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 3c29_1_G 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 0.000 174.614 174.600 0.023 0.000 1.055 20 S CA 0.000 58.206 58.200 0.011 0.000 1.107 20 S CB 0.000 63.204 63.200 0.006 0.000 0.593 21 D N 1.726 122.137 120.400 0.019 0.000 2.144 21 D HA 0.009 4.649 4.640 -0.000 0.000 0.200 21 D C 1.664 177.980 176.300 0.027 0.000 0.978 21 D CA 1.040 55.053 54.000 0.022 0.000 0.833 21 D CB -0.112 40.698 40.800 0.017 0.000 0.961 21 D HN 0.614 nan 8.370 nan 0.000 0.470 22 E N 0.283 120.497 120.200 0.024 0.000 2.058 22 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 22 E C 2.367 178.991 176.600 0.041 0.000 0.997 22 E CA 1.238 57.655 56.400 0.028 0.000 0.801 22 E CB 0.111 29.823 29.700 0.020 0.000 0.746 22 E HN 0.218 nan 8.360 nan 0.000 0.450 23 V N -0.618 119.322 119.914 0.044 0.000 2.358 23 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 23 V C 2.292 178.435 176.094 0.083 0.000 1.047 23 V CA 1.853 64.197 62.300 0.073 0.000 1.035 23 V CB -0.543 31.337 31.823 0.094 0.000 0.658 23 V HN 0.107 nan 8.190 nan 0.000 0.452 24 R N 0.290 120.829 120.500 0.065 0.000 2.096 24 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 24 R C 2.612 178.945 176.300 0.055 0.000 1.139 24 R CA 2.085 58.217 56.100 0.053 0.000 0.952 24 R CB -0.392 29.931 30.300 0.039 0.000 0.854 24 R HN 0.546 nan 8.270 nan 0.000 0.436 25 K N 0.424 120.855 120.400 0.052 0.000 2.026 25 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 25 K C 1.607 178.251 176.600 0.073 0.000 1.048 25 K CA 1.568 57.888 56.287 0.056 0.000 0.929 25 K CB -0.268 32.259 32.500 0.046 0.000 0.713 25 K HN 0.211 nan 8.250 nan 0.000 0.439 26 N N 1.280 120.025 118.700 0.076 0.000 2.104 26 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 26 N C 2.003 177.584 175.510 0.118 0.000 1.024 26 N CA 1.142 54.247 53.050 0.092 0.000 0.853 26 N CB -0.295 38.244 38.487 0.086 0.000 1.008 26 N HN 0.225 nan 8.380 nan 0.000 0.424 27 L N 0.157 121.448 121.223 0.113 0.000 2.156 27 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 27 L C 2.343 179.310 176.870 0.162 0.000 1.095 27 L CA 0.617 55.537 54.840 0.134 0.000 0.770 27 L CB -0.280 41.830 42.059 0.085 0.000 0.914 27 L HN 0.102 nan 8.230 nan 0.000 0.439 28 M N -0.355 119.321 119.600 0.126 0.000 2.159 28 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 28 M C 1.714 178.124 176.300 0.185 0.000 1.063 28 M CA 1.515 56.902 55.300 0.145 0.000 1.110 28 M CB -0.377 32.278 32.600 0.091 0.000 1.374 28 M HN 0.169 nan 8.290 nan 0.000 0.411 29 D N 0.097 120.586 120.400 0.149 0.000 2.123 29 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 29 D C 1.977 178.384 176.300 0.178 0.000 0.992 29 D CA 1.273 55.355 54.000 0.137 0.000 0.833 29 D CB -0.173 40.693 40.800 0.110 0.000 0.954 29 D HN 0.322 nan 8.370 nan 0.000 0.455 30 M N -0.596 119.148 119.600 0.240 0.000 2.132 30 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 30 M C 2.202 178.724 176.300 0.370 0.000 1.065 30 M CA 0.837 56.351 55.300 0.357 0.000 1.122 30 M CB -0.657 32.193 32.600 0.416 0.000 1.365 30 M HN 0.031 nan 8.290 nan 0.000 0.411 31 F N 1.037 121.077 119.950 0.151 0.000 2.084 31 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 31 F C 2.717 178.528 175.800 0.018 0.000 1.111 31 F CA 1.785 59.799 58.000 0.024 0.000 1.224 31 F CB -0.369 38.619 39.000 -0.020 0.000 0.991 31 F HN 0.022 nan 8.300 nan 0.000 0.471 32 R N 0.234 120.784 120.500 0.084 0.000 2.096 32 R HA -0.190 4.149 4.340 -0.000 0.000 0.240 32 R C 0.354 176.587 176.300 -0.112 0.000 1.139 32 R CA 2.119 58.204 56.100 -0.024 0.000 0.952 32 R CB -0.509 29.838 30.300 0.077 0.000 0.854 32 R HN 0.225 nan 8.270 nan 0.000 0.436 33 D N 0.113 120.497 120.400 -0.027 0.000 2.895 33 D HA 0.028 4.668 4.640 -0.000 0.000 0.258 33 D C 0.850 177.167 176.300 0.029 0.000 1.311 33 D CA -0.062 53.922 54.000 -0.025 0.000 0.843 33 D CB 0.413 41.208 40.800 -0.007 0.000 1.055 33 D HN 0.412 nan 8.370 nan 0.000 0.486 34 R N -0.030 120.457 120.500 -0.022 0.000 2.152 34 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 34 R C 1.155 177.632 176.300 0.294 0.000 1.117 34 R CA 0.846 57.057 56.100 0.186 0.000 0.981 34 R CB -0.331 29.745 30.300 -0.374 0.000 0.870 34 R HN 0.155 nan 8.270 nan 0.000 0.451 35 Q N 0.601 120.433 119.800 0.054 0.000 2.541 35 Q HA 0.052 4.392 4.340 -0.000 0.000 0.215 35 Q C 1.880 177.874 176.000 -0.009 0.000 0.977 35 Q CA 0.697 56.527 55.803 0.045 0.000 0.934 35 Q CB 0.128 28.852 28.738 -0.023 0.000 0.988 35 Q HN 0.545 nan 8.270 nan 0.000 0.521 36 A N 0.205 122.961 122.820 -0.107 0.000 2.070 36 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 36 A C 0.366 177.583 177.584 -0.610 0.000 1.159 36 A CA 0.946 52.730 52.037 -0.421 0.000 0.656 36 A CB 0.041 18.631 19.000 -0.684 0.000 0.800 36 A HN 0.241 nan 8.150 nan 0.000 0.453 37 F N -1.672 118.350 119.950 0.120 0.000 2.561 37 F HA 0.489 5.016 4.527 0.000 0.000 0.321 37 F C 0.800 176.660 175.800 0.100 0.000 1.065 37 F CA -0.802 57.198 58.000 0.000 0.000 0.934 37 F CB 1.545 40.347 39.000 -0.330 0.000 1.215 37 F HN -0.096 nan 8.300 nan 0.000 0.471 38 S N 1.030 116.871 115.700 0.234 0.000 2.563 38 S HA -0.018 4.452 4.470 -0.000 0.000 0.284 38 S C 1.228 175.981 174.600 0.256 0.000 1.331 38 S CA -0.416 57.893 58.200 0.180 0.000 1.047 38 S CB 0.610 63.900 63.200 0.151 0.000 0.859 38 S HN 0.653 nan 8.310 nan 0.000 0.514 39 E N 2.875 123.169 120.200 0.157 0.000 2.153 39 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 39 E C 1.649 178.325 176.600 0.127 0.000 0.988 39 E CA 1.627 58.123 56.400 0.160 0.000 0.811 39 E CB -0.507 29.177 29.700 -0.027 0.000 0.746 39 E HN 0.858 nan 8.360 nan 0.000 0.466 40 H N -0.401 118.752 119.070 0.139 0.000 2.387 40 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 40 H C 2.094 177.455 175.328 0.056 0.000 1.090 40 H CA 1.630 57.730 56.048 0.086 0.000 1.332 40 H CB 0.121 29.917 29.762 0.057 0.000 1.386 40 H HN 0.069 nan 8.280 nan 0.000 0.516 41 T N -0.303 114.335 114.554 0.140 0.000 2.737 41 T HA -0.189 4.161 4.350 -0.000 0.000 0.265 41 T C 1.491 176.130 174.700 -0.101 0.000 1.038 41 T CA 1.284 63.354 62.100 -0.050 0.000 1.144 41 T CB -0.408 68.361 68.868 -0.166 0.000 0.866 41 T HN 0.461 nan 8.240 nan 0.000 0.434 42 W N 1.660 122.980 121.300 0.033 0.000 2.355 42 W HA -0.025 4.635 4.660 -0.000 0.000 0.309 42 W C 2.525 179.056 176.519 0.020 0.000 1.206 42 W CA 0.635 57.992 57.345 0.020 0.000 1.284 42 W CB -0.153 29.333 29.460 0.044 0.000 1.145 42 W HN 0.178 nan 8.180 nan 0.000 0.502 43 K N -0.774 119.791 120.400 0.275 0.000 2.074 43 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 43 K C 2.016 178.680 176.600 0.107 0.000 1.048 43 K CA 1.683 58.074 56.287 0.173 0.000 0.926 43 K CB -0.424 32.175 32.500 0.164 0.000 0.713 43 K HN 0.045 nan 8.250 nan 0.000 0.444 44 M N 0.627 120.269 119.600 0.070 0.000 2.132 44 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 44 M C 2.161 178.443 176.300 -0.030 0.000 1.065 44 M CA 1.221 56.522 55.300 0.001 0.000 1.122 44 M CB -0.933 31.652 32.600 -0.025 0.000 1.365 44 M HN 0.223 nan 8.290 nan 0.000 0.411 45 L N 0.218 121.423 121.223 -0.030 0.000 2.013 45 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 45 L C 2.200 179.098 176.870 0.047 0.000 1.073 45 L CA 1.836 56.657 54.840 -0.032 0.000 0.753 45 L CB -0.601 41.408 42.059 -0.083 0.000 0.890 45 L HN 0.281 nan 8.230 nan 0.000 0.432 46 L N -0.805 120.480 121.223 0.103 0.000 2.056 46 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 46 L C 2.826 179.731 176.870 0.059 0.000 1.078 46 L CA 1.381 56.282 54.840 0.102 0.000 0.749 46 L CB -0.579 41.555 42.059 0.125 0.000 0.901 46 L HN 0.293 nan 8.230 nan 0.000 0.433 47 S N -0.419 115.308 115.700 0.044 0.000 2.356 47 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 47 S C 1.970 176.584 174.600 0.023 0.000 1.032 47 S CA 1.352 59.572 58.200 0.034 0.000 1.005 47 S CB -0.121 63.093 63.200 0.023 0.000 0.867 47 S HN 0.177 nan 8.310 nan 0.000 0.449 48 V N 1.064 120.949 119.914 -0.049 0.000 2.343 48 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 48 V C 2.656 178.826 176.094 0.126 0.000 1.051 48 V CA 1.836 64.088 62.300 -0.081 0.000 1.036 48 V CB -1.022 30.659 31.823 -0.238 0.000 0.654 48 V HN 0.663 nan 8.190 nan 0.000 0.451 49 C N -0.295 119.078 119.300 0.121 0.000 2.425 49 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 49 C C 2.891 177.912 174.990 0.052 0.000 1.280 49 C CA 0.858 59.983 59.018 0.180 0.000 1.744 49 C CB -1.212 26.620 27.740 0.153 0.000 1.989 49 C HN 0.501 nan 8.230 nan 0.000 0.491 50 R N 0.537 121.050 120.500 0.023 0.000 2.073 50 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 50 R C 2.549 178.892 176.300 0.072 0.000 1.134 50 R CA 1.737 57.829 56.100 -0.013 0.000 0.952 50 R CB -0.676 29.630 30.300 0.010 0.000 0.850 50 R HN 0.545 nan 8.270 nan 0.000 0.433 51 S N 0.593 116.412 115.700 0.198 0.000 2.359 51 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 51 S C 1.653 176.509 174.600 0.427 0.000 1.035 51 S CA 1.264 59.682 58.200 0.362 0.000 1.018 51 S CB -0.334 63.180 63.200 0.523 0.000 0.876 51 S HN 0.626 nan 8.310 nan 0.000 0.448 52 W N 1.905 123.269 121.300 0.107 0.000 2.379 52 W HA -0.047 4.613 4.660 -0.000 0.000 0.307 52 W C 2.240 178.773 176.519 0.024 0.000 1.200 52 W CA 1.179 58.414 57.345 -0.183 0.000 1.297 52 W CB -0.820 28.478 29.460 -0.269 0.000 1.140 52 W HN 0.448 nan 8.180 nan 0.000 0.507 53 A N 1.488 124.161 122.820 -0.245 0.000 1.902 53 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 53 A C 2.213 179.609 177.584 -0.313 0.000 1.181 53 A CA 2.717 54.449 52.037 -0.508 0.000 0.623 53 A CB -1.348 17.142 19.000 -0.850 0.000 0.818 53 A HN 0.376 nan 8.150 nan 0.000 0.443 54 A N -1.475 121.259 122.820 -0.143 0.000 1.877 54 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 54 A C 2.030 179.588 177.584 -0.044 0.000 1.186 54 A CA 1.579 53.573 52.037 -0.072 0.000 0.620 54 A CB -0.997 18.012 19.000 0.015 0.000 0.822 54 A HN 0.878 nan 8.150 nan 0.000 0.443 55 W N 0.011 121.225 121.300 -0.144 0.000 2.363 55 W HA -0.231 4.429 4.660 -0.000 0.000 0.296 55 W C 2.237 178.594 176.519 -0.269 0.000 1.212 55 W CA 1.839 59.081 57.345 -0.172 0.000 1.260 55 W CB -0.457 29.013 29.460 0.017 0.000 1.131 55 W HN 0.358 nan 8.180 nan 0.000 0.530 56 C N 0.892 120.045 119.300 -0.243 0.000 2.446 56 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 56 C C 2.853 177.622 174.990 -0.369 0.000 1.275 56 C CA 1.486 60.245 59.018 -0.431 0.000 1.727 56 C CB -1.218 26.232 27.740 -0.484 0.000 2.010 56 C HN 0.366 nan 8.230 nan 0.000 0.486 57 K N 0.891 121.124 120.400 -0.278 0.000 2.057 57 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 57 K C 2.004 178.459 176.600 -0.241 0.000 1.049 57 K CA 1.538 57.699 56.287 -0.210 0.000 0.931 57 K CB -0.625 31.774 32.500 -0.169 0.000 0.714 57 K HN 0.395 nan 8.250 nan 0.000 0.440 58 L N 2.186 123.232 121.223 -0.295 0.000 2.079 58 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 58 L C 1.304 177.936 176.870 -0.397 0.000 1.081 58 L CA 1.789 56.439 54.840 -0.315 0.000 0.752 58 L CB -0.406 41.458 42.059 -0.324 0.000 0.896 58 L HN 0.242 nan 8.230 nan 0.000 0.433 59 N N 0.097 118.439 118.700 -0.596 0.000 2.235 59 N HA -0.036 4.704 4.740 -0.000 0.000 0.209 59 N C -0.008 175.275 175.510 -0.378 0.000 1.122 59 N CA 0.439 53.134 53.050 -0.592 0.000 0.845 59 N CB -0.063 37.788 38.487 -1.059 0.000 1.004 59 N HN 0.346 nan 8.380 nan 0.000 0.499 60 N N 1.812 120.343 118.700 -0.282 0.000 2.738 60 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 60 N C -1.222 174.204 175.510 -0.139 0.000 1.047 60 N CA 0.661 53.610 53.050 -0.168 0.000 0.707 60 N CB -0.536 37.878 38.487 -0.122 0.000 0.937 60 N HN 0.215 nan 8.380 nan 0.000 0.545 61 R N 0.366 120.765 120.500 -0.167 0.000 2.778 61 R HA 0.408 4.748 4.340 -0.000 0.000 0.277 61 R C 0.090 176.382 176.300 -0.014 0.000 0.977 61 R CA -0.852 55.206 56.100 -0.071 0.000 0.950 61 R CB 0.767 31.035 30.300 -0.054 0.000 1.165 61 R HN 0.269 nan 8.270 nan 0.000 0.474 62 K N 2.119 122.558 120.400 0.064 0.000 2.234 62 K HA 0.126 4.446 4.320 -0.000 0.000 0.282 62 K C 0.824 177.550 176.600 0.210 0.000 1.039 62 K CA -0.426 55.932 56.287 0.118 0.000 0.928 62 K CB 0.656 33.204 32.500 0.081 0.000 1.039 62 K HN 0.694 nan 8.250 nan 0.000 0.470 63 W N 5.494 126.841 121.300 0.077 0.000 3.003 63 W HA 0.128 4.788 4.660 -0.000 0.000 0.257 63 W C -0.920 176.009 176.519 0.683 0.000 1.308 63 W CA -0.215 57.245 57.345 0.191 0.000 1.529 63 W CB 0.008 29.403 29.460 -0.108 0.000 1.115 63 W HN 0.373 nan 8.180 nan 0.000 0.659 64 F N 2.941 122.639 119.950 -0.420 0.000 2.651 64 F HA 0.422 4.949 4.527 -0.000 0.000 0.329 64 F C -2.485 173.140 175.800 -0.291 0.000 1.186 64 F CA -1.969 55.712 58.000 -0.531 0.000 1.046 64 F CB 1.023 39.242 39.000 -1.302 0.000 1.296 64 F HN -0.377 nan 8.300 nan 0.000 0.497 65 P HA 0.278 nan 4.420 nan 0.000 0.269 65 P C -1.067 176.264 177.300 0.050 0.000 1.209 65 P CA -0.294 62.488 63.100 -0.531 0.000 0.776 65 P CB 0.818 32.298 31.700 -0.366 0.000 0.876 66 A N 2.471 125.515 122.820 0.373 0.000 2.409 66 A HA 0.247 4.567 4.320 -0.000 0.000 0.267 66 A C 0.226 177.878 177.584 0.113 0.000 1.127 66 A CA -0.291 51.938 52.037 0.321 0.000 0.795 66 A CB -0.162 18.838 19.000 -0.001 0.000 1.061 66 A HN 0.406 nan 8.150 nan 0.000 0.502 67 E N 3.399 123.718 120.200 0.199 0.000 2.249 67 E HA 0.245 4.595 4.350 -0.000 0.000 0.280 67 E C -1.787 174.875 176.600 0.104 0.000 1.016 67 E CA -2.356 54.111 56.400 0.112 0.000 0.830 67 E CB 0.631 30.402 29.700 0.120 0.000 1.081 67 E HN 0.324 nan 8.360 nan 0.000 0.395 68 P HA -0.240 nan 4.420 nan 0.000 0.217 68 P C 1.192 178.534 177.300 0.070 0.000 1.158 68 P CA 1.515 64.627 63.100 0.019 0.000 0.887 68 P CB 0.453 32.158 31.700 0.007 0.000 0.792 69 E N -0.669 119.591 120.200 0.100 0.000 2.077 69 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 69 E C 1.635 178.361 176.600 0.210 0.000 0.989 69 E CA 1.435 57.912 56.400 0.128 0.000 0.800 69 E CB -0.750 29.018 29.700 0.114 0.000 0.746 69 E HN 0.205 nan 8.360 nan 0.000 0.452 70 D N -0.673 119.899 120.400 0.287 0.000 2.123 70 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 70 D C 2.037 178.635 176.300 0.496 0.000 0.976 70 D CA 0.993 55.286 54.000 0.489 0.000 0.831 70 D CB -0.309 40.832 40.800 0.569 0.000 0.974 70 D HN 0.104 nan 8.370 nan 0.000 0.469 71 V N 1.354 121.465 119.914 0.328 0.000 2.332 71 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 71 V C 2.604 178.762 176.094 0.107 0.000 1.055 71 V CA 1.696 64.057 62.300 0.101 0.000 1.038 71 V CB -0.514 31.223 31.823 -0.144 0.000 0.651 71 V HN 0.143 nan 8.190 nan 0.000 0.450 72 R N 0.136 120.692 120.500 0.094 0.000 2.083 72 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 72 R C 2.060 178.406 176.300 0.076 0.000 1.137 72 R CA 2.241 58.380 56.100 0.065 0.000 0.951 72 R CB -0.428 29.910 30.300 0.063 0.000 0.851 72 R HN 0.485 nan 8.270 nan 0.000 0.434 73 D N -0.442 120.049 120.400 0.151 0.000 2.117 73 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 73 D C 1.612 177.920 176.300 0.014 0.000 0.987 73 D CA 1.184 55.304 54.000 0.199 0.000 0.829 73 D CB -0.464 40.616 40.800 0.466 0.000 0.961 73 D HN 0.303 nan 8.370 nan 0.000 0.460 74 Y N 1.455 121.449 120.300 -0.509 0.000 2.165 74 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 74 Y C 2.162 177.898 175.900 -0.273 0.000 1.155 74 Y CA 1.318 58.910 58.100 -0.847 0.000 1.164 74 Y CB -0.445 37.611 38.460 -0.672 0.000 0.978 74 Y HN -0.074 nan 8.280 nan 0.000 0.513 75 L N -0.621 120.481 121.223 -0.201 0.000 2.083 75 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 75 L C 2.466 179.202 176.870 -0.224 0.000 1.083 75 L CA 1.174 55.861 54.840 -0.255 0.000 0.752 75 L CB -0.696 41.297 42.059 -0.110 0.000 0.899 75 L HN 0.271 nan 8.230 nan 0.000 0.433 76 L N -1.275 119.883 121.223 -0.107 0.000 2.083 76 L HA -0.262 4.078 4.340 -0.000 0.000 0.209 76 L C 2.688 179.531 176.870 -0.044 0.000 1.083 76 L CA 1.229 56.039 54.840 -0.050 0.000 0.752 76 L CB -0.646 41.429 42.059 0.026 0.000 0.899 76 L HN 0.268 nan 8.230 nan 0.000 0.433 77 Y N 0.829 121.024 120.300 -0.176 0.000 2.145 77 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 77 Y C 2.256 178.014 175.900 -0.237 0.000 1.145 77 Y CA 1.434 59.441 58.100 -0.155 0.000 1.148 77 Y CB -0.473 37.887 38.460 -0.166 0.000 0.981 77 Y HN -0.020 nan 8.280 nan 0.000 0.507 78 L N 0.465 121.187 121.223 -0.835 0.000 2.042 78 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 78 L C 2.781 179.351 176.870 -0.500 0.000 1.076 78 L CA 2.051 56.375 54.840 -0.860 0.000 0.749 78 L CB -0.846 40.727 42.059 -0.810 0.000 0.893 78 L HN 0.373 nan 8.230 nan 0.000 0.432 79 Q N 0.268 119.867 119.800 -0.335 0.000 2.061 79 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 79 Q C 2.265 178.162 176.000 -0.171 0.000 0.984 79 Q CA 1.987 57.665 55.803 -0.209 0.000 0.846 79 Q CB -0.082 28.573 28.738 -0.139 0.000 0.902 79 Q HN 0.523 nan 8.270 nan 0.000 0.421 80 A N 0.889 123.620 122.820 -0.148 0.000 2.015 80 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 80 A C 2.044 179.567 177.584 -0.101 0.000 1.163 80 A CA 1.325 53.315 52.037 -0.079 0.000 0.646 80 A CB -0.534 18.466 19.000 0.001 0.000 0.806 80 A HN 0.420 nan 8.150 nan 0.000 0.448 81 R N -0.870 119.503 120.500 -0.212 0.000 2.189 81 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 81 R C 1.254 177.464 176.300 -0.151 0.000 1.092 81 R CA 1.159 57.136 56.100 -0.205 0.000 0.989 81 R CB -0.265 29.797 30.300 -0.397 0.000 0.876 81 R HN 0.765 nan 8.270 nan 0.000 0.457 82 G N -0.208 108.499 108.800 -0.155 0.000 2.144 82 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 82 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 82 G C -0.102 174.720 174.900 -0.130 0.000 0.988 82 G CA -0.034 44.997 45.100 -0.116 0.000 0.659 82 G HN 0.173 nan 8.290 nan 0.000 0.522 83 L N 0.875 121.988 121.223 -0.183 0.000 2.439 83 L HA 0.559 4.899 4.340 -0.000 0.000 0.269 83 L C 1.443 178.231 176.870 -0.136 0.000 1.179 83 L CA -0.076 54.660 54.840 -0.174 0.000 0.828 83 L CB 0.683 42.586 42.059 -0.260 0.000 1.106 83 L HN 0.382 nan 8.230 nan 0.000 0.467 84 A N 2.668 125.429 122.820 -0.099 0.000 2.466 84 A HA 0.187 4.507 4.320 -0.000 0.000 0.238 84 A C 1.266 178.803 177.584 -0.078 0.000 1.074 84 A CA -0.431 51.563 52.037 -0.072 0.000 0.774 84 A CB 0.479 19.452 19.000 -0.046 0.000 1.015 84 A HN 0.614 nan 8.150 nan 0.000 0.498 85 V N 2.124 122.001 119.914 -0.062 0.000 2.282 85 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 85 V C 2.549 178.617 176.094 -0.044 0.000 1.057 85 V CA 2.477 64.743 62.300 -0.057 0.000 1.032 85 V CB -0.777 31.019 31.823 -0.044 0.000 0.645 85 V HN 0.961 nan 8.190 nan 0.000 0.447 86 K N -0.537 119.846 120.400 -0.029 0.000 2.152 86 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 86 K C 2.201 178.799 176.600 -0.002 0.000 1.048 86 K CA 1.875 58.154 56.287 -0.013 0.000 0.933 86 K CB -0.352 32.145 32.500 -0.005 0.000 0.721 86 K HN 0.535 nan 8.250 nan 0.000 0.447 87 T N 1.617 116.163 114.554 -0.013 0.000 2.777 87 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 87 T C 1.898 176.618 174.700 0.033 0.000 1.040 87 T CA 1.062 63.173 62.100 0.018 0.000 1.141 87 T CB -0.116 68.734 68.868 -0.030 0.000 0.868 87 T HN 0.156 nan 8.240 nan 0.000 0.444 88 I N 1.195 121.719 120.570 -0.076 0.000 2.226 88 I HA -0.228 3.941 4.170 -0.000 0.000 0.245 88 I C 2.810 178.920 176.117 -0.011 0.000 1.100 88 I CA 1.368 62.599 61.300 -0.115 0.000 1.374 88 I CB -0.542 37.363 38.000 -0.157 0.000 1.057 88 I HN 0.305 nan 8.210 nan 0.000 0.413 89 Q N 0.267 120.062 119.800 -0.009 0.000 2.096 89 Q HA -0.315 4.025 4.340 -0.000 0.000 0.204 89 Q C 2.202 178.216 176.000 0.023 0.000 0.982 89 Q CA 1.877 57.680 55.803 -0.000 0.000 0.850 89 Q CB -0.270 28.462 28.738 -0.011 0.000 0.901 89 Q HN 0.442 nan 8.270 nan 0.000 0.422 90 Q N 0.335 120.165 119.800 0.050 0.000 2.061 90 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 90 Q C 1.749 177.776 176.000 0.045 0.000 0.984 90 Q CA 1.682 57.510 55.803 0.041 0.000 0.846 90 Q CB -0.186 28.585 28.738 0.054 0.000 0.902 90 Q HN 0.525 nan 8.270 nan 0.000 0.421 91 H N -0.325 118.744 119.070 -0.002 0.000 2.319 91 H HA -0.130 4.426 4.556 0.000 0.000 0.299 91 H C 2.110 177.444 175.328 0.009 0.000 1.092 91 H CA 1.533 57.610 56.048 0.048 0.000 1.302 91 H CB -0.095 29.730 29.762 0.104 0.000 1.373 91 H HN 0.300 nan 8.280 nan 0.000 0.497 92 L N 0.362 121.647 121.223 0.104 0.000 2.017 92 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 92 L C 2.716 179.559 176.870 -0.045 0.000 1.073 92 L CA 1.453 56.290 54.840 -0.005 0.000 0.745 92 L CB -0.780 41.267 42.059 -0.020 0.000 0.894 92 L HN 0.306 nan 8.230 nan 0.000 0.432 93 G N -1.062 107.719 108.800 -0.032 0.000 2.469 93 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 93 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 93 G C 1.401 176.257 174.900 -0.073 0.000 1.150 93 G CA 0.389 45.459 45.100 -0.051 0.000 0.763 93 G HN 0.375 nan 8.290 nan 0.000 0.561 94 Q N -0.369 119.386 119.800 -0.076 0.000 2.079 94 Q HA 0.020 4.360 4.340 -0.000 0.000 0.200 94 Q C 2.768 178.735 176.000 -0.055 0.000 0.974 94 Q CA 0.581 56.327 55.803 -0.095 0.000 0.840 94 Q CB -0.559 28.116 28.738 -0.106 0.000 0.898 94 Q HN 0.368 nan 8.270 nan 0.000 0.430 95 L N 1.755 122.942 121.223 -0.060 0.000 2.012 95 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 95 L C 1.954 178.845 176.870 0.034 0.000 1.073 95 L CA 1.592 56.403 54.840 -0.048 0.000 0.748 95 L CB -1.305 40.590 42.059 -0.274 0.000 0.891 95 L HN 0.211 nan 8.230 nan 0.000 0.431 96 N N -1.021 117.644 118.700 -0.058 0.000 2.061 96 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 96 N C 1.897 177.419 175.510 0.021 0.000 1.030 96 N CA 1.475 54.502 53.050 -0.039 0.000 0.856 96 N CB -0.339 38.113 38.487 -0.058 0.000 1.023 96 N HN 0.329 nan 8.380 nan 0.000 0.424 97 M N 0.045 119.629 119.600 -0.026 0.000 2.086 97 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 97 M C 1.963 178.249 176.300 -0.023 0.000 1.067 97 M CA 1.191 56.450 55.300 -0.069 0.000 1.116 97 M CB -0.246 32.237 32.600 -0.195 0.000 1.348 97 M HN 0.112 nan 8.290 nan 0.000 0.407 98 L N 0.289 121.521 121.223 0.015 0.000 2.013 98 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 98 L C 2.039 178.969 176.870 0.100 0.000 1.073 98 L CA 2.194 57.062 54.840 0.047 0.000 0.753 98 L CB -0.977 41.126 42.059 0.073 0.000 0.890 98 L HN 0.365 nan 8.230 nan 0.000 0.432 99 H N -1.273 117.856 119.070 0.098 0.000 2.333 99 H HA -0.078 4.478 4.556 -0.000 0.000 0.302 99 H C 2.357 177.707 175.328 0.037 0.000 1.075 99 H CA 1.804 57.898 56.048 0.077 0.000 1.348 99 H CB -0.142 29.616 29.762 -0.008 0.000 1.393 99 H HN 0.276 nan 8.280 nan 0.000 0.509 100 R N 0.773 121.353 120.500 0.133 0.000 2.083 100 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 100 R C 1.800 178.143 176.300 0.071 0.000 1.137 100 R CA 1.287 57.431 56.100 0.075 0.000 0.951 100 R CB 0.137 30.464 30.300 0.046 0.000 0.851 100 R HN 0.094 nan 8.270 nan 0.000 0.434 101 R N 0.059 120.602 120.500 0.071 0.000 2.237 101 R HA 0.037 4.377 4.340 -0.000 0.000 0.219 101 R C 1.835 178.192 176.300 0.096 0.000 1.080 101 R CA 0.950 57.102 56.100 0.087 0.000 0.995 101 R CB -0.145 30.206 30.300 0.086 0.000 0.875 101 R HN 0.232 nan 8.270 nan 0.000 0.462 102 S N -0.756 115.002 115.700 0.097 0.000 2.528 102 S HA 0.129 4.599 4.470 -0.000 0.000 0.219 102 S C 1.112 175.753 174.600 0.068 0.000 0.985 102 S CA 0.648 58.914 58.200 0.110 0.000 0.914 102 S CB 0.596 63.911 63.200 0.191 0.000 0.776 102 S HN 0.592 nan 8.310 nan 0.000 0.526 103 G N 1.356 110.190 108.800 0.056 0.000 2.149 103 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 103 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 103 G C -0.136 174.773 174.900 0.015 0.000 1.018 103 G CA 0.021 45.142 45.100 0.035 0.000 0.728 103 G HN 0.424 nan 8.290 nan 0.000 0.508 104 L N -0.244 120.990 121.223 0.018 0.000 2.332 104 L HA 0.596 4.936 4.340 -0.000 0.000 0.269 104 L C -1.865 175.028 176.870 0.039 0.000 1.016 104 L CA -2.672 52.169 54.840 0.001 0.000 0.809 104 L CB 1.286 43.305 42.059 -0.067 0.000 1.280 104 L HN -0.149 nan 8.230 nan 0.000 0.447 105 P HA 0.138 nan 4.420 nan 0.000 0.268 105 P C -0.977 176.307 177.300 -0.028 0.000 1.204 105 P CA -0.165 62.931 63.100 -0.008 0.000 0.768 105 P CB 0.423 32.105 31.700 -0.029 0.000 0.842 106 R N 4.640 125.110 120.500 -0.049 0.000 2.490 106 R HA 0.141 4.481 4.340 -0.000 0.000 0.280 106 R C -1.345 174.845 176.300 -0.183 0.000 1.077 106 R CA -1.210 54.822 56.100 -0.113 0.000 1.065 106 R CB -0.201 30.060 30.300 -0.065 0.000 1.003 106 R HN 0.402 nan 8.270 nan 0.000 0.470 107 P HA -0.190 nan 4.420 nan 0.000 0.215 107 P C 0.856 178.069 177.300 -0.145 0.000 1.157 107 P CA 1.376 64.325 63.100 -0.252 0.000 0.874 107 P CB 0.222 31.717 31.700 -0.340 0.000 0.790 108 S N -0.716 114.911 115.700 -0.123 0.000 2.420 108 S HA -0.157 4.313 4.470 -0.000 0.000 0.237 108 S C 1.104 175.668 174.600 -0.060 0.000 1.023 108 S CA 1.325 59.477 58.200 -0.079 0.000 0.991 108 S CB -1.037 62.124 63.200 -0.065 0.000 0.792 108 S HN 0.251 nan 8.310 nan 0.000 0.488 109 D N 1.458 121.821 120.400 -0.062 0.000 2.324 109 D HA 0.074 4.714 4.640 -0.000 0.000 0.235 109 D C 0.501 176.778 176.300 -0.039 0.000 1.095 109 D CA 0.116 54.089 54.000 -0.044 0.000 0.871 109 D CB -0.015 40.762 40.800 -0.039 0.000 0.906 109 D HN 0.430 nan 8.370 nan 0.000 0.522 110 S N -0.492 115.181 115.700 -0.044 0.000 2.549 110 S HA 0.232 4.702 4.470 -0.000 0.000 0.297 110 S C 0.994 175.580 174.600 -0.024 0.000 1.115 110 S CA -0.786 57.394 58.200 -0.033 0.000 1.059 110 S CB 2.494 65.672 63.200 -0.037 0.000 1.046 110 S HN -0.204 nan 8.310 nan 0.000 0.506 111 N N 2.299 120.990 118.700 -0.015 0.000 2.061 111 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 111 N C 1.900 177.405 175.510 -0.007 0.000 1.030 111 N CA 2.198 55.242 53.050 -0.010 0.000 0.856 111 N CB -0.826 37.659 38.487 -0.005 0.000 1.023 111 N HN 0.840 nan 8.380 nan 0.000 0.424 112 A N -0.254 122.565 122.820 -0.002 0.000 1.902 112 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 112 A C 2.443 180.026 177.584 -0.002 0.000 1.181 112 A CA 1.792 53.832 52.037 0.006 0.000 0.623 112 A CB -0.800 18.212 19.000 0.019 0.000 0.818 112 A HN 0.186 nan 8.150 nan 0.000 0.443 113 V N -0.165 119.741 119.914 -0.014 0.000 2.488 113 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 113 V C 2.721 178.799 176.094 -0.027 0.000 1.046 113 V CA 2.039 64.324 62.300 -0.025 0.000 1.053 113 V CB -0.679 31.116 31.823 -0.047 0.000 0.679 113 V HN 0.556 nan 8.190 nan 0.000 0.458 114 S N 0.523 116.207 115.700 -0.026 0.000 2.356 114 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 114 S C 1.953 176.541 174.600 -0.019 0.000 1.032 114 S CA 1.509 59.695 58.200 -0.024 0.000 1.005 114 S CB -0.394 62.793 63.200 -0.021 0.000 0.867 114 S HN 0.445 nan 8.310 nan 0.000 0.449 115 L N 1.609 122.824 121.223 -0.014 0.000 2.012 115 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 115 L C 2.593 179.456 176.870 -0.012 0.000 1.073 115 L CA 1.323 56.157 54.840 -0.010 0.000 0.748 115 L CB -1.003 41.053 42.059 -0.004 0.000 0.891 115 L HN 0.315 nan 8.230 nan 0.000 0.431 116 V N -4.057 115.850 119.914 -0.012 0.000 2.427 116 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 116 V C 2.539 178.617 176.094 -0.025 0.000 1.051 116 V CA 1.158 63.449 62.300 -0.015 0.000 1.048 116 V CB -0.667 31.148 31.823 -0.014 0.000 0.666 116 V HN 0.303 nan 8.190 nan 0.000 0.456 117 M N 0.210 119.793 119.600 -0.029 0.000 2.117 117 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 117 M C 2.414 178.695 176.300 -0.031 0.000 1.065 117 M CA 1.724 57.002 55.300 -0.035 0.000 1.114 117 M CB -1.258 31.321 32.600 -0.036 0.000 1.361 117 M HN 0.355 nan 8.290 nan 0.000 0.408 118 R N -0.458 120.027 120.500 -0.025 0.000 2.083 118 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 118 R C 2.378 178.665 176.300 -0.021 0.000 1.137 118 R CA 1.821 57.908 56.100 -0.021 0.000 0.951 118 R CB -0.294 29.996 30.300 -0.017 0.000 0.851 118 R HN 0.348 nan 8.270 nan 0.000 0.434 119 R N 0.822 121.310 120.500 -0.020 0.000 2.070 119 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 119 R C 2.152 178.437 176.300 -0.025 0.000 1.137 119 R CA 1.663 57.752 56.100 -0.019 0.000 0.945 119 R CB -0.360 29.932 30.300 -0.014 0.000 0.845 119 R HN 0.186 nan 8.270 nan 0.000 0.430 120 I N 0.526 121.077 120.570 -0.032 0.000 2.226 120 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 120 I C 2.900 178.992 176.117 -0.041 0.000 1.100 120 I CA 1.381 62.655 61.300 -0.043 0.000 1.374 120 I CB -0.363 37.602 38.000 -0.059 0.000 1.057 120 I HN 0.296 nan 8.210 nan 0.000 0.413 121 R N 1.394 121.872 120.500 -0.037 0.000 2.080 121 R HA -0.254 4.086 4.340 -0.000 0.000 0.236 121 R C 2.385 178.668 176.300 -0.028 0.000 1.137 121 R CA 2.027 58.107 56.100 -0.033 0.000 0.943 121 R CB -0.184 30.098 30.300 -0.030 0.000 0.846 121 R HN 0.190 nan 8.270 nan 0.000 0.431 122 K N 0.374 120.759 120.400 -0.025 0.000 2.026 122 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 122 K C 1.824 178.412 176.600 -0.021 0.000 1.048 122 K CA 1.988 58.263 56.287 -0.021 0.000 0.929 122 K CB 0.015 32.505 32.500 -0.018 0.000 0.713 122 K HN 0.298 nan 8.250 nan 0.000 0.439 123 E N 0.143 120.329 120.200 -0.023 0.000 2.051 123 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 123 E C 1.897 178.482 176.600 -0.026 0.000 0.991 123 E CA 1.421 57.807 56.400 -0.023 0.000 0.799 123 E CB -0.095 29.590 29.700 -0.024 0.000 0.748 123 E HN 0.341 nan 8.360 nan 0.000 0.449 124 N N 0.287 118.968 118.700 -0.031 0.000 2.142 124 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 124 N C 1.850 177.343 175.510 -0.027 0.000 1.023 124 N CA 0.673 53.702 53.050 -0.034 0.000 0.852 124 N CB -0.371 38.091 38.487 -0.043 0.000 0.998 124 N HN -0.047 nan 8.380 nan 0.000 0.424 125 V N 1.483 121.383 119.914 -0.025 0.000 2.255 125 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 125 V C 1.503 177.587 176.094 -0.018 0.000 1.051 125 V CA 1.818 64.106 62.300 -0.020 0.000 1.018 125 V CB -0.463 31.348 31.823 -0.020 0.000 0.641 125 V HN 0.280 nan 8.190 nan 0.000 0.445 126 D N 0.091 120.481 120.400 -0.017 0.000 2.219 126 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 126 D C 2.038 178.329 176.300 -0.015 0.000 0.970 126 D CA 1.385 55.377 54.000 -0.015 0.000 0.851 126 D CB -0.195 40.597 40.800 -0.014 0.000 0.943 126 D HN 0.467 nan 8.370 nan 0.000 0.488 127 A N -0.219 122.590 122.820 -0.017 0.000 2.209 127 A HA 0.314 4.634 4.320 -0.000 0.000 0.212 127 A C 1.777 179.351 177.584 -0.016 0.000 1.158 127 A CA 1.307 53.334 52.037 -0.017 0.000 0.742 127 A CB -0.187 18.800 19.000 -0.021 0.000 0.790 127 A HN 0.273 nan 8.150 nan 0.000 0.472 128 G N -0.920 107.871 108.800 -0.016 0.000 2.144 128 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 128 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 128 G C -0.049 174.843 174.900 -0.014 0.000 0.988 128 G CA 0.226 45.318 45.100 -0.014 0.000 0.659 128 G HN 0.692 nan 8.290 nan 0.000 0.522 129 E N 0.890 121.079 120.200 -0.018 0.000 2.480 129 E HA 0.278 4.628 4.350 -0.000 0.000 0.258 129 E C 0.218 176.811 176.600 -0.012 0.000 0.984 129 E CA 0.030 56.419 56.400 -0.018 0.000 0.930 129 E CB 0.287 29.971 29.700 -0.026 0.000 0.936 129 E HN 0.228 nan 8.360 nan 0.000 0.466 130 R N 2.279 122.776 120.500 -0.005 0.000 2.534 130 R HA 0.395 4.735 4.340 -0.000 0.000 0.301 130 R C -0.736 175.572 176.300 0.013 0.000 0.961 130 R CA -0.774 55.327 56.100 0.003 0.000 0.871 130 R CB 1.870 32.174 30.300 0.007 0.000 1.170 130 R HN 0.556 nan 8.270 nan 0.000 0.446 131 A N 3.534 126.363 122.820 0.015 0.000 2.477 131 A HA 0.250 4.570 4.320 -0.000 0.000 0.246 131 A C 0.125 177.743 177.584 0.057 0.000 1.078 131 A CA 0.070 52.127 52.037 0.034 0.000 0.770 131 A CB 0.350 19.364 19.000 0.024 0.000 1.011 131 A HN 0.469 nan 8.150 nan 0.000 0.494 132 K N 0.822 121.286 120.400 0.106 0.000 2.211 132 K HA 0.551 4.871 4.320 -0.000 0.000 0.237 132 K C -0.317 176.343 176.600 0.100 0.000 1.002 132 K CA -0.448 55.930 56.287 0.152 0.000 0.885 132 K CB 1.590 34.279 32.500 0.314 0.000 1.136 132 K HN 0.948 nan 8.250 nan 0.000 0.448 133 Q N -1.282 118.445 119.800 -0.120 0.000 2.482 133 Q HA 0.616 4.956 4.340 -0.000 0.000 0.286 133 Q C -1.260 174.143 176.000 -0.994 0.000 1.007 133 Q CA -1.120 54.448 55.803 -0.390 0.000 0.801 133 Q CB 1.369 30.085 28.738 -0.037 0.000 1.455 133 Q HN 0.536 nan 8.270 nan 0.000 0.398 134 A N 1.407 123.582 122.820 -1.075 0.000 2.565 134 A HA 0.218 4.538 4.320 -0.000 0.000 0.237 134 A C -0.092 177.245 177.584 -0.412 0.000 1.053 134 A CA -0.338 51.159 52.037 -0.900 0.000 0.755 134 A CB -0.056 18.706 19.000 -0.396 0.000 0.980 134 A HN 0.630 nan 8.150 nan 0.000 0.506 135 L N 2.498 123.611 121.223 -0.183 0.000 2.540 135 L HA 0.328 4.668 4.340 -0.000 0.000 0.276 135 L C 0.926 177.899 176.870 0.173 0.000 1.212 135 L CA 0.865 55.724 54.840 0.031 0.000 0.893 135 L CB -0.014 42.090 42.059 0.075 0.000 1.138 135 L HN 0.848 nan 8.230 nan 0.000 0.491 136 A N 5.596 128.496 122.820 0.133 0.000 2.488 136 A HA 0.182 4.502 4.320 -0.000 0.000 0.249 136 A C -0.508 177.227 177.584 0.252 0.000 1.083 136 A CA -0.157 51.946 52.037 0.110 0.000 0.768 136 A CB -0.468 18.561 19.000 0.048 0.000 1.017 136 A HN 0.646 nan 8.150 nan 0.000 0.496 137 F N 2.899 122.759 119.950 -0.151 0.000 2.308 137 F HA 0.427 4.954 4.527 -0.000 0.000 0.370 137 F C 0.225 175.917 175.800 -0.180 0.000 1.100 137 F CA -0.307 57.415 58.000 -0.463 0.000 1.108 137 F CB 0.609 39.168 39.000 -0.734 0.000 1.293 137 F HN 0.749 nan 8.300 nan 0.000 0.478 138 E N 3.132 123.013 120.200 -0.532 0.000 2.285 138 E HA 0.301 4.651 4.350 -0.000 0.000 0.254 138 E C 0.586 176.785 176.600 -0.668 0.000 1.011 138 E CA -0.948 55.251 56.400 -0.335 0.000 0.873 138 E CB 1.072 30.708 29.700 -0.106 0.000 1.229 138 E HN 0.492 nan 8.360 nan 0.000 0.422 139 R N 0.579 120.810 120.500 -0.448 0.000 2.083 139 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 139 R C 2.126 178.257 176.300 -0.282 0.000 1.137 139 R CA 2.863 58.712 56.100 -0.419 0.000 0.951 139 R CB -1.205 29.030 30.300 -0.108 0.000 0.851 139 R HN 0.763 nan 8.270 nan 0.000 0.434 140 T N -1.454 112.986 114.554 -0.189 0.000 2.720 140 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 140 T C 1.382 175.994 174.700 -0.147 0.000 1.037 140 T CA 1.653 63.681 62.100 -0.121 0.000 1.144 140 T CB -0.460 68.381 68.868 -0.044 0.000 0.864 140 T HN 0.288 nan 8.240 nan 0.000 0.444 141 D N 0.350 120.598 120.400 -0.254 0.000 2.123 141 D HA -0.011 4.629 4.640 -0.000 0.000 0.200 141 D C 1.758 177.843 176.300 -0.360 0.000 0.976 141 D CA 0.795 54.637 54.000 -0.263 0.000 0.831 141 D CB -0.398 40.117 40.800 -0.475 0.000 0.974 141 D HN 0.394 nan 8.370 nan 0.000 0.469 142 F N 2.635 122.075 119.950 -0.850 0.000 2.134 142 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 142 F C 1.759 177.421 175.800 -0.229 0.000 1.097 142 F CA 1.253 58.937 58.000 -0.527 0.000 1.264 142 F CB -0.247 38.328 39.000 -0.708 0.000 1.001 142 F HN -0.232 nan 8.300 nan 0.000 0.479 143 D N -0.015 120.168 120.400 -0.363 0.000 2.104 143 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 143 D C 2.242 178.407 176.300 -0.224 0.000 0.994 143 D CA 1.573 55.373 54.000 -0.333 0.000 0.830 143 D CB -0.671 40.011 40.800 -0.196 0.000 0.959 143 D HN 0.480 nan 8.370 nan 0.000 0.452 144 Q N 0.616 120.335 119.800 -0.135 0.000 2.030 144 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 144 Q C 2.146 178.121 176.000 -0.041 0.000 0.986 144 Q CA 1.594 57.359 55.803 -0.063 0.000 0.843 144 Q CB 0.006 28.741 28.738 -0.006 0.000 0.904 144 Q HN 0.089 nan 8.270 nan 0.000 0.420 145 V N 1.002 120.918 119.914 0.003 0.000 2.343 145 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 145 V C 2.545 178.617 176.094 -0.037 0.000 1.051 145 V CA 2.121 64.457 62.300 0.060 0.000 1.036 145 V CB -0.757 31.197 31.823 0.219 0.000 0.654 145 V HN 0.380 nan 8.190 nan 0.000 0.451 146 R N 0.609 120.999 120.500 -0.184 0.000 2.083 146 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 146 R C 2.635 178.853 176.300 -0.137 0.000 1.137 146 R CA 2.043 57.996 56.100 -0.245 0.000 0.951 146 R CB -0.469 29.537 30.300 -0.490 0.000 0.851 146 R HN 0.688 nan 8.270 nan 0.000 0.434 147 S N -0.157 115.468 115.700 -0.125 0.000 2.474 147 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 147 S C 1.938 176.509 174.600 -0.049 0.000 0.997 147 S CA 0.673 58.824 58.200 -0.081 0.000 0.949 147 S CB -0.118 63.036 63.200 -0.077 0.000 0.766 147 S HN 0.292 nan 8.310 nan 0.000 0.517 148 L N -0.566 120.634 121.223 -0.038 0.000 2.354 148 L HA 0.319 4.659 4.340 -0.000 0.000 0.212 148 L C 2.155 179.022 176.870 -0.006 0.000 1.091 148 L CA 0.534 55.362 54.840 -0.019 0.000 0.828 148 L CB -0.091 41.963 42.059 -0.009 0.000 0.973 148 L HN 0.331 nan 8.230 nan 0.000 0.461 149 M N -1.818 117.779 119.600 -0.004 0.000 2.279 149 M HA 0.074 4.554 4.480 -0.000 0.000 0.306 149 M C 1.584 177.893 176.300 0.015 0.000 0.965 149 M CA 0.330 55.639 55.300 0.014 0.000 1.038 149 M CB 0.452 33.072 32.600 0.033 0.000 1.636 149 M HN 0.100 nan 8.290 nan 0.000 0.574 150 E N 1.624 121.821 120.200 -0.005 0.000 2.114 150 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 150 E C 0.789 177.398 176.600 0.015 0.000 1.008 150 E CA 1.610 58.008 56.400 -0.003 0.000 0.810 150 E CB 0.095 29.779 29.700 -0.027 0.000 0.739 150 E HN 0.573 nan 8.360 nan 0.000 0.456 151 N N -0.520 118.187 118.700 0.011 0.000 2.236 151 N HA 0.021 4.761 4.740 -0.000 0.000 0.196 151 N C -0.488 175.035 175.510 0.022 0.000 1.114 151 N CA -0.269 52.790 53.050 0.015 0.000 0.859 151 N CB 0.905 39.397 38.487 0.007 0.000 0.982 151 N HN -0.110 nan 8.380 nan 0.000 0.493 152 S N 0.246 115.962 115.700 0.028 0.000 2.549 152 S HA 0.029 4.499 4.470 -0.000 0.000 0.283 152 S C 0.225 174.853 174.600 0.047 0.000 1.320 152 S CA -0.048 58.173 58.200 0.035 0.000 1.058 152 S CB 0.526 63.749 63.200 0.039 0.000 0.882 152 S HN 0.110 nan 8.310 nan 0.000 0.498 153 D N 2.736 123.164 120.400 0.046 0.000 2.469 153 D HA 0.165 4.805 4.640 -0.000 0.000 0.215 153 D C 0.093 176.432 176.300 0.065 0.000 1.154 153 D CA -0.105 53.929 54.000 0.056 0.000 0.832 153 D CB 0.304 41.130 40.800 0.043 0.000 1.008 153 D HN 0.542 nan 8.370 nan 0.000 0.506 154 R N 0.479 121.017 120.500 0.063 0.000 2.537 154 R HA -0.043 4.297 4.340 -0.000 0.000 0.281 154 R C 1.440 177.804 176.300 0.107 0.000 0.988 154 R CA -0.111 56.033 56.100 0.072 0.000 1.077 154 R CB 0.708 31.044 30.300 0.060 0.000 0.932 154 R HN 0.106 nan 8.270 nan 0.000 0.409 155 C N 3.013 122.388 119.300 0.126 0.000 2.413 155 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 155 C C 2.725 177.854 174.990 0.231 0.000 1.236 155 C CA 1.332 60.473 59.018 0.205 0.000 1.735 155 C CB -0.631 27.227 27.740 0.196 0.000 2.031 155 C HN 0.913 nan 8.230 nan 0.000 0.474 156 Q N 0.879 120.764 119.800 0.143 0.000 2.045 156 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 156 Q C 1.691 177.719 176.000 0.046 0.000 0.991 156 Q CA 2.733 58.582 55.803 0.077 0.000 0.851 156 Q CB -0.537 28.230 28.738 0.049 0.000 0.911 156 Q HN 0.642 nan 8.270 nan 0.000 0.418 157 D N -0.333 120.105 120.400 0.064 0.000 2.178 157 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 157 D C 1.895 178.245 176.300 0.083 0.000 0.980 157 D CA 1.232 55.267 54.000 0.058 0.000 0.842 157 D CB -0.111 40.725 40.800 0.060 0.000 0.948 157 D HN 0.408 nan 8.370 nan 0.000 0.472 158 I N 0.427 121.080 120.570 0.138 0.000 2.233 158 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 158 I C 2.641 178.888 176.117 0.217 0.000 1.093 158 I CA 0.598 62.020 61.300 0.203 0.000 1.380 158 I CB -0.114 38.047 38.000 0.268 0.000 1.067 158 I HN -0.095 nan 8.210 nan 0.000 0.413 159 R N 1.215 121.801 120.500 0.143 0.000 2.083 159 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 159 R C 2.036 178.206 176.300 -0.218 0.000 1.137 159 R CA 2.073 57.959 56.100 -0.355 0.000 0.951 159 R CB -0.217 29.587 30.300 -0.827 0.000 0.851 159 R HN 0.322 nan 8.270 nan 0.000 0.434 160 N N 0.751 119.372 118.700 -0.131 0.000 2.244 160 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 160 N C 1.732 177.233 175.510 -0.015 0.000 1.016 160 N CA 0.855 53.840 53.050 -0.109 0.000 0.866 160 N CB -0.203 38.234 38.487 -0.083 0.000 0.980 160 N HN 0.261 nan 8.380 nan 0.000 0.430 161 L N 0.291 121.541 121.223 0.045 0.000 2.072 161 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 161 L C 2.118 179.076 176.870 0.147 0.000 1.079 161 L CA 0.911 55.818 54.840 0.111 0.000 0.752 161 L CB -0.363 41.770 42.059 0.124 0.000 0.906 161 L HN 0.117 nan 8.230 nan 0.000 0.436 162 A N -0.106 122.814 122.820 0.166 0.000 1.908 162 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 162 A C 2.108 179.809 177.584 0.195 0.000 1.181 162 A CA 2.003 54.181 52.037 0.236 0.000 0.627 162 A CB -0.979 18.221 19.000 0.333 0.000 0.818 162 A HN 0.518 nan 8.150 nan 0.000 0.445 163 F N 0.605 120.476 119.950 -0.132 0.000 2.102 163 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 163 F C 1.853 177.417 175.800 -0.394 0.000 1.105 163 F CA 1.804 59.489 58.000 -0.525 0.000 1.239 163 F CB -0.385 38.018 39.000 -0.995 0.000 0.991 163 F HN 0.139 nan 8.300 nan 0.000 0.474 164 L N 0.191 121.056 121.223 -0.597 0.000 2.083 164 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 164 L C 2.848 179.414 176.870 -0.507 0.000 1.083 164 L CA 1.285 55.693 54.840 -0.720 0.000 0.752 164 L CB -1.641 40.174 42.059 -0.406 0.000 0.899 164 L HN 0.378 nan 8.230 nan 0.000 0.433 165 G N 0.404 109.054 108.800 -0.250 0.000 2.459 165 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 165 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 165 G C 1.594 176.370 174.900 -0.207 0.000 1.183 165 G CA 0.818 45.772 45.100 -0.244 0.000 0.776 165 G HN 0.264 nan 8.290 nan 0.000 0.552 166 I N 1.343 121.824 120.570 -0.149 0.000 2.179 166 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 166 I C 3.343 179.325 176.117 -0.224 0.000 1.088 166 I CA 0.962 62.197 61.300 -0.108 0.000 1.357 166 I CB -0.282 37.745 38.000 0.046 0.000 1.051 166 I HN 0.263 nan 8.210 nan 0.000 0.409 167 A N 0.287 122.843 122.820 -0.440 0.000 1.873 167 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 167 A C 2.303 179.770 177.584 -0.196 0.000 1.193 167 A CA 2.032 53.839 52.037 -0.383 0.000 0.629 167 A CB -1.186 17.443 19.000 -0.619 0.000 0.826 167 A HN 0.539 nan 8.150 nan 0.000 0.447 168 Y N 0.503 120.619 120.300 -0.306 0.000 2.163 168 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 168 Y C 2.251 178.030 175.900 -0.202 0.000 1.136 168 Y CA 1.946 59.908 58.100 -0.229 0.000 1.147 168 Y CB -0.567 37.683 38.460 -0.350 0.000 0.987 168 Y HN 0.487 nan 8.280 nan 0.000 0.509 169 N N -1.275 117.303 118.700 -0.202 0.000 2.120 169 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 169 N C 1.542 176.935 175.510 -0.196 0.000 1.024 169 N CA 2.041 54.982 53.050 -0.181 0.000 0.852 169 N CB -0.125 38.325 38.487 -0.062 0.000 1.003 169 N HN 0.522 nan 8.380 nan 0.000 0.424 170 T N -2.489 111.964 114.554 -0.168 0.000 3.014 170 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 170 T C 0.900 175.495 174.700 -0.174 0.000 1.060 170 T CA -0.004 62.014 62.100 -0.138 0.000 1.040 170 T CB 0.141 68.955 68.868 -0.090 0.000 0.971 170 T HN 0.137 nan 8.240 nan 0.000 0.497 171 L N -0.029 121.070 121.223 -0.206 0.000 4.179 171 L HA -0.131 4.209 4.340 -0.000 0.000 0.418 171 L C 0.217 176.950 176.870 -0.227 0.000 1.168 171 L CA 0.359 55.063 54.840 -0.226 0.000 0.972 171 L CB -2.238 39.670 42.059 -0.251 0.000 2.005 171 L HN 0.459 nan 8.230 nan 0.000 0.935 172 L N -0.137 120.988 121.223 -0.163 0.000 2.439 172 L HA 0.185 4.525 4.340 -0.000 0.000 0.269 172 L C 1.355 178.168 176.870 -0.094 0.000 1.179 172 L CA -0.113 54.655 54.840 -0.119 0.000 0.828 172 L CB 0.421 42.447 42.059 -0.055 0.000 1.106 172 L HN 0.168 nan 8.230 nan 0.000 0.467 173 R N 2.059 122.521 120.500 -0.064 0.000 2.679 173 R HA 0.111 4.451 4.340 -0.000 0.000 0.269 173 R C 1.509 177.862 176.300 0.089 0.000 1.076 173 R CA -0.290 55.818 56.100 0.015 0.000 1.160 173 R CB 0.556 30.897 30.300 0.068 0.000 1.054 173 R HN 0.654 nan 8.270 nan 0.000 0.507 174 I N -0.767 119.896 120.570 0.155 0.000 2.264 174 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 174 I C 1.902 178.093 176.117 0.122 0.000 1.111 174 I CA 1.864 63.276 61.300 0.186 0.000 1.382 174 I CB -0.544 37.578 38.000 0.204 0.000 1.060 174 I HN 0.601 nan 8.210 nan 0.000 0.418 175 A N 1.230 124.110 122.820 0.099 0.000 1.969 175 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 175 A C 2.210 179.838 177.584 0.073 0.000 1.169 175 A CA 1.700 53.785 52.037 0.079 0.000 0.635 175 A CB -0.602 18.455 19.000 0.095 0.000 0.810 175 A HN 0.638 nan 8.150 nan 0.000 0.445 176 E N -0.234 120.010 120.200 0.073 0.000 2.107 176 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 176 E C 1.785 178.445 176.600 0.098 0.000 0.982 176 E CA 1.034 57.473 56.400 0.065 0.000 0.809 176 E CB -0.250 29.467 29.700 0.029 0.000 0.756 176 E HN 0.695 nan 8.360 nan 0.000 0.459 177 I N 1.327 121.972 120.570 0.125 0.000 2.315 177 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 177 I C 2.509 178.772 176.117 0.243 0.000 1.117 177 I CA 0.851 62.274 61.300 0.204 0.000 1.404 177 I CB -0.276 37.865 38.000 0.235 0.000 1.071 177 I HN 0.069 nan 8.210 nan 0.000 0.419 178 A N 0.636 123.540 122.820 0.139 0.000 2.015 178 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 178 A C 2.325 179.900 177.584 -0.015 0.000 1.163 178 A CA 1.224 53.295 52.037 0.057 0.000 0.646 178 A CB -0.447 18.533 19.000 -0.034 0.000 0.806 178 A HN 0.335 nan 8.150 nan 0.000 0.448 179 R N -0.786 119.751 120.500 0.063 0.000 2.276 179 R HA 0.223 4.563 4.340 -0.000 0.000 0.196 179 R C -0.253 176.238 176.300 0.320 0.000 0.961 179 R CA -0.125 56.064 56.100 0.149 0.000 1.024 179 R CB -0.150 30.232 30.300 0.136 0.000 0.940 179 R HN 0.464 nan 8.270 nan 0.000 0.480 180 I N 2.683 123.416 120.570 0.271 0.000 2.668 180 I HA -0.081 4.089 4.170 -0.000 0.000 0.285 180 I C 0.416 176.704 176.117 0.284 0.000 1.168 180 I CA 0.657 62.101 61.300 0.239 0.000 1.424 180 I CB 0.307 38.429 38.000 0.204 0.000 1.377 180 I HN -0.042 nan 8.210 nan 0.000 0.560 181 R N 4.623 125.228 120.500 0.176 0.000 2.598 181 R HA 0.348 4.688 4.340 -0.000 0.000 0.279 181 R C 0.996 177.317 176.300 0.034 0.000 0.984 181 R CA -0.930 55.208 56.100 0.062 0.000 0.999 181 R CB 1.275 31.541 30.300 -0.058 0.000 1.114 181 R HN 0.373 nan 8.270 nan 0.000 0.493 182 V N 2.350 122.262 119.914 -0.002 0.000 2.278 182 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 182 V C 2.292 178.381 176.094 -0.008 0.000 1.062 182 V CA 2.380 64.672 62.300 -0.014 0.000 1.038 182 V CB -0.736 31.064 31.823 -0.038 0.000 0.646 182 V HN 0.830 nan 8.190 nan 0.000 0.447 183 K N -0.078 120.313 120.400 -0.016 0.000 2.442 183 K HA -0.179 4.141 4.320 -0.000 0.000 0.198 183 K C 1.169 177.776 176.600 0.013 0.000 1.042 183 K CA 1.678 57.958 56.287 -0.012 0.000 0.958 183 K CB -0.343 32.141 32.500 -0.025 0.000 0.766 183 K HN 0.399 nan 8.250 nan 0.000 0.474 184 D N 1.256 121.682 120.400 0.044 0.000 2.347 184 D HA 0.053 4.693 4.640 -0.000 0.000 0.215 184 D C 0.623 176.973 176.300 0.083 0.000 0.976 184 D CA 0.590 54.646 54.000 0.094 0.000 0.884 184 D CB 0.068 40.942 40.800 0.123 0.000 0.915 184 D HN 0.330 nan 8.370 nan 0.000 0.526 185 I N 1.044 121.643 120.570 0.047 0.000 2.353 185 I HA 0.128 4.298 4.170 -0.000 0.000 0.293 185 I C 0.671 176.802 176.117 0.024 0.000 0.992 185 I CA -0.396 60.928 61.300 0.040 0.000 1.268 185 I CB 1.442 39.459 38.000 0.028 0.000 1.387 185 I HN -0.176 nan 8.210 nan 0.000 0.478 186 S N 6.336 122.052 115.700 0.026 0.000 2.745 186 S HA 0.652 5.122 4.470 -0.000 0.000 0.306 186 S C -0.516 174.094 174.600 0.017 0.000 1.137 186 S CA -1.143 57.065 58.200 0.014 0.000 0.900 186 S CB 2.255 65.459 63.200 0.008 0.000 1.176 186 S HN 0.445 nan 8.310 nan 0.000 0.520 187 R N 1.533 122.040 120.500 0.011 0.000 2.445 187 R HA 0.507 4.847 4.340 -0.000 0.000 0.308 187 R C -0.277 176.030 176.300 0.013 0.000 0.961 187 R CA -0.319 55.789 56.100 0.013 0.000 0.862 187 R CB 1.649 31.954 30.300 0.009 0.000 1.144 187 R HN 0.979 nan 8.270 nan 0.000 0.447 188 T N -1.385 113.179 114.554 0.016 0.000 2.909 188 T HA 0.040 4.390 4.350 -0.000 0.000 0.289 188 T C 1.168 175.876 174.700 0.012 0.000 1.005 188 T CA -0.740 61.368 62.100 0.015 0.000 1.084 188 T CB 0.865 69.744 68.868 0.017 0.000 0.975 188 T HN 0.573 nan 8.240 nan 0.000 0.509 189 D N 2.799 123.205 120.400 0.010 0.000 2.360 189 D HA -0.228 4.412 4.640 -0.000 0.000 0.192 189 D C 1.709 178.016 176.300 0.010 0.000 1.025 189 D CA 1.954 55.959 54.000 0.009 0.000 0.903 189 D CB -1.001 39.803 40.800 0.008 0.000 0.900 189 D HN 0.804 nan 8.370 nan 0.000 0.452 190 G N -1.297 107.510 108.800 0.013 0.000 3.042 190 G HA2 0.349 4.309 3.960 -0.000 0.000 0.212 190 G HA3 0.349 4.309 3.960 -0.000 0.000 0.212 190 G C 1.243 176.153 174.900 0.017 0.000 1.166 190 G CA 0.468 45.577 45.100 0.014 0.000 0.767 190 G HN 0.704 nan 8.290 nan 0.000 0.546 191 G N -0.350 108.460 108.800 0.017 0.000 2.194 191 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 191 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 191 G C 0.524 175.439 174.900 0.024 0.000 0.987 191 G CA -0.100 45.011 45.100 0.019 0.000 0.635 191 G HN 0.616 nan 8.290 nan 0.000 0.520 192 R N -0.101 120.415 120.500 0.026 0.000 2.457 192 R HA 0.688 5.028 4.340 -0.000 0.000 0.284 192 R C 0.762 177.081 176.300 0.031 0.000 1.024 192 R CA -0.596 55.523 56.100 0.031 0.000 1.025 192 R CB 0.715 31.033 30.300 0.031 0.000 1.063 192 R HN 0.272 nan 8.270 nan 0.000 0.493 193 M N 2.306 121.928 119.600 0.037 0.000 2.233 193 M HA 0.167 4.647 4.480 -0.000 0.000 0.350 193 M C -0.722 175.600 176.300 0.037 0.000 1.176 193 M CA -0.339 54.983 55.300 0.037 0.000 1.150 193 M CB 0.762 33.388 32.600 0.044 0.000 1.530 193 M HN 0.228 nan 8.290 nan 0.000 0.459 194 L N 5.097 126.342 121.223 0.037 0.000 2.349 194 L HA 0.570 4.910 4.340 -0.000 0.000 0.278 194 L C -1.249 175.654 176.870 0.055 0.000 0.996 194 L CA -0.145 54.720 54.840 0.041 0.000 0.825 194 L CB 1.241 43.324 42.059 0.040 0.000 1.243 194 L HN 0.572 nan 8.230 nan 0.000 0.412 195 I N 4.842 125.445 120.570 0.055 0.000 2.307 195 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 195 I C -0.337 175.827 176.117 0.079 0.000 1.021 195 I CA -0.741 60.599 61.300 0.068 0.000 1.224 195 I CB 0.836 38.869 38.000 0.054 0.000 1.376 195 I HN 0.646 nan 8.210 nan 0.000 0.470 196 H N 6.924 126.004 119.070 0.017 0.000 2.764 196 H HA 0.330 4.886 4.556 -0.000 0.000 0.341 196 H C -0.359 174.982 175.328 0.021 0.000 1.072 196 H CA 0.072 56.128 56.048 0.014 0.000 1.444 196 H CB 0.772 30.541 29.762 0.011 0.000 1.458 196 H HN 0.470 nan 8.280 nan 0.000 0.572 197 I N 5.808 126.061 120.570 -0.529 0.000 2.308 197 I HA 0.090 4.260 4.170 -0.000 0.000 0.293 197 I C 1.512 177.420 176.117 -0.349 0.000 1.078 197 I CA 0.239 61.345 61.300 -0.324 0.000 1.292 197 I CB 1.150 39.008 38.000 -0.237 0.000 1.423 197 I HN 0.932 nan 8.210 nan 0.000 0.493 198 G N 6.389 115.151 108.800 -0.064 0.000 2.402 198 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 198 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 198 G C 0.908 175.829 174.900 0.035 0.000 1.162 198 G CA 0.148 45.288 45.100 0.067 0.000 0.777 198 G HN 0.550 nan 8.290 nan 0.000 0.539 199 R N 1.130 121.640 120.500 0.017 0.000 2.409 199 R HA 0.411 4.751 4.340 -0.000 0.000 0.313 199 R C -0.283 176.011 176.300 -0.010 0.000 0.953 199 R CA -0.323 55.787 56.100 0.017 0.000 0.849 199 R CB 1.080 31.405 30.300 0.042 0.000 1.171 199 R HN 0.181 nan 8.270 nan 0.000 0.458 200 T N 0.888 115.429 114.554 -0.021 0.000 2.828 200 T HA 0.210 4.560 4.350 -0.000 0.000 0.290 200 T C 1.625 176.317 174.700 -0.014 0.000 1.019 200 T CA -0.005 62.075 62.100 -0.033 0.000 1.031 200 T CB 1.268 70.112 68.868 -0.039 0.000 1.001 200 T HN 0.662 nan 8.240 nan 0.000 0.531 201 K N 0.177 120.563 120.400 -0.022 0.000 2.148 201 K HA 0.196 4.516 4.320 -0.000 0.000 0.204 201 K C 1.434 178.035 176.600 0.000 0.000 1.050 201 K CA 1.457 57.738 56.287 -0.009 0.000 0.942 201 K CB -0.988 31.496 32.500 -0.027 0.000 0.724 201 K HN 1.194 nan 8.250 nan 0.000 0.446 202 T N -5.193 109.357 114.554 -0.007 0.000 2.792 202 T HA 0.446 4.796 4.350 -0.000 0.000 0.303 202 T C 0.671 175.368 174.700 -0.004 0.000 1.310 202 T CA -0.160 61.940 62.100 -0.001 0.000 1.007 202 T CB 0.934 69.802 68.868 -0.001 0.000 1.335 202 T HN 0.035 nan 8.240 nan 0.000 0.504 203 L N 1.156 122.379 121.223 -0.001 0.000 2.012 203 L HA 0.186 4.526 4.340 -0.000 0.000 0.210 203 L C 0.764 177.632 176.870 -0.003 0.000 1.073 203 L CA 1.832 56.671 54.840 -0.001 0.000 0.748 203 L CB -0.262 41.797 42.059 0.000 0.000 0.891 203 L HN 0.659 nan 8.230 nan 0.000 0.431 204 V N 0.684 120.596 119.914 -0.003 0.000 2.320 204 V HA 0.201 4.321 4.120 -0.000 0.000 0.265 204 V C 0.396 176.484 176.094 -0.011 0.000 1.048 204 V CA -0.194 62.104 62.300 -0.005 0.000 0.865 204 V CB 0.372 32.194 31.823 -0.001 0.000 1.043 204 V HN 0.302 nan 8.190 nan 0.000 0.474 205 S N 3.577 119.266 115.700 -0.018 0.000 2.416 205 S HA 0.092 4.562 4.470 -0.000 0.000 0.302 205 S C 1.497 176.076 174.600 -0.035 0.000 1.120 205 S CA -0.355 57.825 58.200 -0.033 0.000 1.067 205 S CB 0.452 63.626 63.200 -0.043 0.000 1.057 205 S HN 0.831 nan 8.310 nan 0.000 0.518 206 T N 4.445 118.977 114.554 -0.037 0.000 2.881 206 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 206 T C 1.804 176.473 174.700 -0.053 0.000 1.068 206 T CA 1.426 63.506 62.100 -0.033 0.000 1.131 206 T CB -0.173 68.680 68.868 -0.025 0.000 0.871 206 T HN 0.732 nan 8.240 nan 0.000 0.479 207 A N 0.411 123.180 122.820 -0.084 0.000 2.238 207 A HA 0.564 4.884 4.320 -0.000 0.000 0.208 207 A C 1.387 178.924 177.584 -0.078 0.000 1.177 207 A CA 0.689 52.663 52.037 -0.105 0.000 0.804 207 A CB -0.736 18.171 19.000 -0.156 0.000 0.823 207 A HN 0.749 nan 8.150 nan 0.000 0.482 208 G N -1.646 107.118 108.800 -0.060 0.000 2.587 208 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.212 208 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.212 208 G C 0.556 175.415 174.900 -0.068 0.000 1.327 208 G CA 0.320 45.392 45.100 -0.048 0.000 0.898 208 G HN 1.476 nan 8.290 nan 0.000 0.551 209 V N -3.297 116.578 119.914 -0.065 0.000 3.477 209 V HA 0.707 4.827 4.120 -0.000 0.000 0.297 209 V C 0.333 176.325 176.094 -0.170 0.000 1.433 209 V CA 1.351 63.576 62.300 -0.124 0.000 1.052 209 V CB 0.320 32.118 31.823 -0.041 0.000 0.895 209 V HN 0.795 nan 8.190 nan 0.000 0.438 210 E N 0.401 120.554 120.200 -0.078 0.000 2.375 210 E HA 0.587 4.937 4.350 -0.000 0.000 0.280 210 E C -1.517 175.066 176.600 -0.029 0.000 0.972 210 E CA -0.843 55.541 56.400 -0.027 0.000 0.782 210 E CB 2.233 31.953 29.700 0.034 0.000 1.229 210 E HN 0.079 nan 8.360 nan 0.000 0.439 211 K N 1.071 121.462 120.400 -0.015 0.000 2.471 211 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 211 K C -1.140 175.461 176.600 0.001 0.000 0.938 211 K CA -0.689 55.587 56.287 -0.019 0.000 0.796 211 K CB 2.071 34.551 32.500 -0.033 0.000 1.161 211 K HN 0.564 nan 8.250 nan 0.000 0.425 212 A N 4.158 126.977 122.820 -0.001 0.000 2.310 212 A HA 0.662 4.982 4.320 -0.000 0.000 0.299 212 A C -0.214 177.377 177.584 0.011 0.000 1.147 212 A CA -0.637 51.407 52.037 0.012 0.000 0.818 212 A CB 0.429 19.437 19.000 0.013 0.000 1.096 212 A HN 0.651 nan 8.150 nan 0.000 0.495 213 L N 2.019 123.258 121.223 0.026 0.000 2.343 213 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 213 L C 1.062 177.959 176.870 0.045 0.000 1.056 213 L CA -0.630 54.232 54.840 0.037 0.000 0.804 213 L CB 1.716 43.807 42.059 0.053 0.000 1.203 213 L HN 0.924 nan 8.230 nan 0.000 0.440 214 S N 1.618 117.353 115.700 0.058 0.000 2.596 214 S HA 0.185 4.655 4.470 -0.000 0.000 0.260 214 S C 1.112 175.754 174.600 0.071 0.000 1.336 214 S CA -0.588 57.652 58.200 0.067 0.000 0.993 214 S CB 0.673 63.928 63.200 0.091 0.000 0.923 214 S HN 0.560 nan 8.310 nan 0.000 0.567 215 L N 1.183 122.444 121.223 0.063 0.000 2.083 215 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 215 L C 2.852 179.765 176.870 0.071 0.000 1.083 215 L CA 1.470 56.344 54.840 0.058 0.000 0.752 215 L CB -1.260 40.827 42.059 0.045 0.000 0.899 215 L HN 0.987 nan 8.230 nan 0.000 0.433 216 G N -0.574 108.277 108.800 0.086 0.000 2.418 216 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 216 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 216 G C 1.560 176.543 174.900 0.139 0.000 1.158 216 G CA 0.913 46.074 45.100 0.102 0.000 0.771 216 G HN 0.198 nan 8.290 nan 0.000 0.545 217 V N 0.905 120.917 119.914 0.163 0.000 2.453 217 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 217 V C 3.106 179.282 176.094 0.137 0.000 1.048 217 V CA 2.131 64.540 62.300 0.181 0.000 1.049 217 V CB -0.819 31.098 31.823 0.158 0.000 0.672 217 V HN 0.368 nan 8.190 nan 0.000 0.457 218 T N 0.061 114.677 114.554 0.104 0.000 2.624 218 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 218 T C 2.037 176.791 174.700 0.090 0.000 1.041 218 T CA 1.573 63.725 62.100 0.086 0.000 1.159 218 T CB -0.294 68.612 68.868 0.065 0.000 0.863 218 T HN 0.283 nan 8.240 nan 0.000 0.434 219 K N 1.196 121.647 120.400 0.085 0.000 2.044 219 K HA 0.009 4.329 4.320 -0.000 0.000 0.210 219 K C 2.308 178.970 176.600 0.104 0.000 1.049 219 K CA 1.118 57.453 56.287 0.080 0.000 0.927 219 K CB -1.071 31.468 32.500 0.066 0.000 0.713 219 K HN 0.383 nan 8.250 nan 0.000 0.443 220 L N 0.456 121.757 121.223 0.131 0.000 2.012 220 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 220 L C 2.434 179.428 176.870 0.207 0.000 1.073 220 L CA 0.968 55.908 54.840 0.166 0.000 0.748 220 L CB -0.599 41.579 42.059 0.198 0.000 0.891 220 L HN -0.099 nan 8.230 nan 0.000 0.431 221 V N -0.431 119.601 119.914 0.197 0.000 2.379 221 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 221 V C 2.345 178.548 176.094 0.182 0.000 1.044 221 V CA 1.573 64.008 62.300 0.225 0.000 1.036 221 V CB -0.462 31.462 31.823 0.167 0.000 0.664 221 V HN 0.420 nan 8.190 nan 0.000 0.453 222 E N -0.034 120.234 120.200 0.115 0.000 2.070 222 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 222 E C 2.517 179.155 176.600 0.063 0.000 1.004 222 E CA 1.494 57.933 56.400 0.066 0.000 0.805 222 E CB -0.194 29.536 29.700 0.050 0.000 0.744 222 E HN 0.484 nan 8.360 nan 0.000 0.451 223 R N 0.123 120.685 120.500 0.104 0.000 2.083 223 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 223 R C 2.291 178.676 176.300 0.141 0.000 1.137 223 R CA 1.602 57.767 56.100 0.108 0.000 0.951 223 R CB -0.512 29.866 30.300 0.130 0.000 0.851 223 R HN 0.495 nan 8.270 nan 0.000 0.434 224 W N 1.663 122.992 121.300 0.048 0.000 2.355 224 W HA -0.197 4.463 4.660 0.000 0.000 0.309 224 W C 1.575 178.099 176.519 0.008 0.000 1.206 224 W CA 1.264 58.639 57.345 0.049 0.000 1.284 224 W CB -0.335 29.180 29.460 0.091 0.000 1.145 224 W HN 0.024 nan 8.180 nan 0.000 0.502 225 I N 2.045 122.441 120.570 -0.289 0.000 2.208 225 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 225 I C 2.830 178.744 176.117 -0.338 0.000 1.097 225 I CA 2.190 63.239 61.300 -0.418 0.000 1.363 225 I CB -0.681 37.214 38.000 -0.176 0.000 1.051 225 I HN -0.000 nan 8.210 nan 0.000 0.413 226 S N -0.484 115.104 115.700 -0.187 0.000 2.406 226 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 226 S C 1.959 176.464 174.600 -0.158 0.000 1.020 226 S CA 0.750 58.867 58.200 -0.138 0.000 0.965 226 S CB -0.547 62.612 63.200 -0.068 0.000 0.798 226 S HN 0.282 nan 8.310 nan 0.000 0.488 227 V N 2.457 122.265 119.914 -0.176 0.000 2.719 227 V HA -0.035 4.085 4.120 -0.000 0.000 0.252 227 V C 2.686 178.630 176.094 -0.250 0.000 1.065 227 V CA 1.789 64.004 62.300 -0.141 0.000 1.086 227 V CB -0.134 31.677 31.823 -0.020 0.000 0.700 227 V HN 0.808 nan 8.190 nan 0.000 0.467 228 S N -0.905 114.474 115.700 -0.534 0.000 2.470 228 S HA 0.245 4.715 4.470 -0.000 0.000 0.222 228 S C 1.672 176.029 174.600 -0.405 0.000 1.024 228 S CA 0.789 58.578 58.200 -0.685 0.000 0.931 228 S CB 0.642 62.803 63.200 -1.732 0.000 0.791 228 S HN 1.317 nan 8.310 nan 0.000 0.513 229 G N 1.175 109.764 108.800 -0.351 0.000 2.143 229 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.248 229 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.248 229 G C 0.817 175.598 174.900 -0.198 0.000 0.991 229 G CA 0.595 45.565 45.100 -0.217 0.000 0.689 229 G HN 1.364 nan 8.290 nan 0.000 0.522 230 V N -2.596 117.154 119.914 -0.273 0.000 2.626 230 V HA 0.320 4.440 4.120 -0.000 0.000 0.252 230 V C 2.680 178.703 176.094 -0.118 0.000 1.067 230 V CA 2.159 64.358 62.300 -0.168 0.000 1.081 230 V CB -0.724 31.011 31.823 -0.147 0.000 0.686 230 V HN 1.415 nan 8.190 nan 0.000 0.468 231 A N 0.221 122.960 122.820 -0.135 0.000 2.235 231 A HA -0.038 4.282 4.320 -0.000 0.000 0.208 231 A C 1.658 179.197 177.584 -0.075 0.000 1.172 231 A CA 1.014 52.995 52.037 -0.094 0.000 0.786 231 A CB -0.692 18.253 19.000 -0.091 0.000 0.804 231 A HN 0.540 nan 8.150 nan 0.000 0.479 232 D N 0.379 120.733 120.400 -0.077 0.000 2.263 232 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 232 D C 0.053 176.324 176.300 -0.049 0.000 0.971 232 D CA 1.250 55.214 54.000 -0.059 0.000 0.867 232 D CB 0.099 40.864 40.800 -0.057 0.000 0.929 232 D HN 0.473 nan 8.370 nan 0.000 0.492 233 D N -1.686 118.683 120.400 -0.052 0.000 2.686 233 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 233 D C -2.172 174.094 176.300 -0.057 0.000 1.260 233 D CA -2.166 51.804 54.000 -0.049 0.000 0.910 233 D CB 2.152 42.925 40.800 -0.047 0.000 1.323 233 D HN -0.282 nan 8.370 nan 0.000 0.561 234 P HA -0.093 nan 4.420 nan 0.000 0.218 234 P C 0.819 178.076 177.300 -0.071 0.000 1.146 234 P CA 0.799 63.867 63.100 -0.054 0.000 0.813 234 P CB 0.334 32.008 31.700 -0.045 0.000 0.778 235 N N -1.339 117.309 118.700 -0.087 0.000 2.494 235 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 235 N C 0.332 175.715 175.510 -0.213 0.000 1.076 235 N CA 0.527 53.495 53.050 -0.136 0.000 0.908 235 N CB -0.734 37.681 38.487 -0.119 0.000 0.967 235 N HN 0.177 nan 8.380 nan 0.000 0.449 236 N N 1.206 119.821 118.700 -0.141 0.000 2.412 236 N HA -0.064 4.676 4.740 -0.000 0.000 0.254 236 N C -0.186 175.252 175.510 -0.120 0.000 1.232 236 N CA 0.272 53.252 53.050 -0.117 0.000 0.880 236 N CB 0.136 38.603 38.487 -0.034 0.000 1.076 236 N HN 0.150 nan 8.380 nan 0.000 0.458 237 Y N 1.404 121.738 120.300 0.055 0.000 2.702 237 Y HA -0.086 4.464 4.550 0.000 0.000 0.336 237 Y C 1.956 177.901 175.900 0.075 0.000 1.235 237 Y CA -0.133 58.014 58.100 0.077 0.000 1.492 237 Y CB 0.616 39.140 38.460 0.108 0.000 1.308 237 Y HN 0.474 nan 8.280 nan 0.000 0.589 238 L N 1.944 123.288 121.223 0.201 0.000 2.012 238 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 238 L C 0.062 176.976 176.870 0.073 0.000 1.073 238 L CA 1.489 56.336 54.840 0.012 0.000 0.748 238 L CB -0.066 41.862 42.059 -0.219 0.000 0.891 238 L HN 0.474 nan 8.230 nan 0.000 0.431 239 F N -1.123 119.034 119.950 0.345 0.000 2.422 239 F HA 0.362 4.889 4.527 0.000 0.000 0.333 239 F C 0.472 176.403 175.800 0.219 0.000 1.095 239 F CA -0.991 57.138 58.000 0.215 0.000 1.038 239 F CB 1.156 40.130 39.000 -0.044 0.000 1.156 239 F HN 0.099 nan 8.300 nan 0.000 0.483 240 C N 0.892 120.462 119.300 0.451 0.000 3.323 240 C HA 0.613 5.073 4.460 -0.000 0.000 0.324 240 C C -0.468 174.656 174.990 0.224 0.000 1.428 240 C CA -1.524 57.683 59.018 0.315 0.000 1.368 240 C CB 1.750 29.694 27.740 0.341 0.000 1.731 240 C HN 0.846 nan 8.230 nan 0.000 0.455 241 R N 0.538 121.130 120.500 0.154 0.000 2.585 241 R HA 0.459 4.799 4.340 -0.000 0.000 0.275 241 R C -0.974 175.417 176.300 0.152 0.000 1.018 241 R CA 0.257 56.420 56.100 0.106 0.000 1.072 241 R CB 0.620 30.969 30.300 0.081 0.000 0.953 241 R HN 0.672 nan 8.270 nan 0.000 0.419 242 V N 5.281 125.264 119.914 0.116 0.000 2.407 242 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 242 V C 0.456 176.597 176.094 0.078 0.000 1.018 242 V CA -0.692 61.687 62.300 0.132 0.000 0.842 242 V CB 1.561 33.483 31.823 0.165 0.000 0.996 242 V HN 0.724 nan 8.190 nan 0.000 0.426 243 R N 2.686 123.229 120.500 0.071 0.000 2.652 243 R HA 0.263 4.603 4.340 -0.000 0.000 0.271 243 R C 1.626 177.952 176.300 0.044 0.000 1.129 243 R CA -0.537 55.592 56.100 0.049 0.000 1.200 243 R CB 0.701 31.027 30.300 0.043 0.000 1.146 243 R HN 0.785 nan 8.270 nan 0.000 0.581 244 K N 0.655 121.075 120.400 0.033 0.000 2.286 244 K HA -0.169 4.151 4.320 -0.000 0.000 0.203 244 K C 0.592 177.211 176.600 0.031 0.000 1.045 244 K CA 1.891 58.196 56.287 0.029 0.000 0.935 244 K CB -0.225 32.289 32.500 0.023 0.000 0.737 244 K HN 0.506 nan 8.250 nan 0.000 0.460 245 N N 0.502 119.222 118.700 0.033 0.000 2.322 245 N HA 0.064 4.804 4.740 -0.000 0.000 0.216 245 N C 0.850 176.384 175.510 0.039 0.000 1.144 245 N CA 0.462 53.531 53.050 0.032 0.000 0.830 245 N CB 0.248 38.752 38.487 0.027 0.000 1.034 245 N HN 0.429 nan 8.380 nan 0.000 0.484 246 G N -0.699 108.131 108.800 0.050 0.000 2.180 246 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 246 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 246 G C -0.347 174.597 174.900 0.072 0.000 0.989 246 G CA 0.587 45.727 45.100 0.066 0.000 0.692 246 G HN 0.338 nan 8.290 nan 0.000 0.526 247 V N 0.861 120.813 119.914 0.063 0.000 2.407 247 V HA 0.717 4.837 4.120 -0.000 0.000 0.278 247 V C 0.892 177.036 176.094 0.084 0.000 1.037 247 V CA -0.387 61.947 62.300 0.058 0.000 0.900 247 V CB 1.251 33.097 31.823 0.038 0.000 0.983 247 V HN 0.919 nan 8.190 nan 0.000 0.459 248 A N 4.115 126.990 122.820 0.093 0.000 2.351 248 A HA 0.757 5.077 4.320 -0.000 0.000 0.257 248 A C 0.477 178.113 177.584 0.087 0.000 1.087 248 A CA 0.068 52.187 52.037 0.137 0.000 0.798 248 A CB 0.669 19.741 19.000 0.120 0.000 1.033 248 A HN 1.404 nan 8.150 nan 0.000 0.488 249 A N 3.450 126.339 122.820 0.115 0.000 2.802 249 A HA 0.633 4.953 4.320 -0.000 0.000 0.344 249 A C -2.622 175.022 177.584 0.100 0.000 1.215 249 A CA -1.434 50.654 52.037 0.084 0.000 0.821 249 A CB -0.271 18.775 19.000 0.077 0.000 1.099 249 A HN 0.596 nan 8.150 nan 0.000 0.479 250 P HA 0.232 nan 4.420 nan 0.000 0.266 250 P C -0.014 177.338 177.300 0.087 0.000 1.193 250 P CA 0.465 63.613 63.100 0.080 0.000 0.770 250 P CB 0.858 32.566 31.700 0.013 0.000 0.836 251 S N 0.713 116.487 115.700 0.124 0.000 2.543 251 S HA 0.594 5.064 4.470 -0.000 0.000 0.271 251 S C 0.083 174.752 174.600 0.114 0.000 1.148 251 S CA -0.169 58.106 58.200 0.126 0.000 0.914 251 S CB 0.995 64.295 63.200 0.166 0.000 1.096 251 S HN 0.340 nan 8.310 nan 0.000 0.471 252 A N 2.394 125.221 122.820 0.013 0.000 2.348 252 A HA 0.259 4.579 4.320 -0.000 0.000 0.224 252 A C 1.521 179.066 177.584 -0.064 0.000 1.227 252 A CA 1.002 52.949 52.037 -0.151 0.000 0.885 252 A CB -0.384 18.538 19.000 -0.132 0.000 0.933 252 A HN 1.018 nan 8.150 nan 0.000 0.506 253 T N -4.481 110.146 114.554 0.123 0.000 2.969 253 T HA 0.285 4.635 4.350 -0.000 0.000 0.250 253 T C 0.648 175.514 174.700 0.278 0.000 1.021 253 T CA 0.632 62.834 62.100 0.171 0.000 1.003 253 T CB 0.031 68.954 68.868 0.092 0.000 1.040 253 T HN 0.248 nan 8.240 nan 0.000 0.492 254 S N 1.155 117.037 115.700 0.303 0.000 2.561 254 S HA 0.490 4.960 4.470 -0.000 0.000 0.303 254 S C -0.982 173.690 174.600 0.119 0.000 1.110 254 S CA -0.739 57.568 58.200 0.178 0.000 1.034 254 S CB 1.311 64.577 63.200 0.110 0.000 1.010 254 S HN 0.447 nan 8.310 nan 0.000 0.482 255 Q N 2.897 122.594 119.800 -0.173 0.000 2.260 255 Q HA 0.417 4.757 4.340 -0.000 0.000 0.242 255 Q C -0.256 175.665 176.000 -0.131 0.000 0.932 255 Q CA -0.642 54.920 55.803 -0.401 0.000 0.891 255 Q CB 1.135 29.522 28.738 -0.585 0.000 1.222 255 Q HN 0.638 nan 8.270 nan 0.000 0.453 256 L N 2.043 123.219 121.223 -0.078 0.000 2.525 256 L HA -0.006 4.334 4.340 -0.000 0.000 0.278 256 L C 0.463 177.278 176.870 -0.092 0.000 1.218 256 L CA 0.064 54.866 54.840 -0.062 0.000 0.878 256 L CB 0.509 42.524 42.059 -0.072 0.000 1.127 256 L HN 0.807 nan 8.230 nan 0.000 0.492 257 S N 0.652 116.308 115.700 -0.074 0.000 2.585 257 S HA 0.044 4.514 4.470 -0.000 0.000 0.273 257 S C 1.286 175.845 174.600 -0.069 0.000 1.339 257 S CA -0.189 57.977 58.200 -0.057 0.000 1.028 257 S CB 1.387 64.567 63.200 -0.033 0.000 0.906 257 S HN 0.788 nan 8.310 nan 0.000 0.528 258 T N 0.021 114.555 114.554 -0.033 0.000 2.881 258 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 258 T C 1.752 176.437 174.700 -0.025 0.000 1.068 258 T CA 1.115 63.204 62.100 -0.019 0.000 1.131 258 T CB -0.410 68.473 68.868 0.025 0.000 0.871 258 T HN 0.616 nan 8.240 nan 0.000 0.479 259 R N 2.220 122.706 120.500 -0.023 0.000 2.083 259 R HA 0.127 4.467 4.340 -0.000 0.000 0.237 259 R C 2.653 178.923 176.300 -0.050 0.000 1.137 259 R CA 1.806 57.892 56.100 -0.023 0.000 0.951 259 R CB -1.303 28.988 30.300 -0.014 0.000 0.851 259 R HN 0.507 nan 8.270 nan 0.000 0.434 260 A N 0.378 123.147 122.820 -0.085 0.000 1.902 260 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 260 A C 2.283 179.726 177.584 -0.235 0.000 1.181 260 A CA 1.598 53.554 52.037 -0.135 0.000 0.623 260 A CB -0.659 18.256 19.000 -0.141 0.000 0.818 260 A HN 0.358 nan 8.150 nan 0.000 0.443 261 L N -0.870 120.175 121.223 -0.297 0.000 2.046 261 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 261 L C 2.562 179.337 176.870 -0.158 0.000 1.077 261 L CA 1.726 56.260 54.840 -0.511 0.000 0.747 261 L CB -0.702 41.095 42.059 -0.437 0.000 0.896 261 L HN 0.478 nan 8.230 nan 0.000 0.432 262 E N 0.131 120.348 120.200 0.028 0.000 2.110 262 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 262 E C 2.235 178.915 176.600 0.132 0.000 0.988 262 E CA 0.988 57.485 56.400 0.162 0.000 0.804 262 E CB -0.283 29.472 29.700 0.090 0.000 0.745 262 E HN 0.557 nan 8.360 nan 0.000 0.458 263 G N 1.273 110.083 108.800 0.018 0.000 2.422 263 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 263 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 263 G C 1.578 176.483 174.900 0.009 0.000 1.146 263 G CA 0.632 45.737 45.100 0.008 0.000 0.769 263 G HN 0.133 nan 8.290 nan 0.000 0.547 264 I N -0.424 120.091 120.570 -0.092 0.000 2.179 264 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 264 I C 2.446 178.570 176.117 0.012 0.000 1.088 264 I CA 0.910 62.127 61.300 -0.139 0.000 1.357 264 I CB -0.303 37.445 38.000 -0.420 0.000 1.051 264 I HN 0.045 nan 8.210 nan 0.000 0.409 265 F N 1.057 121.060 119.950 0.089 0.000 2.134 265 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 265 F C 2.650 178.623 175.800 0.287 0.000 1.097 265 F CA 1.798 59.910 58.000 0.186 0.000 1.264 265 F CB -0.435 38.672 39.000 0.179 0.000 1.001 265 F HN 0.102 nan 8.300 nan 0.000 0.479 266 E N -0.114 120.307 120.200 0.369 0.000 2.072 266 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 266 E C 2.339 179.078 176.600 0.232 0.000 0.985 266 E CA 0.919 57.468 56.400 0.249 0.000 0.801 266 E CB -0.157 29.625 29.700 0.137 0.000 0.750 266 E HN 0.312 nan 8.360 nan 0.000 0.452 267 A N 0.329 123.254 122.820 0.176 0.000 1.902 267 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 267 A C 2.365 180.057 177.584 0.180 0.000 1.181 267 A CA 1.972 54.089 52.037 0.134 0.000 0.623 267 A CB -0.935 18.107 19.000 0.071 0.000 0.818 267 A HN 0.311 nan 8.150 nan 0.000 0.443 268 T N -1.115 113.586 114.554 0.246 0.000 2.720 268 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 268 T C 1.908 176.879 174.700 0.450 0.000 1.037 268 T CA 1.496 63.798 62.100 0.336 0.000 1.144 268 T CB -0.491 68.599 68.868 0.369 0.000 0.864 268 T HN 0.658 nan 8.240 nan 0.000 0.444 269 H N 1.200 120.495 119.070 0.375 0.000 2.389 269 H HA 0.055 4.611 4.556 -0.000 0.000 0.299 269 H C 2.598 177.979 175.328 0.088 0.000 1.081 269 H CA 1.377 57.457 56.048 0.053 0.000 1.345 269 H CB -0.057 29.565 29.762 -0.233 0.000 1.393 269 H HN 0.230 nan 8.280 nan 0.000 0.520 270 R N 0.551 121.165 120.500 0.189 0.000 2.092 270 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 270 R C 2.680 179.000 176.300 0.034 0.000 1.119 270 R CA 0.724 56.890 56.100 0.110 0.000 0.970 270 R CB -0.257 30.109 30.300 0.110 0.000 0.864 270 R HN 0.329 nan 8.270 nan 0.000 0.440 271 L N 0.837 122.089 121.223 0.048 0.000 2.013 271 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 271 L C 2.028 178.856 176.870 -0.070 0.000 1.073 271 L CA 1.842 56.690 54.840 0.013 0.000 0.753 271 L CB -0.186 41.907 42.059 0.057 0.000 0.890 271 L HN 0.331 nan 8.230 nan 0.000 0.432 272 I N -2.440 118.034 120.570 -0.160 0.000 2.628 272 I HA -0.226 3.944 4.170 -0.000 0.000 0.255 272 I C 1.372 177.140 176.117 -0.581 0.000 1.119 272 I CA 0.802 61.850 61.300 -0.421 0.000 1.448 272 I CB -0.036 37.593 38.000 -0.617 0.000 1.133 272 I HN 0.147 nan 8.210 nan 0.000 0.438 273 Y N 0.830 120.973 120.300 -0.261 0.000 2.481 273 Y HA 0.441 4.991 4.550 -0.000 0.000 0.247 273 Y C 1.321 177.142 175.900 -0.130 0.000 1.151 273 Y CA 0.124 58.066 58.100 -0.263 0.000 1.238 273 Y CB 0.426 38.563 38.460 -0.537 0.000 1.179 273 Y HN 0.186 nan 8.280 nan 0.000 0.524 274 G N 1.280 110.091 108.800 0.019 0.000 2.750 274 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.228 274 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.228 274 G C -0.008 174.935 174.900 0.072 0.000 1.367 274 G CA -0.776 44.347 45.100 0.038 0.000 0.871 274 G HN 0.604 nan 8.290 nan 0.000 0.560 275 A N -0.048 122.804 122.820 0.054 0.000 2.520 275 A HA 0.504 4.824 4.320 -0.000 0.000 0.235 275 A C 0.970 178.588 177.584 0.057 0.000 1.065 275 A CA 1.221 53.290 52.037 0.052 0.000 0.764 275 A CB 0.107 19.126 19.000 0.032 0.000 1.002 275 A HN 0.873 nan 8.150 nan 0.000 0.502 276 K N 0.555 120.983 120.400 0.047 0.000 2.469 276 K HA -0.015 4.305 4.320 -0.000 0.000 0.274 276 K C -0.021 176.586 176.600 0.011 0.000 0.983 276 K CA 0.276 56.576 56.287 0.023 0.000 0.974 276 K CB 0.302 32.800 32.500 -0.003 0.000 0.913 276 K HN 0.693 nan 8.250 nan 0.000 0.493 277 D N 1.720 122.120 120.400 0.000 0.000 2.403 277 D HA -0.152 4.488 4.640 -0.000 0.000 0.227 277 D C 0.553 176.848 176.300 -0.008 0.000 0.995 277 D CA 0.901 54.899 54.000 -0.003 0.000 0.928 277 D CB -0.190 40.603 40.800 -0.011 0.000 0.887 277 D HN 0.726 nan 8.370 nan 0.000 0.529 278 D N -0.956 119.438 120.400 -0.011 0.000 2.921 278 D HA -0.266 4.374 4.640 -0.000 0.000 0.202 278 D C 1.070 177.360 176.300 -0.017 0.000 1.082 278 D CA 1.511 55.504 54.000 -0.012 0.000 1.014 278 D CB -1.463 39.334 40.800 -0.006 0.000 1.120 278 D HN 0.270 nan 8.370 nan 0.000 0.416 279 S N -1.176 114.513 115.700 -0.019 0.000 2.584 279 S HA 0.213 4.683 4.470 -0.000 0.000 0.240 279 S C 2.135 176.719 174.600 -0.027 0.000 0.975 279 S CA 1.345 59.533 58.200 -0.021 0.000 0.949 279 S CB -0.221 62.967 63.200 -0.020 0.000 0.761 279 S HN 1.431 nan 8.310 nan 0.000 0.536 280 G N 0.377 109.157 108.800 -0.033 0.000 2.245 280 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 280 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 280 G C 0.035 174.900 174.900 -0.058 0.000 0.985 280 G CA 0.330 45.404 45.100 -0.042 0.000 0.625 280 G HN 0.649 nan 8.290 nan 0.000 0.536 281 Q N 0.236 120.004 119.800 -0.054 0.000 2.479 281 Q HA 0.378 4.718 4.340 -0.000 0.000 0.267 281 Q C 0.815 176.753 176.000 -0.104 0.000 1.071 281 Q CA 0.224 55.988 55.803 -0.065 0.000 0.935 281 Q CB 0.536 29.250 28.738 -0.041 0.000 1.295 281 Q HN 0.449 nan 8.270 nan 0.000 0.476 282 R N 0.318 120.728 120.500 -0.149 0.000 2.500 282 R HA 0.161 4.501 4.340 -0.000 0.000 0.277 282 R C -0.581 175.618 176.300 -0.168 0.000 1.026 282 R CA -0.307 55.608 56.100 -0.309 0.000 1.058 282 R CB 0.564 30.519 30.300 -0.576 0.000 1.078 282 R HN 0.734 nan 8.270 nan 0.000 0.509 283 Y N -0.040 120.212 120.300 -0.080 0.000 4.134 283 Y HA -0.265 4.285 4.550 -0.000 0.000 0.234 283 Y C 0.954 176.764 175.900 -0.151 0.000 1.200 283 Y CA -0.336 57.704 58.100 -0.100 0.000 1.958 283 Y CB -1.671 36.749 38.460 -0.066 0.000 1.605 283 Y HN 0.619 nan 8.280 nan 0.000 0.690 284 L N -0.706 120.479 121.223 -0.064 0.000 2.313 284 L HA 0.160 4.500 4.340 -0.000 0.000 0.214 284 L C 1.483 178.118 176.870 -0.392 0.000 1.119 284 L CA 0.905 55.654 54.840 -0.151 0.000 0.809 284 L CB -0.015 41.982 42.059 -0.103 0.000 0.933 284 L HN 0.408 nan 8.230 nan 0.000 0.449 285 A N -1.959 120.590 122.820 -0.451 0.000 2.437 285 A HA 0.488 4.808 4.320 -0.000 0.000 0.292 285 A C -1.302 176.032 177.584 -0.417 0.000 1.173 285 A CA -0.632 50.859 52.037 -0.910 0.000 0.785 285 A CB 0.544 19.268 19.000 -0.460 0.000 1.351 285 A HN 0.019 nan 8.150 nan 0.000 0.431 286 W N 1.350 122.541 121.300 -0.181 0.000 2.209 286 W HA 0.392 5.052 4.660 0.000 0.000 0.344 286 W C 0.801 177.281 176.519 -0.065 0.000 1.285 286 W CA 0.545 57.875 57.345 -0.025 0.000 1.267 286 W CB 0.273 29.868 29.460 0.225 0.000 1.167 286 W HN 0.907 nan 8.180 nan 0.000 0.574 287 S N -0.112 115.569 115.700 -0.032 0.000 2.851 287 S HA 0.643 5.113 4.470 -0.000 0.000 0.313 287 S C 0.999 175.294 174.600 -0.508 0.000 1.163 287 S CA -0.268 57.881 58.200 -0.085 0.000 0.850 287 S CB 1.230 64.493 63.200 0.104 0.000 1.245 287 S HN 0.529 nan 8.310 nan 0.000 0.558 288 G N 0.039 108.765 108.800 -0.123 0.000 2.503 288 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 288 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 288 G C 0.975 175.840 174.900 -0.058 0.000 1.131 288 G CA 1.317 46.415 45.100 -0.003 0.000 0.756 288 G HN 0.816 nan 8.290 nan 0.000 0.572 289 H N -0.407 118.522 119.070 -0.235 0.000 2.539 289 H HA 0.325 4.881 4.556 -0.000 0.000 0.269 289 H C 2.640 177.788 175.328 -0.300 0.000 0.980 289 H CA 0.388 56.319 56.048 -0.196 0.000 1.152 289 H CB 0.368 30.068 29.762 -0.103 0.000 1.407 289 H HN 0.254 nan 8.280 nan 0.000 0.564 290 S N -0.103 115.358 115.700 -0.399 0.000 2.370 290 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 290 S C 2.325 176.835 174.600 -0.150 0.000 1.033 290 S CA 1.086 59.098 58.200 -0.314 0.000 1.011 290 S CB -0.150 62.821 63.200 -0.383 0.000 0.852 290 S HN 0.606 nan 8.310 nan 0.000 0.457 291 A N 1.157 123.909 122.820 -0.114 0.000 2.016 291 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 291 A C 2.083 179.672 177.584 0.007 0.000 1.162 291 A CA 0.671 52.807 52.037 0.165 0.000 0.662 291 A CB -0.286 18.885 19.000 0.286 0.000 0.812 291 A HN 0.349 nan 8.150 nan 0.000 0.450 292 R N -0.510 119.918 120.500 -0.120 0.000 2.070 292 R HA -0.103 4.237 4.340 -0.000 0.000 0.233 292 R C 2.046 178.326 176.300 -0.034 0.000 1.137 292 R CA 1.648 57.690 56.100 -0.097 0.000 0.945 292 R CB -0.528 29.639 30.300 -0.221 0.000 0.845 292 R HN 0.369 nan 8.270 nan 0.000 0.430 293 V N 0.025 119.776 119.914 -0.271 0.000 2.287 293 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 293 V C 2.349 178.355 176.094 -0.147 0.000 1.053 293 V CA 2.181 64.192 62.300 -0.483 0.000 1.027 293 V CB -0.997 30.442 31.823 -0.640 0.000 0.646 293 V HN 0.592 nan 8.190 nan 0.000 0.447 294 G N -0.589 108.189 108.800 -0.037 0.000 2.418 294 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 294 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 294 G C 1.773 176.757 174.900 0.140 0.000 1.158 294 G CA 1.018 46.165 45.100 0.077 0.000 0.771 294 G HN 0.615 nan 8.290 nan 0.000 0.545 295 A N 1.209 124.061 122.820 0.054 0.000 1.902 295 A HA 0.261 4.581 4.320 -0.000 0.000 0.217 295 A C 2.823 180.397 177.584 -0.017 0.000 1.181 295 A CA 2.262 54.206 52.037 -0.155 0.000 0.623 295 A CB -0.816 17.928 19.000 -0.427 0.000 0.818 295 A HN 0.785 nan 8.150 nan 0.000 0.443 296 A N -0.050 122.809 122.820 0.066 0.000 1.883 296 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 296 A C 2.243 179.849 177.584 0.037 0.000 1.186 296 A CA 1.651 53.738 52.037 0.084 0.000 0.624 296 A CB -0.496 18.564 19.000 0.101 0.000 0.822 296 A HN 0.567 nan 8.150 nan 0.000 0.444 297 R N -0.385 120.139 120.500 0.039 0.000 2.081 297 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 297 R C 1.640 177.965 176.300 0.041 0.000 1.131 297 R CA 1.521 57.642 56.100 0.035 0.000 0.960 297 R CB -0.426 29.893 30.300 0.032 0.000 0.856 297 R HN 0.480 nan 8.270 nan 0.000 0.436 298 D N 0.365 120.805 120.400 0.066 0.000 2.144 298 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 298 D C 1.941 178.272 176.300 0.051 0.000 0.978 298 D CA 1.248 55.295 54.000 0.079 0.000 0.833 298 D CB -0.067 40.832 40.800 0.166 0.000 0.961 298 D HN 0.222 nan 8.370 nan 0.000 0.470 299 M N 0.530 120.150 119.600 0.033 0.000 2.117 299 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 299 M C 2.349 178.660 176.300 0.018 0.000 1.065 299 M CA 1.307 56.620 55.300 0.022 0.000 1.114 299 M CB -0.186 32.425 32.600 0.018 0.000 1.361 299 M HN -0.035 nan 8.290 nan 0.000 0.408 300 A N 0.604 123.432 122.820 0.013 0.000 1.883 300 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 300 A C 2.134 179.723 177.584 0.009 0.000 1.186 300 A CA 1.688 53.727 52.037 0.004 0.000 0.624 300 A CB -0.721 18.276 19.000 -0.005 0.000 0.822 300 A HN 0.422 nan 8.150 nan 0.000 0.444 301 R N -0.674 119.836 120.500 0.016 0.000 2.117 301 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 301 R C 2.087 178.397 176.300 0.017 0.000 1.143 301 R CA 1.302 57.413 56.100 0.017 0.000 0.968 301 R CB -0.412 29.902 30.300 0.024 0.000 0.863 301 R HN 0.514 nan 8.270 nan 0.000 0.444 302 A N -0.278 122.554 122.820 0.020 0.000 2.238 302 A HA 0.219 4.539 4.320 -0.000 0.000 0.208 302 A C 1.326 178.918 177.584 0.014 0.000 1.177 302 A CA 0.703 52.752 52.037 0.020 0.000 0.804 302 A CB 0.023 19.038 19.000 0.026 0.000 0.823 302 A HN 0.459 nan 8.150 nan 0.000 0.482 303 G N -1.068 107.738 108.800 0.010 0.000 2.143 303 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 303 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 303 G C 0.179 175.082 174.900 0.006 0.000 0.991 303 G CA 0.104 45.208 45.100 0.006 0.000 0.689 303 G HN 0.783 nan 8.290 nan 0.000 0.522 304 V N 1.418 121.337 119.914 0.009 0.000 2.599 304 V HA 0.310 4.430 4.120 -0.000 0.000 0.300 304 V C 1.478 177.576 176.094 0.006 0.000 1.034 304 V CA 0.521 62.827 62.300 0.010 0.000 1.115 304 V CB 1.177 33.009 31.823 0.014 0.000 0.934 304 V HN 0.493 nan 8.190 nan 0.000 0.485 305 S N 5.430 121.134 115.700 0.007 0.000 2.561 305 S HA 0.023 4.493 4.470 -0.000 0.000 0.294 305 S C 1.547 176.150 174.600 0.004 0.000 1.294 305 S CA -0.573 57.630 58.200 0.004 0.000 1.055 305 S CB 0.238 63.442 63.200 0.006 0.000 0.819 305 S HN 0.536 nan 8.310 nan 0.000 0.503 306 I N 4.463 125.029 120.570 -0.007 0.000 2.113 306 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 306 I C -0.617 175.507 176.117 0.010 0.000 1.064 306 I CA 1.708 63.000 61.300 -0.014 0.000 1.320 306 I CB -3.037 34.943 38.000 -0.032 0.000 1.028 306 I HN 0.477 nan 8.210 nan 0.000 0.406 307 P HA -0.158 nan 4.420 nan 0.000 0.216 307 P C 1.615 178.943 177.300 0.047 0.000 1.150 307 P CA 1.498 64.617 63.100 0.031 0.000 0.837 307 P CB -0.046 31.666 31.700 0.019 0.000 0.786 308 E N -0.870 119.353 120.200 0.037 0.000 2.107 308 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 308 E C 2.038 178.679 176.600 0.067 0.000 0.982 308 E CA 0.695 57.120 56.400 0.041 0.000 0.809 308 E CB -0.456 29.259 29.700 0.026 0.000 0.756 308 E HN 0.241 nan 8.360 nan 0.000 0.459 309 I N 0.688 121.304 120.570 0.076 0.000 2.179 309 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 309 I C 2.466 178.748 176.117 0.275 0.000 1.088 309 I CA 1.171 62.548 61.300 0.129 0.000 1.357 309 I CB -0.189 37.847 38.000 0.060 0.000 1.051 309 I HN 0.168 nan 8.210 nan 0.000 0.409 310 M N -0.321 119.419 119.600 0.234 0.000 2.117 310 M HA -0.239 4.241 4.480 -0.000 0.000 0.262 310 M C 2.435 178.904 176.300 0.282 0.000 1.065 310 M CA 1.669 57.196 55.300 0.379 0.000 1.114 310 M CB -0.465 32.258 32.600 0.206 0.000 1.361 310 M HN 0.250 nan 8.290 nan 0.000 0.408 311 Q N 0.568 120.449 119.800 0.135 0.000 2.084 311 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 311 Q C 2.031 178.033 176.000 0.004 0.000 0.978 311 Q CA 1.969 57.801 55.803 0.049 0.000 0.844 311 Q CB -0.204 28.552 28.738 0.029 0.000 0.898 311 Q HN 0.541 nan 8.270 nan 0.000 0.426 312 A N -0.155 122.687 122.820 0.036 0.000 1.978 312 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 312 A C 2.013 179.516 177.584 -0.135 0.000 1.170 312 A CA 1.829 53.855 52.037 -0.019 0.000 0.636 312 A CB -0.721 18.292 19.000 0.022 0.000 0.810 312 A HN 0.513 nan 8.150 nan 0.000 0.448 313 G N -2.641 106.019 108.800 -0.233 0.000 3.277 313 G HA2 0.402 4.362 3.960 -0.000 0.000 0.243 313 G HA3 0.402 4.362 3.960 -0.000 0.000 0.243 313 G C 1.030 175.399 174.900 -0.885 0.000 1.107 313 G CA 0.470 45.046 45.100 -0.873 0.000 0.771 313 G HN 1.572 nan 8.290 nan 0.000 0.544 314 G N -0.397 108.158 108.800 -0.408 0.000 2.198 314 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 314 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 314 G C 0.327 175.085 174.900 -0.236 0.000 1.025 314 G CA -0.085 44.850 45.100 -0.276 0.000 0.769 314 G HN 0.288 nan 8.290 nan 0.000 0.507 315 W N -0.388 120.903 121.300 -0.015 0.000 2.238 315 W HA 0.493 5.153 4.660 0.000 0.000 0.321 315 W C 1.043 177.550 176.519 -0.021 0.000 1.293 315 W CA 0.388 57.722 57.345 -0.019 0.000 1.204 315 W CB 0.719 30.160 29.460 -0.031 0.000 1.167 315 W HN 0.071 nan 8.180 nan 0.000 0.553 316 T N 1.096 115.771 114.554 0.201 0.000 2.990 316 T HA -0.077 4.273 4.350 -0.000 0.000 0.249 316 T C 0.367 175.117 174.700 0.082 0.000 1.039 316 T CA 0.121 62.286 62.100 0.108 0.000 1.036 316 T CB 0.057 68.964 68.868 0.066 0.000 0.994 316 T HN 0.185 nan 8.240 nan 0.000 0.489 317 N N 1.520 120.275 118.700 0.093 0.000 2.425 317 N HA 0.232 4.972 4.740 -0.000 0.000 0.268 317 N C 0.912 176.398 175.510 -0.042 0.000 0.991 317 N CA -0.229 52.834 53.050 0.022 0.000 0.931 317 N CB 1.598 40.094 38.487 0.015 0.000 1.130 317 N HN -0.154 nan 8.380 nan 0.000 0.493 318 V N 4.065 123.939 119.914 -0.067 0.000 2.490 318 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 318 V C 1.299 177.273 176.094 -0.200 0.000 1.061 318 V CA 1.948 64.172 62.300 -0.125 0.000 1.064 318 V CB -0.674 31.097 31.823 -0.087 0.000 0.670 318 V HN 0.746 nan 8.190 nan 0.000 0.461 319 N N -0.217 118.383 118.700 -0.167 0.000 2.244 319 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 319 N C 1.672 177.009 175.510 -0.287 0.000 1.016 319 N CA 1.560 54.499 53.050 -0.185 0.000 0.866 319 N CB -0.203 38.211 38.487 -0.121 0.000 0.980 319 N HN 0.493 nan 8.380 nan 0.000 0.430 320 I N 0.150 120.515 120.570 -0.343 0.000 2.127 320 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 320 I C 2.007 177.542 176.117 -0.970 0.000 1.075 320 I CA 0.973 61.942 61.300 -0.551 0.000 1.334 320 I CB -0.500 37.276 38.000 -0.374 0.000 1.040 320 I HN -0.011 nan 8.210 nan 0.000 0.405 321 V N 0.490 119.828 119.914 -0.960 0.000 2.255 321 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 321 V C 2.614 178.385 176.094 -0.538 0.000 1.051 321 V CA 1.714 63.454 62.300 -0.934 0.000 1.018 321 V CB -0.550 30.826 31.823 -0.744 0.000 0.641 321 V HN 0.374 nan 8.190 nan 0.000 0.445 322 M N 0.012 119.386 119.600 -0.377 0.000 2.089 322 M HA -0.250 4.230 4.480 -0.000 0.000 0.257 322 M C 2.028 178.209 176.300 -0.198 0.000 1.071 322 M CA 1.754 56.916 55.300 -0.229 0.000 1.096 322 M CB -1.900 30.596 32.600 -0.174 0.000 1.330 322 M HN 0.502 nan 8.290 nan 0.000 0.403 323 N N -0.978 117.564 118.700 -0.263 0.000 2.192 323 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 323 N C 1.458 176.953 175.510 -0.026 0.000 1.013 323 N CA 1.120 54.070 53.050 -0.168 0.000 0.863 323 N CB -0.110 38.247 38.487 -0.216 0.000 0.990 323 N HN 0.320 nan 8.380 nan 0.000 0.430 324 Y N 0.672 120.880 120.300 -0.153 0.000 2.337 324 Y HA 0.069 4.619 4.550 -0.000 0.000 0.293 324 Y C 2.003 177.842 175.900 -0.102 0.000 1.123 324 Y CA 0.239 58.261 58.100 -0.130 0.000 1.201 324 Y CB -0.272 38.085 38.460 -0.171 0.000 1.011 324 Y HN 0.150 nan 8.280 nan 0.000 0.545 325 I N -1.418 119.171 120.570 0.032 0.000 4.082 325 I HA 0.226 4.396 4.170 -0.000 0.000 0.337 325 I C 1.782 177.889 176.117 -0.016 0.000 1.352 325 I CA -0.015 61.285 61.300 0.000 0.000 1.097 325 I CB -0.036 37.947 38.000 -0.029 0.000 1.048 325 I HN -0.087 nan 8.210 nan 0.000 0.393 326 R N 1.867 122.352 120.500 -0.024 0.000 2.280 326 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 326 R C 0.886 177.176 176.300 -0.016 0.000 1.043 326 R CA 1.203 57.285 56.100 -0.030 0.000 1.006 326 R CB -0.754 29.521 30.300 -0.041 0.000 0.885 326 R HN 0.497 nan 8.270 nan 0.000 0.467 327 N N 1.068 119.765 118.700 -0.006 0.000 2.251 327 N HA 0.069 4.809 4.740 -0.000 0.000 0.217 327 N C -0.321 175.189 175.510 0.001 0.000 1.124 327 N CA -0.145 52.904 53.050 -0.002 0.000 0.843 327 N CB 0.204 38.693 38.487 0.002 0.000 1.024 327 N HN 0.206 nan 8.380 nan 0.000 0.501 328 L N 0.376 121.598 121.223 -0.001 0.000 2.312 328 L HA 0.253 4.593 4.340 -0.000 0.000 0.281 328 L C 0.954 177.823 176.870 -0.002 0.000 1.070 328 L CA -0.636 54.205 54.840 0.001 0.000 0.805 328 L CB 1.171 43.231 42.059 0.002 0.000 1.174 328 L HN -0.042 nan 8.230 nan 0.000 0.434 329 D N 0.602 121.002 120.400 0.001 0.000 2.182 329 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 329 D C 1.886 178.184 176.300 -0.003 0.000 0.986 329 D CA 1.839 55.839 54.000 -0.001 0.000 0.847 329 D CB 0.251 41.052 40.800 0.002 0.000 0.942 329 D HN 0.700 nan 8.370 nan 0.000 0.467 330 S N 0.404 116.102 115.700 -0.002 0.000 2.507 330 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 330 S C 1.243 175.838 174.600 -0.009 0.000 0.988 330 S CA 0.623 58.821 58.200 -0.004 0.000 0.944 330 S CB 0.125 63.324 63.200 -0.002 0.000 0.762 330 S HN 0.138 nan 8.310 nan 0.000 0.526 331 E N 1.583 121.776 120.200 -0.012 0.000 2.558 331 E HA 0.117 4.467 4.350 -0.000 0.000 0.205 331 E C 1.051 177.641 176.600 -0.017 0.000 1.006 331 E CA 0.468 56.858 56.400 -0.018 0.000 0.961 331 E CB 0.023 29.709 29.700 -0.024 0.000 1.044 331 E HN 0.791 nan 8.360 nan 0.000 0.465 332 T N -1.669 112.877 114.554 -0.013 0.000 3.072 332 T HA 0.225 4.575 4.350 -0.000 0.000 0.266 332 T C 1.148 175.840 174.700 -0.013 0.000 1.127 332 T CA 0.453 62.546 62.100 -0.012 0.000 1.107 332 T CB 0.070 68.933 68.868 -0.008 0.000 0.910 332 T HN 0.288 nan 8.240 nan 0.000 0.513 333 G N 0.350 109.142 108.800 -0.014 0.000 2.710 333 G HA2 0.187 4.147 3.960 -0.000 0.000 0.668 333 G HA3 0.187 4.147 3.960 -0.000 0.000 0.668 333 G C 0.686 175.580 174.900 -0.011 0.000 1.320 333 G CA -0.390 44.701 45.100 -0.014 0.000 0.860 333 G HN 0.810 nan 8.290 nan 0.000 0.538 334 A N -0.826 121.987 122.820 -0.011 0.000 1.968 334 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 334 A C 2.544 180.123 177.584 -0.008 0.000 1.169 334 A CA 2.609 54.640 52.037 -0.009 0.000 0.638 334 A CB -0.320 18.674 19.000 -0.009 0.000 0.812 334 A HN 0.747 nan 8.150 nan 0.000 0.446 335 M N -0.504 119.091 119.600 -0.008 0.000 2.175 335 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 335 M C 2.170 178.467 176.300 -0.006 0.000 1.063 335 M CA 1.117 56.412 55.300 -0.007 0.000 1.119 335 M CB -1.224 31.372 32.600 -0.008 0.000 1.377 335 M HN 0.229 nan 8.290 nan 0.000 0.415 336 V N -0.168 119.742 119.914 -0.007 0.000 2.343 336 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 336 V C 2.570 178.661 176.094 -0.005 0.000 1.051 336 V CA 1.723 64.019 62.300 -0.006 0.000 1.036 336 V CB -0.724 31.095 31.823 -0.006 0.000 0.654 336 V HN 0.442 nan 8.190 nan 0.000 0.451 337 R N -0.602 119.895 120.500 -0.005 0.000 2.073 337 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 337 R C 2.266 178.563 176.300 -0.004 0.000 1.134 337 R CA 1.660 57.757 56.100 -0.005 0.000 0.952 337 R CB -0.314 29.983 30.300 -0.005 0.000 0.850 337 R HN 0.339 nan 8.270 nan 0.000 0.433 338 L N 0.751 121.971 121.223 -0.005 0.000 2.012 338 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 338 L C 2.279 179.146 176.870 -0.004 0.000 1.073 338 L CA 1.629 56.466 54.840 -0.004 0.000 0.748 338 L CB -0.522 41.535 42.059 -0.005 0.000 0.891 338 L HN 0.237 nan 8.230 nan 0.000 0.431 339 L N -1.185 120.035 121.223 -0.004 0.000 2.141 339 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 339 L C 2.095 178.963 176.870 -0.003 0.000 1.094 339 L CA 1.002 55.840 54.840 -0.003 0.000 0.763 339 L CB -0.356 41.701 42.059 -0.004 0.000 0.908 339 L HN 0.327 nan 8.230 nan 0.000 0.437 340 E N -0.275 119.923 120.200 -0.003 0.000 2.502 340 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 340 E C -0.353 176.246 176.600 -0.002 0.000 1.062 340 E CA 0.106 56.505 56.400 -0.002 0.000 0.867 340 E CB 0.144 29.843 29.700 -0.002 0.000 0.888 340 E HN 0.568 nan 8.360 nan 0.000 0.510 341 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 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683