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 2vgc_1_C 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 0.000 174.700 174.700 -0.000 0.000 1.109 151 T CA 0.000 62.100 62.100 0.001 0.000 1.349 151 T CB 0.000 68.868 68.868 0.000 0.000 0.612 152 P HA 0.500 nan 4.420 nan 0.000 0.277 152 P C -0.174 177.124 177.300 -0.003 0.000 1.240 152 P CA -0.293 62.806 63.100 -0.002 0.000 0.798 152 P CB 0.890 32.589 31.700 -0.003 0.000 0.979 153 D N 0.410 120.808 120.400 -0.003 0.000 2.149 153 D HA -0.019 4.621 4.640 -0.000 0.000 0.201 153 D C 0.581 176.878 176.300 -0.006 0.000 0.972 153 D CA 1.128 55.125 54.000 -0.004 0.000 0.835 153 D CB 0.251 41.049 40.800 -0.004 0.000 0.966 153 D HN 0.414 nan 8.370 nan 0.000 0.476 154 R N 0.119 120.615 120.500 -0.007 0.000 2.540 154 R HA 0.408 4.748 4.340 -0.000 0.000 0.287 154 R C -0.410 175.883 176.300 -0.012 0.000 0.980 154 R CA -1.019 55.075 56.100 -0.010 0.000 0.966 154 R CB 1.332 31.626 30.300 -0.010 0.000 1.106 154 R HN -0.072 nan 8.270 nan 0.000 0.480 155 L N 2.471 123.684 121.223 -0.017 0.000 2.559 155 L HA -0.023 4.317 4.340 -0.000 0.000 0.274 155 L C -0.497 176.358 176.870 -0.024 0.000 1.205 155 L CA 0.985 55.811 54.840 -0.022 0.000 0.907 155 L CB 0.291 42.332 42.059 -0.030 0.000 1.153 155 L HN 0.450 nan 8.230 nan 0.000 0.490 156 Q N 4.823 124.609 119.800 -0.023 0.000 2.248 156 Q HA 0.477 4.817 4.340 -0.000 0.000 0.263 156 Q C -0.953 175.027 176.000 -0.032 0.000 1.007 156 Q CA -0.547 55.242 55.803 -0.022 0.000 0.877 156 Q CB 2.004 30.735 28.738 -0.013 0.000 1.315 156 Q HN 0.774 nan 8.270 nan 0.000 0.454 157 Q N -0.911 118.868 119.800 -0.035 0.000 2.495 157 Q HA 0.911 5.251 4.340 -0.000 0.000 0.287 157 Q C -1.695 174.287 176.000 -0.031 0.000 1.078 157 Q CA -1.240 54.534 55.803 -0.049 0.000 0.793 157 Q CB 2.330 31.023 28.738 -0.074 0.000 1.459 157 Q HN 0.556 nan 8.270 nan 0.000 0.422 158 A N 0.861 123.662 122.820 -0.032 0.000 2.582 158 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 158 A C -1.229 176.345 177.584 -0.016 0.000 1.059 158 A CA -0.667 51.361 52.037 -0.015 0.000 0.705 158 A CB 1.993 20.992 19.000 -0.001 0.000 1.279 158 A HN 0.577 nan 8.150 nan 0.000 0.404 159 S N 0.809 116.508 115.700 -0.002 0.000 2.586 159 S HA 0.832 5.302 4.470 -0.000 0.000 0.274 159 S C -0.258 174.343 174.600 0.002 0.000 1.281 159 S CA -0.280 57.925 58.200 0.009 0.000 1.035 159 S CB 0.657 63.872 63.200 0.025 0.000 0.962 159 S HN 1.388 nan 8.310 nan 0.000 0.512 160 L N 0.056 121.275 121.223 -0.006 0.000 2.653 160 L HA 0.724 5.064 4.340 -0.000 0.000 0.257 160 L C -3.079 173.776 176.870 -0.025 0.000 0.969 160 L CA -1.847 52.984 54.840 -0.015 0.000 0.869 160 L CB 1.635 43.681 42.059 -0.021 0.000 1.439 160 L HN 0.378 nan 8.230 nan 0.000 0.414 161 P HA 0.461 nan 4.420 nan 0.000 0.286 161 P C -0.963 176.316 177.300 -0.036 0.000 1.261 161 P CA -0.484 62.604 63.100 -0.020 0.000 0.821 161 P CB 1.894 33.590 31.700 -0.006 0.000 1.013 162 L N 2.018 123.220 121.223 -0.035 0.000 2.395 162 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 162 L C 0.618 177.482 176.870 -0.009 0.000 1.133 162 L CA -0.737 54.080 54.840 -0.039 0.000 0.812 162 L CB 0.305 42.341 42.059 -0.039 0.000 1.125 162 L HN 0.234 nan 8.230 nan 0.000 0.452 163 L N 0.576 121.801 121.223 0.004 0.000 2.286 163 L HA 0.533 4.873 4.340 -0.000 0.000 0.265 163 L C 0.195 177.088 176.870 0.038 0.000 1.012 163 L CA -0.786 54.072 54.840 0.029 0.000 0.818 163 L CB 1.959 44.045 42.059 0.044 0.000 1.337 163 L HN 0.647 nan 8.230 nan 0.000 0.438 164 S N -1.373 114.357 115.700 0.050 0.000 2.601 164 S HA 0.195 4.665 4.470 -0.000 0.000 0.271 164 S C 0.498 175.140 174.600 0.070 0.000 1.305 164 S CA -0.655 57.575 58.200 0.050 0.000 1.022 164 S CB 1.166 64.393 63.200 0.045 0.000 0.940 164 S HN 0.681 nan 8.310 nan 0.000 0.525 165 N N 0.549 119.289 118.700 0.068 0.000 2.166 165 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 165 N C 1.931 177.501 175.510 0.101 0.000 1.019 165 N CA 1.514 54.616 53.050 0.087 0.000 0.856 165 N CB -0.289 38.243 38.487 0.075 0.000 0.993 165 N HN 0.838 nan 8.380 nan 0.000 0.426 166 T N 0.831 115.432 114.554 0.079 0.000 2.708 166 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 166 T C 1.673 176.423 174.700 0.083 0.000 1.037 166 T CA 1.672 63.816 62.100 0.073 0.000 1.146 166 T CB -0.282 68.616 68.868 0.050 0.000 0.865 166 T HN 0.158 nan 8.240 nan 0.000 0.435 167 N N -0.190 118.564 118.700 0.089 0.000 2.244 167 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 167 N C 2.182 177.808 175.510 0.193 0.000 1.016 167 N CA 1.417 54.532 53.050 0.108 0.000 0.866 167 N CB -1.121 37.427 38.487 0.102 0.000 0.980 167 N HN 0.547 nan 8.380 nan 0.000 0.430 168 c N 0.580 119.303 118.600 0.204 0.000 2.435 168 c HA 0.150 4.720 4.570 -0.000 0.000 0.279 168 c C 2.152 176.440 174.090 0.330 0.000 1.321 168 c CA 0.520 57.022 56.329 0.289 0.000 1.752 168 c CB -0.990 41.657 42.510 0.228 0.000 1.959 168 c HN 0.397 nan 8.230 nan 0.000 0.500 169 K N 0.325 120.864 120.400 0.232 0.000 2.442 169 K HA -0.080 4.240 4.320 -0.000 0.000 0.198 169 K C 1.976 178.659 176.600 0.138 0.000 1.042 169 K CA 0.909 57.322 56.287 0.210 0.000 0.958 169 K CB -0.031 32.558 32.500 0.148 0.000 0.766 169 K HN 0.577 nan 8.250 nan 0.000 0.474 170 K N -0.450 120.000 120.400 0.082 0.000 2.211 170 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 170 K C 1.425 177.915 176.600 -0.184 0.000 1.050 170 K CA 1.256 57.496 56.287 -0.078 0.000 0.945 170 K CB 0.050 32.444 32.500 -0.177 0.000 0.732 170 K HN 0.184 nan 8.250 nan 0.000 0.451 171 Y N -1.702 118.501 120.300 -0.163 0.000 2.301 171 Y HA -0.037 4.514 4.550 0.000 0.000 0.295 171 Y C 1.453 177.102 175.900 -0.418 0.000 1.126 171 Y CA 0.582 58.429 58.100 -0.422 0.000 1.154 171 Y CB -0.010 37.987 38.460 -0.772 0.000 1.075 171 Y HN 0.074 nan 8.280 nan 0.000 0.534 172 W N -0.136 121.317 121.300 0.256 0.000 3.220 172 W HA 0.426 5.086 4.660 0.000 0.000 0.328 172 W C 1.489 178.114 176.519 0.176 0.000 1.205 172 W CA 0.408 57.888 57.345 0.225 0.000 1.773 172 W CB -0.008 29.607 29.460 0.259 0.000 1.086 172 W HN 0.204 nan 8.180 nan 0.000 0.622 173 G N 1.613 110.596 108.800 0.305 0.000 2.596 173 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.295 173 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.295 173 G C 0.987 176.014 174.900 0.211 0.000 1.240 173 G CA 1.547 46.769 45.100 0.203 0.000 0.985 173 G HN 0.305 nan 8.290 nan 0.000 0.555 174 T N -1.091 113.557 114.554 0.158 0.000 3.163 174 T HA 0.183 4.533 4.350 -0.000 0.000 0.260 174 T C 1.795 176.577 174.700 0.136 0.000 1.156 174 T CA 1.679 63.855 62.100 0.127 0.000 1.072 174 T CB -0.049 68.867 68.868 0.080 0.000 0.937 174 T HN 0.673 nan 8.240 nan 0.000 0.528 175 K N 0.463 120.982 120.400 0.198 0.000 2.288 175 K HA 0.118 4.438 4.320 -0.000 0.000 0.201 175 K C 0.234 176.992 176.600 0.263 0.000 1.048 175 K CA 0.280 56.673 56.287 0.178 0.000 0.956 175 K CB -0.013 32.618 32.500 0.218 0.000 0.746 175 K HN 0.358 nan 8.250 nan 0.000 0.461 176 I N 3.197 123.934 120.570 0.280 0.000 2.389 176 I HA 0.001 4.171 4.170 -0.000 0.000 0.295 176 I C 0.308 176.516 176.117 0.152 0.000 1.117 176 I CA 0.159 61.596 61.300 0.229 0.000 1.317 176 I CB -0.331 37.803 38.000 0.223 0.000 1.431 176 I HN -0.051 nan 8.210 nan 0.000 0.521 177 K N 4.305 124.786 120.400 0.134 0.000 2.109 177 K HA 0.200 4.520 4.320 -0.000 0.000 0.243 177 K C 0.724 177.368 176.600 0.073 0.000 1.006 177 K CA -0.638 55.701 56.287 0.086 0.000 0.917 177 K CB 0.865 33.404 32.500 0.065 0.000 1.081 177 K HN 0.244 nan 8.250 nan 0.000 0.468 178 D N 0.746 121.178 120.400 0.054 0.000 2.218 178 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 178 D C 0.773 177.099 176.300 0.044 0.000 0.976 178 D CA 1.102 55.130 54.000 0.046 0.000 0.853 178 D CB 0.124 40.946 40.800 0.036 0.000 0.939 178 D HN 0.576 nan 8.370 nan 0.000 0.481 179 A N -0.461 122.384 122.820 0.041 0.000 2.476 179 A HA 0.284 4.604 4.320 -0.000 0.000 0.263 179 A C 0.314 177.929 177.584 0.051 0.000 1.342 179 A CA -0.013 52.047 52.037 0.038 0.000 0.926 179 A CB -0.397 18.614 19.000 0.019 0.000 1.019 179 A HN 0.107 nan 8.150 nan 0.000 0.515 180 M N -0.444 119.192 119.600 0.059 0.000 2.602 180 M HA 0.617 5.097 4.480 -0.000 0.000 0.312 180 M C -0.923 175.406 176.300 0.048 0.000 1.181 180 M CA -0.417 54.918 55.300 0.058 0.000 0.910 180 M CB 2.513 35.157 32.600 0.073 0.000 1.723 180 M HN 0.236 nan 8.290 nan 0.000 0.459 181 I N 0.795 121.395 120.570 0.049 0.000 2.619 181 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 181 I C -1.457 174.704 176.117 0.074 0.000 1.100 181 I CA -0.430 60.900 61.300 0.051 0.000 1.043 181 I CB 1.504 39.527 38.000 0.037 0.000 1.239 181 I HN 0.770 nan 8.210 nan 0.000 0.420 182 c N 5.884 124.516 118.600 0.054 0.000 2.397 182 c HA 1.003 5.573 4.570 -0.000 0.000 0.343 182 c C 0.200 174.315 174.090 0.041 0.000 1.188 182 c CA -0.243 56.130 56.329 0.073 0.000 1.992 182 c CB 0.747 43.294 42.510 0.061 0.000 2.358 182 c HN 0.856 nan 8.230 nan 0.000 0.518 183 A N 1.372 124.236 122.820 0.074 0.000 2.604 183 A HA 0.929 5.249 4.320 -0.000 0.000 0.295 183 A C -0.147 177.460 177.584 0.039 0.000 1.067 183 A CA 0.434 52.459 52.037 -0.019 0.000 0.683 183 A CB 0.917 19.780 19.000 -0.227 0.000 1.281 183 A HN 2.502 nan 8.150 nan 0.000 0.407 184 G N -0.019 108.776 108.800 -0.008 0.000 2.408 184 G HA2 0.517 4.477 3.960 -0.000 0.000 0.204 184 G HA3 0.517 4.477 3.960 -0.000 0.000 0.204 184 G C 0.804 175.678 174.900 -0.042 0.000 1.186 184 G CA 1.492 46.591 45.100 -0.002 0.000 1.139 184 G HN 2.670 nan 8.290 nan 0.000 0.563 185 A N -1.926 120.855 122.820 -0.065 0.000 2.860 185 A HA 0.119 4.439 4.320 -0.000 0.000 0.267 185 A C 1.623 179.191 177.584 -0.027 0.000 1.421 185 A CA 2.674 54.654 52.037 -0.096 0.000 0.831 185 A CB -2.138 16.729 19.000 -0.223 0.000 1.041 185 A HN 2.635 nan 8.150 nan 0.000 0.623 186 S N -2.512 113.181 115.700 -0.012 0.000 2.650 186 S HA 0.510 4.980 4.470 -0.000 0.000 0.240 186 S C 1.711 176.315 174.600 0.006 0.000 1.007 186 S CA 1.068 59.270 58.200 0.002 0.000 0.984 186 S CB 0.478 63.678 63.200 0.001 0.000 0.910 186 S HN 2.463 nan 8.310 nan 0.000 0.509 187 G N 0.501 109.305 108.800 0.006 0.000 2.184 187 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.206 187 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.206 187 G C 0.013 174.919 174.900 0.010 0.000 0.995 187 G CA 0.019 45.124 45.100 0.009 0.000 0.651 187 G HN 1.593 nan 8.290 nan 0.000 0.511 188 V N -2.771 117.150 119.914 0.011 0.000 3.102 188 V HA 0.987 5.107 4.120 -0.000 0.000 0.312 188 V C -0.272 175.836 176.094 0.023 0.000 1.135 188 V CA -0.205 62.105 62.300 0.016 0.000 1.022 188 V CB 1.864 33.696 31.823 0.015 0.000 1.056 188 V HN 1.474 nan 8.190 nan 0.000 0.436 189 S N 0.542 116.260 115.700 0.029 0.000 2.542 189 S HA 0.608 5.078 4.470 -0.000 0.000 0.276 189 S C -0.452 174.170 174.600 0.037 0.000 1.148 189 S CA -0.260 57.962 58.200 0.037 0.000 0.886 189 S CB 1.945 65.162 63.200 0.029 0.000 1.109 189 S HN 1.232 nan 8.310 nan 0.000 0.458 190 S N 1.745 117.473 115.700 0.045 0.000 2.608 190 S HA 0.646 5.116 4.470 -0.000 0.000 0.261 190 S C -0.039 174.557 174.600 -0.006 0.000 1.314 190 S CA -0.262 57.952 58.200 0.023 0.000 0.992 190 S CB 0.940 64.138 63.200 -0.003 0.000 0.935 190 S HN 0.874 nan 8.310 nan 0.000 0.564 191 c N 0.739 119.333 118.600 -0.010 0.000 3.293 191 c HA 0.536 5.106 4.570 -0.000 0.000 0.362 191 c C -1.144 172.941 174.090 -0.009 0.000 1.539 191 c CA -0.835 55.491 56.329 -0.005 0.000 1.201 191 c CB 0.639 43.153 42.510 0.006 0.000 1.770 191 c HN 0.836 nan 8.230 nan 0.000 0.440 192 M N 2.071 121.671 119.600 -0.001 0.000 2.260 192 M HA 0.383 4.863 4.480 -0.000 0.000 0.348 192 M C 1.288 177.586 176.300 -0.002 0.000 1.342 192 M CA 2.150 57.449 55.300 -0.002 0.000 1.040 192 M CB -0.139 32.463 32.600 0.003 0.000 1.810 192 M HN 1.167 nan 8.290 nan 0.000 0.453 193 G N 1.578 110.375 108.800 -0.004 0.000 2.254 193 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 193 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 193 G C 0.776 175.675 174.900 -0.002 0.000 1.003 193 G CA 0.138 45.236 45.100 -0.002 0.000 0.622 193 G HN 0.654 nan 8.290 nan 0.000 0.507 194 D N 1.078 121.476 120.400 -0.004 0.000 2.333 194 D HA 0.175 4.815 4.640 -0.000 0.000 0.208 194 D C 1.340 177.638 176.300 -0.003 0.000 0.984 194 D CA 0.729 54.729 54.000 -0.000 0.000 0.873 194 D CB 0.090 40.891 40.800 0.002 0.000 0.935 194 D HN 0.366 nan 8.370 nan 0.000 0.521 195 S N -0.435 115.257 115.700 -0.014 0.000 2.573 195 S HA 0.245 4.715 4.470 -0.000 0.000 0.297 195 S C 1.571 176.172 174.600 0.002 0.000 1.280 195 S CA 0.862 59.052 58.200 -0.017 0.000 1.061 195 S CB 0.885 64.076 63.200 -0.015 0.000 0.812 195 S HN 0.486 nan 8.310 nan 0.000 0.500 196 G N 2.205 111.011 108.800 0.010 0.000 2.284 196 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.247 196 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.247 196 G C 0.477 175.400 174.900 0.039 0.000 1.012 196 G CA 0.045 45.161 45.100 0.027 0.000 0.618 196 G HN 1.153 nan 8.290 nan 0.000 0.521 197 G N 1.114 109.936 108.800 0.037 0.000 2.667 197 G HA2 0.549 4.509 3.960 -0.000 0.000 0.250 197 G HA3 0.549 4.509 3.960 -0.000 0.000 0.250 197 G C -1.667 173.274 174.900 0.068 0.000 1.212 197 G CA 0.013 45.138 45.100 0.042 0.000 0.874 197 G HN 0.435 nan 8.290 nan 0.000 0.561 198 P HA 0.335 nan 4.420 nan 0.000 0.284 198 P C -1.130 176.191 177.300 0.035 0.000 1.258 198 P CA -0.597 62.529 63.100 0.045 0.000 0.824 198 P CB 1.985 33.690 31.700 0.008 0.000 1.038 199 L N 3.822 125.049 121.223 0.006 0.000 2.377 199 L HA 0.390 4.730 4.340 -0.000 0.000 0.270 199 L C -0.783 176.064 176.870 -0.039 0.000 0.991 199 L CA -0.843 53.932 54.840 -0.108 0.000 0.851 199 L CB 1.010 42.856 42.059 -0.356 0.000 1.218 199 L HN 0.205 nan 8.230 nan 0.000 0.420 200 V N 1.655 121.573 119.914 0.005 0.000 2.581 200 V HA 0.788 4.908 4.120 -0.000 0.000 0.303 200 V C -0.303 175.967 176.094 0.294 0.000 1.041 200 V CA -0.561 61.824 62.300 0.142 0.000 0.907 200 V CB 1.258 33.183 31.823 0.170 0.000 0.994 200 V HN 0.815 nan 8.190 nan 0.000 0.442 201 C N 3.638 123.105 119.300 0.277 0.000 2.507 201 C HA 0.598 5.058 4.460 -0.000 0.000 0.319 201 C C 0.048 175.042 174.990 0.008 0.000 1.208 201 C CA -0.854 58.271 59.018 0.178 0.000 1.619 201 C CB 1.314 29.081 27.740 0.044 0.000 2.230 201 C HN 1.060 nan 8.230 nan 0.000 0.492 202 K N 2.087 122.274 120.400 -0.355 0.000 2.316 202 K HA 0.334 4.654 4.320 -0.000 0.000 0.289 202 K C -0.498 175.904 176.600 -0.329 0.000 1.070 202 K CA 0.030 55.910 56.287 -0.679 0.000 0.928 202 K CB 0.255 32.083 32.500 -1.120 0.000 1.039 202 K HN 0.503 nan 8.250 nan 0.000 0.480 203 K N 3.888 124.146 120.400 -0.236 0.000 2.450 203 K HA 0.233 4.553 4.320 -0.000 0.000 0.257 203 K C -0.798 175.722 176.600 -0.133 0.000 0.953 203 K CA -0.313 55.889 56.287 -0.141 0.000 0.844 203 K CB 0.631 33.083 32.500 -0.079 0.000 1.103 203 K HN 0.659 nan 8.250 nan 0.000 0.429 204 N N 3.301 121.929 118.700 -0.120 0.000 2.725 204 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 204 N C 0.438 175.879 175.510 -0.115 0.000 1.103 204 N CA 1.606 54.597 53.050 -0.097 0.000 0.707 204 N CB -1.130 37.318 38.487 -0.066 0.000 1.043 204 N HN 1.037 nan 8.380 nan 0.000 0.553 205 G N -2.427 106.269 108.800 -0.174 0.000 2.194 205 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.236 205 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.236 205 G C 0.061 174.827 174.900 -0.224 0.000 0.987 205 G CA 0.638 45.626 45.100 -0.187 0.000 0.635 205 G HN 1.200 nan 8.290 nan 0.000 0.520 206 A N -0.648 122.041 122.820 -0.219 0.000 2.374 206 A HA 0.691 5.011 4.320 -0.000 0.000 0.317 206 A C -0.501 176.955 177.584 -0.213 0.000 1.094 206 A CA -0.698 51.245 52.037 -0.158 0.000 0.765 206 A CB 0.825 19.801 19.000 -0.041 0.000 1.268 206 A HN 0.625 nan 8.150 nan 0.000 0.438 207 W N 1.386 122.681 121.300 -0.008 0.000 2.304 207 W HA 0.452 5.112 4.660 -0.000 0.000 0.313 207 W C 0.932 177.446 176.519 -0.008 0.000 1.323 207 W CA 0.691 58.030 57.345 -0.010 0.000 1.223 207 W CB 1.334 30.789 29.460 -0.009 0.000 1.237 207 W HN 0.733 nan 8.180 nan 0.000 0.535 208 T N 3.072 117.748 114.554 0.204 0.000 2.863 208 T HA 0.434 4.784 4.350 -0.000 0.000 0.285 208 T C -1.054 173.718 174.700 0.121 0.000 1.009 208 T CA -1.095 61.079 62.100 0.123 0.000 0.989 208 T CB 1.092 69.993 68.868 0.055 0.000 1.004 208 T HN 0.253 nan 8.240 nan 0.000 0.455 209 L N 5.558 126.836 121.223 0.091 0.000 2.485 209 L HA 0.325 4.665 4.340 -0.000 0.000 0.279 209 L C 0.801 177.704 176.870 0.056 0.000 1.124 209 L CA 0.456 55.340 54.840 0.072 0.000 0.888 209 L CB 0.103 42.202 42.059 0.066 0.000 1.217 209 L HN 0.743 nan 8.230 nan 0.000 0.464 210 V N 4.235 124.173 119.914 0.040 0.000 2.949 210 V HA 0.417 4.537 4.120 -0.000 0.000 0.245 210 V C 1.076 177.181 176.094 0.018 0.000 1.086 210 V CA 0.898 63.209 62.300 0.020 0.000 1.097 210 V CB 0.036 31.856 31.823 -0.005 0.000 0.762 210 V HN 0.853 nan 8.190 nan 0.000 0.470 211 G N -0.828 107.982 108.800 0.016 0.000 2.695 211 G HA2 0.705 4.665 3.960 -0.000 0.000 0.290 211 G HA3 0.705 4.665 3.960 -0.000 0.000 0.290 211 G C -1.712 173.271 174.900 0.138 0.000 1.410 211 G CA -0.550 44.594 45.100 0.074 0.000 0.844 211 G HN 0.016 nan 8.290 nan 0.000 0.478 212 I N 0.754 121.445 120.570 0.203 0.000 2.466 212 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 212 I C 0.031 176.256 176.117 0.180 0.000 1.026 212 I CA -1.029 60.372 61.300 0.168 0.000 1.078 212 I CB 2.339 40.399 38.000 0.100 0.000 1.249 212 I HN 0.160 nan 8.210 nan 0.000 0.429 213 V N 5.340 125.344 119.914 0.150 0.000 2.506 213 V HA -0.078 4.042 4.120 -0.000 0.000 0.296 213 V C 0.925 176.919 176.094 -0.165 0.000 1.004 213 V CA 0.840 63.065 62.300 -0.124 0.000 1.150 213 V CB 0.540 32.330 31.823 -0.056 0.000 0.911 213 V HN 0.972 nan 8.190 nan 0.000 0.476 214 S N 5.225 120.738 115.700 -0.312 0.000 2.877 214 S HA 0.338 4.808 4.470 -0.000 0.000 0.230 214 S C 0.095 174.693 174.600 -0.002 0.000 0.999 214 S CA 0.128 58.264 58.200 -0.107 0.000 0.866 214 S CB 0.495 63.679 63.200 -0.027 0.000 0.819 214 S HN 0.892 nan 8.310 nan 0.000 0.607 215 W N -0.596 120.500 121.300 -0.340 0.000 2.874 215 W HA 0.609 5.269 4.660 -0.000 0.000 0.403 215 W C -0.190 176.105 176.519 -0.373 0.000 1.144 215 W CA -0.388 56.769 57.345 -0.313 0.000 1.175 215 W CB 0.167 29.448 29.460 -0.298 0.000 1.483 215 W HN 0.577 nan 8.180 nan 0.000 0.591 216 G N 0.247 109.017 108.800 -0.049 0.000 2.360 216 G HA2 0.310 4.270 3.960 -0.000 0.000 0.276 216 G HA3 0.310 4.270 3.960 -0.000 0.000 0.276 216 G C -1.129 173.853 174.900 0.137 0.000 1.256 216 G CA -0.195 44.766 45.100 -0.232 0.000 0.890 216 G HN 0.931 nan 8.290 nan 0.000 0.486 217 S N 0.016 115.924 115.700 0.345 0.000 2.575 217 S HA 0.270 4.740 4.470 -0.000 0.000 0.295 217 S C 1.961 176.683 174.600 0.203 0.000 1.267 217 S CA 0.967 59.398 58.200 0.385 0.000 1.074 217 S CB 0.488 63.857 63.200 0.281 0.000 0.829 217 S HN 1.966 nan 8.310 nan 0.000 0.497 218 S N 3.226 119.039 115.700 0.188 0.000 2.500 218 S HA -0.084 4.386 4.470 -0.000 0.000 0.239 218 S C 1.421 176.071 174.600 0.083 0.000 0.989 218 S CA 1.349 59.616 58.200 0.112 0.000 0.951 218 S CB -0.411 62.846 63.200 0.096 0.000 0.759 218 S HN 0.797 nan 8.310 nan 0.000 0.523 219 T N -0.582 114.027 114.554 0.092 0.000 3.044 219 T HA 0.222 4.572 4.350 -0.000 0.000 0.260 219 T C 0.393 175.128 174.700 0.058 0.000 1.019 219 T CA 0.356 62.495 62.100 0.065 0.000 0.921 219 T CB -1.092 67.811 68.868 0.059 0.000 1.053 219 T HN 0.587 nan 8.240 nan 0.000 0.533 220 c N 2.540 121.182 118.600 0.070 0.000 4.365 220 c HA -0.137 4.433 4.570 -0.000 0.000 0.299 220 c C 0.860 174.979 174.090 0.049 0.000 1.409 220 c CA 0.354 56.715 56.329 0.054 0.000 2.007 220 c CB -3.420 39.110 42.510 0.034 0.000 1.264 220 c HN 0.754 nan 8.230 nan 0.000 0.777 221 S N 1.023 116.759 115.700 0.061 0.000 2.546 221 S HA 0.262 4.732 4.470 -0.000 0.000 0.290 221 S C 1.484 176.101 174.600 0.028 0.000 1.262 221 S CA 0.760 58.986 58.200 0.043 0.000 1.083 221 S CB 0.721 63.947 63.200 0.044 0.000 0.859 221 S HN 1.053 nan 8.310 nan 0.000 0.495 222 T N 2.274 116.840 114.554 0.020 0.000 3.163 222 T HA 0.040 4.390 4.350 -0.000 0.000 0.260 222 T C 1.158 175.858 174.700 0.001 0.000 1.156 222 T CA 0.827 62.934 62.100 0.012 0.000 1.072 222 T CB -0.184 68.692 68.868 0.013 0.000 0.937 222 T HN 0.469 nan 8.240 nan 0.000 0.528 223 S N 0.373 116.072 115.700 -0.000 0.000 2.523 223 S HA 0.199 4.669 4.470 -0.000 0.000 0.217 223 S C 0.485 175.058 174.600 -0.045 0.000 0.996 223 S CA -0.427 57.774 58.200 0.003 0.000 0.921 223 S CB 0.506 63.724 63.200 0.031 0.000 0.829 223 S HN 0.576 nan 8.310 nan 0.000 0.495 224 T N 4.605 119.101 114.554 -0.097 0.000 2.859 224 T HA 0.430 4.780 4.350 -0.000 0.000 0.281 224 T C -2.829 171.721 174.700 -0.251 0.000 1.005 224 T CA -1.650 60.288 62.100 -0.268 0.000 1.025 224 T CB 1.749 70.534 68.868 -0.137 0.000 0.977 224 T HN -0.003 nan 8.240 nan 0.000 0.458 225 P HA 0.314 nan 4.420 nan 0.000 0.278 225 P C 0.015 177.375 177.300 0.099 0.000 1.238 225 P CA -0.310 62.702 63.100 -0.147 0.000 0.794 225 P CB 0.769 32.319 31.700 -0.250 0.000 0.955 226 G N 1.337 110.165 108.800 0.046 0.000 2.476 226 G HA2 0.459 4.419 3.960 -0.000 0.000 0.269 226 G HA3 0.459 4.419 3.960 -0.000 0.000 0.269 226 G C -0.717 174.009 174.900 -0.290 0.000 1.195 226 G CA -0.454 44.570 45.100 -0.128 0.000 0.843 226 G HN 0.352 nan 8.290 nan 0.000 0.545 227 V N 1.357 120.778 119.914 -0.821 0.000 2.459 227 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 227 V C -1.036 174.551 176.094 -0.845 0.000 1.029 227 V CA -0.655 61.108 62.300 -0.894 0.000 0.874 227 V CB 0.841 31.559 31.823 -1.843 0.000 0.985 227 V HN 0.617 nan 8.190 nan 0.000 0.438 228 Y N 1.593 121.725 120.300 -0.281 0.000 2.524 228 Y HA 0.736 5.286 4.550 -0.000 0.000 0.344 228 Y C 0.499 176.354 175.900 -0.075 0.000 1.012 228 Y CA -0.977 57.041 58.100 -0.137 0.000 1.068 228 Y CB 1.777 40.183 38.460 -0.090 0.000 1.249 228 Y HN 0.719 nan 8.280 nan 0.000 0.468 229 A N 2.584 125.466 122.820 0.103 0.000 2.450 229 A HA 0.308 4.628 4.320 -0.000 0.000 0.255 229 A C 0.281 177.920 177.584 0.091 0.000 1.096 229 A CA -0.537 51.547 52.037 0.079 0.000 0.778 229 A CB -0.012 19.024 19.000 0.060 0.000 1.031 229 A HN 0.808 nan 8.150 nan 0.000 0.494 230 R N 3.571 124.113 120.500 0.070 0.000 2.309 230 R HA 0.249 4.589 4.340 -0.000 0.000 0.331 230 R C 0.356 176.693 176.300 0.062 0.000 1.116 230 R CA -0.312 55.825 56.100 0.061 0.000 0.970 230 R CB 0.106 30.436 30.300 0.050 0.000 1.024 230 R HN 0.551 nan 8.270 nan 0.000 0.472 231 V N 3.402 123.356 119.914 0.067 0.000 2.469 231 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 231 V C 2.221 178.359 176.094 0.073 0.000 1.064 231 V CA 2.181 64.527 62.300 0.077 0.000 1.066 231 V CB -0.428 31.440 31.823 0.075 0.000 0.667 231 V HN 0.820 nan 8.190 nan 0.000 0.461 232 T N -0.257 114.331 114.554 0.056 0.000 2.881 232 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 232 T C 1.704 176.437 174.700 0.056 0.000 1.068 232 T CA 1.494 63.624 62.100 0.050 0.000 1.131 232 T CB -0.186 68.704 68.868 0.037 0.000 0.871 232 T HN 0.579 nan 8.240 nan 0.000 0.479 233 A N -0.271 122.584 122.820 0.057 0.000 2.218 233 A HA 0.386 4.706 4.320 -0.000 0.000 0.209 233 A C 1.700 179.328 177.584 0.073 0.000 1.168 233 A CA 0.403 52.473 52.037 0.055 0.000 0.804 233 A CB -0.044 18.982 19.000 0.043 0.000 0.834 233 A HN 0.543 nan 8.150 nan 0.000 0.482 234 L N -1.936 119.346 121.223 0.099 0.000 2.920 234 L HA 0.173 4.513 4.340 -0.000 0.000 0.257 234 L C 1.831 178.839 176.870 0.229 0.000 1.150 234 L CA 0.041 54.976 54.840 0.159 0.000 0.959 234 L CB 0.478 42.618 42.059 0.135 0.000 1.321 234 L HN 0.134 nan 8.230 nan 0.000 0.555 235 V N 1.045 121.049 119.914 0.149 0.000 2.594 235 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 235 V C 2.062 178.219 176.094 0.104 0.000 1.069 235 V CA 1.958 64.329 62.300 0.119 0.000 1.082 235 V CB -0.206 31.662 31.823 0.075 0.000 0.680 235 V HN 0.523 nan 8.190 nan 0.000 0.469 236 N N -0.814 117.957 118.700 0.119 0.000 2.216 236 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 236 N C 1.320 176.903 175.510 0.122 0.000 1.017 236 N CA 1.724 54.831 53.050 0.095 0.000 0.861 236 N CB -0.501 38.039 38.487 0.089 0.000 0.986 236 N HN 0.817 nan 8.380 nan 0.000 0.428 237 W N 1.794 123.101 121.300 0.012 0.000 2.381 237 W HA -0.071 4.589 4.660 0.000 0.000 0.301 237 W C 1.780 178.305 176.519 0.010 0.000 1.205 237 W CA 0.810 58.161 57.345 0.011 0.000 1.285 237 W CB -0.411 29.056 29.460 0.012 0.000 1.133 237 W HN -0.234 nan 8.180 nan 0.000 0.521 238 V N 0.988 120.841 119.914 -0.101 0.000 2.255 238 V HA -0.360 3.760 4.120 -0.000 0.000 0.247 238 V C 2.339 178.263 176.094 -0.284 0.000 1.051 238 V CA 2.460 64.562 62.300 -0.330 0.000 1.018 238 V CB -1.220 30.576 31.823 -0.046 0.000 0.641 238 V HN 0.148 nan 8.190 nan 0.000 0.445 239 Q N -0.755 118.963 119.800 -0.135 0.000 2.170 239 Q HA -0.225 4.114 4.340 -0.000 0.000 0.203 239 Q C 2.200 178.121 176.000 -0.132 0.000 0.976 239 Q CA 1.633 57.374 55.803 -0.103 0.000 0.858 239 Q CB -0.278 28.434 28.738 -0.043 0.000 0.907 239 Q HN 0.612 nan 8.270 nan 0.000 0.433 240 Q N -1.271 118.430 119.800 -0.165 0.000 2.049 240 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 240 Q C 1.875 177.740 176.000 -0.224 0.000 0.971 240 Q CA 1.833 57.545 55.803 -0.152 0.000 0.833 240 Q CB -0.189 28.488 28.738 -0.103 0.000 0.896 240 Q HN 0.364 nan 8.270 nan 0.000 0.434 241 T N 0.503 114.807 114.554 -0.416 0.000 2.746 241 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 241 T C 1.442 175.986 174.700 -0.261 0.000 1.039 241 T CA 1.012 62.860 62.100 -0.419 0.000 1.142 241 T CB -0.211 68.195 68.868 -0.769 0.000 0.866 241 T HN 0.086 nan 8.240 nan 0.000 0.444 242 L N 0.977 122.055 121.223 -0.242 0.000 2.201 242 L HA 0.126 4.466 4.340 -0.000 0.000 0.212 242 L C 2.660 179.467 176.870 -0.104 0.000 1.105 242 L CA 1.124 55.873 54.840 -0.150 0.000 0.775 242 L CB -0.957 41.027 42.059 -0.126 0.000 0.913 242 L HN 0.245 nan 8.230 nan 0.000 0.440 243 A N -1.153 121.605 122.820 -0.103 0.000 1.970 243 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 243 A C 2.317 179.864 177.584 -0.061 0.000 1.170 243 A CA 1.228 53.223 52.037 -0.070 0.000 0.645 243 A CB -0.505 18.458 19.000 -0.062 0.000 0.816 243 A HN 0.325 nan 8.150 nan 0.000 0.447 244 A N -0.832 121.944 122.820 -0.073 0.000 2.195 244 A HA 0.220 4.540 4.320 -0.000 0.000 0.210 244 A C 0.834 178.388 177.584 -0.049 0.000 1.165 244 A CA 0.030 52.034 52.037 -0.054 0.000 0.806 244 A CB -0.049 18.919 19.000 -0.053 0.000 0.847 244 A HN 0.539 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.664 118.700 -0.060 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 245 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667