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 1b8i_1_A DATA FIRST_RESID 88 DATA SEQUENCE FYPWMAXXXX XXXXXXXRQT YTRYQTLELE KEFHTNHYLT RRRRIEMAHA DATA SEQUENCE LSLTERQIKI WFQNRRMKLK KEI 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 88 F HA 0.000 nan 4.527 nan 0.000 0.000 88 F C 0.000 175.666 175.800 -0.223 0.000 0.000 88 F CA 0.000 57.845 58.000 -0.258 0.000 0.000 88 F CB 0.000 38.774 39.000 -0.377 0.000 0.000 89 Y N 5.719 126.053 120.300 0.056 0.000 2.805 89 Y HA 0.225 4.776 4.550 0.002 0.000 0.337 89 Y C -0.975 174.804 175.900 -0.202 0.000 1.252 89 Y CA -0.803 57.211 58.100 -0.144 0.000 1.515 89 Y CB -0.525 37.842 38.460 -0.155 0.000 1.305 89 Y HN -0.004 nan 8.280 nan 0.000 0.600 90 P HA -0.215 nan 4.420 nan 0.000 0.212 90 P C 1.686 178.966 177.300 -0.034 0.000 1.180 90 P CA 2.188 65.310 63.100 0.037 0.000 0.906 90 P CB -0.347 31.421 31.700 0.113 0.000 0.782 91 W N 0.129 121.472 121.300 0.071 0.000 2.337 91 W HA -0.126 4.536 4.660 0.002 0.000 0.272 91 W C 0.428 176.985 176.519 0.063 0.000 1.203 91 W CA 0.167 57.538 57.345 0.042 0.000 1.165 91 W CB -1.890 27.572 29.460 0.003 0.000 1.133 91 W HN -0.069 nan 8.180 nan 0.000 0.571 92 M N 1.996 121.016 119.600 -0.967 0.000 2.455 92 M HA 0.360 4.841 4.480 0.002 0.000 0.331 92 M C 1.008 177.111 176.300 -0.328 0.000 1.481 92 M CA 0.686 55.436 55.300 -0.917 0.000 1.362 92 M CB 0.112 32.184 32.600 -0.880 0.000 1.564 92 M HN 0.152 nan 8.290 nan 0.000 0.458 106 Q N 1.978 121.830 119.800 0.086 0.000 2.274 106 Q HA 0.455 4.796 4.340 0.002 0.000 0.260 106 Q C -0.816 175.267 176.000 0.137 0.000 0.974 106 Q CA -0.739 55.135 55.803 0.119 0.000 0.876 106 Q CB 2.251 31.086 28.738 0.162 0.000 1.297 106 Q HN 0.698 nan 8.270 nan 0.000 0.446 107 T N 0.847 115.471 114.554 0.118 0.000 2.845 107 T HA 0.325 4.676 4.350 0.002 0.000 0.288 107 T C -0.288 174.583 174.700 0.284 0.000 0.980 107 T CA -0.505 61.655 62.100 0.100 0.000 1.071 107 T CB 0.348 69.246 68.868 0.050 0.000 0.941 107 T HN 0.450 nan 8.240 nan 0.000 0.487 108 Y N 2.136 122.465 120.300 0.048 0.000 2.314 108 Y HA 0.352 4.904 4.550 0.002 0.000 0.334 108 Y C 1.750 177.668 175.900 0.031 0.000 1.266 108 Y CA -1.326 56.796 58.100 0.037 0.000 1.391 108 Y CB 0.255 38.734 38.460 0.032 0.000 1.306 108 Y HN 0.963 nan 8.280 nan 0.000 0.558 109 T N -1.992 112.667 114.554 0.176 0.000 2.788 109 T HA 0.405 4.756 4.350 0.002 0.000 0.287 109 T C 1.411 176.175 174.700 0.107 0.000 1.007 109 T CA -0.012 62.159 62.100 0.118 0.000 1.005 109 T CB 0.768 69.696 68.868 0.101 0.000 1.012 109 T HN 0.789 nan 8.240 nan 0.000 0.530 110 R N 0.126 120.684 120.500 0.097 0.000 2.105 110 R HA -0.070 4.271 4.340 0.002 0.000 0.239 110 R C 2.163 178.513 176.300 0.083 0.000 1.135 110 R CA 2.277 58.426 56.100 0.081 0.000 0.967 110 R CB -2.165 28.181 30.300 0.076 0.000 0.861 110 R HN 0.923 nan 8.270 nan 0.000 0.442 111 Y N 1.042 121.339 120.300 -0.005 0.000 2.263 111 Y HA -0.081 4.471 4.550 0.002 0.000 0.292 111 Y C 2.447 178.319 175.900 -0.046 0.000 1.130 111 Y CA 1.799 59.886 58.100 -0.022 0.000 1.179 111 Y CB 0.073 38.520 38.460 -0.023 0.000 0.998 111 Y HN 0.414 nan 8.280 nan 0.000 0.532 112 Q N -0.756 118.978 119.800 -0.109 0.000 2.050 112 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 112 Q C 2.126 177.951 176.000 -0.292 0.000 0.980 112 Q CA 2.241 57.907 55.803 -0.230 0.000 0.840 112 Q CB -0.230 28.431 28.738 -0.127 0.000 0.898 112 Q HN 0.412 nan 8.270 nan 0.000 0.424 113 T N 1.183 115.651 114.554 -0.143 0.000 2.708 113 T HA -0.135 4.216 4.350 0.002 0.000 0.266 113 T C 1.781 176.368 174.700 -0.190 0.000 1.037 113 T CA 0.880 62.904 62.100 -0.126 0.000 1.146 113 T CB -0.215 68.680 68.868 0.045 0.000 0.865 113 T HN 0.051 nan 8.240 nan 0.000 0.435 114 L N 1.199 122.323 121.223 -0.166 0.000 2.012 114 L HA -0.091 4.250 4.340 0.002 0.000 0.210 114 L C 2.637 179.371 176.870 -0.227 0.000 1.073 114 L CA 1.638 56.386 54.840 -0.154 0.000 0.748 114 L CB -0.562 41.420 42.059 -0.128 0.000 0.891 114 L HN 0.125 nan 8.230 nan 0.000 0.431 115 E N -0.571 119.397 120.200 -0.387 0.000 2.077 115 E HA -0.169 4.182 4.350 0.002 0.000 0.193 115 E C 2.360 178.792 176.600 -0.281 0.000 0.989 115 E CA 1.135 57.315 56.400 -0.366 0.000 0.800 115 E CB -0.357 29.021 29.700 -0.536 0.000 0.746 115 E HN 0.444 nan 8.360 nan 0.000 0.452 116 L N 0.996 121.944 121.223 -0.459 0.000 2.056 116 L HA -0.150 4.191 4.340 0.002 0.000 0.207 116 L C 2.419 179.027 176.870 -0.436 0.000 1.078 116 L CA 0.966 55.371 54.840 -0.724 0.000 0.749 116 L CB -0.317 40.651 42.059 -1.818 0.000 0.901 116 L HN -0.005 nan 8.230 nan 0.000 0.433 117 E N 0.415 120.482 120.200 -0.222 0.000 2.038 117 E HA -0.248 4.103 4.350 0.002 0.000 0.195 117 E C 2.086 178.792 176.600 0.177 0.000 1.000 117 E CA 1.154 57.618 56.400 0.107 0.000 0.803 117 E CB -0.189 29.559 29.700 0.081 0.000 0.750 117 E HN 0.359 nan 8.360 nan 0.000 0.448 118 K N 0.544 120.986 120.400 0.070 0.000 1.987 118 K HA -0.256 4.065 4.320 0.002 0.000 0.216 118 K C 2.173 178.903 176.600 0.218 0.000 1.051 118 K CA 1.892 58.242 56.287 0.105 0.000 0.942 118 K CB -0.207 32.305 32.500 0.021 0.000 0.722 118 K HN -0.060 nan 8.250 nan 0.000 0.444 119 E N 0.465 120.779 120.200 0.189 0.000 2.065 119 E HA -0.240 4.111 4.350 0.002 0.000 0.201 119 E C 1.781 178.640 176.600 0.432 0.000 1.016 119 E CA 1.760 58.331 56.400 0.286 0.000 0.818 119 E CB -0.534 29.364 29.700 0.331 0.000 0.749 119 E HN 0.336 nan 8.360 nan 0.000 0.453 120 F N 0.320 120.473 119.950 0.338 0.000 2.161 120 F HA -0.209 4.318 4.527 0.000 0.000 0.300 120 F C 2.356 178.360 175.800 0.341 0.000 1.089 120 F CA 2.301 60.512 58.000 0.351 0.000 1.282 120 F CB -0.604 38.459 39.000 0.105 0.000 1.010 120 F HN 0.302 nan 8.300 nan 0.000 0.485 121 H N -0.804 118.443 119.070 0.296 0.000 2.421 121 H HA -0.120 4.436 4.556 0.001 0.000 0.298 121 H C 2.383 177.761 175.328 0.084 0.000 1.087 121 H CA 2.171 58.328 56.048 0.182 0.000 1.330 121 H CB -0.245 29.616 29.762 0.165 0.000 1.388 121 H HN 0.386 nan 8.280 nan 0.000 0.526 122 T N -1.496 113.126 114.554 0.113 0.000 2.852 122 T HA -0.023 4.328 4.350 0.002 0.000 0.256 122 T C 0.141 174.816 174.700 -0.041 0.000 1.038 122 T CA 0.499 62.613 62.100 0.023 0.000 1.141 122 T CB -0.075 68.853 68.868 0.100 0.000 0.869 122 T HN 0.527 nan 8.240 nan 0.000 0.439 123 N N -0.023 118.696 118.700 0.033 0.000 2.287 123 N HA 0.380 5.121 4.740 0.002 0.000 0.289 123 N C -0.588 174.988 175.510 0.109 0.000 1.066 123 N CA -0.822 52.240 53.050 0.020 0.000 0.841 123 N CB 0.911 39.432 38.487 0.057 0.000 1.599 123 N HN -0.068 nan 8.380 nan 0.000 0.476 124 H N 0.208 119.176 119.070 -0.171 0.000 2.470 124 H HA 0.173 4.729 4.556 0.001 0.000 0.289 124 H C -0.480 174.811 175.328 -0.062 0.000 1.033 124 H CA 0.748 56.591 56.048 -0.341 0.000 1.331 124 H CB 0.010 29.581 29.762 -0.318 0.000 1.414 124 H HN 0.561 nan 8.280 nan 0.000 0.545 125 Y N -0.547 119.864 120.300 0.185 0.000 2.429 125 Y HA 0.439 4.989 4.550 0.001 0.000 0.342 125 Y C -0.537 175.329 175.900 -0.057 0.000 1.004 125 Y CA -1.042 57.118 58.100 0.099 0.000 1.075 125 Y CB 1.596 40.095 38.460 0.064 0.000 1.214 125 Y HN -0.175 nan 8.280 nan 0.000 0.455 126 L N 2.422 123.602 121.223 -0.072 0.000 2.341 126 L HA 0.554 4.895 4.340 0.002 0.000 0.278 126 L C -0.090 176.725 176.870 -0.092 0.000 1.005 126 L CA -0.458 54.259 54.840 -0.206 0.000 0.818 126 L CB 1.929 43.641 42.059 -0.578 0.000 1.259 126 L HN 0.721 nan 8.230 nan 0.000 0.418 127 T N 1.053 115.570 114.554 -0.061 0.000 2.860 127 T HA 0.139 4.490 4.350 0.002 0.000 0.299 127 T C 1.270 175.940 174.700 -0.050 0.000 1.045 127 T CA -0.496 61.583 62.100 -0.035 0.000 1.071 127 T CB 0.717 69.570 68.868 -0.025 0.000 0.985 127 T HN 0.594 nan 8.240 nan 0.000 0.537 128 R N 0.684 121.166 120.500 -0.030 0.000 2.127 128 R HA -0.160 4.181 4.340 0.002 0.000 0.238 128 R C 2.442 178.718 176.300 -0.039 0.000 1.134 128 R CA 1.556 57.637 56.100 -0.031 0.000 0.975 128 R CB -0.150 30.143 30.300 -0.013 0.000 0.865 128 R HN 0.676 nan 8.270 nan 0.000 0.447 129 R N -0.174 120.307 120.500 -0.031 0.000 2.073 129 R HA -0.023 4.318 4.340 0.002 0.000 0.229 129 R C 2.099 178.373 176.300 -0.042 0.000 1.120 129 R CA 1.083 57.167 56.100 -0.027 0.000 0.967 129 R CB -0.297 29.995 30.300 -0.012 0.000 0.862 129 R HN 0.006 nan 8.270 nan 0.000 0.436 130 R N 1.073 121.542 120.500 -0.052 0.000 2.096 130 R HA 0.016 4.357 4.340 0.002 0.000 0.235 130 R C 2.062 178.305 176.300 -0.095 0.000 1.127 130 R CA 1.695 57.756 56.100 -0.065 0.000 0.968 130 R CB -0.361 29.892 30.300 -0.078 0.000 0.861 130 R HN 0.394 nan 8.270 nan 0.000 0.440 131 R N -0.679 119.754 120.500 -0.113 0.000 2.115 131 R HA 0.040 4.381 4.340 0.002 0.000 0.226 131 R C 2.414 178.628 176.300 -0.143 0.000 1.100 131 R CA 1.034 57.061 56.100 -0.122 0.000 0.980 131 R CB -0.310 29.927 30.300 -0.104 0.000 0.875 131 R HN 0.182 nan 8.270 nan 0.000 0.445 132 I N 1.381 121.861 120.570 -0.151 0.000 2.286 132 I HA -0.241 3.930 4.170 0.002 0.000 0.248 132 I C 2.217 178.101 176.117 -0.388 0.000 1.115 132 I CA 1.392 62.534 61.300 -0.263 0.000 1.392 132 I CB -0.054 37.864 38.000 -0.137 0.000 1.065 132 I HN 0.205 nan 8.210 nan 0.000 0.418 133 E N 0.417 120.520 120.200 -0.161 0.000 2.001 133 E HA -0.229 4.122 4.350 0.002 0.000 0.193 133 E C 2.298 178.853 176.600 -0.075 0.000 0.994 133 E CA 1.349 57.712 56.400 -0.061 0.000 0.815 133 E CB -0.257 29.437 29.700 -0.010 0.000 0.770 133 E HN 0.408 nan 8.360 nan 0.000 0.453 134 M N 0.790 120.346 119.600 -0.073 0.000 2.108 134 M HA -0.247 4.234 4.480 0.002 0.000 0.257 134 M C 2.576 178.830 176.300 -0.076 0.000 1.071 134 M CA 1.573 56.839 55.300 -0.056 0.000 1.093 134 M CB -0.778 31.792 32.600 -0.049 0.000 1.345 134 M HN 0.137 nan 8.290 nan 0.000 0.403 135 A N 0.080 122.814 122.820 -0.144 0.000 1.859 135 A HA -0.230 4.091 4.320 0.002 0.000 0.217 135 A C 1.710 179.251 177.584 -0.070 0.000 1.198 135 A CA 2.140 54.088 52.037 -0.149 0.000 0.629 135 A CB -1.524 17.335 19.000 -0.236 0.000 0.830 135 A HN 0.633 nan 8.150 nan 0.000 0.446 136 H N -0.702 118.362 119.070 -0.009 0.000 2.387 136 H HA -0.004 4.553 4.556 0.002 0.000 0.299 136 H C 2.374 177.702 175.328 0.001 0.000 1.099 136 H CA 0.827 56.872 56.048 -0.005 0.000 1.315 136 H CB -0.062 29.699 29.762 -0.001 0.000 1.380 136 H HN 0.568 nan 8.280 nan 0.000 0.513 137 A N 0.727 123.613 122.820 0.111 0.000 2.015 137 A HA -0.062 4.259 4.320 0.002 0.000 0.219 137 A C 1.723 179.357 177.584 0.084 0.000 1.163 137 A CA 1.184 53.272 52.037 0.085 0.000 0.646 137 A CB -0.120 18.915 19.000 0.058 0.000 0.806 137 A HN 0.349 nan 8.150 nan 0.000 0.448 138 L N -1.822 119.422 121.223 0.035 0.000 3.122 138 L HA 0.239 4.580 4.340 0.002 0.000 0.274 138 L C 0.381 177.240 176.870 -0.019 0.000 1.222 138 L CA 0.098 54.951 54.840 0.022 0.000 1.028 138 L CB 0.265 42.282 42.059 -0.070 0.000 1.386 138 L HN 0.117 nan 8.230 nan 0.000 0.578 139 S N 0.937 116.637 115.700 0.001 0.000 3.682 139 S HA -0.142 4.329 4.470 0.002 0.000 0.354 139 S C -0.010 174.552 174.600 -0.064 0.000 1.034 139 S CA 0.712 58.905 58.200 -0.012 0.000 1.084 139 S CB -1.476 61.717 63.200 -0.011 0.000 0.903 139 S HN 0.348 nan 8.310 nan 0.000 0.470 140 L N 0.037 121.210 121.223 -0.082 0.000 2.283 140 L HA 0.680 5.021 4.340 0.002 0.000 0.259 140 L C 0.943 177.778 176.870 -0.058 0.000 1.027 140 L CA -0.795 53.971 54.840 -0.123 0.000 0.828 140 L CB 1.799 43.723 42.059 -0.225 0.000 1.380 140 L HN 0.349 nan 8.230 nan 0.000 0.425 141 T N -4.002 110.534 114.554 -0.030 0.000 2.862 141 T HA 0.141 4.492 4.350 0.002 0.000 0.276 141 T C 0.710 175.403 174.700 -0.012 0.000 0.974 141 T CA -0.478 61.618 62.100 -0.008 0.000 0.966 141 T CB 1.477 70.357 68.868 0.021 0.000 1.072 141 T HN 0.657 nan 8.240 nan 0.000 0.538 142 E N 0.044 120.232 120.200 -0.020 0.000 2.106 142 E HA -0.139 4.212 4.350 0.002 0.000 0.192 142 E C 2.138 178.755 176.600 0.027 0.000 0.984 142 E CA 0.826 57.212 56.400 -0.024 0.000 0.806 142 E CB -0.126 29.554 29.700 -0.034 0.000 0.750 142 E HN 0.674 nan 8.360 nan 0.000 0.458 143 R N 0.220 120.746 120.500 0.044 0.000 2.075 143 R HA -0.112 4.229 4.340 0.002 0.000 0.232 143 R C 2.455 178.824 176.300 0.115 0.000 1.126 143 R CA 1.481 57.623 56.100 0.071 0.000 0.963 143 R CB -0.019 30.318 30.300 0.063 0.000 0.858 143 R HN 0.250 nan 8.270 nan 0.000 0.435 144 Q N -0.119 119.755 119.800 0.124 0.000 2.124 144 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 144 Q C 2.071 178.242 176.000 0.284 0.000 0.977 144 Q CA 1.103 57.030 55.803 0.206 0.000 0.850 144 Q CB 0.070 28.908 28.738 0.167 0.000 0.901 144 Q HN 0.324 nan 8.270 nan 0.000 0.429 145 I N 0.973 121.667 120.570 0.207 0.000 2.202 145 I HA -0.247 3.924 4.170 0.002 0.000 0.242 145 I C 2.291 178.642 176.117 0.389 0.000 1.091 145 I CA 1.355 62.827 61.300 0.287 0.000 1.368 145 I CB -1.044 37.029 38.000 0.121 0.000 1.058 145 I HN 0.233 nan 8.210 nan 0.000 0.410 146 K N 1.445 121.976 120.400 0.218 0.000 2.001 146 K HA -0.203 4.118 4.320 0.002 0.000 0.214 146 K C 2.203 178.955 176.600 0.253 0.000 1.050 146 K CA 1.811 58.211 56.287 0.188 0.000 0.934 146 K CB -0.207 32.359 32.500 0.109 0.000 0.718 146 K HN 0.179 nan 8.250 nan 0.000 0.443 147 I N -0.401 120.298 120.570 0.215 0.000 2.286 147 I HA -0.265 3.906 4.170 0.002 0.000 0.248 147 I C 2.219 178.443 176.117 0.178 0.000 1.115 147 I CA 1.248 62.647 61.300 0.165 0.000 1.392 147 I CB -0.303 37.777 38.000 0.132 0.000 1.065 147 I HN 0.457 nan 8.210 nan 0.000 0.418 148 W N 1.105 122.484 121.300 0.132 0.000 2.363 148 W HA -0.240 4.421 4.660 0.002 0.000 0.296 148 W C 2.051 178.540 176.519 -0.050 0.000 1.212 148 W CA 1.431 58.804 57.345 0.047 0.000 1.260 148 W CB -0.242 29.296 29.460 0.130 0.000 1.131 148 W HN -0.016 nan 8.180 nan 0.000 0.530 149 F N 0.359 120.464 119.950 0.258 0.000 2.259 149 F HA -0.121 4.407 4.527 0.002 0.000 0.298 149 F C 2.531 178.272 175.800 -0.099 0.000 1.088 149 F CA 1.710 59.787 58.000 0.129 0.000 1.358 149 F CB -0.866 38.278 39.000 0.241 0.000 1.040 149 F HN -0.088 nan 8.300 nan 0.000 0.505 150 Q N -0.138 119.711 119.800 0.083 0.000 2.079 150 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 150 Q C 1.867 177.777 176.000 -0.151 0.000 0.974 150 Q CA 1.286 57.080 55.803 -0.015 0.000 0.840 150 Q CB -0.169 28.581 28.738 0.019 0.000 0.898 150 Q HN 0.344 nan 8.270 nan 0.000 0.430 151 N N 0.311 118.855 118.700 -0.260 0.000 2.216 151 N HA -0.116 4.625 4.740 0.002 0.000 0.183 151 N C 1.667 176.852 175.510 -0.541 0.000 1.017 151 N CA 0.823 53.651 53.050 -0.369 0.000 0.861 151 N CB -0.143 38.093 38.487 -0.419 0.000 0.986 151 N HN 0.037 nan 8.380 nan 0.000 0.428 152 R N 1.670 121.672 120.500 -0.829 0.000 2.120 152 R HA 0.106 4.447 4.340 0.002 0.000 0.234 152 R C 2.006 177.863 176.300 -0.739 0.000 1.123 152 R CA 1.178 56.621 56.100 -1.095 0.000 0.975 152 R CB -0.168 29.056 30.300 -1.795 0.000 0.866 152 R HN 0.159 nan 8.270 nan 0.000 0.446 153 R N -1.024 119.229 120.500 -0.412 0.000 2.073 153 R HA 0.025 4.366 4.340 0.002 0.000 0.229 153 R C 1.925 178.134 176.300 -0.152 0.000 1.120 153 R CA 1.412 57.410 56.100 -0.170 0.000 0.967 153 R CB -0.122 30.119 30.300 -0.098 0.000 0.862 153 R HN 0.196 nan 8.270 nan 0.000 0.436 154 M N 0.599 120.093 119.600 -0.177 0.000 2.374 154 M HA -0.114 4.367 4.480 0.002 0.000 0.264 154 M C 1.942 178.147 176.300 -0.159 0.000 1.067 154 M CA 1.331 56.550 55.300 -0.135 0.000 1.103 154 M CB -0.480 32.043 32.600 -0.129 0.000 1.402 154 M HN 0.064 nan 8.290 nan 0.000 0.444 155 K N 0.352 120.607 120.400 -0.242 0.000 2.076 155 K HA -0.118 4.203 4.320 0.002 0.000 0.204 155 K C 1.970 178.463 176.600 -0.178 0.000 1.051 155 K CA 0.667 56.811 56.287 -0.238 0.000 0.949 155 K CB -0.017 32.274 32.500 -0.350 0.000 0.726 155 K HN 0.190 nan 8.250 nan 0.000 0.443 156 L N 2.133 123.247 121.223 -0.180 0.000 2.093 156 L HA -0.120 4.221 4.340 0.002 0.000 0.208 156 L C 2.232 179.084 176.870 -0.029 0.000 1.085 156 L CA 1.857 56.651 54.840 -0.077 0.000 0.755 156 L CB -0.567 41.487 42.059 -0.009 0.000 0.904 156 L HN 0.096 nan 8.230 nan 0.000 0.435 157 K N 0.194 120.574 120.400 -0.034 0.000 2.147 157 K HA -0.199 4.122 4.320 0.002 0.000 0.205 157 K C 1.213 177.799 176.600 -0.022 0.000 1.049 157 K CA 1.286 57.567 56.287 -0.010 0.000 0.936 157 K CB -0.183 32.311 32.500 -0.010 0.000 0.722 157 K HN 0.246 nan 8.250 nan 0.000 0.446 158 K N 1.355 121.727 120.400 -0.047 0.000 3.233 158 K HA -0.016 4.305 4.320 0.002 0.000 0.283 158 K C -0.721 175.857 176.600 -0.037 0.000 1.209 158 K CA 0.285 56.544 56.287 -0.046 0.000 1.197 158 K CB 0.140 32.600 32.500 -0.067 0.000 1.431 158 K HN 0.184 nan 8.250 nan 0.000 0.326 159 E N 0.175 120.363 120.200 -0.019 0.000 3.315 159 E HA 0.212 4.563 4.350 0.002 0.000 0.153 159 E C -0.791 175.811 176.600 0.002 0.000 0.934 159 E CA -0.030 56.365 56.400 -0.009 0.000 1.426 159 E CB 0.533 30.232 29.700 -0.003 0.000 1.048 159 E HN 0.203 nan 8.360 nan 0.000 0.422 160 I N 0.000 120.570 120.570 -0.000 0.000 2.984 160 I HA 0.000 4.171 4.170 0.002 0.000 0.288 160 I CA 0.000 61.303 61.300 0.005 0.000 1.566 160 I CB 0.000 38.005 38.000 0.007 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494