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 1vq6_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 0.000 174.516 174.700 -0.307 0.000 1.109 1 T CA 0.000 61.940 62.100 -0.267 0.000 1.349 1 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 2 V N 2.058 121.911 119.914 -0.101 0.000 2.439 2 V HA 0.067 4.187 4.120 0.000 0.000 0.253 2 V C 1.360 177.462 176.094 0.013 0.000 1.074 2 V CA 1.978 64.276 62.300 -0.004 0.000 1.076 2 V CB -0.828 30.996 31.823 0.003 0.000 0.664 2 V HN 0.559 nan 8.190 nan 0.000 0.461 3 L N 0.223 121.392 121.223 -0.090 0.000 2.316 3 L HA 0.576 4.916 4.340 0.000 0.000 0.280 3 L C -0.436 176.358 176.870 -0.127 0.000 1.006 3 L CA -0.494 54.329 54.840 -0.027 0.000 0.836 3 L CB 0.882 42.929 42.059 -0.019 0.000 1.221 3 L HN 0.222 nan 8.230 nan 0.000 0.418 4 H N 2.273 121.343 119.070 -0.000 0.000 2.508 4 H HA 0.397 4.953 4.556 -0.000 0.000 0.344 4 H C 1.205 176.533 175.328 -0.000 0.000 1.192 4 H CA -0.406 55.642 56.048 -0.000 0.000 1.290 4 H CB 1.189 30.951 29.762 -0.000 0.000 1.571 4 H HN 0.383 nan 8.280 nan 0.000 0.555 5 V N 0.541 120.528 119.914 0.121 0.000 2.332 5 V HA -0.279 3.841 4.120 0.000 0.000 0.248 5 V C 2.091 178.220 176.094 0.059 0.000 1.055 5 V CA 1.833 64.172 62.300 0.064 0.000 1.038 5 V CB -0.572 31.279 31.823 0.047 0.000 0.651 5 V HN 0.705 nan 8.190 nan 0.000 0.450 6 Q N 0.093 119.933 119.800 0.067 0.000 2.002 6 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 6 Q C 2.352 178.373 176.000 0.035 0.000 0.988 6 Q CA 2.137 57.962 55.803 0.037 0.000 0.843 6 Q CB -0.338 28.412 28.738 0.019 0.000 0.908 6 Q HN 0.732 nan 8.270 nan 0.000 0.420 7 E N 0.359 120.588 120.200 0.049 0.000 2.169 7 E HA -0.238 4.112 4.350 0.000 0.000 0.202 7 E C 1.927 178.548 176.600 0.034 0.000 1.016 7 E CA 1.237 57.662 56.400 0.042 0.000 0.817 7 E CB -0.333 29.408 29.700 0.068 0.000 0.736 7 E HN 0.449 nan 8.360 nan 0.000 0.462 8 I N 0.406 120.999 120.570 0.037 0.000 2.406 8 I HA -0.161 4.009 4.170 0.000 0.000 0.249 8 I C 2.495 178.623 176.117 0.018 0.000 1.122 8 I CA 0.716 62.031 61.300 0.025 0.000 1.431 8 I CB -0.168 37.845 38.000 0.022 0.000 1.087 8 I HN 0.003 nan 8.210 nan 0.000 0.424 9 R N 0.654 121.166 120.500 0.019 0.000 2.148 9 R HA -0.098 4.242 4.340 0.000 0.000 0.223 9 R C 1.550 177.857 176.300 0.011 0.000 1.088 9 R CA 1.011 57.119 56.100 0.014 0.000 0.985 9 R CB -0.207 30.102 30.300 0.014 0.000 0.880 9 R HN 0.374 nan 8.270 nan 0.000 0.451 10 D N 0.643 121.050 120.400 0.012 0.000 2.183 10 D HA -0.054 4.586 4.640 0.000 0.000 0.203 10 D C 1.060 177.364 176.300 0.008 0.000 0.969 10 D CA 0.747 54.752 54.000 0.008 0.000 0.842 10 D CB 0.048 40.853 40.800 0.007 0.000 0.957 10 D HN 0.135 nan 8.370 nan 0.000 0.484 11 M N 0.310 119.916 119.600 0.010 0.000 2.231 11 M HA -0.035 4.445 4.480 0.000 0.000 0.299 11 M C 0.914 177.218 176.300 0.006 0.000 1.076 11 M CA 0.744 56.049 55.300 0.008 0.000 1.152 11 M CB 0.417 33.023 32.600 0.010 0.000 1.414 11 M HN -0.192 nan 8.290 nan 0.000 0.439 12 T N 0.328 114.885 114.554 0.005 0.000 2.943 12 T HA 0.277 4.627 4.350 0.000 0.000 0.284 12 T C -1.844 172.859 174.700 0.004 0.000 1.015 12 T CA -2.060 60.042 62.100 0.004 0.000 1.042 12 T CB 1.254 70.124 68.868 0.003 0.000 1.055 12 T HN 0.360 nan 8.240 nan 0.000 0.500 13 P HA -0.167 nan 4.420 nan 0.000 0.218 13 P C 0.977 178.279 177.300 0.003 0.000 1.154 13 P CA 1.571 64.673 63.100 0.003 0.000 0.872 13 P CB 0.066 31.767 31.700 0.003 0.000 0.790 14 A N -0.820 122.002 122.820 0.003 0.000 2.067 14 A HA -0.149 4.171 4.320 0.000 0.000 0.217 14 A C 2.008 179.594 177.584 0.003 0.000 1.156 14 A CA 1.203 53.241 52.037 0.003 0.000 0.683 14 A CB -0.830 18.172 19.000 0.002 0.000 0.808 14 A HN 0.215 nan 8.150 nan 0.000 0.455 15 E N -0.369 119.833 120.200 0.004 0.000 2.216 15 E HA -0.083 4.267 4.350 0.000 0.000 0.192 15 E C 2.176 178.779 176.600 0.005 0.000 0.988 15 E CA 0.488 56.891 56.400 0.005 0.000 0.834 15 E CB -0.063 29.641 29.700 0.005 0.000 0.772 15 E HN 0.532 nan 8.360 nan 0.000 0.479 16 R N 1.044 121.547 120.500 0.005 0.000 2.062 16 R HA -0.056 4.284 4.340 0.000 0.000 0.229 16 R C 2.131 178.434 176.300 0.003 0.000 1.128 16 R CA 0.932 57.035 56.100 0.005 0.000 0.960 16 R CB -0.176 30.127 30.300 0.005 0.000 0.855 16 R HN 0.194 nan 8.270 nan 0.000 0.432 17 E N 0.862 121.064 120.200 0.003 0.000 2.160 17 E HA -0.192 4.158 4.350 0.000 0.000 0.195 17 E C 1.994 178.595 176.600 0.002 0.000 0.991 17 E CA 1.229 57.631 56.400 0.002 0.000 0.810 17 E CB -0.074 29.628 29.700 0.002 0.000 0.742 17 E HN 0.344 nan 8.360 nan 0.000 0.466 18 A N 1.492 124.313 122.820 0.003 0.000 1.854 18 A HA -0.204 4.116 4.320 0.000 0.000 0.214 18 A C 2.096 179.682 177.584 0.003 0.000 1.192 18 A CA 1.546 53.584 52.037 0.003 0.000 0.611 18 A CB -0.369 18.633 19.000 0.003 0.000 0.832 18 A HN 0.116 nan 8.150 nan 0.000 0.442 19 E N -0.234 119.968 120.200 0.004 0.000 2.160 19 E HA -0.170 4.180 4.350 0.000 0.000 0.195 19 E C 1.700 178.301 176.600 0.002 0.000 0.991 19 E CA 1.147 57.549 56.400 0.004 0.000 0.810 19 E CB -0.407 29.296 29.700 0.006 0.000 0.742 19 E HN 0.396 nan 8.360 nan 0.000 0.466 20 L N 1.015 122.239 121.223 0.002 0.000 1.948 20 L HA -0.162 4.178 4.340 0.000 0.000 0.212 20 L C 1.793 178.663 176.870 0.000 0.000 1.074 20 L CA 2.313 57.153 54.840 0.001 0.000 0.753 20 L CB -0.995 41.065 42.059 0.001 0.000 0.888 20 L HN 0.125 nan 8.230 nan 0.000 0.432 21 D N -0.339 120.062 120.400 0.001 0.000 2.203 21 D HA -0.219 4.421 4.640 0.000 0.000 0.199 21 D C 1.690 177.990 176.300 0.000 0.000 0.997 21 D CA 1.533 55.533 54.000 0.000 0.000 0.863 21 D CB -0.034 40.767 40.800 0.001 0.000 0.928 21 D HN 0.499 nan 8.370 nan 0.000 0.458 22 D N 0.438 120.838 120.400 0.001 0.000 2.078 22 D HA -0.094 4.546 4.640 0.000 0.000 0.193 22 D C 2.519 178.819 176.300 -0.000 0.000 0.990 22 D CA 0.371 54.371 54.000 0.001 0.000 0.827 22 D CB -0.436 40.365 40.800 0.002 0.000 0.975 22 D HN 0.227 nan 8.370 nan 0.000 0.451 23 L N 0.928 122.151 121.223 -0.000 0.000 1.997 23 L HA -0.248 4.092 4.340 0.000 0.000 0.216 23 L C 2.528 179.397 176.870 -0.002 0.000 1.074 23 L CA 1.469 56.308 54.840 -0.002 0.000 0.763 23 L CB -0.450 41.608 42.059 -0.003 0.000 0.890 23 L HN 0.038 nan 8.230 nan 0.000 0.434 24 K N -0.669 119.730 120.400 -0.002 0.000 2.059 24 K HA -0.214 4.106 4.320 0.000 0.000 0.212 24 K C 2.046 178.645 176.600 -0.002 0.000 1.050 24 K CA 2.150 58.436 56.287 -0.002 0.000 0.927 24 K CB -0.430 32.069 32.500 -0.002 0.000 0.714 24 K HN 0.342 nan 8.250 nan 0.000 0.447 25 T N 0.817 115.370 114.554 -0.001 0.000 2.746 25 T HA -0.168 4.182 4.350 0.000 0.000 0.267 25 T C 1.737 176.436 174.700 -0.001 0.000 1.039 25 T CA 1.273 63.373 62.100 -0.001 0.000 1.142 25 T CB -0.109 68.759 68.868 -0.000 0.000 0.866 25 T HN 0.353 nan 8.240 nan 0.000 0.444 26 E N 0.195 120.395 120.200 -0.001 0.000 2.077 26 E HA -0.138 4.212 4.350 0.000 0.000 0.193 26 E C 2.134 178.732 176.600 -0.002 0.000 0.989 26 E CA 0.805 57.204 56.400 -0.002 0.000 0.800 26 E CB -0.133 29.566 29.700 -0.002 0.000 0.746 26 E HN 0.247 nan 8.360 nan 0.000 0.452 27 L N 0.741 121.962 121.223 -0.003 0.000 2.017 27 L HA -0.157 4.183 4.340 0.000 0.000 0.208 27 L C 2.313 179.182 176.870 -0.003 0.000 1.073 27 L CA 1.394 56.232 54.840 -0.003 0.000 0.745 27 L CB -0.656 41.401 42.059 -0.004 0.000 0.894 27 L HN 0.221 nan 8.230 nan 0.000 0.432 28 L N -0.043 121.179 121.223 -0.002 0.000 2.042 28 L HA -0.230 4.110 4.340 0.000 0.000 0.210 28 L C 2.248 179.117 176.870 -0.002 0.000 1.076 28 L CA 1.798 56.636 54.840 -0.002 0.000 0.749 28 L CB -0.826 41.232 42.059 -0.001 0.000 0.893 28 L HN 0.407 nan 8.230 nan 0.000 0.432 29 N N -0.325 118.374 118.700 -0.001 0.000 2.216 29 N HA -0.086 4.654 4.740 0.000 0.000 0.183 29 N C 1.820 177.329 175.510 -0.001 0.000 1.017 29 N CA 1.281 54.330 53.050 -0.001 0.000 0.861 29 N CB -0.334 38.152 38.487 -0.001 0.000 0.986 29 N HN 0.489 nan 8.380 nan 0.000 0.428 30 A N 1.977 124.796 122.820 -0.002 0.000 1.865 30 A HA -0.131 4.189 4.320 0.000 0.000 0.217 30 A C 2.294 179.877 177.584 -0.002 0.000 1.191 30 A CA 1.238 53.273 52.037 -0.002 0.000 0.623 30 A CB -0.496 18.502 19.000 -0.003 0.000 0.826 30 A HN 0.217 nan 8.150 nan 0.000 0.444 31 R N -0.600 119.899 120.500 -0.002 0.000 2.081 31 R HA -0.084 4.256 4.340 0.000 0.000 0.235 31 R C 2.508 178.807 176.300 -0.002 0.000 1.131 31 R CA 1.204 57.303 56.100 -0.002 0.000 0.960 31 R CB -0.516 29.782 30.300 -0.002 0.000 0.856 31 R HN 0.526 nan 8.270 nan 0.000 0.436 32 A N 0.695 123.514 122.820 -0.001 0.000 1.883 32 A HA -0.153 4.167 4.320 0.000 0.000 0.217 32 A C 2.350 179.933 177.584 -0.001 0.000 1.186 32 A CA 1.660 53.696 52.037 -0.001 0.000 0.624 32 A CB -0.672 18.327 19.000 -0.001 0.000 0.822 32 A HN 0.139 nan 8.150 nan 0.000 0.444 33 V N 0.033 119.946 119.914 -0.001 0.000 2.407 33 V HA -0.308 3.812 4.120 0.000 0.000 0.248 33 V C 2.704 178.798 176.094 -0.001 0.000 1.055 33 V CA 2.317 64.616 62.300 -0.001 0.000 1.049 33 V CB -0.768 31.054 31.823 -0.001 0.000 0.662 33 V HN 0.793 nan 8.190 nan 0.000 0.455 34 Q N -0.029 119.770 119.800 -0.001 0.000 2.079 34 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 34 Q C 2.286 178.286 176.000 -0.001 0.000 0.974 34 Q CA 1.797 57.599 55.803 -0.002 0.000 0.840 34 Q CB -0.283 28.454 28.738 -0.002 0.000 0.898 34 Q HN 0.611 nan 8.270 nan 0.000 0.430 35 A N 0.791 123.610 122.820 -0.001 0.000 1.940 35 A HA -0.098 4.222 4.320 0.000 0.000 0.219 35 A C 2.070 179.654 177.584 -0.001 0.000 1.176 35 A CA 1.626 53.662 52.037 -0.001 0.000 0.631 35 A CB -0.788 18.211 19.000 -0.001 0.000 0.814 35 A HN 0.516 nan 8.150 nan 0.000 0.446 36 A N -1.451 121.369 122.820 -0.001 0.000 2.291 36 A HA 0.421 4.741 4.320 0.000 0.000 0.220 36 A C 1.724 179.308 177.584 -0.001 0.000 1.262 36 A CA 1.059 53.095 52.037 -0.001 0.000 0.867 36 A CB -1.324 17.675 19.000 -0.001 0.000 0.888 36 A HN 1.894 nan 8.150 nan 0.000 0.487 37 G N -1.119 107.680 108.800 -0.001 0.000 2.166 37 G HA2 -0.139 3.821 3.960 0.000 0.000 0.260 37 G HA3 -0.139 3.821 3.960 0.000 0.000 0.260 37 G C 0.776 175.676 174.900 -0.001 0.000 0.986 37 G CA 0.365 45.464 45.100 -0.001 0.000 0.683 37 G HN 1.558 nan 8.290 nan 0.000 0.527 38 G N -0.227 108.573 108.800 -0.001 0.000 2.195 38 G HA2 0.531 4.491 3.960 0.000 0.000 0.264 38 G HA3 0.531 4.491 3.960 0.000 0.000 0.264 38 G C 1.139 176.038 174.900 -0.001 0.000 1.148 38 G CA 0.691 45.791 45.100 -0.001 0.000 1.023 38 G HN 1.406 nan 8.290 nan 0.000 0.429 39 A N 5.265 128.085 122.820 -0.001 0.000 2.067 39 A HA 0.134 4.454 4.320 0.000 0.000 0.217 39 A C 0.454 178.038 177.584 -0.001 0.000 1.156 39 A CA 0.658 52.694 52.037 -0.001 0.000 0.683 39 A CB -0.415 18.584 19.000 -0.001 0.000 0.808 39 A HN 0.579 nan 8.150 nan 0.000 0.455 40 P HA -0.055 nan 4.420 nan 0.000 0.274 40 P C -0.097 177.203 177.300 -0.001 0.000 1.370 40 P CA 0.222 63.322 63.100 -0.001 0.000 0.760 40 P CB -0.537 31.163 31.700 -0.000 0.000 1.308 41 E N 1.047 121.247 120.200 -0.001 0.000 2.563 41 E HA 0.104 4.454 4.350 0.000 0.000 0.260 41 E C 0.475 177.074 176.600 -0.002 0.000 1.391 41 E CA 0.159 56.558 56.400 -0.002 0.000 1.079 41 E CB 0.101 29.800 29.700 -0.002 0.000 0.984 41 E HN 0.104 nan 8.360 nan 0.000 0.563 42 N N 0.162 118.860 118.700 -0.002 0.000 2.820 42 N HA 0.076 4.816 4.740 0.000 0.000 0.209 42 N C -2.438 173.069 175.510 -0.004 0.000 1.406 42 N CA -0.403 52.645 53.050 -0.003 0.000 0.916 42 N CB 0.974 39.460 38.487 -0.002 0.000 1.532 42 N HN 0.169 nan 8.380 nan 0.000 0.559 43 P HA -0.238 nan 4.420 nan 0.000 0.228 43 P C 1.497 178.793 177.300 -0.006 0.000 1.153 43 P CA 1.855 64.952 63.100 -0.004 0.000 0.897 43 P CB 0.195 31.892 31.700 -0.004 0.000 0.782 44 G N -1.361 107.436 108.800 -0.006 0.000 2.432 44 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 44 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 44 G C 1.701 176.595 174.900 -0.011 0.000 1.135 44 G CA 0.600 45.695 45.100 -0.009 0.000 0.767 44 G HN 0.252 nan 8.290 nan 0.000 0.550 45 R N -0.380 120.114 120.500 -0.009 0.000 2.055 45 R HA 0.169 4.509 4.340 0.000 0.000 0.226 45 R C 2.498 178.792 176.300 -0.010 0.000 1.135 45 R CA 0.873 56.968 56.100 -0.010 0.000 0.959 45 R CB -0.417 29.878 30.300 -0.007 0.000 0.854 45 R HN 0.387 nan 8.270 nan 0.000 0.431 46 I N 1.386 121.951 120.570 -0.008 0.000 2.502 46 I HA -0.334 3.836 4.170 0.000 0.000 0.258 46 I C 2.213 178.325 176.117 -0.009 0.000 1.172 46 I CA 1.497 62.792 61.300 -0.007 0.000 1.430 46 I CB -0.003 37.993 38.000 -0.006 0.000 1.086 46 I HN 0.155 nan 8.210 nan 0.000 0.440 47 K N 0.199 120.593 120.400 -0.010 0.000 2.098 47 K HA -0.123 4.197 4.320 0.000 0.000 0.203 47 K C 1.911 178.502 176.600 -0.015 0.000 1.051 47 K CA 0.789 57.069 56.287 -0.011 0.000 0.957 47 K CB 0.053 32.546 32.500 -0.011 0.000 0.738 47 K HN 0.217 nan 8.250 nan 0.000 0.447 48 E N 1.131 121.321 120.200 -0.018 0.000 2.106 48 E HA -0.130 4.220 4.350 0.000 0.000 0.192 48 E C 2.079 178.666 176.600 -0.022 0.000 0.984 48 E CA 0.713 57.099 56.400 -0.024 0.000 0.806 48 E CB -0.104 29.579 29.700 -0.028 0.000 0.750 48 E HN 0.318 nan 8.360 nan 0.000 0.458 49 L N 0.492 121.705 121.223 -0.016 0.000 2.079 49 L HA -0.198 4.142 4.340 0.000 0.000 0.210 49 L C 2.575 179.438 176.870 -0.012 0.000 1.081 49 L CA 1.334 56.167 54.840 -0.013 0.000 0.752 49 L CB -0.229 41.825 42.059 -0.009 0.000 0.896 49 L HN 0.030 nan 8.230 nan 0.000 0.433 50 R N -0.348 120.145 120.500 -0.012 0.000 2.073 50 R HA -0.106 4.234 4.340 0.000 0.000 0.229 50 R C 2.298 178.590 176.300 -0.013 0.000 1.120 50 R CA 1.024 57.117 56.100 -0.011 0.000 0.967 50 R CB -0.204 30.090 30.300 -0.009 0.000 0.862 50 R HN 0.307 nan 8.270 nan 0.000 0.436 51 K N 0.559 120.949 120.400 -0.017 0.000 2.057 51 K HA -0.037 4.283 4.320 0.000 0.000 0.206 51 K C 2.208 178.795 176.600 -0.022 0.000 1.050 51 K CA 1.213 57.488 56.287 -0.020 0.000 0.935 51 K CB -0.120 32.365 32.500 -0.025 0.000 0.715 51 K HN 0.122 nan 8.250 nan 0.000 0.439 52 A N 1.664 124.470 122.820 -0.024 0.000 1.908 52 A HA -0.171 4.149 4.320 0.000 0.000 0.218 52 A C 2.103 179.679 177.584 -0.014 0.000 1.181 52 A CA 1.375 53.399 52.037 -0.023 0.000 0.627 52 A CB -0.629 18.358 19.000 -0.022 0.000 0.818 52 A HN 0.184 nan 8.150 nan 0.000 0.445 53 I N -0.388 120.175 120.570 -0.011 0.000 2.226 53 I HA -0.276 3.894 4.170 0.000 0.000 0.245 53 I C 2.964 179.077 176.117 -0.007 0.000 1.100 53 I CA 0.999 62.294 61.300 -0.007 0.000 1.374 53 I CB -0.374 37.622 38.000 -0.006 0.000 1.057 53 I HN 0.375 nan 8.210 nan 0.000 0.413 54 A N 0.993 123.808 122.820 -0.008 0.000 1.877 54 A HA -0.191 4.129 4.320 0.000 0.000 0.216 54 A C 2.416 179.996 177.584 -0.006 0.000 1.186 54 A CA 1.352 53.385 52.037 -0.007 0.000 0.620 54 A CB -0.540 18.455 19.000 -0.008 0.000 0.822 54 A HN 0.295 nan 8.150 nan 0.000 0.443 55 R N -0.449 120.046 120.500 -0.009 0.000 2.083 55 R HA -0.125 4.215 4.340 0.000 0.000 0.237 55 R C 2.068 178.366 176.300 -0.002 0.000 1.137 55 R CA 1.746 57.843 56.100 -0.007 0.000 0.951 55 R CB -0.658 29.635 30.300 -0.011 0.000 0.851 55 R HN 0.594 nan 8.270 nan 0.000 0.434 56 I N 1.169 121.738 120.570 -0.002 0.000 2.127 56 I HA -0.308 3.862 4.170 0.000 0.000 0.241 56 I C 2.262 178.379 176.117 0.001 0.000 1.075 56 I CA 1.568 62.869 61.300 0.001 0.000 1.334 56 I CB -0.342 37.658 38.000 0.000 0.000 1.040 56 I HN 0.154 nan 8.210 nan 0.000 0.405 57 K N 0.243 120.642 120.400 -0.001 0.000 2.103 57 K HA -0.143 4.176 4.320 0.000 0.000 0.207 57 K C 2.091 178.691 176.600 0.000 0.000 1.048 57 K CA 1.858 58.145 56.287 -0.000 0.000 0.930 57 K CB -0.369 32.130 32.500 -0.001 0.000 0.716 57 K HN 0.341 nan 8.250 nan 0.000 0.444 58 T N 1.759 116.313 114.554 -0.000 0.000 2.746 58 T HA -0.091 4.259 4.350 0.000 0.000 0.267 58 T C 1.809 176.510 174.700 0.002 0.000 1.039 58 T CA 1.011 63.111 62.100 0.000 0.000 1.142 58 T CB -0.054 68.814 68.868 -0.000 0.000 0.866 58 T HN 0.073 nan 8.240 nan 0.000 0.444 59 I N 1.604 122.175 120.570 0.003 0.000 2.353 59 I HA -0.081 4.089 4.170 0.000 0.000 0.248 59 I C 2.478 178.597 176.117 0.004 0.000 1.119 59 I CA 1.177 62.480 61.300 0.004 0.000 1.417 59 I CB -1.425 36.579 38.000 0.006 0.000 1.078 59 I HN 0.379 nan 8.210 nan 0.000 0.421 60 Q N 0.792 120.594 119.800 0.003 0.000 2.181 60 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 60 Q C 2.302 178.304 176.000 0.002 0.000 0.980 60 Q CA 1.601 57.406 55.803 0.003 0.000 0.862 60 Q CB -0.394 28.345 28.738 0.002 0.000 0.905 60 Q HN 0.630 nan 8.270 nan 0.000 0.429 61 G N 1.356 110.157 108.800 0.002 0.000 2.404 61 G HA2 -0.234 3.726 3.960 0.000 0.000 0.214 61 G HA3 -0.234 3.726 3.960 0.000 0.000 0.214 61 G C 1.119 176.020 174.900 0.002 0.000 1.189 61 G CA 0.522 45.623 45.100 0.002 0.000 0.789 61 G HN 0.305 nan 8.290 nan 0.000 0.533 62 E N 0.694 120.896 120.200 0.002 0.000 2.058 62 E HA -0.139 4.211 4.350 0.000 0.000 0.194 62 E C 2.303 178.905 176.600 0.003 0.000 0.997 62 E CA 1.141 57.543 56.400 0.003 0.000 0.801 62 E CB -0.108 29.594 29.700 0.004 0.000 0.746 62 E HN 0.342 nan 8.360 nan 0.000 0.450 63 E N -0.499 119.703 120.200 0.003 0.000 2.347 63 E HA -0.059 4.291 4.350 0.000 0.000 0.196 63 E C 1.403 178.004 176.600 0.003 0.000 1.008 63 E CA 0.863 57.265 56.400 0.003 0.000 0.852 63 E CB 0.257 29.959 29.700 0.004 0.000 0.783 63 E HN 0.473 nan 8.360 nan 0.000 0.505 64 G N 1.221 110.023 108.800 0.002 0.000 2.159 64 G HA2 -0.226 3.734 3.960 0.000 0.000 0.227 64 G HA3 -0.226 3.734 3.960 0.000 0.000 0.227 64 G C -0.182 174.719 174.900 0.002 0.000 0.986 64 G CA 0.194 45.295 45.100 0.002 0.000 0.651 64 G HN 0.374 nan 8.290 nan 0.000 0.523 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