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 3n7p_1_F DATA FIRST_RESID 27 DATA SEQUENCE CQEANYGALL RELcLTQFQV DMEAVGETLW cDWGRTIRSY RELADcTWHM DATA SEQUENCE AEKLGCFWPN AEVDRFFLAV HGRYFRScP 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 27 C HA 0.000 nan 4.460 nan 0.000 0.325 27 C C 0.000 174.930 174.990 -0.100 0.000 1.270 27 C CA 0.000 58.919 59.018 -0.164 0.000 1.963 27 C CB 0.000 27.580 27.740 -0.267 0.000 2.134 28 Q N 2.635 122.398 119.800 -0.063 0.000 2.454 28 Q HA 0.625 4.965 4.340 -0.000 0.000 0.255 28 Q C 0.600 176.617 176.000 0.029 0.000 1.034 28 Q CA 0.812 56.606 55.803 -0.016 0.000 0.736 28 Q CB 1.064 29.799 28.738 -0.003 0.000 1.210 28 Q HN 1.851 nan 8.270 nan 0.000 0.500 29 E N 0.945 121.162 120.200 0.028 0.000 2.130 29 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 29 E C 2.225 178.891 176.600 0.110 0.000 0.998 29 E CA 2.436 58.888 56.400 0.086 0.000 0.806 29 E CB -0.658 29.075 29.700 0.054 0.000 0.738 29 E HN 1.411 nan 8.360 nan 0.000 0.459 30 A N 1.275 124.132 122.820 0.061 0.000 1.858 30 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 30 A C 2.207 179.816 177.584 0.041 0.000 1.190 30 A CA 1.866 53.929 52.037 0.044 0.000 0.617 30 A CB -0.391 18.625 19.000 0.027 0.000 0.827 30 A HN 0.494 nan 8.150 nan 0.000 0.443 31 N N -1.416 117.312 118.700 0.047 0.000 2.120 31 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 31 N C 1.559 177.102 175.510 0.054 0.000 1.024 31 N CA 1.649 54.723 53.050 0.039 0.000 0.852 31 N CB -0.668 37.842 38.487 0.037 0.000 1.003 31 N HN 0.636 nan 8.380 nan 0.000 0.424 32 Y N 1.380 121.659 120.300 -0.035 0.000 2.145 32 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 32 Y C 2.324 178.189 175.900 -0.058 0.000 1.145 32 Y CA 1.818 59.891 58.100 -0.046 0.000 1.148 32 Y CB -0.793 37.641 38.460 -0.043 0.000 0.981 32 Y HN 0.030 nan 8.280 nan 0.000 0.507 33 G N -0.132 108.608 108.800 -0.100 0.000 2.459 33 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 33 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 33 G C 1.867 176.673 174.900 -0.156 0.000 1.183 33 G CA 1.398 46.410 45.100 -0.148 0.000 0.776 33 G HN 0.626 nan 8.290 nan 0.000 0.552 34 A N 0.477 123.245 122.820 -0.085 0.000 1.865 34 A HA 0.210 4.530 4.320 -0.000 0.000 0.217 34 A C 2.859 180.385 177.584 -0.098 0.000 1.191 34 A CA 2.917 54.917 52.037 -0.062 0.000 0.623 34 A CB -1.070 17.913 19.000 -0.029 0.000 0.826 34 A HN 1.181 nan 8.150 nan 0.000 0.444 35 L N -0.921 120.228 121.223 -0.125 0.000 2.265 35 L HA 0.110 4.450 4.340 -0.000 0.000 0.215 35 L C 2.561 179.302 176.870 -0.216 0.000 1.117 35 L CA 2.204 56.966 54.840 -0.131 0.000 0.782 35 L CB -1.630 40.379 42.059 -0.083 0.000 0.914 35 L HN 0.526 nan 8.230 nan 0.000 0.441 36 L N -0.245 120.751 121.223 -0.379 0.000 2.044 36 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 36 L C 3.467 180.129 176.870 -0.347 0.000 1.075 36 L CA 1.523 56.016 54.840 -0.579 0.000 0.747 36 L CB -0.720 40.688 42.059 -1.084 0.000 0.903 36 L HN 0.549 nan 8.230 nan 0.000 0.435 37 R N 0.369 120.793 120.500 -0.126 0.000 2.120 37 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 37 R C 1.875 178.189 176.300 0.023 0.000 1.123 37 R CA 1.812 57.958 56.100 0.076 0.000 0.975 37 R CB -1.161 29.190 30.300 0.084 0.000 0.866 37 R HN 0.521 nan 8.270 nan 0.000 0.446 38 E N -0.424 119.759 120.200 -0.029 0.000 2.060 38 E HA 0.031 4.381 4.350 -0.000 0.000 0.189 38 E C 1.809 178.395 176.600 -0.023 0.000 0.974 38 E CA 1.106 57.494 56.400 -0.020 0.000 0.808 38 E CB 0.112 29.795 29.700 -0.027 0.000 0.768 38 E HN 0.375 nan 8.360 nan 0.000 0.453 39 L N -0.404 120.789 121.223 -0.050 0.000 2.221 39 L HA -0.013 4.327 4.340 -0.000 0.000 0.202 39 L C 2.112 178.961 176.870 -0.034 0.000 1.074 39 L CA 0.931 55.747 54.840 -0.040 0.000 0.795 39 L CB -0.151 41.878 42.059 -0.049 0.000 0.960 39 L HN 0.230 nan 8.230 nan 0.000 0.458 40 c N -1.335 117.223 118.600 -0.070 0.000 2.564 40 c HA 0.056 4.626 4.570 -0.000 0.000 0.281 40 c C 2.586 176.698 174.090 0.038 0.000 1.314 40 c CA -0.173 56.129 56.329 -0.044 0.000 1.706 40 c CB -0.631 41.784 42.510 -0.159 0.000 2.109 40 c HN 0.449 nan 8.230 nan 0.000 0.502 41 L N 1.539 122.831 121.223 0.115 0.000 2.042 41 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 41 L C 2.518 179.424 176.870 0.061 0.000 1.076 41 L CA 2.242 57.174 54.840 0.153 0.000 0.749 41 L CB -1.176 41.019 42.059 0.226 0.000 0.893 41 L HN 0.356 nan 8.230 nan 0.000 0.432 42 T N -0.931 113.651 114.554 0.046 0.000 2.624 42 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 42 T C 1.844 176.557 174.700 0.022 0.000 1.041 42 T CA 1.718 63.838 62.100 0.032 0.000 1.159 42 T CB -0.306 68.576 68.868 0.023 0.000 0.863 42 T HN 0.362 nan 8.240 nan 0.000 0.434 43 Q N -0.143 119.665 119.800 0.013 0.000 2.119 43 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 43 Q C 2.406 178.399 176.000 -0.013 0.000 0.972 43 Q CA 1.858 57.664 55.803 0.005 0.000 0.847 43 Q CB -0.699 28.043 28.738 0.006 0.000 0.903 43 Q HN 0.750 nan 8.270 nan 0.000 0.433 44 F N 0.809 120.739 119.950 -0.033 0.000 2.113 44 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 44 F C 2.340 178.052 175.800 -0.147 0.000 1.103 44 F CA 1.678 59.613 58.000 -0.108 0.000 1.248 44 F CB -0.974 37.937 39.000 -0.148 0.000 0.999 44 F HN 0.246 nan 8.300 nan 0.000 0.475 45 Q N -0.117 119.647 119.800 -0.061 0.000 2.112 45 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 45 Q C 2.440 178.475 176.000 0.058 0.000 0.987 45 Q CA 1.790 57.617 55.803 0.039 0.000 0.858 45 Q CB -0.637 28.164 28.738 0.105 0.000 0.905 45 Q HN 0.572 nan 8.270 nan 0.000 0.420 46 V N 1.390 121.326 119.914 0.038 0.000 2.307 46 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 46 V C 2.291 178.412 176.094 0.045 0.000 1.045 46 V CA 2.307 64.637 62.300 0.049 0.000 1.024 46 V CB -1.419 30.425 31.823 0.035 0.000 0.651 46 V HN 0.594 nan 8.190 nan 0.000 0.449 47 D N -0.847 119.559 120.400 0.010 0.000 2.123 47 D HA -0.232 4.408 4.640 -0.000 0.000 0.196 47 D C 1.976 178.288 176.300 0.019 0.000 0.992 47 D CA 1.878 55.880 54.000 0.004 0.000 0.833 47 D CB -0.279 40.505 40.800 -0.027 0.000 0.954 47 D HN 0.297 nan 8.370 nan 0.000 0.455 48 M N -0.327 119.254 119.600 -0.031 0.000 2.419 48 M HA 0.079 4.559 4.480 -0.000 0.000 0.264 48 M C 1.766 178.294 176.300 0.379 0.000 1.082 48 M CA 0.901 56.203 55.300 0.003 0.000 1.119 48 M CB -0.130 32.166 32.600 -0.507 0.000 1.398 48 M HN 0.173 nan 8.290 nan 0.000 0.453 49 E N 0.348 120.717 120.200 0.282 0.000 2.371 49 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 49 E C 1.827 178.541 176.600 0.190 0.000 1.012 49 E CA 0.723 57.295 56.400 0.287 0.000 0.860 49 E CB -0.010 29.815 29.700 0.208 0.000 0.811 49 E HN 0.403 nan 8.360 nan 0.000 0.502 50 A N 0.136 123.048 122.820 0.153 0.000 1.984 50 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 50 A C 2.424 180.079 177.584 0.119 0.000 1.173 50 A CA 1.100 53.201 52.037 0.106 0.000 0.673 50 A CB -0.744 18.301 19.000 0.074 0.000 0.830 50 A HN 0.216 nan 8.150 nan 0.000 0.453 51 V N -0.775 119.245 119.914 0.177 0.000 2.358 51 V HA 0.335 4.455 4.120 -0.000 0.000 0.246 51 V C 1.555 177.754 176.094 0.174 0.000 1.047 51 V CA 1.790 64.205 62.300 0.192 0.000 1.035 51 V CB -1.511 30.470 31.823 0.264 0.000 0.658 51 V HN 1.669 nan 8.190 nan 0.000 0.452 52 G N -0.489 108.434 108.800 0.205 0.000 3.190 52 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 52 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 52 G C 0.039 174.681 174.900 -0.429 0.000 1.033 52 G CA 0.124 45.204 45.100 -0.033 0.000 0.797 52 G HN 0.524 nan 8.290 nan 0.000 0.567 53 E N 1.121 120.781 120.200 -0.900 0.000 2.113 53 E HA -0.342 4.008 4.350 -0.000 0.000 0.210 53 E C 2.867 178.964 176.600 -0.837 0.000 1.040 53 E CA 2.590 58.032 56.400 -1.596 0.000 0.847 53 E CB -0.234 28.849 29.700 -1.029 0.000 0.755 53 E HN 1.136 nan 8.360 nan 0.000 0.459 54 T N 0.217 114.519 114.554 -0.420 0.000 3.025 54 T HA 0.043 4.393 4.350 -0.000 0.000 0.270 54 T C 1.618 176.249 174.700 -0.115 0.000 1.126 54 T CA 1.735 63.709 62.100 -0.210 0.000 1.105 54 T CB -0.478 68.306 68.868 -0.139 0.000 0.884 54 T HN 0.127 nan 8.240 nan 0.000 0.522 55 L N -2.192 118.972 121.223 -0.100 0.000 2.906 55 L HA 0.499 4.839 4.340 -0.000 0.000 0.255 55 L C 2.065 179.048 176.870 0.188 0.000 1.166 55 L CA -0.313 54.550 54.840 0.038 0.000 0.977 55 L CB -1.199 40.890 42.059 0.049 0.000 1.313 55 L HN 0.585 nan 8.230 nan 0.000 0.549 56 W N -0.712 120.604 121.300 0.027 0.000 2.421 56 W HA -0.047 4.613 4.660 -0.000 0.000 0.270 56 W C 2.259 178.783 176.519 0.007 0.000 1.233 56 W CA 1.208 58.572 57.345 0.031 0.000 1.226 56 W CB -1.038 28.469 29.460 0.078 0.000 1.121 56 W HN 0.505 nan 8.180 nan 0.000 0.579 57 c N -0.921 117.807 118.600 0.214 0.000 2.539 57 c HA -0.002 4.568 4.570 -0.000 0.000 0.268 57 c C 0.872 175.003 174.090 0.069 0.000 1.395 57 c CA -0.266 56.132 56.329 0.115 0.000 1.757 57 c CB -1.087 41.476 42.510 0.088 0.000 1.851 57 c HN 0.030 nan 8.230 nan 0.000 0.545 58 D N 0.484 120.930 120.400 0.076 0.000 2.359 58 D HA 0.119 4.759 4.640 -0.000 0.000 0.250 58 D C 1.050 177.370 176.300 0.033 0.000 1.264 58 D CA -0.020 54.008 54.000 0.048 0.000 0.911 58 D CB 0.154 40.983 40.800 0.050 0.000 1.056 58 D HN 0.626 nan 8.370 nan 0.000 0.499 59 W N 2.930 124.235 121.300 0.007 0.000 2.374 59 W HA 0.021 4.681 4.660 -0.000 0.000 0.288 59 W C 2.011 178.526 176.519 -0.007 0.000 1.218 59 W CA 0.570 57.903 57.345 -0.020 0.000 1.245 59 W CB -1.141 28.298 29.460 -0.034 0.000 1.126 59 W HN 0.595 nan 8.180 nan 0.000 0.545 60 G N 0.043 108.847 108.800 0.006 0.000 2.471 60 G HA2 0.094 4.054 3.960 -0.000 0.000 0.219 60 G HA3 0.094 4.054 3.960 -0.000 0.000 0.219 60 G C 1.662 176.573 174.900 0.018 0.000 1.125 60 G CA 2.561 47.667 45.100 0.010 0.000 0.775 60 G HN 0.829 nan 8.290 nan 0.000 0.548 61 R N -0.710 119.807 120.500 0.028 0.000 2.156 61 R HA 0.424 4.764 4.340 -0.000 0.000 0.207 61 R C 2.549 178.874 176.300 0.043 0.000 1.040 61 R CA 1.780 57.904 56.100 0.042 0.000 1.013 61 R CB -1.526 28.810 30.300 0.060 0.000 0.931 61 R HN 0.389 nan 8.270 nan 0.000 0.465 62 T N -0.278 114.295 114.554 0.031 0.000 3.067 62 T HA 0.414 4.764 4.350 -0.000 0.000 0.257 62 T C 2.391 177.107 174.700 0.026 0.000 1.105 62 T CA 1.494 63.601 62.100 0.011 0.000 1.104 62 T CB -0.572 68.280 68.868 -0.026 0.000 0.925 62 T HN 0.568 nan 8.240 nan 0.000 0.498 63 I N 2.070 122.655 120.570 0.024 0.000 2.113 63 I HA 0.018 4.188 4.170 -0.000 0.000 0.242 63 I C 3.071 179.236 176.117 0.080 0.000 1.064 63 I CA 3.138 64.469 61.300 0.052 0.000 1.320 63 I CB -1.940 36.076 38.000 0.026 0.000 1.028 63 I HN 0.666 nan 8.210 nan 0.000 0.406 64 R N 0.562 121.090 120.500 0.046 0.000 2.091 64 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 64 R C 2.668 178.990 176.300 0.037 0.000 1.136 64 R CA 2.893 59.013 56.100 0.034 0.000 0.959 64 R CB -1.913 28.399 30.300 0.020 0.000 0.856 64 R HN 1.297 nan 8.270 nan 0.000 0.437 65 S N -0.868 114.855 115.700 0.038 0.000 2.387 65 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 65 S C 2.113 176.741 174.600 0.047 0.000 1.026 65 S CA 1.287 59.498 58.200 0.017 0.000 0.972 65 S CB -0.399 62.786 63.200 -0.024 0.000 0.814 65 S HN 0.659 nan 8.310 nan 0.000 0.477 66 Y N 2.114 122.394 120.300 -0.033 0.000 2.163 66 Y HA -0.081 4.468 4.550 -0.000 0.000 0.288 66 Y C 3.046 178.988 175.900 0.071 0.000 1.136 66 Y CA 2.314 60.427 58.100 0.023 0.000 1.147 66 Y CB -0.551 37.911 38.460 0.003 0.000 0.987 66 Y HN 0.331 nan 8.280 nan 0.000 0.509 67 R N 0.740 121.326 120.500 0.142 0.000 2.105 67 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 67 R C 1.984 178.269 176.300 -0.024 0.000 1.135 67 R CA 2.063 58.190 56.100 0.044 0.000 0.967 67 R CB -1.377 28.941 30.300 0.030 0.000 0.861 67 R HN 0.662 nan 8.270 nan 0.000 0.442 68 E N -0.139 120.055 120.200 -0.009 0.000 2.152 68 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 68 E C 2.107 178.707 176.600 0.000 0.000 0.983 68 E CA 0.958 57.349 56.400 -0.014 0.000 0.818 68 E CB -0.068 29.631 29.700 -0.002 0.000 0.758 68 E HN 0.376 nan 8.360 nan 0.000 0.467 69 L N 1.057 122.282 121.223 0.003 0.000 2.017 69 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 69 L C 2.216 179.181 176.870 0.158 0.000 1.073 69 L CA 2.020 56.887 54.840 0.045 0.000 0.745 69 L CB -0.546 41.512 42.059 -0.003 0.000 0.894 69 L HN 0.021 nan 8.230 nan 0.000 0.432 70 A N -0.474 122.448 122.820 0.170 0.000 1.933 70 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 70 A C 2.150 179.784 177.584 0.083 0.000 1.175 70 A CA 1.991 54.208 52.037 0.301 0.000 0.628 70 A CB -1.668 17.391 19.000 0.099 0.000 0.814 70 A HN 0.587 nan 8.150 nan 0.000 0.444 71 D N -1.281 119.068 120.400 -0.085 0.000 2.264 71 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 71 D C 2.008 178.222 176.300 -0.144 0.000 0.966 71 D CA 1.416 55.264 54.000 -0.252 0.000 0.864 71 D CB -0.985 39.660 40.800 -0.257 0.000 0.933 71 D HN 0.584 nan 8.370 nan 0.000 0.499 72 c N 0.137 118.751 118.600 0.022 0.000 2.476 72 c HA -0.046 4.524 4.570 -0.000 0.000 0.278 72 c C 2.953 177.113 174.090 0.117 0.000 1.274 72 c CA 2.151 58.538 56.329 0.095 0.000 1.713 72 c CB -0.875 41.669 42.510 0.057 0.000 2.039 72 c HN 0.516 nan 8.230 nan 0.000 0.484 73 T N 0.017 114.662 114.554 0.152 0.000 2.759 73 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 73 T C 1.605 176.528 174.700 0.371 0.000 1.042 73 T CA 1.723 63.998 62.100 0.292 0.000 1.140 73 T CB -0.483 68.715 68.868 0.550 0.000 0.864 73 T HN 0.809 nan 8.240 nan 0.000 0.455 74 W N 1.883 123.054 121.300 -0.216 0.000 2.354 74 W HA -0.185 4.474 4.660 -0.000 0.000 0.315 74 W C 2.194 178.586 176.519 -0.211 0.000 1.206 74 W CA 1.369 58.349 57.345 -0.608 0.000 1.290 74 W CB -0.632 28.300 29.460 -0.881 0.000 1.152 74 W HN 0.357 nan 8.180 nan 0.000 0.489 75 H N -0.072 119.118 119.070 0.200 0.000 2.353 75 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 75 H C 2.367 177.739 175.328 0.074 0.000 1.090 75 H CA 1.917 58.039 56.048 0.124 0.000 1.327 75 H CB -0.690 29.133 29.762 0.103 0.000 1.383 75 H HN 0.122 nan 8.280 nan 0.000 0.508 76 M N 0.100 119.847 119.600 0.244 0.000 2.108 76 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 76 M C 2.603 179.062 176.300 0.266 0.000 1.066 76 M CA 1.274 56.720 55.300 0.243 0.000 1.107 76 M CB -1.008 31.732 32.600 0.233 0.000 1.356 76 M HN 0.243 nan 8.290 nan 0.000 0.406 77 A N -0.224 122.739 122.820 0.237 0.000 1.902 77 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 77 A C 2.106 179.621 177.584 -0.115 0.000 1.181 77 A CA 1.545 53.550 52.037 -0.054 0.000 0.623 77 A CB -0.646 18.372 19.000 0.031 0.000 0.818 77 A HN 0.529 nan 8.150 nan 0.000 0.443 78 E N -0.126 120.022 120.200 -0.086 0.000 2.051 78 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 78 E C 2.073 178.649 176.600 -0.039 0.000 0.991 78 E CA 1.439 57.790 56.400 -0.082 0.000 0.799 78 E CB -0.190 29.497 29.700 -0.021 0.000 0.748 78 E HN 0.593 nan 8.360 nan 0.000 0.449 79 K N 0.156 120.562 120.400 0.010 0.000 2.103 79 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 79 K C 1.778 178.370 176.600 -0.013 0.000 1.048 79 K CA 0.890 57.183 56.287 0.009 0.000 0.930 79 K CB 0.009 32.531 32.500 0.036 0.000 0.716 79 K HN 0.007 nan 8.250 nan 0.000 0.444 80 L N -0.811 120.396 121.223 -0.027 0.000 2.607 80 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 80 L C 0.889 177.679 176.870 -0.133 0.000 1.123 80 L CA 0.634 55.440 54.840 -0.057 0.000 0.890 80 L CB 0.436 42.486 42.059 -0.014 0.000 1.103 80 L HN 0.370 nan 8.230 nan 0.000 0.468 81 G N -0.988 107.718 108.800 -0.156 0.000 2.176 81 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 81 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 81 G C 0.258 174.942 174.900 -0.359 0.000 1.024 81 G CA 0.183 45.156 45.100 -0.212 0.000 0.755 81 G HN 0.309 nan 8.290 nan 0.000 0.507 82 C N -0.196 118.874 119.300 -0.382 0.000 2.364 82 C HA 0.743 5.203 4.460 -0.000 0.000 0.356 82 C C 1.070 175.836 174.990 -0.374 0.000 1.201 82 C CA -0.956 57.760 59.018 -0.503 0.000 2.227 82 C CB 0.219 27.557 27.740 -0.670 0.000 2.387 82 C HN 0.346 nan 8.230 nan 0.000 0.546 83 F N 0.166 120.013 119.950 -0.173 0.000 2.378 83 F HA 0.328 4.855 4.527 -0.000 0.000 0.319 83 F C 0.138 175.898 175.800 -0.067 0.000 1.155 83 F CA -0.415 57.514 58.000 -0.117 0.000 1.157 83 F CB 0.689 39.633 39.000 -0.094 0.000 1.252 83 F HN 0.586 nan 8.300 nan 0.000 0.550 84 W N 4.229 125.507 121.300 -0.038 0.000 2.781 84 W HA 0.464 5.124 4.660 -0.000 0.000 0.333 84 W C -2.259 174.253 176.519 -0.012 0.000 1.047 84 W CA -1.605 55.689 57.345 -0.085 0.000 1.236 84 W CB 0.769 30.061 29.460 -0.281 0.000 1.394 84 W HN 0.263 nan 8.180 nan 0.000 0.466 85 P HA 0.510 nan 4.420 nan 0.000 0.289 85 P C -1.432 175.688 177.300 -0.301 0.000 1.299 85 P CA -0.307 62.263 63.100 -0.884 0.000 0.766 85 P CB 1.153 32.236 31.700 -1.027 0.000 1.226 86 N N -3.635 114.943 118.700 -0.204 0.000 3.039 86 N HA 0.489 5.229 4.740 -0.000 0.000 0.257 86 N C 0.479 175.988 175.510 -0.002 0.000 1.497 86 N CA -0.517 52.501 53.050 -0.054 0.000 0.861 86 N CB 0.112 38.582 38.487 -0.029 0.000 1.479 86 N HN 0.215 nan 8.380 nan 0.000 0.547 87 A N -0.614 122.224 122.820 0.030 0.000 1.908 87 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 87 A C 2.156 179.796 177.584 0.093 0.000 1.181 87 A CA 2.633 54.699 52.037 0.050 0.000 0.627 87 A CB -1.884 17.143 19.000 0.044 0.000 0.818 87 A HN 0.882 nan 8.150 nan 0.000 0.445 88 E N -0.849 119.435 120.200 0.140 0.000 2.347 88 E HA 0.235 4.585 4.350 -0.000 0.000 0.196 88 E C 2.014 178.737 176.600 0.204 0.000 1.008 88 E CA 1.395 57.902 56.400 0.178 0.000 0.852 88 E CB -1.386 28.459 29.700 0.242 0.000 0.783 88 E HN 1.127 nan 8.360 nan 0.000 0.505 89 V N 0.749 120.804 119.914 0.235 0.000 2.488 89 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 89 V C 2.128 178.423 176.094 0.335 0.000 1.046 89 V CA 2.255 64.716 62.300 0.268 0.000 1.053 89 V CB -0.156 31.729 31.823 0.104 0.000 0.679 89 V HN 0.295 nan 8.190 nan 0.000 0.458 90 D N -0.442 120.071 120.400 0.189 0.000 2.103 90 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 90 D C 2.233 178.645 176.300 0.186 0.000 0.978 90 D CA 1.208 55.307 54.000 0.165 0.000 0.829 90 D CB -0.109 40.730 40.800 0.065 0.000 0.981 90 D HN 0.491 nan 8.370 nan 0.000 0.464 91 R N -0.543 120.048 120.500 0.153 0.000 2.096 91 R HA -0.168 4.172 4.340 -0.000 0.000 0.240 91 R C 2.294 178.679 176.300 0.141 0.000 1.139 91 R CA 1.108 57.283 56.100 0.124 0.000 0.952 91 R CB -0.447 29.918 30.300 0.108 0.000 0.854 91 R HN 0.172 nan 8.270 nan 0.000 0.436 92 F N 0.086 120.039 119.950 0.005 0.000 2.075 92 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 92 F C 1.684 177.422 175.800 -0.102 0.000 1.113 92 F CA 1.562 59.503 58.000 -0.099 0.000 1.218 92 F CB -0.459 38.413 39.000 -0.213 0.000 0.984 92 F HN -0.061 nan 8.300 nan 0.000 0.472 93 F N 0.125 120.129 119.950 0.089 0.000 2.234 93 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 93 F C 2.519 178.374 175.800 0.092 0.000 1.087 93 F CA 1.315 59.352 58.000 0.062 0.000 1.340 93 F CB -0.911 38.210 39.000 0.201 0.000 1.031 93 F HN 0.087 nan 8.300 nan 0.000 0.500 94 L N -0.599 120.744 121.223 0.199 0.000 2.141 94 L HA 0.087 4.427 4.340 -0.000 0.000 0.209 94 L C 2.549 179.470 176.870 0.086 0.000 1.094 94 L CA 2.006 56.923 54.840 0.129 0.000 0.763 94 L CB -1.890 40.216 42.059 0.078 0.000 0.908 94 L HN 0.241 nan 8.230 nan 0.000 0.437 95 A N -0.961 121.857 122.820 -0.003 0.000 1.898 95 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 95 A C 2.474 180.006 177.584 -0.086 0.000 1.181 95 A CA 1.631 53.631 52.037 -0.062 0.000 0.620 95 A CB -0.723 18.209 19.000 -0.114 0.000 0.819 95 A HN 0.464 nan 8.150 nan 0.000 0.442 96 V N -0.345 119.467 119.914 -0.170 0.000 2.295 96 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 96 V C 2.431 178.593 176.094 0.114 0.000 1.049 96 V CA 2.059 64.308 62.300 -0.085 0.000 1.024 96 V CB -1.083 30.555 31.823 -0.308 0.000 0.648 96 V HN 0.642 nan 8.190 nan 0.000 0.447 97 H N 0.245 119.378 119.070 0.105 0.000 2.353 97 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 97 H C 2.389 177.759 175.328 0.071 0.000 1.090 97 H CA 1.773 57.892 56.048 0.119 0.000 1.327 97 H CB -0.396 29.440 29.762 0.123 0.000 1.383 97 H HN 0.502 nan 8.280 nan 0.000 0.508 98 G N 0.083 108.971 108.800 0.146 0.000 2.422 98 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 98 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 98 G C 2.066 176.969 174.900 0.005 0.000 1.146 98 G CA 1.389 46.529 45.100 0.066 0.000 0.769 98 G HN 0.476 nan 8.290 nan 0.000 0.547 99 R N -0.557 119.904 120.500 -0.065 0.000 2.080 99 R HA 0.205 4.545 4.340 -0.000 0.000 0.222 99 R C 2.266 178.365 176.300 -0.334 0.000 1.107 99 R CA 1.578 57.528 56.100 -0.250 0.000 0.980 99 R CB -1.011 29.025 30.300 -0.441 0.000 0.879 99 R HN 0.533 nan 8.270 nan 0.000 0.439 100 Y N -2.257 117.966 120.300 -0.129 0.000 2.500 100 Y HA 0.354 4.903 4.550 -0.000 0.000 0.284 100 Y C 2.218 178.117 175.900 -0.001 0.000 1.118 100 Y CA 0.869 58.831 58.100 -0.230 0.000 1.241 100 Y CB 0.372 38.460 38.460 -0.621 0.000 1.171 100 Y HN 0.242 nan 8.280 nan 0.000 0.540 101 F N -0.214 119.795 119.950 0.098 0.000 2.698 101 F HA 0.396 4.923 4.527 -0.000 0.000 0.304 101 F C 1.755 177.632 175.800 0.128 0.000 1.108 101 F CA -0.388 57.667 58.000 0.091 0.000 1.263 101 F CB -0.652 38.317 39.000 -0.051 0.000 1.013 101 F HN -0.027 nan 8.300 nan 0.000 0.532 102 R N -0.210 120.362 120.500 0.121 0.000 2.096 102 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 102 R C 2.322 178.674 176.300 0.085 0.000 1.139 102 R CA 1.904 58.064 56.100 0.100 0.000 0.952 102 R CB -0.450 29.894 30.300 0.073 0.000 0.854 102 R HN 0.425 nan 8.270 nan 0.000 0.436 103 S N -0.798 114.953 115.700 0.087 0.000 2.548 103 S HA 0.086 4.556 4.470 -0.000 0.000 0.215 103 S C 0.201 174.841 174.600 0.067 0.000 0.976 103 S CA -0.395 57.846 58.200 0.067 0.000 0.908 103 S CB 0.083 63.318 63.200 0.058 0.000 0.781 103 S HN 0.350 nan 8.310 nan 0.000 0.519 104 c N 4.221 122.872 118.600 0.085 0.000 2.644 104 c HA 0.427 4.997 4.570 -0.000 0.000 0.417 104 c C -1.115 173.010 174.090 0.058 0.000 1.304 104 c CA -1.448 54.925 56.329 0.074 0.000 2.035 104 c CB -0.074 42.487 42.510 0.086 0.000 2.673 104 c HN 0.508 nan 8.230 nan 0.000 0.602 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.120 63.100 0.033 0.000 0.800 105 P CB 0.000 31.715 31.700 0.024 0.000 0.726