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_C 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 0.000 176.327 176.300 0.046 0.000 1.140 116 M CA 0.000 55.354 55.300 0.089 0.000 0.988 116 M CB 0.000 32.652 32.600 0.087 0.000 1.302 117 G N 1.788 110.596 108.800 0.014 0.000 2.552 117 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 117 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 117 G C 0.360 175.235 174.900 -0.043 0.000 1.174 117 G CA 0.678 45.769 45.100 -0.016 0.000 0.955 117 G HN 0.514 nan 8.290 nan 0.000 0.546 118 F N 1.864 121.814 119.950 -0.000 0.000 2.307 118 F HA 0.043 4.570 4.527 -0.000 0.000 0.301 118 F C 2.602 178.401 175.800 -0.000 0.000 1.076 118 F CA 2.020 60.020 58.000 -0.000 0.000 1.383 118 F CB -0.116 38.884 39.000 -0.000 0.000 1.055 118 F HN 0.579 nan 8.300 nan 0.000 0.526 119 E N 0.360 120.667 120.200 0.179 0.000 2.097 119 E HA -0.248 4.102 4.350 0.000 0.000 0.196 119 E C 1.713 178.352 176.600 0.065 0.000 1.000 119 E CA 1.594 58.056 56.400 0.103 0.000 0.804 119 E CB -0.028 29.714 29.700 0.069 0.000 0.740 119 E HN 0.347 nan 8.360 nan 0.000 0.454 120 D N 0.037 120.457 120.400 0.034 0.000 2.081 120 D HA -0.149 4.491 4.640 0.000 0.000 0.194 120 D C 2.031 178.337 176.300 0.010 0.000 0.986 120 D CA 0.892 54.897 54.000 0.008 0.000 0.837 120 D CB -0.349 40.439 40.800 -0.020 0.000 0.985 120 D HN 0.106 nan 8.370 nan 0.000 0.448 121 L N 0.881 122.097 121.223 -0.011 0.000 2.129 121 L HA -0.177 4.163 4.340 0.000 0.000 0.212 121 L C 2.475 179.361 176.870 0.028 0.000 1.087 121 L CA 0.847 55.680 54.840 -0.012 0.000 0.757 121 L CB -1.144 40.889 42.059 -0.044 0.000 0.896 121 L HN -0.042 nan 8.230 nan 0.000 0.434 122 V N 0.555 120.506 119.914 0.061 0.000 2.214 122 V HA -0.356 3.764 4.120 0.000 0.000 0.247 122 V C 2.522 178.639 176.094 0.038 0.000 1.051 122 V CA 2.246 64.587 62.300 0.068 0.000 1.003 122 V CB -1.258 30.613 31.823 0.080 0.000 0.635 122 V HN 0.681 nan 8.190 nan 0.000 0.447 123 E N 0.746 120.965 120.200 0.030 0.000 2.153 123 E HA -0.161 4.190 4.350 0.000 0.000 0.194 123 E C 1.970 178.578 176.600 0.014 0.000 0.988 123 E CA 1.677 58.090 56.400 0.020 0.000 0.811 123 E CB -0.666 29.044 29.700 0.017 0.000 0.746 123 E HN 0.358 nan 8.360 nan 0.000 0.466 124 V N 1.679 121.599 119.914 0.010 0.000 2.252 124 V HA -0.321 3.799 4.120 0.000 0.000 0.249 124 V C 2.410 178.508 176.094 0.007 0.000 1.056 124 V CA 2.407 64.710 62.300 0.005 0.000 1.022 124 V CB -1.092 30.731 31.823 -0.001 0.000 0.641 124 V HN 0.462 nan 8.190 nan 0.000 0.445 125 T N 0.138 114.700 114.554 0.013 0.000 2.897 125 T HA -0.180 4.170 4.350 0.000 0.000 0.271 125 T C 1.858 176.565 174.700 0.012 0.000 1.084 125 T CA 1.952 64.060 62.100 0.014 0.000 1.123 125 T CB -0.429 68.453 68.868 0.024 0.000 0.865 125 T HN 0.832 nan 8.240 nan 0.000 0.496 126 T N 0.278 114.840 114.554 0.013 0.000 3.009 126 T HA 0.138 4.488 4.350 0.000 0.000 0.258 126 T C 2.073 176.777 174.700 0.007 0.000 1.063 126 T CA 0.212 62.318 62.100 0.010 0.000 1.139 126 T CB -0.385 68.491 68.868 0.012 0.000 0.890 126 T HN 0.240 nan 8.240 nan 0.000 0.471 127 M N 1.161 120.765 119.600 0.006 0.000 2.088 127 M HA -0.095 4.385 4.480 0.000 0.000 0.256 127 M C 2.265 178.567 176.300 0.002 0.000 1.071 127 M CA 1.753 57.056 55.300 0.004 0.000 1.097 127 M CB -0.967 31.635 32.600 0.003 0.000 1.315 127 M HN 0.185 nan 8.290 nan 0.000 0.406 128 I N 0.875 121.447 120.570 0.002 0.000 2.091 128 I HA -0.253 3.917 4.170 0.000 0.000 0.239 128 I C 2.803 178.919 176.117 -0.000 0.000 1.061 128 I CA 2.023 63.323 61.300 -0.000 0.000 1.317 128 I CB -1.771 36.228 38.000 -0.000 0.000 1.031 128 I HN 0.291 nan 8.210 nan 0.000 0.401 129 A N 0.182 123.002 122.820 0.001 0.000 2.070 129 A HA -0.194 4.126 4.320 0.000 0.000 0.220 129 A C 1.858 179.443 177.584 0.001 0.000 1.159 129 A CA 1.633 53.671 52.037 0.001 0.000 0.656 129 A CB -0.573 18.429 19.000 0.004 0.000 0.800 129 A HN 0.437 nan 8.150 nan 0.000 0.453 130 D N -0.169 120.232 120.400 0.002 0.000 2.312 130 D HA 0.051 4.691 4.640 0.000 0.000 0.211 130 D C 0.784 177.084 176.300 0.000 0.000 0.964 130 D CA 0.202 54.203 54.000 0.002 0.000 0.877 130 D CB -0.181 40.620 40.800 0.003 0.000 0.924 130 D HN 0.433 nan 8.370 nan 0.000 0.515 131 L N 1.092 122.314 121.223 -0.001 0.000 2.483 131 L HA -0.001 4.339 4.340 0.000 0.000 0.277 131 L C 1.508 178.376 176.870 -0.002 0.000 1.248 131 L CA -0.066 54.772 54.840 -0.002 0.000 0.825 131 L CB -0.062 41.994 42.059 -0.004 0.000 1.096 131 L HN 0.002 nan 8.230 nan 0.000 0.512 132 T N -2.915 111.638 114.554 -0.003 0.000 2.802 132 T HA -0.017 4.333 4.350 0.000 0.000 0.305 132 T C 1.251 175.948 174.700 -0.005 0.000 1.053 132 T CA -0.015 62.084 62.100 -0.003 0.000 1.058 132 T CB 1.163 70.029 68.868 -0.002 0.000 0.988 132 T HN 0.838 nan 8.240 nan 0.000 0.539 133 T N 0.137 114.688 114.554 -0.005 0.000 2.665 133 T HA -0.194 4.156 4.350 0.000 0.000 0.268 133 T C 1.422 176.117 174.700 -0.010 0.000 1.035 133 T CA 2.148 64.244 62.100 -0.007 0.000 1.151 133 T CB -0.942 67.923 68.868 -0.005 0.000 0.862 133 T HN 0.683 nan 8.240 nan 0.000 0.438 134 D N 1.209 121.604 120.400 -0.009 0.000 2.084 134 D HA -0.105 4.535 4.640 0.000 0.000 0.194 134 D C 2.600 178.890 176.300 -0.017 0.000 0.990 134 D CA 1.649 55.642 54.000 -0.012 0.000 0.826 134 D CB -0.493 40.302 40.800 -0.008 0.000 0.971 134 D HN 0.750 nan 8.370 nan 0.000 0.453 135 Q N 0.446 120.238 119.800 -0.013 0.000 2.061 135 Q HA -0.177 4.164 4.340 0.000 0.000 0.204 135 Q C 2.276 178.263 176.000 -0.022 0.000 0.984 135 Q CA 1.047 56.840 55.803 -0.017 0.000 0.846 135 Q CB -0.376 28.356 28.738 -0.009 0.000 0.902 135 Q HN 0.222 nan 8.270 nan 0.000 0.421 136 R N 1.156 121.646 120.500 -0.017 0.000 2.105 136 R HA -0.185 4.155 4.340 0.000 0.000 0.239 136 R C 2.248 178.533 176.300 -0.025 0.000 1.135 136 R CA 1.621 57.710 56.100 -0.018 0.000 0.967 136 R CB -0.062 30.230 30.300 -0.012 0.000 0.861 136 R HN 0.427 nan 8.270 nan 0.000 0.442 137 E N -0.132 120.052 120.200 -0.025 0.000 2.031 137 E HA -0.205 4.145 4.350 0.000 0.000 0.193 137 E C 1.814 178.386 176.600 -0.046 0.000 0.994 137 E CA 1.261 57.643 56.400 -0.030 0.000 0.800 137 E CB -0.141 29.544 29.700 -0.025 0.000 0.752 137 E HN 0.452 nan 8.360 nan 0.000 0.447 138 A N 1.228 124.016 122.820 -0.053 0.000 1.883 138 A HA -0.205 4.115 4.320 0.000 0.000 0.217 138 A C 2.200 179.720 177.584 -0.106 0.000 1.186 138 A CA 1.549 53.536 52.037 -0.084 0.000 0.624 138 A CB -0.753 18.201 19.000 -0.077 0.000 0.822 138 A HN 0.393 nan 8.150 nan 0.000 0.444 139 L N -0.723 120.455 121.223 -0.075 0.000 2.156 139 L HA -0.016 4.324 4.340 0.000 0.000 0.208 139 L C 2.259 179.093 176.870 -0.061 0.000 1.095 139 L CA 1.162 55.960 54.840 -0.069 0.000 0.770 139 L CB -0.130 41.904 42.059 -0.041 0.000 0.914 139 L HN 0.399 nan 8.230 nan 0.000 0.439 140 L N -1.452 119.741 121.223 -0.050 0.000 2.072 140 L HA -0.169 4.171 4.340 0.000 0.000 0.205 140 L C 2.403 179.244 176.870 -0.047 0.000 1.079 140 L CA 0.960 55.776 54.840 -0.040 0.000 0.752 140 L CB -0.409 41.633 42.059 -0.029 0.000 0.906 140 L HN 0.295 nan 8.230 nan 0.000 0.436 141 L N -0.266 120.921 121.223 -0.061 0.000 2.017 141 L HA -0.209 4.131 4.340 0.000 0.000 0.208 141 L C 2.765 179.587 176.870 -0.081 0.000 1.073 141 L CA 2.101 56.902 54.840 -0.065 0.000 0.745 141 L CB -0.774 41.240 42.059 -0.073 0.000 0.894 141 L HN 0.436 nan 8.230 nan 0.000 0.432 142 T N -4.391 110.088 114.554 -0.124 0.000 3.023 142 T HA -0.067 4.283 4.350 0.000 0.000 0.266 142 T C 1.664 176.320 174.700 -0.073 0.000 1.093 142 T CA 0.550 62.563 62.100 -0.144 0.000 1.129 142 T CB 0.157 68.842 68.868 -0.304 0.000 0.899 142 T HN 0.232 nan 8.240 nan 0.000 0.491 143 Q N -0.221 119.546 119.800 -0.056 0.000 2.511 143 Q HA 0.404 4.744 4.340 0.000 0.000 0.236 143 Q C 2.090 178.077 176.000 -0.021 0.000 0.893 143 Q CA 0.238 56.023 55.803 -0.029 0.000 0.947 143 Q CB -0.385 28.338 28.738 -0.025 0.000 1.110 143 Q HN 0.454 nan 8.270 nan 0.000 0.591 144 L N 0.323 121.532 121.223 -0.024 0.000 2.068 144 L HA -0.003 4.337 4.340 0.000 0.000 0.204 144 L C 1.661 178.521 176.870 -0.015 0.000 1.076 144 L CA 1.308 56.137 54.840 -0.017 0.000 0.753 144 L CB -0.262 41.787 42.059 -0.017 0.000 0.910 144 L HN 0.059 nan 8.230 nan 0.000 0.439 145 L N 0.372 121.583 121.223 -0.020 0.000 2.249 145 L HA 0.344 4.684 4.340 0.000 0.000 0.207 145 L C 1.539 178.401 176.870 -0.014 0.000 1.090 145 L CA 1.010 55.841 54.840 -0.016 0.000 0.802 145 L CB -1.109 40.939 42.059 -0.019 0.000 0.947 145 L HN 0.415 nan 8.230 nan 0.000 0.453 146 G N 0.513 109.301 108.800 -0.020 0.000 2.272 146 G HA2 -0.262 3.698 3.960 0.000 0.000 0.280 146 G HA3 -0.262 3.698 3.960 0.000 0.000 0.280 146 G C 0.121 175.018 174.900 -0.005 0.000 1.067 146 G CA 0.121 45.214 45.100 -0.012 0.000 0.902 146 G HN 0.241 nan 8.290 nan 0.000 0.500 147 L N 0.633 121.844 121.223 -0.020 0.000 2.436 147 L HA 0.462 4.802 4.340 0.000 0.000 0.265 147 L C 1.568 178.445 176.870 0.013 0.000 1.168 147 L CA -0.277 54.559 54.840 -0.007 0.000 0.815 147 L CB 0.645 42.692 42.059 -0.021 0.000 1.109 147 L HN 0.442 nan 8.230 nan 0.000 0.462 148 S N -0.013 115.721 115.700 0.056 0.000 2.572 148 S HA -0.005 4.465 4.470 0.000 0.000 0.267 148 S C 0.825 175.517 174.600 0.154 0.000 1.361 148 S CA -0.359 57.925 58.200 0.140 0.000 1.009 148 S CB 0.147 63.412 63.200 0.108 0.000 0.888 148 S HN 0.412 nan 8.310 nan 0.000 0.553 149 Y N 0.932 121.232 120.300 -0.001 0.000 2.207 149 Y HA -0.113 4.438 4.550 0.000 0.000 0.287 149 Y C 2.750 178.650 175.900 -0.000 0.000 1.156 149 Y CA 0.897 58.996 58.100 -0.001 0.000 1.182 149 Y CB -1.449 37.010 38.460 -0.001 0.000 0.979 149 Y HN 0.834 nan 8.280 nan 0.000 0.521 150 A N 0.140 123.059 122.820 0.165 0.000 1.865 150 A HA -0.228 4.092 4.320 0.000 0.000 0.217 150 A C 2.017 179.632 177.584 0.051 0.000 1.191 150 A CA 2.256 54.344 52.037 0.085 0.000 0.623 150 A CB -0.826 18.210 19.000 0.061 0.000 0.826 150 A HN 0.348 nan 8.150 nan 0.000 0.444 151 D N -0.473 119.952 120.400 0.043 0.000 2.123 151 D HA 0.043 4.683 4.640 0.000 0.000 0.200 151 D C 2.292 178.594 176.300 0.002 0.000 0.976 151 D CA 1.344 55.355 54.000 0.019 0.000 0.831 151 D CB -0.408 40.401 40.800 0.015 0.000 0.974 151 D HN 0.382 nan 8.370 nan 0.000 0.469 152 A N 1.083 123.895 122.820 -0.013 0.000 1.873 152 A HA -0.160 4.160 4.320 0.000 0.000 0.218 152 A C 2.319 179.890 177.584 -0.022 0.000 1.193 152 A CA 2.606 54.617 52.037 -0.043 0.000 0.629 152 A CB -0.912 18.021 19.000 -0.111 0.000 0.826 152 A HN 0.246 nan 8.150 nan 0.000 0.447 153 A N -0.464 122.357 122.820 0.001 0.000 1.972 153 A HA 0.173 4.493 4.320 0.000 0.000 0.219 153 A C 2.476 180.065 177.584 0.008 0.000 1.169 153 A CA 2.090 54.133 52.037 0.011 0.000 0.635 153 A CB -0.935 18.084 19.000 0.033 0.000 0.810 153 A HN 1.069 nan 8.150 nan 0.000 0.446 154 A N -0.431 122.395 122.820 0.009 0.000 1.858 154 A HA -0.000 4.320 4.320 0.000 0.000 0.216 154 A C 2.216 179.800 177.584 0.001 0.000 1.190 154 A CA 1.736 53.777 52.037 0.006 0.000 0.617 154 A CB -1.113 17.892 19.000 0.008 0.000 0.827 154 A HN 0.391 nan 8.150 nan 0.000 0.443 155 V N -0.453 119.458 119.914 -0.004 0.000 2.231 155 V HA -0.398 3.722 4.120 0.000 0.000 0.250 155 V C 2.578 178.667 176.094 -0.008 0.000 1.058 155 V CA 2.391 64.686 62.300 -0.008 0.000 1.022 155 V CB -1.098 30.717 31.823 -0.014 0.000 0.640 155 V HN 0.714 nan 8.190 nan 0.000 0.445 156 C N 0.056 119.350 119.300 -0.010 0.000 2.500 156 C HA 0.381 4.841 4.460 0.000 0.000 0.273 156 C C 1.779 176.767 174.990 -0.004 0.000 1.428 156 C CA -0.041 58.971 59.018 -0.009 0.000 1.766 156 C CB -1.371 26.361 27.740 -0.014 0.000 1.817 156 C HN 0.927 nan 8.230 nan 0.000 0.543 157 G N 1.153 109.953 108.800 -0.001 0.000 2.350 157 G HA2 -0.194 3.766 3.960 0.000 0.000 0.298 157 G HA3 -0.194 3.766 3.960 0.000 0.000 0.298 157 G C -0.107 174.796 174.900 0.004 0.000 1.037 157 G CA 0.330 45.431 45.100 0.002 0.000 1.074 157 G HN 0.959 nan 8.290 nan 0.000 0.511 158 C N -2.177 117.127 119.300 0.006 0.000 3.236 158 C HA 0.977 5.437 4.460 0.000 0.000 0.312 158 C C -2.065 172.934 174.990 0.016 0.000 1.374 158 C CA -2.032 56.992 59.018 0.009 0.000 1.455 158 C CB 1.687 29.432 27.740 0.008 0.000 1.834 158 C HN 0.414 nan 8.230 nan 0.000 0.460 159 P HA 0.114 nan 4.420 nan 0.000 0.267 159 P C 1.097 178.421 177.300 0.039 0.000 1.200 159 P CA 0.265 63.380 63.100 0.025 0.000 0.772 159 P CB 0.514 32.227 31.700 0.022 0.000 0.855 160 V N 2.961 122.905 119.914 0.050 0.000 2.324 160 V HA -0.250 3.870 4.120 0.000 0.000 0.250 160 V C 2.734 178.890 176.094 0.103 0.000 1.060 160 V CA 2.748 65.100 62.300 0.087 0.000 1.042 160 V CB -1.743 30.129 31.823 0.082 0.000 0.650 160 V HN 0.854 nan 8.190 nan 0.000 0.450 161 G N -0.796 108.043 108.800 0.065 0.000 2.505 161 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 161 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 161 G C 1.665 176.604 174.900 0.064 0.000 1.145 161 G CA 1.770 46.904 45.100 0.058 0.000 0.761 161 G HN 0.469 nan 8.290 nan 0.000 0.571 162 T N 1.444 116.027 114.554 0.050 0.000 2.652 162 T HA -0.114 4.237 4.350 0.000 0.000 0.267 162 T C 2.376 177.101 174.700 0.042 0.000 1.039 162 T CA 1.243 63.365 62.100 0.037 0.000 1.153 162 T CB -0.161 68.720 68.868 0.023 0.000 0.863 162 T HN 0.178 nan 8.240 nan 0.000 0.428 163 I N 0.810 121.409 120.570 0.048 0.000 2.179 163 I HA -0.145 4.025 4.170 0.000 0.000 0.242 163 I C 2.654 178.820 176.117 0.083 0.000 1.088 163 I CA 1.401 62.709 61.300 0.015 0.000 1.357 163 I CB -1.004 36.967 38.000 -0.049 0.000 1.051 163 I HN 0.191 nan 8.210 nan 0.000 0.409 164 R N 0.764 121.418 120.500 0.257 0.000 2.119 164 R HA -0.214 4.127 4.340 0.000 0.000 0.246 164 R C 2.705 179.112 176.300 0.178 0.000 1.146 164 R CA 2.157 58.473 56.100 0.360 0.000 0.962 164 R CB -0.277 30.148 30.300 0.208 0.000 0.863 164 R HN 0.337 nan 8.270 nan 0.000 0.442 165 S N -0.178 115.582 115.700 0.100 0.000 2.357 165 S HA -0.076 4.394 4.470 0.000 0.000 0.221 165 S C 1.865 176.489 174.600 0.041 0.000 1.031 165 S CA 0.715 58.950 58.200 0.058 0.000 0.982 165 S CB -0.039 63.185 63.200 0.040 0.000 0.853 165 S HN 0.276 nan 8.310 nan 0.000 0.458 166 R N 0.655 121.171 120.500 0.026 0.000 2.096 166 R HA -0.020 4.320 4.340 0.000 0.000 0.235 166 R C 2.278 178.579 176.300 0.002 0.000 1.127 166 R CA 1.363 57.467 56.100 0.005 0.000 0.968 166 R CB -1.191 29.102 30.300 -0.012 0.000 0.861 166 R HN 0.420 nan 8.270 nan 0.000 0.440 167 V N 1.281 121.198 119.914 0.005 0.000 2.453 167 V HA -0.149 3.971 4.120 0.000 0.000 0.247 167 V C 2.611 178.727 176.094 0.036 0.000 1.048 167 V CA 1.588 63.891 62.300 0.005 0.000 1.049 167 V CB -0.772 31.045 31.823 -0.010 0.000 0.672 167 V HN 0.301 nan 8.190 nan 0.000 0.457 168 A N 0.224 123.078 122.820 0.057 0.000 1.883 168 A HA -0.249 4.071 4.320 0.000 0.000 0.217 168 A C 2.412 180.013 177.584 0.028 0.000 1.186 168 A CA 2.023 54.089 52.037 0.048 0.000 0.624 168 A CB -0.487 18.542 19.000 0.048 0.000 0.822 168 A HN 0.487 nan 8.150 nan 0.000 0.444 169 R N -0.905 119.609 120.500 0.022 0.000 2.090 169 R HA 0.028 4.368 4.340 0.000 0.000 0.228 169 R C 2.519 178.825 176.300 0.009 0.000 1.110 169 R CA 0.947 57.055 56.100 0.014 0.000 0.973 169 R CB -0.431 29.876 30.300 0.012 0.000 0.869 169 R HN 0.517 nan 8.270 nan 0.000 0.440 170 A N 1.555 124.379 122.820 0.007 0.000 1.917 170 A HA -0.215 4.105 4.320 0.000 0.000 0.219 170 A C 2.066 179.653 177.584 0.005 0.000 1.182 170 A CA 1.399 53.437 52.037 0.002 0.000 0.633 170 A CB -0.399 18.598 19.000 -0.006 0.000 0.819 170 A HN 0.238 nan 8.150 nan 0.000 0.448 171 R N -0.511 119.996 120.500 0.011 0.000 2.092 171 R HA -0.088 4.252 4.340 0.000 0.000 0.231 171 R C 1.524 177.830 176.300 0.010 0.000 1.119 171 R CA 1.337 57.444 56.100 0.012 0.000 0.970 171 R CB -0.424 29.888 30.300 0.020 0.000 0.864 171 R HN 0.534 nan 8.270 nan 0.000 0.440 172 D N 1.101 121.508 120.400 0.011 0.000 2.097 172 D HA -0.097 4.543 4.640 0.000 0.000 0.197 172 D C 1.930 178.234 176.300 0.007 0.000 0.984 172 D CA 1.363 55.368 54.000 0.009 0.000 0.826 172 D CB -0.501 40.305 40.800 0.009 0.000 0.973 172 D HN 0.139 nan 8.370 nan 0.000 0.460 173 A N 1.246 124.069 122.820 0.006 0.000 1.894 173 A HA -0.238 4.082 4.320 0.000 0.000 0.220 173 A C 2.114 179.700 177.584 0.004 0.000 1.237 173 A CA 1.629 53.668 52.037 0.004 0.000 0.660 173 A CB -0.981 18.020 19.000 0.003 0.000 0.835 173 A HN 0.203 nan 8.150 nan 0.000 0.461 174 L N -1.152 120.073 121.223 0.004 0.000 2.362 174 L HA 0.062 4.402 4.340 0.000 0.000 0.219 174 L C 1.445 178.317 176.870 0.003 0.000 1.134 174 L CA 1.216 56.058 54.840 0.003 0.000 0.807 174 L CB -0.478 41.582 42.059 0.002 0.000 0.927 174 L HN 0.392 nan 8.230 nan 0.000 0.447 175 L N -1.038 120.187 121.223 0.004 0.000 2.984 175 L HA 0.360 4.700 4.340 0.000 0.000 0.246 175 L C 1.046 177.919 176.870 0.004 0.000 1.268 175 L CA -0.534 54.308 54.840 0.004 0.000 1.054 175 L CB -0.340 41.722 42.059 0.005 0.000 1.393 175 L HN 0.046 nan 8.230 nan 0.000 0.532 176 A N 0.000 122.822 122.820 0.004 0.000 2.254 176 A HA 0.000 4.320 4.320 0.000 0.000 0.244 176 A CA 0.000 52.039 52.037 0.004 0.000 0.836 176 A CB 0.000 19.002 19.000 0.004 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486