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 3izs_1_t DATA FIRST_RESID 5 DATA SEQUENCE SALSYAALIL ADSEIEISSE KLLTLTNAAN VPDENIWADI FAKALDGQNL DATA SEQUENCE KDLLVNFS 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.806 174.600 0.344 0.000 1.055 5 S CA 0.000 58.336 58.200 0.227 0.000 1.107 5 S CB 0.000 63.255 63.200 0.092 0.000 0.593 6 A N 1.741 124.617 122.820 0.094 0.000 1.933 6 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 6 A C 1.889 179.444 177.584 -0.048 0.000 1.175 6 A CA 1.497 53.548 52.037 0.024 0.000 0.628 6 A CB -0.965 17.980 19.000 -0.092 0.000 0.814 6 A HN 0.873 nan 8.150 nan 0.000 0.444 7 L N 0.353 121.429 121.223 -0.245 0.000 2.046 7 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 7 L C 3.078 179.752 176.870 -0.326 0.000 1.077 7 L CA 1.652 56.170 54.840 -0.537 0.000 0.747 7 L CB -0.591 40.546 42.059 -1.537 0.000 0.896 7 L HN 0.620 nan 8.230 nan 0.000 0.432 8 S N -0.853 114.743 115.700 -0.174 0.000 2.368 8 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 8 S C 1.986 176.472 174.600 -0.191 0.000 1.029 8 S CA 0.928 59.035 58.200 -0.154 0.000 0.988 8 S CB -0.874 62.199 63.200 -0.211 0.000 0.838 8 S HN 0.361 nan 8.310 nan 0.000 0.462 9 Y N 2.448 122.697 120.300 -0.086 0.000 2.224 9 Y HA 0.074 4.624 4.550 -0.000 0.000 0.289 9 Y C 3.030 178.887 175.900 -0.073 0.000 1.146 9 Y CA 0.675 58.732 58.100 -0.073 0.000 1.182 9 Y CB -0.931 37.485 38.460 -0.073 0.000 0.983 9 Y HN 0.401 nan 8.280 nan 0.000 0.524 10 A N 0.190 123.042 122.820 0.054 0.000 1.902 10 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 10 A C 2.446 180.019 177.584 -0.018 0.000 1.181 10 A CA 1.846 53.879 52.037 -0.006 0.000 0.623 10 A CB -1.216 17.749 19.000 -0.058 0.000 0.818 10 A HN 0.416 nan 8.150 nan 0.000 0.443 11 A N -0.239 122.559 122.820 -0.037 0.000 1.877 11 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 11 A C 2.170 179.745 177.584 -0.014 0.000 1.186 11 A CA 1.474 53.499 52.037 -0.021 0.000 0.620 11 A CB -0.603 18.389 19.000 -0.014 0.000 0.822 11 A HN 0.470 nan 8.150 nan 0.000 0.443 12 L N -0.616 120.591 121.223 -0.028 0.000 2.046 12 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 12 L C 2.467 179.336 176.870 -0.001 0.000 1.077 12 L CA 1.165 55.991 54.840 -0.023 0.000 0.747 12 L CB -0.536 41.492 42.059 -0.051 0.000 0.896 12 L HN 0.370 nan 8.230 nan 0.000 0.432 13 I N -0.285 120.292 120.570 0.013 0.000 2.226 13 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 13 I C 2.427 178.549 176.117 0.008 0.000 1.100 13 I CA 1.290 62.599 61.300 0.015 0.000 1.374 13 I CB -0.228 37.784 38.000 0.021 0.000 1.057 13 I HN 0.213 nan 8.210 nan 0.000 0.413 14 L N 0.505 121.730 121.223 0.004 0.000 2.046 14 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 14 L C 2.856 179.729 176.870 0.006 0.000 1.077 14 L CA 1.415 56.258 54.840 0.004 0.000 0.747 14 L CB -0.769 41.292 42.059 0.003 0.000 0.896 14 L HN 0.245 nan 8.230 nan 0.000 0.432 15 A N -0.244 122.580 122.820 0.006 0.000 1.930 15 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 15 A C 1.909 179.497 177.584 0.007 0.000 1.175 15 A CA 1.837 53.879 52.037 0.007 0.000 0.627 15 A CB -0.462 18.542 19.000 0.007 0.000 0.815 15 A HN 0.346 nan 8.150 nan 0.000 0.443 16 D N 0.218 120.622 120.400 0.007 0.000 2.117 16 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 16 D C 2.453 178.757 176.300 0.007 0.000 0.987 16 D CA 1.833 55.837 54.000 0.008 0.000 0.829 16 D CB -0.388 40.417 40.800 0.008 0.000 0.961 16 D HN 0.587 nan 8.370 nan 0.000 0.460 17 S N -0.264 115.440 115.700 0.006 0.000 2.423 17 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 17 S C 0.720 175.323 174.600 0.006 0.000 1.014 17 S CA 0.931 59.134 58.200 0.005 0.000 0.965 17 S CB -0.030 63.173 63.200 0.004 0.000 0.785 17 S HN 0.371 nan 8.310 nan 0.000 0.495 18 E N -0.459 119.745 120.200 0.006 0.000 3.855 18 E HA -0.062 4.288 4.350 -0.000 0.000 0.341 18 E C -0.884 175.721 176.600 0.007 0.000 0.773 18 E CA 0.406 56.810 56.400 0.007 0.000 1.318 18 E CB -1.839 27.865 29.700 0.006 0.000 1.664 18 E HN 0.594 nan 8.360 nan 0.000 0.388 19 I N 1.354 121.928 120.570 0.007 0.000 2.562 19 I HA 0.235 4.405 4.170 -0.000 0.000 0.301 19 I C 0.847 176.970 176.117 0.010 0.000 1.003 19 I CA -0.726 60.578 61.300 0.008 0.000 1.127 19 I CB 1.392 39.396 38.000 0.006 0.000 1.304 19 I HN -0.005 nan 8.210 nan 0.000 0.446 20 E N 4.652 124.859 120.200 0.011 0.000 2.398 20 E HA 0.217 4.567 4.350 -0.000 0.000 0.263 20 E C -0.667 175.943 176.600 0.017 0.000 1.046 20 E CA -0.126 56.282 56.400 0.014 0.000 0.908 20 E CB 1.039 30.748 29.700 0.015 0.000 0.963 20 E HN 0.376 nan 8.360 nan 0.000 0.431 21 I N 3.294 123.877 120.570 0.021 0.000 2.269 21 I HA 0.029 4.199 4.170 -0.000 0.000 0.293 21 I C 0.155 176.292 176.117 0.034 0.000 1.106 21 I CA 0.067 61.383 61.300 0.026 0.000 1.248 21 I CB -0.196 37.822 38.000 0.031 0.000 1.444 21 I HN 0.405 nan 8.210 nan 0.000 0.497 22 S N 2.208 117.927 115.700 0.032 0.000 2.740 22 S HA 0.380 4.850 4.470 -0.000 0.000 0.300 22 S C 0.963 175.586 174.600 0.039 0.000 1.147 22 S CA -0.141 58.081 58.200 0.036 0.000 0.871 22 S CB 1.575 64.791 63.200 0.027 0.000 1.173 22 S HN 0.508 nan 8.310 nan 0.000 0.510 23 S N 0.431 116.156 115.700 0.042 0.000 2.368 23 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 23 S C 1.367 175.987 174.600 0.033 0.000 1.030 23 S CA 1.323 59.551 58.200 0.046 0.000 0.999 23 S CB -1.017 62.211 63.200 0.047 0.000 0.844 23 S HN 0.778 nan 8.310 nan 0.000 0.459 24 E N 1.642 121.857 120.200 0.025 0.000 2.031 24 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 24 E C 2.312 178.920 176.600 0.014 0.000 0.994 24 E CA 1.358 57.769 56.400 0.018 0.000 0.800 24 E CB -0.169 29.540 29.700 0.015 0.000 0.752 24 E HN 0.591 nan 8.360 nan 0.000 0.447 25 K N 0.582 120.990 120.400 0.013 0.000 2.057 25 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 25 K C 2.260 178.862 176.600 0.003 0.000 1.050 25 K CA 0.904 57.196 56.287 0.008 0.000 0.935 25 K CB -0.127 32.379 32.500 0.010 0.000 0.715 25 K HN 0.094 nan 8.250 nan 0.000 0.439 26 L N 0.945 122.171 121.223 0.005 0.000 2.046 26 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 26 L C 2.321 179.184 176.870 -0.011 0.000 1.077 26 L CA 1.024 55.858 54.840 -0.009 0.000 0.747 26 L CB -0.492 41.562 42.059 -0.008 0.000 0.896 26 L HN 0.171 nan 8.230 nan 0.000 0.432 27 L N -0.393 120.832 121.223 0.004 0.000 2.046 27 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 27 L C 2.893 179.762 176.870 -0.002 0.000 1.077 27 L CA 1.925 56.768 54.840 0.006 0.000 0.747 27 L CB -1.121 40.948 42.059 0.017 0.000 0.896 27 L HN 0.477 nan 8.230 nan 0.000 0.432 28 T N -1.796 112.757 114.554 -0.001 0.000 2.746 28 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 28 T C 1.870 176.564 174.700 -0.010 0.000 1.039 28 T CA 1.020 63.118 62.100 -0.004 0.000 1.142 28 T CB -0.604 68.263 68.868 -0.002 0.000 0.866 28 T HN 0.214 nan 8.240 nan 0.000 0.444 29 L N 1.776 122.991 121.223 -0.013 0.000 2.046 29 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 29 L C 3.374 180.227 176.870 -0.028 0.000 1.077 29 L CA 1.787 56.615 54.840 -0.019 0.000 0.747 29 L CB -1.346 40.702 42.059 -0.019 0.000 0.896 29 L HN 0.547 nan 8.230 nan 0.000 0.432 30 T N -2.891 111.644 114.554 -0.032 0.000 2.708 30 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 30 T C 1.749 176.430 174.700 -0.032 0.000 1.037 30 T CA 1.489 63.565 62.100 -0.041 0.000 1.146 30 T CB -0.450 68.393 68.868 -0.042 0.000 0.865 30 T HN 0.214 nan 8.240 nan 0.000 0.435 31 N N 2.376 121.063 118.700 -0.021 0.000 2.120 31 N HA 0.064 4.804 4.740 -0.000 0.000 0.188 31 N C 2.290 177.789 175.510 -0.020 0.000 1.024 31 N CA 1.535 54.575 53.050 -0.017 0.000 0.852 31 N CB -0.909 37.573 38.487 -0.009 0.000 1.003 31 N HN 0.643 nan 8.380 nan 0.000 0.424 32 A N 0.965 123.773 122.820 -0.020 0.000 1.933 32 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 32 A C 2.345 179.912 177.584 -0.028 0.000 1.175 32 A CA 1.875 53.900 52.037 -0.021 0.000 0.628 32 A CB -0.768 18.220 19.000 -0.019 0.000 0.814 32 A HN 0.318 nan 8.150 nan 0.000 0.444 33 A N -1.437 121.362 122.820 -0.036 0.000 1.972 33 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 33 A C 1.175 178.732 177.584 -0.044 0.000 1.169 33 A CA 1.752 53.761 52.037 -0.046 0.000 0.635 33 A CB -0.285 18.680 19.000 -0.057 0.000 0.810 33 A HN 0.613 nan 8.150 nan 0.000 0.446 34 N N -3.209 115.469 118.700 -0.037 0.000 3.018 34 N HA -0.122 4.618 4.740 -0.000 0.000 0.209 34 N C -0.435 175.054 175.510 -0.035 0.000 0.928 34 N CA 0.885 53.916 53.050 -0.032 0.000 1.032 34 N CB -1.663 36.804 38.487 -0.033 0.000 1.036 34 N HN 0.226 nan 8.380 nan 0.000 0.552 35 V N 2.794 122.682 119.914 -0.043 0.000 2.546 35 V HA 0.383 4.503 4.120 -0.000 0.000 0.284 35 V C -1.621 174.451 176.094 -0.035 0.000 1.050 35 V CA -1.013 61.258 62.300 -0.049 0.000 0.981 35 V CB 1.136 32.917 31.823 -0.070 0.000 0.990 35 V HN -0.002 nan 8.190 nan 0.000 0.474 36 P HA 0.192 nan 4.420 nan 0.000 0.271 36 P C -0.866 176.437 177.300 0.004 0.000 1.218 36 P CA -0.396 62.699 63.100 -0.008 0.000 0.780 36 P CB 0.513 32.212 31.700 -0.003 0.000 0.901 37 D N 1.792 122.206 120.400 0.022 0.000 2.304 37 D HA 0.206 4.846 4.640 -0.000 0.000 0.250 37 D C 0.002 176.350 176.300 0.081 0.000 1.107 37 D CA 0.273 54.300 54.000 0.045 0.000 0.885 37 D CB 0.604 41.429 40.800 0.042 0.000 1.192 37 D HN 0.372 nan 8.370 nan 0.000 0.436 38 E N 1.625 121.907 120.200 0.137 0.000 2.216 38 E HA 0.180 4.530 4.350 -0.000 0.000 0.260 38 E C 0.468 177.207 176.600 0.232 0.000 0.880 38 E CA -0.639 55.892 56.400 0.219 0.000 0.765 38 E CB 1.287 31.210 29.700 0.372 0.000 1.174 38 E HN 0.173 nan 8.360 nan 0.000 0.417 39 N N 2.384 121.177 118.700 0.155 0.000 2.120 39 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 39 N C 1.553 177.131 175.510 0.114 0.000 1.024 39 N CA 1.168 54.287 53.050 0.116 0.000 0.852 39 N CB 0.072 38.600 38.487 0.067 0.000 1.003 39 N HN 0.519 nan 8.380 nan 0.000 0.424 40 I N -0.571 120.040 120.570 0.067 0.000 2.179 40 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 40 I C 1.938 178.022 176.117 -0.055 0.000 1.088 40 I CA 1.099 62.351 61.300 -0.080 0.000 1.357 40 I CB -0.267 37.578 38.000 -0.257 0.000 1.051 40 I HN 0.157 nan 8.210 nan 0.000 0.409 41 W N 0.660 122.051 121.300 0.152 0.000 2.378 41 W HA -0.126 4.534 4.660 -0.000 0.000 0.313 41 W C 2.811 179.827 176.519 0.829 0.000 1.197 41 W CA 1.241 58.804 57.345 0.363 0.000 1.304 41 W CB -0.694 29.077 29.460 0.520 0.000 1.148 41 W HN 0.030 nan 8.180 nan 0.000 0.494 42 A N 0.341 123.630 122.820 0.780 0.000 1.978 42 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 42 A C 1.642 179.447 177.584 0.368 0.000 1.170 42 A CA 2.162 54.522 52.037 0.538 0.000 0.636 42 A CB -0.824 18.310 19.000 0.223 0.000 0.810 42 A HN 0.196 nan 8.150 nan 0.000 0.448 43 D N 0.093 120.625 120.400 0.221 0.000 2.117 43 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 43 D C 1.826 178.152 176.300 0.044 0.000 0.987 43 D CA 1.153 55.215 54.000 0.102 0.000 0.829 43 D CB -0.360 40.464 40.800 0.041 0.000 0.961 43 D HN 0.540 nan 8.370 nan 0.000 0.460 44 I N 0.093 120.634 120.570 -0.048 0.000 2.226 44 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 44 I C 2.054 178.079 176.117 -0.155 0.000 1.100 44 I CA 0.815 61.996 61.300 -0.198 0.000 1.374 44 I CB -0.247 37.495 38.000 -0.431 0.000 1.057 44 I HN -0.101 nan 8.210 nan 0.000 0.413 45 F N 0.918 120.900 119.950 0.053 0.000 2.102 45 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 45 F C 2.651 178.472 175.800 0.035 0.000 1.105 45 F CA 1.393 59.428 58.000 0.059 0.000 1.239 45 F CB -0.972 38.079 39.000 0.086 0.000 0.991 45 F HN -0.008 nan 8.300 nan 0.000 0.474 46 A N 0.158 123.109 122.820 0.217 0.000 1.902 46 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 46 A C 2.205 179.830 177.584 0.069 0.000 1.181 46 A CA 1.713 53.823 52.037 0.121 0.000 0.623 46 A CB -0.640 18.418 19.000 0.097 0.000 0.818 46 A HN 0.348 nan 8.150 nan 0.000 0.443 47 K N -0.284 120.141 120.400 0.042 0.000 2.057 47 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 47 K C 2.319 178.921 176.600 0.003 0.000 1.049 47 K CA 1.130 57.423 56.287 0.009 0.000 0.931 47 K CB -0.335 32.153 32.500 -0.020 0.000 0.714 47 K HN 0.440 nan 8.250 nan 0.000 0.440 48 A N 1.476 124.295 122.820 -0.001 0.000 1.902 48 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 48 A C 2.106 179.708 177.584 0.030 0.000 1.181 48 A CA 1.249 53.287 52.037 0.002 0.000 0.623 48 A CB -0.630 18.362 19.000 -0.013 0.000 0.818 48 A HN 0.160 nan 8.150 nan 0.000 0.443 49 L N -0.135 121.121 121.223 0.055 0.000 2.201 49 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 49 L C 0.043 176.936 176.870 0.038 0.000 1.105 49 L CA -0.004 54.869 54.840 0.054 0.000 0.775 49 L CB -0.777 41.325 42.059 0.072 0.000 0.913 49 L HN 0.238 nan 8.230 nan 0.000 0.440 50 D N 0.890 121.309 120.400 0.032 0.000 2.506 50 D HA 0.108 4.748 4.640 -0.000 0.000 0.234 50 D C 1.270 177.581 176.300 0.018 0.000 1.143 50 D CA 1.365 55.378 54.000 0.023 0.000 0.871 50 D CB 0.584 41.394 40.800 0.017 0.000 1.190 50 D HN 0.290 nan 8.370 nan 0.000 0.459 51 G N 1.824 110.634 108.800 0.016 0.000 2.168 51 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.257 51 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.257 51 G C 0.130 175.040 174.900 0.017 0.000 0.997 51 G CA 0.279 45.387 45.100 0.014 0.000 0.708 51 G HN 0.553 nan 8.290 nan 0.000 0.520 52 Q N -0.265 119.548 119.800 0.021 0.000 2.274 52 Q HA 0.383 4.723 4.340 -0.000 0.000 0.260 52 Q C -0.386 175.628 176.000 0.025 0.000 0.974 52 Q CA -0.982 54.837 55.803 0.025 0.000 0.876 52 Q CB 0.855 29.612 28.738 0.032 0.000 1.297 52 Q HN 0.182 nan 8.270 nan 0.000 0.446 53 N N 2.934 121.649 118.700 0.025 0.000 2.406 53 N HA 0.025 4.765 4.740 -0.000 0.000 0.269 53 N C 0.614 176.144 175.510 0.035 0.000 1.210 53 N CA 0.288 53.354 53.050 0.027 0.000 0.966 53 N CB 0.505 39.007 38.487 0.024 0.000 1.293 53 N HN 0.563 nan 8.380 nan 0.000 0.491 54 L N 1.882 123.124 121.223 0.032 0.000 2.083 54 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 54 L C 2.063 178.959 176.870 0.044 0.000 1.083 54 L CA 1.209 56.070 54.840 0.035 0.000 0.752 54 L CB -0.145 41.929 42.059 0.025 0.000 0.899 54 L HN 0.430 nan 8.230 nan 0.000 0.433 55 K N -0.013 120.410 120.400 0.038 0.000 2.009 55 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 55 K C 1.757 178.390 176.600 0.055 0.000 1.049 55 K CA 1.711 58.022 56.287 0.041 0.000 0.929 55 K CB -0.219 32.298 32.500 0.029 0.000 0.714 55 K HN 0.242 nan 8.250 nan 0.000 0.440 56 D N 0.950 121.378 120.400 0.047 0.000 2.117 56 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 56 D C 1.994 178.337 176.300 0.071 0.000 0.982 56 D CA 0.924 54.950 54.000 0.043 0.000 0.828 56 D CB -0.186 40.629 40.800 0.025 0.000 0.967 56 D HN 0.108 nan 8.370 nan 0.000 0.464 57 L N 0.321 121.605 121.223 0.101 0.000 2.046 57 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 57 L C 2.485 179.583 176.870 0.380 0.000 1.077 57 L CA 0.631 55.580 54.840 0.181 0.000 0.747 57 L CB -0.444 41.708 42.059 0.155 0.000 0.896 57 L HN 0.032 nan 8.230 nan 0.000 0.432 58 L N -0.736 120.654 121.223 0.278 0.000 2.263 58 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 58 L C 1.988 179.165 176.870 0.511 0.000 1.111 58 L CA 0.748 55.744 54.840 0.259 0.000 0.773 58 L CB -0.429 41.693 42.059 0.106 0.000 0.906 58 L HN 0.157 nan 8.230 nan 0.000 0.439 59 V N -2.047 118.145 119.914 0.465 0.000 3.661 59 V HA 0.148 4.268 4.120 -0.000 0.000 0.271 59 V C 0.454 176.541 176.094 -0.010 0.000 1.315 59 V CA 0.247 62.723 62.300 0.293 0.000 1.072 59 V CB -0.210 31.668 31.823 0.091 0.000 0.830 59 V HN 0.348 nan 8.190 nan 0.000 0.443 60 N N -0.640 117.535 118.700 -0.875 0.000 2.890 60 N HA 0.671 5.411 4.740 -0.000 0.000 0.317 60 N C -0.658 173.939 175.510 -1.522 0.000 1.355 60 N CA -0.530 51.986 53.050 -0.889 0.000 0.803 60 N CB 1.758 39.728 38.487 -0.861 0.000 1.465 60 N HN 0.007 nan 8.380 nan 0.000 0.591 61 F N -1.164 118.786 119.950 0.000 0.000 1.737 61 F HA -0.014 4.513 4.527 -0.000 0.000 0.221 61 F C -0.055 175.746 175.800 0.001 0.000 0.933 61 F CA 0.309 58.309 58.000 0.000 0.000 2.378 61 F CB -1.358 37.641 39.000 -0.001 0.000 3.341 61 F HN 0.645 nan 8.300 nan 0.000 0.294 62 S N 0.000 115.684 115.700 -0.027 0.000 2.498 62 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 62 S CA 0.000 58.208 58.200 0.013 0.000 1.107 62 S CB 0.000 63.231 63.200 0.052 0.000 0.593 62 S HN 0.000 nan 8.310 nan 0.000 0.517