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 1yj9_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 0.000 174.664 174.700 -0.061 0.000 1.109 1 T CA 0.000 62.000 62.100 -0.167 0.000 1.349 1 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 2 V N 3.161 123.067 119.914 -0.014 0.000 3.292 2 V HA 0.655 4.775 4.120 0.000 0.000 0.372 2 V C -0.227 175.900 176.094 0.055 0.000 1.249 2 V CA 0.183 62.511 62.300 0.047 0.000 1.378 2 V CB -0.668 31.170 31.823 0.026 0.000 1.245 2 V HN 0.545 nan 8.190 nan 0.000 0.467 3 L N 0.326 121.578 121.223 0.049 0.000 3.206 3 L HA 0.542 4.882 4.340 0.000 0.000 0.260 3 L C -1.374 175.476 176.870 -0.035 0.000 0.959 3 L CA -0.219 54.666 54.840 0.075 0.000 1.061 3 L CB 1.517 43.581 42.059 0.010 0.000 1.760 3 L HN 0.302 nan 8.230 nan 0.000 0.495 4 H N 1.925 120.995 119.070 -0.000 0.000 2.855 4 H HA 0.696 5.252 4.556 -0.000 0.000 0.363 4 H C 0.685 176.013 175.328 -0.000 0.000 1.185 4 H CA -0.093 55.955 56.048 -0.000 0.000 1.174 4 H CB 1.667 31.429 29.762 -0.000 0.000 1.857 4 H HN 0.277 nan 8.280 nan 0.000 0.565 5 V N 0.561 120.551 119.914 0.127 0.000 2.270 5 V HA -0.254 3.866 4.120 0.000 0.000 0.245 5 V C 2.214 178.345 176.094 0.061 0.000 1.043 5 V CA 2.269 64.609 62.300 0.066 0.000 1.014 5 V CB -0.679 31.172 31.823 0.045 0.000 0.645 5 V HN 0.796 nan 8.190 nan 0.000 0.447 6 Q N 0.941 120.781 119.800 0.067 0.000 2.077 6 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 6 Q C 1.941 177.960 176.000 0.032 0.000 0.989 6 Q CA 2.316 58.141 55.803 0.037 0.000 0.853 6 Q CB -0.672 28.079 28.738 0.022 0.000 0.907 6 Q HN 0.709 nan 8.270 nan 0.000 0.418 7 E N 0.888 121.116 120.200 0.046 0.000 2.153 7 E HA -0.127 4.223 4.350 0.000 0.000 0.194 7 E C 2.023 178.644 176.600 0.035 0.000 0.988 7 E CA 1.161 57.583 56.400 0.036 0.000 0.811 7 E CB -0.174 29.559 29.700 0.055 0.000 0.746 7 E HN 0.472 nan 8.360 nan 0.000 0.466 8 I N 0.564 121.159 120.570 0.041 0.000 2.617 8 I HA -0.165 4.005 4.170 0.000 0.000 0.256 8 I C 2.258 178.386 176.117 0.020 0.000 1.167 8 I CA 0.771 62.088 61.300 0.028 0.000 1.469 8 I CB -0.046 37.969 38.000 0.026 0.000 1.098 8 I HN 0.001 nan 8.210 nan 0.000 0.436 9 R N 0.315 120.827 120.500 0.020 0.000 2.210 9 R HA -0.034 4.306 4.340 0.000 0.000 0.203 9 R C 0.755 177.062 176.300 0.011 0.000 1.010 9 R CA 0.595 56.703 56.100 0.014 0.000 1.008 9 R CB 0.023 30.332 30.300 0.014 0.000 0.923 9 R HN 0.239 nan 8.270 nan 0.000 0.469 10 D N 0.511 120.918 120.400 0.011 0.000 2.323 10 D HA 0.044 4.684 4.640 0.000 0.000 0.239 10 D C 0.340 176.644 176.300 0.007 0.000 1.129 10 D CA 0.704 54.708 54.000 0.007 0.000 0.865 10 D CB 0.207 41.009 40.800 0.004 0.000 0.913 10 D HN 0.219 nan 8.370 nan 0.000 0.517 11 M N -0.873 118.732 119.600 0.008 0.000 2.753 11 M HA 0.237 4.717 4.480 0.000 0.000 0.299 11 M C 0.575 176.878 176.300 0.006 0.000 1.219 11 M CA -0.507 54.798 55.300 0.007 0.000 0.900 11 M CB 1.997 34.602 32.600 0.009 0.000 1.628 11 M HN -0.322 nan 8.290 nan 0.000 0.502 12 T N -0.396 114.160 114.554 0.005 0.000 2.925 12 T HA 0.348 4.698 4.350 0.000 0.000 0.285 12 T C -2.092 172.611 174.700 0.004 0.000 1.021 12 T CA -2.086 60.017 62.100 0.004 0.000 1.042 12 T CB 1.215 70.085 68.868 0.003 0.000 1.037 12 T HN 0.293 nan 8.240 nan 0.000 0.481 13 P HA -0.071 nan 4.420 nan 0.000 0.221 13 P C 0.617 177.919 177.300 0.003 0.000 1.141 13 P CA 0.957 64.058 63.100 0.003 0.000 0.794 13 P CB 0.122 31.823 31.700 0.003 0.000 0.764 14 A N -1.233 121.589 122.820 0.003 0.000 2.115 14 A HA -0.002 4.318 4.320 0.000 0.000 0.211 14 A C 1.966 179.552 177.584 0.003 0.000 1.169 14 A CA 0.578 52.617 52.037 0.003 0.000 0.787 14 A CB -0.404 18.597 19.000 0.002 0.000 0.858 14 A HN 0.121 nan 8.150 nan 0.000 0.474 15 E N -0.074 120.129 120.200 0.004 0.000 2.170 15 E HA -0.058 4.292 4.350 0.000 0.000 0.191 15 E C 2.134 178.738 176.600 0.006 0.000 0.981 15 E CA 0.466 56.869 56.400 0.005 0.000 0.830 15 E CB -0.018 29.685 29.700 0.005 0.000 0.775 15 E HN 0.497 nan 8.360 nan 0.000 0.470 16 R N 1.071 121.575 120.500 0.006 0.000 2.057 16 R HA -0.065 4.275 4.340 0.000 0.000 0.229 16 R C 2.109 178.411 176.300 0.004 0.000 1.136 16 R CA 1.023 57.127 56.100 0.006 0.000 0.952 16 R CB -0.296 30.007 30.300 0.006 0.000 0.848 16 R HN 0.194 nan 8.270 nan 0.000 0.430 17 E N 1.038 121.240 120.200 0.004 0.000 2.171 17 E HA -0.215 4.135 4.350 0.000 0.000 0.197 17 E C 2.001 178.602 176.600 0.003 0.000 0.997 17 E CA 1.285 57.687 56.400 0.003 0.000 0.810 17 E CB -0.122 29.580 29.700 0.002 0.000 0.738 17 E HN 0.373 nan 8.360 nan 0.000 0.467 18 A N 1.408 124.230 122.820 0.003 0.000 1.854 18 A HA -0.205 4.115 4.320 0.000 0.000 0.214 18 A C 2.107 179.694 177.584 0.004 0.000 1.192 18 A CA 1.530 53.569 52.037 0.003 0.000 0.611 18 A CB -0.366 18.636 19.000 0.004 0.000 0.832 18 A HN 0.121 nan 8.150 nan 0.000 0.442 19 E N -0.249 119.954 120.200 0.005 0.000 2.110 19 E HA -0.162 4.188 4.350 0.000 0.000 0.193 19 E C 1.728 178.330 176.600 0.004 0.000 0.988 19 E CA 1.143 57.546 56.400 0.006 0.000 0.804 19 E CB -0.424 29.281 29.700 0.008 0.000 0.745 19 E HN 0.396 nan 8.360 nan 0.000 0.458 20 L N 1.201 122.426 121.223 0.004 0.000 1.933 20 L HA -0.218 4.122 4.340 0.000 0.000 0.220 20 L C 2.078 178.949 176.870 0.002 0.000 1.078 20 L CA 2.547 57.389 54.840 0.002 0.000 0.773 20 L CB -1.013 41.047 42.059 0.002 0.000 0.890 20 L HN 0.222 nan 8.230 nan 0.000 0.434 21 D N -0.808 119.593 120.400 0.002 0.000 2.254 21 D HA -0.242 4.398 4.640 0.000 0.000 0.201 21 D C 1.631 177.932 176.300 0.002 0.000 0.998 21 D CA 1.450 55.451 54.000 0.001 0.000 0.885 21 D CB -0.011 40.790 40.800 0.002 0.000 0.915 21 D HN 0.513 nan 8.370 nan 0.000 0.460 22 D N 0.031 120.432 120.400 0.002 0.000 2.077 22 D HA -0.116 4.524 4.640 0.000 0.000 0.193 22 D C 2.497 178.798 176.300 0.002 0.000 0.989 22 D CA 0.509 54.511 54.000 0.002 0.000 0.831 22 D CB -0.350 40.452 40.800 0.004 0.000 0.979 22 D HN 0.279 nan 8.370 nan 0.000 0.449 23 L N 1.059 122.283 121.223 0.002 0.000 1.978 23 L HA -0.246 4.094 4.340 0.000 0.000 0.218 23 L C 2.579 179.449 176.870 -0.000 0.000 1.075 23 L CA 1.473 56.314 54.840 0.001 0.000 0.767 23 L CB -0.548 41.511 42.059 -0.000 0.000 0.890 23 L HN 0.014 nan 8.230 nan 0.000 0.434 24 K N -0.452 119.947 120.400 -0.000 0.000 2.032 24 K HA -0.245 4.075 4.320 0.000 0.000 0.218 24 K C 2.052 178.652 176.600 -0.000 0.000 1.054 24 K CA 2.391 58.678 56.287 -0.001 0.000 0.941 24 K CB -0.603 31.896 32.500 -0.000 0.000 0.720 24 K HN 0.357 nan 8.250 nan 0.000 0.449 25 T N 0.830 115.384 114.554 0.000 0.000 2.759 25 T HA -0.194 4.156 4.350 0.000 0.000 0.269 25 T C 1.777 176.477 174.700 0.000 0.000 1.042 25 T CA 1.520 63.620 62.100 0.000 0.000 1.140 25 T CB -0.147 68.722 68.868 0.001 0.000 0.864 25 T HN 0.388 nan 8.240 nan 0.000 0.455 26 E N 0.278 120.478 120.200 0.000 0.000 2.047 26 E HA -0.126 4.224 4.350 0.000 0.000 0.191 26 E C 2.206 178.806 176.600 -0.001 0.000 0.987 26 E CA 0.832 57.232 56.400 0.000 0.000 0.799 26 E CB -0.172 29.528 29.700 0.000 0.000 0.752 26 E HN 0.260 nan 8.360 nan 0.000 0.449 27 L N 1.125 122.347 121.223 -0.001 0.000 1.971 27 L HA -0.210 4.130 4.340 0.000 0.000 0.215 27 L C 2.441 179.310 176.870 -0.001 0.000 1.072 27 L CA 1.638 56.477 54.840 -0.002 0.000 0.758 27 L CB -0.914 41.143 42.059 -0.002 0.000 0.889 27 L HN 0.302 nan 8.230 nan 0.000 0.433 28 L N 0.167 121.389 121.223 -0.001 0.000 2.051 28 L HA -0.284 4.056 4.340 0.000 0.000 0.214 28 L C 2.234 179.104 176.870 -0.001 0.000 1.076 28 L CA 1.979 56.818 54.840 -0.001 0.000 0.758 28 L CB -1.115 40.944 42.059 -0.001 0.000 0.890 28 L HN 0.464 nan 8.230 nan 0.000 0.433 29 N N -0.433 118.267 118.700 -0.000 0.000 2.331 29 N HA -0.052 4.688 4.740 0.000 0.000 0.180 29 N C 1.784 177.294 175.510 -0.001 0.000 1.019 29 N CA 1.204 54.254 53.050 -0.000 0.000 0.881 29 N CB -0.219 38.268 38.487 0.000 0.000 0.972 29 N HN 0.524 nan 8.380 nan 0.000 0.435 30 A N 2.008 124.827 122.820 -0.001 0.000 1.858 30 A HA -0.121 4.199 4.320 0.000 0.000 0.216 30 A C 2.284 179.867 177.584 -0.001 0.000 1.190 30 A CA 1.142 53.178 52.037 -0.001 0.000 0.617 30 A CB -0.495 18.504 19.000 -0.002 0.000 0.827 30 A HN 0.198 nan 8.150 nan 0.000 0.443 31 R N -0.515 119.985 120.500 -0.001 0.000 2.083 31 R HA -0.138 4.202 4.340 0.000 0.000 0.237 31 R C 2.496 178.796 176.300 -0.001 0.000 1.137 31 R CA 1.343 57.442 56.100 -0.001 0.000 0.951 31 R CB -0.587 29.712 30.300 -0.001 0.000 0.851 31 R HN 0.525 nan 8.270 nan 0.000 0.434 32 A N 0.678 123.498 122.820 -0.001 0.000 1.917 32 A HA -0.178 4.142 4.320 0.000 0.000 0.219 32 A C 2.380 179.964 177.584 -0.001 0.000 1.182 32 A CA 1.782 53.819 52.037 -0.001 0.000 0.633 32 A CB -0.724 18.275 19.000 -0.000 0.000 0.819 32 A HN 0.147 nan 8.150 nan 0.000 0.448 33 V N -0.098 119.815 119.914 -0.001 0.000 2.237 33 V HA -0.351 3.769 4.120 0.000 0.000 0.245 33 V C 2.752 178.846 176.094 -0.001 0.000 1.046 33 V CA 2.448 64.747 62.300 -0.001 0.000 1.007 33 V CB -0.867 30.956 31.823 -0.000 0.000 0.638 33 V HN 0.814 nan 8.190 nan 0.000 0.445 34 Q N -0.069 119.731 119.800 -0.001 0.000 2.062 34 Q HA -0.314 4.026 4.340 0.000 0.000 0.209 34 Q C 2.206 178.205 176.000 -0.001 0.000 0.996 34 Q CA 2.626 58.428 55.803 -0.001 0.000 0.859 34 Q CB -0.407 28.330 28.738 -0.001 0.000 0.920 34 Q HN 0.633 nan 8.270 nan 0.000 0.415 35 A N 0.531 123.350 122.820 -0.001 0.000 1.948 35 A HA -0.088 4.232 4.320 0.000 0.000 0.220 35 A C 1.764 179.348 177.584 -0.001 0.000 1.177 35 A CA 1.641 53.678 52.037 -0.001 0.000 0.636 35 A CB -0.696 18.304 19.000 -0.001 0.000 0.815 35 A HN 0.527 nan 8.150 nan 0.000 0.449 36 A N -0.737 122.083 122.820 -0.001 0.000 3.258 36 A HA 0.481 4.801 4.320 0.000 0.000 0.275 36 A C 1.307 178.891 177.584 -0.000 0.000 1.452 36 A CA 0.487 52.524 52.037 -0.000 0.000 1.120 36 A CB -1.553 17.447 19.000 -0.000 0.000 1.107 36 A HN 1.851 nan 8.150 nan 0.000 0.651 37 G N 0.232 109.031 108.800 -0.001 0.000 2.422 37 G HA2 -0.075 3.885 3.960 0.000 0.000 0.301 37 G HA3 -0.075 3.885 3.960 0.000 0.000 0.301 37 G C 0.719 175.619 174.900 -0.001 0.000 0.981 37 G CA 0.375 45.474 45.100 -0.001 0.000 0.994 37 G HN 1.491 nan 8.290 nan 0.000 0.514 38 G N -1.523 107.276 108.800 -0.001 0.000 2.414 38 G HA2 0.573 4.533 3.960 0.000 0.000 0.236 38 G HA3 0.573 4.533 3.960 0.000 0.000 0.236 38 G C 0.925 175.825 174.900 -0.001 0.000 1.293 38 G CA 0.570 45.670 45.100 -0.001 0.000 0.869 38 G HN 1.434 nan 8.290 nan 0.000 0.556 39 A N 3.108 125.927 122.820 -0.000 0.000 1.964 39 A HA 0.392 4.712 4.320 0.000 0.000 0.198 39 A C -0.523 177.061 177.584 -0.000 0.000 1.599 39 A CA 0.237 52.274 52.037 -0.000 0.000 0.968 39 A CB -0.145 18.855 19.000 -0.000 0.000 1.029 39 A HN 0.550 nan 8.150 nan 0.000 0.508 40 P HA 0.066 nan 4.420 nan 0.000 0.286 40 P C -0.403 176.897 177.300 -0.000 0.000 1.577 40 P CA 0.356 63.456 63.100 0.000 0.000 0.805 40 P CB -0.598 31.103 31.700 0.000 0.000 1.706 41 E N 0.795 120.994 120.200 -0.000 0.000 2.359 41 E HA 0.315 4.665 4.350 0.000 0.000 0.255 41 E C 0.416 177.016 176.600 -0.001 0.000 1.191 41 E CA -0.664 55.735 56.400 -0.001 0.000 0.952 41 E CB 0.471 30.170 29.700 -0.001 0.000 1.152 41 E HN 0.061 nan 8.360 nan 0.000 0.496 42 N N 0.590 119.289 118.700 -0.001 0.000 2.635 42 N HA 0.108 4.848 4.740 0.000 0.000 0.252 42 N C -2.392 173.117 175.510 -0.002 0.000 1.589 42 N CA -0.613 52.436 53.050 -0.001 0.000 0.828 42 N CB 1.159 39.645 38.487 -0.001 0.000 1.403 42 N HN 0.204 nan 8.380 nan 0.000 0.518 43 P HA -0.237 nan 4.420 nan 0.000 0.232 43 P C 1.443 178.741 177.300 -0.005 0.000 1.150 43 P CA 1.683 64.781 63.100 -0.003 0.000 0.911 43 P CB 0.105 31.803 31.700 -0.003 0.000 0.776 44 G N -1.627 107.170 108.800 -0.005 0.000 2.708 44 G HA2 -0.221 3.739 3.960 0.000 0.000 0.210 44 G HA3 -0.221 3.739 3.960 0.000 0.000 0.210 44 G C 1.561 176.457 174.900 -0.008 0.000 1.141 44 G CA 0.438 45.534 45.100 -0.007 0.000 0.788 44 G HN 0.306 nan 8.290 nan 0.000 0.531 45 R N -0.398 120.098 120.500 -0.006 0.000 2.121 45 R HA 0.280 4.620 4.340 0.000 0.000 0.206 45 R C 2.229 178.525 176.300 -0.007 0.000 1.094 45 R CA 0.062 56.158 56.100 -0.007 0.000 1.055 45 R CB -0.222 30.076 30.300 -0.004 0.000 0.964 45 R HN 0.289 nan 8.270 nan 0.000 0.473 46 I N 1.678 122.244 120.570 -0.006 0.000 2.530 46 I HA -0.273 3.897 4.170 0.000 0.000 0.257 46 I C 2.097 178.210 176.117 -0.007 0.000 1.179 46 I CA 1.425 62.722 61.300 -0.005 0.000 1.440 46 I CB -0.011 37.987 38.000 -0.004 0.000 1.087 46 I HN 0.224 nan 8.210 nan 0.000 0.440 47 K N 0.508 120.903 120.400 -0.008 0.000 2.062 47 K HA -0.160 4.160 4.320 0.000 0.000 0.205 47 K C 1.895 178.487 176.600 -0.013 0.000 1.051 47 K CA 1.121 57.402 56.287 -0.010 0.000 0.941 47 K CB 0.032 32.526 32.500 -0.010 0.000 0.719 47 K HN 0.282 nan 8.250 nan 0.000 0.440 48 E N 1.265 121.456 120.200 -0.015 0.000 2.047 48 E HA -0.174 4.176 4.350 0.000 0.000 0.191 48 E C 2.168 178.758 176.600 -0.017 0.000 0.987 48 E CA 0.850 57.239 56.400 -0.020 0.000 0.799 48 E CB -0.374 29.313 29.700 -0.022 0.000 0.752 48 E HN 0.338 nan 8.360 nan 0.000 0.449 49 L N 0.678 121.894 121.223 -0.012 0.000 2.137 49 L HA -0.252 4.088 4.340 0.000 0.000 0.213 49 L C 2.623 179.488 176.870 -0.009 0.000 1.085 49 L CA 1.374 56.208 54.840 -0.009 0.000 0.760 49 L CB -0.247 41.809 42.059 -0.006 0.000 0.893 49 L HN 0.092 nan 8.230 nan 0.000 0.434 50 R N -0.640 119.854 120.500 -0.010 0.000 2.075 50 R HA -0.072 4.268 4.340 0.000 0.000 0.226 50 R C 2.300 178.593 176.300 -0.011 0.000 1.114 50 R CA 0.762 56.856 56.100 -0.009 0.000 0.972 50 R CB -0.121 30.174 30.300 -0.008 0.000 0.869 50 R HN 0.306 nan 8.270 nan 0.000 0.437 51 K N 0.720 121.110 120.400 -0.016 0.000 2.057 51 K HA -0.040 4.280 4.320 0.000 0.000 0.206 51 K C 2.218 178.806 176.600 -0.020 0.000 1.050 51 K CA 1.256 57.531 56.287 -0.019 0.000 0.935 51 K CB -0.156 32.328 32.500 -0.026 0.000 0.715 51 K HN 0.105 nan 8.250 nan 0.000 0.439 52 A N 2.080 124.887 122.820 -0.022 0.000 1.851 52 A HA -0.189 4.131 4.320 0.000 0.000 0.216 52 A C 2.176 179.753 177.584 -0.011 0.000 1.195 52 A CA 1.481 53.506 52.037 -0.019 0.000 0.622 52 A CB -0.789 18.201 19.000 -0.017 0.000 0.831 52 A HN 0.189 nan 8.150 nan 0.000 0.444 53 I N -0.239 120.326 120.570 -0.009 0.000 2.194 53 I HA -0.366 3.804 4.170 0.000 0.000 0.246 53 I C 2.978 179.092 176.117 -0.005 0.000 1.093 53 I CA 1.173 62.470 61.300 -0.005 0.000 1.355 53 I CB -0.473 37.524 38.000 -0.005 0.000 1.046 53 I HN 0.420 nan 8.210 nan 0.000 0.413 54 A N 0.982 123.798 122.820 -0.007 0.000 1.851 54 A HA -0.244 4.076 4.320 0.000 0.000 0.216 54 A C 2.387 179.967 177.584 -0.006 0.000 1.195 54 A CA 1.796 53.829 52.037 -0.007 0.000 0.622 54 A CB -0.681 18.313 19.000 -0.009 0.000 0.831 54 A HN 0.301 nan 8.150 nan 0.000 0.444 55 R N -0.477 120.017 120.500 -0.009 0.000 2.094 55 R HA -0.148 4.192 4.340 0.000 0.000 0.239 55 R C 2.070 178.369 176.300 -0.002 0.000 1.137 55 R CA 1.922 58.018 56.100 -0.007 0.000 0.943 55 R CB -0.656 29.637 30.300 -0.012 0.000 0.850 55 R HN 0.616 nan 8.270 nan 0.000 0.433 56 I N 0.887 121.457 120.570 -0.001 0.000 2.194 56 I HA -0.336 3.834 4.170 0.000 0.000 0.246 56 I C 2.231 178.349 176.117 0.002 0.000 1.093 56 I CA 1.543 62.844 61.300 0.002 0.000 1.355 56 I CB -0.316 37.685 38.000 0.002 0.000 1.046 56 I HN 0.197 nan 8.210 nan 0.000 0.413 57 K N 0.202 120.602 120.400 0.000 0.000 2.057 57 K HA -0.110 4.210 4.320 0.000 0.000 0.206 57 K C 2.135 178.735 176.600 0.000 0.000 1.050 57 K CA 1.783 58.070 56.287 0.000 0.000 0.935 57 K CB -0.266 32.233 32.500 -0.001 0.000 0.715 57 K HN 0.284 nan 8.250 nan 0.000 0.439 58 T N 1.964 116.517 114.554 -0.000 0.000 2.720 58 T HA -0.128 4.222 4.350 0.000 0.000 0.268 58 T C 1.802 176.503 174.700 0.002 0.000 1.037 58 T CA 1.089 63.189 62.100 0.000 0.000 1.144 58 T CB -0.090 68.777 68.868 -0.001 0.000 0.864 58 T HN 0.060 nan 8.240 nan 0.000 0.444 59 I N 1.657 122.229 120.570 0.003 0.000 2.202 59 I HA -0.117 4.053 4.170 0.000 0.000 0.242 59 I C 2.524 178.644 176.117 0.004 0.000 1.091 59 I CA 1.318 62.620 61.300 0.004 0.000 1.368 59 I CB -1.462 36.542 38.000 0.007 0.000 1.058 59 I HN 0.390 nan 8.210 nan 0.000 0.410 60 Q N 0.533 120.335 119.800 0.003 0.000 2.308 60 Q HA -0.161 4.179 4.340 0.000 0.000 0.209 60 Q C 2.217 178.218 176.000 0.002 0.000 0.985 60 Q CA 1.510 57.315 55.803 0.003 0.000 0.881 60 Q CB -0.380 28.359 28.738 0.002 0.000 0.917 60 Q HN 0.649 nan 8.270 nan 0.000 0.443 61 G N 1.281 110.083 108.800 0.002 0.000 2.425 61 G HA2 -0.204 3.756 3.960 0.000 0.000 0.213 61 G HA3 -0.204 3.756 3.960 0.000 0.000 0.213 61 G C 1.081 175.982 174.900 0.002 0.000 1.201 61 G CA 0.399 45.500 45.100 0.002 0.000 0.799 61 G HN 0.294 nan 8.290 nan 0.000 0.534 62 E N 0.901 121.103 120.200 0.002 0.000 2.033 62 E HA -0.144 4.206 4.350 0.000 0.000 0.199 62 E C 2.104 178.706 176.600 0.003 0.000 1.011 62 E CA 1.183 57.585 56.400 0.003 0.000 0.815 62 E CB -0.169 29.533 29.700 0.004 0.000 0.755 62 E HN 0.309 nan 8.360 nan 0.000 0.451 63 E N -0.071 120.131 120.200 0.003 0.000 2.515 63 E HA -0.054 4.296 4.350 0.000 0.000 0.201 63 E C 1.092 177.693 176.600 0.003 0.000 1.071 63 E CA 0.792 57.194 56.400 0.003 0.000 0.880 63 E CB -0.123 29.580 29.700 0.004 0.000 0.828 63 E HN 0.502 nan 8.360 nan 0.000 0.540 64 G N 1.621 110.422 108.800 0.002 0.000 2.160 64 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 64 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 64 G C -0.341 174.561 174.900 0.002 0.000 1.008 64 G CA 0.530 45.631 45.100 0.002 0.000 0.724 64 G HN 0.403 nan 8.290 nan 0.000 0.514 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000