.510 -0.013 0.000 1.409 139 N CA 0.361 53.395 53.050 -0.027 0.000 0.799 139 N CB 0.719 39.184 38.487 -0.036 0.000 1.170 139 N HN 0.264 nan 8.380 nan 0.000 0.507 140 G N 0.392 109.191 108.800 -0.002 0.000 3.469 140 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.225 140 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.225 140 G C 0.646 175.550 174.900 0.006 0.000 1.403 140 G CA 1.506 46.609 45.100 0.005 0.000 1.265 140 G HN 0.601 nan 8.290 nan 0.000 0.625 141 T N 1.219 115.775 114.554 0.004 0.000 2.909 141 T HA 0.596 4.946 4.350 -0.000 0.000 0.289 141 T C 0.631 175.348 174.700 0.030 0.000 1.005 141 T CA 0.582 62.691 62.100 0.015 0.000 1.084 141 T CB 0.995 69.871 68.868 0.013 0.000 0.975 141 T HN 1.332 nan 8.240 nan 0.000 0.509 142 A N 4.039 126.901 122.820 0.071 0.000 2.915 142 A HA 0.491 4.811 4.320 -0.000 0.000 0.292 142 A C 0.703 178.437 177.584 0.249 0.000 1.632 142 A CA -0.612 51.520 52.037 0.158 0.000 1.337 142 A CB -0.776 18.320 19.000 0.160 0.000 1.111 142 A HN 0.812 nan 8.150 nan 0.000 0.569 143 S N 0.734 116.478 115.700 0.073 0.000 2.654 143 S HA 0.659 5.129 4.470 -0.000 0.000 0.283 143 S C -0.114 174.202 174.600 -0.473 0.000 1.180 143 S CA -0.743 57.373 58.200 -0.140 0.000 1.021 143 S CB 1.727 64.838 63.200 -0.149 0.000 1.018 143 S HN 0.972 nan 8.310 nan 0.000 0.532 144 V N 0.647 119.969 119.914 -0.987 0.000 2.483 144 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 144 V C -0.177 175.636 176.094 -0.469 0.000 1.035 144 V CA -0.295 61.403 62.300 -1.003 0.000 0.896 144 V CB 0.835 31.578 31.823 -1.800 0.000 0.986 144 V HN 1.348 nan 8.190 nan 0.000 0.447 145 A N 8.074 130.737 122.820 -0.262 0.000 2.515 145 A HA 0.999 5.319 4.320 -0.000 0.000 0.296 145 A C -3.039 174.545 177.584 0.000 0.000 1.094 145 A CA -1.812 50.165 52.037 -0.099 0.000 0.718 145 A CB 2.263 21.233 19.000 -0.050 0.000 1.307 145 A HN 0.664 nan 8.150 nan 0.000 0.408 146 P HA 0.329 nan 4.420 nan 0.000 0.275 146 P C -0.448 176.918 177.300 0.110 0.000 1.228 146 P CA -0.095 63.030 63.100 0.042 0.000 0.786 146 P CB 0.558 32.291 31.700 0.054 0.000 0.927 147 L N 1.914 123.189 121.223 0.086 0.000 2.483 147 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 147 L C 0.793 177.839 176.870 0.293 0.000 1.220 147 L CA 0.032 54.947 54.840 0.125 0.000 0.833 147 L CB -0.262 41.809 42.059 0.020 0.000 1.102 147 L HN 0.237 nan 8.230 nan 0.000 0.490 148 L N 2.132 123.524 121.223 0.282 0.000 2.330 148 L HA 0.456 4.796 4.340 -0.000 0.000 0.271 148 L C 0.122 177.067 176.870 0.125 0.000 1.013 148 L CA -0.869 53.990 54.840 0.032 0.000 0.816 148 L CB 1.332 43.167 42.059 -0.373 0.000 1.287 148 L HN 0.659 nan 8.230 nan 0.000 0.435 149 H N -0.131 118.944 119.070 0.010 0.000 3.415 149 H HA -0.219 4.337 4.556 -0.000 0.000 0.213 149 H C 0.905 176.163 175.328 -0.117 0.000 1.091 149 H CA 1.329 57.367 56.048 -0.017 0.000 1.182 149 H CB -2.011 27.872 29.762 0.203 0.000 1.160 149 H HN 0.807 nan 8.280 nan 0.000 0.319 150 Y N 0.059 120.383 120.300 0.040 0.000 2.651 150 Y HA 0.098 4.648 4.550 -0.000 0.000 0.296 150 Y C 0.926 176.672 175.900 -0.257 0.000 1.150 150 Y CA 0.711 58.654 58.100 -0.262 0.000 1.348 150 Y CB 0.050 38.272 38.460 -0.396 0.000 0.983 150 Y HN -0.023 nan 8.280 nan 0.000 0.555 151 D N 0.456 120.696 120.400 -0.268 0.000 2.889 151 D HA 0.116 4.756 4.640 -0.000 0.000 0.243 151 D C 0.731 177.006 176.300 -0.041 0.000 1.270 151 D CA 0.786 54.734 54.000 -0.086 0.000 0.838 151 D CB -0.035 40.695 40.800 -0.117 0.000 1.040 151 D HN 0.519 nan 8.370 nan 0.000 0.480 152 S N -2.518 113.160 115.700 -0.036 0.000 3.784 152 S HA -0.024 4.446 4.470 -0.000 0.000 0.112 152 S C -0.042 174.532 174.600 -0.043 0.000 0.832 152 S CA -0.524 57.658 58.200 -0.030 0.000 1.313 152 S CB -0.289 62.897 63.200 -0.023 0.000 0.938 152 S HN -0.006 nan 8.310 nan 0.000 0.711 153 S N 0.603 116.247 115.700 -0.093 0.000 2.482 153 S HA 0.547 5.017 4.470 -0.000 0.000 0.303 153 S C 0.433 174.879 174.600 -0.258 0.000 1.091 153 S CA -0.322 57.796 58.200 -0.137 0.000 1.057 153 S CB 1.353 64.548 63.200 -0.008 0.000 1.031 153 S HN 0.214 nan 8.310 nan 0.000 0.485 154 D N 2.454 122.725 120.400 -0.215 0.000 2.133 154 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 154 D C 1.607 177.794 176.300 -0.188 0.000 1.001 154 D CA 2.277 56.173 54.000 -0.173 0.000 0.844 154 D CB -0.608 40.111 40.800 -0.135 0.000 0.944 154 D HN 0.889 nan 8.370 nan 0.000 0.447 155 Y N -1.090 119.070 120.300 -0.233 0.000 2.283 155 Y HA -0.295 4.255 4.550 -0.000 0.000 0.285 155 Y C 2.114 178.046 175.900 0.053 0.000 1.176 155 Y CA 1.274 59.312 58.100 -0.105 0.000 1.229 155 Y CB -0.784 37.576 38.460 -0.167 0.000 0.975 155 Y HN 0.113 nan 8.280 nan 0.000 0.537 156 Y N -0.094 119.774 120.300 -0.720 0.000 2.559 156 Y HA 0.102 4.652 4.550 -0.000 0.000 0.279 156 Y C 2.302 178.082 175.900 -0.200 0.000 1.117 156 Y CA 0.472 58.337 58.100 -0.392 0.000 1.263 156 Y CB -0.123 38.046 38.460 -0.486 0.000 1.230 156 Y HN -0.039 nan 8.280 nan 0.000 0.528 157 Q N 0.758 120.478 119.800 -0.133 0.000 2.020 157 Q HA -0.159 4.180 4.340 -0.000 0.000 0.202 157 Q C 2.338 178.223 176.000 -0.191 0.000 0.982 157 Q CA 1.802 57.535 55.803 -0.118 0.000 0.838 157 Q CB -0.629 28.059 28.738 -0.083 0.000 0.899 157 Q HN 0.526 nan 8.270 nan 0.000 0.423 158 L N 0.470 121.594 121.223 -0.165 0.000 1.994 158 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 158 L C -0.496 176.249 176.870 -0.209 0.000 1.071 158 L CA 1.430 56.179 54.840 -0.151 0.000 0.745 158 L CB -1.782 40.217 42.059 -0.099 0.000 0.892 158 L HN 0.160 nan 8.230 nan 0.000 0.431 159 P HA -0.209 nan 4.420 nan 0.000 0.217 159 P C 1.393 178.367 177.300 -0.543 0.000 1.148 159 P CA 1.428 64.382 63.100 -0.243 0.000 0.828 159 P CB -0.029 31.592 31.700 -0.131 0.000 0.783 160 K N -0.450 119.510 120.400 -0.733 0.000 2.057 160 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 160 K C 1.953 178.132 176.600 -0.701 0.000 1.050 160 K CA 1.453 57.020 56.287 -1.200 0.000 0.935 160 K CB -0.419 31.639 32.500 -0.736 0.000 0.715 160 K HN -0.008 nan 8.250 nan 0.000 0.439 161 A N 0.350 122.931 122.820 -0.397 0.000 1.898 161 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 161 A C 2.117 179.573 177.584 -0.212 0.000 1.183 161 A CA 1.943 53.831 52.037 -0.249 0.000 0.622 161 A CB -0.718 18.184 19.000 -0.163 0.000 0.824 161 A HN 0.560 nan 8.150 nan 0.000 0.444 162 T N -3.233 111.199 114.554 -0.204 0.000 3.035 162 T HA 0.062 4.412 4.350 -0.000 0.000 0.259 162 T C 0.504 175.121 174.700 -0.139 0.000 1.078 162 T CA 0.915 62.931 62.100 -0.140 0.000 1.132 162 T CB -0.419 68.388 68.868 -0.103 0.000 0.900 162 T HN 0.583 nan 8.240 nan 0.000 0.480 163 E N 1.002 121.083 120.200 -0.199 0.000 2.476 163 E HA -0.146 4.204 4.350 -0.000 0.000 0.251 163 E C -0.608 175.964 176.600 -0.047 0.000 1.130 163 E CA 0.418 56.746 56.400 -0.121 0.000 0.736 163 E CB -0.969 28.684 29.700 -0.078 0.000 1.298 163 E HN 0.530 nan 8.360 nan 0.000 0.400 164 K N 0.467 120.835 120.400 -0.053 0.000 2.509 164 K HA 0.281 4.601 4.320 -0.000 0.000 0.266 164 K C -0.460 176.130 176.600 -0.017 0.000 0.987 164 K CA -0.953 55.320 56.287 -0.024 0.000 0.868 164 K CB 1.310 33.793 32.500 -0.027 0.000 1.421 164 K HN -0.119 nan 8.250 nan 0.000 0.444 165 D N 0.702 121.101 120.400 -0.002 0.000 2.406 165 D HA 0.153 4.793 4.640 -0.000 0.000 0.234 165 D C -0.197 176.102 176.300 -0.002 0.000 1.196 165 D CA 0.362 54.367 54.000 0.008 0.000 0.881 165 D CB 0.516 41.327 40.800 0.018 0.000 1.205 165 D HN 0.037 nan 8.370 nan 0.000 0.453 166 V N 1.084 121.001 119.914 0.005 0.000 3.000 166 V HA 0.191 4.311 4.120 -0.000 0.000 0.300 166 V C -1.086 174.982 176.094 -0.044 0.000 1.251 166 V CA -0.956 61.336 62.300 -0.013 0.000 0.972 166 V CB 2.276 34.096 31.823 -0.006 0.000 1.065 166 V HN 0.335 nan 8.190 nan 0.000 0.431 167 L N 5.001 126.165 121.223 -0.099 0.000 2.337 167 L HA 0.630 4.970 4.340 -0.000 0.000 0.269 167 L C 0.635 177.485 176.870 -0.033 0.000 1.018 167 L CA 0.090 54.781 54.840 -0.249 0.000 0.876 167 L CB 1.042 42.782 42.059 -0.531 0.000 1.236 167 L HN 0.951 nan 8.230 nan 0.000 0.436 168 T N 0.995 115.572 114.554 0.038 0.000 2.791 168 T HA 0.160 4.510 4.350 -0.000 0.000 0.323 168 T C 0.529 175.363 174.700 0.223 0.000 1.082 168 T CA -0.409 61.758 62.100 0.112 0.000 1.084 168 T CB 0.398 69.321 68.868 0.092 0.000 0.992 168 T HN 0.582 nan 8.240 nan 0.000 0.547 169 E N 1.963 122.261 120.200 0.163 0.000 2.410 169 E HA 0.221 4.571 4.350 -0.000 0.000 0.255 169 E C -2.129 174.615 176.600 0.239 0.000 1.194 169 E CA -1.853 54.627 56.400 0.133 0.000 0.955 169 E CB -0.124 29.605 29.700 0.049 0.000 0.988 169 E HN 0.569 nan 8.360 nan 0.000 0.461 170 P HA 0.068 nan 4.420 nan 0.000 0.276 170 P C -0.899 176.630 177.300 0.381 0.000 1.235 170 P CA 0.207 63.462 63.100 0.259 0.000 0.772 170 P CB 0.046 31.790 31.700 0.072 0.000 0.871 171 Y N 1.204 121.662 120.300 0.263 0.000 2.659 171 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 171 Y C -1.360 174.883 175.900 0.572 0.000 1.064 171 Y CA -2.463 55.843 58.100 0.344 0.000 1.141 171 Y CB 0.645 39.263 38.460 0.263 0.000 1.316 171 Y HN 0.157 nan 8.280 nan 0.000 0.509 172 F N 3.131 123.315 119.950 0.390 0.000 2.308 172 F HA 0.443 4.970 4.527 -0.000 0.000 0.370 172 F C -1.566 174.338 175.800 0.175 0.000 1.100 172 F CA -1.368 56.753 58.000 0.202 0.000 1.108 172 F CB 0.172 39.272 39.000 0.165 0.000 1.293 172 F HN 0.540 nan 8.300 nan 0.000 0.478 173 Y N 4.146 124.170 120.300 -0.459 0.000 2.393 173 Y HA 0.413 4.963 4.550 -0.000 0.000 0.341 173 Y C 0.631 176.277 175.900 -0.422 0.000 0.988 173 Y CA -1.161 56.770 58.100 -0.281 0.000 1.078 173 Y CB 1.125 39.414 38.460 -0.285 0.000 1.203 173 Y HN 0.609 nan 8.280 nan 0.000 0.453 174 E N 3.800 123.553 120.200 -0.745 0.000 2.257 174 E HA -0.240 4.110 4.350 -0.000 0.000 0.224 174 E C 1.135 177.423 176.600 -0.519 0.000 1.286 174 E CA 1.649 57.680 56.400 -0.616 0.000 0.716 174 E CB -1.340 27.963 29.700 -0.661 0.000 1.159 174 E HN 1.150 nan 8.360 nan 0.000 0.367 175 G N -2.641 105.681 108.800 -0.798 0.000 2.245 175 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 175 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 175 G C 0.388 174.760 174.900 -0.879 0.000 0.985 175 G CA 0.297 44.894 45.100 -0.839 0.000 0.625 175 G HN 0.763 nan 8.290 nan 0.000 0.536 176 V N 0.559 120.050 119.914 -0.705 0.000 2.850 176 V HA 0.771 4.891 4.120 -0.000 0.000 0.315 176 V C -0.079 175.820 176.094 -0.324 0.000 1.064 176 V CA -1.186 60.891 62.300 -0.371 0.000 0.979 176 V CB 1.398 33.156 31.823 -0.110 0.000 1.039 176 V HN 0.216 nan 8.190 nan 0.000 0.452 177 F N 6.811 126.825 119.950 0.107 0.000 2.421 177 F HA 0.487 5.014 4.527 -0.000 0.000 0.358 177 F C 0.662 176.494 175.800 0.054 0.000 1.115 177 F CA -0.341 57.749 58.000 0.151 0.000 1.160 177 F CB 0.898 40.038 39.000 0.234 0.000 1.123 177 F HN 0.468 nan 8.300 nan 0.000 0.508 178 M N 2.685 122.367 119.600 0.137 0.000 2.755 178 M HA 0.865 5.345 4.480 -0.000 0.000 0.298 178 M C -1.826 174.569 176.300 0.158 0.000 1.251 178 M CA -1.099 54.245 55.300 0.074 0.000 0.817 178 M CB 2.311 34.859 32.600 -0.087 0.000 1.760 178 M HN 0.200 nan 8.290 nan 0.000 0.473 179 V N 0.789 120.863 119.914 0.267 0.000 2.709 179 V HA 0.619 4.739 4.120 -0.000 0.000 0.308 179 V C -0.951 175.372 176.094 0.382 0.000 1.062 179 V CA -0.286 62.228 62.300 0.356 0.000 0.901 179 V CB 2.604 34.644 31.823 0.362 0.000 1.003 179 V HN 1.012 nan 8.190 nan 0.000 0.425 180 S N 3.967 119.883 115.700 0.360 0.000 2.503 180 S HA 0.687 5.157 4.470 -0.000 0.000 0.301 180 S C -1.514 173.224 174.600 0.231 0.000 1.087 180 S CA -0.344 58.089 58.200 0.388 0.000 1.042 180 S CB 1.325 64.770 63.200 0.408 0.000 1.043 180 S HN 0.551 nan 8.310 nan 0.000 0.489 181 Y N 1.618 122.034 120.300 0.193 0.000 2.721 181 Y HA 0.444 4.994 4.550 -0.000 0.000 0.328 181 Y C -0.148 175.798 175.900 0.078 0.000 1.003 181 Y CA -0.788 57.373 58.100 0.102 0.000 1.275 181 Y CB 0.330 38.822 38.460 0.053 0.000 1.097 181 Y HN 0.306 nan 8.280 nan 0.000 0.514 182 V N 1.257 121.292 119.914 0.201 0.000 2.630 182 V HA 0.726 4.846 4.120 -0.000 0.000 0.305 182 V C -0.117 176.023 176.094 0.076 0.000 1.046 182 V CA -0.931 61.460 62.300 0.151 0.000 0.934 182 V CB 1.940 33.893 31.823 0.217 0.000 1.003 182 V HN 0.557 nan 8.190 nan 0.000 0.451 183 S N 4.586 120.307 115.700 0.036 0.000 2.750 183 S HA 0.536 5.006 4.470 -0.000 0.000 0.276 183 S C -2.857 171.745 174.600 0.003 0.000 1.165 183 S CA -1.173 57.038 58.200 0.019 0.000 1.047 183 S CB 2.127 65.333 63.200 0.011 0.000 1.056 183 S HN 0.634 nan 8.310 nan 0.000 0.481 184 P HA 0.254 nan 4.420 nan 0.000 0.269 184 P C -0.619 176.669 177.300 -0.020 0.000 1.215 184 P CA -0.322 62.829 63.100 0.085 0.000 0.780 184 P CB 0.422 32.252 31.700 0.216 0.000 0.898 185 I N 2.769 123.238 120.570 -0.167 0.000 2.330 185 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 185 I C 0.485 176.511 176.117 -0.151 0.000 1.001 185 I CA -0.621 60.567 61.300 -0.187 0.000 1.193 185 I CB 0.862 38.657 38.000 -0.341 0.000 1.345 185 I HN 0.099 nan 8.210 nan 0.000 0.461 186 M N 6.428 126.007 119.600 -0.034 0.000 2.047 186 M HA 0.285 4.765 4.480 -0.000 0.000 0.342 186 M C -0.181 176.128 176.300 0.014 0.000 1.058 186 M CA -0.363 54.943 55.300 0.010 0.000 0.991 186 M CB 1.063 33.689 32.600 0.044 0.000 1.474 186 M HN 0.398 nan 8.290 nan 0.000 0.419 187 K N 3.774 124.181 120.400 0.013 0.000 2.180 187 K HA 0.109 4.429 4.320 -0.000 0.000 0.250 187 K C 0.065 176.686 176.600 0.036 0.000 1.135 187 K CA -0.098 56.210 56.287 0.034 0.000 1.037 187 K CB 0.089 32.618 32.500 0.049 0.000 1.624 187 K HN 0.711 nan 8.250 nan 0.000 0.382 188 E N 1.045 121.265 120.200 0.034 0.000 2.708 188 E HA -0.291 4.059 4.350 -0.000 0.000 0.150 188 E C 0.327 176.948 176.600 0.036 0.000 1.853 188 E CA 0.828 57.247 56.400 0.032 0.000 0.643 188 E CB -1.871 27.846 29.700 0.027 0.000 1.078 188 E HN 0.887 nan 8.360 nan 0.000 0.345 189 G N 1.780 110.603 108.800 0.039 0.000 2.304 189 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 189 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 189 G C 0.063 175.000 174.900 0.061 0.000 1.014 189 G CA 0.663 45.789 45.100 0.043 0.000 0.619 189 G HN 0.578 nan 8.290 nan 0.000 0.525 190 E N -0.193 120.047 120.200 0.065 0.000 2.191 190 E HA 0.504 4.853 4.350 -0.000 0.000 0.278 190 E C -0.771 175.898 176.600 0.115 0.000 0.972 190 E CA -0.979 55.475 56.400 0.091 0.000 0.804 190 E CB 1.376 31.120 29.700 0.074 0.000 1.110 190 E HN 0.253 nan 8.360 nan 0.000 0.394 191 F N 2.532 122.477 119.950 -0.008 0.000 2.464 191 F HA 0.299 4.826 4.527 -0.000 0.000 0.353 191 F C 0.826 176.611 175.800 -0.024 0.000 1.191 191 F CA -0.294 57.683 58.000 -0.038 0.000 1.147 191 F CB 0.356 39.319 39.000 -0.062 0.000 1.294 191 F HN 0.526 nan 8.300 nan 0.000 0.583 192 A N 4.188 126.724 122.820 -0.473 0.000 1.975 192 A HA 0.559 4.878 4.320 -0.000 0.000 0.215 192 A C 1.251 178.369 177.584 -0.776 0.000 1.170 192 A CA 1.001 52.796 52.037 -0.404 0.000 0.656 192 A CB -0.745 18.175 19.000 -0.134 0.000 0.821 192 A HN 1.139 nan 8.150 nan 0.000 0.449 193 G N -1.549 106.479 108.800 -1.286 0.000 2.333 193 G HA2 0.390 4.350 3.960 -0.000 0.000 0.288 193 G HA3 0.390 4.350 3.960 -0.000 0.000 0.288 193 G C -0.655 173.749 174.900 -0.826 0.000 1.286 193 G CA -0.299 44.088 45.100 -1.189 0.000 0.865 193 G HN 0.837 nan 8.290 nan 0.000 0.506 194 I N -1.777 118.541 120.570 -0.419 0.000 3.076 194 I HA 0.951 5.121 4.170 -0.000 0.000 0.313 194 I C 0.260 176.280 176.117 -0.162 0.000 1.053 194 I CA -1.015 60.185 61.300 -0.166 0.000 1.048 194 I CB 2.197 40.233 38.000 0.059 0.000 1.264 194 I HN 1.099 nan 8.210 nan 0.000 0.498 195 G N 0.866 109.607 108.800 -0.098 0.000 2.732 195 G HA2 0.658 4.617 3.960 -0.000 0.000 0.295 195 G HA3 0.658 4.617 3.960 -0.000 0.000 0.295 195 G C -0.924 173.833 174.900 -0.238 0.000 1.456 195 G CA -0.452 44.556 45.100 -0.152 0.000 1.050 195 G HN 1.124 nan 8.290 nan 0.000 0.525 196 G N -0.879 107.527 108.800 -0.656 0.000 2.866 196 G HA2 0.948 4.908 3.960 -0.000 0.000 0.289 196 G HA3 0.948 4.908 3.960 -0.000 0.000 0.289 196 G C -0.901 173.447 174.900 -0.920 0.000 1.396 196 G CA -0.095 44.551 45.100 -0.756 0.000 0.848 196 G HN 1.787 nan 8.290 nan 0.000 0.515 197 V N -2.555 117.179 119.914 -0.300 0.000 3.159 197 V HA 0.876 4.996 4.120 -0.000 0.000 0.308 197 V C -1.894 174.417 176.094 0.361 0.000 1.190 197 V CA -1.023 61.276 62.300 -0.001 0.000 1.037 197 V CB 2.253 34.034 31.823 -0.070 0.000 1.060 197 V HN 0.564 nan 8.190 nan 0.000 0.437 198 D N 0.738 121.368 120.400 0.383 0.000 2.457 198 D HA 0.827 5.467 4.640 -0.000 0.000 0.240 198 D C -1.059 175.406 176.300 0.275 0.000 1.041 198 D CA -0.115 54.111 54.000 0.375 0.000 0.861 198 D CB 2.201 43.208 40.800 0.345 0.000 1.394 198 D HN 0.688 nan 8.370 nan 0.000 0.473 199 V N 0.961 121.065 119.914 0.316 0.000 2.760 199 V HA 0.518 4.638 4.120 -0.000 0.000 0.309 199 V C -0.216 176.054 176.094 0.294 0.000 1.077 199 V CA -0.895 61.578 62.300 0.289 0.000 0.910 199 V CB 2.034 34.079 31.823 0.371 0.000 1.008 199 V HN 0.688 nan 8.190 nan 0.000 0.424 200 S N 4.198 120.065 115.700 0.278 0.000 2.578 200 S HA 0.542 5.012 4.470 -0.000 0.000 0.283 200 S C 0.803 175.586 174.600 0.305 0.000 1.195 200 S CA -0.694 57.662 58.200 0.261 0.000 1.050 200 S CB 1.152 64.484 63.200 0.218 0.000 1.012 200 S HN 0.580 nan 8.310 nan 0.000 0.511 201 L N 1.224 122.620 121.223 0.288 0.000 2.353 201 L HA -0.056 4.283 4.340 -0.000 0.000 0.220 201 L C 2.755 179.771 176.870 0.243 0.000 1.133 201 L CA 1.265 56.262 54.840 0.262 0.000 0.798 201 L CB -0.541 41.667 42.059 0.250 0.000 0.922 201 L HN 0.906 nan 8.230 nan 0.000 0.445 202 E N 0.033 120.387 120.200 0.257 0.000 2.077 202 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 202 E C 2.132 178.876 176.600 0.241 0.000 0.989 202 E CA 1.424 57.959 56.400 0.225 0.000 0.800 202 E CB -0.081 29.741 29.700 0.205 0.000 0.746 202 E HN 0.468 nan 8.360 nan 0.000 0.452 203 Y N 0.714 121.103 120.300 0.148 0.000 2.184 203 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 203 Y C 2.064 178.054 175.900 0.150 0.000 1.129 203 Y CA 1.176 59.361 58.100 0.142 0.000 1.144 203 Y CB -0.451 38.099 38.460 0.150 0.000 0.995 203 Y HN -0.128 nan 8.280 nan 0.000 0.513 204 V N 0.935 120.905 119.914 0.092 0.000 2.250 204 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 204 V C 2.244 178.316 176.094 -0.037 0.000 1.060 204 V CA 2.438 64.746 62.300 0.014 0.000 1.030 204 V CB -0.905 31.016 31.823 0.162 0.000 0.643 204 V HN 0.461 nan 8.190 nan 0.000 0.445 205 D N -0.203 120.221 120.400 0.039 0.000 2.117 205 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 205 D C 2.182 178.493 176.300 0.018 0.000 0.987 205 D CA 1.733 55.760 54.000 0.046 0.000 0.829 205 D CB -0.198 40.661 40.800 0.100 0.000 0.961 205 D HN 0.607 nan 8.370 nan 0.000 0.460 206 E N -0.437 119.763 120.200 -0.000 0.000 2.070 206 E HA -0.193 4.156 4.350 -0.000 0.000 0.197 206 E C 2.036 178.605 176.600 -0.051 0.000 1.004 206 E CA 1.778 58.172 56.400 -0.011 0.000 0.805 206 E CB 0.053 29.761 29.700 0.014 0.000 0.744 206 E HN 0.224 nan 8.360 nan 0.000 0.451 207 V N 0.177 119.995 119.914 -0.160 0.000 2.488 207 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 207 V C 2.368 178.547 176.094 0.141 0.000 1.046 207 V CA 1.098 63.365 62.300 -0.055 0.000 1.053 207 V CB -0.053 31.682 31.823 -0.147 0.000 0.679 207 V HN 0.191 nan 8.190 nan 0.000 0.458 208 V N 0.026 119.982 119.914 0.070 0.000 2.307 208 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 208 V C 2.379 178.480 176.094 0.011 0.000 1.045 208 V CA 2.324 64.605 62.300 -0.032 0.000 1.024 208 V CB -0.258 31.437 31.823 -0.215 0.000 0.651 208 V HN 0.559 nan 8.190 nan 0.000 0.449 209 S N -0.660 115.057 115.700 0.029 0.000 2.603 209 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 209 S C 1.698 176.340 174.600 0.069 0.000 0.972 209 S CA 0.321 58.555 58.200 0.057 0.000 0.935 209 S CB -0.179 63.061 63.200 0.067 0.000 0.769 209 S HN 0.489 nan 8.310 nan 0.000 0.536 210 K N 0.994 121.439 120.400 0.074 0.000 2.366 210 K HA 0.096 4.416 4.320 -0.000 0.000 0.198 210 K C 0.422 177.077 176.600 0.091 0.000 1.044 210 K CA 0.319 56.654 56.287 0.080 0.000 0.973 210 K CB -0.138 32.411 32.500 0.081 0.000 0.767 210 K HN 0.221 nan 8.250 nan 0.000 0.475 211 V N 2.505 122.469 119.914 0.084 0.000 2.508 211 V HA 0.132 4.252 4.120 -0.000 0.000 0.281 211 V C 0.386 176.553 176.094 0.121 0.000 1.041 211 V CA -0.189 62.148 62.300 0.063 0.000 1.016 211 V CB 0.824 32.616 31.823 -0.051 0.000 0.984 211 V HN 0.143 nan 8.190 nan 0.000 0.478 212 R N 2.214 122.808 120.500 0.157 0.000 2.807 212 R HA 0.723 5.063 4.340 -0.000 0.000 0.276 212 R C -0.903 175.534 176.300 0.227 0.000 0.979 212 R CA -0.464 55.749 56.100 0.188 0.000 0.928 212 R CB 2.238 32.634 30.300 0.160 0.000 1.191 212 R HN 0.716 nan 8.270 nan 0.000 0.471 213 T N 2.200 116.898 114.554 0.240 0.000 3.032 213 T HA 0.508 4.858 4.350 -0.000 0.000 0.312 213 T C -0.681 174.261 174.700 0.403 0.000 1.078 213 T CA -0.142 62.134 62.100 0.293 0.000 1.028 213 T CB 0.293 69.307 68.868 0.243 0.000 1.091 213 T HN 0.495 nan 8.240 nan 0.000 0.457 214 F N 2.366 122.361 119.950 0.075 0.000 2.185 214 F HA -0.287 4.240 4.527 -0.000 0.000 0.318 214 F C 1.426 177.267 175.800 0.069 0.000 1.440 214 F CA 1.791 59.828 58.000 0.061 0.000 0.920 214 F CB -1.382 37.653 39.000 0.058 0.000 4.125 214 F HN 0.646 nan 8.300 nan 0.000 0.137 215 D N -1.240 119.352 120.400 0.319 0.000 3.032 215 D HA 0.127 4.766 4.640 -0.000 0.000 0.280 215 D C 1.896 178.305 176.300 0.182 0.000 1.381 215 D CA 1.995 56.108 54.000 0.189 0.000 1.068 215 D CB -0.901 39.990 40.800 0.151 0.000 1.148 215 D HN 0.557 nan 8.370 nan 0.000 0.401 216 T N -0.503 114.163 114.554 0.188 0.000 2.951 216 T HA 0.115 4.465 4.350 -0.000 0.000 0.268 216 T C 1.443 176.296 174.700 0.254 0.000 1.073 216 T CA 0.486 62.696 62.100 0.184 0.000 1.134 216 T CB -0.721 68.246 68.868 0.165 0.000 0.884 216 T HN 0.157 nan 8.240 nan 0.000 0.479 217 G N 1.812 110.757 108.800 0.242 0.000 2.368 217 G HA2 0.356 4.316 3.960 -0.000 0.000 0.233 217 G HA3 0.356 4.316 3.960 -0.000 0.000 0.233 217 G C -0.358 174.727 174.900 0.308 0.000 1.267 217 G CA -0.097 45.135 45.100 0.221 0.000 0.873 217 G HN 0.662 nan 8.290 nan 0.000 0.539 218 Y N -0.575 119.776 120.300 0.086 0.000 3.068 218 Y HA 0.869 5.419 4.550 -0.000 0.000 0.302 218 Y C -0.007 175.925 175.900 0.053 0.000 1.610 218 Y CA -1.662 56.480 58.100 0.070 0.000 1.078 218 Y CB 0.829 39.321 38.460 0.053 0.000 1.418 218 Y HN 1.065 nan 8.280 nan 0.000 0.525 219 A N 0.386 123.254 122.820 0.079 0.000 2.589 219 A HA 0.735 5.055 4.320 -0.000 0.000 0.296 219 A C -1.818 175.696 177.584 -0.117 0.000 1.062 219 A CA -0.593 51.333 52.037 -0.185 0.000 0.686 219 A CB 0.765 19.595 19.000 -0.283 0.000 1.282 219 A HN 1.203 nan 8.150 nan 0.000 0.404 220 F N -0.227 119.376 119.950 -0.578 0.000 2.599 220 F HA 0.873 5.400 4.527 -0.000 0.000 0.311 220 F C -0.522 174.925 175.800 -0.588 0.000 1.076 220 F CA -1.223 56.488 58.000 -0.482 0.000 0.937 220 F CB 1.535 40.345 39.000 -0.317 0.000 1.282 220 F HN 0.504 nan 8.300 nan 0.000 0.460 221 M N 2.236 121.587 119.600 -0.414 0.000 2.613 221 M HA 0.749 5.229 4.480 -0.000 0.000 0.301 221 M C -1.298 174.855 176.300 -0.244 0.000 1.205 221 M CA -1.266 53.802 55.300 -0.385 0.000 0.950 221 M CB 2.267 34.751 32.600 -0.193 0.000 1.585 221 M HN 0.625 nan 8.290 nan 0.000 0.490 222 V N 0.404 120.178 119.914 -0.233 0.000 3.077 222 V HA 0.364 4.484 4.120 -0.000 0.000 0.299 222 V C -0.475 175.376 176.094 -0.404 0.000 1.276 222 V CA -0.497 61.644 62.300 -0.266 0.000 0.993 222 V CB 2.679 34.319 31.823 -0.305 0.000 1.076 222 V HN 1.070 nan 8.190 nan 0.000 0.434 223 S N 3.581 118.933 115.700 -0.581 0.000 2.634 223 S HA 0.185 4.655 4.470 -0.000 0.000 0.261 223 S C 1.080 175.286 174.600 -0.656 0.000 1.271 223 S CA 0.692 58.196 58.200 -1.160 0.000 0.985 223 S CB 0.631 63.330 63.200 -0.834 0.000 0.968 223 S HN 0.957 nan 8.310 nan 0.000 0.568 224 N N 1.054 119.433 118.700 -0.536 0.000 2.137 224 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 224 N C 1.220 176.663 175.510 -0.112 0.000 1.017 224 N CA 1.814 54.792 53.050 -0.119 0.000 0.859 224 N CB -0.502 38.022 38.487 0.062 0.000 1.002 224 N HN 0.688 nan 8.380 nan 0.000 0.428 225 S N -1.369 114.250 115.700 -0.136 0.000 2.685 225 S HA 0.375 4.845 4.470 -0.000 0.000 0.240 225 S C 1.142 175.702 174.600 -0.066 0.000 0.967 225 S CA -0.033 58.125 58.200 -0.070 0.000 1.009 225 S CB -0.447 62.720 63.200 -0.055 0.000 0.776 225 S HN 0.535 nan 8.310 nan 0.000 0.467 226 G N 0.730 109.443 108.800 -0.146 0.000 2.168 226 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 226 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 226 G C 0.084 174.883 174.900 -0.170 0.000 0.997 226 G CA 0.094 45.094 45.100 -0.168 0.000 0.708 226 G HN 0.618 nan 8.290 nan 0.000 0.520 227 V N 1.049 120.853 119.914 -0.183 0.000 2.585 227 V HA 0.262 4.382 4.120 -0.000 0.000 0.296 227 V C 1.373 177.356 176.094 -0.184 0.000 1.035 227 V CA -0.190 62.002 62.300 -0.180 0.000 1.084 227 V CB 1.106 32.822 31.823 -0.177 0.000 0.953 227 V HN 0.322 nan 8.190 nan 0.000 0.483 228 I N 5.696 126.173 120.570 -0.155 0.000 2.581 228 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 228 I C 1.093 177.190 176.117 -0.034 0.000 1.129 228 I CA 0.544 61.809 61.300 -0.059 0.000 1.397 228 I CB 0.425 38.392 38.000 -0.054 0.000 1.399 228 I HN 0.576 nan 8.210 nan 0.000 0.537 229 L N 5.016 126.239 121.223 -0.000 0.000 2.513 229 L HA 0.186 4.526 4.340 -0.000 0.000 0.222 229 L C 0.787 177.703 176.870 0.075 0.000 1.096 229 L CA 0.250 55.100 54.840 0.017 0.000 0.857 229 L CB -0.218 41.853 42.059 0.019 0.000 1.026 229 L HN 0.749 nan 8.230 nan 0.000 0.469 230 S N -1.633 114.133 115.700 0.109 0.000 2.625 230 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 230 S C -1.285 173.445 174.600 0.215 0.000 1.161 230 S CA -0.640 57.638 58.200 0.129 0.000 0.820 230 S CB 2.882 66.113 63.200 0.051 0.000 1.137 230 S HN 0.154 nan 8.310 nan 0.000 0.470 231 H N 0.315 119.455 119.070 0.116 0.000 3.121 231 H HA 0.378 4.934 4.556 -0.000 0.000 0.337 231 H C -2.853 172.516 175.328 0.069 0.000 1.198 231 H CA -1.201 54.920 56.048 0.123 0.000 1.274 231 H CB 2.285 32.149 29.762 0.170 0.000 1.954 231 H HN 0.455 nan 8.280 nan 0.000 0.531 232 P HA -0.054 nan 4.420 nan 0.000 0.218 232 P C 1.093 178.471 177.300 0.131 0.000 1.152 232 P CA 2.095 65.310 63.100 0.193 0.000 0.826 232 P CB 0.462 32.195 31.700 0.054 0.000 0.790 233 T N -5.804 108.849 114.554 0.165 0.000 3.056 233 T HA 0.061 4.411 4.350 -0.000 0.000 0.243 233 T C 0.988 175.399 174.700 -0.482 0.000 0.995 233 T CA 0.133 62.123 62.100 -0.183 0.000 1.091 233 T CB -0.857 67.892 68.868 -0.199 0.000 0.990 233 T HN 0.081 nan 8.240 nan 0.000 0.464 234 H N 2.443 120.939 119.070 -0.956 0.000 2.820 234 H HA 0.318 4.873 4.556 -0.000 0.000 0.248 234 H C 0.569 175.584 175.328 -0.521 0.000 1.714 234 H CA -0.511 54.912 56.048 -1.043 0.000 1.334 234 H CB 0.678 29.106 29.762 -2.223 0.000 1.693 234 H HN 0.227 nan 8.280 nan 0.000 0.548 235 K N 1.019 121.292 120.400 -0.213 0.000 2.442 235 K HA -0.094 4.226 4.320 -0.000 0.000 0.198 235 K C 0.890 177.504 176.600 0.023 0.000 1.042 235 K CA 0.343 56.616 56.287 -0.023 0.000 0.958 235 K CB 0.296 32.789 32.500 -0.011 0.000 0.766 235 K HN 0.600 nan 8.250 nan 0.000 0.474 236 D N 0.431 120.781 120.400 -0.082 0.000 2.078 236 D HA -0.171 4.468 4.640 -0.000 0.000 0.193 236 D C 1.766 178.188 176.300 0.204 0.000 0.990 236 D CA 0.959 54.969 54.000 0.016 0.000 0.827 236 D CB -0.102 40.645 40.800 -0.089 0.000 0.975 236 D HN 0.241 nan 8.370 nan 0.000 0.451 237 W N 1.677 123.026 121.300 0.081 0.000 2.290 237 W HA -0.100 4.560 4.660 -0.000 0.000 0.311 237 W C 1.225 177.757 176.519 0.021 0.000 1.238 237 W CA 0.070 57.462 57.345 0.078 0.000 1.255 237 W CB -1.174 28.362 29.460 0.125 0.000 1.145 237 W HN -0.018 nan 8.180 nan 0.000 0.506 238 I N 1.374 122.106 120.570 0.269 0.000 3.051 238 I HA 0.009 4.179 4.170 -0.000 0.000 0.290 238 I C 1.493 177.537 176.117 -0.122 0.000 1.166 238 I CA 1.646 63.019 61.300 0.121 0.000 1.479 238 I CB -0.895 37.204 38.000 0.165 0.000 1.505 238 I HN 0.316 nan 8.210 nan 0.000 0.654 239 G N 4.512 113.118 108.800 -0.324 0.000 2.231 239 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.206 239 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.206 239 G C 0.994 175.499 174.900 -0.659 0.000 0.996 239 G CA -0.373 44.197 45.100 -0.884 0.000 0.645 239 G HN 0.444 nan 8.290 nan 0.000 0.498 240 K N -0.403 119.842 120.400 -0.258 0.000 2.424 240 K HA 0.303 4.623 4.320 -0.000 0.000 0.198 240 K C 0.683 177.268 176.600 -0.025 0.000 1.190 240 K CA 0.548 56.795 56.287 -0.066 0.000 0.935 240 K CB 0.306 32.855 32.500 0.081 0.000 1.087 240 K HN 0.244 nan 8.250 nan 0.000 0.524 241 K N 2.289 122.671 120.400 -0.029 0.000 2.164 241 K HA 0.237 4.557 4.320 -0.000 0.000 0.258 241 K C -0.270 176.213 176.600 -0.195 0.000 0.951 241 K CA -0.621 55.611 56.287 -0.092 0.000 0.844 241 K CB 1.541 33.961 32.500 -0.134 0.000 1.099 241 K HN 0.083 nan 8.250 nan 0.000 0.435 242 D N 0.165 120.458 120.400 -0.179 0.000 2.450 242 D HA 0.214 4.854 4.640 -0.000 0.000 0.238 242 D C 1.116 177.252 176.300 -0.272 0.000 1.020 242 D CA -0.809 53.080 54.000 -0.185 0.000 1.010 242 D CB 0.587 41.366 40.800 -0.035 0.000 1.342 242 D HN 0.264 nan 8.370 nan 0.000 0.530 243 L N -0.595 120.454 121.223 -0.290 0.000 2.137 243 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 243 L C 1.898 178.591 176.870 -0.294 0.000 1.085 243 L CA 1.342 55.946 54.840 -0.393 0.000 0.760 243 L CB -0.661 41.140 42.059 -0.430 0.000 0.893 243 L HN 0.433 nan 8.230 nan 0.000 0.434 244 Y N -0.299 119.914 120.300 -0.146 0.000 2.242 244 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 244 Y C 2.399 178.277 175.900 -0.036 0.000 1.137 244 Y CA 1.001 59.052 58.100 -0.082 0.000 1.181 244 Y CB -0.553 37.861 38.460 -0.078 0.000 0.989 244 Y HN 0.197 nan 8.280 nan 0.000 0.527 245 D N -0.303 120.168 120.400 0.118 0.000 2.265 245 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 245 D C 0.365 176.804 176.300 0.232 0.000 0.977 245 D CA 1.136 55.216 54.000 0.134 0.000 0.871 245 D CB -0.431 40.431 40.800 0.103 0.000 0.925 245 D HN 0.324 nan 8.370 nan 0.000 0.485 246 F N 0.255 120.085 119.950 -0.200 0.000 2.752 246 F HA 0.263 4.789 4.527 -0.000 0.000 0.332 246 F C 1.891 177.592 175.800 -0.165 0.000 1.188 246 F CA -0.650 57.209 58.000 -0.235 0.000 1.296 246 F CB 0.123 38.948 39.000 -0.291 0.000 1.526 246 F HN -0.035 nan 8.300 nan 0.000 0.576 247 G N 1.172 109.965 108.800 -0.011 0.000 2.686 247 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.329 247 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.329 247 G C 0.908 175.791 174.900 -0.028 0.000 1.187 247 G CA -0.234 44.843 45.100 -0.038 0.000 0.965 247 G HN 0.952 nan 8.290 nan 0.000 0.549 248 G N -0.254 108.525 108.800 -0.035 0.000 4.641 248 G HA2 0.106 4.066 3.960 -0.000 0.000 0.782 248 G HA3 0.106 4.066 3.960 -0.000 0.000 0.782 248 G C 0.721 175.588 174.900 -0.055 0.000 1.363 248 G CA 1.464 46.538 45.100 -0.043 0.000 0.913 248 G HN 1.600 nan 8.290 nan 0.000 0.622 249 E N -1.471 118.693 120.200 -0.059 0.000 2.576 249 E HA -0.014 4.336 4.350 -0.000 0.000 0.214 249 E C 1.890 178.441 176.600 -0.081 0.000 0.859 249 E CA 0.310 56.671 56.400 -0.065 0.000 1.399 249 E CB 0.073 29.750 29.700 -0.037 0.000 1.374 249 E HN 0.519 nan 8.360 nan 0.000 0.718 250 E N 1.496 121.655 120.200 -0.068 0.000 2.136 250 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 250 E C 2.138 178.660 176.600 -0.130 0.000 1.019 250 E CA 1.156 57.511 56.400 -0.076 0.000 0.819 250 E CB -0.370 29.297 29.700 -0.056 0.000 0.739 250 E HN 0.411 nan 8.360 nan 0.000 0.458 251 L N 0.605 121.735 121.223 -0.154 0.000 2.191 251 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 251 L C 2.277 178.922 176.870 -0.374 0.000 1.103 251 L CA 1.107 55.801 54.840 -0.244 0.000 0.769 251 L CB -0.313 41.625 42.059 -0.202 0.000 0.908 251 L HN 0.148 nan 8.230 nan 0.000 0.438 252 E N -0.180 119.829 120.200 -0.317 0.000 2.158 252 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 252 E C 2.087 178.543 176.600 -0.239 0.000 0.982 252 E CA 0.637 56.815 56.400 -0.370 0.000 0.823 252 E CB 0.143 29.739 29.700 -0.172 0.000 0.766 252 E HN 0.425 nan 8.360 nan 0.000 0.468 253 K N 0.804 121.103 120.400 -0.168 0.000 2.057 253 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 253 K C 2.271 178.784 176.600 -0.145 0.000 1.050 253 K CA 1.006 57.225 56.287 -0.113 0.000 0.935 253 K CB -0.125 32.331 32.500 -0.073 0.000 0.715 253 K HN 0.031 nan 8.250 nan 0.000 0.439 254 A N 1.398 124.071 122.820 -0.245 0.000 1.908 254 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 254 A C 2.285 179.618 177.584 -0.418 0.000 1.181 254 A CA 1.944 53.705 52.037 -0.460 0.000 0.627 254 A CB -0.611 17.965 19.000 -0.706 0.000 0.818 254 A HN 0.174 nan 8.150 nan 0.000 0.445 255 S N -1.027 114.446 115.700 -0.378 0.000 2.356 255 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 255 S C 2.144 176.668 174.600 -0.126 0.000 1.032 255 S CA 1.269 59.289 58.200 -0.299 0.000 1.005 255 S CB -0.355 62.558 63.200 -0.478 0.000 0.867 255 S HN 0.611 nan 8.310 nan 0.000 0.449 256 R N 0.901 121.350 120.500 -0.085 0.000 2.091 256 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 256 R C 1.431 177.723 176.300 -0.013 0.000 1.136 256 R CA 1.792 57.880 56.100 -0.019 0.000 0.959 256 R CB -0.447 29.848 30.300 -0.008 0.000 0.856 256 R HN 0.292 nan 8.270 nan 0.000 0.437 257 D N 0.406 120.794 120.400 -0.020 0.000 2.117 257 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 257 D C 1.757 178.104 176.300 0.079 0.000 0.987 257 D CA 1.470 55.506 54.000 0.060 0.000 0.829 257 D CB -0.170 40.738 40.800 0.180 0.000 0.961 257 D HN 0.511 nan 8.370 nan 0.000 0.460 258 I N -1.796 118.782 120.570 0.014 0.000 2.876 258 I HA 0.006 4.175 4.170 -0.000 0.000 0.264 258 I C 1.901 178.030 176.117 0.020 0.000 1.204 258 I CA 0.689 62.011 61.300 0.036 0.000 1.485 258 I CB 0.075 38.049 38.000 -0.043 0.000 1.103 258 I HN -0.177 nan 8.210 nan 0.000 0.446 259 K N 1.461 121.862 120.400 0.001 0.000 2.057 259 K HA -0.138 4.181 4.320 -0.000 0.000 0.207 259 K C 1.649 178.267 176.600 0.030 0.000 1.049 259 K CA 1.595 57.891 56.287 0.014 0.000 0.931 259 K CB -0.064 32.444 32.500 0.013 0.000 0.714 259 K HN 0.396 nan 8.250 nan 0.000 0.440 260 N N -0.092 118.627 118.700 0.032 0.000 2.453 260 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 260 N C 0.891 176.428 175.510 0.045 0.000 1.041 260 N CA 1.295 54.366 53.050 0.035 0.000 0.900 260 N CB 0.263 38.769 38.487 0.031 0.000 0.961 260 N HN 0.475 nan 8.380 nan 0.000 0.443 261 G N 0.623 109.460 108.800 0.061 0.000 2.137 261 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 261 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 261 G C -0.100 174.841 174.900 0.069 0.000 1.002 261 G CA -0.087 45.055 45.100 0.071 0.000 0.702 261 G HN 0.300 nan 8.290 nan 0.000 0.515 262 I N 0.923 121.540 120.570 0.078 0.000 2.392 262 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 262 I C 1.088 177.258 176.117 0.089 0.000 0.985 262 I CA -0.445 60.894 61.300 0.064 0.000 1.221 262 I CB 1.811 39.843 38.000 0.053 0.000 1.366 262 I HN 0.131 nan 8.210 nan 0.000 0.467 263 G N 2.929 111.723 108.800 -0.009 0.000 2.400 263 G HA2 0.682 4.642 3.960 -0.000 0.000 0.301 263 G HA3 0.682 4.642 3.960 -0.000 0.000 0.301 263 G C -0.192 174.429 174.900 -0.465 0.000 1.154 263 G CA -0.188 44.796 45.100 -0.194 0.000 0.852 263 G HN 0.856 nan 8.290 nan 0.000 0.511 264 G N -0.284 107.719 108.800 -1.329 0.000 2.896 264 G HA2 0.678 4.638 3.960 -0.000 0.000 0.247 264 G HA3 0.678 4.638 3.960 -0.000 0.000 0.247 264 G C -1.407 172.969 174.900 -0.874 0.000 1.187 264 G CA -0.328 44.195 45.100 -0.961 0.000 0.837 264 G HN 1.409 nan 8.290 nan 0.000 0.559 265 H N -1.944 116.943 119.070 -0.305 0.000 3.129 265 H HA 0.669 5.224 4.556 -0.000 0.000 0.342 265 H C -1.597 173.714 175.328 -0.030 0.000 1.092 265 H CA -0.865 55.065 56.048 -0.196 0.000 1.310 265 H CB 0.614 30.026 29.762 -0.583 0.000 1.932 265 H HN 0.501 nan 8.280 nan 0.000 0.507 266 L N 1.951 123.237 121.223 0.104 0.000 2.352 266 L HA 0.483 4.823 4.340 -0.000 0.000 0.269 266 L C 0.092 176.958 176.870 -0.007 0.000 1.034 266 L CA -0.854 54.010 54.840 0.040 0.000 0.806 266 L CB 1.839 43.898 42.059 -0.001 0.000 1.244 266 L HN 0.733 nan 8.230 nan 0.000 0.447 267 E N 0.525 120.735 120.200 0.016 0.000 2.191 267 E HA 0.498 4.848 4.350 -0.000 0.000 0.274 267 E C -1.153 175.445 176.600 -0.003 0.000 0.948 267 E CA -0.260 56.139 56.400 -0.001 0.000 0.802 267 E CB 2.261 31.982 29.700 0.035 0.000 1.137 267 E HN 0.437 nan 8.360 nan 0.000 0.397 268 T N 0.294 114.845 114.554 -0.006 0.000 2.786 268 T HA 0.452 4.802 4.350 -0.000 0.000 0.316 268 T C -1.747 172.957 174.700 0.007 0.000 1.503 268 T CA -0.492 61.607 62.100 -0.001 0.000 1.019 268 T CB 1.268 70.136 68.868 0.000 0.000 1.415 268 T HN 0.454 nan 8.240 nan 0.000 0.496 269 A N 2.492 125.314 122.820 0.004 0.000 2.354 269 A HA 0.493 4.813 4.320 -0.000 0.000 0.281 269 A C 0.169 177.763 177.584 0.016 0.000 1.174 269 A CA -0.270 51.773 52.037 0.010 0.000 0.828 269 A CB 0.010 19.008 19.000 -0.003 0.000 1.099 269 A HN 0.759 nan 8.150 nan 0.000 0.516 270 D N 3.932 124.362 120.400 0.050 0.000 2.583 270 D HA 0.015 4.655 4.640 -0.000 0.000 0.232 270 D C -1.591 174.733 176.300 0.040 0.000 1.128 270 D CA -1.030 53.025 54.000 0.091 0.000 0.859 270 D CB 0.953 41.845 40.800 0.153 0.000 1.169 270 D HN 0.269 nan 8.370 nan 0.000 0.481 271 P HA 0.072 nan 4.420 nan 0.000 0.257 271 P C 0.708 178.007 177.300 -0.002 0.000 1.281 271 P CA 0.117 63.163 63.100 -0.090 0.000 0.826 271 P CB 0.500 31.975 31.700 -0.375 0.000 1.237 272 T N -1.518 113.076 114.554 0.067 0.000 3.033 272 T HA 0.019 4.369 4.350 -0.000 0.000 0.248 272 T C 1.256 175.990 174.700 0.058 0.000 1.040 272 T CA 1.506 63.646 62.100 0.067 0.000 1.133 272 T CB 0.016 68.951 68.868 0.111 0.000 0.895 272 T HN 0.322 nan 8.240 nan 0.000 0.465 273 T N -1.201 113.390 114.554 0.062 0.000 2.886 273 T HA 0.593 4.943 4.350 -0.000 0.000 0.259 273 T C 1.367 176.086 174.700 0.031 0.000 1.125 273 T CA 0.390 62.518 62.100 0.047 0.000 0.988 273 T CB 0.953 69.856 68.868 0.060 0.000 2.203 273 T HN 0.078 nan 8.240 nan 0.000 0.552 274 G N -0.163 108.656 108.800 0.031 0.000 3.314 274 G HA2 0.213 4.173 3.960 -0.000 0.000 0.230 274 G HA3 0.213 4.173 3.960 -0.000 0.000 0.230 274 G C 0.023 174.940 174.900 0.028 0.000 1.058 274 G CA -0.347 44.766 45.100 0.020 0.000 0.926 274 G HN 0.956 nan 8.290 nan 0.000 0.564 275 K N 1.594 122.018 120.400 0.041 0.000 2.412 275 K HA 0.355 4.675 4.320 -0.000 0.000 0.281 275 K C 0.250 176.877 176.600 0.044 0.000 1.027 275 K CA -0.101 56.213 56.287 0.045 0.000 0.989 275 K CB 0.541 33.075 32.500 0.057 0.000 0.935 275 K HN 0.023 nan 8.250 nan 0.000 0.475 276 T N 0.891 115.466 114.554 0.036 0.000 2.888 276 T HA 0.246 4.595 4.350 -0.000 0.000 0.301 276 T C 0.209 174.924 174.700 0.025 0.000 1.001 276 T CA -0.733 61.384 62.100 0.028 0.000 1.147 276 T CB 0.162 69.046 68.868 0.027 0.000 0.931 276 T HN 0.472 nan 8.240 nan 0.000 0.541 277 V N 2.689 122.611 119.914 0.013 0.000 2.960 277 V HA 0.652 4.772 4.120 -0.000 0.000 0.315 277 V C -0.058 176.000 176.094 -0.060 0.000 1.087 277 V CA -1.431 60.862 62.300 -0.013 0.000 0.982 277 V CB 1.668 33.495 31.823 0.007 0.000 1.039 277 V HN 0.917 nan 8.190 nan 0.000 0.437 278 I N 2.715 123.213 120.570 -0.120 0.000 2.328 278 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 278 I C -0.269 175.681 176.117 -0.278 0.000 1.012 278 I CA -0.315 60.820 61.300 -0.275 0.000 1.195 278 I CB 1.261 38.984 38.000 -0.463 0.000 1.350 278 I HN 0.410 nan 8.210 nan 0.000 0.464 279 L N 7.054 128.145 121.223 -0.220 0.000 2.407 279 L HA 0.186 4.525 4.340 -0.000 0.000 0.282 279 L C -0.674 176.114 176.870 -0.136 0.000 1.110 279 L CA 0.230 55.014 54.840 -0.093 0.000 0.863 279 L CB -0.186 41.874 42.059 0.002 0.000 1.207 279 L HN 0.505 nan 8.230 nan 0.000 0.454 280 F N 4.229 124.198 119.950 0.032 0.000 2.309 280 F HA 0.243 4.770 4.527 -0.000 0.000 0.366 280 F C 0.356 176.189 175.800 0.055 0.000 1.104 280 F CA -0.781 57.230 58.000 0.019 0.000 1.179 280 F CB 0.241 39.210 39.000 -0.052 0.000 1.437 280 F HN 0.323 nan 8.300 nan 0.000 0.528 281 Y N 0.094 120.441 120.300 0.078 0.000 2.308 281 Y HA 0.720 5.270 4.550 -0.000 0.000 0.329 281 Y C -0.165 175.785 175.900 0.083 0.000 1.111 281 Y CA -0.894 57.218 58.100 0.020 0.000 1.179 281 Y CB 0.826 39.231 38.460 -0.091 0.000 1.201 281 Y HN 0.291 nan 8.280 nan 0.000 0.483 282 E N 4.169 124.472 120.200 0.172 0.000 2.293 282 E HA 0.323 4.673 4.350 -0.000 0.000 0.270 282 E C -2.948 173.746 176.600 0.156 0.000 0.879 282 E CA -2.384 54.084 56.400 0.113 0.000 0.756 282 E CB 2.478 32.240 29.700 0.104 0.000 1.208 282 E HN 0.464 nan 8.360 nan 0.000 0.428 283 P HA 0.096 nan 4.420 nan 0.000 0.276 283 P C -0.073 177.309 177.300 0.137 0.000 1.235 283 P CA -0.295 62.885 63.100 0.133 0.000 0.772 283 P CB 0.728 32.489 31.700 0.101 0.000 0.871 284 V N 4.379 124.394 119.914 0.169 0.000 2.432 284 V HA 0.016 4.136 4.120 -0.000 0.000 0.271 284 V C 2.053 178.208 176.094 0.102 0.000 1.046 284 V CA 0.156 62.548 62.300 0.154 0.000 0.945 284 V CB 0.449 32.390 31.823 0.196 0.000 0.992 284 V HN 0.686 nan 8.190 nan 0.000 0.471 285 E N 3.597 123.841 120.200 0.073 0.000 2.023 285 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 285 E C 1.011 177.627 176.600 0.026 0.000 1.003 285 E CA 1.578 58.008 56.400 0.049 0.000 0.809 285 E CB -0.016 29.707 29.700 0.039 0.000 0.755 285 E HN 0.826 nan 8.360 nan 0.000 0.449 286 T N -1.449 113.110 114.554 0.007 0.000 2.775 286 T HA 0.412 4.762 4.350 -0.000 0.000 0.281 286 T C 0.761 175.371 174.700 -0.150 0.000 0.908 286 T CA -0.005 62.073 62.100 -0.036 0.000 1.123 286 T CB 0.711 69.579 68.868 -0.000 0.000 0.879 286 T HN 0.462 nan 8.240 nan 0.000 0.547 287 G N 2.770 111.508 108.800 -0.103 0.000 2.255 287 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.196 287 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.196 287 G C -0.052 174.944 174.900 0.160 0.000 0.998 287 G CA -0.258 44.773 45.100 -0.114 0.000 0.656 287 G HN 0.809 nan 8.290 nan 0.000 0.490 288 D N -0.413 120.066 120.400 0.132 0.000 2.735 288 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 288 D C 0.366 176.864 176.300 0.330 0.000 1.175 288 D CA 1.293 55.404 54.000 0.185 0.000 0.683 288 D CB -1.345 39.532 40.800 0.127 0.000 1.008 288 D HN 0.584 nan 8.370 nan 0.000 0.416 289 F N -0.411 119.555 119.950 0.026 0.000 2.461 289 F HA 0.669 5.195 4.527 -0.000 0.000 0.332 289 F C 0.936 176.749 175.800 0.023 0.000 1.073 289 F CA -1.091 56.916 58.000 0.012 0.000 1.017 289 F CB 1.236 40.250 39.000 0.023 0.000 1.301 289 F HN 0.053 nan 8.300 nan 0.000 0.492 290 A N 1.603 124.504 122.820 0.136 0.000 2.356 290 A HA 0.532 4.852 4.320 -0.000 0.000 0.310 290 A C -1.622 175.972 177.584 0.017 0.000 1.075 290 A CA -0.453 51.634 52.037 0.084 0.000 0.746 290 A CB 0.775 19.784 19.000 0.015 0.000 1.221 290 A HN 0.631 nan 8.150 nan 0.000 0.443 291 F N 2.870 122.785 119.950 -0.057 0.000 2.396 291 F HA 0.540 5.067 4.527 -0.000 0.000 0.343 291 F C -0.265 175.420 175.800 -0.192 0.000 1.104 291 F CA 0.060 57.967 58.000 -0.155 0.000 1.161 291 F CB 1.291 40.252 39.000 -0.065 0.000 1.146 291 F HN 0.301 nan 8.300 nan 0.000 0.522 292 V N 7.893 127.345 119.914 -0.770 0.000 2.325 292 V HA 0.203 4.322 4.120 -0.000 0.000 0.280 292 V C -0.054 175.798 176.094 -0.402 0.000 1.016 292 V CA -0.891 61.081 62.300 -0.546 0.000 0.818 292 V CB 1.091 32.255 31.823 -1.098 0.000 1.019 292 V HN 0.643 nan 8.190 nan 0.000 0.434 293 L N 5.231 126.501 121.223 0.079 0.000 2.530 293 L HA 0.236 4.576 4.340 -0.000 0.000 0.273 293 L C -0.241 176.644 176.870 0.026 0.000 1.141 293 L CA 0.175 55.098 54.840 0.139 0.000 0.905 293 L CB 1.157 43.370 42.059 0.257 0.000 1.202 293 L HN 0.457 nan 8.230 nan 0.000 0.473 294 V N 5.570 125.381 119.914 -0.172 0.000 2.383 294 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 294 V C 0.143 176.117 176.094 -0.201 0.000 1.036 294 V CA -0.544 61.593 62.300 -0.272 0.000 0.889 294 V CB 1.814 33.185 31.823 -0.754 0.000 0.985 294 V HN 0.407 nan 8.190 nan 0.000 0.459 295 V N 7.337 127.185 119.914 -0.112 0.000 2.525 295 V HA 0.432 4.552 4.120 -0.000 0.000 0.299 295 V C -2.560 173.454 176.094 -0.133 0.000 1.034 295 V CA -1.955 60.240 62.300 -0.175 0.000 0.863 295 V CB 2.957 34.637 31.823 -0.238 0.000 0.999 295 V HN 0.747 nan 8.190 nan 0.000 0.423 296 P HA 0.219 nan 4.420 nan 0.000 0.276 296 P C 0.465 177.750 177.300 -0.024 0.000 1.264 296 P CA -0.325 62.767 63.100 -0.012 0.000 0.769 296 P CB 0.901 32.634 31.700 0.055 0.000 0.840 297 K N 5.209 125.603 120.400 -0.009 0.000 2.097 297 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 297 K C 1.372 178.003 176.600 0.053 0.000 1.052 297 K CA 2.318 58.611 56.287 0.011 0.000 0.932 297 K CB -0.263 32.258 32.500 0.035 0.000 0.716 297 K HN 0.570 nan 8.250 nan 0.000 0.455 298 E N -0.954 119.287 120.200 0.068 0.000 2.479 298 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 298 E C 0.935 177.612 176.600 0.128 0.000 1.049 298 E CA 0.267 56.722 56.400 0.092 0.000 0.870 298 E CB 0.249 29.994 29.700 0.075 0.000 0.944 298 E HN 0.479 nan 8.360 nan 0.000 0.492 299 E N 0.275 120.571 120.200 0.160 0.000 2.340 299 E HA 0.079 4.428 4.350 -0.000 0.000 0.194 299 E C 1.806 178.701 176.600 0.491 0.000 0.996 299 E CA 0.174 56.751 56.400 0.294 0.000 0.869 299 E CB 0.154 30.083 29.700 0.381 0.000 0.835 299 E HN 0.256 nan 8.360 nan 0.000 0.493 300 M N 0.631 120.418 119.600 0.311 0.000 2.193 300 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 300 M C 1.941 178.421 176.300 0.300 0.000 1.071 300 M CA 0.871 56.401 55.300 0.383 0.000 1.140 300 M CB 0.163 32.750 32.600 -0.021 0.000 1.369 300 M HN 0.160 nan 8.290 nan 0.000 0.423 301 L N 0.490 121.832 121.223 0.198 0.000 2.085 301 L HA -0.285 4.054 4.340 -0.000 0.000 0.218 301 L C 2.427 179.383 176.870 0.145 0.000 1.080 301 L CA 2.133 57.066 54.840 0.155 0.000 0.776 301 L CB -1.076 41.054 42.059 0.119 0.000 0.891 301 L HN 0.451 nan 8.230 nan 0.000 0.437 302 A N -0.735 122.183 122.820 0.163 0.000 2.167 302 A HA 0.058 4.378 4.320 -0.000 0.000 0.214 302 A C 2.021 179.639 177.584 0.056 0.000 1.151 302 A CA 0.931 53.027 52.037 0.098 0.000 0.735 302 A CB -0.608 18.444 19.000 0.085 0.000 0.802 302 A HN 0.469 nan 8.150 nan 0.000 0.467 303 G N -0.724 108.137 108.800 0.100 0.000 3.094 303 G HA2 0.208 4.168 3.960 -0.000 0.000 0.208 303 G HA3 0.208 4.168 3.960 -0.000 0.000 0.208 303 G C 0.869 175.803 174.900 0.056 0.000 1.189 303 G CA 0.924 46.042 45.100 0.030 0.000 0.856 303 G HN 0.289 nan 8.290 nan 0.000 0.510 304 V N -0.204 119.749 119.914 0.064 0.000 2.922 304 V HA 0.350 4.470 4.120 -0.000 0.000 0.242 304 V C 1.851 177.961 176.094 0.028 0.000 1.094 304 V CA 0.879 63.209 62.300 0.050 0.000 1.106 304 V CB -0.199 31.660 31.823 0.061 0.000 0.799 304 V HN 0.427 nan 8.190 nan 0.000 0.474 305 A N 0.000 122.835 122.820 0.025 0.000 2.254 305 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 305 A CA 0.000 52.045 52.037 0.013 0.000 0.836 305 A CB 0.000 19.011 19.000 0.019 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486