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 1z56_1_A DATA FIRST_RESID 159 DATA SEQUENCE ADKLYKDICC VNDSYRNIKE SDSSNRNRVE QLARERELLD KLLETRDERT DATA SEQUENCE RAMMVTLLNE KKKKIRELHE ILRQNNI 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 159 A HA 0.000 nan 4.320 nan 0.000 0.000 159 A C 0.000 177.578 177.584 -0.010 0.000 0.000 159 A CA 0.000 52.030 52.037 -0.012 0.000 0.000 159 A CB 0.000 18.987 19.000 -0.022 0.000 0.000 160 D N 0.438 120.829 120.400 -0.016 0.000 2.371 160 D HA -0.027 4.613 4.640 0.000 0.000 0.221 160 D C 1.480 177.813 176.300 0.056 0.000 0.986 160 D CA 1.167 55.166 54.000 -0.001 0.000 0.899 160 D CB 0.048 40.838 40.800 -0.016 0.000 0.902 160 D HN 0.410 nan 8.370 nan 0.000 0.530 161 K N -0.236 120.187 120.400 0.037 0.000 2.442 161 K HA -0.151 4.169 4.320 0.000 0.000 0.199 161 K C 1.022 177.653 176.600 0.052 0.000 1.044 161 K CA 0.661 56.972 56.287 0.039 0.000 0.941 161 K CB 0.124 32.638 32.500 0.023 0.000 0.759 161 K HN 0.175 nan 8.250 nan 0.000 0.472 162 L N -0.735 120.531 121.223 0.072 0.000 2.269 162 L HA 0.011 4.352 4.340 0.000 0.000 0.200 162 L C 1.663 178.612 176.870 0.131 0.000 1.069 162 L CA 0.902 55.791 54.840 0.081 0.000 0.804 162 L CB -0.732 41.369 42.059 0.070 0.000 0.987 162 L HN 0.071 nan 8.230 nan 0.000 0.468 163 Y N 0.691 120.985 120.300 -0.010 0.000 2.538 163 Y HA -0.256 4.294 4.550 0.000 0.000 0.287 163 Y C 2.104 177.998 175.900 -0.011 0.000 1.157 163 Y CA 1.228 59.322 58.100 -0.011 0.000 1.338 163 Y CB -0.329 38.126 38.460 -0.010 0.000 0.970 163 Y HN 0.105 nan 8.280 nan 0.000 0.564 164 K N -0.524 119.945 120.400 0.115 0.000 2.404 164 K HA 0.002 4.323 4.320 0.000 0.000 0.194 164 K C 0.263 176.873 176.600 0.016 0.000 1.023 164 K CA 0.290 56.608 56.287 0.052 0.000 1.094 164 K CB 0.280 32.812 32.500 0.054 0.000 0.841 164 K HN 0.078 nan 8.250 nan 0.000 0.523 165 D N 0.502 120.906 120.400 0.006 0.000 2.501 165 D HA 0.044 4.684 4.640 0.000 0.000 0.226 165 D C 1.021 177.296 176.300 -0.041 0.000 1.198 165 D CA 0.016 54.009 54.000 -0.011 0.000 0.830 165 D CB 0.392 41.192 40.800 0.000 0.000 1.014 165 D HN 0.217 nan 8.370 nan 0.000 0.496 166 I N 0.168 120.694 120.570 -0.073 0.000 2.454 166 I HA -0.279 3.891 4.170 0.000 0.000 0.254 166 I C 2.362 178.435 176.117 -0.073 0.000 1.156 166 I CA 0.795 62.031 61.300 -0.107 0.000 1.433 166 I CB 0.126 38.029 38.000 -0.161 0.000 1.082 166 I HN 0.105 nan 8.210 nan 0.000 0.432 167 C N 0.495 119.768 119.300 -0.045 0.000 2.399 167 C HA -0.324 4.136 4.460 0.000 0.000 0.282 167 C C 3.183 178.161 174.990 -0.021 0.000 1.227 167 C CA 1.456 60.460 59.018 -0.023 0.000 1.827 167 C CB -2.004 25.729 27.740 -0.011 0.000 2.068 167 C HN 0.841 nan 8.230 nan 0.000 0.500 168 C N 0.829 120.110 119.300 -0.031 0.000 2.462 168 C HA -0.026 4.434 4.460 0.000 0.000 0.278 168 C C 2.600 177.572 174.990 -0.031 0.000 1.253 168 C CA 1.672 60.675 59.018 -0.025 0.000 1.713 168 C CB -1.484 26.240 27.740 -0.027 0.000 2.049 168 C HN 0.732 nan 8.230 nan 0.000 0.477 169 V N 0.995 120.868 119.914 -0.068 0.000 3.504 169 V HA 0.016 4.136 4.120 0.000 0.000 0.273 169 V C 1.354 177.414 176.094 -0.057 0.000 1.228 169 V CA 1.994 64.230 62.300 -0.106 0.000 1.189 169 V CB -1.275 30.418 31.823 -0.217 0.000 0.881 169 V HN 0.572 nan 8.190 nan 0.000 0.529 170 N N 0.058 118.763 118.700 0.007 0.000 2.414 170 N HA 0.006 4.746 4.740 0.000 0.000 0.177 170 N C 1.394 176.952 175.510 0.079 0.000 1.062 170 N CA 0.864 53.965 53.050 0.084 0.000 0.890 170 N CB -0.092 38.429 38.487 0.056 0.000 1.070 170 N HN 0.516 nan 8.380 nan 0.000 0.454 171 D N 0.954 121.379 120.400 0.041 0.000 2.127 171 D HA -0.167 4.473 4.640 0.000 0.000 0.190 171 D C 1.716 178.050 176.300 0.056 0.000 1.000 171 D CA 1.254 55.275 54.000 0.036 0.000 0.839 171 D CB 0.054 40.865 40.800 0.018 0.000 0.955 171 D HN 0.102 nan 8.370 nan 0.000 0.446 172 S N -0.638 115.100 115.700 0.063 0.000 2.359 172 S HA -0.213 4.257 4.470 0.000 0.000 0.224 172 S C 1.349 176.062 174.600 0.189 0.000 1.035 172 S CA 0.799 59.058 58.200 0.098 0.000 1.018 172 S CB -0.365 62.879 63.200 0.074 0.000 0.876 172 S HN 0.219 nan 8.310 nan 0.000 0.448 173 Y N 1.694 121.987 120.300 -0.012 0.000 2.885 173 Y HA 0.388 4.938 4.550 0.000 0.000 0.380 173 Y C 1.425 177.319 175.900 -0.010 0.000 1.064 173 Y CA -0.161 57.931 58.100 -0.012 0.000 1.676 173 Y CB -0.373 38.078 38.460 -0.015 0.000 1.633 173 Y HN 0.225 nan 8.280 nan 0.000 0.473 174 R N -1.142 119.391 120.500 0.055 0.000 3.353 174 R HA 0.041 4.381 4.340 0.000 0.000 0.123 174 R C 1.723 178.018 176.300 -0.009 0.000 0.773 174 R CA 0.911 57.009 56.100 -0.004 0.000 1.642 174 R CB -0.212 30.096 30.300 0.014 0.000 1.666 174 R HN 0.349 nan 8.270 nan 0.000 0.485 175 N N 0.480 119.188 118.700 0.014 0.000 2.336 175 N HA 0.032 4.772 4.740 0.000 0.000 0.177 175 N C 1.214 176.729 175.510 0.008 0.000 1.018 175 N CA 1.134 54.188 53.050 0.008 0.000 0.878 175 N CB -0.058 38.437 38.487 0.013 0.000 0.997 175 N HN 0.213 nan 8.380 nan 0.000 0.433 176 I N -0.329 120.255 120.570 0.023 0.000 3.564 176 I HA 0.022 4.192 4.170 0.000 0.000 0.294 176 I C 1.181 177.299 176.117 0.002 0.000 1.289 176 I CA 0.330 61.644 61.300 0.022 0.000 1.325 176 I CB -0.103 37.923 38.000 0.043 0.000 1.039 176 I HN 0.157 nan 8.210 nan 0.000 0.474 177 K N 1.294 121.679 120.400 -0.025 0.000 2.827 177 K HA 0.118 4.438 4.320 0.000 0.000 0.222 177 K C 0.601 177.174 176.600 -0.045 0.000 1.114 177 K CA 0.156 56.403 56.287 -0.067 0.000 1.206 177 K CB 0.308 32.726 32.500 -0.138 0.000 1.035 177 K HN 0.260 nan 8.250 nan 0.000 0.464 178 E N -1.610 118.575 120.200 -0.025 0.000 2.967 178 E HA -0.069 4.281 4.350 0.000 0.000 0.287 178 E C 0.107 176.701 176.600 -0.010 0.000 1.132 178 E CA 0.304 56.694 56.400 -0.018 0.000 2.067 178 E CB -0.209 29.482 29.700 -0.014 0.000 2.121 178 E HN 0.196 nan 8.360 nan 0.000 1.046 179 S N 0.203 115.900 115.700 -0.005 0.000 2.803 179 S HA 0.108 4.578 4.470 0.000 0.000 0.228 179 S C 0.080 174.680 174.600 0.000 0.000 0.953 179 S CA 0.629 58.828 58.200 -0.002 0.000 0.983 179 S CB 0.127 63.328 63.200 0.001 0.000 0.784 179 S HN 0.254 nan 8.310 nan 0.000 0.498 180 D N -0.409 119.991 120.400 -0.001 0.000 2.410 180 D HA 0.193 4.833 4.640 0.000 0.000 0.275 180 D C 1.213 177.510 176.300 -0.004 0.000 1.152 180 D CA 0.179 54.179 54.000 -0.000 0.000 0.825 180 D CB 0.480 41.283 40.800 0.005 0.000 1.312 180 D HN 0.386 nan 8.370 nan 0.000 0.532 181 S N -0.595 115.099 115.700 -0.009 0.000 2.318 181 S HA 0.007 4.477 4.470 0.000 0.000 0.164 181 S C 1.943 176.535 174.600 -0.014 0.000 1.172 181 S CA 1.189 59.380 58.200 -0.015 0.000 1.658 181 S CB -0.245 62.938 63.200 -0.027 0.000 0.690 181 S HN -0.018 nan 8.310 nan 0.000 0.397 182 S N 1.621 117.312 115.700 -0.016 0.000 2.381 182 S HA -0.183 4.287 4.470 0.000 0.000 0.230 182 S C 1.856 176.450 174.600 -0.010 0.000 1.052 182 S CA 1.940 60.131 58.200 -0.014 0.000 1.068 182 S CB -1.063 62.127 63.200 -0.015 0.000 0.918 182 S HN 0.615 nan 8.310 nan 0.000 0.448 183 N N 0.145 118.840 118.700 -0.008 0.000 2.142 183 N HA -0.169 4.571 4.740 0.000 0.000 0.186 183 N C 1.933 177.440 175.510 -0.004 0.000 1.023 183 N CA 1.273 54.320 53.050 -0.005 0.000 0.852 183 N CB -0.085 38.400 38.487 -0.004 0.000 0.998 183 N HN 0.379 nan 8.380 nan 0.000 0.424 184 R N 1.652 122.150 120.500 -0.004 0.000 2.105 184 R HA -0.054 4.286 4.340 0.000 0.000 0.239 184 R C 1.637 177.935 176.300 -0.004 0.000 1.135 184 R CA 1.469 57.568 56.100 -0.003 0.000 0.967 184 R CB -0.864 29.435 30.300 -0.002 0.000 0.861 184 R HN 0.218 nan 8.270 nan 0.000 0.442 185 N N 0.548 119.245 118.700 -0.005 0.000 2.043 185 N HA -0.166 4.574 4.740 0.000 0.000 0.193 185 N C 1.734 177.241 175.510 -0.005 0.000 1.037 185 N CA 1.809 54.856 53.050 -0.006 0.000 0.851 185 N CB -0.201 38.282 38.487 -0.008 0.000 1.027 185 N HN 0.197 nan 8.380 nan 0.000 0.422 186 R N 0.599 121.096 120.500 -0.005 0.000 2.103 186 R HA -0.048 4.292 4.340 0.000 0.000 0.242 186 R C 1.899 178.197 176.300 -0.003 0.000 1.142 186 R CA 0.635 56.732 56.100 -0.004 0.000 0.960 186 R CB -0.609 29.688 30.300 -0.004 0.000 0.858 186 R HN 0.092 nan 8.270 nan 0.000 0.439 187 V N 1.089 121.001 119.914 -0.003 0.000 3.592 187 V HA -0.035 4.085 4.120 0.000 0.000 0.272 187 V C 1.664 177.757 176.094 -0.002 0.000 1.228 187 V CA 1.390 63.689 62.300 -0.002 0.000 1.173 187 V CB -0.484 31.338 31.823 -0.002 0.000 0.873 187 V HN 0.448 nan 8.190 nan 0.000 0.476 188 E N -1.098 119.100 120.200 -0.002 0.000 2.783 188 E HA -0.048 4.302 4.350 0.000 0.000 0.205 188 E C 1.606 178.205 176.600 -0.003 0.000 0.955 188 E CA -0.042 56.357 56.400 -0.002 0.000 1.594 188 E CB 0.086 29.785 29.700 -0.002 0.000 1.686 188 E HN 0.383 nan 8.360 nan 0.000 0.902 189 Q N 0.739 120.537 119.800 -0.003 0.000 2.020 189 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 189 Q C 1.459 177.457 176.000 -0.003 0.000 0.982 189 Q CA 1.224 57.025 55.803 -0.003 0.000 0.838 189 Q CB 0.012 28.748 28.738 -0.004 0.000 0.899 189 Q HN 0.282 nan 8.270 nan 0.000 0.423 190 L N -0.214 121.007 121.223 -0.003 0.000 3.064 190 L HA 0.298 4.638 4.340 0.000 0.000 0.233 190 L C 0.716 177.585 176.870 -0.002 0.000 1.333 190 L CA -0.019 54.819 54.840 -0.003 0.000 1.140 190 L CB 0.399 42.456 42.059 -0.003 0.000 1.519 190 L HN 0.042 nan 8.230 nan 0.000 0.493 191 A N -0.322 122.497 122.820 -0.002 0.000 1.806 191 A HA 0.123 4.443 4.320 0.000 0.000 0.193 191 A C 1.589 179.172 177.584 -0.001 0.000 1.883 191 A CA -0.321 51.715 52.037 -0.002 0.000 1.434 191 A CB 0.064 19.063 19.000 -0.002 0.000 1.505 191 A HN 0.314 nan 8.150 nan 0.000 0.364 192 R N 0.822 121.321 120.500 -0.002 0.000 2.541 192 R HA 0.183 4.524 4.340 0.000 0.000 0.245 192 R C 0.692 176.991 176.300 -0.002 0.000 1.154 192 R CA 0.432 56.531 56.100 -0.001 0.000 1.179 192 R CB -0.206 30.093 30.300 -0.001 0.000 1.189 192 R HN 0.636 nan 8.270 nan 0.000 0.526 193 E N -0.033 120.166 120.200 -0.002 0.000 2.127 193 E HA -0.102 4.248 4.350 0.000 0.000 0.191 193 E C 1.683 178.282 176.600 -0.001 0.000 0.964 193 E CA 0.100 56.499 56.400 -0.002 0.000 0.832 193 E CB 0.119 29.818 29.700 -0.002 0.000 0.790 193 E HN 0.286 nan 8.360 nan 0.000 0.465 194 R N 1.623 122.122 120.500 -0.001 0.000 2.112 194 R HA -0.224 4.117 4.340 0.000 0.000 0.242 194 R C 1.584 177.883 176.300 -0.001 0.000 1.137 194 R CA 1.819 57.918 56.100 -0.001 0.000 0.944 194 R CB -0.162 30.138 30.300 -0.001 0.000 0.857 194 R HN 0.109 nan 8.270 nan 0.000 0.435 195 E N 0.217 120.416 120.200 -0.001 0.000 2.515 195 E HA -0.139 4.211 4.350 0.000 0.000 0.201 195 E C 1.534 178.134 176.600 -0.001 0.000 1.071 195 E CA 0.142 56.542 56.400 -0.001 0.000 0.880 195 E CB 0.110 29.809 29.700 -0.001 0.000 0.828 195 E HN 0.249 nan 8.360 nan 0.000 0.540 196 L N 0.186 121.408 121.223 -0.001 0.000 2.130 196 L HA -0.045 4.295 4.340 0.000 0.000 0.200 196 L C 1.911 178.781 176.870 -0.001 0.000 1.075 196 L CA 1.158 55.997 54.840 -0.001 0.000 0.768 196 L CB -0.316 41.742 42.059 -0.001 0.000 0.933 196 L HN 0.132 nan 8.230 nan 0.000 0.451 197 L N -0.501 120.721 121.223 -0.001 0.000 2.109 197 L HA -0.093 4.247 4.340 0.000 0.000 0.207 197 L C 2.145 179.014 176.870 -0.001 0.000 1.086 197 L CA 1.652 56.492 54.840 -0.001 0.000 0.760 197 L CB -1.012 41.046 42.059 -0.001 0.000 0.910 197 L HN 0.345 nan 8.230 nan 0.000 0.437 198 D N 0.044 120.443 120.400 -0.001 0.000 2.104 198 D HA -0.283 4.357 4.640 0.000 0.000 0.194 198 D C 2.101 178.401 176.300 -0.001 0.000 0.994 198 D CA 1.347 55.346 54.000 -0.001 0.000 0.830 198 D CB 0.034 40.833 40.800 -0.001 0.000 0.959 198 D HN 0.357 nan 8.370 nan 0.000 0.452 199 K N 0.087 120.486 120.400 -0.001 0.000 2.173 199 K HA -0.191 4.129 4.320 0.000 0.000 0.207 199 K C 2.312 178.912 176.600 -0.000 0.000 1.046 199 K CA 0.854 57.141 56.287 -0.001 0.000 0.929 199 K CB -0.089 32.410 32.500 -0.001 0.000 0.720 199 K HN 0.165 nan 8.250 nan 0.000 0.453 200 L N 0.426 121.649 121.223 -0.001 0.000 2.013 200 L HA -0.079 4.261 4.340 0.000 0.000 0.204 200 L C 2.253 179.122 176.870 -0.000 0.000 1.081 200 L CA 0.663 55.503 54.840 -0.000 0.000 0.751 200 L CB -0.317 41.741 42.059 -0.001 0.000 0.901 200 L HN 0.132 nan 8.230 nan 0.000 0.440 201 L N 0.278 121.501 121.223 -0.000 0.000 2.721 201 L HA -0.154 4.186 4.340 0.000 0.000 0.241 201 L C 2.225 179.094 176.870 -0.000 0.000 1.168 201 L CA 0.473 55.312 54.840 -0.000 0.000 0.866 201 L CB -0.205 41.853 42.059 -0.000 0.000 0.996 201 L HN 0.426 nan 8.230 nan 0.000 0.451 202 E N -1.147 119.053 120.200 -0.000 0.000 2.175 202 E HA -0.095 4.255 4.350 0.000 0.000 0.195 202 E C 1.782 178.382 176.600 -0.000 0.000 0.934 202 E CA 0.970 57.370 56.400 -0.000 0.000 0.870 202 E CB 0.110 29.810 29.700 -0.000 0.000 0.838 202 E HN 0.247 nan 8.360 nan 0.000 0.474 203 T N 2.022 116.576 114.554 -0.000 0.000 2.653 203 T HA -0.219 4.131 4.350 0.000 0.000 0.268 203 T C 1.919 176.619 174.700 -0.000 0.000 1.035 203 T CA 2.041 64.141 62.100 -0.000 0.000 1.154 203 T CB -0.261 68.607 68.868 -0.000 0.000 0.862 203 T HN 0.168 nan 8.240 nan 0.000 0.441 204 R N 0.705 121.205 120.500 -0.000 0.000 2.055 204 R HA -0.079 4.262 4.340 0.000 0.000 0.226 204 R C 1.823 178.123 176.300 0.000 0.000 1.135 204 R CA 1.706 57.806 56.100 -0.000 0.000 0.959 204 R CB -0.470 29.830 30.300 -0.000 0.000 0.854 204 R HN 0.181 nan 8.270 nan 0.000 0.431 205 D N 0.446 120.846 120.400 -0.000 0.000 2.354 205 D HA -0.134 4.506 4.640 0.000 0.000 0.216 205 D C 1.099 177.400 176.300 0.000 0.000 0.970 205 D CA 1.085 55.085 54.000 0.000 0.000 0.905 205 D CB 0.125 40.925 40.800 0.000 0.000 0.903 205 D HN 0.318 nan 8.370 nan 0.000 0.508 206 E N -1.056 119.144 120.200 0.000 0.000 2.489 206 E HA 0.146 4.496 4.350 0.000 0.000 0.204 206 E C 1.699 178.299 176.600 0.000 0.000 1.006 206 E CA -0.060 56.341 56.400 0.000 0.000 0.936 206 E CB 0.387 30.087 29.700 0.000 0.000 1.002 206 E HN 0.025 nan 8.360 nan 0.000 0.488 207 R N -0.551 119.949 120.500 0.000 0.000 2.093 207 R HA -0.015 4.325 4.340 0.000 0.000 0.224 207 R C 1.885 178.185 176.300 0.000 0.000 1.101 207 R CA 1.756 57.856 56.100 0.000 0.000 0.979 207 R CB -0.174 30.126 30.300 0.000 0.000 0.877 207 R HN 0.106 nan 8.270 nan 0.000 0.441 208 T N -1.286 113.268 114.554 0.000 0.000 3.144 208 T HA 0.122 4.472 4.350 0.000 0.000 0.249 208 T C 1.432 176.133 174.700 0.001 0.000 1.089 208 T CA 0.008 62.108 62.100 0.001 0.000 0.989 208 T CB 0.058 68.927 68.868 0.000 0.000 0.992 208 T HN 0.088 nan 8.240 nan 0.000 0.540 209 R N 0.534 121.034 120.500 0.001 0.000 2.175 209 R HA 0.521 4.861 4.340 0.000 0.000 0.202 209 R C 2.324 178.624 176.300 0.001 0.000 1.018 209 R CA 1.115 57.216 56.100 0.001 0.000 1.029 209 R CB -0.831 29.469 30.300 0.001 0.000 0.959 209 R HN 0.328 nan 8.270 nan 0.000 0.480 210 A N 0.142 122.963 122.820 0.001 0.000 2.119 210 A HA -0.034 4.286 4.320 0.000 0.000 0.217 210 A C 1.834 179.419 177.584 0.001 0.000 1.153 210 A CA 1.072 53.110 52.037 0.001 0.000 0.692 210 A CB -0.394 18.607 19.000 0.001 0.000 0.799 210 A HN 0.327 nan 8.150 nan 0.000 0.458 211 M N -0.489 119.112 119.600 0.001 0.000 2.150 211 M HA -0.035 4.445 4.480 0.000 0.000 0.260 211 M C 2.166 178.467 176.300 0.002 0.000 1.088 211 M CA 1.823 57.123 55.300 0.001 0.000 1.108 211 M CB -0.625 31.976 32.600 0.001 0.000 1.263 211 M HN 0.410 nan 8.290 nan 0.000 0.431 212 M N -0.699 118.902 119.600 0.002 0.000 2.345 212 M HA -0.374 4.106 4.480 0.000 0.000 0.253 212 M C 1.996 178.298 176.300 0.002 0.000 1.068 212 M CA 2.424 57.725 55.300 0.002 0.000 1.069 212 M CB -1.547 31.054 32.600 0.002 0.000 1.292 212 M HN 0.285 nan 8.290 nan 0.000 0.430 213 V N 0.535 120.450 119.914 0.002 0.000 2.231 213 V HA -0.280 3.840 4.120 0.000 0.000 0.248 213 V C 2.511 178.606 176.094 0.003 0.000 1.054 213 V CA 2.639 64.940 62.300 0.002 0.000 1.015 213 V CB -1.395 30.429 31.823 0.002 0.000 0.638 213 V HN 0.722 nan 8.190 nan 0.000 0.444 214 T N -2.170 112.385 114.554 0.002 0.000 3.139 214 T HA -0.059 4.291 4.350 0.000 0.000 0.267 214 T C 1.481 176.183 174.700 0.003 0.000 1.164 214 T CA 0.819 62.920 62.100 0.003 0.000 1.075 214 T CB -0.171 68.699 68.868 0.002 0.000 0.904 214 T HN 0.194 nan 8.240 nan 0.000 0.540 215 L N -0.157 121.068 121.223 0.003 0.000 2.189 215 L HA 0.437 4.777 4.340 0.000 0.000 0.199 215 L C 2.470 179.343 176.870 0.005 0.000 1.074 215 L CA 0.659 55.501 54.840 0.004 0.000 0.783 215 L CB -1.567 40.494 42.059 0.003 0.000 0.955 215 L HN 0.232 nan 8.230 nan 0.000 0.460 216 L N 0.285 121.511 121.223 0.005 0.000 2.013 216 L HA -0.269 4.071 4.340 0.000 0.000 0.212 216 L C 2.537 179.411 176.870 0.006 0.000 1.073 216 L CA 1.524 56.367 54.840 0.006 0.000 0.753 216 L CB -0.615 41.447 42.059 0.005 0.000 0.890 216 L HN 0.421 nan 8.230 nan 0.000 0.432 217 N N -0.266 118.438 118.700 0.005 0.000 2.104 217 N HA -0.236 4.504 4.740 0.000 0.000 0.190 217 N C 1.848 177.362 175.510 0.007 0.000 1.024 217 N CA 1.539 54.593 53.050 0.005 0.000 0.853 217 N CB 0.062 38.552 38.487 0.004 0.000 1.008 217 N HN 0.239 nan 8.380 nan 0.000 0.424 218 E N 0.858 121.062 120.200 0.007 0.000 2.106 218 E HA -0.047 4.303 4.350 0.000 0.000 0.192 218 E C 1.732 178.338 176.600 0.010 0.000 0.984 218 E CA 1.074 57.479 56.400 0.007 0.000 0.806 218 E CB -0.048 29.655 29.700 0.006 0.000 0.750 218 E HN 0.461 nan 8.360 nan 0.000 0.458 219 K N 0.440 120.846 120.400 0.010 0.000 2.305 219 K HA -0.012 4.308 4.320 0.000 0.000 0.199 219 K C 1.938 178.550 176.600 0.019 0.000 1.047 219 K CA 0.764 57.059 56.287 0.013 0.000 0.976 219 K CB 0.082 32.589 32.500 0.011 0.000 0.765 219 K HN 0.110 nan 8.250 nan 0.000 0.474 220 K N 1.116 121.526 120.400 0.017 0.000 2.116 220 K HA -0.034 4.286 4.320 0.000 0.000 0.203 220 K C 1.657 178.270 176.600 0.023 0.000 1.052 220 K CA 0.893 57.193 56.287 0.021 0.000 0.952 220 K CB 0.023 32.531 32.500 0.014 0.000 0.729 220 K HN -0.199 nan 8.250 nan 0.000 0.446 221 K N 1.758 122.168 120.400 0.017 0.000 1.978 221 K HA -0.144 4.176 4.320 0.000 0.000 0.214 221 K C 2.102 178.717 176.600 0.025 0.000 1.049 221 K CA 1.842 58.139 56.287 0.017 0.000 0.939 221 K CB -0.342 32.165 32.500 0.012 0.000 0.721 221 K HN 0.035 nan 8.250 nan 0.000 0.441 222 K N 0.872 121.286 120.400 0.023 0.000 2.144 222 K HA -0.165 4.155 4.320 0.000 0.000 0.209 222 K C 1.682 178.308 176.600 0.043 0.000 1.047 222 K CA 1.472 57.775 56.287 0.026 0.000 0.927 222 K CB -0.599 31.912 32.500 0.017 0.000 0.716 222 K HN 0.116 nan 8.250 nan 0.000 0.454 223 I N 0.599 121.201 120.570 0.054 0.000 2.567 223 I HA -0.172 3.998 4.170 0.000 0.000 0.257 223 I C 2.177 178.397 176.117 0.171 0.000 1.184 223 I CA 1.163 62.522 61.300 0.099 0.000 1.451 223 I CB -0.148 37.906 38.000 0.090 0.000 1.089 223 I HN 0.176 nan 8.210 nan 0.000 0.441 224 R N -0.553 120.007 120.500 0.100 0.000 2.064 224 R HA -0.042 4.298 4.340 0.000 0.000 0.221 224 R C 2.196 178.556 176.300 0.101 0.000 1.136 224 R CA 0.673 56.829 56.100 0.093 0.000 0.980 224 R CB -0.355 29.962 30.300 0.028 0.000 0.876 224 R HN 0.301 nan 8.270 nan 0.000 0.437 225 E N 0.973 121.209 120.200 0.060 0.000 2.068 225 E HA -0.272 4.078 4.350 0.000 0.000 0.207 225 E C 1.929 178.559 176.600 0.050 0.000 1.032 225 E CA 1.672 58.098 56.400 0.043 0.000 0.839 225 E CB -0.043 29.673 29.700 0.027 0.000 0.758 225 E HN 0.071 nan 8.360 nan 0.000 0.457 226 L N 0.061 121.310 121.223 0.043 0.000 2.042 226 L HA -0.190 4.150 4.340 0.000 0.000 0.210 226 L C 2.432 179.324 176.870 0.036 0.000 1.076 226 L CA 2.003 56.855 54.840 0.019 0.000 0.749 226 L CB -0.731 41.319 42.059 -0.015 0.000 0.893 226 L HN 0.297 nan 8.230 nan 0.000 0.432 227 H N -1.046 118.024 119.070 -0.000 0.000 2.426 227 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 227 H C 1.287 176.615 175.328 -0.000 0.000 1.107 227 H CA 1.645 57.693 56.048 -0.000 0.000 1.298 227 H CB 0.369 30.131 29.762 -0.000 0.000 1.377 227 H HN 0.360 nan 8.280 nan 0.000 0.519 228 E N -0.927 119.363 120.200 0.150 0.000 2.538 228 E HA 0.135 4.485 4.350 0.000 0.000 0.207 228 E C 1.092 177.722 176.600 0.050 0.000 1.002 228 E CA -0.111 56.338 56.400 0.082 0.000 0.952 228 E CB 0.674 30.404 29.700 0.050 0.000 1.031 228 E HN 0.486 nan 8.360 nan 0.000 0.476 229 I N 0.405 121.002 120.570 0.046 0.000 3.030 229 I HA -0.042 4.128 4.170 0.000 0.000 0.270 229 I C 0.542 176.673 176.117 0.024 0.000 1.211 229 I CA 0.274 61.589 61.300 0.026 0.000 1.479 229 I CB 0.339 38.349 38.000 0.016 0.000 1.105 229 I HN 0.107 nan 8.210 nan 0.000 0.447 230 L N 3.844 125.088 121.223 0.035 0.000 2.416 230 L HA 0.081 4.421 4.340 0.000 0.000 0.243 230 L C 1.525 178.422 176.870 0.046 0.000 1.373 230 L CA 0.738 55.598 54.840 0.033 0.000 1.227 230 L CB -0.770 41.308 42.059 0.032 0.000 1.428 230 L HN 0.504 nan 8.230 nan 0.000 0.425 231 R N 0.262 120.780 120.500 0.030 0.000 2.444 231 R HA 0.018 4.358 4.340 0.000 0.000 0.201 231 R C 1.388 177.699 176.300 0.017 0.000 0.861 231 R CA -0.015 56.100 56.100 0.026 0.000 1.034 231 R CB -0.073 30.241 30.300 0.023 0.000 1.347 231 R HN 0.401 nan 8.270 nan 0.000 0.659 232 Q N 1.324 121.132 119.800 0.013 0.000 2.224 232 Q HA 0.053 4.393 4.340 0.000 0.000 0.203 232 Q C 0.036 176.041 176.000 0.008 0.000 0.970 232 Q CA 1.223 57.032 55.803 0.009 0.000 0.865 232 Q CB -0.102 28.640 28.738 0.007 0.000 0.922 232 Q HN 0.251 nan 8.270 nan 0.000 0.445 233 N N 0.879 119.584 118.700 0.009 0.000 2.553 233 N HA 0.177 4.917 4.740 0.000 0.000 0.298 233 N C -1.104 174.411 175.510 0.008 0.000 1.596 233 N CA -0.323 52.730 53.050 0.006 0.000 0.910 233 N CB 0.326 38.814 38.487 0.002 0.000 1.336 233 N HN 0.102 nan 8.380 nan 0.000 0.497 234 N N 1.146 119.853 118.700 0.013 0.000 2.283 234 N HA 0.029 4.769 4.740 0.000 0.000 0.236 234 N C 1.136 176.655 175.510 0.017 0.000 1.252 234 N CA 0.190 53.251 53.050 0.020 0.000 0.856 234 N CB 0.779 39.279 38.487 0.021 0.000 1.099 234 N HN 0.229 nan 8.380 nan 0.000 0.444 235 I N 0.000 120.584 120.570 0.024 0.000 0.000 235 I HA 0.000 4.170 4.170 0.000 0.000 0.000 235 I CA 0.000 61.311 61.300 0.019 0.000 0.000 235 I CB 0.000 38.020 38.000 0.034 0.000 0.000 235 I HN 0.000 nan 8.210 nan 0.000 0.000