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 3fnj_1_D DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXQNATG KYVVLDVRNA PAQVKKDQIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDWTG GTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELAGALEGWK GXQLPVETLA DL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.008 0.000 1.280 2 N CA 0.000 53.053 53.050 0.006 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 D N 1.567 121.973 120.400 0.010 0.000 2.087 3 D HA -0.132 4.510 4.640 0.004 0.000 0.192 3 D C 1.771 178.080 176.300 0.015 0.000 0.993 3 D CA 1.442 55.450 54.000 0.013 0.000 0.828 3 D CB 0.373 41.181 40.800 0.013 0.000 0.968 3 D HN 0.369 nan 8.370 nan 0.000 0.448 4 K N 0.584 120.992 120.400 0.014 0.000 2.074 4 K HA -0.168 4.154 4.320 0.004 0.000 0.209 4 K C 2.096 178.706 176.600 0.015 0.000 1.048 4 K CA 1.062 57.358 56.287 0.015 0.000 0.926 4 K CB -0.117 32.389 32.500 0.012 0.000 0.713 4 K HN 0.160 nan 8.250 nan 0.000 0.444 5 K N 0.637 121.042 120.400 0.010 0.000 2.057 5 K HA -0.067 4.255 4.320 0.004 0.000 0.207 5 K C 2.127 178.736 176.600 0.015 0.000 1.049 5 K CA 1.159 57.450 56.287 0.006 0.000 0.931 5 K CB -0.104 32.396 32.500 -0.000 0.000 0.714 5 K HN 0.116 nan 8.250 nan 0.000 0.440 6 I N 0.727 121.308 120.570 0.018 0.000 2.546 6 I HA -0.194 3.979 4.170 0.004 0.000 0.255 6 I C 2.371 178.510 176.117 0.037 0.000 1.163 6 I CA 0.821 62.136 61.300 0.026 0.000 1.457 6 I CB -0.062 37.951 38.000 0.021 0.000 1.092 6 I HN 0.176 nan 8.210 nan 0.000 0.434 7 E N 1.546 121.767 120.200 0.035 0.000 2.028 7 E HA -0.221 4.131 4.350 0.004 0.000 0.190 7 E C 2.016 178.653 176.600 0.061 0.000 0.984 7 E CA 1.291 57.717 56.400 0.044 0.000 0.800 7 E CB -0.305 29.417 29.700 0.036 0.000 0.758 7 E HN 0.263 nan 8.360 nan 0.000 0.448 8 L N 0.295 121.552 121.223 0.055 0.000 2.017 8 L HA -0.079 4.264 4.340 0.004 0.000 0.208 8 L C 2.213 179.149 176.870 0.111 0.000 1.073 8 L CA 1.664 56.548 54.840 0.074 0.000 0.745 8 L CB -0.603 41.476 42.059 0.033 0.000 0.894 8 L HN 0.278 nan 8.230 nan 0.000 0.432 9 L N -1.259 120.011 121.223 0.078 0.000 2.046 9 L HA -0.215 4.127 4.340 0.004 0.000 0.208 9 L C 2.336 179.293 176.870 0.144 0.000 1.077 9 L CA 1.763 56.665 54.840 0.102 0.000 0.747 9 L CB -0.944 41.146 42.059 0.052 0.000 0.896 9 L HN 0.295 nan 8.230 nan 0.000 0.432 10 T N -1.409 113.210 114.554 0.107 0.000 2.777 10 T HA -0.156 4.196 4.350 0.004 0.000 0.266 10 T C 1.890 176.663 174.700 0.122 0.000 1.040 10 T CA 1.868 64.028 62.100 0.099 0.000 1.141 10 T CB -0.169 68.742 68.868 0.071 0.000 0.868 10 T HN 0.333 nan 8.240 nan 0.000 0.444 11 T N 0.740 115.373 114.554 0.132 0.000 2.812 11 T HA -0.031 4.321 4.350 0.004 0.000 0.264 11 T C 1.612 176.417 174.700 0.175 0.000 1.042 11 T CA 0.871 63.051 62.100 0.132 0.000 1.140 11 T CB -0.453 68.485 68.868 0.116 0.000 0.870 11 T HN 0.417 nan 8.240 nan 0.000 0.445 12 Y N 1.869 122.232 120.300 0.105 0.000 2.128 12 Y HA -0.097 4.455 4.550 0.003 0.000 0.284 12 Y C 2.001 178.044 175.900 0.240 0.000 1.154 12 Y CA 1.261 59.455 58.100 0.156 0.000 1.149 12 Y CB -0.495 38.044 38.460 0.131 0.000 0.976 12 Y HN 0.104 nan 8.280 nan 0.000 0.505 13 L N -0.157 121.240 121.223 0.290 0.000 2.191 13 L HA -0.194 4.148 4.340 0.004 0.000 0.212 13 L C 2.546 179.524 176.870 0.179 0.000 1.103 13 L CA 1.437 56.405 54.840 0.213 0.000 0.769 13 L CB -0.792 41.359 42.059 0.155 0.000 0.908 13 L HN 0.374 nan 8.230 nan 0.000 0.438 14 S N -0.410 115.373 115.700 0.138 0.000 2.507 14 S HA -0.072 4.400 4.470 0.004 0.000 0.235 14 S C 1.808 176.499 174.600 0.150 0.000 0.988 14 S CA 0.504 58.780 58.200 0.127 0.000 0.944 14 S CB -0.392 62.880 63.200 0.121 0.000 0.762 14 S HN 0.401 nan 8.310 nan 0.000 0.526 15 L N -0.688 120.579 121.223 0.073 0.000 2.109 15 L HA 0.096 4.438 4.340 0.004 0.000 0.207 15 L C 0.795 177.598 176.870 -0.112 0.000 1.086 15 L CA 0.714 55.502 54.840 -0.087 0.000 0.760 15 L CB -0.416 41.425 42.059 -0.363 0.000 0.910 15 L HN 0.325 nan 8.230 nan 0.000 0.437 16 Y N -0.744 119.539 120.300 -0.027 0.000 2.340 16 Y HA 0.451 5.003 4.550 0.003 0.000 0.327 16 Y C 0.150 176.019 175.900 -0.052 0.000 1.321 16 Y CA -0.673 57.420 58.100 -0.012 0.000 1.433 16 Y CB 0.997 39.435 38.460 -0.037 0.000 1.373 16 Y HN -0.207 nan 8.280 nan 0.000 0.538 17 I N 0.753 121.386 120.570 0.104 0.000 2.569 17 I HA 0.196 4.368 4.170 0.004 0.000 0.290 17 I C -0.962 175.148 176.117 -0.012 0.000 1.088 17 I CA -0.868 60.373 61.300 -0.099 0.000 1.047 17 I CB 1.358 39.216 38.000 -0.237 0.000 1.237 17 I HN 0.589 nan 8.210 nan 0.000 0.421 18 D N 5.812 126.177 120.400 -0.059 0.000 2.533 18 D HA -0.122 4.520 4.640 0.004 0.000 0.236 18 D C 0.972 177.272 176.300 -0.001 0.000 1.137 18 D CA 0.563 54.535 54.000 -0.047 0.000 0.867 18 D CB 0.828 41.580 40.800 -0.079 0.000 1.170 18 D HN 0.720 nan 8.370 nan 0.000 0.474 19 H N 2.362 121.513 119.070 0.135 0.000 2.491 19 H HA -0.119 4.440 4.556 0.004 0.000 0.290 19 H C 1.657 177.120 175.328 0.225 0.000 1.050 19 H CA 1.956 58.146 56.048 0.236 0.000 1.309 19 H CB -0.347 29.579 29.762 0.275 0.000 1.392 19 H HN 0.582 nan 8.280 nan 0.000 0.554 20 H N 0.696 119.570 119.070 -0.327 0.000 2.389 20 H HA -0.037 4.521 4.556 0.002 0.000 0.299 20 H C 1.653 176.987 175.328 0.011 0.000 1.081 20 H CA 2.143 58.111 56.048 -0.134 0.000 1.345 20 H CB -0.265 29.345 29.762 -0.254 0.000 1.393 20 H HN 0.424 nan 8.280 nan 0.000 0.520 21 T N -0.416 114.104 114.554 -0.057 0.000 2.867 21 T HA -0.096 4.256 4.350 0.004 0.000 0.268 21 T C 2.183 176.910 174.700 0.045 0.000 1.057 21 T CA 1.207 63.284 62.100 -0.039 0.000 1.136 21 T CB -0.343 68.511 68.868 -0.024 0.000 0.874 21 T HN 0.141 nan 8.240 nan 0.000 0.466 22 V N 1.175 121.131 119.914 0.070 0.000 2.379 22 V HA -0.005 4.117 4.120 0.004 0.000 0.245 22 V C 2.333 178.583 176.094 0.259 0.000 1.044 22 V CA 1.105 63.498 62.300 0.156 0.000 1.036 22 V CB -0.510 31.400 31.823 0.146 0.000 0.664 22 V HN 0.405 nan 8.190 nan 0.000 0.453 23 L N 0.324 121.712 121.223 0.275 0.000 2.056 23 L HA -0.045 4.298 4.340 0.004 0.000 0.207 23 L C 2.271 179.165 176.870 0.040 0.000 1.078 23 L CA 1.584 56.541 54.840 0.193 0.000 0.749 23 L CB -0.378 41.704 42.059 0.038 0.000 0.901 23 L HN 0.351 nan 8.230 nan 0.000 0.433 24 A N -1.035 121.726 122.820 -0.098 0.000 2.258 24 A HA -0.070 4.252 4.320 0.004 0.000 0.206 24 A C 0.344 177.922 177.584 -0.012 0.000 1.222 24 A CA 0.433 52.399 52.037 -0.119 0.000 0.822 24 A CB -0.630 18.195 19.000 -0.292 0.000 0.804 24 A HN 0.537 nan 8.150 nan 0.000 0.483 28 N N 1.079 119.789 118.700 0.016 0.000 2.204 28 N HA 0.310 5.053 4.740 0.004 0.000 0.219 28 N C 0.164 175.675 175.510 0.000 0.000 1.151 28 N CA 0.818 53.871 53.050 0.005 0.000 0.867 28 N CB 1.407 39.892 38.487 -0.002 0.000 1.043 28 N HN 0.451 nan 8.380 nan 0.000 0.516 29 A N 0.219 123.043 122.820 0.006 0.000 2.681 29 A HA -0.240 4.082 4.320 0.004 0.000 0.304 29 A C 1.528 179.103 177.584 -0.016 0.000 1.516 29 A CA 1.477 53.513 52.037 -0.000 0.000 0.837 29 A CB -2.260 16.740 19.000 -0.000 0.000 0.998 29 A HN 0.285 nan 8.150 nan 0.000 0.466 30 T N -0.620 113.919 114.554 -0.024 0.000 2.995 30 T HA 0.286 4.638 4.350 0.004 0.000 0.269 30 T C 1.833 176.487 174.700 -0.076 0.000 1.091 30 T CA 1.314 63.383 62.100 -0.051 0.000 1.128 30 T CB -0.247 68.582 68.868 -0.064 0.000 0.891 30 T HN 2.299 nan 8.240 nan 0.000 0.492 31 G N 2.174 110.935 108.800 -0.065 0.000 2.366 31 G HA2 -0.312 3.651 3.960 0.004 0.000 0.299 31 G HA3 -0.312 3.651 3.960 0.004 0.000 0.299 31 G C 0.797 175.609 174.900 -0.147 0.000 1.020 31 G CA 0.935 45.989 45.100 -0.077 0.000 1.026 31 G HN 0.479 nan 8.290 nan 0.000 0.512 32 K N -0.986 119.263 120.400 -0.252 0.000 2.334 32 K HA 0.282 4.604 4.320 0.004 0.000 0.195 32 K C 0.113 176.348 176.600 -0.609 0.000 1.045 32 K CA 0.433 56.429 56.287 -0.485 0.000 1.004 32 K CB 0.247 32.324 32.500 -0.704 0.000 0.837 32 K HN 0.408 nan 8.250 nan 0.000 0.510 33 Y N -0.372 119.911 120.300 -0.029 0.000 2.391 33 Y HA 0.442 4.993 4.550 0.002 0.000 0.341 33 Y C -0.788 175.084 175.900 -0.047 0.000 0.965 33 Y CA -1.615 56.466 58.100 -0.031 0.000 1.067 33 Y CB 2.155 40.623 38.460 0.013 0.000 1.199 33 Y HN -0.404 nan 8.280 nan 0.000 0.450 34 V N 4.802 124.760 119.914 0.074 0.000 2.294 34 V HA 0.270 4.392 4.120 0.004 0.000 0.272 34 V C -0.115 176.076 176.094 0.161 0.000 1.027 34 V CA -0.894 61.441 62.300 0.058 0.000 0.823 34 V CB 0.788 32.576 31.823 -0.058 0.000 1.030 34 V HN 0.578 nan 8.190 nan 0.000 0.457 35 V N 7.033 127.017 119.914 0.117 0.000 2.637 35 V HA 0.268 4.390 4.120 0.004 0.000 0.296 35 V C 0.126 176.289 176.094 0.115 0.000 1.046 35 V CA 0.048 62.409 62.300 0.102 0.000 1.066 35 V CB 1.175 33.005 31.823 0.012 0.000 0.968 35 V HN 0.598 nan 8.190 nan 0.000 0.483 36 L N 4.029 125.303 121.223 0.084 0.000 2.376 36 L HA 0.468 4.810 4.340 0.004 0.000 0.275 36 L C -0.418 176.251 176.870 -0.335 0.000 0.987 36 L CA -0.537 54.260 54.840 -0.070 0.000 0.828 36 L CB 2.000 43.982 42.059 -0.128 0.000 1.249 36 L HN 0.538 nan 8.230 nan 0.000 0.409 37 D N 2.944 123.088 120.400 -0.428 0.000 2.441 37 D HA 0.127 4.770 4.640 0.004 0.000 0.221 37 D C 0.800 176.778 176.300 -0.536 0.000 1.156 37 D CA -0.231 53.258 54.000 -0.851 0.000 0.896 37 D CB 1.608 42.135 40.800 -0.454 0.000 1.028 37 D HN 0.360 nan 8.370 nan 0.000 0.509 38 V N 1.914 121.505 119.914 -0.537 0.000 3.646 38 V HA 0.251 4.373 4.120 0.004 0.000 0.277 38 V C 0.931 176.869 176.094 -0.259 0.000 1.274 38 V CA -0.302 61.802 62.300 -0.327 0.000 1.164 38 V CB -0.853 30.812 31.823 -0.262 0.000 0.926 38 V HN 0.183 nan 8.190 nan 0.000 0.442 39 R N 1.726 122.030 120.500 -0.327 0.000 2.698 39 R HA 0.178 4.520 4.340 0.004 0.000 0.266 39 R C 0.932 177.180 176.300 -0.088 0.000 1.026 39 R CA 0.524 56.505 56.100 -0.199 0.000 1.102 39 R CB 0.088 30.161 30.300 -0.378 0.000 0.978 39 R HN 0.317 nan 8.270 nan 0.000 0.436 40 N N 0.871 119.583 118.700 0.020 0.000 2.392 40 N HA 0.027 4.769 4.740 0.004 0.000 0.177 40 N C -0.163 175.383 175.510 0.061 0.000 1.066 40 N CA 0.267 53.331 53.050 0.022 0.000 0.895 40 N CB 0.308 38.812 38.487 0.027 0.000 0.988 40 N HN 0.608 nan 8.380 nan 0.000 0.457 41 A N 2.614 125.522 122.820 0.147 0.000 2.511 41 A HA 0.272 4.595 4.320 0.004 0.000 0.242 41 A C -2.013 175.633 177.584 0.102 0.000 1.069 41 A CA -0.666 51.475 52.037 0.175 0.000 0.763 41 A CB -0.272 18.955 19.000 0.379 0.000 1.001 41 A HN 0.007 nan 8.150 nan 0.000 0.498 42 P HA 0.105 nan 4.420 nan 0.000 0.271 42 P C 1.032 178.361 177.300 0.048 0.000 1.238 42 P CA 0.667 63.793 63.100 0.044 0.000 0.794 42 P CB 0.492 32.215 31.700 0.038 0.000 0.959 43 A N 0.494 123.328 122.820 0.025 0.000 1.978 43 A HA -0.256 4.066 4.320 0.004 0.000 0.220 43 A C 2.124 179.735 177.584 0.045 0.000 1.170 43 A CA 1.444 53.494 52.037 0.021 0.000 0.636 43 A CB -1.103 17.902 19.000 0.009 0.000 0.810 43 A HN 0.521 nan 8.150 nan 0.000 0.448 44 Q N -0.124 119.706 119.800 0.049 0.000 1.993 44 Q HA -0.133 4.209 4.340 0.004 0.000 0.202 44 Q C 2.290 178.344 176.000 0.089 0.000 0.984 44 Q CA 2.078 57.915 55.803 0.056 0.000 0.837 44 Q CB -0.526 28.238 28.738 0.044 0.000 0.902 44 Q HN 0.461 nan 8.270 nan 0.000 0.423 45 V N 1.459 121.443 119.914 0.116 0.000 2.343 45 V HA -0.245 3.877 4.120 0.004 0.000 0.247 45 V C 2.349 178.636 176.094 0.321 0.000 1.051 45 V CA 1.807 64.216 62.300 0.182 0.000 1.036 45 V CB -0.473 31.464 31.823 0.190 0.000 0.654 45 V HN 0.328 nan 8.190 nan 0.000 0.451 46 K N -0.673 119.884 120.400 0.261 0.000 2.097 46 K HA -0.215 4.107 4.320 0.004 0.000 0.206 46 K C 1.662 178.333 176.600 0.118 0.000 1.049 46 K CA 1.211 57.589 56.287 0.152 0.000 0.933 46 K CB -0.123 32.347 32.500 -0.049 0.000 0.717 46 K HN 0.250 nan 8.250 nan 0.000 0.442 47 K N -0.223 120.239 120.400 0.102 0.000 10.883 47 K HA -0.234 4.089 4.320 0.004 0.000 0.526 47 K C -0.252 176.374 176.600 0.044 0.000 0.382 47 K CA 2.465 58.800 56.287 0.080 0.000 1.943 47 K CB -1.294 31.273 32.500 0.112 0.000 0.766 47 K HN 0.592 nan 8.250 nan 0.000 1.214 48 D N -0.204 120.217 120.400 0.034 0.000 2.533 48 D HA 0.567 5.209 4.640 0.004 0.000 0.247 48 D C -0.498 175.791 176.300 -0.017 0.000 1.056 48 D CA -0.740 53.269 54.000 0.016 0.000 1.054 48 D CB 1.472 42.294 40.800 0.036 0.000 1.400 48 D HN 0.448 nan 8.370 nan 0.000 0.533 49 Q N -0.692 119.105 119.800 -0.005 0.000 2.615 49 Q HA 0.487 4.830 4.340 0.004 0.000 0.298 49 Q C -0.904 175.073 176.000 -0.038 0.000 1.023 49 Q CA -1.139 54.664 55.803 0.001 0.000 0.768 49 Q CB 1.221 29.973 28.738 0.024 0.000 1.500 49 Q HN 0.537 nan 8.270 nan 0.000 0.441 50 I N 1.560 122.040 120.570 -0.151 0.000 2.648 50 I HA 0.064 4.237 4.170 0.004 0.000 0.284 50 I C 0.254 176.308 176.117 -0.105 0.000 1.153 50 I CA -0.469 60.645 61.300 -0.310 0.000 1.426 50 I CB 0.445 37.908 38.000 -0.895 0.000 1.381 50 I HN 0.599 nan 8.210 nan 0.000 0.571 51 K N 4.929 125.326 120.400 -0.006 0.000 2.440 51 K HA 0.008 4.330 4.320 0.004 0.000 0.275 51 K C 0.693 177.300 176.600 0.011 0.000 1.082 51 K CA 1.045 57.352 56.287 0.033 0.000 1.135 51 K CB -0.447 32.107 32.500 0.089 0.000 0.864 51 K HN 0.838 nan 8.250 nan 0.000 0.479 52 G N 2.678 111.486 108.800 0.014 0.000 2.314 52 G HA2 -0.152 3.810 3.960 0.004 0.000 0.292 52 G HA3 -0.152 3.810 3.960 0.004 0.000 0.292 52 G C -0.131 174.775 174.900 0.011 0.000 1.059 52 G CA 0.172 45.281 45.100 0.014 0.000 0.982 52 G HN 0.828 nan 8.290 nan 0.000 0.505 53 A N -0.077 122.750 122.820 0.012 0.000 2.318 53 A HA 0.821 5.143 4.320 0.004 0.000 0.324 53 A C 0.170 177.766 177.584 0.020 0.000 1.170 53 A CA -0.766 51.293 52.037 0.036 0.000 0.810 53 A CB 0.843 19.902 19.000 0.099 0.000 1.198 53 A HN 0.699 nan 8.150 nan 0.000 0.484 54 I N 2.286 122.865 120.570 0.014 0.000 2.496 54 I HA 0.363 4.535 4.170 0.004 0.000 0.285 54 I C 1.086 177.165 176.117 -0.064 0.000 1.080 54 I CA 0.749 62.038 61.300 -0.017 0.000 1.404 54 I CB 1.059 39.055 38.000 -0.007 0.000 1.403 54 I HN 0.734 nan 8.210 nan 0.000 0.539 58 A N 1.992 124.741 122.820 -0.118 0.000 2.076 58 A HA -0.187 4.135 4.320 0.004 0.000 0.220 58 A C 1.571 179.108 177.584 -0.078 0.000 1.160 58 A CA 1.933 53.907 52.037 -0.105 0.000 0.653 58 A CB -0.389 18.557 19.000 -0.089 0.000 0.801 58 A HN 0.665 nan 8.150 nan 0.000 0.455 59 K N -1.628 118.734 120.400 -0.064 0.000 2.459 59 K HA 0.038 4.360 4.320 0.004 0.000 0.193 59 K C -0.264 176.305 176.600 -0.051 0.000 1.030 59 K CA 1.112 57.371 56.287 -0.047 0.000 1.026 59 K CB 0.169 32.650 32.500 -0.032 0.000 0.809 59 K HN 0.217 nan 8.250 nan 0.000 0.504 60 D N 0.374 120.733 120.400 -0.068 0.000 2.520 60 D HA 0.016 4.658 4.640 0.004 0.000 0.223 60 D C 1.300 177.547 176.300 -0.088 0.000 1.186 60 D CA -0.140 53.819 54.000 -0.068 0.000 0.821 60 D CB 0.418 41.179 40.800 -0.066 0.000 1.072 60 D HN 0.056 nan 8.370 nan 0.000 0.518 61 L N 1.852 123.010 121.223 -0.108 0.000 2.013 61 L HA -0.178 4.164 4.340 0.004 0.000 0.212 61 L C 2.174 178.975 176.870 -0.116 0.000 1.073 61 L CA 2.052 56.806 54.840 -0.143 0.000 0.753 61 L CB -0.468 41.495 42.059 -0.160 0.000 0.890 61 L HN 0.009 nan 8.230 nan 0.000 0.432 62 A N -1.899 120.875 122.820 -0.076 0.000 1.855 62 A HA -0.196 4.126 4.320 0.004 0.000 0.215 62 A C 2.236 179.797 177.584 -0.038 0.000 1.191 62 A CA 2.200 54.210 52.037 -0.044 0.000 0.613 62 A CB -1.273 17.709 19.000 -0.029 0.000 0.829 62 A HN 0.493 nan 8.150 nan 0.000 0.442 63 T N -0.233 114.296 114.554 -0.041 0.000 2.822 63 T HA -0.138 4.214 4.350 0.004 0.000 0.270 63 T C 1.492 176.168 174.700 -0.039 0.000 1.064 63 T CA 1.778 63.857 62.100 -0.034 0.000 1.131 63 T CB -0.222 68.625 68.868 -0.035 0.000 0.858 63 T HN 0.547 nan 8.240 nan 0.000 0.483 64 R N -0.266 120.200 120.500 -0.058 0.000 2.565 64 R HA 0.380 4.722 4.340 0.004 0.000 0.347 64 R C 1.584 177.835 176.300 -0.082 0.000 1.010 64 R CA -0.304 55.757 56.100 -0.066 0.000 1.126 64 R CB 0.110 30.360 30.300 -0.083 0.000 1.331 64 R HN 0.200 nan 8.270 nan 0.000 0.552 65 I N 1.218 121.747 120.570 -0.068 0.000 2.399 65 I HA -0.182 3.991 4.170 0.004 0.000 0.254 65 I C 1.515 177.633 176.117 0.003 0.000 1.146 65 I CA 1.666 62.931 61.300 -0.059 0.000 1.412 65 I CB -0.445 37.568 38.000 0.021 0.000 1.076 65 I HN 0.304 nan 8.210 nan 0.000 0.432 66 G N -0.105 108.702 108.800 0.012 0.000 2.598 66 G HA2 -0.170 3.792 3.960 0.004 0.000 0.215 66 G HA3 -0.170 3.792 3.960 0.004 0.000 0.215 66 G C 1.330 176.245 174.900 0.025 0.000 1.131 66 G CA 0.050 45.173 45.100 0.038 0.000 0.785 66 G HN 0.515 nan 8.290 nan 0.000 0.539 67 E N -0.511 119.676 120.200 -0.021 0.000 2.465 67 E HA 0.228 4.580 4.350 0.004 0.000 0.191 67 E C 0.132 176.713 176.600 -0.031 0.000 1.053 67 E CA -0.275 56.110 56.400 -0.025 0.000 0.869 67 E CB 0.261 29.930 29.700 -0.052 0.000 0.977 67 E HN 0.333 nan 8.360 nan 0.000 0.483 68 L N 0.865 122.055 121.223 -0.055 0.000 2.331 68 L HA 0.336 4.679 4.340 0.004 0.000 0.275 68 L C -0.066 176.940 176.870 0.228 0.000 1.022 68 L CA -0.901 53.899 54.840 -0.067 0.000 0.812 68 L CB 1.306 42.978 42.059 -0.644 0.000 1.257 68 L HN -0.111 nan 8.230 nan 0.000 0.435 69 D N 2.923 123.549 120.400 0.376 0.000 2.329 69 D HA 0.242 4.884 4.640 0.004 0.000 0.232 69 D C -1.884 174.700 176.300 0.475 0.000 1.088 69 D CA -1.850 52.348 54.000 0.330 0.000 0.835 69 D CB 2.280 43.183 40.800 0.171 0.000 1.078 69 D HN 0.177 nan 8.370 nan 0.000 0.495 70 P HA -0.049 nan 4.420 nan 0.000 0.221 70 P C 0.187 177.579 177.300 0.153 0.000 1.145 70 P CA 0.736 63.994 63.100 0.263 0.000 0.795 70 P CB 0.306 31.969 31.700 -0.062 0.000 0.775 71 A N -0.874 122.005 122.820 0.099 0.000 2.988 71 A HA 0.229 4.551 4.320 0.004 0.000 0.288 71 A C 0.351 177.926 177.584 -0.016 0.000 1.385 71 A CA 0.124 52.179 52.037 0.030 0.000 1.001 71 A CB -0.730 18.278 19.000 0.013 0.000 1.071 71 A HN 0.084 nan 8.150 nan 0.000 0.608 72 K N -0.915 119.456 120.400 -0.049 0.000 2.533 72 K HA 0.492 4.814 4.320 0.004 0.000 0.272 72 K C -1.238 175.209 176.600 -0.254 0.000 0.985 72 K CA -0.653 55.508 56.287 -0.211 0.000 0.876 72 K CB 1.973 34.239 32.500 -0.391 0.000 1.452 72 K HN 0.067 nan 8.250 nan 0.000 0.439 73 T N 1.915 116.334 114.554 -0.226 0.000 2.770 73 T HA 0.338 4.690 4.350 0.004 0.000 0.297 73 T C -0.991 173.652 174.700 -0.095 0.000 0.997 73 T CA -0.420 61.656 62.100 -0.039 0.000 0.949 73 T CB -0.166 68.847 68.868 0.242 0.000 0.941 73 T HN 0.216 nan 8.240 nan 0.000 0.457 74 Y N 1.772 122.116 120.300 0.073 0.000 2.310 74 Y HA 0.505 5.056 4.550 0.003 0.000 0.326 74 Y C 0.270 176.183 175.900 0.022 0.000 1.151 74 Y CA -0.953 57.159 58.100 0.020 0.000 1.195 74 Y CB 1.044 39.456 38.460 -0.080 0.000 1.210 74 Y HN 0.282 nan 8.280 nan 0.000 0.483 75 V N 4.662 124.690 119.914 0.191 0.000 2.443 75 V HA 0.432 4.554 4.120 0.004 0.000 0.293 75 V C -0.525 175.615 176.094 0.076 0.000 1.021 75 V CA -0.992 61.369 62.300 0.101 0.000 0.848 75 V CB 1.321 33.164 31.823 0.035 0.000 0.998 75 V HN 0.613 nan 8.190 nan 0.000 0.424 76 V N 3.648 123.577 119.914 0.024 0.000 2.716 76 V HA 0.878 5.000 4.120 0.004 0.000 0.304 76 V C -0.788 175.320 176.094 0.023 0.000 1.053 76 V CA -0.549 61.726 62.300 -0.041 0.000 0.984 76 V CB 1.407 33.161 31.823 -0.115 0.000 1.021 76 V HN 0.935 nan 8.190 nan 0.000 0.467 77 Y N 0.119 120.338 120.300 -0.134 0.000 2.571 77 Y HA 0.874 5.427 4.550 0.005 0.000 0.341 77 Y C -0.940 174.881 175.900 -0.132 0.000 1.076 77 Y CA -0.994 57.030 58.100 -0.128 0.000 1.029 77 Y CB 1.768 40.117 38.460 -0.185 0.000 1.308 77 Y HN 0.691 nan 8.280 nan 0.000 0.461 78 D N 0.757 121.178 120.400 0.034 0.000 2.712 78 D HA 0.261 4.903 4.640 0.004 0.000 0.252 78 D C -0.015 176.336 176.300 0.085 0.000 1.123 78 D CA -0.678 53.307 54.000 -0.026 0.000 1.109 78 D CB 1.182 42.030 40.800 0.079 0.000 1.313 78 D HN 0.740 nan 8.370 nan 0.000 0.629 79 W N 0.215 121.562 121.300 0.077 0.000 2.413 79 W HA -0.047 4.614 4.660 0.002 0.000 0.315 79 W C 1.444 178.025 176.519 0.103 0.000 1.186 79 W CA 1.216 58.616 57.345 0.092 0.000 1.326 79 W CB -0.353 29.140 29.460 0.057 0.000 1.153 79 W HN 0.338 nan 8.180 nan 0.000 0.489 80 T N -4.635 110.132 114.554 0.354 0.000 2.742 80 T HA 0.572 4.924 4.350 0.004 0.000 0.282 80 T C 0.815 175.639 174.700 0.207 0.000 1.025 80 T CA -0.180 62.063 62.100 0.238 0.000 1.020 80 T CB 1.077 70.056 68.868 0.184 0.000 1.317 80 T HN -0.001 nan 8.240 nan 0.000 0.538 81 G N -1.326 107.582 108.800 0.179 0.000 3.088 81 G HA2 0.400 4.362 3.960 0.004 0.000 0.212 81 G HA3 0.400 4.362 3.960 0.004 0.000 0.212 81 G C 0.929 175.939 174.900 0.182 0.000 1.173 81 G CA 0.148 45.365 45.100 0.195 0.000 0.779 81 G HN 1.064 nan 8.290 nan 0.000 0.540 82 G N -0.088 108.803 108.800 0.151 0.000 2.944 82 G HA2 0.207 4.169 3.960 0.004 0.000 0.220 82 G HA3 0.207 4.169 3.960 0.004 0.000 0.220 82 G C 0.871 175.841 174.900 0.118 0.000 1.100 82 G CA 0.467 45.642 45.100 0.126 0.000 0.780 82 G HN 0.360 nan 8.290 nan 0.000 0.539 83 T N 0.088 114.722 114.554 0.134 0.000 2.667 83 T HA 0.345 4.697 4.350 0.004 0.000 0.305 83 T C 1.538 176.300 174.700 0.103 0.000 1.022 83 T CA 0.848 63.022 62.100 0.124 0.000 0.995 83 T CB 0.998 69.973 68.868 0.178 0.000 1.026 83 T HN 0.173 nan 8.240 nan 0.000 0.527 84 T N -2.790 111.812 114.554 0.080 0.000 3.016 84 T HA 0.255 4.607 4.350 0.004 0.000 0.271 84 T C 1.809 176.523 174.700 0.024 0.000 0.968 84 T CA -0.358 61.774 62.100 0.054 0.000 0.891 84 T CB -0.387 68.510 68.868 0.047 0.000 1.149 84 T HN 0.357 nan 8.240 nan 0.000 0.524 85 L N 1.511 122.749 121.223 0.025 0.000 2.042 85 L HA 0.081 4.423 4.340 0.004 0.000 0.210 85 L C 3.012 179.851 176.870 -0.051 0.000 1.076 85 L CA 1.707 56.539 54.840 -0.014 0.000 0.749 85 L CB -1.163 40.887 42.059 -0.015 0.000 0.893 85 L HN 0.487 nan 8.230 nan 0.000 0.432 86 G N 0.497 109.268 108.800 -0.047 0.000 2.529 86 G HA2 -0.305 3.657 3.960 0.004 0.000 0.219 86 G HA3 -0.305 3.657 3.960 0.004 0.000 0.219 86 G C 1.696 176.535 174.900 -0.101 0.000 1.177 86 G CA 1.087 46.137 45.100 -0.082 0.000 0.773 86 G HN 0.358 nan 8.290 nan 0.000 0.573 87 K N -0.480 119.871 120.400 -0.082 0.000 2.103 87 K HA 0.019 4.342 4.320 0.004 0.000 0.204 87 K C 2.781 179.344 176.600 -0.062 0.000 1.052 87 K CA 1.206 57.440 56.287 -0.088 0.000 0.945 87 K CB -0.286 32.180 32.500 -0.057 0.000 0.722 87 K HN 0.184 nan 8.250 nan 0.000 0.443 88 T N 1.260 115.787 114.554 -0.044 0.000 2.684 88 T HA -0.193 4.159 4.350 0.004 0.000 0.267 88 T C 1.985 176.650 174.700 -0.058 0.000 1.036 88 T CA 1.599 63.676 62.100 -0.038 0.000 1.148 88 T CB -0.255 68.596 68.868 -0.030 0.000 0.863 88 T HN 0.351 nan 8.240 nan 0.000 0.436 89 A N 1.046 123.818 122.820 -0.081 0.000 1.877 89 A HA -0.001 4.321 4.320 0.004 0.000 0.216 89 A C 2.201 179.724 177.584 -0.102 0.000 1.186 89 A CA 1.208 53.182 52.037 -0.106 0.000 0.620 89 A CB -0.911 18.005 19.000 -0.139 0.000 0.822 89 A HN 0.396 nan 8.150 nan 0.000 0.443 90 L N -0.824 120.338 121.223 -0.102 0.000 2.129 90 L HA -0.159 4.183 4.340 0.004 0.000 0.212 90 L C 2.226 179.056 176.870 -0.068 0.000 1.087 90 L CA 1.647 56.427 54.840 -0.099 0.000 0.757 90 L CB -0.584 41.400 42.059 -0.126 0.000 0.896 90 L HN 0.425 nan 8.230 nan 0.000 0.434 91 L N -1.644 119.547 121.223 -0.054 0.000 2.005 91 L HA -0.115 4.227 4.340 0.004 0.000 0.207 91 L C 2.407 179.267 176.870 -0.017 0.000 1.072 91 L CA 1.739 56.560 54.840 -0.031 0.000 0.744 91 L CB -0.771 41.274 42.059 -0.023 0.000 0.895 91 L HN 0.068 nan 8.230 nan 0.000 0.433 92 V N -0.222 119.678 119.914 -0.024 0.000 2.287 92 V HA -0.323 3.799 4.120 0.004 0.000 0.248 92 V C 2.622 178.735 176.094 0.032 0.000 1.053 92 V CA 2.052 64.348 62.300 -0.007 0.000 1.027 92 V CB -0.706 31.096 31.823 -0.034 0.000 0.646 92 V HN 0.416 nan 8.190 nan 0.000 0.447 93 L N -0.679 120.545 121.223 0.003 0.000 1.955 93 L HA -0.230 4.112 4.340 0.004 0.000 0.213 93 L C 2.489 179.454 176.870 0.160 0.000 1.072 93 L CA 1.866 56.751 54.840 0.076 0.000 0.755 93 L CB -0.626 41.402 42.059 -0.052 0.000 0.888 93 L HN 0.277 nan 8.230 nan 0.000 0.432 94 L N -0.925 120.327 121.223 0.050 0.000 2.127 94 L HA -0.221 4.122 4.340 0.004 0.000 0.211 94 L C 2.645 179.529 176.870 0.022 0.000 1.089 94 L CA 0.993 55.847 54.840 0.024 0.000 0.757 94 L CB -0.425 41.621 42.059 -0.021 0.000 0.899 94 L HN 0.245 nan 8.230 nan 0.000 0.434 95 S N -0.158 115.559 115.700 0.027 0.000 2.371 95 S HA -0.072 4.400 4.470 0.004 0.000 0.224 95 S C 2.015 176.620 174.600 0.008 0.000 1.029 95 S CA 1.048 59.256 58.200 0.013 0.000 0.978 95 S CB -0.193 63.015 63.200 0.013 0.000 0.833 95 S HN 0.490 nan 8.310 nan 0.000 0.466 96 A N 0.324 123.175 122.820 0.053 0.000 2.239 96 A HA 0.448 4.771 4.320 0.004 0.000 0.209 96 A C 1.708 179.175 177.584 -0.196 0.000 1.171 96 A CA 1.001 53.047 52.037 0.014 0.000 0.768 96 A CB -0.826 18.311 19.000 0.228 0.000 0.790 96 A HN 0.860 nan 8.150 nan 0.000 0.478 97 G N -2.250 106.468 108.800 -0.137 0.000 2.194 97 G HA2 -0.233 3.729 3.960 0.004 0.000 0.236 97 G HA3 -0.233 3.729 3.960 0.004 0.000 0.236 97 G C 0.031 174.792 174.900 -0.232 0.000 0.987 97 G CA 0.029 45.001 45.100 -0.213 0.000 0.635 97 G HN 0.325 nan 8.290 nan 0.000 0.520 98 F N 1.524 121.470 119.950 -0.006 0.000 2.459 98 F HA 0.503 5.032 4.527 0.004 0.000 0.346 98 F C 0.997 176.786 175.800 -0.019 0.000 1.128 98 F CA -0.260 57.755 58.000 0.024 0.000 1.268 98 F CB 0.797 39.834 39.000 0.061 0.000 1.161 98 F HN 0.049 nan 8.300 nan 0.000 0.583 99 E N 1.870 122.178 120.200 0.180 0.000 2.146 99 E HA 0.621 4.973 4.350 0.004 0.000 0.282 99 E C -1.239 175.302 176.600 -0.098 0.000 0.989 99 E CA -0.393 55.995 56.400 -0.021 0.000 0.799 99 E CB 1.010 30.696 29.700 -0.022 0.000 1.088 99 E HN 0.741 nan 8.360 nan 0.000 0.397 100 A N 4.250 126.868 122.820 -0.337 0.000 2.594 100 A HA 0.709 5.031 4.320 0.004 0.000 0.291 100 A C -1.967 175.186 177.584 -0.719 0.000 1.105 100 A CA -0.619 51.207 52.037 -0.351 0.000 0.694 100 A CB 1.077 20.028 19.000 -0.081 0.000 1.291 100 A HN 0.580 nan 8.150 nan 0.000 0.410 101 Y N -0.560 119.733 120.300 -0.013 0.000 2.571 101 Y HA 0.551 5.103 4.550 0.003 0.000 0.341 101 Y C -0.096 175.735 175.900 -0.115 0.000 1.076 101 Y CA -0.688 57.365 58.100 -0.078 0.000 1.029 101 Y CB 1.867 40.282 38.460 -0.075 0.000 1.308 101 Y HN 0.791 nan 8.280 nan 0.000 0.461 102 E N 2.112 122.283 120.200 -0.048 0.000 2.197 102 E HA 0.395 4.748 4.350 0.004 0.000 0.281 102 E C -1.229 175.367 176.600 -0.006 0.000 0.995 102 E CA -0.959 55.362 56.400 -0.131 0.000 0.808 102 E CB 1.120 30.584 29.700 -0.395 0.000 1.093 102 E HN 0.647 nan 8.360 nan 0.000 0.394 103 L N 4.201 125.467 121.223 0.071 0.000 2.513 103 L HA 0.190 4.533 4.340 0.004 0.000 0.272 103 L C -0.454 176.576 176.870 0.267 0.000 1.187 103 L CA 0.404 55.325 54.840 0.136 0.000 0.895 103 L CB 0.479 42.584 42.059 0.077 0.000 1.147 103 L HN 0.606 nan 8.230 nan 0.000 0.483 104 A N 4.263 127.279 122.820 0.326 0.000 2.404 104 A HA 0.525 4.847 4.320 0.004 0.000 0.273 104 A C 1.236 178.987 177.584 0.279 0.000 1.144 104 A CA 0.344 52.592 52.037 0.352 0.000 0.806 104 A CB -0.421 18.718 19.000 0.232 0.000 1.080 104 A HN 1.741 nan 8.150 nan 0.000 0.509 105 G N 1.333 110.275 108.800 0.236 0.000 2.232 105 G HA2 0.208 4.170 3.960 0.004 0.000 0.226 105 G HA3 0.208 4.170 3.960 0.004 0.000 0.226 105 G C 0.991 176.006 174.900 0.192 0.000 0.996 105 G CA 0.827 46.037 45.100 0.183 0.000 0.626 105 G HN 2.794 nan 8.290 nan 0.000 0.509 106 A N -1.562 121.387 122.820 0.214 0.000 6.343 106 A HA 0.027 4.349 4.320 0.004 0.000 0.266 106 A C 1.362 179.045 177.584 0.166 0.000 2.062 106 A CA 1.561 53.718 52.037 0.200 0.000 0.719 106 A CB -1.289 17.841 19.000 0.216 0.000 1.093 106 A HN 1.919 nan 8.150 nan 0.000 0.380 107 L N -0.105 121.211 121.223 0.155 0.000 2.093 107 L HA -0.062 4.281 4.340 0.004 0.000 0.208 107 L C 2.322 179.302 176.870 0.183 0.000 1.085 107 L CA 3.007 57.905 54.840 0.097 0.000 0.755 107 L CB -0.754 41.348 42.059 0.072 0.000 0.904 107 L HN 0.911 nan 8.230 nan 0.000 0.435 108 E N -0.636 119.684 120.200 0.199 0.000 2.065 108 E HA -0.258 4.094 4.350 0.004 0.000 0.201 108 E C 1.940 178.618 176.600 0.129 0.000 1.016 108 E CA 1.607 58.113 56.400 0.178 0.000 0.818 108 E CB -0.544 29.262 29.700 0.178 0.000 0.749 108 E HN 0.592 nan 8.360 nan 0.000 0.453 109 G N 0.188 109.062 108.800 0.122 0.000 2.551 109 G HA2 -0.199 3.763 3.960 0.004 0.000 0.216 109 G HA3 -0.199 3.763 3.960 0.004 0.000 0.216 109 G C 1.205 176.118 174.900 0.022 0.000 1.137 109 G CA 0.233 45.367 45.100 0.056 0.000 0.798 109 G HN 0.437 nan 8.290 nan 0.000 0.536 110 W N 1.481 122.719 121.300 -0.104 0.000 2.407 110 W HA 0.061 4.723 4.660 0.003 0.000 0.305 110 W C 2.002 178.456 176.519 -0.110 0.000 1.196 110 W CA 1.130 58.386 57.345 -0.148 0.000 1.311 110 W CB -0.015 29.342 29.460 -0.172 0.000 1.135 110 W HN 0.163 nan 8.180 nan 0.000 0.514 111 K N 0.001 120.498 120.400 0.162 0.000 2.155 111 K HA -0.002 4.320 4.320 0.004 0.000 0.203 111 K C 1.569 178.161 176.600 -0.014 0.000 1.052 111 K CA 0.708 57.038 56.287 0.072 0.000 0.948 111 K CB -0.635 31.939 32.500 0.124 0.000 0.728 111 K HN 0.020 nan 8.250 nan 0.000 0.448 115 L N 2.130 123.159 121.223 -0.323 0.000 2.352 115 L HA 0.605 4.947 4.340 0.004 0.000 0.269 115 L C -1.874 174.928 176.870 -0.113 0.000 1.034 115 L CA -1.838 52.735 54.840 -0.444 0.000 0.806 115 L CB 0.166 41.438 42.059 -1.312 0.000 1.244 115 L HN -0.032 nan 8.230 nan 0.000 0.447 116 P HA 0.017 nan 4.420 nan 0.000 0.261 116 P C -0.935 176.526 177.300 0.268 0.000 1.183 116 P CA 0.302 63.496 63.100 0.157 0.000 0.761 116 P CB 0.769 32.563 31.700 0.157 0.000 0.785 117 V N 3.970 123.974 119.914 0.149 0.000 2.653 117 V HA 0.261 4.383 4.120 0.004 0.000 0.298 117 V C -0.540 175.593 176.094 0.064 0.000 1.097 117 V CA -0.653 61.715 62.300 0.113 0.000 0.908 117 V CB 1.779 33.679 31.823 0.129 0.000 1.024 117 V HN 0.673 nan 8.190 nan 0.000 0.435 118 E N 3.911 124.137 120.200 0.044 0.000 2.242 118 E HA 0.592 4.944 4.350 0.004 0.000 0.275 118 E C 0.075 176.691 176.600 0.026 0.000 1.002 118 E CA -0.363 56.056 56.400 0.033 0.000 0.841 118 E CB 1.896 31.612 29.700 0.027 0.000 1.109 118 E HN 0.784 nan 8.360 nan 0.000 0.394 119 T N -0.213 114.356 114.554 0.025 0.000 2.726 119 T HA 0.138 4.491 4.350 0.004 0.000 0.294 119 T C 1.043 175.753 174.700 0.016 0.000 1.013 119 T CA -0.559 61.555 62.100 0.023 0.000 0.996 119 T CB 0.398 69.281 68.868 0.025 0.000 1.016 119 T HN 0.569 nan 8.240 nan 0.000 0.529 120 L N 0.557 121.789 121.223 0.015 0.000 2.590 120 L HA 0.384 4.726 4.340 0.004 0.000 0.227 120 L C 1.545 178.422 176.870 0.011 0.000 1.099 120 L CA 0.103 54.949 54.840 0.010 0.000 0.872 120 L CB -0.721 41.342 42.059 0.006 0.000 1.088 120 L HN 1.086 nan 8.230 nan 0.000 0.479 121 A N 2.112 124.941 122.820 0.015 0.000 2.183 121 A HA -0.245 4.077 4.320 0.004 0.000 0.278 121 A C 0.750 178.342 177.584 0.013 0.000 1.404 121 A CA 1.077 53.123 52.037 0.014 0.000 0.737 121 A CB -1.622 17.385 19.000 0.012 0.000 1.172 121 A HN 0.748 nan 8.150 nan 0.000 0.338 122 D N 0.186 120.595 120.400 0.016 0.000 2.525 122 D HA 0.492 5.134 4.640 0.004 0.000 0.248 122 D C 1.005 177.314 176.300 0.015 0.000 1.000 122 D CA 0.173 54.183 54.000 0.015 0.000 0.923 122 D CB -0.053 40.759 40.800 0.019 0.000 1.101 122 D HN 1.527 nan 8.370 nan 0.000 0.493 123 L N 0.000 121.234 121.223 0.018 0.000 2.949 123 L HA 0.000 4.342 4.340 0.004 0.000 0.249 123 L CA 0.000 54.850 54.840 0.016 0.000 0.813 123 L CB 0.000 42.067 42.059 0.013 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502