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 2hof_1_A 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 GGRMLIHIXX XXXXXXXXXX XKALSLGVTK 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 0.000 174.600 174.600 -0.001 0.000 1.055 20 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 20 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 21 D N 1.803 122.204 120.400 0.002 0.000 2.183 21 D HA 0.047 4.687 4.640 0.000 0.000 0.203 21 D C 1.595 177.903 176.300 0.015 0.000 0.969 21 D CA 1.305 55.311 54.000 0.010 0.000 0.842 21 D CB -0.109 40.696 40.800 0.008 0.000 0.957 21 D HN 0.616 nan 8.370 nan 0.000 0.484 22 E N -0.013 120.192 120.200 0.008 0.000 2.110 22 E HA -0.101 4.249 4.350 0.000 0.000 0.193 22 E C 2.237 178.851 176.600 0.022 0.000 0.988 22 E CA 0.502 56.910 56.400 0.012 0.000 0.804 22 E CB -0.031 29.671 29.700 0.003 0.000 0.745 22 E HN 0.084 nan 8.360 nan 0.000 0.458 23 V N 0.919 120.842 119.914 0.016 0.000 2.379 23 V HA -0.217 3.903 4.120 0.000 0.000 0.245 23 V C 2.413 178.552 176.094 0.076 0.000 1.044 23 V CA 1.885 64.209 62.300 0.040 0.000 1.036 23 V CB -0.468 31.359 31.823 0.007 0.000 0.664 23 V HN 0.205 nan 8.190 nan 0.000 0.453 24 R N 0.440 120.975 120.500 0.059 0.000 2.083 24 R HA -0.213 4.127 4.340 0.000 0.000 0.237 24 R C 2.478 178.813 176.300 0.059 0.000 1.137 24 R CA 1.895 58.029 56.100 0.058 0.000 0.951 24 R CB -0.324 29.998 30.300 0.038 0.000 0.851 24 R HN 0.356 nan 8.270 nan 0.000 0.434 25 K N 0.549 120.979 120.400 0.050 0.000 1.991 25 K HA -0.184 4.136 4.320 0.000 0.000 0.212 25 K C 1.752 178.396 176.600 0.074 0.000 1.049 25 K CA 1.931 58.251 56.287 0.054 0.000 0.932 25 K CB -0.373 32.153 32.500 0.042 0.000 0.717 25 K HN 0.266 nan 8.250 nan 0.000 0.441 26 N N 1.185 119.930 118.700 0.076 0.000 2.091 26 N HA -0.202 4.538 4.740 0.000 0.000 0.193 26 N C 1.999 177.586 175.510 0.129 0.000 1.021 26 N CA 1.240 54.347 53.050 0.096 0.000 0.862 26 N CB -0.358 38.181 38.487 0.087 0.000 1.018 26 N HN 0.232 nan 8.380 nan 0.000 0.429 27 L N 0.295 121.596 121.223 0.129 0.000 2.156 27 L HA -0.019 4.321 4.340 0.000 0.000 0.208 27 L C 2.383 179.352 176.870 0.165 0.000 1.095 27 L CA 0.676 55.606 54.840 0.150 0.000 0.770 27 L CB -0.212 41.919 42.059 0.120 0.000 0.914 27 L HN 0.139 nan 8.230 nan 0.000 0.439 28 M N -0.739 118.937 119.600 0.126 0.000 2.175 28 M HA -0.193 4.287 4.480 0.000 0.000 0.264 28 M C 1.715 178.114 176.300 0.164 0.000 1.063 28 M CA 1.373 56.751 55.300 0.130 0.000 1.119 28 M CB -0.420 32.227 32.600 0.079 0.000 1.377 28 M HN 0.163 nan 8.290 nan 0.000 0.415 29 D N 0.480 120.966 120.400 0.142 0.000 2.116 29 D HA -0.194 4.446 4.640 0.000 0.000 0.193 29 D C 1.928 178.340 176.300 0.187 0.000 0.998 29 D CA 1.460 55.544 54.000 0.140 0.000 0.836 29 D CB -0.232 40.639 40.800 0.120 0.000 0.951 29 D HN 0.346 nan 8.370 nan 0.000 0.449 30 M N -0.841 118.904 119.600 0.242 0.000 2.080 30 M HA -0.164 4.316 4.480 0.000 0.000 0.260 30 M C 2.137 178.639 176.300 0.337 0.000 1.068 30 M CA 1.166 56.674 55.300 0.347 0.000 1.109 30 M CB -0.246 32.590 32.600 0.393 0.000 1.342 30 M HN -0.005 nan 8.290 nan 0.000 0.405 31 F N 0.374 120.405 119.950 0.134 0.000 2.206 31 F HA -0.156 4.371 4.527 0.000 0.000 0.298 31 F C 2.620 178.433 175.800 0.021 0.000 1.090 31 F CA 1.474 59.489 58.000 0.024 0.000 1.323 31 F CB -0.225 38.765 39.000 -0.017 0.000 1.028 31 F HN -0.006 nan 8.300 nan 0.000 0.492 32 R N 0.216 120.850 120.500 0.223 0.000 2.073 32 R HA -0.149 4.191 4.340 0.000 0.000 0.234 32 R C 0.394 176.717 176.300 0.038 0.000 1.134 32 R CA 1.975 58.153 56.100 0.130 0.000 0.952 32 R CB -0.422 29.953 30.300 0.126 0.000 0.850 32 R HN 0.133 nan 8.270 nan 0.000 0.433 33 D N 0.369 120.807 120.400 0.064 0.000 2.894 33 D HA 0.073 4.713 4.640 0.000 0.000 0.248 33 D C 0.742 177.093 176.300 0.085 0.000 1.291 33 D CA -0.110 53.917 54.000 0.044 0.000 0.840 33 D CB 0.323 41.148 40.800 0.042 0.000 1.044 33 D HN 0.200 nan 8.370 nan 0.000 0.484 34 R N 0.419 120.927 120.500 0.014 0.000 2.159 34 R HA -0.243 4.097 4.340 0.000 0.000 0.249 34 R C 1.384 177.824 176.300 0.234 0.000 1.136 34 R CA 1.749 57.852 56.100 0.005 0.000 0.951 34 R CB 0.009 30.080 30.300 -0.382 0.000 0.876 34 R HN 0.280 nan 8.270 nan 0.000 0.440 35 Q N -0.917 118.917 119.800 0.057 0.000 2.557 35 Q HA -0.020 4.320 4.340 0.000 0.000 0.217 35 Q C 1.531 177.529 176.000 -0.003 0.000 0.978 35 Q CA 0.518 56.352 55.803 0.051 0.000 0.950 35 Q CB 0.244 28.977 28.738 -0.007 0.000 0.991 35 Q HN 0.412 nan 8.270 nan 0.000 0.533 36 A N 0.186 122.958 122.820 -0.080 0.000 2.014 36 A HA 0.010 4.330 4.320 0.000 0.000 0.218 36 A C 0.328 177.519 177.584 -0.655 0.000 1.163 36 A CA 0.765 52.547 52.037 -0.426 0.000 0.652 36 A CB 0.179 18.794 19.000 -0.643 0.000 0.808 36 A HN 0.252 nan 8.150 nan 0.000 0.449 37 F N -0.528 119.486 119.950 0.108 0.000 2.561 37 F HA 0.470 4.997 4.527 0.000 0.000 0.321 37 F C 0.890 176.766 175.800 0.125 0.000 1.065 37 F CA -0.586 57.414 58.000 0.001 0.000 0.934 37 F CB 1.568 40.372 39.000 -0.327 0.000 1.215 37 F HN 0.038 nan 8.300 nan 0.000 0.471 38 S N 0.289 116.139 115.700 0.249 0.000 2.600 38 S HA 0.120 4.590 4.470 0.000 0.000 0.265 38 S C 0.931 175.698 174.600 0.278 0.000 1.325 38 S CA -0.577 57.742 58.200 0.198 0.000 1.002 38 S CB 1.015 64.290 63.200 0.125 0.000 0.921 38 S HN 0.780 nan 8.310 nan 0.000 0.554 39 E N 0.739 121.038 120.200 0.166 0.000 2.070 39 E HA -0.250 4.100 4.350 0.000 0.000 0.197 39 E C 1.800 178.497 176.600 0.161 0.000 1.004 39 E CA 2.007 58.492 56.400 0.143 0.000 0.805 39 E CB -0.460 29.212 29.700 -0.046 0.000 0.744 39 E HN 0.855 nan 8.360 nan 0.000 0.451 40 H N -0.721 118.425 119.070 0.127 0.000 2.387 40 H HA -0.081 4.475 4.556 0.000 0.000 0.299 40 H C 2.278 177.638 175.328 0.054 0.000 1.099 40 H CA 1.531 57.627 56.048 0.081 0.000 1.315 40 H CB 0.109 29.904 29.762 0.055 0.000 1.380 40 H HN 0.096 nan 8.280 nan 0.000 0.513 41 T N -0.345 114.299 114.554 0.151 0.000 2.737 41 T HA -0.191 4.159 4.350 0.000 0.000 0.265 41 T C 1.505 176.143 174.700 -0.103 0.000 1.038 41 T CA 1.258 63.337 62.100 -0.035 0.000 1.144 41 T CB -0.452 68.339 68.868 -0.129 0.000 0.866 41 T HN 0.460 nan 8.240 nan 0.000 0.434 42 W N 1.723 123.036 121.300 0.023 0.000 2.335 42 W HA -0.049 4.611 4.660 0.000 0.000 0.311 42 W C 2.538 179.060 176.519 0.005 0.000 1.213 42 W CA 0.752 58.097 57.345 -0.000 0.000 1.274 42 W CB -0.163 29.306 29.460 0.015 0.000 1.148 42 W HN 0.189 nan 8.180 nan 0.000 0.498 43 K N -0.812 119.744 120.400 0.261 0.000 2.032 43 K HA -0.236 4.084 4.320 0.000 0.000 0.209 43 K C 2.036 178.695 176.600 0.098 0.000 1.048 43 K CA 1.700 58.086 56.287 0.165 0.000 0.927 43 K CB -0.452 32.147 32.500 0.164 0.000 0.712 43 K HN 0.032 nan 8.250 nan 0.000 0.441 44 M N 0.733 120.370 119.600 0.062 0.000 2.117 44 M HA -0.136 4.344 4.480 0.000 0.000 0.262 44 M C 2.198 178.474 176.300 -0.041 0.000 1.065 44 M CA 1.326 56.623 55.300 -0.005 0.000 1.114 44 M CB -0.987 31.596 32.600 -0.027 0.000 1.361 44 M HN 0.236 nan 8.290 nan 0.000 0.408 45 L N 0.295 121.486 121.223 -0.052 0.000 1.989 45 L HA -0.248 4.092 4.340 0.000 0.000 0.211 45 L C 2.243 179.128 176.870 0.025 0.000 1.071 45 L CA 1.836 56.638 54.840 -0.064 0.000 0.749 45 L CB -0.592 41.372 42.059 -0.159 0.000 0.890 45 L HN 0.287 nan 8.230 nan 0.000 0.431 46 L N -0.773 120.507 121.223 0.095 0.000 2.046 46 L HA -0.222 4.118 4.340 0.000 0.000 0.208 46 L C 2.833 179.726 176.870 0.038 0.000 1.077 46 L CA 1.403 56.298 54.840 0.092 0.000 0.747 46 L CB -0.720 41.411 42.059 0.121 0.000 0.896 46 L HN 0.300 nan 8.230 nan 0.000 0.432 47 S N -0.217 115.499 115.700 0.026 0.000 2.359 47 S HA -0.155 4.315 4.470 0.000 0.000 0.224 47 S C 1.986 176.575 174.600 -0.019 0.000 1.035 47 S CA 1.458 59.664 58.200 0.010 0.000 1.018 47 S CB -0.166 63.039 63.200 0.009 0.000 0.876 47 S HN 0.183 nan 8.310 nan 0.000 0.448 48 V N 1.188 121.046 119.914 -0.094 0.000 2.343 48 V HA -0.207 3.914 4.120 0.000 0.000 0.247 48 V C 2.669 178.793 176.094 0.049 0.000 1.051 48 V CA 1.880 64.090 62.300 -0.150 0.000 1.036 48 V CB -1.126 30.538 31.823 -0.265 0.000 0.654 48 V HN 0.675 nan 8.190 nan 0.000 0.451 49 C N -0.536 118.802 119.300 0.063 0.000 2.425 49 C HA -0.135 4.325 4.460 0.000 0.000 0.277 49 C C 2.884 177.849 174.990 -0.041 0.000 1.280 49 C CA 0.823 59.905 59.018 0.106 0.000 1.744 49 C CB -1.190 26.601 27.740 0.085 0.000 1.989 49 C HN 0.489 nan 8.230 nan 0.000 0.491 50 R N 0.925 121.396 120.500 -0.048 0.000 2.082 50 R HA -0.178 4.162 4.340 0.000 0.000 0.234 50 R C 2.592 178.892 176.300 -0.000 0.000 1.136 50 R CA 2.031 58.088 56.100 -0.072 0.000 0.935 50 R CB -0.640 29.647 30.300 -0.020 0.000 0.842 50 R HN 0.608 nan 8.270 nan 0.000 0.430 51 S N 0.439 116.212 115.700 0.122 0.000 2.359 51 S HA -0.205 4.265 4.470 0.000 0.000 0.224 51 S C 1.760 176.544 174.600 0.306 0.000 1.035 51 S CA 1.304 59.668 58.200 0.274 0.000 1.018 51 S CB -0.481 62.973 63.200 0.422 0.000 0.876 51 S HN 0.647 nan 8.310 nan 0.000 0.448 52 W N 1.913 123.197 121.300 -0.026 0.000 2.388 52 W HA -0.029 4.631 4.660 0.000 0.000 0.294 52 W C 2.184 178.655 176.519 -0.080 0.000 1.212 52 W CA 1.163 58.317 57.345 -0.318 0.000 1.271 52 W CB -0.643 28.582 29.460 -0.391 0.000 1.126 52 W HN 0.484 nan 8.180 nan 0.000 0.535 53 A N 1.272 123.890 122.820 -0.337 0.000 1.897 53 A HA 0.008 4.328 4.320 0.000 0.000 0.215 53 A C 2.209 179.585 177.584 -0.346 0.000 1.181 53 A CA 2.232 53.931 52.037 -0.564 0.000 0.620 53 A CB -1.294 17.148 19.000 -0.930 0.000 0.821 53 A HN 0.311 nan 8.150 nan 0.000 0.443 54 A N -1.078 121.627 122.820 -0.191 0.000 1.873 54 A HA -0.237 4.083 4.320 0.000 0.000 0.218 54 A C 2.024 179.558 177.584 -0.082 0.000 1.193 54 A CA 1.738 53.716 52.037 -0.098 0.000 0.629 54 A CB -1.122 17.877 19.000 -0.002 0.000 0.826 54 A HN 0.870 nan 8.150 nan 0.000 0.447 55 W N 0.131 121.310 121.300 -0.203 0.000 2.335 55 W HA -0.264 4.396 4.660 0.000 0.000 0.311 55 W C 2.421 178.746 176.519 -0.324 0.000 1.213 55 W CA 2.075 59.267 57.345 -0.254 0.000 1.274 55 W CB -0.710 28.668 29.460 -0.136 0.000 1.148 55 W HN 0.379 nan 8.180 nan 0.000 0.498 56 C N 0.584 119.747 119.300 -0.228 0.000 2.413 56 C HA -0.215 4.245 4.460 0.000 0.000 0.276 56 C C 2.783 177.554 174.990 -0.366 0.000 1.248 56 C CA 1.691 60.475 59.018 -0.390 0.000 1.742 56 C CB -1.386 26.076 27.740 -0.463 0.000 2.017 56 C HN 0.428 nan 8.230 nan 0.000 0.481 57 K N 0.279 120.509 120.400 -0.284 0.000 2.002 57 K HA -0.170 4.150 4.320 0.000 0.000 0.209 57 K C 1.991 178.442 176.600 -0.247 0.000 1.048 57 K CA 1.345 57.505 56.287 -0.212 0.000 0.930 57 K CB -0.445 31.954 32.500 -0.168 0.000 0.714 57 K HN 0.308 nan 8.250 nan 0.000 0.438 58 L N 2.023 123.069 121.223 -0.295 0.000 2.127 58 L HA -0.149 4.191 4.340 0.000 0.000 0.211 58 L C 1.084 177.712 176.870 -0.403 0.000 1.089 58 L CA 1.804 56.458 54.840 -0.310 0.000 0.757 58 L CB -0.428 41.444 42.059 -0.312 0.000 0.899 58 L HN 0.272 nan 8.230 nan 0.000 0.434 59 N N 0.019 118.355 118.700 -0.606 0.000 2.203 59 N HA 0.042 4.782 4.740 0.000 0.000 0.207 59 N C -0.333 174.924 175.510 -0.422 0.000 1.130 59 N CA 0.195 52.855 53.050 -0.650 0.000 0.861 59 N CB 0.151 37.878 38.487 -1.266 0.000 1.005 59 N HN 0.354 nan 8.380 nan 0.000 0.507 60 N N 1.642 120.157 118.700 -0.309 0.000 2.758 60 N HA -0.145 4.595 4.740 0.000 0.000 0.248 60 N C -0.830 174.596 175.510 -0.140 0.000 1.076 60 N CA 0.837 53.778 53.050 -0.181 0.000 0.696 60 N CB -0.571 37.838 38.487 -0.129 0.000 0.979 60 N HN 0.333 nan 8.380 nan 0.000 0.550 61 R N 0.866 121.265 120.500 -0.168 0.000 2.787 61 R HA 0.393 4.733 4.340 0.000 0.000 0.271 61 R C 0.528 176.821 176.300 -0.011 0.000 0.993 61 R CA -0.752 55.313 56.100 -0.058 0.000 0.993 61 R CB 1.422 31.720 30.300 -0.003 0.000 1.155 61 R HN 0.118 nan 8.270 nan 0.000 0.486 62 K N 2.372 122.812 120.400 0.068 0.000 2.297 62 K HA 0.080 4.400 4.320 0.000 0.000 0.286 62 K C 0.899 177.622 176.600 0.205 0.000 1.053 62 K CA -0.350 56.005 56.287 0.112 0.000 0.940 62 K CB 0.579 33.131 32.500 0.087 0.000 1.019 62 K HN 0.678 nan 8.250 nan 0.000 0.475 63 W N 5.960 127.304 121.300 0.074 0.000 2.576 63 W HA 0.069 4.729 4.660 0.000 0.000 0.275 63 W C -0.617 176.284 176.519 0.637 0.000 1.241 63 W CA -0.076 57.376 57.345 0.178 0.000 1.328 63 W CB 0.003 29.384 29.460 -0.132 0.000 1.092 63 W HN 0.314 nan 8.180 nan 0.000 0.586 64 F N 3.008 122.570 119.950 -0.646 0.000 2.507 64 F HA 0.504 5.031 4.527 0.000 0.000 0.327 64 F C -1.814 173.835 175.800 -0.252 0.000 1.068 64 F CA -3.313 54.300 58.000 -0.645 0.000 0.965 64 F CB 0.055 38.356 39.000 -1.165 0.000 1.192 64 F HN -0.354 nan 8.300 nan 0.000 0.476 65 P HA -0.190 nan 4.420 nan 0.000 0.181 65 P C -1.263 176.110 177.300 0.122 0.000 0.948 65 P CA 0.643 63.580 63.100 -0.272 0.000 0.911 65 P CB -0.710 30.830 31.700 -0.267 0.000 1.105 66 A N 3.247 126.311 122.820 0.407 0.000 2.451 66 A HA 0.229 4.549 4.320 0.000 0.000 0.266 66 A C 0.608 178.289 177.584 0.160 0.000 1.119 66 A CA -0.054 52.208 52.037 0.375 0.000 0.786 66 A CB 0.102 19.195 19.000 0.154 0.000 1.061 66 A HN 0.412 nan 8.150 nan 0.000 0.503 67 E N 3.202 123.532 120.200 0.216 0.000 2.331 67 E HA 0.304 4.654 4.350 0.000 0.000 0.272 67 E C -1.678 174.984 176.600 0.103 0.000 1.036 67 E CA -1.614 54.865 56.400 0.131 0.000 0.864 67 E CB 0.827 30.616 29.700 0.149 0.000 1.035 67 E HN 0.386 nan 8.360 nan 0.000 0.408 68 P HA -0.202 nan 4.420 nan 0.000 0.216 68 P C 0.629 177.967 177.300 0.063 0.000 1.153 68 P CA 1.170 64.279 63.100 0.015 0.000 0.858 68 P CB 0.330 32.032 31.700 0.003 0.000 0.789 69 E N -0.351 119.905 120.200 0.094 0.000 2.110 69 E HA -0.168 4.182 4.350 0.000 0.000 0.193 69 E C 1.571 178.290 176.600 0.197 0.000 0.988 69 E CA 1.173 57.646 56.400 0.122 0.000 0.804 69 E CB -0.855 28.912 29.700 0.113 0.000 0.745 69 E HN 0.385 nan 8.360 nan 0.000 0.458 70 D N 0.143 120.706 120.400 0.271 0.000 2.162 70 D HA -0.070 4.570 4.640 0.000 0.000 0.203 70 D C 2.162 178.714 176.300 0.420 0.000 0.967 70 D CA 0.496 54.767 54.000 0.452 0.000 0.840 70 D CB -0.189 40.951 40.800 0.568 0.000 0.972 70 D HN 0.016 nan 8.370 nan 0.000 0.482 71 V N 1.246 121.315 119.914 0.259 0.000 2.407 71 V HA -0.211 3.909 4.120 0.000 0.000 0.248 71 V C 2.581 178.708 176.094 0.055 0.000 1.055 71 V CA 1.384 63.703 62.300 0.032 0.000 1.049 71 V CB -0.435 31.275 31.823 -0.188 0.000 0.662 71 V HN 0.120 nan 8.190 nan 0.000 0.455 72 R N 0.123 120.660 120.500 0.062 0.000 2.080 72 R HA -0.202 4.138 4.340 0.000 0.000 0.236 72 R C 2.116 178.449 176.300 0.055 0.000 1.137 72 R CA 2.200 58.327 56.100 0.045 0.000 0.943 72 R CB -0.403 29.929 30.300 0.053 0.000 0.846 72 R HN 0.491 nan 8.270 nan 0.000 0.431 73 D N -0.635 119.837 120.400 0.120 0.000 2.149 73 D HA -0.208 4.432 4.640 0.000 0.000 0.198 73 D C 1.555 177.851 176.300 -0.007 0.000 0.990 73 D CA 1.175 55.279 54.000 0.173 0.000 0.839 73 D CB -0.353 40.704 40.800 0.429 0.000 0.948 73 D HN 0.348 nan 8.370 nan 0.000 0.460 74 Y N 1.115 121.115 120.300 -0.499 0.000 2.263 74 Y HA -0.030 4.520 4.550 0.000 0.000 0.292 74 Y C 2.062 177.815 175.900 -0.245 0.000 1.130 74 Y CA 0.934 58.540 58.100 -0.823 0.000 1.179 74 Y CB -0.279 37.700 38.460 -0.803 0.000 0.998 74 Y HN -0.099 nan 8.280 nan 0.000 0.532 75 L N -0.429 120.662 121.223 -0.220 0.000 2.046 75 L HA -0.242 4.098 4.340 0.000 0.000 0.208 75 L C 2.389 179.137 176.870 -0.203 0.000 1.077 75 L CA 1.296 55.990 54.840 -0.243 0.000 0.747 75 L CB -0.662 41.329 42.059 -0.112 0.000 0.896 75 L HN 0.286 nan 8.230 nan 0.000 0.432 76 L N -1.461 119.705 121.223 -0.096 0.000 2.093 76 L HA -0.252 4.088 4.340 0.000 0.000 0.208 76 L C 2.651 179.504 176.870 -0.029 0.000 1.085 76 L CA 1.195 56.011 54.840 -0.041 0.000 0.755 76 L CB -0.637 41.440 42.059 0.031 0.000 0.904 76 L HN 0.237 nan 8.230 nan 0.000 0.435 77 Y N 0.879 121.098 120.300 -0.134 0.000 2.145 77 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 77 Y C 2.295 178.085 175.900 -0.183 0.000 1.145 77 Y CA 1.516 59.566 58.100 -0.084 0.000 1.148 77 Y CB -0.290 38.173 38.460 0.006 0.000 0.981 77 Y HN -0.013 nan 8.280 nan 0.000 0.507 78 L N 0.423 121.332 121.223 -0.523 0.000 2.042 78 L HA -0.273 4.067 4.340 0.000 0.000 0.210 78 L C 2.753 179.382 176.870 -0.403 0.000 1.076 78 L CA 1.994 56.480 54.840 -0.589 0.000 0.749 78 L CB -0.801 40.882 42.059 -0.627 0.000 0.893 78 L HN 0.376 nan 8.230 nan 0.000 0.432 79 Q N 0.341 119.971 119.800 -0.285 0.000 2.084 79 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 79 Q C 2.258 178.153 176.000 -0.174 0.000 0.978 79 Q CA 1.820 57.507 55.803 -0.193 0.000 0.844 79 Q CB -0.079 28.580 28.738 -0.131 0.000 0.898 79 Q HN 0.510 nan 8.270 nan 0.000 0.426 80 A N 0.752 123.468 122.820 -0.174 0.000 2.067 80 A HA -0.107 4.213 4.320 0.000 0.000 0.219 80 A C 1.913 179.389 177.584 -0.179 0.000 1.158 80 A CA 0.937 52.895 52.037 -0.132 0.000 0.661 80 A CB -0.330 18.631 19.000 -0.065 0.000 0.801 80 A HN 0.317 nan 8.150 nan 0.000 0.452 81 R N -1.311 119.007 120.500 -0.302 0.000 2.307 81 R HA 0.102 4.442 4.340 0.000 0.000 0.199 81 R C 1.150 177.335 176.300 -0.190 0.000 1.000 81 R CA 0.562 56.489 56.100 -0.288 0.000 1.023 81 R CB -0.175 29.859 30.300 -0.444 0.000 0.908 81 R HN 0.695 nan 8.270 nan 0.000 0.473 82 G N 1.140 109.838 108.800 -0.169 0.000 2.149 82 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 82 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 82 G C -0.025 174.799 174.900 -0.127 0.000 1.018 82 G CA -0.295 44.730 45.100 -0.124 0.000 0.728 82 G HN 0.145 nan 8.290 nan 0.000 0.508 83 L N 0.395 121.519 121.223 -0.165 0.000 2.395 83 L HA 0.665 5.005 4.340 0.000 0.000 0.269 83 L C 1.304 178.096 176.870 -0.130 0.000 1.133 83 L CA -0.380 54.365 54.840 -0.159 0.000 0.812 83 L CB 1.152 43.073 42.059 -0.230 0.000 1.125 83 L HN 0.356 nan 8.230 nan 0.000 0.452 84 A N 2.411 125.172 122.820 -0.099 0.000 2.466 84 A HA 0.193 4.513 4.320 0.000 0.000 0.238 84 A C 1.242 178.779 177.584 -0.078 0.000 1.074 84 A CA -0.417 51.576 52.037 -0.073 0.000 0.774 84 A CB 0.526 19.497 19.000 -0.048 0.000 1.015 84 A HN 0.617 nan 8.150 nan 0.000 0.498 85 V N 2.195 122.072 119.914 -0.062 0.000 2.324 85 V HA -0.258 3.862 4.120 0.000 0.000 0.250 85 V C 2.508 178.573 176.094 -0.048 0.000 1.060 85 V CA 2.571 64.836 62.300 -0.059 0.000 1.042 85 V CB -0.792 31.004 31.823 -0.045 0.000 0.650 85 V HN 1.006 nan 8.190 nan 0.000 0.450 86 K N -0.697 119.683 120.400 -0.033 0.000 2.148 86 K HA -0.139 4.181 4.320 0.000 0.000 0.204 86 K C 2.192 178.788 176.600 -0.008 0.000 1.050 86 K CA 1.634 57.911 56.287 -0.017 0.000 0.942 86 K CB -0.176 32.320 32.500 -0.008 0.000 0.724 86 K HN 0.513 nan 8.250 nan 0.000 0.446 87 T N 1.142 115.682 114.554 -0.022 0.000 2.812 87 T HA -0.056 4.294 4.350 0.000 0.000 0.264 87 T C 1.715 176.403 174.700 -0.020 0.000 1.042 87 T CA 1.116 63.215 62.100 -0.003 0.000 1.140 87 T CB -0.098 68.738 68.868 -0.054 0.000 0.870 87 T HN 0.150 nan 8.240 nan 0.000 0.445 88 I N 1.072 121.575 120.570 -0.111 0.000 2.361 88 I HA -0.200 3.970 4.170 0.000 0.000 0.251 88 I C 2.686 178.786 176.117 -0.028 0.000 1.133 88 I CA 1.283 62.498 61.300 -0.140 0.000 1.413 88 I CB -0.407 37.495 38.000 -0.164 0.000 1.073 88 I HN 0.269 nan 8.210 nan 0.000 0.424 89 Q N 0.038 119.831 119.800 -0.012 0.000 2.123 89 Q HA -0.247 4.093 4.340 0.000 0.000 0.199 89 Q C 2.208 178.225 176.000 0.028 0.000 0.966 89 Q CA 1.219 57.022 55.803 -0.000 0.000 0.845 89 Q CB -0.050 28.681 28.738 -0.011 0.000 0.907 89 Q HN 0.393 nan 8.270 nan 0.000 0.439 90 Q N 0.116 119.954 119.800 0.063 0.000 2.050 90 Q HA -0.202 4.139 4.340 0.000 0.000 0.202 90 Q C 1.625 177.673 176.000 0.080 0.000 0.980 90 Q CA 1.713 57.556 55.803 0.066 0.000 0.840 90 Q CB -0.151 28.638 28.738 0.085 0.000 0.898 90 Q HN 0.524 nan 8.270 nan 0.000 0.424 91 H N -0.753 118.317 119.070 0.000 0.000 2.319 91 H HA -0.147 4.409 4.556 0.000 0.000 0.299 91 H C 1.956 177.286 175.328 0.004 0.000 1.092 91 H CA 1.484 57.560 56.048 0.047 0.000 1.302 91 H CB -0.009 29.815 29.762 0.104 0.000 1.373 91 H HN 0.283 nan 8.280 nan 0.000 0.497 92 L N 0.903 122.184 121.223 0.097 0.000 2.093 92 L HA -0.018 4.322 4.340 0.000 0.000 0.208 92 L C 2.567 179.409 176.870 -0.046 0.000 1.085 92 L CA 1.779 56.611 54.840 -0.012 0.000 0.755 92 L CB -0.931 41.112 42.059 -0.028 0.000 0.904 92 L HN 0.208 nan 8.230 nan 0.000 0.435 93 G N -1.405 107.378 108.800 -0.028 0.000 2.422 93 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 93 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 93 G C 1.394 176.251 174.900 -0.072 0.000 1.146 93 G CA 0.482 45.553 45.100 -0.047 0.000 0.769 93 G HN 0.427 nan 8.290 nan 0.000 0.547 94 Q N -0.362 119.392 119.800 -0.077 0.000 2.123 94 Q HA 0.074 4.414 4.340 0.000 0.000 0.199 94 Q C 2.630 178.588 176.000 -0.070 0.000 0.966 94 Q CA 0.461 56.202 55.803 -0.103 0.000 0.845 94 Q CB -0.488 28.180 28.738 -0.116 0.000 0.907 94 Q HN 0.379 nan 8.270 nan 0.000 0.439 95 L N 1.572 122.747 121.223 -0.079 0.000 2.093 95 L HA -0.128 4.212 4.340 0.000 0.000 0.208 95 L C 1.793 178.641 176.870 -0.037 0.000 1.085 95 L CA 1.438 56.221 54.840 -0.095 0.000 0.755 95 L CB -0.871 41.013 42.059 -0.292 0.000 0.904 95 L HN 0.167 nan 8.230 nan 0.000 0.435 96 N N -1.231 117.423 118.700 -0.077 0.000 2.166 96 N HA -0.195 4.545 4.740 0.000 0.000 0.186 96 N C 1.838 177.351 175.510 0.006 0.000 1.019 96 N CA 1.213 54.232 53.050 -0.051 0.000 0.856 96 N CB -0.211 38.240 38.487 -0.060 0.000 0.993 96 N HN 0.343 nan 8.380 nan 0.000 0.426 97 M N -0.175 119.407 119.600 -0.030 0.000 2.123 97 M HA -0.072 4.408 4.480 0.000 0.000 0.263 97 M C 1.883 178.170 176.300 -0.021 0.000 1.069 97 M CA 1.002 56.262 55.300 -0.067 0.000 1.133 97 M CB -0.130 32.357 32.600 -0.189 0.000 1.356 97 M HN 0.079 nan 8.290 nan 0.000 0.415 98 L N 0.403 121.641 121.223 0.025 0.000 2.042 98 L HA -0.270 4.070 4.340 0.000 0.000 0.210 98 L C 2.389 179.349 176.870 0.151 0.000 1.076 98 L CA 1.958 56.853 54.840 0.092 0.000 0.749 98 L CB -0.872 41.276 42.059 0.147 0.000 0.893 98 L HN 0.392 nan 8.230 nan 0.000 0.432 99 H N -1.295 117.822 119.070 0.078 0.000 2.395 99 H HA -0.067 4.489 4.556 0.000 0.000 0.299 99 H C 2.320 177.664 175.328 0.027 0.000 1.070 99 H CA 1.327 57.408 56.048 0.055 0.000 1.356 99 H CB 0.208 29.964 29.762 -0.010 0.000 1.401 99 H HN 0.328 nan 8.280 nan 0.000 0.524 100 R N 0.693 121.269 120.500 0.126 0.000 2.092 100 R HA -0.051 4.289 4.340 0.000 0.000 0.231 100 R C 1.825 178.167 176.300 0.071 0.000 1.119 100 R CA 0.615 56.760 56.100 0.074 0.000 0.970 100 R CB 0.239 30.569 30.300 0.051 0.000 0.864 100 R HN 0.100 nan 8.270 nan 0.000 0.440 101 R N -0.414 120.132 120.500 0.077 0.000 2.323 101 R HA 0.093 4.434 4.340 0.000 0.000 0.198 101 R C 1.105 177.469 176.300 0.107 0.000 0.988 101 R CA 0.454 56.611 56.100 0.096 0.000 1.041 101 R CB 0.234 30.593 30.300 0.099 0.000 0.926 101 R HN 0.073 nan 8.270 nan 0.000 0.476 102 S N -1.064 114.693 115.700 0.095 0.000 2.539 102 S HA 0.211 4.681 4.470 0.000 0.000 0.221 102 S C 1.062 175.681 174.600 0.031 0.000 0.987 102 S CA 0.409 58.667 58.200 0.096 0.000 0.929 102 S CB 1.090 64.391 63.200 0.167 0.000 0.832 102 S HN 0.525 nan 8.310 nan 0.000 0.492 103 G N 1.615 110.434 108.800 0.031 0.000 2.143 103 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 103 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 103 G C -0.058 174.837 174.900 -0.008 0.000 0.991 103 G CA 0.200 45.309 45.100 0.015 0.000 0.689 103 G HN 0.430 nan 8.290 nan 0.000 0.522 104 L N 0.908 122.121 121.223 -0.018 0.000 2.400 104 L HA 0.603 4.943 4.340 0.000 0.000 0.264 104 L C -1.519 175.380 176.870 0.048 0.000 1.061 104 L CA -2.542 52.284 54.840 -0.023 0.000 0.799 104 L CB 0.970 42.956 42.059 -0.123 0.000 1.240 104 L HN -0.087 nan 8.230 nan 0.000 0.461 105 P HA 0.146 nan 4.420 nan 0.000 0.271 105 P C -1.126 176.185 177.300 0.018 0.000 1.216 105 P CA -0.332 62.783 63.100 0.025 0.000 0.771 105 P CB 0.500 32.199 31.700 -0.001 0.000 0.864 106 R N 4.497 124.989 120.500 -0.014 0.000 2.537 106 R HA 0.113 4.454 4.340 0.000 0.000 0.280 106 R C -1.349 174.864 176.300 -0.145 0.000 1.058 106 R CA -1.112 54.941 56.100 -0.078 0.000 1.057 106 R CB -0.406 29.867 30.300 -0.045 0.000 0.973 106 R HN 0.377 nan 8.270 nan 0.000 0.438 107 P HA -0.147 nan 4.420 nan 0.000 0.216 107 P C 0.759 177.983 177.300 -0.128 0.000 1.150 107 P CA 1.224 64.194 63.100 -0.217 0.000 0.837 107 P CB 0.264 31.780 31.700 -0.307 0.000 0.786 108 S N -0.392 115.242 115.700 -0.109 0.000 2.402 108 S HA -0.154 4.316 4.470 0.000 0.000 0.233 108 S C 1.007 175.576 174.600 -0.053 0.000 1.030 108 S CA 1.469 59.626 58.200 -0.071 0.000 1.003 108 S CB -1.057 62.107 63.200 -0.059 0.000 0.813 108 S HN 0.254 nan 8.310 nan 0.000 0.477 109 D N 1.517 121.886 120.400 -0.051 0.000 2.344 109 D HA 0.101 4.741 4.640 0.000 0.000 0.242 109 D C 0.308 176.588 176.300 -0.033 0.000 1.159 109 D CA 0.079 54.057 54.000 -0.036 0.000 0.859 109 D CB -0.102 40.681 40.800 -0.029 0.000 0.925 109 D HN 0.381 nan 8.370 nan 0.000 0.510 110 S N -0.862 114.815 115.700 -0.038 0.000 2.503 110 S HA 0.276 4.746 4.470 0.000 0.000 0.301 110 S C 0.901 175.488 174.600 -0.022 0.000 1.087 110 S CA -0.837 57.346 58.200 -0.029 0.000 1.042 110 S CB 2.429 65.608 63.200 -0.034 0.000 1.043 110 S HN -0.169 nan 8.310 nan 0.000 0.489 111 N N 2.452 121.144 118.700 -0.013 0.000 2.104 111 N HA -0.106 4.634 4.740 0.000 0.000 0.190 111 N C 1.886 177.391 175.510 -0.008 0.000 1.024 111 N CA 2.076 55.121 53.050 -0.009 0.000 0.853 111 N CB -0.698 37.786 38.487 -0.005 0.000 1.008 111 N HN 0.827 nan 8.380 nan 0.000 0.424 112 A N -0.119 122.699 122.820 -0.003 0.000 1.877 112 A HA -0.086 4.235 4.320 0.000 0.000 0.216 112 A C 2.447 180.028 177.584 -0.005 0.000 1.186 112 A CA 1.758 53.797 52.037 0.002 0.000 0.620 112 A CB -0.926 18.082 19.000 0.014 0.000 0.822 112 A HN 0.177 nan 8.150 nan 0.000 0.443 113 V N 0.967 120.871 119.914 -0.016 0.000 2.427 113 V HA -0.215 3.906 4.120 0.000 0.000 0.248 113 V C 2.941 179.017 176.094 -0.030 0.000 1.051 113 V CA 2.282 64.565 62.300 -0.028 0.000 1.048 113 V CB -0.800 30.992 31.823 -0.050 0.000 0.666 113 V HN 0.789 nan 8.190 nan 0.000 0.456 114 S N 0.051 115.735 115.700 -0.027 0.000 2.383 114 S HA -0.086 4.384 4.470 0.000 0.000 0.227 114 S C 1.967 176.555 174.600 -0.020 0.000 1.026 114 S CA 1.166 59.351 58.200 -0.025 0.000 0.981 114 S CB -0.551 62.636 63.200 -0.023 0.000 0.818 114 S HN 0.486 nan 8.310 nan 0.000 0.472 115 L N 0.858 122.072 121.223 -0.015 0.000 2.017 115 L HA -0.025 4.315 4.340 0.000 0.000 0.208 115 L C 2.795 179.657 176.870 -0.013 0.000 1.073 115 L CA 1.173 56.006 54.840 -0.012 0.000 0.745 115 L CB -0.663 41.393 42.059 -0.006 0.000 0.894 115 L HN 0.275 nan 8.230 nan 0.000 0.432 116 V N -0.445 119.461 119.914 -0.013 0.000 2.407 116 V HA -0.314 3.806 4.120 0.000 0.000 0.248 116 V C 2.471 178.549 176.094 -0.026 0.000 1.055 116 V CA 1.765 64.055 62.300 -0.016 0.000 1.049 116 V CB 0.054 31.871 31.823 -0.011 0.000 0.662 116 V HN 0.374 nan 8.190 nan 0.000 0.455 117 M N -0.142 119.439 119.600 -0.031 0.000 2.132 117 M HA -0.097 4.383 4.480 0.000 0.000 0.263 117 M C 2.184 178.465 176.300 -0.032 0.000 1.065 117 M CA 1.890 57.167 55.300 -0.037 0.000 1.122 117 M CB -0.789 31.789 32.600 -0.038 0.000 1.365 117 M HN 0.202 nan 8.290 nan 0.000 0.411 118 R N -0.709 119.776 120.500 -0.026 0.000 2.081 118 R HA -0.186 4.154 4.340 0.000 0.000 0.235 118 R C 2.449 178.736 176.300 -0.022 0.000 1.131 118 R CA 1.880 57.967 56.100 -0.022 0.000 0.960 118 R CB -0.280 30.009 30.300 -0.018 0.000 0.856 118 R HN 0.409 nan 8.270 nan 0.000 0.436 119 R N 0.570 121.058 120.500 -0.020 0.000 2.070 119 R HA -0.134 4.206 4.340 0.000 0.000 0.233 119 R C 2.229 178.514 176.300 -0.025 0.000 1.137 119 R CA 1.902 57.991 56.100 -0.019 0.000 0.945 119 R CB -0.435 29.856 30.300 -0.015 0.000 0.845 119 R HN 0.238 nan 8.270 nan 0.000 0.430 120 I N 0.670 121.221 120.570 -0.032 0.000 2.194 120 I HA -0.337 3.833 4.170 0.000 0.000 0.246 120 I C 2.905 178.997 176.117 -0.041 0.000 1.093 120 I CA 1.566 62.840 61.300 -0.043 0.000 1.355 120 I CB -0.356 37.609 38.000 -0.058 0.000 1.046 120 I HN 0.306 nan 8.210 nan 0.000 0.413 121 R N 1.027 121.505 120.500 -0.037 0.000 2.097 121 R HA -0.260 4.080 4.340 0.000 0.000 0.236 121 R C 2.397 178.680 176.300 -0.028 0.000 1.135 121 R CA 2.090 58.171 56.100 -0.033 0.000 0.934 121 R CB -0.198 30.084 30.300 -0.029 0.000 0.846 121 R HN 0.195 nan 8.270 nan 0.000 0.431 122 K N 0.212 120.597 120.400 -0.024 0.000 2.057 122 K HA -0.181 4.139 4.320 0.000 0.000 0.207 122 K C 1.936 178.523 176.600 -0.021 0.000 1.049 122 K CA 1.954 58.228 56.287 -0.021 0.000 0.931 122 K CB 0.053 32.542 32.500 -0.018 0.000 0.714 122 K HN 0.292 nan 8.250 nan 0.000 0.440 123 E N 0.003 120.189 120.200 -0.024 0.000 2.072 123 E HA -0.159 4.191 4.350 0.000 0.000 0.191 123 E C 1.808 178.392 176.600 -0.027 0.000 0.985 123 E CA 1.159 57.545 56.400 -0.024 0.000 0.801 123 E CB -0.057 29.628 29.700 -0.025 0.000 0.750 123 E HN 0.292 nan 8.360 nan 0.000 0.452 124 N N 0.171 118.851 118.700 -0.033 0.000 2.244 124 N HA -0.112 4.628 4.740 0.000 0.000 0.183 124 N C 1.734 177.226 175.510 -0.029 0.000 1.016 124 N CA 0.628 53.656 53.050 -0.036 0.000 0.866 124 N CB -0.065 38.395 38.487 -0.045 0.000 0.980 124 N HN -0.037 nan 8.380 nan 0.000 0.430 125 V N 0.915 120.814 119.914 -0.026 0.000 2.453 125 V HA -0.146 3.974 4.120 0.000 0.000 0.247 125 V C 1.294 177.377 176.094 -0.019 0.000 1.048 125 V CA 1.492 63.779 62.300 -0.021 0.000 1.049 125 V CB -0.378 31.433 31.823 -0.020 0.000 0.672 125 V HN 0.236 nan 8.190 nan 0.000 0.457 126 D N 0.513 120.902 120.400 -0.019 0.000 2.269 126 D HA -0.012 4.628 4.640 0.000 0.000 0.208 126 D C 1.986 178.276 176.300 -0.016 0.000 0.963 126 D CA 1.293 55.284 54.000 -0.016 0.000 0.864 126 D CB -0.050 40.741 40.800 -0.015 0.000 0.936 126 D HN 0.459 nan 8.370 nan 0.000 0.505 127 A N -0.193 122.615 122.820 -0.019 0.000 2.238 127 A HA 0.396 4.716 4.320 0.000 0.000 0.208 127 A C 1.601 179.174 177.584 -0.019 0.000 1.177 127 A CA 0.909 52.934 52.037 -0.020 0.000 0.804 127 A CB -0.147 18.838 19.000 -0.024 0.000 0.823 127 A HN 0.210 nan 8.150 nan 0.000 0.482 128 G N -0.237 108.553 108.800 -0.018 0.000 2.165 128 G HA2 -0.223 3.737 3.960 0.000 0.000 0.226 128 G HA3 -0.223 3.737 3.960 0.000 0.000 0.226 128 G C -0.165 174.725 174.900 -0.016 0.000 1.035 128 G CA 0.249 45.340 45.100 -0.015 0.000 0.744 128 G HN 0.758 nan 8.290 nan 0.000 0.501 129 E N 0.396 120.584 120.200 -0.019 0.000 2.316 129 E HA 0.419 4.769 4.350 0.000 0.000 0.275 129 E C 0.259 176.852 176.600 -0.012 0.000 1.029 129 E CA -0.520 55.868 56.400 -0.019 0.000 0.871 129 E CB 0.388 30.072 29.700 -0.027 0.000 1.022 129 E HN 0.202 nan 8.360 nan 0.000 0.418 130 R N 2.367 122.864 120.500 -0.005 0.000 2.494 130 R HA 0.390 4.730 4.340 0.000 0.000 0.305 130 R C -0.836 175.474 176.300 0.016 0.000 0.959 130 R CA -0.790 55.312 56.100 0.004 0.000 0.864 130 R CB 1.801 32.107 30.300 0.009 0.000 1.159 130 R HN 0.546 nan 8.270 nan 0.000 0.446 131 A N 4.006 126.836 122.820 0.017 0.000 2.451 131 A HA 0.262 4.582 4.320 0.000 0.000 0.266 131 A C 0.097 177.713 177.584 0.054 0.000 1.119 131 A CA -0.056 52.000 52.037 0.031 0.000 0.786 131 A CB 0.255 19.265 19.000 0.017 0.000 1.061 131 A HN 0.555 nan 8.150 nan 0.000 0.503 132 K N 1.368 121.830 120.400 0.104 0.000 2.168 132 K HA 0.600 4.920 4.320 0.000 0.000 0.239 132 K C -0.249 176.397 176.600 0.077 0.000 0.999 132 K CA -0.675 55.701 56.287 0.148 0.000 0.900 132 K CB 1.221 33.908 32.500 0.311 0.000 1.111 132 K HN 0.916 nan 8.250 nan 0.000 0.452 133 Q N -0.937 118.742 119.800 -0.201 0.000 2.522 133 Q HA 0.507 4.847 4.340 0.000 0.000 0.285 133 Q C -1.519 173.815 176.000 -1.110 0.000 0.982 133 Q CA -1.098 54.405 55.803 -0.501 0.000 0.805 133 Q CB 1.393 30.099 28.738 -0.052 0.000 1.457 133 Q HN 0.612 nan 8.270 nan 0.000 0.394 134 A N 1.545 123.724 122.820 -1.068 0.000 2.567 134 A HA 0.218 4.538 4.320 0.000 0.000 0.240 134 A C -0.009 177.362 177.584 -0.355 0.000 1.053 134 A CA -0.289 51.286 52.037 -0.769 0.000 0.755 134 A CB -0.162 18.630 19.000 -0.347 0.000 0.978 134 A HN 0.649 nan 8.150 nan 0.000 0.507 135 L N 3.154 124.291 121.223 -0.143 0.000 2.584 135 L HA 0.355 4.695 4.340 0.000 0.000 0.272 135 L C 0.915 177.899 176.870 0.190 0.000 1.195 135 L CA 0.682 55.537 54.840 0.024 0.000 0.920 135 L CB 0.082 42.145 42.059 0.007 0.000 1.173 135 L HN 0.863 nan 8.230 nan 0.000 0.489 136 A N 5.598 128.502 122.820 0.140 0.000 2.546 136 A HA 0.117 4.437 4.320 0.000 0.000 0.243 136 A C -0.475 177.314 177.584 0.341 0.000 1.063 136 A CA 0.017 52.145 52.037 0.151 0.000 0.757 136 A CB -0.461 18.588 19.000 0.082 0.000 0.991 136 A HN 0.682 nan 8.150 nan 0.000 0.503 137 F N 2.810 122.745 119.950 -0.024 0.000 2.325 137 F HA 0.462 4.989 4.527 0.000 0.000 0.369 137 F C 0.223 175.996 175.800 -0.044 0.000 1.095 137 F CA -0.284 57.554 58.000 -0.271 0.000 1.082 137 F CB 0.688 39.315 39.000 -0.622 0.000 1.289 137 F HN 0.796 nan 8.300 nan 0.000 0.462 138 E N 2.558 122.545 120.200 -0.355 0.000 2.568 138 E HA 0.357 4.707 4.350 0.000 0.000 0.242 138 E C 0.632 176.961 176.600 -0.452 0.000 0.945 138 E CA -0.896 55.417 56.400 -0.145 0.000 0.918 138 E CB 0.675 30.375 29.700 -0.001 0.000 1.386 138 E HN 0.432 nan 8.360 nan 0.000 0.426 139 R N 0.513 120.892 120.500 -0.202 0.000 2.073 139 R HA -0.130 4.210 4.340 0.000 0.000 0.234 139 R C 2.142 178.324 176.300 -0.197 0.000 1.134 139 R CA 2.723 58.693 56.100 -0.217 0.000 0.952 139 R CB -1.164 29.124 30.300 -0.020 0.000 0.850 139 R HN 0.749 nan 8.270 nan 0.000 0.433 140 T N -1.276 113.204 114.554 -0.124 0.000 2.737 140 T HA -0.154 4.196 4.350 0.000 0.000 0.269 140 T C 1.316 175.951 174.700 -0.107 0.000 1.040 140 T CA 1.696 63.749 62.100 -0.077 0.000 1.142 140 T CB -0.429 68.434 68.868 -0.008 0.000 0.861 140 T HN 0.262 nan 8.240 nan 0.000 0.456 141 D N 0.281 120.548 120.400 -0.222 0.000 2.123 141 D HA 0.015 4.655 4.640 0.000 0.000 0.200 141 D C 1.732 177.789 176.300 -0.405 0.000 0.976 141 D CA 0.709 54.533 54.000 -0.293 0.000 0.831 141 D CB -0.432 40.009 40.800 -0.598 0.000 0.974 141 D HN 0.392 nan 8.370 nan 0.000 0.469 142 F N 2.339 121.785 119.950 -0.839 0.000 2.259 142 F HA -0.098 4.429 4.527 0.000 0.000 0.298 142 F C 1.654 177.311 175.800 -0.238 0.000 1.088 142 F CA 0.931 58.621 58.000 -0.516 0.000 1.358 142 F CB -0.054 38.537 39.000 -0.681 0.000 1.040 142 F HN -0.232 nan 8.300 nan 0.000 0.505 143 D N -0.345 119.881 120.400 -0.290 0.000 2.149 143 D HA -0.182 4.458 4.640 0.000 0.000 0.201 143 D C 2.188 178.381 176.300 -0.178 0.000 0.972 143 D CA 1.001 54.839 54.000 -0.271 0.000 0.835 143 D CB -0.402 40.296 40.800 -0.170 0.000 0.966 143 D HN 0.419 nan 8.370 nan 0.000 0.476 144 Q N 0.499 120.235 119.800 -0.107 0.000 2.119 144 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 144 Q C 2.053 178.045 176.000 -0.013 0.000 0.972 144 Q CA 0.919 56.697 55.803 -0.041 0.000 0.847 144 Q CB 0.245 28.990 28.738 0.012 0.000 0.903 144 Q HN 0.052 nan 8.270 nan 0.000 0.433 145 V N 0.784 120.711 119.914 0.022 0.000 2.358 145 V HA -0.220 3.900 4.120 0.000 0.000 0.246 145 V C 2.417 178.502 176.094 -0.014 0.000 1.047 145 V CA 1.751 64.100 62.300 0.082 0.000 1.035 145 V CB -0.574 31.396 31.823 0.245 0.000 0.658 145 V HN 0.334 nan 8.190 nan 0.000 0.452 146 R N 0.122 120.533 120.500 -0.149 0.000 2.091 146 R HA -0.176 4.164 4.340 0.000 0.000 0.238 146 R C 2.690 178.921 176.300 -0.115 0.000 1.136 146 R CA 1.724 57.702 56.100 -0.203 0.000 0.959 146 R CB -0.634 29.427 30.300 -0.399 0.000 0.856 146 R HN 0.571 nan 8.270 nan 0.000 0.437 147 S N 0.540 116.178 115.700 -0.103 0.000 2.402 147 S HA -0.120 4.350 4.470 0.000 0.000 0.233 147 S C 1.824 176.401 174.600 -0.039 0.000 1.030 147 S CA 1.161 59.322 58.200 -0.066 0.000 1.003 147 S CB -0.022 63.142 63.200 -0.060 0.000 0.813 147 S HN 0.285 nan 8.310 nan 0.000 0.477 148 L N -0.628 120.580 121.223 -0.025 0.000 2.463 148 L HA 0.376 4.716 4.340 0.000 0.000 0.219 148 L C 2.366 179.237 176.870 0.001 0.000 1.088 148 L CA 0.337 55.172 54.840 -0.009 0.000 0.849 148 L CB -0.102 41.959 42.059 0.003 0.000 1.012 148 L HN 0.298 nan 8.230 nan 0.000 0.468 149 M N -0.741 118.859 119.600 0.001 0.000 2.367 149 M HA 0.032 4.512 4.480 0.000 0.000 0.256 149 M C 1.873 178.180 176.300 0.011 0.000 1.091 149 M CA 0.268 55.577 55.300 0.014 0.000 1.049 149 M CB 0.448 33.066 32.600 0.030 0.000 1.406 149 M HN 0.199 nan 8.290 nan 0.000 0.498 150 E N 0.220 120.415 120.200 -0.008 0.000 2.208 150 E HA -0.101 4.249 4.350 0.000 0.000 0.193 150 E C 0.676 177.280 176.600 0.006 0.000 0.988 150 E CA 0.914 57.310 56.400 -0.006 0.000 0.828 150 E CB -0.174 29.506 29.700 -0.034 0.000 0.763 150 E HN 0.358 nan 8.360 nan 0.000 0.478 151 N N 1.083 119.785 118.700 0.003 0.000 2.313 151 N HA 0.031 4.771 4.740 0.000 0.000 0.207 151 N C -0.652 174.868 175.510 0.016 0.000 1.141 151 N CA 0.166 53.221 53.050 0.008 0.000 0.830 151 N CB 0.979 39.467 38.487 0.001 0.000 1.008 151 N HN 0.025 nan 8.380 nan 0.000 0.481 152 S N 0.308 116.022 115.700 0.023 0.000 2.480 152 S HA 0.180 4.650 4.470 0.000 0.000 0.286 152 S C 0.626 175.250 174.600 0.041 0.000 1.180 152 S CA -0.655 57.562 58.200 0.030 0.000 1.075 152 S CB 0.962 64.180 63.200 0.031 0.000 0.996 152 S HN 0.107 nan 8.310 nan 0.000 0.487 153 D N 3.347 123.770 120.400 0.039 0.000 2.349 153 D HA 0.019 4.659 4.640 0.000 0.000 0.215 153 D C 0.186 176.520 176.300 0.057 0.000 1.016 153 D CA 0.239 54.266 54.000 0.046 0.000 0.870 153 D CB 0.237 41.058 40.800 0.035 0.000 0.917 153 D HN 0.470 nan 8.370 nan 0.000 0.524 154 R N 0.847 121.381 120.500 0.055 0.000 2.458 154 R HA 0.039 4.379 4.340 0.000 0.000 0.303 154 R C 1.121 177.475 176.300 0.090 0.000 1.013 154 R CA -0.355 55.782 56.100 0.062 0.000 1.026 154 R CB 0.926 31.255 30.300 0.048 0.000 0.948 154 R HN 0.085 nan 8.270 nan 0.000 0.417 155 C N 2.946 122.314 119.300 0.113 0.000 2.411 155 C HA -0.125 4.335 4.460 0.000 0.000 0.279 155 C C 2.493 177.591 174.990 0.180 0.000 1.288 155 C CA 0.956 60.086 59.018 0.186 0.000 1.764 155 C CB -0.480 27.376 27.740 0.193 0.000 1.974 155 C HN 0.745 nan 8.230 nan 0.000 0.498 156 Q N 0.154 120.012 119.800 0.097 0.000 2.046 156 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 156 Q C 1.771 177.771 176.000 -0.000 0.000 0.975 156 Q CA 1.734 57.554 55.803 0.029 0.000 0.836 156 Q CB -0.399 28.347 28.738 0.015 0.000 0.896 156 Q HN 0.680 nan 8.270 nan 0.000 0.428 157 D N 0.465 120.883 120.400 0.031 0.000 2.144 157 D HA -0.116 4.524 4.640 0.000 0.000 0.199 157 D C 1.919 178.245 176.300 0.043 0.000 0.984 157 D CA 0.846 54.863 54.000 0.028 0.000 0.834 157 D CB -0.236 40.588 40.800 0.039 0.000 0.955 157 D HN 0.250 nan 8.370 nan 0.000 0.465 158 I N 0.328 120.953 120.570 0.091 0.000 2.315 158 I HA -0.185 3.985 4.170 0.000 0.000 0.248 158 I C 2.585 178.773 176.117 0.118 0.000 1.117 158 I CA 0.738 62.129 61.300 0.151 0.000 1.404 158 I CB -0.074 38.069 38.000 0.238 0.000 1.071 158 I HN -0.081 nan 8.210 nan 0.000 0.419 159 R N 0.979 121.457 120.500 -0.038 0.000 2.073 159 R HA -0.135 4.205 4.340 0.000 0.000 0.229 159 R C 2.031 178.149 176.300 -0.302 0.000 1.120 159 R CA 1.523 57.313 56.100 -0.518 0.000 0.967 159 R CB -0.104 29.633 30.300 -0.939 0.000 0.862 159 R HN 0.328 nan 8.270 nan 0.000 0.436 160 N N 0.904 119.488 118.700 -0.194 0.000 2.188 160 N HA -0.161 4.579 4.740 0.000 0.000 0.184 160 N C 1.567 177.050 175.510 -0.047 0.000 1.018 160 N CA 0.754 53.709 53.050 -0.157 0.000 0.858 160 N CB -0.264 38.144 38.487 -0.132 0.000 0.989 160 N HN 0.140 nan 8.380 nan 0.000 0.426 161 L N 0.873 122.108 121.223 0.020 0.000 2.109 161 L HA 0.091 4.431 4.340 0.000 0.000 0.207 161 L C 2.041 179.002 176.870 0.152 0.000 1.086 161 L CA 1.079 55.984 54.840 0.109 0.000 0.760 161 L CB -0.924 41.199 42.059 0.106 0.000 0.910 161 L HN 0.117 nan 8.230 nan 0.000 0.437 162 A N -1.185 121.719 122.820 0.140 0.000 1.933 162 A HA -0.266 4.054 4.320 0.000 0.000 0.218 162 A C 2.259 179.963 177.584 0.200 0.000 1.175 162 A CA 1.733 53.901 52.037 0.219 0.000 0.628 162 A CB -1.046 18.127 19.000 0.289 0.000 0.814 162 A HN 0.495 nan 8.150 nan 0.000 0.444 163 F N 0.570 120.426 119.950 -0.157 0.000 2.146 163 F HA -0.096 4.431 4.527 0.000 0.000 0.298 163 F C 1.795 177.365 175.800 -0.384 0.000 1.096 163 F CA 1.621 59.316 58.000 -0.509 0.000 1.275 163 F CB -0.253 38.201 39.000 -0.909 0.000 1.008 163 F HN 0.129 nan 8.300 nan 0.000 0.480 164 L N 0.009 120.981 121.223 -0.419 0.000 2.093 164 L HA -0.095 4.245 4.340 0.000 0.000 0.208 164 L C 2.800 179.319 176.870 -0.586 0.000 1.085 164 L CA 1.221 55.702 54.840 -0.598 0.000 0.755 164 L CB -1.497 40.362 42.059 -0.334 0.000 0.904 164 L HN 0.353 nan 8.230 nan 0.000 0.435 165 G N 0.279 108.904 108.800 -0.292 0.000 2.404 165 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 165 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 165 G C 1.598 176.410 174.900 -0.148 0.000 1.174 165 G CA 0.609 45.596 45.100 -0.189 0.000 0.780 165 G HN 0.246 nan 8.290 nan 0.000 0.537 166 I N 1.404 121.901 120.570 -0.122 0.000 2.179 166 I HA -0.198 3.972 4.170 0.000 0.000 0.242 166 I C 3.320 179.302 176.117 -0.226 0.000 1.088 166 I CA 1.024 62.263 61.300 -0.102 0.000 1.357 166 I CB -0.220 37.798 38.000 0.031 0.000 1.051 166 I HN 0.252 nan 8.210 nan 0.000 0.409 167 A N 0.019 122.568 122.820 -0.452 0.000 1.908 167 A HA -0.299 4.021 4.320 0.000 0.000 0.218 167 A C 2.290 179.751 177.584 -0.206 0.000 1.181 167 A CA 1.796 53.586 52.037 -0.412 0.000 0.627 167 A CB -1.045 17.574 19.000 -0.635 0.000 0.818 167 A HN 0.529 nan 8.150 nan 0.000 0.445 168 Y N 0.564 120.665 120.300 -0.331 0.000 2.184 168 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 168 Y C 2.346 178.146 175.900 -0.167 0.000 1.129 168 Y CA 1.930 59.887 58.100 -0.238 0.000 1.144 168 Y CB -0.184 38.039 38.460 -0.395 0.000 0.995 168 Y HN 0.369 nan 8.280 nan 0.000 0.513 169 N N -0.622 118.021 118.700 -0.097 0.000 2.216 169 N HA -0.127 4.613 4.740 0.000 0.000 0.183 169 N C 1.720 177.160 175.510 -0.116 0.000 1.017 169 N CA 1.991 54.991 53.050 -0.083 0.000 0.861 169 N CB -0.294 38.206 38.487 0.021 0.000 0.986 169 N HN 0.589 nan 8.380 nan 0.000 0.428 170 T N -2.555 111.926 114.554 -0.121 0.000 3.040 170 T HA 0.144 4.494 4.350 0.000 0.000 0.252 170 T C 1.029 175.634 174.700 -0.158 0.000 1.064 170 T CA 0.245 62.277 62.100 -0.112 0.000 1.110 170 T CB 0.156 68.975 68.868 -0.082 0.000 0.921 170 T HN 0.033 nan 8.240 nan 0.000 0.480 171 L N -0.147 120.960 121.223 -0.192 0.000 4.232 171 L HA -0.114 4.226 4.340 0.000 0.000 0.415 171 L C 0.177 176.890 176.870 -0.262 0.000 1.168 171 L CA 0.266 54.968 54.840 -0.230 0.000 0.966 171 L CB -2.226 39.696 42.059 -0.229 0.000 2.052 171 L HN 0.437 nan 8.230 nan 0.000 0.887 172 L N -0.125 120.981 121.223 -0.196 0.000 2.439 172 L HA 0.190 4.530 4.340 0.000 0.000 0.269 172 L C 1.378 178.157 176.870 -0.152 0.000 1.179 172 L CA -0.135 54.608 54.840 -0.161 0.000 0.828 172 L CB 0.420 42.427 42.059 -0.085 0.000 1.106 172 L HN 0.155 nan 8.230 nan 0.000 0.467 173 R N 1.775 122.204 120.500 -0.119 0.000 2.679 173 R HA 0.089 4.429 4.340 0.000 0.000 0.269 173 R C 1.470 177.801 176.300 0.052 0.000 1.076 173 R CA -0.216 55.863 56.100 -0.035 0.000 1.160 173 R CB 0.457 30.779 30.300 0.036 0.000 1.054 173 R HN 0.638 nan 8.270 nan 0.000 0.507 174 I N -0.889 119.757 120.570 0.126 0.000 2.286 174 I HA -0.178 3.992 4.170 0.000 0.000 0.248 174 I C 1.962 178.156 176.117 0.128 0.000 1.115 174 I CA 1.709 63.111 61.300 0.171 0.000 1.392 174 I CB -0.575 37.549 38.000 0.207 0.000 1.065 174 I HN 0.602 nan 8.210 nan 0.000 0.418 175 A N 1.369 124.252 122.820 0.106 0.000 1.933 175 A HA -0.196 4.124 4.320 0.000 0.000 0.218 175 A C 2.244 179.880 177.584 0.085 0.000 1.175 175 A CA 1.920 54.011 52.037 0.091 0.000 0.628 175 A CB -0.666 18.394 19.000 0.100 0.000 0.814 175 A HN 0.632 nan 8.150 nan 0.000 0.444 176 E N -0.354 119.893 120.200 0.079 0.000 2.072 176 E HA -0.107 4.243 4.350 0.000 0.000 0.191 176 E C 1.840 178.506 176.600 0.110 0.000 0.985 176 E CA 1.176 57.619 56.400 0.071 0.000 0.801 176 E CB -0.266 29.450 29.700 0.027 0.000 0.750 176 E HN 0.719 nan 8.360 nan 0.000 0.452 177 I N 1.197 121.845 120.570 0.130 0.000 2.315 177 I HA -0.200 3.970 4.170 0.000 0.000 0.248 177 I C 2.505 178.787 176.117 0.274 0.000 1.117 177 I CA 0.764 62.189 61.300 0.209 0.000 1.404 177 I CB -0.254 37.872 38.000 0.211 0.000 1.071 177 I HN 0.052 nan 8.210 nan 0.000 0.419 178 A N 0.720 123.648 122.820 0.180 0.000 2.015 178 A HA -0.144 4.176 4.320 0.000 0.000 0.219 178 A C 2.379 180.005 177.584 0.069 0.000 1.163 178 A CA 1.237 53.339 52.037 0.109 0.000 0.646 178 A CB -0.466 18.541 19.000 0.013 0.000 0.806 178 A HN 0.317 nan 8.150 nan 0.000 0.448 179 R N -0.723 119.860 120.500 0.138 0.000 2.193 179 R HA 0.167 4.507 4.340 0.000 0.000 0.213 179 R C -0.055 176.486 176.300 0.400 0.000 1.055 179 R CA -0.018 56.226 56.100 0.240 0.000 0.995 179 R CB -0.283 30.125 30.300 0.180 0.000 0.893 179 R HN 0.473 nan 8.270 nan 0.000 0.459 180 I N 2.498 123.255 120.570 0.313 0.000 2.821 180 I HA -0.158 4.012 4.170 0.000 0.000 0.294 180 I C 0.566 176.844 176.117 0.269 0.000 1.210 180 I CA 0.884 62.338 61.300 0.257 0.000 1.430 180 I CB 0.166 38.304 38.000 0.230 0.000 1.356 180 I HN 0.054 nan 8.210 nan 0.000 0.563 181 R N 4.318 124.894 120.500 0.126 0.000 2.674 181 R HA 0.356 4.696 4.340 0.000 0.000 0.266 181 R C 0.972 177.271 176.300 -0.002 0.000 1.016 181 R CA -0.896 55.203 56.100 -0.002 0.000 1.062 181 R CB 1.495 31.722 30.300 -0.121 0.000 1.142 181 R HN 0.395 nan 8.270 nan 0.000 0.517 182 V N 2.048 121.939 119.914 -0.038 0.000 2.332 182 V HA -0.302 3.818 4.120 0.000 0.000 0.248 182 V C 2.161 178.234 176.094 -0.035 0.000 1.055 182 V CA 2.217 64.493 62.300 -0.040 0.000 1.038 182 V CB -0.630 31.158 31.823 -0.059 0.000 0.651 182 V HN 0.785 nan 8.190 nan 0.000 0.450 183 K N -0.015 120.356 120.400 -0.048 0.000 2.442 183 K HA -0.165 4.155 4.320 0.000 0.000 0.198 183 K C 1.109 177.691 176.600 -0.029 0.000 1.042 183 K CA 1.764 58.024 56.287 -0.045 0.000 0.958 183 K CB -0.280 32.183 32.500 -0.061 0.000 0.766 183 K HN 0.341 nan 8.250 nan 0.000 0.474 184 D N 0.941 121.340 120.400 -0.001 0.000 2.347 184 D HA 0.108 4.748 4.640 0.000 0.000 0.213 184 D C 0.145 176.478 176.300 0.056 0.000 0.985 184 D CA 0.475 54.502 54.000 0.045 0.000 0.879 184 D CB 0.078 40.932 40.800 0.090 0.000 0.919 184 D HN 0.301 nan 8.370 nan 0.000 0.526 185 I N 0.685 121.272 120.570 0.028 0.000 2.331 185 I HA 0.180 4.350 4.170 0.000 0.000 0.292 185 I C 0.980 177.107 176.117 0.016 0.000 0.998 185 I CA -0.400 60.917 61.300 0.029 0.000 1.267 185 I CB 1.645 39.657 38.000 0.020 0.000 1.386 185 I HN -0.172 nan 8.210 nan 0.000 0.476 186 S N 5.913 121.628 115.700 0.024 0.000 3.831 186 S HA 0.715 5.185 4.470 0.000 0.000 0.222 186 S C -0.221 174.389 174.600 0.017 0.000 1.036 186 S CA -0.787 57.422 58.200 0.015 0.000 1.519 186 S CB 1.415 64.624 63.200 0.016 0.000 1.039 186 S HN 0.644 nan 8.310 nan 0.000 0.690 187 R N -0.202 120.308 120.500 0.017 0.000 2.604 187 R HA 0.489 4.829 4.340 0.000 0.000 0.261 187 R C -1.170 175.141 176.300 0.017 0.000 1.080 187 R CA -0.006 56.105 56.100 0.018 0.000 0.917 187 R CB 1.841 32.148 30.300 0.013 0.000 1.252 187 R HN 0.989 nan 8.270 nan 0.000 0.456 188 T N -1.109 113.456 114.554 0.019 0.000 2.708 188 T HA 0.383 4.734 4.350 0.000 0.000 0.256 188 T C -0.392 174.318 174.700 0.017 0.000 0.946 188 T CA -0.875 61.236 62.100 0.018 0.000 1.039 188 T CB 0.207 69.087 68.868 0.020 0.000 1.557 188 T HN 0.415 nan 8.240 nan 0.000 0.576 189 D N 0.571 120.981 120.400 0.016 0.000 2.525 189 D HA 0.402 5.042 4.640 0.000 0.000 0.235 189 D C 1.479 177.789 176.300 0.017 0.000 1.137 189 D CA 1.857 55.867 54.000 0.015 0.000 0.868 189 D CB -0.205 40.604 40.800 0.015 0.000 1.180 189 D HN 1.083 nan 8.370 nan 0.000 0.465 190 G N 1.658 110.467 108.800 0.015 0.000 2.189 190 G HA2 -0.173 3.787 3.960 0.000 0.000 0.267 190 G HA3 -0.173 3.787 3.960 0.000 0.000 0.267 190 G C 1.021 175.932 174.900 0.018 0.000 0.975 190 G CA 0.378 45.488 45.100 0.017 0.000 0.644 190 G HN 1.512 nan 8.290 nan 0.000 0.537 191 G N -1.300 107.511 108.800 0.018 0.000 2.142 191 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 191 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 191 G C 0.166 175.081 174.900 0.025 0.000 1.015 191 G CA 0.696 45.808 45.100 0.019 0.000 0.716 191 G HN 0.961 nan 8.290 nan 0.000 0.508 192 R N -0.254 120.262 120.500 0.027 0.000 2.340 192 R HA 0.519 4.859 4.340 0.000 0.000 0.300 192 R C 1.172 177.491 176.300 0.032 0.000 1.069 192 R CA -0.346 55.773 56.100 0.033 0.000 0.984 192 R CB 0.552 30.872 30.300 0.033 0.000 1.003 192 R HN 0.374 nan 8.270 nan 0.000 0.459 193 M N 2.900 122.523 119.600 0.038 0.000 2.245 193 M HA 0.161 4.641 4.480 0.000 0.000 0.330 193 M C -0.271 176.051 176.300 0.037 0.000 1.098 193 M CA 0.496 55.818 55.300 0.037 0.000 1.172 193 M CB 0.590 33.217 32.600 0.044 0.000 1.467 193 M HN 0.377 nan 8.290 nan 0.000 0.454 194 L N 3.885 125.130 121.223 0.037 0.000 2.410 194 L HA 0.576 4.916 4.340 0.000 0.000 0.270 194 L C -1.505 175.395 176.870 0.051 0.000 0.983 194 L CA -0.606 54.258 54.840 0.039 0.000 0.822 194 L CB 1.707 43.789 42.059 0.038 0.000 1.285 194 L HN 0.654 nan 8.230 nan 0.000 0.409 195 I N 3.873 124.474 120.570 0.053 0.000 2.355 195 I HA 0.265 4.435 4.170 0.000 0.000 0.288 195 I C -0.133 176.033 176.117 0.080 0.000 0.999 195 I CA -0.589 60.752 61.300 0.069 0.000 1.163 195 I CB 1.253 39.289 38.000 0.060 0.000 1.316 195 I HN 0.510 nan 8.210 nan 0.000 0.454 196 H N 7.248 126.327 119.070 0.016 0.000 2.878 196 H HA 0.363 4.919 4.556 0.000 0.000 0.290 196 H C -0.783 174.557 175.328 0.019 0.000 1.065 196 H CA 0.016 56.072 56.048 0.013 0.000 1.477 196 H CB 0.933 30.700 29.762 0.009 0.000 1.484 196 H HN 0.447 nan 8.280 nan 0.000 0.504 212 A N 3.348 126.171 122.820 0.005 0.000 2.309 212 A HA 0.670 4.990 4.320 0.000 0.000 0.298 212 A C -0.393 177.204 177.584 0.022 0.000 1.165 212 A CA -0.561 51.487 52.037 0.017 0.000 0.821 212 A CB 0.246 19.257 19.000 0.017 0.000 1.102 212 A HN 0.565 nan 8.150 nan 0.000 0.500 213 L N 2.045 123.289 121.223 0.035 0.000 2.360 213 L HA 0.431 4.771 4.340 0.000 0.000 0.271 213 L C 1.171 178.074 176.870 0.056 0.000 1.057 213 L CA -0.594 54.276 54.840 0.049 0.000 0.803 213 L CB 1.664 43.761 42.059 0.063 0.000 1.207 213 L HN 0.911 nan 8.230 nan 0.000 0.445 214 S N 1.094 116.838 115.700 0.074 0.000 2.617 214 S HA 0.217 4.687 4.470 0.000 0.000 0.259 214 S C 1.063 175.707 174.600 0.074 0.000 1.301 214 S CA -0.577 57.668 58.200 0.076 0.000 0.984 214 S CB 0.620 63.880 63.200 0.101 0.000 0.954 214 S HN 0.563 nan 8.310 nan 0.000 0.572 215 L N 0.858 122.119 121.223 0.064 0.000 2.056 215 L HA 0.060 4.400 4.340 0.000 0.000 0.207 215 L C 2.889 179.797 176.870 0.063 0.000 1.078 215 L CA 1.453 56.326 54.840 0.055 0.000 0.749 215 L CB -1.278 40.807 42.059 0.043 0.000 0.901 215 L HN 0.981 nan 8.230 nan 0.000 0.433 216 G N -0.676 108.167 108.800 0.071 0.000 2.422 216 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 216 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 216 G C 1.563 176.527 174.900 0.107 0.000 1.146 216 G CA 0.845 45.989 45.100 0.073 0.000 0.769 216 G HN 0.191 nan 8.290 nan 0.000 0.547 217 V N 0.812 120.810 119.914 0.141 0.000 2.407 217 V HA -0.119 4.001 4.120 0.000 0.000 0.245 217 V C 3.110 179.284 176.094 0.134 0.000 1.041 217 V CA 2.158 64.561 62.300 0.172 0.000 1.040 217 V CB -0.766 31.169 31.823 0.188 0.000 0.671 217 V HN 0.358 nan 8.190 nan 0.000 0.455 218 T N -0.353 114.263 114.554 0.103 0.000 2.737 218 T HA -0.283 4.067 4.350 0.000 0.000 0.269 218 T C 1.950 176.700 174.700 0.084 0.000 1.040 218 T CA 1.833 63.984 62.100 0.085 0.000 1.142 218 T CB -0.201 68.705 68.868 0.064 0.000 0.861 218 T HN 0.400 nan 8.240 nan 0.000 0.456 219 K N 0.570 121.019 120.400 0.081 0.000 2.057 219 K HA 0.007 4.327 4.320 0.000 0.000 0.206 219 K C 2.254 178.912 176.600 0.096 0.000 1.050 219 K CA 0.978 57.309 56.287 0.074 0.000 0.935 219 K CB -0.256 32.279 32.500 0.059 0.000 0.715 219 K HN 0.313 nan 8.250 nan 0.000 0.439 220 L N 0.544 121.838 121.223 0.119 0.000 2.046 220 L HA -0.177 4.163 4.340 0.000 0.000 0.208 220 L C 2.298 179.286 176.870 0.196 0.000 1.077 220 L CA 0.834 55.765 54.840 0.151 0.000 0.747 220 L CB -0.359 41.803 42.059 0.172 0.000 0.896 220 L HN 0.003 nan 8.230 nan 0.000 0.432 221 V N -0.567 119.459 119.914 0.187 0.000 2.667 221 V HA -0.226 3.894 4.120 0.000 0.000 0.252 221 V C 2.335 178.536 176.094 0.178 0.000 1.065 221 V CA 1.475 63.904 62.300 0.214 0.000 1.083 221 V CB -0.387 31.532 31.823 0.160 0.000 0.692 221 V HN 0.416 nan 8.190 nan 0.000 0.468 222 E N 0.261 120.532 120.200 0.119 0.000 2.047 222 E HA -0.228 4.122 4.350 0.000 0.000 0.191 222 E C 2.468 179.108 176.600 0.068 0.000 0.987 222 E CA 1.218 57.659 56.400 0.069 0.000 0.799 222 E CB -0.109 29.622 29.700 0.051 0.000 0.752 222 E HN 0.438 nan 8.360 nan 0.000 0.449 223 R N 0.263 120.827 120.500 0.107 0.000 2.091 223 R HA -0.177 4.163 4.340 0.000 0.000 0.238 223 R C 2.331 178.718 176.300 0.145 0.000 1.136 223 R CA 1.739 57.903 56.100 0.107 0.000 0.959 223 R CB -0.518 29.854 30.300 0.120 0.000 0.856 223 R HN 0.464 nan 8.270 nan 0.000 0.437 224 W N 1.127 122.451 121.300 0.040 0.000 2.338 224 W HA -0.233 4.427 4.660 0.000 0.000 0.304 224 W C 1.463 177.987 176.519 0.008 0.000 1.212 224 W CA 1.213 58.584 57.345 0.043 0.000 1.264 224 W CB -0.318 29.190 29.460 0.079 0.000 1.142 224 W HN 0.138 nan 8.180 nan 0.000 0.512 225 I N 1.963 122.362 120.570 -0.286 0.000 2.208 225 I HA -0.401 3.769 4.170 0.000 0.000 0.245 225 I C 2.945 178.864 176.117 -0.330 0.000 1.097 225 I CA 2.136 63.191 61.300 -0.408 0.000 1.363 225 I CB -0.606 37.287 38.000 -0.178 0.000 1.051 225 I HN 0.043 nan 8.210 nan 0.000 0.413 226 S N 0.817 116.408 115.700 -0.183 0.000 2.343 226 S HA -0.180 4.290 4.470 0.000 0.000 0.219 226 S C 2.082 176.585 174.600 -0.161 0.000 1.033 226 S CA 1.519 59.640 58.200 -0.133 0.000 1.014 226 S CB -1.270 61.893 63.200 -0.061 0.000 0.915 226 S HN 0.390 nan 8.310 nan 0.000 0.435 227 V N 1.415 121.240 119.914 -0.148 0.000 2.970 227 V HA 0.018 4.138 4.120 0.000 0.000 0.260 227 V C 2.406 178.355 176.094 -0.241 0.000 1.100 227 V CA 1.643 63.871 62.300 -0.120 0.000 1.122 227 V CB -1.153 30.672 31.823 0.003 0.000 0.721 227 V HN 0.757 nan 8.190 nan 0.000 0.483 228 S N 0.070 115.450 115.700 -0.534 0.000 2.456 228 S HA 0.353 4.823 4.470 0.000 0.000 0.224 228 S C 1.878 176.235 174.600 -0.405 0.000 1.035 228 S CA 0.810 58.585 58.200 -0.709 0.000 0.940 228 S CB -0.091 62.068 63.200 -1.736 0.000 0.799 228 S HN 1.845 nan 8.310 nan 0.000 0.508 229 G N 1.192 109.784 108.800 -0.346 0.000 2.176 229 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 229 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 229 G C 0.768 175.552 174.900 -0.193 0.000 1.024 229 G CA 0.603 45.575 45.100 -0.213 0.000 0.755 229 G HN 1.369 nan 8.290 nan 0.000 0.507 230 V N -2.827 116.931 119.914 -0.261 0.000 2.548 230 V HA 0.282 4.402 4.120 0.000 0.000 0.249 230 V C 2.814 178.834 176.094 -0.124 0.000 1.055 230 V CA 2.087 64.283 62.300 -0.172 0.000 1.065 230 V CB -0.877 30.840 31.823 -0.176 0.000 0.681 230 V HN 1.339 nan 8.190 nan 0.000 0.462 231 A N 0.556 123.293 122.820 -0.138 0.000 2.121 231 A HA -0.129 4.191 4.320 0.000 0.000 0.218 231 A C 1.681 179.218 177.584 -0.079 0.000 1.154 231 A CA 1.398 53.376 52.037 -0.099 0.000 0.679 231 A CB -0.737 18.205 19.000 -0.096 0.000 0.795 231 A HN 0.561 nan 8.150 nan 0.000 0.458 232 D N 0.352 120.703 120.400 -0.081 0.000 2.403 232 D HA -0.013 4.627 4.640 0.000 0.000 0.227 232 D C -0.101 176.167 176.300 -0.053 0.000 0.995 232 D CA 0.925 54.888 54.000 -0.063 0.000 0.928 232 D CB 0.084 40.847 40.800 -0.063 0.000 0.887 232 D HN 0.424 nan 8.370 nan 0.000 0.529 233 D N -1.127 119.239 120.400 -0.057 0.000 2.764 233 D HA 0.073 4.713 4.640 0.000 0.000 0.227 233 D C -2.076 174.185 176.300 -0.064 0.000 1.347 233 D CA -1.556 52.412 54.000 -0.053 0.000 0.953 233 D CB 2.475 43.248 40.800 -0.046 0.000 1.476 233 D HN -0.211 nan 8.370 nan 0.000 0.585 234 P HA -0.072 nan 4.420 nan 0.000 0.220 234 P C 0.676 177.921 177.300 -0.092 0.000 1.148 234 P CA 0.667 63.725 63.100 -0.069 0.000 0.803 234 P CB 0.539 32.203 31.700 -0.059 0.000 0.782 235 N N -0.423 118.214 118.700 -0.104 0.000 2.521 235 N HA -0.010 4.730 4.740 0.000 0.000 0.188 235 N C 0.471 175.839 175.510 -0.237 0.000 1.146 235 N CA 0.351 53.307 53.050 -0.157 0.000 0.893 235 N CB -0.544 37.868 38.487 -0.125 0.000 0.975 235 N HN 0.174 nan 8.380 nan 0.000 0.451 236 N N 0.970 119.575 118.700 -0.158 0.000 2.518 236 N HA 0.021 4.761 4.740 0.000 0.000 0.266 236 N C -0.296 175.133 175.510 -0.135 0.000 1.196 236 N CA 0.089 53.067 53.050 -0.120 0.000 0.947 236 N CB 0.320 38.785 38.487 -0.036 0.000 1.098 236 N HN 0.088 nan 8.380 nan 0.000 0.450 237 Y N 1.124 121.454 120.300 0.051 0.000 2.411 237 Y HA -0.009 4.541 4.550 0.000 0.000 0.333 237 Y C 1.584 177.527 175.900 0.072 0.000 1.186 237 Y CA -0.472 57.674 58.100 0.076 0.000 1.381 237 Y CB 0.637 39.164 38.460 0.112 0.000 1.273 237 Y HN 0.425 nan 8.280 nan 0.000 0.546 238 L N 2.506 123.833 121.223 0.172 0.000 2.043 238 L HA -0.111 4.229 4.340 0.000 0.000 0.212 238 L C -0.093 176.809 176.870 0.053 0.000 1.075 238 L CA 1.695 56.525 54.840 -0.017 0.000 0.752 238 L CB -0.415 41.501 42.059 -0.239 0.000 0.891 238 L HN 0.442 nan 8.230 nan 0.000 0.432 239 F N -0.470 119.704 119.950 0.372 0.000 2.420 239 F HA 0.443 4.970 4.527 0.000 0.000 0.342 239 F C 0.521 176.475 175.800 0.257 0.000 1.113 239 F CA -0.757 57.419 58.000 0.294 0.000 1.059 239 F CB 0.802 39.843 39.000 0.069 0.000 1.128 239 F HN 0.093 nan 8.300 nan 0.000 0.475 240 C N 1.746 121.350 119.300 0.507 0.000 3.154 240 C HA 0.799 5.259 4.460 0.000 0.000 0.312 240 C C -0.367 174.779 174.990 0.260 0.000 1.349 240 C CA -1.549 57.670 59.018 0.334 0.000 1.518 240 C CB 1.812 29.746 27.740 0.323 0.000 1.934 240 C HN 0.990 nan 8.230 nan 0.000 0.462 241 R N 0.919 121.518 120.500 0.165 0.000 2.641 241 R HA 0.668 5.008 4.340 0.000 0.000 0.269 241 R C -1.290 175.100 176.300 0.150 0.000 1.074 241 R CA -0.269 55.896 56.100 0.108 0.000 1.133 241 R CB 0.298 30.635 30.300 0.061 0.000 1.029 241 R HN 0.609 nan 8.270 nan 0.000 0.488 242 V N 3.283 123.262 119.914 0.109 0.000 2.409 242 V HA 0.332 4.452 4.120 0.000 0.000 0.290 242 V C 0.246 176.383 176.094 0.071 0.000 1.017 242 V CA -0.866 61.508 62.300 0.124 0.000 0.841 242 V CB 1.263 33.175 31.823 0.148 0.000 1.003 242 V HN 0.751 nan 8.190 nan 0.000 0.426 243 R N 2.435 122.974 120.500 0.066 0.000 2.652 243 R HA 0.241 4.581 4.340 0.000 0.000 0.272 243 R C 1.494 177.819 176.300 0.040 0.000 1.162 243 R CA -0.419 55.708 56.100 0.045 0.000 1.199 243 R CB 0.716 31.040 30.300 0.040 0.000 1.166 243 R HN 0.789 nan 8.270 nan 0.000 0.597 244 K N 0.382 120.800 120.400 0.030 0.000 2.280 244 K HA -0.140 4.180 4.320 0.000 0.000 0.202 244 K C 1.060 177.677 176.600 0.028 0.000 1.047 244 K CA 1.768 58.071 56.287 0.026 0.000 0.942 244 K CB -0.200 32.312 32.500 0.020 0.000 0.739 244 K HN 0.480 nan 8.250 nan 0.000 0.457 245 N N 0.976 119.694 118.700 0.030 0.000 2.396 245 N HA -0.045 4.695 4.740 0.000 0.000 0.180 245 N C 1.232 176.765 175.510 0.037 0.000 1.028 245 N CA 1.197 54.265 53.050 0.030 0.000 0.893 245 N CB -0.194 38.309 38.487 0.027 0.000 0.967 245 N HN 0.482 nan 8.380 nan 0.000 0.440 246 G N -1.316 107.512 108.800 0.048 0.000 2.134 246 G HA2 -0.190 3.770 3.960 0.000 0.000 0.209 246 G HA3 -0.190 3.770 3.960 0.000 0.000 0.209 246 G C -0.659 174.286 174.900 0.075 0.000 0.993 246 G CA 0.085 45.223 45.100 0.063 0.000 0.669 246 G HN 0.314 nan 8.290 nan 0.000 0.519 247 V N 1.004 120.958 119.914 0.066 0.000 2.370 247 V HA 0.795 4.915 4.120 0.000 0.000 0.283 247 V C 0.812 176.956 176.094 0.082 0.000 1.023 247 V CA -0.346 61.991 62.300 0.061 0.000 0.857 247 V CB 1.372 33.218 31.823 0.038 0.000 0.985 247 V HN 1.061 nan 8.190 nan 0.000 0.443 248 A N 3.946 126.822 122.820 0.093 0.000 2.340 248 A HA 0.800 5.121 4.320 0.000 0.000 0.268 248 A C 0.401 178.033 177.584 0.080 0.000 1.100 248 A CA 0.003 52.121 52.037 0.134 0.000 0.803 248 A CB 0.760 19.846 19.000 0.142 0.000 1.043 248 A HN 1.424 nan 8.150 nan 0.000 0.488 249 A N 3.713 126.597 122.820 0.107 0.000 2.586 249 A HA 0.653 4.973 4.320 0.000 0.000 0.320 249 A C -2.697 174.943 177.584 0.093 0.000 1.281 249 A CA -1.468 50.615 52.037 0.077 0.000 0.775 249 A CB -0.049 18.992 19.000 0.069 0.000 1.122 249 A HN 0.591 nan 8.150 nan 0.000 0.470 250 P HA 0.275 nan 4.420 nan 0.000 0.268 250 P C -0.060 177.293 177.300 0.088 0.000 1.208 250 P CA 0.286 63.430 63.100 0.075 0.000 0.777 250 P CB 0.928 32.634 31.700 0.010 0.000 0.875 251 S N 0.512 116.291 115.700 0.131 0.000 2.543 251 S HA 0.578 5.048 4.470 0.000 0.000 0.271 251 S C 0.234 174.944 174.600 0.183 0.000 1.148 251 S CA -0.161 58.126 58.200 0.145 0.000 0.914 251 S CB 0.940 64.237 63.200 0.162 0.000 1.096 251 S HN 0.341 nan 8.310 nan 0.000 0.471 252 A N 2.565 125.441 122.820 0.093 0.000 2.195 252 A HA 0.212 4.532 4.320 0.000 0.000 0.210 252 A C 1.635 179.280 177.584 0.102 0.000 1.165 252 A CA 1.234 53.264 52.037 -0.012 0.000 0.806 252 A CB -0.427 18.541 19.000 -0.053 0.000 0.847 252 A HN 1.062 nan 8.150 nan 0.000 0.482 253 T N -4.608 110.071 114.554 0.210 0.000 2.971 253 T HA 0.291 4.641 4.350 0.000 0.000 0.252 253 T C 0.622 175.465 174.700 0.239 0.000 1.022 253 T CA 0.587 62.817 62.100 0.217 0.000 0.980 253 T CB 0.046 68.980 68.868 0.110 0.000 1.044 253 T HN 0.175 nan 8.240 nan 0.000 0.501 254 S N 1.052 116.888 115.700 0.226 0.000 2.478 254 S HA 0.523 4.993 4.470 0.000 0.000 0.312 254 S C -0.846 173.735 174.600 -0.031 0.000 1.094 254 S CA -0.714 57.537 58.200 0.085 0.000 1.081 254 S CB 1.324 64.562 63.200 0.064 0.000 1.007 254 S HN 0.450 nan 8.310 nan 0.000 0.475 255 Q N 2.044 121.680 119.800 -0.272 0.000 2.212 255 Q HA 0.460 4.800 4.340 0.000 0.000 0.238 255 Q C -0.838 175.069 176.000 -0.154 0.000 0.955 255 Q CA -0.905 54.632 55.803 -0.443 0.000 0.906 255 Q CB 1.008 29.414 28.738 -0.553 0.000 1.215 255 Q HN 0.560 nan 8.270 nan 0.000 0.478 256 L N 1.647 122.813 121.223 -0.096 0.000 2.360 256 L HA 0.116 4.456 4.340 0.000 0.000 0.276 256 L C -0.164 176.661 176.870 -0.075 0.000 1.121 256 L CA 0.545 55.354 54.840 -0.051 0.000 0.845 256 L CB 0.808 42.850 42.059 -0.029 0.000 1.143 256 L HN 0.745 nan 8.230 nan 0.000 0.452 257 S N 1.650 117.314 115.700 -0.060 0.000 2.573 257 S HA 0.057 4.528 4.470 0.000 0.000 0.277 257 S C 1.405 175.978 174.600 -0.046 0.000 1.346 257 S CA 0.065 58.240 58.200 -0.042 0.000 1.034 257 S CB 0.500 63.686 63.200 -0.024 0.000 0.879 257 S HN 0.822 nan 8.310 nan 0.000 0.528 258 T N -0.124 114.424 114.554 -0.009 0.000 2.881 258 T HA -0.150 4.200 4.350 0.000 0.000 0.270 258 T C 1.713 176.411 174.700 -0.002 0.000 1.068 258 T CA 1.084 63.190 62.100 0.010 0.000 1.131 258 T CB -0.401 68.498 68.868 0.052 0.000 0.871 258 T HN 0.643 nan 8.240 nan 0.000 0.479 259 R N 1.982 122.478 120.500 -0.006 0.000 2.120 259 R HA 0.191 4.531 4.340 0.000 0.000 0.234 259 R C 2.473 178.748 176.300 -0.041 0.000 1.123 259 R CA 1.463 57.557 56.100 -0.010 0.000 0.975 259 R CB -1.044 29.253 30.300 -0.004 0.000 0.866 259 R HN 0.515 nan 8.270 nan 0.000 0.446 260 A N -0.111 122.662 122.820 -0.079 0.000 2.016 260 A HA 0.037 4.358 4.320 0.000 0.000 0.217 260 A C 2.049 179.487 177.584 -0.244 0.000 1.162 260 A CA 0.871 52.827 52.037 -0.134 0.000 0.662 260 A CB -0.318 18.602 19.000 -0.135 0.000 0.812 260 A HN 0.329 nan 8.150 nan 0.000 0.450 261 L N -0.902 120.160 121.223 -0.268 0.000 2.156 261 L HA -0.114 4.226 4.340 0.000 0.000 0.208 261 L C 2.390 179.174 176.870 -0.143 0.000 1.095 261 L CA 1.160 55.716 54.840 -0.473 0.000 0.770 261 L CB -0.548 41.309 42.059 -0.338 0.000 0.914 261 L HN 0.438 nan 8.230 nan 0.000 0.439 262 E N 0.479 120.698 120.200 0.031 0.000 2.072 262 E HA -0.133 4.217 4.350 0.000 0.000 0.191 262 E C 2.277 178.946 176.600 0.115 0.000 0.985 262 E CA 0.952 57.448 56.400 0.159 0.000 0.801 262 E CB -0.287 29.471 29.700 0.098 0.000 0.750 262 E HN 0.506 nan 8.360 nan 0.000 0.452 263 G N 1.652 110.455 108.800 0.005 0.000 2.505 263 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 263 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 263 G C 1.596 176.478 174.900 -0.030 0.000 1.145 263 G CA 0.980 46.072 45.100 -0.014 0.000 0.761 263 G HN 0.143 nan 8.290 nan 0.000 0.571 264 I N -0.506 119.969 120.570 -0.158 0.000 2.208 264 I HA -0.156 4.014 4.170 0.000 0.000 0.245 264 I C 2.525 178.587 176.117 -0.092 0.000 1.097 264 I CA 1.031 62.193 61.300 -0.230 0.000 1.363 264 I CB -0.302 37.364 38.000 -0.558 0.000 1.051 264 I HN 0.122 nan 8.210 nan 0.000 0.413 265 F N 1.022 120.992 119.950 0.033 0.000 2.134 265 F HA -0.206 4.321 4.527 0.000 0.000 0.299 265 F C 2.536 178.505 175.800 0.282 0.000 1.097 265 F CA 1.431 59.518 58.000 0.145 0.000 1.264 265 F CB -0.209 38.876 39.000 0.143 0.000 1.001 265 F HN -0.004 nan 8.300 nan 0.000 0.479 266 E N 0.188 120.605 120.200 0.361 0.000 2.031 266 E HA -0.197 4.153 4.350 0.000 0.000 0.193 266 E C 2.310 179.061 176.600 0.252 0.000 0.994 266 E CA 1.284 57.840 56.400 0.259 0.000 0.800 266 E CB -0.416 29.370 29.700 0.143 0.000 0.752 266 E HN 0.340 nan 8.360 nan 0.000 0.447 267 A N 0.313 123.238 122.820 0.175 0.000 1.933 267 A HA -0.188 4.132 4.320 0.000 0.000 0.218 267 A C 2.327 180.023 177.584 0.187 0.000 1.175 267 A CA 1.937 54.055 52.037 0.135 0.000 0.628 267 A CB -0.927 18.110 19.000 0.062 0.000 0.814 267 A HN 0.239 nan 8.150 nan 0.000 0.444 268 T N -1.337 113.368 114.554 0.252 0.000 2.833 268 T HA -0.154 4.196 4.350 0.000 0.000 0.269 268 T C 1.858 176.884 174.700 0.543 0.000 1.054 268 T CA 1.398 63.708 62.100 0.350 0.000 1.135 268 T CB -0.418 68.649 68.868 0.331 0.000 0.869 268 T HN 0.675 nan 8.240 nan 0.000 0.466 269 H N 1.162 120.515 119.070 0.473 0.000 2.395 269 H HA 0.082 4.638 4.556 0.000 0.000 0.299 269 H C 2.618 178.058 175.328 0.187 0.000 1.070 269 H CA 1.321 57.500 56.048 0.218 0.000 1.356 269 H CB 0.078 29.781 29.762 -0.099 0.000 1.401 269 H HN 0.264 nan 8.280 nan 0.000 0.524 270 R N 0.713 121.344 120.500 0.218 0.000 2.081 270 R HA -0.087 4.253 4.340 0.000 0.000 0.235 270 R C 2.618 178.954 176.300 0.061 0.000 1.131 270 R CA 1.079 57.254 56.100 0.125 0.000 0.960 270 R CB -0.470 29.902 30.300 0.119 0.000 0.856 270 R HN 0.313 nan 8.270 nan 0.000 0.436 271 L N 0.709 121.981 121.223 0.081 0.000 1.997 271 L HA -0.255 4.085 4.340 0.000 0.000 0.216 271 L C 2.140 178.988 176.870 -0.037 0.000 1.074 271 L CA 2.008 56.873 54.840 0.041 0.000 0.763 271 L CB -0.226 41.884 42.059 0.085 0.000 0.890 271 L HN 0.387 nan 8.230 nan 0.000 0.434 272 I N -2.330 118.183 120.570 -0.095 0.000 2.585 272 I HA -0.240 3.930 4.170 0.000 0.000 0.254 272 I C 1.469 177.237 176.117 -0.581 0.000 1.129 272 I CA 0.898 61.980 61.300 -0.364 0.000 1.455 272 I CB -0.054 37.650 38.000 -0.493 0.000 1.111 272 I HN 0.176 nan 8.210 nan 0.000 0.433 273 Y N 0.530 120.693 120.300 -0.228 0.000 2.445 273 Y HA 0.458 5.008 4.550 0.000 0.000 0.247 273 Y C 1.357 177.188 175.900 -0.114 0.000 1.129 273 Y CA 0.178 58.144 58.100 -0.223 0.000 1.251 273 Y CB 0.335 38.529 38.460 -0.445 0.000 1.176 273 Y HN 0.158 nan 8.280 nan 0.000 0.522 274 G N 1.164 109.987 108.800 0.039 0.000 2.681 274 G HA2 -0.052 3.908 3.960 0.000 0.000 0.220 274 G HA3 -0.052 3.908 3.960 0.000 0.000 0.220 274 G C -0.029 174.915 174.900 0.073 0.000 1.353 274 G CA -0.820 44.307 45.100 0.044 0.000 0.872 274 G HN 0.606 nan 8.290 nan 0.000 0.557 275 A N -0.064 122.789 122.820 0.055 0.000 2.520 275 A HA 0.530 4.850 4.320 0.000 0.000 0.235 275 A C 0.995 178.615 177.584 0.061 0.000 1.065 275 A CA 1.552 53.622 52.037 0.054 0.000 0.764 275 A CB -0.093 18.927 19.000 0.034 0.000 1.002 275 A HN 1.440 nan 8.150 nan 0.000 0.502 276 K N 1.674 122.106 120.400 0.053 0.000 2.138 276 K HA 0.381 4.701 4.320 0.000 0.000 0.251 276 K C -0.094 176.511 176.600 0.010 0.000 1.015 276 K CA -0.365 55.942 56.287 0.033 0.000 0.917 276 K CB 0.307 32.808 32.500 0.002 0.000 1.021 276 K HN 0.677 nan 8.250 nan 0.000 0.485 277 D N 0.675 121.072 120.400 -0.005 0.000 2.429 277 D HA -0.118 4.522 4.640 0.000 0.000 0.233 277 D C -0.416 175.876 176.300 -0.014 0.000 1.202 277 D CA 0.447 54.440 54.000 -0.011 0.000 0.879 277 D CB 0.454 41.240 40.800 -0.022 0.000 1.212 277 D HN 0.387 nan 8.370 nan 0.000 0.465 278 D N 0.587 120.980 120.400 -0.011 0.000 2.357 278 D HA 0.164 4.804 4.640 0.000 0.000 0.242 278 D C -0.241 176.048 176.300 -0.019 0.000 1.153 278 D CA 0.364 54.356 54.000 -0.012 0.000 0.918 278 D CB 0.875 41.670 40.800 -0.009 0.000 1.181 278 D HN 0.488 nan 8.370 nan 0.000 0.435 279 S N 0.120 115.809 115.700 -0.019 0.000 3.312 279 S HA -0.145 4.325 4.470 0.000 0.000 0.667 279 S C 0.608 175.189 174.600 -0.033 0.000 0.777 279 S CA 0.165 58.351 58.200 -0.024 0.000 1.365 279 S CB -0.848 62.339 63.200 -0.022 0.000 1.146 279 S HN 0.747 nan 8.310 nan 0.000 0.726 280 G N 4.489 113.267 108.800 -0.037 0.000 2.379 280 G HA2 0.057 4.017 3.960 0.000 0.000 0.289 280 G HA3 0.057 4.017 3.960 0.000 0.000 0.289 280 G C 0.108 174.969 174.900 -0.064 0.000 0.604 280 G CA 0.811 45.881 45.100 -0.050 0.000 2.090 280 G HN 0.921 nan 8.290 nan 0.000 0.522 281 Q N 0.258 120.018 119.800 -0.066 0.000 2.193 281 Q HA 0.423 4.763 4.340 0.000 0.000 0.246 281 Q C 0.447 176.376 176.000 -0.118 0.000 0.959 281 Q CA -0.875 54.882 55.803 -0.077 0.000 0.904 281 Q CB 1.245 29.951 28.738 -0.053 0.000 1.238 281 Q HN 0.451 nan 8.270 nan 0.000 0.469 282 R N 1.078 121.481 120.500 -0.162 0.000 2.500 282 R HA 0.192 4.532 4.340 0.000 0.000 0.277 282 R C -0.755 175.415 176.300 -0.216 0.000 1.026 282 R CA -0.307 55.597 56.100 -0.326 0.000 1.058 282 R CB 0.643 30.605 30.300 -0.563 0.000 1.078 282 R HN 0.799 nan 8.270 nan 0.000 0.509 283 Y N 0.118 120.369 120.300 -0.081 0.000 3.477 283 Y HA -0.259 4.291 4.550 0.000 0.000 0.216 283 Y C 0.848 176.652 175.900 -0.160 0.000 1.296 283 Y CA -0.279 57.758 58.100 -0.106 0.000 1.535 283 Y CB -1.742 36.674 38.460 -0.073 0.000 1.482 283 Y HN 0.612 nan 8.280 nan 0.000 0.597 284 L N -0.925 120.245 121.223 -0.089 0.000 2.416 284 L HA 0.302 4.642 4.340 0.000 0.000 0.216 284 L C 1.526 178.146 176.870 -0.417 0.000 1.098 284 L CA 0.721 55.458 54.840 -0.172 0.000 0.840 284 L CB 0.135 42.126 42.059 -0.114 0.000 0.981 284 L HN 0.429 nan 8.230 nan 0.000 0.462 285 A N -1.697 120.843 122.820 -0.467 0.000 2.387 285 A HA 0.496 4.816 4.320 0.000 0.000 0.298 285 A C -1.294 175.990 177.584 -0.499 0.000 1.165 285 A CA -0.607 50.860 52.037 -0.949 0.000 0.814 285 A CB 0.552 19.293 19.000 -0.431 0.000 1.357 285 A HN 0.006 nan 8.150 nan 0.000 0.443 286 W N 1.022 122.173 121.300 -0.248 0.000 2.137 286 W HA 0.449 5.109 4.660 0.000 0.000 0.344 286 W C 0.720 177.210 176.519 -0.048 0.000 1.286 286 W CA 0.445 57.761 57.345 -0.050 0.000 1.240 286 W CB 0.673 30.244 29.460 0.186 0.000 1.141 286 W HN 0.934 nan 8.180 nan 0.000 0.579 287 S N -0.552 115.157 115.700 0.014 0.000 2.840 287 S HA 0.617 5.087 4.470 0.000 0.000 0.307 287 S C 0.920 175.270 174.600 -0.416 0.000 1.180 287 S CA -0.249 57.928 58.200 -0.039 0.000 0.846 287 S CB 1.161 64.422 63.200 0.102 0.000 1.233 287 S HN 0.524 nan 8.310 nan 0.000 0.548 288 G N 0.053 108.804 108.800 -0.082 0.000 2.556 288 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 288 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 288 G C 1.120 175.955 174.900 -0.108 0.000 1.156 288 G CA 1.158 46.262 45.100 0.007 0.000 0.766 288 G HN 0.869 nan 8.290 nan 0.000 0.583 289 H N -0.109 118.826 119.070 -0.225 0.000 2.539 289 H HA 0.144 4.700 4.556 0.000 0.000 0.267 289 H C 2.649 177.788 175.328 -0.316 0.000 0.982 289 H CA 0.354 56.277 56.048 -0.208 0.000 1.146 289 H CB 0.424 30.116 29.762 -0.115 0.000 1.382 289 H HN 0.340 nan 8.280 nan 0.000 0.577 290 S N 0.766 116.243 115.700 -0.372 0.000 2.374 290 S HA -0.219 4.251 4.470 0.000 0.000 0.227 290 S C 2.388 176.879 174.600 -0.182 0.000 1.037 290 S CA 1.129 59.148 58.200 -0.300 0.000 1.024 290 S CB -0.082 62.907 63.200 -0.352 0.000 0.861 290 S HN 0.543 nan 8.310 nan 0.000 0.456 291 A N 1.110 123.796 122.820 -0.224 0.000 1.970 291 A HA 0.036 4.356 4.320 0.000 0.000 0.216 291 A C 2.126 179.678 177.584 -0.053 0.000 1.170 291 A CA 0.846 52.915 52.037 0.055 0.000 0.645 291 A CB -0.300 18.771 19.000 0.118 0.000 0.816 291 A HN 0.369 nan 8.150 nan 0.000 0.447 292 R N -0.668 119.735 120.500 -0.162 0.000 2.066 292 R HA -0.063 4.277 4.340 0.000 0.000 0.232 292 R C 2.053 178.312 176.300 -0.068 0.000 1.131 292 R CA 1.443 57.469 56.100 -0.123 0.000 0.955 292 R CB -0.509 29.642 30.300 -0.250 0.000 0.851 292 R HN 0.347 nan 8.270 nan 0.000 0.432 293 V N 0.136 119.865 119.914 -0.308 0.000 2.282 293 V HA -0.237 3.883 4.120 0.000 0.000 0.249 293 V C 2.298 178.285 176.094 -0.180 0.000 1.057 293 V CA 2.236 64.218 62.300 -0.531 0.000 1.032 293 V CB -0.901 30.554 31.823 -0.613 0.000 0.645 293 V HN 0.604 nan 8.190 nan 0.000 0.447 294 G N -0.918 107.845 108.800 -0.061 0.000 2.394 294 G HA2 -0.109 3.851 3.960 0.000 0.000 0.215 294 G HA3 -0.109 3.851 3.960 0.000 0.000 0.215 294 G C 1.756 176.688 174.900 0.053 0.000 1.165 294 G CA 0.874 46.006 45.100 0.054 0.000 0.784 294 G HN 0.609 nan 8.290 nan 0.000 0.535 295 A N 1.164 123.935 122.820 -0.082 0.000 1.933 295 A HA 0.299 4.619 4.320 0.000 0.000 0.218 295 A C 2.780 180.304 177.584 -0.101 0.000 1.175 295 A CA 2.117 53.970 52.037 -0.307 0.000 0.628 295 A CB -0.694 17.975 19.000 -0.551 0.000 0.814 295 A HN 0.710 nan 8.150 nan 0.000 0.444 296 A N -0.019 122.801 122.820 -0.000 0.000 1.877 296 A HA -0.177 4.143 4.320 0.000 0.000 0.216 296 A C 2.238 179.822 177.584 -0.001 0.000 1.186 296 A CA 1.617 53.670 52.037 0.026 0.000 0.620 296 A CB -0.476 18.552 19.000 0.047 0.000 0.822 296 A HN 0.539 nan 8.150 nan 0.000 0.443 297 R N -0.454 120.051 120.500 0.009 0.000 2.096 297 R HA -0.108 4.232 4.340 0.000 0.000 0.235 297 R C 1.428 177.742 176.300 0.023 0.000 1.127 297 R CA 1.445 57.555 56.100 0.016 0.000 0.968 297 R CB -0.283 30.031 30.300 0.024 0.000 0.861 297 R HN 0.478 nan 8.270 nan 0.000 0.440 298 D N 0.074 120.495 120.400 0.036 0.000 2.224 298 D HA -0.078 4.562 4.640 0.000 0.000 0.205 298 D C 1.825 178.144 176.300 0.031 0.000 0.965 298 D CA 1.019 55.052 54.000 0.055 0.000 0.852 298 D CB 0.058 40.932 40.800 0.124 0.000 0.947 298 D HN 0.226 nan 8.370 nan 0.000 0.494 299 M N 0.423 120.027 119.600 0.008 0.000 2.132 299 M HA -0.089 4.391 4.480 0.000 0.000 0.263 299 M C 2.282 178.583 176.300 0.003 0.000 1.065 299 M CA 1.130 56.432 55.300 0.003 0.000 1.122 299 M CB -0.064 32.534 32.600 -0.003 0.000 1.365 299 M HN -0.047 nan 8.290 nan 0.000 0.411 300 A N 0.351 123.169 122.820 -0.003 0.000 1.933 300 A HA -0.151 4.169 4.320 0.000 0.000 0.218 300 A C 2.102 179.686 177.584 0.001 0.000 1.175 300 A CA 1.461 53.493 52.037 -0.008 0.000 0.628 300 A CB -0.605 18.385 19.000 -0.017 0.000 0.814 300 A HN 0.421 nan 8.150 nan 0.000 0.444 301 R N -0.598 119.907 120.500 0.010 0.000 2.120 301 R HA -0.050 4.290 4.340 0.000 0.000 0.234 301 R C 1.889 178.198 176.300 0.014 0.000 1.123 301 R CA 1.027 57.135 56.100 0.014 0.000 0.975 301 R CB -0.331 29.982 30.300 0.023 0.000 0.866 301 R HN 0.472 nan 8.270 nan 0.000 0.446 302 A N 0.122 122.951 122.820 0.016 0.000 2.276 302 A HA 0.229 4.549 4.320 0.000 0.000 0.212 302 A C 1.288 178.877 177.584 0.010 0.000 1.230 302 A CA 0.581 52.627 52.037 0.016 0.000 0.844 302 A CB -0.242 18.770 19.000 0.021 0.000 0.860 302 A HN 0.431 nan 8.150 nan 0.000 0.486 303 G N -1.014 107.790 108.800 0.005 0.000 2.166 303 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 303 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 303 G C 0.331 175.231 174.900 -0.000 0.000 0.986 303 G CA 0.350 45.451 45.100 0.001 0.000 0.683 303 G HN 0.747 nan 8.290 nan 0.000 0.527 304 V N 1.597 121.512 119.914 0.001 0.000 2.673 304 V HA 0.381 4.501 4.120 0.000 0.000 0.303 304 V C 1.428 177.519 176.094 -0.005 0.000 1.046 304 V CA 0.430 62.730 62.300 0.001 0.000 1.126 304 V CB 1.283 33.109 31.823 0.004 0.000 0.934 304 V HN 1.024 nan 8.190 nan 0.000 0.487 305 S N 4.643 120.341 115.700 -0.004 0.000 2.564 305 S HA 0.261 4.731 4.470 0.000 0.000 0.278 305 S C 0.924 175.516 174.600 -0.013 0.000 1.333 305 S CA -0.568 57.626 58.200 -0.009 0.000 1.048 305 S CB 0.678 63.876 63.200 -0.005 0.000 0.900 305 S HN 0.420 nan 8.310 nan 0.000 0.505 306 I N 3.159 123.713 120.570 -0.027 0.000 2.151 306 I HA -0.053 4.117 4.170 0.000 0.000 0.243 306 I C -0.824 175.280 176.117 -0.022 0.000 1.080 306 I CA 1.169 62.443 61.300 -0.043 0.000 1.339 306 I CB -1.502 36.460 38.000 -0.064 0.000 1.039 306 I HN 0.549 nan 8.210 nan 0.000 0.409 307 P HA -0.219 nan 4.420 nan 0.000 0.218 307 P C 1.211 178.526 177.300 0.025 0.000 1.146 307 P CA 1.695 64.800 63.100 0.007 0.000 0.820 307 P CB -0.181 31.521 31.700 0.003 0.000 0.778 308 E N -1.038 119.175 120.200 0.023 0.000 2.364 308 E HA 0.023 4.373 4.350 0.000 0.000 0.196 308 E C 1.834 178.469 176.600 0.057 0.000 0.990 308 E CA 0.201 56.621 56.400 0.035 0.000 0.886 308 E CB -0.753 28.960 29.700 0.022 0.000 0.866 308 E HN 0.176 nan 8.360 nan 0.000 0.493 309 I N 1.186 121.785 120.570 0.048 0.000 2.315 309 I HA -0.231 3.939 4.170 0.000 0.000 0.248 309 I C 2.639 178.877 176.117 0.202 0.000 1.117 309 I CA 1.223 62.568 61.300 0.074 0.000 1.404 309 I CB -0.218 37.772 38.000 -0.016 0.000 1.071 309 I HN 0.143 nan 8.210 nan 0.000 0.419 310 M N -0.353 119.343 119.600 0.161 0.000 2.159 310 M HA -0.247 4.233 4.480 0.000 0.000 0.263 310 M C 2.381 178.865 176.300 0.307 0.000 1.063 310 M CA 1.677 57.163 55.300 0.309 0.000 1.110 310 M CB -0.389 32.300 32.600 0.149 0.000 1.374 310 M HN 0.284 nan 8.290 nan 0.000 0.411 311 Q N 0.086 119.981 119.800 0.159 0.000 2.172 311 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 311 Q C 2.015 178.048 176.000 0.055 0.000 0.964 311 Q CA 1.295 57.149 55.803 0.085 0.000 0.855 311 Q CB 0.057 28.824 28.738 0.049 0.000 0.918 311 Q HN 0.542 nan 8.270 nan 0.000 0.444 312 A N -0.085 122.791 122.820 0.093 0.000 1.933 312 A HA -0.073 4.247 4.320 0.000 0.000 0.218 312 A C 1.947 179.495 177.584 -0.060 0.000 1.175 312 A CA 1.620 53.680 52.037 0.038 0.000 0.628 312 A CB -0.534 18.509 19.000 0.072 0.000 0.814 312 A HN 0.495 nan 8.150 nan 0.000 0.444 313 G N -2.615 106.114 108.800 -0.118 0.000 3.159 313 G HA2 0.402 4.362 3.960 0.000 0.000 0.232 313 G HA3 0.402 4.362 3.960 0.000 0.000 0.232 313 G C 1.000 175.460 174.900 -0.733 0.000 1.116 313 G CA 0.473 45.158 45.100 -0.691 0.000 0.767 313 G HN 1.586 nan 8.290 nan 0.000 0.547 314 G N -0.583 108.026 108.800 -0.318 0.000 2.176 314 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 314 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 314 G C 0.360 175.154 174.900 -0.178 0.000 1.024 314 G CA -0.173 44.797 45.100 -0.215 0.000 0.755 314 G HN 0.259 nan 8.290 nan 0.000 0.507 315 W N -0.041 121.250 121.300 -0.016 0.000 2.170 315 W HA 0.432 5.092 4.660 0.000 0.000 0.336 315 W C 1.512 178.019 176.519 -0.020 0.000 1.283 315 W CA 0.692 58.026 57.345 -0.017 0.000 1.224 315 W CB 0.762 30.205 29.460 -0.029 0.000 1.132 315 W HN 0.377 nan 8.180 nan 0.000 0.571 316 T N -1.858 112.825 114.554 0.215 0.000 2.989 316 T HA 0.020 4.370 4.350 0.000 0.000 0.250 316 T C 0.163 174.914 174.700 0.085 0.000 0.981 316 T CA -0.097 62.071 62.100 0.113 0.000 0.980 316 T CB 0.206 69.114 68.868 0.066 0.000 1.133 316 T HN 0.200 nan 8.240 nan 0.000 0.489 317 N N 0.766 119.522 118.700 0.093 0.000 2.438 317 N HA 0.398 5.138 4.740 0.000 0.000 0.282 317 N C 0.682 176.178 175.510 -0.023 0.000 1.037 317 N CA -0.372 52.696 53.050 0.031 0.000 0.942 317 N CB 1.949 40.450 38.487 0.023 0.000 1.136 317 N HN -0.033 nan 8.380 nan 0.000 0.481 318 V N 3.828 123.703 119.914 -0.065 0.000 2.951 318 V HA -0.027 4.093 4.120 0.000 0.000 0.255 318 V C 1.418 177.395 176.094 -0.194 0.000 1.088 318 V CA 1.193 63.412 62.300 -0.134 0.000 1.109 318 V CB -0.668 31.097 31.823 -0.097 0.000 0.724 318 V HN 0.710 nan 8.190 nan 0.000 0.471 319 N N 0.120 118.731 118.700 -0.148 0.000 2.348 319 N HA -0.155 4.585 4.740 0.000 0.000 0.185 319 N C 1.514 176.877 175.510 -0.244 0.000 1.019 319 N CA 1.615 54.570 53.050 -0.158 0.000 0.880 319 N CB 0.026 38.452 38.487 -0.101 0.000 0.965 319 N HN 0.429 nan 8.380 nan 0.000 0.437 320 I N 0.189 120.566 120.570 -0.321 0.000 2.296 320 I HA -0.145 4.026 4.170 0.000 0.000 0.242 320 I C 2.276 177.813 176.117 -0.966 0.000 1.087 320 I CA 0.497 61.479 61.300 -0.530 0.000 1.393 320 I CB -0.356 37.454 38.000 -0.315 0.000 1.093 320 I HN -0.173 nan 8.210 nan 0.000 0.421 321 V N 0.450 119.796 119.914 -0.947 0.000 2.255 321 V HA -0.307 3.814 4.120 0.000 0.000 0.247 321 V C 2.537 178.310 176.094 -0.536 0.000 1.051 321 V CA 1.596 63.323 62.300 -0.955 0.000 1.018 321 V CB -0.640 30.681 31.823 -0.837 0.000 0.641 321 V HN 0.359 nan 8.190 nan 0.000 0.445 322 M N 0.144 119.517 119.600 -0.379 0.000 2.346 322 M HA -0.139 4.341 4.480 0.000 0.000 0.263 322 M C 1.971 178.155 176.300 -0.193 0.000 1.064 322 M CA 1.320 56.483 55.300 -0.228 0.000 1.083 322 M CB -1.631 30.866 32.600 -0.171 0.000 1.399 322 M HN 0.421 nan 8.290 nan 0.000 0.435 323 N N -0.211 118.327 118.700 -0.270 0.000 2.354 323 N HA -0.107 4.633 4.740 0.000 0.000 0.179 323 N C 1.414 176.899 175.510 -0.042 0.000 1.021 323 N CA 0.934 53.878 53.050 -0.176 0.000 0.887 323 N CB 0.088 38.449 38.487 -0.210 0.000 0.974 323 N HN 0.270 nan 8.380 nan 0.000 0.437 324 Y N 0.965 121.178 120.300 -0.145 0.000 2.286 324 Y HA 0.085 4.635 4.550 0.000 0.000 0.293 324 Y C 2.033 177.873 175.900 -0.100 0.000 1.124 324 Y CA 0.375 58.401 58.100 -0.123 0.000 1.178 324 Y CB -0.459 37.905 38.460 -0.160 0.000 1.010 324 Y HN 0.106 nan 8.280 nan 0.000 0.536 325 I N -0.822 119.769 120.570 0.034 0.000 3.904 325 I HA 0.211 4.381 4.170 0.000 0.000 0.333 325 I C 2.031 178.137 176.117 -0.019 0.000 1.361 325 I CA 0.012 61.310 61.300 -0.003 0.000 1.116 325 I CB -0.151 37.826 38.000 -0.038 0.000 1.028 325 I HN -0.051 nan 8.210 nan 0.000 0.398 326 R N 2.683 123.170 120.500 -0.022 0.000 2.120 326 R HA -0.160 4.180 4.340 0.000 0.000 0.234 326 R C 0.855 177.145 176.300 -0.016 0.000 1.123 326 R CA 2.043 58.126 56.100 -0.028 0.000 0.975 326 R CB -0.802 29.478 30.300 -0.033 0.000 0.866 326 R HN 0.575 nan 8.270 nan 0.000 0.446 327 N N 0.655 119.352 118.700 -0.005 0.000 2.295 327 N HA 0.073 4.813 4.740 0.000 0.000 0.221 327 N C -0.753 174.757 175.510 0.001 0.000 1.129 327 N CA -0.211 52.838 53.050 -0.002 0.000 0.836 327 N CB 0.226 38.715 38.487 0.003 0.000 1.040 327 N HN 0.073 nan 8.380 nan 0.000 0.494 328 L N 0.939 122.161 121.223 -0.002 0.000 2.325 328 L HA 0.299 4.639 4.340 0.000 0.000 0.279 328 L C 1.177 178.045 176.870 -0.003 0.000 1.054 328 L CA -0.129 54.711 54.840 0.000 0.000 0.804 328 L CB 1.144 43.203 42.059 -0.000 0.000 1.200 328 L HN 0.023 nan 8.230 nan 0.000 0.436 329 D N 0.361 120.761 120.400 0.000 0.000 2.221 329 D HA -0.168 4.472 4.640 0.000 0.000 0.204 329 D C 1.710 178.008 176.300 -0.004 0.000 0.982 329 D CA 1.649 55.648 54.000 -0.001 0.000 0.857 329 D CB 0.355 41.156 40.800 0.002 0.000 0.934 329 D HN 0.707 nan 8.370 nan 0.000 0.475 330 S N 0.291 115.988 115.700 -0.004 0.000 2.481 330 S HA -0.083 4.387 4.470 0.000 0.000 0.231 330 S C 1.390 175.983 174.600 -0.012 0.000 0.996 330 S CA 0.638 58.834 58.200 -0.007 0.000 0.942 330 S CB 0.151 63.347 63.200 -0.006 0.000 0.768 330 S HN 0.072 nan 8.310 nan 0.000 0.520 331 E N 1.587 121.779 120.200 -0.014 0.000 2.501 331 E HA 0.103 4.454 4.350 0.000 0.000 0.201 331 E C 1.555 178.143 176.600 -0.019 0.000 1.016 331 E CA 0.704 57.092 56.400 -0.021 0.000 0.920 331 E CB -0.037 29.647 29.700 -0.027 0.000 1.023 331 E HN 0.845 nan 8.360 nan 0.000 0.474 332 T N -1.578 112.967 114.554 -0.014 0.000 2.929 332 T HA 0.115 4.465 4.350 0.000 0.000 0.271 332 T C 1.191 175.883 174.700 -0.014 0.000 1.085 332 T CA 0.701 62.793 62.100 -0.012 0.000 1.125 332 T CB -0.014 68.849 68.868 -0.009 0.000 0.874 332 T HN 0.275 nan 8.240 nan 0.000 0.494 333 G N 0.156 108.947 108.800 -0.015 0.000 2.566 333 G HA2 0.256 4.216 3.960 0.000 0.000 0.599 333 G HA3 0.256 4.216 3.960 0.000 0.000 0.599 333 G C 0.608 175.501 174.900 -0.012 0.000 1.292 333 G CA -0.285 44.806 45.100 -0.015 0.000 0.922 333 G HN 0.835 nan 8.290 nan 0.000 0.514 334 A N -1.030 121.783 122.820 -0.012 0.000 2.016 334 A HA 0.265 4.585 4.320 0.000 0.000 0.217 334 A C 2.516 180.094 177.584 -0.009 0.000 1.162 334 A CA 2.483 54.514 52.037 -0.010 0.000 0.662 334 A CB -0.329 18.665 19.000 -0.010 0.000 0.812 334 A HN 0.718 nan 8.150 nan 0.000 0.450 335 M N -0.305 119.290 119.600 -0.009 0.000 2.132 335 M HA -0.072 4.408 4.480 0.000 0.000 0.263 335 M C 2.152 178.448 176.300 -0.007 0.000 1.065 335 M CA 1.194 56.489 55.300 -0.008 0.000 1.122 335 M CB -1.265 31.330 32.600 -0.008 0.000 1.365 335 M HN 0.227 nan 8.290 nan 0.000 0.411 336 V N -0.036 119.873 119.914 -0.007 0.000 2.407 336 V HA -0.249 3.871 4.120 0.000 0.000 0.248 336 V C 2.530 178.621 176.094 -0.005 0.000 1.055 336 V CA 1.536 63.833 62.300 -0.006 0.000 1.049 336 V CB -0.639 31.180 31.823 -0.006 0.000 0.662 336 V HN 0.434 nan 8.190 nan 0.000 0.455 337 R N -0.851 119.646 120.500 -0.006 0.000 2.075 337 R HA -0.099 4.241 4.340 0.000 0.000 0.232 337 R C 2.218 178.516 176.300 -0.005 0.000 1.126 337 R CA 1.154 57.251 56.100 -0.005 0.000 0.963 337 R CB -0.435 29.862 30.300 -0.006 0.000 0.858 337 R HN 0.308 nan 8.270 nan 0.000 0.435 338 L N 0.739 121.959 121.223 -0.005 0.000 2.046 338 L HA -0.130 4.210 4.340 0.000 0.000 0.208 338 L C 2.189 179.056 176.870 -0.004 0.000 1.077 338 L CA 1.555 56.392 54.840 -0.005 0.000 0.747 338 L CB -0.551 41.505 42.059 -0.005 0.000 0.896 338 L HN 0.142 nan 8.230 nan 0.000 0.432 339 L N -1.237 119.984 121.223 -0.004 0.000 2.156 339 L HA -0.161 4.179 4.340 0.000 0.000 0.208 339 L C 2.142 179.010 176.870 -0.003 0.000 1.095 339 L CA 0.969 55.807 54.840 -0.004 0.000 0.770 339 L CB -0.302 41.755 42.059 -0.004 0.000 0.914 339 L HN 0.314 nan 8.230 nan 0.000 0.439 340 E N -1.042 119.157 120.200 -0.003 0.000 2.442 340 E HA -0.048 4.302 4.350 0.000 0.000 0.195 340 E C 0.095 176.694 176.600 -0.002 0.000 1.030 340 E CA 0.011 56.410 56.400 -0.002 0.000 0.869 340 E CB 0.339 30.037 29.700 -0.002 0.000 0.857 340 E HN 0.315 nan 8.360 nan 0.000 0.505 341 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 -0.002 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