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 3mgv_1_C 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 0.000 174.603 174.600 0.006 0.000 1.055 20 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 20 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 21 D N 1.791 122.198 120.400 0.010 0.000 2.348 21 D HA 0.182 4.822 4.640 0.000 0.000 0.211 21 D C 1.529 177.843 176.300 0.024 0.000 0.998 21 D CA 0.362 54.373 54.000 0.017 0.000 0.873 21 D CB 0.010 40.819 40.800 0.014 0.000 0.925 21 D HN 0.303 nan 8.370 nan 0.000 0.524 22 E N 0.681 120.893 120.200 0.021 0.000 2.070 22 E HA -0.190 4.160 4.350 0.000 0.000 0.197 22 E C 2.413 179.037 176.600 0.039 0.000 1.004 22 E CA 1.253 57.669 56.400 0.026 0.000 0.805 22 E CB -0.461 29.250 29.700 0.019 0.000 0.744 22 E HN 0.379 nan 8.360 nan 0.000 0.451 23 V N 0.816 120.755 119.914 0.041 0.000 2.358 23 V HA -0.206 3.914 4.120 0.000 0.000 0.246 23 V C 2.497 178.642 176.094 0.084 0.000 1.047 23 V CA 2.162 64.506 62.300 0.072 0.000 1.035 23 V CB -0.395 31.479 31.823 0.085 0.000 0.658 23 V HN 0.052 nan 8.190 nan 0.000 0.452 24 R N 1.317 121.856 120.500 0.065 0.000 2.091 24 R HA -0.186 4.154 4.340 0.000 0.000 0.238 24 R C 2.421 178.752 176.300 0.052 0.000 1.136 24 R CA 2.517 58.649 56.100 0.054 0.000 0.959 24 R CB -0.730 29.592 30.300 0.038 0.000 0.856 24 R HN 0.708 nan 8.270 nan 0.000 0.437 25 K N -0.089 120.341 120.400 0.049 0.000 2.057 25 K HA -0.103 4.217 4.320 0.000 0.000 0.206 25 K C 1.679 178.321 176.600 0.070 0.000 1.050 25 K CA 1.756 58.075 56.287 0.053 0.000 0.935 25 K CB -0.155 32.371 32.500 0.043 0.000 0.715 25 K HN 0.184 nan 8.250 nan 0.000 0.439 26 N N 0.987 119.731 118.700 0.074 0.000 2.094 26 N HA -0.185 4.555 4.740 0.000 0.000 0.191 26 N C 1.817 177.396 175.510 0.115 0.000 1.023 26 N CA 1.482 54.586 53.050 0.090 0.000 0.857 26 N CB -0.236 38.303 38.487 0.086 0.000 1.013 26 N HN 0.253 nan 8.380 nan 0.000 0.426 27 L N 0.524 121.811 121.223 0.107 0.000 2.093 27 L HA -0.052 4.288 4.340 0.000 0.000 0.208 27 L C 2.385 179.344 176.870 0.149 0.000 1.085 27 L CA 0.677 55.589 54.840 0.121 0.000 0.755 27 L CB -0.313 41.788 42.059 0.070 0.000 0.904 27 L HN 0.135 nan 8.230 nan 0.000 0.435 28 M N -0.596 119.073 119.600 0.115 0.000 2.117 28 M HA -0.206 4.274 4.480 0.000 0.000 0.262 28 M C 1.781 178.192 176.300 0.185 0.000 1.065 28 M CA 1.607 56.989 55.300 0.136 0.000 1.114 28 M CB -1.109 31.541 32.600 0.084 0.000 1.361 28 M HN 0.212 nan 8.290 nan 0.000 0.408 29 D N 0.479 120.966 120.400 0.146 0.000 2.123 29 D HA -0.123 4.517 4.640 0.000 0.000 0.196 29 D C 2.106 178.513 176.300 0.178 0.000 0.992 29 D CA 1.218 55.300 54.000 0.138 0.000 0.833 29 D CB -0.257 40.609 40.800 0.110 0.000 0.954 29 D HN 0.362 nan 8.370 nan 0.000 0.455 30 M N -0.547 119.192 119.600 0.231 0.000 2.080 30 M HA -0.162 4.318 4.480 0.000 0.000 0.260 30 M C 2.188 178.683 176.300 0.325 0.000 1.068 30 M CA 1.204 56.709 55.300 0.342 0.000 1.109 30 M CB -0.360 32.480 32.600 0.400 0.000 1.342 30 M HN -0.001 nan 8.290 nan 0.000 0.405 31 F N 0.856 120.871 119.950 0.110 0.000 2.102 31 F HA -0.220 4.307 4.527 0.000 0.000 0.298 31 F C 2.709 178.503 175.800 -0.010 0.000 1.105 31 F CA 1.682 59.673 58.000 -0.016 0.000 1.239 31 F CB -0.322 38.654 39.000 -0.040 0.000 0.991 31 F HN -0.009 nan 8.300 nan 0.000 0.474 32 R N 0.365 120.925 120.500 0.100 0.000 2.081 32 R HA -0.156 4.184 4.340 0.000 0.000 0.235 32 R C 0.288 176.536 176.300 -0.088 0.000 1.131 32 R CA 1.969 58.068 56.100 -0.000 0.000 0.960 32 R CB -0.646 29.714 30.300 0.101 0.000 0.856 32 R HN 0.243 nan 8.270 nan 0.000 0.436 33 D N 0.686 121.081 120.400 -0.009 0.000 2.895 33 D HA 0.032 4.672 4.640 0.000 0.000 0.258 33 D C 1.050 177.383 176.300 0.055 0.000 1.311 33 D CA -0.070 53.928 54.000 -0.002 0.000 0.843 33 D CB 0.343 41.155 40.800 0.020 0.000 1.055 33 D HN 0.401 nan 8.370 nan 0.000 0.486 34 R N 0.012 120.507 120.500 -0.008 0.000 2.241 34 R HA -0.080 4.260 4.340 0.000 0.000 0.224 34 R C 1.099 177.577 176.300 0.297 0.000 1.101 34 R CA 0.774 56.974 56.100 0.166 0.000 0.995 34 R CB -0.260 29.773 30.300 -0.446 0.000 0.870 34 R HN 0.149 nan 8.270 nan 0.000 0.463 35 Q N 0.511 120.355 119.800 0.073 0.000 2.515 35 Q HA 0.084 4.424 4.340 0.000 0.000 0.212 35 Q C 1.735 177.745 176.000 0.016 0.000 0.970 35 Q CA 0.674 56.517 55.803 0.067 0.000 0.941 35 Q CB 0.335 29.068 28.738 -0.010 0.000 0.998 35 Q HN 0.540 nan 8.270 nan 0.000 0.518 36 A N 0.248 123.028 122.820 -0.067 0.000 2.125 36 A HA -0.040 4.280 4.320 0.000 0.000 0.219 36 A C 0.400 177.576 177.584 -0.681 0.000 1.156 36 A CA 0.891 52.686 52.037 -0.403 0.000 0.671 36 A CB 0.052 18.699 19.000 -0.589 0.000 0.794 36 A HN 0.208 nan 8.150 nan 0.000 0.459 37 F N -1.512 118.517 119.950 0.131 0.000 2.563 37 F HA 0.467 4.994 4.527 0.000 0.000 0.316 37 F C 0.741 176.603 175.800 0.103 0.000 1.076 37 F CA -0.755 57.240 58.000 -0.008 0.000 0.921 37 F CB 1.637 40.408 39.000 -0.383 0.000 1.209 37 F HN -0.081 nan 8.300 nan 0.000 0.462 38 S N 1.097 116.937 115.700 0.233 0.000 2.563 38 S HA -0.046 4.424 4.470 0.000 0.000 0.284 38 S C 1.332 176.085 174.600 0.253 0.000 1.331 38 S CA -0.144 58.172 58.200 0.193 0.000 1.047 38 S CB 0.772 64.072 63.200 0.166 0.000 0.859 38 S HN 0.864 nan 8.310 nan 0.000 0.514 39 E N 1.927 122.224 120.200 0.161 0.000 2.130 39 E HA -0.234 4.116 4.350 0.000 0.000 0.196 39 E C 1.366 178.005 176.600 0.065 0.000 0.998 39 E CA 1.656 58.121 56.400 0.109 0.000 0.806 39 E CB -0.109 29.528 29.700 -0.105 0.000 0.738 39 E HN 0.812 nan 8.360 nan 0.000 0.459 40 H N -0.764 118.383 119.070 0.129 0.000 2.423 40 H HA -0.042 4.514 4.556 0.000 0.000 0.297 40 H C 2.176 177.533 175.328 0.048 0.000 1.075 40 H CA 1.679 57.775 56.048 0.079 0.000 1.342 40 H CB -0.257 29.538 29.762 0.054 0.000 1.395 40 H HN 0.202 nan 8.280 nan 0.000 0.530 41 T N 0.093 114.723 114.554 0.126 0.000 2.701 41 T HA -0.161 4.189 4.350 0.000 0.000 0.263 41 T C 1.889 176.513 174.700 -0.128 0.000 1.040 41 T CA 1.137 63.199 62.100 -0.063 0.000 1.147 41 T CB -0.474 68.301 68.868 -0.155 0.000 0.865 41 T HN 0.425 nan 8.240 nan 0.000 0.426 42 W N 2.420 123.733 121.300 0.023 0.000 2.318 42 W HA -0.180 4.480 4.660 0.000 0.000 0.313 42 W C 2.513 179.036 176.519 0.006 0.000 1.221 42 W CA 1.376 58.724 57.345 0.004 0.000 1.266 42 W CB -0.255 29.221 29.460 0.027 0.000 1.150 42 W HN 0.343 nan 8.180 nan 0.000 0.496 43 K N -0.624 119.920 120.400 0.241 0.000 2.063 43 K HA -0.206 4.114 4.320 0.000 0.000 0.208 43 K C 1.802 178.460 176.600 0.096 0.000 1.048 43 K CA 1.805 58.185 56.287 0.154 0.000 0.928 43 K CB -0.645 31.939 32.500 0.140 0.000 0.713 43 K HN 0.019 nan 8.250 nan 0.000 0.442 44 M N 1.206 120.843 119.600 0.062 0.000 2.200 44 M HA -0.022 4.458 4.480 0.000 0.000 0.265 44 M C 2.237 178.516 176.300 -0.036 0.000 1.066 44 M CA 1.002 56.303 55.300 0.000 0.000 1.127 44 M CB -1.022 31.566 32.600 -0.021 0.000 1.379 44 M HN 0.321 nan 8.290 nan 0.000 0.420 45 L N 0.503 121.704 121.223 -0.038 0.000 2.012 45 L HA -0.217 4.123 4.340 0.000 0.000 0.210 45 L C 2.144 179.035 176.870 0.036 0.000 1.073 45 L CA 1.849 56.664 54.840 -0.041 0.000 0.748 45 L CB -0.737 41.265 42.059 -0.094 0.000 0.891 45 L HN 0.280 nan 8.230 nan 0.000 0.431 46 L N -0.656 120.621 121.223 0.091 0.000 2.056 46 L HA -0.199 4.141 4.340 0.000 0.000 0.207 46 L C 2.836 179.735 176.870 0.048 0.000 1.078 46 L CA 1.364 56.256 54.840 0.087 0.000 0.749 46 L CB -0.659 41.464 42.059 0.107 0.000 0.901 46 L HN 0.312 nan 8.230 nan 0.000 0.433 47 S N -0.261 115.460 115.700 0.036 0.000 2.356 47 S HA -0.149 4.321 4.470 0.000 0.000 0.223 47 S C 1.990 176.594 174.600 0.006 0.000 1.032 47 S CA 1.359 59.575 58.200 0.027 0.000 1.005 47 S CB -0.145 63.069 63.200 0.023 0.000 0.867 47 S HN 0.170 nan 8.310 nan 0.000 0.449 48 V N 1.149 121.014 119.914 -0.081 0.000 2.295 48 V HA -0.209 3.911 4.120 0.000 0.000 0.246 48 V C 2.698 178.846 176.094 0.091 0.000 1.049 48 V CA 1.888 64.101 62.300 -0.145 0.000 1.024 48 V CB -1.068 30.585 31.823 -0.282 0.000 0.648 48 V HN 0.675 nan 8.190 nan 0.000 0.447 49 C N -0.343 119.012 119.300 0.092 0.000 2.413 49 C HA -0.168 4.292 4.460 0.000 0.000 0.277 49 C C 2.907 177.924 174.990 0.044 0.000 1.265 49 C CA 1.066 60.168 59.018 0.141 0.000 1.752 49 C CB -1.220 26.584 27.740 0.107 0.000 1.998 49 C HN 0.504 nan 8.230 nan 0.000 0.489 50 R N 0.353 120.867 120.500 0.023 0.000 2.073 50 R HA -0.135 4.205 4.340 0.000 0.000 0.234 50 R C 2.552 178.899 176.300 0.078 0.000 1.134 50 R CA 1.699 57.795 56.100 -0.006 0.000 0.952 50 R CB -0.628 29.680 30.300 0.014 0.000 0.850 50 R HN 0.543 nan 8.270 nan 0.000 0.433 51 S N 0.530 116.353 115.700 0.204 0.000 2.359 51 S HA -0.196 4.274 4.470 0.000 0.000 0.224 51 S C 1.643 176.508 174.600 0.442 0.000 1.035 51 S CA 1.203 59.629 58.200 0.376 0.000 1.018 51 S CB -0.331 63.199 63.200 0.550 0.000 0.876 51 S HN 0.617 nan 8.310 nan 0.000 0.448 52 W N 1.887 123.256 121.300 0.115 0.000 2.379 52 W HA -0.091 4.569 4.660 0.000 0.000 0.307 52 W C 2.256 178.784 176.519 0.016 0.000 1.200 52 W CA 1.238 58.466 57.345 -0.195 0.000 1.297 52 W CB -0.768 28.520 29.460 -0.288 0.000 1.140 52 W HN 0.456 nan 8.180 nan 0.000 0.507 53 A N 1.393 124.085 122.820 -0.215 0.000 1.877 53 A HA -0.089 4.231 4.320 0.000 0.000 0.216 53 A C 2.202 179.614 177.584 -0.286 0.000 1.186 53 A CA 2.703 54.456 52.037 -0.474 0.000 0.620 53 A CB -1.394 17.146 19.000 -0.767 0.000 0.822 53 A HN 0.371 nan 8.150 nan 0.000 0.443 54 A N -1.327 121.417 122.820 -0.126 0.000 1.865 54 A HA -0.226 4.094 4.320 0.000 0.000 0.217 54 A C 2.048 179.606 177.584 -0.043 0.000 1.191 54 A CA 1.712 53.712 52.037 -0.061 0.000 0.623 54 A CB -1.108 17.907 19.000 0.026 0.000 0.826 54 A HN 0.890 nan 8.150 nan 0.000 0.444 55 W N 0.017 121.232 121.300 -0.140 0.000 2.338 55 W HA -0.242 4.418 4.660 0.000 0.000 0.304 55 W C 2.353 178.712 176.519 -0.267 0.000 1.212 55 W CA 1.882 59.120 57.345 -0.177 0.000 1.264 55 W CB -0.578 28.882 29.460 0.000 0.000 1.142 55 W HN 0.372 nan 8.180 nan 0.000 0.512 56 C N 0.897 120.072 119.300 -0.208 0.000 2.432 56 C HA -0.203 4.257 4.460 0.000 0.000 0.277 56 C C 2.868 177.635 174.990 -0.372 0.000 1.249 56 C CA 1.660 60.426 59.018 -0.419 0.000 1.725 56 C CB -1.321 26.109 27.740 -0.517 0.000 2.028 56 C HN 0.395 nan 8.230 nan 0.000 0.477 57 K N 0.539 120.773 120.400 -0.277 0.000 2.063 57 K HA -0.197 4.123 4.320 0.000 0.000 0.208 57 K C 1.971 178.425 176.600 -0.242 0.000 1.048 57 K CA 1.530 57.692 56.287 -0.209 0.000 0.928 57 K CB -0.496 31.905 32.500 -0.166 0.000 0.713 57 K HN 0.403 nan 8.250 nan 0.000 0.442 58 L N 1.649 122.689 121.223 -0.304 0.000 2.141 58 L HA -0.108 4.232 4.340 0.000 0.000 0.209 58 L C 0.757 177.379 176.870 -0.413 0.000 1.094 58 L CA 1.860 56.504 54.840 -0.326 0.000 0.763 58 L CB -0.374 41.482 42.059 -0.339 0.000 0.908 58 L HN 0.205 nan 8.230 nan 0.000 0.437 59 N N -0.363 117.976 118.700 -0.603 0.000 2.203 59 N HA 0.054 4.795 4.740 0.000 0.000 0.207 59 N C -0.155 175.125 175.510 -0.383 0.000 1.130 59 N CA 0.185 52.868 53.050 -0.612 0.000 0.861 59 N CB 0.065 37.876 38.487 -1.128 0.000 1.005 59 N HN 0.274 nan 8.380 nan 0.000 0.507 60 N N 1.590 120.118 118.700 -0.287 0.000 2.727 60 N HA -0.194 4.546 4.740 0.000 0.000 0.251 60 N C -1.445 173.982 175.510 -0.137 0.000 1.040 60 N CA 0.519 53.467 53.050 -0.170 0.000 0.712 60 N CB -0.506 37.906 38.487 -0.124 0.000 0.912 60 N HN 0.166 nan 8.380 nan 0.000 0.545 61 R N 0.445 120.848 120.500 -0.161 0.000 2.740 61 R HA 0.361 4.701 4.340 0.000 0.000 0.282 61 R C 0.164 176.458 176.300 -0.009 0.000 0.969 61 R CA -0.866 55.196 56.100 -0.063 0.000 0.918 61 R CB 0.836 31.120 30.300 -0.028 0.000 1.175 61 R HN 0.296 nan 8.270 nan 0.000 0.464 62 K N 2.564 123.001 120.400 0.062 0.000 2.339 62 K HA 0.072 4.392 4.320 0.000 0.000 0.286 62 K C 0.899 177.617 176.600 0.196 0.000 1.050 62 K CA -0.352 55.998 56.287 0.105 0.000 0.956 62 K CB 0.541 33.080 32.500 0.064 0.000 0.990 62 K HN 0.718 nan 8.250 nan 0.000 0.475 63 W N 5.543 126.885 121.300 0.071 0.000 2.770 63 W HA 0.086 4.746 4.660 0.000 0.000 0.256 63 W C -0.810 176.112 176.519 0.671 0.000 1.291 63 W CA -0.225 57.227 57.345 0.177 0.000 1.396 63 W CB -0.069 29.318 29.460 -0.121 0.000 1.114 63 W HN 0.404 nan 8.180 nan 0.000 0.637 64 F N 2.980 122.663 119.950 -0.444 0.000 2.722 64 F HA 0.437 4.964 4.527 0.000 0.000 0.336 64 F C -2.631 172.969 175.800 -0.335 0.000 1.216 64 F CA -1.983 55.691 58.000 -0.544 0.000 1.065 64 F CB 0.892 39.077 39.000 -1.359 0.000 1.325 64 F HN -0.377 nan 8.300 nan 0.000 0.524 65 P HA 0.314 nan 4.420 nan 0.000 0.271 65 P C -0.949 176.399 177.300 0.080 0.000 1.216 65 P CA -0.287 62.511 63.100 -0.503 0.000 0.776 65 P CB 0.961 32.427 31.700 -0.391 0.000 0.881 66 A N 2.225 125.303 122.820 0.431 0.000 2.492 66 A HA 0.121 4.442 4.320 0.000 0.000 0.254 66 A C 0.446 178.101 177.584 0.118 0.000 1.091 66 A CA -0.208 52.022 52.037 0.321 0.000 0.768 66 A CB -0.396 18.584 19.000 -0.033 0.000 1.028 66 A HN 0.635 nan 8.150 nan 0.000 0.498 67 E N 3.799 124.117 120.200 0.197 0.000 2.249 67 E HA 0.291 4.641 4.350 0.000 0.000 0.280 67 E C -1.849 174.815 176.600 0.107 0.000 1.016 67 E CA -1.912 54.558 56.400 0.117 0.000 0.830 67 E CB 1.031 30.810 29.700 0.132 0.000 1.081 67 E HN 0.368 nan 8.360 nan 0.000 0.395 68 P HA -0.232 nan 4.420 nan 0.000 0.216 68 P C 0.644 177.988 177.300 0.073 0.000 1.157 68 P CA 1.255 64.370 63.100 0.025 0.000 0.880 68 P CB 0.224 31.930 31.700 0.010 0.000 0.791 69 E N -0.503 119.757 120.200 0.100 0.000 2.118 69 E HA -0.176 4.174 4.350 0.000 0.000 0.195 69 E C 1.576 178.300 176.600 0.206 0.000 0.992 69 E CA 1.167 57.643 56.400 0.127 0.000 0.804 69 E CB -0.816 28.954 29.700 0.116 0.000 0.741 69 E HN 0.386 nan 8.360 nan 0.000 0.458 70 D N 0.273 120.842 120.400 0.282 0.000 2.123 70 D HA -0.079 4.561 4.640 0.000 0.000 0.200 70 D C 2.203 178.793 176.300 0.484 0.000 0.976 70 D CA 0.563 54.854 54.000 0.486 0.000 0.831 70 D CB -0.225 40.922 40.800 0.578 0.000 0.974 70 D HN 0.011 nan 8.370 nan 0.000 0.469 71 V N 1.335 121.434 119.914 0.308 0.000 2.332 71 V HA -0.245 3.875 4.120 0.000 0.000 0.248 71 V C 2.589 178.740 176.094 0.094 0.000 1.055 71 V CA 1.651 63.999 62.300 0.081 0.000 1.038 71 V CB -0.508 31.225 31.823 -0.151 0.000 0.651 71 V HN 0.130 nan 8.190 nan 0.000 0.450 72 R N 0.255 120.808 120.500 0.089 0.000 2.080 72 R HA -0.216 4.124 4.340 0.000 0.000 0.236 72 R C 2.090 178.435 176.300 0.076 0.000 1.137 72 R CA 2.332 58.469 56.100 0.063 0.000 0.943 72 R CB -0.451 29.889 30.300 0.067 0.000 0.846 72 R HN 0.514 nan 8.270 nan 0.000 0.431 73 D N -0.513 119.978 120.400 0.153 0.000 2.144 73 D HA -0.203 4.437 4.640 0.000 0.000 0.199 73 D C 1.644 177.951 176.300 0.012 0.000 0.984 73 D CA 1.140 55.261 54.000 0.202 0.000 0.834 73 D CB -0.476 40.609 40.800 0.474 0.000 0.955 73 D HN 0.322 nan 8.370 nan 0.000 0.465 74 Y N 1.620 121.615 120.300 -0.508 0.000 2.165 74 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 74 Y C 2.177 177.908 175.900 -0.282 0.000 1.155 74 Y CA 1.275 58.860 58.100 -0.858 0.000 1.164 74 Y CB -0.474 37.625 38.460 -0.601 0.000 0.978 74 Y HN -0.090 nan 8.280 nan 0.000 0.513 75 L N -0.648 120.450 121.223 -0.209 0.000 2.093 75 L HA -0.230 4.110 4.340 0.000 0.000 0.208 75 L C 2.484 179.214 176.870 -0.233 0.000 1.085 75 L CA 1.098 55.774 54.840 -0.273 0.000 0.755 75 L CB -0.647 41.336 42.059 -0.127 0.000 0.904 75 L HN 0.273 nan 8.230 nan 0.000 0.435 76 L N -1.180 119.978 121.223 -0.109 0.000 2.083 76 L HA -0.255 4.085 4.340 0.000 0.000 0.209 76 L C 2.686 179.527 176.870 -0.048 0.000 1.083 76 L CA 1.242 56.051 54.840 -0.053 0.000 0.752 76 L CB -0.563 41.514 42.059 0.029 0.000 0.899 76 L HN 0.290 nan 8.230 nan 0.000 0.433 77 Y N 0.529 120.735 120.300 -0.157 0.000 2.200 77 Y HA -0.199 4.352 4.550 0.000 0.000 0.290 77 Y C 2.196 177.962 175.900 -0.224 0.000 1.137 77 Y CA 1.303 59.329 58.100 -0.124 0.000 1.163 77 Y CB -0.352 38.068 38.460 -0.066 0.000 0.988 77 Y HN -0.005 nan 8.280 nan 0.000 0.518 78 L N 0.457 121.167 121.223 -0.855 0.000 2.046 78 L HA -0.248 4.092 4.340 0.000 0.000 0.208 78 L C 2.779 179.338 176.870 -0.518 0.000 1.077 78 L CA 1.940 56.248 54.840 -0.886 0.000 0.747 78 L CB -0.752 40.803 42.059 -0.842 0.000 0.896 78 L HN 0.359 nan 8.230 nan 0.000 0.432 79 Q N 0.284 119.874 119.800 -0.349 0.000 2.020 79 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 79 Q C 2.319 178.211 176.000 -0.180 0.000 0.982 79 Q CA 1.940 57.612 55.803 -0.218 0.000 0.838 79 Q CB -0.111 28.540 28.738 -0.146 0.000 0.899 79 Q HN 0.506 nan 8.270 nan 0.000 0.423 80 A N 1.204 123.933 122.820 -0.153 0.000 1.978 80 A HA -0.223 4.097 4.320 0.000 0.000 0.220 80 A C 2.092 179.609 177.584 -0.111 0.000 1.170 80 A CA 1.586 53.573 52.037 -0.083 0.000 0.636 80 A CB -0.683 18.319 19.000 0.003 0.000 0.810 80 A HN 0.407 nan 8.150 nan 0.000 0.448 81 R N -1.040 119.322 120.500 -0.230 0.000 2.189 81 R HA 0.008 4.348 4.340 0.000 0.000 0.223 81 R C 1.274 177.483 176.300 -0.152 0.000 1.092 81 R CA 1.059 57.031 56.100 -0.213 0.000 0.989 81 R CB -0.273 29.787 30.300 -0.400 0.000 0.876 81 R HN 0.818 nan 8.270 nan 0.000 0.457 82 G N 0.136 108.842 108.800 -0.157 0.000 2.144 82 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 82 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 82 G C -0.078 174.745 174.900 -0.128 0.000 0.988 82 G CA -0.115 44.915 45.100 -0.116 0.000 0.659 82 G HN 0.175 nan 8.290 nan 0.000 0.522 83 L N 0.901 122.016 121.223 -0.180 0.000 2.439 83 L HA 0.576 4.916 4.340 0.000 0.000 0.269 83 L C 1.402 178.189 176.870 -0.139 0.000 1.179 83 L CA -0.089 54.646 54.840 -0.174 0.000 0.828 83 L CB 0.860 42.763 42.059 -0.260 0.000 1.106 83 L HN 0.379 nan 8.230 nan 0.000 0.467 84 A N 2.791 125.549 122.820 -0.103 0.000 2.425 84 A HA 0.206 4.526 4.320 0.000 0.000 0.242 84 A C 1.268 178.802 177.584 -0.084 0.000 1.077 84 A CA -0.455 51.536 52.037 -0.077 0.000 0.781 84 A CB 0.531 19.501 19.000 -0.050 0.000 1.020 84 A HN 0.614 nan 8.150 nan 0.000 0.494 85 V N 1.657 121.529 119.914 -0.069 0.000 2.252 85 V HA -0.275 3.845 4.120 0.000 0.000 0.249 85 V C 2.593 178.654 176.094 -0.055 0.000 1.056 85 V CA 2.720 64.981 62.300 -0.066 0.000 1.022 85 V CB -0.810 30.982 31.823 -0.051 0.000 0.641 85 V HN 1.039 nan 8.190 nan 0.000 0.445 86 K N -0.020 120.357 120.400 -0.039 0.000 2.152 86 K HA -0.160 4.160 4.320 0.000 0.000 0.206 86 K C 2.046 178.638 176.600 -0.013 0.000 1.048 86 K CA 1.947 58.220 56.287 -0.024 0.000 0.933 86 K CB -0.588 31.902 32.500 -0.017 0.000 0.721 86 K HN 0.555 nan 8.250 nan 0.000 0.447 87 T N 0.754 115.293 114.554 -0.024 0.000 2.777 87 T HA -0.061 4.289 4.350 0.000 0.000 0.266 87 T C 1.720 176.424 174.700 0.005 0.000 1.040 87 T CA 1.524 63.626 62.100 0.003 0.000 1.141 87 T CB -0.184 68.660 68.868 -0.040 0.000 0.868 87 T HN 0.164 nan 8.240 nan 0.000 0.444 88 I N 1.025 121.539 120.570 -0.094 0.000 2.226 88 I HA -0.203 3.967 4.170 0.000 0.000 0.245 88 I C 2.780 178.878 176.117 -0.031 0.000 1.100 88 I CA 1.300 62.516 61.300 -0.140 0.000 1.374 88 I CB -0.468 37.424 38.000 -0.179 0.000 1.057 88 I HN 0.285 nan 8.210 nan 0.000 0.413 89 Q N 0.237 120.024 119.800 -0.021 0.000 2.096 89 Q HA -0.308 4.032 4.340 0.000 0.000 0.204 89 Q C 2.190 178.202 176.000 0.019 0.000 0.982 89 Q CA 1.797 57.595 55.803 -0.008 0.000 0.850 89 Q CB -0.187 28.540 28.738 -0.019 0.000 0.901 89 Q HN 0.416 nan 8.270 nan 0.000 0.422 90 Q N 0.144 119.973 119.800 0.049 0.000 2.061 90 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 90 Q C 1.706 177.740 176.000 0.058 0.000 0.984 90 Q CA 1.726 57.557 55.803 0.048 0.000 0.846 90 Q CB -0.136 28.641 28.738 0.065 0.000 0.902 90 Q HN 0.544 nan 8.270 nan 0.000 0.421 91 H N -0.379 118.688 119.070 -0.006 0.000 2.321 91 H HA -0.127 4.429 4.556 0.000 0.000 0.300 91 H C 2.147 177.477 175.328 0.003 0.000 1.087 91 H CA 1.447 57.523 56.048 0.046 0.000 1.319 91 H CB -0.082 29.746 29.762 0.110 0.000 1.379 91 H HN 0.301 nan 8.280 nan 0.000 0.501 92 L N 0.364 121.644 121.223 0.096 0.000 2.012 92 L HA -0.129 4.212 4.340 0.000 0.000 0.210 92 L C 2.716 179.559 176.870 -0.046 0.000 1.073 92 L CA 1.452 56.285 54.840 -0.011 0.000 0.748 92 L CB -0.685 41.357 42.059 -0.029 0.000 0.891 92 L HN 0.305 nan 8.230 nan 0.000 0.431 93 G N -1.382 107.399 108.800 -0.032 0.000 2.422 93 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 93 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 93 G C 1.423 176.279 174.900 -0.074 0.000 1.146 93 G CA 0.208 45.277 45.100 -0.051 0.000 0.769 93 G HN 0.336 nan 8.290 nan 0.000 0.547 94 Q N 0.021 119.775 119.800 -0.077 0.000 2.083 94 Q HA 0.108 4.448 4.340 0.000 0.000 0.198 94 Q C 2.835 178.795 176.000 -0.066 0.000 0.969 94 Q CA 0.611 56.353 55.803 -0.102 0.000 0.838 94 Q CB -0.440 28.230 28.738 -0.114 0.000 0.900 94 Q HN 0.502 nan 8.270 nan 0.000 0.436 95 L N 1.079 122.261 121.223 -0.069 0.000 2.046 95 L HA -0.223 4.117 4.340 0.000 0.000 0.208 95 L C 2.057 178.936 176.870 0.016 0.000 1.077 95 L CA 0.941 55.748 54.840 -0.056 0.000 0.747 95 L CB -0.587 41.300 42.059 -0.287 0.000 0.896 95 L HN 0.196 nan 8.230 nan 0.000 0.432 96 N N 0.165 118.827 118.700 -0.064 0.000 2.061 96 N HA -0.264 4.476 4.740 0.000 0.000 0.193 96 N C 1.833 177.356 175.510 0.023 0.000 1.030 96 N CA 1.916 54.944 53.050 -0.037 0.000 0.856 96 N CB -0.367 38.087 38.487 -0.055 0.000 1.023 96 N HN 0.380 nan 8.380 nan 0.000 0.424 97 M N 0.405 119.989 119.600 -0.027 0.000 2.086 97 M HA -0.097 4.383 4.480 0.000 0.000 0.261 97 M C 2.055 178.341 176.300 -0.023 0.000 1.067 97 M CA 1.328 56.587 55.300 -0.068 0.000 1.116 97 M CB -0.192 32.283 32.600 -0.210 0.000 1.348 97 M HN 0.125 nan 8.290 nan 0.000 0.407 98 L N -0.213 121.021 121.223 0.017 0.000 2.013 98 L HA -0.296 4.044 4.340 0.000 0.000 0.212 98 L C 2.324 179.250 176.870 0.093 0.000 1.073 98 L CA 1.957 56.825 54.840 0.047 0.000 0.753 98 L CB -0.600 41.510 42.059 0.085 0.000 0.890 98 L HN 0.458 nan 8.230 nan 0.000 0.432 99 H N -1.156 117.970 119.070 0.093 0.000 2.326 99 H HA -0.128 4.428 4.556 0.000 0.000 0.301 99 H C 2.357 177.718 175.328 0.054 0.000 1.081 99 H CA 1.522 57.626 56.048 0.094 0.000 1.334 99 H CB -0.113 29.662 29.762 0.023 0.000 1.385 99 H HN 0.156 nan 8.280 nan 0.000 0.504 100 R N 0.575 121.159 120.500 0.139 0.000 2.083 100 R HA -0.108 4.232 4.340 0.000 0.000 0.237 100 R C 1.775 178.121 176.300 0.077 0.000 1.137 100 R CA 1.250 57.400 56.100 0.082 0.000 0.951 100 R CB 0.133 30.465 30.300 0.054 0.000 0.851 100 R HN 0.188 nan 8.270 nan 0.000 0.434 101 R N -0.229 120.317 120.500 0.077 0.000 2.280 101 R HA 0.035 4.375 4.340 0.000 0.000 0.207 101 R C 1.754 178.113 176.300 0.098 0.000 1.043 101 R CA 0.589 56.745 56.100 0.092 0.000 1.006 101 R CB -0.051 30.307 30.300 0.097 0.000 0.885 101 R HN 0.149 nan 8.270 nan 0.000 0.467 102 S N -0.704 115.053 115.700 0.096 0.000 2.524 102 S HA 0.127 4.597 4.470 0.000 0.000 0.216 102 S C 1.096 175.739 174.600 0.071 0.000 0.987 102 S CA 0.619 58.885 58.200 0.109 0.000 0.909 102 S CB 0.573 63.877 63.200 0.172 0.000 0.781 102 S HN 0.586 nan 8.310 nan 0.000 0.521 103 G N 1.427 110.263 108.800 0.060 0.000 2.176 103 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 103 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 103 G C -0.139 174.774 174.900 0.022 0.000 1.024 103 G CA 0.179 45.303 45.100 0.040 0.000 0.755 103 G HN 0.429 nan 8.290 nan 0.000 0.507 104 L N -0.451 120.790 121.223 0.030 0.000 2.304 104 L HA 0.623 4.964 4.340 0.000 0.000 0.268 104 L C -1.930 174.978 176.870 0.063 0.000 1.010 104 L CA -2.730 52.120 54.840 0.017 0.000 0.813 104 L CB 1.594 43.624 42.059 -0.048 0.000 1.315 104 L HN -0.133 nan 8.230 nan 0.000 0.445 105 P HA 0.182 nan 4.420 nan 0.000 0.271 105 P C -1.219 176.084 177.300 0.006 0.000 1.216 105 P CA -0.318 62.793 63.100 0.019 0.000 0.776 105 P CB 0.412 32.106 31.700 -0.009 0.000 0.881 106 R N 4.597 125.082 120.500 -0.025 0.000 2.438 106 R HA 0.161 4.501 4.340 0.000 0.000 0.287 106 R C -1.469 174.734 176.300 -0.162 0.000 1.077 106 R CA -1.201 54.844 56.100 -0.090 0.000 1.034 106 R CB -0.414 29.856 30.300 -0.050 0.000 0.993 106 R HN 0.384 nan 8.270 nan 0.000 0.459 107 P HA -0.182 nan 4.420 nan 0.000 0.216 107 P C 0.858 178.079 177.300 -0.132 0.000 1.153 107 P CA 1.356 64.318 63.100 -0.229 0.000 0.858 107 P CB 0.214 31.726 31.700 -0.315 0.000 0.789 108 S N -0.675 114.957 115.700 -0.114 0.000 2.420 108 S HA -0.154 4.316 4.470 0.000 0.000 0.237 108 S C 1.078 175.645 174.600 -0.054 0.000 1.023 108 S CA 1.304 59.460 58.200 -0.073 0.000 0.991 108 S CB -1.040 62.124 63.200 -0.061 0.000 0.792 108 S HN 0.238 nan 8.310 nan 0.000 0.488 109 D N 1.548 121.915 120.400 -0.055 0.000 2.323 109 D HA 0.089 4.729 4.640 0.000 0.000 0.239 109 D C 0.444 176.725 176.300 -0.033 0.000 1.129 109 D CA 0.100 54.077 54.000 -0.037 0.000 0.865 109 D CB -0.044 40.737 40.800 -0.031 0.000 0.913 109 D HN 0.430 nan 8.370 nan 0.000 0.517 110 S N -0.870 114.808 115.700 -0.037 0.000 2.578 110 S HA 0.269 4.739 4.470 0.000 0.000 0.301 110 S C 0.949 175.538 174.600 -0.020 0.000 1.091 110 S CA -0.813 57.371 58.200 -0.026 0.000 1.032 110 S CB 2.479 65.662 63.200 -0.028 0.000 1.064 110 S HN -0.180 nan 8.310 nan 0.000 0.508 111 N N 1.780 120.473 118.700 -0.012 0.000 2.069 111 N HA -0.117 4.623 4.740 0.000 0.000 0.191 111 N C 1.911 177.418 175.510 -0.006 0.000 1.031 111 N CA 2.173 55.218 53.050 -0.008 0.000 0.852 111 N CB -0.869 37.616 38.487 -0.003 0.000 1.018 111 N HN 0.819 nan 8.380 nan 0.000 0.423 112 A N -0.076 122.744 122.820 -0.001 0.000 1.883 112 A HA -0.106 4.214 4.320 0.000 0.000 0.217 112 A C 2.468 180.051 177.584 -0.002 0.000 1.186 112 A CA 1.935 53.975 52.037 0.006 0.000 0.624 112 A CB -0.940 18.072 19.000 0.019 0.000 0.822 112 A HN 0.190 nan 8.150 nan 0.000 0.444 113 V N -0.542 119.364 119.914 -0.013 0.000 2.379 113 V HA -0.165 3.955 4.120 0.000 0.000 0.245 113 V C 2.796 178.874 176.094 -0.027 0.000 1.044 113 V CA 2.116 64.401 62.300 -0.025 0.000 1.036 113 V CB -0.675 31.120 31.823 -0.046 0.000 0.664 113 V HN 0.691 nan 8.190 nan 0.000 0.453 114 S N -0.076 115.609 115.700 -0.025 0.000 2.359 114 S HA -0.183 4.287 4.470 0.000 0.000 0.224 114 S C 1.982 176.570 174.600 -0.020 0.000 1.035 114 S CA 1.818 60.004 58.200 -0.024 0.000 1.018 114 S CB -0.335 62.852 63.200 -0.021 0.000 0.876 114 S HN 0.503 nan 8.310 nan 0.000 0.448 115 L N 0.616 121.830 121.223 -0.014 0.000 2.056 115 L HA -0.009 4.331 4.340 0.000 0.000 0.207 115 L C 2.619 179.481 176.870 -0.013 0.000 1.078 115 L CA 1.109 55.943 54.840 -0.011 0.000 0.749 115 L CB -0.591 41.465 42.059 -0.005 0.000 0.901 115 L HN 0.267 nan 8.230 nan 0.000 0.433 116 V N -0.337 119.569 119.914 -0.013 0.000 2.515 116 V HA -0.241 3.879 4.120 0.000 0.000 0.250 116 V C 2.492 178.569 176.094 -0.029 0.000 1.058 116 V CA 1.297 63.587 62.300 -0.016 0.000 1.064 116 V CB -0.038 31.778 31.823 -0.011 0.000 0.675 116 V HN 0.327 nan 8.190 nan 0.000 0.461 117 M N -0.844 118.736 119.600 -0.033 0.000 2.175 117 M HA -0.114 4.366 4.480 0.000 0.000 0.264 117 M C 2.214 178.492 176.300 -0.035 0.000 1.063 117 M CA 1.599 56.875 55.300 -0.040 0.000 1.119 117 M CB -1.358 31.218 32.600 -0.040 0.000 1.377 117 M HN 0.273 nan 8.290 nan 0.000 0.415 118 R N -0.140 120.344 120.500 -0.028 0.000 2.073 118 R HA -0.143 4.197 4.340 0.000 0.000 0.234 118 R C 2.417 178.703 176.300 -0.024 0.000 1.134 118 R CA 1.588 57.673 56.100 -0.024 0.000 0.952 118 R CB -0.180 30.108 30.300 -0.020 0.000 0.850 118 R HN 0.271 nan 8.270 nan 0.000 0.433 119 R N 0.635 121.122 120.500 -0.022 0.000 2.083 119 R HA -0.155 4.185 4.340 0.000 0.000 0.237 119 R C 2.166 178.449 176.300 -0.028 0.000 1.137 119 R CA 1.923 58.010 56.100 -0.021 0.000 0.951 119 R CB -0.379 29.911 30.300 -0.017 0.000 0.851 119 R HN 0.249 nan 8.270 nan 0.000 0.434 120 I N 0.208 120.756 120.570 -0.036 0.000 2.226 120 I HA -0.266 3.905 4.170 0.000 0.000 0.245 120 I C 2.836 178.925 176.117 -0.047 0.000 1.100 120 I CA 1.246 62.518 61.300 -0.048 0.000 1.374 120 I CB -0.349 37.611 38.000 -0.065 0.000 1.057 120 I HN 0.270 nan 8.210 nan 0.000 0.413 121 R N 0.952 121.426 120.500 -0.043 0.000 2.083 121 R HA -0.233 4.107 4.340 0.000 0.000 0.237 121 R C 2.385 178.665 176.300 -0.034 0.000 1.137 121 R CA 1.799 57.875 56.100 -0.039 0.000 0.951 121 R CB -0.137 30.142 30.300 -0.035 0.000 0.851 121 R HN 0.227 nan 8.270 nan 0.000 0.434 122 K N 0.453 120.836 120.400 -0.029 0.000 2.025 122 K HA -0.171 4.149 4.320 0.000 0.000 0.207 122 K C 1.840 178.425 176.600 -0.025 0.000 1.049 122 K CA 1.736 58.009 56.287 -0.025 0.000 0.933 122 K CB 0.071 32.558 32.500 -0.021 0.000 0.714 122 K HN 0.208 nan 8.250 nan 0.000 0.438 123 E N 0.160 120.344 120.200 -0.026 0.000 2.051 123 E HA -0.177 4.173 4.350 0.000 0.000 0.192 123 E C 1.827 178.409 176.600 -0.030 0.000 0.991 123 E CA 1.336 57.720 56.400 -0.026 0.000 0.799 123 E CB -0.047 29.637 29.700 -0.027 0.000 0.748 123 E HN 0.305 nan 8.360 nan 0.000 0.449 124 N N 0.135 118.813 118.700 -0.036 0.000 2.188 124 N HA -0.119 4.621 4.740 0.000 0.000 0.184 124 N C 1.802 177.293 175.510 -0.032 0.000 1.018 124 N CA 0.702 53.729 53.050 -0.039 0.000 0.858 124 N CB -0.285 38.172 38.487 -0.049 0.000 0.989 124 N HN -0.026 nan 8.380 nan 0.000 0.426 125 V N 1.413 121.309 119.914 -0.030 0.000 2.270 125 V HA -0.195 3.925 4.120 0.000 0.000 0.245 125 V C 1.523 177.603 176.094 -0.022 0.000 1.043 125 V CA 1.689 63.973 62.300 -0.025 0.000 1.014 125 V CB -0.505 31.303 31.823 -0.025 0.000 0.645 125 V HN 0.222 nan 8.190 nan 0.000 0.447 126 D N 0.663 121.051 120.400 -0.021 0.000 2.149 126 D HA -0.131 4.509 4.640 0.000 0.000 0.198 126 D C 2.053 178.342 176.300 -0.018 0.000 0.990 126 D CA 1.608 55.598 54.000 -0.018 0.000 0.839 126 D CB -0.320 40.470 40.800 -0.016 0.000 0.948 126 D HN 0.465 nan 8.370 nan 0.000 0.460 127 A N -0.307 122.501 122.820 -0.020 0.000 2.209 127 A HA 0.307 4.627 4.320 0.000 0.000 0.212 127 A C 1.751 179.323 177.584 -0.019 0.000 1.158 127 A CA 1.310 53.335 52.037 -0.020 0.000 0.742 127 A CB -0.313 18.673 19.000 -0.024 0.000 0.790 127 A HN 0.295 nan 8.150 nan 0.000 0.472 128 G N -0.744 108.045 108.800 -0.019 0.000 2.131 128 G HA2 -0.233 3.727 3.960 0.000 0.000 0.223 128 G HA3 -0.233 3.727 3.960 0.000 0.000 0.223 128 G C -0.082 174.807 174.900 -0.018 0.000 0.990 128 G CA 0.257 45.347 45.100 -0.017 0.000 0.671 128 G HN 0.766 nan 8.290 nan 0.000 0.521 129 E N 0.541 120.727 120.200 -0.022 0.000 2.415 129 E HA 0.373 4.723 4.350 0.000 0.000 0.263 129 E C 0.447 177.036 176.600 -0.018 0.000 0.995 129 E CA -0.078 56.308 56.400 -0.023 0.000 0.915 129 E CB 0.300 29.981 29.700 -0.031 0.000 0.951 129 E HN 0.425 nan 8.360 nan 0.000 0.449 130 R N 2.529 123.022 120.500 -0.012 0.000 2.561 130 R HA 0.418 4.758 4.340 0.000 0.000 0.297 130 R C -0.783 175.520 176.300 0.006 0.000 0.969 130 R CA -0.865 55.232 56.100 -0.005 0.000 0.879 130 R CB 1.980 32.279 30.300 -0.002 0.000 1.178 130 R HN 0.565 nan 8.270 nan 0.000 0.445 131 A N 3.685 126.508 122.820 0.004 0.000 2.511 131 A HA 0.163 4.483 4.320 0.000 0.000 0.242 131 A C -0.058 177.553 177.584 0.044 0.000 1.069 131 A CA 0.142 52.191 52.037 0.020 0.000 0.763 131 A CB 0.290 19.292 19.000 0.004 0.000 1.001 131 A HN 0.520 nan 8.150 nan 0.000 0.498 132 K N 1.440 121.898 120.400 0.097 0.000 2.185 132 K HA 0.525 4.845 4.320 0.000 0.000 0.240 132 K C -0.212 176.430 176.600 0.070 0.000 0.983 132 K CA -0.554 55.817 56.287 0.140 0.000 0.873 132 K CB 1.579 34.266 32.500 0.311 0.000 1.118 132 K HN 0.940 nan 8.250 nan 0.000 0.441 133 Q N -0.915 118.796 119.800 -0.150 0.000 2.501 133 Q HA 0.607 4.947 4.340 0.000 0.000 0.288 133 Q C -1.231 174.163 176.000 -1.010 0.000 1.051 133 Q CA -1.041 54.499 55.803 -0.438 0.000 0.788 133 Q CB 1.678 30.374 28.738 -0.070 0.000 1.469 133 Q HN 0.554 nan 8.270 nan 0.000 0.416 134 A N 1.501 123.680 122.820 -1.067 0.000 2.540 134 A HA 0.252 4.572 4.320 0.000 0.000 0.239 134 A C -0.053 177.318 177.584 -0.355 0.000 1.061 134 A CA -0.411 51.103 52.037 -0.872 0.000 0.758 134 A CB -0.092 18.701 19.000 -0.345 0.000 0.991 134 A HN 0.641 nan 8.150 nan 0.000 0.502 135 L N 2.719 123.859 121.223 -0.139 0.000 2.540 135 L HA 0.370 4.710 4.340 0.000 0.000 0.276 135 L C 0.836 177.825 176.870 0.197 0.000 1.212 135 L CA 0.719 55.580 54.840 0.035 0.000 0.893 135 L CB 0.105 42.172 42.059 0.013 0.000 1.138 135 L HN 0.842 nan 8.230 nan 0.000 0.491 136 A N 5.523 128.442 122.820 0.164 0.000 2.488 136 A HA 0.227 4.547 4.320 0.000 0.000 0.249 136 A C -0.549 177.224 177.584 0.315 0.000 1.083 136 A CA -0.204 51.920 52.037 0.145 0.000 0.768 136 A CB -0.397 18.643 19.000 0.066 0.000 1.017 136 A HN 0.679 nan 8.150 nan 0.000 0.496 137 F N 2.795 122.698 119.950 -0.078 0.000 2.308 137 F HA 0.423 4.950 4.527 0.000 0.000 0.370 137 F C 0.219 175.948 175.800 -0.118 0.000 1.100 137 F CA -0.285 57.494 58.000 -0.369 0.000 1.108 137 F CB 0.608 39.222 39.000 -0.643 0.000 1.293 137 F HN 0.744 nan 8.300 nan 0.000 0.478 138 E N 3.131 123.065 120.200 -0.442 0.000 2.285 138 E HA 0.302 4.652 4.350 0.000 0.000 0.254 138 E C 0.599 176.856 176.600 -0.571 0.000 1.011 138 E CA -0.943 55.299 56.400 -0.264 0.000 0.873 138 E CB 1.112 30.770 29.700 -0.070 0.000 1.229 138 E HN 0.500 nan 8.360 nan 0.000 0.422 139 R N 0.572 120.850 120.500 -0.370 0.000 2.083 139 R HA -0.170 4.170 4.340 0.000 0.000 0.237 139 R C 2.099 178.238 176.300 -0.269 0.000 1.137 139 R CA 2.871 58.737 56.100 -0.390 0.000 0.951 139 R CB -1.194 29.049 30.300 -0.095 0.000 0.851 139 R HN 0.764 nan 8.270 nan 0.000 0.434 140 T N -1.510 112.936 114.554 -0.180 0.000 2.759 140 T HA -0.138 4.212 4.350 0.000 0.000 0.269 140 T C 1.365 175.969 174.700 -0.161 0.000 1.042 140 T CA 1.596 63.622 62.100 -0.123 0.000 1.140 140 T CB -0.439 68.400 68.868 -0.047 0.000 0.864 140 T HN 0.273 nan 8.240 nan 0.000 0.455 141 D N 0.414 120.648 120.400 -0.276 0.000 2.123 141 D HA -0.007 4.633 4.640 0.000 0.000 0.200 141 D C 1.738 177.765 176.300 -0.455 0.000 0.976 141 D CA 0.795 54.598 54.000 -0.329 0.000 0.831 141 D CB -0.412 40.042 40.800 -0.577 0.000 0.974 141 D HN 0.408 nan 8.370 nan 0.000 0.469 142 F N 2.564 121.980 119.950 -0.891 0.000 2.102 142 F HA -0.159 4.368 4.527 0.000 0.000 0.298 142 F C 1.725 177.377 175.800 -0.247 0.000 1.105 142 F CA 1.262 58.918 58.000 -0.572 0.000 1.239 142 F CB -0.281 38.296 39.000 -0.705 0.000 0.991 142 F HN -0.246 nan 8.300 nan 0.000 0.474 143 D N 0.061 120.220 120.400 -0.402 0.000 2.104 143 D HA -0.244 4.396 4.640 0.000 0.000 0.194 143 D C 2.258 178.410 176.300 -0.247 0.000 0.994 143 D CA 1.581 55.365 54.000 -0.359 0.000 0.830 143 D CB -0.622 40.054 40.800 -0.207 0.000 0.959 143 D HN 0.493 nan 8.370 nan 0.000 0.452 144 Q N 0.456 120.161 119.800 -0.159 0.000 2.030 144 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 144 Q C 2.131 178.088 176.000 -0.072 0.000 0.986 144 Q CA 1.459 57.210 55.803 -0.086 0.000 0.843 144 Q CB 0.008 28.729 28.738 -0.027 0.000 0.904 144 Q HN 0.096 nan 8.270 nan 0.000 0.420 145 V N 1.069 120.958 119.914 -0.042 0.000 2.343 145 V HA -0.279 3.841 4.120 0.000 0.000 0.247 145 V C 2.521 178.569 176.094 -0.076 0.000 1.051 145 V CA 2.056 64.363 62.300 0.012 0.000 1.036 145 V CB -0.706 31.212 31.823 0.159 0.000 0.654 145 V HN 0.368 nan 8.190 nan 0.000 0.451 146 R N 0.664 121.026 120.500 -0.232 0.000 2.097 146 R HA -0.199 4.141 4.340 0.000 0.000 0.236 146 R C 2.676 178.887 176.300 -0.148 0.000 1.135 146 R CA 2.142 58.081 56.100 -0.269 0.000 0.934 146 R CB -0.667 29.351 30.300 -0.470 0.000 0.846 146 R HN 0.707 nan 8.270 nan 0.000 0.431 147 S N 0.352 115.968 115.700 -0.140 0.000 2.419 147 S HA -0.101 4.369 4.470 0.000 0.000 0.233 147 S C 2.009 176.574 174.600 -0.058 0.000 1.016 147 S CA 0.935 59.080 58.200 -0.090 0.000 0.974 147 S CB -0.288 62.860 63.200 -0.086 0.000 0.786 147 S HN 0.271 nan 8.310 nan 0.000 0.492 148 L N -0.602 120.591 121.223 -0.051 0.000 2.270 148 L HA 0.288 4.628 4.340 0.000 0.000 0.210 148 L C 2.485 179.346 176.870 -0.015 0.000 1.104 148 L CA 0.820 55.643 54.840 -0.028 0.000 0.804 148 L CB -0.177 41.871 42.059 -0.020 0.000 0.937 148 L HN 0.358 nan 8.230 nan 0.000 0.450 149 M N -1.505 118.085 119.600 -0.016 0.000 2.338 149 M HA 0.022 4.502 4.480 0.000 0.000 0.276 149 M C 1.843 178.146 176.300 0.006 0.000 1.057 149 M CA 0.160 55.462 55.300 0.003 0.000 1.079 149 M CB 0.463 33.075 32.600 0.019 0.000 1.547 149 M HN 0.154 nan 8.290 nan 0.000 0.549 150 E N 0.981 121.174 120.200 -0.013 0.000 2.204 150 E HA -0.178 4.172 4.350 0.000 0.000 0.195 150 E C 0.769 177.376 176.600 0.012 0.000 0.990 150 E CA 1.493 57.891 56.400 -0.004 0.000 0.821 150 E CB -0.476 29.206 29.700 -0.029 0.000 0.750 150 E HN 0.602 nan 8.360 nan 0.000 0.477 151 N N 0.685 119.389 118.700 0.007 0.000 2.373 151 N HA -0.018 4.722 4.740 0.000 0.000 0.181 151 N C 0.161 175.683 175.510 0.020 0.000 1.082 151 N CA 0.012 53.069 53.050 0.012 0.000 0.885 151 N CB 0.544 39.033 38.487 0.003 0.000 0.977 151 N HN 0.001 nan 8.380 nan 0.000 0.462 152 S N 0.803 116.517 115.700 0.024 0.000 2.558 152 S HA -0.077 4.393 4.470 0.000 0.000 0.293 152 S C 0.699 175.324 174.600 0.040 0.000 1.292 152 S CA -0.218 58.000 58.200 0.030 0.000 1.063 152 S CB 0.444 63.665 63.200 0.035 0.000 0.831 152 S HN 0.134 nan 8.310 nan 0.000 0.499 153 D N 3.370 123.793 120.400 0.037 0.000 2.162 153 D HA -0.007 4.633 4.640 0.000 0.000 0.203 153 D C 0.669 177.003 176.300 0.056 0.000 0.967 153 D CA 0.750 54.775 54.000 0.041 0.000 0.840 153 D CB -0.161 40.658 40.800 0.032 0.000 0.972 153 D HN 0.547 nan 8.370 nan 0.000 0.482 154 R N 0.639 121.173 120.500 0.056 0.000 2.537 154 R HA -0.046 4.294 4.340 0.000 0.000 0.281 154 R C 1.403 177.763 176.300 0.100 0.000 0.988 154 R CA -0.269 55.871 56.100 0.067 0.000 1.077 154 R CB 0.490 30.822 30.300 0.055 0.000 0.932 154 R HN 0.129 nan 8.270 nan 0.000 0.409 155 C N 3.097 122.470 119.300 0.121 0.000 2.413 155 C HA -0.171 4.289 4.460 0.000 0.000 0.276 155 C C 2.647 177.766 174.990 0.214 0.000 1.248 155 C CA 1.225 60.362 59.018 0.198 0.000 1.742 155 C CB -0.606 27.249 27.740 0.191 0.000 2.017 155 C HN 0.919 nan 8.230 nan 0.000 0.481 156 Q N 0.873 120.750 119.800 0.127 0.000 2.077 156 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 156 Q C 1.662 177.681 176.000 0.032 0.000 0.989 156 Q CA 2.664 58.504 55.803 0.062 0.000 0.853 156 Q CB -0.510 28.253 28.738 0.041 0.000 0.907 156 Q HN 0.648 nan 8.270 nan 0.000 0.418 157 D N -0.487 119.946 120.400 0.055 0.000 2.183 157 D HA -0.065 4.575 4.640 0.000 0.000 0.203 157 D C 1.881 178.222 176.300 0.069 0.000 0.969 157 D CA 1.031 55.059 54.000 0.047 0.000 0.842 157 D CB -0.059 40.771 40.800 0.051 0.000 0.957 157 D HN 0.394 nan 8.370 nan 0.000 0.484 158 I N 0.571 121.215 120.570 0.123 0.000 2.315 158 I HA -0.183 3.987 4.170 0.000 0.000 0.248 158 I C 2.624 178.850 176.117 0.182 0.000 1.117 158 I CA 0.619 62.031 61.300 0.186 0.000 1.404 158 I CB -0.081 38.077 38.000 0.265 0.000 1.071 158 I HN -0.093 nan 8.210 nan 0.000 0.419 159 R N 1.142 121.674 120.500 0.054 0.000 2.070 159 R HA -0.177 4.164 4.340 0.000 0.000 0.233 159 R C 2.075 178.250 176.300 -0.209 0.000 1.137 159 R CA 1.878 57.720 56.100 -0.430 0.000 0.945 159 R CB -0.134 29.677 30.300 -0.814 0.000 0.845 159 R HN 0.323 nan 8.270 nan 0.000 0.430 160 N N 0.811 119.433 118.700 -0.129 0.000 2.188 160 N HA -0.148 4.592 4.740 0.000 0.000 0.184 160 N C 1.753 177.255 175.510 -0.013 0.000 1.018 160 N CA 0.802 53.792 53.050 -0.100 0.000 0.858 160 N CB -0.236 38.200 38.487 -0.085 0.000 0.989 160 N HN 0.242 nan 8.380 nan 0.000 0.426 161 L N 0.317 121.562 121.223 0.037 0.000 2.093 161 L HA -0.092 4.248 4.340 0.000 0.000 0.208 161 L C 2.066 179.019 176.870 0.138 0.000 1.085 161 L CA 1.023 55.922 54.840 0.099 0.000 0.755 161 L CB -0.274 41.848 42.059 0.106 0.000 0.904 161 L HN 0.135 nan 8.230 nan 0.000 0.435 162 A N -0.466 122.444 122.820 0.149 0.000 1.898 162 A HA -0.277 4.043 4.320 0.000 0.000 0.216 162 A C 2.077 179.790 177.584 0.216 0.000 1.181 162 A CA 1.381 53.551 52.037 0.221 0.000 0.620 162 A CB -0.862 18.309 19.000 0.286 0.000 0.819 162 A HN 0.461 nan 8.150 nan 0.000 0.442 163 F N 0.922 120.823 119.950 -0.082 0.000 2.065 163 F HA -0.228 4.299 4.527 0.000 0.000 0.298 163 F C 1.891 177.469 175.800 -0.370 0.000 1.112 163 F CA 2.061 59.769 58.000 -0.486 0.000 1.212 163 F CB -0.519 37.976 39.000 -0.842 0.000 0.975 163 F HN 0.150 nan 8.300 nan 0.000 0.476 164 L N -0.157 120.749 121.223 -0.529 0.000 2.083 164 L HA -0.117 4.223 4.340 0.000 0.000 0.209 164 L C 2.825 179.416 176.870 -0.465 0.000 1.083 164 L CA 1.250 55.663 54.840 -0.712 0.000 0.752 164 L CB -1.571 40.229 42.059 -0.432 0.000 0.899 164 L HN 0.375 nan 8.230 nan 0.000 0.433 165 G N 0.279 108.961 108.800 -0.197 0.000 2.421 165 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 165 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 165 G C 1.605 176.385 174.900 -0.201 0.000 1.171 165 G CA 0.656 45.615 45.100 -0.235 0.000 0.775 165 G HN 0.260 nan 8.290 nan 0.000 0.543 166 I N 1.303 121.792 120.570 -0.136 0.000 2.226 166 I HA -0.175 3.995 4.170 0.000 0.000 0.245 166 I C 3.311 179.296 176.117 -0.220 0.000 1.100 166 I CA 0.902 62.141 61.300 -0.102 0.000 1.374 166 I CB -0.207 37.821 38.000 0.047 0.000 1.057 166 I HN 0.258 nan 8.210 nan 0.000 0.413 167 A N 0.272 122.831 122.820 -0.434 0.000 1.883 167 A HA -0.312 4.008 4.320 0.000 0.000 0.217 167 A C 2.297 179.754 177.584 -0.212 0.000 1.186 167 A CA 1.922 53.717 52.037 -0.404 0.000 0.624 167 A CB -1.132 17.465 19.000 -0.672 0.000 0.822 167 A HN 0.544 nan 8.150 nan 0.000 0.444 168 Y N 0.474 120.579 120.300 -0.324 0.000 2.220 168 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 168 Y C 2.233 178.002 175.900 -0.217 0.000 1.129 168 Y CA 1.913 59.869 58.100 -0.240 0.000 1.161 168 Y CB -0.472 37.798 38.460 -0.317 0.000 0.997 168 Y HN 0.478 nan 8.280 nan 0.000 0.522 169 N N -1.196 117.392 118.700 -0.187 0.000 2.120 169 N HA -0.182 4.558 4.740 0.000 0.000 0.188 169 N C 1.548 176.945 175.510 -0.189 0.000 1.024 169 N CA 1.938 54.885 53.050 -0.171 0.000 0.852 169 N CB -0.096 38.352 38.487 -0.065 0.000 1.003 169 N HN 0.525 nan 8.380 nan 0.000 0.424 170 T N -2.490 111.964 114.554 -0.167 0.000 3.015 170 T HA 0.164 4.514 4.350 0.000 0.000 0.250 170 T C 0.930 175.524 174.700 -0.177 0.000 1.057 170 T CA 0.066 62.082 62.100 -0.139 0.000 1.066 170 T CB 0.140 68.953 68.868 -0.092 0.000 0.959 170 T HN 0.138 nan 8.240 nan 0.000 0.488 171 L N -0.142 120.955 121.223 -0.210 0.000 4.232 171 L HA -0.128 4.212 4.340 0.000 0.000 0.415 171 L C 0.229 176.965 176.870 -0.222 0.000 1.168 171 L CA 0.316 55.015 54.840 -0.234 0.000 0.966 171 L CB -2.337 39.559 42.059 -0.272 0.000 2.052 171 L HN 0.434 nan 8.230 nan 0.000 0.887 172 L N -0.256 120.873 121.223 -0.156 0.000 2.467 172 L HA 0.203 4.543 4.340 0.000 0.000 0.270 172 L C 1.381 178.205 176.870 -0.076 0.000 1.205 172 L CA -0.066 54.708 54.840 -0.110 0.000 0.828 172 L CB 0.394 42.421 42.059 -0.054 0.000 1.101 172 L HN 0.155 nan 8.230 nan 0.000 0.479 173 R N 1.554 122.029 120.500 -0.042 0.000 2.637 173 R HA 0.151 4.491 4.340 0.000 0.000 0.269 173 R C 1.496 177.837 176.300 0.069 0.000 1.089 173 R CA -0.339 55.774 56.100 0.021 0.000 1.177 173 R CB 0.608 30.928 30.300 0.034 0.000 1.091 173 R HN 0.650 nan 8.270 nan 0.000 0.540 174 I N -0.958 119.685 120.570 0.122 0.000 2.264 174 I HA -0.216 3.954 4.170 0.000 0.000 0.248 174 I C 1.875 178.054 176.117 0.102 0.000 1.111 174 I CA 1.822 63.221 61.300 0.166 0.000 1.382 174 I CB -0.529 37.587 38.000 0.194 0.000 1.060 174 I HN 0.582 nan 8.210 nan 0.000 0.418 175 A N 1.325 124.190 122.820 0.076 0.000 1.969 175 A HA -0.153 4.167 4.320 0.000 0.000 0.218 175 A C 2.205 179.825 177.584 0.060 0.000 1.169 175 A CA 1.696 53.770 52.037 0.061 0.000 0.635 175 A CB -0.572 18.472 19.000 0.073 0.000 0.810 175 A HN 0.642 nan 8.150 nan 0.000 0.445 176 E N -0.314 119.923 120.200 0.061 0.000 2.112 176 E HA -0.026 4.324 4.350 0.000 0.000 0.190 176 E C 1.759 178.414 176.600 0.092 0.000 0.979 176 E CA 0.854 57.290 56.400 0.059 0.000 0.814 176 E CB -0.218 29.497 29.700 0.025 0.000 0.762 176 E HN 0.679 nan 8.360 nan 0.000 0.460 177 I N 1.446 122.083 120.570 0.113 0.000 2.315 177 I HA -0.231 3.939 4.170 0.000 0.000 0.248 177 I C 2.506 178.754 176.117 0.219 0.000 1.117 177 I CA 0.870 62.280 61.300 0.184 0.000 1.404 177 I CB -0.253 37.869 38.000 0.204 0.000 1.071 177 I HN 0.073 nan 8.210 nan 0.000 0.419 178 A N 0.420 123.310 122.820 0.117 0.000 2.019 178 A HA -0.160 4.160 4.320 0.000 0.000 0.219 178 A C 2.383 179.954 177.584 -0.021 0.000 1.164 178 A CA 1.279 53.336 52.037 0.034 0.000 0.644 178 A CB -0.478 18.494 19.000 -0.047 0.000 0.805 178 A HN 0.314 nan 8.150 nan 0.000 0.449 179 R N -0.796 119.744 120.500 0.066 0.000 2.240 179 R HA 0.197 4.537 4.340 0.000 0.000 0.203 179 R C -0.144 176.350 176.300 0.325 0.000 1.011 179 R CA -0.092 56.099 56.100 0.151 0.000 1.007 179 R CB -0.176 30.204 30.300 0.134 0.000 0.911 179 R HN 0.485 nan 8.270 nan 0.000 0.468 180 I N 2.331 123.067 120.570 0.277 0.000 2.683 180 I HA -0.091 4.079 4.170 0.000 0.000 0.286 180 I C 0.298 176.596 176.117 0.301 0.000 1.175 180 I CA 0.764 62.215 61.300 0.252 0.000 1.429 180 I CB 0.363 38.496 38.000 0.222 0.000 1.371 180 I HN -0.005 nan 8.210 nan 0.000 0.569 181 R N 4.215 124.823 120.500 0.181 0.000 2.732 181 R HA 0.371 4.712 4.340 0.000 0.000 0.278 181 R C 0.912 177.238 176.300 0.043 0.000 0.976 181 R CA -0.918 55.226 56.100 0.073 0.000 0.963 181 R CB 1.598 31.863 30.300 -0.059 0.000 1.150 181 R HN 0.372 nan 8.270 nan 0.000 0.478 182 V N 2.472 122.389 119.914 0.005 0.000 2.282 182 V HA -0.350 3.770 4.120 0.000 0.000 0.249 182 V C 2.313 178.404 176.094 -0.005 0.000 1.057 182 V CA 2.308 64.603 62.300 -0.008 0.000 1.032 182 V CB -0.680 31.122 31.823 -0.035 0.000 0.645 182 V HN 0.823 nan 8.190 nan 0.000 0.447 183 K N 0.003 120.394 120.400 -0.015 0.000 2.360 183 K HA -0.226 4.094 4.320 0.000 0.000 0.201 183 K C 1.171 177.778 176.600 0.013 0.000 1.046 183 K CA 1.912 58.192 56.287 -0.011 0.000 0.940 183 K CB -0.418 32.067 32.500 -0.025 0.000 0.748 183 K HN 0.416 nan 8.250 nan 0.000 0.465 184 D N 1.139 121.565 120.400 0.044 0.000 2.347 184 D HA 0.084 4.724 4.640 0.000 0.000 0.215 184 D C 0.641 176.991 176.300 0.082 0.000 0.976 184 D CA 0.491 54.546 54.000 0.091 0.000 0.884 184 D CB 0.068 40.943 40.800 0.125 0.000 0.915 184 D HN 0.327 nan 8.370 nan 0.000 0.526 185 I N 0.992 121.592 120.570 0.049 0.000 2.353 185 I HA 0.145 4.315 4.170 0.000 0.000 0.293 185 I C 0.693 176.825 176.117 0.025 0.000 0.992 185 I CA -0.365 60.960 61.300 0.042 0.000 1.268 185 I CB 1.421 39.441 38.000 0.032 0.000 1.387 185 I HN -0.174 nan 8.210 nan 0.000 0.478 186 S N 6.214 121.931 115.700 0.027 0.000 2.806 186 S HA 0.656 5.126 4.470 0.000 0.000 0.306 186 S C -0.634 173.976 174.600 0.018 0.000 1.167 186 S CA -1.141 57.068 58.200 0.014 0.000 0.847 186 S CB 2.236 65.441 63.200 0.007 0.000 1.216 186 S HN 0.546 nan 8.310 nan 0.000 0.532 187 R N 1.031 121.538 120.500 0.012 0.000 2.514 187 R HA 0.542 4.882 4.340 0.000 0.000 0.301 187 R C -0.149 176.159 176.300 0.013 0.000 0.962 187 R CA -0.451 55.657 56.100 0.014 0.000 0.882 187 R CB 1.910 32.216 30.300 0.010 0.000 1.143 187 R HN 0.937 nan 8.270 nan 0.000 0.452 188 T N -1.680 112.883 114.554 0.016 0.000 2.828 188 T HA 0.052 4.402 4.350 0.000 0.000 0.290 188 T C 0.905 175.612 174.700 0.012 0.000 1.019 188 T CA -0.679 61.429 62.100 0.015 0.000 1.031 188 T CB 0.846 69.724 68.868 0.017 0.000 1.001 188 T HN 0.390 nan 8.240 nan 0.000 0.531 189 D N 1.701 122.107 120.400 0.010 0.000 2.182 189 D HA -0.059 4.581 4.640 0.000 0.000 0.201 189 D C 2.160 178.467 176.300 0.010 0.000 0.986 189 D CA 1.560 55.565 54.000 0.009 0.000 0.847 189 D CB -0.684 40.120 40.800 0.007 0.000 0.942 189 D HN 0.872 nan 8.370 nan 0.000 0.467 190 G N -0.479 108.328 108.800 0.012 0.000 2.708 190 G HA2 0.092 4.052 3.960 0.000 0.000 0.210 190 G HA3 0.092 4.052 3.960 0.000 0.000 0.210 190 G C 1.268 176.178 174.900 0.016 0.000 1.141 190 G CA 0.786 45.895 45.100 0.014 0.000 0.788 190 G HN 0.458 nan 8.290 nan 0.000 0.531 191 G N -0.643 108.166 108.800 0.016 0.000 2.176 191 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 191 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 191 G C 0.582 175.495 174.900 0.022 0.000 0.979 191 G CA 0.161 45.272 45.100 0.017 0.000 0.641 191 G HN 0.659 nan 8.290 nan 0.000 0.530 192 R N -0.413 120.101 120.500 0.024 0.000 2.531 192 R HA 0.610 4.950 4.340 0.000 0.000 0.273 192 R C 0.870 177.188 176.300 0.029 0.000 1.070 192 R CA -0.430 55.688 56.100 0.029 0.000 1.112 192 R CB 0.497 30.815 30.300 0.029 0.000 1.049 192 R HN 0.294 nan 8.270 nan 0.000 0.508 193 M N 2.226 121.848 119.600 0.036 0.000 2.211 193 M HA 0.168 4.648 4.480 0.000 0.000 0.356 193 M C -0.734 175.588 176.300 0.036 0.000 1.216 193 M CA -0.414 54.908 55.300 0.036 0.000 1.134 193 M CB 0.836 33.462 32.600 0.044 0.000 1.564 193 M HN 0.229 nan 8.290 nan 0.000 0.463 194 L N 5.579 126.824 121.223 0.038 0.000 2.349 194 L HA 0.591 4.931 4.340 0.000 0.000 0.278 194 L C -1.287 175.618 176.870 0.057 0.000 0.996 194 L CA -0.137 54.728 54.840 0.042 0.000 0.825 194 L CB 1.244 43.327 42.059 0.040 0.000 1.243 194 L HN 0.573 nan 8.230 nan 0.000 0.412 195 I N 5.022 125.627 120.570 0.058 0.000 2.330 195 I HA 0.288 4.458 4.170 0.000 0.000 0.289 195 I C -0.050 176.119 176.117 0.085 0.000 1.001 195 I CA -0.612 60.732 61.300 0.073 0.000 1.193 195 I CB 0.908 38.944 38.000 0.059 0.000 1.345 195 I HN 0.585 nan 8.210 nan 0.000 0.461 196 H N 7.270 126.352 119.070 0.020 0.000 2.652 196 H HA 0.349 4.905 4.556 0.000 0.000 0.349 196 H C -0.497 174.845 175.328 0.024 0.000 1.099 196 H CA -0.336 55.722 56.048 0.017 0.000 1.417 196 H CB 1.252 31.022 29.762 0.014 0.000 1.457 196 H HN 0.499 nan 8.280 nan 0.000 0.568 197 I N 5.357 125.600 120.570 -0.544 0.000 2.308 197 I HA 0.013 4.183 4.170 0.000 0.000 0.293 197 I C 1.665 177.569 176.117 -0.354 0.000 1.078 197 I CA -0.034 61.066 61.300 -0.333 0.000 1.292 197 I CB 1.105 38.965 38.000 -0.234 0.000 1.423 197 I HN 0.772 nan 8.210 nan 0.000 0.493 198 G N 6.467 115.239 108.800 -0.047 0.000 2.421 198 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 198 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 198 G C 0.926 175.850 174.900 0.040 0.000 1.171 198 G CA 0.263 45.413 45.100 0.082 0.000 0.775 198 G HN 0.576 nan 8.290 nan 0.000 0.543 199 R N 0.880 121.391 120.500 0.018 0.000 2.451 199 R HA 0.419 4.759 4.340 0.000 0.000 0.307 199 R C -0.510 175.785 176.300 -0.008 0.000 0.965 199 R CA -0.301 55.810 56.100 0.019 0.000 0.865 199 R CB 1.228 31.555 30.300 0.045 0.000 1.174 199 R HN 0.197 nan 8.270 nan 0.000 0.455 200 T N 0.315 114.858 114.554 -0.019 0.000 2.874 200 T HA 0.167 4.517 4.350 0.000 0.000 0.281 200 T C 1.019 175.712 174.700 -0.011 0.000 0.994 200 T CA -0.773 61.308 62.100 -0.031 0.000 1.015 200 T CB 1.727 70.571 68.868 -0.039 0.000 1.028 200 T HN 0.669 nan 8.240 nan 0.000 0.523 201 K N 0.233 120.623 120.400 -0.017 0.000 2.155 201 K HA 0.003 4.323 4.320 0.000 0.000 0.203 201 K C 0.845 177.447 176.600 0.004 0.000 1.052 201 K CA 1.134 57.420 56.287 -0.002 0.000 0.948 201 K CB -0.163 32.331 32.500 -0.011 0.000 0.728 201 K HN 0.921 nan 8.250 nan 0.000 0.448 202 T N -3.245 111.306 114.554 -0.005 0.000 2.838 202 T HA 0.173 4.523 4.350 0.000 0.000 0.292 202 T C 0.647 175.344 174.700 -0.005 0.000 1.113 202 T CA -0.921 61.178 62.100 -0.001 0.000 1.008 202 T CB 1.063 69.931 68.868 -0.001 0.000 1.259 202 T HN -0.035 nan 8.240 nan 0.000 0.520 203 L N 1.145 122.367 121.223 -0.002 0.000 2.046 203 L HA 0.218 4.558 4.340 0.000 0.000 0.208 203 L C 0.617 177.485 176.870 -0.004 0.000 1.077 203 L CA 1.732 56.570 54.840 -0.002 0.000 0.747 203 L CB -0.251 41.807 42.059 -0.002 0.000 0.896 203 L HN 0.630 nan 8.230 nan 0.000 0.432 204 V N 0.732 120.643 119.914 -0.004 0.000 2.318 204 V HA 0.233 4.353 4.120 0.000 0.000 0.271 204 V C 0.311 176.398 176.094 -0.012 0.000 1.030 204 V CA -0.228 62.069 62.300 -0.006 0.000 0.844 204 V CB 0.536 32.358 31.823 -0.002 0.000 1.015 204 V HN 0.295 nan 8.190 nan 0.000 0.460 205 S N 3.579 119.267 115.700 -0.019 0.000 2.411 205 S HA 0.105 4.576 4.470 0.000 0.000 0.304 205 S C 1.613 176.191 174.600 -0.037 0.000 1.098 205 S CA -0.023 58.157 58.200 -0.033 0.000 1.068 205 S CB 0.525 63.699 63.200 -0.043 0.000 1.032 205 S HN 0.987 nan 8.310 nan 0.000 0.511 206 T N 2.526 117.057 114.554 -0.039 0.000 2.929 206 T HA -0.040 4.310 4.350 0.000 0.000 0.271 206 T C 1.582 176.249 174.700 -0.055 0.000 1.085 206 T CA 0.957 63.036 62.100 -0.035 0.000 1.125 206 T CB -0.258 68.596 68.868 -0.024 0.000 0.874 206 T HN 0.617 nan 8.240 nan 0.000 0.494 207 A N 0.867 123.636 122.820 -0.085 0.000 2.251 207 A HA 0.630 4.950 4.320 0.000 0.000 0.209 207 A C 1.450 178.986 177.584 -0.080 0.000 1.187 207 A CA 0.446 52.419 52.037 -0.107 0.000 0.823 207 A CB -0.941 17.966 19.000 -0.155 0.000 0.846 207 A HN 1.359 nan 8.150 nan 0.000 0.486 208 G N -1.707 107.057 108.800 -0.061 0.000 2.627 208 G HA2 -0.003 3.957 3.960 0.000 0.000 0.214 208 G HA3 -0.003 3.957 3.960 0.000 0.000 0.214 208 G C 0.488 175.347 174.900 -0.069 0.000 1.331 208 G CA 0.233 45.303 45.100 -0.050 0.000 0.891 208 G HN 1.460 nan 8.290 nan 0.000 0.539 209 V N -2.614 117.262 119.914 -0.065 0.000 3.380 209 V HA 0.675 4.795 4.120 0.000 0.000 0.307 209 V C 0.232 176.230 176.094 -0.160 0.000 1.434 209 V CA 1.442 63.666 62.300 -0.127 0.000 1.075 209 V CB -0.194 31.601 31.823 -0.047 0.000 0.954 209 V HN 1.450 nan 8.190 nan 0.000 0.444 210 E N -0.424 119.734 120.200 -0.070 0.000 2.390 210 E HA 0.598 4.948 4.350 0.000 0.000 0.280 210 E C -1.756 174.829 176.600 -0.024 0.000 0.992 210 E CA -1.150 55.234 56.400 -0.026 0.000 0.790 210 E CB 1.830 31.562 29.700 0.054 0.000 1.248 210 E HN 0.012 nan 8.360 nan 0.000 0.447 211 K N 0.931 121.325 120.400 -0.010 0.000 2.507 211 K HA 0.598 4.918 4.320 0.000 0.000 0.252 211 K C -1.166 175.435 176.600 0.003 0.000 0.943 211 K CA -0.683 55.594 56.287 -0.017 0.000 0.808 211 K CB 2.157 34.638 32.500 -0.032 0.000 1.142 211 K HN 0.674 nan 8.250 nan 0.000 0.426 212 A N 4.305 127.125 122.820 -0.000 0.000 2.310 212 A HA 0.652 4.972 4.320 0.000 0.000 0.299 212 A C -0.267 177.323 177.584 0.010 0.000 1.147 212 A CA -0.603 51.441 52.037 0.011 0.000 0.818 212 A CB 0.418 19.425 19.000 0.011 0.000 1.096 212 A HN 0.655 nan 8.150 nan 0.000 0.495 213 L N 2.188 123.426 121.223 0.024 0.000 2.322 213 L HA 0.410 4.750 4.340 0.000 0.000 0.279 213 L C 1.076 177.971 176.870 0.041 0.000 1.036 213 L CA -0.627 54.233 54.840 0.033 0.000 0.807 213 L CB 1.850 43.938 42.059 0.048 0.000 1.226 213 L HN 0.942 nan 8.230 nan 0.000 0.433 214 S N 1.944 117.674 115.700 0.051 0.000 2.587 214 S HA 0.159 4.629 4.470 0.000 0.000 0.260 214 S C 1.180 175.819 174.600 0.065 0.000 1.353 214 S CA -0.500 57.736 58.200 0.060 0.000 0.995 214 S CB 0.607 63.857 63.200 0.083 0.000 0.912 214 S HN 0.560 nan 8.310 nan 0.000 0.568 215 L N 1.271 122.530 121.223 0.060 0.000 2.012 215 L HA 0.001 4.341 4.340 0.000 0.000 0.210 215 L C 2.952 179.864 176.870 0.070 0.000 1.073 215 L CA 1.686 56.560 54.840 0.056 0.000 0.748 215 L CB -1.376 40.710 42.059 0.044 0.000 0.891 215 L HN 0.985 nan 8.230 nan 0.000 0.431 216 G N -0.589 108.261 108.800 0.084 0.000 2.418 216 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 216 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 216 G C 1.554 176.536 174.900 0.135 0.000 1.158 216 G CA 1.001 46.162 45.100 0.101 0.000 0.771 216 G HN 0.217 nan 8.290 nan 0.000 0.545 217 V N 0.829 120.836 119.914 0.155 0.000 2.548 217 V HA -0.131 3.989 4.120 0.000 0.000 0.249 217 V C 3.091 179.261 176.094 0.127 0.000 1.055 217 V CA 2.115 64.515 62.300 0.166 0.000 1.065 217 V CB -0.777 31.126 31.823 0.135 0.000 0.681 217 V HN 0.361 nan 8.190 nan 0.000 0.462 218 T N 0.028 114.641 114.554 0.098 0.000 2.665 218 T HA -0.255 4.095 4.350 0.000 0.000 0.268 218 T C 1.938 176.689 174.700 0.085 0.000 1.035 218 T CA 1.752 63.901 62.100 0.082 0.000 1.151 218 T CB -0.233 68.672 68.868 0.061 0.000 0.862 218 T HN 0.497 nan 8.240 nan 0.000 0.438 219 K N 0.698 121.148 120.400 0.084 0.000 2.032 219 K HA -0.013 4.307 4.320 0.000 0.000 0.209 219 K C 2.297 178.958 176.600 0.101 0.000 1.048 219 K CA 1.120 57.454 56.287 0.079 0.000 0.927 219 K CB -0.458 32.082 32.500 0.066 0.000 0.712 219 K HN 0.302 nan 8.250 nan 0.000 0.441 220 L N 0.689 121.989 121.223 0.127 0.000 2.042 220 L HA -0.212 4.128 4.340 0.000 0.000 0.210 220 L C 2.390 179.377 176.870 0.196 0.000 1.076 220 L CA 1.011 55.947 54.840 0.160 0.000 0.749 220 L CB -0.568 41.605 42.059 0.190 0.000 0.893 220 L HN 0.012 nan 8.230 nan 0.000 0.432 221 V N -0.477 119.545 119.914 0.180 0.000 2.323 221 V HA -0.213 3.907 4.120 0.000 0.000 0.244 221 V C 2.339 178.531 176.094 0.163 0.000 1.041 221 V CA 1.515 63.935 62.300 0.200 0.000 1.025 221 V CB -0.403 31.510 31.823 0.149 0.000 0.656 221 V HN 0.401 nan 8.190 nan 0.000 0.451 222 E N 0.011 120.272 120.200 0.102 0.000 2.070 222 E HA -0.308 4.042 4.350 0.000 0.000 0.197 222 E C 2.425 179.057 176.600 0.053 0.000 1.004 222 E CA 1.766 58.199 56.400 0.055 0.000 0.805 222 E CB -0.226 29.500 29.700 0.043 0.000 0.744 222 E HN 0.402 nan 8.360 nan 0.000 0.451 223 R N 0.366 120.923 120.500 0.095 0.000 2.083 223 R HA -0.184 4.156 4.340 0.000 0.000 0.237 223 R C 2.282 178.661 176.300 0.133 0.000 1.137 223 R CA 1.841 58.002 56.100 0.101 0.000 0.951 223 R CB -0.397 29.977 30.300 0.124 0.000 0.851 223 R HN 0.467 nan 8.270 nan 0.000 0.434 224 W N 1.004 122.320 121.300 0.027 0.000 2.358 224 W HA -0.195 4.465 4.660 0.000 0.000 0.303 224 W C 1.442 177.951 176.519 -0.016 0.000 1.208 224 W CA 1.114 58.471 57.345 0.020 0.000 1.274 224 W CB -0.233 29.250 29.460 0.038 0.000 1.138 224 W HN 0.122 nan 8.180 nan 0.000 0.515 225 I N 1.793 122.181 120.570 -0.303 0.000 2.226 225 I HA -0.354 3.816 4.170 0.000 0.000 0.245 225 I C 2.902 178.809 176.117 -0.350 0.000 1.100 225 I CA 1.999 63.044 61.300 -0.425 0.000 1.374 225 I CB -0.667 37.224 38.000 -0.180 0.000 1.057 225 I HN 0.005 nan 8.210 nan 0.000 0.413 226 S N 0.092 115.673 115.700 -0.198 0.000 2.387 226 S HA -0.087 4.383 4.470 0.000 0.000 0.226 226 S C 1.967 176.465 174.600 -0.170 0.000 1.026 226 S CA 0.922 59.034 58.200 -0.146 0.000 0.972 226 S CB -0.690 62.466 63.200 -0.073 0.000 0.814 226 S HN 0.222 nan 8.310 nan 0.000 0.477 227 V N 2.700 122.507 119.914 -0.178 0.000 2.667 227 V HA -0.062 4.058 4.120 0.000 0.000 0.252 227 V C 2.997 178.930 176.094 -0.268 0.000 1.065 227 V CA 1.741 63.952 62.300 -0.148 0.000 1.083 227 V CB -0.538 31.270 31.823 -0.025 0.000 0.692 227 V HN 0.835 nan 8.190 nan 0.000 0.468 228 S N -0.341 115.013 115.700 -0.576 0.000 2.458 228 S HA 0.178 4.648 4.470 0.000 0.000 0.223 228 S C 1.786 176.135 174.600 -0.419 0.000 1.019 228 S CA 0.820 58.574 58.200 -0.743 0.000 0.937 228 S CB 0.372 62.494 63.200 -1.797 0.000 0.788 228 S HN 1.103 nan 8.310 nan 0.000 0.511 229 G N 1.069 109.658 108.800 -0.352 0.000 2.155 229 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 229 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 229 G C 0.873 175.650 174.900 -0.204 0.000 0.983 229 G CA 0.739 45.707 45.100 -0.221 0.000 0.676 229 G HN 1.425 nan 8.290 nan 0.000 0.528 230 V N -2.530 117.214 119.914 -0.283 0.000 2.594 230 V HA 0.247 4.367 4.120 0.000 0.000 0.253 230 V C 2.683 178.701 176.094 -0.127 0.000 1.069 230 V CA 2.216 64.409 62.300 -0.177 0.000 1.082 230 V CB -0.811 30.916 31.823 -0.161 0.000 0.680 230 V HN 1.460 nan 8.190 nan 0.000 0.469 231 A N 0.098 122.833 122.820 -0.143 0.000 2.235 231 A HA -0.047 4.274 4.320 0.000 0.000 0.208 231 A C 1.690 179.227 177.584 -0.078 0.000 1.172 231 A CA 1.030 53.008 52.037 -0.098 0.000 0.786 231 A CB -0.693 18.250 19.000 -0.094 0.000 0.804 231 A HN 0.545 nan 8.150 nan 0.000 0.479 232 D N 0.354 120.706 120.400 -0.081 0.000 2.265 232 D HA -0.081 4.559 4.640 0.000 0.000 0.208 232 D C 0.015 176.284 176.300 -0.052 0.000 0.977 232 D CA 1.348 55.311 54.000 -0.062 0.000 0.871 232 D CB 0.088 40.853 40.800 -0.059 0.000 0.925 232 D HN 0.480 nan 8.370 nan 0.000 0.485 233 D N -1.953 118.414 120.400 -0.055 0.000 2.736 233 D HA 0.156 4.796 4.640 0.000 0.000 0.243 233 D C -2.157 174.108 176.300 -0.058 0.000 1.304 233 D CA -2.029 51.940 54.000 -0.051 0.000 0.934 233 D CB 2.077 42.848 40.800 -0.048 0.000 1.382 233 D HN -0.288 nan 8.370 nan 0.000 0.571 234 P HA -0.117 nan 4.420 nan 0.000 0.217 234 P C 0.825 178.081 177.300 -0.073 0.000 1.148 234 P CA 0.899 63.966 63.100 -0.054 0.000 0.834 234 P CB 0.339 32.012 31.700 -0.045 0.000 0.783 235 N N -1.381 117.265 118.700 -0.089 0.000 2.512 235 N HA -0.034 4.706 4.740 0.000 0.000 0.183 235 N C 0.415 175.794 175.510 -0.218 0.000 1.073 235 N CA 0.527 53.495 53.050 -0.137 0.000 0.911 235 N CB -0.786 37.629 38.487 -0.119 0.000 0.964 235 N HN 0.190 nan 8.380 nan 0.000 0.447 236 N N 1.062 119.673 118.700 -0.148 0.000 2.454 236 N HA -0.054 4.686 4.740 0.000 0.000 0.254 236 N C -0.177 175.253 175.510 -0.134 0.000 1.228 236 N CA 0.228 53.201 53.050 -0.128 0.000 0.900 236 N CB 0.211 38.675 38.487 -0.039 0.000 1.089 236 N HN 0.147 nan 8.380 nan 0.000 0.449 237 Y N 1.119 121.453 120.300 0.058 0.000 2.597 237 Y HA -0.090 4.460 4.550 0.000 0.000 0.336 237 Y C 1.664 177.615 175.900 0.084 0.000 1.216 237 Y CA -0.486 57.665 58.100 0.084 0.000 1.463 237 Y CB 0.517 39.046 38.460 0.114 0.000 1.303 237 Y HN 0.439 nan 8.280 nan 0.000 0.576 238 L N 2.755 124.114 121.223 0.227 0.000 2.012 238 L HA -0.105 4.235 4.340 0.000 0.000 0.210 238 L C -0.073 176.830 176.870 0.055 0.000 1.073 238 L CA 1.652 56.518 54.840 0.042 0.000 0.748 238 L CB -0.441 41.549 42.059 -0.115 0.000 0.891 238 L HN 0.421 nan 8.230 nan 0.000 0.431 239 F N -0.526 119.625 119.950 0.336 0.000 2.421 239 F HA 0.463 4.990 4.527 0.000 0.000 0.337 239 F C 0.542 176.477 175.800 0.224 0.000 1.105 239 F CA -0.559 57.577 58.000 0.226 0.000 1.049 239 F CB 0.934 39.924 39.000 -0.016 0.000 1.139 239 F HN 0.143 nan 8.300 nan 0.000 0.479 240 C N 1.330 120.902 119.300 0.453 0.000 3.236 240 C HA 0.782 5.242 4.460 0.000 0.000 0.312 240 C C -0.489 174.636 174.990 0.224 0.000 1.374 240 C CA -1.586 57.619 59.018 0.312 0.000 1.455 240 C CB 1.797 29.733 27.740 0.326 0.000 1.834 240 C HN 0.994 nan 8.230 nan 0.000 0.460 241 R N 0.986 121.575 120.500 0.148 0.000 2.641 241 R HA 0.693 5.033 4.340 0.000 0.000 0.269 241 R C -1.242 175.142 176.300 0.141 0.000 1.074 241 R CA -0.322 55.836 56.100 0.096 0.000 1.133 241 R CB 0.286 30.619 30.300 0.055 0.000 1.029 241 R HN 0.598 nan 8.270 nan 0.000 0.488 242 V N 2.858 122.834 119.914 0.105 0.000 2.409 242 V HA 0.324 4.444 4.120 0.000 0.000 0.290 242 V C 0.238 176.376 176.094 0.073 0.000 1.017 242 V CA -0.865 61.509 62.300 0.123 0.000 0.841 242 V CB 1.369 33.284 31.823 0.154 0.000 1.003 242 V HN 0.726 nan 8.190 nan 0.000 0.426 243 R N 2.721 123.262 120.500 0.067 0.000 2.726 243 R HA 0.227 4.567 4.340 0.000 0.000 0.272 243 R C 1.611 177.936 176.300 0.042 0.000 1.097 243 R CA -0.451 55.677 56.100 0.046 0.000 1.198 243 R CB 0.740 31.065 30.300 0.042 0.000 1.114 243 R HN 0.789 nan 8.270 nan 0.000 0.550 244 K N 0.693 121.112 120.400 0.032 0.000 2.218 244 K HA -0.240 4.080 4.320 0.000 0.000 0.205 244 K C 0.911 177.529 176.600 0.031 0.000 1.046 244 K CA 2.342 58.646 56.287 0.029 0.000 0.933 244 K CB -0.454 32.060 32.500 0.022 0.000 0.728 244 K HN 0.708 nan 8.250 nan 0.000 0.454 245 N N 0.051 118.771 118.700 0.032 0.000 2.461 245 N HA 0.019 4.759 4.740 0.000 0.000 0.188 245 N C 0.757 176.290 175.510 0.038 0.000 1.134 245 N CA 0.222 53.291 53.050 0.031 0.000 0.878 245 N CB 0.183 38.686 38.487 0.027 0.000 0.972 245 N HN 0.350 nan 8.380 nan 0.000 0.456 246 G N 0.164 108.993 108.800 0.049 0.000 2.147 246 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 246 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 246 G C -0.246 174.697 174.900 0.072 0.000 1.005 246 G CA 0.163 45.302 45.100 0.065 0.000 0.713 246 G HN 0.241 nan 8.290 nan 0.000 0.515 247 V N 0.786 120.738 119.914 0.063 0.000 2.394 247 V HA 0.745 4.865 4.120 0.000 0.000 0.282 247 V C 0.898 177.042 176.094 0.083 0.000 1.031 247 V CA -0.328 62.007 62.300 0.058 0.000 0.881 247 V CB 1.371 33.216 31.823 0.037 0.000 0.982 247 V HN 1.027 nan 8.190 nan 0.000 0.451 248 A N 4.083 126.957 122.820 0.091 0.000 2.371 248 A HA 0.738 5.058 4.320 0.000 0.000 0.257 248 A C 0.498 178.132 177.584 0.084 0.000 1.089 248 A CA 0.086 52.204 52.037 0.135 0.000 0.794 248 A CB 0.633 19.704 19.000 0.120 0.000 1.029 248 A HN 1.384 nan 8.150 nan 0.000 0.488 249 A N 3.886 126.773 122.820 0.112 0.000 2.786 249 A HA 0.632 4.952 4.320 0.000 0.000 0.346 249 A C -2.569 175.074 177.584 0.098 0.000 1.265 249 A CA -1.471 50.615 52.037 0.082 0.000 0.858 249 A CB -0.360 18.686 19.000 0.076 0.000 1.118 249 A HN 0.603 nan 8.150 nan 0.000 0.482 250 P HA 0.258 nan 4.420 nan 0.000 0.268 250 P C 0.001 177.350 177.300 0.083 0.000 1.208 250 P CA 0.356 63.502 63.100 0.076 0.000 0.777 250 P CB 0.843 32.548 31.700 0.007 0.000 0.875 251 S N 0.298 116.067 115.700 0.115 0.000 2.542 251 S HA 0.570 5.040 4.470 0.000 0.000 0.276 251 S C 0.014 174.676 174.600 0.104 0.000 1.148 251 S CA -0.110 58.160 58.200 0.116 0.000 0.886 251 S CB 0.842 64.137 63.200 0.158 0.000 1.109 251 S HN 0.341 nan 8.310 nan 0.000 0.458 252 A N 2.336 125.162 122.820 0.010 0.000 2.267 252 A HA 0.261 4.581 4.320 0.000 0.000 0.213 252 A C 1.568 179.125 177.584 -0.045 0.000 1.192 252 A CA 1.155 53.104 52.037 -0.146 0.000 0.851 252 A CB -0.459 18.461 19.000 -0.133 0.000 0.881 252 A HN 1.130 nan 8.150 nan 0.000 0.494 253 T N -4.629 110.009 114.554 0.140 0.000 2.964 253 T HA 0.260 4.610 4.350 0.000 0.000 0.249 253 T C 0.718 175.581 174.700 0.271 0.000 1.000 253 T CA 0.641 62.849 62.100 0.181 0.000 0.992 253 T CB -0.044 68.881 68.868 0.094 0.000 1.087 253 T HN 0.200 nan 8.240 nan 0.000 0.489 254 S N 1.292 117.157 115.700 0.275 0.000 2.456 254 S HA 0.494 4.964 4.470 0.000 0.000 0.316 254 S C -0.764 173.901 174.600 0.109 0.000 1.089 254 S CA -0.718 57.581 58.200 0.164 0.000 1.101 254 S CB 1.093 64.354 63.200 0.102 0.000 0.995 254 S HN 0.461 nan 8.310 nan 0.000 0.468 255 Q N 2.868 122.552 119.800 -0.193 0.000 2.260 255 Q HA 0.408 4.748 4.340 0.000 0.000 0.242 255 Q C -0.275 175.632 176.000 -0.155 0.000 0.932 255 Q CA -0.556 54.977 55.803 -0.449 0.000 0.891 255 Q CB 1.106 29.470 28.738 -0.624 0.000 1.222 255 Q HN 0.643 nan 8.270 nan 0.000 0.453 256 L N 2.007 123.171 121.223 -0.099 0.000 2.525 256 L HA 0.006 4.346 4.340 0.000 0.000 0.278 256 L C 0.377 177.185 176.870 -0.103 0.000 1.218 256 L CA -0.009 54.788 54.840 -0.072 0.000 0.878 256 L CB 0.526 42.542 42.059 -0.072 0.000 1.127 256 L HN 0.802 nan 8.230 nan 0.000 0.492 257 S N 0.722 116.373 115.700 -0.081 0.000 2.572 257 S HA 0.020 4.490 4.470 0.000 0.000 0.279 257 S C 1.319 175.873 174.600 -0.077 0.000 1.341 257 S CA -0.190 57.972 58.200 -0.063 0.000 1.043 257 S CB 1.324 64.501 63.200 -0.038 0.000 0.887 257 S HN 0.798 nan 8.310 nan 0.000 0.516 258 T N 0.342 114.872 114.554 -0.040 0.000 2.803 258 T HA -0.201 4.149 4.350 0.000 0.000 0.269 258 T C 1.780 176.464 174.700 -0.026 0.000 1.052 258 T CA 1.179 63.265 62.100 -0.023 0.000 1.136 258 T CB -0.441 68.440 68.868 0.023 0.000 0.864 258 T HN 0.608 nan 8.240 nan 0.000 0.467 259 R N 2.332 122.820 120.500 -0.020 0.000 2.094 259 R HA 0.050 4.391 4.340 0.000 0.000 0.239 259 R C 2.686 178.957 176.300 -0.047 0.000 1.137 259 R CA 1.981 58.070 56.100 -0.018 0.000 0.943 259 R CB -1.361 28.933 30.300 -0.010 0.000 0.850 259 R HN 0.530 nan 8.270 nan 0.000 0.433 260 A N 0.254 123.023 122.820 -0.085 0.000 1.940 260 A HA -0.114 4.206 4.320 0.000 0.000 0.219 260 A C 2.310 179.752 177.584 -0.237 0.000 1.176 260 A CA 1.634 53.590 52.037 -0.136 0.000 0.631 260 A CB -0.638 18.276 19.000 -0.145 0.000 0.814 260 A HN 0.358 nan 8.150 nan 0.000 0.446 261 L N -0.890 120.150 121.223 -0.304 0.000 2.046 261 L HA -0.211 4.129 4.340 0.000 0.000 0.208 261 L C 2.560 179.329 176.870 -0.168 0.000 1.077 261 L CA 1.697 56.210 54.840 -0.545 0.000 0.747 261 L CB -0.758 40.995 42.059 -0.510 0.000 0.896 261 L HN 0.465 nan 8.230 nan 0.000 0.432 262 E N 0.338 120.561 120.200 0.039 0.000 2.085 262 E HA -0.186 4.164 4.350 0.000 0.000 0.194 262 E C 2.243 178.930 176.600 0.145 0.000 0.994 262 E CA 1.105 57.615 56.400 0.183 0.000 0.801 262 E CB -0.353 29.413 29.700 0.110 0.000 0.743 262 E HN 0.561 nan 8.360 nan 0.000 0.453 263 G N 1.165 109.981 108.800 0.027 0.000 2.450 263 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 263 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 263 G C 1.563 176.473 174.900 0.016 0.000 1.130 263 G CA 0.632 45.743 45.100 0.019 0.000 0.760 263 G HN 0.142 nan 8.290 nan 0.000 0.557 264 I N -0.565 119.954 120.570 -0.084 0.000 2.252 264 I HA -0.082 4.088 4.170 0.000 0.000 0.245 264 I C 2.391 178.519 176.117 0.019 0.000 1.102 264 I CA 0.730 61.952 61.300 -0.130 0.000 1.385 264 I CB -0.270 37.485 38.000 -0.408 0.000 1.064 264 I HN 0.046 nan 8.210 nan 0.000 0.414 265 F N 1.119 121.136 119.950 0.112 0.000 2.102 265 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 265 F C 2.664 178.647 175.800 0.306 0.000 1.105 265 F CA 1.745 59.870 58.000 0.208 0.000 1.239 265 F CB -0.441 38.680 39.000 0.203 0.000 0.991 265 F HN 0.085 nan 8.300 nan 0.000 0.474 266 E N 0.042 120.473 120.200 0.385 0.000 2.072 266 E HA -0.185 4.165 4.350 0.000 0.000 0.191 266 E C 2.330 179.082 176.600 0.252 0.000 0.985 266 E CA 0.954 57.518 56.400 0.273 0.000 0.801 266 E CB -0.165 29.629 29.700 0.156 0.000 0.750 266 E HN 0.313 nan 8.360 nan 0.000 0.452 267 A N 0.311 123.243 122.820 0.187 0.000 1.933 267 A HA -0.150 4.170 4.320 0.000 0.000 0.218 267 A C 2.350 180.048 177.584 0.190 0.000 1.175 267 A CA 1.932 54.055 52.037 0.142 0.000 0.628 267 A CB -0.864 18.181 19.000 0.074 0.000 0.814 267 A HN 0.310 nan 8.150 nan 0.000 0.444 268 T N -1.229 113.480 114.554 0.258 0.000 2.746 268 T HA -0.168 4.182 4.350 0.000 0.000 0.267 268 T C 1.892 176.890 174.700 0.497 0.000 1.039 268 T CA 1.416 63.725 62.100 0.349 0.000 1.142 268 T CB -0.469 68.618 68.868 0.365 0.000 0.866 268 T HN 0.667 nan 8.240 nan 0.000 0.444 269 H N 1.306 120.645 119.070 0.448 0.000 2.357 269 H HA 0.022 4.578 4.556 0.000 0.000 0.301 269 H C 2.640 178.049 175.328 0.134 0.000 1.082 269 H CA 1.640 57.773 56.048 0.142 0.000 1.342 269 H CB -0.029 29.640 29.762 -0.156 0.000 1.389 269 H HN 0.238 nan 8.280 nan 0.000 0.511 270 R N 0.280 120.904 120.500 0.207 0.000 2.091 270 R HA -0.143 4.197 4.340 0.000 0.000 0.238 270 R C 2.605 178.928 176.300 0.039 0.000 1.136 270 R CA 1.429 57.600 56.100 0.117 0.000 0.959 270 R CB -0.395 29.977 30.300 0.120 0.000 0.856 270 R HN 0.280 nan 8.270 nan 0.000 0.437 271 L N 0.803 122.060 121.223 0.057 0.000 2.051 271 L HA -0.196 4.144 4.340 0.000 0.000 0.214 271 L C 1.890 178.716 176.870 -0.073 0.000 1.076 271 L CA 1.905 56.755 54.840 0.016 0.000 0.758 271 L CB -0.156 41.937 42.059 0.057 0.000 0.890 271 L HN 0.317 nan 8.230 nan 0.000 0.433 272 I N -2.939 117.533 120.570 -0.163 0.000 3.035 272 I HA -0.135 4.035 4.170 0.000 0.000 0.271 272 I C 0.983 176.695 176.117 -0.675 0.000 1.190 272 I CA 0.604 61.637 61.300 -0.444 0.000 1.472 272 I CB 0.093 37.744 38.000 -0.582 0.000 1.116 272 I HN 0.158 nan 8.210 nan 0.000 0.443 273 Y N 0.488 120.631 120.300 -0.263 0.000 2.527 273 Y HA 0.468 5.018 4.550 -0.000 0.000 0.247 273 Y C 1.319 177.141 175.900 -0.130 0.000 1.138 273 Y CA 0.098 58.047 58.100 -0.252 0.000 1.228 273 Y CB 0.500 38.671 38.460 -0.482 0.000 1.252 273 Y HN 0.125 nan 8.280 nan 0.000 0.531 274 G N 1.387 110.193 108.800 0.010 0.000 2.693 274 G HA2 -0.070 3.890 3.960 0.000 0.000 0.226 274 G HA3 -0.070 3.890 3.960 0.000 0.000 0.226 274 G C 0.013 174.955 174.900 0.071 0.000 1.354 274 G CA -0.744 44.376 45.100 0.034 0.000 0.873 274 G HN 0.612 nan 8.290 nan 0.000 0.562 275 A N -0.123 122.731 122.820 0.057 0.000 2.466 275 A HA 0.519 4.839 4.320 0.000 0.000 0.238 275 A C 0.935 178.558 177.584 0.064 0.000 1.074 275 A CA 1.088 53.160 52.037 0.058 0.000 0.774 275 A CB 0.103 19.125 19.000 0.037 0.000 1.015 275 A HN 0.837 nan 8.150 nan 0.000 0.498 276 K N 0.953 121.386 120.400 0.055 0.000 2.489 276 K HA 0.010 4.330 4.320 0.000 0.000 0.278 276 K C 0.137 176.748 176.600 0.018 0.000 1.000 276 K CA 0.232 56.538 56.287 0.033 0.000 1.012 276 K CB 0.285 32.789 32.500 0.007 0.000 0.903 276 K HN 0.874 nan 8.250 nan 0.000 0.485 277 D N 1.571 121.977 120.400 0.009 0.000 2.429 277 D HA -0.131 4.509 4.640 0.000 0.000 0.233 277 D C 0.329 176.625 176.300 -0.006 0.000 1.202 277 D CA 0.441 54.441 54.000 0.000 0.000 0.879 277 D CB 0.659 41.454 40.800 -0.008 0.000 1.212 277 D HN 0.582 nan 8.370 nan 0.000 0.465 278 D N -0.894 119.503 120.400 -0.006 0.000 2.349 278 D HA -0.020 4.620 4.640 0.000 0.000 0.214 278 D C 1.432 177.724 176.300 -0.013 0.000 1.063 278 D CA 0.362 54.357 54.000 -0.008 0.000 0.847 278 D CB -0.146 40.652 40.800 -0.004 0.000 0.933 278 D HN 0.243 nan 8.370 nan 0.000 0.513 279 S N 0.012 115.703 115.700 -0.016 0.000 2.462 279 S HA -0.035 4.435 4.470 0.000 0.000 0.243 279 S C 2.163 176.748 174.600 -0.025 0.000 1.003 279 S CA 0.658 58.847 58.200 -0.019 0.000 0.970 279 S CB -1.086 62.103 63.200 -0.019 0.000 0.762 279 S HN 0.690 nan 8.310 nan 0.000 0.510 280 G N 0.316 109.098 108.800 -0.029 0.000 2.168 280 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 280 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 280 G C -0.063 174.806 174.900 -0.052 0.000 0.977 280 G CA 0.419 45.496 45.100 -0.038 0.000 0.659 280 G HN 0.659 nan 8.290 nan 0.000 0.533 281 Q N -0.242 119.528 119.800 -0.050 0.000 2.454 281 Q HA 0.384 4.724 4.340 0.000 0.000 0.247 281 Q C 0.932 176.872 176.000 -0.100 0.000 1.028 281 Q CA -0.062 55.705 55.803 -0.060 0.000 0.910 281 Q CB 0.589 29.306 28.738 -0.035 0.000 1.276 281 Q HN 0.414 nan 8.270 nan 0.000 0.489 282 R N 0.696 121.106 120.500 -0.149 0.000 2.490 282 R HA 0.098 4.439 4.340 0.000 0.000 0.278 282 R C -0.600 175.594 176.300 -0.178 0.000 1.069 282 R CA 0.031 55.935 56.100 -0.326 0.000 1.080 282 R CB 0.417 30.355 30.300 -0.603 0.000 1.030 282 R HN 0.736 nan 8.270 nan 0.000 0.491 283 Y N -0.026 120.232 120.300 -0.070 0.000 4.234 283 Y HA -0.254 4.296 4.550 0.000 0.000 0.239 283 Y C 0.910 176.719 175.900 -0.152 0.000 1.197 283 Y CA -0.325 57.719 58.100 -0.092 0.000 2.027 283 Y CB -1.731 36.694 38.460 -0.058 0.000 1.619 283 Y HN 0.631 nan 8.280 nan 0.000 0.704 284 L N -0.698 120.484 121.223 -0.068 0.000 2.341 284 L HA 0.188 4.528 4.340 0.000 0.000 0.214 284 L C 1.519 178.138 176.870 -0.417 0.000 1.115 284 L CA 0.913 55.657 54.840 -0.161 0.000 0.820 284 L CB 0.015 42.009 42.059 -0.107 0.000 0.944 284 L HN 0.408 nan 8.230 nan 0.000 0.452 285 A N -1.877 120.667 122.820 -0.459 0.000 2.387 285 A HA 0.477 4.797 4.320 0.000 0.000 0.298 285 A C -1.228 176.107 177.584 -0.414 0.000 1.165 285 A CA -0.627 50.868 52.037 -0.903 0.000 0.814 285 A CB 0.542 19.288 19.000 -0.423 0.000 1.357 285 A HN 0.011 nan 8.150 nan 0.000 0.443 286 W N 1.098 122.318 121.300 -0.133 0.000 2.148 286 W HA 0.425 5.085 4.660 -0.000 0.000 0.347 286 W C 0.798 177.309 176.519 -0.013 0.000 1.288 286 W CA 0.556 57.912 57.345 0.019 0.000 1.252 286 W CB 0.605 30.226 29.460 0.268 0.000 1.156 286 W HN 0.936 nan 8.180 nan 0.000 0.580 287 S N -0.449 115.263 115.700 0.021 0.000 2.840 287 S HA 0.614 5.084 4.470 0.000 0.000 0.307 287 S C 0.877 175.191 174.600 -0.477 0.000 1.180 287 S CA -0.229 57.946 58.200 -0.043 0.000 0.846 287 S CB 1.192 64.476 63.200 0.140 0.000 1.233 287 S HN 0.519 nan 8.310 nan 0.000 0.548 288 G N -0.017 108.717 108.800 -0.111 0.000 2.475 288 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 288 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 288 G C 1.084 175.888 174.900 -0.160 0.000 1.125 288 G CA 1.393 46.471 45.100 -0.036 0.000 0.755 288 G HN 0.879 nan 8.290 nan 0.000 0.565 289 H N -0.228 118.703 119.070 -0.232 0.000 2.539 289 H HA 0.303 4.859 4.556 0.000 0.000 0.267 289 H C 2.506 177.655 175.328 -0.300 0.000 0.982 289 H CA 0.673 56.606 56.048 -0.192 0.000 1.146 289 H CB 0.350 30.054 29.762 -0.097 0.000 1.382 289 H HN 0.258 nan 8.280 nan 0.000 0.577 290 S N -0.499 114.914 115.700 -0.479 0.000 2.382 290 S HA -0.126 4.344 4.470 0.000 0.000 0.228 290 S C 2.267 176.735 174.600 -0.220 0.000 1.027 290 S CA 0.890 58.883 58.200 -0.345 0.000 0.991 290 S CB -0.151 62.880 63.200 -0.281 0.000 0.823 290 S HN 0.619 nan 8.310 nan 0.000 0.469 291 A N 1.566 124.246 122.820 -0.234 0.000 2.016 291 A HA 0.044 4.364 4.320 0.000 0.000 0.217 291 A C 2.077 179.618 177.584 -0.071 0.000 1.162 291 A CA 0.597 52.678 52.037 0.073 0.000 0.662 291 A CB -0.245 18.858 19.000 0.172 0.000 0.812 291 A HN 0.401 nan 8.150 nan 0.000 0.450 292 R N -0.571 119.787 120.500 -0.237 0.000 2.090 292 R HA -0.039 4.301 4.340 0.000 0.000 0.228 292 R C 1.910 178.118 176.300 -0.154 0.000 1.110 292 R CA 1.344 57.323 56.100 -0.201 0.000 0.973 292 R CB -0.496 29.608 30.300 -0.327 0.000 0.869 292 R HN 0.355 nan 8.270 nan 0.000 0.440 293 V N 0.501 120.174 119.914 -0.401 0.000 2.358 293 V HA -0.148 3.972 4.120 0.000 0.000 0.246 293 V C 2.409 178.379 176.094 -0.205 0.000 1.047 293 V CA 2.133 64.115 62.300 -0.530 0.000 1.035 293 V CB -0.955 30.492 31.823 -0.628 0.000 0.658 293 V HN 0.536 nan 8.190 nan 0.000 0.452 294 G N -0.239 108.515 108.800 -0.077 0.000 2.433 294 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 294 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 294 G C 1.790 176.744 174.900 0.089 0.000 1.186 294 G CA 1.124 46.257 45.100 0.055 0.000 0.779 294 G HN 0.603 nan 8.290 nan 0.000 0.543 295 A N 1.187 123.996 122.820 -0.020 0.000 1.902 295 A HA 0.224 4.544 4.320 0.000 0.000 0.217 295 A C 2.837 180.384 177.584 -0.061 0.000 1.181 295 A CA 2.378 54.277 52.037 -0.230 0.000 0.623 295 A CB -0.859 17.833 19.000 -0.514 0.000 0.818 295 A HN 0.864 nan 8.150 nan 0.000 0.443 296 A N -0.134 122.695 122.820 0.015 0.000 1.908 296 A HA -0.208 4.112 4.320 0.000 0.000 0.218 296 A C 2.254 179.851 177.584 0.021 0.000 1.181 296 A CA 1.720 53.789 52.037 0.053 0.000 0.627 296 A CB -0.480 18.539 19.000 0.032 0.000 0.818 296 A HN 0.578 nan 8.150 nan 0.000 0.445 297 R N -0.405 120.104 120.500 0.015 0.000 2.073 297 R HA -0.107 4.233 4.340 0.000 0.000 0.234 297 R C 1.680 178.001 176.300 0.035 0.000 1.134 297 R CA 1.446 57.560 56.100 0.023 0.000 0.952 297 R CB -0.437 29.876 30.300 0.022 0.000 0.850 297 R HN 0.468 nan 8.270 nan 0.000 0.433 298 D N 0.414 120.848 120.400 0.057 0.000 2.178 298 D HA -0.159 4.481 4.640 0.000 0.000 0.201 298 D C 1.897 178.225 176.300 0.047 0.000 0.980 298 D CA 1.328 55.372 54.000 0.073 0.000 0.842 298 D CB -0.044 40.849 40.800 0.154 0.000 0.948 298 D HN 0.263 nan 8.370 nan 0.000 0.472 299 M N 0.388 120.004 119.600 0.028 0.000 2.123 299 M HA -0.071 4.409 4.480 0.000 0.000 0.263 299 M C 2.393 178.705 176.300 0.021 0.000 1.069 299 M CA 1.096 56.408 55.300 0.021 0.000 1.133 299 M CB -0.164 32.446 32.600 0.017 0.000 1.356 299 M HN -0.043 nan 8.290 nan 0.000 0.415 300 A N 0.802 123.633 122.820 0.018 0.000 1.865 300 A HA -0.209 4.111 4.320 0.000 0.000 0.217 300 A C 2.122 179.714 177.584 0.013 0.000 1.191 300 A CA 1.877 53.920 52.037 0.011 0.000 0.623 300 A CB -0.805 18.198 19.000 0.004 0.000 0.826 300 A HN 0.421 nan 8.150 nan 0.000 0.444 301 R N -0.719 119.792 120.500 0.018 0.000 2.133 301 R HA -0.167 4.173 4.340 0.000 0.000 0.247 301 R C 2.041 178.352 176.300 0.019 0.000 1.151 301 R CA 1.344 57.455 56.100 0.019 0.000 0.971 301 R CB -0.433 29.881 30.300 0.025 0.000 0.866 301 R HN 0.518 nan 8.270 nan 0.000 0.447 302 A N -0.332 122.501 122.820 0.022 0.000 2.251 302 A HA 0.241 4.561 4.320 0.000 0.000 0.209 302 A C 1.311 178.905 177.584 0.016 0.000 1.187 302 A CA 0.660 52.709 52.037 0.021 0.000 0.823 302 A CB -0.022 18.993 19.000 0.026 0.000 0.846 302 A HN 0.464 nan 8.150 nan 0.000 0.486 303 G N -1.177 107.631 108.800 0.013 0.000 2.148 303 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 303 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 303 G C 0.234 175.140 174.900 0.010 0.000 0.981 303 G CA 0.118 45.224 45.100 0.010 0.000 0.670 303 G HN 0.782 nan 8.290 nan 0.000 0.528 304 V N 1.958 121.880 119.914 0.013 0.000 2.617 304 V HA 0.364 4.484 4.120 0.000 0.000 0.304 304 V C 1.533 177.635 176.094 0.013 0.000 1.040 304 V CA 0.512 62.821 62.300 0.015 0.000 1.149 304 V CB 1.004 32.838 31.823 0.018 0.000 0.914 304 V HN 1.116 nan 8.190 nan 0.000 0.487 305 S N 5.115 120.823 115.700 0.013 0.000 2.579 305 S HA 0.255 4.725 4.470 0.000 0.000 0.275 305 S C 1.077 175.686 174.600 0.015 0.000 1.345 305 S CA -0.416 57.790 58.200 0.010 0.000 1.031 305 S CB 0.437 63.643 63.200 0.010 0.000 0.892 305 S HN 0.478 nan 8.310 nan 0.000 0.529 306 I N 1.854 122.429 120.570 0.007 0.000 2.194 306 I HA -0.095 4.075 4.170 0.000 0.000 0.246 306 I C -0.773 175.362 176.117 0.029 0.000 1.093 306 I CA 1.114 62.418 61.300 0.007 0.000 1.355 306 I CB -1.336 36.657 38.000 -0.013 0.000 1.046 306 I HN 0.551 nan 8.210 nan 0.000 0.413 307 P HA -0.146 nan 4.420 nan 0.000 0.217 307 P C 1.349 178.680 177.300 0.051 0.000 1.150 307 P CA 1.364 64.488 63.100 0.039 0.000 0.832 307 P CB -0.007 31.708 31.700 0.025 0.000 0.787 308 E N -0.574 119.651 120.200 0.042 0.000 2.072 308 E HA -0.117 4.234 4.350 0.000 0.000 0.191 308 E C 2.015 178.657 176.600 0.069 0.000 0.985 308 E CA 0.814 57.240 56.400 0.043 0.000 0.801 308 E CB -0.479 29.238 29.700 0.029 0.000 0.750 308 E HN 0.227 nan 8.360 nan 0.000 0.452 309 I N 0.635 121.256 120.570 0.085 0.000 2.226 309 I HA -0.309 3.861 4.170 0.000 0.000 0.245 309 I C 2.471 178.756 176.117 0.280 0.000 1.100 309 I CA 1.079 62.464 61.300 0.142 0.000 1.374 309 I CB -0.182 37.876 38.000 0.096 0.000 1.057 309 I HN 0.190 nan 8.210 nan 0.000 0.413 310 M N 0.111 119.858 119.600 0.246 0.000 2.117 310 M HA -0.232 4.248 4.480 0.000 0.000 0.262 310 M C 2.355 178.800 176.300 0.241 0.000 1.065 310 M CA 1.851 57.370 55.300 0.366 0.000 1.114 310 M CB -0.425 32.304 32.600 0.215 0.000 1.361 310 M HN 0.253 nan 8.290 nan 0.000 0.408 311 Q N 0.849 120.716 119.800 0.111 0.000 2.230 311 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 311 Q C 1.715 177.699 176.000 -0.026 0.000 0.963 311 Q CA 1.852 57.671 55.803 0.027 0.000 0.866 311 Q CB -0.720 28.026 28.738 0.014 0.000 0.931 311 Q HN 0.380 nan 8.270 nan 0.000 0.452 312 A N 0.576 123.400 122.820 0.006 0.000 1.940 312 A HA 0.034 4.354 4.320 0.000 0.000 0.219 312 A C 2.182 179.669 177.584 -0.162 0.000 1.176 312 A CA 1.484 53.494 52.037 -0.045 0.000 0.631 312 A CB -1.068 17.932 19.000 -0.001 0.000 0.814 312 A HN 0.574 nan 8.150 nan 0.000 0.446 313 G N -2.675 105.969 108.800 -0.260 0.000 3.126 313 G HA2 0.400 4.360 3.960 0.000 0.000 0.224 313 G HA3 0.400 4.360 3.960 0.000 0.000 0.224 313 G C 1.024 175.316 174.900 -1.013 0.000 1.142 313 G CA 0.485 45.054 45.100 -0.885 0.000 0.759 313 G HN 1.617 nan 8.290 nan 0.000 0.550 314 G N -0.701 107.806 108.800 -0.488 0.000 2.160 314 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 314 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 314 G C 0.271 175.004 174.900 -0.278 0.000 1.022 314 G CA -0.115 44.783 45.100 -0.336 0.000 0.741 314 G HN 0.260 nan 8.290 nan 0.000 0.508 315 W N -0.123 121.187 121.300 0.017 0.000 2.313 315 W HA 0.543 5.203 4.660 0.000 0.000 0.328 315 W C 1.343 177.861 176.519 -0.002 0.000 1.197 315 W CA 0.324 57.678 57.345 0.014 0.000 1.235 315 W CB 1.068 30.538 29.460 0.016 0.000 1.158 315 W HN 0.367 nan 8.180 nan 0.000 0.578 316 T N -2.206 112.481 114.554 0.222 0.000 2.975 316 T HA 0.074 4.424 4.350 0.000 0.000 0.261 316 T C 0.050 174.800 174.700 0.082 0.000 0.984 316 T CA -0.228 61.941 62.100 0.115 0.000 0.911 316 T CB 0.116 69.026 68.868 0.070 0.000 1.127 316 T HN 0.369 nan 8.240 nan 0.000 0.514 317 N N 0.728 119.481 118.700 0.088 0.000 2.444 317 N HA 0.409 5.149 4.740 0.000 0.000 0.262 317 N C 1.027 176.516 175.510 -0.034 0.000 0.974 317 N CA -0.388 52.673 53.050 0.018 0.000 0.933 317 N CB 1.592 40.082 38.487 0.005 0.000 1.137 317 N HN -0.131 nan 8.380 nan 0.000 0.498 318 V N 3.526 123.413 119.914 -0.044 0.000 2.324 318 V HA -0.282 3.838 4.120 0.000 0.000 0.250 318 V C 1.737 177.740 176.094 -0.152 0.000 1.060 318 V CA 1.565 63.817 62.300 -0.080 0.000 1.042 318 V CB -0.461 31.328 31.823 -0.056 0.000 0.650 318 V HN 0.768 nan 8.190 nan 0.000 0.450 319 N N -0.194 118.419 118.700 -0.144 0.000 2.309 319 N HA -0.070 4.670 4.740 0.000 0.000 0.182 319 N C 1.650 176.984 175.510 -0.294 0.000 1.018 319 N CA 1.013 53.955 53.050 -0.181 0.000 0.876 319 N CB -0.207 38.205 38.487 -0.126 0.000 0.972 319 N HN 0.327 nan 8.380 nan 0.000 0.434 320 I N 0.759 121.126 120.570 -0.340 0.000 2.127 320 I HA -0.184 3.986 4.170 0.000 0.000 0.241 320 I C 2.294 177.788 176.117 -1.038 0.000 1.075 320 I CA 0.799 61.750 61.300 -0.581 0.000 1.334 320 I CB -1.273 36.468 38.000 -0.432 0.000 1.040 320 I HN -0.099 nan 8.210 nan 0.000 0.405 321 V N 0.307 119.710 119.914 -0.852 0.000 2.358 321 V HA -0.260 3.860 4.120 0.000 0.000 0.246 321 V C 2.655 178.448 176.094 -0.503 0.000 1.047 321 V CA 1.241 63.056 62.300 -0.808 0.000 1.035 321 V CB -0.494 31.023 31.823 -0.511 0.000 0.658 321 V HN 0.292 nan 8.190 nan 0.000 0.452 322 M N 0.011 119.397 119.600 -0.357 0.000 2.108 322 M HA -0.196 4.284 4.480 0.000 0.000 0.261 322 M C 1.971 178.140 176.300 -0.218 0.000 1.066 322 M CA 1.529 56.695 55.300 -0.223 0.000 1.107 322 M CB -1.895 30.606 32.600 -0.164 0.000 1.356 322 M HN 0.476 nan 8.290 nan 0.000 0.406 323 N N -0.776 117.736 118.700 -0.313 0.000 2.192 323 N HA -0.224 4.516 4.740 0.000 0.000 0.188 323 N C 1.433 176.888 175.510 -0.091 0.000 1.013 323 N CA 1.169 54.080 53.050 -0.231 0.000 0.863 323 N CB -0.131 38.176 38.487 -0.300 0.000 0.990 323 N HN 0.303 nan 8.380 nan 0.000 0.430 324 Y N 0.615 120.812 120.300 -0.171 0.000 2.337 324 Y HA 0.075 4.625 4.550 0.000 0.000 0.293 324 Y C 1.991 177.821 175.900 -0.116 0.000 1.123 324 Y CA 0.224 58.231 58.100 -0.155 0.000 1.201 324 Y CB -0.316 38.009 38.460 -0.224 0.000 1.011 324 Y HN 0.161 nan 8.280 nan 0.000 0.545 325 I N -1.281 119.302 120.570 0.022 0.000 4.082 325 I HA 0.211 4.381 4.170 0.000 0.000 0.337 325 I C 1.871 177.978 176.117 -0.016 0.000 1.352 325 I CA 0.022 61.322 61.300 0.000 0.000 1.097 325 I CB -0.091 37.897 38.000 -0.019 0.000 1.048 325 I HN -0.074 nan 8.210 nan 0.000 0.393 326 R N 2.083 122.566 120.500 -0.028 0.000 2.285 326 R HA -0.042 4.298 4.340 0.000 0.000 0.213 326 R C 0.721 177.010 176.300 -0.018 0.000 1.068 326 R CA 1.334 57.415 56.100 -0.031 0.000 1.004 326 R CB -0.849 29.424 30.300 -0.045 0.000 0.873 326 R HN 0.524 nan 8.270 nan 0.000 0.467 327 N N 0.944 119.639 118.700 -0.008 0.000 2.276 327 N HA 0.069 4.809 4.740 0.000 0.000 0.212 327 N C -0.197 175.312 175.510 -0.001 0.000 1.127 327 N CA -0.109 52.938 53.050 -0.004 0.000 0.834 327 N CB 0.172 38.659 38.487 -0.001 0.000 1.014 327 N HN 0.196 nan 8.380 nan 0.000 0.491 328 L N 0.542 121.764 121.223 -0.002 0.000 2.312 328 L HA 0.232 4.572 4.340 0.000 0.000 0.281 328 L C 0.906 177.775 176.870 -0.001 0.000 1.070 328 L CA -0.608 54.233 54.840 0.001 0.000 0.805 328 L CB 1.134 43.194 42.059 0.003 0.000 1.174 328 L HN -0.040 nan 8.230 nan 0.000 0.434 329 D N 0.706 121.107 120.400 0.001 0.000 2.158 329 D HA -0.181 4.459 4.640 0.000 0.000 0.197 329 D C 1.905 178.204 176.300 -0.001 0.000 0.995 329 D CA 1.962 55.962 54.000 -0.000 0.000 0.846 329 D CB 0.161 40.962 40.800 0.002 0.000 0.941 329 D HN 0.713 nan 8.370 nan 0.000 0.456 330 S N 0.331 116.031 115.700 -0.000 0.000 2.537 330 S HA -0.106 4.364 4.470 0.000 0.000 0.240 330 S C 1.170 175.767 174.600 -0.005 0.000 0.981 330 S CA 0.719 58.918 58.200 -0.001 0.000 0.948 330 S CB 0.090 63.291 63.200 0.001 0.000 0.759 330 S HN 0.163 nan 8.310 nan 0.000 0.531 331 E N 1.246 121.441 120.200 -0.008 0.000 2.734 331 E HA 0.117 4.467 4.350 0.000 0.000 0.211 331 E C 1.036 177.627 176.600 -0.015 0.000 0.991 331 E CA 0.517 56.909 56.400 -0.014 0.000 1.065 331 E CB 0.260 29.948 29.700 -0.019 0.000 1.047 331 E HN 0.784 nan 8.360 nan 0.000 0.470 332 T N -1.818 112.730 114.554 -0.011 0.000 3.055 332 T HA 0.255 4.605 4.350 0.000 0.000 0.265 332 T C 1.145 175.838 174.700 -0.012 0.000 1.111 332 T CA 0.508 62.602 62.100 -0.011 0.000 1.118 332 T CB 0.203 69.067 68.868 -0.008 0.000 0.909 332 T HN 0.280 nan 8.240 nan 0.000 0.501 333 G N 0.292 109.084 108.800 -0.012 0.000 2.655 333 G HA2 0.220 4.180 3.960 0.000 0.000 0.680 333 G HA3 0.220 4.180 3.960 0.000 0.000 0.680 333 G C 0.693 175.587 174.900 -0.010 0.000 1.302 333 G CA -0.376 44.716 45.100 -0.013 0.000 0.872 333 G HN 0.791 nan 8.290 nan 0.000 0.540 334 A N -0.679 122.135 122.820 -0.010 0.000 1.933 334 A HA 0.101 4.421 4.320 0.000 0.000 0.218 334 A C 2.593 180.172 177.584 -0.007 0.000 1.175 334 A CA 2.792 54.824 52.037 -0.008 0.000 0.628 334 A CB -0.359 18.636 19.000 -0.008 0.000 0.814 334 A HN 0.786 nan 8.150 nan 0.000 0.444 335 M N -0.555 119.040 119.600 -0.008 0.000 2.132 335 M HA -0.076 4.404 4.480 0.000 0.000 0.263 335 M C 2.235 178.531 176.300 -0.006 0.000 1.065 335 M CA 1.189 56.485 55.300 -0.007 0.000 1.122 335 M CB -1.382 31.213 32.600 -0.008 0.000 1.365 335 M HN 0.231 nan 8.290 nan 0.000 0.411 336 V N -0.074 119.836 119.914 -0.007 0.000 2.287 336 V HA -0.284 3.837 4.120 0.000 0.000 0.248 336 V C 2.581 178.673 176.094 -0.005 0.000 1.053 336 V CA 1.931 64.227 62.300 -0.005 0.000 1.027 336 V CB -0.739 31.081 31.823 -0.006 0.000 0.646 336 V HN 0.436 nan 8.190 nan 0.000 0.447 337 R N -0.768 119.729 120.500 -0.005 0.000 2.083 337 R HA -0.173 4.167 4.340 0.000 0.000 0.237 337 R C 2.231 178.529 176.300 -0.004 0.000 1.137 337 R CA 1.597 57.695 56.100 -0.004 0.000 0.951 337 R CB -0.353 29.944 30.300 -0.004 0.000 0.851 337 R HN 0.330 nan 8.270 nan 0.000 0.434 338 L N 0.610 121.830 121.223 -0.004 0.000 2.042 338 L HA -0.176 4.164 4.340 0.000 0.000 0.210 338 L C 2.132 179.000 176.870 -0.003 0.000 1.076 338 L CA 1.632 56.470 54.840 -0.004 0.000 0.749 338 L CB -0.469 41.587 42.059 -0.004 0.000 0.893 338 L HN 0.250 nan 8.230 nan 0.000 0.432 339 L N -1.392 119.829 121.223 -0.004 0.000 2.156 339 L HA -0.146 4.194 4.340 0.000 0.000 0.208 339 L C 2.158 179.027 176.870 -0.003 0.000 1.095 339 L CA 0.938 55.776 54.840 -0.003 0.000 0.770 339 L CB -0.315 41.742 42.059 -0.004 0.000 0.914 339 L HN 0.302 nan 8.230 nan 0.000 0.439 340 E N -0.758 119.440 120.200 -0.002 0.000 2.481 340 E HA -0.069 4.281 4.350 0.000 0.000 0.195 340 E C 0.497 177.096 176.600 -0.001 0.000 1.047 340 E CA -0.173 56.226 56.400 -0.002 0.000 0.867 340 E CB 0.188 29.887 29.700 -0.002 0.000 0.858 340 E HN 0.388 nan 8.360 nan 0.000 0.513 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683