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 3cme_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 0.991 116.685 115.700 -0.010 0.000 2.687 2 S HA 0.533 5.003 4.470 -0.000 0.000 0.283 2 S C 1.313 175.903 174.600 -0.017 0.000 1.170 2 S CA -0.875 57.319 58.200 -0.010 0.000 1.008 2 S CB 1.864 65.061 63.200 -0.006 0.000 1.026 2 S HN 0.861 nan 8.310 nan 0.000 0.541 3 K N 1.063 121.453 120.400 -0.017 0.000 2.032 3 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 3 K C 1.989 178.566 176.600 -0.038 0.000 1.048 3 K CA 1.480 57.752 56.287 -0.026 0.000 0.927 3 K CB -0.309 32.181 32.500 -0.017 0.000 0.712 3 K HN 0.640 nan 8.250 nan 0.000 0.441 4 K N 0.630 121.018 120.400 -0.021 0.000 2.001 4 K HA -0.228 4.092 4.320 -0.000 0.000 0.214 4 K C 2.162 178.741 176.600 -0.034 0.000 1.050 4 K CA 1.901 58.178 56.287 -0.017 0.000 0.934 4 K CB -0.189 32.317 32.500 0.010 0.000 0.718 4 K HN -0.038 nan 8.250 nan 0.000 0.443 5 K N 1.290 121.677 120.400 -0.022 0.000 2.211 5 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 5 K C 1.709 178.286 176.600 -0.039 0.000 1.047 5 K CA 1.403 57.677 56.287 -0.021 0.000 0.935 5 K CB -0.005 32.487 32.500 -0.012 0.000 0.728 5 K HN 0.088 nan 8.250 nan 0.000 0.452 6 R N -0.559 119.908 120.500 -0.056 0.000 2.276 6 R HA 0.047 4.387 4.340 -0.000 0.000 0.196 6 R C 1.737 177.968 176.300 -0.116 0.000 0.961 6 R CA 0.252 56.312 56.100 -0.067 0.000 1.024 6 R CB 0.120 30.387 30.300 -0.054 0.000 0.940 6 R HN 0.212 nan 8.270 nan 0.000 0.480 7 Q N 0.793 120.476 119.800 -0.196 0.000 2.152 7 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 7 Q C 0.430 176.229 176.000 -0.335 0.000 0.985 7 Q CA 1.066 56.616 55.803 -0.421 0.000 0.863 7 Q CB -0.197 28.028 28.738 -0.857 0.000 0.904 7 Q HN 0.096 nan 8.270 nan 0.000 0.422 8 R N 0.399 120.817 120.500 -0.137 0.000 2.494 8 R HA 0.041 4.381 4.340 -0.000 0.000 0.291 8 R C 1.097 177.391 176.300 -0.010 0.000 0.953 8 R CA 1.185 57.281 56.100 -0.007 0.000 1.098 8 R CB -0.493 29.816 30.300 0.015 0.000 0.911 8 R HN 0.567 nan 8.270 nan 0.000 0.407 9 G N 1.109 109.928 108.800 0.032 0.000 2.175 9 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.244 9 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.244 9 G C 0.733 175.643 174.900 0.017 0.000 0.982 9 G CA 0.572 45.684 45.100 0.020 0.000 0.641 9 G HN 0.636 nan 8.290 nan 0.000 0.527 10 S N -0.281 115.427 115.700 0.014 0.000 2.503 10 S HA 0.283 4.753 4.470 -0.000 0.000 0.217 10 S C 1.578 176.224 174.600 0.077 0.000 0.999 10 S CA 1.226 59.435 58.200 0.016 0.000 0.914 10 S CB 0.295 63.465 63.200 -0.050 0.000 0.782 10 S HN 1.613 nan 8.310 nan 0.000 0.520 11 R N 0.375 120.956 120.500 0.134 0.000 1.195 11 R HA -0.292 4.048 4.340 -0.000 0.000 0.014 11 R C 1.431 177.832 176.300 0.168 0.000 0.961 11 R CA 2.654 58.825 56.100 0.119 0.000 1.984 11 R CB -2.680 27.649 30.300 0.049 0.000 0.125 11 R HN 0.636 nan 8.270 nan 0.000 0.732 12 T N -2.012 112.628 114.554 0.143 0.000 3.113 12 T HA 0.064 4.414 4.350 -0.000 0.000 0.256 12 T C 0.769 175.596 174.700 0.211 0.000 1.131 12 T CA 1.112 63.296 62.100 0.139 0.000 1.074 12 T CB -0.456 68.470 68.868 0.096 0.000 0.944 12 T HN 0.654 nan 8.240 nan 0.000 0.516 13 H N 0.750 119.831 119.070 0.019 0.000 2.845 13 H HA -0.255 4.300 4.556 -0.000 0.000 0.296 13 H C 1.529 176.869 175.328 0.020 0.000 1.116 13 H CA 0.734 56.792 56.048 0.018 0.000 1.162 13 H CB -1.530 28.243 29.762 0.018 0.000 1.338 13 H HN 0.810 nan 8.280 nan 0.000 0.370 14 G N -1.674 107.183 108.800 0.095 0.000 2.213 14 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 14 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 14 G C 1.150 176.093 174.900 0.072 0.000 0.992 14 G CA 0.226 45.364 45.100 0.062 0.000 0.632 14 G HN 0.749 nan 8.290 nan 0.000 0.511 15 G N 0.499 109.351 108.800 0.087 0.000 2.882 15 G HA2 0.507 4.467 3.960 -0.000 0.000 0.206 15 G HA3 0.507 4.467 3.960 -0.000 0.000 0.206 15 G C 1.640 176.571 174.900 0.051 0.000 1.155 15 G CA 1.582 46.728 45.100 0.076 0.000 0.800 15 G HN 2.076 nan 8.290 nan 0.000 0.524 16 G N -0.132 108.698 108.800 0.050 0.000 2.539 16 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.256 16 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.256 16 G C 0.493 175.414 174.900 0.036 0.000 1.233 16 G CA 0.200 45.323 45.100 0.039 0.000 0.936 16 G HN 1.274 nan 8.290 nan 0.000 0.571 17 S N 0.754 116.468 115.700 0.023 0.000 2.573 17 S HA 0.032 4.502 4.470 -0.000 0.000 0.297 17 S C 1.776 176.382 174.600 0.010 0.000 1.280 17 S CA 1.027 59.245 58.200 0.030 0.000 1.061 17 S CB 0.143 63.340 63.200 -0.004 0.000 0.812 17 S HN 1.760 nan 8.310 nan 0.000 0.500 18 H N 4.310 123.363 119.070 -0.029 0.000 2.560 18 H HA 0.068 4.624 4.556 -0.000 0.000 0.283 18 H C 1.006 176.296 175.328 -0.063 0.000 1.028 18 H CA 1.308 57.331 56.048 -0.040 0.000 1.221 18 H CB -0.032 29.714 29.762 -0.027 0.000 1.363 18 H HN 0.689 nan 8.280 nan 0.000 0.594 19 K N 0.159 120.236 120.400 -0.538 0.000 2.426 19 K HA 0.016 4.336 4.320 -0.000 0.000 0.193 19 K C 1.346 177.750 176.600 -0.327 0.000 1.028 19 K CA -0.023 55.961 56.287 -0.506 0.000 1.047 19 K CB 0.395 32.696 32.500 -0.333 0.000 0.821 19 K HN 0.337 nan 8.250 nan 0.000 0.513 20 N N 1.486 119.997 118.700 -0.315 0.000 2.131 20 N HA -0.063 4.677 4.740 -0.000 0.000 0.190 20 N C 0.380 175.385 175.510 -0.843 0.000 1.055 20 N CA 0.833 53.578 53.050 -0.508 0.000 0.853 20 N CB -0.139 38.123 38.487 -0.374 0.000 1.035 20 N HN 0.011 nan 8.380 nan 0.000 0.440 21 R N 2.120 122.277 120.500 -0.573 0.000 2.808 21 R HA 0.072 4.411 4.340 -0.000 0.000 0.248 21 R C 0.846 177.051 176.300 -0.158 0.000 1.539 21 R CA 0.319 56.237 56.100 -0.304 0.000 1.071 21 R CB 0.226 30.483 30.300 -0.071 0.000 1.172 21 R HN 0.265 nan 8.270 nan 0.000 0.579 22 R N 0.051 120.468 120.500 -0.137 0.000 2.228 22 R HA 0.332 4.672 4.340 -0.000 0.000 0.117 22 R C 1.084 177.389 176.300 0.008 0.000 1.672 22 R CA -0.198 55.866 56.100 -0.060 0.000 1.446 22 R CB -0.101 30.152 30.300 -0.078 0.000 1.215 22 R HN 0.475 nan 8.270 nan 0.000 0.451 23 G N -0.602 108.211 108.800 0.021 0.000 2.543 23 G HA2 0.356 4.316 3.960 -0.000 0.000 0.267 23 G HA3 0.356 4.316 3.960 -0.000 0.000 0.267 23 G C 0.372 175.313 174.900 0.069 0.000 1.406 23 G CA 0.150 45.273 45.100 0.038 0.000 1.048 23 G HN 0.474 nan 8.290 nan 0.000 0.548 24 A N -0.980 121.872 122.820 0.053 0.000 2.248 24 A HA 0.222 4.542 4.320 -0.000 0.000 0.210 24 A C 2.252 179.877 177.584 0.067 0.000 1.174 24 A CA 1.666 53.736 52.037 0.056 0.000 0.750 24 A CB -0.599 18.426 19.000 0.041 0.000 0.780 24 A HN 0.887 nan 8.150 nan 0.000 0.478 25 G N -1.552 107.291 108.800 0.072 0.000 2.464 25 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 25 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 25 G C 1.353 176.321 174.900 0.115 0.000 1.138 25 G CA 0.985 46.129 45.100 0.072 0.000 0.793 25 G HN 0.705 nan 8.290 nan 0.000 0.539 26 H N 0.741 119.817 119.070 0.011 0.000 2.559 26 H HA 0.173 4.728 4.556 -0.000 0.000 0.273 26 H C 2.192 177.533 175.328 0.021 0.000 1.000 26 H CA 0.602 56.655 56.048 0.009 0.000 1.195 26 H CB 0.134 29.895 29.762 -0.001 0.000 1.368 26 H HN 0.305 nan 8.280 nan 0.000 0.592 27 R N -1.333 119.170 120.500 0.005 0.000 2.437 27 R HA 0.241 4.581 4.340 -0.000 0.000 0.257 27 R C 0.827 177.139 176.300 0.022 0.000 0.927 27 R CA 0.435 56.508 56.100 -0.045 0.000 1.078 27 R CB 0.794 31.084 30.300 -0.016 0.000 1.161 27 R HN 0.306 nan 8.270 nan 0.000 0.529 28 G N 1.287 110.135 108.800 0.081 0.000 2.160 28 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.244 28 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.244 28 G C 0.356 175.398 174.900 0.236 0.000 1.022 28 G CA 0.098 45.315 45.100 0.195 0.000 0.741 28 G HN 0.744 nan 8.290 nan 0.000 0.508 29 G N -1.761 107.114 108.800 0.124 0.000 2.697 29 G HA2 0.199 4.159 3.960 -0.000 0.000 0.686 29 G HA3 0.199 4.159 3.960 -0.000 0.000 0.686 29 G C -0.270 174.668 174.900 0.063 0.000 1.179 29 G CA 0.002 45.162 45.100 0.100 0.000 0.765 29 G HN 0.827 nan 8.290 nan 0.000 0.649 30 R N 0.758 121.286 120.500 0.046 0.000 2.643 30 R HA 0.495 4.835 4.340 -0.000 0.000 0.270 30 R C 1.566 177.884 176.300 0.029 0.000 1.061 30 R CA 1.506 57.625 56.100 0.033 0.000 1.107 30 R CB 0.609 30.925 30.300 0.028 0.000 0.999 30 R HN 2.380 nan 8.270 nan 0.000 0.460 31 G N 2.205 111.019 108.800 0.023 0.000 2.566 31 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 31 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 31 G C -0.248 174.668 174.900 0.028 0.000 1.225 31 G CA 0.193 45.307 45.100 0.023 0.000 0.966 31 G HN 0.681 nan 8.290 nan 0.000 0.560 32 D N 2.344 122.764 120.400 0.034 0.000 2.676 32 D HA 0.463 5.103 4.640 -0.000 0.000 0.239 32 D C 1.256 177.549 176.300 -0.012 0.000 1.213 32 D CA 0.837 54.864 54.000 0.045 0.000 0.835 32 D CB -0.420 40.431 40.800 0.085 0.000 1.009 32 D HN 0.858 nan 8.370 nan 0.000 0.479 33 A N -0.423 122.393 122.820 -0.006 0.000 2.540 33 A HA 0.397 4.717 4.320 -0.000 0.000 0.239 33 A C 1.572 179.091 177.584 -0.107 0.000 1.061 33 A CA 0.638 52.675 52.037 -0.001 0.000 0.758 33 A CB 0.122 19.162 19.000 0.067 0.000 0.991 33 A HN 0.421 nan 8.150 nan 0.000 0.502 34 G N 2.115 110.881 108.800 -0.058 0.000 2.179 34 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 34 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 34 G C 0.717 175.434 174.900 -0.305 0.000 1.010 34 G CA 0.929 45.921 45.100 -0.180 0.000 0.736 34 G HN 1.618 nan 8.290 nan 0.000 0.513 35 R N 0.455 120.765 120.500 -0.318 0.000 2.341 35 R HA 0.136 4.476 4.340 -0.000 0.000 0.213 35 R C 1.237 177.331 176.300 -0.343 0.000 1.082 35 R CA 1.969 57.703 56.100 -0.609 0.000 1.017 35 R CB -0.395 29.500 30.300 -0.674 0.000 0.860 35 R HN 0.504 nan 8.270 nan 0.000 0.473 36 D N -2.433 117.884 120.400 -0.139 0.000 2.556 36 D HA 0.161 4.801 4.640 -0.000 0.000 0.237 36 D C 0.478 176.794 176.300 0.027 0.000 1.296 36 D CA -0.421 53.559 54.000 -0.034 0.000 0.807 36 D CB 0.462 41.236 40.800 -0.043 0.000 1.084 36 D HN -0.075 nan 8.370 nan 0.000 0.510 37 K N 0.091 120.536 120.400 0.074 0.000 4.355 37 K HA 0.147 4.467 4.320 -0.000 0.000 0.265 37 K C 1.748 178.512 176.600 0.274 0.000 1.289 37 K CA 0.340 56.729 56.287 0.170 0.000 1.755 37 K CB -0.964 31.671 32.500 0.225 0.000 2.770 37 K HN 0.141 nan 8.250 nan 0.000 0.626 38 H N 1.572 120.700 119.070 0.095 0.000 2.489 38 H HA 0.087 4.643 4.556 -0.000 0.000 0.293 38 H C -0.236 175.159 175.328 0.112 0.000 1.066 38 H CA 0.979 57.095 56.048 0.113 0.000 1.305 38 H CB -0.006 29.797 29.762 0.067 0.000 1.386 38 H HN 0.336 nan 8.280 nan 0.000 0.551 39 E N 0.717 120.793 120.200 -0.206 0.000 3.388 39 E HA 0.120 4.470 4.350 -0.000 0.000 0.214 39 E C 0.146 176.649 176.600 -0.162 0.000 1.040 39 E CA -0.495 55.806 56.400 -0.165 0.000 1.327 39 E CB -0.054 29.490 29.700 -0.259 0.000 1.243 39 E HN 0.436 nan 8.360 nan 0.000 0.444 40 F N -0.477 119.360 119.950 -0.188 0.000 2.407 40 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 40 F C 0.966 176.695 175.800 -0.118 0.000 1.097 40 F CA 0.154 58.023 58.000 -0.218 0.000 1.422 40 F CB -0.437 38.416 39.000 -0.245 0.000 1.067 40 F HN 0.036 nan 8.300 nan 0.000 0.539 41 H N 2.720 121.346 119.070 -0.740 0.000 3.094 41 H HA -0.029 4.526 4.556 -0.000 0.000 0.320 41 H C 0.181 175.466 175.328 -0.070 0.000 1.000 41 H CA 0.758 56.518 56.048 -0.480 0.000 1.413 41 H CB -0.419 29.046 29.762 -0.496 0.000 1.405 41 H HN 0.433 nan 8.280 nan 0.000 0.586 42 N N 2.333 121.080 118.700 0.078 0.000 2.614 42 N HA -0.227 4.512 4.740 -0.000 0.000 0.276 42 N C -1.158 174.354 175.510 0.003 0.000 1.119 42 N CA 0.328 53.402 53.050 0.040 0.000 0.742 42 N CB -0.856 37.624 38.487 -0.012 0.000 0.900 42 N HN 0.637 nan 8.380 nan 0.000 0.549 43 H N -0.263 118.818 119.070 0.018 0.000 3.128 43 H HA 0.138 4.694 4.556 -0.000 0.000 0.336 43 H C -0.872 174.472 175.328 0.027 0.000 1.026 43 H CA -0.663 55.394 56.048 0.016 0.000 1.376 43 H CB 0.973 30.747 29.762 0.019 0.000 1.882 43 H HN 0.164 nan 8.280 nan 0.000 0.479 44 E N 5.487 125.745 120.200 0.097 0.000 2.480 44 E HA 0.011 4.361 4.350 -0.000 0.000 0.258 44 E C -1.920 174.739 176.600 0.097 0.000 0.984 44 E CA -1.191 55.253 56.400 0.073 0.000 0.930 44 E CB 0.351 30.074 29.700 0.039 0.000 0.936 44 E HN 0.398 nan 8.360 nan 0.000 0.466 45 P HA -0.072 nan 4.420 nan 0.000 0.269 45 P C -0.106 177.218 177.300 0.040 0.000 1.211 45 P CA 0.153 63.287 63.100 0.057 0.000 0.781 45 P CB 0.628 32.350 31.700 0.037 0.000 0.877 46 L N 0.374 121.612 121.223 0.024 0.000 2.467 46 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 46 L C 1.245 178.124 176.870 0.014 0.000 1.205 46 L CA 0.350 55.200 54.840 0.016 0.000 0.828 46 L CB -0.460 41.600 42.059 0.003 0.000 1.101 46 L HN 0.807 nan 8.230 nan 0.000 0.479 47 G N 1.202 110.011 108.800 0.014 0.000 2.317 47 G HA2 0.062 4.022 3.960 -0.000 0.000 0.445 47 G HA3 0.062 4.022 3.960 -0.000 0.000 0.445 47 G C -1.650 173.261 174.900 0.018 0.000 1.486 47 G CA -0.993 44.115 45.100 0.014 0.000 0.991 47 G HN 0.471 nan 8.290 nan 0.000 0.660 48 K N -0.219 120.192 120.400 0.020 0.000 2.156 48 K HA 0.806 5.125 4.320 -0.000 0.000 0.254 48 K C -0.320 176.299 176.600 0.030 0.000 0.950 48 K CA -0.720 55.583 56.287 0.026 0.000 0.849 48 K CB 2.026 34.543 32.500 0.028 0.000 1.100 48 K HN 0.583 nan 8.250 nan 0.000 0.434 49 S N 0.575 116.296 115.700 0.036 0.000 2.541 49 S HA 0.636 5.106 4.470 -0.000 0.000 0.271 49 S C -0.120 174.514 174.600 0.058 0.000 1.133 49 S CA 0.193 58.417 58.200 0.040 0.000 0.876 49 S CB 1.185 64.399 63.200 0.024 0.000 1.105 49 S HN 0.927 nan 8.310 nan 0.000 0.470 50 G N 2.670 111.521 108.800 0.085 0.000 2.566 50 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.308 50 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.308 50 G C -0.323 174.713 174.900 0.226 0.000 1.317 50 G CA 1.098 46.284 45.100 0.143 0.000 0.930 50 G HN 1.864 nan 8.290 nan 0.000 0.547 51 F N -2.963 116.989 119.950 0.002 0.000 2.923 51 F HA 0.887 5.414 4.527 -0.000 0.000 0.323 51 F C -0.651 175.150 175.800 0.002 0.000 1.189 51 F CA -1.413 56.589 58.000 0.002 0.000 0.930 51 F CB 1.238 40.239 39.000 0.002 0.000 1.414 51 F HN 0.575 nan 8.300 nan 0.000 0.496 52 K N 1.104 121.495 120.400 -0.016 0.000 2.422 52 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 52 K C -1.256 175.400 176.600 0.093 0.000 0.933 52 K CA -0.959 55.250 56.287 -0.130 0.000 0.798 52 K CB 2.813 35.294 32.500 -0.031 0.000 1.238 52 K HN 0.570 nan 8.250 nan 0.000 0.428 53 R N 2.133 122.633 120.500 -0.000 0.000 2.486 53 R HA 0.307 4.647 4.340 -0.000 0.000 0.286 53 R C -2.266 174.072 176.300 0.063 0.000 0.999 53 R CA -1.963 54.213 56.100 0.127 0.000 0.993 53 R CB 0.679 31.044 30.300 0.108 0.000 1.084 53 R HN 0.404 nan 8.270 nan 0.000 0.487 54 P HA -0.099 nan 4.420 nan 0.000 0.261 54 P C -0.339 176.974 177.300 0.022 0.000 1.183 54 P CA 0.452 63.577 63.100 0.041 0.000 0.761 54 P CB 0.601 32.326 31.700 0.041 0.000 0.785 55 Q N 2.656 122.462 119.800 0.010 0.000 2.248 55 Q HA -0.201 4.138 4.340 -0.000 0.000 0.208 55 Q C 1.429 177.429 176.000 -0.000 0.000 0.984 55 Q CA 1.663 57.465 55.803 -0.001 0.000 0.875 55 Q CB -0.316 28.418 28.738 -0.005 0.000 0.910 55 Q HN 0.624 nan 8.270 nan 0.000 0.433 56 K N -0.650 119.754 120.400 0.007 0.000 2.520 56 K HA 0.151 4.471 4.320 -0.000 0.000 0.205 56 K C 0.611 177.218 176.600 0.012 0.000 1.035 56 K CA 0.113 56.404 56.287 0.006 0.000 1.188 56 K CB 0.782 33.286 32.500 0.007 0.000 0.894 56 K HN -0.073 nan 8.250 nan 0.000 0.497 57 V N 0.358 120.281 119.914 0.016 0.000 3.451 57 V HA 0.046 4.166 4.120 -0.000 0.000 0.288 57 V C 0.142 176.249 176.094 0.022 0.000 1.502 57 V CA -0.187 62.128 62.300 0.024 0.000 1.026 57 V CB 0.387 32.231 31.823 0.035 0.000 0.840 57 V HN 0.333 nan 8.190 nan 0.000 0.437 58 Q N 1.123 120.928 119.800 0.009 0.000 2.259 58 Q HA 0.474 4.814 4.340 -0.000 0.000 0.246 58 Q C -0.644 175.350 176.000 -0.010 0.000 0.920 58 Q CA -0.004 55.798 55.803 -0.002 0.000 0.895 58 Q CB 1.514 30.242 28.738 -0.017 0.000 1.220 58 Q HN 0.491 nan 8.270 nan 0.000 0.439 59 E N 1.587 121.780 120.200 -0.013 0.000 2.176 59 E HA 0.176 4.526 4.350 -0.000 0.000 0.267 59 E C -1.074 175.460 176.600 -0.111 0.000 0.893 59 E CA -0.414 55.962 56.400 -0.040 0.000 0.761 59 E CB 1.783 31.503 29.700 0.033 0.000 1.133 59 E HN 0.409 nan 8.360 nan 0.000 0.409 60 E N 2.839 122.936 120.200 -0.171 0.000 2.073 60 E HA 0.392 4.742 4.350 -0.000 0.000 0.269 60 E C -1.171 175.215 176.600 -0.356 0.000 0.917 60 E CA -0.591 55.692 56.400 -0.196 0.000 0.757 60 E CB 0.890 30.509 29.700 -0.135 0.000 1.111 60 E HN 0.584 nan 8.360 nan 0.000 0.410 61 A N 3.309 125.869 122.820 -0.434 0.000 2.354 61 A HA 0.571 4.891 4.320 -0.000 0.000 0.269 61 A C -0.041 177.359 177.584 -0.307 0.000 1.109 61 A CA -0.089 51.558 52.037 -0.650 0.000 0.800 61 A CB 0.915 19.620 19.000 -0.492 0.000 1.045 61 A HN 0.662 nan 8.150 nan 0.000 0.489 62 A N 2.632 125.298 122.820 -0.256 0.000 2.366 62 A HA 0.576 4.896 4.320 -0.000 0.000 0.322 62 A C 0.565 178.112 177.584 -0.062 0.000 1.397 62 A CA 0.094 52.058 52.037 -0.122 0.000 0.984 62 A CB -0.592 18.351 19.000 -0.095 0.000 1.149 62 A HN 1.273 nan 8.150 nan 0.000 0.540 63 T N 0.712 115.239 114.554 -0.045 0.000 2.829 63 T HA 0.700 5.050 4.350 -0.000 0.000 0.282 63 T C -0.239 174.455 174.700 -0.009 0.000 0.990 63 T CA -0.567 61.524 62.100 -0.015 0.000 1.028 63 T CB 1.115 69.980 68.868 -0.006 0.000 0.951 63 T HN 0.641 nan 8.240 nan 0.000 0.460 64 I N 1.192 121.764 120.570 0.003 0.000 2.769 64 I HA 0.431 4.601 4.170 -0.000 0.000 0.298 64 I C -1.450 174.683 176.117 0.027 0.000 1.128 64 I CA -0.898 60.408 61.300 0.010 0.000 1.031 64 I CB 2.170 40.176 38.000 0.009 0.000 1.235 64 I HN 0.657 nan 8.210 nan 0.000 0.423 65 D N 5.464 125.879 120.400 0.025 0.000 2.175 65 D HA 0.192 4.832 4.640 -0.000 0.000 0.248 65 D C 1.274 177.597 176.300 0.040 0.000 1.047 65 D CA -0.215 53.806 54.000 0.034 0.000 0.883 65 D CB 2.481 43.295 40.800 0.023 0.000 1.180 65 D HN 0.475 nan 8.370 nan 0.000 0.438 66 V N 2.305 122.250 119.914 0.052 0.000 2.278 66 V HA -0.327 3.792 4.120 -0.000 0.000 0.251 66 V C 2.363 178.477 176.094 0.033 0.000 1.062 66 V CA 2.060 64.391 62.300 0.052 0.000 1.038 66 V CB -0.754 31.099 31.823 0.051 0.000 0.646 66 V HN 0.668 nan 8.190 nan 0.000 0.447 67 R N 0.851 121.365 120.500 0.024 0.000 2.159 67 R HA -0.329 4.011 4.340 -0.000 0.000 0.249 67 R C 2.523 178.830 176.300 0.012 0.000 1.136 67 R CA 2.706 58.815 56.100 0.014 0.000 0.951 67 R CB -0.667 29.639 30.300 0.010 0.000 0.876 67 R HN 0.805 nan 8.270 nan 0.000 0.440 68 E N -0.019 120.188 120.200 0.011 0.000 2.150 68 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 68 E C 2.012 178.612 176.600 0.000 0.000 0.985 68 E CA 1.421 57.824 56.400 0.005 0.000 0.814 68 E CB -0.046 29.656 29.700 0.003 0.000 0.752 68 E HN 0.540 nan 8.360 nan 0.000 0.466 69 I N 0.610 121.185 120.570 0.007 0.000 2.193 69 I HA -0.213 3.956 4.170 -0.000 0.000 0.240 69 I C 2.266 178.373 176.117 -0.017 0.000 1.084 69 I CA 1.420 62.717 61.300 -0.005 0.000 1.365 69 I CB -0.347 37.663 38.000 0.017 0.000 1.064 69 I HN 0.092 nan 8.210 nan 0.000 0.410 70 D N 0.991 121.405 120.400 0.024 0.000 2.149 70 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 70 D C 1.985 178.336 176.300 0.086 0.000 0.990 70 D CA 1.279 55.332 54.000 0.088 0.000 0.839 70 D CB 0.080 40.929 40.800 0.081 0.000 0.948 70 D HN 0.315 nan 8.370 nan 0.000 0.460 71 E N -0.684 119.536 120.200 0.033 0.000 2.409 71 E HA -0.051 4.299 4.350 -0.000 0.000 0.198 71 E C 0.546 177.144 176.600 -0.003 0.000 1.024 71 E CA 0.447 56.862 56.400 0.025 0.000 0.861 71 E CB 0.079 29.784 29.700 0.009 0.000 0.788 71 E HN 0.384 nan 8.360 nan 0.000 0.521 72 N N 0.375 119.050 118.700 -0.041 0.000 2.238 72 N HA 0.014 4.754 4.740 -0.000 0.000 0.235 72 N C 1.520 176.935 175.510 -0.158 0.000 1.209 72 N CA 0.221 53.227 53.050 -0.074 0.000 0.879 72 N CB 1.267 39.722 38.487 -0.053 0.000 1.136 72 N HN 0.032 nan 8.380 nan 0.000 0.517 73 V N -0.212 119.538 119.914 -0.273 0.000 2.237 73 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 73 V C 2.621 178.426 176.094 -0.482 0.000 1.046 73 V CA 2.342 64.295 62.300 -0.579 0.000 1.007 73 V CB -1.835 29.308 31.823 -1.132 0.000 0.638 73 V HN 0.289 nan 8.190 nan 0.000 0.445 74 T N -0.938 113.423 114.554 -0.322 0.000 2.977 74 T HA -0.028 4.322 4.350 -0.000 0.000 0.271 74 T C 1.672 176.335 174.700 -0.062 0.000 1.105 74 T CA 1.892 63.927 62.100 -0.108 0.000 1.116 74 T CB -0.671 68.182 68.868 -0.025 0.000 0.878 74 T HN 0.556 nan 8.240 nan 0.000 0.509 75 L N -0.613 120.559 121.223 -0.086 0.000 2.408 75 L HA 0.392 4.732 4.340 -0.000 0.000 0.215 75 L C 1.632 178.470 176.870 -0.052 0.000 1.081 75 L CA 0.222 55.032 54.840 -0.050 0.000 0.840 75 L CB -0.249 41.785 42.059 -0.042 0.000 1.002 75 L HN 0.203 nan 8.230 nan 0.000 0.468 76 L N 1.260 122.430 121.223 -0.089 0.000 2.968 76 L HA 0.306 4.645 4.340 -0.000 0.000 0.235 76 L C 1.178 178.021 176.870 -0.045 0.000 1.323 76 L CA -0.682 54.116 54.840 -0.071 0.000 1.159 76 L CB -0.449 41.550 42.059 -0.099 0.000 1.523 76 L HN 0.123 nan 8.230 nan 0.000 0.468 77 A N 0.752 123.563 122.820 -0.015 0.000 0.000 77 A HA 0.584 4.904 4.320 -0.000 0.000 0.000 77 A C 0.566 178.173 177.584 0.038 0.000 0.000 77 A CA 0.814 52.870 52.037 0.032 0.000 0.000 77 A CB 0.267 19.285 19.000 0.031 0.000 0.000 77 A HN 0.555 nan 8.150 nan 0.000 0.000 78 A N -1.161 nan 122.820 nan 0.000 0.000 78 A HA 0.610 4.930 4.320 -0.000 0.000 0.000 78 A C -1.927 175.668 177.584 0.019 0.000 0.000 78 A CA -0.348 51.698 52.037 0.015 0.000 0.000 78 A CB 0.693 19.697 19.000 0.006 0.000 0.000 78 A HN 0.796 nan 8.150 nan 0.000 0.000 79 D N 0.828 121.247 120.400 0.031 0.000 2.688 79 D HA 0.350 4.990 4.640 -0.000 0.000 0.210 79 D C -1.633 174.715 176.300 0.081 0.000 1.333 79 D CA -0.191 53.833 54.000 0.041 0.000 0.920 79 D CB 1.371 42.183 40.800 0.020 0.000 1.554 79 D HN 0.574 nan 8.370 nan 0.000 0.579 80 D N 0.220 120.666 120.400 0.076 0.000 3.071 80 D HA -0.097 4.542 4.640 -0.000 0.000 0.167 80 D C 0.126 176.516 176.300 0.149 0.000 1.021 80 D CA 1.113 55.166 54.000 0.087 0.000 0.667 80 D CB 0.644 41.486 40.800 0.069 0.000 1.080 80 D HN -0.004 nan 8.370 nan 0.000 0.481 81 V N 1.586 121.547 119.914 0.079 0.000 2.464 81 V HA 0.489 4.609 4.120 -0.000 0.000 0.255 81 V C 0.758 176.789 176.094 -0.105 0.000 0.946 81 V CA -0.362 61.928 62.300 -0.016 0.000 0.988 81 V CB 0.561 32.352 31.823 -0.054 0.000 1.210 81 V HN 0.746 nan 8.190 nan 0.000 0.523 82 A N 2.007 124.791 122.820 -0.060 0.000 2.227 82 A HA 0.359 4.678 4.320 -0.000 0.000 0.279 82 A C 0.973 178.490 177.584 -0.111 0.000 1.367 82 A CA 0.253 52.253 52.037 -0.061 0.000 0.824 82 A CB 0.041 19.028 19.000 -0.021 0.000 1.214 82 A HN 0.868 nan 8.150 nan 0.000 0.514 90 R N 1.355 121.978 120.500 0.206 0.000 2.437 90 R HA 0.842 5.182 4.340 -0.000 0.000 0.310 90 R C -2.222 174.144 176.300 0.111 0.000 0.955 90 R CA -0.659 55.514 56.100 0.121 0.000 0.851 90 R CB 1.988 32.334 30.300 0.076 0.000 1.161 90 R HN 0.689 nan 8.270 nan 0.000 0.446 91 V N 4.317 124.287 119.914 0.092 0.000 2.668 91 V HA 0.243 4.363 4.120 -0.000 0.000 0.304 91 V C -1.367 174.772 176.094 0.075 0.000 1.071 91 V CA -0.774 61.568 62.300 0.070 0.000 0.894 91 V CB 1.941 33.793 31.823 0.047 0.000 1.008 91 V HN 0.844 nan 8.190 nan 0.000 0.425 92 D N 5.496 125.931 120.400 0.060 0.000 2.453 92 D HA 0.165 4.805 4.640 -0.000 0.000 0.223 92 D C 1.252 177.580 176.300 0.047 0.000 1.183 92 D CA 0.088 54.124 54.000 0.059 0.000 0.933 92 D CB 1.481 42.307 40.800 0.044 0.000 1.038 92 D HN 0.404 nan 8.370 nan 0.000 0.513 93 V N 5.049 124.998 119.914 0.059 0.000 2.363 93 V HA -0.331 3.788 4.120 -0.000 0.000 0.254 93 V C 2.456 178.560 176.094 0.017 0.000 1.074 93 V CA 1.836 64.159 62.300 0.039 0.000 1.069 93 V CB -0.559 31.291 31.823 0.045 0.000 0.659 93 V HN 0.578 nan 8.190 nan 0.000 0.455 94 R N 0.123 120.631 120.500 0.014 0.000 2.211 94 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 94 R C 1.322 177.626 176.300 0.006 0.000 1.144 94 R CA 1.419 57.523 56.100 0.006 0.000 0.992 94 R CB -0.302 30.003 30.300 0.009 0.000 0.869 94 R HN 0.616 nan 8.270 nan 0.000 0.462 95 D N -0.435 119.971 120.400 0.011 0.000 2.342 95 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 95 D C 1.017 177.319 176.300 0.004 0.000 1.101 95 D CA 0.294 54.299 54.000 0.008 0.000 0.837 95 D CB 0.889 41.696 40.800 0.012 0.000 0.938 95 D HN 0.049 nan 8.370 nan 0.000 0.508 96 V N -0.196 119.719 119.914 0.002 0.000 2.840 96 V HA 0.007 4.127 4.120 -0.000 0.000 0.234 96 V C 1.089 177.179 176.094 -0.006 0.000 1.159 96 V CA 0.125 62.424 62.300 -0.002 0.000 1.194 96 V CB 0.427 32.251 31.823 0.000 0.000 0.971 96 V HN -0.091 nan 8.190 nan 0.000 0.494 97 V N 2.114 122.024 119.914 -0.006 0.000 2.720 97 V HA -0.038 4.081 4.120 -0.000 0.000 0.307 97 V C 0.387 176.472 176.094 -0.014 0.000 1.071 97 V CA 0.447 62.740 62.300 -0.012 0.000 1.199 97 V CB -0.234 31.580 31.823 -0.015 0.000 0.900 97 V HN 0.479 nan 8.190 nan 0.000 0.494 98 E N 2.731 122.921 120.200 -0.017 0.000 2.283 98 E HA 0.356 4.706 4.350 -0.000 0.000 0.271 98 E C 0.467 177.052 176.600 -0.024 0.000 1.031 98 E CA -0.205 56.184 56.400 -0.018 0.000 0.868 98 E CB 0.751 30.441 29.700 -0.017 0.000 1.094 98 E HN 0.794 nan 8.360 nan 0.000 0.401 99 E N -0.266 119.919 120.200 -0.025 0.000 3.916 99 E HA -0.322 4.028 4.350 -0.000 0.000 0.331 99 E C 0.855 177.432 176.600 -0.038 0.000 0.729 99 E CA 0.640 57.021 56.400 -0.032 0.000 1.222 99 E CB -1.397 28.281 29.700 -0.038 0.000 1.633 99 E HN 0.590 nan 8.360 nan 0.000 0.437 100 A N 0.917 123.719 122.820 -0.031 0.000 2.186 100 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 100 A C 1.653 179.221 177.584 -0.027 0.000 1.159 100 A CA 1.896 53.914 52.037 -0.030 0.000 0.680 100 A CB -0.229 18.759 19.000 -0.019 0.000 0.787 100 A HN 0.437 nan 8.150 nan 0.000 0.467 101 D N 1.057 121.442 120.400 -0.025 0.000 2.178 101 D HA -0.130 4.510 4.640 -0.000 0.000 0.217 101 D C 0.749 177.032 176.300 -0.028 0.000 0.992 101 D CA 1.090 55.078 54.000 -0.021 0.000 0.895 101 D CB -1.015 39.775 40.800 -0.017 0.000 1.031 101 D HN 0.642 nan 8.370 nan 0.000 0.453 102 D N 1.286 121.667 120.400 -0.032 0.000 2.368 102 D HA 0.114 4.754 4.640 -0.000 0.000 0.250 102 D C 0.128 176.393 176.300 -0.058 0.000 1.142 102 D CA 0.024 54.001 54.000 -0.038 0.000 0.925 102 D CB -0.168 40.612 40.800 -0.034 0.000 0.896 102 D HN 0.069 nan 8.370 nan 0.000 0.525 103 A N 0.386 123.163 122.820 -0.071 0.000 2.324 103 A HA 0.217 4.537 4.320 -0.000 0.000 0.330 103 A C 0.787 178.296 177.584 -0.126 0.000 1.165 103 A CA -0.714 51.251 52.037 -0.121 0.000 0.813 103 A CB 1.205 20.124 19.000 -0.135 0.000 1.197 103 A HN -0.142 nan 8.150 nan 0.000 0.484 104 D N -0.219 120.062 120.400 -0.198 0.000 2.263 104 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 104 D C -0.366 175.927 176.300 -0.011 0.000 0.971 104 D CA 2.252 56.177 54.000 -0.125 0.000 0.867 104 D CB -0.108 40.607 40.800 -0.142 0.000 0.929 104 D HN 0.629 nan 8.370 nan 0.000 0.492 105 Y N -4.086 116.192 120.300 -0.037 0.000 2.841 105 Y HA 0.326 4.876 4.550 -0.000 0.000 0.373 105 Y C -1.606 174.256 175.900 -0.064 0.000 1.170 105 Y CA -1.359 56.711 58.100 -0.049 0.000 1.196 105 Y CB 0.479 38.907 38.460 -0.054 0.000 1.433 105 Y HN -0.362 nan 8.280 nan 0.000 0.479 106 V N 2.650 122.685 119.914 0.202 0.000 2.427 106 V HA 0.576 4.696 4.120 -0.000 0.000 0.286 106 V C -0.325 175.810 176.094 0.068 0.000 1.034 106 V CA -0.693 61.654 62.300 0.078 0.000 0.893 106 V CB 1.365 33.187 31.823 -0.001 0.000 0.982 106 V HN 0.754 nan 8.190 nan 0.000 0.452 107 K N 3.478 123.899 120.400 0.036 0.000 2.371 107 K HA 0.726 5.045 4.320 -0.000 0.000 0.251 107 K C -1.740 174.813 176.600 -0.078 0.000 0.934 107 K CA -0.594 55.665 56.287 -0.047 0.000 0.798 107 K CB 2.352 34.920 32.500 0.115 0.000 1.204 107 K HN 0.437 nan 8.250 nan 0.000 0.427 108 V N 5.701 125.529 119.914 -0.144 0.000 2.370 108 V HA 0.341 4.461 4.120 -0.000 0.000 0.283 108 V C -0.055 176.102 176.094 0.104 0.000 1.023 108 V CA -0.780 61.540 62.300 0.032 0.000 0.857 108 V CB 1.048 33.004 31.823 0.221 0.000 0.985 108 V HN 0.687 nan 8.190 nan 0.000 0.443 109 L N 3.549 124.820 121.223 0.080 0.000 2.375 109 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 109 L C 1.059 177.978 176.870 0.081 0.000 1.058 109 L CA -0.427 54.457 54.840 0.075 0.000 0.803 109 L CB 1.182 43.268 42.059 0.046 0.000 1.212 109 L HN 0.732 nan 8.230 nan 0.000 0.451 110 G N 1.262 110.103 108.800 0.070 0.000 3.727 110 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 110 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 110 G C -0.291 174.631 174.900 0.036 0.000 1.128 110 G CA -0.118 45.016 45.100 0.057 0.000 1.545 110 G HN 0.634 nan 8.290 nan 0.000 0.555 111 A N 0.944 123.784 122.820 0.032 0.000 2.303 111 A HA 0.978 5.298 4.320 -0.000 0.000 0.320 111 A C 0.732 178.325 177.584 0.016 0.000 1.192 111 A CA 0.181 52.230 52.037 0.021 0.000 0.821 111 A CB 0.935 19.946 19.000 0.018 0.000 1.188 111 A HN 2.114 nan 8.150 nan 0.000 0.492 112 G N 1.378 110.184 108.800 0.010 0.000 2.582 112 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.222 112 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.222 112 G C -0.471 174.429 174.900 0.001 0.000 1.311 112 G CA -0.255 44.847 45.100 0.004 0.000 0.915 112 G HN 0.974 nan 8.290 nan 0.000 0.528 113 Q N -1.641 118.154 119.800 -0.008 0.000 2.169 113 Q HA 0.680 5.020 4.340 -0.000 0.000 0.234 113 Q C -0.320 175.668 176.000 -0.020 0.000 0.980 113 Q CA -0.736 55.056 55.803 -0.018 0.000 0.941 113 Q CB 2.175 30.894 28.738 -0.032 0.000 1.199 113 Q HN 0.724 nan 8.270 nan 0.000 0.496 114 V N 1.733 121.628 119.914 -0.032 0.000 2.564 114 V HA 0.214 4.334 4.120 -0.000 0.000 0.259 114 V C -0.278 175.767 176.094 -0.082 0.000 0.936 114 V CA -0.454 61.830 62.300 -0.026 0.000 0.867 114 V CB 0.664 32.493 31.823 0.010 0.000 1.076 114 V HN 0.667 nan 8.190 nan 0.000 0.476 115 R N 1.945 122.316 120.500 -0.214 0.000 2.858 115 R HA 0.236 4.576 4.340 -0.000 0.000 0.228 115 R C 0.024 175.947 176.300 -0.628 0.000 1.471 115 R CA 0.293 56.165 56.100 -0.380 0.000 1.342 115 R CB -0.272 29.764 30.300 -0.440 0.000 1.152 115 R HN 0.648 nan 8.270 nan 0.000 0.521 116 H N -0.244 118.864 119.070 0.064 0.000 2.981 116 H HA 0.108 4.663 4.556 -0.000 0.000 0.327 116 H C -0.751 174.637 175.328 0.100 0.000 1.342 116 H CA -1.150 54.967 56.048 0.115 0.000 1.123 116 H CB 1.070 30.943 29.762 0.185 0.000 1.851 116 H HN 0.185 nan 8.280 nan 0.000 0.531 117 E N 2.157 122.522 120.200 0.275 0.000 2.046 117 E HA 0.491 4.840 4.350 -0.000 0.000 0.279 117 E C -0.612 176.107 176.600 0.199 0.000 0.989 117 E CA -0.448 56.047 56.400 0.157 0.000 0.798 117 E CB 0.978 30.731 29.700 0.088 0.000 1.086 117 E HN 0.230 nan 8.360 nan 0.000 0.399 118 L N 2.539 123.853 121.223 0.151 0.000 2.334 118 L HA 0.420 4.760 4.340 -0.000 0.000 0.276 118 L C -0.093 176.826 176.870 0.080 0.000 1.014 118 L CA -0.941 53.987 54.840 0.146 0.000 0.815 118 L CB 2.086 44.217 42.059 0.119 0.000 1.268 118 L HN 0.498 nan 8.230 nan 0.000 0.428 119 T N 3.802 118.410 114.554 0.089 0.000 3.253 119 T HA 0.464 4.814 4.350 -0.000 0.000 0.391 119 T C -0.049 174.694 174.700 0.071 0.000 1.527 119 T CA -0.406 61.727 62.100 0.055 0.000 1.268 119 T CB -0.172 68.729 68.868 0.055 0.000 1.126 119 T HN 0.247 nan 8.240 nan 0.000 0.620 120 L N 2.816 124.078 121.223 0.065 0.000 2.371 120 L HA 0.586 4.925 4.340 -0.000 0.000 0.272 120 L C 0.058 177.068 176.870 0.233 0.000 1.124 120 L CA -0.723 54.206 54.840 0.149 0.000 0.816 120 L CB 0.880 43.064 42.059 0.208 0.000 1.129 120 L HN 0.404 nan 8.230 nan 0.000 0.448 121 I N 2.705 123.423 120.570 0.247 0.000 2.439 121 I HA 0.655 4.825 4.170 -0.000 0.000 0.283 121 I C -0.243 175.974 176.117 0.166 0.000 1.023 121 I CA -0.168 61.276 61.300 0.241 0.000 1.100 121 I CB 1.691 39.767 38.000 0.126 0.000 1.238 121 I HN 0.744 nan 8.210 nan 0.000 0.445 122 A N 4.364 127.243 122.820 0.099 0.000 2.594 122 A HA 0.440 4.760 4.320 -0.000 0.000 0.291 122 A C -0.109 177.293 177.584 -0.303 0.000 1.105 122 A CA -0.603 51.294 52.037 -0.233 0.000 0.694 122 A CB 1.357 20.023 19.000 -0.557 0.000 1.291 122 A HN 0.644 nan 8.150 nan 0.000 0.410 123 D N 0.073 120.333 120.400 -0.234 0.000 2.371 123 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 123 D C -0.343 175.772 176.300 -0.308 0.000 0.986 123 D CA 1.934 55.820 54.000 -0.190 0.000 0.899 123 D CB 0.267 41.015 40.800 -0.086 0.000 0.902 123 D HN 0.615 nan 8.370 nan 0.000 0.530 124 D N -1.636 118.453 120.400 -0.518 0.000 2.951 124 D HA 0.176 4.816 4.640 -0.000 0.000 0.262 124 D C -1.793 174.076 176.300 -0.719 0.000 1.110 124 D CA -0.561 53.161 54.000 -0.462 0.000 0.724 124 D CB 0.358 40.967 40.800 -0.318 0.000 1.516 124 D HN -0.266 nan 8.370 nan 0.000 0.447 125 F N 0.465 120.410 119.950 -0.009 0.000 2.640 125 F HA 0.663 5.190 4.527 -0.000 0.000 0.324 125 F C 0.571 176.375 175.800 0.006 0.000 1.077 125 F CA -0.794 57.211 58.000 0.008 0.000 0.965 125 F CB 1.973 40.978 39.000 0.007 0.000 1.351 125 F HN 0.287 nan 8.300 nan 0.000 0.487 126 S N -0.813 115.013 115.700 0.211 0.000 2.654 126 S HA 0.313 4.782 4.470 -0.000 0.000 0.283 126 S C 0.776 175.440 174.600 0.106 0.000 1.180 126 S CA -0.609 57.663 58.200 0.119 0.000 1.021 126 S CB 1.800 65.052 63.200 0.087 0.000 1.018 126 S HN 0.832 nan 8.310 nan 0.000 0.532 127 E N 1.934 122.175 120.200 0.067 0.000 2.026 127 E HA -0.208 4.142 4.350 -0.000 0.000 0.206 127 E C 2.107 178.729 176.600 0.037 0.000 1.028 127 E CA 1.757 58.184 56.400 0.045 0.000 0.845 127 E CB -1.112 28.606 29.700 0.031 0.000 0.772 127 E HN 0.922 nan 8.360 nan 0.000 0.462 128 G N 0.454 109.276 108.800 0.036 0.000 2.503 128 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.221 128 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.221 128 G C 1.639 176.559 174.900 0.033 0.000 1.131 128 G CA 1.354 46.471 45.100 0.028 0.000 0.756 128 G HN 0.471 nan 8.290 nan 0.000 0.572 129 A N 0.336 123.192 122.820 0.060 0.000 1.940 129 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 129 A C 2.457 180.055 177.584 0.023 0.000 1.176 129 A CA 1.705 53.788 52.037 0.077 0.000 0.631 129 A CB -0.320 18.780 19.000 0.166 0.000 0.814 129 A HN 0.402 nan 8.150 nan 0.000 0.446 130 R N -0.789 119.707 120.500 -0.007 0.000 2.051 130 R HA -0.042 4.297 4.340 -0.000 0.000 0.225 130 R C 2.100 178.370 176.300 -0.049 0.000 1.155 130 R CA 1.157 57.208 56.100 -0.082 0.000 0.945 130 R CB -0.467 29.782 30.300 -0.085 0.000 0.840 130 R HN 0.609 nan 8.270 nan 0.000 0.432 131 E N 0.686 120.872 120.200 -0.024 0.000 2.236 131 E HA -0.280 4.070 4.350 -0.000 0.000 0.205 131 E C 1.826 178.417 176.600 -0.015 0.000 1.028 131 E CA 1.572 57.963 56.400 -0.016 0.000 0.827 131 E CB 0.023 29.720 29.700 -0.005 0.000 0.735 131 E HN 0.312 nan 8.360 nan 0.000 0.470 132 K N 0.007 120.401 120.400 -0.010 0.000 2.029 132 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 132 K C 2.278 178.872 176.600 -0.011 0.000 1.042 132 K CA 0.758 57.041 56.287 -0.006 0.000 0.949 132 K CB -0.200 32.303 32.500 0.005 0.000 0.740 132 K HN -0.070 nan 8.250 nan 0.000 0.442 133 V N 2.651 122.553 119.914 -0.020 0.000 2.231 133 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 133 V C 2.112 178.189 176.094 -0.030 0.000 1.058 133 V CA 2.027 64.311 62.300 -0.027 0.000 1.022 133 V CB -0.527 31.252 31.823 -0.074 0.000 0.640 133 V HN 0.375 nan 8.190 nan 0.000 0.445 134 E N 0.156 120.327 120.200 -0.050 0.000 2.077 134 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 134 E C 2.212 178.799 176.600 -0.021 0.000 0.989 134 E CA 1.129 57.505 56.400 -0.041 0.000 0.800 134 E CB -0.568 29.102 29.700 -0.051 0.000 0.746 134 E HN 0.665 nan 8.360 nan 0.000 0.452 135 G N 0.715 109.505 108.800 -0.018 0.000 2.601 135 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 135 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 135 G C 0.807 175.704 174.900 -0.005 0.000 1.132 135 G CA 0.691 45.785 45.100 -0.011 0.000 0.761 135 G HN 0.276 nan 8.290 nan 0.000 0.550 136 A N -0.307 122.513 122.820 -0.000 0.000 2.956 136 A HA 0.603 4.923 4.320 -0.000 0.000 0.294 136 A C 1.263 178.858 177.584 0.019 0.000 0.993 136 A CA 0.495 52.539 52.037 0.011 0.000 1.032 136 A CB -0.341 18.671 19.000 0.020 0.000 1.129 136 A HN 1.426 nan 8.150 nan 0.000 0.505 137 G N -0.133 108.671 108.800 0.007 0.000 2.393 137 G HA2 0.095 4.055 3.960 -0.000 0.000 0.299 137 G HA3 0.095 4.055 3.960 -0.000 0.000 0.299 137 G C 0.522 175.428 174.900 0.009 0.000 0.990 137 G CA 0.614 45.717 45.100 0.005 0.000 1.118 137 G HN 1.567 nan 8.290 nan 0.000 0.513 138 G N -1.035 107.765 108.800 0.000 0.000 2.498 138 G HA2 0.917 4.877 3.960 -0.000 0.000 0.312 138 G HA3 0.917 4.877 3.960 -0.000 0.000 0.312 138 G C -0.162 174.718 174.900 -0.034 0.000 1.230 138 G CA 0.343 45.442 45.100 -0.002 0.000 0.968 138 G HN 1.467 nan 8.290 nan 0.000 0.481 139 S N -1.259 114.416 115.700 -0.042 0.000 2.566 139 S HA 0.769 5.239 4.470 -0.000 0.000 0.298 139 S C -1.107 173.414 174.600 -0.133 0.000 1.083 139 S CA -0.876 57.280 58.200 -0.073 0.000 0.978 139 S CB 2.123 65.298 63.200 -0.042 0.000 1.073 139 S HN 0.880 nan 8.310 nan 0.000 0.491 140 V N 1.260 121.046 119.914 -0.213 0.000 2.540 140 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 140 V C -1.145 174.816 176.094 -0.222 0.000 1.035 140 V CA -0.475 61.572 62.300 -0.422 0.000 0.873 140 V CB 1.732 33.068 31.823 -0.812 0.000 0.992 140 V HN 1.060 nan 8.190 nan 0.000 0.428 141 E N 4.844 125.018 120.200 -0.042 0.000 2.216 141 E HA 0.372 4.722 4.350 -0.000 0.000 0.260 141 E C -1.396 175.382 176.600 0.297 0.000 0.880 141 E CA -0.788 55.682 56.400 0.116 0.000 0.765 141 E CB 2.275 32.023 29.700 0.080 0.000 1.174 141 E HN 0.430 nan 8.360 nan 0.000 0.417 142 L N 2.602 123.977 121.223 0.254 0.000 2.380 142 L HA 0.196 4.536 4.340 -0.000 0.000 0.273 142 L C 0.262 177.190 176.870 0.096 0.000 1.138 142 L CA 0.515 55.481 54.840 0.210 0.000 0.832 142 L CB 1.118 43.271 42.059 0.156 0.000 1.124 142 L HN 0.491 nan 8.230 nan 0.000 0.454 143 T N 2.901 117.483 114.554 0.046 0.000 2.766 143 T HA 0.034 4.384 4.350 -0.000 0.000 0.295 143 T C 0.931 175.638 174.700 0.013 0.000 1.024 143 T CA -0.389 61.724 62.100 0.023 0.000 1.018 143 T CB 0.374 69.242 68.868 -0.001 0.000 1.002 143 T HN 0.572 nan 8.240 nan 0.000 0.532 144 D N 0.309 120.715 120.400 0.011 0.000 2.144 144 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 144 D C 2.089 178.387 176.300 -0.004 0.000 0.978 144 D CA 0.672 54.676 54.000 0.007 0.000 0.833 144 D CB -0.007 40.798 40.800 0.008 0.000 0.961 144 D HN 0.338 nan 8.370 nan 0.000 0.470 145 L N 0.929 122.149 121.223 -0.006 0.000 2.046 145 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 145 L C 2.269 179.112 176.870 -0.045 0.000 1.077 145 L CA 1.555 56.386 54.840 -0.016 0.000 0.747 145 L CB -0.563 41.494 42.059 -0.003 0.000 0.896 145 L HN 0.016 nan 8.230 nan 0.000 0.432 146 G N -0.444 108.326 108.800 -0.051 0.000 2.537 146 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 146 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 146 G C 0.756 175.622 174.900 -0.055 0.000 1.111 146 G CA 0.248 45.301 45.100 -0.078 0.000 0.748 146 G HN 0.556 nan 8.290 nan 0.000 0.564 147 E N 0.543 120.725 120.200 -0.031 0.000 2.676 147 E HA 0.126 4.476 4.350 -0.000 0.000 0.318 147 E C 0.362 176.944 176.600 -0.031 0.000 1.514 147 E CA -0.006 56.382 56.400 -0.021 0.000 1.667 147 E CB 0.023 29.718 29.700 -0.008 0.000 1.336 147 E HN 0.556 nan 8.360 nan 0.000 0.492 148 E N 0.618 120.787 120.200 -0.052 0.000 2.641 148 E HA 0.093 4.443 4.350 -0.000 0.000 0.224 148 E C 0.052 176.622 176.600 -0.050 0.000 0.951 148 E CA -0.136 56.232 56.400 -0.054 0.000 1.102 148 E CB 0.793 30.444 29.700 -0.082 0.000 1.091 148 E HN 0.057 nan 8.360 nan 0.000 0.507 149 R N 2.145 122.620 120.500 -0.043 0.000 2.230 149 R HA 0.293 4.632 4.340 -0.000 0.000 0.337 149 R C -0.289 176.003 176.300 -0.015 0.000 1.063 149 R CA 0.276 56.358 56.100 -0.030 0.000 0.935 149 R CB 0.640 30.925 30.300 -0.026 0.000 1.121 149 R HN 0.100 nan 8.270 nan 0.000 0.486 150 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.799 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