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 3kup_1_A DATA FIRST_RESID 114 DATA SEQUENCE PRGFARGLDP ERIIGATDSS GELMFLMKWK DSDEADLVLA KEANMKCPQI DATA SEQUENCE VIAFYEERL 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 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P C 0.000 177.259 177.300 -0.068 0.000 1.155 114 P CA 0.000 63.067 63.100 -0.055 0.000 0.800 114 P CB 0.000 31.653 31.700 -0.079 0.000 0.726 115 R N 0.666 121.140 120.500 -0.043 0.000 2.892 115 R HA 0.859 5.199 4.340 0.000 0.000 0.265 115 R C 0.680 176.966 176.300 -0.023 0.000 1.025 115 R CA 0.323 56.407 56.100 -0.026 0.000 0.982 115 R CB 1.298 31.617 30.300 0.031 0.000 1.185 115 R HN 0.951 nan 8.270 nan 0.000 0.484 116 G N 0.523 109.346 108.800 0.037 0.000 2.562 116 G HA2 -0.334 3.626 3.960 0.000 0.000 0.250 116 G HA3 -0.334 3.626 3.960 0.000 0.000 0.250 116 G C 0.433 175.191 174.900 -0.238 0.000 1.269 116 G CA 0.201 45.380 45.100 0.132 0.000 0.919 116 G HN 0.437 nan 8.290 nan 0.000 0.574 117 F N 1.457 121.418 119.950 0.019 0.000 2.333 117 F HA 0.157 4.684 4.527 0.000 0.000 0.300 117 F C 3.031 178.706 175.800 -0.208 0.000 1.083 117 F CA 2.102 60.026 58.000 -0.127 0.000 1.395 117 F CB -0.360 38.680 39.000 0.068 0.000 1.056 117 F HN 0.633 nan 8.300 nan 0.000 0.529 118 A N -0.159 122.669 122.820 0.014 0.000 2.172 118 A HA -0.119 4.201 4.320 0.000 0.000 0.216 118 A C 2.221 179.723 177.584 -0.137 0.000 1.154 118 A CA 0.732 52.747 52.037 -0.038 0.000 0.701 118 A CB -0.608 18.389 19.000 -0.006 0.000 0.789 118 A HN 0.292 nan 8.150 nan 0.000 0.465 119 R N -1.073 119.257 120.500 -0.283 0.000 2.193 119 R HA -0.042 4.298 4.340 0.000 0.000 0.229 119 R C 1.466 177.587 176.300 -0.298 0.000 1.110 119 R CA 0.691 56.584 56.100 -0.344 0.000 0.988 119 R CB -0.368 29.573 30.300 -0.598 0.000 0.871 119 R HN 0.728 nan 8.270 nan 0.000 0.458 120 G N 0.945 109.575 108.800 -0.284 0.000 2.198 120 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 120 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 120 G C -0.036 174.745 174.900 -0.199 0.000 1.025 120 G CA 0.059 45.053 45.100 -0.177 0.000 0.769 120 G HN 0.170 nan 8.290 nan 0.000 0.507 121 L N 0.013 121.015 121.223 -0.369 0.000 2.334 121 L HA 0.484 4.824 4.340 0.000 0.000 0.275 121 L C -0.048 176.794 176.870 -0.046 0.000 1.036 121 L CA -1.262 53.437 54.840 -0.236 0.000 0.807 121 L CB 0.939 42.812 42.059 -0.309 0.000 1.231 121 L HN -0.071 nan 8.230 nan 0.000 0.438 122 D N 2.868 123.329 120.400 0.103 0.000 2.389 122 D HA 0.179 4.819 4.640 0.000 0.000 0.247 122 D C -2.255 174.257 176.300 0.353 0.000 1.128 122 D CA -1.093 53.028 54.000 0.201 0.000 0.884 122 D CB 0.698 41.572 40.800 0.124 0.000 1.194 122 D HN 0.186 nan 8.370 nan 0.000 0.441 123 P HA 0.065 nan 4.420 nan 0.000 0.275 123 P C 0.285 177.596 177.300 0.018 0.000 1.227 123 P CA -0.060 63.116 63.100 0.127 0.000 0.781 123 P CB 1.496 33.194 31.700 -0.004 0.000 0.906 124 E N 3.178 123.327 120.200 -0.085 0.000 2.134 124 E HA 0.034 4.384 4.350 0.000 0.000 0.194 124 E C 0.205 176.736 176.600 -0.116 0.000 0.937 124 E CA 0.314 56.673 56.400 -0.069 0.000 0.874 124 E CB 0.441 30.107 29.700 -0.055 0.000 0.853 124 E HN 0.475 nan 8.360 nan 0.000 0.471 125 R N -0.235 120.145 120.500 -0.199 0.000 2.664 125 R HA 0.340 4.680 4.340 0.000 0.000 0.260 125 R C -1.365 174.755 176.300 -0.300 0.000 1.062 125 R CA -0.698 55.283 56.100 -0.198 0.000 0.902 125 R CB 0.200 30.428 30.300 -0.120 0.000 1.258 125 R HN -0.067 nan 8.270 nan 0.000 0.465 126 I N 3.383 123.744 120.570 -0.348 0.000 2.396 126 I HA 0.098 4.268 4.170 0.000 0.000 0.289 126 I C 1.475 177.412 176.117 -0.300 0.000 1.056 126 I CA -0.329 60.670 61.300 -0.502 0.000 1.365 126 I CB 0.942 38.350 38.000 -0.986 0.000 1.407 126 I HN 0.608 nan 8.210 nan 0.000 0.509 127 I N 4.929 125.350 120.570 -0.249 0.000 2.406 127 I HA 0.076 4.246 4.170 0.000 0.000 0.249 127 I C 1.241 177.341 176.117 -0.028 0.000 1.122 127 I CA 0.528 61.765 61.300 -0.106 0.000 1.431 127 I CB -0.221 37.715 38.000 -0.107 0.000 1.087 127 I HN 0.737 nan 8.210 nan 0.000 0.424 128 G N -0.273 108.446 108.800 -0.135 0.000 2.495 128 G HA2 0.702 4.662 3.960 0.000 0.000 0.294 128 G HA3 0.702 4.662 3.960 0.000 0.000 0.294 128 G C -2.093 172.744 174.900 -0.105 0.000 1.397 128 G CA 0.074 45.169 45.100 -0.008 0.000 0.790 128 G HN 0.202 nan 8.290 nan 0.000 0.486 129 A N -0.944 121.931 122.820 0.091 0.000 2.498 129 A HA 0.974 5.294 4.320 0.000 0.000 0.298 129 A C -0.491 177.150 177.584 0.095 0.000 1.075 129 A CA -0.096 52.013 52.037 0.121 0.000 0.714 129 A CB 2.130 21.312 19.000 0.304 0.000 1.299 129 A HN 1.758 nan 8.150 nan 0.000 0.407 130 T N -0.447 114.120 114.554 0.021 0.000 2.885 130 T HA 0.500 4.850 4.350 0.000 0.000 0.322 130 T C -1.662 173.023 174.700 -0.025 0.000 1.387 130 T CA 0.189 62.298 62.100 0.015 0.000 1.041 130 T CB 1.472 70.346 68.868 0.009 0.000 1.287 130 T HN 0.862 nan 8.240 nan 0.000 0.491 131 D N 0.733 121.128 120.400 -0.009 0.000 2.571 131 D HA 0.142 4.782 4.640 0.000 0.000 0.239 131 D C 1.510 177.802 176.300 -0.014 0.000 1.267 131 D CA 0.188 54.174 54.000 -0.024 0.000 0.823 131 D CB -0.098 40.692 40.800 -0.017 0.000 1.056 131 D HN 0.379 nan 8.370 nan 0.000 0.494 132 S N -0.801 114.895 115.700 -0.008 0.000 2.442 132 S HA -0.163 4.307 4.470 0.000 0.000 0.236 132 S C 2.183 176.778 174.600 -0.008 0.000 1.007 132 S CA 1.140 59.338 58.200 -0.004 0.000 0.965 132 S CB -0.750 62.451 63.200 0.001 0.000 0.773 132 S HN 0.407 nan 8.310 nan 0.000 0.504 133 S N 0.868 116.560 115.700 -0.014 0.000 2.453 133 S HA 0.440 4.910 4.470 0.000 0.000 0.231 133 S C 1.757 176.349 174.600 -0.013 0.000 1.005 133 S CA 1.123 59.314 58.200 -0.014 0.000 0.949 133 S CB -0.617 62.571 63.200 -0.020 0.000 0.774 133 S HN 1.430 nan 8.310 nan 0.000 0.510 134 G N -0.789 108.002 108.800 -0.015 0.000 2.307 134 G HA2 -0.107 3.853 3.960 0.000 0.000 0.210 134 G HA3 -0.107 3.853 3.960 0.000 0.000 0.210 134 G C -0.061 174.827 174.900 -0.020 0.000 1.005 134 G CA 0.161 45.252 45.100 -0.014 0.000 0.634 134 G HN 0.485 nan 8.290 nan 0.000 0.496 135 E N -0.381 119.800 120.200 -0.032 0.000 2.336 135 E HA 0.573 4.923 4.350 0.000 0.000 0.267 135 E C -0.955 175.599 176.600 -0.077 0.000 0.906 135 E CA -1.114 55.258 56.400 -0.047 0.000 0.781 135 E CB 2.543 32.214 29.700 -0.048 0.000 1.261 135 E HN 0.160 nan 8.360 nan 0.000 0.436 136 L N 2.254 123.414 121.223 -0.105 0.000 2.462 136 L HA 0.183 4.523 4.340 0.000 0.000 0.272 136 L C -0.653 176.028 176.870 -0.313 0.000 1.166 136 L CA 1.096 55.825 54.840 -0.187 0.000 0.880 136 L CB -0.122 41.822 42.059 -0.191 0.000 1.142 136 L HN 0.474 nan 8.230 nan 0.000 0.473 137 M N 4.684 124.082 119.600 -0.336 0.000 2.591 137 M HA 0.451 4.931 4.480 0.000 0.000 0.306 137 M C -1.347 174.706 176.300 -0.413 0.000 1.190 137 M CA -0.470 54.621 55.300 -0.350 0.000 0.889 137 M CB 2.138 34.653 32.600 -0.142 0.000 1.728 137 M HN 0.258 nan 8.290 nan 0.000 0.458 138 F N 1.865 121.737 119.950 -0.130 0.000 2.469 138 F HA 0.501 5.028 4.527 -0.000 0.000 0.332 138 F C -0.340 175.326 175.800 -0.222 0.000 1.103 138 F CA -1.086 56.764 58.000 -0.250 0.000 0.979 138 F CB 1.113 39.921 39.000 -0.319 0.000 1.137 138 F HN 0.285 nan 8.300 nan 0.000 0.463 139 L N 4.951 126.150 121.223 -0.040 0.000 2.268 139 L HA 0.472 4.812 4.340 0.000 0.000 0.289 139 L C -0.558 176.168 176.870 -0.240 0.000 1.064 139 L CA -0.356 54.416 54.840 -0.114 0.000 0.824 139 L CB 0.342 42.347 42.059 -0.089 0.000 1.202 139 L HN 0.636 nan 8.230 nan 0.000 0.433 140 M N 5.148 124.544 119.600 -0.340 0.000 2.205 140 M HA 0.410 4.890 4.480 0.000 0.000 0.344 140 M C -0.727 175.125 176.300 -0.746 0.000 1.085 140 M CA -0.483 54.443 55.300 -0.624 0.000 1.001 140 M CB 1.009 33.051 32.600 -0.930 0.000 1.626 140 M HN 0.458 nan 8.290 nan 0.000 0.442 141 K N 4.596 124.631 120.400 -0.609 0.000 2.227 141 K HA 0.410 4.730 4.320 0.000 0.000 0.280 141 K C -1.917 174.347 176.600 -0.560 0.000 1.041 141 K CA 0.071 56.077 56.287 -0.468 0.000 0.905 141 K CB 0.440 32.794 32.500 -0.243 0.000 1.068 141 K HN 0.678 nan 8.250 nan 0.000 0.470 142 W N 4.482 125.719 121.300 -0.105 0.000 2.375 142 W HA 0.354 5.014 4.660 -0.000 0.000 0.336 142 W C 1.191 177.670 176.519 -0.067 0.000 1.160 142 W CA -0.731 56.552 57.345 -0.102 0.000 1.266 142 W CB 0.831 30.224 29.460 -0.112 0.000 1.195 142 W HN 0.599 nan 8.180 nan 0.000 0.599 143 K N 0.427 120.941 120.400 0.190 0.000 2.044 143 K HA -0.178 4.142 4.320 0.000 0.000 0.210 143 K C 0.250 176.898 176.600 0.080 0.000 1.049 143 K CA 1.457 57.800 56.287 0.094 0.000 0.927 143 K CB -0.045 32.503 32.500 0.080 0.000 0.713 143 K HN 0.421 nan 8.250 nan 0.000 0.443 144 D N 0.204 120.660 120.400 0.093 0.000 2.587 144 D HA 0.107 4.747 4.640 0.000 0.000 0.233 144 D C -0.736 175.598 176.300 0.056 0.000 1.213 144 D CA 0.212 54.244 54.000 0.054 0.000 0.827 144 D CB 0.736 41.553 40.800 0.029 0.000 1.006 144 D HN -0.080 nan 8.370 nan 0.000 0.490 145 S N 0.315 116.067 115.700 0.087 0.000 2.533 145 S HA 0.185 4.655 4.470 0.000 0.000 0.271 145 S C -0.377 174.266 174.600 0.072 0.000 1.143 145 S CA -0.738 57.513 58.200 0.085 0.000 0.891 145 S CB 1.360 64.643 63.200 0.138 0.000 1.105 145 S HN 0.033 nan 8.310 nan 0.000 0.468 146 D N 1.911 122.339 120.400 0.046 0.000 2.340 146 D HA 0.087 4.727 4.640 0.000 0.000 0.220 146 D C -0.031 176.288 176.300 0.031 0.000 1.039 146 D CA 0.204 54.221 54.000 0.028 0.000 0.866 146 D CB 0.032 40.841 40.800 0.016 0.000 0.913 146 D HN 0.583 nan 8.370 nan 0.000 0.523 147 E N 0.498 120.735 120.200 0.062 0.000 2.115 147 E HA 0.551 4.901 4.350 0.000 0.000 0.282 147 E C -0.670 175.986 176.600 0.093 0.000 0.987 147 E CA -0.702 55.738 56.400 0.067 0.000 0.797 147 E CB 1.631 31.375 29.700 0.075 0.000 1.086 147 E HN 0.225 nan 8.360 nan 0.000 0.397 148 A N 3.972 126.806 122.820 0.024 0.000 2.304 148 A HA 0.396 4.716 4.320 0.000 0.000 0.301 148 A C -0.541 177.051 177.584 0.013 0.000 1.132 148 A CA -0.670 51.342 52.037 -0.042 0.000 0.819 148 A CB 0.713 19.657 19.000 -0.094 0.000 1.094 148 A HN 0.519 nan 8.150 nan 0.000 0.492 149 D N 0.919 121.320 120.400 0.001 0.000 2.457 149 D HA 0.450 5.090 4.640 0.000 0.000 0.240 149 D C -0.682 175.620 176.300 0.004 0.000 1.041 149 D CA -0.148 53.899 54.000 0.078 0.000 0.861 149 D CB 1.646 42.612 40.800 0.276 0.000 1.394 149 D HN 0.412 nan 8.370 nan 0.000 0.473 150 L N 1.275 122.516 121.223 0.029 0.000 2.319 150 L HA 0.381 4.721 4.340 0.000 0.000 0.280 150 L C 0.154 177.065 176.870 0.068 0.000 1.099 150 L CA -0.553 54.300 54.840 0.021 0.000 0.828 150 L CB 0.833 42.900 42.059 0.013 0.000 1.150 150 L HN 0.162 nan 8.230 nan 0.000 0.442 151 V N 1.923 121.884 119.914 0.078 0.000 2.823 151 V HA 0.517 4.637 4.120 0.000 0.000 0.312 151 V C -0.243 175.903 176.094 0.087 0.000 1.072 151 V CA -1.081 61.317 62.300 0.164 0.000 0.937 151 V CB 1.905 33.917 31.823 0.315 0.000 1.013 151 V HN 0.524 nan 8.190 nan 0.000 0.430 152 L N 3.233 124.504 121.223 0.080 0.000 2.416 152 L HA 0.406 4.746 4.340 0.000 0.000 0.272 152 L C 1.956 178.800 176.870 -0.044 0.000 1.161 152 L CA 0.441 55.267 54.840 -0.022 0.000 0.845 152 L CB 1.306 43.364 42.059 -0.002 0.000 1.119 152 L HN 1.011 nan 8.230 nan 0.000 0.464 153 A N 2.648 125.303 122.820 -0.274 0.000 1.948 153 A HA -0.195 4.125 4.320 0.000 0.000 0.220 153 A C 2.398 179.992 177.584 0.016 0.000 1.177 153 A CA 1.888 53.727 52.037 -0.329 0.000 0.636 153 A CB -0.315 18.328 19.000 -0.595 0.000 0.815 153 A HN 0.662 nan 8.150 nan 0.000 0.449 154 K N -0.741 119.651 120.400 -0.013 0.000 2.103 154 K HA -0.159 4.161 4.320 0.000 0.000 0.207 154 K C 2.092 178.704 176.600 0.021 0.000 1.048 154 K CA 1.571 57.869 56.287 0.019 0.000 0.930 154 K CB -0.511 31.988 32.500 -0.002 0.000 0.716 154 K HN 0.842 nan 8.250 nan 0.000 0.444 155 E N -0.205 120.007 120.200 0.019 0.000 2.028 155 E HA -0.142 4.208 4.350 0.000 0.000 0.191 155 E C 2.169 178.716 176.600 -0.089 0.000 0.988 155 E CA 1.034 57.405 56.400 -0.049 0.000 0.799 155 E CB -0.249 29.445 29.700 -0.011 0.000 0.755 155 E HN 0.402 nan 8.360 nan 0.000 0.447 156 A N 1.385 124.291 122.820 0.142 0.000 1.902 156 A HA -0.229 4.091 4.320 0.000 0.000 0.217 156 A C 1.903 179.584 177.584 0.163 0.000 1.181 156 A CA 1.680 53.877 52.037 0.267 0.000 0.623 156 A CB -0.748 18.549 19.000 0.495 0.000 0.818 156 A HN 0.283 nan 8.150 nan 0.000 0.443 157 N N -0.439 118.370 118.700 0.182 0.000 2.091 157 N HA -0.170 4.570 4.740 0.000 0.000 0.193 157 N C 1.489 177.040 175.510 0.069 0.000 1.021 157 N CA 1.852 54.990 53.050 0.147 0.000 0.862 157 N CB -0.378 38.196 38.487 0.146 0.000 1.018 157 N HN 0.354 nan 8.380 nan 0.000 0.429 158 M N 0.467 120.074 119.600 0.012 0.000 2.287 158 M HA 0.073 4.553 4.480 0.000 0.000 0.266 158 M C 1.616 177.885 176.300 -0.053 0.000 1.079 158 M CA 1.112 56.398 55.300 -0.023 0.000 1.146 158 M CB -0.449 32.122 32.600 -0.048 0.000 1.374 158 M HN 0.060 nan 8.290 nan 0.000 0.435 159 K N -0.499 119.826 120.400 -0.124 0.000 2.284 159 K HA 0.085 4.405 4.320 0.000 0.000 0.198 159 K C 0.517 177.135 176.600 0.029 0.000 1.048 159 K CA 0.765 56.960 56.287 -0.154 0.000 0.987 159 K CB 0.426 32.584 32.500 -0.570 0.000 0.800 159 K HN 0.477 nan 8.250 nan 0.000 0.486 160 C N -0.429 118.925 119.300 0.090 0.000 3.471 160 C HA 0.391 4.851 4.460 0.000 0.000 0.191 160 C C -1.879 173.161 174.990 0.084 0.000 1.480 160 C CA -1.741 57.357 59.018 0.134 0.000 1.281 160 C CB 0.366 28.245 27.740 0.231 0.000 1.898 160 C HN 0.070 nan 8.230 nan 0.000 0.533 161 P HA -0.157 nan 4.420 nan 0.000 0.220 161 P C 1.518 178.851 177.300 0.056 0.000 1.148 161 P CA 1.730 64.871 63.100 0.070 0.000 0.803 161 P CB 0.243 31.981 31.700 0.063 0.000 0.782 162 Q N -0.725 119.101 119.800 0.043 0.000 2.172 162 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 162 Q C 2.235 178.240 176.000 0.008 0.000 0.964 162 Q CA 0.815 56.636 55.803 0.031 0.000 0.855 162 Q CB -0.541 28.214 28.738 0.029 0.000 0.918 162 Q HN 0.326 nan 8.270 nan 0.000 0.444 163 I N 0.142 120.706 120.570 -0.011 0.000 2.252 163 I HA -0.173 3.997 4.170 0.000 0.000 0.245 163 I C 2.349 178.381 176.117 -0.142 0.000 1.102 163 I CA 0.776 62.034 61.300 -0.071 0.000 1.385 163 I CB -1.066 36.883 38.000 -0.084 0.000 1.064 163 I HN -0.036 nan 8.210 nan 0.000 0.414 164 V N 1.291 121.123 119.914 -0.138 0.000 2.295 164 V HA -0.255 3.865 4.120 0.000 0.000 0.246 164 V C 2.513 178.568 176.094 -0.065 0.000 1.049 164 V CA 1.650 63.809 62.300 -0.235 0.000 1.024 164 V CB -0.366 31.438 31.823 -0.032 0.000 0.648 164 V HN 0.258 nan 8.190 nan 0.000 0.447 165 I N 0.447 121.058 120.570 0.069 0.000 2.208 165 I HA -0.265 3.905 4.170 0.000 0.000 0.245 165 I C 2.655 178.825 176.117 0.089 0.000 1.097 165 I CA 1.560 62.946 61.300 0.144 0.000 1.363 165 I CB -0.558 37.506 38.000 0.106 0.000 1.051 165 I HN 0.299 nan 8.210 nan 0.000 0.413 166 A N 0.477 123.314 122.820 0.028 0.000 1.933 166 A HA -0.268 4.052 4.320 0.000 0.000 0.218 166 A C 2.209 179.792 177.584 -0.002 0.000 1.175 166 A CA 1.481 53.523 52.037 0.008 0.000 0.628 166 A CB -0.935 18.060 19.000 -0.008 0.000 0.814 166 A HN 0.478 nan 8.150 nan 0.000 0.444 167 F N -0.481 119.343 119.950 -0.210 0.000 2.075 167 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 167 F C 2.083 177.786 175.800 -0.161 0.000 1.113 167 F CA 1.685 59.518 58.000 -0.279 0.000 1.218 167 F CB -0.537 38.130 39.000 -0.555 0.000 0.984 167 F HN 0.288 nan 8.300 nan 0.000 0.472 168 Y N 1.062 121.281 120.300 -0.134 0.000 2.181 168 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 168 Y C 2.529 178.321 175.900 -0.180 0.000 1.146 168 Y CA 1.642 59.627 58.100 -0.191 0.000 1.164 168 Y CB -1.118 37.346 38.460 0.006 0.000 0.982 168 Y HN 0.221 nan 8.280 nan 0.000 0.515 169 E N -0.311 119.914 120.200 0.042 0.000 2.077 169 E HA -0.235 4.115 4.350 0.000 0.000 0.193 169 E C 2.441 179.005 176.600 -0.060 0.000 0.989 169 E CA 1.345 57.743 56.400 -0.004 0.000 0.800 169 E CB -0.079 29.624 29.700 0.006 0.000 0.746 169 E HN 0.659 nan 8.360 nan 0.000 0.452 170 E N 1.594 121.730 120.200 -0.106 0.000 2.204 170 E HA -0.198 4.152 4.350 0.000 0.000 0.195 170 E C 1.815 178.317 176.600 -0.163 0.000 0.990 170 E CA 1.193 57.518 56.400 -0.124 0.000 0.821 170 E CB -0.467 29.158 29.700 -0.124 0.000 0.750 170 E HN 0.175 nan 8.360 nan 0.000 0.477 171 R N -1.228 119.125 120.500 -0.245 0.000 2.057 171 R HA 0.329 4.669 4.340 0.000 0.000 0.224 171 R C 1.718 177.956 176.300 -0.104 0.000 1.136 171 R CA 1.157 57.126 56.100 -0.218 0.000 0.968 171 R CB -0.450 29.658 30.300 -0.321 0.000 0.863 171 R HN 0.482 nan 8.270 nan 0.000 0.433 172 L N 0.000 121.180 121.223 -0.072 0.000 0.000 172 L HA 0.000 4.340 4.340 0.000 0.000 0.000 172 L CA 0.000 54.815 54.840 -0.041 0.000 0.000 172 L CB 0.000 42.041 42.059 -0.031 0.000 0.000 172 L HN 0.000 nan 8.230 nan 0.000 0.000