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 3d2q_1_C DATA FIRST_RESID 180 DATA SEQUENCE DRLEVCREYQ RGNCNRGEND CRFAHPADST MIDTNDNTVT VCMDYIKGRC DATA SEQUENCE SREKCKYFHP PAHLQA 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 180 D HA 0.000 nan 4.640 nan 0.000 0.175 180 D C 0.000 176.354 176.300 0.090 0.000 2.045 180 D CA 0.000 54.036 54.000 0.060 0.000 0.868 180 D CB 0.000 40.834 40.800 0.057 0.000 0.688 181 R N 1.863 122.413 120.500 0.084 0.000 2.686 181 R HA 0.663 5.005 4.340 0.003 0.000 0.283 181 R C -1.061 175.294 176.300 0.092 0.000 0.978 181 R CA -0.947 55.209 56.100 0.093 0.000 0.897 181 R CB 1.967 32.309 30.300 0.070 0.000 1.192 181 R HN 0.157 nan 8.270 nan 0.000 0.457 182 L N 1.570 122.851 121.223 0.096 0.000 2.386 182 L HA 0.353 4.695 4.340 0.003 0.000 0.271 182 L C -0.045 176.859 176.870 0.057 0.000 0.993 182 L CA -0.645 54.248 54.840 0.088 0.000 0.819 182 L CB 1.807 43.951 42.059 0.142 0.000 1.294 182 L HN 0.622 nan 8.230 nan 0.000 0.414 183 E N 1.615 121.884 120.200 0.114 0.000 2.344 183 E HA 0.256 4.608 4.350 0.003 0.000 0.270 183 E C -0.894 175.798 176.600 0.153 0.000 1.021 183 E CA -0.418 56.069 56.400 0.146 0.000 0.887 183 E CB 1.017 30.870 29.700 0.254 0.000 0.997 183 E HN 0.371 nan 8.360 nan 0.000 0.429 184 V N 5.031 124.975 119.914 0.050 0.000 2.614 184 V HA -0.061 4.061 4.120 0.003 0.000 0.291 184 V C 0.557 176.682 176.094 0.051 0.000 1.049 184 V CA -0.731 61.586 62.300 0.029 0.000 1.038 184 V CB 0.901 32.716 31.823 -0.014 0.000 0.980 184 V HN 0.875 nan 8.190 nan 0.000 0.481 185 C N 7.084 126.467 119.300 0.137 0.000 2.592 185 C HA 0.099 4.560 4.460 0.003 0.000 0.408 185 C C 2.146 177.129 174.990 -0.011 0.000 1.436 185 C CA -0.157 58.910 59.018 0.081 0.000 1.595 185 C CB -0.871 27.032 27.740 0.272 0.000 2.487 185 C HN 1.077 nan 8.230 nan 0.000 0.610 186 R N 3.011 123.430 120.500 -0.135 0.000 2.115 186 R HA -0.046 4.296 4.340 0.003 0.000 0.226 186 R C 1.373 177.631 176.300 -0.070 0.000 1.100 186 R CA 1.740 57.776 56.100 -0.106 0.000 0.980 186 R CB -0.158 30.055 30.300 -0.146 0.000 0.875 186 R HN 0.748 nan 8.270 nan 0.000 0.445 187 E N 0.632 120.806 120.200 -0.043 0.000 2.072 187 E HA -0.157 4.195 4.350 0.003 0.000 0.190 187 E C 1.599 178.177 176.600 -0.037 0.000 0.982 187 E CA 1.223 57.607 56.400 -0.026 0.000 0.803 187 E CB -0.466 29.241 29.700 0.012 0.000 0.755 187 E HN 0.394 nan 8.360 nan 0.000 0.453 188 Y N 1.685 121.879 120.300 -0.177 0.000 2.114 188 Y HA -0.337 4.215 4.550 0.002 0.000 0.282 188 Y C 2.359 178.139 175.900 -0.201 0.000 1.165 188 Y CA 2.314 60.234 58.100 -0.300 0.000 1.148 188 Y CB -0.216 37.818 38.460 -0.710 0.000 0.972 188 Y HN 0.067 nan 8.280 nan 0.000 0.504 189 Q N -0.206 119.467 119.800 -0.210 0.000 2.124 189 Q HA -0.241 4.100 4.340 0.003 0.000 0.202 189 Q C 2.120 177.982 176.000 -0.230 0.000 0.977 189 Q CA 1.517 57.172 55.803 -0.246 0.000 0.850 189 Q CB -0.187 28.496 28.738 -0.092 0.000 0.901 189 Q HN 0.272 nan 8.270 nan 0.000 0.429 190 R N -0.738 119.662 120.500 -0.168 0.000 2.339 190 R HA -0.000 4.342 4.340 0.003 0.000 0.199 190 R C 0.794 177.005 176.300 -0.149 0.000 1.018 190 R CA 1.215 57.237 56.100 -0.131 0.000 1.036 190 R CB -0.264 29.983 30.300 -0.089 0.000 0.899 190 R HN 0.453 nan 8.270 nan 0.000 0.473 191 G N -0.799 107.867 108.800 -0.224 0.000 2.184 191 G HA2 -0.259 3.703 3.960 0.003 0.000 0.206 191 G HA3 -0.259 3.703 3.960 0.003 0.000 0.206 191 G C -0.358 174.449 174.900 -0.156 0.000 0.995 191 G CA -0.004 44.965 45.100 -0.217 0.000 0.651 191 G HN 0.500 nan 8.290 nan 0.000 0.511 192 N N -0.491 118.141 118.700 -0.113 0.000 2.699 192 N HA 0.393 5.134 4.740 0.003 0.000 0.271 192 N C -0.924 174.591 175.510 0.009 0.000 1.216 192 N CA 0.258 53.286 53.050 -0.036 0.000 0.844 192 N CB 0.574 39.048 38.487 -0.023 0.000 1.462 192 N HN 0.588 nan 8.380 nan 0.000 0.555 193 C N 4.063 123.405 119.300 0.070 0.000 2.255 193 C HA 0.504 4.966 4.460 0.003 0.000 0.326 193 C C 1.211 176.289 174.990 0.147 0.000 1.258 193 C CA -0.436 58.662 59.018 0.134 0.000 1.676 193 C CB -0.953 26.921 27.740 0.223 0.000 2.314 193 C HN 0.824 nan 8.230 nan 0.000 0.509 194 N N 2.280 121.045 118.700 0.109 0.000 2.457 194 N HA 0.037 4.778 4.740 0.003 0.000 0.180 194 N C 1.775 177.342 175.510 0.096 0.000 1.050 194 N CA 0.779 53.882 53.050 0.088 0.000 0.906 194 N CB 0.092 38.615 38.487 0.060 0.000 0.968 194 N HN 0.682 nan 8.380 nan 0.000 0.445 195 R N 0.060 120.635 120.500 0.125 0.000 2.093 195 R HA 0.153 4.495 4.340 0.003 0.000 0.224 195 R C 0.698 177.051 176.300 0.089 0.000 1.101 195 R CA 0.686 56.847 56.100 0.101 0.000 0.979 195 R CB -0.044 30.326 30.300 0.116 0.000 0.877 195 R HN 0.176 nan 8.270 nan 0.000 0.441 196 G N 0.539 109.433 108.800 0.157 0.000 2.733 196 G HA2 -0.278 3.684 3.960 0.003 0.000 0.686 196 G HA3 -0.278 3.684 3.960 0.003 0.000 0.686 196 G C 0.107 174.982 174.900 -0.040 0.000 1.373 196 G CA -0.028 45.147 45.100 0.126 0.000 0.838 196 G HN 0.325 nan 8.290 nan 0.000 0.588 197 E N 0.176 120.292 120.200 -0.140 0.000 2.110 197 E HA -0.188 4.164 4.350 0.003 0.000 0.193 197 E C 2.248 178.768 176.600 -0.134 0.000 0.988 197 E CA 1.486 57.648 56.400 -0.397 0.000 0.804 197 E CB -0.088 29.492 29.700 -0.199 0.000 0.745 197 E HN 0.460 nan 8.360 nan 0.000 0.458 198 N N 0.584 119.234 118.700 -0.084 0.000 2.166 198 N HA -0.137 4.605 4.740 0.003 0.000 0.186 198 N C 0.914 176.197 175.510 -0.379 0.000 1.019 198 N CA 1.608 54.580 53.050 -0.130 0.000 0.856 198 N CB 0.103 38.537 38.487 -0.088 0.000 0.993 198 N HN 0.205 nan 8.380 nan 0.000 0.426 199 D N -1.278 118.982 120.400 -0.233 0.000 2.423 199 D HA 0.062 4.704 4.640 0.003 0.000 0.208 199 D C 0.005 176.236 176.300 -0.115 0.000 1.068 199 D CA -0.072 53.797 54.000 -0.219 0.000 0.860 199 D CB -0.079 40.660 40.800 -0.102 0.000 0.992 199 D HN 0.154 nan 8.370 nan 0.000 0.504 200 C N 1.762 121.038 119.300 -0.041 0.000 2.644 200 C HA 0.180 4.642 4.460 0.003 0.000 0.417 200 C C 1.787 176.870 174.990 0.154 0.000 1.304 200 C CA -0.298 58.768 59.018 0.081 0.000 2.035 200 C CB -0.134 27.634 27.740 0.047 0.000 2.673 200 C HN 0.219 nan 8.230 nan 0.000 0.602 201 R N 2.492 123.045 120.500 0.089 0.000 2.310 201 R HA 0.182 4.524 4.340 0.003 0.000 0.202 201 R C -0.712 175.301 176.300 -0.479 0.000 0.933 201 R CA 0.536 56.533 56.100 -0.171 0.000 1.054 201 R CB 0.124 30.225 30.300 -0.332 0.000 0.985 201 R HN 0.604 nan 8.270 nan 0.000 0.489 202 F N -0.575 119.430 119.950 0.090 0.000 2.631 202 F HA 0.525 5.053 4.527 0.003 0.000 0.328 202 F C 0.268 176.116 175.800 0.080 0.000 1.067 202 F CA -1.517 56.529 58.000 0.077 0.000 0.969 202 F CB 0.787 39.841 39.000 0.090 0.000 1.332 202 F HN -0.207 nan 8.300 nan 0.000 0.490 203 A N -0.186 122.769 122.820 0.226 0.000 2.388 203 A HA 0.339 4.661 4.320 0.003 0.000 0.257 203 A C -0.770 176.837 177.584 0.039 0.000 1.095 203 A CA -0.228 51.828 52.037 0.032 0.000 0.791 203 A CB -0.207 18.569 19.000 -0.375 0.000 1.029 203 A HN 0.886 nan 8.150 nan 0.000 0.489 204 H N 3.184 122.068 119.070 -0.311 0.000 2.360 204 H HA 0.226 4.783 4.556 0.002 0.000 0.233 204 H C -2.345 172.733 175.328 -0.416 0.000 1.473 204 H CA -1.701 53.856 56.048 -0.818 0.000 1.352 204 H CB 0.499 29.719 29.762 -0.902 0.000 1.493 204 H HN 0.575 nan 8.280 nan 0.000 0.533 205 P HA 0.102 nan 4.420 nan 0.000 0.274 205 P C 0.103 177.498 177.300 0.158 0.000 1.231 205 P CA -0.410 62.663 63.100 -0.046 0.000 0.790 205 P CB 1.199 32.743 31.700 -0.261 0.000 0.951 206 A N 2.113 125.025 122.820 0.152 0.000 2.520 206 A HA -0.006 4.316 4.320 0.003 0.000 0.235 206 A C 1.142 178.772 177.584 0.077 0.000 1.065 206 A CA 0.138 52.246 52.037 0.118 0.000 0.764 206 A CB -0.453 18.581 19.000 0.056 0.000 1.002 206 A HN 0.514 nan 8.150 nan 0.000 0.502 207 D N 0.906 121.339 120.400 0.055 0.000 2.263 207 D HA -0.115 4.527 4.640 0.003 0.000 0.208 207 D C 2.099 178.388 176.300 -0.018 0.000 0.971 207 D CA 1.893 55.895 54.000 0.004 0.000 0.867 207 D CB -0.086 40.700 40.800 -0.025 0.000 0.929 207 D HN 0.647 nan 8.370 nan 0.000 0.492 208 S N -0.644 115.045 115.700 -0.019 0.000 2.562 208 S HA -0.032 4.439 4.470 0.003 0.000 0.221 208 S C 1.037 175.598 174.600 -0.065 0.000 0.975 208 S CA -0.041 58.135 58.200 -0.040 0.000 0.918 208 S CB -0.564 62.613 63.200 -0.039 0.000 0.772 208 S HN 0.220 nan 8.310 nan 0.000 0.531 209 T N 1.002 115.521 114.554 -0.058 0.000 2.794 209 T HA 0.566 4.918 4.350 0.003 0.000 0.296 209 T C -0.272 174.376 174.700 -0.087 0.000 0.949 209 T CA -0.716 61.327 62.100 -0.094 0.000 1.101 209 T CB 0.605 69.445 68.868 -0.046 0.000 0.905 209 T HN 0.142 nan 8.240 nan 0.000 0.516 210 M N 4.223 123.754 119.600 -0.115 0.000 2.219 210 M HA 0.394 4.876 4.480 0.003 0.000 0.353 210 M C -0.823 175.445 176.300 -0.054 0.000 1.304 210 M CA -0.964 54.290 55.300 -0.077 0.000 1.115 210 M CB -0.393 32.162 32.600 -0.075 0.000 1.664 210 M HN 0.645 nan 8.290 nan 0.000 0.459 211 I N 4.092 124.637 120.570 -0.042 0.000 2.331 211 I HA 0.192 4.364 4.170 0.003 0.000 0.292 211 I C -0.027 176.080 176.117 -0.018 0.000 0.998 211 I CA -0.738 60.542 61.300 -0.033 0.000 1.267 211 I CB 1.144 39.122 38.000 -0.038 0.000 1.386 211 I HN 0.540 nan 8.210 nan 0.000 0.476 212 D N 4.804 125.201 120.400 -0.005 0.000 2.358 212 D HA -0.013 4.629 4.640 0.003 0.000 0.258 212 D C 1.403 177.702 176.300 -0.002 0.000 1.223 212 D CA 0.014 54.017 54.000 0.004 0.000 0.886 212 D CB 1.237 42.047 40.800 0.018 0.000 1.120 212 D HN 0.711 nan 8.370 nan 0.000 0.482 213 T N 1.257 115.808 114.554 -0.005 0.000 2.962 213 T HA -0.133 4.219 4.350 0.003 0.000 0.270 213 T C 1.493 176.190 174.700 -0.005 0.000 1.088 213 T CA 0.529 62.624 62.100 -0.009 0.000 1.127 213 T CB 0.055 68.917 68.868 -0.010 0.000 0.883 213 T HN 0.264 nan 8.240 nan 0.000 0.493 214 N N 2.666 121.366 118.700 0.001 0.000 2.058 214 N HA -0.096 4.646 4.740 0.003 0.000 0.191 214 N C 1.138 176.651 175.510 0.005 0.000 1.037 214 N CA 1.924 54.976 53.050 0.004 0.000 0.848 214 N CB -0.181 38.312 38.487 0.009 0.000 1.021 214 N HN 0.801 nan 8.380 nan 0.000 0.422 215 D N -2.046 118.359 120.400 0.008 0.000 2.503 215 D HA 0.084 4.726 4.640 0.003 0.000 0.218 215 D C -0.681 175.625 176.300 0.010 0.000 1.183 215 D CA -0.347 53.660 54.000 0.012 0.000 0.827 215 D CB -0.988 39.825 40.800 0.022 0.000 1.034 215 D HN 0.074 nan 8.370 nan 0.000 0.510 216 N N 0.234 118.935 118.700 0.000 0.000 2.738 216 N HA -0.169 4.573 4.740 0.003 0.000 0.249 216 N C -0.789 174.720 175.510 -0.003 0.000 1.047 216 N CA 1.174 54.219 53.050 -0.008 0.000 0.707 216 N CB -1.626 36.850 38.487 -0.019 0.000 0.937 216 N HN 0.595 nan 8.380 nan 0.000 0.545 217 T N -3.503 111.052 114.554 0.001 0.000 2.932 217 T HA 0.776 5.127 4.350 0.003 0.000 0.289 217 T C 0.179 174.871 174.700 -0.015 0.000 1.039 217 T CA -0.646 61.456 62.100 0.003 0.000 1.024 217 T CB 2.260 71.145 68.868 0.030 0.000 1.090 217 T HN 0.287 nan 8.240 nan 0.000 0.496 218 V N -1.007 118.884 119.914 -0.037 0.000 2.769 218 V HA 0.760 4.882 4.120 0.003 0.000 0.312 218 V C -0.012 176.136 176.094 0.089 0.000 1.058 218 V CA -0.862 61.426 62.300 -0.021 0.000 0.952 218 V CB 1.364 33.086 31.823 -0.167 0.000 1.019 218 V HN 1.038 nan 8.190 nan 0.000 0.445 219 T N 2.950 117.603 114.554 0.164 0.000 2.817 219 T HA 0.517 4.869 4.350 0.003 0.000 0.293 219 T C 0.054 174.956 174.700 0.338 0.000 0.964 219 T CA -0.181 62.060 62.100 0.235 0.000 1.085 219 T CB 1.343 70.376 68.868 0.276 0.000 0.921 219 T HN 0.647 nan 8.240 nan 0.000 0.502 220 V N 2.380 122.458 119.914 0.273 0.000 2.732 220 V HA 0.126 4.248 4.120 0.003 0.000 0.297 220 V C 0.903 177.127 176.094 0.218 0.000 1.060 220 V CA -0.866 61.603 62.300 0.282 0.000 1.038 220 V CB 1.277 33.219 31.823 0.200 0.000 1.003 220 V HN 1.108 nan 8.190 nan 0.000 0.481 221 C N 7.180 126.627 119.300 0.245 0.000 2.610 221 C HA 0.152 4.614 4.460 0.003 0.000 0.382 221 C C 1.761 176.801 174.990 0.084 0.000 1.287 221 C CA -0.611 58.514 59.018 0.178 0.000 1.640 221 C CB -1.008 26.918 27.740 0.310 0.000 2.335 221 C HN 0.863 nan 8.230 nan 0.000 0.577 222 M N 3.156 122.764 119.600 0.013 0.000 2.229 222 M HA -0.038 4.443 4.480 0.003 0.000 0.264 222 M C 1.739 178.029 176.300 -0.018 0.000 1.063 222 M CA 1.501 56.797 55.300 -0.006 0.000 1.114 222 M CB -1.102 31.482 32.600 -0.028 0.000 1.387 222 M HN 0.665 nan 8.290 nan 0.000 0.420 223 D N -0.391 120.002 120.400 -0.011 0.000 2.123 223 D HA -0.203 4.438 4.640 0.003 0.000 0.196 223 D C 1.902 178.173 176.300 -0.049 0.000 0.992 223 D CA 1.209 55.197 54.000 -0.019 0.000 0.833 223 D CB -0.404 40.402 40.800 0.009 0.000 0.954 223 D HN 0.404 nan 8.370 nan 0.000 0.455 224 Y N 1.298 121.477 120.300 -0.201 0.000 2.224 224 Y HA -0.186 4.365 4.550 0.003 0.000 0.289 224 Y C 2.064 177.826 175.900 -0.231 0.000 1.146 224 Y CA 0.978 58.870 58.100 -0.347 0.000 1.182 224 Y CB -0.161 37.845 38.460 -0.755 0.000 0.983 224 Y HN -0.100 nan 8.280 nan 0.000 0.524 225 I N 0.551 121.034 120.570 -0.146 0.000 2.315 225 I HA -0.303 3.869 4.170 0.003 0.000 0.251 225 I C 1.622 177.615 176.117 -0.206 0.000 1.125 225 I CA 1.656 62.858 61.300 -0.163 0.000 1.392 225 I CB -1.098 36.866 38.000 -0.060 0.000 1.065 225 I HN 0.304 nan 8.210 nan 0.000 0.424 226 K N -0.026 120.265 120.400 -0.182 0.000 2.373 226 K HA 0.303 4.625 4.320 0.003 0.000 0.202 226 K C 1.098 177.594 176.600 -0.175 0.000 1.025 226 K CA 0.540 56.739 56.287 -0.147 0.000 1.115 226 K CB 0.541 32.986 32.500 -0.093 0.000 0.858 226 K HN 0.344 nan 8.250 nan 0.000 0.525 227 G N 2.472 111.108 108.800 -0.273 0.000 2.160 227 G HA2 -0.300 3.662 3.960 0.003 0.000 0.251 227 G HA3 -0.300 3.662 3.960 0.003 0.000 0.251 227 G C 0.444 175.258 174.900 -0.144 0.000 1.008 227 G CA 0.058 45.004 45.100 -0.257 0.000 0.724 227 G HN 0.348 nan 8.290 nan 0.000 0.514 228 R N -1.078 119.356 120.500 -0.109 0.000 2.577 228 R HA 0.257 4.599 4.340 0.003 0.000 0.344 228 R C 0.634 176.931 176.300 -0.004 0.000 1.037 228 R CA 0.120 56.192 56.100 -0.047 0.000 1.102 228 R CB 0.473 30.748 30.300 -0.042 0.000 1.313 228 R HN 0.387 nan 8.270 nan 0.000 0.561 229 C N 2.399 121.710 119.300 0.019 0.000 2.281 229 C HA 0.245 4.707 4.460 0.003 0.000 0.336 229 C C 1.658 176.719 174.990 0.119 0.000 1.217 229 C CA -0.274 58.802 59.018 0.096 0.000 1.730 229 C CB -0.154 27.682 27.740 0.160 0.000 2.338 229 C HN 0.539 nan 8.230 nan 0.000 0.521 230 S N 4.645 120.401 115.700 0.092 0.000 2.593 230 S HA 0.210 4.682 4.470 0.003 0.000 0.236 230 S C 0.391 175.041 174.600 0.084 0.000 0.991 230 S CA -0.326 57.922 58.200 0.082 0.000 0.963 230 S CB -0.204 63.026 63.200 0.050 0.000 0.865 230 S HN 0.846 nan 8.310 nan 0.000 0.488 231 R N 1.920 122.484 120.500 0.106 0.000 2.267 231 R HA 0.251 4.593 4.340 0.003 0.000 0.319 231 R C -0.647 175.697 176.300 0.074 0.000 1.067 231 R CA -0.171 55.982 56.100 0.088 0.000 0.936 231 R CB 0.433 30.793 30.300 0.100 0.000 1.006 231 R HN 0.405 nan 8.270 nan 0.000 0.452 232 E N 3.307 123.537 120.200 0.048 0.000 2.373 232 E HA -0.001 4.350 4.350 0.003 0.000 0.267 232 E C -0.203 176.404 176.600 0.012 0.000 1.032 232 E CA -0.095 56.321 56.400 0.027 0.000 0.889 232 E CB 0.637 30.351 29.700 0.023 0.000 0.984 232 E HN 0.420 nan 8.360 nan 0.000 0.425 233 K N 0.051 120.443 120.400 -0.014 0.000 3.088 233 K HA -0.213 4.109 4.320 0.003 0.000 0.273 233 K C -0.452 176.128 176.600 -0.034 0.000 1.111 233 K CA 0.325 56.594 56.287 -0.030 0.000 0.803 233 K CB -2.559 29.933 32.500 -0.013 0.000 1.226 233 K HN 0.723 nan 8.250 nan 0.000 0.485 234 C N 2.571 121.847 119.300 -0.041 0.000 2.437 234 C HA -0.015 4.447 4.460 0.003 0.000 0.399 234 C C 1.879 176.835 174.990 -0.056 0.000 1.478 234 C CA 0.621 59.636 59.018 -0.005 0.000 1.538 234 C CB -0.190 27.553 27.740 0.004 0.000 2.506 234 C HN 0.538 nan 8.230 nan 0.000 0.603 235 K N 4.055 124.444 120.400 -0.019 0.000 2.404 235 K HA 0.075 4.397 4.320 0.003 0.000 0.194 235 K C -0.569 175.825 176.600 -0.344 0.000 1.023 235 K CA 0.309 56.488 56.287 -0.179 0.000 1.094 235 K CB 0.043 32.403 32.500 -0.233 0.000 0.841 235 K HN 0.745 nan 8.250 nan 0.000 0.523 236 Y N 0.758 121.079 120.300 0.036 0.000 2.361 236 Y HA 0.269 4.821 4.550 0.003 0.000 0.332 236 Y C -0.043 175.945 175.900 0.148 0.000 1.101 236 Y CA -1.876 56.288 58.100 0.106 0.000 1.137 236 Y CB 0.803 39.338 38.460 0.124 0.000 1.207 236 Y HN -0.076 nan 8.280 nan 0.000 0.463 237 F N 3.898 123.942 119.950 0.158 0.000 2.578 237 F HA 0.086 4.614 4.527 0.002 0.000 0.381 237 F C 0.108 176.005 175.800 0.161 0.000 1.069 237 F CA -0.317 57.731 58.000 0.080 0.000 1.231 237 F CB -0.008 39.033 39.000 0.067 0.000 1.086 237 F HN 0.452 nan 8.300 nan 0.000 0.564 238 H N 7.260 125.881 119.070 -0.749 0.000 2.787 238 H HA 0.235 4.793 4.556 0.003 0.000 0.275 238 H C -2.121 172.479 175.328 -1.214 0.000 1.183 238 H CA -2.149 53.267 56.048 -1.054 0.000 1.290 238 H CB 0.343 29.299 29.762 -1.343 0.000 1.438 238 H HN 0.375 nan 8.280 nan 0.000 0.487 239 P HA 0.107 nan 4.420 nan 0.000 0.276 239 P C -2.558 174.596 177.300 -0.243 0.000 1.230 239 P CA -1.706 60.973 63.100 -0.701 0.000 0.776 239 P CB 0.591 32.148 31.700 -0.238 0.000 0.888 240 P HA -0.051 nan 4.420 nan 0.000 0.267 240 P C 0.871 178.109 177.300 -0.102 0.000 1.201 240 P CA 0.225 63.269 63.100 -0.093 0.000 0.775 240 P CB 0.291 31.926 31.700 -0.109 0.000 0.854 241 A N 2.810 125.631 122.820 0.002 0.000 1.940 241 A HA -0.247 4.075 4.320 0.003 0.000 0.219 241 A C 1.915 179.492 177.584 -0.011 0.000 1.176 241 A CA 1.858 53.893 52.037 -0.003 0.000 0.631 241 A CB -1.638 17.376 19.000 0.025 0.000 0.814 241 A HN 0.809 nan 8.150 nan 0.000 0.446 242 H N -1.793 117.265 119.070 -0.020 0.000 2.491 242 H HA 0.022 4.580 4.556 0.003 0.000 0.290 242 H C 1.536 176.847 175.328 -0.030 0.000 1.050 242 H CA 1.326 57.358 56.048 -0.028 0.000 1.309 242 H CB -0.348 29.394 29.762 -0.035 0.000 1.392 242 H HN 0.337 nan 8.280 nan 0.000 0.554 243 L N 1.124 122.063 121.223 -0.472 0.000 2.307 243 L HA 0.016 4.357 4.340 0.003 0.000 0.211 243 L C 2.650 179.450 176.870 -0.116 0.000 1.099 243 L CA 1.078 55.741 54.840 -0.294 0.000 0.816 243 L CB -0.470 41.423 42.059 -0.277 0.000 0.952 243 L HN 0.230 nan 8.230 nan 0.000 0.455 244 Q N -0.756 118.989 119.800 -0.092 0.000 2.187 244 Q HA 0.090 4.431 4.340 0.003 0.000 0.199 244 Q C 0.992 176.971 176.000 -0.034 0.000 0.957 244 Q CA 0.777 56.553 55.803 -0.044 0.000 0.857 244 Q CB 0.086 28.799 28.738 -0.043 0.000 0.929 244 Q HN 0.475 nan 8.270 nan 0.000 0.453 245 A N 0.000 122.800 122.820 -0.034 0.000 2.254 245 A HA 0.000 4.322 4.320 0.003 0.000 0.244 245 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 245 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486