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 2ql2_1_D DATA FIRST_RESID 102 DATA SEQUENCE RRMKANARER NRMHGLNAAL DNLRKVVPCY SKTQKLSKIE TLRLAKNYIW DATA SEQUENCE ALSEILR 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 102 R HA 0.000 nan 4.340 nan 0.000 0.208 102 R C 0.000 176.303 176.300 0.005 0.000 0.893 102 R CA 0.000 56.102 56.100 0.004 0.000 0.921 102 R CB 0.000 30.302 30.300 0.004 0.000 0.687 103 R N 0.887 121.390 120.500 0.005 0.000 2.246 103 R HA 0.419 4.761 4.340 0.004 0.000 0.199 103 R C 2.211 178.515 176.300 0.007 0.000 0.984 103 R CA 1.452 57.555 56.100 0.005 0.000 1.015 103 R CB -0.999 29.303 30.300 0.005 0.000 0.930 103 R HN 0.610 nan 8.270 nan 0.000 0.475 104 M N 0.925 120.529 119.600 0.007 0.000 2.358 104 M HA -0.042 4.441 4.480 0.004 0.000 0.264 104 M C 2.899 179.205 176.300 0.010 0.000 1.064 104 M CA 2.056 57.361 55.300 0.008 0.000 1.093 104 M CB -0.267 32.338 32.600 0.008 0.000 1.401 104 M HN 0.488 nan 8.290 nan 0.000 0.440 105 K N 0.987 121.392 120.400 0.009 0.000 2.025 105 K HA 0.085 4.407 4.320 0.004 0.000 0.207 105 K C 2.189 178.796 176.600 0.011 0.000 1.049 105 K CA 1.635 57.927 56.287 0.009 0.000 0.933 105 K CB -1.430 31.074 32.500 0.007 0.000 0.714 105 K HN 0.465 nan 8.250 nan 0.000 0.438 106 A N 2.178 125.003 122.820 0.010 0.000 1.865 106 A HA -0.271 4.052 4.320 0.004 0.000 0.217 106 A C 2.238 179.830 177.584 0.012 0.000 1.191 106 A CA 1.986 54.029 52.037 0.010 0.000 0.623 106 A CB -0.597 18.407 19.000 0.007 0.000 0.826 106 A HN 0.640 nan 8.150 nan 0.000 0.444 107 N N 0.502 119.210 118.700 0.012 0.000 2.058 107 N HA -0.135 4.607 4.740 0.004 0.000 0.191 107 N C 1.957 177.481 175.510 0.023 0.000 1.037 107 N CA 1.731 54.790 53.050 0.015 0.000 0.848 107 N CB -0.845 37.651 38.487 0.014 0.000 1.021 107 N HN 0.474 nan 8.380 nan 0.000 0.422 108 A N 1.433 124.267 122.820 0.024 0.000 1.903 108 A HA -0.250 4.072 4.320 0.004 0.000 0.219 108 A C 2.584 180.191 177.584 0.037 0.000 1.191 108 A CA 3.114 55.169 52.037 0.031 0.000 0.638 108 A CB -1.103 17.910 19.000 0.022 0.000 0.823 108 A HN 0.452 nan 8.150 nan 0.000 0.451 109 R N -0.261 120.256 120.500 0.028 0.000 2.082 109 R HA -0.180 4.162 4.340 0.004 0.000 0.234 109 R C 2.035 178.355 176.300 0.033 0.000 1.136 109 R CA 2.342 58.458 56.100 0.028 0.000 0.935 109 R CB -1.407 28.904 30.300 0.019 0.000 0.842 109 R HN 0.671 nan 8.270 nan 0.000 0.430 110 E N 0.458 120.673 120.200 0.025 0.000 2.130 110 E HA -0.184 4.168 4.350 0.004 0.000 0.196 110 E C 2.186 178.799 176.600 0.023 0.000 0.998 110 E CA 1.950 58.361 56.400 0.018 0.000 0.806 110 E CB -0.239 29.467 29.700 0.009 0.000 0.738 110 E HN 0.679 nan 8.360 nan 0.000 0.459 111 R N -0.338 120.188 120.500 0.043 0.000 2.092 111 R HA -0.064 4.278 4.340 0.004 0.000 0.231 111 R C 2.236 178.641 176.300 0.176 0.000 1.119 111 R CA 1.291 57.432 56.100 0.068 0.000 0.970 111 R CB -0.414 29.952 30.300 0.110 0.000 0.864 111 R HN 0.229 nan 8.270 nan 0.000 0.440 112 N N 1.159 119.956 118.700 0.162 0.000 2.106 112 N HA -0.183 4.559 4.740 0.004 0.000 0.188 112 N C 1.807 177.394 175.510 0.128 0.000 1.029 112 N CA 1.302 54.452 53.050 0.167 0.000 0.848 112 N CB -0.019 38.515 38.487 0.079 0.000 1.007 112 N HN 0.035 nan 8.380 nan 0.000 0.423 113 R N -0.452 120.090 120.500 0.070 0.000 2.091 113 R HA -0.112 4.231 4.340 0.004 0.000 0.238 113 R C 1.854 178.174 176.300 0.034 0.000 1.136 113 R CA 1.454 57.581 56.100 0.044 0.000 0.959 113 R CB -0.143 30.172 30.300 0.025 0.000 0.856 113 R HN 0.287 nan 8.270 nan 0.000 0.437 114 M N -0.079 119.524 119.600 0.005 0.000 2.086 114 M HA -0.171 4.311 4.480 0.004 0.000 0.261 114 M C 2.135 178.406 176.300 -0.049 0.000 1.067 114 M CA 1.585 56.856 55.300 -0.048 0.000 1.116 114 M CB -1.392 31.139 32.600 -0.115 0.000 1.348 114 M HN 0.278 nan 8.290 nan 0.000 0.407 115 H N -0.366 118.709 119.070 0.008 0.000 2.390 115 H HA -0.099 4.459 4.556 0.003 0.000 0.298 115 H C 2.131 177.466 175.328 0.010 0.000 1.106 115 H CA 1.867 57.921 56.048 0.009 0.000 1.297 115 H CB -0.573 29.194 29.762 0.008 0.000 1.375 115 H HN 0.444 nan 8.280 nan 0.000 0.509 116 G N 0.556 109.432 108.800 0.128 0.000 2.402 116 G HA2 -0.185 3.777 3.960 0.004 0.000 0.216 116 G HA3 -0.185 3.777 3.960 0.004 0.000 0.216 116 G C 1.920 176.850 174.900 0.050 0.000 1.162 116 G CA 0.560 45.705 45.100 0.075 0.000 0.777 116 G HN 0.276 nan 8.290 nan 0.000 0.539 117 L N 1.239 122.482 121.223 0.034 0.000 1.989 117 L HA -0.060 4.282 4.340 0.004 0.000 0.211 117 L C 2.402 179.284 176.870 0.021 0.000 1.071 117 L CA 1.802 56.653 54.840 0.019 0.000 0.749 117 L CB -0.504 41.557 42.059 0.003 0.000 0.890 117 L HN 0.096 nan 8.230 nan 0.000 0.431 118 N N -0.220 118.490 118.700 0.016 0.000 2.289 118 N HA -0.146 4.596 4.740 0.004 0.000 0.184 118 N C 1.759 177.295 175.510 0.044 0.000 1.016 118 N CA 1.286 54.349 53.050 0.022 0.000 0.872 118 N CB -0.340 38.152 38.487 0.008 0.000 0.973 118 N HN 0.538 nan 8.380 nan 0.000 0.433 119 A N 1.218 124.072 122.820 0.056 0.000 1.858 119 A HA -0.024 4.298 4.320 0.004 0.000 0.216 119 A C 2.410 180.020 177.584 0.043 0.000 1.190 119 A CA 2.018 54.089 52.037 0.055 0.000 0.617 119 A CB -0.924 18.109 19.000 0.055 0.000 0.827 119 A HN 0.304 nan 8.150 nan 0.000 0.443 120 A N -0.769 122.073 122.820 0.037 0.000 1.933 120 A HA -0.044 4.279 4.320 0.004 0.000 0.218 120 A C 2.150 179.755 177.584 0.034 0.000 1.175 120 A CA 1.768 53.824 52.037 0.031 0.000 0.628 120 A CB -0.603 18.413 19.000 0.027 0.000 0.814 120 A HN 0.683 nan 8.150 nan 0.000 0.444 121 L N -0.062 121.182 121.223 0.035 0.000 2.046 121 L HA -0.150 4.193 4.340 0.004 0.000 0.208 121 L C 1.742 178.643 176.870 0.051 0.000 1.077 121 L CA 2.341 57.204 54.840 0.037 0.000 0.747 121 L CB -0.558 41.518 42.059 0.029 0.000 0.896 121 L HN 0.336 nan 8.230 nan 0.000 0.432 122 D N -0.499 119.936 120.400 0.058 0.000 2.144 122 D HA -0.171 4.471 4.640 0.004 0.000 0.199 122 D C 1.784 178.132 176.300 0.079 0.000 0.984 122 D CA 1.047 55.097 54.000 0.084 0.000 0.834 122 D CB -0.091 40.760 40.800 0.085 0.000 0.955 122 D HN 0.400 nan 8.370 nan 0.000 0.465 123 N N 0.662 119.390 118.700 0.047 0.000 2.166 123 N HA -0.129 4.613 4.740 0.004 0.000 0.186 123 N C 1.798 177.323 175.510 0.024 0.000 1.019 123 N CA 0.290 53.353 53.050 0.022 0.000 0.856 123 N CB -0.424 38.073 38.487 0.017 0.000 0.993 123 N HN 0.179 nan 8.380 nan 0.000 0.426 124 L N 1.554 122.802 121.223 0.042 0.000 2.056 124 L HA -0.010 4.332 4.340 0.004 0.000 0.207 124 L C 1.945 178.853 176.870 0.063 0.000 1.078 124 L CA 1.502 56.372 54.840 0.049 0.000 0.749 124 L CB -0.431 41.658 42.059 0.050 0.000 0.901 124 L HN 0.011 nan 8.230 nan 0.000 0.433 125 R N -0.392 120.161 120.500 0.089 0.000 2.170 125 R HA -0.190 4.152 4.340 0.004 0.000 0.242 125 R C 2.129 178.549 176.300 0.201 0.000 1.145 125 R CA 1.564 57.752 56.100 0.146 0.000 0.984 125 R CB -0.240 30.172 30.300 0.187 0.000 0.869 125 R HN 0.437 nan 8.270 nan 0.000 0.455 126 K N 0.092 120.525 120.400 0.055 0.000 2.167 126 K HA -0.046 4.276 4.320 0.004 0.000 0.203 126 K C 1.894 178.420 176.600 -0.122 0.000 1.052 126 K CA 1.188 57.349 56.287 -0.209 0.000 0.956 126 K CB 0.197 32.489 32.500 -0.346 0.000 0.735 126 K HN 0.132 nan 8.250 nan 0.000 0.451 127 V N -1.941 117.955 119.914 -0.029 0.000 3.623 127 V HA 0.115 4.237 4.120 0.004 0.000 0.271 127 V C 0.734 176.856 176.094 0.046 0.000 1.248 127 V CA -0.151 62.160 62.300 0.018 0.000 1.156 127 V CB -0.088 31.767 31.823 0.053 0.000 0.870 127 V HN -0.152 nan 8.190 nan 0.000 0.453 128 V N 1.196 121.111 119.914 0.002 0.000 2.834 128 V HA 0.491 4.613 4.120 0.004 0.000 0.313 128 V C -1.974 174.013 176.094 -0.178 0.000 1.060 128 V CA -1.771 60.464 62.300 -0.109 0.000 0.989 128 V CB 1.746 33.555 31.823 -0.024 0.000 1.041 128 V HN 0.337 nan 8.190 nan 0.000 0.459 129 P HA 0.226 nan 4.420 nan 0.000 0.271 129 P C 0.187 177.437 177.300 -0.084 0.000 1.233 129 P CA -0.001 62.959 63.100 -0.234 0.000 0.789 129 P CB 0.190 31.702 31.700 -0.314 0.000 0.951 130 C N -2.639 116.638 119.300 -0.038 0.000 4.617 130 C HA -0.193 4.270 4.460 0.004 0.000 0.260 130 C C 0.505 175.497 174.990 0.003 0.000 1.288 130 C CA -0.163 58.844 59.018 -0.019 0.000 1.668 130 C CB -3.305 24.414 27.740 -0.035 0.000 1.518 130 C HN 0.630 nan 8.230 nan 0.000 0.708 131 Y N 2.122 122.393 120.300 -0.049 0.000 2.569 131 Y HA 0.460 5.012 4.550 0.003 0.000 0.332 131 Y C 0.389 176.276 175.900 -0.022 0.000 1.120 131 Y CA 1.475 59.556 58.100 -0.031 0.000 1.416 131 Y CB 0.546 38.989 38.460 -0.027 0.000 1.210 131 Y HN 0.421 nan 8.280 nan 0.000 0.528 132 S N 3.869 119.189 115.700 -0.632 0.000 2.570 132 S HA 0.533 5.005 4.470 0.004 0.000 0.286 132 S C 0.606 174.891 174.600 -0.524 0.000 1.099 132 S CA -0.234 57.734 58.200 -0.386 0.000 0.913 132 S CB 1.479 64.557 63.200 -0.203 0.000 1.085 132 S HN 0.856 nan 8.310 nan 0.000 0.480 133 K N 0.550 120.810 120.400 -0.234 0.000 2.362 133 K HA 0.105 4.427 4.320 0.004 0.000 0.200 133 K C 0.779 177.297 176.600 -0.136 0.000 1.046 133 K CA 1.666 57.867 56.287 -0.143 0.000 0.952 133 K CB -0.874 31.610 32.500 -0.027 0.000 0.753 133 K HN 1.011 nan 8.250 nan 0.000 0.466 134 T N -2.515 111.956 114.554 -0.139 0.000 3.365 134 T HA 0.495 4.847 4.350 0.004 0.000 0.290 134 T C -0.592 174.049 174.700 -0.099 0.000 0.941 134 T CA -0.472 61.567 62.100 -0.101 0.000 1.522 134 T CB 0.237 69.069 68.868 -0.060 0.000 0.865 134 T HN 0.262 nan 8.240 nan 0.000 0.572 135 Q N 1.090 120.815 119.800 -0.125 0.000 4.098 135 Q HA 0.085 4.428 4.340 0.004 0.000 0.106 135 Q C -1.032 174.894 176.000 -0.123 0.000 0.728 135 Q CA -0.174 55.568 55.803 -0.101 0.000 0.900 135 Q CB 0.457 29.142 28.738 -0.090 0.000 1.506 135 Q HN 0.664 nan 8.270 nan 0.000 0.442 136 K N 1.721 122.053 120.400 -0.113 0.000 2.298 136 K HA 0.349 4.671 4.320 0.004 0.000 0.280 136 K C -0.417 176.147 176.600 -0.060 0.000 1.032 136 K CA -0.293 55.932 56.287 -0.103 0.000 0.958 136 K CB 0.628 33.079 32.500 -0.082 0.000 0.978 136 K HN 0.368 nan 8.250 nan 0.000 0.472 137 L N 3.662 124.857 121.223 -0.046 0.000 2.397 137 L HA 0.090 4.432 4.340 0.004 0.000 0.271 137 L C 0.811 177.673 176.870 -0.014 0.000 1.148 137 L CA -0.438 54.387 54.840 -0.025 0.000 0.825 137 L CB 1.247 43.297 42.059 -0.015 0.000 1.117 137 L HN 0.855 nan 8.230 nan 0.000 0.456 138 S N 2.038 117.730 115.700 -0.012 0.000 2.580 138 S HA -0.005 4.467 4.470 0.004 0.000 0.266 138 S C 0.996 175.595 174.600 -0.002 0.000 1.354 138 S CA -0.315 57.880 58.200 -0.008 0.000 1.008 138 S CB 0.971 64.166 63.200 -0.009 0.000 0.898 138 S HN 0.746 nan 8.310 nan 0.000 0.555 139 K N -0.053 120.346 120.400 -0.001 0.000 2.009 139 K HA -0.177 4.146 4.320 0.004 0.000 0.210 139 K C 1.979 178.582 176.600 0.005 0.000 1.049 139 K CA 1.712 58.001 56.287 0.003 0.000 0.929 139 K CB -0.444 32.056 32.500 -0.000 0.000 0.714 139 K HN 0.644 nan 8.250 nan 0.000 0.440 140 I N 2.011 122.582 120.570 0.001 0.000 2.163 140 I HA -0.250 3.922 4.170 0.004 0.000 0.243 140 I C 1.749 177.868 176.117 0.004 0.000 1.085 140 I CA 1.723 63.024 61.300 0.002 0.000 1.347 140 I CB -0.223 37.775 38.000 -0.002 0.000 1.044 140 I HN 0.279 nan 8.210 nan 0.000 0.408 141 E N -0.540 119.661 120.200 0.001 0.000 2.077 141 E HA -0.259 4.093 4.350 0.004 0.000 0.193 141 E C 2.146 178.752 176.600 0.009 0.000 0.989 141 E CA 1.915 58.316 56.400 0.002 0.000 0.800 141 E CB -0.349 29.349 29.700 -0.004 0.000 0.746 141 E HN 0.698 nan 8.360 nan 0.000 0.452 142 T N -0.303 114.258 114.554 0.012 0.000 2.904 142 T HA -0.063 4.290 4.350 0.004 0.000 0.267 142 T C 1.962 176.681 174.700 0.031 0.000 1.059 142 T CA 0.568 62.682 62.100 0.022 0.000 1.137 142 T CB -0.197 68.688 68.868 0.028 0.000 0.879 142 T HN 0.053 nan 8.240 nan 0.000 0.467 143 L N -0.107 121.132 121.223 0.026 0.000 2.093 143 L HA 0.068 4.410 4.340 0.004 0.000 0.208 143 L C 3.298 180.188 176.870 0.033 0.000 1.085 143 L CA 1.238 56.096 54.840 0.030 0.000 0.755 143 L CB -0.420 41.652 42.059 0.021 0.000 0.904 143 L HN 0.214 nan 8.230 nan 0.000 0.435 144 R N -0.389 120.126 120.500 0.024 0.000 2.062 144 R HA -0.138 4.204 4.340 0.004 0.000 0.229 144 R C 2.203 178.528 176.300 0.042 0.000 1.128 144 R CA 1.028 57.142 56.100 0.023 0.000 0.960 144 R CB -0.509 29.797 30.300 0.010 0.000 0.855 144 R HN 0.147 nan 8.270 nan 0.000 0.432 145 L N 1.135 122.382 121.223 0.041 0.000 2.046 145 L HA -0.086 4.256 4.340 0.004 0.000 0.208 145 L C 2.233 179.166 176.870 0.106 0.000 1.077 145 L CA 1.846 56.719 54.840 0.055 0.000 0.747 145 L CB -0.804 41.267 42.059 0.019 0.000 0.896 145 L HN 0.143 nan 8.230 nan 0.000 0.432 146 A N -0.256 122.623 122.820 0.098 0.000 1.892 146 A HA -0.262 4.060 4.320 0.004 0.000 0.218 146 A C 2.585 180.266 177.584 0.162 0.000 1.188 146 A CA 3.006 55.127 52.037 0.140 0.000 0.631 146 A CB -1.049 18.010 19.000 0.099 0.000 0.822 146 A HN 0.472 nan 8.150 nan 0.000 0.447 147 K N -0.092 120.379 120.400 0.119 0.000 2.025 147 K HA -0.168 4.154 4.320 0.004 0.000 0.207 147 K C 1.830 178.533 176.600 0.171 0.000 1.049 147 K CA 1.774 58.133 56.287 0.120 0.000 0.933 147 K CB -1.169 31.372 32.500 0.070 0.000 0.714 147 K HN 0.598 nan 8.250 nan 0.000 0.438 148 N N -0.553 118.240 118.700 0.156 0.000 2.043 148 N HA -0.159 4.583 4.740 0.004 0.000 0.193 148 N C 1.696 177.395 175.510 0.314 0.000 1.037 148 N CA 1.725 54.894 53.050 0.198 0.000 0.851 148 N CB -0.597 37.973 38.487 0.138 0.000 1.027 148 N HN 0.666 nan 8.380 nan 0.000 0.422 149 Y N 1.549 121.920 120.300 0.118 0.000 2.128 149 Y HA -0.168 4.383 4.550 0.003 0.000 0.284 149 Y C 2.352 178.313 175.900 0.102 0.000 1.154 149 Y CA 1.133 59.291 58.100 0.098 0.000 1.149 149 Y CB -0.146 38.354 38.460 0.066 0.000 0.976 149 Y HN -0.010 nan 8.280 nan 0.000 0.505 150 I N -0.526 120.114 120.570 0.117 0.000 2.335 150 I HA -0.359 3.813 4.170 0.004 0.000 0.251 150 I C 2.409 178.548 176.117 0.038 0.000 1.129 150 I CA 1.284 62.581 61.300 -0.005 0.000 1.402 150 I CB -0.585 37.453 38.000 0.063 0.000 1.069 150 I HN 0.585 nan 8.210 nan 0.000 0.424 151 W N 2.210 123.499 121.300 -0.019 0.000 2.378 151 W HA -0.212 4.450 4.660 0.003 0.000 0.313 151 W C 2.615 179.118 176.519 -0.027 0.000 1.197 151 W CA 1.739 59.076 57.345 -0.014 0.000 1.304 151 W CB -0.216 29.251 29.460 0.012 0.000 1.148 151 W HN 0.122 nan 8.180 nan 0.000 0.494 152 A N 1.381 124.273 122.820 0.121 0.000 1.892 152 A HA -0.245 4.077 4.320 0.004 0.000 0.218 152 A C 2.261 179.753 177.584 -0.153 0.000 1.188 152 A CA 2.276 54.320 52.037 0.011 0.000 0.631 152 A CB -1.272 17.828 19.000 0.165 0.000 0.822 152 A HN 0.404 nan 8.150 nan 0.000 0.447 153 L N 0.250 121.334 121.223 -0.232 0.000 1.994 153 L HA -0.215 4.127 4.340 0.004 0.000 0.208 153 L C 3.069 179.794 176.870 -0.241 0.000 1.071 153 L CA 1.843 56.520 54.840 -0.271 0.000 0.745 153 L CB -0.781 41.040 42.059 -0.396 0.000 0.892 153 L HN 0.632 nan 8.230 nan 0.000 0.431 154 S N -0.671 114.867 115.700 -0.269 0.000 2.419 154 S HA -0.249 4.223 4.470 0.004 0.000 0.235 154 S C 1.789 176.177 174.600 -0.353 0.000 1.019 154 S CA 1.514 59.544 58.200 -0.283 0.000 0.982 154 S CB -0.331 62.696 63.200 -0.287 0.000 0.789 154 S HN 0.383 nan 8.310 nan 0.000 0.490 155 E N 1.427 121.354 120.200 -0.454 0.000 2.106 155 E HA 0.051 4.404 4.350 0.004 0.000 0.192 155 E C 1.774 178.236 176.600 -0.229 0.000 0.984 155 E CA 1.180 57.325 56.400 -0.424 0.000 0.806 155 E CB -0.458 28.975 29.700 -0.445 0.000 0.750 155 E HN 0.686 nan 8.360 nan 0.000 0.458 156 I N 0.128 120.589 120.570 -0.181 0.000 2.286 156 I HA -0.249 3.923 4.170 0.004 0.000 0.248 156 I C 1.913 177.964 176.117 -0.110 0.000 1.115 156 I CA 0.852 62.083 61.300 -0.116 0.000 1.392 156 I CB -0.120 37.824 38.000 -0.093 0.000 1.065 156 I HN 0.170 nan 8.210 nan 0.000 0.418 157 L N 0.657 121.802 121.223 -0.131 0.000 2.291 157 L HA -0.060 4.282 4.340 0.004 0.000 0.214 157 L C 1.709 178.518 176.870 -0.102 0.000 1.120 157 L CA 0.236 55.011 54.840 -0.108 0.000 0.799 157 L CB -0.652 41.339 42.059 -0.112 0.000 0.925 157 L HN 0.332 nan 8.230 nan 0.000 0.446 158 R N 0.000 120.425 120.500 -0.125 0.000 2.786 158 R HA 0.000 4.342 4.340 0.004 0.000 0.208 158 R CA 0.000 56.037 56.100 -0.105 0.000 0.921 158 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535