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 3n5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK VEIVVEDNQV DMVVDKIIAA ARTGEIGDGK IFISPVEQVI DATA SEQUENCE RIRTGEKNTE AV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 1.622 122.029 120.400 0.011 0.000 2.426 2 K HA 0.539 4.858 4.320 -0.003 0.000 0.251 2 K C -1.425 175.186 176.600 0.018 0.000 0.941 2 K CA -0.789 55.508 56.287 0.016 0.000 0.808 2 K CB 2.721 35.232 32.500 0.017 0.000 1.265 2 K HN 0.612 nan 8.250 nan 0.000 0.432 3 K N 1.701 122.116 120.400 0.024 0.000 2.227 3 K HA 0.321 4.640 4.320 -0.003 0.000 0.280 3 K C -0.822 175.801 176.600 0.039 0.000 1.041 3 K CA -0.499 55.806 56.287 0.029 0.000 0.905 3 K CB 0.916 33.436 32.500 0.033 0.000 1.068 3 K HN 0.251 nan 8.250 nan 0.000 0.470 4 V N 4.527 124.460 119.914 0.032 0.000 2.370 4 V HA 0.235 4.354 4.120 -0.003 0.000 0.279 4 V C -0.387 175.728 176.094 0.036 0.000 1.029 4 V CA -0.563 61.755 62.300 0.031 0.000 0.870 4 V CB 1.170 32.998 31.823 0.009 0.000 0.984 4 V HN 0.866 nan 8.190 nan 0.000 0.451 5 E N 4.232 124.467 120.200 0.058 0.000 2.235 5 E HA 0.683 5.032 4.350 -0.003 0.000 0.252 5 E C -0.785 175.824 176.600 0.015 0.000 0.886 5 E CA -0.628 55.820 56.400 0.080 0.000 0.767 5 E CB 1.494 31.296 29.700 0.170 0.000 1.205 5 E HN 0.795 nan 8.360 nan 0.000 0.421 6 A N 6.047 128.853 122.820 -0.023 0.000 2.287 6 A HA 0.477 4.796 4.320 -0.003 0.000 0.317 6 A C -0.585 176.964 177.584 -0.059 0.000 1.220 6 A CA -0.774 51.211 52.037 -0.087 0.000 0.835 6 A CB 0.522 19.474 19.000 -0.079 0.000 1.180 6 A HN 0.599 nan 8.150 nan 0.000 0.500 7 I N 4.754 125.273 120.570 -0.084 0.000 2.301 7 I HA 0.330 4.498 4.170 -0.003 0.000 0.292 7 I C 0.252 176.330 176.117 -0.066 0.000 1.046 7 I CA -0.032 61.247 61.300 -0.034 0.000 1.282 7 I CB -0.192 37.814 38.000 0.010 0.000 1.409 7 I HN 0.660 nan 8.210 nan 0.000 0.484 8 I N 3.737 124.269 120.570 -0.064 0.000 3.108 8 I HA 0.625 4.794 4.170 -0.003 0.000 0.312 8 I C 0.001 176.051 176.117 -0.113 0.000 1.095 8 I CA -1.332 59.905 61.300 -0.105 0.000 1.000 8 I CB 1.774 39.694 38.000 -0.132 0.000 1.229 8 I HN 0.324 nan 8.210 nan 0.000 0.454 9 R N 2.479 122.868 120.500 -0.184 0.000 2.489 9 R HA 0.191 4.530 4.340 -0.003 0.000 0.287 9 R C -1.820 174.327 176.300 -0.255 0.000 1.053 9 R CA -1.109 54.867 56.100 -0.206 0.000 1.036 9 R CB 0.237 30.323 30.300 -0.356 0.000 0.966 9 R HN 0.476 nan 8.270 nan 0.000 0.432 10 P HA -0.191 nan 4.420 nan 0.000 0.216 10 P C 0.844 178.117 177.300 -0.045 0.000 1.150 10 P CA 1.275 64.352 63.100 -0.038 0.000 0.837 10 P CB -0.018 31.709 31.700 0.045 0.000 0.786 11 F N -1.084 118.868 119.950 0.004 0.000 2.546 11 F HA 0.060 4.587 4.527 0.000 0.000 0.298 11 F C 1.385 177.185 175.800 0.000 0.000 1.120 11 F CA 0.826 58.828 58.000 0.002 0.000 1.456 11 F CB -1.021 37.980 39.000 0.001 0.000 1.088 11 F HN -0.272 nan 8.300 nan 0.000 0.572 12 K N 0.964 120.982 120.400 -0.636 0.000 2.459 12 K HA 0.055 4.374 4.320 -0.003 0.000 0.193 12 K C 1.888 178.384 176.600 -0.174 0.000 1.030 12 K CA 0.241 56.268 56.287 -0.433 0.000 1.026 12 K CB -0.456 31.735 32.500 -0.515 0.000 0.809 12 K HN 0.379 nan 8.250 nan 0.000 0.504 13 L N 2.053 123.207 121.223 -0.115 0.000 1.997 13 L HA -0.268 4.071 4.340 -0.003 0.000 0.216 13 L C 1.834 178.686 176.870 -0.030 0.000 1.074 13 L CA 2.147 56.953 54.840 -0.056 0.000 0.763 13 L CB -0.741 41.304 42.059 -0.025 0.000 0.890 13 L HN 0.161 nan 8.230 nan 0.000 0.434 14 D N -0.963 119.434 120.400 -0.005 0.000 2.104 14 D HA -0.227 4.411 4.640 -0.003 0.000 0.194 14 D C 2.075 178.375 176.300 -0.001 0.000 0.994 14 D CA 1.629 55.633 54.000 0.007 0.000 0.830 14 D CB -0.028 40.788 40.800 0.027 0.000 0.959 14 D HN 0.550 nan 8.370 nan 0.000 0.452 15 E N -0.716 119.481 120.200 -0.005 0.000 2.085 15 E HA -0.145 4.204 4.350 -0.003 0.000 0.194 15 E C 2.254 178.840 176.600 -0.023 0.000 0.994 15 E CA 0.910 57.304 56.400 -0.009 0.000 0.801 15 E CB 0.095 29.789 29.700 -0.011 0.000 0.743 15 E HN 0.159 nan 8.360 nan 0.000 0.453 16 V N 1.526 121.417 119.914 -0.039 0.000 2.358 16 V HA -0.228 3.891 4.120 -0.003 0.000 0.246 16 V C 2.387 178.466 176.094 -0.026 0.000 1.047 16 V CA 1.471 63.747 62.300 -0.040 0.000 1.035 16 V CB -0.427 31.362 31.823 -0.057 0.000 0.658 16 V HN 0.206 nan 8.190 nan 0.000 0.452 17 K N 0.372 120.759 120.400 -0.021 0.000 2.032 17 K HA -0.166 4.152 4.320 -0.003 0.000 0.209 17 K C 2.064 178.659 176.600 -0.008 0.000 1.048 17 K CA 1.898 58.177 56.287 -0.013 0.000 0.927 17 K CB -0.387 32.108 32.500 -0.008 0.000 0.712 17 K HN 0.445 nan 8.250 nan 0.000 0.441 18 I N 1.065 121.632 120.570 -0.006 0.000 2.226 18 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 18 I C 2.553 178.667 176.117 -0.005 0.000 1.100 18 I CA 1.193 62.491 61.300 -0.003 0.000 1.374 18 I CB -0.356 37.644 38.000 0.000 0.000 1.057 18 I HN 0.178 nan 8.210 nan 0.000 0.413 19 A N 0.985 123.800 122.820 -0.009 0.000 1.883 19 A HA -0.174 4.145 4.320 -0.003 0.000 0.217 19 A C 2.300 179.877 177.584 -0.010 0.000 1.186 19 A CA 1.508 53.538 52.037 -0.010 0.000 0.624 19 A CB -0.879 18.111 19.000 -0.015 0.000 0.822 19 A HN 0.370 nan 8.150 nan 0.000 0.444 20 L N -0.686 120.530 121.223 -0.012 0.000 2.017 20 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 20 L C 2.556 179.423 176.870 -0.006 0.000 1.073 20 L CA 1.190 56.024 54.840 -0.010 0.000 0.745 20 L CB -0.704 41.348 42.059 -0.011 0.000 0.894 20 L HN 0.240 nan 8.230 nan 0.000 0.432 21 V N 0.256 120.167 119.914 -0.005 0.000 2.332 21 V HA -0.292 3.827 4.120 -0.003 0.000 0.248 21 V C 2.223 178.315 176.094 -0.003 0.000 1.055 21 V CA 1.910 64.208 62.300 -0.003 0.000 1.038 21 V CB -0.731 31.091 31.823 -0.002 0.000 0.651 21 V HN 0.488 nan 8.190 nan 0.000 0.450 22 N N 0.598 119.296 118.700 -0.003 0.000 2.205 22 N HA -0.093 4.645 4.740 -0.003 0.000 0.186 22 N C 1.473 176.982 175.510 -0.003 0.000 1.015 22 N CA 1.503 54.551 53.050 -0.002 0.000 0.862 22 N CB -0.390 38.096 38.487 -0.002 0.000 0.986 22 N HN 0.522 nan 8.380 nan 0.000 0.429 23 A N -0.256 122.562 122.820 -0.004 0.000 2.327 23 A HA 0.452 4.770 4.320 -0.003 0.000 0.228 23 A C 1.332 178.914 177.584 -0.003 0.000 1.275 23 A CA 0.425 52.459 52.037 -0.004 0.000 0.875 23 A CB -0.665 18.332 19.000 -0.006 0.000 0.925 23 A HN 0.269 nan 8.150 nan 0.000 0.493 24 G N -0.374 108.425 108.800 -0.002 0.000 2.203 24 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.263 24 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.263 24 G C -0.037 174.862 174.900 -0.002 0.000 1.012 24 G CA 0.394 45.493 45.100 -0.002 0.000 0.749 24 G HN 0.376 nan 8.290 nan 0.000 0.512 25 I N 1.636 122.205 120.570 -0.003 0.000 2.307 25 I HA 0.274 4.443 4.170 -0.003 0.000 0.287 25 I C 1.500 177.616 176.117 -0.002 0.000 1.054 25 I CA -0.531 60.768 61.300 -0.002 0.000 1.218 25 I CB 0.903 38.901 38.000 -0.004 0.000 1.398 25 I HN 0.267 nan 8.210 nan 0.000 0.475 26 V N 3.169 123.082 119.914 -0.001 0.000 3.621 26 V HA 0.567 4.685 4.120 -0.003 0.000 0.285 26 V C 0.684 176.778 176.094 -0.000 0.000 1.346 26 V CA 0.143 62.443 62.300 -0.000 0.000 1.104 26 V CB 0.306 32.129 31.823 0.000 0.000 0.913 26 V HN 0.618 nan 8.190 nan 0.000 0.432 27 G N 1.447 110.247 108.800 0.000 0.000 2.591 27 G HA2 0.783 4.741 3.960 -0.003 0.000 0.306 27 G HA3 0.783 4.741 3.960 -0.003 0.000 0.306 27 G C -1.061 173.840 174.900 0.001 0.000 1.334 27 G CA -0.720 44.380 45.100 0.001 0.000 0.981 27 G HN 0.583 nan 8.290 nan 0.000 0.491 28 M N -0.211 119.389 119.600 0.001 0.000 2.603 28 M HA 0.666 5.144 4.480 -0.003 0.000 0.275 28 M C -1.555 174.746 176.300 0.003 0.000 1.226 28 M CA -0.783 54.518 55.300 0.001 0.000 0.870 28 M CB 2.010 34.609 32.600 -0.002 0.000 1.716 28 M HN 0.320 nan 8.290 nan 0.000 0.482 29 T N 1.617 116.174 114.554 0.005 0.000 2.824 29 T HA 0.705 5.053 4.350 -0.003 0.000 0.282 29 T C -0.927 173.777 174.700 0.007 0.000 0.993 29 T CA -0.561 61.543 62.100 0.006 0.000 0.967 29 T CB 2.025 70.898 68.868 0.008 0.000 0.960 29 T HN 0.515 nan 8.240 nan 0.000 0.441 30 V N 2.938 122.856 119.914 0.006 0.000 2.487 30 V HA 0.628 4.747 4.120 -0.003 0.000 0.298 30 V C -0.240 175.860 176.094 0.010 0.000 1.028 30 V CA -0.736 61.568 62.300 0.007 0.000 0.860 30 V CB 1.945 33.769 31.823 0.003 0.000 0.991 30 V HN 0.998 nan 8.190 nan 0.000 0.427 31 S N 2.994 118.703 115.700 0.014 0.000 2.566 31 S HA 0.584 5.052 4.470 -0.003 0.000 0.298 31 S C -0.673 173.939 174.600 0.020 0.000 1.083 31 S CA -0.951 57.259 58.200 0.016 0.000 0.978 31 S CB 1.898 65.110 63.200 0.020 0.000 1.073 31 S HN 0.763 nan 8.310 nan 0.000 0.491 32 E N 1.285 121.497 120.200 0.020 0.000 2.227 32 E HA 0.517 4.866 4.350 -0.003 0.000 0.282 32 E C -0.420 176.198 176.600 0.031 0.000 1.015 32 E CA -0.652 55.763 56.400 0.025 0.000 0.823 32 E CB 1.223 30.936 29.700 0.022 0.000 1.081 32 E HN 0.463 nan 8.360 nan 0.000 0.396 33 V N 0.279 120.220 119.914 0.044 0.000 3.130 33 V HA 0.632 4.750 4.120 -0.003 0.000 0.310 33 V C -0.891 175.252 176.094 0.082 0.000 1.158 33 V CA -1.256 61.079 62.300 0.058 0.000 1.029 33 V CB 2.245 34.109 31.823 0.069 0.000 1.057 33 V HN 0.510 nan 8.190 nan 0.000 0.436 34 R N 1.309 121.875 120.500 0.111 0.000 2.445 34 R HA 0.698 5.036 4.340 -0.003 0.000 0.308 34 R C 0.039 176.490 176.300 0.252 0.000 0.961 34 R CA 0.006 56.215 56.100 0.181 0.000 0.862 34 R CB 1.873 32.297 30.300 0.206 0.000 1.144 34 R HN 1.193 nan 8.270 nan 0.000 0.447 35 G N 1.959 110.897 108.800 0.230 0.000 2.371 35 G HA2 0.532 4.490 3.960 -0.003 0.000 0.326 35 G HA3 0.532 4.490 3.960 -0.003 0.000 0.326 35 G C -1.357 173.684 174.900 0.235 0.000 1.127 35 G CA -0.384 44.849 45.100 0.222 0.000 0.885 35 G HN 0.450 nan 8.290 nan 0.000 0.477 36 F N 1.977 121.963 119.950 0.060 0.000 2.507 36 F HA 0.744 5.270 4.527 -0.002 0.000 0.325 36 F C 0.399 176.170 175.800 -0.048 0.000 1.116 36 F CA 0.231 58.158 58.000 -0.121 0.000 0.930 36 F CB 2.033 40.868 39.000 -0.276 0.000 1.146 36 F HN 0.877 nan 8.300 nan 0.000 0.447 37 G N 5.177 113.763 108.800 -0.357 0.000 2.529 37 G HA2 0.145 4.104 3.960 -0.003 0.000 0.238 37 G HA3 0.145 4.104 3.960 -0.003 0.000 0.238 37 G C -0.177 174.560 174.900 -0.272 0.000 1.207 37 G CA -0.744 44.260 45.100 -0.159 0.000 0.928 37 G HN 0.545 nan 8.290 nan 0.000 0.495 38 R N 0.135 120.556 120.500 -0.133 0.000 2.115 38 R HA 0.042 4.380 4.340 -0.003 0.000 0.230 38 R C 1.480 177.695 176.300 -0.143 0.000 1.111 38 R CA 0.745 56.773 56.100 -0.121 0.000 0.976 38 R CB -0.121 30.143 30.300 -0.060 0.000 0.870 38 R HN 0.533 nan 8.270 nan 0.000 0.445 39 Q N 2.315 122.036 119.800 -0.132 0.000 2.271 39 Q HA 0.047 4.385 4.340 -0.003 0.000 0.273 39 Q C -1.021 174.876 176.000 -0.170 0.000 1.051 39 Q CA 0.459 56.191 55.803 -0.117 0.000 0.901 39 Q CB 0.677 29.368 28.738 -0.078 0.000 1.174 39 Q HN 0.021 nan 8.270 nan 0.000 0.385 40 K N 2.130 122.442 120.400 -0.147 0.000 2.123 40 K HA 0.501 4.819 4.320 -0.003 0.000 0.248 40 K C -0.017 176.515 176.600 -0.114 0.000 0.969 40 K CA -0.573 55.615 56.287 -0.165 0.000 0.882 40 K CB 1.435 33.843 32.500 -0.154 0.000 1.080 40 K HN 0.753 nan 8.250 nan 0.000 0.441 41 G N 0.562 109.296 108.800 -0.110 0.000 2.539 41 G HA2 0.004 3.963 3.960 -0.003 0.000 0.258 41 G HA3 0.004 3.963 3.960 -0.003 0.000 0.258 41 G C -0.778 174.068 174.900 -0.089 0.000 1.202 41 G CA -0.309 44.746 45.100 -0.075 0.000 0.851 41 G HN 0.523 nan 8.290 nan 0.000 0.556 42 Q N 0.175 119.924 119.800 -0.085 0.000 2.293 42 Q HA 0.174 4.512 4.340 -0.003 0.000 0.263 42 Q C 0.700 176.598 176.000 -0.170 0.000 1.002 42 Q CA -0.276 55.466 55.803 -0.102 0.000 0.910 42 Q CB 0.448 29.140 28.738 -0.077 0.000 1.185 42 Q HN 0.624 nan 8.270 nan 0.000 0.401 43 T N 2.190 116.641 114.554 -0.171 0.000 2.800 43 T HA 0.074 4.422 4.350 -0.003 0.000 0.266 43 T C 0.092 174.608 174.700 -0.306 0.000 0.939 43 T CA -0.284 61.671 62.100 -0.241 0.000 1.199 43 T CB 0.194 68.974 68.868 -0.146 0.000 0.899 43 T HN 0.481 nan 8.240 nan 0.000 0.555 44 E N 2.331 122.185 120.200 -0.577 0.000 2.790 44 E HA 0.416 4.765 4.350 -0.003 0.000 0.256 44 E C 0.177 176.602 176.600 -0.291 0.000 1.246 44 E CA -0.768 55.371 56.400 -0.435 0.000 1.041 44 E CB 1.084 30.564 29.700 -0.367 0.000 1.272 44 E HN 0.740 nan 8.360 nan 0.000 0.603 45 R N 0.511 121.050 120.500 0.065 0.000 2.574 45 R HA 0.192 4.531 4.340 -0.003 0.000 0.288 45 R C -0.975 175.578 176.300 0.421 0.000 1.004 45 R CA -0.304 55.937 56.100 0.235 0.000 0.895 45 R CB 0.763 31.129 30.300 0.111 0.000 1.191 45 R HN 0.550 nan 8.270 nan 0.000 0.444 46 Y N 3.820 124.282 120.300 0.270 0.000 2.917 46 Y HA 0.381 4.929 4.550 -0.003 0.000 0.177 46 Y C 0.388 176.327 175.900 0.066 0.000 0.935 46 Y CA 0.345 58.526 58.100 0.136 0.000 1.653 46 Y CB 0.552 39.016 38.460 0.006 0.000 1.223 46 Y HN 0.457 nan 8.280 nan 0.000 0.443 47 R N 1.646 121.944 120.500 -0.338 0.000 4.609 47 R HA 0.238 4.577 4.340 -0.003 0.000 0.235 47 R C 0.523 176.769 176.300 -0.090 0.000 1.836 47 R CA 0.472 56.389 56.100 -0.305 0.000 1.564 47 R CB -0.946 29.143 30.300 -0.352 0.000 1.382 47 R HN 0.842 nan 8.270 nan 0.000 0.776 48 G N 1.309 110.101 108.800 -0.014 0.000 2.249 48 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.273 48 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.273 48 G C -0.029 174.899 174.900 0.047 0.000 1.036 48 G CA 0.743 45.855 45.100 0.021 0.000 0.824 48 G HN 0.520 nan 8.290 nan 0.000 0.504 49 S N -1.094 114.664 115.700 0.097 0.000 2.548 49 S HA 0.739 5.207 4.470 -0.003 0.000 0.286 49 S C -0.291 174.433 174.600 0.206 0.000 1.098 49 S CA -0.295 57.978 58.200 0.123 0.000 0.930 49 S CB 2.244 65.511 63.200 0.111 0.000 1.070 49 S HN 0.820 nan 8.310 nan 0.000 0.480 50 E N 1.027 121.320 120.200 0.156 0.000 2.319 50 E HA 0.616 4.965 4.350 -0.003 0.000 0.268 50 E C -0.913 175.831 176.600 0.240 0.000 1.050 50 E CA -0.783 55.696 56.400 0.132 0.000 0.878 50 E CB 0.726 30.454 29.700 0.046 0.000 1.066 50 E HN 0.896 nan 8.360 nan 0.000 0.406 51 Y N -1.803 118.524 120.300 0.045 0.000 2.732 51 Y HA 0.448 4.996 4.550 -0.003 0.000 0.342 51 Y C -1.684 174.236 175.900 0.033 0.000 1.203 51 Y CA -0.906 57.221 58.100 0.045 0.000 1.092 51 Y CB 1.018 39.512 38.460 0.057 0.000 1.345 51 Y HN 0.671 nan 8.280 nan 0.000 0.458 52 T N -0.175 114.414 114.554 0.059 0.000 2.886 52 T HA 0.644 4.992 4.350 -0.003 0.000 0.292 52 T C -1.207 173.577 174.700 0.139 0.000 1.012 52 T CA -0.904 61.169 62.100 -0.044 0.000 0.982 52 T CB 1.415 70.261 68.868 -0.038 0.000 1.018 52 T HN 0.782 nan 8.240 nan 0.000 0.451 53 V N 3.293 123.273 119.914 0.111 0.000 2.446 53 V HA 0.181 4.300 4.120 -0.003 0.000 0.276 53 V C 1.480 177.611 176.094 0.063 0.000 1.030 53 V CA 0.074 62.462 62.300 0.147 0.000 1.033 53 V CB 0.492 32.398 31.823 0.138 0.000 0.993 53 V HN 1.130 nan 8.190 nan 0.000 0.477 54 E N 3.598 123.860 120.200 0.102 0.000 2.216 54 E HA 0.131 4.480 4.350 -0.003 0.000 0.192 54 E C -0.151 176.324 176.600 -0.208 0.000 0.973 54 E CA 0.275 56.645 56.400 -0.050 0.000 0.851 54 E CB 0.349 30.081 29.700 0.053 0.000 0.804 54 E HN 0.622 nan 8.360 nan 0.000 0.477 55 F N 1.260 121.299 119.950 0.148 0.000 2.382 55 F HA 0.377 4.903 4.527 -0.003 0.000 0.361 55 F C -0.517 175.335 175.800 0.088 0.000 1.109 55 F CA -0.719 57.371 58.000 0.149 0.000 1.031 55 F CB 1.155 40.240 39.000 0.142 0.000 1.234 55 F HN -0.134 nan 8.300 nan 0.000 0.445 56 L N 2.556 123.887 121.223 0.180 0.000 2.357 56 L HA 0.415 4.753 4.340 -0.003 0.000 0.273 56 L C 0.095 177.035 176.870 0.117 0.000 1.080 56 L CA -1.072 53.834 54.840 0.111 0.000 0.803 56 L CB 1.132 43.218 42.059 0.045 0.000 1.174 56 L HN 0.468 nan 8.230 nan 0.000 0.443 57 Q N 3.283 123.140 119.800 0.095 0.000 2.289 57 Q HA 0.194 4.532 4.340 -0.003 0.000 0.273 57 Q C -1.120 174.922 176.000 0.070 0.000 1.029 57 Q CA 0.629 56.482 55.803 0.083 0.000 0.896 57 Q CB 0.566 29.346 28.738 0.071 0.000 1.182 57 Q HN 0.268 nan 8.270 nan 0.000 0.385 58 K N 3.221 123.659 120.400 0.063 0.000 2.409 58 K HA 0.569 4.887 4.320 -0.003 0.000 0.252 58 K C -0.923 175.695 176.600 0.030 0.000 1.036 58 K CA -0.809 55.502 56.287 0.040 0.000 0.871 58 K CB 1.316 33.844 32.500 0.047 0.000 1.374 58 K HN 0.619 nan 8.250 nan 0.000 0.459 59 L N 0.992 122.220 121.223 0.008 0.000 2.354 59 L HA 0.478 4.816 4.340 -0.003 0.000 0.269 59 L C -0.160 176.715 176.870 0.008 0.000 1.005 59 L CA -0.873 53.971 54.840 0.007 0.000 0.819 59 L CB 2.060 44.113 42.059 -0.010 0.000 1.311 59 L HN 0.403 nan 8.230 nan 0.000 0.423 60 K N 2.327 122.739 120.400 0.020 0.000 2.265 60 K HA 0.571 4.890 4.320 -0.003 0.000 0.267 60 K C -1.528 175.081 176.600 0.015 0.000 0.994 60 K CA -0.482 55.822 56.287 0.028 0.000 0.860 60 K CB 1.712 34.244 32.500 0.053 0.000 1.099 60 K HN 0.362 nan 8.250 nan 0.000 0.448 61 V N 4.356 124.273 119.914 0.005 0.000 2.398 61 V HA 0.295 4.414 4.120 -0.003 0.000 0.286 61 V C -0.578 175.521 176.094 0.009 0.000 1.026 61 V CA -0.679 61.620 62.300 -0.001 0.000 0.868 61 V CB 1.443 33.256 31.823 -0.017 0.000 0.982 61 V HN 0.822 nan 8.190 nan 0.000 0.443 62 E N 4.647 124.855 120.200 0.013 0.000 2.176 62 E HA 0.689 5.038 4.350 -0.003 0.000 0.267 62 E C -1.477 175.130 176.600 0.012 0.000 0.893 62 E CA -0.607 55.805 56.400 0.020 0.000 0.761 62 E CB 2.444 32.159 29.700 0.025 0.000 1.133 62 E HN 0.519 nan 8.360 nan 0.000 0.409 63 I N 1.843 122.420 120.570 0.012 0.000 2.582 63 I HA 0.256 4.425 4.170 -0.003 0.000 0.292 63 I C -0.793 175.331 176.117 0.011 0.000 1.066 63 I CA -0.927 60.378 61.300 0.008 0.000 1.053 63 I CB 2.032 40.033 38.000 0.002 0.000 1.241 63 I HN 0.198 nan 8.210 nan 0.000 0.421 64 V N 6.133 126.052 119.914 0.009 0.000 2.370 64 V HA 0.687 4.806 4.120 -0.003 0.000 0.279 64 V C -0.003 176.095 176.094 0.007 0.000 1.029 64 V CA -0.538 61.768 62.300 0.010 0.000 0.870 64 V CB 1.412 33.241 31.823 0.009 0.000 0.984 64 V HN 0.592 nan 8.190 nan 0.000 0.451 65 V N 1.869 121.787 119.914 0.007 0.000 3.141 65 V HA 0.724 4.842 4.120 -0.003 0.000 0.312 65 V C -0.293 175.804 176.094 0.005 0.000 1.157 65 V CA -1.034 61.269 62.300 0.005 0.000 1.041 65 V CB 2.170 33.995 31.823 0.003 0.000 1.071 65 V HN 0.666 nan 8.190 nan 0.000 0.441 66 E N 1.041 121.244 120.200 0.004 0.000 2.398 66 E HA 0.093 4.441 4.350 -0.003 0.000 0.263 66 E C 0.355 176.957 176.600 0.004 0.000 1.046 66 E CA 0.029 56.432 56.400 0.004 0.000 0.908 66 E CB 0.901 30.603 29.700 0.003 0.000 0.963 66 E HN 0.782 nan 8.360 nan 0.000 0.431 67 D N 1.721 122.124 120.400 0.005 0.000 2.157 67 D HA -0.219 4.420 4.640 -0.003 0.000 0.191 67 D C 1.243 177.545 176.300 0.004 0.000 1.004 67 D CA 1.623 55.627 54.000 0.006 0.000 0.854 67 D CB -0.241 40.562 40.800 0.005 0.000 0.936 67 D HN 0.506 nan 8.370 nan 0.000 0.446 68 N N 0.294 118.996 118.700 0.003 0.000 2.515 68 N HA -0.100 4.639 4.740 -0.003 0.000 0.191 68 N C 0.894 176.405 175.510 0.001 0.000 1.182 68 N CA 0.389 53.440 53.050 0.002 0.000 0.879 68 N CB -0.245 38.242 38.487 0.002 0.000 0.984 68 N HN 0.292 nan 8.380 nan 0.000 0.453 69 Q N -0.603 119.198 119.800 0.001 0.000 2.281 69 Q HA 0.234 4.572 4.340 -0.003 0.000 0.215 69 Q C 1.363 177.362 176.000 -0.001 0.000 0.867 69 Q CA -0.133 55.670 55.803 -0.000 0.000 0.940 69 Q CB 0.658 29.396 28.738 0.000 0.000 1.111 69 Q HN 0.154 nan 8.270 nan 0.000 0.513 70 V N 1.437 121.352 119.914 0.001 0.000 2.261 70 V HA -0.278 3.841 4.120 -0.003 0.000 0.246 70 V C 1.469 177.561 176.094 -0.003 0.000 1.047 70 V CA 2.164 64.464 62.300 0.001 0.000 1.015 70 V CB -0.330 31.496 31.823 0.005 0.000 0.642 70 V HN 0.328 nan 8.190 nan 0.000 0.446 71 D N -0.605 119.793 120.400 -0.003 0.000 2.123 71 D HA -0.195 4.443 4.640 -0.003 0.000 0.196 71 D C 2.063 178.358 176.300 -0.008 0.000 0.992 71 D CA 1.307 55.304 54.000 -0.006 0.000 0.833 71 D CB -0.341 40.457 40.800 -0.004 0.000 0.954 71 D HN 0.262 nan 8.370 nan 0.000 0.455 72 M N 0.560 120.156 119.600 -0.006 0.000 2.086 72 M HA -0.133 4.345 4.480 -0.003 0.000 0.261 72 M C 2.000 178.293 176.300 -0.010 0.000 1.067 72 M CA 1.084 56.380 55.300 -0.007 0.000 1.116 72 M CB -0.248 32.349 32.600 -0.005 0.000 1.348 72 M HN -0.118 nan 8.290 nan 0.000 0.407 73 V N -0.078 119.830 119.914 -0.010 0.000 2.358 73 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 73 V C 2.554 178.636 176.094 -0.019 0.000 1.047 73 V CA 1.369 63.662 62.300 -0.013 0.000 1.035 73 V CB -0.568 31.249 31.823 -0.010 0.000 0.658 73 V HN 0.312 nan 8.190 nan 0.000 0.452 74 V N 0.323 120.225 119.914 -0.020 0.000 2.252 74 V HA -0.312 3.807 4.120 -0.003 0.000 0.249 74 V C 2.309 178.385 176.094 -0.030 0.000 1.056 74 V CA 2.427 64.710 62.300 -0.028 0.000 1.022 74 V CB -0.755 31.053 31.823 -0.026 0.000 0.641 74 V HN 0.565 nan 8.190 nan 0.000 0.445 75 D N -0.360 120.027 120.400 -0.022 0.000 2.123 75 D HA -0.146 4.493 4.640 -0.003 0.000 0.196 75 D C 2.268 178.555 176.300 -0.022 0.000 0.992 75 D CA 1.049 55.037 54.000 -0.021 0.000 0.833 75 D CB -0.246 40.545 40.800 -0.015 0.000 0.954 75 D HN 0.296 nan 8.370 nan 0.000 0.455 76 K N 0.444 120.831 120.400 -0.021 0.000 2.025 76 K HA 0.003 4.322 4.320 -0.003 0.000 0.207 76 K C 2.405 178.988 176.600 -0.028 0.000 1.049 76 K CA 0.332 56.606 56.287 -0.021 0.000 0.933 76 K CB -0.576 31.914 32.500 -0.017 0.000 0.714 76 K HN 0.279 nan 8.250 nan 0.000 0.438 77 I N 0.942 121.491 120.570 -0.034 0.000 2.142 77 I HA -0.283 3.886 4.170 -0.003 0.000 0.240 77 I C 2.349 178.435 176.117 -0.052 0.000 1.078 77 I CA 1.154 62.427 61.300 -0.046 0.000 1.343 77 I CB -0.327 37.643 38.000 -0.051 0.000 1.046 77 I HN 0.035 nan 8.210 nan 0.000 0.405 78 I N 0.896 121.436 120.570 -0.049 0.000 2.118 78 I HA -0.347 3.822 4.170 -0.003 0.000 0.241 78 I C 2.814 178.907 176.117 -0.040 0.000 1.070 78 I CA 1.656 62.926 61.300 -0.049 0.000 1.327 78 I CB -0.542 37.431 38.000 -0.044 0.000 1.034 78 I HN 0.226 nan 8.210 nan 0.000 0.405 79 A N 0.495 123.297 122.820 -0.031 0.000 1.933 79 A HA -0.122 4.197 4.320 -0.003 0.000 0.218 79 A C 2.492 180.061 177.584 -0.024 0.000 1.175 79 A CA 1.828 53.851 52.037 -0.023 0.000 0.628 79 A CB -0.712 18.278 19.000 -0.017 0.000 0.814 79 A HN 0.466 nan 8.150 nan 0.000 0.444 80 A N -0.635 122.166 122.820 -0.031 0.000 1.929 80 A HA 0.327 4.645 4.320 -0.003 0.000 0.216 80 A C 2.325 179.875 177.584 -0.057 0.000 1.176 80 A CA 1.722 53.737 52.037 -0.035 0.000 0.628 80 A CB -0.619 18.359 19.000 -0.037 0.000 0.816 80 A HN 0.988 nan 8.150 nan 0.000 0.444 81 A N 0.062 122.838 122.820 -0.075 0.000 2.095 81 A HA 0.191 4.509 4.320 -0.003 0.000 0.212 81 A C 1.347 178.872 177.584 -0.099 0.000 1.162 81 A CA 0.268 52.236 52.037 -0.115 0.000 0.753 81 A CB -0.241 18.687 19.000 -0.120 0.000 0.840 81 A HN 0.664 nan 8.150 nan 0.000 0.468 82 R N 0.053 120.518 120.500 -0.058 0.000 2.594 82 R HA 0.353 4.692 4.340 -0.003 0.000 0.272 82 R C 0.482 176.777 176.300 -0.008 0.000 1.074 82 R CA 0.819 56.897 56.100 -0.037 0.000 1.105 82 R CB 0.100 30.383 30.300 -0.027 0.000 1.008 82 R HN 0.141 nan 8.270 nan 0.000 0.472 83 T N -2.511 112.049 114.554 0.009 0.000 2.969 83 T HA 0.268 4.617 4.350 -0.003 0.000 0.258 83 T C 1.265 175.981 174.700 0.027 0.000 0.962 83 T CA 0.220 62.346 62.100 0.044 0.000 0.903 83 T CB 0.476 69.400 68.868 0.094 0.000 1.177 83 T HN 0.937 nan 8.240 nan 0.000 0.511 84 G N 1.312 110.118 108.800 0.010 0.000 2.175 84 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.244 84 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.244 84 G C -0.239 174.663 174.900 0.003 0.000 0.982 84 G CA 0.043 45.146 45.100 0.004 0.000 0.641 84 G HN 0.616 nan 8.290 nan 0.000 0.527 85 E N 0.097 120.303 120.200 0.010 0.000 2.214 85 E HA 0.564 4.913 4.350 -0.003 0.000 0.274 85 E C 0.824 177.423 176.600 -0.002 0.000 0.977 85 E CA -0.953 55.450 56.400 0.006 0.000 0.827 85 E CB 1.461 31.171 29.700 0.016 0.000 1.130 85 E HN 0.368 nan 8.360 nan 0.000 0.394 86 I N 0.994 121.558 120.570 -0.011 0.000 2.775 86 I HA 0.009 4.177 4.170 -0.003 0.000 0.290 86 I C 1.394 177.500 176.117 -0.019 0.000 1.203 86 I CA 1.473 62.761 61.300 -0.019 0.000 1.433 86 I CB 0.075 38.058 38.000 -0.028 0.000 1.354 86 I HN 0.855 nan 8.210 nan 0.000 0.579 87 G N 3.827 112.614 108.800 -0.022 0.000 2.184 87 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.206 87 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.206 87 G C 0.573 175.462 174.900 -0.019 0.000 0.995 87 G CA -0.008 45.081 45.100 -0.019 0.000 0.651 87 G HN 0.612 nan 8.290 nan 0.000 0.511 88 D N 0.775 121.159 120.400 -0.026 0.000 2.218 88 D HA 0.359 4.998 4.640 -0.003 0.000 0.204 88 D C 1.815 178.075 176.300 -0.066 0.000 0.976 88 D CA 2.657 56.630 54.000 -0.045 0.000 0.853 88 D CB -0.044 40.730 40.800 -0.043 0.000 0.939 88 D HN 1.683 nan 8.370 nan 0.000 0.481 89 G N -0.766 107.998 108.800 -0.060 0.000 2.466 89 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.316 89 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.316 89 G C -0.924 173.899 174.900 -0.129 0.000 1.270 89 G CA -0.687 44.366 45.100 -0.077 0.000 0.982 89 G HN 0.165 nan 8.290 nan 0.000 0.506 90 K N -1.154 119.115 120.400 -0.219 0.000 2.509 90 K HA 0.776 5.095 4.320 -0.003 0.000 0.266 90 K C -0.770 175.496 176.600 -0.557 0.000 0.987 90 K CA -0.746 55.302 56.287 -0.397 0.000 0.868 90 K CB 2.292 34.470 32.500 -0.537 0.000 1.421 90 K HN 0.528 nan 8.250 nan 0.000 0.444 91 I N 2.148 122.374 120.570 -0.573 0.000 2.465 91 I HA 0.425 4.593 4.170 -0.003 0.000 0.291 91 I C -1.227 174.573 176.117 -0.529 0.000 1.014 91 I CA -0.737 60.286 61.300 -0.461 0.000 1.093 91 I CB 1.061 38.936 38.000 -0.207 0.000 1.267 91 I HN 0.336 nan 8.210 nan 0.000 0.431 92 F N 6.151 126.102 119.950 0.001 0.000 2.482 92 F HA 0.541 5.067 4.527 -0.002 0.000 0.331 92 F C -0.144 175.657 175.800 0.001 0.000 1.115 92 F CA -0.894 57.107 58.000 0.002 0.000 0.955 92 F CB 1.411 40.414 39.000 0.005 0.000 1.136 92 F HN 0.055 nan 8.300 nan 0.000 0.452 93 I N 2.661 123.340 120.570 0.183 0.000 2.378 93 I HA 0.505 4.674 4.170 -0.003 0.000 0.291 93 I C -0.109 176.060 176.117 0.087 0.000 0.992 93 I CA -0.545 60.815 61.300 0.101 0.000 1.154 93 I CB 1.278 39.314 38.000 0.061 0.000 1.315 93 I HN 0.653 nan 8.210 nan 0.000 0.448 94 S N 7.116 122.854 115.700 0.063 0.000 2.588 94 S HA 0.795 5.263 4.470 -0.003 0.000 0.275 94 S C -3.082 171.534 174.600 0.027 0.000 1.130 94 S CA -1.418 56.806 58.200 0.039 0.000 0.855 94 S CB 2.514 65.733 63.200 0.032 0.000 1.116 94 S HN 0.382 nan 8.310 nan 0.000 0.472 95 P HA 0.423 nan 4.420 nan 0.000 0.279 95 P C -1.100 176.207 177.300 0.011 0.000 1.239 95 P CA -0.483 62.624 63.100 0.013 0.000 0.789 95 P CB 0.975 32.680 31.700 0.009 0.000 0.933 96 V N 3.904 123.824 119.914 0.010 0.000 2.378 96 V HA 0.168 4.286 4.120 -0.003 0.000 0.288 96 V C 1.237 177.334 176.094 0.006 0.000 1.016 96 V CA -0.163 62.142 62.300 0.008 0.000 0.840 96 V CB 1.236 33.064 31.823 0.009 0.000 0.994 96 V HN 0.531 nan 8.190 nan 0.000 0.431 97 E N 2.812 123.014 120.200 0.004 0.000 2.318 97 E HA 0.071 4.419 4.350 -0.003 0.000 0.193 97 E C 0.530 177.132 176.600 0.003 0.000 0.998 97 E CA 0.310 56.712 56.400 0.003 0.000 0.859 97 E CB 0.748 30.449 29.700 0.002 0.000 0.812 97 E HN 0.699 nan 8.360 nan 0.000 0.492 98 Q N 0.199 120.001 119.800 0.003 0.000 2.426 98 Q HA 0.360 4.698 4.340 -0.003 0.000 0.278 98 Q C -2.035 173.966 176.000 0.003 0.000 1.007 98 Q CA -0.516 55.288 55.803 0.002 0.000 0.850 98 Q CB 2.373 31.112 28.738 0.002 0.000 1.427 98 Q HN -0.079 nan 8.270 nan 0.000 0.391 99 V N 3.502 123.418 119.914 0.003 0.000 2.656 99 V HA 0.641 4.759 4.120 -0.003 0.000 0.307 99 V C -0.929 175.167 176.094 0.002 0.000 1.051 99 V CA -0.650 61.651 62.300 0.003 0.000 0.893 99 V CB 1.814 33.639 31.823 0.003 0.000 0.999 99 V HN 0.649 nan 8.190 nan 0.000 0.426 100 I N 3.291 123.863 120.570 0.002 0.000 2.533 100 I HA 0.524 4.692 4.170 -0.003 0.000 0.290 100 I C -0.064 176.054 176.117 0.002 0.000 1.056 100 I CA -0.459 60.842 61.300 0.002 0.000 1.057 100 I CB 1.887 39.888 38.000 0.001 0.000 1.240 100 I HN 0.483 nan 8.210 nan 0.000 0.423 101 R N 5.120 125.621 120.500 0.001 0.000 2.234 101 R HA 0.458 4.797 4.340 -0.003 0.000 0.324 101 R C 0.771 177.071 176.300 0.001 0.000 1.054 101 R CA -0.225 55.876 56.100 0.001 0.000 0.912 101 R CB 0.685 30.986 30.300 0.001 0.000 1.030 101 R HN 0.743 nan 8.270 nan 0.000 0.455 102 I N 3.564 124.135 120.570 0.001 0.000 2.315 102 I HA -0.269 3.900 4.170 -0.003 0.000 0.248 102 I C 2.497 178.615 176.117 0.001 0.000 1.117 102 I CA 1.187 62.487 61.300 0.001 0.000 1.404 102 I CB -0.199 37.802 38.000 0.001 0.000 1.071 102 I HN 0.678 nan 8.210 nan 0.000 0.419 103 R N 0.649 121.149 120.500 0.001 0.000 2.096 103 R HA -0.173 4.166 4.340 -0.003 0.000 0.235 103 R C 2.131 178.431 176.300 0.001 0.000 1.127 103 R CA 2.166 58.266 56.100 0.001 0.000 0.968 103 R CB -0.072 30.229 30.300 0.001 0.000 0.861 103 R HN 0.494 nan 8.270 nan 0.000 0.440 104 T N -5.598 108.956 114.554 0.001 0.000 2.999 104 T HA 0.271 4.619 4.350 -0.003 0.000 0.247 104 T C 1.325 176.026 174.700 0.001 0.000 1.012 104 T CA 0.439 62.540 62.100 0.001 0.000 1.048 104 T CB 0.848 69.716 68.868 0.001 0.000 1.020 104 T HN 0.340 nan 8.240 nan 0.000 0.478 105 G N 1.494 110.295 108.800 0.001 0.000 2.157 105 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.248 105 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.248 105 G C -0.191 174.709 174.900 0.001 0.000 0.979 105 G CA 0.120 45.220 45.100 0.001 0.000 0.650 105 G HN 0.689 nan 8.290 nan 0.000 0.529 106 E N 0.821 121.022 120.200 0.001 0.000 2.413 106 E HA 0.364 4.713 4.350 -0.003 0.000 0.263 106 E C 0.509 177.109 176.600 0.001 0.000 1.015 106 E CA 0.484 56.885 56.400 0.001 0.000 0.916 106 E CB 0.423 30.124 29.700 0.001 0.000 0.947 106 E HN 0.378 nan 8.360 nan 0.000 0.440 107 K N 2.894 123.295 120.400 0.001 0.000 2.340 107 K HA 0.321 4.639 4.320 -0.003 0.000 0.244 107 K C 0.033 176.634 176.600 0.002 0.000 0.973 107 K CA -0.972 55.316 56.287 0.001 0.000 0.828 107 K CB 1.399 33.900 32.500 0.001 0.000 1.226 107 K HN 0.470 nan 8.250 nan 0.000 0.437 108 N N 0.129 118.830 118.700 0.002 0.000 1.175 108 N HA -0.246 4.493 4.740 -0.003 0.000 0.114 108 N C 1.138 176.649 175.510 0.002 0.000 0.804 108 N CA 2.022 55.073 53.050 0.002 0.000 0.858 108 N CB -1.378 37.110 38.487 0.002 0.000 1.032 108 N HN 0.761 nan 8.380 nan 0.000 0.617 109 T N 0.855 115.410 114.554 0.002 0.000 2.760 109 T HA -0.184 4.164 4.350 -0.003 0.000 0.269 109 T C 1.333 176.034 174.700 0.002 0.000 1.047 109 T CA 2.116 64.217 62.100 0.002 0.000 1.139 109 T CB -0.287 68.582 68.868 0.002 0.000 0.855 109 T HN 0.377 nan 8.240 nan 0.000 0.471 110 E N 0.294 120.495 120.200 0.002 0.000 2.502 110 E HA 0.306 4.654 4.350 -0.003 0.000 0.194 110 E C 1.727 178.328 176.600 0.002 0.000 1.062 110 E CA 0.225 56.626 56.400 0.001 0.000 0.867 110 E CB -0.063 29.637 29.700 0.001 0.000 0.888 110 E HN 0.507 nan 8.360 nan 0.000 0.510 111 A N -0.327 122.495 122.820 0.002 0.000 2.390 111 A HA 0.317 4.635 4.320 -0.003 0.000 0.232 111 A C 0.610 178.195 177.584 0.002 0.000 1.233 111 A CA -0.141 51.898 52.037 0.002 0.000 0.907 111 A CB 0.639 19.641 19.000 0.002 0.000 0.967 111 A HN 0.131 nan 8.150 nan 0.000 0.512 112 V N 0.000 119.915 119.914 0.002 0.000 2.409 112 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 112 V CA 0.000 62.301 62.300 0.002 0.000 1.235 112 V CB 0.000 31.825 31.823 0.003 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556