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 3dji_1_B 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 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 M N 0.277 119.959 119.600 0.137 0.000 2.378 2 M HA 0.742 5.232 4.480 0.017 0.000 0.289 2 M C -1.886 174.577 176.300 0.271 0.000 1.136 2 M CA -0.588 54.811 55.300 0.165 0.000 0.917 2 M CB 2.771 35.436 32.600 0.109 0.000 1.669 2 M HN 0.284 nan 8.290 nan 0.000 0.461 3 F N 4.318 124.304 119.950 0.061 0.000 2.493 3 F HA 0.782 5.319 4.527 0.017 0.000 0.329 3 F C -1.785 174.051 175.800 0.060 0.000 1.126 3 F CA -1.267 56.761 58.000 0.046 0.000 0.937 3 F CB 1.258 40.252 39.000 -0.011 0.000 1.146 3 F HN 0.638 nan 8.300 nan 0.000 0.442 4 I N 6.902 127.143 120.570 -0.549 0.000 2.433 4 I HA 0.522 4.703 4.170 0.017 0.000 0.292 4 I C -1.022 174.642 176.117 -0.754 0.000 1.001 4 I CA -1.282 59.715 61.300 -0.505 0.000 1.119 4 I CB 2.015 39.876 38.000 -0.231 0.000 1.289 4 I HN 0.460 nan 8.210 nan 0.000 0.438 5 V N 2.600 122.172 119.914 -0.570 0.000 2.483 5 V HA 0.572 4.702 4.120 0.017 0.000 0.297 5 V C -0.767 175.193 176.094 -0.223 0.000 1.027 5 V CA -0.545 61.534 62.300 -0.368 0.000 0.855 5 V CB 1.494 33.195 31.823 -0.203 0.000 0.995 5 V HN 0.681 nan 8.190 nan 0.000 0.424 6 N N 2.816 121.425 118.700 -0.151 0.000 2.392 6 N HA 0.650 5.400 4.740 0.017 0.000 0.283 6 N C -0.635 174.850 175.510 -0.041 0.000 1.003 6 N CA -0.200 52.789 53.050 -0.102 0.000 0.892 6 N CB 2.298 40.735 38.487 -0.083 0.000 1.193 6 N HN 0.912 nan 8.380 nan 0.000 0.487 7 T N -0.028 114.508 114.554 -0.029 0.000 2.868 7 T HA 0.195 4.555 4.350 0.017 0.000 0.306 7 T C 0.197 174.890 174.700 -0.010 0.000 1.224 7 T CA -0.676 61.417 62.100 -0.012 0.000 1.012 7 T CB 0.823 69.684 68.868 -0.012 0.000 1.221 7 T HN 0.570 nan 8.240 nan 0.000 0.499 8 N N 1.509 120.205 118.700 -0.007 0.000 2.336 8 N HA 0.055 4.805 4.740 0.017 0.000 0.189 8 N C 0.836 176.338 175.510 -0.014 0.000 1.113 8 N CA 0.311 53.357 53.050 -0.006 0.000 0.858 8 N CB -0.709 37.779 38.487 0.001 0.000 0.970 8 N HN 0.517 nan 8.380 nan 0.000 0.471 9 V N -1.375 118.525 119.914 -0.023 0.000 2.811 9 V HA 0.397 4.527 4.120 0.017 0.000 0.302 9 V C -2.214 173.864 176.094 -0.026 0.000 1.063 9 V CA -1.830 60.451 62.300 -0.031 0.000 1.088 9 V CB 0.346 32.140 31.823 -0.049 0.000 0.982 9 V HN 0.007 nan 8.190 nan 0.000 0.485 10 P HA 0.161 nan 4.420 nan 0.000 0.272 10 P C 0.307 177.595 177.300 -0.020 0.000 1.230 10 P CA -0.311 62.778 63.100 -0.018 0.000 0.788 10 P CB 0.856 32.546 31.700 -0.016 0.000 0.949 11 R N 3.214 123.710 120.500 -0.008 0.000 2.103 11 R HA -0.187 4.164 4.340 0.017 0.000 0.242 11 R C 2.106 178.401 176.300 -0.008 0.000 1.142 11 R CA 2.426 58.526 56.100 -0.001 0.000 0.960 11 R CB -1.750 28.556 30.300 0.010 0.000 0.858 11 R HN 0.544 nan 8.270 nan 0.000 0.439 12 A N -0.751 122.062 122.820 -0.012 0.000 2.070 12 A HA -0.074 4.256 4.320 0.017 0.000 0.220 12 A C 2.087 179.652 177.584 -0.032 0.000 1.159 12 A CA 1.703 53.730 52.037 -0.015 0.000 0.656 12 A CB -0.485 18.508 19.000 -0.013 0.000 0.800 12 A HN 0.421 nan 8.150 nan 0.000 0.453 13 S N -0.744 114.928 115.700 -0.047 0.000 2.481 13 S HA 0.055 4.535 4.470 0.017 0.000 0.231 13 S C 0.577 175.102 174.600 -0.126 0.000 0.996 13 S CA 0.367 58.520 58.200 -0.078 0.000 0.942 13 S CB -0.162 62.989 63.200 -0.081 0.000 0.768 13 S HN 0.274 nan 8.310 nan 0.000 0.520 14 V N 5.142 124.993 119.914 -0.105 0.000 2.389 14 V HA 0.240 4.370 4.120 0.017 0.000 0.264 14 V C -1.892 174.164 176.094 -0.064 0.000 1.049 14 V CA -2.040 60.175 62.300 -0.142 0.000 0.932 14 V CB 0.339 32.143 31.823 -0.032 0.000 1.011 14 V HN 0.208 nan 8.190 nan 0.000 0.475 15 P HA 0.079 nan 4.420 nan 0.000 0.272 15 P C -0.390 176.964 177.300 0.090 0.000 1.223 15 P CA -0.323 62.781 63.100 0.005 0.000 0.784 15 P CB 0.863 32.561 31.700 -0.003 0.000 0.923 16 D N 0.888 121.331 120.400 0.071 0.000 2.417 16 D HA 0.147 4.797 4.640 0.017 0.000 0.250 16 D C 1.307 177.669 176.300 0.102 0.000 1.166 16 D CA 1.388 55.436 54.000 0.081 0.000 0.881 16 D CB 0.037 40.868 40.800 0.052 0.000 1.164 16 D HN 0.719 nan 8.370 nan 0.000 0.467 17 G N 3.793 112.661 108.800 0.114 0.000 2.176 17 G HA2 -0.342 3.628 3.960 0.017 0.000 0.232 17 G HA3 -0.342 3.628 3.960 0.017 0.000 0.232 17 G C 0.759 175.747 174.900 0.146 0.000 0.986 17 G CA 0.247 45.408 45.100 0.102 0.000 0.643 17 G HN 0.534 nan 8.290 nan 0.000 0.522 18 F N 1.230 121.201 119.950 0.035 0.000 2.171 18 F HA 0.150 4.688 4.527 0.017 0.000 0.300 18 F C 2.439 178.274 175.800 0.059 0.000 1.090 18 F CA 2.035 60.062 58.000 0.045 0.000 1.293 18 F CB -0.311 38.717 39.000 0.047 0.000 1.013 18 F HN 0.224 nan 8.300 nan 0.000 0.486 19 L N -1.098 120.116 121.223 -0.015 0.000 2.083 19 L HA -0.215 4.135 4.340 0.017 0.000 0.209 19 L C 2.725 179.540 176.870 -0.091 0.000 1.083 19 L CA 1.542 56.327 54.840 -0.091 0.000 0.752 19 L CB -0.947 41.123 42.059 0.019 0.000 0.899 19 L HN 0.178 nan 8.230 nan 0.000 0.433 20 S N -0.452 115.225 115.700 -0.038 0.000 2.383 20 S HA -0.231 4.249 4.470 0.017 0.000 0.227 20 S C 1.909 176.475 174.600 -0.057 0.000 1.026 20 S CA 1.511 59.693 58.200 -0.031 0.000 0.981 20 S CB -0.035 63.165 63.200 -0.001 0.000 0.818 20 S HN 0.451 nan 8.310 nan 0.000 0.472 21 E N 0.422 120.578 120.200 -0.073 0.000 2.051 21 E HA -0.111 4.249 4.350 0.017 0.000 0.192 21 E C 2.092 178.609 176.600 -0.140 0.000 0.991 21 E CA 1.217 57.572 56.400 -0.074 0.000 0.799 21 E CB -0.239 29.451 29.700 -0.016 0.000 0.748 21 E HN 0.525 nan 8.360 nan 0.000 0.449 22 L N 0.456 121.521 121.223 -0.264 0.000 2.012 22 L HA -0.213 4.137 4.340 0.017 0.000 0.210 22 L C 2.701 179.487 176.870 -0.140 0.000 1.073 22 L CA 1.769 56.462 54.840 -0.245 0.000 0.748 22 L CB -0.713 41.182 42.059 -0.273 0.000 0.891 22 L HN 0.254 nan 8.230 nan 0.000 0.431 23 T N -1.153 113.342 114.554 -0.097 0.000 2.684 23 T HA -0.219 4.141 4.350 0.017 0.000 0.267 23 T C 1.928 176.591 174.700 -0.062 0.000 1.036 23 T CA 1.216 63.281 62.100 -0.058 0.000 1.148 23 T CB -0.155 68.691 68.868 -0.037 0.000 0.863 23 T HN 0.301 nan 8.240 nan 0.000 0.436 24 Q N 0.686 120.451 119.800 -0.059 0.000 2.079 24 Q HA -0.032 4.318 4.340 0.017 0.000 0.200 24 Q C 2.610 178.580 176.000 -0.050 0.000 0.974 24 Q CA 1.097 56.872 55.803 -0.047 0.000 0.840 24 Q CB -0.353 28.364 28.738 -0.035 0.000 0.898 24 Q HN 0.540 nan 8.270 nan 0.000 0.430 25 Q N 0.408 120.170 119.800 -0.062 0.000 2.050 25 Q HA -0.045 4.305 4.340 0.017 0.000 0.202 25 Q C 2.369 178.326 176.000 -0.072 0.000 0.980 25 Q CA 0.870 56.638 55.803 -0.059 0.000 0.840 25 Q CB -0.283 28.413 28.738 -0.069 0.000 0.898 25 Q HN 0.382 nan 8.270 nan 0.000 0.424 26 L N 0.146 121.300 121.223 -0.115 0.000 2.083 26 L HA -0.163 4.187 4.340 0.017 0.000 0.209 26 L C 2.470 179.289 176.870 -0.084 0.000 1.083 26 L CA 0.935 55.690 54.840 -0.143 0.000 0.752 26 L CB -0.616 41.331 42.059 -0.186 0.000 0.899 26 L HN 0.132 nan 8.230 nan 0.000 0.433 27 A N -0.097 122.687 122.820 -0.060 0.000 1.865 27 A HA -0.302 4.028 4.320 0.017 0.000 0.217 27 A C 2.486 180.058 177.584 -0.020 0.000 1.191 27 A CA 2.398 54.412 52.037 -0.038 0.000 0.623 27 A CB -1.025 17.949 19.000 -0.043 0.000 0.826 27 A HN 0.431 nan 8.150 nan 0.000 0.444 28 Q N -0.956 118.832 119.800 -0.019 0.000 2.061 28 Q HA -0.022 4.328 4.340 0.017 0.000 0.204 28 Q C 2.492 178.504 176.000 0.021 0.000 0.984 28 Q CA 2.993 58.794 55.803 -0.004 0.000 0.846 28 Q CB -1.415 27.318 28.738 -0.008 0.000 0.902 28 Q HN 1.235 nan 8.270 nan 0.000 0.421 29 A N 0.866 123.708 122.820 0.036 0.000 1.898 29 A HA -0.091 4.239 4.320 0.017 0.000 0.216 29 A C 2.597 180.298 177.584 0.195 0.000 1.181 29 A CA 2.705 54.816 52.037 0.124 0.000 0.620 29 A CB -0.767 18.336 19.000 0.172 0.000 0.819 29 A HN 0.943 nan 8.150 nan 0.000 0.442 30 T N -4.866 109.750 114.554 0.103 0.000 3.067 30 T HA 0.378 4.738 4.350 0.017 0.000 0.257 30 T C 1.562 176.299 174.700 0.062 0.000 1.105 30 T CA 1.177 63.340 62.100 0.105 0.000 1.104 30 T CB 0.102 68.967 68.868 -0.004 0.000 0.925 30 T HN 1.716 nan 8.240 nan 0.000 0.498 31 G N 1.530 110.351 108.800 0.035 0.000 2.225 31 G HA2 -0.248 3.722 3.960 0.017 0.000 0.254 31 G HA3 -0.248 3.722 3.960 0.017 0.000 0.254 31 G C 0.072 174.980 174.900 0.013 0.000 0.988 31 G CA 0.216 45.328 45.100 0.019 0.000 0.625 31 G HN 0.680 nan 8.290 nan 0.000 0.527 32 K N 1.217 121.627 120.400 0.016 0.000 2.154 32 K HA 0.440 4.770 4.320 0.017 0.000 0.264 32 K C -2.462 174.144 176.600 0.010 0.000 1.008 32 K CA -1.770 54.541 56.287 0.040 0.000 0.937 32 K CB 0.744 33.279 32.500 0.058 0.000 1.002 32 K HN 0.021 nan 8.250 nan 0.000 0.469 33 P HA -0.004 nan 4.420 nan 0.000 0.266 33 P C -2.140 175.063 177.300 -0.161 0.000 1.195 33 P CA -0.951 62.051 63.100 -0.163 0.000 0.768 33 P CB 0.211 31.672 31.700 -0.397 0.000 0.838 34 P HA -0.174 nan 4.420 nan 0.000 0.218 34 P C 1.166 178.397 177.300 -0.116 0.000 1.148 34 P CA 1.416 64.459 63.100 -0.094 0.000 0.822 34 P CB -0.063 31.591 31.700 -0.076 0.000 0.784 35 Q N -2.110 117.558 119.800 -0.220 0.000 2.297 35 Q HA -0.155 4.195 4.340 0.017 0.000 0.208 35 Q C 1.094 176.994 176.000 -0.166 0.000 0.981 35 Q CA 1.322 56.988 55.803 -0.228 0.000 0.876 35 Q CB -0.855 27.683 28.738 -0.335 0.000 0.921 35 Q HN 0.429 nan 8.270 nan 0.000 0.446 36 Y N -0.887 119.361 120.300 -0.088 0.000 2.457 36 Y HA 0.167 4.727 4.550 0.016 0.000 0.263 36 Y C 0.197 176.037 175.900 -0.099 0.000 1.164 36 Y CA -0.896 57.118 58.100 -0.144 0.000 1.274 36 Y CB 0.509 38.838 38.460 -0.218 0.000 1.097 36 Y HN -0.019 nan 8.280 nan 0.000 0.523 37 I N 1.075 121.684 120.570 0.064 0.000 2.325 37 I HA 0.410 4.590 4.170 0.017 0.000 0.291 37 I C 0.381 176.530 176.117 0.053 0.000 1.019 37 I CA -1.006 60.321 61.300 0.044 0.000 1.302 37 I CB 0.359 38.365 38.000 0.011 0.000 1.401 37 I HN -0.048 nan 8.210 nan 0.000 0.485 38 A N 7.234 130.097 122.820 0.071 0.000 2.330 38 A HA 0.810 5.140 4.320 0.017 0.000 0.327 38 A C -0.388 177.256 177.584 0.101 0.000 1.155 38 A CA -0.497 51.586 52.037 0.076 0.000 0.803 38 A CB 1.569 20.615 19.000 0.078 0.000 1.208 38 A HN 0.596 nan 8.150 nan 0.000 0.477 39 V N 0.234 120.205 119.914 0.095 0.000 2.789 39 V HA 0.728 4.859 4.120 0.017 0.000 0.311 39 V C -0.643 175.536 176.094 0.142 0.000 1.073 39 V CA -0.528 61.848 62.300 0.126 0.000 0.921 39 V CB 1.479 33.363 31.823 0.101 0.000 1.009 39 V HN 1.065 nan 8.190 nan 0.000 0.426 40 H N 2.288 121.346 119.070 -0.019 0.000 2.840 40 H HA 0.786 5.354 4.556 0.019 0.000 0.340 40 H C -2.047 173.250 175.328 -0.052 0.000 1.004 40 H CA -0.676 55.354 56.048 -0.030 0.000 1.288 40 H CB 2.320 32.059 29.762 -0.038 0.000 1.607 40 H HN 0.704 nan 8.280 nan 0.000 0.522 41 V N 6.190 126.188 119.914 0.140 0.000 2.487 41 V HA 0.246 4.376 4.120 0.017 0.000 0.298 41 V C -0.422 175.679 176.094 0.012 0.000 1.028 41 V CA -0.756 61.561 62.300 0.029 0.000 0.860 41 V CB 1.594 33.518 31.823 0.168 0.000 0.991 41 V HN 0.533 nan 8.190 nan 0.000 0.427 42 V N 7.370 127.222 119.914 -0.103 0.000 2.305 42 V HA 0.405 4.535 4.120 0.017 0.000 0.275 42 V C -2.072 174.004 176.094 -0.029 0.000 1.020 42 V CA -1.316 60.946 62.300 -0.063 0.000 0.811 42 V CB 1.446 33.180 31.823 -0.148 0.000 1.031 42 V HN 0.709 nan 8.190 nan 0.000 0.439 43 P HA 0.330 nan 4.420 nan 0.000 0.297 43 P C -0.230 177.069 177.300 -0.001 0.000 1.307 43 P CA -0.129 62.970 63.100 -0.001 0.000 0.773 43 P CB 0.812 32.515 31.700 0.005 0.000 1.265 44 D N -2.220 118.178 120.400 -0.004 0.000 2.792 44 D HA -0.129 4.522 4.640 0.017 0.000 0.231 44 D C 0.059 176.359 176.300 0.000 0.000 1.160 44 D CA 1.088 55.087 54.000 -0.002 0.000 0.697 44 D CB -0.587 40.215 40.800 0.002 0.000 1.070 44 D HN 0.379 nan 8.370 nan 0.000 0.426 45 Q N -0.119 119.680 119.800 -0.002 0.000 2.368 45 Q HA 0.366 4.716 4.340 0.017 0.000 0.237 45 Q C 0.432 176.435 176.000 0.005 0.000 0.987 45 Q CA -0.562 55.242 55.803 0.000 0.000 0.896 45 Q CB 1.024 29.759 28.738 -0.004 0.000 1.241 45 Q HN 0.233 nan 8.270 nan 0.000 0.485 46 L N 3.741 124.969 121.223 0.007 0.000 2.288 46 L HA 0.341 4.691 4.340 0.017 0.000 0.283 46 L C -0.664 176.215 176.870 0.015 0.000 1.072 46 L CA 0.370 55.216 54.840 0.010 0.000 0.862 46 L CB -0.405 41.659 42.059 0.009 0.000 1.245 46 L HN 0.623 nan 8.230 nan 0.000 0.432 47 M N 3.320 122.932 119.600 0.020 0.000 2.683 47 M HA 1.001 5.491 4.480 0.017 0.000 0.274 47 M C -1.333 174.993 176.300 0.042 0.000 1.272 47 M CA -0.738 54.581 55.300 0.031 0.000 0.833 47 M CB 2.090 34.713 32.600 0.039 0.000 1.708 47 M HN 0.335 nan 8.290 nan 0.000 0.463 48 A N 0.992 123.846 122.820 0.056 0.000 2.572 48 A HA 0.899 5.229 4.320 0.017 0.000 0.295 48 A C -2.285 175.370 177.584 0.119 0.000 1.072 48 A CA -0.529 51.554 52.037 0.076 0.000 0.691 48 A CB 1.918 20.947 19.000 0.047 0.000 1.291 48 A HN 0.863 nan 8.150 nan 0.000 0.404 49 F N 1.132 121.063 119.950 -0.031 0.000 2.539 49 F HA 0.555 5.081 4.527 -0.001 0.000 0.328 49 F C 0.947 176.725 175.800 -0.036 0.000 1.148 49 F CA 0.293 58.261 58.000 -0.053 0.000 0.940 49 F CB 1.838 40.764 39.000 -0.124 0.000 1.194 49 F HN 1.613 nan 8.300 nan 0.000 0.438 50 G N 3.222 112.052 108.800 0.051 0.000 2.179 50 G HA2 0.040 4.010 3.960 0.017 0.000 0.257 50 G HA3 0.040 4.010 3.960 0.017 0.000 0.257 50 G C 1.176 176.118 174.900 0.071 0.000 1.010 50 G CA 0.815 45.971 45.100 0.093 0.000 0.736 50 G HN 2.240 nan 8.290 nan 0.000 0.513 51 G N -1.749 107.080 108.800 0.049 0.000 2.225 51 G HA2 -0.014 3.956 3.960 0.017 0.000 0.254 51 G HA3 -0.014 3.956 3.960 0.017 0.000 0.254 51 G C 0.669 175.598 174.900 0.048 0.000 0.988 51 G CA 1.368 46.491 45.100 0.038 0.000 0.625 51 G HN 2.217 nan 8.290 nan 0.000 0.527 52 S N 0.591 116.334 115.700 0.072 0.000 2.513 52 S HA 0.565 5.045 4.470 0.017 0.000 0.276 52 S C 1.404 176.036 174.600 0.054 0.000 1.254 52 S CA 0.759 58.993 58.200 0.057 0.000 1.053 52 S CB 1.115 64.347 63.200 0.054 0.000 0.958 52 S HN 1.312 nan 8.310 nan 0.000 0.491 53 S N 3.308 119.027 115.700 0.031 0.000 2.710 53 S HA 0.232 4.712 4.470 0.017 0.000 0.224 53 S C 0.277 174.883 174.600 0.010 0.000 0.948 53 S CA -0.513 57.701 58.200 0.023 0.000 0.949 53 S CB -0.183 63.026 63.200 0.016 0.000 0.778 53 S HN 0.699 nan 8.310 nan 0.000 0.498 54 E N 2.687 122.889 120.200 0.003 0.000 2.391 54 E HA 0.301 4.661 4.350 0.017 0.000 0.255 54 E C -2.609 173.974 176.600 -0.028 0.000 1.187 54 E CA -2.424 53.966 56.400 -0.016 0.000 0.941 54 E CB -0.284 29.400 29.700 -0.026 0.000 1.010 54 E HN 0.128 nan 8.360 nan 0.000 0.458 55 P HA -0.097 nan 4.420 nan 0.000 0.260 55 P C -0.545 176.708 177.300 -0.079 0.000 1.172 55 P CA 0.485 63.554 63.100 -0.052 0.000 0.760 55 P CB 0.188 31.853 31.700 -0.058 0.000 0.773 56 C N 1.636 120.901 119.300 -0.059 0.000 3.332 56 C HA 0.953 5.423 4.460 0.017 0.000 0.329 56 C C -1.185 173.789 174.990 -0.026 0.000 1.434 56 C CA -0.971 57.997 59.018 -0.083 0.000 1.314 56 C CB 1.228 28.946 27.740 -0.038 0.000 1.664 56 C HN 0.653 nan 8.230 nan 0.000 0.457 57 A N 0.632 123.447 122.820 -0.007 0.000 2.547 57 A HA 0.819 5.149 4.320 0.017 0.000 0.297 57 A C -1.657 175.978 177.584 0.086 0.000 1.056 57 A CA -0.463 51.593 52.037 0.032 0.000 0.688 57 A CB 1.013 20.031 19.000 0.029 0.000 1.282 57 A HN 1.131 nan 8.150 nan 0.000 0.400 58 L N 1.363 122.631 121.223 0.076 0.000 2.349 58 L HA 0.612 4.962 4.340 0.017 0.000 0.278 58 L C -0.732 176.154 176.870 0.026 0.000 0.996 58 L CA -0.520 54.386 54.840 0.110 0.000 0.825 58 L CB 1.532 43.656 42.059 0.108 0.000 1.243 58 L HN 0.809 nan 8.230 nan 0.000 0.412 59 C N 0.936 120.258 119.300 0.036 0.000 3.044 59 C HA 0.900 5.370 4.460 0.017 0.000 0.315 59 C C -0.013 174.958 174.990 -0.032 0.000 1.320 59 C CA -0.809 58.167 59.018 -0.070 0.000 1.582 59 C CB 2.065 29.787 27.740 -0.029 0.000 2.039 59 C HN 0.856 nan 8.230 nan 0.000 0.466 60 S N 0.341 116.003 115.700 -0.064 0.000 2.533 60 S HA 0.745 5.225 4.470 0.017 0.000 0.271 60 S C -1.598 173.093 174.600 0.151 0.000 1.143 60 S CA -0.526 57.703 58.200 0.049 0.000 0.891 60 S CB 1.427 64.742 63.200 0.191 0.000 1.105 60 S HN 0.883 nan 8.310 nan 0.000 0.468 61 L N 2.567 123.855 121.223 0.108 0.000 2.372 61 L HA 0.687 5.037 4.340 0.017 0.000 0.274 61 L C -1.595 175.371 176.870 0.159 0.000 0.988 61 L CA -0.104 54.876 54.840 0.233 0.000 0.833 61 L CB 1.126 43.297 42.059 0.186 0.000 1.236 61 L HN 0.961 nan 8.230 nan 0.000 0.410 62 H N 2.620 121.820 119.070 0.216 0.000 2.469 62 H HA 0.845 5.410 4.556 0.016 0.000 0.342 62 H C -0.705 174.692 175.328 0.115 0.000 1.115 62 H CA -0.331 55.830 56.048 0.188 0.000 1.204 62 H CB 1.902 31.709 29.762 0.074 0.000 1.492 62 H HN 0.603 nan 8.280 nan 0.000 0.499 63 S N 2.156 117.983 115.700 0.211 0.000 2.543 63 S HA 0.364 4.844 4.470 0.017 0.000 0.274 63 S C -1.227 173.417 174.600 0.073 0.000 1.149 63 S CA -0.785 57.474 58.200 0.098 0.000 0.866 63 S CB 0.721 63.956 63.200 0.059 0.000 1.111 63 S HN 0.559 nan 8.310 nan 0.000 0.457 64 I N 4.390 124.956 120.570 -0.007 0.000 2.294 64 I HA 0.481 4.661 4.170 0.017 0.000 0.295 64 I C 1.107 177.210 176.117 -0.023 0.000 1.098 64 I CA 0.630 61.916 61.300 -0.024 0.000 1.277 64 I CB -0.236 37.691 38.000 -0.121 0.000 1.434 64 I HN 1.034 nan 8.210 nan 0.000 0.498 65 G N 5.880 114.691 108.800 0.018 0.000 2.828 65 G HA2 -0.222 3.748 3.960 0.017 0.000 0.463 65 G HA3 -0.222 3.748 3.960 0.017 0.000 0.463 65 G C 0.198 175.124 174.900 0.044 0.000 1.394 65 G CA -0.731 44.381 45.100 0.020 0.000 0.862 65 G HN 0.624 nan 8.290 nan 0.000 0.540 66 K N -2.022 118.407 120.400 0.049 0.000 3.192 66 K HA -0.156 4.174 4.320 0.017 0.000 0.278 66 K C 0.178 176.883 176.600 0.175 0.000 1.164 66 K CA 1.573 57.918 56.287 0.097 0.000 0.816 66 K CB -1.571 31.000 32.500 0.119 0.000 1.256 66 K HN 0.976 nan 8.250 nan 0.000 0.497 67 I N 0.275 120.906 120.570 0.100 0.000 2.478 67 I HA 0.617 4.797 4.170 0.017 0.000 0.287 67 I C 0.783 176.894 176.117 -0.011 0.000 1.042 67 I CA -0.236 61.120 61.300 0.094 0.000 1.067 67 I CB 1.861 39.928 38.000 0.112 0.000 1.233 67 I HN 0.249 nan 8.210 nan 0.000 0.431 68 G N 2.944 111.686 108.800 -0.096 0.000 2.559 68 G HA2 0.470 4.440 3.960 0.017 0.000 0.291 68 G HA3 0.470 4.440 3.960 0.017 0.000 0.291 68 G C 0.442 175.244 174.900 -0.164 0.000 1.424 68 G CA -0.034 45.001 45.100 -0.109 0.000 0.786 68 G HN 0.671 nan 8.290 nan 0.000 0.485 69 G N 0.396 109.122 108.800 -0.122 0.000 2.628 69 G HA2 0.060 4.030 3.960 0.017 0.000 0.217 69 G HA3 0.060 4.030 3.960 0.017 0.000 0.217 69 G C 2.103 176.907 174.900 -0.160 0.000 1.240 69 G CA 2.694 47.720 45.100 -0.123 0.000 0.792 69 G HN 1.629 nan 8.290 nan 0.000 0.593 70 A N 0.031 122.762 122.820 -0.149 0.000 1.908 70 A HA -0.115 4.215 4.320 0.017 0.000 0.218 70 A C 2.392 179.818 177.584 -0.264 0.000 1.181 70 A CA 2.137 54.075 52.037 -0.166 0.000 0.627 70 A CB -0.514 18.409 19.000 -0.127 0.000 0.818 70 A HN 0.545 nan 8.150 nan 0.000 0.445 71 Q N -0.393 119.204 119.800 -0.339 0.000 2.084 71 Q HA -0.184 4.166 4.340 0.017 0.000 0.202 71 Q C 1.773 177.264 176.000 -0.849 0.000 0.978 71 Q CA 1.452 56.888 55.803 -0.612 0.000 0.844 71 Q CB -0.281 28.125 28.738 -0.553 0.000 0.898 71 Q HN 0.644 nan 8.270 nan 0.000 0.426 72 N N 0.615 118.955 118.700 -0.600 0.000 2.166 72 N HA -0.110 4.641 4.740 0.017 0.000 0.186 72 N C 1.557 176.829 175.510 -0.396 0.000 1.019 72 N CA 1.012 53.630 53.050 -0.721 0.000 0.856 72 N CB -0.177 37.844 38.487 -0.778 0.000 0.993 72 N HN 0.223 nan 8.380 nan 0.000 0.426 73 R N 0.126 120.472 120.500 -0.258 0.000 2.092 73 R HA 0.004 4.354 4.340 0.017 0.000 0.231 73 R C 2.231 178.471 176.300 -0.099 0.000 1.119 73 R CA 1.037 57.068 56.100 -0.115 0.000 0.970 73 R CB -0.402 29.842 30.300 -0.094 0.000 0.864 73 R HN 0.165 nan 8.270 nan 0.000 0.440 74 S N 0.003 115.583 115.700 -0.200 0.000 2.368 74 S HA -0.139 4.342 4.470 0.017 0.000 0.224 74 S C 1.767 176.344 174.600 -0.038 0.000 1.029 74 S CA 1.003 59.108 58.200 -0.158 0.000 0.988 74 S CB -0.165 62.878 63.200 -0.263 0.000 0.838 74 S HN 0.272 nan 8.310 nan 0.000 0.462 75 Y N 2.076 122.336 120.300 -0.067 0.000 2.181 75 Y HA 0.001 4.561 4.550 0.016 0.000 0.288 75 Y C 3.065 179.011 175.900 0.077 0.000 1.146 75 Y CA 0.829 58.924 58.100 -0.009 0.000 1.164 75 Y CB -1.246 37.219 38.460 0.009 0.000 0.982 75 Y HN 0.236 nan 8.280 nan 0.000 0.515 76 S N -0.185 115.689 115.700 0.291 0.000 2.368 76 S HA -0.225 4.255 4.470 0.017 0.000 0.225 76 S C 2.088 176.777 174.600 0.148 0.000 1.030 76 S CA 1.559 59.917 58.200 0.263 0.000 0.999 76 S CB -0.260 63.088 63.200 0.246 0.000 0.844 76 S HN 0.426 nan 8.310 nan 0.000 0.459 77 K N 0.713 121.171 120.400 0.095 0.000 2.026 77 K HA -0.120 4.210 4.320 0.017 0.000 0.208 77 K C 2.178 178.815 176.600 0.062 0.000 1.048 77 K CA 1.223 57.547 56.287 0.061 0.000 0.929 77 K CB -0.294 32.224 32.500 0.030 0.000 0.713 77 K HN 0.238 nan 8.250 nan 0.000 0.439 78 L N 1.549 122.812 121.223 0.068 0.000 1.976 78 L HA -0.156 4.194 4.340 0.017 0.000 0.209 78 L C 1.991 178.886 176.870 0.041 0.000 1.071 78 L CA 1.653 56.523 54.840 0.050 0.000 0.746 78 L CB -0.546 41.546 42.059 0.055 0.000 0.890 78 L HN 0.229 nan 8.230 nan 0.000 0.432 79 L N -1.315 119.928 121.223 0.034 0.000 2.046 79 L HA -0.264 4.086 4.340 0.017 0.000 0.208 79 L C 2.651 179.584 176.870 0.106 0.000 1.077 79 L CA 1.414 56.265 54.840 0.019 0.000 0.747 79 L CB -0.958 41.075 42.059 -0.042 0.000 0.896 79 L HN 0.401 nan 8.230 nan 0.000 0.432 80 C N 0.209 119.573 119.300 0.107 0.000 2.425 80 C HA -0.082 4.389 4.460 0.017 0.000 0.277 80 C C 2.933 177.968 174.990 0.076 0.000 1.280 80 C CA 0.801 59.876 59.018 0.096 0.000 1.744 80 C CB -1.497 26.291 27.740 0.080 0.000 1.989 80 C HN 0.711 nan 8.230 nan 0.000 0.491 81 G N 0.430 109.271 108.800 0.068 0.000 2.446 81 G HA2 -0.183 3.787 3.960 0.017 0.000 0.217 81 G HA3 -0.183 3.787 3.960 0.017 0.000 0.217 81 G C 1.551 176.498 174.900 0.078 0.000 1.168 81 G CA 0.700 45.834 45.100 0.057 0.000 0.771 81 G HN 0.518 nan 8.290 nan 0.000 0.551 82 L N -0.131 121.159 121.223 0.112 0.000 2.017 82 L HA -0.006 4.344 4.340 0.017 0.000 0.208 82 L C 2.929 179.927 176.870 0.213 0.000 1.073 82 L CA 0.618 55.570 54.840 0.187 0.000 0.745 82 L CB -0.406 41.789 42.059 0.226 0.000 0.894 82 L HN 0.177 nan 8.230 nan 0.000 0.432 83 L N -0.589 120.754 121.223 0.201 0.000 2.083 83 L HA -0.198 4.152 4.340 0.017 0.000 0.209 83 L C 2.862 179.749 176.870 0.029 0.000 1.083 83 L CA 1.095 56.016 54.840 0.135 0.000 0.752 83 L CB -0.750 41.398 42.059 0.148 0.000 0.899 83 L HN 0.253 nan 8.230 nan 0.000 0.433 84 A N -0.221 122.618 122.820 0.032 0.000 1.858 84 A HA -0.253 4.077 4.320 0.017 0.000 0.216 84 A C 2.284 179.862 177.584 -0.010 0.000 1.190 84 A CA 1.849 53.885 52.037 -0.001 0.000 0.617 84 A CB -0.535 18.468 19.000 0.004 0.000 0.827 84 A HN 0.425 nan 8.150 nan 0.000 0.443 85 E N -1.030 119.176 120.200 0.011 0.000 2.072 85 E HA -0.185 4.175 4.350 0.017 0.000 0.191 85 E C 2.254 178.840 176.600 -0.022 0.000 0.985 85 E CA 0.898 57.301 56.400 0.005 0.000 0.801 85 E CB 0.034 29.753 29.700 0.031 0.000 0.750 85 E HN 0.332 nan 8.360 nan 0.000 0.452 86 R N -0.231 120.244 120.500 -0.042 0.000 2.090 86 R HA 0.092 4.442 4.340 0.017 0.000 0.219 86 R C 2.145 178.288 176.300 -0.261 0.000 1.100 86 R CA 0.622 56.627 56.100 -0.159 0.000 0.991 86 R CB -0.192 29.955 30.300 -0.255 0.000 0.893 86 R HN 0.273 nan 8.270 nan 0.000 0.443 87 L N 0.708 121.785 121.223 -0.243 0.000 2.693 87 L HA 0.251 4.601 4.340 0.017 0.000 0.235 87 L C -0.163 176.637 176.870 -0.117 0.000 1.127 87 L CA -0.252 54.459 54.840 -0.214 0.000 0.914 87 L CB 0.216 42.141 42.059 -0.225 0.000 1.193 87 L HN -0.021 nan 8.230 nan 0.000 0.502 88 R N 0.408 120.857 120.500 -0.086 0.000 3.531 88 R HA -0.120 4.230 4.340 0.017 0.000 0.280 88 R C -0.481 175.783 176.300 -0.060 0.000 1.130 88 R CA 0.662 56.725 56.100 -0.062 0.000 0.757 88 R CB -3.051 27.214 30.300 -0.059 0.000 1.218 88 R HN 0.338 nan 8.270 nan 0.000 0.454 89 I N 0.765 121.300 120.570 -0.057 0.000 2.336 89 I HA 0.153 4.333 4.170 0.017 0.000 0.292 89 I C 0.712 176.787 176.117 -0.069 0.000 0.991 89 I CA -0.520 60.740 61.300 -0.066 0.000 1.227 89 I CB 1.669 39.635 38.000 -0.056 0.000 1.366 89 I HN -0.045 nan 8.210 nan 0.000 0.466 90 S N 7.629 123.271 115.700 -0.097 0.000 2.549 90 S HA 0.078 4.558 4.470 0.017 0.000 0.283 90 S C -1.585 172.943 174.600 -0.120 0.000 1.320 90 S CA -0.818 57.321 58.200 -0.101 0.000 1.058 90 S CB 0.808 63.935 63.200 -0.122 0.000 0.882 90 S HN 0.475 nan 8.310 nan 0.000 0.498 91 P HA -0.144 nan 4.420 nan 0.000 0.219 91 P C 0.877 178.111 177.300 -0.110 0.000 1.146 91 P CA 0.988 64.053 63.100 -0.058 0.000 0.808 91 P CB -0.015 31.675 31.700 -0.016 0.000 0.779 92 D N -1.488 118.819 120.400 -0.156 0.000 2.363 92 D HA -0.095 4.555 4.640 0.017 0.000 0.226 92 D C 0.994 176.971 176.300 -0.538 0.000 1.020 92 D CA 0.522 54.396 54.000 -0.210 0.000 0.892 92 D CB -0.536 40.182 40.800 -0.137 0.000 0.900 92 D HN 0.169 nan 8.370 nan 0.000 0.531 93 R N -0.070 120.051 120.500 -0.632 0.000 2.700 93 R HA 0.335 4.685 4.340 0.017 0.000 0.399 93 R C -0.981 174.882 176.300 -0.728 0.000 1.115 93 R CA -0.237 55.161 56.100 -1.171 0.000 1.058 93 R CB 1.519 31.371 30.300 -0.747 0.000 1.389 93 R HN -0.018 nan 8.270 nan 0.000 0.582 94 V N 1.467 121.131 119.914 -0.417 0.000 2.483 94 V HA 0.378 4.508 4.120 0.017 0.000 0.297 94 V C -1.118 175.033 176.094 0.095 0.000 1.027 94 V CA -0.864 61.379 62.300 -0.094 0.000 0.855 94 V CB 1.765 33.588 31.823 -0.000 0.000 0.995 94 V HN 0.092 nan 8.190 nan 0.000 0.424 95 Y N 4.625 125.043 120.300 0.196 0.000 2.377 95 Y HA 0.713 5.273 4.550 0.018 0.000 0.339 95 Y C 0.026 175.967 175.900 0.067 0.000 1.011 95 Y CA -1.742 56.452 58.100 0.156 0.000 1.093 95 Y CB 1.963 40.517 38.460 0.157 0.000 1.201 95 Y HN 0.443 nan 8.280 nan 0.000 0.455 96 I N 3.392 124.063 120.570 0.169 0.000 2.468 96 I HA 0.294 4.474 4.170 0.017 0.000 0.285 96 I C -0.882 175.061 176.117 -0.290 0.000 1.039 96 I CA -0.515 60.746 61.300 -0.065 0.000 1.074 96 I CB 1.483 39.394 38.000 -0.149 0.000 1.228 96 I HN 0.551 nan 8.210 nan 0.000 0.436 97 N N 5.357 123.904 118.700 -0.255 0.000 2.455 97 N HA 0.418 5.168 4.740 0.017 0.000 0.280 97 N C -1.407 173.771 175.510 -0.553 0.000 1.055 97 N CA -0.488 52.353 53.050 -0.348 0.000 0.961 97 N CB 1.018 39.367 38.487 -0.230 0.000 1.121 97 N HN 0.376 nan 8.380 nan 0.000 0.476 98 Y N 1.742 121.841 120.300 -0.336 0.000 2.323 98 Y HA 0.341 4.902 4.550 0.018 0.000 0.331 98 Y C -0.689 174.888 175.900 -0.540 0.000 1.092 98 Y CA -0.478 57.467 58.100 -0.258 0.000 1.150 98 Y CB 0.831 39.247 38.460 -0.073 0.000 1.200 98 Y HN 0.428 nan 8.280 nan 0.000 0.472 99 Y N 1.173 121.466 120.300 -0.013 0.000 2.329 99 Y HA 0.219 4.778 4.550 0.015 0.000 0.328 99 Y C -0.713 175.220 175.900 0.055 0.000 0.992 99 Y CA -1.527 56.550 58.100 -0.038 0.000 1.151 99 Y CB 1.424 39.758 38.460 -0.210 0.000 1.150 99 Y HN 0.495 nan 8.280 nan 0.000 0.450 100 D N 4.410 124.921 120.400 0.186 0.000 2.428 100 D HA 0.230 4.880 4.640 0.017 0.000 0.221 100 D C -0.578 175.814 176.300 0.153 0.000 1.123 100 D CA -0.240 53.845 54.000 0.143 0.000 0.869 100 D CB 0.550 41.404 40.800 0.089 0.000 1.032 100 D HN 0.303 nan 8.370 nan 0.000 0.506 101 M N 2.473 122.170 119.600 0.161 0.000 2.216 101 M HA 0.249 4.739 4.480 0.017 0.000 0.356 101 M C 0.203 176.564 176.300 0.102 0.000 1.205 101 M CA -0.634 54.755 55.300 0.148 0.000 1.122 101 M CB 0.541 33.238 32.600 0.162 0.000 1.571 101 M HN 0.160 nan 8.290 nan 0.000 0.464 102 N N 1.479 120.236 118.700 0.095 0.000 2.518 102 N HA 0.238 4.988 4.740 0.017 0.000 0.266 102 N C 0.952 176.518 175.510 0.094 0.000 1.196 102 N CA 0.010 53.106 53.050 0.077 0.000 0.947 102 N CB 0.974 39.502 38.487 0.069 0.000 1.098 102 N HN 0.760 nan 8.380 nan 0.000 0.450 103 A N 2.128 125.003 122.820 0.091 0.000 1.986 103 A HA -0.172 4.158 4.320 0.017 0.000 0.220 103 A C 1.911 179.593 177.584 0.164 0.000 1.171 103 A CA 2.019 54.144 52.037 0.147 0.000 0.640 103 A CB -0.670 18.407 19.000 0.128 0.000 0.811 103 A HN 0.717 nan 8.150 nan 0.000 0.451 104 A N -0.488 122.394 122.820 0.104 0.000 2.119 104 A HA -0.055 4.275 4.320 0.017 0.000 0.217 104 A C 1.444 179.069 177.584 0.068 0.000 1.153 104 A CA 1.256 53.338 52.037 0.076 0.000 0.692 104 A CB -0.292 18.741 19.000 0.054 0.000 0.799 104 A HN 0.496 nan 8.150 nan 0.000 0.458 105 N N -0.391 118.358 118.700 0.083 0.000 2.235 105 N HA 0.181 4.932 4.740 0.017 0.000 0.209 105 N C -0.790 174.769 175.510 0.082 0.000 1.122 105 N CA 0.300 53.393 53.050 0.070 0.000 0.845 105 N CB 1.048 39.576 38.487 0.069 0.000 1.004 105 N HN 0.148 nan 8.380 nan 0.000 0.499 106 V N 0.377 120.366 119.914 0.126 0.000 2.376 106 V HA 0.573 4.703 4.120 0.017 0.000 0.287 106 V C 0.578 176.739 176.094 0.113 0.000 1.015 106 V CA -1.111 61.287 62.300 0.163 0.000 0.834 106 V CB 1.382 33.379 31.823 0.290 0.000 1.001 106 V HN 0.101 nan 8.190 nan 0.000 0.428 107 G N 3.251 112.083 108.800 0.054 0.000 2.395 107 G HA2 0.542 4.512 3.960 0.017 0.000 0.283 107 G HA3 0.542 4.512 3.960 0.017 0.000 0.283 107 G C -1.492 173.439 174.900 0.051 0.000 1.178 107 G CA -0.367 44.725 45.100 -0.013 0.000 0.837 107 G HN 0.843 nan 8.290 nan 0.000 0.518 108 W N 2.686 123.803 121.300 -0.304 0.000 3.953 108 W HA 0.409 5.079 4.660 0.016 0.000 0.286 108 W C -0.375 175.999 176.519 -0.242 0.000 1.256 108 W CA -0.884 56.308 57.345 -0.254 0.000 1.244 108 W CB 0.863 30.130 29.460 -0.322 0.000 1.262 108 W HN 0.691 nan 8.180 nan 0.000 0.522 109 N N 5.164 123.280 118.700 -0.975 0.000 2.696 109 N HA -0.274 4.476 4.740 0.017 0.000 0.256 109 N C 0.351 175.537 175.510 -0.540 0.000 1.031 109 N CA 1.918 54.363 53.050 -1.008 0.000 0.730 109 N CB -1.008 36.342 38.487 -1.896 0.000 0.894 109 N HN 0.725 nan 8.380 nan 0.000 0.544 110 N N -2.620 115.877 118.700 -0.337 0.000 2.900 110 N HA -0.216 4.534 4.740 0.017 0.000 0.240 110 N C -0.125 175.277 175.510 -0.180 0.000 0.953 110 N CA 1.547 54.467 53.050 -0.216 0.000 0.950 110 N CB -1.215 37.157 38.487 -0.192 0.000 1.102 110 N HN 0.683 nan 8.380 nan 0.000 0.593 111 S N -1.821 113.754 115.700 -0.210 0.000 2.973 111 S HA 0.717 5.197 4.470 0.017 0.000 0.317 111 S C -0.272 174.217 174.600 -0.185 0.000 1.196 111 S CA 0.325 58.429 58.200 -0.159 0.000 0.894 111 S CB 1.496 64.615 63.200 -0.135 0.000 1.292 111 S HN 0.342 nan 8.310 nan 0.000 0.614 112 T N -1.066 113.389 114.554 -0.165 0.000 2.804 112 T HA 0.658 5.018 4.350 0.017 0.000 0.272 112 T C -0.185 174.363 174.700 -0.252 0.000 0.986 112 T CA -0.359 61.624 62.100 -0.196 0.000 0.999 112 T CB 0.427 69.267 68.868 -0.047 0.000 1.307 112 T HN 0.362 nan 8.240 nan 0.000 0.586 113 F N 0.588 120.579 119.950 0.069 0.000 2.695 113 F HA 0.617 5.154 4.527 0.016 0.000 0.303 113 F C 1.536 177.348 175.800 0.021 0.000 1.091 113 F CA -0.618 57.404 58.000 0.037 0.000 1.300 113 F CB -0.484 38.506 39.000 -0.016 0.000 1.071 113 F HN 0.794 nan 8.300 nan 0.000 0.578 114 A N 0.000 122.909 122.820 0.148 0.000 2.254 114 A HA 0.000 4.330 4.320 0.017 0.000 0.244 114 A CA 0.000 52.096 52.037 0.098 0.000 0.836 114 A CB 0.000 19.041 19.000 0.069 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486