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 2xdj_1_E DATA FIRST_RESID 2 DATA SEQUENCE GSVEDRVTQL ERISNAHSQL LTQLQQQLSD NQSDIDSLRG QIQENQYQLN DATA SEQUENCE QVVERQKQIL LQIDSLS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 3 S N -0.929 114.769 115.700 -0.003 0.000 2.596 3 S HA 0.311 4.780 4.470 -0.000 0.000 0.260 3 S C 1.512 176.110 174.600 -0.003 0.000 1.336 3 S CA 0.174 58.372 58.200 -0.002 0.000 0.993 3 S CB 1.342 64.541 63.200 -0.003 0.000 0.923 3 S HN 1.037 nan 8.310 nan 0.000 0.567 4 V N 1.405 121.317 119.914 -0.002 0.000 2.407 4 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 4 V C 2.815 178.907 176.094 -0.004 0.000 1.055 4 V CA 2.317 64.615 62.300 -0.003 0.000 1.049 4 V CB -1.289 30.533 31.823 -0.002 0.000 0.662 4 V HN 1.065 nan 8.190 nan 0.000 0.455 5 E N 0.250 120.448 120.200 -0.004 0.000 2.058 5 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 5 E C 1.742 178.339 176.600 -0.006 0.000 0.997 5 E CA 1.919 58.316 56.400 -0.004 0.000 0.801 5 E CB -0.211 29.486 29.700 -0.004 0.000 0.746 5 E HN 0.633 nan 8.360 nan 0.000 0.450 6 D N 0.479 120.875 120.400 -0.006 0.000 2.097 6 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 6 D C 2.155 178.450 176.300 -0.008 0.000 0.984 6 D CA 0.756 54.752 54.000 -0.007 0.000 0.826 6 D CB -0.357 40.440 40.800 -0.006 0.000 0.973 6 D HN 0.214 nan 8.370 nan 0.000 0.460 7 R N 0.593 121.089 120.500 -0.007 0.000 2.117 7 R HA -0.104 4.236 4.340 -0.000 0.000 0.243 7 R C 2.349 178.643 176.300 -0.010 0.000 1.143 7 R CA 0.668 56.764 56.100 -0.008 0.000 0.968 7 R CB -0.366 29.931 30.300 -0.005 0.000 0.863 7 R HN 0.118 nan 8.270 nan 0.000 0.444 8 V N -0.026 119.883 119.914 -0.009 0.000 2.379 8 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 8 V C 2.151 178.236 176.094 -0.014 0.000 1.044 8 V CA 1.919 64.213 62.300 -0.010 0.000 1.036 8 V CB -0.330 31.489 31.823 -0.007 0.000 0.664 8 V HN 0.362 nan 8.190 nan 0.000 0.453 9 T N -0.698 113.848 114.554 -0.014 0.000 2.777 9 T HA -0.241 4.109 4.350 -0.000 0.000 0.266 9 T C 1.935 176.621 174.700 -0.022 0.000 1.040 9 T CA 1.864 63.954 62.100 -0.016 0.000 1.141 9 T CB -0.156 68.704 68.868 -0.013 0.000 0.868 9 T HN 0.434 nan 8.240 nan 0.000 0.444 10 Q N 0.767 120.554 119.800 -0.022 0.000 2.079 10 Q HA 0.056 4.396 4.340 -0.000 0.000 0.200 10 Q C 2.074 178.049 176.000 -0.042 0.000 0.974 10 Q CA 1.392 57.177 55.803 -0.029 0.000 0.840 10 Q CB -0.633 28.092 28.738 -0.022 0.000 0.898 10 Q HN 0.489 nan 8.270 nan 0.000 0.430 11 L N 0.153 121.355 121.223 -0.036 0.000 2.083 11 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 11 L C 2.295 179.130 176.870 -0.058 0.000 1.083 11 L CA 1.639 56.452 54.840 -0.045 0.000 0.752 11 L CB -0.344 41.700 42.059 -0.024 0.000 0.899 11 L HN 0.335 nan 8.230 nan 0.000 0.433 12 E N -0.409 119.766 120.200 -0.043 0.000 2.110 12 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 12 E C 2.230 178.797 176.600 -0.055 0.000 0.988 12 E CA 1.078 57.454 56.400 -0.041 0.000 0.804 12 E CB -0.083 29.601 29.700 -0.026 0.000 0.745 12 E HN 0.393 nan 8.360 nan 0.000 0.458 13 R N 1.242 121.708 120.500 -0.058 0.000 2.066 13 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 13 R C 2.197 178.432 176.300 -0.108 0.000 1.131 13 R CA 1.384 57.446 56.100 -0.063 0.000 0.955 13 R CB -0.393 29.879 30.300 -0.047 0.000 0.851 13 R HN 0.112 nan 8.270 nan 0.000 0.432 14 I N 1.076 121.557 120.570 -0.149 0.000 2.226 14 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 14 I C 2.708 178.551 176.117 -0.457 0.000 1.100 14 I CA 1.471 62.591 61.300 -0.300 0.000 1.374 14 I CB -0.401 37.427 38.000 -0.287 0.000 1.057 14 I HN 0.313 nan 8.210 nan 0.000 0.413 15 S N 0.830 116.374 115.700 -0.260 0.000 2.370 15 S HA -0.259 4.210 4.470 -0.000 0.000 0.226 15 S C 2.019 176.578 174.600 -0.068 0.000 1.033 15 S CA 1.997 60.110 58.200 -0.145 0.000 1.011 15 S CB -0.566 62.603 63.200 -0.052 0.000 0.852 15 S HN 0.500 nan 8.310 nan 0.000 0.457 16 N N 0.796 119.458 118.700 -0.064 0.000 2.069 16 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 16 N C 1.937 177.435 175.510 -0.020 0.000 1.031 16 N CA 1.470 54.502 53.050 -0.030 0.000 0.852 16 N CB -0.453 38.017 38.487 -0.029 0.000 1.018 16 N HN 0.481 nan 8.380 nan 0.000 0.423 17 A N 0.643 123.428 122.820 -0.058 0.000 1.908 17 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 17 A C 1.859 179.493 177.584 0.084 0.000 1.181 17 A CA 1.463 53.491 52.037 -0.015 0.000 0.627 17 A CB -1.116 17.858 19.000 -0.043 0.000 0.818 17 A HN 0.578 nan 8.150 nan 0.000 0.445 18 H N -0.647 118.423 119.070 -0.000 0.000 2.357 18 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 18 H C 2.592 177.920 175.328 -0.000 0.000 1.082 18 H CA 0.907 56.955 56.048 -0.000 0.000 1.342 18 H CB 0.096 29.858 29.762 -0.000 0.000 1.389 18 H HN 0.524 nan 8.280 nan 0.000 0.511 19 S N 0.918 116.694 115.700 0.127 0.000 2.370 19 S HA -0.221 4.248 4.470 -0.000 0.000 0.226 19 S C 2.017 176.646 174.600 0.048 0.000 1.033 19 S CA 1.293 59.533 58.200 0.066 0.000 1.011 19 S CB -0.239 62.985 63.200 0.040 0.000 0.852 19 S HN 0.491 nan 8.310 nan 0.000 0.457 20 Q N 0.169 119.996 119.800 0.045 0.000 2.050 20 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 20 Q C 2.292 178.312 176.000 0.034 0.000 0.980 20 Q CA 1.090 56.913 55.803 0.032 0.000 0.840 20 Q CB -0.389 28.365 28.738 0.027 0.000 0.898 20 Q HN 0.350 nan 8.270 nan 0.000 0.424 21 L N 0.803 122.056 121.223 0.050 0.000 2.083 21 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 21 L C 1.978 178.860 176.870 0.020 0.000 1.083 21 L CA 1.446 56.308 54.840 0.037 0.000 0.752 21 L CB -0.498 41.592 42.059 0.051 0.000 0.899 21 L HN 0.203 nan 8.230 nan 0.000 0.433 22 L N -1.275 119.962 121.223 0.023 0.000 2.046 22 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 22 L C 2.302 179.176 176.870 0.007 0.000 1.077 22 L CA 1.860 56.705 54.840 0.008 0.000 0.747 22 L CB -0.759 41.309 42.059 0.014 0.000 0.896 22 L HN 0.289 nan 8.230 nan 0.000 0.432 23 T N -1.180 113.382 114.554 0.013 0.000 2.746 23 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 23 T C 1.844 176.548 174.700 0.007 0.000 1.039 23 T CA 1.311 63.417 62.100 0.009 0.000 1.142 23 T CB -0.156 68.719 68.868 0.011 0.000 0.866 23 T HN 0.379 nan 8.240 nan 0.000 0.444 24 Q N 0.313 120.118 119.800 0.008 0.000 2.079 24 Q HA 0.061 4.401 4.340 -0.000 0.000 0.200 24 Q C 2.409 178.411 176.000 0.003 0.000 0.974 24 Q CA 1.054 56.861 55.803 0.006 0.000 0.840 24 Q CB -0.329 28.413 28.738 0.008 0.000 0.898 24 Q HN 0.458 nan 8.270 nan 0.000 0.430 25 L N 0.320 121.543 121.223 0.001 0.000 2.141 25 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 25 L C 2.347 179.215 176.870 -0.003 0.000 1.094 25 L CA 1.098 55.936 54.840 -0.003 0.000 0.763 25 L CB -0.405 41.649 42.059 -0.008 0.000 0.908 25 L HN 0.307 nan 8.230 nan 0.000 0.437 26 Q N -0.338 119.461 119.800 -0.002 0.000 2.096 26 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 26 Q C 2.230 178.229 176.000 -0.001 0.000 0.982 26 Q CA 1.830 57.632 55.803 -0.002 0.000 0.850 26 Q CB -0.116 28.622 28.738 -0.001 0.000 0.901 26 Q HN 0.325 nan 8.270 nan 0.000 0.422 27 Q N 0.801 120.601 119.800 -0.000 0.000 2.084 27 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 27 Q C 1.744 177.744 176.000 -0.001 0.000 0.978 27 Q CA 1.789 57.592 55.803 0.000 0.000 0.844 27 Q CB 0.041 28.780 28.738 0.001 0.000 0.898 27 Q HN 0.387 nan 8.270 nan 0.000 0.426 28 Q N -0.724 119.076 119.800 -0.001 0.000 2.172 28 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 28 Q C 1.928 177.926 176.000 -0.002 0.000 0.964 28 Q CA 1.034 56.836 55.803 -0.001 0.000 0.855 28 Q CB -0.110 28.627 28.738 -0.001 0.000 0.918 28 Q HN 0.365 nan 8.270 nan 0.000 0.444 29 L N 0.317 121.538 121.223 -0.003 0.000 2.056 29 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 29 L C 2.003 178.871 176.870 -0.003 0.000 1.078 29 L CA 1.813 56.651 54.840 -0.003 0.000 0.749 29 L CB -0.544 41.512 42.059 -0.004 0.000 0.901 29 L HN -0.010 nan 8.230 nan 0.000 0.433 30 S N -0.074 115.624 115.700 -0.002 0.000 2.370 30 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 30 S C 1.583 176.182 174.600 -0.002 0.000 1.033 30 S CA 1.337 59.536 58.200 -0.002 0.000 1.011 30 S CB -0.633 62.566 63.200 -0.002 0.000 0.852 30 S HN 0.540 nan 8.310 nan 0.000 0.457 31 D N 1.787 122.186 120.400 -0.002 0.000 2.104 31 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 31 D C 1.745 178.044 176.300 -0.002 0.000 0.994 31 D CA 0.936 54.935 54.000 -0.001 0.000 0.830 31 D CB -0.589 40.210 40.800 -0.001 0.000 0.959 31 D HN 0.249 nan 8.370 nan 0.000 0.452 32 N N 0.680 119.379 118.700 -0.002 0.000 2.188 32 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 32 N C 1.832 177.341 175.510 -0.002 0.000 1.018 32 N CA 0.671 53.720 53.050 -0.002 0.000 0.858 32 N CB -0.216 38.269 38.487 -0.002 0.000 0.989 32 N HN 0.404 nan 8.380 nan 0.000 0.426 33 Q N 0.220 120.018 119.800 -0.002 0.000 2.016 33 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 33 Q C 2.100 178.098 176.000 -0.002 0.000 0.978 33 Q CA 1.440 57.242 55.803 -0.002 0.000 0.833 33 Q CB -0.117 28.619 28.738 -0.002 0.000 0.895 33 Q HN 0.236 nan 8.270 nan 0.000 0.427 34 S N 1.171 116.870 115.700 -0.002 0.000 2.365 34 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 34 S C 1.441 176.039 174.600 -0.003 0.000 1.039 34 S CA 1.562 59.760 58.200 -0.003 0.000 1.033 34 S CB -0.401 62.797 63.200 -0.003 0.000 0.887 34 S HN 0.348 nan 8.310 nan 0.000 0.447 35 D N 1.159 121.558 120.400 -0.002 0.000 2.084 35 D HA -0.061 4.579 4.640 -0.000 0.000 0.194 35 D C 1.999 178.298 176.300 -0.002 0.000 0.990 35 D CA 0.791 54.790 54.000 -0.002 0.000 0.826 35 D CB -0.326 40.473 40.800 -0.001 0.000 0.971 35 D HN 0.215 nan 8.370 nan 0.000 0.453 36 I N 1.857 122.426 120.570 -0.001 0.000 2.151 36 I HA -0.249 3.920 4.170 -0.000 0.000 0.243 36 I C 1.781 177.897 176.117 -0.001 0.000 1.080 36 I CA 1.502 62.801 61.300 -0.001 0.000 1.339 36 I CB -0.911 37.089 38.000 -0.001 0.000 1.039 36 I HN -0.019 nan 8.210 nan 0.000 0.409 37 D N -0.232 120.166 120.400 -0.002 0.000 2.144 37 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 37 D C 2.348 178.645 176.300 -0.004 0.000 0.978 37 D CA 1.370 55.368 54.000 -0.003 0.000 0.833 37 D CB -0.179 40.618 40.800 -0.004 0.000 0.961 37 D HN 0.233 nan 8.370 nan 0.000 0.470 38 S N 0.087 115.784 115.700 -0.004 0.000 2.356 38 S HA -0.099 4.370 4.470 -0.000 0.000 0.223 38 S C 2.093 176.691 174.600 -0.004 0.000 1.032 38 S CA 0.730 58.927 58.200 -0.005 0.000 1.005 38 S CB -0.290 62.907 63.200 -0.004 0.000 0.867 38 S HN 0.191 nan 8.310 nan 0.000 0.449 39 L N 0.704 121.926 121.223 -0.002 0.000 2.093 39 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 39 L C 3.013 179.883 176.870 0.001 0.000 1.085 39 L CA 1.223 56.063 54.840 0.000 0.000 0.755 39 L CB -0.606 41.454 42.059 0.001 0.000 0.904 39 L HN 0.297 nan 8.230 nan 0.000 0.435 40 R N 0.258 120.758 120.500 0.001 0.000 2.094 40 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 40 R C 2.405 178.705 176.300 0.000 0.000 1.137 40 R CA 1.586 57.687 56.100 0.002 0.000 0.943 40 R CB -0.946 29.355 30.300 0.000 0.000 0.850 40 R HN 0.459 nan 8.270 nan 0.000 0.433 41 G N 0.618 109.415 108.800 -0.004 0.000 2.476 41 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.218 41 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.218 41 G C 1.320 176.216 174.900 -0.008 0.000 1.164 41 G CA 0.923 46.018 45.100 -0.010 0.000 0.768 41 G HN 0.398 nan 8.290 nan 0.000 0.560 42 Q N -0.340 119.458 119.800 -0.003 0.000 2.079 42 Q HA -0.011 4.328 4.340 -0.000 0.000 0.200 42 Q C 2.458 178.464 176.000 0.010 0.000 0.974 42 Q CA 1.276 57.079 55.803 0.001 0.000 0.840 42 Q CB -0.218 28.521 28.738 0.002 0.000 0.898 42 Q HN 0.540 nan 8.270 nan 0.000 0.430 43 I N 0.319 120.896 120.570 0.011 0.000 2.394 43 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 43 I C 2.016 178.151 176.117 0.029 0.000 1.136 43 I CA 1.262 62.573 61.300 0.019 0.000 1.425 43 I CB 0.044 38.053 38.000 0.015 0.000 1.079 43 I HN 0.304 nan 8.210 nan 0.000 0.425 44 Q N 0.258 120.073 119.800 0.025 0.000 2.084 44 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 44 Q C 2.056 178.093 176.000 0.061 0.000 0.978 44 Q CA 1.639 57.464 55.803 0.038 0.000 0.844 44 Q CB -0.174 28.576 28.738 0.020 0.000 0.898 44 Q HN 0.590 nan 8.270 nan 0.000 0.426 45 E N 0.545 120.765 120.200 0.032 0.000 2.106 45 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 45 E C 1.699 178.363 176.600 0.107 0.000 0.984 45 E CA 0.636 57.060 56.400 0.040 0.000 0.806 45 E CB -0.084 29.605 29.700 -0.017 0.000 0.750 45 E HN 0.374 nan 8.360 nan 0.000 0.458 46 N N 1.194 119.937 118.700 0.072 0.000 2.166 46 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 46 N C 1.892 177.448 175.510 0.076 0.000 1.019 46 N CA 1.018 54.108 53.050 0.067 0.000 0.856 46 N CB -0.306 38.205 38.487 0.039 0.000 0.993 46 N HN 0.157 nan 8.380 nan 0.000 0.426 47 Q N 0.185 120.033 119.800 0.079 0.000 2.119 47 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 47 Q C 1.971 178.024 176.000 0.089 0.000 0.972 47 Q CA 1.199 57.042 55.803 0.067 0.000 0.847 47 Q CB -0.509 28.265 28.738 0.059 0.000 0.903 47 Q HN 0.541 nan 8.270 nan 0.000 0.433 48 Y N 0.231 120.531 120.300 -0.000 0.000 2.181 48 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 48 Y C 2.300 178.200 175.900 -0.000 0.000 1.146 48 Y CA 2.136 60.236 58.100 -0.000 0.000 1.164 48 Y CB -0.097 38.362 38.460 -0.000 0.000 0.982 48 Y HN 0.240 nan 8.280 nan 0.000 0.515 49 Q N -0.288 119.622 119.800 0.185 0.000 2.050 49 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 49 Q C 2.219 178.202 176.000 -0.029 0.000 0.980 49 Q CA 1.635 57.476 55.803 0.064 0.000 0.840 49 Q CB -0.304 28.504 28.738 0.118 0.000 0.898 49 Q HN 0.545 nan 8.270 nan 0.000 0.424 50 L N 1.460 122.679 121.223 -0.006 0.000 2.043 50 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 50 L C 1.630 178.466 176.870 -0.057 0.000 1.075 50 L CA 1.823 56.649 54.840 -0.022 0.000 0.752 50 L CB -0.742 41.314 42.059 -0.004 0.000 0.891 50 L HN 0.261 nan 8.230 nan 0.000 0.432 51 N N -0.452 118.195 118.700 -0.089 0.000 2.137 51 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 51 N C 1.824 177.247 175.510 -0.145 0.000 1.017 51 N CA 1.569 54.547 53.050 -0.119 0.000 0.859 51 N CB -0.313 38.084 38.487 -0.150 0.000 1.002 51 N HN 0.578 nan 8.380 nan 0.000 0.428 52 Q N -0.023 119.658 119.800 -0.198 0.000 2.119 52 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 52 Q C 2.018 177.965 176.000 -0.089 0.000 0.972 52 Q CA 0.754 56.458 55.803 -0.165 0.000 0.847 52 Q CB 0.106 28.730 28.738 -0.189 0.000 0.903 52 Q HN 0.155 nan 8.270 nan 0.000 0.433 53 V N 0.066 119.939 119.914 -0.068 0.000 2.358 53 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 53 V C 2.199 178.272 176.094 -0.036 0.000 1.047 53 V CA 1.242 63.518 62.300 -0.039 0.000 1.035 53 V CB -0.364 31.444 31.823 -0.025 0.000 0.658 53 V HN 0.181 nan 8.190 nan 0.000 0.452 54 V N 0.215 120.104 119.914 -0.041 0.000 2.255 54 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 54 V C 2.548 178.621 176.094 -0.035 0.000 1.051 54 V CA 2.510 64.789 62.300 -0.035 0.000 1.018 54 V CB -0.624 31.178 31.823 -0.035 0.000 0.641 54 V HN 0.642 nan 8.190 nan 0.000 0.445 55 E N 0.313 120.485 120.200 -0.046 0.000 2.110 55 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 55 E C 2.321 178.902 176.600 -0.032 0.000 0.988 55 E CA 1.457 57.833 56.400 -0.040 0.000 0.804 55 E CB -0.299 29.371 29.700 -0.050 0.000 0.745 55 E HN 0.457 nan 8.360 nan 0.000 0.458 56 R N -0.111 120.369 120.500 -0.033 0.000 2.096 56 R HA -0.138 4.201 4.340 -0.000 0.000 0.235 56 R C 2.334 178.623 176.300 -0.018 0.000 1.127 56 R CA 1.713 57.799 56.100 -0.024 0.000 0.968 56 R CB -0.070 30.216 30.300 -0.022 0.000 0.861 56 R HN 0.307 nan 8.270 nan 0.000 0.440 57 Q N 0.116 119.905 119.800 -0.019 0.000 2.124 57 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 57 Q C 1.964 177.956 176.000 -0.013 0.000 0.977 57 Q CA 1.723 57.518 55.803 -0.014 0.000 0.850 57 Q CB 0.027 28.757 28.738 -0.014 0.000 0.901 57 Q HN 0.345 nan 8.270 nan 0.000 0.429 58 K N 0.617 121.008 120.400 -0.015 0.000 2.057 58 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 58 K C 2.125 178.717 176.600 -0.012 0.000 1.049 58 K CA 1.353 57.632 56.287 -0.013 0.000 0.931 58 K CB -0.067 32.424 32.500 -0.015 0.000 0.714 58 K HN 0.265 nan 8.250 nan 0.000 0.440 59 Q N 0.584 120.376 119.800 -0.013 0.000 2.079 59 Q HA -0.098 4.241 4.340 -0.000 0.000 0.200 59 Q C 2.183 178.178 176.000 -0.009 0.000 0.974 59 Q CA 1.141 56.937 55.803 -0.011 0.000 0.840 59 Q CB -0.142 28.589 28.738 -0.012 0.000 0.898 59 Q HN 0.317 nan 8.270 nan 0.000 0.430 60 I N 0.595 121.160 120.570 -0.009 0.000 2.208 60 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 60 I C 2.131 178.244 176.117 -0.006 0.000 1.097 60 I CA 1.100 62.395 61.300 -0.007 0.000 1.363 60 I CB -0.165 37.831 38.000 -0.007 0.000 1.051 60 I HN 0.206 nan 8.210 nan 0.000 0.413 61 L N -0.033 121.186 121.223 -0.007 0.000 2.046 61 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 61 L C 2.475 179.342 176.870 -0.005 0.000 1.077 61 L CA 1.424 56.261 54.840 -0.006 0.000 0.747 61 L CB -0.425 41.630 42.059 -0.007 0.000 0.896 61 L HN 0.254 nan 8.230 nan 0.000 0.432 62 L N -1.132 120.087 121.223 -0.006 0.000 2.083 62 L HA -0.231 4.108 4.340 -0.000 0.000 0.209 62 L C 2.654 179.521 176.870 -0.004 0.000 1.083 62 L CA 1.192 56.029 54.840 -0.005 0.000 0.752 62 L CB -0.522 41.534 42.059 -0.006 0.000 0.899 62 L HN 0.361 nan 8.230 nan 0.000 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