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 2jki_1_S DATA FIRST_RESID 151 DATA SEQUENCE KYRHEYYQKP EEVVVTVFAK GIPKQNVNID FGEQILSVVI EVPGEDAYYL DATA SEQUENCE QPRLFGKIIP DKCKYEVLST KIEICLAKAD IITWASLEHG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 151 K C 0.000 176.766 176.600 0.277 0.000 0.988 151 K CA 0.000 56.491 56.287 0.340 0.000 0.838 151 K CB 0.000 32.761 32.500 0.436 0.000 1.064 152 Y N 0.654 121.044 120.300 0.150 0.000 2.452 152 Y HA 0.303 4.853 4.550 -0.000 0.000 0.323 152 Y C -0.841 175.127 175.900 0.113 0.000 1.244 152 Y CA -0.734 57.347 58.100 -0.032 0.000 1.158 152 Y CB 2.065 40.212 38.460 -0.523 0.000 1.332 152 Y HN 0.318 nan 8.280 nan 0.000 0.456 153 R N 2.293 122.962 120.500 0.282 0.000 2.441 153 R HA 0.444 4.784 4.340 -0.000 0.000 0.284 153 R C -1.047 175.527 176.300 0.457 0.000 1.070 153 R CA -0.392 55.893 56.100 0.308 0.000 1.047 153 R CB 0.559 30.979 30.300 0.200 0.000 1.016 153 R HN 0.808 nan 8.270 nan 0.000 0.477 154 H N -0.087 119.188 119.070 0.342 0.000 2.821 154 H HA 0.540 5.096 4.556 -0.000 0.000 0.373 154 H C -1.196 174.321 175.328 0.315 0.000 1.165 154 H CA -0.926 55.303 56.048 0.301 0.000 1.154 154 H CB 1.702 31.613 29.762 0.248 0.000 1.765 154 H HN 0.527 nan 8.280 nan 0.000 0.549 155 E N 0.732 121.172 120.200 0.401 0.000 2.445 155 E HA 0.343 4.693 4.350 -0.000 0.000 0.273 155 E C -1.637 175.194 176.600 0.384 0.000 0.961 155 E CA -1.326 55.275 56.400 0.334 0.000 0.807 155 E CB 2.880 32.789 29.700 0.348 0.000 1.362 155 E HN 0.708 nan 8.360 nan 0.000 0.453 156 Y N -1.089 119.331 120.300 0.199 0.000 2.552 156 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 156 Y C -1.709 174.285 175.900 0.156 0.000 1.094 156 Y CA -1.147 57.017 58.100 0.107 0.000 1.028 156 Y CB 0.746 39.261 38.460 0.093 0.000 1.321 156 Y HN 0.591 nan 8.280 nan 0.000 0.456 157 Y N 0.812 121.193 120.300 0.136 0.000 2.634 157 Y HA 0.815 5.365 4.550 -0.000 0.000 0.340 157 Y C -1.435 174.549 175.900 0.140 0.000 1.058 157 Y CA -1.294 56.833 58.100 0.045 0.000 1.081 157 Y CB 1.982 40.446 38.460 0.006 0.000 1.295 157 Y HN 0.820 nan 8.280 nan 0.000 0.487 158 Q N 1.115 121.104 119.800 0.315 0.000 2.345 158 Q HA 0.593 4.933 4.340 -0.000 0.000 0.275 158 Q C -1.861 174.229 176.000 0.150 0.000 1.063 158 Q CA -1.184 54.695 55.803 0.126 0.000 0.819 158 Q CB 3.140 31.900 28.738 0.037 0.000 1.356 158 Q HN 0.761 nan 8.270 nan 0.000 0.418 159 K N 1.351 121.793 120.400 0.071 0.000 2.210 159 K HA 0.385 4.705 4.320 -0.000 0.000 0.236 159 K C -1.783 174.810 176.600 -0.011 0.000 1.016 159 K CA -2.223 54.093 56.287 0.049 0.000 0.913 159 K CB 0.936 33.468 32.500 0.053 0.000 1.141 159 K HN 0.424 nan 8.250 nan 0.000 0.462 160 P HA -0.142 nan 4.420 nan 0.000 0.222 160 P C 0.012 177.290 177.300 -0.036 0.000 1.147 160 P CA 1.470 64.564 63.100 -0.010 0.000 0.790 160 P CB 0.365 32.067 31.700 0.004 0.000 0.780 161 E N -0.259 119.912 120.200 -0.048 0.000 2.399 161 E HA 0.057 4.407 4.350 -0.000 0.000 0.205 161 E C 0.744 177.280 176.600 -0.107 0.000 0.906 161 E CA 0.239 56.603 56.400 -0.060 0.000 0.998 161 E CB 0.567 30.244 29.700 -0.038 0.000 1.002 161 E HN 0.540 nan 8.360 nan 0.000 0.501 162 E N 0.378 120.500 120.200 -0.131 0.000 2.359 162 E HA 0.607 4.957 4.350 -0.000 0.000 0.266 162 E C -0.841 175.584 176.600 -0.292 0.000 0.920 162 E CA -0.896 55.388 56.400 -0.194 0.000 0.788 162 E CB 2.486 32.103 29.700 -0.138 0.000 1.279 162 E HN -0.242 nan 8.360 nan 0.000 0.438 163 V N 1.273 120.951 119.914 -0.393 0.000 2.604 163 V HA 0.352 4.472 4.120 -0.000 0.000 0.305 163 V C -0.863 175.020 176.094 -0.351 0.000 1.043 163 V CA -0.809 61.221 62.300 -0.450 0.000 0.888 163 V CB 1.938 33.300 31.823 -0.769 0.000 0.995 163 V HN 0.584 nan 8.190 nan 0.000 0.429 164 V N 5.373 125.029 119.914 -0.429 0.000 2.325 164 V HA 0.347 4.467 4.120 -0.000 0.000 0.280 164 V C -0.188 175.727 176.094 -0.299 0.000 1.016 164 V CA -0.578 61.431 62.300 -0.484 0.000 0.818 164 V CB 1.614 32.853 31.823 -0.973 0.000 1.019 164 V HN 0.586 nan 8.190 nan 0.000 0.434 165 V N 4.148 124.000 119.914 -0.104 0.000 2.461 165 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 165 V C 0.651 176.730 176.094 -0.025 0.000 1.047 165 V CA 0.158 62.467 62.300 0.015 0.000 0.955 165 V CB 1.652 33.496 31.823 0.035 0.000 0.988 165 V HN 0.875 nan 8.190 nan 0.000 0.471 166 T N 5.055 119.592 114.554 -0.028 0.000 2.795 166 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 166 T C -0.283 174.270 174.700 -0.246 0.000 0.980 166 T CA -0.302 61.668 62.100 -0.217 0.000 1.012 166 T CB 1.465 70.084 68.868 -0.415 0.000 0.936 166 T HN 0.341 nan 8.240 nan 0.000 0.457 167 V N 4.572 124.334 119.914 -0.254 0.000 2.347 167 V HA 0.378 4.498 4.120 -0.000 0.000 0.280 167 V C -0.554 175.396 176.094 -0.241 0.000 1.021 167 V CA -0.837 61.362 62.300 -0.168 0.000 0.847 167 V CB 0.538 32.271 31.823 -0.150 0.000 0.990 167 V HN 0.824 nan 8.190 nan 0.000 0.444 168 F N 4.006 124.008 119.950 0.086 0.000 2.464 168 F HA 0.590 5.117 4.527 -0.000 0.000 0.353 168 F C 0.736 176.625 175.800 0.149 0.000 1.191 168 F CA -0.067 57.986 58.000 0.088 0.000 1.147 168 F CB 0.679 39.719 39.000 0.068 0.000 1.294 168 F HN 0.539 nan 8.300 nan 0.000 0.583 169 A N 4.460 127.432 122.820 0.254 0.000 2.499 169 A HA 0.452 4.772 4.320 -0.000 0.000 0.280 169 A C -0.555 177.150 177.584 0.201 0.000 1.135 169 A CA -1.059 51.189 52.037 0.351 0.000 0.744 169 A CB 0.653 19.752 19.000 0.166 0.000 1.213 169 A HN 0.398 nan 8.150 nan 0.000 0.434 170 K N 1.240 121.737 120.400 0.162 0.000 2.349 170 K HA 0.382 4.702 4.320 -0.000 0.000 0.288 170 K C 1.041 177.693 176.600 0.086 0.000 1.058 170 K CA 0.749 57.095 56.287 0.099 0.000 0.953 170 K CB 0.909 33.446 32.500 0.060 0.000 0.997 170 K HN 1.722 nan 8.250 nan 0.000 0.477 171 G N 3.008 111.848 108.800 0.067 0.000 2.198 171 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 171 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 171 G C 0.195 175.125 174.900 0.050 0.000 1.025 171 G CA -0.441 44.690 45.100 0.051 0.000 0.769 171 G HN 0.489 nan 8.290 nan 0.000 0.507 172 I N 1.042 121.644 120.570 0.053 0.000 2.598 172 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 172 I C -1.477 174.655 176.117 0.025 0.000 1.140 172 I CA -2.904 58.415 61.300 0.032 0.000 1.420 172 I CB 0.177 38.175 38.000 -0.003 0.000 1.387 172 I HN -0.070 nan 8.210 nan 0.000 0.553 173 P HA 0.096 nan 4.420 nan 0.000 0.267 173 P C 0.832 178.146 177.300 0.024 0.000 1.205 173 P CA -0.262 62.850 63.100 0.020 0.000 0.765 173 P CB 0.613 32.322 31.700 0.016 0.000 0.828 174 K N 2.719 123.138 120.400 0.031 0.000 2.144 174 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 174 K C 1.640 178.270 176.600 0.050 0.000 1.047 174 K CA 1.636 57.951 56.287 0.047 0.000 0.927 174 K CB 0.048 32.566 32.500 0.030 0.000 0.716 174 K HN 0.486 nan 8.250 nan 0.000 0.454 175 Q N -0.254 119.564 119.800 0.029 0.000 2.224 175 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 175 Q C 1.281 177.288 176.000 0.011 0.000 0.970 175 Q CA 0.987 56.804 55.803 0.023 0.000 0.865 175 Q CB -0.238 28.508 28.738 0.014 0.000 0.922 175 Q HN 0.379 nan 8.270 nan 0.000 0.445 176 N N 0.448 119.149 118.700 0.001 0.000 2.446 176 N HA 0.023 4.763 4.740 -0.000 0.000 0.179 176 N C 0.040 175.521 175.510 -0.050 0.000 1.054 176 N CA 0.160 53.196 53.050 -0.023 0.000 0.905 176 N CB 0.431 38.903 38.487 -0.026 0.000 0.973 176 N HN -0.014 nan 8.380 nan 0.000 0.448 177 V N 2.035 121.929 119.914 -0.035 0.000 2.427 177 V HA 0.105 4.225 4.120 -0.000 0.000 0.268 177 V C 0.295 176.340 176.094 -0.083 0.000 1.046 177 V CA -0.550 61.703 62.300 -0.080 0.000 0.970 177 V CB 0.533 32.326 31.823 -0.050 0.000 1.001 177 V HN 0.207 nan 8.190 nan 0.000 0.476 178 N N 5.770 124.385 118.700 -0.141 0.000 2.518 178 N HA 0.527 5.267 4.740 -0.000 0.000 0.254 178 N C -1.243 174.118 175.510 -0.249 0.000 0.979 178 N CA -0.516 52.451 53.050 -0.139 0.000 0.930 178 N CB 0.958 39.390 38.487 -0.090 0.000 1.152 178 N HN 0.582 nan 8.380 nan 0.000 0.505 179 I N 2.654 123.016 120.570 -0.348 0.000 2.436 179 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 179 I C -0.747 175.085 176.117 -0.475 0.000 1.010 179 I CA -0.717 60.263 61.300 -0.533 0.000 1.098 179 I CB 1.728 39.156 38.000 -0.953 0.000 1.266 179 I HN 0.342 nan 8.210 nan 0.000 0.434 180 D N 5.780 125.873 120.400 -0.513 0.000 2.419 180 D HA 0.535 5.175 4.640 -0.000 0.000 0.234 180 D C -1.119 174.819 176.300 -0.602 0.000 1.014 180 D CA -0.276 53.485 54.000 -0.399 0.000 0.919 180 D CB 2.767 43.470 40.800 -0.161 0.000 1.366 180 D HN 0.081 nan 8.370 nan 0.000 0.490 181 F N -0.079 119.873 119.950 0.003 0.000 2.546 181 F HA 0.615 5.142 4.527 0.000 0.000 0.320 181 F C 0.914 176.718 175.800 0.008 0.000 1.076 181 F CA -0.591 57.414 58.000 0.008 0.000 0.928 181 F CB 2.366 41.379 39.000 0.021 0.000 1.189 181 F HN 0.296 nan 8.300 nan 0.000 0.465 182 G N 0.145 109.065 108.800 0.199 0.000 2.730 182 G HA2 0.305 4.265 3.960 -0.000 0.000 0.289 182 G HA3 0.305 4.265 3.960 -0.000 0.000 0.289 182 G C 0.043 175.002 174.900 0.098 0.000 1.341 182 G CA -0.530 44.636 45.100 0.110 0.000 0.932 182 G HN 0.676 nan 8.290 nan 0.000 0.481 183 E N -1.007 119.226 120.200 0.055 0.000 2.160 183 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 183 E C 1.381 178.001 176.600 0.033 0.000 0.991 183 E CA 1.403 57.825 56.400 0.037 0.000 0.810 183 E CB 0.137 29.844 29.700 0.012 0.000 0.742 183 E HN 0.486 nan 8.360 nan 0.000 0.466 184 Q N 0.133 119.945 119.800 0.020 0.000 2.023 184 Q HA 0.248 4.588 4.340 -0.000 0.000 0.221 184 Q C -0.534 175.471 176.000 0.009 0.000 0.806 184 Q CA -0.231 55.568 55.803 -0.007 0.000 1.052 184 Q CB 0.700 29.393 28.738 -0.075 0.000 1.229 184 Q HN 0.268 nan 8.270 nan 0.000 0.440 185 I N -2.345 118.251 120.570 0.043 0.000 2.892 185 I HA 0.721 4.891 4.170 -0.000 0.000 0.306 185 I C -1.454 174.704 176.117 0.069 0.000 1.078 185 I CA -1.549 59.773 61.300 0.036 0.000 1.032 185 I CB 1.910 39.914 38.000 0.006 0.000 1.229 185 I HN -0.035 nan 8.210 nan 0.000 0.435 186 L N 2.884 124.124 121.223 0.028 0.000 2.401 186 L HA 0.739 5.079 4.340 -0.000 0.000 0.266 186 L C -0.910 175.896 176.870 -0.107 0.000 0.991 186 L CA -0.022 54.804 54.840 -0.024 0.000 0.818 186 L CB 2.170 44.248 42.059 0.031 0.000 1.321 186 L HN 0.806 nan 8.230 nan 0.000 0.413 187 S N 3.825 119.399 115.700 -0.209 0.000 2.779 187 S HA 0.765 5.235 4.470 -0.000 0.000 0.293 187 S C -1.485 172.966 174.600 -0.250 0.000 1.150 187 S CA -0.479 57.611 58.200 -0.183 0.000 1.057 187 S CB 1.062 64.176 63.200 -0.143 0.000 1.021 187 S HN 0.540 nan 8.310 nan 0.000 0.485 188 V N 5.267 125.067 119.914 -0.191 0.000 2.384 188 V HA 0.594 4.714 4.120 -0.000 0.000 0.287 188 V C -0.561 175.450 176.094 -0.139 0.000 1.020 188 V CA -0.621 61.561 62.300 -0.196 0.000 0.850 188 V CB 1.634 33.383 31.823 -0.124 0.000 0.987 188 V HN 0.745 nan 8.190 nan 0.000 0.436 189 V N 6.569 126.384 119.914 -0.166 0.000 2.380 189 V HA 0.388 4.508 4.120 -0.000 0.000 0.272 189 V C -0.053 175.928 176.094 -0.187 0.000 1.011 189 V CA -0.362 61.820 62.300 -0.195 0.000 0.826 189 V CB 1.322 33.043 31.823 -0.171 0.000 1.040 189 V HN 0.815 nan 8.190 nan 0.000 0.441 190 I N 0.471 120.944 120.570 -0.161 0.000 2.428 190 I HA 0.623 4.793 4.170 -0.000 0.000 0.289 190 I C -0.003 176.007 176.117 -0.179 0.000 1.019 190 I CA -0.116 61.070 61.300 -0.191 0.000 1.351 190 I CB 1.490 39.302 38.000 -0.313 0.000 1.412 190 I HN 0.659 nan 8.210 nan 0.000 0.513 191 E N 5.614 125.738 120.200 -0.126 0.000 2.167 191 E HA 0.398 4.748 4.350 -0.000 0.000 0.284 191 E C -1.312 175.263 176.600 -0.041 0.000 1.016 191 E CA -0.687 55.659 56.400 -0.090 0.000 0.817 191 E CB 1.546 31.209 29.700 -0.060 0.000 1.080 191 E HN 0.633 nan 8.360 nan 0.000 0.397 192 V N 7.421 127.327 119.914 -0.014 0.000 2.407 192 V HA 0.163 4.283 4.120 -0.000 0.000 0.278 192 V C -1.613 174.502 176.094 0.033 0.000 1.037 192 V CA -1.358 60.970 62.300 0.046 0.000 0.900 192 V CB 1.242 33.128 31.823 0.105 0.000 0.983 192 V HN 0.797 nan 8.190 nan 0.000 0.459 193 P HA -0.055 nan 4.420 nan 0.000 0.215 193 P C 1.618 178.934 177.300 0.028 0.000 1.157 193 P CA 1.415 64.531 63.100 0.026 0.000 0.863 193 P CB 0.177 31.893 31.700 0.026 0.000 0.787 194 G N 0.147 108.967 108.800 0.034 0.000 2.484 194 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 194 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 194 G C 0.901 175.822 174.900 0.035 0.000 1.219 194 G CA 0.863 45.982 45.100 0.032 0.000 0.791 194 G HN 0.362 nan 8.290 nan 0.000 0.550 195 E N 0.660 120.887 120.200 0.045 0.000 2.678 195 E HA 0.222 4.572 4.350 -0.000 0.000 0.204 195 E C -0.950 175.682 176.600 0.053 0.000 0.743 195 E CA -0.754 55.676 56.400 0.050 0.000 1.082 195 E CB -0.333 29.402 29.700 0.058 0.000 1.721 195 E HN 0.075 nan 8.360 nan 0.000 0.390 196 D N 0.646 121.088 120.400 0.069 0.000 2.400 196 D HA 0.311 4.951 4.640 -0.000 0.000 0.238 196 D C 0.044 176.357 176.300 0.022 0.000 1.157 196 D CA 0.250 54.298 54.000 0.079 0.000 0.889 196 D CB 0.446 41.333 40.800 0.145 0.000 1.199 196 D HN 0.586 nan 8.370 nan 0.000 0.436 197 A N 1.310 124.073 122.820 -0.095 0.000 2.429 197 A HA 0.106 4.426 4.320 -0.000 0.000 0.242 197 A C -0.433 176.911 177.584 -0.400 0.000 1.088 197 A CA -0.085 51.764 52.037 -0.313 0.000 0.784 197 A CB -0.087 18.578 19.000 -0.558 0.000 1.038 197 A HN 0.578 nan 8.150 nan 0.000 0.501 198 Y N 0.428 120.458 120.300 -0.450 0.000 2.313 198 Y HA 0.535 5.085 4.550 -0.000 0.000 0.332 198 Y C -1.253 174.352 175.900 -0.491 0.000 1.071 198 Y CA -0.192 57.713 58.100 -0.325 0.000 1.169 198 Y CB 0.560 38.838 38.460 -0.303 0.000 1.192 198 Y HN 0.503 nan 8.280 nan 0.000 0.487 199 Y N 6.638 126.535 120.300 -0.671 0.000 2.364 199 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 199 Y C -1.116 174.293 175.900 -0.819 0.000 0.975 199 Y CA -1.143 56.636 58.100 -0.536 0.000 1.089 199 Y CB 1.679 39.965 38.460 -0.291 0.000 1.192 199 Y HN 0.587 nan 8.280 nan 0.000 0.454 200 L N 4.280 125.270 121.223 -0.387 0.000 2.401 200 L HA 0.488 4.828 4.340 -0.000 0.000 0.263 200 L C -1.082 175.696 176.870 -0.153 0.000 1.004 200 L CA -0.420 54.257 54.840 -0.272 0.000 0.881 200 L CB 1.150 43.117 42.059 -0.152 0.000 1.219 200 L HN 0.726 nan 8.230 nan 0.000 0.441 201 Q N 5.859 125.590 119.800 -0.115 0.000 2.928 201 Q HA 0.369 4.709 4.340 -0.000 0.000 0.353 201 Q C -2.328 173.633 176.000 -0.065 0.000 0.870 201 Q CA -1.474 54.279 55.803 -0.083 0.000 0.963 201 Q CB 0.974 29.673 28.738 -0.065 0.000 1.419 201 Q HN 0.516 nan 8.270 nan 0.000 0.396 202 P HA 0.087 nan 4.420 nan 0.000 0.272 202 P C -0.628 176.666 177.300 -0.009 0.000 1.230 202 P CA -0.283 62.802 63.100 -0.025 0.000 0.788 202 P CB 0.981 32.672 31.700 -0.014 0.000 0.949 203 R N 1.397 121.899 120.500 0.004 0.000 2.202 203 R HA 0.389 4.729 4.340 -0.000 0.000 0.334 203 R C 0.217 176.523 176.300 0.009 0.000 1.036 203 R CA -0.709 55.395 56.100 0.006 0.000 0.878 203 R CB 0.207 30.519 30.300 0.020 0.000 1.067 203 R HN 0.446 nan 8.270 nan 0.000 0.457 204 L N 3.255 124.473 121.223 -0.009 0.000 2.467 204 L HA 0.011 4.351 4.340 -0.000 0.000 0.270 204 L C 1.762 178.523 176.870 -0.182 0.000 1.205 204 L CA 0.173 54.996 54.840 -0.029 0.000 0.828 204 L CB 0.250 42.342 42.059 0.054 0.000 1.101 204 L HN 0.671 nan 8.230 nan 0.000 0.479 205 F N 1.173 120.794 119.950 -0.548 0.000 2.000 205 F HA -0.154 4.374 4.527 0.000 0.000 0.296 205 F C 1.536 176.723 175.800 -1.021 0.000 1.159 205 F CA 1.043 58.607 58.000 -0.726 0.000 1.183 205 F CB 0.058 38.540 39.000 -0.863 0.000 0.959 205 F HN 0.571 nan 8.300 nan 0.000 0.490 206 G N 0.102 107.810 108.800 -1.820 0.000 2.535 206 G HA2 0.329 4.289 3.960 -0.000 0.000 0.303 206 G HA3 0.329 4.289 3.960 -0.000 0.000 0.303 206 G C -1.243 173.398 174.900 -0.432 0.000 1.237 206 G CA -0.735 43.666 45.100 -1.165 0.000 0.986 206 G HN 0.152 nan 8.290 nan 0.000 0.494 207 K N -0.669 119.650 120.400 -0.135 0.000 2.090 207 K HA 0.566 4.886 4.320 -0.000 0.000 0.249 207 K C -0.070 176.617 176.600 0.146 0.000 0.995 207 K CA -0.297 55.988 56.287 -0.002 0.000 0.914 207 K CB 1.773 34.253 32.500 -0.032 0.000 1.057 207 K HN 0.566 nan 8.250 nan 0.000 0.462 208 I N -2.492 118.147 120.570 0.115 0.000 3.264 208 I HA 0.466 4.636 4.170 -0.000 0.000 0.315 208 I C -0.814 175.323 176.117 0.034 0.000 1.154 208 I CA -1.284 60.080 61.300 0.106 0.000 0.962 208 I CB 1.747 39.830 38.000 0.137 0.000 1.265 208 I HN 0.309 nan 8.210 nan 0.000 0.463 209 I N 2.337 122.900 120.570 -0.012 0.000 2.347 209 I HA 0.298 4.468 4.170 -0.000 0.000 0.283 209 I C -2.031 174.036 176.117 -0.083 0.000 1.058 209 I CA -1.783 59.495 61.300 -0.036 0.000 1.202 209 I CB 0.621 38.594 38.000 -0.044 0.000 1.386 209 I HN 0.398 nan 8.210 nan 0.000 0.475 210 P HA -0.126 nan 4.420 nan 0.000 0.218 210 P C 0.921 178.151 177.300 -0.117 0.000 1.149 210 P CA 1.249 64.307 63.100 -0.070 0.000 0.817 210 P CB 0.244 31.984 31.700 0.067 0.000 0.785 211 D N -0.548 119.814 120.400 -0.063 0.000 2.269 211 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 211 D C 1.388 177.632 176.300 -0.093 0.000 0.963 211 D CA 0.885 54.853 54.000 -0.053 0.000 0.864 211 D CB -0.502 40.283 40.800 -0.024 0.000 0.936 211 D HN 0.202 nan 8.370 nan 0.000 0.505 212 K N 0.181 120.507 120.400 -0.123 0.000 2.426 212 K HA 0.085 4.405 4.320 -0.000 0.000 0.193 212 K C 0.478 176.955 176.600 -0.204 0.000 1.028 212 K CA -0.102 56.108 56.287 -0.129 0.000 1.047 212 K CB 0.066 32.506 32.500 -0.101 0.000 0.821 212 K HN 0.177 nan 8.250 nan 0.000 0.513 213 C N 2.766 121.849 119.300 -0.361 0.000 2.593 213 C HA 0.257 4.717 4.460 -0.000 0.000 0.409 213 C C 0.695 175.442 174.990 -0.404 0.000 1.304 213 C CA -0.519 58.136 59.018 -0.604 0.000 2.007 213 C CB -0.000 26.848 27.740 -1.487 0.000 2.614 213 C HN 0.214 nan 8.230 nan 0.000 0.585 214 K N 1.740 122.025 120.400 -0.192 0.000 2.395 214 K HA 0.675 4.995 4.320 -0.000 0.000 0.245 214 K C -0.893 175.837 176.600 0.216 0.000 1.017 214 K CA -0.429 55.859 56.287 0.001 0.000 0.852 214 K CB 2.032 34.507 32.500 -0.043 0.000 1.311 214 K HN 0.852 nan 8.250 nan 0.000 0.452 215 Y N -2.240 118.115 120.300 0.091 0.000 2.689 215 Y HA 0.626 5.176 4.550 -0.000 0.000 0.333 215 Y C -1.481 174.442 175.900 0.040 0.000 1.208 215 Y CA -0.995 57.155 58.100 0.084 0.000 1.055 215 Y CB 1.830 40.372 38.460 0.138 0.000 1.304 215 Y HN 0.592 nan 8.280 nan 0.000 0.455 216 E N 1.623 121.908 120.200 0.142 0.000 2.311 216 E HA 0.550 4.900 4.350 -0.000 0.000 0.281 216 E C -2.158 174.509 176.600 0.110 0.000 0.905 216 E CA -0.819 55.583 56.400 0.003 0.000 0.778 216 E CB 2.577 32.275 29.700 -0.004 0.000 1.240 216 E HN 0.694 nan 8.360 nan 0.000 0.410 217 V N 6.154 126.117 119.914 0.081 0.000 2.509 217 V HA 0.275 4.395 4.120 -0.000 0.000 0.284 217 V C 0.716 176.837 176.094 0.044 0.000 1.047 217 V CA -0.093 62.261 62.300 0.091 0.000 0.952 217 V CB 1.390 33.274 31.823 0.103 0.000 0.988 217 V HN 0.799 nan 8.190 nan 0.000 0.469 218 L N 3.494 124.741 121.223 0.040 0.000 3.174 218 L HA 0.165 4.505 4.340 -0.000 0.000 0.283 218 L C 1.294 178.187 176.870 0.037 0.000 1.187 218 L CA 0.895 55.755 54.840 0.033 0.000 1.018 218 L CB 0.876 42.955 42.059 0.033 0.000 1.433 218 L HN 0.989 nan 8.230 nan 0.000 0.593 219 S N -1.325 114.400 115.700 0.042 0.000 1.670 219 S HA -0.227 4.243 4.470 -0.000 0.000 0.245 219 S C 1.026 175.663 174.600 0.061 0.000 0.926 219 S CA 1.232 59.459 58.200 0.046 0.000 1.287 219 S CB -1.561 61.662 63.200 0.038 0.000 1.553 219 S HN 0.313 nan 8.310 nan 0.000 0.527 220 T N 0.446 115.044 114.554 0.072 0.000 2.999 220 T HA 0.537 4.887 4.350 -0.000 0.000 0.247 220 T C 0.274 175.054 174.700 0.133 0.000 1.012 220 T CA 0.719 62.885 62.100 0.108 0.000 1.048 220 T CB 0.233 69.175 68.868 0.122 0.000 1.020 220 T HN 1.056 nan 8.240 nan 0.000 0.478 221 K N 0.542 120.981 120.400 0.065 0.000 2.578 221 K HA 0.698 5.018 4.320 -0.000 0.000 0.287 221 K C -1.997 174.582 176.600 -0.035 0.000 1.010 221 K CA -0.899 55.373 56.287 -0.025 0.000 0.889 221 K CB 1.097 33.504 32.500 -0.156 0.000 1.514 221 K HN 0.018 nan 8.250 nan 0.000 0.424 222 I N 1.210 121.729 120.570 -0.084 0.000 2.382 222 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 222 I C -0.607 175.486 176.117 -0.039 0.000 1.002 222 I CA -0.604 60.680 61.300 -0.027 0.000 1.135 222 I CB 1.746 39.719 38.000 -0.046 0.000 1.288 222 I HN 0.509 nan 8.210 nan 0.000 0.448 223 E N 6.710 126.924 120.200 0.022 0.000 2.216 223 E HA 0.570 4.920 4.350 -0.000 0.000 0.279 223 E C -0.901 175.754 176.600 0.092 0.000 0.997 223 E CA -0.587 55.825 56.400 0.021 0.000 0.817 223 E CB 2.199 31.917 29.700 0.030 0.000 1.096 223 E HN 0.458 nan 8.360 nan 0.000 0.393 224 I N 2.880 123.486 120.570 0.060 0.000 2.439 224 I HA 0.214 4.384 4.170 -0.000 0.000 0.283 224 I C -0.719 175.425 176.117 0.045 0.000 1.023 224 I CA -0.726 60.654 61.300 0.133 0.000 1.100 224 I CB 1.464 39.537 38.000 0.121 0.000 1.238 224 I HN 0.444 nan 8.210 nan 0.000 0.445 225 C N 7.381 126.701 119.300 0.033 0.000 2.227 225 C HA 0.406 4.866 4.460 -0.000 0.000 0.333 225 C C 0.535 175.464 174.990 -0.102 0.000 1.145 225 C CA -0.518 58.462 59.018 -0.063 0.000 1.643 225 C CB -0.753 26.951 27.740 -0.059 0.000 2.185 225 C HN 0.540 nan 8.230 nan 0.000 0.497 226 L N 4.097 125.246 121.223 -0.123 0.000 2.281 226 L HA 0.407 4.747 4.340 -0.000 0.000 0.285 226 L C 0.775 177.535 176.870 -0.183 0.000 1.074 226 L CA -0.004 54.748 54.840 -0.148 0.000 0.817 226 L CB 0.613 42.611 42.059 -0.101 0.000 1.168 226 L HN 0.698 nan 8.230 nan 0.000 0.434 227 A N 4.831 127.551 122.820 -0.167 0.000 2.310 227 A HA 0.296 4.616 4.320 -0.000 0.000 0.300 227 A C 0.082 177.621 177.584 -0.075 0.000 1.269 227 A CA -0.539 51.422 52.037 -0.127 0.000 0.909 227 A CB -0.079 18.850 19.000 -0.118 0.000 1.144 227 A HN 0.705 nan 8.150 nan 0.000 0.540 228 K N 1.820 122.168 120.400 -0.087 0.000 2.489 228 K HA 0.200 4.520 4.320 -0.000 0.000 0.278 228 K C 1.284 177.907 176.600 0.038 0.000 1.000 228 K CA 0.432 56.724 56.287 0.009 0.000 1.012 228 K CB 0.806 33.287 32.500 -0.031 0.000 0.903 228 K HN 0.751 nan 8.250 nan 0.000 0.485 229 A N 3.858 126.729 122.820 0.086 0.000 1.898 229 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 229 A C 0.186 177.790 177.584 0.033 0.000 1.183 229 A CA 1.154 53.217 52.037 0.042 0.000 0.622 229 A CB 0.120 19.143 19.000 0.039 0.000 0.824 229 A HN 0.714 nan 8.150 nan 0.000 0.444 230 D N -0.186 120.247 120.400 0.056 0.000 2.362 230 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 230 D C -0.246 176.085 176.300 0.052 0.000 1.050 230 D CA -0.382 53.639 54.000 0.036 0.000 0.839 230 D CB 1.387 42.196 40.800 0.015 0.000 1.283 230 D HN 0.403 nan 8.370 nan 0.000 0.477 231 I N -0.141 120.446 120.570 0.028 0.000 2.472 231 I HA 0.302 4.472 4.170 -0.000 0.000 0.305 231 I C -0.423 175.716 176.117 0.036 0.000 1.196 231 I CA -0.149 61.166 61.300 0.025 0.000 1.613 231 I CB -0.593 37.414 38.000 0.012 0.000 1.501 231 I HN 0.128 nan 8.210 nan 0.000 0.754 232 I N 3.471 124.082 120.570 0.068 0.000 2.644 232 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 232 I C -0.282 175.925 176.117 0.150 0.000 1.180 232 I CA -0.063 61.280 61.300 0.072 0.000 1.040 232 I CB 2.412 40.424 38.000 0.020 0.000 1.255 232 I HN 0.244 nan 8.210 nan 0.000 0.422 233 T N 7.494 122.126 114.554 0.129 0.000 2.799 233 T HA 0.205 4.555 4.350 -0.000 0.000 0.296 233 T C -0.779 174.104 174.700 0.305 0.000 0.947 233 T CA 0.414 62.627 62.100 0.189 0.000 1.141 233 T CB -0.208 68.747 68.868 0.146 0.000 0.891 233 T HN 0.400 nan 8.240 nan 0.000 0.533 234 W N 2.023 123.338 121.300 0.024 0.000 2.202 234 W HA 0.488 5.148 4.660 -0.000 0.000 0.332 234 W C 0.856 177.632 176.519 0.428 0.000 1.263 234 W CA -1.423 56.003 57.345 0.135 0.000 1.223 234 W CB 0.069 29.645 29.460 0.192 0.000 1.128 234 W HN 0.670 nan 8.180 nan 0.000 0.573 235 A N 1.498 124.910 122.820 0.986 0.000 2.390 235 A HA 0.465 4.785 4.320 -0.000 0.000 0.232 235 A C -0.021 177.770 177.584 0.344 0.000 1.233 235 A CA 0.545 52.898 52.037 0.527 0.000 0.907 235 A CB -0.349 18.890 19.000 0.397 0.000 0.967 235 A HN 0.489 nan 8.150 nan 0.000 0.512 236 S N -2.542 113.379 115.700 0.368 0.000 2.611 236 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 236 S C 0.026 174.650 174.600 0.040 0.000 1.131 236 S CA -0.177 58.147 58.200 0.206 0.000 0.826 236 S CB 0.344 63.528 63.200 -0.027 0.000 1.095 236 S HN 0.511 nan 8.310 nan 0.000 0.461 237 L N 1.372 122.481 121.223 -0.189 0.000 2.044 237 L HA 0.211 4.551 4.340 -0.000 0.000 0.205 237 L C 1.022 177.920 176.870 0.046 0.000 1.075 237 L CA 1.808 56.512 54.840 -0.227 0.000 0.747 237 L CB -0.850 41.109 42.059 -0.167 0.000 0.903 237 L HN 0.855 nan 8.230 nan 0.000 0.435 238 E N -1.185 119.023 120.200 0.013 0.000 2.561 238 E HA 0.185 4.535 4.350 -0.000 0.000 0.254 238 E C -0.845 175.710 176.600 -0.074 0.000 1.213 238 E CA -0.574 55.827 56.400 0.001 0.000 0.995 238 E CB 0.390 30.100 29.700 0.016 0.000 1.233 238 E HN 0.367 nan 8.360 nan 0.000 0.556 239 H N -0.982 117.985 119.070 -0.171 0.000 3.177 239 H HA 0.383 4.939 4.556 -0.000 0.000 0.314 239 H C -0.654 174.580 175.328 -0.156 0.000 1.059 239 H CA -0.262 55.644 56.048 -0.237 0.000 1.515 239 H CB 0.687 30.356 29.762 -0.155 0.000 1.672 239 H HN 0.596 nan 8.280 nan 0.000 0.514 240 G N 0.000 108.507 108.800 -0.488 0.000 5.446 240 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 240 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 240 G CA 0.000 44.883 45.100 -0.362 0.000 0.502 240 G HN 0.000 nan 8.290 nan 0.000 0.925