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_B DATA FIRST_RESID 112 DATA SEQUENCE DKPRGFARGL DPERIIGATD SSGELMFLMK WKDSDEADLV LAKEANMKCP DATA SEQUENCE QIVIAFYEER LT 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 112 D HA 0.000 nan 4.640 nan 0.000 0.175 112 D C 0.000 176.292 176.300 -0.014 0.000 2.045 112 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 112 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 113 K N 1.606 121.996 120.400 -0.017 0.000 2.123 113 K HA 0.837 5.157 4.320 -0.000 0.000 0.248 113 K C -1.994 174.584 176.600 -0.036 0.000 0.969 113 K CA -1.176 55.096 56.287 -0.024 0.000 0.882 113 K CB 2.135 34.624 32.500 -0.018 0.000 1.080 113 K HN 0.546 nan 8.250 nan 0.000 0.441 114 P HA 0.417 nan 4.420 nan 0.000 0.278 114 P C -0.777 176.480 177.300 -0.071 0.000 1.266 114 P CA -0.611 62.455 63.100 -0.058 0.000 0.807 114 P CB 1.199 32.853 31.700 -0.076 0.000 1.094 115 R N -1.253 119.213 120.500 -0.056 0.000 2.888 115 R HA 0.585 4.925 4.340 -0.000 0.000 0.266 115 R C 0.415 176.686 176.300 -0.048 0.000 1.020 115 R CA -0.250 55.823 56.100 -0.045 0.000 0.963 115 R CB 1.316 31.623 30.300 0.012 0.000 1.197 115 R HN 0.852 nan 8.270 nan 0.000 0.481 116 G N 0.904 109.704 108.800 -0.001 0.000 2.582 116 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.288 116 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.288 116 G C 0.439 175.160 174.900 -0.299 0.000 1.247 116 G CA 0.587 45.744 45.100 0.095 0.000 0.972 116 G HN 0.536 nan 8.290 nan 0.000 0.557 117 F N 1.692 121.631 119.950 -0.019 0.000 2.269 117 F HA 0.129 4.656 4.527 0.000 0.000 0.301 117 F C 3.073 178.732 175.800 -0.235 0.000 1.082 117 F CA 2.011 59.918 58.000 -0.155 0.000 1.360 117 F CB -0.462 38.580 39.000 0.070 0.000 1.041 117 F HN 0.585 nan 8.300 nan 0.000 0.512 118 A N 0.174 122.986 122.820 -0.012 0.000 2.131 118 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 118 A C 2.199 179.691 177.584 -0.152 0.000 1.158 118 A CA 1.140 53.143 52.037 -0.057 0.000 0.665 118 A CB -0.640 18.345 19.000 -0.026 0.000 0.795 118 A HN 0.368 nan 8.150 nan 0.000 0.460 119 R N -1.315 119.000 120.500 -0.309 0.000 2.235 119 R HA 0.082 4.422 4.340 -0.000 0.000 0.213 119 R C 1.442 177.576 176.300 -0.277 0.000 1.059 119 R CA 0.545 56.445 56.100 -0.334 0.000 0.997 119 R CB -0.304 29.672 30.300 -0.539 0.000 0.884 119 R HN 0.700 nan 8.270 nan 0.000 0.462 120 G N 1.226 109.869 108.800 -0.262 0.000 2.160 120 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 120 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 120 G C 0.040 174.845 174.900 -0.158 0.000 1.008 120 G CA -0.012 44.998 45.100 -0.151 0.000 0.724 120 G HN 0.153 nan 8.290 nan 0.000 0.514 121 L N 0.068 121.106 121.223 -0.308 0.000 2.379 121 L HA 0.456 4.796 4.340 -0.000 0.000 0.269 121 L C 0.131 177.020 176.870 0.032 0.000 1.084 121 L CA -1.112 53.630 54.840 -0.163 0.000 0.802 121 L CB 0.622 42.546 42.059 -0.225 0.000 1.175 121 L HN -0.048 nan 8.230 nan 0.000 0.448 122 D N 2.606 123.098 120.400 0.153 0.000 2.350 122 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 122 D C -2.199 174.329 176.300 0.379 0.000 1.119 122 D CA -1.123 53.015 54.000 0.229 0.000 0.886 122 D CB 0.707 41.590 40.800 0.137 0.000 1.195 122 D HN 0.200 nan 8.370 nan 0.000 0.437 123 P HA 0.041 nan 4.420 nan 0.000 0.271 123 P C 0.190 177.470 177.300 -0.034 0.000 1.216 123 P CA 0.038 63.161 63.100 0.039 0.000 0.776 123 P CB 1.670 33.364 31.700 -0.011 0.000 0.881 124 E N 2.810 122.917 120.200 -0.155 0.000 2.279 124 E HA 0.106 4.456 4.350 -0.000 0.000 0.199 124 E C 0.317 176.832 176.600 -0.141 0.000 0.893 124 E CA 0.052 56.391 56.400 -0.102 0.000 0.978 124 E CB 0.713 30.363 29.700 -0.082 0.000 0.964 124 E HN 0.327 nan 8.360 nan 0.000 0.486 125 R N 0.335 120.700 120.500 -0.225 0.000 2.604 125 R HA 0.336 4.676 4.340 -0.000 0.000 0.261 125 R C -1.689 174.427 176.300 -0.307 0.000 1.080 125 R CA -0.505 55.470 56.100 -0.208 0.000 0.917 125 R CB 1.177 31.396 30.300 -0.136 0.000 1.252 125 R HN 0.027 nan 8.270 nan 0.000 0.456 126 I N 5.953 126.319 120.570 -0.340 0.000 2.395 126 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 126 I C 1.442 177.353 176.117 -0.342 0.000 1.023 126 I CA -0.111 60.884 61.300 -0.507 0.000 1.350 126 I CB 1.364 38.794 38.000 -0.950 0.000 1.409 126 I HN 0.626 nan 8.210 nan 0.000 0.507 127 I N 2.136 122.528 120.570 -0.296 0.000 4.154 127 I HA 0.594 4.764 4.170 -0.000 0.000 0.334 127 I C 0.518 176.614 176.117 -0.035 0.000 1.371 127 I CA -0.140 61.097 61.300 -0.105 0.000 1.110 127 I CB 0.415 38.361 38.000 -0.091 0.000 1.085 127 I HN 0.586 nan 8.210 nan 0.000 0.398 128 G N 1.082 109.775 108.800 -0.177 0.000 2.489 128 G HA2 0.674 4.634 3.960 -0.000 0.000 0.291 128 G HA3 0.674 4.634 3.960 -0.000 0.000 0.291 128 G C -2.115 172.718 174.900 -0.111 0.000 1.487 128 G CA -0.115 44.977 45.100 -0.014 0.000 0.795 128 G HN 0.378 nan 8.290 nan 0.000 0.513 129 A N -0.431 122.447 122.820 0.098 0.000 2.449 129 A HA 0.948 5.268 4.320 -0.000 0.000 0.302 129 A C -0.504 177.120 177.584 0.067 0.000 1.048 129 A CA -0.191 51.911 52.037 0.108 0.000 0.708 129 A CB 2.271 21.458 19.000 0.311 0.000 1.274 129 A HN 1.680 nan 8.150 nan 0.000 0.410 130 T N 0.316 114.865 114.554 -0.009 0.000 2.952 130 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 130 T C -1.270 173.406 174.700 -0.039 0.000 1.064 130 T CA -0.055 62.041 62.100 -0.006 0.000 1.008 130 T CB 1.234 70.099 68.868 -0.006 0.000 1.078 130 T HN 0.762 nan 8.240 nan 0.000 0.459 131 D N 2.198 122.588 120.400 -0.016 0.000 2.538 131 D HA 0.105 4.745 4.640 -0.000 0.000 0.231 131 D C 1.583 177.876 176.300 -0.012 0.000 1.229 131 D CA 0.102 54.087 54.000 -0.025 0.000 0.828 131 D CB -0.014 40.777 40.800 -0.015 0.000 1.035 131 D HN 0.423 nan 8.370 nan 0.000 0.495 132 S N 0.207 115.903 115.700 -0.007 0.000 2.419 132 S HA -0.237 4.233 4.470 -0.000 0.000 0.233 132 S C 1.873 176.470 174.600 -0.006 0.000 1.016 132 S CA 1.276 59.474 58.200 -0.003 0.000 0.974 132 S CB -0.719 62.481 63.200 0.001 0.000 0.786 132 S HN 0.309 nan 8.310 nan 0.000 0.492 133 S N 0.370 116.063 115.700 -0.011 0.000 2.522 133 S HA 0.368 4.838 4.470 -0.000 0.000 0.227 133 S C 1.736 176.330 174.600 -0.011 0.000 0.986 133 S CA 0.786 58.980 58.200 -0.010 0.000 0.929 133 S CB -0.754 62.438 63.200 -0.014 0.000 0.769 133 S HN 1.577 nan 8.310 nan 0.000 0.529 134 G N -0.532 108.260 108.800 -0.012 0.000 2.194 134 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 134 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 134 G C -0.153 174.736 174.900 -0.018 0.000 0.987 134 G CA 0.133 45.226 45.100 -0.011 0.000 0.635 134 G HN 0.661 nan 8.290 nan 0.000 0.520 135 E N -0.730 119.453 120.200 -0.028 0.000 2.222 135 E HA 0.628 4.978 4.350 -0.000 0.000 0.267 135 E C -0.333 176.223 176.600 -0.072 0.000 0.884 135 E CA -0.769 55.606 56.400 -0.042 0.000 0.764 135 E CB 2.310 31.988 29.700 -0.036 0.000 1.169 135 E HN 0.878 nan 8.360 nan 0.000 0.413 136 L N 3.139 124.300 121.223 -0.103 0.000 2.410 136 L HA 0.398 4.738 4.340 -0.000 0.000 0.273 136 L C -0.345 176.345 176.870 -0.300 0.000 1.144 136 L CA 0.849 55.576 54.840 -0.188 0.000 0.863 136 L CB -0.172 41.769 42.059 -0.196 0.000 1.140 136 L HN 0.626 nan 8.230 nan 0.000 0.463 137 M N 5.037 124.447 119.600 -0.317 0.000 2.530 137 M HA 0.447 4.927 4.480 -0.000 0.000 0.307 137 M C -1.308 174.756 176.300 -0.394 0.000 1.161 137 M CA -0.451 54.660 55.300 -0.315 0.000 0.903 137 M CB 2.040 34.565 32.600 -0.126 0.000 1.711 137 M HN 0.258 nan 8.290 nan 0.000 0.451 138 F N 1.778 121.655 119.950 -0.122 0.000 2.450 138 F HA 0.498 5.025 4.527 0.000 0.000 0.332 138 F C -0.264 175.395 175.800 -0.235 0.000 1.093 138 F CA -1.078 56.767 58.000 -0.258 0.000 1.003 138 F CB 1.189 39.983 39.000 -0.343 0.000 1.151 138 F HN 0.343 nan 8.300 nan 0.000 0.474 139 L N 4.650 125.833 121.223 -0.068 0.000 2.295 139 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 139 L C -0.423 176.288 176.870 -0.265 0.000 1.079 139 L CA -0.258 54.502 54.840 -0.134 0.000 0.830 139 L CB 0.070 42.062 42.059 -0.111 0.000 1.200 139 L HN 0.605 nan 8.230 nan 0.000 0.438 140 M N 5.099 124.481 119.600 -0.364 0.000 2.080 140 M HA 0.343 4.823 4.480 -0.000 0.000 0.350 140 M C -0.507 175.282 176.300 -0.850 0.000 1.173 140 M CA -0.415 54.468 55.300 -0.694 0.000 1.052 140 M CB 0.659 32.640 32.600 -1.031 0.000 1.577 140 M HN 0.433 nan 8.290 nan 0.000 0.455 141 K N 4.782 124.792 120.400 -0.650 0.000 2.297 141 K HA 0.307 4.627 4.320 -0.000 0.000 0.286 141 K C -1.899 174.348 176.600 -0.588 0.000 1.053 141 K CA 0.231 56.222 56.287 -0.493 0.000 0.940 141 K CB 0.333 32.678 32.500 -0.258 0.000 1.019 141 K HN 0.676 nan 8.250 nan 0.000 0.475 142 W N 4.186 125.423 121.300 -0.104 0.000 2.417 142 W HA 0.354 5.014 4.660 -0.000 0.000 0.317 142 W C 0.314 176.793 176.519 -0.067 0.000 1.121 142 W CA -0.916 56.367 57.345 -0.103 0.000 1.208 142 W CB 0.827 30.221 29.460 -0.110 0.000 1.253 142 W HN 0.411 nan 8.180 nan 0.000 0.533 143 K N 2.843 123.356 120.400 0.189 0.000 2.448 143 K HA -0.078 4.242 4.320 -0.000 0.000 0.278 143 K C 0.119 176.777 176.600 0.097 0.000 1.009 143 K CA 0.625 56.973 56.287 0.103 0.000 0.995 143 K CB 0.295 32.847 32.500 0.087 0.000 0.917 143 K HN 0.578 nan 8.250 nan 0.000 0.481 144 D N 0.617 121.052 120.400 0.059 0.000 2.945 144 D HA -0.170 4.470 4.640 -0.000 0.000 0.225 144 D C -0.922 175.406 176.300 0.046 0.000 1.158 144 D CA 1.196 55.221 54.000 0.042 0.000 0.805 144 D CB -1.165 39.654 40.800 0.032 0.000 1.098 144 D HN 0.370 nan 8.370 nan 0.000 0.426 145 S N -0.308 115.432 115.700 0.067 0.000 2.556 145 S HA 0.397 4.867 4.470 -0.000 0.000 0.271 145 S C 0.053 174.691 174.600 0.064 0.000 1.135 145 S CA -0.271 57.971 58.200 0.070 0.000 0.858 145 S CB 1.706 64.975 63.200 0.114 0.000 1.114 145 S HN 0.040 nan 8.310 nan 0.000 0.468 146 D N 1.377 121.807 120.400 0.049 0.000 2.340 146 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 146 D C -0.139 176.192 176.300 0.051 0.000 1.039 146 D CA 0.140 54.162 54.000 0.037 0.000 0.866 146 D CB 0.058 40.872 40.800 0.023 0.000 0.913 146 D HN 0.433 nan 8.370 nan 0.000 0.523 147 E N 0.671 120.928 120.200 0.095 0.000 2.313 147 E HA 0.516 4.866 4.350 -0.000 0.000 0.276 147 E C -0.522 176.190 176.600 0.186 0.000 1.031 147 E CA -0.372 56.110 56.400 0.137 0.000 0.857 147 E CB 1.766 31.560 29.700 0.158 0.000 1.040 147 E HN 0.259 nan 8.360 nan 0.000 0.408 148 A N 3.773 126.655 122.820 0.102 0.000 2.359 148 A HA 0.487 4.807 4.320 -0.000 0.000 0.303 148 A C -0.980 176.636 177.584 0.054 0.000 1.066 148 A CA -0.851 51.186 52.037 -0.001 0.000 0.730 148 A CB 1.140 20.085 19.000 -0.091 0.000 1.211 148 A HN 0.437 nan 8.150 nan 0.000 0.439 149 D N 1.606 122.063 120.400 0.094 0.000 2.457 149 D HA 0.427 5.067 4.640 -0.000 0.000 0.240 149 D C -0.288 176.040 176.300 0.046 0.000 1.041 149 D CA -0.251 53.827 54.000 0.130 0.000 0.861 149 D CB 1.795 42.765 40.800 0.284 0.000 1.394 149 D HN 0.488 nan 8.370 nan 0.000 0.473 150 L N 1.135 122.383 121.223 0.041 0.000 2.455 150 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 150 L C 0.333 177.251 176.870 0.079 0.000 1.174 150 L CA -0.203 54.654 54.840 0.029 0.000 0.869 150 L CB 0.464 42.532 42.059 0.014 0.000 1.130 150 L HN 0.156 nan 8.230 nan 0.000 0.474 151 V N 1.935 121.902 119.914 0.089 0.000 2.823 151 V HA 0.488 4.608 4.120 -0.000 0.000 0.312 151 V C -0.201 175.957 176.094 0.107 0.000 1.072 151 V CA -1.127 61.280 62.300 0.178 0.000 0.937 151 V CB 1.918 33.941 31.823 0.334 0.000 1.013 151 V HN 0.539 nan 8.190 nan 0.000 0.430 152 L N 3.133 124.419 121.223 0.106 0.000 2.490 152 L HA 0.332 4.672 4.340 -0.000 0.000 0.274 152 L C 1.973 178.846 176.870 0.006 0.000 1.201 152 L CA 0.596 55.443 54.840 0.013 0.000 0.869 152 L CB 1.221 43.295 42.059 0.025 0.000 1.123 152 L HN 1.031 nan 8.230 nan 0.000 0.484 153 A N 3.921 126.626 122.820 -0.192 0.000 1.917 153 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 153 A C 2.164 179.791 177.584 0.072 0.000 1.182 153 A CA 1.691 53.605 52.037 -0.204 0.000 0.633 153 A CB -0.349 18.336 19.000 -0.524 0.000 0.819 153 A HN 0.868 nan 8.150 nan 0.000 0.448 154 K N -0.736 119.677 120.400 0.023 0.000 2.113 154 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 154 K C 2.149 178.774 176.600 0.042 0.000 1.047 154 K CA 1.692 58.004 56.287 0.041 0.000 0.928 154 K CB -0.134 32.375 32.500 0.015 0.000 0.716 154 K HN 0.738 nan 8.250 nan 0.000 0.446 155 E N 0.404 120.629 120.200 0.042 0.000 2.047 155 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 155 E C 1.986 178.562 176.600 -0.040 0.000 0.987 155 E CA 0.935 57.318 56.400 -0.028 0.000 0.799 155 E CB -0.025 29.671 29.700 -0.007 0.000 0.752 155 E HN 0.314 nan 8.360 nan 0.000 0.449 156 A N 1.325 124.259 122.820 0.191 0.000 1.933 156 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 156 A C 1.877 179.572 177.584 0.184 0.000 1.175 156 A CA 1.586 53.802 52.037 0.298 0.000 0.628 156 A CB -0.666 18.613 19.000 0.466 0.000 0.814 156 A HN 0.270 nan 8.150 nan 0.000 0.444 157 N N 0.280 119.100 118.700 0.199 0.000 2.094 157 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 157 N C 1.840 177.399 175.510 0.082 0.000 1.023 157 N CA 2.179 55.325 53.050 0.160 0.000 0.857 157 N CB -0.595 37.990 38.487 0.164 0.000 1.013 157 N HN 0.840 nan 8.380 nan 0.000 0.426 158 M N -0.505 119.114 119.600 0.033 0.000 2.236 158 M HA 0.096 4.576 4.480 -0.000 0.000 0.266 158 M C 1.502 177.784 176.300 -0.030 0.000 1.070 158 M CA 1.362 56.659 55.300 -0.006 0.000 1.137 158 M CB -0.057 32.523 32.600 -0.033 0.000 1.378 158 M HN -0.157 nan 8.290 nan 0.000 0.426 159 K N 0.644 120.994 120.400 -0.082 0.000 2.186 159 K HA 0.074 4.394 4.320 -0.000 0.000 0.202 159 K C 0.600 177.229 176.600 0.048 0.000 1.052 159 K CA 1.069 57.301 56.287 -0.091 0.000 0.965 159 K CB 0.299 32.569 32.500 -0.384 0.000 0.746 159 K HN 0.686 nan 8.250 nan 0.000 0.457 160 C N -0.544 118.812 119.300 0.094 0.000 3.421 160 C HA 0.368 4.828 4.460 -0.000 0.000 0.194 160 C C -1.884 173.145 174.990 0.065 0.000 1.418 160 C CA -1.737 57.344 59.018 0.105 0.000 1.226 160 C CB 0.387 28.222 27.740 0.159 0.000 1.875 160 C HN 0.084 nan 8.230 nan 0.000 0.561 161 P HA -0.171 nan 4.420 nan 0.000 0.218 161 P C 1.550 178.879 177.300 0.048 0.000 1.148 161 P CA 1.788 64.926 63.100 0.063 0.000 0.822 161 P CB 0.234 31.971 31.700 0.061 0.000 0.784 162 Q N -0.453 119.367 119.800 0.034 0.000 2.172 162 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 162 Q C 2.429 178.430 176.000 0.001 0.000 0.964 162 Q CA 0.872 56.689 55.803 0.024 0.000 0.855 162 Q CB -0.686 28.064 28.738 0.021 0.000 0.918 162 Q HN 0.407 nan 8.270 nan 0.000 0.444 163 I N -0.109 120.449 120.570 -0.020 0.000 2.252 163 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 163 I C 2.219 178.249 176.117 -0.145 0.000 1.102 163 I CA 0.663 61.917 61.300 -0.077 0.000 1.385 163 I CB -0.281 37.665 38.000 -0.089 0.000 1.064 163 I HN -0.041 nan 8.210 nan 0.000 0.414 164 V N 1.339 121.162 119.914 -0.152 0.000 2.287 164 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 164 V C 2.337 178.388 176.094 -0.072 0.000 1.053 164 V CA 1.979 64.123 62.300 -0.261 0.000 1.027 164 V CB -0.443 31.337 31.823 -0.073 0.000 0.646 164 V HN 0.325 nan 8.190 nan 0.000 0.447 165 I N 0.382 120.997 120.570 0.075 0.000 2.226 165 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 165 I C 2.690 178.859 176.117 0.087 0.000 1.100 165 I CA 1.476 62.868 61.300 0.154 0.000 1.374 165 I CB -0.636 37.428 38.000 0.107 0.000 1.057 165 I HN 0.296 nan 8.210 nan 0.000 0.413 166 A N 0.836 123.671 122.820 0.024 0.000 1.917 166 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 166 A C 2.251 179.827 177.584 -0.012 0.000 1.182 166 A CA 1.819 53.858 52.037 0.002 0.000 0.633 166 A CB -1.079 17.913 19.000 -0.014 0.000 0.819 166 A HN 0.477 nan 8.150 nan 0.000 0.448 167 F N -0.557 119.268 119.950 -0.208 0.000 2.095 167 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 167 F C 2.112 177.810 175.800 -0.170 0.000 1.104 167 F CA 1.776 59.610 58.000 -0.276 0.000 1.232 167 F CB -0.583 38.093 39.000 -0.541 0.000 0.987 167 F HN 0.296 nan 8.300 nan 0.000 0.475 168 Y N 1.082 121.255 120.300 -0.211 0.000 2.181 168 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 168 Y C 2.527 178.300 175.900 -0.211 0.000 1.146 168 Y CA 1.767 59.720 58.100 -0.244 0.000 1.164 168 Y CB -1.106 37.333 38.460 -0.037 0.000 0.982 168 Y HN 0.217 nan 8.280 nan 0.000 0.515 169 E N -0.366 119.850 120.200 0.026 0.000 2.085 169 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 169 E C 2.471 179.030 176.600 -0.069 0.000 0.994 169 E CA 1.393 57.785 56.400 -0.013 0.000 0.801 169 E CB -0.102 29.597 29.700 -0.001 0.000 0.743 169 E HN 0.672 nan 8.360 nan 0.000 0.453 170 E N 1.046 121.174 120.200 -0.119 0.000 2.051 170 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 170 E C 2.128 178.624 176.600 -0.173 0.000 0.991 170 E CA 1.912 58.232 56.400 -0.133 0.000 0.799 170 E CB -1.035 28.585 29.700 -0.133 0.000 0.748 170 E HN 0.370 nan 8.360 nan 0.000 0.449 171 R N -0.363 119.957 120.500 -0.300 0.000 2.100 171 R HA 0.392 4.732 4.340 -0.000 0.000 0.220 171 R C 2.285 178.507 176.300 -0.131 0.000 1.091 171 R CA 1.440 57.375 56.100 -0.274 0.000 0.986 171 R CB -0.465 29.526 30.300 -0.515 0.000 0.888 171 R HN 0.410 nan 8.270 nan 0.000 0.444 172 L N 0.843 122.012 121.223 -0.091 0.000 2.693 172 L HA 0.259 4.599 4.340 -0.000 0.000 0.235 172 L C 0.885 177.735 176.870 -0.034 0.000 1.127 172 L CA 0.887 55.705 54.840 -0.038 0.000 0.914 172 L CB 0.963 43.017 42.059 -0.007 0.000 1.193 172 L HN 0.590 nan 8.230 nan 0.000 0.502 173 T N 0.000 114.530 114.554 -0.040 0.000 0.000 173 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 173 T CA 0.000 62.082 62.100 -0.030 0.000 0.000 173 T CB 0.000 68.855 68.868 -0.022 0.000 0.000 173 T HN 0.000 nan 8.240 nan 0.000 0.000