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 1k9m_1_M 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 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 S N 1.626 117.322 115.700 -0.006 0.000 2.693 2 S HA 0.525 4.995 4.470 -0.000 0.000 0.276 2 S C 1.371 175.964 174.600 -0.011 0.000 1.192 2 S CA -0.797 57.399 58.200 -0.006 0.000 0.994 2 S CB 1.777 64.976 63.200 -0.002 0.000 1.012 2 S HN 0.820 nan 8.310 nan 0.000 0.550 3 K N 1.068 121.463 120.400 -0.010 0.000 2.032 3 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 3 K C 1.991 178.576 176.600 -0.024 0.000 1.048 3 K CA 1.448 57.726 56.287 -0.016 0.000 0.927 3 K CB -0.330 32.165 32.500 -0.008 0.000 0.712 3 K HN 0.653 nan 8.250 nan 0.000 0.441 4 K N 0.564 120.959 120.400 -0.007 0.000 2.032 4 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 4 K C 2.134 178.723 176.600 -0.018 0.000 1.048 4 K CA 1.604 57.891 56.287 0.001 0.000 0.927 4 K CB -0.147 32.369 32.500 0.026 0.000 0.712 4 K HN -0.041 nan 8.250 nan 0.000 0.441 5 K N 1.463 121.855 120.400 -0.013 0.000 2.218 5 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 5 K C 1.534 178.113 176.600 -0.035 0.000 1.046 5 K CA 1.448 57.726 56.287 -0.015 0.000 0.933 5 K CB -0.024 32.470 32.500 -0.009 0.000 0.728 5 K HN 0.064 nan 8.250 nan 0.000 0.454 6 R N -0.367 120.102 120.500 -0.051 0.000 2.310 6 R HA 0.073 4.413 4.340 -0.000 0.000 0.202 6 R C 1.399 177.626 176.300 -0.121 0.000 0.933 6 R CA 0.114 56.174 56.100 -0.067 0.000 1.054 6 R CB 0.239 30.508 30.300 -0.051 0.000 0.985 6 R HN 0.214 nan 8.270 nan 0.000 0.489 7 Q N 0.476 120.157 119.800 -0.199 0.000 2.230 7 Q HA -0.000 4.340 4.340 -0.000 0.000 0.202 7 Q C 0.385 176.161 176.000 -0.373 0.000 0.963 7 Q CA 0.659 56.203 55.803 -0.433 0.000 0.866 7 Q CB 0.079 28.291 28.738 -0.876 0.000 0.931 7 Q HN 0.056 nan 8.270 nan 0.000 0.452 8 R N 0.921 121.323 120.500 -0.162 0.000 2.543 8 R HA 0.095 4.435 4.340 -0.000 0.000 0.348 8 R C 0.847 177.128 176.300 -0.032 0.000 0.981 8 R CA 1.005 57.081 56.100 -0.040 0.000 1.019 8 R CB -0.717 29.583 30.300 0.000 0.000 0.944 8 R HN 0.504 nan 8.270 nan 0.000 0.425 9 G N 0.842 109.638 108.800 -0.007 0.000 2.296 9 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.188 9 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.188 9 G C 0.724 175.619 174.900 -0.008 0.000 1.000 9 G CA 0.212 45.310 45.100 -0.003 0.000 0.672 9 G HN 0.555 nan 8.290 nan 0.000 0.483 10 S N 0.275 115.956 115.700 -0.031 0.000 2.528 10 S HA 0.235 4.705 4.470 -0.000 0.000 0.219 10 S C 1.625 176.250 174.600 0.043 0.000 0.985 10 S CA 1.346 59.534 58.200 -0.020 0.000 0.914 10 S CB 0.274 63.426 63.200 -0.080 0.000 0.776 10 S HN 1.541 nan 8.310 nan 0.000 0.526 11 R N 0.283 120.841 120.500 0.097 0.000 1.384 11 R HA -0.284 4.056 4.340 -0.000 0.000 0.053 11 R C 1.332 177.745 176.300 0.189 0.000 0.951 11 R CA 2.646 58.820 56.100 0.123 0.000 1.970 11 R CB -2.733 27.599 30.300 0.054 0.000 0.294 11 R HN 0.647 nan 8.270 nan 0.000 0.723 12 T N -2.519 112.131 114.554 0.160 0.000 3.081 12 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 12 T C 0.521 175.358 174.700 0.229 0.000 1.100 12 T CA 0.678 62.872 62.100 0.157 0.000 1.038 12 T CB -0.291 68.638 68.868 0.103 0.000 0.962 12 T HN 0.622 nan 8.240 nan 0.000 0.516 13 H N 1.244 120.325 119.070 0.018 0.000 2.713 13 H HA -0.191 4.365 4.556 -0.000 0.000 0.311 13 H C 1.435 176.775 175.328 0.020 0.000 1.175 13 H CA 0.433 56.491 56.048 0.017 0.000 1.143 13 H CB -1.703 28.069 29.762 0.017 0.000 1.434 13 H HN 0.819 nan 8.280 nan 0.000 0.418 14 G N -1.066 107.784 108.800 0.084 0.000 2.153 14 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 14 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 14 G C 1.029 175.970 174.900 0.070 0.000 0.994 14 G CA 0.527 45.662 45.100 0.058 0.000 0.698 14 G HN 0.859 nan 8.290 nan 0.000 0.521 15 G N -0.671 108.178 108.800 0.082 0.000 3.189 15 G HA2 0.574 4.534 3.960 -0.000 0.000 0.225 15 G HA3 0.574 4.534 3.960 -0.000 0.000 0.225 15 G C 1.452 176.385 174.900 0.054 0.000 1.159 15 G CA 1.420 46.564 45.100 0.073 0.000 0.763 15 G HN 1.989 nan 8.290 nan 0.000 0.549 16 G N 0.207 109.037 108.800 0.052 0.000 2.525 16 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.248 16 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.248 16 G C 0.478 175.402 174.900 0.041 0.000 1.238 16 G CA 0.146 45.272 45.100 0.042 0.000 0.926 16 G HN 1.240 nan 8.290 nan 0.000 0.574 17 S N 0.732 116.450 115.700 0.030 0.000 2.573 17 S HA 0.078 4.548 4.470 -0.000 0.000 0.297 17 S C 1.747 176.361 174.600 0.023 0.000 1.280 17 S CA 1.013 59.237 58.200 0.040 0.000 1.061 17 S CB 0.199 63.405 63.200 0.010 0.000 0.812 17 S HN 1.743 nan 8.310 nan 0.000 0.500 18 H N 4.160 123.216 119.070 -0.023 0.000 2.567 18 H HA 0.107 4.663 4.556 -0.000 0.000 0.276 18 H C 0.808 176.104 175.328 -0.054 0.000 1.016 18 H CA 1.113 57.142 56.048 -0.032 0.000 1.186 18 H CB -0.032 29.719 29.762 -0.019 0.000 1.351 18 H HN 0.676 nan 8.280 nan 0.000 0.605 19 K N 0.187 120.271 120.400 -0.527 0.000 2.417 19 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 19 K C 0.968 177.378 176.600 -0.316 0.000 1.023 19 K CA -0.165 55.819 56.287 -0.504 0.000 1.122 19 K CB 0.471 32.769 32.500 -0.336 0.000 0.850 19 K HN 0.252 nan 8.250 nan 0.000 0.521 20 N N 1.404 119.923 118.700 -0.302 0.000 2.240 20 N HA -0.030 4.710 4.740 -0.000 0.000 0.187 20 N C 0.424 175.504 175.510 -0.717 0.000 1.042 20 N CA 0.806 53.577 53.050 -0.464 0.000 0.861 20 N CB 0.008 38.288 38.487 -0.345 0.000 1.026 20 N HN 0.009 nan 8.380 nan 0.000 0.441 21 R N 1.996 122.235 120.500 -0.434 0.000 3.641 21 R HA 0.130 4.470 4.340 -0.000 0.000 0.189 21 R C 0.722 176.932 176.300 -0.149 0.000 1.706 21 R CA 0.177 56.122 56.100 -0.257 0.000 1.311 21 R CB 0.150 30.397 30.300 -0.088 0.000 1.330 21 R HN 0.224 nan 8.270 nan 0.000 0.727 22 R N -0.407 120.000 120.500 -0.154 0.000 2.261 22 R HA 0.345 4.684 4.340 -0.000 0.000 0.116 22 R C 1.184 177.479 176.300 -0.009 0.000 1.533 22 R CA -0.287 55.768 56.100 -0.075 0.000 1.423 22 R CB -0.174 30.073 30.300 -0.088 0.000 1.225 22 R HN 0.390 nan 8.270 nan 0.000 0.476 23 G N -0.611 108.193 108.800 0.007 0.000 2.531 23 G HA2 0.310 4.270 3.960 -0.000 0.000 0.253 23 G HA3 0.310 4.270 3.960 -0.000 0.000 0.253 23 G C 0.467 175.404 174.900 0.063 0.000 1.439 23 G CA 0.151 45.269 45.100 0.029 0.000 1.056 23 G HN 0.504 nan 8.290 nan 0.000 0.555 24 A N -0.921 121.930 122.820 0.050 0.000 2.248 24 A HA 0.179 4.499 4.320 -0.000 0.000 0.210 24 A C 2.346 179.970 177.584 0.067 0.000 1.174 24 A CA 1.736 53.808 52.037 0.057 0.000 0.750 24 A CB -0.744 18.282 19.000 0.043 0.000 0.780 24 A HN 0.919 nan 8.150 nan 0.000 0.478 25 G N -1.194 107.646 108.800 0.067 0.000 2.432 25 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 25 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 25 G C 1.390 176.354 174.900 0.105 0.000 1.135 25 G CA 1.197 46.334 45.100 0.061 0.000 0.767 25 G HN 0.734 nan 8.290 nan 0.000 0.550 26 H N 0.411 119.483 119.070 0.003 0.000 2.555 26 H HA 0.212 4.768 4.556 -0.000 0.000 0.269 26 H C 2.137 177.478 175.328 0.022 0.000 0.988 26 H CA 0.503 56.554 56.048 0.006 0.000 1.178 26 H CB 0.119 29.879 29.762 -0.003 0.000 1.373 26 H HN 0.306 nan 8.280 nan 0.000 0.588 27 R N -1.195 119.313 120.500 0.013 0.000 2.476 27 R HA 0.236 4.576 4.340 -0.000 0.000 0.276 27 R C 0.751 177.077 176.300 0.044 0.000 0.941 27 R CA 0.384 56.467 56.100 -0.028 0.000 1.088 27 R CB 0.806 31.107 30.300 0.002 0.000 1.216 27 R HN 0.295 nan 8.270 nan 0.000 0.533 28 G N 1.340 110.188 108.800 0.079 0.000 2.221 28 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.265 28 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.265 28 G C 0.368 175.403 174.900 0.225 0.000 1.041 28 G CA 0.232 45.434 45.100 0.170 0.000 0.807 28 G HN 0.761 nan 8.290 nan 0.000 0.502 29 G N -1.958 106.912 108.800 0.118 0.000 2.539 29 G HA2 0.333 4.293 3.960 -0.000 0.000 0.686 29 G HA3 0.333 4.293 3.960 -0.000 0.000 0.686 29 G C -0.455 174.486 174.900 0.068 0.000 1.258 29 G CA 0.075 45.236 45.100 0.100 0.000 0.846 29 G HN 0.964 nan 8.290 nan 0.000 0.647 30 R N 0.668 121.199 120.500 0.051 0.000 2.491 30 R HA 0.570 4.910 4.340 -0.000 0.000 0.283 30 R C 1.702 178.024 176.300 0.036 0.000 1.072 30 R CA 2.146 58.269 56.100 0.038 0.000 1.048 30 R CB 0.572 30.890 30.300 0.030 0.000 0.983 30 R HN 2.473 nan 8.270 nan 0.000 0.450 31 G N 2.900 111.720 108.800 0.032 0.000 2.651 31 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.315 31 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.315 31 G C 0.071 174.997 174.900 0.043 0.000 1.258 31 G CA 0.546 45.666 45.100 0.033 0.000 1.002 31 G HN 0.680 nan 8.290 nan 0.000 0.551 32 D N 2.440 122.865 120.400 0.042 0.000 2.352 32 D HA 0.437 5.077 4.640 -0.000 0.000 0.236 32 D C 1.354 177.640 176.300 -0.023 0.000 1.148 32 D CA 0.838 54.869 54.000 0.051 0.000 0.844 32 D CB -0.461 40.381 40.800 0.071 0.000 0.933 32 D HN 0.831 nan 8.370 nan 0.000 0.507 33 A N -0.204 122.614 122.820 -0.004 0.000 2.567 33 A HA 0.376 4.696 4.320 -0.000 0.000 0.240 33 A C 1.599 179.125 177.584 -0.098 0.000 1.053 33 A CA 0.815 52.849 52.037 -0.006 0.000 0.755 33 A CB 0.009 19.045 19.000 0.060 0.000 0.978 33 A HN 0.386 nan 8.150 nan 0.000 0.507 34 G N 2.434 111.143 108.800 -0.151 0.000 2.157 34 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 34 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 34 G C 0.820 175.458 174.900 -0.436 0.000 0.979 34 G CA 0.870 45.713 45.100 -0.428 0.000 0.650 34 G HN 1.544 nan 8.290 nan 0.000 0.529 35 R N 0.969 121.207 120.500 -0.436 0.000 2.303 35 R HA 0.059 4.399 4.340 -0.000 0.000 0.225 35 R C 1.577 177.648 176.300 -0.381 0.000 1.114 35 R CA 2.172 57.801 56.100 -0.785 0.000 1.007 35 R CB -0.348 29.385 30.300 -0.945 0.000 0.861 35 R HN 0.493 nan 8.270 nan 0.000 0.471 36 D N -1.496 118.783 120.400 -0.201 0.000 2.479 36 D HA 0.085 4.725 4.640 -0.000 0.000 0.216 36 D C 0.749 177.017 176.300 -0.054 0.000 1.110 36 D CA -0.113 53.829 54.000 -0.096 0.000 0.841 36 D CB 0.250 40.998 40.800 -0.088 0.000 1.040 36 D HN 0.017 nan 8.370 nan 0.000 0.505 37 K N 0.605 120.983 120.400 -0.037 0.000 3.784 37 K HA 0.108 4.428 4.320 -0.000 0.000 0.226 37 K C 1.976 178.675 176.600 0.165 0.000 1.180 37 K CA 0.326 56.654 56.287 0.068 0.000 1.557 37 K CB -0.724 31.883 32.500 0.178 0.000 2.225 37 K HN 0.167 nan 8.250 nan 0.000 0.479 38 H N 1.185 120.312 119.070 0.094 0.000 2.529 38 H HA 0.166 4.722 4.556 -0.000 0.000 0.277 38 H C -0.253 175.137 175.328 0.104 0.000 0.999 38 H CA 0.641 56.756 56.048 0.112 0.000 1.256 38 H CB 0.162 29.967 29.762 0.072 0.000 1.402 38 H HN 0.323 nan 8.280 nan 0.000 0.566 39 E N 0.904 120.948 120.200 -0.261 0.000 3.646 39 E HA 0.118 4.468 4.350 -0.000 0.000 0.211 39 E C 0.136 176.670 176.600 -0.109 0.000 1.034 39 E CA -0.468 55.854 56.400 -0.130 0.000 1.341 39 E CB -0.067 29.556 29.700 -0.128 0.000 1.202 39 E HN 0.395 nan 8.360 nan 0.000 0.447 40 F N -0.206 119.615 119.950 -0.215 0.000 2.259 40 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 40 F C 1.057 176.855 175.800 -0.003 0.000 1.088 40 F CA 0.165 58.052 58.000 -0.188 0.000 1.358 40 F CB -0.556 38.294 39.000 -0.250 0.000 1.040 40 F HN 0.023 nan 8.300 nan 0.000 0.505 41 H N 2.819 121.425 119.070 -0.773 0.000 3.195 41 H HA -0.075 4.481 4.556 -0.000 0.000 0.302 41 H C 0.387 175.651 175.328 -0.106 0.000 0.950 41 H CA 0.973 56.710 56.048 -0.518 0.000 1.398 41 H CB -0.516 28.917 29.762 -0.548 0.000 1.377 41 H HN 0.523 nan 8.280 nan 0.000 0.572 42 N N 1.244 119.982 118.700 0.064 0.000 2.754 42 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 42 N C -1.072 174.386 175.510 -0.087 0.000 1.093 42 N CA 0.280 53.326 53.050 -0.006 0.000 0.699 42 N CB -1.095 37.353 38.487 -0.065 0.000 1.016 42 N HN 0.633 nan 8.380 nan 0.000 0.552 43 H N 0.115 119.202 119.070 0.027 0.000 2.609 43 H HA 0.288 4.844 4.556 -0.000 0.000 0.344 43 H C -0.390 174.959 175.328 0.036 0.000 1.040 43 H CA -0.640 55.422 56.048 0.023 0.000 1.216 43 H CB 1.044 30.821 29.762 0.025 0.000 1.529 43 H HN 0.102 nan 8.280 nan 0.000 0.519 44 E N 4.794 125.067 120.200 0.123 0.000 2.442 44 E HA 0.011 4.361 4.350 -0.000 0.000 0.262 44 E C -1.797 174.860 176.600 0.095 0.000 1.004 44 E CA -1.391 55.060 56.400 0.085 0.000 0.928 44 E CB 0.351 30.082 29.700 0.051 0.000 0.937 44 E HN 0.456 nan 8.360 nan 0.000 0.446 45 P HA -0.097 nan 4.420 nan 0.000 0.271 45 P C -0.435 176.884 177.300 0.032 0.000 1.228 45 P CA 0.379 63.508 63.100 0.048 0.000 0.797 45 P CB 0.546 32.265 31.700 0.031 0.000 0.914 46 L N -0.169 121.061 121.223 0.012 0.000 2.421 46 L HA 0.717 5.057 4.340 -0.000 0.000 0.263 46 L C 1.159 178.032 176.870 0.004 0.000 1.122 46 L CA 0.138 54.980 54.840 0.004 0.000 0.804 46 L CB 0.551 42.603 42.059 -0.012 0.000 1.150 46 L HN 0.813 nan 8.230 nan 0.000 0.457 47 G N 0.937 109.741 108.800 0.006 0.000 2.347 47 G HA2 0.028 3.988 3.960 -0.000 0.000 0.477 47 G HA3 0.028 3.988 3.960 -0.000 0.000 0.477 47 G C -1.703 173.205 174.900 0.013 0.000 1.349 47 G CA -0.967 44.137 45.100 0.008 0.000 1.000 47 G HN 0.439 nan 8.290 nan 0.000 0.605 48 K N -0.547 119.862 120.400 0.015 0.000 2.123 48 K HA 0.795 5.115 4.320 -0.000 0.000 0.248 48 K C -0.458 176.159 176.600 0.028 0.000 0.969 48 K CA -0.674 55.626 56.287 0.022 0.000 0.882 48 K CB 1.932 34.446 32.500 0.024 0.000 1.080 48 K HN 0.595 nan 8.250 nan 0.000 0.441 49 S N 0.481 116.202 115.700 0.036 0.000 2.603 49 S HA 0.587 5.057 4.470 -0.000 0.000 0.274 49 S C -0.312 174.328 174.600 0.067 0.000 1.168 49 S CA 0.301 58.528 58.200 0.045 0.000 0.963 49 S CB 0.901 64.121 63.200 0.033 0.000 1.078 49 S HN 0.971 nan 8.310 nan 0.000 0.477 50 G N 3.687 112.548 108.800 0.102 0.000 2.601 50 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.252 50 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.252 50 G C -0.480 174.587 174.900 0.277 0.000 1.294 50 G CA 0.542 45.756 45.100 0.190 0.000 0.912 50 G HN 1.931 nan 8.290 nan 0.000 0.574 51 F N -2.265 117.686 119.950 0.001 0.000 2.789 51 F HA 0.902 5.429 4.527 -0.000 0.000 0.319 51 F C -0.706 175.095 175.800 0.001 0.000 1.168 51 F CA -1.343 56.658 58.000 0.001 0.000 0.934 51 F CB 1.349 40.349 39.000 0.001 0.000 1.375 51 F HN 0.630 nan 8.300 nan 0.000 0.480 52 K N 1.047 121.315 120.400 -0.220 0.000 2.469 52 K HA 0.516 4.836 4.320 -0.000 0.000 0.254 52 K C -1.374 175.103 176.600 -0.206 0.000 0.939 52 K CA -1.039 55.040 56.287 -0.346 0.000 0.812 52 K CB 2.904 35.319 32.500 -0.142 0.000 1.301 52 K HN 0.585 nan 8.250 nan 0.000 0.433 53 R N 2.056 122.416 120.500 -0.234 0.000 2.457 53 R HA 0.298 4.638 4.340 -0.000 0.000 0.284 53 R C -2.227 174.060 176.300 -0.022 0.000 1.024 53 R CA -1.891 54.184 56.100 -0.041 0.000 1.025 53 R CB 0.444 30.722 30.300 -0.037 0.000 1.063 53 R HN 0.410 nan 8.270 nan 0.000 0.493 54 P HA -0.121 nan 4.420 nan 0.000 0.263 54 P C -0.188 177.106 177.300 -0.009 0.000 1.175 54 P CA 0.399 63.503 63.100 0.007 0.000 0.761 54 P CB 0.630 32.342 31.700 0.020 0.000 0.794 55 Q N 2.457 122.248 119.800 -0.015 0.000 2.173 55 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 55 Q C 1.544 177.534 176.000 -0.017 0.000 0.989 55 Q CA 1.976 57.767 55.803 -0.021 0.000 0.872 55 Q CB -0.359 28.367 28.738 -0.019 0.000 0.909 55 Q HN 0.634 nan 8.270 nan 0.000 0.420 56 K N -0.326 120.069 120.400 -0.008 0.000 2.476 56 K HA 0.123 4.443 4.320 -0.000 0.000 0.196 56 K C 0.709 177.309 176.600 0.001 0.000 1.025 56 K CA 0.220 56.504 56.287 -0.005 0.000 1.138 56 K CB 0.659 33.159 32.500 -0.001 0.000 0.860 56 K HN -0.058 nan 8.250 nan 0.000 0.515 57 V N 0.882 120.796 119.914 0.001 0.000 3.380 57 V HA 0.078 4.198 4.120 -0.000 0.000 0.307 57 V C -0.025 176.071 176.094 0.004 0.000 1.434 57 V CA -0.200 62.106 62.300 0.010 0.000 1.075 57 V CB -0.044 31.792 31.823 0.021 0.000 0.954 57 V HN 0.318 nan 8.190 nan 0.000 0.444 58 Q N 0.921 120.715 119.800 -0.010 0.000 2.241 58 Q HA 0.495 4.835 4.340 -0.000 0.000 0.254 58 Q C -0.573 175.408 176.000 -0.030 0.000 0.917 58 Q CA -0.128 55.661 55.803 -0.023 0.000 0.919 58 Q CB 2.006 30.720 28.738 -0.039 0.000 1.237 58 Q HN 0.482 nan 8.270 nan 0.000 0.434 59 E N 1.761 121.939 120.200 -0.037 0.000 2.166 59 E HA 0.179 4.529 4.350 -0.000 0.000 0.275 59 E C -1.086 175.429 176.600 -0.141 0.000 0.941 59 E CA -0.405 55.953 56.400 -0.070 0.000 0.784 59 E CB 1.716 31.403 29.700 -0.021 0.000 1.115 59 E HN 0.395 nan 8.360 nan 0.000 0.399 60 E N 2.457 122.543 120.200 -0.190 0.000 2.114 60 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 60 E C -1.311 175.070 176.600 -0.364 0.000 0.896 60 E CA -0.679 55.591 56.400 -0.215 0.000 0.750 60 E CB 0.995 30.610 29.700 -0.141 0.000 1.121 60 E HN 0.561 nan 8.360 nan 0.000 0.413 61 A N 3.456 126.008 122.820 -0.447 0.000 2.366 61 A HA 0.566 4.886 4.320 -0.000 0.000 0.272 61 A C -0.021 177.402 177.584 -0.268 0.000 1.135 61 A CA -0.135 51.546 52.037 -0.593 0.000 0.804 61 A CB 0.830 19.532 19.000 -0.497 0.000 1.064 61 A HN 0.660 nan 8.150 nan 0.000 0.499 62 A N 3.281 125.978 122.820 -0.206 0.000 2.316 62 A HA 0.578 4.898 4.320 -0.000 0.000 0.311 62 A C 0.737 178.283 177.584 -0.063 0.000 1.339 62 A CA 0.221 52.195 52.037 -0.104 0.000 0.960 62 A CB -0.527 18.427 19.000 -0.077 0.000 1.152 62 A HN 1.302 nan 8.150 nan 0.000 0.547 63 T N 0.182 114.704 114.554 -0.053 0.000 2.944 63 T HA 0.778 5.128 4.350 -0.000 0.000 0.284 63 T C -0.223 174.457 174.700 -0.032 0.000 1.010 63 T CA -0.725 61.354 62.100 -0.036 0.000 1.025 63 T CB 1.254 70.107 68.868 -0.025 0.000 1.079 63 T HN 0.920 nan 8.240 nan 0.000 0.516 64 I N 0.251 120.804 120.570 -0.028 0.000 2.753 64 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 64 I C -1.801 174.310 176.117 -0.009 0.000 1.425 64 I CA -0.773 60.515 61.300 -0.020 0.000 1.039 64 I CB 2.100 40.085 38.000 -0.024 0.000 1.349 64 I HN 0.701 nan 8.210 nan 0.000 0.430 65 D N 6.249 126.649 120.400 -0.001 0.000 2.210 65 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 65 D C 1.421 177.731 176.300 0.018 0.000 1.062 65 D CA -0.144 53.863 54.000 0.011 0.000 0.891 65 D CB 2.476 43.282 40.800 0.009 0.000 1.186 65 D HN 0.494 nan 8.370 nan 0.000 0.432 66 V N 2.316 122.250 119.914 0.034 0.000 2.370 66 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 66 V C 2.275 178.385 176.094 0.026 0.000 1.068 66 V CA 2.018 64.342 62.300 0.041 0.000 1.061 66 V CB -0.773 31.083 31.823 0.055 0.000 0.656 66 V HN 0.656 nan 8.190 nan 0.000 0.455 67 R N 0.684 121.195 120.500 0.018 0.000 2.117 67 R HA -0.268 4.072 4.340 -0.000 0.000 0.243 67 R C 2.418 178.722 176.300 0.006 0.000 1.143 67 R CA 2.299 58.405 56.100 0.010 0.000 0.968 67 R CB -0.455 29.848 30.300 0.005 0.000 0.863 67 R HN 0.804 nan 8.270 nan 0.000 0.444 68 E N 0.392 120.593 120.200 0.003 0.000 2.028 68 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 68 E C 2.103 178.698 176.600 -0.009 0.000 0.984 68 E CA 1.326 57.724 56.400 -0.004 0.000 0.800 68 E CB -0.075 29.621 29.700 -0.006 0.000 0.758 68 E HN 0.430 nan 8.360 nan 0.000 0.448 69 I N 1.227 121.794 120.570 -0.004 0.000 2.069 69 I HA -0.312 3.858 4.170 -0.000 0.000 0.237 69 I C 2.405 178.505 176.117 -0.028 0.000 1.053 69 I CA 1.879 63.172 61.300 -0.012 0.000 1.311 69 I CB -0.495 37.511 38.000 0.010 0.000 1.030 69 I HN 0.197 nan 8.210 nan 0.000 0.398 70 D N 0.866 121.269 120.400 0.005 0.000 2.116 70 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 70 D C 2.008 178.330 176.300 0.036 0.000 0.998 70 D CA 1.526 55.553 54.000 0.044 0.000 0.836 70 D CB -0.009 40.832 40.800 0.068 0.000 0.951 70 D HN 0.343 nan 8.370 nan 0.000 0.449 71 E N -0.793 119.414 120.200 0.013 0.000 2.401 71 E HA -0.087 4.263 4.350 -0.000 0.000 0.199 71 E C 0.456 177.042 176.600 -0.024 0.000 1.023 71 E CA 0.505 56.910 56.400 0.009 0.000 0.859 71 E CB 0.010 29.711 29.700 0.001 0.000 0.780 71 E HN 0.409 nan 8.360 nan 0.000 0.523 72 N N 0.278 118.942 118.700 -0.061 0.000 2.365 72 N HA 0.017 4.757 4.740 -0.000 0.000 0.257 72 N C 1.425 176.835 175.510 -0.166 0.000 1.287 72 N CA 0.204 53.202 53.050 -0.087 0.000 0.882 72 N CB 1.200 39.654 38.487 -0.056 0.000 1.250 72 N HN 0.026 nan 8.380 nan 0.000 0.507 73 V N -0.241 119.495 119.914 -0.297 0.000 2.233 73 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 73 V C 2.706 178.501 176.094 -0.499 0.000 1.050 73 V CA 2.450 64.412 62.300 -0.563 0.000 1.010 73 V CB -1.840 29.296 31.823 -1.145 0.000 0.637 73 V HN 0.317 nan 8.190 nan 0.000 0.444 74 T N 0.524 114.810 114.554 -0.446 0.000 2.699 74 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 74 T C 1.923 176.583 174.700 -0.066 0.000 1.036 74 T CA 2.318 64.320 62.100 -0.163 0.000 1.147 74 T CB -1.061 67.756 68.868 -0.085 0.000 0.862 74 T HN 0.535 nan 8.240 nan 0.000 0.446 75 L N 0.176 121.350 121.223 -0.082 0.000 2.265 75 L HA 0.162 4.501 4.340 -0.000 0.000 0.215 75 L C 1.797 178.648 176.870 -0.031 0.000 1.117 75 L CA 0.772 55.587 54.840 -0.042 0.000 0.782 75 L CB -0.835 41.199 42.059 -0.042 0.000 0.914 75 L HN 0.274 nan 8.230 nan 0.000 0.441 76 L N 0.822 122.015 121.223 -0.049 0.000 2.955 76 L HA 0.175 4.515 4.340 -0.000 0.000 0.238 76 L C 2.064 178.945 176.870 0.018 0.000 1.359 76 L CA -0.468 54.360 54.840 -0.021 0.000 1.214 76 L CB -0.204 41.833 42.059 -0.037 0.000 1.600 76 L HN 0.127 nan 8.230 nan 0.000 0.442 77 A N 0.752 123.587 122.820 0.026 0.000 2.042 77 A HA -0.198 4.122 4.320 -0.000 0.000 0.222 77 A C 1.978 179.589 177.584 0.044 0.000 1.167 77 A CA 1.711 53.777 52.037 0.049 0.000 0.649 77 A CB -0.184 18.836 19.000 0.034 0.000 0.809 77 A HN 0.538 nan 8.150 nan 0.000 0.457 78 A N -0.272 122.566 122.820 0.030 0.000 2.840 78 A HA 0.408 4.728 4.320 -0.000 0.000 0.269 78 A C -0.346 177.257 177.584 0.032 0.000 1.439 78 A CA -0.057 51.995 52.037 0.026 0.000 1.083 78 A CB -0.245 18.765 19.000 0.016 0.000 1.019 78 A HN 0.349 nan 8.150 nan 0.000 0.607 79 D N 0.281 120.711 120.400 0.050 0.000 2.861 79 D HA 0.134 4.774 4.640 -0.000 0.000 0.216 79 D C -1.517 174.837 176.300 0.090 0.000 1.323 79 D CA -0.436 53.600 54.000 0.061 0.000 0.917 79 D CB 1.108 41.941 40.800 0.056 0.000 1.582 79 D HN 0.183 nan 8.370 nan 0.000 0.576 80 D N 0.491 120.931 120.400 0.066 0.000 3.302 80 D HA -0.080 4.560 4.640 -0.000 0.000 0.169 80 D C -0.355 175.983 176.300 0.065 0.000 1.008 80 D CA 1.172 55.205 54.000 0.053 0.000 0.662 80 D CB 0.568 41.395 40.800 0.045 0.000 1.090 80 D HN -0.055 nan 8.370 nan 0.000 0.500 81 V N 1.085 120.985 119.914 -0.023 0.000 2.656 81 V HA 0.865 4.985 4.120 -0.000 0.000 0.307 81 V C 0.461 176.456 176.094 -0.164 0.000 1.051 81 V CA -0.328 61.867 62.300 -0.175 0.000 0.893 81 V CB 1.633 33.318 31.823 -0.231 0.000 0.999 81 V HN 0.783 nan 8.190 nan 0.000 0.426 82 A N 2.616 125.307 122.820 -0.215 0.000 3.613 82 A HA 0.943 5.263 4.320 -0.000 0.000 0.276 82 A C 0.293 177.792 177.584 -0.142 0.000 1.115 82 A CA 0.223 52.181 52.037 -0.132 0.000 0.652 82 A CB -0.047 18.913 19.000 -0.067 0.000 1.498 82 A HN 1.187 nan 8.150 nan 0.000 0.710 90 R N 1.725 122.346 120.500 0.202 0.000 2.502 90 R HA 0.788 5.128 4.340 -0.000 0.000 0.298 90 R C -2.429 173.941 176.300 0.117 0.000 1.018 90 R CA -0.552 55.623 56.100 0.125 0.000 0.899 90 R CB 2.089 32.432 30.300 0.072 0.000 1.181 90 R HN 0.664 nan 8.270 nan 0.000 0.444 91 V N 4.315 124.293 119.914 0.106 0.000 2.577 91 V HA 0.279 4.399 4.120 -0.000 0.000 0.303 91 V C -1.063 175.076 176.094 0.076 0.000 1.042 91 V CA -0.756 61.592 62.300 0.080 0.000 0.872 91 V CB 1.905 33.765 31.823 0.062 0.000 0.998 91 V HN 0.784 nan 8.190 nan 0.000 0.423 92 D N 5.265 125.701 120.400 0.060 0.000 2.352 92 D HA 0.142 4.782 4.640 -0.000 0.000 0.245 92 D C 1.197 177.520 176.300 0.037 0.000 1.224 92 D CA 0.075 54.108 54.000 0.054 0.000 0.879 92 D CB 1.838 42.663 40.800 0.043 0.000 1.057 92 D HN 0.405 nan 8.370 nan 0.000 0.491 93 V N 5.659 125.593 119.914 0.034 0.000 2.317 93 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 93 V C 2.514 178.604 176.094 -0.006 0.000 1.065 93 V CA 1.769 64.071 62.300 0.004 0.000 1.049 93 V CB -0.549 31.253 31.823 -0.036 0.000 0.651 93 V HN 0.591 nan 8.190 nan 0.000 0.450 94 R N 0.130 120.628 120.500 -0.003 0.000 2.170 94 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 94 R C 1.835 178.136 176.300 0.002 0.000 1.145 94 R CA 1.717 57.816 56.100 -0.001 0.000 0.984 94 R CB -0.378 29.927 30.300 0.008 0.000 0.869 94 R HN 0.618 nan 8.270 nan 0.000 0.455 95 D N -0.594 119.810 120.400 0.007 0.000 2.348 95 D HA -0.016 4.624 4.640 -0.000 0.000 0.211 95 D C 1.557 177.858 176.300 0.002 0.000 0.998 95 D CA 0.611 54.615 54.000 0.006 0.000 0.873 95 D CB 0.514 41.321 40.800 0.012 0.000 0.925 95 D HN 0.081 nan 8.370 nan 0.000 0.524 96 V N 0.599 120.512 119.914 -0.000 0.000 2.436 96 V HA -0.031 4.089 4.120 -0.000 0.000 0.240 96 V C 1.237 177.325 176.094 -0.010 0.000 1.040 96 V CA 0.391 62.688 62.300 -0.005 0.000 1.052 96 V CB 0.046 31.866 31.823 -0.005 0.000 0.707 96 V HN -0.098 nan 8.190 nan 0.000 0.469 97 V N 2.047 121.952 119.914 -0.014 0.000 2.599 97 V HA 0.022 4.142 4.120 -0.000 0.000 0.300 97 V C 0.424 176.507 176.094 -0.018 0.000 1.034 97 V CA 0.058 62.347 62.300 -0.019 0.000 1.115 97 V CB -0.072 31.736 31.823 -0.026 0.000 0.934 97 V HN 0.509 nan 8.190 nan 0.000 0.485 98 E N 3.211 123.400 120.200 -0.019 0.000 2.349 98 E HA 0.331 4.681 4.350 -0.000 0.000 0.262 98 E C 0.429 177.014 176.600 -0.024 0.000 1.088 98 E CA -0.236 56.153 56.400 -0.019 0.000 0.899 98 E CB 0.403 30.092 29.700 -0.018 0.000 1.044 98 E HN 0.778 nan 8.360 nan 0.000 0.420 99 E N -0.868 119.318 120.200 -0.024 0.000 3.628 99 E HA -0.289 4.061 4.350 -0.000 0.000 0.309 99 E C 0.324 176.904 176.600 -0.034 0.000 0.839 99 E CA 0.550 56.932 56.400 -0.030 0.000 1.123 99 E CB -1.564 28.115 29.700 -0.036 0.000 1.568 99 E HN 0.524 nan 8.360 nan 0.000 0.440 100 A N 0.200 123.004 122.820 -0.026 0.000 2.261 100 A HA -0.063 4.257 4.320 -0.000 0.000 0.208 100 A C 1.378 178.951 177.584 -0.017 0.000 1.223 100 A CA 0.918 52.942 52.037 -0.023 0.000 0.833 100 A CB 0.110 19.101 19.000 -0.015 0.000 0.830 100 A HN 0.300 nan 8.150 nan 0.000 0.483 101 D N -0.016 120.372 120.400 -0.020 0.000 2.725 101 D HA -0.072 4.568 4.640 -0.000 0.000 0.269 101 D C 0.467 176.754 176.300 -0.021 0.000 1.018 101 D CA 0.796 54.787 54.000 -0.015 0.000 0.956 101 D CB -0.332 40.460 40.800 -0.012 0.000 1.141 101 D HN 0.635 nan 8.370 nan 0.000 0.478 102 D N 1.367 121.750 120.400 -0.028 0.000 2.344 102 D HA 0.143 4.783 4.640 -0.000 0.000 0.242 102 D C 0.146 176.415 176.300 -0.051 0.000 1.159 102 D CA -0.059 53.920 54.000 -0.034 0.000 0.859 102 D CB 0.195 40.975 40.800 -0.032 0.000 0.925 102 D HN -0.057 nan 8.370 nan 0.000 0.510 103 A N 0.407 123.192 122.820 -0.057 0.000 2.324 103 A HA 0.189 4.509 4.320 -0.000 0.000 0.330 103 A C 0.743 178.272 177.584 -0.091 0.000 1.165 103 A CA -0.686 51.293 52.037 -0.097 0.000 0.813 103 A CB 1.466 20.405 19.000 -0.102 0.000 1.197 103 A HN -0.046 nan 8.150 nan 0.000 0.484 104 D N 0.054 120.360 120.400 -0.157 0.000 2.310 104 D HA 0.013 4.653 4.640 -0.000 0.000 0.212 104 D C -0.416 175.910 176.300 0.042 0.000 0.965 104 D CA 1.744 55.692 54.000 -0.087 0.000 0.879 104 D CB 0.023 40.747 40.800 -0.127 0.000 0.921 104 D HN 0.595 nan 8.370 nan 0.000 0.510 105 Y N -3.910 116.373 120.300 -0.029 0.000 2.879 105 Y HA 0.313 4.863 4.550 -0.000 0.000 0.385 105 Y C -1.843 174.024 175.900 -0.056 0.000 1.153 105 Y CA -1.477 56.599 58.100 -0.038 0.000 1.245 105 Y CB 0.403 38.842 38.460 -0.035 0.000 1.472 105 Y HN -0.332 nan 8.280 nan 0.000 0.490 106 V N 2.463 122.519 119.914 0.237 0.000 2.435 106 V HA 0.600 4.720 4.120 -0.000 0.000 0.290 106 V C -0.399 175.735 176.094 0.066 0.000 1.030 106 V CA -0.790 61.562 62.300 0.087 0.000 0.881 106 V CB 1.378 33.197 31.823 -0.005 0.000 0.983 106 V HN 0.751 nan 8.190 nan 0.000 0.445 107 K N 3.587 124.001 120.400 0.023 0.000 2.426 107 K HA 0.678 4.998 4.320 -0.000 0.000 0.254 107 K C -1.554 174.964 176.600 -0.137 0.000 0.936 107 K CA -0.558 55.690 56.287 -0.066 0.000 0.801 107 K CB 2.228 34.793 32.500 0.108 0.000 1.139 107 K HN 0.471 nan 8.250 nan 0.000 0.424 108 V N 5.967 125.712 119.914 -0.280 0.000 2.432 108 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 108 V C -0.060 176.025 176.094 -0.016 0.000 1.043 108 V CA -0.609 61.601 62.300 -0.149 0.000 0.925 108 V CB 1.021 32.740 31.823 -0.172 0.000 0.985 108 V HN 0.680 nan 8.190 nan 0.000 0.466 109 L N 3.599 124.831 121.223 0.014 0.000 2.331 109 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 109 L C 1.078 177.978 176.870 0.050 0.000 1.022 109 L CA -0.539 54.324 54.840 0.038 0.000 0.812 109 L CB 1.617 43.688 42.059 0.021 0.000 1.257 109 L HN 0.721 nan 8.230 nan 0.000 0.435 110 G N 1.482 110.315 108.800 0.055 0.000 3.741 110 G HA2 0.471 4.431 3.960 -0.000 0.000 0.263 110 G HA3 0.471 4.431 3.960 -0.000 0.000 0.263 110 G C 0.045 174.964 174.900 0.032 0.000 1.175 110 G CA -0.081 45.049 45.100 0.050 0.000 1.642 110 G HN 0.614 nan 8.290 nan 0.000 0.644 111 A N 0.338 123.173 122.820 0.025 0.000 2.290 111 A HA 0.926 5.246 4.320 -0.000 0.000 0.310 111 A C 0.895 178.487 177.584 0.013 0.000 1.202 111 A CA 0.339 52.386 52.037 0.016 0.000 0.837 111 A CB 0.678 19.685 19.000 0.011 0.000 1.139 111 A HN 1.951 nan 8.150 nan 0.000 0.509 112 G N 1.452 110.258 108.800 0.009 0.000 2.548 112 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.208 112 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.208 112 G C -0.529 174.373 174.900 0.002 0.000 1.308 112 G CA -0.111 44.992 45.100 0.004 0.000 0.924 112 G HN 1.001 nan 8.290 nan 0.000 0.540 113 Q N -1.612 118.185 119.800 -0.005 0.000 2.306 113 Q HA 0.726 5.066 4.340 -0.000 0.000 0.269 113 Q C -0.627 175.364 176.000 -0.014 0.000 1.053 113 Q CA -0.956 54.839 55.803 -0.013 0.000 0.879 113 Q CB 2.628 31.350 28.738 -0.026 0.000 1.344 113 Q HN 0.743 nan 8.270 nan 0.000 0.464 114 V N 1.444 121.344 119.914 -0.024 0.000 2.462 114 V HA 0.318 4.438 4.120 -0.000 0.000 0.288 114 V C -0.120 175.928 176.094 -0.078 0.000 1.020 114 V CA -0.592 61.695 62.300 -0.021 0.000 0.857 114 V CB 1.204 33.036 31.823 0.015 0.000 1.013 114 V HN 0.705 nan 8.190 nan 0.000 0.431 115 R N 1.840 122.217 120.500 -0.204 0.000 2.359 115 R HA 0.327 4.667 4.340 -0.000 0.000 0.231 115 R C 0.059 176.070 176.300 -0.482 0.000 0.913 115 R CA 0.004 55.892 56.100 -0.353 0.000 1.075 115 R CB 0.268 30.300 30.300 -0.445 0.000 1.087 115 R HN 0.676 nan 8.270 nan 0.000 0.515 116 H N 0.629 119.722 119.070 0.038 0.000 2.834 116 H HA 0.205 4.761 4.556 -0.000 0.000 0.369 116 H C -0.540 174.848 175.328 0.100 0.000 1.174 116 H CA -0.989 55.113 56.048 0.091 0.000 1.165 116 H CB 1.303 31.119 29.762 0.089 0.000 1.820 116 H HN 0.085 nan 8.280 nan 0.000 0.558 117 E N 2.031 122.398 120.200 0.278 0.000 2.152 117 E HA 0.446 4.796 4.350 -0.000 0.000 0.285 117 E C -0.536 176.192 176.600 0.214 0.000 1.043 117 E CA -0.307 56.199 56.400 0.176 0.000 0.839 117 E CB 0.920 30.695 29.700 0.124 0.000 1.069 117 E HN 0.222 nan 8.360 nan 0.000 0.399 118 L N 2.599 123.915 121.223 0.154 0.000 2.381 118 L HA 0.431 4.771 4.340 -0.000 0.000 0.268 118 L C -0.334 176.596 176.870 0.100 0.000 0.997 118 L CA -0.902 54.029 54.840 0.152 0.000 0.818 118 L CB 2.389 44.529 42.059 0.135 0.000 1.310 118 L HN 0.498 nan 8.230 nan 0.000 0.416 119 T N 4.051 118.667 114.554 0.103 0.000 2.821 119 T HA 0.543 4.893 4.350 -0.000 0.000 0.307 119 T C -0.286 174.473 174.700 0.097 0.000 1.034 119 T CA -0.311 61.832 62.100 0.072 0.000 0.953 119 T CB 0.366 69.269 68.868 0.058 0.000 0.968 119 T HN 0.247 nan 8.240 nan 0.000 0.462 120 L N 4.542 125.832 121.223 0.111 0.000 2.307 120 L HA 0.618 4.958 4.340 -0.000 0.000 0.284 120 L C -0.296 176.745 176.870 0.285 0.000 1.023 120 L CA -0.894 54.069 54.840 0.205 0.000 0.810 120 L CB 1.531 43.784 42.059 0.323 0.000 1.231 120 L HN 0.493 nan 8.230 nan 0.000 0.423 121 I N 3.191 123.908 120.570 0.245 0.000 2.355 121 I HA 0.700 4.870 4.170 -0.000 0.000 0.288 121 I C 0.005 176.232 176.117 0.184 0.000 0.999 121 I CA -0.141 61.305 61.300 0.243 0.000 1.163 121 I CB 1.652 39.729 38.000 0.127 0.000 1.316 121 I HN 0.721 nan 8.210 nan 0.000 0.454 122 A N 4.582 127.521 122.820 0.198 0.000 2.588 122 A HA 0.457 4.777 4.320 -0.000 0.000 0.290 122 A C -0.168 177.360 177.584 -0.093 0.000 1.136 122 A CA -0.559 51.397 52.037 -0.134 0.000 0.681 122 A CB 1.306 19.937 19.000 -0.616 0.000 1.282 122 A HN 0.611 nan 8.150 nan 0.000 0.421 123 D N -0.196 120.113 120.400 -0.153 0.000 2.277 123 D HA 0.119 4.758 4.640 -0.000 0.000 0.208 123 D C -0.436 175.746 176.300 -0.196 0.000 0.962 123 D CA 1.698 55.626 54.000 -0.120 0.000 0.865 123 D CB 0.409 41.163 40.800 -0.077 0.000 0.939 123 D HN 0.563 nan 8.370 nan 0.000 0.510 124 D N -1.691 118.515 120.400 -0.323 0.000 2.663 124 D HA 0.322 4.962 4.640 -0.000 0.000 0.233 124 D C -1.786 174.279 176.300 -0.391 0.000 1.240 124 D CA -0.564 53.311 54.000 -0.209 0.000 0.774 124 D CB 1.077 41.748 40.800 -0.215 0.000 1.443 124 D HN -0.299 nan 8.370 nan 0.000 0.441 125 F N 0.367 120.309 119.950 -0.014 0.000 2.626 125 F HA 0.554 5.081 4.527 -0.000 0.000 0.311 125 F C 0.388 176.192 175.800 0.006 0.000 1.088 125 F CA -0.879 57.124 58.000 0.005 0.000 0.949 125 F CB 2.025 41.027 39.000 0.003 0.000 1.322 125 F HN 0.248 nan 8.300 nan 0.000 0.461 126 S N -0.413 115.413 115.700 0.210 0.000 2.654 126 S HA 0.377 4.847 4.470 -0.000 0.000 0.283 126 S C 0.703 175.365 174.600 0.104 0.000 1.180 126 S CA -0.652 57.620 58.200 0.120 0.000 1.021 126 S CB 1.716 64.967 63.200 0.085 0.000 1.018 126 S HN 0.764 nan 8.310 nan 0.000 0.532 127 E N 1.714 121.953 120.200 0.065 0.000 2.048 127 E HA -0.181 4.169 4.350 -0.000 0.000 0.202 127 E C 2.181 178.806 176.600 0.041 0.000 1.021 127 E CA 1.556 57.982 56.400 0.042 0.000 0.825 127 E CB -0.925 28.793 29.700 0.029 0.000 0.756 127 E HN 0.919 nan 8.360 nan 0.000 0.454 128 G N 0.801 109.626 108.800 0.042 0.000 2.505 128 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 128 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 128 G C 1.636 176.566 174.900 0.050 0.000 1.145 128 G CA 1.276 46.399 45.100 0.038 0.000 0.761 128 G HN 0.397 nan 8.290 nan 0.000 0.571 129 A N 0.585 123.453 122.820 0.081 0.000 1.877 129 A HA -0.010 4.309 4.320 -0.000 0.000 0.216 129 A C 2.453 180.088 177.584 0.085 0.000 1.186 129 A CA 1.765 53.871 52.037 0.115 0.000 0.620 129 A CB -0.411 18.713 19.000 0.207 0.000 0.822 129 A HN 0.378 nan 8.150 nan 0.000 0.443 130 R N -0.429 120.102 120.500 0.050 0.000 2.070 130 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 130 R C 2.247 178.534 176.300 -0.021 0.000 1.138 130 R CA 1.700 57.780 56.100 -0.034 0.000 0.936 130 R CB -0.467 29.794 30.300 -0.066 0.000 0.839 130 R HN 0.680 nan 8.270 nan 0.000 0.429 131 E N 0.659 120.856 120.200 -0.005 0.000 2.086 131 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 131 E C 1.997 178.597 176.600 0.001 0.000 1.012 131 E CA 1.592 57.989 56.400 -0.004 0.000 0.812 131 E CB -0.051 29.651 29.700 0.003 0.000 0.743 131 E HN 0.303 nan 8.360 nan 0.000 0.453 132 K N 0.391 120.799 120.400 0.012 0.000 2.002 132 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 132 K C 2.267 178.877 176.600 0.016 0.000 1.048 132 K CA 1.398 57.694 56.287 0.015 0.000 0.930 132 K CB -0.283 32.232 32.500 0.024 0.000 0.714 132 K HN -0.001 nan 8.250 nan 0.000 0.438 133 V N 2.129 122.056 119.914 0.022 0.000 2.469 133 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 133 V C 1.940 178.038 176.094 0.007 0.000 1.064 133 V CA 1.803 64.117 62.300 0.023 0.000 1.066 133 V CB -0.509 31.329 31.823 0.025 0.000 0.667 133 V HN 0.352 nan 8.190 nan 0.000 0.461 134 E N 0.269 120.462 120.200 -0.011 0.000 2.122 134 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 134 E C 2.342 178.940 176.600 -0.004 0.000 0.977 134 E CA 0.894 57.284 56.400 -0.015 0.000 0.820 134 E CB -0.436 29.245 29.700 -0.030 0.000 0.770 134 E HN 0.613 nan 8.360 nan 0.000 0.462 135 G N 1.209 110.008 108.800 -0.002 0.000 2.498 135 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 135 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 135 G C 1.230 176.133 174.900 0.004 0.000 1.119 135 G CA 0.670 45.770 45.100 -0.000 0.000 0.766 135 G HN 0.279 nan 8.290 nan 0.000 0.552 136 A N -0.062 122.764 122.820 0.011 0.000 2.577 136 A HA 0.552 4.872 4.320 -0.000 0.000 0.280 136 A C 1.562 179.164 177.584 0.031 0.000 1.331 136 A CA 0.705 52.753 52.037 0.018 0.000 0.935 136 A CB -0.617 18.396 19.000 0.023 0.000 1.082 136 A HN 1.455 nan 8.150 nan 0.000 0.525 137 G N -0.907 107.905 108.800 0.020 0.000 2.314 137 G HA2 0.081 4.041 3.960 -0.000 0.000 0.292 137 G HA3 0.081 4.041 3.960 -0.000 0.000 0.292 137 G C 0.489 175.407 174.900 0.029 0.000 1.059 137 G CA 0.473 45.586 45.100 0.021 0.000 0.982 137 G HN 1.472 nan 8.290 nan 0.000 0.505 138 G N -1.225 107.588 108.800 0.023 0.000 2.714 138 G HA2 0.979 4.939 3.960 -0.000 0.000 0.292 138 G HA3 0.979 4.939 3.960 -0.000 0.000 0.292 138 G C -0.210 174.688 174.900 -0.004 0.000 1.308 138 G CA 0.368 45.483 45.100 0.026 0.000 0.964 138 G HN 1.615 nan 8.290 nan 0.000 0.484 139 S N -1.791 113.902 115.700 -0.011 0.000 2.599 139 S HA 0.760 5.230 4.470 -0.000 0.000 0.287 139 S C -1.360 173.187 174.600 -0.089 0.000 1.105 139 S CA -0.788 57.382 58.200 -0.051 0.000 0.899 139 S CB 2.130 65.308 63.200 -0.037 0.000 1.100 139 S HN 0.752 nan 8.310 nan 0.000 0.482 140 V N 1.682 121.481 119.914 -0.192 0.000 2.444 140 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 140 V C -0.659 175.244 176.094 -0.319 0.000 1.022 140 V CA -0.450 61.620 62.300 -0.384 0.000 0.850 140 V CB 1.449 32.790 31.823 -0.804 0.000 0.992 140 V HN 0.988 nan 8.190 nan 0.000 0.426 141 E N 3.891 124.005 120.200 -0.144 0.000 2.151 141 E HA 0.428 4.778 4.350 -0.000 0.000 0.275 141 E C -1.127 175.532 176.600 0.098 0.000 0.936 141 E CA -0.883 55.500 56.400 -0.027 0.000 0.777 141 E CB 2.243 31.961 29.700 0.030 0.000 1.108 141 E HN 0.348 nan 8.360 nan 0.000 0.401 142 L N 3.210 124.480 121.223 0.078 0.000 2.281 142 L HA 0.183 4.523 4.340 -0.000 0.000 0.285 142 L C 0.205 177.141 176.870 0.109 0.000 1.074 142 L CA 0.323 55.264 54.840 0.170 0.000 0.817 142 L CB 1.113 43.229 42.059 0.096 0.000 1.168 142 L HN 0.519 nan 8.230 nan 0.000 0.434 143 T N 2.938 117.559 114.554 0.113 0.000 2.663 143 T HA -0.023 4.327 4.350 -0.000 0.000 0.325 143 T C 1.003 175.724 174.700 0.035 0.000 1.059 143 T CA -0.176 61.960 62.100 0.061 0.000 1.039 143 T CB 0.300 69.193 68.868 0.043 0.000 0.996 143 T HN 0.580 nan 8.240 nan 0.000 0.539 144 D N 0.107 120.521 120.400 0.024 0.000 2.178 144 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 144 D C 2.096 178.400 176.300 0.007 0.000 0.974 144 D CA 0.587 54.596 54.000 0.015 0.000 0.841 144 D CB 0.004 40.813 40.800 0.014 0.000 0.953 144 D HN 0.307 nan 8.370 nan 0.000 0.478 145 L N 0.974 122.200 121.223 0.005 0.000 2.141 145 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 145 L C 2.283 179.131 176.870 -0.036 0.000 1.094 145 L CA 1.144 55.979 54.840 -0.008 0.000 0.763 145 L CB -0.342 41.718 42.059 0.002 0.000 0.908 145 L HN 0.000 nan 8.230 nan 0.000 0.437 146 G N -0.762 108.021 108.800 -0.027 0.000 2.535 146 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 146 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 146 G C 0.932 175.820 174.900 -0.021 0.000 1.122 146 G CA 0.102 45.182 45.100 -0.033 0.000 0.769 146 G HN 0.497 nan 8.290 nan 0.000 0.549 147 E N 0.690 120.884 120.200 -0.011 0.000 2.441 147 E HA 0.038 4.388 4.350 -0.000 0.000 0.210 147 E C 0.020 176.611 176.600 -0.015 0.000 1.306 147 E CA 0.076 56.471 56.400 -0.007 0.000 1.307 147 E CB -0.036 29.663 29.700 -0.001 0.000 1.297 147 E HN 0.568 nan 8.360 nan 0.000 0.440 148 E N 1.263 121.445 120.200 -0.031 0.000 3.269 148 E HA 0.177 4.527 4.350 -0.000 0.000 0.221 148 E C -0.239 176.341 176.600 -0.033 0.000 1.113 148 E CA -0.164 56.216 56.400 -0.033 0.000 1.385 148 E CB 0.593 30.264 29.700 -0.049 0.000 1.345 148 E HN 0.003 nan 8.360 nan 0.000 0.435 149 R N 1.971 122.459 120.500 -0.020 0.000 2.651 149 R HA 0.306 4.646 4.340 -0.000 0.000 0.282 149 R C -0.513 175.783 176.300 -0.006 0.000 1.565 149 R CA -0.029 56.063 56.100 -0.014 0.000 1.661 149 R CB 0.875 31.169 30.300 -0.010 0.000 1.189 149 R HN 0.282 nan 8.270 nan 0.000 0.621 150 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481