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 3ny5_1_C DATA FIRST_RESID 153 DATA SEQUENCE QKPIVRVFLP NKQRTVVPAR CGVTVRDSLK KALXXRGLIP ECCAVYRIQX DATA SEQUENCE XXKKPIGWDT DISWLTGEEL HVEVLENVPL TTH 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 153 Q HA 0.000 nan 4.340 nan 0.000 0.214 153 Q C 0.000 175.989 176.000 -0.019 0.000 1.003 153 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 153 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 154 K N 2.953 123.342 120.400 -0.018 0.000 2.394 154 K HA 0.359 4.679 4.320 -0.000 0.000 0.260 154 K C -2.570 174.016 176.600 -0.022 0.000 0.967 154 K CA -1.621 54.654 56.287 -0.020 0.000 0.855 154 K CB 1.683 34.172 32.500 -0.018 0.000 1.101 154 K HN -0.088 nan 8.250 nan 0.000 0.433 155 P HA 0.142 nan 4.420 nan 0.000 0.276 155 P C -0.854 176.432 177.300 -0.024 0.000 1.253 155 P CA -0.327 62.755 63.100 -0.030 0.000 0.766 155 P CB 0.254 31.926 31.700 -0.047 0.000 0.845 156 I N 0.763 121.322 120.570 -0.017 0.000 3.042 156 I HA 0.740 4.910 4.170 -0.000 0.000 0.310 156 I C -1.084 175.029 176.117 -0.008 0.000 1.117 156 I CA -1.315 59.976 61.300 -0.015 0.000 1.003 156 I CB 2.261 40.250 38.000 -0.019 0.000 1.228 156 I HN 0.020 nan 8.210 nan 0.000 0.443 157 V N 2.405 122.313 119.914 -0.009 0.000 2.709 157 V HA 0.546 4.665 4.120 -0.000 0.000 0.308 157 V C -0.328 175.747 176.094 -0.032 0.000 1.062 157 V CA -0.678 61.621 62.300 -0.002 0.000 0.901 157 V CB 2.027 33.860 31.823 0.016 0.000 1.003 157 V HN 0.690 nan 8.190 nan 0.000 0.425 158 R N 2.977 123.451 120.500 -0.044 0.000 2.265 158 R HA 0.651 4.991 4.340 -0.000 0.000 0.314 158 R C -1.158 175.032 176.300 -0.184 0.000 1.053 158 R CA -0.424 55.591 56.100 -0.141 0.000 0.931 158 R CB 1.467 31.677 30.300 -0.150 0.000 1.024 158 R HN 0.467 nan 8.270 nan 0.000 0.457 159 V N 5.091 124.837 119.914 -0.280 0.000 2.407 159 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 159 V C -0.581 175.288 176.094 -0.374 0.000 1.018 159 V CA -0.765 61.410 62.300 -0.208 0.000 0.842 159 V CB 1.005 32.785 31.823 -0.071 0.000 0.996 159 V HN 0.547 nan 8.190 nan 0.000 0.426 160 F N 5.188 124.983 119.950 -0.258 0.000 2.410 160 F HA 0.602 5.129 4.527 -0.000 0.000 0.348 160 F C 0.316 176.058 175.800 -0.097 0.000 1.106 160 F CA -0.154 57.694 58.000 -0.253 0.000 1.163 160 F CB 0.912 39.583 39.000 -0.549 0.000 1.129 160 F HN 0.232 nan 8.300 nan 0.000 0.516 161 L N 3.862 125.155 121.223 0.116 0.000 2.286 161 L HA 0.586 4.926 4.340 -0.000 0.000 0.265 161 L C -2.321 174.625 176.870 0.126 0.000 1.012 161 L CA -2.448 52.458 54.840 0.110 0.000 0.818 161 L CB 1.456 43.553 42.059 0.063 0.000 1.337 161 L HN 0.333 nan 8.230 nan 0.000 0.438 162 P HA 0.015 nan 4.420 nan 0.000 0.268 162 P C -0.648 176.699 177.300 0.078 0.000 1.208 162 P CA 0.187 63.346 63.100 0.099 0.000 0.777 162 P CB 0.186 31.940 31.700 0.090 0.000 0.875 163 N N 0.976 119.718 118.700 0.069 0.000 2.783 163 N HA -0.183 4.557 4.740 -0.000 0.000 0.247 163 N C -0.522 175.024 175.510 0.061 0.000 1.089 163 N CA 0.123 53.206 53.050 0.055 0.000 0.690 163 N CB -0.586 37.928 38.487 0.044 0.000 0.991 163 N HN 0.533 nan 8.380 nan 0.000 0.552 164 K N -1.742 118.705 120.400 0.079 0.000 3.088 164 K HA -0.231 4.089 4.320 -0.000 0.000 0.273 164 K C 0.094 176.750 176.600 0.094 0.000 1.111 164 K CA 1.358 57.701 56.287 0.093 0.000 0.803 164 K CB -1.259 31.281 32.500 0.066 0.000 1.226 164 K HN 0.656 nan 8.250 nan 0.000 0.485 165 Q N -0.013 119.838 119.800 0.084 0.000 2.166 165 Q HA 0.585 4.925 4.340 -0.000 0.000 0.226 165 Q C 0.357 176.372 176.000 0.025 0.000 0.989 165 Q CA -0.755 55.078 55.803 0.050 0.000 0.966 165 Q CB 1.437 30.195 28.738 0.033 0.000 1.173 165 Q HN 0.381 nan 8.270 nan 0.000 0.509 166 R N -1.393 119.081 120.500 -0.044 0.000 2.741 166 R HA 0.702 5.042 4.340 -0.000 0.000 0.276 166 R C -1.382 174.834 176.300 -0.140 0.000 1.028 166 R CA -0.837 55.169 56.100 -0.158 0.000 0.865 166 R CB 1.464 31.576 30.300 -0.313 0.000 1.268 166 R HN 0.582 nan 8.270 nan 0.000 0.475 167 T N -0.217 114.227 114.554 -0.185 0.000 2.786 167 T HA 0.492 4.842 4.350 -0.000 0.000 0.316 167 T C -1.769 172.846 174.700 -0.143 0.000 1.503 167 T CA -0.568 61.458 62.100 -0.124 0.000 1.019 167 T CB 2.016 70.843 68.868 -0.067 0.000 1.415 167 T HN 0.383 nan 8.240 nan 0.000 0.496 168 V N 3.174 123.030 119.914 -0.096 0.000 2.495 168 V HA 0.782 4.902 4.120 -0.000 0.000 0.298 168 V C 0.015 176.081 176.094 -0.047 0.000 1.031 168 V CA -0.596 61.656 62.300 -0.081 0.000 0.871 168 V CB 1.366 33.147 31.823 -0.071 0.000 0.988 168 V HN 0.862 nan 8.190 nan 0.000 0.432 169 V N 3.105 123.000 119.914 -0.033 0.000 2.914 169 V HA 0.778 4.898 4.120 -0.000 0.000 0.314 169 V C -2.822 173.265 176.094 -0.012 0.000 1.084 169 V CA -2.925 59.366 62.300 -0.015 0.000 0.963 169 V CB 1.956 33.780 31.823 0.002 0.000 1.025 169 V HN 0.662 nan 8.190 nan 0.000 0.432 170 P HA 0.394 nan 4.420 nan 0.000 0.268 170 P C -0.537 176.758 177.300 -0.008 0.000 1.205 170 P CA 0.162 63.255 63.100 -0.012 0.000 0.771 170 P CB 0.880 32.573 31.700 -0.012 0.000 0.858 171 A N 4.040 126.851 122.820 -0.016 0.000 2.644 171 A HA 0.405 4.725 4.320 -0.000 0.000 0.343 171 A C 0.240 177.798 177.584 -0.042 0.000 1.324 171 A CA -0.600 51.426 52.037 -0.019 0.000 0.846 171 A CB 0.021 19.011 19.000 -0.018 0.000 1.128 171 A HN 0.483 nan 8.150 nan 0.000 0.484 172 R N 0.678 121.156 120.500 -0.037 0.000 2.664 172 R HA 0.548 4.888 4.340 -0.000 0.000 0.286 172 R C -0.790 175.470 176.300 -0.067 0.000 0.967 172 R CA -0.422 55.646 56.100 -0.053 0.000 0.933 172 R CB 0.121 30.401 30.300 -0.035 0.000 1.146 172 R HN 0.354 nan 8.270 nan 0.000 0.468 173 C N 1.256 120.497 119.300 -0.097 0.000 2.642 173 C HA 0.353 4.813 4.460 -0.000 0.000 0.420 173 C C 1.712 176.669 174.990 -0.054 0.000 1.349 173 C CA 1.511 60.457 59.018 -0.121 0.000 1.821 173 C CB -0.487 27.168 27.740 -0.142 0.000 2.637 173 C HN 1.070 nan 8.230 nan 0.000 0.605 174 G N 2.309 111.094 108.800 -0.025 0.000 2.179 174 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 174 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 174 G C -0.073 174.844 174.900 0.029 0.000 0.977 174 G CA 0.247 45.359 45.100 0.020 0.000 0.641 174 G HN 0.759 nan 8.290 nan 0.000 0.533 175 V N 2.487 122.414 119.914 0.022 0.000 2.394 175 V HA 0.615 4.735 4.120 -0.000 0.000 0.282 175 V C 1.170 177.302 176.094 0.063 0.000 1.031 175 V CA -0.029 62.292 62.300 0.035 0.000 0.881 175 V CB 1.267 33.103 31.823 0.021 0.000 0.982 175 V HN 0.689 nan 8.190 nan 0.000 0.451 176 T N 1.979 116.579 114.554 0.076 0.000 2.860 176 T HA 0.243 4.593 4.350 -0.000 0.000 0.299 176 T C 1.225 176.005 174.700 0.133 0.000 1.045 176 T CA -0.413 61.753 62.100 0.110 0.000 1.071 176 T CB 1.337 70.274 68.868 0.115 0.000 0.985 176 T HN 0.195 nan 8.240 nan 0.000 0.537 177 V N 1.605 121.626 119.914 0.178 0.000 2.343 177 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 177 V C 3.022 179.320 176.094 0.340 0.000 1.051 177 V CA 2.069 64.500 62.300 0.217 0.000 1.036 177 V CB -0.954 30.970 31.823 0.169 0.000 0.654 177 V HN 0.940 nan 8.190 nan 0.000 0.451 178 R N 0.156 120.903 120.500 0.411 0.000 2.094 178 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 178 R C 2.000 178.338 176.300 0.064 0.000 1.137 178 R CA 2.313 58.550 56.100 0.230 0.000 0.943 178 R CB -0.427 29.935 30.300 0.103 0.000 0.850 178 R HN 0.500 nan 8.270 nan 0.000 0.433 179 D N -0.290 120.151 120.400 0.068 0.000 2.269 179 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 179 D C 1.784 178.107 176.300 0.039 0.000 0.963 179 D CA 0.984 55.002 54.000 0.030 0.000 0.864 179 D CB 0.047 40.862 40.800 0.025 0.000 0.936 179 D HN 0.215 nan 8.370 nan 0.000 0.505 180 S N 0.068 115.811 115.700 0.072 0.000 2.428 180 S HA 0.046 4.515 4.470 -0.000 0.000 0.230 180 S C 1.944 176.582 174.600 0.064 0.000 1.014 180 S CA 0.406 58.643 58.200 0.062 0.000 0.957 180 S CB 0.289 63.531 63.200 0.069 0.000 0.784 180 S HN 0.268 nan 8.310 nan 0.000 0.499 181 L N 0.698 121.977 121.223 0.094 0.000 2.638 181 L HA 0.246 4.586 4.340 -0.000 0.000 0.232 181 L C 2.104 178.989 176.870 0.026 0.000 1.099 181 L CA 0.102 55.000 54.840 0.096 0.000 0.883 181 L CB -0.123 42.075 42.059 0.230 0.000 1.136 181 L HN 0.209 nan 8.230 nan 0.000 0.492 182 K N 1.722 122.111 120.400 -0.018 0.000 2.089 182 K HA -0.292 4.028 4.320 -0.000 0.000 0.210 182 K C 2.069 178.645 176.600 -0.039 0.000 1.048 182 K CA 2.095 58.343 56.287 -0.066 0.000 0.926 182 K CB 0.032 32.489 32.500 -0.072 0.000 0.714 182 K HN 0.157 nan 8.250 nan 0.000 0.448 183 K N 0.069 120.458 120.400 -0.018 0.000 2.001 183 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 183 K C 2.065 178.660 176.600 -0.008 0.000 1.048 183 K CA 1.333 57.612 56.287 -0.014 0.000 0.932 183 K CB -0.347 32.148 32.500 -0.009 0.000 0.715 183 K HN 0.235 nan 8.250 nan 0.000 0.437 184 A N 1.556 124.377 122.820 0.001 0.000 1.940 184 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 184 A C 1.343 178.933 177.584 0.010 0.000 1.176 184 A CA 0.908 52.949 52.037 0.006 0.000 0.631 184 A CB -0.547 18.461 19.000 0.013 0.000 0.814 184 A HN 0.316 nan 8.150 nan 0.000 0.446 189 G N 1.395 110.195 108.800 -0.001 0.000 2.198 189 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 189 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 189 G C -0.056 174.842 174.900 -0.004 0.000 1.025 189 G CA 0.550 45.648 45.100 -0.004 0.000 0.769 189 G HN 0.148 nan 8.290 nan 0.000 0.507 190 L N -0.617 120.603 121.223 -0.005 0.000 2.333 190 L HA 0.830 5.170 4.340 -0.000 0.000 0.269 190 L C 0.395 177.241 176.870 -0.041 0.000 1.010 190 L CA -1.273 53.562 54.840 -0.007 0.000 0.818 190 L CB 2.136 44.206 42.059 0.019 0.000 1.306 190 L HN 0.204 nan 8.230 nan 0.000 0.430 191 I N 1.604 122.136 120.570 -0.063 0.000 2.646 191 I HA 0.353 4.523 4.170 -0.000 0.000 0.299 191 I C -1.933 174.056 176.117 -0.214 0.000 1.036 191 I CA -2.280 58.942 61.300 -0.130 0.000 1.074 191 I CB 3.081 41.018 38.000 -0.106 0.000 1.258 191 I HN 0.352 nan 8.210 nan 0.000 0.430 192 P HA -0.172 nan 4.420 nan 0.000 0.215 192 P C 0.912 177.867 177.300 -0.575 0.000 1.157 192 P CA 1.282 63.823 63.100 -0.931 0.000 0.874 192 P CB 0.120 30.994 31.700 -1.375 0.000 0.790 193 E N -0.810 119.174 120.200 -0.360 0.000 2.233 193 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 193 E C 1.699 178.287 176.600 -0.020 0.000 1.004 193 E CA 1.539 57.853 56.400 -0.143 0.000 0.819 193 E CB -1.005 28.637 29.700 -0.098 0.000 0.738 193 E HN 0.411 nan 8.360 nan 0.000 0.478 194 C N -1.263 118.028 119.300 -0.016 0.000 2.780 194 C HA 0.492 4.952 4.460 -0.000 0.000 0.287 194 C C 0.833 175.885 174.990 0.104 0.000 1.288 194 C CA -1.194 57.851 59.018 0.045 0.000 1.713 194 C CB -1.161 26.594 27.740 0.024 0.000 1.955 194 C HN 0.105 nan 8.230 nan 0.000 0.613 195 C N 0.510 119.920 119.300 0.183 0.000 3.044 195 C HA 0.935 5.395 4.460 -0.000 0.000 0.315 195 C C 0.374 175.615 174.990 0.418 0.000 1.320 195 C CA -0.008 59.187 59.018 0.294 0.000 1.582 195 C CB 1.194 29.152 27.740 0.364 0.000 2.039 195 C HN 0.746 nan 8.230 nan 0.000 0.466 196 A N 0.249 123.218 122.820 0.249 0.000 2.380 196 A HA 0.883 5.202 4.320 -0.000 0.000 0.315 196 A C -1.117 176.304 177.584 -0.272 0.000 1.101 196 A CA -0.471 51.537 52.037 -0.049 0.000 0.771 196 A CB 1.387 20.287 19.000 -0.167 0.000 1.287 196 A HN 1.254 nan 8.150 nan 0.000 0.436 197 V N 1.215 120.679 119.914 -0.749 0.000 2.823 197 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 197 V C -1.883 173.829 176.094 -0.636 0.000 1.072 197 V CA -0.601 61.326 62.300 -0.621 0.000 0.937 197 V CB 1.685 32.917 31.823 -0.984 0.000 1.013 197 V HN 0.821 nan 8.190 nan 0.000 0.430 198 Y N 4.486 124.725 120.300 -0.101 0.000 2.477 198 Y HA 0.634 5.184 4.550 -0.000 0.000 0.347 198 Y C 0.094 176.001 175.900 0.012 0.000 0.981 198 Y CA -0.819 57.249 58.100 -0.053 0.000 1.033 198 Y CB 1.700 40.140 38.460 -0.033 0.000 1.245 198 Y HN 0.542 nan 8.280 nan 0.000 0.455 199 R N 2.300 122.893 120.500 0.154 0.000 2.457 199 R HA 0.499 4.839 4.340 -0.000 0.000 0.284 199 R C -1.346 175.018 176.300 0.107 0.000 1.024 199 R CA -0.698 55.477 56.100 0.125 0.000 1.025 199 R CB 1.233 31.575 30.300 0.070 0.000 1.063 199 R HN 0.820 nan 8.270 nan 0.000 0.493 200 I N 2.420 123.052 120.570 0.102 0.000 2.392 200 I HA 0.241 4.411 4.170 -0.000 0.000 0.295 200 I C -0.527 175.600 176.117 0.017 0.000 0.985 200 I CA 0.011 61.318 61.300 0.012 0.000 1.221 200 I CB 1.591 39.577 38.000 -0.024 0.000 1.366 200 I HN 0.651 nan 8.210 nan 0.000 0.467 206 K N 3.960 124.429 120.400 0.114 0.000 2.358 206 K HA 0.551 4.871 4.320 -0.000 0.000 0.260 206 K C -2.813 173.907 176.600 0.200 0.000 0.956 206 K CA -2.042 54.330 56.287 0.141 0.000 0.834 206 K CB 2.653 35.184 32.500 0.052 0.000 1.102 206 K HN 0.515 nan 8.250 nan 0.000 0.431 207 P HA 0.211 nan 4.420 nan 0.000 0.275 207 P C -0.132 177.065 177.300 -0.173 0.000 1.227 207 P CA -0.299 62.700 63.100 -0.168 0.000 0.781 207 P CB 0.637 32.226 31.700 -0.185 0.000 0.906 208 I N -0.908 119.493 120.570 -0.282 0.000 2.846 208 I HA 0.728 4.898 4.170 -0.000 0.000 0.307 208 I C 0.150 176.088 176.117 -0.297 0.000 1.053 208 I CA -1.381 59.788 61.300 -0.219 0.000 1.050 208 I CB 2.212 40.116 38.000 -0.160 0.000 1.239 208 I HN 0.269 nan 8.210 nan 0.000 0.439 209 G N 2.637 111.330 108.800 -0.178 0.000 2.441 209 G HA2 0.073 4.033 3.960 -0.000 0.000 0.243 209 G HA3 0.073 4.033 3.960 -0.000 0.000 0.243 209 G C -0.187 174.645 174.900 -0.114 0.000 1.281 209 G CA -0.382 44.643 45.100 -0.126 0.000 0.854 209 G HN 0.954 nan 8.290 nan 0.000 0.560 210 W N 0.091 121.379 121.300 -0.021 0.000 2.392 210 W HA -0.018 4.642 4.660 -0.000 0.000 0.279 210 W C 1.465 177.988 176.519 0.007 0.000 1.225 210 W CA 0.468 57.808 57.345 -0.008 0.000 1.233 210 W CB 0.449 29.902 29.460 -0.011 0.000 1.122 210 W HN 0.423 nan 8.180 nan 0.000 0.561 211 D N -0.847 119.685 120.400 0.220 0.000 2.339 211 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 211 D C 0.357 176.724 176.300 0.112 0.000 1.050 211 D CA 0.555 54.644 54.000 0.148 0.000 0.856 211 D CB -0.331 40.534 40.800 0.109 0.000 0.922 211 D HN -0.142 nan 8.370 nan 0.000 0.518 212 T N 1.577 116.187 114.554 0.094 0.000 2.933 212 T HA -0.090 4.260 4.350 -0.000 0.000 0.306 212 T C 0.280 175.067 174.700 0.145 0.000 1.045 212 T CA 0.023 62.179 62.100 0.094 0.000 1.143 212 T CB 0.841 69.742 68.868 0.055 0.000 1.003 212 T HN -0.014 nan 8.240 nan 0.000 0.540 213 D N 2.267 122.793 120.400 0.210 0.000 2.358 213 D HA 0.018 4.658 4.640 -0.000 0.000 0.258 213 D C 0.923 177.363 176.300 0.234 0.000 1.223 213 D CA -0.226 53.918 54.000 0.240 0.000 0.886 213 D CB 0.277 41.287 40.800 0.351 0.000 1.120 213 D HN 0.550 nan 8.370 nan 0.000 0.482 214 I N 3.075 123.718 120.570 0.122 0.000 2.830 214 I HA -0.230 3.940 4.170 -0.000 0.000 0.263 214 I C 1.930 178.071 176.117 0.041 0.000 1.230 214 I CA 0.679 62.034 61.300 0.092 0.000 1.480 214 I CB 0.086 38.127 38.000 0.069 0.000 1.095 214 I HN 0.430 nan 8.210 nan 0.000 0.455 215 S N 0.165 115.835 115.700 -0.051 0.000 2.383 215 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 215 S C 1.566 176.029 174.600 -0.229 0.000 1.030 215 S CA 1.045 59.125 58.200 -0.200 0.000 1.002 215 S CB -1.053 61.935 63.200 -0.353 0.000 0.829 215 S HN 0.656 nan 8.310 nan 0.000 0.467 216 W N 1.587 122.893 121.300 0.011 0.000 2.421 216 W HA 0.264 4.924 4.660 -0.000 0.000 0.270 216 W C 1.586 178.111 176.519 0.010 0.000 1.233 216 W CA 0.035 57.386 57.345 0.009 0.000 1.226 216 W CB -0.319 29.145 29.460 0.007 0.000 1.121 216 W HN 0.288 nan 8.180 nan 0.000 0.579 217 L N -0.065 121.267 121.223 0.181 0.000 2.628 217 L HA 0.182 4.522 4.340 -0.000 0.000 0.229 217 L C 0.709 177.620 176.870 0.069 0.000 1.137 217 L CA -0.108 54.803 54.840 0.119 0.000 0.909 217 L CB -1.049 41.071 42.059 0.102 0.000 1.137 217 L HN -0.334 nan 8.230 nan 0.000 0.470 218 T N 1.153 115.729 114.554 0.038 0.000 2.891 218 T HA 0.163 4.513 4.350 -0.000 0.000 0.296 218 T C 1.339 176.056 174.700 0.028 0.000 1.025 218 T CA 1.289 63.397 62.100 0.013 0.000 1.149 218 T CB 0.707 69.563 68.868 -0.019 0.000 1.007 218 T HN 0.657 nan 8.240 nan 0.000 0.528 219 G N 2.624 111.439 108.800 0.025 0.000 2.199 219 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.254 219 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.254 219 G C 0.136 175.066 174.900 0.049 0.000 0.982 219 G CA -0.030 45.089 45.100 0.031 0.000 0.632 219 G HN 0.654 nan 8.290 nan 0.000 0.529 220 E N 0.822 121.058 120.200 0.060 0.000 2.312 220 E HA 0.435 4.785 4.350 -0.000 0.000 0.259 220 E C 0.171 176.833 176.600 0.102 0.000 1.122 220 E CA -0.332 56.118 56.400 0.082 0.000 0.922 220 E CB 0.638 30.389 29.700 0.086 0.000 1.109 220 E HN 0.593 nan 8.360 nan 0.000 0.442 221 E N 1.146 121.438 120.200 0.154 0.000 2.175 221 E HA 0.377 4.727 4.350 -0.000 0.000 0.278 221 E C -0.377 176.376 176.600 0.256 0.000 0.969 221 E CA -0.350 56.185 56.400 0.225 0.000 0.796 221 E CB 1.336 31.263 29.700 0.379 0.000 1.104 221 E HN 0.203 nan 8.360 nan 0.000 0.395 222 L N 2.339 123.680 121.223 0.196 0.000 2.334 222 L HA 0.500 4.840 4.340 -0.000 0.000 0.270 222 L C -0.463 176.547 176.870 0.234 0.000 1.018 222 L CA -0.901 54.068 54.840 0.215 0.000 0.811 222 L CB 1.025 43.141 42.059 0.094 0.000 1.271 222 L HN 0.518 nan 8.230 nan 0.000 0.443 223 H N -0.113 119.076 119.070 0.199 0.000 2.667 223 H HA 0.528 5.084 4.556 -0.000 0.000 0.353 223 H C -1.109 174.357 175.328 0.229 0.000 1.072 223 H CA -0.378 55.813 56.048 0.239 0.000 1.214 223 H CB 2.241 32.101 29.762 0.164 0.000 1.600 223 H HN 0.129 nan 8.280 nan 0.000 0.527 224 V N 3.615 123.696 119.914 0.279 0.000 2.448 224 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 224 V C -0.202 176.047 176.094 0.258 0.000 1.025 224 V CA -0.614 61.835 62.300 0.248 0.000 0.859 224 V CB 1.604 33.567 31.823 0.234 0.000 0.988 224 V HN 0.774 nan 8.190 nan 0.000 0.431 225 E N 2.679 123.046 120.200 0.278 0.000 2.256 225 E HA 0.558 4.908 4.350 -0.000 0.000 0.267 225 E C -1.232 175.490 176.600 0.203 0.000 0.892 225 E CA -0.836 55.706 56.400 0.237 0.000 0.775 225 E CB 2.789 32.657 29.700 0.281 0.000 1.207 225 E HN 0.439 nan 8.360 nan 0.000 0.420 226 V N 3.553 123.559 119.914 0.153 0.000 2.555 226 V HA 0.081 4.201 4.120 -0.000 0.000 0.286 226 V C 0.508 176.674 176.094 0.120 0.000 1.044 226 V CA -0.273 62.103 62.300 0.127 0.000 1.026 226 V CB 0.231 32.109 31.823 0.092 0.000 0.981 226 V HN 0.540 nan 8.190 nan 0.000 0.480 227 L N 3.846 125.139 121.223 0.116 0.000 2.483 227 L HA 0.172 4.512 4.340 -0.000 0.000 0.276 227 L C 0.930 177.847 176.870 0.078 0.000 1.213 227 L CA -0.227 54.674 54.840 0.102 0.000 0.843 227 L CB 0.155 42.272 42.059 0.097 0.000 1.107 227 L HN 0.602 nan 8.230 nan 0.000 0.487 228 E N 1.975 122.217 120.200 0.070 0.000 2.452 228 E HA -0.098 4.252 4.350 -0.000 0.000 0.261 228 E C -0.136 176.493 176.600 0.047 0.000 0.987 228 E CA 0.058 56.490 56.400 0.054 0.000 0.926 228 E CB 0.294 30.024 29.700 0.049 0.000 0.934 228 E HN 0.302 nan 8.360 nan 0.000 0.452 229 N N 3.048 121.770 118.700 0.037 0.000 2.819 229 N HA 0.042 4.782 4.740 -0.000 0.000 0.284 229 N C -1.547 173.980 175.510 0.028 0.000 1.196 229 N CA 0.024 53.091 53.050 0.028 0.000 1.114 229 N CB -0.136 38.362 38.487 0.018 0.000 1.437 229 N HN 0.062 nan 8.380 nan 0.000 0.518 230 V N 3.674 123.611 119.914 0.038 0.000 2.531 230 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 230 V C -1.946 174.184 176.094 0.060 0.000 1.034 230 V CA -1.629 60.696 62.300 0.042 0.000 0.865 230 V CB 1.789 33.636 31.823 0.040 0.000 0.995 230 V HN 0.433 nan 8.190 nan 0.000 0.424 231 P HA 0.186 nan 4.420 nan 0.000 0.265 231 P C -0.685 176.706 177.300 0.151 0.000 1.187 231 P CA 0.109 63.288 63.100 0.132 0.000 0.766 231 P CB 0.387 32.160 31.700 0.122 0.000 0.820 232 L N 1.487 122.857 121.223 0.245 0.000 2.360 232 L HA 0.270 4.610 4.340 -0.000 0.000 0.271 232 L C 1.669 178.494 176.870 -0.074 0.000 1.057 232 L CA -0.606 54.289 54.840 0.091 0.000 0.803 232 L CB 0.752 42.880 42.059 0.116 0.000 1.207 232 L HN 0.439 nan 8.230 nan 0.000 0.445 233 T N -4.094 110.401 114.554 -0.097 0.000 3.320 233 T HA -0.092 4.258 4.350 -0.000 0.000 0.262 233 T C 1.074 175.629 174.700 -0.242 0.000 1.187 233 T CA 0.721 62.747 62.100 -0.124 0.000 1.038 233 T CB -0.999 67.828 68.868 -0.069 0.000 0.939 233 T HN 0.798 nan 8.240 nan 0.000 0.550 234 T N -1.241 112.988 114.554 -0.541 0.000 3.244 234 T HA 0.343 4.693 4.350 -0.000 0.000 0.254 234 T C -0.051 174.244 174.700 -0.675 0.000 1.024 234 T CA -0.651 61.091 62.100 -0.597 0.000 0.920 234 T CB -0.538 68.019 68.868 -0.518 0.000 1.042 234 T HN 0.750 nan 8.240 nan 0.000 0.572 235 H N 0.000 119.072 119.070 0.003 0.000 2.539 235 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 235 H CA 0.000 56.050 56.048 0.003 0.000 1.023 235 H CB 0.000 29.764 29.762 0.004 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496