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 1vqp_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 S N 1.935 117.629 115.700 -0.010 0.000 2.693 2 S HA 0.518 4.988 4.470 -0.000 0.000 0.276 2 S C 1.405 175.996 174.600 -0.016 0.000 1.192 2 S CA -0.846 57.348 58.200 -0.010 0.000 0.994 2 S CB 1.702 64.899 63.200 -0.006 0.000 1.012 2 S HN 0.775 nan 8.310 nan 0.000 0.550 3 K N 0.892 121.282 120.400 -0.016 0.000 2.032 3 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 3 K C 2.036 178.614 176.600 -0.037 0.000 1.048 3 K CA 1.436 57.708 56.287 -0.024 0.000 0.927 3 K CB -0.333 32.158 32.500 -0.015 0.000 0.712 3 K HN 0.635 nan 8.250 nan 0.000 0.441 4 K N 0.608 120.995 120.400 -0.021 0.000 2.044 4 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 4 K C 2.102 178.679 176.600 -0.039 0.000 1.049 4 K CA 1.795 58.071 56.287 -0.019 0.000 0.927 4 K CB -0.137 32.369 32.500 0.010 0.000 0.713 4 K HN -0.052 nan 8.250 nan 0.000 0.443 5 K N 1.203 121.588 120.400 -0.025 0.000 2.360 5 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 5 K C 1.431 178.005 176.600 -0.042 0.000 1.046 5 K CA 1.290 57.562 56.287 -0.024 0.000 0.945 5 K CB 0.080 32.571 32.500 -0.014 0.000 0.750 5 K HN 0.059 nan 8.250 nan 0.000 0.464 6 R N -0.625 119.839 120.500 -0.060 0.000 2.334 6 R HA 0.102 4.442 4.340 -0.000 0.000 0.216 6 R C 1.222 177.451 176.300 -0.119 0.000 0.905 6 R CA 0.010 56.069 56.100 -0.069 0.000 1.064 6 R CB 0.336 30.604 30.300 -0.053 0.000 1.046 6 R HN 0.178 nan 8.270 nan 0.000 0.508 7 Q N 0.563 120.243 119.800 -0.201 0.000 2.297 7 Q HA -0.000 4.340 4.340 -0.000 0.000 0.204 7 Q C 0.415 176.212 176.000 -0.338 0.000 0.962 7 Q CA 0.752 56.306 55.803 -0.415 0.000 0.879 7 Q CB 0.057 28.269 28.738 -0.875 0.000 0.947 7 Q HN 0.084 nan 8.270 nan 0.000 0.462 8 R N 0.506 120.919 120.500 -0.144 0.000 2.458 8 R HA 0.139 4.479 4.340 -0.000 0.000 0.303 8 R C 0.932 177.222 176.300 -0.016 0.000 1.013 8 R CA 1.051 57.140 56.100 -0.019 0.000 1.026 8 R CB -0.079 30.227 30.300 0.010 0.000 0.948 8 R HN 0.484 nan 8.270 nan 0.000 0.417 9 G N 1.188 110.001 108.800 0.021 0.000 2.213 9 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.226 9 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.226 9 G C 0.813 175.719 174.900 0.011 0.000 0.992 9 G CA 0.428 45.535 45.100 0.012 0.000 0.632 9 G HN 0.609 nan 8.290 nan 0.000 0.511 10 S N 0.139 115.840 115.700 0.002 0.000 2.496 10 S HA 0.193 4.662 4.470 -0.000 0.000 0.224 10 S C 1.636 176.273 174.600 0.062 0.000 0.996 10 S CA 1.407 59.611 58.200 0.007 0.000 0.927 10 S CB 0.180 63.351 63.200 -0.048 0.000 0.774 10 S HN 1.597 nan 8.310 nan 0.000 0.524 11 R N 0.065 120.633 120.500 0.113 0.000 1.242 11 R HA -0.263 4.076 4.340 -0.000 0.000 0.031 11 R C 1.288 177.683 176.300 0.159 0.000 0.958 11 R CA 2.547 58.711 56.100 0.107 0.000 1.982 11 R CB -2.623 27.700 30.300 0.038 0.000 0.179 11 R HN 0.658 nan 8.270 nan 0.000 0.729 12 T N -2.099 112.541 114.554 0.144 0.000 3.107 12 T HA 0.162 4.512 4.350 -0.000 0.000 0.249 12 T C 0.449 175.281 174.700 0.219 0.000 1.096 12 T CA 0.647 62.833 62.100 0.143 0.000 1.012 12 T CB -0.319 68.607 68.868 0.097 0.000 0.977 12 T HN 0.622 nan 8.240 nan 0.000 0.527 13 H N 1.201 120.282 119.070 0.018 0.000 2.655 13 H HA -0.216 4.340 4.556 -0.000 0.000 0.313 13 H C 1.552 176.892 175.328 0.021 0.000 1.141 13 H CA 0.442 56.501 56.048 0.018 0.000 1.138 13 H CB -1.622 28.151 29.762 0.018 0.000 1.446 13 H HN 0.810 nan 8.280 nan 0.000 0.415 14 G N -1.304 107.550 108.800 0.089 0.000 2.184 14 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 14 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 14 G C 1.216 176.161 174.900 0.076 0.000 0.975 14 G CA 0.544 45.682 45.100 0.063 0.000 0.642 14 G HN 0.815 nan 8.290 nan 0.000 0.536 15 G N -0.275 108.580 108.800 0.092 0.000 2.813 15 G HA2 0.518 4.478 3.960 -0.000 0.000 0.209 15 G HA3 0.518 4.478 3.960 -0.000 0.000 0.209 15 G C 1.578 176.518 174.900 0.066 0.000 1.150 15 G CA 1.537 46.687 45.100 0.083 0.000 0.785 15 G HN 2.101 nan 8.290 nan 0.000 0.535 16 G N -0.275 108.561 108.800 0.060 0.000 2.499 16 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.232 16 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.232 16 G C 0.393 175.326 174.900 0.054 0.000 1.251 16 G CA 0.226 45.357 45.100 0.051 0.000 0.917 16 G HN 1.258 nan 8.290 nan 0.000 0.580 17 S N 0.588 116.317 115.700 0.049 0.000 2.558 17 S HA 0.138 4.607 4.470 -0.000 0.000 0.291 17 S C 1.712 176.358 174.600 0.076 0.000 1.306 17 S CA 1.001 59.245 58.200 0.074 0.000 1.056 17 S CB 0.270 63.500 63.200 0.050 0.000 0.836 17 S HN 1.850 nan 8.310 nan 0.000 0.504 18 H N 3.808 122.862 119.070 -0.025 0.000 2.567 18 H HA 0.160 4.716 4.556 -0.000 0.000 0.276 18 H C 0.790 176.082 175.328 -0.060 0.000 1.016 18 H CA 0.867 56.892 56.048 -0.038 0.000 1.186 18 H CB -0.138 29.609 29.762 -0.026 0.000 1.351 18 H HN 0.698 nan 8.280 nan 0.000 0.605 19 K N 0.013 120.190 120.400 -0.371 0.000 2.367 19 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 19 K C 1.192 177.627 176.600 -0.275 0.000 1.027 19 K CA -0.070 55.975 56.287 -0.403 0.000 1.075 19 K CB 0.505 32.848 32.500 -0.261 0.000 0.845 19 K HN 0.189 nan 8.250 nan 0.000 0.529 20 N N 1.533 120.074 118.700 -0.266 0.000 2.132 20 N HA -0.063 4.677 4.740 -0.000 0.000 0.187 20 N C 0.391 175.404 175.510 -0.827 0.000 1.038 20 N CA 0.950 53.733 53.050 -0.445 0.000 0.846 20 N CB 0.005 38.304 38.487 -0.312 0.000 1.012 20 N HN 0.023 nan 8.380 nan 0.000 0.429 21 R N 1.896 122.071 120.500 -0.541 0.000 2.878 21 R HA 0.177 4.517 4.340 -0.000 0.000 0.239 21 R C 0.600 176.786 176.300 -0.191 0.000 1.515 21 R CA 0.161 56.044 56.100 -0.361 0.000 1.210 21 R CB 0.385 30.611 30.300 -0.123 0.000 1.209 21 R HN 0.230 nan 8.270 nan 0.000 0.610 22 R N -0.058 120.342 120.500 -0.166 0.000 2.618 22 R HA 0.397 4.737 4.340 -0.000 0.000 0.108 22 R C 1.056 177.351 176.300 -0.008 0.000 1.220 22 R CA -0.492 55.560 56.100 -0.079 0.000 1.020 22 R CB -0.141 30.105 30.300 -0.089 0.000 0.950 22 R HN 0.437 nan 8.270 nan 0.000 0.397 23 G N -0.450 108.354 108.800 0.007 0.000 2.582 23 G HA2 0.302 4.261 3.960 -0.000 0.000 0.232 23 G HA3 0.302 4.261 3.960 -0.000 0.000 0.232 23 G C 0.572 175.509 174.900 0.061 0.000 1.458 23 G CA 0.222 45.338 45.100 0.028 0.000 1.062 23 G HN 0.494 nan 8.290 nan 0.000 0.566 24 A N -0.890 121.960 122.820 0.050 0.000 2.216 24 A HA 0.168 4.488 4.320 -0.000 0.000 0.214 24 A C 2.382 180.007 177.584 0.068 0.000 1.160 24 A CA 1.823 53.894 52.037 0.058 0.000 0.725 24 A CB -0.779 18.247 19.000 0.043 0.000 0.784 24 A HN 0.912 nan 8.150 nan 0.000 0.472 25 G N -1.242 107.597 108.800 0.065 0.000 2.432 25 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 25 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 25 G C 1.415 176.381 174.900 0.109 0.000 1.135 25 G CA 1.197 46.333 45.100 0.061 0.000 0.767 25 G HN 0.710 nan 8.290 nan 0.000 0.550 26 H N 0.785 119.858 119.070 0.006 0.000 2.545 26 H HA 0.136 4.692 4.556 -0.000 0.000 0.282 26 H C 2.055 177.397 175.328 0.024 0.000 1.020 26 H CA 0.730 56.783 56.048 0.008 0.000 1.243 26 H CB 0.127 29.890 29.762 0.001 0.000 1.377 26 H HN 0.332 nan 8.280 nan 0.000 0.581 27 R N -1.308 119.204 120.500 0.020 0.000 2.543 27 R HA 0.245 4.585 4.340 -0.000 0.000 0.323 27 R C 0.865 177.195 176.300 0.051 0.000 1.002 27 R CA 0.360 56.446 56.100 -0.023 0.000 1.106 27 R CB 0.660 30.960 30.300 -0.000 0.000 1.280 27 R HN 0.291 nan 8.270 nan 0.000 0.549 28 G N 1.251 110.103 108.800 0.087 0.000 2.225 28 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.267 28 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.267 28 G C 0.416 175.455 174.900 0.231 0.000 1.024 28 G CA 0.295 45.505 45.100 0.182 0.000 0.784 28 G HN 0.799 nan 8.290 nan 0.000 0.507 29 G N -2.067 106.805 108.800 0.119 0.000 2.515 29 G HA2 0.269 4.228 3.960 -0.000 0.000 0.686 29 G HA3 0.269 4.228 3.960 -0.000 0.000 0.686 29 G C -0.407 174.535 174.900 0.068 0.000 1.274 29 G CA -0.173 44.986 45.100 0.099 0.000 0.874 29 G HN 0.833 nan 8.290 nan 0.000 0.631 30 R N 0.538 121.069 120.500 0.050 0.000 2.441 30 R HA 0.576 4.916 4.340 -0.000 0.000 0.284 30 R C 1.419 177.739 176.300 0.033 0.000 1.070 30 R CA 0.803 56.926 56.100 0.037 0.000 1.047 30 R CB 1.046 31.363 30.300 0.030 0.000 1.016 30 R HN 2.303 nan 8.270 nan 0.000 0.477 31 G N 2.331 111.149 108.800 0.030 0.000 2.583 31 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.292 31 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.292 31 G C -0.110 174.814 174.900 0.040 0.000 1.203 31 G CA 0.325 45.444 45.100 0.031 0.000 0.987 31 G HN 0.669 nan 8.290 nan 0.000 0.554 32 D N 2.545 122.971 120.400 0.044 0.000 2.690 32 D HA 0.490 5.130 4.640 -0.000 0.000 0.236 32 D C 1.160 177.447 176.300 -0.022 0.000 1.218 32 D CA 0.801 54.834 54.000 0.055 0.000 0.829 32 D CB -0.333 40.530 40.800 0.104 0.000 1.009 32 D HN 0.828 nan 8.370 nan 0.000 0.482 33 A N -0.459 122.356 122.820 -0.008 0.000 2.511 33 A HA 0.439 4.759 4.320 -0.000 0.000 0.242 33 A C 1.553 179.059 177.584 -0.129 0.000 1.069 33 A CA 0.612 52.641 52.037 -0.014 0.000 0.763 33 A CB 0.207 19.242 19.000 0.059 0.000 1.001 33 A HN 0.400 nan 8.150 nan 0.000 0.498 34 G N 2.184 110.890 108.800 -0.156 0.000 2.143 34 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.249 34 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.249 34 G C 0.731 175.397 174.900 -0.391 0.000 0.981 34 G CA 0.796 45.664 45.100 -0.386 0.000 0.665 34 G HN 1.530 nan 8.290 nan 0.000 0.528 35 R N 0.866 121.132 120.500 -0.390 0.000 2.377 35 R HA 0.109 4.449 4.340 -0.000 0.000 0.207 35 R C 1.385 177.480 176.300 -0.342 0.000 1.075 35 R CA 1.912 57.614 56.100 -0.664 0.000 1.035 35 R CB -0.258 29.440 30.300 -1.003 0.000 0.857 35 R HN 0.486 nan 8.270 nan 0.000 0.475 36 D N -2.075 118.217 120.400 -0.180 0.000 2.520 36 D HA 0.123 4.763 4.640 -0.000 0.000 0.223 36 D C 0.377 176.647 176.300 -0.050 0.000 1.186 36 D CA -0.237 53.711 54.000 -0.086 0.000 0.821 36 D CB 0.343 41.093 40.800 -0.082 0.000 1.072 36 D HN -0.054 nan 8.370 nan 0.000 0.518 37 K N 0.491 120.875 120.400 -0.027 0.000 4.650 37 K HA 0.143 4.463 4.320 -0.000 0.000 0.256 37 K C 1.900 178.593 176.600 0.154 0.000 1.139 37 K CA 0.217 56.543 56.287 0.066 0.000 1.927 37 K CB -0.993 31.599 32.500 0.154 0.000 2.928 37 K HN 0.077 nan 8.250 nan 0.000 0.661 38 H N 1.550 120.667 119.070 0.079 0.000 2.456 38 H HA 0.078 4.634 4.556 -0.000 0.000 0.296 38 H C -0.164 175.226 175.328 0.105 0.000 1.079 38 H CA 1.050 57.160 56.048 0.104 0.000 1.322 38 H CB 0.069 29.871 29.762 0.067 0.000 1.388 38 H HN 0.344 nan 8.280 nan 0.000 0.538 39 E N 0.872 120.919 120.200 -0.255 0.000 2.815 39 E HA 0.102 4.452 4.350 -0.000 0.000 0.211 39 E C 0.412 176.920 176.600 -0.154 0.000 1.004 39 E CA -0.480 55.825 56.400 -0.158 0.000 1.173 39 E CB -0.118 29.464 29.700 -0.196 0.000 1.163 39 E HN 0.476 nan 8.360 nan 0.000 0.449 40 F N 0.112 119.906 119.950 -0.260 0.000 2.293 40 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 40 F C 1.020 176.746 175.800 -0.124 0.000 1.086 40 F CA 0.289 58.141 58.000 -0.247 0.000 1.375 40 F CB -0.529 38.302 39.000 -0.281 0.000 1.045 40 F HN 0.013 nan 8.300 nan 0.000 0.516 41 H N 2.732 121.307 119.070 -0.826 0.000 3.094 41 H HA -0.040 4.516 4.556 -0.000 0.000 0.320 41 H C 0.646 175.882 175.328 -0.152 0.000 1.000 41 H CA 0.899 56.592 56.048 -0.591 0.000 1.413 41 H CB -0.300 29.123 29.762 -0.565 0.000 1.405 41 H HN 0.516 nan 8.280 nan 0.000 0.586 42 N N 0.085 118.805 118.700 0.033 0.000 2.857 42 N HA -0.241 4.499 4.740 -0.000 0.000 0.242 42 N C -0.479 175.033 175.510 0.004 0.000 0.983 42 N CA 0.562 53.623 53.050 0.018 0.000 0.934 42 N CB -1.074 37.398 38.487 -0.025 0.000 1.115 42 N HN 0.646 nan 8.380 nan 0.000 0.593 43 H N 1.167 120.240 119.070 0.004 0.000 2.511 43 H HA 0.235 4.791 4.556 -0.000 0.000 0.346 43 H C 0.243 175.586 175.328 0.025 0.000 1.128 43 H CA -0.076 55.977 56.048 0.009 0.000 1.342 43 H CB 0.707 30.476 29.762 0.011 0.000 1.470 43 H HN 0.064 nan 8.280 nan 0.000 0.546 44 E N 4.081 124.349 120.200 0.114 0.000 2.418 44 E HA 0.030 4.379 4.350 -0.000 0.000 0.261 44 E C -1.934 174.731 176.600 0.110 0.000 1.070 44 E CA -1.479 54.971 56.400 0.083 0.000 0.931 44 E CB 0.287 30.016 29.700 0.049 0.000 0.954 44 E HN 0.522 nan 8.360 nan 0.000 0.439 45 P HA 0.071 nan 4.420 nan 0.000 0.272 45 P C -0.296 177.028 177.300 0.041 0.000 1.240 45 P CA -0.096 63.039 63.100 0.058 0.000 0.791 45 P CB 0.670 32.395 31.700 0.041 0.000 0.978 46 L N 0.417 121.653 121.223 0.022 0.000 2.452 46 L HA 0.570 4.910 4.340 -0.000 0.000 0.267 46 L C 1.228 178.105 176.870 0.010 0.000 1.188 46 L CA 0.624 55.471 54.840 0.011 0.000 0.821 46 L CB -0.158 41.897 42.059 -0.007 0.000 1.102 46 L HN 0.831 nan 8.230 nan 0.000 0.470 47 G N 1.316 110.122 108.800 0.010 0.000 2.357 47 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.643 47 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.643 47 G C -1.511 173.399 174.900 0.016 0.000 1.358 47 G CA -0.956 44.151 45.100 0.011 0.000 0.986 47 G HN 0.462 nan 8.290 nan 0.000 0.620 48 K N -0.515 119.895 120.400 0.017 0.000 2.123 48 K HA 0.806 5.126 4.320 -0.000 0.000 0.248 48 K C -0.270 176.346 176.600 0.027 0.000 0.969 48 K CA -0.581 55.719 56.287 0.023 0.000 0.882 48 K CB 1.889 34.405 32.500 0.026 0.000 1.080 48 K HN 0.709 nan 8.250 nan 0.000 0.441 49 S N 0.308 116.028 115.700 0.032 0.000 2.562 49 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 49 S C -0.364 174.266 174.600 0.050 0.000 1.160 49 S CA 0.251 58.473 58.200 0.037 0.000 0.933 49 S CB 0.925 64.139 63.200 0.024 0.000 1.100 49 S HN 0.988 nan 8.310 nan 0.000 0.468 50 G N 3.295 112.145 108.800 0.083 0.000 2.641 50 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.254 50 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.254 50 G C -0.515 174.515 174.900 0.216 0.000 1.315 50 G CA 0.630 45.812 45.100 0.136 0.000 0.907 50 G HN 1.994 nan 8.290 nan 0.000 0.572 51 F N -2.294 117.658 119.950 0.003 0.000 2.754 51 F HA 0.905 5.431 4.527 -0.000 0.000 0.320 51 F C -0.677 175.124 175.800 0.002 0.000 1.156 51 F CA -1.384 56.617 58.000 0.003 0.000 0.950 51 F CB 1.342 40.344 39.000 0.003 0.000 1.388 51 F HN 0.615 nan 8.300 nan 0.000 0.485 52 K N 1.380 121.739 120.400 -0.067 0.000 2.422 52 K HA 0.517 4.837 4.320 -0.000 0.000 0.251 52 K C -1.205 175.425 176.600 0.052 0.000 0.933 52 K CA -0.992 55.186 56.287 -0.181 0.000 0.798 52 K CB 2.907 35.370 32.500 -0.062 0.000 1.238 52 K HN 0.607 nan 8.250 nan 0.000 0.428 53 R N 1.918 122.406 120.500 -0.020 0.000 2.528 53 R HA 0.302 4.642 4.340 -0.000 0.000 0.271 53 R C -2.208 174.129 176.300 0.062 0.000 1.056 53 R CA -1.841 54.333 56.100 0.123 0.000 1.117 53 R CB 0.300 30.663 30.300 0.105 0.000 1.085 53 R HN 0.392 nan 8.270 nan 0.000 0.530 54 P HA -0.049 nan 4.420 nan 0.000 0.265 54 P C -0.376 176.938 177.300 0.024 0.000 1.193 54 P CA 0.228 63.353 63.100 0.041 0.000 0.765 54 P CB 0.644 32.369 31.700 0.042 0.000 0.823 55 Q N 2.241 122.048 119.800 0.012 0.000 2.308 55 Q HA -0.191 4.149 4.340 -0.000 0.000 0.209 55 Q C 1.393 177.396 176.000 0.004 0.000 0.985 55 Q CA 1.494 57.298 55.803 0.002 0.000 0.881 55 Q CB -0.302 28.435 28.738 -0.003 0.000 0.917 55 Q HN 0.626 nan 8.270 nan 0.000 0.443 56 K N -0.670 119.737 120.400 0.011 0.000 2.387 56 K HA 0.152 4.472 4.320 -0.000 0.000 0.198 56 K C 0.758 177.369 176.600 0.017 0.000 1.022 56 K CA 0.132 56.426 56.287 0.011 0.000 1.128 56 K CB 0.777 33.283 32.500 0.011 0.000 0.853 56 K HN -0.069 nan 8.250 nan 0.000 0.523 57 V N 1.000 120.928 119.914 0.022 0.000 3.380 57 V HA 0.097 4.217 4.120 -0.000 0.000 0.307 57 V C -0.057 176.055 176.094 0.030 0.000 1.434 57 V CA -0.194 62.124 62.300 0.030 0.000 1.075 57 V CB 0.019 31.866 31.823 0.039 0.000 0.954 57 V HN 0.289 nan 8.190 nan 0.000 0.444 58 Q N 0.829 120.640 119.800 0.018 0.000 2.245 58 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 58 Q C -0.625 175.378 176.000 0.006 0.000 0.942 58 Q CA -0.190 55.619 55.803 0.010 0.000 0.896 58 Q CB 2.070 30.803 28.738 -0.007 0.000 1.272 58 Q HN 0.488 nan 8.270 nan 0.000 0.442 59 E N 1.574 121.779 120.200 0.009 0.000 2.171 59 E HA 0.193 4.543 4.350 -0.000 0.000 0.271 59 E C -1.118 175.437 176.600 -0.075 0.000 0.916 59 E CA -0.426 55.972 56.400 -0.004 0.000 0.774 59 E CB 1.751 31.499 29.700 0.081 0.000 1.128 59 E HN 0.374 nan 8.360 nan 0.000 0.403 60 E N 2.568 122.686 120.200 -0.137 0.000 2.102 60 E HA 0.433 4.783 4.350 -0.000 0.000 0.263 60 E C -1.283 175.112 176.600 -0.343 0.000 0.894 60 E CA -0.656 55.636 56.400 -0.181 0.000 0.746 60 E CB 0.942 30.568 29.700 -0.124 0.000 1.129 60 E HN 0.576 nan 8.360 nan 0.000 0.416 61 A N 3.256 125.801 122.820 -0.458 0.000 2.354 61 A HA 0.629 4.949 4.320 -0.000 0.000 0.269 61 A C -0.123 177.247 177.584 -0.357 0.000 1.109 61 A CA -0.145 51.459 52.037 -0.722 0.000 0.800 61 A CB 0.991 19.544 19.000 -0.745 0.000 1.045 61 A HN 0.670 nan 8.150 nan 0.000 0.489 62 A N 2.172 124.810 122.820 -0.303 0.000 2.276 62 A HA 0.630 4.949 4.320 -0.000 0.000 0.300 62 A C 0.590 178.107 177.584 -0.112 0.000 1.235 62 A CA 0.219 52.162 52.037 -0.157 0.000 0.867 62 A CB -0.198 18.733 19.000 -0.116 0.000 1.137 62 A HN 1.414 nan 8.150 nan 0.000 0.527 63 T N 0.035 114.539 114.554 -0.083 0.000 2.950 63 T HA 0.799 5.149 4.350 -0.000 0.000 0.288 63 T C -0.329 174.344 174.700 -0.045 0.000 1.035 63 T CA -0.725 61.340 62.100 -0.057 0.000 1.028 63 T CB 1.354 70.197 68.868 -0.042 0.000 1.109 63 T HN 0.984 nan 8.240 nan 0.000 0.514 64 I N 0.197 120.745 120.570 -0.037 0.000 2.785 64 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 64 I C -1.829 174.281 176.117 -0.012 0.000 1.446 64 I CA -0.757 60.528 61.300 -0.026 0.000 1.028 64 I CB 2.129 40.111 38.000 -0.030 0.000 1.349 64 I HN 0.706 nan 8.210 nan 0.000 0.438 65 D N 5.963 126.361 120.400 -0.002 0.000 2.210 65 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 65 D C 1.383 177.695 176.300 0.020 0.000 1.062 65 D CA -0.191 53.816 54.000 0.012 0.000 0.891 65 D CB 2.485 43.291 40.800 0.010 0.000 1.186 65 D HN 0.475 nan 8.370 nan 0.000 0.432 66 V N 2.017 121.954 119.914 0.039 0.000 2.370 66 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 66 V C 2.299 178.413 176.094 0.033 0.000 1.068 66 V CA 1.917 64.246 62.300 0.049 0.000 1.061 66 V CB -0.795 31.066 31.823 0.063 0.000 0.656 66 V HN 0.623 nan 8.190 nan 0.000 0.455 67 R N 0.788 121.302 120.500 0.024 0.000 2.103 67 R HA -0.270 4.070 4.340 -0.000 0.000 0.242 67 R C 2.457 178.762 176.300 0.009 0.000 1.142 67 R CA 2.314 58.423 56.100 0.016 0.000 0.960 67 R CB -0.465 29.841 30.300 0.010 0.000 0.858 67 R HN 0.784 nan 8.270 nan 0.000 0.439 68 E N 0.271 120.474 120.200 0.004 0.000 2.047 68 E HA -0.166 4.183 4.350 -0.000 0.000 0.191 68 E C 2.073 178.666 176.600 -0.012 0.000 0.987 68 E CA 1.431 57.828 56.400 -0.006 0.000 0.799 68 E CB -0.068 29.626 29.700 -0.009 0.000 0.752 68 E HN 0.457 nan 8.360 nan 0.000 0.449 69 I N 1.023 121.589 120.570 -0.007 0.000 2.113 69 I HA -0.269 3.900 4.170 -0.000 0.000 0.238 69 I C 2.344 178.438 176.117 -0.038 0.000 1.070 69 I CA 1.715 63.004 61.300 -0.019 0.000 1.332 69 I CB -0.362 37.641 38.000 0.005 0.000 1.044 69 I HN 0.166 nan 8.210 nan 0.000 0.402 70 D N 0.787 121.189 120.400 0.003 0.000 2.149 70 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 70 D C 2.032 178.355 176.300 0.038 0.000 0.990 70 D CA 1.295 55.323 54.000 0.046 0.000 0.839 70 D CB 0.063 40.923 40.800 0.100 0.000 0.948 70 D HN 0.323 nan 8.370 nan 0.000 0.460 71 E N -0.659 119.550 120.200 0.015 0.000 2.338 71 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 71 E C 0.630 177.210 176.600 -0.033 0.000 1.007 71 E CA 0.474 56.880 56.400 0.011 0.000 0.849 71 E CB 0.064 29.767 29.700 0.004 0.000 0.774 71 E HN 0.376 nan 8.360 nan 0.000 0.506 72 N N 0.575 119.230 118.700 -0.075 0.000 2.282 72 N HA 0.013 4.753 4.740 -0.000 0.000 0.240 72 N C 1.544 176.939 175.510 -0.191 0.000 1.182 72 N CA 0.182 53.171 53.050 -0.102 0.000 0.874 72 N CB 1.169 39.615 38.487 -0.069 0.000 1.126 72 N HN 0.031 nan 8.380 nan 0.000 0.516 73 V N -0.056 119.662 119.914 -0.327 0.000 2.219 73 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 73 V C 2.724 178.491 176.094 -0.546 0.000 1.053 73 V CA 2.499 64.417 62.300 -0.637 0.000 1.009 73 V CB -1.887 29.216 31.823 -1.199 0.000 0.636 73 V HN 0.312 nan 8.190 nan 0.000 0.445 74 T N -0.012 114.298 114.554 -0.405 0.000 2.720 74 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 74 T C 1.970 176.624 174.700 -0.076 0.000 1.037 74 T CA 2.163 64.176 62.100 -0.145 0.000 1.144 74 T CB -0.946 67.889 68.868 -0.054 0.000 0.864 74 T HN 0.483 nan 8.240 nan 0.000 0.444 75 L N 0.218 121.389 121.223 -0.087 0.000 2.131 75 L HA 0.121 4.461 4.340 -0.000 0.000 0.210 75 L C 1.753 178.595 176.870 -0.046 0.000 1.092 75 L CA 0.878 55.688 54.840 -0.050 0.000 0.759 75 L CB -0.753 41.277 42.059 -0.048 0.000 0.903 75 L HN 0.283 nan 8.230 nan 0.000 0.435 76 L N 0.795 121.972 121.223 -0.077 0.000 2.727 76 L HA 0.139 4.479 4.340 -0.000 0.000 0.237 76 L C 1.811 178.674 176.870 -0.011 0.000 1.370 76 L CA -0.488 54.321 54.840 -0.052 0.000 1.248 76 L CB -0.033 41.978 42.059 -0.081 0.000 1.556 76 L HN 0.112 nan 8.230 nan 0.000 0.420 77 A N 0.652 123.478 122.820 0.011 0.000 2.067 77 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 77 A C 2.126 179.736 177.584 0.045 0.000 1.158 77 A CA 1.228 53.294 52.037 0.049 0.000 0.661 77 A CB -0.074 18.949 19.000 0.039 0.000 0.801 77 A HN 0.540 nan 8.150 nan 0.000 0.452 78 A N -0.242 122.593 122.820 0.026 0.000 2.268 78 A HA 0.282 4.602 4.320 -0.000 0.000 0.221 78 A C -0.341 177.260 177.584 0.029 0.000 1.287 78 A CA 0.155 52.206 52.037 0.023 0.000 0.902 78 A CB -0.215 18.793 19.000 0.012 0.000 0.877 78 A HN 0.343 nan 8.150 nan 0.000 0.487 79 D N 0.414 120.841 120.400 0.045 0.000 2.890 79 D HA 0.229 4.869 4.640 -0.000 0.000 0.233 79 D C -1.423 174.934 176.300 0.094 0.000 1.306 79 D CA -0.427 53.607 54.000 0.056 0.000 0.929 79 D CB 1.052 41.877 40.800 0.042 0.000 1.512 79 D HN 0.131 nan 8.370 nan 0.000 0.568 80 D N 0.295 120.739 120.400 0.074 0.000 3.269 80 D HA -0.105 4.535 4.640 -0.000 0.000 0.103 80 D C -0.425 175.934 176.300 0.100 0.000 0.912 80 D CA 1.122 55.165 54.000 0.071 0.000 0.458 80 D CB 0.515 41.350 40.800 0.057 0.000 0.932 80 D HN -0.041 nan 8.370 nan 0.000 0.420 81 V N 1.488 121.411 119.914 0.015 0.000 2.447 81 V HA 0.692 4.812 4.120 -0.000 0.000 0.292 81 V C 0.442 176.449 176.094 -0.144 0.000 1.021 81 V CA -0.401 61.827 62.300 -0.119 0.000 0.850 81 V CB 1.287 33.023 31.823 -0.145 0.000 1.005 81 V HN 0.756 nan 8.190 nan 0.000 0.426 82 A N 4.013 126.733 122.820 -0.166 0.000 3.184 82 A HA 0.850 5.170 4.320 -0.000 0.000 0.206 82 A C 0.386 177.886 177.584 -0.140 0.000 1.262 82 A CA -0.439 51.530 52.037 -0.114 0.000 0.891 82 A CB 0.404 19.372 19.000 -0.054 0.000 1.526 82 A HN 0.887 nan 8.150 nan 0.000 0.508 90 R N 1.730 122.342 120.500 0.187 0.000 2.229 90 R HA 0.784 5.124 4.340 -0.000 0.000 0.332 90 R C -1.968 174.402 176.300 0.116 0.000 0.989 90 R CA -0.504 55.668 56.100 0.119 0.000 0.842 90 R CB 1.563 31.905 30.300 0.070 0.000 1.119 90 R HN 0.638 nan 8.270 nan 0.000 0.456 91 V N 4.621 124.597 119.914 0.104 0.000 2.577 91 V HA 0.241 4.361 4.120 -0.000 0.000 0.303 91 V C -1.241 174.899 176.094 0.077 0.000 1.042 91 V CA -0.816 61.532 62.300 0.079 0.000 0.872 91 V CB 1.926 33.784 31.823 0.060 0.000 0.998 91 V HN 0.800 nan 8.190 nan 0.000 0.423 92 D N 5.295 125.731 120.400 0.059 0.000 2.393 92 D HA 0.180 4.820 4.640 -0.000 0.000 0.232 92 D C 1.212 177.533 176.300 0.035 0.000 1.192 92 D CA 0.014 54.047 54.000 0.054 0.000 0.882 92 D CB 1.761 42.586 40.800 0.042 0.000 1.038 92 D HN 0.422 nan 8.370 nan 0.000 0.499 93 V N 5.375 125.309 119.914 0.033 0.000 2.370 93 V HA -0.310 3.810 4.120 -0.000 0.000 0.252 93 V C 2.478 178.568 176.094 -0.008 0.000 1.068 93 V CA 1.714 64.016 62.300 0.003 0.000 1.061 93 V CB -0.590 31.214 31.823 -0.032 0.000 0.656 93 V HN 0.562 nan 8.190 nan 0.000 0.455 94 R N 0.308 120.806 120.500 -0.004 0.000 2.139 94 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 94 R C 1.724 178.023 176.300 -0.002 0.000 1.145 94 R CA 1.643 57.741 56.100 -0.004 0.000 0.976 94 R CB -0.383 29.920 30.300 0.006 0.000 0.866 94 R HN 0.605 nan 8.270 nan 0.000 0.449 95 D N -0.379 120.023 120.400 0.004 0.000 2.340 95 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 95 D C 1.314 177.613 176.300 -0.002 0.000 1.039 95 D CA 0.554 54.556 54.000 0.003 0.000 0.866 95 D CB 0.623 41.429 40.800 0.009 0.000 0.913 95 D HN 0.095 nan 8.370 nan 0.000 0.523 96 V N 0.084 119.994 119.914 -0.006 0.000 2.806 96 V HA 0.007 4.127 4.120 -0.000 0.000 0.239 96 V C 1.103 177.187 176.094 -0.017 0.000 1.113 96 V CA 0.201 62.494 62.300 -0.012 0.000 1.137 96 V CB 0.540 32.356 31.823 -0.012 0.000 0.865 96 V HN -0.102 nan 8.190 nan 0.000 0.482 97 V N 2.100 122.002 119.914 -0.021 0.000 2.585 97 V HA 0.051 4.171 4.120 -0.000 0.000 0.296 97 V C 0.451 176.530 176.094 -0.025 0.000 1.035 97 V CA 0.065 62.349 62.300 -0.027 0.000 1.084 97 V CB 0.228 32.031 31.823 -0.035 0.000 0.953 97 V HN 0.484 nan 8.190 nan 0.000 0.483 98 E N 2.863 123.047 120.200 -0.026 0.000 2.345 98 E HA 0.302 4.652 4.350 -0.000 0.000 0.259 98 E C 0.412 176.993 176.600 -0.031 0.000 1.117 98 E CA -0.322 56.063 56.400 -0.025 0.000 0.913 98 E CB 0.418 30.104 29.700 -0.023 0.000 1.057 98 E HN 0.767 nan 8.360 nan 0.000 0.432 99 E N -1.011 119.171 120.200 -0.029 0.000 3.170 99 E HA -0.287 4.063 4.350 -0.000 0.000 0.284 99 E C 0.051 176.627 176.600 -0.041 0.000 0.967 99 E CA 0.464 56.843 56.400 -0.035 0.000 0.919 99 E CB -1.488 28.188 29.700 -0.041 0.000 1.469 99 E HN 0.496 nan 8.360 nan 0.000 0.444 100 A N 0.183 122.983 122.820 -0.034 0.000 2.359 100 A HA 0.010 4.330 4.320 -0.000 0.000 0.240 100 A C 1.117 178.686 177.584 -0.025 0.000 1.306 100 A CA 0.429 52.446 52.037 -0.034 0.000 0.898 100 A CB 0.177 19.161 19.000 -0.026 0.000 0.956 100 A HN 0.270 nan 8.150 nan 0.000 0.497 101 D N -0.307 120.078 120.400 -0.026 0.000 2.766 101 D HA -0.055 4.585 4.640 -0.000 0.000 0.284 101 D C 0.249 176.535 176.300 -0.023 0.000 1.050 101 D CA 0.564 54.553 54.000 -0.018 0.000 0.945 101 D CB -0.290 40.501 40.800 -0.015 0.000 1.272 101 D HN 0.603 nan 8.370 nan 0.000 0.482 102 D N 1.439 121.822 120.400 -0.030 0.000 2.344 102 D HA 0.225 4.865 4.640 -0.000 0.000 0.242 102 D C 0.193 176.463 176.300 -0.050 0.000 1.159 102 D CA -0.071 53.909 54.000 -0.033 0.000 0.859 102 D CB 0.309 41.090 40.800 -0.031 0.000 0.925 102 D HN -0.024 nan 8.370 nan 0.000 0.510 103 A N 0.071 122.855 122.820 -0.059 0.000 2.355 103 A HA 0.286 4.606 4.320 -0.000 0.000 0.324 103 A C 0.516 178.049 177.584 -0.084 0.000 1.117 103 A CA -0.701 51.276 52.037 -0.101 0.000 0.785 103 A CB 1.643 20.566 19.000 -0.128 0.000 1.254 103 A HN -0.121 nan 8.150 nan 0.000 0.453 104 D N -0.613 119.713 120.400 -0.124 0.000 2.317 104 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 104 D C -0.590 175.776 176.300 0.110 0.000 0.966 104 D CA 1.771 55.761 54.000 -0.017 0.000 0.876 104 D CB 0.062 40.874 40.800 0.021 0.000 0.927 104 D HN 0.575 nan 8.370 nan 0.000 0.519 105 Y N -3.700 116.583 120.300 -0.028 0.000 2.765 105 Y HA 0.345 4.894 4.550 -0.000 0.000 0.350 105 Y C -1.768 174.100 175.900 -0.054 0.000 1.196 105 Y CA -1.365 56.713 58.100 -0.037 0.000 1.119 105 Y CB 0.511 38.950 38.460 -0.034 0.000 1.368 105 Y HN -0.367 nan 8.280 nan 0.000 0.463 106 V N 2.529 122.568 119.914 0.208 0.000 2.435 106 V HA 0.577 4.697 4.120 -0.000 0.000 0.290 106 V C -0.474 175.668 176.094 0.080 0.000 1.030 106 V CA -0.796 61.542 62.300 0.064 0.000 0.881 106 V CB 1.443 33.257 31.823 -0.016 0.000 0.983 106 V HN 0.746 nan 8.190 nan 0.000 0.445 107 K N 3.474 123.883 120.400 0.015 0.000 2.397 107 K HA 0.689 5.009 4.320 -0.000 0.000 0.253 107 K C -1.560 174.955 176.600 -0.142 0.000 0.932 107 K CA -0.565 55.690 56.287 -0.053 0.000 0.795 107 K CB 2.214 34.781 32.500 0.111 0.000 1.159 107 K HN 0.462 nan 8.250 nan 0.000 0.424 108 V N 5.966 125.706 119.914 -0.290 0.000 2.432 108 V HA 0.314 4.434 4.120 -0.000 0.000 0.275 108 V C 0.052 176.136 176.094 -0.016 0.000 1.043 108 V CA -0.645 61.556 62.300 -0.165 0.000 0.925 108 V CB 0.951 32.649 31.823 -0.210 0.000 0.985 108 V HN 0.688 nan 8.190 nan 0.000 0.466 109 L N 3.557 124.788 121.223 0.013 0.000 2.352 109 L HA 0.630 4.970 4.340 -0.000 0.000 0.269 109 L C 1.159 178.062 176.870 0.055 0.000 1.034 109 L CA -0.483 54.380 54.840 0.038 0.000 0.806 109 L CB 1.410 43.481 42.059 0.019 0.000 1.244 109 L HN 0.725 nan 8.230 nan 0.000 0.447 110 G N 1.025 109.859 108.800 0.057 0.000 4.084 110 G HA2 0.465 4.425 3.960 -0.000 0.000 0.293 110 G HA3 0.465 4.425 3.960 -0.000 0.000 0.293 110 G C 0.070 174.992 174.900 0.036 0.000 1.303 110 G CA -0.096 45.036 45.100 0.054 0.000 1.289 110 G HN 0.616 nan 8.290 nan 0.000 0.609 111 A N 0.324 123.160 122.820 0.028 0.000 2.289 111 A HA 0.868 5.188 4.320 -0.000 0.000 0.298 111 A C 0.988 178.582 177.584 0.017 0.000 1.208 111 A CA 0.455 52.503 52.037 0.018 0.000 0.845 111 A CB 0.381 19.389 19.000 0.012 0.000 1.125 111 A HN 1.898 nan 8.150 nan 0.000 0.517 112 G N 1.683 110.490 108.800 0.013 0.000 2.548 112 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.208 112 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.208 112 G C -0.573 174.333 174.900 0.010 0.000 1.308 112 G CA -0.136 44.970 45.100 0.010 0.000 0.924 112 G HN 1.004 nan 8.290 nan 0.000 0.540 113 Q N -1.581 118.222 119.800 0.006 0.000 2.378 113 Q HA 0.717 5.057 4.340 -0.000 0.000 0.276 113 Q C -0.783 175.220 176.000 0.004 0.000 1.083 113 Q CA -1.001 54.802 55.803 0.000 0.000 0.856 113 Q CB 2.839 31.568 28.738 -0.014 0.000 1.383 113 Q HN 0.730 nan 8.270 nan 0.000 0.458 114 V N 1.603 121.515 119.914 -0.003 0.000 2.445 114 V HA 0.311 4.431 4.120 -0.000 0.000 0.283 114 V C -0.259 175.805 176.094 -0.051 0.000 1.014 114 V CA -0.599 61.706 62.300 0.008 0.000 0.852 114 V CB 1.114 32.961 31.823 0.041 0.000 1.021 114 V HN 0.685 nan 8.190 nan 0.000 0.435 115 R N 2.731 123.128 120.500 -0.172 0.000 2.555 115 R HA 0.366 4.706 4.340 -0.000 0.000 0.272 115 R C -0.096 175.849 176.300 -0.592 0.000 1.089 115 R CA -0.030 55.861 56.100 -0.349 0.000 1.126 115 R CB 0.017 30.077 30.300 -0.400 0.000 1.250 115 R HN 0.696 nan 8.270 nan 0.000 0.551 116 H N 0.166 119.268 119.070 0.055 0.000 3.008 116 H HA 0.137 4.693 4.556 -0.000 0.000 0.354 116 H C -0.687 174.704 175.328 0.105 0.000 1.252 116 H CA -1.022 55.090 56.048 0.106 0.000 1.117 116 H CB 1.433 31.278 29.762 0.138 0.000 1.857 116 H HN 0.179 nan 8.280 nan 0.000 0.547 117 E N 2.161 122.522 120.200 0.269 0.000 2.167 117 E HA 0.523 4.873 4.350 -0.000 0.000 0.284 117 E C -0.723 176.003 176.600 0.209 0.000 1.016 117 E CA -0.480 56.021 56.400 0.168 0.000 0.817 117 E CB 1.166 30.930 29.700 0.108 0.000 1.080 117 E HN 0.256 nan 8.360 nan 0.000 0.397 118 L N 2.486 123.802 121.223 0.156 0.000 2.354 118 L HA 0.432 4.772 4.340 -0.000 0.000 0.269 118 L C -0.361 176.568 176.870 0.098 0.000 1.005 118 L CA -0.979 53.953 54.840 0.154 0.000 0.819 118 L CB 2.472 44.615 42.059 0.141 0.000 1.311 118 L HN 0.538 nan 8.230 nan 0.000 0.423 119 T N 3.618 118.233 114.554 0.101 0.000 2.963 119 T HA 0.508 4.858 4.350 -0.000 0.000 0.343 119 T C -0.198 174.558 174.700 0.095 0.000 1.146 119 T CA -0.351 61.790 62.100 0.068 0.000 1.016 119 T CB 0.140 69.042 68.868 0.056 0.000 1.046 119 T HN 0.236 nan 8.240 nan 0.000 0.496 120 L N 3.902 125.191 121.223 0.109 0.000 2.312 120 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 120 L C -0.092 176.957 176.870 0.297 0.000 1.070 120 L CA -0.811 54.158 54.840 0.214 0.000 0.805 120 L CB 1.169 43.438 42.059 0.350 0.000 1.174 120 L HN 0.470 nan 8.230 nan 0.000 0.434 121 I N 3.131 123.859 120.570 0.262 0.000 2.382 121 I HA 0.693 4.863 4.170 -0.000 0.000 0.286 121 I C -0.136 176.088 176.117 0.179 0.000 1.002 121 I CA -0.180 61.269 61.300 0.247 0.000 1.135 121 I CB 1.671 39.749 38.000 0.130 0.000 1.288 121 I HN 0.724 nan 8.210 nan 0.000 0.448 122 A N 4.432 127.355 122.820 0.173 0.000 2.610 122 A HA 0.412 4.732 4.320 -0.000 0.000 0.291 122 A C -0.142 177.387 177.584 -0.092 0.000 1.086 122 A CA -0.617 51.341 52.037 -0.131 0.000 0.677 122 A CB 1.276 19.935 19.000 -0.569 0.000 1.278 122 A HN 0.641 nan 8.150 nan 0.000 0.414 123 D N 0.033 120.371 120.400 -0.102 0.000 2.310 123 D HA 0.074 4.714 4.640 -0.000 0.000 0.212 123 D C -0.245 175.983 176.300 -0.120 0.000 0.965 123 D CA 2.050 56.012 54.000 -0.063 0.000 0.879 123 D CB 0.295 41.090 40.800 -0.009 0.000 0.921 123 D HN 0.608 nan 8.370 nan 0.000 0.510 124 D N -1.742 118.519 120.400 -0.231 0.000 2.720 124 D HA 0.246 4.886 4.640 -0.000 0.000 0.239 124 D C -1.838 174.246 176.300 -0.360 0.000 1.218 124 D CA -0.569 53.342 54.000 -0.147 0.000 0.748 124 D CB 0.648 41.358 40.800 -0.150 0.000 1.387 124 D HN -0.294 nan 8.370 nan 0.000 0.438 125 F N 0.630 120.587 119.950 0.011 0.000 2.603 125 F HA 0.604 5.131 4.527 -0.000 0.000 0.317 125 F C 0.627 176.439 175.800 0.018 0.000 1.066 125 F CA -0.769 57.243 58.000 0.021 0.000 0.941 125 F CB 2.085 41.094 39.000 0.015 0.000 1.291 125 F HN 0.283 nan 8.300 nan 0.000 0.472 126 S N -0.488 115.333 115.700 0.203 0.000 2.672 126 S HA 0.290 4.760 4.470 -0.000 0.000 0.276 126 S C 0.908 175.577 174.600 0.115 0.000 1.207 126 S CA -0.529 57.744 58.200 0.122 0.000 1.002 126 S CB 1.594 64.845 63.200 0.084 0.000 0.998 126 S HN 0.832 nan 8.310 nan 0.000 0.542 127 E N 1.647 121.891 120.200 0.073 0.000 2.065 127 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 127 E C 2.025 178.653 176.600 0.047 0.000 1.016 127 E CA 1.619 58.049 56.400 0.050 0.000 0.818 127 E CB -1.004 28.717 29.700 0.035 0.000 0.749 127 E HN 0.924 nan 8.360 nan 0.000 0.453 128 G N 0.168 108.997 108.800 0.048 0.000 2.448 128 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 128 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 128 G C 1.573 176.507 174.900 0.056 0.000 1.127 128 G CA 0.865 45.991 45.100 0.042 0.000 0.766 128 G HN 0.420 nan 8.290 nan 0.000 0.552 129 A N 0.717 123.590 122.820 0.089 0.000 1.902 129 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 129 A C 2.435 180.076 177.584 0.095 0.000 1.181 129 A CA 1.600 53.714 52.037 0.129 0.000 0.623 129 A CB -0.333 18.805 19.000 0.231 0.000 0.818 129 A HN 0.355 nan 8.150 nan 0.000 0.443 130 R N -0.555 119.977 120.500 0.053 0.000 2.055 130 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 130 R C 2.200 178.487 176.300 -0.021 0.000 1.143 130 R CA 1.431 57.508 56.100 -0.038 0.000 0.945 130 R CB -0.387 29.870 30.300 -0.071 0.000 0.841 130 R HN 0.643 nan 8.270 nan 0.000 0.429 131 E N 0.578 120.776 120.200 -0.002 0.000 2.136 131 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 131 E C 1.883 178.484 176.600 0.003 0.000 1.019 131 E CA 1.613 58.012 56.400 -0.001 0.000 0.819 131 E CB 0.018 29.722 29.700 0.007 0.000 0.739 131 E HN 0.311 nan 8.360 nan 0.000 0.458 132 K N 0.124 120.532 120.400 0.013 0.000 2.044 132 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 132 K C 2.262 178.872 176.600 0.017 0.000 1.049 132 K CA 0.933 57.230 56.287 0.017 0.000 0.945 132 K CB -0.058 32.458 32.500 0.027 0.000 0.724 132 K HN -0.037 nan 8.250 nan 0.000 0.440 133 V N 2.319 122.245 119.914 0.020 0.000 2.287 133 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 133 V C 2.048 178.143 176.094 0.002 0.000 1.053 133 V CA 1.885 64.196 62.300 0.019 0.000 1.027 133 V CB -0.483 31.344 31.823 0.007 0.000 0.646 133 V HN 0.341 nan 8.190 nan 0.000 0.447 134 E N 0.404 120.592 120.200 -0.020 0.000 2.028 134 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 134 E C 2.331 178.927 176.600 -0.007 0.000 0.988 134 E CA 1.125 57.513 56.400 -0.021 0.000 0.799 134 E CB -0.628 29.051 29.700 -0.035 0.000 0.755 134 E HN 0.617 nan 8.360 nan 0.000 0.447 135 G N 0.936 109.733 108.800 -0.005 0.000 2.549 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.222 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.222 135 G C 1.154 176.056 174.900 0.003 0.000 1.100 135 G CA 0.848 45.947 45.100 -0.001 0.000 0.739 135 G HN 0.312 nan 8.290 nan 0.000 0.577 136 A N -0.424 122.401 122.820 0.010 0.000 2.610 136 A HA 0.567 4.887 4.320 -0.000 0.000 0.286 136 A C 1.551 179.152 177.584 0.027 0.000 1.306 136 A CA 0.801 52.848 52.037 0.017 0.000 0.942 136 A CB -0.417 18.597 19.000 0.023 0.000 1.112 136 A HN 1.519 nan 8.150 nan 0.000 0.527 137 G N -0.986 107.824 108.800 0.017 0.000 2.246 137 G HA2 0.068 4.028 3.960 -0.000 0.000 0.273 137 G HA3 0.068 4.028 3.960 -0.000 0.000 0.273 137 G C 0.527 175.442 174.900 0.026 0.000 1.055 137 G CA 0.454 45.565 45.100 0.018 0.000 0.851 137 G HN 1.451 nan 8.290 nan 0.000 0.500 138 G N -1.208 107.604 108.800 0.020 0.000 3.013 138 G HA2 0.994 4.954 3.960 -0.000 0.000 0.278 138 G HA3 0.994 4.954 3.960 -0.000 0.000 0.278 138 G C -0.074 174.821 174.900 -0.010 0.000 1.353 138 G CA 0.453 45.567 45.100 0.023 0.000 1.043 138 G HN 1.644 nan 8.290 nan 0.000 0.523 139 S N -2.331 113.357 115.700 -0.020 0.000 2.704 139 S HA 0.791 5.261 4.470 -0.000 0.000 0.296 139 S C -1.526 173.004 174.600 -0.117 0.000 1.138 139 S CA -0.797 57.366 58.200 -0.062 0.000 0.875 139 S CB 2.051 65.225 63.200 -0.042 0.000 1.151 139 S HN 0.887 nan 8.310 nan 0.000 0.500 140 V N 1.126 120.914 119.914 -0.210 0.000 2.569 140 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 140 V C -1.131 174.790 176.094 -0.289 0.000 1.044 140 V CA -0.431 61.615 62.300 -0.423 0.000 0.874 140 V CB 1.666 32.963 31.823 -0.877 0.000 1.002 140 V HN 0.983 nan 8.190 nan 0.000 0.424 141 E N 4.182 124.314 120.200 -0.114 0.000 2.129 141 E HA 0.402 4.752 4.350 -0.000 0.000 0.268 141 E C -1.089 175.608 176.600 0.161 0.000 0.900 141 E CA -0.880 55.530 56.400 0.016 0.000 0.755 141 E CB 2.286 32.015 29.700 0.048 0.000 1.117 141 E HN 0.377 nan 8.360 nan 0.000 0.410 142 L N 3.671 124.972 121.223 0.130 0.000 2.315 142 L HA 0.155 4.495 4.340 -0.000 0.000 0.283 142 L C 0.106 177.043 176.870 0.112 0.000 1.089 142 L CA 0.359 55.315 54.840 0.193 0.000 0.833 142 L CB 0.684 42.819 42.059 0.127 0.000 1.170 142 L HN 0.490 nan 8.230 nan 0.000 0.442 143 T N 3.390 118.009 114.554 0.107 0.000 2.663 143 T HA -0.047 4.302 4.350 -0.000 0.000 0.325 143 T C 1.057 175.779 174.700 0.037 0.000 1.059 143 T CA -0.151 61.985 62.100 0.061 0.000 1.039 143 T CB 0.296 69.192 68.868 0.046 0.000 0.996 143 T HN 0.584 nan 8.240 nan 0.000 0.539 144 D N 0.060 120.476 120.400 0.027 0.000 2.097 144 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 144 D C 2.151 178.456 176.300 0.008 0.000 0.989 144 D CA 0.843 54.853 54.000 0.017 0.000 0.827 144 D CB -0.105 40.704 40.800 0.015 0.000 0.966 144 D HN 0.368 nan 8.370 nan 0.000 0.456 145 L N 0.992 122.219 121.223 0.008 0.000 2.083 145 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 145 L C 2.269 179.122 176.870 -0.029 0.000 1.083 145 L CA 1.641 56.478 54.840 -0.004 0.000 0.752 145 L CB -0.536 41.528 42.059 0.008 0.000 0.899 145 L HN 0.008 nan 8.230 nan 0.000 0.433 146 G N -0.596 108.192 108.800 -0.020 0.000 2.537 146 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 146 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 146 G C 0.853 175.739 174.900 -0.024 0.000 1.111 146 G CA 0.322 45.403 45.100 -0.032 0.000 0.748 146 G HN 0.565 nan 8.290 nan 0.000 0.564 147 E N 0.552 120.744 120.200 -0.014 0.000 2.705 147 E HA 0.094 4.444 4.350 -0.000 0.000 0.272 147 E C 0.140 176.727 176.600 -0.022 0.000 1.528 147 E CA 0.007 56.400 56.400 -0.011 0.000 1.750 147 E CB 0.012 29.710 29.700 -0.002 0.000 1.439 147 E HN 0.528 nan 8.360 nan 0.000 0.449 148 E N 1.091 121.267 120.200 -0.042 0.000 2.989 148 E HA 0.148 4.498 4.350 -0.000 0.000 0.207 148 E C -0.245 176.325 176.600 -0.049 0.000 0.989 148 E CA -0.143 56.228 56.400 -0.048 0.000 1.186 148 E CB 0.639 30.294 29.700 -0.073 0.000 1.141 148 E HN 0.018 nan 8.360 nan 0.000 0.454 149 R N 1.909 122.389 120.500 -0.032 0.000 2.402 149 R HA 0.320 4.660 4.340 -0.000 0.000 0.290 149 R C -0.519 175.774 176.300 -0.013 0.000 1.321 149 R CA 0.007 56.092 56.100 -0.024 0.000 1.283 149 R CB 0.950 31.239 30.300 -0.017 0.000 1.111 149 R HN 0.190 nan 8.270 nan 0.000 0.578 150 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481