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_W 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 52.038 52.037 0.002 0.000 0.836 161 A CB 0.000 19.001 19.000 0.002 0.000 0.831 162 A N 0.149 122.970 122.820 0.003 0.000 1.968 162 A HA 0.070 4.390 4.320 0.000 0.000 0.217 162 A C 1.338 178.923 177.584 0.003 0.000 1.169 162 A CA 2.367 54.405 52.037 0.003 0.000 0.638 162 A CB -0.704 18.298 19.000 0.003 0.000 0.812 162 A HN 1.070 nan 8.150 nan 0.000 0.446 163 D N -0.333 120.069 120.400 0.003 0.000 2.194 163 D HA -0.093 4.547 4.640 0.000 0.000 0.204 163 D C 1.640 177.942 176.300 0.003 0.000 0.964 163 D CA 1.298 55.300 54.000 0.003 0.000 0.846 163 D CB -0.280 40.522 40.800 0.003 0.000 0.962 163 D HN 0.297 nan 8.370 nan 0.000 0.490 164 K N 0.562 120.963 120.400 0.003 0.000 2.062 164 K HA 0.026 4.346 4.320 0.000 0.000 0.205 164 K C 1.982 178.584 176.600 0.003 0.000 1.051 164 K CA 0.970 57.259 56.287 0.003 0.000 0.941 164 K CB -0.069 32.433 32.500 0.003 0.000 0.719 164 K HN 0.002 nan 8.250 nan 0.000 0.440 165 K N -0.000 120.402 120.400 0.003 0.000 2.152 165 K HA -0.136 4.184 4.320 0.000 0.000 0.206 165 K C 2.124 178.726 176.600 0.003 0.000 1.048 165 K CA 1.359 57.648 56.287 0.003 0.000 0.933 165 K CB 0.004 32.505 32.500 0.003 0.000 0.721 165 K HN 0.015 nan 8.250 nan 0.000 0.447 166 R N 0.592 121.094 120.500 0.004 0.000 2.075 166 R HA -0.011 4.330 4.340 0.000 0.000 0.226 166 R C 2.302 178.605 176.300 0.005 0.000 1.114 166 R CA 1.129 57.231 56.100 0.005 0.000 0.972 166 R CB -0.184 30.119 30.300 0.005 0.000 0.869 166 R HN 0.291 nan 8.270 nan 0.000 0.437 167 I N 0.416 120.990 120.570 0.005 0.000 2.142 167 I HA -0.235 3.935 4.170 0.000 0.000 0.240 167 I C 1.278 177.398 176.117 0.006 0.000 1.078 167 I CA 1.855 63.158 61.300 0.006 0.000 1.343 167 I CB -0.404 37.599 38.000 0.005 0.000 1.046 167 I HN 0.203 nan 8.210 nan 0.000 0.405 168 T N 1.333 115.890 114.554 0.005 0.000 2.720 168 T HA -0.217 4.133 4.350 0.000 0.000 0.268 168 T C 1.910 176.613 174.700 0.005 0.000 1.037 168 T CA 1.482 63.584 62.100 0.004 0.000 1.144 168 T CB -0.245 68.625 68.868 0.003 0.000 0.864 168 T HN 0.442 nan 8.240 nan 0.000 0.444 169 Q N 0.796 120.599 119.800 0.005 0.000 2.061 169 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 169 Q C 2.401 178.406 176.000 0.007 0.000 0.984 169 Q CA 1.447 57.253 55.803 0.005 0.000 0.846 169 Q CB -0.190 28.550 28.738 0.003 0.000 0.902 169 Q HN 0.531 nan 8.270 nan 0.000 0.421 170 K N 0.444 120.849 120.400 0.009 0.000 2.025 170 K HA -0.078 4.242 4.320 0.000 0.000 0.207 170 K C 2.266 178.875 176.600 0.015 0.000 1.049 170 K CA 0.643 56.938 56.287 0.013 0.000 0.933 170 K CB -0.263 32.244 32.500 0.013 0.000 0.714 170 K HN 0.123 nan 8.250 nan 0.000 0.438 171 L N 1.538 122.769 121.223 0.012 0.000 2.021 171 L HA -0.311 4.029 4.340 0.000 0.000 0.215 171 L C 2.590 179.467 176.870 0.013 0.000 1.074 171 L CA 1.655 56.503 54.840 0.012 0.000 0.760 171 L CB -0.198 41.865 42.059 0.007 0.000 0.889 171 L HN 0.177 nan 8.230 nan 0.000 0.433 172 K N -0.531 119.875 120.400 0.010 0.000 2.031 172 K HA -0.257 4.063 4.320 0.000 0.000 0.205 172 K C 2.073 178.685 176.600 0.019 0.000 1.049 172 K CA 1.444 57.737 56.287 0.010 0.000 0.939 172 K CB -0.109 32.395 32.500 0.006 0.000 0.717 172 K HN 0.206 nan 8.250 nan 0.000 0.438 173 Q N 0.093 119.905 119.800 0.020 0.000 2.458 173 Q HA -0.103 4.237 4.340 0.000 0.000 0.215 173 Q C -0.430 175.599 176.000 0.048 0.000 0.989 173 Q CA 1.445 57.265 55.803 0.028 0.000 0.895 173 Q CB 0.065 28.817 28.738 0.022 0.000 0.934 173 Q HN 0.217 nan 8.270 nan 0.000 0.475 174 T N -0.194 114.386 114.554 0.044 0.000 3.375 174 T HA 0.658 5.008 4.350 0.000 0.000 0.363 174 T C -0.885 173.843 174.700 0.047 0.000 1.837 174 T CA -0.023 62.111 62.100 0.058 0.000 1.445 174 T CB 1.034 69.934 68.868 0.053 0.000 1.089 174 T HN 0.107 nan 8.240 nan 0.000 0.722 175 A N 1.788 124.640 122.820 0.054 0.000 2.611 175 A HA 0.603 4.923 4.320 0.000 0.000 0.282 175 A C -0.614 177.024 177.584 0.089 0.000 1.114 175 A CA -0.644 51.418 52.037 0.041 0.000 0.800 175 A CB 0.447 19.433 19.000 -0.023 0.000 1.325 175 A HN 0.570 nan 8.150 nan 0.000 0.411 176 F N 2.866 122.797 119.950 -0.032 0.000 2.837 176 F HA 0.577 5.104 4.527 0.000 0.000 0.298 176 F C 0.878 176.660 175.800 -0.030 0.000 1.161 176 F CA -0.655 57.316 58.000 -0.049 0.000 1.353 176 F CB -0.209 38.787 39.000 -0.007 0.000 0.951 176 F HN 0.659 nan 8.300 nan 0.000 0.508 177 A N 0.839 123.601 122.820 -0.097 0.000 2.498 177 A HA 0.550 4.871 4.320 0.000 0.000 0.239 177 A C 0.811 178.282 177.584 -0.187 0.000 1.068 177 A CA 0.848 52.816 52.037 -0.116 0.000 0.766 177 A CB -0.678 18.287 19.000 -0.059 0.000 1.003 177 A HN 1.199 nan 8.150 nan 0.000 0.497 178 G N -0.651 108.062 108.800 -0.146 0.000 2.340 178 G HA2 0.541 4.501 3.960 0.000 0.000 0.527 178 G HA3 0.541 4.501 3.960 0.000 0.000 0.527 178 G C -0.154 174.698 174.900 -0.079 0.000 1.381 178 G CA -0.222 44.814 45.100 -0.107 0.000 1.001 178 G HN 2.192 nan 8.290 nan 0.000 0.626 179 A N 0.686 123.498 122.820 -0.013 0.000 2.587 179 A HA 0.488 4.808 4.320 0.000 0.000 0.235 179 A C 0.592 178.224 177.584 0.079 0.000 1.044 179 A CA 0.704 52.769 52.037 0.047 0.000 0.754 179 A CB 0.148 19.178 19.000 0.050 0.000 0.968 179 A HN 0.662 nan 8.150 nan 0.000 0.509 180 K N 1.230 121.629 120.400 -0.002 0.000 2.156 180 K HA 0.418 4.738 4.320 0.000 0.000 0.250 180 K C -0.682 175.731 176.600 -0.312 0.000 0.955 180 K CA -0.737 55.411 56.287 -0.231 0.000 0.855 180 K CB 1.626 33.937 32.500 -0.316 0.000 1.101 180 K HN 0.796 nan 8.250 nan 0.000 0.434 181 N N 0.755 119.164 118.700 -0.486 0.000 2.314 181 N HA 0.258 4.998 4.740 0.000 0.000 0.294 181 N C -1.126 174.235 175.510 -0.248 0.000 1.029 181 N CA -0.280 52.568 53.050 -0.336 0.000 0.845 181 N CB 0.696 38.938 38.487 -0.408 0.000 1.321 181 N HN 0.484 nan 8.380 nan 0.000 0.481 182 Y N 0.449 120.863 120.300 0.190 0.000 2.641 182 Y HA 0.309 4.859 4.550 0.000 0.000 0.248 182 Y C 0.173 176.220 175.900 0.244 0.000 1.170 182 Y CA -0.411 57.841 58.100 0.253 0.000 1.201 182 Y CB 0.666 39.190 38.460 0.106 0.000 1.232 182 Y HN 0.436 nan 8.280 nan 0.000 0.537 183 Q N 1.310 121.233 119.800 0.204 0.000 3.027 183 Q HA 0.173 4.513 4.340 0.000 0.000 0.260 183 Q C -1.438 174.499 176.000 -0.106 0.000 1.379 183 Q CA -0.046 55.794 55.803 0.062 0.000 1.038 183 Q CB -0.092 28.645 28.738 -0.002 0.000 1.578 183 Q HN 0.377 nan 8.270 nan 0.000 0.571 184 Y N -0.484 119.872 120.300 0.093 0.000 2.409 184 Y HA 0.448 4.998 4.550 0.000 0.000 0.343 184 Y C 0.283 176.224 175.900 0.068 0.000 0.973 184 Y CA -1.017 57.127 58.100 0.074 0.000 1.064 184 Y CB 1.474 39.956 38.460 0.036 0.000 1.207 184 Y HN 0.149 nan 8.280 nan 0.000 0.452 188 E N 1.282 121.511 120.200 0.049 0.000 2.186 188 E HA 0.416 4.766 4.350 0.000 0.000 0.255 188 E C -1.358 175.263 176.600 0.034 0.000 0.881 188 E CA -0.221 56.203 56.400 0.040 0.000 0.752 188 E CB 1.538 31.258 29.700 0.033 0.000 1.176 188 E HN 0.693 nan 8.360 nan 0.000 0.421 189 Q N 4.031 123.852 119.800 0.035 0.000 2.304 189 Q HA 0.332 4.672 4.340 0.000 0.000 0.270 189 Q C -1.858 174.158 176.000 0.027 0.000 1.035 189 Q CA -1.872 53.948 55.803 0.029 0.000 0.781 189 Q CB 2.326 31.082 28.738 0.031 0.000 1.261 189 Q HN 0.140 nan 8.270 nan 0.000 0.444 190 P HA -0.178 nan 4.420 nan 0.000 0.218 190 P C -0.463 176.849 177.300 0.019 0.000 1.149 190 P CA 1.128 64.240 63.100 0.019 0.000 0.817 190 P CB 0.370 32.078 31.700 0.015 0.000 0.785 194 S N 1.821 117.545 115.700 0.041 0.000 2.500 194 S HA -0.052 4.418 4.470 0.000 0.000 0.239 194 S C 1.700 176.331 174.600 0.051 0.000 0.989 194 S CA 1.232 59.455 58.200 0.038 0.000 0.951 194 S CB -0.470 62.741 63.200 0.019 0.000 0.759 194 S HN 0.536 nan 8.310 nan 0.000 0.523 195 I N -3.002 117.614 120.570 0.075 0.000 4.225 195 I HA 0.378 4.548 4.170 0.000 0.000 0.327 195 I C 0.083 176.348 176.117 0.247 0.000 1.422 195 I CA -0.779 60.586 61.300 0.108 0.000 1.150 195 I CB -0.051 37.977 38.000 0.046 0.000 1.192 195 I HN -0.027 nan 8.210 nan 0.000 0.440 196 Q N 3.869 123.781 119.800 0.186 0.000 2.395 196 Q HA 0.235 4.575 4.340 0.000 0.000 0.271 196 Q C -2.127 173.977 176.000 0.174 0.000 1.026 196 Q CA -1.314 54.588 55.803 0.165 0.000 0.900 196 Q CB 0.490 29.276 28.738 0.080 0.000 1.266 196 Q HN 0.225 nan 8.270 nan 0.000 0.430 197 P HA 0.042 nan 4.420 nan 0.000 0.279 197 P C -0.116 177.024 177.300 -0.267 0.000 1.252 197 P CA -0.210 62.636 63.100 -0.423 0.000 0.811 197 P CB 1.087 32.485 31.700 -0.504 0.000 1.035 198 V N 1.000 120.719 119.914 -0.324 0.000 2.535 198 V HA -0.006 4.114 4.120 0.000 0.000 0.246 198 V C 0.557 176.287 176.094 -0.607 0.000 1.045 198 V CA 1.499 63.561 62.300 -0.397 0.000 1.058 198 V CB -1.119 30.485 31.823 -0.365 0.000 0.689 198 V HN 0.635 nan 8.190 nan 0.000 0.461 199 H N -2.299 116.668 119.070 -0.172 0.000 2.851 199 H HA 0.701 5.257 4.556 0.000 0.000 0.372 199 H C -1.276 173.981 175.328 -0.119 0.000 1.158 199 H CA -0.604 55.369 56.048 -0.125 0.000 1.159 199 H CB 2.393 32.036 29.762 -0.198 0.000 1.757 199 H HN -0.065 nan 8.280 nan 0.000 0.546 200 V N 2.603 122.504 119.914 -0.022 0.000 2.577 200 V HA 0.436 4.556 4.120 0.000 0.000 0.303 200 V C -1.235 174.698 176.094 -0.267 0.000 1.042 200 V CA -0.769 61.248 62.300 -0.471 0.000 0.872 200 V CB 1.044 32.237 31.823 -1.049 0.000 0.998 200 V HN 0.910 nan 8.190 nan 0.000 0.423 201 W N 3.889 124.776 121.300 -0.688 0.000 3.005 201 W HA 0.810 5.470 4.660 0.000 0.000 0.343 201 W C -1.663 174.769 176.519 -0.145 0.000 1.243 201 W CA -0.700 56.458 57.345 -0.311 0.000 1.186 201 W CB 1.291 30.730 29.460 -0.035 0.000 1.453 201 W HN 0.673 nan 8.180 nan 0.000 0.575 202 D N -1.050 119.349 120.400 -0.001 0.000 2.664 202 D HA 0.334 4.974 4.640 0.000 0.000 0.292 202 D C -0.655 175.484 176.300 -0.269 0.000 1.214 202 D CA -0.734 53.236 54.000 -0.050 0.000 0.932 202 D CB 1.495 42.299 40.800 0.007 0.000 1.420 202 D HN 0.340 nan 8.370 nan 0.000 0.471 203 N N -1.674 116.847 118.700 -0.299 0.000 2.184 203 N HA 0.083 4.823 4.740 0.000 0.000 0.206 203 N C -0.452 175.010 175.510 -0.081 0.000 1.151 203 N CA -0.308 52.492 53.050 -0.417 0.000 0.878 203 N CB -0.314 37.986 38.487 -0.311 0.000 1.014 203 N HN 0.583 nan 8.380 nan 0.000 0.512 204 Y N -1.279 119.017 120.300 -0.007 0.000 4.916 204 Y HA -0.376 4.174 4.550 0.000 0.000 0.247 204 Y C 1.617 177.567 175.900 0.083 0.000 0.962 204 Y CA 1.317 59.442 58.100 0.042 0.000 1.933 204 Y CB -1.106 37.341 38.460 -0.022 0.000 1.451 204 Y HN 0.120 nan 8.280 nan 0.000 0.539 205 R N -1.487 119.122 120.500 0.182 0.000 2.306 205 R HA 0.362 4.702 4.340 0.000 0.000 0.183 205 R C 0.042 176.671 176.300 0.548 0.000 0.937 205 R CA 0.228 56.468 56.100 0.233 0.000 1.118 205 R CB 0.537 30.829 30.300 -0.013 0.000 1.224 205 R HN 0.099 nan 8.270 nan 0.000 0.597 206 F N 0.622 120.678 119.950 0.176 0.000 2.538 206 F HA 0.429 4.956 4.527 0.000 0.000 0.325 206 F C -0.204 175.670 175.800 0.124 0.000 1.066 206 F CA -1.114 56.987 58.000 0.169 0.000 0.946 206 F CB 2.530 41.650 39.000 0.201 0.000 1.199 206 F HN -0.180 nan 8.300 nan 0.000 0.473 207 T N 2.257 116.864 114.554 0.088 0.000 2.824 207 T HA 0.412 4.762 4.350 0.000 0.000 0.282 207 T C -0.479 173.901 174.700 -0.533 0.000 0.993 207 T CA -0.766 61.194 62.100 -0.234 0.000 0.967 207 T CB 1.503 70.173 68.868 -0.331 0.000 0.960 207 T HN 0.423 nan 8.240 nan 0.000 0.441 208 R N 1.706 121.673 120.500 -0.887 0.000 2.346 208 R HA 0.526 4.866 4.340 0.000 0.000 0.311 208 R C -1.203 174.571 176.300 -0.876 0.000 0.983 208 R CA -0.596 54.911 56.100 -0.988 0.000 0.880 208 R CB 1.054 30.317 30.300 -1.728 0.000 1.100 208 R HN 0.466 nan 8.270 nan 0.000 0.453 209 F N 1.483 121.132 119.950 -0.501 0.000 2.403 209 F HA 0.237 4.764 4.527 0.000 0.000 0.355 209 F C 0.390 175.968 175.800 -0.370 0.000 1.119 209 F CA -0.595 57.150 58.000 -0.425 0.000 1.007 209 F CB 1.539 40.347 39.000 -0.320 0.000 1.194 209 F HN 0.387 nan 8.300 nan 0.000 0.443 210 E N 4.294 124.358 120.200 -0.227 0.000 2.151 210 E HA 0.482 4.832 4.350 0.000 0.000 0.275 210 E C -1.469 174.886 176.600 -0.408 0.000 0.936 210 E CA -0.430 55.911 56.400 -0.097 0.000 0.777 210 E CB 0.926 30.773 29.700 0.246 0.000 1.108 210 E HN 0.379 nan 8.360 nan 0.000 0.401 211 F N 3.891 123.880 119.950 0.065 0.000 2.523 211 F HA 0.430 4.957 4.527 0.000 0.000 0.329 211 F C -1.887 173.924 175.800 0.020 0.000 1.061 211 F CA -2.536 55.481 58.000 0.029 0.000 0.967 211 F CB 0.920 39.929 39.000 0.015 0.000 1.218 211 F HN 0.386 nan 8.300 nan 0.000 0.480 212 P HA -0.024 nan 4.420 nan 0.000 0.265 212 P C 0.169 177.530 177.300 0.103 0.000 1.187 212 P CA 0.383 63.542 63.100 0.098 0.000 0.766 212 P CB 0.556 32.300 31.700 0.073 0.000 0.820 213 A N 3.923 126.786 122.820 0.072 0.000 1.940 213 A HA -0.262 4.058 4.320 0.000 0.000 0.221 213 A C 1.566 179.179 177.584 0.048 0.000 1.190 213 A CA 1.993 54.067 52.037 0.060 0.000 0.647 213 A CB -0.864 18.162 19.000 0.044 0.000 0.821 213 A HN 0.598 nan 8.150 nan 0.000 0.457 214 N N -0.730 117.992 118.700 0.038 0.000 2.214 214 N HA 0.335 5.075 4.740 0.000 0.000 0.214 214 N C 0.167 175.688 175.510 0.018 0.000 1.132 214 N CA 0.642 53.705 53.050 0.023 0.000 0.856 214 N CB 0.288 38.784 38.487 0.016 0.000 1.020 214 N HN 0.489 nan 8.380 nan 0.000 0.509 215 A N 0.932 123.771 122.820 0.032 0.000 2.386 215 A HA 0.144 4.464 4.320 0.000 0.000 0.248 215 A C 0.406 177.972 177.584 -0.029 0.000 1.082 215 A CA -0.206 51.842 52.037 0.018 0.000 0.789 215 A CB 0.433 19.471 19.000 0.063 0.000 1.025 215 A HN 0.219 nan 8.150 nan 0.000 0.490 216 E N 0.760 120.927 120.200 -0.056 0.000 2.414 216 E HA 0.103 4.453 4.350 0.000 0.000 0.263 216 E C -0.682 175.800 176.600 -0.197 0.000 1.000 216 E CA -0.048 56.294 56.400 -0.097 0.000 0.914 216 E CB 0.515 30.167 29.700 -0.081 0.000 0.948 216 E HN 0.484 nan 8.360 nan 0.000 0.444 217 L N 6.003 127.095 121.223 -0.218 0.000 2.385 217 L HA 0.171 4.511 4.340 0.000 0.000 0.281 217 L C -1.502 175.148 176.870 -0.367 0.000 1.106 217 L CA -1.481 53.140 54.840 -0.366 0.000 0.856 217 L CB 0.151 42.062 42.059 -0.247 0.000 1.186 217 L HN 0.385 nan 8.230 nan 0.000 0.453 218 P HA 0.189 nan 4.420 nan 0.000 0.293 218 P C -1.165 175.953 177.300 -0.302 0.000 1.304 218 P CA -0.602 62.297 63.100 -0.336 0.000 0.767 218 P CB 1.096 32.597 31.700 -0.331 0.000 1.247 219 Q N -0.372 119.325 119.800 -0.171 0.000 2.301 219 Q HA 0.537 4.877 4.340 0.000 0.000 0.267 219 Q C -1.310 174.546 176.000 -0.241 0.000 1.035 219 Q CA -0.943 54.746 55.803 -0.190 0.000 0.856 219 Q CB 1.455 30.169 28.738 -0.040 0.000 1.337 219 Q HN 0.335 nan 8.270 nan 0.000 0.450 220 V N 1.990 121.612 119.914 -0.488 0.000 2.604 220 V HA 0.745 4.865 4.120 0.000 0.000 0.305 220 V C -1.641 174.074 176.094 -0.631 0.000 1.043 220 V CA -0.318 61.699 62.300 -0.472 0.000 0.888 220 V CB 1.216 32.601 31.823 -0.729 0.000 0.995 220 V HN 0.808 nan 8.190 nan 0.000 0.429 224 S N 3.699 119.283 115.700 -0.193 0.000 2.608 224 S HA 0.567 5.037 4.470 0.000 0.000 0.261 224 S C 1.562 176.098 174.600 -0.106 0.000 1.314 224 S CA 0.611 58.723 58.200 -0.148 0.000 0.992 224 S CB 1.505 64.654 63.200 -0.086 0.000 0.935 224 S HN 0.785 nan 8.310 nan 0.000 0.564 225 A N 1.673 124.461 122.820 -0.054 0.000 2.076 225 A HA -0.039 4.281 4.320 0.000 0.000 0.220 225 A C 2.312 179.890 177.584 -0.010 0.000 1.160 225 A CA 1.997 54.029 52.037 -0.007 0.000 0.653 225 A CB -1.311 17.712 19.000 0.038 0.000 0.801 225 A HN 1.282 nan 8.150 nan 0.000 0.455 226 S N -2.129 113.558 115.700 -0.021 0.000 2.561 226 S HA 0.326 4.797 4.470 0.000 0.000 0.225 226 S C 1.559 176.146 174.600 -0.022 0.000 0.977 226 S CA 1.158 59.348 58.200 -0.016 0.000 0.926 226 S CB -0.327 62.863 63.200 -0.017 0.000 0.769 226 S HN 1.890 nan 8.310 nan 0.000 0.533 227 G N 0.933 109.711 108.800 -0.037 0.000 2.217 227 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 227 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 227 G C -0.034 174.838 174.900 -0.046 0.000 0.990 227 G CA 0.165 45.241 45.100 -0.040 0.000 0.627 227 G HN 0.588 nan 8.290 nan 0.000 0.522 228 K N 1.097 121.469 120.400 -0.046 0.000 2.174 228 K HA 0.412 4.732 4.320 0.000 0.000 0.275 228 K C 0.300 176.865 176.600 -0.057 0.000 1.015 228 K CA -0.584 55.676 56.287 -0.045 0.000 0.933 228 K CB 1.671 34.150 32.500 -0.035 0.000 1.025 228 K HN 0.393 nan 8.250 nan 0.000 0.463 229 E N 1.516 121.684 120.200 -0.053 0.000 2.413 229 E HA 0.000 4.350 4.350 0.000 0.000 0.263 229 E C -0.922 175.665 176.600 -0.022 0.000 1.015 229 E CA 0.520 56.892 56.400 -0.047 0.000 0.916 229 E CB 0.651 30.317 29.700 -0.057 0.000 0.947 229 E HN 0.373 nan 8.360 nan 0.000 0.440 230 T N 4.100 118.667 114.554 0.021 0.000 2.933 230 T HA 0.233 4.583 4.350 0.000 0.000 0.305 230 T C -1.202 173.590 174.700 0.154 0.000 1.092 230 T CA -0.742 61.387 62.100 0.048 0.000 1.008 230 T CB 0.952 69.809 68.868 -0.019 0.000 1.102 230 T HN 0.404 nan 8.240 nan 0.000 0.469 231 L N 6.641 127.967 121.223 0.172 0.000 2.325 231 L HA 0.479 4.819 4.340 0.000 0.000 0.284 231 L C -1.897 174.990 176.870 0.028 0.000 1.089 231 L CA -1.139 53.795 54.840 0.156 0.000 0.836 231 L CB -0.091 42.072 42.059 0.173 0.000 1.184 231 L HN 0.402 nan 8.230 nan 0.000 0.444 232 P HA 0.325 nan 4.420 nan 0.000 0.297 232 P C -1.183 176.093 177.300 -0.039 0.000 1.307 232 P CA -0.672 62.425 63.100 -0.006 0.000 0.773 232 P CB 0.892 32.627 31.700 0.059 0.000 1.265 233 N N -0.517 118.161 118.700 -0.035 0.000 2.456 233 N HA 0.447 5.187 4.740 0.000 0.000 0.296 233 N C -0.345 175.100 175.510 -0.109 0.000 1.102 233 N CA -0.133 52.882 53.050 -0.058 0.000 0.924 233 N CB 1.415 39.883 38.487 -0.032 0.000 1.186 233 N HN 0.571 nan 8.380 nan 0.000 0.492 234 S N -0.197 115.433 115.700 -0.117 0.000 2.552 234 S HA 0.421 4.891 4.470 0.000 0.000 0.272 234 S C -1.435 173.079 174.600 -0.143 0.000 1.150 234 S CA -0.991 57.079 58.200 -0.217 0.000 0.849 234 S CB 1.886 64.927 63.200 -0.264 0.000 1.113 234 S HN 0.666 nan 8.310 nan 0.000 0.458 235 H N -0.390 118.597 119.070 -0.140 0.000 2.894 235 H HA 0.816 5.372 4.556 0.000 0.000 0.368 235 H C -0.427 174.848 175.328 -0.088 0.000 1.181 235 H CA -0.902 55.089 56.048 -0.094 0.000 1.146 235 H CB 1.110 30.829 29.762 -0.071 0.000 1.839 235 H HN 0.941 nan 8.280 nan 0.000 0.557 236 V N 0.269 120.193 119.914 0.016 0.000 2.539 236 V HA 0.628 4.748 4.120 0.000 0.000 0.292 236 V C 0.536 176.665 176.094 0.058 0.000 1.045 236 V CA -0.635 61.653 62.300 -0.020 0.000 0.945 236 V CB 0.727 32.543 31.823 -0.011 0.000 0.993 236 V HN 0.749 nan 8.190 nan 0.000 0.464 237 V N 1.117 121.043 119.914 0.020 0.000 3.046 237 V HA 1.121 5.241 4.120 0.000 0.000 0.316 237 V C 0.309 176.423 176.094 0.034 0.000 1.104 237 V CA -0.105 62.222 62.300 0.046 0.000 1.006 237 V CB 0.971 32.814 31.823 0.034 0.000 1.058 237 V HN 2.671 nan 8.190 nan 0.000 0.440 238 G N 1.374 110.201 108.800 0.044 0.000 2.617 238 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 238 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 238 G C -0.155 174.770 174.900 0.042 0.000 1.214 238 G CA 0.080 45.209 45.100 0.048 0.000 0.796 238 G HN 1.027 nan 8.290 nan 0.000 0.654 239 E N 0.126 120.351 120.200 0.041 0.000 2.209 239 E HA -0.125 4.225 4.350 0.000 0.000 0.196 239 E C 1.683 178.302 176.600 0.031 0.000 0.993 239 E CA 1.212 57.632 56.400 0.033 0.000 0.819 239 E CB 0.029 29.749 29.700 0.032 0.000 0.745 239 E HN 0.415 nan 8.360 nan 0.000 0.477 240 N N 0.265 118.988 118.700 0.038 0.000 2.230 240 N HA 0.085 4.825 4.740 0.000 0.000 0.202 240 N C -0.419 175.113 175.510 0.037 0.000 1.119 240 N CA 0.075 53.147 53.050 0.037 0.000 0.851 240 N CB 0.601 39.114 38.487 0.044 0.000 0.990 240 N HN -0.001 nan 8.380 nan 0.000 0.497 241 R N 0.317 120.838 120.500 0.036 0.000 3.516 241 R HA -0.211 4.129 4.340 0.000 0.000 0.271 241 R C -0.030 176.294 176.300 0.040 0.000 1.098 241 R CA 1.100 57.217 56.100 0.028 0.000 0.732 241 R CB -2.481 27.827 30.300 0.013 0.000 1.152 241 R HN 0.640 nan 8.270 nan 0.000 0.455 242 N N -0.732 118.011 118.700 0.073 0.000 2.177 242 N HA 0.214 4.954 4.740 0.000 0.000 0.218 242 N C -0.069 175.563 175.510 0.203 0.000 1.182 242 N CA -0.506 52.622 53.050 0.131 0.000 0.882 242 N CB 0.788 39.355 38.487 0.134 0.000 1.052 242 N HN 0.163 nan 8.380 nan 0.000 0.519 243 I N 1.407 122.046 120.570 0.116 0.000 2.406 243 I HA 0.365 4.535 4.170 0.000 0.000 0.290 243 I C -0.644 175.469 176.117 -0.006 0.000 0.999 243 I CA -0.909 60.436 61.300 0.074 0.000 1.124 243 I CB 2.129 40.130 38.000 0.002 0.000 1.289 243 I HN 0.029 nan 8.210 nan 0.000 0.441 244 I N 5.658 126.234 120.570 0.010 0.000 2.312 244 I HA 0.227 4.397 4.170 0.000 0.000 0.290 244 I C 0.140 176.107 176.117 -0.250 0.000 1.008 244 I CA -0.305 60.931 61.300 -0.108 0.000 1.226 244 I CB 1.228 39.198 38.000 -0.049 0.000 1.371 244 I HN 0.619 nan 8.210 nan 0.000 0.468 245 E N 6.736 126.656 120.200 -0.467 0.000 2.035 245 E HA 0.318 4.668 4.350 0.000 0.000 0.271 245 E C -1.070 175.138 176.600 -0.654 0.000 0.953 245 E CA -0.600 55.437 56.400 -0.604 0.000 0.777 245 E CB 1.002 30.290 29.700 -0.688 0.000 1.104 245 E HN 0.365 nan 8.360 nan 0.000 0.408 246 V N 4.643 124.307 119.914 -0.416 0.000 2.614 246 V HA 0.011 4.131 4.120 0.000 0.000 0.291 246 V C 0.776 176.597 176.094 -0.455 0.000 1.049 246 V CA 0.023 62.129 62.300 -0.324 0.000 1.038 246 V CB 1.273 33.023 31.823 -0.122 0.000 0.980 246 V HN 0.775 nan 8.190 nan 0.000 0.481 247 E N 2.059 121.934 120.200 -0.541 0.000 2.321 247 E HA 0.150 4.500 4.350 0.000 0.000 0.189 247 E C 0.338 176.786 176.600 -0.254 0.000 1.125 247 E CA 0.073 55.898 56.400 -0.958 0.000 1.005 247 E CB 0.281 29.627 29.700 -0.590 0.000 1.140 247 E HN 0.744 nan 8.360 nan 0.000 0.457 248 T N -1.184 113.397 114.554 0.046 0.000 2.711 248 T HA 0.426 4.777 4.350 0.000 0.000 0.302 248 T C -1.804 173.158 174.700 0.437 0.000 1.373 248 T CA -0.597 61.673 62.100 0.284 0.000 1.000 248 T CB 1.859 70.858 68.868 0.217 0.000 1.483 248 T HN -0.082 nan 8.240 nan 0.000 0.499 249 V N 0.776 120.958 119.914 0.447 0.000 2.962 249 V HA 0.992 5.112 4.120 0.000 0.000 0.313 249 V C -1.046 175.307 176.094 0.431 0.000 1.099 249 V CA 0.090 62.718 62.300 0.548 0.000 0.971 249 V CB 1.625 33.737 31.823 0.483 0.000 1.028 249 V HN 1.312 nan 8.190 nan 0.000 0.430 250 A N 3.857 126.866 122.820 0.314 0.000 2.612 250 A HA 0.635 4.955 4.320 0.000 0.000 0.293 250 A C 0.048 177.179 177.584 -0.755 0.000 1.075 250 A CA -0.048 51.676 52.037 -0.522 0.000 0.680 250 A CB 1.681 20.196 19.000 -0.809 0.000 1.279 250 A HN 0.826 nan 8.150 nan 0.000 0.411 251 K N 0.348 119.953 120.400 -1.325 0.000 2.097 251 K HA -0.011 4.309 4.320 0.000 0.000 0.206 251 K C 0.519 176.978 176.600 -0.235 0.000 1.049 251 K CA 2.379 58.254 56.287 -0.687 0.000 0.933 251 K CB 0.080 32.261 32.500 -0.532 0.000 0.717 251 K HN 0.694 nan 8.250 nan 0.000 0.442 252 E N -1.704 118.288 120.200 -0.346 0.000 2.392 252 E HA 0.323 4.673 4.350 0.000 0.000 0.279 252 E C -1.658 174.723 176.600 -0.365 0.000 0.964 252 E CA -0.849 55.466 56.400 -0.142 0.000 0.777 252 E CB 0.877 30.524 29.700 -0.089 0.000 1.249 252 E HN 0.073 nan 8.360 nan 0.000 0.449 253 W N 1.384 122.759 121.300 0.126 0.000 3.029 253 W HA 0.571 5.231 4.660 0.000 0.000 0.339 253 W C -0.498 176.090 176.519 0.115 0.000 1.198 253 W CA -0.722 56.709 57.345 0.144 0.000 1.148 253 W CB 1.319 30.954 29.460 0.291 0.000 1.451 253 W HN 0.171 nan 8.180 nan 0.000 0.564 254 R N 1.673 122.381 120.500 0.347 0.000 2.621 254 R HA 0.624 4.964 4.340 0.000 0.000 0.292 254 R C -1.239 175.191 176.300 0.217 0.000 0.969 254 R CA -1.042 55.204 56.100 0.244 0.000 0.887 254 R CB 1.960 32.367 30.300 0.179 0.000 1.180 254 R HN 0.541 nan 8.270 nan 0.000 0.450 255 I N 3.036 123.705 120.570 0.165 0.000 2.404 255 I HA 0.484 4.654 4.170 0.000 0.000 0.293 255 I C 0.094 176.281 176.117 0.116 0.000 0.992 255 I CA -0.588 60.777 61.300 0.108 0.000 1.149 255 I CB 1.457 39.547 38.000 0.150 0.000 1.315 255 I HN 0.240 nan 8.210 nan 0.000 0.446 256 R N 5.640 126.207 120.500 0.112 0.000 2.604 256 R HA 0.718 5.058 4.340 0.000 0.000 0.281 256 R C -1.821 174.507 176.300 0.046 0.000 1.020 256 R CA -1.017 55.137 56.100 0.089 0.000 0.899 256 R CB 2.852 33.219 30.300 0.111 0.000 1.205 256 R HN 0.344 nan 8.270 nan 0.000 0.450 257 L N 1.764 122.994 121.223 0.013 0.000 2.528 257 L HA 0.509 4.849 4.340 0.000 0.000 0.267 257 L C 0.296 177.160 176.870 -0.009 0.000 0.961 257 L CA 0.700 55.534 54.840 -0.011 0.000 0.866 257 L CB 1.720 43.754 42.059 -0.043 0.000 1.248 257 L HN 0.879 nan 8.230 nan 0.000 0.404 258 G N 3.963 112.757 108.800 -0.010 0.000 2.574 258 G HA2 -0.319 3.641 3.960 0.000 0.000 0.286 258 G HA3 -0.319 3.641 3.960 0.000 0.000 0.286 258 G C 0.335 175.228 174.900 -0.012 0.000 1.212 258 G CA 0.448 45.540 45.100 -0.013 0.000 0.979 258 G HN 0.618 nan 8.290 nan 0.000 0.557 259 D N 1.894 122.288 120.400 -0.010 0.000 2.319 259 D HA 0.173 4.813 4.640 0.000 0.000 0.230 259 D C 0.940 177.240 176.300 -0.000 0.000 1.094 259 D CA 0.486 54.481 54.000 -0.008 0.000 0.856 259 D CB 0.066 40.861 40.800 -0.008 0.000 0.915 259 D HN 0.350 nan 8.370 nan 0.000 0.517 260 K N 0.327 120.730 120.400 0.004 0.000 2.143 260 K HA 0.470 4.790 4.320 0.000 0.000 0.272 260 K C -0.523 176.092 176.600 0.025 0.000 1.001 260 K CA -0.581 55.715 56.287 0.015 0.000 0.915 260 K CB 3.039 35.549 32.500 0.016 0.000 1.047 260 K HN -0.203 nan 8.250 nan 0.000 0.458 261 V N 2.412 122.348 119.914 0.036 0.000 2.888 261 V HA 0.398 4.518 4.120 0.000 0.000 0.309 261 V C -1.601 174.535 176.094 0.071 0.000 1.114 261 V CA -0.728 61.603 62.300 0.052 0.000 0.940 261 V CB 2.265 34.110 31.823 0.038 0.000 1.021 261 V HN 0.460 nan 8.190 nan 0.000 0.426 262 V N 5.512 125.486 119.914 0.099 0.000 2.483 262 V HA 0.705 4.825 4.120 0.000 0.000 0.297 262 V C 0.690 176.871 176.094 0.145 0.000 1.027 262 V CA -0.026 62.345 62.300 0.118 0.000 0.855 262 V CB 1.652 33.559 31.823 0.139 0.000 0.995 262 V HN 1.093 nan 8.190 nan 0.000 0.424 263 G N 3.441 112.321 108.800 0.133 0.000 2.370 263 G HA2 0.530 4.490 3.960 0.000 0.000 0.272 263 G HA3 0.530 4.490 3.960 0.000 0.000 0.272 263 G C -0.822 174.201 174.900 0.205 0.000 1.208 263 G CA -0.203 44.992 45.100 0.159 0.000 0.856 263 G HN 0.551 nan 8.290 nan 0.000 0.500 264 V N 3.118 123.208 119.914 0.293 0.000 2.531 264 V HA 0.519 4.639 4.120 0.000 0.000 0.301 264 V C 0.139 176.481 176.094 0.412 0.000 1.034 264 V CA -0.886 61.628 62.300 0.356 0.000 0.865 264 V CB 1.682 33.770 31.823 0.441 0.000 0.995 264 V HN 0.859 nan 8.190 nan 0.000 0.424 265 R N 3.528 124.226 120.500 0.330 0.000 2.514 265 R HA 0.464 4.804 4.340 0.000 0.000 0.301 265 R C -0.524 175.887 176.300 0.184 0.000 0.962 265 R CA -0.633 55.616 56.100 0.249 0.000 0.882 265 R CB 1.193 31.574 30.300 0.135 0.000 1.143 265 R HN 0.721 nan 8.270 nan 0.000 0.452 266 N N 3.114 121.857 118.700 0.071 0.000 2.420 266 N HA 0.080 4.820 4.740 0.000 0.000 0.249 266 N C -0.605 174.803 175.510 -0.171 0.000 1.033 266 N CA -0.214 52.642 53.050 -0.324 0.000 0.944 266 N CB 0.957 39.354 38.487 -0.149 0.000 1.113 266 N HN 0.575 nan 8.380 nan 0.000 0.502 267 N N 2.326 120.895 118.700 -0.218 0.000 2.461 267 N HA -0.043 4.697 4.740 0.000 0.000 0.188 267 N C -0.430 175.065 175.510 -0.025 0.000 1.134 267 N CA 0.307 53.317 53.050 -0.066 0.000 0.878 267 N CB -0.095 38.371 38.487 -0.035 0.000 0.972 267 N HN 0.563 nan 8.380 nan 0.000 0.456 268 N N 0.162 118.835 118.700 -0.046 0.000 2.664 268 N HA 0.042 4.782 4.740 0.000 0.000 0.287 268 N C -1.621 173.972 175.510 0.140 0.000 1.869 268 N CA -0.483 52.597 53.050 0.051 0.000 0.832 268 N CB -0.313 38.206 38.487 0.053 0.000 1.293 268 N HN -0.123 nan 8.380 nan 0.000 0.498 269 F N 2.243 122.198 119.950 0.007 0.000 2.471 269 F HA 0.583 5.110 4.527 0.000 0.000 0.365 269 F C 0.047 175.909 175.800 0.102 0.000 1.095 269 F CA -0.852 57.183 58.000 0.060 0.000 1.174 269 F CB 0.610 39.638 39.000 0.047 0.000 1.105 269 F HN 0.294 nan 8.300 nan 0.000 0.535 270 A N 8.721 131.407 122.820 -0.223 0.000 3.317 270 A HA 0.418 4.738 4.320 0.000 0.000 0.307 270 A C -2.718 174.677 177.584 -0.315 0.000 1.003 270 A CA -1.298 50.599 52.037 -0.233 0.000 0.882 270 A CB -0.626 18.364 19.000 -0.018 0.000 1.136 270 A HN 0.519 nan 8.150 nan 0.000 0.488 271 P HA 0.274 nan 4.420 nan 0.000 0.268 271 P C 1.096 178.282 177.300 -0.190 0.000 1.208 271 P CA 1.885 64.767 63.100 -0.363 0.000 0.777 271 P CB 1.088 32.538 31.700 -0.417 0.000 0.875 272 G N 1.208 109.950 108.800 -0.097 0.000 2.420 272 G HA2 -0.184 3.776 3.960 0.000 0.000 0.221 272 G HA3 -0.184 3.776 3.960 0.000 0.000 0.221 272 G C 0.165 175.003 174.900 -0.102 0.000 1.117 272 G CA -0.338 44.707 45.100 -0.091 0.000 0.657 272 G HN 0.640 nan 8.290 nan 0.000 0.512 273 R N 0.955 121.374 120.500 -0.134 0.000 2.528 273 R HA 0.583 4.923 4.340 0.000 0.000 0.271 273 R C 1.394 177.619 176.300 -0.125 0.000 1.056 273 R CA -0.014 55.963 56.100 -0.206 0.000 1.117 273 R CB 0.174 30.215 30.300 -0.432 0.000 1.085 273 R HN 1.621 nan 8.270 nan 0.000 0.530 274 G N -0.346 108.365 108.800 -0.149 0.000 2.162 274 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 274 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 274 G C 0.341 175.237 174.900 -0.008 0.000 0.976 274 G CA 0.398 45.468 45.100 -0.049 0.000 0.655 274 G HN 0.910 nan 8.290 nan 0.000 0.533 275 A N -0.684 122.126 122.820 -0.017 0.000 2.425 275 A HA 0.738 5.058 4.320 0.000 0.000 0.242 275 A C 0.740 178.310 177.584 -0.024 0.000 1.077 275 A CA 0.537 52.571 52.037 -0.005 0.000 0.781 275 A CB 0.888 19.887 19.000 -0.001 0.000 1.020 275 A HN 1.967 nan 8.150 nan 0.000 0.494 276 V N -1.509 118.390 119.914 -0.025 0.000 2.823 276 V HA 0.829 4.949 4.120 0.000 0.000 0.312 276 V C 0.172 176.255 176.094 -0.018 0.000 1.072 276 V CA -0.095 62.186 62.300 -0.032 0.000 0.937 276 V CB 1.607 33.399 31.823 -0.051 0.000 1.013 276 V HN 1.567 nan 8.190 nan 0.000 0.430 277 A N 2.203 125.014 122.820 -0.016 0.000 2.827 277 A HA 0.471 4.791 4.320 0.000 0.000 0.300 277 A C 1.045 178.626 177.584 -0.006 0.000 1.237 277 A CA 0.417 52.450 52.037 -0.007 0.000 0.964 277 A CB -0.082 18.913 19.000 -0.007 0.000 1.143 277 A HN 0.994 nan 8.150 nan 0.000 0.554 278 T N -1.281 113.267 114.554 -0.009 0.000 3.037 278 T HA 0.338 4.689 4.350 0.000 0.000 0.252 278 T C 1.570 176.269 174.700 -0.001 0.000 1.073 278 T CA 1.415 63.510 62.100 -0.009 0.000 1.091 278 T CB -0.040 68.817 68.868 -0.018 0.000 0.935 278 T HN 1.462 nan 8.240 nan 0.000 0.488 279 G N 1.663 110.466 108.800 0.006 0.000 2.176 279 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 279 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 279 G C 0.412 175.324 174.900 0.020 0.000 0.979 279 G CA 0.904 46.013 45.100 0.016 0.000 0.641 279 G HN 0.948 nan 8.290 nan 0.000 0.530 280 T N -4.203 110.355 114.554 0.007 0.000 2.804 280 T HA 0.805 5.155 4.350 0.000 0.000 0.290 280 T C 1.315 175.999 174.700 -0.028 0.000 1.099 280 T CA 0.525 62.629 62.100 0.007 0.000 1.011 280 T CB 1.418 70.286 68.868 0.000 0.000 1.291 280 T HN 1.434 nan 8.240 nan 0.000 0.523 281 A N 0.506 123.299 122.820 -0.044 0.000 2.172 281 A HA 0.362 4.682 4.320 0.000 0.000 0.216 281 A C 1.323 178.797 177.584 -0.183 0.000 1.154 281 A CA 0.870 52.785 52.037 -0.204 0.000 0.701 281 A CB -0.827 18.056 19.000 -0.196 0.000 0.789 281 A HN 0.991 nan 8.150 nan 0.000 0.465 282 S N -1.311 114.336 115.700 -0.089 0.000 2.537 282 S HA 0.550 5.020 4.470 0.000 0.000 0.301 282 S C -2.308 172.260 174.600 -0.055 0.000 1.092 282 S CA -1.572 56.588 58.200 -0.067 0.000 1.048 282 S CB 1.601 64.782 63.200 -0.032 0.000 1.053 282 S HN 0.009 nan 8.310 nan 0.000 0.501 283 P HA 0.134 nan 4.420 nan 0.000 0.229 283 P C -0.008 177.276 177.300 -0.027 0.000 1.160 283 P CA 0.713 63.789 63.100 -0.040 0.000 0.777 283 P CB 0.128 31.803 31.700 -0.041 0.000 0.814 284 D N -1.579 118.808 120.400 -0.022 0.000 2.407 284 D HA 0.103 4.743 4.640 0.000 0.000 0.208 284 D C 0.201 176.495 176.300 -0.010 0.000 1.083 284 D CA 0.411 54.403 54.000 -0.013 0.000 0.844 284 D CB 0.915 41.710 40.800 -0.009 0.000 0.967 284 D HN 0.019 nan 8.370 nan 0.000 0.506 285 V N 1.459 121.366 119.914 -0.011 0.000 2.735 285 V HA 0.478 4.598 4.120 0.000 0.000 0.310 285 V C -0.078 176.012 176.094 -0.007 0.000 1.061 285 V CA -1.070 61.227 62.300 -0.006 0.000 0.913 285 V CB 2.726 34.547 31.823 -0.003 0.000 1.005 285 V HN 0.019 nan 8.190 nan 0.000 0.428 286 R N 3.103 123.601 120.500 -0.003 0.000 2.750 286 R HA 0.713 5.053 4.340 0.000 0.000 0.281 286 R C -0.650 175.651 176.300 0.002 0.000 0.972 286 R CA -0.934 55.166 56.100 -0.002 0.000 0.912 286 R CB 2.223 32.521 30.300 -0.003 0.000 1.187 286 R HN 0.672 nan 8.270 nan 0.000 0.464 287 R N 2.455 122.958 120.500 0.005 0.000 2.308 287 R HA 0.351 4.691 4.340 0.000 0.000 0.305 287 R C -1.211 175.094 176.300 0.007 0.000 1.053 287 R CA -0.412 55.693 56.100 0.008 0.000 0.957 287 R CB 1.224 31.532 30.300 0.013 0.000 1.022 287 R HN 0.495 nan 8.270 nan 0.000 0.461 288 V N 4.530 124.448 119.914 0.007 0.000 2.588 288 V HA 0.180 4.300 4.120 0.000 0.000 0.304 288 V C -0.356 175.742 176.094 0.006 0.000 1.042 288 V CA -0.784 61.519 62.300 0.005 0.000 0.877 288 V CB 1.753 33.578 31.823 0.004 0.000 0.996 288 V HN 0.766 nan 8.190 nan 0.000 0.425 289 Q N 3.609 123.413 119.800 0.006 0.000 2.307 289 Q HA 0.418 4.758 4.340 0.000 0.000 0.259 289 Q C -0.058 175.945 176.000 0.005 0.000 0.998 289 Q CA -0.199 55.608 55.803 0.006 0.000 0.923 289 Q CB 1.053 29.795 28.738 0.007 0.000 1.196 289 Q HN 0.788 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