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 2xmj_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGH EVE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 I N 1.324 121.892 120.570 -0.003 0.000 2.377 3 I HA 0.511 4.689 4.170 0.012 0.000 0.293 3 I C 0.014 176.128 176.117 -0.005 0.000 0.987 3 I CA -0.623 60.675 61.300 -0.003 0.000 1.185 3 I CB 1.844 39.842 38.000 -0.002 0.000 1.341 3 I HN 0.665 nan 8.210 nan 0.000 0.455 4 Q N 6.761 126.558 119.800 -0.004 0.000 2.333 4 Q HA 0.710 5.057 4.340 0.012 0.000 0.267 4 Q C -1.740 174.257 176.000 -0.005 0.000 1.012 4 Q CA -0.626 55.173 55.803 -0.006 0.000 0.824 4 Q CB 2.010 30.745 28.738 -0.006 0.000 1.290 4 Q HN 0.598 nan 8.270 nan 0.000 0.449 5 L N 1.482 122.700 121.223 -0.007 0.000 2.309 5 L HA 0.653 5.000 4.340 0.012 0.000 0.261 5 L C -0.627 176.238 176.870 -0.008 0.000 1.021 5 L CA -0.918 53.918 54.840 -0.006 0.000 0.823 5 L CB 2.719 44.776 42.059 -0.005 0.000 1.366 5 L HN 0.573 nan 8.230 nan 0.000 0.423 6 T N 1.073 115.624 114.554 -0.005 0.000 2.792 6 T HA 0.513 4.871 4.350 0.012 0.000 0.280 6 T C -0.555 174.143 174.700 -0.002 0.000 0.990 6 T CA -0.355 61.741 62.100 -0.006 0.000 0.960 6 T CB 1.653 70.520 68.868 -0.002 0.000 0.939 6 T HN 0.225 nan 8.240 nan 0.000 0.439 7 V N 6.688 126.596 119.914 -0.010 0.000 2.383 7 V HA 0.245 4.372 4.120 0.012 0.000 0.264 7 V C -1.958 174.137 176.094 0.001 0.000 1.001 7 V CA -1.595 60.701 62.300 -0.006 0.000 0.828 7 V CB 1.224 33.022 31.823 -0.042 0.000 1.069 7 V HN 0.587 nan 8.190 nan 0.000 0.451 8 P HA -0.108 nan 4.420 nan 0.000 0.222 8 P C 1.762 179.089 177.300 0.044 0.000 1.147 8 P CA 1.394 64.509 63.100 0.025 0.000 0.790 8 P CB 0.064 31.779 31.700 0.025 0.000 0.780 9 T N -3.114 111.496 114.554 0.093 0.000 3.007 9 T HA -0.033 4.325 4.350 0.012 0.000 0.270 9 T C 0.938 175.729 174.700 0.151 0.000 1.107 9 T CA 0.344 62.549 62.100 0.176 0.000 1.118 9 T CB -0.997 68.076 68.868 0.342 0.000 0.889 9 T HN 0.045 nan 8.240 nan 0.000 0.506 10 I N 2.126 122.700 120.570 0.007 0.000 2.483 10 I HA 0.224 4.402 4.170 0.012 0.000 0.291 10 I C 1.480 177.592 176.117 -0.008 0.000 1.112 10 I CA -0.407 60.849 61.300 -0.073 0.000 1.350 10 I CB 0.574 38.486 38.000 -0.147 0.000 1.419 10 I HN 0.230 nan 8.210 nan 0.000 0.523 11 A N 6.316 129.151 122.820 0.025 0.000 2.147 11 A HA 0.171 4.499 4.320 0.012 0.000 0.211 11 A C 0.733 178.323 177.584 0.010 0.000 1.160 11 A CA 0.574 52.625 52.037 0.023 0.000 0.781 11 A CB -0.061 18.962 19.000 0.039 0.000 0.842 11 A HN 0.844 nan 8.150 nan 0.000 0.475 12 C N -4.134 115.169 119.300 0.004 0.000 3.249 12 C HA 0.655 5.122 4.460 0.012 0.000 0.350 12 C C 0.975 175.961 174.990 -0.007 0.000 1.431 12 C CA 0.071 59.090 59.018 0.001 0.000 1.209 12 C CB 0.824 28.569 27.740 0.008 0.000 1.546 12 C HN 0.275 nan 8.230 nan 0.000 0.450 13 E N 1.208 121.405 120.200 -0.005 0.000 2.118 13 E HA -0.031 4.326 4.350 0.012 0.000 0.195 13 E C 2.044 178.641 176.600 -0.006 0.000 0.992 13 E CA 2.519 58.914 56.400 -0.009 0.000 0.804 13 E CB -0.400 29.297 29.700 -0.005 0.000 0.741 13 E HN 0.929 nan 8.360 nan 0.000 0.458 14 A N -0.314 122.508 122.820 0.003 0.000 1.978 14 A HA -0.211 4.117 4.320 0.012 0.000 0.220 14 A C 2.500 180.094 177.584 0.016 0.000 1.170 14 A CA 1.551 53.595 52.037 0.011 0.000 0.636 14 A CB -0.912 18.100 19.000 0.019 0.000 0.810 14 A HN 0.506 nan 8.150 nan 0.000 0.448 15 C N -1.213 118.094 119.300 0.011 0.000 2.457 15 C HA 0.177 4.645 4.460 0.012 0.000 0.278 15 C C 3.280 178.217 174.990 -0.089 0.000 1.309 15 C CA 0.423 59.436 59.018 -0.008 0.000 1.735 15 C CB -1.294 26.435 27.740 -0.018 0.000 1.992 15 C HN 0.714 nan 8.230 nan 0.000 0.493 16 A N 0.829 123.606 122.820 -0.071 0.000 1.908 16 A HA -0.230 4.098 4.320 0.012 0.000 0.218 16 A C 2.044 179.599 177.584 -0.048 0.000 1.181 16 A CA 2.262 54.256 52.037 -0.072 0.000 0.627 16 A CB -0.573 18.399 19.000 -0.048 0.000 0.818 16 A HN 0.541 nan 8.150 nan 0.000 0.445 17 E N 0.186 120.371 120.200 -0.025 0.000 2.077 17 E HA -0.046 4.311 4.350 0.012 0.000 0.193 17 E C 2.063 178.660 176.600 -0.005 0.000 0.989 17 E CA 1.557 57.950 56.400 -0.012 0.000 0.800 17 E CB -0.522 29.176 29.700 -0.003 0.000 0.746 17 E HN 0.462 nan 8.360 nan 0.000 0.452 18 A N -0.003 122.820 122.820 0.005 0.000 1.902 18 A HA -0.143 4.184 4.320 0.012 0.000 0.217 18 A C 2.523 180.118 177.584 0.019 0.000 1.181 18 A CA 1.693 53.748 52.037 0.029 0.000 0.623 18 A CB -0.813 18.233 19.000 0.076 0.000 0.818 18 A HN 0.193 nan 8.150 nan 0.000 0.443 19 V N -0.234 119.665 119.914 -0.026 0.000 2.343 19 V HA -0.231 3.897 4.120 0.012 0.000 0.247 19 V C 2.746 178.827 176.094 -0.021 0.000 1.051 19 V CA 2.456 64.732 62.300 -0.040 0.000 1.036 19 V CB -1.251 30.489 31.823 -0.138 0.000 0.654 19 V HN 0.618 nan 8.190 nan 0.000 0.451 20 T N -0.284 114.256 114.554 -0.024 0.000 2.684 20 T HA -0.247 4.110 4.350 0.012 0.000 0.267 20 T C 1.937 176.635 174.700 -0.004 0.000 1.036 20 T CA 1.737 63.828 62.100 -0.014 0.000 1.148 20 T CB -0.237 68.621 68.868 -0.015 0.000 0.863 20 T HN 0.470 nan 8.240 nan 0.000 0.436 21 K N 0.943 121.343 120.400 0.001 0.000 2.148 21 K HA 0.093 4.421 4.320 0.012 0.000 0.204 21 K C 2.637 179.244 176.600 0.011 0.000 1.050 21 K CA 0.975 57.266 56.287 0.006 0.000 0.942 21 K CB -0.238 32.268 32.500 0.009 0.000 0.724 21 K HN 0.276 nan 8.250 nan 0.000 0.446 22 A N 1.003 123.833 122.820 0.016 0.000 1.902 22 A HA -0.132 4.196 4.320 0.012 0.000 0.217 22 A C 2.346 179.938 177.584 0.014 0.000 1.181 22 A CA 1.427 53.477 52.037 0.021 0.000 0.623 22 A CB -0.631 18.390 19.000 0.036 0.000 0.818 22 A HN 0.066 nan 8.150 nan 0.000 0.443 23 V N -0.150 119.769 119.914 0.008 0.000 2.307 23 V HA -0.303 3.825 4.120 0.012 0.000 0.245 23 V C 2.573 178.669 176.094 0.004 0.000 1.045 23 V CA 2.238 64.540 62.300 0.004 0.000 1.024 23 V CB -0.892 30.931 31.823 -0.001 0.000 0.651 23 V HN 0.650 nan 8.190 nan 0.000 0.449 24 Q N -0.235 119.567 119.800 0.003 0.000 2.291 24 Q HA -0.198 4.149 4.340 0.012 0.000 0.205 24 Q C 2.067 178.069 176.000 0.004 0.000 0.970 24 Q CA 1.312 57.117 55.803 0.002 0.000 0.876 24 Q CB -0.297 28.442 28.738 0.001 0.000 0.935 24 Q HN 0.627 nan 8.270 nan 0.000 0.455 25 N N 0.816 119.520 118.700 0.006 0.000 2.364 25 N HA -0.165 4.583 4.740 0.012 0.000 0.183 25 N C 0.889 176.402 175.510 0.005 0.000 1.022 25 N CA 1.144 54.198 53.050 0.006 0.000 0.883 25 N CB 0.251 38.743 38.487 0.008 0.000 0.965 25 N HN 0.308 nan 8.380 nan 0.000 0.438 26 E N -1.866 118.337 120.200 0.005 0.000 2.413 26 E HA 0.049 4.406 4.350 0.012 0.000 0.203 26 E C -0.565 176.037 176.600 0.003 0.000 0.957 26 E CA 0.144 56.547 56.400 0.004 0.000 0.950 26 E CB 0.537 30.240 29.700 0.005 0.000 0.957 26 E HN 0.175 nan 8.360 nan 0.000 0.497 27 D N -0.164 120.237 120.400 0.003 0.000 2.358 27 D HA 0.262 4.909 4.640 0.012 0.000 0.253 27 D C 0.242 176.543 176.300 0.001 0.000 1.288 27 D CA -0.312 53.688 54.000 0.002 0.000 0.950 27 D CB 1.198 41.999 40.800 0.001 0.000 1.197 27 D HN -0.011 nan 8.370 nan 0.000 0.550 28 A N 3.065 125.885 122.820 0.001 0.000 2.019 28 A HA -0.163 4.164 4.320 0.012 0.000 0.219 28 A C 1.662 179.246 177.584 0.000 0.000 1.164 28 A CA 1.261 53.298 52.037 0.001 0.000 0.644 28 A CB -0.048 18.952 19.000 0.001 0.000 0.805 28 A HN 0.479 nan 8.150 nan 0.000 0.449 29 Q N -0.477 119.323 119.800 -0.000 0.000 2.403 29 Q HA 0.430 4.777 4.340 0.012 0.000 0.203 29 Q C 0.713 176.712 176.000 -0.001 0.000 0.932 29 Q CA 0.541 56.344 55.803 -0.001 0.000 0.945 29 Q CB -0.184 28.554 28.738 -0.000 0.000 1.045 29 Q HN 0.610 nan 8.270 nan 0.000 0.511 30 A N 0.640 123.459 122.820 -0.001 0.000 2.445 30 A HA 0.430 4.758 4.320 0.012 0.000 0.242 30 A C 0.291 177.873 177.584 -0.003 0.000 1.075 30 A CA 0.126 52.162 52.037 -0.002 0.000 0.777 30 A CB 0.141 19.140 19.000 -0.002 0.000 1.013 30 A HN 0.278 nan 8.150 nan 0.000 0.493 31 T N -1.222 113.329 114.554 -0.004 0.000 2.893 31 T HA 0.686 5.044 4.350 0.012 0.000 0.291 31 T C -0.715 173.980 174.700 -0.007 0.000 1.028 31 T CA -0.702 61.394 62.100 -0.005 0.000 0.995 31 T CB 1.419 70.284 68.868 -0.005 0.000 1.051 31 T HN 0.804 nan 8.240 nan 0.000 0.470 32 V N 2.203 122.111 119.914 -0.009 0.000 2.686 32 V HA 0.615 4.743 4.120 0.012 0.000 0.306 32 V C -0.849 175.236 176.094 -0.014 0.000 1.065 32 V CA -0.782 61.511 62.300 -0.013 0.000 0.894 32 V CB 1.858 33.671 31.823 -0.016 0.000 1.004 32 V HN 0.994 nan 8.190 nan 0.000 0.424 33 Q N 2.661 122.452 119.800 -0.015 0.000 2.353 33 Q HA 0.746 5.094 4.340 0.012 0.000 0.268 33 Q C -1.980 174.007 176.000 -0.020 0.000 1.045 33 Q CA -0.426 55.368 55.803 -0.016 0.000 0.811 33 Q CB 2.479 31.210 28.738 -0.012 0.000 1.305 33 Q HN 0.605 nan 8.270 nan 0.000 0.447 34 V N 3.413 123.313 119.914 -0.023 0.000 2.588 34 V HA 0.313 4.440 4.120 0.012 0.000 0.304 34 V C -0.527 175.553 176.094 -0.023 0.000 1.042 34 V CA -0.885 61.398 62.300 -0.028 0.000 0.877 34 V CB 1.928 33.727 31.823 -0.040 0.000 0.996 34 V HN 0.736 nan 8.190 nan 0.000 0.425 35 D N 3.639 124.026 120.400 -0.021 0.000 2.274 35 D HA 0.341 4.989 4.640 0.012 0.000 0.239 35 D C 0.668 176.957 176.300 -0.018 0.000 1.104 35 D CA -0.360 53.630 54.000 -0.016 0.000 0.840 35 D CB 1.967 42.760 40.800 -0.012 0.000 1.100 35 D HN 0.472 nan 8.370 nan 0.000 0.477 36 L N 2.700 123.913 121.223 -0.015 0.000 2.552 36 L HA -0.031 4.316 4.340 0.012 0.000 0.227 36 L C 2.002 178.866 176.870 -0.010 0.000 1.146 36 L CA 0.553 55.384 54.840 -0.015 0.000 0.858 36 L CB 0.070 42.121 42.059 -0.012 0.000 0.969 36 L HN 0.394 nan 8.230 nan 0.000 0.451 37 T N -1.593 112.956 114.554 -0.008 0.000 3.046 37 T HA -0.055 4.303 4.350 0.012 0.000 0.242 37 T C 2.009 176.706 174.700 -0.005 0.000 1.018 37 T CA 1.131 63.228 62.100 -0.005 0.000 1.131 37 T CB 0.218 69.083 68.868 -0.004 0.000 0.904 37 T HN 0.412 nan 8.240 nan 0.000 0.459 38 S N 1.118 116.814 115.700 -0.007 0.000 2.489 38 S HA 0.011 4.488 4.470 0.012 0.000 0.228 38 S C 0.860 175.455 174.600 -0.008 0.000 0.995 38 S CA 0.407 58.604 58.200 -0.006 0.000 0.934 38 S CB -0.205 62.992 63.200 -0.006 0.000 0.771 38 S HN 0.299 nan 8.310 nan 0.000 0.522 39 K N -0.006 120.387 120.400 -0.012 0.000 3.341 39 K HA -0.126 4.202 4.320 0.012 0.000 0.305 39 K C -0.769 175.819 176.600 -0.020 0.000 1.270 39 K CA 0.933 57.209 56.287 -0.018 0.000 0.897 39 K CB -2.314 30.179 32.500 -0.011 0.000 1.264 39 K HN 0.608 nan 8.250 nan 0.000 0.468 40 K N 0.930 121.319 120.400 -0.017 0.000 2.276 40 K HA 0.371 4.698 4.320 0.012 0.000 0.283 40 K C 0.181 176.768 176.600 -0.022 0.000 1.044 40 K CA -0.382 55.895 56.287 -0.016 0.000 0.944 40 K CB 1.360 33.853 32.500 -0.012 0.000 1.012 40 K HN -0.135 nan 8.250 nan 0.000 0.472 41 V N 3.346 123.246 119.914 -0.023 0.000 2.350 41 V HA 0.171 4.299 4.120 0.012 0.000 0.285 41 V C -0.379 175.704 176.094 -0.018 0.000 1.014 41 V CA -0.721 61.563 62.300 -0.026 0.000 0.831 41 V CB 1.535 33.337 31.823 -0.035 0.000 1.000 41 V HN 0.755 nan 8.190 nan 0.000 0.433 42 T N 6.914 121.458 114.554 -0.016 0.000 2.758 42 T HA 0.680 5.037 4.350 0.012 0.000 0.285 42 T C -0.263 174.431 174.700 -0.011 0.000 0.981 42 T CA -0.076 62.017 62.100 -0.012 0.000 0.965 42 T CB 0.713 69.575 68.868 -0.010 0.000 0.927 42 T HN 0.389 nan 8.240 nan 0.000 0.448 43 I N 2.606 123.171 120.570 -0.009 0.000 2.465 43 I HA 0.343 4.520 4.170 0.012 0.000 0.291 43 I C 0.062 176.176 176.117 -0.005 0.000 1.014 43 I CA -0.752 60.544 61.300 -0.008 0.000 1.093 43 I CB 2.170 40.165 38.000 -0.007 0.000 1.267 43 I HN 0.450 nan 8.210 nan 0.000 0.431 44 T N 4.171 118.722 114.554 -0.005 0.000 2.770 44 T HA 0.499 4.857 4.350 0.012 0.000 0.297 44 T C -0.396 174.302 174.700 -0.003 0.000 0.997 44 T CA -0.430 61.668 62.100 -0.004 0.000 0.949 44 T CB 0.960 69.826 68.868 -0.004 0.000 0.941 44 T HN 0.618 nan 8.240 nan 0.000 0.457 45 S N 1.246 116.945 115.700 -0.002 0.000 2.565 45 S HA 0.631 5.109 4.470 0.012 0.000 0.269 45 S C 0.951 175.551 174.600 -0.001 0.000 1.153 45 S CA -0.109 58.090 58.200 -0.001 0.000 0.835 45 S CB 0.956 64.155 63.200 -0.001 0.000 1.122 45 S HN 0.641 nan 8.310 nan 0.000 0.462 46 A N 2.143 124.963 122.820 -0.000 0.000 2.066 46 A HA 0.311 4.639 4.320 0.012 0.000 0.218 46 A C 0.753 178.337 177.584 0.000 0.000 1.157 46 A CA 0.633 52.670 52.037 -0.000 0.000 0.670 46 A CB -0.654 18.346 19.000 0.000 0.000 0.804 46 A HN 0.684 nan 8.150 nan 0.000 0.453 47 L N -0.342 120.882 121.223 0.000 0.000 2.418 47 L HA 0.452 4.799 4.340 0.012 0.000 0.265 47 L C 1.135 178.006 176.870 0.001 0.000 1.143 47 L CA -0.509 54.332 54.840 0.001 0.000 0.809 47 L CB 0.685 42.745 42.059 0.002 0.000 1.124 47 L HN 0.285 nan 8.230 nan 0.000 0.456 48 G N 0.049 108.850 108.800 0.001 0.000 2.562 48 G HA2 0.102 4.070 3.960 0.012 0.000 0.275 48 G HA3 0.102 4.070 3.960 0.012 0.000 0.275 48 G C 0.567 175.468 174.900 0.001 0.000 1.196 48 G CA -0.327 44.774 45.100 0.001 0.000 0.908 48 G HN 0.866 nan 8.290 nan 0.000 0.524 49 E N -0.085 120.116 120.200 0.001 0.000 2.110 49 E HA -0.140 4.218 4.350 0.012 0.000 0.193 49 E C 2.497 179.099 176.600 0.003 0.000 0.988 49 E CA 1.874 58.275 56.400 0.002 0.000 0.804 49 E CB -0.081 29.620 29.700 0.001 0.000 0.745 49 E HN 0.643 nan 8.360 nan 0.000 0.458 50 E N 0.873 121.074 120.200 0.003 0.000 2.072 50 E HA -0.236 4.122 4.350 0.012 0.000 0.191 50 E C 1.806 178.408 176.600 0.005 0.000 0.985 50 E CA 1.419 57.822 56.400 0.004 0.000 0.801 50 E CB -0.741 28.961 29.700 0.003 0.000 0.750 50 E HN 0.490 nan 8.360 nan 0.000 0.452 51 Q N -0.410 119.392 119.800 0.004 0.000 2.096 51 Q HA -0.059 4.289 4.340 0.012 0.000 0.204 51 Q C 2.511 178.515 176.000 0.006 0.000 0.982 51 Q CA 1.582 57.387 55.803 0.005 0.000 0.850 51 Q CB -0.270 28.470 28.738 0.004 0.000 0.901 51 Q HN 0.558 nan 8.270 nan 0.000 0.422 52 L N -0.084 121.142 121.223 0.005 0.000 2.056 52 L HA -0.164 4.184 4.340 0.012 0.000 0.207 52 L C 2.495 179.370 176.870 0.008 0.000 1.078 52 L CA 1.069 55.912 54.840 0.005 0.000 0.749 52 L CB -0.328 41.733 42.059 0.002 0.000 0.901 52 L HN 0.141 nan 8.230 nan 0.000 0.433 53 R N -0.570 119.935 120.500 0.008 0.000 2.083 53 R HA -0.150 4.197 4.340 0.012 0.000 0.237 53 R C 2.312 178.621 176.300 0.014 0.000 1.137 53 R CA 1.996 58.102 56.100 0.011 0.000 0.951 53 R CB -0.689 29.617 30.300 0.009 0.000 0.851 53 R HN 0.313 nan 8.270 nan 0.000 0.434 54 T N 0.733 115.294 114.554 0.011 0.000 2.746 54 T HA -0.144 4.213 4.350 0.012 0.000 0.267 54 T C 1.905 176.614 174.700 0.015 0.000 1.039 54 T CA 1.418 63.525 62.100 0.012 0.000 1.142 54 T CB -0.248 68.625 68.868 0.009 0.000 0.866 54 T HN 0.403 nan 8.240 nan 0.000 0.444 55 A N 1.089 123.918 122.820 0.015 0.000 1.902 55 A HA -0.031 4.296 4.320 0.012 0.000 0.217 55 A C 2.277 179.878 177.584 0.028 0.000 1.181 55 A CA 1.291 53.339 52.037 0.018 0.000 0.623 55 A CB -0.755 18.253 19.000 0.014 0.000 0.818 55 A HN 0.533 nan 8.150 nan 0.000 0.443 56 I N -0.398 120.191 120.570 0.031 0.000 2.252 56 I HA -0.232 3.945 4.170 0.012 0.000 0.245 56 I C 2.942 179.101 176.117 0.069 0.000 1.102 56 I CA 0.965 62.296 61.300 0.051 0.000 1.385 56 I CB -0.322 37.700 38.000 0.037 0.000 1.064 56 I HN 0.350 nan 8.210 nan 0.000 0.414 57 A N -0.329 122.519 122.820 0.047 0.000 1.902 57 A HA -0.215 4.112 4.320 0.012 0.000 0.217 57 A C 2.476 180.076 177.584 0.026 0.000 1.181 57 A CA 2.059 54.119 52.037 0.039 0.000 0.623 57 A CB -0.773 18.242 19.000 0.025 0.000 0.818 57 A HN 0.346 nan 8.150 nan 0.000 0.443 58 S N -0.526 115.187 115.700 0.022 0.000 2.400 58 S HA -0.037 4.441 4.470 0.012 0.000 0.232 58 S C 1.903 176.511 174.600 0.015 0.000 1.025 58 S CA 1.232 59.440 58.200 0.014 0.000 0.993 58 S CB -0.355 62.853 63.200 0.013 0.000 0.808 58 S HN 0.781 nan 8.310 nan 0.000 0.478 59 A N -0.342 122.498 122.820 0.033 0.000 2.235 59 A HA 0.451 4.778 4.320 0.012 0.000 0.208 59 A C 1.582 179.175 177.584 0.015 0.000 1.172 59 A CA 0.993 53.057 52.037 0.045 0.000 0.786 59 A CB -0.819 18.234 19.000 0.089 0.000 0.804 59 A HN 1.160 nan 8.150 nan 0.000 0.479 60 G N -1.937 106.850 108.800 -0.022 0.000 2.159 60 G HA2 -0.169 3.799 3.960 0.012 0.000 0.227 60 G HA3 -0.169 3.799 3.960 0.012 0.000 0.227 60 G C 0.050 174.802 174.900 -0.247 0.000 0.986 60 G CA 0.192 45.218 45.100 -0.123 0.000 0.651 60 G HN 0.637 nan 8.290 nan 0.000 0.523 61 H N 0.513 119.583 119.070 -0.000 0.000 2.615 61 H HA 0.617 5.173 4.556 -0.000 0.000 0.346 61 H C -0.084 175.244 175.328 -0.000 0.000 1.200 61 H CA 0.395 56.443 56.048 -0.000 0.000 1.264 61 H CB 1.756 31.518 29.762 -0.000 0.000 1.699 61 H HN 0.475 nan 8.280 nan 0.000 0.567 62 E N -0.132 120.147 120.200 0.132 0.000 2.227 62 E HA 0.546 4.903 4.350 0.012 0.000 0.268 62 E C -0.756 175.881 176.600 0.061 0.000 0.907 62 E CA -1.061 55.380 56.400 0.068 0.000 0.786 62 E CB 1.907 31.630 29.700 0.039 0.000 1.191 62 E HN 0.338 nan 8.360 nan 0.000 0.411 63 V N 1.316 121.254 119.914 0.040 0.000 2.459 63 V HA 0.382 4.510 4.120 0.012 0.000 0.295 63 V C 0.677 176.783 176.094 0.019 0.000 1.029 63 V CA -0.884 61.433 62.300 0.027 0.000 0.874 63 V CB 1.329 33.165 31.823 0.022 0.000 0.985 63 V HN 0.838 nan 8.190 nan 0.000 0.438 64 E N 0.000 120.209 120.200 0.014 0.000 2.725 64 E HA 0.000 4.357 4.350 0.012 0.000 0.291 64 E CA 0.000 56.406 56.400 0.011 0.000 0.976 64 E CB 0.000 29.705 29.700 0.008 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440