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 3jqo_1_H DATA FIRST_RESID 161 DATA SEQUENCE AADKKRITQK LKQTAFAGAK NYQYVXSEQP EXRSIQPVHV WDNYRFTRFE DATA SEQUENCE FPANAELPQV YXISASGKET LPNSHVVGEN RNIIEVETVA KEWRIRLGDK DATA SEQUENCE VVGVRNNNFA PGRGAVATGT ASPDVRRVQI 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 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.586 177.584 0.003 0.000 1.274 161 A CA 0.000 52.039 52.037 0.003 0.000 0.836 161 A CB 0.000 19.002 19.000 0.003 0.000 0.831 162 A N -0.009 122.813 122.820 0.003 0.000 1.968 162 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 162 A C 1.294 178.880 177.584 0.003 0.000 1.169 162 A CA 2.319 54.358 52.037 0.003 0.000 0.638 162 A CB -0.684 18.318 19.000 0.003 0.000 0.812 162 A HN 1.034 nan 8.150 nan 0.000 0.446 163 D N -0.373 120.029 120.400 0.003 0.000 2.234 163 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 163 D C 1.627 177.930 176.300 0.004 0.000 0.962 163 D CA 1.211 55.214 54.000 0.004 0.000 0.855 163 D CB -0.250 40.552 40.800 0.004 0.000 0.951 163 D HN 0.289 nan 8.370 nan 0.000 0.500 164 K N 0.586 120.988 120.400 0.004 0.000 2.062 164 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 164 K C 1.972 178.575 176.600 0.004 0.000 1.051 164 K CA 0.920 57.210 56.287 0.004 0.000 0.941 164 K CB -0.046 32.456 32.500 0.003 0.000 0.719 164 K HN -0.004 nan 8.250 nan 0.000 0.440 165 K N 0.037 120.439 120.400 0.004 0.000 2.152 165 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 165 K C 2.130 178.733 176.600 0.004 0.000 1.048 165 K CA 1.385 57.674 56.287 0.004 0.000 0.933 165 K CB -0.000 32.502 32.500 0.003 0.000 0.721 165 K HN 0.009 nan 8.250 nan 0.000 0.447 166 R N 0.625 121.127 120.500 0.005 0.000 2.093 166 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 166 R C 2.292 178.596 176.300 0.007 0.000 1.101 166 R CA 1.075 57.178 56.100 0.005 0.000 0.979 166 R CB -0.170 30.133 30.300 0.005 0.000 0.877 166 R HN 0.301 nan 8.270 nan 0.000 0.441 167 I N 0.340 120.914 120.570 0.006 0.000 2.163 167 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 167 I C 1.267 177.388 176.117 0.008 0.000 1.081 167 I CA 1.829 63.133 61.300 0.007 0.000 1.353 167 I CB -0.407 37.597 38.000 0.006 0.000 1.054 167 I HN 0.193 nan 8.210 nan 0.000 0.407 168 T N 1.324 115.881 114.554 0.006 0.000 2.720 168 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 168 T C 1.913 176.617 174.700 0.007 0.000 1.037 168 T CA 1.463 63.567 62.100 0.006 0.000 1.144 168 T CB -0.248 68.623 68.868 0.005 0.000 0.864 168 T HN 0.434 nan 8.240 nan 0.000 0.444 169 Q N 0.800 120.604 119.800 0.007 0.000 2.096 169 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 169 Q C 2.388 178.394 176.000 0.010 0.000 0.982 169 Q CA 1.464 57.271 55.803 0.007 0.000 0.850 169 Q CB -0.185 28.556 28.738 0.005 0.000 0.901 169 Q HN 0.530 nan 8.270 nan 0.000 0.422 170 K N 0.379 120.786 120.400 0.012 0.000 2.025 170 K HA -0.071 4.248 4.320 -0.000 0.000 0.207 170 K C 2.262 178.873 176.600 0.019 0.000 1.049 170 K CA 0.607 56.903 56.287 0.016 0.000 0.933 170 K CB -0.232 32.277 32.500 0.015 0.000 0.714 170 K HN 0.129 nan 8.250 nan 0.000 0.438 171 L N 1.546 122.779 121.223 0.016 0.000 2.013 171 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 171 L C 2.590 179.471 176.870 0.019 0.000 1.073 171 L CA 1.628 56.478 54.840 0.016 0.000 0.753 171 L CB -0.196 41.870 42.059 0.011 0.000 0.890 171 L HN 0.162 nan 8.230 nan 0.000 0.432 172 K N -0.472 119.938 120.400 0.017 0.000 2.001 172 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 172 K C 2.077 178.694 176.600 0.030 0.000 1.048 172 K CA 1.558 57.856 56.287 0.018 0.000 0.932 172 K CB -0.140 32.368 32.500 0.013 0.000 0.715 172 K HN 0.207 nan 8.250 nan 0.000 0.437 173 Q N 0.067 119.884 119.800 0.028 0.000 2.468 173 Q HA -0.108 4.232 4.340 -0.000 0.000 0.216 173 Q C -0.424 175.610 176.000 0.058 0.000 0.991 173 Q CA 1.497 57.323 55.803 0.037 0.000 0.900 173 Q CB 0.027 28.782 28.738 0.028 0.000 0.930 173 Q HN 0.240 nan 8.270 nan 0.000 0.473 174 T N -0.154 114.432 114.554 0.053 0.000 3.336 174 T HA 0.661 5.011 4.350 -0.000 0.000 0.384 174 T C -0.860 173.876 174.700 0.059 0.000 1.704 174 T CA -0.037 62.103 62.100 0.067 0.000 1.334 174 T CB 1.023 69.928 68.868 0.061 0.000 1.131 174 T HN 0.118 nan 8.240 nan 0.000 0.684 175 A N 1.929 124.793 122.820 0.074 0.000 2.547 175 A HA 0.621 4.941 4.320 -0.000 0.000 0.279 175 A C -0.736 176.927 177.584 0.132 0.000 1.088 175 A CA -0.662 51.416 52.037 0.068 0.000 0.796 175 A CB 0.585 19.584 19.000 -0.002 0.000 1.308 175 A HN 0.583 nan 8.150 nan 0.000 0.415 176 F N 2.859 122.806 119.950 -0.006 0.000 2.850 176 F HA 0.596 5.123 4.527 -0.000 0.000 0.306 176 F C 0.778 176.571 175.800 -0.011 0.000 1.162 176 F CA -0.607 57.381 58.000 -0.021 0.000 1.327 176 F CB -0.091 38.919 39.000 0.016 0.000 0.953 176 F HN 0.682 nan 8.300 nan 0.000 0.507 177 A N 0.837 123.616 122.820 -0.067 0.000 2.462 177 A HA 0.591 4.911 4.320 -0.000 0.000 0.243 177 A C 0.774 178.254 177.584 -0.173 0.000 1.076 177 A CA 0.792 52.770 52.037 -0.098 0.000 0.773 177 A CB -0.594 18.381 19.000 -0.042 0.000 1.010 177 A HN 1.242 nan 8.150 nan 0.000 0.493 178 G N -0.661 108.057 108.800 -0.137 0.000 2.334 178 G HA2 0.535 4.495 3.960 -0.000 0.000 0.566 178 G HA3 0.535 4.495 3.960 -0.000 0.000 0.566 178 G C -0.113 174.740 174.900 -0.079 0.000 1.413 178 G CA -0.227 44.811 45.100 -0.103 0.000 0.993 178 G HN 2.245 nan 8.290 nan 0.000 0.642 179 A N 0.970 123.778 122.820 -0.020 0.000 2.608 179 A HA 0.418 4.738 4.320 -0.000 0.000 0.239 179 A C 0.681 178.307 177.584 0.069 0.000 1.018 179 A CA 0.866 52.926 52.037 0.038 0.000 0.766 179 A CB 0.064 19.084 19.000 0.032 0.000 0.928 179 A HN 0.694 nan 8.150 nan 0.000 0.512 180 K N 1.358 121.753 120.400 -0.008 0.000 2.156 180 K HA 0.413 4.733 4.320 -0.000 0.000 0.250 180 K C -0.534 175.879 176.600 -0.311 0.000 0.955 180 K CA -0.724 55.431 56.287 -0.219 0.000 0.855 180 K CB 1.561 33.888 32.500 -0.289 0.000 1.101 180 K HN 0.804 nan 8.250 nan 0.000 0.434 181 N N 0.755 119.172 118.700 -0.470 0.000 2.314 181 N HA 0.244 4.984 4.740 -0.000 0.000 0.294 181 N C -1.058 174.290 175.510 -0.270 0.000 1.029 181 N CA -0.279 52.570 53.050 -0.335 0.000 0.845 181 N CB 0.683 38.930 38.487 -0.400 0.000 1.321 181 N HN 0.472 nan 8.380 nan 0.000 0.481 182 Y N 0.479 120.890 120.300 0.186 0.000 2.557 182 Y HA 0.300 4.849 4.550 -0.000 0.000 0.247 182 Y C 0.229 176.273 175.900 0.240 0.000 1.164 182 Y CA -0.408 57.843 58.100 0.252 0.000 1.218 182 Y CB 0.604 39.128 38.460 0.105 0.000 1.210 182 Y HN 0.440 nan 8.280 nan 0.000 0.529 183 Q N 1.317 121.226 119.800 0.183 0.000 3.026 183 Q HA 0.135 4.475 4.340 -0.000 0.000 0.258 183 Q C -1.420 174.520 176.000 -0.101 0.000 1.388 183 Q CA 0.098 55.932 55.803 0.052 0.000 1.000 183 Q CB -0.227 28.504 28.738 -0.011 0.000 1.634 183 Q HN 0.396 nan 8.270 nan 0.000 0.571 184 Y N -0.459 119.896 120.300 0.092 0.000 2.409 184 Y HA 0.440 4.990 4.550 -0.000 0.000 0.343 184 Y C 0.269 176.208 175.900 0.066 0.000 0.973 184 Y CA -1.017 57.126 58.100 0.072 0.000 1.064 184 Y CB 1.510 39.992 38.460 0.037 0.000 1.207 184 Y HN 0.158 nan 8.280 nan 0.000 0.452 188 E N 1.138 121.368 120.200 0.049 0.000 2.235 188 E HA 0.409 4.759 4.350 -0.000 0.000 0.252 188 E C -1.427 175.194 176.600 0.035 0.000 0.886 188 E CA -0.218 56.207 56.400 0.041 0.000 0.767 188 E CB 1.590 31.310 29.700 0.034 0.000 1.205 188 E HN 0.674 nan 8.360 nan 0.000 0.421 189 Q N 3.981 123.802 119.800 0.036 0.000 2.310 189 Q HA 0.327 4.666 4.340 -0.000 0.000 0.270 189 Q C -1.858 174.158 176.000 0.027 0.000 1.025 189 Q CA -1.869 53.952 55.803 0.030 0.000 0.772 189 Q CB 2.340 31.097 28.738 0.031 0.000 1.253 189 Q HN 0.146 nan 8.270 nan 0.000 0.450 190 P HA -0.207 nan 4.420 nan 0.000 0.216 190 P C -0.482 176.829 177.300 0.019 0.000 1.150 190 P CA 1.189 64.300 63.100 0.019 0.000 0.837 190 P CB 0.321 32.030 31.700 0.015 0.000 0.786 194 S N 1.678 117.402 115.700 0.039 0.000 2.507 194 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 194 S C 1.667 176.294 174.600 0.045 0.000 0.988 194 S CA 1.065 59.286 58.200 0.035 0.000 0.944 194 S CB -0.428 62.782 63.200 0.017 0.000 0.762 194 S HN 0.527 nan 8.310 nan 0.000 0.526 195 I N -2.788 117.824 120.570 0.069 0.000 4.147 195 I HA 0.391 4.561 4.170 -0.000 0.000 0.329 195 I C 0.006 176.271 176.117 0.246 0.000 1.424 195 I CA -0.782 60.577 61.300 0.099 0.000 1.127 195 I CB -0.006 38.017 38.000 0.038 0.000 1.128 195 I HN -0.013 nan 8.210 nan 0.000 0.417 196 Q N 3.880 123.795 119.800 0.191 0.000 2.392 196 Q HA 0.296 4.636 4.340 -0.000 0.000 0.262 196 Q C -2.163 173.953 176.000 0.193 0.000 1.003 196 Q CA -1.475 54.433 55.803 0.176 0.000 0.888 196 Q CB 0.575 29.364 28.738 0.085 0.000 1.260 196 Q HN 0.228 nan 8.270 nan 0.000 0.435 197 P HA 0.047 nan 4.420 nan 0.000 0.279 197 P C -0.138 177.013 177.300 -0.249 0.000 1.252 197 P CA -0.221 62.654 63.100 -0.375 0.000 0.811 197 P CB 1.177 32.587 31.700 -0.484 0.000 1.035 198 V N 1.177 120.902 119.914 -0.314 0.000 2.500 198 V HA -0.003 4.117 4.120 -0.000 0.000 0.243 198 V C 0.621 176.367 176.094 -0.580 0.000 1.039 198 V CA 1.482 63.551 62.300 -0.386 0.000 1.053 198 V CB -1.100 30.500 31.823 -0.371 0.000 0.695 198 V HN 0.627 nan 8.190 nan 0.000 0.463 199 H N -2.130 116.837 119.070 -0.172 0.000 2.768 199 H HA 0.724 5.280 4.556 -0.000 0.000 0.371 199 H C -1.215 174.036 175.328 -0.128 0.000 1.151 199 H CA -0.656 55.315 56.048 -0.128 0.000 1.165 199 H CB 2.377 32.017 29.762 -0.203 0.000 1.722 199 H HN -0.049 nan 8.280 nan 0.000 0.543 200 V N 2.451 122.357 119.914 -0.014 0.000 2.623 200 V HA 0.384 4.504 4.120 -0.000 0.000 0.304 200 V C -1.280 174.656 176.094 -0.264 0.000 1.054 200 V CA -0.784 61.224 62.300 -0.487 0.000 0.882 200 V CB 0.982 32.156 31.823 -1.082 0.000 1.002 200 V HN 0.915 nan 8.190 nan 0.000 0.424 201 W N 3.984 124.890 121.300 -0.657 0.000 3.005 201 W HA 0.829 5.489 4.660 -0.000 0.000 0.343 201 W C -1.624 174.835 176.519 -0.101 0.000 1.243 201 W CA -0.698 56.485 57.345 -0.271 0.000 1.186 201 W CB 1.351 30.801 29.460 -0.017 0.000 1.453 201 W HN 0.668 nan 8.180 nan 0.000 0.575 202 D N -0.986 119.455 120.400 0.068 0.000 2.652 202 D HA 0.331 4.971 4.640 -0.000 0.000 0.285 202 D C -0.663 175.483 176.300 -0.258 0.000 1.173 202 D CA -0.740 53.248 54.000 -0.022 0.000 0.981 202 D CB 1.551 42.376 40.800 0.042 0.000 1.440 202 D HN 0.338 nan 8.370 nan 0.000 0.485 203 N N -1.524 116.996 118.700 -0.299 0.000 2.205 203 N HA 0.090 4.830 4.740 -0.000 0.000 0.201 203 N C -0.456 175.012 175.510 -0.070 0.000 1.128 203 N CA -0.302 52.502 53.050 -0.410 0.000 0.867 203 N CB -0.367 37.921 38.487 -0.331 0.000 0.996 203 N HN 0.562 nan 8.380 nan 0.000 0.503 204 Y N -1.357 118.930 120.300 -0.021 0.000 4.899 204 Y HA -0.387 4.163 4.550 -0.000 0.000 0.241 204 Y C 1.593 177.531 175.900 0.063 0.000 0.976 204 Y CA 1.320 59.435 58.100 0.026 0.000 1.952 204 Y CB -1.114 37.325 38.460 -0.035 0.000 1.496 204 Y HN 0.139 nan 8.280 nan 0.000 0.545 205 R N -1.591 118.999 120.500 0.151 0.000 2.306 205 R HA 0.357 4.697 4.340 -0.000 0.000 0.183 205 R C 0.125 176.717 176.300 0.485 0.000 0.937 205 R CA 0.182 56.393 56.100 0.184 0.000 1.118 205 R CB 0.522 30.777 30.300 -0.075 0.000 1.224 205 R HN 0.100 nan 8.270 nan 0.000 0.597 206 F N 0.702 120.755 119.950 0.172 0.000 2.523 206 F HA 0.439 4.966 4.527 -0.000 0.000 0.329 206 F C -0.138 175.745 175.800 0.140 0.000 1.061 206 F CA -1.117 56.985 58.000 0.170 0.000 0.967 206 F CB 2.486 41.605 39.000 0.197 0.000 1.218 206 F HN -0.179 nan 8.300 nan 0.000 0.480 207 T N 1.972 116.608 114.554 0.136 0.000 2.824 207 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 207 T C -0.503 173.926 174.700 -0.452 0.000 0.993 207 T CA -0.762 61.243 62.100 -0.159 0.000 0.967 207 T CB 1.498 70.237 68.868 -0.215 0.000 0.960 207 T HN 0.410 nan 8.240 nan 0.000 0.441 208 R N 1.779 121.794 120.500 -0.810 0.000 2.346 208 R HA 0.508 4.848 4.340 -0.000 0.000 0.311 208 R C -1.164 174.655 176.300 -0.802 0.000 0.983 208 R CA -0.574 54.959 56.100 -0.944 0.000 0.880 208 R CB 0.969 30.248 30.300 -1.703 0.000 1.100 208 R HN 0.458 nan 8.270 nan 0.000 0.453 209 F N 1.507 121.149 119.950 -0.513 0.000 2.375 209 F HA 0.241 4.768 4.527 -0.000 0.000 0.361 209 F C 0.477 176.031 175.800 -0.411 0.000 1.117 209 F CA -0.602 57.129 58.000 -0.449 0.000 1.037 209 F CB 1.508 40.293 39.000 -0.358 0.000 1.192 209 F HN 0.388 nan 8.300 nan 0.000 0.452 210 E N 4.108 124.154 120.200 -0.256 0.000 2.156 210 E HA 0.500 4.850 4.350 -0.000 0.000 0.279 210 E C -1.444 174.871 176.600 -0.475 0.000 0.965 210 E CA -0.414 55.898 56.400 -0.148 0.000 0.789 210 E CB 0.951 30.777 29.700 0.211 0.000 1.098 210 E HN 0.396 nan 8.360 nan 0.000 0.397 211 F N 3.676 123.663 119.950 0.061 0.000 2.541 211 F HA 0.449 4.976 4.527 -0.000 0.000 0.331 211 F C -1.906 173.903 175.800 0.016 0.000 1.057 211 F CA -2.463 55.552 58.000 0.025 0.000 0.975 211 F CB 0.976 39.983 39.000 0.011 0.000 1.246 211 F HN 0.381 nan 8.300 nan 0.000 0.484 212 P HA 0.013 nan 4.420 nan 0.000 0.267 212 P C 0.082 177.442 177.300 0.100 0.000 1.200 212 P CA 0.357 63.515 63.100 0.095 0.000 0.772 212 P CB 0.641 32.384 31.700 0.073 0.000 0.855 213 A N 3.792 126.654 122.820 0.069 0.000 1.915 213 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 213 A C 1.559 179.172 177.584 0.048 0.000 1.198 213 A CA 1.987 54.059 52.037 0.059 0.000 0.647 213 A CB -0.913 18.112 19.000 0.041 0.000 0.825 213 A HN 0.596 nan 8.150 nan 0.000 0.456 214 N N -0.606 118.117 118.700 0.038 0.000 2.214 214 N HA 0.334 5.073 4.740 -0.000 0.000 0.214 214 N C 0.134 175.654 175.510 0.018 0.000 1.132 214 N CA 0.640 53.704 53.050 0.023 0.000 0.856 214 N CB 0.286 38.783 38.487 0.016 0.000 1.020 214 N HN 0.491 nan 8.380 nan 0.000 0.509 215 A N 0.929 123.769 122.820 0.033 0.000 2.386 215 A HA 0.159 4.479 4.320 -0.000 0.000 0.248 215 A C 0.390 177.956 177.584 -0.029 0.000 1.082 215 A CA -0.259 51.788 52.037 0.016 0.000 0.789 215 A CB 0.453 19.487 19.000 0.057 0.000 1.025 215 A HN 0.225 nan 8.150 nan 0.000 0.490 216 E N 0.722 120.888 120.200 -0.057 0.000 2.414 216 E HA 0.080 4.430 4.350 -0.000 0.000 0.263 216 E C -0.661 175.821 176.600 -0.197 0.000 1.000 216 E CA 0.026 56.367 56.400 -0.098 0.000 0.914 216 E CB 0.473 30.122 29.700 -0.085 0.000 0.948 216 E HN 0.483 nan 8.360 nan 0.000 0.444 217 L N 5.764 126.854 121.223 -0.221 0.000 2.369 217 L HA 0.198 4.537 4.340 -0.000 0.000 0.279 217 L C -1.498 175.143 176.870 -0.380 0.000 1.108 217 L CA -1.487 53.131 54.840 -0.370 0.000 0.852 217 L CB 0.259 42.172 42.059 -0.243 0.000 1.169 217 L HN 0.431 nan 8.230 nan 0.000 0.452 218 P HA 0.241 nan 4.420 nan 0.000 0.306 218 P C -1.313 175.800 177.300 -0.312 0.000 1.309 218 P CA -0.589 62.298 63.100 -0.355 0.000 0.759 218 P CB 1.138 32.626 31.700 -0.354 0.000 1.314 219 Q N -0.488 119.206 119.800 -0.175 0.000 2.387 219 Q HA 0.552 4.892 4.340 -0.000 0.000 0.273 219 Q C -1.411 174.450 176.000 -0.232 0.000 1.089 219 Q CA -0.951 54.740 55.803 -0.186 0.000 0.824 219 Q CB 1.610 30.324 28.738 -0.039 0.000 1.367 219 Q HN 0.335 nan 8.270 nan 0.000 0.443 220 V N 2.075 121.697 119.914 -0.487 0.000 2.680 220 V HA 0.756 4.876 4.120 -0.000 0.000 0.309 220 V C -1.671 174.046 176.094 -0.628 0.000 1.052 220 V CA -0.269 61.745 62.300 -0.477 0.000 0.908 220 V CB 1.292 32.663 31.823 -0.753 0.000 1.001 220 V HN 0.835 nan 8.190 nan 0.000 0.431 224 S N 3.771 119.366 115.700 -0.175 0.000 2.608 224 S HA 0.564 5.034 4.470 -0.000 0.000 0.261 224 S C 1.610 176.147 174.600 -0.105 0.000 1.314 224 S CA 0.608 58.724 58.200 -0.139 0.000 0.992 224 S CB 1.517 64.671 63.200 -0.075 0.000 0.935 224 S HN 0.794 nan 8.310 nan 0.000 0.564 225 A N 1.839 124.624 122.820 -0.057 0.000 2.032 225 A HA -0.089 4.231 4.320 -0.000 0.000 0.221 225 A C 2.356 179.934 177.584 -0.011 0.000 1.165 225 A CA 2.309 54.341 52.037 -0.009 0.000 0.645 225 A CB -1.430 17.591 19.000 0.036 0.000 0.807 225 A HN 1.352 nan 8.150 nan 0.000 0.453 226 S N -2.311 113.377 115.700 -0.019 0.000 2.561 226 S HA 0.344 4.814 4.470 -0.000 0.000 0.225 226 S C 1.532 176.120 174.600 -0.021 0.000 0.977 226 S CA 1.134 59.325 58.200 -0.014 0.000 0.926 226 S CB -0.245 62.948 63.200 -0.013 0.000 0.769 226 S HN 1.942 nan 8.310 nan 0.000 0.533 227 G N 0.864 109.643 108.800 -0.035 0.000 2.213 227 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 227 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 227 G C -0.043 174.833 174.900 -0.040 0.000 0.991 227 G CA 0.082 45.161 45.100 -0.036 0.000 0.629 227 G HN 0.581 nan 8.290 nan 0.000 0.517 228 K N 1.069 121.445 120.400 -0.040 0.000 2.143 228 K HA 0.427 4.747 4.320 -0.000 0.000 0.272 228 K C 0.190 176.763 176.600 -0.045 0.000 1.001 228 K CA -0.610 55.655 56.287 -0.037 0.000 0.915 228 K CB 1.763 34.247 32.500 -0.027 0.000 1.047 228 K HN 0.367 nan 8.250 nan 0.000 0.458 229 E N 1.535 121.712 120.200 -0.039 0.000 2.414 229 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 229 E C -0.945 175.656 176.600 0.001 0.000 1.000 229 E CA 0.468 56.852 56.400 -0.026 0.000 0.914 229 E CB 0.647 30.325 29.700 -0.038 0.000 0.948 229 E HN 0.355 nan 8.360 nan 0.000 0.444 230 T N 4.347 118.928 114.554 0.044 0.000 2.912 230 T HA 0.249 4.599 4.350 -0.000 0.000 0.299 230 T C -1.101 173.700 174.700 0.169 0.000 1.052 230 T CA -0.733 61.407 62.100 0.067 0.000 0.996 230 T CB 0.962 69.832 68.868 0.003 0.000 1.070 230 T HN 0.405 nan 8.240 nan 0.000 0.465 231 L N 6.714 128.048 121.223 0.184 0.000 2.325 231 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 231 L C -1.925 174.963 176.870 0.031 0.000 1.089 231 L CA -1.060 53.873 54.840 0.156 0.000 0.836 231 L CB -0.040 42.125 42.059 0.177 0.000 1.184 231 L HN 0.409 nan 8.230 nan 0.000 0.444 232 P HA 0.360 nan 4.420 nan 0.000 0.301 232 P C -1.251 176.021 177.300 -0.046 0.000 1.309 232 P CA -0.731 62.364 63.100 -0.007 0.000 0.782 232 P CB 1.022 32.752 31.700 0.050 0.000 1.282 233 N N -0.458 118.218 118.700 -0.039 0.000 2.443 233 N HA 0.448 5.188 4.740 -0.000 0.000 0.295 233 N C -0.317 175.124 175.510 -0.114 0.000 1.076 233 N CA -0.116 52.898 53.050 -0.062 0.000 0.919 233 N CB 1.421 39.889 38.487 -0.032 0.000 1.176 233 N HN 0.558 nan 8.380 nan 0.000 0.487 234 S N -0.190 115.435 115.700 -0.125 0.000 2.567 234 S HA 0.474 4.944 4.470 -0.000 0.000 0.270 234 S C -1.440 173.070 174.600 -0.151 0.000 1.152 234 S CA -0.985 57.081 58.200 -0.222 0.000 0.835 234 S CB 2.110 65.149 63.200 -0.270 0.000 1.115 234 S HN 0.665 nan 8.310 nan 0.000 0.459 235 H N -0.635 118.341 119.070 -0.157 0.000 2.865 235 H HA 0.782 5.338 4.556 -0.000 0.000 0.372 235 H C -0.488 174.780 175.328 -0.099 0.000 1.173 235 H CA -0.915 55.068 56.048 -0.108 0.000 1.147 235 H CB 1.070 30.781 29.762 -0.086 0.000 1.805 235 H HN 0.926 nan 8.280 nan 0.000 0.553 236 V N 0.568 120.481 119.914 -0.001 0.000 2.509 236 V HA 0.595 4.715 4.120 -0.000 0.000 0.284 236 V C 0.591 176.710 176.094 0.041 0.000 1.047 236 V CA -0.581 61.702 62.300 -0.028 0.000 0.952 236 V CB 0.598 32.411 31.823 -0.016 0.000 0.988 236 V HN 0.728 nan 8.190 nan 0.000 0.469 237 V N 1.401 121.317 119.914 0.004 0.000 3.103 237 V HA 1.117 5.237 4.120 -0.000 0.000 0.318 237 V C 0.388 176.498 176.094 0.027 0.000 1.114 237 V CA -0.168 62.152 62.300 0.034 0.000 1.020 237 V CB 0.902 32.732 31.823 0.012 0.000 1.085 237 V HN 2.649 nan 8.190 nan 0.000 0.446 238 G N 1.048 109.871 108.800 0.039 0.000 2.712 238 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 238 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 238 G C -0.118 174.806 174.900 0.040 0.000 1.181 238 G CA 0.132 45.259 45.100 0.045 0.000 0.762 238 G HN 1.043 nan 8.290 nan 0.000 0.641 239 E N 0.164 120.388 120.200 0.039 0.000 2.204 239 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 239 E C 1.744 178.363 176.600 0.031 0.000 0.990 239 E CA 1.206 57.626 56.400 0.032 0.000 0.821 239 E CB 0.040 29.759 29.700 0.032 0.000 0.750 239 E HN 0.414 nan 8.360 nan 0.000 0.477 240 N N 0.048 118.770 118.700 0.037 0.000 2.236 240 N HA 0.092 4.832 4.740 -0.000 0.000 0.196 240 N C -0.356 175.176 175.510 0.037 0.000 1.114 240 N CA 0.086 53.157 53.050 0.036 0.000 0.859 240 N CB 0.637 39.151 38.487 0.044 0.000 0.982 240 N HN -0.012 nan 8.380 nan 0.000 0.493 241 R N 0.192 120.714 120.500 0.036 0.000 3.531 241 R HA -0.194 4.146 4.340 -0.000 0.000 0.280 241 R C -0.130 176.195 176.300 0.042 0.000 1.130 241 R CA 1.074 57.191 56.100 0.029 0.000 0.757 241 R CB -2.446 27.863 30.300 0.014 0.000 1.218 241 R HN 0.624 nan 8.270 nan 0.000 0.454 242 N N -0.778 117.966 118.700 0.074 0.000 2.177 242 N HA 0.224 4.964 4.740 -0.000 0.000 0.218 242 N C -0.063 175.569 175.510 0.202 0.000 1.182 242 N CA -0.511 52.620 53.050 0.135 0.000 0.882 242 N CB 0.812 39.380 38.487 0.135 0.000 1.052 242 N HN 0.152 nan 8.380 nan 0.000 0.519 243 I N 1.471 122.108 120.570 0.112 0.000 2.389 243 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 243 I C -0.656 175.452 176.117 -0.015 0.000 0.999 243 I CA -0.891 60.446 61.300 0.062 0.000 1.129 243 I CB 2.062 40.058 38.000 -0.007 0.000 1.288 243 I HN 0.042 nan 8.210 nan 0.000 0.444 244 I N 5.838 126.410 120.570 0.004 0.000 2.312 244 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 244 I C 0.153 176.118 176.117 -0.254 0.000 1.008 244 I CA -0.294 60.938 61.300 -0.114 0.000 1.226 244 I CB 1.239 39.202 38.000 -0.061 0.000 1.371 244 I HN 0.606 nan 8.210 nan 0.000 0.468 245 E N 6.705 126.628 120.200 -0.461 0.000 2.055 245 E HA 0.356 4.706 4.350 -0.000 0.000 0.274 245 E C -1.162 175.054 176.600 -0.641 0.000 0.949 245 E CA -0.588 55.451 56.400 -0.602 0.000 0.775 245 E CB 1.088 30.345 29.700 -0.738 0.000 1.097 245 E HN 0.356 nan 8.360 nan 0.000 0.404 246 V N 4.484 124.153 119.914 -0.409 0.000 2.607 246 V HA 0.061 4.181 4.120 -0.000 0.000 0.289 246 V C 0.646 176.475 176.094 -0.440 0.000 1.053 246 V CA -0.225 61.884 62.300 -0.317 0.000 0.996 246 V CB 1.458 33.213 31.823 -0.113 0.000 0.995 246 V HN 0.779 nan 8.190 nan 0.000 0.476 247 E N 1.900 121.815 120.200 -0.474 0.000 2.330 247 E HA 0.236 4.586 4.350 -0.000 0.000 0.210 247 E C 0.158 176.675 176.600 -0.138 0.000 1.256 247 E CA 0.077 55.986 56.400 -0.818 0.000 1.346 247 E CB 0.326 29.729 29.700 -0.495 0.000 1.308 247 E HN 0.731 nan 8.360 nan 0.000 0.441 248 T N -1.180 113.446 114.554 0.120 0.000 2.700 248 T HA 0.353 4.703 4.350 -0.000 0.000 0.307 248 T C -1.928 173.031 174.700 0.431 0.000 1.580 248 T CA -0.569 61.716 62.100 0.308 0.000 0.992 248 T CB 1.796 70.799 68.868 0.225 0.000 1.577 248 T HN -0.062 nan 8.240 nan 0.000 0.496 249 V N 0.922 121.098 119.914 0.436 0.000 3.007 249 V HA 1.005 5.125 4.120 -0.000 0.000 0.311 249 V C -1.102 175.246 176.094 0.423 0.000 1.120 249 V CA 0.212 62.828 62.300 0.526 0.000 0.980 249 V CB 1.645 33.745 31.823 0.462 0.000 1.033 249 V HN 1.380 nan 8.190 nan 0.000 0.429 250 A N 3.939 126.938 122.820 0.298 0.000 2.608 250 A HA 0.614 4.933 4.320 -0.000 0.000 0.292 250 A C 0.028 177.182 177.584 -0.717 0.000 1.066 250 A CA 0.038 51.758 52.037 -0.528 0.000 0.676 250 A CB 1.635 20.148 19.000 -0.812 0.000 1.277 250 A HN 0.865 nan 8.150 nan 0.000 0.413 251 K N 0.346 119.976 120.400 -1.285 0.000 2.097 251 K HA 0.009 4.328 4.320 -0.000 0.000 0.205 251 K C 0.535 176.965 176.600 -0.285 0.000 1.050 251 K CA 2.348 58.223 56.287 -0.688 0.000 0.938 251 K CB 0.090 32.244 32.500 -0.576 0.000 0.718 251 K HN 0.690 nan 8.250 nan 0.000 0.442 252 E N -1.656 118.283 120.200 -0.435 0.000 2.390 252 E HA 0.325 4.675 4.350 -0.000 0.000 0.277 252 E C -1.688 174.664 176.600 -0.413 0.000 0.939 252 E CA -0.878 55.398 56.400 -0.206 0.000 0.769 252 E CB 0.915 30.552 29.700 -0.106 0.000 1.251 252 E HN 0.104 nan 8.360 nan 0.000 0.450 253 W N 1.290 122.664 121.300 0.123 0.000 3.047 253 W HA 0.593 5.253 4.660 -0.000 0.000 0.341 253 W C -0.556 176.041 176.519 0.130 0.000 1.225 253 W CA -0.742 56.695 57.345 0.153 0.000 1.150 253 W CB 1.405 31.052 29.460 0.313 0.000 1.470 253 W HN 0.163 nan 8.180 nan 0.000 0.578 254 R N 1.509 122.243 120.500 0.390 0.000 2.604 254 R HA 0.590 4.930 4.340 -0.000 0.000 0.281 254 R C -1.448 174.989 176.300 0.228 0.000 1.020 254 R CA -0.978 55.279 56.100 0.262 0.000 0.899 254 R CB 1.945 32.365 30.300 0.201 0.000 1.205 254 R HN 0.543 nan 8.270 nan 0.000 0.450 255 I N 3.014 123.691 120.570 0.178 0.000 2.404 255 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 255 I C 0.031 176.220 176.117 0.119 0.000 0.992 255 I CA -0.643 60.733 61.300 0.126 0.000 1.149 255 I CB 1.643 39.741 38.000 0.164 0.000 1.315 255 I HN 0.235 nan 8.210 nan 0.000 0.446 256 R N 5.607 126.172 120.500 0.108 0.000 2.651 256 R HA 0.775 5.115 4.340 -0.000 0.000 0.278 256 R C -1.815 174.507 176.300 0.035 0.000 1.010 256 R CA -1.026 55.123 56.100 0.082 0.000 0.896 256 R CB 2.917 33.281 30.300 0.106 0.000 1.211 256 R HN 0.374 nan 8.270 nan 0.000 0.456 257 L N 1.343 122.570 121.223 0.006 0.000 2.614 257 L HA 0.504 4.844 4.340 -0.000 0.000 0.264 257 L C 0.255 177.116 176.870 -0.014 0.000 0.940 257 L CA 0.709 55.540 54.840 -0.015 0.000 0.903 257 L CB 1.847 43.877 42.059 -0.050 0.000 1.306 257 L HN 0.852 nan 8.230 nan 0.000 0.410 258 G N 3.865 112.656 108.800 -0.015 0.000 2.591 258 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.298 258 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.298 258 G C 0.327 175.218 174.900 -0.015 0.000 1.195 258 G CA 0.532 45.623 45.100 -0.016 0.000 0.989 258 G HN 0.667 nan 8.290 nan 0.000 0.551 259 D N 2.049 122.442 120.400 -0.012 0.000 2.358 259 D HA 0.201 4.841 4.640 -0.000 0.000 0.224 259 D C 0.768 177.067 176.300 -0.002 0.000 1.123 259 D CA 0.392 54.386 54.000 -0.010 0.000 0.833 259 D CB 0.103 40.898 40.800 -0.009 0.000 0.946 259 D HN 0.347 nan 8.370 nan 0.000 0.505 260 K N 0.441 120.843 120.400 0.003 0.000 2.130 260 K HA 0.489 4.808 4.320 -0.000 0.000 0.268 260 K C -0.553 176.061 176.600 0.025 0.000 0.983 260 K CA -0.646 55.650 56.287 0.014 0.000 0.893 260 K CB 3.148 35.657 32.500 0.014 0.000 1.066 260 K HN -0.202 nan 8.250 nan 0.000 0.450 261 V N 2.566 122.502 119.914 0.037 0.000 2.808 261 V HA 0.415 4.535 4.120 -0.000 0.000 0.308 261 V C -1.565 174.573 176.094 0.072 0.000 1.099 261 V CA -0.725 61.607 62.300 0.053 0.000 0.920 261 V CB 2.245 34.091 31.823 0.038 0.000 1.014 261 V HN 0.476 nan 8.190 nan 0.000 0.425 262 V N 5.362 125.337 119.914 0.102 0.000 2.577 262 V HA 0.747 4.867 4.120 -0.000 0.000 0.303 262 V C 0.574 176.757 176.094 0.148 0.000 1.042 262 V CA -0.048 62.324 62.300 0.120 0.000 0.872 262 V CB 1.790 33.700 31.823 0.145 0.000 0.998 262 V HN 1.073 nan 8.190 nan 0.000 0.423 263 G N 3.152 112.036 108.800 0.139 0.000 2.338 263 G HA2 0.587 4.547 3.960 -0.000 0.000 0.298 263 G HA3 0.587 4.547 3.960 -0.000 0.000 0.298 263 G C -0.957 174.066 174.900 0.205 0.000 1.140 263 G CA -0.324 44.875 45.100 0.165 0.000 0.860 263 G HN 0.550 nan 8.290 nan 0.000 0.470 264 V N 3.115 123.204 119.914 0.291 0.000 2.540 264 V HA 0.581 4.701 4.120 -0.000 0.000 0.302 264 V C -0.013 176.325 176.094 0.407 0.000 1.035 264 V CA -0.844 61.663 62.300 0.346 0.000 0.873 264 V CB 1.880 33.942 31.823 0.399 0.000 0.992 264 V HN 0.811 nan 8.190 nan 0.000 0.428 265 R N 2.578 123.289 120.500 0.351 0.000 2.621 265 R HA 0.449 4.789 4.340 -0.000 0.000 0.292 265 R C -0.795 175.619 176.300 0.190 0.000 0.969 265 R CA -0.828 55.433 56.100 0.268 0.000 0.887 265 R CB 1.804 32.188 30.300 0.139 0.000 1.180 265 R HN 0.660 nan 8.270 nan 0.000 0.450 266 N N 1.761 120.495 118.700 0.056 0.000 2.462 266 N HA 0.078 4.818 4.740 -0.000 0.000 0.242 266 N C -0.281 175.115 175.510 -0.191 0.000 1.010 266 N CA -0.179 52.657 53.050 -0.357 0.000 0.939 266 N CB 0.686 39.042 38.487 -0.217 0.000 1.127 266 N HN 0.450 nan 8.380 nan 0.000 0.509 267 N N 2.200 120.770 118.700 -0.217 0.000 2.515 267 N HA -0.061 4.679 4.740 -0.000 0.000 0.191 267 N C -0.399 175.093 175.510 -0.031 0.000 1.182 267 N CA 0.364 53.372 53.050 -0.070 0.000 0.879 267 N CB -0.142 38.324 38.487 -0.035 0.000 0.984 267 N HN 0.557 nan 8.380 nan 0.000 0.453 268 N N 0.022 118.691 118.700 -0.051 0.000 2.651 268 N HA 0.030 4.770 4.740 -0.000 0.000 0.277 268 N C -1.576 174.011 175.510 0.127 0.000 1.787 268 N CA -0.487 52.588 53.050 0.042 0.000 0.818 268 N CB -0.334 38.176 38.487 0.039 0.000 1.316 268 N HN -0.115 nan 8.380 nan 0.000 0.503 269 F N 2.239 122.183 119.950 -0.010 0.000 2.472 269 F HA 0.574 5.101 4.527 -0.000 0.000 0.364 269 F C 0.047 175.900 175.800 0.087 0.000 1.090 269 F CA -0.765 57.259 58.000 0.040 0.000 1.188 269 F CB 0.602 39.619 39.000 0.028 0.000 1.105 269 F HN 0.275 nan 8.300 nan 0.000 0.536 270 A N 8.714 131.396 122.820 -0.231 0.000 3.317 270 A HA 0.421 4.741 4.320 -0.000 0.000 0.307 270 A C -2.760 174.626 177.584 -0.330 0.000 1.003 270 A CA -1.290 50.604 52.037 -0.239 0.000 0.882 270 A CB -0.539 18.457 19.000 -0.006 0.000 1.136 270 A HN 0.519 nan 8.150 nan 0.000 0.488 271 P HA 0.328 nan 4.420 nan 0.000 0.269 271 P C 1.047 178.223 177.300 -0.207 0.000 1.209 271 P CA 1.787 64.647 63.100 -0.400 0.000 0.776 271 P CB 1.311 32.729 31.700 -0.470 0.000 0.876 272 G N 1.734 110.469 108.800 -0.108 0.000 2.475 272 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 272 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 272 G C 0.108 174.945 174.900 -0.104 0.000 1.127 272 G CA -0.445 44.596 45.100 -0.098 0.000 0.681 272 G HN 0.627 nan 8.290 nan 0.000 0.517 273 R N 1.088 121.508 120.500 -0.133 0.000 2.528 273 R HA 0.585 4.925 4.340 -0.000 0.000 0.271 273 R C 1.373 177.604 176.300 -0.115 0.000 1.056 273 R CA -0.035 55.946 56.100 -0.199 0.000 1.117 273 R CB 0.095 30.142 30.300 -0.422 0.000 1.085 273 R HN 1.676 nan 8.270 nan 0.000 0.530 274 G N -0.457 108.256 108.800 -0.145 0.000 2.148 274 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 274 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 274 G C 0.311 175.202 174.900 -0.014 0.000 0.981 274 G CA 0.384 45.455 45.100 -0.048 0.000 0.670 274 G HN 0.914 nan 8.290 nan 0.000 0.528 275 A N -0.740 122.065 122.820 -0.025 0.000 2.386 275 A HA 0.800 5.120 4.320 -0.000 0.000 0.248 275 A C 0.718 178.282 177.584 -0.032 0.000 1.082 275 A CA 0.445 52.474 52.037 -0.015 0.000 0.789 275 A CB 1.033 20.027 19.000 -0.009 0.000 1.025 275 A HN 1.964 nan 8.150 nan 0.000 0.490 276 V N -1.783 118.111 119.914 -0.034 0.000 2.914 276 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 276 V C 0.108 176.188 176.094 -0.023 0.000 1.084 276 V CA -0.088 62.190 62.300 -0.038 0.000 0.963 276 V CB 1.714 33.503 31.823 -0.056 0.000 1.025 276 V HN 1.613 nan 8.190 nan 0.000 0.432 277 A N 1.971 124.780 122.820 -0.019 0.000 2.793 277 A HA 0.479 4.799 4.320 -0.000 0.000 0.301 277 A C 0.988 178.567 177.584 -0.008 0.000 1.172 277 A CA 0.429 52.461 52.037 -0.009 0.000 0.973 277 A CB 0.145 19.139 19.000 -0.010 0.000 1.164 277 A HN 0.982 nan 8.150 nan 0.000 0.542 278 T N -1.168 113.379 114.554 -0.011 0.000 3.051 278 T HA 0.329 4.679 4.350 -0.000 0.000 0.255 278 T C 1.582 176.281 174.700 -0.002 0.000 1.085 278 T CA 1.537 63.631 62.100 -0.010 0.000 1.109 278 T CB -0.053 68.804 68.868 -0.018 0.000 0.921 278 T HN 1.512 nan 8.240 nan 0.000 0.488 279 G N 1.589 110.391 108.800 0.004 0.000 2.176 279 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 279 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 279 G C 0.404 175.315 174.900 0.019 0.000 0.979 279 G CA 0.889 45.998 45.100 0.015 0.000 0.641 279 G HN 0.957 nan 8.290 nan 0.000 0.530 280 T N -4.324 110.235 114.554 0.008 0.000 2.804 280 T HA 0.808 5.158 4.350 -0.000 0.000 0.290 280 T C 1.308 175.996 174.700 -0.019 0.000 1.099 280 T CA 0.579 62.686 62.100 0.012 0.000 1.011 280 T CB 1.349 70.221 68.868 0.006 0.000 1.291 280 T HN 1.437 nan 8.240 nan 0.000 0.523 281 A N 0.537 123.343 122.820 -0.023 0.000 2.168 281 A HA 0.365 4.685 4.320 -0.000 0.000 0.215 281 A C 1.362 178.854 177.584 -0.154 0.000 1.152 281 A CA 0.897 52.838 52.037 -0.160 0.000 0.716 281 A CB -0.796 18.144 19.000 -0.100 0.000 0.794 281 A HN 0.988 nan 8.150 nan 0.000 0.465 282 S N -1.015 114.643 115.700 -0.070 0.000 2.509 282 S HA 0.525 4.995 4.470 -0.000 0.000 0.297 282 S C -2.201 172.372 174.600 -0.046 0.000 1.118 282 S CA -1.600 56.570 58.200 -0.051 0.000 1.074 282 S CB 1.492 64.681 63.200 -0.018 0.000 1.038 282 S HN 0.032 nan 8.310 nan 0.000 0.498 283 P HA 0.105 nan 4.420 nan 0.000 0.233 283 P C 0.025 177.312 177.300 -0.023 0.000 1.167 283 P CA 0.729 63.807 63.100 -0.036 0.000 0.770 283 P CB 0.117 31.794 31.700 -0.038 0.000 0.837 284 D N -1.554 118.836 120.400 -0.017 0.000 2.417 284 D HA 0.092 4.732 4.640 -0.000 0.000 0.207 284 D C 0.298 176.594 176.300 -0.006 0.000 1.075 284 D CA 0.433 54.428 54.000 -0.009 0.000 0.851 284 D CB 0.860 41.657 40.800 -0.004 0.000 0.976 284 D HN 0.030 nan 8.370 nan 0.000 0.505 285 V N 1.605 121.515 119.914 -0.007 0.000 2.680 285 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 285 V C 0.002 176.094 176.094 -0.004 0.000 1.052 285 V CA -1.033 61.266 62.300 -0.003 0.000 0.908 285 V CB 2.648 34.472 31.823 0.001 0.000 1.001 285 V HN 0.028 nan 8.190 nan 0.000 0.431 286 R N 3.138 123.637 120.500 -0.001 0.000 2.807 286 R HA 0.727 5.067 4.340 -0.000 0.000 0.276 286 R C -0.666 175.636 176.300 0.003 0.000 0.979 286 R CA -0.962 55.137 56.100 -0.000 0.000 0.928 286 R CB 2.245 32.544 30.300 -0.002 0.000 1.191 286 R HN 0.660 nan 8.270 nan 0.000 0.471 287 R N 2.201 122.704 120.500 0.006 0.000 2.297 287 R HA 0.394 4.734 4.340 -0.000 0.000 0.308 287 R C -1.262 175.042 176.300 0.007 0.000 1.029 287 R CA -0.480 55.625 56.100 0.008 0.000 0.929 287 R CB 1.361 31.669 30.300 0.013 0.000 1.046 287 R HN 0.494 nan 8.270 nan 0.000 0.461 288 V N 4.397 124.315 119.914 0.007 0.000 2.588 288 V HA 0.189 4.309 4.120 -0.000 0.000 0.304 288 V C -0.406 175.692 176.094 0.006 0.000 1.042 288 V CA -0.802 61.501 62.300 0.005 0.000 0.877 288 V CB 1.749 33.574 31.823 0.004 0.000 0.996 288 V HN 0.767 nan 8.190 nan 0.000 0.425 289 Q N 3.651 123.454 119.800 0.006 0.000 2.323 289 Q HA 0.426 4.766 4.340 -0.000 0.000 0.257 289 Q C -0.076 175.927 176.000 0.005 0.000 1.022 289 Q CA -0.206 55.601 55.803 0.006 0.000 0.919 289 Q CB 1.064 29.806 28.738 0.006 0.000 1.220 289 Q HN 0.793 nan 8.270 nan 0.000 0.427 290 I N 0.000 120.573 120.570 0.005 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.303 61.300 0.004 0.000 1.566 290 I CB 0.000 38.002 38.000 0.004 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494