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_N 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 0.003 0.000 0.836 161 A CB 0.000 19.002 19.000 0.003 0.000 0.831 162 A N 0.002 122.824 122.820 0.003 0.000 1.968 162 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 162 A C 1.287 178.873 177.584 0.003 0.000 1.169 162 A CA 2.310 54.349 52.037 0.003 0.000 0.638 162 A CB -0.672 18.329 19.000 0.003 0.000 0.812 162 A HN 1.027 nan 8.150 nan 0.000 0.446 163 D N -0.372 120.030 120.400 0.003 0.000 2.234 163 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 163 D C 1.629 177.932 176.300 0.004 0.000 0.962 163 D CA 1.195 55.198 54.000 0.004 0.000 0.855 163 D CB -0.262 40.540 40.800 0.004 0.000 0.951 163 D HN 0.281 nan 8.370 nan 0.000 0.500 164 K N 0.593 120.995 120.400 0.003 0.000 2.062 164 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 164 K C 1.970 178.572 176.600 0.004 0.000 1.051 164 K CA 0.936 57.225 56.287 0.003 0.000 0.941 164 K CB -0.048 32.454 32.500 0.003 0.000 0.719 164 K HN 0.003 nan 8.250 nan 0.000 0.440 165 K N -0.009 120.393 120.400 0.004 0.000 2.147 165 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 165 K C 2.123 178.725 176.600 0.004 0.000 1.049 165 K CA 1.320 57.609 56.287 0.004 0.000 0.936 165 K CB 0.011 32.513 32.500 0.003 0.000 0.722 165 K HN 0.009 nan 8.250 nan 0.000 0.446 166 R N 0.610 121.112 120.500 0.004 0.000 2.093 166 R HA -0.010 4.330 4.340 -0.000 0.000 0.224 166 R C 2.292 178.595 176.300 0.006 0.000 1.101 166 R CA 1.075 57.178 56.100 0.005 0.000 0.979 166 R CB -0.166 30.137 30.300 0.005 0.000 0.877 166 R HN 0.295 nan 8.270 nan 0.000 0.441 167 I N 0.343 120.917 120.570 0.006 0.000 2.163 167 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 167 I C 1.290 177.411 176.117 0.007 0.000 1.081 167 I CA 1.817 63.121 61.300 0.007 0.000 1.353 167 I CB -0.432 37.571 38.000 0.006 0.000 1.054 167 I HN 0.192 nan 8.210 nan 0.000 0.407 168 T N 1.387 115.945 114.554 0.006 0.000 2.665 168 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 168 T C 1.909 176.612 174.700 0.006 0.000 1.035 168 T CA 1.586 63.689 62.100 0.005 0.000 1.151 168 T CB -0.272 68.599 68.868 0.004 0.000 0.862 168 T HN 0.440 nan 8.240 nan 0.000 0.438 169 Q N 0.711 120.515 119.800 0.006 0.000 2.096 169 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 169 Q C 2.379 178.384 176.000 0.009 0.000 0.982 169 Q CA 1.471 57.278 55.803 0.006 0.000 0.850 169 Q CB -0.191 28.550 28.738 0.004 0.000 0.901 169 Q HN 0.528 nan 8.270 nan 0.000 0.422 170 K N 0.332 120.738 120.400 0.011 0.000 2.025 170 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 170 K C 2.245 178.855 176.600 0.018 0.000 1.049 170 K CA 0.505 56.800 56.287 0.015 0.000 0.933 170 K CB -0.188 32.320 32.500 0.014 0.000 0.714 170 K HN 0.123 nan 8.250 nan 0.000 0.438 171 L N 1.487 122.718 121.223 0.014 0.000 2.013 171 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 171 L C 2.546 179.426 176.870 0.016 0.000 1.073 171 L CA 1.592 56.440 54.840 0.014 0.000 0.753 171 L CB -0.162 41.903 42.059 0.009 0.000 0.890 171 L HN 0.153 nan 8.230 nan 0.000 0.432 172 K N -0.570 119.838 120.400 0.014 0.000 2.031 172 K HA -0.245 4.075 4.320 -0.000 0.000 0.205 172 K C 2.081 178.696 176.600 0.025 0.000 1.049 172 K CA 1.311 57.606 56.287 0.014 0.000 0.939 172 K CB -0.053 32.453 32.500 0.010 0.000 0.717 172 K HN 0.209 nan 8.250 nan 0.000 0.438 173 Q N 0.097 119.912 119.800 0.025 0.000 2.449 173 Q HA -0.088 4.252 4.340 -0.000 0.000 0.214 173 Q C -0.396 175.636 176.000 0.053 0.000 0.986 173 Q CA 1.358 57.182 55.803 0.034 0.000 0.893 173 Q CB 0.136 28.890 28.738 0.026 0.000 0.940 173 Q HN 0.195 nan 8.270 nan 0.000 0.477 174 T N -0.031 114.552 114.554 0.048 0.000 3.400 174 T HA 0.640 4.990 4.350 -0.000 0.000 0.362 174 T C -0.842 173.889 174.700 0.052 0.000 1.823 174 T CA -0.040 62.097 62.100 0.062 0.000 1.374 174 T CB 0.925 69.828 68.868 0.057 0.000 1.130 174 T HN 0.114 nan 8.240 nan 0.000 0.744 175 A N 1.822 124.677 122.820 0.059 0.000 2.599 175 A HA 0.621 4.941 4.320 -0.000 0.000 0.281 175 A C -0.634 177.011 177.584 0.102 0.000 1.137 175 A CA -0.645 51.421 52.037 0.049 0.000 0.767 175 A CB 0.499 19.489 19.000 -0.015 0.000 1.266 175 A HN 0.560 nan 8.150 nan 0.000 0.420 176 F N 2.876 122.810 119.950 -0.028 0.000 2.837 176 F HA 0.583 5.110 4.527 -0.000 0.000 0.298 176 F C 0.805 176.588 175.800 -0.029 0.000 1.161 176 F CA -0.780 57.192 58.000 -0.047 0.000 1.353 176 F CB -0.195 38.802 39.000 -0.006 0.000 0.951 176 F HN 0.650 nan 8.300 nan 0.000 0.508 177 A N 0.741 123.511 122.820 -0.082 0.000 2.445 177 A HA 0.618 4.938 4.320 -0.000 0.000 0.242 177 A C 0.774 178.251 177.584 -0.178 0.000 1.075 177 A CA 0.747 52.720 52.037 -0.105 0.000 0.777 177 A CB -0.517 18.453 19.000 -0.051 0.000 1.013 177 A HN 1.198 nan 8.150 nan 0.000 0.493 178 G N -0.800 107.916 108.800 -0.140 0.000 2.357 178 G HA2 0.531 4.491 3.960 -0.000 0.000 0.643 178 G HA3 0.531 4.491 3.960 -0.000 0.000 0.643 178 G C -0.101 174.752 174.900 -0.078 0.000 1.358 178 G CA -0.228 44.813 45.100 -0.099 0.000 0.986 178 G HN 2.213 nan 8.290 nan 0.000 0.620 179 A N 0.619 123.433 122.820 -0.010 0.000 2.587 179 A HA 0.465 4.785 4.320 -0.000 0.000 0.235 179 A C 0.655 178.273 177.584 0.056 0.000 1.044 179 A CA 0.797 52.864 52.037 0.049 0.000 0.754 179 A CB 0.100 19.143 19.000 0.072 0.000 0.968 179 A HN 0.691 nan 8.150 nan 0.000 0.509 180 K N 1.257 121.640 120.400 -0.027 0.000 2.166 180 K HA 0.409 4.729 4.320 -0.000 0.000 0.245 180 K C -0.617 175.771 176.600 -0.354 0.000 0.967 180 K CA -0.777 55.359 56.287 -0.251 0.000 0.863 180 K CB 1.495 33.811 32.500 -0.308 0.000 1.107 180 K HN 0.779 nan 8.250 nan 0.000 0.436 181 N N 0.730 119.113 118.700 -0.529 0.000 2.354 181 N HA 0.233 4.973 4.740 -0.000 0.000 0.287 181 N C -1.095 174.234 175.510 -0.301 0.000 1.016 181 N CA -0.269 52.550 53.050 -0.386 0.000 0.871 181 N CB 0.628 38.847 38.487 -0.447 0.000 1.299 181 N HN 0.474 nan 8.380 nan 0.000 0.482 182 Y N 0.624 121.030 120.300 0.177 0.000 2.612 182 Y HA 0.303 4.853 4.550 -0.000 0.000 0.250 182 Y C 0.337 176.377 175.900 0.234 0.000 1.175 182 Y CA -0.381 57.864 58.100 0.242 0.000 1.205 182 Y CB 0.585 39.104 38.460 0.099 0.000 1.201 182 Y HN 0.453 nan 8.280 nan 0.000 0.532 183 Q N 1.213 121.120 119.800 0.179 0.000 3.184 183 Q HA 0.125 4.465 4.340 -0.000 0.000 0.288 183 Q C -1.343 174.592 176.000 -0.108 0.000 1.412 183 Q CA -0.027 55.803 55.803 0.046 0.000 0.991 183 Q CB -0.212 28.518 28.738 -0.013 0.000 1.688 183 Q HN 0.404 nan 8.270 nan 0.000 0.554 184 Y N -0.559 119.794 120.300 0.088 0.000 2.409 184 Y HA 0.418 4.968 4.550 -0.000 0.000 0.339 184 Y C 0.397 176.335 175.900 0.064 0.000 1.033 184 Y CA -0.967 57.173 58.100 0.067 0.000 1.094 184 Y CB 1.352 39.827 38.460 0.025 0.000 1.210 184 Y HN 0.102 nan 8.280 nan 0.000 0.456 188 E N 1.212 121.443 120.200 0.051 0.000 2.186 188 E HA 0.420 4.770 4.350 -0.000 0.000 0.255 188 E C -1.389 175.233 176.600 0.037 0.000 0.881 188 E CA -0.228 56.198 56.400 0.043 0.000 0.752 188 E CB 1.573 31.295 29.700 0.035 0.000 1.176 188 E HN 0.688 nan 8.360 nan 0.000 0.421 189 Q N 4.136 123.959 119.800 0.038 0.000 2.292 189 Q HA 0.308 4.648 4.340 -0.000 0.000 0.270 189 Q C -1.866 174.151 176.000 0.029 0.000 1.024 189 Q CA -1.855 53.967 55.803 0.031 0.000 0.768 189 Q CB 2.287 31.045 28.738 0.033 0.000 1.250 189 Q HN 0.146 nan 8.270 nan 0.000 0.447 190 P HA -0.222 nan 4.420 nan 0.000 0.216 190 P C -0.420 176.892 177.300 0.020 0.000 1.150 190 P CA 1.278 64.390 63.100 0.020 0.000 0.843 190 P CB 0.322 32.031 31.700 0.016 0.000 0.787 194 S N 1.657 117.380 115.700 0.039 0.000 2.547 194 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 194 S C 1.640 176.265 174.600 0.041 0.000 0.980 194 S CA 1.050 59.270 58.200 0.033 0.000 0.941 194 S CB -0.434 62.775 63.200 0.015 0.000 0.763 194 S HN 0.527 nan 8.310 nan 0.000 0.532 195 I N -3.007 117.602 120.570 0.066 0.000 4.225 195 I HA 0.385 4.555 4.170 -0.000 0.000 0.327 195 I C -0.036 176.220 176.117 0.232 0.000 1.422 195 I CA -0.791 60.562 61.300 0.087 0.000 1.150 195 I CB -0.014 38.000 38.000 0.025 0.000 1.192 195 I HN -0.035 nan 8.210 nan 0.000 0.440 196 Q N 3.836 123.749 119.800 0.188 0.000 2.395 196 Q HA 0.255 4.595 4.340 -0.000 0.000 0.271 196 Q C -2.167 173.962 176.000 0.216 0.000 1.026 196 Q CA -1.262 54.651 55.803 0.184 0.000 0.900 196 Q CB 0.445 29.238 28.738 0.092 0.000 1.266 196 Q HN 0.232 nan 8.270 nan 0.000 0.430 197 P HA 0.081 nan 4.420 nan 0.000 0.287 197 P C -0.181 176.980 177.300 -0.232 0.000 1.270 197 P CA -0.307 62.599 63.100 -0.324 0.000 0.844 197 P CB 1.232 32.663 31.700 -0.447 0.000 1.068 198 V N 1.089 120.823 119.914 -0.300 0.000 2.500 198 V HA 0.002 4.122 4.120 -0.000 0.000 0.243 198 V C 0.499 176.240 176.094 -0.589 0.000 1.039 198 V CA 1.476 63.547 62.300 -0.382 0.000 1.053 198 V CB -1.056 30.549 31.823 -0.364 0.000 0.695 198 V HN 0.632 nan 8.190 nan 0.000 0.463 199 H N -2.264 116.706 119.070 -0.167 0.000 2.851 199 H HA 0.700 5.256 4.556 -0.000 0.000 0.372 199 H C -1.227 174.029 175.328 -0.120 0.000 1.158 199 H CA -0.623 55.350 56.048 -0.126 0.000 1.159 199 H CB 2.352 31.991 29.762 -0.204 0.000 1.757 199 H HN -0.059 nan 8.280 nan 0.000 0.546 200 V N 2.617 122.505 119.914 -0.043 0.000 2.638 200 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 200 V C -1.199 174.730 176.094 -0.276 0.000 1.052 200 V CA -0.756 61.232 62.300 -0.520 0.000 0.885 200 V CB 1.018 32.172 31.823 -1.114 0.000 0.999 200 V HN 0.916 nan 8.190 nan 0.000 0.424 201 W N 3.884 124.765 121.300 -0.698 0.000 2.989 201 W HA 0.798 5.458 4.660 -0.000 0.000 0.344 201 W C -1.689 174.745 176.519 -0.143 0.000 1.233 201 W CA -0.716 56.448 57.345 -0.302 0.000 1.187 201 W CB 1.268 30.701 29.460 -0.045 0.000 1.443 201 W HN 0.678 nan 8.180 nan 0.000 0.573 202 D N -0.998 119.391 120.400 -0.019 0.000 2.664 202 D HA 0.331 4.971 4.640 -0.000 0.000 0.292 202 D C -0.677 175.448 176.300 -0.292 0.000 1.214 202 D CA -0.750 53.208 54.000 -0.071 0.000 0.932 202 D CB 1.505 42.305 40.800 0.000 0.000 1.420 202 D HN 0.339 nan 8.370 nan 0.000 0.471 203 N N -1.604 116.910 118.700 -0.310 0.000 2.205 203 N HA 0.085 4.824 4.740 -0.000 0.000 0.201 203 N C -0.464 174.982 175.510 -0.107 0.000 1.128 203 N CA -0.338 52.455 53.050 -0.428 0.000 0.867 203 N CB -0.335 37.958 38.487 -0.323 0.000 0.996 203 N HN 0.578 nan 8.380 nan 0.000 0.503 204 Y N -1.274 119.015 120.300 -0.018 0.000 4.899 204 Y HA -0.382 4.168 4.550 -0.000 0.000 0.241 204 Y C 1.583 177.524 175.900 0.069 0.000 0.976 204 Y CA 1.256 59.373 58.100 0.028 0.000 1.952 204 Y CB -1.174 37.265 38.460 -0.035 0.000 1.496 204 Y HN 0.133 nan 8.280 nan 0.000 0.545 205 R N -1.635 118.968 120.500 0.172 0.000 2.610 205 R HA 0.357 4.697 4.340 -0.000 0.000 0.171 205 R C 0.067 176.683 176.300 0.527 0.000 0.892 205 R CA 0.112 56.346 56.100 0.223 0.000 1.086 205 R CB 0.498 30.784 30.300 -0.023 0.000 1.320 205 R HN 0.091 nan 8.270 nan 0.000 0.582 206 F N 0.853 120.904 119.950 0.169 0.000 2.523 206 F HA 0.430 4.957 4.527 -0.000 0.000 0.329 206 F C -0.122 175.746 175.800 0.114 0.000 1.061 206 F CA -1.034 57.061 58.000 0.158 0.000 0.967 206 F CB 2.409 41.518 39.000 0.182 0.000 1.218 206 F HN -0.151 nan 8.300 nan 0.000 0.480 207 T N 2.050 116.662 114.554 0.097 0.000 2.824 207 T HA 0.420 4.770 4.350 -0.000 0.000 0.282 207 T C -0.511 173.893 174.700 -0.493 0.000 0.993 207 T CA -0.801 61.174 62.100 -0.209 0.000 0.967 207 T CB 1.585 70.280 68.868 -0.289 0.000 0.960 207 T HN 0.424 nan 8.240 nan 0.000 0.441 208 R N 1.599 121.592 120.500 -0.845 0.000 2.393 208 R HA 0.554 4.894 4.340 -0.000 0.000 0.310 208 R C -1.229 174.563 176.300 -0.848 0.000 0.968 208 R CA -0.607 54.919 56.100 -0.956 0.000 0.867 208 R CB 1.058 30.339 30.300 -1.697 0.000 1.124 208 R HN 0.458 nan 8.270 nan 0.000 0.450 209 F N 1.314 120.941 119.950 -0.538 0.000 2.427 209 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 209 F C 0.354 175.894 175.800 -0.433 0.000 1.125 209 F CA -0.665 57.050 58.000 -0.475 0.000 0.989 209 F CB 1.689 40.450 39.000 -0.400 0.000 1.165 209 F HN 0.396 nan 8.300 nan 0.000 0.442 210 E N 4.141 124.170 120.200 -0.286 0.000 2.158 210 E HA 0.535 4.885 4.350 -0.000 0.000 0.271 210 E C -1.563 174.759 176.600 -0.463 0.000 0.911 210 E CA -0.430 55.879 56.400 -0.152 0.000 0.767 210 E CB 1.046 30.872 29.700 0.209 0.000 1.120 210 E HN 0.407 nan 8.360 nan 0.000 0.405 211 F N 3.432 123.421 119.950 0.066 0.000 2.541 211 F HA 0.472 4.999 4.527 -0.000 0.000 0.331 211 F C -1.915 173.896 175.800 0.019 0.000 1.057 211 F CA -2.445 55.573 58.000 0.029 0.000 0.975 211 F CB 0.907 39.916 39.000 0.015 0.000 1.246 211 F HN 0.377 nan 8.300 nan 0.000 0.484 212 P HA 0.028 nan 4.420 nan 0.000 0.267 212 P C 0.071 177.432 177.300 0.101 0.000 1.200 212 P CA 0.351 63.511 63.100 0.099 0.000 0.772 212 P CB 0.658 32.403 31.700 0.075 0.000 0.855 213 A N 3.700 126.562 122.820 0.070 0.000 1.915 213 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 213 A C 1.547 179.161 177.584 0.049 0.000 1.198 213 A CA 1.986 54.059 52.037 0.060 0.000 0.647 213 A CB -0.935 18.090 19.000 0.042 0.000 0.825 213 A HN 0.598 nan 8.150 nan 0.000 0.456 214 N N -0.564 118.160 118.700 0.039 0.000 2.214 214 N HA 0.332 5.072 4.740 -0.000 0.000 0.214 214 N C 0.165 175.686 175.510 0.019 0.000 1.132 214 N CA 0.648 53.713 53.050 0.024 0.000 0.856 214 N CB 0.267 38.764 38.487 0.016 0.000 1.020 214 N HN 0.497 nan 8.380 nan 0.000 0.509 215 A N 0.899 123.739 122.820 0.033 0.000 2.351 215 A HA 0.180 4.500 4.320 -0.000 0.000 0.257 215 A C 0.360 177.926 177.584 -0.031 0.000 1.087 215 A CA -0.300 51.746 52.037 0.015 0.000 0.798 215 A CB 0.504 19.536 19.000 0.054 0.000 1.033 215 A HN 0.212 nan 8.150 nan 0.000 0.488 216 E N 0.736 120.900 120.200 -0.060 0.000 2.415 216 E HA 0.084 4.433 4.350 -0.000 0.000 0.263 216 E C -0.683 175.797 176.600 -0.201 0.000 0.995 216 E CA 0.025 56.365 56.400 -0.100 0.000 0.915 216 E CB 0.471 30.119 29.700 -0.087 0.000 0.951 216 E HN 0.469 nan 8.360 nan 0.000 0.449 217 L N 6.165 127.256 121.223 -0.219 0.000 2.369 217 L HA 0.176 4.516 4.340 -0.000 0.000 0.279 217 L C -1.485 175.160 176.870 -0.375 0.000 1.108 217 L CA -1.484 53.137 54.840 -0.364 0.000 0.852 217 L CB 0.200 42.121 42.059 -0.230 0.000 1.169 217 L HN 0.407 nan 8.230 nan 0.000 0.452 218 P HA 0.189 nan 4.420 nan 0.000 0.293 218 P C -1.184 175.935 177.300 -0.302 0.000 1.304 218 P CA -0.594 62.293 63.100 -0.354 0.000 0.767 218 P CB 1.090 32.568 31.700 -0.370 0.000 1.247 219 Q N -0.444 119.255 119.800 -0.168 0.000 2.301 219 Q HA 0.536 4.876 4.340 -0.000 0.000 0.267 219 Q C -1.317 174.543 176.000 -0.234 0.000 1.035 219 Q CA -0.942 54.753 55.803 -0.179 0.000 0.856 219 Q CB 1.457 30.178 28.738 -0.029 0.000 1.337 219 Q HN 0.326 nan 8.270 nan 0.000 0.450 220 V N 2.374 121.993 119.914 -0.493 0.000 2.604 220 V HA 0.729 4.849 4.120 -0.000 0.000 0.305 220 V C -1.670 174.023 176.094 -0.669 0.000 1.043 220 V CA -0.292 61.716 62.300 -0.487 0.000 0.888 220 V CB 1.199 32.578 31.823 -0.740 0.000 0.995 220 V HN 0.823 nan 8.190 nan 0.000 0.429 224 S N 3.675 119.259 115.700 -0.193 0.000 2.596 224 S HA 0.508 4.978 4.470 -0.000 0.000 0.260 224 S C 1.648 176.179 174.600 -0.115 0.000 1.336 224 S CA 0.664 58.773 58.200 -0.152 0.000 0.993 224 S CB 1.384 64.532 63.200 -0.087 0.000 0.923 224 S HN 0.792 nan 8.310 nan 0.000 0.567 225 A N 1.909 124.690 122.820 -0.066 0.000 2.032 225 A HA -0.096 4.224 4.320 -0.000 0.000 0.221 225 A C 2.384 179.957 177.584 -0.017 0.000 1.165 225 A CA 2.347 54.373 52.037 -0.017 0.000 0.645 225 A CB -1.451 17.566 19.000 0.029 0.000 0.807 225 A HN 1.330 nan 8.150 nan 0.000 0.453 226 S N -2.290 113.395 115.700 -0.026 0.000 2.522 226 S HA 0.326 4.796 4.470 -0.000 0.000 0.227 226 S C 1.569 176.154 174.600 -0.025 0.000 0.986 226 S CA 1.192 59.381 58.200 -0.019 0.000 0.929 226 S CB -0.274 62.915 63.200 -0.018 0.000 0.769 226 S HN 1.950 nan 8.310 nan 0.000 0.529 227 G N 0.802 109.578 108.800 -0.041 0.000 2.213 227 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 227 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 227 G C -0.056 174.816 174.900 -0.047 0.000 0.991 227 G CA 0.049 45.123 45.100 -0.042 0.000 0.629 227 G HN 0.578 nan 8.290 nan 0.000 0.517 228 K N 1.014 121.386 120.400 -0.047 0.000 2.143 228 K HA 0.428 4.748 4.320 -0.000 0.000 0.272 228 K C 0.207 176.775 176.600 -0.054 0.000 1.001 228 K CA -0.609 55.652 56.287 -0.044 0.000 0.915 228 K CB 1.753 34.233 32.500 -0.033 0.000 1.047 228 K HN 0.368 nan 8.250 nan 0.000 0.458 229 E N 1.542 121.713 120.200 -0.047 0.000 2.384 229 E HA 0.019 4.369 4.350 -0.000 0.000 0.266 229 E C -0.946 175.648 176.600 -0.009 0.000 1.012 229 E CA 0.422 56.800 56.400 -0.036 0.000 0.901 229 E CB 0.678 30.353 29.700 -0.042 0.000 0.967 229 E HN 0.375 nan 8.360 nan 0.000 0.435 230 T N 4.092 118.666 114.554 0.034 0.000 2.916 230 T HA 0.249 4.599 4.350 -0.000 0.000 0.305 230 T C -1.165 173.631 174.700 0.160 0.000 1.119 230 T CA -0.745 61.388 62.100 0.056 0.000 1.008 230 T CB 0.991 69.851 68.868 -0.014 0.000 1.129 230 T HN 0.419 nan 8.240 nan 0.000 0.480 231 L N 6.308 127.635 121.223 0.173 0.000 2.325 231 L HA 0.504 4.843 4.340 -0.000 0.000 0.284 231 L C -1.919 174.966 176.870 0.026 0.000 1.089 231 L CA -1.071 53.862 54.840 0.155 0.000 0.836 231 L CB -0.013 42.153 42.059 0.179 0.000 1.184 231 L HN 0.413 nan 8.230 nan 0.000 0.444 232 P HA 0.362 nan 4.420 nan 0.000 0.301 232 P C -1.263 176.011 177.300 -0.043 0.000 1.309 232 P CA -0.715 62.377 63.100 -0.013 0.000 0.782 232 P CB 1.063 32.789 31.700 0.042 0.000 1.282 233 N N -0.514 118.163 118.700 -0.038 0.000 2.405 233 N HA 0.463 5.203 4.740 -0.000 0.000 0.299 233 N C -0.411 175.035 175.510 -0.107 0.000 1.075 233 N CA -0.146 52.870 53.050 -0.057 0.000 0.884 233 N CB 1.536 40.004 38.487 -0.031 0.000 1.194 233 N HN 0.569 nan 8.380 nan 0.000 0.491 234 S N -0.243 115.389 115.700 -0.115 0.000 2.567 234 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 234 S C -1.472 173.041 174.600 -0.145 0.000 1.152 234 S CA -0.997 57.074 58.200 -0.215 0.000 0.835 234 S CB 2.057 65.105 63.200 -0.253 0.000 1.115 234 S HN 0.667 nan 8.310 nan 0.000 0.459 235 H N -0.653 118.331 119.070 -0.144 0.000 2.928 235 H HA 0.792 5.348 4.556 -0.000 0.000 0.371 235 H C -0.446 174.830 175.328 -0.087 0.000 1.186 235 H CA -0.920 55.071 56.048 -0.096 0.000 1.134 235 H CB 1.090 30.808 29.762 -0.074 0.000 1.824 235 H HN 0.926 nan 8.280 nan 0.000 0.554 236 V N 0.474 120.404 119.914 0.026 0.000 2.567 236 V HA 0.616 4.736 4.120 -0.000 0.000 0.289 236 V C 0.569 176.700 176.094 0.062 0.000 1.049 236 V CA -0.533 61.763 62.300 -0.007 0.000 0.969 236 V CB 0.689 32.511 31.823 -0.001 0.000 0.995 236 V HN 0.741 nan 8.190 nan 0.000 0.471 237 V N 0.925 120.851 119.914 0.019 0.000 3.046 237 V HA 1.116 5.236 4.120 -0.000 0.000 0.316 237 V C 0.323 176.437 176.094 0.033 0.000 1.104 237 V CA -0.188 62.138 62.300 0.043 0.000 1.006 237 V CB 0.929 32.766 31.823 0.023 0.000 1.058 237 V HN 2.669 nan 8.190 nan 0.000 0.440 238 G N 0.971 109.797 108.800 0.043 0.000 2.675 238 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 238 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 238 G C -0.078 174.847 174.900 0.042 0.000 1.215 238 G CA 0.159 45.288 45.100 0.048 0.000 0.777 238 G HN 1.057 nan 8.290 nan 0.000 0.638 239 E N 0.162 120.386 120.200 0.041 0.000 2.160 239 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 239 E C 1.756 178.375 176.600 0.032 0.000 0.991 239 E CA 1.312 57.732 56.400 0.034 0.000 0.810 239 E CB 0.011 29.730 29.700 0.033 0.000 0.742 239 E HN 0.425 nan 8.360 nan 0.000 0.466 240 N N 0.232 118.955 118.700 0.039 0.000 2.280 240 N HA 0.074 4.814 4.740 -0.000 0.000 0.192 240 N C -0.386 175.148 175.510 0.039 0.000 1.109 240 N CA 0.086 53.159 53.050 0.038 0.000 0.855 240 N CB 0.541 39.055 38.487 0.045 0.000 0.974 240 N HN 0.012 nan 8.380 nan 0.000 0.482 241 R N 0.300 120.823 120.500 0.039 0.000 3.516 241 R HA -0.208 4.132 4.340 -0.000 0.000 0.271 241 R C -0.106 176.223 176.300 0.048 0.000 1.098 241 R CA 1.061 57.181 56.100 0.033 0.000 0.732 241 R CB -2.423 27.888 30.300 0.018 0.000 1.152 241 R HN 0.639 nan 8.270 nan 0.000 0.455 242 N N -0.705 118.042 118.700 0.078 0.000 2.177 242 N HA 0.220 4.960 4.740 -0.000 0.000 0.218 242 N C -0.098 175.532 175.510 0.200 0.000 1.182 242 N CA -0.504 52.629 53.050 0.139 0.000 0.882 242 N CB 0.801 39.371 38.487 0.138 0.000 1.052 242 N HN 0.162 nan 8.380 nan 0.000 0.519 243 I N 1.504 122.143 120.570 0.115 0.000 2.418 243 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 243 I C -0.664 175.450 176.117 -0.005 0.000 1.008 243 I CA -0.864 60.475 61.300 0.065 0.000 1.104 243 I CB 2.077 40.075 38.000 -0.003 0.000 1.264 243 I HN 0.055 nan 8.210 nan 0.000 0.438 244 I N 5.954 126.536 120.570 0.020 0.000 2.304 244 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 244 I C 0.268 176.241 176.117 -0.241 0.000 1.018 244 I CA -0.227 61.016 61.300 -0.094 0.000 1.260 244 I CB 0.949 38.922 38.000 -0.045 0.000 1.390 244 I HN 0.601 nan 8.210 nan 0.000 0.475 245 E N 6.694 126.629 120.200 -0.442 0.000 2.046 245 E HA 0.340 4.690 4.350 -0.000 0.000 0.279 245 E C -1.120 175.094 176.600 -0.644 0.000 0.989 245 E CA -0.594 55.450 56.400 -0.594 0.000 0.798 245 E CB 1.028 30.300 29.700 -0.712 0.000 1.086 245 E HN 0.369 nan 8.360 nan 0.000 0.399 246 V N 4.621 124.283 119.914 -0.419 0.000 2.546 246 V HA 0.064 4.184 4.120 -0.000 0.000 0.284 246 V C 0.571 176.389 176.094 -0.460 0.000 1.050 246 V CA -0.291 61.817 62.300 -0.320 0.000 0.981 246 V CB 1.411 33.182 31.823 -0.087 0.000 0.990 246 V HN 0.771 nan 8.190 nan 0.000 0.474 247 E N 2.242 122.122 120.200 -0.535 0.000 2.330 247 E HA 0.241 4.591 4.350 -0.000 0.000 0.210 247 E C 0.160 176.632 176.600 -0.212 0.000 1.256 247 E CA 0.089 55.923 56.400 -0.943 0.000 1.346 247 E CB 0.229 29.589 29.700 -0.567 0.000 1.308 247 E HN 0.732 nan 8.360 nan 0.000 0.441 248 T N -1.097 113.502 114.554 0.076 0.000 2.722 248 T HA 0.314 4.664 4.350 -0.000 0.000 0.314 248 T C -1.903 173.061 174.700 0.440 0.000 1.675 248 T CA -0.576 61.697 62.100 0.289 0.000 1.003 248 T CB 1.789 70.782 68.868 0.208 0.000 1.602 248 T HN -0.046 nan 8.240 nan 0.000 0.496 249 V N 0.945 121.131 119.914 0.453 0.000 3.007 249 V HA 1.017 5.137 4.120 -0.000 0.000 0.311 249 V C -1.099 175.289 176.094 0.489 0.000 1.120 249 V CA 0.209 62.847 62.300 0.565 0.000 0.980 249 V CB 1.727 33.836 31.823 0.477 0.000 1.033 249 V HN 1.381 nan 8.190 nan 0.000 0.429 250 A N 3.719 126.785 122.820 0.410 0.000 2.608 250 A HA 0.629 4.949 4.320 -0.000 0.000 0.292 250 A C 0.001 177.203 177.584 -0.637 0.000 1.066 250 A CA 0.015 51.813 52.037 -0.398 0.000 0.676 250 A CB 1.622 20.165 19.000 -0.762 0.000 1.277 250 A HN 0.820 nan 8.150 nan 0.000 0.413 251 K N 0.267 119.913 120.400 -1.257 0.000 2.097 251 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 251 K C 0.567 177.027 176.600 -0.232 0.000 1.049 251 K CA 2.373 58.260 56.287 -0.666 0.000 0.933 251 K CB 0.076 32.241 32.500 -0.559 0.000 0.717 251 K HN 0.697 nan 8.250 nan 0.000 0.442 252 E N -1.878 118.113 120.200 -0.349 0.000 2.390 252 E HA 0.343 4.692 4.350 -0.000 0.000 0.277 252 E C -1.676 174.704 176.600 -0.367 0.000 0.939 252 E CA -0.873 55.447 56.400 -0.134 0.000 0.769 252 E CB 0.931 30.582 29.700 -0.081 0.000 1.251 252 E HN 0.077 nan 8.360 nan 0.000 0.450 253 W N 1.127 122.507 121.300 0.133 0.000 3.083 253 W HA 0.553 5.212 4.660 -0.000 0.000 0.333 253 W C -0.577 176.024 176.519 0.137 0.000 1.217 253 W CA -0.734 56.708 57.345 0.162 0.000 1.170 253 W CB 1.400 31.057 29.460 0.328 0.000 1.437 253 W HN 0.177 nan 8.180 nan 0.000 0.557 254 R N 1.775 122.504 120.500 0.382 0.000 2.686 254 R HA 0.633 4.973 4.340 -0.000 0.000 0.286 254 R C -1.196 175.249 176.300 0.242 0.000 0.969 254 R CA -1.065 55.198 56.100 0.272 0.000 0.898 254 R CB 1.922 32.347 30.300 0.208 0.000 1.183 254 R HN 0.541 nan 8.270 nan 0.000 0.456 255 I N 3.050 123.733 120.570 0.188 0.000 2.378 255 I HA 0.472 4.641 4.170 -0.000 0.000 0.291 255 I C 0.170 176.364 176.117 0.127 0.000 0.992 255 I CA -0.581 60.794 61.300 0.125 0.000 1.154 255 I CB 1.458 39.561 38.000 0.172 0.000 1.315 255 I HN 0.224 nan 8.210 nan 0.000 0.448 256 R N 5.598 126.172 120.500 0.123 0.000 2.673 256 R HA 0.776 5.116 4.340 -0.000 0.000 0.281 256 R C -1.772 174.555 176.300 0.046 0.000 0.991 256 R CA -1.077 55.082 56.100 0.099 0.000 0.896 256 R CB 2.880 33.258 30.300 0.131 0.000 1.201 256 R HN 0.342 nan 8.270 nan 0.000 0.457 257 L N 1.480 122.710 121.223 0.013 0.000 2.639 257 L HA 0.431 4.771 4.340 -0.000 0.000 0.264 257 L C 0.262 177.125 176.870 -0.012 0.000 0.948 257 L CA 0.695 55.528 54.840 -0.013 0.000 0.912 257 L CB 1.723 43.753 42.059 -0.048 0.000 1.294 257 L HN 0.872 nan 8.230 nan 0.000 0.412 258 G N 3.907 112.700 108.800 -0.013 0.000 2.611 258 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.301 258 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.301 258 G C 0.333 175.224 174.900 -0.014 0.000 1.233 258 G CA 0.552 45.643 45.100 -0.015 0.000 0.993 258 G HN 0.629 nan 8.290 nan 0.000 0.553 259 D N 1.848 122.241 120.400 -0.011 0.000 2.358 259 D HA 0.209 4.849 4.640 -0.000 0.000 0.224 259 D C 0.790 177.089 176.300 -0.001 0.000 1.123 259 D CA 0.333 54.328 54.000 -0.009 0.000 0.833 259 D CB 0.130 40.925 40.800 -0.009 0.000 0.946 259 D HN 0.365 nan 8.370 nan 0.000 0.505 260 K N 0.420 120.822 120.400 0.004 0.000 2.143 260 K HA 0.502 4.821 4.320 -0.000 0.000 0.272 260 K C -0.523 176.092 176.600 0.026 0.000 1.001 260 K CA -0.617 55.679 56.287 0.015 0.000 0.915 260 K CB 3.100 35.609 32.500 0.014 0.000 1.047 260 K HN -0.198 nan 8.250 nan 0.000 0.458 261 V N 2.229 122.167 119.914 0.039 0.000 3.012 261 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 261 V C -1.671 174.469 176.094 0.077 0.000 1.166 261 V CA -0.716 61.618 62.300 0.057 0.000 0.974 261 V CB 2.349 34.198 31.823 0.043 0.000 1.040 261 V HN 0.473 nan 8.190 nan 0.000 0.428 262 V N 4.951 124.930 119.914 0.107 0.000 2.577 262 V HA 0.733 4.853 4.120 -0.000 0.000 0.303 262 V C 0.582 176.770 176.094 0.156 0.000 1.042 262 V CA -0.014 62.361 62.300 0.125 0.000 0.872 262 V CB 1.756 33.667 31.823 0.146 0.000 0.998 262 V HN 1.127 nan 8.190 nan 0.000 0.423 263 G N 3.007 111.893 108.800 0.144 0.000 2.372 263 G HA2 0.563 4.523 3.960 -0.000 0.000 0.283 263 G HA3 0.563 4.523 3.960 -0.000 0.000 0.283 263 G C -0.936 174.094 174.900 0.217 0.000 1.177 263 G CA -0.269 44.933 45.100 0.170 0.000 0.842 263 G HN 0.575 nan 8.290 nan 0.000 0.503 264 V N 2.548 122.645 119.914 0.305 0.000 2.577 264 V HA 0.549 4.669 4.120 -0.000 0.000 0.303 264 V C 0.013 176.358 176.094 0.419 0.000 1.042 264 V CA -0.887 61.628 62.300 0.357 0.000 0.872 264 V CB 1.807 33.881 31.823 0.419 0.000 0.998 264 V HN 0.874 nan 8.190 nan 0.000 0.423 265 R N 3.407 124.111 120.500 0.339 0.000 2.562 265 R HA 0.489 4.829 4.340 -0.000 0.000 0.298 265 R C -0.717 175.687 176.300 0.175 0.000 0.961 265 R CA -0.634 55.618 56.100 0.253 0.000 0.881 265 R CB 1.351 31.733 30.300 0.137 0.000 1.159 265 R HN 0.728 nan 8.270 nan 0.000 0.450 266 N N 3.104 121.838 118.700 0.056 0.000 2.439 266 N HA 0.097 4.837 4.740 -0.000 0.000 0.249 266 N C -0.647 174.755 175.510 -0.180 0.000 1.003 266 N CA -0.258 52.577 53.050 -0.358 0.000 0.942 266 N CB 1.035 39.435 38.487 -0.145 0.000 1.115 266 N HN 0.580 nan 8.380 nan 0.000 0.505 267 N N 2.311 120.881 118.700 -0.216 0.000 2.398 267 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 267 N C -0.461 175.033 175.510 -0.026 0.000 1.122 267 N CA 0.288 53.298 53.050 -0.066 0.000 0.866 267 N CB -0.110 38.355 38.487 -0.036 0.000 0.970 267 N HN 0.570 nan 8.380 nan 0.000 0.462 268 N N 0.186 118.859 118.700 -0.045 0.000 2.687 268 N HA 0.046 4.786 4.740 -0.000 0.000 0.275 268 N C -1.621 173.973 175.510 0.140 0.000 1.789 268 N CA -0.487 52.593 53.050 0.052 0.000 0.806 268 N CB -0.294 38.225 38.487 0.054 0.000 1.256 268 N HN -0.124 nan 8.380 nan 0.000 0.500 269 F N 2.233 122.191 119.950 0.014 0.000 2.445 269 F HA 0.607 5.134 4.527 -0.000 0.000 0.359 269 F C -0.006 175.857 175.800 0.104 0.000 1.101 269 F CA -0.824 57.215 58.000 0.065 0.000 1.177 269 F CB 0.754 39.783 39.000 0.049 0.000 1.110 269 F HN 0.298 nan 8.300 nan 0.000 0.522 270 A N 8.482 131.136 122.820 -0.276 0.000 3.370 270 A HA 0.413 4.733 4.320 -0.000 0.000 0.295 270 A C -2.765 174.613 177.584 -0.344 0.000 1.030 270 A CA -1.259 50.622 52.037 -0.260 0.000 0.883 270 A CB -0.589 18.385 19.000 -0.042 0.000 1.191 270 A HN 0.514 nan 8.150 nan 0.000 0.507 271 P HA 0.263 nan 4.420 nan 0.000 0.267 271 P C 1.127 178.307 177.300 -0.200 0.000 1.201 271 P CA 2.000 64.869 63.100 -0.385 0.000 0.775 271 P CB 1.026 32.482 31.700 -0.407 0.000 0.854 272 G N 1.440 110.175 108.800 -0.107 0.000 2.399 272 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 272 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 272 G C 0.142 174.974 174.900 -0.114 0.000 1.096 272 G CA -0.364 44.677 45.100 -0.099 0.000 0.650 272 G HN 0.644 nan 8.290 nan 0.000 0.512 273 R N 0.976 121.383 120.500 -0.155 0.000 2.500 273 R HA 0.584 4.924 4.340 -0.000 0.000 0.275 273 R C 1.382 177.596 176.300 -0.143 0.000 1.051 273 R CA -0.001 55.962 56.100 -0.228 0.000 1.088 273 R CB 0.176 30.191 30.300 -0.475 0.000 1.063 273 R HN 1.635 nan 8.270 nan 0.000 0.511 274 G N -0.429 108.278 108.800 -0.155 0.000 2.162 274 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 274 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 274 G C 0.325 175.219 174.900 -0.009 0.000 0.976 274 G CA 0.334 45.406 45.100 -0.047 0.000 0.655 274 G HN 0.911 nan 8.290 nan 0.000 0.533 275 A N -0.630 122.178 122.820 -0.021 0.000 2.425 275 A HA 0.753 5.073 4.320 -0.000 0.000 0.242 275 A C 0.754 178.322 177.584 -0.026 0.000 1.077 275 A CA 0.524 52.556 52.037 -0.009 0.000 0.781 275 A CB 0.895 19.892 19.000 -0.005 0.000 1.020 275 A HN 1.966 nan 8.150 nan 0.000 0.494 276 V N -1.599 118.299 119.914 -0.027 0.000 2.769 276 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 276 V C 0.177 176.260 176.094 -0.018 0.000 1.061 276 V CA -0.116 62.165 62.300 -0.032 0.000 0.931 276 V CB 1.681 33.474 31.823 -0.050 0.000 1.010 276 V HN 1.574 nan 8.190 nan 0.000 0.433 277 A N 1.986 124.796 122.820 -0.016 0.000 2.827 277 A HA 0.485 4.805 4.320 -0.000 0.000 0.300 277 A C 1.008 178.589 177.584 -0.005 0.000 1.237 277 A CA 0.424 52.457 52.037 -0.007 0.000 0.964 277 A CB -0.003 18.992 19.000 -0.007 0.000 1.143 277 A HN 0.998 nan 8.150 nan 0.000 0.554 278 T N -1.341 113.208 114.554 -0.008 0.000 3.015 278 T HA 0.347 4.697 4.350 -0.000 0.000 0.250 278 T C 1.543 176.243 174.700 0.000 0.000 1.057 278 T CA 1.427 63.522 62.100 -0.008 0.000 1.066 278 T CB -0.035 68.823 68.868 -0.017 0.000 0.959 278 T HN 1.478 nan 8.240 nan 0.000 0.488 279 G N 1.650 110.454 108.800 0.006 0.000 2.176 279 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 279 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 279 G C 0.398 175.310 174.900 0.021 0.000 0.979 279 G CA 0.881 45.991 45.100 0.017 0.000 0.641 279 G HN 0.963 nan 8.290 nan 0.000 0.530 280 T N -4.224 110.335 114.554 0.009 0.000 2.804 280 T HA 0.805 5.155 4.350 -0.000 0.000 0.290 280 T C 1.299 175.985 174.700 -0.023 0.000 1.099 280 T CA 0.527 62.633 62.100 0.011 0.000 1.011 280 T CB 1.402 70.272 68.868 0.003 0.000 1.291 280 T HN 1.442 nan 8.240 nan 0.000 0.523 281 A N 0.510 123.310 122.820 -0.034 0.000 2.172 281 A HA 0.363 4.683 4.320 -0.000 0.000 0.216 281 A C 1.319 178.799 177.584 -0.173 0.000 1.154 281 A CA 0.824 52.745 52.037 -0.193 0.000 0.701 281 A CB -0.799 18.088 19.000 -0.187 0.000 0.789 281 A HN 0.953 nan 8.150 nan 0.000 0.465 282 S N -1.091 114.560 115.700 -0.082 0.000 2.501 282 S HA 0.532 5.002 4.470 -0.000 0.000 0.301 282 S C -2.209 172.361 174.600 -0.050 0.000 1.096 282 S CA -1.612 56.552 58.200 -0.060 0.000 1.063 282 S CB 1.506 64.691 63.200 -0.026 0.000 1.042 282 S HN 0.026 nan 8.310 nan 0.000 0.494 283 P HA 0.085 nan 4.420 nan 0.000 0.230 283 P C 0.010 177.296 177.300 -0.024 0.000 1.158 283 P CA 0.814 63.892 63.100 -0.037 0.000 0.769 283 P CB 0.122 31.799 31.700 -0.038 0.000 0.807 284 D N -1.724 118.665 120.400 -0.019 0.000 2.407 284 D HA 0.102 4.742 4.640 -0.000 0.000 0.208 284 D C 0.265 176.560 176.300 -0.007 0.000 1.083 284 D CA 0.388 54.381 54.000 -0.011 0.000 0.844 284 D CB 0.953 41.748 40.800 -0.007 0.000 0.967 284 D HN 0.026 nan 8.370 nan 0.000 0.506 285 V N 1.499 121.408 119.914 -0.008 0.000 2.680 285 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 285 V C -0.027 176.064 176.094 -0.005 0.000 1.052 285 V CA -1.046 61.251 62.300 -0.004 0.000 0.908 285 V CB 2.711 34.534 31.823 -0.001 0.000 1.001 285 V HN 0.029 nan 8.190 nan 0.000 0.431 286 R N 2.916 123.415 120.500 -0.002 0.000 2.807 286 R HA 0.714 5.054 4.340 -0.000 0.000 0.276 286 R C -0.709 175.593 176.300 0.003 0.000 0.979 286 R CA -0.955 55.144 56.100 -0.001 0.000 0.928 286 R CB 2.236 32.535 30.300 -0.002 0.000 1.191 286 R HN 0.669 nan 8.270 nan 0.000 0.471 287 R N 2.423 122.926 120.500 0.006 0.000 2.265 287 R HA 0.370 4.710 4.340 -0.000 0.000 0.314 287 R C -1.250 175.054 176.300 0.007 0.000 1.053 287 R CA -0.448 55.658 56.100 0.009 0.000 0.931 287 R CB 1.288 31.596 30.300 0.014 0.000 1.024 287 R HN 0.493 nan 8.270 nan 0.000 0.457 288 V N 4.544 124.462 119.914 0.007 0.000 2.540 288 V HA 0.190 4.310 4.120 -0.000 0.000 0.302 288 V C -0.310 175.787 176.094 0.006 0.000 1.035 288 V CA -0.787 61.516 62.300 0.006 0.000 0.873 288 V CB 1.734 33.559 31.823 0.004 0.000 0.992 288 V HN 0.763 nan 8.190 nan 0.000 0.428 289 Q N 3.628 123.431 119.800 0.006 0.000 2.323 289 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 289 Q C -0.085 175.918 176.000 0.005 0.000 1.022 289 Q CA -0.234 55.572 55.803 0.006 0.000 0.919 289 Q CB 1.032 29.774 28.738 0.007 0.000 1.220 289 Q HN 0.787 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 38.003 38.000 0.004 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494