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_T 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 0.000 177.585 177.584 0.002 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 -0.090 122.731 122.820 0.002 0.000 1.970 162 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 162 A C 1.285 178.871 177.584 0.003 0.000 1.170 162 A CA 2.264 54.302 52.037 0.003 0.000 0.645 162 A CB -0.677 18.324 19.000 0.002 0.000 0.816 162 A HN 1.030 nan 8.150 nan 0.000 0.447 163 D N -0.313 120.088 120.400 0.003 0.000 2.234 163 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 163 D C 1.628 177.930 176.300 0.003 0.000 0.962 163 D CA 1.218 55.220 54.000 0.003 0.000 0.855 163 D CB -0.246 40.556 40.800 0.003 0.000 0.951 163 D HN 0.284 nan 8.370 nan 0.000 0.500 164 K N 0.588 120.990 120.400 0.003 0.000 2.062 164 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 164 K C 1.971 178.573 176.600 0.003 0.000 1.051 164 K CA 0.944 57.233 56.287 0.003 0.000 0.941 164 K CB -0.061 32.441 32.500 0.003 0.000 0.719 164 K HN -0.003 nan 8.250 nan 0.000 0.440 165 K N 0.044 120.446 120.400 0.003 0.000 2.152 165 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 165 K C 2.125 178.727 176.600 0.003 0.000 1.048 165 K CA 1.398 57.687 56.287 0.003 0.000 0.933 165 K CB -0.001 32.500 32.500 0.003 0.000 0.721 165 K HN 0.012 nan 8.250 nan 0.000 0.447 166 R N 0.576 121.079 120.500 0.004 0.000 2.093 166 R HA -0.006 4.334 4.340 -0.000 0.000 0.224 166 R C 2.291 178.594 176.300 0.005 0.000 1.101 166 R CA 1.055 57.158 56.100 0.004 0.000 0.979 166 R CB -0.160 30.143 30.300 0.005 0.000 0.877 166 R HN 0.299 nan 8.270 nan 0.000 0.441 167 I N 0.352 120.925 120.570 0.005 0.000 2.163 167 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 167 I C 1.253 177.374 176.117 0.006 0.000 1.081 167 I CA 1.810 63.114 61.300 0.006 0.000 1.353 167 I CB -0.426 37.577 38.000 0.005 0.000 1.054 167 I HN 0.190 nan 8.210 nan 0.000 0.407 168 T N 1.390 115.947 114.554 0.005 0.000 2.684 168 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 168 T C 1.910 176.613 174.700 0.005 0.000 1.036 168 T CA 1.527 63.630 62.100 0.005 0.000 1.148 168 T CB -0.267 68.604 68.868 0.004 0.000 0.863 168 T HN 0.440 nan 8.240 nan 0.000 0.436 169 Q N 0.744 120.547 119.800 0.005 0.000 2.096 169 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 169 Q C 2.382 178.387 176.000 0.008 0.000 0.982 169 Q CA 1.467 57.273 55.803 0.005 0.000 0.850 169 Q CB -0.183 28.557 28.738 0.003 0.000 0.901 169 Q HN 0.531 nan 8.270 nan 0.000 0.422 170 K N 0.364 120.770 120.400 0.009 0.000 2.025 170 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 170 K C 2.261 178.871 176.600 0.016 0.000 1.049 170 K CA 0.530 56.825 56.287 0.013 0.000 0.933 170 K CB -0.219 32.288 32.500 0.013 0.000 0.714 170 K HN 0.114 nan 8.250 nan 0.000 0.438 171 L N 1.563 122.793 121.223 0.013 0.000 2.013 171 L HA -0.308 4.032 4.340 -0.000 0.000 0.212 171 L C 2.578 179.456 176.870 0.015 0.000 1.073 171 L CA 1.647 56.495 54.840 0.013 0.000 0.753 171 L CB -0.190 41.874 42.059 0.008 0.000 0.890 171 L HN 0.169 nan 8.230 nan 0.000 0.432 172 K N -0.582 119.826 120.400 0.012 0.000 2.062 172 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 172 K C 2.066 178.679 176.600 0.022 0.000 1.051 172 K CA 1.343 57.638 56.287 0.013 0.000 0.941 172 K CB -0.057 32.448 32.500 0.008 0.000 0.719 172 K HN 0.224 nan 8.250 nan 0.000 0.440 173 Q N 0.108 119.921 119.800 0.022 0.000 2.522 173 Q HA -0.082 4.258 4.340 -0.000 0.000 0.216 173 Q C -0.471 175.558 176.000 0.049 0.000 0.986 173 Q CA 1.240 57.061 55.803 0.030 0.000 0.901 173 Q CB 0.151 28.903 28.738 0.023 0.000 0.954 173 Q HN 0.182 nan 8.270 nan 0.000 0.502 174 T N -0.034 114.547 114.554 0.044 0.000 3.375 174 T HA 0.659 5.009 4.350 -0.000 0.000 0.363 174 T C -0.897 173.832 174.700 0.049 0.000 1.837 174 T CA -0.088 62.046 62.100 0.058 0.000 1.445 174 T CB 1.015 69.915 68.868 0.054 0.000 1.089 174 T HN 0.097 nan 8.240 nan 0.000 0.722 175 A N 1.836 124.692 122.820 0.059 0.000 2.611 175 A HA 0.608 4.928 4.320 -0.000 0.000 0.282 175 A C -0.697 176.949 177.584 0.104 0.000 1.114 175 A CA -0.634 51.433 52.037 0.050 0.000 0.800 175 A CB 0.521 19.513 19.000 -0.014 0.000 1.325 175 A HN 0.556 nan 8.150 nan 0.000 0.411 176 F N 2.783 122.711 119.950 -0.037 0.000 2.837 176 F HA 0.590 5.117 4.527 -0.000 0.000 0.298 176 F C 0.810 176.580 175.800 -0.050 0.000 1.161 176 F CA -0.726 57.237 58.000 -0.063 0.000 1.353 176 F CB -0.198 38.780 39.000 -0.037 0.000 0.951 176 F HN 0.670 nan 8.300 nan 0.000 0.508 177 A N 0.639 123.404 122.820 -0.091 0.000 2.445 177 A HA 0.629 4.949 4.320 -0.000 0.000 0.242 177 A C 0.794 178.267 177.584 -0.186 0.000 1.075 177 A CA 0.726 52.695 52.037 -0.113 0.000 0.777 177 A CB -0.495 18.472 19.000 -0.055 0.000 1.013 177 A HN 1.194 nan 8.150 nan 0.000 0.493 178 G N -1.013 107.701 108.800 -0.145 0.000 2.355 178 G HA2 0.524 4.484 3.960 -0.000 0.000 0.619 178 G HA3 0.524 4.484 3.960 -0.000 0.000 0.619 178 G C -0.107 174.740 174.900 -0.087 0.000 1.337 178 G CA -0.225 44.809 45.100 -0.109 0.000 0.993 178 G HN 2.189 nan 8.290 nan 0.000 0.599 179 A N 0.542 123.350 122.820 -0.019 0.000 2.567 179 A HA 0.510 4.830 4.320 -0.000 0.000 0.240 179 A C 0.658 178.281 177.584 0.066 0.000 1.053 179 A CA 0.648 52.709 52.037 0.041 0.000 0.755 179 A CB 0.121 19.152 19.000 0.052 0.000 0.978 179 A HN 0.655 nan 8.150 nan 0.000 0.507 180 K N 1.480 121.862 120.400 -0.030 0.000 2.123 180 K HA 0.371 4.691 4.320 -0.000 0.000 0.248 180 K C -0.589 175.814 176.600 -0.330 0.000 0.969 180 K CA -0.695 55.444 56.287 -0.246 0.000 0.882 180 K CB 1.380 33.696 32.500 -0.307 0.000 1.080 180 K HN 0.774 nan 8.250 nan 0.000 0.441 181 N N 0.765 119.171 118.700 -0.490 0.000 2.354 181 N HA 0.222 4.962 4.740 -0.000 0.000 0.287 181 N C -1.093 174.269 175.510 -0.246 0.000 1.016 181 N CA -0.294 52.545 53.050 -0.351 0.000 0.871 181 N CB 0.632 38.858 38.487 -0.435 0.000 1.299 181 N HN 0.477 nan 8.380 nan 0.000 0.482 182 Y N 0.641 121.052 120.300 0.184 0.000 2.612 182 Y HA 0.293 4.843 4.550 0.000 0.000 0.250 182 Y C 0.271 176.301 175.900 0.217 0.000 1.175 182 Y CA -0.403 57.837 58.100 0.233 0.000 1.205 182 Y CB 0.592 39.096 38.460 0.073 0.000 1.201 182 Y HN 0.437 nan 8.280 nan 0.000 0.532 183 Q N 1.259 121.165 119.800 0.177 0.000 3.026 183 Q HA 0.131 4.471 4.340 -0.000 0.000 0.258 183 Q C -1.379 174.555 176.000 -0.110 0.000 1.388 183 Q CA 0.016 55.846 55.803 0.046 0.000 1.000 183 Q CB -0.194 28.537 28.738 -0.012 0.000 1.634 183 Q HN 0.404 nan 8.270 nan 0.000 0.571 184 Y N -0.397 119.954 120.300 0.085 0.000 2.429 184 Y HA 0.445 4.995 4.550 -0.000 0.000 0.342 184 Y C 0.356 176.292 175.900 0.059 0.000 1.004 184 Y CA -0.976 57.163 58.100 0.065 0.000 1.075 184 Y CB 1.444 39.917 38.460 0.022 0.000 1.214 184 Y HN 0.143 nan 8.280 nan 0.000 0.455 188 E N 1.163 121.394 120.200 0.050 0.000 2.235 188 E HA 0.443 4.793 4.350 -0.000 0.000 0.252 188 E C -1.465 175.156 176.600 0.036 0.000 0.886 188 E CA -0.203 56.222 56.400 0.042 0.000 0.767 188 E CB 1.533 31.253 29.700 0.034 0.000 1.205 188 E HN 0.694 nan 8.360 nan 0.000 0.421 189 Q N 4.009 123.831 119.800 0.036 0.000 2.323 189 Q HA 0.360 4.700 4.340 -0.000 0.000 0.271 189 Q C -1.933 174.084 176.000 0.028 0.000 1.048 189 Q CA -1.840 53.981 55.803 0.031 0.000 0.792 189 Q CB 2.466 31.223 28.738 0.032 0.000 1.280 189 Q HN 0.129 nan 8.270 nan 0.000 0.441 190 P HA -0.165 nan 4.420 nan 0.000 0.217 190 P C -0.525 176.787 177.300 0.020 0.000 1.151 190 P CA 1.027 64.139 63.100 0.019 0.000 0.828 190 P CB 0.362 32.071 31.700 0.015 0.000 0.788 194 S N 1.766 117.489 115.700 0.038 0.000 2.547 194 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 194 S C 1.664 176.290 174.600 0.043 0.000 0.980 194 S CA 1.079 59.299 58.200 0.033 0.000 0.941 194 S CB -0.474 62.735 63.200 0.016 0.000 0.763 194 S HN 0.536 nan 8.310 nan 0.000 0.532 195 I N -3.041 117.569 120.570 0.067 0.000 4.225 195 I HA 0.386 4.556 4.170 -0.000 0.000 0.327 195 I C -0.013 176.248 176.117 0.240 0.000 1.422 195 I CA -0.787 60.568 61.300 0.091 0.000 1.150 195 I CB -0.039 37.978 38.000 0.027 0.000 1.192 195 I HN -0.033 nan 8.210 nan 0.000 0.440 196 Q N 3.945 123.859 119.800 0.190 0.000 2.361 196 Q HA 0.277 4.617 4.340 -0.000 0.000 0.276 196 Q C -2.172 173.951 176.000 0.205 0.000 1.022 196 Q CA -1.341 54.569 55.803 0.178 0.000 0.898 196 Q CB 0.616 29.406 28.738 0.086 0.000 1.246 196 Q HN 0.226 nan 8.270 nan 0.000 0.410 197 P HA 0.056 nan 4.420 nan 0.000 0.284 197 P C -0.141 176.995 177.300 -0.273 0.000 1.258 197 P CA -0.248 62.624 63.100 -0.380 0.000 0.824 197 P CB 1.245 32.636 31.700 -0.515 0.000 1.038 198 V N 1.339 121.044 119.914 -0.348 0.000 2.446 198 V HA -0.019 4.101 4.120 -0.000 0.000 0.244 198 V C 0.636 176.349 176.094 -0.635 0.000 1.039 198 V CA 1.536 63.583 62.300 -0.422 0.000 1.045 198 V CB -1.128 30.451 31.823 -0.408 0.000 0.681 198 V HN 0.636 nan 8.190 nan 0.000 0.459 199 H N -2.284 116.651 119.070 -0.225 0.000 2.821 199 H HA 0.730 5.286 4.556 -0.000 0.000 0.373 199 H C -1.248 173.936 175.328 -0.240 0.000 1.165 199 H CA -0.703 55.219 56.048 -0.210 0.000 1.154 199 H CB 2.387 31.987 29.762 -0.270 0.000 1.765 199 H HN -0.063 nan 8.280 nan 0.000 0.549 200 V N 2.070 121.915 119.914 -0.116 0.000 2.612 200 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 200 V C -1.231 174.668 176.094 -0.325 0.000 1.059 200 V CA -0.794 61.182 62.300 -0.540 0.000 0.886 200 V CB 0.880 32.026 31.823 -1.127 0.000 1.007 200 V HN 0.931 nan 8.190 nan 0.000 0.426 201 W N 3.951 124.838 121.300 -0.689 0.000 2.923 201 W HA 0.850 5.511 4.660 0.000 0.000 0.373 201 W C -1.765 174.677 176.519 -0.129 0.000 1.205 201 W CA -0.606 56.548 57.345 -0.318 0.000 1.180 201 W CB 1.282 30.712 29.460 -0.049 0.000 1.477 201 W HN 0.606 nan 8.180 nan 0.000 0.581 202 D N -0.543 119.834 120.400 -0.037 0.000 2.752 202 D HA 0.207 4.847 4.640 -0.000 0.000 0.313 202 D C -1.073 174.992 176.300 -0.393 0.000 1.225 202 D CA -0.672 53.239 54.000 -0.148 0.000 0.976 202 D CB 1.606 42.396 40.800 -0.017 0.000 1.443 202 D HN 0.418 nan 8.370 nan 0.000 0.515 203 N N -1.850 116.625 118.700 -0.375 0.000 2.177 203 N HA 0.081 4.821 4.740 -0.000 0.000 0.218 203 N C -0.417 175.037 175.510 -0.093 0.000 1.182 203 N CA -0.363 52.408 53.050 -0.464 0.000 0.882 203 N CB -0.324 37.910 38.487 -0.421 0.000 1.052 203 N HN 0.465 nan 8.380 nan 0.000 0.519 204 Y N -1.179 119.101 120.300 -0.033 0.000 4.899 204 Y HA -0.391 4.159 4.550 -0.000 0.000 0.241 204 Y C 1.603 177.545 175.900 0.069 0.000 0.976 204 Y CA 1.384 59.501 58.100 0.028 0.000 1.952 204 Y CB -1.132 37.308 38.460 -0.033 0.000 1.496 204 Y HN 0.151 nan 8.280 nan 0.000 0.545 205 R N -1.580 119.020 120.500 0.167 0.000 2.306 205 R HA 0.356 4.696 4.340 -0.000 0.000 0.183 205 R C 0.109 176.711 176.300 0.503 0.000 0.937 205 R CA 0.206 56.432 56.100 0.210 0.000 1.118 205 R CB 0.505 30.781 30.300 -0.040 0.000 1.224 205 R HN 0.109 nan 8.270 nan 0.000 0.597 206 F N 0.616 120.666 119.950 0.168 0.000 2.523 206 F HA 0.439 4.966 4.527 -0.000 0.000 0.329 206 F C -0.162 175.713 175.800 0.125 0.000 1.061 206 F CA -1.107 56.992 58.000 0.165 0.000 0.967 206 F CB 2.499 41.612 39.000 0.189 0.000 1.218 206 F HN -0.172 nan 8.300 nan 0.000 0.480 207 T N 1.944 116.567 114.554 0.115 0.000 2.848 207 T HA 0.417 4.767 4.350 -0.000 0.000 0.285 207 T C -0.556 173.884 174.700 -0.433 0.000 0.995 207 T CA -0.796 61.196 62.100 -0.180 0.000 0.970 207 T CB 1.661 70.371 68.868 -0.265 0.000 0.976 207 T HN 0.423 nan 8.240 nan 0.000 0.441 208 R N 1.629 121.687 120.500 -0.737 0.000 2.393 208 R HA 0.525 4.865 4.340 -0.000 0.000 0.310 208 R C -1.249 174.660 176.300 -0.652 0.000 0.968 208 R CA -0.605 55.038 56.100 -0.762 0.000 0.867 208 R CB 1.048 30.558 30.300 -1.318 0.000 1.124 208 R HN 0.458 nan 8.270 nan 0.000 0.450 209 F N 1.516 121.218 119.950 -0.413 0.000 2.375 209 F HA 0.252 4.779 4.527 0.000 0.000 0.361 209 F C 0.423 175.986 175.800 -0.396 0.000 1.117 209 F CA -0.625 57.133 58.000 -0.403 0.000 1.037 209 F CB 1.557 40.370 39.000 -0.310 0.000 1.192 209 F HN 0.384 nan 8.300 nan 0.000 0.452 210 E N 4.032 124.046 120.200 -0.310 0.000 2.151 210 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 210 E C -1.446 174.828 176.600 -0.545 0.000 0.936 210 E CA -0.412 55.860 56.400 -0.213 0.000 0.777 210 E CB 0.990 30.732 29.700 0.069 0.000 1.108 210 E HN 0.392 nan 8.360 nan 0.000 0.401 211 F N 3.513 123.487 119.950 0.040 0.000 2.541 211 F HA 0.454 4.981 4.527 0.000 0.000 0.331 211 F C -1.923 173.878 175.800 0.002 0.000 1.057 211 F CA -2.453 55.553 58.000 0.011 0.000 0.975 211 F CB 0.943 39.947 39.000 0.006 0.000 1.246 211 F HN 0.381 nan 8.300 nan 0.000 0.484 212 P HA 0.012 nan 4.420 nan 0.000 0.265 212 P C 0.060 177.415 177.300 0.093 0.000 1.187 212 P CA 0.396 63.548 63.100 0.086 0.000 0.766 212 P CB 0.636 32.375 31.700 0.066 0.000 0.820 213 A N 3.776 126.633 122.820 0.062 0.000 1.915 213 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 213 A C 1.579 179.190 177.584 0.045 0.000 1.198 213 A CA 1.984 54.053 52.037 0.053 0.000 0.647 213 A CB -0.905 18.118 19.000 0.037 0.000 0.825 213 A HN 0.587 nan 8.150 nan 0.000 0.456 214 N N -0.603 118.119 118.700 0.035 0.000 2.203 214 N HA 0.319 5.059 4.740 -0.000 0.000 0.207 214 N C 0.162 175.683 175.510 0.018 0.000 1.130 214 N CA 0.655 53.718 53.050 0.022 0.000 0.861 214 N CB 0.232 38.728 38.487 0.015 0.000 1.005 214 N HN 0.485 nan 8.380 nan 0.000 0.507 215 A N 0.958 123.797 122.820 0.032 0.000 2.407 215 A HA 0.162 4.482 4.320 -0.000 0.000 0.248 215 A C 0.357 177.925 177.584 -0.027 0.000 1.082 215 A CA -0.295 51.753 52.037 0.018 0.000 0.785 215 A CB 0.427 19.462 19.000 0.059 0.000 1.020 215 A HN 0.221 nan 8.150 nan 0.000 0.489 216 E N 0.928 121.095 120.200 -0.055 0.000 2.452 216 E HA 0.074 4.424 4.350 -0.000 0.000 0.261 216 E C -0.677 175.809 176.600 -0.190 0.000 0.987 216 E CA 0.053 56.396 56.400 -0.094 0.000 0.926 216 E CB 0.441 30.092 29.700 -0.083 0.000 0.934 216 E HN 0.489 nan 8.360 nan 0.000 0.452 217 L N 5.822 126.919 121.223 -0.210 0.000 2.369 217 L HA 0.171 4.511 4.340 -0.000 0.000 0.279 217 L C -1.485 175.164 176.870 -0.369 0.000 1.108 217 L CA -1.542 53.084 54.840 -0.356 0.000 0.852 217 L CB 0.134 42.053 42.059 -0.232 0.000 1.169 217 L HN 0.402 nan 8.230 nan 0.000 0.452 218 P HA 0.179 nan 4.420 nan 0.000 0.289 218 P C -1.165 175.949 177.300 -0.310 0.000 1.299 218 P CA -0.579 62.307 63.100 -0.356 0.000 0.766 218 P CB 0.949 32.430 31.700 -0.365 0.000 1.226 219 Q N -0.460 119.229 119.800 -0.185 0.000 2.301 219 Q HA 0.537 4.877 4.340 -0.000 0.000 0.267 219 Q C -1.306 174.525 176.000 -0.281 0.000 1.035 219 Q CA -0.942 54.733 55.803 -0.214 0.000 0.856 219 Q CB 1.479 30.175 28.738 -0.070 0.000 1.337 219 Q HN 0.335 nan 8.270 nan 0.000 0.450 220 V N 1.908 121.510 119.914 -0.520 0.000 2.604 220 V HA 0.721 4.841 4.120 -0.000 0.000 0.305 220 V C -1.591 174.097 176.094 -0.676 0.000 1.043 220 V CA -0.327 61.671 62.300 -0.504 0.000 0.888 220 V CB 1.112 32.488 31.823 -0.746 0.000 0.995 220 V HN 0.813 nan 8.190 nan 0.000 0.429 224 S N 3.753 119.339 115.700 -0.189 0.000 2.624 224 S HA 0.586 5.056 4.470 -0.000 0.000 0.263 224 S C 1.577 176.110 174.600 -0.111 0.000 1.287 224 S CA 0.569 58.678 58.200 -0.152 0.000 0.990 224 S CB 1.532 64.679 63.200 -0.089 0.000 0.950 224 S HN 0.786 nan 8.310 nan 0.000 0.561 225 A N 1.639 124.421 122.820 -0.063 0.000 2.139 225 A HA -0.063 4.257 4.320 -0.000 0.000 0.221 225 A C 2.264 179.839 177.584 -0.014 0.000 1.159 225 A CA 2.124 54.153 52.037 -0.014 0.000 0.662 225 A CB -1.258 17.759 19.000 0.029 0.000 0.796 225 A HN 1.245 nan 8.150 nan 0.000 0.463 226 S N -2.692 112.993 115.700 -0.026 0.000 2.528 226 S HA 0.377 4.847 4.470 -0.000 0.000 0.219 226 S C 1.492 176.077 174.600 -0.024 0.000 0.985 226 S CA 1.072 59.261 58.200 -0.018 0.000 0.914 226 S CB -0.052 63.138 63.200 -0.018 0.000 0.776 226 S HN 1.860 nan 8.310 nan 0.000 0.526 227 G N 0.918 109.695 108.800 -0.038 0.000 2.213 227 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 227 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 227 G C -0.082 174.791 174.900 -0.046 0.000 0.991 227 G CA -0.058 45.019 45.100 -0.039 0.000 0.629 227 G HN 0.553 nan 8.290 nan 0.000 0.517 228 K N 0.952 121.324 120.400 -0.048 0.000 2.130 228 K HA 0.446 4.766 4.320 -0.000 0.000 0.268 228 K C 0.115 176.681 176.600 -0.058 0.000 0.983 228 K CA -0.665 55.594 56.287 -0.047 0.000 0.893 228 K CB 1.914 34.392 32.500 -0.037 0.000 1.066 228 K HN 0.339 nan 8.250 nan 0.000 0.450 229 E N 1.443 121.610 120.200 -0.054 0.000 2.414 229 E HA 0.013 4.363 4.350 -0.000 0.000 0.263 229 E C -0.958 175.627 176.600 -0.025 0.000 1.000 229 E CA 0.485 56.857 56.400 -0.046 0.000 0.914 229 E CB 0.646 30.312 29.700 -0.056 0.000 0.948 229 E HN 0.364 nan 8.360 nan 0.000 0.444 230 T N 4.288 118.852 114.554 0.017 0.000 2.952 230 T HA 0.231 4.581 4.350 -0.000 0.000 0.305 230 T C -1.122 173.668 174.700 0.149 0.000 1.064 230 T CA -0.747 61.379 62.100 0.043 0.000 1.008 230 T CB 0.952 69.808 68.868 -0.021 0.000 1.078 230 T HN 0.406 nan 8.240 nan 0.000 0.459 231 L N 6.695 128.027 121.223 0.182 0.000 2.325 231 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 231 L C -1.879 175.018 176.870 0.045 0.000 1.089 231 L CA -1.093 53.861 54.840 0.190 0.000 0.836 231 L CB -0.104 42.076 42.059 0.202 0.000 1.184 231 L HN 0.398 nan 8.230 nan 0.000 0.444 232 P HA 0.315 nan 4.420 nan 0.000 0.297 232 P C -1.168 176.114 177.300 -0.031 0.000 1.307 232 P CA -0.652 62.448 63.100 -0.001 0.000 0.773 232 P CB 0.866 32.599 31.700 0.055 0.000 1.265 233 N N -0.585 118.098 118.700 -0.028 0.000 2.456 233 N HA 0.448 5.188 4.740 -0.000 0.000 0.296 233 N C -0.276 175.175 175.510 -0.099 0.000 1.102 233 N CA -0.139 52.881 53.050 -0.050 0.000 0.924 233 N CB 1.416 39.887 38.487 -0.025 0.000 1.186 233 N HN 0.569 nan 8.380 nan 0.000 0.492 234 S N -0.383 115.252 115.700 -0.110 0.000 2.587 234 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 234 S C -1.444 173.083 174.600 -0.122 0.000 1.154 234 S CA -0.990 57.089 58.200 -0.200 0.000 0.824 234 S CB 2.198 65.251 63.200 -0.245 0.000 1.118 234 S HN 0.685 nan 8.310 nan 0.000 0.462 235 H N -0.850 118.139 119.070 -0.136 0.000 2.928 235 H HA 0.786 5.342 4.556 -0.000 0.000 0.371 235 H C -0.538 174.741 175.328 -0.081 0.000 1.186 235 H CA -0.922 55.071 56.048 -0.091 0.000 1.134 235 H CB 1.057 30.776 29.762 -0.072 0.000 1.824 235 H HN 0.919 nan 8.280 nan 0.000 0.554 236 V N 0.438 120.371 119.914 0.033 0.000 2.644 236 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 236 V C 0.549 176.680 176.094 0.061 0.000 1.053 236 V CA -0.571 61.725 62.300 -0.006 0.000 0.987 236 V CB 0.734 32.556 31.823 -0.002 0.000 1.006 236 V HN 0.741 nan 8.190 nan 0.000 0.472 237 V N 0.643 120.569 119.914 0.020 0.000 3.001 237 V HA 1.116 5.236 4.120 -0.000 0.000 0.314 237 V C 0.237 176.349 176.094 0.030 0.000 1.099 237 V CA -0.150 62.174 62.300 0.041 0.000 0.989 237 V CB 0.955 32.791 31.823 0.022 0.000 1.040 237 V HN 2.631 nan 8.190 nan 0.000 0.434 238 G N 1.332 110.155 108.800 0.038 0.000 2.674 238 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 238 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 238 G C -0.135 174.788 174.900 0.037 0.000 1.195 238 G CA 0.061 45.186 45.100 0.041 0.000 0.776 238 G HN 1.034 nan 8.290 nan 0.000 0.654 239 E N 0.184 120.405 120.200 0.036 0.000 2.171 239 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 239 E C 1.731 178.348 176.600 0.029 0.000 0.997 239 E CA 1.404 57.823 56.400 0.030 0.000 0.810 239 E CB 0.038 29.756 29.700 0.029 0.000 0.738 239 E HN 0.420 nan 8.360 nan 0.000 0.467 240 N N 0.043 118.764 118.700 0.034 0.000 2.236 240 N HA 0.086 4.826 4.740 -0.000 0.000 0.196 240 N C -0.446 175.085 175.510 0.035 0.000 1.114 240 N CA 0.080 53.150 53.050 0.034 0.000 0.859 240 N CB 0.610 39.121 38.487 0.039 0.000 0.982 240 N HN 0.006 nan 8.380 nan 0.000 0.493 241 R N 0.315 120.836 120.500 0.035 0.000 3.422 241 R HA -0.203 4.137 4.340 -0.000 0.000 0.267 241 R C -0.086 176.241 176.300 0.044 0.000 1.074 241 R CA 1.050 57.169 56.100 0.031 0.000 0.718 241 R CB -2.459 27.851 30.300 0.017 0.000 1.157 241 R HN 0.632 nan 8.270 nan 0.000 0.440 242 N N -0.828 117.915 118.700 0.072 0.000 2.170 242 N HA 0.219 4.959 4.740 -0.000 0.000 0.222 242 N C -0.087 175.540 175.510 0.195 0.000 1.218 242 N CA -0.531 52.598 53.050 0.131 0.000 0.889 242 N CB 0.823 39.386 38.487 0.126 0.000 1.083 242 N HN 0.163 nan 8.380 nan 0.000 0.520 243 I N 1.510 122.147 120.570 0.112 0.000 2.389 243 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 243 I C -0.629 175.493 176.117 0.008 0.000 0.999 243 I CA -0.883 60.459 61.300 0.071 0.000 1.129 243 I CB 2.108 40.108 38.000 0.000 0.000 1.288 243 I HN 0.049 nan 8.210 nan 0.000 0.444 244 I N 5.918 126.510 120.570 0.037 0.000 2.297 244 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 244 I C 0.229 176.220 176.117 -0.211 0.000 1.033 244 I CA -0.248 61.006 61.300 -0.077 0.000 1.253 244 I CB 0.979 38.961 38.000 -0.031 0.000 1.396 244 I HN 0.611 nan 8.210 nan 0.000 0.476 245 E N 6.684 126.629 120.200 -0.426 0.000 2.046 245 E HA 0.330 4.680 4.350 -0.000 0.000 0.279 245 E C -1.082 175.143 176.600 -0.625 0.000 0.989 245 E CA -0.593 55.464 56.400 -0.572 0.000 0.798 245 E CB 1.038 30.318 29.700 -0.699 0.000 1.086 245 E HN 0.361 nan 8.360 nan 0.000 0.399 246 V N 4.631 124.312 119.914 -0.388 0.000 2.546 246 V HA 0.044 4.164 4.120 -0.000 0.000 0.284 246 V C 0.619 176.457 176.094 -0.427 0.000 1.050 246 V CA -0.220 61.901 62.300 -0.299 0.000 0.981 246 V CB 1.377 33.152 31.823 -0.080 0.000 0.990 246 V HN 0.775 nan 8.190 nan 0.000 0.474 247 E N 2.157 122.057 120.200 -0.499 0.000 2.379 247 E HA 0.202 4.552 4.350 -0.000 0.000 0.209 247 E C 0.232 176.716 176.600 -0.193 0.000 1.284 247 E CA 0.114 56.001 56.400 -0.855 0.000 1.333 247 E CB 0.184 29.574 29.700 -0.517 0.000 1.307 247 E HN 0.734 nan 8.360 nan 0.000 0.441 248 T N -1.282 113.323 114.554 0.085 0.000 2.700 248 T HA 0.337 4.687 4.350 -0.000 0.000 0.307 248 T C -1.932 173.036 174.700 0.448 0.000 1.580 248 T CA -0.603 61.678 62.100 0.302 0.000 0.992 248 T CB 1.710 70.711 68.868 0.221 0.000 1.577 248 T HN -0.063 nan 8.240 nan 0.000 0.496 249 V N 1.001 121.186 119.914 0.451 0.000 2.962 249 V HA 1.012 5.132 4.120 -0.000 0.000 0.313 249 V C -1.053 175.301 176.094 0.435 0.000 1.099 249 V CA 0.217 62.849 62.300 0.554 0.000 0.971 249 V CB 1.643 33.756 31.823 0.483 0.000 1.028 249 V HN 1.387 nan 8.190 nan 0.000 0.430 250 A N 3.937 126.948 122.820 0.319 0.000 2.608 250 A HA 0.627 4.947 4.320 -0.000 0.000 0.292 250 A C -0.006 177.187 177.584 -0.651 0.000 1.066 250 A CA 0.001 51.740 52.037 -0.496 0.000 0.676 250 A CB 1.666 20.192 19.000 -0.790 0.000 1.277 250 A HN 0.845 nan 8.150 nan 0.000 0.413 251 K N 0.328 120.019 120.400 -1.183 0.000 2.097 251 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 251 K C 0.529 177.012 176.600 -0.194 0.000 1.050 251 K CA 2.294 58.228 56.287 -0.587 0.000 0.938 251 K CB 0.100 32.316 32.500 -0.474 0.000 0.718 251 K HN 0.691 nan 8.250 nan 0.000 0.442 252 E N -1.616 118.388 120.200 -0.326 0.000 2.390 252 E HA 0.321 4.671 4.350 -0.000 0.000 0.277 252 E C -1.696 174.700 176.600 -0.340 0.000 0.939 252 E CA -0.855 55.472 56.400 -0.122 0.000 0.769 252 E CB 0.905 30.561 29.700 -0.073 0.000 1.251 252 E HN 0.081 nan 8.360 nan 0.000 0.450 253 W N 1.479 122.857 121.300 0.130 0.000 3.031 253 W HA 0.556 5.216 4.660 -0.000 0.000 0.337 253 W C -0.536 176.063 176.519 0.133 0.000 1.187 253 W CA -0.740 56.700 57.345 0.158 0.000 1.166 253 W CB 1.482 31.136 29.460 0.324 0.000 1.437 253 W HN 0.174 nan 8.180 nan 0.000 0.551 254 R N 1.985 122.708 120.500 0.371 0.000 2.621 254 R HA 0.589 4.929 4.340 -0.000 0.000 0.292 254 R C -1.151 175.292 176.300 0.238 0.000 0.969 254 R CA -1.008 55.253 56.100 0.268 0.000 0.887 254 R CB 1.917 32.340 30.300 0.206 0.000 1.180 254 R HN 0.539 nan 8.270 nan 0.000 0.450 255 I N 3.339 124.023 120.570 0.189 0.000 2.336 255 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 255 I C 0.231 176.425 176.117 0.128 0.000 0.991 255 I CA -0.540 60.835 61.300 0.125 0.000 1.227 255 I CB 1.214 39.320 38.000 0.176 0.000 1.366 255 I HN 0.240 nan 8.210 nan 0.000 0.466 256 R N 5.696 126.269 120.500 0.121 0.000 2.673 256 R HA 0.755 5.095 4.340 -0.000 0.000 0.281 256 R C -1.763 174.567 176.300 0.051 0.000 0.991 256 R CA -1.043 55.120 56.100 0.105 0.000 0.896 256 R CB 2.877 33.271 30.300 0.157 0.000 1.201 256 R HN 0.358 nan 8.270 nan 0.000 0.457 257 L N 1.479 122.712 121.223 0.017 0.000 2.562 257 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 257 L C 0.345 177.211 176.870 -0.007 0.000 0.949 257 L CA 0.648 55.483 54.840 -0.009 0.000 0.879 257 L CB 1.829 43.861 42.059 -0.045 0.000 1.278 257 L HN 0.865 nan 8.230 nan 0.000 0.404 258 G N 3.882 112.678 108.800 -0.007 0.000 2.634 258 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.309 258 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.309 258 G C 0.381 175.276 174.900 -0.009 0.000 1.265 258 G CA 0.600 45.694 45.100 -0.010 0.000 0.998 258 G HN 0.652 nan 8.290 nan 0.000 0.551 259 D N 1.831 122.227 120.400 -0.007 0.000 2.342 259 D HA 0.189 4.830 4.640 -0.000 0.000 0.221 259 D C 0.864 177.166 176.300 0.003 0.000 1.101 259 D CA 0.353 54.350 54.000 -0.005 0.000 0.837 259 D CB 0.101 40.898 40.800 -0.006 0.000 0.938 259 D HN 0.373 nan 8.370 nan 0.000 0.508 260 K N 0.387 120.791 120.400 0.007 0.000 2.174 260 K HA 0.474 4.794 4.320 -0.000 0.000 0.275 260 K C -0.475 176.144 176.600 0.031 0.000 1.015 260 K CA -0.542 55.756 56.287 0.018 0.000 0.933 260 K CB 3.002 35.512 32.500 0.017 0.000 1.025 260 K HN -0.204 nan 8.250 nan 0.000 0.463 261 V N 2.247 122.187 119.914 0.043 0.000 3.012 261 V HA 0.454 4.574 4.120 -0.000 0.000 0.307 261 V C -1.716 174.425 176.094 0.079 0.000 1.166 261 V CA -0.717 61.620 62.300 0.062 0.000 0.974 261 V CB 2.382 34.233 31.823 0.048 0.000 1.040 261 V HN 0.474 nan 8.190 nan 0.000 0.428 262 V N 4.944 124.924 119.914 0.110 0.000 2.569 262 V HA 0.706 4.826 4.120 -0.000 0.000 0.301 262 V C 0.538 176.726 176.094 0.157 0.000 1.044 262 V CA -0.019 62.357 62.300 0.126 0.000 0.874 262 V CB 1.743 33.654 31.823 0.148 0.000 1.002 262 V HN 1.128 nan 8.190 nan 0.000 0.424 263 G N 3.078 111.964 108.800 0.144 0.000 2.415 263 G HA2 0.557 4.517 3.960 -0.000 0.000 0.269 263 G HA3 0.557 4.517 3.960 -0.000 0.000 0.269 263 G C -0.890 174.139 174.900 0.216 0.000 1.209 263 G CA -0.248 44.954 45.100 0.171 0.000 0.835 263 G HN 0.586 nan 8.290 nan 0.000 0.534 264 V N 2.562 122.657 119.914 0.302 0.000 2.577 264 V HA 0.542 4.662 4.120 -0.000 0.000 0.303 264 V C 0.014 176.358 176.094 0.416 0.000 1.042 264 V CA -0.891 61.621 62.300 0.354 0.000 0.872 264 V CB 1.797 33.869 31.823 0.415 0.000 0.998 264 V HN 0.881 nan 8.190 nan 0.000 0.423 265 R N 3.402 124.105 120.500 0.337 0.000 2.562 265 R HA 0.476 4.816 4.340 -0.000 0.000 0.298 265 R C -0.662 175.753 176.300 0.193 0.000 0.961 265 R CA -0.641 55.614 56.100 0.259 0.000 0.881 265 R CB 1.321 31.707 30.300 0.144 0.000 1.159 265 R HN 0.721 nan 8.270 nan 0.000 0.450 266 N N 3.215 121.967 118.700 0.086 0.000 2.437 266 N HA 0.073 4.812 4.740 -0.000 0.000 0.243 266 N C -0.546 174.873 175.510 -0.153 0.000 1.041 266 N CA -0.200 52.667 53.050 -0.306 0.000 0.940 266 N CB 0.931 39.349 38.487 -0.115 0.000 1.133 266 N HN 0.579 nan 8.380 nan 0.000 0.506 267 N N 2.286 120.870 118.700 -0.193 0.000 2.521 267 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 267 N C -0.383 175.113 175.510 -0.023 0.000 1.146 267 N CA 0.381 53.395 53.050 -0.059 0.000 0.893 267 N CB -0.109 38.360 38.487 -0.030 0.000 0.975 267 N HN 0.562 nan 8.380 nan 0.000 0.451 268 N N 0.118 118.791 118.700 -0.044 0.000 2.664 268 N HA 0.039 4.779 4.740 -0.000 0.000 0.287 268 N C -1.628 173.959 175.510 0.128 0.000 1.869 268 N CA -0.494 52.583 53.050 0.045 0.000 0.832 268 N CB -0.283 38.229 38.487 0.042 0.000 1.293 268 N HN -0.117 nan 8.380 nan 0.000 0.498 269 F N 2.227 122.183 119.950 0.010 0.000 2.445 269 F HA 0.617 5.144 4.527 -0.000 0.000 0.359 269 F C -0.073 175.790 175.800 0.105 0.000 1.101 269 F CA -0.924 57.113 58.000 0.063 0.000 1.177 269 F CB 0.696 39.728 39.000 0.053 0.000 1.110 269 F HN 0.279 nan 8.300 nan 0.000 0.522 270 A N 8.619 131.266 122.820 -0.288 0.000 3.317 270 A HA 0.433 4.753 4.320 -0.000 0.000 0.307 270 A C -2.769 174.606 177.584 -0.348 0.000 1.003 270 A CA -1.319 50.552 52.037 -0.275 0.000 0.882 270 A CB -0.575 18.405 19.000 -0.034 0.000 1.136 270 A HN 0.519 nan 8.150 nan 0.000 0.488 271 P HA 0.304 nan 4.420 nan 0.000 0.268 271 P C 1.113 178.297 177.300 -0.193 0.000 1.208 271 P CA 1.879 64.760 63.100 -0.365 0.000 0.777 271 P CB 1.118 32.583 31.700 -0.392 0.000 0.875 272 G N 1.286 110.026 108.800 -0.099 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 0.124 174.958 174.900 -0.110 0.000 1.117 272 G CA -0.350 44.693 45.100 -0.095 0.000 0.657 272 G HN 0.657 nan 8.290 nan 0.000 0.512 273 R N 0.995 121.406 120.500 -0.148 0.000 2.500 273 R HA 0.591 4.931 4.340 -0.000 0.000 0.277 273 R C 1.373 177.586 176.300 -0.145 0.000 1.026 273 R CA -0.057 55.909 56.100 -0.224 0.000 1.058 273 R CB 0.213 30.235 30.300 -0.463 0.000 1.078 273 R HN 1.640 nan 8.270 nan 0.000 0.509 274 G N -0.277 108.422 108.800 -0.168 0.000 2.162 274 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 274 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 274 G C 0.376 175.265 174.900 -0.017 0.000 0.976 274 G CA 0.394 45.454 45.100 -0.066 0.000 0.655 274 G HN 0.925 nan 8.290 nan 0.000 0.533 275 A N -0.689 122.117 122.820 -0.024 0.000 2.466 275 A HA 0.666 4.986 4.320 -0.000 0.000 0.238 275 A C 0.798 178.364 177.584 -0.030 0.000 1.074 275 A CA 0.678 52.708 52.037 -0.012 0.000 0.774 275 A CB 0.734 19.730 19.000 -0.007 0.000 1.015 275 A HN 1.991 nan 8.150 nan 0.000 0.498 276 V N -1.311 118.585 119.914 -0.030 0.000 2.735 276 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 276 V C 0.194 176.275 176.094 -0.021 0.000 1.061 276 V CA -0.091 62.188 62.300 -0.036 0.000 0.913 276 V CB 1.599 33.390 31.823 -0.055 0.000 1.005 276 V HN 1.583 nan 8.190 nan 0.000 0.428 277 A N 2.318 125.128 122.820 -0.018 0.000 2.842 277 A HA 0.460 4.780 4.320 -0.000 0.000 0.298 277 A C 1.073 178.653 177.584 -0.007 0.000 1.293 277 A CA 0.426 52.458 52.037 -0.008 0.000 0.959 277 A CB -0.122 18.873 19.000 -0.009 0.000 1.119 277 A HN 0.998 nan 8.150 nan 0.000 0.564 278 T N -1.252 113.296 114.554 -0.010 0.000 3.037 278 T HA 0.334 4.684 4.350 -0.000 0.000 0.252 278 T C 1.572 176.272 174.700 -0.001 0.000 1.073 278 T CA 1.442 63.537 62.100 -0.009 0.000 1.091 278 T CB -0.056 68.801 68.868 -0.018 0.000 0.935 278 T HN 1.462 nan 8.240 nan 0.000 0.488 279 G N 1.649 110.452 108.800 0.006 0.000 2.176 279 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 279 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 279 G C 0.408 175.321 174.900 0.020 0.000 0.979 279 G CA 0.900 46.010 45.100 0.016 0.000 0.641 279 G HN 0.948 nan 8.290 nan 0.000 0.530 280 T N -4.169 110.390 114.554 0.008 0.000 2.831 280 T HA 0.807 5.157 4.350 -0.000 0.000 0.287 280 T C 1.320 176.006 174.700 -0.023 0.000 1.070 280 T CA 0.509 62.615 62.100 0.010 0.000 1.010 280 T CB 1.460 70.330 68.868 0.003 0.000 1.264 280 T HN 1.424 nan 8.240 nan 0.000 0.532 281 A N 0.528 123.329 122.820 -0.033 0.000 2.168 281 A HA 0.361 4.681 4.320 -0.000 0.000 0.215 281 A C 1.338 178.826 177.584 -0.160 0.000 1.152 281 A CA 0.837 52.768 52.037 -0.177 0.000 0.716 281 A CB -0.814 18.098 19.000 -0.146 0.000 0.794 281 A HN 0.976 nan 8.150 nan 0.000 0.465 282 S N -1.215 114.440 115.700 -0.076 0.000 2.537 282 S HA 0.543 5.013 4.470 -0.000 0.000 0.301 282 S C -2.264 172.306 174.600 -0.050 0.000 1.092 282 S CA -1.579 56.586 58.200 -0.058 0.000 1.048 282 S CB 1.555 64.740 63.200 -0.025 0.000 1.053 282 S HN 0.019 nan 8.310 nan 0.000 0.501 283 P HA 0.140 nan 4.420 nan 0.000 0.233 283 P C -0.046 177.239 177.300 -0.025 0.000 1.167 283 P CA 0.715 63.792 63.100 -0.039 0.000 0.770 283 P CB 0.122 31.798 31.700 -0.040 0.000 0.837 284 D N -1.652 118.736 120.400 -0.020 0.000 2.441 284 D HA 0.104 4.744 4.640 -0.000 0.000 0.210 284 D C 0.213 176.509 176.300 -0.008 0.000 1.102 284 D CA 0.359 54.352 54.000 -0.012 0.000 0.840 284 D CB 0.976 41.771 40.800 -0.007 0.000 0.990 284 D HN 0.019 nan 8.370 nan 0.000 0.505 285 V N 1.641 121.549 119.914 -0.009 0.000 2.628 285 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 285 V C 0.038 176.129 176.094 -0.006 0.000 1.045 285 V CA -1.025 61.272 62.300 -0.005 0.000 0.905 285 V CB 2.636 34.458 31.823 -0.002 0.000 0.997 285 V HN 0.031 nan 8.190 nan 0.000 0.436 286 R N 3.286 123.784 120.500 -0.002 0.000 2.750 286 R HA 0.706 5.046 4.340 -0.000 0.000 0.281 286 R C -0.647 175.655 176.300 0.003 0.000 0.972 286 R CA -0.939 55.160 56.100 -0.001 0.000 0.912 286 R CB 2.192 32.491 30.300 -0.003 0.000 1.187 286 R HN 0.676 nan 8.270 nan 0.000 0.464 287 R N 2.391 122.894 120.500 0.005 0.000 2.308 287 R HA 0.374 4.714 4.340 -0.000 0.000 0.305 287 R C -1.262 175.042 176.300 0.007 0.000 1.053 287 R CA -0.443 55.662 56.100 0.008 0.000 0.957 287 R CB 1.291 31.598 30.300 0.013 0.000 1.022 287 R HN 0.491 nan 8.270 nan 0.000 0.461 288 V N 4.505 124.423 119.914 0.006 0.000 2.588 288 V HA 0.190 4.310 4.120 -0.000 0.000 0.304 288 V C -0.419 175.678 176.094 0.006 0.000 1.042 288 V CA -0.787 61.517 62.300 0.005 0.000 0.877 288 V CB 1.733 33.559 31.823 0.004 0.000 0.996 288 V HN 0.768 nan 8.190 nan 0.000 0.425 289 Q N 3.690 123.494 119.800 0.006 0.000 2.323 289 Q HA 0.452 4.792 4.340 -0.000 0.000 0.257 289 Q C -0.104 175.899 176.000 0.005 0.000 1.022 289 Q CA -0.263 55.543 55.803 0.006 0.000 0.919 289 Q CB 1.169 29.910 28.738 0.006 0.000 1.220 289 Q HN 0.802 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