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 1q3u_1_F DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR 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 0.000 174.609 174.600 0.015 0.000 1.055 20 S CA 0.000 58.206 58.200 0.011 0.000 1.107 20 S CB 0.000 63.206 63.200 0.010 0.000 0.593 21 D N 2.483 122.890 120.400 0.012 0.000 2.117 21 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 21 D C 1.595 177.905 176.300 0.017 0.000 0.987 21 D CA 1.579 55.587 54.000 0.012 0.000 0.829 21 D CB 0.133 40.940 40.800 0.011 0.000 0.961 21 D HN 0.719 nan 8.370 nan 0.000 0.460 22 E N 0.137 120.348 120.200 0.020 0.000 2.085 22 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 22 E C 2.173 178.794 176.600 0.034 0.000 0.994 22 E CA 0.737 57.153 56.400 0.026 0.000 0.801 22 E CB 0.045 29.760 29.700 0.025 0.000 0.743 22 E HN 0.130 nan 8.360 nan 0.000 0.453 23 V N 1.468 121.404 119.914 0.036 0.000 2.261 23 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 23 V C 2.171 178.288 176.094 0.038 0.000 1.047 23 V CA 2.098 64.430 62.300 0.053 0.000 1.015 23 V CB -0.536 31.331 31.823 0.073 0.000 0.642 23 V HN 0.244 nan 8.190 nan 0.000 0.446 24 R N 0.289 120.799 120.500 0.018 0.000 2.148 24 R HA -0.107 4.233 4.340 -0.000 0.000 0.227 24 R C 2.301 178.599 176.300 -0.004 0.000 1.103 24 R CA 0.903 56.994 56.100 -0.015 0.000 0.983 24 R CB -0.369 29.917 30.300 -0.022 0.000 0.874 24 R HN 0.340 nan 8.270 nan 0.000 0.451 25 K N 1.161 121.571 120.400 0.017 0.000 2.116 25 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 25 K C 1.365 177.996 176.600 0.052 0.000 1.052 25 K CA 0.915 57.219 56.287 0.029 0.000 0.952 25 K CB 0.030 32.547 32.500 0.029 0.000 0.729 25 K HN 0.138 nan 8.250 nan 0.000 0.446 26 N N 1.169 119.904 118.700 0.060 0.000 2.142 26 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 26 N C 1.741 177.325 175.510 0.124 0.000 1.023 26 N CA 0.721 53.825 53.050 0.090 0.000 0.852 26 N CB -0.158 38.381 38.487 0.087 0.000 0.998 26 N HN 0.079 nan 8.380 nan 0.000 0.424 27 L N 1.179 122.455 121.223 0.089 0.000 2.046 27 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 27 L C 2.249 179.214 176.870 0.158 0.000 1.077 27 L CA 1.254 56.161 54.840 0.111 0.000 0.747 27 L CB -1.053 40.949 42.059 -0.096 0.000 0.896 27 L HN 0.194 nan 8.230 nan 0.000 0.432 28 M N -1.109 118.527 119.600 0.059 0.000 2.229 28 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 28 M C 1.743 178.138 176.300 0.158 0.000 1.063 28 M CA 1.221 56.565 55.300 0.074 0.000 1.114 28 M CB -0.375 32.238 32.600 0.021 0.000 1.387 28 M HN 0.141 nan 8.290 nan 0.000 0.420 29 D N 0.358 120.848 120.400 0.151 0.000 2.084 29 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 29 D C 1.869 178.299 176.300 0.217 0.000 0.990 29 D CA 1.373 55.463 54.000 0.150 0.000 0.826 29 D CB -0.269 40.609 40.800 0.130 0.000 0.971 29 D HN 0.340 nan 8.370 nan 0.000 0.453 30 M N -0.632 119.157 119.600 0.314 0.000 2.086 30 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 30 M C 1.760 178.294 176.300 0.390 0.000 1.067 30 M CA 1.409 56.958 55.300 0.414 0.000 1.116 30 M CB -0.082 32.788 32.600 0.449 0.000 1.348 30 M HN -0.099 nan 8.290 nan 0.000 0.407 31 F N -0.081 119.983 119.950 0.190 0.000 2.293 31 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 31 F C 2.601 178.351 175.800 -0.084 0.000 1.086 31 F CA 1.370 59.397 58.000 0.045 0.000 1.375 31 F CB -0.731 38.329 39.000 0.101 0.000 1.045 31 F HN 0.214 nan 8.300 nan 0.000 0.516 32 R N 0.369 120.966 120.500 0.161 0.000 2.075 32 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 32 R C 0.354 176.649 176.300 -0.009 0.000 1.126 32 R CA 1.690 57.824 56.100 0.057 0.000 0.963 32 R CB -0.182 30.158 30.300 0.066 0.000 0.858 32 R HN 0.088 nan 8.270 nan 0.000 0.435 33 D N 0.782 121.193 120.400 0.018 0.000 2.895 33 D HA 0.036 4.676 4.640 -0.000 0.000 0.258 33 D C 0.790 177.067 176.300 -0.038 0.000 1.311 33 D CA -0.103 53.883 54.000 -0.023 0.000 0.843 33 D CB 0.522 41.322 40.800 -0.001 0.000 1.055 33 D HN 0.403 nan 8.370 nan 0.000 0.486 34 R N 0.192 120.576 120.500 -0.194 0.000 2.139 34 R HA -0.192 4.147 4.340 -0.000 0.000 0.243 34 R C 1.062 177.228 176.300 -0.225 0.000 1.145 34 R CA 1.046 56.883 56.100 -0.439 0.000 0.976 34 R CB -0.523 28.885 30.300 -1.486 0.000 0.866 34 R HN 0.020 nan 8.270 nan 0.000 0.449 35 Q N 0.880 120.551 119.800 -0.216 0.000 2.561 35 Q HA 0.067 4.407 4.340 -0.000 0.000 0.217 35 Q C 1.591 177.519 176.000 -0.120 0.000 0.980 35 Q CA 1.147 56.869 55.803 -0.135 0.000 0.927 35 Q CB 0.112 28.779 28.738 -0.119 0.000 0.980 35 Q HN 0.548 nan 8.270 nan 0.000 0.525 36 A N -0.728 121.970 122.820 -0.203 0.000 2.218 36 A HA 0.197 4.517 4.320 -0.000 0.000 0.209 36 A C 0.024 177.239 177.584 -0.616 0.000 1.168 36 A CA 0.248 52.022 52.037 -0.438 0.000 0.804 36 A CB 0.171 18.794 19.000 -0.628 0.000 0.834 36 A HN 0.240 nan 8.150 nan 0.000 0.482 37 F N -1.718 118.287 119.950 0.091 0.000 2.613 37 F HA 0.536 5.063 4.527 -0.000 0.000 0.342 37 F C 0.915 176.799 175.800 0.140 0.000 1.066 37 F CA -0.878 57.214 58.000 0.154 0.000 1.002 37 F CB 1.069 40.241 39.000 0.288 0.000 1.319 37 F HN -0.125 nan 8.300 nan 0.000 0.495 38 S N 0.388 116.297 115.700 0.349 0.000 2.572 38 S HA 0.035 4.505 4.470 -0.000 0.000 0.279 38 S C 1.192 175.919 174.600 0.212 0.000 1.341 38 S CA -0.202 58.130 58.200 0.221 0.000 1.043 38 S CB 0.499 63.836 63.200 0.228 0.000 0.887 38 S HN 0.771 nan 8.310 nan 0.000 0.516 39 E N 3.156 123.378 120.200 0.036 0.000 2.153 39 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 39 E C 1.036 177.622 176.600 -0.022 0.000 0.988 39 E CA 1.403 57.788 56.400 -0.024 0.000 0.811 39 E CB -0.449 29.135 29.700 -0.195 0.000 0.746 39 E HN 0.834 nan 8.360 nan 0.000 0.466 40 H N 0.760 119.905 119.070 0.124 0.000 2.389 40 H HA -0.009 4.546 4.556 -0.000 0.000 0.299 40 H C 2.077 177.441 175.328 0.061 0.000 1.081 40 H CA 1.794 57.891 56.048 0.082 0.000 1.345 40 H CB -0.313 29.486 29.762 0.062 0.000 1.393 40 H HN 0.250 nan 8.280 nan 0.000 0.520 41 T N 0.323 114.991 114.554 0.190 0.000 2.746 41 T HA -0.177 4.172 4.350 -0.000 0.000 0.267 41 T C 1.803 176.435 174.700 -0.113 0.000 1.039 41 T CA 1.176 63.304 62.100 0.046 0.000 1.142 41 T CB -0.312 68.606 68.868 0.084 0.000 0.866 41 T HN 0.380 nan 8.240 nan 0.000 0.444 42 W N 1.886 123.169 121.300 -0.027 0.000 2.381 42 W HA 0.052 4.712 4.660 -0.000 0.000 0.301 42 W C 2.507 179.000 176.519 -0.045 0.000 1.205 42 W CA 0.830 58.129 57.345 -0.076 0.000 1.285 42 W CB -0.289 29.122 29.460 -0.082 0.000 1.133 42 W HN 0.165 nan 8.180 nan 0.000 0.521 43 K N -0.403 120.072 120.400 0.125 0.000 2.044 43 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 43 K C 1.862 178.472 176.600 0.016 0.000 1.049 43 K CA 1.936 58.275 56.287 0.087 0.000 0.927 43 K CB -0.371 32.197 32.500 0.114 0.000 0.713 43 K HN -0.017 nan 8.250 nan 0.000 0.443 44 M N 1.033 120.622 119.600 -0.017 0.000 2.254 44 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 44 M C 2.180 178.396 176.300 -0.139 0.000 1.066 44 M CA 0.979 56.239 55.300 -0.067 0.000 1.123 44 M CB -0.895 31.669 32.600 -0.059 0.000 1.388 44 M HN 0.313 nan 8.290 nan 0.000 0.425 45 L N 0.123 121.208 121.223 -0.229 0.000 2.012 45 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 45 L C 2.165 178.928 176.870 -0.178 0.000 1.073 45 L CA 1.457 56.116 54.840 -0.302 0.000 0.748 45 L CB -0.279 41.397 42.059 -0.639 0.000 0.891 45 L HN 0.248 nan 8.230 nan 0.000 0.431 46 L N -1.057 120.082 121.223 -0.139 0.000 2.083 46 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 46 L C 2.800 179.669 176.870 -0.002 0.000 1.083 46 L CA 1.353 56.179 54.840 -0.024 0.000 0.752 46 L CB -0.760 41.326 42.059 0.044 0.000 0.899 46 L HN 0.324 nan 8.230 nan 0.000 0.433 47 S N 0.004 115.693 115.700 -0.019 0.000 2.343 47 S HA -0.151 4.319 4.470 -0.000 0.000 0.219 47 S C 2.015 176.607 174.600 -0.014 0.000 1.033 47 S CA 1.428 59.626 58.200 -0.005 0.000 1.014 47 S CB -0.175 63.017 63.200 -0.014 0.000 0.915 47 S HN 0.156 nan 8.310 nan 0.000 0.435 48 V N 1.219 121.066 119.914 -0.112 0.000 2.287 48 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 48 V C 2.723 178.882 176.094 0.109 0.000 1.053 48 V CA 1.996 64.197 62.300 -0.165 0.000 1.027 48 V CB -1.061 30.593 31.823 -0.282 0.000 0.646 48 V HN 0.688 nan 8.190 nan 0.000 0.447 49 C N 0.606 119.977 119.300 0.119 0.000 2.413 49 C HA -0.186 4.274 4.460 -0.000 0.000 0.276 49 C C 2.986 178.064 174.990 0.148 0.000 1.236 49 C CA 1.583 60.755 59.018 0.258 0.000 1.735 49 C CB -1.239 26.642 27.740 0.237 0.000 2.031 49 C HN 0.704 nan 8.230 nan 0.000 0.474 50 R N 1.189 121.717 120.500 0.048 0.000 2.073 50 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 50 R C 2.185 178.521 176.300 0.059 0.000 1.134 50 R CA 2.139 58.230 56.100 -0.015 0.000 0.952 50 R CB -1.043 29.255 30.300 -0.003 0.000 0.850 50 R HN 0.454 nan 8.270 nan 0.000 0.433 51 S N 0.518 116.322 115.700 0.173 0.000 2.370 51 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 51 S C 1.545 176.332 174.600 0.311 0.000 1.033 51 S CA 1.206 59.591 58.200 0.308 0.000 1.011 51 S CB -0.593 62.895 63.200 0.480 0.000 0.852 51 S HN 0.694 nan 8.310 nan 0.000 0.457 52 W N 1.578 122.899 121.300 0.035 0.000 2.519 52 W HA 0.062 4.722 4.660 -0.000 0.000 0.266 52 W C 1.987 178.485 176.519 -0.036 0.000 1.253 52 W CA 0.781 57.993 57.345 -0.221 0.000 1.274 52 W CB -0.348 29.063 29.460 -0.081 0.000 1.114 52 W HN 0.479 nan 8.180 nan 0.000 0.596 53 A N 1.064 123.765 122.820 -0.197 0.000 1.903 53 A HA 0.067 4.387 4.320 -0.000 0.000 0.213 53 A C 2.152 179.552 177.584 -0.307 0.000 1.185 53 A CA 1.733 53.503 52.037 -0.445 0.000 0.628 53 A CB -1.183 17.473 19.000 -0.573 0.000 0.830 53 A HN 0.241 nan 8.150 nan 0.000 0.446 54 A N -0.514 122.221 122.820 -0.142 0.000 1.851 54 A HA -0.208 4.111 4.320 -0.000 0.000 0.216 54 A C 2.139 179.676 177.584 -0.077 0.000 1.195 54 A CA 1.577 53.569 52.037 -0.076 0.000 0.622 54 A CB -1.147 17.872 19.000 0.032 0.000 0.831 54 A HN 0.884 nan 8.150 nan 0.000 0.444 55 W N 0.605 121.771 121.300 -0.224 0.000 2.318 55 W HA -0.256 4.404 4.660 -0.000 0.000 0.313 55 W C 2.061 178.369 176.519 -0.351 0.000 1.221 55 W CA 2.035 59.210 57.345 -0.283 0.000 1.266 55 W CB -0.993 28.323 29.460 -0.240 0.000 1.150 55 W HN 0.399 nan 8.180 nan 0.000 0.496 56 C N 0.966 120.053 119.300 -0.356 0.000 2.413 56 C HA -0.203 4.257 4.460 -0.000 0.000 0.277 56 C C 2.840 177.613 174.990 -0.361 0.000 1.265 56 C CA 1.788 60.527 59.018 -0.465 0.000 1.752 56 C CB -1.244 26.154 27.740 -0.570 0.000 1.998 56 C HN 0.393 nan 8.230 nan 0.000 0.489 57 K N 0.343 120.563 120.400 -0.300 0.000 2.044 57 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 57 K C 1.857 178.309 176.600 -0.246 0.000 1.049 57 K CA 0.880 57.031 56.287 -0.227 0.000 0.945 57 K CB -0.319 32.070 32.500 -0.186 0.000 0.724 57 K HN 0.455 nan 8.250 nan 0.000 0.440 58 L N 1.114 122.162 121.223 -0.291 0.000 2.633 58 L HA -0.026 4.314 4.340 -0.000 0.000 0.235 58 L C 0.423 177.047 176.870 -0.409 0.000 1.163 58 L CA 0.886 55.546 54.840 -0.301 0.000 0.859 58 L CB 0.063 41.956 42.059 -0.276 0.000 0.973 58 L HN 0.236 nan 8.230 nan 0.000 0.451 59 N N -0.175 118.232 118.700 -0.489 0.000 2.116 59 N HA 0.066 4.806 4.740 -0.000 0.000 0.230 59 N C -0.584 174.736 175.510 -0.316 0.000 1.326 59 N CA -0.077 52.671 53.050 -0.504 0.000 0.867 59 N CB 0.520 38.479 38.487 -0.879 0.000 1.174 59 N HN 0.143 nan 8.380 nan 0.000 0.506 60 N N 1.415 119.968 118.700 -0.246 0.000 2.641 60 N HA -0.182 4.558 4.740 -0.000 0.000 0.267 60 N C -0.999 174.435 175.510 -0.128 0.000 1.087 60 N CA 0.835 53.793 53.050 -0.154 0.000 0.731 60 N CB -0.528 37.890 38.487 -0.115 0.000 0.886 60 N HN 0.197 nan 8.380 nan 0.000 0.547 61 R N 0.646 121.063 120.500 -0.138 0.000 2.686 61 R HA 0.385 4.724 4.340 -0.000 0.000 0.283 61 R C -0.243 176.040 176.300 -0.028 0.000 0.978 61 R CA -0.880 55.174 56.100 -0.077 0.000 0.897 61 R CB 1.159 31.395 30.300 -0.106 0.000 1.192 61 R HN 0.276 nan 8.270 nan 0.000 0.457 62 K N 3.254 123.679 120.400 0.041 0.000 2.383 62 K HA 0.028 4.348 4.320 -0.000 0.000 0.286 62 K C 0.439 177.135 176.600 0.160 0.000 1.051 62 K CA -0.180 56.162 56.287 0.092 0.000 0.974 62 K CB 0.400 32.936 32.500 0.061 0.000 0.968 62 K HN 0.764 nan 8.250 nan 0.000 0.475 63 W N 5.778 127.095 121.300 0.029 0.000 3.139 63 W HA 0.147 4.807 4.660 -0.000 0.000 0.260 63 W C -1.095 175.797 176.519 0.621 0.000 1.312 63 W CA -0.412 57.005 57.345 0.118 0.000 1.606 63 W CB -0.324 29.026 29.460 -0.183 0.000 1.118 63 W HN 0.434 nan 8.180 nan 0.000 0.675 64 F N 3.249 122.906 119.950 -0.488 0.000 2.656 64 F HA 0.365 4.892 4.527 -0.000 0.000 0.326 64 F C -2.544 173.039 175.800 -0.361 0.000 1.109 64 F CA -1.753 55.898 58.000 -0.582 0.000 1.086 64 F CB 0.703 38.926 39.000 -1.295 0.000 1.324 64 F HN -0.334 nan 8.300 nan 0.000 0.511 65 P HA 0.355 nan 4.420 nan 0.000 0.276 65 P C -0.723 176.414 177.300 -0.272 0.000 1.230 65 P CA -0.213 62.174 63.100 -1.189 0.000 0.776 65 P CB 1.295 32.424 31.700 -0.952 0.000 0.888 66 A N 2.738 125.636 122.820 0.129 0.000 2.540 66 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 66 A C 0.526 178.181 177.584 0.117 0.000 1.061 66 A CA 0.086 52.290 52.037 0.279 0.000 0.758 66 A CB -0.378 18.694 19.000 0.119 0.000 0.991 66 A HN 0.580 nan 8.150 nan 0.000 0.502 67 E N 3.254 123.559 120.200 0.176 0.000 2.283 67 E HA 0.303 4.653 4.350 -0.000 0.000 0.278 67 E C -1.427 175.228 176.600 0.091 0.000 1.027 67 E CA -1.945 54.516 56.400 0.102 0.000 0.843 67 E CB 0.883 30.655 29.700 0.120 0.000 1.062 67 E HN 0.394 nan 8.360 nan 0.000 0.401 68 P HA -0.204 nan 4.420 nan 0.000 0.216 68 P C 0.494 177.830 177.300 0.059 0.000 1.150 68 P CA 1.161 64.270 63.100 0.015 0.000 0.843 68 P CB 0.438 32.135 31.700 -0.005 0.000 0.787 69 E N -0.100 120.149 120.200 0.082 0.000 2.208 69 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 69 E C 1.648 178.352 176.600 0.173 0.000 0.988 69 E CA 0.850 57.313 56.400 0.104 0.000 0.828 69 E CB -0.425 29.329 29.700 0.089 0.000 0.763 69 E HN 0.341 nan 8.360 nan 0.000 0.478 70 D N 0.103 120.643 120.400 0.235 0.000 2.123 70 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 70 D C 2.124 178.702 176.300 0.464 0.000 0.976 70 D CA 0.548 54.782 54.000 0.391 0.000 0.831 70 D CB -0.202 40.883 40.800 0.475 0.000 0.974 70 D HN 0.005 nan 8.370 nan 0.000 0.469 71 V N 1.229 121.331 119.914 0.313 0.000 2.469 71 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 71 V C 2.554 178.739 176.094 0.152 0.000 1.064 71 V CA 1.473 63.866 62.300 0.156 0.000 1.066 71 V CB -0.443 31.326 31.823 -0.089 0.000 0.667 71 V HN 0.125 nan 8.190 nan 0.000 0.461 72 R N 0.015 120.589 120.500 0.125 0.000 2.070 72 R HA -0.197 4.143 4.340 -0.000 0.000 0.233 72 R C 2.092 178.458 176.300 0.109 0.000 1.137 72 R CA 2.273 58.422 56.100 0.081 0.000 0.945 72 R CB -0.333 30.011 30.300 0.073 0.000 0.845 72 R HN 0.525 nan 8.270 nan 0.000 0.430 73 D N -0.750 119.772 120.400 0.203 0.000 2.104 73 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 73 D C 1.550 177.925 176.300 0.125 0.000 0.994 73 D CA 1.311 55.463 54.000 0.254 0.000 0.830 73 D CB -0.330 40.737 40.800 0.444 0.000 0.959 73 D HN 0.248 nan 8.370 nan 0.000 0.452 74 Y N 1.132 121.387 120.300 -0.075 0.000 2.207 74 Y HA -0.141 4.409 4.550 -0.000 0.000 0.287 74 Y C 1.842 177.591 175.900 -0.252 0.000 1.156 74 Y CA 1.246 59.061 58.100 -0.475 0.000 1.182 74 Y CB -0.393 38.011 38.460 -0.094 0.000 0.979 74 Y HN -0.006 nan 8.280 nan 0.000 0.521 75 L N -0.804 120.287 121.223 -0.220 0.000 2.141 75 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 75 L C 2.374 179.082 176.870 -0.270 0.000 1.094 75 L CA 0.938 55.588 54.840 -0.317 0.000 0.763 75 L CB -0.522 41.441 42.059 -0.161 0.000 0.908 75 L HN 0.281 nan 8.230 nan 0.000 0.437 76 L N -1.398 119.735 121.223 -0.150 0.000 2.131 76 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 76 L C 2.642 179.443 176.870 -0.116 0.000 1.087 76 L CA 0.863 55.646 54.840 -0.096 0.000 0.767 76 L CB -0.513 41.546 42.059 0.000 0.000 0.917 76 L HN 0.232 nan 8.230 nan 0.000 0.441 77 Y N 0.776 120.900 120.300 -0.295 0.000 2.207 77 Y HA -0.240 4.310 4.550 -0.000 0.000 0.287 77 Y C 2.170 177.891 175.900 -0.299 0.000 1.156 77 Y CA 1.435 59.355 58.100 -0.299 0.000 1.182 77 Y CB -0.330 37.688 38.460 -0.736 0.000 0.979 77 Y HN 0.016 nan 8.280 nan 0.000 0.521 78 L N 0.248 121.008 121.223 -0.771 0.000 2.093 78 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 78 L C 2.746 179.317 176.870 -0.498 0.000 1.085 78 L CA 1.813 56.168 54.840 -0.807 0.000 0.755 78 L CB -0.670 40.906 42.059 -0.806 0.000 0.904 78 L HN 0.337 nan 8.230 nan 0.000 0.435 79 Q N 0.331 119.920 119.800 -0.351 0.000 2.050 79 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 79 Q C 2.281 178.164 176.000 -0.196 0.000 0.980 79 Q CA 1.993 57.659 55.803 -0.228 0.000 0.840 79 Q CB -0.103 28.540 28.738 -0.158 0.000 0.898 79 Q HN 0.482 nan 8.270 nan 0.000 0.424 80 A N 1.280 123.992 122.820 -0.181 0.000 1.908 80 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 80 A C 2.025 179.519 177.584 -0.150 0.000 1.181 80 A CA 1.446 53.414 52.037 -0.114 0.000 0.627 80 A CB -0.603 18.377 19.000 -0.033 0.000 0.818 80 A HN 0.320 nan 8.150 nan 0.000 0.445 81 R N -0.947 119.382 120.500 -0.284 0.000 2.341 81 R HA -0.061 4.279 4.340 -0.000 0.000 0.213 81 R C 1.346 177.537 176.300 -0.182 0.000 1.082 81 R CA 0.807 56.748 56.100 -0.266 0.000 1.017 81 R CB -0.922 29.106 30.300 -0.453 0.000 0.860 81 R HN 0.947 nan 8.270 nan 0.000 0.473 82 G N 1.060 109.759 108.800 -0.168 0.000 2.160 82 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 82 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 82 G C 0.107 174.927 174.900 -0.133 0.000 1.022 82 G CA 0.040 45.065 45.100 -0.125 0.000 0.741 82 G HN 0.222 nan 8.290 nan 0.000 0.508 83 L N 0.133 121.248 121.223 -0.180 0.000 2.439 83 L HA 0.666 5.006 4.340 -0.000 0.000 0.261 83 L C 1.366 178.152 176.870 -0.140 0.000 1.153 83 L CA -0.394 54.344 54.840 -0.169 0.000 0.808 83 L CB 0.801 42.716 42.059 -0.240 0.000 1.126 83 L HN 0.341 nan 8.230 nan 0.000 0.460 84 A N 1.563 124.318 122.820 -0.108 0.000 2.466 84 A HA 0.202 4.522 4.320 -0.000 0.000 0.238 84 A C 1.229 178.759 177.584 -0.090 0.000 1.074 84 A CA -0.413 51.575 52.037 -0.082 0.000 0.774 84 A CB 0.457 19.423 19.000 -0.057 0.000 1.015 84 A HN 0.600 nan 8.150 nan 0.000 0.498 85 V N 2.298 122.169 119.914 -0.073 0.000 2.282 85 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 85 V C 2.504 178.561 176.094 -0.063 0.000 1.057 85 V CA 2.606 64.862 62.300 -0.072 0.000 1.032 85 V CB -0.834 30.956 31.823 -0.055 0.000 0.645 85 V HN 0.980 nan 8.190 nan 0.000 0.447 86 K N -0.567 119.806 120.400 -0.045 0.000 2.057 86 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 86 K C 2.223 178.809 176.600 -0.024 0.000 1.049 86 K CA 1.845 58.114 56.287 -0.030 0.000 0.931 86 K CB -0.458 32.031 32.500 -0.018 0.000 0.714 86 K HN 0.476 nan 8.250 nan 0.000 0.440 87 T N 1.614 116.147 114.554 -0.034 0.000 2.759 87 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 87 T C 1.843 176.529 174.700 -0.022 0.000 1.042 87 T CA 1.238 63.331 62.100 -0.013 0.000 1.140 87 T CB -0.160 68.674 68.868 -0.058 0.000 0.864 87 T HN 0.144 nan 8.240 nan 0.000 0.455 88 I N 0.754 121.252 120.570 -0.119 0.000 2.439 88 I HA -0.128 4.041 4.170 -0.000 0.000 0.251 88 I C 2.714 178.789 176.117 -0.070 0.000 1.139 88 I CA 1.049 62.241 61.300 -0.180 0.000 1.438 88 I CB -0.339 37.531 38.000 -0.217 0.000 1.085 88 I HN 0.255 nan 8.210 nan 0.000 0.427 89 Q N 0.125 119.898 119.800 -0.046 0.000 2.124 89 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 89 Q C 2.160 178.159 176.000 -0.002 0.000 0.977 89 Q CA 1.473 57.258 55.803 -0.030 0.000 0.850 89 Q CB -0.201 28.518 28.738 -0.032 0.000 0.901 89 Q HN 0.422 nan 8.270 nan 0.000 0.429 90 Q N 0.395 120.212 119.800 0.029 0.000 2.084 90 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 90 Q C 1.691 177.713 176.000 0.037 0.000 0.978 90 Q CA 1.641 57.462 55.803 0.030 0.000 0.844 90 Q CB -0.146 28.622 28.738 0.050 0.000 0.898 90 Q HN 0.513 nan 8.270 nan 0.000 0.426 91 H N -0.627 118.418 119.070 -0.043 0.000 2.270 91 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 91 H C 1.992 177.300 175.328 -0.034 0.000 1.077 91 H CA 1.533 57.579 56.048 -0.003 0.000 1.294 91 H CB -0.164 29.597 29.762 -0.002 0.000 1.371 91 H HN 0.320 nan 8.280 nan 0.000 0.491 92 L N 1.276 122.537 121.223 0.064 0.000 2.043 92 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 92 L C 2.504 179.332 176.870 -0.071 0.000 1.075 92 L CA 2.075 56.891 54.840 -0.041 0.000 0.752 92 L CB -1.199 40.824 42.059 -0.060 0.000 0.891 92 L HN 0.260 nan 8.230 nan 0.000 0.432 93 G N -1.176 107.595 108.800 -0.048 0.000 2.469 93 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.219 93 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.219 93 G C 1.405 176.258 174.900 -0.079 0.000 1.150 93 G CA 0.799 45.864 45.100 -0.059 0.000 0.763 93 G HN 0.507 nan 8.290 nan 0.000 0.561 94 Q N -0.159 119.587 119.800 -0.090 0.000 2.046 94 Q HA 0.064 4.404 4.340 -0.000 0.000 0.200 94 Q C 2.743 178.689 176.000 -0.090 0.000 0.975 94 Q CA 0.451 56.185 55.803 -0.115 0.000 0.836 94 Q CB -0.604 28.052 28.738 -0.137 0.000 0.896 94 Q HN 0.327 nan 8.270 nan 0.000 0.428 95 L N 1.696 122.854 121.223 -0.108 0.000 2.127 95 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 95 L C 1.843 178.627 176.870 -0.145 0.000 1.089 95 L CA 1.408 56.157 54.840 -0.153 0.000 0.757 95 L CB -1.302 40.534 42.059 -0.372 0.000 0.899 95 L HN 0.259 nan 8.230 nan 0.000 0.434 96 N N -0.586 118.031 118.700 -0.138 0.000 2.080 96 N HA -0.178 4.562 4.740 -0.000 0.000 0.189 96 N C 1.880 177.377 175.510 -0.021 0.000 1.036 96 N CA 1.105 54.089 53.050 -0.110 0.000 0.846 96 N CB -0.232 38.201 38.487 -0.090 0.000 1.015 96 N HN 0.276 nan 8.380 nan 0.000 0.423 97 M N 0.182 119.759 119.600 -0.038 0.000 2.065 97 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 97 M C 1.921 178.224 176.300 0.005 0.000 1.069 97 M CA 1.372 56.645 55.300 -0.045 0.000 1.110 97 M CB -0.179 32.342 32.600 -0.132 0.000 1.328 97 M HN 0.105 nan 8.290 nan 0.000 0.405 98 L N 0.322 121.569 121.223 0.039 0.000 2.021 98 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 98 L C 2.075 179.076 176.870 0.218 0.000 1.074 98 L CA 2.228 57.135 54.840 0.111 0.000 0.760 98 L CB -1.140 41.027 42.059 0.181 0.000 0.889 98 L HN 0.389 nan 8.230 nan 0.000 0.433 99 H N -1.168 117.963 119.070 0.100 0.000 2.307 99 H HA -0.031 4.524 4.556 -0.000 0.000 0.303 99 H C 2.412 177.776 175.328 0.059 0.000 1.073 99 H CA 1.776 57.887 56.048 0.105 0.000 1.338 99 H CB -0.229 29.529 29.762 -0.007 0.000 1.389 99 H HN 0.243 nan 8.280 nan 0.000 0.503 100 R N 0.626 121.221 120.500 0.158 0.000 2.083 100 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 100 R C 1.967 178.320 176.300 0.088 0.000 1.137 100 R CA 1.422 57.577 56.100 0.091 0.000 0.951 100 R CB 0.009 30.342 30.300 0.055 0.000 0.851 100 R HN 0.058 nan 8.270 nan 0.000 0.434 101 R N -0.253 120.298 120.500 0.086 0.000 2.328 101 R HA 0.041 4.380 4.340 -0.000 0.000 0.207 101 R C 1.826 178.193 176.300 0.111 0.000 1.056 101 R CA 0.999 57.155 56.100 0.093 0.000 1.016 101 R CB 0.019 30.355 30.300 0.060 0.000 0.872 101 R HN 0.116 nan 8.270 nan 0.000 0.471 102 S N -1.972 113.796 115.700 0.114 0.000 2.470 102 S HA 0.193 4.663 4.470 -0.000 0.000 0.222 102 S C 1.111 175.765 174.600 0.090 0.000 1.024 102 S CA 0.764 59.035 58.200 0.117 0.000 0.931 102 S CB 0.745 64.047 63.200 0.171 0.000 0.791 102 S HN 0.587 nan 8.310 nan 0.000 0.513 103 G N 0.700 109.547 108.800 0.079 0.000 2.163 103 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.213 103 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.213 103 G C -0.088 174.837 174.900 0.041 0.000 0.991 103 G CA -0.229 44.905 45.100 0.057 0.000 0.653 103 G HN 0.384 nan 8.290 nan 0.000 0.518 104 L N 1.527 122.778 121.223 0.046 0.000 2.358 104 L HA 0.585 4.925 4.340 -0.000 0.000 0.268 104 L C -1.506 175.393 176.870 0.048 0.000 1.032 104 L CA -2.433 52.420 54.840 0.022 0.000 0.805 104 L CB 1.358 43.395 42.059 -0.036 0.000 1.253 104 L HN -0.069 nan 8.230 nan 0.000 0.452 105 P HA 0.170 nan 4.420 nan 0.000 0.272 105 P C -1.258 176.051 177.300 0.015 0.000 1.230 105 P CA -0.433 62.676 63.100 0.015 0.000 0.788 105 P CB 0.643 32.340 31.700 -0.005 0.000 0.949 106 R N 2.154 122.638 120.500 -0.027 0.000 2.500 106 R HA 0.303 4.643 4.340 -0.000 0.000 0.277 106 R C -1.616 174.589 176.300 -0.159 0.000 1.026 106 R CA -1.608 54.431 56.100 -0.102 0.000 1.058 106 R CB -0.558 29.696 30.300 -0.078 0.000 1.078 106 R HN 0.282 nan 8.270 nan 0.000 0.509 107 P HA -0.147 nan 4.420 nan 0.000 0.217 107 P C 0.503 177.722 177.300 -0.135 0.000 1.148 107 P CA 1.387 64.351 63.100 -0.227 0.000 0.828 107 P CB 0.261 31.769 31.700 -0.320 0.000 0.783 108 S N -0.949 114.677 115.700 -0.123 0.000 2.555 108 S HA -0.083 4.386 4.470 -0.000 0.000 0.230 108 S C 1.061 175.625 174.600 -0.059 0.000 0.978 108 S CA 0.854 59.005 58.200 -0.081 0.000 0.934 108 S CB -0.787 62.369 63.200 -0.073 0.000 0.766 108 S HN 0.211 nan 8.310 nan 0.000 0.533 109 D N 1.175 121.538 120.400 -0.060 0.000 2.349 109 D HA 0.143 4.783 4.640 -0.000 0.000 0.224 109 D C 0.051 176.330 176.300 -0.035 0.000 1.029 109 D CA 0.335 54.311 54.000 -0.041 0.000 0.879 109 D CB 0.254 41.033 40.800 -0.035 0.000 0.906 109 D HN 0.151 nan 8.370 nan 0.000 0.528 110 S N -0.028 115.648 115.700 -0.041 0.000 2.475 110 S HA 0.193 4.663 4.470 -0.000 0.000 0.298 110 S C 0.985 175.570 174.600 -0.025 0.000 1.119 110 S CA -0.724 57.458 58.200 -0.030 0.000 1.085 110 S CB 1.932 65.114 63.200 -0.030 0.000 1.028 110 S HN -0.035 nan 8.310 nan 0.000 0.489 111 N N 2.432 121.123 118.700 -0.016 0.000 2.094 111 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 111 N C 1.912 177.415 175.510 -0.012 0.000 1.023 111 N CA 1.654 54.696 53.050 -0.013 0.000 0.857 111 N CB -0.273 38.209 38.487 -0.008 0.000 1.013 111 N HN 0.718 nan 8.380 nan 0.000 0.426 112 A N 0.213 123.029 122.820 -0.007 0.000 1.859 112 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 112 A C 2.352 179.932 177.584 -0.007 0.000 1.209 112 A CA 2.128 54.165 52.037 0.001 0.000 0.639 112 A CB -1.141 17.866 19.000 0.012 0.000 0.835 112 A HN 0.126 nan 8.150 nan 0.000 0.450 113 V N -0.486 119.417 119.914 -0.018 0.000 2.427 113 V HA -0.183 3.936 4.120 -0.000 0.000 0.248 113 V C 2.764 178.835 176.094 -0.039 0.000 1.051 113 V CA 2.193 64.473 62.300 -0.033 0.000 1.048 113 V CB -0.884 30.904 31.823 -0.058 0.000 0.666 113 V HN 0.689 nan 8.190 nan 0.000 0.456 114 S N 0.090 115.769 115.700 -0.036 0.000 2.351 114 S HA -0.187 4.283 4.470 -0.000 0.000 0.220 114 S C 1.939 176.521 174.600 -0.030 0.000 1.035 114 S CA 2.002 60.181 58.200 -0.035 0.000 1.031 114 S CB -0.340 62.843 63.200 -0.029 0.000 0.928 114 S HN 0.513 nan 8.310 nan 0.000 0.433 115 L N 0.786 121.995 121.223 -0.023 0.000 2.093 115 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 115 L C 2.566 179.422 176.870 -0.023 0.000 1.085 115 L CA 0.922 55.750 54.840 -0.020 0.000 0.755 115 L CB -0.598 41.453 42.059 -0.014 0.000 0.904 115 L HN 0.277 nan 8.230 nan 0.000 0.435 116 V N -0.115 119.785 119.914 -0.023 0.000 2.594 116 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 116 V C 2.396 178.466 176.094 -0.040 0.000 1.069 116 V CA 1.692 63.977 62.300 -0.026 0.000 1.082 116 V CB 0.087 31.898 31.823 -0.020 0.000 0.680 116 V HN 0.434 nan 8.190 nan 0.000 0.469 117 M N -0.027 119.546 119.600 -0.045 0.000 2.254 117 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 117 M C 2.064 178.335 176.300 -0.048 0.000 1.066 117 M CA 1.716 56.983 55.300 -0.054 0.000 1.123 117 M CB -0.488 32.079 32.600 -0.055 0.000 1.388 117 M HN 0.216 nan 8.290 nan 0.000 0.425 118 R N -1.071 119.406 120.500 -0.038 0.000 2.090 118 R HA -0.033 4.307 4.340 -0.000 0.000 0.228 118 R C 2.419 178.699 176.300 -0.033 0.000 1.110 118 R CA 1.311 57.391 56.100 -0.034 0.000 0.973 118 R CB -0.451 29.832 30.300 -0.028 0.000 0.869 118 R HN 0.399 nan 8.270 nan 0.000 0.440 119 R N 1.368 121.848 120.500 -0.032 0.000 2.070 119 R HA -0.099 4.241 4.340 -0.000 0.000 0.233 119 R C 2.202 178.479 176.300 -0.037 0.000 1.137 119 R CA 1.464 57.546 56.100 -0.030 0.000 0.945 119 R CB -0.266 30.019 30.300 -0.025 0.000 0.845 119 R HN 0.143 nan 8.270 nan 0.000 0.430 120 I N 0.765 121.307 120.570 -0.047 0.000 2.151 120 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 120 I C 2.901 178.984 176.117 -0.057 0.000 1.080 120 I CA 1.346 62.610 61.300 -0.060 0.000 1.339 120 I CB -0.521 37.430 38.000 -0.082 0.000 1.039 120 I HN 0.323 nan 8.210 nan 0.000 0.409 121 R N 1.436 121.904 120.500 -0.053 0.000 2.075 121 R HA -0.185 4.155 4.340 -0.000 0.000 0.230 121 R C 2.299 178.576 176.300 -0.039 0.000 1.140 121 R CA 1.595 57.667 56.100 -0.047 0.000 0.928 121 R CB -0.302 29.972 30.300 -0.043 0.000 0.834 121 R HN 0.179 nan 8.270 nan 0.000 0.429 122 K N 1.071 121.451 120.400 -0.034 0.000 2.052 122 K HA -0.210 4.109 4.320 -0.000 0.000 0.215 122 K C 2.058 178.641 176.600 -0.028 0.000 1.053 122 K CA 1.998 58.268 56.287 -0.029 0.000 0.934 122 K CB -0.401 32.084 32.500 -0.025 0.000 0.717 122 K HN 0.433 nan 8.250 nan 0.000 0.450 123 E N 0.380 120.562 120.200 -0.031 0.000 2.007 123 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 123 E C 1.911 178.491 176.600 -0.032 0.000 0.999 123 E CA 1.338 57.721 56.400 -0.029 0.000 0.811 123 E CB -0.261 29.420 29.700 -0.031 0.000 0.762 123 E HN 0.284 nan 8.360 nan 0.000 0.450 124 N N 0.489 119.165 118.700 -0.040 0.000 2.132 124 N HA -0.165 4.574 4.740 -0.000 0.000 0.191 124 N C 1.826 177.315 175.510 -0.034 0.000 1.015 124 N CA 0.962 53.987 53.050 -0.042 0.000 0.864 124 N CB -0.479 37.977 38.487 -0.053 0.000 1.006 124 N HN -0.015 nan 8.380 nan 0.000 0.430 125 V N 1.240 121.135 119.914 -0.032 0.000 2.295 125 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 125 V C 1.680 177.760 176.094 -0.023 0.000 1.049 125 V CA 1.739 64.023 62.300 -0.027 0.000 1.024 125 V CB -0.452 31.355 31.823 -0.026 0.000 0.648 125 V HN 0.297 nan 8.190 nan 0.000 0.447 126 D N 0.557 120.943 120.400 -0.022 0.000 2.117 126 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 126 D C 2.162 178.451 176.300 -0.018 0.000 0.982 126 D CA 1.588 55.577 54.000 -0.019 0.000 0.828 126 D CB -0.285 40.505 40.800 -0.018 0.000 0.967 126 D HN 0.444 nan 8.370 nan 0.000 0.464 127 A N 0.088 122.895 122.820 -0.021 0.000 2.234 127 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 127 A C 1.795 179.367 177.584 -0.020 0.000 1.167 127 A CA 1.770 53.795 52.037 -0.021 0.000 0.698 127 A CB -0.440 18.545 19.000 -0.025 0.000 0.779 127 A HN 0.359 nan 8.150 nan 0.000 0.475 128 G N -1.386 107.403 108.800 -0.019 0.000 2.163 128 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.213 128 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.213 128 G C -0.073 174.816 174.900 -0.017 0.000 0.991 128 G CA 0.237 45.328 45.100 -0.016 0.000 0.653 128 G HN 0.737 nan 8.290 nan 0.000 0.518 129 E N 0.875 121.062 120.200 -0.021 0.000 2.289 129 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 129 E C 0.055 176.645 176.600 -0.017 0.000 1.032 129 E CA -0.506 55.881 56.400 -0.022 0.000 0.854 129 E CB 0.402 30.083 29.700 -0.032 0.000 1.046 129 E HN 0.186 nan 8.360 nan 0.000 0.409 130 R N 1.971 122.466 120.500 -0.009 0.000 2.744 130 R HA 0.432 4.772 4.340 -0.000 0.000 0.279 130 R C -1.002 175.303 176.300 0.008 0.000 0.977 130 R CA -0.895 55.203 56.100 -0.003 0.000 0.906 130 R CB 1.841 32.141 30.300 0.000 0.000 1.197 130 R HN 0.572 nan 8.270 nan 0.000 0.463 131 A N 3.074 125.899 122.820 0.008 0.000 2.454 131 A HA 0.289 4.609 4.320 -0.000 0.000 0.260 131 A C 0.153 177.765 177.584 0.047 0.000 1.106 131 A CA -0.005 52.046 52.037 0.024 0.000 0.780 131 A CB 0.233 19.240 19.000 0.011 0.000 1.044 131 A HN 0.554 nan 8.150 nan 0.000 0.498 132 K N 0.859 121.317 120.400 0.096 0.000 2.399 132 K HA 0.589 4.909 4.320 -0.000 0.000 0.247 132 K C -0.249 176.394 176.600 0.070 0.000 1.036 132 K CA -0.595 55.772 56.287 0.132 0.000 0.977 132 K CB 0.667 33.337 32.500 0.284 0.000 1.272 132 K HN 0.906 nan 8.250 nan 0.000 0.501 133 Q N -1.208 118.489 119.800 -0.172 0.000 2.479 133 Q HA 0.498 4.838 4.340 -0.000 0.000 0.276 133 Q C -1.543 173.806 176.000 -1.086 0.000 0.989 133 Q CA -1.055 54.470 55.803 -0.465 0.000 0.864 133 Q CB 1.252 29.929 28.738 -0.101 0.000 1.444 133 Q HN 0.624 nan 8.270 nan 0.000 0.388 134 A N 1.554 123.674 122.820 -1.166 0.000 2.613 134 A HA 0.171 4.490 4.320 -0.000 0.000 0.230 134 A C -0.111 177.218 177.584 -0.423 0.000 1.051 134 A CA -0.078 51.437 52.037 -0.870 0.000 0.754 134 A CB -0.036 18.740 19.000 -0.373 0.000 0.979 134 A HN 0.693 nan 8.150 nan 0.000 0.510 135 L N 2.710 123.828 121.223 -0.175 0.000 2.418 135 L HA 0.491 4.831 4.340 -0.000 0.000 0.274 135 L C 0.855 177.816 176.870 0.153 0.000 1.135 135 L CA 0.582 55.436 54.840 0.023 0.000 0.870 135 L CB 0.155 42.267 42.059 0.089 0.000 1.154 135 L HN 0.925 nan 8.230 nan 0.000 0.462 136 A N 5.032 127.914 122.820 0.102 0.000 2.520 136 A HA 0.162 4.482 4.320 -0.000 0.000 0.235 136 A C -0.478 177.260 177.584 0.256 0.000 1.065 136 A CA 0.187 52.289 52.037 0.108 0.000 0.764 136 A CB -0.289 18.748 19.000 0.061 0.000 1.002 136 A HN 0.754 nan 8.150 nan 0.000 0.502 137 F N 1.927 121.812 119.950 -0.108 0.000 2.564 137 F HA 0.385 4.912 4.527 -0.000 0.000 0.368 137 F C 0.071 175.793 175.800 -0.130 0.000 1.127 137 F CA -0.384 57.400 58.000 -0.359 0.000 1.170 137 F CB 0.677 39.286 39.000 -0.652 0.000 1.397 137 F HN 0.760 nan 8.300 nan 0.000 0.493 138 E N 2.044 122.073 120.200 -0.286 0.000 2.330 138 E HA 0.260 4.610 4.350 -0.000 0.000 0.256 138 E C 0.789 177.086 176.600 -0.505 0.000 1.146 138 E CA -0.836 55.455 56.400 -0.183 0.000 0.945 138 E CB 0.785 30.465 29.700 -0.033 0.000 1.182 138 E HN 0.448 nan 8.360 nan 0.000 0.480 139 R N 0.416 120.713 120.500 -0.337 0.000 2.117 139 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 139 R C 1.936 178.076 176.300 -0.267 0.000 1.143 139 R CA 2.286 58.155 56.100 -0.385 0.000 0.968 139 R CB -1.057 29.217 30.300 -0.042 0.000 0.863 139 R HN 0.557 nan 8.270 nan 0.000 0.444 140 T N 0.563 115.005 114.554 -0.188 0.000 2.720 140 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 140 T C 0.914 175.518 174.700 -0.159 0.000 1.037 140 T CA 1.836 63.862 62.100 -0.122 0.000 1.144 140 T CB -0.242 68.595 68.868 -0.051 0.000 0.864 140 T HN 0.426 nan 8.240 nan 0.000 0.444 141 D N -0.160 120.066 120.400 -0.290 0.000 2.162 141 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 141 D C 1.821 177.858 176.300 -0.437 0.000 0.964 141 D CA 0.572 54.394 54.000 -0.296 0.000 0.847 141 D CB -0.344 40.201 40.800 -0.424 0.000 0.988 141 D HN 0.357 nan 8.370 nan 0.000 0.480 142 F N 2.736 122.145 119.950 -0.902 0.000 2.126 142 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 142 F C 1.709 177.368 175.800 -0.235 0.000 1.096 142 F CA 1.354 59.037 58.000 -0.528 0.000 1.255 142 F CB -0.186 38.427 39.000 -0.644 0.000 0.997 142 F HN -0.241 nan 8.300 nan 0.000 0.479 143 D N -0.155 120.032 120.400 -0.355 0.000 2.144 143 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 143 D C 2.213 178.369 176.300 -0.241 0.000 0.984 143 D CA 1.293 55.103 54.000 -0.316 0.000 0.834 143 D CB -0.383 40.319 40.800 -0.162 0.000 0.955 143 D HN 0.524 nan 8.370 nan 0.000 0.465 144 Q N 0.307 120.008 119.800 -0.164 0.000 1.969 144 Q HA -0.085 4.255 4.340 -0.000 0.000 0.198 144 Q C 2.154 178.109 176.000 -0.076 0.000 0.978 144 Q CA 0.920 56.670 55.803 -0.087 0.000 0.830 144 Q CB -0.152 28.574 28.738 -0.020 0.000 0.896 144 Q HN -0.000 nan 8.270 nan 0.000 0.431 145 V N 1.582 121.482 119.914 -0.023 0.000 2.527 145 V HA -0.318 3.802 4.120 -0.000 0.000 0.255 145 V C 2.551 178.603 176.094 -0.069 0.000 1.081 145 V CA 2.351 64.677 62.300 0.044 0.000 1.092 145 V CB -0.657 31.295 31.823 0.215 0.000 0.673 145 V HN 0.390 nan 8.190 nan 0.000 0.470 146 R N 0.363 120.719 120.500 -0.241 0.000 2.052 146 R HA -0.114 4.226 4.340 -0.000 0.000 0.226 146 R C 2.650 178.852 176.300 -0.163 0.000 1.145 146 R CA 1.650 57.578 56.100 -0.287 0.000 0.952 146 R CB -0.515 29.432 30.300 -0.589 0.000 0.847 146 R HN 0.599 nan 8.270 nan 0.000 0.431 147 S N 0.868 116.474 115.700 -0.157 0.000 2.420 147 S HA -0.201 4.268 4.470 -0.000 0.000 0.237 147 S C 1.973 176.536 174.600 -0.063 0.000 1.023 147 S CA 1.426 59.568 58.200 -0.096 0.000 0.991 147 S CB -0.515 62.633 63.200 -0.087 0.000 0.792 147 S HN 0.504 nan 8.310 nan 0.000 0.488 148 L N -0.921 120.267 121.223 -0.058 0.000 2.270 148 L HA 0.286 4.626 4.340 -0.000 0.000 0.210 148 L C 2.290 179.149 176.870 -0.018 0.000 1.104 148 L CA 1.031 55.851 54.840 -0.033 0.000 0.804 148 L CB -0.088 41.956 42.059 -0.024 0.000 0.937 148 L HN 0.356 nan 8.230 nan 0.000 0.450 149 M N -1.788 117.801 119.600 -0.018 0.000 2.379 149 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 149 M C 1.632 177.932 176.300 0.001 0.000 1.095 149 M CA 0.170 55.470 55.300 0.000 0.000 1.075 149 M CB 0.447 33.056 32.600 0.014 0.000 1.443 149 M HN 0.128 nan 8.290 nan 0.000 0.519 150 E N 1.461 121.650 120.200 -0.019 0.000 2.253 150 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 150 E C 1.198 177.802 176.600 0.007 0.000 1.014 150 E CA 1.243 57.635 56.400 -0.013 0.000 0.823 150 E CB 0.173 29.850 29.700 -0.038 0.000 0.736 150 E HN 0.491 nan 8.360 nan 0.000 0.478 151 N N -0.146 118.557 118.700 0.005 0.000 2.356 151 N HA -0.035 4.705 4.740 -0.000 0.000 0.178 151 N C 0.486 176.009 175.510 0.021 0.000 1.075 151 N CA 0.115 53.172 53.050 0.012 0.000 0.889 151 N CB 0.360 38.849 38.487 0.004 0.000 0.999 151 N HN -0.049 nan 8.380 nan 0.000 0.464 152 S N 0.884 116.598 115.700 0.024 0.000 2.559 152 S HA -0.056 4.414 4.470 -0.000 0.000 0.282 152 S C 0.470 175.097 174.600 0.044 0.000 1.336 152 S CA 0.286 58.506 58.200 0.032 0.000 1.037 152 S CB 0.599 63.820 63.200 0.034 0.000 0.853 152 S HN 0.121 nan 8.310 nan 0.000 0.523 153 D N 1.883 122.310 120.400 0.045 0.000 2.469 153 D HA 0.142 4.782 4.640 -0.000 0.000 0.215 153 D C -0.076 176.263 176.300 0.066 0.000 1.154 153 D CA -0.037 53.995 54.000 0.053 0.000 0.832 153 D CB 0.290 41.114 40.800 0.040 0.000 1.008 153 D HN 0.490 nan 8.370 nan 0.000 0.506 154 R N 0.459 120.998 120.500 0.065 0.000 2.401 154 R HA 0.154 4.494 4.340 -0.000 0.000 0.299 154 R C 1.077 177.443 176.300 0.111 0.000 1.064 154 R CA -0.362 55.782 56.100 0.074 0.000 1.000 154 R CB 1.181 31.515 30.300 0.057 0.000 0.973 154 R HN 0.001 nan 8.270 nan 0.000 0.438 155 C N 2.281 121.664 119.300 0.139 0.000 2.385 155 C HA -0.219 4.241 4.460 -0.000 0.000 0.275 155 C C 2.791 177.911 174.990 0.216 0.000 1.207 155 C CA 1.436 60.596 59.018 0.236 0.000 1.760 155 C CB -0.684 27.202 27.740 0.243 0.000 2.051 155 C HN 0.917 nan 8.230 nan 0.000 0.467 156 Q N 0.649 120.523 119.800 0.125 0.000 2.045 156 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 156 Q C 1.476 177.488 176.000 0.020 0.000 0.991 156 Q CA 2.750 58.584 55.803 0.052 0.000 0.851 156 Q CB -0.323 28.435 28.738 0.034 0.000 0.911 156 Q HN 0.677 nan 8.270 nan 0.000 0.418 157 D N 0.072 120.499 120.400 0.045 0.000 2.104 157 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 157 D C 1.829 178.159 176.300 0.050 0.000 0.994 157 D CA 1.732 55.754 54.000 0.037 0.000 0.830 157 D CB -0.080 40.747 40.800 0.045 0.000 0.959 157 D HN 0.343 nan 8.370 nan 0.000 0.452 158 I N 0.304 120.939 120.570 0.108 0.000 2.208 158 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 158 I C 2.533 178.726 176.117 0.128 0.000 1.097 158 I CA 0.949 62.351 61.300 0.170 0.000 1.363 158 I CB -0.242 37.923 38.000 0.277 0.000 1.051 158 I HN 0.006 nan 8.210 nan 0.000 0.413 159 R N 1.307 121.791 120.500 -0.027 0.000 2.070 159 R HA -0.194 4.146 4.340 -0.000 0.000 0.233 159 R C 2.044 178.157 176.300 -0.312 0.000 1.137 159 R CA 2.227 57.969 56.100 -0.595 0.000 0.945 159 R CB -0.265 29.424 30.300 -1.018 0.000 0.845 159 R HN 0.299 nan 8.270 nan 0.000 0.430 160 N N 0.785 119.357 118.700 -0.213 0.000 2.205 160 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 160 N C 1.463 176.942 175.510 -0.053 0.000 1.015 160 N CA 0.905 53.857 53.050 -0.162 0.000 0.862 160 N CB -0.222 38.186 38.487 -0.132 0.000 0.986 160 N HN 0.172 nan 8.380 nan 0.000 0.429 161 L N 0.401 121.629 121.223 0.008 0.000 2.072 161 L HA 0.126 4.465 4.340 -0.000 0.000 0.205 161 L C 1.966 178.914 176.870 0.131 0.000 1.079 161 L CA 1.253 56.141 54.840 0.080 0.000 0.752 161 L CB -0.957 41.152 42.059 0.084 0.000 0.906 161 L HN 0.132 nan 8.230 nan 0.000 0.436 162 A N -0.851 122.047 122.820 0.131 0.000 1.902 162 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 162 A C 2.272 179.963 177.584 0.178 0.000 1.181 162 A CA 1.864 54.026 52.037 0.208 0.000 0.623 162 A CB -1.164 18.003 19.000 0.278 0.000 0.818 162 A HN 0.542 nan 8.150 nan 0.000 0.443 163 F N 0.604 120.458 119.950 -0.160 0.000 2.102 163 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 163 F C 1.896 177.481 175.800 -0.357 0.000 1.105 163 F CA 1.742 59.436 58.000 -0.510 0.000 1.239 163 F CB -0.370 38.050 39.000 -0.968 0.000 0.991 163 F HN 0.136 nan 8.300 nan 0.000 0.474 164 L N 0.126 121.115 121.223 -0.390 0.000 2.079 164 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 164 L C 2.790 179.455 176.870 -0.342 0.000 1.081 164 L CA 1.402 55.931 54.840 -0.518 0.000 0.752 164 L CB -1.592 40.332 42.059 -0.225 0.000 0.896 164 L HN 0.404 nan 8.230 nan 0.000 0.433 165 G N 0.156 108.898 108.800 -0.096 0.000 2.421 165 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 165 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 165 G C 1.579 176.340 174.900 -0.232 0.000 1.171 165 G CA 0.710 45.700 45.100 -0.184 0.000 0.775 165 G HN 0.280 nan 8.290 nan 0.000 0.543 166 I N 1.283 121.746 120.570 -0.177 0.000 2.252 166 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 166 I C 3.299 179.248 176.117 -0.280 0.000 1.102 166 I CA 0.854 62.059 61.300 -0.159 0.000 1.385 166 I CB -0.187 37.791 38.000 -0.036 0.000 1.064 166 I HN 0.251 nan 8.210 nan 0.000 0.414 167 A N 0.202 122.729 122.820 -0.488 0.000 1.908 167 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 167 A C 2.279 179.713 177.584 -0.249 0.000 1.181 167 A CA 1.886 53.646 52.037 -0.462 0.000 0.627 167 A CB -0.978 17.598 19.000 -0.707 0.000 0.818 167 A HN 0.553 nan 8.150 nan 0.000 0.445 168 Y N 0.446 120.538 120.300 -0.347 0.000 2.243 168 Y HA -0.085 4.464 4.550 -0.000 0.000 0.293 168 Y C 2.196 177.950 175.900 -0.244 0.000 1.124 168 Y CA 1.630 59.581 58.100 -0.250 0.000 1.159 168 Y CB -0.520 37.758 38.460 -0.303 0.000 1.008 168 Y HN 0.478 nan 8.280 nan 0.000 0.527 169 N N -1.024 117.486 118.700 -0.317 0.000 2.084 169 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 169 N C 1.621 176.969 175.510 -0.270 0.000 1.030 169 N CA 2.041 54.911 53.050 -0.299 0.000 0.849 169 N CB -0.127 38.269 38.487 -0.150 0.000 1.012 169 N HN 0.524 nan 8.380 nan 0.000 0.423 170 T N -2.004 112.416 114.554 -0.224 0.000 3.044 170 T HA 0.121 4.471 4.350 -0.000 0.000 0.255 170 T C 1.176 175.739 174.700 -0.227 0.000 1.073 170 T CA 0.396 62.380 62.100 -0.192 0.000 1.125 170 T CB 0.103 68.885 68.868 -0.144 0.000 0.908 170 T HN 0.212 nan 8.240 nan 0.000 0.480 171 L N -0.810 120.259 121.223 -0.256 0.000 4.937 171 L HA -0.118 4.222 4.340 -0.000 0.000 0.422 171 L C 0.328 177.037 176.870 -0.269 0.000 1.059 171 L CA 0.286 54.967 54.840 -0.266 0.000 1.111 171 L CB -2.178 39.712 42.059 -0.281 0.000 2.033 171 L HN 0.417 nan 8.230 nan 0.000 0.708 172 L N 0.265 121.357 121.223 -0.219 0.000 2.506 172 L HA 0.078 4.418 4.340 -0.000 0.000 0.281 172 L C 1.308 178.076 176.870 -0.170 0.000 1.228 172 L CA 0.149 54.884 54.840 -0.175 0.000 0.850 172 L CB 0.145 42.139 42.059 -0.108 0.000 1.110 172 L HN 0.134 nan 8.230 nan 0.000 0.496 173 R N 2.372 122.794 120.500 -0.129 0.000 2.539 173 R HA 0.154 4.494 4.340 -0.000 0.000 0.275 173 R C 1.468 177.781 176.300 0.022 0.000 1.077 173 R CA -0.402 55.647 56.100 -0.084 0.000 1.097 173 R CB 0.707 31.011 30.300 0.006 0.000 1.018 173 R HN 0.666 nan 8.270 nan 0.000 0.483 174 I N -0.196 120.429 120.570 0.093 0.000 2.185 174 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 174 I C 2.046 178.237 176.117 0.123 0.000 1.088 174 I CA 1.957 63.360 61.300 0.171 0.000 1.347 174 I CB -0.711 37.412 38.000 0.205 0.000 1.041 174 I HN 0.648 nan 8.210 nan 0.000 0.415 175 A N 1.173 124.051 122.820 0.097 0.000 1.917 175 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 175 A C 2.188 179.820 177.584 0.081 0.000 1.182 175 A CA 2.349 54.438 52.037 0.087 0.000 0.633 175 A CB -0.812 18.247 19.000 0.098 0.000 0.819 175 A HN 0.663 nan 8.150 nan 0.000 0.448 176 E N -0.340 119.902 120.200 0.069 0.000 2.028 176 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 176 E C 1.905 178.562 176.600 0.095 0.000 0.988 176 E CA 1.278 57.713 56.400 0.059 0.000 0.799 176 E CB -0.287 29.421 29.700 0.015 0.000 0.755 176 E HN 0.682 nan 8.360 nan 0.000 0.447 177 I N 1.102 121.741 120.570 0.116 0.000 2.208 177 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 177 I C 2.385 178.655 176.117 0.255 0.000 1.097 177 I CA 0.979 62.399 61.300 0.200 0.000 1.363 177 I CB -0.339 37.803 38.000 0.237 0.000 1.051 177 I HN 0.110 nan 8.210 nan 0.000 0.413 178 A N 0.304 123.224 122.820 0.167 0.000 2.125 178 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 178 A C 2.293 179.894 177.584 0.028 0.000 1.156 178 A CA 1.265 53.355 52.037 0.089 0.000 0.671 178 A CB -0.487 18.513 19.000 -0.001 0.000 0.794 178 A HN 0.371 nan 8.150 nan 0.000 0.459 179 R N -0.793 119.776 120.500 0.115 0.000 2.312 179 R HA 0.267 4.607 4.340 -0.000 0.000 0.205 179 R C -0.266 176.245 176.300 0.352 0.000 0.904 179 R CA -0.203 56.017 56.100 0.201 0.000 1.052 179 R CB 0.033 30.431 30.300 0.163 0.000 1.014 179 R HN 0.468 nan 8.270 nan 0.000 0.503 180 I N 3.003 123.744 120.570 0.285 0.000 2.662 180 I HA -0.072 4.097 4.170 -0.000 0.000 0.285 180 I C 0.279 176.551 176.117 0.258 0.000 1.161 180 I CA 0.720 62.161 61.300 0.235 0.000 1.415 180 I CB 0.160 38.273 38.000 0.190 0.000 1.385 180 I HN -0.053 nan 8.210 nan 0.000 0.552 181 R N 4.537 125.124 120.500 0.146 0.000 2.536 181 R HA 0.319 4.659 4.340 -0.000 0.000 0.279 181 R C 0.975 177.282 176.300 0.011 0.000 1.001 181 R CA -0.893 55.216 56.100 0.016 0.000 1.027 181 R CB 1.464 31.694 30.300 -0.118 0.000 1.096 181 R HN 0.393 nan 8.270 nan 0.000 0.502 182 V N 2.371 122.272 119.914 -0.022 0.000 2.546 182 V HA -0.306 3.814 4.120 -0.000 0.000 0.254 182 V C 2.199 178.280 176.094 -0.022 0.000 1.076 182 V CA 2.241 64.526 62.300 -0.025 0.000 1.087 182 V CB -0.818 30.976 31.823 -0.048 0.000 0.674 182 V HN 0.778 nan 8.190 nan 0.000 0.470 183 K N -0.047 120.335 120.400 -0.030 0.000 2.365 183 K HA -0.121 4.199 4.320 -0.000 0.000 0.199 183 K C 1.102 177.698 176.600 -0.006 0.000 1.045 183 K CA 1.603 57.874 56.287 -0.027 0.000 0.962 183 K CB -0.210 32.266 32.500 -0.040 0.000 0.759 183 K HN 0.361 nan 8.250 nan 0.000 0.469 184 D N 0.997 121.411 120.400 0.024 0.000 2.336 184 D HA 0.092 4.732 4.640 -0.000 0.000 0.229 184 D C 0.173 176.514 176.300 0.068 0.000 1.061 184 D CA 0.422 54.464 54.000 0.070 0.000 0.875 184 D CB 0.134 41.008 40.800 0.124 0.000 0.904 184 D HN 0.326 nan 8.370 nan 0.000 0.525 185 I N 0.946 121.536 120.570 0.033 0.000 2.377 185 I HA 0.134 4.304 4.170 -0.000 0.000 0.293 185 I C 0.620 176.746 176.117 0.016 0.000 0.987 185 I CA -0.331 60.986 61.300 0.029 0.000 1.185 185 I CB 1.599 39.610 38.000 0.018 0.000 1.341 185 I HN -0.156 nan 8.210 nan 0.000 0.455 186 S N 6.323 122.035 115.700 0.020 0.000 2.911 186 S HA 0.726 5.196 4.470 -0.000 0.000 0.319 186 S C -0.612 173.996 174.600 0.013 0.000 1.154 186 S CA -1.067 57.139 58.200 0.010 0.000 0.857 186 S CB 2.433 65.637 63.200 0.007 0.000 1.279 186 S HN 0.580 nan 8.310 nan 0.000 0.593 187 R N 0.195 120.701 120.500 0.010 0.000 2.771 187 R HA 0.607 4.947 4.340 -0.000 0.000 0.274 187 R C -0.794 175.512 176.300 0.010 0.000 0.987 187 R CA -0.546 55.560 56.100 0.011 0.000 0.908 187 R CB 2.189 32.495 30.300 0.010 0.000 1.213 187 R HN 0.943 nan 8.270 nan 0.000 0.468 188 T N -2.081 112.480 114.554 0.012 0.000 2.849 188 T HA 0.094 4.444 4.350 -0.000 0.000 0.284 188 T C 0.749 175.454 174.700 0.009 0.000 1.004 188 T CA -0.726 61.380 62.100 0.010 0.000 1.021 188 T CB 0.798 69.672 68.868 0.011 0.000 1.013 188 T HN 0.399 nan 8.240 nan 0.000 0.527 189 D N 1.398 121.802 120.400 0.007 0.000 2.265 189 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 189 D C 2.112 178.416 176.300 0.008 0.000 0.977 189 D CA 1.383 55.387 54.000 0.006 0.000 0.871 189 D CB -0.516 40.287 40.800 0.005 0.000 0.925 189 D HN 0.858 nan 8.370 nan 0.000 0.485 190 G N -0.538 108.268 108.800 0.009 0.000 2.551 190 G HA2 0.158 4.118 3.960 -0.000 0.000 0.216 190 G HA3 0.158 4.118 3.960 -0.000 0.000 0.216 190 G C 1.249 176.157 174.900 0.013 0.000 1.137 190 G CA 0.780 45.887 45.100 0.011 0.000 0.798 190 G HN 0.453 nan 8.290 nan 0.000 0.536 191 G N -0.808 108.000 108.800 0.013 0.000 2.229 191 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.189 191 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.189 191 G C 0.463 175.375 174.900 0.020 0.000 1.000 191 G CA -0.268 44.841 45.100 0.016 0.000 0.663 191 G HN 0.545 nan 8.290 nan 0.000 0.493 192 R N 0.355 120.867 120.500 0.020 0.000 2.490 192 R HA 0.596 4.936 4.340 -0.000 0.000 0.280 192 R C 0.904 177.217 176.300 0.022 0.000 1.077 192 R CA -0.232 55.882 56.100 0.024 0.000 1.065 192 R CB 0.571 30.884 30.300 0.021 0.000 1.003 192 R HN 0.300 nan 8.270 nan 0.000 0.470 193 M N 2.606 122.222 119.600 0.027 0.000 2.240 193 M HA 0.171 4.651 4.480 -0.000 0.000 0.333 193 M C -0.460 175.854 176.300 0.024 0.000 1.110 193 M CA 0.470 55.787 55.300 0.027 0.000 1.173 193 M CB 0.575 33.196 32.600 0.035 0.000 1.458 193 M HN 0.315 nan 8.290 nan 0.000 0.458 194 L N 4.269 125.508 121.223 0.026 0.000 2.404 194 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 194 L C -1.088 175.808 176.870 0.043 0.000 0.980 194 L CA -0.425 54.433 54.840 0.029 0.000 0.836 194 L CB 1.660 43.738 42.059 0.031 0.000 1.238 194 L HN 0.628 nan 8.230 nan 0.000 0.408 195 I N 2.728 123.323 120.570 0.041 0.000 2.336 195 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 195 I C 0.089 176.248 176.117 0.070 0.000 0.991 195 I CA -0.544 60.790 61.300 0.057 0.000 1.227 195 I CB 1.263 39.288 38.000 0.043 0.000 1.366 195 I HN 0.557 nan 8.210 nan 0.000 0.466 196 H N 7.428 126.504 119.070 0.010 0.000 2.580 196 H HA 0.373 4.929 4.556 -0.000 0.000 0.322 196 H C -1.117 174.220 175.328 0.015 0.000 1.082 196 H CA -0.426 55.627 56.048 0.008 0.000 1.383 196 H CB 1.171 30.937 29.762 0.006 0.000 1.450 196 H HN 0.338 nan 8.280 nan 0.000 0.505 197 I N 5.066 125.325 120.570 -0.520 0.000 2.389 197 I HA 0.122 4.292 4.170 -0.000 0.000 0.288 197 I C 1.318 177.161 176.117 -0.457 0.000 0.999 197 I CA -0.294 60.807 61.300 -0.331 0.000 1.129 197 I CB 1.132 39.022 38.000 -0.183 0.000 1.288 197 I HN 0.825 nan 8.210 nan 0.000 0.444 198 G N 6.473 115.144 108.800 -0.214 0.000 2.471 198 G HA2 0.012 3.972 3.960 -0.000 0.000 0.211 198 G HA3 0.012 3.972 3.960 -0.000 0.000 0.211 198 G C 0.757 175.628 174.900 -0.049 0.000 1.194 198 G CA 0.065 45.109 45.100 -0.093 0.000 0.816 198 G HN 0.490 nan 8.290 nan 0.000 0.545 199 R N 0.398 120.887 120.500 -0.018 0.000 2.637 199 R HA 0.560 4.900 4.340 -0.000 0.000 0.291 199 R C -0.781 175.516 176.300 -0.005 0.000 0.963 199 R CA -0.122 55.977 56.100 -0.002 0.000 0.901 199 R CB 1.665 31.981 30.300 0.026 0.000 1.160 199 R HN 0.343 nan 8.270 nan 0.000 0.457 200 T N -0.998 113.552 114.554 -0.006 0.000 2.804 200 T HA 0.210 4.560 4.350 -0.000 0.000 0.290 200 T C 0.762 175.471 174.700 0.014 0.000 1.099 200 T CA -0.987 61.108 62.100 -0.009 0.000 1.011 200 T CB 1.442 70.280 68.868 -0.049 0.000 1.291 200 T HN 0.625 nan 8.240 nan 0.000 0.523 201 K N 0.205 120.617 120.400 0.020 0.000 2.160 201 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 201 K C 1.186 177.809 176.600 0.037 0.000 1.047 201 K CA 2.025 58.337 56.287 0.042 0.000 0.930 201 K CB -0.551 31.979 32.500 0.050 0.000 0.720 201 K HN 0.826 nan 8.250 nan 0.000 0.450 202 T N -1.686 112.877 114.554 0.015 0.000 3.339 202 T HA 0.340 4.690 4.350 -0.000 0.000 0.292 202 T C -0.393 174.310 174.700 0.006 0.000 1.012 202 T CA -0.742 61.368 62.100 0.017 0.000 0.937 202 T CB 0.348 69.226 68.868 0.017 0.000 1.164 202 T HN 0.061 nan 8.240 nan 0.000 0.509 203 L N 0.619 121.843 121.223 0.002 0.000 2.588 203 L HA 0.710 5.050 4.340 -0.000 0.000 0.263 203 L C -1.522 175.347 176.870 -0.000 0.000 0.935 203 L CA -0.720 54.118 54.840 -0.004 0.000 0.891 203 L CB 2.294 44.340 42.059 -0.023 0.000 1.318 203 L HN 0.020 nan 8.230 nan 0.000 0.409 204 V N 4.799 124.716 119.914 0.005 0.000 2.383 204 V HA 0.752 4.872 4.120 -0.000 0.000 0.261 204 V C -0.652 175.447 176.094 0.008 0.000 0.987 204 V CA 0.735 63.040 62.300 0.008 0.000 0.853 204 V CB 0.904 32.733 31.823 0.010 0.000 1.095 204 V HN 0.966 nan 8.190 nan 0.000 0.461 205 S N 2.116 117.822 115.700 0.010 0.000 2.671 205 S HA 0.530 5.000 4.470 -0.000 0.000 0.299 205 S C 0.760 175.382 174.600 0.036 0.000 1.116 205 S CA 0.110 58.321 58.200 0.018 0.000 0.912 205 S CB 1.832 65.041 63.200 0.015 0.000 1.130 205 S HN 0.783 nan 8.310 nan 0.000 0.501 206 T N -2.431 112.147 114.554 0.041 0.000 3.107 206 T HA 0.391 4.741 4.350 -0.000 0.000 0.249 206 T C 1.394 176.146 174.700 0.085 0.000 1.096 206 T CA 0.340 62.476 62.100 0.060 0.000 1.012 206 T CB -0.236 68.653 68.868 0.035 0.000 0.977 206 T HN 0.819 nan 8.240 nan 0.000 0.527 207 A N 1.481 124.346 122.820 0.077 0.000 1.901 207 A HA 0.642 4.962 4.320 -0.000 0.000 0.210 207 A C 1.733 179.407 177.584 0.150 0.000 1.208 207 A CA 0.603 52.695 52.037 0.092 0.000 0.644 207 A CB -1.096 17.933 19.000 0.049 0.000 0.863 207 A HN 1.212 nan 8.150 nan 0.000 0.454 208 G N -1.652 107.184 108.800 0.059 0.000 2.740 208 G HA2 0.047 4.006 3.960 -0.000 0.000 0.250 208 G HA3 0.047 4.006 3.960 -0.000 0.000 0.250 208 G C -0.043 174.815 174.900 -0.070 0.000 1.358 208 G CA 0.168 45.226 45.100 -0.069 0.000 0.897 208 G HN 1.714 nan 8.290 nan 0.000 0.567 209 V N -0.539 119.267 119.914 -0.179 0.000 3.130 209 V HA 0.805 4.925 4.120 -0.000 0.000 0.310 209 V C -0.939 175.091 176.094 -0.106 0.000 1.158 209 V CA -0.691 61.551 62.300 -0.096 0.000 1.029 209 V CB 2.039 33.807 31.823 -0.090 0.000 1.057 209 V HN 0.926 nan 8.190 nan 0.000 0.436 210 E N 3.409 123.593 120.200 -0.027 0.000 2.171 210 E HA 0.480 4.830 4.350 -0.000 0.000 0.271 210 E C -1.253 175.331 176.600 -0.027 0.000 0.916 210 E CA -0.830 55.570 56.400 -0.000 0.000 0.774 210 E CB 1.844 31.571 29.700 0.044 0.000 1.128 210 E HN 0.378 nan 8.360 nan 0.000 0.403 211 K N 1.439 121.821 120.400 -0.031 0.000 2.367 211 K HA 0.510 4.830 4.320 -0.000 0.000 0.263 211 K C -0.541 176.046 176.600 -0.023 0.000 1.000 211 K CA -0.605 55.656 56.287 -0.044 0.000 0.891 211 K CB 1.732 34.194 32.500 -0.063 0.000 1.117 211 K HN 0.557 nan 8.250 nan 0.000 0.443 212 A N 4.471 127.277 122.820 -0.023 0.000 2.316 212 A HA 0.666 4.985 4.320 -0.000 0.000 0.284 212 A C -0.198 177.377 177.584 -0.015 0.000 1.115 212 A CA -0.561 51.470 52.037 -0.010 0.000 0.812 212 A CB 0.488 19.485 19.000 -0.005 0.000 1.064 212 A HN 0.656 nan 8.150 nan 0.000 0.489 213 L N 1.321 122.545 121.223 0.002 0.000 2.322 213 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 213 L C 0.861 177.744 176.870 0.021 0.000 1.012 213 L CA -0.770 54.075 54.840 0.008 0.000 0.815 213 L CB 1.928 44.002 42.059 0.025 0.000 1.295 213 L HN 0.890 nan 8.230 nan 0.000 0.438 214 S N 0.507 116.226 115.700 0.032 0.000 2.593 214 S HA 0.249 4.719 4.470 -0.000 0.000 0.269 214 S C 1.124 175.758 174.600 0.057 0.000 1.334 214 S CA -0.701 57.527 58.200 0.047 0.000 1.015 214 S CB 0.877 64.118 63.200 0.069 0.000 0.912 214 S HN 0.582 nan 8.310 nan 0.000 0.541 215 L N 1.616 122.870 121.223 0.053 0.000 2.081 215 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 215 L C 2.760 179.670 176.870 0.067 0.000 1.080 215 L CA 1.630 56.501 54.840 0.052 0.000 0.754 215 L CB -1.235 40.850 42.059 0.043 0.000 0.893 215 L HN 0.999 nan 8.230 nan 0.000 0.433 216 G N -0.785 108.065 108.800 0.083 0.000 2.394 216 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 216 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 216 G C 1.557 176.537 174.900 0.132 0.000 1.176 216 G CA 0.746 45.909 45.100 0.104 0.000 0.786 216 G HN 0.187 nan 8.290 nan 0.000 0.533 217 V N 0.999 121.000 119.914 0.146 0.000 2.427 217 V HA -0.152 3.967 4.120 -0.000 0.000 0.248 217 V C 3.111 179.279 176.094 0.122 0.000 1.051 217 V CA 2.208 64.603 62.300 0.157 0.000 1.048 217 V CB -0.655 31.236 31.823 0.114 0.000 0.666 217 V HN 0.546 nan 8.190 nan 0.000 0.456 218 T N -0.981 113.628 114.554 0.092 0.000 2.881 218 T HA -0.216 4.134 4.350 -0.000 0.000 0.270 218 T C 1.997 176.749 174.700 0.087 0.000 1.068 218 T CA 1.338 63.486 62.100 0.079 0.000 1.131 218 T CB -0.195 68.707 68.868 0.057 0.000 0.871 218 T HN 0.290 nan 8.240 nan 0.000 0.479 219 K N 0.902 121.356 120.400 0.091 0.000 1.984 219 K HA 0.098 4.418 4.320 -0.000 0.000 0.209 219 K C 2.362 179.030 176.600 0.113 0.000 1.046 219 K CA 1.129 57.469 56.287 0.087 0.000 0.934 219 K CB -0.938 31.609 32.500 0.079 0.000 0.717 219 K HN 0.419 nan 8.250 nan 0.000 0.438 220 L N 0.921 122.226 121.223 0.137 0.000 2.081 220 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 220 L C 2.386 179.381 176.870 0.208 0.000 1.080 220 L CA 0.966 55.907 54.840 0.168 0.000 0.754 220 L CB -0.527 41.649 42.059 0.195 0.000 0.893 220 L HN -0.072 nan 8.230 nan 0.000 0.433 221 V N -0.611 119.418 119.914 0.191 0.000 2.591 221 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 221 V C 2.264 178.471 176.094 0.190 0.000 1.053 221 V CA 1.289 63.722 62.300 0.222 0.000 1.068 221 V CB -0.253 31.667 31.823 0.162 0.000 0.689 221 V HN 0.435 nan 8.190 nan 0.000 0.462 222 E N 0.135 120.409 120.200 0.123 0.000 2.072 222 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 222 E C 2.381 179.024 176.600 0.072 0.000 0.985 222 E CA 1.111 57.554 56.400 0.072 0.000 0.801 222 E CB -0.149 29.582 29.700 0.053 0.000 0.750 222 E HN 0.426 nan 8.360 nan 0.000 0.452 223 R N 0.693 121.261 120.500 0.113 0.000 2.081 223 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 223 R C 2.210 178.603 176.300 0.154 0.000 1.131 223 R CA 1.553 57.720 56.100 0.113 0.000 0.960 223 R CB -0.282 30.094 30.300 0.128 0.000 0.856 223 R HN 0.425 nan 8.270 nan 0.000 0.436 224 W N 0.976 122.301 121.300 0.041 0.000 2.388 224 W HA -0.168 4.492 4.660 -0.000 0.000 0.294 224 W C 1.355 177.876 176.519 0.004 0.000 1.212 224 W CA 0.951 58.321 57.345 0.042 0.000 1.271 224 W CB -0.183 29.323 29.460 0.077 0.000 1.126 224 W HN 0.103 nan 8.180 nan 0.000 0.535 225 I N 1.949 122.358 120.570 -0.269 0.000 2.179 225 I HA -0.365 3.805 4.170 -0.000 0.000 0.242 225 I C 2.858 178.762 176.117 -0.355 0.000 1.088 225 I CA 2.065 63.112 61.300 -0.422 0.000 1.357 225 I CB -0.705 37.195 38.000 -0.168 0.000 1.051 225 I HN 0.002 nan 8.210 nan 0.000 0.409 226 S N 0.059 115.642 115.700 -0.194 0.000 2.383 226 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 226 S C 1.900 176.400 174.600 -0.166 0.000 1.026 226 S CA 0.894 59.008 58.200 -0.143 0.000 0.981 226 S CB -0.743 62.416 63.200 -0.068 0.000 0.818 226 S HN 0.242 nan 8.310 nan 0.000 0.472 227 V N 2.501 122.311 119.914 -0.173 0.000 2.871 227 V HA -0.015 4.105 4.120 -0.000 0.000 0.256 227 V C 2.832 178.767 176.094 -0.264 0.000 1.082 227 V CA 1.538 63.754 62.300 -0.140 0.000 1.105 227 V CB -0.285 31.532 31.823 -0.009 0.000 0.713 227 V HN 0.826 nan 8.190 nan 0.000 0.473 228 S N -0.561 114.792 115.700 -0.579 0.000 2.483 228 S HA 0.242 4.712 4.470 -0.000 0.000 0.221 228 S C 1.672 176.026 174.600 -0.410 0.000 1.030 228 S CA 0.725 58.500 58.200 -0.709 0.000 0.925 228 S CB 0.597 62.761 63.200 -1.727 0.000 0.795 228 S HN 1.106 nan 8.310 nan 0.000 0.511 229 G N 1.182 109.767 108.800 -0.359 0.000 2.160 229 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.244 229 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.244 229 G C 0.681 175.464 174.900 -0.195 0.000 1.022 229 G CA 0.428 45.397 45.100 -0.218 0.000 0.741 229 G HN 1.351 nan 8.290 nan 0.000 0.508 230 V N -3.001 116.757 119.914 -0.260 0.000 2.871 230 V HA 0.403 4.523 4.120 -0.000 0.000 0.256 230 V C 2.636 178.656 176.094 -0.123 0.000 1.082 230 V CA 1.967 64.168 62.300 -0.165 0.000 1.105 230 V CB -0.434 31.288 31.823 -0.168 0.000 0.713 230 V HN 1.364 nan 8.190 nan 0.000 0.473 231 A N 0.359 123.096 122.820 -0.139 0.000 2.239 231 A HA -0.070 4.249 4.320 -0.000 0.000 0.209 231 A C 1.742 179.279 177.584 -0.079 0.000 1.171 231 A CA 1.134 53.111 52.037 -0.100 0.000 0.768 231 A CB -0.651 18.289 19.000 -0.100 0.000 0.790 231 A HN 0.562 nan 8.150 nan 0.000 0.478 232 D N 0.238 120.591 120.400 -0.078 0.000 2.178 232 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 232 D C 0.062 176.331 176.300 -0.052 0.000 0.974 232 D CA 1.099 55.063 54.000 -0.060 0.000 0.841 232 D CB 0.117 40.884 40.800 -0.056 0.000 0.953 232 D HN 0.441 nan 8.370 nan 0.000 0.478 233 D N -0.744 119.622 120.400 -0.057 0.000 2.696 233 D HA 0.113 4.753 4.640 -0.000 0.000 0.251 233 D C -1.992 174.269 176.300 -0.065 0.000 1.188 233 D CA -2.115 51.851 54.000 -0.055 0.000 0.876 233 D CB 2.501 43.269 40.800 -0.053 0.000 1.334 233 D HN -0.166 nan 8.370 nan 0.000 0.540 234 P HA -0.079 nan 4.420 nan 0.000 0.228 234 P C 0.448 177.698 177.300 -0.083 0.000 1.151 234 P CA 0.552 63.614 63.100 -0.063 0.000 0.770 234 P CB 0.540 32.209 31.700 -0.052 0.000 0.786 235 N N -0.539 118.101 118.700 -0.100 0.000 2.353 235 N HA 0.016 4.756 4.740 -0.000 0.000 0.185 235 N C 0.470 175.840 175.510 -0.234 0.000 1.098 235 N CA 0.173 53.131 53.050 -0.153 0.000 0.872 235 N CB -0.300 38.108 38.487 -0.131 0.000 0.970 235 N HN 0.167 nan 8.380 nan 0.000 0.467 236 N N 1.110 119.717 118.700 -0.155 0.000 2.492 236 N HA -0.008 4.732 4.740 -0.000 0.000 0.260 236 N C -0.233 175.206 175.510 -0.119 0.000 1.215 236 N CA 0.229 53.204 53.050 -0.125 0.000 0.923 236 N CB 0.356 38.817 38.487 -0.044 0.000 1.092 236 N HN 0.117 nan 8.380 nan 0.000 0.448 237 Y N 1.134 121.463 120.300 0.048 0.000 2.411 237 Y HA -0.047 4.502 4.550 -0.000 0.000 0.333 237 Y C 1.651 177.590 175.900 0.066 0.000 1.186 237 Y CA -0.466 57.677 58.100 0.071 0.000 1.381 237 Y CB 0.645 39.169 38.460 0.106 0.000 1.273 237 Y HN 0.443 nan 8.280 nan 0.000 0.546 238 L N 2.702 124.034 121.223 0.181 0.000 2.043 238 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 238 L C -0.123 176.785 176.870 0.065 0.000 1.075 238 L CA 1.730 56.574 54.840 0.006 0.000 0.752 238 L CB -0.356 41.590 42.059 -0.188 0.000 0.891 238 L HN 0.424 nan 8.230 nan 0.000 0.432 239 F N -1.238 118.937 119.950 0.375 0.000 2.432 239 F HA 0.498 5.025 4.527 -0.000 0.000 0.329 239 F C 0.658 176.613 175.800 0.259 0.000 1.076 239 F CA -0.407 57.771 58.000 0.297 0.000 1.018 239 F CB 1.020 40.032 39.000 0.020 0.000 1.201 239 F HN 0.153 nan 8.300 nan 0.000 0.489 240 C N -0.549 119.029 119.300 0.464 0.000 3.276 240 C HA 0.684 5.144 4.460 -0.000 0.000 0.370 240 C C -0.675 174.445 174.990 0.217 0.000 1.624 240 C CA -1.750 57.445 59.018 0.296 0.000 1.179 240 C CB 1.461 29.383 27.740 0.303 0.000 1.909 240 C HN 0.869 nan 8.230 nan 0.000 0.434 241 R N 0.158 120.752 120.500 0.157 0.000 2.637 241 R HA 0.672 5.012 4.340 -0.000 0.000 0.269 241 R C -1.212 175.178 176.300 0.150 0.000 1.089 241 R CA -0.339 55.825 56.100 0.107 0.000 1.177 241 R CB 0.535 30.879 30.300 0.074 0.000 1.091 241 R HN 0.582 nan 8.270 nan 0.000 0.540 242 V N 2.457 122.435 119.914 0.108 0.000 2.498 242 V HA 0.250 4.370 4.120 -0.000 0.000 0.283 242 V C -0.169 175.969 176.094 0.073 0.000 1.015 242 V CA -0.859 61.515 62.300 0.123 0.000 0.867 242 V CB 1.249 33.161 31.823 0.148 0.000 1.025 242 V HN 0.693 nan 8.190 nan 0.000 0.441 243 R N 2.285 122.824 120.500 0.065 0.000 2.801 243 R HA 0.169 4.509 4.340 -0.000 0.000 0.273 243 R C 1.632 177.957 176.300 0.041 0.000 1.080 243 R CA -0.154 55.973 56.100 0.046 0.000 1.197 243 R CB 0.647 30.972 30.300 0.042 0.000 1.109 243 R HN 0.805 nan 8.270 nan 0.000 0.535 244 K N 0.605 121.024 120.400 0.031 0.000 2.286 244 K HA -0.206 4.114 4.320 -0.000 0.000 0.203 244 K C 0.667 177.284 176.600 0.029 0.000 1.045 244 K CA 2.125 58.428 56.287 0.028 0.000 0.935 244 K CB -0.305 32.208 32.500 0.022 0.000 0.737 244 K HN 0.604 nan 8.250 nan 0.000 0.460 245 N N 0.082 118.801 118.700 0.031 0.000 2.449 245 N HA 0.064 4.804 4.740 -0.000 0.000 0.191 245 N C 1.012 176.544 175.510 0.037 0.000 1.161 245 N CA 0.507 53.575 53.050 0.030 0.000 0.863 245 N CB 0.515 39.018 38.487 0.027 0.000 0.980 245 N HN 0.405 nan 8.380 nan 0.000 0.458 246 G N -1.242 107.586 108.800 0.046 0.000 2.184 246 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 246 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 246 G C -0.253 174.689 174.900 0.071 0.000 0.975 246 G CA 0.486 45.622 45.100 0.059 0.000 0.642 246 G HN 0.324 nan 8.290 nan 0.000 0.536 247 V N 1.083 121.034 119.914 0.062 0.000 2.439 247 V HA 0.740 4.860 4.120 -0.000 0.000 0.282 247 V C 0.884 177.027 176.094 0.083 0.000 1.039 247 V CA -0.301 62.035 62.300 0.060 0.000 0.913 247 V CB 1.479 33.325 31.823 0.038 0.000 0.983 247 V HN 0.997 nan 8.190 nan 0.000 0.460 248 A N 3.837 126.712 122.820 0.091 0.000 2.354 248 A HA 0.736 5.055 4.320 -0.000 0.000 0.269 248 A C 0.463 178.094 177.584 0.079 0.000 1.109 248 A CA 0.065 52.180 52.037 0.130 0.000 0.800 248 A CB 0.669 19.733 19.000 0.108 0.000 1.045 248 A HN 1.390 nan 8.150 nan 0.000 0.489 249 A N 4.283 127.166 122.820 0.106 0.000 3.064 249 A HA 0.600 4.920 4.320 -0.000 0.000 0.339 249 A C -2.164 175.474 177.584 0.091 0.000 1.078 249 A CA -1.430 50.653 52.037 0.077 0.000 0.869 249 A CB -0.363 18.680 19.000 0.073 0.000 1.067 249 A HN 0.689 nan 8.150 nan 0.000 0.480 250 P HA 0.166 nan 4.420 nan 0.000 0.269 250 P C 0.064 177.415 177.300 0.086 0.000 1.211 250 P CA 0.509 63.656 63.100 0.078 0.000 0.781 250 P CB 1.040 32.745 31.700 0.007 0.000 0.877 251 S N -0.894 114.878 115.700 0.120 0.000 2.588 251 S HA 0.611 5.081 4.470 -0.000 0.000 0.269 251 S C -0.543 174.128 174.600 0.118 0.000 1.157 251 S CA -0.021 58.253 58.200 0.124 0.000 0.824 251 S CB 0.969 64.267 63.200 0.164 0.000 1.126 251 S HN 0.510 nan 8.310 nan 0.000 0.464 252 A N 1.126 123.982 122.820 0.060 0.000 2.628 252 A HA 0.423 4.743 4.320 -0.000 0.000 0.267 252 A C 0.915 178.501 177.584 0.003 0.000 1.159 252 A CA 0.487 52.466 52.037 -0.096 0.000 0.972 252 A CB -0.023 18.909 19.000 -0.114 0.000 1.211 252 A HN 0.667 nan 8.150 nan 0.000 0.576 253 T N -1.121 113.532 114.554 0.165 0.000 3.058 253 T HA 0.209 4.559 4.350 -0.000 0.000 0.247 253 T C 0.835 175.699 174.700 0.273 0.000 0.987 253 T CA 0.914 63.123 62.100 0.183 0.000 1.062 253 T CB 0.198 69.126 68.868 0.101 0.000 1.048 253 T HN 0.282 nan 8.240 nan 0.000 0.468 254 S N 2.254 118.101 115.700 0.244 0.000 2.451 254 S HA 0.486 4.956 4.470 -0.000 0.000 0.301 254 S C -0.700 173.951 174.600 0.084 0.000 1.116 254 S CA -0.869 57.414 58.200 0.138 0.000 1.093 254 S CB 0.730 63.980 63.200 0.084 0.000 1.017 254 S HN 0.435 nan 8.310 nan 0.000 0.482 255 Q N 3.171 122.844 119.800 -0.212 0.000 2.241 255 Q HA 0.630 4.970 4.340 -0.000 0.000 0.262 255 Q C -0.740 175.155 176.000 -0.175 0.000 1.014 255 Q CA -1.156 54.370 55.803 -0.462 0.000 0.885 255 Q CB 0.923 29.009 28.738 -1.087 0.000 1.311 255 Q HN 0.512 nan 8.270 nan 0.000 0.461 256 L N 1.545 122.706 121.223 -0.103 0.000 2.453 256 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 256 L C 0.073 176.889 176.870 -0.091 0.000 1.182 256 L CA 0.791 55.594 54.840 -0.062 0.000 0.858 256 L CB 1.241 43.274 42.059 -0.043 0.000 1.120 256 L HN 0.851 nan 8.230 nan 0.000 0.474 257 S N 1.806 117.462 115.700 -0.072 0.000 2.568 257 S HA 0.033 4.503 4.470 -0.000 0.000 0.282 257 S C 1.428 175.988 174.600 -0.066 0.000 1.338 257 S CA 0.145 58.311 58.200 -0.055 0.000 1.045 257 S CB 0.534 63.712 63.200 -0.037 0.000 0.873 257 S HN 0.878 nan 8.310 nan 0.000 0.516 258 T N 2.723 117.260 114.554 -0.027 0.000 2.995 258 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 258 T C 1.769 176.460 174.700 -0.016 0.000 1.091 258 T CA 0.797 62.890 62.100 -0.012 0.000 1.128 258 T CB -0.210 68.680 68.868 0.037 0.000 0.891 258 T HN 0.592 nan 8.240 nan 0.000 0.492 259 R N 2.098 122.588 120.500 -0.015 0.000 2.075 259 R HA 0.230 4.570 4.340 -0.000 0.000 0.232 259 R C 2.581 178.855 176.300 -0.042 0.000 1.126 259 R CA 1.533 57.626 56.100 -0.011 0.000 0.963 259 R CB -1.179 29.118 30.300 -0.005 0.000 0.858 259 R HN 0.431 nan 8.270 nan 0.000 0.435 260 A N 0.720 123.492 122.820 -0.081 0.000 1.865 260 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 260 A C 2.253 179.700 177.584 -0.228 0.000 1.191 260 A CA 1.686 53.643 52.037 -0.133 0.000 0.623 260 A CB -0.814 18.099 19.000 -0.146 0.000 0.826 260 A HN 0.355 nan 8.150 nan 0.000 0.444 261 L N -0.728 120.310 121.223 -0.309 0.000 2.043 261 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 261 L C 2.663 179.432 176.870 -0.169 0.000 1.075 261 L CA 1.943 56.459 54.840 -0.541 0.000 0.752 261 L CB -0.805 40.982 42.059 -0.454 0.000 0.891 261 L HN 0.524 nan 8.230 nan 0.000 0.432 262 E N 0.016 120.229 120.200 0.023 0.000 2.058 262 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 262 E C 2.214 178.900 176.600 0.143 0.000 0.997 262 E CA 1.120 57.621 56.400 0.168 0.000 0.801 262 E CB -0.367 29.393 29.700 0.099 0.000 0.746 262 E HN 0.577 nan 8.360 nan 0.000 0.450 263 G N 1.596 110.413 108.800 0.027 0.000 2.442 263 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.219 263 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.219 263 G C 1.592 176.498 174.900 0.011 0.000 1.141 263 G CA 0.664 45.776 45.100 0.020 0.000 0.763 263 G HN 0.140 nan 8.290 nan 0.000 0.554 264 I N -0.472 120.034 120.570 -0.108 0.000 2.264 264 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 264 I C 2.477 178.565 176.117 -0.049 0.000 1.111 264 I CA 1.075 62.268 61.300 -0.179 0.000 1.382 264 I CB -0.350 37.363 38.000 -0.477 0.000 1.060 264 I HN 0.125 nan 8.210 nan 0.000 0.418 265 F N 1.037 121.030 119.950 0.072 0.000 2.146 265 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 265 F C 2.682 178.667 175.800 0.308 0.000 1.096 265 F CA 1.610 59.728 58.000 0.197 0.000 1.275 265 F CB -0.228 38.877 39.000 0.176 0.000 1.008 265 F HN 0.051 nan 8.300 nan 0.000 0.480 266 E N 0.402 120.826 120.200 0.374 0.000 2.051 266 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 266 E C 2.307 179.054 176.600 0.245 0.000 0.991 266 E CA 1.144 57.696 56.400 0.253 0.000 0.799 266 E CB -0.194 29.591 29.700 0.141 0.000 0.748 266 E HN 0.316 nan 8.360 nan 0.000 0.449 267 A N 0.180 123.108 122.820 0.181 0.000 1.877 267 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 267 A C 2.411 180.111 177.584 0.195 0.000 1.186 267 A CA 2.133 54.254 52.037 0.140 0.000 0.620 267 A CB -1.066 17.975 19.000 0.069 0.000 0.822 267 A HN 0.368 nan 8.150 nan 0.000 0.443 268 T N -1.191 113.522 114.554 0.264 0.000 2.833 268 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 268 T C 1.828 176.815 174.700 0.479 0.000 1.054 268 T CA 1.438 63.751 62.100 0.355 0.000 1.135 268 T CB -0.398 68.709 68.868 0.399 0.000 0.869 268 T HN 0.667 nan 8.240 nan 0.000 0.466 269 H N 0.851 120.146 119.070 0.376 0.000 2.502 269 H HA 0.191 4.747 4.556 -0.000 0.000 0.283 269 H C 2.419 177.809 175.328 0.104 0.000 1.015 269 H CA 0.710 56.789 56.048 0.051 0.000 1.298 269 H CB 0.056 29.681 29.762 -0.228 0.000 1.411 269 H HN 0.210 nan 8.280 nan 0.000 0.556 270 R N 0.464 121.091 120.500 0.213 0.000 2.100 270 R HA -0.045 4.295 4.340 -0.000 0.000 0.220 270 R C 2.270 178.599 176.300 0.047 0.000 1.091 270 R CA 0.168 56.349 56.100 0.135 0.000 0.986 270 R CB -0.103 30.269 30.300 0.120 0.000 0.888 270 R HN 0.258 nan 8.270 nan 0.000 0.444 271 L N 1.341 122.598 121.223 0.058 0.000 2.349 271 L HA -0.109 4.231 4.340 -0.000 0.000 0.220 271 L C 1.164 177.991 176.870 -0.072 0.000 1.130 271 L CA 1.767 56.616 54.840 0.015 0.000 0.791 271 L CB -0.125 41.969 42.059 0.058 0.000 0.918 271 L HN 0.266 nan 8.230 nan 0.000 0.444 272 I N -2.707 117.765 120.570 -0.163 0.000 4.338 272 I HA -0.034 4.135 4.170 -0.000 0.000 0.329 272 I C 0.158 175.737 176.117 -0.896 0.000 1.378 272 I CA 0.051 61.060 61.300 -0.485 0.000 1.170 272 I CB 0.434 38.113 38.000 -0.534 0.000 1.206 272 I HN 0.051 nan 8.210 nan 0.000 0.432 273 Y N 0.718 120.870 120.300 -0.247 0.000 2.890 273 Y HA 0.430 4.980 4.550 -0.000 0.000 0.266 273 Y C 1.211 177.046 175.900 -0.109 0.000 1.090 273 Y CA -0.093 57.868 58.100 -0.233 0.000 1.258 273 Y CB 0.353 38.543 38.460 -0.450 0.000 1.346 273 Y HN 0.096 nan 8.280 nan 0.000 0.578 274 G N 1.804 110.618 108.800 0.023 0.000 2.740 274 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.250 274 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.250 274 G C 0.386 175.331 174.900 0.075 0.000 1.358 274 G CA -0.493 44.630 45.100 0.038 0.000 0.897 274 G HN 0.779 nan 8.290 nan 0.000 0.567 275 A N -0.129 122.724 122.820 0.055 0.000 2.536 275 A HA 0.496 4.816 4.320 -0.000 0.000 0.234 275 A C 1.028 178.649 177.584 0.062 0.000 1.076 275 A CA 1.585 53.655 52.037 0.054 0.000 0.769 275 A CB -0.002 19.017 19.000 0.033 0.000 1.020 275 A HN 1.504 nan 8.150 nan 0.000 0.508 276 K N 1.055 121.484 120.400 0.049 0.000 2.090 276 K HA 0.432 4.751 4.320 -0.000 0.000 0.249 276 K C -0.295 176.313 176.600 0.014 0.000 0.995 276 K CA -0.579 55.727 56.287 0.032 0.000 0.914 276 K CB 0.521 33.021 32.500 0.000 0.000 1.057 276 K HN 0.599 nan 8.250 nan 0.000 0.462 277 D N 0.510 120.913 120.400 0.005 0.000 2.383 277 D HA -0.151 4.489 4.640 -0.000 0.000 0.233 277 D C 0.289 176.585 176.300 -0.006 0.000 1.233 277 D CA 0.286 54.286 54.000 -0.001 0.000 0.881 277 D CB 0.531 41.327 40.800 -0.007 0.000 1.212 277 D HN 0.720 nan 8.370 nan 0.000 0.467 278 D N 0.422 120.818 120.400 -0.006 0.000 2.342 278 D HA -0.051 4.588 4.640 -0.000 0.000 0.221 278 D C 1.256 177.548 176.300 -0.013 0.000 1.101 278 D CA -0.032 53.964 54.000 -0.008 0.000 0.837 278 D CB -0.046 40.752 40.800 -0.004 0.000 0.938 278 D HN 0.181 nan 8.370 nan 0.000 0.508 279 S N 0.404 116.095 115.700 -0.016 0.000 2.387 279 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 279 S C 1.899 176.483 174.600 -0.026 0.000 1.035 279 S CA 2.198 60.386 58.200 -0.019 0.000 1.014 279 S CB -0.687 62.501 63.200 -0.020 0.000 0.836 279 S HN 0.691 nan 8.310 nan 0.000 0.466 280 G N 0.047 108.828 108.800 -0.032 0.000 2.179 280 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.260 280 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.260 280 G C -0.061 174.805 174.900 -0.057 0.000 0.977 280 G CA 0.448 45.524 45.100 -0.041 0.000 0.641 280 G HN 0.605 nan 8.290 nan 0.000 0.533 281 Q N 0.167 119.934 119.800 -0.056 0.000 2.354 281 Q HA 0.501 4.841 4.340 -0.000 0.000 0.244 281 Q C 0.905 176.838 176.000 -0.112 0.000 0.969 281 Q CA -0.292 55.470 55.803 -0.069 0.000 0.885 281 Q CB 0.736 29.450 28.738 -0.040 0.000 1.241 281 Q HN 0.435 nan 8.270 nan 0.000 0.461 282 R N 0.724 121.112 120.500 -0.186 0.000 2.560 282 R HA 0.115 4.455 4.340 -0.000 0.000 0.270 282 R C -0.398 175.739 176.300 -0.272 0.000 1.074 282 R CA -0.157 55.717 56.100 -0.377 0.000 1.140 282 R CB 0.415 30.287 30.300 -0.713 0.000 1.073 282 R HN 0.760 nan 8.270 nan 0.000 0.527 283 Y N -0.930 119.331 120.300 -0.065 0.000 4.272 283 Y HA -0.259 4.290 4.550 -0.000 0.000 0.232 283 Y C 0.971 176.796 175.900 -0.125 0.000 1.149 283 Y CA -0.342 57.709 58.100 -0.081 0.000 1.961 283 Y CB -1.795 36.633 38.460 -0.055 0.000 1.611 283 Y HN 0.576 nan 8.280 nan 0.000 0.682 284 L N -0.654 120.543 121.223 -0.042 0.000 2.478 284 L HA 0.223 4.563 4.340 -0.000 0.000 0.223 284 L C 1.381 178.062 176.870 -0.316 0.000 1.140 284 L CA 0.819 55.591 54.840 -0.114 0.000 0.842 284 L CB 0.020 42.027 42.059 -0.087 0.000 0.953 284 L HN 0.405 nan 8.230 nan 0.000 0.452 285 A N -2.129 120.463 122.820 -0.381 0.000 2.569 285 A HA 0.510 4.830 4.320 -0.000 0.000 0.290 285 A C -1.498 175.872 177.584 -0.357 0.000 1.136 285 A CA -0.634 50.880 52.037 -0.872 0.000 0.710 285 A CB 0.611 19.259 19.000 -0.586 0.000 1.303 285 A HN -0.007 nan 8.150 nan 0.000 0.413 286 W N 1.404 122.541 121.300 -0.272 0.000 2.170 286 W HA 0.428 5.088 4.660 -0.000 0.000 0.342 286 W C 0.812 177.296 176.519 -0.058 0.000 1.294 286 W CA 0.490 57.814 57.345 -0.034 0.000 1.246 286 W CB 0.523 30.150 29.460 0.278 0.000 1.156 286 W HN 0.933 nan 8.180 nan 0.000 0.572 287 S N -0.181 115.493 115.700 -0.043 0.000 2.851 287 S HA 0.659 5.129 4.470 -0.000 0.000 0.313 287 S C 0.958 175.229 174.600 -0.549 0.000 1.163 287 S CA -0.296 57.845 58.200 -0.099 0.000 0.850 287 S CB 1.225 64.477 63.200 0.086 0.000 1.245 287 S HN 0.514 nan 8.310 nan 0.000 0.558 288 G N 0.353 109.069 108.800 -0.140 0.000 2.529 288 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 288 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 288 G C 1.034 175.806 174.900 -0.213 0.000 1.177 288 G CA 1.502 46.569 45.100 -0.054 0.000 0.773 288 G HN 0.835 nan 8.290 nan 0.000 0.573 289 H N 0.141 119.062 119.070 -0.248 0.000 2.555 289 H HA 0.231 4.786 4.556 -0.000 0.000 0.269 289 H C 2.810 177.927 175.328 -0.352 0.000 0.988 289 H CA 0.667 56.576 56.048 -0.232 0.000 1.178 289 H CB 0.162 29.845 29.762 -0.132 0.000 1.373 289 H HN 0.278 nan 8.280 nan 0.000 0.588 290 S N 0.086 115.530 115.700 -0.426 0.000 2.389 290 S HA -0.299 4.171 4.470 -0.000 0.000 0.231 290 S C 2.398 176.852 174.600 -0.244 0.000 1.052 290 S CA 1.295 59.272 58.200 -0.373 0.000 1.053 290 S CB -0.367 62.543 63.200 -0.483 0.000 0.886 290 S HN 0.653 nan 8.310 nan 0.000 0.456 291 A N 1.032 123.693 122.820 -0.265 0.000 1.968 291 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 291 A C 2.114 179.659 177.584 -0.065 0.000 1.169 291 A CA 0.948 53.000 52.037 0.024 0.000 0.638 291 A CB -0.365 18.684 19.000 0.081 0.000 0.812 291 A HN 0.379 nan 8.150 nan 0.000 0.446 292 R N -0.532 119.847 120.500 -0.202 0.000 2.073 292 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 292 R C 2.250 178.473 176.300 -0.129 0.000 1.134 292 R CA 1.798 57.801 56.100 -0.162 0.000 0.952 292 R CB -0.541 29.614 30.300 -0.241 0.000 0.850 292 R HN 0.543 nan 8.270 nan 0.000 0.433 293 V N -0.751 118.908 119.914 -0.426 0.000 2.548 293 V HA 0.017 4.137 4.120 -0.000 0.000 0.249 293 V C 1.858 177.860 176.094 -0.152 0.000 1.055 293 V CA 2.111 64.056 62.300 -0.593 0.000 1.065 293 V CB -0.564 30.706 31.823 -0.922 0.000 0.681 293 V HN 0.382 nan 8.190 nan 0.000 0.462 294 G N 0.074 108.837 108.800 -0.062 0.000 2.433 294 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 294 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 294 G C 1.780 176.757 174.900 0.127 0.000 1.186 294 G CA 1.159 46.300 45.100 0.067 0.000 0.779 294 G HN 0.905 nan 8.290 nan 0.000 0.543 295 A N 1.045 123.922 122.820 0.094 0.000 1.972 295 A HA 0.303 4.623 4.320 -0.000 0.000 0.219 295 A C 2.793 180.391 177.584 0.023 0.000 1.169 295 A CA 2.108 54.115 52.037 -0.050 0.000 0.635 295 A CB -0.711 18.046 19.000 -0.404 0.000 0.810 295 A HN 0.781 nan 8.150 nan 0.000 0.446 296 A N 0.263 123.143 122.820 0.099 0.000 1.865 296 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 296 A C 2.229 179.865 177.584 0.088 0.000 1.191 296 A CA 1.805 53.937 52.037 0.158 0.000 0.623 296 A CB -0.526 18.634 19.000 0.267 0.000 0.826 296 A HN 0.554 nan 8.150 nan 0.000 0.444 297 R N -0.336 120.210 120.500 0.078 0.000 2.083 297 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 297 R C 1.814 178.149 176.300 0.058 0.000 1.137 297 R CA 1.610 57.745 56.100 0.059 0.000 0.951 297 R CB -0.469 29.862 30.300 0.053 0.000 0.851 297 R HN 0.499 nan 8.270 nan 0.000 0.434 298 D N 0.354 120.801 120.400 0.079 0.000 2.097 298 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 298 D C 1.936 178.272 176.300 0.059 0.000 0.989 298 D CA 1.380 55.431 54.000 0.085 0.000 0.827 298 D CB -0.139 40.752 40.800 0.152 0.000 0.966 298 D HN 0.208 nan 8.370 nan 0.000 0.456 299 M N 0.528 120.156 119.600 0.046 0.000 2.080 299 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 299 M C 2.331 178.649 176.300 0.030 0.000 1.068 299 M CA 1.449 56.769 55.300 0.033 0.000 1.109 299 M CB -0.233 32.386 32.600 0.033 0.000 1.342 299 M HN -0.014 nan 8.290 nan 0.000 0.405 300 A N 0.728 123.566 122.820 0.030 0.000 1.859 300 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 300 A C 2.106 179.701 177.584 0.018 0.000 1.198 300 A CA 1.890 53.938 52.037 0.017 0.000 0.629 300 A CB -0.812 18.195 19.000 0.012 0.000 0.830 300 A HN 0.469 nan 8.150 nan 0.000 0.446 301 R N -0.679 119.836 120.500 0.024 0.000 2.241 301 R HA -0.016 4.324 4.340 -0.000 0.000 0.224 301 R C 1.980 178.294 176.300 0.023 0.000 1.101 301 R CA 0.875 56.989 56.100 0.023 0.000 0.995 301 R CB -0.340 29.977 30.300 0.028 0.000 0.870 301 R HN 0.527 nan 8.270 nan 0.000 0.463 302 A N 0.059 122.895 122.820 0.026 0.000 2.218 302 A HA 0.234 4.553 4.320 -0.000 0.000 0.209 302 A C 1.359 178.954 177.584 0.019 0.000 1.168 302 A CA 0.682 52.734 52.037 0.025 0.000 0.804 302 A CB 0.176 19.195 19.000 0.030 0.000 0.834 302 A HN 0.388 nan 8.150 nan 0.000 0.482 303 G N -0.846 107.964 108.800 0.016 0.000 2.137 303 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.237 303 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.237 303 G C 0.117 175.023 174.900 0.011 0.000 1.002 303 G CA 0.032 45.139 45.100 0.011 0.000 0.702 303 G HN 0.780 nan 8.290 nan 0.000 0.515 304 V N 1.487 121.409 119.914 0.014 0.000 2.740 304 V HA 0.468 4.588 4.120 -0.000 0.000 0.303 304 V C 1.520 177.621 176.094 0.013 0.000 1.054 304 V CA 0.246 62.556 62.300 0.015 0.000 1.106 304 V CB 1.292 33.127 31.823 0.020 0.000 0.957 304 V HN 1.080 nan 8.190 nan 0.000 0.486 305 S N 4.919 120.627 115.700 0.013 0.000 2.589 305 S HA 0.234 4.704 4.470 -0.000 0.000 0.265 305 S C 1.155 175.763 174.600 0.013 0.000 1.342 305 S CA -0.627 57.579 58.200 0.010 0.000 1.005 305 S CB 0.561 63.767 63.200 0.010 0.000 0.909 305 S HN 0.435 nan 8.310 nan 0.000 0.555 306 I N 1.926 122.500 120.570 0.007 0.000 2.163 306 I HA -0.069 4.101 4.170 -0.000 0.000 0.243 306 I C -0.316 175.816 176.117 0.026 0.000 1.085 306 I CA 0.915 62.219 61.300 0.006 0.000 1.347 306 I CB -2.901 35.096 38.000 -0.006 0.000 1.044 306 I HN 0.605 nan 8.210 nan 0.000 0.408 307 P HA -0.139 nan 4.420 nan 0.000 0.221 307 P C 1.398 178.722 177.300 0.041 0.000 1.150 307 P CA 1.403 64.523 63.100 0.033 0.000 0.800 307 P CB -0.013 31.700 31.700 0.021 0.000 0.787 308 E N -0.176 120.045 120.200 0.036 0.000 2.112 308 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 308 E C 2.256 178.892 176.600 0.061 0.000 0.979 308 E CA 0.588 57.009 56.400 0.036 0.000 0.814 308 E CB -0.325 29.389 29.700 0.023 0.000 0.762 308 E HN 0.274 nan 8.360 nan 0.000 0.460 309 I N 0.747 121.363 120.570 0.078 0.000 2.361 309 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 309 I C 2.432 178.705 176.117 0.261 0.000 1.133 309 I CA 1.089 62.470 61.300 0.134 0.000 1.413 309 I CB -0.151 37.902 38.000 0.088 0.000 1.073 309 I HN 0.149 nan 8.210 nan 0.000 0.424 310 M N -0.503 119.225 119.600 0.215 0.000 2.193 310 M HA -0.162 4.318 4.480 -0.000 0.000 0.265 310 M C 2.361 178.759 176.300 0.164 0.000 1.071 310 M CA 1.386 56.868 55.300 0.304 0.000 1.140 310 M CB -0.271 32.448 32.600 0.199 0.000 1.369 310 M HN 0.136 nan 8.290 nan 0.000 0.423 311 Q N 0.067 119.914 119.800 0.079 0.000 2.170 311 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 311 Q C 2.017 177.998 176.000 -0.032 0.000 0.976 311 Q CA 1.786 57.597 55.803 0.014 0.000 0.858 311 Q CB -0.118 28.627 28.738 0.011 0.000 0.907 311 Q HN 0.566 nan 8.270 nan 0.000 0.433 312 A N -0.490 122.326 122.820 -0.007 0.000 1.898 312 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 312 A C 1.944 179.412 177.584 -0.194 0.000 1.181 312 A CA 1.602 53.601 52.037 -0.063 0.000 0.620 312 A CB -0.468 18.529 19.000 -0.005 0.000 0.819 312 A HN 0.422 nan 8.150 nan 0.000 0.442 313 G N -2.291 106.320 108.800 -0.316 0.000 3.393 313 G HA2 0.413 4.372 3.960 -0.000 0.000 0.255 313 G HA3 0.413 4.372 3.960 -0.000 0.000 0.255 313 G C 0.965 175.220 174.900 -1.075 0.000 1.097 313 G CA 0.459 44.977 45.100 -0.970 0.000 0.780 313 G HN 1.551 nan 8.290 nan 0.000 0.540 314 G N -0.608 107.888 108.800 -0.506 0.000 2.198 314 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 314 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 314 G C 0.389 175.126 174.900 -0.272 0.000 1.025 314 G CA 0.082 44.973 45.100 -0.349 0.000 0.769 314 G HN 0.283 nan 8.290 nan 0.000 0.507 315 W N -1.416 119.873 121.300 -0.018 0.000 2.298 315 W HA 0.676 5.336 4.660 -0.000 0.000 0.358 315 W C 1.070 177.576 176.519 -0.021 0.000 1.241 315 W CA 0.262 57.594 57.345 -0.022 0.000 1.385 315 W CB 1.056 30.497 29.460 -0.032 0.000 1.225 315 W HN 0.019 nan 8.180 nan 0.000 0.654 316 T N -0.074 114.620 114.554 0.234 0.000 2.992 316 T HA -0.010 4.340 4.350 -0.000 0.000 0.255 316 T C 0.157 174.904 174.700 0.077 0.000 0.938 316 T CA 0.013 62.183 62.100 0.117 0.000 0.895 316 T CB 0.367 69.281 68.868 0.077 0.000 1.221 316 T HN 0.308 nan 8.240 nan 0.000 0.512 317 N N 0.059 118.799 118.700 0.066 0.000 2.671 317 N HA 0.394 5.134 4.740 -0.000 0.000 0.303 317 N C 0.744 176.217 175.510 -0.062 0.000 1.277 317 N CA -0.443 52.605 53.050 -0.003 0.000 0.933 317 N CB 1.447 39.921 38.487 -0.021 0.000 1.190 317 N HN -0.197 nan 8.380 nan 0.000 0.600 318 V N 0.411 120.260 119.914 -0.108 0.000 3.621 318 V HA 0.149 4.269 4.120 -0.000 0.000 0.263 318 V C 1.618 177.554 176.094 -0.263 0.000 1.272 318 V CA 0.129 62.323 62.300 -0.176 0.000 1.080 318 V CB -0.990 30.762 31.823 -0.119 0.000 0.816 318 V HN 0.614 nan 8.190 nan 0.000 0.451 319 N N 1.383 119.951 118.700 -0.221 0.000 2.073 319 N HA -0.234 4.506 4.740 -0.000 0.000 0.199 319 N C 1.601 176.899 175.510 -0.353 0.000 1.023 319 N CA 2.270 55.179 53.050 -0.235 0.000 0.880 319 N CB -0.295 38.091 38.487 -0.169 0.000 1.052 319 N HN 0.476 nan 8.380 nan 0.000 0.449 320 I N -0.699 119.561 120.570 -0.516 0.000 2.546 320 I HA -0.172 3.998 4.170 -0.000 0.000 0.255 320 I C 1.739 177.280 176.117 -0.960 0.000 1.163 320 I CA 0.354 61.199 61.300 -0.758 0.000 1.457 320 I CB -0.031 37.482 38.000 -0.813 0.000 1.092 320 I HN 0.029 nan 8.210 nan 0.000 0.434 321 V N 0.530 119.902 119.914 -0.903 0.000 2.261 321 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 321 V C 2.517 178.400 176.094 -0.351 0.000 1.047 321 V CA 1.558 63.452 62.300 -0.677 0.000 1.015 321 V CB -0.529 30.967 31.823 -0.544 0.000 0.642 321 V HN 0.363 nan 8.190 nan 0.000 0.446 322 M N 0.077 119.498 119.600 -0.298 0.000 2.279 322 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 322 M C 2.050 178.255 176.300 -0.159 0.000 1.062 322 M CA 1.285 56.477 55.300 -0.180 0.000 1.099 322 M CB -1.786 30.721 32.600 -0.154 0.000 1.394 322 M HN 0.452 nan 8.290 nan 0.000 0.426 323 N N 0.466 119.021 118.700 -0.241 0.000 2.062 323 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 323 N C 1.680 177.163 175.510 -0.045 0.000 1.042 323 N CA 1.368 54.309 53.050 -0.183 0.000 0.845 323 N CB -0.320 37.986 38.487 -0.301 0.000 1.024 323 N HN 0.467 nan 8.380 nan 0.000 0.424 324 Y N 0.430 120.653 120.300 -0.128 0.000 2.736 324 Y HA -0.050 4.499 4.550 -0.000 0.000 0.298 324 Y C 0.576 176.433 175.900 -0.072 0.000 1.156 324 Y CA -0.526 57.519 58.100 -0.091 0.000 1.384 324 Y CB 0.203 38.609 38.460 -0.090 0.000 0.976 324 Y HN 0.041 nan 8.280 nan 0.000 0.556 325 I N 0.342 120.948 120.570 0.060 0.000 2.488 325 I HA 0.190 4.360 4.170 -0.000 0.000 0.299 325 I C 0.838 176.962 176.117 0.013 0.000 0.984 325 I CA -0.103 61.212 61.300 0.025 0.000 1.250 325 I CB 1.802 39.795 38.000 -0.011 0.000 1.389 325 I HN 0.133 nan 8.210 nan 0.000 0.488 326 R N 3.492 124.000 120.500 0.013 0.000 2.230 326 R HA 0.078 4.418 4.340 -0.000 0.000 0.165 326 R C 0.392 176.698 176.300 0.010 0.000 0.665 326 R CA -0.075 56.030 56.100 0.008 0.000 1.065 326 R CB -0.415 29.892 30.300 0.010 0.000 1.439 326 R HN 0.706 nan 8.270 nan 0.000 0.460 327 N N 1.049 119.757 118.700 0.014 0.000 1.097 327 N HA -0.300 4.440 4.740 -0.000 0.000 0.121 327 N C -0.010 175.509 175.510 0.015 0.000 0.565 327 N CA 1.881 54.940 53.050 0.016 0.000 0.824 327 N CB -1.054 37.441 38.487 0.013 0.000 1.291 327 N HN 0.264 nan 8.380 nan 0.000 0.707 328 L N 1.114 122.345 121.223 0.014 0.000 2.506 328 L HA -0.006 4.334 4.340 -0.000 0.000 0.281 328 L C 1.268 178.144 176.870 0.010 0.000 1.228 328 L CA 0.595 55.442 54.840 0.013 0.000 0.850 328 L CB 0.122 42.187 42.059 0.011 0.000 1.110 328 L HN 0.455 nan 8.230 nan 0.000 0.496 329 D N -0.689 119.717 120.400 0.010 0.000 2.218 329 D HA 0.032 4.671 4.640 -0.000 0.000 0.307 329 D C 1.361 177.665 176.300 0.008 0.000 1.086 329 D CA 0.226 54.230 54.000 0.008 0.000 0.886 329 D CB 0.578 41.383 40.800 0.009 0.000 1.645 329 D HN 0.525 nan 8.370 nan 0.000 0.523 330 S N 1.398 117.104 115.700 0.009 0.000 2.288 330 S HA -0.074 4.396 4.470 -0.000 0.000 0.174 330 S C 1.698 176.302 174.600 0.007 0.000 1.328 330 S CA 0.641 58.846 58.200 0.008 0.000 2.112 330 S CB -0.259 62.947 63.200 0.010 0.000 0.609 330 S HN 0.185 nan 8.310 nan 0.000 0.358 331 E N 0.827 121.031 120.200 0.007 0.000 2.160 331 E HA -0.032 4.317 4.350 -0.000 0.000 0.195 331 E C 0.203 176.807 176.600 0.006 0.000 0.991 331 E CA 0.892 57.296 56.400 0.006 0.000 0.810 331 E CB -0.409 29.295 29.700 0.006 0.000 0.742 331 E HN 0.494 nan 8.360 nan 0.000 0.466 332 T N -1.303 113.255 114.554 0.007 0.000 0.541 332 T HA -0.150 4.200 4.350 -0.000 0.000 0.774 332 T C 0.364 175.068 174.700 0.006 0.000 0.992 332 T CA 0.463 62.566 62.100 0.006 0.000 4.077 332 T CB -0.660 68.211 68.868 0.005 0.000 2.303 332 T HN 0.495 nan 8.240 nan 0.000 0.398 333 G N -0.412 108.392 108.800 0.005 0.000 3.364 333 G HA2 0.794 4.754 3.960 -0.000 0.000 0.191 333 G HA3 0.794 4.754 3.960 -0.000 0.000 0.191 333 G C 0.876 175.778 174.900 0.003 0.000 1.352 333 G CA 0.921 46.023 45.100 0.005 0.000 0.758 333 G HN 2.033 nan 8.290 nan 0.000 0.730 334 A N -0.577 122.244 122.820 0.002 0.000 5.195 334 A HA -0.307 4.013 4.320 -0.000 0.000 0.339 334 A C 2.093 179.676 177.584 -0.001 0.000 1.740 334 A CA 3.107 55.144 52.037 -0.000 0.000 0.704 334 A CB -1.429 17.570 19.000 -0.002 0.000 1.441 334 A HN 0.668 nan 8.150 nan 0.000 0.397 335 M N -1.192 118.407 119.600 -0.001 0.000 2.175 335 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 335 M C 2.296 178.596 176.300 -0.001 0.000 1.063 335 M CA 1.955 57.254 55.300 -0.002 0.000 1.119 335 M CB -1.534 31.065 32.600 -0.003 0.000 1.377 335 M HN 0.525 nan 8.290 nan 0.000 0.415 336 V N 0.556 120.470 119.914 0.000 0.000 2.233 336 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 336 V C 2.508 178.603 176.094 0.001 0.000 1.050 336 V CA 1.837 64.137 62.300 0.001 0.000 1.010 336 V CB -0.628 31.196 31.823 0.002 0.000 0.637 336 V HN 0.439 nan 8.190 nan 0.000 0.444 337 R N -0.611 119.890 120.500 0.002 0.000 2.113 337 R HA -0.202 4.138 4.340 -0.000 0.000 0.244 337 R C 2.300 178.601 176.300 0.002 0.000 1.142 337 R CA 1.670 57.771 56.100 0.002 0.000 0.953 337 R CB -0.679 29.623 30.300 0.003 0.000 0.860 337 R HN 0.332 nan 8.270 nan 0.000 0.438 338 L N 1.168 122.392 121.223 0.001 0.000 1.989 338 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 338 L C 2.218 179.088 176.870 0.000 0.000 1.071 338 L CA 1.759 56.599 54.840 0.000 0.000 0.749 338 L CB -0.812 41.247 42.059 -0.000 0.000 0.890 338 L HN 0.301 nan 8.230 nan 0.000 0.431 339 L N -0.229 120.994 121.223 -0.000 0.000 1.994 339 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 339 L C 1.715 178.585 176.870 0.000 0.000 1.071 339 L CA 1.098 55.938 54.840 -0.000 0.000 0.745 339 L CB -0.304 41.755 42.059 -0.000 0.000 0.892 339 L HN 0.305 nan 8.230 nan 0.000 0.431 340 E N 0.681 120.881 120.200 0.001 0.000 2.385 340 E HA -0.068 4.282 4.350 -0.000 0.000 0.201 340 E C -0.071 176.529 176.600 0.001 0.000 1.250 340 E CA -0.290 56.111 56.400 0.001 0.000 1.104 340 E CB -0.476 29.225 29.700 0.001 0.000 1.174 340 E HN 0.344 nan 8.360 nan 0.000 0.461 341 D N 0.000 120.401 120.400 0.001 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 54.001 54.000 0.001 0.000 0.868 341 D CB 0.000 40.800 40.800 0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683