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_Q 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 -0.066 122.756 122.820 0.003 0.000 1.970 162 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 162 A C 1.294 178.880 177.584 0.003 0.000 1.170 162 A CA 2.284 54.323 52.037 0.003 0.000 0.645 162 A CB -0.676 18.325 19.000 0.003 0.000 0.816 162 A HN 1.032 nan 8.150 nan 0.000 0.447 163 D N -0.324 120.078 120.400 0.003 0.000 2.234 163 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 163 D C 1.634 177.936 176.300 0.004 0.000 0.962 163 D CA 1.232 55.235 54.000 0.004 0.000 0.855 163 D CB -0.255 40.548 40.800 0.004 0.000 0.951 163 D HN 0.287 nan 8.370 nan 0.000 0.500 164 K N 0.600 121.003 120.400 0.004 0.000 2.062 164 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 164 K C 1.977 178.579 176.600 0.004 0.000 1.051 164 K CA 0.950 57.239 56.287 0.004 0.000 0.941 164 K CB -0.060 32.442 32.500 0.003 0.000 0.719 164 K HN -0.005 nan 8.250 nan 0.000 0.440 165 K N 0.033 120.435 120.400 0.004 0.000 2.152 165 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 165 K C 2.126 178.729 176.600 0.004 0.000 1.048 165 K CA 1.376 57.665 56.287 0.004 0.000 0.933 165 K CB -0.001 32.501 32.500 0.003 0.000 0.721 165 K HN 0.015 nan 8.250 nan 0.000 0.447 166 R N 0.594 121.097 120.500 0.004 0.000 2.075 166 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 166 R C 2.303 178.607 176.300 0.006 0.000 1.114 166 R CA 1.143 57.246 56.100 0.005 0.000 0.972 166 R CB -0.178 30.125 30.300 0.005 0.000 0.869 166 R HN 0.298 nan 8.270 nan 0.000 0.437 167 I N 0.394 120.968 120.570 0.006 0.000 2.163 167 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 167 I C 1.258 177.380 176.117 0.007 0.000 1.081 167 I CA 1.832 63.136 61.300 0.007 0.000 1.353 167 I CB -0.411 37.593 38.000 0.006 0.000 1.054 167 I HN 0.197 nan 8.210 nan 0.000 0.407 168 T N 1.337 115.895 114.554 0.006 0.000 2.699 168 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 168 T C 1.909 176.613 174.700 0.007 0.000 1.036 168 T CA 1.508 63.611 62.100 0.006 0.000 1.147 168 T CB -0.262 68.609 68.868 0.005 0.000 0.862 168 T HN 0.442 nan 8.240 nan 0.000 0.446 169 Q N 0.709 120.513 119.800 0.006 0.000 2.084 169 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 169 Q C 2.375 178.381 176.000 0.010 0.000 0.978 169 Q CA 1.375 57.182 55.803 0.006 0.000 0.844 169 Q CB -0.157 28.584 28.738 0.005 0.000 0.898 169 Q HN 0.529 nan 8.270 nan 0.000 0.426 170 K N 0.353 120.760 120.400 0.011 0.000 2.031 170 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 170 K C 2.258 178.869 176.600 0.018 0.000 1.049 170 K CA 0.494 56.790 56.287 0.015 0.000 0.939 170 K CB -0.207 32.302 32.500 0.014 0.000 0.717 170 K HN 0.113 nan 8.250 nan 0.000 0.438 171 L N 1.582 122.814 121.223 0.015 0.000 2.013 171 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 171 L C 2.578 179.458 176.870 0.018 0.000 1.073 171 L CA 1.653 56.503 54.840 0.015 0.000 0.753 171 L CB -0.200 41.865 42.059 0.011 0.000 0.890 171 L HN 0.167 nan 8.230 nan 0.000 0.432 172 K N -0.534 119.875 120.400 0.015 0.000 2.025 172 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 172 K C 2.077 178.694 176.600 0.028 0.000 1.049 172 K CA 1.498 57.795 56.287 0.017 0.000 0.933 172 K CB -0.100 32.407 32.500 0.012 0.000 0.714 172 K HN 0.219 nan 8.250 nan 0.000 0.438 173 Q N 0.085 119.901 119.800 0.026 0.000 2.458 173 Q HA -0.094 4.246 4.340 -0.000 0.000 0.215 173 Q C -0.459 175.573 176.000 0.055 0.000 0.989 173 Q CA 1.361 57.185 55.803 0.035 0.000 0.895 173 Q CB 0.096 28.849 28.738 0.026 0.000 0.934 173 Q HN 0.216 nan 8.270 nan 0.000 0.475 174 T N -0.146 114.438 114.554 0.050 0.000 3.336 174 T HA 0.667 5.017 4.350 -0.000 0.000 0.384 174 T C -0.858 173.874 174.700 0.055 0.000 1.704 174 T CA -0.097 62.041 62.100 0.064 0.000 1.334 174 T CB 1.043 69.947 68.868 0.059 0.000 1.131 174 T HN 0.109 nan 8.240 nan 0.000 0.684 175 A N 1.910 124.770 122.820 0.066 0.000 2.547 175 A HA 0.627 4.947 4.320 -0.000 0.000 0.279 175 A C -0.701 176.957 177.584 0.122 0.000 1.088 175 A CA -0.654 51.420 52.037 0.061 0.000 0.796 175 A CB 0.605 19.602 19.000 -0.006 0.000 1.308 175 A HN 0.576 nan 8.150 nan 0.000 0.415 176 F N 2.851 122.791 119.950 -0.017 0.000 2.850 176 F HA 0.588 5.115 4.527 -0.000 0.000 0.306 176 F C 0.825 176.610 175.800 -0.025 0.000 1.162 176 F CA -0.694 57.285 58.000 -0.035 0.000 1.327 176 F CB -0.171 38.828 39.000 -0.002 0.000 0.953 176 F HN 0.682 nan 8.300 nan 0.000 0.507 177 A N 0.756 123.539 122.820 -0.062 0.000 2.483 177 A HA 0.577 4.897 4.320 -0.000 0.000 0.238 177 A C 0.809 178.288 177.584 -0.175 0.000 1.070 177 A CA 0.833 52.812 52.037 -0.098 0.000 0.770 177 A CB -0.608 18.365 19.000 -0.045 0.000 1.008 177 A HN 1.210 nan 8.150 nan 0.000 0.497 178 G N -0.944 107.772 108.800 -0.139 0.000 2.340 178 G HA2 0.543 4.503 3.960 -0.000 0.000 0.527 178 G HA3 0.543 4.503 3.960 -0.000 0.000 0.527 178 G C -0.151 174.704 174.900 -0.075 0.000 1.381 178 G CA -0.211 44.829 45.100 -0.100 0.000 1.001 178 G HN 2.185 nan 8.290 nan 0.000 0.626 179 A N 0.581 123.393 122.820 -0.013 0.000 2.587 179 A HA 0.483 4.803 4.320 -0.000 0.000 0.235 179 A C 0.631 178.255 177.584 0.066 0.000 1.044 179 A CA 0.702 52.766 52.037 0.044 0.000 0.754 179 A CB 0.115 19.148 19.000 0.055 0.000 0.968 179 A HN 0.659 nan 8.150 nan 0.000 0.509 180 K N 1.317 121.709 120.400 -0.013 0.000 2.123 180 K HA 0.387 4.707 4.320 -0.000 0.000 0.248 180 K C -0.551 175.869 176.600 -0.300 0.000 0.969 180 K CA -0.732 55.420 56.287 -0.225 0.000 0.882 180 K CB 1.453 33.765 32.500 -0.313 0.000 1.080 180 K HN 0.792 nan 8.250 nan 0.000 0.441 181 N N 0.602 119.013 118.700 -0.482 0.000 2.342 181 N HA 0.243 4.983 4.740 -0.000 0.000 0.293 181 N C -0.975 174.356 175.510 -0.298 0.000 1.026 181 N CA -0.263 52.578 53.050 -0.348 0.000 0.857 181 N CB 0.692 38.929 38.487 -0.416 0.000 1.256 181 N HN 0.481 nan 8.380 nan 0.000 0.484 182 Y N 0.276 120.689 120.300 0.189 0.000 2.527 182 Y HA 0.304 4.854 4.550 -0.000 0.000 0.247 182 Y C 0.239 176.290 175.900 0.253 0.000 1.138 182 Y CA -0.383 57.864 58.100 0.245 0.000 1.228 182 Y CB 0.623 39.140 38.460 0.095 0.000 1.252 182 Y HN 0.435 nan 8.280 nan 0.000 0.531 183 Q N 1.375 121.298 119.800 0.206 0.000 2.837 183 Q HA 0.139 4.479 4.340 -0.000 0.000 0.235 183 Q C -1.449 174.494 176.000 -0.095 0.000 1.348 183 Q CA 0.086 55.929 55.803 0.066 0.000 0.990 183 Q CB -0.188 28.550 28.738 -0.001 0.000 1.570 183 Q HN 0.376 nan 8.270 nan 0.000 0.575 184 Y N -0.435 119.917 120.300 0.087 0.000 2.446 184 Y HA 0.457 5.007 4.550 -0.000 0.000 0.345 184 Y C 0.263 176.200 175.900 0.062 0.000 0.984 184 Y CA -0.982 57.158 58.100 0.067 0.000 1.058 184 Y CB 1.533 40.008 38.460 0.025 0.000 1.220 184 Y HN 0.170 nan 8.280 nan 0.000 0.455 188 E N 1.229 121.460 120.200 0.051 0.000 2.235 188 E HA 0.421 4.771 4.350 -0.000 0.000 0.252 188 E C -1.394 175.228 176.600 0.036 0.000 0.886 188 E CA -0.221 56.204 56.400 0.042 0.000 0.767 188 E CB 1.607 31.328 29.700 0.034 0.000 1.205 188 E HN 0.693 nan 8.360 nan 0.000 0.421 189 Q N 3.950 123.772 119.800 0.037 0.000 2.304 189 Q HA 0.328 4.668 4.340 -0.000 0.000 0.270 189 Q C -1.861 174.156 176.000 0.028 0.000 1.035 189 Q CA -1.875 53.946 55.803 0.031 0.000 0.781 189 Q CB 2.338 31.095 28.738 0.032 0.000 1.261 189 Q HN 0.136 nan 8.270 nan 0.000 0.444 190 P HA -0.213 nan 4.420 nan 0.000 0.215 190 P C -0.446 176.867 177.300 0.020 0.000 1.153 190 P CA 1.249 64.361 63.100 0.020 0.000 0.853 190 P CB 0.299 32.008 31.700 0.015 0.000 0.788 194 S N 1.749 117.473 115.700 0.040 0.000 2.507 194 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 194 S C 1.671 176.298 174.600 0.044 0.000 0.988 194 S CA 1.143 59.364 58.200 0.035 0.000 0.944 194 S CB -0.455 62.755 63.200 0.017 0.000 0.762 194 S HN 0.525 nan 8.310 nan 0.000 0.526 195 I N -2.782 117.828 120.570 0.067 0.000 4.050 195 I HA 0.390 4.560 4.170 -0.000 0.000 0.327 195 I C 0.045 176.304 176.117 0.238 0.000 1.473 195 I CA -0.784 60.569 61.300 0.087 0.000 1.124 195 I CB -0.045 37.973 38.000 0.030 0.000 1.129 195 I HN -0.024 nan 8.210 nan 0.000 0.428 196 Q N 3.775 123.692 119.800 0.195 0.000 2.395 196 Q HA 0.277 4.617 4.340 -0.000 0.000 0.271 196 Q C -2.155 173.975 176.000 0.216 0.000 1.026 196 Q CA -1.385 54.531 55.803 0.188 0.000 0.900 196 Q CB 0.604 29.398 28.738 0.092 0.000 1.266 196 Q HN 0.222 nan 8.270 nan 0.000 0.430 197 P HA 0.058 nan 4.420 nan 0.000 0.282 197 P C -0.135 177.009 177.300 -0.260 0.000 1.259 197 P CA -0.256 62.623 63.100 -0.368 0.000 0.826 197 P CB 1.167 32.559 31.700 -0.512 0.000 1.064 198 V N 1.027 120.739 119.914 -0.337 0.000 2.446 198 V HA -0.016 4.104 4.120 -0.000 0.000 0.244 198 V C 0.549 176.265 176.094 -0.629 0.000 1.039 198 V CA 1.520 63.572 62.300 -0.413 0.000 1.045 198 V CB -1.073 30.515 31.823 -0.392 0.000 0.681 198 V HN 0.627 nan 8.190 nan 0.000 0.459 199 H N -2.223 116.730 119.070 -0.194 0.000 2.806 199 H HA 0.697 5.253 4.556 -0.000 0.000 0.367 199 H C -1.232 174.002 175.328 -0.157 0.000 1.136 199 H CA -0.611 55.343 56.048 -0.158 0.000 1.178 199 H CB 2.340 31.949 29.762 -0.255 0.000 1.718 199 H HN -0.047 nan 8.280 nan 0.000 0.540 200 V N 2.819 122.689 119.914 -0.074 0.000 2.577 200 V HA 0.431 4.551 4.120 -0.000 0.000 0.303 200 V C -1.216 174.680 176.094 -0.330 0.000 1.042 200 V CA -0.765 61.212 62.300 -0.537 0.000 0.872 200 V CB 0.991 32.145 31.823 -1.115 0.000 0.998 200 V HN 0.913 nan 8.190 nan 0.000 0.423 201 W N 3.989 124.842 121.300 -0.745 0.000 3.059 201 W HA 0.792 5.452 4.660 0.000 0.000 0.329 201 W C -1.690 174.736 176.519 -0.156 0.000 1.246 201 W CA -0.728 56.408 57.345 -0.349 0.000 1.190 201 W CB 1.268 30.665 29.460 -0.106 0.000 1.423 201 W HN 0.674 nan 8.180 nan 0.000 0.571 202 D N -0.741 119.641 120.400 -0.030 0.000 2.652 202 D HA 0.341 4.981 4.640 -0.000 0.000 0.285 202 D C -0.614 175.501 176.300 -0.308 0.000 1.173 202 D CA -0.760 53.192 54.000 -0.080 0.000 0.981 202 D CB 1.564 42.369 40.800 0.009 0.000 1.440 202 D HN 0.338 nan 8.370 nan 0.000 0.485 203 N N -1.522 116.991 118.700 -0.311 0.000 2.205 203 N HA 0.079 4.818 4.740 -0.000 0.000 0.201 203 N C -0.461 175.010 175.510 -0.064 0.000 1.128 203 N CA -0.327 52.479 53.050 -0.406 0.000 0.867 203 N CB -0.379 37.925 38.487 -0.305 0.000 0.996 203 N HN 0.575 nan 8.380 nan 0.000 0.503 204 Y N -1.337 118.952 120.300 -0.018 0.000 4.899 204 Y HA -0.383 4.167 4.550 -0.000 0.000 0.241 204 Y C 1.617 177.558 175.900 0.069 0.000 0.976 204 Y CA 1.272 59.392 58.100 0.032 0.000 1.952 204 Y CB -1.124 37.318 38.460 -0.029 0.000 1.496 204 Y HN 0.132 nan 8.280 nan 0.000 0.545 205 R N -1.524 119.079 120.500 0.170 0.000 2.342 205 R HA 0.358 4.698 4.340 -0.000 0.000 0.179 205 R C 0.174 176.771 176.300 0.495 0.000 0.989 205 R CA 0.177 56.396 56.100 0.200 0.000 1.125 205 R CB 0.477 30.739 30.300 -0.064 0.000 1.211 205 R HN 0.099 nan 8.270 nan 0.000 0.568 206 F N 0.565 120.622 119.950 0.177 0.000 2.541 206 F HA 0.440 4.966 4.527 -0.000 0.000 0.331 206 F C -0.141 175.731 175.800 0.120 0.000 1.057 206 F CA -1.074 57.025 58.000 0.166 0.000 0.975 206 F CB 2.450 41.559 39.000 0.182 0.000 1.246 206 F HN -0.153 nan 8.300 nan 0.000 0.484 207 T N 1.717 116.337 114.554 0.112 0.000 2.848 207 T HA 0.402 4.752 4.350 -0.000 0.000 0.285 207 T C -0.593 173.827 174.700 -0.468 0.000 0.995 207 T CA -0.778 61.215 62.100 -0.177 0.000 0.970 207 T CB 1.657 70.382 68.868 -0.238 0.000 0.976 207 T HN 0.413 nan 8.240 nan 0.000 0.441 208 R N 1.635 121.643 120.500 -0.820 0.000 2.393 208 R HA 0.543 4.883 4.340 -0.000 0.000 0.310 208 R C -1.211 174.578 176.300 -0.852 0.000 0.968 208 R CA -0.613 54.920 56.100 -0.944 0.000 0.867 208 R CB 1.045 30.334 30.300 -1.685 0.000 1.124 208 R HN 0.447 nan 8.270 nan 0.000 0.450 209 F N 1.462 121.112 119.950 -0.500 0.000 2.402 209 F HA 0.259 4.787 4.527 -0.000 0.000 0.355 209 F C 0.411 175.970 175.800 -0.400 0.000 1.123 209 F CA -0.622 57.116 58.000 -0.436 0.000 1.021 209 F CB 1.553 40.362 39.000 -0.319 0.000 1.160 209 F HN 0.387 nan 8.300 nan 0.000 0.451 210 E N 4.065 124.084 120.200 -0.301 0.000 2.171 210 E HA 0.548 4.898 4.350 -0.000 0.000 0.271 210 E C -1.566 174.742 176.600 -0.488 0.000 0.916 210 E CA -0.422 55.883 56.400 -0.158 0.000 0.774 210 E CB 1.075 30.898 29.700 0.206 0.000 1.128 210 E HN 0.405 nan 8.360 nan 0.000 0.403 211 F N 3.351 123.337 119.950 0.060 0.000 2.575 211 F HA 0.460 4.987 4.527 -0.000 0.000 0.330 211 F C -1.964 173.845 175.800 0.015 0.000 1.056 211 F CA -2.423 55.592 58.000 0.025 0.000 0.964 211 F CB 1.179 40.188 39.000 0.016 0.000 1.258 211 F HN 0.373 nan 8.300 nan 0.000 0.484 212 P HA 0.020 nan 4.420 nan 0.000 0.267 212 P C 0.120 177.480 177.300 0.099 0.000 1.200 212 P CA 0.358 63.514 63.100 0.093 0.000 0.772 212 P CB 0.639 32.382 31.700 0.072 0.000 0.855 213 A N 3.775 126.636 122.820 0.068 0.000 1.940 213 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 213 A C 1.537 179.150 177.584 0.049 0.000 1.190 213 A CA 2.017 54.089 52.037 0.058 0.000 0.647 213 A CB -0.896 18.129 19.000 0.041 0.000 0.821 213 A HN 0.599 nan 8.150 nan 0.000 0.457 214 N N -0.763 117.961 118.700 0.039 0.000 2.214 214 N HA 0.339 5.079 4.740 -0.000 0.000 0.214 214 N C 0.172 175.694 175.510 0.020 0.000 1.132 214 N CA 0.653 53.718 53.050 0.025 0.000 0.856 214 N CB 0.303 38.800 38.487 0.017 0.000 1.020 214 N HN 0.496 nan 8.380 nan 0.000 0.509 215 A N 0.900 123.741 122.820 0.035 0.000 2.351 215 A HA 0.197 4.517 4.320 -0.000 0.000 0.257 215 A C 0.382 177.952 177.584 -0.023 0.000 1.087 215 A CA -0.306 51.742 52.037 0.019 0.000 0.798 215 A CB 0.530 19.564 19.000 0.057 0.000 1.033 215 A HN 0.204 nan 8.150 nan 0.000 0.488 216 E N 0.567 120.736 120.200 -0.051 0.000 2.414 216 E HA 0.118 4.467 4.350 -0.000 0.000 0.263 216 E C -0.733 175.754 176.600 -0.187 0.000 1.000 216 E CA 0.013 56.359 56.400 -0.091 0.000 0.914 216 E CB 0.494 30.147 29.700 -0.079 0.000 0.948 216 E HN 0.470 nan 8.360 nan 0.000 0.444 217 L N 5.631 126.729 121.223 -0.208 0.000 2.313 217 L HA 0.220 4.560 4.340 -0.000 0.000 0.282 217 L C -1.543 175.110 176.870 -0.362 0.000 1.092 217 L CA -1.551 53.077 54.840 -0.354 0.000 0.831 217 L CB 0.340 42.261 42.059 -0.230 0.000 1.159 217 L HN 0.409 nan 8.230 nan 0.000 0.442 218 P HA 0.241 nan 4.420 nan 0.000 0.306 218 P C -1.299 175.824 177.300 -0.295 0.000 1.309 218 P CA -0.625 62.269 63.100 -0.343 0.000 0.759 218 P CB 1.139 32.625 31.700 -0.357 0.000 1.314 219 Q N -0.402 119.300 119.800 -0.162 0.000 2.301 219 Q HA 0.547 4.886 4.340 -0.000 0.000 0.267 219 Q C -1.333 174.526 176.000 -0.235 0.000 1.035 219 Q CA -0.934 54.762 55.803 -0.179 0.000 0.856 219 Q CB 1.452 30.171 28.738 -0.031 0.000 1.337 219 Q HN 0.330 nan 8.270 nan 0.000 0.450 220 V N 1.946 121.563 119.914 -0.496 0.000 2.656 220 V HA 0.730 4.850 4.120 -0.000 0.000 0.307 220 V C -1.655 174.047 176.094 -0.654 0.000 1.051 220 V CA -0.340 61.672 62.300 -0.480 0.000 0.893 220 V CB 1.236 32.602 31.823 -0.761 0.000 0.999 220 V HN 0.814 nan 8.190 nan 0.000 0.426 224 S N 3.651 119.234 115.700 -0.196 0.000 2.624 224 S HA 0.588 5.058 4.470 -0.000 0.000 0.263 224 S C 1.592 176.124 174.600 -0.113 0.000 1.287 224 S CA 0.593 58.700 58.200 -0.156 0.000 0.990 224 S CB 1.561 64.705 63.200 -0.092 0.000 0.950 224 S HN 0.797 nan 8.310 nan 0.000 0.561 225 A N 1.781 124.563 122.820 -0.064 0.000 2.032 225 A HA -0.084 4.236 4.320 -0.000 0.000 0.221 225 A C 2.322 179.896 177.584 -0.017 0.000 1.165 225 A CA 2.280 54.307 52.037 -0.016 0.000 0.645 225 A CB -1.390 17.628 19.000 0.031 0.000 0.807 225 A HN 1.323 nan 8.150 nan 0.000 0.453 226 S N -2.381 113.303 115.700 -0.026 0.000 2.562 226 S HA 0.352 4.822 4.470 -0.000 0.000 0.221 226 S C 1.522 176.107 174.600 -0.026 0.000 0.975 226 S CA 1.110 59.298 58.200 -0.019 0.000 0.918 226 S CB -0.216 62.973 63.200 -0.019 0.000 0.772 226 S HN 1.925 nan 8.310 nan 0.000 0.531 227 G N 0.925 109.701 108.800 -0.041 0.000 2.213 227 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.236 227 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.236 227 G C -0.058 174.813 174.900 -0.047 0.000 0.991 227 G CA 0.053 45.128 45.100 -0.042 0.000 0.629 227 G HN 0.580 nan 8.290 nan 0.000 0.517 228 K N 1.116 121.487 120.400 -0.048 0.000 2.143 228 K HA 0.424 4.744 4.320 -0.000 0.000 0.272 228 K C 0.200 176.766 176.600 -0.057 0.000 1.001 228 K CA -0.607 55.652 56.287 -0.046 0.000 0.915 228 K CB 1.780 34.258 32.500 -0.036 0.000 1.047 228 K HN 0.371 nan 8.250 nan 0.000 0.458 229 E N 1.680 121.849 120.200 -0.052 0.000 2.414 229 E HA -0.004 4.346 4.350 -0.000 0.000 0.263 229 E C -0.911 175.679 176.600 -0.018 0.000 1.000 229 E CA 0.518 56.892 56.400 -0.043 0.000 0.914 229 E CB 0.626 30.294 29.700 -0.053 0.000 0.948 229 E HN 0.372 nan 8.360 nan 0.000 0.444 230 T N 4.158 118.724 114.554 0.020 0.000 2.909 230 T HA 0.267 4.617 4.350 -0.000 0.000 0.299 230 T C -1.135 173.657 174.700 0.154 0.000 1.073 230 T CA -0.752 61.376 62.100 0.047 0.000 0.999 230 T CB 0.992 69.849 68.868 -0.019 0.000 1.098 230 T HN 0.415 nan 8.240 nan 0.000 0.477 231 L N 6.105 127.431 121.223 0.170 0.000 2.325 231 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 231 L C -2.007 174.875 176.870 0.020 0.000 1.089 231 L CA -1.132 53.801 54.840 0.156 0.000 0.836 231 L CB -0.048 42.117 42.059 0.178 0.000 1.184 231 L HN 0.395 nan 8.230 nan 0.000 0.444 232 P HA 0.355 nan 4.420 nan 0.000 0.297 232 P C -1.206 176.066 177.300 -0.047 0.000 1.307 232 P CA -0.670 62.419 63.100 -0.018 0.000 0.773 232 P CB 0.849 32.571 31.700 0.037 0.000 1.265 233 N N -0.622 118.055 118.700 -0.040 0.000 2.466 233 N HA 0.473 5.213 4.740 -0.000 0.000 0.294 233 N C -0.303 175.139 175.510 -0.112 0.000 1.129 233 N CA -0.133 52.881 53.050 -0.061 0.000 0.931 233 N CB 1.402 39.869 38.487 -0.033 0.000 1.193 233 N HN 0.592 nan 8.380 nan 0.000 0.500 234 S N -0.490 115.138 115.700 -0.120 0.000 2.578 234 S HA 0.408 4.878 4.470 -0.000 0.000 0.272 234 S C -1.540 172.978 174.600 -0.138 0.000 1.145 234 S CA -1.010 57.059 58.200 -0.218 0.000 0.835 234 S CB 1.891 64.933 63.200 -0.263 0.000 1.104 234 S HN 0.686 nan 8.310 nan 0.000 0.458 235 H N -0.561 118.416 119.070 -0.154 0.000 2.865 235 H HA 0.796 5.352 4.556 -0.000 0.000 0.372 235 H C -0.409 174.862 175.328 -0.096 0.000 1.173 235 H CA -0.836 55.148 56.048 -0.105 0.000 1.147 235 H CB 1.071 30.782 29.762 -0.085 0.000 1.805 235 H HN 0.995 nan 8.280 nan 0.000 0.553 236 V N 0.503 120.424 119.914 0.011 0.000 2.567 236 V HA 0.606 4.726 4.120 -0.000 0.000 0.289 236 V C 0.551 176.675 176.094 0.050 0.000 1.049 236 V CA -0.510 61.779 62.300 -0.019 0.000 0.969 236 V CB 0.643 32.461 31.823 -0.009 0.000 0.995 236 V HN 0.741 nan 8.190 nan 0.000 0.471 237 V N 1.265 121.185 119.914 0.010 0.000 3.113 237 V HA 1.116 5.236 4.120 -0.000 0.000 0.316 237 V C 0.345 176.456 176.094 0.028 0.000 1.125 237 V CA -0.215 62.107 62.300 0.036 0.000 1.026 237 V CB 0.951 32.783 31.823 0.015 0.000 1.080 237 V HN 2.687 nan 8.190 nan 0.000 0.444 238 G N 0.971 109.795 108.800 0.040 0.000 2.712 238 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 238 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 238 G C -0.117 174.807 174.900 0.041 0.000 1.181 238 G CA 0.123 45.251 45.100 0.046 0.000 0.762 238 G HN 1.065 nan 8.290 nan 0.000 0.641 239 E N 0.284 120.508 120.200 0.040 0.000 2.209 239 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 239 E C 1.708 178.327 176.600 0.032 0.000 0.993 239 E CA 1.280 57.700 56.400 0.033 0.000 0.819 239 E CB 0.036 29.755 29.700 0.032 0.000 0.745 239 E HN 0.413 nan 8.360 nan 0.000 0.477 240 N N 0.072 118.795 118.700 0.038 0.000 2.236 240 N HA 0.098 4.838 4.740 -0.000 0.000 0.196 240 N C -0.419 175.114 175.510 0.038 0.000 1.114 240 N CA 0.065 53.138 53.050 0.037 0.000 0.859 240 N CB 0.627 39.141 38.487 0.044 0.000 0.982 240 N HN -0.004 nan 8.380 nan 0.000 0.493 241 R N 0.234 120.757 120.500 0.038 0.000 3.525 241 R HA -0.201 4.139 4.340 -0.000 0.000 0.276 241 R C -0.149 176.178 176.300 0.045 0.000 1.116 241 R CA 1.085 57.204 56.100 0.032 0.000 0.745 241 R CB -2.441 27.870 30.300 0.017 0.000 1.185 241 R HN 0.630 nan 8.270 nan 0.000 0.454 242 N N -0.709 118.036 118.700 0.076 0.000 2.200 242 N HA 0.228 4.968 4.740 -0.000 0.000 0.224 242 N C -0.090 175.541 175.510 0.201 0.000 1.179 242 N CA -0.530 52.602 53.050 0.136 0.000 0.877 242 N CB 0.810 39.378 38.487 0.135 0.000 1.072 242 N HN 0.144 nan 8.380 nan 0.000 0.519 243 I N 1.480 122.118 120.570 0.114 0.000 2.418 243 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 243 I C -0.705 175.408 176.117 -0.007 0.000 1.008 243 I CA -0.888 60.451 61.300 0.066 0.000 1.104 243 I CB 2.125 40.124 38.000 -0.003 0.000 1.264 243 I HN 0.045 nan 8.210 nan 0.000 0.438 244 I N 5.864 126.443 120.570 0.015 0.000 2.312 244 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 244 I C 0.152 176.122 176.117 -0.245 0.000 1.008 244 I CA -0.288 60.952 61.300 -0.100 0.000 1.226 244 I CB 1.205 39.180 38.000 -0.043 0.000 1.371 244 I HN 0.600 nan 8.210 nan 0.000 0.468 245 E N 6.727 126.647 120.200 -0.466 0.000 2.055 245 E HA 0.353 4.703 4.350 -0.000 0.000 0.274 245 E C -1.164 175.033 176.600 -0.673 0.000 0.949 245 E CA -0.603 55.428 56.400 -0.615 0.000 0.775 245 E CB 1.104 30.365 29.700 -0.731 0.000 1.097 245 E HN 0.361 nan 8.360 nan 0.000 0.404 246 V N 4.557 124.218 119.914 -0.422 0.000 2.546 246 V HA 0.055 4.175 4.120 -0.000 0.000 0.284 246 V C 0.600 176.430 176.094 -0.441 0.000 1.050 246 V CA -0.217 61.893 62.300 -0.316 0.000 0.981 246 V CB 1.395 33.166 31.823 -0.087 0.000 0.990 246 V HN 0.772 nan 8.190 nan 0.000 0.474 247 E N 2.144 122.045 120.200 -0.497 0.000 2.330 247 E HA 0.242 4.592 4.350 -0.000 0.000 0.210 247 E C 0.162 176.666 176.600 -0.161 0.000 1.256 247 E CA 0.082 55.953 56.400 -0.882 0.000 1.346 247 E CB 0.269 29.634 29.700 -0.559 0.000 1.308 247 E HN 0.725 nan 8.360 nan 0.000 0.441 248 T N -1.130 113.494 114.554 0.117 0.000 2.722 248 T HA 0.310 4.660 4.350 -0.000 0.000 0.314 248 T C -1.878 173.098 174.700 0.460 0.000 1.675 248 T CA -0.580 61.712 62.100 0.320 0.000 1.003 248 T CB 1.754 70.757 68.868 0.226 0.000 1.602 248 T HN -0.048 nan 8.240 nan 0.000 0.496 249 V N 1.048 121.237 119.914 0.458 0.000 3.040 249 V HA 1.030 5.150 4.120 -0.000 0.000 0.312 249 V C -0.895 175.477 176.094 0.464 0.000 1.115 249 V CA 0.242 62.879 62.300 0.560 0.000 0.998 249 V CB 1.700 33.816 31.823 0.488 0.000 1.042 249 V HN 1.380 nan 8.190 nan 0.000 0.433 250 A N 3.603 126.646 122.820 0.371 0.000 2.601 250 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 250 A C -0.023 177.171 177.584 -0.649 0.000 1.075 250 A CA 0.027 51.800 52.037 -0.440 0.000 0.671 250 A CB 1.544 20.093 19.000 -0.752 0.000 1.277 250 A HN 0.807 nan 8.150 nan 0.000 0.417 251 K N 0.228 119.913 120.400 -1.192 0.000 2.097 251 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 251 K C 0.557 177.031 176.600 -0.210 0.000 1.050 251 K CA 2.298 58.214 56.287 -0.618 0.000 0.938 251 K CB 0.091 32.276 32.500 -0.525 0.000 0.718 251 K HN 0.690 nan 8.250 nan 0.000 0.442 252 E N -1.712 118.290 120.200 -0.331 0.000 2.390 252 E HA 0.342 4.692 4.350 -0.000 0.000 0.277 252 E C -1.691 174.733 176.600 -0.292 0.000 0.939 252 E CA -0.876 55.456 56.400 -0.113 0.000 0.769 252 E CB 0.919 30.578 29.700 -0.068 0.000 1.251 252 E HN 0.079 nan 8.360 nan 0.000 0.450 253 W N 1.261 122.636 121.300 0.126 0.000 3.062 253 W HA 0.555 5.215 4.660 -0.000 0.000 0.336 253 W C -0.610 175.987 176.519 0.129 0.000 1.224 253 W CA -0.728 56.707 57.345 0.150 0.000 1.159 253 W CB 1.430 31.071 29.460 0.302 0.000 1.454 253 W HN 0.189 nan 8.180 nan 0.000 0.569 254 R N 1.823 122.550 120.500 0.378 0.000 2.621 254 R HA 0.624 4.964 4.340 -0.000 0.000 0.292 254 R C -1.241 175.203 176.300 0.240 0.000 0.969 254 R CA -1.028 55.231 56.100 0.266 0.000 0.887 254 R CB 2.006 32.425 30.300 0.198 0.000 1.180 254 R HN 0.540 nan 8.270 nan 0.000 0.450 255 I N 3.289 123.973 120.570 0.189 0.000 2.378 255 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 255 I C 0.079 176.273 176.117 0.129 0.000 0.992 255 I CA -0.600 60.779 61.300 0.131 0.000 1.154 255 I CB 1.450 39.562 38.000 0.186 0.000 1.315 255 I HN 0.240 nan 8.210 nan 0.000 0.448 256 R N 5.694 126.269 120.500 0.125 0.000 2.621 256 R HA 0.737 5.077 4.340 -0.000 0.000 0.284 256 R C -1.743 174.585 176.300 0.046 0.000 0.998 256 R CA -1.028 55.129 56.100 0.096 0.000 0.895 256 R CB 2.916 33.289 30.300 0.121 0.000 1.195 256 R HN 0.332 nan 8.270 nan 0.000 0.450 257 L N 1.650 122.881 121.223 0.012 0.000 2.516 257 L HA 0.525 4.865 4.340 -0.000 0.000 0.267 257 L C 0.331 177.196 176.870 -0.009 0.000 0.957 257 L CA 0.661 55.494 54.840 -0.011 0.000 0.860 257 L CB 1.816 43.849 42.059 -0.044 0.000 1.265 257 L HN 0.871 nan 8.230 nan 0.000 0.403 258 G N 3.973 112.766 108.800 -0.011 0.000 2.574 258 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.286 258 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.286 258 G C 0.296 175.189 174.900 -0.012 0.000 1.212 258 G CA 0.451 45.543 45.100 -0.013 0.000 0.979 258 G HN 0.632 nan 8.290 nan 0.000 0.557 259 D N 1.856 122.250 120.400 -0.010 0.000 2.336 259 D HA 0.182 4.822 4.640 -0.000 0.000 0.228 259 D C 0.840 177.140 176.300 -0.000 0.000 1.120 259 D CA 0.413 54.408 54.000 -0.008 0.000 0.839 259 D CB 0.075 40.870 40.800 -0.008 0.000 0.932 259 D HN 0.344 nan 8.370 nan 0.000 0.509 260 K N 0.449 120.852 120.400 0.004 0.000 2.172 260 K HA 0.443 4.763 4.320 -0.000 0.000 0.276 260 K C -0.489 176.127 176.600 0.027 0.000 1.013 260 K CA -0.539 55.757 56.287 0.016 0.000 0.913 260 K CB 3.007 35.516 32.500 0.015 0.000 1.055 260 K HN -0.190 nan 8.250 nan 0.000 0.461 261 V N 2.736 122.674 119.914 0.039 0.000 2.888 261 V HA 0.417 4.537 4.120 -0.000 0.000 0.309 261 V C -1.525 174.615 176.094 0.077 0.000 1.114 261 V CA -0.742 61.593 62.300 0.057 0.000 0.940 261 V CB 2.276 34.125 31.823 0.043 0.000 1.021 261 V HN 0.467 nan 8.190 nan 0.000 0.426 262 V N 5.401 125.380 119.914 0.109 0.000 2.531 262 V HA 0.702 4.821 4.120 -0.000 0.000 0.301 262 V C 0.684 176.872 176.094 0.156 0.000 1.034 262 V CA -0.054 62.322 62.300 0.127 0.000 0.865 262 V CB 1.717 33.629 31.823 0.149 0.000 0.995 262 V HN 1.093 nan 8.190 nan 0.000 0.424 263 G N 3.256 112.141 108.800 0.143 0.000 2.403 263 G HA2 0.522 4.482 3.960 -0.000 0.000 0.259 263 G HA3 0.522 4.482 3.960 -0.000 0.000 0.259 263 G C -0.854 174.173 174.900 0.212 0.000 1.244 263 G CA -0.167 45.033 45.100 0.166 0.000 0.849 263 G HN 0.575 nan 8.290 nan 0.000 0.532 264 V N 3.080 123.173 119.914 0.299 0.000 2.569 264 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 264 V C 0.050 176.399 176.094 0.426 0.000 1.044 264 V CA -0.869 61.643 62.300 0.353 0.000 0.874 264 V CB 1.691 33.763 31.823 0.415 0.000 1.002 264 V HN 0.889 nan 8.190 nan 0.000 0.424 265 R N 3.532 124.232 120.500 0.333 0.000 2.514 265 R HA 0.506 4.846 4.340 -0.000 0.000 0.301 265 R C -0.605 175.799 176.300 0.173 0.000 0.962 265 R CA -0.631 55.620 56.100 0.252 0.000 0.882 265 R CB 1.319 31.702 30.300 0.138 0.000 1.143 265 R HN 0.713 nan 8.270 nan 0.000 0.452 266 N N 3.114 121.848 118.700 0.057 0.000 2.485 266 N HA 0.093 4.833 4.740 -0.000 0.000 0.243 266 N C -0.677 174.725 175.510 -0.179 0.000 0.987 266 N CA -0.316 52.526 53.050 -0.348 0.000 0.940 266 N CB 0.984 39.367 38.487 -0.175 0.000 1.122 266 N HN 0.571 nan 8.380 nan 0.000 0.509 267 N N 2.310 120.884 118.700 -0.210 0.000 2.449 267 N HA -0.050 4.690 4.740 -0.000 0.000 0.191 267 N C -0.423 175.070 175.510 -0.028 0.000 1.161 267 N CA 0.324 53.335 53.050 -0.066 0.000 0.863 267 N CB -0.157 38.309 38.487 -0.035 0.000 0.980 267 N HN 0.573 nan 8.380 nan 0.000 0.458 268 N N 0.105 118.777 118.700 -0.046 0.000 2.664 268 N HA 0.035 4.775 4.740 -0.000 0.000 0.287 268 N C -1.583 174.014 175.510 0.144 0.000 1.869 268 N CA -0.488 52.593 53.050 0.053 0.000 0.832 268 N CB -0.315 38.206 38.487 0.056 0.000 1.293 268 N HN -0.119 nan 8.380 nan 0.000 0.498 269 F N 2.250 122.205 119.950 0.008 0.000 2.472 269 F HA 0.580 5.107 4.527 -0.000 0.000 0.364 269 F C 0.015 175.878 175.800 0.105 0.000 1.090 269 F CA -0.858 57.179 58.000 0.061 0.000 1.188 269 F CB 0.601 39.630 39.000 0.049 0.000 1.105 269 F HN 0.282 nan 8.300 nan 0.000 0.536 270 A N 8.734 131.407 122.820 -0.244 0.000 3.216 270 A HA 0.426 4.746 4.320 -0.000 0.000 0.321 270 A C -2.758 174.619 177.584 -0.344 0.000 1.042 270 A CA -1.301 50.582 52.037 -0.258 0.000 0.838 270 A CB -0.516 18.467 19.000 -0.029 0.000 1.136 270 A HN 0.514 nan 8.150 nan 0.000 0.483 271 P HA 0.305 nan 4.420 nan 0.000 0.268 271 P C 1.088 178.264 177.300 -0.206 0.000 1.208 271 P CA 1.838 64.701 63.100 -0.396 0.000 0.777 271 P CB 1.189 32.627 31.700 -0.436 0.000 0.875 272 G N 1.466 110.201 108.800 -0.108 0.000 2.399 272 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 272 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 272 G C 0.138 174.972 174.900 -0.110 0.000 1.096 272 G CA -0.379 44.662 45.100 -0.098 0.000 0.650 272 G HN 0.638 nan 8.290 nan 0.000 0.512 273 R N 0.973 121.385 120.500 -0.146 0.000 2.500 273 R HA 0.587 4.927 4.340 -0.000 0.000 0.275 273 R C 1.353 177.574 176.300 -0.133 0.000 1.051 273 R CA 0.029 56.000 56.100 -0.215 0.000 1.088 273 R CB 0.300 30.332 30.300 -0.448 0.000 1.063 273 R HN 1.632 nan 8.270 nan 0.000 0.511 274 G N -0.382 108.330 108.800 -0.146 0.000 2.179 274 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 274 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 274 G C 0.335 175.225 174.900 -0.017 0.000 0.977 274 G CA 0.233 45.300 45.100 -0.055 0.000 0.641 274 G HN 0.915 nan 8.290 nan 0.000 0.533 275 A N -0.504 122.301 122.820 -0.025 0.000 2.425 275 A HA 0.704 5.024 4.320 -0.000 0.000 0.242 275 A C 0.799 178.365 177.584 -0.031 0.000 1.077 275 A CA 0.625 52.654 52.037 -0.013 0.000 0.781 275 A CB 0.781 19.776 19.000 -0.008 0.000 1.020 275 A HN 1.982 nan 8.150 nan 0.000 0.494 276 V N -1.323 118.572 119.914 -0.032 0.000 2.769 276 V HA 0.841 4.961 4.120 -0.000 0.000 0.312 276 V C 0.199 176.280 176.094 -0.022 0.000 1.061 276 V CA -0.108 62.170 62.300 -0.037 0.000 0.931 276 V CB 1.689 33.479 31.823 -0.055 0.000 1.010 276 V HN 1.582 nan 8.190 nan 0.000 0.433 277 A N 2.172 124.981 122.820 -0.018 0.000 2.965 277 A HA 0.487 4.807 4.320 -0.000 0.000 0.304 277 A C 0.991 178.570 177.584 -0.007 0.000 1.214 277 A CA 0.389 52.420 52.037 -0.009 0.000 0.977 277 A CB -0.034 18.961 19.000 -0.009 0.000 1.127 277 A HN 0.991 nan 8.150 nan 0.000 0.572 278 T N -1.298 113.249 114.554 -0.010 0.000 3.015 278 T HA 0.345 4.695 4.350 -0.000 0.000 0.250 278 T C 1.564 176.264 174.700 -0.001 0.000 1.057 278 T CA 1.414 63.509 62.100 -0.009 0.000 1.066 278 T CB -0.005 68.853 68.868 -0.018 0.000 0.959 278 T HN 1.472 nan 8.240 nan 0.000 0.488 279 G N 1.679 110.482 108.800 0.004 0.000 2.176 279 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 279 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 279 G C 0.411 175.323 174.900 0.020 0.000 0.979 279 G CA 0.876 45.985 45.100 0.015 0.000 0.641 279 G HN 0.941 nan 8.290 nan 0.000 0.530 280 T N -4.088 110.471 114.554 0.008 0.000 2.831 280 T HA 0.803 5.153 4.350 -0.000 0.000 0.287 280 T C 1.347 176.034 174.700 -0.022 0.000 1.070 280 T CA 0.539 62.646 62.100 0.011 0.000 1.010 280 T CB 1.425 70.295 68.868 0.005 0.000 1.264 280 T HN 1.441 nan 8.240 nan 0.000 0.532 281 A N 0.509 123.312 122.820 -0.028 0.000 2.216 281 A HA 0.352 4.671 4.320 -0.000 0.000 0.214 281 A C 1.318 178.806 177.584 -0.161 0.000 1.160 281 A CA 0.828 52.756 52.037 -0.183 0.000 0.725 281 A CB -0.839 18.070 19.000 -0.151 0.000 0.784 281 A HN 0.942 nan 8.150 nan 0.000 0.472 282 S N -1.142 114.513 115.700 -0.075 0.000 2.537 282 S HA 0.539 5.009 4.470 -0.000 0.000 0.301 282 S C -2.228 172.343 174.600 -0.049 0.000 1.092 282 S CA -1.614 56.553 58.200 -0.055 0.000 1.048 282 S CB 1.524 64.711 63.200 -0.021 0.000 1.053 282 S HN 0.032 nan 8.310 nan 0.000 0.501 283 P HA 0.119 nan 4.420 nan 0.000 0.233 283 P C -0.020 177.266 177.300 -0.023 0.000 1.167 283 P CA 0.746 63.824 63.100 -0.037 0.000 0.770 283 P CB 0.115 31.793 31.700 -0.038 0.000 0.837 284 D N -1.652 118.737 120.400 -0.017 0.000 2.449 284 D HA 0.099 4.739 4.640 -0.000 0.000 0.210 284 D C 0.264 176.561 176.300 -0.006 0.000 1.094 284 D CA 0.369 54.363 54.000 -0.010 0.000 0.846 284 D CB 0.974 41.771 40.800 -0.005 0.000 1.003 284 D HN 0.024 nan 8.370 nan 0.000 0.504 285 V N 1.784 121.694 119.914 -0.007 0.000 2.628 285 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 285 V C -0.006 176.086 176.094 -0.004 0.000 1.045 285 V CA -0.999 61.299 62.300 -0.003 0.000 0.905 285 V CB 2.530 34.353 31.823 0.000 0.000 0.997 285 V HN 0.043 nan 8.190 nan 0.000 0.436 286 R N 3.276 123.775 120.500 -0.001 0.000 2.750 286 R HA 0.689 5.029 4.340 -0.000 0.000 0.281 286 R C -0.567 175.736 176.300 0.003 0.000 0.972 286 R CA -0.933 55.167 56.100 -0.000 0.000 0.912 286 R CB 2.105 32.404 30.300 -0.002 0.000 1.187 286 R HN 0.656 nan 8.270 nan 0.000 0.464 287 R N 2.452 122.956 120.500 0.006 0.000 2.389 287 R HA 0.299 4.639 4.340 -0.000 0.000 0.295 287 R C -1.133 175.172 176.300 0.007 0.000 1.075 287 R CA -0.327 55.778 56.100 0.009 0.000 1.005 287 R CB 1.055 31.363 30.300 0.014 0.000 0.987 287 R HN 0.498 nan 8.270 nan 0.000 0.452 288 V N 4.611 124.529 119.914 0.007 0.000 2.540 288 V HA 0.180 4.300 4.120 -0.000 0.000 0.302 288 V C -0.331 175.767 176.094 0.006 0.000 1.035 288 V CA -0.777 61.526 62.300 0.006 0.000 0.873 288 V CB 1.728 33.554 31.823 0.004 0.000 0.992 288 V HN 0.760 nan 8.190 nan 0.000 0.428 289 Q N 3.601 123.405 119.800 0.006 0.000 2.307 289 Q HA 0.430 4.770 4.340 -0.000 0.000 0.259 289 Q C -0.068 175.935 176.000 0.005 0.000 0.998 289 Q CA -0.248 55.558 55.803 0.006 0.000 0.923 289 Q CB 1.130 29.871 28.738 0.006 0.000 1.196 289 Q HN 0.795 nan 8.270 nan 0.000 0.416 290 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