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 2c2c_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 0.000 176.592 176.600 -0.013 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 G N 1.269 110.061 108.800 -0.013 0.000 2.521 2 G HA2 0.460 4.419 3.960 -0.002 0.000 0.589 2 G HA3 0.460 4.419 3.960 -0.002 0.000 0.589 2 G C -1.448 173.440 174.900 -0.020 0.000 1.501 2 G CA -0.241 44.849 45.100 -0.016 0.000 0.887 2 G HN 0.964 nan 8.290 nan 0.000 0.654 3 D N 1.475 121.865 120.400 -0.018 0.000 2.412 3 D HA 0.609 5.248 4.640 -0.002 0.000 0.224 3 D C 1.218 177.508 176.300 -0.016 0.000 1.093 3 D CA 0.290 54.278 54.000 -0.019 0.000 0.850 3 D CB 1.273 42.061 40.800 -0.021 0.000 1.046 3 D HN 0.807 nan 8.370 nan 0.000 0.507 4 A N 3.508 126.324 122.820 -0.006 0.000 2.172 4 A HA 0.126 4.446 4.320 -0.002 0.000 0.216 4 A C 1.908 179.499 177.584 0.012 0.000 1.154 4 A CA 1.337 53.393 52.037 0.032 0.000 0.701 4 A CB -0.193 18.831 19.000 0.039 0.000 0.789 4 A HN 0.607 nan 8.150 nan 0.000 0.465 5 A N -0.433 122.375 122.820 -0.021 0.000 1.975 5 A HA 0.376 4.696 4.320 -0.002 0.000 0.215 5 A C 2.342 179.871 177.584 -0.092 0.000 1.170 5 A CA 1.351 53.357 52.037 -0.051 0.000 0.656 5 A CB -0.609 18.369 19.000 -0.037 0.000 0.821 5 A HN 0.853 nan 8.150 nan 0.000 0.449 6 A N -0.356 122.422 122.820 -0.069 0.000 1.970 6 A HA 0.239 4.558 4.320 -0.002 0.000 0.216 6 A C 2.306 179.825 177.584 -0.109 0.000 1.170 6 A CA 1.534 53.524 52.037 -0.078 0.000 0.645 6 A CB -1.159 17.811 19.000 -0.050 0.000 0.816 6 A HN 0.635 nan 8.150 nan 0.000 0.447 7 G N -0.308 108.432 108.800 -0.101 0.000 2.442 7 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.219 7 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.219 7 G C 1.440 176.117 174.900 -0.373 0.000 1.141 7 G CA 1.132 46.162 45.100 -0.117 0.000 0.763 7 G HN 0.653 nan 8.290 nan 0.000 0.554 8 E N 0.026 119.859 120.200 -0.612 0.000 2.106 8 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 8 E C 2.359 178.623 176.600 -0.561 0.000 0.984 8 E CA 0.772 56.525 56.400 -1.079 0.000 0.806 8 E CB 0.075 29.317 29.700 -0.762 0.000 0.750 8 E HN 0.117 nan 8.360 nan 0.000 0.458 9 K N 0.254 120.461 120.400 -0.323 0.000 2.002 9 K HA -0.111 4.208 4.320 -0.002 0.000 0.209 9 K C 2.206 178.708 176.600 -0.163 0.000 1.048 9 K CA 1.010 57.178 56.287 -0.198 0.000 0.930 9 K CB -0.836 31.589 32.500 -0.126 0.000 0.714 9 K HN 0.106 nan 8.250 nan 0.000 0.438 10 V N 2.347 122.175 119.914 -0.143 0.000 2.324 10 V HA -0.261 3.858 4.120 -0.002 0.000 0.250 10 V C 2.534 178.581 176.094 -0.077 0.000 1.060 10 V CA 2.257 64.511 62.300 -0.076 0.000 1.042 10 V CB -0.943 30.856 31.823 -0.039 0.000 0.650 10 V HN 0.454 nan 8.190 nan 0.000 0.450 11 S N -0.207 115.382 115.700 -0.185 0.000 2.469 11 S HA -0.203 4.266 4.470 -0.002 0.000 0.238 11 S C 1.802 176.367 174.600 -0.059 0.000 0.998 11 S CA 0.905 59.000 58.200 -0.176 0.000 0.957 11 S CB -0.396 62.467 63.200 -0.563 0.000 0.764 11 S HN 0.524 nan 8.310 nan 0.000 0.514 12 K N 1.800 122.145 120.400 -0.092 0.000 2.280 12 K HA 0.054 4.373 4.320 -0.002 0.000 0.202 12 K C 1.783 178.378 176.600 -0.008 0.000 1.047 12 K CA 0.863 57.132 56.287 -0.031 0.000 0.942 12 K CB -0.338 32.132 32.500 -0.049 0.000 0.739 12 K HN 0.561 nan 8.250 nan 0.000 0.457 13 K N 0.077 120.468 120.400 -0.016 0.000 2.283 13 K HA -0.055 4.264 4.320 -0.002 0.000 0.202 13 K C 1.863 178.328 176.600 -0.225 0.000 1.048 13 K CA 1.048 57.297 56.287 -0.064 0.000 0.948 13 K CB -0.045 32.495 32.500 0.068 0.000 0.742 13 K HN 0.133 nan 8.250 nan 0.000 0.458 14 C N 0.146 119.407 119.300 -0.065 0.000 2.634 14 C HA 0.150 4.609 4.460 -0.002 0.000 0.268 14 C C 1.988 177.006 174.990 0.046 0.000 1.322 14 C CA -0.363 58.638 59.018 -0.029 0.000 1.737 14 C CB -0.489 27.421 27.740 0.284 0.000 1.976 14 C HN 0.300 nan 8.230 nan 0.000 0.547 15 L N 1.927 123.210 121.223 0.099 0.000 2.353 15 L HA -0.016 4.323 4.340 -0.002 0.000 0.220 15 L C 2.525 179.393 176.870 -0.004 0.000 1.133 15 L CA 1.521 56.424 54.840 0.105 0.000 0.798 15 L CB -1.074 41.056 42.059 0.117 0.000 0.922 15 L HN 0.364 nan 8.230 nan 0.000 0.445 16 A N -2.537 120.251 122.820 -0.054 0.000 2.066 16 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 16 A C 2.216 179.736 177.584 -0.108 0.000 1.157 16 A CA 1.498 53.493 52.037 -0.070 0.000 0.670 16 A CB -0.623 18.330 19.000 -0.077 0.000 0.804 16 A HN 0.520 nan 8.150 nan 0.000 0.453 17 C N -1.811 117.396 119.300 -0.155 0.000 2.964 17 C HA 0.346 4.805 4.460 -0.002 0.000 0.358 17 C C 0.672 175.420 174.990 -0.405 0.000 1.289 17 C CA -0.459 58.387 59.018 -0.286 0.000 1.856 17 C CB -0.591 26.915 27.740 -0.389 0.000 2.488 17 C HN 0.550 nan 8.230 nan 0.000 0.604 18 H N 0.550 119.496 119.070 -0.207 0.000 2.747 18 H HA 0.445 5.001 4.556 -0.001 0.000 0.371 18 H C -0.308 174.789 175.328 -0.386 0.000 1.161 18 H CA 0.333 56.178 56.048 -0.339 0.000 1.167 18 H CB 2.013 31.472 29.762 -0.505 0.000 1.732 18 H HN 0.252 nan 8.280 nan 0.000 0.544 19 T N -1.442 112.966 114.554 -0.243 0.000 2.940 19 T HA 0.443 4.792 4.350 -0.002 0.000 0.288 19 T C 0.175 174.688 174.700 -0.312 0.000 1.033 19 T CA -0.594 61.400 62.100 -0.177 0.000 1.033 19 T CB 1.092 69.940 68.868 -0.035 0.000 1.079 19 T HN 0.415 nan 8.240 nan 0.000 0.496 20 F N -0.892 119.140 119.950 0.136 0.000 2.767 20 F HA 0.349 4.875 4.527 -0.002 0.000 0.323 20 F C 0.450 176.392 175.800 0.237 0.000 1.091 20 F CA -0.759 57.347 58.000 0.177 0.000 1.192 20 F CB 0.665 39.786 39.000 0.201 0.000 1.056 20 F HN 0.435 nan 8.300 nan 0.000 0.571 21 D N 0.835 121.390 120.400 0.260 0.000 2.312 21 D HA 0.079 4.719 4.640 -0.002 0.000 0.248 21 D C -0.119 176.144 176.300 -0.063 0.000 1.086 21 D CA -0.239 53.826 54.000 0.108 0.000 0.948 21 D CB 0.725 41.552 40.800 0.045 0.000 1.162 21 D HN 0.042 nan 8.370 nan 0.000 0.446 22 Q N 0.129 119.626 119.800 -0.506 0.000 2.274 22 Q HA 0.313 4.652 4.340 -0.002 0.000 0.280 22 Q C 0.772 176.606 176.000 -0.276 0.000 1.047 22 Q CA 0.633 56.002 55.803 -0.723 0.000 0.907 22 Q CB 0.148 28.226 28.738 -1.100 0.000 1.171 22 Q HN 0.717 nan 8.270 nan 0.000 0.381 23 G N 2.618 111.339 108.800 -0.130 0.000 2.157 23 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.248 23 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.248 23 G C 0.321 175.200 174.900 -0.035 0.000 0.979 23 G CA -0.241 44.822 45.100 -0.062 0.000 0.650 23 G HN 0.956 nan 8.290 nan 0.000 0.529 24 G N -0.091 108.696 108.800 -0.022 0.000 2.634 24 G HA2 0.713 4.672 3.960 -0.002 0.000 0.255 24 G HA3 0.713 4.672 3.960 -0.002 0.000 0.255 24 G C 0.584 175.479 174.900 -0.008 0.000 1.205 24 G CA 0.537 45.632 45.100 -0.009 0.000 0.884 24 G HN 1.507 nan 8.290 nan 0.000 0.549 25 A N 0.233 123.045 122.820 -0.013 0.000 2.287 25 A HA 0.506 4.825 4.320 -0.002 0.000 0.273 25 A C 0.278 177.848 177.584 -0.023 0.000 1.091 25 A CA -0.665 51.363 52.037 -0.015 0.000 0.817 25 A CB 0.444 19.433 19.000 -0.018 0.000 1.069 25 A HN 0.534 nan 8.150 nan 0.000 0.492 26 N N 1.141 119.835 118.700 -0.010 0.000 2.767 26 N HA 0.160 4.899 4.740 -0.002 0.000 0.238 26 N C 0.586 176.090 175.510 -0.010 0.000 1.083 26 N CA -0.108 52.946 53.050 0.006 0.000 0.964 26 N CB 1.225 39.784 38.487 0.120 0.000 1.252 26 N HN 0.602 nan 8.380 nan 0.000 0.512 27 K N 0.226 120.590 120.400 -0.060 0.000 1.980 27 K HA 0.022 4.341 4.320 -0.002 0.000 0.208 27 K C 0.984 177.541 176.600 -0.071 0.000 1.043 27 K CA 1.138 57.385 56.287 -0.067 0.000 0.938 27 K CB 0.295 32.740 32.500 -0.092 0.000 0.724 27 K HN 0.118 nan 8.250 nan 0.000 0.438 28 V N -0.374 119.470 119.914 -0.117 0.000 3.029 28 V HA 0.138 4.257 4.120 -0.002 0.000 0.230 28 V C 1.091 177.132 176.094 -0.088 0.000 1.254 28 V CA 0.521 62.764 62.300 -0.094 0.000 1.276 28 V CB 0.596 32.338 31.823 -0.135 0.000 1.080 28 V HN 0.362 nan 8.190 nan 0.000 0.495 29 G N 1.423 109.990 108.800 -0.387 0.000 2.511 29 G HA2 0.548 4.507 3.960 -0.002 0.000 0.316 29 G HA3 0.548 4.507 3.960 -0.002 0.000 0.316 29 G C -2.802 171.720 174.900 -0.631 0.000 1.210 29 G CA -1.288 43.446 45.100 -0.610 0.000 0.969 29 G HN 0.182 nan 8.290 nan 0.000 0.492 30 P HA 0.026 nan 4.420 nan 0.000 0.274 30 P C -0.182 177.028 177.300 -0.149 0.000 1.231 30 P CA -0.539 62.167 63.100 -0.656 0.000 0.790 30 P CB 0.941 32.179 31.700 -0.770 0.000 0.951 31 N N 1.991 120.631 118.700 -0.101 0.000 2.395 31 N HA -0.033 4.706 4.740 -0.002 0.000 0.246 31 N C 0.156 175.683 175.510 0.029 0.000 1.246 31 N CA 0.257 53.285 53.050 -0.037 0.000 0.879 31 N CB 0.269 38.758 38.487 0.004 0.000 1.098 31 N HN 0.385 nan 8.380 nan 0.000 0.444 32 L N 2.940 124.154 121.223 -0.015 0.000 3.014 32 L HA 0.248 4.587 4.340 -0.002 0.000 0.263 32 L C 0.116 177.077 176.870 0.151 0.000 1.207 32 L CA -0.524 54.337 54.840 0.035 0.000 1.017 32 L CB -0.023 41.897 42.059 -0.232 0.000 1.360 32 L HN 0.452 nan 8.230 nan 0.000 0.560 33 F N 0.880 120.888 119.950 0.097 0.000 2.484 33 F HA 0.465 4.991 4.527 -0.001 0.000 0.360 33 F C 1.410 177.284 175.800 0.123 0.000 1.101 33 F CA 0.946 59.008 58.000 0.104 0.000 1.251 33 F CB 1.069 40.121 39.000 0.087 0.000 1.132 33 F HN 0.150 nan 8.300 nan 0.000 0.570 34 G N 3.697 112.197 108.800 -0.499 0.000 2.159 34 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.256 34 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.256 34 G C 0.685 175.506 174.900 -0.131 0.000 0.977 34 G CA 0.371 45.347 45.100 -0.205 0.000 0.652 34 G HN 0.903 nan 8.290 nan 0.000 0.531 35 V N 0.049 119.844 119.914 -0.198 0.000 2.548 35 V HA 0.351 4.470 4.120 -0.002 0.000 0.249 35 V C 1.456 177.455 176.094 -0.158 0.000 1.055 35 V CA 1.289 63.349 62.300 -0.401 0.000 1.065 35 V CB -0.388 31.142 31.823 -0.489 0.000 0.681 35 V HN 0.549 nan 8.190 nan 0.000 0.462 36 F N 1.975 121.811 119.950 -0.190 0.000 2.602 36 F HA 0.174 4.700 4.527 -0.001 0.000 0.385 36 F C 1.228 177.001 175.800 -0.046 0.000 1.063 36 F CA 0.682 58.622 58.000 -0.100 0.000 1.233 36 F CB -0.237 38.689 39.000 -0.123 0.000 1.067 36 F HN 0.437 nan 8.300 nan 0.000 0.564 37 E N 0.732 120.489 120.200 -0.738 0.000 3.673 37 E HA -0.376 3.973 4.350 -0.002 0.000 0.309 37 E C -0.240 176.214 176.600 -0.243 0.000 0.819 37 E CA 0.619 56.692 56.400 -0.545 0.000 1.111 37 E CB -1.296 28.055 29.700 -0.582 0.000 1.561 37 E HN 0.624 nan 8.360 nan 0.000 0.450 38 N N 0.370 118.990 118.700 -0.135 0.000 2.478 38 N HA 0.236 4.975 4.740 -0.002 0.000 0.275 38 N C -0.084 175.369 175.510 -0.094 0.000 1.221 38 N CA 0.098 53.106 53.050 -0.069 0.000 0.979 38 N CB 1.096 39.549 38.487 -0.057 0.000 1.202 38 N HN -0.101 nan 8.380 nan 0.000 0.564 39 T N 0.554 115.063 114.554 -0.075 0.000 2.748 39 T HA 0.351 4.700 4.350 -0.002 0.000 0.304 39 T C 0.194 174.753 174.700 -0.236 0.000 1.041 39 T CA -0.220 61.776 62.100 -0.174 0.000 1.033 39 T CB 0.166 68.993 68.868 -0.070 0.000 0.995 39 T HN 0.596 nan 8.240 nan 0.000 0.536 40 A N 0.480 123.054 122.820 -0.410 0.000 2.366 40 A HA 0.576 4.895 4.320 -0.002 0.000 0.249 40 A C 1.170 178.724 177.584 -0.049 0.000 1.084 40 A CA -0.053 51.845 52.037 -0.232 0.000 0.794 40 A CB -0.856 17.940 19.000 -0.340 0.000 1.034 40 A HN 2.007 nan 8.150 nan 0.000 0.491 41 A N 0.526 123.268 122.820 -0.131 0.000 2.791 41 A HA -0.172 4.147 4.320 -0.002 0.000 0.292 41 A C 0.993 178.433 177.584 -0.240 0.000 1.487 41 A CA 1.303 52.840 52.037 -0.834 0.000 0.760 41 A CB -2.677 15.986 19.000 -0.560 0.000 1.031 41 A HN 2.014 nan 8.150 nan 0.000 0.503 42 H N -0.903 118.145 119.070 -0.037 0.000 2.502 42 H HA 0.129 4.684 4.556 -0.001 0.000 0.283 42 H C 0.290 175.729 175.328 0.185 0.000 1.015 42 H CA 1.197 57.307 56.048 0.104 0.000 1.298 42 H CB 0.089 29.942 29.762 0.151 0.000 1.411 42 H HN 0.420 nan 8.280 nan 0.000 0.556 43 K N 2.259 122.576 120.400 -0.138 0.000 2.248 43 K HA 0.076 4.395 4.320 -0.002 0.000 0.281 43 K C 0.051 176.753 176.600 0.171 0.000 1.054 43 K CA -0.349 55.907 56.287 -0.053 0.000 0.903 43 K CB 1.468 33.866 32.500 -0.170 0.000 1.077 43 K HN 0.175 nan 8.250 nan 0.000 0.474 44 D N 0.884 121.354 120.400 0.117 0.000 2.312 44 D HA -0.121 4.518 4.640 -0.002 0.000 0.211 44 D C 0.953 177.311 176.300 0.097 0.000 0.964 44 D CA 0.974 55.044 54.000 0.117 0.000 0.877 44 D CB 0.124 40.972 40.800 0.080 0.000 0.924 44 D HN 0.678 nan 8.370 nan 0.000 0.515 45 N N -1.165 117.582 118.700 0.078 0.000 2.276 45 N HA -0.059 4.680 4.740 -0.002 0.000 0.212 45 N C -0.251 175.277 175.510 0.030 0.000 1.127 45 N CA -0.430 52.645 53.050 0.042 0.000 0.834 45 N CB 0.102 38.604 38.487 0.025 0.000 1.014 45 N HN 0.028 nan 8.380 nan 0.000 0.491 46 Y N 1.113 121.357 120.300 -0.093 0.000 2.429 46 Y HA 0.573 5.122 4.550 -0.002 0.000 0.342 46 Y C -0.913 174.840 175.900 -0.244 0.000 1.004 46 Y CA -1.347 56.600 58.100 -0.255 0.000 1.075 46 Y CB 1.720 39.886 38.460 -0.489 0.000 1.214 46 Y HN 0.095 nan 8.280 nan 0.000 0.455 47 A N 6.397 128.742 122.820 -0.790 0.000 2.650 47 A HA 0.337 4.656 4.320 -0.002 0.000 0.320 47 A C -1.404 175.962 177.584 -0.363 0.000 1.466 47 A CA -0.250 51.548 52.037 -0.397 0.000 1.099 47 A CB -1.096 17.677 19.000 -0.378 0.000 1.136 47 A HN 0.733 nan 8.150 nan 0.000 0.532 48 Y N 1.310 121.655 120.300 0.075 0.000 2.357 48 Y HA 0.172 4.722 4.550 -0.001 0.000 0.340 48 Y C 1.453 177.429 175.900 0.126 0.000 1.260 48 Y CA 0.552 58.749 58.100 0.162 0.000 1.425 48 Y CB 0.693 39.267 38.460 0.190 0.000 1.326 48 Y HN 0.611 nan 8.280 nan 0.000 0.580 49 S N 1.218 117.124 115.700 0.344 0.000 2.558 49 S HA -0.095 4.374 4.470 -0.002 0.000 0.288 49 S C 1.430 176.253 174.600 0.371 0.000 1.318 49 S CA -0.362 58.041 58.200 0.339 0.000 1.056 49 S CB 0.456 63.920 63.200 0.441 0.000 0.853 49 S HN 0.804 nan 8.310 nan 0.000 0.505 50 E N 1.996 122.340 120.200 0.240 0.000 2.171 50 E HA -0.206 4.143 4.350 -0.002 0.000 0.197 50 E C 2.082 178.795 176.600 0.189 0.000 0.997 50 E CA 1.433 57.944 56.400 0.185 0.000 0.810 50 E CB -0.120 29.653 29.700 0.121 0.000 0.738 50 E HN 0.786 nan 8.360 nan 0.000 0.467 51 S N -0.525 115.302 115.700 0.211 0.000 2.387 51 S HA -0.219 4.250 4.470 -0.002 0.000 0.230 51 S C 1.797 176.426 174.600 0.047 0.000 1.035 51 S CA 1.242 59.509 58.200 0.111 0.000 1.014 51 S CB -0.696 62.549 63.200 0.075 0.000 0.836 51 S HN 0.413 nan 8.310 nan 0.000 0.466 52 Y N 1.671 122.046 120.300 0.126 0.000 2.337 52 Y HA 0.049 4.598 4.550 -0.001 0.000 0.293 52 Y C 3.141 179.020 175.900 -0.036 0.000 1.123 52 Y CA 1.152 59.289 58.100 0.060 0.000 1.201 52 Y CB -0.750 37.744 38.460 0.056 0.000 1.011 52 Y HN 0.235 nan 8.280 nan 0.000 0.545 53 T N -0.089 114.557 114.554 0.153 0.000 2.788 53 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 53 T C 1.550 176.260 174.700 0.016 0.000 1.044 53 T CA 1.634 63.775 62.100 0.067 0.000 1.139 53 T CB -0.141 68.794 68.868 0.112 0.000 0.867 53 T HN 0.440 nan 8.240 nan 0.000 0.454 54 E N 0.354 120.561 120.200 0.012 0.000 2.112 54 E HA 0.062 4.411 4.350 -0.002 0.000 0.190 54 E C 2.277 178.835 176.600 -0.070 0.000 0.979 54 E CA 0.684 57.069 56.400 -0.025 0.000 0.814 54 E CB -0.096 29.593 29.700 -0.019 0.000 0.762 54 E HN 0.470 nan 8.360 nan 0.000 0.460 55 M N 0.892 120.426 119.600 -0.109 0.000 2.117 55 M HA -0.186 4.293 4.480 -0.002 0.000 0.262 55 M C 2.436 178.638 176.300 -0.163 0.000 1.065 55 M CA 1.400 56.598 55.300 -0.169 0.000 1.114 55 M CB -0.309 32.153 32.600 -0.230 0.000 1.361 55 M HN -0.050 nan 8.290 nan 0.000 0.408 56 K N 0.953 121.275 120.400 -0.130 0.000 2.026 56 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 56 K C 1.990 178.534 176.600 -0.093 0.000 1.048 56 K CA 1.652 57.865 56.287 -0.123 0.000 0.929 56 K CB -0.201 32.245 32.500 -0.090 0.000 0.713 56 K HN 0.243 nan 8.250 nan 0.000 0.439 57 A N 1.184 123.964 122.820 -0.067 0.000 1.948 57 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 57 A C 1.949 179.492 177.584 -0.068 0.000 1.177 57 A CA 1.951 53.955 52.037 -0.056 0.000 0.636 57 A CB -0.439 18.537 19.000 -0.040 0.000 0.815 57 A HN 0.383 nan 8.150 nan 0.000 0.449 58 K N -1.881 118.466 120.400 -0.088 0.000 2.432 58 K HA 0.160 4.479 4.320 -0.002 0.000 0.196 58 K C 0.952 177.488 176.600 -0.106 0.000 1.038 58 K CA 0.576 56.806 56.287 -0.095 0.000 0.986 58 K CB -0.152 32.281 32.500 -0.111 0.000 0.782 58 K HN 0.736 nan 8.250 nan 0.000 0.485 59 G N 1.698 110.428 108.800 -0.117 0.000 2.171 59 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.238 59 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.238 59 G C -0.196 174.601 174.900 -0.172 0.000 1.039 59 G CA -0.036 44.988 45.100 -0.127 0.000 0.759 59 G HN 0.284 nan 8.290 nan 0.000 0.501 60 L N 1.629 122.717 121.223 -0.226 0.000 2.416 60 L HA 0.672 5.011 4.340 -0.002 0.000 0.272 60 L C 1.053 177.675 176.870 -0.413 0.000 1.161 60 L CA 0.534 55.190 54.840 -0.307 0.000 0.845 60 L CB 0.907 42.743 42.059 -0.372 0.000 1.119 60 L HN 0.484 nan 8.230 nan 0.000 0.464 61 T N -0.227 114.082 114.554 -0.408 0.000 2.924 61 T HA 0.401 4.750 4.350 -0.002 0.000 0.291 61 T C -0.858 173.555 174.700 -0.479 0.000 1.045 61 T CA -0.683 61.163 62.100 -0.423 0.000 1.015 61 T CB 0.925 69.640 68.868 -0.255 0.000 1.103 61 T HN 0.570 nan 8.240 nan 0.000 0.496 62 W N 2.212 123.382 121.300 -0.216 0.000 1.864 62 W HA 0.388 5.048 4.660 -0.001 0.000 0.425 62 W C 0.667 176.976 176.519 -0.350 0.000 0.791 62 W CA -0.794 56.410 57.345 -0.236 0.000 1.650 62 W CB -0.211 29.102 29.460 -0.246 0.000 1.791 62 W HN 0.616 nan 8.180 nan 0.000 0.266 63 T N 0.779 115.290 114.554 -0.072 0.000 2.748 63 T HA -0.100 4.249 4.350 -0.002 0.000 0.304 63 T C 1.445 176.221 174.700 0.126 0.000 1.041 63 T CA -0.132 61.912 62.100 -0.093 0.000 1.033 63 T CB 1.132 69.999 68.868 -0.001 0.000 0.995 63 T HN 0.481 nan 8.240 nan 0.000 0.536 64 E N 0.268 120.618 120.200 0.251 0.000 2.106 64 E HA -0.134 4.216 4.350 -0.002 0.000 0.192 64 E C 2.181 178.893 176.600 0.188 0.000 0.984 64 E CA 1.002 57.579 56.400 0.294 0.000 0.806 64 E CB -0.161 29.689 29.700 0.249 0.000 0.750 64 E HN 0.676 nan 8.360 nan 0.000 0.458 65 A N 0.902 123.813 122.820 0.151 0.000 1.929 65 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 65 A C 1.914 179.615 177.584 0.195 0.000 1.176 65 A CA 1.202 53.326 52.037 0.145 0.000 0.628 65 A CB -0.367 18.701 19.000 0.112 0.000 0.816 65 A HN 0.207 nan 8.150 nan 0.000 0.444 66 N N 0.128 118.964 118.700 0.225 0.000 2.216 66 N HA -0.016 4.723 4.740 -0.002 0.000 0.183 66 N C 1.614 177.280 175.510 0.261 0.000 1.017 66 N CA 0.973 54.228 53.050 0.342 0.000 0.861 66 N CB -0.432 38.249 38.487 0.324 0.000 0.986 66 N HN 0.472 nan 8.380 nan 0.000 0.428 67 L N 0.461 121.849 121.223 0.276 0.000 2.127 67 L HA -0.150 4.189 4.340 -0.002 0.000 0.211 67 L C 2.270 179.191 176.870 0.085 0.000 1.089 67 L CA 1.100 56.014 54.840 0.123 0.000 0.757 67 L CB -0.404 41.729 42.059 0.123 0.000 0.899 67 L HN 0.126 nan 8.230 nan 0.000 0.434 68 A N -0.012 122.875 122.820 0.111 0.000 1.832 68 A HA -0.144 4.175 4.320 -0.002 0.000 0.214 68 A C 2.542 180.180 177.584 0.089 0.000 1.200 68 A CA 1.647 53.738 52.037 0.090 0.000 0.610 68 A CB -0.903 18.152 19.000 0.093 0.000 0.842 68 A HN 0.364 nan 8.150 nan 0.000 0.444 69 A N -1.524 121.379 122.820 0.138 0.000 1.883 69 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 69 A C 2.188 179.828 177.584 0.093 0.000 1.186 69 A CA 1.907 54.062 52.037 0.197 0.000 0.624 69 A CB -0.952 18.284 19.000 0.394 0.000 0.822 69 A HN 0.785 nan 8.150 nan 0.000 0.444 70 Y N 1.118 121.175 120.300 -0.404 0.000 2.145 70 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 70 Y C 2.364 178.157 175.900 -0.179 0.000 1.145 70 Y CA 2.357 60.111 58.100 -0.575 0.000 1.148 70 Y CB -0.326 37.660 38.460 -0.791 0.000 0.981 70 Y HN 0.211 nan 8.280 nan 0.000 0.507 71 V N -1.453 118.408 119.914 -0.088 0.000 3.217 71 V HA -0.088 4.031 4.120 -0.002 0.000 0.264 71 V C 1.649 177.666 176.094 -0.127 0.000 1.135 71 V CA 1.482 63.694 62.300 -0.145 0.000 1.142 71 V CB -0.615 31.209 31.823 0.002 0.000 0.754 71 V HN 0.334 nan 8.190 nan 0.000 0.484 72 K N 1.189 121.541 120.400 -0.081 0.000 2.228 72 K HA 0.055 4.374 4.320 -0.002 0.000 0.202 72 K C 0.611 177.163 176.600 -0.080 0.000 1.051 72 K CA 0.942 57.194 56.287 -0.060 0.000 0.960 72 K CB -0.102 32.396 32.500 -0.003 0.000 0.743 72 K HN 0.550 nan 8.250 nan 0.000 0.458 73 N N -0.402 118.243 118.700 -0.092 0.000 3.354 73 N HA 0.101 4.840 4.740 -0.002 0.000 0.196 73 N C -2.700 172.768 175.510 -0.069 0.000 1.486 73 N CA -0.974 52.039 53.050 -0.062 0.000 0.768 73 N CB 1.045 39.538 38.487 0.009 0.000 1.625 73 N HN -0.269 nan 8.380 nan 0.000 0.636 74 P HA -0.150 nan 4.420 nan 0.000 0.216 74 P C 1.434 178.809 177.300 0.124 0.000 1.150 74 P CA 2.280 65.213 63.100 -0.278 0.000 0.843 74 P CB 0.436 31.908 31.700 -0.380 0.000 0.787 75 K N -0.134 120.328 120.400 0.102 0.000 2.025 75 K HA 0.022 4.341 4.320 -0.002 0.000 0.207 75 K C 2.272 178.954 176.600 0.137 0.000 1.049 75 K CA 1.733 58.102 56.287 0.137 0.000 0.933 75 K CB -1.754 30.805 32.500 0.099 0.000 0.714 75 K HN 0.166 nan 8.250 nan 0.000 0.438 76 A N -0.041 122.851 122.820 0.120 0.000 1.902 76 A HA 0.060 4.380 4.320 -0.002 0.000 0.217 76 A C 2.191 179.871 177.584 0.160 0.000 1.181 76 A CA 1.601 53.704 52.037 0.110 0.000 0.623 76 A CB -0.566 18.484 19.000 0.084 0.000 0.818 76 A HN 0.596 nan 8.150 nan 0.000 0.443 77 F N 0.795 120.795 119.950 0.083 0.000 2.011 77 F HA -0.226 4.300 4.527 -0.002 0.000 0.296 77 F C 2.313 178.166 175.800 0.088 0.000 1.144 77 F CA 2.507 60.585 58.000 0.130 0.000 1.185 77 F CB -0.400 38.767 39.000 0.278 0.000 0.961 77 F HN 0.029 nan 8.300 nan 0.000 0.485 78 V N 0.408 120.504 119.914 0.302 0.000 2.594 78 V HA -0.277 3.842 4.120 -0.002 0.000 0.253 78 V C 2.317 178.405 176.094 -0.010 0.000 1.069 78 V CA 0.947 63.292 62.300 0.075 0.000 1.082 78 V CB -0.743 31.110 31.823 0.050 0.000 0.680 78 V HN 0.325 nan 8.190 nan 0.000 0.469 79 L N 0.189 121.423 121.223 0.019 0.000 1.994 79 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 79 L C 2.514 179.344 176.870 -0.067 0.000 1.071 79 L CA 2.284 57.116 54.840 -0.014 0.000 0.745 79 L CB -1.283 40.784 42.059 0.012 0.000 0.892 79 L HN 0.526 nan 8.230 nan 0.000 0.431 80 E N -0.534 119.607 120.200 -0.098 0.000 2.023 80 E HA -0.241 4.108 4.350 -0.002 0.000 0.196 80 E C 1.961 178.430 176.600 -0.218 0.000 1.003 80 E CA 1.497 57.807 56.400 -0.150 0.000 0.809 80 E CB 0.132 29.738 29.700 -0.156 0.000 0.755 80 E HN 0.202 nan 8.360 nan 0.000 0.449 81 K N 0.092 120.284 120.400 -0.347 0.000 2.243 81 K HA -0.009 4.310 4.320 -0.002 0.000 0.201 81 K C 2.377 178.827 176.600 -0.250 0.000 1.051 81 K CA 1.092 57.145 56.287 -0.389 0.000 0.970 81 K CB 0.176 32.227 32.500 -0.748 0.000 0.755 81 K HN 0.247 nan 8.250 nan 0.000 0.465 82 S N -0.527 115.062 115.700 -0.186 0.000 2.406 82 S HA 0.037 4.506 4.470 -0.002 0.000 0.224 82 S C 1.563 176.109 174.600 -0.090 0.000 1.030 82 S CA 0.852 58.978 58.200 -0.122 0.000 0.958 82 S CB -0.205 62.946 63.200 -0.082 0.000 0.811 82 S HN 0.330 nan 8.310 nan 0.000 0.489 83 G N 1.503 110.252 108.800 -0.085 0.000 2.160 83 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.251 83 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.251 83 G C -0.350 174.527 174.900 -0.039 0.000 1.008 83 G CA 0.319 45.383 45.100 -0.060 0.000 0.724 83 G HN 0.691 nan 8.290 nan 0.000 0.514 84 D N 0.151 120.532 120.400 -0.031 0.000 2.349 84 D HA 0.430 5.069 4.640 -0.002 0.000 0.232 84 D C -0.354 175.945 176.300 -0.002 0.000 1.071 84 D CA -1.965 52.028 54.000 -0.010 0.000 0.832 84 D CB 1.670 42.469 40.800 -0.001 0.000 1.086 84 D HN 0.142 nan 8.370 nan 0.000 0.504 85 P HA -0.053 nan 4.420 nan 0.000 0.233 85 P C 0.458 177.770 177.300 0.019 0.000 1.167 85 P CA 0.248 63.352 63.100 0.007 0.000 0.770 85 P CB 0.460 32.162 31.700 0.004 0.000 0.837 86 K N -0.370 120.043 120.400 0.023 0.000 2.493 86 K HA 0.477 4.796 4.320 -0.002 0.000 0.207 86 K C 1.005 177.634 176.600 0.048 0.000 1.033 86 K CA -0.078 56.229 56.287 0.033 0.000 1.161 86 K CB -0.360 32.158 32.500 0.029 0.000 0.873 86 K HN 0.285 nan 8.250 nan 0.000 0.491 87 A N 1.473 124.322 122.820 0.048 0.000 2.511 87 A HA 0.484 4.803 4.320 -0.002 0.000 0.242 87 A C 0.657 178.299 177.584 0.098 0.000 1.069 87 A CA 0.295 52.373 52.037 0.069 0.000 0.763 87 A CB -0.112 18.914 19.000 0.044 0.000 1.001 87 A HN 0.513 nan 8.150 nan 0.000 0.498 88 K N 0.872 121.357 120.400 0.140 0.000 2.281 88 K HA 0.799 5.118 4.320 -0.002 0.000 0.242 88 K C -0.264 176.494 176.600 0.264 0.000 0.971 88 K CA -0.060 56.326 56.287 0.166 0.000 0.834 88 K CB 1.908 34.496 32.500 0.147 0.000 1.181 88 K HN 1.438 nan 8.250 nan 0.000 0.435 89 S N 0.078 115.949 115.700 0.286 0.000 2.614 89 S HA 0.373 4.842 4.470 -0.002 0.000 0.288 89 S C -0.113 174.653 174.600 0.277 0.000 1.137 89 S CA -0.512 57.939 58.200 0.419 0.000 0.992 89 S CB 1.028 64.483 63.200 0.425 0.000 1.026 89 S HN 0.603 nan 8.310 nan 0.000 0.486 90 K N 3.509 124.054 120.400 0.241 0.000 2.487 90 K HA 0.089 4.408 4.320 -0.002 0.000 0.192 90 K C 1.696 178.381 176.600 0.142 0.000 1.027 90 K CA 0.274 56.651 56.287 0.150 0.000 1.054 90 K CB 0.010 32.579 32.500 0.114 0.000 0.824 90 K HN 0.687 nan 8.250 nan 0.000 0.510 91 M N 0.366 120.081 119.600 0.193 0.000 2.150 91 M HA -0.188 4.291 4.480 -0.002 0.000 0.260 91 M C 1.742 178.131 176.300 0.148 0.000 1.088 91 M CA 3.012 58.417 55.300 0.175 0.000 1.108 91 M CB -0.413 32.324 32.600 0.229 0.000 1.263 91 M HN 0.405 nan 8.290 nan 0.000 0.431 92 T N -0.279 114.349 114.554 0.123 0.000 12.892 92 T HA -0.380 3.969 4.350 -0.002 0.000 0.418 92 T C 0.368 175.121 174.700 0.088 0.000 1.450 92 T CA 1.439 63.592 62.100 0.088 0.000 2.382 92 T CB -2.444 66.474 68.868 0.084 0.000 2.816 92 T HN 0.653 nan 8.240 nan 0.000 0.702 93 F N 3.961 123.910 119.950 -0.002 0.000 2.517 93 F HA 0.349 4.875 4.527 -0.002 0.000 0.398 93 F C 0.694 176.471 175.800 -0.037 0.000 1.005 93 F CA 0.944 58.940 58.000 -0.007 0.000 1.221 93 F CB 0.409 39.417 39.000 0.013 0.000 0.936 93 F HN 0.602 nan 8.300 nan 0.000 0.557 94 K N 6.984 126.952 120.400 -0.720 0.000 2.318 94 K HA 0.527 4.846 4.320 -0.002 0.000 0.249 94 K C -1.154 175.024 176.600 -0.704 0.000 0.942 94 K CA -1.020 54.951 56.287 -0.527 0.000 0.808 94 K CB 2.079 34.382 32.500 -0.330 0.000 1.189 94 K HN 0.541 nan 8.250 nan 0.000 0.428 95 L N 1.932 122.970 121.223 -0.309 0.000 2.292 95 L HA 0.226 4.565 4.340 -0.002 0.000 0.284 95 L C 1.204 177.998 176.870 -0.127 0.000 1.065 95 L CA -0.108 54.634 54.840 -0.163 0.000 0.806 95 L CB 1.342 43.398 42.059 -0.005 0.000 1.175 95 L HN 0.917 nan 8.230 nan 0.000 0.431 96 T N -1.836 112.656 114.554 -0.104 0.000 2.985 96 T HA 0.185 4.534 4.350 -0.002 0.000 0.254 96 T C 0.552 175.229 174.700 -0.038 0.000 1.021 96 T CA -0.280 61.777 62.100 -0.072 0.000 0.957 96 T CB 0.255 69.079 68.868 -0.073 0.000 1.047 96 T HN 0.298 nan 8.240 nan 0.000 0.511 97 K N 1.906 122.290 120.400 -0.026 0.000 2.185 97 K HA 0.320 4.639 4.320 -0.002 0.000 0.269 97 K C -0.204 176.393 176.600 -0.005 0.000 0.987 97 K CA -0.625 55.655 56.287 -0.013 0.000 0.865 97 K CB 1.792 34.287 32.500 -0.009 0.000 1.090 97 K HN -0.105 nan 8.250 nan 0.000 0.450 98 D N 2.010 122.410 120.400 -0.001 0.000 2.178 98 D HA -0.179 4.460 4.640 -0.002 0.000 0.201 98 D C 1.412 177.716 176.300 0.007 0.000 0.980 98 D CA 1.391 55.395 54.000 0.006 0.000 0.842 98 D CB 0.235 41.039 40.800 0.008 0.000 0.948 98 D HN 0.657 nan 8.370 nan 0.000 0.472 99 D N 0.831 121.233 120.400 0.003 0.000 2.097 99 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 99 D C 1.536 177.838 176.300 0.002 0.000 0.984 99 D CA 0.798 54.799 54.000 0.002 0.000 0.826 99 D CB -0.562 40.237 40.800 -0.002 0.000 0.973 99 D HN 0.251 nan 8.370 nan 0.000 0.460 100 E N 0.597 120.799 120.200 0.003 0.000 2.097 100 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 100 E C 2.509 179.119 176.600 0.017 0.000 1.000 100 E CA 0.873 57.278 56.400 0.008 0.000 0.804 100 E CB -0.113 29.597 29.700 0.016 0.000 0.740 100 E HN 0.426 nan 8.360 nan 0.000 0.454 101 I N 0.975 121.556 120.570 0.019 0.000 2.142 101 I HA -0.284 3.885 4.170 -0.002 0.000 0.240 101 I C 2.992 179.125 176.117 0.026 0.000 1.078 101 I CA 1.756 63.072 61.300 0.026 0.000 1.343 101 I CB -0.633 37.381 38.000 0.023 0.000 1.046 101 I HN 0.208 nan 8.210 nan 0.000 0.405 102 E N 1.134 121.346 120.200 0.019 0.000 2.085 102 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 102 E C 1.806 178.409 176.600 0.005 0.000 0.994 102 E CA 1.904 58.313 56.400 0.015 0.000 0.801 102 E CB -0.977 28.730 29.700 0.012 0.000 0.743 102 E HN 0.507 nan 8.360 nan 0.000 0.453 103 N N 0.358 119.059 118.700 0.002 0.000 2.058 103 N HA -0.129 4.610 4.740 -0.002 0.000 0.191 103 N C 2.111 177.627 175.510 0.011 0.000 1.037 103 N CA 2.078 55.125 53.050 -0.004 0.000 0.848 103 N CB -0.683 37.795 38.487 -0.014 0.000 1.021 103 N HN 0.359 nan 8.380 nan 0.000 0.422 104 V N 1.544 121.470 119.914 0.019 0.000 2.324 104 V HA -0.211 3.908 4.120 -0.002 0.000 0.250 104 V C 2.221 178.350 176.094 0.058 0.000 1.060 104 V CA 1.365 63.695 62.300 0.051 0.000 1.042 104 V CB -0.625 31.233 31.823 0.059 0.000 0.650 104 V HN 0.247 nan 8.190 nan 0.000 0.450 105 I N 0.542 121.124 120.570 0.021 0.000 2.315 105 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 105 I C 2.660 178.715 176.117 -0.104 0.000 1.117 105 I CA 1.344 62.634 61.300 -0.016 0.000 1.404 105 I CB -0.515 37.498 38.000 0.022 0.000 1.071 105 I HN 0.288 nan 8.210 nan 0.000 0.419 106 A N 0.008 122.786 122.820 -0.070 0.000 1.930 106 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 106 A C 2.250 179.780 177.584 -0.091 0.000 1.175 106 A CA 1.447 53.420 52.037 -0.107 0.000 0.627 106 A CB -0.817 18.155 19.000 -0.048 0.000 0.815 106 A HN 0.550 nan 8.150 nan 0.000 0.443 107 Y N 0.168 120.374 120.300 -0.157 0.000 2.420 107 Y HA 0.119 4.668 4.550 -0.001 0.000 0.292 107 Y C 1.668 177.457 175.900 -0.185 0.000 1.119 107 Y CA 0.818 58.815 58.100 -0.171 0.000 1.229 107 Y CB -0.194 38.156 38.460 -0.182 0.000 1.026 107 Y HN 0.180 nan 8.280 nan 0.000 0.554 108 L N 0.149 121.180 121.223 -0.321 0.000 2.275 108 L HA -0.173 4.166 4.340 -0.002 0.000 0.215 108 L C 2.046 178.669 176.870 -0.412 0.000 1.119 108 L CA 1.253 55.877 54.840 -0.360 0.000 0.790 108 L CB -0.360 41.622 42.059 -0.128 0.000 0.919 108 L HN 0.102 nan 8.230 nan 0.000 0.443 109 K N -0.787 119.306 120.400 -0.511 0.000 2.432 109 K HA -0.020 4.299 4.320 -0.002 0.000 0.196 109 K C 1.703 178.056 176.600 -0.412 0.000 1.038 109 K CA 0.813 56.702 56.287 -0.664 0.000 0.986 109 K CB 0.059 32.097 32.500 -0.770 0.000 0.782 109 K HN 0.230 nan 8.250 nan 0.000 0.485 110 T N 1.120 115.449 114.554 -0.374 0.000 3.067 110 T HA 0.086 4.435 4.350 -0.002 0.000 0.261 110 T C 0.765 175.298 174.700 -0.279 0.000 1.110 110 T CA 0.499 62.436 62.100 -0.272 0.000 1.113 110 T CB 0.139 68.870 68.868 -0.228 0.000 0.917 110 T HN 0.091 nan 8.240 nan 0.000 0.499 111 L N 2.245 123.222 121.223 -0.411 0.000 2.598 111 L HA 0.443 4.782 4.340 -0.002 0.000 0.241 111 L C 0.681 177.028 176.870 -0.872 0.000 1.244 111 L CA -0.677 53.824 54.840 -0.565 0.000 1.198 111 L CB -1.296 40.456 42.059 -0.513 0.000 1.448 111 L HN 0.231 nan 8.230 nan 0.000 0.406 112 K N 0.000 120.089 120.400 -0.519 0.000 2.780 112 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 112 K CA 0.000 56.107 56.287 -0.300 0.000 0.838 112 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543