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 1oqs_1_H DATA FIRST_RESID 1 DATA SEQUENCE NLFQFARMIN GKLGXAFSVW NYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYGGVKXGcX NXXXXXXPKL AIYSYSFQRG NIVcGRXNNG cLRTIcEcDR DATA SEQUENCE VAANcFHQNK NTYNKEYKFL SSXSKcRQRS EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.613 175.510 0.171 0.000 1.280 1 N CA 0.000 53.065 53.050 0.024 0.000 0.885 1 N CB 0.000 38.499 38.487 0.019 0.000 1.341 2 L N -0.587 120.777 121.223 0.236 0.000 2.131 2 L HA 0.002 4.339 4.340 -0.004 0.000 0.210 2 L C 1.986 179.013 176.870 0.262 0.000 1.092 2 L CA 1.406 56.435 54.840 0.315 0.000 0.759 2 L CB -0.470 41.765 42.059 0.294 0.000 0.903 2 L HN 0.564 nan 8.230 nan 0.000 0.435 3 F N 0.839 120.845 119.950 0.093 0.000 2.161 3 F HA -0.304 4.221 4.527 -0.003 0.000 0.300 3 F C 2.537 178.376 175.800 0.066 0.000 1.089 3 F CA 1.749 59.789 58.000 0.067 0.000 1.282 3 F CB -0.002 39.030 39.000 0.054 0.000 1.010 3 F HN 0.103 nan 8.300 nan 0.000 0.485 4 Q N -1.030 118.912 119.800 0.236 0.000 2.123 4 Q HA -0.125 4.213 4.340 -0.004 0.000 0.196 4 Q C 2.123 178.161 176.000 0.063 0.000 0.958 4 Q CA 1.107 56.971 55.803 0.103 0.000 0.841 4 Q CB -0.474 28.177 28.738 -0.146 0.000 0.915 4 Q HN 0.453 nan 8.270 nan 0.000 0.455 5 F N 1.891 121.836 119.950 -0.009 0.000 2.120 5 F HA -0.209 4.316 4.527 -0.004 0.000 0.300 5 F C 2.128 177.885 175.800 -0.072 0.000 1.095 5 F CA 1.320 59.312 58.000 -0.012 0.000 1.249 5 F CB -0.719 38.325 39.000 0.073 0.000 0.995 5 F HN 0.016 nan 8.300 nan 0.000 0.480 6 A N 0.263 123.025 122.820 -0.096 0.000 1.933 6 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 6 A C 2.419 179.857 177.584 -0.243 0.000 1.175 6 A CA 1.713 53.571 52.037 -0.299 0.000 0.628 6 A CB -0.679 18.109 19.000 -0.353 0.000 0.814 6 A HN 0.441 nan 8.150 nan 0.000 0.444 7 R N -1.242 119.160 120.500 -0.163 0.000 2.090 7 R HA 0.039 4.377 4.340 -0.004 0.000 0.228 7 R C 2.248 178.660 176.300 0.187 0.000 1.110 7 R CA 1.418 57.505 56.100 -0.022 0.000 0.973 7 R CB -0.306 30.039 30.300 0.075 0.000 0.869 7 R HN 0.554 nan 8.270 nan 0.000 0.440 8 M N 0.050 119.746 119.600 0.161 0.000 2.117 8 M HA -0.172 4.306 4.480 -0.004 0.000 0.262 8 M C 2.153 178.562 176.300 0.181 0.000 1.065 8 M CA 1.710 57.158 55.300 0.248 0.000 1.114 8 M CB -0.245 32.374 32.600 0.032 0.000 1.361 8 M HN 0.132 nan 8.290 nan 0.000 0.408 9 I N 0.338 120.884 120.570 -0.040 0.000 2.202 9 I HA -0.301 3.866 4.170 -0.004 0.000 0.242 9 I C 2.072 178.167 176.117 -0.038 0.000 1.091 9 I CA 1.013 62.255 61.300 -0.096 0.000 1.368 9 I CB -0.592 37.241 38.000 -0.278 0.000 1.058 9 I HN 0.331 nan 8.210 nan 0.000 0.410 10 N N 1.208 119.853 118.700 -0.091 0.000 2.120 10 N HA -0.130 4.607 4.740 -0.004 0.000 0.188 10 N C 1.932 177.374 175.510 -0.113 0.000 1.024 10 N CA 1.654 54.633 53.050 -0.119 0.000 0.852 10 N CB -0.847 37.524 38.487 -0.193 0.000 1.003 10 N HN 0.420 nan 8.380 nan 0.000 0.424 11 G N 1.507 110.236 108.800 -0.119 0.000 2.450 11 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.220 11 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.220 11 G C 1.738 176.553 174.900 -0.143 0.000 1.130 11 G CA 0.790 45.658 45.100 -0.387 0.000 0.760 11 G HN 0.209 nan 8.290 nan 0.000 0.557 12 K N -0.510 119.957 120.400 0.111 0.000 2.128 12 K HA 0.206 4.523 4.320 -0.004 0.000 0.202 12 K C 2.177 178.833 176.600 0.094 0.000 1.050 12 K CA 0.492 56.829 56.287 0.083 0.000 0.966 12 K CB -0.189 32.350 32.500 0.065 0.000 0.759 12 K HN 0.298 nan 8.250 nan 0.000 0.454 13 L N -1.106 120.176 121.223 0.099 0.000 2.609 13 L HA 0.260 4.598 4.340 -0.004 0.000 0.230 13 L C 0.845 177.747 176.870 0.053 0.000 1.087 13 L CA 0.432 55.349 54.840 0.127 0.000 0.874 13 L CB 0.591 42.731 42.059 0.134 0.000 1.114 13 L HN 0.300 nan 8.230 nan 0.000 0.488 17 F N -0.746 119.237 119.950 0.055 0.000 2.571 17 F HA -0.291 4.234 4.527 -0.004 0.000 0.515 17 F C 1.971 177.798 175.800 0.045 0.000 0.532 17 F CA 1.403 59.504 58.000 0.168 0.000 1.158 17 F CB -2.133 36.962 39.000 0.159 0.000 1.848 17 F HN 0.512 nan 8.300 nan 0.000 0.266 18 S N 0.123 115.863 115.700 0.068 0.000 2.383 18 S HA -0.158 4.309 4.470 -0.004 0.000 0.229 18 S C 2.053 176.616 174.600 -0.061 0.000 1.030 18 S CA 1.189 59.391 58.200 0.004 0.000 1.002 18 S CB -0.497 62.723 63.200 0.033 0.000 0.829 18 S HN 0.460 nan 8.310 nan 0.000 0.467 19 V N 0.926 120.681 119.914 -0.266 0.000 2.453 19 V HA -0.200 3.918 4.120 -0.004 0.000 0.252 19 V C 1.458 177.353 176.094 -0.333 0.000 1.068 19 V CA 1.709 63.784 62.300 -0.375 0.000 1.070 19 V CB -0.656 30.732 31.823 -0.725 0.000 0.664 19 V HN 0.751 nan 8.190 nan 0.000 0.461 20 W N -0.255 121.067 121.300 0.036 0.000 2.611 20 W HA -0.004 4.653 4.660 -0.005 0.000 0.251 20 W C 2.078 178.539 176.519 -0.097 0.000 1.265 20 W CA 0.507 57.863 57.345 0.018 0.000 1.295 20 W CB -0.588 28.906 29.460 0.057 0.000 1.129 20 W HN 0.272 nan 8.180 nan 0.000 0.630 21 N N -0.701 117.894 118.700 -0.176 0.000 2.494 21 N HA -0.075 4.663 4.740 -0.004 0.000 0.182 21 N C 0.210 175.298 175.510 -0.703 0.000 1.076 21 N CA 0.884 53.622 53.050 -0.520 0.000 0.908 21 N CB -0.266 37.574 38.487 -1.078 0.000 0.967 21 N HN 0.244 nan 8.380 nan 0.000 0.449 22 Y N -0.645 119.593 120.300 -0.104 0.000 2.660 22 Y HA 0.304 4.852 4.550 -0.003 0.000 0.254 22 Y C 1.336 177.247 175.900 0.017 0.000 1.176 22 Y CA -0.548 57.446 58.100 -0.177 0.000 1.195 22 Y CB 0.374 38.552 38.460 -0.470 0.000 1.190 22 Y HN -0.098 nan 8.280 nan 0.000 0.535 23 I N -0.786 119.878 120.570 0.158 0.000 2.617 23 I HA -0.061 4.106 4.170 -0.004 0.000 0.256 23 I C 0.667 176.965 176.117 0.300 0.000 1.167 23 I CA 0.918 62.389 61.300 0.285 0.000 1.469 23 I CB -0.333 37.889 38.000 0.370 0.000 1.098 23 I HN 0.063 nan 8.210 nan 0.000 0.436 24 S N -0.412 115.380 115.700 0.153 0.000 2.461 24 S HA 0.375 4.843 4.470 -0.004 0.000 0.245 24 S C -1.569 173.027 174.600 -0.005 0.000 1.039 24 S CA -0.404 57.871 58.200 0.124 0.000 1.077 24 S CB 0.142 63.419 63.200 0.128 0.000 1.171 24 S HN 0.131 nan 8.310 nan 0.000 0.433 25 Y N 3.824 124.092 120.300 -0.055 0.000 2.399 25 Y HA 0.536 5.083 4.550 -0.004 0.000 0.327 25 Y C 0.242 176.119 175.900 -0.039 0.000 1.111 25 Y CA 0.681 58.712 58.100 -0.114 0.000 1.047 25 Y CB 1.145 39.509 38.460 -0.160 0.000 1.259 25 Y HN 1.220 nan 8.280 nan 0.000 0.434 26 G N 2.532 111.122 108.800 -0.350 0.000 2.641 26 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.254 26 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.254 26 G C 0.647 175.484 174.900 -0.104 0.000 1.315 26 G CA -0.119 44.834 45.100 -0.245 0.000 0.907 26 G HN 1.026 nan 8.290 nan 0.000 0.572 27 c N -0.924 117.604 118.600 -0.120 0.000 2.594 27 c HA 0.382 4.950 4.570 -0.004 0.000 0.265 27 c C 1.942 175.741 174.090 -0.484 0.000 1.351 27 c CA 1.373 57.539 56.329 -0.272 0.000 1.744 27 c CB -1.280 41.023 42.510 -0.345 0.000 1.890 27 c HN 0.493 nan 8.230 nan 0.000 0.551 28 Y N -1.771 118.615 120.300 0.143 0.000 2.512 28 Y HA 0.229 4.776 4.550 -0.004 0.000 0.268 28 Y C 1.425 177.458 175.900 0.222 0.000 1.102 28 Y CA -0.237 57.982 58.100 0.198 0.000 1.261 28 Y CB -0.031 38.586 38.460 0.261 0.000 1.250 28 Y HN 0.073 nan 8.280 nan 0.000 0.506 29 c N 2.120 120.935 118.600 0.358 0.000 2.464 29 c HA 0.620 5.187 4.570 -0.004 0.000 0.370 29 c C 1.269 175.540 174.090 0.301 0.000 1.267 29 c CA 0.329 56.864 56.329 0.344 0.000 1.781 29 c CB -0.789 41.922 42.510 0.335 0.000 2.431 29 c HN 0.881 nan 8.230 nan 0.000 0.556 30 G N 3.233 112.217 108.800 0.307 0.000 2.578 30 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.232 30 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.232 30 G C -0.634 174.441 174.900 0.291 0.000 1.176 30 G CA -0.213 45.106 45.100 0.365 0.000 0.968 30 G HN 0.610 nan 8.290 nan 0.000 0.583 31 W N 3.383 124.771 121.300 0.148 0.000 2.237 31 W HA 0.600 5.258 4.660 -0.004 0.000 0.420 31 W C 1.002 177.565 176.519 0.073 0.000 0.635 31 W CA 0.296 57.713 57.345 0.119 0.000 2.255 31 W CB 0.236 29.768 29.460 0.120 0.000 1.432 31 W HN 0.883 nan 8.180 nan 0.000 0.643 32 G N -0.625 108.278 108.800 0.173 0.000 3.414 32 G HA2 0.548 4.505 3.960 -0.004 0.000 0.189 32 G HA3 0.548 4.505 3.960 -0.004 0.000 0.189 32 G C 0.707 175.591 174.900 -0.026 0.000 1.329 32 G CA -0.007 45.117 45.100 0.040 0.000 0.851 32 G HN 0.486 nan 8.290 nan 0.000 0.671 33 G N -1.107 107.581 108.800 -0.187 0.000 2.148 33 G HA2 0.125 4.083 3.960 -0.004 0.000 0.157 33 G HA3 0.125 4.083 3.960 -0.004 0.000 0.157 33 G C -0.008 174.835 174.900 -0.095 0.000 1.012 33 G CA 0.840 45.903 45.100 -0.063 0.000 0.677 33 G HN 1.244 nan 8.290 nan 0.000 0.506 34 Q N -1.293 118.295 119.800 -0.354 0.000 2.630 34 Q HA 0.664 5.002 4.340 -0.004 0.000 0.295 34 Q C 0.548 176.452 176.000 -0.160 0.000 0.944 34 Q CA -0.086 55.654 55.803 -0.105 0.000 0.766 34 Q CB 1.553 30.276 28.738 -0.025 0.000 1.471 34 Q HN 1.945 nan 8.270 nan 0.000 0.416 35 G N 0.328 109.146 108.800 0.030 0.000 2.593 35 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.237 35 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.237 35 G C -0.810 174.165 174.900 0.125 0.000 1.312 35 G CA -0.239 44.879 45.100 0.030 0.000 0.896 35 G HN 0.815 nan 8.290 nan 0.000 0.574 36 T N 3.562 118.147 114.554 0.053 0.000 2.767 36 T HA 0.597 4.945 4.350 -0.004 0.000 0.284 36 T C -2.285 172.440 174.700 0.042 0.000 0.973 36 T CA -0.494 61.611 62.100 0.010 0.000 0.996 36 T CB 1.710 70.552 68.868 -0.044 0.000 0.927 36 T HN 0.493 nan 8.240 nan 0.000 0.456 37 P HA 0.080 nan 4.420 nan 0.000 0.264 37 P C 0.758 178.026 177.300 -0.053 0.000 1.183 37 P CA -0.174 62.967 63.100 0.068 0.000 0.763 37 P CB 0.596 32.260 31.700 -0.060 0.000 0.807 38 K N 1.885 122.197 120.400 -0.146 0.000 2.243 38 K HA 0.008 4.325 4.320 -0.004 0.000 0.201 38 K C 0.599 177.064 176.600 -0.225 0.000 1.051 38 K CA 1.297 57.378 56.287 -0.342 0.000 0.970 38 K CB -0.140 31.790 32.500 -0.951 0.000 0.755 38 K HN 0.668 nan 8.250 nan 0.000 0.465 39 D N -2.999 117.354 120.400 -0.079 0.000 2.946 39 D HA 0.206 4.844 4.640 -0.004 0.000 0.337 39 D C 0.536 176.897 176.300 0.101 0.000 1.332 39 D CA -0.130 53.902 54.000 0.054 0.000 0.935 39 D CB 0.061 40.963 40.800 0.171 0.000 1.440 39 D HN -0.182 nan 8.370 nan 0.000 0.540 40 A N -0.315 122.577 122.820 0.121 0.000 1.898 40 A HA -0.043 4.275 4.320 -0.004 0.000 0.216 40 A C 1.974 179.656 177.584 0.163 0.000 1.181 40 A CA 2.468 54.576 52.037 0.119 0.000 0.620 40 A CB -1.349 17.714 19.000 0.106 0.000 0.819 40 A HN 0.596 nan 8.150 nan 0.000 0.442 41 T N -0.085 114.579 114.554 0.184 0.000 2.720 41 T HA -0.164 4.184 4.350 -0.004 0.000 0.268 41 T C 1.705 176.557 174.700 0.252 0.000 1.037 41 T CA 1.751 63.966 62.100 0.192 0.000 1.144 41 T CB -0.412 68.449 68.868 -0.011 0.000 0.864 41 T HN 0.544 nan 8.240 nan 0.000 0.444 42 D N 0.611 121.184 120.400 0.289 0.000 2.144 42 D HA -0.078 4.560 4.640 -0.004 0.000 0.199 42 D C 2.274 178.754 176.300 0.301 0.000 0.984 42 D CA 0.918 55.114 54.000 0.326 0.000 0.834 42 D CB -0.168 40.762 40.800 0.216 0.000 0.955 42 D HN 0.294 nan 8.370 nan 0.000 0.465 43 R N -0.418 120.206 120.500 0.206 0.000 2.092 43 R HA -0.093 4.245 4.340 -0.004 0.000 0.231 43 R C 2.332 178.753 176.300 0.201 0.000 1.119 43 R CA 1.445 57.647 56.100 0.169 0.000 0.970 43 R CB -0.489 29.864 30.300 0.089 0.000 0.864 43 R HN 0.226 nan 8.270 nan 0.000 0.440 44 c N -0.106 118.619 118.600 0.208 0.000 2.385 44 c HA -0.229 4.338 4.570 -0.004 0.000 0.275 44 c C 2.865 177.066 174.090 0.185 0.000 1.199 44 c CA 0.752 57.179 56.329 0.164 0.000 1.782 44 c CB -1.218 41.434 42.510 0.237 0.000 2.068 44 c HN 0.683 nan 8.230 nan 0.000 0.471 45 c N -0.645 118.156 118.600 0.335 0.000 2.475 45 c HA -0.015 4.553 4.570 -0.004 0.000 0.279 45 c C 2.410 176.637 174.090 0.228 0.000 1.322 45 c CA 0.528 57.061 56.329 0.340 0.000 1.734 45 c CB -1.582 41.200 42.510 0.453 0.000 2.005 45 c HN 0.666 nan 8.230 nan 0.000 0.495 46 F N 2.002 121.937 119.950 -0.026 0.000 2.095 46 F HA -0.181 4.344 4.527 -0.003 0.000 0.298 46 F C 2.226 177.900 175.800 -0.210 0.000 1.104 46 F CA 1.865 59.641 58.000 -0.374 0.000 1.232 46 F CB -0.564 38.031 39.000 -0.675 0.000 0.987 46 F HN 0.027 nan 8.300 nan 0.000 0.475 47 V N 0.469 120.319 119.914 -0.106 0.000 2.392 47 V HA -0.352 3.766 4.120 -0.004 0.000 0.249 47 V C 2.588 178.528 176.094 -0.258 0.000 1.059 47 V CA 2.355 64.537 62.300 -0.198 0.000 1.051 47 V CB -1.075 30.720 31.823 -0.048 0.000 0.658 47 V HN 0.561 nan 8.190 nan 0.000 0.455 48 H N -0.126 118.771 119.070 -0.287 0.000 2.389 48 H HA -0.146 4.408 4.556 -0.004 0.000 0.299 48 H C 2.032 177.075 175.328 -0.476 0.000 1.081 48 H CA 1.816 57.621 56.048 -0.404 0.000 1.345 48 H CB 0.142 29.676 29.762 -0.380 0.000 1.393 48 H HN 0.414 nan 8.280 nan 0.000 0.520 49 D N 0.048 120.237 120.400 -0.353 0.000 2.117 49 D HA -0.112 4.526 4.640 -0.004 0.000 0.198 49 D C 2.541 178.634 176.300 -0.345 0.000 0.982 49 D CA 0.964 54.769 54.000 -0.325 0.000 0.828 49 D CB -0.698 40.006 40.800 -0.160 0.000 0.967 49 D HN 0.353 nan 8.370 nan 0.000 0.464 50 c N 0.269 118.591 118.600 -0.463 0.000 2.413 50 c HA -0.169 4.398 4.570 -0.004 0.000 0.277 50 c C 3.026 176.960 174.090 -0.261 0.000 1.265 50 c CA 0.244 56.338 56.329 -0.391 0.000 1.752 50 c CB -1.026 41.183 42.510 -0.503 0.000 1.998 50 c HN 0.488 nan 8.230 nan 0.000 0.489 51 c N -0.408 118.013 118.600 -0.297 0.000 2.453 51 c HA -0.106 4.461 4.570 -0.004 0.000 0.277 51 c C 2.665 176.694 174.090 -0.102 0.000 1.262 51 c CA 0.933 57.129 56.329 -0.222 0.000 1.718 51 c CB -1.496 40.845 42.510 -0.282 0.000 2.031 51 c HN 0.643 nan 8.230 nan 0.000 0.480 52 Y N 1.407 121.487 120.300 -0.367 0.000 2.274 52 Y HA 0.021 4.569 4.550 -0.003 0.000 0.290 52 Y C 2.691 178.472 175.900 -0.198 0.000 1.145 52 Y CA 1.339 59.262 58.100 -0.295 0.000 1.203 52 Y CB -1.449 36.815 38.460 -0.328 0.000 0.984 52 Y HN 0.449 nan 8.280 nan 0.000 0.533 53 G N -0.878 107.912 108.800 -0.017 0.000 2.448 53 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.219 53 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.219 53 G C 1.999 176.863 174.900 -0.059 0.000 1.127 53 G CA 0.823 45.894 45.100 -0.049 0.000 0.766 53 G HN 0.510 nan 8.290 nan 0.000 0.552 54 G N -0.289 108.469 108.800 -0.069 0.000 2.598 54 G HA2 0.179 4.136 3.960 -0.004 0.000 0.215 54 G HA3 0.179 4.136 3.960 -0.004 0.000 0.215 54 G C 0.468 175.330 174.900 -0.062 0.000 1.131 54 G CA 0.144 45.204 45.100 -0.067 0.000 0.785 54 G HN 0.294 nan 8.290 nan 0.000 0.539 55 V N 1.333 121.206 119.914 -0.067 0.000 2.530 55 V HA 0.325 4.442 4.120 -0.004 0.000 0.282 55 V C 0.132 176.184 176.094 -0.070 0.000 1.048 55 V CA -0.439 61.814 62.300 -0.078 0.000 0.997 55 V CB 1.443 33.197 31.823 -0.114 0.000 0.987 55 V HN 0.052 nan 8.190 nan 0.000 0.477 69 K N 1.010 121.318 120.400 -0.153 0.000 2.147 69 K HA 0.104 4.421 4.320 -0.004 0.000 0.205 69 K C 1.380 177.981 176.600 0.000 0.000 1.049 69 K CA 1.503 57.786 56.287 -0.007 0.000 0.936 69 K CB -0.408 32.101 32.500 0.016 0.000 0.722 69 K HN 0.308 nan 8.250 nan 0.000 0.446 70 L N -0.679 120.520 121.223 -0.039 0.000 2.731 70 L HA 0.418 4.755 4.340 -0.004 0.000 0.240 70 L C 0.292 177.133 176.870 -0.048 0.000 1.120 70 L CA -0.288 54.535 54.840 -0.028 0.000 0.913 70 L CB 0.418 42.463 42.059 -0.024 0.000 1.213 70 L HN 0.026 nan 8.230 nan 0.000 0.515 71 A N 1.268 124.049 122.820 -0.064 0.000 2.363 71 A HA 0.633 4.951 4.320 -0.004 0.000 0.270 71 A C -0.275 177.258 177.584 -0.084 0.000 1.121 71 A CA -0.141 51.862 52.037 -0.055 0.000 0.800 71 A CB 0.216 19.186 19.000 -0.049 0.000 1.052 71 A HN 0.172 nan 8.150 nan 0.000 0.493 72 I N 3.159 123.679 120.570 -0.083 0.000 2.362 72 I HA 0.386 4.553 4.170 -0.004 0.000 0.289 72 I C -0.555 175.522 176.117 -0.067 0.000 0.994 72 I CA -0.546 60.659 61.300 -0.159 0.000 1.158 72 I CB 1.011 38.951 38.000 -0.101 0.000 1.315 72 I HN 0.808 nan 8.210 nan 0.000 0.451 73 Y N 3.659 124.000 120.300 0.068 0.000 2.699 73 Y HA 0.738 5.286 4.550 -0.004 0.000 0.326 73 Y C 0.102 176.082 175.900 0.133 0.000 1.141 73 Y CA -1.853 56.286 58.100 0.066 0.000 1.246 73 Y CB 0.614 39.096 38.460 0.037 0.000 1.426 73 Y HN 0.403 nan 8.280 nan 0.000 0.559 74 S N 0.804 116.767 115.700 0.439 0.000 2.454 74 S HA 0.756 5.224 4.470 -0.004 0.000 0.306 74 S C -1.454 173.391 174.600 0.409 0.000 1.100 74 S CA -0.341 58.055 58.200 0.327 0.000 1.087 74 S CB 0.154 63.445 63.200 0.152 0.000 1.019 74 S HN 0.945 nan 8.310 nan 0.000 0.480 75 Y N 0.855 121.266 120.300 0.184 0.000 2.689 75 Y HA 0.803 5.351 4.550 -0.004 0.000 0.333 75 Y C -0.765 175.179 175.900 0.074 0.000 1.208 75 Y CA -0.593 57.567 58.100 0.099 0.000 1.055 75 Y CB 0.625 39.164 38.460 0.131 0.000 1.304 75 Y HN 0.836 nan 8.280 nan 0.000 0.455 76 S N -0.017 115.600 115.700 -0.138 0.000 2.727 76 S HA 0.750 5.217 4.470 -0.004 0.000 0.278 76 S C -2.000 172.577 174.600 -0.038 0.000 1.186 76 S CA -0.960 57.116 58.200 -0.207 0.000 0.836 76 S CB 1.627 64.774 63.200 -0.088 0.000 1.186 76 S HN 0.590 nan 8.310 nan 0.000 0.499 77 F N 1.274 121.218 119.950 -0.010 0.000 2.458 77 F HA 0.551 5.076 4.527 -0.004 0.000 0.336 77 F C 0.250 176.047 175.800 -0.004 0.000 1.114 77 F CA -0.238 57.776 58.000 0.025 0.000 0.987 77 F CB 2.092 41.106 39.000 0.023 0.000 1.130 77 F HN 0.504 nan 8.300 nan 0.000 0.458 78 Q N 3.539 123.427 119.800 0.145 0.000 2.347 78 Q HA 0.451 4.789 4.340 -0.004 0.000 0.265 78 Q C -0.486 175.561 176.000 0.079 0.000 1.024 78 Q CA -0.941 54.912 55.803 0.082 0.000 0.731 78 Q CB 1.746 30.504 28.738 0.033 0.000 1.245 78 Q HN 0.583 nan 8.270 nan 0.000 0.472 79 R N 1.246 121.791 120.500 0.074 0.000 3.333 79 R HA -0.266 4.071 4.340 -0.004 0.000 0.256 79 R C 0.779 177.121 176.300 0.070 0.000 1.010 79 R CA 0.669 56.801 56.100 0.054 0.000 0.680 79 R CB -2.062 28.258 30.300 0.032 0.000 1.102 79 R HN 1.188 nan 8.270 nan 0.000 0.440 80 G N -0.890 107.982 108.800 0.120 0.000 2.189 80 G HA2 -0.422 3.535 3.960 -0.004 0.000 0.267 80 G HA3 -0.422 3.535 3.960 -0.004 0.000 0.267 80 G C -0.063 174.952 174.900 0.190 0.000 0.975 80 G CA 0.447 45.633 45.100 0.144 0.000 0.644 80 G HN 0.575 nan 8.290 nan 0.000 0.537 81 N N -0.008 118.776 118.700 0.140 0.000 2.426 81 N HA 0.567 5.304 4.740 -0.004 0.000 0.275 81 N C 0.484 175.943 175.510 -0.085 0.000 1.019 81 N CA -0.708 52.362 53.050 0.033 0.000 0.941 81 N CB 0.479 38.965 38.487 -0.003 0.000 1.123 81 N HN 0.242 nan 8.380 nan 0.000 0.486 82 I N 2.799 123.209 120.570 -0.267 0.000 2.598 82 I HA 0.035 4.203 4.170 -0.004 0.000 0.284 82 I C -0.430 175.530 176.117 -0.260 0.000 1.140 82 I CA -0.015 60.967 61.300 -0.530 0.000 1.420 82 I CB 0.373 38.095 38.000 -0.463 0.000 1.387 82 I HN 0.193 nan 8.210 nan 0.000 0.553 83 V N 6.603 126.400 119.914 -0.195 0.000 2.482 83 V HA 0.194 4.312 4.120 -0.004 0.000 0.295 83 V C -0.156 175.913 176.094 -0.041 0.000 1.026 83 V CA -0.755 61.489 62.300 -0.094 0.000 0.856 83 V CB 1.500 33.289 31.823 -0.056 0.000 1.001 83 V HN 0.801 nan 8.190 nan 0.000 0.424 84 c N 4.636 123.198 118.600 -0.063 0.000 2.632 84 c HA 0.546 5.114 4.570 -0.004 0.000 0.415 84 c C 1.544 175.628 174.090 -0.009 0.000 1.332 84 c CA 0.579 56.878 56.329 -0.049 0.000 1.874 84 c CB -0.118 42.314 42.510 -0.130 0.000 2.596 84 c HN 1.098 nan 8.230 nan 0.000 0.590 85 G N 3.761 112.586 108.800 0.043 0.000 2.666 85 G HA2 0.434 4.391 3.960 -0.004 0.000 0.207 85 G HA3 0.434 4.391 3.960 -0.004 0.000 0.207 85 G C 0.116 175.025 174.900 0.015 0.000 1.481 85 G CA -0.527 44.591 45.100 0.031 0.000 1.071 85 G HN 0.883 nan 8.290 nan 0.000 0.572 89 N N 0.273 118.977 118.700 0.006 0.000 2.430 89 N HA 0.644 5.382 4.740 -0.004 0.000 0.292 89 N C 0.999 176.503 175.510 -0.010 0.000 1.051 89 N CA 0.983 54.030 53.050 -0.005 0.000 0.917 89 N CB 1.466 39.951 38.487 -0.003 0.000 1.164 89 N HN 0.844 nan 8.380 nan 0.000 0.484 90 G N 0.984 109.773 108.800 -0.019 0.000 2.527 90 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.268 90 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.268 90 G C 1.435 176.316 174.900 -0.032 0.000 1.175 90 G CA 0.374 45.460 45.100 -0.024 0.000 0.962 90 G HN 0.870 nan 8.290 nan 0.000 0.560 91 c N 0.589 119.169 118.600 -0.034 0.000 2.419 91 c HA 0.276 4.844 4.570 -0.004 0.000 0.281 91 c C 2.946 177.012 174.090 -0.040 0.000 1.336 91 c CA 1.654 57.955 56.329 -0.047 0.000 1.770 91 c CB -1.812 40.666 42.510 -0.053 0.000 1.929 91 c HN 0.612 nan 8.230 nan 0.000 0.509 92 L N 0.802 122.019 121.223 -0.010 0.000 2.131 92 L HA -0.117 4.221 4.340 -0.004 0.000 0.210 92 L C 3.261 180.120 176.870 -0.019 0.000 1.092 92 L CA 1.908 56.767 54.840 0.032 0.000 0.759 92 L CB -0.794 41.305 42.059 0.067 0.000 0.903 92 L HN 0.446 nan 8.230 nan 0.000 0.435 93 R N -0.227 120.246 120.500 -0.045 0.000 2.075 93 R HA -0.109 4.229 4.340 -0.004 0.000 0.226 93 R C 2.162 178.390 176.300 -0.120 0.000 1.114 93 R CA 1.661 57.711 56.100 -0.083 0.000 0.972 93 R CB -0.207 30.057 30.300 -0.060 0.000 0.869 93 R HN 0.192 nan 8.270 nan 0.000 0.437 94 T N 1.596 116.092 114.554 -0.096 0.000 2.684 94 T HA -0.118 4.230 4.350 -0.004 0.000 0.267 94 T C 1.873 176.498 174.700 -0.125 0.000 1.036 94 T CA 1.684 63.722 62.100 -0.102 0.000 1.148 94 T CB -0.145 68.673 68.868 -0.083 0.000 0.863 94 T HN 0.188 nan 8.240 nan 0.000 0.436 95 I N 0.630 121.126 120.570 -0.124 0.000 2.179 95 I HA -0.203 3.965 4.170 -0.004 0.000 0.242 95 I C 2.902 178.865 176.117 -0.257 0.000 1.088 95 I CA 0.904 62.131 61.300 -0.121 0.000 1.357 95 I CB -0.441 37.517 38.000 -0.070 0.000 1.051 95 I HN 0.381 nan 8.210 nan 0.000 0.409 96 c N 1.029 119.300 118.600 -0.548 0.000 2.413 96 c HA -0.206 4.362 4.570 -0.004 0.000 0.277 96 c C 2.823 176.583 174.090 -0.549 0.000 1.265 96 c CA 1.726 57.394 56.329 -1.102 0.000 1.752 96 c CB -0.823 41.017 42.510 -1.116 0.000 1.998 96 c HN 0.528 nan 8.230 nan 0.000 0.489 97 E N 0.020 120.020 120.200 -0.333 0.000 2.051 97 E HA -0.150 4.198 4.350 -0.004 0.000 0.192 97 E C 2.177 178.654 176.600 -0.205 0.000 0.991 97 E CA 2.149 58.411 56.400 -0.231 0.000 0.799 97 E CB -0.796 28.805 29.700 -0.164 0.000 0.748 97 E HN 0.732 nan 8.360 nan 0.000 0.449 98 c N 1.039 119.531 118.600 -0.180 0.000 2.398 98 c HA -0.152 4.415 4.570 -0.004 0.000 0.276 98 c C 2.183 176.163 174.090 -0.184 0.000 1.222 98 c CA 1.103 57.325 56.329 -0.178 0.000 1.746 98 c CB -1.030 41.391 42.510 -0.149 0.000 2.039 98 c HN 0.525 nan 8.230 nan 0.000 0.470 99 D N -0.067 120.190 120.400 -0.238 0.000 2.084 99 D HA -0.116 4.522 4.640 -0.004 0.000 0.196 99 D C 2.310 178.470 176.300 -0.234 0.000 0.985 99 D CA 0.954 54.714 54.000 -0.399 0.000 0.826 99 D CB -0.572 40.079 40.800 -0.248 0.000 0.978 99 D HN 0.470 nan 8.370 nan 0.000 0.456 100 R N 0.842 121.203 120.500 -0.232 0.000 2.083 100 R HA -0.137 4.201 4.340 -0.004 0.000 0.237 100 R C 2.081 178.277 176.300 -0.173 0.000 1.137 100 R CA 1.266 57.247 56.100 -0.197 0.000 0.951 100 R CB -0.446 29.726 30.300 -0.214 0.000 0.851 100 R HN 0.044 nan 8.270 nan 0.000 0.434 101 V N 1.228 121.036 119.914 -0.176 0.000 2.287 101 V HA -0.256 3.861 4.120 -0.004 0.000 0.248 101 V C 2.583 178.551 176.094 -0.210 0.000 1.053 101 V CA 2.035 64.240 62.300 -0.159 0.000 1.027 101 V CB -0.853 30.888 31.823 -0.137 0.000 0.646 101 V HN 0.595 nan 8.190 nan 0.000 0.447 102 A N -0.261 122.393 122.820 -0.277 0.000 1.933 102 A HA -0.096 4.221 4.320 -0.004 0.000 0.218 102 A C 2.391 179.519 177.584 -0.760 0.000 1.175 102 A CA 2.106 53.836 52.037 -0.511 0.000 0.628 102 A CB -0.703 17.907 19.000 -0.650 0.000 0.814 102 A HN 0.578 nan 8.150 nan 0.000 0.444 103 A N 0.236 122.832 122.820 -0.372 0.000 1.873 103 A HA -0.155 4.163 4.320 -0.004 0.000 0.215 103 A C 1.921 179.400 177.584 -0.175 0.000 1.186 103 A CA 1.641 53.497 52.037 -0.303 0.000 0.616 103 A CB -0.592 18.363 19.000 -0.074 0.000 0.823 103 A HN 0.521 nan 8.150 nan 0.000 0.442 104 N N -0.170 118.450 118.700 -0.133 0.000 2.104 104 N HA -0.170 4.568 4.740 -0.004 0.000 0.190 104 N C 1.788 177.301 175.510 0.005 0.000 1.024 104 N CA 1.495 54.517 53.050 -0.046 0.000 0.853 104 N CB -1.110 37.339 38.487 -0.064 0.000 1.008 104 N HN 0.579 nan 8.380 nan 0.000 0.424 105 c N 0.518 119.062 118.600 -0.093 0.000 2.413 105 c HA -0.090 4.477 4.570 -0.004 0.000 0.276 105 c C 2.470 176.611 174.090 0.085 0.000 1.248 105 c CA 0.394 56.703 56.329 -0.034 0.000 1.742 105 c CB -1.516 40.940 42.510 -0.091 0.000 2.017 105 c HN 0.261 nan 8.230 nan 0.000 0.481 106 F N 0.435 120.342 119.950 -0.072 0.000 2.134 106 F HA -0.067 4.458 4.527 -0.003 0.000 0.299 106 F C 2.522 178.321 175.800 -0.002 0.000 1.097 106 F CA 1.756 59.675 58.000 -0.135 0.000 1.264 106 F CB -1.754 36.936 39.000 -0.515 0.000 1.001 106 F HN 0.484 nan 8.300 nan 0.000 0.479 107 H N 0.614 119.754 119.070 0.118 0.000 2.321 107 H HA -0.194 4.360 4.556 -0.003 0.000 0.300 107 H C 2.234 177.607 175.328 0.076 0.000 1.087 107 H CA 2.024 58.121 56.048 0.082 0.000 1.319 107 H CB -0.297 29.495 29.762 0.049 0.000 1.379 107 H HN 0.385 nan 8.280 nan 0.000 0.501 108 Q N 0.171 120.036 119.800 0.107 0.000 2.135 108 Q HA -0.117 4.221 4.340 -0.004 0.000 0.204 108 Q C 0.912 176.922 176.000 0.015 0.000 0.981 108 Q CA 1.539 57.371 55.803 0.048 0.000 0.856 108 Q CB 0.124 28.916 28.738 0.090 0.000 0.902 108 Q HN 0.455 nan 8.270 nan 0.000 0.425 109 N N 0.482 119.225 118.700 0.072 0.000 2.251 109 N HA -0.001 4.737 4.740 -0.004 0.000 0.217 109 N C 0.739 176.312 175.510 0.106 0.000 1.124 109 N CA 0.218 53.323 53.050 0.091 0.000 0.843 109 N CB 0.393 38.959 38.487 0.133 0.000 1.024 109 N HN 0.402 nan 8.380 nan 0.000 0.501 110 K N 0.582 121.018 120.400 0.059 0.000 2.211 110 K HA -0.088 4.230 4.320 -0.004 0.000 0.204 110 K C 0.875 177.516 176.600 0.067 0.000 1.047 110 K CA 1.208 57.533 56.287 0.065 0.000 0.935 110 K CB -0.254 32.237 32.500 -0.016 0.000 0.728 110 K HN 0.131 nan 8.250 nan 0.000 0.452 111 N N 0.688 119.411 118.700 0.039 0.000 2.512 111 N HA -0.059 4.679 4.740 -0.004 0.000 0.183 111 N C 0.459 176.018 175.510 0.083 0.000 1.073 111 N CA 1.231 54.309 53.050 0.047 0.000 0.911 111 N CB 0.194 38.693 38.487 0.019 0.000 0.964 111 N HN 0.455 nan 8.380 nan 0.000 0.447 112 T N -3.325 111.298 114.554 0.115 0.000 3.129 112 T HA 0.052 4.400 4.350 -0.004 0.000 0.267 112 T C 0.089 174.902 174.700 0.189 0.000 1.018 112 T CA -0.559 61.618 62.100 0.129 0.000 0.903 112 T CB -0.547 68.391 68.868 0.118 0.000 1.067 112 T HN 0.107 nan 8.240 nan 0.000 0.549 113 Y N 3.318 123.659 120.300 0.068 0.000 2.805 113 Y HA 0.240 4.787 4.550 -0.005 0.000 0.331 113 Y C 0.155 176.135 175.900 0.134 0.000 1.241 113 Y CA -0.151 57.996 58.100 0.078 0.000 1.546 113 Y CB 0.246 38.685 38.460 -0.034 0.000 1.248 113 Y HN 0.151 nan 8.280 nan 0.000 0.559 114 N N 5.993 124.684 118.700 -0.015 0.000 2.518 114 N HA 0.136 4.873 4.740 -0.004 0.000 0.254 114 N C 0.414 175.782 175.510 -0.237 0.000 0.979 114 N CA -0.379 52.608 53.050 -0.106 0.000 0.930 114 N CB 1.142 39.465 38.487 -0.273 0.000 1.152 114 N HN 0.767 nan 8.380 nan 0.000 0.505 115 K N 1.302 121.675 120.400 -0.046 0.000 2.189 115 K HA -0.170 4.147 4.320 -0.004 0.000 0.207 115 K C 0.838 177.331 176.600 -0.179 0.000 1.046 115 K CA 1.386 57.658 56.287 -0.024 0.000 0.928 115 K CB 0.284 32.820 32.500 0.060 0.000 0.720 115 K HN 0.581 nan 8.250 nan 0.000 0.458 116 E N -0.445 119.582 120.200 -0.288 0.000 2.331 116 E HA -0.193 4.155 4.350 -0.004 0.000 0.199 116 E C 1.064 177.436 176.600 -0.381 0.000 1.008 116 E CA 1.051 57.245 56.400 -0.342 0.000 0.843 116 E CB -0.048 29.365 29.700 -0.478 0.000 0.761 116 E HN 0.470 nan 8.360 nan 0.000 0.507 117 Y N 0.872 120.909 120.300 -0.439 0.000 2.466 117 Y HA 0.154 4.704 4.550 -0.000 0.000 0.272 117 Y C 0.686 176.182 175.900 -0.672 0.000 1.169 117 Y CA -0.247 57.461 58.100 -0.654 0.000 1.285 117 Y CB 0.046 37.849 38.460 -1.096 0.000 1.078 117 Y HN -0.175 nan 8.280 nan 0.000 0.523 118 K N 0.015 120.189 120.400 -0.377 0.000 2.202 118 K HA 0.161 4.479 4.320 -0.004 0.000 0.264 118 K C -0.380 176.090 176.600 -0.216 0.000 1.010 118 K CA -0.507 55.509 56.287 -0.452 0.000 0.940 118 K CB 0.187 32.265 32.500 -0.703 0.000 0.983 118 K HN -0.010 nan 8.250 nan 0.000 0.475 119 F N 0.043 119.997 119.950 0.007 0.000 2.829 119 F HA -0.259 4.265 4.527 -0.006 0.000 0.237 119 F C -0.123 175.670 175.800 -0.011 0.000 1.017 119 F CA 0.075 58.080 58.000 0.008 0.000 0.882 119 F CB -1.774 37.226 39.000 -0.000 0.000 0.795 119 F HN 0.385 nan 8.300 nan 0.000 0.848 120 L N 0.639 121.921 121.223 0.098 0.000 2.397 120 L HA 0.304 4.641 4.340 -0.004 0.000 0.271 120 L C 1.049 177.955 176.870 0.059 0.000 1.148 120 L CA -0.205 54.666 54.840 0.053 0.000 0.825 120 L CB 1.264 43.316 42.059 -0.011 0.000 1.117 120 L HN 0.509 nan 8.230 nan 0.000 0.456 121 S N 1.597 117.322 115.700 0.042 0.000 2.580 121 S HA 0.229 4.696 4.470 -0.004 0.000 0.274 121 S C 0.373 174.984 174.600 0.018 0.000 1.329 121 S CA -0.657 57.563 58.200 0.034 0.000 1.036 121 S CB 1.439 64.654 63.200 0.024 0.000 0.919 121 S HN 0.722 nan 8.310 nan 0.000 0.515 125 K N 0.876 121.272 120.400 -0.008 0.000 2.459 125 K HA 0.363 4.681 4.320 -0.004 0.000 0.193 125 K C 0.115 176.694 176.600 -0.035 0.000 1.030 125 K CA 0.609 56.887 56.287 -0.016 0.000 1.026 125 K CB 0.038 32.530 32.500 -0.013 0.000 0.809 125 K HN 0.546 nan 8.250 nan 0.000 0.504 126 c N 0.970 119.547 118.600 -0.039 0.000 2.778 126 c HA 0.329 4.897 4.570 -0.004 0.000 0.252 126 c C 1.232 175.300 174.090 -0.036 0.000 1.693 126 c CA -0.684 55.609 56.329 -0.059 0.000 1.724 126 c CB -0.827 41.620 42.510 -0.104 0.000 3.153 126 c HN 0.305 nan 8.230 nan 0.000 0.493 127 R N 0.219 120.708 120.500 -0.019 0.000 2.310 127 R HA 0.053 4.390 4.340 -0.004 0.000 0.202 127 R C 0.292 176.592 176.300 -0.000 0.000 0.933 127 R CA 0.140 56.237 56.100 -0.006 0.000 1.054 127 R CB 0.079 30.378 30.300 -0.001 0.000 0.985 127 R HN 0.610 nan 8.270 nan 0.000 0.489 128 Q N 0.961 120.759 119.800 -0.004 0.000 2.421 128 Q HA 0.048 4.385 4.340 -0.004 0.000 0.255 128 Q C -0.095 175.914 176.000 0.014 0.000 1.013 128 Q CA -0.264 55.540 55.803 0.001 0.000 0.895 128 Q CB 0.383 29.117 28.738 -0.007 0.000 1.271 128 Q HN -0.117 nan 8.270 nan 0.000 0.460 129 R N 0.850 121.359 120.500 0.015 0.000 2.486 129 R HA 0.007 4.345 4.340 -0.004 0.000 0.303 129 R C -0.838 175.486 176.300 0.040 0.000 0.958 129 R CA 0.549 56.664 56.100 0.026 0.000 1.077 129 R CB 0.032 30.343 30.300 0.018 0.000 0.921 129 R HN 0.588 nan 8.270 nan 0.000 0.406 130 S N 3.849 119.592 115.700 0.072 0.000 2.516 130 S HA -0.015 4.453 4.470 -0.004 0.000 0.282 130 S C -0.036 174.626 174.600 0.103 0.000 1.286 130 S CA -0.435 57.843 58.200 0.129 0.000 1.066 130 S CB 0.565 63.880 63.200 0.192 0.000 0.884 130 S HN 0.656 nan 8.310 nan 0.000 0.491 131 E N 2.049 122.271 120.200 0.037 0.000 2.437 131 E HA -0.046 4.301 4.350 -0.004 0.000 0.263 131 E C 0.174 176.884 176.600 0.182 0.000 1.030 131 E CA 0.075 56.453 56.400 -0.036 0.000 0.934 131 E CB 0.466 29.898 29.700 -0.447 0.000 0.943 131 E HN 0.582 nan 8.360 nan 0.000 0.444 132 Q N 2.898 122.797 119.800 0.166 0.000 2.227 132 Q HA 0.223 4.560 4.340 -0.004 0.000 0.245 132 Q C -0.790 175.362 176.000 0.253 0.000 0.926 132 Q CA -0.985 54.933 55.803 0.193 0.000 0.895 132 Q CB 1.093 29.889 28.738 0.096 0.000 1.230 132 Q HN 0.682 nan 8.270 nan 0.000 0.450 133 c N 0.000 118.669 118.600 0.116 0.000 2.653 133 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 133 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 133 c CB 0.000 42.422 42.510 -0.146 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568