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 1re3_1_D DATA FIRST_RESID 129 DATA SEQUENCE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA LAREVDLKDY DATA SEQUENCE EDQQKQLEQV IAK 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 129 K HA 0.000 nan 4.320 nan 0.000 0.191 129 K C 0.000 176.356 176.600 -0.406 0.000 0.988 129 K CA 0.000 55.764 56.287 -0.872 0.000 0.838 129 K CB 0.000 32.294 32.500 -0.343 0.000 1.064 130 V N 2.656 122.400 119.914 -0.284 0.000 3.354 130 V HA -0.002 4.118 4.120 0.000 0.000 0.258 130 V C 1.648 177.692 176.094 -0.082 0.000 1.159 130 V CA 1.437 63.658 62.300 -0.132 0.000 1.125 130 V CB 0.521 32.292 31.823 -0.087 0.000 0.774 130 V HN 0.314 nan 8.190 nan 0.000 0.464 131 Q N -1.721 118.029 119.800 -0.083 0.000 2.164 131 Q HA 0.120 4.460 4.340 0.000 0.000 0.226 131 Q C 1.257 177.329 176.000 0.120 0.000 0.813 131 Q CA 0.240 56.054 55.803 0.020 0.000 0.978 131 Q CB -0.658 28.101 28.738 0.035 0.000 1.149 131 Q HN 0.669 nan 8.270 nan 0.000 0.489 132 H N 0.305 119.376 119.070 0.002 0.000 2.457 132 H HA 0.007 4.563 4.556 0.000 0.000 0.294 132 H C 1.146 176.476 175.328 0.002 0.000 1.064 132 H CA 0.989 57.038 56.048 0.002 0.000 1.330 132 H CB 0.388 30.151 29.762 0.002 0.000 1.395 132 H HN 0.116 nan 8.280 nan 0.000 0.541 133 I N 1.308 121.952 120.570 0.123 0.000 2.163 133 I HA -0.299 3.871 4.170 0.000 0.000 0.240 133 I C 2.654 178.800 176.117 0.048 0.000 1.081 133 I CA 1.341 62.680 61.300 0.066 0.000 1.353 133 I CB -0.659 37.363 38.000 0.036 0.000 1.054 133 I HN 0.344 nan 8.210 nan 0.000 0.407 134 Q N 0.453 120.278 119.800 0.043 0.000 2.291 134 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 134 Q C 2.111 178.130 176.000 0.032 0.000 0.976 134 Q CA 1.231 57.053 55.803 0.031 0.000 0.875 134 Q CB -0.520 28.234 28.738 0.026 0.000 0.927 134 Q HN 0.487 nan 8.270 nan 0.000 0.450 135 L N 0.264 121.512 121.223 0.042 0.000 2.307 135 L HA 0.038 4.378 4.340 0.000 0.000 0.211 135 L C 1.928 178.811 176.870 0.021 0.000 1.099 135 L CA 0.679 55.537 54.840 0.030 0.000 0.816 135 L CB -0.370 41.708 42.059 0.031 0.000 0.952 135 L HN 0.303 nan 8.230 nan 0.000 0.455 136 L N 0.556 121.797 121.223 0.030 0.000 2.131 136 L HA -0.155 4.185 4.340 0.000 0.000 0.206 136 L C 2.604 179.485 176.870 0.020 0.000 1.087 136 L CA 1.516 56.369 54.840 0.022 0.000 0.767 136 L CB -0.524 41.554 42.059 0.032 0.000 0.917 136 L HN 0.546 nan 8.230 nan 0.000 0.441 137 Q N -1.099 118.714 119.800 0.022 0.000 2.435 137 Q HA -0.203 4.137 4.340 0.000 0.000 0.207 137 Q C 1.835 177.846 176.000 0.017 0.000 0.956 137 Q CA 0.913 56.727 55.803 0.019 0.000 0.917 137 Q CB -0.126 28.622 28.738 0.018 0.000 0.997 137 Q HN 0.327 nan 8.270 nan 0.000 0.497 138 K N 0.495 120.905 120.400 0.016 0.000 2.186 138 K HA -0.002 4.318 4.320 0.000 0.000 0.202 138 K C 1.389 177.996 176.600 0.013 0.000 1.052 138 K CA 0.669 56.965 56.287 0.014 0.000 0.965 138 K CB 0.286 32.794 32.500 0.013 0.000 0.746 138 K HN 0.183 nan 8.250 nan 0.000 0.457 139 N N 0.703 119.410 118.700 0.012 0.000 2.250 139 N HA -0.123 4.617 4.740 0.000 0.000 0.181 139 N C 1.848 177.367 175.510 0.014 0.000 1.017 139 N CA 1.452 54.508 53.050 0.010 0.000 0.866 139 N CB -0.006 38.484 38.487 0.005 0.000 0.985 139 N HN 0.183 nan 8.380 nan 0.000 0.429 140 V N -0.116 119.808 119.914 0.017 0.000 2.667 140 V HA 0.025 4.145 4.120 0.000 0.000 0.252 140 V C 2.293 178.404 176.094 0.028 0.000 1.065 140 V CA 1.145 63.458 62.300 0.023 0.000 1.083 140 V CB -0.467 31.368 31.823 0.020 0.000 0.692 140 V HN 0.091 nan 8.190 nan 0.000 0.468 141 R N 0.667 121.181 120.500 0.023 0.000 2.092 141 R HA 0.005 4.345 4.340 0.000 0.000 0.231 141 R C 2.190 178.505 176.300 0.025 0.000 1.119 141 R CA 1.613 57.728 56.100 0.025 0.000 0.970 141 R CB -0.454 29.858 30.300 0.019 0.000 0.864 141 R HN 0.608 nan 8.270 nan 0.000 0.440 142 A N -0.040 122.792 122.820 0.019 0.000 1.975 142 A HA -0.101 4.219 4.320 0.000 0.000 0.215 142 A C 1.950 179.545 177.584 0.018 0.000 1.170 142 A CA 0.750 52.796 52.037 0.015 0.000 0.656 142 A CB -0.243 18.763 19.000 0.010 0.000 0.821 142 A HN 0.456 nan 8.150 nan 0.000 0.449 143 Q N -0.438 119.378 119.800 0.026 0.000 2.172 143 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 143 Q C 1.857 177.891 176.000 0.056 0.000 0.964 143 Q CA 0.852 56.675 55.803 0.034 0.000 0.855 143 Q CB -0.176 28.582 28.738 0.034 0.000 0.918 143 Q HN 0.674 nan 8.270 nan 0.000 0.444 144 L N -0.540 120.725 121.223 0.070 0.000 1.994 144 L HA -0.209 4.131 4.340 0.000 0.000 0.208 144 L C 2.333 179.246 176.870 0.071 0.000 1.071 144 L CA 0.977 55.890 54.840 0.122 0.000 0.745 144 L CB -0.416 41.713 42.059 0.116 0.000 0.892 144 L HN 0.141 nan 8.230 nan 0.000 0.431 145 V N -0.146 119.785 119.914 0.028 0.000 2.255 145 V HA -0.350 3.770 4.120 0.000 0.000 0.247 145 V C 2.282 178.353 176.094 -0.039 0.000 1.051 145 V CA 2.161 64.452 62.300 -0.013 0.000 1.018 145 V CB -0.532 31.287 31.823 -0.006 0.000 0.641 145 V HN 0.521 nan 8.190 nan 0.000 0.445 146 D N -0.536 119.855 120.400 -0.015 0.000 2.116 146 D HA -0.206 4.434 4.640 0.000 0.000 0.193 146 D C 2.121 178.399 176.300 -0.038 0.000 0.998 146 D CA 1.605 55.593 54.000 -0.020 0.000 0.836 146 D CB -0.125 40.675 40.800 -0.000 0.000 0.951 146 D HN 0.191 nan 8.370 nan 0.000 0.449 147 M N 0.088 119.676 119.600 -0.020 0.000 2.156 147 M HA -0.073 4.407 4.480 0.000 0.000 0.264 147 M C 2.206 178.341 176.300 -0.274 0.000 1.067 147 M CA 0.980 56.261 55.300 -0.031 0.000 1.131 147 M CB -0.818 31.885 32.600 0.172 0.000 1.368 147 M HN 0.061 nan 8.290 nan 0.000 0.416 148 K N 0.168 120.309 120.400 -0.432 0.000 2.063 148 K HA -0.169 4.151 4.320 0.000 0.000 0.208 148 K C 2.114 178.513 176.600 -0.335 0.000 1.048 148 K CA 1.468 57.363 56.287 -0.654 0.000 0.928 148 K CB 0.070 32.318 32.500 -0.419 0.000 0.713 148 K HN 0.202 nan 8.250 nan 0.000 0.442 149 R N 0.166 120.552 120.500 -0.192 0.000 2.075 149 R HA -0.118 4.222 4.340 0.000 0.000 0.232 149 R C 2.359 178.599 176.300 -0.101 0.000 1.126 149 R CA 1.236 57.265 56.100 -0.118 0.000 0.963 149 R CB -0.350 29.905 30.300 -0.075 0.000 0.858 149 R HN 0.186 nan 8.270 nan 0.000 0.435 150 L N 1.272 122.438 121.223 -0.094 0.000 2.141 150 L HA -0.131 4.209 4.340 0.000 0.000 0.209 150 L C 2.038 178.869 176.870 -0.063 0.000 1.094 150 L CA 1.856 56.660 54.840 -0.059 0.000 0.763 150 L CB -0.366 41.673 42.059 -0.034 0.000 0.908 150 L HN 0.053 nan 8.230 nan 0.000 0.437 151 E N -0.859 119.273 120.200 -0.113 0.000 2.047 151 E HA -0.162 4.188 4.350 0.000 0.000 0.191 151 E C 2.058 178.613 176.600 -0.075 0.000 0.987 151 E CA 1.773 58.118 56.400 -0.091 0.000 0.799 151 E CB -0.268 29.315 29.700 -0.195 0.000 0.752 151 E HN 0.318 nan 8.360 nan 0.000 0.449 152 V N 0.950 120.801 119.914 -0.106 0.000 2.427 152 V HA -0.206 3.914 4.120 0.000 0.000 0.248 152 V C 1.970 178.037 176.094 -0.045 0.000 1.051 152 V CA 2.080 64.338 62.300 -0.070 0.000 1.048 152 V CB -0.593 31.182 31.823 -0.080 0.000 0.666 152 V HN 0.358 nan 8.190 nan 0.000 0.456 153 D N -0.133 120.240 120.400 -0.046 0.000 2.178 153 D HA -0.134 4.506 4.640 0.000 0.000 0.201 153 D C 1.922 178.209 176.300 -0.021 0.000 0.980 153 D CA 1.218 55.200 54.000 -0.031 0.000 0.842 153 D CB -0.089 40.693 40.800 -0.030 0.000 0.948 153 D HN 0.447 nan 8.370 nan 0.000 0.472 154 I N -0.221 120.337 120.570 -0.020 0.000 2.406 154 I HA -0.132 4.038 4.170 0.000 0.000 0.249 154 I C 1.838 177.951 176.117 -0.007 0.000 1.122 154 I CA 0.766 62.061 61.300 -0.010 0.000 1.431 154 I CB -0.098 37.900 38.000 -0.004 0.000 1.087 154 I HN -0.011 nan 8.210 nan 0.000 0.424 155 D N 1.365 121.760 120.400 -0.009 0.000 2.117 155 D HA -0.168 4.472 4.640 0.000 0.000 0.197 155 D C 2.139 178.435 176.300 -0.006 0.000 0.987 155 D CA 1.480 55.477 54.000 -0.004 0.000 0.829 155 D CB 0.041 40.837 40.800 -0.005 0.000 0.961 155 D HN 0.256 nan 8.370 nan 0.000 0.460 156 I N 0.031 120.595 120.570 -0.010 0.000 2.163 156 I HA -0.212 3.958 4.170 0.000 0.000 0.240 156 I C 2.396 178.509 176.117 -0.007 0.000 1.081 156 I CA 1.016 62.311 61.300 -0.009 0.000 1.353 156 I CB -0.170 37.823 38.000 -0.012 0.000 1.054 156 I HN -0.036 nan 8.210 nan 0.000 0.407 157 K N 0.714 121.110 120.400 -0.007 0.000 2.057 157 K HA -0.123 4.197 4.320 0.000 0.000 0.207 157 K C 2.114 178.712 176.600 -0.003 0.000 1.049 157 K CA 1.358 57.642 56.287 -0.005 0.000 0.931 157 K CB -0.144 32.353 32.500 -0.006 0.000 0.714 157 K HN 0.290 nan 8.250 nan 0.000 0.440 158 I N 0.676 121.245 120.570 -0.002 0.000 2.179 158 I HA -0.298 3.872 4.170 0.000 0.000 0.242 158 I C 2.681 178.798 176.117 -0.000 0.000 1.088 158 I CA 1.171 62.471 61.300 -0.000 0.000 1.357 158 I CB -0.223 37.778 38.000 0.002 0.000 1.051 158 I HN 0.187 nan 8.210 nan 0.000 0.409 159 R N 0.987 121.486 120.500 -0.001 0.000 2.120 159 R HA -0.166 4.174 4.340 0.000 0.000 0.234 159 R C 2.326 178.626 176.300 -0.001 0.000 1.123 159 R CA 1.761 57.860 56.100 -0.000 0.000 0.975 159 R CB -0.133 30.167 30.300 -0.001 0.000 0.866 159 R HN 0.432 nan 8.270 nan 0.000 0.446 160 S N -1.264 114.434 115.700 -0.002 0.000 2.603 160 S HA -0.070 4.400 4.470 0.000 0.000 0.229 160 S C 1.649 176.248 174.600 -0.001 0.000 0.972 160 S CA 0.610 58.809 58.200 -0.002 0.000 0.935 160 S CB -0.316 62.882 63.200 -0.003 0.000 0.769 160 S HN 0.410 nan 8.310 nan 0.000 0.536 161 C N 1.001 120.300 119.300 -0.001 0.000 2.673 161 C HA 0.345 4.805 4.460 0.000 0.000 0.264 161 C C 2.624 177.614 174.990 -0.000 0.000 1.304 161 C CA -0.184 58.834 59.018 -0.000 0.000 1.727 161 C CB -1.326 26.414 27.740 -0.000 0.000 1.932 161 C HN 0.708 nan 8.230 nan 0.000 0.563 162 R N 1.384 121.884 120.500 -0.000 0.000 2.127 162 R HA -0.107 4.233 4.340 0.000 0.000 0.238 162 R C 1.945 178.245 176.300 0.000 0.000 1.134 162 R CA 1.753 57.853 56.100 0.000 0.000 0.975 162 R CB -0.381 29.919 30.300 0.000 0.000 0.865 162 R HN 0.548 nan 8.270 nan 0.000 0.447 163 G N -1.791 107.009 108.800 -0.000 0.000 3.042 163 G HA2 0.009 3.969 3.960 0.000 0.000 0.212 163 G HA3 0.009 3.969 3.960 0.000 0.000 0.212 163 G C 0.661 175.561 174.900 -0.000 0.000 1.166 163 G CA 0.065 45.164 45.100 -0.000 0.000 0.767 163 G HN 0.273 nan 8.290 nan 0.000 0.546 164 S N -1.251 114.449 115.700 -0.000 0.000 2.930 164 S HA 0.143 4.613 4.470 0.000 0.000 0.253 164 S C 0.837 175.437 174.600 -0.000 0.000 1.083 164 S CA -0.074 58.126 58.200 -0.000 0.000 0.836 164 S CB 0.393 63.593 63.200 -0.001 0.000 0.814 164 S HN 0.352 nan 8.310 nan 0.000 0.467 165 C N 2.489 121.789 119.300 0.000 0.000 2.325 165 C HA 0.502 4.962 4.460 0.000 0.000 0.370 165 C C 2.407 177.398 174.990 0.001 0.000 1.217 165 C CA -0.261 58.757 59.018 0.000 0.000 2.254 165 C CB 1.019 28.759 27.740 0.000 0.000 2.282 165 C HN 0.644 nan 8.230 nan 0.000 0.564 166 S N 0.596 116.296 115.700 0.001 0.000 2.413 166 S HA -0.200 4.270 4.470 0.000 0.000 0.237 166 S C 0.504 175.104 174.600 0.001 0.000 1.044 166 S CA 1.593 59.794 58.200 0.001 0.000 1.024 166 S CB -0.418 62.782 63.200 0.001 0.000 0.829 166 S HN 0.940 nan 8.310 nan 0.000 0.475 167 R N -0.925 119.576 120.500 0.001 0.000 2.774 167 R HA 0.687 5.027 4.340 0.000 0.000 0.279 167 R C -1.876 174.425 176.300 0.002 0.000 1.022 167 R CA -0.627 55.474 56.100 0.001 0.000 0.855 167 R CB 0.522 30.823 30.300 0.002 0.000 1.279 167 R HN 0.206 nan 8.270 nan 0.000 0.485 168 A N 1.313 124.135 122.820 0.002 0.000 2.340 168 A HA 0.617 4.937 4.320 0.000 0.000 0.331 168 A C -0.912 176.673 177.584 0.003 0.000 1.140 168 A CA -0.838 51.200 52.037 0.002 0.000 0.801 168 A CB 1.366 20.367 19.000 0.002 0.000 1.234 168 A HN 0.636 nan 8.150 nan 0.000 0.469 169 L N 2.251 123.477 121.223 0.003 0.000 2.462 169 L HA 0.476 4.816 4.340 0.000 0.000 0.272 169 L C 0.718 177.591 176.870 0.005 0.000 1.166 169 L CA 0.449 55.292 54.840 0.004 0.000 0.880 169 L CB 0.470 42.532 42.059 0.005 0.000 1.142 169 L HN 0.805 nan 8.230 nan 0.000 0.473 170 A N 7.281 130.104 122.820 0.005 0.000 2.409 170 A HA 0.632 4.952 4.320 0.000 0.000 0.267 170 A C 0.137 177.725 177.584 0.007 0.000 1.127 170 A CA -0.234 51.806 52.037 0.006 0.000 0.795 170 A CB -0.001 19.002 19.000 0.005 0.000 1.061 170 A HN 0.908 nan 8.150 nan 0.000 0.502 171 R N 1.254 121.759 120.500 0.009 0.000 2.844 171 R HA 0.822 5.162 4.340 0.000 0.000 0.264 171 R C -1.079 175.229 176.300 0.014 0.000 1.077 171 R CA -0.877 55.230 56.100 0.012 0.000 0.953 171 R CB 1.154 31.461 30.300 0.013 0.000 1.272 171 R HN 0.599 nan 8.270 nan 0.000 0.447 172 E N 0.081 120.292 120.200 0.019 0.000 2.430 172 E HA 0.478 4.828 4.350 0.000 0.000 0.279 172 E C -1.813 174.808 176.600 0.034 0.000 1.003 172 E CA -0.995 55.418 56.400 0.022 0.000 0.801 172 E CB 3.080 32.792 29.700 0.020 0.000 1.313 172 E HN 0.327 nan 8.360 nan 0.000 0.459 173 V N 2.140 122.078 119.914 0.040 0.000 2.487 173 V HA 0.203 4.323 4.120 0.000 0.000 0.298 173 V C -0.740 175.405 176.094 0.084 0.000 1.028 173 V CA -0.742 61.596 62.300 0.064 0.000 0.860 173 V CB 1.669 33.518 31.823 0.043 0.000 0.991 173 V HN 0.660 nan 8.190 nan 0.000 0.427 174 D N 4.090 124.566 120.400 0.126 0.000 2.619 174 D HA 0.226 4.866 4.640 0.000 0.000 0.224 174 D C 1.189 177.614 176.300 0.207 0.000 1.133 174 D CA 0.138 54.208 54.000 0.116 0.000 1.017 174 D CB 0.377 41.212 40.800 0.060 0.000 1.077 174 D HN 0.502 nan 8.370 nan 0.000 0.503 175 L N 1.302 122.621 121.223 0.161 0.000 2.083 175 L HA -0.198 4.142 4.340 0.000 0.000 0.209 175 L C 2.321 179.286 176.870 0.159 0.000 1.083 175 L CA 0.882 55.825 54.840 0.171 0.000 0.752 175 L CB -0.255 41.848 42.059 0.074 0.000 0.899 175 L HN 0.169 nan 8.230 nan 0.000 0.433 176 K N 0.737 121.192 120.400 0.092 0.000 2.020 176 K HA -0.274 4.046 4.320 0.000 0.000 0.212 176 K C 1.719 178.348 176.600 0.047 0.000 1.050 176 K CA 2.129 58.450 56.287 0.058 0.000 0.929 176 K CB -0.454 32.066 32.500 0.033 0.000 0.714 176 K HN 0.180 nan 8.250 nan 0.000 0.443 177 D N -1.392 119.019 120.400 0.018 0.000 2.123 177 D HA -0.182 4.458 4.640 0.000 0.000 0.196 177 D C 1.661 177.911 176.300 -0.082 0.000 0.992 177 D CA 1.332 55.294 54.000 -0.062 0.000 0.833 177 D CB -0.136 40.580 40.800 -0.139 0.000 0.954 177 D HN 0.320 nan 8.370 nan 0.000 0.455 178 Y N 0.837 121.137 120.300 0.001 0.000 2.181 178 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 178 Y C 2.464 178.364 175.900 0.001 0.000 1.146 178 Y CA 1.376 59.476 58.100 0.001 0.000 1.164 178 Y CB -0.256 38.205 38.460 0.001 0.000 0.982 178 Y HN 0.076 nan 8.280 nan 0.000 0.515 179 E N -0.191 120.103 120.200 0.156 0.000 2.077 179 E HA -0.204 4.146 4.350 0.000 0.000 0.193 179 E C 1.698 178.329 176.600 0.051 0.000 0.989 179 E CA 1.401 57.854 56.400 0.087 0.000 0.800 179 E CB -0.068 29.671 29.700 0.064 0.000 0.746 179 E HN 0.445 nan 8.360 nan 0.000 0.452 180 D N 0.496 120.915 120.400 0.032 0.000 2.084 180 D HA -0.149 4.491 4.640 0.000 0.000 0.196 180 D C 1.980 178.284 176.300 0.006 0.000 0.985 180 D CA 0.948 54.955 54.000 0.011 0.000 0.826 180 D CB -0.292 40.506 40.800 -0.003 0.000 0.978 180 D HN 0.188 nan 8.370 nan 0.000 0.456 181 Q N 0.201 119.997 119.800 -0.006 0.000 2.197 181 Q HA -0.199 4.141 4.340 0.000 0.000 0.207 181 Q C 2.155 178.164 176.000 0.015 0.000 0.984 181 Q CA 1.237 57.034 55.803 -0.011 0.000 0.869 181 Q CB -0.139 28.572 28.738 -0.046 0.000 0.906 181 Q HN 0.573 nan 8.270 nan 0.000 0.426 182 Q N -0.314 119.508 119.800 0.037 0.000 2.398 182 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 182 Q C 1.354 177.371 176.000 0.027 0.000 0.932 182 Q CA 0.468 56.295 55.803 0.040 0.000 0.916 182 Q CB 0.100 28.873 28.738 0.059 0.000 1.024 182 Q HN 0.181 nan 8.270 nan 0.000 0.504 183 K N 1.189 121.602 120.400 0.023 0.000 2.044 183 K HA -0.111 4.209 4.320 0.000 0.000 0.204 183 K C 2.150 178.757 176.600 0.012 0.000 1.049 183 K CA 1.137 57.434 56.287 0.016 0.000 0.945 183 K CB -0.009 32.500 32.500 0.015 0.000 0.724 183 K HN 0.223 nan 8.250 nan 0.000 0.440 184 Q N 1.086 120.891 119.800 0.009 0.000 2.234 184 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 184 Q C 2.030 178.034 176.000 0.006 0.000 0.980 184 Q CA 1.138 56.944 55.803 0.004 0.000 0.869 184 Q CB 0.062 28.799 28.738 -0.001 0.000 0.912 184 Q HN 0.189 nan 8.270 nan 0.000 0.436 185 L N 0.697 121.926 121.223 0.010 0.000 2.068 185 L HA -0.071 4.269 4.340 0.000 0.000 0.204 185 L C 1.972 178.849 176.870 0.011 0.000 1.076 185 L CA 1.602 56.449 54.840 0.011 0.000 0.753 185 L CB -0.278 41.791 42.059 0.016 0.000 0.910 185 L HN 0.067 nan 8.230 nan 0.000 0.439 186 E N -0.087 120.121 120.200 0.013 0.000 2.209 186 E HA -0.248 4.102 4.350 0.000 0.000 0.196 186 E C 2.075 178.680 176.600 0.009 0.000 0.993 186 E CA 1.115 57.522 56.400 0.011 0.000 0.819 186 E CB -0.191 29.516 29.700 0.012 0.000 0.745 186 E HN 0.692 nan 8.360 nan 0.000 0.477 187 Q N 0.040 119.845 119.800 0.008 0.000 2.049 187 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 187 Q C 2.330 178.334 176.000 0.006 0.000 0.971 187 Q CA 1.127 56.933 55.803 0.006 0.000 0.833 187 Q CB 0.005 28.746 28.738 0.005 0.000 0.896 187 Q HN 0.113 nan 8.270 nan 0.000 0.434 188 V N 1.339 121.257 119.914 0.006 0.000 2.626 188 V HA -0.163 3.957 4.120 0.000 0.000 0.252 188 V C 1.637 177.735 176.094 0.007 0.000 1.067 188 V CA 1.141 63.445 62.300 0.006 0.000 1.081 188 V CB -0.305 31.521 31.823 0.006 0.000 0.686 188 V HN 0.346 nan 8.190 nan 0.000 0.468 189 I N 0.706 121.281 120.570 0.008 0.000 3.702 189 I HA 0.208 4.378 4.170 0.000 0.000 0.305 189 I C 0.899 177.020 176.117 0.007 0.000 1.346 189 I CA 0.650 61.956 61.300 0.009 0.000 1.258 189 I CB -0.436 37.570 38.000 0.010 0.000 1.121 189 I HN 0.271 nan 8.210 nan 0.000 0.437 190 A N 0.326 123.150 122.820 0.006 0.000 2.556 190 A HA 0.278 4.598 4.320 0.000 0.000 0.208 190 A C 0.212 177.799 177.584 0.004 0.000 1.156 190 A CA -0.456 51.584 52.037 0.005 0.000 1.290 190 A CB 0.166 19.169 19.000 0.005 0.000 1.169 190 A HN 0.003 nan 8.150 nan 0.000 0.468 191 K N 0.000 120.402 120.400 0.004 0.000 2.780 191 K HA 0.000 4.320 4.320 0.000 0.000 0.191 191 K CA 0.000 56.289 56.287 0.003 0.000 0.838 191 K CB 0.000 32.502 32.500 0.003 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543