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 4crx_1_B DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLKIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNLD SETGAMVRLL ED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.601 174.600 0.002 0.000 1.055 20 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 20 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 21 D N 2.009 122.413 120.400 0.007 0.000 2.323 21 D HA 0.220 4.860 4.640 0.000 0.000 0.209 21 D C 1.488 177.803 176.300 0.024 0.000 0.973 21 D CA 1.042 55.052 54.000 0.016 0.000 0.874 21 D CB -0.035 40.773 40.800 0.014 0.000 0.930 21 D HN 0.664 nan 8.370 nan 0.000 0.521 22 E N -0.051 120.162 120.200 0.022 0.000 2.107 22 E HA -0.055 4.295 4.350 0.000 0.000 0.191 22 E C 2.138 178.762 176.600 0.040 0.000 0.982 22 E CA 0.285 56.702 56.400 0.029 0.000 0.809 22 E CB -0.086 29.628 29.700 0.023 0.000 0.756 22 E HN 0.024 nan 8.360 nan 0.000 0.459 23 V N 0.791 120.729 119.914 0.039 0.000 2.427 23 V HA -0.206 3.914 4.120 0.000 0.000 0.248 23 V C 2.174 178.316 176.094 0.079 0.000 1.051 23 V CA 1.591 63.927 62.300 0.061 0.000 1.048 23 V CB -0.263 31.589 31.823 0.049 0.000 0.666 23 V HN 0.088 nan 8.190 nan 0.000 0.456 24 R N -0.020 120.518 120.500 0.064 0.000 2.120 24 R HA -0.100 4.240 4.340 0.000 0.000 0.234 24 R C 2.379 178.720 176.300 0.068 0.000 1.123 24 R CA 1.207 57.346 56.100 0.065 0.000 0.975 24 R CB -0.313 30.016 30.300 0.047 0.000 0.866 24 R HN 0.342 nan 8.270 nan 0.000 0.446 25 K N 0.233 120.671 120.400 0.063 0.000 2.007 25 K HA -0.072 4.248 4.320 0.000 0.000 0.206 25 K C 1.354 178.004 176.600 0.083 0.000 1.047 25 K CA 1.370 57.697 56.287 0.068 0.000 0.937 25 K CB -0.071 32.462 32.500 0.055 0.000 0.718 25 K HN 0.141 nan 8.250 nan 0.000 0.438 26 N N 1.412 120.160 118.700 0.081 0.000 2.149 26 N HA -0.182 4.558 4.740 0.000 0.000 0.188 26 N C 1.753 177.330 175.510 0.112 0.000 1.019 26 N CA 0.830 53.935 53.050 0.091 0.000 0.857 26 N CB -0.344 38.192 38.487 0.082 0.000 0.997 26 N HN 0.095 nan 8.380 nan 0.000 0.426 27 L N 0.968 122.253 121.223 0.105 0.000 2.027 27 L HA 0.067 4.407 4.340 0.000 0.000 0.206 27 L C 2.252 179.227 176.870 0.174 0.000 1.074 27 L CA 1.284 56.192 54.840 0.113 0.000 0.745 27 L CB -0.993 41.104 42.059 0.065 0.000 0.898 27 L HN 0.156 nan 8.230 nan 0.000 0.433 28 M N -0.926 118.766 119.600 0.153 0.000 2.202 28 M HA -0.229 4.251 4.480 0.000 0.000 0.262 28 M C 1.632 178.061 176.300 0.215 0.000 1.063 28 M CA 1.488 56.907 55.300 0.199 0.000 1.097 28 M CB -0.354 32.330 32.600 0.139 0.000 1.382 28 M HN 0.164 nan 8.290 nan 0.000 0.413 29 D N -0.184 120.314 120.400 0.163 0.000 2.183 29 D HA -0.121 4.519 4.640 0.000 0.000 0.203 29 D C 1.840 178.249 176.300 0.182 0.000 0.969 29 D CA 1.053 55.137 54.000 0.139 0.000 0.842 29 D CB -0.144 40.723 40.800 0.112 0.000 0.957 29 D HN 0.348 nan 8.370 nan 0.000 0.484 30 M N -0.647 119.099 119.600 0.243 0.000 2.132 30 M HA -0.132 4.348 4.480 0.000 0.000 0.263 30 M C 1.899 178.468 176.300 0.448 0.000 1.065 30 M CA 1.104 56.611 55.300 0.345 0.000 1.122 30 M CB -0.013 32.764 32.600 0.293 0.000 1.365 30 M HN -0.006 nan 8.290 nan 0.000 0.411 31 F N 0.578 120.680 119.950 0.253 0.000 2.206 31 F HA -0.102 4.425 4.527 0.000 0.000 0.298 31 F C 2.355 178.168 175.800 0.022 0.000 1.090 31 F CA 1.455 59.529 58.000 0.123 0.000 1.323 31 F CB -0.511 38.524 39.000 0.058 0.000 1.028 31 F HN 0.051 nan 8.300 nan 0.000 0.492 32 R N 0.232 120.628 120.500 -0.173 0.000 2.083 32 R HA -0.144 4.196 4.340 0.000 0.000 0.237 32 R C 0.178 176.333 176.300 -0.240 0.000 1.137 32 R CA 1.867 57.799 56.100 -0.280 0.000 0.951 32 R CB -0.412 29.858 30.300 -0.050 0.000 0.851 32 R HN 0.188 nan 8.270 nan 0.000 0.434 33 D N 0.196 120.561 120.400 -0.060 0.000 3.133 33 D HA 0.100 4.740 4.640 0.000 0.000 0.288 33 D C 0.538 176.915 176.300 0.128 0.000 1.346 33 D CA -0.087 53.913 54.000 -0.001 0.000 0.934 33 D CB 0.560 41.383 40.800 0.038 0.000 1.042 33 D HN 0.178 nan 8.370 nan 0.000 0.506 34 R N 0.111 120.616 120.500 0.008 0.000 2.083 34 R HA -0.120 4.220 4.340 0.000 0.000 0.237 34 R C 1.469 177.944 176.300 0.290 0.000 1.137 34 R CA 0.963 57.121 56.100 0.097 0.000 0.951 34 R CB 0.148 30.135 30.300 -0.521 0.000 0.851 34 R HN 0.162 nan 8.270 nan 0.000 0.434 35 Q N -0.165 119.661 119.800 0.044 0.000 2.515 35 Q HA -0.082 4.258 4.340 0.000 0.000 0.215 35 Q C 1.614 177.642 176.000 0.046 0.000 0.983 35 Q CA 1.074 56.901 55.803 0.041 0.000 0.905 35 Q CB -0.165 28.554 28.738 -0.032 0.000 0.961 35 Q HN 0.341 nan 8.270 nan 0.000 0.503 36 A N -0.718 122.113 122.820 0.018 0.000 2.119 36 A HA 0.035 4.355 4.320 0.000 0.000 0.217 36 A C 0.396 177.754 177.584 -0.378 0.000 1.153 36 A CA 0.463 52.355 52.037 -0.243 0.000 0.692 36 A CB 0.032 18.770 19.000 -0.437 0.000 0.799 36 A HN 0.172 nan 8.150 nan 0.000 0.458 37 F N -1.089 118.979 119.950 0.198 0.000 2.523 37 F HA 0.505 5.032 4.527 0.000 0.000 0.329 37 F C 0.915 176.844 175.800 0.214 0.000 1.061 37 F CA -0.767 57.351 58.000 0.196 0.000 0.967 37 F CB 1.358 40.479 39.000 0.202 0.000 1.218 37 F HN -0.080 nan 8.300 nan 0.000 0.480 38 S N 0.605 116.513 115.700 0.346 0.000 2.572 38 S HA 0.039 4.509 4.470 0.000 0.000 0.279 38 S C 1.106 175.865 174.600 0.264 0.000 1.341 38 S CA -0.365 57.977 58.200 0.236 0.000 1.043 38 S CB 0.557 63.887 63.200 0.217 0.000 0.887 38 S HN 0.712 nan 8.310 nan 0.000 0.516 39 E N 2.683 122.940 120.200 0.095 0.000 2.204 39 E HA -0.190 4.160 4.350 0.000 0.000 0.195 39 E C 1.266 177.891 176.600 0.041 0.000 0.990 39 E CA 1.583 58.015 56.400 0.052 0.000 0.821 39 E CB -0.332 29.289 29.700 -0.132 0.000 0.750 39 E HN 0.786 nan 8.360 nan 0.000 0.477 40 H N 0.374 119.532 119.070 0.147 0.000 2.428 40 H HA 0.033 4.589 4.556 0.000 0.000 0.296 40 H C 1.817 177.193 175.328 0.079 0.000 1.062 40 H CA 1.687 57.794 56.048 0.097 0.000 1.350 40 H CB -0.136 29.666 29.762 0.067 0.000 1.403 40 H HN 0.249 nan 8.280 nan 0.000 0.533 41 T N -0.051 114.617 114.554 0.190 0.000 2.777 41 T HA -0.150 4.200 4.350 0.000 0.000 0.266 41 T C 1.835 176.487 174.700 -0.080 0.000 1.040 41 T CA 0.917 63.035 62.100 0.030 0.000 1.141 41 T CB -0.301 68.567 68.868 0.000 0.000 0.868 41 T HN 0.409 nan 8.240 nan 0.000 0.444 42 W N 1.438 122.747 121.300 0.016 0.000 2.388 42 W HA 0.002 4.662 4.660 0.000 0.000 0.294 42 W C 2.405 178.921 176.519 -0.005 0.000 1.212 42 W CA 0.480 57.819 57.345 -0.009 0.000 1.271 42 W CB -0.014 29.458 29.460 0.020 0.000 1.126 42 W HN -0.003 nan 8.180 nan 0.000 0.535 43 K N -0.515 120.021 120.400 0.227 0.000 2.057 43 K HA -0.143 4.178 4.320 0.000 0.000 0.207 43 K C 1.860 178.503 176.600 0.073 0.000 1.049 43 K CA 1.311 57.685 56.287 0.144 0.000 0.931 43 K CB -0.846 31.737 32.500 0.139 0.000 0.714 43 K HN 0.047 nan 8.250 nan 0.000 0.440 44 M N 0.269 119.891 119.600 0.037 0.000 2.254 44 M HA -0.032 4.448 4.480 0.000 0.000 0.265 44 M C 2.060 178.309 176.300 -0.084 0.000 1.066 44 M CA 0.956 56.239 55.300 -0.029 0.000 1.123 44 M CB -0.815 31.763 32.600 -0.036 0.000 1.388 44 M HN 0.116 nan 8.290 nan 0.000 0.425 45 L N 0.055 121.214 121.223 -0.107 0.000 1.989 45 L HA -0.236 4.104 4.340 0.000 0.000 0.211 45 L C 2.103 178.927 176.870 -0.077 0.000 1.071 45 L CA 1.652 56.393 54.840 -0.165 0.000 0.749 45 L CB -0.410 41.446 42.059 -0.339 0.000 0.890 45 L HN 0.254 nan 8.230 nan 0.000 0.431 46 L N -1.030 120.196 121.223 0.005 0.000 2.141 46 L HA -0.193 4.147 4.340 0.000 0.000 0.209 46 L C 2.768 179.627 176.870 -0.018 0.000 1.094 46 L CA 1.154 56.007 54.840 0.020 0.000 0.763 46 L CB -0.670 41.440 42.059 0.085 0.000 0.908 46 L HN 0.276 nan 8.230 nan 0.000 0.437 47 S N -0.175 115.514 115.700 -0.019 0.000 2.355 47 S HA -0.116 4.354 4.470 0.000 0.000 0.222 47 S C 1.990 176.562 174.600 -0.047 0.000 1.031 47 S CA 1.067 59.254 58.200 -0.023 0.000 0.993 47 S CB -0.062 63.126 63.200 -0.020 0.000 0.859 47 S HN 0.163 nan 8.310 nan 0.000 0.453 48 V N 1.008 120.849 119.914 -0.122 0.000 2.343 48 V HA -0.195 3.925 4.120 0.000 0.000 0.247 48 V C 2.631 178.738 176.094 0.022 0.000 1.051 48 V CA 1.772 63.979 62.300 -0.155 0.000 1.036 48 V CB -0.970 30.710 31.823 -0.240 0.000 0.654 48 V HN 0.647 nan 8.190 nan 0.000 0.451 49 C N -0.363 118.919 119.300 -0.030 0.000 2.403 49 C HA -0.179 4.281 4.460 0.000 0.000 0.277 49 C C 2.921 177.819 174.990 -0.153 0.000 1.248 49 C CA 1.158 60.126 59.018 -0.083 0.000 1.762 49 C CB -1.228 26.406 27.740 -0.176 0.000 2.014 49 C HN 0.499 nan 8.230 nan 0.000 0.486 50 R N -0.006 120.440 120.500 -0.089 0.000 2.066 50 R HA -0.112 4.228 4.340 0.000 0.000 0.232 50 R C 2.532 178.840 176.300 0.014 0.000 1.131 50 R CA 1.614 57.667 56.100 -0.078 0.000 0.955 50 R CB -0.494 29.790 30.300 -0.026 0.000 0.851 50 R HN 0.425 nan 8.270 nan 0.000 0.432 51 S N 0.168 115.958 115.700 0.150 0.000 2.353 51 S HA -0.196 4.274 4.470 0.000 0.000 0.222 51 S C 1.375 176.167 174.600 0.320 0.000 1.035 51 S CA 1.225 59.625 58.200 0.334 0.000 1.025 51 S CB -0.340 63.216 63.200 0.594 0.000 0.902 51 S HN 0.526 nan 8.310 nan 0.000 0.440 52 W N 2.110 123.378 121.300 -0.054 0.000 2.333 52 W HA -0.236 4.424 4.660 0.000 0.000 0.316 52 W C 2.350 178.782 176.519 -0.145 0.000 1.215 52 W CA 1.340 58.448 57.345 -0.396 0.000 1.278 52 W CB -0.595 28.655 29.460 -0.350 0.000 1.154 52 W HN 0.369 nan 8.180 nan 0.000 0.486 53 A N 1.087 123.698 122.820 -0.349 0.000 1.908 53 A HA -0.132 4.188 4.320 0.000 0.000 0.218 53 A C 2.121 179.518 177.584 -0.311 0.000 1.181 53 A CA 2.725 54.439 52.037 -0.538 0.000 0.627 53 A CB -1.365 17.186 19.000 -0.748 0.000 0.818 53 A HN 0.406 nan 8.150 nan 0.000 0.445 54 A N -1.703 121.022 122.820 -0.160 0.000 1.902 54 A HA -0.156 4.164 4.320 0.000 0.000 0.217 54 A C 2.002 179.542 177.584 -0.073 0.000 1.181 54 A CA 1.512 53.501 52.037 -0.080 0.000 0.623 54 A CB -0.878 18.131 19.000 0.015 0.000 0.818 54 A HN 0.879 nan 8.150 nan 0.000 0.443 55 W N -0.148 121.022 121.300 -0.217 0.000 2.402 55 W HA -0.178 4.482 4.660 0.000 0.000 0.286 55 W C 2.180 178.493 176.519 -0.343 0.000 1.221 55 W CA 1.498 58.684 57.345 -0.264 0.000 1.257 55 W CB -0.427 28.929 29.460 -0.173 0.000 1.120 55 W HN 0.346 nan 8.180 nan 0.000 0.551 56 C N 0.847 119.941 119.300 -0.344 0.000 2.473 56 C HA -0.168 4.292 4.460 0.000 0.000 0.279 56 C C 2.837 177.585 174.990 -0.403 0.000 1.250 56 C CA 1.592 60.317 59.018 -0.489 0.000 1.713 56 C CB -1.282 26.157 27.740 -0.502 0.000 2.066 56 C HN 0.381 nan 8.230 nan 0.000 0.474 57 K N 0.594 120.825 120.400 -0.281 0.000 2.173 57 K HA -0.220 4.100 4.320 0.000 0.000 0.207 57 K C 1.793 178.252 176.600 -0.235 0.000 1.046 57 K CA 1.589 57.754 56.287 -0.202 0.000 0.929 57 K CB -0.425 31.986 32.500 -0.148 0.000 0.720 57 K HN 0.455 nan 8.250 nan 0.000 0.453 58 L N 1.147 122.181 121.223 -0.314 0.000 2.478 58 L HA 0.027 4.367 4.340 0.000 0.000 0.223 58 L C 0.789 177.418 176.870 -0.401 0.000 1.140 58 L CA 1.025 55.673 54.840 -0.320 0.000 0.842 58 L CB 0.068 41.936 42.059 -0.317 0.000 0.953 58 L HN 0.169 nan 8.230 nan 0.000 0.452 59 N N -0.255 118.129 118.700 -0.527 0.000 2.194 59 N HA 0.045 4.785 4.740 0.000 0.000 0.231 59 N C -0.199 175.113 175.510 -0.330 0.000 1.247 59 N CA -0.021 52.729 53.050 -0.501 0.000 0.884 59 N CB 0.265 38.239 38.487 -0.856 0.000 1.146 59 N HN 0.193 nan 8.380 nan 0.000 0.516 60 N N 1.802 120.343 118.700 -0.266 0.000 2.678 60 N HA -0.208 4.532 4.740 0.000 0.000 0.268 60 N C -0.932 174.492 175.510 -0.144 0.000 1.010 60 N CA 0.713 53.660 53.050 -0.171 0.000 0.784 60 N CB -0.266 38.151 38.487 -0.117 0.000 0.905 60 N HN 0.187 nan 8.380 nan 0.000 0.552 61 R N 0.889 121.284 120.500 -0.175 0.000 2.832 61 R HA 0.353 4.693 4.340 0.000 0.000 0.271 61 R C -0.092 176.168 176.300 -0.067 0.000 0.996 61 R CA -0.865 55.170 56.100 -0.107 0.000 0.977 61 R CB 1.108 31.335 30.300 -0.121 0.000 1.168 61 R HN 0.123 nan 8.270 nan 0.000 0.482 62 K N 2.834 123.233 120.400 -0.002 0.000 2.276 62 K HA 0.067 4.387 4.320 0.000 0.000 0.285 62 K C 1.079 177.740 176.600 0.102 0.000 1.062 62 K CA -0.188 56.114 56.287 0.026 0.000 0.918 62 K CB 0.663 33.163 32.500 0.000 0.000 1.055 62 K HN 0.681 nan 8.250 nan 0.000 0.477 63 W N 5.875 127.162 121.300 -0.022 0.000 2.678 63 W HA 0.009 4.669 4.660 -0.000 0.000 0.256 63 W C -0.659 176.183 176.519 0.538 0.000 1.280 63 W CA -0.065 57.312 57.345 0.053 0.000 1.345 63 W CB 0.047 29.383 29.460 -0.207 0.000 1.118 63 W HN 0.352 nan 8.180 nan 0.000 0.629 64 F N 2.657 122.304 119.950 -0.504 0.000 2.623 64 F HA 0.483 5.010 4.527 0.000 0.000 0.323 64 F C -2.677 172.911 175.800 -0.352 0.000 1.158 64 F CA -2.628 55.058 58.000 -0.525 0.000 1.030 64 F CB 0.698 38.933 39.000 -1.275 0.000 1.280 64 F HN -0.364 nan 8.300 nan 0.000 0.474 65 P HA 0.403 nan 4.420 nan 0.000 0.269 65 P C -1.050 176.286 177.300 0.059 0.000 1.209 65 P CA -0.257 62.421 63.100 -0.703 0.000 0.776 65 P CB 0.825 32.192 31.700 -0.554 0.000 0.876 66 A N 1.890 125.006 122.820 0.494 0.000 2.388 66 A HA 0.292 4.612 4.320 0.000 0.000 0.257 66 A C 0.178 177.876 177.584 0.191 0.000 1.095 66 A CA -0.135 52.165 52.037 0.438 0.000 0.791 66 A CB -0.073 19.145 19.000 0.365 0.000 1.029 66 A HN 0.496 nan 8.150 nan 0.000 0.489 67 E N 2.239 122.585 120.200 0.242 0.000 2.200 67 E HA 0.399 4.749 4.350 0.000 0.000 0.283 67 E C -1.869 174.800 176.600 0.113 0.000 1.015 67 E CA -1.986 54.498 56.400 0.139 0.000 0.819 67 E CB 1.155 30.946 29.700 0.153 0.000 1.081 67 E HN 0.328 nan 8.360 nan 0.000 0.397 68 P HA -0.242 nan 4.420 nan 0.000 0.217 68 P C 0.553 177.882 177.300 0.049 0.000 1.158 68 P CA 1.346 64.449 63.100 0.006 0.000 0.887 68 P CB 0.313 32.010 31.700 -0.006 0.000 0.792 69 E N -0.829 119.421 120.200 0.083 0.000 2.204 69 E HA -0.149 4.201 4.350 0.000 0.000 0.194 69 E C 1.493 178.202 176.600 0.182 0.000 0.989 69 E CA 1.005 57.470 56.400 0.109 0.000 0.824 69 E CB -0.629 29.132 29.700 0.101 0.000 0.756 69 E HN 0.349 nan 8.360 nan 0.000 0.477 70 D N 0.077 120.635 120.400 0.262 0.000 2.137 70 D HA -0.077 4.563 4.640 0.000 0.000 0.202 70 D C 2.115 178.634 176.300 0.365 0.000 0.970 70 D CA 0.486 54.762 54.000 0.459 0.000 0.837 70 D CB -0.098 41.080 40.800 0.630 0.000 0.981 70 D HN -0.011 nan 8.370 nan 0.000 0.475 71 V N 0.957 120.990 119.914 0.199 0.000 2.407 71 V HA -0.197 3.923 4.120 0.000 0.000 0.248 71 V C 2.526 178.612 176.094 -0.013 0.000 1.055 71 V CA 1.392 63.653 62.300 -0.066 0.000 1.049 71 V CB -0.390 31.299 31.823 -0.222 0.000 0.662 71 V HN 0.131 nan 8.190 nan 0.000 0.455 72 R N 0.019 120.529 120.500 0.018 0.000 2.073 72 R HA -0.188 4.152 4.340 0.000 0.000 0.234 72 R C 2.082 178.389 176.300 0.013 0.000 1.134 72 R CA 2.027 58.132 56.100 0.008 0.000 0.952 72 R CB -0.329 29.988 30.300 0.029 0.000 0.850 72 R HN 0.481 nan 8.270 nan 0.000 0.433 73 D N -0.598 119.839 120.400 0.062 0.000 2.144 73 D HA -0.195 4.445 4.640 0.000 0.000 0.199 73 D C 1.543 177.794 176.300 -0.082 0.000 0.984 73 D CA 1.056 55.118 54.000 0.102 0.000 0.834 73 D CB -0.335 40.667 40.800 0.336 0.000 0.955 73 D HN 0.285 nan 8.370 nan 0.000 0.465 74 Y N 1.364 121.324 120.300 -0.567 0.000 2.200 74 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 74 Y C 2.109 177.850 175.900 -0.265 0.000 1.137 74 Y CA 1.168 58.772 58.100 -0.827 0.000 1.163 74 Y CB -0.432 37.627 38.460 -0.667 0.000 0.988 74 Y HN -0.088 nan 8.280 nan 0.000 0.518 75 L N -0.541 120.526 121.223 -0.261 0.000 2.017 75 L HA -0.254 4.086 4.340 0.000 0.000 0.208 75 L C 2.511 179.251 176.870 -0.216 0.000 1.073 75 L CA 1.409 56.079 54.840 -0.283 0.000 0.745 75 L CB -0.803 41.168 42.059 -0.146 0.000 0.894 75 L HN 0.281 nan 8.230 nan 0.000 0.432 76 L N -1.202 119.956 121.223 -0.108 0.000 2.131 76 L HA -0.270 4.070 4.340 0.000 0.000 0.210 76 L C 2.640 179.488 176.870 -0.037 0.000 1.092 76 L CA 1.283 56.093 54.840 -0.050 0.000 0.759 76 L CB -0.522 41.547 42.059 0.016 0.000 0.903 76 L HN 0.282 nan 8.230 nan 0.000 0.435 77 Y N 0.215 120.417 120.300 -0.164 0.000 2.263 77 Y HA -0.179 4.371 4.550 0.000 0.000 0.292 77 Y C 2.221 178.007 175.900 -0.190 0.000 1.130 77 Y CA 1.286 59.320 58.100 -0.109 0.000 1.179 77 Y CB -0.092 38.326 38.460 -0.069 0.000 0.998 77 Y HN -0.004 nan 8.280 nan 0.000 0.532 78 L N 0.349 121.306 121.223 -0.443 0.000 2.056 78 L HA -0.224 4.116 4.340 0.000 0.000 0.207 78 L C 2.725 179.364 176.870 -0.386 0.000 1.078 78 L CA 1.869 56.381 54.840 -0.545 0.000 0.749 78 L CB -0.672 41.031 42.059 -0.593 0.000 0.901 78 L HN 0.332 nan 8.230 nan 0.000 0.433 79 Q N 0.212 119.848 119.800 -0.274 0.000 2.084 79 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 79 Q C 2.224 178.119 176.000 -0.174 0.000 0.978 79 Q CA 1.832 57.523 55.803 -0.187 0.000 0.844 79 Q CB -0.046 28.615 28.738 -0.129 0.000 0.898 79 Q HN 0.511 nan 8.270 nan 0.000 0.426 80 A N 0.905 123.613 122.820 -0.186 0.000 1.969 80 A HA -0.122 4.198 4.320 0.000 0.000 0.218 80 A C 1.963 179.430 177.584 -0.196 0.000 1.169 80 A CA 1.062 53.008 52.037 -0.152 0.000 0.635 80 A CB -0.379 18.558 19.000 -0.105 0.000 0.810 80 A HN 0.327 nan 8.150 nan 0.000 0.445 81 R N -1.308 119.002 120.500 -0.318 0.000 2.328 81 R HA 0.046 4.386 4.340 0.000 0.000 0.207 81 R C 1.277 177.464 176.300 -0.189 0.000 1.056 81 R CA 0.608 56.529 56.100 -0.297 0.000 1.016 81 R CB -0.259 29.781 30.300 -0.433 0.000 0.872 81 R HN 0.739 nan 8.270 nan 0.000 0.471 82 G N 0.883 109.582 108.800 -0.169 0.000 2.132 82 G HA2 -0.249 3.711 3.960 0.000 0.000 0.234 82 G HA3 -0.249 3.711 3.960 0.000 0.000 0.234 82 G C 0.114 174.945 174.900 -0.115 0.000 0.989 82 G CA -0.263 44.765 45.100 -0.119 0.000 0.676 82 G HN 0.147 nan 8.290 nan 0.000 0.522 83 L N 0.409 121.543 121.223 -0.148 0.000 2.464 83 L HA 0.584 4.924 4.340 0.000 0.000 0.264 83 L C 1.398 178.208 176.870 -0.100 0.000 1.199 83 L CA -0.182 54.582 54.840 -0.127 0.000 0.818 83 L CB 0.595 42.549 42.059 -0.174 0.000 1.102 83 L HN 0.356 nan 8.230 nan 0.000 0.473 84 A N 1.821 124.599 122.820 -0.069 0.000 2.386 84 A HA 0.234 4.554 4.320 0.000 0.000 0.248 84 A C 1.174 178.727 177.584 -0.052 0.000 1.082 84 A CA -0.483 51.524 52.037 -0.049 0.000 0.789 84 A CB 0.617 19.602 19.000 -0.026 0.000 1.025 84 A HN 0.593 nan 8.150 nan 0.000 0.490 85 V N 1.922 121.811 119.914 -0.042 0.000 2.392 85 V HA -0.215 3.905 4.120 0.000 0.000 0.249 85 V C 2.566 178.643 176.094 -0.028 0.000 1.059 85 V CA 2.279 64.554 62.300 -0.041 0.000 1.051 85 V CB -0.629 31.175 31.823 -0.031 0.000 0.658 85 V HN 0.908 nan 8.190 nan 0.000 0.455 86 K N -0.434 119.958 120.400 -0.014 0.000 2.148 86 K HA -0.126 4.194 4.320 0.000 0.000 0.204 86 K C 2.198 178.805 176.600 0.012 0.000 1.050 86 K CA 1.649 57.936 56.287 0.000 0.000 0.942 86 K CB -0.345 32.160 32.500 0.009 0.000 0.724 86 K HN 0.481 nan 8.250 nan 0.000 0.446 87 T N 1.327 115.885 114.554 0.008 0.000 2.904 87 T HA 0.017 4.367 4.350 0.000 0.000 0.267 87 T C 1.868 176.610 174.700 0.071 0.000 1.059 87 T CA 0.665 62.792 62.100 0.045 0.000 1.137 87 T CB 0.049 68.923 68.868 0.011 0.000 0.879 87 T HN 0.137 nan 8.240 nan 0.000 0.467 88 I N 0.792 121.343 120.570 -0.031 0.000 2.546 88 I HA -0.095 4.075 4.170 0.000 0.000 0.255 88 I C 2.599 178.712 176.117 -0.007 0.000 1.163 88 I CA 1.008 62.257 61.300 -0.085 0.000 1.457 88 I CB -0.199 37.720 38.000 -0.136 0.000 1.092 88 I HN 0.257 nan 8.210 nan 0.000 0.434 89 Q N -0.058 119.745 119.800 0.005 0.000 2.230 89 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 89 Q C 2.189 178.205 176.000 0.027 0.000 0.963 89 Q CA 0.882 56.689 55.803 0.006 0.000 0.866 89 Q CB 0.052 28.789 28.738 -0.002 0.000 0.931 89 Q HN 0.436 nan 8.270 nan 0.000 0.452 90 Q N -0.131 119.704 119.800 0.058 0.000 2.049 90 Q HA -0.148 4.192 4.340 0.000 0.000 0.198 90 Q C 1.880 177.900 176.000 0.034 0.000 0.971 90 Q CA 1.343 57.169 55.803 0.038 0.000 0.833 90 Q CB 0.006 28.771 28.738 0.045 0.000 0.896 90 Q HN 0.603 nan 8.270 nan 0.000 0.434 91 H N -0.161 118.905 119.070 -0.007 0.000 2.293 91 H HA -0.149 4.407 4.556 0.000 0.000 0.300 91 H C 2.181 177.509 175.328 -0.000 0.000 1.082 91 H CA 1.398 57.467 56.048 0.035 0.000 1.308 91 H CB 0.004 29.809 29.762 0.073 0.000 1.375 91 H HN 0.132 nan 8.280 nan 0.000 0.495 92 L N 1.100 122.383 121.223 0.099 0.000 2.079 92 L HA -0.058 4.282 4.340 0.000 0.000 0.210 92 L C 2.510 179.361 176.870 -0.032 0.000 1.081 92 L CA 1.930 56.768 54.840 -0.003 0.000 0.752 92 L CB -0.958 41.084 42.059 -0.027 0.000 0.896 92 L HN 0.219 nan 8.230 nan 0.000 0.433 93 G N -1.451 107.337 108.800 -0.019 0.000 2.418 93 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 93 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 93 G C 1.402 176.268 174.900 -0.056 0.000 1.158 93 G CA 0.531 45.610 45.100 -0.035 0.000 0.771 93 G HN 0.441 nan 8.290 nan 0.000 0.545 94 Q N -0.251 119.506 119.800 -0.072 0.000 2.084 94 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 94 Q C 2.688 178.644 176.000 -0.073 0.000 0.978 94 Q CA 0.603 56.342 55.803 -0.106 0.000 0.844 94 Q CB -0.558 28.103 28.738 -0.129 0.000 0.898 94 Q HN 0.355 nan 8.270 nan 0.000 0.426 95 L N 1.570 122.760 121.223 -0.055 0.000 2.046 95 L HA -0.168 4.172 4.340 0.000 0.000 0.208 95 L C 1.886 178.799 176.870 0.073 0.000 1.077 95 L CA 1.570 56.401 54.840 -0.016 0.000 0.747 95 L CB -1.204 40.745 42.059 -0.184 0.000 0.896 95 L HN 0.202 nan 8.230 nan 0.000 0.432 96 N N -1.119 117.573 118.700 -0.014 0.000 2.166 96 N HA -0.208 4.532 4.740 0.000 0.000 0.186 96 N C 1.886 177.419 175.510 0.038 0.000 1.019 96 N CA 1.286 54.336 53.050 -0.000 0.000 0.856 96 N CB -0.237 38.232 38.487 -0.029 0.000 0.993 96 N HN 0.354 nan 8.380 nan 0.000 0.426 97 M N -0.205 119.388 119.600 -0.012 0.000 2.156 97 M HA -0.080 4.400 4.480 0.000 0.000 0.264 97 M C 1.851 178.121 176.300 -0.050 0.000 1.067 97 M CA 0.988 56.256 55.300 -0.052 0.000 1.131 97 M CB -0.001 32.509 32.600 -0.150 0.000 1.368 97 M HN 0.094 nan 8.290 nan 0.000 0.416 98 L N 0.150 121.348 121.223 -0.043 0.000 2.042 98 L HA -0.225 4.115 4.340 0.000 0.000 0.210 98 L C 1.902 178.760 176.870 -0.019 0.000 1.076 98 L CA 2.177 56.966 54.840 -0.085 0.000 0.749 98 L CB -0.908 41.093 42.059 -0.096 0.000 0.893 98 L HN 0.337 nan 8.230 nan 0.000 0.432 99 H N -1.043 118.077 119.070 0.083 0.000 2.307 99 H HA -0.037 4.519 4.556 0.000 0.000 0.303 99 H C 2.396 177.776 175.328 0.085 0.000 1.073 99 H CA 1.910 58.049 56.048 0.152 0.000 1.338 99 H CB -0.107 29.720 29.762 0.108 0.000 1.389 99 H HN 0.247 nan 8.280 nan 0.000 0.503 100 R N 0.854 121.453 120.500 0.165 0.000 2.083 100 R HA -0.103 4.237 4.340 0.000 0.000 0.237 100 R C 1.997 178.343 176.300 0.077 0.000 1.137 100 R CA 1.489 57.647 56.100 0.097 0.000 0.951 100 R CB -0.018 30.321 30.300 0.065 0.000 0.851 100 R HN 0.144 nan 8.270 nan 0.000 0.434 101 R N -0.465 120.068 120.500 0.056 0.000 2.316 101 R HA 0.052 4.392 4.340 0.000 0.000 0.202 101 R C 1.481 177.821 176.300 0.066 0.000 1.029 101 R CA 1.061 57.195 56.100 0.056 0.000 1.018 101 R CB 0.271 30.583 30.300 0.019 0.000 0.888 101 R HN 0.158 nan 8.270 nan 0.000 0.471 102 S N -1.613 114.130 115.700 0.072 0.000 2.517 102 S HA 0.176 4.646 4.470 0.000 0.000 0.214 102 S C 1.086 175.737 174.600 0.085 0.000 0.991 102 S CA 0.559 58.814 58.200 0.090 0.000 0.906 102 S CB 1.330 64.617 63.200 0.144 0.000 0.789 102 S HN 0.593 nan 8.310 nan 0.000 0.513 103 G N 1.116 109.963 108.800 0.079 0.000 2.176 103 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 103 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 103 G C -0.076 174.860 174.900 0.061 0.000 0.986 103 G CA -0.236 44.902 45.100 0.063 0.000 0.643 103 G HN 0.396 nan 8.290 nan 0.000 0.522 104 L N 1.714 122.988 121.223 0.085 0.000 2.375 104 L HA 0.570 4.910 4.340 0.000 0.000 0.268 104 L C -1.536 175.401 176.870 0.112 0.000 1.058 104 L CA -2.466 52.427 54.840 0.090 0.000 0.803 104 L CB 0.988 43.113 42.059 0.110 0.000 1.212 104 L HN -0.084 nan 8.230 nan 0.000 0.451 105 P HA 0.143 nan 4.420 nan 0.000 0.271 105 P C -1.132 176.191 177.300 0.038 0.000 1.218 105 P CA -0.387 62.740 63.100 0.045 0.000 0.780 105 P CB 0.514 32.222 31.700 0.014 0.000 0.901 106 R N 3.563 124.067 120.500 0.008 0.000 2.594 106 R HA 0.166 4.506 4.340 0.000 0.000 0.272 106 R C -1.480 174.739 176.300 -0.134 0.000 1.074 106 R CA -1.270 54.802 56.100 -0.047 0.000 1.105 106 R CB -0.652 29.636 30.300 -0.022 0.000 1.008 106 R HN 0.346 nan 8.270 nan 0.000 0.472 107 P HA -0.141 nan 4.420 nan 0.000 0.218 107 P C 0.633 177.857 177.300 -0.128 0.000 1.148 107 P CA 1.329 64.290 63.100 -0.231 0.000 0.822 107 P CB 0.260 31.774 31.700 -0.308 0.000 0.784 108 S N -0.933 114.707 115.700 -0.100 0.000 2.507 108 S HA -0.099 4.371 4.470 0.000 0.000 0.235 108 S C 1.280 175.852 174.600 -0.046 0.000 0.988 108 S CA 0.820 58.982 58.200 -0.064 0.000 0.944 108 S CB -0.879 62.291 63.200 -0.050 0.000 0.762 108 S HN 0.202 nan 8.310 nan 0.000 0.526 109 D N 1.632 122.003 120.400 -0.048 0.000 2.348 109 D HA 0.007 4.647 4.640 0.000 0.000 0.216 109 D C 0.915 177.199 176.300 -0.028 0.000 0.970 109 D CA 0.324 54.305 54.000 -0.031 0.000 0.889 109 D CB 0.007 40.792 40.800 -0.025 0.000 0.912 109 D HN 0.452 nan 8.370 nan 0.000 0.524 110 S N -0.231 115.447 115.700 -0.036 0.000 2.565 110 S HA 0.244 4.714 4.470 0.000 0.000 0.290 110 S C 1.027 175.614 174.600 -0.022 0.000 1.150 110 S CA -0.779 57.405 58.200 -0.026 0.000 1.058 110 S CB 1.953 65.136 63.200 -0.028 0.000 1.032 110 S HN -0.206 nan 8.310 nan 0.000 0.510 111 N N 2.083 120.775 118.700 -0.014 0.000 2.223 111 N HA -0.071 4.669 4.740 0.000 0.000 0.185 111 N C 1.970 177.473 175.510 -0.011 0.000 1.016 111 N CA 1.574 54.617 53.050 -0.011 0.000 0.863 111 N CB -0.998 37.485 38.487 -0.006 0.000 0.983 111 N HN 0.840 nan 8.380 nan 0.000 0.429 112 A N 0.423 123.239 122.820 -0.008 0.000 1.883 112 A HA -0.110 4.210 4.320 0.000 0.000 0.217 112 A C 2.488 180.065 177.584 -0.011 0.000 1.186 112 A CA 1.596 53.632 52.037 -0.003 0.000 0.624 112 A CB -0.768 18.236 19.000 0.006 0.000 0.822 112 A HN 0.120 nan 8.150 nan 0.000 0.444 113 V N 0.071 119.971 119.914 -0.023 0.000 2.407 113 V HA -0.166 3.954 4.120 0.000 0.000 0.245 113 V C 2.939 179.012 176.094 -0.036 0.000 1.041 113 V CA 2.175 64.452 62.300 -0.037 0.000 1.040 113 V CB -0.643 31.143 31.823 -0.060 0.000 0.671 113 V HN 0.782 nan 8.190 nan 0.000 0.455 114 S N 0.045 115.726 115.700 -0.032 0.000 2.382 114 S HA -0.152 4.318 4.470 0.000 0.000 0.228 114 S C 1.994 176.581 174.600 -0.023 0.000 1.027 114 S CA 1.609 59.792 58.200 -0.028 0.000 0.991 114 S CB -0.427 62.758 63.200 -0.024 0.000 0.823 114 S HN 0.512 nan 8.310 nan 0.000 0.469 115 L N 0.635 121.847 121.223 -0.018 0.000 2.109 115 L HA 0.059 4.399 4.340 0.000 0.000 0.207 115 L C 2.745 179.605 176.870 -0.017 0.000 1.086 115 L CA 0.844 55.675 54.840 -0.015 0.000 0.760 115 L CB -0.525 41.529 42.059 -0.010 0.000 0.910 115 L HN 0.286 nan 8.230 nan 0.000 0.437 116 V N -0.333 119.570 119.914 -0.019 0.000 2.515 116 V HA -0.285 3.835 4.120 0.000 0.000 0.250 116 V C 2.444 178.519 176.094 -0.032 0.000 1.058 116 V CA 1.492 63.779 62.300 -0.022 0.000 1.064 116 V CB 0.121 31.931 31.823 -0.021 0.000 0.675 116 V HN 0.365 nan 8.190 nan 0.000 0.461 117 M N -0.161 119.418 119.600 -0.035 0.000 2.099 117 M HA -0.101 4.379 4.480 0.000 0.000 0.262 117 M C 2.155 178.435 176.300 -0.032 0.000 1.067 117 M CA 1.800 57.077 55.300 -0.039 0.000 1.124 117 M CB -0.805 31.772 32.600 -0.038 0.000 1.353 117 M HN 0.141 nan 8.290 nan 0.000 0.410 118 R N -0.882 119.602 120.500 -0.026 0.000 2.083 118 R HA -0.182 4.158 4.340 0.000 0.000 0.237 118 R C 2.472 178.759 176.300 -0.022 0.000 1.137 118 R CA 1.907 57.994 56.100 -0.022 0.000 0.951 118 R CB -0.489 29.801 30.300 -0.018 0.000 0.851 118 R HN 0.437 nan 8.270 nan 0.000 0.434 119 R N 0.905 121.393 120.500 -0.021 0.000 2.075 119 R HA -0.098 4.242 4.340 0.000 0.000 0.232 119 R C 2.211 178.495 176.300 -0.026 0.000 1.126 119 R CA 1.361 57.449 56.100 -0.020 0.000 0.963 119 R CB -0.251 30.039 30.300 -0.017 0.000 0.858 119 R HN 0.193 nan 8.270 nan 0.000 0.435 120 I N 0.656 121.206 120.570 -0.033 0.000 2.226 120 I HA -0.280 3.890 4.170 0.000 0.000 0.245 120 I C 2.898 178.991 176.117 -0.040 0.000 1.100 120 I CA 1.248 62.523 61.300 -0.042 0.000 1.374 120 I CB -0.394 37.571 38.000 -0.058 0.000 1.057 120 I HN 0.286 nan 8.210 nan 0.000 0.413 121 R N 1.565 122.044 120.500 -0.035 0.000 2.075 121 R HA -0.177 4.163 4.340 0.000 0.000 0.232 121 R C 2.214 178.499 176.300 -0.025 0.000 1.126 121 R CA 1.514 57.596 56.100 -0.030 0.000 0.963 121 R CB -0.068 30.216 30.300 -0.026 0.000 0.858 121 R HN 0.275 nan 8.270 nan 0.000 0.435 122 K N 0.336 120.722 120.400 -0.022 0.000 2.057 122 K HA -0.145 4.175 4.320 0.000 0.000 0.207 122 K C 2.099 178.688 176.600 -0.019 0.000 1.049 122 K CA 1.879 58.155 56.287 -0.019 0.000 0.931 122 K CB -0.014 32.476 32.500 -0.016 0.000 0.714 122 K HN 0.330 nan 8.250 nan 0.000 0.440 123 E N 0.480 120.667 120.200 -0.021 0.000 2.031 123 E HA -0.177 4.173 4.350 0.000 0.000 0.193 123 E C 1.887 178.474 176.600 -0.023 0.000 0.994 123 E CA 1.237 57.625 56.400 -0.021 0.000 0.800 123 E CB -0.096 29.590 29.700 -0.023 0.000 0.752 123 E HN 0.235 nan 8.360 nan 0.000 0.447 124 N N 0.443 119.126 118.700 -0.028 0.000 2.069 124 N HA -0.142 4.598 4.740 0.000 0.000 0.191 124 N C 1.852 177.348 175.510 -0.023 0.000 1.031 124 N CA 0.801 53.833 53.050 -0.029 0.000 0.852 124 N CB -0.482 37.983 38.487 -0.037 0.000 1.018 124 N HN -0.052 nan 8.380 nan 0.000 0.423 125 V N 1.089 120.990 119.914 -0.021 0.000 2.490 125 V HA -0.208 3.912 4.120 0.000 0.000 0.250 125 V C 1.367 177.452 176.094 -0.015 0.000 1.061 125 V CA 1.678 63.968 62.300 -0.016 0.000 1.064 125 V CB -0.469 31.344 31.823 -0.016 0.000 0.670 125 V HN 0.240 nan 8.190 nan 0.000 0.461 126 D N 0.218 120.609 120.400 -0.015 0.000 2.144 126 D HA -0.048 4.592 4.640 0.000 0.000 0.200 126 D C 2.068 178.361 176.300 -0.013 0.000 0.978 126 D CA 1.343 55.335 54.000 -0.013 0.000 0.833 126 D CB -0.229 40.563 40.800 -0.013 0.000 0.961 126 D HN 0.437 nan 8.370 nan 0.000 0.470 127 A N -0.605 122.205 122.820 -0.015 0.000 2.209 127 A HA 0.363 4.683 4.320 0.000 0.000 0.212 127 A C 1.715 179.291 177.584 -0.014 0.000 1.158 127 A CA 1.267 53.294 52.037 -0.015 0.000 0.742 127 A CB -0.262 18.727 19.000 -0.019 0.000 0.790 127 A HN 0.287 nan 8.150 nan 0.000 0.472 128 G N -0.655 108.137 108.800 -0.013 0.000 2.138 128 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 128 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 128 G C -0.077 174.817 174.900 -0.010 0.000 0.998 128 G CA 0.224 45.318 45.100 -0.011 0.000 0.668 128 G HN 0.817 nan 8.290 nan 0.000 0.516 129 E N 0.204 120.396 120.200 -0.013 0.000 2.344 129 E HA 0.586 4.936 4.350 0.000 0.000 0.270 129 E C 0.133 176.729 176.600 -0.006 0.000 1.021 129 E CA -0.236 56.157 56.400 -0.011 0.000 0.887 129 E CB 0.388 30.078 29.700 -0.018 0.000 0.997 129 E HN 0.163 nan 8.360 nan 0.000 0.429 130 R N 2.459 122.959 120.500 0.000 0.000 2.564 130 R HA 0.443 4.783 4.340 0.000 0.000 0.284 130 R C -1.264 175.046 176.300 0.017 0.000 1.031 130 R CA -0.416 55.687 56.100 0.006 0.000 0.904 130 R CB 1.840 32.144 30.300 0.005 0.000 1.199 130 R HN 0.648 nan 8.270 nan 0.000 0.443 131 A N 3.272 126.104 122.820 0.021 0.000 2.483 131 A HA 0.316 4.636 4.320 0.000 0.000 0.238 131 A C -0.197 177.418 177.584 0.051 0.000 1.070 131 A CA 0.204 52.264 52.037 0.039 0.000 0.770 131 A CB 0.253 19.274 19.000 0.036 0.000 1.008 131 A HN 0.655 nan 8.150 nan 0.000 0.497 132 K N 0.029 120.484 120.400 0.091 0.000 2.502 132 K HA 0.610 4.930 4.320 0.000 0.000 0.252 132 K C -0.328 176.273 176.600 0.002 0.000 1.043 132 K CA -0.607 55.732 56.287 0.087 0.000 0.999 132 K CB 0.750 33.396 32.500 0.243 0.000 1.343 132 K HN 0.894 nan 8.250 nan 0.000 0.513 133 Q N -1.034 118.611 119.800 -0.259 0.000 2.527 133 Q HA 0.524 4.864 4.340 0.000 0.000 0.280 133 Q C -1.678 173.713 176.000 -1.015 0.000 0.977 133 Q CA -1.078 54.456 55.803 -0.449 0.000 0.837 133 Q CB 1.347 30.006 28.738 -0.133 0.000 1.454 133 Q HN 0.616 nan 8.270 nan 0.000 0.387 134 A N 1.577 123.813 122.820 -0.974 0.000 2.555 134 A HA 0.284 4.604 4.320 0.000 0.000 0.233 134 A C -0.126 177.235 177.584 -0.372 0.000 1.060 134 A CA -0.307 51.267 52.037 -0.772 0.000 0.759 134 A CB 0.042 18.879 19.000 -0.271 0.000 0.995 134 A HN 0.684 nan 8.150 nan 0.000 0.506 135 L N 2.427 123.564 121.223 -0.144 0.000 2.462 135 L HA 0.436 4.776 4.340 0.000 0.000 0.272 135 L C 0.823 177.787 176.870 0.157 0.000 1.166 135 L CA 0.614 55.472 54.840 0.029 0.000 0.880 135 L CB 0.151 42.260 42.059 0.083 0.000 1.142 135 L HN 0.857 nan 8.230 nan 0.000 0.473 136 A N 5.307 128.201 122.820 0.122 0.000 2.477 136 A HA 0.234 4.554 4.320 0.000 0.000 0.246 136 A C -0.582 177.181 177.584 0.299 0.000 1.078 136 A CA -0.080 52.035 52.037 0.130 0.000 0.770 136 A CB -0.357 18.678 19.000 0.057 0.000 1.011 136 A HN 0.697 nan 8.150 nan 0.000 0.494 137 F N 2.544 122.457 119.950 -0.062 0.000 2.359 137 F HA 0.444 4.971 4.527 0.000 0.000 0.369 137 F C 0.116 175.883 175.800 -0.056 0.000 1.084 137 F CA -0.419 57.408 58.000 -0.289 0.000 1.096 137 F CB 0.751 39.413 39.000 -0.564 0.000 1.335 137 F HN 0.775 nan 8.300 nan 0.000 0.457 138 E N 2.552 122.581 120.200 -0.285 0.000 2.601 138 E HA 0.359 4.709 4.350 0.000 0.000 0.250 138 E C 0.737 177.012 176.600 -0.541 0.000 1.099 138 E CA -0.888 55.409 56.400 -0.172 0.000 0.968 138 E CB 0.620 30.311 29.700 -0.014 0.000 1.290 138 E HN 0.424 nan 8.360 nan 0.000 0.505 139 R N 0.351 120.647 120.500 -0.340 0.000 2.096 139 R HA -0.157 4.183 4.340 0.000 0.000 0.240 139 R C 1.918 178.054 176.300 -0.273 0.000 1.139 139 R CA 2.603 58.477 56.100 -0.377 0.000 0.952 139 R CB -1.161 29.102 30.300 -0.060 0.000 0.854 139 R HN 0.598 nan 8.270 nan 0.000 0.436 140 T N 1.180 115.629 114.554 -0.175 0.000 2.720 140 T HA -0.126 4.224 4.350 0.000 0.000 0.268 140 T C 1.177 175.780 174.700 -0.162 0.000 1.037 140 T CA 1.674 63.702 62.100 -0.121 0.000 1.144 140 T CB -0.390 68.452 68.868 -0.044 0.000 0.864 140 T HN 0.380 nan 8.240 nan 0.000 0.444 141 D N 0.540 120.792 120.400 -0.247 0.000 2.097 141 D HA -0.077 4.563 4.640 0.000 0.000 0.195 141 D C 1.857 177.909 176.300 -0.413 0.000 0.989 141 D CA 0.910 54.750 54.000 -0.267 0.000 0.827 141 D CB -0.397 40.121 40.800 -0.469 0.000 0.966 141 D HN 0.332 nan 8.370 nan 0.000 0.456 142 F N 2.413 121.833 119.950 -0.882 0.000 2.134 142 F HA -0.172 4.355 4.527 0.000 0.000 0.299 142 F C 1.719 177.365 175.800 -0.257 0.000 1.097 142 F CA 1.291 58.948 58.000 -0.571 0.000 1.264 142 F CB -0.181 38.382 39.000 -0.729 0.000 1.001 142 F HN -0.231 nan 8.300 nan 0.000 0.479 143 D N -0.048 120.097 120.400 -0.426 0.000 2.117 143 D HA -0.169 4.471 4.640 0.000 0.000 0.198 143 D C 2.277 178.410 176.300 -0.278 0.000 0.982 143 D CA 1.315 55.077 54.000 -0.397 0.000 0.828 143 D CB -0.429 40.242 40.800 -0.215 0.000 0.967 143 D HN 0.453 nan 8.370 nan 0.000 0.464 144 Q N 0.042 119.737 119.800 -0.176 0.000 2.084 144 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 144 Q C 2.351 178.305 176.000 -0.077 0.000 0.978 144 Q CA 0.774 56.520 55.803 -0.095 0.000 0.844 144 Q CB 0.043 28.763 28.738 -0.030 0.000 0.898 144 Q HN 0.113 nan 8.270 nan 0.000 0.426 145 V N 0.756 120.641 119.914 -0.049 0.000 2.343 145 V HA -0.276 3.844 4.120 0.000 0.000 0.247 145 V C 2.332 178.378 176.094 -0.080 0.000 1.051 145 V CA 1.914 64.225 62.300 0.018 0.000 1.036 145 V CB -0.501 31.422 31.823 0.167 0.000 0.654 145 V HN 0.314 nan 8.190 nan 0.000 0.451 146 R N 0.597 120.945 120.500 -0.253 0.000 2.081 146 R HA -0.170 4.170 4.340 0.000 0.000 0.235 146 R C 2.612 178.813 176.300 -0.165 0.000 1.131 146 R CA 1.881 57.812 56.100 -0.281 0.000 0.960 146 R CB -0.389 29.568 30.300 -0.572 0.000 0.856 146 R HN 0.670 nan 8.270 nan 0.000 0.436 147 S N 0.143 115.747 115.700 -0.161 0.000 2.400 147 S HA -0.150 4.320 4.470 0.000 0.000 0.232 147 S C 1.950 176.512 174.600 -0.064 0.000 1.025 147 S CA 1.139 59.278 58.200 -0.102 0.000 0.993 147 S CB -0.307 62.836 63.200 -0.094 0.000 0.808 147 S HN 0.354 nan 8.310 nan 0.000 0.478 148 L N -0.214 120.977 121.223 -0.055 0.000 2.130 148 L HA 0.256 4.596 4.340 0.000 0.000 0.200 148 L C 2.786 179.648 176.870 -0.013 0.000 1.075 148 L CA 0.960 55.783 54.840 -0.029 0.000 0.768 148 L CB -0.298 41.749 42.059 -0.020 0.000 0.933 148 L HN 0.291 nan 8.230 nan 0.000 0.451 149 M N -0.926 118.670 119.600 -0.006 0.000 2.492 149 M HA -0.111 4.369 4.480 0.000 0.000 0.262 149 M C 1.877 178.186 176.300 0.015 0.000 1.090 149 M CA 0.856 56.164 55.300 0.013 0.000 1.110 149 M CB -0.151 32.467 32.600 0.030 0.000 1.407 149 M HN 0.180 nan 8.290 nan 0.000 0.470 150 E N 1.224 121.421 120.200 -0.005 0.000 2.097 150 E HA -0.210 4.140 4.350 0.000 0.000 0.196 150 E C 1.114 177.722 176.600 0.013 0.000 1.000 150 E CA 1.123 57.523 56.400 0.001 0.000 0.804 150 E CB 0.081 29.767 29.700 -0.024 0.000 0.740 150 E HN 0.524 nan 8.360 nan 0.000 0.454 151 N N 0.309 119.013 118.700 0.007 0.000 2.461 151 N HA -0.042 4.698 4.740 0.000 0.000 0.188 151 N C 0.079 175.601 175.510 0.020 0.000 1.134 151 N CA 0.128 53.184 53.050 0.011 0.000 0.878 151 N CB 0.516 39.005 38.487 0.003 0.000 0.972 151 N HN -0.076 nan 8.380 nan 0.000 0.456 152 S N 0.344 116.060 115.700 0.028 0.000 2.586 152 S HA 0.151 4.621 4.470 0.000 0.000 0.274 152 S C 0.524 175.152 174.600 0.047 0.000 1.281 152 S CA -0.481 57.740 58.200 0.035 0.000 1.035 152 S CB 1.270 64.493 63.200 0.040 0.000 0.962 152 S HN 0.016 nan 8.310 nan 0.000 0.512 153 D N 2.235 122.662 120.400 0.045 0.000 2.389 153 D HA 0.125 4.765 4.640 0.000 0.000 0.206 153 D C 0.187 176.525 176.300 0.063 0.000 1.055 153 D CA 0.192 54.222 54.000 0.050 0.000 0.856 153 D CB 0.239 41.062 40.800 0.037 0.000 0.957 153 D HN 0.514 nan 8.370 nan 0.000 0.509 154 R N 0.573 121.111 120.500 0.064 0.000 2.522 154 R HA 0.024 4.364 4.340 0.000 0.000 0.284 154 R C 1.362 177.729 176.300 0.112 0.000 1.032 154 R CA -0.249 55.896 56.100 0.075 0.000 1.049 154 R CB 0.840 31.177 30.300 0.063 0.000 0.956 154 R HN 0.055 nan 8.270 nan 0.000 0.422 155 C N 2.746 122.125 119.300 0.132 0.000 2.413 155 C HA -0.143 4.317 4.460 0.000 0.000 0.277 155 C C 2.537 177.673 174.990 0.244 0.000 1.265 155 C CA 1.032 60.181 59.018 0.217 0.000 1.752 155 C CB -0.597 27.263 27.740 0.201 0.000 1.998 155 C HN 0.778 nan 8.230 nan 0.000 0.489 156 Q N 0.095 119.983 119.800 0.148 0.000 2.050 156 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 156 Q C 1.841 177.875 176.000 0.056 0.000 0.980 156 Q CA 2.036 57.892 55.803 0.087 0.000 0.840 156 Q CB -0.328 28.444 28.738 0.057 0.000 0.898 156 Q HN 0.699 nan 8.270 nan 0.000 0.424 157 D N 0.196 120.638 120.400 0.071 0.000 2.117 157 D HA -0.119 4.521 4.640 0.000 0.000 0.198 157 D C 1.949 178.299 176.300 0.083 0.000 0.982 157 D CA 0.854 54.890 54.000 0.061 0.000 0.828 157 D CB -0.201 40.635 40.800 0.060 0.000 0.967 157 D HN 0.294 nan 8.370 nan 0.000 0.464 158 I N 0.707 121.359 120.570 0.137 0.000 2.361 158 I HA -0.204 3.966 4.170 0.000 0.000 0.251 158 I C 2.632 178.869 176.117 0.200 0.000 1.133 158 I CA 0.746 62.165 61.300 0.198 0.000 1.413 158 I CB -0.091 38.073 38.000 0.272 0.000 1.073 158 I HN -0.083 nan 8.210 nan 0.000 0.424 159 R N 1.052 121.605 120.500 0.087 0.000 2.062 159 R HA -0.129 4.211 4.340 0.000 0.000 0.229 159 R C 2.021 178.200 176.300 -0.201 0.000 1.128 159 R CA 1.524 57.414 56.100 -0.350 0.000 0.960 159 R CB -0.123 29.716 30.300 -0.767 0.000 0.855 159 R HN 0.295 nan 8.270 nan 0.000 0.432 160 N N 1.081 119.709 118.700 -0.119 0.000 2.223 160 N HA -0.170 4.570 4.740 0.000 0.000 0.185 160 N C 1.557 177.069 175.510 0.002 0.000 1.016 160 N CA 0.794 53.795 53.050 -0.083 0.000 0.863 160 N CB -0.267 38.184 38.487 -0.060 0.000 0.983 160 N HN 0.170 nan 8.380 nan 0.000 0.429 161 L N 0.751 122.003 121.223 0.048 0.000 2.109 161 L HA 0.123 4.463 4.340 0.000 0.000 0.207 161 L C 2.008 178.961 176.870 0.138 0.000 1.086 161 L CA 1.154 56.056 54.840 0.103 0.000 0.760 161 L CB -0.970 41.154 42.059 0.109 0.000 0.910 161 L HN 0.112 nan 8.230 nan 0.000 0.437 162 A N -0.941 121.969 122.820 0.148 0.000 1.902 162 A HA -0.253 4.067 4.320 0.000 0.000 0.217 162 A C 2.246 179.945 177.584 0.192 0.000 1.181 162 A CA 1.757 53.922 52.037 0.213 0.000 0.623 162 A CB -1.085 18.083 19.000 0.279 0.000 0.818 162 A HN 0.520 nan 8.150 nan 0.000 0.443 163 F N 0.752 120.640 119.950 -0.103 0.000 2.075 163 F HA -0.134 4.393 4.527 0.000 0.000 0.297 163 F C 1.839 177.443 175.800 -0.328 0.000 1.113 163 F CA 1.821 59.560 58.000 -0.436 0.000 1.218 163 F CB -0.531 37.943 39.000 -0.877 0.000 0.984 163 F HN 0.125 nan 8.300 nan 0.000 0.472 164 L N 0.291 121.141 121.223 -0.622 0.000 2.127 164 L HA -0.156 4.185 4.340 0.000 0.000 0.211 164 L C 2.773 179.377 176.870 -0.443 0.000 1.089 164 L CA 1.257 55.652 54.840 -0.742 0.000 0.757 164 L CB -1.539 40.285 42.059 -0.392 0.000 0.899 164 L HN 0.421 nan 8.230 nan 0.000 0.434 165 G N 0.122 108.794 108.800 -0.213 0.000 2.404 165 G HA2 -0.203 3.758 3.960 0.000 0.000 0.215 165 G HA3 -0.203 3.758 3.960 0.000 0.000 0.215 165 G C 1.598 176.355 174.900 -0.239 0.000 1.174 165 G CA 0.551 45.508 45.100 -0.240 0.000 0.780 165 G HN 0.269 nan 8.290 nan 0.000 0.537 166 I N 1.244 121.715 120.570 -0.165 0.000 2.315 166 I HA -0.120 4.050 4.170 0.000 0.000 0.248 166 I C 3.246 179.240 176.117 -0.204 0.000 1.117 166 I CA 0.774 62.008 61.300 -0.111 0.000 1.404 166 I CB -0.076 37.940 38.000 0.027 0.000 1.071 166 I HN 0.253 nan 8.210 nan 0.000 0.419 167 A N 0.215 122.804 122.820 -0.386 0.000 1.877 167 A HA -0.303 4.017 4.320 0.000 0.000 0.216 167 A C 2.269 179.741 177.584 -0.186 0.000 1.186 167 A CA 1.736 53.560 52.037 -0.355 0.000 0.620 167 A CB -1.048 17.577 19.000 -0.624 0.000 0.822 167 A HN 0.524 nan 8.150 nan 0.000 0.443 168 Y N 0.546 120.673 120.300 -0.289 0.000 2.263 168 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 168 Y C 2.183 177.957 175.900 -0.210 0.000 1.130 168 Y CA 1.796 59.770 58.100 -0.209 0.000 1.179 168 Y CB -0.409 37.869 38.460 -0.303 0.000 0.998 168 Y HN 0.480 nan 8.280 nan 0.000 0.532 169 N N -1.296 117.279 118.700 -0.210 0.000 2.216 169 N HA -0.158 4.582 4.740 0.000 0.000 0.183 169 N C 1.553 176.946 175.510 -0.196 0.000 1.017 169 N CA 1.634 54.569 53.050 -0.192 0.000 0.861 169 N CB -0.034 38.397 38.487 -0.094 0.000 0.986 169 N HN 0.500 nan 8.380 nan 0.000 0.428 170 T N -2.397 112.052 114.554 -0.175 0.000 3.015 170 T HA 0.168 4.518 4.350 0.000 0.000 0.250 170 T C 1.039 175.627 174.700 -0.186 0.000 1.057 170 T CA 0.096 62.106 62.100 -0.150 0.000 1.066 170 T CB 0.272 69.080 68.868 -0.100 0.000 0.959 170 T HN 0.138 nan 8.240 nan 0.000 0.488 171 L N -0.626 120.472 121.223 -0.208 0.000 4.937 171 L HA -0.115 4.225 4.340 0.000 0.000 0.422 171 L C 0.316 177.058 176.870 -0.213 0.000 1.059 171 L CA 0.328 55.035 54.840 -0.222 0.000 1.111 171 L CB -2.037 39.867 42.059 -0.258 0.000 2.033 171 L HN 0.424 nan 8.230 nan 0.000 0.708 172 L N 0.166 121.295 121.223 -0.156 0.000 2.483 172 L HA 0.064 4.404 4.340 0.000 0.000 0.275 172 L C 1.204 178.033 176.870 -0.067 0.000 1.220 172 L CA 0.253 55.026 54.840 -0.111 0.000 0.833 172 L CB 0.331 42.357 42.059 -0.054 0.000 1.102 172 L HN 0.047 nan 8.230 nan 0.000 0.490 173 K N 1.451 121.834 120.400 -0.029 0.000 2.138 173 K HA 0.145 4.465 4.320 0.000 0.000 0.251 173 K C 1.335 178.003 176.600 0.113 0.000 1.015 173 K CA -0.297 56.026 56.287 0.060 0.000 0.917 173 K CB 0.828 33.391 32.500 0.105 0.000 1.021 173 K HN 0.529 nan 8.250 nan 0.000 0.485 174 I N -1.141 119.531 120.570 0.170 0.000 2.361 174 I HA -0.207 3.963 4.170 0.000 0.000 0.251 174 I C 1.806 177.990 176.117 0.112 0.000 1.133 174 I CA 1.471 62.881 61.300 0.184 0.000 1.413 174 I CB -0.430 37.681 38.000 0.186 0.000 1.073 174 I HN 0.516 nan 8.210 nan 0.000 0.424 175 A N 1.937 124.810 122.820 0.089 0.000 1.930 175 A HA -0.151 4.169 4.320 0.000 0.000 0.217 175 A C 2.275 179.901 177.584 0.070 0.000 1.175 175 A CA 1.625 53.705 52.037 0.071 0.000 0.627 175 A CB -0.555 18.493 19.000 0.080 0.000 0.815 175 A HN 0.662 nan 8.150 nan 0.000 0.443 176 E N -0.138 120.106 120.200 0.073 0.000 2.107 176 E HA -0.071 4.279 4.350 0.000 0.000 0.191 176 E C 1.806 178.467 176.600 0.102 0.000 0.982 176 E CA 1.005 57.447 56.400 0.070 0.000 0.809 176 E CB -0.324 29.398 29.700 0.037 0.000 0.756 176 E HN 0.676 nan 8.360 nan 0.000 0.459 177 I N 1.813 122.459 120.570 0.126 0.000 2.315 177 I HA -0.206 3.964 4.170 0.000 0.000 0.248 177 I C 2.591 178.840 176.117 0.221 0.000 1.117 177 I CA 0.931 62.349 61.300 0.198 0.000 1.404 177 I CB -0.273 37.872 38.000 0.242 0.000 1.071 177 I HN 0.066 nan 8.210 nan 0.000 0.419 178 A N 0.441 123.333 122.820 0.119 0.000 2.015 178 A HA -0.152 4.168 4.320 0.000 0.000 0.219 178 A C 2.368 179.932 177.584 -0.034 0.000 1.163 178 A CA 1.248 53.304 52.037 0.033 0.000 0.646 178 A CB -0.478 18.494 19.000 -0.048 0.000 0.806 178 A HN 0.311 nan 8.150 nan 0.000 0.448 179 R N -0.793 119.738 120.500 0.052 0.000 2.240 179 R HA 0.178 4.518 4.340 0.000 0.000 0.203 179 R C -0.152 176.335 176.300 0.313 0.000 1.011 179 R CA -0.090 56.084 56.100 0.122 0.000 1.007 179 R CB -0.232 30.144 30.300 0.126 0.000 0.911 179 R HN 0.487 nan 8.270 nan 0.000 0.468 180 I N 2.214 122.947 120.570 0.270 0.000 2.826 180 I HA -0.131 4.039 4.170 0.000 0.000 0.295 180 I C 0.534 176.844 176.117 0.321 0.000 1.213 180 I CA 0.892 62.349 61.300 0.262 0.000 1.436 180 I CB 0.235 38.370 38.000 0.224 0.000 1.348 180 I HN -0.011 nan 8.210 nan 0.000 0.570 181 R N 4.344 124.961 120.500 0.195 0.000 2.668 181 R HA 0.343 4.683 4.340 0.000 0.000 0.279 181 R C 0.958 177.284 176.300 0.044 0.000 0.976 181 R CA -0.855 55.290 56.100 0.075 0.000 0.978 181 R CB 1.803 32.079 30.300 -0.039 0.000 1.133 181 R HN 0.417 nan 8.270 nan 0.000 0.484 182 V N 2.779 122.695 119.914 0.004 0.000 2.317 182 V HA -0.346 3.774 4.120 0.000 0.000 0.251 182 V C 2.198 178.288 176.094 -0.008 0.000 1.065 182 V CA 2.250 64.546 62.300 -0.008 0.000 1.049 182 V CB -0.616 31.186 31.823 -0.035 0.000 0.651 182 V HN 0.784 nan 8.190 nan 0.000 0.450 183 K N -0.316 120.073 120.400 -0.019 0.000 2.442 183 K HA -0.150 4.170 4.320 0.000 0.000 0.198 183 K C 1.035 177.635 176.600 0.000 0.000 1.042 183 K CA 1.560 57.836 56.287 -0.019 0.000 0.958 183 K CB -0.285 32.194 32.500 -0.035 0.000 0.766 183 K HN 0.362 nan 8.250 nan 0.000 0.474 184 D N 1.191 121.609 120.400 0.030 0.000 2.349 184 D HA 0.119 4.759 4.640 0.000 0.000 0.224 184 D C 0.312 176.658 176.300 0.077 0.000 1.029 184 D CA 0.388 54.431 54.000 0.071 0.000 0.879 184 D CB 0.147 41.017 40.800 0.117 0.000 0.906 184 D HN 0.303 nan 8.370 nan 0.000 0.528 185 I N 1.135 121.732 120.570 0.046 0.000 2.336 185 I HA 0.140 4.310 4.170 0.000 0.000 0.292 185 I C 0.553 176.687 176.117 0.028 0.000 0.991 185 I CA -0.345 60.980 61.300 0.042 0.000 1.227 185 I CB 1.476 39.495 38.000 0.032 0.000 1.366 185 I HN -0.199 nan 8.210 nan 0.000 0.466 186 S N 6.383 122.103 115.700 0.033 0.000 2.841 186 S HA 0.741 5.211 4.470 0.000 0.000 0.318 186 S C -0.564 174.050 174.600 0.024 0.000 1.127 186 S CA -1.025 57.188 58.200 0.022 0.000 0.883 186 S CB 2.557 65.771 63.200 0.023 0.000 1.271 186 S HN 0.634 nan 8.310 nan 0.000 0.567 187 R N 0.510 121.022 120.500 0.019 0.000 2.584 187 R HA 0.491 4.831 4.340 0.000 0.000 0.276 187 R C -0.556 175.754 176.300 0.017 0.000 1.046 187 R CA -0.325 55.786 56.100 0.019 0.000 0.906 187 R CB 2.002 32.311 30.300 0.016 0.000 1.215 187 R HN 1.002 nan 8.270 nan 0.000 0.449 188 T N -1.441 113.124 114.554 0.019 0.000 2.754 188 T HA 0.026 4.376 4.350 0.000 0.000 0.286 188 T C 1.022 175.731 174.700 0.014 0.000 0.997 188 T CA -0.251 61.859 62.100 0.016 0.000 0.982 188 T CB 0.644 69.522 68.868 0.017 0.000 1.027 188 T HN 0.701 nan 8.240 nan 0.000 0.529 189 D N -0.632 119.775 120.400 0.012 0.000 2.363 189 D HA 0.039 4.679 4.640 0.000 0.000 0.226 189 D C 1.654 177.961 176.300 0.011 0.000 1.020 189 D CA 0.464 54.471 54.000 0.010 0.000 0.892 189 D CB -0.553 40.252 40.800 0.008 0.000 0.900 189 D HN 0.739 nan 8.370 nan 0.000 0.531 190 G N 0.015 108.823 108.800 0.014 0.000 2.880 190 G HA2 0.284 4.244 3.960 0.000 0.000 0.209 190 G HA3 0.284 4.244 3.960 0.000 0.000 0.209 190 G C 1.284 176.194 174.900 0.017 0.000 1.157 190 G CA 0.211 45.320 45.100 0.015 0.000 0.779 190 G HN 0.545 nan 8.290 nan 0.000 0.539 191 G N -0.491 108.319 108.800 0.017 0.000 2.179 191 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 191 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 191 G C 0.459 175.373 174.900 0.024 0.000 0.990 191 G CA -0.156 44.955 45.100 0.019 0.000 0.646 191 G HN 0.572 nan 8.290 nan 0.000 0.517 192 R N 0.201 120.716 120.500 0.024 0.000 2.390 192 R HA 0.603 4.943 4.340 0.000 0.000 0.291 192 R C 1.051 177.368 176.300 0.029 0.000 1.070 192 R CA -0.351 55.767 56.100 0.029 0.000 1.014 192 R CB 0.567 30.884 30.300 0.027 0.000 1.007 192 R HN 0.326 nan 8.270 nan 0.000 0.466 193 M N 2.961 122.581 119.600 0.034 0.000 2.240 193 M HA 0.186 4.666 4.480 0.000 0.000 0.333 193 M C -0.640 175.681 176.300 0.035 0.000 1.110 193 M CA 0.436 55.757 55.300 0.036 0.000 1.173 193 M CB 0.578 33.205 32.600 0.044 0.000 1.458 193 M HN 0.345 nan 8.290 nan 0.000 0.458 194 L N 4.139 125.384 121.223 0.038 0.000 2.410 194 L HA 0.569 4.909 4.340 0.000 0.000 0.270 194 L C -1.084 175.819 176.870 0.056 0.000 0.983 194 L CA -0.491 54.374 54.840 0.042 0.000 0.822 194 L CB 2.013 44.098 42.059 0.043 0.000 1.285 194 L HN 0.613 nan 8.230 nan 0.000 0.409 195 I N 1.709 122.312 120.570 0.054 0.000 2.382 195 I HA 0.246 4.416 4.170 0.000 0.000 0.286 195 I C -0.496 175.664 176.117 0.072 0.000 1.002 195 I CA -0.650 60.692 61.300 0.070 0.000 1.135 195 I CB 1.567 39.603 38.000 0.060 0.000 1.288 195 I HN 0.567 nan 8.210 nan 0.000 0.448 196 H N 6.505 125.589 119.070 0.024 0.000 2.767 196 H HA 0.491 5.047 4.556 0.000 0.000 0.316 196 H C -1.049 174.295 175.328 0.027 0.000 1.059 196 H CA 0.242 56.302 56.048 0.020 0.000 1.461 196 H CB 0.740 30.512 29.762 0.017 0.000 1.475 196 H HN 0.417 nan 8.280 nan 0.000 0.531 197 I N 4.753 125.068 120.570 -0.425 0.000 2.406 197 I HA 0.317 4.487 4.170 0.000 0.000 0.290 197 I C 1.019 176.968 176.117 -0.280 0.000 0.999 197 I CA 0.185 61.352 61.300 -0.222 0.000 1.124 197 I CB 2.272 40.188 38.000 -0.140 0.000 1.289 197 I HN 0.858 nan 8.210 nan 0.000 0.441 198 G N 5.081 113.839 108.800 -0.069 0.000 2.710 198 G HA2 0.138 4.098 3.960 0.000 0.000 0.215 198 G HA3 0.138 4.098 3.960 0.000 0.000 0.215 198 G C 0.356 175.259 174.900 0.005 0.000 1.345 198 G CA -0.190 44.906 45.100 -0.006 0.000 0.812 198 G HN 0.413 nan 8.290 nan 0.000 0.606 199 R N 1.508 122.022 120.500 0.024 0.000 2.207 199 R HA 0.454 4.794 4.340 0.000 0.000 0.334 199 R C 0.751 177.063 176.300 0.020 0.000 1.013 199 R CA 0.476 56.590 56.100 0.024 0.000 0.858 199 R CB 0.870 31.195 30.300 0.042 0.000 1.094 199 R HN 0.481 nan 8.270 nan 0.000 0.457 200 T N 0.727 115.283 114.554 0.004 0.000 1.878 200 T HA 0.223 4.573 4.350 0.000 0.000 0.182 200 T C 0.915 175.624 174.700 0.015 0.000 0.686 200 T CA -0.245 61.853 62.100 -0.002 0.000 1.483 200 T CB 0.125 68.969 68.868 -0.040 0.000 3.294 200 T HN 0.483 nan 8.240 nan 0.000 0.405 201 K N 1.452 121.853 120.400 0.001 0.000 2.469 201 K HA 0.320 4.640 4.320 0.000 0.000 0.204 201 K C -0.840 175.769 176.600 0.015 0.000 1.047 201 K CA 0.115 56.413 56.287 0.020 0.000 1.072 201 K CB 0.621 33.134 32.500 0.022 0.000 0.863 201 K HN 0.940 nan 8.250 nan 0.000 0.530 202 T N -1.996 112.559 114.554 0.002 0.000 3.248 202 T HA 0.362 4.712 4.350 0.000 0.000 0.400 202 T C -1.806 172.888 174.700 -0.010 0.000 1.758 202 T CA -0.911 61.191 62.100 0.003 0.000 1.080 202 T CB 0.748 69.621 68.868 0.008 0.000 1.694 202 T HN 0.006 nan 8.240 nan 0.000 0.483 203 L N 1.453 122.674 121.223 -0.003 0.000 4.587 203 L HA 0.442 4.782 4.340 0.000 0.000 0.205 203 L C -0.603 176.266 176.870 -0.001 0.000 1.044 203 L CA -0.093 54.743 54.840 -0.007 0.000 0.938 203 L CB -0.085 41.962 42.059 -0.020 0.000 1.330 203 L HN 1.020 nan 8.230 nan 0.000 0.315 204 V N -0.284 119.630 119.914 0.000 0.000 5.598 204 V HA 0.533 4.653 4.120 0.000 0.000 0.109 204 V C 0.949 177.048 176.094 0.008 0.000 0.868 204 V CA 0.666 62.969 62.300 0.004 0.000 1.370 204 V CB 0.554 32.379 31.823 0.003 0.000 2.450 204 V HN 1.120 nan 8.190 nan 0.000 0.366 205 S N 1.422 117.128 115.700 0.010 0.000 2.622 205 S HA -0.091 4.379 4.470 0.000 0.000 0.251 205 S C 1.029 175.642 174.600 0.023 0.000 1.402 205 S CA 0.806 59.014 58.200 0.015 0.000 0.972 205 S CB 0.030 63.239 63.200 0.015 0.000 0.913 205 S HN 1.001 nan 8.310 nan 0.000 0.573 206 T N -2.397 112.174 114.554 0.029 0.000 3.317 206 T HA 0.418 4.768 4.350 0.000 0.000 0.250 206 T C 1.435 176.180 174.700 0.074 0.000 1.106 206 T CA 0.185 62.312 62.100 0.046 0.000 0.986 206 T CB -0.734 68.157 68.868 0.038 0.000 1.010 206 T HN 0.860 nan 8.240 nan 0.000 0.560 207 A N 1.327 124.187 122.820 0.066 0.000 1.969 207 A HA 0.502 4.822 4.320 0.000 0.000 0.218 207 A C 1.802 179.489 177.584 0.171 0.000 1.169 207 A CA 0.787 52.881 52.037 0.094 0.000 0.635 207 A CB -1.257 17.779 19.000 0.060 0.000 0.810 207 A HN 1.402 nan 8.150 nan 0.000 0.445 208 G N -2.225 106.624 108.800 0.082 0.000 2.645 208 G HA2 0.032 3.992 3.960 0.000 0.000 0.239 208 G HA3 0.032 3.992 3.960 0.000 0.000 0.239 208 G C -0.150 174.681 174.900 -0.115 0.000 1.331 208 G CA -0.045 45.030 45.100 -0.041 0.000 0.890 208 G HN 1.462 nan 8.290 nan 0.000 0.572 209 V N -0.230 119.490 119.914 -0.323 0.000 3.130 209 V HA 0.798 4.918 4.120 0.000 0.000 0.310 209 V C -1.063 174.883 176.094 -0.248 0.000 1.158 209 V CA -0.696 61.482 62.300 -0.204 0.000 1.029 209 V CB 2.028 33.764 31.823 -0.145 0.000 1.057 209 V HN 0.898 nan 8.190 nan 0.000 0.436 210 E N 3.135 123.285 120.200 -0.084 0.000 2.199 210 E HA 0.445 4.795 4.350 0.000 0.000 0.265 210 E C -1.364 175.218 176.600 -0.030 0.000 0.882 210 E CA -0.720 55.666 56.400 -0.022 0.000 0.759 210 E CB 2.036 31.766 29.700 0.050 0.000 1.148 210 E HN 0.453 nan 8.360 nan 0.000 0.412 211 K N 1.297 121.681 120.400 -0.026 0.000 2.265 211 K HA 0.566 4.886 4.320 0.000 0.000 0.267 211 K C -0.443 176.153 176.600 -0.007 0.000 0.994 211 K CA -0.630 55.639 56.287 -0.030 0.000 0.860 211 K CB 2.065 34.539 32.500 -0.043 0.000 1.099 211 K HN 0.463 nan 8.250 nan 0.000 0.448 212 A N 4.526 127.340 122.820 -0.009 0.000 2.310 212 A HA 0.558 4.878 4.320 0.000 0.000 0.299 212 A C -0.208 177.378 177.584 0.003 0.000 1.147 212 A CA -0.659 51.381 52.037 0.004 0.000 0.818 212 A CB 0.408 19.411 19.000 0.005 0.000 1.096 212 A HN 0.684 nan 8.150 nan 0.000 0.495 213 L N 2.069 123.302 121.223 0.017 0.000 2.334 213 L HA 0.439 4.779 4.340 0.000 0.000 0.275 213 L C 1.077 177.968 176.870 0.034 0.000 1.036 213 L CA -0.633 54.222 54.840 0.024 0.000 0.807 213 L CB 1.871 43.954 42.059 0.040 0.000 1.231 213 L HN 0.923 nan 8.230 nan 0.000 0.438 214 S N 1.798 117.524 115.700 0.042 0.000 2.596 214 S HA 0.177 4.647 4.470 0.000 0.000 0.260 214 S C 1.162 175.798 174.600 0.061 0.000 1.336 214 S CA -0.505 57.727 58.200 0.054 0.000 0.993 214 S CB 0.649 63.893 63.200 0.073 0.000 0.923 214 S HN 0.594 nan 8.310 nan 0.000 0.567 215 L N 1.483 122.740 121.223 0.057 0.000 2.042 215 L HA -0.016 4.324 4.340 0.000 0.000 0.210 215 L C 2.862 179.773 176.870 0.068 0.000 1.076 215 L CA 1.640 56.513 54.840 0.054 0.000 0.749 215 L CB -1.296 40.790 42.059 0.045 0.000 0.893 215 L HN 1.003 nan 8.230 nan 0.000 0.432 216 G N -0.765 108.085 108.800 0.083 0.000 2.404 216 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 216 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 216 G C 1.549 176.526 174.900 0.130 0.000 1.174 216 G CA 0.825 45.985 45.100 0.101 0.000 0.780 216 G HN 0.205 nan 8.290 nan 0.000 0.537 217 V N 1.853 121.853 119.914 0.143 0.000 2.515 217 V HA -0.157 3.963 4.120 0.000 0.000 0.250 217 V C 3.294 179.460 176.094 0.121 0.000 1.058 217 V CA 2.266 64.657 62.300 0.151 0.000 1.064 217 V CB -0.747 31.142 31.823 0.109 0.000 0.675 217 V HN 0.672 nan 8.190 nan 0.000 0.461 218 T N -1.911 112.700 114.554 0.095 0.000 2.867 218 T HA -0.226 4.124 4.350 0.000 0.000 0.268 218 T C 1.858 176.612 174.700 0.090 0.000 1.057 218 T CA 1.442 63.592 62.100 0.084 0.000 1.136 218 T CB -0.233 68.672 68.868 0.062 0.000 0.874 218 T HN 0.333 nan 8.240 nan 0.000 0.466 219 K N 0.776 121.229 120.400 0.089 0.000 2.057 219 K HA 0.197 4.517 4.320 0.000 0.000 0.207 219 K C 2.227 178.892 176.600 0.108 0.000 1.049 219 K CA 1.005 57.342 56.287 0.084 0.000 0.931 219 K CB -0.484 32.059 32.500 0.072 0.000 0.714 219 K HN 0.347 nan 8.250 nan 0.000 0.440 220 L N -0.084 121.219 121.223 0.134 0.000 2.046 220 L HA -0.202 4.138 4.340 0.000 0.000 0.208 220 L C 2.125 179.120 176.870 0.208 0.000 1.077 220 L CA 0.947 55.887 54.840 0.166 0.000 0.747 220 L CB -0.463 41.710 42.059 0.190 0.000 0.896 220 L HN 0.019 nan 8.230 nan 0.000 0.432 221 V N -0.425 119.608 119.914 0.198 0.000 2.358 221 V HA -0.242 3.878 4.120 0.000 0.000 0.246 221 V C 2.334 178.549 176.094 0.201 0.000 1.047 221 V CA 1.628 64.070 62.300 0.236 0.000 1.035 221 V CB -0.491 31.435 31.823 0.170 0.000 0.658 221 V HN 0.421 nan 8.190 nan 0.000 0.452 222 E N 0.040 120.313 120.200 0.123 0.000 2.058 222 E HA -0.284 4.066 4.350 0.000 0.000 0.194 222 E C 2.454 179.090 176.600 0.060 0.000 0.997 222 E CA 1.588 58.028 56.400 0.067 0.000 0.801 222 E CB -0.222 29.509 29.700 0.050 0.000 0.746 222 E HN 0.436 nan 8.360 nan 0.000 0.450 223 R N 0.499 121.060 120.500 0.102 0.000 2.096 223 R HA -0.169 4.171 4.340 0.000 0.000 0.235 223 R C 2.254 178.631 176.300 0.127 0.000 1.127 223 R CA 1.578 57.738 56.100 0.099 0.000 0.968 223 R CB -0.354 30.018 30.300 0.121 0.000 0.861 223 R HN 0.459 nan 8.270 nan 0.000 0.440 224 W N 0.986 122.308 121.300 0.036 0.000 2.388 224 W HA -0.172 4.488 4.660 0.000 0.000 0.294 224 W C 1.330 177.847 176.519 -0.002 0.000 1.212 224 W CA 0.909 58.275 57.345 0.036 0.000 1.271 224 W CB -0.175 29.321 29.460 0.060 0.000 1.126 224 W HN 0.098 nan 8.180 nan 0.000 0.535 225 I N 1.262 121.598 120.570 -0.391 0.000 2.252 225 I HA -0.324 3.846 4.170 0.000 0.000 0.245 225 I C 2.938 178.825 176.117 -0.383 0.000 1.102 225 I CA 1.796 62.794 61.300 -0.504 0.000 1.385 225 I CB -0.764 37.107 38.000 -0.216 0.000 1.064 225 I HN -0.030 nan 8.210 nan 0.000 0.414 226 S N 0.629 116.200 115.700 -0.214 0.000 2.368 226 S HA -0.125 4.345 4.470 0.000 0.000 0.225 226 S C 1.946 176.448 174.600 -0.164 0.000 1.030 226 S CA 1.651 59.763 58.200 -0.146 0.000 0.999 226 S CB -0.289 62.871 63.200 -0.067 0.000 0.844 226 S HN 0.248 nan 8.310 nan 0.000 0.459 227 V N 2.218 122.029 119.914 -0.173 0.000 3.129 227 V HA 0.027 4.147 4.120 0.000 0.000 0.259 227 V C 2.683 178.636 176.094 -0.236 0.000 1.116 227 V CA 1.328 63.549 62.300 -0.131 0.000 1.127 227 V CB -0.489 31.327 31.823 -0.011 0.000 0.742 227 V HN 0.752 nan 8.190 nan 0.000 0.474 228 S N 0.274 115.662 115.700 -0.521 0.000 2.387 228 S HA 0.267 4.737 4.470 0.000 0.000 0.221 228 S C 1.817 176.193 174.600 -0.374 0.000 1.041 228 S CA 0.869 58.685 58.200 -0.641 0.000 0.959 228 S CB 0.135 62.399 63.200 -1.560 0.000 0.843 228 S HN 1.202 nan 8.310 nan 0.000 0.488 229 G N 0.920 109.503 108.800 -0.362 0.000 2.137 229 G HA2 -0.277 3.683 3.960 0.000 0.000 0.237 229 G HA3 -0.277 3.683 3.960 0.000 0.000 0.237 229 G C 0.731 175.515 174.900 -0.194 0.000 1.002 229 G CA 0.481 45.449 45.100 -0.220 0.000 0.702 229 G HN 1.407 nan 8.290 nan 0.000 0.515 230 V N -2.699 117.058 119.914 -0.262 0.000 3.078 230 V HA 0.313 4.433 4.120 0.000 0.000 0.265 230 V C 2.592 178.616 176.094 -0.116 0.000 1.122 230 V CA 2.160 64.365 62.300 -0.159 0.000 1.141 230 V CB -0.608 31.130 31.823 -0.142 0.000 0.735 230 V HN 1.384 nan 8.190 nan 0.000 0.498 231 A N -0.018 122.722 122.820 -0.134 0.000 2.208 231 A HA -0.024 4.296 4.320 0.000 0.000 0.209 231 A C 1.700 179.239 177.584 -0.075 0.000 1.161 231 A CA 0.978 52.958 52.037 -0.096 0.000 0.782 231 A CB -0.547 18.394 19.000 -0.098 0.000 0.816 231 A HN 0.483 nan 8.150 nan 0.000 0.477 232 D N 0.268 120.622 120.400 -0.076 0.000 2.351 232 D HA -0.028 4.612 4.640 0.000 0.000 0.216 232 D C -0.219 176.052 176.300 -0.049 0.000 0.968 232 D CA 1.105 55.070 54.000 -0.059 0.000 0.899 232 D CB 0.118 40.885 40.800 -0.056 0.000 0.907 232 D HN 0.437 nan 8.370 nan 0.000 0.514 233 D N -1.841 118.528 120.400 -0.053 0.000 2.763 233 D HA 0.118 4.758 4.640 0.000 0.000 0.235 233 D C -2.146 174.119 176.300 -0.059 0.000 1.334 233 D CA -1.744 52.225 54.000 -0.051 0.000 0.950 233 D CB 2.070 42.841 40.800 -0.048 0.000 1.433 233 D HN -0.242 nan 8.370 nan 0.000 0.580 234 P HA -0.053 nan 4.420 nan 0.000 0.220 234 P C 0.586 177.839 177.300 -0.077 0.000 1.148 234 P CA 0.727 63.792 63.100 -0.058 0.000 0.803 234 P CB 0.358 32.029 31.700 -0.048 0.000 0.782 235 N N -0.553 118.090 118.700 -0.095 0.000 2.370 235 N HA 0.025 4.765 4.740 0.000 0.000 0.198 235 N C 0.255 175.629 175.510 -0.225 0.000 1.156 235 N CA 0.163 53.125 53.050 -0.146 0.000 0.839 235 N CB -0.339 38.075 38.487 -0.122 0.000 0.989 235 N HN 0.134 nan 8.380 nan 0.000 0.468 236 N N 0.546 119.152 118.700 -0.156 0.000 2.530 236 N HA 0.088 4.828 4.740 0.000 0.000 0.277 236 N C -0.438 174.995 175.510 -0.129 0.000 1.168 236 N CA -0.047 52.925 53.050 -0.131 0.000 0.979 236 N CB 0.433 38.892 38.487 -0.046 0.000 1.141 236 N HN -0.006 nan 8.380 nan 0.000 0.459 237 Y N 1.210 121.544 120.300 0.057 0.000 2.336 237 Y HA 0.022 4.572 4.550 0.000 0.000 0.331 237 Y C 1.426 177.376 175.900 0.084 0.000 1.211 237 Y CA -0.338 57.812 58.100 0.082 0.000 1.346 237 Y CB 0.620 39.146 38.460 0.110 0.000 1.271 237 Y HN 0.418 nan 8.280 nan 0.000 0.538 238 L N 2.140 123.501 121.223 0.230 0.000 2.012 238 L HA -0.085 4.255 4.340 0.000 0.000 0.210 238 L C -0.102 176.806 176.870 0.063 0.000 1.073 238 L CA 1.709 56.575 54.840 0.045 0.000 0.748 238 L CB -0.499 41.488 42.059 -0.120 0.000 0.891 238 L HN 0.403 nan 8.230 nan 0.000 0.431 239 F N -0.608 119.541 119.950 0.331 0.000 2.450 239 F HA 0.491 5.018 4.527 0.000 0.000 0.332 239 F C 0.634 176.567 175.800 0.221 0.000 1.093 239 F CA -0.624 57.514 58.000 0.230 0.000 1.003 239 F CB 0.926 39.910 39.000 -0.026 0.000 1.151 239 F HN 0.174 nan 8.300 nan 0.000 0.474 240 C N 0.805 120.372 119.300 0.446 0.000 3.318 240 C HA 0.826 5.286 4.460 0.000 0.000 0.329 240 C C -0.489 174.636 174.990 0.226 0.000 1.449 240 C CA -1.622 57.575 59.018 0.297 0.000 1.397 240 C CB 1.834 29.754 27.740 0.301 0.000 1.810 240 C HN 0.948 nan 8.230 nan 0.000 0.449 241 R N 0.736 121.328 120.500 0.154 0.000 2.637 241 R HA 0.767 5.107 4.340 0.000 0.000 0.269 241 R C -1.268 175.121 176.300 0.149 0.000 1.089 241 R CA -0.462 55.701 56.100 0.105 0.000 1.177 241 R CB 0.238 30.578 30.300 0.065 0.000 1.091 241 R HN 0.561 nan 8.270 nan 0.000 0.540 242 V N 1.643 121.624 119.914 0.111 0.000 2.524 242 V HA 0.320 4.440 4.120 0.000 0.000 0.297 242 V C 0.038 176.178 176.094 0.077 0.000 1.035 242 V CA -0.847 61.528 62.300 0.126 0.000 0.867 242 V CB 1.537 33.453 31.823 0.156 0.000 1.004 242 V HN 0.676 nan 8.190 nan 0.000 0.426 243 R N 2.190 122.731 120.500 0.068 0.000 2.649 243 R HA 0.235 4.575 4.340 0.000 0.000 0.270 243 R C 1.422 177.748 176.300 0.044 0.000 1.105 243 R CA -0.455 55.674 56.100 0.048 0.000 1.193 243 R CB 0.798 31.123 30.300 0.042 0.000 1.120 243 R HN 0.806 nan 8.270 nan 0.000 0.561 244 K N 0.643 121.064 120.400 0.034 0.000 2.228 244 K HA -0.227 4.093 4.320 0.000 0.000 0.205 244 K C 1.104 177.723 176.600 0.032 0.000 1.045 244 K CA 2.062 58.367 56.287 0.031 0.000 0.931 244 K CB -0.297 32.217 32.500 0.024 0.000 0.727 244 K HN 0.516 nan 8.250 nan 0.000 0.458 245 N N 0.474 119.193 118.700 0.033 0.000 2.383 245 N HA 0.019 4.759 4.740 0.000 0.000 0.192 245 N C 1.019 176.552 175.510 0.038 0.000 1.141 245 N CA 0.762 53.830 53.050 0.031 0.000 0.851 245 N CB 0.350 38.853 38.487 0.026 0.000 0.976 245 N HN 0.479 nan 8.380 nan 0.000 0.465 246 G N -0.702 108.127 108.800 0.049 0.000 2.159 246 G HA2 -0.252 3.708 3.960 0.000 0.000 0.256 246 G HA3 -0.252 3.708 3.960 0.000 0.000 0.256 246 G C -0.376 174.566 174.900 0.069 0.000 0.977 246 G CA 0.321 45.459 45.100 0.063 0.000 0.652 246 G HN 0.311 nan 8.290 nan 0.000 0.531 247 V N 1.388 121.337 119.914 0.058 0.000 2.406 247 V HA 0.687 4.807 4.120 0.000 0.000 0.272 247 V C 0.966 177.105 176.094 0.075 0.000 1.043 247 V CA -0.179 62.153 62.300 0.053 0.000 0.915 247 V CB 1.183 33.027 31.823 0.035 0.000 0.988 247 V HN 0.993 nan 8.190 nan 0.000 0.466 248 A N 4.316 127.185 122.820 0.082 0.000 2.371 248 A HA 0.741 5.061 4.320 0.000 0.000 0.257 248 A C 0.493 178.126 177.584 0.083 0.000 1.089 248 A CA 0.059 52.171 52.037 0.125 0.000 0.794 248 A CB 0.657 19.730 19.000 0.121 0.000 1.029 248 A HN 1.359 nan 8.150 nan 0.000 0.488 249 A N 3.828 126.715 122.820 0.111 0.000 2.802 249 A HA 0.634 4.954 4.320 0.000 0.000 0.344 249 A C -2.555 175.088 177.584 0.098 0.000 1.215 249 A CA -1.470 50.617 52.037 0.083 0.000 0.821 249 A CB -0.336 18.709 19.000 0.076 0.000 1.099 249 A HN 0.603 nan 8.150 nan 0.000 0.479 250 P HA 0.242 nan 4.420 nan 0.000 0.269 250 P C 0.074 177.426 177.300 0.087 0.000 1.211 250 P CA 0.351 63.500 63.100 0.082 0.000 0.781 250 P CB 0.720 32.431 31.700 0.018 0.000 0.877 251 S N -0.288 115.480 115.700 0.113 0.000 2.542 251 S HA 0.580 5.050 4.470 0.000 0.000 0.276 251 S C -0.367 174.292 174.600 0.099 0.000 1.148 251 S CA -0.064 58.202 58.200 0.110 0.000 0.886 251 S CB 0.724 64.011 63.200 0.147 0.000 1.109 251 S HN 0.353 nan 8.310 nan 0.000 0.458 252 A N 2.128 124.957 122.820 0.016 0.000 2.390 252 A HA 0.347 4.667 4.320 0.000 0.000 0.232 252 A C 1.383 178.935 177.584 -0.053 0.000 1.233 252 A CA 0.906 52.864 52.037 -0.131 0.000 0.907 252 A CB -0.295 18.628 19.000 -0.128 0.000 0.967 252 A HN 1.218 nan 8.150 nan 0.000 0.512 253 T N -4.862 109.759 114.554 0.112 0.000 3.004 253 T HA 0.360 4.710 4.350 0.000 0.000 0.266 253 T C 0.362 175.210 174.700 0.247 0.000 0.986 253 T CA 0.526 62.720 62.100 0.157 0.000 0.902 253 T CB 0.139 69.057 68.868 0.083 0.000 1.118 253 T HN 0.119 nan 8.240 nan 0.000 0.522 254 S N 0.965 116.848 115.700 0.304 0.000 2.571 254 S HA 0.539 5.009 4.470 0.000 0.000 0.284 254 S C -1.236 173.456 174.600 0.154 0.000 1.128 254 S CA -0.751 57.564 58.200 0.192 0.000 0.970 254 S CB 1.578 64.846 63.200 0.112 0.000 1.039 254 S HN 0.517 nan 8.310 nan 0.000 0.485 255 Q N 1.955 121.663 119.800 -0.154 0.000 2.204 255 Q HA 0.521 4.861 4.340 0.000 0.000 0.254 255 Q C -0.886 175.037 176.000 -0.128 0.000 0.981 255 Q CA -1.102 54.478 55.803 -0.371 0.000 0.897 255 Q CB 1.116 29.452 28.738 -0.670 0.000 1.273 255 Q HN 0.502 nan 8.270 nan 0.000 0.464 256 L N 2.097 123.268 121.223 -0.086 0.000 2.477 256 L HA 0.070 4.410 4.340 0.000 0.000 0.272 256 L C -0.132 176.679 176.870 -0.098 0.000 1.157 256 L CA 0.528 55.330 54.840 -0.063 0.000 0.889 256 L CB 0.493 42.514 42.059 -0.063 0.000 1.158 256 L HN 0.783 nan 8.230 nan 0.000 0.473 257 S N 1.967 117.622 115.700 -0.075 0.000 2.558 257 S HA -0.007 4.463 4.470 0.000 0.000 0.288 257 S C 1.450 176.003 174.600 -0.078 0.000 1.318 257 S CA 0.109 58.273 58.200 -0.061 0.000 1.056 257 S CB 0.293 63.471 63.200 -0.036 0.000 0.853 257 S HN 0.850 nan 8.310 nan 0.000 0.505 258 T N 0.675 115.200 114.554 -0.048 0.000 2.897 258 T HA -0.167 4.183 4.350 0.000 0.000 0.271 258 T C 1.637 176.312 174.700 -0.041 0.000 1.084 258 T CA 1.146 63.222 62.100 -0.040 0.000 1.123 258 T CB -0.363 68.508 68.868 0.005 0.000 0.865 258 T HN 0.673 nan 8.240 nan 0.000 0.496 259 R N 1.821 122.300 120.500 -0.035 0.000 2.115 259 R HA 0.299 4.639 4.340 0.000 0.000 0.226 259 R C 2.486 178.756 176.300 -0.051 0.000 1.100 259 R CA 1.322 57.405 56.100 -0.028 0.000 0.980 259 R CB -1.034 29.255 30.300 -0.018 0.000 0.875 259 R HN 0.470 nan 8.270 nan 0.000 0.445 260 A N 0.353 123.123 122.820 -0.085 0.000 1.897 260 A HA -0.007 4.313 4.320 0.000 0.000 0.215 260 A C 2.115 179.576 177.584 -0.204 0.000 1.181 260 A CA 1.099 53.063 52.037 -0.122 0.000 0.620 260 A CB -0.491 18.431 19.000 -0.131 0.000 0.821 260 A HN 0.330 nan 8.150 nan 0.000 0.443 261 L N -0.597 120.463 121.223 -0.271 0.000 2.191 261 L HA -0.191 4.149 4.340 0.000 0.000 0.212 261 L C 2.392 179.183 176.870 -0.131 0.000 1.103 261 L CA 1.460 56.021 54.840 -0.465 0.000 0.769 261 L CB -0.591 41.196 42.059 -0.454 0.000 0.908 261 L HN 0.499 nan 8.230 nan 0.000 0.438 262 E N -0.038 120.172 120.200 0.015 0.000 2.158 262 E HA -0.095 4.255 4.350 0.000 0.000 0.191 262 E C 2.237 178.917 176.600 0.134 0.000 0.982 262 E CA 0.759 57.249 56.400 0.149 0.000 0.823 262 E CB -0.148 29.596 29.700 0.073 0.000 0.766 262 E HN 0.516 nan 8.360 nan 0.000 0.468 263 G N 1.247 110.064 108.800 0.029 0.000 2.443 263 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 263 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 263 G C 1.565 176.486 174.900 0.035 0.000 1.131 263 G CA 0.296 45.413 45.100 0.027 0.000 0.775 263 G HN 0.111 nan 8.290 nan 0.000 0.547 264 I N -0.476 120.071 120.570 -0.040 0.000 2.202 264 I HA -0.086 4.084 4.170 0.000 0.000 0.242 264 I C 2.390 178.541 176.117 0.056 0.000 1.091 264 I CA 0.816 62.070 61.300 -0.077 0.000 1.368 264 I CB -0.265 37.549 38.000 -0.309 0.000 1.058 264 I HN 0.055 nan 8.210 nan 0.000 0.410 265 F N 1.199 121.213 119.950 0.107 0.000 2.134 265 F HA -0.234 4.293 4.527 0.000 0.000 0.299 265 F C 2.664 178.649 175.800 0.309 0.000 1.097 265 F CA 1.876 59.984 58.000 0.180 0.000 1.264 265 F CB -0.409 38.680 39.000 0.149 0.000 1.001 265 F HN 0.115 nan 8.300 nan 0.000 0.479 266 E N -0.009 120.424 120.200 0.389 0.000 2.072 266 E HA -0.159 4.191 4.350 0.000 0.000 0.190 266 E C 2.299 179.048 176.600 0.247 0.000 0.982 266 E CA 0.924 57.488 56.400 0.273 0.000 0.803 266 E CB -0.162 29.627 29.700 0.149 0.000 0.755 266 E HN 0.301 nan 8.360 nan 0.000 0.453 267 A N 0.361 123.295 122.820 0.190 0.000 1.930 267 A HA -0.134 4.186 4.320 0.000 0.000 0.217 267 A C 2.358 180.058 177.584 0.193 0.000 1.175 267 A CA 1.876 54.001 52.037 0.146 0.000 0.627 267 A CB -0.858 18.193 19.000 0.085 0.000 0.815 267 A HN 0.321 nan 8.150 nan 0.000 0.443 268 T N -1.279 113.434 114.554 0.266 0.000 2.788 268 T HA -0.146 4.204 4.350 0.000 0.000 0.268 268 T C 1.878 176.857 174.700 0.465 0.000 1.044 268 T CA 1.389 63.697 62.100 0.347 0.000 1.139 268 T CB -0.417 68.682 68.868 0.386 0.000 0.867 268 T HN 0.668 nan 8.240 nan 0.000 0.454 269 H N 1.145 120.446 119.070 0.386 0.000 2.395 269 H HA 0.104 4.660 4.556 0.000 0.000 0.299 269 H C 2.573 177.954 175.328 0.088 0.000 1.070 269 H CA 1.253 57.332 56.048 0.051 0.000 1.356 269 H CB 0.021 29.653 29.762 -0.217 0.000 1.401 269 H HN 0.236 nan 8.280 nan 0.000 0.524 270 R N 0.581 121.204 120.500 0.205 0.000 2.075 270 R HA -0.085 4.255 4.340 0.000 0.000 0.232 270 R C 2.616 178.943 176.300 0.045 0.000 1.126 270 R CA 0.881 57.054 56.100 0.122 0.000 0.963 270 R CB -0.282 30.087 30.300 0.116 0.000 0.858 270 R HN 0.279 nan 8.270 nan 0.000 0.435 271 L N 0.989 122.249 121.223 0.062 0.000 2.051 271 L HA -0.224 4.116 4.340 0.000 0.000 0.214 271 L C 1.796 178.634 176.870 -0.052 0.000 1.076 271 L CA 1.957 56.812 54.840 0.025 0.000 0.758 271 L CB -0.351 41.747 42.059 0.066 0.000 0.890 271 L HN 0.383 nan 8.230 nan 0.000 0.433 272 I N -2.195 118.301 120.570 -0.122 0.000 2.927 272 I HA -0.206 3.964 4.170 0.000 0.000 0.268 272 I C 1.527 177.287 176.117 -0.594 0.000 1.153 272 I CA 0.532 61.610 61.300 -0.371 0.000 1.459 272 I CB -0.016 37.692 38.000 -0.487 0.000 1.149 272 I HN 0.141 nan 8.210 nan 0.000 0.443 273 Y N 0.884 121.012 120.300 -0.286 0.000 2.467 273 Y HA 0.438 4.988 4.550 0.000 0.000 0.250 273 Y C 1.236 177.049 175.900 -0.144 0.000 1.155 273 Y CA 0.256 58.193 58.100 -0.273 0.000 1.249 273 Y CB 0.270 38.421 38.460 -0.515 0.000 1.146 273 Y HN 0.174 nan 8.280 nan 0.000 0.524 274 G N 0.889 109.695 108.800 0.011 0.000 2.728 274 G HA2 0.008 3.968 3.960 0.000 0.000 0.294 274 G HA3 0.008 3.968 3.960 0.000 0.000 0.294 274 G C -0.247 174.693 174.900 0.067 0.000 1.342 274 G CA -0.878 44.241 45.100 0.032 0.000 0.866 274 G HN 0.569 nan 8.290 nan 0.000 0.534 275 A N 0.147 122.997 122.820 0.050 0.000 2.511 275 A HA 0.532 4.852 4.320 0.000 0.000 0.242 275 A C 0.945 178.561 177.584 0.054 0.000 1.069 275 A CA 1.446 53.513 52.037 0.050 0.000 0.763 275 A CB 0.137 19.156 19.000 0.031 0.000 1.001 275 A HN 1.042 nan 8.150 nan 0.000 0.498 276 K N 0.928 121.358 120.400 0.050 0.000 2.402 276 K HA -0.017 4.303 4.320 0.000 0.000 0.265 276 K C 0.581 177.189 176.600 0.013 0.000 0.978 276 K CA 0.038 56.341 56.287 0.028 0.000 0.913 276 K CB 0.275 32.776 32.500 0.003 0.000 0.954 276 K HN 0.879 nan 8.250 nan 0.000 0.511 277 D N 0.380 120.780 120.400 0.000 0.000 2.113 277 D HA -0.074 4.566 4.640 0.000 0.000 0.255 277 D C -0.050 176.246 176.300 -0.006 0.000 1.225 277 D CA 0.629 54.627 54.000 -0.003 0.000 0.972 277 D CB 0.352 41.146 40.800 -0.011 0.000 1.208 277 D HN 0.626 nan 8.370 nan 0.000 0.526 278 D N -2.686 117.709 120.400 -0.009 0.000 2.712 278 D HA 0.097 4.737 4.640 0.000 0.000 0.300 278 D C 0.258 176.550 176.300 -0.013 0.000 1.521 278 D CA -0.177 53.817 54.000 -0.010 0.000 0.790 278 D CB -0.246 40.551 40.800 -0.006 0.000 1.155 278 D HN 0.098 nan 8.370 nan 0.000 0.456 279 S N -1.032 114.658 115.700 -0.017 0.000 2.548 279 S HA 0.378 4.848 4.470 0.000 0.000 0.215 279 S C 2.054 176.639 174.600 -0.025 0.000 0.976 279 S CA 0.166 58.355 58.200 -0.019 0.000 0.908 279 S CB -0.067 63.123 63.200 -0.018 0.000 0.781 279 S HN 0.691 nan 8.310 nan 0.000 0.519 280 G N 0.830 109.612 108.800 -0.030 0.000 2.189 280 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 280 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 280 G C -0.001 174.867 174.900 -0.053 0.000 0.975 280 G CA 0.454 45.530 45.100 -0.039 0.000 0.644 280 G HN 0.608 nan 8.290 nan 0.000 0.537 281 Q N -0.183 119.588 119.800 -0.049 0.000 2.454 281 Q HA 0.436 4.776 4.340 0.000 0.000 0.247 281 Q C 0.822 176.763 176.000 -0.097 0.000 1.028 281 Q CA -0.004 55.765 55.803 -0.057 0.000 0.910 281 Q CB 0.433 29.151 28.738 -0.032 0.000 1.276 281 Q HN 0.426 nan 8.270 nan 0.000 0.489 282 R N 0.932 121.348 120.500 -0.139 0.000 2.428 282 R HA 0.167 4.507 4.340 0.000 0.000 0.294 282 R C -1.041 175.143 176.300 -0.193 0.000 1.000 282 R CA -0.351 55.560 56.100 -0.314 0.000 0.960 282 R CB 0.715 30.689 30.300 -0.543 0.000 1.076 282 R HN 0.668 nan 8.270 nan 0.000 0.475 283 Y N 0.116 120.372 120.300 -0.073 0.000 4.234 283 Y HA -0.219 4.331 4.550 0.000 0.000 0.239 283 Y C 0.687 176.508 175.900 -0.132 0.000 1.197 283 Y CA -0.053 57.994 58.100 -0.089 0.000 2.027 283 Y CB -2.194 36.229 38.460 -0.060 0.000 1.619 283 Y HN 0.647 nan 8.280 nan 0.000 0.704 284 L N -1.374 119.821 121.223 -0.047 0.000 2.418 284 L HA 0.342 4.682 4.340 0.000 0.000 0.218 284 L C 1.469 178.134 176.870 -0.342 0.000 1.125 284 L CA 0.944 55.708 54.840 -0.126 0.000 0.835 284 L CB 0.017 42.021 42.059 -0.092 0.000 0.953 284 L HN 0.394 nan 8.230 nan 0.000 0.454 285 A N -1.970 120.607 122.820 -0.404 0.000 2.486 285 A HA 0.514 4.834 4.320 0.000 0.000 0.289 285 A C -1.498 175.844 177.584 -0.403 0.000 1.176 285 A CA -0.596 50.917 52.037 -0.875 0.000 0.757 285 A CB 0.646 19.377 19.000 -0.448 0.000 1.337 285 A HN -0.001 nan 8.150 nan 0.000 0.423 286 W N 1.361 122.506 121.300 -0.258 0.000 2.158 286 W HA 0.452 5.112 4.660 0.000 0.000 0.339 286 W C 0.700 177.187 176.519 -0.054 0.000 1.294 286 W CA 0.274 57.604 57.345 -0.024 0.000 1.231 286 W CB 0.767 30.376 29.460 0.249 0.000 1.143 286 W HN 0.886 nan 8.180 nan 0.000 0.571 287 S N -0.321 115.381 115.700 0.004 0.000 2.732 287 S HA 0.605 5.075 4.470 0.000 0.000 0.293 287 S C 0.929 175.208 174.600 -0.536 0.000 1.159 287 S CA -0.314 57.828 58.200 -0.097 0.000 0.847 287 S CB 1.313 64.550 63.200 0.062 0.000 1.169 287 S HN 0.567 nan 8.310 nan 0.000 0.501 288 G N -0.075 108.604 108.800 -0.201 0.000 2.517 288 G HA2 -0.243 3.717 3.960 0.000 0.000 0.222 288 G HA3 -0.243 3.717 3.960 0.000 0.000 0.222 288 G C 0.918 175.741 174.900 -0.127 0.000 1.109 288 G CA 1.310 46.346 45.100 -0.108 0.000 0.746 288 G HN 0.810 nan 8.290 nan 0.000 0.576 289 H N -0.459 118.432 119.070 -0.299 0.000 2.575 289 H HA 0.298 4.854 4.556 0.000 0.000 0.267 289 H C 2.658 177.805 175.328 -0.301 0.000 0.966 289 H CA 0.300 56.216 56.048 -0.220 0.000 1.165 289 H CB 0.352 30.055 29.762 -0.098 0.000 1.433 289 H HN 0.258 nan 8.280 nan 0.000 0.544 290 S N 0.218 115.687 115.700 -0.384 0.000 2.374 290 S HA -0.238 4.232 4.470 0.000 0.000 0.227 290 S C 2.403 176.933 174.600 -0.117 0.000 1.037 290 S CA 1.193 59.229 58.200 -0.273 0.000 1.024 290 S CB -0.287 62.741 63.200 -0.286 0.000 0.861 290 S HN 0.591 nan 8.310 nan 0.000 0.456 291 A N 1.303 124.071 122.820 -0.086 0.000 1.969 291 A HA -0.029 4.291 4.320 0.000 0.000 0.218 291 A C 2.111 179.707 177.584 0.019 0.000 1.169 291 A CA 1.214 53.367 52.037 0.194 0.000 0.635 291 A CB -0.435 18.715 19.000 0.251 0.000 0.810 291 A HN 0.390 nan 8.150 nan 0.000 0.445 292 R N -0.459 119.975 120.500 -0.109 0.000 2.073 292 R HA -0.109 4.231 4.340 0.000 0.000 0.234 292 R C 2.192 178.469 176.300 -0.039 0.000 1.134 292 R CA 1.783 57.810 56.100 -0.120 0.000 0.952 292 R CB -0.364 29.777 30.300 -0.265 0.000 0.850 292 R HN 0.501 nan 8.270 nan 0.000 0.433 293 V N -0.906 118.864 119.914 -0.240 0.000 2.591 293 V HA 0.067 4.187 4.120 0.000 0.000 0.249 293 V C 1.775 177.761 176.094 -0.179 0.000 1.053 293 V CA 2.049 64.037 62.300 -0.520 0.000 1.068 293 V CB -0.211 31.007 31.823 -1.009 0.000 0.689 293 V HN 0.405 nan 8.190 nan 0.000 0.462 294 G N -0.289 108.481 108.800 -0.051 0.000 2.394 294 G HA2 -0.057 3.903 3.960 0.000 0.000 0.215 294 G HA3 -0.057 3.903 3.960 0.000 0.000 0.215 294 G C 1.743 176.711 174.900 0.114 0.000 1.165 294 G CA 0.940 46.079 45.100 0.066 0.000 0.784 294 G HN 0.835 nan 8.290 nan 0.000 0.535 295 A N 1.304 124.145 122.820 0.035 0.000 1.898 295 A HA 0.292 4.612 4.320 0.000 0.000 0.216 295 A C 2.814 180.381 177.584 -0.028 0.000 1.181 295 A CA 2.155 54.086 52.037 -0.176 0.000 0.620 295 A CB -0.824 17.872 19.000 -0.506 0.000 0.819 295 A HN 0.755 nan 8.150 nan 0.000 0.442 296 A N 0.514 123.382 122.820 0.080 0.000 1.908 296 A HA -0.208 4.112 4.320 0.000 0.000 0.218 296 A C 2.203 179.844 177.584 0.096 0.000 1.181 296 A CA 1.992 54.128 52.037 0.164 0.000 0.627 296 A CB -0.455 18.757 19.000 0.353 0.000 0.818 296 A HN 0.692 nan 8.150 nan 0.000 0.445 297 R N -1.260 119.291 120.500 0.085 0.000 2.297 297 R HA 0.028 4.368 4.340 0.000 0.000 0.197 297 R C 0.628 176.961 176.300 0.056 0.000 0.943 297 R CA 1.147 57.285 56.100 0.063 0.000 1.038 297 R CB -0.144 30.189 30.300 0.055 0.000 0.957 297 R HN 0.262 nan 8.270 nan 0.000 0.484 298 D N 0.650 121.091 120.400 0.069 0.000 2.216 298 D HA 0.008 4.648 4.640 0.000 0.000 0.208 298 D C 1.745 178.078 176.300 0.056 0.000 0.960 298 D CA 1.118 55.166 54.000 0.080 0.000 0.861 298 D CB 0.050 40.941 40.800 0.150 0.000 0.985 298 D HN 0.247 nan 8.370 nan 0.000 0.493 299 M N 0.498 120.122 119.600 0.040 0.000 2.099 299 M HA -0.071 4.409 4.480 0.000 0.000 0.262 299 M C 2.278 178.593 176.300 0.024 0.000 1.067 299 M CA 1.202 56.519 55.300 0.028 0.000 1.124 299 M CB -0.088 32.526 32.600 0.025 0.000 1.353 299 M HN -0.047 nan 8.290 nan 0.000 0.410 300 A N 0.434 123.268 122.820 0.023 0.000 1.903 300 A HA -0.220 4.100 4.320 0.000 0.000 0.219 300 A C 2.159 179.750 177.584 0.012 0.000 1.191 300 A CA 1.839 53.883 52.037 0.010 0.000 0.638 300 A CB -0.748 18.257 19.000 0.008 0.000 0.823 300 A HN 0.441 nan 8.150 nan 0.000 0.451 301 R N -1.128 119.384 120.500 0.021 0.000 2.193 301 R HA 0.070 4.410 4.340 0.000 0.000 0.213 301 R C 2.128 178.440 176.300 0.020 0.000 1.055 301 R CA 0.833 56.945 56.100 0.020 0.000 0.995 301 R CB -0.236 30.080 30.300 0.027 0.000 0.893 301 R HN 0.533 nan 8.270 nan 0.000 0.459 302 A N -0.304 122.530 122.820 0.024 0.000 2.123 302 A HA 0.184 4.504 4.320 0.000 0.000 0.214 302 A C 1.424 179.018 177.584 0.017 0.000 1.152 302 A CA 0.987 53.038 52.037 0.023 0.000 0.728 302 A CB 0.152 19.170 19.000 0.030 0.000 0.814 302 A HN 0.408 nan 8.150 nan 0.000 0.464 303 G N -1.530 107.277 108.800 0.013 0.000 2.176 303 G HA2 -0.193 3.767 3.960 0.000 0.000 0.232 303 G HA3 -0.193 3.767 3.960 0.000 0.000 0.232 303 G C 0.264 175.169 174.900 0.008 0.000 0.986 303 G CA 0.002 45.106 45.100 0.008 0.000 0.643 303 G HN 0.781 nan 8.290 nan 0.000 0.522 304 V N 1.989 121.910 119.914 0.011 0.000 2.928 304 V HA 0.361 4.481 4.120 0.000 0.000 0.307 304 V C 1.521 177.619 176.094 0.007 0.000 1.105 304 V CA 0.628 62.934 62.300 0.011 0.000 1.223 304 V CB 1.155 32.987 31.823 0.015 0.000 0.930 304 V HN 1.138 nan 8.190 nan 0.000 0.499 305 S N 3.715 119.419 115.700 0.007 0.000 2.580 305 S HA 0.265 4.735 4.470 0.000 0.000 0.274 305 S C 0.945 175.547 174.600 0.003 0.000 1.329 305 S CA -0.673 57.528 58.200 0.003 0.000 1.036 305 S CB 0.841 64.043 63.200 0.004 0.000 0.919 305 S HN 0.412 nan 8.310 nan 0.000 0.515 306 I N 3.043 123.608 120.570 -0.008 0.000 2.185 306 I HA -0.097 4.073 4.170 0.000 0.000 0.246 306 I C -0.456 175.664 176.117 0.005 0.000 1.088 306 I CA 0.956 62.246 61.300 -0.017 0.000 1.347 306 I CB -1.759 36.222 38.000 -0.032 0.000 1.041 306 I HN 0.644 nan 8.210 nan 0.000 0.415 307 P HA -0.167 nan 4.420 nan 0.000 0.217 307 P C 1.583 178.904 177.300 0.036 0.000 1.150 307 P CA 1.502 64.615 63.100 0.022 0.000 0.832 307 P CB -0.009 31.699 31.700 0.013 0.000 0.787 308 E N -0.468 119.749 120.200 0.029 0.000 2.107 308 E HA -0.073 4.277 4.350 0.000 0.000 0.191 308 E C 2.223 178.855 176.600 0.054 0.000 0.982 308 E CA 0.627 57.045 56.400 0.031 0.000 0.809 308 E CB -0.329 29.383 29.700 0.020 0.000 0.756 308 E HN 0.219 nan 8.360 nan 0.000 0.459 309 I N 0.677 121.288 120.570 0.069 0.000 2.113 309 I HA -0.326 3.844 4.170 0.000 0.000 0.238 309 I C 2.512 178.780 176.117 0.252 0.000 1.070 309 I CA 1.243 62.618 61.300 0.125 0.000 1.332 309 I CB -0.298 37.747 38.000 0.075 0.000 1.044 309 I HN 0.180 nan 8.210 nan 0.000 0.402 310 M N 0.119 119.854 119.600 0.225 0.000 2.202 310 M HA -0.281 4.199 4.480 0.000 0.000 0.262 310 M C 2.357 178.786 176.300 0.215 0.000 1.063 310 M CA 1.974 57.483 55.300 0.349 0.000 1.097 310 M CB -0.488 32.224 32.600 0.186 0.000 1.382 310 M HN 0.293 nan 8.290 nan 0.000 0.413 311 Q N 0.824 120.688 119.800 0.107 0.000 2.046 311 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 311 Q C 2.005 178.000 176.000 -0.009 0.000 0.975 311 Q CA 2.152 57.976 55.803 0.035 0.000 0.836 311 Q CB -0.304 28.447 28.738 0.021 0.000 0.896 311 Q HN 0.426 nan 8.270 nan 0.000 0.428 312 A N 0.545 123.372 122.820 0.011 0.000 1.865 312 A HA -0.073 4.247 4.320 0.000 0.000 0.217 312 A C 2.324 179.811 177.584 -0.162 0.000 1.191 312 A CA 1.650 53.658 52.037 -0.047 0.000 0.623 312 A CB -1.470 17.525 19.000 -0.009 0.000 0.826 312 A HN 0.611 nan 8.150 nan 0.000 0.444 313 G N -2.397 106.266 108.800 -0.229 0.000 2.813 313 G HA2 0.355 4.315 3.960 0.000 0.000 0.209 313 G HA3 0.355 4.315 3.960 0.000 0.000 0.209 313 G C 1.176 175.498 174.900 -0.964 0.000 1.150 313 G CA 0.651 45.221 45.100 -0.883 0.000 0.785 313 G HN 1.738 nan 8.290 nan 0.000 0.535 314 G N -1.459 107.066 108.800 -0.458 0.000 2.143 314 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 314 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 314 G C 0.374 175.136 174.900 -0.230 0.000 0.981 314 G CA -0.057 44.850 45.100 -0.322 0.000 0.665 314 G HN 0.269 nan 8.290 nan 0.000 0.528 315 W N 0.571 121.844 121.300 -0.044 0.000 2.218 315 W HA 0.487 5.147 4.660 0.000 0.000 0.326 315 W C 1.457 177.952 176.519 -0.040 0.000 1.276 315 W CA 0.590 57.907 57.345 -0.048 0.000 1.210 315 W CB 0.704 30.123 29.460 -0.068 0.000 1.143 315 W HN 0.354 nan 8.180 nan 0.000 0.563 316 T N -1.824 112.850 114.554 0.201 0.000 3.054 316 T HA 0.091 4.441 4.350 0.000 0.000 0.255 316 T C 0.402 175.146 174.700 0.074 0.000 1.035 316 T CA 0.053 62.215 62.100 0.102 0.000 0.941 316 T CB 0.298 69.203 68.868 0.062 0.000 1.026 316 T HN 0.311 nan 8.240 nan 0.000 0.533 317 N N 0.438 119.187 118.700 0.081 0.000 3.195 317 N HA 0.487 5.227 4.740 0.000 0.000 0.306 317 N C 0.216 175.690 175.510 -0.061 0.000 1.454 317 N CA 0.343 53.394 53.050 0.002 0.000 0.752 317 N CB 1.952 40.430 38.487 -0.015 0.000 1.997 317 N HN 0.135 nan 8.380 nan 0.000 0.478 318 V N -2.155 117.670 119.914 -0.149 0.000 4.200 318 V HA 0.212 4.332 4.120 0.000 0.000 0.332 318 V C 0.937 176.850 176.094 -0.302 0.000 1.744 318 V CA -0.435 61.722 62.300 -0.237 0.000 1.469 318 V CB -0.190 31.542 31.823 -0.151 0.000 1.024 318 V HN 0.332 nan 8.190 nan 0.000 0.397 319 N N 1.566 120.110 118.700 -0.260 0.000 2.062 319 N HA -0.054 4.686 4.740 0.000 0.000 0.191 319 N C 1.727 177.015 175.510 -0.370 0.000 1.042 319 N CA 1.992 54.895 53.050 -0.245 0.000 0.845 319 N CB 0.042 38.435 38.487 -0.158 0.000 1.024 319 N HN 0.321 nan 8.380 nan 0.000 0.424 320 I N 1.749 122.035 120.570 -0.473 0.000 2.248 320 I HA -0.195 3.975 4.170 0.000 0.000 0.248 320 I C 2.414 177.878 176.117 -1.089 0.000 1.107 320 I CA 0.798 61.689 61.300 -0.683 0.000 1.373 320 I CB -1.193 36.453 38.000 -0.589 0.000 1.055 320 I HN -0.101 nan 8.210 nan 0.000 0.418 321 V N 0.426 119.687 119.914 -1.089 0.000 2.220 321 V HA -0.322 3.798 4.120 0.000 0.000 0.246 321 V C 2.660 178.453 176.094 -0.502 0.000 1.049 321 V CA 1.664 63.398 62.300 -0.943 0.000 1.003 321 V CB -0.572 30.792 31.823 -0.765 0.000 0.634 321 V HN 0.297 nan 8.190 nan 0.000 0.444 322 M N -0.129 119.252 119.600 -0.366 0.000 2.143 322 M HA -0.263 4.217 4.480 0.000 0.000 0.258 322 M C 1.918 178.126 176.300 -0.152 0.000 1.071 322 M CA 1.862 57.037 55.300 -0.208 0.000 1.088 322 M CB -1.830 30.666 32.600 -0.173 0.000 1.360 322 M HN 0.494 nan 8.290 nan 0.000 0.404 323 N N -0.971 117.606 118.700 -0.204 0.000 2.244 323 N HA -0.151 4.589 4.740 0.000 0.000 0.183 323 N C 1.337 176.909 175.510 0.104 0.000 1.016 323 N CA 0.634 53.636 53.050 -0.079 0.000 0.866 323 N CB 0.033 38.451 38.487 -0.115 0.000 0.980 323 N HN 0.246 nan 8.380 nan 0.000 0.430 324 Y N 0.383 120.611 120.300 -0.120 0.000 2.516 324 Y HA 0.083 4.633 4.550 0.000 0.000 0.291 324 Y C 1.620 177.480 175.900 -0.066 0.000 1.131 324 Y CA 0.275 58.321 58.100 -0.089 0.000 1.281 324 Y CB -0.174 38.224 38.460 -0.103 0.000 1.013 324 Y HN 0.130 nan 8.280 nan 0.000 0.554 325 I N -1.020 119.597 120.570 0.079 0.000 3.081 325 I HA -0.071 4.099 4.170 0.000 0.000 0.274 325 I C 2.396 178.522 176.117 0.016 0.000 1.178 325 I CA 0.350 61.668 61.300 0.031 0.000 1.460 325 I CB -0.256 37.741 38.000 -0.005 0.000 1.137 325 I HN -0.105 nan 8.210 nan 0.000 0.443 326 R N 2.900 123.405 120.500 0.008 0.000 2.327 326 R HA -0.367 3.973 4.340 0.000 0.000 0.206 326 R C 1.244 177.545 176.300 0.000 0.000 1.056 326 R CA 3.109 59.209 56.100 -0.000 0.000 0.564 326 R CB -1.273 29.031 30.300 0.007 0.000 0.839 326 R HN 0.552 nan 8.270 nan 0.000 0.299 327 N N 1.098 119.803 118.700 0.009 0.000 2.270 327 N HA 0.095 4.835 4.740 0.000 0.000 0.198 327 N C 0.329 175.844 175.510 0.008 0.000 1.117 327 N CA 0.143 53.196 53.050 0.006 0.000 0.845 327 N CB -0.045 38.444 38.487 0.003 0.000 0.980 327 N HN 0.312 nan 8.380 nan 0.000 0.486 328 L N 0.890 122.120 121.223 0.012 0.000 2.453 328 L HA 0.049 4.389 4.340 0.000 0.000 0.272 328 L C 1.060 177.937 176.870 0.012 0.000 1.182 328 L CA 0.071 54.920 54.840 0.014 0.000 0.858 328 L CB 0.618 42.688 42.059 0.018 0.000 1.120 328 L HN 0.072 nan 8.230 nan 0.000 0.474 329 D N 0.805 121.213 120.400 0.014 0.000 2.263 329 D HA -0.135 4.505 4.640 0.000 0.000 0.208 329 D C 1.861 178.168 176.300 0.011 0.000 0.971 329 D CA 1.599 55.606 54.000 0.012 0.000 0.867 329 D CB 0.382 41.191 40.800 0.015 0.000 0.929 329 D HN 0.686 nan 8.370 nan 0.000 0.492 330 S N 0.049 115.757 115.700 0.012 0.000 2.561 330 S HA -0.047 4.423 4.470 0.000 0.000 0.225 330 S C 0.865 175.469 174.600 0.007 0.000 0.977 330 S CA 0.370 58.576 58.200 0.011 0.000 0.926 330 S CB 0.216 63.424 63.200 0.013 0.000 0.769 330 S HN 0.052 nan 8.310 nan 0.000 0.533 331 E N 2.072 122.275 120.200 0.005 0.000 3.388 331 E HA 0.203 4.553 4.350 0.000 0.000 0.214 331 E C 0.407 177.008 176.600 0.001 0.000 1.040 331 E CA 0.085 56.486 56.400 0.001 0.000 1.327 331 E CB 0.556 30.256 29.700 -0.000 0.000 1.243 331 E HN 0.687 nan 8.360 nan 0.000 0.444 332 T N -2.150 112.405 114.554 0.002 0.000 3.244 332 T HA 0.520 4.870 4.350 0.000 0.000 0.186 332 T C 1.028 175.728 174.700 -0.000 0.000 0.768 332 T CA 0.330 62.430 62.100 0.001 0.000 2.211 332 T CB 0.218 69.087 68.868 0.003 0.000 2.114 332 T HN 0.210 nan 8.240 nan 0.000 0.420 333 G N -1.073 107.727 108.800 -0.000 0.000 2.706 333 G HA2 0.589 4.549 3.960 0.000 0.000 0.307 333 G HA3 0.589 4.549 3.960 0.000 0.000 0.307 333 G C 0.527 175.426 174.900 -0.002 0.000 1.307 333 G CA -0.054 45.045 45.100 -0.001 0.000 0.790 333 G HN 0.570 nan 8.290 nan 0.000 0.503 334 A N -0.902 121.917 122.820 -0.003 0.000 1.878 334 A HA 0.220 4.540 4.320 0.000 0.000 0.213 334 A C 2.368 179.950 177.584 -0.003 0.000 1.192 334 A CA 1.747 53.782 52.037 -0.003 0.000 0.619 334 A CB -0.487 18.511 19.000 -0.004 0.000 0.837 334 A HN 0.465 nan 8.150 nan 0.000 0.446 335 M N 0.203 119.801 119.600 -0.003 0.000 2.143 335 M HA -0.151 4.329 4.480 0.000 0.000 0.258 335 M C 2.137 178.436 176.300 -0.002 0.000 1.071 335 M CA 1.315 56.613 55.300 -0.003 0.000 1.088 335 M CB -1.334 31.264 32.600 -0.004 0.000 1.360 335 M HN 0.244 nan 8.290 nan 0.000 0.404 336 V N 0.890 120.802 119.914 -0.002 0.000 2.223 336 V HA -0.290 3.830 4.120 0.000 0.000 0.244 336 V C 2.405 178.498 176.094 -0.001 0.000 1.045 336 V CA 2.371 64.670 62.300 -0.001 0.000 1.000 336 V CB -0.895 30.927 31.823 -0.001 0.000 0.635 336 V HN 0.531 nan 8.190 nan 0.000 0.445 337 R N 0.219 120.718 120.500 -0.001 0.000 2.285 337 R HA -0.074 4.266 4.340 0.000 0.000 0.213 337 R C 2.069 178.368 176.300 -0.001 0.000 1.068 337 R CA 0.970 57.070 56.100 -0.000 0.000 1.004 337 R CB -0.424 29.876 30.300 0.000 0.000 0.873 337 R HN 0.350 nan 8.270 nan 0.000 0.467 338 L N 0.989 122.211 121.223 -0.001 0.000 2.141 338 L HA 0.014 4.354 4.340 0.000 0.000 0.209 338 L C 1.897 178.766 176.870 -0.002 0.000 1.094 338 L CA 1.475 56.314 54.840 -0.002 0.000 0.763 338 L CB -0.501 41.557 42.059 -0.002 0.000 0.908 338 L HN 0.314 nan 8.230 nan 0.000 0.437 339 L N -1.024 120.198 121.223 -0.002 0.000 2.529 339 L HA 0.039 4.379 4.340 0.000 0.000 0.223 339 L C 0.284 177.153 176.870 -0.001 0.000 1.113 339 L CA 0.180 55.019 54.840 -0.001 0.000 0.861 339 L CB 0.213 42.271 42.059 -0.002 0.000 1.012 339 L HN 0.175 nan 8.230 nan 0.000 0.461 340 E N -0.046 120.153 120.200 -0.001 0.000 2.145 340 E HA 0.196 4.546 4.350 0.000 0.000 0.262 340 E C -0.892 175.707 176.600 -0.000 0.000 0.883 340 E CA -0.755 55.645 56.400 -0.000 0.000 0.748 340 E CB 1.257 30.957 29.700 -0.000 0.000 1.140 340 E HN -0.028 nan 8.360 nan 0.000 0.417 341 D N 0.000 120.400 120.400 -0.000 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683