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 1gmc_1_G DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.699 174.700 -0.002 0.000 1.109 151 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 151 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 152 P HA 0.449 nan 4.420 nan 0.000 0.271 152 P C -0.209 177.088 177.300 -0.005 0.000 1.218 152 P CA -0.142 62.956 63.100 -0.004 0.000 0.780 152 P CB 1.157 32.854 31.700 -0.005 0.000 0.901 153 D N 0.831 121.228 120.400 -0.005 0.000 2.213 153 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 153 D C 0.352 176.648 176.300 -0.007 0.000 0.961 153 D CA 1.024 55.021 54.000 -0.005 0.000 0.853 153 D CB 0.226 41.023 40.800 -0.004 0.000 0.967 153 D HN 0.413 nan 8.370 nan 0.000 0.496 154 R N 0.498 120.993 120.500 -0.008 0.000 2.407 154 R HA 0.453 4.793 4.340 -0.000 0.000 0.303 154 R C -0.442 175.850 176.300 -0.014 0.000 0.981 154 R CA -0.994 55.099 56.100 -0.011 0.000 0.905 154 R CB 0.455 30.749 30.300 -0.010 0.000 1.099 154 R HN -0.146 nan 8.270 nan 0.000 0.459 155 L N 2.350 123.562 121.223 -0.018 0.000 2.601 155 L HA -0.005 4.335 4.340 -0.000 0.000 0.277 155 L C -0.379 176.476 176.870 -0.026 0.000 1.219 155 L CA 1.064 55.890 54.840 -0.024 0.000 0.915 155 L CB 0.103 42.143 42.059 -0.031 0.000 1.160 155 L HN 0.492 nan 8.230 nan 0.000 0.494 156 Q N 4.826 124.611 119.800 -0.024 0.000 2.204 156 Q HA 0.478 4.818 4.340 -0.000 0.000 0.254 156 Q C -0.836 175.143 176.000 -0.034 0.000 0.981 156 Q CA -0.493 55.295 55.803 -0.024 0.000 0.897 156 Q CB 1.856 30.585 28.738 -0.015 0.000 1.273 156 Q HN 0.773 nan 8.270 nan 0.000 0.464 157 Q N -1.145 118.634 119.800 -0.034 0.000 2.462 157 Q HA 0.855 5.195 4.340 -0.000 0.000 0.285 157 Q C -1.933 174.049 176.000 -0.030 0.000 1.035 157 Q CA -1.087 54.687 55.803 -0.047 0.000 0.799 157 Q CB 2.218 30.914 28.738 -0.069 0.000 1.452 157 Q HN 0.570 nan 8.270 nan 0.000 0.404 158 A N 0.974 123.776 122.820 -0.030 0.000 2.577 158 A HA 0.629 4.949 4.320 -0.000 0.000 0.297 158 A C -1.068 176.509 177.584 -0.012 0.000 1.060 158 A CA -0.193 51.837 52.037 -0.012 0.000 0.697 158 A CB 1.753 20.753 19.000 0.000 0.000 1.281 158 A HN 0.990 nan 8.150 nan 0.000 0.402 159 S N 1.547 117.248 115.700 0.001 0.000 2.565 159 S HA 0.904 5.374 4.470 -0.000 0.000 0.290 159 S C -0.281 174.323 174.600 0.007 0.000 1.150 159 S CA -0.364 57.843 58.200 0.011 0.000 1.058 159 S CB 0.948 64.169 63.200 0.035 0.000 1.032 159 S HN 1.950 nan 8.310 nan 0.000 0.510 160 L N -1.137 120.085 121.223 -0.001 0.000 2.556 160 L HA 0.751 5.091 4.340 -0.000 0.000 0.257 160 L C -3.010 173.850 176.870 -0.017 0.000 0.955 160 L CA -1.987 52.848 54.840 -0.007 0.000 0.850 160 L CB 1.499 43.553 42.059 -0.008 0.000 1.398 160 L HN 0.490 nan 8.230 nan 0.000 0.412 161 P HA 0.390 nan 4.420 nan 0.000 0.277 161 P C -0.874 176.411 177.300 -0.026 0.000 1.240 161 P CA -0.410 62.683 63.100 -0.012 0.000 0.798 161 P CB 1.692 33.393 31.700 0.001 0.000 0.979 162 L N 1.768 122.974 121.223 -0.028 0.000 2.395 162 L HA 0.308 4.648 4.340 -0.000 0.000 0.269 162 L C 0.445 177.313 176.870 -0.003 0.000 1.133 162 L CA -0.718 54.101 54.840 -0.035 0.000 0.812 162 L CB 0.462 42.498 42.059 -0.038 0.000 1.125 162 L HN 0.281 nan 8.230 nan 0.000 0.452 163 L N 0.856 122.086 121.223 0.012 0.000 2.286 163 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 163 L C 0.166 177.062 176.870 0.044 0.000 1.012 163 L CA -0.231 54.633 54.840 0.040 0.000 0.818 163 L CB 2.012 44.112 42.059 0.067 0.000 1.337 163 L HN 0.644 nan 8.230 nan 0.000 0.438 164 S N -1.331 114.402 115.700 0.055 0.000 2.610 164 S HA 0.301 4.771 4.470 -0.000 0.000 0.273 164 S C 0.584 175.229 174.600 0.074 0.000 1.274 164 S CA -0.559 57.672 58.200 0.053 0.000 1.023 164 S CB 0.645 63.873 63.200 0.046 0.000 0.962 164 S HN 0.624 nan 8.310 nan 0.000 0.523 165 N N 0.850 119.591 118.700 0.070 0.000 2.166 165 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 165 N C 2.005 177.575 175.510 0.099 0.000 1.019 165 N CA 1.684 54.788 53.050 0.089 0.000 0.856 165 N CB -0.338 38.194 38.487 0.075 0.000 0.993 165 N HN 0.921 nan 8.380 nan 0.000 0.426 166 T N -0.728 113.872 114.554 0.075 0.000 2.821 166 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 166 T C 1.638 176.380 174.700 0.071 0.000 1.046 166 T CA 1.340 63.480 62.100 0.067 0.000 1.139 166 T CB -0.276 68.619 68.868 0.045 0.000 0.871 166 T HN 0.099 nan 8.240 nan 0.000 0.454 167 N N -0.127 118.621 118.700 0.080 0.000 2.171 167 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 167 N C 2.132 177.739 175.510 0.162 0.000 1.021 167 N CA 1.241 54.344 53.050 0.089 0.000 0.854 167 N CB -0.956 37.589 38.487 0.096 0.000 0.994 167 N HN 0.537 nan 8.380 nan 0.000 0.426 168 c N 0.808 119.533 118.600 0.209 0.000 2.422 168 c HA 0.086 4.656 4.570 -0.000 0.000 0.279 168 c C 2.150 176.437 174.090 0.328 0.000 1.305 168 c CA 0.668 57.191 56.329 0.322 0.000 1.757 168 c CB -1.039 41.630 42.510 0.265 0.000 1.962 168 c HN 0.413 nan 8.230 nan 0.000 0.499 169 K N 0.163 120.692 120.400 0.216 0.000 2.360 169 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 169 K C 1.887 178.553 176.600 0.110 0.000 1.046 169 K CA 1.096 57.496 56.287 0.188 0.000 0.945 169 K CB -0.013 32.565 32.500 0.130 0.000 0.750 169 K HN 0.550 nan 8.250 nan 0.000 0.464 170 K N -0.667 119.751 120.400 0.029 0.000 2.217 170 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 170 K C 1.384 177.840 176.600 -0.239 0.000 1.051 170 K CA 1.123 57.330 56.287 -0.135 0.000 0.952 170 K CB 0.077 32.431 32.500 -0.242 0.000 0.736 170 K HN 0.157 nan 8.250 nan 0.000 0.453 171 Y N -2.012 118.191 120.300 -0.163 0.000 2.343 171 Y HA -0.029 4.521 4.550 -0.000 0.000 0.294 171 Y C 1.376 176.988 175.900 -0.480 0.000 1.122 171 Y CA 0.641 58.477 58.100 -0.440 0.000 1.173 171 Y CB 0.100 38.113 38.460 -0.745 0.000 1.077 171 Y HN 0.072 nan 8.280 nan 0.000 0.542 172 W N -0.483 120.973 121.300 0.259 0.000 3.107 172 W HA 0.413 5.073 4.660 0.000 0.000 0.293 172 W C 1.491 178.114 176.519 0.173 0.000 1.239 172 W CA 0.482 57.966 57.345 0.232 0.000 1.653 172 W CB 0.091 29.720 29.460 0.282 0.000 1.068 172 W HN 0.184 nan 8.180 nan 0.000 0.615 173 G N 1.458 110.437 108.800 0.298 0.000 2.547 173 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.271 173 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.271 173 G C 0.921 175.942 174.900 0.201 0.000 1.209 173 G CA 1.370 46.588 45.100 0.197 0.000 0.959 173 G HN 0.291 nan 8.290 nan 0.000 0.563 174 T N -1.163 113.480 114.554 0.149 0.000 3.163 174 T HA 0.178 4.527 4.350 -0.000 0.000 0.260 174 T C 1.772 176.547 174.700 0.126 0.000 1.156 174 T CA 1.710 63.881 62.100 0.118 0.000 1.072 174 T CB -0.075 68.837 68.868 0.074 0.000 0.937 174 T HN 0.698 nan 8.240 nan 0.000 0.528 175 K N 0.593 121.100 120.400 0.179 0.000 2.366 175 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 175 K C 0.267 177.018 176.600 0.252 0.000 1.044 175 K CA 0.219 56.598 56.287 0.153 0.000 0.973 175 K CB 0.085 32.660 32.500 0.125 0.000 0.767 175 K HN 0.366 nan 8.250 nan 0.000 0.475 176 I N 3.301 124.035 120.570 0.273 0.000 2.347 176 I HA 0.039 4.209 4.170 -0.000 0.000 0.294 176 I C 0.196 176.406 176.117 0.155 0.000 1.090 176 I CA -0.062 61.380 61.300 0.236 0.000 1.314 176 I CB 0.009 38.147 38.000 0.230 0.000 1.423 176 I HN -0.004 nan 8.210 nan 0.000 0.503 177 K N 4.814 125.296 120.400 0.136 0.000 2.177 177 K HA 0.287 4.607 4.320 -0.000 0.000 0.238 177 K C 0.527 177.171 176.600 0.073 0.000 1.015 177 K CA -0.701 55.639 56.287 0.089 0.000 0.922 177 K CB 0.757 33.299 32.500 0.070 0.000 1.127 177 K HN 0.240 nan 8.250 nan 0.000 0.469 178 D N 0.567 120.999 120.400 0.053 0.000 2.219 178 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 178 D C 0.792 177.117 176.300 0.041 0.000 0.970 178 D CA 1.151 55.178 54.000 0.045 0.000 0.851 178 D CB 0.041 40.862 40.800 0.036 0.000 0.943 178 D HN 0.592 nan 8.370 nan 0.000 0.488 179 A N -0.245 122.598 122.820 0.039 0.000 2.412 179 A HA 0.284 4.604 4.320 -0.000 0.000 0.253 179 A C 0.288 177.898 177.584 0.043 0.000 1.334 179 A CA 0.034 52.091 52.037 0.033 0.000 0.929 179 A CB -0.452 18.558 19.000 0.016 0.000 0.983 179 A HN 0.102 nan 8.150 nan 0.000 0.508 180 M N -0.446 119.184 119.600 0.050 0.000 2.591 180 M HA 0.621 5.101 4.480 -0.000 0.000 0.306 180 M C -0.946 175.375 176.300 0.035 0.000 1.190 180 M CA -0.421 54.904 55.300 0.042 0.000 0.889 180 M CB 2.595 35.226 32.600 0.052 0.000 1.728 180 M HN 0.227 nan 8.290 nan 0.000 0.458 181 I N 1.058 121.648 120.570 0.033 0.000 2.610 181 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 181 I C -1.299 174.857 176.117 0.065 0.000 1.163 181 I CA -0.460 60.862 61.300 0.037 0.000 1.044 181 I CB 1.227 39.238 38.000 0.018 0.000 1.251 181 I HN 0.779 nan 8.210 nan 0.000 0.424 182 c N 5.703 124.335 118.600 0.052 0.000 2.362 182 c HA 0.997 5.567 4.570 -0.000 0.000 0.363 182 c C 0.409 174.532 174.090 0.054 0.000 1.220 182 c CA -0.144 56.234 56.329 0.082 0.000 2.379 182 c CB 0.776 43.336 42.510 0.082 0.000 2.351 182 c HN 0.878 nan 8.230 nan 0.000 0.582 183 A N 0.530 123.408 122.820 0.097 0.000 2.594 183 A HA 0.836 5.156 4.320 -0.000 0.000 0.296 183 A C -0.216 177.405 177.584 0.061 0.000 1.056 183 A CA 0.440 52.483 52.037 0.010 0.000 0.693 183 A CB 0.665 19.554 19.000 -0.186 0.000 1.278 183 A HN 2.545 nan 8.150 nan 0.000 0.408 184 G N 0.036 108.843 108.800 0.011 0.000 2.358 184 G HA2 0.543 4.503 3.960 -0.000 0.000 0.198 184 G HA3 0.543 4.503 3.960 -0.000 0.000 0.198 184 G C 0.795 175.675 174.900 -0.034 0.000 1.220 184 G CA 1.489 46.593 45.100 0.006 0.000 1.187 184 G HN 2.665 nan 8.290 nan 0.000 0.544 185 A N -1.806 120.975 122.820 -0.066 0.000 2.832 185 A HA 0.125 4.445 4.320 -0.000 0.000 0.280 185 A C 1.523 179.088 177.584 -0.030 0.000 1.464 185 A CA 2.670 54.646 52.037 -0.102 0.000 0.804 185 A CB -2.135 16.737 19.000 -0.213 0.000 1.020 185 A HN 2.619 nan 8.150 nan 0.000 0.563 186 S N -2.570 113.122 115.700 -0.014 0.000 2.749 186 S HA 0.511 4.981 4.470 -0.000 0.000 0.246 186 S C 1.708 176.311 174.600 0.005 0.000 1.023 186 S CA 1.062 59.263 58.200 0.001 0.000 1.012 186 S CB 0.373 63.575 63.200 0.003 0.000 0.942 186 S HN 2.460 nan 8.310 nan 0.000 0.531 187 G N 0.583 109.385 108.800 0.003 0.000 2.176 187 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.232 187 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.232 187 G C 0.056 174.961 174.900 0.008 0.000 0.986 187 G CA 0.078 45.182 45.100 0.007 0.000 0.643 187 G HN 1.607 nan 8.290 nan 0.000 0.522 188 V N -2.659 117.260 119.914 0.009 0.000 3.102 188 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 188 V C -0.183 175.922 176.094 0.018 0.000 1.135 188 V CA -0.264 62.044 62.300 0.013 0.000 1.022 188 V CB 1.911 33.743 31.823 0.014 0.000 1.056 188 V HN 1.614 nan 8.190 nan 0.000 0.436 189 S N 0.672 116.386 115.700 0.023 0.000 2.563 189 S HA 0.540 5.010 4.470 -0.000 0.000 0.279 189 S C -0.487 174.128 174.600 0.025 0.000 1.155 189 S CA -0.280 57.937 58.200 0.028 0.000 0.928 189 S CB 1.747 64.959 63.200 0.021 0.000 1.107 189 S HN 1.230 nan 8.310 nan 0.000 0.462 190 S N 2.272 117.990 115.700 0.029 0.000 2.576 190 S HA 0.536 5.006 4.470 -0.000 0.000 0.272 190 S C 0.102 174.689 174.600 -0.021 0.000 1.352 190 S CA -0.194 58.009 58.200 0.004 0.000 1.021 190 S CB 0.781 63.963 63.200 -0.030 0.000 0.887 190 S HN 0.884 nan 8.310 nan 0.000 0.542 191 c N 1.415 120.003 118.600 -0.021 0.000 3.335 191 c HA 0.604 5.174 4.570 -0.000 0.000 0.356 191 c C -0.756 173.324 174.090 -0.017 0.000 1.570 191 c CA -0.940 55.381 56.329 -0.014 0.000 1.271 191 c CB 0.740 43.249 42.510 -0.000 0.000 1.873 191 c HN 0.868 nan 8.230 nan 0.000 0.439 192 M N 1.925 121.520 119.600 -0.007 0.000 2.251 192 M HA 0.359 4.839 4.480 -0.000 0.000 0.343 192 M C 1.327 177.622 176.300 -0.008 0.000 1.245 192 M CA 2.283 57.579 55.300 -0.007 0.000 1.061 192 M CB -0.025 32.575 32.600 -0.000 0.000 1.723 192 M HN 1.136 nan 8.290 nan 0.000 0.449 193 G N 1.179 109.974 108.800 -0.009 0.000 2.241 193 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 193 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 193 G C 0.774 175.669 174.900 -0.008 0.000 0.998 193 G CA 0.213 45.309 45.100 -0.007 0.000 0.621 193 G HN 0.688 nan 8.290 nan 0.000 0.519 194 D N 0.900 121.292 120.400 -0.013 0.000 2.305 194 D HA 0.166 4.806 4.640 -0.000 0.000 0.206 194 D C 1.443 177.735 176.300 -0.013 0.000 0.974 194 D CA 0.754 54.748 54.000 -0.011 0.000 0.871 194 D CB 0.020 40.813 40.800 -0.012 0.000 0.947 194 D HN 0.360 nan 8.370 nan 0.000 0.516 195 S N -0.599 115.087 115.700 -0.024 0.000 2.599 195 S HA 0.222 4.692 4.470 -0.000 0.000 0.303 195 S C 1.544 176.142 174.600 -0.004 0.000 1.267 195 S CA 0.966 59.152 58.200 -0.025 0.000 1.055 195 S CB 0.786 63.974 63.200 -0.019 0.000 0.790 195 S HN 0.497 nan 8.310 nan 0.000 0.500 196 G N 2.253 111.055 108.800 0.005 0.000 2.268 196 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.240 196 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.240 196 G C 0.464 175.383 174.900 0.032 0.000 1.010 196 G CA 0.066 45.179 45.100 0.022 0.000 0.618 196 G HN 1.155 nan 8.290 nan 0.000 0.516 197 G N 1.199 110.016 108.800 0.029 0.000 2.634 197 G HA2 0.564 4.524 3.960 -0.000 0.000 0.255 197 G HA3 0.564 4.524 3.960 -0.000 0.000 0.255 197 G C -1.747 173.189 174.900 0.059 0.000 1.205 197 G CA -0.074 45.047 45.100 0.034 0.000 0.884 197 G HN 0.413 nan 8.290 nan 0.000 0.549 198 P HA 0.269 nan 4.420 nan 0.000 0.282 198 P C -1.010 176.305 177.300 0.026 0.000 1.249 198 P CA -0.462 62.657 63.100 0.033 0.000 0.806 198 P CB 1.847 33.545 31.700 -0.005 0.000 0.984 199 L N 4.861 126.083 121.223 -0.001 0.000 2.401 199 L HA 0.344 4.684 4.340 -0.000 0.000 0.263 199 L C -0.744 176.096 176.870 -0.050 0.000 1.004 199 L CA -0.874 53.902 54.840 -0.106 0.000 0.881 199 L CB 0.957 42.802 42.059 -0.356 0.000 1.219 199 L HN 0.182 nan 8.230 nan 0.000 0.441 200 V N 1.305 121.216 119.914 -0.005 0.000 2.612 200 V HA 0.774 4.894 4.120 -0.000 0.000 0.301 200 V C -0.124 176.116 176.094 0.244 0.000 1.046 200 V CA -0.541 61.829 62.300 0.117 0.000 0.946 200 V CB 1.196 33.101 31.823 0.137 0.000 1.003 200 V HN 0.798 nan 8.190 nan 0.000 0.459 201 C N 3.406 122.858 119.300 0.254 0.000 2.563 201 C HA 0.590 5.050 4.460 -0.000 0.000 0.314 201 C C 0.040 175.082 174.990 0.086 0.000 1.199 201 C CA -0.859 58.270 59.018 0.185 0.000 1.564 201 C CB 1.417 29.188 27.740 0.052 0.000 2.173 201 C HN 1.056 nan 8.230 nan 0.000 0.485 202 K N 2.080 122.359 120.400 -0.202 0.000 2.285 202 K HA 0.372 4.692 4.320 -0.000 0.000 0.286 202 K C -0.538 175.894 176.600 -0.281 0.000 1.072 202 K CA 0.023 55.986 56.287 -0.540 0.000 0.913 202 K CB 0.286 32.164 32.500 -1.036 0.000 1.067 202 K HN 0.577 nan 8.250 nan 0.000 0.479 203 K N 3.980 124.256 120.400 -0.206 0.000 2.502 203 K HA 0.230 4.550 4.320 -0.000 0.000 0.254 203 K C -0.927 175.599 176.600 -0.123 0.000 0.947 203 K CA -0.356 55.855 56.287 -0.127 0.000 0.834 203 K CB 0.663 33.122 32.500 -0.068 0.000 1.112 203 K HN 0.656 nan 8.250 nan 0.000 0.427 204 N N 3.495 122.126 118.700 -0.116 0.000 2.754 204 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 204 N C 0.460 175.902 175.510 -0.113 0.000 1.093 204 N CA 1.508 54.501 53.050 -0.095 0.000 0.699 204 N CB -1.173 37.277 38.487 -0.063 0.000 1.016 204 N HN 1.071 nan 8.380 nan 0.000 0.552 205 G N -2.060 106.638 108.800 -0.170 0.000 2.241 205 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.244 205 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.244 205 G C 0.107 174.864 174.900 -0.238 0.000 0.998 205 G CA 0.681 45.669 45.100 -0.186 0.000 0.621 205 G HN 1.224 nan 8.290 nan 0.000 0.519 206 A N -0.483 122.210 122.820 -0.213 0.000 2.337 206 A HA 0.670 4.990 4.320 -0.000 0.000 0.329 206 A C -0.414 177.054 177.584 -0.194 0.000 1.146 206 A CA -0.606 51.335 52.037 -0.160 0.000 0.800 206 A CB 0.680 19.659 19.000 -0.036 0.000 1.220 206 A HN 0.624 nan 8.150 nan 0.000 0.472 207 W N 1.236 122.532 121.300 -0.008 0.000 2.356 207 W HA 0.443 5.103 4.660 -0.000 0.000 0.311 207 W C 0.842 177.356 176.519 -0.009 0.000 1.328 207 W CA 0.525 57.864 57.345 -0.011 0.000 1.251 207 W CB 1.187 30.641 29.460 -0.010 0.000 1.280 207 W HN 0.622 nan 8.180 nan 0.000 0.524 208 T N 5.193 119.866 114.554 0.199 0.000 2.807 208 T HA 0.325 4.675 4.350 -0.000 0.000 0.279 208 T C -0.583 174.184 174.700 0.113 0.000 0.993 208 T CA -0.862 61.306 62.100 0.115 0.000 0.970 208 T CB 0.533 69.431 68.868 0.051 0.000 0.950 208 T HN 0.351 nan 8.240 nan 0.000 0.441 209 L N 6.865 128.139 121.223 0.086 0.000 2.565 209 L HA 0.191 4.531 4.340 -0.000 0.000 0.275 209 L C 0.762 177.662 176.870 0.049 0.000 1.137 209 L CA 0.026 54.905 54.840 0.066 0.000 0.915 209 L CB 0.602 42.697 42.059 0.060 0.000 1.232 209 L HN 0.667 nan 8.230 nan 0.000 0.473 210 V N 4.490 124.423 119.914 0.032 0.000 2.795 210 V HA 0.258 4.378 4.120 -0.000 0.000 0.243 210 V C 0.985 177.080 176.094 0.001 0.000 1.069 210 V CA 0.922 63.228 62.300 0.009 0.000 1.089 210 V CB 0.740 32.555 31.823 -0.014 0.000 0.756 210 V HN 0.859 nan 8.190 nan 0.000 0.471 211 G N -0.802 107.994 108.800 -0.007 0.000 2.695 211 G HA2 0.696 4.656 3.960 -0.000 0.000 0.290 211 G HA3 0.696 4.656 3.960 -0.000 0.000 0.290 211 G C -1.784 173.181 174.900 0.108 0.000 1.410 211 G CA -0.547 44.577 45.100 0.039 0.000 0.844 211 G HN 0.023 nan 8.290 nan 0.000 0.478 212 I N 0.815 121.490 120.570 0.175 0.000 2.447 212 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 212 I C 0.102 176.319 176.117 0.167 0.000 1.023 212 I CA -0.979 60.413 61.300 0.154 0.000 1.083 212 I CB 2.297 40.350 38.000 0.089 0.000 1.245 212 I HN 0.191 nan 8.210 nan 0.000 0.434 213 V N 6.038 126.042 119.914 0.150 0.000 2.506 213 V HA -0.061 4.059 4.120 -0.000 0.000 0.296 213 V C 0.783 176.780 176.094 -0.162 0.000 1.004 213 V CA 0.815 63.036 62.300 -0.132 0.000 1.150 213 V CB 0.120 31.895 31.823 -0.080 0.000 0.911 213 V HN 0.970 nan 8.190 nan 0.000 0.476 214 S N 4.000 119.526 115.700 -0.289 0.000 2.998 214 S HA 0.379 4.849 4.470 -0.000 0.000 0.208 214 S C 0.175 174.759 174.600 -0.026 0.000 0.876 214 S CA 0.014 58.154 58.200 -0.100 0.000 0.836 214 S CB 0.662 63.862 63.200 0.001 0.000 0.817 214 S HN 0.902 nan 8.310 nan 0.000 0.631 215 W N 0.299 121.406 121.300 -0.322 0.000 2.961 215 W HA 0.694 5.354 4.660 0.000 0.000 0.368 215 W C -0.225 176.058 176.519 -0.393 0.000 1.213 215 W CA -0.573 56.584 57.345 -0.313 0.000 1.173 215 W CB 0.360 29.646 29.460 -0.290 0.000 1.487 215 W HN 0.582 nan 8.180 nan 0.000 0.585 216 G N 0.249 109.002 108.800 -0.079 0.000 2.356 216 G HA2 0.318 4.278 3.960 -0.000 0.000 0.281 216 G HA3 0.318 4.278 3.960 -0.000 0.000 0.281 216 G C -1.116 173.847 174.900 0.105 0.000 1.246 216 G CA -0.204 44.741 45.100 -0.258 0.000 0.889 216 G HN 0.822 nan 8.290 nan 0.000 0.486 217 S N -0.225 115.670 115.700 0.325 0.000 2.558 217 S HA 0.273 4.743 4.470 -0.000 0.000 0.293 217 S C 1.946 176.662 174.600 0.193 0.000 1.292 217 S CA 0.940 59.366 58.200 0.377 0.000 1.063 217 S CB 0.679 64.049 63.200 0.282 0.000 0.831 217 S HN 1.839 nan 8.310 nan 0.000 0.499 218 S N 3.120 118.926 115.700 0.177 0.000 2.474 218 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 218 S C 1.134 175.779 174.600 0.074 0.000 0.997 218 S CA 1.065 59.327 58.200 0.103 0.000 0.949 218 S CB -0.317 62.937 63.200 0.090 0.000 0.766 218 S HN 0.748 nan 8.310 nan 0.000 0.517 219 T N 0.654 115.256 114.554 0.080 0.000 3.132 219 T HA 0.253 4.603 4.350 -0.000 0.000 0.274 219 T C 0.229 174.959 174.700 0.050 0.000 1.011 219 T CA 0.053 62.186 62.100 0.055 0.000 0.899 219 T CB -0.572 68.326 68.868 0.050 0.000 1.089 219 T HN 0.531 nan 8.240 nan 0.000 0.543 220 c N 2.703 121.340 118.600 0.061 0.000 4.235 220 c HA -0.148 4.422 4.570 -0.000 0.000 0.301 220 c C 1.125 175.241 174.090 0.044 0.000 1.409 220 c CA -0.125 56.233 56.329 0.048 0.000 2.024 220 c CB -3.134 39.392 42.510 0.027 0.000 1.286 220 c HN 0.710 nan 8.230 nan 0.000 0.746 221 S N 0.950 116.684 115.700 0.056 0.000 2.515 221 S HA 0.282 4.752 4.470 -0.000 0.000 0.285 221 S C 1.534 176.147 174.600 0.021 0.000 1.265 221 S CA 0.651 58.873 58.200 0.037 0.000 1.079 221 S CB 0.732 63.955 63.200 0.038 0.000 0.877 221 S HN 1.022 nan 8.310 nan 0.000 0.493 222 T N 1.926 116.487 114.554 0.013 0.000 3.098 222 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 222 T C 1.580 176.274 174.700 -0.009 0.000 1.145 222 T CA 1.106 63.209 62.100 0.005 0.000 1.092 222 T CB -0.187 68.686 68.868 0.008 0.000 0.908 222 T HN 0.517 nan 8.240 nan 0.000 0.526 223 S N 1.324 117.017 115.700 -0.012 0.000 2.524 223 S HA 0.159 4.629 4.470 -0.000 0.000 0.216 223 S C 0.821 175.369 174.600 -0.088 0.000 0.987 223 S CA 0.135 58.323 58.200 -0.020 0.000 0.909 223 S CB -0.307 62.897 63.200 0.007 0.000 0.781 223 S HN 0.840 nan 8.310 nan 0.000 0.521 224 T N 1.447 115.924 114.554 -0.128 0.000 2.885 224 T HA 0.634 4.984 4.350 -0.000 0.000 0.285 224 T C -3.221 171.352 174.700 -0.211 0.000 1.019 224 T CA -2.245 59.666 62.100 -0.315 0.000 1.010 224 T CB 1.778 70.516 68.868 -0.215 0.000 1.022 224 T HN -0.024 nan 8.240 nan 0.000 0.466 225 P HA 0.317 nan 4.420 nan 0.000 0.275 225 P C 0.416 177.792 177.300 0.127 0.000 1.227 225 P CA -0.005 63.056 63.100 -0.065 0.000 0.781 225 P CB 0.723 32.349 31.700 -0.123 0.000 0.906 226 G N 1.530 110.351 108.800 0.034 0.000 2.562 226 G HA2 0.471 4.431 3.960 -0.000 0.000 0.275 226 G HA3 0.471 4.431 3.960 -0.000 0.000 0.275 226 G C -0.855 173.826 174.900 -0.365 0.000 1.196 226 G CA -0.482 44.508 45.100 -0.183 0.000 0.908 226 G HN 0.376 nan 8.290 nan 0.000 0.524 227 V N 0.769 120.155 119.914 -0.881 0.000 2.487 227 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 227 V C -1.235 174.339 176.094 -0.866 0.000 1.028 227 V CA -0.710 61.029 62.300 -0.934 0.000 0.860 227 V CB 0.927 31.652 31.823 -1.830 0.000 0.991 227 V HN 0.608 nan 8.190 nan 0.000 0.427 228 Y N 1.753 121.854 120.300 -0.330 0.000 2.509 228 Y HA 0.765 5.315 4.550 -0.000 0.000 0.341 228 Y C 0.567 176.399 175.900 -0.115 0.000 1.038 228 Y CA -1.066 56.925 58.100 -0.180 0.000 1.089 228 Y CB 1.655 40.046 38.460 -0.114 0.000 1.241 228 Y HN 0.724 nan 8.280 nan 0.000 0.468 229 A N 2.495 125.366 122.820 0.085 0.000 2.450 229 A HA 0.333 4.653 4.320 -0.000 0.000 0.255 229 A C 0.252 177.881 177.584 0.075 0.000 1.096 229 A CA -0.540 51.535 52.037 0.063 0.000 0.778 229 A CB -0.018 19.011 19.000 0.049 0.000 1.031 229 A HN 0.819 nan 8.150 nan 0.000 0.494 230 R N 3.326 123.860 120.500 0.055 0.000 2.248 230 R HA 0.295 4.635 4.340 -0.000 0.000 0.337 230 R C 0.397 176.727 176.300 0.051 0.000 1.085 230 R CA -0.369 55.760 56.100 0.048 0.000 0.934 230 R CB 0.251 30.574 30.300 0.039 0.000 1.034 230 R HN 0.539 nan 8.270 nan 0.000 0.465 231 V N 3.275 123.222 119.914 0.055 0.000 2.469 231 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 231 V C 2.282 178.415 176.094 0.065 0.000 1.064 231 V CA 2.337 64.677 62.300 0.067 0.000 1.066 231 V CB -0.729 31.134 31.823 0.066 0.000 0.667 231 V HN 0.945 nan 8.190 nan 0.000 0.461 232 T N -0.583 114.001 114.554 0.049 0.000 2.788 232 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 232 T C 1.809 176.541 174.700 0.053 0.000 1.044 232 T CA 1.413 63.541 62.100 0.046 0.000 1.139 232 T CB -0.476 68.412 68.868 0.034 0.000 0.867 232 T HN 0.512 nan 8.240 nan 0.000 0.454 233 A N 0.431 123.282 122.820 0.051 0.000 2.206 233 A HA 0.463 4.783 4.320 -0.000 0.000 0.211 233 A C 2.053 179.677 177.584 0.067 0.000 1.158 233 A CA 0.447 52.514 52.037 0.050 0.000 0.761 233 A CB -0.524 18.498 19.000 0.037 0.000 0.801 233 A HN 0.582 nan 8.150 nan 0.000 0.473 234 L N -2.418 118.860 121.223 0.092 0.000 2.840 234 L HA 0.131 4.471 4.340 -0.000 0.000 0.249 234 L C 2.027 179.031 176.870 0.223 0.000 1.119 234 L CA 0.102 55.031 54.840 0.149 0.000 0.930 234 L CB 0.176 42.310 42.059 0.126 0.000 1.295 234 L HN 0.149 nan 8.230 nan 0.000 0.534 235 V N 1.197 121.199 119.914 0.147 0.000 2.392 235 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 235 V C 2.193 178.352 176.094 0.109 0.000 1.059 235 V CA 2.158 64.531 62.300 0.120 0.000 1.051 235 V CB -0.244 31.624 31.823 0.075 0.000 0.658 235 V HN 0.525 nan 8.190 nan 0.000 0.455 236 N N -0.850 117.920 118.700 0.117 0.000 2.166 236 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 236 N C 1.359 176.942 175.510 0.122 0.000 1.019 236 N CA 1.952 55.059 53.050 0.095 0.000 0.856 236 N CB -0.581 37.960 38.487 0.089 0.000 0.993 236 N HN 0.832 nan 8.380 nan 0.000 0.426 237 W N 1.723 123.030 121.300 0.011 0.000 2.388 237 W HA -0.077 4.583 4.660 -0.000 0.000 0.294 237 W C 1.771 178.296 176.519 0.010 0.000 1.212 237 W CA 0.773 58.124 57.345 0.011 0.000 1.271 237 W CB -0.303 29.164 29.460 0.012 0.000 1.126 237 W HN -0.227 nan 8.180 nan 0.000 0.535 238 V N 1.470 121.342 119.914 -0.069 0.000 2.295 238 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 238 V C 2.608 178.533 176.094 -0.283 0.000 1.049 238 V CA 2.217 64.331 62.300 -0.309 0.000 1.024 238 V CB -1.056 30.751 31.823 -0.027 0.000 0.648 238 V HN 0.231 nan 8.190 nan 0.000 0.447 239 Q N -0.453 119.264 119.800 -0.138 0.000 2.084 239 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 239 Q C 2.351 178.265 176.000 -0.143 0.000 0.978 239 Q CA 1.383 57.122 55.803 -0.107 0.000 0.844 239 Q CB -0.436 28.275 28.738 -0.046 0.000 0.898 239 Q HN 0.616 nan 8.270 nan 0.000 0.426 240 Q N -0.028 119.674 119.800 -0.164 0.000 2.050 240 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 240 Q C 2.124 177.982 176.000 -0.236 0.000 0.980 240 Q CA 1.573 57.281 55.803 -0.158 0.000 0.840 240 Q CB -0.571 28.100 28.738 -0.113 0.000 0.898 240 Q HN 0.407 nan 8.270 nan 0.000 0.424 241 T N 1.549 115.844 114.554 -0.433 0.000 2.746 241 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 241 T C 1.932 176.469 174.700 -0.272 0.000 1.039 241 T CA 0.784 62.618 62.100 -0.445 0.000 1.142 241 T CB -0.137 68.233 68.868 -0.830 0.000 0.866 241 T HN 0.029 nan 8.240 nan 0.000 0.444 242 L N 1.054 122.132 121.223 -0.242 0.000 2.093 242 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 242 L C 2.722 179.528 176.870 -0.107 0.000 1.085 242 L CA 1.254 56.004 54.840 -0.149 0.000 0.755 242 L CB -0.965 41.021 42.059 -0.121 0.000 0.904 242 L HN 0.224 nan 8.230 nan 0.000 0.435 243 A N -1.042 121.715 122.820 -0.105 0.000 2.121 243 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 243 A C 2.095 179.642 177.584 -0.063 0.000 1.154 243 A CA 1.416 53.410 52.037 -0.072 0.000 0.679 243 A CB -0.560 18.401 19.000 -0.064 0.000 0.795 243 A HN 0.341 nan 8.150 nan 0.000 0.458 244 A N -1.151 121.624 122.820 -0.076 0.000 2.470 244 A HA 0.366 4.686 4.320 -0.000 0.000 0.251 244 A C 0.447 178.000 177.584 -0.051 0.000 1.245 244 A CA -0.360 51.643 52.037 -0.057 0.000 0.932 244 A CB 0.140 19.106 19.000 -0.057 0.000 1.037 244 A HN 0.457 nan 8.150 nan 0.000 0.522 245 N N 0.000 118.665 118.700 -0.059 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 245 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667