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 1xj2_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 0.000 176.348 176.300 0.081 0.000 2.045 154 D CA 0.000 54.043 54.000 0.072 0.000 0.868 154 D CB 0.000 40.842 40.800 0.070 0.000 0.688 155 A N 1.001 123.869 122.820 0.080 0.000 2.386 155 A HA 0.559 4.879 4.320 -0.000 0.000 0.248 155 A C -0.080 177.550 177.584 0.077 0.000 1.082 155 A CA 0.285 52.358 52.037 0.061 0.000 0.789 155 A CB 0.339 19.410 19.000 0.120 0.000 1.025 155 A HN 0.384 nan 8.150 nan 0.000 0.490 156 M N 2.118 121.708 119.600 -0.017 0.000 2.327 156 M HA 0.617 5.096 4.480 -0.000 0.000 0.298 156 M C -2.094 174.129 176.300 -0.128 0.000 1.065 156 M CA -0.448 54.811 55.300 -0.069 0.000 0.916 156 M CB 1.330 33.927 32.600 -0.005 0.000 1.630 156 M HN 0.587 nan 8.290 nan 0.000 0.442 157 I N 4.196 124.685 120.570 -0.135 0.000 2.582 157 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 157 I C -0.960 175.133 176.117 -0.039 0.000 1.066 157 I CA -0.690 60.586 61.300 -0.041 0.000 1.053 157 I CB 2.409 40.410 38.000 0.002 0.000 1.241 157 I HN 0.330 nan 8.210 nan 0.000 0.421 158 V N 6.465 126.400 119.914 0.034 0.000 2.495 158 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 158 V C -0.209 175.962 176.094 0.128 0.000 1.031 158 V CA -0.590 61.748 62.300 0.063 0.000 0.871 158 V CB 1.768 33.620 31.823 0.048 0.000 0.988 158 V HN 0.609 nan 8.190 nan 0.000 0.432 159 I N 0.887 121.562 120.570 0.176 0.000 2.892 159 I HA 0.816 4.986 4.170 -0.000 0.000 0.306 159 I C -0.363 175.858 176.117 0.173 0.000 1.078 159 I CA -0.862 60.539 61.300 0.169 0.000 1.032 159 I CB 2.304 40.391 38.000 0.145 0.000 1.229 159 I HN 0.636 nan 8.210 nan 0.000 0.435 160 D N 2.908 123.324 120.400 0.027 0.000 2.440 160 D HA 0.239 4.879 4.640 -0.000 0.000 0.269 160 D C 1.312 177.563 176.300 -0.082 0.000 1.249 160 D CA -0.239 53.577 54.000 -0.306 0.000 1.055 160 D CB 0.357 40.935 40.800 -0.370 0.000 1.104 160 D HN 0.764 nan 8.370 nan 0.000 0.561 161 G N -2.358 106.318 108.800 -0.207 0.000 2.708 161 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.210 161 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.210 161 G C 0.740 175.778 174.900 0.230 0.000 1.141 161 G CA 0.357 45.521 45.100 0.106 0.000 0.788 161 G HN 0.654 nan 8.290 nan 0.000 0.531 162 H N -1.258 117.831 119.070 0.031 0.000 2.652 162 H HA 0.298 4.854 4.556 -0.000 0.000 0.274 162 H C 1.909 177.249 175.328 0.020 0.000 1.021 162 H CA -0.192 55.865 56.048 0.015 0.000 1.187 162 H CB 0.859 30.614 29.762 -0.013 0.000 1.505 162 H HN 0.361 nan 8.280 nan 0.000 0.530 163 G N 1.497 110.391 108.800 0.157 0.000 2.157 163 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 163 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 163 G C 0.008 174.933 174.900 0.042 0.000 0.979 163 G CA -0.166 44.996 45.100 0.102 0.000 0.650 163 G HN 0.176 nan 8.290 nan 0.000 0.529 164 I N 1.617 122.216 120.570 0.048 0.000 2.395 164 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 164 I C 1.297 177.418 176.117 0.007 0.000 1.023 164 I CA -1.272 60.031 61.300 0.005 0.000 1.350 164 I CB 0.928 38.937 38.000 0.015 0.000 1.409 164 I HN 0.046 nan 8.210 nan 0.000 0.507 165 I N 6.585 127.134 120.570 -0.036 0.000 2.587 165 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 165 I C 1.335 177.465 176.117 0.021 0.000 1.134 165 I CA 0.066 61.359 61.300 -0.013 0.000 1.410 165 I CB 0.563 38.508 38.000 -0.092 0.000 1.392 165 I HN 0.564 nan 8.210 nan 0.000 0.545 166 Q N 5.883 125.730 119.800 0.078 0.000 2.304 166 Q HA 0.352 4.692 4.340 -0.000 0.000 0.204 166 Q C 0.015 176.060 176.000 0.075 0.000 0.936 166 Q CA 0.859 56.715 55.803 0.089 0.000 0.878 166 Q CB 0.615 29.449 28.738 0.160 0.000 0.983 166 Q HN 0.567 nan 8.270 nan 0.000 0.516 167 L N -0.040 121.241 121.223 0.097 0.000 2.401 167 L HA 0.491 4.831 4.340 -0.000 0.000 0.266 167 L C -1.338 175.658 176.870 0.211 0.000 0.991 167 L CA -0.773 54.134 54.840 0.112 0.000 0.818 167 L CB 2.248 44.340 42.059 0.055 0.000 1.321 167 L HN -0.102 nan 8.230 nan 0.000 0.413 168 F N 2.057 122.015 119.950 0.013 0.000 2.659 168 F HA 0.382 4.908 4.527 -0.000 0.000 0.342 168 F C 0.395 176.229 175.800 0.056 0.000 1.168 168 F CA -0.644 57.375 58.000 0.031 0.000 1.003 168 F CB 1.664 40.684 39.000 0.032 0.000 1.267 168 F HN 0.486 nan 8.300 nan 0.000 0.463 169 S N 2.509 118.139 115.700 -0.117 0.000 2.600 169 S HA 0.141 4.611 4.470 -0.000 0.000 0.265 169 S C 1.155 175.719 174.600 -0.060 0.000 1.325 169 S CA 0.071 58.237 58.200 -0.056 0.000 1.002 169 S CB 1.227 64.398 63.200 -0.049 0.000 0.921 169 S HN 0.669 nan 8.310 nan 0.000 0.554 170 T N 2.044 116.604 114.554 0.010 0.000 2.684 170 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 170 T C 2.169 176.873 174.700 0.007 0.000 1.036 170 T CA 1.796 63.916 62.100 0.033 0.000 1.148 170 T CB -1.019 67.870 68.868 0.035 0.000 0.863 170 T HN 0.852 nan 8.240 nan 0.000 0.436 171 A N 1.387 124.197 122.820 -0.017 0.000 1.933 171 A HA 0.130 4.449 4.320 -0.000 0.000 0.218 171 A C 2.656 180.210 177.584 -0.050 0.000 1.175 171 A CA 1.858 53.881 52.037 -0.023 0.000 0.628 171 A CB -1.084 17.910 19.000 -0.010 0.000 0.814 171 A HN 0.523 nan 8.150 nan 0.000 0.444 172 A N -0.014 122.721 122.820 -0.142 0.000 1.902 172 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 172 A C 1.900 179.474 177.584 -0.017 0.000 1.181 172 A CA 1.664 53.554 52.037 -0.246 0.000 0.623 172 A CB -0.554 17.832 19.000 -1.023 0.000 0.818 172 A HN 0.660 nan 8.150 nan 0.000 0.443 173 E N -0.381 119.857 120.200 0.063 0.000 2.085 173 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 173 E C 2.327 179.052 176.600 0.208 0.000 0.994 173 E CA 1.260 57.869 56.400 0.348 0.000 0.801 173 E CB -0.232 29.634 29.700 0.277 0.000 0.743 173 E HN 0.567 nan 8.360 nan 0.000 0.453 174 R N 0.287 120.837 120.500 0.082 0.000 2.075 174 R HA -0.105 4.234 4.340 -0.000 0.000 0.232 174 R C 2.474 178.743 176.300 -0.050 0.000 1.126 174 R CA 0.779 56.886 56.100 0.012 0.000 0.963 174 R CB -0.401 29.888 30.300 -0.019 0.000 0.858 174 R HN 0.117 nan 8.270 nan 0.000 0.435 175 L N -0.052 121.114 121.223 -0.095 0.000 2.027 175 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 175 L C 1.645 178.303 176.870 -0.354 0.000 1.074 175 L CA 1.748 56.396 54.840 -0.320 0.000 0.745 175 L CB -0.189 41.610 42.059 -0.434 0.000 0.898 175 L HN -0.006 nan 8.230 nan 0.000 0.433 176 F N -1.045 118.991 119.950 0.144 0.000 2.698 176 F HA 0.323 4.850 4.527 -0.000 0.000 0.295 176 F C 1.969 177.875 175.800 0.175 0.000 1.124 176 F CA 0.617 58.790 58.000 0.289 0.000 1.426 176 F CB 0.080 39.420 39.000 0.567 0.000 1.120 176 F HN 0.199 nan 8.300 nan 0.000 0.583 177 G N -0.592 108.353 108.800 0.241 0.000 2.241 177 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.244 177 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.244 177 G C -0.015 174.855 174.900 -0.049 0.000 0.998 177 G CA -0.288 44.813 45.100 0.002 0.000 0.621 177 G HN 0.245 nan 8.290 nan 0.000 0.519 178 W N 2.087 123.529 121.300 0.238 0.000 2.313 178 W HA 0.640 5.300 4.660 -0.000 0.000 0.328 178 W C 1.010 177.622 176.519 0.154 0.000 1.197 178 W CA -0.009 57.399 57.345 0.105 0.000 1.235 178 W CB 1.153 30.572 29.460 -0.069 0.000 1.158 178 W HN 0.461 nan 8.180 nan 0.000 0.578 179 S N 0.399 116.283 115.700 0.307 0.000 2.672 179 S HA 0.158 4.628 4.470 -0.000 0.000 0.276 179 S C 1.056 175.756 174.600 0.166 0.000 1.207 179 S CA -0.419 57.924 58.200 0.239 0.000 1.002 179 S CB 1.635 64.927 63.200 0.153 0.000 0.998 179 S HN 0.710 nan 8.310 nan 0.000 0.542 180 E N 0.112 120.444 120.200 0.220 0.000 2.065 180 E HA -0.218 4.131 4.350 -0.000 0.000 0.201 180 E C 1.538 178.157 176.600 0.032 0.000 1.016 180 E CA 1.612 58.117 56.400 0.176 0.000 0.818 180 E CB -0.326 29.486 29.700 0.188 0.000 0.749 180 E HN 0.647 nan 8.360 nan 0.000 0.453 181 L N 1.249 122.498 121.223 0.043 0.000 2.083 181 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 181 L C 2.226 179.082 176.870 -0.023 0.000 1.083 181 L CA 1.783 56.630 54.840 0.012 0.000 0.752 181 L CB -0.616 41.461 42.059 0.029 0.000 0.899 181 L HN 0.202 nan 8.230 nan 0.000 0.433 182 E N -0.754 119.445 120.200 -0.002 0.000 2.072 182 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 182 E C 2.275 178.761 176.600 -0.190 0.000 0.985 182 E CA 1.124 57.519 56.400 -0.008 0.000 0.801 182 E CB -0.258 29.553 29.700 0.185 0.000 0.750 182 E HN 0.501 nan 8.360 nan 0.000 0.452 183 A N 1.205 123.824 122.820 -0.334 0.000 1.897 183 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 183 A C 1.140 178.475 177.584 -0.415 0.000 1.181 183 A CA 0.347 52.005 52.037 -0.631 0.000 0.620 183 A CB -0.345 17.851 19.000 -1.340 0.000 0.821 183 A HN 0.073 nan 8.150 nan 0.000 0.443 184 I N 0.067 120.484 120.570 -0.255 0.000 2.752 184 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 184 I C 1.565 177.608 176.117 -0.123 0.000 1.197 184 I CA 1.628 62.850 61.300 -0.130 0.000 1.432 184 I CB 0.151 38.122 38.000 -0.049 0.000 1.359 184 I HN 0.572 nan 8.210 nan 0.000 0.571 185 G N 3.734 112.476 108.800 -0.096 0.000 2.175 185 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 185 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 185 G C 0.260 175.090 174.900 -0.117 0.000 0.982 185 G CA -0.374 44.676 45.100 -0.083 0.000 0.641 185 G HN 0.503 nan 8.290 nan 0.000 0.527 186 Q N -0.198 119.495 119.800 -0.178 0.000 2.297 186 Q HA 0.487 4.827 4.340 -0.000 0.000 0.269 186 Q C -0.018 175.869 176.000 -0.189 0.000 1.051 186 Q CA -0.940 54.731 55.803 -0.220 0.000 0.869 186 Q CB 1.140 29.660 28.738 -0.363 0.000 1.346 186 Q HN 0.361 nan 8.270 nan 0.000 0.457 187 N N -0.883 117.711 118.700 -0.177 0.000 2.530 187 N HA 0.021 4.760 4.740 -0.000 0.000 0.273 187 N C 0.920 176.313 175.510 -0.196 0.000 1.173 187 N CA -0.044 52.924 53.050 -0.138 0.000 0.967 187 N CB 0.956 39.378 38.487 -0.108 0.000 1.109 187 N HN 0.348 nan 8.380 nan 0.000 0.453 188 V N 3.271 123.081 119.914 -0.172 0.000 2.594 188 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 188 V C 1.917 177.829 176.094 -0.304 0.000 1.069 188 V CA 2.002 64.159 62.300 -0.239 0.000 1.082 188 V CB -1.024 30.669 31.823 -0.217 0.000 0.680 188 V HN 0.923 nan 8.190 nan 0.000 0.469 189 N N 1.758 120.297 118.700 -0.267 0.000 2.588 189 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 189 N C 1.548 176.955 175.510 -0.172 0.000 1.094 189 N CA 2.042 54.957 53.050 -0.225 0.000 0.921 189 N CB -0.884 37.529 38.487 -0.124 0.000 0.959 189 N HN 0.782 nan 8.380 nan 0.000 0.448 190 I N -3.096 117.344 120.570 -0.216 0.000 3.291 190 I HA 0.037 4.207 4.170 -0.000 0.000 0.279 190 I C 1.203 177.255 176.117 -0.109 0.000 1.294 190 I CA 0.599 61.778 61.300 -0.201 0.000 1.428 190 I CB -0.157 37.599 38.000 -0.407 0.000 1.070 190 I HN -0.055 nan 8.210 nan 0.000 0.478 191 L N 1.825 122.961 121.223 -0.146 0.000 2.667 191 L HA 0.405 4.745 4.340 -0.000 0.000 0.232 191 L C 0.441 177.338 176.870 0.044 0.000 1.138 191 L CA -0.154 54.656 54.840 -0.050 0.000 0.921 191 L CB -0.164 41.681 42.059 -0.357 0.000 1.180 191 L HN 0.404 nan 8.230 nan 0.000 0.487 192 M N -1.570 118.031 119.600 0.001 0.000 2.631 192 M HA 0.726 5.205 4.480 -0.000 0.000 0.288 192 M C -3.024 173.297 176.300 0.035 0.000 1.260 192 M CA -1.800 53.509 55.300 0.016 0.000 0.842 192 M CB 2.517 35.103 32.600 -0.022 0.000 1.743 192 M HN -0.349 nan 8.290 nan 0.000 0.461 193 P HA 0.389 nan 4.420 nan 0.000 0.286 193 P C -1.221 176.102 177.300 0.037 0.000 1.292 193 P CA -0.304 62.822 63.100 0.044 0.000 0.842 193 P CB 1.065 32.793 31.700 0.047 0.000 1.207 194 E N 0.890 121.109 120.200 0.032 0.000 2.373 194 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 194 E C -1.205 175.415 176.600 0.034 0.000 1.073 194 E CA -1.360 55.056 56.400 0.026 0.000 0.894 194 E CB 0.171 29.882 29.700 0.017 0.000 1.008 194 E HN 0.417 nan 8.360 nan 0.000 0.420 195 P HA -0.066 nan 4.420 nan 0.000 0.222 195 P C 0.383 177.704 177.300 0.034 0.000 1.153 195 P CA 0.586 63.704 63.100 0.031 0.000 0.798 195 P CB 0.452 32.175 31.700 0.039 0.000 0.796 196 D N 0.767 121.222 120.400 0.091 0.000 2.133 196 D HA -0.212 4.427 4.640 -0.000 0.000 0.192 196 D C 2.078 178.413 176.300 0.059 0.000 1.001 196 D CA 1.185 55.281 54.000 0.160 0.000 0.844 196 D CB -0.433 40.508 40.800 0.235 0.000 0.944 196 D HN 0.233 nan 8.370 nan 0.000 0.447 197 R N 0.605 121.125 120.500 0.033 0.000 2.113 197 R HA -0.143 4.197 4.340 -0.000 0.000 0.244 197 R C 2.136 178.412 176.300 -0.041 0.000 1.142 197 R CA 1.875 57.972 56.100 -0.005 0.000 0.953 197 R CB -0.123 30.173 30.300 -0.007 0.000 0.860 197 R HN -0.007 nan 8.270 nan 0.000 0.438 198 S N -0.509 115.156 115.700 -0.059 0.000 2.522 198 S HA 0.054 4.523 4.470 -0.000 0.000 0.227 198 S C 1.341 175.846 174.600 -0.159 0.000 0.986 198 S CA 0.649 58.798 58.200 -0.085 0.000 0.929 198 S CB 0.114 63.276 63.200 -0.062 0.000 0.769 198 S HN 0.392 nan 8.310 nan 0.000 0.529 199 R N -0.682 119.656 120.500 -0.270 0.000 2.373 199 R HA 0.246 4.586 4.340 -0.000 0.000 0.221 199 R C 1.754 177.511 176.300 -0.905 0.000 0.893 199 R CA -0.100 55.663 56.100 -0.561 0.000 1.049 199 R CB -0.172 29.713 30.300 -0.692 0.000 1.119 199 R HN 0.368 nan 8.270 nan 0.000 0.535 200 H N 1.923 120.624 119.070 -0.615 0.000 2.390 200 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 200 H C 0.785 175.997 175.328 -0.194 0.000 1.106 200 H CA 1.831 57.686 56.048 -0.322 0.000 1.297 200 H CB 0.366 30.089 29.762 -0.064 0.000 1.375 200 H HN 0.172 nan 8.280 nan 0.000 0.509 201 D N -0.265 120.075 120.400 -0.100 0.000 2.117 201 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 201 D C 2.401 178.630 176.300 -0.118 0.000 0.987 201 D CA 1.625 55.582 54.000 -0.072 0.000 0.829 201 D CB -0.210 40.550 40.800 -0.066 0.000 0.961 201 D HN 0.501 nan 8.370 nan 0.000 0.460 202 S N -0.348 115.239 115.700 -0.188 0.000 2.402 202 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 202 S C 2.194 176.770 174.600 -0.039 0.000 1.021 202 S CA 0.496 58.621 58.200 -0.124 0.000 0.974 202 S CB -1.003 62.111 63.200 -0.144 0.000 0.800 202 S HN 0.434 nan 8.310 nan 0.000 0.484 203 Y N 1.578 121.775 120.300 -0.171 0.000 2.128 203 Y HA -0.093 4.457 4.550 -0.000 0.000 0.284 203 Y C 2.480 178.233 175.900 -0.245 0.000 1.154 203 Y CA 1.092 59.049 58.100 -0.239 0.000 1.149 203 Y CB -0.374 37.838 38.460 -0.413 0.000 0.976 203 Y HN 0.266 nan 8.280 nan 0.000 0.505 204 I N -0.842 119.667 120.570 -0.102 0.000 2.233 204 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 204 I C 2.378 178.488 176.117 -0.012 0.000 1.093 204 I CA 0.966 62.194 61.300 -0.119 0.000 1.380 204 I CB -0.480 37.452 38.000 -0.113 0.000 1.067 204 I HN 0.078 nan 8.210 nan 0.000 0.413 205 S N 0.701 116.393 115.700 -0.014 0.000 2.365 205 S HA -0.267 4.202 4.470 -0.000 0.000 0.225 205 S C 2.077 176.673 174.600 -0.006 0.000 1.039 205 S CA 1.626 59.823 58.200 -0.005 0.000 1.033 205 S CB -0.489 62.694 63.200 -0.028 0.000 0.887 205 S HN 0.381 nan 8.310 nan 0.000 0.447 206 R N -0.098 120.399 120.500 -0.005 0.000 2.094 206 R HA -0.213 4.126 4.340 -0.000 0.000 0.239 206 R C 2.255 178.536 176.300 -0.031 0.000 1.137 206 R CA 1.909 57.998 56.100 -0.017 0.000 0.943 206 R CB -0.641 29.653 30.300 -0.010 0.000 0.850 206 R HN 0.512 nan 8.270 nan 0.000 0.433 207 Y N 1.434 121.655 120.300 -0.131 0.000 2.224 207 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 207 Y C 2.105 177.978 175.900 -0.045 0.000 1.146 207 Y CA 1.710 59.733 58.100 -0.128 0.000 1.182 207 Y CB -0.085 38.269 38.460 -0.176 0.000 0.983 207 Y HN 0.060 nan 8.280 nan 0.000 0.524 208 R N -0.749 119.674 120.500 -0.130 0.000 2.152 208 R HA -0.110 4.229 4.340 -0.000 0.000 0.232 208 R C 2.126 178.324 176.300 -0.170 0.000 1.117 208 R CA 1.772 57.790 56.100 -0.137 0.000 0.981 208 R CB -0.508 29.809 30.300 0.029 0.000 0.870 208 R HN 0.550 nan 8.270 nan 0.000 0.451 209 T N -2.512 111.957 114.554 -0.142 0.000 3.053 209 T HA -0.060 4.290 4.350 -0.000 0.000 0.236 209 T C 2.189 176.810 174.700 -0.133 0.000 0.996 209 T CA 0.977 63.011 62.100 -0.110 0.000 1.185 209 T CB -0.462 68.366 68.868 -0.066 0.000 0.892 209 T HN 0.233 nan 8.240 nan 0.000 0.432 210 T N 0.587 115.061 114.554 -0.133 0.000 2.788 210 T HA -0.016 4.334 4.350 -0.000 0.000 0.268 210 T C 1.413 176.017 174.700 -0.160 0.000 1.044 210 T CA 1.205 63.237 62.100 -0.114 0.000 1.139 210 T CB -1.081 67.736 68.868 -0.086 0.000 0.867 210 T HN 0.496 nan 8.240 nan 0.000 0.454 211 S N 1.308 116.813 115.700 -0.326 0.000 3.635 211 S HA -0.111 4.359 4.470 -0.000 0.000 0.328 211 S C -0.713 173.807 174.600 -0.134 0.000 1.135 211 S CA 0.680 58.610 58.200 -0.451 0.000 0.942 211 S CB -1.704 61.343 63.200 -0.256 0.000 0.930 211 S HN 0.771 nan 8.310 nan 0.000 0.512 212 D N 2.405 122.800 120.400 -0.008 0.000 2.454 212 D HA 0.296 4.936 4.640 -0.000 0.000 0.225 212 D C -2.124 174.308 176.300 0.219 0.000 1.081 212 D CA -1.320 52.746 54.000 0.109 0.000 0.864 212 D CB 1.218 42.041 40.800 0.039 0.000 1.040 212 D HN 0.167 nan 8.370 nan 0.000 0.517 213 P HA 0.058 nan 4.420 nan 0.000 0.271 213 P C 0.090 177.483 177.300 0.154 0.000 1.233 213 P CA 0.163 63.334 63.100 0.118 0.000 0.764 213 P CB 1.020 32.782 31.700 0.104 0.000 0.825 214 H N 2.210 121.225 119.070 -0.091 0.000 2.639 214 H HA 0.176 4.732 4.556 -0.001 0.000 0.267 214 H C 1.169 176.421 175.328 -0.128 0.000 0.958 214 H CA 0.015 56.000 56.048 -0.106 0.000 1.221 214 H CB 0.777 30.448 29.762 -0.150 0.000 1.446 214 H HN 0.275 nan 8.280 nan 0.000 0.512 215 I N 0.236 120.783 120.570 -0.039 0.000 4.578 215 I HA 0.061 4.231 4.170 -0.000 0.000 0.312 215 I C 0.581 176.657 176.117 -0.069 0.000 1.224 215 I CA 0.170 61.426 61.300 -0.073 0.000 1.318 215 I CB 0.216 38.148 38.000 -0.112 0.000 1.388 215 I HN 0.030 nan 8.210 nan 0.000 0.461 216 I N 2.832 123.327 120.570 -0.125 0.000 2.821 216 I HA 0.051 4.221 4.170 -0.000 0.000 0.294 216 I C 1.539 177.655 176.117 -0.001 0.000 1.210 216 I CA 1.309 62.561 61.300 -0.080 0.000 1.430 216 I CB -0.135 37.762 38.000 -0.172 0.000 1.356 216 I HN 0.551 nan 8.210 nan 0.000 0.563 217 G N 5.320 114.143 108.800 0.039 0.000 2.166 217 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 217 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 217 G C 0.612 175.540 174.900 0.047 0.000 0.986 217 G CA 0.680 45.813 45.100 0.054 0.000 0.683 217 G HN 0.688 nan 8.290 nan 0.000 0.527 218 I N -0.385 120.206 120.570 0.036 0.000 4.033 218 I HA 0.446 4.616 4.170 -0.000 0.000 0.296 218 I C 1.503 177.652 176.117 0.053 0.000 1.210 218 I CA 0.553 61.874 61.300 0.035 0.000 1.341 218 I CB 0.390 38.399 38.000 0.015 0.000 1.369 218 I HN 0.979 nan 8.210 nan 0.000 0.453 219 G N 2.535 111.348 108.800 0.023 0.000 2.716 219 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 219 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 219 G C -0.590 174.276 174.900 -0.057 0.000 1.337 219 G CA -0.402 44.689 45.100 -0.015 0.000 0.829 219 G HN 0.515 nan 8.290 nan 0.000 0.599 220 R N 0.018 120.378 120.500 -0.234 0.000 2.687 220 R HA 0.546 4.886 4.340 -0.000 0.000 0.265 220 R C -1.408 174.795 176.300 -0.162 0.000 1.048 220 R CA -1.099 54.928 56.100 -0.122 0.000 0.884 220 R CB 0.918 31.161 30.300 -0.096 0.000 1.258 220 R HN 0.643 nan 8.270 nan 0.000 0.469 221 I N 3.786 124.341 120.570 -0.024 0.000 2.331 221 I HA 0.357 4.526 4.170 -0.000 0.000 0.292 221 I C 0.103 176.201 176.117 -0.031 0.000 0.998 221 I CA -0.179 61.122 61.300 0.001 0.000 1.267 221 I CB 1.551 39.583 38.000 0.054 0.000 1.386 221 I HN 0.446 nan 8.210 nan 0.000 0.476 222 V N 1.614 121.497 119.914 -0.050 0.000 3.156 222 V HA 0.695 4.815 4.120 -0.000 0.000 0.310 222 V C -0.262 175.774 176.094 -0.097 0.000 1.234 222 V CA -0.690 61.576 62.300 -0.057 0.000 1.065 222 V CB 1.855 33.648 31.823 -0.050 0.000 1.088 222 V HN 0.571 nan 8.190 nan 0.000 0.451 223 T N 1.490 115.985 114.554 -0.097 0.000 2.767 223 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 223 T C 0.237 174.802 174.700 -0.226 0.000 0.963 223 T CA 0.392 62.397 62.100 -0.159 0.000 1.019 223 T CB 0.944 69.770 68.868 -0.070 0.000 0.923 223 T HN 1.300 nan 8.240 nan 0.000 0.468 224 G N 1.853 110.332 108.800 -0.535 0.000 2.461 224 G HA2 0.639 4.599 3.960 -0.000 0.000 0.329 224 G HA3 0.639 4.599 3.960 -0.000 0.000 0.329 224 G C -1.076 173.724 174.900 -0.167 0.000 1.170 224 G CA -0.667 44.161 45.100 -0.454 0.000 0.935 224 G HN 0.617 nan 8.290 nan 0.000 0.492 225 K N 0.517 121.049 120.400 0.220 0.000 2.463 225 K HA 0.377 4.697 4.320 -0.000 0.000 0.255 225 K C 0.136 177.054 176.600 0.530 0.000 0.942 225 K CA -0.658 55.820 56.287 0.318 0.000 0.814 225 K CB 1.397 34.022 32.500 0.209 0.000 1.122 225 K HN 0.534 nan 8.250 nan 0.000 0.425 226 R N 1.955 122.737 120.500 0.471 0.000 2.583 226 R HA 0.229 4.569 4.340 -0.000 0.000 0.268 226 R C 1.248 177.695 176.300 0.245 0.000 1.101 226 R CA -0.549 55.786 56.100 0.390 0.000 1.180 226 R CB 0.564 30.974 30.300 0.183 0.000 1.128 226 R HN 0.618 nan 8.270 nan 0.000 0.568 227 R N 1.101 121.615 120.500 0.024 0.000 2.105 227 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 227 R C 0.738 176.955 176.300 -0.137 0.000 1.135 227 R CA 2.299 58.225 56.100 -0.290 0.000 0.967 227 R CB -0.245 29.445 30.300 -1.017 0.000 0.861 227 R HN 0.722 nan 8.270 nan 0.000 0.442 228 D N -1.475 118.870 120.400 -0.092 0.000 2.338 228 D HA 0.057 4.696 4.640 -0.000 0.000 0.239 228 D C 1.016 177.326 176.300 0.015 0.000 1.095 228 D CA 0.795 54.766 54.000 -0.048 0.000 0.888 228 D CB 0.145 40.915 40.800 -0.050 0.000 0.899 228 D HN 0.417 nan 8.370 nan 0.000 0.525 229 G N -0.051 108.786 108.800 0.063 0.000 2.205 229 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 229 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 229 G C 0.528 175.489 174.900 0.101 0.000 0.980 229 G CA 0.583 45.736 45.100 0.089 0.000 0.632 229 G HN 0.824 nan 8.290 nan 0.000 0.533 230 T N 0.545 115.160 114.554 0.102 0.000 2.851 230 T HA 0.555 4.904 4.350 -0.000 0.000 0.298 230 T C 0.497 175.318 174.700 0.202 0.000 0.977 230 T CA 0.577 62.747 62.100 0.117 0.000 1.126 230 T CB 1.599 70.517 68.868 0.082 0.000 0.916 230 T HN 1.165 nan 8.240 nan 0.000 0.529 231 T N 1.084 115.748 114.554 0.183 0.000 2.902 231 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 231 T C -0.454 174.409 174.700 0.272 0.000 1.009 231 T CA -1.035 61.186 62.100 0.202 0.000 1.051 231 T CB 0.698 69.621 68.868 0.093 0.000 0.999 231 T HN 0.838 nan 8.240 nan 0.000 0.474 232 F N -0.435 119.543 119.950 0.047 0.000 2.631 232 F HA 0.809 5.336 4.527 -0.000 0.000 0.308 232 F C -3.180 172.644 175.800 0.040 0.000 1.097 232 F CA -2.824 55.193 58.000 0.029 0.000 0.952 232 F CB 1.250 40.249 39.000 -0.002 0.000 1.307 232 F HN 0.413 nan 8.300 nan 0.000 0.450 233 P HA 0.462 nan 4.420 nan 0.000 0.282 233 P C -1.356 175.974 177.300 0.051 0.000 1.249 233 P CA -0.314 62.784 63.100 -0.003 0.000 0.806 233 P CB 1.902 33.645 31.700 0.070 0.000 0.984 234 M N 0.081 119.670 119.600 -0.019 0.000 2.471 234 M HA 0.405 4.884 4.480 -0.000 0.000 0.284 234 M C -1.006 175.338 176.300 0.072 0.000 1.203 234 M CA -0.902 54.445 55.300 0.077 0.000 0.915 234 M CB 2.555 35.183 32.600 0.048 0.000 1.734 234 M HN 0.297 nan 8.290 nan 0.000 0.485 235 H N 2.249 121.346 119.070 0.045 0.000 2.502 235 H HA 0.714 5.269 4.556 -0.000 0.000 0.327 235 H C -2.170 173.198 175.328 0.067 0.000 1.099 235 H CA -0.485 55.583 56.048 0.032 0.000 1.323 235 H CB 1.768 31.537 29.762 0.012 0.000 1.450 235 H HN 0.719 nan 8.280 nan 0.000 0.502 236 L N 3.548 124.431 121.223 -0.567 0.000 2.385 236 L HA 0.347 4.687 4.340 -0.000 0.000 0.273 236 L C -1.144 175.544 176.870 -0.304 0.000 0.990 236 L CA -0.287 54.401 54.840 -0.254 0.000 0.821 236 L CB 2.119 44.105 42.059 -0.121 0.000 1.279 236 L HN 0.516 nan 8.230 nan 0.000 0.412 237 S N 5.280 120.979 115.700 -0.002 0.000 2.502 237 S HA 0.763 5.233 4.470 -0.000 0.000 0.304 237 S C -0.831 173.867 174.600 0.163 0.000 1.097 237 S CA -0.381 57.887 58.200 0.113 0.000 1.045 237 S CB 1.411 64.773 63.200 0.270 0.000 1.019 237 S HN 0.381 nan 8.310 nan 0.000 0.481 238 I N 2.274 122.906 120.570 0.102 0.000 2.433 238 I HA 0.623 4.792 4.170 -0.000 0.000 0.292 238 I C 0.646 176.850 176.117 0.144 0.000 1.001 238 I CA -0.141 61.213 61.300 0.089 0.000 1.119 238 I CB 1.560 39.564 38.000 0.007 0.000 1.289 238 I HN 0.737 nan 8.210 nan 0.000 0.438 239 G N 3.568 112.476 108.800 0.180 0.000 2.420 239 G HA2 0.639 4.599 3.960 -0.000 0.000 0.331 239 G HA3 0.639 4.599 3.960 -0.000 0.000 0.331 239 G C -1.241 173.772 174.900 0.190 0.000 1.168 239 G CA -0.457 44.762 45.100 0.200 0.000 0.936 239 G HN 0.570 nan 8.290 nan 0.000 0.479 240 E N 0.876 121.170 120.200 0.158 0.000 2.166 240 E HA 0.658 5.008 4.350 -0.000 0.000 0.275 240 E C -0.325 176.282 176.600 0.010 0.000 0.941 240 E CA -0.526 55.925 56.400 0.084 0.000 0.784 240 E CB 1.084 30.890 29.700 0.176 0.000 1.115 240 E HN 0.433 nan 8.360 nan 0.000 0.399 241 M N 2.202 121.753 119.600 -0.081 0.000 2.755 241 M HA 0.322 4.802 4.480 -0.000 0.000 0.273 241 M C -1.418 174.864 176.300 -0.030 0.000 1.278 241 M CA -0.921 54.363 55.300 -0.026 0.000 0.819 241 M CB 2.510 35.111 32.600 0.002 0.000 1.694 241 M HN 0.496 nan 8.290 nan 0.000 0.460 242 Q N 0.238 120.047 119.800 0.015 0.000 2.345 242 Q HA 0.839 5.179 4.340 -0.000 0.000 0.275 242 Q C -1.606 174.428 176.000 0.057 0.000 1.063 242 Q CA -0.776 55.063 55.803 0.061 0.000 0.819 242 Q CB 2.596 31.345 28.738 0.018 0.000 1.356 242 Q HN 0.611 nan 8.270 nan 0.000 0.418 243 S N 0.617 116.391 115.700 0.123 0.000 2.533 243 S HA 0.639 5.108 4.470 -0.000 0.000 0.271 243 S C 0.144 174.805 174.600 0.103 0.000 1.143 243 S CA 0.299 58.511 58.200 0.021 0.000 0.891 243 S CB 1.406 64.491 63.200 -0.192 0.000 1.105 243 S HN 1.589 nan 8.310 nan 0.000 0.468 244 G N 2.230 111.056 108.800 0.043 0.000 2.283 244 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.280 244 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.280 244 G C 1.407 176.337 174.900 0.051 0.000 1.029 244 G CA 1.051 46.181 45.100 0.049 0.000 0.840 244 G HN 2.247 nan 8.290 nan 0.000 0.505 245 G N -1.568 107.255 108.800 0.039 0.000 2.196 245 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.268 245 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.268 245 G C 0.249 175.156 174.900 0.011 0.000 0.975 245 G CA 1.344 46.456 45.100 0.020 0.000 0.648 245 G HN 1.046 nan 8.290 nan 0.000 0.538 246 E N 1.374 121.596 120.200 0.038 0.000 2.214 246 E HA 0.482 4.831 4.350 -0.000 0.000 0.274 246 E C -2.397 174.153 176.600 -0.083 0.000 0.977 246 E CA -2.074 54.297 56.400 -0.049 0.000 0.827 246 E CB 2.018 31.659 29.700 -0.099 0.000 1.130 246 E HN 0.208 nan 8.360 nan 0.000 0.394 247 P HA 0.147 nan 4.420 nan 0.000 0.282 247 P C -1.413 175.507 177.300 -0.633 0.000 1.249 247 P CA -0.107 62.794 63.100 -0.332 0.000 0.806 247 P CB 0.613 32.138 31.700 -0.292 0.000 0.984 248 Y N 0.759 120.756 120.300 -0.505 0.000 2.492 248 Y HA 0.491 5.041 4.550 -0.000 0.000 0.346 248 Y C -0.227 175.297 175.900 -0.626 0.000 0.997 248 Y CA -0.483 57.374 58.100 -0.406 0.000 1.025 248 Y CB 1.940 40.285 38.460 -0.190 0.000 1.263 248 Y HN 0.198 nan 8.280 nan 0.000 0.454 249 F N 0.798 120.821 119.950 0.122 0.000 2.495 249 F HA 0.628 5.155 4.527 -0.000 0.000 0.327 249 F C -0.024 175.783 175.800 0.012 0.000 1.103 249 F CA -0.763 57.270 58.000 0.054 0.000 0.949 249 F CB 2.198 41.211 39.000 0.022 0.000 1.142 249 F HN 0.232 nan 8.300 nan 0.000 0.457 250 T N 1.773 116.388 114.554 0.102 0.000 2.807 250 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 250 T C -0.074 174.475 174.700 -0.251 0.000 0.993 250 T CA -0.844 61.181 62.100 -0.125 0.000 0.970 250 T CB 1.553 70.280 68.868 -0.235 0.000 0.950 250 T HN 0.831 nan 8.240 nan 0.000 0.441 251 G N 1.914 110.516 108.800 -0.330 0.000 2.478 251 G HA2 0.655 4.614 3.960 -0.000 0.000 0.317 251 G HA3 0.655 4.614 3.960 -0.000 0.000 0.317 251 G C -1.120 173.542 174.900 -0.397 0.000 1.259 251 G CA -0.582 44.363 45.100 -0.258 0.000 0.933 251 G HN 0.598 nan 8.290 nan 0.000 0.478 252 F N 1.949 121.943 119.950 0.073 0.000 2.411 252 F HA 0.470 4.997 4.527 -0.000 0.000 0.352 252 F C 0.315 176.173 175.800 0.096 0.000 1.123 252 F CA -0.819 57.229 58.000 0.080 0.000 1.044 252 F CB 2.271 41.318 39.000 0.078 0.000 1.135 252 F HN 0.140 nan 8.300 nan 0.000 0.461 253 V N 3.702 123.770 119.914 0.258 0.000 2.483 253 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 253 V C -0.487 175.733 176.094 0.210 0.000 1.035 253 V CA -0.838 61.598 62.300 0.226 0.000 0.896 253 V CB 1.898 33.878 31.823 0.262 0.000 0.986 253 V HN 0.627 nan 8.190 nan 0.000 0.447 254 R N 2.716 123.341 120.500 0.209 0.000 2.451 254 R HA 0.414 4.754 4.340 -0.000 0.000 0.307 254 R C -0.911 175.499 176.300 0.183 0.000 0.965 254 R CA -0.457 55.749 56.100 0.176 0.000 0.865 254 R CB 1.054 31.458 30.300 0.173 0.000 1.174 254 R HN 0.746 nan 8.270 nan 0.000 0.455 255 D N 4.147 124.644 120.400 0.161 0.000 2.348 255 D HA 0.082 4.722 4.640 -0.000 0.000 0.253 255 D C 0.039 176.466 176.300 0.213 0.000 1.161 255 D CA 0.043 54.160 54.000 0.195 0.000 0.876 255 D CB 0.848 41.678 40.800 0.049 0.000 1.160 255 D HN 0.686 nan 8.370 nan 0.000 0.459 256 L N 3.379 124.752 121.223 0.250 0.000 2.910 256 L HA 0.102 4.442 4.340 -0.000 0.000 0.252 256 L C 1.806 178.837 176.870 0.268 0.000 1.195 256 L CA -0.187 54.822 54.840 0.281 0.000 1.003 256 L CB 0.104 42.246 42.059 0.137 0.000 1.328 256 L HN 0.396 nan 8.230 nan 0.000 0.540 257 T N -0.220 114.459 114.554 0.207 0.000 2.665 257 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 257 T C 1.707 176.454 174.700 0.079 0.000 1.035 257 T CA 1.890 64.071 62.100 0.135 0.000 1.151 257 T CB 0.073 68.974 68.868 0.055 0.000 0.862 257 T HN 0.396 nan 8.240 nan 0.000 0.438 258 E N -0.019 120.199 120.200 0.029 0.000 2.047 258 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 258 E C 2.197 178.749 176.600 -0.080 0.000 0.987 258 E CA 0.950 57.309 56.400 -0.067 0.000 0.799 258 E CB -0.028 29.576 29.700 -0.161 0.000 0.752 258 E HN 0.622 nan 8.360 nan 0.000 0.449 259 H N 0.088 119.171 119.070 0.022 0.000 2.319 259 H HA -0.177 4.379 4.556 -0.000 0.000 0.297 259 H C 2.200 177.542 175.328 0.024 0.000 1.097 259 H CA 1.805 57.865 56.048 0.021 0.000 1.285 259 H CB -0.204 29.573 29.762 0.025 0.000 1.368 259 H HN 0.354 nan 8.280 nan 0.000 0.495 260 Q N 0.841 120.738 119.800 0.162 0.000 2.119 260 Q HA -0.150 4.189 4.340 -0.000 0.000 0.201 260 Q C 2.171 178.208 176.000 0.061 0.000 0.972 260 Q CA 1.097 56.960 55.803 0.101 0.000 0.847 260 Q CB 0.180 28.977 28.738 0.098 0.000 0.903 260 Q HN 0.543 nan 8.270 nan 0.000 0.433 261 Q N -0.725 119.102 119.800 0.045 0.000 2.079 261 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 261 Q C 2.030 178.036 176.000 0.011 0.000 0.974 261 Q CA 1.844 57.660 55.803 0.022 0.000 0.840 261 Q CB 0.079 28.822 28.738 0.007 0.000 0.898 261 Q HN 0.383 nan 8.270 nan 0.000 0.430 262 T N 0.930 115.485 114.554 0.002 0.000 2.746 262 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 262 T C 1.751 176.458 174.700 0.012 0.000 1.039 262 T CA 1.471 63.569 62.100 -0.004 0.000 1.142 262 T CB -0.161 68.693 68.868 -0.023 0.000 0.866 262 T HN 0.348 nan 8.240 nan 0.000 0.444 263 Q N 0.738 120.555 119.800 0.028 0.000 2.046 263 Q HA -0.072 4.267 4.340 -0.000 0.000 0.200 263 Q C 2.481 178.496 176.000 0.024 0.000 0.975 263 Q CA 1.476 57.298 55.803 0.031 0.000 0.836 263 Q CB -0.307 28.459 28.738 0.046 0.000 0.896 263 Q HN 0.519 nan 8.270 nan 0.000 0.428 264 A N 0.825 123.660 122.820 0.025 0.000 1.902 264 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 264 A C 2.100 179.693 177.584 0.014 0.000 1.181 264 A CA 1.577 53.627 52.037 0.021 0.000 0.623 264 A CB -0.549 18.465 19.000 0.023 0.000 0.818 264 A HN 0.337 nan 8.150 nan 0.000 0.443 265 R N 0.085 120.592 120.500 0.011 0.000 2.075 265 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 265 R C 1.839 178.142 176.300 0.006 0.000 1.126 265 R CA 1.538 57.642 56.100 0.006 0.000 0.963 265 R CB -0.842 29.459 30.300 0.002 0.000 0.858 265 R HN 0.505 nan 8.270 nan 0.000 0.435 266 L N 0.096 121.323 121.223 0.007 0.000 2.141 266 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 266 L C 2.620 179.495 176.870 0.008 0.000 1.094 266 L CA 1.519 56.363 54.840 0.007 0.000 0.763 266 L CB -0.397 41.667 42.059 0.008 0.000 0.908 266 L HN 0.399 nan 8.230 nan 0.000 0.437 267 Q N 0.150 119.956 119.800 0.010 0.000 2.172 267 Q HA -0.243 4.096 4.340 -0.000 0.000 0.200 267 Q C 2.042 178.047 176.000 0.008 0.000 0.964 267 Q CA 1.352 57.161 55.803 0.010 0.000 0.855 267 Q CB 0.141 28.886 28.738 0.012 0.000 0.918 267 Q HN 0.455 nan 8.270 nan 0.000 0.444 268 E N -0.590 119.615 120.200 0.008 0.000 2.358 268 E HA -0.022 4.327 4.350 -0.000 0.000 0.195 268 E C 0.088 176.691 176.600 0.005 0.000 1.010 268 E CA 0.028 56.432 56.400 0.007 0.000 0.856 268 E CB 0.310 30.014 29.700 0.007 0.000 0.795 268 E HN 0.282 nan 8.360 nan 0.000 0.504 269 L N 0.000 121.226 121.223 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 0.002 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502