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 1acf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWQTYVDTNL VGTGAVTQAA ILGLDGNTWA TSAGFAVTPA QGTTLAGAFN DATA SEQUENCE NADAIRAGGF DLAGVHYVTL RADDRSIYGK KGSSGVITVK TSKAILVGVY DATA SEQUENCE NEKIQPGTAA NVVEKLADYL IGQGF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.101 174.600 -0.832 0.000 1.055 1 S CA 0.000 57.797 58.200 -0.672 0.000 1.107 1 S CB 0.000 62.974 63.200 -0.377 0.000 0.593 2 W N 2.185 123.385 121.300 -0.167 0.000 2.381 2 W HA -0.039 4.626 4.660 0.009 0.000 0.301 2 W C 2.486 179.010 176.519 0.009 0.000 1.205 2 W CA 1.246 58.619 57.345 0.046 0.000 1.285 2 W CB -0.377 29.175 29.460 0.154 0.000 1.133 2 W HN 0.765 nan 8.180 nan 0.000 0.521 3 Q N 0.597 120.477 119.800 0.132 0.000 2.061 3 Q HA -0.170 4.173 4.340 0.005 0.000 0.204 3 Q C 2.039 178.045 176.000 0.010 0.000 0.984 3 Q CA 2.930 58.782 55.803 0.082 0.000 0.846 3 Q CB -0.916 27.852 28.738 0.050 0.000 0.902 3 Q HN 0.160 nan 8.270 nan 0.000 0.421 4 T N -0.043 114.437 114.554 -0.122 0.000 2.699 4 T HA -0.193 4.160 4.350 0.005 0.000 0.268 4 T C 1.337 175.985 174.700 -0.087 0.000 1.036 4 T CA 1.611 63.617 62.100 -0.156 0.000 1.147 4 T CB -0.575 68.119 68.868 -0.289 0.000 0.862 4 T HN 0.278 nan 8.240 nan 0.000 0.446 5 Y N 1.150 121.481 120.300 0.052 0.000 2.081 5 Y HA -0.152 4.400 4.550 0.003 0.000 0.280 5 Y C 2.666 178.612 175.900 0.077 0.000 1.163 5 Y CA 0.030 58.174 58.100 0.074 0.000 1.135 5 Y CB -1.400 37.151 38.460 0.151 0.000 0.970 5 Y HN 0.008 nan 8.280 nan 0.000 0.498 6 V N 0.282 120.353 119.914 0.262 0.000 2.237 6 V HA -0.286 3.836 4.120 0.005 0.000 0.245 6 V C 2.051 178.212 176.094 0.112 0.000 1.046 6 V CA 2.310 64.720 62.300 0.182 0.000 1.007 6 V CB -0.590 31.351 31.823 0.198 0.000 0.638 6 V HN 0.358 nan 8.190 nan 0.000 0.445 7 D N -0.406 120.045 120.400 0.084 0.000 2.077 7 D HA -0.111 4.532 4.640 0.005 0.000 0.196 7 D C 2.246 178.567 176.300 0.036 0.000 0.986 7 D CA 2.082 56.112 54.000 0.050 0.000 0.829 7 D CB -0.513 40.309 40.800 0.035 0.000 0.983 7 D HN 0.423 nan 8.370 nan 0.000 0.453 8 T N 1.056 115.627 114.554 0.029 0.000 2.852 8 T HA -0.003 4.349 4.350 0.005 0.000 0.256 8 T C 1.554 176.271 174.700 0.029 0.000 1.038 8 T CA 0.542 62.653 62.100 0.018 0.000 1.141 8 T CB -0.013 68.853 68.868 -0.003 0.000 0.869 8 T HN 0.069 nan 8.240 nan 0.000 0.439 9 N N 0.647 119.386 118.700 0.064 0.000 2.424 9 N HA 0.217 4.960 4.740 0.005 0.000 0.178 9 N C 1.483 177.022 175.510 0.048 0.000 1.060 9 N CA 0.460 53.547 53.050 0.062 0.000 0.901 9 N CB 0.325 38.891 38.487 0.131 0.000 0.979 9 N HN 0.333 nan 8.380 nan 0.000 0.451 10 L N -0.617 120.643 121.223 0.061 0.000 2.783 10 L HA 0.133 4.476 4.340 0.005 0.000 0.174 10 L C 2.079 178.960 176.870 0.018 0.000 1.235 10 L CA 0.220 55.084 54.840 0.040 0.000 0.862 10 L CB -0.440 41.656 42.059 0.063 0.000 1.249 10 L HN -0.208 nan 8.230 nan 0.000 0.518 11 V N 0.524 120.450 119.914 0.022 0.000 2.261 11 V HA -0.203 3.920 4.120 0.005 0.000 0.246 11 V C 2.525 178.623 176.094 0.006 0.000 1.047 11 V CA 2.170 64.474 62.300 0.007 0.000 1.015 11 V CB -1.212 30.618 31.823 0.011 0.000 0.642 11 V HN 0.646 nan 8.190 nan 0.000 0.446 12 G N -0.162 108.645 108.800 0.012 0.000 2.532 12 G HA2 -0.323 3.640 3.960 0.005 0.000 0.222 12 G HA3 -0.323 3.640 3.960 0.005 0.000 0.222 12 G C 1.661 176.560 174.900 -0.000 0.000 1.102 12 G CA 1.778 46.882 45.100 0.006 0.000 0.742 12 G HN 0.613 nan 8.290 nan 0.000 0.577 13 T N -3.218 111.335 114.554 -0.003 0.000 3.054 13 T HA 0.345 4.698 4.350 0.005 0.000 0.259 13 T C 2.025 176.718 174.700 -0.011 0.000 1.092 13 T CA 0.948 63.043 62.100 -0.009 0.000 1.121 13 T CB -0.042 68.818 68.868 -0.013 0.000 0.912 13 T HN 1.357 nan 8.240 nan 0.000 0.489 14 G N 0.813 109.608 108.800 -0.009 0.000 2.148 14 G HA2 -0.166 3.797 3.960 0.005 0.000 0.254 14 G HA3 -0.166 3.797 3.960 0.005 0.000 0.254 14 G C 0.870 175.763 174.900 -0.013 0.000 0.981 14 G CA 0.115 45.209 45.100 -0.009 0.000 0.670 14 G HN 1.212 nan 8.290 nan 0.000 0.528 15 A N -1.269 121.540 122.820 -0.019 0.000 2.267 15 A HA 0.716 5.039 4.320 0.005 0.000 0.213 15 A C 0.809 178.381 177.584 -0.021 0.000 1.192 15 A CA 1.252 53.268 52.037 -0.035 0.000 0.851 15 A CB 0.710 19.681 19.000 -0.049 0.000 0.881 15 A HN 1.112 nan 8.150 nan 0.000 0.494 16 V N -1.366 118.544 119.914 -0.007 0.000 2.888 16 V HA 0.294 4.417 4.120 0.005 0.000 0.309 16 V C 0.889 176.971 176.094 -0.019 0.000 1.114 16 V CA -0.174 62.127 62.300 0.001 0.000 0.940 16 V CB 2.068 33.883 31.823 -0.013 0.000 1.021 16 V HN 0.328 nan 8.190 nan 0.000 0.426 17 T N 2.459 116.989 114.554 -0.040 0.000 2.901 17 T HA 0.147 4.500 4.350 0.005 0.000 0.252 17 T C 0.227 174.854 174.700 -0.122 0.000 1.035 17 T CA 0.901 62.962 62.100 -0.065 0.000 1.142 17 T CB 0.066 68.897 68.868 -0.062 0.000 0.869 17 T HN 0.645 nan 8.240 nan 0.000 0.442 18 Q N -0.209 119.442 119.800 -0.248 0.000 2.331 18 Q HA 0.723 5.066 4.340 0.005 0.000 0.272 18 Q C -1.499 174.205 176.000 -0.493 0.000 1.062 18 Q CA -0.775 54.769 55.803 -0.432 0.000 0.806 18 Q CB 2.703 30.901 28.738 -0.899 0.000 1.312 18 Q HN 0.328 nan 8.270 nan 0.000 0.431 19 A N 1.053 123.737 122.820 -0.226 0.000 2.515 19 A HA 0.966 5.289 4.320 0.005 0.000 0.298 19 A C -1.651 176.101 177.584 0.281 0.000 1.059 19 A CA -0.367 51.673 52.037 0.005 0.000 0.698 19 A CB 1.844 20.866 19.000 0.036 0.000 1.289 19 A HN 0.724 nan 8.150 nan 0.000 0.404 20 A N 0.799 123.823 122.820 0.340 0.000 2.515 20 A HA 0.860 5.182 4.320 0.005 0.000 0.296 20 A C -1.273 176.398 177.584 0.146 0.000 1.094 20 A CA -0.427 51.779 52.037 0.281 0.000 0.718 20 A CB 1.062 20.214 19.000 0.254 0.000 1.307 20 A HN 0.845 nan 8.150 nan 0.000 0.408 21 I N 1.552 122.170 120.570 0.081 0.000 2.439 21 I HA 0.342 4.515 4.170 0.005 0.000 0.285 21 I C -1.280 174.667 176.117 -0.283 0.000 1.021 21 I CA -0.451 60.823 61.300 -0.043 0.000 1.091 21 I CB 1.554 39.605 38.000 0.085 0.000 1.242 21 I HN 0.417 nan 8.210 nan 0.000 0.439 22 L N 4.956 125.903 121.223 -0.459 0.000 2.331 22 L HA 0.742 5.085 4.340 0.005 0.000 0.268 22 L C 0.690 176.746 176.870 -1.357 0.000 1.015 22 L CA -0.408 54.002 54.840 -0.716 0.000 0.807 22 L CB 1.342 43.181 42.059 -0.366 0.000 1.293 22 L HN 0.512 nan 8.230 nan 0.000 0.451 23 G N -0.100 107.934 108.800 -1.277 0.000 2.451 23 G HA2 0.475 4.438 3.960 0.005 0.000 0.303 23 G HA3 0.475 4.438 3.960 0.005 0.000 0.303 23 G C 0.592 175.282 174.900 -0.350 0.000 1.166 23 G CA -0.580 44.007 45.100 -0.854 0.000 0.884 23 G HN 0.606 nan 8.290 nan 0.000 0.514 24 L N 0.480 121.593 121.223 -0.183 0.000 2.549 24 L HA -0.004 4.339 4.340 0.005 0.000 0.229 24 L C 1.782 178.629 176.870 -0.038 0.000 1.158 24 L CA 0.752 55.534 54.840 -0.097 0.000 0.842 24 L CB -0.106 41.916 42.059 -0.063 0.000 0.952 24 L HN 0.666 nan 8.230 nan 0.000 0.452 25 D N -0.859 119.533 120.400 -0.013 0.000 2.340 25 D HA 0.009 4.652 4.640 0.005 0.000 0.220 25 D C 1.484 177.778 176.300 -0.010 0.000 1.039 25 D CA 0.800 54.806 54.000 0.009 0.000 0.866 25 D CB 0.196 41.021 40.800 0.042 0.000 0.913 25 D HN 0.202 nan 8.370 nan 0.000 0.523 26 G N 0.173 108.943 108.800 -0.050 0.000 2.176 26 G HA2 -0.271 3.692 3.960 0.005 0.000 0.253 26 G HA3 -0.271 3.692 3.960 0.005 0.000 0.253 26 G C -0.040 174.825 174.900 -0.059 0.000 0.979 26 G CA -0.172 44.893 45.100 -0.059 0.000 0.641 26 G HN 0.377 nan 8.290 nan 0.000 0.530 27 N N 1.101 119.781 118.700 -0.034 0.000 2.529 27 N HA 0.414 5.157 4.740 0.005 0.000 0.278 27 N C 0.318 175.817 175.510 -0.017 0.000 1.146 27 N CA 0.276 53.335 53.050 0.014 0.000 0.980 27 N CB 0.962 39.498 38.487 0.082 0.000 1.124 27 N HN 0.162 nan 8.380 nan 0.000 0.458 28 T N 1.476 116.037 114.554 0.011 0.000 2.907 28 T HA 0.069 4.422 4.350 0.005 0.000 0.298 28 T C 0.683 175.500 174.700 0.196 0.000 1.017 28 T CA -0.049 62.055 62.100 0.007 0.000 1.118 28 T CB 0.870 69.736 68.868 -0.003 0.000 0.948 28 T HN 0.490 nan 8.240 nan 0.000 0.531 29 W N 1.490 122.717 121.300 -0.121 0.000 2.699 29 W HA 0.603 5.265 4.660 0.003 0.000 0.265 29 W C 0.852 177.344 176.519 -0.045 0.000 1.210 29 W CA -0.281 56.948 57.345 -0.194 0.000 1.414 29 W CB -0.254 28.914 29.460 -0.487 0.000 1.043 29 W HN 0.746 nan 8.180 nan 0.000 0.599 30 A N -0.600 122.365 122.820 0.242 0.000 2.594 30 A HA 0.599 4.922 4.320 0.005 0.000 0.296 30 A C -1.107 176.585 177.584 0.180 0.000 1.061 30 A CA -0.248 51.922 52.037 0.221 0.000 0.689 30 A CB 1.406 20.593 19.000 0.313 0.000 1.280 30 A HN -0.194 nan 8.150 nan 0.000 0.406 31 T N 0.409 115.060 114.554 0.161 0.000 2.900 31 T HA 0.657 5.010 4.350 0.005 0.000 0.303 31 T C -0.050 174.764 174.700 0.189 0.000 1.142 31 T CA 0.313 62.525 62.100 0.185 0.000 1.007 31 T CB 1.176 70.115 68.868 0.117 0.000 1.156 31 T HN 1.713 nan 8.240 nan 0.000 0.490 32 S N 2.408 118.253 115.700 0.241 0.000 2.549 32 S HA 0.589 5.062 4.470 0.005 0.000 0.279 32 S C 0.675 175.375 174.600 0.167 0.000 1.321 32 S CA -0.551 57.750 58.200 0.168 0.000 1.054 32 S CB 0.622 63.891 63.200 0.115 0.000 0.899 32 S HN 1.115 nan 8.310 nan 0.000 0.497 33 A N 2.528 125.414 122.820 0.111 0.000 2.591 33 A HA 0.428 4.751 4.320 0.005 0.000 0.244 33 A C 1.672 179.322 177.584 0.109 0.000 1.031 33 A CA 0.283 52.375 52.037 0.092 0.000 0.767 33 A CB -1.510 17.528 19.000 0.063 0.000 0.942 33 A HN 2.468 nan 8.150 nan 0.000 0.514 34 G N 1.218 110.081 108.800 0.105 0.000 2.245 34 G HA2 -0.262 3.701 3.960 0.005 0.000 0.264 34 G HA3 -0.262 3.701 3.960 0.005 0.000 0.264 34 G C 0.114 175.127 174.900 0.188 0.000 0.985 34 G CA 0.594 45.763 45.100 0.114 0.000 0.625 34 G HN 1.671 nan 8.290 nan 0.000 0.536 35 F N 2.201 122.170 119.950 0.031 0.000 2.411 35 F HA 0.689 5.225 4.527 0.015 0.000 0.350 35 F C 0.196 176.017 175.800 0.035 0.000 1.114 35 F CA -1.285 56.736 58.000 0.034 0.000 1.135 35 F CB 1.216 40.239 39.000 0.038 0.000 1.120 35 F HN 0.565 nan 8.300 nan 0.000 0.495 36 A N 6.689 129.283 122.820 -0.376 0.000 2.410 36 A HA 0.632 4.955 4.320 0.005 0.000 0.289 36 A C -1.590 175.706 177.584 -0.480 0.000 1.200 36 A CA -0.615 51.197 52.037 -0.375 0.000 0.751 36 A CB 0.612 19.530 19.000 -0.137 0.000 1.161 36 A HN 0.517 nan 8.150 nan 0.000 0.459 37 V N 3.641 123.242 119.914 -0.521 0.000 2.385 37 V HA 0.384 4.506 4.120 0.005 0.000 0.269 37 V C 1.090 177.084 176.094 -0.167 0.000 1.043 37 V CA 0.193 62.291 62.300 -0.336 0.000 0.906 37 V CB 1.073 32.719 31.823 -0.296 0.000 0.995 37 V HN 1.020 nan 8.190 nan 0.000 0.467 38 T N 3.874 118.366 114.554 -0.103 0.000 2.788 38 T HA 0.284 4.636 4.350 0.005 0.000 0.287 38 T C -1.634 173.041 174.700 -0.042 0.000 1.007 38 T CA -1.495 60.570 62.100 -0.059 0.000 1.005 38 T CB 1.342 70.189 68.868 -0.035 0.000 1.012 38 T HN 0.376 nan 8.240 nan 0.000 0.530 39 P HA -0.104 nan 4.420 nan 0.000 0.213 39 P C 1.814 179.108 177.300 -0.011 0.000 1.170 39 P CA 1.952 65.042 63.100 -0.016 0.000 0.902 39 P CB -0.463 31.233 31.700 -0.007 0.000 0.789 40 A N -0.479 122.338 122.820 -0.005 0.000 1.884 40 A HA -0.340 3.982 4.320 0.005 0.000 0.219 40 A C 2.300 179.889 177.584 0.008 0.000 1.197 40 A CA 2.301 54.340 52.037 0.003 0.000 0.637 40 A CB -1.641 17.363 19.000 0.007 0.000 0.827 40 A HN 0.228 nan 8.150 nan 0.000 0.450 41 Q N -1.137 118.667 119.800 0.007 0.000 2.084 41 Q HA -0.076 4.267 4.340 0.005 0.000 0.202 41 Q C 2.261 178.270 176.000 0.015 0.000 0.978 41 Q CA 1.198 57.015 55.803 0.023 0.000 0.844 41 Q CB -0.446 28.303 28.738 0.019 0.000 0.898 41 Q HN 0.711 nan 8.270 nan 0.000 0.426 42 G N 0.453 109.247 108.800 -0.010 0.000 2.421 42 G HA2 -0.315 3.648 3.960 0.005 0.000 0.216 42 G HA3 -0.315 3.648 3.960 0.005 0.000 0.216 42 G C 1.572 176.463 174.900 -0.016 0.000 1.171 42 G CA 1.513 46.599 45.100 -0.023 0.000 0.775 42 G HN 0.503 nan 8.290 nan 0.000 0.543 43 T N -1.499 113.049 114.554 -0.011 0.000 2.867 43 T HA -0.095 4.258 4.350 0.005 0.000 0.268 43 T C 2.293 176.988 174.700 -0.007 0.000 1.057 43 T CA 2.202 64.298 62.100 -0.006 0.000 1.136 43 T CB -0.696 68.171 68.868 -0.002 0.000 0.874 43 T HN 0.153 nan 8.240 nan 0.000 0.466 44 T N 2.066 116.616 114.554 -0.007 0.000 2.777 44 T HA 0.049 4.402 4.350 0.005 0.000 0.266 44 T C 1.739 176.401 174.700 -0.063 0.000 1.040 44 T CA 1.147 63.236 62.100 -0.019 0.000 1.141 44 T CB -0.505 68.368 68.868 0.008 0.000 0.868 44 T HN 0.204 nan 8.240 nan 0.000 0.444 45 L N 1.740 122.923 121.223 -0.066 0.000 1.970 45 L HA 0.023 4.366 4.340 0.005 0.000 0.212 45 L C 2.695 179.526 176.870 -0.066 0.000 1.071 45 L CA 2.125 56.880 54.840 -0.141 0.000 0.751 45 L CB -1.447 40.585 42.059 -0.044 0.000 0.889 45 L HN 0.240 nan 8.230 nan 0.000 0.432 46 A N -0.492 122.361 122.820 0.055 0.000 1.869 46 A HA -0.229 4.094 4.320 0.005 0.000 0.218 46 A C 2.388 180.035 177.584 0.105 0.000 1.203 46 A CA 2.269 54.392 52.037 0.142 0.000 0.638 46 A CB -1.766 17.260 19.000 0.043 0.000 0.831 46 A HN 0.574 nan 8.150 nan 0.000 0.450 47 G N -0.718 108.094 108.800 0.019 0.000 2.505 47 G HA2 -0.098 3.865 3.960 0.005 0.000 0.220 47 G HA3 -0.098 3.865 3.960 0.005 0.000 0.220 47 G C 1.719 176.598 174.900 -0.034 0.000 1.145 47 G CA 1.806 46.903 45.100 -0.004 0.000 0.761 47 G HN 1.034 nan 8.290 nan 0.000 0.571 48 A N -0.135 122.615 122.820 -0.116 0.000 2.015 48 A HA 0.222 4.545 4.320 0.005 0.000 0.219 48 A C 2.092 179.544 177.584 -0.221 0.000 1.163 48 A CA 1.076 52.984 52.037 -0.215 0.000 0.646 48 A CB -0.433 18.352 19.000 -0.358 0.000 0.806 48 A HN 0.287 nan 8.150 nan 0.000 0.448 49 F N 0.907 120.792 119.950 -0.108 0.000 2.216 49 F HA -0.154 4.376 4.527 0.004 0.000 0.300 49 F C 2.271 178.028 175.800 -0.070 0.000 1.085 49 F CA 1.419 59.362 58.000 -0.095 0.000 1.326 49 F CB -0.253 38.693 39.000 -0.090 0.000 1.027 49 F HN 0.255 nan 8.300 nan 0.000 0.497 50 N N -0.284 118.475 118.700 0.099 0.000 2.124 50 N HA -0.098 4.645 4.740 0.005 0.000 0.188 50 N C 0.402 175.915 175.510 0.006 0.000 1.045 50 N CA 1.000 54.075 53.050 0.042 0.000 0.846 50 N CB -0.581 37.925 38.487 0.032 0.000 1.020 50 N HN 0.112 nan 8.380 nan 0.000 0.432 51 N N 0.038 118.728 118.700 -0.018 0.000 2.491 51 N HA 0.363 5.105 4.740 0.005 0.000 0.274 51 N C -1.158 174.314 175.510 -0.064 0.000 1.023 51 N CA -0.353 52.678 53.050 -0.032 0.000 0.902 51 N CB 1.454 39.928 38.487 -0.021 0.000 1.267 51 N HN 0.082 nan 8.380 nan 0.000 0.503 52 A N 2.768 125.539 122.820 -0.080 0.000 2.411 52 A HA 0.131 4.453 4.320 0.005 0.000 0.251 52 A C 1.110 178.650 177.584 -0.074 0.000 1.317 52 A CA -0.155 51.813 52.037 -0.116 0.000 0.904 52 A CB -0.189 18.728 19.000 -0.139 0.000 0.993 52 A HN 0.672 nan 8.150 nan 0.000 0.504 53 D N 1.205 121.576 120.400 -0.048 0.000 2.077 53 D HA -0.105 4.538 4.640 0.005 0.000 0.193 53 D C 2.356 178.645 176.300 -0.018 0.000 0.989 53 D CA 1.681 55.665 54.000 -0.026 0.000 0.831 53 D CB -0.354 40.435 40.800 -0.017 0.000 0.979 53 D HN 0.376 nan 8.370 nan 0.000 0.449 54 A N 1.006 123.815 122.820 -0.019 0.000 1.859 54 A HA -0.268 4.055 4.320 0.005 0.000 0.218 54 A C 2.326 179.915 177.584 0.008 0.000 1.242 54 A CA 2.090 54.125 52.037 -0.002 0.000 0.661 54 A CB -1.222 17.774 19.000 -0.007 0.000 0.842 54 A HN 0.232 nan 8.150 nan 0.000 0.455 55 I N -0.621 119.939 120.570 -0.017 0.000 2.185 55 I HA -0.253 3.920 4.170 0.005 0.000 0.246 55 I C 2.524 178.654 176.117 0.022 0.000 1.088 55 I CA 2.033 63.328 61.300 -0.009 0.000 1.347 55 I CB -0.528 37.380 38.000 -0.154 0.000 1.041 55 I HN 0.379 nan 8.210 nan 0.000 0.415 56 R N 0.453 120.947 120.500 -0.010 0.000 2.081 56 R HA -0.085 4.258 4.340 0.005 0.000 0.235 56 R C 2.123 178.446 176.300 0.040 0.000 1.131 56 R CA 1.796 57.901 56.100 0.008 0.000 0.960 56 R CB -0.517 29.774 30.300 -0.016 0.000 0.856 56 R HN 0.404 nan 8.270 nan 0.000 0.436 57 A N -1.680 121.163 122.820 0.038 0.000 1.997 57 A HA 0.214 4.537 4.320 0.005 0.000 0.212 57 A C 1.989 179.619 177.584 0.076 0.000 1.178 57 A CA 0.929 52.995 52.037 0.048 0.000 0.698 57 A CB -0.309 18.711 19.000 0.033 0.000 0.842 57 A HN 0.455 nan 8.150 nan 0.000 0.458 58 G N -1.489 107.369 108.800 0.097 0.000 3.020 58 G HA2 0.454 4.417 3.960 0.005 0.000 0.217 58 G HA3 0.454 4.417 3.960 0.005 0.000 0.217 58 G C 0.929 175.973 174.900 0.241 0.000 1.144 58 G CA 0.610 45.799 45.100 0.149 0.000 0.760 58 G HN 1.546 nan 8.290 nan 0.000 0.548 59 G N -0.222 108.692 108.800 0.189 0.000 2.741 59 G HA2 0.237 4.199 3.960 0.005 0.000 0.222 59 G HA3 0.237 4.199 3.960 0.005 0.000 0.222 59 G C -0.278 174.668 174.900 0.077 0.000 1.364 59 G CA -0.155 45.013 45.100 0.113 0.000 0.866 59 G HN 1.288 nan 8.290 nan 0.000 0.555 60 F N -2.112 117.586 119.950 -0.420 0.000 2.662 60 F HA 0.786 5.312 4.527 -0.002 0.000 0.312 60 F C -1.046 174.610 175.800 -0.241 0.000 1.113 60 F CA -2.015 55.831 58.000 -0.257 0.000 0.951 60 F CB 1.221 40.147 39.000 -0.124 0.000 1.344 60 F HN 0.385 nan 8.300 nan 0.000 0.462 61 D N 2.226 122.655 120.400 0.048 0.000 2.256 61 D HA 0.577 5.220 4.640 0.005 0.000 0.240 61 D C -1.056 175.333 176.300 0.148 0.000 1.062 61 D CA 0.001 54.044 54.000 0.072 0.000 0.832 61 D CB 1.910 42.775 40.800 0.109 0.000 1.135 61 D HN 0.323 nan 8.370 nan 0.000 0.484 62 L N 1.417 122.751 121.223 0.184 0.000 2.404 62 L HA 0.465 4.807 4.340 0.005 0.000 0.272 62 L C 0.202 177.187 176.870 0.191 0.000 0.980 62 L CA -1.068 53.892 54.840 0.200 0.000 0.836 62 L CB 0.819 43.037 42.059 0.266 0.000 1.238 62 L HN 0.620 nan 8.230 nan 0.000 0.408 63 A N 3.365 126.216 122.820 0.053 0.000 2.261 63 A HA 0.042 4.364 4.320 0.005 0.000 0.282 63 A C 1.535 179.166 177.584 0.079 0.000 1.403 63 A CA 1.607 53.662 52.037 0.030 0.000 0.753 63 A CB -1.711 17.304 19.000 0.024 0.000 1.125 63 A HN 2.051 nan 8.150 nan 0.000 0.358 64 G N -2.839 105.989 108.800 0.048 0.000 2.212 64 G HA2 -0.068 3.894 3.960 0.005 0.000 0.266 64 G HA3 -0.068 3.894 3.960 0.005 0.000 0.266 64 G C 0.371 175.267 174.900 -0.006 0.000 0.978 64 G CA 0.605 45.721 45.100 0.025 0.000 0.632 64 G HN 1.968 nan 8.290 nan 0.000 0.537 65 V N 0.440 120.344 119.914 -0.016 0.000 2.435 65 V HA 0.585 4.707 4.120 0.005 0.000 0.290 65 V C 0.118 176.059 176.094 -0.255 0.000 1.030 65 V CA -0.815 61.358 62.300 -0.212 0.000 0.881 65 V CB 1.662 33.237 31.823 -0.413 0.000 0.983 65 V HN 0.438 nan 8.190 nan 0.000 0.445 66 H N 4.203 123.060 119.070 -0.354 0.000 2.594 66 H HA 0.532 5.087 4.556 -0.001 0.000 0.304 66 H C -1.196 173.868 175.328 -0.439 0.000 1.068 66 H CA -0.196 55.688 56.048 -0.273 0.000 1.308 66 H CB 0.444 30.116 29.762 -0.150 0.000 1.409 66 H HN 0.593 nan 8.280 nan 0.000 0.460 67 Y N 3.380 123.324 120.300 -0.593 0.000 2.419 67 Y HA 0.323 4.873 4.550 0.000 0.000 0.328 67 Y C -0.072 175.533 175.900 -0.491 0.000 1.162 67 Y CA -0.907 56.861 58.100 -0.553 0.000 1.174 67 Y CB 1.484 39.417 38.460 -0.878 0.000 1.228 67 Y HN 0.478 nan 8.280 nan 0.000 0.473 68 V N -1.148 118.750 119.914 -0.028 0.000 2.532 68 V HA 0.534 4.656 4.120 0.005 0.000 0.295 68 V C -0.158 176.028 176.094 0.153 0.000 1.041 68 V CA -0.816 61.524 62.300 0.067 0.000 0.926 68 V CB 1.213 33.093 31.823 0.095 0.000 0.992 68 V HN 0.792 nan 8.190 nan 0.000 0.457 69 T N 5.900 120.593 114.554 0.233 0.000 2.769 69 T HA 0.337 4.690 4.350 0.005 0.000 0.293 69 T C 1.013 175.812 174.700 0.164 0.000 0.931 69 T CA 0.098 62.362 62.100 0.273 0.000 1.139 69 T CB 0.823 69.800 68.868 0.183 0.000 0.881 69 T HN 0.671 nan 8.240 nan 0.000 0.532 70 L N 2.243 123.577 121.223 0.185 0.000 2.145 70 L HA 0.251 4.594 4.340 0.005 0.000 0.201 70 L C 1.340 178.257 176.870 0.078 0.000 1.075 70 L CA 0.757 55.684 54.840 0.145 0.000 0.773 70 L CB 0.196 42.380 42.059 0.207 0.000 0.936 70 L HN 0.493 nan 8.230 nan 0.000 0.451 71 R N -0.060 120.463 120.500 0.039 0.000 2.564 71 R HA 0.649 4.992 4.340 0.005 0.000 0.284 71 R C -1.834 174.376 176.300 -0.149 0.000 1.031 71 R CA -0.350 55.691 56.100 -0.098 0.000 0.904 71 R CB 1.926 32.078 30.300 -0.246 0.000 1.199 71 R HN -0.057 nan 8.270 nan 0.000 0.443 72 A N 3.617 126.347 122.820 -0.149 0.000 2.442 72 A HA 0.512 4.835 4.320 0.005 0.000 0.284 72 A C -1.664 175.845 177.584 -0.125 0.000 1.058 72 A CA -0.602 51.326 52.037 -0.182 0.000 0.738 72 A CB 1.204 20.076 19.000 -0.213 0.000 1.242 72 A HN 0.943 nan 8.150 nan 0.000 0.421 73 D N 0.186 120.528 120.400 -0.096 0.000 2.958 73 D HA 0.415 5.058 4.640 0.005 0.000 0.306 73 D C -0.233 176.117 176.300 0.083 0.000 1.226 73 D CA -0.366 53.621 54.000 -0.022 0.000 1.032 73 D CB 0.369 41.149 40.800 -0.033 0.000 1.400 73 D HN 0.077 nan 8.370 nan 0.000 0.587 74 D N -1.264 119.192 120.400 0.094 0.000 2.323 74 D HA -0.016 4.627 4.640 0.005 0.000 0.209 74 D C 1.348 177.725 176.300 0.128 0.000 0.973 74 D CA 0.536 54.615 54.000 0.132 0.000 0.874 74 D CB 0.564 41.390 40.800 0.044 0.000 0.930 74 D HN 0.316 nan 8.370 nan 0.000 0.521 75 R N -0.184 120.384 120.500 0.113 0.000 2.225 75 R HA 0.130 4.473 4.340 0.005 0.000 0.194 75 R C -0.186 176.224 176.300 0.183 0.000 0.949 75 R CA 0.282 56.400 56.100 0.031 0.000 1.088 75 R CB 0.847 31.142 30.300 -0.008 0.000 1.106 75 R HN -0.162 nan 8.270 nan 0.000 0.566 76 S N 0.606 116.446 115.700 0.233 0.000 2.594 76 S HA 0.517 4.990 4.470 0.005 0.000 0.296 76 S C -0.866 173.742 174.600 0.012 0.000 1.124 76 S CA -0.547 57.765 58.200 0.187 0.000 1.011 76 S CB 2.053 65.180 63.200 -0.122 0.000 1.016 76 S HN 0.163 nan 8.310 nan 0.000 0.485 77 I N 4.021 124.620 120.570 0.048 0.000 2.410 77 I HA 0.397 4.569 4.170 0.005 0.000 0.286 77 I C -1.363 174.885 176.117 0.218 0.000 1.009 77 I CA -0.633 60.567 61.300 -0.166 0.000 1.111 77 I CB 1.042 38.660 38.000 -0.637 0.000 1.262 77 I HN 0.490 nan 8.210 nan 0.000 0.443 78 Y N 3.966 124.278 120.300 0.020 0.000 2.377 78 Y HA 0.699 5.251 4.550 0.003 0.000 0.339 78 Y C 0.617 176.656 175.900 0.231 0.000 1.011 78 Y CA -1.731 56.441 58.100 0.120 0.000 1.093 78 Y CB 2.019 40.540 38.460 0.101 0.000 1.201 78 Y HN 0.515 nan 8.280 nan 0.000 0.455 79 G N 2.532 111.558 108.800 0.377 0.000 2.448 79 G HA2 0.624 4.587 3.960 0.005 0.000 0.324 79 G HA3 0.624 4.587 3.960 0.005 0.000 0.324 79 G C -1.472 173.500 174.900 0.120 0.000 1.203 79 G CA -0.879 44.322 45.100 0.168 0.000 0.954 79 G HN 0.429 nan 8.290 nan 0.000 0.480 80 K N 0.896 121.414 120.400 0.196 0.000 2.468 80 K HA 0.471 4.794 4.320 0.005 0.000 0.252 80 K C -1.438 175.243 176.600 0.136 0.000 0.932 80 K CA -0.839 55.557 56.287 0.181 0.000 0.794 80 K CB 1.905 34.493 32.500 0.147 0.000 1.241 80 K HN 0.357 nan 8.250 nan 0.000 0.428 81 K N 3.178 123.608 120.400 0.050 0.000 2.664 81 K HA 0.243 4.566 4.320 0.005 0.000 0.234 81 K C 0.125 176.679 176.600 -0.076 0.000 0.980 81 K CA 0.490 56.704 56.287 -0.123 0.000 0.996 81 K CB 0.805 33.052 32.500 -0.422 0.000 1.190 81 K HN 0.935 nan 8.250 nan 0.000 0.479 82 G N 2.500 111.281 108.800 -0.033 0.000 2.629 82 G HA2 -0.341 3.621 3.960 0.005 0.000 0.313 82 G HA3 -0.341 3.621 3.960 0.005 0.000 0.313 82 G C 0.617 175.527 174.900 0.016 0.000 1.217 82 G CA 0.587 45.679 45.100 -0.012 0.000 0.994 82 G HN 0.478 nan 8.290 nan 0.000 0.549 83 S N 0.880 116.588 115.700 0.014 0.000 2.593 83 S HA 0.478 4.951 4.470 0.005 0.000 0.217 83 S C 0.901 175.535 174.600 0.057 0.000 0.966 83 S CA 0.931 59.164 58.200 0.055 0.000 0.914 83 S CB -0.059 63.168 63.200 0.046 0.000 0.776 83 S HN 0.661 nan 8.310 nan 0.000 0.523 84 S N 0.003 115.672 115.700 -0.052 0.000 2.718 84 S HA 0.889 5.362 4.470 0.005 0.000 0.300 84 S C 0.327 174.686 174.600 -0.403 0.000 1.117 84 S CA -0.501 57.545 58.200 -0.256 0.000 1.002 84 S CB 1.832 64.921 63.200 -0.184 0.000 1.092 84 S HN 0.502 nan 8.310 nan 0.000 0.542 85 G N -0.687 107.551 108.800 -0.937 0.000 2.430 85 G HA2 0.528 4.491 3.960 0.005 0.000 0.300 85 G HA3 0.528 4.491 3.960 0.005 0.000 0.300 85 G C -2.152 172.302 174.900 -0.742 0.000 1.330 85 G CA -0.323 44.410 45.100 -0.613 0.000 0.813 85 G HN 0.796 nan 8.290 nan 0.000 0.487 86 V N -0.208 119.460 119.914 -0.410 0.000 2.932 86 V HA 0.715 4.838 4.120 0.005 0.000 0.307 86 V C -1.289 174.782 176.094 -0.040 0.000 1.147 86 V CA -0.806 61.332 62.300 -0.270 0.000 0.951 86 V CB 1.862 33.336 31.823 -0.582 0.000 1.031 86 V HN 0.712 nan 8.190 nan 0.000 0.426 87 I N 5.428 125.990 120.570 -0.014 0.000 2.382 87 I HA 0.496 4.669 4.170 0.005 0.000 0.286 87 I C -0.094 176.084 176.117 0.103 0.000 1.002 87 I CA -0.318 60.942 61.300 -0.066 0.000 1.135 87 I CB 2.133 39.976 38.000 -0.262 0.000 1.288 87 I HN 0.749 nan 8.210 nan 0.000 0.448 88 T N 3.282 117.983 114.554 0.246 0.000 2.807 88 T HA 0.746 5.099 4.350 0.005 0.000 0.279 88 T C -0.599 174.324 174.700 0.371 0.000 0.993 88 T CA -0.741 61.520 62.100 0.269 0.000 0.970 88 T CB 1.785 70.800 68.868 0.244 0.000 0.950 88 T HN 0.173 nan 8.240 nan 0.000 0.441 89 V N 3.633 123.684 119.914 0.227 0.000 2.482 89 V HA 0.477 4.600 4.120 0.005 0.000 0.295 89 V C 0.066 176.076 176.094 -0.140 0.000 1.026 89 V CA -1.029 61.335 62.300 0.106 0.000 0.856 89 V CB 1.680 33.561 31.823 0.097 0.000 1.001 89 V HN 1.029 nan 8.190 nan 0.000 0.424 90 K N 3.556 123.654 120.400 -0.504 0.000 2.258 90 K HA 0.490 4.813 4.320 0.005 0.000 0.284 90 K C 0.429 176.813 176.600 -0.360 0.000 1.051 90 K CA -0.149 55.693 56.287 -0.742 0.000 0.923 90 K CB 1.298 32.919 32.500 -1.466 0.000 1.046 90 K HN 0.895 nan 8.250 nan 0.000 0.474 91 T N -0.148 114.255 114.554 -0.250 0.000 2.920 91 T HA 0.077 4.430 4.350 0.005 0.000 0.292 91 T C 1.517 176.155 174.700 -0.105 0.000 1.093 91 T CA 0.152 62.182 62.100 -0.117 0.000 0.944 91 T CB 0.706 69.558 68.868 -0.026 0.000 1.605 91 T HN 0.594 nan 8.240 nan 0.000 0.590 92 S N 0.338 116.021 115.700 -0.029 0.000 2.368 92 S HA -0.029 4.443 4.470 0.005 0.000 0.224 92 S C 1.558 176.161 174.600 0.005 0.000 1.029 92 S CA 0.788 58.982 58.200 -0.011 0.000 0.988 92 S CB -0.566 62.644 63.200 0.016 0.000 0.838 92 S HN 0.727 nan 8.310 nan 0.000 0.462 93 K N 0.393 120.827 120.400 0.058 0.000 2.438 93 K HA 0.597 4.920 4.320 0.005 0.000 0.206 93 K C 0.001 176.573 176.600 -0.047 0.000 1.081 93 K CA 0.313 56.657 56.287 0.096 0.000 1.053 93 K CB 1.487 34.161 32.500 0.291 0.000 0.908 93 K HN 0.452 nan 8.250 nan 0.000 0.556 94 A N 0.827 123.526 122.820 -0.202 0.000 2.583 94 A HA 0.755 5.078 4.320 0.005 0.000 0.289 94 A C -1.589 175.763 177.584 -0.387 0.000 1.151 94 A CA -0.740 50.985 52.037 -0.520 0.000 0.695 94 A CB 1.142 19.802 19.000 -0.568 0.000 1.290 94 A HN 0.102 nan 8.150 nan 0.000 0.419 95 I N 0.681 120.991 120.570 -0.433 0.000 2.466 95 I HA 0.368 4.541 4.170 0.005 0.000 0.289 95 I C -0.934 175.084 176.117 -0.164 0.000 1.026 95 I CA -0.291 60.851 61.300 -0.264 0.000 1.078 95 I CB 1.803 39.707 38.000 -0.160 0.000 1.249 95 I HN 0.447 nan 8.210 nan 0.000 0.429 96 L N 6.470 127.650 121.223 -0.072 0.000 2.292 96 L HA 0.592 4.935 4.340 0.005 0.000 0.284 96 L C -0.633 176.278 176.870 0.068 0.000 1.065 96 L CA -0.902 53.941 54.840 0.005 0.000 0.806 96 L CB 1.468 43.542 42.059 0.024 0.000 1.175 96 L HN 0.290 nan 8.230 nan 0.000 0.431 97 V N 1.805 121.776 119.914 0.096 0.000 2.407 97 V HA 0.572 4.695 4.120 0.005 0.000 0.291 97 V C 0.353 176.504 176.094 0.095 0.000 1.018 97 V CA -0.486 61.896 62.300 0.137 0.000 0.842 97 V CB 1.596 33.556 31.823 0.229 0.000 0.996 97 V HN 0.898 nan 8.190 nan 0.000 0.426 98 G N 3.722 112.548 108.800 0.043 0.000 2.744 98 G HA2 0.558 4.520 3.960 0.005 0.000 0.309 98 G HA3 0.558 4.520 3.960 0.005 0.000 0.309 98 G C -0.759 174.123 174.900 -0.030 0.000 1.328 98 G CA -0.384 44.711 45.100 -0.008 0.000 1.034 98 G HN 0.507 nan 8.290 nan 0.000 0.518 99 V N 3.137 122.958 119.914 -0.156 0.000 2.583 99 V HA 0.483 4.606 4.120 0.005 0.000 0.287 99 V C -0.054 175.996 176.094 -0.073 0.000 1.051 99 V CA -0.286 61.900 62.300 -0.189 0.000 1.010 99 V CB 0.269 31.875 31.823 -0.362 0.000 0.988 99 V HN 0.691 nan 8.190 nan 0.000 0.478 100 Y N 3.136 123.380 120.300 -0.092 0.000 2.570 100 Y HA 0.820 5.374 4.550 0.007 0.000 0.345 100 Y C -0.321 175.562 175.900 -0.028 0.000 1.014 100 Y CA -1.790 56.269 58.100 -0.068 0.000 1.063 100 Y CB 1.120 39.539 38.460 -0.069 0.000 1.272 100 Y HN 0.637 nan 8.280 nan 0.000 0.477 101 N N -0.372 118.381 118.700 0.089 0.000 2.592 101 N HA 0.247 4.990 4.740 0.005 0.000 0.292 101 N C -0.092 175.492 175.510 0.124 0.000 1.260 101 N CA -0.796 52.271 53.050 0.027 0.000 0.910 101 N CB 0.667 39.156 38.487 0.003 0.000 1.257 101 N HN 0.690 nan 8.380 nan 0.000 0.569 102 E N -0.637 119.601 120.200 0.063 0.000 2.463 102 E HA -0.085 4.268 4.350 0.005 0.000 0.201 102 E C 0.346 176.984 176.600 0.065 0.000 1.045 102 E CA 1.094 57.537 56.400 0.072 0.000 0.872 102 E CB -0.171 29.549 29.700 0.033 0.000 0.797 102 E HN 0.515 nan 8.360 nan 0.000 0.538 103 K N -0.278 120.157 120.400 0.058 0.000 2.404 103 K HA 0.272 4.595 4.320 0.005 0.000 0.194 103 K C -0.199 176.423 176.600 0.038 0.000 1.023 103 K CA 0.065 56.374 56.287 0.038 0.000 1.094 103 K CB 0.493 33.007 32.500 0.024 0.000 0.841 103 K HN 0.075 nan 8.250 nan 0.000 0.523 104 I N 1.174 121.785 120.570 0.068 0.000 2.530 104 I HA 0.157 4.330 4.170 0.005 0.000 0.297 104 I C -0.269 175.836 176.117 -0.019 0.000 1.011 104 I CA -1.071 60.247 61.300 0.030 0.000 1.107 104 I CB 1.860 39.892 38.000 0.053 0.000 1.285 104 I HN -0.085 nan 8.210 nan 0.000 0.436 105 Q N 6.106 125.860 119.800 -0.076 0.000 2.286 105 Q HA 0.141 4.484 4.340 0.005 0.000 0.267 105 Q C -1.829 174.008 176.000 -0.271 0.000 1.028 105 Q CA -1.472 54.261 55.803 -0.116 0.000 0.901 105 Q CB 1.028 29.714 28.738 -0.087 0.000 1.183 105 Q HN 0.337 nan 8.270 nan 0.000 0.392 106 P HA -0.154 nan 4.420 nan 0.000 0.215 106 P C 1.262 178.304 177.300 -0.431 0.000 1.153 106 P CA 1.411 64.126 63.100 -0.642 0.000 0.853 106 P CB 0.201 31.692 31.700 -0.348 0.000 0.788 107 G N -0.827 107.836 108.800 -0.228 0.000 2.440 107 G HA2 -0.261 3.702 3.960 0.005 0.000 0.218 107 G HA3 -0.261 3.702 3.960 0.005 0.000 0.218 107 G C 1.446 176.258 174.900 -0.146 0.000 1.154 107 G CA 1.631 46.649 45.100 -0.138 0.000 0.767 107 G HN 0.202 nan 8.290 nan 0.000 0.552 108 T N 1.489 115.946 114.554 -0.162 0.000 2.812 108 T HA 0.124 4.476 4.350 0.005 0.000 0.264 108 T C 2.829 177.434 174.700 -0.160 0.000 1.042 108 T CA 1.314 63.335 62.100 -0.132 0.000 1.140 108 T CB -0.334 68.473 68.868 -0.102 0.000 0.870 108 T HN 0.372 nan 8.240 nan 0.000 0.445 109 A N 1.621 124.288 122.820 -0.256 0.000 1.908 109 A HA 0.115 4.438 4.320 0.005 0.000 0.218 109 A C 2.637 180.097 177.584 -0.206 0.000 1.181 109 A CA 1.896 53.787 52.037 -0.244 0.000 0.627 109 A CB -1.138 17.597 19.000 -0.441 0.000 0.818 109 A HN 0.504 nan 8.150 nan 0.000 0.445 110 A N 0.111 122.769 122.820 -0.269 0.000 1.877 110 A HA -0.216 4.107 4.320 0.005 0.000 0.216 110 A C 2.003 179.543 177.584 -0.074 0.000 1.186 110 A CA 2.133 54.033 52.037 -0.228 0.000 0.620 110 A CB -0.765 18.084 19.000 -0.252 0.000 0.822 110 A HN 0.584 nan 8.150 nan 0.000 0.443 111 N N -0.155 118.507 118.700 -0.063 0.000 2.120 111 N HA -0.126 4.617 4.740 0.005 0.000 0.188 111 N C 1.466 176.963 175.510 -0.021 0.000 1.024 111 N CA 1.731 54.768 53.050 -0.022 0.000 0.852 111 N CB -0.291 38.182 38.487 -0.023 0.000 1.003 111 N HN 0.168 nan 8.380 nan 0.000 0.424 112 V N -0.360 119.529 119.914 -0.041 0.000 2.307 112 V HA -0.158 3.965 4.120 0.005 0.000 0.245 112 V C 2.240 178.327 176.094 -0.011 0.000 1.045 112 V CA 1.333 63.616 62.300 -0.028 0.000 1.024 112 V CB -0.416 31.385 31.823 -0.037 0.000 0.651 112 V HN 0.163 nan 8.190 nan 0.000 0.449 113 V N -0.407 119.500 119.914 -0.012 0.000 2.307 113 V HA -0.184 3.939 4.120 0.005 0.000 0.245 113 V C 2.565 178.682 176.094 0.038 0.000 1.045 113 V CA 1.703 64.011 62.300 0.014 0.000 1.024 113 V CB -0.726 31.104 31.823 0.013 0.000 0.651 113 V HN 0.507 nan 8.190 nan 0.000 0.449 114 E N 0.323 120.553 120.200 0.050 0.000 2.085 114 E HA -0.235 4.118 4.350 0.005 0.000 0.194 114 E C 2.246 178.879 176.600 0.056 0.000 0.994 114 E CA 1.224 57.666 56.400 0.071 0.000 0.801 114 E CB -0.244 29.511 29.700 0.092 0.000 0.743 114 E HN 0.391 nan 8.360 nan 0.000 0.453 115 K N 0.795 121.220 120.400 0.042 0.000 2.103 115 K HA 0.036 4.359 4.320 0.005 0.000 0.204 115 K C 2.089 178.728 176.600 0.064 0.000 1.052 115 K CA 0.253 56.568 56.287 0.047 0.000 0.945 115 K CB -0.538 31.977 32.500 0.025 0.000 0.722 115 K HN 0.111 nan 8.250 nan 0.000 0.443 116 L N -0.072 121.177 121.223 0.043 0.000 2.156 116 L HA -0.096 4.247 4.340 0.005 0.000 0.208 116 L C 1.918 178.846 176.870 0.097 0.000 1.095 116 L CA 1.207 56.076 54.840 0.048 0.000 0.770 116 L CB -0.371 41.696 42.059 0.014 0.000 0.914 116 L HN 0.138 nan 8.230 nan 0.000 0.439 117 A N -0.158 122.705 122.820 0.071 0.000 1.855 117 A HA -0.241 4.082 4.320 0.005 0.000 0.215 117 A C 1.827 179.458 177.584 0.079 0.000 1.191 117 A CA 1.838 53.912 52.037 0.061 0.000 0.613 117 A CB -0.583 18.440 19.000 0.038 0.000 0.829 117 A HN 0.380 nan 8.150 nan 0.000 0.442 118 D N -1.495 118.953 120.400 0.081 0.000 2.116 118 D HA -0.202 4.441 4.640 0.005 0.000 0.193 118 D C 1.698 178.061 176.300 0.106 0.000 0.998 118 D CA 1.886 55.931 54.000 0.076 0.000 0.836 118 D CB -0.510 40.333 40.800 0.072 0.000 0.951 118 D HN 0.622 nan 8.370 nan 0.000 0.449 119 Y N 1.046 121.354 120.300 0.013 0.000 2.242 119 Y HA -0.084 4.468 4.550 0.004 0.000 0.291 119 Y C 2.110 178.031 175.900 0.034 0.000 1.137 119 Y CA 1.137 59.248 58.100 0.019 0.000 1.181 119 Y CB -0.333 38.139 38.460 0.021 0.000 0.989 119 Y HN -0.067 nan 8.280 nan 0.000 0.527 120 L N -0.573 120.763 121.223 0.188 0.000 2.109 120 L HA -0.175 4.168 4.340 0.005 0.000 0.207 120 L C 2.444 179.385 176.870 0.119 0.000 1.086 120 L CA 1.002 55.955 54.840 0.188 0.000 0.760 120 L CB -0.475 41.705 42.059 0.201 0.000 0.910 120 L HN 0.257 nan 8.230 nan 0.000 0.437 121 I N 0.144 120.748 120.570 0.056 0.000 2.099 121 I HA -0.258 3.915 4.170 0.005 0.000 0.239 121 I C 2.576 178.645 176.117 -0.080 0.000 1.066 121 I CA 1.668 62.969 61.300 0.002 0.000 1.324 121 I CB -0.872 37.129 38.000 0.001 0.000 1.037 121 I HN 0.307 nan 8.210 nan 0.000 0.401 122 G N -0.026 108.714 108.800 -0.100 0.000 2.532 122 G HA2 -0.246 3.717 3.960 0.005 0.000 0.222 122 G HA3 -0.246 3.717 3.960 0.005 0.000 0.222 122 G C 1.464 176.226 174.900 -0.230 0.000 1.102 122 G CA 0.561 45.570 45.100 -0.151 0.000 0.742 122 G HN 0.434 nan 8.290 nan 0.000 0.577 123 Q N -0.782 118.846 119.800 -0.287 0.000 2.408 123 Q HA 0.197 4.540 4.340 0.005 0.000 0.205 123 Q C 1.727 177.358 176.000 -0.616 0.000 0.919 123 Q CA 0.742 56.300 55.803 -0.407 0.000 0.932 123 Q CB 0.813 29.337 28.738 -0.356 0.000 1.058 123 Q HN 0.587 nan 8.270 nan 0.000 0.517 124 G N 0.515 109.035 108.800 -0.465 0.000 2.154 124 G HA2 -0.192 3.771 3.960 0.005 0.000 0.186 124 G HA3 -0.192 3.771 3.960 0.005 0.000 0.186 124 G C -0.212 174.445 174.900 -0.406 0.000 1.000 124 G CA -0.352 44.484 45.100 -0.441 0.000 0.664 124 G HN 0.160 nan 8.290 nan 0.000 0.513 125 F N 0.000 120.004 119.950 0.090 0.000 2.286 125 F HA 0.000 4.530 4.527 0.006 0.000 0.279 125 F CA 0.000 58.104 58.000 0.173 0.000 1.383 125 F CB 0.000 39.177 39.000 0.295 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574