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 2otl_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 0.000 174.529 174.700 -0.284 0.000 1.109 1 T CA 0.000 61.955 62.100 -0.242 0.000 1.349 1 T CB 0.000 68.811 68.868 -0.094 0.000 0.612 2 V N 2.128 121.958 119.914 -0.140 0.000 2.970 2 V HA 0.390 4.510 4.120 0.000 0.000 0.260 2 V C 0.814 176.873 176.094 -0.057 0.000 1.100 2 V CA 0.945 63.213 62.300 -0.054 0.000 1.122 2 V CB -0.283 31.527 31.823 -0.021 0.000 0.721 2 V HN 0.502 nan 8.190 nan 0.000 0.483 3 L N 0.164 121.289 121.223 -0.163 0.000 2.381 3 L HA 0.631 4.971 4.340 0.000 0.000 0.274 3 L C -0.803 175.934 176.870 -0.221 0.000 0.988 3 L CA -0.513 54.270 54.840 -0.095 0.000 0.824 3 L CB 1.523 43.550 42.059 -0.052 0.000 1.263 3 L HN 0.204 nan 8.230 nan 0.000 0.410 4 H N 2.314 121.384 119.070 -0.000 0.000 2.573 4 H HA 0.450 5.006 4.556 -0.000 0.000 0.351 4 H C 1.029 176.357 175.328 -0.000 0.000 1.163 4 H CA -0.528 55.520 56.048 -0.000 0.000 1.205 4 H CB 1.778 31.540 29.762 -0.000 0.000 1.605 4 H HN 0.389 nan 8.280 nan 0.000 0.525 5 V N 1.068 121.056 119.914 0.124 0.000 2.332 5 V HA -0.312 3.808 4.120 0.000 0.000 0.248 5 V C 2.423 178.554 176.094 0.062 0.000 1.055 5 V CA 2.287 64.627 62.300 0.066 0.000 1.038 5 V CB -0.482 31.371 31.823 0.051 0.000 0.651 5 V HN 0.802 nan 8.190 nan 0.000 0.450 6 Q N 0.218 120.061 119.800 0.072 0.000 2.061 6 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 6 Q C 2.234 178.256 176.000 0.036 0.000 0.984 6 Q CA 2.393 58.219 55.803 0.038 0.000 0.846 6 Q CB -0.159 28.588 28.738 0.015 0.000 0.902 6 Q HN 0.767 nan 8.270 nan 0.000 0.421 7 E N 0.167 120.402 120.200 0.058 0.000 2.150 7 E HA -0.162 4.188 4.350 0.000 0.000 0.193 7 E C 2.068 178.691 176.600 0.038 0.000 0.985 7 E CA 1.177 57.607 56.400 0.049 0.000 0.814 7 E CB -0.100 29.646 29.700 0.077 0.000 0.752 7 E HN 0.476 nan 8.360 nan 0.000 0.466 8 I N 0.920 121.515 120.570 0.041 0.000 2.202 8 I HA -0.257 3.913 4.170 0.000 0.000 0.242 8 I C 2.470 178.598 176.117 0.019 0.000 1.091 8 I CA 1.148 62.464 61.300 0.026 0.000 1.368 8 I CB -0.232 37.781 38.000 0.022 0.000 1.058 8 I HN 0.026 nan 8.210 nan 0.000 0.410 9 R N 0.561 121.073 120.500 0.020 0.000 2.120 9 R HA -0.152 4.188 4.340 0.000 0.000 0.234 9 R C 1.743 178.050 176.300 0.011 0.000 1.123 9 R CA 1.251 57.360 56.100 0.014 0.000 0.975 9 R CB -0.330 29.978 30.300 0.014 0.000 0.866 9 R HN 0.367 nan 8.270 nan 0.000 0.446 10 D N 0.583 120.991 120.400 0.013 0.000 2.178 10 D HA -0.085 4.555 4.640 0.000 0.000 0.201 10 D C 1.022 177.327 176.300 0.009 0.000 0.980 10 D CA 0.987 54.992 54.000 0.009 0.000 0.842 10 D CB 0.019 40.824 40.800 0.009 0.000 0.948 10 D HN 0.175 nan 8.370 nan 0.000 0.472 11 M N -0.209 119.397 119.600 0.010 0.000 2.131 11 M HA 0.022 4.502 4.480 0.000 0.000 0.283 11 M C 0.931 177.235 176.300 0.007 0.000 1.225 11 M CA 0.596 55.901 55.300 0.009 0.000 1.153 11 M CB 0.365 32.970 32.600 0.010 0.000 1.380 11 M HN -0.229 nan 8.290 nan 0.000 0.458 12 T N -0.430 114.127 114.554 0.005 0.000 2.945 12 T HA 0.293 4.643 4.350 0.000 0.000 0.286 12 T C -1.921 172.781 174.700 0.004 0.000 1.025 12 T CA -2.064 60.039 62.100 0.004 0.000 1.039 12 T CB 1.353 70.223 68.868 0.004 0.000 1.068 12 T HN 0.330 nan 8.240 nan 0.000 0.497 13 P HA -0.128 nan 4.420 nan 0.000 0.218 13 P C 0.992 178.294 177.300 0.003 0.000 1.154 13 P CA 1.371 64.473 63.100 0.003 0.000 0.872 13 P CB 0.076 31.778 31.700 0.003 0.000 0.790 14 A N -0.825 121.996 122.820 0.003 0.000 2.066 14 A HA -0.156 4.164 4.320 0.000 0.000 0.218 14 A C 2.042 179.628 177.584 0.003 0.000 1.157 14 A CA 1.266 53.305 52.037 0.002 0.000 0.670 14 A CB -0.837 18.164 19.000 0.002 0.000 0.804 14 A HN 0.202 nan 8.150 nan 0.000 0.453 15 E N -0.486 119.716 120.200 0.004 0.000 2.122 15 E HA -0.069 4.281 4.350 0.000 0.000 0.190 15 E C 2.238 178.841 176.600 0.004 0.000 0.977 15 E CA 0.439 56.842 56.400 0.004 0.000 0.820 15 E CB -0.064 29.639 29.700 0.005 0.000 0.770 15 E HN 0.517 nan 8.360 nan 0.000 0.462 16 R N 0.981 121.484 120.500 0.005 0.000 2.075 16 R HA -0.096 4.244 4.340 0.000 0.000 0.232 16 R C 2.118 178.420 176.300 0.003 0.000 1.126 16 R CA 1.066 57.168 56.100 0.004 0.000 0.963 16 R CB -0.142 30.161 30.300 0.004 0.000 0.858 16 R HN 0.200 nan 8.270 nan 0.000 0.435 17 E N 0.480 120.682 120.200 0.002 0.000 2.153 17 E HA -0.157 4.193 4.350 0.000 0.000 0.194 17 E C 1.939 178.540 176.600 0.001 0.000 0.988 17 E CA 1.055 57.456 56.400 0.002 0.000 0.811 17 E CB -0.013 29.688 29.700 0.002 0.000 0.746 17 E HN 0.348 nan 8.360 nan 0.000 0.466 18 A N 1.163 123.984 122.820 0.002 0.000 1.929 18 A HA -0.176 4.144 4.320 0.000 0.000 0.216 18 A C 2.021 179.606 177.584 0.002 0.000 1.176 18 A CA 1.384 53.422 52.037 0.002 0.000 0.628 18 A CB -0.193 18.808 19.000 0.002 0.000 0.816 18 A HN 0.086 nan 8.150 nan 0.000 0.444 19 E N -0.475 119.727 120.200 0.002 0.000 2.208 19 E HA -0.076 4.274 4.350 0.000 0.000 0.193 19 E C 1.684 178.285 176.600 0.000 0.000 0.988 19 E CA 0.619 57.020 56.400 0.002 0.000 0.828 19 E CB -0.294 29.408 29.700 0.004 0.000 0.763 19 E HN 0.386 nan 8.360 nan 0.000 0.478 20 L N 0.933 122.156 121.223 0.000 0.000 1.994 20 L HA -0.130 4.210 4.340 0.000 0.000 0.208 20 L C 1.552 178.421 176.870 -0.001 0.000 1.071 20 L CA 2.041 56.881 54.840 -0.001 0.000 0.745 20 L CB -0.495 41.563 42.059 -0.000 0.000 0.892 20 L HN 0.128 nan 8.230 nan 0.000 0.431 21 D N -0.742 119.658 120.400 -0.000 0.000 2.310 21 D HA -0.163 4.477 4.640 0.000 0.000 0.212 21 D C 1.330 177.629 176.300 -0.001 0.000 0.965 21 D CA 0.922 54.922 54.000 -0.001 0.000 0.879 21 D CB 0.144 40.944 40.800 -0.000 0.000 0.921 21 D HN 0.494 nan 8.370 nan 0.000 0.510 22 D N 0.231 120.631 120.400 -0.001 0.000 2.149 22 D HA 0.009 4.649 4.640 0.000 0.000 0.206 22 D C 2.442 178.741 176.300 -0.002 0.000 0.967 22 D CA 0.211 54.210 54.000 -0.001 0.000 0.848 22 D CB 0.218 41.018 40.800 0.000 0.000 0.998 22 D HN 0.213 nan 8.370 nan 0.000 0.474 23 L N 0.871 122.092 121.223 -0.003 0.000 2.056 23 L HA -0.120 4.220 4.340 0.000 0.000 0.207 23 L C 2.457 179.324 176.870 -0.004 0.000 1.078 23 L CA 0.970 55.807 54.840 -0.004 0.000 0.749 23 L CB -0.228 41.827 42.059 -0.006 0.000 0.901 23 L HN -0.080 nan 8.230 nan 0.000 0.433 24 K N -0.373 120.025 120.400 -0.003 0.000 2.044 24 K HA -0.172 4.148 4.320 0.000 0.000 0.210 24 K C 2.098 178.696 176.600 -0.003 0.000 1.049 24 K CA 2.007 58.292 56.287 -0.003 0.000 0.927 24 K CB -0.381 32.118 32.500 -0.002 0.000 0.713 24 K HN 0.284 nan 8.250 nan 0.000 0.443 25 T N 0.925 115.478 114.554 -0.002 0.000 2.746 25 T HA -0.178 4.172 4.350 0.000 0.000 0.267 25 T C 1.775 176.474 174.700 -0.002 0.000 1.039 25 T CA 1.389 63.488 62.100 -0.002 0.000 1.142 25 T CB -0.132 68.735 68.868 -0.001 0.000 0.866 25 T HN 0.376 nan 8.240 nan 0.000 0.444 26 E N 0.368 120.566 120.200 -0.003 0.000 2.051 26 E HA -0.149 4.201 4.350 0.000 0.000 0.192 26 E C 2.173 178.771 176.600 -0.004 0.000 0.991 26 E CA 0.888 57.286 56.400 -0.003 0.000 0.799 26 E CB -0.178 29.519 29.700 -0.004 0.000 0.748 26 E HN 0.254 nan 8.360 nan 0.000 0.449 27 L N 0.811 122.032 121.223 -0.004 0.000 2.046 27 L HA -0.157 4.183 4.340 0.000 0.000 0.208 27 L C 2.300 179.167 176.870 -0.004 0.000 1.077 27 L CA 1.370 56.207 54.840 -0.005 0.000 0.747 27 L CB -0.638 41.418 42.059 -0.005 0.000 0.896 27 L HN 0.268 nan 8.230 nan 0.000 0.432 28 L N -0.011 121.210 121.223 -0.003 0.000 2.017 28 L HA -0.212 4.128 4.340 0.000 0.000 0.208 28 L C 2.154 179.022 176.870 -0.002 0.000 1.073 28 L CA 1.790 56.629 54.840 -0.003 0.000 0.745 28 L CB -0.924 41.133 42.059 -0.002 0.000 0.894 28 L HN 0.396 nan 8.230 nan 0.000 0.432 29 N N -0.282 118.416 118.700 -0.002 0.000 2.396 29 N HA -0.049 4.691 4.740 0.000 0.000 0.180 29 N C 1.719 177.228 175.510 -0.002 0.000 1.028 29 N CA 1.103 54.152 53.050 -0.002 0.000 0.893 29 N CB -0.243 38.243 38.487 -0.002 0.000 0.967 29 N HN 0.514 nan 8.380 nan 0.000 0.440 30 A N 1.667 124.486 122.820 -0.003 0.000 1.872 30 A HA -0.031 4.289 4.320 0.000 0.000 0.214 30 A C 2.251 179.834 177.584 -0.003 0.000 1.187 30 A CA 0.780 52.815 52.037 -0.003 0.000 0.614 30 A CB -0.294 18.703 19.000 -0.004 0.000 0.826 30 A HN 0.152 nan 8.150 nan 0.000 0.442 31 R N -0.314 120.184 120.500 -0.003 0.000 2.096 31 R HA -0.086 4.254 4.340 0.000 0.000 0.235 31 R C 2.431 178.730 176.300 -0.002 0.000 1.127 31 R CA 1.161 57.260 56.100 -0.003 0.000 0.968 31 R CB -0.487 29.812 30.300 -0.003 0.000 0.861 31 R HN 0.507 nan 8.270 nan 0.000 0.440 32 A N 0.760 123.578 122.820 -0.002 0.000 1.908 32 A HA -0.124 4.196 4.320 0.000 0.000 0.218 32 A C 2.345 179.928 177.584 -0.002 0.000 1.181 32 A CA 1.440 53.476 52.037 -0.002 0.000 0.627 32 A CB -0.494 18.505 19.000 -0.002 0.000 0.818 32 A HN 0.126 nan 8.150 nan 0.000 0.445 33 V N -0.160 119.753 119.914 -0.002 0.000 2.515 33 V HA -0.268 3.852 4.120 0.000 0.000 0.250 33 V C 2.649 178.742 176.094 -0.002 0.000 1.058 33 V CA 2.181 64.480 62.300 -0.002 0.000 1.064 33 V CB -0.681 31.141 31.823 -0.002 0.000 0.675 33 V HN 0.771 nan 8.190 nan 0.000 0.461 34 Q N -0.198 119.601 119.800 -0.002 0.000 2.172 34 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 34 Q C 2.232 178.231 176.000 -0.002 0.000 0.964 34 Q CA 1.437 57.239 55.803 -0.002 0.000 0.855 34 Q CB -0.184 28.552 28.738 -0.002 0.000 0.918 34 Q HN 0.635 nan 8.270 nan 0.000 0.444 35 A N 0.520 123.339 122.820 -0.002 0.000 1.972 35 A HA -0.006 4.314 4.320 0.000 0.000 0.219 35 A C 1.935 179.518 177.584 -0.001 0.000 1.169 35 A CA 1.405 53.441 52.037 -0.001 0.000 0.635 35 A CB -0.483 18.516 19.000 -0.001 0.000 0.810 35 A HN 0.441 nan 8.150 nan 0.000 0.446 36 A N -1.273 121.546 122.820 -0.001 0.000 2.411 36 A HA 0.448 4.768 4.320 0.000 0.000 0.251 36 A C 1.603 179.186 177.584 -0.001 0.000 1.317 36 A CA 0.874 52.911 52.037 -0.001 0.000 0.904 36 A CB -1.301 17.699 19.000 -0.001 0.000 0.993 36 A HN 1.772 nan 8.150 nan 0.000 0.504 37 G N -0.706 108.094 108.800 -0.001 0.000 2.212 37 G HA2 -0.151 3.809 3.960 0.000 0.000 0.267 37 G HA3 -0.151 3.809 3.960 0.000 0.000 0.267 37 G C 0.775 175.674 174.900 -0.001 0.000 1.002 37 G CA 0.421 45.521 45.100 -0.001 0.000 0.729 37 G HN 1.513 nan 8.290 nan 0.000 0.517 38 G N -0.623 108.176 108.800 -0.001 0.000 2.272 38 G HA2 0.544 4.504 3.960 0.000 0.000 0.247 38 G HA3 0.544 4.504 3.960 0.000 0.000 0.247 38 G C 1.080 175.979 174.900 -0.001 0.000 1.272 38 G CA 0.515 45.614 45.100 -0.001 0.000 0.921 38 G HN 1.367 nan 8.290 nan 0.000 0.495 39 A N 4.478 127.297 122.820 -0.001 0.000 2.132 39 A HA 0.203 4.524 4.320 0.000 0.000 0.213 39 A C 0.089 177.673 177.584 -0.001 0.000 1.154 39 A CA 0.362 52.398 52.037 -0.001 0.000 0.753 39 A CB -0.238 18.762 19.000 -0.001 0.000 0.826 39 A HN 0.577 nan 8.150 nan 0.000 0.469 40 P HA 0.061 nan 4.420 nan 0.000 0.269 40 P C -0.328 176.971 177.300 -0.002 0.000 1.601 40 P CA 0.114 63.213 63.100 -0.001 0.000 0.831 40 P CB -0.541 31.159 31.700 -0.001 0.000 1.688 41 E N 1.047 121.246 120.200 -0.002 0.000 2.397 41 E HA 0.205 4.555 4.350 0.000 0.000 0.254 41 E C 0.385 176.984 176.600 -0.003 0.000 1.231 41 E CA -0.157 56.242 56.400 -0.002 0.000 0.954 41 E CB 0.283 29.981 29.700 -0.002 0.000 1.024 41 E HN 0.103 nan 8.360 nan 0.000 0.481 42 N N 0.823 119.521 118.700 -0.003 0.000 2.732 42 N HA 0.109 4.849 4.740 0.000 0.000 0.230 42 N C -2.425 173.082 175.510 -0.005 0.000 1.487 42 N CA -0.617 52.431 53.050 -0.004 0.000 0.765 42 N CB 1.159 39.644 38.487 -0.004 0.000 1.384 42 N HN 0.177 nan 8.380 nan 0.000 0.530 43 P HA -0.164 nan 4.420 nan 0.000 0.219 43 P C 1.460 178.756 177.300 -0.006 0.000 1.149 43 P CA 1.312 64.409 63.100 -0.005 0.000 0.835 43 P CB 0.268 31.966 31.700 -0.004 0.000 0.778 44 G N -1.124 107.671 108.800 -0.007 0.000 2.484 44 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 44 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 44 G C 1.695 176.588 174.900 -0.012 0.000 1.130 44 G CA 0.346 45.441 45.100 -0.009 0.000 0.784 44 G HN 0.253 nan 8.290 nan 0.000 0.543 45 R N -0.302 120.192 120.500 -0.011 0.000 2.128 45 R HA 0.294 4.634 4.340 0.000 0.000 0.211 45 R C 2.279 178.571 176.300 -0.012 0.000 1.067 45 R CA 0.210 56.302 56.100 -0.013 0.000 1.010 45 R CB -0.246 30.047 30.300 -0.011 0.000 0.922 45 R HN 0.324 nan 8.270 nan 0.000 0.457 46 I N 1.240 121.804 120.570 -0.009 0.000 2.567 46 I HA -0.262 3.908 4.170 0.000 0.000 0.257 46 I C 2.069 178.180 176.117 -0.010 0.000 1.184 46 I CA 1.383 62.678 61.300 -0.008 0.000 1.451 46 I CB 0.005 38.002 38.000 -0.007 0.000 1.089 46 I HN 0.178 nan 8.210 nan 0.000 0.441 47 K N 0.419 120.812 120.400 -0.011 0.000 2.076 47 K HA -0.155 4.165 4.320 0.000 0.000 0.204 47 K C 1.910 178.501 176.600 -0.015 0.000 1.051 47 K CA 1.017 57.297 56.287 -0.012 0.000 0.949 47 K CB 0.040 32.534 32.500 -0.011 0.000 0.726 47 K HN 0.235 nan 8.250 nan 0.000 0.443 48 E N 1.226 121.415 120.200 -0.018 0.000 2.051 48 E HA -0.174 4.176 4.350 0.000 0.000 0.192 48 E C 2.130 178.716 176.600 -0.024 0.000 0.991 48 E CA 0.966 57.350 56.400 -0.025 0.000 0.799 48 E CB -0.316 29.366 29.700 -0.030 0.000 0.748 48 E HN 0.326 nan 8.360 nan 0.000 0.449 49 L N 0.570 121.782 121.223 -0.018 0.000 2.129 49 L HA -0.216 4.124 4.340 0.000 0.000 0.212 49 L C 2.609 179.471 176.870 -0.014 0.000 1.087 49 L CA 1.354 56.185 54.840 -0.015 0.000 0.757 49 L CB -0.315 41.737 42.059 -0.011 0.000 0.896 49 L HN 0.042 nan 8.230 nan 0.000 0.434 50 R N -0.344 120.148 120.500 -0.013 0.000 2.073 50 R HA -0.088 4.253 4.340 0.000 0.000 0.229 50 R C 2.331 178.623 176.300 -0.013 0.000 1.120 50 R CA 0.956 57.049 56.100 -0.011 0.000 0.967 50 R CB -0.170 30.124 30.300 -0.010 0.000 0.862 50 R HN 0.323 nan 8.270 nan 0.000 0.436 51 K N 0.612 121.002 120.400 -0.016 0.000 2.026 51 K HA -0.070 4.250 4.320 0.000 0.000 0.208 51 K C 2.236 178.823 176.600 -0.021 0.000 1.048 51 K CA 1.307 57.583 56.287 -0.019 0.000 0.929 51 K CB -0.199 32.286 32.500 -0.024 0.000 0.713 51 K HN 0.111 nan 8.250 nan 0.000 0.439 52 A N 1.968 124.773 122.820 -0.025 0.000 1.873 52 A HA -0.209 4.111 4.320 0.000 0.000 0.218 52 A C 2.162 179.737 177.584 -0.015 0.000 1.193 52 A CA 1.580 53.602 52.037 -0.025 0.000 0.629 52 A CB -0.801 18.183 19.000 -0.026 0.000 0.826 52 A HN 0.210 nan 8.150 nan 0.000 0.447 53 I N -0.390 120.173 120.570 -0.012 0.000 2.264 53 I HA -0.337 3.833 4.170 0.000 0.000 0.248 53 I C 2.966 179.079 176.117 -0.007 0.000 1.111 53 I CA 1.102 62.397 61.300 -0.008 0.000 1.382 53 I CB -0.377 37.619 38.000 -0.007 0.000 1.060 53 I HN 0.416 nan 8.210 nan 0.000 0.418 54 A N 0.824 123.639 122.820 -0.008 0.000 1.877 54 A HA -0.217 4.103 4.320 0.000 0.000 0.216 54 A C 2.381 179.962 177.584 -0.006 0.000 1.186 54 A CA 1.520 53.553 52.037 -0.007 0.000 0.620 54 A CB -0.551 18.445 19.000 -0.008 0.000 0.822 54 A HN 0.306 nan 8.150 nan 0.000 0.443 55 R N -0.420 120.075 120.500 -0.008 0.000 2.080 55 R HA -0.083 4.257 4.340 0.000 0.000 0.236 55 R C 2.062 178.361 176.300 -0.002 0.000 1.137 55 R CA 1.754 57.851 56.100 -0.005 0.000 0.943 55 R CB -0.572 29.722 30.300 -0.009 0.000 0.846 55 R HN 0.589 nan 8.270 nan 0.000 0.431 56 I N 1.031 121.600 120.570 -0.002 0.000 2.208 56 I HA -0.330 3.840 4.170 0.000 0.000 0.245 56 I C 2.158 178.276 176.117 0.001 0.000 1.097 56 I CA 1.564 62.864 61.300 0.000 0.000 1.363 56 I CB -0.351 37.649 38.000 -0.000 0.000 1.051 56 I HN 0.181 nan 8.210 nan 0.000 0.413 57 K N 0.244 120.643 120.400 -0.001 0.000 2.097 57 K HA -0.118 4.202 4.320 0.000 0.000 0.206 57 K C 2.124 178.724 176.600 0.000 0.000 1.049 57 K CA 1.799 58.086 56.287 -0.000 0.000 0.933 57 K CB -0.252 32.247 32.500 -0.001 0.000 0.717 57 K HN 0.323 nan 8.250 nan 0.000 0.442 58 T N 1.810 116.364 114.554 0.000 0.000 2.708 58 T HA -0.094 4.256 4.350 0.000 0.000 0.266 58 T C 1.809 176.511 174.700 0.002 0.000 1.037 58 T CA 0.993 63.093 62.100 0.001 0.000 1.146 58 T CB -0.073 68.796 68.868 0.001 0.000 0.865 58 T HN 0.044 nan 8.240 nan 0.000 0.435 59 I N 1.679 122.252 120.570 0.003 0.000 2.226 59 I HA -0.135 4.035 4.170 0.000 0.000 0.245 59 I C 2.554 178.674 176.117 0.004 0.000 1.100 59 I CA 1.300 62.602 61.300 0.005 0.000 1.374 59 I CB -1.438 36.566 38.000 0.007 0.000 1.057 59 I HN 0.379 nan 8.210 nan 0.000 0.413 60 Q N 0.612 120.414 119.800 0.003 0.000 2.077 60 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 60 Q C 2.348 178.349 176.000 0.002 0.000 0.989 60 Q CA 1.919 57.723 55.803 0.003 0.000 0.853 60 Q CB -0.549 28.190 28.738 0.002 0.000 0.907 60 Q HN 0.630 nan 8.270 nan 0.000 0.418 61 G N 0.836 109.637 108.800 0.002 0.000 2.418 61 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 61 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 61 G C 1.076 175.977 174.900 0.002 0.000 1.158 61 G CA 0.846 45.947 45.100 0.002 0.000 0.771 61 G HN 0.339 nan 8.290 nan 0.000 0.545 62 E N 0.521 120.722 120.200 0.003 0.000 2.058 62 E HA -0.117 4.233 4.350 0.000 0.000 0.194 62 E C 2.025 178.627 176.600 0.003 0.000 0.997 62 E CA 1.059 57.460 56.400 0.003 0.000 0.801 62 E CB -0.049 29.653 29.700 0.004 0.000 0.746 62 E HN 0.365 nan 8.360 nan 0.000 0.450 63 E N -0.188 120.014 120.200 0.003 0.000 2.485 63 E HA 0.025 4.375 4.350 0.000 0.000 0.194 63 E C 0.783 177.385 176.600 0.003 0.000 1.098 63 E CA 0.548 56.950 56.400 0.003 0.000 0.878 63 E CB 0.261 29.964 29.700 0.004 0.000 0.939 63 E HN 0.390 nan 8.360 nan 0.000 0.503 64 G N 2.340 111.142 108.800 0.002 0.000 2.295 64 G HA2 -0.290 3.670 3.960 0.000 0.000 0.287 64 G HA3 -0.290 3.670 3.960 0.000 0.000 0.287 64 G C -0.474 174.427 174.900 0.002 0.000 1.055 64 G CA 0.740 45.842 45.100 0.002 0.000 0.922 64 G HN 0.405 nan 8.290 nan 0.000 0.503 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