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 2h43_1_D DATA FIRST_RESID 126 DATA SEQUENCE VIEKVQHIQL LQKNVRAQLV DMKRLEVDID IKIRSCRGSC SRALAREVDL DATA SEQUENCE KDYEDQQKQL EQVIAKDLLP 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 126 V HA 0.000 nan 4.120 nan 0.000 0.000 126 V C 0.000 176.096 176.094 0.003 0.000 0.000 126 V CA 0.000 62.301 62.300 0.002 0.000 0.000 126 V CB 0.000 31.824 31.823 0.002 0.000 0.000 127 I N -3.055 117.517 120.570 0.003 0.000 2.538 127 I HA 0.540 4.710 4.170 -0.000 0.000 0.244 127 I C 0.053 176.172 176.117 0.004 0.000 1.500 127 I CA -0.044 61.259 61.300 0.005 0.000 1.019 127 I CB 0.973 38.976 38.000 0.006 0.000 1.507 127 I HN 0.051 nan 8.210 nan 0.000 0.476 128 E N 1.948 122.149 120.200 0.003 0.000 2.444 128 E HA 0.206 4.556 4.350 -0.000 0.000 0.203 128 E C 1.435 178.034 176.600 -0.002 0.000 0.847 128 E CA 0.444 56.843 56.400 -0.002 0.000 1.142 128 E CB 0.642 30.337 29.700 -0.008 0.000 1.125 128 E HN 0.439 nan 8.360 nan 0.000 0.521 129 K N 1.238 121.638 120.400 0.001 0.000 2.067 129 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 129 K C 2.258 178.888 176.600 0.050 0.000 1.048 129 K CA 1.246 57.537 56.287 0.007 0.000 0.954 129 K CB -0.612 31.892 32.500 0.006 0.000 0.737 129 K HN 0.106 nan 8.250 nan 0.000 0.444 130 V N 0.523 120.462 119.914 0.042 0.000 2.351 130 V HA -0.470 3.650 4.120 -0.000 0.000 0.245 130 V C 2.012 178.145 176.094 0.065 0.000 1.059 130 V CA 2.972 65.300 62.300 0.046 0.000 1.105 130 V CB -1.840 29.999 31.823 0.028 0.000 0.845 130 V HN 0.289 nan 8.190 nan 0.000 0.477 131 Q N -0.033 119.803 119.800 0.060 0.000 2.268 131 Q HA -0.298 4.042 4.340 -0.000 0.000 0.213 131 Q C 2.078 178.140 176.000 0.102 0.000 0.995 131 Q CA 2.547 58.389 55.803 0.066 0.000 0.901 131 Q CB -0.897 27.877 28.738 0.060 0.000 0.921 131 Q HN 0.973 nan 8.270 nan 0.000 0.421 132 H N -0.660 118.410 119.070 0.001 0.000 2.547 132 H HA 0.101 4.657 4.556 -0.000 0.000 0.272 132 H C 1.477 176.806 175.328 0.001 0.000 0.989 132 H CA 1.163 57.211 56.048 0.001 0.000 1.214 132 H CB 0.299 30.061 29.762 0.000 0.000 1.389 132 H HN 0.517 nan 8.280 nan 0.000 0.577 133 I N -3.187 117.421 120.570 0.063 0.000 3.718 133 I HA 0.098 4.268 4.170 -0.000 0.000 0.297 133 I C 1.425 177.540 176.117 -0.003 0.000 1.220 133 I CA 0.123 61.430 61.300 0.012 0.000 1.381 133 I CB 0.016 38.036 38.000 0.034 0.000 1.238 133 I HN -0.109 nan 8.210 nan 0.000 0.448 134 Q N 1.517 121.322 119.800 0.008 0.000 2.364 134 Q HA -0.005 4.335 4.340 -0.000 0.000 0.209 134 Q C 2.212 178.207 176.000 -0.009 0.000 0.977 134 Q CA 1.278 57.083 55.803 0.002 0.000 0.885 134 Q CB 0.009 28.752 28.738 0.008 0.000 0.941 134 Q HN 0.592 nan 8.270 nan 0.000 0.464 135 L N -0.102 121.109 121.223 -0.021 0.000 2.095 135 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 135 L C 1.926 178.769 176.870 -0.045 0.000 1.080 135 L CA 0.836 55.655 54.840 -0.036 0.000 0.759 135 L CB -0.229 41.794 42.059 -0.059 0.000 0.914 135 L HN 0.372 nan 8.230 nan 0.000 0.439 136 L N 0.271 121.459 121.223 -0.059 0.000 2.131 136 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 136 L C 2.441 179.294 176.870 -0.028 0.000 1.092 136 L CA 1.721 56.529 54.840 -0.054 0.000 0.759 136 L CB -0.709 41.315 42.059 -0.058 0.000 0.903 136 L HN 0.465 nan 8.230 nan 0.000 0.435 137 Q N -0.680 119.109 119.800 -0.019 0.000 2.046 137 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 137 Q C 2.060 178.055 176.000 -0.008 0.000 0.975 137 Q CA 1.255 57.052 55.803 -0.010 0.000 0.836 137 Q CB 0.014 28.749 28.738 -0.005 0.000 0.896 137 Q HN 0.389 nan 8.270 nan 0.000 0.428 138 K N 0.794 121.188 120.400 -0.010 0.000 2.057 138 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 138 K C 1.598 178.193 176.600 -0.007 0.000 1.049 138 K CA 0.855 57.138 56.287 -0.007 0.000 0.931 138 K CB -0.432 32.064 32.500 -0.008 0.000 0.714 138 K HN 0.218 nan 8.250 nan 0.000 0.440 139 N N 0.841 119.532 118.700 -0.014 0.000 2.289 139 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 139 N C 1.773 177.279 175.510 -0.006 0.000 1.016 139 N CA 0.757 53.799 53.050 -0.013 0.000 0.872 139 N CB 0.016 38.489 38.487 -0.024 0.000 0.973 139 N HN -0.034 nan 8.380 nan 0.000 0.433 140 V N 0.732 120.642 119.914 -0.006 0.000 2.878 140 V HA -0.025 4.095 4.120 -0.000 0.000 0.250 140 V C 2.377 178.477 176.094 0.009 0.000 1.075 140 V CA 0.731 63.031 62.300 -0.000 0.000 1.096 140 V CB -0.298 31.522 31.823 -0.005 0.000 0.724 140 V HN 0.190 nan 8.190 nan 0.000 0.467 141 R N 1.041 121.546 120.500 0.007 0.000 2.120 141 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 141 R C 2.120 178.431 176.300 0.019 0.000 1.123 141 R CA 1.676 57.784 56.100 0.014 0.000 0.975 141 R CB -0.337 29.969 30.300 0.009 0.000 0.866 141 R HN 0.455 nan 8.270 nan 0.000 0.446 142 A N 0.118 122.946 122.820 0.013 0.000 1.898 142 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 142 A C 2.012 179.608 177.584 0.021 0.000 1.183 142 A CA 1.013 53.058 52.037 0.014 0.000 0.622 142 A CB -0.423 18.580 19.000 0.006 0.000 0.824 142 A HN 0.483 nan 8.150 nan 0.000 0.444 143 Q N -0.892 118.920 119.800 0.021 0.000 2.364 143 Q HA 0.006 4.346 4.340 -0.000 0.000 0.207 143 Q C 1.757 177.791 176.000 0.056 0.000 0.970 143 Q CA 0.688 56.508 55.803 0.029 0.000 0.888 143 Q CB -0.098 28.651 28.738 0.020 0.000 0.951 143 Q HN 0.685 nan 8.270 nan 0.000 0.469 144 L N -0.983 120.276 121.223 0.061 0.000 2.209 144 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 144 L C 1.946 178.891 176.870 0.125 0.000 1.094 144 L CA 0.239 55.144 54.840 0.109 0.000 0.790 144 L CB 0.221 42.328 42.059 0.080 0.000 0.932 144 L HN 0.059 nan 8.230 nan 0.000 0.447 145 V N -0.646 119.307 119.914 0.065 0.000 2.273 145 V HA -0.262 3.858 4.120 -0.000 0.000 0.242 145 V C 2.104 178.206 176.094 0.014 0.000 1.035 145 V CA 1.908 64.228 62.300 0.034 0.000 1.013 145 V CB -0.424 31.409 31.823 0.017 0.000 0.652 145 V HN 0.419 nan 8.190 nan 0.000 0.452 146 D N -0.480 119.932 120.400 0.019 0.000 2.203 146 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 146 D C 2.057 178.361 176.300 0.007 0.000 0.997 146 D CA 1.545 55.550 54.000 0.009 0.000 0.863 146 D CB -0.058 40.750 40.800 0.014 0.000 0.928 146 D HN 0.190 nan 8.370 nan 0.000 0.458 147 M N -0.283 119.345 119.600 0.046 0.000 2.248 147 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 147 M C 2.170 178.411 176.300 -0.099 0.000 1.079 147 M CA 0.766 56.109 55.300 0.072 0.000 1.150 147 M CB -0.703 32.039 32.600 0.238 0.000 1.366 147 M HN 0.008 nan 8.290 nan 0.000 0.433 148 K N 0.397 120.676 120.400 -0.202 0.000 2.020 148 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 148 K C 2.142 178.531 176.600 -0.353 0.000 1.050 148 K CA 1.688 57.598 56.287 -0.627 0.000 0.929 148 K CB -0.002 32.314 32.500 -0.306 0.000 0.714 148 K HN 0.166 nan 8.250 nan 0.000 0.443 149 R N 0.226 120.623 120.500 -0.171 0.000 2.094 149 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 149 R C 2.450 178.692 176.300 -0.097 0.000 1.137 149 R CA 1.696 57.730 56.100 -0.110 0.000 0.943 149 R CB -0.534 29.729 30.300 -0.061 0.000 0.850 149 R HN 0.197 nan 8.270 nan 0.000 0.433 150 L N 1.371 122.548 121.223 -0.076 0.000 2.042 150 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 150 L C 2.175 179.006 176.870 -0.064 0.000 1.076 150 L CA 1.967 56.777 54.840 -0.050 0.000 0.749 150 L CB -0.495 41.552 42.059 -0.021 0.000 0.893 150 L HN 0.148 nan 8.230 nan 0.000 0.432 151 E N -1.208 118.926 120.200 -0.109 0.000 2.085 151 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 151 E C 2.020 178.560 176.600 -0.100 0.000 0.994 151 E CA 1.925 58.258 56.400 -0.111 0.000 0.801 151 E CB -0.124 29.439 29.700 -0.228 0.000 0.743 151 E HN 0.380 nan 8.360 nan 0.000 0.453 152 V N 0.586 120.426 119.914 -0.124 0.000 2.379 152 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 152 V C 2.023 178.083 176.094 -0.057 0.000 1.044 152 V CA 2.001 64.249 62.300 -0.088 0.000 1.036 152 V CB -0.623 31.144 31.823 -0.093 0.000 0.664 152 V HN 0.374 nan 8.190 nan 0.000 0.453 153 D N 0.254 120.622 120.400 -0.053 0.000 2.104 153 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 153 D C 1.955 178.239 176.300 -0.027 0.000 0.994 153 D CA 1.567 55.546 54.000 -0.036 0.000 0.830 153 D CB -0.146 40.635 40.800 -0.032 0.000 0.959 153 D HN 0.421 nan 8.370 nan 0.000 0.452 154 I N -0.011 120.542 120.570 -0.027 0.000 2.493 154 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 154 I C 1.790 177.897 176.117 -0.016 0.000 1.160 154 I CA 0.980 62.270 61.300 -0.017 0.000 1.445 154 I CB -0.233 37.760 38.000 -0.012 0.000 1.086 154 I HN 0.109 nan 8.210 nan 0.000 0.433 155 D N 1.351 121.737 120.400 -0.022 0.000 2.117 155 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 155 D C 2.166 178.457 176.300 -0.015 0.000 0.982 155 D CA 1.251 55.241 54.000 -0.018 0.000 0.828 155 D CB 0.060 40.846 40.800 -0.023 0.000 0.967 155 D HN 0.253 nan 8.370 nan 0.000 0.464 156 I N 0.216 120.775 120.570 -0.018 0.000 2.252 156 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 156 I C 2.229 178.339 176.117 -0.011 0.000 1.102 156 I CA 0.808 62.099 61.300 -0.015 0.000 1.385 156 I CB -0.164 37.826 38.000 -0.017 0.000 1.064 156 I HN -0.001 nan 8.210 nan 0.000 0.414 157 K N 0.933 121.326 120.400 -0.011 0.000 2.025 157 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 157 K C 2.014 178.611 176.600 -0.006 0.000 1.049 157 K CA 1.364 57.646 56.287 -0.009 0.000 0.933 157 K CB -0.463 32.033 32.500 -0.008 0.000 0.714 157 K HN 0.350 nan 8.250 nan 0.000 0.438 158 I N 0.937 121.503 120.570 -0.006 0.000 2.567 158 I HA -0.225 3.945 4.170 -0.000 0.000 0.257 158 I C 2.717 178.832 176.117 -0.004 0.000 1.184 158 I CA 0.860 62.157 61.300 -0.004 0.000 1.451 158 I CB -0.170 37.828 38.000 -0.003 0.000 1.089 158 I HN 0.164 nan 8.210 nan 0.000 0.441 159 R N 0.865 121.361 120.500 -0.005 0.000 2.066 159 R HA -0.111 4.229 4.340 -0.000 0.000 0.224 159 R C 2.430 178.727 176.300 -0.004 0.000 1.122 159 R CA 1.411 57.508 56.100 -0.005 0.000 0.974 159 R CB -0.152 30.145 30.300 -0.006 0.000 0.871 159 R HN 0.305 nan 8.270 nan 0.000 0.435 160 S N -0.842 114.855 115.700 -0.005 0.000 2.584 160 S HA -0.104 4.366 4.470 -0.000 0.000 0.240 160 S C 1.562 176.160 174.600 -0.004 0.000 0.975 160 S CA 0.881 59.079 58.200 -0.005 0.000 0.949 160 S CB -0.512 62.684 63.200 -0.005 0.000 0.761 160 S HN 0.490 nan 8.310 nan 0.000 0.536 161 C N 0.540 119.838 119.300 -0.003 0.000 2.735 161 C HA 0.387 4.847 4.460 -0.000 0.000 0.271 161 C C 2.570 177.559 174.990 -0.002 0.000 1.281 161 C CA 0.009 59.026 59.018 -0.002 0.000 1.719 161 C CB -1.200 26.539 27.740 -0.002 0.000 2.024 161 C HN 0.746 nan 8.230 nan 0.000 0.566 162 R N 1.361 121.860 120.500 -0.002 0.000 2.193 162 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 162 R C 1.992 178.291 176.300 -0.002 0.000 1.110 162 R CA 1.680 57.779 56.100 -0.002 0.000 0.988 162 R CB -0.381 29.918 30.300 -0.002 0.000 0.871 162 R HN 0.520 nan 8.270 nan 0.000 0.458 163 G N -1.767 107.031 108.800 -0.002 0.000 2.623 163 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.214 163 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.214 163 G C 0.918 175.817 174.900 -0.002 0.000 1.138 163 G CA 0.445 45.544 45.100 -0.002 0.000 0.794 163 G HN 0.354 nan 8.290 nan 0.000 0.535 164 S N -1.161 114.538 115.700 -0.002 0.000 2.554 164 S HA 0.190 4.660 4.470 -0.000 0.000 0.227 164 S C 0.621 175.220 174.600 -0.001 0.000 1.050 164 S CA -0.287 57.912 58.200 -0.001 0.000 0.927 164 S CB 0.482 63.681 63.200 -0.002 0.000 0.859 164 S HN 0.339 nan 8.310 nan 0.000 0.494 165 C N 1.026 120.326 119.300 -0.001 0.000 2.486 165 C HA 0.657 5.117 4.460 -0.000 0.000 0.348 165 C C 2.055 177.044 174.990 -0.001 0.000 1.203 165 C CA -0.703 58.314 59.018 -0.001 0.000 1.911 165 C CB 1.230 28.970 27.740 -0.001 0.000 2.340 165 C HN 0.340 nan 8.230 nan 0.000 0.511 166 S N 0.768 116.468 115.700 -0.000 0.000 2.557 166 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 166 S C 0.859 175.459 174.600 -0.000 0.000 1.092 166 S CA 1.225 59.425 58.200 -0.000 0.000 1.310 166 S CB -0.280 62.920 63.200 0.000 0.000 1.147 166 S HN 0.845 nan 8.310 nan 0.000 0.402 167 R N 0.938 121.438 120.500 0.000 0.000 2.500 167 R HA 0.747 5.087 4.340 -0.000 0.000 0.277 167 R C -0.576 175.724 176.300 0.000 0.000 1.026 167 R CA -0.530 55.571 56.100 0.000 0.000 1.058 167 R CB 1.019 31.319 30.300 0.001 0.000 1.078 167 R HN 0.353 nan 8.270 nan 0.000 0.509 168 A N 2.829 125.649 122.820 0.000 0.000 2.387 168 A HA 0.503 4.823 4.320 -0.000 0.000 0.303 168 A C -0.776 176.809 177.584 0.001 0.000 1.145 168 A CA -1.092 50.946 52.037 0.000 0.000 0.801 168 A CB 1.475 20.474 19.000 -0.000 0.000 1.342 168 A HN 0.695 nan 8.150 nan 0.000 0.440 169 L N 1.479 122.703 121.223 0.001 0.000 2.290 169 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 169 L C 0.678 177.550 176.870 0.002 0.000 1.078 169 L CA -0.445 54.396 54.840 0.002 0.000 0.815 169 L CB 1.234 43.295 42.059 0.003 0.000 1.162 169 L HN 0.854 nan 8.230 nan 0.000 0.435 170 A N 6.671 129.492 122.820 0.003 0.000 2.409 170 A HA 0.630 4.950 4.320 -0.000 0.000 0.262 170 A C -0.176 177.410 177.584 0.004 0.000 1.113 170 A CA -0.241 51.797 52.037 0.003 0.000 0.790 170 A CB 0.318 19.319 19.000 0.003 0.000 1.046 170 A HN 0.878 nan 8.150 nan 0.000 0.496 171 R N 1.477 121.980 120.500 0.004 0.000 2.687 171 R HA 0.598 4.938 4.340 -0.000 0.000 0.265 171 R C -1.700 174.604 176.300 0.007 0.000 1.048 171 R CA -0.751 55.353 56.100 0.007 0.000 0.884 171 R CB 0.999 31.303 30.300 0.007 0.000 1.258 171 R HN 0.592 nan 8.270 nan 0.000 0.469 172 E N 0.735 120.942 120.200 0.011 0.000 2.392 172 E HA 0.550 4.900 4.350 -0.000 0.000 0.269 172 E C -1.364 175.249 176.600 0.020 0.000 0.924 172 E CA -1.271 55.136 56.400 0.013 0.000 0.784 172 E CB 3.176 32.885 29.700 0.014 0.000 1.292 172 E HN 0.279 nan 8.360 nan 0.000 0.447 173 V N 1.560 121.487 119.914 0.021 0.000 2.407 173 V HA 0.139 4.259 4.120 -0.000 0.000 0.291 173 V C -0.808 175.321 176.094 0.059 0.000 1.018 173 V CA -0.739 61.582 62.300 0.036 0.000 0.842 173 V CB 1.597 33.422 31.823 0.003 0.000 0.996 173 V HN 0.662 nan 8.190 nan 0.000 0.426 174 D N 4.814 125.272 120.400 0.097 0.000 2.545 174 D HA 0.081 4.721 4.640 -0.000 0.000 0.227 174 D C 0.935 177.350 176.300 0.192 0.000 1.150 174 D CA -0.442 53.622 54.000 0.107 0.000 1.046 174 D CB 0.720 41.572 40.800 0.085 0.000 1.098 174 D HN 0.447 nan 8.370 nan 0.000 0.502 175 L N 0.622 121.929 121.223 0.139 0.000 2.599 175 L HA 0.269 4.609 4.340 -0.000 0.000 0.230 175 L C 1.492 178.465 176.870 0.172 0.000 1.141 175 L CA 0.607 55.549 54.840 0.170 0.000 0.877 175 L CB -0.529 41.547 42.059 0.028 0.000 1.009 175 L HN -0.074 nan 8.230 nan 0.000 0.447 176 K N 0.747 121.220 120.400 0.122 0.000 2.044 176 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 176 K C 1.765 178.409 176.600 0.073 0.000 1.045 176 K CA 1.228 57.563 56.287 0.079 0.000 0.951 176 K CB -0.546 31.981 32.500 0.046 0.000 0.738 176 K HN 0.305 nan 8.250 nan 0.000 0.443 177 D N -0.820 119.609 120.400 0.048 0.000 2.203 177 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 177 D C 1.495 177.737 176.300 -0.097 0.000 0.997 177 D CA 1.210 55.187 54.000 -0.039 0.000 0.863 177 D CB -0.000 40.748 40.800 -0.087 0.000 0.928 177 D HN 0.216 nan 8.370 nan 0.000 0.458 178 Y N 0.901 121.200 120.300 -0.001 0.000 2.133 178 Y HA -0.088 4.462 4.550 -0.000 0.000 0.287 178 Y C 2.443 178.342 175.900 -0.002 0.000 1.134 178 Y CA 1.373 59.472 58.100 -0.002 0.000 1.133 178 Y CB -0.309 38.150 38.460 -0.002 0.000 0.987 178 Y HN 0.026 nan 8.280 nan 0.000 0.502 179 E N 0.141 120.434 120.200 0.154 0.000 2.021 179 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 179 E C 1.802 178.427 176.600 0.042 0.000 1.015 179 E CA 1.596 58.046 56.400 0.083 0.000 0.824 179 E CB -0.296 29.442 29.700 0.064 0.000 0.762 179 E HN 0.441 nan 8.360 nan 0.000 0.454 180 D N 0.613 121.027 120.400 0.023 0.000 2.170 180 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 180 D C 1.973 178.268 176.300 -0.007 0.000 1.004 180 D CA 1.358 55.359 54.000 0.003 0.000 0.860 180 D CB -0.346 40.449 40.800 -0.009 0.000 0.931 180 D HN 0.338 nan 8.370 nan 0.000 0.448 181 Q N -0.113 119.674 119.800 -0.022 0.000 2.230 181 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 181 Q C 2.196 178.193 176.000 -0.005 0.000 0.963 181 Q CA 0.703 56.487 55.803 -0.032 0.000 0.866 181 Q CB -0.018 28.671 28.738 -0.082 0.000 0.931 181 Q HN 0.458 nan 8.270 nan 0.000 0.452 182 Q N 0.879 120.691 119.800 0.019 0.000 2.033 182 Q HA -0.066 4.274 4.340 -0.000 0.000 0.196 182 Q C 1.607 177.617 176.000 0.018 0.000 0.970 182 Q CA 0.861 56.682 55.803 0.029 0.000 0.828 182 Q CB 0.131 28.899 28.738 0.050 0.000 0.895 182 Q HN 0.199 nan 8.270 nan 0.000 0.440 183 K N 0.147 120.557 120.400 0.018 0.000 2.519 183 K HA -0.167 4.153 4.320 -0.000 0.000 0.196 183 K C 1.504 178.107 176.600 0.006 0.000 1.041 183 K CA 0.796 57.090 56.287 0.012 0.000 0.954 183 K CB 0.139 32.647 32.500 0.013 0.000 0.774 183 K HN 0.066 nan 8.250 nan 0.000 0.480 184 Q N -0.431 119.371 119.800 0.003 0.000 2.532 184 Q HA 0.136 4.476 4.340 -0.000 0.000 0.247 184 Q C 1.583 177.582 176.000 -0.001 0.000 0.872 184 Q CA 0.066 55.868 55.803 -0.001 0.000 0.963 184 Q CB 0.111 28.846 28.738 -0.006 0.000 1.159 184 Q HN 0.074 nan 8.270 nan 0.000 0.598 185 L N 1.157 122.379 121.223 -0.001 0.000 2.187 185 L HA -0.153 4.186 4.340 -0.000 0.000 0.213 185 L C 1.344 178.215 176.870 0.002 0.000 1.100 185 L CA 1.878 56.717 54.840 -0.001 0.000 0.765 185 L CB -0.308 41.752 42.059 0.001 0.000 0.904 185 L HN 0.274 nan 8.230 nan 0.000 0.437 186 E N -0.224 119.979 120.200 0.005 0.000 2.047 186 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 186 E C 2.070 178.672 176.600 0.004 0.000 0.987 186 E CA 0.997 57.400 56.400 0.005 0.000 0.799 186 E CB -0.118 29.586 29.700 0.007 0.000 0.752 186 E HN 0.634 nan 8.360 nan 0.000 0.449 187 Q N 0.328 120.130 119.800 0.003 0.000 2.084 187 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 187 Q C 2.381 178.382 176.000 0.002 0.000 0.978 187 Q CA 1.258 57.062 55.803 0.002 0.000 0.844 187 Q CB -0.129 28.610 28.738 0.002 0.000 0.898 187 Q HN 0.121 nan 8.270 nan 0.000 0.426 188 V N 1.179 121.094 119.914 0.001 0.000 2.392 188 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 188 V C 2.094 178.190 176.094 0.002 0.000 1.059 188 V CA 1.636 63.936 62.300 0.001 0.000 1.051 188 V CB -0.447 31.376 31.823 -0.000 0.000 0.658 188 V HN 0.327 nan 8.190 nan 0.000 0.455 189 I N 0.213 120.784 120.570 0.002 0.000 2.400 189 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 189 I C 2.631 178.750 176.117 0.003 0.000 1.109 189 I CA 1.106 62.408 61.300 0.003 0.000 1.425 189 I CB -0.663 37.339 38.000 0.003 0.000 1.094 189 I HN 0.230 nan 8.210 nan 0.000 0.425 190 A N 0.857 123.679 122.820 0.003 0.000 2.084 190 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 190 A C 1.422 179.008 177.584 0.003 0.000 1.161 190 A CA 1.016 53.055 52.037 0.003 0.000 0.653 190 A CB -0.504 18.498 19.000 0.003 0.000 0.802 190 A HN 0.245 nan 8.150 nan 0.000 0.457 191 K N 1.606 122.007 120.400 0.003 0.000 2.451 191 K HA 0.104 4.424 4.320 -0.000 0.000 0.280 191 K C -0.180 176.422 176.600 0.004 0.000 1.020 191 K CA -0.060 56.229 56.287 0.003 0.000 1.008 191 K CB -0.051 32.451 32.500 0.003 0.000 0.917 191 K HN 0.330 nan 8.250 nan 0.000 0.478 192 D N 2.742 123.144 120.400 0.004 0.000 2.341 192 D HA -0.024 4.616 4.640 -0.000 0.000 0.235 192 D C 0.003 176.306 176.300 0.005 0.000 1.265 192 D CA 0.761 54.764 54.000 0.004 0.000 0.888 192 D CB 0.391 41.193 40.800 0.003 0.000 1.192 192 D HN 0.543 nan 8.370 nan 0.000 0.462 193 L N 1.337 122.563 121.223 0.005 0.000 3.425 193 L HA 0.267 4.607 4.340 -0.000 0.000 0.330 193 L C -0.946 175.928 176.870 0.006 0.000 1.317 193 L CA -0.550 54.294 54.840 0.006 0.000 0.940 193 L CB 0.039 42.102 42.059 0.008 0.000 1.378 193 L HN 0.386 nan 8.230 nan 0.000 0.611 194 L N -0.427 120.799 121.223 0.005 0.000 2.932 194 L HA -0.180 4.160 4.340 -0.000 0.000 0.604 194 L C -2.042 174.831 176.870 0.004 0.000 1.002 194 L CA -0.239 54.604 54.840 0.004 0.000 1.316 194 L CB -1.408 40.653 42.059 0.004 0.000 1.668 194 L HN 0.106 nan 8.230 nan 0.000 0.803 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.102 63.100 0.003 0.000 0.800 195 P CB 0.000 31.702 31.700 0.003 0.000 0.726