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 2ooz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.345 177.300 0.074 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 2 M N 0.343 120.027 119.600 0.140 0.000 2.327 2 M HA 0.777 5.257 4.480 0.000 0.000 0.298 2 M C -1.742 174.725 176.300 0.279 0.000 1.065 2 M CA -0.607 54.796 55.300 0.172 0.000 0.916 2 M CB 2.637 35.308 32.600 0.118 0.000 1.630 2 M HN 0.248 nan 8.290 nan 0.000 0.442 3 F N 5.127 125.118 119.950 0.068 0.000 2.493 3 F HA 0.761 5.289 4.527 0.000 0.000 0.329 3 F C -1.699 174.148 175.800 0.079 0.000 1.126 3 F CA -1.220 56.813 58.000 0.054 0.000 0.937 3 F CB 1.284 40.277 39.000 -0.011 0.000 1.146 3 F HN 0.554 nan 8.300 nan 0.000 0.442 4 I N 6.953 127.186 120.570 -0.562 0.000 2.509 4 I HA 0.483 4.653 4.170 0.000 0.000 0.293 4 I C -0.984 174.682 176.117 -0.751 0.000 1.020 4 I CA -1.031 59.987 61.300 -0.471 0.000 1.088 4 I CB 1.496 39.384 38.000 -0.186 0.000 1.267 4 I HN 0.266 nan 8.210 nan 0.000 0.430 5 V N 5.907 125.506 119.914 -0.524 0.000 2.483 5 V HA 0.436 4.557 4.120 0.000 0.000 0.297 5 V C -0.188 175.785 176.094 -0.201 0.000 1.027 5 V CA -0.739 61.358 62.300 -0.338 0.000 0.855 5 V CB 1.959 33.704 31.823 -0.131 0.000 0.995 5 V HN 0.664 nan 8.190 nan 0.000 0.424 6 N N 2.449 121.066 118.700 -0.139 0.000 2.392 6 N HA 0.624 5.364 4.740 0.000 0.000 0.283 6 N C -0.638 174.850 175.510 -0.036 0.000 1.003 6 N CA -0.172 52.821 53.050 -0.094 0.000 0.892 6 N CB 2.473 40.915 38.487 -0.076 0.000 1.193 6 N HN 0.698 nan 8.380 nan 0.000 0.487 7 T N 0.053 114.591 114.554 -0.027 0.000 2.889 7 T HA 0.169 4.520 4.350 0.000 0.000 0.315 7 T C 0.341 175.034 174.700 -0.012 0.000 1.291 7 T CA -0.695 61.398 62.100 -0.011 0.000 1.028 7 T CB 0.773 69.634 68.868 -0.012 0.000 1.235 7 T HN 0.568 nan 8.240 nan 0.000 0.491 8 N N 2.059 120.754 118.700 -0.008 0.000 2.461 8 N HA 0.036 4.776 4.740 0.000 0.000 0.188 8 N C 0.480 175.980 175.510 -0.017 0.000 1.134 8 N CA 0.055 53.101 53.050 -0.008 0.000 0.878 8 N CB -0.351 38.136 38.487 -0.000 0.000 0.972 8 N HN 0.322 nan 8.380 nan 0.000 0.456 9 V N 2.437 122.336 119.914 -0.026 0.000 2.673 9 V HA 0.102 4.222 4.120 0.000 0.000 0.303 9 V C -1.912 174.163 176.094 -0.032 0.000 1.046 9 V CA -0.941 61.336 62.300 -0.037 0.000 1.126 9 V CB 0.445 32.234 31.823 -0.057 0.000 0.934 9 V HN 0.127 nan 8.190 nan 0.000 0.487 10 P HA 0.095 nan 4.420 nan 0.000 0.269 10 P C 0.600 177.885 177.300 -0.026 0.000 1.209 10 P CA -0.194 62.892 63.100 -0.023 0.000 0.776 10 P CB 0.527 32.214 31.700 -0.022 0.000 0.876 11 R N 3.805 124.297 120.500 -0.013 0.000 2.083 11 R HA -0.191 4.149 4.340 0.000 0.000 0.237 11 R C 1.836 178.128 176.300 -0.013 0.000 1.137 11 R CA 2.335 58.432 56.100 -0.006 0.000 0.951 11 R CB -1.306 28.998 30.300 0.007 0.000 0.851 11 R HN 0.479 nan 8.270 nan 0.000 0.434 12 A N -0.287 122.525 122.820 -0.013 0.000 2.131 12 A HA -0.082 4.238 4.320 0.000 0.000 0.220 12 A C 1.991 179.557 177.584 -0.030 0.000 1.158 12 A CA 1.744 53.772 52.037 -0.015 0.000 0.665 12 A CB -0.410 18.583 19.000 -0.012 0.000 0.795 12 A HN 0.461 nan 8.150 nan 0.000 0.460 13 S N -0.811 114.862 115.700 -0.044 0.000 2.603 13 S HA 0.132 4.602 4.470 0.000 0.000 0.220 13 S C 0.421 174.954 174.600 -0.112 0.000 0.967 13 S CA 0.000 58.159 58.200 -0.069 0.000 0.920 13 S CB -0.013 63.145 63.200 -0.070 0.000 0.773 13 S HN 0.233 nan 8.310 nan 0.000 0.529 14 V N 5.501 125.353 119.914 -0.102 0.000 2.389 14 V HA 0.222 4.342 4.120 0.000 0.000 0.264 14 V C -1.959 174.084 176.094 -0.086 0.000 1.049 14 V CA -2.081 60.126 62.300 -0.156 0.000 0.932 14 V CB 0.351 32.132 31.823 -0.069 0.000 1.011 14 V HN 0.217 nan 8.190 nan 0.000 0.475 15 P HA 0.102 nan 4.420 nan 0.000 0.268 15 P C -0.434 176.912 177.300 0.076 0.000 1.205 15 P CA -0.337 62.755 63.100 -0.014 0.000 0.771 15 P CB 0.740 32.428 31.700 -0.021 0.000 0.858 16 D N 1.515 121.954 120.400 0.064 0.000 2.472 16 D HA 0.223 4.863 4.640 0.000 0.000 0.237 16 D C 1.670 178.035 176.300 0.108 0.000 1.141 16 D CA 1.721 55.769 54.000 0.080 0.000 0.875 16 D CB -0.073 40.759 40.800 0.053 0.000 1.192 16 D HN 0.703 nan 8.370 nan 0.000 0.450 17 G N 1.663 110.533 108.800 0.116 0.000 2.179 17 G HA2 -0.374 3.587 3.960 0.000 0.000 0.260 17 G HA3 -0.374 3.587 3.960 0.000 0.000 0.260 17 G C 0.891 175.887 174.900 0.160 0.000 0.977 17 G CA 0.318 45.483 45.100 0.109 0.000 0.641 17 G HN 0.471 nan 8.290 nan 0.000 0.533 18 F N 1.032 121.005 119.950 0.038 0.000 2.134 18 F HA 0.136 4.663 4.527 0.000 0.000 0.299 18 F C 2.503 178.340 175.800 0.061 0.000 1.097 18 F CA 2.032 60.060 58.000 0.047 0.000 1.264 18 F CB -0.375 38.655 39.000 0.050 0.000 1.001 18 F HN 0.220 nan 8.300 nan 0.000 0.479 19 L N -0.928 120.307 121.223 0.021 0.000 2.046 19 L HA -0.248 4.092 4.340 0.000 0.000 0.208 19 L C 2.545 179.372 176.870 -0.071 0.000 1.077 19 L CA 1.533 56.334 54.840 -0.065 0.000 0.747 19 L CB -0.999 41.082 42.059 0.036 0.000 0.896 19 L HN 0.070 nan 8.230 nan 0.000 0.432 20 S N -0.577 115.112 115.700 -0.017 0.000 2.368 20 S HA -0.241 4.230 4.470 0.000 0.000 0.225 20 S C 1.876 176.453 174.600 -0.038 0.000 1.030 20 S CA 1.528 59.720 58.200 -0.012 0.000 0.999 20 S CB -0.154 63.055 63.200 0.015 0.000 0.844 20 S HN 0.441 nan 8.310 nan 0.000 0.459 21 E N 0.962 121.133 120.200 -0.047 0.000 2.077 21 E HA -0.113 4.237 4.350 0.000 0.000 0.193 21 E C 1.980 178.503 176.600 -0.128 0.000 0.989 21 E CA 0.831 57.198 56.400 -0.055 0.000 0.800 21 E CB -0.161 29.541 29.700 0.003 0.000 0.746 21 E HN 0.417 nan 8.360 nan 0.000 0.452 22 L N 0.446 121.519 121.223 -0.250 0.000 2.046 22 L HA -0.182 4.158 4.340 0.000 0.000 0.208 22 L C 2.681 179.464 176.870 -0.146 0.000 1.077 22 L CA 1.656 56.339 54.840 -0.261 0.000 0.747 22 L CB -0.623 41.239 42.059 -0.329 0.000 0.896 22 L HN 0.232 nan 8.230 nan 0.000 0.432 23 T N -0.778 113.720 114.554 -0.094 0.000 2.684 23 T HA -0.253 4.098 4.350 0.000 0.000 0.267 23 T C 1.886 176.559 174.700 -0.045 0.000 1.036 23 T CA 1.513 63.585 62.100 -0.048 0.000 1.148 23 T CB -0.219 68.636 68.868 -0.022 0.000 0.863 23 T HN 0.410 nan 8.240 nan 0.000 0.436 24 Q N 0.383 120.158 119.800 -0.042 0.000 2.079 24 Q HA -0.094 4.247 4.340 0.000 0.000 0.200 24 Q C 2.706 178.684 176.000 -0.037 0.000 0.974 24 Q CA 0.924 56.709 55.803 -0.029 0.000 0.840 24 Q CB -0.143 28.584 28.738 -0.018 0.000 0.898 24 Q HN 0.437 nan 8.270 nan 0.000 0.430 25 Q N 0.537 120.303 119.800 -0.057 0.000 2.124 25 Q HA -0.090 4.251 4.340 0.000 0.000 0.202 25 Q C 2.191 178.148 176.000 -0.072 0.000 0.977 25 Q CA 1.100 56.867 55.803 -0.059 0.000 0.850 25 Q CB -0.125 28.567 28.738 -0.078 0.000 0.901 25 Q HN 0.435 nan 8.270 nan 0.000 0.429 26 L N -0.101 121.057 121.223 -0.108 0.000 2.109 26 L HA -0.092 4.249 4.340 0.000 0.000 0.207 26 L C 2.432 179.259 176.870 -0.072 0.000 1.086 26 L CA 0.777 55.540 54.840 -0.130 0.000 0.760 26 L CB -0.553 41.406 42.059 -0.167 0.000 0.910 26 L HN 0.099 nan 8.230 nan 0.000 0.437 27 A N -0.218 122.574 122.820 -0.046 0.000 1.883 27 A HA -0.263 4.058 4.320 0.000 0.000 0.217 27 A C 2.220 179.796 177.584 -0.014 0.000 1.186 27 A CA 1.661 53.684 52.037 -0.022 0.000 0.624 27 A CB -0.437 18.557 19.000 -0.009 0.000 0.822 27 A HN 0.465 nan 8.150 nan 0.000 0.444 28 Q N -0.801 118.992 119.800 -0.011 0.000 2.046 28 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 28 Q C 2.470 178.482 176.000 0.019 0.000 0.975 28 Q CA 1.294 57.097 55.803 0.000 0.000 0.836 28 Q CB -0.379 28.358 28.738 -0.002 0.000 0.896 28 Q HN 0.669 nan 8.270 nan 0.000 0.428 29 A N 0.985 123.826 122.820 0.035 0.000 1.902 29 A HA -0.185 4.135 4.320 0.000 0.000 0.217 29 A C 2.267 179.965 177.584 0.190 0.000 1.181 29 A CA 2.008 54.118 52.037 0.122 0.000 0.623 29 A CB -0.845 18.259 19.000 0.175 0.000 0.818 29 A HN 0.529 nan 8.150 nan 0.000 0.443 30 T N -4.833 109.779 114.554 0.097 0.000 3.057 30 T HA 0.384 4.735 4.350 0.000 0.000 0.254 30 T C 1.461 176.177 174.700 0.026 0.000 1.094 30 T CA 1.127 63.278 62.100 0.085 0.000 1.088 30 T CB 0.014 68.870 68.868 -0.020 0.000 0.934 30 T HN 1.736 nan 8.240 nan 0.000 0.497 31 G N 1.764 110.567 108.800 0.006 0.000 2.148 31 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 31 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 31 G C -0.052 174.823 174.900 -0.042 0.000 0.981 31 G CA 0.182 45.272 45.100 -0.015 0.000 0.670 31 G HN 0.648 nan 8.290 nan 0.000 0.528 32 K N 0.397 120.766 120.400 -0.052 0.000 2.110 32 K HA 0.462 4.782 4.320 0.000 0.000 0.263 32 K C -2.625 173.959 176.600 -0.028 0.000 0.975 32 K CA -1.970 54.264 56.287 -0.087 0.000 0.895 32 K CB 1.480 33.902 32.500 -0.130 0.000 1.060 32 K HN -0.033 nan 8.250 nan 0.000 0.448 33 P HA -0.001 nan 4.420 nan 0.000 0.266 33 P C -1.817 175.553 177.300 0.116 0.000 1.195 33 P CA -0.968 62.186 63.100 0.090 0.000 0.768 33 P CB 0.179 31.990 31.700 0.185 0.000 0.838 34 P HA -0.185 nan 4.420 nan 0.000 0.221 34 P C 1.008 178.337 177.300 0.048 0.000 1.145 34 P CA 1.437 64.564 63.100 0.046 0.000 0.795 34 P CB 0.145 31.858 31.700 0.023 0.000 0.775 35 Q N -1.214 118.614 119.800 0.046 0.000 2.291 35 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 35 Q C 1.541 177.461 176.000 -0.132 0.000 0.976 35 Q CA 1.394 57.167 55.803 -0.051 0.000 0.875 35 Q CB -0.838 27.831 28.738 -0.115 0.000 0.927 35 Q HN 0.448 nan 8.270 nan 0.000 0.450 36 Y N -0.845 119.419 120.300 -0.060 0.000 2.462 36 Y HA 0.117 4.668 4.550 0.001 0.000 0.261 36 Y C 0.210 176.066 175.900 -0.073 0.000 1.146 36 Y CA -0.517 57.519 58.100 -0.106 0.000 1.283 36 Y CB 0.719 39.069 38.460 -0.184 0.000 1.090 36 Y HN -0.009 nan 8.280 nan 0.000 0.526 37 I N 1.251 121.874 120.570 0.089 0.000 2.416 37 I HA 0.293 4.463 4.170 0.000 0.000 0.288 37 I C 0.356 176.504 176.117 0.053 0.000 1.051 37 I CA -0.534 60.798 61.300 0.055 0.000 1.375 37 I CB 0.244 38.260 38.000 0.027 0.000 1.407 37 I HN -0.046 nan 8.210 nan 0.000 0.516 38 A N 6.981 129.843 122.820 0.069 0.000 2.342 38 A HA 0.785 5.105 4.320 0.000 0.000 0.323 38 A C -0.701 176.945 177.584 0.104 0.000 1.125 38 A CA -0.483 51.598 52.037 0.072 0.000 0.785 38 A CB 1.554 20.597 19.000 0.071 0.000 1.221 38 A HN 0.442 nan 8.150 nan 0.000 0.463 39 V N 2.428 122.401 119.914 0.097 0.000 2.735 39 V HA 0.522 4.642 4.120 0.000 0.000 0.310 39 V C -0.625 175.563 176.094 0.157 0.000 1.061 39 V CA -0.446 61.937 62.300 0.138 0.000 0.913 39 V CB 1.992 33.874 31.823 0.099 0.000 1.005 39 V HN 1.013 nan 8.190 nan 0.000 0.428 40 H N 2.501 121.577 119.070 0.010 0.000 3.017 40 H HA 0.704 5.260 4.556 0.000 0.000 0.340 40 H C -2.022 173.294 175.328 -0.020 0.000 1.014 40 H CA -0.515 55.529 56.048 -0.006 0.000 1.341 40 H CB 2.091 31.839 29.762 -0.023 0.000 1.739 40 H HN 0.460 nan 8.280 nan 0.000 0.506 41 V N 6.135 126.134 119.914 0.143 0.000 2.448 41 V HA 0.264 4.384 4.120 0.000 0.000 0.295 41 V C -0.390 175.696 176.094 -0.013 0.000 1.025 41 V CA -0.728 61.601 62.300 0.049 0.000 0.859 41 V CB 1.633 33.583 31.823 0.211 0.000 0.988 41 V HN 0.521 nan 8.190 nan 0.000 0.431 42 V N 7.495 127.339 119.914 -0.116 0.000 2.305 42 V HA 0.409 4.529 4.120 0.000 0.000 0.275 42 V C -2.141 173.929 176.094 -0.041 0.000 1.020 42 V CA -1.255 60.990 62.300 -0.091 0.000 0.811 42 V CB 1.490 33.202 31.823 -0.186 0.000 1.031 42 V HN 0.721 nan 8.190 nan 0.000 0.439 43 P HA 0.403 nan 4.420 nan 0.000 0.301 43 P C -0.299 176.997 177.300 -0.006 0.000 1.309 43 P CA -0.156 62.940 63.100 -0.007 0.000 0.782 43 P CB 0.988 32.688 31.700 -0.001 0.000 1.282 44 D N -2.610 117.785 120.400 -0.008 0.000 2.911 44 D HA -0.113 4.527 4.640 0.000 0.000 0.227 44 D C -0.129 176.169 176.300 -0.003 0.000 1.164 44 D CA 0.997 54.994 54.000 -0.005 0.000 0.782 44 D CB -0.731 40.069 40.800 -0.000 0.000 1.094 44 D HN 0.398 nan 8.370 nan 0.000 0.425 45 Q N 0.138 119.935 119.800 -0.005 0.000 2.299 45 Q HA 0.359 4.700 4.340 0.000 0.000 0.246 45 Q C 0.377 176.379 176.000 0.003 0.000 0.935 45 Q CA -0.586 55.216 55.803 -0.002 0.000 0.887 45 Q CB 1.302 30.036 28.738 -0.006 0.000 1.223 45 Q HN 0.257 nan 8.270 nan 0.000 0.439 46 L N 4.761 125.987 121.223 0.005 0.000 2.312 46 L HA 0.309 4.649 4.340 0.000 0.000 0.287 46 L C -0.596 176.281 176.870 0.012 0.000 1.091 46 L CA 0.520 55.365 54.840 0.008 0.000 0.846 46 L CB -0.440 41.623 42.059 0.007 0.000 1.219 46 L HN 0.645 nan 8.230 nan 0.000 0.439 47 M N 3.698 123.309 119.600 0.018 0.000 2.683 47 M HA 0.982 5.463 4.480 0.000 0.000 0.274 47 M C -1.371 174.951 176.300 0.038 0.000 1.272 47 M CA -0.756 54.561 55.300 0.028 0.000 0.833 47 M CB 1.999 34.621 32.600 0.037 0.000 1.708 47 M HN 0.373 nan 8.290 nan 0.000 0.463 48 A N 0.944 123.793 122.820 0.048 0.000 2.572 48 A HA 0.878 5.198 4.320 0.000 0.000 0.295 48 A C -2.322 175.320 177.584 0.096 0.000 1.072 48 A CA -0.556 51.520 52.037 0.064 0.000 0.691 48 A CB 1.788 20.809 19.000 0.035 0.000 1.291 48 A HN 0.878 nan 8.150 nan 0.000 0.404 49 F N 1.388 121.310 119.950 -0.048 0.000 2.507 49 F HA 0.533 5.060 4.527 0.000 0.000 0.328 49 F C 1.090 176.853 175.800 -0.061 0.000 1.136 49 F CA 0.796 58.747 58.000 -0.082 0.000 0.930 49 F CB 1.905 40.821 39.000 -0.139 0.000 1.166 49 F HN 1.466 nan 8.300 nan 0.000 0.436 50 G N 3.259 112.025 108.800 -0.057 0.000 2.203 50 G HA2 -0.052 3.908 3.960 0.000 0.000 0.263 50 G HA3 -0.052 3.908 3.960 0.000 0.000 0.263 50 G C 1.089 176.011 174.900 0.038 0.000 1.012 50 G CA 0.610 45.725 45.100 0.026 0.000 0.749 50 G HN 2.139 nan 8.290 nan 0.000 0.512 51 G N -1.901 106.912 108.800 0.022 0.000 2.217 51 G HA2 0.010 3.970 3.960 0.000 0.000 0.246 51 G HA3 0.010 3.970 3.960 0.000 0.000 0.246 51 G C 0.648 175.569 174.900 0.035 0.000 0.990 51 G CA 1.368 46.481 45.100 0.022 0.000 0.627 51 G HN 2.203 nan 8.290 nan 0.000 0.522 52 S N 0.245 115.980 115.700 0.058 0.000 2.554 52 S HA 0.609 5.079 4.470 0.000 0.000 0.278 52 S C 1.391 176.021 174.600 0.050 0.000 1.242 52 S CA 0.819 59.048 58.200 0.049 0.000 1.051 52 S CB 1.402 64.632 63.200 0.049 0.000 0.986 52 S HN 1.416 nan 8.310 nan 0.000 0.502 53 S N 2.817 118.534 115.700 0.028 0.000 2.614 53 S HA 0.253 4.723 4.470 0.000 0.000 0.230 53 S C 0.189 174.794 174.600 0.008 0.000 0.952 53 S CA -0.536 57.676 58.200 0.021 0.000 0.949 53 S CB -0.183 63.025 63.200 0.013 0.000 0.786 53 S HN 0.706 nan 8.310 nan 0.000 0.478 54 E N 2.873 123.075 120.200 0.003 0.000 2.409 54 E HA 0.256 4.606 4.350 0.000 0.000 0.257 54 E C -2.559 174.023 176.600 -0.031 0.000 1.150 54 E CA -2.156 54.233 56.400 -0.018 0.000 0.942 54 E CB -0.284 29.398 29.700 -0.029 0.000 0.979 54 E HN 0.198 nan 8.360 nan 0.000 0.447 55 P HA -0.083 nan 4.420 nan 0.000 0.261 55 P C -0.494 176.754 177.300 -0.087 0.000 1.173 55 P CA 0.400 63.467 63.100 -0.055 0.000 0.760 55 P CB 0.280 31.944 31.700 -0.060 0.000 0.783 56 C N 1.349 120.609 119.300 -0.067 0.000 3.336 56 C HA 0.956 5.417 4.460 0.000 0.000 0.339 56 C C -1.239 173.729 174.990 -0.036 0.000 1.468 56 C CA -0.963 57.994 59.018 -0.100 0.000 1.287 56 C CB 1.179 28.888 27.740 -0.053 0.000 1.682 56 C HN 0.665 nan 8.230 nan 0.000 0.451 57 A N 0.589 123.399 122.820 -0.017 0.000 2.547 57 A HA 0.800 5.121 4.320 0.000 0.000 0.297 57 A C -1.660 175.982 177.584 0.096 0.000 1.056 57 A CA -0.427 51.630 52.037 0.033 0.000 0.688 57 A CB 0.993 20.011 19.000 0.030 0.000 1.282 57 A HN 1.128 nan 8.150 nan 0.000 0.400 58 L N 1.684 122.957 121.223 0.083 0.000 2.343 58 L HA 0.549 4.889 4.340 0.000 0.000 0.278 58 L C -0.700 176.184 176.870 0.024 0.000 0.996 58 L CA -0.499 54.411 54.840 0.116 0.000 0.831 58 L CB 1.373 43.499 42.059 0.111 0.000 1.232 58 L HN 0.814 nan 8.230 nan 0.000 0.413 59 C N 0.982 120.295 119.300 0.022 0.000 2.822 59 C HA 0.909 5.369 4.460 0.000 0.000 0.341 59 C C 0.151 175.091 174.990 -0.083 0.000 1.301 59 C CA -0.759 58.195 59.018 -0.108 0.000 1.706 59 C CB 1.982 29.676 27.740 -0.076 0.000 2.178 59 C HN 0.846 nan 8.230 nan 0.000 0.481 60 S N 0.232 115.851 115.700 -0.134 0.000 2.533 60 S HA 0.743 5.214 4.470 0.000 0.000 0.271 60 S C -1.605 173.036 174.600 0.068 0.000 1.143 60 S CA -0.522 57.660 58.200 -0.030 0.000 0.891 60 S CB 1.422 64.718 63.200 0.160 0.000 1.105 60 S HN 0.864 nan 8.310 nan 0.000 0.468 61 L N 2.521 123.754 121.223 0.017 0.000 2.372 61 L HA 0.673 5.013 4.340 0.000 0.000 0.274 61 L C -1.621 175.330 176.870 0.137 0.000 0.988 61 L CA -0.104 54.846 54.840 0.185 0.000 0.833 61 L CB 1.185 43.324 42.059 0.133 0.000 1.236 61 L HN 0.968 nan 8.230 nan 0.000 0.410 62 H N 2.489 121.686 119.070 0.212 0.000 2.457 62 H HA 0.842 5.398 4.556 0.000 0.000 0.335 62 H C -0.644 174.753 175.328 0.116 0.000 1.115 62 H CA -0.278 55.895 56.048 0.209 0.000 1.219 62 H CB 1.899 31.743 29.762 0.138 0.000 1.471 62 H HN 0.603 nan 8.280 nan 0.000 0.491 63 S N 1.984 117.810 115.700 0.211 0.000 2.550 63 S HA 0.430 4.900 4.470 0.000 0.000 0.270 63 S C -1.211 173.427 174.600 0.065 0.000 1.145 63 S CA -0.781 57.473 58.200 0.090 0.000 0.852 63 S CB 0.765 63.995 63.200 0.050 0.000 1.119 63 S HN 0.549 nan 8.310 nan 0.000 0.465 64 I N 4.187 124.746 120.570 -0.020 0.000 2.281 64 I HA 0.526 4.696 4.170 0.000 0.000 0.293 64 I C 0.994 177.088 176.117 -0.038 0.000 1.085 64 I CA 0.505 61.786 61.300 -0.032 0.000 1.257 64 I CB 0.095 38.025 38.000 -0.116 0.000 1.430 64 I HN 1.028 nan 8.210 nan 0.000 0.489 65 G N 5.495 114.298 108.800 0.005 0.000 2.760 65 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 65 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 65 G C 0.181 175.097 174.900 0.026 0.000 1.359 65 G CA -0.754 44.347 45.100 0.003 0.000 0.861 65 G HN 0.570 nan 8.290 nan 0.000 0.541 66 K N -2.091 118.326 120.400 0.029 0.000 3.160 66 K HA -0.157 4.164 4.320 0.000 0.000 0.280 66 K C 0.296 176.991 176.600 0.160 0.000 1.154 66 K CA 1.662 57.998 56.287 0.080 0.000 0.822 66 K CB -1.600 30.960 32.500 0.101 0.000 1.239 66 K HN 1.004 nan 8.250 nan 0.000 0.489 67 I N 0.003 120.626 120.570 0.088 0.000 2.466 67 I HA 0.681 4.852 4.170 0.000 0.000 0.289 67 I C 0.866 176.974 176.117 -0.015 0.000 1.026 67 I CA -0.225 61.124 61.300 0.082 0.000 1.078 67 I CB 1.831 39.892 38.000 0.103 0.000 1.249 67 I HN 0.239 nan 8.210 nan 0.000 0.429 68 G N 2.946 111.690 108.800 -0.094 0.000 2.451 68 G HA2 0.437 4.398 3.960 0.000 0.000 0.292 68 G HA3 0.437 4.398 3.960 0.000 0.000 0.292 68 G C 0.426 175.226 174.900 -0.166 0.000 1.427 68 G CA -0.057 44.977 45.100 -0.109 0.000 0.792 68 G HN 0.687 nan 8.290 nan 0.000 0.498 69 G N 0.254 108.977 108.800 -0.128 0.000 2.586 69 G HA2 0.077 4.037 3.960 0.000 0.000 0.218 69 G HA3 0.077 4.037 3.960 0.000 0.000 0.218 69 G C 2.076 176.875 174.900 -0.169 0.000 1.216 69 G CA 2.815 47.837 45.100 -0.131 0.000 0.786 69 G HN 1.649 nan 8.290 nan 0.000 0.583 70 A N 0.119 122.842 122.820 -0.162 0.000 1.877 70 A HA -0.076 4.244 4.320 0.000 0.000 0.216 70 A C 2.396 179.813 177.584 -0.278 0.000 1.186 70 A CA 2.059 53.988 52.037 -0.179 0.000 0.620 70 A CB -0.503 18.411 19.000 -0.143 0.000 0.822 70 A HN 0.519 nan 8.150 nan 0.000 0.443 71 Q N -0.327 119.262 119.800 -0.352 0.000 2.084 71 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 71 Q C 1.808 177.285 176.000 -0.871 0.000 0.978 71 Q CA 1.487 56.913 55.803 -0.629 0.000 0.844 71 Q CB -0.286 28.117 28.738 -0.558 0.000 0.898 71 Q HN 0.619 nan 8.270 nan 0.000 0.426 72 N N 0.612 118.947 118.700 -0.609 0.000 2.188 72 N HA -0.101 4.639 4.740 0.000 0.000 0.184 72 N C 1.537 176.795 175.510 -0.420 0.000 1.018 72 N CA 0.996 53.616 53.050 -0.716 0.000 0.858 72 N CB -0.148 37.868 38.487 -0.785 0.000 0.989 72 N HN 0.194 nan 8.380 nan 0.000 0.426 73 R N 0.024 120.354 120.500 -0.284 0.000 2.081 73 R HA -0.003 4.337 4.340 0.000 0.000 0.235 73 R C 2.255 178.479 176.300 -0.127 0.000 1.131 73 R CA 1.145 57.158 56.100 -0.145 0.000 0.960 73 R CB -0.337 29.892 30.300 -0.118 0.000 0.856 73 R HN 0.145 nan 8.270 nan 0.000 0.436 74 S N -0.126 115.438 115.700 -0.228 0.000 2.368 74 S HA -0.127 4.343 4.470 0.000 0.000 0.224 74 S C 1.811 176.367 174.600 -0.074 0.000 1.029 74 S CA 1.009 59.096 58.200 -0.187 0.000 0.988 74 S CB -0.220 62.806 63.200 -0.290 0.000 0.838 74 S HN 0.391 nan 8.310 nan 0.000 0.462 75 Y N 1.338 121.595 120.300 -0.072 0.000 2.224 75 Y HA -0.114 4.436 4.550 0.001 0.000 0.289 75 Y C 3.046 178.991 175.900 0.074 0.000 1.146 75 Y CA 0.877 58.974 58.100 -0.005 0.000 1.182 75 Y CB -0.316 38.171 38.460 0.045 0.000 0.983 75 Y HN 0.282 nan 8.280 nan 0.000 0.524 76 S N 0.031 115.890 115.700 0.265 0.000 2.368 76 S HA -0.200 4.270 4.470 0.000 0.000 0.224 76 S C 1.931 176.612 174.600 0.136 0.000 1.029 76 S CA 1.287 59.633 58.200 0.244 0.000 0.988 76 S CB -0.242 63.094 63.200 0.226 0.000 0.838 76 S HN 0.355 nan 8.310 nan 0.000 0.462 77 K N 0.865 121.315 120.400 0.082 0.000 2.032 77 K HA -0.132 4.188 4.320 0.000 0.000 0.209 77 K C 2.189 178.821 176.600 0.054 0.000 1.048 77 K CA 1.300 57.618 56.287 0.051 0.000 0.927 77 K CB -0.317 32.195 32.500 0.019 0.000 0.712 77 K HN 0.236 nan 8.250 nan 0.000 0.441 78 L N 1.516 122.775 121.223 0.060 0.000 1.994 78 L HA -0.152 4.188 4.340 0.000 0.000 0.208 78 L C 2.065 178.954 176.870 0.032 0.000 1.071 78 L CA 1.603 56.469 54.840 0.043 0.000 0.745 78 L CB -0.401 41.688 42.059 0.051 0.000 0.892 78 L HN 0.238 nan 8.230 nan 0.000 0.431 79 L N -1.610 119.632 121.223 0.033 0.000 2.056 79 L HA -0.237 4.103 4.340 0.000 0.000 0.207 79 L C 2.619 179.547 176.870 0.096 0.000 1.078 79 L CA 1.213 56.062 54.840 0.014 0.000 0.749 79 L CB -0.799 41.239 42.059 -0.035 0.000 0.901 79 L HN 0.384 nan 8.230 nan 0.000 0.433 80 C N 0.185 119.545 119.300 0.101 0.000 2.425 80 C HA -0.100 4.361 4.460 0.000 0.000 0.277 80 C C 2.897 177.927 174.990 0.068 0.000 1.280 80 C CA 0.935 60.006 59.018 0.088 0.000 1.744 80 C CB -1.481 26.303 27.740 0.074 0.000 1.989 80 C HN 0.709 nan 8.230 nan 0.000 0.491 81 G N 0.106 108.942 108.800 0.060 0.000 2.408 81 G HA2 -0.135 3.826 3.960 0.000 0.000 0.217 81 G HA3 -0.135 3.826 3.960 0.000 0.000 0.217 81 G C 1.565 176.506 174.900 0.068 0.000 1.150 81 G CA 0.521 45.650 45.100 0.050 0.000 0.776 81 G HN 0.517 nan 8.290 nan 0.000 0.542 82 L N -0.175 121.105 121.223 0.095 0.000 2.056 82 L HA 0.056 4.396 4.340 0.000 0.000 0.207 82 L C 2.879 179.868 176.870 0.199 0.000 1.078 82 L CA 0.506 55.441 54.840 0.159 0.000 0.749 82 L CB -0.347 41.813 42.059 0.167 0.000 0.901 82 L HN 0.171 nan 8.230 nan 0.000 0.433 83 L N -0.515 120.818 121.223 0.184 0.000 2.093 83 L HA -0.176 4.164 4.340 0.000 0.000 0.208 83 L C 2.847 179.741 176.870 0.040 0.000 1.085 83 L CA 1.086 56.009 54.840 0.138 0.000 0.755 83 L CB -0.718 41.425 42.059 0.140 0.000 0.904 83 L HN 0.238 nan 8.230 nan 0.000 0.435 84 A N -0.303 122.538 122.820 0.035 0.000 1.898 84 A HA -0.236 4.084 4.320 0.000 0.000 0.216 84 A C 2.289 179.872 177.584 -0.003 0.000 1.181 84 A CA 1.781 53.820 52.037 0.003 0.000 0.620 84 A CB -0.404 18.598 19.000 0.004 0.000 0.819 84 A HN 0.458 nan 8.150 nan 0.000 0.442 85 E N -0.957 119.254 120.200 0.018 0.000 2.076 85 E HA -0.145 4.206 4.350 0.000 0.000 0.190 85 E C 2.105 178.700 176.600 -0.008 0.000 0.979 85 E CA 0.637 57.045 56.400 0.013 0.000 0.807 85 E CB 0.033 29.755 29.700 0.036 0.000 0.761 85 E HN 0.333 nan 8.360 nan 0.000 0.454 86 R N -0.163 120.327 120.500 -0.017 0.000 2.140 86 R HA 0.122 4.462 4.340 0.000 0.000 0.213 86 R C 2.059 178.225 176.300 -0.223 0.000 1.059 86 R CA 0.524 56.556 56.100 -0.114 0.000 1.000 86 R CB -0.038 30.175 30.300 -0.145 0.000 0.910 86 R HN 0.286 nan 8.270 nan 0.000 0.455 87 L N 0.531 121.635 121.223 -0.199 0.000 2.731 87 L HA 0.260 4.601 4.340 0.000 0.000 0.240 87 L C -0.096 176.711 176.870 -0.106 0.000 1.120 87 L CA -0.235 54.490 54.840 -0.191 0.000 0.913 87 L CB 0.307 42.242 42.059 -0.206 0.000 1.213 87 L HN -0.031 nan 8.230 nan 0.000 0.515 88 R N 0.387 120.841 120.500 -0.076 0.000 3.656 88 R HA -0.117 4.223 4.340 0.000 0.000 0.297 88 R C -0.463 175.802 176.300 -0.058 0.000 1.166 88 R CA 0.628 56.694 56.100 -0.057 0.000 0.799 88 R CB -2.928 27.339 30.300 -0.055 0.000 1.285 88 R HN 0.334 nan 8.270 nan 0.000 0.477 89 I N 0.563 121.099 120.570 -0.057 0.000 2.359 89 I HA 0.145 4.316 4.170 0.000 0.000 0.294 89 I C 1.128 177.199 176.117 -0.075 0.000 0.987 89 I CA -0.490 60.768 61.300 -0.071 0.000 1.225 89 I CB 1.794 39.756 38.000 -0.064 0.000 1.366 89 I HN 0.026 nan 8.210 nan 0.000 0.466 90 S N 7.002 122.638 115.700 -0.106 0.000 2.533 90 S HA 0.164 4.635 4.470 0.000 0.000 0.282 90 S C -1.471 173.050 174.600 -0.132 0.000 1.304 90 S CA -1.066 57.069 58.200 -0.108 0.000 1.063 90 S CB 0.861 63.986 63.200 -0.124 0.000 0.881 90 S HN 0.367 nan 8.310 nan 0.000 0.493 91 P HA -0.144 nan 4.420 nan 0.000 0.217 91 P C 0.739 177.971 177.300 -0.113 0.000 1.148 91 P CA 1.157 64.219 63.100 -0.063 0.000 0.828 91 P CB -0.026 31.663 31.700 -0.018 0.000 0.783 92 D N -1.458 118.853 120.400 -0.149 0.000 2.352 92 D HA -0.097 4.543 4.640 0.000 0.000 0.232 92 D C 0.900 176.894 176.300 -0.511 0.000 1.055 92 D CA 0.471 54.359 54.000 -0.187 0.000 0.891 92 D CB -0.515 40.224 40.800 -0.101 0.000 0.897 92 D HN 0.185 nan 8.370 nan 0.000 0.529 93 R N -0.015 120.072 120.500 -0.688 0.000 2.700 93 R HA 0.344 4.685 4.340 0.000 0.000 0.399 93 R C -0.994 174.707 176.300 -0.997 0.000 1.115 93 R CA -0.241 55.026 56.100 -1.387 0.000 1.058 93 R CB 1.471 31.297 30.300 -0.790 0.000 1.389 93 R HN -0.028 nan 8.270 nan 0.000 0.582 94 V N 0.781 120.347 119.914 -0.581 0.000 2.638 94 V HA 0.395 4.515 4.120 0.000 0.000 0.306 94 V C -0.889 175.286 176.094 0.135 0.000 1.052 94 V CA -0.789 61.431 62.300 -0.133 0.000 0.885 94 V CB 2.289 34.101 31.823 -0.018 0.000 0.999 94 V HN 0.213 nan 8.190 nan 0.000 0.424 95 Y N 4.404 124.831 120.300 0.213 0.000 2.409 95 Y HA 0.683 5.233 4.550 0.000 0.000 0.343 95 Y C -0.184 175.756 175.900 0.066 0.000 0.973 95 Y CA -1.058 57.147 58.100 0.175 0.000 1.064 95 Y CB 2.384 40.956 38.460 0.187 0.000 1.207 95 Y HN 0.459 nan 8.280 nan 0.000 0.452 96 I N 3.763 124.428 120.570 0.158 0.000 2.468 96 I HA 0.225 4.395 4.170 0.000 0.000 0.284 96 I C -1.098 174.805 176.117 -0.356 0.000 1.038 96 I CA -0.495 60.749 61.300 -0.094 0.000 1.083 96 I CB 1.585 39.511 38.000 -0.123 0.000 1.223 96 I HN 0.607 nan 8.210 nan 0.000 0.443 97 N N 5.613 124.098 118.700 -0.357 0.000 2.434 97 N HA 0.386 5.126 4.740 0.000 0.000 0.272 97 N C -1.411 173.624 175.510 -0.792 0.000 1.040 97 N CA -0.457 52.295 53.050 -0.496 0.000 0.956 97 N CB 0.925 39.212 38.487 -0.333 0.000 1.108 97 N HN 0.386 nan 8.380 nan 0.000 0.481 98 Y N 1.943 121.943 120.300 -0.499 0.000 2.330 98 Y HA 0.326 4.876 4.550 0.001 0.000 0.336 98 Y C -0.689 174.831 175.900 -0.635 0.000 1.036 98 Y CA -0.559 57.311 58.100 -0.383 0.000 1.125 98 Y CB 0.781 39.162 38.460 -0.131 0.000 1.194 98 Y HN 0.433 nan 8.280 nan 0.000 0.469 99 Y N 1.437 121.726 120.300 -0.017 0.000 2.338 99 Y HA 0.215 4.765 4.550 0.000 0.000 0.333 99 Y C -0.539 175.396 175.900 0.060 0.000 0.968 99 Y CA -1.397 56.686 58.100 -0.029 0.000 1.123 99 Y CB 1.382 39.739 38.460 -0.172 0.000 1.165 99 Y HN 0.504 nan 8.280 nan 0.000 0.452 100 D N 4.533 125.051 120.400 0.195 0.000 2.411 100 D HA 0.198 4.839 4.640 0.000 0.000 0.225 100 D C -0.531 175.861 176.300 0.153 0.000 1.156 100 D CA -0.129 53.958 54.000 0.144 0.000 0.874 100 D CB 0.550 41.406 40.800 0.092 0.000 1.034 100 D HN 0.342 nan 8.370 nan 0.000 0.502 101 M N 2.407 122.101 119.600 0.156 0.000 2.274 101 M HA 0.252 4.732 4.480 0.000 0.000 0.344 101 M C 0.225 176.581 176.300 0.095 0.000 1.161 101 M CA -0.645 54.739 55.300 0.140 0.000 1.126 101 M CB 0.715 33.409 32.600 0.155 0.000 1.522 101 M HN 0.154 nan 8.290 nan 0.000 0.461 102 N N 1.129 119.883 118.700 0.090 0.000 2.514 102 N HA 0.314 5.054 4.740 0.000 0.000 0.277 102 N C 0.843 176.409 175.510 0.093 0.000 1.126 102 N CA -0.051 53.044 53.050 0.075 0.000 0.978 102 N CB 1.242 39.770 38.487 0.068 0.000 1.106 102 N HN 0.749 nan 8.380 nan 0.000 0.461 103 A N 2.248 125.122 122.820 0.090 0.000 1.986 103 A HA -0.194 4.126 4.320 0.000 0.000 0.220 103 A C 1.906 179.596 177.584 0.176 0.000 1.171 103 A CA 2.138 54.263 52.037 0.146 0.000 0.640 103 A CB -0.705 18.372 19.000 0.129 0.000 0.811 103 A HN 0.717 nan 8.150 nan 0.000 0.451 104 A N -0.569 122.322 122.820 0.119 0.000 2.121 104 A HA -0.063 4.257 4.320 0.000 0.000 0.218 104 A C 1.401 179.041 177.584 0.092 0.000 1.154 104 A CA 1.267 53.364 52.037 0.099 0.000 0.679 104 A CB -0.315 18.727 19.000 0.071 0.000 0.795 104 A HN 0.501 nan 8.150 nan 0.000 0.458 105 N N -0.288 118.472 118.700 0.100 0.000 2.251 105 N HA 0.197 4.937 4.740 0.000 0.000 0.217 105 N C -0.870 174.703 175.510 0.105 0.000 1.124 105 N CA 0.289 53.391 53.050 0.086 0.000 0.843 105 N CB 1.062 39.593 38.487 0.073 0.000 1.024 105 N HN 0.137 nan 8.380 nan 0.000 0.501 106 V N 0.302 120.312 119.914 0.160 0.000 2.409 106 V HA 0.555 4.676 4.120 0.000 0.000 0.290 106 V C 0.590 176.798 176.094 0.190 0.000 1.017 106 V CA -1.114 61.315 62.300 0.215 0.000 0.841 106 V CB 1.410 33.451 31.823 0.364 0.000 1.003 106 V HN 0.117 nan 8.190 nan 0.000 0.426 107 G N 3.163 112.031 108.800 0.113 0.000 2.420 107 G HA2 0.547 4.507 3.960 0.000 0.000 0.284 107 G HA3 0.547 4.507 3.960 0.000 0.000 0.284 107 G C -1.440 173.516 174.900 0.092 0.000 1.177 107 G CA -0.344 44.786 45.100 0.050 0.000 0.841 107 G HN 0.856 nan 8.290 nan 0.000 0.527 108 W N 2.033 123.172 121.300 -0.269 0.000 3.645 108 W HA 0.374 5.034 4.660 0.000 0.000 0.285 108 W C -0.125 176.232 176.519 -0.270 0.000 1.266 108 W CA -0.827 56.340 57.345 -0.296 0.000 1.212 108 W CB 0.481 29.609 29.460 -0.554 0.000 1.306 108 W HN 0.814 nan 8.180 nan 0.000 0.552 109 N N 4.785 122.848 118.700 -1.062 0.000 2.705 109 N HA -0.334 4.407 4.740 0.000 0.000 0.255 109 N C 0.298 175.488 175.510 -0.532 0.000 1.008 109 N CA 1.632 54.061 53.050 -1.035 0.000 0.742 109 N CB -0.956 36.426 38.487 -1.843 0.000 0.906 109 N HN 0.898 nan 8.380 nan 0.000 0.541 110 N N -1.867 116.634 118.700 -0.333 0.000 2.863 110 N HA -0.236 4.505 4.740 0.000 0.000 0.245 110 N C -0.368 175.049 175.510 -0.155 0.000 1.001 110 N CA 1.166 54.093 53.050 -0.205 0.000 0.901 110 N CB -0.742 37.633 38.487 -0.187 0.000 1.124 110 N HN 0.517 nan 8.380 nan 0.000 0.582 111 S N -1.973 113.628 115.700 -0.165 0.000 3.341 111 S HA 0.725 5.195 4.470 0.000 0.000 0.326 111 S C -0.782 173.770 174.600 -0.079 0.000 1.178 111 S CA 0.173 58.315 58.200 -0.097 0.000 1.002 111 S CB 1.266 64.418 63.200 -0.079 0.000 1.385 111 S HN 0.276 nan 8.310 nan 0.000 0.710 112 T N -1.171 113.357 114.554 -0.043 0.000 2.858 112 T HA 0.619 4.969 4.350 0.000 0.000 0.285 112 T C -0.077 174.616 174.700 -0.012 0.000 1.052 112 T CA -0.494 61.593 62.100 -0.021 0.000 1.009 112 T CB 0.569 69.470 68.868 0.054 0.000 1.241 112 T HN 0.372 nan 8.240 nan 0.000 0.542 113 F N 0.957 120.999 119.950 0.153 0.000 2.811 113 F HA 0.450 4.978 4.527 0.000 0.000 0.301 113 F C 1.970 177.818 175.800 0.080 0.000 1.151 113 F CA -0.231 57.844 58.000 0.125 0.000 1.412 113 F CB -0.282 38.757 39.000 0.066 0.000 1.113 113 F HN 0.791 nan 8.300 nan 0.000 0.579 114 A N 0.000 122.948 122.820 0.214 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.121 52.037 0.140 0.000 0.836 114 A CB 0.000 19.058 19.000 0.097 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486