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 3l71_1_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TIREHcEQTE KCVKARERLE LcDARVSSRS HTEEQcTEEL DATA SEQUENCE FDFLHARDHc VAHKLFNKLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.601 176.600 0.002 0.000 0.000 9 E CA 0.000 56.401 56.400 0.002 0.000 0.000 9 E CB 0.000 nan 29.700 nan 0.000 0.000 10 E N 0.905 121.106 120.200 0.002 0.000 2.467 10 E HA 0.345 4.695 4.350 0.000 0.000 0.321 10 E C -0.849 175.753 176.600 0.002 0.000 1.388 10 E CA 0.339 56.740 56.400 0.002 0.000 1.508 10 E CB -0.271 29.430 29.700 0.002 0.000 1.250 10 E HN 0.370 nan 8.360 nan 0.000 0.500 11 E N 1.568 121.769 120.200 0.002 0.000 2.415 11 E HA 0.158 4.508 4.350 0.000 0.000 0.302 11 E C -1.222 175.379 176.600 0.003 0.000 0.907 11 E CA -0.311 56.090 56.400 0.002 0.000 0.798 11 E CB 1.852 31.553 29.700 0.001 0.000 1.315 11 E HN 0.105 nan 8.360 nan 0.000 0.396 12 E N 3.347 123.549 120.200 0.003 0.000 2.292 12 E HA 0.262 4.612 4.350 0.000 0.000 0.272 12 E C -1.366 175.237 176.600 0.005 0.000 0.881 12 E CA -1.027 55.375 56.400 0.004 0.000 0.754 12 E CB 1.768 31.472 29.700 0.006 0.000 1.201 12 E HN 0.356 nan 8.360 nan 0.000 0.425 13 L N 5.456 126.682 121.223 0.005 0.000 2.433 13 L HA 0.222 4.562 4.340 0.000 0.000 0.284 13 L C -1.391 175.483 176.870 0.007 0.000 1.120 13 L CA 0.103 54.946 54.840 0.005 0.000 0.879 13 L CB 0.418 42.479 42.059 0.003 0.000 1.232 13 L HN 0.246 nan 8.230 nan 0.000 0.454 14 V N 4.008 123.927 119.914 0.008 0.000 2.513 14 V HA 0.327 4.447 4.120 0.000 0.000 0.299 14 V C -0.317 175.785 176.094 0.014 0.000 1.035 14 V CA -0.870 61.438 62.300 0.012 0.000 0.889 14 V CB 1.782 33.614 31.823 0.013 0.000 0.988 14 V HN 0.567 nan 8.190 nan 0.000 0.440 15 D N 6.686 127.097 120.400 0.018 0.000 2.339 15 D HA 0.255 4.895 4.640 0.000 0.000 0.241 15 D C -1.111 175.205 176.300 0.027 0.000 1.183 15 D CA -2.049 51.964 54.000 0.021 0.000 0.859 15 D CB 1.920 42.733 40.800 0.023 0.000 1.067 15 D HN 0.248 nan 8.370 nan 0.000 0.484 16 P HA -0.215 nan 4.420 nan 0.000 0.218 16 P C 1.658 178.985 177.300 0.045 0.000 1.146 16 P CA 0.421 63.541 63.100 0.033 0.000 0.813 16 P CB 0.437 32.156 31.700 0.033 0.000 0.778 17 L N 1.105 122.357 121.223 0.049 0.000 1.989 17 L HA -0.151 4.189 4.340 0.000 0.000 0.211 17 L C 2.479 179.380 176.870 0.051 0.000 1.071 17 L CA 3.073 57.946 54.840 0.054 0.000 0.749 17 L CB -1.915 40.175 42.059 0.052 0.000 0.890 17 L HN 0.069 nan 8.230 nan 0.000 0.431 18 T N -4.831 109.751 114.554 0.047 0.000 2.788 18 T HA -0.169 4.181 4.350 0.000 0.000 0.268 18 T C 1.771 176.505 174.700 0.056 0.000 1.044 18 T CA 1.741 63.870 62.100 0.049 0.000 1.139 18 T CB -1.189 67.704 68.868 0.043 0.000 0.867 18 T HN 0.397 nan 8.240 nan 0.000 0.454 19 T N 2.330 116.914 114.554 0.051 0.000 2.674 19 T HA 0.120 4.470 4.350 0.000 0.000 0.265 19 T C 1.930 176.678 174.700 0.080 0.000 1.039 19 T CA 1.319 63.452 62.100 0.056 0.000 1.150 19 T CB -0.450 68.441 68.868 0.038 0.000 0.864 19 T HN 0.398 nan 8.240 nan 0.000 0.427 20 I N 0.598 121.214 120.570 0.077 0.000 2.614 20 I HA -0.123 4.047 4.170 0.000 0.000 0.258 20 I C 2.750 178.938 176.117 0.118 0.000 1.189 20 I CA 0.888 62.254 61.300 0.110 0.000 1.462 20 I CB -0.318 37.733 38.000 0.085 0.000 1.092 20 I HN 0.110 nan 8.210 nan 0.000 0.442 21 R N 0.990 121.539 120.500 0.082 0.000 2.075 21 R HA -0.128 4.212 4.340 0.000 0.000 0.232 21 R C 2.035 178.384 176.300 0.081 0.000 1.126 21 R CA 1.253 57.391 56.100 0.065 0.000 0.963 21 R CB -0.318 30.020 30.300 0.062 0.000 0.858 21 R HN 0.523 nan 8.270 nan 0.000 0.435 22 E N -0.432 119.825 120.200 0.095 0.000 2.031 22 E HA -0.234 4.116 4.350 0.000 0.000 0.193 22 E C 1.950 178.609 176.600 0.097 0.000 0.994 22 E CA 1.413 57.870 56.400 0.095 0.000 0.800 22 E CB -0.413 29.340 29.700 0.089 0.000 0.752 22 E HN 0.433 nan 8.360 nan 0.000 0.447 23 H N 0.431 119.522 119.070 0.035 0.000 2.390 23 H HA -0.154 4.402 4.556 0.000 0.000 0.298 23 H C 1.871 177.214 175.328 0.025 0.000 1.106 23 H CA 1.898 57.963 56.048 0.028 0.000 1.297 23 H CB -0.373 29.403 29.762 0.023 0.000 1.375 23 H HN 0.155 nan 8.280 nan 0.000 0.509 24 c N 0.479 119.011 118.600 -0.113 0.000 2.467 24 c HA 0.001 4.571 4.570 0.000 0.000 0.279 24 c C 2.413 176.440 174.090 -0.105 0.000 1.347 24 c CA 0.852 57.079 56.329 -0.169 0.000 1.748 24 c CB -0.559 41.917 42.510 -0.056 0.000 1.977 24 c HN 0.685 nan 8.230 nan 0.000 0.501 25 E N 0.118 120.312 120.200 -0.010 0.000 2.409 25 E HA -0.125 4.225 4.350 0.000 0.000 0.198 25 E C 1.014 177.647 176.600 0.055 0.000 1.024 25 E CA 0.597 57.055 56.400 0.097 0.000 0.861 25 E CB 0.006 29.826 29.700 0.199 0.000 0.788 25 E HN 0.558 nan 8.360 nan 0.000 0.521 26 Q N 0.631 120.412 119.800 -0.032 0.000 2.526 26 Q HA 0.162 4.502 4.340 0.000 0.000 0.353 26 Q C -0.673 175.272 176.000 -0.092 0.000 0.977 26 Q CA 0.216 55.993 55.803 -0.042 0.000 1.027 26 Q CB 0.938 29.655 28.738 -0.036 0.000 1.272 26 Q HN -0.022 nan 8.270 nan 0.000 0.420 27 T N -0.246 114.263 114.554 -0.075 0.000 2.856 27 T HA 0.137 4.487 4.350 0.000 0.000 0.283 27 T C 1.224 175.903 174.700 -0.035 0.000 1.008 27 T CA -0.566 61.483 62.100 -0.085 0.000 0.997 27 T CB 2.220 71.021 68.868 -0.111 0.000 0.992 27 T HN 0.290 nan 8.240 nan 0.000 0.454 28 E N 2.226 122.406 120.200 -0.034 0.000 2.086 28 E HA -0.237 4.113 4.350 0.000 0.000 0.200 28 E C 1.465 178.061 176.600 -0.007 0.000 1.012 28 E CA 1.662 58.052 56.400 -0.017 0.000 0.812 28 E CB 0.099 29.786 29.700 -0.021 0.000 0.743 28 E HN 0.512 nan 8.360 nan 0.000 0.453 29 K N -0.180 120.207 120.400 -0.021 0.000 2.057 29 K HA -0.135 4.185 4.320 0.000 0.000 0.207 29 K C 2.433 179.051 176.600 0.030 0.000 1.049 29 K CA 1.526 57.806 56.287 -0.013 0.000 0.931 29 K CB -0.192 32.279 32.500 -0.049 0.000 0.714 29 K HN 0.291 nan 8.250 nan 0.000 0.440 30 C N 0.673 119.998 119.300 0.043 0.000 2.476 30 C HA -0.028 4.432 4.460 0.000 0.000 0.278 30 C C 2.747 177.866 174.990 0.214 0.000 1.274 30 C CA 0.051 59.165 59.018 0.159 0.000 1.713 30 C CB -0.586 27.235 27.740 0.134 0.000 2.039 30 C HN 0.212 nan 8.230 nan 0.000 0.484 31 V N 1.780 121.761 119.914 0.112 0.000 2.317 31 V HA -0.301 3.819 4.120 0.000 0.000 0.251 31 V C 2.435 178.561 176.094 0.053 0.000 1.065 31 V CA 2.038 64.380 62.300 0.070 0.000 1.049 31 V CB -0.689 31.152 31.823 0.031 0.000 0.651 31 V HN 0.615 nan 8.190 nan 0.000 0.450 32 K N 0.210 120.642 120.400 0.052 0.000 2.062 32 K HA -0.020 4.300 4.320 0.000 0.000 0.205 32 K C 2.347 178.979 176.600 0.054 0.000 1.051 32 K CA 1.350 57.659 56.287 0.037 0.000 0.941 32 K CB -0.402 32.113 32.500 0.024 0.000 0.719 32 K HN 0.465 nan 8.250 nan 0.000 0.440 33 A N 1.909 124.794 122.820 0.109 0.000 1.930 33 A HA -0.181 4.139 4.320 0.000 0.000 0.217 33 A C 2.121 179.775 177.584 0.116 0.000 1.175 33 A CA 1.613 53.743 52.037 0.154 0.000 0.627 33 A CB -0.387 18.770 19.000 0.262 0.000 0.815 33 A HN 0.172 nan 8.150 nan 0.000 0.443 34 R N 0.589 121.139 120.500 0.084 0.000 2.120 34 R HA -0.111 4.229 4.340 0.000 0.000 0.234 34 R C 1.859 178.079 176.300 -0.134 0.000 1.123 34 R CA 2.132 58.106 56.100 -0.210 0.000 0.975 34 R CB -0.667 29.500 30.300 -0.221 0.000 0.866 34 R HN 0.660 nan 8.270 nan 0.000 0.446 35 E N 0.118 120.288 120.200 -0.050 0.000 2.072 35 E HA -0.150 4.200 4.350 0.000 0.000 0.191 35 E C 1.789 178.367 176.600 -0.036 0.000 0.985 35 E CA 1.037 57.413 56.400 -0.040 0.000 0.801 35 E CB 0.036 29.727 29.700 -0.016 0.000 0.750 35 E HN 0.377 nan 8.360 nan 0.000 0.452 36 R N 0.049 120.538 120.500 -0.019 0.000 2.189 36 R HA -0.087 4.253 4.340 0.000 0.000 0.218 36 R C 2.388 178.671 176.300 -0.028 0.000 1.074 36 R CA 0.533 56.624 56.100 -0.015 0.000 0.991 36 R CB -0.198 30.103 30.300 0.002 0.000 0.883 36 R HN 0.215 nan 8.270 nan 0.000 0.457 37 L N 1.606 122.801 121.223 -0.047 0.000 2.023 37 L HA -0.086 4.254 4.340 0.000 0.000 0.205 37 L C 1.822 178.646 176.870 -0.076 0.000 1.073 37 L CA 1.788 56.587 54.840 -0.067 0.000 0.745 37 L CB -0.341 41.645 42.059 -0.121 0.000 0.900 37 L HN 0.047 nan 8.230 nan 0.000 0.435 38 E N -0.363 119.782 120.200 -0.091 0.000 2.118 38 E HA -0.240 4.110 4.350 0.000 0.000 0.195 38 E C 2.236 178.805 176.600 -0.051 0.000 0.992 38 E CA 1.546 57.901 56.400 -0.076 0.000 0.804 38 E CB -0.278 29.375 29.700 -0.078 0.000 0.741 38 E HN 0.526 nan 8.360 nan 0.000 0.458 39 L N 0.333 121.530 121.223 -0.043 0.000 2.056 39 L HA -0.177 4.163 4.340 0.000 0.000 0.207 39 L C 2.853 179.704 176.870 -0.030 0.000 1.078 39 L CA 0.732 55.553 54.840 -0.032 0.000 0.749 39 L CB -0.596 41.447 42.059 -0.025 0.000 0.901 39 L HN 0.348 nan 8.230 nan 0.000 0.433 40 c N 0.547 119.127 118.600 -0.033 0.000 2.432 40 c HA -0.230 4.340 4.570 0.000 0.000 0.277 40 c C 2.537 176.607 174.090 -0.034 0.000 1.249 40 c CA 1.524 57.833 56.329 -0.033 0.000 1.725 40 c CB -0.597 41.891 42.510 -0.037 0.000 2.028 40 c HN 0.641 nan 8.230 nan 0.000 0.477 41 D N 0.354 120.730 120.400 -0.040 0.000 2.106 41 D HA -0.127 4.513 4.640 0.000 0.000 0.191 41 D C 2.242 178.524 176.300 -0.029 0.000 0.997 41 D CA 2.326 56.304 54.000 -0.037 0.000 0.834 41 D CB -0.255 40.518 40.800 -0.045 0.000 0.956 41 D HN 0.577 nan 8.370 nan 0.000 0.448 42 A N 0.797 123.600 122.820 -0.029 0.000 1.859 42 A HA -0.320 4.000 4.320 0.000 0.000 0.218 42 A C 2.247 179.820 177.584 -0.018 0.000 1.209 42 A CA 3.074 55.097 52.037 -0.023 0.000 0.639 42 A CB -1.051 17.936 19.000 -0.023 0.000 0.835 42 A HN 0.533 nan 8.150 nan 0.000 0.450 43 R N -0.880 119.609 120.500 -0.018 0.000 2.148 43 R HA 0.028 4.368 4.340 0.000 0.000 0.223 43 R C 1.623 177.915 176.300 -0.013 0.000 1.088 43 R CA 1.462 57.554 56.100 -0.014 0.000 0.985 43 R CB -0.788 29.504 30.300 -0.013 0.000 0.880 43 R HN 0.261 nan 8.270 nan 0.000 0.451 44 V N 1.193 121.097 119.914 -0.017 0.000 2.453 44 V HA -0.165 3.955 4.120 0.000 0.000 0.247 44 V C 2.135 178.222 176.094 -0.011 0.000 1.048 44 V CA 2.013 64.302 62.300 -0.017 0.000 1.049 44 V CB -0.197 31.612 31.823 -0.025 0.000 0.672 44 V HN 0.394 nan 8.190 nan 0.000 0.457 45 S N 0.863 116.555 115.700 -0.013 0.000 2.402 45 S HA -0.120 4.350 4.470 0.000 0.000 0.229 45 S C 1.873 176.470 174.600 -0.005 0.000 1.021 45 S CA 1.397 59.591 58.200 -0.010 0.000 0.974 45 S CB -0.270 62.922 63.200 -0.013 0.000 0.800 45 S HN 0.762 nan 8.310 nan 0.000 0.484 46 S N 1.204 116.901 115.700 -0.005 0.000 2.743 46 S HA 0.276 4.746 4.470 0.000 0.000 0.230 46 S C 0.280 174.882 174.600 0.003 0.000 0.950 46 S CA -0.519 57.680 58.200 -0.002 0.000 0.976 46 S CB -0.022 63.175 63.200 -0.005 0.000 0.779 46 S HN 0.250 nan 8.310 nan 0.000 0.487 47 R N -0.237 120.267 120.500 0.008 0.000 2.744 47 R HA 0.511 4.851 4.340 0.000 0.000 0.279 47 R C -0.281 176.038 176.300 0.031 0.000 0.977 47 R CA -0.443 55.669 56.100 0.020 0.000 0.906 47 R CB 1.769 32.081 30.300 0.020 0.000 1.197 47 R HN 0.168 nan 8.270 nan 0.000 0.463 48 S N 0.055 115.784 115.700 0.047 0.000 2.540 48 S HA 0.035 4.505 4.470 0.000 0.000 0.218 48 S C 0.299 174.982 174.600 0.140 0.000 0.977 48 S CA 0.121 58.355 58.200 0.058 0.000 0.918 48 S CB 0.017 63.230 63.200 0.021 0.000 0.806 48 S HN 0.569 nan 8.310 nan 0.000 0.496 49 H N 0.963 120.028 119.070 -0.008 0.000 2.904 49 H HA 0.321 4.877 4.556 0.000 0.000 0.242 49 H C -0.326 174.996 175.328 -0.009 0.000 1.193 49 H CA -0.391 55.653 56.048 -0.008 0.000 0.946 49 H CB 0.215 29.973 29.762 -0.007 0.000 2.135 49 H HN 0.110 nan 8.280 nan 0.000 0.652 50 T N 0.273 114.832 114.554 0.008 0.000 2.744 50 T HA 0.090 4.440 4.350 0.000 0.000 0.291 50 T C 1.046 175.707 174.700 -0.066 0.000 0.957 50 T CA -0.338 61.736 62.100 -0.044 0.000 1.002 50 T CB 0.677 69.535 68.868 -0.017 0.000 0.919 50 T HN 0.311 nan 8.240 nan 0.000 0.468 51 E N 2.795 122.939 120.200 -0.094 0.000 2.472 51 E HA -0.042 4.308 4.350 0.000 0.000 0.200 51 E C 0.707 177.273 176.600 -0.055 0.000 1.046 51 E CA 0.219 56.571 56.400 -0.079 0.000 0.871 51 E CB 0.259 29.908 29.700 -0.086 0.000 0.806 51 E HN 0.753 nan 8.360 nan 0.000 0.533 52 E N 1.188 121.359 120.200 -0.049 0.000 2.415 52 E HA -0.024 4.326 4.350 0.000 0.000 0.262 52 E C -0.381 176.192 176.600 -0.045 0.000 1.038 52 E CA 0.333 56.706 56.400 -0.044 0.000 0.921 52 E CB 0.519 30.196 29.700 -0.037 0.000 0.950 52 E HN -0.036 nan 8.360 nan 0.000 0.438 53 Q N 2.129 121.897 119.800 -0.053 0.000 2.456 53 Q HA 0.358 4.698 4.340 0.000 0.000 0.284 53 Q C -0.847 175.106 176.000 -0.079 0.000 1.061 53 Q CA -0.963 54.802 55.803 -0.064 0.000 0.799 53 Q CB 1.930 30.623 28.738 -0.074 0.000 1.445 53 Q HN 0.600 nan 8.270 nan 0.000 0.411 54 c N 0.874 119.421 118.600 -0.087 0.000 2.589 54 c HA 0.106 4.676 4.570 0.000 0.000 0.307 54 c C 1.866 175.865 174.090 -0.152 0.000 1.328 54 c CA -0.068 56.205 56.329 -0.094 0.000 1.742 54 c CB -1.256 41.214 42.510 -0.067 0.000 2.037 54 c HN 0.865 nan 8.230 nan 0.000 0.592 55 T N 1.393 115.804 114.554 -0.238 0.000 2.635 55 T HA -0.284 4.066 4.350 0.000 0.000 0.267 55 T C 1.791 176.158 174.700 -0.555 0.000 1.040 55 T CA 2.174 63.974 62.100 -0.500 0.000 1.156 55 T CB -0.202 68.329 68.868 -0.563 0.000 0.863 55 T HN 0.779 nan 8.240 nan 0.000 0.430 56 E N 0.847 120.864 120.200 -0.304 0.000 2.070 56 E HA -0.265 4.085 4.350 0.000 0.000 0.197 56 E C 2.048 178.637 176.600 -0.017 0.000 1.004 56 E CA 1.633 57.959 56.400 -0.122 0.000 0.805 56 E CB -0.061 29.605 29.700 -0.057 0.000 0.744 56 E HN 0.472 nan 8.360 nan 0.000 0.451 57 E N 0.391 120.573 120.200 -0.030 0.000 2.106 57 E HA -0.150 4.200 4.350 0.000 0.000 0.192 57 E C 1.891 178.549 176.600 0.097 0.000 0.984 57 E CA 0.888 57.305 56.400 0.028 0.000 0.806 57 E CB -0.269 29.428 29.700 -0.005 0.000 0.750 57 E HN 0.275 nan 8.360 nan 0.000 0.458 58 L N -0.124 121.133 121.223 0.057 0.000 2.056 58 L HA -0.097 4.243 4.340 0.000 0.000 0.207 58 L C 1.735 178.835 176.870 0.383 0.000 1.078 58 L CA 1.670 56.616 54.840 0.177 0.000 0.749 58 L CB -0.459 41.651 42.059 0.085 0.000 0.901 58 L HN 0.025 nan 8.230 nan 0.000 0.433 59 F N 0.584 120.606 119.950 0.119 0.000 2.134 59 F HA -0.167 4.360 4.527 0.000 0.000 0.299 59 F C 2.431 178.309 175.800 0.131 0.000 1.097 59 F CA 1.218 59.287 58.000 0.114 0.000 1.264 59 F CB -1.303 37.746 39.000 0.081 0.000 1.001 59 F HN 0.232 nan 8.300 nan 0.000 0.479 60 D N -0.473 120.111 120.400 0.306 0.000 2.149 60 D HA -0.223 4.417 4.640 0.000 0.000 0.198 60 D C 2.168 178.599 176.300 0.219 0.000 0.990 60 D CA 1.026 55.141 54.000 0.192 0.000 0.839 60 D CB -0.709 40.166 40.800 0.124 0.000 0.948 60 D HN 0.259 nan 8.370 nan 0.000 0.460 61 F N 1.337 121.359 119.950 0.120 0.000 2.098 61 F HA -0.050 4.477 4.527 0.000 0.000 0.294 61 F C 2.179 178.042 175.800 0.105 0.000 1.107 61 F CA 0.940 58.994 58.000 0.091 0.000 1.234 61 F CB -0.477 38.565 39.000 0.070 0.000 1.002 61 F HN -0.158 nan 8.300 nan 0.000 0.472 62 L N -0.302 120.916 121.223 -0.009 0.000 2.079 62 L HA -0.272 4.068 4.340 0.000 0.000 0.210 62 L C 2.749 179.542 176.870 -0.128 0.000 1.081 62 L CA 1.640 56.398 54.840 -0.137 0.000 0.752 62 L CB -1.090 41.018 42.059 0.081 0.000 0.896 62 L HN 0.324 nan 8.230 nan 0.000 0.433 63 H N 0.356 119.375 119.070 -0.085 0.000 2.293 63 H HA -0.170 4.386 4.556 0.000 0.000 0.300 63 H C 2.129 177.408 175.328 -0.082 0.000 1.082 63 H CA 1.878 57.887 56.048 -0.065 0.000 1.308 63 H CB 0.190 29.939 29.762 -0.022 0.000 1.375 63 H HN 0.319 nan 8.280 nan 0.000 0.495 64 A N 1.549 124.422 122.820 0.088 0.000 1.865 64 A HA -0.201 4.119 4.320 0.000 0.000 0.217 64 A C 2.673 180.176 177.584 -0.135 0.000 1.191 64 A CA 1.829 53.856 52.037 -0.017 0.000 0.623 64 A CB -0.741 18.230 19.000 -0.048 0.000 0.826 64 A HN 0.482 nan 8.150 nan 0.000 0.444 65 R N -0.450 119.860 120.500 -0.316 0.000 2.070 65 R HA -0.183 4.157 4.340 0.000 0.000 0.232 65 R C 1.602 177.793 176.300 -0.182 0.000 1.138 65 R CA 2.026 57.928 56.100 -0.331 0.000 0.936 65 R CB -0.538 29.388 30.300 -0.623 0.000 0.839 65 R HN 0.434 nan 8.270 nan 0.000 0.429 66 D N -0.341 119.945 120.400 -0.189 0.000 2.182 66 D HA -0.208 4.432 4.640 0.000 0.000 0.201 66 D C 1.823 178.063 176.300 -0.100 0.000 0.986 66 D CA 1.110 55.027 54.000 -0.138 0.000 0.847 66 D CB -0.500 40.204 40.800 -0.160 0.000 0.942 66 D HN 0.413 nan 8.370 nan 0.000 0.467 67 H N 0.187 119.135 119.070 -0.203 0.000 2.423 67 H HA -0.063 4.493 4.556 0.000 0.000 0.297 67 H C 2.112 177.381 175.328 -0.098 0.000 1.075 67 H CA 1.036 56.991 56.048 -0.155 0.000 1.342 67 H CB -0.431 29.242 29.762 -0.149 0.000 1.395 67 H HN 0.203 nan 8.280 nan 0.000 0.530 68 c N 0.202 118.862 118.600 0.101 0.000 2.466 68 c HA -0.018 4.552 4.570 0.000 0.000 0.278 68 c C 2.894 177.013 174.090 0.049 0.000 1.288 68 c CA 0.850 57.200 56.329 0.034 0.000 1.722 68 c CB -1.120 41.366 42.510 -0.039 0.000 2.017 68 c HN 0.382 nan 8.230 nan 0.000 0.488 69 V N 2.097 122.016 119.914 0.009 0.000 2.407 69 V HA -0.150 3.970 4.120 0.000 0.000 0.248 69 V C 2.975 179.058 176.094 -0.018 0.000 1.055 69 V CA 2.173 64.479 62.300 0.010 0.000 1.049 69 V CB -1.502 30.311 31.823 -0.017 0.000 0.662 69 V HN 0.682 nan 8.190 nan 0.000 0.455 70 A N -0.710 122.066 122.820 -0.073 0.000 1.940 70 A HA -0.289 4.031 4.320 0.000 0.000 0.219 70 A C 2.030 179.521 177.584 -0.156 0.000 1.176 70 A CA 2.202 54.123 52.037 -0.194 0.000 0.631 70 A CB -0.824 18.022 19.000 -0.255 0.000 0.814 70 A HN 0.652 nan 8.150 nan 0.000 0.446 71 H N -0.497 118.483 119.070 -0.150 0.000 2.421 71 H HA -0.012 4.545 4.556 0.000 0.000 0.298 71 H C 1.752 177.049 175.328 -0.053 0.000 1.087 71 H CA 1.942 57.936 56.048 -0.090 0.000 1.330 71 H CB 0.118 29.873 29.762 -0.012 0.000 1.388 71 H HN 0.569 nan 8.280 nan 0.000 0.526 72 K N -1.242 119.207 120.400 0.081 0.000 2.436 72 K HA 0.071 4.391 4.320 0.000 0.000 0.198 72 K C 1.562 178.198 176.600 0.059 0.000 1.174 72 K CA 0.063 56.388 56.287 0.063 0.000 0.951 72 K CB 0.359 32.908 32.500 0.081 0.000 1.040 72 K HN -0.031 nan 8.250 nan 0.000 0.536 73 L N 1.532 122.788 121.223 0.055 0.000 1.990 73 L HA -0.111 4.229 4.340 0.000 0.000 0.213 73 L C 1.688 178.721 176.870 0.273 0.000 1.072 73 L CA 1.870 56.788 54.840 0.131 0.000 0.755 73 L CB -0.626 41.511 42.059 0.130 0.000 0.889 73 L HN 0.165 nan 8.230 nan 0.000 0.432 74 F N -0.484 119.455 119.950 -0.018 0.000 2.408 74 F HA -0.206 4.321 4.527 0.000 0.000 0.300 74 F C 2.180 177.967 175.800 -0.021 0.000 1.090 74 F CA 0.274 58.260 58.000 -0.023 0.000 1.427 74 F CB -0.341 38.639 39.000 -0.034 0.000 1.070 74 F HN 0.351 nan 8.300 nan 0.000 0.549 75 N N 0.792 119.590 118.700 0.163 0.000 2.244 75 N HA -0.130 4.610 4.740 0.000 0.000 0.183 75 N C 1.061 176.603 175.510 0.053 0.000 1.016 75 N CA 1.099 54.197 53.050 0.081 0.000 0.866 75 N CB -0.199 38.318 38.487 0.050 0.000 0.980 75 N HN 0.345 nan 8.380 nan 0.000 0.430 76 K N 0.408 120.843 120.400 0.060 0.000 2.446 76 K HA 0.266 4.586 4.320 0.000 0.000 0.203 76 K C -0.105 176.505 176.600 0.017 0.000 1.027 76 K CA 0.024 56.330 56.287 0.033 0.000 1.166 76 K CB 0.511 33.031 32.500 0.032 0.000 0.869 76 K HN 0.054 nan 8.250 nan 0.000 0.504 77 L N 0.254 121.478 121.223 0.002 0.000 2.333 77 L HA 0.391 4.731 4.340 0.000 0.000 0.263 77 L C 0.016 176.839 176.870 -0.077 0.000 1.014 77 L CA -1.010 53.799 54.840 -0.052 0.000 0.820 77 L CB 2.051 44.043 42.059 -0.112 0.000 1.352 77 L HN -0.120 nan 8.230 nan 0.000 0.421 78 K N 0.000 120.349 120.400 -0.085 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 78 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543