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 2o8x_1_A DATA FIRST_RESID 116 DATA SEQUENCE MGFEDLVEVT TMIADLTTDQ REALLLTQLL GLSYADAAAV CGCPVGTIRS DATA SEQUENCE RVARARDALL A 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 116 M HA 0.000 nan 4.480 nan 0.000 0.227 116 M C 0.000 176.350 176.300 0.084 0.000 1.140 116 M CA 0.000 55.368 55.300 0.114 0.000 0.988 116 M CB 0.000 32.674 32.600 0.123 0.000 1.302 117 G N -0.845 107.997 108.800 0.070 0.000 2.887 117 G HA2 0.261 4.221 3.960 0.000 0.000 0.211 117 G HA3 0.261 4.221 3.960 0.000 0.000 0.211 117 G C 0.725 175.544 174.900 -0.134 0.000 1.152 117 G CA 0.129 45.194 45.100 -0.059 0.000 0.769 117 G HN 0.362 nan 8.290 nan 0.000 0.541 118 F N 1.347 121.298 119.950 0.000 0.000 2.456 118 F HA 0.137 4.664 4.527 0.000 0.000 0.298 118 F C 2.496 178.296 175.800 0.000 0.000 1.104 118 F CA 0.672 58.672 58.000 0.000 0.000 1.435 118 F CB 0.203 39.203 39.000 0.000 0.000 1.078 118 F HN 0.138 nan 8.300 nan 0.000 0.546 119 E N 0.497 120.806 120.200 0.182 0.000 2.209 119 E HA -0.203 4.147 4.350 0.000 0.000 0.196 119 E C 1.187 177.826 176.600 0.065 0.000 0.993 119 E CA 1.566 58.029 56.400 0.105 0.000 0.819 119 E CB -0.240 29.503 29.700 0.073 0.000 0.745 119 E HN 0.497 nan 8.360 nan 0.000 0.477 120 D N 0.710 121.135 120.400 0.041 0.000 2.144 120 D HA -0.045 4.595 4.640 0.000 0.000 0.207 120 D C 2.097 178.405 176.300 0.015 0.000 0.970 120 D CA 0.483 54.492 54.000 0.015 0.000 0.853 120 D CB -0.448 40.346 40.800 -0.010 0.000 1.007 120 D HN 0.063 nan 8.370 nan 0.000 0.469 121 L N 1.061 122.286 121.223 0.002 0.000 2.197 121 L HA -0.163 4.177 4.340 0.000 0.000 0.215 121 L C 2.415 179.307 176.870 0.037 0.000 1.095 121 L CA 0.979 55.820 54.840 0.002 0.000 0.764 121 L CB -0.671 41.371 42.059 -0.028 0.000 0.897 121 L HN 0.110 nan 8.230 nan 0.000 0.436 122 V N -4.160 115.792 119.914 0.063 0.000 2.500 122 V HA -0.065 4.055 4.120 0.000 0.000 0.243 122 V C 2.231 178.347 176.094 0.038 0.000 1.039 122 V CA 0.943 63.279 62.300 0.059 0.000 1.053 122 V CB -0.378 31.490 31.823 0.076 0.000 0.695 122 V HN 0.307 nan 8.190 nan 0.000 0.463 123 E N 0.433 120.653 120.200 0.034 0.000 2.110 123 E HA -0.153 4.197 4.350 0.000 0.000 0.193 123 E C 2.191 178.801 176.600 0.017 0.000 0.988 123 E CA 1.720 58.134 56.400 0.023 0.000 0.804 123 E CB 0.069 29.781 29.700 0.021 0.000 0.745 123 E HN 0.552 nan 8.360 nan 0.000 0.458 124 V N 0.125 120.048 119.914 0.015 0.000 2.302 124 V HA -0.173 3.947 4.120 0.000 0.000 0.243 124 V C 2.636 178.737 176.094 0.012 0.000 1.036 124 V CA 2.083 64.389 62.300 0.010 0.000 1.020 124 V CB -0.337 31.488 31.823 0.004 0.000 0.657 124 V HN 0.369 nan 8.190 nan 0.000 0.453 125 T N -0.868 113.695 114.554 0.015 0.000 3.072 125 T HA -0.123 4.227 4.350 0.000 0.000 0.266 125 T C 1.616 176.327 174.700 0.017 0.000 1.127 125 T CA 1.790 63.900 62.100 0.016 0.000 1.107 125 T CB -0.365 68.516 68.868 0.022 0.000 0.910 125 T HN 0.660 nan 8.240 nan 0.000 0.513 126 T N 0.135 114.700 114.554 0.018 0.000 2.985 126 T HA 0.195 4.545 4.350 0.000 0.000 0.266 126 T C 1.907 176.615 174.700 0.013 0.000 1.076 126 T CA 0.619 62.728 62.100 0.016 0.000 1.135 126 T CB -0.213 68.666 68.868 0.018 0.000 0.890 126 T HN 0.328 nan 8.240 nan 0.000 0.480 127 M N 1.398 121.005 119.600 0.012 0.000 2.134 127 M HA 0.244 4.724 4.480 0.000 0.000 0.262 127 M C 2.245 178.551 176.300 0.010 0.000 1.076 127 M CA 1.155 56.461 55.300 0.010 0.000 1.143 127 M CB -0.405 32.200 32.600 0.009 0.000 1.346 127 M HN 0.264 nan 8.290 nan 0.000 0.421 128 I N -1.526 119.050 120.570 0.010 0.000 3.102 128 I HA -0.095 4.076 4.170 0.000 0.000 0.278 128 I C 1.790 177.913 176.117 0.010 0.000 1.316 128 I CA 1.049 62.355 61.300 0.010 0.000 1.425 128 I CB -0.734 37.271 38.000 0.009 0.000 1.073 128 I HN 0.128 nan 8.210 nan 0.000 0.503 129 A N 0.896 123.722 122.820 0.010 0.000 2.095 129 A HA 0.011 4.331 4.320 0.000 0.000 0.212 129 A C 1.609 179.199 177.584 0.009 0.000 1.162 129 A CA 0.589 52.632 52.037 0.010 0.000 0.753 129 A CB -0.199 18.808 19.000 0.011 0.000 0.840 129 A HN 0.376 nan 8.150 nan 0.000 0.468 130 D N -0.162 120.243 120.400 0.009 0.000 2.347 130 D HA 0.147 4.787 4.640 0.000 0.000 0.213 130 D C 1.001 177.306 176.300 0.008 0.000 0.985 130 D CA 0.215 54.220 54.000 0.008 0.000 0.879 130 D CB 0.077 40.882 40.800 0.008 0.000 0.919 130 D HN 0.394 nan 8.370 nan 0.000 0.526 131 L N -0.341 120.888 121.223 0.009 0.000 2.671 131 L HA 0.148 4.488 4.340 0.000 0.000 0.188 131 L C 1.419 178.294 176.870 0.009 0.000 1.165 131 L CA -0.180 54.665 54.840 0.009 0.000 0.926 131 L CB 0.070 42.136 42.059 0.011 0.000 1.664 131 L HN -0.162 nan 8.230 nan 0.000 0.512 132 T N -1.524 113.036 114.554 0.010 0.000 2.924 132 T HA 0.066 4.416 4.350 0.000 0.000 0.301 132 T C 1.026 175.731 174.700 0.009 0.000 1.120 132 T CA 0.269 62.374 62.100 0.008 0.000 0.940 132 T CB 1.114 69.987 68.868 0.009 0.000 1.591 132 T HN 0.826 nan 8.240 nan 0.000 0.578 133 T N -1.484 113.076 114.554 0.009 0.000 3.031 133 T HA 0.027 4.377 4.350 0.000 0.000 0.254 133 T C 1.294 176.001 174.700 0.012 0.000 1.060 133 T CA 0.725 62.831 62.100 0.010 0.000 1.135 133 T CB -0.287 68.586 68.868 0.008 0.000 0.896 133 T HN 0.290 nan 8.240 nan 0.000 0.472 134 D N 1.397 121.804 120.400 0.012 0.000 2.219 134 D HA -0.019 4.621 4.640 0.000 0.000 0.205 134 D C 2.316 178.627 176.300 0.018 0.000 0.970 134 D CA 0.935 54.943 54.000 0.014 0.000 0.851 134 D CB -0.095 40.712 40.800 0.011 0.000 0.943 134 D HN 0.612 nan 8.370 nan 0.000 0.488 135 Q N -0.269 119.541 119.800 0.017 0.000 2.062 135 Q HA -0.004 4.336 4.340 0.000 0.000 0.196 135 Q C 2.227 178.240 176.000 0.022 0.000 0.967 135 Q CA 0.539 56.354 55.803 0.021 0.000 0.832 135 Q CB 0.098 28.846 28.738 0.017 0.000 0.899 135 Q HN 0.114 nan 8.270 nan 0.000 0.442 136 R N 1.114 121.624 120.500 0.017 0.000 2.094 136 R HA -0.229 4.111 4.340 0.000 0.000 0.239 136 R C 2.152 178.462 176.300 0.016 0.000 1.137 136 R CA 1.814 57.923 56.100 0.015 0.000 0.943 136 R CB -0.074 30.233 30.300 0.012 0.000 0.850 136 R HN 0.281 nan 8.270 nan 0.000 0.433 137 E N -0.543 119.666 120.200 0.016 0.000 2.033 137 E HA -0.260 4.090 4.350 0.000 0.000 0.199 137 E C 1.833 178.447 176.600 0.022 0.000 1.011 137 E CA 1.494 57.904 56.400 0.017 0.000 0.815 137 E CB -0.154 29.556 29.700 0.017 0.000 0.755 137 E HN 0.481 nan 8.360 nan 0.000 0.451 138 A N 1.097 123.937 122.820 0.033 0.000 1.851 138 A HA -0.218 4.102 4.320 0.000 0.000 0.216 138 A C 2.215 179.828 177.584 0.047 0.000 1.195 138 A CA 1.636 53.704 52.037 0.053 0.000 0.622 138 A CB -0.959 18.082 19.000 0.070 0.000 0.831 138 A HN 0.374 nan 8.150 nan 0.000 0.444 139 L N -0.310 120.937 121.223 0.042 0.000 2.043 139 L HA -0.191 4.149 4.340 0.000 0.000 0.212 139 L C 2.412 179.287 176.870 0.009 0.000 1.075 139 L CA 1.778 56.636 54.840 0.030 0.000 0.752 139 L CB -0.271 41.803 42.059 0.026 0.000 0.891 139 L HN 0.447 nan 8.230 nan 0.000 0.432 140 L N -1.426 119.802 121.223 0.008 0.000 2.027 140 L HA -0.239 4.101 4.340 0.000 0.000 0.206 140 L C 2.525 179.389 176.870 -0.009 0.000 1.074 140 L CA 1.454 56.294 54.840 -0.000 0.000 0.745 140 L CB -0.551 41.509 42.059 0.003 0.000 0.898 140 L HN 0.341 nan 8.230 nan 0.000 0.433 141 L N -0.424 120.795 121.223 -0.007 0.000 2.012 141 L HA -0.224 4.116 4.340 0.000 0.000 0.210 141 L C 2.817 179.662 176.870 -0.042 0.000 1.073 141 L CA 2.101 56.931 54.840 -0.017 0.000 0.748 141 L CB -0.990 41.066 42.059 -0.005 0.000 0.891 141 L HN 0.465 nan 8.230 nan 0.000 0.431 142 T N -3.935 110.585 114.554 -0.056 0.000 2.857 142 T HA -0.111 4.239 4.350 0.000 0.000 0.266 142 T C 1.788 176.428 174.700 -0.101 0.000 1.048 142 T CA 0.661 62.685 62.100 -0.125 0.000 1.139 142 T CB -0.010 68.732 68.868 -0.210 0.000 0.874 142 T HN 0.214 nan 8.240 nan 0.000 0.455 143 Q N 0.201 119.967 119.800 -0.057 0.000 2.304 143 Q HA 0.383 4.723 4.340 0.000 0.000 0.204 143 Q C 2.255 178.235 176.000 -0.033 0.000 0.936 143 Q CA 0.381 56.157 55.803 -0.044 0.000 0.878 143 Q CB -0.701 28.022 28.738 -0.026 0.000 0.983 143 Q HN 0.442 nan 8.270 nan 0.000 0.516 144 L N 0.364 121.572 121.223 -0.025 0.000 2.034 144 L HA -0.033 4.307 4.340 0.000 0.000 0.203 144 L C 1.761 178.616 176.870 -0.024 0.000 1.074 144 L CA 1.301 56.129 54.840 -0.020 0.000 0.748 144 L CB -0.582 41.469 42.059 -0.013 0.000 0.905 144 L HN 0.090 nan 8.230 nan 0.000 0.439 145 L N 0.897 122.105 121.223 -0.026 0.000 2.465 145 L HA 0.187 4.527 4.340 0.000 0.000 0.224 145 L C 1.620 178.466 176.870 -0.039 0.000 1.145 145 L CA 1.153 55.976 54.840 -0.028 0.000 0.834 145 L CB -1.480 40.564 42.059 -0.024 0.000 0.944 145 L HN 0.541 nan 8.230 nan 0.000 0.451 146 G N -0.065 108.703 108.800 -0.052 0.000 2.283 146 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 146 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 146 G C 0.402 175.253 174.900 -0.083 0.000 1.029 146 G CA 0.287 45.346 45.100 -0.069 0.000 0.840 146 G HN 0.313 nan 8.290 nan 0.000 0.505 147 L N 0.758 121.929 121.223 -0.086 0.000 2.452 147 L HA 0.405 4.745 4.340 0.000 0.000 0.267 147 L C 1.670 178.449 176.870 -0.152 0.000 1.188 147 L CA 0.062 54.849 54.840 -0.088 0.000 0.821 147 L CB 0.765 42.789 42.059 -0.059 0.000 1.102 147 L HN 0.499 nan 8.230 nan 0.000 0.470 148 S N 0.710 116.338 115.700 -0.119 0.000 2.596 148 S HA 0.033 4.503 4.470 0.000 0.000 0.260 148 S C 0.967 175.473 174.600 -0.156 0.000 1.336 148 S CA -0.218 57.893 58.200 -0.149 0.000 0.993 148 S CB 0.223 63.394 63.200 -0.047 0.000 0.923 148 S HN 0.473 nan 8.310 nan 0.000 0.567 149 Y N 0.630 120.929 120.300 -0.001 0.000 2.224 149 Y HA -0.091 4.459 4.550 0.000 0.000 0.289 149 Y C 2.858 178.757 175.900 -0.000 0.000 1.146 149 Y CA 1.292 59.391 58.100 -0.001 0.000 1.182 149 Y CB -0.793 37.666 38.460 -0.001 0.000 0.983 149 Y HN 0.826 nan 8.280 nan 0.000 0.524 150 A N 0.159 123.063 122.820 0.139 0.000 1.902 150 A HA -0.205 4.115 4.320 0.000 0.000 0.217 150 A C 1.754 179.369 177.584 0.052 0.000 1.181 150 A CA 2.123 54.209 52.037 0.081 0.000 0.623 150 A CB -0.670 18.363 19.000 0.056 0.000 0.818 150 A HN 0.337 nan 8.150 nan 0.000 0.443 151 D N -0.103 120.315 120.400 0.031 0.000 2.084 151 D HA -0.000 4.640 4.640 0.000 0.000 0.196 151 D C 2.329 178.641 176.300 0.019 0.000 0.985 151 D CA 1.579 55.588 54.000 0.014 0.000 0.826 151 D CB -0.507 40.289 40.800 -0.005 0.000 0.978 151 D HN 0.373 nan 8.370 nan 0.000 0.456 152 A N 1.170 124.004 122.820 0.023 0.000 1.859 152 A HA -0.159 4.162 4.320 0.000 0.000 0.217 152 A C 2.333 179.948 177.584 0.052 0.000 1.198 152 A CA 2.881 54.939 52.037 0.035 0.000 0.629 152 A CB -1.120 17.910 19.000 0.050 0.000 0.830 152 A HN 0.244 nan 8.150 nan 0.000 0.446 153 A N -0.244 122.621 122.820 0.074 0.000 1.892 153 A HA 0.036 4.356 4.320 0.000 0.000 0.218 153 A C 2.566 180.171 177.584 0.036 0.000 1.188 153 A CA 2.843 54.914 52.037 0.057 0.000 0.631 153 A CB -1.319 17.716 19.000 0.059 0.000 0.822 153 A HN 1.272 nan 8.150 nan 0.000 0.447 154 A N -0.589 122.250 122.820 0.032 0.000 1.842 154 A HA -0.136 4.184 4.320 0.000 0.000 0.217 154 A C 2.213 179.807 177.584 0.017 0.000 1.206 154 A CA 2.326 54.375 52.037 0.021 0.000 0.630 154 A CB -1.411 17.600 19.000 0.017 0.000 0.839 154 A HN 0.632 nan 8.150 nan 0.000 0.447 155 V N -0.875 119.049 119.914 0.016 0.000 2.313 155 V HA -0.412 3.708 4.120 0.000 0.000 0.253 155 V C 2.583 178.685 176.094 0.014 0.000 1.070 155 V CA 2.394 64.702 62.300 0.013 0.000 1.057 155 V CB -1.056 30.773 31.823 0.011 0.000 0.653 155 V HN 0.738 nan 8.190 nan 0.000 0.450 156 C N -0.304 119.007 119.300 0.018 0.000 2.514 156 C HA 0.388 4.848 4.460 0.000 0.000 0.271 156 C C 1.796 176.795 174.990 0.015 0.000 1.399 156 C CA 0.173 59.201 59.018 0.018 0.000 1.765 156 C CB -1.168 26.587 27.740 0.024 0.000 1.893 156 C HN 0.925 nan 8.230 nan 0.000 0.531 157 G N 0.982 109.791 108.800 0.015 0.000 2.298 157 G HA2 -0.187 3.773 3.960 0.000 0.000 0.287 157 G HA3 -0.187 3.773 3.960 0.000 0.000 0.287 157 G C -0.127 174.780 174.900 0.012 0.000 1.075 157 G CA 0.283 45.391 45.100 0.012 0.000 0.960 157 G HN 0.977 nan 8.290 nan 0.000 0.502 158 C N -2.205 117.104 119.300 0.015 0.000 3.236 158 C HA 0.995 5.455 4.460 0.000 0.000 0.312 158 C C -2.058 172.940 174.990 0.013 0.000 1.374 158 C CA -1.821 57.204 59.018 0.012 0.000 1.455 158 C CB 1.823 29.570 27.740 0.011 0.000 1.834 158 C HN 0.406 nan 8.230 nan 0.000 0.460 159 P HA 0.154 nan 4.420 nan 0.000 0.269 159 P C 1.244 178.545 177.300 0.001 0.000 1.215 159 P CA 0.241 63.343 63.100 0.003 0.000 0.780 159 P CB 0.560 32.256 31.700 -0.005 0.000 0.898 160 V N 0.184 120.099 119.914 0.002 0.000 2.469 160 V HA -0.162 3.958 4.120 0.000 0.000 0.251 160 V C 2.444 178.496 176.094 -0.071 0.000 1.064 160 V CA 2.170 64.466 62.300 -0.007 0.000 1.066 160 V CB -2.322 29.504 31.823 0.006 0.000 0.667 160 V HN 0.661 nan 8.190 nan 0.000 0.461 161 G N 0.169 108.931 108.800 -0.063 0.000 2.440 161 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 161 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 161 G C 1.560 176.411 174.900 -0.082 0.000 1.154 161 G CA 1.630 46.680 45.100 -0.083 0.000 0.767 161 G HN 0.504 nan 8.290 nan 0.000 0.552 162 T N 1.729 116.254 114.554 -0.048 0.000 2.674 162 T HA -0.074 4.276 4.350 0.000 0.000 0.265 162 T C 2.389 177.069 174.700 -0.032 0.000 1.039 162 T CA 1.051 63.132 62.100 -0.032 0.000 1.150 162 T CB -0.139 68.721 68.868 -0.013 0.000 0.864 162 T HN 0.122 nan 8.240 nan 0.000 0.427 163 I N 1.179 121.739 120.570 -0.017 0.000 2.118 163 I HA -0.219 3.951 4.170 0.000 0.000 0.241 163 I C 2.687 178.765 176.117 -0.065 0.000 1.070 163 I CA 1.580 62.894 61.300 0.024 0.000 1.327 163 I CB -1.033 37.044 38.000 0.130 0.000 1.034 163 I HN 0.198 nan 8.210 nan 0.000 0.405 164 R N 1.262 121.590 120.500 -0.287 0.000 2.133 164 R HA -0.247 4.093 4.340 0.000 0.000 0.245 164 R C 2.701 178.877 176.300 -0.207 0.000 1.137 164 R CA 2.814 58.618 56.100 -0.492 0.000 0.947 164 R CB -0.287 29.743 30.300 -0.449 0.000 0.865 164 R HN 0.603 nan 8.270 nan 0.000 0.437 165 S N -0.429 115.198 115.700 -0.120 0.000 2.377 165 S HA -0.083 4.387 4.470 0.000 0.000 0.223 165 S C 1.966 176.550 174.600 -0.026 0.000 1.030 165 S CA 0.688 58.850 58.200 -0.062 0.000 0.970 165 S CB -0.279 62.893 63.200 -0.048 0.000 0.830 165 S HN 0.337 nan 8.310 nan 0.000 0.473 166 R N 0.774 121.266 120.500 -0.013 0.000 2.112 166 R HA -0.106 4.234 4.340 0.000 0.000 0.242 166 R C 2.626 178.944 176.300 0.030 0.000 1.137 166 R CA 1.814 57.921 56.100 0.012 0.000 0.944 166 R CB -1.220 29.094 30.300 0.023 0.000 0.857 166 R HN 0.523 nan 8.270 nan 0.000 0.435 167 V N 0.217 120.166 119.914 0.058 0.000 2.490 167 V HA -0.173 3.947 4.120 0.000 0.000 0.250 167 V C 2.123 178.249 176.094 0.054 0.000 1.061 167 V CA 2.046 64.396 62.300 0.084 0.000 1.064 167 V CB -0.522 31.410 31.823 0.181 0.000 0.670 167 V HN 0.367 nan 8.190 nan 0.000 0.461 168 A N 0.753 123.587 122.820 0.025 0.000 1.877 168 A HA -0.188 4.132 4.320 0.000 0.000 0.216 168 A C 2.389 179.979 177.584 0.010 0.000 1.186 168 A CA 1.998 54.042 52.037 0.011 0.000 0.620 168 A CB -0.681 18.311 19.000 -0.013 0.000 0.822 168 A HN 0.608 nan 8.150 nan 0.000 0.443 169 R N -0.611 119.893 120.500 0.006 0.000 2.096 169 R HA -0.098 4.242 4.340 0.000 0.000 0.235 169 R C 2.489 178.796 176.300 0.012 0.000 1.127 169 R CA 1.192 57.296 56.100 0.006 0.000 0.968 169 R CB -0.556 29.746 30.300 0.004 0.000 0.861 169 R HN 0.531 nan 8.270 nan 0.000 0.440 170 A N 1.407 124.238 122.820 0.018 0.000 1.908 170 A HA -0.192 4.128 4.320 0.000 0.000 0.218 170 A C 2.177 179.772 177.584 0.019 0.000 1.181 170 A CA 1.303 53.352 52.037 0.021 0.000 0.627 170 A CB -0.388 18.630 19.000 0.029 0.000 0.818 170 A HN 0.226 nan 8.150 nan 0.000 0.445 171 R N -0.873 119.640 120.500 0.023 0.000 2.066 171 R HA -0.129 4.211 4.340 0.000 0.000 0.232 171 R C 1.994 178.302 176.300 0.014 0.000 1.131 171 R CA 1.407 57.519 56.100 0.020 0.000 0.955 171 R CB -0.430 29.885 30.300 0.025 0.000 0.851 171 R HN 0.525 nan 8.270 nan 0.000 0.432 172 D N 0.363 120.770 120.400 0.012 0.000 2.116 172 D HA -0.160 4.481 4.640 0.000 0.000 0.193 172 D C 1.754 178.058 176.300 0.007 0.000 0.998 172 D CA 1.737 55.742 54.000 0.008 0.000 0.836 172 D CB -0.141 40.663 40.800 0.006 0.000 0.951 172 D HN 0.247 nan 8.370 nan 0.000 0.449 173 A N -0.218 122.607 122.820 0.008 0.000 1.908 173 A HA -0.140 4.180 4.320 0.000 0.000 0.218 173 A C 2.130 179.719 177.584 0.007 0.000 1.181 173 A CA 1.083 53.125 52.037 0.007 0.000 0.627 173 A CB -0.692 18.313 19.000 0.008 0.000 0.818 173 A HN 0.302 nan 8.150 nan 0.000 0.445 174 L N -0.808 120.420 121.223 0.008 0.000 2.478 174 L HA 0.112 4.452 4.340 0.000 0.000 0.223 174 L C 1.934 178.808 176.870 0.007 0.000 1.140 174 L CA 0.927 55.771 54.840 0.008 0.000 0.842 174 L CB -0.193 41.871 42.059 0.008 0.000 0.953 174 L HN 0.346 nan 8.230 nan 0.000 0.452 175 L N -1.723 119.504 121.223 0.007 0.000 2.513 175 L HA 0.272 4.613 4.340 0.000 0.000 0.222 175 L C 1.608 178.481 176.870 0.005 0.000 1.096 175 L CA -0.133 54.711 54.840 0.005 0.000 0.857 175 L CB -0.423 41.639 42.059 0.006 0.000 1.026 175 L HN 0.127 nan 8.230 nan 0.000 0.469 176 A N 0.000 122.823 122.820 0.005 0.000 2.254 176 A HA 0.000 4.320 4.320 0.000 0.000 0.244 176 A CA 0.000 52.040 52.037 0.004 0.000 0.836 176 A CB 0.000 19.003 19.000 0.005 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486