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 2owj_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 0.000 176.346 176.300 0.077 0.000 2.045 154 D CA 0.000 54.048 54.000 0.081 0.000 0.868 154 D CB 0.000 40.872 40.800 0.120 0.000 0.688 155 A N 0.592 123.463 122.820 0.085 0.000 1.164 155 A HA 0.395 4.715 4.320 -0.000 0.000 0.321 155 A C -1.509 176.106 177.584 0.052 0.000 0.334 155 A CA -0.222 51.848 52.037 0.055 0.000 0.386 155 A CB -0.559 18.496 19.000 0.092 0.000 1.646 155 A HN 0.231 nan 8.150 nan 0.000 0.370 156 M N 3.255 122.820 119.600 -0.058 0.000 2.386 156 M HA 0.798 5.277 4.480 -0.000 0.000 0.293 156 M C -1.900 174.287 176.300 -0.189 0.000 1.120 156 M CA -0.611 54.606 55.300 -0.137 0.000 0.909 156 M CB 1.621 34.166 32.600 -0.092 0.000 1.661 156 M HN 0.721 nan 8.290 nan 0.000 0.452 157 I N 4.066 124.525 120.570 -0.184 0.000 2.534 157 I HA 0.466 4.636 4.170 -0.000 0.000 0.288 157 I C -0.961 175.121 176.117 -0.059 0.000 1.077 157 I CA -0.738 60.515 61.300 -0.078 0.000 1.051 157 I CB 2.336 40.322 38.000 -0.023 0.000 1.234 157 I HN 0.296 nan 8.210 nan 0.000 0.425 158 V N 6.551 126.477 119.914 0.019 0.000 2.459 158 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 158 V C -0.084 176.092 176.094 0.136 0.000 1.029 158 V CA -0.587 61.751 62.300 0.063 0.000 0.874 158 V CB 1.712 33.558 31.823 0.039 0.000 0.985 158 V HN 0.605 nan 8.190 nan 0.000 0.438 159 I N 0.956 121.639 120.570 0.188 0.000 2.846 159 I HA 0.805 4.975 4.170 -0.000 0.000 0.307 159 I C -0.338 175.894 176.117 0.191 0.000 1.053 159 I CA -0.891 60.520 61.300 0.185 0.000 1.050 159 I CB 2.136 40.232 38.000 0.160 0.000 1.239 159 I HN 0.633 nan 8.210 nan 0.000 0.439 160 D N 2.926 123.356 120.400 0.050 0.000 2.411 160 D HA 0.204 4.844 4.640 -0.000 0.000 0.251 160 D C 1.326 177.578 176.300 -0.081 0.000 1.201 160 D CA -0.348 53.500 54.000 -0.254 0.000 0.996 160 D CB 0.729 41.364 40.800 -0.275 0.000 1.101 160 D HN 0.796 nan 8.370 nan 0.000 0.504 161 G N -1.732 106.923 108.800 -0.240 0.000 2.564 161 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.216 161 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.216 161 G C 0.813 175.663 174.900 -0.083 0.000 1.124 161 G CA 0.604 45.682 45.100 -0.037 0.000 0.764 161 G HN 0.695 nan 8.290 nan 0.000 0.550 162 H N -1.474 117.608 119.070 0.020 0.000 2.652 162 H HA 0.336 4.892 4.556 -0.000 0.000 0.274 162 H C 1.913 177.245 175.328 0.008 0.000 1.021 162 H CA -0.065 55.985 56.048 0.003 0.000 1.187 162 H CB 0.836 30.587 29.762 -0.019 0.000 1.505 162 H HN 0.339 nan 8.280 nan 0.000 0.530 163 G N 1.155 110.031 108.800 0.126 0.000 2.141 163 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.242 163 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.242 163 G C -0.217 174.717 174.900 0.056 0.000 0.982 163 G CA -0.211 44.947 45.100 0.096 0.000 0.662 163 G HN 0.127 nan 8.290 nan 0.000 0.527 164 I N 1.286 121.892 120.570 0.060 0.000 2.428 164 I HA 0.389 4.558 4.170 -0.000 0.000 0.289 164 I C 1.137 177.270 176.117 0.027 0.000 1.019 164 I CA -1.023 60.290 61.300 0.022 0.000 1.351 164 I CB 1.171 39.188 38.000 0.029 0.000 1.412 164 I HN 0.130 nan 8.210 nan 0.000 0.513 165 I N 6.796 127.356 120.570 -0.017 0.000 2.517 165 I HA -0.011 4.159 4.170 -0.000 0.000 0.285 165 I C 1.037 177.176 176.117 0.037 0.000 1.106 165 I CA -0.017 61.287 61.300 0.007 0.000 1.402 165 I CB 0.459 38.419 38.000 -0.066 0.000 1.399 165 I HN 0.610 nan 8.210 nan 0.000 0.535 166 Q N 6.007 125.863 119.800 0.093 0.000 2.304 166 Q HA 0.360 4.699 4.340 -0.000 0.000 0.204 166 Q C -0.009 176.043 176.000 0.086 0.000 0.936 166 Q CA 0.846 56.712 55.803 0.104 0.000 0.878 166 Q CB 0.645 29.491 28.738 0.181 0.000 0.983 166 Q HN 0.569 nan 8.270 nan 0.000 0.516 167 L N -0.355 120.932 121.223 0.106 0.000 2.409 167 L HA 0.507 4.847 4.340 -0.000 0.000 0.262 167 L C -1.409 175.585 176.870 0.208 0.000 0.992 167 L CA -0.791 54.119 54.840 0.117 0.000 0.817 167 L CB 2.451 44.542 42.059 0.052 0.000 1.350 167 L HN -0.118 nan 8.230 nan 0.000 0.411 168 F N 1.832 121.786 119.950 0.007 0.000 2.745 168 F HA 0.380 4.907 4.527 -0.000 0.000 0.343 168 F C 0.293 176.124 175.800 0.052 0.000 1.196 168 F CA -0.584 57.430 58.000 0.024 0.000 1.021 168 F CB 1.645 40.658 39.000 0.022 0.000 1.297 168 F HN 0.476 nan 8.300 nan 0.000 0.486 169 S N 2.470 118.047 115.700 -0.206 0.000 2.593 169 S HA 0.163 4.633 4.470 -0.000 0.000 0.269 169 S C 1.138 175.688 174.600 -0.083 0.000 1.334 169 S CA 0.075 58.216 58.200 -0.098 0.000 1.015 169 S CB 1.309 64.456 63.200 -0.089 0.000 0.912 169 S HN 0.670 nan 8.310 nan 0.000 0.541 170 T N 2.263 116.819 114.554 0.003 0.000 2.665 170 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 170 T C 2.205 176.913 174.700 0.013 0.000 1.035 170 T CA 1.859 63.980 62.100 0.035 0.000 1.151 170 T CB -1.094 67.796 68.868 0.037 0.000 0.862 170 T HN 0.870 nan 8.240 nan 0.000 0.438 171 A N 1.585 124.397 122.820 -0.013 0.000 1.917 171 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 171 A C 2.688 180.248 177.584 -0.039 0.000 1.182 171 A CA 2.115 54.140 52.037 -0.019 0.000 0.633 171 A CB -1.246 17.749 19.000 -0.009 0.000 0.819 171 A HN 0.545 nan 8.150 nan 0.000 0.448 172 A N -0.011 122.726 122.820 -0.138 0.000 1.892 172 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 172 A C 1.891 179.521 177.584 0.076 0.000 1.188 172 A CA 1.849 53.747 52.037 -0.232 0.000 0.631 172 A CB -0.679 17.653 19.000 -1.113 0.000 0.822 172 A HN 0.688 nan 8.150 nan 0.000 0.447 173 E N -0.469 119.825 120.200 0.156 0.000 2.058 173 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 173 E C 2.322 179.068 176.600 0.243 0.000 0.997 173 E CA 1.401 58.056 56.400 0.425 0.000 0.801 173 E CB -0.280 29.611 29.700 0.318 0.000 0.746 173 E HN 0.569 nan 8.360 nan 0.000 0.450 174 R N 0.253 120.818 120.500 0.108 0.000 2.081 174 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 174 R C 2.460 178.739 176.300 -0.036 0.000 1.131 174 R CA 0.856 56.971 56.100 0.026 0.000 0.960 174 R CB -0.363 29.931 30.300 -0.009 0.000 0.856 174 R HN 0.122 nan 8.270 nan 0.000 0.436 175 L N -0.273 120.910 121.223 -0.066 0.000 2.044 175 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 175 L C 1.590 178.256 176.870 -0.340 0.000 1.075 175 L CA 1.772 56.431 54.840 -0.302 0.000 0.747 175 L CB -0.208 41.603 42.059 -0.414 0.000 0.903 175 L HN 0.002 nan 8.230 nan 0.000 0.435 176 F N -0.920 119.132 119.950 0.170 0.000 2.714 176 F HA 0.339 4.866 4.527 -0.000 0.000 0.294 176 F C 1.887 177.776 175.800 0.148 0.000 1.120 176 F CA 0.571 58.749 58.000 0.296 0.000 1.398 176 F CB -0.044 39.317 39.000 0.600 0.000 1.120 176 F HN 0.176 nan 8.300 nan 0.000 0.589 177 G N -0.389 108.555 108.800 0.241 0.000 2.159 177 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.256 177 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.256 177 G C -0.204 174.600 174.900 -0.160 0.000 0.977 177 G CA -0.279 44.811 45.100 -0.015 0.000 0.652 177 G HN 0.275 nan 8.290 nan 0.000 0.531 178 W N 1.409 122.835 121.300 0.209 0.000 2.449 178 W HA 0.654 5.314 4.660 -0.000 0.000 0.331 178 W C 0.994 177.577 176.519 0.106 0.000 1.119 178 W CA -0.172 57.213 57.345 0.066 0.000 1.240 178 W CB 1.156 30.541 29.460 -0.125 0.000 1.251 178 W HN 0.449 nan 8.180 nan 0.000 0.576 179 S N 0.286 116.154 115.700 0.280 0.000 2.652 179 S HA 0.123 4.593 4.470 -0.000 0.000 0.270 179 S C 1.066 175.748 174.600 0.137 0.000 1.243 179 S CA -0.364 57.964 58.200 0.213 0.000 0.999 179 S CB 1.565 64.848 63.200 0.139 0.000 0.973 179 S HN 0.716 nan 8.310 nan 0.000 0.544 180 E N 0.014 120.333 120.200 0.198 0.000 2.065 180 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 180 E C 1.539 178.145 176.600 0.009 0.000 1.016 180 E CA 1.533 58.031 56.400 0.162 0.000 0.818 180 E CB -0.238 29.577 29.700 0.192 0.000 0.749 180 E HN 0.632 nan 8.360 nan 0.000 0.453 181 L N 1.324 122.564 121.223 0.028 0.000 2.046 181 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 181 L C 2.173 179.022 176.870 -0.035 0.000 1.077 181 L CA 1.727 56.568 54.840 0.002 0.000 0.747 181 L CB -0.797 41.277 42.059 0.025 0.000 0.896 181 L HN 0.201 nan 8.230 nan 0.000 0.432 182 E N -0.721 119.475 120.200 -0.007 0.000 2.058 182 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 182 E C 2.207 178.686 176.600 -0.202 0.000 0.997 182 E CA 1.341 57.737 56.400 -0.006 0.000 0.801 182 E CB -0.236 29.585 29.700 0.203 0.000 0.746 182 E HN 0.510 nan 8.360 nan 0.000 0.450 183 A N 1.314 123.927 122.820 -0.345 0.000 1.897 183 A HA -0.032 4.287 4.320 -0.000 0.000 0.215 183 A C 1.387 178.708 177.584 -0.438 0.000 1.181 183 A CA 0.345 51.983 52.037 -0.665 0.000 0.620 183 A CB -0.416 17.757 19.000 -1.378 0.000 0.821 183 A HN 0.079 nan 8.150 nan 0.000 0.443 184 I N -0.137 120.278 120.570 -0.259 0.000 2.683 184 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 184 I C 1.564 177.610 176.117 -0.118 0.000 1.175 184 I CA 1.228 62.450 61.300 -0.131 0.000 1.429 184 I CB 0.431 38.403 38.000 -0.047 0.000 1.371 184 I HN 0.527 nan 8.210 nan 0.000 0.569 185 G N 3.766 112.513 108.800 -0.089 0.000 2.176 185 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 185 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 185 G C 0.171 175.003 174.900 -0.114 0.000 0.979 185 G CA -0.415 44.640 45.100 -0.076 0.000 0.641 185 G HN 0.521 nan 8.290 nan 0.000 0.530 186 Q N 0.116 119.808 119.800 -0.181 0.000 2.205 186 Q HA 0.454 4.794 4.340 -0.000 0.000 0.249 186 Q C 0.262 176.154 176.000 -0.180 0.000 0.948 186 Q CA -0.886 54.785 55.803 -0.221 0.000 0.895 186 Q CB 0.725 29.241 28.738 -0.371 0.000 1.249 186 Q HN 0.420 nan 8.270 nan 0.000 0.458 187 N N -0.781 117.822 118.700 -0.162 0.000 2.492 187 N HA -0.043 4.697 4.740 -0.000 0.000 0.260 187 N C 0.960 176.367 175.510 -0.172 0.000 1.215 187 N CA 0.016 52.992 53.050 -0.123 0.000 0.923 187 N CB 0.765 39.194 38.487 -0.096 0.000 1.092 187 N HN 0.365 nan 8.380 nan 0.000 0.448 188 V N 2.793 122.628 119.914 -0.131 0.000 2.720 188 V HA -0.215 3.905 4.120 -0.000 0.000 0.256 188 V C 1.550 177.498 176.094 -0.244 0.000 1.082 188 V CA 2.080 64.269 62.300 -0.185 0.000 1.101 188 V CB -1.032 30.712 31.823 -0.132 0.000 0.693 188 V HN 0.912 nan 8.190 nan 0.000 0.479 189 N N 1.568 120.150 118.700 -0.196 0.000 2.520 189 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 189 N C 1.504 176.928 175.510 -0.144 0.000 1.068 189 N CA 1.879 54.823 53.050 -0.176 0.000 0.911 189 N CB -1.130 37.298 38.487 -0.097 0.000 0.961 189 N HN 0.711 nan 8.380 nan 0.000 0.446 190 I N -3.045 117.411 120.570 -0.189 0.000 2.850 190 I HA -0.046 4.124 4.170 -0.000 0.000 0.266 190 I C 1.205 177.269 176.117 -0.089 0.000 1.257 190 I CA 1.066 62.257 61.300 -0.182 0.000 1.465 190 I CB -0.235 37.520 38.000 -0.408 0.000 1.091 190 I HN 0.040 nan 8.210 nan 0.000 0.467 191 L N 1.227 122.372 121.223 -0.129 0.000 2.607 191 L HA 0.353 4.692 4.340 -0.000 0.000 0.228 191 L C 0.720 177.620 176.870 0.050 0.000 1.123 191 L CA -0.097 54.715 54.840 -0.048 0.000 0.890 191 L CB -0.045 41.837 42.059 -0.295 0.000 1.103 191 L HN 0.414 nan 8.230 nan 0.000 0.468 192 M N -1.288 118.309 119.600 -0.004 0.000 2.644 192 M HA 0.679 5.158 4.480 -0.000 0.000 0.304 192 M C -2.937 173.381 176.300 0.030 0.000 1.215 192 M CA -2.011 53.291 55.300 0.003 0.000 0.871 192 M CB 2.141 34.711 32.600 -0.051 0.000 1.740 192 M HN -0.350 nan 8.290 nan 0.000 0.464 193 P HA 0.296 nan 4.420 nan 0.000 0.281 193 P C -1.001 176.320 177.300 0.034 0.000 1.264 193 P CA -0.263 62.861 63.100 0.040 0.000 0.824 193 P CB 0.545 32.270 31.700 0.042 0.000 1.092 194 E N 1.454 121.672 120.200 0.031 0.000 2.436 194 E HA 0.018 4.367 4.350 -0.000 0.000 0.262 194 E C -1.255 175.367 176.600 0.036 0.000 1.063 194 E CA -0.920 55.497 56.400 0.028 0.000 0.944 194 E CB -0.280 29.433 29.700 0.021 0.000 0.950 194 E HN 0.414 nan 8.360 nan 0.000 0.444 195 P HA -0.009 nan 4.420 nan 0.000 0.241 195 P C 0.331 177.660 177.300 0.049 0.000 1.191 195 P CA 0.380 63.503 63.100 0.038 0.000 0.771 195 P CB 0.481 32.208 31.700 0.046 0.000 0.929 196 D N 0.800 121.255 120.400 0.090 0.000 2.104 196 D HA -0.168 4.471 4.640 -0.000 0.000 0.194 196 D C 2.050 178.391 176.300 0.067 0.000 0.994 196 D CA 0.978 55.072 54.000 0.156 0.000 0.830 196 D CB -0.347 40.567 40.800 0.190 0.000 0.959 196 D HN 0.199 nan 8.370 nan 0.000 0.452 197 R N 0.740 121.255 120.500 0.026 0.000 2.134 197 R HA -0.159 4.180 4.340 -0.000 0.000 0.248 197 R C 1.957 178.232 176.300 -0.041 0.000 1.143 197 R CA 1.981 58.074 56.100 -0.012 0.000 0.957 197 R CB -0.121 30.173 30.300 -0.011 0.000 0.867 197 R HN 0.007 nan 8.270 nan 0.000 0.441 198 S N -0.508 115.160 115.700 -0.053 0.000 2.496 198 S HA 0.082 4.551 4.470 -0.000 0.000 0.224 198 S C 1.553 176.062 174.600 -0.151 0.000 0.996 198 S CA 0.528 58.681 58.200 -0.079 0.000 0.927 198 S CB 0.127 63.295 63.200 -0.054 0.000 0.774 198 S HN 0.392 nan 8.310 nan 0.000 0.524 199 R N -0.273 120.083 120.500 -0.241 0.000 2.237 199 R HA 0.214 4.553 4.340 -0.000 0.000 0.195 199 R C 1.959 177.719 176.300 -0.901 0.000 0.956 199 R CA 0.096 55.880 56.100 -0.527 0.000 1.029 199 R CB -0.182 29.780 30.300 -0.563 0.000 0.972 199 R HN 0.425 nan 8.270 nan 0.000 0.493 200 H N 1.500 120.178 119.070 -0.653 0.000 2.353 200 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 200 H C 0.873 176.036 175.328 -0.275 0.000 1.103 200 H CA 1.836 57.625 56.048 -0.431 0.000 1.293 200 H CB 0.349 30.062 29.762 -0.082 0.000 1.372 200 H HN 0.174 nan 8.280 nan 0.000 0.501 201 D N -0.219 120.080 120.400 -0.169 0.000 2.133 201 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 201 D C 2.407 178.613 176.300 -0.157 0.000 0.997 201 D CA 1.767 55.694 54.000 -0.121 0.000 0.840 201 D CB -0.274 40.475 40.800 -0.085 0.000 0.947 201 D HN 0.498 nan 8.370 nan 0.000 0.452 202 S N -0.432 115.131 115.700 -0.229 0.000 2.406 202 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 202 S C 2.198 176.753 174.600 -0.075 0.000 1.020 202 S CA 0.447 58.554 58.200 -0.154 0.000 0.965 202 S CB -1.016 62.094 63.200 -0.150 0.000 0.798 202 S HN 0.438 nan 8.310 nan 0.000 0.488 203 Y N 1.809 122.005 120.300 -0.173 0.000 2.114 203 Y HA -0.130 4.419 4.550 -0.000 0.000 0.282 203 Y C 2.505 178.249 175.900 -0.260 0.000 1.165 203 Y CA 1.118 59.070 58.100 -0.247 0.000 1.148 203 Y CB -0.503 37.713 38.460 -0.408 0.000 0.972 203 Y HN 0.256 nan 8.280 nan 0.000 0.504 204 I N -0.517 119.974 120.570 -0.132 0.000 2.163 204 I HA -0.296 3.873 4.170 -0.000 0.000 0.240 204 I C 2.407 178.503 176.117 -0.036 0.000 1.081 204 I CA 1.226 62.437 61.300 -0.148 0.000 1.353 204 I CB -0.626 37.271 38.000 -0.172 0.000 1.054 204 I HN 0.110 nan 8.210 nan 0.000 0.407 205 S N 0.774 116.458 115.700 -0.027 0.000 2.368 205 S HA -0.286 4.183 4.470 -0.000 0.000 0.226 205 S C 2.077 176.669 174.600 -0.014 0.000 1.044 205 S CA 1.659 59.855 58.200 -0.007 0.000 1.062 205 S CB -0.577 62.612 63.200 -0.019 0.000 0.931 205 S HN 0.378 nan 8.310 nan 0.000 0.440 206 R N -0.014 120.477 120.500 -0.016 0.000 2.094 206 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 206 R C 2.257 178.531 176.300 -0.043 0.000 1.137 206 R CA 2.027 58.111 56.100 -0.027 0.000 0.943 206 R CB -0.731 29.558 30.300 -0.019 0.000 0.850 206 R HN 0.547 nan 8.270 nan 0.000 0.433 207 Y N 1.330 121.548 120.300 -0.136 0.000 2.181 207 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 207 Y C 2.323 178.192 175.900 -0.052 0.000 1.146 207 Y CA 1.830 59.852 58.100 -0.130 0.000 1.164 207 Y CB -0.135 38.220 38.460 -0.175 0.000 0.982 207 Y HN 0.054 nan 8.280 nan 0.000 0.515 208 R N -0.756 119.669 120.500 -0.125 0.000 2.105 208 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 208 R C 2.031 178.219 176.300 -0.186 0.000 1.135 208 R CA 1.961 57.978 56.100 -0.139 0.000 0.967 208 R CB -0.625 29.682 30.300 0.013 0.000 0.861 208 R HN 0.358 nan 8.270 nan 0.000 0.442 209 T N -0.149 114.321 114.554 -0.140 0.000 2.735 209 T HA -0.111 4.239 4.350 -0.000 0.000 0.256 209 T C 2.094 176.708 174.700 -0.142 0.000 1.042 209 T CA 1.794 63.827 62.100 -0.111 0.000 1.147 209 T CB -0.436 68.391 68.868 -0.068 0.000 0.865 209 T HN 0.452 nan 8.240 nan 0.000 0.421 210 T N 0.279 114.736 114.554 -0.161 0.000 2.985 210 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 210 T C 1.328 175.913 174.700 -0.192 0.000 1.076 210 T CA 0.834 62.852 62.100 -0.136 0.000 1.135 210 T CB -0.584 68.227 68.868 -0.094 0.000 0.890 210 T HN 0.248 nan 8.240 nan 0.000 0.480 211 S N 1.505 116.961 115.700 -0.406 0.000 3.533 211 S HA -0.122 4.348 4.470 -0.000 0.000 0.347 211 S C -0.699 173.805 174.600 -0.160 0.000 1.101 211 S CA 0.768 58.639 58.200 -0.548 0.000 1.009 211 S CB -1.773 61.240 63.200 -0.311 0.000 0.916 211 S HN 0.754 nan 8.310 nan 0.000 0.496 212 D N 2.395 122.780 120.400 -0.025 0.000 2.329 212 D HA 0.352 4.992 4.640 -0.000 0.000 0.232 212 D C -2.055 174.454 176.300 0.349 0.000 1.088 212 D CA -1.524 52.574 54.000 0.162 0.000 0.835 212 D CB 1.057 41.927 40.800 0.117 0.000 1.078 212 D HN 0.150 nan 8.370 nan 0.000 0.495 213 P HA 0.089 nan 4.420 nan 0.000 0.271 213 P C 0.046 177.492 177.300 0.244 0.000 1.220 213 P CA 0.110 63.316 63.100 0.176 0.000 0.768 213 P CB 1.232 32.999 31.700 0.112 0.000 0.848 214 H N 1.641 120.676 119.070 -0.059 0.000 2.681 214 H HA 0.282 4.838 4.556 -0.000 0.000 0.268 214 H C 1.330 176.596 175.328 -0.103 0.000 0.967 214 H CA 0.252 56.252 56.048 -0.079 0.000 1.233 214 H CB 0.825 30.518 29.762 -0.115 0.000 1.445 214 H HN 0.291 nan 8.280 nan 0.000 0.494 215 I N 0.419 120.982 120.570 -0.012 0.000 4.624 215 I HA 0.081 4.250 4.170 -0.000 0.000 0.327 215 I C 0.148 176.231 176.117 -0.057 0.000 1.295 215 I CA 0.032 61.300 61.300 -0.054 0.000 1.267 215 I CB 1.360 39.308 38.000 -0.087 0.000 1.249 215 I HN 0.012 nan 8.210 nan 0.000 0.440 216 I N 3.053 123.557 120.570 -0.110 0.000 2.662 216 I HA -0.012 4.158 4.170 -0.000 0.000 0.285 216 I C 1.451 177.566 176.117 -0.004 0.000 1.161 216 I CA 0.944 62.193 61.300 -0.085 0.000 1.415 216 I CB 0.148 38.024 38.000 -0.205 0.000 1.385 216 I HN 0.486 nan 8.210 nan 0.000 0.552 217 G N 6.065 114.886 108.800 0.035 0.000 2.212 217 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 217 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 217 G C 0.746 175.672 174.900 0.043 0.000 1.002 217 G CA 0.449 45.578 45.100 0.050 0.000 0.729 217 G HN 0.614 nan 8.290 nan 0.000 0.517 218 I N -0.298 120.292 120.570 0.034 0.000 3.300 218 I HA 0.357 4.527 4.170 -0.000 0.000 0.279 218 I C 1.640 177.792 176.117 0.058 0.000 1.172 218 I CA 1.364 62.684 61.300 0.034 0.000 1.431 218 I CB -1.452 36.556 38.000 0.014 0.000 1.240 218 I HN 1.256 nan 8.210 nan 0.000 0.453 219 G N 2.527 111.350 108.800 0.039 0.000 2.716 219 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.686 219 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.686 219 G C -0.382 174.482 174.900 -0.060 0.000 1.337 219 G CA -0.418 44.693 45.100 0.018 0.000 0.829 219 G HN 0.553 nan 8.290 nan 0.000 0.599 220 R N 0.044 120.373 120.500 -0.285 0.000 2.664 220 R HA 0.540 4.880 4.340 -0.000 0.000 0.266 220 R C -0.842 175.309 176.300 -0.249 0.000 1.046 220 R CA -1.101 54.897 56.100 -0.170 0.000 0.885 220 R CB 1.118 31.351 30.300 -0.112 0.000 1.254 220 R HN 0.644 nan 8.270 nan 0.000 0.465 221 I N 4.306 124.844 120.570 -0.054 0.000 2.331 221 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 221 I C 0.194 176.284 176.117 -0.045 0.000 0.998 221 I CA -0.616 60.673 61.300 -0.018 0.000 1.267 221 I CB 1.490 39.522 38.000 0.053 0.000 1.386 221 I HN 0.391 nan 8.210 nan 0.000 0.476 222 V N 1.628 121.503 119.914 -0.066 0.000 3.167 222 V HA 0.615 4.734 4.120 -0.000 0.000 0.310 222 V C -0.235 175.792 176.094 -0.112 0.000 1.207 222 V CA -0.628 61.629 62.300 -0.072 0.000 1.059 222 V CB 1.914 33.695 31.823 -0.070 0.000 1.079 222 V HN 0.592 nan 8.190 nan 0.000 0.446 223 T N 1.846 116.335 114.554 -0.108 0.000 2.743 223 T HA 0.689 5.039 4.350 -0.000 0.000 0.293 223 T C 0.301 174.862 174.700 -0.232 0.000 0.945 223 T CA 0.448 62.448 62.100 -0.167 0.000 1.030 223 T CB 0.810 69.632 68.868 -0.077 0.000 0.912 223 T HN 1.297 nan 8.240 nan 0.000 0.483 224 G N 1.970 110.454 108.800 -0.526 0.000 2.461 224 G HA2 0.636 4.596 3.960 -0.000 0.000 0.329 224 G HA3 0.636 4.596 3.960 -0.000 0.000 0.329 224 G C -1.032 173.731 174.900 -0.229 0.000 1.170 224 G CA -0.667 44.162 45.100 -0.452 0.000 0.935 224 G HN 0.619 nan 8.290 nan 0.000 0.492 225 K N 0.327 120.846 120.400 0.198 0.000 2.397 225 K HA 0.391 4.711 4.320 -0.000 0.000 0.253 225 K C -0.131 176.803 176.600 0.557 0.000 0.932 225 K CA -0.675 55.808 56.287 0.327 0.000 0.795 225 K CB 1.596 34.221 32.500 0.209 0.000 1.159 225 K HN 0.519 nan 8.250 nan 0.000 0.424 226 R N 1.935 122.714 120.500 0.466 0.000 2.528 226 R HA 0.177 4.517 4.340 -0.000 0.000 0.271 226 R C 1.108 177.546 176.300 0.230 0.000 1.056 226 R CA -0.736 55.592 56.100 0.380 0.000 1.117 226 R CB 0.710 31.113 30.300 0.171 0.000 1.085 226 R HN 0.606 nan 8.270 nan 0.000 0.530 227 R N 1.902 122.414 120.500 0.020 0.000 2.134 227 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 227 R C 0.844 177.033 176.300 -0.185 0.000 1.143 227 R CA 2.574 58.434 56.100 -0.399 0.000 0.957 227 R CB -0.687 29.019 30.300 -0.990 0.000 0.867 227 R HN 0.807 nan 8.270 nan 0.000 0.441 228 D N -1.492 118.839 120.400 -0.115 0.000 2.332 228 D HA 0.123 4.763 4.640 -0.000 0.000 0.244 228 D C 1.098 177.401 176.300 0.006 0.000 1.136 228 D CA 0.739 54.702 54.000 -0.061 0.000 0.884 228 D CB -0.192 40.571 40.800 -0.062 0.000 0.906 228 D HN 0.521 nan 8.370 nan 0.000 0.520 229 G N 0.033 108.865 108.800 0.053 0.000 2.234 229 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 229 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 229 G C 0.575 175.534 174.900 0.099 0.000 0.987 229 G CA 0.592 45.742 45.100 0.084 0.000 0.625 229 G HN 0.820 nan 8.290 nan 0.000 0.532 230 T N 0.852 115.463 114.554 0.096 0.000 2.901 230 T HA 0.521 4.871 4.350 -0.000 0.000 0.301 230 T C 0.585 175.407 174.700 0.202 0.000 1.012 230 T CA 0.678 62.846 62.100 0.113 0.000 1.135 230 T CB 1.510 70.424 68.868 0.077 0.000 0.936 230 T HN 1.231 nan 8.240 nan 0.000 0.539 231 T N 0.659 115.325 114.554 0.187 0.000 2.943 231 T HA 0.764 5.113 4.350 -0.000 0.000 0.284 231 T C -0.484 174.397 174.700 0.301 0.000 1.015 231 T CA -1.042 61.189 62.100 0.217 0.000 1.042 231 T CB 0.949 69.876 68.868 0.098 0.000 1.055 231 T HN 0.950 nan 8.240 nan 0.000 0.500 232 F N -1.404 118.572 119.950 0.042 0.000 2.693 232 F HA 0.774 5.301 4.527 -0.000 0.000 0.309 232 F C -3.341 172.480 175.800 0.036 0.000 1.129 232 F CA -2.490 55.526 58.000 0.026 0.000 0.948 232 F CB 1.003 40.002 39.000 -0.002 0.000 1.315 232 F HN 0.472 nan 8.300 nan 0.000 0.447 233 P HA 0.554 nan 4.420 nan 0.000 0.292 233 P C -1.466 175.877 177.300 0.071 0.000 1.283 233 P CA -0.440 62.657 63.100 -0.005 0.000 0.835 233 P CB 1.929 33.671 31.700 0.070 0.000 1.017 234 M N 0.322 119.906 119.600 -0.027 0.000 2.421 234 M HA 0.428 4.908 4.480 -0.000 0.000 0.287 234 M C -0.739 175.602 176.300 0.067 0.000 1.183 234 M CA -0.862 54.483 55.300 0.073 0.000 0.916 234 M CB 2.530 35.151 32.600 0.035 0.000 1.701 234 M HN 0.276 nan 8.290 nan 0.000 0.470 235 H N 2.492 121.587 119.070 0.041 0.000 2.548 235 H HA 0.606 5.162 4.556 -0.000 0.000 0.331 235 H C -2.033 173.335 175.328 0.067 0.000 1.093 235 H CA -0.320 55.747 56.048 0.031 0.000 1.367 235 H CB 1.531 31.299 29.762 0.010 0.000 1.455 235 H HN 0.678 nan 8.280 nan 0.000 0.519 236 L N 3.753 124.649 121.223 -0.545 0.000 2.362 236 L HA 0.316 4.655 4.340 -0.000 0.000 0.275 236 L C -0.937 175.782 176.870 -0.252 0.000 0.998 236 L CA -0.339 54.359 54.840 -0.236 0.000 0.820 236 L CB 1.916 43.896 42.059 -0.132 0.000 1.270 236 L HN 0.538 nan 8.230 nan 0.000 0.415 237 S N 5.633 121.373 115.700 0.066 0.000 2.502 237 S HA 0.719 5.188 4.470 -0.000 0.000 0.304 237 S C -0.713 174.015 174.600 0.213 0.000 1.097 237 S CA -0.643 57.650 58.200 0.156 0.000 1.045 237 S CB 1.697 65.061 63.200 0.273 0.000 1.019 237 S HN 0.367 nan 8.310 nan 0.000 0.481 238 I N 2.338 122.988 120.570 0.134 0.000 2.441 238 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 238 I C 0.722 176.947 176.117 0.180 0.000 0.994 238 I CA -0.362 61.016 61.300 0.129 0.000 1.144 238 I CB 1.178 39.198 38.000 0.033 0.000 1.314 238 I HN 0.789 nan 8.210 nan 0.000 0.445 239 G N 4.135 113.073 108.800 0.230 0.000 2.416 239 G HA2 0.458 4.418 3.960 -0.000 0.000 0.329 239 G HA3 0.458 4.418 3.960 -0.000 0.000 0.329 239 G C -0.795 174.231 174.900 0.210 0.000 1.173 239 G CA -0.415 44.819 45.100 0.222 0.000 0.929 239 G HN 0.636 nan 8.290 nan 0.000 0.475 240 E N 1.264 121.561 120.200 0.162 0.000 2.174 240 E HA 0.550 4.900 4.350 -0.000 0.000 0.282 240 E C -0.324 176.270 176.600 -0.010 0.000 0.992 240 E CA -0.264 56.170 56.400 0.057 0.000 0.803 240 E CB 0.910 30.694 29.700 0.140 0.000 1.090 240 E HN 0.388 nan 8.360 nan 0.000 0.396 241 M N 2.213 121.746 119.600 -0.111 0.000 2.667 241 M HA 0.303 4.783 4.480 -0.000 0.000 0.286 241 M C -1.292 174.974 176.300 -0.056 0.000 1.270 241 M CA -0.751 54.520 55.300 -0.048 0.000 0.826 241 M CB 2.462 35.054 32.600 -0.013 0.000 1.743 241 M HN 0.406 nan 8.290 nan 0.000 0.460 242 Q N -0.214 119.590 119.800 0.007 0.000 2.389 242 Q HA 0.871 5.211 4.340 -0.000 0.000 0.277 242 Q C -1.382 174.662 176.000 0.073 0.000 1.082 242 Q CA -0.894 54.947 55.803 0.063 0.000 0.810 242 Q CB 2.477 31.222 28.738 0.012 0.000 1.374 242 Q HN 0.563 nan 8.270 nan 0.000 0.422 243 S N 0.322 116.115 115.700 0.155 0.000 2.533 243 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 243 S C 0.026 174.702 174.600 0.127 0.000 1.143 243 S CA 0.134 58.363 58.200 0.049 0.000 0.891 243 S CB 1.353 64.453 63.200 -0.167 0.000 1.105 243 S HN 1.612 nan 8.310 nan 0.000 0.468 244 G N 2.329 111.162 108.800 0.054 0.000 2.422 244 G HA2 0.016 3.976 3.960 -0.000 0.000 0.301 244 G HA3 0.016 3.976 3.960 -0.000 0.000 0.301 244 G C 1.466 176.396 174.900 0.051 0.000 0.981 244 G CA 1.231 46.361 45.100 0.051 0.000 0.994 244 G HN 2.263 nan 8.290 nan 0.000 0.514 245 G N -1.423 107.399 108.800 0.037 0.000 2.302 245 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 245 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 245 G C 0.355 175.255 174.900 -0.000 0.000 0.995 245 G CA 1.232 46.342 45.100 0.016 0.000 0.622 245 G HN 1.069 nan 8.290 nan 0.000 0.538 246 E N 2.175 122.384 120.200 0.014 0.000 2.313 246 E HA 0.477 4.827 4.350 -0.000 0.000 0.272 246 E C -2.206 174.329 176.600 -0.108 0.000 1.038 246 E CA -1.752 54.599 56.400 -0.083 0.000 0.863 246 E CB 1.423 31.036 29.700 -0.145 0.000 1.060 246 E HN 0.276 nan 8.360 nan 0.000 0.402 247 P HA 0.123 nan 4.420 nan 0.000 0.282 247 P C -1.384 175.508 177.300 -0.680 0.000 1.249 247 P CA -0.153 62.734 63.100 -0.354 0.000 0.806 247 P CB 0.581 32.082 31.700 -0.333 0.000 0.984 248 Y N 0.547 120.501 120.300 -0.577 0.000 2.492 248 Y HA 0.503 5.053 4.550 -0.000 0.000 0.346 248 Y C -0.199 175.262 175.900 -0.732 0.000 0.997 248 Y CA -0.470 57.356 58.100 -0.457 0.000 1.025 248 Y CB 1.887 40.219 38.460 -0.213 0.000 1.263 248 Y HN 0.190 nan 8.280 nan 0.000 0.454 249 F N 0.720 120.740 119.950 0.117 0.000 2.495 249 F HA 0.619 5.146 4.527 -0.000 0.000 0.327 249 F C 0.035 175.847 175.800 0.020 0.000 1.103 249 F CA -0.953 57.079 58.000 0.054 0.000 0.949 249 F CB 2.178 41.186 39.000 0.014 0.000 1.142 249 F HN 0.332 nan 8.300 nan 0.000 0.457 250 T N -0.519 114.111 114.554 0.126 0.000 2.829 250 T HA 0.803 5.152 4.350 -0.000 0.000 0.280 250 T C -0.289 174.290 174.700 -0.202 0.000 0.999 250 T CA -0.855 61.186 62.100 -0.099 0.000 0.983 250 T CB 1.621 70.354 68.868 -0.224 0.000 0.968 250 T HN 0.889 nan 8.240 nan 0.000 0.446 251 G N 2.096 110.712 108.800 -0.308 0.000 2.470 251 G HA2 0.632 4.592 3.960 -0.000 0.000 0.320 251 G HA3 0.632 4.592 3.960 -0.000 0.000 0.320 251 G C -1.221 173.430 174.900 -0.415 0.000 1.245 251 G CA -0.834 44.134 45.100 -0.220 0.000 0.935 251 G HN 0.638 nan 8.290 nan 0.000 0.476 252 F N 1.684 121.680 119.950 0.076 0.000 2.427 252 F HA 0.511 5.038 4.527 -0.000 0.000 0.346 252 F C 0.225 176.087 175.800 0.102 0.000 1.120 252 F CA -0.872 57.178 58.000 0.083 0.000 1.033 252 F CB 2.399 41.447 39.000 0.080 0.000 1.126 252 F HN 0.164 nan 8.300 nan 0.000 0.462 253 V N 3.656 123.734 119.914 0.273 0.000 2.513 253 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 253 V C -0.499 175.726 176.094 0.217 0.000 1.035 253 V CA -0.904 61.536 62.300 0.233 0.000 0.889 253 V CB 1.947 33.923 31.823 0.255 0.000 0.988 253 V HN 0.677 nan 8.190 nan 0.000 0.440 254 R N 2.607 123.237 120.500 0.216 0.000 2.409 254 R HA 0.404 4.744 4.340 -0.000 0.000 0.313 254 R C -0.765 175.646 176.300 0.185 0.000 0.953 254 R CA -0.510 55.694 56.100 0.174 0.000 0.849 254 R CB 1.092 31.480 30.300 0.147 0.000 1.171 254 R HN 0.759 nan 8.270 nan 0.000 0.458 255 D N 4.288 124.788 120.400 0.167 0.000 2.401 255 D HA 0.020 4.660 4.640 -0.000 0.000 0.254 255 D C 0.186 176.614 176.300 0.212 0.000 1.192 255 D CA 0.195 54.318 54.000 0.205 0.000 0.885 255 D CB 0.878 41.714 40.800 0.060 0.000 1.147 255 D HN 0.644 nan 8.370 nan 0.000 0.478 256 L N 3.358 124.731 121.223 0.249 0.000 2.769 256 L HA 0.061 4.401 4.340 -0.000 0.000 0.240 256 L C 1.867 178.899 176.870 0.270 0.000 1.163 256 L CA -0.118 54.870 54.840 0.247 0.000 0.962 256 L CB 0.076 42.211 42.059 0.127 0.000 1.258 256 L HN 0.402 nan 8.230 nan 0.000 0.513 257 T N -0.159 114.524 114.554 0.215 0.000 2.652 257 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 257 T C 1.709 176.463 174.700 0.090 0.000 1.039 257 T CA 1.979 64.165 62.100 0.144 0.000 1.153 257 T CB 0.010 68.914 68.868 0.060 0.000 0.863 257 T HN 0.461 nan 8.240 nan 0.000 0.428 258 E N 0.523 120.748 120.200 0.043 0.000 2.058 258 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 258 E C 2.066 178.621 176.600 -0.075 0.000 0.997 258 E CA 1.290 57.657 56.400 -0.056 0.000 0.801 258 E CB -0.211 29.403 29.700 -0.143 0.000 0.746 258 E HN 0.673 nan 8.360 nan 0.000 0.450 259 H N 0.245 119.329 119.070 0.022 0.000 2.319 259 H HA -0.171 4.385 4.556 -0.000 0.000 0.297 259 H C 2.290 177.633 175.328 0.025 0.000 1.097 259 H CA 1.817 57.877 56.048 0.021 0.000 1.285 259 H CB -0.292 29.485 29.762 0.025 0.000 1.368 259 H HN 0.389 nan 8.280 nan 0.000 0.495 260 Q N 0.835 120.736 119.800 0.168 0.000 2.084 260 Q HA -0.178 4.161 4.340 -0.000 0.000 0.202 260 Q C 2.253 178.291 176.000 0.063 0.000 0.978 260 Q CA 1.364 57.229 55.803 0.103 0.000 0.844 260 Q CB 0.143 28.941 28.738 0.100 0.000 0.898 260 Q HN 0.558 nan 8.270 nan 0.000 0.426 261 Q N -0.914 118.914 119.800 0.046 0.000 2.079 261 Q HA -0.119 4.220 4.340 -0.000 0.000 0.200 261 Q C 2.084 178.091 176.000 0.011 0.000 0.974 261 Q CA 1.829 57.646 55.803 0.023 0.000 0.840 261 Q CB 0.054 28.797 28.738 0.009 0.000 0.898 261 Q HN 0.380 nan 8.270 nan 0.000 0.430 262 T N 1.088 115.642 114.554 0.000 0.000 2.635 262 T HA -0.286 4.064 4.350 -0.000 0.000 0.267 262 T C 1.763 176.470 174.700 0.012 0.000 1.040 262 T CA 1.804 63.901 62.100 -0.006 0.000 1.156 262 T CB -0.320 68.531 68.868 -0.027 0.000 0.863 262 T HN 0.404 nan 8.240 nan 0.000 0.430 263 Q N 0.978 120.796 119.800 0.029 0.000 2.050 263 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 263 Q C 2.497 178.512 176.000 0.025 0.000 0.980 263 Q CA 1.672 57.495 55.803 0.032 0.000 0.840 263 Q CB -0.419 28.348 28.738 0.048 0.000 0.898 263 Q HN 0.508 nan 8.270 nan 0.000 0.424 264 A N 1.002 123.838 122.820 0.026 0.000 1.908 264 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 264 A C 2.151 179.744 177.584 0.015 0.000 1.181 264 A CA 1.850 53.900 52.037 0.021 0.000 0.627 264 A CB -0.689 18.325 19.000 0.024 0.000 0.818 264 A HN 0.414 nan 8.150 nan 0.000 0.445 265 R N 0.049 120.555 120.500 0.012 0.000 2.075 265 R HA 0.047 4.387 4.340 -0.000 0.000 0.232 265 R C 1.856 178.159 176.300 0.006 0.000 1.126 265 R CA 1.511 57.615 56.100 0.006 0.000 0.963 265 R CB -0.852 29.449 30.300 0.002 0.000 0.858 265 R HN 0.510 nan 8.270 nan 0.000 0.435 266 L N 0.260 121.488 121.223 0.007 0.000 2.191 266 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 266 L C 2.616 179.491 176.870 0.008 0.000 1.103 266 L CA 1.666 56.510 54.840 0.007 0.000 0.769 266 L CB -0.421 41.643 42.059 0.008 0.000 0.908 266 L HN 0.420 nan 8.230 nan 0.000 0.438 267 Q N 0.254 120.060 119.800 0.010 0.000 2.137 267 Q HA -0.227 4.113 4.340 -0.000 0.000 0.198 267 Q C 2.094 178.099 176.000 0.008 0.000 0.960 267 Q CA 1.290 57.099 55.803 0.010 0.000 0.847 267 Q CB 0.083 28.828 28.738 0.013 0.000 0.915 267 Q HN 0.421 nan 8.270 nan 0.000 0.448 268 E N -0.337 119.867 120.200 0.008 0.000 2.274 268 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 268 E C 0.126 176.729 176.600 0.005 0.000 0.996 268 E CA 0.129 56.533 56.400 0.007 0.000 0.840 268 E CB 0.235 29.939 29.700 0.007 0.000 0.772 268 E HN 0.322 nan 8.360 nan 0.000 0.491 269 L N 0.000 121.226 121.223 0.005 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 0.002 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502