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_D DATA FIRST_RESID 114 DATA SEQUENCE PRGFARGLDP ERIIGATDSS GELMFLMKWK DSDEADLVLA KEANMKCPQI DATA SEQUENCE VIAFYEERLT 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 0.000 177.261 177.300 -0.065 0.000 1.155 114 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 114 P CB 0.000 31.656 31.700 -0.073 0.000 0.726 115 R N 0.084 120.552 120.500 -0.053 0.000 2.837 115 R HA 0.732 5.072 4.340 -0.000 0.000 0.271 115 R C 0.482 176.751 176.300 -0.052 0.000 0.993 115 R CA -0.024 56.050 56.100 -0.043 0.000 0.931 115 R CB 1.925 32.228 30.300 0.005 0.000 1.206 115 R HN 0.915 nan 8.270 nan 0.000 0.474 116 G N 1.121 109.910 108.800 -0.018 0.000 2.566 116 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.280 116 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.280 116 G C 0.402 175.141 174.900 -0.269 0.000 1.225 116 G CA 0.522 45.654 45.100 0.053 0.000 0.966 116 G HN 0.520 nan 8.290 nan 0.000 0.560 117 F N 1.655 121.619 119.950 0.024 0.000 2.269 117 F HA 0.149 4.676 4.527 -0.000 0.000 0.301 117 F C 3.057 178.740 175.800 -0.196 0.000 1.082 117 F CA 2.011 59.949 58.000 -0.103 0.000 1.360 117 F CB -0.558 38.489 39.000 0.079 0.000 1.041 117 F HN 0.596 nan 8.300 nan 0.000 0.512 118 A N -0.029 122.794 122.820 0.005 0.000 2.172 118 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 118 A C 2.241 179.748 177.584 -0.129 0.000 1.154 118 A CA 0.837 52.851 52.037 -0.039 0.000 0.701 118 A CB -0.597 18.394 19.000 -0.015 0.000 0.789 118 A HN 0.312 nan 8.150 nan 0.000 0.465 119 R N -1.154 119.186 120.500 -0.267 0.000 2.237 119 R HA 0.014 4.354 4.340 -0.000 0.000 0.219 119 R C 1.459 177.596 176.300 -0.272 0.000 1.080 119 R CA 0.618 56.529 56.100 -0.317 0.000 0.995 119 R CB -0.337 29.649 30.300 -0.525 0.000 0.875 119 R HN 0.716 nan 8.270 nan 0.000 0.462 120 G N 1.181 109.832 108.800 -0.248 0.000 2.160 120 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 120 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 120 G C 0.039 174.847 174.900 -0.154 0.000 1.008 120 G CA 0.045 45.058 45.100 -0.145 0.000 0.724 120 G HN 0.165 nan 8.290 nan 0.000 0.514 121 L N 0.123 121.166 121.223 -0.300 0.000 2.360 121 L HA 0.456 4.795 4.340 -0.000 0.000 0.271 121 L C 0.062 176.960 176.870 0.046 0.000 1.057 121 L CA -1.186 53.553 54.840 -0.168 0.000 0.803 121 L CB 0.795 42.697 42.059 -0.262 0.000 1.207 121 L HN -0.062 nan 8.230 nan 0.000 0.445 122 D N 2.946 123.441 120.400 0.159 0.000 2.425 122 D HA 0.143 4.783 4.640 -0.000 0.000 0.247 122 D C -2.199 174.351 176.300 0.416 0.000 1.147 122 D CA -0.983 53.163 54.000 0.243 0.000 0.879 122 D CB 0.729 41.617 40.800 0.146 0.000 1.179 122 D HN 0.176 nan 8.370 nan 0.000 0.456 123 P HA 0.034 nan 4.420 nan 0.000 0.271 123 P C 0.347 177.672 177.300 0.041 0.000 1.216 123 P CA 0.053 63.258 63.100 0.175 0.000 0.771 123 P CB 1.515 33.271 31.700 0.093 0.000 0.864 124 E N 3.430 123.587 120.200 -0.071 0.000 2.094 124 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 124 E C 0.496 177.030 176.600 -0.110 0.000 0.950 124 E CA 0.241 56.606 56.400 -0.059 0.000 0.842 124 E CB 0.497 30.170 29.700 -0.045 0.000 0.816 124 E HN 0.431 nan 8.360 nan 0.000 0.465 125 R N -0.041 120.344 120.500 -0.192 0.000 2.634 125 R HA 0.270 4.610 4.340 -0.000 0.000 0.263 125 R C -1.725 174.398 176.300 -0.295 0.000 1.060 125 R CA -0.605 55.379 56.100 -0.193 0.000 0.898 125 R CB 0.546 30.776 30.300 -0.115 0.000 1.253 125 R HN -0.002 nan 8.270 nan 0.000 0.461 126 I N 4.664 125.034 120.570 -0.333 0.000 2.379 126 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 126 I C 1.426 177.362 176.117 -0.302 0.000 1.063 126 I CA -0.273 60.732 61.300 -0.493 0.000 1.351 126 I CB 1.096 38.515 38.000 -0.968 0.000 1.410 126 I HN 0.631 nan 8.210 nan 0.000 0.505 127 I N 5.031 125.445 120.570 -0.259 0.000 2.353 127 I HA 0.048 4.218 4.170 -0.000 0.000 0.248 127 I C 1.240 177.329 176.117 -0.046 0.000 1.119 127 I CA 0.612 61.842 61.300 -0.117 0.000 1.417 127 I CB -0.166 37.766 38.000 -0.114 0.000 1.078 127 I HN 0.753 nan 8.210 nan 0.000 0.421 128 G N -0.404 108.290 108.800 -0.177 0.000 2.441 128 G HA2 0.687 4.647 3.960 -0.000 0.000 0.294 128 G HA3 0.687 4.647 3.960 -0.000 0.000 0.294 128 G C -2.109 172.683 174.900 -0.180 0.000 1.393 128 G CA 0.054 45.124 45.100 -0.050 0.000 0.796 128 G HN 0.184 nan 8.290 nan 0.000 0.494 129 A N -0.888 121.949 122.820 0.028 0.000 2.475 129 A HA 0.970 5.290 4.320 -0.000 0.000 0.301 129 A C -0.507 177.113 177.584 0.060 0.000 1.059 129 A CA -0.101 51.974 52.037 0.064 0.000 0.710 129 A CB 2.185 21.317 19.000 0.219 0.000 1.288 129 A HN 1.789 nan 8.150 nan 0.000 0.408 130 T N -0.052 114.494 114.554 -0.013 0.000 2.942 130 T HA 0.475 4.825 4.350 -0.000 0.000 0.327 130 T C -1.542 173.134 174.700 -0.040 0.000 1.360 130 T CA 0.097 62.195 62.100 -0.004 0.000 1.055 130 T CB 1.357 70.225 68.868 0.001 0.000 1.261 130 T HN 0.828 nan 8.240 nan 0.000 0.485 131 D N 1.580 121.970 120.400 -0.017 0.000 2.501 131 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 131 D C 1.543 177.835 176.300 -0.013 0.000 1.198 131 D CA 0.149 54.134 54.000 -0.026 0.000 0.830 131 D CB 0.011 40.800 40.800 -0.019 0.000 1.014 131 D HN 0.383 nan 8.370 nan 0.000 0.496 132 S N -0.264 115.431 115.700 -0.008 0.000 2.447 132 S HA -0.199 4.270 4.470 -0.000 0.000 0.233 132 S C 1.836 176.432 174.600 -0.007 0.000 1.006 132 S CA 0.890 59.088 58.200 -0.003 0.000 0.957 132 S CB -0.597 62.604 63.200 0.001 0.000 0.773 132 S HN 0.303 nan 8.310 nan 0.000 0.507 133 S N 0.483 116.176 115.700 -0.012 0.000 2.522 133 S HA 0.390 4.860 4.470 -0.000 0.000 0.227 133 S C 1.651 176.244 174.600 -0.011 0.000 0.986 133 S CA 0.737 58.930 58.200 -0.012 0.000 0.929 133 S CB -0.595 62.595 63.200 -0.016 0.000 0.769 133 S HN 1.470 nan 8.310 nan 0.000 0.529 134 G N 0.803 109.596 108.800 -0.013 0.000 2.195 134 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.224 134 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.224 134 G C -0.248 174.642 174.900 -0.017 0.000 0.990 134 G CA 0.067 45.160 45.100 -0.011 0.000 0.639 134 G HN 0.904 nan 8.290 nan 0.000 0.514 135 E N -0.417 119.767 120.200 -0.027 0.000 2.383 135 E HA 0.671 5.021 4.350 -0.000 0.000 0.275 135 E C -0.961 175.598 176.600 -0.068 0.000 0.918 135 E CA -1.340 55.036 56.400 -0.039 0.000 0.764 135 E CB 1.950 31.630 29.700 -0.033 0.000 1.252 135 E HN 0.421 nan 8.360 nan 0.000 0.449 136 L N 2.366 123.532 121.223 -0.095 0.000 2.418 136 L HA 0.338 4.678 4.340 -0.000 0.000 0.274 136 L C -0.833 175.873 176.870 -0.274 0.000 1.135 136 L CA 0.642 55.379 54.840 -0.171 0.000 0.870 136 L CB 0.187 42.142 42.059 -0.173 0.000 1.154 136 L HN 0.621 nan 8.230 nan 0.000 0.462 137 M N 4.738 124.155 119.600 -0.306 0.000 2.518 137 M HA 0.435 4.915 4.480 -0.000 0.000 0.300 137 M C -1.335 174.732 176.300 -0.388 0.000 1.175 137 M CA -0.459 54.660 55.300 -0.301 0.000 0.890 137 M CB 2.172 34.695 32.600 -0.129 0.000 1.710 137 M HN 0.262 nan 8.290 nan 0.000 0.453 138 F N 1.783 121.644 119.950 -0.147 0.000 2.450 138 F HA 0.504 5.031 4.527 -0.000 0.000 0.332 138 F C -0.261 175.388 175.800 -0.251 0.000 1.093 138 F CA -1.038 56.797 58.000 -0.274 0.000 1.003 138 F CB 1.148 39.942 39.000 -0.342 0.000 1.151 138 F HN 0.309 nan 8.300 nan 0.000 0.474 139 L N 4.771 125.952 121.223 -0.070 0.000 2.283 139 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 139 L C -0.554 176.159 176.870 -0.262 0.000 1.073 139 L CA -0.320 54.437 54.840 -0.139 0.000 0.822 139 L CB 0.325 42.320 42.059 -0.108 0.000 1.186 139 L HN 0.629 nan 8.230 nan 0.000 0.436 140 M N 5.135 124.513 119.600 -0.369 0.000 2.180 140 M HA 0.407 4.887 4.480 -0.000 0.000 0.350 140 M C -0.701 175.153 176.300 -0.744 0.000 1.125 140 M CA -0.465 54.441 55.300 -0.658 0.000 1.031 140 M CB 1.014 32.999 32.600 -1.026 0.000 1.623 140 M HN 0.469 nan 8.290 nan 0.000 0.451 141 K N 4.568 124.608 120.400 -0.601 0.000 2.258 141 K HA 0.400 4.720 4.320 -0.000 0.000 0.284 141 K C -1.912 174.358 176.600 -0.549 0.000 1.051 141 K CA 0.080 56.099 56.287 -0.447 0.000 0.923 141 K CB 0.420 32.781 32.500 -0.232 0.000 1.046 141 K HN 0.673 nan 8.250 nan 0.000 0.474 142 W N 2.927 124.177 121.300 -0.083 0.000 2.375 142 W HA 0.444 5.104 4.660 -0.000 0.000 0.336 142 W C 0.532 177.025 176.519 -0.043 0.000 1.160 142 W CA -0.879 56.424 57.345 -0.069 0.000 1.266 142 W CB 0.466 29.882 29.460 -0.074 0.000 1.195 142 W HN 0.516 nan 8.180 nan 0.000 0.599 143 K N 1.515 122.048 120.400 0.221 0.000 2.448 143 K HA 0.092 4.412 4.320 -0.000 0.000 0.278 143 K C 0.302 176.968 176.600 0.110 0.000 1.009 143 K CA 0.471 56.829 56.287 0.119 0.000 0.995 143 K CB -0.400 32.157 32.500 0.096 0.000 0.917 143 K HN 0.719 nan 8.250 nan 0.000 0.481 144 D N -0.841 119.601 120.400 0.070 0.000 2.981 144 D HA -0.131 4.509 4.640 -0.000 0.000 0.223 144 D C -0.253 176.081 176.300 0.057 0.000 1.151 144 D CA 1.736 55.766 54.000 0.051 0.000 0.827 144 D CB -1.438 39.385 40.800 0.039 0.000 1.101 144 D HN 0.700 nan 8.370 nan 0.000 0.426 145 S N -0.535 115.214 115.700 0.081 0.000 2.543 145 S HA 0.308 4.778 4.470 -0.000 0.000 0.271 145 S C -0.287 174.359 174.600 0.076 0.000 1.148 145 S CA -0.650 57.599 58.200 0.083 0.000 0.914 145 S CB 1.753 65.023 63.200 0.117 0.000 1.096 145 S HN -0.070 nan 8.310 nan 0.000 0.471 146 D N 2.462 122.892 120.400 0.050 0.000 2.349 146 D HA 0.177 4.817 4.640 -0.000 0.000 0.214 146 D C 0.576 176.897 176.300 0.036 0.000 1.063 146 D CA 0.400 54.418 54.000 0.031 0.000 0.847 146 D CB 0.572 41.382 40.800 0.017 0.000 0.933 146 D HN 0.803 nan 8.370 nan 0.000 0.513 147 E N 0.985 121.225 120.200 0.066 0.000 2.044 147 E HA 0.555 4.905 4.350 -0.000 0.000 0.282 147 E C -0.184 176.487 176.600 0.117 0.000 1.031 147 E CA -0.654 55.789 56.400 0.072 0.000 0.824 147 E CB 0.678 30.418 29.700 0.068 0.000 1.076 147 E HN 0.215 nan 8.360 nan 0.000 0.395 148 A N 3.034 125.882 122.820 0.046 0.000 2.316 148 A HA 0.656 4.976 4.320 -0.000 0.000 0.284 148 A C -0.466 177.137 177.584 0.032 0.000 1.115 148 A CA -0.527 51.502 52.037 -0.014 0.000 0.812 148 A CB 0.735 19.684 19.000 -0.085 0.000 1.064 148 A HN 0.643 nan 8.150 nan 0.000 0.489 149 D N 0.642 121.057 120.400 0.025 0.000 2.575 149 D HA 0.450 5.090 4.640 -0.000 0.000 0.236 149 D C -0.738 175.553 176.300 -0.015 0.000 1.075 149 D CA -0.171 53.876 54.000 0.079 0.000 0.860 149 D CB 1.655 42.622 40.800 0.278 0.000 1.475 149 D HN 0.417 nan 8.370 nan 0.000 0.474 150 L N 1.264 122.490 121.223 0.004 0.000 2.319 150 L HA 0.384 4.723 4.340 -0.000 0.000 0.280 150 L C 0.206 177.087 176.870 0.018 0.000 1.099 150 L CA -0.594 54.239 54.840 -0.011 0.000 0.828 150 L CB 0.881 42.935 42.059 -0.008 0.000 1.150 150 L HN 0.143 nan 8.230 nan 0.000 0.442 151 V N 1.889 121.812 119.914 0.016 0.000 2.914 151 V HA 0.506 4.626 4.120 -0.000 0.000 0.314 151 V C -0.191 175.957 176.094 0.089 0.000 1.084 151 V CA -1.111 61.245 62.300 0.092 0.000 0.963 151 V CB 1.942 33.813 31.823 0.081 0.000 1.025 151 V HN 0.543 nan 8.190 nan 0.000 0.432 152 L N 3.114 124.411 121.223 0.124 0.000 2.455 152 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 152 L C 1.889 178.779 176.870 0.033 0.000 1.174 152 L CA 0.644 55.509 54.840 0.041 0.000 0.869 152 L CB 1.328 43.426 42.059 0.064 0.000 1.130 152 L HN 1.028 nan 8.230 nan 0.000 0.474 153 A N 4.013 126.721 122.820 -0.187 0.000 1.908 153 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 153 A C 2.133 179.750 177.584 0.055 0.000 1.181 153 A CA 1.242 53.110 52.037 -0.281 0.000 0.627 153 A CB -0.245 18.328 19.000 -0.712 0.000 0.818 153 A HN 0.746 nan 8.150 nan 0.000 0.445 154 K N 0.170 120.585 120.400 0.024 0.000 2.103 154 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 154 K C 1.779 178.422 176.600 0.071 0.000 1.048 154 K CA 1.641 57.962 56.287 0.057 0.000 0.930 154 K CB -0.450 32.066 32.500 0.027 0.000 0.716 154 K HN 0.727 nan 8.250 nan 0.000 0.444 155 E N 0.374 120.624 120.200 0.084 0.000 2.047 155 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 155 E C 2.049 178.664 176.600 0.025 0.000 0.987 155 E CA 1.037 57.460 56.400 0.038 0.000 0.799 155 E CB -0.107 29.649 29.700 0.092 0.000 0.752 155 E HN 0.288 nan 8.360 nan 0.000 0.449 156 A N 1.905 124.889 122.820 0.274 0.000 1.902 156 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 156 A C 1.833 179.539 177.584 0.204 0.000 1.181 156 A CA 1.476 53.728 52.037 0.359 0.000 0.623 156 A CB -0.519 18.798 19.000 0.528 0.000 0.818 156 A HN 0.141 nan 8.150 nan 0.000 0.443 157 N N -0.579 118.250 118.700 0.215 0.000 2.137 157 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 157 N C 1.669 177.230 175.510 0.085 0.000 1.017 157 N CA 1.883 55.034 53.050 0.169 0.000 0.859 157 N CB -0.452 38.134 38.487 0.165 0.000 1.002 157 N HN 0.705 nan 8.380 nan 0.000 0.428 158 M N 0.252 119.873 119.600 0.035 0.000 2.248 158 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 158 M C 1.347 177.624 176.300 -0.039 0.000 1.079 158 M CA 1.312 56.607 55.300 -0.009 0.000 1.150 158 M CB 0.242 32.819 32.600 -0.039 0.000 1.366 158 M HN -0.068 nan 8.290 nan 0.000 0.433 159 K N -0.361 119.983 120.400 -0.093 0.000 2.166 159 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 159 K C 0.787 177.387 176.600 0.000 0.000 1.052 159 K CA 0.987 57.189 56.287 -0.141 0.000 0.969 159 K CB 0.373 32.577 32.500 -0.494 0.000 0.761 159 K HN 0.569 nan 8.250 nan 0.000 0.459 160 C N -0.453 118.886 119.300 0.065 0.000 3.370 160 C HA 0.381 4.841 4.460 -0.000 0.000 0.190 160 C C -1.842 173.187 174.990 0.065 0.000 1.647 160 C CA -1.732 57.342 59.018 0.093 0.000 1.277 160 C CB 0.311 28.146 27.740 0.159 0.000 2.037 160 C HN 0.087 nan 8.230 nan 0.000 0.537 161 P HA -0.189 nan 4.420 nan 0.000 0.218 161 P C 1.520 178.853 177.300 0.056 0.000 1.148 161 P CA 1.843 64.984 63.100 0.069 0.000 0.822 161 P CB 0.232 31.969 31.700 0.062 0.000 0.784 162 Q N -0.876 118.948 119.800 0.039 0.000 2.230 162 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 162 Q C 2.275 178.280 176.000 0.008 0.000 0.963 162 Q CA 0.759 56.580 55.803 0.030 0.000 0.866 162 Q CB -0.558 28.195 28.738 0.025 0.000 0.931 162 Q HN 0.327 nan 8.270 nan 0.000 0.452 163 I N 0.198 120.760 120.570 -0.013 0.000 2.252 163 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 163 I C 2.341 178.377 176.117 -0.135 0.000 1.102 163 I CA 0.813 62.072 61.300 -0.069 0.000 1.385 163 I CB -1.020 36.933 38.000 -0.079 0.000 1.064 163 I HN -0.029 nan 8.210 nan 0.000 0.414 164 V N 1.325 121.159 119.914 -0.133 0.000 2.295 164 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 164 V C 2.488 178.566 176.094 -0.028 0.000 1.049 164 V CA 1.698 63.873 62.300 -0.209 0.000 1.024 164 V CB -0.373 31.454 31.823 0.007 0.000 0.648 164 V HN 0.266 nan 8.190 nan 0.000 0.447 165 I N 0.404 121.027 120.570 0.088 0.000 2.226 165 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 165 I C 2.659 178.828 176.117 0.086 0.000 1.100 165 I CA 1.429 62.821 61.300 0.153 0.000 1.374 165 I CB -0.600 37.468 38.000 0.114 0.000 1.057 165 I HN 0.280 nan 8.210 nan 0.000 0.413 166 A N 0.756 123.592 122.820 0.026 0.000 1.908 166 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 166 A C 2.244 179.817 177.584 -0.018 0.000 1.181 166 A CA 1.603 53.640 52.037 0.001 0.000 0.627 166 A CB -1.008 17.985 19.000 -0.012 0.000 0.818 166 A HN 0.470 nan 8.150 nan 0.000 0.445 167 F N -0.489 119.338 119.950 -0.206 0.000 2.095 167 F HA -0.206 4.321 4.527 0.000 0.000 0.298 167 F C 2.091 177.786 175.800 -0.176 0.000 1.104 167 F CA 1.793 59.624 58.000 -0.281 0.000 1.232 167 F CB -0.529 38.144 39.000 -0.545 0.000 0.987 167 F HN 0.294 nan 8.300 nan 0.000 0.475 168 Y N 0.978 121.168 120.300 -0.182 0.000 2.200 168 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 168 Y C 2.494 178.275 175.900 -0.198 0.000 1.137 168 Y CA 1.574 59.540 58.100 -0.222 0.000 1.163 168 Y CB -1.081 37.375 38.460 -0.006 0.000 0.988 168 Y HN 0.201 nan 8.280 nan 0.000 0.518 169 E N -0.140 120.078 120.200 0.030 0.000 2.038 169 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 169 E C 2.484 179.040 176.600 -0.072 0.000 1.000 169 E CA 1.534 57.925 56.400 -0.014 0.000 0.803 169 E CB -0.152 29.547 29.700 -0.001 0.000 0.750 169 E HN 0.641 nan 8.360 nan 0.000 0.448 170 E N 1.758 121.886 120.200 -0.119 0.000 2.118 170 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 170 E C 1.790 178.286 176.600 -0.173 0.000 0.992 170 E CA 1.683 58.002 56.400 -0.133 0.000 0.804 170 E CB -0.478 29.139 29.700 -0.137 0.000 0.741 170 E HN 0.173 nan 8.360 nan 0.000 0.458 171 R N -1.248 119.084 120.500 -0.279 0.000 2.005 171 R HA 0.333 4.673 4.340 -0.000 0.000 0.213 171 R C 2.474 178.692 176.300 -0.137 0.000 1.308 171 R CA 1.007 56.935 56.100 -0.286 0.000 1.022 171 R CB -0.590 29.351 30.300 -0.598 0.000 0.883 171 R HN 0.487 nan 8.270 nan 0.000 0.470 172 L N 2.595 123.765 121.223 -0.089 0.000 2.762 172 L HA 0.190 4.530 4.340 -0.000 0.000 0.250 172 L C 0.781 177.632 176.870 -0.032 0.000 1.160 172 L CA 1.054 55.875 54.840 -0.031 0.000 0.951 172 L CB -1.950 40.111 42.059 0.004 0.000 1.148 172 L HN 0.478 nan 8.230 nan 0.000 0.424 173 T N 0.000 114.527 114.554 -0.045 0.000 3.816 173 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 173 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 173 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 173 T HN 0.000 nan 8.240 nan 0.000 0.658