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 1qxx_1_A DATA FIRST_RESID 164 DATA SEQUENCE PARAQALRIE GQVKVKFDVT PDGRVDNVQI LSAKPANMFE REVKNAMRRW DATA SEQUENCE RYEPGKPGSG IVVNILFKIN GTTEIQ 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 164 P HA 0.000 nan 4.420 nan 0.000 0.000 164 P C 0.000 177.283 177.300 -0.028 0.000 0.000 164 P CA 0.000 63.087 63.100 -0.022 0.000 0.000 164 P CB 0.000 31.686 31.700 -0.024 0.000 0.000 165 A N 0.392 123.192 122.820 -0.033 0.000 2.449 165 A HA 0.794 5.114 4.320 -0.000 0.000 0.302 165 A C -0.929 176.620 177.584 -0.058 0.000 1.048 165 A CA -0.771 51.241 52.037 -0.042 0.000 0.708 165 A CB 1.370 20.349 19.000 -0.036 0.000 1.274 165 A HN 0.438 nan 8.150 nan 0.000 0.410 166 R N 1.096 121.550 120.500 -0.077 0.000 2.265 166 R HA 0.581 4.921 4.340 -0.000 0.000 0.314 166 R C 0.301 176.517 176.300 -0.140 0.000 1.053 166 R CA 0.055 56.090 56.100 -0.110 0.000 0.931 166 R CB 1.501 31.721 30.300 -0.133 0.000 1.024 166 R HN 0.819 nan 8.270 nan 0.000 0.457 167 A N 2.739 125.470 122.820 -0.148 0.000 2.248 167 A HA 0.389 4.709 4.320 -0.000 0.000 0.316 167 A C -0.516 176.885 177.584 -0.305 0.000 1.101 167 A CA -0.623 51.303 52.037 -0.185 0.000 0.875 167 A CB 0.874 19.802 19.000 -0.121 0.000 1.207 167 A HN 0.550 nan 8.150 nan 0.000 0.504 168 Q N -0.849 118.702 119.800 -0.415 0.000 2.365 168 Q HA 0.644 4.984 4.340 -0.000 0.000 0.269 168 Q C -0.673 175.128 176.000 -0.331 0.000 1.061 168 Q CA -0.565 54.816 55.803 -0.703 0.000 0.816 168 Q CB 2.212 29.978 28.738 -1.621 0.000 1.325 168 Q HN 0.905 nan 8.270 nan 0.000 0.446 169 A N 1.909 124.671 122.820 -0.097 0.000 2.435 169 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 169 A C -1.402 176.377 177.584 0.326 0.000 1.147 169 A CA -0.604 51.510 52.037 0.130 0.000 0.775 169 A CB 1.489 20.524 19.000 0.059 0.000 1.340 169 A HN 0.617 nan 8.150 nan 0.000 0.427 170 L N 0.177 121.528 121.223 0.214 0.000 2.431 170 L HA 0.715 5.055 4.340 -0.000 0.000 0.266 170 L C -0.882 176.041 176.870 0.087 0.000 0.978 170 L CA -0.422 54.512 54.840 0.156 0.000 0.822 170 L CB 2.117 44.252 42.059 0.127 0.000 1.310 170 L HN 0.872 nan 8.230 nan 0.000 0.409 171 R N 5.270 125.798 120.500 0.047 0.000 2.569 171 R HA 0.576 4.916 4.340 -0.000 0.000 0.293 171 R C -1.491 174.810 176.300 0.001 0.000 1.186 171 R CA -0.530 55.590 56.100 0.033 0.000 0.956 171 R CB 1.448 31.771 30.300 0.038 0.000 1.196 171 R HN 0.408 nan 8.270 nan 0.000 0.444 172 I N 1.444 122.007 120.570 -0.012 0.000 2.562 172 I HA 0.380 4.550 4.170 -0.000 0.000 0.301 172 I C 0.049 176.163 176.117 -0.004 0.000 1.003 172 I CA -0.772 60.508 61.300 -0.032 0.000 1.127 172 I CB 2.113 40.068 38.000 -0.075 0.000 1.304 172 I HN 0.452 nan 8.210 nan 0.000 0.446 173 E N 2.463 122.660 120.200 -0.006 0.000 2.256 173 E HA 0.757 5.107 4.350 -0.000 0.000 0.267 173 E C -0.543 176.060 176.600 0.004 0.000 0.892 173 E CA -0.687 55.717 56.400 0.007 0.000 0.775 173 E CB 2.692 32.397 29.700 0.008 0.000 1.207 173 E HN 0.816 nan 8.360 nan 0.000 0.420 174 G N 1.070 109.880 108.800 0.015 0.000 2.606 174 G HA2 0.415 4.375 3.960 -0.000 0.000 0.300 174 G HA3 0.415 4.375 3.960 -0.000 0.000 0.300 174 G C -1.474 173.441 174.900 0.024 0.000 1.360 174 G CA -0.383 44.727 45.100 0.017 0.000 0.783 174 G HN 0.364 nan 8.290 nan 0.000 0.484 175 Q N -1.757 118.059 119.800 0.026 0.000 2.626 175 Q HA 0.727 5.067 4.340 -0.000 0.000 0.300 175 Q C -1.888 174.133 176.000 0.034 0.000 0.988 175 Q CA -0.946 54.874 55.803 0.029 0.000 0.761 175 Q CB 3.387 32.139 28.738 0.023 0.000 1.494 175 Q HN 0.931 nan 8.270 nan 0.000 0.439 176 V N 0.661 120.596 119.914 0.036 0.000 3.022 176 V HA 0.370 4.490 4.120 -0.000 0.000 0.272 176 V C -2.104 174.017 176.094 0.045 0.000 1.584 176 V CA -0.533 61.791 62.300 0.040 0.000 0.974 176 V CB 2.306 34.155 31.823 0.043 0.000 1.219 176 V HN 0.664 nan 8.190 nan 0.000 0.450 177 K N 3.670 124.097 120.400 0.045 0.000 2.221 177 K HA 0.863 5.182 4.320 -0.000 0.000 0.258 177 K C -1.112 175.529 176.600 0.069 0.000 0.944 177 K CA -0.587 55.732 56.287 0.053 0.000 0.823 177 K CB 1.981 34.504 32.500 0.038 0.000 1.113 177 K HN 0.903 nan 8.250 nan 0.000 0.431 178 V N 0.139 120.116 119.914 0.106 0.000 2.638 178 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 178 V C -0.930 175.286 176.094 0.203 0.000 1.052 178 V CA -1.036 61.356 62.300 0.155 0.000 0.885 178 V CB 1.638 33.564 31.823 0.171 0.000 0.999 178 V HN 0.673 nan 8.190 nan 0.000 0.424 179 K N 3.686 124.182 120.400 0.160 0.000 2.159 179 K HA 0.814 5.134 4.320 -0.000 0.000 0.266 179 K C -1.303 175.425 176.600 0.214 0.000 0.975 179 K CA -0.488 55.842 56.287 0.071 0.000 0.865 179 K CB 1.625 34.128 32.500 0.006 0.000 1.087 179 K HN 0.839 nan 8.250 nan 0.000 0.446 180 F N -0.674 119.277 119.950 0.002 0.000 2.745 180 F HA 0.446 4.973 4.527 -0.000 0.000 0.316 180 F C -1.125 174.676 175.800 0.002 0.000 1.155 180 F CA -1.376 56.625 58.000 0.002 0.000 0.937 180 F CB 0.796 39.797 39.000 0.002 0.000 1.361 180 F HN 0.245 nan 8.300 nan 0.000 0.472 181 D N 1.029 121.542 120.400 0.188 0.000 2.229 181 D HA 0.574 5.214 4.640 -0.000 0.000 0.249 181 D C -0.810 175.630 176.300 0.232 0.000 1.027 181 D CA -0.289 53.774 54.000 0.105 0.000 0.923 181 D CB 2.263 43.109 40.800 0.075 0.000 1.174 181 D HN 0.461 nan 8.370 nan 0.000 0.443 182 V N 1.488 121.483 119.914 0.136 0.000 2.409 182 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 182 V C 0.713 176.852 176.094 0.075 0.000 1.020 182 V CA -0.786 61.599 62.300 0.142 0.000 0.848 182 V CB 1.456 33.357 31.823 0.130 0.000 0.990 182 V HN 0.744 nan 8.190 nan 0.000 0.430 183 T N 3.014 117.606 114.554 0.065 0.000 2.770 183 T HA 0.364 4.714 4.350 -0.000 0.000 0.281 183 T C -1.631 173.088 174.700 0.032 0.000 0.981 183 T CA -1.441 60.683 62.100 0.040 0.000 0.955 183 T CB 1.208 70.096 68.868 0.033 0.000 1.060 183 T HN 0.464 nan 8.240 nan 0.000 0.531 184 P HA 0.054 nan 4.420 nan 0.000 0.224 184 P C 1.144 178.454 177.300 0.017 0.000 1.157 184 P CA 0.596 63.706 63.100 0.018 0.000 0.799 184 P CB -0.072 31.636 31.700 0.013 0.000 0.809 185 D N -0.126 120.284 120.400 0.016 0.000 2.221 185 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 185 D C 1.366 177.675 176.300 0.016 0.000 0.982 185 D CA 1.531 55.539 54.000 0.014 0.000 0.857 185 D CB -0.818 39.988 40.800 0.011 0.000 0.934 185 D HN 0.307 nan 8.370 nan 0.000 0.475 186 G N 0.504 109.318 108.800 0.023 0.000 2.145 186 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.176 186 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.176 186 G C -0.018 174.898 174.900 0.027 0.000 1.013 186 G CA -0.275 44.841 45.100 0.027 0.000 0.689 186 G HN 0.406 nan 8.290 nan 0.000 0.506 187 R N -0.440 120.077 120.500 0.028 0.000 2.740 187 R HA 0.687 5.027 4.340 -0.000 0.000 0.282 187 R C 0.559 176.879 176.300 0.033 0.000 0.969 187 R CA -0.275 55.835 56.100 0.017 0.000 0.918 187 R CB 2.434 32.737 30.300 0.006 0.000 1.175 187 R HN 0.651 nan 8.270 nan 0.000 0.464 188 V N 0.430 120.346 119.914 0.003 0.000 2.732 188 V HA 0.500 4.620 4.120 -0.000 0.000 0.297 188 V C -0.593 175.515 176.094 0.024 0.000 1.060 188 V CA 0.153 62.464 62.300 0.018 0.000 1.038 188 V CB 1.556 33.252 31.823 -0.212 0.000 1.003 188 V HN 0.852 nan 8.190 nan 0.000 0.481 189 D N 2.288 122.738 120.400 0.085 0.000 2.599 189 D HA 0.396 5.036 4.640 -0.000 0.000 0.252 189 D C -0.358 176.001 176.300 0.099 0.000 1.232 189 D CA -0.256 53.781 54.000 0.061 0.000 0.819 189 D CB 1.337 42.166 40.800 0.049 0.000 1.401 189 D HN 0.763 nan 8.370 nan 0.000 0.429 190 N N 0.141 118.881 118.700 0.066 0.000 2.776 190 N HA -0.116 4.624 4.740 -0.000 0.000 0.249 190 N C -0.866 174.704 175.510 0.099 0.000 1.111 190 N CA 0.722 53.814 53.050 0.070 0.000 0.711 190 N CB -1.465 37.062 38.487 0.066 0.000 1.065 190 N HN 0.224 nan 8.380 nan 0.000 0.556 191 V N 0.484 120.455 119.914 0.094 0.000 2.599 191 V HA 0.069 4.188 4.120 -0.000 0.000 0.300 191 V C 0.759 176.899 176.094 0.078 0.000 1.034 191 V CA 0.425 62.791 62.300 0.111 0.000 1.115 191 V CB 1.272 33.117 31.823 0.038 0.000 0.934 191 V HN 0.114 nan 8.190 nan 0.000 0.485 192 Q N 3.130 122.986 119.800 0.092 0.000 2.372 192 Q HA 0.568 4.908 4.340 -0.000 0.000 0.273 192 Q C -0.730 175.309 176.000 0.066 0.000 1.078 192 Q CA -0.737 55.102 55.803 0.060 0.000 0.806 192 Q CB 2.846 31.613 28.738 0.047 0.000 1.332 192 Q HN 0.653 nan 8.270 nan 0.000 0.435 193 I N 2.089 122.686 120.570 0.045 0.000 2.529 193 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 193 I C 0.132 176.272 176.117 0.038 0.000 1.082 193 I CA -0.196 61.130 61.300 0.045 0.000 1.406 193 I CB 0.518 38.537 38.000 0.032 0.000 1.405 193 I HN 0.287 nan 8.210 nan 0.000 0.548 194 L N 6.425 127.672 121.223 0.040 0.000 2.312 194 L HA 0.241 4.581 4.340 -0.000 0.000 0.287 194 L C 0.183 177.069 176.870 0.026 0.000 1.091 194 L CA -0.420 54.438 54.840 0.029 0.000 0.846 194 L CB -0.157 41.918 42.059 0.027 0.000 1.219 194 L HN 0.616 nan 8.230 nan 0.000 0.439 195 S N 1.110 116.823 115.700 0.022 0.000 2.405 195 S HA 0.398 4.868 4.470 -0.000 0.000 0.291 195 S C 0.978 175.588 174.600 0.017 0.000 1.137 195 S CA -0.322 57.891 58.200 0.021 0.000 1.061 195 S CB 1.685 64.897 63.200 0.020 0.000 1.001 195 S HN 0.680 nan 8.310 nan 0.000 0.507 196 A N 3.635 126.465 122.820 0.017 0.000 1.975 196 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 196 A C 1.079 178.668 177.584 0.010 0.000 1.170 196 A CA 0.492 52.537 52.037 0.013 0.000 0.656 196 A CB -0.039 18.969 19.000 0.013 0.000 0.821 196 A HN 0.649 nan 8.150 nan 0.000 0.449 197 K N 0.623 121.030 120.400 0.011 0.000 2.098 197 K HA 0.381 4.701 4.320 -0.000 0.000 0.261 197 K C -2.606 173.998 176.600 0.008 0.000 0.987 197 K CA -2.159 54.132 56.287 0.007 0.000 0.916 197 K CB 0.134 32.637 32.500 0.006 0.000 1.039 197 K HN -0.031 nan 8.250 nan 0.000 0.455 198 P HA -0.192 nan 4.420 nan 0.000 0.260 198 P C 0.430 177.735 177.300 0.009 0.000 1.147 198 P CA 0.521 63.623 63.100 0.004 0.000 0.758 198 P CB 0.274 31.973 31.700 -0.002 0.000 0.744 199 A N 5.110 127.936 122.820 0.010 0.000 1.920 199 A HA -0.302 4.018 4.320 -0.000 0.000 0.229 199 A C 1.068 178.666 177.584 0.023 0.000 1.516 199 A CA 1.823 53.869 52.037 0.015 0.000 0.714 199 A CB -1.236 17.772 19.000 0.012 0.000 0.845 199 A HN 0.672 nan 8.150 nan 0.000 0.493 200 N N 0.059 118.772 118.700 0.022 0.000 2.400 200 N HA 0.219 4.958 4.740 -0.000 0.000 0.278 200 N C 0.560 176.088 175.510 0.030 0.000 1.247 200 N CA 0.939 54.009 53.050 0.032 0.000 0.970 200 N CB 1.086 39.584 38.487 0.020 0.000 1.312 200 N HN 0.761 nan 8.380 nan 0.000 0.488 201 M N 2.361 121.995 119.600 0.057 0.000 2.738 201 M HA 0.212 4.692 4.480 -0.000 0.000 0.256 201 M C 1.542 177.879 176.300 0.062 0.000 1.253 201 M CA 0.779 56.108 55.300 0.048 0.000 1.223 201 M CB -0.343 32.289 32.600 0.053 0.000 1.263 201 M HN 0.213 nan 8.290 nan 0.000 0.521 202 F N 1.568 121.486 119.950 -0.053 0.000 2.113 202 F HA -0.017 4.510 4.527 0.000 0.000 0.297 202 F C 1.893 177.632 175.800 -0.101 0.000 1.103 202 F CA 2.163 60.113 58.000 -0.083 0.000 1.248 202 F CB -0.376 38.573 39.000 -0.085 0.000 0.999 202 F HN 0.298 nan 8.300 nan 0.000 0.475 203 E N 0.374 120.596 120.200 0.036 0.000 2.070 203 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 203 E C 2.345 178.842 176.600 -0.171 0.000 1.004 203 E CA 1.433 57.782 56.400 -0.085 0.000 0.805 203 E CB -0.418 29.310 29.700 0.046 0.000 0.744 203 E HN 0.475 nan 8.360 nan 0.000 0.451 204 R N 0.621 121.053 120.500 -0.113 0.000 2.092 204 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 204 R C 2.103 178.305 176.300 -0.163 0.000 1.119 204 R CA 0.791 56.822 56.100 -0.115 0.000 0.970 204 R CB -0.056 30.202 30.300 -0.070 0.000 0.864 204 R HN 0.226 nan 8.270 nan 0.000 0.440 205 E N 0.297 120.379 120.200 -0.197 0.000 2.268 205 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 205 E C 2.053 178.476 176.600 -0.294 0.000 0.995 205 E CA 0.751 57.022 56.400 -0.215 0.000 0.836 205 E CB 0.116 29.698 29.700 -0.197 0.000 0.763 205 E HN 0.136 nan 8.360 nan 0.000 0.491 206 V N 1.462 121.135 119.914 -0.402 0.000 2.273 206 V HA -0.190 3.930 4.120 -0.000 0.000 0.242 206 V C 2.216 178.094 176.094 -0.360 0.000 1.035 206 V CA 1.451 63.489 62.300 -0.436 0.000 1.013 206 V CB -0.368 31.122 31.823 -0.556 0.000 0.652 206 V HN 0.147 nan 8.190 nan 0.000 0.452 207 K N 0.363 120.585 120.400 -0.296 0.000 2.160 207 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 207 K C 2.096 178.543 176.600 -0.255 0.000 1.047 207 K CA 1.699 57.832 56.287 -0.257 0.000 0.930 207 K CB -0.356 32.038 32.500 -0.176 0.000 0.720 207 K HN 0.468 nan 8.250 nan 0.000 0.450 208 N N 0.589 119.156 118.700 -0.222 0.000 2.080 208 N HA -0.139 4.600 4.740 -0.000 0.000 0.189 208 N C 1.789 177.168 175.510 -0.218 0.000 1.036 208 N CA 1.167 54.107 53.050 -0.183 0.000 0.846 208 N CB -0.025 38.377 38.487 -0.142 0.000 1.015 208 N HN 0.163 nan 8.380 nan 0.000 0.423 209 A N 0.910 123.575 122.820 -0.257 0.000 2.070 209 A HA -0.080 4.239 4.320 -0.000 0.000 0.220 209 A C 1.962 179.253 177.584 -0.489 0.000 1.159 209 A CA 1.039 52.917 52.037 -0.264 0.000 0.656 209 A CB -0.350 18.525 19.000 -0.208 0.000 0.800 209 A HN 0.357 nan 8.150 nan 0.000 0.453 210 M N -1.734 117.439 119.600 -0.711 0.000 2.618 210 M HA 0.062 4.542 4.480 -0.000 0.000 0.240 210 M C 1.949 177.980 176.300 -0.449 0.000 1.123 210 M CA 0.371 55.014 55.300 -1.094 0.000 1.060 210 M CB -0.022 31.936 32.600 -1.070 0.000 1.535 210 M HN 0.289 nan 8.290 nan 0.000 0.507 211 R N 0.747 121.094 120.500 -0.256 0.000 2.083 211 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 211 R C 1.990 178.284 176.300 -0.011 0.000 1.137 211 R CA 1.507 57.549 56.100 -0.097 0.000 0.951 211 R CB -0.120 30.132 30.300 -0.081 0.000 0.851 211 R HN 0.307 nan 8.270 nan 0.000 0.434 212 R N -0.835 119.654 120.500 -0.018 0.000 2.328 212 R HA -0.076 4.264 4.340 -0.000 0.000 0.207 212 R C -0.263 176.191 176.300 0.255 0.000 1.056 212 R CA 0.252 56.407 56.100 0.091 0.000 1.016 212 R CB 0.026 30.377 30.300 0.086 0.000 0.872 212 R HN 0.110 nan 8.270 nan 0.000 0.471 213 W N 1.581 122.902 121.300 0.036 0.000 2.238 213 W HA 0.206 4.866 4.660 0.000 0.000 0.321 213 W C 0.599 177.160 176.519 0.070 0.000 1.293 213 W CA -0.758 56.613 57.345 0.044 0.000 1.204 213 W CB 0.155 29.690 29.460 0.125 0.000 1.167 213 W HN -0.246 nan 8.180 nan 0.000 0.553 214 R N 1.892 122.477 120.500 0.142 0.000 2.589 214 R HA 0.550 4.890 4.340 -0.000 0.000 0.293 214 R C -1.375 174.791 176.300 -0.223 0.000 0.963 214 R CA -0.894 55.240 56.100 0.056 0.000 0.905 214 R CB 0.883 31.186 30.300 0.005 0.000 1.144 214 R HN 0.326 nan 8.270 nan 0.000 0.459 215 Y N -0.177 120.149 120.300 0.044 0.000 2.605 215 Y HA 0.371 4.921 4.550 -0.000 0.000 0.343 215 Y C 0.061 175.971 175.900 0.016 0.000 1.036 215 Y CA -0.921 57.193 58.100 0.023 0.000 1.065 215 Y CB 1.594 40.075 38.460 0.035 0.000 1.288 215 Y HN 0.390 nan 8.280 nan 0.000 0.481 216 E N 3.351 123.646 120.200 0.158 0.000 2.313 216 E HA 0.234 4.584 4.350 -0.000 0.000 0.276 216 E C -2.431 174.223 176.600 0.090 0.000 1.031 216 E CA -1.699 54.753 56.400 0.087 0.000 0.857 216 E CB 0.550 30.282 29.700 0.053 0.000 1.040 216 E HN 0.274 nan 8.360 nan 0.000 0.408 217 P HA 0.112 nan 4.420 nan 0.000 0.278 217 P C 0.648 177.971 177.300 0.037 0.000 1.238 217 P CA -0.025 63.105 63.100 0.050 0.000 0.794 217 P CB 0.865 32.589 31.700 0.039 0.000 0.955 218 G N 1.371 110.189 108.800 0.030 0.000 2.184 218 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.264 218 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.264 218 G C 0.260 175.174 174.900 0.023 0.000 0.975 218 G CA 0.592 45.705 45.100 0.022 0.000 0.642 218 G HN 0.715 nan 8.290 nan 0.000 0.536 219 K N 1.503 121.922 120.400 0.032 0.000 2.540 219 K HA 0.494 4.814 4.320 -0.000 0.000 0.218 219 K C -1.993 174.621 176.600 0.022 0.000 1.017 219 K CA -1.499 54.805 56.287 0.029 0.000 1.029 219 K CB 1.617 34.139 32.500 0.036 0.000 1.348 219 K HN 0.245 nan 8.250 nan 0.000 0.508 220 P HA 0.658 nan 4.420 nan 0.000 0.284 220 P C -0.529 176.754 177.300 -0.028 0.000 1.287 220 P CA -0.552 62.536 63.100 -0.020 0.000 0.824 220 P CB 1.918 33.609 31.700 -0.016 0.000 1.180 221 G N -0.901 107.869 108.800 -0.049 0.000 2.550 221 G HA2 0.558 4.518 3.960 -0.000 0.000 0.293 221 G HA3 0.558 4.518 3.960 -0.000 0.000 0.293 221 G C -1.589 173.280 174.900 -0.050 0.000 1.402 221 G CA -0.428 44.647 45.100 -0.042 0.000 0.784 221 G HN 0.786 nan 8.290 nan 0.000 0.482 222 S N -2.166 113.513 115.700 -0.035 0.000 2.588 222 S HA 0.706 5.176 4.470 -0.000 0.000 0.275 222 S C 0.758 175.345 174.600 -0.021 0.000 1.130 222 S CA 0.351 58.532 58.200 -0.032 0.000 0.855 222 S CB 1.585 64.771 63.200 -0.023 0.000 1.116 222 S HN 2.768 nan 8.310 nan 0.000 0.472 223 G N 0.452 109.242 108.800 -0.017 0.000 2.153 223 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 223 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 223 G C -0.117 174.783 174.900 -0.001 0.000 0.994 223 G CA 0.236 45.332 45.100 -0.006 0.000 0.698 223 G HN 0.904 nan 8.290 nan 0.000 0.521 224 I N 0.381 120.945 120.570 -0.009 0.000 2.648 224 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 224 I C 0.841 176.977 176.117 0.032 0.000 1.153 224 I CA 0.226 61.527 61.300 0.003 0.000 1.426 224 I CB 1.167 39.151 38.000 -0.026 0.000 1.381 224 I HN -0.004 nan 8.210 nan 0.000 0.571 225 V N 6.654 126.596 119.914 0.047 0.000 2.769 225 V HA 0.783 4.903 4.120 -0.000 0.000 0.312 225 V C -0.347 175.799 176.094 0.087 0.000 1.061 225 V CA -0.724 61.615 62.300 0.065 0.000 0.931 225 V CB 2.013 33.866 31.823 0.050 0.000 1.010 225 V HN 0.559 nan 8.190 nan 0.000 0.433 226 V N 0.699 120.681 119.914 0.113 0.000 3.087 226 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 226 V C -1.059 175.114 176.094 0.133 0.000 1.187 226 V CA -0.839 61.537 62.300 0.127 0.000 0.999 226 V CB 2.002 33.933 31.823 0.180 0.000 1.049 226 V HN 0.872 nan 8.190 nan 0.000 0.431 227 N N 1.429 120.200 118.700 0.119 0.000 2.361 227 N HA 0.795 5.535 4.740 -0.000 0.000 0.302 227 N C -1.243 174.360 175.510 0.156 0.000 1.074 227 N CA -0.706 52.422 53.050 0.131 0.000 0.850 227 N CB 1.762 40.307 38.487 0.097 0.000 1.228 227 N HN 0.861 nan 8.380 nan 0.000 0.491 228 I N 3.131 123.826 120.570 0.207 0.000 2.436 228 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 228 I C -0.830 175.470 176.117 0.304 0.000 1.010 228 I CA -0.853 60.597 61.300 0.249 0.000 1.098 228 I CB 1.568 39.744 38.000 0.293 0.000 1.266 228 I HN 0.322 nan 8.210 nan 0.000 0.434 229 L N 6.644 127.996 121.223 0.216 0.000 2.289 229 L HA 0.632 4.971 4.340 -0.000 0.000 0.285 229 L C -0.570 176.431 176.870 0.218 0.000 1.049 229 L CA -0.529 54.388 54.840 0.128 0.000 0.804 229 L CB 0.384 42.468 42.059 0.041 0.000 1.195 229 L HN 0.477 nan 8.230 nan 0.000 0.428 230 F N 0.151 120.152 119.950 0.085 0.000 2.620 230 F HA 0.730 5.257 4.527 -0.000 0.000 0.320 230 F C -0.695 175.149 175.800 0.072 0.000 1.069 230 F CA -1.149 56.905 58.000 0.090 0.000 0.953 230 F CB 1.669 40.748 39.000 0.131 0.000 1.322 230 F HN 0.287 nan 8.300 nan 0.000 0.479 231 K N 3.280 123.828 120.400 0.248 0.000 2.413 231 K HA 0.553 4.873 4.320 -0.000 0.000 0.257 231 K C -1.644 175.097 176.600 0.235 0.000 0.946 231 K CA -0.441 55.931 56.287 0.142 0.000 0.823 231 K CB 1.477 34.025 32.500 0.080 0.000 1.109 231 K HN 0.859 nan 8.250 nan 0.000 0.427 232 I N 2.962 123.669 120.570 0.227 0.000 2.392 232 I HA 0.259 4.429 4.170 -0.000 0.000 0.295 232 I C 0.156 176.340 176.117 0.111 0.000 0.985 232 I CA -0.722 60.697 61.300 0.199 0.000 1.221 232 I CB 1.435 39.575 38.000 0.234 0.000 1.366 232 I HN 0.471 nan 8.210 nan 0.000 0.467 233 N N 4.411 123.164 118.700 0.088 0.000 2.727 233 N HA 0.239 4.979 4.740 -0.000 0.000 0.252 233 N C -0.177 175.362 175.510 0.048 0.000 1.283 233 N CA -0.145 52.940 53.050 0.058 0.000 0.782 233 N CB 1.853 40.371 38.487 0.051 0.000 1.199 233 N HN 0.866 nan 8.380 nan 0.000 0.520 234 G N -0.129 108.697 108.800 0.044 0.000 2.653 234 G HA2 0.420 4.379 3.960 -0.000 0.000 0.265 234 G HA3 0.420 4.379 3.960 -0.000 0.000 0.265 234 G C -0.238 174.678 174.900 0.027 0.000 1.237 234 G CA 0.222 45.343 45.100 0.036 0.000 0.946 234 G HN 0.231 nan 8.290 nan 0.000 0.522 235 T N -1.582 112.988 114.554 0.026 0.000 3.542 235 T HA 0.349 4.699 4.350 -0.000 0.000 0.433 235 T C -0.122 174.594 174.700 0.028 0.000 1.572 235 T CA 0.096 62.210 62.100 0.024 0.000 1.107 235 T CB -0.193 68.688 68.868 0.022 0.000 1.511 235 T HN 1.313 nan 8.240 nan 0.000 0.456 236 T N 2.394 116.966 114.554 0.031 0.000 2.940 236 T HA 0.438 4.788 4.350 -0.000 0.000 0.309 236 T C 0.446 175.166 174.700 0.033 0.000 1.056 236 T CA -0.200 61.923 62.100 0.038 0.000 1.137 236 T CB 0.637 69.534 68.868 0.049 0.000 0.976 236 T HN 0.877 nan 8.240 nan 0.000 0.547 237 E N 2.961 123.181 120.200 0.033 0.000 2.312 237 E HA 0.265 4.615 4.350 -0.000 0.000 0.259 237 E C 0.198 176.813 176.600 0.024 0.000 1.122 237 E CA -1.079 55.337 56.400 0.027 0.000 0.922 237 E CB 0.437 30.152 29.700 0.025 0.000 1.109 237 E HN 0.719 nan 8.360 nan 0.000 0.442 238 I N 2.260 122.842 120.570 0.019 0.000 2.840 238 I HA -0.371 3.799 4.170 -0.000 0.000 0.126 238 I C 0.079 176.206 176.117 0.016 0.000 0.895 238 I CA 0.650 61.960 61.300 0.016 0.000 2.782 238 I CB -0.801 37.207 38.000 0.013 0.000 0.661 238 I HN 0.711 nan 8.210 nan 0.000 0.351 239 Q N 0.000 119.810 119.800 0.017 0.000 2.315 239 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 239 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 239 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 239 Q HN 0.000 nan 8.270 nan 0.000 0.481