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 3e9t_1_B DATA FIRST_RESID 440 DATA SEQUENCE EFIRMYFEPG HYTVMENCGE FEVRVVRRGD ISTYASVEYE TQDGTASAGT DATA SEQUENCE DFVGRKGLLS FPPGVDEQRF RIEVIDDDVF EEDECFYIRL FNPSEGVKLA DATA SEQUENCE VPMIATVMIL DDD 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 440 E HA 0.000 nan 4.350 nan 0.000 0.291 440 E C 0.000 176.542 176.600 -0.097 0.000 1.382 440 E CA 0.000 56.412 56.400 0.020 0.000 0.976 440 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 441 F N 1.211 121.152 119.950 -0.015 0.000 2.798 441 F HA 0.454 4.980 4.527 -0.002 0.000 0.328 441 F C 0.019 175.803 175.800 -0.026 0.000 1.098 441 F CA 0.042 58.033 58.000 -0.015 0.000 1.172 441 F CB 0.961 39.954 39.000 -0.012 0.000 1.072 441 F HN 0.241 nan 8.300 nan 0.000 0.555 442 I N 1.012 121.641 120.570 0.098 0.000 2.545 442 I HA 0.454 4.622 4.170 -0.002 0.000 0.292 442 I C -0.618 175.486 176.117 -0.022 0.000 1.040 442 I CA -0.968 60.342 61.300 0.016 0.000 1.068 442 I CB 1.525 39.507 38.000 -0.031 0.000 1.251 442 I HN -0.263 nan 8.210 nan 0.000 0.424 443 R N 6.187 126.671 120.500 -0.027 0.000 2.711 443 R HA 0.762 5.101 4.340 -0.002 0.000 0.284 443 R C -1.010 175.251 176.300 -0.065 0.000 0.968 443 R CA -0.840 55.264 56.100 0.007 0.000 0.924 443 R CB 2.180 32.545 30.300 0.108 0.000 1.162 443 R HN 0.621 nan 8.270 nan 0.000 0.465 444 M N 2.572 122.140 119.600 -0.053 0.000 2.457 444 M HA 0.523 5.002 4.480 -0.002 0.000 0.300 444 M C -1.435 174.864 176.300 -0.001 0.000 1.141 444 M CA -0.879 54.295 55.300 -0.208 0.000 0.901 444 M CB 2.439 34.843 32.600 -0.326 0.000 1.687 444 M HN 0.627 nan 8.290 nan 0.000 0.449 445 Y N -1.122 119.090 120.300 -0.148 0.000 2.641 445 Y HA 0.618 5.167 4.550 -0.002 0.000 0.333 445 Y C -1.700 174.154 175.900 -0.075 0.000 1.174 445 Y CA -1.695 56.352 58.100 -0.088 0.000 1.057 445 Y CB 0.617 39.082 38.460 0.009 0.000 1.322 445 Y HN 0.450 nan 8.280 nan 0.000 0.457 446 F N 1.759 121.867 119.950 0.263 0.000 2.484 446 F HA 0.349 4.874 4.527 -0.003 0.000 0.360 446 F C 0.490 176.431 175.800 0.236 0.000 1.101 446 F CA 0.502 58.628 58.000 0.211 0.000 1.251 446 F CB 0.838 39.979 39.000 0.235 0.000 1.132 446 F HN 0.603 nan 8.300 nan 0.000 0.570 447 E N 5.222 125.627 120.200 0.341 0.000 2.448 447 E HA 0.297 4.646 4.350 -0.002 0.000 0.288 447 E C -2.815 173.880 176.600 0.159 0.000 0.936 447 E CA -2.200 54.339 56.400 0.230 0.000 0.809 447 E CB 1.473 31.297 29.700 0.206 0.000 1.408 447 E HN 0.163 nan 8.360 nan 0.000 0.393 448 P HA 0.131 nan 4.420 nan 0.000 0.269 448 P C 0.614 177.876 177.300 -0.062 0.000 1.215 448 P CA 0.055 63.084 63.100 -0.119 0.000 0.780 448 P CB 1.001 32.396 31.700 -0.507 0.000 0.898 449 G N -0.020 108.762 108.800 -0.029 0.000 2.683 449 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.213 449 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.213 449 G C 0.022 174.864 174.900 -0.097 0.000 1.142 449 G CA 0.734 45.859 45.100 0.042 0.000 0.793 449 G HN 0.597 nan 8.290 nan 0.000 0.534 450 H N -1.268 117.571 119.070 -0.385 0.000 2.600 450 H HA 0.624 5.179 4.556 -0.001 0.000 0.357 450 H C -1.857 173.063 175.328 -0.681 0.000 1.106 450 H CA -1.079 54.750 56.048 -0.364 0.000 1.193 450 H CB 1.374 30.999 29.762 -0.227 0.000 1.594 450 H HN 0.026 nan 8.280 nan 0.000 0.526 451 Y N 2.512 122.232 120.300 -0.968 0.000 2.361 451 Y HA 0.389 4.938 4.550 -0.001 0.000 0.337 451 Y C -0.303 175.097 175.900 -0.834 0.000 0.965 451 Y CA -0.847 56.843 58.100 -0.683 0.000 1.091 451 Y CB 2.454 40.577 38.460 -0.563 0.000 1.182 451 Y HN 0.563 nan 8.280 nan 0.000 0.450 452 T N 3.961 118.319 114.554 -0.327 0.000 2.779 452 T HA 0.691 5.040 4.350 -0.002 0.000 0.280 452 T C -0.773 173.790 174.700 -0.229 0.000 0.987 452 T CA -0.592 61.382 62.100 -0.209 0.000 0.966 452 T CB 0.902 69.769 68.868 -0.002 0.000 0.933 452 T HN 0.343 nan 8.240 nan 0.000 0.442 453 V N 4.088 123.839 119.914 -0.272 0.000 3.007 453 V HA 0.526 4.645 4.120 -0.002 0.000 0.311 453 V C -0.441 175.580 176.094 -0.122 0.000 1.120 453 V CA -1.220 60.933 62.300 -0.245 0.000 0.980 453 V CB 2.261 33.790 31.823 -0.489 0.000 1.033 453 V HN 0.742 nan 8.190 nan 0.000 0.429 454 M N 1.687 121.251 119.600 -0.061 0.000 2.250 454 M HA 0.314 4.793 4.480 -0.002 0.000 0.344 454 M C 1.357 177.660 176.300 0.006 0.000 1.150 454 M CA 0.070 55.360 55.300 -0.017 0.000 1.147 454 M CB 0.232 32.833 32.600 0.001 0.000 1.498 454 M HN 0.943 nan 8.290 nan 0.000 0.461 455 E N 2.000 122.212 120.200 0.019 0.000 2.209 455 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 455 E C 0.702 177.330 176.600 0.047 0.000 0.993 455 E CA 1.397 57.820 56.400 0.038 0.000 0.819 455 E CB 0.191 29.910 29.700 0.031 0.000 0.745 455 E HN 0.700 nan 8.360 nan 0.000 0.477 456 N N 0.380 119.104 118.700 0.040 0.000 2.295 456 N HA -0.052 4.687 4.740 -0.002 0.000 0.221 456 N C 1.410 176.949 175.510 0.048 0.000 1.129 456 N CA 0.521 53.596 53.050 0.042 0.000 0.836 456 N CB -0.792 37.716 38.487 0.035 0.000 1.040 456 N HN 0.272 nan 8.380 nan 0.000 0.494 457 C N -2.867 116.468 119.300 0.058 0.000 2.456 457 C HA 0.474 4.933 4.460 -0.002 0.000 0.279 457 C C 1.920 176.962 174.990 0.087 0.000 1.427 457 C CA 0.277 59.337 59.018 0.070 0.000 1.778 457 C CB -1.273 26.514 27.740 0.079 0.000 1.842 457 C HN 0.588 nan 8.230 nan 0.000 0.531 458 G N 1.674 110.528 108.800 0.090 0.000 5.155 458 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.239 458 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.239 458 G C -0.023 174.944 174.900 0.112 0.000 1.409 458 G CA 0.861 46.011 45.100 0.083 0.000 0.927 458 G HN 1.146 nan 8.290 nan 0.000 0.710 459 E N -0.154 120.120 120.200 0.123 0.000 2.449 459 E HA 0.704 5.053 4.350 -0.002 0.000 0.278 459 E C -0.684 176.042 176.600 0.211 0.000 0.992 459 E CA -0.923 55.557 56.400 0.133 0.000 0.807 459 E CB 2.105 31.823 29.700 0.030 0.000 1.350 459 E HN 1.230 nan 8.360 nan 0.000 0.462 460 F N -1.222 118.710 119.950 -0.029 0.000 2.650 460 F HA 0.655 5.181 4.527 -0.001 0.000 0.320 460 F C -0.926 174.784 175.800 -0.150 0.000 1.091 460 F CA -1.306 56.651 58.000 -0.072 0.000 0.962 460 F CB 1.560 40.514 39.000 -0.077 0.000 1.363 460 F HN 0.531 nan 8.300 nan 0.000 0.482 461 E N 1.349 121.479 120.200 -0.117 0.000 2.166 461 E HA 0.638 4.987 4.350 -0.002 0.000 0.275 461 E C -1.713 174.646 176.600 -0.401 0.000 0.941 461 E CA -0.867 55.352 56.400 -0.301 0.000 0.784 461 E CB 1.951 31.580 29.700 -0.118 0.000 1.115 461 E HN 0.634 nan 8.360 nan 0.000 0.399 462 V N 4.388 123.821 119.914 -0.802 0.000 2.667 462 V HA 0.534 4.653 4.120 -0.002 0.000 0.308 462 V C -0.200 175.568 176.094 -0.544 0.000 1.048 462 V CA -0.752 61.012 62.300 -0.893 0.000 0.928 462 V CB 1.791 32.731 31.823 -1.471 0.000 1.004 462 V HN 0.665 nan 8.190 nan 0.000 0.444 463 R N 2.344 122.814 120.500 -0.051 0.000 2.575 463 R HA 0.792 5.131 4.340 -0.002 0.000 0.293 463 R C -2.079 174.327 176.300 0.177 0.000 0.983 463 R CA -0.380 55.749 56.100 0.048 0.000 0.887 463 R CB 2.138 32.492 30.300 0.090 0.000 1.184 463 R HN 0.540 nan 8.270 nan 0.000 0.445 464 V N 5.293 125.273 119.914 0.110 0.000 2.540 464 V HA 0.456 4.575 4.120 -0.002 0.000 0.302 464 V C -0.236 175.895 176.094 0.061 0.000 1.035 464 V CA -0.728 61.595 62.300 0.038 0.000 0.873 464 V CB 1.790 33.634 31.823 0.035 0.000 0.992 464 V HN 0.630 nan 8.190 nan 0.000 0.428 465 V N 2.520 122.309 119.914 -0.208 0.000 2.769 465 V HA 0.782 4.901 4.120 -0.002 0.000 0.312 465 V C -0.403 175.359 176.094 -0.553 0.000 1.058 465 V CA -0.859 61.264 62.300 -0.296 0.000 0.952 465 V CB 1.914 33.504 31.823 -0.388 0.000 1.019 465 V HN 0.893 nan 8.190 nan 0.000 0.445 466 R N 3.080 123.300 120.500 -0.467 0.000 2.494 466 R HA 0.605 4.944 4.340 -0.002 0.000 0.305 466 R C -1.334 174.801 176.300 -0.274 0.000 0.959 466 R CA -0.623 55.141 56.100 -0.559 0.000 0.864 466 R CB 1.798 31.604 30.300 -0.823 0.000 1.159 466 R HN 0.903 nan 8.270 nan 0.000 0.446 467 R N 1.866 122.257 120.500 -0.182 0.000 2.686 467 R HA 0.605 4.943 4.340 -0.002 0.000 0.283 467 R C 0.107 176.399 176.300 -0.014 0.000 0.978 467 R CA -0.060 56.013 56.100 -0.045 0.000 0.897 467 R CB 1.860 32.198 30.300 0.063 0.000 1.192 467 R HN 0.971 nan 8.270 nan 0.000 0.457 468 G N 1.761 110.570 108.800 0.014 0.000 2.390 468 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.202 468 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.202 468 G C -0.979 173.948 174.900 0.045 0.000 1.210 468 G CA -0.157 44.974 45.100 0.052 0.000 1.271 468 G HN 0.514 nan 8.290 nan 0.000 0.543 469 D N 1.475 121.908 120.400 0.055 0.000 2.541 469 D HA 0.289 4.928 4.640 -0.002 0.000 0.231 469 D C 1.715 178.016 176.300 0.001 0.000 1.163 469 D CA -0.264 53.751 54.000 0.025 0.000 1.077 469 D CB -0.076 40.735 40.800 0.018 0.000 1.110 469 D HN 0.431 nan 8.370 nan 0.000 0.499 470 I N 1.984 122.557 120.570 0.005 0.000 2.707 470 I HA -0.281 3.888 4.170 -0.002 0.000 0.266 470 I C 1.700 177.826 176.117 0.016 0.000 1.215 470 I CA 1.593 62.898 61.300 0.009 0.000 1.442 470 I CB -0.101 37.907 38.000 0.014 0.000 1.108 470 I HN 0.400 nan 8.210 nan 0.000 0.464 471 S N -3.093 112.614 115.700 0.011 0.000 2.559 471 S HA 0.228 4.696 4.470 -0.002 0.000 0.226 471 S C 0.772 175.387 174.600 0.025 0.000 1.030 471 S CA 0.117 58.324 58.200 0.011 0.000 0.956 471 S CB -0.368 62.827 63.200 -0.008 0.000 0.900 471 S HN 0.453 nan 8.310 nan 0.000 0.510 472 T N -0.805 113.767 114.554 0.031 0.000 2.924 472 T HA 0.601 4.949 4.350 -0.002 0.000 0.291 472 T C -0.862 173.896 174.700 0.095 0.000 1.045 472 T CA -0.803 61.333 62.100 0.060 0.000 1.015 472 T CB 1.183 70.074 68.868 0.040 0.000 1.103 472 T HN 0.220 nan 8.240 nan 0.000 0.496 473 Y N 1.650 121.966 120.300 0.027 0.000 2.511 473 Y HA 0.478 5.027 4.550 -0.002 0.000 0.332 473 Y C -0.061 175.869 175.900 0.049 0.000 1.177 473 Y CA 0.195 58.323 58.100 0.047 0.000 1.422 473 Y CB -0.026 38.454 38.460 0.034 0.000 1.271 473 Y HN 1.093 nan 8.280 nan 0.000 0.550 474 A N 4.136 126.592 122.820 -0.607 0.000 2.539 474 A HA 0.787 5.105 4.320 -0.002 0.000 0.296 474 A C -1.098 176.146 177.584 -0.568 0.000 1.073 474 A CA -0.180 51.600 52.037 -0.428 0.000 0.700 474 A CB 1.241 20.098 19.000 -0.240 0.000 1.296 474 A HN 0.936 nan 8.150 nan 0.000 0.405 475 S N -0.558 115.002 115.700 -0.233 0.000 2.661 475 S HA 0.889 5.358 4.470 -0.002 0.000 0.285 475 S C -1.141 173.446 174.600 -0.021 0.000 1.138 475 S CA -0.535 57.634 58.200 -0.052 0.000 0.855 475 S CB 1.447 64.680 63.200 0.056 0.000 1.136 475 S HN 2.141 nan 8.310 nan 0.000 0.484 476 V N 0.095 120.015 119.914 0.010 0.000 3.120 476 V HA 0.561 4.680 4.120 -0.002 0.000 0.303 476 V C -1.692 174.309 176.094 -0.155 0.000 1.238 476 V CA -0.601 61.650 62.300 -0.083 0.000 1.008 476 V CB 2.183 33.963 31.823 -0.073 0.000 1.064 476 V HN 1.094 nan 8.190 nan 0.000 0.434 477 E N 2.791 122.743 120.200 -0.413 0.000 2.232 477 E HA 0.641 4.990 4.350 -0.002 0.000 0.264 477 E C -1.857 174.404 176.600 -0.564 0.000 0.973 477 E CA -0.483 55.520 56.400 -0.663 0.000 0.849 477 E CB 2.298 31.294 29.700 -1.173 0.000 1.198 477 E HN 0.676 nan 8.360 nan 0.000 0.407 478 Y N -1.412 118.673 120.300 -0.357 0.000 2.581 478 Y HA 0.591 5.140 4.550 -0.002 0.000 0.345 478 Y C -1.191 174.885 175.900 0.293 0.000 1.036 478 Y CA -1.142 56.979 58.100 0.035 0.000 1.042 478 Y CB 1.423 39.868 38.460 -0.025 0.000 1.289 478 Y HN 0.493 nan 8.280 nan 0.000 0.471 479 E N 0.216 120.751 120.200 0.559 0.000 2.335 479 E HA 0.404 4.753 4.350 -0.002 0.000 0.280 479 E C -1.374 175.484 176.600 0.429 0.000 0.918 479 E CA -1.157 55.472 56.400 0.381 0.000 0.765 479 E CB 2.009 31.869 29.700 0.267 0.000 1.218 479 E HN 0.788 nan 8.360 nan 0.000 0.425 480 T N 0.868 115.668 114.554 0.411 0.000 2.900 480 T HA 0.218 4.567 4.350 -0.002 0.000 0.307 480 T C 0.005 174.931 174.700 0.377 0.000 1.065 480 T CA -0.414 61.938 62.100 0.420 0.000 1.105 480 T CB 0.770 69.920 68.868 0.471 0.000 0.979 480 T HN 0.552 nan 8.240 nan 0.000 0.544 481 Q N 0.892 120.940 119.800 0.414 0.000 2.315 481 Q HA 0.309 4.647 4.340 -0.002 0.000 0.273 481 Q C -1.371 174.917 176.000 0.480 0.000 1.053 481 Q CA -1.064 54.963 55.803 0.373 0.000 0.817 481 Q CB 2.087 31.006 28.738 0.302 0.000 1.326 481 Q HN 0.663 nan 8.270 nan 0.000 0.423 482 D N 0.783 121.433 120.400 0.416 0.000 2.382 482 D HA 0.264 4.903 4.640 -0.002 0.000 0.240 482 D C 0.353 176.906 176.300 0.422 0.000 1.146 482 D CA 0.483 54.741 54.000 0.429 0.000 0.897 482 D CB 1.197 42.148 40.800 0.253 0.000 1.197 482 D HN 0.696 nan 8.370 nan 0.000 0.432 483 G N -0.556 108.484 108.800 0.399 0.000 3.069 483 G HA2 0.110 4.069 3.960 -0.002 0.000 0.205 483 G HA3 0.110 4.069 3.960 -0.002 0.000 0.205 483 G C 0.958 175.997 174.900 0.232 0.000 1.771 483 G CA 0.230 45.551 45.100 0.369 0.000 0.739 483 G HN 0.462 nan 8.290 nan 0.000 0.784 484 T N -0.849 113.811 114.554 0.177 0.000 3.043 484 T HA 0.462 4.811 4.350 -0.002 0.000 0.263 484 T C 1.123 175.897 174.700 0.122 0.000 1.094 484 T CA 0.930 63.102 62.100 0.120 0.000 1.127 484 T CB -0.042 68.874 68.868 0.081 0.000 0.905 484 T HN 0.678 nan 8.240 nan 0.000 0.490 485 A N 1.178 124.111 122.820 0.189 0.000 2.310 485 A HA 0.691 5.010 4.320 -0.002 0.000 0.299 485 A C 0.026 177.795 177.584 0.308 0.000 1.147 485 A CA -0.643 51.538 52.037 0.239 0.000 0.818 485 A CB 0.767 19.978 19.000 0.352 0.000 1.096 485 A HN 0.336 nan 8.150 nan 0.000 0.495 486 S N 0.443 116.198 115.700 0.092 0.000 2.526 486 S HA 0.651 5.120 4.470 -0.002 0.000 0.293 486 S C 0.126 174.293 174.600 -0.723 0.000 1.092 486 S CA -0.197 57.928 58.200 -0.125 0.000 0.980 486 S CB 1.713 64.858 63.200 -0.093 0.000 1.048 486 S HN 1.336 nan 8.310 nan 0.000 0.483 487 A N 1.282 123.504 122.820 -0.996 0.000 2.511 487 A HA 0.531 4.849 4.320 -0.002 0.000 0.242 487 A C 1.497 178.719 177.584 -0.603 0.000 1.069 487 A CA 0.577 51.863 52.037 -1.252 0.000 0.763 487 A CB -0.972 17.635 19.000 -0.655 0.000 1.001 487 A HN 1.917 nan 8.150 nan 0.000 0.498 488 G N 1.122 109.614 108.800 -0.513 0.000 2.241 488 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.244 488 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.244 488 G C 1.022 175.793 174.900 -0.216 0.000 0.998 488 G CA 1.339 46.276 45.100 -0.273 0.000 0.621 488 G HN 2.033 nan 8.290 nan 0.000 0.519 489 T N -4.316 110.084 114.554 -0.256 0.000 3.058 489 T HA 0.276 4.625 4.350 -0.002 0.000 0.247 489 T C 1.406 176.026 174.700 -0.133 0.000 0.987 489 T CA 1.381 63.388 62.100 -0.156 0.000 1.062 489 T CB 0.392 69.192 68.868 -0.115 0.000 1.048 489 T HN 0.097 nan 8.240 nan 0.000 0.468 490 D N 0.430 120.721 120.400 -0.183 0.000 2.455 490 D HA 0.305 4.944 4.640 -0.002 0.000 0.228 490 D C 0.082 176.401 176.300 0.032 0.000 1.070 490 D CA 0.306 54.283 54.000 -0.038 0.000 0.881 490 D CB 0.935 41.779 40.800 0.073 0.000 1.087 490 D HN 0.573 nan 8.370 nan 0.000 0.498 491 F N -1.077 118.741 119.950 -0.220 0.000 2.686 491 F HA 0.514 5.040 4.527 -0.002 0.000 0.311 491 F C -1.189 174.501 175.800 -0.183 0.000 1.128 491 F CA -1.463 56.393 58.000 -0.240 0.000 0.946 491 F CB 0.914 39.566 39.000 -0.580 0.000 1.336 491 F HN -0.427 nan 8.300 nan 0.000 0.457 492 V N 2.346 122.287 119.914 0.044 0.000 2.432 492 V HA 0.545 4.663 4.120 -0.002 0.000 0.271 492 V C 0.905 177.074 176.094 0.125 0.000 1.046 492 V CA -0.231 62.062 62.300 -0.013 0.000 0.945 492 V CB 0.584 32.429 31.823 0.035 0.000 0.992 492 V HN 1.101 nan 8.190 nan 0.000 0.471 493 G N 4.743 113.538 108.800 -0.007 0.000 2.353 493 G HA2 0.337 4.296 3.960 -0.002 0.000 0.239 493 G HA3 0.337 4.296 3.960 -0.002 0.000 0.239 493 G C -0.151 174.850 174.900 0.168 0.000 1.295 493 G CA -0.087 45.104 45.100 0.153 0.000 0.884 493 G HN 0.710 nan 8.290 nan 0.000 0.537 494 R N 1.260 121.903 120.500 0.238 0.000 2.626 494 R HA 0.441 4.780 4.340 -0.002 0.000 0.274 494 R C -0.918 175.463 176.300 0.134 0.000 1.031 494 R CA -0.749 55.464 56.100 0.188 0.000 0.898 494 R CB 1.610 32.072 30.300 0.269 0.000 1.222 494 R HN 0.567 nan 8.270 nan 0.000 0.455 495 K N 1.266 121.621 120.400 -0.075 0.000 2.426 495 K HA 0.713 5.032 4.320 -0.002 0.000 0.251 495 K C -0.828 175.391 176.600 -0.635 0.000 0.941 495 K CA -1.006 55.060 56.287 -0.368 0.000 0.808 495 K CB 2.519 34.947 32.500 -0.120 0.000 1.265 495 K HN 0.745 nan 8.250 nan 0.000 0.432 496 G N 0.805 108.869 108.800 -1.227 0.000 2.550 496 G HA2 0.521 4.480 3.960 -0.002 0.000 0.293 496 G HA3 0.521 4.480 3.960 -0.002 0.000 0.293 496 G C -2.332 172.203 174.900 -0.609 0.000 1.402 496 G CA -0.715 43.903 45.100 -0.804 0.000 0.784 496 G HN 0.355 nan 8.290 nan 0.000 0.482 497 L N -0.093 120.982 121.223 -0.247 0.000 2.341 497 L HA 0.823 5.162 4.340 -0.002 0.000 0.278 497 L C -1.325 175.527 176.870 -0.030 0.000 1.005 497 L CA -0.880 53.879 54.840 -0.135 0.000 0.818 497 L CB 1.615 43.622 42.059 -0.086 0.000 1.259 497 L HN 0.339 nan 8.230 nan 0.000 0.418 498 L N 4.165 125.388 121.223 0.001 0.000 2.287 498 L HA 0.534 4.873 4.340 -0.002 0.000 0.287 498 L C -0.035 176.794 176.870 -0.069 0.000 1.022 498 L CA 0.113 54.930 54.840 -0.038 0.000 0.814 498 L CB 1.229 43.314 42.059 0.043 0.000 1.217 498 L HN 0.650 nan 8.230 nan 0.000 0.420 499 S N 3.962 119.560 115.700 -0.171 0.000 2.480 499 S HA 0.615 5.084 4.470 -0.002 0.000 0.286 499 S C -0.635 173.727 174.600 -0.396 0.000 1.180 499 S CA -0.191 57.939 58.200 -0.116 0.000 1.075 499 S CB 0.414 63.694 63.200 0.134 0.000 0.996 499 S HN 0.253 nan 8.310 nan 0.000 0.487 500 F N 4.005 123.732 119.950 -0.371 0.000 2.451 500 F HA 0.371 4.897 4.527 -0.001 0.000 0.367 500 F C -2.290 173.346 175.800 -0.273 0.000 1.100 500 F CA -2.241 55.601 58.000 -0.263 0.000 1.171 500 F CB 0.746 39.594 39.000 -0.253 0.000 1.405 500 F HN 0.313 nan 8.300 nan 0.000 0.482 501 P HA 0.146 nan 4.420 nan 0.000 0.273 501 P C -2.570 174.806 177.300 0.126 0.000 1.250 501 P CA -1.462 61.767 63.100 0.215 0.000 0.793 501 P CB -0.037 31.781 31.700 0.195 0.000 1.011 502 P HA -0.010 nan 4.420 nan 0.000 0.261 502 P C 1.026 178.363 177.300 0.060 0.000 1.173 502 P CA 1.801 64.948 63.100 0.078 0.000 0.760 502 P CB -0.330 31.410 31.700 0.067 0.000 0.783 503 G N 1.488 110.318 108.800 0.050 0.000 2.225 503 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.254 503 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.254 503 G C 0.067 174.997 174.900 0.050 0.000 0.988 503 G CA 0.082 45.206 45.100 0.041 0.000 0.625 503 G HN 0.740 nan 8.290 nan 0.000 0.527 504 V N 1.017 120.974 119.914 0.072 0.000 2.394 504 V HA 0.710 4.829 4.120 -0.002 0.000 0.282 504 V C 0.471 176.679 176.094 0.191 0.000 1.031 504 V CA 0.361 62.716 62.300 0.092 0.000 0.881 504 V CB 1.632 33.476 31.823 0.035 0.000 0.982 504 V HN 0.428 nan 8.190 nan 0.000 0.451 505 D N 3.290 123.788 120.400 0.163 0.000 2.513 505 D HA 0.194 4.833 4.640 -0.002 0.000 0.222 505 D C 0.051 176.479 176.300 0.213 0.000 1.210 505 D CA 0.207 54.303 54.000 0.161 0.000 0.825 505 D CB 0.219 41.045 40.800 0.043 0.000 1.037 505 D HN 0.845 nan 8.370 nan 0.000 0.506 506 E N -0.659 119.695 120.200 0.257 0.000 2.372 506 E HA 0.507 4.855 4.350 -0.002 0.000 0.279 506 E C -1.258 175.343 176.600 0.001 0.000 0.946 506 E CA -1.018 55.508 56.400 0.211 0.000 0.769 506 E CB 1.567 31.311 29.700 0.073 0.000 1.230 506 E HN -0.204 nan 8.360 nan 0.000 0.442 507 Q N 1.416 121.184 119.800 -0.052 0.000 2.359 507 Q HA 0.505 4.844 4.340 -0.002 0.000 0.274 507 Q C -1.105 174.871 176.000 -0.040 0.000 1.074 507 Q CA -0.646 55.032 55.803 -0.210 0.000 0.810 507 Q CB 2.823 31.244 28.738 -0.528 0.000 1.342 507 Q HN 0.601 nan 8.270 nan 0.000 0.427 508 R N 1.276 121.752 120.500 -0.039 0.000 2.750 508 R HA 0.775 5.114 4.340 -0.002 0.000 0.281 508 R C -0.719 175.585 176.300 0.006 0.000 0.972 508 R CA -0.597 55.460 56.100 -0.071 0.000 0.912 508 R CB 1.672 31.922 30.300 -0.082 0.000 1.187 508 R HN 0.569 nan 8.270 nan 0.000 0.464 509 F N -1.836 118.005 119.950 -0.182 0.000 2.662 509 F HA 0.631 5.157 4.527 -0.002 0.000 0.312 509 F C -0.945 174.702 175.800 -0.255 0.000 1.113 509 F CA -1.402 56.478 58.000 -0.199 0.000 0.951 509 F CB 1.398 40.248 39.000 -0.251 0.000 1.344 509 F HN 0.148 nan 8.300 nan 0.000 0.462 510 R N 1.891 122.367 120.500 -0.040 0.000 2.532 510 R HA 0.697 5.036 4.340 -0.002 0.000 0.295 510 R C -1.316 174.881 176.300 -0.173 0.000 0.968 510 R CA -1.022 54.949 56.100 -0.214 0.000 0.916 510 R CB 1.961 32.191 30.300 -0.117 0.000 1.124 510 R HN 0.509 nan 8.270 nan 0.000 0.463 511 I N 2.199 122.480 120.570 -0.482 0.000 2.433 511 I HA 0.235 4.404 4.170 -0.002 0.000 0.292 511 I C 0.080 176.116 176.117 -0.134 0.000 1.001 511 I CA -0.721 60.394 61.300 -0.309 0.000 1.119 511 I CB 1.861 39.561 38.000 -0.501 0.000 1.289 511 I HN 0.556 nan 8.210 nan 0.000 0.438 512 E N 4.476 124.706 120.200 0.050 0.000 2.259 512 E HA 0.428 4.777 4.350 -0.002 0.000 0.281 512 E C -0.871 175.845 176.600 0.193 0.000 1.027 512 E CA -0.510 55.954 56.400 0.106 0.000 0.838 512 E CB 2.069 31.815 29.700 0.075 0.000 1.066 512 E HN 0.242 nan 8.360 nan 0.000 0.401 513 V N 4.701 124.742 119.914 0.212 0.000 2.483 513 V HA 0.291 4.410 4.120 -0.002 0.000 0.295 513 V C 0.100 176.266 176.094 0.121 0.000 1.035 513 V CA -0.658 61.773 62.300 0.219 0.000 0.896 513 V CB 1.300 33.274 31.823 0.253 0.000 0.986 513 V HN 0.584 nan 8.190 nan 0.000 0.447 514 I N 3.714 124.335 120.570 0.086 0.000 2.325 514 I HA 0.272 4.441 4.170 -0.002 0.000 0.291 514 I C -0.128 176.010 176.117 0.034 0.000 1.019 514 I CA -0.106 61.215 61.300 0.035 0.000 1.302 514 I CB 1.036 39.028 38.000 -0.013 0.000 1.401 514 I HN 0.559 nan 8.210 nan 0.000 0.485 515 D N 5.750 126.168 120.400 0.031 0.000 2.210 515 D HA 0.320 4.959 4.640 -0.002 0.000 0.249 515 D C -0.752 175.558 176.300 0.018 0.000 1.078 515 D CA -0.101 53.916 54.000 0.029 0.000 0.875 515 D CB 1.151 41.970 40.800 0.032 0.000 1.175 515 D HN 0.592 nan 8.370 nan 0.000 0.440 516 D N 0.328 120.738 120.400 0.017 0.000 2.781 516 D HA 0.331 4.970 4.640 -0.002 0.000 0.295 516 D C -0.390 175.925 176.300 0.025 0.000 1.143 516 D CA -0.512 53.497 54.000 0.015 0.000 1.076 516 D CB 0.318 41.122 40.800 0.006 0.000 1.444 516 D HN 0.027 nan 8.370 nan 0.000 0.567 517 D N -1.004 119.412 120.400 0.028 0.000 2.395 517 D HA 0.192 4.831 4.640 -0.002 0.000 0.213 517 D C -0.319 176.015 176.300 0.056 0.000 1.110 517 D CA 0.062 54.085 54.000 0.039 0.000 0.835 517 D CB 0.596 41.415 40.800 0.032 0.000 0.965 517 D HN 0.136 nan 8.370 nan 0.000 0.505 518 V N 2.199 122.142 119.914 0.050 0.000 2.432 518 V HA 0.187 4.306 4.120 -0.002 0.000 0.275 518 V C 0.193 176.338 176.094 0.085 0.000 1.043 518 V CA -1.111 61.229 62.300 0.067 0.000 0.925 518 V CB 0.666 32.506 31.823 0.029 0.000 0.985 518 V HN 0.065 nan 8.190 nan 0.000 0.466 519 F N 5.140 125.096 119.950 0.010 0.000 2.578 519 F HA 0.315 4.841 4.527 -0.002 0.000 0.376 519 F C 0.377 176.185 175.800 0.014 0.000 1.085 519 F CA 0.505 58.512 58.000 0.011 0.000 1.260 519 F CB 0.328 39.334 39.000 0.010 0.000 1.095 519 F HN 0.606 nan 8.300 nan 0.000 0.573 520 E N 3.855 123.509 120.200 -0.909 0.000 2.393 520 E HA 0.244 4.592 4.350 -0.002 0.000 0.273 520 E C -1.091 175.000 176.600 -0.848 0.000 0.918 520 E CA -1.060 54.817 56.400 -0.871 0.000 0.773 520 E CB 1.792 31.289 29.700 -0.340 0.000 1.275 520 E HN 0.629 nan 8.360 nan 0.000 0.451 521 E N 0.911 120.780 120.200 -0.552 0.000 2.391 521 E HA 0.077 4.426 4.350 -0.002 0.000 0.255 521 E C -0.725 175.802 176.600 -0.120 0.000 1.187 521 E CA -0.523 55.740 56.400 -0.229 0.000 0.941 521 E CB 0.416 30.051 29.700 -0.108 0.000 1.010 521 E HN 0.329 nan 8.360 nan 0.000 0.458 522 D N 1.871 122.244 120.400 -0.044 0.000 2.458 522 D HA 0.046 4.685 4.640 -0.002 0.000 0.243 522 D C -0.374 175.915 176.300 -0.019 0.000 1.146 522 D CA 0.896 54.881 54.000 -0.024 0.000 0.877 522 D CB 0.432 41.228 40.800 -0.006 0.000 1.176 522 D HN 0.250 nan 8.370 nan 0.000 0.461 523 E N 0.588 120.783 120.200 -0.008 0.000 2.367 523 E HA 0.517 4.866 4.350 -0.002 0.000 0.273 523 E C -1.015 175.594 176.600 0.015 0.000 0.903 523 E CA -0.822 55.588 56.400 0.017 0.000 0.764 523 E CB 1.835 31.557 29.700 0.038 0.000 1.252 523 E HN 0.348 nan 8.360 nan 0.000 0.446 524 C N 1.703 121.003 119.300 0.001 0.000 2.614 524 C HA 0.761 5.220 4.460 -0.002 0.000 0.320 524 C C -0.740 174.184 174.990 -0.110 0.000 1.200 524 C CA -0.756 58.176 59.018 -0.143 0.000 1.700 524 C CB -0.079 27.514 27.740 -0.244 0.000 2.275 524 C HN 0.753 nan 8.230 nan 0.000 0.492 525 F N -0.091 119.553 119.950 -0.509 0.000 2.706 525 F HA 0.902 5.428 4.527 -0.001 0.000 0.328 525 F C -1.562 173.747 175.800 -0.818 0.000 1.123 525 F CA -1.219 56.462 58.000 -0.532 0.000 0.978 525 F CB 0.962 39.715 39.000 -0.412 0.000 1.404 525 F HN 0.506 nan 8.300 nan 0.000 0.497 526 Y N 0.464 120.766 120.300 0.005 0.000 2.609 526 Y HA 0.750 5.299 4.550 -0.002 0.000 0.342 526 Y C -0.741 175.177 175.900 0.030 0.000 1.058 526 Y CA -1.285 56.769 58.100 -0.078 0.000 1.055 526 Y CB 2.375 40.852 38.460 0.028 0.000 1.292 526 Y HN 0.482 nan 8.280 nan 0.000 0.476 527 I N 2.421 123.077 120.570 0.143 0.000 2.499 527 I HA 0.540 4.709 4.170 -0.002 0.000 0.288 527 I C -1.003 175.345 176.117 0.385 0.000 1.048 527 I CA -0.972 60.483 61.300 0.259 0.000 1.062 527 I CB 2.128 40.240 38.000 0.186 0.000 1.238 527 I HN 0.579 nan 8.210 nan 0.000 0.426 528 R N 6.256 127.057 120.500 0.501 0.000 2.637 528 R HA 0.789 5.128 4.340 -0.002 0.000 0.291 528 R C -1.599 175.075 176.300 0.622 0.000 0.963 528 R CA -0.862 55.555 56.100 0.528 0.000 0.901 528 R CB 1.801 32.309 30.300 0.346 0.000 1.160 528 R HN 0.527 nan 8.270 nan 0.000 0.457 529 L N 3.765 125.292 121.223 0.507 0.000 2.350 529 L HA 0.563 4.902 4.340 -0.002 0.000 0.275 529 L C -0.471 176.613 176.870 0.356 0.000 1.099 529 L CA -0.629 54.388 54.840 0.294 0.000 0.808 529 L CB 0.618 42.710 42.059 0.056 0.000 1.149 529 L HN 0.725 nan 8.230 nan 0.000 0.442 530 F N 0.279 120.280 119.950 0.086 0.000 2.779 530 F HA 0.485 5.010 4.527 -0.003 0.000 0.316 530 F C -0.188 175.633 175.800 0.037 0.000 1.164 530 F CA -1.579 56.455 58.000 0.057 0.000 0.924 530 F CB 0.781 39.815 39.000 0.057 0.000 1.348 530 F HN 0.381 nan 8.300 nan 0.000 0.467 531 N N 0.570 119.348 118.700 0.129 0.000 2.714 531 N HA -0.117 4.622 4.740 -0.002 0.000 0.253 531 N C -2.740 172.740 175.510 -0.050 0.000 1.024 531 N CA 0.765 53.828 53.050 0.022 0.000 0.726 531 N CB -1.497 36.972 38.487 -0.029 0.000 0.908 531 N HN 0.620 nan 8.380 nan 0.000 0.542 532 P HA 0.072 nan 4.420 nan 0.000 0.268 532 P C 0.371 177.665 177.300 -0.010 0.000 1.205 532 P CA -0.047 63.032 63.100 -0.035 0.000 0.771 532 P CB 0.703 32.388 31.700 -0.025 0.000 0.858 533 S N 1.277 116.972 115.700 -0.010 0.000 2.617 533 S HA 0.072 4.540 4.470 -0.002 0.000 0.259 533 S C 0.270 174.885 174.600 0.025 0.000 1.301 533 S CA -0.760 57.455 58.200 0.026 0.000 0.984 533 S CB 0.224 63.462 63.200 0.063 0.000 0.954 533 S HN 0.618 nan 8.310 nan 0.000 0.572 534 E N -0.062 120.164 120.200 0.043 0.000 2.529 534 E HA 0.300 4.649 4.350 -0.002 0.000 0.259 534 E C 1.206 177.831 176.600 0.042 0.000 0.966 534 E CA 0.653 57.078 56.400 0.042 0.000 0.937 534 E CB -0.624 29.105 29.700 0.048 0.000 0.923 534 E HN 1.158 nan 8.360 nan 0.000 0.468 535 G N 2.500 111.327 108.800 0.046 0.000 2.213 535 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.236 535 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.236 535 G C 0.057 174.983 174.900 0.043 0.000 0.991 535 G CA 0.049 45.188 45.100 0.065 0.000 0.629 535 G HN 0.985 nan 8.290 nan 0.000 0.517 536 V N 0.530 120.448 119.914 0.007 0.000 2.435 536 V HA 0.831 4.950 4.120 -0.002 0.000 0.290 536 V C -0.096 175.988 176.094 -0.016 0.000 1.030 536 V CA -0.314 61.971 62.300 -0.024 0.000 0.881 536 V CB 1.641 33.414 31.823 -0.083 0.000 0.983 536 V HN 0.418 nan 8.190 nan 0.000 0.445 537 K N 6.165 126.555 120.400 -0.016 0.000 2.323 537 K HA 0.582 4.901 4.320 -0.002 0.000 0.259 537 K C -0.712 175.889 176.600 0.001 0.000 0.947 537 K CA -0.809 55.475 56.287 -0.006 0.000 0.819 537 K CB 1.527 34.021 32.500 -0.011 0.000 1.109 537 K HN 0.874 nan 8.250 nan 0.000 0.429 538 L N 2.688 123.919 121.223 0.014 0.000 2.483 538 L HA 0.283 4.622 4.340 -0.002 0.000 0.275 538 L C 0.301 177.203 176.870 0.052 0.000 1.220 538 L CA -0.147 54.714 54.840 0.035 0.000 0.833 538 L CB 0.836 42.926 42.059 0.052 0.000 1.102 538 L HN 0.783 nan 8.230 nan 0.000 0.490 539 A N 1.945 124.821 122.820 0.093 0.000 2.479 539 A HA 0.677 4.996 4.320 -0.002 0.000 0.296 539 A C -0.796 176.817 177.584 0.049 0.000 1.121 539 A CA -0.570 51.492 52.037 0.042 0.000 0.743 539 A CB 1.520 20.512 19.000 -0.013 0.000 1.323 539 A HN 0.326 nan 8.150 nan 0.000 0.415 540 V N 2.995 122.899 119.914 -0.017 0.000 2.572 540 V HA 0.298 4.417 4.120 -0.002 0.000 0.291 540 V C -1.784 174.289 176.094 -0.035 0.000 1.039 540 V CA -0.536 61.772 62.300 0.013 0.000 1.055 540 V CB 0.689 32.505 31.823 -0.012 0.000 0.969 540 V HN 0.800 nan 8.190 nan 0.000 0.482 541 P HA 0.288 nan 4.420 nan 0.000 0.293 541 P C 0.103 177.633 177.300 0.384 0.000 1.300 541 P CA -0.473 62.760 63.100 0.222 0.000 0.792 541 P CB 1.166 33.005 31.700 0.233 0.000 0.925 542 M N 1.690 121.488 119.600 0.329 0.000 2.333 542 M HA 0.353 4.832 4.480 -0.002 0.000 0.257 542 M C -0.376 176.248 176.300 0.540 0.000 1.078 542 M CA 0.474 55.995 55.300 0.368 0.000 1.005 542 M CB 0.333 33.057 32.600 0.207 0.000 1.444 542 M HN 0.030 nan 8.290 nan 0.000 0.496 543 I N 2.108 122.940 120.570 0.436 0.000 2.418 543 I HA 0.586 4.755 4.170 -0.002 0.000 0.287 543 I C -0.252 175.932 176.117 0.111 0.000 1.008 543 I CA -0.937 60.556 61.300 0.321 0.000 1.104 543 I CB 1.980 40.087 38.000 0.178 0.000 1.264 543 I HN 0.166 nan 8.210 nan 0.000 0.438 544 A N 4.523 127.140 122.820 -0.339 0.000 2.310 544 A HA 0.714 5.033 4.320 -0.002 0.000 0.299 544 A C -0.047 177.443 177.584 -0.158 0.000 1.147 544 A CA -0.222 51.520 52.037 -0.493 0.000 0.818 544 A CB 0.585 18.884 19.000 -1.168 0.000 1.096 544 A HN 0.651 nan 8.150 nan 0.000 0.495 545 T N 1.494 115.989 114.554 -0.098 0.000 2.824 545 T HA 0.547 4.896 4.350 -0.002 0.000 0.280 545 T C -0.579 173.821 174.700 -0.499 0.000 0.995 545 T CA -0.256 61.736 62.100 -0.181 0.000 1.009 545 T CB 1.160 70.103 68.868 0.126 0.000 0.955 545 T HN 0.462 nan 8.240 nan 0.000 0.452 546 V N 4.148 123.588 119.914 -0.790 0.000 2.525 546 V HA 0.504 4.623 4.120 -0.002 0.000 0.299 546 V C -0.337 175.336 176.094 -0.701 0.000 1.034 546 V CA -0.915 60.834 62.300 -0.918 0.000 0.863 546 V CB 1.590 32.548 31.823 -1.442 0.000 0.999 546 V HN 0.942 nan 8.190 nan 0.000 0.423 547 M N 6.620 125.936 119.600 -0.473 0.000 2.205 547 M HA 0.678 5.157 4.480 -0.002 0.000 0.344 547 M C -1.409 174.781 176.300 -0.184 0.000 1.085 547 M CA -0.043 55.127 55.300 -0.217 0.000 1.001 547 M CB 1.149 33.725 32.600 -0.040 0.000 1.626 547 M HN 0.558 nan 8.290 nan 0.000 0.442 548 I N 6.307 126.829 120.570 -0.079 0.000 2.321 548 I HA 0.333 4.502 4.170 -0.002 0.000 0.291 548 I C -0.957 175.146 176.117 -0.024 0.000 0.998 548 I CA -0.634 60.646 61.300 -0.033 0.000 1.227 548 I CB 1.269 39.309 38.000 0.066 0.000 1.368 548 I HN 0.690 nan 8.210 nan 0.000 0.466 549 L N 5.356 126.562 121.223 -0.027 0.000 2.295 549 L HA 0.416 4.755 4.340 -0.002 0.000 0.285 549 L C -0.205 176.667 176.870 0.003 0.000 1.035 549 L CA -0.608 54.226 54.840 -0.010 0.000 0.806 549 L CB 1.336 43.391 42.059 -0.007 0.000 1.214 549 L HN 0.529 nan 8.230 nan 0.000 0.426 550 D N 1.055 121.460 120.400 0.007 0.000 2.339 550 D HA 0.044 4.683 4.640 -0.002 0.000 0.245 550 D C 0.286 176.619 176.300 0.055 0.000 1.115 550 D CA -0.045 53.967 54.000 0.020 0.000 0.917 550 D CB 1.069 41.863 40.800 -0.010 0.000 1.192 550 D HN 0.661 nan 8.370 nan 0.000 0.428 551 D N 0.921 121.357 120.400 0.060 0.000 2.469 551 D HA 0.038 4.677 4.640 -0.002 0.000 0.213 551 D C -0.403 175.944 176.300 0.079 0.000 1.135 551 D CA -0.190 53.847 54.000 0.062 0.000 0.834 551 D CB 0.112 40.938 40.800 0.043 0.000 1.009 551 D HN 0.234 nan 8.370 nan 0.000 0.507 552 D N 0.000 120.468 120.400 0.113 0.000 6.856 552 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 552 D CA 0.000 54.075 54.000 0.125 0.000 0.868 552 D CB 0.000 40.880 40.800 0.134 0.000 0.688 552 D HN 0.000 nan 8.370 nan 0.000 0.683