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_B 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 -0.004 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 3 I N 2.230 122.797 120.570 -0.005 0.000 2.582 3 I HA 0.486 4.656 4.170 0.000 0.000 0.292 3 I C -0.394 175.720 176.117 -0.006 0.000 1.066 3 I CA -0.778 60.520 61.300 -0.004 0.000 1.053 3 I CB 2.583 40.581 38.000 -0.004 0.000 1.241 3 I HN 0.491 nan 8.210 nan 0.000 0.421 4 Q N 6.292 126.089 119.800 -0.005 0.000 2.293 4 Q HA 0.692 5.032 4.340 0.000 0.000 0.261 4 Q C -1.867 174.130 176.000 -0.004 0.000 0.960 4 Q CA -0.612 55.188 55.803 -0.006 0.000 0.882 4 Q CB 1.815 30.550 28.738 -0.005 0.000 1.275 4 Q HN 0.600 nan 8.270 nan 0.000 0.445 5 L N 2.265 123.485 121.223 -0.006 0.000 2.354 5 L HA 0.539 4.879 4.340 0.000 0.000 0.269 5 L C -0.490 176.379 176.870 -0.002 0.000 1.005 5 L CA -0.882 53.956 54.840 -0.002 0.000 0.819 5 L CB 2.532 44.590 42.059 -0.003 0.000 1.311 5 L HN 0.604 nan 8.230 nan 0.000 0.423 6 T N 1.897 116.453 114.554 0.003 0.000 2.749 6 T HA 0.413 4.763 4.350 0.000 0.000 0.287 6 T C -0.215 174.494 174.700 0.014 0.000 0.970 6 T CA -0.295 61.808 62.100 0.006 0.000 0.980 6 T CB 1.209 70.082 68.868 0.008 0.000 0.924 6 T HN 0.221 nan 8.240 nan 0.000 0.456 7 V N 7.539 127.461 119.914 0.014 0.000 2.276 7 V HA 0.232 4.352 4.120 0.000 0.000 0.268 7 V C -1.855 174.268 176.094 0.049 0.000 1.032 7 V CA -1.572 60.748 62.300 0.033 0.000 0.810 7 V CB 1.163 32.992 31.823 0.009 0.000 1.060 7 V HN 0.604 nan 8.190 nan 0.000 0.446 8 P HA -0.085 nan 4.420 nan 0.000 0.220 8 P C 1.510 178.851 177.300 0.068 0.000 1.148 8 P CA 1.201 64.329 63.100 0.048 0.000 0.803 8 P CB 0.123 31.845 31.700 0.037 0.000 0.782 9 T N -3.994 110.629 114.554 0.114 0.000 3.188 9 T HA 0.175 4.525 4.350 0.000 0.000 0.250 9 T C 0.677 175.520 174.700 0.239 0.000 1.077 9 T CA -0.154 62.033 62.100 0.145 0.000 0.967 9 T CB -0.980 67.958 68.868 0.117 0.000 1.006 9 T HN -0.018 nan 8.240 nan 0.000 0.552 10 I N 2.172 122.842 120.570 0.166 0.000 2.471 10 I HA 0.235 4.405 4.170 0.000 0.000 0.294 10 I C 1.485 177.644 176.117 0.069 0.000 1.123 10 I CA -0.440 60.910 61.300 0.084 0.000 1.336 10 I CB 0.515 38.488 38.000 -0.045 0.000 1.430 10 I HN 0.295 nan 8.210 nan 0.000 0.533 11 A N 6.188 129.063 122.820 0.093 0.000 2.044 11 A HA 0.150 4.470 4.320 0.000 0.000 0.213 11 A C 0.779 178.386 177.584 0.038 0.000 1.169 11 A CA 0.635 52.709 52.037 0.060 0.000 0.724 11 A CB -0.010 19.029 19.000 0.065 0.000 0.840 11 A HN 0.820 nan 8.150 nan 0.000 0.463 12 C N -3.905 115.416 119.300 0.035 0.000 3.284 12 C HA 0.688 5.148 4.460 0.000 0.000 0.348 12 C C 1.042 176.036 174.990 0.007 0.000 1.448 12 C CA 0.144 59.174 59.018 0.020 0.000 1.223 12 C CB 0.867 28.622 27.740 0.026 0.000 1.588 12 C HN 0.313 nan 8.230 nan 0.000 0.451 13 E N 1.292 121.493 120.200 0.002 0.000 2.118 13 E HA -0.032 4.318 4.350 0.000 0.000 0.195 13 E C 2.020 178.616 176.600 -0.006 0.000 0.992 13 E CA 2.562 58.958 56.400 -0.007 0.000 0.804 13 E CB -0.422 29.275 29.700 -0.005 0.000 0.741 13 E HN 0.929 nan 8.360 nan 0.000 0.458 14 A N -0.246 122.580 122.820 0.010 0.000 1.972 14 A HA -0.188 4.132 4.320 0.000 0.000 0.219 14 A C 2.530 180.129 177.584 0.025 0.000 1.169 14 A CA 1.440 53.489 52.037 0.019 0.000 0.635 14 A CB -0.950 18.070 19.000 0.033 0.000 0.810 14 A HN 0.503 nan 8.150 nan 0.000 0.446 15 C N -1.126 118.193 119.300 0.032 0.000 2.446 15 C HA 0.085 4.545 4.460 0.000 0.000 0.277 15 C C 3.306 178.183 174.990 -0.188 0.000 1.275 15 C CA 0.642 59.657 59.018 -0.004 0.000 1.727 15 C CB -1.326 26.461 27.740 0.079 0.000 2.010 15 C HN 0.717 nan 8.230 nan 0.000 0.486 16 A N 0.623 123.372 122.820 -0.119 0.000 1.883 16 A HA -0.248 4.072 4.320 0.000 0.000 0.217 16 A C 2.018 179.536 177.584 -0.110 0.000 1.186 16 A CA 2.324 54.287 52.037 -0.123 0.000 0.624 16 A CB -0.613 18.345 19.000 -0.069 0.000 0.822 16 A HN 0.577 nan 8.150 nan 0.000 0.444 17 E N 0.078 120.237 120.200 -0.068 0.000 2.072 17 E HA -0.039 4.312 4.350 0.000 0.000 0.191 17 E C 2.045 178.615 176.600 -0.051 0.000 0.985 17 E CA 1.518 57.890 56.400 -0.047 0.000 0.801 17 E CB -0.486 29.201 29.700 -0.020 0.000 0.750 17 E HN 0.474 nan 8.360 nan 0.000 0.452 18 A N -0.014 122.774 122.820 -0.053 0.000 1.902 18 A HA -0.155 4.165 4.320 0.000 0.000 0.217 18 A C 2.503 180.037 177.584 -0.083 0.000 1.181 18 A CA 1.723 53.746 52.037 -0.022 0.000 0.623 18 A CB -0.816 18.233 19.000 0.080 0.000 0.818 18 A HN 0.202 nan 8.150 nan 0.000 0.443 19 V N -0.264 119.510 119.914 -0.234 0.000 2.358 19 V HA -0.216 3.904 4.120 0.000 0.000 0.246 19 V C 2.744 178.771 176.094 -0.110 0.000 1.047 19 V CA 2.423 64.584 62.300 -0.232 0.000 1.035 19 V CB -1.205 30.408 31.823 -0.349 0.000 0.658 19 V HN 0.623 nan 8.190 nan 0.000 0.452 20 T N -0.440 114.058 114.554 -0.094 0.000 2.684 20 T HA -0.209 4.141 4.350 0.000 0.000 0.267 20 T C 2.162 176.842 174.700 -0.034 0.000 1.036 20 T CA 1.832 63.898 62.100 -0.056 0.000 1.148 20 T CB -0.221 68.619 68.868 -0.048 0.000 0.863 20 T HN 0.405 nan 8.240 nan 0.000 0.436 21 K N 1.021 121.405 120.400 -0.027 0.000 2.148 21 K HA 0.229 4.549 4.320 0.000 0.000 0.204 21 K C 2.775 179.374 176.600 -0.003 0.000 1.050 21 K CA 0.775 57.055 56.287 -0.010 0.000 0.942 21 K CB -1.004 31.495 32.500 -0.002 0.000 0.724 21 K HN 0.515 nan 8.250 nan 0.000 0.446 22 A N 0.670 123.489 122.820 -0.001 0.000 1.908 22 A HA -0.137 4.183 4.320 0.000 0.000 0.218 22 A C 2.418 180.004 177.584 0.003 0.000 1.181 22 A CA 2.017 54.060 52.037 0.011 0.000 0.627 22 A CB -0.711 18.305 19.000 0.026 0.000 0.818 22 A HN 0.250 nan 8.150 nan 0.000 0.445 23 V N -0.374 119.535 119.914 -0.009 0.000 2.323 23 V HA -0.259 3.861 4.120 0.000 0.000 0.244 23 V C 2.531 178.622 176.094 -0.006 0.000 1.041 23 V CA 2.077 64.372 62.300 -0.008 0.000 1.025 23 V CB -0.865 30.949 31.823 -0.016 0.000 0.656 23 V HN 0.636 nan 8.190 nan 0.000 0.451 24 Q N -0.039 119.757 119.800 -0.008 0.000 2.291 24 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 24 Q C 1.913 177.913 176.000 -0.002 0.000 0.970 24 Q CA 1.021 56.821 55.803 -0.005 0.000 0.876 24 Q CB -0.194 28.540 28.738 -0.007 0.000 0.935 24 Q HN 0.582 nan 8.270 nan 0.000 0.455 25 N N 0.216 118.916 118.700 0.001 0.000 2.459 25 N HA -0.097 4.643 4.740 0.000 0.000 0.181 25 N C 1.186 176.698 175.510 0.004 0.000 1.046 25 N CA 0.802 53.854 53.050 0.004 0.000 0.904 25 N CB 0.243 38.734 38.487 0.007 0.000 0.964 25 N HN 0.242 nan 8.380 nan 0.000 0.444 26 E N -0.126 120.076 120.200 0.003 0.000 2.216 26 E HA 0.008 4.358 4.350 0.000 0.000 0.192 26 E C -0.293 176.308 176.600 0.001 0.000 0.973 26 E CA 0.515 56.916 56.400 0.003 0.000 0.851 26 E CB 0.298 30.000 29.700 0.004 0.000 0.804 26 E HN 0.191 nan 8.360 nan 0.000 0.477 27 D N -0.553 119.847 120.400 -0.000 0.000 2.386 27 D HA 0.300 4.940 4.640 0.000 0.000 0.247 27 D C 0.279 176.578 176.300 -0.002 0.000 1.336 27 D CA -0.242 53.757 54.000 -0.001 0.000 0.976 27 D CB 1.159 41.958 40.800 -0.002 0.000 1.257 27 D HN -0.089 nan 8.370 nan 0.000 0.570 28 A N 3.296 126.115 122.820 -0.002 0.000 2.125 28 A HA -0.147 4.173 4.320 0.000 0.000 0.219 28 A C 1.555 179.137 177.584 -0.003 0.000 1.156 28 A CA 1.222 53.257 52.037 -0.002 0.000 0.671 28 A CB -0.119 18.880 19.000 -0.001 0.000 0.794 28 A HN 0.653 nan 8.150 nan 0.000 0.459 29 Q N -0.750 119.048 119.800 -0.003 0.000 2.282 29 Q HA 0.356 4.696 4.340 0.000 0.000 0.206 29 Q C 0.590 176.587 176.000 -0.005 0.000 0.878 29 Q CA 0.045 55.846 55.803 -0.004 0.000 0.944 29 Q CB 0.218 28.954 28.738 -0.003 0.000 1.100 29 Q HN 0.621 nan 8.270 nan 0.000 0.509 30 A N 1.708 124.525 122.820 -0.006 0.000 2.483 30 A HA 0.228 4.548 4.320 0.000 0.000 0.238 30 A C 0.458 178.037 177.584 -0.009 0.000 1.070 30 A CA 0.212 52.245 52.037 -0.007 0.000 0.770 30 A CB 0.184 19.179 19.000 -0.008 0.000 1.008 30 A HN 0.215 nan 8.150 nan 0.000 0.497 31 T N -0.693 113.855 114.554 -0.010 0.000 2.823 31 T HA 0.623 4.973 4.350 0.000 0.000 0.279 31 T C -0.711 173.979 174.700 -0.015 0.000 0.998 31 T CA -0.680 61.413 62.100 -0.012 0.000 0.994 31 T CB 1.220 70.082 68.868 -0.010 0.000 0.960 31 T HN 0.688 nan 8.240 nan 0.000 0.448 32 V N 3.688 123.590 119.914 -0.019 0.000 2.483 32 V HA 0.453 4.573 4.120 0.000 0.000 0.297 32 V C -0.562 175.516 176.094 -0.026 0.000 1.027 32 V CA -0.790 61.495 62.300 -0.025 0.000 0.855 32 V CB 1.554 33.357 31.823 -0.033 0.000 0.995 32 V HN 0.976 nan 8.190 nan 0.000 0.424 33 Q N 3.348 123.133 119.800 -0.025 0.000 2.331 33 Q HA 0.716 5.057 4.340 0.000 0.000 0.267 33 Q C -1.200 174.783 176.000 -0.028 0.000 1.006 33 Q CA -0.663 55.126 55.803 -0.024 0.000 0.818 33 Q CB 2.985 31.712 28.738 -0.018 0.000 1.276 33 Q HN 0.573 nan 8.270 nan 0.000 0.450 34 V N 1.759 121.654 119.914 -0.032 0.000 2.417 34 V HA 0.226 4.346 4.120 0.000 0.000 0.291 34 V C -0.770 175.308 176.094 -0.026 0.000 1.024 34 V CA -0.689 61.589 62.300 -0.036 0.000 0.861 34 V CB 1.779 33.571 31.823 -0.051 0.000 0.985 34 V HN 0.710 nan 8.190 nan 0.000 0.436 35 D N 3.551 123.938 120.400 -0.022 0.000 2.443 35 D HA 0.328 4.968 4.640 0.000 0.000 0.221 35 D C 0.907 177.199 176.300 -0.013 0.000 1.097 35 D CA -0.215 53.776 54.000 -0.015 0.000 0.865 35 D CB 1.096 41.889 40.800 -0.011 0.000 1.034 35 D HN 0.426 nan 8.370 nan 0.000 0.511 36 L N 2.457 123.672 121.223 -0.012 0.000 2.191 36 L HA -0.142 4.198 4.340 0.000 0.000 0.212 36 L C 1.862 178.731 176.870 -0.003 0.000 1.103 36 L CA 1.004 55.840 54.840 -0.008 0.000 0.769 36 L CB -0.246 41.809 42.059 -0.006 0.000 0.908 36 L HN 0.486 nan 8.230 nan 0.000 0.438 37 T N -0.810 113.742 114.554 -0.003 0.000 2.684 37 T HA -0.170 4.180 4.350 0.000 0.000 0.267 37 T C 1.800 176.501 174.700 0.001 0.000 1.036 37 T CA 1.917 64.017 62.100 -0.000 0.000 1.148 37 T CB -0.152 68.715 68.868 -0.001 0.000 0.863 37 T HN 0.520 nan 8.240 nan 0.000 0.436 38 S N -0.350 115.349 115.700 -0.001 0.000 2.524 38 S HA 0.204 4.674 4.470 0.000 0.000 0.215 38 S C 0.449 175.049 174.600 0.001 0.000 0.986 38 S CA -0.337 57.864 58.200 0.000 0.000 0.911 38 S CB 0.080 63.279 63.200 -0.001 0.000 0.805 38 S HN 0.283 nan 8.310 nan 0.000 0.501 39 K N 0.754 121.154 120.400 -0.001 0.000 3.117 39 K HA -0.099 4.221 4.320 0.000 0.000 0.269 39 K C -0.961 175.636 176.600 -0.006 0.000 1.098 39 K CA 0.798 57.084 56.287 -0.002 0.000 0.785 39 K CB -1.860 30.645 32.500 0.009 0.000 1.242 39 K HN 0.428 nan 8.250 nan 0.000 0.491 40 K N 0.571 120.965 120.400 -0.010 0.000 2.159 40 K HA 0.516 4.836 4.320 0.000 0.000 0.266 40 K C 0.112 176.701 176.600 -0.019 0.000 0.975 40 K CA -0.789 55.492 56.287 -0.011 0.000 0.865 40 K CB 2.094 34.590 32.500 -0.008 0.000 1.087 40 K HN -0.081 nan 8.250 nan 0.000 0.446 41 V N 2.516 122.417 119.914 -0.021 0.000 2.407 41 V HA 0.241 4.361 4.120 0.000 0.000 0.291 41 V C -0.240 175.842 176.094 -0.021 0.000 1.018 41 V CA -0.782 61.502 62.300 -0.028 0.000 0.842 41 V CB 1.799 33.598 31.823 -0.040 0.000 0.996 41 V HN 0.680 nan 8.190 nan 0.000 0.426 42 T N 6.869 121.411 114.554 -0.019 0.000 2.744 42 T HA 0.663 5.013 4.350 0.000 0.000 0.291 42 T C -0.217 174.474 174.700 -0.016 0.000 0.957 42 T CA 0.007 62.098 62.100 -0.015 0.000 1.002 42 T CB 0.416 69.276 68.868 -0.012 0.000 0.919 42 T HN 0.412 nan 8.240 nan 0.000 0.468 43 I N 3.445 124.007 120.570 -0.014 0.000 2.466 43 I HA 0.366 4.536 4.170 0.000 0.000 0.289 43 I C 0.420 176.531 176.117 -0.010 0.000 1.026 43 I CA -0.972 60.320 61.300 -0.013 0.000 1.078 43 I CB 2.151 40.143 38.000 -0.014 0.000 1.249 43 I HN 0.572 nan 8.210 nan 0.000 0.429 44 T N 2.131 116.679 114.554 -0.009 0.000 2.758 44 T HA 0.777 5.127 4.350 0.000 0.000 0.285 44 T C -0.273 174.423 174.700 -0.007 0.000 0.981 44 T CA -0.571 61.525 62.100 -0.007 0.000 0.965 44 T CB 1.281 70.145 68.868 -0.007 0.000 0.927 44 T HN 0.761 nan 8.240 nan 0.000 0.448 45 S N 1.555 117.252 115.700 -0.005 0.000 2.611 45 S HA 0.649 5.119 4.470 0.000 0.000 0.270 45 S C 0.866 175.465 174.600 -0.003 0.000 1.131 45 S CA -0.569 57.628 58.200 -0.004 0.000 0.826 45 S CB 0.802 63.999 63.200 -0.005 0.000 1.095 45 S HN 1.115 nan 8.310 nan 0.000 0.461 46 A N 0.504 123.322 122.820 -0.002 0.000 2.119 46 A HA 0.329 4.649 4.320 0.000 0.000 0.217 46 A C 0.919 178.502 177.584 -0.001 0.000 1.153 46 A CA 0.422 52.458 52.037 -0.001 0.000 0.692 46 A CB -0.690 18.310 19.000 -0.001 0.000 0.799 46 A HN 0.721 nan 8.150 nan 0.000 0.458 47 L N -0.103 121.119 121.223 -0.001 0.000 2.467 47 L HA 0.334 4.674 4.340 0.000 0.000 0.270 47 L C 1.201 178.071 176.870 -0.000 0.000 1.205 47 L CA -0.275 54.565 54.840 -0.000 0.000 0.828 47 L CB 0.405 42.464 42.059 0.000 0.000 1.101 47 L HN 0.328 nan 8.230 nan 0.000 0.479 48 G N 0.367 109.168 108.800 0.001 0.000 2.557 48 G HA2 0.118 4.078 3.960 0.000 0.000 0.292 48 G HA3 0.118 4.078 3.960 0.000 0.000 0.292 48 G C 0.598 175.499 174.900 0.002 0.000 1.237 48 G CA -0.341 44.760 45.100 0.001 0.000 0.978 48 G HN 0.844 nan 8.290 nan 0.000 0.498 49 E N -0.534 119.667 120.200 0.002 0.000 2.085 49 E HA -0.180 4.170 4.350 0.000 0.000 0.194 49 E C 2.082 178.685 176.600 0.004 0.000 0.994 49 E CA 1.680 58.082 56.400 0.002 0.000 0.801 49 E CB 0.015 29.716 29.700 0.002 0.000 0.743 49 E HN 0.562 nan 8.360 nan 0.000 0.453 50 E N 0.388 120.590 120.200 0.004 0.000 2.085 50 E HA -0.225 4.125 4.350 0.000 0.000 0.194 50 E C 2.129 178.733 176.600 0.007 0.000 0.994 50 E CA 1.600 58.003 56.400 0.006 0.000 0.801 50 E CB -0.099 29.604 29.700 0.005 0.000 0.743 50 E HN 0.256 nan 8.360 nan 0.000 0.453 51 Q N 0.033 119.836 119.800 0.006 0.000 2.119 51 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 51 Q C 2.166 178.171 176.000 0.007 0.000 0.972 51 Q CA 0.937 56.744 55.803 0.006 0.000 0.847 51 Q CB -0.160 28.581 28.738 0.004 0.000 0.903 51 Q HN 0.271 nan 8.270 nan 0.000 0.433 52 L N -0.161 121.065 121.223 0.006 0.000 2.017 52 L HA -0.179 4.161 4.340 0.000 0.000 0.208 52 L C 2.375 179.251 176.870 0.011 0.000 1.073 52 L CA 1.312 56.156 54.840 0.006 0.000 0.745 52 L CB -0.320 41.740 42.059 0.001 0.000 0.894 52 L HN 0.167 nan 8.230 nan 0.000 0.432 53 R N -0.651 119.856 120.500 0.012 0.000 2.091 53 R HA -0.141 4.200 4.340 0.000 0.000 0.238 53 R C 2.290 178.604 176.300 0.023 0.000 1.136 53 R CA 1.944 58.054 56.100 0.018 0.000 0.959 53 R CB -0.684 29.625 30.300 0.015 0.000 0.856 53 R HN 0.332 nan 8.270 nan 0.000 0.437 54 T N 0.741 115.306 114.554 0.018 0.000 2.746 54 T HA -0.128 4.222 4.350 0.000 0.000 0.267 54 T C 1.939 176.653 174.700 0.024 0.000 1.039 54 T CA 1.372 63.483 62.100 0.019 0.000 1.142 54 T CB -0.240 68.636 68.868 0.013 0.000 0.866 54 T HN 0.391 nan 8.240 nan 0.000 0.444 55 A N 1.117 123.950 122.820 0.022 0.000 1.877 55 A HA -0.011 4.309 4.320 0.000 0.000 0.216 55 A C 2.288 179.898 177.584 0.042 0.000 1.186 55 A CA 1.260 53.313 52.037 0.026 0.000 0.620 55 A CB -0.733 18.277 19.000 0.017 0.000 0.822 55 A HN 0.514 nan 8.150 nan 0.000 0.443 56 I N -0.419 120.178 120.570 0.045 0.000 2.233 56 I HA -0.203 3.967 4.170 0.000 0.000 0.243 56 I C 2.969 179.158 176.117 0.121 0.000 1.093 56 I CA 0.913 62.257 61.300 0.074 0.000 1.380 56 I CB -0.356 37.670 38.000 0.044 0.000 1.067 56 I HN 0.339 nan 8.210 nan 0.000 0.413 57 A N 0.272 123.140 122.820 0.080 0.000 1.908 57 A HA -0.213 4.107 4.320 0.000 0.000 0.218 57 A C 2.473 180.088 177.584 0.051 0.000 1.181 57 A CA 2.290 54.366 52.037 0.065 0.000 0.627 57 A CB -0.776 18.247 19.000 0.039 0.000 0.818 57 A HN 0.394 nan 8.150 nan 0.000 0.445 58 S N -0.218 115.509 115.700 0.046 0.000 2.399 58 S HA -0.010 4.460 4.470 0.000 0.000 0.231 58 S C 2.047 176.674 174.600 0.046 0.000 1.022 58 S CA 1.018 59.239 58.200 0.034 0.000 0.983 58 S CB -0.348 62.869 63.200 0.028 0.000 0.803 58 S HN 0.802 nan 8.310 nan 0.000 0.480 59 A N 0.270 123.142 122.820 0.087 0.000 2.235 59 A HA 0.453 4.773 4.320 0.000 0.000 0.208 59 A C 1.594 179.253 177.584 0.125 0.000 1.172 59 A CA 0.910 53.024 52.037 0.129 0.000 0.786 59 A CB -0.635 18.472 19.000 0.178 0.000 0.804 59 A HN 0.889 nan 8.150 nan 0.000 0.479 60 G N -2.804 106.019 108.800 0.039 0.000 2.154 60 G HA2 -0.199 3.761 3.960 0.000 0.000 0.186 60 G HA3 -0.199 3.761 3.960 0.000 0.000 0.186 60 G C -0.288 174.386 174.900 -0.377 0.000 1.000 60 G CA -0.026 44.971 45.100 -0.171 0.000 0.664 60 G HN 0.410 nan 8.290 nan 0.000 0.513 61 Y N 0.823 121.123 120.300 -0.000 0.000 2.328 61 Y HA 0.605 5.155 4.550 -0.000 0.000 0.336 61 Y C 0.522 176.422 175.900 -0.000 0.000 0.960 61 Y CA -0.068 58.032 58.100 -0.000 0.000 1.134 61 Y CB 1.313 39.773 38.460 -0.000 0.000 1.166 61 Y HN 0.374 nan 8.280 nan 0.000 0.464 62 E N 2.108 122.368 120.200 0.100 0.000 2.373 62 E HA 0.532 4.882 4.350 0.000 0.000 0.267 62 E C -0.945 175.702 176.600 0.078 0.000 1.032 62 E CA -0.466 55.973 56.400 0.066 0.000 0.889 62 E CB 1.009 30.728 29.700 0.032 0.000 0.984 62 E HN 0.449 nan 8.360 nan 0.000 0.425 63 V N 3.150 123.097 119.914 0.055 0.000 2.459 63 V HA 0.359 4.480 4.120 0.000 0.000 0.295 63 V C 0.317 176.428 176.094 0.028 0.000 1.029 63 V CA -0.901 61.424 62.300 0.042 0.000 0.874 63 V CB 1.501 33.345 31.823 0.035 0.000 0.985 63 V HN 0.937 nan 8.190 nan 0.000 0.438 64 E N 0.000 120.214 120.200 0.024 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 0.017 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