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 1di2_1_B DATA FIRST_RESID 112 DATA SEQUENCE MPVGSLQELA VQKGWRLPEY TVAQXXXXXX XXXFTITCRV ETFVETGSGT DATA SEQUENCE SKQVAKRVAA EKLLTKFKT 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 112 M HA 0.000 nan 4.480 nan 0.000 0.000 112 M C 0.000 176.302 176.300 0.004 0.000 0.000 112 M CA 0.000 55.298 55.300 -0.003 0.000 0.000 112 M CB 0.000 32.598 32.600 -0.003 0.000 0.000 113 P HA -0.045 nan 4.420 nan 0.000 0.216 113 P C 1.459 178.781 177.300 0.037 0.000 1.153 113 P CA 1.578 64.691 63.100 0.021 0.000 0.848 113 P CB 0.047 31.762 31.700 0.026 0.000 0.787 114 V N 0.097 120.033 119.914 0.036 0.000 2.261 114 V HA -0.176 3.954 4.120 0.017 0.000 0.246 114 V C 2.620 178.746 176.094 0.053 0.000 1.047 114 V CA 2.558 64.898 62.300 0.066 0.000 1.015 114 V CB -1.939 29.874 31.823 -0.016 0.000 0.642 114 V HN 0.168 nan 8.190 nan 0.000 0.446 115 G N -0.601 108.209 108.800 0.018 0.000 2.440 115 G HA2 -0.245 3.725 3.960 0.017 0.000 0.218 115 G HA3 -0.245 3.725 3.960 0.017 0.000 0.218 115 G C 1.837 176.740 174.900 0.004 0.000 1.154 115 G CA 1.267 46.372 45.100 0.009 0.000 0.767 115 G HN 0.513 nan 8.290 nan 0.000 0.552 116 S N 0.079 115.780 115.700 0.001 0.000 2.383 116 S HA -0.053 4.427 4.470 0.017 0.000 0.227 116 S C 2.127 176.708 174.600 -0.031 0.000 1.026 116 S CA 0.903 59.094 58.200 -0.015 0.000 0.981 116 S CB -0.197 62.997 63.200 -0.009 0.000 0.818 116 S HN 0.248 nan 8.310 nan 0.000 0.472 117 L N 1.981 123.201 121.223 -0.004 0.000 2.056 117 L HA -0.071 4.279 4.340 0.017 0.000 0.207 117 L C 2.402 179.273 176.870 0.001 0.000 1.078 117 L CA 1.816 56.650 54.840 -0.010 0.000 0.749 117 L CB -0.850 41.236 42.059 0.045 0.000 0.901 117 L HN 0.308 nan 8.230 nan 0.000 0.433 118 Q N -0.409 119.410 119.800 0.031 0.000 2.002 118 Q HA -0.269 4.082 4.340 0.017 0.000 0.204 118 Q C 2.074 178.065 176.000 -0.015 0.000 0.988 118 Q CA 2.312 58.135 55.803 0.032 0.000 0.843 118 Q CB -0.231 28.533 28.738 0.045 0.000 0.908 118 Q HN 0.630 nan 8.270 nan 0.000 0.420 119 E N 0.187 120.367 120.200 -0.033 0.000 2.130 119 E HA -0.239 4.121 4.350 0.017 0.000 0.196 119 E C 2.035 178.563 176.600 -0.121 0.000 0.998 119 E CA 1.209 57.571 56.400 -0.062 0.000 0.806 119 E CB -0.211 29.458 29.700 -0.052 0.000 0.738 119 E HN 0.304 nan 8.360 nan 0.000 0.459 120 L N 0.961 122.089 121.223 -0.158 0.000 1.994 120 L HA -0.171 4.179 4.340 0.017 0.000 0.208 120 L C 2.229 178.857 176.870 -0.403 0.000 1.071 120 L CA 2.243 56.902 54.840 -0.301 0.000 0.745 120 L CB -0.797 41.040 42.059 -0.370 0.000 0.892 120 L HN 0.050 nan 8.230 nan 0.000 0.431 121 A N -0.939 121.761 122.820 -0.199 0.000 1.865 121 A HA -0.180 4.150 4.320 0.017 0.000 0.217 121 A C 2.261 179.767 177.584 -0.130 0.000 1.191 121 A CA 2.353 54.357 52.037 -0.055 0.000 0.623 121 A CB -1.288 17.822 19.000 0.185 0.000 0.826 121 A HN 0.345 nan 8.150 nan 0.000 0.444 122 V N 0.265 120.127 119.914 -0.085 0.000 2.287 122 V HA -0.330 3.800 4.120 0.017 0.000 0.248 122 V C 2.793 178.809 176.094 -0.130 0.000 1.053 122 V CA 2.523 64.781 62.300 -0.071 0.000 1.027 122 V CB -0.947 30.848 31.823 -0.046 0.000 0.646 122 V HN 0.783 nan 8.190 nan 0.000 0.447 123 Q N 0.827 120.518 119.800 -0.181 0.000 2.061 123 Q HA -0.225 4.125 4.340 0.017 0.000 0.204 123 Q C 2.068 177.905 176.000 -0.272 0.000 0.984 123 Q CA 1.891 57.575 55.803 -0.198 0.000 0.846 123 Q CB -0.369 28.244 28.738 -0.209 0.000 0.902 123 Q HN 0.420 nan 8.270 nan 0.000 0.421 124 K N -0.809 119.293 120.400 -0.495 0.000 2.432 124 K HA 0.100 4.430 4.320 0.017 0.000 0.196 124 K C 0.828 177.177 176.600 -0.419 0.000 1.038 124 K CA 0.816 56.694 56.287 -0.681 0.000 0.986 124 K CB -0.070 31.392 32.500 -1.730 0.000 0.782 124 K HN 0.509 nan 8.250 nan 0.000 0.485 125 G N 1.313 109.976 108.800 -0.229 0.000 2.149 125 G HA2 -0.168 3.802 3.960 0.017 0.000 0.235 125 G HA3 -0.168 3.802 3.960 0.017 0.000 0.235 125 G C -0.473 174.518 174.900 0.150 0.000 1.018 125 G CA -0.175 44.910 45.100 -0.026 0.000 0.728 125 G HN 0.072 nan 8.290 nan 0.000 0.508 126 W N 0.478 121.776 121.300 -0.003 0.000 2.448 126 W HA 0.657 5.326 4.660 0.016 0.000 0.339 126 W C 1.017 177.532 176.519 -0.007 0.000 1.124 126 W CA -1.795 55.549 57.345 -0.002 0.000 1.262 126 W CB 0.472 29.932 29.460 -0.000 0.000 1.251 126 W HN 0.079 nan 8.180 nan 0.000 0.597 127 R N 1.662 122.292 120.500 0.217 0.000 2.679 127 R HA 0.171 4.521 4.340 0.017 0.000 0.268 127 R C 0.345 176.717 176.300 0.120 0.000 1.044 127 R CA -0.546 55.624 56.100 0.116 0.000 1.105 127 R CB 0.197 30.531 30.300 0.057 0.000 0.989 127 R HN 0.313 nan 8.270 nan 0.000 0.447 128 L N 3.600 124.874 121.223 0.084 0.000 2.516 128 L HA 0.020 4.370 4.340 0.017 0.000 0.288 128 L C -1.775 175.122 176.870 0.045 0.000 1.246 128 L CA -1.349 53.536 54.840 0.075 0.000 0.844 128 L CB -0.261 41.835 42.059 0.062 0.000 1.106 128 L HN 0.292 nan 8.230 nan 0.000 0.509 129 P HA 0.066 nan 4.420 nan 0.000 0.268 129 P C -1.164 176.052 177.300 -0.140 0.000 1.208 129 P CA 0.088 63.129 63.100 -0.098 0.000 0.777 129 P CB 0.475 32.100 31.700 -0.125 0.000 0.875 130 E N 1.329 121.372 120.200 -0.263 0.000 2.218 130 E HA 0.314 4.674 4.350 0.017 0.000 0.263 130 E C -1.120 175.311 176.600 -0.282 0.000 0.879 130 E CA -0.506 55.800 56.400 -0.157 0.000 0.762 130 E CB 1.068 30.725 29.700 -0.071 0.000 1.166 130 E HN 0.386 nan 8.360 nan 0.000 0.415 131 Y N 0.967 121.275 120.300 0.012 0.000 2.341 131 Y HA 0.203 4.764 4.550 0.018 0.000 0.337 131 Y C 1.076 176.983 175.900 0.011 0.000 1.014 131 Y CA -0.874 57.233 58.100 0.011 0.000 1.111 131 Y CB 1.511 39.974 38.460 0.006 0.000 1.194 131 Y HN 0.409 nan 8.280 nan 0.000 0.462 132 T N -1.051 113.589 114.554 0.144 0.000 2.813 132 T HA 0.349 4.709 4.350 0.017 0.000 0.297 132 T C 0.034 174.793 174.700 0.097 0.000 1.036 132 T CA -0.884 61.272 62.100 0.093 0.000 1.044 132 T CB 0.676 69.585 68.868 0.068 0.000 0.993 132 T HN 0.355 nan 8.240 nan 0.000 0.535 133 V N 2.081 122.035 119.914 0.068 0.000 2.585 133 V HA 0.396 4.526 4.120 0.017 0.000 0.296 133 V C 1.278 177.412 176.094 0.066 0.000 1.035 133 V CA -0.466 61.867 62.300 0.056 0.000 1.084 133 V CB -0.302 31.547 31.823 0.044 0.000 0.953 133 V HN 1.235 nan 8.190 nan 0.000 0.483 134 A N 5.340 128.193 122.820 0.054 0.000 2.567 134 A HA 0.219 4.550 4.320 0.017 0.000 0.240 134 A C 0.119 177.795 177.584 0.153 0.000 1.053 134 A CA 0.518 52.605 52.037 0.084 0.000 0.755 134 A CB 0.008 18.997 19.000 -0.017 0.000 0.978 134 A HN 0.900 nan 8.150 nan 0.000 0.507 146 T N 1.275 115.958 114.554 0.215 0.000 2.893 146 T HA 0.905 5.265 4.350 0.017 0.000 0.293 146 T C -0.987 173.790 174.700 0.129 0.000 1.027 146 T CA -0.683 61.498 62.100 0.135 0.000 0.988 146 T CB 2.168 71.087 68.868 0.085 0.000 1.043 146 T HN 0.495 nan 8.240 nan 0.000 0.461 147 I N 1.831 122.469 120.570 0.114 0.000 2.569 147 I HA 0.387 4.567 4.170 0.017 0.000 0.290 147 I C -0.370 175.820 176.117 0.122 0.000 1.088 147 I CA -0.841 60.532 61.300 0.121 0.000 1.047 147 I CB 2.782 40.860 38.000 0.130 0.000 1.237 147 I HN 0.682 nan 8.210 nan 0.000 0.421 148 T N 4.135 118.752 114.554 0.105 0.000 2.795 148 T HA 0.279 4.639 4.350 0.017 0.000 0.282 148 T C -0.748 173.973 174.700 0.036 0.000 0.980 148 T CA -0.310 61.829 62.100 0.066 0.000 1.012 148 T CB 1.326 70.217 68.868 0.039 0.000 0.936 148 T HN 0.605 nan 8.240 nan 0.000 0.457 149 C N 4.978 124.263 119.300 -0.025 0.000 2.351 149 C HA 0.726 5.196 4.460 0.017 0.000 0.326 149 C C -0.479 174.411 174.990 -0.167 0.000 1.272 149 C CA -0.722 58.160 59.018 -0.226 0.000 1.650 149 C CB -0.179 27.407 27.740 -0.257 0.000 2.257 149 C HN 0.924 nan 8.230 nan 0.000 0.505 150 R N 4.042 124.413 120.500 -0.215 0.000 2.561 150 R HA 0.812 5.162 4.340 0.017 0.000 0.297 150 R C -1.605 174.622 176.300 -0.123 0.000 0.969 150 R CA -0.604 55.426 56.100 -0.117 0.000 0.879 150 R CB 2.145 32.393 30.300 -0.087 0.000 1.178 150 R HN 0.542 nan 8.270 nan 0.000 0.445 151 V N 2.764 122.641 119.914 -0.061 0.000 2.817 151 V HA 0.232 4.362 4.120 0.017 0.000 0.303 151 V C 0.158 176.160 176.094 -0.154 0.000 1.151 151 V CA -0.184 62.080 62.300 -0.061 0.000 0.929 151 V CB 1.594 33.427 31.823 0.016 0.000 1.030 151 V HN 0.996 nan 8.190 nan 0.000 0.427 152 E N 2.790 122.782 120.200 -0.346 0.000 3.229 152 E HA -0.298 4.062 4.350 0.017 0.000 0.354 152 E C 0.752 177.081 176.600 -0.452 0.000 1.487 152 E CA 2.275 58.282 56.400 -0.655 0.000 1.617 152 E CB -1.151 27.724 29.700 -1.375 0.000 1.768 152 E HN 1.350 nan 8.360 nan 0.000 0.497 153 T N -0.576 113.607 114.554 -0.617 0.000 3.186 153 T HA 0.455 4.815 4.350 0.017 0.000 0.257 153 T C 0.553 174.956 174.700 -0.495 0.000 1.029 153 T CA -0.218 61.583 62.100 -0.498 0.000 0.916 153 T CB -0.589 67.980 68.868 -0.498 0.000 1.041 153 T HN 0.202 nan 8.240 nan 0.000 0.562 154 F N 1.040 120.878 119.950 -0.188 0.000 2.399 154 F HA 0.666 5.203 4.527 0.017 0.000 0.334 154 F C -0.117 175.623 175.800 -0.100 0.000 1.097 154 F CA -1.206 56.726 58.000 -0.114 0.000 1.076 154 F CB 1.734 40.679 39.000 -0.092 0.000 1.162 154 F HN -0.137 nan 8.300 nan 0.000 0.495 155 V N 2.679 122.678 119.914 0.141 0.000 2.610 155 V HA 0.403 4.533 4.120 0.017 0.000 0.298 155 V C -0.914 175.218 176.094 0.063 0.000 1.067 155 V CA -0.662 61.671 62.300 0.055 0.000 0.894 155 V CB 1.629 33.461 31.823 0.015 0.000 1.015 155 V HN 0.628 nan 8.190 nan 0.000 0.432 156 E N 1.848 122.074 120.200 0.042 0.000 2.292 156 E HA 0.577 4.937 4.350 0.017 0.000 0.272 156 E C -0.888 175.737 176.600 0.041 0.000 0.881 156 E CA -0.549 55.877 56.400 0.043 0.000 0.754 156 E CB 2.649 32.373 29.700 0.041 0.000 1.201 156 E HN 0.572 nan 8.360 nan 0.000 0.425 157 T N 0.859 115.441 114.554 0.045 0.000 2.824 157 T HA 0.678 5.038 4.350 0.017 0.000 0.280 157 T C 0.031 174.767 174.700 0.060 0.000 0.995 157 T CA -0.693 61.439 62.100 0.054 0.000 1.009 157 T CB 1.501 70.397 68.868 0.047 0.000 0.955 157 T HN 0.482 nan 8.240 nan 0.000 0.452 158 G N 1.334 110.179 108.800 0.076 0.000 2.448 158 G HA2 0.637 4.607 3.960 0.017 0.000 0.324 158 G HA3 0.637 4.607 3.960 0.017 0.000 0.324 158 G C -0.627 174.319 174.900 0.077 0.000 1.203 158 G CA -0.709 44.435 45.100 0.073 0.000 0.954 158 G HN 0.809 nan 8.290 nan 0.000 0.480 159 S N -0.337 115.404 115.700 0.069 0.000 2.599 159 S HA 0.970 5.450 4.470 0.017 0.000 0.294 159 S C -0.048 174.600 174.600 0.081 0.000 1.094 159 S CA -0.233 58.015 58.200 0.079 0.000 0.931 159 S CB 2.286 65.520 63.200 0.058 0.000 1.093 159 S HN 1.945 nan 8.310 nan 0.000 0.488 160 G N -0.243 108.623 108.800 0.110 0.000 2.451 160 G HA2 0.421 4.391 3.960 0.017 0.000 0.292 160 G HA3 0.421 4.391 3.960 0.017 0.000 0.292 160 G C 0.221 175.219 174.900 0.163 0.000 1.427 160 G CA 0.007 45.171 45.100 0.106 0.000 0.792 160 G HN 1.166 nan 8.290 nan 0.000 0.498 161 T N -2.263 112.373 114.554 0.136 0.000 3.035 161 T HA 0.313 4.673 4.350 0.017 0.000 0.268 161 T C 1.146 176.028 174.700 0.303 0.000 1.109 161 T CA 1.531 63.733 62.100 0.170 0.000 1.119 161 T CB -0.347 68.579 68.868 0.096 0.000 0.900 161 T HN 1.631 nan 8.240 nan 0.000 0.503 162 S N -0.780 115.049 115.700 0.216 0.000 2.627 162 S HA 0.535 5.015 4.470 0.017 0.000 0.283 162 S C 0.372 174.857 174.600 -0.193 0.000 1.127 162 S CA -1.207 57.004 58.200 0.019 0.000 0.863 162 S CB 2.264 65.436 63.200 -0.046 0.000 1.121 162 S HN 0.062 nan 8.310 nan 0.000 0.479 163 K N 0.492 120.540 120.400 -0.587 0.000 2.097 163 K HA -0.165 4.165 4.320 0.017 0.000 0.206 163 K C 2.220 178.694 176.600 -0.210 0.000 1.049 163 K CA 1.609 57.624 56.287 -0.454 0.000 0.933 163 K CB -0.271 31.913 32.500 -0.526 0.000 0.717 163 K HN 0.752 nan 8.250 nan 0.000 0.442 164 Q N 1.104 120.795 119.800 -0.183 0.000 2.050 164 Q HA -0.167 4.183 4.340 0.017 0.000 0.202 164 Q C 2.003 177.954 176.000 -0.081 0.000 0.980 164 Q CA 1.589 57.317 55.803 -0.126 0.000 0.840 164 Q CB 0.043 28.718 28.738 -0.105 0.000 0.898 164 Q HN 0.093 nan 8.270 nan 0.000 0.424 165 V N 1.172 121.056 119.914 -0.049 0.000 2.358 165 V HA -0.250 3.881 4.120 0.017 0.000 0.246 165 V C 2.444 178.543 176.094 0.009 0.000 1.047 165 V CA 1.665 63.959 62.300 -0.010 0.000 1.035 165 V CB -1.077 30.757 31.823 0.017 0.000 0.658 165 V HN 0.552 nan 8.190 nan 0.000 0.452 166 A N -0.052 122.781 122.820 0.021 0.000 1.883 166 A HA -0.304 4.026 4.320 0.017 0.000 0.217 166 A C 2.345 179.953 177.584 0.041 0.000 1.186 166 A CA 2.385 54.454 52.037 0.054 0.000 0.624 166 A CB -0.555 18.499 19.000 0.090 0.000 0.822 166 A HN 0.523 nan 8.150 nan 0.000 0.444 167 K N -0.557 119.836 120.400 -0.012 0.000 2.032 167 K HA -0.215 4.115 4.320 0.017 0.000 0.209 167 K C 2.376 178.974 176.600 -0.003 0.000 1.048 167 K CA 1.700 57.959 56.287 -0.046 0.000 0.927 167 K CB -0.244 32.114 32.500 -0.236 0.000 0.712 167 K HN 0.437 nan 8.250 nan 0.000 0.441 168 R N 0.349 120.834 120.500 -0.027 0.000 2.091 168 R HA -0.124 4.226 4.340 0.017 0.000 0.238 168 R C 2.081 178.403 176.300 0.036 0.000 1.136 168 R CA 1.663 57.763 56.100 -0.001 0.000 0.959 168 R CB -0.185 30.107 30.300 -0.014 0.000 0.856 168 R HN 0.110 nan 8.270 nan 0.000 0.437 169 V N 0.888 120.826 119.914 0.040 0.000 2.427 169 V HA -0.189 3.941 4.120 0.017 0.000 0.248 169 V C 2.454 178.587 176.094 0.066 0.000 1.051 169 V CA 1.786 64.115 62.300 0.048 0.000 1.048 169 V CB -0.591 31.259 31.823 0.046 0.000 0.666 169 V HN 0.519 nan 8.190 nan 0.000 0.456 170 A N 0.005 122.883 122.820 0.097 0.000 1.930 170 A HA -0.058 4.272 4.320 0.017 0.000 0.217 170 A C 2.421 180.075 177.584 0.117 0.000 1.175 170 A CA 1.920 54.027 52.037 0.117 0.000 0.627 170 A CB -0.663 18.445 19.000 0.180 0.000 0.815 170 A HN 0.541 nan 8.150 nan 0.000 0.443 171 A N -0.007 122.910 122.820 0.162 0.000 1.855 171 A HA -0.168 4.162 4.320 0.017 0.000 0.215 171 A C 1.908 179.527 177.584 0.059 0.000 1.191 171 A CA 1.611 53.731 52.037 0.138 0.000 0.613 171 A CB -0.614 18.486 19.000 0.167 0.000 0.829 171 A HN 0.610 nan 8.150 nan 0.000 0.442 172 E N -0.105 120.126 120.200 0.051 0.000 2.085 172 E HA -0.221 4.139 4.350 0.017 0.000 0.194 172 E C 2.088 178.701 176.600 0.022 0.000 0.994 172 E CA 1.438 57.857 56.400 0.032 0.000 0.801 172 E CB -0.183 29.535 29.700 0.030 0.000 0.743 172 E HN 0.549 nan 8.360 nan 0.000 0.453 173 K N 0.333 120.749 120.400 0.026 0.000 2.063 173 K HA -0.174 4.156 4.320 0.017 0.000 0.208 173 K C 2.174 178.768 176.600 -0.010 0.000 1.048 173 K CA 0.801 57.099 56.287 0.018 0.000 0.928 173 K CB -0.173 32.345 32.500 0.030 0.000 0.713 173 K HN 0.025 nan 8.250 nan 0.000 0.442 174 L N 1.410 122.615 121.223 -0.030 0.000 2.017 174 L HA -0.161 4.189 4.340 0.017 0.000 0.208 174 L C 2.067 178.831 176.870 -0.175 0.000 1.073 174 L CA 1.497 56.264 54.840 -0.122 0.000 0.745 174 L CB -0.530 41.463 42.059 -0.110 0.000 0.894 174 L HN 0.157 nan 8.230 nan 0.000 0.432 175 L N -1.623 119.557 121.223 -0.072 0.000 2.042 175 L HA -0.255 4.095 4.340 0.017 0.000 0.210 175 L C 2.315 179.225 176.870 0.066 0.000 1.076 175 L CA 1.706 56.549 54.840 0.006 0.000 0.749 175 L CB -1.017 41.058 42.059 0.027 0.000 0.893 175 L HN 0.274 nan 8.230 nan 0.000 0.432 176 T N -0.769 113.797 114.554 0.020 0.000 2.708 176 T HA -0.236 4.124 4.350 0.017 0.000 0.266 176 T C 1.946 176.650 174.700 0.007 0.000 1.037 176 T CA 1.335 63.447 62.100 0.021 0.000 1.146 176 T CB -0.103 68.775 68.868 0.016 0.000 0.865 176 T HN 0.211 nan 8.240 nan 0.000 0.435 177 K N -0.157 120.232 120.400 -0.018 0.000 2.283 177 K HA -0.028 4.302 4.320 0.017 0.000 0.202 177 K C 1.899 178.501 176.600 0.004 0.000 1.048 177 K CA 0.646 56.941 56.287 0.014 0.000 0.948 177 K CB -0.165 32.369 32.500 0.057 0.000 0.742 177 K HN 0.329 nan 8.250 nan 0.000 0.458 178 F N 1.524 121.294 119.950 -0.300 0.000 2.187 178 F HA -0.055 4.482 4.527 0.017 0.000 0.295 178 F C 1.590 177.389 175.800 -0.001 0.000 1.091 178 F CA 1.348 59.199 58.000 -0.249 0.000 1.308 178 F CB 0.043 38.840 39.000 -0.338 0.000 1.030 178 F HN -0.163 nan 8.300 nan 0.000 0.487 179 K N 0.093 120.370 120.400 -0.205 0.000 2.057 179 K HA -0.073 4.257 4.320 0.017 0.000 0.207 179 K C 1.192 177.677 176.600 -0.192 0.000 1.049 179 K CA 1.398 57.532 56.287 -0.256 0.000 0.931 179 K CB -0.797 31.668 32.500 -0.057 0.000 0.714 179 K HN 0.220 nan 8.250 nan 0.000 0.440 180 T N 0.000 114.500 114.554 -0.090 0.000 3.816 180 T HA 0.000 4.360 4.350 0.017 0.000 0.228 180 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 180 T CB 0.000 68.869 68.868 0.002 0.000 0.612 180 T HN 0.000 nan 8.240 nan 0.000 0.658