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 2xmt_1_A 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 0.000 174.699 174.700 -0.002 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 0.452 121.020 120.570 -0.003 0.000 2.569 3 I HA 0.654 4.800 4.170 -0.039 0.000 0.296 3 I C -0.864 175.250 176.117 -0.004 0.000 1.028 3 I CA -0.830 60.469 61.300 -0.003 0.000 1.082 3 I CB 1.989 39.988 38.000 -0.002 0.000 1.264 3 I HN 0.892 nan 8.210 nan 0.000 0.429 4 Q N 6.966 126.763 119.800 -0.004 0.000 2.330 4 Q HA 0.593 4.909 4.340 -0.039 0.000 0.269 4 Q C -1.949 174.049 176.000 -0.004 0.000 1.022 4 Q CA -0.702 55.098 55.803 -0.005 0.000 0.796 4 Q CB 1.834 30.569 28.738 -0.005 0.000 1.271 4 Q HN 0.641 nan 8.270 nan 0.000 0.450 5 L N 1.929 123.148 121.223 -0.005 0.000 2.333 5 L HA 0.612 4.928 4.340 -0.039 0.000 0.269 5 L C -0.339 176.528 176.870 -0.005 0.000 1.010 5 L CA -0.908 53.930 54.840 -0.003 0.000 0.818 5 L CB 2.349 44.407 42.059 -0.002 0.000 1.306 5 L HN 0.564 nan 8.230 nan 0.000 0.430 6 T N 1.501 116.054 114.554 -0.001 0.000 2.767 6 T HA 0.432 4.758 4.350 -0.039 0.000 0.284 6 T C -0.182 174.520 174.700 0.004 0.000 0.973 6 T CA -0.346 61.754 62.100 -0.001 0.000 0.996 6 T CB 1.414 70.284 68.868 0.003 0.000 0.927 6 T HN 0.245 nan 8.240 nan 0.000 0.456 7 V N 6.871 126.785 119.914 -0.001 0.000 2.315 7 V HA 0.232 4.328 4.120 -0.039 0.000 0.265 7 V C -1.685 174.422 176.094 0.021 0.000 1.019 7 V CA -1.512 60.794 62.300 0.009 0.000 0.824 7 V CB 1.132 32.939 31.823 -0.027 0.000 1.072 7 V HN 0.648 nan 8.190 nan 0.000 0.448 8 P HA -0.077 nan 4.420 nan 0.000 0.226 8 P C 1.450 178.786 177.300 0.060 0.000 1.153 8 P CA 1.110 64.231 63.100 0.035 0.000 0.777 8 P CB 0.031 31.748 31.700 0.029 0.000 0.794 9 T N -3.512 111.112 114.554 0.118 0.000 3.113 9 T HA 0.101 4.428 4.350 -0.039 0.000 0.256 9 T C 0.980 175.821 174.700 0.235 0.000 1.131 9 T CA -0.130 62.081 62.100 0.184 0.000 1.074 9 T CB -0.772 68.235 68.868 0.232 0.000 0.944 9 T HN -0.004 nan 8.240 nan 0.000 0.516 10 I N 1.800 122.418 120.570 0.081 0.000 2.668 10 I HA 0.245 4.391 4.170 -0.039 0.000 0.285 10 I C 1.301 177.435 176.117 0.027 0.000 1.168 10 I CA -0.124 61.150 61.300 -0.043 0.000 1.424 10 I CB 0.877 38.787 38.000 -0.150 0.000 1.377 10 I HN 0.285 nan 8.210 nan 0.000 0.560 11 A N 6.069 128.918 122.820 0.050 0.000 2.141 11 A HA 0.273 4.569 4.320 -0.039 0.000 0.201 11 A C 0.413 178.010 177.584 0.021 0.000 1.344 11 A CA 0.383 52.444 52.037 0.040 0.000 0.971 11 A CB 0.217 19.252 19.000 0.058 0.000 1.035 11 A HN 0.821 nan 8.150 nan 0.000 0.480 12 C N -4.274 115.036 119.300 0.017 0.000 3.320 12 C HA 0.819 5.255 4.460 -0.039 0.000 0.335 12 C C 1.269 176.259 174.990 -0.000 0.000 1.430 12 C CA 0.508 59.532 59.018 0.010 0.000 1.271 12 C CB 0.890 28.641 27.740 0.018 0.000 1.609 12 C HN 0.658 nan 8.230 nan 0.000 0.457 13 E N 0.118 120.317 120.200 -0.001 0.000 2.204 13 E HA 0.075 4.401 4.350 -0.039 0.000 0.195 13 E C 1.976 178.574 176.600 -0.003 0.000 0.990 13 E CA 2.356 58.753 56.400 -0.006 0.000 0.821 13 E CB -0.739 28.959 29.700 -0.003 0.000 0.750 13 E HN 1.634 nan 8.360 nan 0.000 0.477 14 A N 0.031 122.856 122.820 0.008 0.000 1.930 14 A HA -0.059 4.238 4.320 -0.039 0.000 0.217 14 A C 2.638 180.235 177.584 0.022 0.000 1.175 14 A CA 1.408 53.455 52.037 0.016 0.000 0.627 14 A CB -0.926 18.089 19.000 0.024 0.000 0.815 14 A HN 0.633 nan 8.150 nan 0.000 0.443 15 C N -0.896 118.420 119.300 0.026 0.000 2.413 15 C HA -0.028 4.409 4.460 -0.039 0.000 0.277 15 C C 3.315 178.252 174.990 -0.089 0.000 1.228 15 C CA 0.926 59.944 59.018 0.001 0.000 1.731 15 C CB -1.431 26.287 27.740 -0.036 0.000 2.042 15 C HN 0.711 nan 8.230 nan 0.000 0.468 16 A N 0.551 123.325 122.820 -0.077 0.000 1.873 16 A HA -0.258 4.038 4.320 -0.039 0.000 0.218 16 A C 2.169 179.726 177.584 -0.046 0.000 1.193 16 A CA 2.587 54.581 52.037 -0.072 0.000 0.629 16 A CB -1.057 17.915 19.000 -0.048 0.000 0.826 16 A HN 0.579 nan 8.150 nan 0.000 0.447 17 E N -0.437 119.749 120.200 -0.023 0.000 2.085 17 E HA -0.132 4.195 4.350 -0.039 0.000 0.194 17 E C 2.320 178.917 176.600 -0.005 0.000 0.994 17 E CA 1.705 58.099 56.400 -0.011 0.000 0.801 17 E CB -0.810 28.889 29.700 -0.002 0.000 0.743 17 E HN 0.839 nan 8.360 nan 0.000 0.453 18 A N 0.084 122.906 122.820 0.004 0.000 1.877 18 A HA -0.084 4.213 4.320 -0.039 0.000 0.216 18 A C 2.609 180.201 177.584 0.014 0.000 1.186 18 A CA 1.768 53.818 52.037 0.023 0.000 0.620 18 A CB -0.903 18.135 19.000 0.063 0.000 0.822 18 A HN 0.415 nan 8.150 nan 0.000 0.443 19 V N -0.155 119.748 119.914 -0.020 0.000 2.287 19 V HA -0.255 3.842 4.120 -0.039 0.000 0.248 19 V C 2.773 178.855 176.094 -0.021 0.000 1.053 19 V CA 2.555 64.835 62.300 -0.035 0.000 1.027 19 V CB -1.276 30.480 31.823 -0.111 0.000 0.646 19 V HN 0.625 nan 8.190 nan 0.000 0.447 20 T N -0.482 114.058 114.554 -0.024 0.000 2.708 20 T HA -0.263 4.063 4.350 -0.039 0.000 0.266 20 T C 1.959 176.655 174.700 -0.006 0.000 1.037 20 T CA 1.949 64.040 62.100 -0.015 0.000 1.146 20 T CB -0.233 68.625 68.868 -0.016 0.000 0.865 20 T HN 0.478 nan 8.240 nan 0.000 0.435 21 K N 1.019 121.418 120.400 -0.001 0.000 2.057 21 K HA -0.033 4.264 4.320 -0.039 0.000 0.207 21 K C 2.486 179.090 176.600 0.006 0.000 1.049 21 K CA 1.218 57.507 56.287 0.003 0.000 0.931 21 K CB -0.309 32.194 32.500 0.007 0.000 0.714 21 K HN 0.279 nan 8.250 nan 0.000 0.440 22 A N 0.699 123.525 122.820 0.010 0.000 1.902 22 A HA -0.100 4.196 4.320 -0.039 0.000 0.217 22 A C 2.229 179.818 177.584 0.009 0.000 1.181 22 A CA 1.605 53.650 52.037 0.013 0.000 0.623 22 A CB -0.605 18.409 19.000 0.023 0.000 0.818 22 A HN 0.175 nan 8.150 nan 0.000 0.443 23 V N -0.094 119.822 119.914 0.005 0.000 2.295 23 V HA -0.313 3.783 4.120 -0.039 0.000 0.246 23 V C 2.584 178.679 176.094 0.002 0.000 1.049 23 V CA 2.269 64.570 62.300 0.002 0.000 1.024 23 V CB -0.925 30.897 31.823 -0.002 0.000 0.648 23 V HN 0.645 nan 8.190 nan 0.000 0.447 24 Q N -0.259 119.541 119.800 0.001 0.000 2.291 24 Q HA -0.197 4.119 4.340 -0.039 0.000 0.205 24 Q C 2.096 178.097 176.000 0.002 0.000 0.970 24 Q CA 1.364 57.167 55.803 0.001 0.000 0.876 24 Q CB -0.289 28.449 28.738 -0.001 0.000 0.935 24 Q HN 0.670 nan 8.270 nan 0.000 0.455 25 N N 0.461 119.163 118.700 0.003 0.000 2.289 25 N HA -0.169 4.547 4.740 -0.039 0.000 0.184 25 N C 1.325 176.837 175.510 0.004 0.000 1.016 25 N CA 1.054 54.107 53.050 0.004 0.000 0.872 25 N CB 0.263 38.754 38.487 0.006 0.000 0.973 25 N HN 0.164 nan 8.380 nan 0.000 0.433 26 E N -0.793 119.409 120.200 0.004 0.000 2.140 26 E HA 0.003 4.330 4.350 -0.039 0.000 0.191 26 E C -0.353 176.248 176.600 0.002 0.000 0.973 26 E CA 0.605 57.007 56.400 0.003 0.000 0.829 26 E CB 0.043 29.745 29.700 0.004 0.000 0.781 26 E HN 0.322 nan 8.360 nan 0.000 0.466 27 D N -0.630 119.771 120.400 0.002 0.000 2.358 27 D HA 0.323 4.940 4.640 -0.039 0.000 0.253 27 D C 0.221 176.521 176.300 0.000 0.000 1.288 27 D CA -0.230 53.770 54.000 0.001 0.000 0.950 27 D CB 1.159 41.959 40.800 0.000 0.000 1.197 27 D HN -0.082 nan 8.370 nan 0.000 0.550 28 A N 3.075 125.895 122.820 0.000 0.000 2.070 28 A HA -0.140 4.156 4.320 -0.039 0.000 0.220 28 A C 1.570 179.153 177.584 -0.001 0.000 1.159 28 A CA 1.193 53.230 52.037 0.000 0.000 0.656 28 A CB -0.009 18.991 19.000 0.000 0.000 0.800 28 A HN 0.473 nan 8.150 nan 0.000 0.453 29 Q N -0.458 119.342 119.800 -0.001 0.000 2.360 29 Q HA 0.449 4.765 4.340 -0.039 0.000 0.202 29 Q C 0.644 176.643 176.000 -0.002 0.000 0.915 29 Q CA 0.524 56.326 55.803 -0.001 0.000 0.943 29 Q CB -0.092 28.646 28.738 -0.001 0.000 1.064 29 Q HN 0.581 nan 8.270 nan 0.000 0.511 30 A N 0.363 123.182 122.820 -0.002 0.000 2.498 30 A HA 0.341 4.637 4.320 -0.039 0.000 0.239 30 A C 0.016 177.598 177.584 -0.004 0.000 1.068 30 A CA 0.059 52.095 52.037 -0.003 0.000 0.766 30 A CB 0.314 19.312 19.000 -0.003 0.000 1.003 30 A HN 0.153 nan 8.150 nan 0.000 0.497 31 T N 1.914 116.466 114.554 -0.004 0.000 2.767 31 T HA 0.529 4.856 4.350 -0.039 0.000 0.284 31 T C -0.502 174.194 174.700 -0.007 0.000 0.973 31 T CA -0.263 61.834 62.100 -0.005 0.000 0.996 31 T CB 0.927 69.792 68.868 -0.005 0.000 0.927 31 T HN 0.486 nan 8.240 nan 0.000 0.456 32 V N 4.177 124.086 119.914 -0.009 0.000 2.525 32 V HA 0.432 4.528 4.120 -0.039 0.000 0.299 32 V C -0.542 175.544 176.094 -0.014 0.000 1.034 32 V CA -0.905 61.387 62.300 -0.012 0.000 0.863 32 V CB 1.834 33.648 31.823 -0.014 0.000 0.999 32 V HN 0.823 nan 8.190 nan 0.000 0.423 33 Q N 2.849 122.640 119.800 -0.015 0.000 2.353 33 Q HA 0.789 5.105 4.340 -0.039 0.000 0.268 33 Q C -1.399 174.588 176.000 -0.022 0.000 1.045 33 Q CA -0.759 55.034 55.803 -0.017 0.000 0.811 33 Q CB 3.175 31.905 28.738 -0.013 0.000 1.305 33 Q HN 0.583 nan 8.270 nan 0.000 0.447 34 V N 1.772 121.671 119.914 -0.026 0.000 2.444 34 V HA 0.243 4.339 4.120 -0.039 0.000 0.294 34 V C -0.775 175.303 176.094 -0.028 0.000 1.022 34 V CA -0.781 61.499 62.300 -0.034 0.000 0.850 34 V CB 1.839 33.633 31.823 -0.048 0.000 0.992 34 V HN 0.736 nan 8.190 nan 0.000 0.426 35 D N 4.037 124.422 120.400 -0.025 0.000 2.317 35 D HA 0.324 4.941 4.640 -0.039 0.000 0.234 35 D C 0.877 177.165 176.300 -0.022 0.000 1.112 35 D CA -0.305 53.684 54.000 -0.020 0.000 0.840 35 D CB 1.883 42.674 40.800 -0.015 0.000 1.078 35 D HN 0.446 nan 8.370 nan 0.000 0.486 36 L N 2.584 123.795 121.223 -0.019 0.000 2.275 36 L HA -0.104 4.212 4.340 -0.039 0.000 0.215 36 L C 2.000 178.864 176.870 -0.010 0.000 1.119 36 L CA 0.838 55.668 54.840 -0.017 0.000 0.790 36 L CB -0.057 41.994 42.059 -0.014 0.000 0.919 36 L HN 0.398 nan 8.230 nan 0.000 0.443 37 T N -1.477 113.072 114.554 -0.008 0.000 2.953 37 T HA -0.072 4.254 4.350 -0.039 0.000 0.247 37 T C 2.004 176.702 174.700 -0.004 0.000 1.029 37 T CA 1.275 63.372 62.100 -0.005 0.000 1.144 37 T CB 0.068 68.934 68.868 -0.004 0.000 0.870 37 T HN 0.426 nan 8.240 nan 0.000 0.446 38 S N 0.766 116.462 115.700 -0.006 0.000 2.496 38 S HA 0.065 4.511 4.470 -0.039 0.000 0.224 38 S C 0.793 175.389 174.600 -0.007 0.000 0.996 38 S CA 0.151 58.348 58.200 -0.005 0.000 0.927 38 S CB -0.150 63.046 63.200 -0.006 0.000 0.774 38 S HN 0.260 nan 8.310 nan 0.000 0.524 39 K N -0.214 120.180 120.400 -0.011 0.000 3.391 39 K HA -0.085 4.211 4.320 -0.039 0.000 0.307 39 K C -0.921 175.668 176.600 -0.019 0.000 1.304 39 K CA 0.860 57.137 56.287 -0.016 0.000 0.904 39 K CB -1.994 30.502 32.500 -0.006 0.000 1.293 39 K HN 0.434 nan 8.250 nan 0.000 0.470 40 K N 0.945 121.335 120.400 -0.017 0.000 2.205 40 K HA 0.413 4.709 4.320 -0.039 0.000 0.279 40 K C 0.286 176.873 176.600 -0.022 0.000 1.027 40 K CA -0.540 55.737 56.287 -0.016 0.000 0.932 40 K CB 1.518 34.011 32.500 -0.011 0.000 1.032 40 K HN -0.098 nan 8.250 nan 0.000 0.466 41 V N 2.971 122.872 119.914 -0.023 0.000 2.378 41 V HA 0.254 4.350 4.120 -0.039 0.000 0.288 41 V C -0.168 175.916 176.094 -0.017 0.000 1.016 41 V CA -0.714 61.570 62.300 -0.026 0.000 0.840 41 V CB 1.672 33.474 31.823 -0.034 0.000 0.994 41 V HN 0.685 nan 8.190 nan 0.000 0.431 42 T N 6.791 121.335 114.554 -0.016 0.000 2.770 42 T HA 0.727 5.053 4.350 -0.039 0.000 0.283 42 T C -0.366 174.327 174.700 -0.010 0.000 0.988 42 T CA -0.118 61.975 62.100 -0.011 0.000 0.957 42 T CB 0.849 69.711 68.868 -0.010 0.000 0.930 42 T HN 0.405 nan 8.240 nan 0.000 0.443 43 I N 2.429 122.994 120.570 -0.008 0.000 2.533 43 I HA 0.364 4.511 4.170 -0.039 0.000 0.290 43 I C -0.140 175.974 176.117 -0.005 0.000 1.056 43 I CA -0.722 60.574 61.300 -0.007 0.000 1.057 43 I CB 2.405 40.401 38.000 -0.007 0.000 1.240 43 I HN 0.464 nan 8.210 nan 0.000 0.423 44 T N 3.924 118.475 114.554 -0.005 0.000 2.791 44 T HA 0.559 4.885 4.350 -0.039 0.000 0.288 44 T C -0.517 174.182 174.700 -0.003 0.000 0.999 44 T CA -0.511 61.587 62.100 -0.003 0.000 0.952 44 T CB 1.230 70.096 68.868 -0.003 0.000 0.938 44 T HN 0.591 nan 8.240 nan 0.000 0.444 45 S N 1.025 116.724 115.700 -0.002 0.000 2.588 45 S HA 0.642 5.088 4.470 -0.039 0.000 0.269 45 S C 0.805 175.405 174.600 -0.001 0.000 1.157 45 S CA -0.114 58.085 58.200 -0.001 0.000 0.824 45 S CB 1.032 64.231 63.200 -0.001 0.000 1.126 45 S HN 0.681 nan 8.310 nan 0.000 0.464 46 A N 1.884 124.703 122.820 -0.000 0.000 2.167 46 A HA 0.352 4.649 4.320 -0.039 0.000 0.214 46 A C 0.596 178.181 177.584 0.000 0.000 1.151 46 A CA 0.440 52.477 52.037 -0.000 0.000 0.735 46 A CB -0.645 18.355 19.000 0.000 0.000 0.802 46 A HN 0.662 nan 8.150 nan 0.000 0.467 47 L N -0.077 121.146 121.223 0.000 0.000 2.417 47 L HA 0.458 4.774 4.340 -0.039 0.000 0.268 47 L C 1.106 177.977 176.870 0.001 0.000 1.158 47 L CA -0.434 54.407 54.840 0.001 0.000 0.819 47 L CB 0.725 42.785 42.059 0.001 0.000 1.112 47 L HN 0.262 nan 8.230 nan 0.000 0.458 48 G N 0.206 109.007 108.800 0.001 0.000 2.528 48 G HA2 0.129 4.065 3.960 -0.039 0.000 0.289 48 G HA3 0.129 4.065 3.960 -0.039 0.000 0.289 48 G C 0.539 175.441 174.900 0.002 0.000 1.192 48 G CA -0.365 44.736 45.100 0.001 0.000 0.921 48 G HN 0.845 nan 8.290 nan 0.000 0.512 49 E N -0.291 119.910 120.200 0.002 0.000 2.085 49 E HA -0.192 4.134 4.350 -0.039 0.000 0.194 49 E C 2.040 178.642 176.600 0.004 0.000 0.994 49 E CA 1.737 58.138 56.400 0.003 0.000 0.801 49 E CB 0.060 29.762 29.700 0.002 0.000 0.743 49 E HN 0.634 nan 8.360 nan 0.000 0.453 50 E N 0.506 120.709 120.200 0.004 0.000 2.077 50 E HA -0.206 4.120 4.350 -0.039 0.000 0.193 50 E C 2.181 178.784 176.600 0.005 0.000 0.989 50 E CA 1.436 57.839 56.400 0.004 0.000 0.800 50 E CB -0.110 29.592 29.700 0.004 0.000 0.746 50 E HN 0.339 nan 8.360 nan 0.000 0.452 51 Q N 0.172 119.974 119.800 0.004 0.000 2.084 51 Q HA -0.113 4.203 4.340 -0.039 0.000 0.202 51 Q C 2.271 178.275 176.000 0.006 0.000 0.978 51 Q CA 1.015 56.821 55.803 0.005 0.000 0.844 51 Q CB -0.147 28.593 28.738 0.004 0.000 0.898 51 Q HN 0.295 nan 8.270 nan 0.000 0.426 52 L N 0.102 121.329 121.223 0.005 0.000 2.017 52 L HA -0.202 4.115 4.340 -0.039 0.000 0.208 52 L C 2.512 179.387 176.870 0.009 0.000 1.073 52 L CA 1.280 56.124 54.840 0.006 0.000 0.745 52 L CB -0.368 41.693 42.059 0.003 0.000 0.894 52 L HN 0.163 nan 8.230 nan 0.000 0.432 53 R N -0.695 119.810 120.500 0.010 0.000 2.091 53 R HA -0.149 4.167 4.340 -0.039 0.000 0.238 53 R C 2.293 178.603 176.300 0.017 0.000 1.136 53 R CA 1.963 58.071 56.100 0.014 0.000 0.959 53 R CB -0.656 29.651 30.300 0.011 0.000 0.856 53 R HN 0.331 nan 8.270 nan 0.000 0.437 54 T N 0.676 115.237 114.554 0.013 0.000 2.777 54 T HA -0.108 4.218 4.350 -0.039 0.000 0.266 54 T C 1.912 176.622 174.700 0.016 0.000 1.040 54 T CA 1.316 63.424 62.100 0.013 0.000 1.141 54 T CB -0.217 68.656 68.868 0.009 0.000 0.868 54 T HN 0.390 nan 8.240 nan 0.000 0.444 55 A N 1.192 124.021 122.820 0.015 0.000 1.908 55 A HA -0.044 4.252 4.320 -0.039 0.000 0.218 55 A C 2.255 179.855 177.584 0.028 0.000 1.181 55 A CA 1.313 53.361 52.037 0.017 0.000 0.627 55 A CB -0.776 18.232 19.000 0.012 0.000 0.818 55 A HN 0.536 nan 8.150 nan 0.000 0.445 56 I N -0.321 120.268 120.570 0.031 0.000 2.315 56 I HA -0.233 3.913 4.170 -0.039 0.000 0.248 56 I C 2.904 179.067 176.117 0.077 0.000 1.117 56 I CA 0.917 62.248 61.300 0.051 0.000 1.404 56 I CB -0.298 37.726 38.000 0.040 0.000 1.071 56 I HN 0.343 nan 8.210 nan 0.000 0.419 57 A N 0.742 123.592 122.820 0.050 0.000 1.972 57 A HA -0.232 4.064 4.320 -0.039 0.000 0.219 57 A C 2.497 180.099 177.584 0.029 0.000 1.169 57 A CA 2.056 54.116 52.037 0.038 0.000 0.635 57 A CB -0.819 18.194 19.000 0.022 0.000 0.810 57 A HN 0.526 nan 8.150 nan 0.000 0.446 58 S N -0.030 115.688 115.700 0.030 0.000 2.419 58 S HA 0.074 4.521 4.470 -0.039 0.000 0.233 58 S C 1.774 176.394 174.600 0.033 0.000 1.016 58 S CA 1.241 59.455 58.200 0.024 0.000 0.974 58 S CB -0.449 62.764 63.200 0.020 0.000 0.786 58 S HN 0.928 nan 8.310 nan 0.000 0.492 59 A N 0.356 123.215 122.820 0.064 0.000 2.251 59 A HA 0.577 4.873 4.320 -0.039 0.000 0.209 59 A C 1.657 179.299 177.584 0.097 0.000 1.187 59 A CA 0.519 52.618 52.037 0.103 0.000 0.823 59 A CB -0.932 18.162 19.000 0.157 0.000 0.846 59 A HN 1.596 nan 8.150 nan 0.000 0.486 60 G N -1.342 107.466 108.800 0.013 0.000 2.134 60 G HA2 -0.158 3.779 3.960 -0.039 0.000 0.209 60 G HA3 -0.158 3.779 3.960 -0.039 0.000 0.209 60 G C -0.087 174.614 174.900 -0.331 0.000 0.993 60 G CA 0.138 45.154 45.100 -0.139 0.000 0.669 60 G HN 0.643 nan 8.290 nan 0.000 0.519 61 H N 0.177 119.247 119.070 -0.000 0.000 2.621 61 H HA 0.709 5.265 4.556 -0.000 0.000 0.360 61 H C 0.280 175.608 175.328 -0.000 0.000 1.163 61 H CA 0.247 56.295 56.048 -0.000 0.000 1.194 61 H CB 1.758 31.520 29.762 -0.000 0.000 1.649 61 H HN 0.568 nan 8.280 nan 0.000 0.532 62 E N 1.534 121.804 120.200 0.118 0.000 2.216 62 E HA 0.502 4.829 4.350 -0.039 0.000 0.279 62 E C -0.663 175.978 176.600 0.069 0.000 0.997 62 E CA -0.859 55.581 56.400 0.066 0.000 0.817 62 E CB 1.271 30.995 29.700 0.041 0.000 1.096 62 E HN 0.356 nan 8.360 nan 0.000 0.393 63 V N 3.902 123.843 119.914 0.044 0.000 2.370 63 V HA 0.274 4.371 4.120 -0.039 0.000 0.283 63 V C 0.517 176.624 176.094 0.021 0.000 1.023 63 V CA -0.872 61.447 62.300 0.031 0.000 0.857 63 V CB 0.952 32.789 31.823 0.024 0.000 0.985 63 V HN 0.915 nan 8.190 nan 0.000 0.443 64 E N 0.000 120.211 120.200 0.018 0.000 2.725 64 E HA 0.000 4.326 4.350 -0.039 0.000 0.291 64 E CA 0.000 56.407 56.400 0.013 0.000 0.976 64 E CB 0.000 29.706 29.700 0.010 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440