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 3g4s_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 0.000 174.784 174.700 0.139 0.000 1.109 1 T CA 0.000 62.115 62.100 0.024 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 V N 0.967 120.928 119.914 0.078 0.000 2.908 2 V HA 0.579 4.699 4.120 0.000 0.000 0.240 2 V C 0.386 176.575 176.094 0.159 0.000 1.117 2 V CA 0.371 62.736 62.300 0.108 0.000 1.133 2 V CB 0.796 32.649 31.823 0.050 0.000 0.857 2 V HN 0.397 nan 8.190 nan 0.000 0.478 3 L N 0.998 122.273 121.223 0.087 0.000 2.318 3 L HA 0.583 4.923 4.340 0.000 0.000 0.277 3 L C -0.556 176.333 176.870 0.033 0.000 1.008 3 L CA -0.231 54.665 54.840 0.094 0.000 0.846 3 L CB 0.526 42.603 42.059 0.031 0.000 1.220 3 L HN 0.278 nan 8.230 nan 0.000 0.423 4 H N 1.876 120.946 119.070 -0.000 0.000 2.508 4 H HA 0.372 4.928 4.556 -0.000 0.000 0.344 4 H C 1.217 176.545 175.328 -0.000 0.000 1.192 4 H CA -0.591 55.457 56.048 -0.000 0.000 1.290 4 H CB 1.202 30.964 29.762 -0.000 0.000 1.571 4 H HN 0.321 nan 8.280 nan 0.000 0.555 5 V N 0.386 120.367 119.914 0.112 0.000 2.332 5 V HA -0.273 3.847 4.120 0.000 0.000 0.248 5 V C 2.279 178.409 176.094 0.059 0.000 1.055 5 V CA 1.778 64.115 62.300 0.060 0.000 1.038 5 V CB -0.410 31.438 31.823 0.042 0.000 0.651 5 V HN 0.717 nan 8.190 nan 0.000 0.450 6 Q N -0.115 119.729 119.800 0.073 0.000 2.084 6 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 6 Q C 2.284 178.305 176.000 0.034 0.000 0.978 6 Q CA 1.633 57.461 55.803 0.042 0.000 0.844 6 Q CB -0.194 28.560 28.738 0.027 0.000 0.898 6 Q HN 0.735 nan 8.270 nan 0.000 0.426 7 E N -0.054 120.176 120.200 0.050 0.000 2.338 7 E HA -0.107 4.243 4.350 0.000 0.000 0.197 7 E C 1.791 178.410 176.600 0.033 0.000 1.007 7 E CA 0.490 56.913 56.400 0.037 0.000 0.849 7 E CB 0.042 29.774 29.700 0.053 0.000 0.774 7 E HN 0.402 nan 8.360 nan 0.000 0.506 8 I N 0.095 120.686 120.570 0.035 0.000 2.867 8 I HA -0.076 4.094 4.170 0.000 0.000 0.265 8 I C 2.092 178.219 176.117 0.017 0.000 1.162 8 I CA 0.386 61.701 61.300 0.025 0.000 1.471 8 I CB 0.018 38.032 38.000 0.023 0.000 1.123 8 I HN -0.082 nan 8.210 nan 0.000 0.440 9 R N 0.660 121.171 120.500 0.018 0.000 2.299 9 R HA -0.020 4.320 4.340 0.000 0.000 0.197 9 R C 0.605 176.911 176.300 0.010 0.000 0.971 9 R CA 0.546 56.654 56.100 0.013 0.000 1.030 9 R CB -0.035 30.273 30.300 0.013 0.000 0.932 9 R HN 0.252 nan 8.270 nan 0.000 0.477 10 D N -0.081 120.325 120.400 0.010 0.000 2.339 10 D HA 0.085 4.725 4.640 0.000 0.000 0.217 10 D C 0.607 176.911 176.300 0.006 0.000 1.050 10 D CA 0.582 54.586 54.000 0.006 0.000 0.856 10 D CB 0.351 41.154 40.800 0.005 0.000 0.922 10 D HN 0.119 nan 8.370 nan 0.000 0.518 11 M N -0.712 118.893 119.600 0.008 0.000 2.527 11 M HA 0.240 4.720 4.480 0.000 0.000 0.283 11 M C 0.582 176.885 176.300 0.005 0.000 1.188 11 M CA -0.232 55.072 55.300 0.007 0.000 0.941 11 M CB 1.514 34.119 32.600 0.009 0.000 1.498 11 M HN -0.282 nan 8.290 nan 0.000 0.510 12 T N -0.667 113.890 114.554 0.005 0.000 2.912 12 T HA 0.394 4.744 4.350 0.000 0.000 0.288 12 T C -2.244 172.458 174.700 0.004 0.000 1.030 12 T CA -2.050 60.053 62.100 0.004 0.000 1.020 12 T CB 1.340 70.210 68.868 0.003 0.000 1.056 12 T HN 0.266 nan 8.240 nan 0.000 0.480 13 P HA 0.089 nan 4.420 nan 0.000 0.234 13 P C 0.322 177.624 177.300 0.003 0.000 1.162 13 P CA 0.489 63.591 63.100 0.003 0.000 0.759 13 P CB 0.121 31.822 31.700 0.003 0.000 0.813 14 A N -1.349 121.473 122.820 0.003 0.000 2.108 14 A HA 0.074 4.394 4.320 0.000 0.000 0.206 14 A C 2.000 179.586 177.584 0.003 0.000 1.212 14 A CA 0.318 52.357 52.037 0.003 0.000 0.843 14 A CB -0.244 18.757 19.000 0.002 0.000 0.902 14 A HN 0.029 nan 8.150 nan 0.000 0.477 15 E N -0.056 120.146 120.200 0.004 0.000 2.158 15 E HA -0.045 4.305 4.350 0.000 0.000 0.191 15 E C 2.146 178.749 176.600 0.005 0.000 0.982 15 E CA 0.489 56.892 56.400 0.005 0.000 0.823 15 E CB 0.014 29.718 29.700 0.005 0.000 0.766 15 E HN 0.454 nan 8.360 nan 0.000 0.468 16 R N 0.478 120.982 120.500 0.005 0.000 2.075 16 R HA -0.036 4.304 4.340 0.000 0.000 0.226 16 R C 2.039 178.342 176.300 0.004 0.000 1.114 16 R CA 0.649 56.753 56.100 0.006 0.000 0.972 16 R CB 0.022 30.325 30.300 0.005 0.000 0.869 16 R HN 0.047 nan 8.270 nan 0.000 0.437 17 E N 0.458 120.660 120.200 0.004 0.000 2.268 17 E HA -0.094 4.256 4.350 0.000 0.000 0.195 17 E C 1.545 178.146 176.600 0.003 0.000 0.995 17 E CA 0.965 57.367 56.400 0.003 0.000 0.836 17 E CB 0.226 29.927 29.700 0.002 0.000 0.763 17 E HN 0.311 nan 8.360 nan 0.000 0.491 18 A N 0.297 123.119 122.820 0.003 0.000 1.997 18 A HA -0.032 4.288 4.320 0.000 0.000 0.212 18 A C 1.959 179.546 177.584 0.004 0.000 1.178 18 A CA 0.756 52.795 52.037 0.003 0.000 0.698 18 A CB 0.017 19.019 19.000 0.003 0.000 0.842 18 A HN 0.038 nan 8.150 nan 0.000 0.458 19 E N -0.246 119.957 120.200 0.005 0.000 2.285 19 E HA -0.059 4.291 4.350 0.000 0.000 0.194 19 E C 1.642 178.245 176.600 0.004 0.000 0.997 19 E CA 0.543 56.947 56.400 0.005 0.000 0.845 19 E CB -0.291 29.413 29.700 0.008 0.000 0.782 19 E HN 0.414 nan 8.360 nan 0.000 0.491 20 L N 0.625 121.850 121.223 0.003 0.000 2.005 20 L HA -0.143 4.197 4.340 0.000 0.000 0.207 20 L C 1.704 178.575 176.870 0.002 0.000 1.072 20 L CA 2.004 56.845 54.840 0.002 0.000 0.744 20 L CB -0.413 41.647 42.059 0.002 0.000 0.895 20 L HN 0.113 nan 8.230 nan 0.000 0.433 21 D N -0.501 119.901 120.400 0.002 0.000 2.117 21 D HA -0.175 4.465 4.640 0.000 0.000 0.198 21 D C 1.481 177.782 176.300 0.002 0.000 0.982 21 D CA 1.392 55.393 54.000 0.002 0.000 0.828 21 D CB -0.048 40.753 40.800 0.002 0.000 0.967 21 D HN 0.415 nan 8.370 nan 0.000 0.464 22 D N 0.084 120.485 120.400 0.002 0.000 2.351 22 D HA -0.042 4.598 4.640 0.000 0.000 0.216 22 D C 1.994 178.296 176.300 0.003 0.000 0.968 22 D CA 0.305 54.307 54.000 0.003 0.000 0.899 22 D CB 0.167 40.970 40.800 0.004 0.000 0.907 22 D HN 0.292 nan 8.370 nan 0.000 0.514 23 L N -0.502 120.722 121.223 0.002 0.000 2.467 23 L HA 0.118 4.458 4.340 0.000 0.000 0.213 23 L C 2.168 179.038 176.870 0.000 0.000 1.053 23 L CA 0.132 54.972 54.840 0.001 0.000 0.847 23 L CB 0.246 42.305 42.059 0.001 0.000 1.075 23 L HN -0.216 nan 8.230 nan 0.000 0.479 24 K N -0.303 120.097 120.400 0.000 0.000 2.283 24 K HA -0.096 4.224 4.320 0.000 0.000 0.202 24 K C 1.759 178.359 176.600 -0.000 0.000 1.048 24 K CA 1.459 57.746 56.287 -0.000 0.000 0.948 24 K CB 0.133 32.633 32.500 -0.000 0.000 0.742 24 K HN 0.247 nan 8.250 nan 0.000 0.458 25 T N 0.004 114.558 114.554 0.000 0.000 2.939 25 T HA -0.075 4.275 4.350 0.000 0.000 0.254 25 T C 1.519 176.220 174.700 0.000 0.000 1.041 25 T CA 0.660 62.760 62.100 0.000 0.000 1.142 25 T CB 0.033 68.902 68.868 0.001 0.000 0.874 25 T HN 0.308 nan 8.240 nan 0.000 0.452 26 E N 0.518 120.719 120.200 0.001 0.000 2.204 26 E HA -0.120 4.230 4.350 0.000 0.000 0.195 26 E C 2.010 178.610 176.600 -0.000 0.000 0.990 26 E CA 0.625 57.025 56.400 0.001 0.000 0.821 26 E CB -0.072 29.629 29.700 0.001 0.000 0.750 26 E HN 0.258 nan 8.360 nan 0.000 0.477 27 L N 0.330 121.553 121.223 -0.001 0.000 2.044 27 L HA -0.068 4.272 4.340 0.000 0.000 0.205 27 L C 2.155 179.025 176.870 -0.001 0.000 1.075 27 L CA 1.254 56.093 54.840 -0.001 0.000 0.747 27 L CB -0.377 41.681 42.059 -0.002 0.000 0.903 27 L HN 0.173 nan 8.230 nan 0.000 0.435 28 L N -0.002 121.220 121.223 -0.001 0.000 2.201 28 L HA -0.138 4.202 4.340 0.000 0.000 0.212 28 L C 1.706 178.576 176.870 -0.000 0.000 1.105 28 L CA 1.179 56.019 54.840 -0.001 0.000 0.775 28 L CB -0.519 41.540 42.059 -0.000 0.000 0.913 28 L HN 0.381 nan 8.230 nan 0.000 0.440 29 N N -1.103 117.597 118.700 -0.000 0.000 2.398 29 N HA 0.082 4.822 4.740 0.000 0.000 0.188 29 N C 1.355 176.865 175.510 -0.000 0.000 1.122 29 N CA 0.878 53.928 53.050 -0.000 0.000 0.866 29 N CB 0.323 38.810 38.487 0.000 0.000 0.970 29 N HN 0.379 nan 8.380 nan 0.000 0.462 30 A N 0.259 123.078 122.820 -0.001 0.000 2.055 30 A HA 0.186 4.506 4.320 0.000 0.000 0.205 30 A C 2.077 179.660 177.584 -0.001 0.000 1.235 30 A CA 0.065 52.101 52.037 -0.001 0.000 0.822 30 A CB 0.174 19.173 19.000 -0.001 0.000 0.903 30 A HN 0.026 nan 8.150 nan 0.000 0.473 31 R N -0.071 120.428 120.500 -0.001 0.000 2.189 31 R HA 0.039 4.379 4.340 0.000 0.000 0.218 31 R C 2.169 178.468 176.300 -0.001 0.000 1.074 31 R CA 0.951 57.050 56.100 -0.001 0.000 0.991 31 R CB -0.200 30.099 30.300 -0.001 0.000 0.883 31 R HN 0.486 nan 8.270 nan 0.000 0.457 32 A N 0.421 123.240 122.820 -0.001 0.000 1.930 32 A HA -0.039 4.281 4.320 0.000 0.000 0.215 32 A C 2.105 179.688 177.584 -0.000 0.000 1.176 32 A CA 0.820 52.857 52.037 -0.000 0.000 0.632 32 A CB -0.003 18.997 19.000 -0.000 0.000 0.819 32 A HN 0.100 nan 8.150 nan 0.000 0.445 33 V N -0.206 119.708 119.914 -0.000 0.000 3.041 33 V HA -0.153 3.967 4.120 0.000 0.000 0.260 33 V C 2.316 178.409 176.094 -0.001 0.000 1.105 33 V CA 1.755 64.055 62.300 -0.000 0.000 1.125 33 V CB -0.638 31.184 31.823 -0.000 0.000 0.730 33 V HN 0.712 nan 8.190 nan 0.000 0.479 34 Q N -0.242 119.558 119.800 -0.001 0.000 2.424 34 Q HA 0.118 4.458 4.340 0.000 0.000 0.204 34 Q C 2.088 178.087 176.000 -0.001 0.000 0.933 34 Q CA 0.800 56.602 55.803 -0.001 0.000 0.929 34 Q CB 0.089 28.827 28.738 -0.001 0.000 1.037 34 Q HN 0.645 nan 8.270 nan 0.000 0.511 35 A N -0.201 122.618 122.820 -0.001 0.000 2.021 35 A HA 0.168 4.488 4.320 0.000 0.000 0.216 35 A C 1.920 179.504 177.584 -0.001 0.000 1.163 35 A CA 1.033 53.069 52.037 -0.001 0.000 0.676 35 A CB -0.109 18.891 19.000 -0.001 0.000 0.818 35 A HN 0.393 nan 8.150 nan 0.000 0.453 36 A N -1.879 120.941 122.820 -0.000 0.000 2.169 36 A HA 0.436 4.756 4.320 0.000 0.000 0.210 36 A C 1.731 179.314 177.584 -0.000 0.000 1.168 36 A CA 1.159 53.196 52.037 -0.000 0.000 0.813 36 A CB -0.535 18.464 19.000 -0.000 0.000 0.861 36 A HN 1.770 nan 8.150 nan 0.000 0.481 37 G N -1.012 107.788 108.800 -0.000 0.000 2.137 37 G HA2 -0.006 3.954 3.960 0.000 0.000 0.237 37 G HA3 -0.006 3.954 3.960 0.000 0.000 0.237 37 G C 0.684 175.584 174.900 -0.000 0.000 1.002 37 G CA 0.291 45.391 45.100 -0.001 0.000 0.702 37 G HN 1.350 nan 8.290 nan 0.000 0.515 38 G N -0.803 107.996 108.800 -0.000 0.000 2.491 38 G HA2 0.585 4.545 3.960 0.000 0.000 0.238 38 G HA3 0.585 4.545 3.960 0.000 0.000 0.238 38 G C 1.229 176.129 174.900 -0.000 0.000 1.277 38 G CA 0.582 45.682 45.100 -0.000 0.000 0.851 38 G HN 1.375 nan 8.290 nan 0.000 0.573 39 A N 2.771 125.591 122.820 -0.000 0.000 2.014 39 A HA 0.108 4.428 4.320 0.000 0.000 0.218 39 A C 0.193 177.777 177.584 -0.000 0.000 1.163 39 A CA 0.821 52.858 52.037 -0.000 0.000 0.652 39 A CB -0.686 18.314 19.000 -0.000 0.000 0.808 39 A HN 0.572 nan 8.150 nan 0.000 0.449 40 P HA 0.116 nan 4.420 nan 0.000 0.249 40 P C -0.562 176.738 177.300 0.000 0.000 1.686 40 P CA 0.113 63.213 63.100 0.000 0.000 0.873 40 P CB -0.473 31.227 31.700 0.000 0.000 1.828 41 E N 1.120 121.320 120.200 -0.000 0.000 2.349 41 E HA 0.249 4.599 4.350 0.000 0.000 0.265 41 E C 0.173 176.773 176.600 -0.000 0.000 1.064 41 E CA -0.446 55.953 56.400 -0.000 0.000 0.886 41 E CB 0.614 30.313 29.700 -0.001 0.000 1.036 41 E HN 0.126 nan 8.360 nan 0.000 0.413 42 N N 2.690 121.389 118.700 -0.001 0.000 2.727 42 N HA 0.153 4.893 4.740 0.000 0.000 0.252 42 N C -2.287 173.222 175.510 -0.002 0.000 1.283 42 N CA -1.096 51.953 53.050 -0.001 0.000 0.782 42 N CB 1.434 39.921 38.487 -0.000 0.000 1.199 42 N HN 0.220 nan 8.380 nan 0.000 0.520 43 P HA -0.131 nan 4.420 nan 0.000 0.218 43 P C 1.400 178.697 177.300 -0.004 0.000 1.146 43 P CA 1.107 64.205 63.100 -0.003 0.000 0.820 43 P CB 0.391 32.089 31.700 -0.003 0.000 0.778 44 G N -0.951 107.847 108.800 -0.004 0.000 2.408 44 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 44 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 44 G C 1.718 176.614 174.900 -0.008 0.000 1.156 44 G CA 0.154 45.250 45.100 -0.006 0.000 0.793 44 G HN 0.191 nan 8.290 nan 0.000 0.535 45 R N -0.183 120.313 120.500 -0.006 0.000 2.090 45 R HA 0.150 4.490 4.340 0.000 0.000 0.228 45 R C 2.387 178.683 176.300 -0.007 0.000 1.110 45 R CA 0.807 56.903 56.100 -0.006 0.000 0.973 45 R CB -0.293 30.006 30.300 -0.003 0.000 0.869 45 R HN 0.406 nan 8.270 nan 0.000 0.440 46 I N 0.956 121.522 120.570 -0.005 0.000 2.493 46 I HA -0.269 3.901 4.170 0.000 0.000 0.254 46 I C 2.278 178.391 176.117 -0.007 0.000 1.160 46 I CA 1.294 62.591 61.300 -0.005 0.000 1.445 46 I CB 0.002 38.000 38.000 -0.004 0.000 1.086 46 I HN 0.138 nan 8.210 nan 0.000 0.433 47 K N 0.357 120.752 120.400 -0.009 0.000 2.067 47 K HA -0.126 4.194 4.320 0.000 0.000 0.203 47 K C 1.830 178.421 176.600 -0.014 0.000 1.048 47 K CA 0.942 57.223 56.287 -0.010 0.000 0.954 47 K CB 0.044 32.537 32.500 -0.011 0.000 0.737 47 K HN 0.187 nan 8.250 nan 0.000 0.444 48 E N 1.021 121.211 120.200 -0.016 0.000 2.338 48 E HA -0.134 4.216 4.350 0.000 0.000 0.197 48 E C 1.966 178.554 176.600 -0.020 0.000 1.007 48 E CA 0.519 56.905 56.400 -0.023 0.000 0.849 48 E CB 0.043 29.727 29.700 -0.027 0.000 0.774 48 E HN 0.352 nan 8.360 nan 0.000 0.506 49 L N 0.307 121.522 121.223 -0.013 0.000 2.109 49 L HA -0.117 4.223 4.340 0.000 0.000 0.207 49 L C 2.545 179.409 176.870 -0.010 0.000 1.086 49 L CA 0.944 55.778 54.840 -0.010 0.000 0.760 49 L CB -0.034 42.021 42.059 -0.006 0.000 0.910 49 L HN 0.022 nan 8.230 nan 0.000 0.437 50 R N -0.291 120.203 120.500 -0.010 0.000 2.066 50 R HA -0.138 4.202 4.340 0.000 0.000 0.232 50 R C 2.240 178.533 176.300 -0.012 0.000 1.131 50 R CA 1.077 57.171 56.100 -0.010 0.000 0.955 50 R CB -0.272 30.022 30.300 -0.009 0.000 0.851 50 R HN 0.273 nan 8.270 nan 0.000 0.432 51 K N 0.530 120.920 120.400 -0.016 0.000 2.103 51 K HA -0.104 4.216 4.320 0.000 0.000 0.207 51 K C 2.148 178.735 176.600 -0.022 0.000 1.048 51 K CA 1.370 57.645 56.287 -0.021 0.000 0.930 51 K CB -0.095 32.388 32.500 -0.028 0.000 0.716 51 K HN 0.155 nan 8.250 nan 0.000 0.444 52 A N 1.344 124.151 122.820 -0.021 0.000 1.855 52 A HA -0.113 4.207 4.320 0.000 0.000 0.215 52 A C 2.059 179.637 177.584 -0.010 0.000 1.191 52 A CA 1.143 53.169 52.037 -0.018 0.000 0.613 52 A CB -0.509 18.482 19.000 -0.015 0.000 0.829 52 A HN 0.169 nan 8.150 nan 0.000 0.442 53 I N -0.055 120.510 120.570 -0.008 0.000 2.361 53 I HA -0.279 3.891 4.170 0.000 0.000 0.251 53 I C 2.845 178.959 176.117 -0.005 0.000 1.133 53 I CA 0.947 62.244 61.300 -0.005 0.000 1.413 53 I CB -0.242 37.755 38.000 -0.004 0.000 1.073 53 I HN 0.372 nan 8.210 nan 0.000 0.424 54 A N 0.816 123.632 122.820 -0.007 0.000 1.897 54 A HA -0.144 4.176 4.320 0.000 0.000 0.215 54 A C 2.406 179.986 177.584 -0.006 0.000 1.181 54 A CA 1.147 53.180 52.037 -0.007 0.000 0.620 54 A CB -0.427 18.568 19.000 -0.009 0.000 0.821 54 A HN 0.265 nan 8.150 nan 0.000 0.443 55 R N -0.448 120.047 120.500 -0.008 0.000 2.073 55 R HA -0.039 4.301 4.340 0.000 0.000 0.234 55 R C 1.960 178.259 176.300 -0.002 0.000 1.134 55 R CA 1.692 57.788 56.100 -0.007 0.000 0.952 55 R CB -0.474 29.819 30.300 -0.011 0.000 0.850 55 R HN 0.565 nan 8.270 nan 0.000 0.433 56 I N 0.724 121.293 120.570 -0.001 0.000 2.394 56 I HA -0.260 3.910 4.170 0.000 0.000 0.251 56 I C 2.072 178.190 176.117 0.001 0.000 1.136 56 I CA 1.337 62.638 61.300 0.002 0.000 1.425 56 I CB -0.158 37.843 38.000 0.003 0.000 1.079 56 I HN 0.123 nan 8.210 nan 0.000 0.425 57 K N 0.052 120.452 120.400 -0.000 0.000 2.217 57 K HA -0.070 4.250 4.320 0.000 0.000 0.202 57 K C 2.062 178.662 176.600 -0.000 0.000 1.051 57 K CA 1.379 57.666 56.287 -0.000 0.000 0.952 57 K CB -0.049 32.451 32.500 -0.001 0.000 0.736 57 K HN 0.276 nan 8.250 nan 0.000 0.453 58 T N 1.555 116.109 114.554 -0.000 0.000 2.770 58 T HA -0.018 4.332 4.350 0.000 0.000 0.263 58 T C 1.728 176.429 174.700 0.001 0.000 1.039 58 T CA 0.700 62.800 62.100 -0.000 0.000 1.142 58 T CB 0.039 68.906 68.868 -0.001 0.000 0.868 58 T HN 0.040 nan 8.240 nan 0.000 0.435 59 I N 1.580 122.152 120.570 0.002 0.000 2.394 59 I HA -0.099 4.071 4.170 0.000 0.000 0.251 59 I C 2.491 178.610 176.117 0.004 0.000 1.136 59 I CA 1.249 62.551 61.300 0.004 0.000 1.425 59 I CB -1.150 36.853 38.000 0.006 0.000 1.079 59 I HN 0.366 nan 8.210 nan 0.000 0.425 60 Q N 0.438 120.240 119.800 0.003 0.000 2.124 60 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 60 Q C 2.281 178.282 176.000 0.002 0.000 0.977 60 Q CA 1.692 57.497 55.803 0.003 0.000 0.850 60 Q CB -0.290 28.449 28.738 0.002 0.000 0.901 60 Q HN 0.608 nan 8.270 nan 0.000 0.429 61 G N 0.321 109.122 108.800 0.002 0.000 2.403 61 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 61 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 61 G C 1.037 175.938 174.900 0.002 0.000 1.154 61 G CA 0.313 45.414 45.100 0.001 0.000 0.784 61 G HN 0.296 nan 8.290 nan 0.000 0.538 62 E N 0.394 120.595 120.200 0.002 0.000 2.152 62 E HA -0.059 4.291 4.350 0.000 0.000 0.192 62 E C 1.750 178.352 176.600 0.003 0.000 0.983 62 E CA 0.661 57.063 56.400 0.002 0.000 0.818 62 E CB 0.080 29.782 29.700 0.003 0.000 0.758 62 E HN 0.313 nan 8.360 nan 0.000 0.467 63 E N -0.569 119.633 120.200 0.003 0.000 2.465 63 E HA 0.060 4.410 4.350 0.000 0.000 0.191 63 E C 1.105 177.707 176.600 0.003 0.000 1.053 63 E CA 0.552 56.954 56.400 0.003 0.000 0.869 63 E CB 1.075 30.777 29.700 0.004 0.000 0.977 63 E HN 0.383 nan 8.360 nan 0.000 0.483 64 G N 0.584 109.385 108.800 0.002 0.000 2.850 64 G HA2 -0.187 3.773 3.960 0.000 0.000 0.207 64 G HA3 -0.187 3.773 3.960 0.000 0.000 0.207 64 G C 0.231 175.132 174.900 0.002 0.000 1.302 64 G CA 0.139 45.240 45.100 0.002 0.000 0.832 64 G HN 0.325 nan 8.290 nan 0.000 0.543 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 0.001 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000