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 3c2c_1_A DATA FIRST_RESID 1 DATA SEQUENCE EGDAAAGEKV SKKCLACHTF DQGGANKVGP NLFGVFENTA AHKDNYAYSE DATA SEQUENCE SYTEMKAKGL TWTEANLAAY VKNPKAFVLE KSGDPKAKSK MTFKLTKDDE DATA SEQUENCE IENVIAYLKT LK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 G N 0.974 109.767 108.800 -0.012 0.000 2.742 2 G HA2 0.449 4.408 3.960 -0.001 0.000 0.686 2 G HA3 0.449 4.408 3.960 -0.001 0.000 0.686 2 G C -1.108 173.780 174.900 -0.019 0.000 1.220 2 G CA -0.156 44.935 45.100 -0.015 0.000 0.783 2 G HN 1.158 nan 8.290 nan 0.000 0.646 3 D N 1.251 121.640 120.400 -0.018 0.000 2.329 3 D HA 0.631 5.270 4.640 -0.001 0.000 0.232 3 D C 1.170 177.460 176.300 -0.017 0.000 1.088 3 D CA 0.301 54.289 54.000 -0.020 0.000 0.835 3 D CB 1.252 42.039 40.800 -0.021 0.000 1.078 3 D HN 0.950 nan 8.370 nan 0.000 0.495 4 A N 3.379 126.195 122.820 -0.007 0.000 2.209 4 A HA 0.172 4.491 4.320 -0.001 0.000 0.212 4 A C 1.797 179.385 177.584 0.006 0.000 1.158 4 A CA 1.276 53.332 52.037 0.033 0.000 0.742 4 A CB -0.162 18.860 19.000 0.038 0.000 0.790 4 A HN 0.599 nan 8.150 nan 0.000 0.472 5 A N -0.635 122.169 122.820 -0.027 0.000 1.984 5 A HA 0.444 4.763 4.320 -0.001 0.000 0.214 5 A C 2.261 179.787 177.584 -0.097 0.000 1.173 5 A CA 1.186 53.188 52.037 -0.059 0.000 0.673 5 A CB -0.510 18.466 19.000 -0.040 0.000 0.830 5 A HN 0.844 nan 8.150 nan 0.000 0.453 6 A N -0.396 122.381 122.820 -0.072 0.000 2.067 6 A HA 0.292 4.611 4.320 -0.001 0.000 0.217 6 A C 2.219 179.737 177.584 -0.110 0.000 1.156 6 A CA 1.392 53.381 52.037 -0.081 0.000 0.683 6 A CB -0.980 17.989 19.000 -0.052 0.000 0.808 6 A HN 0.586 nan 8.150 nan 0.000 0.455 7 G N -0.158 108.579 108.800 -0.106 0.000 2.421 7 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.216 7 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.216 7 G C 1.424 176.107 174.900 -0.361 0.000 1.171 7 G CA 1.084 46.115 45.100 -0.115 0.000 0.775 7 G HN 0.625 nan 8.290 nan 0.000 0.543 8 E N 0.216 120.050 120.200 -0.609 0.000 2.118 8 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 8 E C 2.430 178.689 176.600 -0.567 0.000 0.992 8 E CA 1.022 56.787 56.400 -1.058 0.000 0.804 8 E CB 0.064 29.303 29.700 -0.768 0.000 0.741 8 E HN 0.174 nan 8.360 nan 0.000 0.458 9 K N 0.179 120.383 120.400 -0.326 0.000 2.001 9 K HA -0.159 4.160 4.320 -0.001 0.000 0.214 9 K C 2.229 178.731 176.600 -0.163 0.000 1.050 9 K CA 1.278 57.444 56.287 -0.202 0.000 0.934 9 K CB -0.984 31.439 32.500 -0.128 0.000 0.718 9 K HN 0.131 nan 8.250 nan 0.000 0.443 10 V N 2.516 122.346 119.914 -0.139 0.000 2.392 10 V HA -0.246 3.874 4.120 -0.001 0.000 0.249 10 V C 2.632 178.683 176.094 -0.072 0.000 1.059 10 V CA 2.181 64.438 62.300 -0.071 0.000 1.051 10 V CB -0.928 30.874 31.823 -0.036 0.000 0.658 10 V HN 0.471 nan 8.190 nan 0.000 0.455 11 S N 0.092 115.683 115.700 -0.182 0.000 2.465 11 S HA -0.220 4.249 4.470 -0.001 0.000 0.241 11 S C 1.783 176.346 174.600 -0.061 0.000 1.000 11 S CA 1.004 59.096 58.200 -0.179 0.000 0.964 11 S CB -0.438 62.424 63.200 -0.563 0.000 0.763 11 S HN 0.599 nan 8.310 nan 0.000 0.512 12 K N 1.696 122.036 120.400 -0.099 0.000 2.280 12 K HA 0.017 4.336 4.320 -0.001 0.000 0.202 12 K C 1.807 178.398 176.600 -0.015 0.000 1.047 12 K CA 0.810 57.076 56.287 -0.035 0.000 0.942 12 K CB -0.299 32.171 32.500 -0.051 0.000 0.739 12 K HN 0.533 nan 8.250 nan 0.000 0.457 13 K N 0.350 120.735 120.400 -0.025 0.000 2.211 13 K HA -0.070 4.249 4.320 -0.001 0.000 0.203 13 K C 2.012 178.461 176.600 -0.253 0.000 1.050 13 K CA 1.116 57.353 56.287 -0.084 0.000 0.945 13 K CB -0.077 32.454 32.500 0.053 0.000 0.732 13 K HN 0.164 nan 8.250 nan 0.000 0.451 14 C N 0.449 119.701 119.300 -0.079 0.000 2.533 14 C HA 0.150 4.609 4.460 -0.001 0.000 0.272 14 C C 2.269 177.275 174.990 0.026 0.000 1.371 14 C CA -0.238 58.752 59.018 -0.047 0.000 1.758 14 C CB -0.643 27.276 27.740 0.298 0.000 1.972 14 C HN 0.378 nan 8.230 nan 0.000 0.522 15 L N 1.496 122.776 121.223 0.095 0.000 2.353 15 L HA -0.130 4.209 4.340 -0.001 0.000 0.220 15 L C 2.716 179.581 176.870 -0.008 0.000 1.133 15 L CA 1.081 55.981 54.840 0.100 0.000 0.798 15 L CB -0.484 41.646 42.059 0.118 0.000 0.922 15 L HN 0.372 nan 8.230 nan 0.000 0.445 16 A N -1.418 121.367 122.820 -0.058 0.000 2.067 16 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 16 A C 2.136 179.654 177.584 -0.110 0.000 1.158 16 A CA 1.620 53.613 52.037 -0.073 0.000 0.661 16 A CB -0.556 18.396 19.000 -0.080 0.000 0.801 16 A HN 0.567 nan 8.150 nan 0.000 0.452 17 C N -2.168 117.036 119.300 -0.161 0.000 3.364 17 C HA 0.372 4.831 4.460 -0.001 0.000 0.340 17 C C 0.666 175.390 174.990 -0.443 0.000 1.336 17 C CA -0.516 58.325 59.018 -0.295 0.000 1.778 17 C CB -0.590 26.935 27.740 -0.357 0.000 2.398 17 C HN 0.562 nan 8.230 nan 0.000 0.667 18 H N 0.347 119.291 119.070 -0.209 0.000 2.834 18 H HA 0.477 5.032 4.556 -0.001 0.000 0.369 18 H C -0.212 174.904 175.328 -0.354 0.000 1.174 18 H CA 0.388 56.234 56.048 -0.336 0.000 1.165 18 H CB 2.032 31.481 29.762 -0.521 0.000 1.820 18 H HN 0.250 nan 8.280 nan 0.000 0.558 19 T N -1.948 112.467 114.554 -0.232 0.000 2.949 19 T HA 0.460 4.809 4.350 -0.001 0.000 0.287 19 T C 0.141 174.651 174.700 -0.318 0.000 1.034 19 T CA -0.549 61.451 62.100 -0.166 0.000 1.018 19 T CB 1.129 69.980 68.868 -0.028 0.000 1.135 19 T HN 0.419 nan 8.240 nan 0.000 0.532 20 F N -1.019 119.019 119.950 0.145 0.000 2.834 20 F HA 0.368 4.894 4.527 -0.002 0.000 0.332 20 F C 0.379 176.333 175.800 0.256 0.000 1.056 20 F CA -0.727 57.383 58.000 0.185 0.000 1.178 20 F CB 0.648 39.772 39.000 0.206 0.000 1.037 20 F HN 0.406 nan 8.300 nan 0.000 0.580 21 D N 0.769 121.321 120.400 0.255 0.000 2.294 21 D HA 0.091 4.730 4.640 -0.001 0.000 0.250 21 D C -0.158 176.079 176.300 -0.104 0.000 1.058 21 D CA -0.348 53.703 54.000 0.085 0.000 0.950 21 D CB 0.707 41.523 40.800 0.027 0.000 1.158 21 D HN -0.005 nan 8.370 nan 0.000 0.453 22 Q N 0.254 119.702 119.800 -0.587 0.000 2.264 22 Q HA 0.231 4.570 4.340 -0.001 0.000 0.296 22 Q C 0.817 176.653 176.000 -0.274 0.000 1.103 22 Q CA 0.921 56.287 55.803 -0.728 0.000 0.967 22 Q CB -0.199 27.880 28.738 -1.098 0.000 1.090 22 Q HN 0.742 nan 8.270 nan 0.000 0.379 23 G N 2.569 111.299 108.800 -0.116 0.000 2.175 23 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 23 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 23 G C 0.409 175.290 174.900 -0.032 0.000 0.982 23 G CA -0.261 44.805 45.100 -0.056 0.000 0.641 23 G HN 0.984 nan 8.290 nan 0.000 0.527 24 G N 0.134 108.921 108.800 -0.022 0.000 2.716 24 G HA2 0.614 4.573 3.960 -0.001 0.000 0.251 24 G HA3 0.614 4.573 3.960 -0.001 0.000 0.251 24 G C 0.612 175.508 174.900 -0.008 0.000 1.224 24 G CA 0.653 45.748 45.100 -0.008 0.000 0.891 24 G HN 1.583 nan 8.290 nan 0.000 0.561 25 A N -0.068 122.744 122.820 -0.014 0.000 2.264 25 A HA 0.568 4.887 4.320 -0.001 0.000 0.304 25 A C 0.185 177.753 177.584 -0.026 0.000 1.100 25 A CA -0.773 51.254 52.037 -0.016 0.000 0.839 25 A CB 0.655 19.642 19.000 -0.021 0.000 1.121 25 A HN 0.533 nan 8.150 nan 0.000 0.496 26 N N 1.364 120.057 118.700 -0.012 0.000 2.719 26 N HA 0.149 4.888 4.740 -0.001 0.000 0.243 26 N C 0.614 176.114 175.510 -0.016 0.000 1.104 26 N CA -0.133 52.919 53.050 0.003 0.000 0.981 26 N CB 1.198 39.762 38.487 0.128 0.000 1.290 26 N HN 0.599 nan 8.380 nan 0.000 0.513 27 K N 0.283 120.642 120.400 -0.068 0.000 1.967 27 K HA -0.019 4.300 4.320 -0.001 0.000 0.212 27 K C 1.014 177.570 176.600 -0.073 0.000 1.044 27 K CA 1.271 57.513 56.287 -0.074 0.000 0.942 27 K CB 0.164 32.602 32.500 -0.102 0.000 0.726 27 K HN 0.127 nan 8.250 nan 0.000 0.440 28 V N -0.418 119.417 119.914 -0.130 0.000 2.950 28 V HA 0.138 4.257 4.120 -0.001 0.000 0.231 28 V C 1.133 177.169 176.094 -0.098 0.000 1.205 28 V CA 0.561 62.798 62.300 -0.104 0.000 1.239 28 V CB 0.374 32.117 31.823 -0.133 0.000 1.050 28 V HN 0.388 nan 8.190 nan 0.000 0.498 29 G N 1.470 110.033 108.800 -0.396 0.000 2.488 29 G HA2 0.552 4.511 3.960 -0.001 0.000 0.318 29 G HA3 0.552 4.511 3.960 -0.001 0.000 0.318 29 G C -2.773 171.715 174.900 -0.686 0.000 1.188 29 G CA -1.292 43.432 45.100 -0.625 0.000 0.944 29 G HN 0.193 nan 8.290 nan 0.000 0.495 30 P HA -0.009 nan 4.420 nan 0.000 0.272 30 P C -0.089 177.125 177.300 -0.142 0.000 1.223 30 P CA -0.462 62.223 63.100 -0.692 0.000 0.784 30 P CB 0.872 32.134 31.700 -0.730 0.000 0.923 31 N N 1.729 120.374 118.700 -0.091 0.000 2.374 31 N HA -0.027 4.712 4.740 -0.001 0.000 0.241 31 N C 0.151 175.704 175.510 0.070 0.000 1.262 31 N CA 0.212 53.253 53.050 -0.015 0.000 0.880 31 N CB 0.233 38.732 38.487 0.021 0.000 1.105 31 N HN 0.397 nan 8.380 nan 0.000 0.438 32 L N 2.588 123.815 121.223 0.006 0.000 3.229 32 L HA 0.250 4.589 4.340 -0.001 0.000 0.286 32 L C -0.042 176.900 176.870 0.119 0.000 1.239 32 L CA -0.509 54.336 54.840 0.007 0.000 1.035 32 L CB 0.061 41.958 42.059 -0.269 0.000 1.408 32 L HN 0.446 nan 8.230 nan 0.000 0.593 33 F N 0.627 120.628 119.950 0.085 0.000 2.418 33 F HA 0.497 5.024 4.527 -0.001 0.000 0.341 33 F C 1.478 177.346 175.800 0.114 0.000 1.120 33 F CA 0.930 58.988 58.000 0.096 0.000 1.232 33 F CB 1.247 40.297 39.000 0.084 0.000 1.175 33 F HN 0.135 nan 8.300 nan 0.000 0.569 34 G N 3.355 111.791 108.800 -0.607 0.000 2.184 34 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.264 34 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.264 34 G C 0.776 175.597 174.900 -0.131 0.000 0.975 34 G CA 0.510 45.458 45.100 -0.254 0.000 0.642 34 G HN 0.892 nan 8.290 nan 0.000 0.536 35 V N -0.047 119.744 119.914 -0.205 0.000 2.548 35 V HA 0.318 4.438 4.120 -0.001 0.000 0.249 35 V C 1.496 177.512 176.094 -0.130 0.000 1.055 35 V CA 1.452 63.516 62.300 -0.394 0.000 1.065 35 V CB -0.374 31.124 31.823 -0.541 0.000 0.681 35 V HN 0.532 nan 8.190 nan 0.000 0.462 36 F N 1.842 121.686 119.950 -0.178 0.000 2.578 36 F HA 0.177 4.704 4.527 -0.001 0.000 0.376 36 F C 1.247 177.027 175.800 -0.035 0.000 1.085 36 F CA 0.423 58.369 58.000 -0.090 0.000 1.260 36 F CB -0.123 38.809 39.000 -0.113 0.000 1.095 36 F HN 0.433 nan 8.300 nan 0.000 0.573 37 E N 0.843 120.577 120.200 -0.777 0.000 3.065 37 E HA -0.387 3.962 4.350 -0.001 0.000 0.277 37 E C -0.494 175.966 176.600 -0.233 0.000 1.008 37 E CA 0.534 56.620 56.400 -0.524 0.000 0.864 37 E CB -1.457 27.916 29.700 -0.545 0.000 1.439 37 E HN 0.569 nan 8.360 nan 0.000 0.445 38 N N 0.489 119.115 118.700 -0.123 0.000 2.459 38 N HA 0.215 4.954 4.740 -0.001 0.000 0.288 38 N C -0.358 175.110 175.510 -0.070 0.000 1.186 38 N CA -0.126 52.900 53.050 -0.040 0.000 0.917 38 N CB 1.225 39.713 38.487 0.001 0.000 1.219 38 N HN -0.108 nan 8.380 nan 0.000 0.525 39 T N 0.909 115.426 114.554 -0.062 0.000 2.856 39 T HA 0.212 4.561 4.350 -0.001 0.000 0.329 39 T C 0.447 175.054 174.700 -0.156 0.000 1.094 39 T CA 0.009 62.027 62.100 -0.137 0.000 1.112 39 T CB 0.063 68.904 68.868 -0.045 0.000 1.009 39 T HN 0.600 nan 8.240 nan 0.000 0.550 40 A N 1.519 124.129 122.820 -0.350 0.000 2.386 40 A HA 0.538 4.857 4.320 -0.001 0.000 0.246 40 A C 1.361 178.935 177.584 -0.017 0.000 1.089 40 A CA -0.079 51.864 52.037 -0.158 0.000 0.790 40 A CB -0.948 17.890 19.000 -0.270 0.000 1.042 40 A HN 2.159 nan 8.150 nan 0.000 0.497 41 A N 0.350 123.095 122.820 -0.125 0.000 2.745 41 A HA -0.182 4.137 4.320 -0.001 0.000 0.296 41 A C 0.987 178.447 177.584 -0.207 0.000 1.500 41 A CA 1.410 52.961 52.037 -0.809 0.000 0.766 41 A CB -2.576 16.115 19.000 -0.514 0.000 1.030 41 A HN 2.027 nan 8.150 nan 0.000 0.489 42 H N -1.261 117.806 119.070 -0.006 0.000 2.529 42 H HA 0.187 4.742 4.556 -0.002 0.000 0.277 42 H C 0.257 175.701 175.328 0.194 0.000 0.999 42 H CA 1.084 57.200 56.048 0.114 0.000 1.256 42 H CB 0.151 30.005 29.762 0.153 0.000 1.402 42 H HN 0.361 nan 8.280 nan 0.000 0.566 43 K N 2.206 122.444 120.400 -0.269 0.000 2.234 43 K HA 0.096 4.416 4.320 -0.001 0.000 0.277 43 K C 0.151 176.835 176.600 0.141 0.000 1.038 43 K CA -0.459 55.742 56.287 -0.143 0.000 0.888 43 K CB 1.500 33.858 32.500 -0.235 0.000 1.091 43 K HN 0.124 nan 8.250 nan 0.000 0.467 44 D N 0.924 121.381 120.400 0.094 0.000 2.219 44 D HA -0.147 4.492 4.640 -0.001 0.000 0.205 44 D C 0.950 177.302 176.300 0.086 0.000 0.970 44 D CA 1.132 55.194 54.000 0.103 0.000 0.851 44 D CB 0.116 40.957 40.800 0.069 0.000 0.943 44 D HN 0.687 nan 8.370 nan 0.000 0.488 45 N N -1.283 117.456 118.700 0.065 0.000 2.314 45 N HA -0.073 4.666 4.740 -0.001 0.000 0.200 45 N C -0.168 175.353 175.510 0.020 0.000 1.135 45 N CA -0.391 52.678 53.050 0.032 0.000 0.835 45 N CB 0.055 38.553 38.487 0.019 0.000 0.989 45 N HN 0.051 nan 8.380 nan 0.000 0.478 46 Y N 1.235 121.464 120.300 -0.118 0.000 2.409 46 Y HA 0.561 5.110 4.550 -0.002 0.000 0.339 46 Y C -0.704 175.033 175.900 -0.273 0.000 1.033 46 Y CA -1.442 56.486 58.100 -0.287 0.000 1.094 46 Y CB 1.559 39.702 38.460 -0.528 0.000 1.210 46 Y HN 0.095 nan 8.280 nan 0.000 0.456 47 A N 6.567 128.892 122.820 -0.823 0.000 2.671 47 A HA 0.280 4.599 4.320 -0.001 0.000 0.306 47 A C -1.386 175.973 177.584 -0.375 0.000 1.473 47 A CA -0.149 51.632 52.037 -0.427 0.000 1.155 47 A CB -1.204 17.569 19.000 -0.378 0.000 1.123 47 A HN 0.728 nan 8.150 nan 0.000 0.545 48 Y N 1.389 121.723 120.300 0.057 0.000 2.326 48 Y HA 0.208 4.757 4.550 -0.001 0.000 0.333 48 Y C 1.416 177.407 175.900 0.151 0.000 1.240 48 Y CA 0.408 58.614 58.100 0.176 0.000 1.365 48 Y CB 0.850 39.437 38.460 0.212 0.000 1.289 48 Y HN 0.627 nan 8.280 nan 0.000 0.548 49 S N 1.301 117.230 115.700 0.382 0.000 2.558 49 S HA -0.110 4.359 4.470 -0.001 0.000 0.287 49 S C 1.448 176.282 174.600 0.390 0.000 1.321 49 S CA -0.268 58.151 58.200 0.364 0.000 1.048 49 S CB 0.395 63.871 63.200 0.461 0.000 0.844 49 S HN 0.826 nan 8.310 nan 0.000 0.512 50 E N 1.894 122.242 120.200 0.247 0.000 2.160 50 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 50 E C 2.048 178.755 176.600 0.177 0.000 0.991 50 E CA 1.368 57.878 56.400 0.183 0.000 0.810 50 E CB -0.115 29.657 29.700 0.119 0.000 0.742 50 E HN 0.779 nan 8.360 nan 0.000 0.466 51 S N -0.674 115.142 115.700 0.193 0.000 2.419 51 S HA -0.203 4.266 4.470 -0.001 0.000 0.235 51 S C 1.705 176.304 174.600 -0.001 0.000 1.019 51 S CA 1.082 59.332 58.200 0.083 0.000 0.982 51 S CB -0.570 62.657 63.200 0.044 0.000 0.789 51 S HN 0.415 nan 8.310 nan 0.000 0.490 52 Y N 1.504 121.874 120.300 0.116 0.000 2.365 52 Y HA 0.086 4.635 4.550 -0.001 0.000 0.293 52 Y C 3.110 178.983 175.900 -0.046 0.000 1.119 52 Y CA 1.053 59.176 58.100 0.039 0.000 1.203 52 Y CB -0.715 37.736 38.460 -0.014 0.000 1.026 52 Y HN 0.221 nan 8.280 nan 0.000 0.549 53 T N -0.076 114.564 114.554 0.144 0.000 2.833 53 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 53 T C 1.533 176.240 174.700 0.013 0.000 1.054 53 T CA 1.522 63.660 62.100 0.065 0.000 1.135 53 T CB -0.135 68.800 68.868 0.112 0.000 0.869 53 T HN 0.427 nan 8.240 nan 0.000 0.466 54 E N 0.272 120.474 120.200 0.004 0.000 2.122 54 E HA 0.090 4.439 4.350 -0.001 0.000 0.190 54 E C 2.219 178.774 176.600 -0.075 0.000 0.977 54 E CA 0.549 56.931 56.400 -0.029 0.000 0.820 54 E CB -0.052 29.635 29.700 -0.023 0.000 0.770 54 E HN 0.483 nan 8.360 nan 0.000 0.462 55 M N 0.802 120.333 119.600 -0.115 0.000 2.159 55 M HA -0.172 4.307 4.480 -0.001 0.000 0.263 55 M C 2.394 178.595 176.300 -0.165 0.000 1.063 55 M CA 1.380 56.576 55.300 -0.173 0.000 1.110 55 M CB -0.259 32.197 32.600 -0.240 0.000 1.374 55 M HN -0.064 nan 8.290 nan 0.000 0.411 56 K N 0.986 121.311 120.400 -0.126 0.000 2.031 56 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 56 K C 2.043 178.588 176.600 -0.091 0.000 1.049 56 K CA 1.336 57.550 56.287 -0.120 0.000 0.939 56 K CB -0.155 32.295 32.500 -0.084 0.000 0.717 56 K HN 0.201 nan 8.250 nan 0.000 0.438 57 A N 1.548 124.329 122.820 -0.066 0.000 1.948 57 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 57 A C 1.939 179.483 177.584 -0.067 0.000 1.177 57 A CA 2.000 54.004 52.037 -0.055 0.000 0.636 57 A CB -0.495 18.482 19.000 -0.039 0.000 0.815 57 A HN 0.391 nan 8.150 nan 0.000 0.449 58 K N -1.956 118.392 120.400 -0.087 0.000 2.283 58 K HA 0.073 4.392 4.320 -0.001 0.000 0.202 58 K C 1.062 177.599 176.600 -0.105 0.000 1.048 58 K CA 0.661 56.890 56.287 -0.097 0.000 0.948 58 K CB -0.227 32.205 32.500 -0.113 0.000 0.742 58 K HN 0.817 nan 8.250 nan 0.000 0.458 59 G N 1.375 110.105 108.800 -0.117 0.000 2.140 59 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.211 59 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.211 59 G C -0.246 174.550 174.900 -0.173 0.000 1.013 59 G CA -0.226 44.799 45.100 -0.124 0.000 0.705 59 G HN 0.247 nan 8.290 nan 0.000 0.508 60 L N 1.993 123.081 121.223 -0.225 0.000 2.410 60 L HA 0.662 5.001 4.340 -0.001 0.000 0.273 60 L C 1.044 177.667 176.870 -0.412 0.000 1.152 60 L CA 0.504 55.158 54.840 -0.310 0.000 0.855 60 L CB 0.901 42.733 42.059 -0.378 0.000 1.129 60 L HN 0.460 nan 8.230 nan 0.000 0.463 61 T N 0.072 114.390 114.554 -0.394 0.000 2.912 61 T HA 0.361 4.710 4.350 -0.001 0.000 0.288 61 T C -0.701 173.730 174.700 -0.449 0.000 1.030 61 T CA -0.643 61.217 62.100 -0.400 0.000 1.020 61 T CB 0.925 69.643 68.868 -0.249 0.000 1.056 61 T HN 0.599 nan 8.240 nan 0.000 0.480 62 W N 2.539 123.712 121.300 -0.213 0.000 1.864 62 W HA 0.347 5.006 4.660 -0.001 0.000 0.425 62 W C 0.721 177.027 176.519 -0.354 0.000 0.791 62 W CA -0.775 56.429 57.345 -0.236 0.000 1.650 62 W CB -0.064 29.242 29.460 -0.256 0.000 1.791 62 W HN 0.646 nan 8.180 nan 0.000 0.266 63 T N 0.702 115.213 114.554 -0.072 0.000 2.748 63 T HA -0.108 4.241 4.350 -0.001 0.000 0.304 63 T C 1.505 176.289 174.700 0.140 0.000 1.041 63 T CA -0.070 61.971 62.100 -0.098 0.000 1.033 63 T CB 1.110 69.977 68.868 -0.001 0.000 0.995 63 T HN 0.459 nan 8.240 nan 0.000 0.536 64 E N 0.473 120.835 120.200 0.269 0.000 2.085 64 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 64 E C 2.189 178.909 176.600 0.200 0.000 0.994 64 E CA 1.259 57.843 56.400 0.306 0.000 0.801 64 E CB -0.185 29.672 29.700 0.261 0.000 0.743 64 E HN 0.681 nan 8.360 nan 0.000 0.453 65 A N 0.712 123.628 122.820 0.161 0.000 1.968 65 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 65 A C 1.892 179.604 177.584 0.214 0.000 1.169 65 A CA 1.214 53.345 52.037 0.157 0.000 0.638 65 A CB -0.360 18.710 19.000 0.117 0.000 0.812 65 A HN 0.214 nan 8.150 nan 0.000 0.446 66 N N 0.061 118.907 118.700 0.243 0.000 2.216 66 N HA -0.003 4.736 4.740 -0.001 0.000 0.183 66 N C 1.560 177.252 175.510 0.304 0.000 1.017 66 N CA 0.868 54.149 53.050 0.385 0.000 0.861 66 N CB -0.400 38.299 38.487 0.353 0.000 0.986 66 N HN 0.472 nan 8.380 nan 0.000 0.428 67 L N 0.312 121.718 121.223 0.306 0.000 2.131 67 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 67 L C 2.212 179.147 176.870 0.109 0.000 1.092 67 L CA 0.901 55.828 54.840 0.145 0.000 0.759 67 L CB -0.384 41.764 42.059 0.148 0.000 0.903 67 L HN 0.127 nan 8.230 nan 0.000 0.435 68 A N 0.135 123.036 122.820 0.134 0.000 1.835 68 A HA -0.202 4.117 4.320 -0.001 0.000 0.215 68 A C 2.532 180.180 177.584 0.106 0.000 1.199 68 A CA 1.838 53.939 52.037 0.106 0.000 0.615 68 A CB -0.936 18.126 19.000 0.102 0.000 0.838 68 A HN 0.378 nan 8.150 nan 0.000 0.444 69 A N -1.761 121.161 122.820 0.170 0.000 1.908 69 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 69 A C 2.161 179.836 177.584 0.151 0.000 1.181 69 A CA 1.878 54.055 52.037 0.233 0.000 0.627 69 A CB -0.923 18.347 19.000 0.449 0.000 0.818 69 A HN 0.750 nan 8.150 nan 0.000 0.445 70 Y N 1.149 121.246 120.300 -0.338 0.000 2.081 70 Y HA -0.237 4.312 4.550 -0.001 0.000 0.280 70 Y C 2.402 178.205 175.900 -0.161 0.000 1.163 70 Y CA 2.473 60.257 58.100 -0.528 0.000 1.135 70 Y CB -0.393 37.635 38.460 -0.719 0.000 0.970 70 Y HN 0.227 nan 8.280 nan 0.000 0.498 71 V N -1.427 118.423 119.914 -0.106 0.000 3.510 71 V HA -0.081 4.038 4.120 -0.001 0.000 0.270 71 V C 1.565 177.571 176.094 -0.148 0.000 1.201 71 V CA 1.428 63.621 62.300 -0.177 0.000 1.166 71 V CB -0.666 31.149 31.823 -0.012 0.000 0.825 71 V HN 0.349 nan 8.190 nan 0.000 0.484 72 K N 1.213 121.557 120.400 -0.094 0.000 2.228 72 K HA 0.075 4.394 4.320 -0.001 0.000 0.202 72 K C 0.623 177.167 176.600 -0.094 0.000 1.051 72 K CA 0.888 57.133 56.287 -0.070 0.000 0.960 72 K CB -0.074 32.422 32.500 -0.007 0.000 0.743 72 K HN 0.555 nan 8.250 nan 0.000 0.458 73 N N -0.417 118.216 118.700 -0.111 0.000 3.506 73 N HA 0.089 4.828 4.740 -0.001 0.000 0.174 73 N C -2.746 172.719 175.510 -0.075 0.000 1.488 73 N CA -0.862 52.145 53.050 -0.070 0.000 0.834 73 N CB 0.933 39.420 38.487 -0.000 0.000 1.677 73 N HN -0.266 nan 8.380 nan 0.000 0.654 74 P HA -0.152 nan 4.420 nan 0.000 0.216 74 P C 1.482 178.869 177.300 0.145 0.000 1.153 74 P CA 2.497 65.448 63.100 -0.248 0.000 0.858 74 P CB 0.420 31.928 31.700 -0.320 0.000 0.789 75 K N -0.096 120.370 120.400 0.110 0.000 2.057 75 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 75 K C 2.263 178.943 176.600 0.134 0.000 1.049 75 K CA 1.869 58.239 56.287 0.137 0.000 0.931 75 K CB -1.832 30.728 32.500 0.101 0.000 0.714 75 K HN 0.183 nan 8.250 nan 0.000 0.440 76 A N -0.033 122.857 122.820 0.116 0.000 1.902 76 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 76 A C 2.172 179.854 177.584 0.165 0.000 1.181 76 A CA 1.568 53.672 52.037 0.110 0.000 0.623 76 A CB -0.551 18.496 19.000 0.079 0.000 0.818 76 A HN 0.592 nan 8.150 nan 0.000 0.443 77 F N 1.022 121.024 119.950 0.086 0.000 1.993 77 F HA -0.285 4.241 4.527 -0.002 0.000 0.297 77 F C 2.573 178.428 175.800 0.092 0.000 1.177 77 F CA 3.067 61.151 58.000 0.139 0.000 1.182 77 F CB -0.665 38.517 39.000 0.303 0.000 0.958 77 F HN 0.172 nan 8.300 nan 0.000 0.496 78 V N -0.081 120.044 119.914 0.352 0.000 2.317 78 V HA -0.302 3.817 4.120 -0.001 0.000 0.251 78 V C 2.291 178.384 176.094 -0.002 0.000 1.065 78 V CA 1.864 64.228 62.300 0.106 0.000 1.049 78 V CB -1.269 30.553 31.823 -0.000 0.000 0.651 78 V HN 0.463 nan 8.190 nan 0.000 0.450 79 L N 0.717 121.955 121.223 0.026 0.000 1.978 79 L HA -0.252 4.087 4.340 -0.001 0.000 0.218 79 L C 2.812 179.644 176.870 -0.063 0.000 1.075 79 L CA 2.879 57.712 54.840 -0.010 0.000 0.767 79 L CB -1.695 40.372 42.059 0.013 0.000 0.890 79 L HN 0.746 nan 8.230 nan 0.000 0.434 80 E N -0.426 119.721 120.200 -0.089 0.000 2.033 80 E HA -0.249 4.100 4.350 -0.001 0.000 0.199 80 E C 1.898 178.369 176.600 -0.214 0.000 1.011 80 E CA 1.680 57.993 56.400 -0.145 0.000 0.815 80 E CB 0.123 29.737 29.700 -0.143 0.000 0.755 80 E HN 0.264 nan 8.360 nan 0.000 0.451 81 K N -0.139 120.066 120.400 -0.326 0.000 2.356 81 K HA 0.040 4.359 4.320 -0.001 0.000 0.195 81 K C 2.286 178.739 176.600 -0.245 0.000 1.037 81 K CA 0.852 56.913 56.287 -0.377 0.000 1.014 81 K CB 0.608 32.667 32.500 -0.735 0.000 0.815 81 K HN 0.226 nan 8.250 nan 0.000 0.507 82 S N -0.491 115.101 115.700 -0.180 0.000 2.371 82 S HA 0.046 4.515 4.470 -0.001 0.000 0.221 82 S C 1.567 176.113 174.600 -0.089 0.000 1.036 82 S CA 1.091 59.219 58.200 -0.120 0.000 0.965 82 S CB -0.097 63.053 63.200 -0.084 0.000 0.845 82 S HN 0.309 nan 8.310 nan 0.000 0.475 83 G N 1.268 110.020 108.800 -0.081 0.000 2.141 83 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.242 83 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.242 83 G C -0.375 174.502 174.900 -0.038 0.000 0.982 83 G CA 0.205 45.270 45.100 -0.058 0.000 0.662 83 G HN 0.745 nan 8.290 nan 0.000 0.527 84 D N 0.392 120.773 120.400 -0.031 0.000 2.414 84 D HA 0.468 5.107 4.640 -0.001 0.000 0.232 84 D C -0.375 175.923 176.300 -0.002 0.000 1.070 84 D CA -1.948 52.045 54.000 -0.011 0.000 0.839 84 D CB 1.816 42.614 40.800 -0.004 0.000 1.079 84 D HN 0.114 nan 8.370 nan 0.000 0.521 85 P HA -0.079 nan 4.420 nan 0.000 0.226 85 P C 0.664 177.976 177.300 0.019 0.000 1.153 85 P CA 0.327 63.431 63.100 0.007 0.000 0.777 85 P CB 0.463 32.166 31.700 0.004 0.000 0.794 86 K N -0.447 119.966 120.400 0.022 0.000 2.410 86 K HA 0.428 4.747 4.320 -0.001 0.000 0.200 86 K C 1.027 177.655 176.600 0.047 0.000 1.023 86 K CA 0.043 56.349 56.287 0.032 0.000 1.149 86 K CB -0.559 31.958 32.500 0.028 0.000 0.859 86 K HN 0.293 nan 8.250 nan 0.000 0.514 87 A N 1.599 124.446 122.820 0.046 0.000 2.580 87 A HA 0.411 4.731 4.320 -0.001 0.000 0.244 87 A C 0.614 178.255 177.584 0.095 0.000 1.045 87 A CA 0.729 52.805 52.037 0.064 0.000 0.761 87 A CB -0.294 18.731 19.000 0.042 0.000 0.962 87 A HN 0.494 nan 8.150 nan 0.000 0.512 88 K N 1.385 121.868 120.400 0.138 0.000 2.267 88 K HA 0.789 5.108 4.320 -0.001 0.000 0.246 88 K C -0.293 176.470 176.600 0.272 0.000 0.954 88 K CA -0.021 56.367 56.287 0.169 0.000 0.824 88 K CB 2.003 34.591 32.500 0.147 0.000 1.167 88 K HN 1.299 nan 8.250 nan 0.000 0.431 89 S N 0.104 115.976 115.700 0.286 0.000 2.538 89 S HA 0.404 4.874 4.470 -0.001 0.000 0.288 89 S C 0.045 174.809 174.600 0.274 0.000 1.108 89 S CA -0.497 57.953 58.200 0.417 0.000 0.971 89 S CB 1.193 64.656 63.200 0.439 0.000 1.041 89 S HN 0.621 nan 8.310 nan 0.000 0.483 90 K N 3.097 123.654 120.400 0.263 0.000 2.400 90 K HA 0.100 4.419 4.320 -0.001 0.000 0.194 90 K C 1.784 178.477 176.600 0.155 0.000 1.033 90 K CA 0.307 56.694 56.287 0.166 0.000 1.021 90 K CB 0.016 32.597 32.500 0.135 0.000 0.808 90 K HN 0.690 nan 8.250 nan 0.000 0.505 91 M N 0.324 120.047 119.600 0.205 0.000 2.334 91 M HA -0.209 4.270 4.480 -0.001 0.000 0.265 91 M C 1.607 178.003 176.300 0.160 0.000 1.085 91 M CA 3.116 58.528 55.300 0.187 0.000 1.093 91 M CB -0.390 32.349 32.600 0.231 0.000 1.237 91 M HN 0.402 nan 8.290 nan 0.000 0.457 92 T N -0.625 114.005 114.554 0.128 0.000 13.753 92 T HA -0.347 4.002 4.350 -0.001 0.000 0.417 92 T C 0.282 175.039 174.700 0.095 0.000 1.454 92 T CA 0.829 62.989 62.100 0.100 0.000 2.366 92 T CB -2.192 66.745 68.868 0.115 0.000 2.760 92 T HN 0.703 nan 8.240 nan 0.000 0.430 93 F N 4.445 124.398 119.950 0.005 0.000 2.517 93 F HA 0.334 4.860 4.527 -0.002 0.000 0.398 93 F C 0.672 176.449 175.800 -0.038 0.000 1.005 93 F CA 1.130 59.128 58.000 -0.004 0.000 1.221 93 F CB 0.365 39.374 39.000 0.015 0.000 0.936 93 F HN 0.647 nan 8.300 nan 0.000 0.557 94 K N 7.225 127.133 120.400 -0.819 0.000 2.375 94 K HA 0.528 4.847 4.320 -0.001 0.000 0.249 94 K C -1.153 174.973 176.600 -0.789 0.000 0.942 94 K CA -1.033 54.896 56.287 -0.596 0.000 0.806 94 K CB 2.106 34.398 32.500 -0.346 0.000 1.227 94 K HN 0.516 nan 8.250 nan 0.000 0.430 95 L N 1.791 122.791 121.223 -0.373 0.000 2.326 95 L HA 0.205 4.544 4.340 -0.001 0.000 0.278 95 L C 1.325 178.110 176.870 -0.141 0.000 1.092 95 L CA -0.043 54.680 54.840 -0.195 0.000 0.810 95 L CB 1.220 43.267 42.059 -0.019 0.000 1.153 95 L HN 0.939 nan 8.230 nan 0.000 0.439 96 T N -1.743 112.746 114.554 -0.107 0.000 2.985 96 T HA 0.179 4.528 4.350 -0.001 0.000 0.254 96 T C 0.507 175.183 174.700 -0.040 0.000 1.021 96 T CA -0.270 61.785 62.100 -0.074 0.000 0.957 96 T CB 0.247 69.070 68.868 -0.076 0.000 1.047 96 T HN 0.377 nan 8.240 nan 0.000 0.511 97 K N 1.728 122.112 120.400 -0.026 0.000 2.235 97 K HA 0.351 4.670 4.320 -0.001 0.000 0.266 97 K C -0.292 176.305 176.600 -0.004 0.000 0.980 97 K CA -0.709 55.571 56.287 -0.012 0.000 0.849 97 K CB 1.850 34.346 32.500 -0.008 0.000 1.098 97 K HN -0.129 nan 8.250 nan 0.000 0.445 98 D N 2.184 122.584 120.400 -0.000 0.000 2.144 98 D HA -0.176 4.463 4.640 -0.001 0.000 0.200 98 D C 1.440 177.745 176.300 0.008 0.000 0.978 98 D CA 1.384 55.388 54.000 0.006 0.000 0.833 98 D CB 0.214 41.019 40.800 0.009 0.000 0.961 98 D HN 0.672 nan 8.370 nan 0.000 0.470 99 D N 1.019 121.422 120.400 0.004 0.000 2.097 99 D HA -0.200 4.439 4.640 -0.001 0.000 0.195 99 D C 1.527 177.829 176.300 0.003 0.000 0.989 99 D CA 0.904 54.906 54.000 0.002 0.000 0.827 99 D CB -0.583 40.216 40.800 -0.001 0.000 0.966 99 D HN 0.281 nan 8.370 nan 0.000 0.456 100 E N 0.599 120.802 120.200 0.005 0.000 2.086 100 E HA -0.178 4.171 4.350 -0.001 0.000 0.200 100 E C 2.549 179.160 176.600 0.019 0.000 1.012 100 E CA 0.994 57.400 56.400 0.010 0.000 0.812 100 E CB -0.168 29.543 29.700 0.018 0.000 0.743 100 E HN 0.415 nan 8.360 nan 0.000 0.453 101 I N 0.947 121.529 120.570 0.020 0.000 2.202 101 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 101 I C 3.000 179.135 176.117 0.029 0.000 1.091 101 I CA 1.645 62.963 61.300 0.029 0.000 1.368 101 I CB -0.569 37.446 38.000 0.025 0.000 1.058 101 I HN 0.208 nan 8.210 nan 0.000 0.410 102 E N 1.243 121.456 120.200 0.022 0.000 2.070 102 E HA -0.300 4.049 4.350 -0.001 0.000 0.197 102 E C 1.805 178.410 176.600 0.008 0.000 1.004 102 E CA 2.039 58.450 56.400 0.017 0.000 0.805 102 E CB -1.094 28.614 29.700 0.013 0.000 0.744 102 E HN 0.519 nan 8.360 nan 0.000 0.451 103 N N 0.398 119.100 118.700 0.003 0.000 2.043 103 N HA -0.144 4.595 4.740 -0.001 0.000 0.193 103 N C 2.101 177.619 175.510 0.013 0.000 1.037 103 N CA 2.100 55.148 53.050 -0.003 0.000 0.851 103 N CB -0.743 37.736 38.487 -0.014 0.000 1.027 103 N HN 0.374 nan 8.380 nan 0.000 0.422 104 V N 1.378 121.305 119.914 0.022 0.000 2.332 104 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 104 V C 2.244 178.377 176.094 0.065 0.000 1.055 104 V CA 1.326 63.659 62.300 0.056 0.000 1.038 104 V CB -0.574 31.288 31.823 0.064 0.000 0.651 104 V HN 0.205 nan 8.190 nan 0.000 0.450 105 I N 0.646 121.230 120.570 0.025 0.000 2.252 105 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 105 I C 2.646 178.701 176.117 -0.103 0.000 1.102 105 I CA 1.454 62.748 61.300 -0.010 0.000 1.385 105 I CB -0.551 37.465 38.000 0.028 0.000 1.064 105 I HN 0.250 nan 8.210 nan 0.000 0.414 106 A N -0.198 122.580 122.820 -0.069 0.000 1.972 106 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 106 A C 2.264 179.793 177.584 -0.092 0.000 1.169 106 A CA 1.638 53.611 52.037 -0.107 0.000 0.635 106 A CB -0.844 18.130 19.000 -0.044 0.000 0.810 106 A HN 0.576 nan 8.150 nan 0.000 0.446 107 Y N 0.304 120.509 120.300 -0.158 0.000 2.448 107 Y HA 0.144 4.694 4.550 -0.001 0.000 0.289 107 Y C 1.644 177.435 175.900 -0.182 0.000 1.114 107 Y CA 0.586 58.584 58.100 -0.170 0.000 1.235 107 Y CB -0.255 38.094 38.460 -0.186 0.000 1.045 107 Y HN 0.189 nan 8.280 nan 0.000 0.554 108 L N 0.130 121.164 121.223 -0.316 0.000 2.261 108 L HA -0.209 4.130 4.340 -0.001 0.000 0.216 108 L C 2.122 178.751 176.870 -0.402 0.000 1.114 108 L CA 1.423 56.054 54.840 -0.347 0.000 0.777 108 L CB -0.483 41.506 42.059 -0.118 0.000 0.910 108 L HN 0.087 nan 8.230 nan 0.000 0.440 109 K N -0.608 119.491 120.400 -0.502 0.000 2.432 109 K HA -0.008 4.311 4.320 -0.001 0.000 0.196 109 K C 1.668 178.025 176.600 -0.405 0.000 1.038 109 K CA 0.832 56.724 56.287 -0.658 0.000 0.986 109 K CB 0.083 32.142 32.500 -0.735 0.000 0.782 109 K HN 0.236 nan 8.250 nan 0.000 0.485 110 T N 1.153 115.490 114.554 -0.362 0.000 3.100 110 T HA 0.123 4.472 4.350 -0.001 0.000 0.253 110 T C 0.692 175.229 174.700 -0.272 0.000 1.118 110 T CA 0.358 62.306 62.100 -0.255 0.000 1.058 110 T CB 0.125 68.872 68.868 -0.202 0.000 0.953 110 T HN 0.073 nan 8.240 nan 0.000 0.515 111 L N 2.204 123.183 121.223 -0.406 0.000 2.598 111 L HA 0.484 4.823 4.340 -0.001 0.000 0.241 111 L C 0.677 177.011 176.870 -0.893 0.000 1.244 111 L CA -0.698 53.809 54.840 -0.555 0.000 1.198 111 L CB -1.292 40.457 42.059 -0.517 0.000 1.448 111 L HN 0.194 nan 8.230 nan 0.000 0.406 112 K N 0.000 120.083 120.400 -0.528 0.000 2.780 112 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 112 K CA 0.000 56.098 56.287 -0.316 0.000 0.838 112 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543