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 3cce_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 0.000 174.533 174.700 -0.279 0.000 1.109 1 T CA 0.000 61.975 62.100 -0.208 0.000 1.349 1 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 2 V N 2.108 121.954 119.914 -0.113 0.000 2.392 2 V HA 0.146 4.266 4.120 0.000 0.000 0.249 2 V C 1.434 177.520 176.094 -0.012 0.000 1.059 2 V CA 1.758 64.047 62.300 -0.019 0.000 1.051 2 V CB -0.652 31.173 31.823 0.003 0.000 0.658 2 V HN 0.552 nan 8.190 nan 0.000 0.455 3 L N 0.289 121.451 121.223 -0.102 0.000 2.272 3 L HA 0.516 4.856 4.340 0.000 0.000 0.289 3 L C -0.439 176.335 176.870 -0.160 0.000 1.032 3 L CA -0.225 54.591 54.840 -0.040 0.000 0.810 3 L CB 0.653 42.698 42.059 -0.023 0.000 1.205 3 L HN 0.272 nan 8.230 nan 0.000 0.422 4 H N 2.418 121.488 119.070 -0.000 0.000 2.567 4 H HA 0.392 4.948 4.556 -0.000 0.000 0.345 4 H C 1.118 176.446 175.328 -0.000 0.000 1.169 4 H CA -0.585 55.462 56.048 -0.000 0.000 1.227 4 H CB 1.493 31.255 29.762 -0.000 0.000 1.607 4 H HN 0.397 nan 8.280 nan 0.000 0.534 5 V N 0.837 120.820 119.914 0.114 0.000 2.332 5 V HA -0.302 3.818 4.120 0.000 0.000 0.248 5 V C 2.448 178.578 176.094 0.059 0.000 1.055 5 V CA 2.210 64.547 62.300 0.062 0.000 1.038 5 V CB -0.475 31.375 31.823 0.045 0.000 0.651 5 V HN 0.796 nan 8.190 nan 0.000 0.450 6 Q N 0.106 119.948 119.800 0.069 0.000 2.061 6 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 6 Q C 2.266 178.286 176.000 0.034 0.000 0.984 6 Q CA 2.331 58.157 55.803 0.039 0.000 0.846 6 Q CB -0.137 28.614 28.738 0.021 0.000 0.902 6 Q HN 0.763 nan 8.270 nan 0.000 0.421 7 E N 0.094 120.324 120.200 0.051 0.000 2.153 7 E HA -0.171 4.179 4.350 0.000 0.000 0.194 7 E C 2.014 178.634 176.600 0.034 0.000 0.988 7 E CA 1.172 57.596 56.400 0.041 0.000 0.811 7 E CB -0.109 29.629 29.700 0.063 0.000 0.746 7 E HN 0.492 nan 8.360 nan 0.000 0.466 8 I N 0.736 121.328 120.570 0.037 0.000 2.439 8 I HA -0.189 3.981 4.170 0.000 0.000 0.251 8 I C 2.366 178.494 176.117 0.018 0.000 1.139 8 I CA 0.831 62.145 61.300 0.025 0.000 1.438 8 I CB -0.206 37.807 38.000 0.022 0.000 1.085 8 I HN 0.014 nan 8.210 nan 0.000 0.427 9 R N 0.584 121.096 120.500 0.019 0.000 2.193 9 R HA -0.082 4.258 4.340 0.000 0.000 0.213 9 R C 1.344 177.651 176.300 0.011 0.000 1.055 9 R CA 0.873 56.981 56.100 0.013 0.000 0.995 9 R CB -0.186 30.122 30.300 0.013 0.000 0.893 9 R HN 0.358 nan 8.270 nan 0.000 0.459 10 D N 0.504 120.911 120.400 0.012 0.000 2.234 10 D HA -0.005 4.635 4.640 0.000 0.000 0.205 10 D C 0.963 177.267 176.300 0.008 0.000 0.962 10 D CA 0.730 54.735 54.000 0.008 0.000 0.855 10 D CB 0.122 40.926 40.800 0.007 0.000 0.951 10 D HN 0.120 nan 8.370 nan 0.000 0.500 11 M N 0.035 119.641 119.600 0.010 0.000 2.207 11 M HA 0.038 4.518 4.480 0.000 0.000 0.311 11 M C 0.932 177.236 176.300 0.006 0.000 1.127 11 M CA 0.538 55.843 55.300 0.008 0.000 1.181 11 M CB 0.581 33.187 32.600 0.010 0.000 1.409 11 M HN -0.241 nan 8.290 nan 0.000 0.461 12 T N 0.170 114.727 114.554 0.005 0.000 2.927 12 T HA 0.260 4.610 4.350 0.000 0.000 0.281 12 T C -1.845 172.858 174.700 0.004 0.000 0.998 12 T CA -1.947 60.155 62.100 0.004 0.000 1.019 12 T CB 1.179 70.049 68.868 0.003 0.000 1.061 12 T HN 0.367 nan 8.240 nan 0.000 0.518 13 P HA -0.064 nan 4.420 nan 0.000 0.216 13 P C 0.899 178.201 177.300 0.003 0.000 1.150 13 P CA 1.101 64.203 63.100 0.003 0.000 0.843 13 P CB 0.076 31.778 31.700 0.003 0.000 0.787 14 A N -0.677 122.145 122.820 0.003 0.000 2.067 14 A HA -0.128 4.192 4.320 0.000 0.000 0.217 14 A C 2.030 179.616 177.584 0.003 0.000 1.156 14 A CA 1.105 53.144 52.037 0.003 0.000 0.683 14 A CB -0.791 18.210 19.000 0.002 0.000 0.808 14 A HN 0.175 nan 8.150 nan 0.000 0.455 15 E N -0.293 119.909 120.200 0.004 0.000 2.158 15 E HA -0.095 4.255 4.350 0.000 0.000 0.191 15 E C 2.180 178.783 176.600 0.005 0.000 0.982 15 E CA 0.534 56.936 56.400 0.004 0.000 0.823 15 E CB -0.080 29.623 29.700 0.005 0.000 0.766 15 E HN 0.535 nan 8.360 nan 0.000 0.468 16 R N 0.839 121.342 120.500 0.005 0.000 2.075 16 R HA -0.073 4.267 4.340 0.000 0.000 0.232 16 R C 2.122 178.424 176.300 0.003 0.000 1.126 16 R CA 0.762 56.865 56.100 0.005 0.000 0.963 16 R CB -0.071 30.232 30.300 0.005 0.000 0.858 16 R HN 0.103 nan 8.270 nan 0.000 0.435 17 E N 0.769 120.970 120.200 0.003 0.000 2.160 17 E HA -0.162 4.188 4.350 0.000 0.000 0.195 17 E C 1.923 178.524 176.600 0.002 0.000 0.991 17 E CA 1.342 57.743 56.400 0.002 0.000 0.810 17 E CB -0.034 29.668 29.700 0.002 0.000 0.742 17 E HN 0.340 nan 8.360 nan 0.000 0.466 18 A N 1.074 123.895 122.820 0.003 0.000 1.872 18 A HA -0.157 4.163 4.320 0.000 0.000 0.214 18 A C 2.095 179.681 177.584 0.003 0.000 1.187 18 A CA 1.524 53.562 52.037 0.003 0.000 0.614 18 A CB -0.335 18.667 19.000 0.003 0.000 0.826 18 A HN 0.117 nan 8.150 nan 0.000 0.442 19 E N -0.406 119.796 120.200 0.003 0.000 2.204 19 E HA -0.136 4.214 4.350 0.000 0.000 0.195 19 E C 1.666 178.267 176.600 0.002 0.000 0.990 19 E CA 0.802 57.205 56.400 0.004 0.000 0.821 19 E CB -0.303 29.400 29.700 0.005 0.000 0.750 19 E HN 0.397 nan 8.360 nan 0.000 0.477 20 L N 0.774 121.998 121.223 0.002 0.000 1.988 20 L HA -0.126 4.214 4.340 0.000 0.000 0.207 20 L C 1.603 178.473 176.870 0.000 0.000 1.071 20 L CA 2.065 56.905 54.840 0.000 0.000 0.744 20 L CB -0.649 41.410 42.059 0.001 0.000 0.893 20 L HN 0.111 nan 8.230 nan 0.000 0.433 21 D N -0.445 119.955 120.400 0.000 0.000 2.182 21 D HA -0.189 4.451 4.640 0.000 0.000 0.201 21 D C 1.681 177.981 176.300 0.000 0.000 0.986 21 D CA 1.361 55.361 54.000 0.000 0.000 0.847 21 D CB -0.042 40.758 40.800 0.001 0.000 0.942 21 D HN 0.454 nan 8.370 nan 0.000 0.467 22 D N 0.591 120.991 120.400 0.001 0.000 2.084 22 D HA -0.073 4.567 4.640 0.000 0.000 0.196 22 D C 2.476 178.776 176.300 -0.000 0.000 0.985 22 D CA 0.357 54.357 54.000 0.001 0.000 0.826 22 D CB -0.239 40.562 40.800 0.002 0.000 0.978 22 D HN 0.218 nan 8.370 nan 0.000 0.456 23 L N 0.775 121.997 121.223 -0.001 0.000 2.046 23 L HA -0.176 4.164 4.340 0.000 0.000 0.208 23 L C 2.530 179.398 176.870 -0.003 0.000 1.077 23 L CA 1.165 56.004 54.840 -0.002 0.000 0.747 23 L CB -0.228 41.829 42.059 -0.003 0.000 0.896 23 L HN -0.021 nan 8.230 nan 0.000 0.432 24 K N -0.724 119.675 120.400 -0.002 0.000 2.063 24 K HA -0.166 4.154 4.320 0.000 0.000 0.208 24 K C 2.053 178.652 176.600 -0.002 0.000 1.048 24 K CA 1.912 58.198 56.287 -0.002 0.000 0.928 24 K CB -0.176 32.323 32.500 -0.002 0.000 0.713 24 K HN 0.296 nan 8.250 nan 0.000 0.442 25 T N 0.700 115.254 114.554 -0.001 0.000 2.777 25 T HA -0.153 4.197 4.350 0.000 0.000 0.266 25 T C 1.673 176.372 174.700 -0.001 0.000 1.040 25 T CA 1.171 63.270 62.100 -0.001 0.000 1.141 25 T CB -0.079 68.789 68.868 -0.000 0.000 0.868 25 T HN 0.351 nan 8.240 nan 0.000 0.444 26 E N 0.265 120.464 120.200 -0.002 0.000 2.153 26 E HA -0.130 4.220 4.350 0.000 0.000 0.194 26 E C 2.102 178.701 176.600 -0.003 0.000 0.988 26 E CA 0.720 57.118 56.400 -0.002 0.000 0.811 26 E CB -0.096 29.602 29.700 -0.002 0.000 0.746 26 E HN 0.257 nan 8.360 nan 0.000 0.466 27 L N 0.709 121.930 121.223 -0.003 0.000 2.044 27 L HA -0.109 4.231 4.340 0.000 0.000 0.205 27 L C 2.246 179.114 176.870 -0.003 0.000 1.075 27 L CA 1.297 56.135 54.840 -0.004 0.000 0.747 27 L CB -0.664 41.392 42.059 -0.004 0.000 0.903 27 L HN 0.224 nan 8.230 nan 0.000 0.435 28 L N 0.012 121.233 121.223 -0.002 0.000 2.131 28 L HA -0.175 4.165 4.340 0.000 0.000 0.210 28 L C 2.107 178.976 176.870 -0.002 0.000 1.092 28 L CA 1.657 56.496 54.840 -0.002 0.000 0.759 28 L CB -0.923 41.135 42.059 -0.002 0.000 0.903 28 L HN 0.377 nan 8.230 nan 0.000 0.435 29 N N -0.408 118.292 118.700 -0.002 0.000 2.354 29 N HA -0.004 4.736 4.740 0.000 0.000 0.179 29 N C 1.769 177.278 175.510 -0.002 0.000 1.021 29 N CA 1.146 54.195 53.050 -0.001 0.000 0.887 29 N CB -0.152 38.334 38.487 -0.001 0.000 0.974 29 N HN 0.488 nan 8.380 nan 0.000 0.437 30 A N 1.386 124.205 122.820 -0.002 0.000 1.897 30 A HA -0.027 4.293 4.320 0.000 0.000 0.215 30 A C 2.206 179.789 177.584 -0.002 0.000 1.181 30 A CA 0.825 52.861 52.037 -0.002 0.000 0.620 30 A CB -0.288 18.710 19.000 -0.003 0.000 0.821 30 A HN 0.161 nan 8.150 nan 0.000 0.443 31 R N -0.432 120.067 120.500 -0.002 0.000 2.152 31 R HA -0.052 4.288 4.340 0.000 0.000 0.232 31 R C 2.336 178.635 176.300 -0.002 0.000 1.117 31 R CA 1.040 57.139 56.100 -0.002 0.000 0.981 31 R CB -0.353 29.946 30.300 -0.002 0.000 0.870 31 R HN 0.523 nan 8.270 nan 0.000 0.451 32 A N 0.475 123.294 122.820 -0.002 0.000 1.897 32 A HA -0.062 4.258 4.320 0.000 0.000 0.215 32 A C 2.241 179.824 177.584 -0.001 0.000 1.181 32 A CA 0.971 53.008 52.037 -0.001 0.000 0.620 32 A CB -0.265 18.734 19.000 -0.001 0.000 0.821 32 A HN 0.103 nan 8.150 nan 0.000 0.443 33 V N 0.124 120.037 119.914 -0.001 0.000 2.626 33 V HA -0.252 3.868 4.120 0.000 0.000 0.252 33 V C 2.594 178.687 176.094 -0.001 0.000 1.067 33 V CA 2.116 64.415 62.300 -0.001 0.000 1.081 33 V CB -0.660 31.163 31.823 -0.001 0.000 0.686 33 V HN 0.760 nan 8.190 nan 0.000 0.468 34 Q N -0.093 119.706 119.800 -0.002 0.000 2.187 34 Q HA -0.082 4.258 4.340 0.000 0.000 0.199 34 Q C 2.228 178.227 176.000 -0.001 0.000 0.957 34 Q CA 1.322 57.124 55.803 -0.002 0.000 0.857 34 Q CB -0.151 28.586 28.738 -0.002 0.000 0.929 34 Q HN 0.619 nan 8.270 nan 0.000 0.453 35 A N 0.402 123.221 122.820 -0.001 0.000 2.015 35 A HA 0.010 4.330 4.320 0.000 0.000 0.219 35 A C 2.006 179.590 177.584 -0.001 0.000 1.163 35 A CA 1.354 53.390 52.037 -0.001 0.000 0.646 35 A CB -0.439 18.560 19.000 -0.001 0.000 0.806 35 A HN 0.461 nan 8.150 nan 0.000 0.448 36 A N -1.628 121.192 122.820 -0.001 0.000 2.251 36 A HA 0.435 4.755 4.320 0.000 0.000 0.209 36 A C 1.598 179.181 177.584 -0.001 0.000 1.187 36 A CA 1.002 53.039 52.037 -0.001 0.000 0.823 36 A CB -0.870 18.130 19.000 -0.001 0.000 0.846 36 A HN 1.839 nan 8.150 nan 0.000 0.486 37 G N -0.732 108.068 108.800 -0.001 0.000 2.225 37 G HA2 0.003 3.963 3.960 0.000 0.000 0.264 37 G HA3 0.003 3.963 3.960 0.000 0.000 0.264 37 G C 0.662 175.561 174.900 -0.001 0.000 1.060 37 G CA 0.302 45.401 45.100 -0.001 0.000 0.833 37 G HN 1.308 nan 8.290 nan 0.000 0.498 38 G N -1.586 107.214 108.800 -0.001 0.000 2.664 38 G HA2 0.619 4.579 3.960 0.000 0.000 0.242 38 G HA3 0.619 4.579 3.960 0.000 0.000 0.242 38 G C 1.002 175.902 174.900 -0.001 0.000 1.225 38 G CA 0.741 45.840 45.100 -0.001 0.000 0.849 38 G HN 1.453 nan 8.290 nan 0.000 0.581 39 A N 0.817 123.637 122.820 -0.001 0.000 1.997 39 A HA 0.366 4.686 4.320 0.000 0.000 0.198 39 A C -0.143 177.440 177.584 -0.001 0.000 1.449 39 A CA 0.393 52.430 52.037 -0.001 0.000 0.908 39 A CB -0.286 18.713 19.000 -0.001 0.000 0.984 39 A HN 0.537 nan 8.150 nan 0.000 0.487 40 P HA 0.038 nan 4.420 nan 0.000 0.269 40 P C -0.126 177.174 177.300 -0.001 0.000 1.376 40 P CA 0.259 63.359 63.100 -0.001 0.000 0.775 40 P CB -0.377 31.323 31.700 -0.000 0.000 1.345 41 E N 0.930 121.129 120.200 -0.001 0.000 3.136 41 E HA 0.198 4.548 4.350 0.000 0.000 0.271 41 E C 0.381 176.980 176.600 -0.002 0.000 1.454 41 E CA -0.238 56.161 56.400 -0.002 0.000 1.194 41 E CB 0.208 29.907 29.700 -0.002 0.000 1.175 41 E HN 0.060 nan 8.360 nan 0.000 0.726 42 N N 0.344 119.043 118.700 -0.002 0.000 2.824 42 N HA 0.115 4.855 4.740 0.000 0.000 0.224 42 N C -2.423 173.085 175.510 -0.004 0.000 1.418 42 N CA -0.598 52.450 53.050 -0.003 0.000 0.743 42 N CB 1.403 39.888 38.487 -0.003 0.000 1.395 42 N HN 0.149 nan 8.380 nan 0.000 0.548 43 P HA -0.141 nan 4.420 nan 0.000 0.220 43 P C 1.399 178.695 177.300 -0.006 0.000 1.142 43 P CA 1.182 64.280 63.100 -0.004 0.000 0.801 43 P CB 0.317 32.014 31.700 -0.004 0.000 0.764 44 G N -1.006 107.790 108.800 -0.006 0.000 2.453 44 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 44 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 44 G C 1.690 176.584 174.900 -0.010 0.000 1.147 44 G CA 0.173 45.268 45.100 -0.008 0.000 0.802 44 G HN 0.214 nan 8.290 nan 0.000 0.535 45 R N -0.104 120.390 120.500 -0.009 0.000 2.090 45 R HA 0.188 4.528 4.340 0.000 0.000 0.228 45 R C 2.351 178.645 176.300 -0.010 0.000 1.110 45 R CA 0.698 56.792 56.100 -0.011 0.000 0.973 45 R CB -0.306 29.989 30.300 -0.008 0.000 0.869 45 R HN 0.372 nan 8.270 nan 0.000 0.440 46 I N 1.106 121.671 120.570 -0.008 0.000 2.567 46 I HA -0.284 3.886 4.170 0.000 0.000 0.257 46 I C 2.150 178.262 176.117 -0.009 0.000 1.184 46 I CA 1.379 62.675 61.300 -0.008 0.000 1.451 46 I CB -0.013 37.983 38.000 -0.006 0.000 1.089 46 I HN 0.177 nan 8.210 nan 0.000 0.441 47 K N 0.377 120.771 120.400 -0.010 0.000 2.076 47 K HA -0.142 4.178 4.320 0.000 0.000 0.204 47 K C 1.883 178.473 176.600 -0.015 0.000 1.051 47 K CA 0.985 57.265 56.287 -0.012 0.000 0.949 47 K CB 0.050 32.543 32.500 -0.011 0.000 0.726 47 K HN 0.223 nan 8.250 nan 0.000 0.443 48 E N 1.124 121.313 120.200 -0.018 0.000 2.150 48 E HA -0.147 4.203 4.350 0.000 0.000 0.193 48 E C 2.093 178.679 176.600 -0.023 0.000 0.985 48 E CA 0.739 57.124 56.400 -0.025 0.000 0.814 48 E CB -0.128 29.554 29.700 -0.030 0.000 0.752 48 E HN 0.357 nan 8.360 nan 0.000 0.466 49 L N 0.444 121.657 121.223 -0.017 0.000 2.079 49 L HA -0.182 4.158 4.340 0.000 0.000 0.210 49 L C 2.606 179.468 176.870 -0.013 0.000 1.081 49 L CA 1.265 56.097 54.840 -0.014 0.000 0.752 49 L CB -0.238 41.815 42.059 -0.010 0.000 0.896 49 L HN 0.047 nan 8.230 nan 0.000 0.433 50 R N -0.321 120.172 120.500 -0.012 0.000 2.073 50 R HA -0.098 4.242 4.340 0.000 0.000 0.229 50 R C 2.318 178.610 176.300 -0.013 0.000 1.120 50 R CA 0.901 56.995 56.100 -0.011 0.000 0.967 50 R CB -0.179 30.115 30.300 -0.009 0.000 0.862 50 R HN 0.305 nan 8.270 nan 0.000 0.436 51 K N 0.700 121.090 120.400 -0.017 0.000 2.026 51 K HA -0.068 4.252 4.320 0.000 0.000 0.208 51 K C 2.240 178.827 176.600 -0.021 0.000 1.048 51 K CA 1.356 57.631 56.287 -0.020 0.000 0.929 51 K CB -0.218 32.266 32.500 -0.026 0.000 0.713 51 K HN 0.126 nan 8.250 nan 0.000 0.439 52 A N 1.923 124.729 122.820 -0.024 0.000 1.883 52 A HA -0.168 4.152 4.320 0.000 0.000 0.217 52 A C 2.168 179.744 177.584 -0.013 0.000 1.186 52 A CA 1.421 53.444 52.037 -0.022 0.000 0.624 52 A CB -0.707 18.279 19.000 -0.023 0.000 0.822 52 A HN 0.204 nan 8.150 nan 0.000 0.444 53 I N -0.382 120.182 120.570 -0.011 0.000 2.361 53 I HA -0.282 3.888 4.170 0.000 0.000 0.251 53 I C 2.844 178.957 176.117 -0.006 0.000 1.133 53 I CA 0.952 62.248 61.300 -0.007 0.000 1.413 53 I CB -0.289 37.707 38.000 -0.006 0.000 1.073 53 I HN 0.395 nan 8.210 nan 0.000 0.424 54 A N 0.803 123.619 122.820 -0.008 0.000 1.897 54 A HA -0.124 4.196 4.320 0.000 0.000 0.215 54 A C 2.396 179.976 177.584 -0.006 0.000 1.181 54 A CA 0.963 52.996 52.037 -0.006 0.000 0.620 54 A CB -0.388 18.607 19.000 -0.008 0.000 0.821 54 A HN 0.268 nan 8.150 nan 0.000 0.443 55 R N -0.406 120.089 120.500 -0.008 0.000 2.073 55 R HA -0.052 4.288 4.340 0.000 0.000 0.234 55 R C 1.976 178.275 176.300 -0.001 0.000 1.134 55 R CA 1.653 57.750 56.100 -0.005 0.000 0.952 55 R CB -0.495 29.799 30.300 -0.009 0.000 0.850 55 R HN 0.550 nan 8.270 nan 0.000 0.433 56 I N 0.893 121.462 120.570 -0.001 0.000 2.179 56 I HA -0.283 3.887 4.170 0.000 0.000 0.242 56 I C 2.184 178.302 176.117 0.001 0.000 1.088 56 I CA 1.439 62.739 61.300 0.001 0.000 1.357 56 I CB -0.211 37.789 38.000 0.001 0.000 1.051 56 I HN 0.138 nan 8.210 nan 0.000 0.409 57 K N 0.174 120.573 120.400 -0.000 0.000 2.097 57 K HA -0.131 4.189 4.320 0.000 0.000 0.206 57 K C 2.077 178.678 176.600 0.000 0.000 1.049 57 K CA 1.815 58.102 56.287 -0.000 0.000 0.933 57 K CB -0.217 32.282 32.500 -0.001 0.000 0.717 57 K HN 0.315 nan 8.250 nan 0.000 0.442 58 T N 1.663 116.217 114.554 0.000 0.000 2.777 58 T HA -0.081 4.269 4.350 0.000 0.000 0.266 58 T C 1.760 176.462 174.700 0.002 0.000 1.040 58 T CA 0.937 63.037 62.100 0.001 0.000 1.141 58 T CB -0.049 68.819 68.868 0.000 0.000 0.868 58 T HN 0.051 nan 8.240 nan 0.000 0.444 59 I N 1.647 122.219 120.570 0.003 0.000 2.315 59 I HA -0.094 4.076 4.170 0.000 0.000 0.248 59 I C 2.491 178.610 176.117 0.004 0.000 1.117 59 I CA 1.183 62.486 61.300 0.005 0.000 1.404 59 I CB -1.339 36.665 38.000 0.007 0.000 1.071 59 I HN 0.374 nan 8.210 nan 0.000 0.419 60 Q N 0.537 120.339 119.800 0.003 0.000 2.124 60 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 60 Q C 2.330 178.331 176.000 0.002 0.000 0.977 60 Q CA 1.674 57.478 55.803 0.003 0.000 0.850 60 Q CB -0.363 28.376 28.738 0.002 0.000 0.901 60 Q HN 0.616 nan 8.270 nan 0.000 0.429 61 G N 0.844 109.646 108.800 0.002 0.000 2.394 61 G HA2 -0.240 3.720 3.960 0.000 0.000 0.214 61 G HA3 -0.240 3.720 3.960 0.000 0.000 0.214 61 G C 1.077 175.978 174.900 0.002 0.000 1.176 61 G CA 0.537 45.638 45.100 0.002 0.000 0.786 61 G HN 0.286 nan 8.290 nan 0.000 0.533 62 E N 0.481 120.683 120.200 0.002 0.000 2.033 62 E HA -0.158 4.192 4.350 0.000 0.000 0.199 62 E C 2.409 179.011 176.600 0.003 0.000 1.011 62 E CA 1.274 57.676 56.400 0.003 0.000 0.815 62 E CB -0.064 29.638 29.700 0.004 0.000 0.755 62 E HN 0.331 nan 8.360 nan 0.000 0.451 63 E N -0.629 119.573 120.200 0.003 0.000 2.338 63 E HA -0.046 4.304 4.350 0.000 0.000 0.197 63 E C 1.003 177.604 176.600 0.002 0.000 1.007 63 E CA 0.849 57.250 56.400 0.003 0.000 0.849 63 E CB 0.150 29.852 29.700 0.004 0.000 0.774 63 E HN 0.412 nan 8.360 nan 0.000 0.506 64 G N 1.969 110.770 108.800 0.002 0.000 2.325 64 G HA2 -0.194 3.766 3.960 0.000 0.000 0.248 64 G HA3 -0.194 3.766 3.960 0.000 0.000 0.248 64 G C -0.612 174.289 174.900 0.002 0.000 1.108 64 G CA 0.190 45.291 45.100 0.002 0.000 0.881 64 G HN 0.322 nan 8.290 nan 0.000 0.494 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