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 1y28_1_A DATA FIRST_RESID 152 DATA SEQUENCE IPDAMIVIDG HGIIQLFSTA AERLFGWSEL EAIGQNVNIL MPEPDRSRHD DATA SEQUENCE SYISRYRTTS DPHIIGIGAI VTGKRRDGTT FPMHLSIGEM QSGGEPYFTG DATA SEQUENCE FVRDLTEHQQ TQARLQELQ 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 152 I HA 0.000 nan 4.170 nan 0.000 0.288 152 I C 0.000 176.124 176.117 0.011 0.000 1.063 152 I CA 0.000 61.302 61.300 0.003 0.000 1.566 152 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 153 P HA 0.293 nan 4.420 nan 0.000 0.267 153 P C -0.623 176.716 177.300 0.065 0.000 1.201 153 P CA 0.030 63.163 63.100 0.056 0.000 0.775 153 P CB 0.795 32.528 31.700 0.055 0.000 0.854 154 D N -0.842 119.627 120.400 0.115 0.000 2.687 154 D HA 0.515 5.155 4.640 0.000 0.000 0.264 154 D C -0.936 175.444 176.300 0.134 0.000 1.091 154 D CA -0.569 53.507 54.000 0.127 0.000 1.123 154 D CB 1.578 42.483 40.800 0.174 0.000 1.407 154 D HN 0.319 nan 8.370 nan 0.000 0.591 155 A N 1.075 123.969 122.820 0.124 0.000 2.410 155 A HA 0.441 4.761 4.320 0.000 0.000 0.292 155 A C 0.103 177.738 177.584 0.085 0.000 1.232 155 A CA 0.010 52.092 52.037 0.075 0.000 0.893 155 A CB -0.718 18.341 19.000 0.099 0.000 1.131 155 A HN 0.449 nan 8.150 nan 0.000 0.530 156 M N 3.196 122.786 119.600 -0.017 0.000 2.456 156 M HA 0.858 5.338 4.480 0.000 0.000 0.324 156 M C -1.558 174.622 176.300 -0.200 0.000 1.124 156 M CA -0.280 54.927 55.300 -0.156 0.000 0.959 156 M CB 1.415 33.909 32.600 -0.176 0.000 1.692 156 M HN 0.401 nan 8.290 nan 0.000 0.444 157 I N 3.080 123.526 120.570 -0.206 0.000 2.730 157 I HA 0.652 4.822 4.170 0.000 0.000 0.298 157 I C -1.212 174.865 176.117 -0.066 0.000 1.089 157 I CA -1.187 60.066 61.300 -0.079 0.000 1.041 157 I CB 2.655 40.651 38.000 -0.007 0.000 1.235 157 I HN 0.541 nan 8.210 nan 0.000 0.423 158 V N 5.862 125.793 119.914 0.029 0.000 2.483 158 V HA 0.533 4.653 4.120 0.000 0.000 0.297 158 V C -0.238 175.923 176.094 0.111 0.000 1.027 158 V CA -0.498 61.843 62.300 0.069 0.000 0.855 158 V CB 1.760 33.637 31.823 0.090 0.000 0.995 158 V HN 0.577 nan 8.190 nan 0.000 0.424 159 I N 1.063 121.706 120.570 0.121 0.000 2.957 159 I HA 0.858 5.028 4.170 0.000 0.000 0.310 159 I C -0.430 175.668 176.117 -0.032 0.000 1.063 159 I CA -0.865 60.475 61.300 0.065 0.000 1.033 159 I CB 2.272 40.313 38.000 0.068 0.000 1.230 159 I HN 0.604 nan 8.210 nan 0.000 0.447 160 D N 2.002 122.281 120.400 -0.202 0.000 2.506 160 D HA 0.270 4.910 4.640 0.000 0.000 0.272 160 D C 1.208 177.374 176.300 -0.224 0.000 1.214 160 D CA -0.469 53.198 54.000 -0.554 0.000 1.067 160 D CB 0.561 41.032 40.800 -0.548 0.000 1.117 160 D HN 0.773 nan 8.370 nan 0.000 0.578 161 G N -1.923 106.672 108.800 -0.341 0.000 2.708 161 G HA2 -0.161 3.799 3.960 0.000 0.000 0.210 161 G HA3 -0.161 3.799 3.960 0.000 0.000 0.210 161 G C 0.604 175.337 174.900 -0.279 0.000 1.141 161 G CA 0.420 45.410 45.100 -0.185 0.000 0.788 161 G HN 0.515 nan 8.290 nan 0.000 0.531 162 H N -0.775 118.296 119.070 0.002 0.000 2.672 162 H HA 0.234 4.790 4.556 0.000 0.000 0.277 162 H C 1.966 177.295 175.328 0.003 0.000 1.074 162 H CA 0.171 56.218 56.048 -0.001 0.000 1.173 162 H CB 0.663 30.405 29.762 -0.034 0.000 1.558 162 H HN 0.356 nan 8.280 nan 0.000 0.539 163 G N 1.308 110.164 108.800 0.092 0.000 2.159 163 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 163 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 163 G C 0.186 175.080 174.900 -0.010 0.000 0.977 163 G CA -0.054 45.081 45.100 0.057 0.000 0.652 163 G HN 0.199 nan 8.290 nan 0.000 0.531 164 I N 1.740 122.306 120.570 -0.006 0.000 2.416 164 I HA 0.307 4.477 4.170 0.000 0.000 0.288 164 I C 1.456 177.545 176.117 -0.048 0.000 1.051 164 I CA -1.103 60.170 61.300 -0.044 0.000 1.375 164 I CB 0.625 38.607 38.000 -0.029 0.000 1.407 164 I HN 0.065 nan 8.210 nan 0.000 0.516 165 I N 6.479 127.004 120.570 -0.075 0.000 2.752 165 I HA -0.085 4.085 4.170 0.000 0.000 0.287 165 I C 1.277 177.394 176.117 0.000 0.000 1.188 165 I CA 0.288 61.563 61.300 -0.042 0.000 1.427 165 I CB 0.583 38.515 38.000 -0.114 0.000 1.365 165 I HN 0.590 nan 8.210 nan 0.000 0.585 166 Q N 5.391 125.229 119.800 0.063 0.000 2.471 166 Q HA 0.420 4.761 4.340 0.000 0.000 0.259 166 Q C -0.337 175.724 176.000 0.101 0.000 0.850 166 Q CA 0.579 56.441 55.803 0.098 0.000 0.981 166 Q CB 1.255 30.111 28.738 0.196 0.000 1.180 166 Q HN 0.547 nan 8.270 nan 0.000 0.571 167 L N 0.071 121.367 121.223 0.121 0.000 2.445 167 L HA 0.524 4.864 4.340 0.000 0.000 0.262 167 L C -1.445 175.554 176.870 0.216 0.000 0.974 167 L CA -0.780 54.140 54.840 0.133 0.000 0.822 167 L CB 2.418 44.529 42.059 0.087 0.000 1.339 167 L HN -0.121 nan 8.230 nan 0.000 0.409 168 F N 2.024 121.985 119.950 0.019 0.000 2.612 168 F HA 0.393 4.920 4.527 0.000 0.000 0.332 168 F C 0.429 176.266 175.800 0.061 0.000 1.167 168 F CA -0.661 57.358 58.000 0.033 0.000 0.970 168 F CB 1.745 40.765 39.000 0.034 0.000 1.234 168 F HN 0.496 nan 8.300 nan 0.000 0.453 169 S N 2.637 118.252 115.700 -0.142 0.000 2.584 169 S HA 0.092 4.562 4.470 0.000 0.000 0.270 169 S C 1.160 175.726 174.600 -0.057 0.000 1.346 169 S CA 0.113 58.272 58.200 -0.068 0.000 1.018 169 S CB 1.198 64.359 63.200 -0.065 0.000 0.899 169 S HN 0.696 nan 8.310 nan 0.000 0.542 170 T N 2.414 116.978 114.554 0.018 0.000 2.699 170 T HA -0.133 4.217 4.350 0.000 0.000 0.268 170 T C 2.134 176.846 174.700 0.020 0.000 1.036 170 T CA 1.812 63.938 62.100 0.044 0.000 1.147 170 T CB -0.938 67.956 68.868 0.043 0.000 0.862 170 T HN 0.867 nan 8.240 nan 0.000 0.446 171 A N 1.225 124.042 122.820 -0.006 0.000 1.969 171 A HA 0.229 4.549 4.320 0.000 0.000 0.218 171 A C 2.637 180.199 177.584 -0.037 0.000 1.169 171 A CA 1.669 53.701 52.037 -0.010 0.000 0.635 171 A CB -0.980 18.024 19.000 0.006 0.000 0.810 171 A HN 0.511 nan 8.150 nan 0.000 0.445 172 A N -0.109 122.632 122.820 -0.133 0.000 1.933 172 A HA -0.178 4.142 4.320 0.000 0.000 0.218 172 A C 1.898 179.473 177.584 -0.014 0.000 1.175 172 A CA 1.664 53.552 52.037 -0.248 0.000 0.628 172 A CB -0.499 17.904 19.000 -0.994 0.000 0.814 172 A HN 0.634 nan 8.150 nan 0.000 0.444 173 E N -0.453 119.793 120.200 0.076 0.000 2.085 173 E HA -0.200 4.150 4.350 0.000 0.000 0.194 173 E C 2.343 179.073 176.600 0.217 0.000 0.994 173 E CA 1.258 57.876 56.400 0.363 0.000 0.801 173 E CB -0.167 29.704 29.700 0.285 0.000 0.743 173 E HN 0.552 nan 8.360 nan 0.000 0.453 174 R N 0.164 120.717 120.500 0.088 0.000 2.092 174 R HA -0.120 4.220 4.340 0.000 0.000 0.231 174 R C 2.428 178.696 176.300 -0.054 0.000 1.119 174 R CA 0.749 56.857 56.100 0.014 0.000 0.970 174 R CB -0.331 29.962 30.300 -0.012 0.000 0.864 174 R HN 0.136 nan 8.270 nan 0.000 0.440 175 L N -0.064 121.106 121.223 -0.089 0.000 2.023 175 L HA -0.019 4.321 4.340 0.000 0.000 0.205 175 L C 1.693 178.339 176.870 -0.373 0.000 1.073 175 L CA 1.740 56.391 54.840 -0.315 0.000 0.745 175 L CB -0.319 41.490 42.059 -0.418 0.000 0.900 175 L HN -0.051 nan 8.230 nan 0.000 0.435 176 F N 0.020 120.043 119.950 0.122 0.000 2.664 176 F HA 0.310 4.837 4.527 0.000 0.000 0.296 176 F C 1.980 177.809 175.800 0.048 0.000 1.125 176 F CA 0.721 58.865 58.000 0.239 0.000 1.444 176 F CB -0.414 38.955 39.000 0.616 0.000 1.114 176 F HN 0.257 nan 8.300 nan 0.000 0.576 177 G N -0.893 108.000 108.800 0.156 0.000 2.179 177 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 177 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 177 G C -0.179 174.640 174.900 -0.136 0.000 0.977 177 G CA -0.267 44.787 45.100 -0.077 0.000 0.641 177 G HN 0.305 nan 8.290 nan 0.000 0.533 178 W N 1.298 122.741 121.300 0.238 0.000 2.496 178 W HA 0.668 5.328 4.660 0.000 0.000 0.327 178 W C 0.848 177.456 176.519 0.148 0.000 1.086 178 W CA -0.288 57.115 57.345 0.097 0.000 1.222 178 W CB 1.481 30.879 29.460 -0.103 0.000 1.304 178 W HN 0.417 nan 8.180 nan 0.000 0.547 179 S N 1.008 116.896 115.700 0.313 0.000 2.652 179 S HA 0.216 4.686 4.470 0.000 0.000 0.270 179 S C 0.925 175.631 174.600 0.178 0.000 1.243 179 S CA -0.386 57.958 58.200 0.240 0.000 0.999 179 S CB 1.365 64.657 63.200 0.154 0.000 0.973 179 S HN 0.665 nan 8.310 nan 0.000 0.544 180 E N 0.602 120.928 120.200 0.210 0.000 2.055 180 E HA -0.204 4.146 4.350 0.000 0.000 0.209 180 E C 1.884 178.501 176.600 0.030 0.000 1.036 180 E CA 1.994 58.490 56.400 0.161 0.000 0.849 180 E CB -0.526 29.266 29.700 0.153 0.000 0.767 180 E HN 0.644 nan 8.360 nan 0.000 0.461 181 L N 0.832 122.079 121.223 0.040 0.000 2.081 181 L HA -0.242 4.098 4.340 0.000 0.000 0.212 181 L C 2.390 179.242 176.870 -0.031 0.000 1.080 181 L CA 1.353 56.198 54.840 0.009 0.000 0.754 181 L CB -0.464 41.611 42.059 0.027 0.000 0.893 181 L HN 0.201 nan 8.230 nan 0.000 0.433 182 E N -0.068 120.123 120.200 -0.014 0.000 2.072 182 E HA -0.165 4.186 4.350 0.000 0.000 0.190 182 E C 2.299 178.754 176.600 -0.242 0.000 0.982 182 E CA 1.091 57.470 56.400 -0.036 0.000 0.803 182 E CB -0.144 29.655 29.700 0.165 0.000 0.755 182 E HN 0.510 nan 8.360 nan 0.000 0.453 183 A N 1.619 124.212 122.820 -0.377 0.000 1.854 183 A HA -0.116 4.204 4.320 0.000 0.000 0.214 183 A C 2.199 179.516 177.584 -0.445 0.000 1.192 183 A CA 0.746 52.372 52.037 -0.685 0.000 0.611 183 A CB -0.695 17.477 19.000 -1.379 0.000 0.832 183 A HN 0.108 nan 8.150 nan 0.000 0.442 184 I N -0.075 120.333 120.570 -0.270 0.000 2.253 184 I HA -0.393 3.777 4.170 0.000 0.000 0.234 184 I C 2.416 178.455 176.117 -0.129 0.000 0.978 184 I CA 1.783 63.003 61.300 -0.133 0.000 1.271 184 I CB -0.758 37.212 38.000 -0.049 0.000 0.978 184 I HN 0.426 nan 8.210 nan 0.000 0.394 185 G N -0.380 108.346 108.800 -0.124 0.000 2.776 185 G HA2 -0.057 3.903 3.960 0.000 0.000 0.209 185 G HA3 -0.057 3.903 3.960 0.000 0.000 0.209 185 G C 0.555 175.368 174.900 -0.145 0.000 1.145 185 G CA -0.000 45.035 45.100 -0.108 0.000 0.791 185 G HN 0.282 nan 8.290 nan 0.000 0.530 186 Q N -0.226 119.443 119.800 -0.218 0.000 2.221 186 Q HA 0.377 4.717 4.340 0.000 0.000 0.242 186 Q C 0.074 175.936 176.000 -0.230 0.000 0.940 186 Q CA -0.682 54.966 55.803 -0.258 0.000 0.896 186 Q CB 0.780 29.273 28.738 -0.408 0.000 1.226 186 Q HN 0.309 nan 8.270 nan 0.000 0.463 187 N N -0.375 118.200 118.700 -0.208 0.000 2.508 187 N HA -0.011 4.729 4.740 0.000 0.000 0.264 187 N C 0.600 175.966 175.510 -0.240 0.000 1.216 187 N CA -0.039 52.906 53.050 -0.175 0.000 0.943 187 N CB 0.803 39.208 38.487 -0.136 0.000 1.113 187 N HN 0.442 nan 8.380 nan 0.000 0.447 188 V N 2.925 122.697 119.914 -0.237 0.000 2.720 188 V HA -0.207 3.913 4.120 0.000 0.000 0.256 188 V C 1.561 177.441 176.094 -0.357 0.000 1.082 188 V CA 2.160 64.276 62.300 -0.306 0.000 1.101 188 V CB -1.102 30.536 31.823 -0.308 0.000 0.693 188 V HN 0.935 nan 8.190 nan 0.000 0.479 189 N N 1.683 120.190 118.700 -0.323 0.000 2.585 189 N HA -0.183 4.557 4.740 0.000 0.000 0.188 189 N C 1.450 176.869 175.510 -0.153 0.000 1.102 189 N CA 2.007 54.916 53.050 -0.235 0.000 0.920 189 N CB -1.114 37.297 38.487 -0.127 0.000 0.963 189 N HN 0.740 nan 8.380 nan 0.000 0.447 190 I N -3.359 117.089 120.570 -0.204 0.000 3.291 190 I HA 0.063 4.233 4.170 0.000 0.000 0.279 190 I C 0.905 176.996 176.117 -0.043 0.000 1.294 190 I CA 0.707 61.911 61.300 -0.160 0.000 1.428 190 I CB -0.196 37.585 38.000 -0.365 0.000 1.070 190 I HN 0.014 nan 8.210 nan 0.000 0.478 191 L N 2.187 123.350 121.223 -0.100 0.000 2.653 191 L HA 0.394 4.734 4.340 0.000 0.000 0.231 191 L C 0.364 177.321 176.870 0.145 0.000 1.153 191 L CA -0.104 54.739 54.840 0.006 0.000 0.933 191 L CB -0.232 41.598 42.059 -0.383 0.000 1.175 191 L HN 0.427 nan 8.230 nan 0.000 0.473 192 M N -1.689 117.967 119.600 0.094 0.000 2.520 192 M HA 0.654 5.134 4.480 0.000 0.000 0.283 192 M C -3.049 173.308 176.300 0.096 0.000 1.237 192 M CA -1.772 53.589 55.300 0.102 0.000 0.885 192 M CB 2.648 35.291 32.600 0.072 0.000 1.727 192 M HN -0.339 nan 8.290 nan 0.000 0.468 193 P HA 0.288 nan 4.420 nan 0.000 0.282 193 P C -0.970 176.369 177.300 0.065 0.000 1.287 193 P CA -0.127 63.022 63.100 0.081 0.000 0.792 193 P CB 0.687 32.433 31.700 0.077 0.000 1.163 194 E N 0.607 120.839 120.200 0.054 0.000 2.374 194 E HA 0.137 4.487 4.350 0.000 0.000 0.260 194 E C -1.265 175.364 176.600 0.049 0.000 1.101 194 E CA -1.471 54.955 56.400 0.044 0.000 0.907 194 E CB 0.071 29.790 29.700 0.032 0.000 1.014 194 E HN 0.413 nan 8.360 nan 0.000 0.427 195 P HA 0.010 nan 4.420 nan 0.000 0.240 195 P C 0.283 177.616 177.300 0.056 0.000 1.190 195 P CA 0.346 63.472 63.100 0.044 0.000 0.781 195 P CB 0.553 32.280 31.700 0.045 0.000 0.931 196 D N 0.897 121.363 120.400 0.110 0.000 2.104 196 D HA -0.177 4.463 4.640 0.000 0.000 0.194 196 D C 2.071 178.427 176.300 0.093 0.000 0.994 196 D CA 1.020 55.134 54.000 0.191 0.000 0.830 196 D CB -0.393 40.560 40.800 0.256 0.000 0.959 196 D HN 0.166 nan 8.370 nan 0.000 0.452 197 R N 0.559 121.100 120.500 0.069 0.000 2.168 197 R HA -0.182 4.158 4.340 0.000 0.000 0.242 197 R C 2.181 178.471 176.300 -0.017 0.000 1.123 197 R CA 2.188 58.305 56.100 0.028 0.000 0.928 197 R CB -0.293 30.019 30.300 0.020 0.000 0.873 197 R HN 0.011 nan 8.270 nan 0.000 0.434 198 S N -0.444 115.233 115.700 -0.039 0.000 2.481 198 S HA 0.012 4.482 4.470 0.000 0.000 0.231 198 S C 1.552 176.067 174.600 -0.142 0.000 0.996 198 S CA 0.819 58.978 58.200 -0.069 0.000 0.942 198 S CB -0.003 63.167 63.200 -0.049 0.000 0.768 198 S HN 0.370 nan 8.310 nan 0.000 0.520 199 R N -0.422 119.932 120.500 -0.244 0.000 2.290 199 R HA 0.192 4.532 4.340 0.000 0.000 0.197 199 R C 1.862 177.599 176.300 -0.938 0.000 0.913 199 R CA 0.001 55.781 56.100 -0.534 0.000 1.040 199 R CB -0.140 29.800 30.300 -0.599 0.000 0.992 199 R HN 0.398 nan 8.270 nan 0.000 0.500 200 H N 1.781 120.477 119.070 -0.623 0.000 2.353 200 H HA -0.155 4.401 4.556 0.000 0.000 0.298 200 H C 0.844 176.036 175.328 -0.227 0.000 1.103 200 H CA 1.759 57.580 56.048 -0.379 0.000 1.293 200 H CB 0.351 30.067 29.762 -0.076 0.000 1.372 200 H HN 0.171 nan 8.280 nan 0.000 0.501 201 D N -0.320 120.037 120.400 -0.070 0.000 2.144 201 D HA -0.131 4.509 4.640 0.000 0.000 0.199 201 D C 2.348 178.601 176.300 -0.080 0.000 0.984 201 D CA 1.494 55.480 54.000 -0.024 0.000 0.834 201 D CB -0.224 40.567 40.800 -0.014 0.000 0.955 201 D HN 0.486 nan 8.370 nan 0.000 0.465 202 S N -0.220 115.376 115.700 -0.174 0.000 2.453 202 S HA -0.148 4.323 4.470 0.000 0.000 0.231 202 S C 1.975 176.555 174.600 -0.034 0.000 1.005 202 S CA 0.386 58.517 58.200 -0.115 0.000 0.949 202 S CB -0.458 62.658 63.200 -0.140 0.000 0.774 202 S HN 0.147 nan 8.310 nan 0.000 0.510 203 Y N 1.855 122.064 120.300 -0.151 0.000 2.184 203 Y HA 0.206 4.756 4.550 0.000 0.000 0.290 203 Y C 2.331 178.108 175.900 -0.204 0.000 1.129 203 Y CA -0.206 57.764 58.100 -0.215 0.000 1.144 203 Y CB -0.926 37.301 38.460 -0.387 0.000 0.995 203 Y HN 0.252 nan 8.280 nan 0.000 0.513 204 I N -1.033 119.505 120.570 -0.052 0.000 2.179 204 I HA -0.314 3.856 4.170 0.000 0.000 0.242 204 I C 2.677 178.809 176.117 0.025 0.000 1.088 204 I CA 1.722 62.983 61.300 -0.065 0.000 1.357 204 I CB -0.543 37.431 38.000 -0.043 0.000 1.051 204 I HN 0.164 nan 8.210 nan 0.000 0.409 205 S N 0.879 116.591 115.700 0.020 0.000 2.359 205 S HA -0.257 4.213 4.470 0.000 0.000 0.224 205 S C 2.311 176.917 174.600 0.011 0.000 1.035 205 S CA 1.491 59.705 58.200 0.022 0.000 1.018 205 S CB -0.316 62.893 63.200 0.015 0.000 0.876 205 S HN 0.309 nan 8.310 nan 0.000 0.448 206 R N -1.085 119.425 120.500 0.018 0.000 2.091 206 R HA -0.160 4.180 4.340 0.000 0.000 0.238 206 R C 2.271 178.566 176.300 -0.008 0.000 1.136 206 R CA 1.910 58.013 56.100 0.006 0.000 0.959 206 R CB -0.657 29.656 30.300 0.022 0.000 0.856 206 R HN 0.651 nan 8.270 nan 0.000 0.437 207 Y N 1.160 121.390 120.300 -0.117 0.000 2.200 207 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 207 Y C 2.084 177.955 175.900 -0.048 0.000 1.137 207 Y CA 1.504 59.527 58.100 -0.129 0.000 1.163 207 Y CB -0.104 38.247 38.460 -0.182 0.000 0.988 207 Y HN -0.026 nan 8.280 nan 0.000 0.518 208 R N -0.620 119.769 120.500 -0.185 0.000 2.120 208 R HA -0.120 4.220 4.340 0.000 0.000 0.234 208 R C 2.254 178.437 176.300 -0.195 0.000 1.123 208 R CA 1.864 57.839 56.100 -0.207 0.000 0.975 208 R CB -0.604 29.681 30.300 -0.024 0.000 0.866 208 R HN 0.553 nan 8.270 nan 0.000 0.446 209 T N -2.231 112.243 114.554 -0.134 0.000 2.939 209 T HA -0.069 4.281 4.350 0.000 0.000 0.254 209 T C 2.111 176.742 174.700 -0.114 0.000 1.041 209 T CA 1.267 63.308 62.100 -0.097 0.000 1.142 209 T CB -0.274 68.563 68.868 -0.052 0.000 0.874 209 T HN 0.290 nan 8.240 nan 0.000 0.452 210 T N -0.994 113.486 114.554 -0.123 0.000 3.067 210 T HA 0.155 4.505 4.350 0.000 0.000 0.261 210 T C 1.489 176.105 174.700 -0.140 0.000 1.110 210 T CA 1.032 63.074 62.100 -0.097 0.000 1.113 210 T CB -0.673 68.162 68.868 -0.056 0.000 0.917 210 T HN 0.559 nan 8.240 nan 0.000 0.499 211 S N 0.676 116.189 115.700 -0.312 0.000 3.445 211 S HA -0.222 4.248 4.470 0.000 0.000 0.319 211 S C -0.372 174.173 174.600 -0.091 0.000 1.209 211 S CA 0.968 58.926 58.200 -0.403 0.000 0.934 211 S CB -2.092 60.983 63.200 -0.207 0.000 0.999 211 S HN 0.895 nan 8.310 nan 0.000 0.582 212 D N 1.769 122.190 120.400 0.034 0.000 2.453 212 D HA 0.477 5.117 4.640 0.000 0.000 0.238 212 D C -1.824 174.598 176.300 0.203 0.000 1.088 212 D CA -1.692 52.393 54.000 0.141 0.000 0.854 212 D CB 1.340 42.175 40.800 0.059 0.000 1.076 212 D HN 0.210 nan 8.370 nan 0.000 0.533 213 P HA 0.111 nan 4.420 nan 0.000 0.274 213 P C -0.274 177.064 177.300 0.064 0.000 1.231 213 P CA 0.040 63.111 63.100 -0.048 0.000 0.790 213 P CB 1.334 32.994 31.700 -0.066 0.000 0.951 214 H N 0.518 119.497 119.070 -0.152 0.000 3.255 214 H HA 0.320 4.876 4.556 0.000 0.000 0.256 214 H C 1.363 176.594 175.328 -0.161 0.000 1.049 214 H CA 0.008 55.973 56.048 -0.139 0.000 1.202 214 H CB 1.050 30.712 29.762 -0.167 0.000 1.497 214 H HN 0.246 nan 8.280 nan 0.000 0.503 215 I N 0.360 120.879 120.570 -0.084 0.000 4.228 215 I HA 0.078 4.248 4.170 0.000 0.000 0.298 215 I C 0.217 176.274 176.117 -0.100 0.000 1.206 215 I CA 0.006 61.240 61.300 -0.111 0.000 1.322 215 I CB 1.100 39.008 38.000 -0.153 0.000 1.411 215 I HN -0.013 nan 8.210 nan 0.000 0.454 216 I N 2.757 123.229 120.570 -0.164 0.000 2.821 216 I HA -0.074 4.096 4.170 0.000 0.000 0.294 216 I C 1.466 177.563 176.117 -0.032 0.000 1.210 216 I CA 1.280 62.514 61.300 -0.110 0.000 1.430 216 I CB -0.038 37.835 38.000 -0.210 0.000 1.356 216 I HN 0.554 nan 8.210 nan 0.000 0.563 217 G N 5.238 114.049 108.800 0.018 0.000 2.175 217 G HA2 -0.292 3.668 3.960 0.000 0.000 0.265 217 G HA3 -0.292 3.668 3.960 0.000 0.000 0.265 217 G C 0.616 175.532 174.900 0.027 0.000 0.979 217 G CA 0.777 45.898 45.100 0.034 0.000 0.663 217 G HN 0.687 nan 8.290 nan 0.000 0.533 218 I N -0.727 119.852 120.570 0.016 0.000 4.046 218 I HA 0.461 4.631 4.170 0.000 0.000 0.285 218 I C 1.452 177.584 176.117 0.026 0.000 1.183 218 I CA 0.625 61.934 61.300 0.014 0.000 1.337 218 I CB 0.589 38.585 38.000 -0.006 0.000 1.478 218 I HN 1.017 nan 8.210 nan 0.000 0.452 219 G N 1.794 110.590 108.800 -0.006 0.000 2.712 219 G HA2 0.259 4.219 3.960 0.000 0.000 0.686 219 G HA3 0.259 4.219 3.960 0.000 0.000 0.686 219 G C -0.763 174.054 174.900 -0.138 0.000 1.321 219 G CA -0.362 44.707 45.100 -0.050 0.000 0.813 219 G HN 0.865 nan 8.290 nan 0.000 0.599 220 A N 0.218 122.830 122.820 -0.346 0.000 2.608 220 A HA 0.788 5.108 4.320 0.000 0.000 0.292 220 A C -0.714 176.678 177.584 -0.319 0.000 1.066 220 A CA -0.372 51.520 52.037 -0.242 0.000 0.676 220 A CB 1.117 20.013 19.000 -0.173 0.000 1.277 220 A HN 1.529 nan 8.150 nan 0.000 0.413 221 I N 1.787 122.272 120.570 -0.143 0.000 2.339 221 I HA 0.567 4.737 4.170 0.000 0.000 0.290 221 I C -0.086 175.981 176.117 -0.084 0.000 0.994 221 I CA -0.753 60.497 61.300 -0.085 0.000 1.191 221 I CB 1.519 39.517 38.000 -0.004 0.000 1.343 221 I HN 0.702 nan 8.210 nan 0.000 0.458 222 V N 1.791 121.649 119.914 -0.093 0.000 3.156 222 V HA 0.621 4.741 4.120 0.000 0.000 0.310 222 V C -0.307 175.710 176.094 -0.128 0.000 1.234 222 V CA -0.649 61.598 62.300 -0.088 0.000 1.065 222 V CB 1.904 33.682 31.823 -0.075 0.000 1.088 222 V HN 0.576 nan 8.190 nan 0.000 0.451 223 T N 1.486 115.972 114.554 -0.112 0.000 2.744 223 T HA 0.722 5.072 4.350 0.000 0.000 0.291 223 T C 0.234 174.815 174.700 -0.198 0.000 0.957 223 T CA 0.380 62.381 62.100 -0.165 0.000 1.002 223 T CB 0.835 69.664 68.868 -0.066 0.000 0.919 223 T HN 1.296 nan 8.240 nan 0.000 0.468 224 G N 1.887 110.392 108.800 -0.491 0.000 2.461 224 G HA2 0.663 4.623 3.960 0.000 0.000 0.329 224 G HA3 0.663 4.623 3.960 0.000 0.000 0.329 224 G C -1.109 173.819 174.900 0.047 0.000 1.170 224 G CA -0.719 44.203 45.100 -0.297 0.000 0.935 224 G HN 0.630 nan 8.290 nan 0.000 0.492 225 K N 0.263 120.916 120.400 0.421 0.000 2.471 225 K HA 0.422 4.742 4.320 0.000 0.000 0.252 225 K C 0.075 177.039 176.600 0.606 0.000 0.938 225 K CA -0.688 55.866 56.287 0.446 0.000 0.796 225 K CB 1.669 34.340 32.500 0.284 0.000 1.161 225 K HN 0.533 nan 8.250 nan 0.000 0.425 226 R N 1.683 122.446 120.500 0.438 0.000 2.580 226 R HA 0.256 4.596 4.340 0.000 0.000 0.267 226 R C 1.263 177.649 176.300 0.144 0.000 1.125 226 R CA -0.501 55.772 56.100 0.287 0.000 1.188 226 R CB 0.504 30.829 30.300 0.041 0.000 1.155 226 R HN 0.605 nan 8.270 nan 0.000 0.586 227 R N 1.008 121.385 120.500 -0.205 0.000 2.092 227 R HA -0.132 4.208 4.340 0.000 0.000 0.231 227 R C 0.977 177.117 176.300 -0.267 0.000 1.119 227 R CA 1.993 57.748 56.100 -0.576 0.000 0.970 227 R CB -0.190 29.226 30.300 -1.472 0.000 0.864 227 R HN 0.716 nan 8.270 nan 0.000 0.440 228 D N -0.988 119.299 120.400 -0.189 0.000 2.390 228 D HA -0.005 4.635 4.640 0.000 0.000 0.235 228 D C 1.072 177.354 176.300 -0.030 0.000 1.040 228 D CA 1.034 54.970 54.000 -0.106 0.000 0.923 228 D CB 0.020 40.763 40.800 -0.095 0.000 0.886 228 D HN 0.456 nan 8.370 nan 0.000 0.532 229 G N -0.189 108.619 108.800 0.014 0.000 2.225 229 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 229 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 229 G C 0.541 175.491 174.900 0.083 0.000 0.988 229 G CA 0.593 45.730 45.100 0.062 0.000 0.625 229 G HN 0.841 nan 8.290 nan 0.000 0.527 230 T N 0.435 115.032 114.554 0.073 0.000 2.913 230 T HA 0.563 4.913 4.350 0.000 0.000 0.297 230 T C 0.564 175.378 174.700 0.189 0.000 1.029 230 T CA 0.764 62.920 62.100 0.095 0.000 1.104 230 T CB 1.662 70.559 68.868 0.050 0.000 0.964 230 T HN 1.288 nan 8.240 nan 0.000 0.532 231 T N -0.006 114.667 114.554 0.199 0.000 2.952 231 T HA 0.774 5.124 4.350 0.000 0.000 0.286 231 T C -0.651 174.266 174.700 0.361 0.000 1.024 231 T CA -0.981 61.279 62.100 0.266 0.000 1.029 231 T CB 1.063 70.014 68.868 0.138 0.000 1.094 231 T HN 1.008 nan 8.240 nan 0.000 0.515 232 F N -1.775 118.202 119.950 0.046 0.000 2.703 232 F HA 0.750 5.277 4.527 0.000 0.000 0.308 232 F C -3.337 172.487 175.800 0.040 0.000 1.126 232 F CA -2.688 55.329 58.000 0.029 0.000 0.959 232 F CB 0.480 39.479 39.000 -0.002 0.000 1.297 232 F HN 0.478 nan 8.300 nan 0.000 0.441 233 P HA 0.498 nan 4.420 nan 0.000 0.278 233 P C -1.220 176.037 177.300 -0.072 0.000 1.238 233 P CA -0.210 62.849 63.100 -0.068 0.000 0.794 233 P CB 1.792 33.516 31.700 0.041 0.000 0.955 234 M N 0.222 119.751 119.600 -0.117 0.000 2.471 234 M HA 0.413 4.893 4.480 0.000 0.000 0.284 234 M C -1.214 175.102 176.300 0.026 0.000 1.203 234 M CA -0.893 54.398 55.300 -0.015 0.000 0.915 234 M CB 2.479 35.013 32.600 -0.111 0.000 1.734 234 M HN 0.266 nan 8.290 nan 0.000 0.485 235 H N 2.389 121.466 119.070 0.012 0.000 2.467 235 H HA 0.743 5.300 4.556 0.000 0.000 0.331 235 H C -2.203 173.154 175.328 0.050 0.000 1.120 235 H CA -0.487 55.566 56.048 0.009 0.000 1.270 235 H CB 1.866 31.624 29.762 -0.007 0.000 1.466 235 H HN 0.792 nan 8.280 nan 0.000 0.504 236 L N 3.656 124.597 121.223 -0.470 0.000 2.385 236 L HA 0.389 4.729 4.340 0.000 0.000 0.273 236 L C -1.198 175.560 176.870 -0.187 0.000 0.990 236 L CA -0.204 54.539 54.840 -0.161 0.000 0.821 236 L CB 2.049 44.053 42.059 -0.091 0.000 1.279 236 L HN 0.489 nan 8.230 nan 0.000 0.412 237 S N 5.607 121.370 115.700 0.105 0.000 2.500 237 S HA 0.738 5.209 4.470 0.000 0.000 0.301 237 S C -0.666 174.051 174.600 0.195 0.000 1.092 237 S CA -0.415 57.891 58.200 0.175 0.000 1.030 237 S CB 1.349 64.732 63.200 0.305 0.000 1.031 237 S HN 0.514 nan 8.310 nan 0.000 0.483 238 I N 2.129 122.775 120.570 0.127 0.000 2.418 238 I HA 0.541 4.711 4.170 0.000 0.000 0.287 238 I C 0.502 176.718 176.117 0.165 0.000 1.008 238 I CA -0.579 60.791 61.300 0.118 0.000 1.104 238 I CB 1.927 39.929 38.000 0.004 0.000 1.264 238 I HN 0.717 nan 8.210 nan 0.000 0.438 239 G N 4.014 112.948 108.800 0.223 0.000 2.417 239 G HA2 0.541 4.501 3.960 0.000 0.000 0.334 239 G HA3 0.541 4.501 3.960 0.000 0.000 0.334 239 G C -1.263 173.780 174.900 0.239 0.000 1.150 239 G CA -0.342 44.891 45.100 0.222 0.000 0.923 239 G HN 0.630 nan 8.290 nan 0.000 0.485 240 E N 0.741 121.058 120.200 0.194 0.000 2.183 240 E HA 0.645 4.995 4.350 0.000 0.000 0.271 240 E C -0.448 176.163 176.600 0.018 0.000 0.919 240 E CA -0.545 55.931 56.400 0.127 0.000 0.781 240 E CB 1.283 31.114 29.700 0.219 0.000 1.140 240 E HN 0.408 nan 8.360 nan 0.000 0.402 241 M N 1.874 121.420 119.600 -0.089 0.000 2.704 241 M HA 0.377 4.857 4.480 0.000 0.000 0.284 241 M C -1.185 175.065 176.300 -0.083 0.000 1.275 241 M CA -1.020 54.246 55.300 -0.056 0.000 0.811 241 M CB 2.556 35.136 32.600 -0.034 0.000 1.741 241 M HN 0.320 nan 8.290 nan 0.000 0.458 242 Q N 1.012 120.776 119.800 -0.060 0.000 2.347 242 Q HA 0.668 5.008 4.340 0.000 0.000 0.271 242 Q C -1.558 174.391 176.000 -0.085 0.000 1.064 242 Q CA -0.379 55.398 55.803 -0.044 0.000 0.800 242 Q CB 2.531 31.249 28.738 -0.033 0.000 1.304 242 Q HN 0.722 nan 8.270 nan 0.000 0.438 243 S N -0.166 115.486 115.700 -0.080 0.000 2.566 243 S HA 0.554 5.024 4.470 0.000 0.000 0.273 243 S C 0.105 174.677 174.600 -0.047 0.000 1.157 243 S CA 0.403 58.497 58.200 -0.177 0.000 0.938 243 S CB 1.000 63.883 63.200 -0.529 0.000 1.087 243 S HN 0.911 nan 8.310 nan 0.000 0.474 244 G N 2.710 111.487 108.800 -0.038 0.000 2.305 244 G HA2 0.014 3.974 3.960 0.000 0.000 0.287 244 G HA3 0.014 3.974 3.960 0.000 0.000 0.287 244 G C 1.460 176.381 174.900 0.034 0.000 1.036 244 G CA 1.094 46.199 45.100 0.009 0.000 0.887 244 G HN 2.302 nan 8.290 nan 0.000 0.505 245 G N -1.702 107.109 108.800 0.018 0.000 2.302 245 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 245 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 245 G C 0.338 175.254 174.900 0.027 0.000 0.995 245 G CA 1.279 46.389 45.100 0.017 0.000 0.622 245 G HN 0.969 nan 8.290 nan 0.000 0.538 246 E N 1.310 121.551 120.200 0.068 0.000 2.222 246 E HA 0.513 4.863 4.350 0.000 0.000 0.272 246 E C -2.305 174.344 176.600 0.082 0.000 0.982 246 E CA -2.129 54.304 56.400 0.056 0.000 0.842 246 E CB 1.682 31.420 29.700 0.063 0.000 1.144 246 E HN 0.270 nan 8.360 nan 0.000 0.397 247 P HA 0.270 nan 4.420 nan 0.000 0.284 247 P C -1.094 176.046 177.300 -0.267 0.000 1.253 247 P CA -0.202 62.795 63.100 -0.171 0.000 0.800 247 P CB 0.603 32.149 31.700 -0.257 0.000 0.961 248 Y N 0.974 120.972 120.300 -0.502 0.000 2.576 248 Y HA 0.570 5.120 4.550 0.000 0.000 0.346 248 Y C -0.170 175.352 175.900 -0.629 0.000 1.018 248 Y CA -0.519 57.353 58.100 -0.380 0.000 1.050 248 Y CB 1.815 40.170 38.460 -0.175 0.000 1.280 248 Y HN 0.208 nan 8.280 nan 0.000 0.474 249 F N -0.006 120.019 119.950 0.125 0.000 2.556 249 F HA 0.557 5.084 4.527 0.000 0.000 0.314 249 F C -0.233 175.585 175.800 0.031 0.000 1.106 249 F CA -0.908 57.133 58.000 0.068 0.000 0.911 249 F CB 2.309 41.330 39.000 0.034 0.000 1.190 249 F HN 0.184 nan 8.300 nan 0.000 0.448 250 T N 1.910 116.565 114.554 0.168 0.000 2.779 250 T HA 0.635 4.985 4.350 0.000 0.000 0.280 250 T C 0.014 174.635 174.700 -0.132 0.000 0.987 250 T CA -0.763 61.311 62.100 -0.043 0.000 0.966 250 T CB 1.275 70.089 68.868 -0.091 0.000 0.933 250 T HN 0.828 nan 8.240 nan 0.000 0.442 251 G N 2.046 110.696 108.800 -0.250 0.000 2.416 251 G HA2 0.657 4.617 3.960 0.000 0.000 0.324 251 G HA3 0.657 4.617 3.960 0.000 0.000 0.324 251 G C -1.234 173.453 174.900 -0.355 0.000 1.194 251 G CA -0.504 44.490 45.100 -0.178 0.000 0.922 251 G HN 0.565 nan 8.290 nan 0.000 0.467 252 F N 1.893 121.902 119.950 0.098 0.000 2.402 252 F HA 0.441 4.968 4.527 0.000 0.000 0.355 252 F C 0.167 176.048 175.800 0.135 0.000 1.123 252 F CA -0.769 57.294 58.000 0.105 0.000 1.021 252 F CB 2.385 41.442 39.000 0.095 0.000 1.160 252 F HN 0.184 nan 8.300 nan 0.000 0.451 253 V N 3.871 123.963 119.914 0.297 0.000 2.435 253 V HA 0.600 4.720 4.120 0.000 0.000 0.290 253 V C -0.377 175.858 176.094 0.236 0.000 1.030 253 V CA -0.825 61.637 62.300 0.270 0.000 0.881 253 V CB 1.733 33.752 31.823 0.325 0.000 0.983 253 V HN 0.523 nan 8.190 nan 0.000 0.445 254 R N 2.659 123.295 120.500 0.227 0.000 2.409 254 R HA 0.406 4.746 4.340 0.000 0.000 0.313 254 R C -0.853 175.560 176.300 0.188 0.000 0.953 254 R CA -0.556 55.649 56.100 0.175 0.000 0.849 254 R CB 0.936 31.318 30.300 0.137 0.000 1.171 254 R HN 0.798 nan 8.270 nan 0.000 0.458 255 D N 3.609 124.118 120.400 0.182 0.000 2.383 255 D HA 0.073 4.713 4.640 0.000 0.000 0.252 255 D C -0.098 176.342 176.300 0.233 0.000 1.166 255 D CA -0.038 54.106 54.000 0.239 0.000 0.879 255 D CB 0.882 41.750 40.800 0.113 0.000 1.164 255 D HN 0.388 nan 8.370 nan 0.000 0.462 256 L N 3.741 125.116 121.223 0.254 0.000 2.910 256 L HA 0.168 4.508 4.340 0.000 0.000 0.252 256 L C 2.012 179.037 176.870 0.260 0.000 1.195 256 L CA 0.118 55.118 54.840 0.266 0.000 1.003 256 L CB -0.444 41.688 42.059 0.121 0.000 1.328 256 L HN 0.460 nan 8.230 nan 0.000 0.540 257 T N -0.594 114.094 114.554 0.222 0.000 2.607 257 T HA -0.279 4.071 4.350 0.000 0.000 0.267 257 T C 1.698 176.454 174.700 0.094 0.000 1.049 257 T CA 2.033 64.224 62.100 0.152 0.000 1.162 257 T CB 0.084 69.010 68.868 0.097 0.000 0.863 257 T HN 0.424 nan 8.240 nan 0.000 0.424 258 E N 0.205 120.431 120.200 0.044 0.000 2.033 258 E HA -0.266 4.085 4.350 0.000 0.000 0.199 258 E C 2.168 178.733 176.600 -0.059 0.000 1.011 258 E CA 1.469 57.839 56.400 -0.051 0.000 0.815 258 E CB -0.151 29.462 29.700 -0.144 0.000 0.755 258 E HN 0.622 nan 8.360 nan 0.000 0.451 259 H N 0.080 119.165 119.070 0.025 0.000 2.289 259 H HA -0.213 4.343 4.556 0.000 0.000 0.294 259 H C 2.307 177.649 175.328 0.024 0.000 1.095 259 H CA 2.037 58.098 56.048 0.023 0.000 1.256 259 H CB -0.389 29.389 29.762 0.027 0.000 1.359 259 H HN 0.401 nan 8.280 nan 0.000 0.487 260 Q N 0.808 120.707 119.800 0.165 0.000 2.061 260 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 260 Q C 2.267 178.304 176.000 0.062 0.000 0.984 260 Q CA 1.489 57.352 55.803 0.101 0.000 0.846 260 Q CB 0.115 28.910 28.738 0.096 0.000 0.902 260 Q HN 0.559 nan 8.270 nan 0.000 0.421 261 Q N -0.635 119.193 119.800 0.047 0.000 2.020 261 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 261 Q C 2.170 178.177 176.000 0.012 0.000 0.982 261 Q CA 1.986 57.803 55.803 0.023 0.000 0.838 261 Q CB -0.107 28.637 28.738 0.009 0.000 0.899 261 Q HN 0.409 nan 8.270 nan 0.000 0.423 262 T N 1.158 115.712 114.554 0.001 0.000 2.652 262 T HA -0.278 4.072 4.350 0.000 0.000 0.267 262 T C 1.796 176.503 174.700 0.012 0.000 1.039 262 T CA 1.768 63.864 62.100 -0.006 0.000 1.153 262 T CB -0.378 68.474 68.868 -0.026 0.000 0.863 262 T HN 0.391 nan 8.240 nan 0.000 0.428 263 Q N 0.871 120.689 119.800 0.029 0.000 2.112 263 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 263 Q C 2.409 178.423 176.000 0.024 0.000 0.987 263 Q CA 1.778 57.600 55.803 0.033 0.000 0.858 263 Q CB -0.357 28.410 28.738 0.049 0.000 0.905 263 Q HN 0.545 nan 8.270 nan 0.000 0.420 264 A N 0.623 123.458 122.820 0.025 0.000 1.898 264 A HA -0.176 4.144 4.320 0.000 0.000 0.216 264 A C 2.117 179.709 177.584 0.014 0.000 1.181 264 A CA 1.505 53.554 52.037 0.020 0.000 0.620 264 A CB -0.537 18.477 19.000 0.023 0.000 0.819 264 A HN 0.327 nan 8.150 nan 0.000 0.442 265 R N 0.097 120.603 120.500 0.010 0.000 2.066 265 R HA 0.030 4.370 4.340 0.000 0.000 0.232 265 R C 1.926 178.229 176.300 0.005 0.000 1.131 265 R CA 1.524 57.628 56.100 0.006 0.000 0.955 265 R CB -0.946 29.355 30.300 0.001 0.000 0.851 265 R HN 0.517 nan 8.270 nan 0.000 0.432 266 L N 0.316 121.543 121.223 0.006 0.000 2.079 266 L HA -0.210 4.130 4.340 0.000 0.000 0.210 266 L C 2.671 179.545 176.870 0.007 0.000 1.081 266 L CA 1.804 56.648 54.840 0.006 0.000 0.752 266 L CB -0.487 41.577 42.059 0.008 0.000 0.896 266 L HN 0.424 nan 8.230 nan 0.000 0.433 267 Q N 0.572 120.378 119.800 0.010 0.000 2.050 267 Q HA -0.254 4.087 4.340 0.000 0.000 0.202 267 Q C 2.038 178.042 176.000 0.008 0.000 0.980 267 Q CA 2.079 57.888 55.803 0.009 0.000 0.840 267 Q CB 0.057 28.802 28.738 0.012 0.000 0.898 267 Q HN 0.688 nan 8.270 nan 0.000 0.424 268 E N -0.102 120.103 120.200 0.007 0.000 2.216 268 E HA -0.115 4.235 4.350 0.000 0.000 0.192 268 E C 1.030 177.633 176.600 0.004 0.000 0.988 268 E CA 0.455 56.859 56.400 0.006 0.000 0.834 268 E CB -0.232 29.472 29.700 0.006 0.000 0.772 268 E HN 0.365 nan 8.360 nan 0.000 0.479 269 L N 2.088 123.313 121.223 0.004 0.000 2.922 269 L HA 0.120 4.460 4.340 0.000 0.000 0.244 269 L C 0.308 177.180 176.870 0.003 0.000 1.324 269 L CA 0.013 54.854 54.840 0.003 0.000 1.172 269 L CB -1.407 40.653 42.059 0.001 0.000 1.545 269 L HN 0.364 nan 8.230 nan 0.000 0.438 270 Q N 0.000 119.802 119.800 0.003 0.000 2.315 270 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 270 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 270 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 270 Q HN 0.000 nan 8.270 nan 0.000 0.481