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 1f2i_1_L DATA FIRST_RESID 6093 DATA SEQUENCE NLLNYVVPKM RPYACPVESC DRRFSRSDEL TRHIRIHTGQ KPFQCRICMR DATA SEQUENCE NFSRSDHLTT HIRTHT 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 6093 N HA 0.000 nan 4.740 nan 0.000 0.220 6093 N C 0.000 175.556 175.510 0.077 0.000 1.280 6093 N CA 0.000 53.079 53.050 0.048 0.000 0.885 6093 N CB 0.000 38.511 38.487 0.040 0.000 1.341 6094 L N 4.312 125.566 121.223 0.052 0.000 2.450 6094 L HA 0.130 4.470 4.340 -0.000 0.000 0.224 6094 L C 1.444 178.369 176.870 0.092 0.000 1.149 6094 L CA 1.453 56.327 54.840 0.057 0.000 0.816 6094 L CB -0.086 41.960 42.059 -0.022 0.000 0.932 6094 L HN 0.676 nan 8.230 nan 0.000 0.449 6095 L N -0.906 120.358 121.223 0.068 0.000 2.240 6095 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 6095 L C 1.083 177.995 176.870 0.070 0.000 1.106 6095 L CA 0.414 55.289 54.840 0.059 0.000 0.793 6095 L CB -0.402 41.679 42.059 0.036 0.000 0.927 6095 L HN 0.297 nan 8.230 nan 0.000 0.446 6096 N N -0.987 117.761 118.700 0.079 0.000 2.295 6096 N HA 0.019 4.759 4.740 -0.000 0.000 0.221 6096 N C -0.385 175.168 175.510 0.072 0.000 1.129 6096 N CA -0.026 53.059 53.050 0.058 0.000 0.836 6096 N CB 0.112 38.621 38.487 0.038 0.000 1.040 6096 N HN 0.190 nan 8.380 nan 0.000 0.494 6097 Y N 1.603 121.904 120.300 0.002 0.000 2.304 6097 Y HA 0.345 4.895 4.550 0.000 0.000 0.328 6097 Y C 0.103 176.005 175.900 0.003 0.000 1.123 6097 Y CA -0.804 57.297 58.100 0.002 0.000 1.218 6097 Y CB 0.819 39.280 38.460 0.002 0.000 1.207 6097 Y HN -0.105 nan 8.280 nan 0.000 0.495 6098 V N 3.653 123.181 119.914 -0.643 0.000 2.686 6098 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 6098 V C -0.992 174.755 176.094 -0.579 0.000 1.065 6098 V CA -1.290 60.788 62.300 -0.369 0.000 0.894 6098 V CB 0.921 32.619 31.823 -0.209 0.000 1.004 6098 V HN 0.549 nan 8.190 nan 0.000 0.424 6099 V N 5.057 124.857 119.914 -0.190 0.000 2.458 6099 V HA 0.177 4.297 4.120 -0.000 0.000 0.287 6099 V C -1.671 174.363 176.094 -0.100 0.000 1.009 6099 V CA -0.514 61.751 62.300 -0.058 0.000 1.091 6099 V CB -0.035 31.837 31.823 0.083 0.000 0.960 6099 V HN 0.919 nan 8.190 nan 0.000 0.476 6100 P HA -0.023 nan 4.420 nan 0.000 0.260 6100 P C 0.021 177.299 177.300 -0.036 0.000 1.172 6100 P CA 0.109 63.161 63.100 -0.079 0.000 0.760 6100 P CB 0.242 31.912 31.700 -0.051 0.000 0.773 6101 K N 5.873 126.251 120.400 -0.036 0.000 2.110 6101 K HA 0.145 4.465 4.320 -0.000 0.000 0.260 6101 K C 0.126 176.715 176.600 -0.017 0.000 1.126 6101 K CA -0.128 56.149 56.287 -0.016 0.000 1.005 6101 K CB -0.450 32.041 32.500 -0.016 0.000 1.336 6101 K HN 0.477 nan 8.250 nan 0.000 0.369 6102 M N 1.844 121.436 119.600 -0.013 0.000 2.573 6102 M HA 0.444 4.924 4.480 -0.000 0.000 0.309 6102 M C -0.552 175.736 176.300 -0.019 0.000 1.202 6102 M CA -0.770 54.516 55.300 -0.024 0.000 0.975 6102 M CB 1.658 34.240 32.600 -0.029 0.000 1.600 6102 M HN 0.119 nan 8.290 nan 0.000 0.479 6103 R N 0.818 121.296 120.500 -0.036 0.000 2.505 6103 R HA 0.306 4.646 4.340 -0.000 0.000 0.284 6103 R C -2.370 173.896 176.300 -0.057 0.000 1.324 6103 R CA -1.609 54.477 56.100 -0.024 0.000 1.432 6103 R CB 0.572 30.835 30.300 -0.062 0.000 1.107 6103 R HN 0.511 nan 8.270 nan 0.000 0.587 6104 P HA -0.144 nan 4.420 nan 0.000 0.216 6104 P C -0.143 176.985 177.300 -0.286 0.000 1.153 6104 P CA 1.106 64.017 63.100 -0.315 0.000 0.848 6104 P CB 0.073 31.413 31.700 -0.600 0.000 0.787 6105 Y N 0.381 120.729 120.300 0.081 0.000 2.594 6105 Y HA 0.414 4.964 4.550 -0.000 0.000 0.344 6105 Y C 0.988 176.989 175.900 0.168 0.000 1.185 6105 Y CA -1.117 57.060 58.100 0.128 0.000 1.565 6105 Y CB -0.561 37.995 38.460 0.160 0.000 1.415 6105 Y HN -0.044 nan 8.280 nan 0.000 0.488 6106 A N 1.696 124.643 122.820 0.212 0.000 2.306 6106 A HA 0.475 4.795 4.320 -0.000 0.000 0.330 6106 A C -0.427 177.283 177.584 0.210 0.000 1.146 6106 A CA -0.785 51.344 52.037 0.153 0.000 0.827 6106 A CB 0.590 19.625 19.000 0.057 0.000 1.178 6106 A HN 0.796 nan 8.150 nan 0.000 0.490 6107 C N 3.090 122.524 119.300 0.223 0.000 2.637 6107 C HA 0.458 4.918 4.460 -0.000 0.000 0.418 6107 C C -0.841 174.238 174.990 0.148 0.000 1.319 6107 C CA -1.109 58.064 59.018 0.258 0.000 1.949 6107 C CB 0.043 28.015 27.740 0.386 0.000 2.639 6107 C HN 0.686 nan 8.230 nan 0.000 0.594 6108 P HA 0.029 nan 4.420 nan 0.000 0.252 6108 P C 0.080 177.389 177.300 0.015 0.000 1.265 6108 P CA 0.434 63.572 63.100 0.063 0.000 0.775 6108 P CB -0.248 31.488 31.700 0.061 0.000 1.128 6109 V N 1.930 121.842 119.914 -0.004 0.000 2.546 6109 V HA -0.006 4.114 4.120 -0.000 0.000 0.284 6109 V C 2.036 178.099 176.094 -0.052 0.000 1.050 6109 V CA -0.228 62.008 62.300 -0.107 0.000 0.981 6109 V CB 1.122 32.749 31.823 -0.325 0.000 0.990 6109 V HN 0.163 nan 8.190 nan 0.000 0.474 6110 E N 3.913 124.077 120.200 -0.060 0.000 2.005 6110 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 6110 E C 1.898 178.488 176.600 -0.018 0.000 1.010 6110 E CA 1.659 58.041 56.400 -0.030 0.000 0.825 6110 E CB -0.429 29.252 29.700 -0.030 0.000 0.769 6110 E HN 0.735 nan 8.360 nan 0.000 0.456 6111 S N 0.032 115.718 115.700 -0.023 0.000 2.515 6111 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 6111 S C 1.009 175.627 174.600 0.031 0.000 0.987 6111 S CA 0.138 58.340 58.200 0.004 0.000 0.936 6111 S CB -0.476 62.729 63.200 0.009 0.000 0.766 6111 S HN 0.393 nan 8.310 nan 0.000 0.528 6112 C N 3.031 122.352 119.300 0.036 0.000 2.394 6112 C HA 0.459 4.919 4.460 -0.000 0.000 0.362 6112 C C -0.463 174.568 174.990 0.069 0.000 1.268 6112 C CA -0.781 58.301 59.018 0.106 0.000 1.828 6112 C CB -0.532 27.343 27.740 0.225 0.000 2.442 6112 C HN 0.370 nan 8.230 nan 0.000 0.549 6113 D N 4.050 124.479 120.400 0.049 0.000 2.638 6113 D HA 0.323 4.963 4.640 -0.000 0.000 0.245 6113 D C -0.004 176.268 176.300 -0.047 0.000 1.176 6113 D CA 0.227 54.226 54.000 -0.000 0.000 0.996 6113 D CB 0.102 40.898 40.800 -0.006 0.000 1.012 6113 D HN 0.470 nan 8.370 nan 0.000 0.515 6114 R N 0.702 121.160 120.500 -0.071 0.000 2.575 6114 R HA 0.565 4.905 4.340 -0.000 0.000 0.293 6114 R C -0.875 175.226 176.300 -0.331 0.000 0.983 6114 R CA -0.541 55.404 56.100 -0.259 0.000 0.887 6114 R CB 1.580 31.715 30.300 -0.274 0.000 1.184 6114 R HN 0.024 nan 8.270 nan 0.000 0.445 6115 R N 3.468 123.623 120.500 -0.574 0.000 2.651 6115 R HA 0.481 4.821 4.340 -0.000 0.000 0.278 6115 R C -1.253 174.630 176.300 -0.696 0.000 1.010 6115 R CA -0.728 55.121 56.100 -0.418 0.000 0.896 6115 R CB 1.813 32.002 30.300 -0.185 0.000 1.211 6115 R HN 0.336 nan 8.270 nan 0.000 0.456 6116 F N -0.623 119.361 119.950 0.057 0.000 2.561 6116 F HA 0.314 4.841 4.527 -0.000 0.000 0.321 6116 F C 1.353 177.256 175.800 0.171 0.000 1.065 6116 F CA -0.696 57.353 58.000 0.081 0.000 0.934 6116 F CB 2.279 41.317 39.000 0.064 0.000 1.215 6116 F HN 0.419 nan 8.300 nan 0.000 0.471 6117 S N 0.322 116.209 115.700 0.312 0.000 2.453 6117 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 6117 S C 0.693 175.513 174.600 0.368 0.000 1.005 6117 S CA 0.815 59.170 58.200 0.258 0.000 0.949 6117 S CB -0.058 63.233 63.200 0.151 0.000 0.774 6117 S HN 0.449 nan 8.310 nan 0.000 0.510 6118 R N -0.614 120.060 120.500 0.289 0.000 2.854 6118 R HA 0.414 4.754 4.340 -0.000 0.000 0.271 6118 R C 0.943 177.017 176.300 -0.377 0.000 0.996 6118 R CA -0.224 55.898 56.100 0.035 0.000 0.961 6118 R CB 1.202 31.492 30.300 -0.016 0.000 1.182 6118 R HN -0.027 nan 8.270 nan 0.000 0.479 6119 S N 0.338 115.552 115.700 -0.810 0.000 2.406 6119 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 6119 S C 1.150 175.511 174.600 -0.398 0.000 1.030 6119 S CA 1.521 59.174 58.200 -0.910 0.000 0.958 6119 S CB -0.035 62.668 63.200 -0.828 0.000 0.811 6119 S HN 0.752 nan 8.310 nan 0.000 0.489 6120 D N 0.762 120.997 120.400 -0.276 0.000 2.350 6120 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 6120 D C 1.469 177.642 176.300 -0.211 0.000 0.968 6120 D CA 0.657 54.545 54.000 -0.186 0.000 0.894 6120 D CB -0.455 40.268 40.800 -0.128 0.000 0.909 6120 D HN 0.518 nan 8.370 nan 0.000 0.520 6121 E N -0.599 119.442 120.200 -0.266 0.000 2.122 6121 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 6121 E C 1.863 177.995 176.600 -0.780 0.000 0.977 6121 E CA 0.068 56.225 56.400 -0.404 0.000 0.820 6121 E CB 0.047 29.596 29.700 -0.251 0.000 0.770 6121 E HN 0.129 nan 8.360 nan 0.000 0.462 6122 L N 0.654 121.525 121.223 -0.585 0.000 2.156 6122 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 6122 L C 2.022 178.779 176.870 -0.189 0.000 1.095 6122 L CA 1.650 56.230 54.840 -0.432 0.000 0.770 6122 L CB -0.314 41.749 42.059 0.007 0.000 0.914 6122 L HN 0.000 nan 8.230 nan 0.000 0.439 6123 T N -0.649 113.807 114.554 -0.164 0.000 2.915 6123 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 6123 T C 1.974 176.634 174.700 -0.067 0.000 1.071 6123 T CA 1.186 63.239 62.100 -0.079 0.000 1.132 6123 T CB -0.122 68.705 68.868 -0.068 0.000 0.878 6123 T HN 0.359 nan 8.240 nan 0.000 0.479 6124 R N 0.023 120.456 120.500 -0.112 0.000 2.075 6124 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 6124 R C 2.339 178.600 176.300 -0.065 0.000 1.114 6124 R CA 1.100 57.159 56.100 -0.067 0.000 0.972 6124 R CB -0.323 29.925 30.300 -0.087 0.000 0.869 6124 R HN 0.487 nan 8.270 nan 0.000 0.437 6125 H N 0.587 119.525 119.070 -0.220 0.000 2.524 6125 H HA 0.071 4.627 4.556 -0.000 0.000 0.282 6125 H C 1.590 176.878 175.328 -0.068 0.000 1.016 6125 H CA 1.023 56.985 56.048 -0.142 0.000 1.270 6125 H CB 0.082 29.740 29.762 -0.173 0.000 1.394 6125 H HN 0.099 nan 8.280 nan 0.000 0.568 6126 I N -0.238 120.321 120.570 -0.018 0.000 3.059 6126 I HA -0.066 4.104 4.170 -0.000 0.000 0.270 6126 I C 1.871 177.963 176.117 -0.041 0.000 1.238 6126 I CA 0.422 61.749 61.300 0.045 0.000 1.478 6126 I CB -0.085 37.981 38.000 0.110 0.000 1.097 6126 I HN 0.196 nan 8.210 nan 0.000 0.455 6127 R N 0.388 120.837 120.500 -0.084 0.000 2.323 6127 R HA 0.101 4.441 4.340 -0.000 0.000 0.198 6127 R C 1.905 178.134 176.300 -0.118 0.000 0.988 6127 R CA 0.647 56.705 56.100 -0.070 0.000 1.041 6127 R CB 0.070 30.347 30.300 -0.039 0.000 0.926 6127 R HN 0.410 nan 8.270 nan 0.000 0.476 6128 I N -0.564 119.851 120.570 -0.259 0.000 2.703 6128 I HA -0.161 4.009 4.170 -0.000 0.000 0.259 6128 I C 1.776 177.710 176.117 -0.305 0.000 1.151 6128 I CA 0.724 61.825 61.300 -0.331 0.000 1.470 6128 I CB -0.007 37.652 38.000 -0.567 0.000 1.112 6128 I HN 0.189 nan 8.210 nan 0.000 0.437 6129 H N -0.298 118.708 119.070 -0.107 0.000 2.448 6129 H HA 0.014 4.570 4.556 0.000 0.000 0.292 6129 H C 2.263 177.569 175.328 -0.037 0.000 1.035 6129 H CA 1.854 57.868 56.048 -0.057 0.000 1.349 6129 H CB -0.223 29.518 29.762 -0.036 0.000 1.425 6129 H HN 0.337 nan 8.280 nan 0.000 0.539 6130 T N -2.868 111.723 114.554 0.062 0.000 3.107 6130 T HA 0.200 4.550 4.350 -0.000 0.000 0.249 6130 T C 1.851 176.547 174.700 -0.006 0.000 1.096 6130 T CA 0.679 62.794 62.100 0.026 0.000 1.012 6130 T CB -0.080 68.796 68.868 0.012 0.000 0.977 6130 T HN 0.445 nan 8.240 nan 0.000 0.527 6131 G N 1.166 109.952 108.800 -0.023 0.000 2.205 6131 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.269 6131 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.269 6131 G C 0.026 174.904 174.900 -0.037 0.000 0.977 6131 G CA 0.653 45.734 45.100 -0.032 0.000 0.652 6131 G HN 0.828 nan 8.290 nan 0.000 0.539 6132 Q N -0.151 119.625 119.800 -0.040 0.000 2.450 6132 Q HA 0.344 4.684 4.340 -0.000 0.000 0.294 6132 Q C 0.265 176.232 176.000 -0.056 0.000 1.129 6132 Q CA 0.969 56.739 55.803 -0.056 0.000 0.970 6132 Q CB 0.144 28.843 28.738 -0.066 0.000 1.294 6132 Q HN 0.378 nan 8.270 nan 0.000 0.453 6133 K N 3.285 123.636 120.400 -0.081 0.000 3.088 6133 K HA 0.178 4.498 4.320 -0.000 0.000 0.193 6133 K C -2.266 174.247 176.600 -0.144 0.000 1.176 6133 K CA -1.027 55.221 56.287 -0.065 0.000 0.907 6133 K CB 1.244 33.713 32.500 -0.051 0.000 1.139 6133 K HN 0.386 nan 8.250 nan 0.000 0.597 6134 P HA -0.135 nan 4.420 nan 0.000 0.216 6134 P C -0.237 176.752 177.300 -0.519 0.000 1.150 6134 P CA 0.951 63.727 63.100 -0.540 0.000 0.837 6134 P CB 0.139 31.311 31.700 -0.881 0.000 0.786 6135 F N 0.340 120.348 119.950 0.097 0.000 2.421 6135 F HA 0.316 4.843 4.527 0.000 0.000 0.358 6135 F C 1.080 177.006 175.800 0.209 0.000 1.115 6135 F CA -0.480 57.607 58.000 0.145 0.000 1.160 6135 F CB 0.247 39.342 39.000 0.159 0.000 1.123 6135 F HN -0.150 nan 8.300 nan 0.000 0.508 6136 Q N 3.645 123.618 119.800 0.288 0.000 2.316 6136 Q HA 0.354 4.694 4.340 -0.000 0.000 0.264 6136 Q C -0.955 175.213 176.000 0.280 0.000 0.987 6136 Q CA -0.923 55.016 55.803 0.226 0.000 0.852 6136 Q CB 1.802 30.603 28.738 0.106 0.000 1.287 6136 Q HN 0.892 nan 8.270 nan 0.000 0.448 6137 C N 5.955 125.467 119.300 0.354 0.000 2.657 6137 C HA 0.169 4.629 4.460 -0.000 0.000 0.404 6137 C C 1.801 176.919 174.990 0.213 0.000 1.369 6137 C CA -0.221 59.008 59.018 0.351 0.000 1.665 6137 C CB -0.647 27.419 27.740 0.544 0.000 2.453 6137 C HN 1.091 nan 8.230 nan 0.000 0.599 6138 R N 4.587 125.181 120.500 0.156 0.000 2.293 6138 R HA -0.067 4.273 4.340 -0.000 0.000 0.219 6138 R C 1.136 177.478 176.300 0.070 0.000 1.091 6138 R CA 1.600 57.758 56.100 0.097 0.000 1.004 6138 R CB -0.198 30.147 30.300 0.076 0.000 0.865 6138 R HN 0.823 nan 8.270 nan 0.000 0.469 6139 I N 0.372 120.992 120.570 0.083 0.000 2.729 6139 I HA -0.107 4.063 4.170 -0.000 0.000 0.256 6139 I C 2.209 178.308 176.117 -0.030 0.000 1.115 6139 I CA 0.654 61.955 61.300 0.001 0.000 1.446 6139 I CB 0.229 38.197 38.000 -0.053 0.000 1.176 6139 I HN 0.448 nan 8.210 nan 0.000 0.446 6140 C N -0.526 118.813 119.300 0.065 0.000 3.065 6140 C HA 0.376 4.836 4.460 -0.000 0.000 0.285 6140 C C 1.527 176.576 174.990 0.099 0.000 1.257 6140 C CA -0.322 58.742 59.018 0.076 0.000 1.691 6140 C CB 0.610 28.469 27.740 0.199 0.000 2.089 6140 C HN 0.593 nan 8.230 nan 0.000 0.630 6141 M N -0.943 118.726 119.600 0.116 0.000 2.990 6141 M HA -0.150 4.330 4.480 -0.000 0.000 0.206 6141 M C 0.208 176.530 176.300 0.036 0.000 0.594 6141 M CA 0.867 56.209 55.300 0.070 0.000 0.787 6141 M CB -1.853 30.766 32.600 0.031 0.000 2.812 6141 M HN 0.659 nan 8.290 nan 0.000 0.300 6142 R N 2.672 123.204 120.500 0.053 0.000 2.401 6142 R HA 0.241 4.581 4.340 -0.000 0.000 0.299 6142 R C 0.200 176.332 176.300 -0.280 0.000 1.064 6142 R CA 0.120 56.126 56.100 -0.157 0.000 1.000 6142 R CB 0.558 30.714 30.300 -0.240 0.000 0.973 6142 R HN 0.259 nan 8.270 nan 0.000 0.438 6143 N N 3.304 121.789 118.700 -0.359 0.000 2.445 6143 N HA 0.262 5.002 4.740 -0.000 0.000 0.264 6143 N C -0.908 174.250 175.510 -0.586 0.000 1.227 6143 N CA 0.265 53.158 53.050 -0.263 0.000 0.963 6143 N CB 0.884 39.282 38.487 -0.149 0.000 1.188 6143 N HN 0.291 nan 8.380 nan 0.000 0.491 6144 F N -0.936 119.073 119.950 0.098 0.000 2.601 6144 F HA 0.126 4.653 4.527 0.000 0.000 0.309 6144 F C 1.329 177.250 175.800 0.202 0.000 1.089 6144 F CA -0.787 57.305 58.000 0.152 0.000 0.940 6144 F CB 1.690 40.817 39.000 0.213 0.000 1.273 6144 F HN 0.446 nan 8.300 nan 0.000 0.450 6145 S N 0.872 116.801 115.700 0.381 0.000 2.436 6145 S HA 0.218 4.688 4.470 -0.000 0.000 0.228 6145 S C 0.557 175.395 174.600 0.397 0.000 1.014 6145 S CA 0.346 58.703 58.200 0.261 0.000 0.950 6145 S CB 0.038 63.339 63.200 0.168 0.000 0.784 6145 S HN 0.623 nan 8.310 nan 0.000 0.504 6146 R N 0.466 121.223 120.500 0.428 0.000 2.744 6146 R HA 0.446 4.786 4.340 -0.000 0.000 0.279 6146 R C 0.699 176.857 176.300 -0.236 0.000 0.977 6146 R CA 0.237 56.426 56.100 0.149 0.000 0.906 6146 R CB 1.692 31.890 30.300 -0.171 0.000 1.197 6146 R HN 0.272 nan 8.270 nan 0.000 0.463 6147 S N 0.147 115.254 115.700 -0.988 0.000 2.496 6147 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 6147 S C 1.121 175.385 174.600 -0.560 0.000 0.996 6147 S CA 1.143 58.675 58.200 -1.114 0.000 0.927 6147 S CB -0.027 62.278 63.200 -1.492 0.000 0.774 6147 S HN 0.731 nan 8.310 nan 0.000 0.524 6148 D N 0.979 121.086 120.400 -0.487 0.000 2.183 6148 D HA -0.167 4.473 4.640 -0.000 0.000 0.203 6148 D C 1.537 177.683 176.300 -0.257 0.000 0.969 6148 D CA 1.197 54.986 54.000 -0.352 0.000 0.842 6148 D CB -0.918 39.674 40.800 -0.347 0.000 0.957 6148 D HN 0.475 nan 8.370 nan 0.000 0.484 6149 H N 0.043 118.957 119.070 -0.260 0.000 2.428 6149 H HA 0.059 4.615 4.556 -0.000 0.000 0.296 6149 H C 2.093 177.088 175.328 -0.554 0.000 1.062 6149 H CA 0.547 56.407 56.048 -0.315 0.000 1.350 6149 H CB -0.356 29.262 29.762 -0.239 0.000 1.403 6149 H HN 0.162 nan 8.280 nan 0.000 0.533 6150 L N 0.796 121.686 121.223 -0.554 0.000 2.141 6150 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 6150 L C 1.804 178.521 176.870 -0.254 0.000 1.094 6150 L CA 1.618 56.087 54.840 -0.618 0.000 0.763 6150 L CB -0.757 41.124 42.059 -0.298 0.000 0.908 6150 L HN 0.071 nan 8.230 nan 0.000 0.437 6151 T N -1.554 112.874 114.554 -0.209 0.000 2.995 6151 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 6151 T C 1.488 176.117 174.700 -0.118 0.000 1.091 6151 T CA 1.525 63.542 62.100 -0.138 0.000 1.128 6151 T CB -0.257 68.531 68.868 -0.133 0.000 0.891 6151 T HN 0.378 nan 8.240 nan 0.000 0.492 6152 T N 0.244 114.727 114.554 -0.118 0.000 3.081 6152 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 6152 T C 1.506 176.158 174.700 -0.080 0.000 1.100 6152 T CA 0.340 62.390 62.100 -0.084 0.000 1.038 6152 T CB -0.013 68.826 68.868 -0.049 0.000 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0.000 0.255 6156 T C 0.046 174.608 174.700 -0.230 0.000 1.113 6156 T CA 0.529 62.462 62.100 -0.279 0.000 1.082 6156 T CB 0.036 68.729 68.868 -0.291 0.000 0.939 6156 T HN 0.132 nan 8.240 nan 0.000 0.506 6157 H N 2.303 121.310 119.070 -0.104 0.000 2.604 6157 H HA 0.347 4.903 4.556 0.000 0.000 0.306 6157 H C 0.924 176.226 175.328 -0.044 0.000 1.075 6157 H CA -0.611 55.395 56.048 -0.070 0.000 1.357 6157 H CB 0.083 29.792 29.762 -0.088 0.000 1.426 6157 H HN 0.082 nan 8.280 nan 0.000 0.470 6158 T N 0.000 114.614 114.554 0.101 0.000 3.816 6158 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6158 T CA 0.000 62.128 62.100 0.047 0.000 1.349 6158 T CB 0.000 68.888 68.868 0.033 0.000 0.612 6158 T HN 0.000 nan 8.240 nan 0.000 0.658