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 1kqs_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 45.092 45.100 -0.013 0.000 0.502 2 R N -0.012 120.482 120.500 -0.010 0.000 2.828 2 R HA 0.608 4.948 4.340 -0.000 0.000 0.264 2 R C -0.090 176.200 176.300 -0.016 0.000 1.022 2 R CA -0.997 55.098 56.100 -0.009 0.000 1.021 2 R CB 1.220 31.521 30.300 0.002 0.000 1.163 2 R HN 0.358 nan 8.270 nan 0.000 0.494 3 R N 1.904 122.393 120.500 -0.018 0.000 2.623 3 R HA 0.118 4.458 4.340 -0.000 0.000 0.271 3 R C 0.654 176.944 176.300 -0.018 0.000 1.043 3 R CA -0.038 56.044 56.100 -0.030 0.000 1.083 3 R CB -0.185 30.093 30.300 -0.036 0.000 0.974 3 R HN 0.606 nan 8.270 nan 0.000 0.436 4 I N -1.229 119.325 120.570 -0.027 0.000 3.156 4 I HA 0.013 4.183 4.170 -0.000 0.000 0.306 4 I C 1.679 177.803 176.117 0.012 0.000 1.048 4 I CA -0.596 60.711 61.300 0.011 0.000 1.207 4 I CB 0.528 38.524 38.000 -0.008 0.000 1.456 4 I HN 0.564 nan 8.210 nan 0.000 0.616 5 Q N 1.993 121.826 119.800 0.054 0.000 2.096 5 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 5 Q C 1.950 177.937 176.000 -0.022 0.000 0.982 5 Q CA 2.291 58.128 55.803 0.056 0.000 0.850 5 Q CB -0.525 28.278 28.738 0.109 0.000 0.901 5 Q HN 1.045 nan 8.270 nan 0.000 0.422 6 G N 0.057 108.849 108.800 -0.014 0.000 2.499 6 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 6 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 6 G C 1.127 175.953 174.900 -0.122 0.000 1.109 6 G CA 0.857 45.924 45.100 -0.055 0.000 0.749 6 G HN 0.448 nan 8.290 nan 0.000 0.568 7 Q N -0.832 118.897 119.800 -0.119 0.000 2.302 7 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 7 Q C 2.788 178.666 176.000 -0.204 0.000 0.936 7 Q CA 0.216 55.939 55.803 -0.133 0.000 0.886 7 Q CB 0.079 28.763 28.738 -0.091 0.000 0.986 7 Q HN 0.192 nan 8.270 nan 0.000 0.487 8 R N 0.780 121.129 120.500 -0.252 0.000 2.081 8 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 8 R C 2.020 177.836 176.300 -0.808 0.000 1.131 8 R CA 1.224 57.102 56.100 -0.370 0.000 0.960 8 R CB -0.215 29.956 30.300 -0.216 0.000 0.856 8 R HN 0.152 nan 8.270 nan 0.000 0.436 9 R N -0.861 119.010 120.500 -1.048 0.000 2.122 9 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 9 R C 2.287 178.298 176.300 -0.482 0.000 1.129 9 R CA 1.773 57.229 56.100 -1.072 0.000 0.925 9 R CB -1.082 28.951 30.300 -0.444 0.000 0.850 9 R HN 0.435 nan 8.270 nan 0.000 0.431 10 G N 1.014 109.645 108.800 -0.282 0.000 2.562 10 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.223 10 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.223 10 G C 1.299 176.125 174.900 -0.123 0.000 1.102 10 G CA 0.963 45.972 45.100 -0.152 0.000 0.742 10 G HN 0.358 nan 8.290 nan 0.000 0.587 11 R N -0.030 120.375 120.500 -0.157 0.000 2.241 11 R HA 0.096 4.436 4.340 -0.000 0.000 0.224 11 R C 1.876 178.155 176.300 -0.034 0.000 1.101 11 R CA 0.469 56.519 56.100 -0.084 0.000 0.995 11 R CB -0.275 29.979 30.300 -0.076 0.000 0.870 11 R HN 0.418 nan 8.270 nan 0.000 0.463 12 G N 2.004 110.788 108.800 -0.027 0.000 2.246 12 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 12 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 12 G C 0.294 175.253 174.900 0.097 0.000 1.055 12 G CA 0.538 45.668 45.100 0.050 0.000 0.851 12 G HN 0.474 nan 8.290 nan 0.000 0.500 13 T N -3.003 111.652 114.554 0.169 0.000 2.732 13 T HA 0.634 4.984 4.350 -0.000 0.000 0.287 13 T C 1.690 176.482 174.700 0.153 0.000 0.993 13 T CA 0.734 62.929 62.100 0.158 0.000 0.966 13 T CB 1.470 70.452 68.868 0.189 0.000 1.047 13 T HN 0.803 nan 8.240 nan 0.000 0.527 14 S N 0.416 116.163 115.700 0.078 0.000 2.377 14 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 14 S C 2.139 176.739 174.600 -0.001 0.000 1.042 14 S CA 2.422 60.639 58.200 0.029 0.000 1.086 14 S CB -1.597 61.604 63.200 0.001 0.000 0.995 14 S HN 0.856 nan 8.310 nan 0.000 0.428 15 T N 0.776 115.290 114.554 -0.067 0.000 2.751 15 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 15 T C 1.168 175.599 174.700 -0.450 0.000 1.045 15 T CA 1.984 63.910 62.100 -0.290 0.000 1.142 15 T CB -0.504 68.084 68.868 -0.466 0.000 0.851 15 T HN 0.538 nan 8.240 nan 0.000 0.474 16 F N -0.013 119.946 119.950 0.015 0.000 2.731 16 F HA 0.327 4.854 4.527 -0.000 0.000 0.298 16 F C 1.487 177.297 175.800 0.016 0.000 1.106 16 F CA -0.439 57.572 58.000 0.018 0.000 1.329 16 F CB 0.078 39.087 39.000 0.016 0.000 1.100 16 F HN -0.192 nan 8.300 nan 0.000 0.592 17 R N 0.790 121.373 120.500 0.137 0.000 2.637 17 R HA 0.562 4.902 4.340 -0.000 0.000 0.269 17 R C -0.001 176.319 176.300 0.034 0.000 1.089 17 R CA -0.249 55.899 56.100 0.081 0.000 1.177 17 R CB 0.569 30.901 30.300 0.053 0.000 1.091 17 R HN 0.075 nan 8.270 nan 0.000 0.540 18 A N 2.692 125.518 122.820 0.010 0.000 2.310 18 A HA 0.324 4.644 4.320 -0.000 0.000 0.299 18 A C -1.945 175.531 177.584 -0.180 0.000 1.147 18 A CA -1.574 50.433 52.037 -0.050 0.000 0.818 18 A CB 0.423 19.428 19.000 0.007 0.000 1.096 18 A HN 0.538 nan 8.150 nan 0.000 0.495 19 P HA 0.035 nan 4.420 nan 0.000 0.246 19 P C 0.678 177.569 177.300 -0.681 0.000 1.675 19 P CA 0.190 63.118 63.100 -0.288 0.000 0.908 19 P CB -0.232 31.322 31.700 -0.244 0.000 1.890 20 S N 1.456 116.816 115.700 -0.567 0.000 2.393 20 S HA -0.233 4.237 4.470 -0.000 0.000 0.234 20 S C 1.802 176.222 174.600 -0.299 0.000 1.064 20 S CA 1.900 59.776 58.200 -0.541 0.000 1.088 20 S CB -1.220 61.892 63.200 -0.147 0.000 0.939 20 S HN 0.640 nan 8.310 nan 0.000 0.448 21 H N 0.582 119.540 119.070 -0.188 0.000 2.541 21 H HA 0.096 4.652 4.556 -0.000 0.000 0.289 21 H C 1.668 176.968 175.328 -0.048 0.000 1.054 21 H CA 1.060 57.059 56.048 -0.083 0.000 1.250 21 H CB -0.332 29.393 29.762 -0.062 0.000 1.369 21 H HN 0.344 nan 8.280 nan 0.000 0.578 22 R N -0.409 119.726 120.500 -0.609 0.000 2.334 22 R HA 0.174 4.514 4.340 -0.000 0.000 0.212 22 R C -0.135 176.181 176.300 0.028 0.000 0.897 22 R CA -0.233 55.666 56.100 -0.335 0.000 1.056 22 R CB 0.462 30.504 30.300 -0.430 0.000 1.046 22 R HN 0.297 nan 8.270 nan 0.000 0.513 23 Y N 0.474 120.705 120.300 -0.115 0.000 2.301 23 Y HA 0.035 4.585 4.550 -0.000 0.000 0.328 23 Y C 1.436 177.311 175.900 -0.041 0.000 1.242 23 Y CA -0.546 57.515 58.100 -0.065 0.000 1.323 23 Y CB 1.232 39.662 38.460 -0.050 0.000 1.266 23 Y HN -0.143 nan 8.280 nan 0.000 0.527 24 K N 1.763 122.223 120.400 0.099 0.000 2.054 24 K HA 0.255 4.575 4.320 -0.000 0.000 0.207 24 K C -0.150 176.469 176.600 0.031 0.000 1.031 24 K CA 0.677 56.989 56.287 0.042 0.000 0.952 24 K CB 0.155 32.656 32.500 0.001 0.000 0.775 24 K HN 0.622 nan 8.250 nan 0.000 0.447 25 A N 0.966 123.785 122.820 -0.001 0.000 2.539 25 A HA 0.212 4.532 4.320 -0.000 0.000 0.296 25 A C -1.731 175.840 177.584 -0.021 0.000 1.073 25 A CA -0.698 51.338 52.037 -0.001 0.000 0.700 25 A CB 1.463 20.461 19.000 -0.003 0.000 1.296 25 A HN 0.204 nan 8.150 nan 0.000 0.405 26 D N 2.583 122.976 120.400 -0.011 0.000 2.453 26 D HA 0.252 4.892 4.640 -0.000 0.000 0.223 26 D C -0.381 175.893 176.300 -0.044 0.000 1.183 26 D CA -0.004 53.980 54.000 -0.026 0.000 0.933 26 D CB -0.047 40.745 40.800 -0.012 0.000 1.038 26 D HN 0.465 nan 8.370 nan 0.000 0.513 27 L N 3.485 124.670 121.223 -0.063 0.000 2.597 27 L HA 0.106 4.446 4.340 -0.000 0.000 0.271 27 L C 0.812 177.617 176.870 -0.109 0.000 1.157 27 L CA 0.636 55.434 54.840 -0.071 0.000 0.928 27 L CB 0.102 42.113 42.059 -0.080 0.000 1.216 27 L HN 0.239 nan 8.230 nan 0.000 0.481 28 E N 1.581 121.724 120.200 -0.096 0.000 2.356 28 E HA 0.344 4.694 4.350 -0.000 0.000 0.275 28 E C -1.057 175.499 176.600 -0.072 0.000 0.904 28 E CA -1.043 55.272 56.400 -0.141 0.000 0.757 28 E CB 1.806 31.452 29.700 -0.091 0.000 1.232 28 E HN 0.421 nan 8.360 nan 0.000 0.442 29 H N 1.511 120.561 119.070 -0.033 0.000 2.871 29 H HA 0.109 4.665 4.556 -0.000 0.000 0.355 29 H C 0.296 175.584 175.328 -0.066 0.000 1.092 29 H CA 0.498 56.526 56.048 -0.034 0.000 1.420 29 H CB 0.475 30.220 29.762 -0.029 0.000 1.400 29 H HN 0.203 nan 8.280 nan 0.000 0.604 30 R N 1.878 122.399 120.500 0.035 0.000 2.641 30 R HA 0.120 4.460 4.340 -0.000 0.000 0.269 30 R C 0.142 176.393 176.300 -0.082 0.000 1.074 30 R CA -0.286 55.746 56.100 -0.113 0.000 1.133 30 R CB 0.743 30.841 30.300 -0.337 0.000 1.029 30 R HN 0.507 nan 8.270 nan 0.000 0.488 31 K N 1.506 121.849 120.400 -0.094 0.000 2.201 31 K HA 0.295 4.615 4.320 -0.000 0.000 0.278 31 K C -0.852 175.698 176.600 -0.084 0.000 1.027 31 K CA -0.418 55.830 56.287 -0.066 0.000 0.909 31 K CB 1.588 34.057 32.500 -0.052 0.000 1.062 31 K HN 0.177 nan 8.250 nan 0.000 0.465 32 V N 3.521 123.398 119.914 -0.062 0.000 2.531 32 V HA 0.044 4.164 4.120 -0.000 0.000 0.301 32 V C 0.455 176.528 176.094 -0.035 0.000 1.034 32 V CA -0.711 61.556 62.300 -0.055 0.000 0.865 32 V CB 1.522 33.315 31.823 -0.050 0.000 0.995 32 V HN 0.762 nan 8.190 nan 0.000 0.424 33 E N 2.081 122.264 120.200 -0.030 0.000 2.086 33 E HA -0.101 4.249 4.350 -0.000 0.000 0.200 33 E C 0.655 177.246 176.600 -0.015 0.000 1.012 33 E CA 1.768 58.156 56.400 -0.020 0.000 0.812 33 E CB 0.104 29.794 29.700 -0.016 0.000 0.743 33 E HN 0.785 nan 8.360 nan 0.000 0.453 34 D N -4.966 115.426 120.400 -0.014 0.000 3.122 34 D HA 0.154 4.794 4.640 -0.000 0.000 0.304 34 D C 0.430 176.727 176.300 -0.006 0.000 1.162 34 D CA 0.566 54.561 54.000 -0.009 0.000 0.715 34 D CB 0.049 40.846 40.800 -0.006 0.000 1.299 34 D HN 0.278 nan 8.370 nan 0.000 0.465 35 G N 1.263 110.061 108.800 -0.003 0.000 2.383 35 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.229 35 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.229 35 G C 0.657 175.559 174.900 0.003 0.000 1.089 35 G CA 1.353 46.454 45.100 0.001 0.000 0.640 35 G HN 1.513 nan 8.290 nan 0.000 0.510 36 D N -1.982 118.419 120.400 0.002 0.000 2.384 36 D HA -0.278 4.362 4.640 -0.000 0.000 0.170 36 D C 2.219 178.530 176.300 0.019 0.000 1.010 36 D CA 3.070 57.074 54.000 0.007 0.000 1.035 36 D CB -1.711 39.093 40.800 0.007 0.000 1.093 36 D HN 1.910 nan 8.370 nan 0.000 0.476 37 V N -0.618 119.307 119.914 0.018 0.000 2.353 37 V HA -0.245 3.875 4.120 -0.000 0.000 0.260 37 V C 1.717 177.839 176.094 0.048 0.000 1.091 37 V CA 1.622 63.938 62.300 0.027 0.000 1.088 37 V CB -1.059 30.777 31.823 0.022 0.000 0.672 37 V HN 0.453 nan 8.190 nan 0.000 0.455 38 I N 2.235 122.837 120.570 0.053 0.000 2.919 38 I HA 0.317 4.487 4.170 -0.000 0.000 0.299 38 I C 0.507 176.728 176.117 0.173 0.000 1.221 38 I CA 1.494 62.857 61.300 0.104 0.000 1.424 38 I CB -1.079 36.948 38.000 0.045 0.000 1.358 38 I HN 0.685 nan 8.210 nan 0.000 0.551 39 A N 4.982 127.938 122.820 0.226 0.000 2.583 39 A HA 0.984 5.304 4.320 -0.000 0.000 0.289 39 A C -0.197 177.444 177.584 0.094 0.000 1.151 39 A CA 0.067 52.200 52.037 0.160 0.000 0.695 39 A CB 2.006 21.042 19.000 0.059 0.000 1.290 39 A HN 0.856 nan 8.150 nan 0.000 0.419 40 G N -1.295 107.395 108.800 -0.184 0.000 2.550 40 G HA2 0.609 4.569 3.960 -0.000 0.000 0.293 40 G HA3 0.609 4.569 3.960 -0.000 0.000 0.293 40 G C -1.271 173.430 174.900 -0.332 0.000 1.402 40 G CA 0.014 44.866 45.100 -0.413 0.000 0.784 40 G HN 0.954 nan 8.290 nan 0.000 0.482 41 T N 0.051 114.426 114.554 -0.298 0.000 2.863 41 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 41 T C -0.137 174.456 174.700 -0.180 0.000 1.009 41 T CA -0.373 61.613 62.100 -0.189 0.000 0.989 41 T CB 1.914 70.714 68.868 -0.113 0.000 1.004 41 T HN 0.511 nan 8.240 nan 0.000 0.455 42 V N 4.040 123.877 119.914 -0.128 0.000 2.403 42 V HA 0.034 4.154 4.120 -0.000 0.000 0.265 42 V C 1.265 177.318 176.094 -0.067 0.000 1.034 42 V CA 0.264 62.508 62.300 -0.094 0.000 1.036 42 V CB 0.373 32.156 31.823 -0.065 0.000 1.032 42 V HN 0.850 nan 8.190 nan 0.000 0.478 43 V N 3.318 123.195 119.914 -0.061 0.000 3.052 43 V HA 0.133 4.253 4.120 -0.000 0.000 0.254 43 V C 0.513 176.592 176.094 -0.025 0.000 1.100 43 V CA 1.205 63.481 62.300 -0.040 0.000 1.112 43 V CB -0.089 31.714 31.823 -0.034 0.000 0.738 43 V HN 1.020 nan 8.190 nan 0.000 0.469 44 D N -1.968 118.419 120.400 -0.023 0.000 2.742 44 D HA 0.291 4.931 4.640 -0.000 0.000 0.262 44 D C -1.899 174.396 176.300 -0.009 0.000 1.240 44 D CA -0.479 53.514 54.000 -0.012 0.000 0.752 44 D CB 1.334 42.131 40.800 -0.006 0.000 1.290 44 D HN -0.179 nan 8.370 nan 0.000 0.420 45 I N 2.273 122.842 120.570 -0.003 0.000 2.382 45 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 45 I C 0.181 176.305 176.117 0.013 0.000 1.002 45 I CA -0.440 60.861 61.300 0.002 0.000 1.135 45 I CB 1.024 39.025 38.000 0.001 0.000 1.288 45 I HN 0.383 nan 8.210 nan 0.000 0.448 46 E N 3.468 123.677 120.200 0.015 0.000 2.299 46 E HA 0.401 4.751 4.350 -0.000 0.000 0.260 46 E C -1.071 175.560 176.600 0.052 0.000 0.944 46 E CA -0.934 55.488 56.400 0.036 0.000 0.815 46 E CB 2.044 31.760 29.700 0.026 0.000 1.252 46 E HN 0.492 nan 8.360 nan 0.000 0.418 47 H N 0.484 119.541 119.070 -0.021 0.000 2.527 47 H HA 0.154 4.710 4.556 -0.000 0.000 0.321 47 H C -1.198 174.108 175.328 -0.037 0.000 1.087 47 H CA -0.373 55.658 56.048 -0.028 0.000 1.337 47 H CB 0.902 30.649 29.762 -0.024 0.000 1.440 47 H HN 0.221 nan 8.280 nan 0.000 0.490 48 D N 5.658 125.711 120.400 -0.580 0.000 2.412 48 D HA 0.187 4.827 4.640 -0.000 0.000 0.224 48 D C -1.841 174.079 176.300 -0.632 0.000 1.093 48 D CA -2.619 51.114 54.000 -0.446 0.000 0.850 48 D CB 1.684 42.300 40.800 -0.306 0.000 1.046 48 D HN 0.439 nan 8.370 nan 0.000 0.507 49 P HA -0.064 nan 4.420 nan 0.000 0.221 49 P C 0.684 177.828 177.300 -0.260 0.000 1.145 49 P CA 0.771 63.786 63.100 -0.142 0.000 0.795 49 P CB 0.357 32.099 31.700 0.070 0.000 0.775 50 A N -0.500 121.978 122.820 -0.569 0.000 2.132 50 A HA 0.015 4.335 4.320 -0.000 0.000 0.213 50 A C 1.837 179.190 177.584 -0.385 0.000 1.154 50 A CA 0.748 52.298 52.037 -0.811 0.000 0.753 50 A CB -0.323 17.934 19.000 -1.237 0.000 0.826 50 A HN 0.130 nan 8.150 nan 0.000 0.469 51 R N -1.695 118.620 120.500 -0.308 0.000 2.531 51 R HA 0.273 4.613 4.340 -0.000 0.000 0.316 51 R C 0.282 176.490 176.300 -0.153 0.000 0.955 51 R CA 0.524 56.507 56.100 -0.196 0.000 1.120 51 R CB 0.319 30.511 30.300 -0.179 0.000 1.361 51 R HN 0.205 nan 8.270 nan 0.000 0.534 52 S N 0.267 115.851 115.700 -0.193 0.000 3.473 52 S HA -0.223 4.247 4.470 -0.000 0.000 0.339 52 S C -0.023 174.533 174.600 -0.073 0.000 1.148 52 S CA 0.970 59.125 58.200 -0.074 0.000 0.969 52 S CB -0.962 62.252 63.200 0.024 0.000 0.936 52 S HN 0.653 nan 8.310 nan 0.000 0.530 53 A N 0.803 123.524 122.820 -0.166 0.000 2.479 53 A HA 0.874 5.193 4.320 -0.000 0.000 0.296 53 A C -2.775 174.738 177.584 -0.118 0.000 1.121 53 A CA -1.829 50.152 52.037 -0.094 0.000 0.743 53 A CB 1.323 20.276 19.000 -0.078 0.000 1.323 53 A HN 0.137 nan 8.150 nan 0.000 0.415 54 P HA 0.419 nan 4.420 nan 0.000 0.277 54 P C -0.864 176.408 177.300 -0.047 0.000 1.240 54 P CA -0.062 63.020 63.100 -0.030 0.000 0.798 54 P CB 1.481 33.180 31.700 -0.002 0.000 0.979 55 V N 1.571 121.462 119.914 -0.039 0.000 2.841 55 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 55 V C -0.553 175.532 176.094 -0.014 0.000 1.090 55 V CA -0.906 61.373 62.300 -0.035 0.000 0.930 55 V CB 2.154 33.943 31.823 -0.056 0.000 1.014 55 V HN 0.776 nan 8.190 nan 0.000 0.425 56 A N 4.209 127.026 122.820 -0.005 0.000 2.276 56 A HA 0.884 5.204 4.320 -0.000 0.000 0.316 56 A C 0.125 177.711 177.584 0.003 0.000 1.229 56 A CA 0.002 52.037 52.037 -0.003 0.000 0.851 56 A CB 1.064 20.061 19.000 -0.005 0.000 1.165 56 A HN 1.492 nan 8.150 nan 0.000 0.513 57 A N 2.467 125.285 122.820 -0.004 0.000 2.320 57 A HA 0.601 4.921 4.320 -0.000 0.000 0.287 57 A C -0.248 177.319 177.584 -0.028 0.000 1.181 57 A CA -0.211 51.826 52.037 -0.000 0.000 0.831 57 A CB 0.209 19.209 19.000 0.000 0.000 1.102 57 A HN 1.048 nan 8.150 nan 0.000 0.513 58 V N 2.572 122.469 119.914 -0.028 0.000 2.876 58 V HA 0.401 4.521 4.120 -0.000 0.000 0.312 58 V C -0.209 175.803 176.094 -0.137 0.000 1.085 58 V CA -0.669 61.545 62.300 -0.143 0.000 0.945 58 V CB 2.084 33.745 31.823 -0.270 0.000 1.017 58 V HN 0.964 nan 8.190 nan 0.000 0.428 59 E N 2.576 122.642 120.200 -0.223 0.000 2.129 59 E HA 0.467 4.817 4.350 -0.000 0.000 0.268 59 E C -1.490 174.975 176.600 -0.225 0.000 0.900 59 E CA -0.331 56.000 56.400 -0.115 0.000 0.755 59 E CB 1.580 31.244 29.700 -0.061 0.000 1.117 59 E HN 0.475 nan 8.360 nan 0.000 0.410 60 F N 1.307 121.259 119.950 0.004 0.000 2.370 60 F HA 0.133 4.660 4.527 -0.000 0.000 0.324 60 F C 1.871 177.673 175.800 0.003 0.000 1.116 60 F CA -0.215 57.787 58.000 0.004 0.000 1.123 60 F CB 0.802 39.805 39.000 0.005 0.000 1.238 60 F HN 0.527 nan 8.300 nan 0.000 0.536 61 E N 0.540 120.852 120.200 0.187 0.000 2.065 61 E HA -0.250 4.100 4.350 -0.000 0.000 0.201 61 E C 1.054 177.711 176.600 0.095 0.000 1.016 61 E CA 1.698 58.160 56.400 0.104 0.000 0.818 61 E CB -0.266 29.488 29.700 0.089 0.000 0.749 61 E HN 0.616 nan 8.360 nan 0.000 0.453 62 D N -0.516 119.949 120.400 0.109 0.000 2.396 62 D HA -0.024 4.616 4.640 -0.000 0.000 0.255 62 D C 1.162 177.503 176.300 0.068 0.000 1.224 62 D CA 0.816 54.856 54.000 0.068 0.000 0.894 62 D CB 0.044 40.870 40.800 0.043 0.000 0.939 62 D HN 0.366 nan 8.370 nan 0.000 0.506 63 G N 0.471 109.321 108.800 0.083 0.000 2.347 63 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.247 63 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.247 63 G C 0.082 175.037 174.900 0.091 0.000 1.037 63 G CA 0.159 45.301 45.100 0.070 0.000 0.622 63 G HN 0.479 nan 8.290 nan 0.000 0.521 64 D N 1.053 121.521 120.400 0.114 0.000 2.531 64 D HA 0.315 4.955 4.640 -0.000 0.000 0.239 64 D C 0.715 177.138 176.300 0.206 0.000 1.144 64 D CA 0.553 54.627 54.000 0.123 0.000 0.869 64 D CB 0.848 41.686 40.800 0.064 0.000 1.160 64 D HN 0.386 nan 8.370 nan 0.000 0.484 65 R N 2.773 123.357 120.500 0.140 0.000 2.360 65 R HA 0.380 4.720 4.340 -0.000 0.000 0.318 65 R C -1.019 175.358 176.300 0.128 0.000 0.950 65 R CA -0.488 55.691 56.100 0.133 0.000 0.837 65 R CB 0.623 30.966 30.300 0.072 0.000 1.165 65 R HN 0.354 nan 8.270 nan 0.000 0.458 66 R N 3.705 124.311 120.500 0.177 0.000 2.698 66 R HA 0.444 4.784 4.340 -0.000 0.000 0.275 66 R C -0.683 175.693 176.300 0.127 0.000 1.001 66 R CA -0.925 55.258 56.100 0.139 0.000 0.896 66 R CB 1.889 32.275 30.300 0.143 0.000 1.218 66 R HN 0.369 nan 8.270 nan 0.000 0.462 67 L N 2.440 123.707 121.223 0.074 0.000 2.453 67 L HA 0.448 4.788 4.340 -0.000 0.000 0.261 67 L C -0.008 176.900 176.870 0.063 0.000 1.179 67 L CA -0.110 54.760 54.840 0.050 0.000 0.813 67 L CB 0.568 42.638 42.059 0.018 0.000 1.110 67 L HN 0.485 nan 8.230 nan 0.000 0.466 68 I N 1.901 122.501 120.570 0.049 0.000 2.722 68 I HA 0.144 4.314 4.170 -0.000 0.000 0.295 68 I C -0.798 175.335 176.117 0.026 0.000 1.161 68 I CA -0.945 60.392 61.300 0.061 0.000 1.032 68 I CB 2.509 40.574 38.000 0.109 0.000 1.244 68 I HN 0.290 nan 8.210 nan 0.000 0.421 69 L N 6.745 127.979 121.223 0.019 0.000 2.678 69 L HA 0.253 4.593 4.340 -0.000 0.000 0.276 69 L C 0.253 177.134 176.870 0.019 0.000 1.142 69 L CA 0.113 54.952 54.840 -0.003 0.000 0.961 69 L CB -0.392 41.656 42.059 -0.018 0.000 1.291 69 L HN 0.580 nan 8.230 nan 0.000 0.476 70 A N 8.202 131.025 122.820 0.004 0.000 2.396 70 A HA 0.599 4.919 4.320 -0.000 0.000 0.279 70 A C -2.239 175.350 177.584 0.009 0.000 1.165 70 A CA -1.025 51.018 52.037 0.009 0.000 0.824 70 A CB -0.501 18.498 19.000 -0.001 0.000 1.100 70 A HN 0.690 nan 8.150 nan 0.000 0.516 71 P HA 0.242 nan 4.420 nan 0.000 0.276 71 P C -0.106 177.199 177.300 0.009 0.000 1.252 71 P CA -0.639 62.471 63.100 0.016 0.000 0.802 71 P CB 0.579 32.294 31.700 0.024 0.000 1.035 72 E N 0.451 120.655 120.200 0.007 0.000 2.415 72 E HA 0.259 4.609 4.350 -0.000 0.000 0.262 72 E C 0.830 177.431 176.600 0.003 0.000 1.038 72 E CA 0.657 57.059 56.400 0.003 0.000 0.921 72 E CB -0.473 29.229 29.700 0.003 0.000 0.950 72 E HN 0.724 nan 8.360 nan 0.000 0.438 73 G N 2.194 110.994 108.800 0.000 0.000 2.176 73 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 73 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 73 G C -0.103 174.795 174.900 -0.003 0.000 0.979 73 G CA 0.103 45.202 45.100 -0.001 0.000 0.641 73 G HN 0.486 nan 8.290 nan 0.000 0.530 74 V N 0.911 120.823 119.914 -0.004 0.000 2.407 74 V HA 0.767 4.887 4.120 -0.000 0.000 0.278 74 V C 1.000 177.088 176.094 -0.011 0.000 1.037 74 V CA 0.336 62.631 62.300 -0.008 0.000 0.900 74 V CB 1.291 33.110 31.823 -0.007 0.000 0.983 74 V HN 0.770 nan 8.190 nan 0.000 0.459 75 G N 2.883 111.674 108.800 -0.015 0.000 3.013 75 G HA2 0.623 4.583 3.960 -0.000 0.000 0.278 75 G HA3 0.623 4.583 3.960 -0.000 0.000 0.278 75 G C -0.805 174.082 174.900 -0.021 0.000 1.353 75 G CA -0.762 44.329 45.100 -0.015 0.000 1.043 75 G HN 0.522 nan 8.290 nan 0.000 0.523 76 V N 0.576 120.478 119.914 -0.020 0.000 2.637 76 V HA 0.481 4.601 4.120 -0.000 0.000 0.296 76 V C 1.570 177.648 176.094 -0.027 0.000 1.046 76 V CA 1.618 63.903 62.300 -0.025 0.000 1.066 76 V CB 0.343 32.155 31.823 -0.020 0.000 0.968 76 V HN 1.929 nan 8.190 nan 0.000 0.483 77 G N 3.818 112.597 108.800 -0.035 0.000 2.345 77 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 77 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 77 G C -0.056 174.819 174.900 -0.041 0.000 1.058 77 G CA -0.020 45.059 45.100 -0.035 0.000 0.632 77 G HN 0.719 nan 8.290 nan 0.000 0.508 78 D N 1.539 121.915 120.400 -0.039 0.000 2.515 78 D HA 0.411 5.051 4.640 -0.000 0.000 0.232 78 D C 0.493 176.758 176.300 -0.059 0.000 1.157 78 D CA 0.812 54.788 54.000 -0.041 0.000 0.871 78 D CB 0.614 41.393 40.800 -0.034 0.000 1.200 78 D HN 0.582 nan 8.370 nan 0.000 0.466 79 E N 1.377 121.546 120.200 -0.052 0.000 2.158 79 E HA 0.420 4.770 4.350 -0.000 0.000 0.271 79 E C -1.015 175.552 176.600 -0.054 0.000 0.911 79 E CA -0.632 55.729 56.400 -0.065 0.000 0.767 79 E CB 0.678 30.350 29.700 -0.047 0.000 1.120 79 E HN 0.327 nan 8.360 nan 0.000 0.405 80 L N 2.834 124.011 121.223 -0.077 0.000 2.313 80 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 80 L C -0.229 176.641 176.870 0.000 0.000 1.010 80 L CA -0.919 53.900 54.840 -0.035 0.000 0.814 80 L CB 1.864 43.900 42.059 -0.037 0.000 1.304 80 L HN 0.558 nan 8.230 nan 0.000 0.441 81 Q N 0.713 120.539 119.800 0.045 0.000 2.379 81 Q HA 0.655 4.995 4.340 -0.000 0.000 0.278 81 Q C -1.662 174.390 176.000 0.086 0.000 1.068 81 Q CA -0.776 55.073 55.803 0.077 0.000 0.816 81 Q CB 3.431 32.194 28.738 0.042 0.000 1.387 81 Q HN 0.294 nan 8.270 nan 0.000 0.413 82 V N 0.780 120.757 119.914 0.104 0.000 2.525 82 V HA 0.942 5.062 4.120 -0.000 0.000 0.299 82 V C -0.044 176.058 176.094 0.014 0.000 1.034 82 V CA -0.328 61.999 62.300 0.045 0.000 0.863 82 V CB 1.479 33.332 31.823 0.050 0.000 0.999 82 V HN 0.958 nan 8.190 nan 0.000 0.423 83 G N 2.440 111.234 108.800 -0.010 0.000 2.339 83 G HA2 0.304 4.264 3.960 -0.000 0.000 0.302 83 G HA3 0.304 4.264 3.960 -0.000 0.000 0.302 83 G C -0.024 174.870 174.900 -0.009 0.000 1.425 83 G CA -0.035 45.059 45.100 -0.011 0.000 0.899 83 G HN 0.452 nan 8.290 nan 0.000 0.619 84 V N 0.137 120.046 119.914 -0.007 0.000 2.453 84 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 84 V C 1.626 177.722 176.094 0.004 0.000 1.068 84 V CA 2.338 64.638 62.300 -0.001 0.000 1.070 84 V CB -0.262 31.562 31.823 0.002 0.000 0.664 84 V HN 0.686 nan 8.190 nan 0.000 0.461 85 D N 0.233 120.635 120.400 0.005 0.000 2.395 85 D HA 0.331 4.971 4.640 -0.000 0.000 0.226 85 D C 0.701 177.006 176.300 0.008 0.000 1.146 85 D CA 0.368 54.372 54.000 0.006 0.000 0.830 85 D CB 0.306 41.110 40.800 0.007 0.000 0.958 85 D HN 0.457 nan 8.370 nan 0.000 0.501 86 A N 0.896 123.720 122.820 0.007 0.000 2.462 86 A HA 0.075 4.395 4.320 -0.000 0.000 0.243 86 A C 0.759 178.348 177.584 0.008 0.000 1.076 86 A CA -0.190 51.853 52.037 0.010 0.000 0.773 86 A CB 0.796 19.801 19.000 0.008 0.000 1.010 86 A HN 0.143 nan 8.150 nan 0.000 0.493 87 E N 0.577 120.782 120.200 0.008 0.000 2.428 87 E HA 0.148 4.498 4.350 -0.000 0.000 0.257 87 E C -0.602 176.001 176.600 0.006 0.000 1.197 87 E CA -0.011 56.392 56.400 0.005 0.000 0.974 87 E CB 0.253 29.955 29.700 0.004 0.000 0.976 87 E HN 0.551 nan 8.360 nan 0.000 0.463 88 I N 2.510 123.083 120.570 0.005 0.000 2.517 88 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 88 I C -0.274 175.847 176.117 0.006 0.000 1.149 88 I CA -0.205 61.098 61.300 0.006 0.000 1.189 88 I CB 0.297 38.300 38.000 0.006 0.000 1.641 88 I HN 0.302 nan 8.210 nan 0.000 0.560 89 A N 4.946 127.770 122.820 0.006 0.000 2.430 89 A HA 0.866 5.186 4.320 -0.000 0.000 0.300 89 A C -2.759 174.830 177.584 0.008 0.000 1.124 89 A CA -1.808 50.233 52.037 0.005 0.000 0.766 89 A CB 1.133 20.134 19.000 0.002 0.000 1.328 89 A HN 0.133 nan 8.150 nan 0.000 0.424 90 P HA 0.331 nan 4.420 nan 0.000 0.266 90 P C 0.973 178.280 177.300 0.011 0.000 1.195 90 P CA 2.051 65.158 63.100 0.011 0.000 0.768 90 P CB 0.755 32.460 31.700 0.009 0.000 0.838 91 G N 1.578 110.390 108.800 0.019 0.000 2.213 91 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.236 91 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.236 91 G C 0.252 175.169 174.900 0.028 0.000 0.991 91 G CA -0.346 44.768 45.100 0.023 0.000 0.629 91 G HN 0.543 nan 8.290 nan 0.000 0.517 92 N N 0.781 119.493 118.700 0.020 0.000 2.487 92 N HA 0.641 5.381 4.740 -0.000 0.000 0.292 92 N C -0.352 175.157 175.510 -0.001 0.000 1.108 92 N CA 0.287 53.348 53.050 0.018 0.000 0.956 92 N CB 1.370 39.864 38.487 0.013 0.000 1.176 92 N HN 0.132 nan 8.380 nan 0.000 0.484 93 T N 2.289 116.828 114.554 -0.026 0.000 2.807 93 T HA 0.745 5.095 4.350 -0.000 0.000 0.279 93 T C -0.638 174.000 174.700 -0.104 0.000 0.993 93 T CA -0.651 61.381 62.100 -0.114 0.000 0.970 93 T CB 0.184 68.899 68.868 -0.254 0.000 0.950 93 T HN 0.411 nan 8.240 nan 0.000 0.441 94 L N 0.799 121.961 121.223 -0.101 0.000 2.653 94 L HA 0.678 5.018 4.340 -0.000 0.000 0.257 94 L C -3.035 173.808 176.870 -0.045 0.000 0.969 94 L CA -2.686 52.117 54.840 -0.061 0.000 0.869 94 L CB 1.691 43.737 42.059 -0.022 0.000 1.439 94 L HN 0.277 nan 8.230 nan 0.000 0.414 95 P HA 0.014 nan 4.420 nan 0.000 0.264 95 P C 0.962 178.265 177.300 0.006 0.000 1.179 95 P CA 0.025 63.118 63.100 -0.012 0.000 0.763 95 P CB 1.059 32.757 31.700 -0.005 0.000 0.806 96 L N 2.156 123.374 121.223 -0.007 0.000 2.137 96 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 96 L C 2.614 179.468 176.870 -0.027 0.000 1.085 96 L CA 2.083 56.907 54.840 -0.026 0.000 0.760 96 L CB -0.935 41.079 42.059 -0.075 0.000 0.893 96 L HN 0.441 nan 8.230 nan 0.000 0.434 97 A N -0.179 122.635 122.820 -0.009 0.000 1.858 97 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 97 A C 2.067 179.838 177.584 0.312 0.000 1.190 97 A CA 1.528 53.638 52.037 0.121 0.000 0.617 97 A CB -0.356 18.684 19.000 0.067 0.000 0.827 97 A HN 0.377 nan 8.150 nan 0.000 0.443 98 E N 0.023 120.307 120.200 0.140 0.000 2.472 98 E HA -0.010 4.340 4.350 -0.000 0.000 0.200 98 E C 0.162 176.817 176.600 0.093 0.000 1.046 98 E CA 0.197 56.653 56.400 0.093 0.000 0.871 98 E CB -0.251 29.476 29.700 0.044 0.000 0.806 98 E HN 0.483 nan 8.360 nan 0.000 0.533 99 I N 3.875 124.535 120.570 0.151 0.000 2.365 99 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 99 I C -2.129 174.071 176.117 0.138 0.000 1.004 99 I CA -2.639 58.734 61.300 0.122 0.000 1.311 99 I CB 0.700 38.767 38.000 0.112 0.000 1.401 99 I HN -0.261 nan 8.210 nan 0.000 0.491 100 P HA 0.126 nan 4.420 nan 0.000 0.276 100 P C -0.339 176.977 177.300 0.027 0.000 1.243 100 P CA -0.290 62.793 63.100 -0.028 0.000 0.768 100 P CB 0.527 32.211 31.700 -0.027 0.000 0.856 101 E N 1.673 121.877 120.200 0.006 0.000 2.459 101 E HA 0.153 4.503 4.350 -0.000 0.000 0.264 101 E C 1.265 177.888 176.600 0.038 0.000 1.055 101 E CA 0.725 57.171 56.400 0.076 0.000 0.957 101 E CB -0.264 29.477 29.700 0.067 0.000 0.952 101 E HN 0.783 nan 8.360 nan 0.000 0.448 102 G N 0.659 109.485 108.800 0.043 0.000 2.176 102 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 102 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 102 G C 0.093 175.008 174.900 0.025 0.000 0.979 102 G CA 0.139 45.254 45.100 0.026 0.000 0.641 102 G HN 0.362 nan 8.290 nan 0.000 0.530 103 V N 1.448 121.383 119.914 0.033 0.000 2.472 103 V HA 0.523 4.643 4.120 -0.000 0.000 0.290 103 V C -1.846 174.267 176.094 0.032 0.000 1.037 103 V CA -1.808 60.510 62.300 0.030 0.000 0.908 103 V CB 1.843 33.686 31.823 0.032 0.000 0.985 103 V HN 0.066 nan 8.190 nan 0.000 0.454 104 P HA 0.324 nan 4.420 nan 0.000 0.271 104 P C -0.942 176.378 177.300 0.033 0.000 1.220 104 P CA 0.143 63.259 63.100 0.027 0.000 0.768 104 P CB 0.821 32.534 31.700 0.021 0.000 0.848 105 V N 3.207 123.145 119.914 0.040 0.000 3.078 105 V HA 0.623 4.742 4.120 -0.000 0.000 0.311 105 V C 0.099 176.229 176.094 0.061 0.000 1.138 105 V CA -0.484 61.846 62.300 0.051 0.000 1.007 105 V CB 2.182 34.038 31.823 0.056 0.000 1.045 105 V HN 0.826 nan 8.190 nan 0.000 0.432 106 C N 0.813 120.158 119.300 0.074 0.000 3.154 106 C HA 0.822 5.282 4.460 -0.000 0.000 0.312 106 C C 0.229 175.285 174.990 0.110 0.000 1.349 106 C CA -0.980 58.087 59.018 0.081 0.000 1.518 106 C CB 1.128 28.903 27.740 0.059 0.000 1.934 106 C HN 1.115 nan 8.230 nan 0.000 0.462 107 N N -0.129 118.623 118.700 0.088 0.000 2.667 107 N HA -0.146 4.594 4.740 -0.000 0.000 0.263 107 N C -0.590 175.002 175.510 0.136 0.000 1.038 107 N CA 0.728 53.811 53.050 0.054 0.000 0.749 107 N CB -0.911 37.589 38.487 0.022 0.000 0.892 107 N HN 0.796 nan 8.380 nan 0.000 0.546 108 V N 1.179 121.181 119.914 0.146 0.000 2.607 108 V HA 0.226 4.346 4.120 -0.000 0.000 0.289 108 V C 1.012 177.163 176.094 0.094 0.000 1.053 108 V CA -0.567 61.847 62.300 0.190 0.000 0.996 108 V CB 1.474 33.456 31.823 0.266 0.000 0.995 108 V HN 0.293 nan 8.190 nan 0.000 0.476 109 E N 1.852 122.115 120.200 0.104 0.000 2.343 109 E HA 0.174 4.524 4.350 -0.000 0.000 0.269 109 E C 0.707 177.329 176.600 0.036 0.000 1.047 109 E CA -0.115 56.288 56.400 0.004 0.000 0.874 109 E CB 1.234 30.970 29.700 0.060 0.000 1.033 109 E HN 0.653 nan 8.360 nan 0.000 0.409 110 S N 1.361 117.009 115.700 -0.087 0.000 2.406 110 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 110 S C 0.578 175.236 174.600 0.096 0.000 1.030 110 S CA 0.678 58.935 58.200 0.095 0.000 0.958 110 S CB 0.258 63.425 63.200 -0.054 0.000 0.811 110 S HN 0.532 nan 8.310 nan 0.000 0.489 111 S N 1.819 117.536 115.700 0.028 0.000 2.547 111 S HA 0.576 5.046 4.470 -0.000 0.000 0.281 111 S C -3.239 171.372 174.600 0.017 0.000 1.118 111 S CA -1.558 56.659 58.200 0.028 0.000 0.947 111 S CB 1.896 65.106 63.200 0.016 0.000 1.053 111 S HN 0.137 nan 8.310 nan 0.000 0.482 112 P HA 0.099 nan 4.420 nan 0.000 0.259 112 P C 1.143 178.451 177.300 0.013 0.000 1.155 112 P CA 1.943 65.054 63.100 0.018 0.000 0.759 112 P CB -0.194 31.513 31.700 0.012 0.000 0.753 113 G N 3.845 112.658 108.800 0.022 0.000 2.199 113 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 113 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 113 G C 0.602 175.504 174.900 0.004 0.000 0.982 113 G CA 0.499 45.609 45.100 0.016 0.000 0.632 113 G HN 0.586 nan 8.290 nan 0.000 0.529 114 D N -0.016 120.378 120.400 -0.010 0.000 2.378 114 D HA 0.344 4.984 4.640 -0.000 0.000 0.222 114 D C 1.959 178.221 176.300 -0.063 0.000 0.980 114 D CA 1.366 55.341 54.000 -0.042 0.000 0.907 114 D CB -0.608 40.151 40.800 -0.068 0.000 0.899 114 D HN 1.712 nan 8.370 nan 0.000 0.527 115 G N -1.200 107.579 108.800 -0.035 0.000 2.157 115 G HA2 0.106 4.066 3.960 -0.000 0.000 0.239 115 G HA3 0.106 4.066 3.960 -0.000 0.000 0.239 115 G C 0.695 175.410 174.900 -0.308 0.000 0.982 115 G CA 0.067 45.107 45.100 -0.100 0.000 0.650 115 G HN 1.392 nan 8.290 nan 0.000 0.527 116 G N -1.174 107.497 108.800 -0.214 0.000 3.190 116 G HA2 0.307 4.266 3.960 -0.000 0.000 0.686 116 G HA3 0.307 4.266 3.960 -0.000 0.000 0.686 116 G C 0.119 174.843 174.900 -0.293 0.000 1.033 116 G CA 0.551 45.484 45.100 -0.279 0.000 0.797 116 G HN 0.761 nan 8.290 nan 0.000 0.567 117 K N 1.018 121.189 120.400 -0.382 0.000 2.485 117 K HA 0.227 4.547 4.320 -0.000 0.000 0.200 117 K C 0.972 177.317 176.600 -0.425 0.000 1.344 117 K CA 0.487 56.457 56.287 -0.528 0.000 0.948 117 K CB 0.251 32.182 32.500 -0.947 0.000 1.454 117 K HN 0.467 nan 8.250 nan 0.000 0.502 118 F N 2.000 121.942 119.950 -0.013 0.000 2.389 118 F HA 0.418 4.945 4.527 -0.000 0.000 0.337 118 F C 0.762 176.560 175.800 -0.003 0.000 1.112 118 F CA -0.599 57.397 58.000 -0.005 0.000 1.192 118 F CB 0.607 39.608 39.000 0.002 0.000 1.185 118 F HN 0.141 nan 8.300 nan 0.000 0.552 119 A N 2.789 125.734 122.820 0.208 0.000 1.786 119 A HA -0.208 4.112 4.320 -0.000 0.000 0.237 119 A C 0.597 178.218 177.584 0.062 0.000 1.309 119 A CA 0.593 52.695 52.037 0.109 0.000 0.713 119 A CB -0.995 18.066 19.000 0.101 0.000 1.194 119 A HN 0.925 nan 8.150 nan 0.000 0.252 120 R N 0.176 120.695 120.500 0.032 0.000 2.526 120 R HA 0.431 4.771 4.340 -0.000 0.000 0.346 120 R C 0.664 176.956 176.300 -0.012 0.000 0.926 120 R CA 0.341 56.440 56.100 -0.001 0.000 1.147 120 R CB 0.363 30.643 30.300 -0.033 0.000 1.629 120 R HN 1.323 nan 8.270 nan 0.000 0.516 121 A N 1.512 124.332 122.820 0.000 0.000 2.271 121 A HA 0.482 4.802 4.320 -0.000 0.000 0.288 121 A C 0.260 177.840 177.584 -0.007 0.000 1.094 121 A CA -0.277 51.755 52.037 -0.008 0.000 0.828 121 A CB 0.546 19.548 19.000 0.003 0.000 1.091 121 A HN 0.160 nan 8.150 nan 0.000 0.493 122 S N 0.157 115.849 115.700 -0.013 0.000 2.931 122 S HA 0.286 4.756 4.470 -0.000 0.000 0.342 122 S C 1.472 176.070 174.600 -0.003 0.000 1.220 122 S CA 1.116 59.309 58.200 -0.011 0.000 1.045 122 S CB -0.369 62.822 63.200 -0.013 0.000 0.758 122 S HN 2.226 nan 8.310 nan 0.000 0.508 123 G N 1.587 110.385 108.800 -0.002 0.000 2.200 123 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 123 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 123 G C 0.368 175.272 174.900 0.007 0.000 0.993 123 G CA 0.576 45.677 45.100 0.002 0.000 0.701 123 G HN 1.326 nan 8.290 nan 0.000 0.524 124 V N -2.206 117.715 119.914 0.011 0.000 3.403 124 V HA 0.917 5.037 4.120 -0.000 0.000 0.305 124 V C -0.031 176.076 176.094 0.022 0.000 1.060 124 V CA -0.355 61.955 62.300 0.017 0.000 1.053 124 V CB 1.751 33.587 31.823 0.023 0.000 1.198 124 V HN 1.500 nan 8.190 nan 0.000 0.447 125 N N -0.926 117.790 118.700 0.026 0.000 3.171 125 N HA 0.660 5.400 4.740 -0.000 0.000 0.239 125 N C -0.934 174.594 175.510 0.030 0.000 1.275 125 N CA -0.080 52.989 53.050 0.031 0.000 0.920 125 N CB 1.204 39.706 38.487 0.025 0.000 1.554 125 N HN 1.187 nan 8.380 nan 0.000 0.504 126 A N 0.246 123.089 122.820 0.038 0.000 2.239 126 A HA 0.772 5.092 4.320 -0.000 0.000 0.303 126 A C -0.653 176.945 177.584 0.022 0.000 1.114 126 A CA -0.226 51.828 52.037 0.028 0.000 0.871 126 A CB 0.919 19.944 19.000 0.042 0.000 1.201 126 A HN 0.739 nan 8.150 nan 0.000 0.506 127 Q N -0.153 119.655 119.800 0.013 0.000 2.294 127 Q HA 0.481 4.821 4.340 -0.000 0.000 0.264 127 Q C -1.768 174.242 176.000 0.017 0.000 0.992 127 Q CA -0.394 55.418 55.803 0.016 0.000 0.747 127 Q CB 1.264 30.007 28.738 0.010 0.000 1.262 127 Q HN 0.651 nan 8.270 nan 0.000 0.452 128 L N 5.599 126.840 121.223 0.030 0.000 2.433 128 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 128 L C -0.580 176.319 176.870 0.049 0.000 1.128 128 L CA 0.784 55.647 54.840 0.038 0.000 0.875 128 L CB 0.077 42.176 42.059 0.066 0.000 1.171 128 L HN 0.978 nan 8.230 nan 0.000 0.463 129 L N 2.597 123.843 121.223 0.038 0.000 2.379 129 L HA 0.259 4.599 4.340 -0.000 0.000 0.190 129 L C 0.543 177.454 176.870 0.068 0.000 1.111 129 L CA 0.183 55.048 54.840 0.042 0.000 0.820 129 L CB -0.256 41.815 42.059 0.019 0.000 1.046 129 L HN 0.500 nan 8.230 nan 0.000 0.485 130 T N -1.083 113.505 114.554 0.056 0.000 2.855 130 T HA 0.459 4.809 4.350 -0.000 0.000 0.281 130 T C -0.924 173.826 174.700 0.083 0.000 1.007 130 T CA -0.385 61.760 62.100 0.075 0.000 1.009 130 T CB 2.095 70.984 68.868 0.035 0.000 0.983 130 T HN 0.025 nan 8.240 nan 0.000 0.455 131 H N 0.632 119.703 119.070 0.002 0.000 2.850 131 H HA 0.791 5.347 4.556 -0.000 0.000 0.297 131 H C -0.144 175.186 175.328 0.003 0.000 1.508 131 H CA -0.144 55.907 56.048 0.003 0.000 1.513 131 H CB 1.247 31.011 29.762 0.003 0.000 1.803 131 H HN 0.660 nan 8.280 nan 0.000 0.830 132 D N -1.668 118.808 120.400 0.126 0.000 3.056 132 D HA -0.005 4.635 4.640 -0.000 0.000 0.303 132 D C -0.044 176.286 176.300 0.050 0.000 1.195 132 D CA -0.460 53.579 54.000 0.065 0.000 0.721 132 D CB 0.545 41.359 40.800 0.024 0.000 1.276 132 D HN 0.563 nan 8.370 nan 0.000 0.452 133 R N -0.038 120.483 120.500 0.034 0.000 2.223 133 R HA 0.226 4.566 4.340 -0.000 0.000 0.198 133 R C 1.364 177.670 176.300 0.011 0.000 0.984 133 R CA 0.446 56.562 56.100 0.026 0.000 1.018 133 R CB 0.311 30.625 30.300 0.023 0.000 0.945 133 R HN 0.289 nan 8.270 nan 0.000 0.479 134 N N -0.275 118.427 118.700 0.005 0.000 2.571 134 N HA 0.019 4.759 4.740 -0.000 0.000 0.195 134 N C -0.013 175.489 175.510 -0.012 0.000 1.040 134 N CA 0.414 53.463 53.050 -0.002 0.000 0.890 134 N CB 0.833 39.321 38.487 0.001 0.000 1.233 134 N HN -0.085 nan 8.380 nan 0.000 0.435 135 V N 0.776 120.679 119.914 -0.018 0.000 2.656 135 V HA 0.763 4.883 4.120 -0.000 0.000 0.307 135 V C -1.454 174.604 176.094 -0.060 0.000 1.051 135 V CA -0.760 61.522 62.300 -0.030 0.000 0.893 135 V CB 1.592 33.404 31.823 -0.019 0.000 0.999 135 V HN 0.207 nan 8.190 nan 0.000 0.426 136 A N 6.105 128.875 122.820 -0.083 0.000 2.273 136 A HA 0.751 5.071 4.320 -0.000 0.000 0.315 136 A C -0.799 176.737 177.584 -0.081 0.000 1.256 136 A CA -0.472 51.481 52.037 -0.139 0.000 0.851 136 A CB 1.219 20.105 19.000 -0.191 0.000 1.172 136 A HN 0.942 nan 8.150 nan 0.000 0.508 137 V N 3.706 123.584 119.914 -0.061 0.000 2.406 137 V HA 0.365 4.485 4.120 -0.000 0.000 0.272 137 V C -0.079 175.994 176.094 -0.035 0.000 1.043 137 V CA -0.198 62.078 62.300 -0.039 0.000 0.915 137 V CB 1.068 32.877 31.823 -0.022 0.000 0.988 137 V HN 0.602 nan 8.190 nan 0.000 0.466 138 V N 5.064 124.953 119.914 -0.043 0.000 2.604 138 V HA 0.426 4.546 4.120 -0.000 0.000 0.305 138 V C -0.019 176.043 176.094 -0.054 0.000 1.043 138 V CA -1.062 61.216 62.300 -0.037 0.000 0.888 138 V CB 2.006 33.811 31.823 -0.030 0.000 0.995 138 V HN 0.835 nan 8.190 nan 0.000 0.429 139 K N 5.018 125.396 120.400 -0.036 0.000 2.267 139 K HA 0.540 4.860 4.320 -0.000 0.000 0.282 139 K C -0.689 175.883 176.600 -0.047 0.000 1.078 139 K CA -0.454 55.808 56.287 -0.043 0.000 0.903 139 K CB 0.474 32.961 32.500 -0.023 0.000 1.111 139 K HN 0.594 nan 8.250 nan 0.000 0.475 140 L N 6.327 127.500 121.223 -0.082 0.000 2.436 140 L HA 0.208 4.548 4.340 -0.000 0.000 0.265 140 L C -1.024 175.822 176.870 -0.040 0.000 1.168 140 L CA -1.854 52.938 54.840 -0.080 0.000 0.815 140 L CB 0.548 42.504 42.059 -0.172 0.000 1.109 140 L HN 0.584 nan 8.230 nan 0.000 0.462 141 P HA -0.218 nan 4.420 nan 0.000 0.219 141 P C 1.253 178.551 177.300 -0.004 0.000 1.144 141 P CA 1.560 64.660 63.100 0.000 0.000 0.806 141 P CB 0.053 31.763 31.700 0.016 0.000 0.771 142 S N -1.779 113.912 115.700 -0.015 0.000 2.489 142 S HA 0.183 4.653 4.470 -0.000 0.000 0.228 142 S C 1.756 176.346 174.600 -0.016 0.000 0.995 142 S CA 0.881 59.074 58.200 -0.012 0.000 0.934 142 S CB -1.063 62.126 63.200 -0.018 0.000 0.771 142 S HN 0.340 nan 8.310 nan 0.000 0.522 143 G N 0.818 109.603 108.800 -0.025 0.000 2.179 143 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 143 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 143 G C -0.180 174.699 174.900 -0.034 0.000 0.990 143 G CA 0.082 45.169 45.100 -0.023 0.000 0.646 143 G HN 0.756 nan 8.290 nan 0.000 0.517 144 E N 0.796 120.966 120.200 -0.050 0.000 2.366 144 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 144 E C 0.500 177.056 176.600 -0.074 0.000 1.051 144 E CA -0.659 55.703 56.400 -0.063 0.000 0.884 144 E CB 0.223 29.875 29.700 -0.081 0.000 1.006 144 E HN 0.110 nan 8.360 nan 0.000 0.417 145 M N 3.997 123.559 119.600 -0.063 0.000 2.111 145 M HA 0.228 4.708 4.480 -0.000 0.000 0.351 145 M C -0.518 175.735 176.300 -0.078 0.000 1.214 145 M CA -0.498 54.766 55.300 -0.060 0.000 1.120 145 M CB 0.208 32.785 32.600 -0.039 0.000 1.443 145 M HN 0.275 nan 8.290 nan 0.000 0.429 146 K N 3.293 123.629 120.400 -0.107 0.000 2.211 146 K HA 0.393 4.713 4.320 -0.000 0.000 0.275 146 K C -0.559 175.993 176.600 -0.081 0.000 1.024 146 K CA -0.224 55.986 56.287 -0.127 0.000 0.887 146 K CB 0.984 33.340 32.500 -0.240 0.000 1.084 146 K HN 0.460 nan 8.250 nan 0.000 0.463 147 R N 4.364 124.830 120.500 -0.056 0.000 2.234 147 R HA 0.410 4.750 4.340 -0.000 0.000 0.324 147 R C -0.539 175.748 176.300 -0.021 0.000 1.054 147 R CA -0.381 55.698 56.100 -0.035 0.000 0.912 147 R CB 0.480 30.765 30.300 -0.025 0.000 1.030 147 R HN 0.451 nan 8.270 nan 0.000 0.455 148 L N 1.223 122.434 121.223 -0.019 0.000 2.354 148 L HA 0.301 4.640 4.340 -0.000 0.000 0.264 148 L C -0.138 176.727 176.870 -0.009 0.000 1.008 148 L CA -1.121 53.722 54.840 0.005 0.000 0.819 148 L CB 2.120 44.196 42.059 0.029 0.000 1.339 148 L HN 0.527 nan 8.230 nan 0.000 0.420 149 D N 4.022 124.426 120.400 0.007 0.000 2.434 149 D HA 0.013 4.653 4.640 -0.000 0.000 0.252 149 D C -1.547 174.743 176.300 -0.018 0.000 1.185 149 D CA -1.086 52.912 54.000 -0.003 0.000 0.886 149 D CB 1.552 42.357 40.800 0.009 0.000 1.148 149 D HN 0.280 nan 8.370 nan 0.000 0.483 150 P HA -0.183 nan 4.420 nan 0.000 0.224 150 P C 0.976 178.256 177.300 -0.033 0.000 1.142 150 P CA 0.809 63.867 63.100 -0.070 0.000 0.778 150 P CB 0.476 32.128 31.700 -0.080 0.000 0.764 151 Q N -0.524 119.268 119.800 -0.013 0.000 2.378 151 Q HA 0.021 4.361 4.340 -0.000 0.000 0.205 151 Q C 0.383 176.386 176.000 0.004 0.000 0.954 151 Q CA 0.190 55.992 55.803 -0.003 0.000 0.901 151 Q CB -1.107 27.631 28.738 0.001 0.000 0.981 151 Q HN 0.186 nan 8.270 nan 0.000 0.483 152 C N 2.616 121.923 119.300 0.012 0.000 2.638 152 C HA 0.135 4.595 4.460 -0.000 0.000 0.410 152 C C 0.574 175.581 174.990 0.028 0.000 1.404 152 C CA -0.445 58.593 59.018 0.033 0.000 1.651 152 C CB -0.971 26.803 27.740 0.057 0.000 2.495 152 C HN 0.350 nan 8.230 nan 0.000 0.606 153 R N 2.217 122.733 120.500 0.026 0.000 2.679 153 R HA 0.605 4.945 4.340 -0.000 0.000 0.269 153 R C 0.033 176.335 176.300 0.004 0.000 1.076 153 R CA -0.009 56.072 56.100 -0.031 0.000 1.160 153 R CB 0.543 30.775 30.300 -0.114 0.000 1.054 153 R HN 0.856 nan 8.270 nan 0.000 0.507 154 A N 0.736 123.516 122.820 -0.068 0.000 2.610 154 A HA 0.467 4.787 4.320 -0.000 0.000 0.291 154 A C -1.064 176.503 177.584 -0.028 0.000 1.086 154 A CA -0.734 51.325 52.037 0.038 0.000 0.677 154 A CB 1.986 21.031 19.000 0.075 0.000 1.278 154 A HN 0.538 nan 8.150 nan 0.000 0.414 155 T N 1.664 116.261 114.554 0.071 0.000 2.795 155 T HA 0.527 4.877 4.350 -0.000 0.000 0.282 155 T C 0.148 174.879 174.700 0.051 0.000 0.980 155 T CA -0.058 62.076 62.100 0.056 0.000 1.012 155 T CB 0.483 69.426 68.868 0.125 0.000 0.936 155 T HN 0.433 nan 8.240 nan 0.000 0.457 156 I N 3.040 123.629 120.570 0.032 0.000 2.556 156 I HA 0.480 4.650 4.170 -0.000 0.000 0.284 156 I C 1.166 177.301 176.117 0.030 0.000 1.114 156 I CA 0.630 61.948 61.300 0.030 0.000 1.418 156 I CB 0.118 38.131 38.000 0.021 0.000 1.394 156 I HN 0.942 nan 8.210 nan 0.000 0.552 157 G N 4.389 113.206 108.800 0.029 0.000 2.525 157 G HA2 0.036 3.996 3.960 -0.000 0.000 0.685 157 G HA3 0.036 3.996 3.960 -0.000 0.000 0.685 157 G C -0.886 174.031 174.900 0.027 0.000 1.290 157 G CA -0.517 44.598 45.100 0.025 0.000 0.915 157 G HN 0.877 nan 8.290 nan 0.000 0.548 158 V N -1.629 118.298 119.914 0.021 0.000 2.612 158 V HA 0.829 4.949 4.120 -0.000 0.000 0.301 158 V C 1.017 177.122 176.094 0.018 0.000 1.046 158 V CA -0.742 61.570 62.300 0.020 0.000 0.946 158 V CB 1.483 33.315 31.823 0.015 0.000 1.003 158 V HN 1.492 nan 8.190 nan 0.000 0.459 159 V N 4.216 124.140 119.914 0.017 0.000 2.694 159 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 159 V C 1.554 177.650 176.094 0.003 0.000 1.054 159 V CA 0.996 63.302 62.300 0.010 0.000 1.161 159 V CB 0.148 31.975 31.823 0.006 0.000 0.916 159 V HN 1.308 nan 8.190 nan 0.000 0.490 160 G N 2.614 111.414 108.800 -0.001 0.000 2.712 160 G HA2 0.435 4.395 3.960 -0.000 0.000 0.258 160 G HA3 0.435 4.395 3.960 -0.000 0.000 0.258 160 G C 1.080 175.975 174.900 -0.007 0.000 1.241 160 G CA 0.112 45.210 45.100 -0.003 0.000 0.923 160 G HN 1.960 nan 8.290 nan 0.000 0.548 161 G N -1.949 106.847 108.800 -0.006 0.000 2.148 161 G HA2 0.098 4.058 3.960 -0.000 0.000 0.254 161 G HA3 0.098 4.058 3.960 -0.000 0.000 0.254 161 G C 0.961 175.855 174.900 -0.010 0.000 0.981 161 G CA 0.685 45.781 45.100 -0.008 0.000 0.670 161 G HN 1.785 nan 8.290 nan 0.000 0.528 162 G N -1.036 107.760 108.800 -0.008 0.000 2.568 162 G HA2 0.448 4.408 3.960 -0.000 0.000 0.231 162 G HA3 0.448 4.408 3.960 -0.000 0.000 0.231 162 G C 1.610 176.502 174.900 -0.013 0.000 1.261 162 G CA 1.539 46.635 45.100 -0.008 0.000 0.855 162 G HN 1.982 nan 8.290 nan 0.000 0.576 163 G N 0.592 109.383 108.800 -0.014 0.000 2.162 163 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 163 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 163 G C 1.361 176.240 174.900 -0.035 0.000 0.976 163 G CA 1.046 46.133 45.100 -0.021 0.000 0.655 163 G HN 0.934 nan 8.290 nan 0.000 0.533 164 R N -0.084 120.393 120.500 -0.037 0.000 2.105 164 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 164 R C 2.394 178.641 176.300 -0.089 0.000 1.135 164 R CA 2.174 58.238 56.100 -0.060 0.000 0.967 164 R CB -0.557 29.715 30.300 -0.046 0.000 0.861 164 R HN 0.374 nan 8.270 nan 0.000 0.442 165 T N 1.201 115.721 114.554 -0.057 0.000 3.007 165 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 165 T C 0.770 175.437 174.700 -0.055 0.000 1.107 165 T CA 1.279 63.348 62.100 -0.051 0.000 1.118 165 T CB -0.181 68.681 68.868 -0.010 0.000 0.889 165 T HN 0.387 nan 8.240 nan 0.000 0.506 166 D N 0.987 121.356 120.400 -0.051 0.000 2.219 166 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 166 D C 1.015 177.282 176.300 -0.054 0.000 0.970 166 D CA 0.866 54.842 54.000 -0.040 0.000 0.851 166 D CB 0.082 40.864 40.800 -0.031 0.000 0.943 166 D HN 0.359 nan 8.370 nan 0.000 0.488 167 K N 1.953 122.299 120.400 -0.092 0.000 2.211 167 K HA 0.232 4.552 4.320 -0.000 0.000 0.275 167 K C -2.385 174.121 176.600 -0.157 0.000 1.024 167 K CA -1.608 54.616 56.287 -0.105 0.000 0.887 167 K CB 1.539 33.970 32.500 -0.115 0.000 1.084 167 K HN -0.132 nan 8.250 nan 0.000 0.463 168 P HA 0.027 nan 4.420 nan 0.000 0.274 168 P C 0.135 177.380 177.300 -0.092 0.000 1.237 168 P CA -0.149 62.921 63.100 -0.050 0.000 0.793 168 P CB 0.473 32.189 31.700 0.028 0.000 0.977 169 F N 0.454 120.413 119.950 0.017 0.000 2.234 169 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 169 F C 2.170 177.986 175.800 0.025 0.000 1.087 169 F CA 1.147 59.156 58.000 0.015 0.000 1.340 169 F CB -0.334 38.671 39.000 0.007 0.000 1.031 169 F HN 0.061 nan 8.300 nan 0.000 0.500 170 V N -1.673 118.363 119.914 0.202 0.000 0.449 170 V HA -0.409 3.711 4.120 -0.000 0.000 0.092 170 V C 0.139 176.312 176.094 0.131 0.000 2.531 170 V CA 2.201 64.578 62.300 0.129 0.000 3.708 170 V CB -1.635 30.239 31.823 0.085 0.000 0.981 170 V HN 0.482 nan 8.190 nan 0.000 1.031 171 K N -0.574 119.919 120.400 0.156 0.000 2.502 171 K HA 0.907 5.227 4.320 -0.000 0.000 0.257 171 K C 0.623 177.304 176.600 0.134 0.000 0.938 171 K CA -0.187 56.176 56.287 0.127 0.000 0.819 171 K CB 2.412 34.972 32.500 0.099 0.000 1.333 171 K HN 0.410 nan 8.250 nan 0.000 0.434 172 A N 2.214 125.116 122.820 0.138 0.000 1.927 172 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 172 A C 2.062 179.724 177.584 0.130 0.000 1.185 172 A CA 2.385 54.546 52.037 0.206 0.000 0.639 172 A CB -1.568 17.585 19.000 0.254 0.000 0.820 172 A HN 1.002 nan 8.150 nan 0.000 0.451 173 G N -0.071 108.777 108.800 0.078 0.000 2.505 173 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 173 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 173 G C 1.374 176.287 174.900 0.023 0.000 1.145 173 G CA 1.329 46.428 45.100 -0.001 0.000 0.761 173 G HN 0.585 nan 8.290 nan 0.000 0.571 174 N N 0.244 119.024 118.700 0.133 0.000 2.216 174 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 174 N C 2.094 177.668 175.510 0.107 0.000 1.017 174 N CA 0.553 53.747 53.050 0.240 0.000 0.861 174 N CB -0.214 38.463 38.487 0.317 0.000 0.986 174 N HN 0.136 nan 8.380 nan 0.000 0.428 175 K N 0.805 121.083 120.400 -0.204 0.000 2.002 175 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 175 K C 1.861 177.973 176.600 -0.812 0.000 1.048 175 K CA 1.032 56.852 56.287 -0.779 0.000 0.930 175 K CB -0.703 31.189 32.500 -1.015 0.000 0.714 175 K HN 0.330 nan 8.250 nan 0.000 0.438 176 H N 0.636 119.177 119.070 -0.881 0.000 2.272 176 H HA -0.217 4.339 4.556 -0.000 0.000 0.289 176 H C 2.037 177.111 175.328 -0.423 0.000 1.100 176 H CA 2.578 58.217 56.048 -0.682 0.000 1.209 176 H CB -0.159 29.364 29.762 -0.398 0.000 1.348 176 H HN 0.348 nan 8.280 nan 0.000 0.481 177 H N 0.073 119.100 119.070 -0.072 0.000 2.387 177 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 177 H C 2.408 177.666 175.328 -0.116 0.000 1.090 177 H CA 1.476 57.493 56.048 -0.052 0.000 1.332 177 H CB -0.241 29.561 29.762 0.067 0.000 1.386 177 H HN 0.464 nan 8.280 nan 0.000 0.516 178 K N 0.287 120.673 120.400 -0.024 0.000 2.001 178 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 178 K C 2.128 178.652 176.600 -0.127 0.000 1.048 178 K CA 1.093 57.366 56.287 -0.024 0.000 0.932 178 K CB 0.029 32.545 32.500 0.026 0.000 0.715 178 K HN -0.028 nan 8.250 nan 0.000 0.437 179 M N 1.743 121.153 119.600 -0.316 0.000 2.144 179 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 179 M C 1.884 178.076 176.300 -0.180 0.000 1.067 179 M CA 1.621 56.739 55.300 -0.303 0.000 1.095 179 M CB -0.332 31.948 32.600 -0.532 0.000 1.365 179 M HN 0.074 nan 8.290 nan 0.000 0.406 180 K N -0.710 119.559 120.400 -0.219 0.000 2.442 180 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 180 K C 0.907 177.482 176.600 -0.041 0.000 1.044 180 K CA 1.200 57.400 56.287 -0.144 0.000 0.948 180 K CB -0.011 32.383 32.500 -0.177 0.000 0.762 180 K HN 0.333 nan 8.250 nan 0.000 0.472 181 A N 0.613 123.431 122.820 -0.002 0.000 2.500 181 A HA 0.238 4.558 4.320 -0.000 0.000 0.267 181 A C -0.266 177.404 177.584 0.144 0.000 1.290 181 A CA -0.480 51.608 52.037 0.085 0.000 0.928 181 A CB 0.210 19.278 19.000 0.112 0.000 1.066 181 A HN 0.009 nan 8.150 nan 0.000 0.516 182 R N -1.529 119.016 120.500 0.075 0.000 2.888 182 R HA 0.478 4.818 4.340 -0.000 0.000 0.264 182 R C 0.095 176.437 176.300 0.071 0.000 1.045 182 R CA -0.352 55.811 56.100 0.104 0.000 0.962 182 R CB 1.043 31.374 30.300 0.051 0.000 1.210 182 R HN 0.143 nan 8.270 nan 0.000 0.479 183 G N 0.846 109.702 108.800 0.093 0.000 3.101 183 G HA2 0.313 4.273 3.960 -0.000 0.000 0.272 183 G HA3 0.313 4.273 3.960 -0.000 0.000 0.272 183 G C -0.703 174.250 174.900 0.088 0.000 0.801 183 G CA 0.242 45.390 45.100 0.080 0.000 1.978 183 G HN 0.292 nan 8.290 nan 0.000 0.591 184 T N 0.378 114.967 114.554 0.059 0.000 3.105 184 T HA 0.298 4.648 4.350 -0.000 0.000 0.321 184 T C -0.549 174.175 174.700 0.040 0.000 1.135 184 T CA -0.859 61.288 62.100 0.078 0.000 1.053 184 T CB 2.271 71.186 68.868 0.078 0.000 1.133 184 T HN 0.361 nan 8.240 nan 0.000 0.463 185 K N 2.054 122.472 120.400 0.030 0.000 2.339 185 K HA 0.511 4.831 4.320 -0.000 0.000 0.286 185 K C -1.410 175.261 176.600 0.118 0.000 1.050 185 K CA -0.429 55.823 56.287 -0.058 0.000 0.956 185 K CB 0.505 32.902 32.500 -0.172 0.000 0.990 185 K HN 0.675 nan 8.250 nan 0.000 0.475 186 W N 6.621 127.858 121.300 -0.104 0.000 3.167 186 W HA 0.441 5.101 4.660 -0.000 0.000 0.324 186 W C -2.286 174.192 176.519 -0.068 0.000 1.230 186 W CA -1.496 55.803 57.345 -0.078 0.000 1.184 186 W CB 1.086 30.489 29.460 -0.095 0.000 1.414 186 W HN 0.642 nan 8.180 nan 0.000 0.551 187 P HA 0.272 nan 4.420 nan 0.000 0.293 187 P C -1.174 175.758 177.300 -0.612 0.000 1.298 187 P CA -0.069 62.119 63.100 -1.520 0.000 0.757 187 P CB 0.768 31.608 31.700 -1.433 0.000 1.262 188 N N -0.687 117.725 118.700 -0.479 0.000 2.407 188 N HA 0.299 5.039 4.740 -0.000 0.000 0.277 188 N C -0.737 174.668 175.510 -0.175 0.000 0.995 188 N CA -0.432 52.493 53.050 -0.209 0.000 0.903 188 N CB 1.970 40.399 38.487 -0.096 0.000 1.218 188 N HN 0.090 nan 8.380 nan 0.000 0.487 189 V N 2.636 122.469 119.914 -0.135 0.000 2.509 189 V HA 0.321 4.441 4.120 -0.000 0.000 0.284 189 V C 0.706 176.738 176.094 -0.103 0.000 1.047 189 V CA -0.695 61.537 62.300 -0.114 0.000 0.952 189 V CB 1.053 32.818 31.823 -0.097 0.000 0.988 189 V HN 0.483 nan 8.190 nan 0.000 0.469 190 R N 2.786 123.233 120.500 -0.087 0.000 2.438 190 R HA 0.325 4.665 4.340 -0.000 0.000 0.287 190 R C 1.578 177.799 176.300 -0.131 0.000 1.077 190 R CA 0.488 56.539 56.100 -0.082 0.000 1.034 190 R CB 0.470 30.746 30.300 -0.039 0.000 0.993 190 R HN 0.925 nan 8.270 nan 0.000 0.459 191 G N 1.399 110.053 108.800 -0.244 0.000 2.469 191 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 191 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 191 G C 1.053 175.918 174.900 -0.058 0.000 1.150 191 G CA 0.669 45.482 45.100 -0.478 0.000 0.763 191 G HN 0.419 nan 8.290 nan 0.000 0.561 192 V N 1.044 120.989 119.914 0.052 0.000 3.383 192 V HA 0.101 4.221 4.120 -0.000 0.000 0.272 192 V C 2.656 178.760 176.094 0.017 0.000 1.181 192 V CA 1.411 63.742 62.300 0.052 0.000 1.171 192 V CB -0.217 31.606 31.823 0.000 0.000 0.800 192 V HN 0.500 nan 8.190 nan 0.000 0.515 193 A N -1.226 121.589 122.820 -0.007 0.000 2.348 193 A HA 0.429 4.749 4.320 -0.000 0.000 0.224 193 A C 1.037 178.618 177.584 -0.007 0.000 1.227 193 A CA 0.010 52.040 52.037 -0.011 0.000 0.885 193 A CB 0.002 18.985 19.000 -0.028 0.000 0.933 193 A HN 0.468 nan 8.150 nan 0.000 0.506 194 M N -0.311 119.290 119.600 0.001 0.000 2.531 194 M HA 0.322 4.802 4.480 -0.000 0.000 0.262 194 M C -0.380 175.941 176.300 0.035 0.000 1.168 194 M CA -0.830 54.479 55.300 0.015 0.000 0.926 194 M CB 0.224 32.835 32.600 0.018 0.000 1.445 194 M HN 0.031 nan 8.290 nan 0.000 0.531 195 N N 0.146 118.867 118.700 0.035 0.000 2.493 195 N HA 0.286 5.026 4.740 -0.000 0.000 0.275 195 N C 0.540 176.079 175.510 0.047 0.000 1.186 195 N CA 0.020 53.090 53.050 0.034 0.000 0.978 195 N CB 1.385 39.886 38.487 0.024 0.000 1.184 195 N HN 0.762 nan 8.380 nan 0.000 0.487 196 A N 1.312 124.155 122.820 0.038 0.000 1.917 196 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 196 A C 2.082 179.683 177.584 0.029 0.000 1.182 196 A CA 1.751 53.810 52.037 0.036 0.000 0.633 196 A CB -0.831 18.183 19.000 0.023 0.000 0.819 196 A HN 0.501 nan 8.150 nan 0.000 0.448 197 V N 0.146 120.073 119.914 0.022 0.000 2.568 197 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 197 V C 1.561 177.666 176.094 0.018 0.000 1.072 197 V CA 2.713 65.021 62.300 0.013 0.000 1.084 197 V CB -0.550 31.280 31.823 0.011 0.000 0.676 197 V HN 0.574 nan 8.190 nan 0.000 0.469 198 D N -1.980 118.444 120.400 0.040 0.000 2.327 198 D HA 0.140 4.780 4.640 -0.000 0.000 0.205 198 D C 0.411 176.777 176.300 0.110 0.000 0.989 198 D CA 0.545 54.580 54.000 0.059 0.000 0.873 198 D CB 0.389 41.224 40.800 0.059 0.000 0.955 198 D HN 0.678 nan 8.370 nan 0.000 0.515 199 H N -1.313 117.744 119.070 -0.023 0.000 3.085 199 H HA 0.149 4.705 4.556 -0.000 0.000 0.356 199 H C -2.103 173.197 175.328 -0.048 0.000 1.178 199 H CA -0.993 55.024 56.048 -0.051 0.000 1.214 199 H CB 2.298 32.038 29.762 -0.037 0.000 1.881 199 H HN -0.330 nan 8.280 nan 0.000 0.538 200 P HA -0.151 nan 4.420 nan 0.000 0.220 200 P C 0.779 178.144 177.300 0.109 0.000 1.144 200 P CA 1.437 64.394 63.100 -0.237 0.000 0.800 200 P CB 0.116 31.558 31.700 -0.430 0.000 0.772 201 F N -0.567 119.489 119.950 0.176 0.000 2.749 201 F HA 0.227 4.754 4.527 -0.000 0.000 0.300 201 F C 1.891 177.731 175.800 0.066 0.000 1.103 201 F CA -0.648 57.442 58.000 0.151 0.000 1.342 201 F CB 0.153 39.293 39.000 0.233 0.000 1.098 201 F HN -0.092 nan 8.300 nan 0.000 0.586 202 G N 0.487 109.451 108.800 0.273 0.000 2.667 202 G HA2 0.417 4.377 3.960 -0.000 0.000 0.250 202 G HA3 0.417 4.377 3.960 -0.000 0.000 0.250 202 G C 0.257 175.195 174.900 0.062 0.000 1.212 202 G CA 0.446 45.627 45.100 0.134 0.000 0.874 202 G HN 0.473 nan 8.290 nan 0.000 0.561 203 G N -1.691 107.131 108.800 0.037 0.000 2.710 203 G HA2 0.569 4.529 3.960 -0.000 0.000 0.668 203 G HA3 0.569 4.529 3.960 -0.000 0.000 0.668 203 G C 0.464 175.368 174.900 0.008 0.000 1.320 203 G CA 0.365 45.477 45.100 0.020 0.000 0.860 203 G HN 2.946 nan 8.290 nan 0.000 0.538 204 G N -2.208 106.608 108.800 0.026 0.000 2.662 204 G HA2 0.471 4.431 3.960 -0.000 0.000 0.686 204 G HA3 0.471 4.431 3.960 -0.000 0.000 0.686 204 G C 1.181 176.126 174.900 0.075 0.000 1.271 204 G CA 0.788 45.929 45.100 0.068 0.000 0.816 204 G HN 2.404 nan 8.290 nan 0.000 0.608 205 G N -0.259 108.594 108.800 0.088 0.000 2.712 205 G HA2 0.444 4.404 3.960 -0.000 0.000 0.212 205 G HA3 0.444 4.404 3.960 -0.000 0.000 0.212 205 G C 0.759 175.692 174.900 0.057 0.000 1.142 205 G CA 1.387 46.520 45.100 0.056 0.000 0.789 205 G HN 1.203 nan 8.290 nan 0.000 0.535 206 R N -1.062 119.497 120.500 0.099 0.000 2.817 206 R HA 0.478 4.818 4.340 -0.000 0.000 0.268 206 R C -1.388 175.018 176.300 0.178 0.000 1.027 206 R CA -0.881 55.273 56.100 0.090 0.000 0.928 206 R CB 0.880 31.199 30.300 0.031 0.000 1.228 206 R HN -0.031 nan 8.270 nan 0.000 0.469 207 Q N 1.447 121.321 119.800 0.123 0.000 2.377 207 Q HA 0.239 4.579 4.340 -0.000 0.000 0.249 207 Q C -1.162 174.936 176.000 0.163 0.000 1.005 207 Q CA -0.189 55.681 55.803 0.111 0.000 0.912 207 Q CB 0.652 29.417 28.738 0.044 0.000 1.223 207 Q HN 0.723 nan 8.270 nan 0.000 0.459 208 H N -0.073 118.963 119.070 -0.056 0.000 3.064 208 H HA 0.519 5.075 4.556 -0.000 0.000 0.352 208 H C -2.994 172.244 175.328 -0.150 0.000 1.260 208 H CA -2.303 53.684 56.048 -0.102 0.000 1.160 208 H CB 1.019 30.735 29.762 -0.078 0.000 1.879 208 H HN 0.236 nan 8.280 nan 0.000 0.544 209 P HA 0.076 nan 4.420 nan 0.000 0.275 209 P C 0.759 177.813 177.300 -0.411 0.000 1.228 209 P CA 0.223 62.947 63.100 -0.627 0.000 0.786 209 P CB 1.573 32.585 31.700 -1.148 0.000 0.927 210 G N 3.182 111.852 108.800 -0.217 0.000 2.484 210 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 210 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 210 G C 0.606 175.490 174.900 -0.027 0.000 1.219 210 G CA 0.732 45.765 45.100 -0.111 0.000 0.791 210 G HN 0.487 nan 8.290 nan 0.000 0.550 211 K N 0.182 120.604 120.400 0.038 0.000 2.502 211 K HA 0.398 4.718 4.320 -0.000 0.000 0.256 211 K C -2.450 174.173 176.600 0.038 0.000 1.053 211 K CA -1.733 54.586 56.287 0.052 0.000 1.002 211 K CB 0.728 33.278 32.500 0.084 0.000 1.384 211 K HN -0.001 nan 8.250 nan 0.000 0.537 212 P HA 0.094 nan 4.420 nan 0.000 0.275 212 P C -0.687 176.675 177.300 0.104 0.000 1.228 212 P CA -0.068 63.058 63.100 0.043 0.000 0.786 212 P CB 0.844 32.569 31.700 0.041 0.000 0.927 213 K N 0.235 120.691 120.400 0.093 0.000 2.288 213 K HA 0.051 4.371 4.320 -0.000 0.000 0.201 213 K C 0.592 177.303 176.600 0.184 0.000 1.048 213 K CA 0.617 57.038 56.287 0.223 0.000 0.956 213 K CB -0.051 32.546 32.500 0.161 0.000 0.746 213 K HN 0.362 nan 8.250 nan 0.000 0.461 214 S N 1.715 117.479 115.700 0.107 0.000 2.430 214 S HA 0.147 4.617 4.470 -0.000 0.000 0.282 214 S C -0.226 174.413 174.600 0.064 0.000 1.186 214 S CA -0.486 57.759 58.200 0.076 0.000 1.060 214 S CB 0.275 63.506 63.200 0.052 0.000 0.966 214 S HN 0.113 nan 8.310 nan 0.000 0.501 215 I N 3.168 123.769 120.570 0.052 0.000 2.498 215 I HA 0.384 4.554 4.170 -0.000 0.000 0.301 215 I C 0.488 176.614 176.117 0.015 0.000 0.984 215 I CA -0.107 61.210 61.300 0.028 0.000 1.204 215 I CB 1.661 39.663 38.000 0.005 0.000 1.362 215 I HN 0.555 nan 8.210 nan 0.000 0.471 216 S N 5.716 121.421 115.700 0.008 0.000 2.579 216 S HA 0.148 4.618 4.470 -0.000 0.000 0.275 216 S C 1.400 176.000 174.600 -0.001 0.000 1.345 216 S CA -0.117 58.086 58.200 0.005 0.000 1.031 216 S CB 0.608 63.809 63.200 0.002 0.000 0.892 216 S HN 0.709 nan 8.310 nan 0.000 0.529 217 R N 2.035 122.536 120.500 0.001 0.000 2.120 217 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 217 R C 1.144 177.440 176.300 -0.006 0.000 1.123 217 R CA 1.270 57.369 56.100 -0.001 0.000 0.975 217 R CB -0.911 29.389 30.300 0.001 0.000 0.866 217 R HN 0.696 nan 8.270 nan 0.000 0.446 218 N N 0.669 119.365 118.700 -0.007 0.000 2.515 218 N HA -0.022 4.718 4.740 -0.000 0.000 0.185 218 N C 0.302 175.802 175.510 -0.015 0.000 1.109 218 N CA 0.363 53.407 53.050 -0.010 0.000 0.903 218 N CB -0.064 38.418 38.487 -0.008 0.000 0.969 218 N HN 0.081 nan 8.380 nan 0.000 0.450 219 A N 2.965 125.774 122.820 -0.018 0.000 2.540 219 A HA 0.174 4.494 4.320 -0.000 0.000 0.239 219 A C -1.792 175.771 177.584 -0.034 0.000 1.061 219 A CA -0.675 51.345 52.037 -0.028 0.000 0.758 219 A CB -0.156 18.823 19.000 -0.034 0.000 0.991 219 A HN 0.068 nan 8.150 nan 0.000 0.502 220 P HA 0.298 nan 4.420 nan 0.000 0.276 220 P C -2.805 174.462 177.300 -0.054 0.000 1.244 220 P CA -1.580 61.495 63.100 -0.041 0.000 0.801 220 P CB 0.204 31.880 31.700 -0.039 0.000 1.006 221 P HA 0.089 nan 4.420 nan 0.000 0.271 221 P C 0.796 178.051 177.300 -0.075 0.000 1.216 221 P CA 0.775 63.837 63.100 -0.063 0.000 0.776 221 P CB 0.279 31.946 31.700 -0.054 0.000 0.881 222 G N 2.743 111.485 108.800 -0.097 0.000 2.278 222 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.210 222 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.210 222 G C 1.034 175.837 174.900 -0.161 0.000 1.000 222 G CA 0.272 45.303 45.100 -0.114 0.000 0.635 222 G HN 0.640 nan 8.290 nan 0.000 0.495 223 R N 0.619 121.030 120.500 -0.148 0.000 2.412 223 R HA 0.271 4.611 4.340 -0.000 0.000 0.212 223 R C 0.965 177.156 176.300 -0.180 0.000 0.878 223 R CA 0.413 56.408 56.100 -0.174 0.000 1.022 223 R CB 0.129 30.361 30.300 -0.115 0.000 1.265 223 R HN 0.133 nan 8.270 nan 0.000 0.620 224 K N 2.634 122.956 120.400 -0.130 0.000 2.166 224 K HA 0.098 4.418 4.320 -0.000 0.000 0.273 224 K C -0.705 175.822 176.600 -0.122 0.000 1.095 224 K CA -0.097 56.129 56.287 -0.102 0.000 0.985 224 K CB 0.195 32.658 32.500 -0.062 0.000 1.172 224 K HN 0.127 nan 8.250 nan 0.000 0.401 225 V N -0.077 119.734 119.914 -0.172 0.000 3.182 225 V HA 0.870 4.990 4.120 -0.000 0.000 0.308 225 V C 0.377 176.403 176.094 -0.113 0.000 1.240 225 V CA -0.096 62.098 62.300 -0.178 0.000 1.063 225 V CB 1.011 32.611 31.823 -0.370 0.000 1.076 225 V HN 0.840 nan 8.190 nan 0.000 0.446 226 G N 1.037 109.843 108.800 0.011 0.000 2.498 226 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.245 226 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.245 226 G C -0.707 174.275 174.900 0.137 0.000 1.204 226 G CA 0.325 45.556 45.100 0.217 0.000 0.933 226 G HN 1.184 nan 8.290 nan 0.000 0.574 227 D N 1.652 122.136 120.400 0.140 0.000 2.393 227 D HA 0.407 5.047 4.640 -0.000 0.000 0.232 227 D C 0.742 177.079 176.300 0.061 0.000 1.192 227 D CA 0.063 54.116 54.000 0.088 0.000 0.882 227 D CB 0.364 41.214 40.800 0.083 0.000 1.038 227 D HN 0.500 nan 8.370 nan 0.000 0.499 228 I N 1.479 122.075 120.570 0.044 0.000 2.517 228 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 228 I C 1.239 177.371 176.117 0.025 0.000 1.106 228 I CA -0.240 61.076 61.300 0.027 0.000 1.402 228 I CB 0.485 38.496 38.000 0.018 0.000 1.399 228 I HN 0.427 nan 8.210 nan 0.000 0.535 229 A N 4.608 127.440 122.820 0.021 0.000 2.681 229 A HA -0.208 4.112 4.320 -0.000 0.000 0.304 229 A C 0.895 178.492 177.584 0.021 0.000 1.516 229 A CA 0.844 52.892 52.037 0.018 0.000 0.837 229 A CB -2.116 16.892 19.000 0.013 0.000 0.998 229 A HN 0.928 nan 8.150 nan 0.000 0.466 230 S N -0.977 114.740 115.700 0.027 0.000 2.546 230 S HA 0.295 4.765 4.470 -0.000 0.000 0.290 230 S C 0.775 175.388 174.600 0.022 0.000 1.290 230 S CA 0.335 58.551 58.200 0.027 0.000 1.069 230 S CB 0.923 64.144 63.200 0.033 0.000 0.846 230 S HN 0.511 nan 8.310 nan 0.000 0.495 231 K N 2.034 122.445 120.400 0.019 0.000 2.459 231 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 231 K C 0.538 177.147 176.600 0.015 0.000 1.030 231 K CA 0.350 56.646 56.287 0.015 0.000 1.026 231 K CB -0.153 32.355 32.500 0.013 0.000 0.809 231 K HN 0.889 nan 8.250 nan 0.000 0.504 232 R N -1.398 119.112 120.500 0.018 0.000 3.231 232 R HA 0.096 4.436 4.340 -0.000 0.000 0.279 232 R C -1.234 175.078 176.300 0.021 0.000 0.990 232 R CA -0.779 55.331 56.100 0.018 0.000 0.879 232 R CB 0.178 30.487 30.300 0.015 0.000 1.289 232 R HN -0.010 nan 8.270 nan 0.000 0.529 233 T N -1.559 113.007 114.554 0.021 0.000 2.831 233 T HA 0.869 5.219 4.350 -0.000 0.000 0.287 233 T C 0.687 175.399 174.700 0.019 0.000 1.070 233 T CA -0.239 61.874 62.100 0.023 0.000 1.010 233 T CB 1.445 70.329 68.868 0.026 0.000 1.264 233 T HN 1.826 nan 8.240 nan 0.000 0.532 234 G N 0.770 109.582 108.800 0.019 0.000 2.693 234 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.226 234 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.226 234 G C 0.169 175.078 174.900 0.016 0.000 1.354 234 G CA 0.174 45.284 45.100 0.016 0.000 0.873 234 G HN 0.946 nan 8.290 nan 0.000 0.562 235 R N -0.028 120.480 120.500 0.013 0.000 2.412 235 R HA 0.328 4.668 4.340 -0.000 0.000 0.212 235 R C 1.634 177.941 176.300 0.011 0.000 0.878 235 R CA 0.270 56.377 56.100 0.013 0.000 1.022 235 R CB 0.336 30.643 30.300 0.013 0.000 1.265 235 R HN 0.999 nan 8.270 nan 0.000 0.620 236 G N 1.233 110.039 108.800 0.010 0.000 2.484 236 G HA2 0.342 4.302 3.960 -0.000 0.000 0.235 236 G HA3 0.342 4.302 3.960 -0.000 0.000 0.235 236 G C 0.489 175.394 174.900 0.008 0.000 1.282 236 G CA 0.640 45.745 45.100 0.008 0.000 0.857 236 G HN 0.408 nan 8.290 nan 0.000 0.571 237 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