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 2xmv_1_F DATA FIRST_RESID 2 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGY 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 -0.004 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 I N 1.085 121.653 120.570 -0.004 0.000 2.509 3 I HA 0.553 4.723 4.170 0.000 0.000 0.293 3 I C -0.458 175.656 176.117 -0.005 0.000 1.020 3 I CA -0.726 60.572 61.300 -0.003 0.000 1.088 3 I CB 2.202 40.201 38.000 -0.003 0.000 1.267 3 I HN 0.752 nan 8.210 nan 0.000 0.430 4 Q N 6.582 126.379 119.800 -0.004 0.000 2.330 4 Q HA 0.665 5.005 4.340 0.000 0.000 0.269 4 Q C -1.939 174.060 176.000 -0.003 0.000 1.022 4 Q CA -0.636 55.164 55.803 -0.005 0.000 0.796 4 Q CB 1.990 30.726 28.738 -0.004 0.000 1.271 4 Q HN 0.572 nan 8.270 nan 0.000 0.450 5 L N 2.543 123.763 121.223 -0.004 0.000 2.386 5 L HA 0.540 4.880 4.340 0.000 0.000 0.271 5 L C -0.519 176.350 176.870 -0.000 0.000 0.993 5 L CA -0.842 53.998 54.840 -0.000 0.000 0.819 5 L CB 2.417 44.477 42.059 0.000 0.000 1.294 5 L HN 0.594 nan 8.230 nan 0.000 0.414 6 T N 2.226 116.783 114.554 0.005 0.000 2.771 6 T HA 0.399 4.749 4.350 0.000 0.000 0.291 6 T C -0.005 174.704 174.700 0.016 0.000 0.954 6 T CA -0.303 61.802 62.100 0.008 0.000 1.045 6 T CB 1.293 70.166 68.868 0.009 0.000 0.917 6 T HN 0.265 nan 8.240 nan 0.000 0.484 7 V N 6.824 126.748 119.914 0.017 0.000 2.383 7 V HA 0.221 4.342 4.120 0.000 0.000 0.261 7 V C -1.874 174.250 176.094 0.050 0.000 0.987 7 V CA -1.508 60.815 62.300 0.038 0.000 0.853 7 V CB 0.976 32.810 31.823 0.017 0.000 1.095 7 V HN 0.610 nan 8.190 nan 0.000 0.461 8 P HA -0.107 nan 4.420 nan 0.000 0.221 8 P C 1.550 178.891 177.300 0.068 0.000 1.145 8 P CA 1.353 64.481 63.100 0.046 0.000 0.795 8 P CB 0.047 31.769 31.700 0.035 0.000 0.775 9 T N -3.912 110.710 114.554 0.114 0.000 3.169 9 T HA 0.151 4.501 4.350 0.000 0.000 0.250 9 T C 0.706 175.549 174.700 0.237 0.000 1.111 9 T CA -0.170 62.020 62.100 0.150 0.000 1.010 9 T CB -1.030 67.914 68.868 0.126 0.000 0.984 9 T HN -0.009 nan 8.240 nan 0.000 0.537 10 I N 2.021 122.688 120.570 0.162 0.000 2.483 10 I HA 0.257 4.428 4.170 0.000 0.000 0.291 10 I C 1.453 177.606 176.117 0.061 0.000 1.112 10 I CA -0.419 60.923 61.300 0.070 0.000 1.350 10 I CB 0.583 38.542 38.000 -0.067 0.000 1.419 10 I HN 0.264 nan 8.210 nan 0.000 0.523 11 A N 6.232 129.102 122.820 0.083 0.000 2.063 11 A HA 0.191 4.511 4.320 0.000 0.000 0.211 11 A C 0.751 178.354 177.584 0.032 0.000 1.177 11 A CA 0.562 52.631 52.037 0.054 0.000 0.759 11 A CB 0.053 19.090 19.000 0.062 0.000 0.857 11 A HN 0.834 nan 8.150 nan 0.000 0.468 12 C N -3.608 115.708 119.300 0.028 0.000 3.314 12 C HA 0.704 5.164 4.460 0.000 0.000 0.344 12 C C 1.093 176.084 174.990 0.001 0.000 1.461 12 C CA 0.163 59.191 59.018 0.015 0.000 1.249 12 C CB 0.922 28.676 27.740 0.023 0.000 1.632 12 C HN 0.361 nan 8.230 nan 0.000 0.452 13 E N 1.377 121.576 120.200 -0.001 0.000 2.118 13 E HA -0.056 4.294 4.350 0.000 0.000 0.195 13 E C 1.982 178.576 176.600 -0.011 0.000 0.992 13 E CA 2.604 58.998 56.400 -0.011 0.000 0.804 13 E CB -0.378 29.318 29.700 -0.007 0.000 0.741 13 E HN 0.918 nan 8.360 nan 0.000 0.458 14 A N -0.177 122.647 122.820 0.006 0.000 1.930 14 A HA -0.168 4.152 4.320 0.000 0.000 0.217 14 A C 2.550 180.146 177.584 0.021 0.000 1.175 14 A CA 1.366 53.413 52.037 0.017 0.000 0.627 14 A CB -0.966 18.053 19.000 0.032 0.000 0.815 14 A HN 0.510 nan 8.150 nan 0.000 0.443 15 C N -0.959 118.358 119.300 0.029 0.000 2.432 15 C HA 0.026 4.486 4.460 0.000 0.000 0.277 15 C C 3.310 178.173 174.990 -0.212 0.000 1.249 15 C CA 0.768 59.771 59.018 -0.025 0.000 1.725 15 C CB -1.387 26.381 27.740 0.048 0.000 2.028 15 C HN 0.710 nan 8.230 nan 0.000 0.477 16 A N 0.806 123.547 122.820 -0.133 0.000 1.883 16 A HA -0.145 4.175 4.320 0.000 0.000 0.217 16 A C 2.213 179.728 177.584 -0.116 0.000 1.186 16 A CA 2.797 54.755 52.037 -0.133 0.000 0.624 16 A CB -1.067 17.888 19.000 -0.075 0.000 0.822 16 A HN 0.648 nan 8.150 nan 0.000 0.444 17 E N -0.460 119.696 120.200 -0.073 0.000 2.110 17 E HA 0.026 4.377 4.350 0.000 0.000 0.193 17 E C 2.280 178.849 176.600 -0.052 0.000 0.988 17 E CA 2.039 58.410 56.400 -0.048 0.000 0.804 17 E CB -1.132 28.555 29.700 -0.022 0.000 0.745 17 E HN 1.033 nan 8.360 nan 0.000 0.458 18 A N 0.263 123.047 122.820 -0.060 0.000 1.898 18 A HA 0.052 4.373 4.320 0.000 0.000 0.216 18 A C 2.718 180.251 177.584 -0.085 0.000 1.181 18 A CA 1.675 53.696 52.037 -0.026 0.000 0.620 18 A CB -0.446 18.603 19.000 0.081 0.000 0.819 18 A HN 0.446 nan 8.150 nan 0.000 0.442 19 V N -0.286 119.487 119.914 -0.234 0.000 2.358 19 V HA -0.207 3.914 4.120 0.000 0.000 0.246 19 V C 2.737 178.767 176.094 -0.107 0.000 1.047 19 V CA 2.429 64.592 62.300 -0.229 0.000 1.035 19 V CB -1.140 30.468 31.823 -0.359 0.000 0.658 19 V HN 0.604 nan 8.190 nan 0.000 0.452 20 T N -0.031 114.468 114.554 -0.092 0.000 2.746 20 T HA -0.168 4.183 4.350 0.000 0.000 0.267 20 T C 2.299 176.979 174.700 -0.033 0.000 1.039 20 T CA 2.121 64.188 62.100 -0.055 0.000 1.142 20 T CB -0.371 68.469 68.868 -0.048 0.000 0.866 20 T HN 0.656 nan 8.240 nan 0.000 0.444 21 K N 1.393 121.777 120.400 -0.027 0.000 2.057 21 K HA 0.261 4.581 4.320 0.000 0.000 0.207 21 K C 2.551 179.149 176.600 -0.003 0.000 1.049 21 K CA 1.543 57.824 56.287 -0.010 0.000 0.931 21 K CB -1.362 31.137 32.500 -0.002 0.000 0.714 21 K HN 0.441 nan 8.250 nan 0.000 0.440 22 A N 0.709 123.529 122.820 -0.001 0.000 1.892 22 A HA -0.069 4.251 4.320 0.000 0.000 0.218 22 A C 2.601 180.186 177.584 0.003 0.000 1.188 22 A CA 2.051 54.094 52.037 0.011 0.000 0.631 22 A CB -0.668 18.347 19.000 0.025 0.000 0.822 22 A HN 0.347 nan 8.150 nan 0.000 0.447 23 V N -0.211 119.698 119.914 -0.008 0.000 2.358 23 V HA -0.278 3.842 4.120 0.000 0.000 0.246 23 V C 2.530 178.621 176.094 -0.006 0.000 1.047 23 V CA 2.179 64.474 62.300 -0.008 0.000 1.035 23 V CB -0.844 30.969 31.823 -0.016 0.000 0.658 23 V HN 0.655 nan 8.190 nan 0.000 0.452 24 Q N -0.228 119.568 119.800 -0.007 0.000 2.369 24 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 24 Q C 1.672 177.671 176.000 -0.001 0.000 0.963 24 Q CA 0.738 56.538 55.803 -0.005 0.000 0.894 24 Q CB -0.148 28.586 28.738 -0.007 0.000 0.965 24 Q HN 0.579 nan 8.270 nan 0.000 0.475 25 N N 0.336 119.037 118.700 0.001 0.000 2.515 25 N HA -0.071 4.669 4.740 0.000 0.000 0.185 25 N C 0.969 176.482 175.510 0.004 0.000 1.109 25 N CA 0.667 53.719 53.050 0.004 0.000 0.903 25 N CB 0.329 38.821 38.487 0.007 0.000 0.969 25 N HN 0.243 nan 8.380 nan 0.000 0.450 26 E N -0.392 119.810 120.200 0.003 0.000 2.340 26 E HA 0.042 4.392 4.350 0.000 0.000 0.198 26 E C -0.354 176.247 176.600 0.002 0.000 0.961 26 E CA 0.467 56.869 56.400 0.003 0.000 0.905 26 E CB 0.536 30.239 29.700 0.004 0.000 0.884 26 E HN 0.144 nan 8.360 nan 0.000 0.491 27 D N -0.512 119.888 120.400 -0.000 0.000 2.375 27 D HA 0.294 4.934 4.640 0.000 0.000 0.241 27 D C 0.204 176.503 176.300 -0.002 0.000 1.361 27 D CA -0.210 53.790 54.000 -0.001 0.000 0.995 27 D CB 1.151 41.950 40.800 -0.002 0.000 1.312 27 D HN -0.088 nan 8.370 nan 0.000 0.576 28 A N 3.127 125.946 122.820 -0.001 0.000 2.178 28 A HA -0.142 4.179 4.320 0.000 0.000 0.218 28 A C 1.524 179.106 177.584 -0.003 0.000 1.157 28 A CA 1.154 53.190 52.037 -0.002 0.000 0.689 28 A CB -0.016 18.983 19.000 -0.001 0.000 0.787 28 A HN 0.487 nan 8.150 nan 0.000 0.465 29 Q N -0.736 119.062 119.800 -0.003 0.000 2.282 29 Q HA 0.348 4.688 4.340 0.000 0.000 0.206 29 Q C 0.603 176.600 176.000 -0.004 0.000 0.878 29 Q CA 0.567 56.368 55.803 -0.003 0.000 0.944 29 Q CB -0.189 28.548 28.738 -0.003 0.000 1.100 29 Q HN 0.585 nan 8.270 nan 0.000 0.509 30 A N 1.645 124.462 122.820 -0.005 0.000 2.425 30 A HA 0.385 4.705 4.320 0.000 0.000 0.249 30 A C 0.473 178.052 177.584 -0.008 0.000 1.084 30 A CA -0.006 52.027 52.037 -0.006 0.000 0.781 30 A CB 0.173 19.169 19.000 -0.007 0.000 1.019 30 A HN 0.212 nan 8.150 nan 0.000 0.490 31 T N -0.928 113.621 114.554 -0.009 0.000 2.925 31 T HA 0.679 5.029 4.350 0.000 0.000 0.285 31 T C -0.567 174.125 174.700 -0.013 0.000 1.021 31 T CA -0.715 61.379 62.100 -0.011 0.000 1.042 31 T CB 1.395 70.257 68.868 -0.009 0.000 1.037 31 T HN 0.735 nan 8.240 nan 0.000 0.481 32 V N 2.299 122.203 119.914 -0.017 0.000 2.668 32 V HA 0.486 4.607 4.120 0.000 0.000 0.304 32 V C -0.629 175.451 176.094 -0.023 0.000 1.071 32 V CA -0.869 61.418 62.300 -0.022 0.000 0.894 32 V CB 1.708 33.514 31.823 -0.028 0.000 1.008 32 V HN 1.063 nan 8.190 nan 0.000 0.425 33 Q N 3.501 123.288 119.800 -0.023 0.000 2.333 33 Q HA 0.708 5.048 4.340 0.000 0.000 0.265 33 Q C -1.727 174.256 176.000 -0.029 0.000 0.989 33 Q CA -0.488 55.301 55.803 -0.023 0.000 0.842 33 Q CB 2.098 30.826 28.738 -0.017 0.000 1.262 33 Q HN 0.605 nan 8.270 nan 0.000 0.451 34 V N 4.189 124.082 119.914 -0.034 0.000 2.334 34 V HA 0.199 4.319 4.120 0.000 0.000 0.281 34 V C -0.576 175.499 176.094 -0.031 0.000 1.016 34 V CA -0.739 61.536 62.300 -0.041 0.000 0.832 34 V CB 1.364 33.151 31.823 -0.061 0.000 0.999 34 V HN 0.764 nan 8.190 nan 0.000 0.439 35 D N 4.414 124.799 120.400 -0.025 0.000 2.396 35 D HA 0.287 4.927 4.640 0.000 0.000 0.225 35 D C 0.907 177.197 176.300 -0.016 0.000 1.121 35 D CA -0.223 53.766 54.000 -0.018 0.000 0.853 35 D CB 1.440 42.232 40.800 -0.013 0.000 1.043 35 D HN 0.418 nan 8.370 nan 0.000 0.500 36 L N 2.781 123.995 121.223 -0.015 0.000 2.362 36 L HA -0.103 4.238 4.340 0.000 0.000 0.219 36 L C 2.279 179.146 176.870 -0.005 0.000 1.134 36 L CA 1.181 56.015 54.840 -0.010 0.000 0.807 36 L CB -0.372 41.682 42.059 -0.009 0.000 0.927 36 L HN 0.495 nan 8.230 nan 0.000 0.447 37 T N -4.199 110.352 114.554 -0.005 0.000 2.985 37 T HA -0.079 4.271 4.350 0.000 0.000 0.266 37 T C 1.681 176.380 174.700 -0.001 0.000 1.076 37 T CA 1.152 63.250 62.100 -0.002 0.000 1.135 37 T CB -0.025 68.842 68.868 -0.002 0.000 0.890 37 T HN 0.394 nan 8.240 nan 0.000 0.480 38 S N -0.212 115.487 115.700 -0.002 0.000 2.632 38 S HA 0.297 4.767 4.470 0.000 0.000 0.237 38 S C 0.451 175.051 174.600 0.000 0.000 1.037 38 S CA -0.514 57.686 58.200 -0.001 0.000 1.009 38 S CB 0.110 63.309 63.200 -0.002 0.000 0.974 38 S HN 0.325 nan 8.310 nan 0.000 0.544 39 K N 1.111 121.509 120.400 -0.003 0.000 3.088 39 K HA -0.139 4.181 4.320 0.000 0.000 0.273 39 K C -0.887 175.709 176.600 -0.007 0.000 1.111 39 K CA 0.857 57.141 56.287 -0.004 0.000 0.803 39 K CB -2.250 30.254 32.500 0.007 0.000 1.226 39 K HN 0.579 nan 8.250 nan 0.000 0.485 40 K N 0.944 121.339 120.400 -0.009 0.000 2.227 40 K HA 0.369 4.689 4.320 0.000 0.000 0.280 40 K C 0.184 176.773 176.600 -0.018 0.000 1.041 40 K CA -0.561 55.720 56.287 -0.010 0.000 0.905 40 K CB 1.607 34.103 32.500 -0.007 0.000 1.068 40 K HN -0.143 nan 8.250 nan 0.000 0.470 41 V N 3.357 123.258 119.914 -0.021 0.000 2.350 41 V HA 0.147 4.267 4.120 0.000 0.000 0.276 41 V C -0.047 176.035 176.094 -0.020 0.000 1.028 41 V CA -0.581 61.702 62.300 -0.028 0.000 0.860 41 V CB 1.382 33.182 31.823 -0.038 0.000 0.990 41 V HN 0.724 nan 8.190 nan 0.000 0.453 42 T N 6.968 121.511 114.554 -0.019 0.000 2.749 42 T HA 0.674 5.024 4.350 0.000 0.000 0.287 42 T C -0.254 174.437 174.700 -0.015 0.000 0.970 42 T CA -0.046 62.046 62.100 -0.014 0.000 0.980 42 T CB 0.715 69.576 68.868 -0.012 0.000 0.924 42 T HN 0.388 nan 8.240 nan 0.000 0.456 43 I N 2.947 123.510 120.570 -0.012 0.000 2.436 43 I HA 0.316 4.486 4.170 0.000 0.000 0.289 43 I C 0.081 176.193 176.117 -0.008 0.000 1.010 43 I CA -0.673 60.620 61.300 -0.012 0.000 1.098 43 I CB 2.017 40.011 38.000 -0.011 0.000 1.266 43 I HN 0.502 nan 8.210 nan 0.000 0.434 44 T N 3.917 118.467 114.554 -0.008 0.000 2.770 44 T HA 0.553 4.904 4.350 0.000 0.000 0.297 44 T C -0.319 174.377 174.700 -0.006 0.000 0.997 44 T CA -0.574 61.523 62.100 -0.006 0.000 0.949 44 T CB 1.036 69.900 68.868 -0.006 0.000 0.941 44 T HN 0.571 nan 8.240 nan 0.000 0.457 45 S N 0.984 116.682 115.700 -0.004 0.000 2.567 45 S HA 0.610 5.080 4.470 0.000 0.000 0.270 45 S C 0.061 174.660 174.600 -0.002 0.000 1.152 45 S CA -0.306 57.892 58.200 -0.004 0.000 0.835 45 S CB 1.001 64.199 63.200 -0.004 0.000 1.115 45 S HN 0.733 nan 8.310 nan 0.000 0.459 46 A N 2.383 125.202 122.820 -0.002 0.000 2.327 46 A HA 0.472 4.792 4.320 0.000 0.000 0.228 46 A C 0.184 177.768 177.584 -0.001 0.000 1.275 46 A CA -0.025 52.011 52.037 -0.001 0.000 0.875 46 A CB -0.664 18.335 19.000 -0.001 0.000 0.925 46 A HN 0.606 nan 8.150 nan 0.000 0.493 47 L N -0.829 120.393 121.223 -0.001 0.000 2.375 47 L HA 0.569 4.909 4.340 0.000 0.000 0.268 47 L C 1.097 177.967 176.870 0.001 0.000 1.058 47 L CA -0.795 54.045 54.840 0.000 0.000 0.803 47 L CB 1.095 43.154 42.059 0.001 0.000 1.212 47 L HN 0.291 nan 8.230 nan 0.000 0.451 48 G N -0.503 108.298 108.800 0.001 0.000 2.572 48 G HA2 0.072 4.032 3.960 0.000 0.000 0.261 48 G HA3 0.072 4.032 3.960 0.000 0.000 0.261 48 G C 0.523 175.425 174.900 0.002 0.000 1.197 48 G CA -0.271 44.831 45.100 0.002 0.000 0.870 48 G HN 0.763 nan 8.290 nan 0.000 0.548 49 E N -0.275 119.926 120.200 0.003 0.000 2.106 49 E HA -0.139 4.211 4.350 0.000 0.000 0.192 49 E C 1.960 178.563 176.600 0.005 0.000 0.984 49 E CA 0.786 57.188 56.400 0.003 0.000 0.806 49 E CB 0.071 29.773 29.700 0.003 0.000 0.750 49 E HN 0.612 nan 8.360 nan 0.000 0.458 50 E N 0.889 121.092 120.200 0.005 0.000 2.077 50 E HA -0.222 4.128 4.350 0.000 0.000 0.193 50 E C 1.993 178.597 176.600 0.007 0.000 0.989 50 E CA 1.115 57.519 56.400 0.006 0.000 0.800 50 E CB -0.097 29.606 29.700 0.005 0.000 0.746 50 E HN 0.355 nan 8.360 nan 0.000 0.452 51 Q N 0.030 119.834 119.800 0.006 0.000 2.084 51 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 51 Q C 2.540 178.545 176.000 0.008 0.000 0.978 51 Q CA 1.185 56.992 55.803 0.007 0.000 0.844 51 Q CB -0.030 28.711 28.738 0.005 0.000 0.898 51 Q HN 0.264 nan 8.270 nan 0.000 0.426 52 L N 0.055 121.282 121.223 0.007 0.000 1.994 52 L HA -0.211 4.129 4.340 0.000 0.000 0.208 52 L C 2.801 179.678 176.870 0.012 0.000 1.071 52 L CA 1.647 56.491 54.840 0.007 0.000 0.745 52 L CB -0.590 41.471 42.059 0.003 0.000 0.892 52 L HN 0.293 nan 8.230 nan 0.000 0.431 53 R N -0.156 120.352 120.500 0.012 0.000 2.112 53 R HA -0.203 4.137 4.340 0.000 0.000 0.242 53 R C 2.202 178.516 176.300 0.023 0.000 1.137 53 R CA 2.430 58.541 56.100 0.018 0.000 0.944 53 R CB -0.420 29.889 30.300 0.014 0.000 0.857 53 R HN 0.265 nan 8.270 nan 0.000 0.435 54 T N 0.399 114.964 114.554 0.018 0.000 2.746 54 T HA -0.090 4.261 4.350 0.000 0.000 0.267 54 T C 1.797 176.512 174.700 0.025 0.000 1.039 54 T CA 1.312 63.424 62.100 0.019 0.000 1.142 54 T CB -0.283 68.593 68.868 0.014 0.000 0.866 54 T HN 0.504 nan 8.240 nan 0.000 0.444 55 A N 0.977 123.812 122.820 0.024 0.000 1.898 55 A HA 0.041 4.361 4.320 0.000 0.000 0.216 55 A C 2.273 179.884 177.584 0.044 0.000 1.181 55 A CA 1.033 53.087 52.037 0.028 0.000 0.620 55 A CB -0.669 18.343 19.000 0.019 0.000 0.819 55 A HN 0.513 nan 8.150 nan 0.000 0.442 56 I N -0.339 120.259 120.570 0.047 0.000 2.252 56 I HA -0.229 3.941 4.170 0.000 0.000 0.245 56 I C 2.965 179.156 176.117 0.123 0.000 1.102 56 I CA 0.924 62.270 61.300 0.076 0.000 1.385 56 I CB -0.337 37.693 38.000 0.050 0.000 1.064 56 I HN 0.344 nan 8.210 nan 0.000 0.414 57 A N 0.880 123.749 122.820 0.081 0.000 1.908 57 A HA -0.222 4.099 4.320 0.000 0.000 0.218 57 A C 2.443 180.055 177.584 0.048 0.000 1.181 57 A CA 2.350 54.426 52.037 0.064 0.000 0.627 57 A CB -0.781 18.241 19.000 0.037 0.000 0.818 57 A HN 0.522 nan 8.150 nan 0.000 0.445 58 S N -0.114 115.613 115.700 0.045 0.000 2.461 58 S HA 0.243 4.713 4.470 0.000 0.000 0.228 58 S C 1.808 176.434 174.600 0.044 0.000 1.005 58 S CA 0.739 58.958 58.200 0.032 0.000 0.942 58 S CB -0.298 62.917 63.200 0.025 0.000 0.776 58 S HN 0.809 nan 8.310 nan 0.000 0.514 59 A N 1.080 123.953 122.820 0.088 0.000 2.235 59 A HA 0.535 4.855 4.320 0.000 0.000 0.208 59 A C 1.726 179.392 177.584 0.137 0.000 1.172 59 A CA 0.612 52.731 52.037 0.136 0.000 0.786 59 A CB -0.868 18.244 19.000 0.187 0.000 0.804 59 A HN 1.286 nan 8.150 nan 0.000 0.479 60 G N -2.818 105.998 108.800 0.026 0.000 2.168 60 G HA2 -0.191 3.769 3.960 0.000 0.000 0.197 60 G HA3 -0.191 3.769 3.960 0.000 0.000 0.197 60 G C -0.272 174.352 174.900 -0.461 0.000 0.997 60 G CA -0.033 44.928 45.100 -0.231 0.000 0.658 60 G HN 0.420 nan 8.290 nan 0.000 0.513 61 Y N 0.872 121.172 120.300 -0.000 0.000 2.326 61 Y HA 0.613 5.163 4.550 -0.000 0.000 0.331 61 Y C 0.453 176.353 175.900 -0.000 0.000 0.962 61 Y CA -0.107 57.993 58.100 -0.000 0.000 1.167 61 Y CB 1.337 39.797 38.460 -0.000 0.000 1.148 61 Y HN 0.360 nan 8.280 nan 0.000 0.463 62 E N 2.073 122.331 120.200 0.096 0.000 2.354 62 E HA 0.578 4.928 4.350 0.000 0.000 0.269 62 E C -0.933 175.710 176.600 0.072 0.000 1.036 62 E CA -0.539 55.898 56.400 0.062 0.000 0.876 62 E CB 1.141 30.858 29.700 0.028 0.000 1.009 62 E HN 0.445 nan 8.360 nan 0.000 0.416 63 V N 2.906 122.851 119.914 0.052 0.000 2.483 63 V HA 0.353 4.473 4.120 0.000 0.000 0.295 63 V C 0.665 176.776 176.094 0.027 0.000 1.035 63 V CA -1.009 61.316 62.300 0.041 0.000 0.896 63 V CB 1.584 33.427 31.823 0.034 0.000 0.986 63 V HN 0.898 nan 8.190 nan 0.000 0.447 64 E N 0.000 120.214 120.200 0.023 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.410 56.400 0.016 0.000 0.976 64 E CB 0.000 29.709 29.700 0.014 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440