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 1ntm_1_H DATA FIRST_RESID 12 DATA SEQUENCE ELVDPLTTVR EQcEQLEKCV KARERLELCD ERVSSRSQTE EDCTEELLDF DATA SEQUENCE LHARDHcVAH KLFNSLK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.597 176.600 -0.006 0.000 1.382 12 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 12 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 13 L N 0.788 122.007 121.223 -0.007 0.000 2.332 13 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 13 L C 0.135 176.998 176.870 -0.011 0.000 1.016 13 L CA -1.102 53.732 54.840 -0.009 0.000 0.809 13 L CB 1.703 43.756 42.059 -0.011 0.000 1.280 13 L HN 0.075 nan 8.230 nan 0.000 0.447 14 V N 0.823 120.729 119.914 -0.014 0.000 2.408 14 V HA 0.147 4.267 4.120 -0.000 0.000 0.267 14 V C -0.599 175.481 176.094 -0.023 0.000 1.047 14 V CA -0.112 62.178 62.300 -0.017 0.000 0.937 14 V CB 0.726 32.539 31.823 -0.017 0.000 0.999 14 V HN 0.578 nan 8.190 nan 0.000 0.472 15 D N 7.630 128.016 120.400 -0.024 0.000 2.479 15 D HA 0.300 4.940 4.640 -0.000 0.000 0.247 15 D C -1.708 174.569 176.300 -0.038 0.000 1.119 15 D CA -1.432 52.549 54.000 -0.031 0.000 0.922 15 D CB 2.144 42.929 40.800 -0.024 0.000 1.014 15 D HN 0.265 nan 8.370 nan 0.000 0.510 16 P HA -0.162 nan 4.420 nan 0.000 0.216 16 P C 1.702 178.966 177.300 -0.061 0.000 1.150 16 P CA 0.374 63.440 63.100 -0.057 0.000 0.843 16 P CB 0.500 32.152 31.700 -0.080 0.000 0.787 17 L N -0.512 120.667 121.223 -0.072 0.000 1.990 17 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 17 L C 2.001 178.849 176.870 -0.037 0.000 1.072 17 L CA 2.394 57.195 54.840 -0.065 0.000 0.755 17 L CB -1.702 40.317 42.059 -0.066 0.000 0.889 17 L HN -0.037 nan 8.230 nan 0.000 0.432 18 T N -1.195 113.343 114.554 -0.027 0.000 2.746 18 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 18 T C 1.717 176.413 174.700 -0.008 0.000 1.039 18 T CA 1.831 63.924 62.100 -0.011 0.000 1.142 18 T CB -0.651 68.213 68.868 -0.007 0.000 0.866 18 T HN 0.482 nan 8.240 nan 0.000 0.444 19 T N 2.163 116.709 114.554 -0.014 0.000 2.622 19 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 19 T C 2.216 176.910 174.700 -0.009 0.000 1.047 19 T CA 1.399 63.493 62.100 -0.010 0.000 1.159 19 T CB -0.689 68.170 68.868 -0.015 0.000 0.863 19 T HN 0.186 nan 8.240 nan 0.000 0.422 20 V N 1.288 121.192 119.914 -0.017 0.000 2.427 20 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 20 V C 2.625 178.712 176.094 -0.010 0.000 1.051 20 V CA 1.493 63.783 62.300 -0.016 0.000 1.048 20 V CB -0.667 31.141 31.823 -0.026 0.000 0.666 20 V HN 0.352 nan 8.190 nan 0.000 0.456 21 R N -0.026 120.468 120.500 -0.010 0.000 2.096 21 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 21 R C 2.374 178.687 176.300 0.022 0.000 1.139 21 R CA 2.078 58.178 56.100 0.001 0.000 0.952 21 R CB -0.354 29.952 30.300 0.010 0.000 0.854 21 R HN 0.628 nan 8.270 nan 0.000 0.436 22 E N 0.588 120.802 120.200 0.023 0.000 2.035 22 E HA -0.310 4.040 4.350 -0.000 0.000 0.204 22 E C 2.131 178.750 176.600 0.031 0.000 1.025 22 E CA 2.154 58.573 56.400 0.032 0.000 0.835 22 E CB -0.175 29.537 29.700 0.021 0.000 0.764 22 E HN 0.514 nan 8.360 nan 0.000 0.457 23 Q N 0.182 119.993 119.800 0.018 0.000 2.170 23 Q HA -0.161 4.179 4.340 -0.000 0.000 0.203 23 Q C 2.347 178.356 176.000 0.016 0.000 0.976 23 Q CA 1.512 57.324 55.803 0.015 0.000 0.858 23 Q CB -0.499 28.243 28.738 0.006 0.000 0.907 23 Q HN 0.288 nan 8.270 nan 0.000 0.433 24 c N 1.242 119.849 118.600 0.011 0.000 2.500 24 c HA -0.063 4.507 4.570 -0.000 0.000 0.279 24 c C 2.599 176.700 174.090 0.018 0.000 1.288 24 c CA 0.973 57.304 56.329 0.003 0.000 1.710 24 c CB -0.636 41.864 42.510 -0.016 0.000 2.052 24 c HN 0.735 nan 8.230 nan 0.000 0.488 25 E N -0.166 120.060 120.200 0.043 0.000 2.267 25 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 25 E C 2.069 178.762 176.600 0.154 0.000 0.998 25 E CA 1.082 57.560 56.400 0.130 0.000 0.830 25 E CB -0.066 29.746 29.700 0.186 0.000 0.751 25 E HN 0.722 nan 8.360 nan 0.000 0.491 26 Q N 0.243 120.096 119.800 0.088 0.000 1.890 26 Q HA -0.047 4.293 4.340 -0.000 0.000 0.208 26 Q C 0.614 176.657 176.000 0.071 0.000 0.982 26 Q CA 0.585 56.431 55.803 0.071 0.000 0.856 26 Q CB -0.249 28.515 28.738 0.043 0.000 0.915 26 Q HN 0.234 nan 8.270 nan 0.000 0.427 27 L N 2.045 123.297 121.223 0.048 0.000 3.590 27 L HA -0.297 4.043 4.340 -0.000 0.000 0.446 27 L C 1.630 178.529 176.870 0.049 0.000 1.201 27 L CA 0.231 55.095 54.840 0.040 0.000 0.725 27 L CB -0.028 42.046 42.059 0.024 0.000 0.957 27 L HN 0.464 nan 8.230 nan 0.000 0.798 28 E N 2.779 123.001 120.200 0.036 0.000 2.170 28 E HA -0.367 3.983 4.350 -0.000 0.000 0.229 28 E C 1.808 178.435 176.600 0.046 0.000 1.074 28 E CA 2.888 59.309 56.400 0.036 0.000 0.930 28 E CB 0.047 29.761 29.700 0.024 0.000 0.806 28 E HN 0.619 nan 8.360 nan 0.000 0.478 29 K N -0.324 120.101 120.400 0.043 0.000 2.034 29 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 29 K C 2.408 179.059 176.600 0.085 0.000 1.051 29 K CA 2.098 58.414 56.287 0.049 0.000 0.931 29 K CB -0.445 32.077 32.500 0.037 0.000 0.715 29 K HN 0.347 nan 8.250 nan 0.000 0.446 30 C N 0.491 119.855 119.300 0.105 0.000 2.425 30 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 30 C C 2.737 177.873 174.990 0.243 0.000 1.280 30 C CA 0.228 59.375 59.018 0.215 0.000 1.744 30 C CB -0.713 27.143 27.740 0.193 0.000 1.989 30 C HN 0.269 nan 8.230 nan 0.000 0.491 31 V N 1.428 121.425 119.914 0.138 0.000 2.255 31 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 31 V C 2.534 178.671 176.094 0.070 0.000 1.051 31 V CA 1.953 64.307 62.300 0.089 0.000 1.018 31 V CB -0.640 31.216 31.823 0.055 0.000 0.641 31 V HN 0.568 nan 8.190 nan 0.000 0.445 32 K N 0.133 120.573 120.400 0.067 0.000 2.103 32 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 32 K C 2.242 178.877 176.600 0.059 0.000 1.048 32 K CA 1.604 57.921 56.287 0.050 0.000 0.930 32 K CB -0.400 32.124 32.500 0.040 0.000 0.716 32 K HN 0.509 nan 8.250 nan 0.000 0.444 33 A N 1.376 124.259 122.820 0.104 0.000 1.897 33 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 33 A C 2.112 179.743 177.584 0.078 0.000 1.181 33 A CA 1.111 53.224 52.037 0.127 0.000 0.620 33 A CB -0.360 18.771 19.000 0.218 0.000 0.821 33 A HN 0.194 nan 8.150 nan 0.000 0.443 34 R N -0.164 120.365 120.500 0.049 0.000 2.120 34 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 34 R C 2.084 178.333 176.300 -0.085 0.000 1.123 34 R CA 1.679 57.686 56.100 -0.156 0.000 0.975 34 R CB -0.206 29.946 30.300 -0.247 0.000 0.866 34 R HN 0.725 nan 8.270 nan 0.000 0.446 35 E N 0.290 120.475 120.200 -0.025 0.000 2.017 35 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 35 E C 2.007 178.596 176.600 -0.018 0.000 0.997 35 E CA 1.272 57.661 56.400 -0.019 0.000 0.804 35 E CB 0.020 29.720 29.700 0.000 0.000 0.757 35 E HN 0.231 nan 8.360 nan 0.000 0.448 36 R N 0.304 120.802 120.500 -0.002 0.000 2.139 36 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 36 R C 2.517 178.811 176.300 -0.010 0.000 1.145 36 R CA 1.037 57.137 56.100 0.000 0.000 0.976 36 R CB -0.327 29.982 30.300 0.015 0.000 0.866 36 R HN 0.362 nan 8.270 nan 0.000 0.449 37 L N 0.898 122.105 121.223 -0.026 0.000 1.973 37 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 37 L C 1.753 178.592 176.870 -0.051 0.000 1.073 37 L CA 1.798 56.610 54.840 -0.046 0.000 0.746 37 L CB -0.273 41.721 42.059 -0.108 0.000 0.891 37 L HN 0.200 nan 8.230 nan 0.000 0.433 38 E N 0.028 120.189 120.200 -0.065 0.000 2.118 38 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 38 E C 2.221 178.801 176.600 -0.033 0.000 0.992 38 E CA 1.280 57.648 56.400 -0.053 0.000 0.804 38 E CB -0.193 29.474 29.700 -0.055 0.000 0.741 38 E HN 0.466 nan 8.360 nan 0.000 0.458 39 L N 0.328 121.536 121.223 -0.025 0.000 1.970 39 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 39 L C 2.724 179.586 176.870 -0.014 0.000 1.071 39 L CA 1.268 56.099 54.840 -0.016 0.000 0.751 39 L CB -0.590 41.463 42.059 -0.010 0.000 0.889 39 L HN 0.378 nan 8.230 nan 0.000 0.432 40 C N -0.063 119.229 119.300 -0.013 0.000 2.413 40 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 40 C C 2.512 177.494 174.990 -0.013 0.000 1.248 40 C CA 0.912 59.924 59.018 -0.009 0.000 1.742 40 C CB -0.899 26.838 27.740 -0.005 0.000 2.017 40 C HN 0.546 nan 8.230 nan 0.000 0.481 41 D N 0.360 120.748 120.400 -0.020 0.000 2.177 41 D HA -0.182 4.458 4.640 -0.000 0.000 0.189 41 D C 2.035 178.325 176.300 -0.017 0.000 1.002 41 D CA 2.000 55.987 54.000 -0.022 0.000 0.845 41 D CB -0.561 40.218 40.800 -0.033 0.000 0.960 41 D HN 0.686 nan 8.370 nan 0.000 0.447 42 E N 0.200 120.390 120.200 -0.018 0.000 2.077 42 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 42 E C 2.329 178.923 176.600 -0.010 0.000 0.989 42 E CA 0.551 56.942 56.400 -0.014 0.000 0.800 42 E CB -0.005 29.686 29.700 -0.015 0.000 0.746 42 E HN 0.220 nan 8.360 nan 0.000 0.452 43 R N 0.477 120.971 120.500 -0.009 0.000 2.096 43 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 43 R C 2.400 178.696 176.300 -0.006 0.000 1.139 43 R CA 1.687 57.784 56.100 -0.007 0.000 0.952 43 R CB -0.511 29.786 30.300 -0.005 0.000 0.854 43 R HN 0.121 nan 8.270 nan 0.000 0.436 44 V N 0.041 119.952 119.914 -0.006 0.000 2.667 44 V HA -0.134 3.986 4.120 -0.000 0.000 0.252 44 V C 2.151 178.242 176.094 -0.005 0.000 1.065 44 V CA 1.512 63.809 62.300 -0.005 0.000 1.083 44 V CB -0.088 31.733 31.823 -0.004 0.000 0.692 44 V HN 0.255 nan 8.190 nan 0.000 0.468 45 S N 0.625 116.320 115.700 -0.007 0.000 2.368 45 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 45 S C 1.984 176.580 174.600 -0.006 0.000 1.029 45 S CA 1.592 59.788 58.200 -0.007 0.000 0.988 45 S CB -0.168 63.026 63.200 -0.010 0.000 0.838 45 S HN 0.639 nan 8.310 nan 0.000 0.462 46 S N 0.615 116.312 115.700 -0.006 0.000 2.650 46 S HA 0.221 4.691 4.470 -0.000 0.000 0.219 46 S C 0.584 175.181 174.600 -0.004 0.000 0.960 46 S CA 0.115 58.312 58.200 -0.005 0.000 0.925 46 S CB 0.200 63.397 63.200 -0.005 0.000 0.775 46 S HN 0.255 nan 8.310 nan 0.000 0.525 47 R N 0.752 121.250 120.500 -0.003 0.000 2.803 47 R HA 0.617 4.957 4.340 -0.000 0.000 0.276 47 R C -1.004 175.295 176.300 -0.002 0.000 0.978 47 R CA -0.220 55.878 56.100 -0.003 0.000 0.939 47 R CB 1.906 32.205 30.300 -0.002 0.000 1.179 47 R HN 0.086 nan 8.270 nan 0.000 0.472 48 S N 0.749 116.448 115.700 -0.002 0.000 2.571 48 S HA 0.163 4.633 4.470 -0.000 0.000 0.284 48 S C -0.669 173.930 174.600 -0.001 0.000 1.128 48 S CA -0.241 57.958 58.200 -0.001 0.000 0.970 48 S CB 1.179 64.378 63.200 -0.001 0.000 1.039 48 S HN 0.698 nan 8.310 nan 0.000 0.485 49 Q N 1.435 121.235 119.800 -0.000 0.000 2.487 49 Q HA -0.144 4.196 4.340 -0.000 0.000 0.270 49 Q C -0.739 175.261 176.000 0.000 0.000 0.901 49 Q CA 0.772 56.575 55.803 -0.000 0.000 1.095 49 Q CB -1.520 27.218 28.738 -0.000 0.000 1.286 49 Q HN 0.698 nan 8.270 nan 0.000 0.613 50 T N -0.837 113.717 114.554 0.000 0.000 2.925 50 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 50 T C 0.363 175.063 174.700 0.001 0.000 1.021 50 T CA -0.122 61.979 62.100 0.000 0.000 1.042 50 T CB 1.435 70.303 68.868 -0.000 0.000 1.037 50 T HN 0.306 nan 8.240 nan 0.000 0.481 51 E N 1.077 121.278 120.200 0.002 0.000 2.714 51 E HA 0.119 4.469 4.350 -0.000 0.000 0.219 51 E C -0.197 176.405 176.600 0.003 0.000 0.979 51 E CA -0.071 56.330 56.400 0.002 0.000 1.092 51 E CB 0.544 30.245 29.700 0.003 0.000 1.049 51 E HN 0.583 nan 8.360 nan 0.000 0.487 52 E N 1.976 122.177 120.200 0.003 0.000 1.791 52 E HA -0.031 4.319 4.350 -0.000 0.000 0.263 52 E C -0.522 176.080 176.600 0.003 0.000 1.213 52 E CA -0.030 56.372 56.400 0.003 0.000 0.991 52 E CB 0.129 29.831 29.700 0.003 0.000 1.068 52 E HN 0.130 nan 8.360 nan 0.000 0.417 53 D N 2.766 123.169 120.400 0.005 0.000 2.344 53 D HA -0.036 4.604 4.640 -0.000 0.000 0.242 53 D C 0.778 177.081 176.300 0.006 0.000 1.159 53 D CA 0.040 54.043 54.000 0.005 0.000 0.859 53 D CB -0.532 40.271 40.800 0.006 0.000 0.925 53 D HN 0.489 nan 8.370 nan 0.000 0.510 54 C N 0.156 119.460 119.300 0.006 0.000 4.259 54 C HA -0.247 4.213 4.460 -0.000 0.000 0.294 54 C C 2.163 177.161 174.990 0.014 0.000 1.459 54 C CA 1.137 60.159 59.018 0.007 0.000 2.016 54 C CB -2.464 25.276 27.740 0.000 0.000 1.274 54 C HN 0.403 nan 8.230 nan 0.000 0.792 55 T N -0.372 114.193 114.554 0.018 0.000 2.894 55 T HA -0.112 4.238 4.350 -0.000 0.000 0.258 55 T C 1.535 176.258 174.700 0.037 0.000 1.043 55 T CA 1.537 63.653 62.100 0.026 0.000 1.141 55 T CB -0.179 68.704 68.868 0.024 0.000 0.873 55 T HN 0.873 nan 8.240 nan 0.000 0.449 56 E N 1.194 121.414 120.200 0.034 0.000 2.058 56 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 56 E C 1.848 178.481 176.600 0.055 0.000 0.997 56 E CA 1.549 57.974 56.400 0.041 0.000 0.801 56 E CB -0.030 29.688 29.700 0.030 0.000 0.746 56 E HN 0.451 nan 8.360 nan 0.000 0.450 57 E N 0.532 120.761 120.200 0.047 0.000 2.209 57 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 57 E C 1.888 178.544 176.600 0.093 0.000 0.993 57 E CA 0.932 57.366 56.400 0.057 0.000 0.819 57 E CB -0.215 29.503 29.700 0.029 0.000 0.745 57 E HN 0.272 nan 8.360 nan 0.000 0.477 58 L N 0.319 121.595 121.223 0.088 0.000 2.005 58 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 58 L C 1.861 178.857 176.870 0.210 0.000 1.072 58 L CA 1.588 56.512 54.840 0.140 0.000 0.744 58 L CB -0.431 41.685 42.059 0.095 0.000 0.895 58 L HN 0.144 nan 8.230 nan 0.000 0.433 59 L N -0.335 120.971 121.223 0.139 0.000 2.013 59 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 59 L C 2.292 179.251 176.870 0.150 0.000 1.073 59 L CA 1.755 56.671 54.840 0.127 0.000 0.753 59 L CB -1.083 41.034 42.059 0.096 0.000 0.890 59 L HN 0.311 nan 8.230 nan 0.000 0.432 60 D N -0.212 120.274 120.400 0.144 0.000 2.133 60 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 60 D C 1.829 178.226 176.300 0.162 0.000 0.997 60 D CA 1.353 55.433 54.000 0.133 0.000 0.840 60 D CB -0.381 40.477 40.800 0.096 0.000 0.947 60 D HN 0.287 nan 8.370 nan 0.000 0.452 61 F N 1.036 121.021 119.950 0.058 0.000 2.126 61 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 61 F C 1.863 177.703 175.800 0.066 0.000 1.096 61 F CA 1.204 59.235 58.000 0.052 0.000 1.255 61 F CB -0.378 38.643 39.000 0.035 0.000 0.997 61 F HN -0.079 nan 8.300 nan 0.000 0.479 62 L N -0.428 120.709 121.223 -0.143 0.000 2.017 62 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 62 L C 2.733 179.511 176.870 -0.153 0.000 1.073 62 L CA 1.614 56.310 54.840 -0.239 0.000 0.745 62 L CB -1.230 40.810 42.059 -0.032 0.000 0.894 62 L HN 0.242 nan 8.230 nan 0.000 0.432 63 H N 0.363 119.384 119.070 -0.082 0.000 2.252 63 H HA -0.243 4.313 4.556 0.000 0.000 0.292 63 H C 2.172 177.475 175.328 -0.042 0.000 1.082 63 H CA 2.097 58.121 56.048 -0.040 0.000 1.229 63 H CB -0.081 29.668 29.762 -0.022 0.000 1.353 63 H HN 0.348 nan 8.280 nan 0.000 0.488 64 A N 1.448 124.341 122.820 0.121 0.000 1.948 64 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 64 A C 2.605 180.183 177.584 -0.011 0.000 1.177 64 A CA 1.787 53.859 52.037 0.057 0.000 0.636 64 A CB -0.514 18.499 19.000 0.022 0.000 0.815 64 A HN 0.327 nan 8.150 nan 0.000 0.449 65 R N -0.144 120.243 120.500 -0.189 0.000 2.056 65 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 65 R C 1.381 177.607 176.300 -0.124 0.000 1.149 65 R CA 1.844 57.795 56.100 -0.249 0.000 0.937 65 R CB -0.775 29.157 30.300 -0.613 0.000 0.835 65 R HN 0.458 nan 8.270 nan 0.000 0.430 66 D N -0.377 119.944 120.400 -0.130 0.000 2.218 66 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 66 D C 1.792 178.085 176.300 -0.011 0.000 0.976 66 D CA 1.137 55.091 54.000 -0.077 0.000 0.853 66 D CB -0.292 40.448 40.800 -0.100 0.000 0.939 66 D HN 0.431 nan 8.370 nan 0.000 0.481 67 H N 0.378 119.424 119.070 -0.040 0.000 2.293 67 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 67 H C 2.294 177.651 175.328 0.049 0.000 1.082 67 H CA 2.133 58.196 56.048 0.024 0.000 1.308 67 H CB -0.509 29.310 29.762 0.095 0.000 1.375 67 H HN 0.221 nan 8.280 nan 0.000 0.495 68 c N -0.286 118.324 118.600 0.017 0.000 2.432 68 c HA -0.007 4.563 4.570 -0.000 0.000 0.280 68 c C 2.678 176.752 174.090 -0.027 0.000 1.353 68 c CA 0.717 57.030 56.329 -0.027 0.000 1.766 68 c CB -1.303 41.216 42.510 0.014 0.000 1.924 68 c HN 0.457 nan 8.230 nan 0.000 0.509 69 V N 1.867 121.763 119.914 -0.031 0.000 2.343 69 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 69 V C 3.123 179.216 176.094 -0.003 0.000 1.051 69 V CA 2.279 64.564 62.300 -0.025 0.000 1.036 69 V CB -1.272 30.526 31.823 -0.041 0.000 0.654 69 V HN 0.722 nan 8.190 nan 0.000 0.451 70 A N -1.034 121.779 122.820 -0.011 0.000 1.898 70 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 70 A C 2.070 179.676 177.584 0.037 0.000 1.181 70 A CA 2.072 54.124 52.037 0.025 0.000 0.620 70 A CB -0.885 18.103 19.000 -0.019 0.000 0.819 70 A HN 0.718 nan 8.150 nan 0.000 0.442 71 H N -0.293 118.713 119.070 -0.106 0.000 2.387 71 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 71 H C 1.915 177.229 175.328 -0.024 0.000 1.090 71 H CA 2.059 58.057 56.048 -0.084 0.000 1.332 71 H CB 0.121 29.804 29.762 -0.132 0.000 1.386 71 H HN 0.489 nan 8.280 nan 0.000 0.516 72 K N -0.313 120.178 120.400 0.153 0.000 2.202 72 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 72 K C 1.869 178.510 176.600 0.068 0.000 1.051 72 K CA 0.155 56.502 56.287 0.100 0.000 0.977 72 K CB 0.168 32.696 32.500 0.045 0.000 0.792 72 K HN 0.149 nan 8.250 nan 0.000 0.469 73 L N 0.860 122.112 121.223 0.047 0.000 1.981 73 L HA -0.276 4.064 4.340 -0.000 0.000 0.243 73 L C 1.882 178.755 176.870 0.005 0.000 1.088 73 L CA 1.594 56.423 54.840 -0.017 0.000 0.849 73 L CB -0.454 41.551 42.059 -0.090 0.000 0.914 73 L HN 0.067 nan 8.230 nan 0.000 0.429 74 F N 0.131 120.069 119.950 -0.020 0.000 2.146 74 F HA -0.399 4.128 4.527 0.000 0.000 0.298 74 F C 2.106 177.897 175.800 -0.015 0.000 1.053 74 F CA 2.016 60.004 58.000 -0.020 0.000 1.285 74 F CB -1.007 37.976 39.000 -0.029 0.000 1.039 74 F HN 0.396 nan 8.300 nan 0.000 0.497 75 N N -0.808 117.985 118.700 0.155 0.000 2.187 75 N HA -0.212 4.528 4.740 -0.000 0.000 0.194 75 N C 1.755 177.300 175.510 0.058 0.000 1.002 75 N CA 1.838 54.941 53.050 0.088 0.000 0.882 75 N CB -0.292 38.236 38.487 0.069 0.000 1.003 75 N HN 0.197 nan 8.380 nan 0.000 0.443 76 S N -0.974 114.749 115.700 0.039 0.000 2.564 76 S HA 0.263 4.733 4.470 -0.000 0.000 0.231 76 S C 0.292 174.897 174.600 0.008 0.000 1.067 76 S CA -0.484 57.725 58.200 0.016 0.000 0.908 76 S CB 0.393 63.593 63.200 -0.000 0.000 0.809 76 S HN 0.137 nan 8.310 nan 0.000 0.491 77 L N 2.887 124.104 121.223 -0.011 0.000 2.693 77 L HA -0.044 4.296 4.340 -0.000 0.000 0.292 77 L C 0.493 177.375 176.870 0.020 0.000 1.243 77 L CA 0.781 55.602 54.840 -0.032 0.000 0.903 77 L CB 0.175 42.166 42.059 -0.114 0.000 1.160 77 L HN 0.228 nan 8.230 nan 0.000 0.496 78 K N 0.000 120.404 120.400 0.007 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.299 56.287 0.020 0.000 0.838 78 K CB 0.000 32.505 32.500 0.008 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543