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 2g5l_1_A DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKVK P 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.526 177.584 -0.096 0.000 1.274 15 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 15 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 16 G N 0.806 109.553 108.800 -0.088 0.000 2.509 16 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 16 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 16 G C 1.157 175.923 174.900 -0.222 0.000 1.124 16 G CA 1.442 46.519 45.100 -0.038 0.000 0.776 16 G HN 0.696 nan 8.290 nan 0.000 0.547 17 I N 0.758 121.003 120.570 -0.542 0.000 2.353 17 I HA -0.055 4.114 4.170 -0.000 0.000 0.248 17 I C 1.131 177.232 176.117 -0.026 0.000 1.119 17 I CA 0.409 61.456 61.300 -0.421 0.000 1.417 17 I CB -0.372 37.212 38.000 -0.694 0.000 1.078 17 I HN -0.070 nan 8.210 nan 0.000 0.421 18 T N 1.888 116.364 114.554 -0.131 0.000 2.867 18 T HA 0.417 4.766 4.350 -0.000 0.000 0.297 18 T C 0.294 174.947 174.700 -0.080 0.000 0.989 18 T CA 0.734 62.778 62.100 -0.095 0.000 1.159 18 T CB 0.532 69.335 68.868 -0.109 0.000 0.928 18 T HN 0.672 nan 8.240 nan 0.000 0.538 19 G N 2.792 111.535 108.800 -0.095 0.000 2.320 19 G HA2 0.205 4.165 3.960 -0.000 0.000 0.274 19 G HA3 0.205 4.165 3.960 -0.000 0.000 0.274 19 G C -0.845 173.901 174.900 -0.256 0.000 1.324 19 G CA -0.985 43.996 45.100 -0.199 0.000 0.957 19 G HN 0.655 nan 8.290 nan 0.000 0.481 20 T N 0.613 114.934 114.554 -0.389 0.000 2.799 20 T HA 0.584 4.933 4.350 -0.000 0.000 0.286 20 T C -1.021 173.278 174.700 -0.668 0.000 0.973 20 T CA 0.329 62.171 62.100 -0.430 0.000 1.035 20 T CB 0.873 69.510 68.868 -0.385 0.000 0.932 20 T HN 0.450 nan 8.240 nan 0.000 0.469 21 W N 1.894 122.961 121.300 -0.388 0.000 2.736 21 W HA 0.582 5.242 4.660 -0.000 0.000 0.335 21 W C -1.262 175.160 176.519 -0.162 0.000 1.059 21 W CA -0.967 56.274 57.345 -0.174 0.000 1.226 21 W CB 1.359 30.749 29.460 -0.116 0.000 1.416 21 W HN 0.581 nan 8.180 nan 0.000 0.505 22 Y N 3.011 123.673 120.300 0.605 0.000 2.327 22 Y HA 0.195 4.744 4.550 -0.000 0.000 0.325 22 Y C 0.546 176.688 175.900 0.403 0.000 0.999 22 Y CA -1.489 56.885 58.100 0.457 0.000 1.195 22 Y CB 0.575 39.171 38.460 0.227 0.000 1.132 22 Y HN 0.419 nan 8.280 nan 0.000 0.455 23 N N 0.939 119.909 118.700 0.450 0.000 2.255 23 N HA -0.028 4.712 4.740 -0.000 0.000 0.253 23 N C 0.515 176.077 175.510 0.086 0.000 1.313 23 N CA -0.098 52.908 53.050 -0.073 0.000 0.912 23 N CB 0.618 38.867 38.487 -0.396 0.000 1.145 23 N HN 0.472 nan 8.380 nan 0.000 0.511 24 Q N -0.822 118.977 119.800 -0.001 0.000 2.444 24 Q HA 0.206 4.546 4.340 -0.000 0.000 0.206 24 Q C 0.534 176.565 176.000 0.052 0.000 0.948 24 Q CA 0.433 56.264 55.803 0.047 0.000 0.946 24 Q CB -0.236 28.524 28.738 0.037 0.000 1.027 24 Q HN 0.598 nan 8.270 nan 0.000 0.513 25 L N -1.406 119.855 121.223 0.064 0.000 2.906 25 L HA 0.301 4.641 4.340 -0.000 0.000 0.255 25 L C 0.742 177.663 176.870 0.085 0.000 1.166 25 L CA 0.265 55.142 54.840 0.062 0.000 0.977 25 L CB 0.577 42.661 42.059 0.041 0.000 1.313 25 L HN 0.283 nan 8.230 nan 0.000 0.549 26 G N -0.211 108.663 108.800 0.124 0.000 2.163 26 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.213 26 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.213 26 G C 0.089 175.103 174.900 0.190 0.000 0.991 26 G CA 0.010 45.188 45.100 0.130 0.000 0.653 26 G HN 0.263 nan 8.290 nan 0.000 0.518 27 S N 0.799 116.659 115.700 0.266 0.000 2.480 27 S HA 0.697 5.167 4.470 -0.000 0.000 0.286 27 S C 0.032 174.816 174.600 0.307 0.000 1.180 27 S CA -0.194 58.213 58.200 0.345 0.000 1.075 27 S CB 1.927 65.419 63.200 0.486 0.000 0.996 27 S HN 0.376 nan 8.310 nan 0.000 0.487 28 T N 3.610 118.095 114.554 -0.115 0.000 2.779 28 T HA 0.594 4.943 4.350 -0.000 0.000 0.280 28 T C -0.949 173.381 174.700 -0.617 0.000 0.987 28 T CA -0.268 61.675 62.100 -0.262 0.000 0.966 28 T CB 0.151 68.865 68.868 -0.256 0.000 0.933 28 T HN 0.406 nan 8.240 nan 0.000 0.442 29 F N 2.418 122.256 119.950 -0.187 0.000 2.518 29 F HA 0.572 5.099 4.527 -0.000 0.000 0.323 29 F C -0.032 175.598 175.800 -0.282 0.000 1.129 29 F CA -1.107 56.748 58.000 -0.242 0.000 0.920 29 F CB 1.395 40.166 39.000 -0.382 0.000 1.160 29 F HN 0.346 nan 8.300 nan 0.000 0.440 30 I N 4.635 125.125 120.570 -0.133 0.000 2.359 30 I HA 0.397 4.567 4.170 -0.000 0.000 0.284 30 I C -0.915 175.111 176.117 -0.152 0.000 1.018 30 I CA -0.801 60.412 61.300 -0.144 0.000 1.173 30 I CB 1.197 39.108 38.000 -0.147 0.000 1.326 30 I HN 0.213 nan 8.210 nan 0.000 0.462 31 V N 4.953 124.775 119.914 -0.153 0.000 2.435 31 V HA 0.419 4.538 4.120 -0.000 0.000 0.290 31 V C 0.234 176.229 176.094 -0.164 0.000 1.030 31 V CA -0.346 61.812 62.300 -0.236 0.000 0.881 31 V CB 1.854 33.457 31.823 -0.366 0.000 0.983 31 V HN 0.668 nan 8.190 nan 0.000 0.445 32 T N 4.095 118.552 114.554 -0.162 0.000 2.779 32 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 32 T C -0.025 174.594 174.700 -0.134 0.000 0.987 32 T CA -0.258 61.767 62.100 -0.125 0.000 0.966 32 T CB 1.452 70.269 68.868 -0.085 0.000 0.933 32 T HN 0.897 nan 8.240 nan 0.000 0.442 33 A N 2.907 125.627 122.820 -0.167 0.000 2.249 33 A HA 0.751 5.071 4.320 -0.000 0.000 0.314 33 A C 0.741 178.330 177.584 0.009 0.000 1.290 33 A CA -0.641 51.283 52.037 -0.188 0.000 0.893 33 A CB 0.314 18.974 19.000 -0.566 0.000 1.165 33 A HN 0.921 nan 8.150 nan 0.000 0.530 34 G N 0.379 109.266 108.800 0.146 0.000 2.537 34 G HA2 0.486 4.446 3.960 -0.000 0.000 0.273 34 G HA3 0.486 4.446 3.960 -0.000 0.000 0.273 34 G C 1.076 176.085 174.900 0.182 0.000 1.189 34 G CA 0.094 45.268 45.100 0.123 0.000 0.881 34 G HN 1.282 nan 8.290 nan 0.000 0.535 35 A N 0.401 123.278 122.820 0.095 0.000 1.948 35 A HA -0.095 4.224 4.320 -0.000 0.000 0.220 35 A C 1.763 179.367 177.584 0.033 0.000 1.177 35 A CA 2.243 54.326 52.037 0.077 0.000 0.636 35 A CB -0.145 18.877 19.000 0.038 0.000 0.815 35 A HN 0.676 nan 8.150 nan 0.000 0.449 36 D N -3.349 117.044 120.400 -0.012 0.000 2.462 36 D HA 0.345 4.985 4.640 -0.000 0.000 0.221 36 D C 0.852 177.035 176.300 -0.194 0.000 1.173 36 D CA 0.868 54.815 54.000 -0.089 0.000 0.831 36 D CB -0.054 40.714 40.800 -0.053 0.000 1.001 36 D HN 0.695 nan 8.370 nan 0.000 0.499 37 G N -0.484 108.153 108.800 -0.271 0.000 2.273 37 G HA2 0.072 4.032 3.960 -0.000 0.000 0.162 37 G HA3 0.072 4.032 3.960 -0.000 0.000 0.162 37 G C 0.347 175.205 174.900 -0.070 0.000 1.006 37 G CA -0.077 44.722 45.100 -0.502 0.000 0.704 37 G HN 0.644 nan 8.290 nan 0.000 0.487 38 A N 0.765 123.643 122.820 0.097 0.000 2.401 38 A HA 0.756 5.076 4.320 -0.000 0.000 0.259 38 A C 0.166 177.873 177.584 0.206 0.000 1.103 38 A CA 0.134 52.249 52.037 0.130 0.000 0.789 38 A CB 0.368 19.409 19.000 0.068 0.000 1.035 38 A HN 0.718 nan 8.150 nan 0.000 0.491 39 L N 2.764 124.072 121.223 0.141 0.000 2.313 39 L HA 0.611 4.951 4.340 -0.000 0.000 0.283 39 L C 0.209 177.070 176.870 -0.015 0.000 1.013 39 L CA -0.407 54.453 54.840 0.033 0.000 0.816 39 L CB 2.045 44.117 42.059 0.023 0.000 1.236 39 L HN 0.912 nan 8.230 nan 0.000 0.419 40 T N -0.608 113.903 114.554 -0.072 0.000 2.896 40 T HA 0.948 5.298 4.350 -0.000 0.000 0.297 40 T C -0.151 174.479 174.700 -0.118 0.000 1.108 40 T CA -0.285 61.774 62.100 -0.069 0.000 1.004 40 T CB 2.675 71.520 68.868 -0.037 0.000 1.159 40 T HN 0.908 nan 8.240 nan 0.000 0.499 41 G N 0.677 109.414 108.800 -0.104 0.000 2.455 41 G HA2 0.536 4.496 3.960 -0.000 0.000 0.223 41 G HA3 0.536 4.496 3.960 -0.000 0.000 0.223 41 G C -0.891 173.964 174.900 -0.074 0.000 1.226 41 G CA -0.017 45.016 45.100 -0.111 0.000 0.948 41 G HN 1.739 nan 8.290 nan 0.000 0.478 42 T N -2.637 111.876 114.554 -0.068 0.000 2.894 42 T HA 0.599 4.948 4.350 -0.000 0.000 0.309 42 T C -1.244 173.464 174.700 0.013 0.000 1.208 42 T CA -0.526 61.573 62.100 -0.002 0.000 1.016 42 T CB 2.157 71.008 68.868 -0.027 0.000 1.192 42 T HN 1.467 nan 8.240 nan 0.000 0.491 43 Y N 1.593 121.885 120.300 -0.012 0.000 2.319 43 Y HA 0.553 5.103 4.550 -0.000 0.000 0.328 43 Y C -0.154 175.701 175.900 -0.074 0.000 1.133 43 Y CA -0.283 57.697 58.100 -0.199 0.000 1.265 43 Y CB 0.788 39.260 38.460 0.019 0.000 1.218 43 Y HN 0.609 nan 8.280 nan 0.000 0.508 44 E N 3.762 123.302 120.200 -1.099 0.000 2.222 44 E HA 0.228 4.578 4.350 -0.000 0.000 0.267 44 E C -0.688 175.344 176.600 -0.946 0.000 0.884 44 E CA -0.567 55.405 56.400 -0.714 0.000 0.764 44 E CB 1.804 31.262 29.700 -0.403 0.000 1.169 44 E HN 0.752 nan 8.360 nan 0.000 0.413 45 S N 0.654 116.127 115.700 -0.378 0.000 2.608 45 S HA 0.278 4.748 4.470 -0.000 0.000 0.261 45 S C 1.330 175.862 174.600 -0.114 0.000 1.314 45 S CA 0.049 58.172 58.200 -0.128 0.000 0.992 45 S CB 1.178 64.417 63.200 0.064 0.000 0.935 45 S HN 0.574 nan 8.310 nan 0.000 0.564 46 A N 0.865 123.670 122.820 -0.026 0.000 1.986 46 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 46 A C 2.060 179.632 177.584 -0.019 0.000 1.171 46 A CA 1.952 53.984 52.037 -0.009 0.000 0.640 46 A CB -1.311 17.698 19.000 0.015 0.000 0.811 46 A HN 0.858 nan 8.150 nan 0.000 0.451 47 V N -1.491 118.411 119.914 -0.020 0.000 2.488 47 V HA 0.234 4.354 4.120 -0.000 0.000 0.246 47 V C 2.016 178.087 176.094 -0.040 0.000 1.046 47 V CA 1.257 63.542 62.300 -0.024 0.000 1.053 47 V CB -1.302 30.510 31.823 -0.018 0.000 0.679 47 V HN 1.240 nan 8.190 nan 0.000 0.458 48 G N 1.722 110.488 108.800 -0.056 0.000 2.132 48 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.234 48 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.234 48 G C -0.037 174.826 174.900 -0.062 0.000 0.989 48 G CA 0.286 45.342 45.100 -0.074 0.000 0.676 48 G HN 0.835 nan 8.290 nan 0.000 0.522 49 N N -0.901 117.769 118.700 -0.051 0.000 2.463 49 N HA 0.683 5.423 4.740 -0.000 0.000 0.270 49 N C 1.621 177.096 175.510 -0.058 0.000 1.205 49 N CA 0.035 53.050 53.050 -0.058 0.000 0.974 49 N CB 1.181 39.626 38.487 -0.069 0.000 1.197 49 N HN 0.410 nan 8.380 nan 0.000 0.504 50 A N 0.432 123.214 122.820 -0.064 0.000 1.972 50 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 50 A C 1.756 179.314 177.584 -0.042 0.000 1.169 50 A CA 1.292 53.308 52.037 -0.035 0.000 0.635 50 A CB -0.743 18.267 19.000 0.016 0.000 0.810 50 A HN 0.828 nan 8.150 nan 0.000 0.446 51 E N 0.137 120.255 120.200 -0.136 0.000 2.268 51 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 51 E C 1.282 177.864 176.600 -0.029 0.000 0.995 51 E CA 1.196 57.503 56.400 -0.155 0.000 0.836 51 E CB -0.004 29.513 29.700 -0.305 0.000 0.763 51 E HN 0.498 nan 8.360 nan 0.000 0.491 52 S N -0.327 115.377 115.700 0.007 0.000 2.663 52 S HA 0.204 4.674 4.470 -0.000 0.000 0.243 52 S C 0.310 175.050 174.600 0.233 0.000 1.009 52 S CA -0.496 57.814 58.200 0.182 0.000 0.988 52 S CB 0.453 63.792 63.200 0.231 0.000 0.896 52 S HN 0.048 nan 8.310 nan 0.000 0.502 53 R N 1.148 121.612 120.500 -0.061 0.000 2.368 53 R HA 0.498 4.838 4.340 -0.000 0.000 0.302 53 R C -1.698 174.458 176.300 -0.240 0.000 1.002 53 R CA -0.213 55.882 56.100 -0.009 0.000 0.929 53 R CB 0.565 30.835 30.300 -0.049 0.000 1.073 53 R HN 0.153 nan 8.270 nan 0.000 0.464 54 Y N 1.762 122.196 120.300 0.223 0.000 2.492 54 Y HA 0.281 4.831 4.550 -0.000 0.000 0.346 54 Y C -0.208 175.728 175.900 0.059 0.000 0.997 54 Y CA -0.932 57.253 58.100 0.142 0.000 1.025 54 Y CB 1.961 40.512 38.460 0.152 0.000 1.263 54 Y HN 0.188 nan 8.280 nan 0.000 0.454 55 V N 4.617 124.613 119.914 0.137 0.000 2.637 55 V HA 0.150 4.270 4.120 -0.000 0.000 0.296 55 V C -0.394 175.729 176.094 0.049 0.000 1.046 55 V CA -0.257 62.080 62.300 0.061 0.000 1.066 55 V CB 0.860 32.702 31.823 0.030 0.000 0.968 55 V HN 0.491 nan 8.190 nan 0.000 0.483 56 L N 5.679 126.918 121.223 0.025 0.000 2.333 56 L HA 0.896 5.236 4.340 -0.000 0.000 0.280 56 L C -0.184 176.682 176.870 -0.007 0.000 1.004 56 L CA -0.327 54.520 54.840 0.012 0.000 0.820 56 L CB 1.280 43.282 42.059 -0.094 0.000 1.247 56 L HN 0.802 nan 8.230 nan 0.000 0.416 57 T N 1.366 115.962 114.554 0.071 0.000 2.893 57 T HA 0.997 5.346 4.350 -0.000 0.000 0.293 57 T C -0.175 174.613 174.700 0.145 0.000 1.027 57 T CA -0.012 62.128 62.100 0.067 0.000 0.988 57 T CB 1.729 70.627 68.868 0.050 0.000 1.043 57 T HN 1.273 nan 8.240 nan 0.000 0.461 58 G N 1.495 110.377 108.800 0.136 0.000 2.650 58 G HA2 0.704 4.663 3.960 -0.000 0.000 0.310 58 G HA3 0.704 4.663 3.960 -0.000 0.000 0.310 58 G C -1.788 173.206 174.900 0.157 0.000 1.270 58 G CA -1.028 44.187 45.100 0.190 0.000 0.810 58 G HN 0.750 nan 8.290 nan 0.000 0.493 59 R N -1.143 119.465 120.500 0.180 0.000 2.774 59 R HA 0.599 4.938 4.340 -0.000 0.000 0.272 59 R C -1.673 174.772 176.300 0.242 0.000 1.000 59 R CA -0.647 55.549 56.100 0.160 0.000 0.906 59 R CB 1.672 32.016 30.300 0.073 0.000 1.227 59 R HN 0.877 nan 8.270 nan 0.000 0.468 60 Y N -2.212 118.107 120.300 0.032 0.000 2.588 60 Y HA 0.441 4.991 4.550 -0.001 0.000 0.343 60 Y C -0.741 175.173 175.900 0.023 0.000 1.065 60 Y CA -1.638 56.480 58.100 0.030 0.000 1.038 60 Y CB 1.002 39.473 38.460 0.018 0.000 1.297 60 Y HN 0.433 nan 8.280 nan 0.000 0.467 61 D N 1.447 121.841 120.400 -0.010 0.000 2.342 61 D HA 0.109 4.749 4.640 -0.000 0.000 0.260 61 D C 0.757 176.951 176.300 -0.178 0.000 1.278 61 D CA 0.610 54.552 54.000 -0.095 0.000 0.910 61 D CB 0.905 41.723 40.800 0.030 0.000 1.079 61 D HN 0.692 nan 8.370 nan 0.000 0.496 62 S N 2.336 117.807 115.700 -0.381 0.000 2.603 62 S HA 0.195 4.665 4.470 -0.000 0.000 0.220 62 S C 0.852 175.427 174.600 -0.043 0.000 0.967 62 S CA -0.067 57.965 58.200 -0.280 0.000 0.920 62 S CB 0.315 63.291 63.200 -0.374 0.000 0.773 62 S HN 0.450 nan 8.310 nan 0.000 0.529 63 A N 2.589 125.395 122.820 -0.024 0.000 3.355 63 A HA 0.563 4.882 4.320 -0.000 0.000 0.290 63 A C -2.546 175.059 177.584 0.034 0.000 0.973 63 A CA -1.275 50.771 52.037 0.014 0.000 0.933 63 A CB 0.329 19.327 19.000 -0.003 0.000 1.138 63 A HN 0.396 nan 8.150 nan 0.000 0.490 64 P HA 0.391 nan 4.420 nan 0.000 0.274 64 P C 0.301 177.637 177.300 0.061 0.000 1.246 64 P CA -0.026 63.118 63.100 0.074 0.000 0.795 64 P CB 0.855 32.627 31.700 0.120 0.000 1.006 65 A N 1.389 124.240 122.820 0.051 0.000 2.540 65 A HA 0.247 4.567 4.320 -0.000 0.000 0.239 65 A C 1.119 178.733 177.584 0.050 0.000 1.061 65 A CA 0.413 52.475 52.037 0.042 0.000 0.758 65 A CB -0.754 18.267 19.000 0.034 0.000 0.991 65 A HN 0.627 nan 8.150 nan 0.000 0.502 66 T N -0.975 113.605 114.554 0.043 0.000 3.260 66 T HA 0.291 4.641 4.350 -0.000 0.000 0.254 66 T C -0.143 174.580 174.700 0.038 0.000 0.951 66 T CA 0.257 62.386 62.100 0.047 0.000 0.918 66 T CB -0.339 68.557 68.868 0.045 0.000 1.098 66 T HN 0.667 nan 8.240 nan 0.000 0.563 67 D N -0.299 120.121 120.400 0.033 0.000 2.462 67 D HA 0.335 4.975 4.640 -0.000 0.000 0.221 67 D C 1.536 177.850 176.300 0.023 0.000 1.173 67 D CA -0.084 53.931 54.000 0.026 0.000 0.831 67 D CB -0.258 40.555 40.800 0.022 0.000 1.001 67 D HN 0.477 nan 8.370 nan 0.000 0.499 68 G N -0.354 108.462 108.800 0.027 0.000 2.195 68 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.224 68 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.224 68 G C 0.437 175.345 174.900 0.014 0.000 0.990 68 G CA 0.041 45.152 45.100 0.018 0.000 0.639 68 G HN 0.379 nan 8.290 nan 0.000 0.514 69 S N 0.637 116.350 115.700 0.022 0.000 2.584 69 S HA 0.530 5.000 4.470 -0.000 0.000 0.270 69 S C 1.167 175.784 174.600 0.028 0.000 1.346 69 S CA 0.197 58.410 58.200 0.023 0.000 1.018 69 S CB 1.179 64.397 63.200 0.030 0.000 0.899 69 S HN 1.280 nan 8.310 nan 0.000 0.542 70 G N 0.574 109.389 108.800 0.025 0.000 2.599 70 G HA2 0.427 4.387 3.960 -0.000 0.000 0.264 70 G HA3 0.427 4.387 3.960 -0.000 0.000 0.264 70 G C -0.677 174.277 174.900 0.090 0.000 1.200 70 G CA -0.483 44.637 45.100 0.034 0.000 0.896 70 G HN 0.575 nan 8.290 nan 0.000 0.536 71 T N 0.806 115.452 114.554 0.152 0.000 2.756 71 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 71 T C 0.561 175.367 174.700 0.176 0.000 0.985 71 T CA -0.034 62.189 62.100 0.205 0.000 0.955 71 T CB 1.186 70.253 68.868 0.332 0.000 0.930 71 T HN 0.822 nan 8.240 nan 0.000 0.451 72 A N 3.936 126.837 122.820 0.134 0.000 2.462 72 A HA 0.680 5.000 4.320 -0.000 0.000 0.243 72 A C -0.201 177.467 177.584 0.141 0.000 1.076 72 A CA -0.256 51.845 52.037 0.105 0.000 0.773 72 A CB -0.308 18.734 19.000 0.070 0.000 1.010 72 A HN 0.832 nan 8.150 nan 0.000 0.493 73 L N -1.009 120.283 121.223 0.114 0.000 2.720 73 L HA 1.012 5.352 4.340 -0.000 0.000 0.261 73 L C -0.218 176.699 176.870 0.078 0.000 1.046 73 L CA -0.011 54.916 54.840 0.146 0.000 0.886 73 L CB 1.182 43.355 42.059 0.190 0.000 1.493 73 L HN 1.248 nan 8.230 nan 0.000 0.407 74 G N -1.188 107.681 108.800 0.115 0.000 2.673 74 G HA2 0.674 4.634 3.960 -0.000 0.000 0.292 74 G HA3 0.674 4.634 3.960 -0.000 0.000 0.292 74 G C -2.459 172.561 174.900 0.200 0.000 1.450 74 G CA -0.076 45.045 45.100 0.035 0.000 0.837 74 G HN 1.506 nan 8.290 nan 0.000 0.505 75 W N -0.428 120.921 121.300 0.082 0.000 3.025 75 W HA 0.818 5.478 4.660 -0.000 0.000 0.343 75 W C -1.094 175.525 176.519 0.167 0.000 1.246 75 W CA -1.323 56.062 57.345 0.066 0.000 1.178 75 W CB 0.940 30.376 29.460 -0.041 0.000 1.463 75 W HN 0.606 nan 8.180 nan 0.000 0.578 76 T N 1.708 116.526 114.554 0.440 0.000 2.876 76 T HA 0.629 4.978 4.350 -0.000 0.000 0.289 76 T C -1.442 173.433 174.700 0.292 0.000 1.014 76 T CA -0.653 61.629 62.100 0.303 0.000 0.986 76 T CB 1.832 70.778 68.868 0.130 0.000 1.021 76 T HN 0.448 nan 8.240 nan 0.000 0.458 77 V N 2.093 122.107 119.914 0.167 0.000 2.444 77 V HA 0.736 4.856 4.120 -0.000 0.000 0.294 77 V C 0.062 175.808 176.094 -0.580 0.000 1.022 77 V CA -1.035 61.128 62.300 -0.229 0.000 0.850 77 V CB 1.470 33.015 31.823 -0.463 0.000 0.992 77 V HN 1.114 nan 8.190 nan 0.000 0.426 78 A N 3.836 126.415 122.820 -0.401 0.000 2.301 78 A HA 0.553 4.873 4.320 -0.000 0.000 0.298 78 A C -0.402 176.950 177.584 -0.388 0.000 1.185 78 A CA -0.412 51.418 52.037 -0.345 0.000 0.830 78 A CB 0.199 19.146 19.000 -0.090 0.000 1.112 78 A HN 0.953 nan 8.150 nan 0.000 0.508 79 W N 2.468 123.755 121.300 -0.023 0.000 2.666 79 W HA 0.309 4.969 4.660 -0.000 0.000 0.445 79 W C 0.771 177.330 176.519 0.067 0.000 0.693 79 W CA -0.045 57.178 57.345 -0.203 0.000 2.192 79 W CB 0.099 29.362 29.460 -0.329 0.000 1.086 79 W HN 0.590 nan 8.180 nan 0.000 0.747 80 K N 2.332 122.953 120.400 0.368 0.000 2.378 80 K HA 0.247 4.566 4.320 -0.000 0.000 0.252 80 K C -0.212 176.572 176.600 0.306 0.000 0.931 80 K CA -0.520 55.956 56.287 0.315 0.000 0.794 80 K CB 0.961 33.542 32.500 0.134 0.000 1.181 80 K HN 0.118 nan 8.250 nan 0.000 0.425 81 N N 1.375 120.165 118.700 0.149 0.000 3.455 81 N HA 0.139 4.879 4.740 -0.000 0.000 0.358 81 N C -0.241 175.210 175.510 -0.098 0.000 1.580 81 N CA -0.657 52.355 53.050 -0.063 0.000 0.692 81 N CB -0.055 38.235 38.487 -0.328 0.000 1.978 81 N HN 0.561 nan 8.380 nan 0.000 0.651 82 N N -1.877 116.684 118.700 -0.232 0.000 2.521 82 N HA 0.121 4.861 4.740 -0.000 0.000 0.188 82 N C -0.220 174.840 175.510 -0.749 0.000 1.146 82 N CA 0.505 53.253 53.050 -0.503 0.000 0.893 82 N CB 0.006 38.100 38.487 -0.655 0.000 0.975 82 N HN 0.399 nan 8.380 nan 0.000 0.451 83 Y N -0.871 119.415 120.300 -0.023 0.000 2.476 83 Y HA 0.364 4.914 4.550 -0.000 0.000 0.274 83 Y C 0.398 176.310 175.900 0.020 0.000 1.120 83 Y CA -0.498 57.598 58.100 -0.006 0.000 1.214 83 Y CB 0.815 39.264 38.460 -0.019 0.000 1.285 83 Y HN -0.231 nan 8.280 nan 0.000 0.520 84 R N 0.597 121.202 120.500 0.174 0.000 2.771 84 R HA 0.435 4.775 4.340 -0.000 0.000 0.274 84 R C -1.648 174.737 176.300 0.142 0.000 0.987 84 R CA -0.914 55.284 56.100 0.163 0.000 0.908 84 R CB 1.875 32.314 30.300 0.231 0.000 1.213 84 R HN -0.131 nan 8.270 nan 0.000 0.468 85 N N 0.336 119.056 118.700 0.033 0.000 2.549 85 N HA 0.264 5.003 4.740 -0.000 0.000 0.290 85 N C -1.057 174.300 175.510 -0.254 0.000 1.122 85 N CA -0.228 52.760 53.050 -0.105 0.000 0.885 85 N CB 2.114 40.449 38.487 -0.254 0.000 1.455 85 N HN 0.736 nan 8.380 nan 0.000 0.521 86 A N 2.323 125.084 122.820 -0.097 0.000 2.379 86 A HA 0.175 4.495 4.320 -0.000 0.000 0.236 86 A C -0.020 177.569 177.584 0.008 0.000 1.272 86 A CA -0.046 51.952 52.037 -0.066 0.000 0.886 86 A CB -0.528 18.449 19.000 -0.039 0.000 0.962 86 A HN 0.774 nan 8.150 nan 0.000 0.504 87 H N 0.630 119.764 119.070 0.107 0.000 2.506 87 H HA -0.161 4.395 4.556 -0.000 0.000 0.323 87 H C 0.109 175.488 175.328 0.085 0.000 1.076 87 H CA 1.001 57.097 56.048 0.081 0.000 1.108 87 H CB -2.023 27.769 29.762 0.050 0.000 1.569 87 H HN 0.831 nan 8.280 nan 0.000 0.399 88 S N -1.909 113.919 115.700 0.212 0.000 2.611 88 S HA 0.891 5.361 4.470 -0.000 0.000 0.268 88 S C -0.881 173.866 174.600 0.245 0.000 1.156 88 S CA -0.536 57.794 58.200 0.216 0.000 0.817 88 S CB 2.738 66.061 63.200 0.206 0.000 1.122 88 S HN 0.992 nan 8.310 nan 0.000 0.466 89 A N 0.619 123.552 122.820 0.189 0.000 2.547 89 A HA 0.836 5.156 4.320 -0.000 0.000 0.297 89 A C -0.714 176.918 177.584 0.080 0.000 1.056 89 A CA -0.717 51.335 52.037 0.025 0.000 0.688 89 A CB 1.648 20.633 19.000 -0.027 0.000 1.282 89 A HN 0.904 nan 8.150 nan 0.000 0.400 90 T N 2.026 116.599 114.554 0.031 0.000 2.829 90 T HA 0.706 5.056 4.350 -0.000 0.000 0.280 90 T C 0.045 174.658 174.700 -0.145 0.000 0.999 90 T CA -0.092 61.949 62.100 -0.098 0.000 0.983 90 T CB 1.427 70.126 68.868 -0.281 0.000 0.968 90 T HN 1.044 nan 8.240 nan 0.000 0.446 91 T N 0.160 114.596 114.554 -0.197 0.000 2.823 91 T HA 0.619 4.969 4.350 -0.000 0.000 0.279 91 T C -0.951 173.589 174.700 -0.266 0.000 0.998 91 T CA -0.880 61.154 62.100 -0.111 0.000 0.994 91 T CB 1.165 70.001 68.868 -0.052 0.000 0.960 91 T HN 0.548 nan 8.240 nan 0.000 0.448 92 W N 1.601 122.659 121.300 -0.405 0.000 2.529 92 W HA 0.576 5.236 4.660 -0.000 0.000 0.321 92 W C -0.016 176.201 176.519 -0.505 0.000 1.047 92 W CA -0.849 56.184 57.345 -0.519 0.000 1.216 92 W CB 2.274 31.060 29.460 -1.124 0.000 1.357 92 W HN 0.724 nan 8.180 nan 0.000 0.489 93 S N 1.986 117.636 115.700 -0.085 0.000 2.561 93 S HA 0.876 5.346 4.470 -0.000 0.000 0.303 93 S C -0.175 174.403 174.600 -0.037 0.000 1.110 93 S CA 0.007 58.163 58.200 -0.074 0.000 1.034 93 S CB 1.306 64.479 63.200 -0.046 0.000 1.010 93 S HN 0.773 nan 8.310 nan 0.000 0.482 94 G N 2.978 111.759 108.800 -0.032 0.000 2.435 94 G HA2 0.405 4.365 3.960 -0.000 0.000 0.296 94 G HA3 0.405 4.365 3.960 -0.000 0.000 0.296 94 G C -2.190 172.729 174.900 0.030 0.000 1.240 94 G CA -0.647 44.459 45.100 0.009 0.000 0.872 94 G HN 0.646 nan 8.290 nan 0.000 0.480 95 Q N -0.535 119.293 119.800 0.046 0.000 2.356 95 Q HA 0.443 4.783 4.340 -0.000 0.000 0.270 95 Q C -1.771 174.274 176.000 0.075 0.000 1.058 95 Q CA -0.824 55.019 55.803 0.067 0.000 0.802 95 Q CB 3.144 31.910 28.738 0.045 0.000 1.303 95 Q HN 0.609 nan 8.270 nan 0.000 0.444 96 Y N 1.946 122.234 120.300 -0.021 0.000 2.316 96 Y HA 0.441 4.990 4.550 -0.000 0.000 0.331 96 Y C -1.146 174.771 175.900 0.028 0.000 1.083 96 Y CA -0.364 57.709 58.100 -0.044 0.000 1.206 96 Y CB 0.826 39.243 38.460 -0.071 0.000 1.195 96 Y HN 0.347 nan 8.280 nan 0.000 0.497 97 V N 7.175 126.666 119.914 -0.705 0.000 2.531 97 V HA 0.566 4.686 4.120 -0.000 0.000 0.301 97 V C 0.553 176.159 176.094 -0.814 0.000 1.034 97 V CA -0.392 61.554 62.300 -0.589 0.000 0.865 97 V CB 1.093 32.789 31.823 -0.211 0.000 0.995 97 V HN 1.078 nan 8.190 nan 0.000 0.424 98 G N 2.296 110.704 108.800 -0.653 0.000 2.508 98 G HA2 0.740 4.699 3.960 -0.000 0.000 0.278 98 G HA3 0.740 4.699 3.960 -0.000 0.000 0.278 98 G C 0.325 175.196 174.900 -0.048 0.000 1.389 98 G CA 0.172 45.123 45.100 -0.250 0.000 1.050 98 G HN 1.678 nan 8.290 nan 0.000 0.522 99 G N -2.500 106.328 108.800 0.047 0.000 2.549 99 G HA2 0.347 4.307 3.960 -0.000 0.000 0.404 99 G HA3 0.347 4.307 3.960 -0.000 0.000 0.404 99 G C 1.020 175.953 174.900 0.054 0.000 1.292 99 G CA 0.556 45.682 45.100 0.043 0.000 0.935 99 G HN 1.711 nan 8.290 nan 0.000 0.512 100 A N -0.587 122.258 122.820 0.041 0.000 2.019 100 A HA 0.207 4.527 4.320 -0.000 0.000 0.219 100 A C 1.554 179.166 177.584 0.047 0.000 1.164 100 A CA 2.553 54.613 52.037 0.039 0.000 0.644 100 A CB -0.311 18.706 19.000 0.029 0.000 0.805 100 A HN 1.668 nan 8.150 nan 0.000 0.449 101 E N 0.282 120.515 120.200 0.055 0.000 3.269 101 E HA 0.551 4.901 4.350 -0.000 0.000 0.221 101 E C -0.106 176.556 176.600 0.103 0.000 1.113 101 E CA -0.141 56.302 56.400 0.073 0.000 1.385 101 E CB -1.060 28.676 29.700 0.059 0.000 1.345 101 E HN 0.335 nan 8.360 nan 0.000 0.435 102 A N 2.196 125.097 122.820 0.134 0.000 2.520 102 A HA 0.412 4.732 4.320 -0.000 0.000 0.235 102 A C 0.110 177.911 177.584 0.361 0.000 1.065 102 A CA 0.006 52.168 52.037 0.209 0.000 0.764 102 A CB 0.338 19.537 19.000 0.331 0.000 1.002 102 A HN 0.376 nan 8.150 nan 0.000 0.502 103 R N 0.386 121.064 120.500 0.296 0.000 2.740 103 R HA 0.556 4.896 4.340 -0.000 0.000 0.273 103 R C -1.504 174.851 176.300 0.092 0.000 0.998 103 R CA -0.579 55.709 56.100 0.313 0.000 0.900 103 R CB 1.567 31.969 30.300 0.169 0.000 1.223 103 R HN 0.682 nan 8.270 nan 0.000 0.466 104 I N 1.954 122.532 120.570 0.014 0.000 2.382 104 I HA 0.326 4.495 4.170 -0.000 0.000 0.285 104 I C -0.508 175.721 176.117 0.186 0.000 1.007 104 I CA -0.615 60.660 61.300 -0.042 0.000 1.142 104 I CB 1.547 39.341 38.000 -0.343 0.000 1.289 104 I HN 0.350 nan 8.210 nan 0.000 0.453 105 N N 4.542 123.319 118.700 0.129 0.000 2.422 105 N HA 0.521 5.261 4.740 -0.000 0.000 0.266 105 N C -0.519 175.080 175.510 0.148 0.000 1.007 105 N CA -0.457 52.683 53.050 0.150 0.000 0.941 105 N CB 1.585 40.130 38.487 0.097 0.000 1.115 105 N HN 0.631 nan 8.380 nan 0.000 0.492 106 T N -0.931 113.748 114.554 0.210 0.000 2.903 106 T HA 0.378 4.727 4.350 -0.000 0.000 0.299 106 T C -1.106 173.717 174.700 0.205 0.000 1.093 106 T CA -1.015 61.209 62.100 0.206 0.000 1.002 106 T CB 1.780 70.849 68.868 0.333 0.000 1.127 106 T HN 0.169 nan 8.240 nan 0.000 0.488 107 Q N 1.359 121.214 119.800 0.092 0.000 2.306 107 Q HA 0.458 4.797 4.340 -0.000 0.000 0.265 107 Q C -0.879 175.101 176.000 -0.034 0.000 1.022 107 Q CA -0.790 55.002 55.803 -0.018 0.000 0.853 107 Q CB 2.463 31.142 28.738 -0.100 0.000 1.327 107 Q HN 0.881 nan 8.270 nan 0.000 0.449 108 W N 1.641 122.823 121.300 -0.196 0.000 2.882 108 W HA 0.725 5.385 4.660 -0.000 0.000 0.345 108 W C -1.823 174.508 176.519 -0.313 0.000 1.125 108 W CA -1.042 56.039 57.345 -0.440 0.000 1.167 108 W CB 0.722 29.643 29.460 -0.898 0.000 1.431 108 W HN 0.399 nan 8.180 nan 0.000 0.543 109 L N 3.757 124.972 121.223 -0.015 0.000 2.381 109 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 109 L C -0.917 176.007 176.870 0.090 0.000 0.988 109 L CA -0.994 53.847 54.840 0.002 0.000 0.824 109 L CB 1.894 43.918 42.059 -0.060 0.000 1.263 109 L HN 0.301 nan 8.230 nan 0.000 0.410 110 L N 3.227 124.567 121.223 0.195 0.000 2.318 110 L HA 0.546 4.885 4.340 -0.000 0.000 0.277 110 L C -0.404 176.513 176.870 0.078 0.000 1.008 110 L CA 0.292 55.212 54.840 0.134 0.000 0.846 110 L CB 1.493 43.648 42.059 0.160 0.000 1.220 110 L HN 0.448 nan 8.230 nan 0.000 0.423 111 T N 3.223 117.811 114.554 0.056 0.000 2.767 111 T HA 0.517 4.867 4.350 -0.000 0.000 0.284 111 T C -0.020 174.710 174.700 0.050 0.000 0.973 111 T CA -0.306 61.813 62.100 0.032 0.000 0.996 111 T CB 1.016 69.895 68.868 0.018 0.000 0.927 111 T HN 0.653 nan 8.240 nan 0.000 0.456 112 S N 1.706 117.421 115.700 0.025 0.000 2.541 112 S HA 0.587 5.057 4.470 -0.000 0.000 0.283 112 S C 0.837 175.452 174.600 0.024 0.000 1.196 112 S CA -0.884 57.339 58.200 0.038 0.000 1.062 112 S CB 1.272 64.478 63.200 0.010 0.000 1.009 112 S HN 0.900 nan 8.310 nan 0.000 0.502 113 G N 2.220 111.050 108.800 0.049 0.000 2.313 113 G HA2 0.421 4.381 3.960 -0.000 0.000 0.250 113 G HA3 0.421 4.381 3.960 -0.000 0.000 0.250 113 G C 0.131 175.024 174.900 -0.012 0.000 1.281 113 G CA -0.142 44.968 45.100 0.017 0.000 0.917 113 G HN 0.709 nan 8.290 nan 0.000 0.501 114 T N -0.895 113.644 114.554 -0.025 0.000 2.883 114 T HA 0.714 5.064 4.350 -0.000 0.000 0.296 114 T C 0.494 175.180 174.700 -0.023 0.000 1.117 114 T CA -0.197 61.882 62.100 -0.035 0.000 1.006 114 T CB 1.430 70.261 68.868 -0.061 0.000 1.191 114 T HN 0.800 nan 8.240 nan 0.000 0.508 115 T N -0.609 113.935 114.554 -0.016 0.000 2.802 115 T HA 0.256 4.606 4.350 -0.000 0.000 0.305 115 T C 1.121 175.832 174.700 0.018 0.000 1.053 115 T CA -0.305 61.795 62.100 0.001 0.000 1.058 115 T CB 0.225 69.099 68.868 0.010 0.000 0.988 115 T HN 0.734 nan 8.240 nan 0.000 0.539 116 E N 0.738 120.955 120.200 0.029 0.000 2.110 116 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 116 E C 2.445 179.096 176.600 0.086 0.000 0.988 116 E CA 1.081 57.509 56.400 0.047 0.000 0.804 116 E CB -0.405 29.318 29.700 0.038 0.000 0.745 116 E HN 0.805 nan 8.360 nan 0.000 0.458 117 A N 1.411 124.284 122.820 0.088 0.000 2.019 117 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 117 A C 1.632 179.357 177.584 0.236 0.000 1.164 117 A CA 1.177 53.297 52.037 0.138 0.000 0.644 117 A CB -0.076 18.984 19.000 0.100 0.000 0.805 117 A HN 0.114 nan 8.150 nan 0.000 0.449 118 N N -0.644 118.128 118.700 0.121 0.000 2.236 118 N HA 0.230 4.970 4.740 -0.000 0.000 0.196 118 N C 1.435 176.847 175.510 -0.163 0.000 1.114 118 N CA 0.764 53.809 53.050 -0.009 0.000 0.859 118 N CB 0.111 38.561 38.487 -0.061 0.000 0.982 118 N HN 0.404 nan 8.380 nan 0.000 0.493 119 A N 1.454 124.274 122.820 0.000 0.000 1.978 119 A HA -0.140 4.179 4.320 -0.000 0.000 0.220 119 A C 1.938 179.507 177.584 -0.025 0.000 1.170 119 A CA 1.003 53.032 52.037 -0.013 0.000 0.636 119 A CB -0.989 18.040 19.000 0.048 0.000 0.810 119 A HN 0.645 nan 8.150 nan 0.000 0.448 120 W N 1.374 122.673 121.300 -0.000 0.000 2.364 120 W HA -0.147 4.512 4.660 -0.000 0.000 0.281 120 W C 0.923 177.441 176.519 -0.003 0.000 1.219 120 W CA 1.309 58.652 57.345 -0.003 0.000 1.220 120 W CB -0.467 28.990 29.460 -0.004 0.000 1.127 120 W HN 0.498 nan 8.180 nan 0.000 0.556 121 K N 1.452 121.153 120.400 -1.165 0.000 2.681 121 K HA 0.254 4.574 4.320 -0.000 0.000 0.211 121 K C 1.158 177.461 176.600 -0.495 0.000 1.075 121 K CA 0.565 56.208 56.287 -1.074 0.000 1.141 121 K CB -0.089 31.415 32.500 -1.659 0.000 0.896 121 K HN -0.017 nan 8.250 nan 0.000 0.470 122 S N -0.539 114.980 115.700 -0.302 0.000 2.528 122 S HA 0.015 4.485 4.470 -0.000 0.000 0.219 122 S C 0.332 174.873 174.600 -0.099 0.000 0.985 122 S CA -0.123 57.978 58.200 -0.165 0.000 0.914 122 S CB -0.047 63.092 63.200 -0.102 0.000 0.776 122 S HN 0.211 nan 8.310 nan 0.000 0.526 123 T N 2.600 117.096 114.554 -0.098 0.000 2.847 123 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 123 T C -0.580 174.090 174.700 -0.050 0.000 0.998 123 T CA -0.578 61.492 62.100 -0.049 0.000 0.967 123 T CB 1.356 70.200 68.868 -0.040 0.000 0.954 123 T HN 0.180 nan 8.240 nan 0.000 0.441 124 L N 2.826 124.050 121.223 0.001 0.000 2.379 124 L HA 0.804 5.144 4.340 -0.000 0.000 0.269 124 L C -0.035 176.774 176.870 -0.100 0.000 1.084 124 L CA -0.876 53.971 54.840 0.011 0.000 0.802 124 L CB 1.352 43.508 42.059 0.163 0.000 1.175 124 L HN 0.328 nan 8.230 nan 0.000 0.448 125 V N 0.914 120.616 119.914 -0.353 0.000 2.876 125 V HA 0.990 5.110 4.120 -0.000 0.000 0.312 125 V C -0.252 175.103 176.094 -1.231 0.000 1.085 125 V CA 0.178 62.035 62.300 -0.737 0.000 0.945 125 V CB 1.916 33.494 31.823 -0.408 0.000 1.017 125 V HN 0.872 nan 8.190 nan 0.000 0.428 126 G N 3.383 111.027 108.800 -1.926 0.000 2.554 126 G HA2 0.544 4.504 3.960 -0.000 0.000 0.306 126 G HA3 0.544 4.504 3.960 -0.000 0.000 0.306 126 G C -1.550 172.741 174.900 -1.015 0.000 1.320 126 G CA -0.160 44.133 45.100 -1.345 0.000 0.800 126 G HN 1.517 nan 8.290 nan 0.000 0.481 127 H N -1.334 117.550 119.070 -0.310 0.000 2.670 127 H HA 0.855 5.410 4.556 -0.000 0.000 0.361 127 H C -1.656 173.905 175.328 0.388 0.000 1.169 127 H CA -0.853 55.198 56.048 0.006 0.000 1.198 127 H CB 2.894 32.654 29.762 -0.003 0.000 1.700 127 H HN 0.311 nan 8.280 nan 0.000 0.542 128 D N 1.095 121.651 120.400 0.260 0.000 2.964 128 D HA 0.235 4.875 4.640 -0.000 0.000 0.234 128 D C -1.032 175.256 176.300 -0.020 0.000 1.223 128 D CA -0.494 53.526 54.000 0.033 0.000 0.889 128 D CB 2.473 43.359 40.800 0.144 0.000 1.609 128 D HN 0.690 nan 8.370 nan 0.000 0.523 129 T N 2.688 117.173 114.554 -0.114 0.000 2.756 129 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 129 T C -0.203 174.442 174.700 -0.092 0.000 0.985 129 T CA -0.367 61.742 62.100 0.014 0.000 0.955 129 T CB 0.138 69.079 68.868 0.121 0.000 0.930 129 T HN 0.065 nan 8.240 nan 0.000 0.451 130 F N 2.682 122.761 119.950 0.216 0.000 2.420 130 F HA 0.514 5.040 4.527 -0.000 0.000 0.342 130 F C 1.236 177.337 175.800 0.501 0.000 1.113 130 F CA -0.818 57.382 58.000 0.332 0.000 1.059 130 F CB 1.496 40.633 39.000 0.229 0.000 1.128 130 F HN 0.458 nan 8.300 nan 0.000 0.475 131 T N -1.013 113.956 114.554 0.693 0.000 2.912 131 T HA 0.377 4.727 4.350 -0.000 0.000 0.288 131 T C 0.498 175.482 174.700 0.472 0.000 1.030 131 T CA -1.082 61.346 62.100 0.547 0.000 1.020 131 T CB 1.956 71.017 68.868 0.321 0.000 1.056 131 T HN 0.596 nan 8.240 nan 0.000 0.480 132 K N 0.488 120.926 120.400 0.063 0.000 2.504 132 K HA 0.153 4.473 4.320 -0.000 0.000 0.195 132 K C 0.101 176.767 176.600 0.109 0.000 1.036 132 K CA 0.263 56.441 56.287 -0.180 0.000 0.984 132 K CB 0.109 32.378 32.500 -0.384 0.000 0.788 132 K HN 0.392 nan 8.250 nan 0.000 0.488 133 V N 2.586 122.582 119.914 0.136 0.000 2.364 133 V HA 0.091 4.211 4.120 -0.000 0.000 0.272 133 V C 0.038 176.062 176.094 -0.117 0.000 1.036 133 V CA -0.931 61.384 62.300 0.025 0.000 0.880 133 V CB 1.141 32.972 31.823 0.013 0.000 0.991 133 V HN 0.095 nan 8.190 nan 0.000 0.460 134 K N 6.904 127.027 120.400 -0.461 0.000 2.436 134 K HA 0.233 4.553 4.320 -0.000 0.000 0.282 134 K C -2.095 174.260 176.600 -0.407 0.000 1.044 134 K CA -0.866 54.836 56.287 -0.974 0.000 1.028 134 K CB 0.629 32.539 32.500 -0.984 0.000 0.919 134 K HN 0.471 nan 8.250 nan 0.000 0.474 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.022 63.100 -0.129 0.000 0.800 135 P CB 0.000 31.671 31.700 -0.049 0.000 0.726