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 1lsx_1_A DATA FIRST_RESID 154 DATA SEQUENCE DAMIVIDGHG IIQLFSTAAE RLFGWSELEA IGQNVNILMP EPDRSRHDSY DATA SEQUENCE ISRYRTTSDP HIIGIGRIVT GKRRDGTTFP MHLSIGEMQS GGEPYFTGFV DATA SEQUENCE RDLTEHQQTQ ARLQEL 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 154 D HA 0.000 nan 4.640 nan 0.000 0.175 154 D C 0.000 176.379 176.300 0.132 0.000 2.045 154 D CA 0.000 54.080 54.000 0.133 0.000 0.868 154 D CB 0.000 40.910 40.800 0.183 0.000 0.688 155 A N 0.184 123.092 122.820 0.147 0.000 2.303 155 A HA 0.745 5.065 4.320 0.000 0.000 0.317 155 A C -0.764 176.879 177.584 0.098 0.000 1.149 155 A CA -0.393 51.705 52.037 0.102 0.000 0.822 155 A CB 0.701 19.790 19.000 0.149 0.000 1.131 155 A HN 0.519 nan 8.150 nan 0.000 0.493 156 M N 2.549 122.141 119.600 -0.015 0.000 2.393 156 M HA 0.744 5.224 4.480 0.000 0.000 0.299 156 M C -2.186 174.033 176.300 -0.134 0.000 1.103 156 M CA -0.522 54.698 55.300 -0.133 0.000 0.910 156 M CB 1.280 33.815 32.600 -0.108 0.000 1.659 156 M HN 0.557 nan 8.290 nan 0.000 0.445 157 I N 4.448 124.937 120.570 -0.134 0.000 2.619 157 I HA 0.544 4.714 4.170 0.000 0.000 0.292 157 I C -1.161 174.944 176.117 -0.019 0.000 1.100 157 I CA -0.773 60.530 61.300 0.005 0.000 1.043 157 I CB 2.451 40.487 38.000 0.060 0.000 1.239 157 I HN 0.402 nan 8.210 nan 0.000 0.420 158 V N 6.276 126.222 119.914 0.053 0.000 2.495 158 V HA 0.579 4.699 4.120 0.000 0.000 0.298 158 V C -0.086 176.094 176.094 0.142 0.000 1.031 158 V CA -0.578 61.772 62.300 0.083 0.000 0.871 158 V CB 1.739 33.606 31.823 0.072 0.000 0.988 158 V HN 0.614 nan 8.190 nan 0.000 0.432 159 I N 1.055 121.735 120.570 0.184 0.000 3.067 159 I HA 0.850 5.020 4.170 0.000 0.000 0.312 159 I C -0.656 175.539 176.117 0.130 0.000 1.073 159 I CA -0.847 60.548 61.300 0.159 0.000 1.016 159 I CB 2.419 40.503 38.000 0.141 0.000 1.227 159 I HN 0.629 nan 8.210 nan 0.000 0.456 160 D N 1.660 122.047 120.400 -0.022 0.000 2.529 160 D HA 0.289 4.929 4.640 0.000 0.000 0.273 160 D C 1.183 177.381 176.300 -0.170 0.000 1.197 160 D CA -0.483 53.296 54.000 -0.368 0.000 1.070 160 D CB 0.748 41.327 40.800 -0.369 0.000 1.134 160 D HN 0.763 nan 8.370 nan 0.000 0.590 161 G N -1.771 106.833 108.800 -0.327 0.000 2.653 161 G HA2 -0.178 3.782 3.960 0.000 0.000 0.212 161 G HA3 -0.178 3.782 3.960 0.000 0.000 0.212 161 G C 0.572 175.272 174.900 -0.332 0.000 1.138 161 G CA 0.532 45.497 45.100 -0.226 0.000 0.782 161 G HN 0.543 nan 8.290 nan 0.000 0.535 162 H N -0.901 118.161 119.070 -0.012 0.000 2.674 162 H HA 0.248 4.804 4.556 0.000 0.000 0.274 162 H C 1.843 177.167 175.328 -0.007 0.000 1.121 162 H CA 0.106 56.143 56.048 -0.018 0.000 1.132 162 H CB 0.634 30.375 29.762 -0.036 0.000 1.606 162 H HN 0.337 nan 8.280 nan 0.000 0.558 163 G N 1.527 110.383 108.800 0.093 0.000 2.136 163 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 163 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 163 G C 0.031 174.958 174.900 0.046 0.000 0.989 163 G CA -0.098 45.055 45.100 0.089 0.000 0.682 163 G HN 0.188 nan 8.290 nan 0.000 0.522 164 I N 1.256 121.850 120.570 0.040 0.000 2.365 164 I HA 0.356 4.527 4.170 0.000 0.000 0.291 164 I C 1.306 177.424 176.117 0.002 0.000 1.004 164 I CA -1.424 59.877 61.300 0.002 0.000 1.311 164 I CB 1.080 39.088 38.000 0.014 0.000 1.401 164 I HN 0.034 nan 8.210 nan 0.000 0.491 165 I N 6.273 126.812 120.570 -0.051 0.000 2.598 165 I HA -0.061 4.109 4.170 0.000 0.000 0.284 165 I C 1.292 177.414 176.117 0.009 0.000 1.140 165 I CA 0.091 61.366 61.300 -0.041 0.000 1.420 165 I CB 0.638 38.539 38.000 -0.165 0.000 1.387 165 I HN 0.576 nan 8.210 nan 0.000 0.553 166 Q N 5.798 125.644 119.800 0.077 0.000 2.387 166 Q HA 0.372 4.712 4.340 0.000 0.000 0.208 166 Q C 0.003 176.056 176.000 0.088 0.000 0.935 166 Q CA 0.886 56.752 55.803 0.105 0.000 0.891 166 Q CB 0.568 29.427 28.738 0.203 0.000 1.007 166 Q HN 0.560 nan 8.270 nan 0.000 0.548 167 L N -0.222 121.065 121.223 0.107 0.000 2.388 167 L HA 0.513 4.853 4.340 0.000 0.000 0.264 167 L C -1.337 175.662 176.870 0.215 0.000 0.998 167 L CA -0.833 54.079 54.840 0.119 0.000 0.817 167 L CB 2.355 44.454 42.059 0.067 0.000 1.338 167 L HN -0.091 nan 8.230 nan 0.000 0.414 168 F N 1.899 121.855 119.950 0.009 0.000 2.831 168 F HA 0.339 4.866 4.527 0.000 0.000 0.346 168 F C 0.296 176.127 175.800 0.052 0.000 1.224 168 F CA -0.695 57.317 58.000 0.021 0.000 1.048 168 F CB 1.532 40.543 39.000 0.017 0.000 1.339 168 F HN 0.491 nan 8.300 nan 0.000 0.514 169 S N 2.622 118.226 115.700 -0.160 0.000 2.580 169 S HA 0.129 4.599 4.470 0.000 0.000 0.266 169 S C 1.167 175.681 174.600 -0.143 0.000 1.354 169 S CA 0.243 58.379 58.200 -0.107 0.000 1.008 169 S CB 1.106 64.263 63.200 -0.071 0.000 0.898 169 S HN 0.669 nan 8.310 nan 0.000 0.555 170 T N 2.122 116.653 114.554 -0.039 0.000 2.622 170 T HA -0.126 4.224 4.350 0.000 0.000 0.266 170 T C 2.202 176.881 174.700 -0.035 0.000 1.047 170 T CA 1.865 63.959 62.100 -0.009 0.000 1.159 170 T CB -1.150 67.725 68.868 0.013 0.000 0.863 170 T HN 0.887 nan 8.240 nan 0.000 0.422 171 A N 1.265 124.062 122.820 -0.038 0.000 2.024 171 A HA 0.090 4.410 4.320 0.000 0.000 0.220 171 A C 2.573 180.122 177.584 -0.060 0.000 1.164 171 A CA 1.898 53.916 52.037 -0.032 0.000 0.643 171 A CB -0.965 18.033 19.000 -0.003 0.000 0.806 171 A HN 0.540 nan 8.150 nan 0.000 0.451 172 A N -0.172 122.548 122.820 -0.167 0.000 1.929 172 A HA -0.111 4.209 4.320 0.000 0.000 0.216 172 A C 1.888 179.417 177.584 -0.091 0.000 1.176 172 A CA 1.422 53.314 52.037 -0.242 0.000 0.628 172 A CB -0.440 18.012 19.000 -0.913 0.000 0.816 172 A HN 0.635 nan 8.150 nan 0.000 0.444 173 E N -0.131 120.006 120.200 -0.105 0.000 2.038 173 E HA -0.215 4.135 4.350 0.000 0.000 0.195 173 E C 2.312 179.023 176.600 0.184 0.000 1.000 173 E CA 1.324 57.879 56.400 0.258 0.000 0.803 173 E CB -0.249 29.582 29.700 0.218 0.000 0.750 173 E HN 0.531 nan 8.360 nan 0.000 0.448 174 R N 0.329 120.866 120.500 0.061 0.000 2.081 174 R HA -0.147 4.193 4.340 0.000 0.000 0.235 174 R C 2.493 178.761 176.300 -0.053 0.000 1.131 174 R CA 0.968 57.070 56.100 0.003 0.000 0.960 174 R CB -0.444 29.841 30.300 -0.024 0.000 0.856 174 R HN 0.125 nan 8.270 nan 0.000 0.436 175 L N -0.057 121.115 121.223 -0.086 0.000 2.056 175 L HA -0.068 4.272 4.340 0.000 0.000 0.207 175 L C 1.639 178.294 176.870 -0.358 0.000 1.078 175 L CA 1.771 56.430 54.840 -0.301 0.000 0.749 175 L CB -0.228 41.609 42.059 -0.370 0.000 0.901 175 L HN 0.010 nan 8.230 nan 0.000 0.433 176 F N -0.849 119.197 119.950 0.159 0.000 2.656 176 F HA 0.358 4.885 4.527 0.000 0.000 0.291 176 F C 1.897 177.786 175.800 0.147 0.000 1.122 176 F CA 0.588 58.769 58.000 0.302 0.000 1.427 176 F CB -0.112 39.265 39.000 0.628 0.000 1.125 176 F HN 0.162 nan 8.300 nan 0.000 0.583 177 G N -0.585 108.363 108.800 0.247 0.000 2.157 177 G HA2 -0.276 3.684 3.960 0.000 0.000 0.239 177 G HA3 -0.276 3.684 3.960 0.000 0.000 0.239 177 G C -0.359 174.524 174.900 -0.028 0.000 0.982 177 G CA -0.434 44.671 45.100 0.008 0.000 0.650 177 G HN 0.259 nan 8.290 nan 0.000 0.527 178 W N 1.402 122.872 121.300 0.283 0.000 2.551 178 W HA 0.680 5.340 4.660 0.000 0.000 0.330 178 W C 0.930 177.601 176.519 0.254 0.000 1.063 178 W CA -0.275 57.178 57.345 0.179 0.000 1.222 178 W CB 1.381 30.859 29.460 0.030 0.000 1.349 178 W HN 0.450 nan 8.180 nan 0.000 0.536 179 S N 0.213 116.144 115.700 0.386 0.000 2.645 179 S HA 0.099 4.569 4.470 0.000 0.000 0.266 179 S C 1.107 175.889 174.600 0.304 0.000 1.258 179 S CA -0.148 58.232 58.200 0.301 0.000 0.990 179 S CB 1.445 64.757 63.200 0.186 0.000 0.967 179 S HN 0.714 nan 8.310 nan 0.000 0.556 180 E N 0.373 120.753 120.200 0.300 0.000 2.038 180 E HA -0.169 4.181 4.350 0.000 0.000 0.195 180 E C 1.835 178.494 176.600 0.099 0.000 1.000 180 E CA 1.468 58.033 56.400 0.275 0.000 0.803 180 E CB -0.412 29.420 29.700 0.220 0.000 0.750 180 E HN 0.744 nan 8.360 nan 0.000 0.448 181 L N 0.584 121.856 121.223 0.082 0.000 2.079 181 L HA -0.210 4.131 4.340 0.000 0.000 0.210 181 L C 2.498 179.367 176.870 -0.002 0.000 1.081 181 L CA 1.567 56.428 54.840 0.035 0.000 0.752 181 L CB -0.405 41.680 42.059 0.045 0.000 0.896 181 L HN 0.233 nan 8.230 nan 0.000 0.433 182 E N 0.023 120.240 120.200 0.028 0.000 2.047 182 E HA -0.183 4.167 4.350 0.000 0.000 0.191 182 E C 2.337 178.828 176.600 -0.181 0.000 0.987 182 E CA 1.077 57.485 56.400 0.014 0.000 0.799 182 E CB -0.189 29.635 29.700 0.207 0.000 0.752 182 E HN 0.499 nan 8.360 nan 0.000 0.449 183 A N 1.771 124.403 122.820 -0.313 0.000 1.858 183 A HA -0.105 4.215 4.320 0.000 0.000 0.216 183 A C 1.380 178.673 177.584 -0.484 0.000 1.190 183 A CA 0.587 52.201 52.037 -0.705 0.000 0.617 183 A CB -0.706 17.393 19.000 -1.502 0.000 0.827 183 A HN 0.115 nan 8.150 nan 0.000 0.443 184 I N -0.048 120.352 120.570 -0.282 0.000 2.741 184 I HA 0.191 4.361 4.170 0.000 0.000 0.288 184 I C 1.577 177.613 176.117 -0.134 0.000 1.192 184 I CA 1.259 62.468 61.300 -0.152 0.000 1.426 184 I CB 0.038 38.008 38.000 -0.050 0.000 1.367 184 I HN 0.595 nan 8.210 nan 0.000 0.563 185 G N 3.972 112.704 108.800 -0.112 0.000 2.217 185 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 185 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 185 G C 0.250 175.072 174.900 -0.129 0.000 0.990 185 G CA -0.463 44.583 45.100 -0.091 0.000 0.627 185 G HN 0.522 nan 8.290 nan 0.000 0.522 186 Q N 0.403 120.078 119.800 -0.207 0.000 2.221 186 Q HA 0.424 4.765 4.340 0.000 0.000 0.242 186 Q C 0.280 176.149 176.000 -0.219 0.000 0.940 186 Q CA -0.610 55.042 55.803 -0.252 0.000 0.896 186 Q CB 0.897 29.385 28.738 -0.417 0.000 1.226 186 Q HN 0.528 nan 8.270 nan 0.000 0.463 187 N N -0.699 117.889 118.700 -0.186 0.000 2.530 187 N HA -0.004 4.736 4.740 0.000 0.000 0.273 187 N C 1.057 176.455 175.510 -0.187 0.000 1.173 187 N CA -0.164 52.806 53.050 -0.133 0.000 0.967 187 N CB 0.837 39.269 38.487 -0.091 0.000 1.109 187 N HN 0.341 nan 8.380 nan 0.000 0.453 188 V N 3.214 123.042 119.914 -0.143 0.000 2.546 188 V HA -0.265 3.855 4.120 0.000 0.000 0.254 188 V C 1.745 177.679 176.094 -0.265 0.000 1.076 188 V CA 2.291 64.469 62.300 -0.202 0.000 1.087 188 V CB -1.017 30.732 31.823 -0.122 0.000 0.674 188 V HN 0.930 nan 8.190 nan 0.000 0.470 189 N N 1.638 120.214 118.700 -0.208 0.000 2.519 189 N HA -0.185 4.555 4.740 0.000 0.000 0.186 189 N C 1.523 176.946 175.510 -0.145 0.000 1.062 189 N CA 2.031 54.967 53.050 -0.191 0.000 0.910 189 N CB -1.117 37.322 38.487 -0.079 0.000 0.958 189 N HN 0.743 nan 8.380 nan 0.000 0.445 190 I N -3.172 117.287 120.570 -0.186 0.000 3.176 190 I HA 0.023 4.193 4.170 0.000 0.000 0.275 190 I C 1.056 177.137 176.117 -0.061 0.000 1.298 190 I CA 0.789 61.996 61.300 -0.155 0.000 1.445 190 I CB -0.231 37.550 38.000 -0.365 0.000 1.075 190 I HN 0.003 nan 8.210 nan 0.000 0.482 191 L N 1.593 122.743 121.223 -0.121 0.000 2.607 191 L HA 0.356 4.696 4.340 0.000 0.000 0.228 191 L C 0.631 177.544 176.870 0.071 0.000 1.123 191 L CA -0.063 54.758 54.840 -0.032 0.000 0.890 191 L CB -0.070 41.790 42.059 -0.332 0.000 1.103 191 L HN 0.426 nan 8.230 nan 0.000 0.468 192 M N -1.398 118.208 119.600 0.010 0.000 2.550 192 M HA 0.661 5.141 4.480 0.000 0.000 0.292 192 M C -3.005 173.317 176.300 0.037 0.000 1.221 192 M CA -1.878 53.430 55.300 0.013 0.000 0.873 192 M CB 2.611 35.176 32.600 -0.057 0.000 1.727 192 M HN -0.350 nan 8.290 nan 0.000 0.459 193 P HA 0.320 nan 4.420 nan 0.000 0.282 193 P C -1.033 176.291 177.300 0.040 0.000 1.287 193 P CA -0.149 62.981 63.100 0.051 0.000 0.792 193 P CB 0.751 32.483 31.700 0.053 0.000 1.163 194 E N 0.428 120.651 120.200 0.038 0.000 2.314 194 E HA 0.165 4.516 4.350 0.000 0.000 0.262 194 E C -1.331 175.293 176.600 0.039 0.000 1.093 194 E CA -1.515 54.905 56.400 0.033 0.000 0.908 194 E CB 0.039 29.754 29.700 0.025 0.000 1.091 194 E HN 0.418 nan 8.360 nan 0.000 0.425 195 P HA 0.002 nan 4.420 nan 0.000 0.245 195 P C 0.290 177.623 177.300 0.054 0.000 1.212 195 P CA 0.405 63.528 63.100 0.039 0.000 0.774 195 P CB 0.507 32.231 31.700 0.040 0.000 0.999 196 D N 0.796 121.249 120.400 0.088 0.000 2.117 196 D HA -0.146 4.494 4.640 0.000 0.000 0.197 196 D C 2.083 178.443 176.300 0.101 0.000 0.987 196 D CA 0.856 54.951 54.000 0.158 0.000 0.829 196 D CB -0.273 40.635 40.800 0.179 0.000 0.961 196 D HN 0.200 nan 8.370 nan 0.000 0.460 197 R N 0.685 121.212 120.500 0.045 0.000 2.113 197 R HA -0.138 4.202 4.340 0.000 0.000 0.244 197 R C 1.962 178.257 176.300 -0.007 0.000 1.142 197 R CA 1.821 57.927 56.100 0.011 0.000 0.953 197 R CB -0.165 30.137 30.300 0.003 0.000 0.860 197 R HN -0.021 nan 8.270 nan 0.000 0.438 198 S N -0.169 115.516 115.700 -0.026 0.000 2.489 198 S HA 0.044 4.514 4.470 0.000 0.000 0.228 198 S C 1.570 176.096 174.600 -0.123 0.000 0.995 198 S CA 0.711 58.877 58.200 -0.057 0.000 0.934 198 S CB 0.051 63.224 63.200 -0.044 0.000 0.771 198 S HN 0.429 nan 8.310 nan 0.000 0.522 199 R N -0.303 120.083 120.500 -0.190 0.000 2.237 199 R HA 0.201 4.541 4.340 0.000 0.000 0.195 199 R C 1.883 177.737 176.300 -0.743 0.000 0.956 199 R CA 0.093 55.903 56.100 -0.483 0.000 1.029 199 R CB -0.316 29.606 30.300 -0.630 0.000 0.972 199 R HN 0.461 nan 8.270 nan 0.000 0.493 200 H N 1.859 120.675 119.070 -0.423 0.000 2.325 200 H HA -0.193 4.363 4.556 0.000 0.000 0.293 200 H C 0.950 176.182 175.328 -0.160 0.000 1.106 200 H CA 1.961 57.910 56.048 -0.164 0.000 1.247 200 H CB 0.284 30.047 29.762 0.002 0.000 1.359 200 H HN 0.171 nan 8.280 nan 0.000 0.488 201 D N -0.357 119.968 120.400 -0.125 0.000 2.149 201 D HA -0.137 4.503 4.640 0.000 0.000 0.198 201 D C 2.403 178.605 176.300 -0.163 0.000 0.990 201 D CA 1.517 55.450 54.000 -0.112 0.000 0.839 201 D CB -0.256 40.507 40.800 -0.063 0.000 0.948 201 D HN 0.498 nan 8.370 nan 0.000 0.460 202 S N -0.505 115.040 115.700 -0.259 0.000 2.406 202 S HA -0.145 4.325 4.470 0.000 0.000 0.228 202 S C 2.184 176.696 174.600 -0.147 0.000 1.020 202 S CA 0.462 58.533 58.200 -0.215 0.000 0.965 202 S CB -0.893 62.158 63.200 -0.250 0.000 0.798 202 S HN 0.420 nan 8.310 nan 0.000 0.488 203 Y N 1.656 121.843 120.300 -0.188 0.000 2.114 203 Y HA 0.002 4.552 4.550 0.000 0.000 0.284 203 Y C 2.515 178.251 175.900 -0.274 0.000 1.143 203 Y CA 1.001 58.949 58.100 -0.252 0.000 1.135 203 Y CB -0.406 37.844 38.460 -0.350 0.000 0.980 203 Y HN 0.229 nan 8.280 nan 0.000 0.499 204 I N -1.019 119.451 120.570 -0.167 0.000 2.315 204 I HA -0.294 3.876 4.170 0.000 0.000 0.248 204 I C 2.614 178.689 176.117 -0.070 0.000 1.117 204 I CA 1.110 62.299 61.300 -0.185 0.000 1.404 204 I CB -0.422 37.453 38.000 -0.208 0.000 1.071 204 I HN 0.116 nan 8.210 nan 0.000 0.419 205 S N 0.479 116.142 115.700 -0.062 0.000 2.383 205 S HA -0.169 4.301 4.470 0.000 0.000 0.227 205 S C 2.219 176.796 174.600 -0.039 0.000 1.026 205 S CA 1.177 59.354 58.200 -0.038 0.000 0.981 205 S CB -0.183 62.993 63.200 -0.041 0.000 0.818 205 S HN 0.320 nan 8.310 nan 0.000 0.472 206 R N -0.792 119.686 120.500 -0.035 0.000 2.070 206 R HA -0.147 4.193 4.340 0.000 0.000 0.233 206 R C 2.238 178.519 176.300 -0.031 0.000 1.137 206 R CA 1.893 57.969 56.100 -0.039 0.000 0.945 206 R CB -0.710 29.558 30.300 -0.054 0.000 0.845 206 R HN 0.550 nan 8.270 nan 0.000 0.430 207 Y N 1.512 121.724 120.300 -0.146 0.000 2.145 207 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 207 Y C 2.303 178.174 175.900 -0.049 0.000 1.145 207 Y CA 1.652 59.679 58.100 -0.120 0.000 1.148 207 Y CB -0.241 38.122 38.460 -0.161 0.000 0.981 207 Y HN 0.010 nan 8.280 nan 0.000 0.507 208 R N -0.776 119.610 120.500 -0.191 0.000 2.096 208 R HA -0.177 4.163 4.340 0.000 0.000 0.240 208 R C 2.055 178.226 176.300 -0.215 0.000 1.139 208 R CA 2.222 58.190 56.100 -0.220 0.000 0.952 208 R CB -1.008 29.245 30.300 -0.079 0.000 0.854 208 R HN 0.356 nan 8.270 nan 0.000 0.436 209 T N -0.239 114.233 114.554 -0.137 0.000 2.904 209 T HA -0.092 4.258 4.350 0.000 0.000 0.267 209 T C 1.921 176.559 174.700 -0.104 0.000 1.059 209 T CA 1.773 63.813 62.100 -0.101 0.000 1.137 209 T CB -0.169 68.664 68.868 -0.059 0.000 0.879 209 T HN 0.519 nan 8.240 nan 0.000 0.467 210 T N -0.669 113.817 114.554 -0.114 0.000 3.051 210 T HA 0.111 4.461 4.350 0.000 0.000 0.255 210 T C 1.317 175.961 174.700 -0.095 0.000 1.085 210 T CA 0.717 62.773 62.100 -0.072 0.000 1.109 210 T CB -0.309 68.547 68.868 -0.020 0.000 0.921 210 T HN 0.194 nan 8.240 nan 0.000 0.488 211 S N 0.688 116.247 115.700 -0.234 0.000 3.476 211 S HA -0.173 4.298 4.470 0.000 0.000 0.309 211 S C -0.280 174.310 174.600 -0.016 0.000 1.222 211 S CA 1.046 59.091 58.200 -0.257 0.000 0.922 211 S CB -2.027 61.091 63.200 -0.137 0.000 1.023 211 S HN 0.864 nan 8.310 nan 0.000 0.591 212 D N 2.148 122.607 120.400 0.097 0.000 2.460 212 D HA 0.397 5.037 4.640 0.000 0.000 0.232 212 D C -1.860 174.696 176.300 0.427 0.000 1.079 212 D CA -1.737 52.399 54.000 0.227 0.000 0.864 212 D CB 1.007 41.903 40.800 0.160 0.000 1.048 212 D HN 0.059 nan 8.370 nan 0.000 0.523 213 P HA -0.008 nan 4.420 nan 0.000 0.267 213 P C -0.176 177.246 177.300 0.204 0.000 1.200 213 P CA 0.267 63.476 63.100 0.181 0.000 0.772 213 P CB 1.439 33.204 31.700 0.108 0.000 0.855 214 H N 0.817 119.802 119.070 -0.141 0.000 2.089 214 H HA 0.214 4.770 4.556 0.000 0.000 0.206 214 H C 0.797 176.040 175.328 -0.142 0.000 0.872 214 H CA 0.109 56.088 56.048 -0.114 0.000 0.979 214 H CB 0.929 30.614 29.762 -0.128 0.000 1.266 214 H HN 0.180 nan 8.280 nan 0.000 0.389 215 I N 2.051 122.582 120.570 -0.065 0.000 3.817 215 I HA 0.156 4.326 4.170 0.000 0.000 0.325 215 I C -0.220 175.825 176.117 -0.120 0.000 1.550 215 I CA 0.086 61.326 61.300 -0.101 0.000 1.100 215 I CB 0.291 38.221 38.000 -0.118 0.000 1.216 215 I HN 0.099 nan 8.210 nan 0.000 0.481 216 I N 2.075 122.554 120.570 -0.151 0.000 2.471 216 I HA 0.251 4.421 4.170 0.000 0.000 0.286 216 I C 1.675 177.785 176.117 -0.013 0.000 1.079 216 I CA 0.711 61.953 61.300 -0.097 0.000 1.398 216 I CB 0.149 38.075 38.000 -0.124 0.000 1.403 216 I HN 0.535 nan 8.210 nan 0.000 0.530 217 G N 6.485 115.304 108.800 0.032 0.000 2.196 217 G HA2 -0.283 3.677 3.960 0.000 0.000 0.268 217 G HA3 -0.283 3.677 3.960 0.000 0.000 0.268 217 G C 0.326 175.249 174.900 0.038 0.000 0.975 217 G CA -0.017 45.114 45.100 0.051 0.000 0.648 217 G HN 0.560 nan 8.290 nan 0.000 0.538 218 I N 1.768 122.346 120.570 0.013 0.000 2.328 218 I HA 0.489 4.659 4.170 0.000 0.000 0.287 218 I C 1.106 177.222 176.117 -0.001 0.000 1.012 218 I CA -0.471 60.834 61.300 0.009 0.000 1.195 218 I CB 1.465 39.455 38.000 -0.017 0.000 1.350 218 I HN 0.107 nan 8.210 nan 0.000 0.464 219 G N 6.815 115.642 108.800 0.044 0.000 2.403 219 G HA2 0.508 4.468 3.960 0.000 0.000 0.259 219 G HA3 0.508 4.468 3.960 0.000 0.000 0.259 219 G C -0.239 174.618 174.900 -0.072 0.000 1.244 219 G CA -0.418 44.662 45.100 -0.033 0.000 0.849 219 G HN 0.564 nan 8.290 nan 0.000 0.532 220 R N 1.138 121.484 120.500 -0.255 0.000 2.808 220 R HA 0.362 4.702 4.340 0.000 0.000 0.272 220 R C -0.802 175.393 176.300 -0.176 0.000 0.995 220 R CA -0.956 55.063 56.100 -0.136 0.000 0.917 220 R CB 2.306 32.548 30.300 -0.097 0.000 1.217 220 R HN 0.420 nan 8.270 nan 0.000 0.471 221 I N 2.791 123.329 120.570 -0.053 0.000 2.342 221 I HA 0.277 4.447 4.170 0.000 0.000 0.291 221 I C 0.386 176.471 176.117 -0.053 0.000 1.010 221 I CA -0.634 60.647 61.300 -0.030 0.000 1.308 221 I CB 1.348 39.365 38.000 0.028 0.000 1.400 221 I HN 0.321 nan 8.210 nan 0.000 0.488 222 V N 1.857 121.727 119.914 -0.074 0.000 3.141 222 V HA 0.599 4.719 4.120 0.000 0.000 0.312 222 V C -0.217 175.804 176.094 -0.121 0.000 1.157 222 V CA -0.634 61.617 62.300 -0.082 0.000 1.041 222 V CB 1.886 33.660 31.823 -0.082 0.000 1.071 222 V HN 0.615 nan 8.190 nan 0.000 0.441 223 T N 2.028 116.515 114.554 -0.111 0.000 2.744 223 T HA 0.692 5.042 4.350 0.000 0.000 0.291 223 T C 0.352 174.927 174.700 -0.208 0.000 0.957 223 T CA 0.420 62.428 62.100 -0.153 0.000 1.002 223 T CB 0.780 69.612 68.868 -0.060 0.000 0.919 223 T HN 1.293 nan 8.240 nan 0.000 0.468 224 G N 2.030 110.547 108.800 -0.472 0.000 2.521 224 G HA2 0.667 4.627 3.960 0.000 0.000 0.323 224 G HA3 0.667 4.627 3.960 0.000 0.000 0.323 224 G C -1.031 173.828 174.900 -0.069 0.000 1.211 224 G CA -0.687 44.198 45.100 -0.358 0.000 0.979 224 G HN 0.613 nan 8.290 nan 0.000 0.490 225 K N -0.117 120.465 120.400 0.302 0.000 2.427 225 K HA 0.419 4.739 4.320 0.000 0.000 0.252 225 K C -0.127 176.839 176.600 0.610 0.000 0.931 225 K CA -0.684 55.842 56.287 0.398 0.000 0.793 225 K CB 1.851 34.504 32.500 0.254 0.000 1.211 225 K HN 0.513 nan 8.250 nan 0.000 0.426 226 R N 1.625 122.404 120.500 0.465 0.000 2.553 226 R HA 0.270 4.610 4.340 0.000 0.000 0.263 226 R C 1.214 177.631 176.300 0.196 0.000 1.066 226 R CA -0.549 55.756 56.100 0.341 0.000 1.135 226 R CB 0.676 31.033 30.300 0.095 0.000 1.148 226 R HN 0.622 nan 8.270 nan 0.000 0.558 227 R N 1.009 121.455 120.500 -0.090 0.000 2.105 227 R HA -0.162 4.178 4.340 0.000 0.000 0.239 227 R C 0.759 176.918 176.300 -0.235 0.000 1.135 227 R CA 2.298 58.104 56.100 -0.491 0.000 0.967 227 R CB -0.189 29.412 30.300 -1.166 0.000 0.861 227 R HN 0.685 nan 8.270 nan 0.000 0.442 228 D N -1.623 118.691 120.400 -0.143 0.000 2.338 228 D HA 0.068 4.708 4.640 0.000 0.000 0.239 228 D C 1.051 177.345 176.300 -0.011 0.000 1.095 228 D CA 0.792 54.744 54.000 -0.081 0.000 0.888 228 D CB 0.264 41.018 40.800 -0.077 0.000 0.899 228 D HN 0.417 nan 8.370 nan 0.000 0.525 229 G N -0.100 108.722 108.800 0.036 0.000 2.241 229 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 229 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 229 G C 0.586 175.539 174.900 0.088 0.000 0.998 229 G CA 0.422 45.564 45.100 0.070 0.000 0.621 229 G HN 0.829 nan 8.290 nan 0.000 0.519 230 T N 0.497 115.100 114.554 0.082 0.000 2.926 230 T HA 0.539 4.889 4.350 0.000 0.000 0.307 230 T C 0.503 175.317 174.700 0.189 0.000 1.059 230 T CA 0.888 63.049 62.100 0.100 0.000 1.122 230 T CB 1.556 70.459 68.868 0.059 0.000 0.972 230 T HN 1.345 nan 8.240 nan 0.000 0.545 231 T N 0.135 114.804 114.554 0.193 0.000 2.940 231 T HA 0.762 5.113 4.350 0.000 0.000 0.288 231 T C -0.626 174.273 174.700 0.333 0.000 1.033 231 T CA -1.104 61.141 62.100 0.242 0.000 1.033 231 T CB 1.183 70.124 68.868 0.122 0.000 1.079 231 T HN 0.974 nan 8.240 nan 0.000 0.496 232 F N -1.008 118.965 119.950 0.039 0.000 2.665 232 F HA 0.744 5.271 4.527 0.000 0.000 0.308 232 F C -3.249 172.570 175.800 0.033 0.000 1.112 232 F CA -2.524 55.490 58.000 0.022 0.000 0.972 232 F CB 1.270 40.266 39.000 -0.008 0.000 1.295 232 F HN 0.438 nan 8.300 nan 0.000 0.440 233 P HA 0.417 nan 4.420 nan 0.000 0.279 233 P C -1.286 176.006 177.300 -0.013 0.000 1.239 233 P CA -0.247 62.830 63.100 -0.039 0.000 0.789 233 P CB 1.770 33.497 31.700 0.045 0.000 0.933 234 M N 0.320 119.868 119.600 -0.086 0.000 2.470 234 M HA 0.418 4.898 4.480 0.000 0.000 0.285 234 M C -0.875 175.445 176.300 0.033 0.000 1.213 234 M CA -0.923 54.385 55.300 0.012 0.000 0.901 234 M CB 2.593 35.144 32.600 -0.082 0.000 1.718 234 M HN 0.274 nan 8.290 nan 0.000 0.469 235 H N 2.515 121.600 119.070 0.026 0.000 2.580 235 H HA 0.678 5.234 4.556 0.000 0.000 0.322 235 H C -2.146 173.216 175.328 0.057 0.000 1.082 235 H CA -0.395 55.666 56.048 0.020 0.000 1.383 235 H CB 1.607 31.373 29.762 0.006 0.000 1.450 235 H HN 0.732 nan 8.280 nan 0.000 0.505 236 L N 4.005 124.902 121.223 -0.544 0.000 2.410 236 L HA 0.377 4.718 4.340 0.000 0.000 0.270 236 L C -1.350 175.358 176.870 -0.269 0.000 0.983 236 L CA -0.264 54.428 54.840 -0.247 0.000 0.822 236 L CB 2.130 44.123 42.059 -0.110 0.000 1.285 236 L HN 0.490 nan 8.230 nan 0.000 0.409 237 S N 5.771 121.460 115.700 -0.019 0.000 2.557 237 S HA 0.783 5.253 4.470 0.000 0.000 0.291 237 S C -0.658 174.035 174.600 0.155 0.000 1.116 237 S CA -0.540 57.707 58.200 0.079 0.000 0.992 237 S CB 1.356 64.675 63.200 0.199 0.000 1.028 237 S HN 0.677 nan 8.310 nan 0.000 0.484 238 I N -0.411 120.227 120.570 0.113 0.000 2.530 238 I HA 0.977 5.147 4.170 0.000 0.000 0.297 238 I C 0.090 176.317 176.117 0.184 0.000 1.011 238 I CA -0.904 60.481 61.300 0.141 0.000 1.107 238 I CB 1.778 39.837 38.000 0.097 0.000 1.285 238 I HN 0.651 nan 8.210 nan 0.000 0.436 239 G N 3.365 112.298 108.800 0.222 0.000 2.452 239 G HA2 0.465 4.425 3.960 0.000 0.000 0.324 239 G HA3 0.465 4.425 3.960 0.000 0.000 0.324 239 G C -1.484 173.530 174.900 0.190 0.000 1.214 239 G CA -0.549 44.672 45.100 0.201 0.000 0.947 239 G HN 0.829 nan 8.290 nan 0.000 0.478 240 E N 1.073 121.361 120.200 0.147 0.000 2.231 240 E HA 0.619 4.969 4.350 0.000 0.000 0.277 240 E C -0.345 176.228 176.600 -0.045 0.000 0.999 240 E CA -0.399 56.003 56.400 0.002 0.000 0.827 240 E CB 0.933 30.695 29.700 0.104 0.000 1.101 240 E HN 0.395 nan 8.360 nan 0.000 0.393 241 M N 2.319 121.836 119.600 -0.138 0.000 2.531 241 M HA 0.309 4.789 4.480 0.000 0.000 0.286 241 M C -1.087 175.186 176.300 -0.044 0.000 1.232 241 M CA -1.038 54.231 55.300 -0.052 0.000 0.877 241 M CB 2.484 35.073 32.600 -0.019 0.000 1.726 241 M HN 0.300 nan 8.290 nan 0.000 0.463 242 Q N 1.251 121.046 119.800 -0.009 0.000 2.312 242 Q HA 0.738 5.078 4.340 0.000 0.000 0.263 242 Q C -1.275 174.741 176.000 0.027 0.000 0.995 242 Q CA -0.304 55.515 55.803 0.027 0.000 0.853 242 Q CB 2.533 31.274 28.738 0.005 0.000 1.300 242 Q HN 0.770 nan 8.270 nan 0.000 0.448 243 S N -0.478 115.272 115.700 0.084 0.000 2.533 243 S HA 0.534 5.004 4.470 0.000 0.000 0.271 243 S C 0.176 174.825 174.600 0.081 0.000 1.143 243 S CA 0.337 58.531 58.200 -0.009 0.000 0.891 243 S CB 1.153 64.200 63.200 -0.255 0.000 1.105 243 S HN 0.881 nan 8.310 nan 0.000 0.468 244 G N 2.104 110.922 108.800 0.030 0.000 2.337 244 G HA2 -0.018 3.943 3.960 0.000 0.000 0.290 244 G HA3 -0.018 3.943 3.960 0.000 0.000 0.290 244 G C 1.493 176.429 174.900 0.059 0.000 1.003 244 G CA 1.398 46.527 45.100 0.048 0.000 0.825 244 G HN 2.271 nan 8.290 nan 0.000 0.509 245 G N -1.190 107.638 108.800 0.047 0.000 2.320 245 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 245 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 245 G C 0.360 175.274 174.900 0.024 0.000 1.033 245 G CA 1.235 46.352 45.100 0.029 0.000 0.620 245 G HN 1.830 nan 8.290 nan 0.000 0.517 246 E N 1.857 122.090 120.200 0.056 0.000 2.227 246 E HA 0.664 5.014 4.350 0.000 0.000 0.268 246 E C -2.773 173.812 176.600 -0.024 0.000 0.990 246 E CA -2.434 53.954 56.400 -0.021 0.000 0.856 246 E CB 2.493 32.142 29.700 -0.084 0.000 1.159 246 E HN 0.259 nan 8.360 nan 0.000 0.401 247 P HA 0.136 nan 4.420 nan 0.000 0.278 247 P C -1.473 175.529 177.300 -0.498 0.000 1.238 247 P CA -0.185 62.759 63.100 -0.259 0.000 0.794 247 P CB 0.434 31.974 31.700 -0.266 0.000 0.955 248 Y N 0.736 120.745 120.300 -0.484 0.000 2.553 248 Y HA 0.541 5.092 4.550 0.000 0.000 0.347 248 Y C -0.259 175.233 175.900 -0.681 0.000 1.019 248 Y CA -0.481 57.388 58.100 -0.385 0.000 1.032 248 Y CB 2.003 40.356 38.460 -0.179 0.000 1.284 248 Y HN 0.195 nan 8.280 nan 0.000 0.466 249 F N 0.479 120.511 119.950 0.136 0.000 2.518 249 F HA 0.533 5.060 4.527 0.000 0.000 0.323 249 F C -0.273 175.555 175.800 0.047 0.000 1.129 249 F CA -0.813 57.233 58.000 0.077 0.000 0.920 249 F CB 2.222 41.246 39.000 0.040 0.000 1.160 249 F HN 0.217 nan 8.300 nan 0.000 0.440 250 T N 2.226 116.867 114.554 0.145 0.000 2.770 250 T HA 0.618 4.968 4.350 0.000 0.000 0.283 250 T C 0.113 174.739 174.700 -0.123 0.000 0.988 250 T CA -0.775 61.303 62.100 -0.036 0.000 0.957 250 T CB 1.328 70.152 68.868 -0.074 0.000 0.930 250 T HN 0.812 nan 8.240 nan 0.000 0.443 251 G N 1.948 110.604 108.800 -0.241 0.000 2.415 251 G HA2 0.680 4.640 3.960 0.000 0.000 0.327 251 G HA3 0.680 4.640 3.960 0.000 0.000 0.327 251 G C -1.228 173.416 174.900 -0.427 0.000 1.182 251 G CA -0.584 44.401 45.100 -0.191 0.000 0.924 251 G HN 0.587 nan 8.290 nan 0.000 0.470 252 F N 1.370 121.373 119.950 0.089 0.000 2.467 252 F HA 0.480 5.007 4.527 0.000 0.000 0.336 252 F C 0.122 175.990 175.800 0.114 0.000 1.123 252 F CA -0.807 57.252 58.000 0.099 0.000 0.964 252 F CB 2.584 41.639 39.000 0.093 0.000 1.136 252 F HN 0.172 nan 8.300 nan 0.000 0.447 253 V N 3.235 123.313 119.914 0.273 0.000 2.459 253 V HA 0.830 4.950 4.120 0.000 0.000 0.295 253 V C -0.065 176.167 176.094 0.230 0.000 1.029 253 V CA -0.812 61.633 62.300 0.242 0.000 0.874 253 V CB 1.463 33.460 31.823 0.289 0.000 0.985 253 V HN 0.751 nan 8.190 nan 0.000 0.438 254 R N 2.051 122.686 120.500 0.226 0.000 2.337 254 R HA 0.535 4.876 4.340 0.000 0.000 0.319 254 R C -0.507 175.907 176.300 0.191 0.000 0.954 254 R CA -0.807 55.407 56.100 0.190 0.000 0.840 254 R CB 0.851 31.257 30.300 0.176 0.000 1.164 254 R HN 0.829 nan 8.270 nan 0.000 0.472 255 D N 1.801 122.310 120.400 0.181 0.000 2.455 255 D HA 0.092 4.732 4.640 0.000 0.000 0.241 255 D C 0.090 176.527 176.300 0.227 0.000 1.138 255 D CA -0.090 54.043 54.000 0.222 0.000 0.877 255 D CB 1.107 41.964 40.800 0.095 0.000 1.187 255 D HN 0.311 nan 8.370 nan 0.000 0.451 256 L N 3.276 124.654 121.223 0.257 0.000 3.016 256 L HA 0.126 4.466 4.340 0.000 0.000 0.267 256 L C 2.025 179.049 176.870 0.256 0.000 1.182 256 L CA 0.146 55.143 54.840 0.262 0.000 0.997 256 L CB -0.216 41.921 42.059 0.131 0.000 1.354 256 L HN 0.445 nan 8.230 nan 0.000 0.569 257 T N -0.898 113.784 114.554 0.213 0.000 2.665 257 T HA -0.278 4.072 4.350 0.000 0.000 0.268 257 T C 1.641 176.392 174.700 0.085 0.000 1.035 257 T CA 1.934 64.118 62.100 0.141 0.000 1.151 257 T CB 0.048 68.963 68.868 0.078 0.000 0.862 257 T HN 0.385 nan 8.240 nan 0.000 0.438 258 E N 0.210 120.436 120.200 0.042 0.000 2.118 258 E HA -0.231 4.119 4.350 0.000 0.000 0.195 258 E C 2.131 178.677 176.600 -0.090 0.000 0.992 258 E CA 1.105 57.471 56.400 -0.057 0.000 0.804 258 E CB -0.053 29.565 29.700 -0.135 0.000 0.741 258 E HN 0.652 nan 8.360 nan 0.000 0.458 259 H N -0.129 118.955 119.070 0.024 0.000 2.326 259 H HA -0.097 4.459 4.556 0.000 0.000 0.301 259 H C 2.175 177.517 175.328 0.024 0.000 1.081 259 H CA 1.493 57.554 56.048 0.022 0.000 1.334 259 H CB -0.118 29.660 29.762 0.026 0.000 1.385 259 H HN 0.337 nan 8.280 nan 0.000 0.504 260 Q N 0.970 120.868 119.800 0.163 0.000 2.124 260 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 260 Q C 2.074 178.111 176.000 0.062 0.000 0.977 260 Q CA 1.285 57.149 55.803 0.101 0.000 0.850 260 Q CB 0.218 29.014 28.738 0.097 0.000 0.901 260 Q HN 0.560 nan 8.270 nan 0.000 0.429 261 Q N -0.821 119.006 119.800 0.045 0.000 2.046 261 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 261 Q C 2.116 178.123 176.000 0.011 0.000 0.975 261 Q CA 1.808 57.623 55.803 0.021 0.000 0.836 261 Q CB -0.043 28.698 28.738 0.006 0.000 0.896 261 Q HN 0.340 nan 8.270 nan 0.000 0.428 262 T N 1.251 115.804 114.554 -0.000 0.000 2.699 262 T HA -0.256 4.094 4.350 0.000 0.000 0.268 262 T C 1.776 176.483 174.700 0.012 0.000 1.036 262 T CA 1.721 63.817 62.100 -0.007 0.000 1.147 262 T CB -0.198 68.652 68.868 -0.029 0.000 0.862 262 T HN 0.353 nan 8.240 nan 0.000 0.446 263 Q N 0.406 120.224 119.800 0.030 0.000 2.083 263 Q HA -0.013 4.327 4.340 0.000 0.000 0.198 263 Q C 2.509 178.524 176.000 0.025 0.000 0.969 263 Q CA 1.221 57.044 55.803 0.033 0.000 0.838 263 Q CB -0.264 28.503 28.738 0.049 0.000 0.900 263 Q HN 0.525 nan 8.270 nan 0.000 0.436 264 A N 1.147 123.982 122.820 0.026 0.000 1.877 264 A HA -0.217 4.103 4.320 0.000 0.000 0.216 264 A C 2.122 179.714 177.584 0.014 0.000 1.186 264 A CA 1.654 53.703 52.037 0.021 0.000 0.620 264 A CB -0.604 18.409 19.000 0.023 0.000 0.822 264 A HN 0.354 nan 8.150 nan 0.000 0.443 265 R N 0.068 120.574 120.500 0.011 0.000 2.073 265 R HA -0.020 4.320 4.340 0.000 0.000 0.234 265 R C 1.917 178.220 176.300 0.006 0.000 1.134 265 R CA 1.728 57.832 56.100 0.006 0.000 0.952 265 R CB -0.900 29.401 30.300 0.001 0.000 0.850 265 R HN 0.499 nan 8.270 nan 0.000 0.433 266 L N 0.303 121.530 121.223 0.007 0.000 2.127 266 L HA -0.205 4.135 4.340 0.000 0.000 0.211 266 L C 2.662 179.537 176.870 0.008 0.000 1.089 266 L CA 1.843 56.687 54.840 0.006 0.000 0.757 266 L CB -0.436 41.628 42.059 0.008 0.000 0.899 266 L HN 0.447 nan 8.230 nan 0.000 0.434 267 Q N 0.234 120.040 119.800 0.010 0.000 2.137 267 Q HA -0.237 4.103 4.340 0.000 0.000 0.198 267 Q C 2.114 178.118 176.000 0.008 0.000 0.960 267 Q CA 1.504 57.313 55.803 0.010 0.000 0.847 267 Q CB 0.025 28.770 28.738 0.012 0.000 0.915 267 Q HN 0.462 nan 8.270 nan 0.000 0.448 268 E N -0.025 120.180 120.200 0.008 0.000 2.106 268 E HA -0.112 4.238 4.350 0.000 0.000 0.192 268 E C 0.340 176.943 176.600 0.005 0.000 0.984 268 E CA 0.288 56.692 56.400 0.006 0.000 0.806 268 E CB 0.029 29.732 29.700 0.006 0.000 0.750 268 E HN 0.354 nan 8.360 nan 0.000 0.458 269 L N 0.000 121.225 121.223 0.004 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.842 54.840 0.003 0.000 0.813 269 L CB 0.000 42.060 42.059 0.001 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502