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 2cpe_1_A DATA FIRST_RESID 346 DATA SEQUENCE GSSGSSGDPD EDSDNSAIYV QGLNDSVTLD DLADFFKQCG VVKMNKRTGQ DATA SEQUENCE PMIHIYLDKE TGKPKGDATV SYEDPPTAKA AVEWFDGKDF QGSKLKVSLA DATA SEQUENCE RKKPPMNSGP SSG 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 346 G HA2 0.000 nan 3.960 nan 0.000 0.244 346 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 346 G C 0.000 174.900 174.900 0.000 0.000 0.946 346 G CA 0.000 45.100 45.100 0.000 0.000 0.502 347 S N 1.088 116.788 115.700 0.000 0.000 2.593 347 S HA 0.241 4.712 4.470 0.000 0.000 0.297 347 S C -0.227 174.373 174.600 0.000 0.000 1.112 347 S CA -0.725 57.475 58.200 0.000 0.000 1.043 347 S CB 2.063 65.263 63.200 0.000 0.000 1.054 347 S HN -0.206 8.104 8.310 0.000 0.000 0.516 348 S N 3.069 118.769 115.700 0.000 0.000 2.513 348 S HA 0.052 4.522 4.470 0.000 0.000 0.276 348 S C 0.087 174.687 174.600 0.000 0.000 1.254 348 S CA 0.571 58.771 58.200 0.000 0.000 1.053 348 S CB 0.199 63.400 63.200 0.000 0.000 0.958 348 S HN 0.157 8.467 8.310 0.000 0.000 0.491 349 G N 4.568 113.368 108.800 0.000 0.000 3.172 349 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 349 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 349 G C -1.181 173.719 174.900 0.000 0.000 1.009 349 G CA -0.573 44.527 45.100 0.000 0.000 0.787 349 G HN 0.187 8.478 8.290 0.000 0.000 0.559 350 S N 3.245 118.945 115.700 0.000 0.000 2.681 350 S HA -0.013 4.458 4.470 0.001 0.000 0.313 350 S C -0.267 174.334 174.600 0.000 0.000 1.137 350 S CA 0.124 58.324 58.200 0.000 0.000 1.045 350 S CB 0.093 63.294 63.200 0.001 0.000 1.208 350 S HN 0.112 8.422 8.310 0.000 0.000 0.523 351 S N 6.457 122.157 115.700 0.000 0.000 3.170 351 S HA 0.048 4.519 4.470 0.000 0.000 0.257 351 S C 0.067 174.668 174.600 0.001 0.000 1.284 351 S CA -0.547 57.654 58.200 0.000 0.000 0.973 351 S CB -0.165 63.035 63.200 0.000 0.000 1.330 351 S HN 0.189 8.499 8.310 0.001 0.000 0.493 352 G N 6.565 115.365 108.800 0.001 0.000 3.000 352 G HA2 -0.202 3.759 3.960 0.001 0.000 0.686 352 G HA3 -0.202 3.759 3.960 0.001 0.000 0.686 352 G C -1.458 173.443 174.900 0.001 0.000 1.114 352 G CA -0.220 44.880 45.100 0.001 0.000 0.902 352 G HN -0.363 7.927 8.290 0.001 0.000 0.564 353 D N 0.930 121.330 120.400 0.001 0.000 2.198 353 D HA 0.248 4.888 4.640 0.001 0.000 0.247 353 D C -1.456 174.845 176.300 0.001 0.000 1.010 353 D CA -2.303 51.697 54.000 0.001 0.000 0.880 353 D CB 0.629 41.430 40.800 0.001 0.000 1.209 353 D HN -0.346 8.025 8.370 0.001 0.000 0.451 354 P HA 0.250 4.671 4.420 0.002 0.000 0.272 354 P C -1.736 175.565 177.300 0.002 0.000 1.223 354 P CA 0.076 63.177 63.100 0.002 0.000 0.784 354 P CB 0.720 32.421 31.700 0.002 0.000 0.923 355 D N -2.212 118.190 120.400 0.002 0.000 2.755 355 D HA -0.039 4.603 4.640 0.003 0.000 0.277 355 D C -1.709 174.593 176.300 0.003 0.000 1.261 355 D CA -0.860 53.142 54.000 0.003 0.000 0.759 355 D CB 0.778 41.579 40.800 0.002 0.000 1.279 355 D HN -0.083 8.289 8.370 0.002 0.000 0.420 356 E N -0.797 119.406 120.200 0.004 0.000 2.292 356 E HA -0.198 4.156 4.350 0.006 0.000 0.265 356 E C -1.096 175.507 176.600 0.005 0.000 1.093 356 E CA 0.652 57.056 56.400 0.006 0.000 0.922 356 E CB 0.316 30.020 29.700 0.007 0.000 1.001 356 E HN 0.155 8.518 8.360 0.004 0.000 0.444 357 D N 3.533 123.937 120.400 0.006 0.000 2.889 357 D HA 0.110 4.753 4.640 0.005 0.000 0.243 357 D C -0.545 175.760 176.300 0.007 0.000 1.270 357 D CA -1.344 52.659 54.000 0.005 0.000 0.838 357 D CB -0.012 40.790 40.800 0.004 0.000 1.040 357 D HN 0.268 8.641 8.370 0.006 0.000 0.480 358 S N 2.096 117.802 115.700 0.009 0.000 4.120 358 S HA -0.052 4.425 4.470 0.012 0.000 0.215 358 S C 0.198 174.807 174.600 0.015 0.000 1.347 358 S CA 0.034 58.242 58.200 0.013 0.000 0.889 358 S CB -0.901 62.309 63.200 0.017 0.000 1.585 358 S HN -0.430 7.798 8.310 0.009 0.088 0.447 359 D N 0.477 120.884 120.400 0.012 0.000 2.218 359 D HA -0.442 4.204 4.640 0.011 0.000 0.194 359 D C 0.246 176.557 176.300 0.018 0.000 1.007 359 D CA 3.059 57.066 54.000 0.012 0.000 0.879 359 D CB 0.041 40.847 40.800 0.009 0.000 0.918 359 D HN -0.303 8.022 8.370 0.010 0.051 0.449 360 N N -2.085 116.627 118.700 0.021 0.000 2.332 360 N HA -0.191 4.565 4.740 0.026 0.000 0.274 360 N C 0.017 175.552 175.510 0.042 0.000 1.351 360 N CA 0.432 53.500 53.050 0.030 0.000 0.875 360 N CB 0.745 39.252 38.487 0.033 0.000 1.140 360 N HN -0.123 8.246 8.380 0.019 0.022 0.489 361 S N 1.296 117.024 115.700 0.047 0.000 2.575 361 S HA 0.071 4.587 4.470 0.077 0.000 0.237 361 S C -0.988 173.681 174.600 0.116 0.000 0.975 361 S CA 0.300 58.547 58.200 0.077 0.000 0.960 361 S CB 0.573 63.814 63.200 0.067 0.000 0.822 361 S HN 0.087 8.419 8.310 0.035 0.000 0.472 362 A N 0.829 123.694 122.820 0.075 0.000 2.322 362 A HA 0.776 5.266 4.320 0.012 -0.163 0.327 362 A C -1.632 175.994 177.584 0.070 0.000 1.134 362 A CA -1.677 50.383 52.037 0.038 0.000 0.831 362 A CB 2.861 21.855 19.000 -0.010 0.000 1.288 362 A HN -0.588 7.520 8.150 0.060 0.079 0.472 363 I N -7.027 113.548 120.570 0.008 0.000 2.647 363 I HA 0.417 4.655 4.170 0.113 0.000 0.295 363 I C -2.533 173.589 176.117 0.007 0.000 1.078 363 I CA -1.491 59.838 61.300 0.049 0.000 1.048 363 I CB 3.633 41.684 38.000 0.084 0.000 1.239 363 I HN -0.083 8.061 8.210 -0.110 0.000 0.421 364 Y N 5.940 126.238 120.300 -0.002 0.000 2.385 364 Y HA 0.392 5.074 4.550 0.008 -0.127 0.341 364 Y C -0.930 174.997 175.900 0.045 0.000 0.965 364 Y CA -1.189 56.921 58.100 0.016 0.000 1.180 364 Y CB 1.182 39.659 38.460 0.028 0.000 1.139 364 Y HN 0.452 8.742 8.280 0.234 0.131 0.502 365 V N 7.991 127.893 119.914 -0.020 0.000 2.539 365 V HA 0.212 4.650 4.120 0.204 -0.195 0.292 365 V C -1.124 175.053 176.094 0.138 0.000 1.045 365 V CA -0.817 61.555 62.300 0.119 0.000 0.945 365 V CB 1.620 33.550 31.823 0.178 0.000 0.993 365 V HN 1.019 8.948 8.190 -0.258 0.106 0.464 366 Q N 5.000 124.912 119.800 0.187 0.000 2.263 366 Q HA 0.234 4.786 4.340 0.138 -0.129 0.262 366 Q C -0.612 175.465 176.000 0.129 0.000 0.984 366 Q CA -0.606 55.295 55.803 0.164 0.000 0.813 366 Q CB 3.579 32.437 28.738 0.201 0.000 1.299 366 Q HN 0.184 8.475 8.270 0.203 0.101 0.428 367 G N 2.283 111.141 108.800 0.096 0.000 2.174 367 G HA2 -0.283 3.722 3.960 0.075 0.000 0.140 367 G HA3 -0.283 3.932 3.960 0.100 -0.195 0.140 367 G C -1.242 173.696 174.900 0.063 0.000 1.031 367 G CA -0.165 44.986 45.100 0.084 0.000 0.728 367 G HN 0.303 8.522 8.290 0.084 0.121 0.496 368 L N 0.004 121.245 121.223 0.029 0.000 2.436 368 L HA 0.087 4.402 4.340 -0.041 0.000 0.265 368 L C -0.557 176.321 176.870 0.014 0.000 1.168 368 L CA -0.704 54.120 54.840 -0.027 0.000 0.815 368 L CB 0.973 42.972 42.059 -0.100 0.000 1.109 368 L HN -0.117 8.017 8.230 0.038 0.119 0.462 369 N N -0.917 117.804 118.700 0.033 0.000 2.322 369 N HA -0.146 4.622 4.740 0.046 0.000 0.270 369 N C 0.417 175.943 175.510 0.027 0.000 1.286 369 N CA -0.237 52.842 53.050 0.048 0.000 0.948 369 N CB 0.846 39.381 38.487 0.080 0.000 1.164 369 N HN -0.123 8.282 8.380 0.043 0.000 0.551 370 D N -4.807 115.610 120.400 0.028 0.000 2.340 370 D HA -0.066 4.732 4.640 0.014 -0.150 0.220 370 D C -0.275 176.035 176.300 0.016 0.000 1.039 370 D CA 0.606 54.617 54.000 0.018 0.000 0.866 370 D CB -1.172 39.638 40.800 0.017 0.000 0.913 370 D HN 0.417 8.806 8.370 0.032 0.000 0.523 371 S N -1.791 113.925 115.700 0.027 0.000 2.663 371 S HA 0.136 4.616 4.470 0.017 0.000 0.243 371 S C -0.816 173.810 174.600 0.044 0.000 1.009 371 S CA -0.286 57.932 58.200 0.029 0.000 0.988 371 S CB 1.246 64.465 63.200 0.031 0.000 0.896 371 S HN -0.296 8.190 8.310 0.039 -0.153 0.502 372 V N 2.788 122.720 119.914 0.030 0.000 2.530 372 V HA -0.085 4.093 4.120 0.097 0.000 0.282 372 V C -0.837 175.245 176.094 -0.021 0.000 1.048 372 V CA 0.226 62.531 62.300 0.009 0.000 0.997 372 V CB 0.655 32.409 31.823 -0.114 0.000 0.987 372 V HN -0.923 7.185 8.190 0.015 0.091 0.477 373 T N 3.664 118.215 114.554 -0.004 0.000 2.942 373 T HA 0.171 4.500 4.350 -0.035 0.000 0.289 373 T C -0.259 174.425 174.700 -0.028 0.000 1.044 373 T CA -2.182 59.908 62.100 -0.017 0.000 1.023 373 T CB 2.366 71.236 68.868 0.003 0.000 1.123 373 T HN -0.425 7.837 8.240 0.037 0.000 0.512 374 L N 1.201 122.401 121.223 -0.038 0.000 1.956 374 L HA -0.347 3.968 4.340 -0.041 0.000 0.216 374 L C 1.045 177.916 176.870 0.001 0.000 1.073 374 L CA 3.610 58.430 54.840 -0.034 0.000 0.762 374 L CB -0.618 41.410 42.059 -0.051 0.000 0.889 374 L HN 0.311 8.513 8.230 -0.046 0.000 0.433 375 D N -4.104 116.300 120.400 0.007 0.000 2.172 375 D HA -0.406 4.250 4.640 0.026 0.000 0.196 375 D C 2.679 179.014 176.300 0.059 0.000 0.999 375 D CA 4.066 58.083 54.000 0.028 0.000 0.856 375 D CB -1.055 39.759 40.800 0.022 0.000 0.934 375 D HN 0.355 8.723 8.370 -0.004 0.000 0.453 376 D N -0.760 119.680 120.400 0.067 0.000 2.178 376 D HA -0.138 4.587 4.640 0.142 0.000 0.201 376 D C 2.105 178.496 176.300 0.152 0.000 0.980 376 D CA 2.813 56.897 54.000 0.140 0.000 0.842 376 D CB 0.006 40.917 40.800 0.186 0.000 0.948 376 D HN -0.566 7.732 8.370 0.044 0.099 0.472 377 L N -1.715 119.521 121.223 0.022 0.000 2.307 377 L HA -0.048 4.115 4.340 -0.294 0.000 0.211 377 L C 1.465 178.396 176.870 0.103 0.000 1.099 377 L CA 1.717 56.509 54.840 -0.081 0.000 0.816 377 L CB 0.018 42.082 42.059 0.008 0.000 0.952 377 L HN -0.089 8.003 8.230 0.015 0.147 0.455 378 A N 0.259 123.145 122.820 0.110 0.000 1.929 378 A HA -0.298 4.093 4.320 0.118 0.000 0.216 378 A C 1.945 179.592 177.584 0.105 0.000 1.176 378 A CA 3.461 55.557 52.037 0.099 0.000 0.628 378 A CB -0.792 18.235 19.000 0.045 0.000 0.816 378 A HN 0.650 8.647 8.150 0.076 0.198 0.444 379 D N -2.309 118.164 120.400 0.120 0.000 2.277 379 D HA -0.180 4.526 4.640 0.110 0.000 0.208 379 D C 0.561 176.992 176.300 0.219 0.000 0.962 379 D CA 2.126 56.210 54.000 0.140 0.000 0.865 379 D CB 0.134 41.009 40.800 0.126 0.000 0.939 379 D HN -0.126 8.313 8.370 0.115 0.000 0.510 380 F N -1.952 118.024 119.950 0.044 0.000 2.243 380 F HA -0.100 4.531 4.527 0.174 0.000 0.287 380 F C 1.513 177.354 175.800 0.069 0.000 1.067 380 F CA 1.526 59.569 58.000 0.072 0.000 1.304 380 F CB 1.049 40.078 39.000 0.049 0.000 1.087 380 F HN -0.951 7.352 8.300 0.246 0.144 0.513 381 F N -0.676 119.112 119.950 -0.269 0.000 2.307 381 F HA -0.341 3.095 4.527 -1.817 0.000 0.301 381 F C 1.877 177.628 175.800 -0.082 0.000 1.076 381 F CA 3.214 60.821 58.000 -0.654 0.000 1.383 381 F CB -0.747 37.931 39.000 -0.536 0.000 1.055 381 F HN 0.531 8.587 8.300 -0.211 0.118 0.526 382 K N -1.834 118.654 120.400 0.146 0.000 2.439 382 K HA -0.206 4.221 4.320 0.178 0.000 0.197 382 K C 1.278 177.897 176.600 0.032 0.000 1.041 382 K CA 1.711 58.072 56.287 0.123 0.000 0.970 382 K CB -0.995 31.557 32.500 0.087 0.000 0.773 382 K HN -0.636 7.641 8.250 0.116 0.043 0.479 383 Q N -1.403 118.412 119.800 0.025 0.000 2.062 383 Q HA -0.334 4.008 4.340 0.004 0.000 0.209 383 Q C 1.319 176.947 176.000 -0.619 0.000 0.996 383 Q CA 2.461 58.190 55.803 -0.124 0.000 0.859 383 Q CB -0.130 28.622 28.738 0.024 0.000 0.920 383 Q HN 0.085 8.220 8.270 0.106 0.199 0.415 384 C N -2.183 116.415 119.300 -1.170 0.000 2.440 384 C HA -0.260 2.765 4.460 -2.392 0.000 0.282 384 C C 0.795 175.439 174.990 -0.577 0.000 1.223 384 C CA 1.987 60.121 59.018 -1.473 0.000 1.744 384 C CB -0.380 26.621 27.740 -1.232 0.000 2.061 384 C HN -0.307 7.444 8.230 -0.799 0.000 0.456 385 G N -3.124 105.492 108.800 -0.307 0.000 3.382 385 G HA2 0.259 4.135 3.960 -0.140 0.000 0.183 385 G HA3 0.259 4.119 3.960 -0.166 0.000 0.183 385 G C -2.548 172.355 174.900 0.005 0.000 1.246 385 G CA -0.103 44.911 45.100 -0.143 0.000 0.828 385 G HN -0.233 7.924 8.290 -0.222 0.000 0.728 386 V N 2.243 122.207 119.914 0.083 0.000 2.531 386 V HA 0.174 4.346 4.120 0.087 0.000 0.301 386 V C -1.387 174.825 176.094 0.196 0.000 1.034 386 V CA -0.994 61.373 62.300 0.111 0.000 0.865 386 V CB 3.236 35.093 31.823 0.056 0.000 0.995 386 V HN -0.189 8.039 8.190 0.063 0.000 0.424 387 V N 5.873 125.842 119.914 0.090 0.000 2.455 387 V HA -0.065 3.958 4.120 -0.160 0.000 0.273 387 V C -0.100 175.963 176.094 -0.052 0.000 1.045 387 V CA -1.644 60.616 62.300 -0.068 0.000 0.976 387 V CB -0.253 31.479 31.823 -0.152 0.000 0.993 387 V HN 0.312 8.543 8.190 0.069 0.000 0.475 388 K N 8.727 129.085 120.400 -0.069 0.000 2.366 388 K HA -0.257 4.056 4.320 -0.011 0.000 0.272 388 K C -0.943 175.625 176.600 -0.053 0.000 1.151 388 K CA 0.971 57.232 56.287 -0.043 0.000 1.173 388 K CB 0.255 32.724 32.500 -0.051 0.000 0.853 388 K HN -0.174 8.012 8.250 -0.106 0.000 0.473 389 M N 5.050 124.633 119.600 -0.029 0.000 2.180 389 M HA 0.032 4.619 4.480 -0.038 -0.129 0.350 389 M C -0.165 176.122 176.300 -0.022 0.000 1.125 389 M CA -0.872 54.412 55.300 -0.027 0.000 1.031 389 M CB 1.314 33.905 32.600 -0.015 0.000 1.623 389 M HN -0.246 8.034 8.290 -0.016 0.000 0.451 390 N N 4.089 122.775 118.700 -0.025 0.000 2.345 390 N HA -0.177 4.550 4.740 -0.021 0.000 0.243 390 N C 0.781 176.282 175.510 -0.014 0.000 1.246 390 N CA 0.778 53.816 53.050 -0.020 0.000 0.863 390 N CB 2.239 40.713 38.487 -0.021 0.000 1.096 390 N HN 0.486 8.748 8.380 -0.030 0.100 0.446 391 K N 4.170 124.563 120.400 -0.012 0.000 2.379 391 K HA 0.068 4.384 4.320 -0.007 0.000 0.194 391 K C 0.311 176.907 176.600 -0.008 0.000 1.031 391 K CA 1.419 57.701 56.287 -0.008 0.000 1.037 391 K CB -0.135 32.361 32.500 -0.007 0.000 0.824 391 K HN 0.387 8.629 8.250 -0.013 0.000 0.516 392 R N -1.564 118.931 120.500 -0.009 0.000 2.142 392 R HA 0.008 4.343 4.340 -0.007 0.000 0.204 392 R C 1.269 177.563 176.300 -0.009 0.000 1.059 392 R CA 1.834 57.929 56.100 -0.009 0.000 1.055 392 R CB 0.277 30.572 30.300 -0.009 0.000 0.976 392 R HN -0.493 7.947 8.270 -0.011 -0.177 0.483 393 T N -3.517 111.030 114.554 -0.012 0.000 3.037 393 T HA -0.031 4.312 4.350 -0.011 0.000 0.251 393 T C 0.641 175.334 174.700 -0.012 0.000 1.079 393 T CA 0.263 62.356 62.100 -0.012 0.000 1.067 393 T CB 0.627 69.486 68.868 -0.015 0.000 0.948 393 T HN -0.675 7.558 8.240 -0.013 0.000 0.496 394 G N 2.635 111.427 108.800 -0.012 0.000 2.168 394 G HA2 -0.289 3.857 3.960 -0.010 0.000 0.257 394 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.257 394 G C -1.308 173.584 174.900 -0.014 0.000 0.997 394 G CA 0.136 45.229 45.100 -0.011 0.000 0.708 394 G HN 0.175 8.371 8.290 -0.013 0.086 0.520 395 Q N -0.799 118.990 119.800 -0.019 0.000 2.257 395 Q HA 0.397 4.725 4.340 -0.020 0.000 0.262 395 Q C -2.221 173.760 176.000 -0.033 0.000 0.997 395 Q CA -3.478 52.311 55.803 -0.024 0.000 0.873 395 Q CB 1.123 29.845 28.738 -0.026 0.000 1.312 395 Q HN -0.650 7.561 8.270 -0.019 0.048 0.450 396 P HA 0.042 4.553 4.420 -0.060 -0.127 0.271 396 P C -0.109 177.145 177.300 -0.076 0.000 1.218 396 P CA -0.250 62.815 63.100 -0.059 0.000 0.780 396 P CB 0.822 32.490 31.700 -0.054 0.000 0.901 397 M N 2.366 121.904 119.600 -0.103 0.000 3.131 397 M HA 0.086 4.519 4.480 -0.078 0.000 0.213 397 M C -1.173 175.040 176.300 -0.146 0.000 1.307 397 M CA -0.610 54.624 55.300 -0.110 0.000 1.263 397 M CB -2.307 30.223 32.600 -0.116 0.000 1.419 397 M HN -0.029 8.192 8.290 -0.115 0.000 0.446 398 I N 0.203 120.693 120.570 -0.133 0.000 2.385 398 I HA 0.388 4.646 4.170 -0.221 -0.221 0.294 398 I C -0.390 175.664 176.117 -0.106 0.000 0.988 398 I CA -0.953 60.253 61.300 -0.156 0.000 1.265 398 I CB 1.765 39.687 38.000 -0.130 0.000 1.388 398 I HN -0.559 7.462 8.210 -0.106 0.125 0.480 399 H N 7.863 126.767 119.070 -0.277 0.000 2.524 399 H HA 0.343 4.720 4.556 -0.300 0.000 0.353 399 H C -1.577 173.515 175.328 -0.393 0.000 1.136 399 H CA -0.622 55.208 56.048 -0.364 0.000 1.193 399 H CB 4.132 33.600 29.762 -0.489 0.000 1.558 399 H HN 0.787 8.872 8.280 -0.144 0.109 0.515 400 I N 5.009 125.192 120.570 -0.644 0.000 2.563 400 I HA 0.129 4.165 4.170 -0.223 0.000 0.276 400 I C -1.491 174.408 176.117 -0.364 0.000 1.074 400 I CA -1.249 59.827 61.300 -0.372 0.000 1.124 400 I CB 0.970 38.835 38.000 -0.225 0.000 1.225 400 I HN 0.314 7.925 8.210 -0.999 0.000 0.482 401 Y N 4.692 124.933 120.300 -0.099 0.000 2.721 401 Y HA -0.174 4.355 4.550 -0.035 0.000 0.329 401 Y C 0.057 175.933 175.900 -0.041 0.000 1.211 401 Y CA 0.414 58.496 58.100 -0.031 0.000 1.512 401 Y CB -0.088 38.398 38.460 0.043 0.000 1.249 401 Y HN -0.173 8.052 8.280 -0.092 0.000 0.549 402 L N 3.655 124.924 121.223 0.077 0.000 2.307 402 L HA 0.145 4.640 4.340 0.041 -0.131 0.284 402 L C -0.172 176.732 176.870 0.058 0.000 1.023 402 L CA -1.660 53.205 54.840 0.041 0.000 0.810 402 L CB 1.852 43.906 42.059 -0.009 0.000 1.231 402 L HN -0.134 8.130 8.230 0.057 0.000 0.423 403 D N 3.100 123.528 120.400 0.047 0.000 2.472 403 D HA -0.093 4.577 4.640 0.050 0.000 0.248 403 D C 0.971 177.290 176.300 0.032 0.000 1.174 403 D CA 0.899 54.923 54.000 0.041 0.000 0.883 403 D CB 1.725 42.543 40.800 0.030 0.000 1.149 403 D HN 0.437 8.740 8.370 0.041 0.091 0.488 404 K N 3.684 124.104 120.400 0.035 0.000 2.574 404 K HA -0.225 4.110 4.320 0.025 0.000 0.193 404 K C 0.190 176.802 176.600 0.020 0.000 1.035 404 K CA 1.917 58.221 56.287 0.027 0.000 0.982 404 K CB -0.322 32.196 32.500 0.031 0.000 0.795 404 K HN 0.339 8.614 8.250 0.041 0.000 0.491 405 E N -1.367 118.845 120.200 0.019 0.000 2.140 405 E HA -0.090 4.267 4.350 0.013 0.000 0.191 405 E C 0.509 177.116 176.600 0.012 0.000 0.973 405 E CA 2.013 58.421 56.400 0.014 0.000 0.829 405 E CB 0.042 29.751 29.700 0.014 0.000 0.781 405 E HN 0.011 8.281 8.360 0.022 0.103 0.466 406 T N -6.537 108.024 114.554 0.012 0.000 3.028 406 T HA 0.160 4.514 4.350 0.008 0.000 0.250 406 T C 1.267 175.971 174.700 0.007 0.000 0.979 406 T CA 0.183 62.289 62.100 0.009 0.000 1.004 406 T CB 3.403 72.277 68.868 0.009 0.000 1.120 406 T HN -0.593 7.656 8.240 0.015 0.000 0.482 407 G N 3.337 112.142 108.800 0.009 0.000 2.184 407 G HA2 -0.308 3.707 3.960 0.006 0.000 0.206 407 G HA3 -0.308 3.652 3.960 0.000 0.000 0.206 407 G C -0.932 173.968 174.900 0.000 0.000 0.995 407 G CA -0.294 44.809 45.100 0.004 0.000 0.651 407 G HN 0.227 8.437 8.290 0.013 0.088 0.511 408 K N 0.506 120.909 120.400 0.005 0.000 2.154 408 K HA 0.414 4.732 4.320 -0.003 0.000 0.264 408 K C -2.166 174.439 176.600 0.009 0.000 1.008 408 K CA -2.786 53.504 56.287 0.004 0.000 0.937 408 K CB 0.252 32.757 32.500 0.008 0.000 1.002 408 K HN -0.548 7.651 8.250 0.009 0.057 0.469 409 P HA 0.193 4.803 4.420 0.017 -0.180 0.266 409 P C 0.719 178.035 177.300 0.026 0.000 1.419 409 P CA -0.520 62.585 63.100 0.009 0.000 1.112 409 P CB -0.521 31.170 31.700 -0.015 0.000 1.438 410 K N 5.281 125.708 120.400 0.044 0.000 2.090 410 K HA -0.478 3.863 4.320 0.035 0.000 0.218 410 K C 0.944 177.569 176.600 0.042 0.000 1.055 410 K CA 2.460 58.773 56.287 0.044 0.000 0.941 410 K CB -0.480 32.052 32.500 0.054 0.000 0.722 410 K HN -0.013 8.269 8.250 0.054 0.000 0.458 411 G N -3.968 104.862 108.800 0.051 0.000 3.509 411 G HA2 -0.092 3.914 3.960 0.022 0.000 0.220 411 G HA3 -0.092 3.909 3.960 0.046 -0.012 0.220 411 G C -1.893 173.043 174.900 0.059 0.000 0.951 411 G CA -0.461 44.664 45.100 0.043 0.000 0.844 411 G HN 0.073 8.406 8.290 0.068 -0.003 0.568 412 D N 0.626 121.080 120.400 0.090 0.000 2.312 412 D HA 0.653 5.518 4.640 0.089 -0.171 0.248 412 D C -1.558 174.819 176.300 0.128 0.000 1.086 412 D CA -1.687 52.374 54.000 0.101 0.000 0.948 412 D CB 1.156 42.015 40.800 0.098 0.000 1.162 412 D HN -0.533 7.895 8.370 0.096 0.000 0.446 413 A N -2.980 119.824 122.820 -0.026 0.000 2.515 413 A HA 0.423 4.849 4.320 0.055 -0.073 0.292 413 A C -2.199 175.194 177.584 -0.319 0.000 1.065 413 A CA -0.236 51.761 52.037 -0.066 0.000 0.641 413 A CB 2.883 21.853 19.000 -0.050 0.000 1.306 413 A HN 0.777 8.734 8.150 -0.182 0.084 0.441 414 T N -2.327 112.054 114.554 -0.287 0.000 2.912 414 T HA 0.910 5.225 4.350 -0.396 -0.202 0.299 414 T C -1.012 173.451 174.700 -0.396 0.000 1.052 414 T CA -1.745 60.149 62.100 -0.343 0.000 0.996 414 T CB 2.931 71.665 68.868 -0.223 0.000 1.070 414 T HN 0.364 8.470 8.240 -0.223 0.000 0.465 415 V N 4.377 123.979 119.914 -0.521 0.000 2.447 415 V HA 0.238 4.035 4.120 -0.538 0.000 0.292 415 V C -1.320 174.440 176.094 -0.557 0.000 1.021 415 V CA -0.536 61.358 62.300 -0.676 0.000 0.850 415 V CB 2.364 33.445 31.823 -1.237 0.000 1.005 415 V HN 0.644 8.562 8.190 -0.453 0.000 0.426 416 S N 8.896 124.356 115.700 -0.401 0.000 2.416 416 S HA 0.152 4.518 4.470 -0.173 0.000 0.287 416 S C -0.955 173.473 174.600 -0.288 0.000 1.139 416 S CA 0.615 58.664 58.200 -0.253 0.000 1.058 416 S CB 0.232 63.343 63.200 -0.148 0.000 0.967 416 S HN -0.062 8.037 8.310 -0.352 0.000 0.495 417 Y N 6.529 126.777 120.300 -0.087 0.000 2.326 417 Y HA -0.130 4.377 4.550 -0.072 0.000 0.324 417 Y C 0.865 176.737 175.900 -0.047 0.000 1.291 417 Y CA 0.766 58.825 58.100 -0.068 0.000 1.348 417 Y CB 1.155 39.580 38.460 -0.060 0.000 1.294 417 Y HN 0.416 8.621 8.280 0.042 0.100 0.525 418 E N 0.496 120.793 120.200 0.162 0.000 2.007 418 E HA -0.305 4.072 4.350 0.044 0.000 0.194 418 E C 0.021 176.656 176.600 0.059 0.000 0.999 418 E CA 3.040 59.484 56.400 0.074 0.000 0.811 418 E CB 0.463 30.197 29.700 0.057 0.000 0.762 418 E HN 0.191 8.689 8.360 0.230 0.000 0.450 419 D N -3.893 116.539 120.400 0.054 0.000 2.350 419 D HA 0.353 5.009 4.640 0.026 0.000 0.238 419 D C -1.512 174.801 176.300 0.021 0.000 0.989 419 D CA -2.529 51.487 54.000 0.026 0.000 0.921 419 D CB 0.849 41.652 40.800 0.006 0.000 1.297 419 D HN -0.401 8.005 8.370 0.059 0.000 0.490 420 P HA 0.086 4.522 4.420 0.027 0.000 0.215 420 P C -1.208 176.079 177.300 -0.021 0.000 1.153 420 P CA 3.268 66.374 63.100 0.009 0.000 0.853 420 P CB -1.176 30.530 31.700 0.010 0.000 0.788 421 P HA -0.172 4.229 4.420 -0.031 0.000 0.218 421 P C 1.667 178.912 177.300 -0.090 0.000 1.146 421 P CA 3.130 66.204 63.100 -0.043 0.000 0.813 421 P CB -0.500 31.180 31.700 -0.032 0.000 0.778 422 T N -0.844 113.628 114.554 -0.138 0.000 2.939 422 T HA -0.198 3.996 4.350 -0.260 0.000 0.254 422 T C 1.068 175.468 174.700 -0.499 0.000 1.041 422 T CA 4.310 66.230 62.100 -0.299 0.000 1.142 422 T CB -0.161 68.523 68.868 -0.306 0.000 0.874 422 T HN -0.572 7.468 8.240 -0.094 0.143 0.452 423 A N 2.500 125.126 122.820 -0.323 0.000 1.858 423 A HA -0.386 3.698 4.320 -0.393 0.000 0.216 423 A C 1.556 179.095 177.584 -0.074 0.000 1.190 423 A CA 3.422 55.359 52.037 -0.168 0.000 0.617 423 A CB -0.727 18.345 19.000 0.119 0.000 0.827 423 A HN -0.464 7.513 8.150 -0.156 0.080 0.443 424 K N -2.972 117.405 120.400 -0.039 0.000 2.103 424 K HA -0.382 3.959 4.320 0.035 0.000 0.207 424 K C 2.038 178.640 176.600 0.002 0.000 1.048 424 K CA 3.417 59.706 56.287 0.002 0.000 0.930 424 K CB -0.187 32.315 32.500 0.003 0.000 0.716 424 K HN 0.121 8.345 8.250 -0.043 0.000 0.444 425 A N -1.949 120.841 122.820 -0.050 0.000 1.970 425 A HA 0.005 4.340 4.320 0.024 0.000 0.216 425 A C 1.875 179.467 177.584 0.013 0.000 1.170 425 A CA 2.259 54.284 52.037 -0.019 0.000 0.645 425 A CB -0.716 18.252 19.000 -0.053 0.000 0.816 425 A HN -0.605 7.385 8.150 -0.100 0.100 0.447 426 A N -1.128 121.636 122.820 -0.094 0.000 1.968 426 A HA -0.190 4.088 4.320 -0.070 0.000 0.217 426 A C 1.642 179.429 177.584 0.339 0.000 1.169 426 A CA 2.317 54.372 52.037 0.031 0.000 0.638 426 A CB -0.487 18.415 19.000 -0.164 0.000 0.812 426 A HN -0.020 7.803 8.150 -0.215 0.198 0.446 427 V N -0.389 119.668 119.914 0.238 0.000 2.219 427 V HA -0.553 3.769 4.120 0.337 0.000 0.248 427 V C 2.322 178.572 176.094 0.259 0.000 1.053 427 V CA 4.337 66.796 62.300 0.265 0.000 1.009 427 V CB -1.045 30.879 31.823 0.168 0.000 0.636 427 V HN 0.151 8.419 8.190 0.129 0.000 0.445 428 E N -4.494 115.813 120.200 0.178 0.000 2.409 428 E HA -0.287 4.140 4.350 0.128 0.000 0.198 428 E C 0.484 177.165 176.600 0.136 0.000 1.024 428 E CA 2.077 58.557 56.400 0.134 0.000 0.861 428 E CB -0.571 29.177 29.700 0.081 0.000 0.788 428 E HN -0.561 7.885 8.360 0.144 0.000 0.521 429 W N -0.038 121.222 121.300 -0.067 0.000 2.444 429 W HA -0.228 4.310 4.660 -0.204 0.000 0.308 429 W C -0.198 176.148 176.519 -0.288 0.000 1.183 429 W CA 1.743 58.931 57.345 -0.262 0.000 1.340 429 W CB 0.763 29.924 29.460 -0.498 0.000 1.138 429 W HN -0.738 7.431 8.180 0.296 0.189 0.510 430 F N -6.370 113.920 119.950 0.568 0.000 2.698 430 F HA -0.080 4.744 4.527 0.494 0.000 0.295 430 F C -0.267 175.727 175.800 0.323 0.000 1.124 430 F CA 1.164 59.451 58.000 0.477 0.000 1.426 430 F CB 0.568 39.864 39.000 0.493 0.000 1.120 430 F HN -0.253 8.377 8.300 0.550 0.000 0.583 431 D N 0.163 120.801 120.400 0.396 0.000 2.383 431 D HA -0.316 4.577 4.640 0.294 -0.077 0.275 431 D C 0.744 177.163 176.300 0.198 0.000 1.344 431 D CA 2.013 56.176 54.000 0.270 0.000 0.984 431 D CB -0.804 40.116 40.800 0.200 0.000 1.104 431 D HN -0.277 8.191 8.370 0.386 0.133 0.524 432 G N 6.849 115.774 108.800 0.209 0.000 2.148 432 G HA2 -0.377 3.698 3.960 0.141 0.000 0.203 432 G HA3 -0.377 3.651 3.960 0.114 0.000 0.203 432 G C -0.378 174.623 174.900 0.168 0.000 0.993 432 G CA -0.088 45.105 45.100 0.153 0.000 0.661 432 G HN 0.341 8.780 8.290 0.248 0.000 0.518 433 K N 0.139 120.695 120.400 0.262 0.000 2.233 433 K HA 0.005 4.456 4.320 0.219 0.000 0.239 433 K C -1.428 175.314 176.600 0.236 0.000 1.064 433 K CA -0.703 55.765 56.287 0.302 0.000 0.884 433 K CB 0.710 33.558 32.500 0.579 0.000 1.166 433 K HN -0.056 8.308 8.250 0.326 0.082 0.512 434 D N -1.230 119.292 120.400 0.203 0.000 2.421 434 D HA 0.408 5.338 4.640 0.130 -0.212 0.254 434 D C -1.181 175.146 176.300 0.046 0.000 1.238 434 D CA -0.150 53.918 54.000 0.113 0.000 0.919 434 D CB 0.737 41.568 40.800 0.051 0.000 1.152 434 D HN 0.058 8.569 8.370 0.235 0.000 0.552 435 F N 3.808 123.709 119.950 -0.082 0.000 2.361 435 F HA 0.217 4.556 4.527 -0.312 0.000 0.364 435 F C -0.361 175.364 175.800 -0.125 0.000 1.120 435 F CA -0.800 57.081 58.000 -0.198 0.000 1.102 435 F CB 1.899 40.763 39.000 -0.225 0.000 1.183 435 F HN 0.738 9.089 8.300 0.224 0.083 0.476 436 Q N 6.181 125.809 119.800 -0.288 0.000 2.480 436 Q HA -0.428 3.785 4.340 -0.212 0.000 0.265 436 Q C -0.359 175.612 176.000 -0.048 0.000 1.072 436 Q CA 0.762 56.477 55.803 -0.147 0.000 1.018 436 Q CB -1.816 26.906 28.738 -0.027 0.000 1.433 436 Q HN 1.150 9.081 8.270 -0.565 0.000 0.513 437 G N -5.208 103.566 108.800 -0.042 0.000 2.234 437 G HA2 -0.383 3.567 3.960 -0.015 0.000 0.235 437 G HA3 -0.383 3.571 3.960 -0.010 0.000 0.235 437 G C -0.357 174.560 174.900 0.028 0.000 0.997 437 G CA -0.321 44.774 45.100 -0.008 0.000 0.623 437 G HN 0.259 8.471 8.290 -0.075 0.033 0.514 438 S N 2.290 118.026 115.700 0.058 0.000 2.616 438 S HA 0.091 4.598 4.470 0.062 0.000 0.277 438 S C -1.020 173.643 174.600 0.106 0.000 1.234 438 S CA 0.328 58.577 58.200 0.080 0.000 1.028 438 S CB 1.650 64.906 63.200 0.092 0.000 0.988 438 S HN -0.053 8.099 8.310 0.065 0.197 0.522 439 K N 4.568 125.027 120.400 0.098 0.000 2.234 439 K HA 0.400 5.018 4.320 0.131 -0.219 0.282 439 K C -0.590 176.095 176.600 0.142 0.000 1.039 439 K CA -0.557 55.801 56.287 0.118 0.000 0.928 439 K CB 1.218 33.775 32.500 0.094 0.000 1.039 439 K HN 0.300 8.599 8.250 0.081 0.000 0.470 440 L N 4.799 126.136 121.223 0.190 0.000 2.322 440 L HA 0.294 4.843 4.340 0.172 -0.106 0.279 440 L C -0.746 176.257 176.870 0.222 0.000 1.036 440 L CA -1.105 53.864 54.840 0.215 0.000 0.807 440 L CB 1.409 43.644 42.059 0.293 0.000 1.226 440 L HN 0.078 8.435 8.230 0.211 0.000 0.433 441 K N 2.674 123.198 120.400 0.207 0.000 2.521 441 K HA 0.294 4.731 4.320 0.195 0.000 0.248 441 K C -1.600 175.137 176.600 0.229 0.000 0.978 441 K CA -1.400 55.005 56.287 0.197 0.000 0.947 441 K CB 0.783 33.374 32.500 0.152 0.000 1.165 441 K HN 0.255 8.518 8.250 0.195 0.104 0.445 442 V N 5.273 125.343 119.914 0.260 0.000 2.439 442 V HA 0.274 4.748 4.120 0.248 -0.205 0.282 442 V C -0.293 175.928 176.094 0.212 0.000 1.039 442 V CA -1.378 61.081 62.300 0.265 0.000 0.913 442 V CB 0.710 32.748 31.823 0.358 0.000 0.983 442 V HN 0.295 8.646 8.190 0.269 0.000 0.460 443 S N 4.894 120.713 115.700 0.198 0.000 2.603 443 S HA 0.149 4.700 4.470 0.136 0.000 0.274 443 S C -1.109 173.580 174.600 0.148 0.000 1.168 443 S CA -0.801 57.489 58.200 0.150 0.000 0.963 443 S CB 2.981 66.248 63.200 0.111 0.000 1.078 443 S HN 0.144 8.480 8.310 0.223 0.108 0.477 444 L N 5.583 126.873 121.223 0.113 0.000 2.810 444 L HA -0.431 4.137 4.340 0.112 -0.161 0.279 444 L C 1.391 178.315 176.870 0.091 0.000 1.144 444 L CA 1.278 56.177 54.840 0.098 0.000 0.998 444 L CB -0.954 41.147 42.059 0.069 0.000 1.342 444 L HN 0.670 8.962 8.230 0.103 0.000 0.473 445 A N 6.044 128.944 122.820 0.133 0.000 1.894 445 A HA -0.411 4.001 4.320 0.153 0.000 0.220 445 A C 0.064 177.672 177.584 0.039 0.000 1.237 445 A CA 2.795 54.913 52.037 0.136 0.000 0.660 445 A CB 0.069 19.184 19.000 0.192 0.000 0.835 445 A HN 0.301 8.539 8.150 0.148 0.000 0.461 446 R N -0.534 119.990 120.500 0.040 0.000 2.408 446 R HA 0.024 4.365 4.340 0.002 0.000 0.308 446 R C -1.370 174.937 176.300 0.013 0.000 1.210 446 R CA -0.384 55.726 56.100 0.016 0.000 1.115 446 R CB -0.481 29.831 30.300 0.019 0.000 1.127 446 R HN -0.038 8.265 8.270 0.055 0.000 0.523 447 K N 5.995 126.395 120.400 -0.000 0.000 2.471 447 K HA 0.199 4.524 4.320 0.009 0.000 0.252 447 K C -1.081 175.515 176.600 -0.007 0.000 0.938 447 K CA -0.414 55.874 56.287 0.002 0.000 0.796 447 K CB 1.595 34.099 32.500 0.007 0.000 1.161 447 K HN 0.019 8.261 8.250 -0.014 0.000 0.425 448 K N 5.100 125.499 120.400 -0.003 0.000 2.569 448 K HA 0.258 4.573 4.320 -0.009 0.000 0.259 448 K C -2.595 174.004 176.600 -0.002 0.000 0.932 448 K CA -2.130 54.153 56.287 -0.006 0.000 0.833 448 K CB 1.166 33.661 32.500 -0.008 0.000 1.340 448 K HN 0.141 8.393 8.250 0.002 0.000 0.429 449 P HA 0.242 4.663 4.420 0.002 0.000 0.271 449 P C -1.481 175.819 177.300 -0.001 0.000 1.218 449 P CA -0.898 62.202 63.100 -0.000 0.000 0.780 449 P CB -0.629 31.071 31.700 -0.001 0.000 0.901 450 P HA 0.097 4.517 4.420 0.000 0.000 0.288 450 P C -0.323 176.977 177.300 -0.001 0.000 1.291 450 P CA -0.796 62.304 63.100 0.000 0.000 0.766 450 P CB 1.037 32.738 31.700 0.001 0.000 1.242 451 M N -1.618 117.981 119.600 -0.001 0.000 2.412 451 M HA -0.020 4.459 4.480 -0.001 0.000 0.263 451 M C -0.506 175.793 176.300 -0.000 0.000 1.122 451 M CA 1.261 56.561 55.300 -0.001 0.000 1.179 451 M CB -0.095 32.504 32.600 -0.001 0.000 1.335 451 M HN 0.112 8.402 8.290 -0.000 0.000 0.465 452 N N 1.005 119.705 118.700 -0.000 0.000 2.414 452 N HA -0.115 4.625 4.740 0.000 0.000 0.268 452 N C -0.195 175.315 175.510 0.000 0.000 1.286 452 N CA 1.274 54.324 53.050 0.000 0.000 0.896 452 N CB -1.095 37.392 38.487 0.001 0.000 1.093 452 N HN -0.128 8.252 8.380 0.000 0.000 0.480 453 S N -0.947 114.753 115.700 0.000 0.000 3.561 453 S HA -0.321 4.150 4.470 0.000 0.000 0.318 453 S C -0.046 174.554 174.600 0.000 0.000 1.181 453 S CA 1.002 59.202 58.200 0.000 0.000 0.916 453 S CB -0.687 62.514 63.200 0.001 0.000 0.966 453 S HN 0.544 8.854 8.310 0.000 0.000 0.550 454 G N 1.297 110.097 108.800 -0.000 0.000 2.605 454 G HA2 -0.023 3.937 3.960 0.000 0.000 0.215 454 G HA3 -0.023 4.041 3.960 -0.001 -0.105 0.215 454 G C -1.974 172.926 174.900 -0.001 0.000 1.279 454 G CA 0.731 45.831 45.100 -0.000 0.000 0.831 454 G HN 0.082 8.264 8.290 -0.000 0.108 0.560 455 P HA 0.191 4.610 4.420 -0.002 0.000 0.271 455 P C -1.103 176.196 177.300 -0.001 0.000 1.218 455 P CA -0.021 63.078 63.100 -0.001 0.000 0.780 455 P CB 1.506 33.205 31.700 -0.002 0.000 0.901 456 S N 0.348 116.048 115.700 -0.001 0.000 2.748 456 S HA 0.119 4.588 4.470 -0.000 0.000 0.241 456 S C -0.270 174.330 174.600 -0.000 0.000 1.064 456 S CA 0.626 58.826 58.200 -0.000 0.000 0.892 456 S CB 0.456 63.657 63.200 0.000 0.000 0.810 456 S HN 0.265 8.575 8.310 -0.001 0.000 0.555 457 S N 0.357 116.057 115.700 -0.001 0.000 2.672 457 S HA 0.232 4.702 4.470 -0.001 0.000 0.271 457 S C 0.178 174.777 174.600 -0.001 0.000 1.171 457 S CA -0.587 57.612 58.200 -0.001 0.000 0.817 457 S CB 0.994 64.193 63.200 -0.000 0.000 1.150 457 S HN -0.368 7.942 8.310 -0.001 0.000 0.478 458 G N 0.000 108.799 108.800 -0.001 0.000 5.446 458 G HA2 0.000 nan 3.960 nan 0.000 0.244 458 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 458 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 458 G HN 0.000 8.289 8.290 -0.001 0.000 0.925