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 1qvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 R N -0.011 120.483 120.500 -0.011 0.000 2.758 2 R HA 0.601 4.941 4.340 -0.000 0.000 0.265 2 R C 0.136 176.425 176.300 -0.020 0.000 1.016 2 R CA -0.975 55.119 56.100 -0.010 0.000 1.040 2 R CB 1.037 31.337 30.300 0.001 0.000 1.152 2 R HN 0.366 nan 8.270 nan 0.000 0.503 3 R N 1.788 122.275 120.500 -0.022 0.000 2.698 3 R HA 0.075 4.415 4.340 -0.000 0.000 0.266 3 R C 0.600 176.882 176.300 -0.029 0.000 1.026 3 R CA 0.075 56.154 56.100 -0.035 0.000 1.102 3 R CB -0.220 30.057 30.300 -0.039 0.000 0.978 3 R HN 0.613 nan 8.270 nan 0.000 0.436 4 I N -1.377 119.165 120.570 -0.046 0.000 2.970 4 I HA 0.060 4.230 4.170 -0.000 0.000 0.310 4 I C 1.698 177.805 176.117 -0.015 0.000 1.010 4 I CA -0.701 60.587 61.300 -0.021 0.000 1.228 4 I CB 0.659 38.620 38.000 -0.066 0.000 1.433 4 I HN 0.549 nan 8.210 nan 0.000 0.573 5 Q N 2.393 122.210 119.800 0.028 0.000 2.112 5 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 5 Q C 1.935 177.894 176.000 -0.068 0.000 0.987 5 Q CA 2.543 58.359 55.803 0.022 0.000 0.858 5 Q CB -0.536 28.250 28.738 0.081 0.000 0.905 5 Q HN 1.056 nan 8.270 nan 0.000 0.420 6 G N -0.188 108.579 108.800 -0.055 0.000 2.479 6 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 6 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 6 G C 1.099 175.909 174.900 -0.151 0.000 1.115 6 G CA 0.830 45.873 45.100 -0.094 0.000 0.757 6 G HN 0.449 nan 8.290 nan 0.000 0.560 7 Q N -0.850 118.867 119.800 -0.139 0.000 2.302 7 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 7 Q C 2.748 178.629 176.000 -0.198 0.000 0.936 7 Q CA 0.214 55.932 55.803 -0.141 0.000 0.886 7 Q CB 0.099 28.779 28.738 -0.097 0.000 0.986 7 Q HN 0.177 nan 8.270 nan 0.000 0.487 8 R N 0.659 121.011 120.500 -0.247 0.000 2.115 8 R HA 0.000 4.340 4.340 -0.000 0.000 0.230 8 R C 1.958 177.817 176.300 -0.735 0.000 1.111 8 R CA 1.041 56.948 56.100 -0.321 0.000 0.976 8 R CB -0.153 30.052 30.300 -0.158 0.000 0.870 8 R HN 0.134 nan 8.270 nan 0.000 0.445 9 R N -0.858 119.045 120.500 -0.995 0.000 2.094 9 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 9 R C 2.214 178.230 176.300 -0.474 0.000 1.137 9 R CA 1.699 57.141 56.100 -1.097 0.000 0.943 9 R CB -0.820 29.155 30.300 -0.543 0.000 0.850 9 R HN 0.407 nan 8.270 nan 0.000 0.433 10 G N 0.844 109.474 108.800 -0.283 0.000 2.475 10 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 10 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 10 G C 1.259 176.095 174.900 -0.106 0.000 1.125 10 G CA 0.564 45.576 45.100 -0.147 0.000 0.755 10 G HN 0.327 nan 8.290 nan 0.000 0.565 11 R N 0.146 120.571 120.500 -0.125 0.000 2.249 11 R HA 0.041 4.381 4.340 -0.000 0.000 0.230 11 R C 1.854 178.150 176.300 -0.008 0.000 1.121 11 R CA 0.465 56.532 56.100 -0.055 0.000 0.997 11 R CB -0.347 29.928 30.300 -0.042 0.000 0.867 11 R HN 0.407 nan 8.270 nan 0.000 0.465 12 G N 1.927 110.727 108.800 0.001 0.000 2.273 12 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.280 12 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.280 12 G C 0.286 175.254 174.900 0.113 0.000 1.047 12 G CA 0.582 45.721 45.100 0.066 0.000 0.869 12 G HN 0.474 nan 8.290 nan 0.000 0.502 13 T N -2.812 111.857 114.554 0.191 0.000 2.788 13 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 13 T C 1.648 176.436 174.700 0.146 0.000 0.984 13 T CA 0.667 62.866 62.100 0.165 0.000 0.972 13 T CB 1.585 70.566 68.868 0.189 0.000 1.039 13 T HN 0.761 nan 8.240 nan 0.000 0.530 14 S N 0.635 116.372 115.700 0.063 0.000 2.380 14 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 14 S C 2.103 176.680 174.600 -0.038 0.000 1.050 14 S CA 2.435 60.642 58.200 0.011 0.000 1.100 14 S CB -1.542 61.650 63.200 -0.013 0.000 0.984 14 S HN 0.861 nan 8.310 nan 0.000 0.434 15 T N 0.702 115.181 114.554 -0.125 0.000 2.760 15 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 15 T C 1.188 175.596 174.700 -0.487 0.000 1.047 15 T CA 1.861 63.746 62.100 -0.358 0.000 1.139 15 T CB -0.479 68.030 68.868 -0.599 0.000 0.855 15 T HN 0.551 nan 8.240 nan 0.000 0.471 16 F N 0.159 120.116 119.950 0.012 0.000 2.746 16 F HA 0.322 4.849 4.527 -0.000 0.000 0.297 16 F C 1.476 177.284 175.800 0.014 0.000 1.113 16 F CA -0.459 57.551 58.000 0.015 0.000 1.367 16 F CB 0.018 39.026 39.000 0.014 0.000 1.111 16 F HN -0.198 nan 8.300 nan 0.000 0.590 17 R N 0.844 121.420 120.500 0.127 0.000 2.707 17 R HA 0.538 4.878 4.340 -0.000 0.000 0.270 17 R C 0.058 176.378 176.300 0.034 0.000 1.083 17 R CA -0.212 55.935 56.100 0.079 0.000 1.182 17 R CB 0.521 30.854 30.300 0.054 0.000 1.084 17 R HN 0.085 nan 8.270 nan 0.000 0.528 18 A N 2.678 125.506 122.820 0.014 0.000 2.304 18 A HA 0.329 4.649 4.320 -0.000 0.000 0.301 18 A C -1.956 175.514 177.584 -0.189 0.000 1.132 18 A CA -1.595 50.416 52.037 -0.044 0.000 0.819 18 A CB 0.379 19.403 19.000 0.041 0.000 1.094 18 A HN 0.537 nan 8.150 nan 0.000 0.492 19 P HA 0.034 nan 4.420 nan 0.000 0.246 19 P C 0.651 177.487 177.300 -0.774 0.000 1.675 19 P CA 0.216 63.082 63.100 -0.390 0.000 0.908 19 P CB -0.290 31.197 31.700 -0.355 0.000 1.890 20 S N 1.455 116.819 115.700 -0.561 0.000 2.393 20 S HA -0.235 4.235 4.470 -0.000 0.000 0.234 20 S C 1.802 176.217 174.600 -0.307 0.000 1.064 20 S CA 1.900 59.806 58.200 -0.491 0.000 1.088 20 S CB -1.227 61.906 63.200 -0.112 0.000 0.939 20 S HN 0.639 nan 8.310 nan 0.000 0.448 21 H N 0.571 119.532 119.070 -0.183 0.000 2.543 21 H HA 0.111 4.667 4.556 -0.000 0.000 0.286 21 H C 1.728 177.020 175.328 -0.059 0.000 1.037 21 H CA 1.054 57.052 56.048 -0.084 0.000 1.250 21 H CB -0.339 29.386 29.762 -0.063 0.000 1.373 21 H HN 0.334 nan 8.280 nan 0.000 0.580 22 R N -0.357 119.749 120.500 -0.658 0.000 2.334 22 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 22 R C -0.159 176.122 176.300 -0.031 0.000 0.905 22 R CA -0.227 55.651 56.100 -0.369 0.000 1.064 22 R CB 0.391 30.402 30.300 -0.481 0.000 1.046 22 R HN 0.293 nan 8.270 nan 0.000 0.508 23 Y N 0.298 120.526 120.300 -0.121 0.000 2.300 23 Y HA 0.036 4.586 4.550 -0.000 0.000 0.328 23 Y C 1.447 177.321 175.900 -0.043 0.000 1.270 23 Y CA -0.586 57.471 58.100 -0.070 0.000 1.352 23 Y CB 1.190 39.615 38.460 -0.057 0.000 1.286 23 Y HN -0.151 nan 8.280 nan 0.000 0.536 24 K N 1.580 122.044 120.400 0.107 0.000 2.056 24 K HA 0.291 4.611 4.320 -0.000 0.000 0.205 24 K C -0.165 176.454 176.600 0.031 0.000 1.035 24 K CA 0.634 56.949 56.287 0.047 0.000 0.955 24 K CB 0.212 32.718 32.500 0.010 0.000 0.769 24 K HN 0.612 nan 8.250 nan 0.000 0.447 25 A N 1.002 123.821 122.820 -0.002 0.000 2.572 25 A HA 0.236 4.556 4.320 -0.000 0.000 0.295 25 A C -1.809 175.756 177.584 -0.032 0.000 1.072 25 A CA -0.700 51.334 52.037 -0.006 0.000 0.691 25 A CB 1.505 20.502 19.000 -0.006 0.000 1.291 25 A HN 0.181 nan 8.150 nan 0.000 0.404 26 D N 2.442 122.829 120.400 -0.023 0.000 2.479 26 D HA 0.295 4.935 4.640 -0.000 0.000 0.218 26 D C -0.439 175.827 176.300 -0.056 0.000 1.131 26 D CA -0.094 53.882 54.000 -0.040 0.000 0.916 26 D CB 0.079 40.866 40.800 -0.023 0.000 1.022 26 D HN 0.469 nan 8.370 nan 0.000 0.515 27 L N 3.528 124.706 121.223 -0.076 0.000 2.698 27 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 27 L C 0.777 177.571 176.870 -0.126 0.000 1.154 27 L CA 0.664 55.454 54.840 -0.084 0.000 0.964 27 L CB 0.011 42.015 42.059 -0.092 0.000 1.272 27 L HN 0.251 nan 8.230 nan 0.000 0.483 28 E N 1.680 121.810 120.200 -0.116 0.000 2.331 28 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 28 E C -1.030 175.503 176.600 -0.111 0.000 0.895 28 E CA -1.031 55.267 56.400 -0.169 0.000 0.753 28 E CB 1.830 31.465 29.700 -0.108 0.000 1.216 28 E HN 0.422 nan 8.360 nan 0.000 0.434 29 H N 1.565 120.615 119.070 -0.033 0.000 2.871 29 H HA 0.107 4.663 4.556 -0.000 0.000 0.355 29 H C 0.375 175.663 175.328 -0.067 0.000 1.092 29 H CA 0.482 56.511 56.048 -0.033 0.000 1.420 29 H CB 0.482 30.228 29.762 -0.026 0.000 1.400 29 H HN 0.212 nan 8.280 nan 0.000 0.604 30 R N 1.725 122.244 120.500 0.033 0.000 2.641 30 R HA 0.111 4.451 4.340 -0.000 0.000 0.269 30 R C 0.112 176.364 176.300 -0.080 0.000 1.074 30 R CA -0.267 55.763 56.100 -0.118 0.000 1.133 30 R CB 0.691 30.780 30.300 -0.352 0.000 1.029 30 R HN 0.519 nan 8.270 nan 0.000 0.488 31 K N 1.527 121.869 120.400 -0.097 0.000 2.227 31 K HA 0.281 4.601 4.320 -0.000 0.000 0.280 31 K C -0.869 175.683 176.600 -0.079 0.000 1.041 31 K CA -0.436 55.812 56.287 -0.065 0.000 0.905 31 K CB 1.636 34.105 32.500 -0.052 0.000 1.068 31 K HN 0.178 nan 8.250 nan 0.000 0.470 32 V N 3.655 123.535 119.914 -0.056 0.000 2.448 32 V HA 0.046 4.166 4.120 -0.000 0.000 0.295 32 V C 0.592 176.668 176.094 -0.030 0.000 1.025 32 V CA -0.671 61.600 62.300 -0.048 0.000 0.859 32 V CB 1.435 33.234 31.823 -0.040 0.000 0.988 32 V HN 0.756 nan 8.190 nan 0.000 0.431 33 E N 2.150 122.334 120.200 -0.026 0.000 2.049 33 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 33 E C 0.666 177.259 176.600 -0.013 0.000 1.007 33 E CA 1.777 58.166 56.400 -0.017 0.000 0.809 33 E CB 0.099 29.791 29.700 -0.013 0.000 0.749 33 E HN 0.799 nan 8.360 nan 0.000 0.450 34 D N -5.024 115.369 120.400 -0.011 0.000 3.056 34 D HA 0.160 4.800 4.640 -0.000 0.000 0.303 34 D C 0.411 176.709 176.300 -0.003 0.000 1.195 34 D CA 0.526 54.522 54.000 -0.007 0.000 0.721 34 D CB 0.101 40.898 40.800 -0.004 0.000 1.276 34 D HN 0.278 nan 8.370 nan 0.000 0.452 35 G N 1.187 109.987 108.800 0.000 0.000 2.383 35 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.229 35 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.229 35 G C 0.661 175.564 174.900 0.006 0.000 1.089 35 G CA 1.413 46.515 45.100 0.003 0.000 0.640 35 G HN 1.496 nan 8.290 nan 0.000 0.510 36 D N -1.975 118.428 120.400 0.006 0.000 2.265 36 D HA -0.289 4.351 4.640 -0.000 0.000 0.165 36 D C 2.224 178.538 176.300 0.023 0.000 1.190 36 D CA 3.187 57.194 54.000 0.011 0.000 1.121 36 D CB -1.717 39.089 40.800 0.009 0.000 1.158 36 D HN 1.933 nan 8.370 nan 0.000 0.481 37 V N -0.787 119.140 119.914 0.021 0.000 2.409 37 V HA -0.231 3.889 4.120 -0.000 0.000 0.261 37 V C 1.634 177.759 176.094 0.051 0.000 1.099 37 V CA 1.591 63.909 62.300 0.030 0.000 1.100 37 V CB -1.040 30.797 31.823 0.024 0.000 0.677 37 V HN 0.459 nan 8.190 nan 0.000 0.460 38 I N 2.279 122.884 120.570 0.060 0.000 2.752 38 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 38 I C 0.556 176.783 176.117 0.184 0.000 1.180 38 I CA 1.269 62.638 61.300 0.115 0.000 1.404 38 I CB -0.872 37.170 38.000 0.070 0.000 1.389 38 I HN 0.613 nan 8.210 nan 0.000 0.549 39 A N 5.192 128.138 122.820 0.209 0.000 2.532 39 A HA 0.989 5.309 4.320 -0.000 0.000 0.290 39 A C -0.120 177.498 177.584 0.057 0.000 1.143 39 A CA -0.062 52.056 52.037 0.136 0.000 0.728 39 A CB 2.064 21.093 19.000 0.047 0.000 1.317 39 A HN 0.768 nan 8.150 nan 0.000 0.414 40 G N -1.162 107.504 108.800 -0.223 0.000 2.645 40 G HA2 0.610 4.570 3.960 -0.000 0.000 0.292 40 G HA3 0.610 4.570 3.960 -0.000 0.000 0.292 40 G C -1.255 173.439 174.900 -0.342 0.000 1.415 40 G CA -0.222 44.592 45.100 -0.476 0.000 0.785 40 G HN 0.867 nan 8.290 nan 0.000 0.483 41 T N 0.217 114.590 114.554 -0.300 0.000 2.841 41 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 41 T C -0.070 174.524 174.700 -0.178 0.000 1.000 41 T CA -0.359 61.630 62.100 -0.185 0.000 0.977 41 T CB 1.871 70.672 68.868 -0.112 0.000 0.979 41 T HN 0.451 nan 8.240 nan 0.000 0.446 42 V N 4.007 123.844 119.914 -0.128 0.000 2.446 42 V HA 0.052 4.172 4.120 -0.000 0.000 0.276 42 V C 1.133 177.187 176.094 -0.067 0.000 1.030 42 V CA 0.236 62.480 62.300 -0.094 0.000 1.033 42 V CB 0.820 32.604 31.823 -0.064 0.000 0.993 42 V HN 0.852 nan 8.190 nan 0.000 0.477 43 V N 3.226 123.106 119.914 -0.057 0.000 3.307 43 V HA 0.211 4.331 4.120 -0.000 0.000 0.253 43 V C 0.357 176.438 176.094 -0.022 0.000 1.149 43 V CA 0.995 63.273 62.300 -0.037 0.000 1.112 43 V CB 0.192 31.996 31.823 -0.031 0.000 0.777 43 V HN 1.020 nan 8.190 nan 0.000 0.464 44 D N -1.714 118.674 120.400 -0.019 0.000 2.742 44 D HA 0.292 4.932 4.640 -0.000 0.000 0.262 44 D C -1.888 174.409 176.300 -0.005 0.000 1.240 44 D CA -0.421 53.574 54.000 -0.009 0.000 0.752 44 D CB 1.522 42.320 40.800 -0.002 0.000 1.290 44 D HN -0.177 nan 8.370 nan 0.000 0.420 45 I N 2.189 122.760 120.570 0.001 0.000 2.389 45 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 45 I C 0.207 176.335 176.117 0.018 0.000 0.999 45 I CA -0.417 60.887 61.300 0.006 0.000 1.129 45 I CB 1.148 39.151 38.000 0.006 0.000 1.288 45 I HN 0.361 nan 8.210 nan 0.000 0.444 46 E N 3.311 123.525 120.200 0.022 0.000 2.339 46 E HA 0.385 4.735 4.350 -0.000 0.000 0.262 46 E C -1.119 175.519 176.600 0.063 0.000 0.934 46 E CA -0.947 55.480 56.400 0.044 0.000 0.802 46 E CB 2.186 31.907 29.700 0.034 0.000 1.275 46 E HN 0.498 nan 8.360 nan 0.000 0.427 47 H N 0.599 119.662 119.070 -0.012 0.000 2.580 47 H HA 0.132 4.688 4.556 -0.000 0.000 0.322 47 H C -1.115 174.199 175.328 -0.023 0.000 1.082 47 H CA -0.271 55.767 56.048 -0.017 0.000 1.383 47 H CB 0.869 30.624 29.762 -0.013 0.000 1.450 47 H HN 0.234 nan 8.280 nan 0.000 0.505 48 D N 5.687 125.762 120.400 -0.540 0.000 2.412 48 D HA 0.179 4.819 4.640 -0.000 0.000 0.224 48 D C -1.869 174.062 176.300 -0.616 0.000 1.093 48 D CA -2.612 51.132 54.000 -0.426 0.000 0.850 48 D CB 1.620 42.245 40.800 -0.291 0.000 1.046 48 D HN 0.431 nan 8.370 nan 0.000 0.507 49 P HA -0.070 nan 4.420 nan 0.000 0.219 49 P C 0.740 177.926 177.300 -0.189 0.000 1.146 49 P CA 0.855 63.875 63.100 -0.133 0.000 0.808 49 P CB 0.334 32.095 31.700 0.102 0.000 0.779 50 A N -0.637 121.885 122.820 -0.497 0.000 2.123 50 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 50 A C 1.844 179.216 177.584 -0.353 0.000 1.152 50 A CA 0.743 52.338 52.037 -0.736 0.000 0.728 50 A CB -0.364 17.824 19.000 -1.353 0.000 0.814 50 A HN 0.124 nan 8.150 nan 0.000 0.464 51 R N -1.585 118.745 120.500 -0.284 0.000 2.531 51 R HA 0.243 4.583 4.340 -0.000 0.000 0.316 51 R C 0.168 176.385 176.300 -0.137 0.000 0.955 51 R CA 0.516 56.508 56.100 -0.181 0.000 1.120 51 R CB 0.342 30.540 30.300 -0.172 0.000 1.361 51 R HN 0.227 nan 8.270 nan 0.000 0.534 52 S N 0.432 116.028 115.700 -0.173 0.000 3.581 52 S HA -0.217 4.253 4.470 -0.000 0.000 0.354 52 S C -0.138 174.436 174.600 -0.044 0.000 1.059 52 S CA 0.891 59.062 58.200 -0.050 0.000 1.060 52 S CB -1.023 62.203 63.200 0.043 0.000 0.908 52 S HN 0.654 nan 8.310 nan 0.000 0.475 53 A N 0.560 123.295 122.820 -0.142 0.000 2.566 53 A HA 0.880 5.200 4.320 -0.000 0.000 0.292 53 A C -2.861 174.668 177.584 -0.091 0.000 1.112 53 A CA -1.730 50.266 52.037 -0.069 0.000 0.707 53 A CB 1.383 20.346 19.000 -0.062 0.000 1.302 53 A HN 0.125 nan 8.150 nan 0.000 0.409 54 P HA 0.442 nan 4.420 nan 0.000 0.274 54 P C -0.799 176.480 177.300 -0.035 0.000 1.237 54 P CA -0.072 63.020 63.100 -0.014 0.000 0.793 54 P CB 1.424 33.131 31.700 0.011 0.000 0.977 55 V N 0.728 120.627 119.914 -0.026 0.000 2.932 55 V HA 0.605 4.725 4.120 -0.000 0.000 0.307 55 V C -0.783 175.307 176.094 -0.007 0.000 1.147 55 V CA -0.863 61.422 62.300 -0.026 0.000 0.951 55 V CB 2.208 34.002 31.823 -0.049 0.000 1.031 55 V HN 0.810 nan 8.190 nan 0.000 0.426 56 A N 3.954 126.774 122.820 0.000 0.000 2.305 56 A HA 0.926 5.246 4.320 -0.000 0.000 0.322 56 A C 0.026 177.615 177.584 0.007 0.000 1.187 56 A CA -0.012 52.026 52.037 0.001 0.000 0.825 56 A CB 1.360 20.358 19.000 -0.003 0.000 1.164 56 A HN 1.616 nan 8.150 nan 0.000 0.498 57 A N 2.041 124.862 122.820 0.001 0.000 2.289 57 A HA 0.602 4.922 4.320 -0.000 0.000 0.298 57 A C -0.379 177.192 177.584 -0.023 0.000 1.208 57 A CA -0.267 51.773 52.037 0.005 0.000 0.845 57 A CB 0.173 19.176 19.000 0.004 0.000 1.125 57 A HN 1.039 nan 8.150 nan 0.000 0.517 58 V N 2.779 122.681 119.914 -0.020 0.000 2.735 58 V HA 0.370 4.490 4.120 -0.000 0.000 0.310 58 V C -0.127 175.891 176.094 -0.127 0.000 1.061 58 V CA -0.650 61.566 62.300 -0.141 0.000 0.913 58 V CB 1.970 33.629 31.823 -0.275 0.000 1.005 58 V HN 0.966 nan 8.190 nan 0.000 0.428 59 E N 2.823 122.901 120.200 -0.202 0.000 2.113 59 E HA 0.471 4.821 4.350 -0.000 0.000 0.273 59 E C -1.393 175.084 176.600 -0.206 0.000 0.924 59 E CA -0.331 56.012 56.400 -0.095 0.000 0.764 59 E CB 1.429 31.096 29.700 -0.054 0.000 1.104 59 E HN 0.479 nan 8.360 nan 0.000 0.406 60 F N 1.301 121.254 119.950 0.005 0.000 2.370 60 F HA 0.131 4.658 4.527 -0.000 0.000 0.324 60 F C 1.864 177.666 175.800 0.004 0.000 1.116 60 F CA -0.220 57.783 58.000 0.005 0.000 1.123 60 F CB 0.776 39.780 39.000 0.006 0.000 1.238 60 F HN 0.540 nan 8.300 nan 0.000 0.536 61 E N 0.448 120.760 120.200 0.187 0.000 2.065 61 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 61 E C 0.969 177.625 176.600 0.094 0.000 1.016 61 E CA 1.676 58.138 56.400 0.103 0.000 0.818 61 E CB -0.245 29.510 29.700 0.091 0.000 0.749 61 E HN 0.599 nan 8.360 nan 0.000 0.453 62 D N -0.609 119.858 120.400 0.111 0.000 2.494 62 D HA -0.005 4.635 4.640 -0.000 0.000 0.249 62 D C 1.108 177.450 176.300 0.070 0.000 1.223 62 D CA 0.764 54.807 54.000 0.071 0.000 0.865 62 D CB 0.049 40.877 40.800 0.047 0.000 0.974 62 D HN 0.350 nan 8.370 nan 0.000 0.491 63 G N 0.475 109.324 108.800 0.082 0.000 2.304 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 63 G C 0.045 174.999 174.900 0.089 0.000 1.014 63 G CA 0.168 45.310 45.100 0.070 0.000 0.619 63 G HN 0.483 nan 8.290 nan 0.000 0.525 64 D N 0.917 121.388 120.400 0.118 0.000 2.450 64 D HA 0.365 5.005 4.640 -0.000 0.000 0.247 64 D C 0.670 177.102 176.300 0.221 0.000 1.162 64 D CA 0.414 54.491 54.000 0.129 0.000 0.879 64 D CB 1.006 41.842 40.800 0.061 0.000 1.163 64 D HN 0.365 nan 8.370 nan 0.000 0.472 65 R N 2.812 123.402 120.500 0.149 0.000 2.360 65 R HA 0.392 4.732 4.340 -0.000 0.000 0.318 65 R C -1.028 175.353 176.300 0.135 0.000 0.950 65 R CA -0.487 55.699 56.100 0.143 0.000 0.837 65 R CB 0.639 30.986 30.300 0.078 0.000 1.165 65 R HN 0.358 nan 8.270 nan 0.000 0.458 66 R N 3.635 124.246 120.500 0.185 0.000 2.668 66 R HA 0.448 4.788 4.340 -0.000 0.000 0.272 66 R C -0.741 175.637 176.300 0.129 0.000 1.019 66 R CA -0.954 55.231 56.100 0.141 0.000 0.894 66 R CB 1.850 32.233 30.300 0.139 0.000 1.228 66 R HN 0.363 nan 8.270 nan 0.000 0.460 67 L N 2.438 123.706 121.223 0.075 0.000 2.436 67 L HA 0.446 4.786 4.340 -0.000 0.000 0.265 67 L C -0.078 176.830 176.870 0.062 0.000 1.168 67 L CA -0.159 54.712 54.840 0.052 0.000 0.815 67 L CB 0.652 42.723 42.059 0.019 0.000 1.109 67 L HN 0.471 nan 8.230 nan 0.000 0.462 68 I N 2.558 123.159 120.570 0.052 0.000 2.647 68 I HA 0.153 4.323 4.170 -0.000 0.000 0.295 68 I C -0.653 175.481 176.117 0.028 0.000 1.078 68 I CA -0.974 60.364 61.300 0.063 0.000 1.048 68 I CB 2.456 40.523 38.000 0.111 0.000 1.239 68 I HN 0.308 nan 8.210 nan 0.000 0.421 69 L N 7.107 128.341 121.223 0.018 0.000 2.704 69 L HA 0.247 4.587 4.340 -0.000 0.000 0.279 69 L C 0.236 177.120 176.870 0.023 0.000 1.147 69 L CA 0.111 54.950 54.840 -0.001 0.000 0.994 69 L CB -0.469 41.579 42.059 -0.018 0.000 1.332 69 L HN 0.580 nan 8.230 nan 0.000 0.471 70 A N 8.023 130.848 122.820 0.009 0.000 2.409 70 A HA 0.638 4.958 4.320 -0.000 0.000 0.267 70 A C -2.267 175.325 177.584 0.013 0.000 1.127 70 A CA -1.043 51.002 52.037 0.014 0.000 0.795 70 A CB -0.342 18.660 19.000 0.004 0.000 1.061 70 A HN 0.690 nan 8.150 nan 0.000 0.502 71 P HA 0.246 nan 4.420 nan 0.000 0.278 71 P C -0.158 177.148 177.300 0.011 0.000 1.266 71 P CA -0.658 62.453 63.100 0.018 0.000 0.807 71 P CB 0.569 32.284 31.700 0.025 0.000 1.094 72 E N 0.271 120.477 120.200 0.009 0.000 2.398 72 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 72 E C 0.691 177.293 176.600 0.004 0.000 1.046 72 E CA 0.445 56.848 56.400 0.005 0.000 0.908 72 E CB -0.440 29.262 29.700 0.004 0.000 0.963 72 E HN 0.715 nan 8.360 nan 0.000 0.431 73 G N 2.169 110.971 108.800 0.002 0.000 2.141 73 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 73 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 73 G C -0.112 174.787 174.900 -0.002 0.000 0.982 73 G CA 0.125 45.225 45.100 -0.000 0.000 0.662 73 G HN 0.461 nan 8.290 nan 0.000 0.527 74 V N 0.514 120.427 119.914 -0.002 0.000 2.481 74 V HA 0.807 4.927 4.120 -0.000 0.000 0.286 74 V C 0.936 177.024 176.094 -0.009 0.000 1.042 74 V CA 0.359 62.656 62.300 -0.006 0.000 0.928 74 V CB 1.502 33.322 31.823 -0.005 0.000 0.986 74 V HN 0.852 nan 8.190 nan 0.000 0.462 75 G N 2.510 111.301 108.800 -0.013 0.000 2.658 75 G HA2 0.597 4.557 3.960 -0.000 0.000 0.292 75 G HA3 0.597 4.557 3.960 -0.000 0.000 0.292 75 G C -0.906 173.982 174.900 -0.020 0.000 1.320 75 G CA -0.772 44.320 45.100 -0.014 0.000 0.933 75 G HN 0.535 nan 8.290 nan 0.000 0.476 76 V N 0.826 120.729 119.914 -0.019 0.000 2.617 76 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 76 V C 1.697 177.775 176.094 -0.026 0.000 1.040 76 V CA 1.873 64.159 62.300 -0.023 0.000 1.149 76 V CB 0.322 32.134 31.823 -0.018 0.000 0.914 76 V HN 2.056 nan 8.190 nan 0.000 0.487 77 G N 3.722 112.502 108.800 -0.034 0.000 2.308 77 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.221 77 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.221 77 G C -0.048 174.829 174.900 -0.039 0.000 1.032 77 G CA 0.041 45.121 45.100 -0.034 0.000 0.623 77 G HN 0.728 nan 8.290 nan 0.000 0.506 78 D N 1.303 121.680 120.400 -0.038 0.000 2.443 78 D HA 0.426 5.066 4.640 -0.000 0.000 0.234 78 D C 0.495 176.761 176.300 -0.057 0.000 1.172 78 D CA 0.734 54.711 54.000 -0.039 0.000 0.878 78 D CB 0.600 41.380 40.800 -0.033 0.000 1.204 78 D HN 0.528 nan 8.370 nan 0.000 0.453 79 E N 1.327 121.496 120.200 -0.051 0.000 2.165 79 E HA 0.366 4.716 4.350 -0.000 0.000 0.266 79 E C -1.123 175.444 176.600 -0.056 0.000 0.889 79 E CA -0.608 55.753 56.400 -0.065 0.000 0.756 79 E CB 0.613 30.285 29.700 -0.047 0.000 1.131 79 E HN 0.326 nan 8.360 nan 0.000 0.411 80 L N 3.310 124.483 121.223 -0.082 0.000 2.334 80 L HA 0.470 4.810 4.340 -0.000 0.000 0.272 80 L C -0.087 176.779 176.870 -0.006 0.000 1.020 80 L CA -0.806 54.009 54.840 -0.042 0.000 0.812 80 L CB 1.740 43.771 42.059 -0.047 0.000 1.264 80 L HN 0.526 nan 8.230 nan 0.000 0.439 81 Q N 1.555 121.377 119.800 0.036 0.000 2.397 81 Q HA 0.680 5.020 4.340 -0.000 0.000 0.275 81 Q C -1.524 174.525 176.000 0.082 0.000 1.090 81 Q CA -0.833 55.012 55.803 0.070 0.000 0.809 81 Q CB 3.423 32.184 28.738 0.039 0.000 1.362 81 Q HN 0.313 nan 8.270 nan 0.000 0.431 82 V N 0.919 120.895 119.914 0.103 0.000 2.525 82 V HA 0.918 5.038 4.120 -0.000 0.000 0.299 82 V C 0.005 176.112 176.094 0.021 0.000 1.034 82 V CA -0.301 62.030 62.300 0.052 0.000 0.863 82 V CB 1.406 33.270 31.823 0.069 0.000 0.999 82 V HN 0.978 nan 8.190 nan 0.000 0.423 83 G N 2.596 111.393 108.800 -0.006 0.000 2.337 83 G HA2 0.291 4.251 3.960 -0.000 0.000 0.298 83 G HA3 0.291 4.251 3.960 -0.000 0.000 0.298 83 G C 0.011 174.907 174.900 -0.007 0.000 1.335 83 G CA 0.007 45.103 45.100 -0.007 0.000 0.875 83 G HN 0.455 nan 8.290 nan 0.000 0.579 84 V N 0.170 120.082 119.914 -0.004 0.000 2.407 84 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 84 V C 1.627 177.724 176.094 0.005 0.000 1.055 84 V CA 2.332 64.633 62.300 0.001 0.000 1.049 84 V CB -0.299 31.526 31.823 0.003 0.000 0.662 84 V HN 0.669 nan 8.190 nan 0.000 0.455 85 D N 0.368 120.771 120.400 0.005 0.000 2.395 85 D HA 0.327 4.967 4.640 -0.000 0.000 0.226 85 D C 0.735 177.040 176.300 0.008 0.000 1.146 85 D CA 0.369 54.373 54.000 0.007 0.000 0.830 85 D CB 0.332 41.136 40.800 0.007 0.000 0.958 85 D HN 0.450 nan 8.370 nan 0.000 0.501 86 A N 0.969 123.794 122.820 0.008 0.000 2.445 86 A HA 0.056 4.376 4.320 -0.000 0.000 0.242 86 A C 0.747 178.336 177.584 0.007 0.000 1.075 86 A CA -0.156 51.887 52.037 0.010 0.000 0.777 86 A CB 0.747 19.753 19.000 0.009 0.000 1.013 86 A HN 0.147 nan 8.150 nan 0.000 0.493 87 E N 0.494 120.699 120.200 0.007 0.000 2.428 87 E HA 0.151 4.501 4.350 -0.000 0.000 0.257 87 E C -0.656 175.947 176.600 0.004 0.000 1.197 87 E CA -0.024 56.379 56.400 0.004 0.000 0.974 87 E CB 0.257 29.959 29.700 0.003 0.000 0.976 87 E HN 0.538 nan 8.360 nan 0.000 0.463 88 I N 2.679 123.251 120.570 0.003 0.000 2.325 88 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 88 I C -0.296 175.823 176.117 0.004 0.000 1.128 88 I CA -0.177 61.125 61.300 0.004 0.000 1.261 88 I CB 0.331 38.333 38.000 0.003 0.000 1.529 88 I HN 0.309 nan 8.210 nan 0.000 0.557 89 A N 5.670 128.492 122.820 0.005 0.000 2.423 89 A HA 0.856 5.176 4.320 -0.000 0.000 0.304 89 A C -2.748 174.840 177.584 0.006 0.000 1.104 89 A CA -1.814 50.225 52.037 0.004 0.000 0.757 89 A CB 1.171 20.171 19.000 0.001 0.000 1.313 89 A HN 0.165 nan 8.150 nan 0.000 0.423 90 P HA 0.295 nan 4.420 nan 0.000 0.266 90 P C 1.028 178.335 177.300 0.011 0.000 1.193 90 P CA 2.130 65.236 63.100 0.010 0.000 0.770 90 P CB 0.624 32.329 31.700 0.008 0.000 0.836 91 G N 0.985 109.796 108.800 0.018 0.000 2.195 91 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 91 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 91 G C 0.261 175.177 174.900 0.027 0.000 0.984 91 G CA -0.249 44.864 45.100 0.022 0.000 0.633 91 G HN 0.553 nan 8.290 nan 0.000 0.525 92 N N 0.473 119.184 118.700 0.018 0.000 2.492 92 N HA 0.668 5.408 4.740 -0.000 0.000 0.289 92 N C -0.366 175.142 175.510 -0.003 0.000 1.133 92 N CA 0.199 53.259 53.050 0.016 0.000 0.961 92 N CB 1.372 39.866 38.487 0.011 0.000 1.186 92 N HN 0.109 nan 8.380 nan 0.000 0.493 93 T N 2.074 116.614 114.554 -0.025 0.000 2.807 93 T HA 0.740 5.090 4.350 -0.000 0.000 0.279 93 T C -0.687 173.952 174.700 -0.103 0.000 0.993 93 T CA -0.640 61.393 62.100 -0.112 0.000 0.970 93 T CB 0.187 68.911 68.868 -0.241 0.000 0.950 93 T HN 0.403 nan 8.240 nan 0.000 0.441 94 L N 0.859 122.021 121.223 -0.102 0.000 2.653 94 L HA 0.706 5.046 4.340 -0.000 0.000 0.257 94 L C -3.034 173.807 176.870 -0.047 0.000 0.969 94 L CA -2.786 52.017 54.840 -0.062 0.000 0.869 94 L CB 1.721 43.767 42.059 -0.022 0.000 1.439 94 L HN 0.265 nan 8.230 nan 0.000 0.414 95 P HA 0.048 nan 4.420 nan 0.000 0.265 95 P C 0.940 178.246 177.300 0.009 0.000 1.187 95 P CA -0.009 63.084 63.100 -0.011 0.000 0.766 95 P CB 1.066 32.764 31.700 -0.002 0.000 0.820 96 L N 2.194 123.415 121.223 -0.004 0.000 2.189 96 L HA -0.284 4.056 4.340 -0.000 0.000 0.214 96 L C 2.572 179.441 176.870 -0.003 0.000 1.097 96 L CA 1.999 56.829 54.840 -0.018 0.000 0.764 96 L CB -0.887 41.131 42.059 -0.069 0.000 0.900 96 L HN 0.435 nan 8.230 nan 0.000 0.436 97 A N -0.245 122.586 122.820 0.018 0.000 1.877 97 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 97 A C 2.069 179.835 177.584 0.304 0.000 1.186 97 A CA 1.397 53.527 52.037 0.156 0.000 0.620 97 A CB -0.296 18.752 19.000 0.079 0.000 0.822 97 A HN 0.356 nan 8.150 nan 0.000 0.443 98 E N 0.033 120.315 120.200 0.137 0.000 2.478 98 E HA 0.013 4.363 4.350 -0.000 0.000 0.198 98 E C 0.171 176.820 176.600 0.082 0.000 1.046 98 E CA 0.171 56.622 56.400 0.085 0.000 0.870 98 E CB -0.218 29.506 29.700 0.041 0.000 0.818 98 E HN 0.479 nan 8.360 nan 0.000 0.527 99 I N 3.773 124.428 120.570 0.141 0.000 2.365 99 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 99 I C -2.121 174.063 176.117 0.112 0.000 1.004 99 I CA -2.623 58.744 61.300 0.111 0.000 1.311 99 I CB 0.739 38.803 38.000 0.107 0.000 1.401 99 I HN -0.254 nan 8.210 nan 0.000 0.491 100 P HA 0.134 nan 4.420 nan 0.000 0.276 100 P C -0.417 176.896 177.300 0.022 0.000 1.235 100 P CA -0.319 62.761 63.100 -0.033 0.000 0.772 100 P CB 0.583 32.266 31.700 -0.029 0.000 0.871 101 E N 1.442 121.640 120.200 -0.002 0.000 2.436 101 E HA 0.201 4.551 4.350 -0.000 0.000 0.262 101 E C 1.200 177.822 176.600 0.037 0.000 1.063 101 E CA 0.548 56.992 56.400 0.073 0.000 0.944 101 E CB -0.236 29.505 29.700 0.068 0.000 0.950 101 E HN 0.792 nan 8.360 nan 0.000 0.444 102 G N 0.869 109.694 108.800 0.043 0.000 2.176 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 102 G C 0.072 174.986 174.900 0.023 0.000 0.979 102 G CA 0.100 45.215 45.100 0.025 0.000 0.641 102 G HN 0.361 nan 8.290 nan 0.000 0.530 103 V N 1.326 121.259 119.914 0.032 0.000 2.472 103 V HA 0.534 4.654 4.120 -0.000 0.000 0.290 103 V C -1.869 174.243 176.094 0.029 0.000 1.037 103 V CA -1.827 60.489 62.300 0.027 0.000 0.908 103 V CB 1.879 33.720 31.823 0.029 0.000 0.985 103 V HN 0.070 nan 8.190 nan 0.000 0.454 104 P HA 0.341 nan 4.420 nan 0.000 0.276 104 P C -0.919 176.399 177.300 0.031 0.000 1.235 104 P CA 0.125 63.240 63.100 0.025 0.000 0.772 104 P CB 0.870 32.582 31.700 0.019 0.000 0.871 105 V N 3.149 123.085 119.914 0.037 0.000 3.040 105 V HA 0.661 4.780 4.120 -0.000 0.000 0.312 105 V C 0.046 176.175 176.094 0.058 0.000 1.115 105 V CA -0.476 61.852 62.300 0.047 0.000 0.998 105 V CB 2.239 34.092 31.823 0.051 0.000 1.042 105 V HN 0.839 nan 8.190 nan 0.000 0.433 106 C N 0.612 119.956 119.300 0.073 0.000 3.171 106 C HA 0.816 5.276 4.460 -0.000 0.000 0.308 106 C C 0.074 175.134 174.990 0.117 0.000 1.334 106 C CA -0.963 58.105 59.018 0.084 0.000 1.473 106 C CB 1.132 28.909 27.740 0.062 0.000 1.866 106 C HN 1.110 nan 8.230 nan 0.000 0.465 107 N N 0.009 118.770 118.700 0.101 0.000 2.671 107 N HA -0.146 4.594 4.740 -0.000 0.000 0.261 107 N C -0.601 175.012 175.510 0.171 0.000 1.053 107 N CA 0.756 53.855 53.050 0.081 0.000 0.732 107 N CB -0.917 37.610 38.487 0.066 0.000 0.887 107 N HN 0.847 nan 8.380 nan 0.000 0.546 108 V N 1.336 121.350 119.914 0.166 0.000 2.498 108 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 108 V C 1.051 177.220 176.094 0.125 0.000 1.048 108 V CA -0.542 61.881 62.300 0.204 0.000 0.967 108 V CB 1.364 33.350 31.823 0.272 0.000 0.988 108 V HN 0.277 nan 8.190 nan 0.000 0.473 109 E N 2.162 122.434 120.200 0.120 0.000 2.383 109 E HA 0.128 4.478 4.350 -0.000 0.000 0.264 109 E C 0.766 177.390 176.600 0.040 0.000 1.050 109 E CA -0.064 56.350 56.400 0.023 0.000 0.896 109 E CB 1.068 30.809 29.700 0.069 0.000 0.982 109 E HN 0.659 nan 8.360 nan 0.000 0.424 110 S N 1.355 117.003 115.700 -0.087 0.000 2.388 110 S HA -0.049 4.421 4.470 -0.000 0.000 0.223 110 S C 0.592 175.241 174.600 0.081 0.000 1.034 110 S CA 0.711 58.945 58.200 0.056 0.000 0.963 110 S CB 0.261 63.395 63.200 -0.109 0.000 0.827 110 S HN 0.538 nan 8.310 nan 0.000 0.481 111 S N 1.790 117.502 115.700 0.021 0.000 2.547 111 S HA 0.573 5.043 4.470 -0.000 0.000 0.281 111 S C -3.234 171.375 174.600 0.016 0.000 1.118 111 S CA -1.563 56.652 58.200 0.025 0.000 0.947 111 S CB 1.891 65.100 63.200 0.015 0.000 1.053 111 S HN 0.140 nan 8.310 nan 0.000 0.482 112 P HA 0.096 nan 4.420 nan 0.000 0.257 112 P C 1.108 178.416 177.300 0.013 0.000 1.153 112 P CA 1.951 65.062 63.100 0.019 0.000 0.762 112 P CB -0.260 31.447 31.700 0.012 0.000 0.743 113 G N 3.858 112.672 108.800 0.023 0.000 2.175 113 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 113 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 113 G C 0.550 175.453 174.900 0.005 0.000 0.982 113 G CA 0.421 45.531 45.100 0.017 0.000 0.641 113 G HN 0.589 nan 8.290 nan 0.000 0.527 114 D N 0.114 120.509 120.400 -0.008 0.000 2.378 114 D HA 0.358 4.998 4.640 -0.000 0.000 0.227 114 D C 1.936 178.199 176.300 -0.063 0.000 1.012 114 D CA 1.161 55.137 54.000 -0.041 0.000 0.905 114 D CB -0.631 40.130 40.800 -0.064 0.000 0.895 114 D HN 1.669 nan 8.370 nan 0.000 0.532 115 G N -1.061 107.721 108.800 -0.030 0.000 2.159 115 G HA2 0.077 4.037 3.960 -0.000 0.000 0.256 115 G HA3 0.077 4.037 3.960 -0.000 0.000 0.256 115 G C 0.703 175.413 174.900 -0.318 0.000 0.977 115 G CA 0.122 45.161 45.100 -0.103 0.000 0.652 115 G HN 1.419 nan 8.290 nan 0.000 0.531 116 G N -1.447 107.232 108.800 -0.201 0.000 3.225 116 G HA2 0.344 4.304 3.960 -0.000 0.000 0.686 116 G HA3 0.344 4.304 3.960 -0.000 0.000 0.686 116 G C 0.063 174.805 174.900 -0.264 0.000 1.105 116 G CA 0.523 45.474 45.100 -0.249 0.000 0.831 116 G HN 0.754 nan 8.290 nan 0.000 0.578 117 K N 0.840 121.040 120.400 -0.334 0.000 2.585 117 K HA 0.228 4.548 4.320 -0.000 0.000 0.198 117 K C 0.829 177.190 176.600 -0.398 0.000 1.403 117 K CA 0.503 56.493 56.287 -0.494 0.000 1.021 117 K CB 0.357 32.323 32.500 -0.890 0.000 1.558 117 K HN 0.455 nan 8.250 nan 0.000 0.524 118 F N 1.825 121.770 119.950 -0.009 0.000 2.377 118 F HA 0.466 4.993 4.527 -0.000 0.000 0.328 118 F C 0.698 176.498 175.800 0.000 0.000 1.094 118 F CA -0.695 57.303 58.000 -0.003 0.000 1.093 118 F CB 0.850 39.852 39.000 0.003 0.000 1.214 118 F HN 0.141 nan 8.300 nan 0.000 0.518 119 A N 2.524 125.470 122.820 0.210 0.000 1.936 119 A HA -0.202 4.118 4.320 -0.000 0.000 0.254 119 A C 0.637 178.260 177.584 0.065 0.000 1.352 119 A CA 0.620 52.723 52.037 0.110 0.000 0.724 119 A CB -1.205 17.857 19.000 0.103 0.000 1.196 119 A HN 0.928 nan 8.150 nan 0.000 0.283 120 R N -0.075 120.447 120.500 0.036 0.000 2.555 120 R HA 0.445 4.785 4.340 -0.000 0.000 0.312 120 R C 0.823 177.118 176.300 -0.009 0.000 0.938 120 R CA 0.370 56.471 56.100 0.002 0.000 1.112 120 R CB 0.348 30.631 30.300 -0.029 0.000 1.535 120 R HN 1.278 nan 8.270 nan 0.000 0.525 121 A N 1.552 124.373 122.820 0.001 0.000 2.272 121 A HA 0.416 4.736 4.320 -0.000 0.000 0.275 121 A C 0.255 177.837 177.584 -0.004 0.000 1.096 121 A CA -0.227 51.806 52.037 -0.007 0.000 0.822 121 A CB 0.451 19.453 19.000 0.004 0.000 1.088 121 A HN 0.150 nan 8.150 nan 0.000 0.495 122 S N -0.009 115.685 115.700 -0.009 0.000 2.673 122 S HA 0.318 4.788 4.470 -0.000 0.000 0.308 122 S C 1.501 176.101 174.600 -0.001 0.000 1.246 122 S CA 1.158 59.353 58.200 -0.008 0.000 1.077 122 S CB -0.259 62.936 63.200 -0.009 0.000 0.814 122 S HN 2.186 nan 8.310 nan 0.000 0.503 123 G N 1.677 110.477 108.800 0.000 0.000 2.205 123 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.269 123 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.269 123 G C 0.403 175.308 174.900 0.008 0.000 0.977 123 G CA 0.590 45.692 45.100 0.003 0.000 0.652 123 G HN 1.299 nan 8.290 nan 0.000 0.539 124 V N -1.809 118.112 119.914 0.012 0.000 3.441 124 V HA 0.874 4.994 4.120 -0.000 0.000 0.300 124 V C -0.008 176.100 176.094 0.022 0.000 1.062 124 V CA -0.145 62.166 62.300 0.017 0.000 1.064 124 V CB 1.636 33.473 31.823 0.022 0.000 1.197 124 V HN 1.575 nan 8.190 nan 0.000 0.451 125 N N -0.924 117.791 118.700 0.025 0.000 3.265 125 N HA 0.669 5.408 4.740 -0.000 0.000 0.235 125 N C -0.999 174.527 175.510 0.027 0.000 1.343 125 N CA -0.143 52.925 53.050 0.030 0.000 0.904 125 N CB 1.244 39.745 38.487 0.024 0.000 1.492 125 N HN 1.197 nan 8.380 nan 0.000 0.504 126 A N 0.092 122.932 122.820 0.034 0.000 2.269 126 A HA 0.773 5.093 4.320 -0.000 0.000 0.327 126 A C -0.807 176.788 177.584 0.018 0.000 1.112 126 A CA -0.344 51.707 52.037 0.022 0.000 0.865 126 A CB 1.257 20.278 19.000 0.035 0.000 1.227 126 A HN 0.709 nan 8.150 nan 0.000 0.498 127 Q N 0.248 120.052 119.800 0.008 0.000 2.303 127 Q HA 0.488 4.828 4.340 -0.000 0.000 0.267 127 Q C -1.704 174.303 176.000 0.012 0.000 1.011 127 Q CA -0.418 55.392 55.803 0.012 0.000 0.740 127 Q CB 1.237 29.979 28.738 0.006 0.000 1.250 127 Q HN 0.656 nan 8.270 nan 0.000 0.458 128 L N 5.633 126.872 121.223 0.026 0.000 2.433 128 L HA 0.239 4.579 4.340 -0.000 0.000 0.275 128 L C -0.559 176.338 176.870 0.046 0.000 1.128 128 L CA 0.770 55.630 54.840 0.033 0.000 0.875 128 L CB 0.059 42.155 42.059 0.061 0.000 1.171 128 L HN 0.967 nan 8.230 nan 0.000 0.463 129 L N 2.580 123.823 121.223 0.033 0.000 2.379 129 L HA 0.253 4.593 4.340 -0.000 0.000 0.190 129 L C 0.627 177.537 176.870 0.066 0.000 1.111 129 L CA 0.186 55.049 54.840 0.039 0.000 0.820 129 L CB -0.338 41.730 42.059 0.016 0.000 1.046 129 L HN 0.496 nan 8.230 nan 0.000 0.485 130 T N -1.162 113.423 114.554 0.051 0.000 2.895 130 T HA 0.446 4.796 4.350 -0.000 0.000 0.283 130 T C -0.903 173.841 174.700 0.073 0.000 1.014 130 T CA -0.361 61.781 62.100 0.071 0.000 1.037 130 T CB 2.022 70.909 68.868 0.031 0.000 1.006 130 T HN 0.041 nan 8.240 nan 0.000 0.468 131 H N 0.457 119.527 119.070 0.001 0.000 2.915 131 H HA 0.786 5.342 4.556 -0.000 0.000 0.298 131 H C -0.223 175.106 175.328 0.002 0.000 1.516 131 H CA -0.169 55.880 56.048 0.002 0.000 1.480 131 H CB 1.317 31.080 29.762 0.002 0.000 1.847 131 H HN 0.653 nan 8.280 nan 0.000 0.806 132 D N -1.647 118.828 120.400 0.125 0.000 3.056 132 D HA -0.010 4.630 4.640 -0.000 0.000 0.303 132 D C -0.058 176.272 176.300 0.051 0.000 1.195 132 D CA -0.456 53.583 54.000 0.064 0.000 0.721 132 D CB 0.561 41.374 40.800 0.022 0.000 1.276 132 D HN 0.574 nan 8.370 nan 0.000 0.452 133 R N 0.000 120.521 120.500 0.034 0.000 2.223 133 R HA 0.218 4.558 4.340 -0.000 0.000 0.198 133 R C 1.339 177.645 176.300 0.011 0.000 0.984 133 R CA 0.479 56.595 56.100 0.027 0.000 1.018 133 R CB 0.289 30.603 30.300 0.024 0.000 0.945 133 R HN 0.285 nan 8.270 nan 0.000 0.479 134 N N -0.304 118.399 118.700 0.005 0.000 2.545 134 N HA 0.026 4.766 4.740 -0.000 0.000 0.190 134 N C -0.126 175.376 175.510 -0.013 0.000 1.043 134 N CA 0.398 53.446 53.050 -0.002 0.000 0.879 134 N CB 1.050 39.537 38.487 0.001 0.000 1.210 134 N HN -0.085 nan 8.380 nan 0.000 0.437 135 V N 0.777 120.679 119.914 -0.020 0.000 2.709 135 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 135 V C -1.499 174.555 176.094 -0.067 0.000 1.062 135 V CA -0.780 61.499 62.300 -0.034 0.000 0.901 135 V CB 1.620 33.430 31.823 -0.022 0.000 1.003 135 V HN 0.176 nan 8.190 nan 0.000 0.425 136 A N 6.163 128.927 122.820 -0.093 0.000 2.267 136 A HA 0.747 5.067 4.320 -0.000 0.000 0.315 136 A C -0.754 176.775 177.584 -0.092 0.000 1.297 136 A CA -0.456 51.487 52.037 -0.156 0.000 0.865 136 A CB 1.169 20.049 19.000 -0.200 0.000 1.165 136 A HN 0.945 nan 8.150 nan 0.000 0.513 137 V N 3.987 123.858 119.914 -0.072 0.000 2.385 137 V HA 0.331 4.451 4.120 -0.000 0.000 0.269 137 V C -0.028 176.041 176.094 -0.042 0.000 1.043 137 V CA -0.161 62.111 62.300 -0.046 0.000 0.906 137 V CB 1.017 32.824 31.823 -0.028 0.000 0.995 137 V HN 0.607 nan 8.190 nan 0.000 0.467 138 V N 5.130 125.014 119.914 -0.050 0.000 2.628 138 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 138 V C -0.010 176.047 176.094 -0.062 0.000 1.045 138 V CA -1.048 61.225 62.300 -0.045 0.000 0.905 138 V CB 2.043 33.841 31.823 -0.042 0.000 0.997 138 V HN 0.830 nan 8.190 nan 0.000 0.436 139 K N 4.777 125.150 120.400 -0.045 0.000 2.281 139 K HA 0.562 4.882 4.320 -0.000 0.000 0.272 139 K C -0.721 175.846 176.600 -0.055 0.000 1.048 139 K CA -0.493 55.764 56.287 -0.050 0.000 0.898 139 K CB 0.597 33.080 32.500 -0.029 0.000 1.128 139 K HN 0.595 nan 8.250 nan 0.000 0.460 140 L N 5.767 126.935 121.223 -0.091 0.000 2.466 140 L HA 0.211 4.551 4.340 -0.000 0.000 0.257 140 L C -1.092 175.752 176.870 -0.044 0.000 1.189 140 L CA -1.835 52.952 54.840 -0.088 0.000 0.813 140 L CB 0.382 42.333 42.059 -0.179 0.000 1.118 140 L HN 0.580 nan 8.230 nan 0.000 0.471 141 P HA -0.173 nan 4.420 nan 0.000 0.220 141 P C 1.309 178.604 177.300 -0.008 0.000 1.144 141 P CA 1.373 64.471 63.100 -0.004 0.000 0.800 141 P CB 0.038 31.746 31.700 0.014 0.000 0.772 142 S N -1.511 114.178 115.700 -0.017 0.000 2.515 142 S HA 0.154 4.624 4.470 -0.000 0.000 0.231 142 S C 1.736 176.325 174.600 -0.019 0.000 0.987 142 S CA 0.934 59.125 58.200 -0.014 0.000 0.936 142 S CB -1.179 62.010 63.200 -0.019 0.000 0.766 142 S HN 0.325 nan 8.310 nan 0.000 0.528 143 G N 0.822 109.605 108.800 -0.028 0.000 2.179 143 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 143 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 143 G C -0.173 174.704 174.900 -0.037 0.000 0.990 143 G CA 0.105 45.189 45.100 -0.026 0.000 0.646 143 G HN 0.803 nan 8.290 nan 0.000 0.517 144 E N 0.771 120.939 120.200 -0.054 0.000 2.366 144 E HA 0.494 4.844 4.350 -0.000 0.000 0.266 144 E C 0.488 177.041 176.600 -0.077 0.000 1.051 144 E CA -0.660 55.701 56.400 -0.065 0.000 0.884 144 E CB 0.239 29.889 29.700 -0.084 0.000 1.006 144 E HN 0.104 nan 8.360 nan 0.000 0.417 145 M N 3.799 123.360 119.600 -0.065 0.000 2.077 145 M HA 0.240 4.720 4.480 -0.000 0.000 0.348 145 M C -0.521 175.730 176.300 -0.082 0.000 1.252 145 M CA -0.508 54.754 55.300 -0.063 0.000 1.096 145 M CB 0.357 32.933 32.600 -0.041 0.000 1.568 145 M HN 0.306 nan 8.290 nan 0.000 0.456 146 K N 3.421 123.756 120.400 -0.108 0.000 2.235 146 K HA 0.424 4.744 4.320 -0.000 0.000 0.266 146 K C -0.661 175.890 176.600 -0.082 0.000 0.980 146 K CA -0.282 55.929 56.287 -0.127 0.000 0.849 146 K CB 1.071 33.427 32.500 -0.241 0.000 1.098 146 K HN 0.476 nan 8.250 nan 0.000 0.445 147 R N 4.341 124.807 120.500 -0.057 0.000 2.234 147 R HA 0.407 4.747 4.340 -0.000 0.000 0.324 147 R C -0.498 175.789 176.300 -0.022 0.000 1.054 147 R CA -0.380 55.698 56.100 -0.037 0.000 0.912 147 R CB 0.467 30.752 30.300 -0.025 0.000 1.030 147 R HN 0.438 nan 8.270 nan 0.000 0.455 148 L N 1.152 122.363 121.223 -0.021 0.000 2.354 148 L HA 0.309 4.649 4.340 -0.000 0.000 0.264 148 L C -0.072 176.792 176.870 -0.010 0.000 1.008 148 L CA -1.112 53.730 54.840 0.005 0.000 0.819 148 L CB 2.065 44.140 42.059 0.028 0.000 1.339 148 L HN 0.524 nan 8.230 nan 0.000 0.420 149 D N 3.677 124.081 120.400 0.006 0.000 2.450 149 D HA 0.024 4.664 4.640 -0.000 0.000 0.247 149 D C -1.595 174.693 176.300 -0.019 0.000 1.162 149 D CA -1.125 52.873 54.000 -0.004 0.000 0.879 149 D CB 1.590 42.395 40.800 0.008 0.000 1.163 149 D HN 0.270 nan 8.370 nan 0.000 0.472 150 P HA -0.159 nan 4.420 nan 0.000 0.229 150 P C 0.912 178.194 177.300 -0.030 0.000 1.150 150 P CA 0.698 63.757 63.100 -0.068 0.000 0.765 150 P CB 0.495 32.148 31.700 -0.079 0.000 0.783 151 Q N -0.529 119.264 119.800 -0.011 0.000 2.389 151 Q HA 0.038 4.378 4.340 -0.000 0.000 0.204 151 Q C 0.342 176.344 176.000 0.004 0.000 0.944 151 Q CA 0.157 55.959 55.803 -0.001 0.000 0.908 151 Q CB -1.073 27.666 28.738 0.002 0.000 1.002 151 Q HN 0.168 nan 8.270 nan 0.000 0.493 152 C N 2.607 121.914 119.300 0.011 0.000 2.638 152 C HA 0.159 4.619 4.460 -0.000 0.000 0.410 152 C C 0.570 175.574 174.990 0.024 0.000 1.404 152 C CA -0.445 58.592 59.018 0.030 0.000 1.651 152 C CB -0.869 26.903 27.740 0.053 0.000 2.495 152 C HN 0.353 nan 8.230 nan 0.000 0.606 153 R N 2.223 122.736 120.500 0.022 0.000 2.615 153 R HA 0.622 4.962 4.340 -0.000 0.000 0.270 153 R C 0.055 176.346 176.300 -0.016 0.000 1.081 153 R CA -0.045 56.031 56.100 -0.040 0.000 1.154 153 R CB 0.583 30.811 30.300 -0.119 0.000 1.063 153 R HN 0.854 nan 8.270 nan 0.000 0.519 154 A N 0.685 123.448 122.820 -0.095 0.000 2.602 154 A HA 0.537 4.857 4.320 -0.000 0.000 0.290 154 A C -1.107 176.440 177.584 -0.061 0.000 1.114 154 A CA -0.676 51.364 52.037 0.006 0.000 0.683 154 A CB 2.104 21.137 19.000 0.055 0.000 1.281 154 A HN 0.527 nan 8.150 nan 0.000 0.416 155 T N 1.320 115.903 114.554 0.047 0.000 2.797 155 T HA 0.538 4.888 4.350 -0.000 0.000 0.279 155 T C -0.086 174.639 174.700 0.042 0.000 0.991 155 T CA -0.084 62.040 62.100 0.041 0.000 0.979 155 T CB 0.609 69.546 68.868 0.114 0.000 0.943 155 T HN 0.441 nan 8.240 nan 0.000 0.444 156 I N 3.088 123.674 120.570 0.026 0.000 2.556 156 I HA 0.504 4.674 4.170 -0.000 0.000 0.284 156 I C 1.133 177.267 176.117 0.028 0.000 1.114 156 I CA 0.635 61.951 61.300 0.026 0.000 1.418 156 I CB 0.202 38.213 38.000 0.018 0.000 1.394 156 I HN 0.928 nan 8.210 nan 0.000 0.552 157 G N 4.406 113.222 108.800 0.027 0.000 2.408 157 G HA2 0.085 4.044 3.960 -0.000 0.000 0.682 157 G HA3 0.085 4.044 3.960 -0.000 0.000 0.682 157 G C -0.940 173.976 174.900 0.026 0.000 1.303 157 G CA -0.538 44.576 45.100 0.024 0.000 0.966 157 G HN 0.800 nan 8.290 nan 0.000 0.560 158 V N -1.799 118.128 119.914 0.021 0.000 2.713 158 V HA 0.850 4.970 4.120 -0.000 0.000 0.307 158 V C 1.069 177.174 176.094 0.019 0.000 1.052 158 V CA -0.914 61.399 62.300 0.021 0.000 0.967 158 V CB 1.477 33.309 31.823 0.015 0.000 1.019 158 V HN 1.376 nan 8.190 nan 0.000 0.459 159 V N 3.029 122.954 119.914 0.019 0.000 2.763 159 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 159 V C 1.478 177.576 176.094 0.006 0.000 1.059 159 V CA 0.927 63.235 62.300 0.013 0.000 1.138 159 V CB 0.456 32.285 31.823 0.009 0.000 0.940 159 V HN 1.295 nan 8.190 nan 0.000 0.489 160 G N 2.323 111.124 108.800 0.002 0.000 2.667 160 G HA2 0.447 4.407 3.960 -0.000 0.000 0.250 160 G HA3 0.447 4.407 3.960 -0.000 0.000 0.250 160 G C 1.030 175.929 174.900 -0.003 0.000 1.212 160 G CA 0.178 45.278 45.100 0.000 0.000 0.874 160 G HN 1.924 nan 8.290 nan 0.000 0.561 161 G N -1.554 107.245 108.800 -0.001 0.000 2.143 161 G HA2 0.100 4.060 3.960 -0.000 0.000 0.249 161 G HA3 0.100 4.060 3.960 -0.000 0.000 0.249 161 G C 0.916 175.813 174.900 -0.006 0.000 0.981 161 G CA 0.603 45.702 45.100 -0.002 0.000 0.665 161 G HN 1.733 nan 8.290 nan 0.000 0.528 162 G N -1.142 107.655 108.800 -0.005 0.000 2.562 162 G HA2 0.471 4.431 3.960 -0.000 0.000 0.233 162 G HA3 0.471 4.431 3.960 -0.000 0.000 0.233 162 G C 1.570 176.463 174.900 -0.011 0.000 1.266 162 G CA 1.577 46.674 45.100 -0.006 0.000 0.852 162 G HN 1.954 nan 8.290 nan 0.000 0.581 163 G N 0.655 109.446 108.800 -0.014 0.000 2.176 163 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 163 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 163 G C 1.373 176.251 174.900 -0.036 0.000 0.979 163 G CA 1.013 46.100 45.100 -0.022 0.000 0.641 163 G HN 0.912 nan 8.290 nan 0.000 0.530 164 R N 0.100 120.578 120.500 -0.036 0.000 2.103 164 R HA -0.107 4.233 4.340 -0.000 0.000 0.242 164 R C 2.389 178.633 176.300 -0.093 0.000 1.142 164 R CA 2.288 58.354 56.100 -0.057 0.000 0.960 164 R CB -0.595 29.681 30.300 -0.040 0.000 0.858 164 R HN 0.367 nan 8.270 nan 0.000 0.439 165 T N 1.046 115.560 114.554 -0.066 0.000 3.051 165 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 165 T C 0.689 175.343 174.700 -0.077 0.000 1.127 165 T CA 1.201 63.260 62.100 -0.069 0.000 1.107 165 T CB -0.178 68.677 68.868 -0.022 0.000 0.898 165 T HN 0.356 nan 8.240 nan 0.000 0.517 166 D N 0.929 121.289 120.400 -0.067 0.000 2.264 166 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 166 D C 0.967 177.224 176.300 -0.072 0.000 0.966 166 D CA 0.855 54.822 54.000 -0.055 0.000 0.864 166 D CB 0.130 40.906 40.800 -0.040 0.000 0.933 166 D HN 0.364 nan 8.370 nan 0.000 0.499 167 K N 1.852 122.183 120.400 -0.115 0.000 2.213 167 K HA 0.246 4.566 4.320 -0.000 0.000 0.270 167 K C -2.453 174.030 176.600 -0.195 0.000 1.002 167 K CA -1.663 54.546 56.287 -0.129 0.000 0.868 167 K CB 1.652 34.072 32.500 -0.133 0.000 1.093 167 K HN -0.148 nan 8.250 nan 0.000 0.454 168 P HA 0.022 nan 4.420 nan 0.000 0.271 168 P C 0.133 177.368 177.300 -0.109 0.000 1.218 168 P CA -0.107 62.942 63.100 -0.085 0.000 0.780 168 P CB 0.485 32.189 31.700 0.007 0.000 0.901 169 F N 1.161 121.121 119.950 0.017 0.000 2.269 169 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 169 F C 2.201 178.018 175.800 0.029 0.000 1.082 169 F CA 1.209 59.218 58.000 0.017 0.000 1.360 169 F CB -0.327 38.678 39.000 0.008 0.000 1.041 169 F HN 0.088 nan 8.300 nan 0.000 0.512 170 V N -1.842 118.193 119.914 0.201 0.000 0.449 170 V HA -0.422 3.698 4.120 -0.000 0.000 0.092 170 V C 0.250 176.426 176.094 0.136 0.000 2.531 170 V CA 2.245 64.623 62.300 0.131 0.000 3.708 170 V CB -1.584 30.292 31.823 0.087 0.000 0.981 170 V HN 0.486 nan 8.190 nan 0.000 1.031 171 K N -0.272 120.224 120.400 0.160 0.000 2.477 171 K HA 0.916 5.236 4.320 -0.000 0.000 0.255 171 K C 0.707 177.393 176.600 0.143 0.000 0.952 171 K CA -0.190 56.177 56.287 0.134 0.000 0.826 171 K CB 2.497 35.060 32.500 0.105 0.000 1.331 171 K HN 0.370 nan 8.250 nan 0.000 0.437 172 A N 2.150 125.060 122.820 0.150 0.000 1.892 172 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 172 A C 2.105 179.789 177.584 0.168 0.000 1.188 172 A CA 2.410 54.587 52.037 0.233 0.000 0.631 172 A CB -1.701 17.448 19.000 0.248 0.000 0.822 172 A HN 1.004 nan 8.150 nan 0.000 0.447 173 G N -0.042 108.818 108.800 0.101 0.000 2.505 173 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.220 173 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.220 173 G C 1.391 176.307 174.900 0.027 0.000 1.145 173 G CA 1.408 46.516 45.100 0.013 0.000 0.761 173 G HN 0.568 nan 8.290 nan 0.000 0.571 174 N N 0.352 119.130 118.700 0.130 0.000 2.188 174 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 174 N C 2.102 177.638 175.510 0.044 0.000 1.018 174 N CA 0.691 53.872 53.050 0.219 0.000 0.858 174 N CB -0.234 38.441 38.487 0.314 0.000 0.989 174 N HN 0.157 nan 8.380 nan 0.000 0.426 175 K N 0.589 120.811 120.400 -0.295 0.000 2.057 175 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 175 K C 1.861 177.918 176.600 -0.905 0.000 1.049 175 K CA 0.985 56.722 56.287 -0.917 0.000 0.931 175 K CB -0.557 31.288 32.500 -1.092 0.000 0.714 175 K HN 0.374 nan 8.250 nan 0.000 0.440 176 H N 0.424 118.973 119.070 -0.869 0.000 2.267 176 H HA -0.193 4.363 4.556 -0.000 0.000 0.291 176 H C 2.050 177.119 175.328 -0.432 0.000 1.094 176 H CA 2.467 58.119 56.048 -0.659 0.000 1.227 176 H CB -0.079 29.456 29.762 -0.379 0.000 1.351 176 H HN 0.322 nan 8.280 nan 0.000 0.483 177 H N 0.101 119.172 119.070 0.002 0.000 2.387 177 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 177 H C 2.373 177.650 175.328 -0.084 0.000 1.099 177 H CA 1.523 57.579 56.048 0.013 0.000 1.315 177 H CB -0.195 29.619 29.762 0.086 0.000 1.380 177 H HN 0.453 nan 8.280 nan 0.000 0.513 178 K N 0.224 120.606 120.400 -0.030 0.000 2.007 178 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 178 K C 2.124 178.638 176.600 -0.143 0.000 1.047 178 K CA 0.909 57.175 56.287 -0.036 0.000 0.937 178 K CB 0.042 32.539 32.500 -0.005 0.000 0.718 178 K HN -0.024 nan 8.250 nan 0.000 0.438 179 M N 1.737 121.131 119.600 -0.343 0.000 2.195 179 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 179 M C 1.840 178.024 176.300 -0.193 0.000 1.066 179 M CA 1.589 56.694 55.300 -0.325 0.000 1.089 179 M CB -0.230 32.040 32.600 -0.551 0.000 1.377 179 M HN 0.046 nan 8.290 nan 0.000 0.411 180 K N -0.787 119.481 120.400 -0.221 0.000 2.442 180 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 180 K C 0.963 177.537 176.600 -0.044 0.000 1.042 180 K CA 1.087 57.291 56.287 -0.139 0.000 0.958 180 K CB 0.010 32.423 32.500 -0.145 0.000 0.766 180 K HN 0.338 nan 8.250 nan 0.000 0.474 181 A N 0.691 123.506 122.820 -0.007 0.000 2.500 181 A HA 0.206 4.526 4.320 -0.000 0.000 0.267 181 A C -0.169 177.491 177.584 0.127 0.000 1.290 181 A CA -0.378 51.703 52.037 0.074 0.000 0.928 181 A CB 0.206 19.274 19.000 0.113 0.000 1.066 181 A HN 0.008 nan 8.150 nan 0.000 0.516 182 R N -1.504 119.032 120.500 0.059 0.000 2.867 182 R HA 0.472 4.812 4.340 -0.000 0.000 0.268 182 R C 0.054 176.390 176.300 0.060 0.000 1.014 182 R CA -0.337 55.817 56.100 0.090 0.000 0.946 182 R CB 1.065 31.391 30.300 0.043 0.000 1.208 182 R HN 0.132 nan 8.270 nan 0.000 0.477 183 G N 0.894 109.747 108.800 0.087 0.000 3.209 183 G HA2 0.316 4.276 3.960 -0.000 0.000 0.274 183 G HA3 0.316 4.276 3.960 -0.000 0.000 0.274 183 G C -0.638 174.317 174.900 0.092 0.000 0.850 183 G CA 0.262 45.409 45.100 0.079 0.000 1.907 183 G HN 0.297 nan 8.290 nan 0.000 0.591 184 T N 0.191 114.785 114.554 0.067 0.000 2.923 184 T HA 0.385 4.735 4.350 -0.000 0.000 0.311 184 T C -0.699 174.038 174.700 0.062 0.000 1.183 184 T CA -0.821 61.336 62.100 0.095 0.000 1.020 184 T CB 2.365 71.282 68.868 0.082 0.000 1.165 184 T HN 0.348 nan 8.240 nan 0.000 0.482 185 K N 1.587 122.043 120.400 0.093 0.000 2.227 185 K HA 0.570 4.890 4.320 -0.000 0.000 0.280 185 K C -1.687 175.002 176.600 0.148 0.000 1.041 185 K CA -0.579 55.713 56.287 0.007 0.000 0.905 185 K CB 0.608 33.097 32.500 -0.019 0.000 1.068 185 K HN 0.667 nan 8.250 nan 0.000 0.470 186 W N 6.759 128.003 121.300 -0.093 0.000 3.296 186 W HA 0.444 5.104 4.660 -0.000 0.000 0.314 186 W C -2.305 174.169 176.519 -0.075 0.000 1.238 186 W CA -1.409 55.889 57.345 -0.078 0.000 1.193 186 W CB 1.111 30.509 29.460 -0.103 0.000 1.383 186 W HN 0.637 nan 8.180 nan 0.000 0.545 187 P HA 0.322 nan 4.420 nan 0.000 0.286 187 P C -1.188 175.771 177.300 -0.567 0.000 1.293 187 P CA -0.148 62.089 63.100 -1.438 0.000 0.770 187 P CB 0.831 31.672 31.700 -1.431 0.000 1.206 188 N N -0.630 117.801 118.700 -0.448 0.000 2.407 188 N HA 0.294 5.034 4.740 -0.000 0.000 0.277 188 N C -0.754 174.662 175.510 -0.157 0.000 0.995 188 N CA -0.440 52.496 53.050 -0.189 0.000 0.903 188 N CB 1.971 40.413 38.487 -0.076 0.000 1.218 188 N HN 0.090 nan 8.380 nan 0.000 0.487 189 V N 2.653 122.496 119.914 -0.118 0.000 2.465 189 V HA 0.294 4.414 4.120 -0.000 0.000 0.279 189 V C 0.820 176.859 176.094 -0.092 0.000 1.045 189 V CA -0.684 61.556 62.300 -0.100 0.000 0.938 189 V CB 0.929 32.701 31.823 -0.085 0.000 0.986 189 V HN 0.474 nan 8.190 nan 0.000 0.467 190 R N 2.933 123.385 120.500 -0.080 0.000 2.491 190 R HA 0.251 4.591 4.340 -0.000 0.000 0.283 190 R C 1.588 177.804 176.300 -0.139 0.000 1.072 190 R CA 0.572 56.624 56.100 -0.079 0.000 1.048 190 R CB 0.466 30.745 30.300 -0.035 0.000 0.983 190 R HN 0.949 nan 8.270 nan 0.000 0.450 191 G N 1.556 110.195 108.800 -0.269 0.000 2.469 191 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 191 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 191 G C 1.094 175.907 174.900 -0.145 0.000 1.150 191 G CA 0.562 45.310 45.100 -0.585 0.000 0.763 191 G HN 0.430 nan 8.290 nan 0.000 0.561 192 V N 1.105 121.032 119.914 0.021 0.000 3.241 192 V HA 0.085 4.205 4.120 -0.000 0.000 0.269 192 V C 2.715 178.821 176.094 0.020 0.000 1.151 192 V CA 1.427 63.761 62.300 0.056 0.000 1.158 192 V CB -0.178 31.665 31.823 0.034 0.000 0.764 192 V HN 0.494 nan 8.190 nan 0.000 0.508 193 A N -1.304 121.509 122.820 -0.010 0.000 2.308 193 A HA 0.394 4.714 4.320 -0.000 0.000 0.217 193 A C 1.110 178.690 177.584 -0.007 0.000 1.216 193 A CA 0.058 52.089 52.037 -0.009 0.000 0.864 193 A CB -0.029 18.956 19.000 -0.025 0.000 0.902 193 A HN 0.464 nan 8.150 nan 0.000 0.499 194 M N -0.347 119.251 119.600 -0.004 0.000 2.531 194 M HA 0.299 4.779 4.480 -0.000 0.000 0.262 194 M C -0.332 175.989 176.300 0.035 0.000 1.168 194 M CA -0.714 54.593 55.300 0.012 0.000 0.926 194 M CB 0.166 32.776 32.600 0.016 0.000 1.445 194 M HN 0.053 nan 8.290 nan 0.000 0.531 195 N N -0.008 118.715 118.700 0.038 0.000 2.508 195 N HA 0.314 5.054 4.740 -0.000 0.000 0.285 195 N C 0.493 176.035 175.510 0.053 0.000 1.144 195 N CA 0.003 53.075 53.050 0.038 0.000 0.978 195 N CB 1.512 40.015 38.487 0.027 0.000 1.180 195 N HN 0.743 nan 8.380 nan 0.000 0.484 196 A N 1.370 124.217 122.820 0.044 0.000 1.903 196 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 196 A C 2.081 179.686 177.584 0.035 0.000 1.191 196 A CA 1.895 53.958 52.037 0.044 0.000 0.638 196 A CB -0.890 18.127 19.000 0.028 0.000 0.823 196 A HN 0.505 nan 8.150 nan 0.000 0.451 197 V N 0.216 120.146 119.914 0.026 0.000 2.568 197 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 197 V C 1.463 177.568 176.094 0.019 0.000 1.072 197 V CA 2.742 65.051 62.300 0.016 0.000 1.084 197 V CB -0.574 31.257 31.823 0.013 0.000 0.676 197 V HN 0.581 nan 8.190 nan 0.000 0.469 198 D N -1.940 118.485 120.400 0.042 0.000 2.366 198 D HA 0.164 4.804 4.640 -0.000 0.000 0.205 198 D C 0.383 176.748 176.300 0.109 0.000 1.022 198 D CA 0.479 54.514 54.000 0.058 0.000 0.868 198 D CB 0.347 41.184 40.800 0.060 0.000 0.953 198 D HN 0.710 nan 8.370 nan 0.000 0.514 199 H N -1.395 117.662 119.070 -0.022 0.000 3.112 199 H HA 0.136 4.692 4.556 -0.000 0.000 0.347 199 H C -2.151 173.157 175.328 -0.034 0.000 1.188 199 H CA -0.915 55.104 56.048 -0.050 0.000 1.240 199 H CB 2.172 31.908 29.762 -0.044 0.000 1.920 199 H HN -0.331 nan 8.280 nan 0.000 0.535 200 P HA -0.124 nan 4.420 nan 0.000 0.223 200 P C 0.772 178.220 177.300 0.245 0.000 1.144 200 P CA 1.364 64.380 63.100 -0.138 0.000 0.783 200 P CB 0.134 31.658 31.700 -0.294 0.000 0.771 201 F N -0.497 119.627 119.950 0.290 0.000 2.749 201 F HA 0.222 4.749 4.527 -0.000 0.000 0.300 201 F C 1.848 177.695 175.800 0.078 0.000 1.103 201 F CA -0.653 57.457 58.000 0.185 0.000 1.342 201 F CB 0.188 39.318 39.000 0.217 0.000 1.098 201 F HN -0.091 nan 8.300 nan 0.000 0.586 202 G N 0.540 109.517 108.800 0.295 0.000 2.636 202 G HA2 0.417 4.377 3.960 -0.000 0.000 0.246 202 G HA3 0.417 4.377 3.960 -0.000 0.000 0.246 202 G C 0.259 175.202 174.900 0.070 0.000 1.216 202 G CA 0.470 45.656 45.100 0.143 0.000 0.854 202 G HN 0.468 nan 8.290 nan 0.000 0.572 203 G N -1.577 107.250 108.800 0.044 0.000 2.685 203 G HA2 0.568 4.528 3.960 -0.000 0.000 0.387 203 G HA3 0.568 4.528 3.960 -0.000 0.000 0.387 203 G C 0.466 175.376 174.900 0.018 0.000 1.324 203 G CA 0.373 45.489 45.100 0.027 0.000 0.878 203 G HN 2.948 nan 8.290 nan 0.000 0.527 204 G N -2.251 106.568 108.800 0.032 0.000 2.663 204 G HA2 0.464 4.424 3.960 -0.000 0.000 0.686 204 G HA3 0.464 4.424 3.960 -0.000 0.000 0.686 204 G C 1.236 176.184 174.900 0.080 0.000 1.246 204 G CA 0.783 45.926 45.100 0.073 0.000 0.795 204 G HN 2.400 nan 8.290 nan 0.000 0.627 205 G N -0.137 108.716 108.800 0.089 0.000 2.572 205 G HA2 0.405 4.365 3.960 -0.000 0.000 0.216 205 G HA3 0.405 4.365 3.960 -0.000 0.000 0.216 205 G C 0.800 175.731 174.900 0.052 0.000 1.133 205 G CA 1.499 46.632 45.100 0.055 0.000 0.791 205 G HN 1.202 nan 8.290 nan 0.000 0.538 206 R N -0.971 119.582 120.500 0.088 0.000 2.817 206 R HA 0.506 4.846 4.340 -0.000 0.000 0.268 206 R C -1.340 175.058 176.300 0.164 0.000 1.027 206 R CA -0.880 55.263 56.100 0.071 0.000 0.928 206 R CB 0.925 31.224 30.300 -0.001 0.000 1.228 206 R HN -0.014 nan 8.270 nan 0.000 0.469 207 Q N 1.190 121.057 119.800 0.113 0.000 2.314 207 Q HA 0.266 4.606 4.340 -0.000 0.000 0.257 207 Q C -1.148 174.967 176.000 0.191 0.000 0.975 207 Q CA -0.145 55.733 55.803 0.126 0.000 0.933 207 Q CB 0.876 29.646 28.738 0.055 0.000 1.195 207 Q HN 0.786 nan 8.270 nan 0.000 0.426 208 H N -0.030 119.010 119.070 -0.050 0.000 3.081 208 H HA 0.390 4.946 4.556 -0.000 0.000 0.322 208 H C -3.053 172.186 175.328 -0.147 0.000 1.266 208 H CA -1.988 54.002 56.048 -0.096 0.000 1.279 208 H CB 0.710 30.426 29.762 -0.078 0.000 1.954 208 H HN 0.304 nan 8.280 nan 0.000 0.530 209 P HA 0.080 nan 4.420 nan 0.000 0.272 209 P C 0.742 177.761 177.300 -0.468 0.000 1.223 209 P CA 0.330 63.044 63.100 -0.643 0.000 0.784 209 P CB 1.525 32.535 31.700 -1.150 0.000 0.923 210 G N 2.932 111.550 108.800 -0.304 0.000 2.434 210 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.214 210 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.214 210 G C 0.600 175.444 174.900 -0.094 0.000 1.202 210 G CA 0.652 45.639 45.100 -0.188 0.000 0.788 210 G HN 0.484 nan 8.290 nan 0.000 0.539 211 K N 0.123 120.498 120.400 -0.042 0.000 2.380 211 K HA 0.406 4.726 4.320 -0.000 0.000 0.243 211 K C -2.515 174.068 176.600 -0.028 0.000 1.071 211 K CA -1.777 54.508 56.287 -0.002 0.000 0.942 211 K CB 0.801 33.332 32.500 0.051 0.000 1.324 211 K HN -0.034 nan 8.250 nan 0.000 0.517 212 P HA 0.101 nan 4.420 nan 0.000 0.275 212 P C -0.629 176.707 177.300 0.060 0.000 1.228 212 P CA -0.110 62.995 63.100 0.008 0.000 0.786 212 P CB 0.855 32.568 31.700 0.021 0.000 0.927 213 K N 0.297 120.727 120.400 0.051 0.000 2.283 213 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 213 K C 0.609 177.319 176.600 0.183 0.000 1.048 213 K CA 0.686 57.085 56.287 0.186 0.000 0.948 213 K CB -0.094 32.488 32.500 0.136 0.000 0.742 213 K HN 0.370 nan 8.250 nan 0.000 0.458 214 S N 1.645 117.407 115.700 0.104 0.000 2.455 214 S HA 0.157 4.627 4.470 -0.000 0.000 0.278 214 S C -0.231 174.410 174.600 0.069 0.000 1.216 214 S CA -0.478 57.768 58.200 0.077 0.000 1.055 214 S CB 0.333 63.564 63.200 0.051 0.000 0.939 214 S HN 0.106 nan 8.310 nan 0.000 0.494 215 I N 3.080 123.686 120.570 0.059 0.000 2.525 215 I HA 0.394 4.564 4.170 -0.000 0.000 0.301 215 I C 0.413 176.543 176.117 0.021 0.000 0.992 215 I CA -0.198 61.125 61.300 0.038 0.000 1.162 215 I CB 1.765 39.778 38.000 0.022 0.000 1.332 215 I HN 0.561 nan 8.210 nan 0.000 0.458 216 S N 5.818 121.526 115.700 0.014 0.000 2.568 216 S HA 0.137 4.607 4.470 -0.000 0.000 0.282 216 S C 1.442 176.043 174.600 0.002 0.000 1.338 216 S CA -0.107 58.098 58.200 0.008 0.000 1.045 216 S CB 0.574 63.777 63.200 0.005 0.000 0.873 216 S HN 0.706 nan 8.310 nan 0.000 0.516 217 R N 2.419 122.921 120.500 0.003 0.000 2.105 217 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 217 R C 1.189 177.486 176.300 -0.005 0.000 1.135 217 R CA 1.491 57.591 56.100 -0.000 0.000 0.967 217 R CB -0.955 29.346 30.300 0.002 0.000 0.861 217 R HN 0.705 nan 8.270 nan 0.000 0.442 218 N N 0.611 119.308 118.700 -0.005 0.000 2.515 218 N HA -0.022 4.718 4.740 -0.000 0.000 0.185 218 N C 0.250 175.752 175.510 -0.013 0.000 1.109 218 N CA 0.405 53.450 53.050 -0.008 0.000 0.903 218 N CB -0.071 38.413 38.487 -0.006 0.000 0.969 218 N HN 0.104 nan 8.380 nan 0.000 0.450 219 A N 2.926 125.737 122.820 -0.015 0.000 2.540 219 A HA 0.160 4.480 4.320 -0.000 0.000 0.239 219 A C -1.797 175.768 177.584 -0.031 0.000 1.061 219 A CA -0.680 51.343 52.037 -0.024 0.000 0.758 219 A CB -0.179 18.804 19.000 -0.028 0.000 0.991 219 A HN 0.066 nan 8.150 nan 0.000 0.502 220 P HA 0.267 nan 4.420 nan 0.000 0.274 220 P C -2.785 174.483 177.300 -0.053 0.000 1.237 220 P CA -1.492 61.584 63.100 -0.040 0.000 0.793 220 P CB 0.172 31.850 31.700 -0.038 0.000 0.977 221 P HA 0.068 nan 4.420 nan 0.000 0.271 221 P C 0.827 178.080 177.300 -0.078 0.000 1.216 221 P CA 0.834 63.895 63.100 -0.065 0.000 0.776 221 P CB 0.270 31.935 31.700 -0.058 0.000 0.881 222 G N 2.930 111.669 108.800 -0.101 0.000 2.307 222 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.210 222 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.210 222 G C 1.073 175.878 174.900 -0.160 0.000 1.005 222 G CA 0.232 45.261 45.100 -0.118 0.000 0.634 222 G HN 0.628 nan 8.290 nan 0.000 0.496 223 R N 0.740 121.157 120.500 -0.139 0.000 2.394 223 R HA 0.273 4.613 4.340 -0.000 0.000 0.220 223 R C 0.824 177.032 176.300 -0.154 0.000 0.887 223 R CA 0.346 56.354 56.100 -0.153 0.000 1.034 223 R CB 0.151 30.393 30.300 -0.096 0.000 1.179 223 R HN 0.168 nan 8.270 nan 0.000 0.561 224 K N 2.363 122.690 120.400 -0.122 0.000 2.262 224 K HA 0.154 4.474 4.320 -0.000 0.000 0.288 224 K C -0.794 175.731 176.600 -0.126 0.000 1.090 224 K CA -0.179 56.050 56.287 -0.095 0.000 0.918 224 K CB 0.604 33.068 32.500 -0.061 0.000 1.139 224 K HN 0.096 nan 8.250 nan 0.000 0.462 225 V N 0.105 119.924 119.914 -0.158 0.000 3.232 225 V HA 0.858 4.978 4.120 -0.000 0.000 0.303 225 V C 0.196 176.216 176.094 -0.124 0.000 1.311 225 V CA -0.045 62.141 62.300 -0.190 0.000 1.061 225 V CB 0.954 32.538 31.823 -0.398 0.000 1.085 225 V HN 0.903 nan 8.190 nan 0.000 0.447 226 G N 1.092 109.866 108.800 -0.043 0.000 2.496 226 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.243 226 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.243 226 G C -0.815 174.161 174.900 0.127 0.000 1.176 226 G CA 0.334 45.543 45.100 0.182 0.000 0.940 226 G HN 1.230 nan 8.290 nan 0.000 0.573 227 D N 1.663 122.146 120.400 0.137 0.000 2.411 227 D HA 0.448 5.088 4.640 -0.000 0.000 0.225 227 D C 0.722 177.058 176.300 0.061 0.000 1.156 227 D CA -0.003 54.050 54.000 0.087 0.000 0.874 227 D CB 0.432 41.282 40.800 0.083 0.000 1.034 227 D HN 0.514 nan 8.370 nan 0.000 0.502 228 I N 1.478 122.074 120.570 0.043 0.000 2.517 228 I HA 0.025 4.195 4.170 -0.000 0.000 0.285 228 I C 1.198 177.330 176.117 0.025 0.000 1.106 228 I CA -0.303 61.013 61.300 0.027 0.000 1.402 228 I CB 0.497 38.507 38.000 0.017 0.000 1.399 228 I HN 0.426 nan 8.210 nan 0.000 0.535 229 A N 4.673 127.506 122.820 0.022 0.000 2.500 229 A HA -0.201 4.119 4.320 -0.000 0.000 0.296 229 A C 0.874 178.470 177.584 0.021 0.000 1.469 229 A CA 0.831 52.879 52.037 0.019 0.000 0.793 229 A CB -1.981 17.027 19.000 0.013 0.000 1.042 229 A HN 0.916 nan 8.150 nan 0.000 0.409 230 S N -0.977 114.739 115.700 0.027 0.000 2.537 230 S HA 0.329 4.799 4.470 -0.000 0.000 0.286 230 S C 0.826 175.439 174.600 0.022 0.000 1.299 230 S CA 0.268 58.484 58.200 0.027 0.000 1.067 230 S CB 1.044 64.264 63.200 0.034 0.000 0.864 230 S HN 0.526 nan 8.310 nan 0.000 0.494 231 K N 2.067 122.478 120.400 0.019 0.000 2.365 231 K HA 0.079 4.399 4.320 -0.000 0.000 0.197 231 K C 0.758 177.367 176.600 0.015 0.000 1.042 231 K CA 0.505 56.801 56.287 0.015 0.000 0.987 231 K CB -0.066 32.441 32.500 0.013 0.000 0.779 231 K HN 0.886 nan 8.250 nan 0.000 0.484 232 R N -1.188 119.322 120.500 0.018 0.000 2.829 232 R HA 0.229 4.569 4.340 -0.000 0.000 0.284 232 R C -1.257 175.055 176.300 0.021 0.000 1.006 232 R CA -0.907 55.204 56.100 0.018 0.000 0.844 232 R CB 0.676 30.984 30.300 0.015 0.000 1.309 232 R HN -0.024 nan 8.270 nan 0.000 0.494 233 T N -2.547 112.019 114.554 0.020 0.000 2.754 233 T HA 0.805 5.155 4.350 -0.000 0.000 0.296 233 T C 0.594 175.305 174.700 0.019 0.000 1.205 233 T CA -0.225 61.888 62.100 0.023 0.000 1.009 233 T CB 1.281 70.165 68.868 0.026 0.000 1.368 233 T HN 1.757 nan 8.240 nan 0.000 0.509 234 G N 0.862 109.675 108.800 0.020 0.000 2.645 234 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.239 234 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.239 234 G C 0.175 175.085 174.900 0.016 0.000 1.331 234 G CA 0.272 45.382 45.100 0.017 0.000 0.890 234 G HN 0.970 nan 8.290 nan 0.000 0.572 235 R N -0.077 120.432 120.500 0.014 0.000 2.412 235 R HA 0.329 4.669 4.340 -0.000 0.000 0.212 235 R C 1.646 177.953 176.300 0.011 0.000 0.878 235 R CA 0.268 56.376 56.100 0.013 0.000 1.022 235 R CB 0.244 30.552 30.300 0.013 0.000 1.265 235 R HN 1.021 nan 8.270 nan 0.000 0.620 236 G N 1.266 110.072 108.800 0.010 0.000 2.391 236 G HA2 0.334 4.294 3.960 -0.000 0.000 0.234 236 G HA3 0.334 4.294 3.960 -0.000 0.000 0.234 236 G C 0.493 175.398 174.900 0.008 0.000 1.284 236 G CA 0.697 45.802 45.100 0.008 0.000 0.873 236 G HN 0.429 nan 8.290 nan 0.000 0.549 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925