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 1yzk_1_A DATA FIRST_RESID 8 DATA SEQUENCE YDYLFKVVLI GDSGVGKSNL LSRFTRNEFN LESKSTIGVE FATRSIQVDG DATA SEQUENCE KTIKAQIWDT AGQERYRAIT SAYYRGAVGA LLVYDIAKHL TYENVERWLK DATA SEQUENCE ELRDHADSNI VIMLVGNKSD LRHLRAVPTD EARAFAEKNG LSFIETSALD DATA SEQUENCE STNVEAAFQT ILTEIYRI 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.835 175.900 -0.109 0.000 1.272 8 Y CA 0.000 58.061 58.100 -0.065 0.000 1.940 8 Y CB 0.000 38.429 38.460 -0.052 0.000 1.050 9 D N 0.448 120.891 120.400 0.070 0.000 2.262 9 D HA 0.088 4.721 4.640 -0.013 0.000 0.212 9 D C -0.628 175.424 176.300 -0.413 0.000 0.964 9 D CA 1.508 55.390 54.000 -0.196 0.000 0.875 9 D CB 0.504 41.233 40.800 -0.118 0.000 0.996 9 D HN 0.482 nan 8.370 nan 0.000 0.497 10 Y N -0.315 120.088 120.300 0.171 0.000 2.534 10 Y HA 0.412 4.954 4.550 -0.013 0.000 0.345 10 Y C -0.766 175.065 175.900 -0.114 0.000 1.031 10 Y CA -1.159 56.970 58.100 0.048 0.000 1.022 10 Y CB 2.062 40.407 38.460 -0.191 0.000 1.292 10 Y HN -0.276 nan 8.280 nan 0.000 0.459 11 L N 3.887 125.175 121.223 0.108 0.000 2.298 11 L HA 0.582 4.914 4.340 -0.013 0.000 0.284 11 L C -1.784 175.218 176.870 0.221 0.000 1.013 11 L CA -0.306 54.489 54.840 -0.074 0.000 0.824 11 L CB 0.076 42.085 42.059 -0.083 0.000 1.221 11 L HN 0.537 nan 8.230 nan 0.000 0.418 12 F N 4.676 124.661 119.950 0.057 0.000 2.426 12 F HA 0.394 4.913 4.527 -0.013 0.000 0.348 12 F C 0.324 176.154 175.800 0.049 0.000 1.124 12 F CA -1.154 56.884 58.000 0.062 0.000 1.008 12 F CB 1.582 40.630 39.000 0.080 0.000 1.139 12 F HN 0.415 nan 8.300 nan 0.000 0.452 13 K N 3.926 124.437 120.400 0.186 0.000 2.297 13 K HA 0.517 4.830 4.320 -0.013 0.000 0.286 13 K C -1.377 175.249 176.600 0.043 0.000 1.053 13 K CA -0.280 56.054 56.287 0.079 0.000 0.940 13 K CB 1.110 33.545 32.500 -0.109 0.000 1.019 13 K HN 0.471 nan 8.250 nan 0.000 0.475 14 V N 5.583 125.565 119.914 0.112 0.000 2.588 14 V HA 0.280 4.392 4.120 -0.013 0.000 0.304 14 V C -0.470 175.680 176.094 0.094 0.000 1.042 14 V CA -0.996 61.356 62.300 0.086 0.000 0.877 14 V CB 1.628 33.540 31.823 0.150 0.000 0.996 14 V HN 0.674 nan 8.190 nan 0.000 0.425 15 V N 3.558 123.476 119.914 0.007 0.000 2.612 15 V HA 0.701 4.813 4.120 -0.013 0.000 0.301 15 V C -0.427 175.730 176.094 0.106 0.000 1.046 15 V CA -0.757 61.548 62.300 0.010 0.000 0.946 15 V CB 1.595 33.294 31.823 -0.206 0.000 1.003 15 V HN 0.655 nan 8.190 nan 0.000 0.459 16 L N 5.572 126.904 121.223 0.181 0.000 2.275 16 L HA 0.696 5.028 4.340 -0.013 0.000 0.288 16 L C -0.049 176.858 176.870 0.062 0.000 1.046 16 L CA -0.291 54.610 54.840 0.102 0.000 0.805 16 L CB 1.284 43.416 42.059 0.122 0.000 1.193 16 L HN 0.823 nan 8.230 nan 0.000 0.426 17 I N -0.149 120.346 120.570 -0.126 0.000 3.074 17 I HA 1.067 5.229 4.170 -0.013 0.000 0.310 17 I C -0.111 175.522 176.117 -0.806 0.000 1.153 17 I CA -0.767 60.248 61.300 -0.476 0.000 0.993 17 I CB 2.479 40.248 38.000 -0.385 0.000 1.237 17 I HN 0.607 nan 8.210 nan 0.000 0.443 18 G N 1.578 109.414 108.800 -1.607 0.000 2.326 18 G HA2 0.091 4.043 3.960 -0.013 0.000 0.413 18 G HA3 0.091 4.043 3.960 -0.013 0.000 0.413 18 G C -1.785 172.923 174.900 -0.321 0.000 1.444 18 G CA -0.954 43.502 45.100 -1.072 0.000 1.002 18 G HN 0.797 nan 8.290 nan 0.000 0.649 19 D N 0.345 120.859 120.400 0.189 0.000 2.390 19 D HA 0.405 5.037 4.640 -0.013 0.000 0.236 19 D C 1.189 177.586 176.300 0.161 0.000 1.189 19 D CA 0.594 54.794 54.000 0.333 0.000 0.887 19 D CB 0.600 41.571 40.800 0.286 0.000 1.198 19 D HN 0.476 nan 8.370 nan 0.000 0.444 20 S N 0.196 115.990 115.700 0.156 0.000 2.546 20 S HA 0.375 4.837 4.470 -0.013 0.000 0.290 20 S C 1.438 176.083 174.600 0.074 0.000 1.290 20 S CA 0.350 58.606 58.200 0.093 0.000 1.069 20 S CB 0.719 63.968 63.200 0.081 0.000 0.846 20 S HN 0.716 nan 8.310 nan 0.000 0.495 21 G N 0.873 109.704 108.800 0.051 0.000 2.194 21 G HA2 -0.317 3.635 3.960 -0.013 0.000 0.236 21 G HA3 -0.317 3.635 3.960 -0.013 0.000 0.236 21 G C 0.791 175.718 174.900 0.046 0.000 0.987 21 G CA 0.259 45.386 45.100 0.045 0.000 0.635 21 G HN 1.354 nan 8.290 nan 0.000 0.520 22 V N -1.772 118.169 119.914 0.044 0.000 2.809 22 V HA 0.500 4.612 4.120 -0.013 0.000 0.256 22 V C 1.914 178.020 176.094 0.020 0.000 1.080 22 V CA 1.981 64.302 62.300 0.034 0.000 1.102 22 V CB -0.203 31.637 31.823 0.028 0.000 0.705 22 V HN 2.298 nan 8.190 nan 0.000 0.475 23 G N -0.137 108.680 108.800 0.028 0.000 2.147 23 G HA2 -0.182 3.771 3.960 -0.013 0.000 0.128 23 G HA3 -0.182 3.771 3.960 -0.013 0.000 0.128 23 G C 0.520 175.452 174.900 0.054 0.000 1.026 23 G CA 0.229 45.361 45.100 0.053 0.000 0.693 23 G HN 0.457 nan 8.290 nan 0.000 0.499 24 K N 0.554 120.971 120.400 0.029 0.000 2.032 24 K HA -0.065 4.248 4.320 -0.013 0.000 0.209 24 K C 2.573 179.222 176.600 0.082 0.000 1.048 24 K CA 1.802 58.114 56.287 0.041 0.000 0.927 24 K CB -0.234 32.273 32.500 0.012 0.000 0.712 24 K HN 0.298 nan 8.250 nan 0.000 0.441 25 S N 1.126 116.860 115.700 0.056 0.000 2.402 25 S HA -0.096 4.366 4.470 -0.013 0.000 0.229 25 S C 1.535 176.170 174.600 0.059 0.000 1.021 25 S CA 1.377 59.607 58.200 0.050 0.000 0.974 25 S CB -0.261 62.945 63.200 0.011 0.000 0.800 25 S HN 0.334 nan 8.310 nan 0.000 0.484 26 N N 0.936 119.675 118.700 0.065 0.000 2.354 26 N HA 0.175 4.907 4.740 -0.013 0.000 0.179 26 N C 1.491 177.133 175.510 0.220 0.000 1.021 26 N CA 0.367 53.491 53.050 0.124 0.000 0.887 26 N CB -0.149 38.416 38.487 0.130 0.000 0.974 26 N HN 0.252 nan 8.380 nan 0.000 0.437 27 L N 0.009 121.355 121.223 0.205 0.000 2.046 27 L HA -0.124 4.209 4.340 -0.013 0.000 0.208 27 L C 2.077 179.139 176.870 0.320 0.000 1.077 27 L CA 0.616 55.618 54.840 0.270 0.000 0.747 27 L CB -0.322 41.876 42.059 0.231 0.000 0.896 27 L HN 0.261 nan 8.230 nan 0.000 0.432 28 L N -0.164 121.211 121.223 0.252 0.000 1.994 28 L HA -0.204 4.128 4.340 -0.013 0.000 0.208 28 L C 2.800 179.735 176.870 0.108 0.000 1.071 28 L CA 2.330 57.287 54.840 0.194 0.000 0.745 28 L CB -0.694 41.459 42.059 0.155 0.000 0.892 28 L HN 0.367 nan 8.230 nan 0.000 0.431 29 S N -0.904 114.849 115.700 0.090 0.000 2.383 29 S HA -0.227 4.236 4.470 -0.013 0.000 0.227 29 S C 2.183 176.820 174.600 0.062 0.000 1.026 29 S CA 0.940 59.169 58.200 0.048 0.000 0.981 29 S CB -0.609 62.610 63.200 0.032 0.000 0.818 29 S HN 0.460 nan 8.310 nan 0.000 0.472 30 R N 1.057 121.636 120.500 0.132 0.000 2.073 30 R HA 0.042 4.374 4.340 -0.013 0.000 0.234 30 R C 1.893 178.243 176.300 0.084 0.000 1.134 30 R CA 1.623 57.802 56.100 0.131 0.000 0.952 30 R CB -1.332 29.078 30.300 0.184 0.000 0.850 30 R HN 0.496 nan 8.270 nan 0.000 0.433 31 F N 0.599 120.483 119.950 -0.110 0.000 2.128 31 F HA -0.083 4.435 4.527 -0.014 0.000 0.295 31 F C 2.079 177.731 175.800 -0.247 0.000 1.100 31 F CA 2.157 59.986 58.000 -0.285 0.000 1.260 31 F CB -0.740 37.753 39.000 -0.845 0.000 1.009 31 F HN 0.234 nan 8.300 nan 0.000 0.476 32 T N -2.315 112.044 114.554 -0.326 0.000 3.035 32 T HA 0.099 4.442 4.350 -0.013 0.000 0.259 32 T C 1.704 176.259 174.700 -0.242 0.000 1.078 32 T CA 0.590 62.466 62.100 -0.374 0.000 1.132 32 T CB -0.169 68.588 68.868 -0.186 0.000 0.900 32 T HN 0.344 nan 8.240 nan 0.000 0.480 33 R N 0.602 121.014 120.500 -0.147 0.000 2.531 33 R HA 0.360 4.692 4.340 -0.013 0.000 0.316 33 R C 0.451 176.712 176.300 -0.065 0.000 0.955 33 R CA 0.059 56.100 56.100 -0.098 0.000 1.120 33 R CB -0.028 30.233 30.300 -0.065 0.000 1.361 33 R HN 0.442 nan 8.270 nan 0.000 0.534 34 N N 1.117 119.783 118.700 -0.057 0.000 2.735 34 N HA -0.218 4.515 4.740 -0.013 0.000 0.248 34 N C -0.966 174.560 175.510 0.027 0.000 1.083 34 N CA 0.823 53.864 53.050 -0.014 0.000 0.703 34 N CB -0.326 38.143 38.487 -0.031 0.000 1.005 34 N HN 0.544 nan 8.380 nan 0.000 0.550 35 E N 0.302 120.531 120.200 0.048 0.000 2.227 35 E HA 0.705 5.048 4.350 -0.013 0.000 0.268 35 E C -1.428 175.276 176.600 0.173 0.000 0.907 35 E CA -0.377 56.070 56.400 0.079 0.000 0.786 35 E CB 1.543 31.259 29.700 0.027 0.000 1.191 35 E HN 0.350 nan 8.360 nan 0.000 0.411 36 F N 1.312 121.262 119.950 -0.000 0.000 2.601 36 F HA 0.590 5.113 4.527 -0.007 0.000 0.309 36 F C -0.728 175.075 175.800 0.004 0.000 1.089 36 F CA -0.907 57.098 58.000 0.007 0.000 0.940 36 F CB 2.266 41.273 39.000 0.011 0.000 1.273 36 F HN 0.566 nan 8.300 nan 0.000 0.450 37 N N 5.924 124.148 118.700 -0.794 0.000 2.480 37 N HA 0.313 5.045 4.740 -0.013 0.000 0.289 37 N C -0.017 175.070 175.510 -0.705 0.000 1.073 37 N CA -0.511 52.237 53.050 -0.503 0.000 0.885 37 N CB 1.431 39.749 38.487 -0.282 0.000 1.421 37 N HN 0.794 nan 8.380 nan 0.000 0.503 38 L N 1.721 122.722 121.223 -0.370 0.000 2.201 38 L HA 0.008 4.341 4.340 -0.013 0.000 0.212 38 L C 0.960 177.750 176.870 -0.133 0.000 1.105 38 L CA 0.911 55.642 54.840 -0.182 0.000 0.775 38 L CB 0.042 42.117 42.059 0.028 0.000 0.913 38 L HN 0.566 nan 8.230 nan 0.000 0.440 39 E N 0.284 120.409 120.200 -0.126 0.000 2.405 39 E HA 0.105 4.448 4.350 -0.013 0.000 0.214 39 E C 0.282 176.827 176.600 -0.091 0.000 1.101 39 E CA -0.062 56.290 56.400 -0.080 0.000 1.254 39 E CB 0.241 29.910 29.700 -0.052 0.000 1.240 39 E HN 0.286 nan 8.360 nan 0.000 0.439 40 S N -0.306 115.317 115.700 -0.130 0.000 2.580 40 S HA 0.543 5.006 4.470 -0.013 0.000 0.274 40 S C 0.448 175.009 174.600 -0.066 0.000 1.329 40 S CA -0.687 57.447 58.200 -0.110 0.000 1.036 40 S CB 1.471 64.582 63.200 -0.147 0.000 0.919 40 S HN 0.231 nan 8.310 nan 0.000 0.515 41 K N 1.347 121.719 120.400 -0.048 0.000 2.139 41 K HA 0.668 4.980 4.320 -0.013 0.000 0.243 41 K C 0.349 176.938 176.600 -0.018 0.000 0.983 41 K CA -0.659 55.612 56.287 -0.027 0.000 0.890 41 K CB 0.727 33.214 32.500 -0.022 0.000 1.090 41 K HN 0.829 nan 8.250 nan 0.000 0.445 42 S N 1.002 116.700 115.700 -0.004 0.000 2.552 42 S HA 0.119 4.581 4.470 -0.013 0.000 0.289 42 S C 0.223 174.824 174.600 0.002 0.000 1.304 42 S CA -0.014 58.190 58.200 0.006 0.000 1.063 42 S CB -0.287 62.923 63.200 0.018 0.000 0.848 42 S HN 0.627 nan 8.310 nan 0.000 0.499 43 T N 5.844 120.401 114.554 0.005 0.000 2.916 43 T HA 0.222 4.564 4.350 -0.013 0.000 0.303 43 T C 0.249 174.952 174.700 0.005 0.000 1.025 43 T CA 0.169 62.271 62.100 0.003 0.000 1.142 43 T CB -0.028 68.846 68.868 0.010 0.000 0.947 43 T HN 0.495 nan 8.240 nan 0.000 0.544 44 I N 3.171 123.740 120.570 -0.000 0.000 2.331 44 I HA 0.447 4.609 4.170 -0.013 0.000 0.292 44 I C 1.349 177.470 176.117 0.006 0.000 0.998 44 I CA -0.009 61.292 61.300 0.003 0.000 1.267 44 I CB 0.659 38.656 38.000 -0.005 0.000 1.386 44 I HN 0.927 nan 8.210 nan 0.000 0.476 45 G N 5.397 114.206 108.800 0.016 0.000 2.583 45 G HA2 -0.225 3.728 3.960 -0.013 0.000 0.292 45 G HA3 -0.225 3.728 3.960 -0.013 0.000 0.292 45 G C -0.325 174.603 174.900 0.048 0.000 1.203 45 G CA -0.161 44.958 45.100 0.030 0.000 0.987 45 G HN 0.534 nan 8.290 nan 0.000 0.554 46 V N 1.316 121.278 119.914 0.079 0.000 2.656 46 V HA 0.689 4.801 4.120 -0.013 0.000 0.307 46 V C -0.120 176.005 176.094 0.052 0.000 1.051 46 V CA -0.498 61.893 62.300 0.151 0.000 0.893 46 V CB 1.730 33.747 31.823 0.322 0.000 0.999 46 V HN 0.791 nan 8.190 nan 0.000 0.426 47 E N 3.509 123.733 120.200 0.040 0.000 2.312 47 E HA 0.774 5.116 4.350 -0.013 0.000 0.267 47 E C -1.587 174.925 176.600 -0.147 0.000 0.894 47 E CA -0.592 55.730 56.400 -0.129 0.000 0.773 47 E CB 3.103 32.745 29.700 -0.096 0.000 1.241 47 E HN 0.578 nan 8.360 nan 0.000 0.432 48 F N -0.901 118.804 119.950 -0.407 0.000 2.645 48 F HA 0.896 5.418 4.527 -0.008 0.000 0.310 48 F C -1.347 174.293 175.800 -0.267 0.000 1.102 48 F CA -1.014 56.704 58.000 -0.469 0.000 0.952 48 F CB 1.293 39.626 39.000 -1.112 0.000 1.326 48 F HN 0.544 nan 8.300 nan 0.000 0.456 49 A N 0.692 123.552 122.820 0.066 0.000 2.609 49 A HA 0.871 5.183 4.320 -0.013 0.000 0.291 49 A C -0.935 176.703 177.584 0.089 0.000 1.096 49 A CA -0.302 51.745 52.037 0.017 0.000 0.684 49 A CB 1.439 20.416 19.000 -0.038 0.000 1.282 49 A HN 1.382 nan 8.150 nan 0.000 0.412 50 T N -1.010 113.562 114.554 0.030 0.000 2.924 50 T HA 0.860 5.202 4.350 -0.013 0.000 0.291 50 T C -0.476 174.179 174.700 -0.075 0.000 1.045 50 T CA -0.788 61.323 62.100 0.019 0.000 1.015 50 T CB 1.834 70.711 68.868 0.015 0.000 1.103 50 T HN 1.046 nan 8.240 nan 0.000 0.496 51 R N 0.611 121.060 120.500 -0.086 0.000 2.561 51 R HA 0.521 4.854 4.340 -0.013 0.000 0.266 51 R C -1.474 174.763 176.300 -0.105 0.000 1.091 51 R CA -0.455 55.526 56.100 -0.198 0.000 0.927 51 R CB 1.961 31.934 30.300 -0.545 0.000 1.240 51 R HN 0.772 nan 8.270 nan 0.000 0.449 52 S N 4.276 119.916 115.700 -0.099 0.000 2.525 52 S HA 0.579 5.042 4.470 -0.013 0.000 0.278 52 S C -0.126 174.453 174.600 -0.035 0.000 1.234 52 S CA -0.602 57.568 58.200 -0.049 0.000 1.058 52 S CB 0.665 63.851 63.200 -0.023 0.000 0.983 52 S HN 0.471 nan 8.310 nan 0.000 0.495 53 I N -0.530 120.046 120.570 0.010 0.000 2.994 53 I HA 0.551 4.713 4.170 -0.013 0.000 0.306 53 I C -1.062 175.061 176.117 0.010 0.000 1.195 53 I CA -1.181 60.138 61.300 0.032 0.000 1.001 53 I CB 1.511 39.586 38.000 0.126 0.000 1.244 53 I HN 0.207 nan 8.210 nan 0.000 0.437 54 Q N 2.703 122.506 119.800 0.005 0.000 2.267 54 Q HA 0.570 4.902 4.340 -0.013 0.000 0.255 54 Q C -1.017 174.958 176.000 -0.041 0.000 0.923 54 Q CA -0.509 55.280 55.803 -0.023 0.000 0.925 54 Q CB 2.326 31.054 28.738 -0.016 0.000 1.195 54 Q HN 0.595 nan 8.270 nan 0.000 0.417 55 V N 3.243 123.087 119.914 -0.117 0.000 2.488 55 V HA 0.109 4.221 4.120 -0.013 0.000 0.293 55 V C -0.707 175.192 176.094 -0.325 0.000 1.027 55 V CA -0.807 61.383 62.300 -0.184 0.000 0.862 55 V CB 1.730 33.430 31.823 -0.206 0.000 1.008 55 V HN 0.792 nan 8.190 nan 0.000 0.428 56 D N 4.245 124.537 120.400 -0.180 0.000 2.686 56 D HA -0.182 4.450 4.640 -0.013 0.000 0.235 56 D C 1.362 177.603 176.300 -0.099 0.000 1.160 56 D CA 1.937 55.864 54.000 -0.121 0.000 0.645 56 D CB -1.094 39.652 40.800 -0.090 0.000 1.039 56 D HN 1.466 nan 8.370 nan 0.000 0.423 57 G N -1.468 107.291 108.800 -0.070 0.000 2.184 57 G HA2 -0.359 3.594 3.960 -0.013 0.000 0.264 57 G HA3 -0.359 3.594 3.960 -0.013 0.000 0.264 57 G C 0.334 175.216 174.900 -0.030 0.000 0.975 57 G CA 0.743 45.825 45.100 -0.029 0.000 0.642 57 G HN 0.402 nan 8.290 nan 0.000 0.536 58 K N 0.411 120.758 120.400 -0.089 0.000 2.208 58 K HA 0.617 4.930 4.320 -0.013 0.000 0.247 58 K C -0.209 176.365 176.600 -0.044 0.000 0.953 58 K CA -0.443 55.822 56.287 -0.036 0.000 0.837 58 K CB 1.475 33.971 32.500 -0.008 0.000 1.131 58 K HN 0.059 nan 8.250 nan 0.000 0.431 59 T N 2.811 117.372 114.554 0.012 0.000 2.727 59 T HA 0.355 4.697 4.350 -0.013 0.000 0.298 59 T C 0.217 174.934 174.700 0.030 0.000 0.942 59 T CA -0.501 61.610 62.100 0.019 0.000 0.997 59 T CB 0.138 69.033 68.868 0.045 0.000 0.917 59 T HN 0.171 nan 8.240 nan 0.000 0.487 60 I N 3.688 124.232 120.570 -0.044 0.000 2.330 60 I HA 0.316 4.478 4.170 -0.013 0.000 0.289 60 I C 0.469 176.515 176.117 -0.119 0.000 1.001 60 I CA -0.938 60.274 61.300 -0.147 0.000 1.193 60 I CB 1.175 39.031 38.000 -0.239 0.000 1.345 60 I HN 0.532 nan 8.210 nan 0.000 0.461 61 K N 5.601 125.867 120.400 -0.224 0.000 2.292 61 K HA 0.492 4.804 4.320 -0.013 0.000 0.290 61 K C -0.150 176.363 176.600 -0.146 0.000 1.083 61 K CA -0.306 55.815 56.287 -0.277 0.000 0.918 61 K CB 0.563 32.628 32.500 -0.725 0.000 1.089 61 K HN 0.759 nan 8.250 nan 0.000 0.473 62 A N 4.783 127.612 122.820 0.014 0.000 2.269 62 A HA 0.137 4.449 4.320 -0.013 0.000 0.302 62 A C -0.550 177.127 177.584 0.156 0.000 1.266 62 A CA -0.449 51.684 52.037 0.160 0.000 0.894 62 A CB 0.532 19.720 19.000 0.312 0.000 1.147 62 A HN 0.821 nan 8.150 nan 0.000 0.537 63 Q N 3.314 123.221 119.800 0.178 0.000 2.400 63 Q HA 0.417 4.750 4.340 -0.013 0.000 0.255 63 Q C -1.205 174.997 176.000 0.335 0.000 1.008 63 Q CA -0.533 55.394 55.803 0.208 0.000 0.841 63 Q CB 0.516 29.353 28.738 0.166 0.000 1.220 63 Q HN 0.643 nan 8.270 nan 0.000 0.474 64 I N 3.998 124.759 120.570 0.319 0.000 2.321 64 I HA 0.295 4.457 4.170 -0.013 0.000 0.291 64 I C -0.454 175.880 176.117 0.363 0.000 0.998 64 I CA -0.502 61.019 61.300 0.369 0.000 1.227 64 I CB 0.124 38.334 38.000 0.351 0.000 1.368 64 I HN 0.603 nan 8.210 nan 0.000 0.466 65 W N 4.631 125.991 121.300 0.099 0.000 2.516 65 W HA 0.514 5.169 4.660 -0.009 0.000 0.343 65 W C 0.010 176.648 176.519 0.199 0.000 1.094 65 W CA -0.075 57.334 57.345 0.108 0.000 1.250 65 W CB 0.905 30.247 29.460 -0.197 0.000 1.308 65 W HN 0.388 nan 8.180 nan 0.000 0.588 66 D N 0.224 120.910 120.400 0.477 0.000 2.837 66 D HA 0.565 5.197 4.640 -0.013 0.000 0.220 66 D C -1.249 175.222 176.300 0.286 0.000 1.236 66 D CA -0.180 54.024 54.000 0.340 0.000 0.838 66 D CB 2.083 42.993 40.800 0.184 0.000 1.647 66 D HN 0.200 nan 8.370 nan 0.000 0.486 67 T N 0.556 115.184 114.554 0.122 0.000 2.749 67 T HA 0.689 5.032 4.350 -0.013 0.000 0.310 67 T C -1.324 173.355 174.700 -0.036 0.000 1.496 67 T CA -0.152 61.938 62.100 -0.017 0.000 1.006 67 T CB 0.868 69.585 68.868 -0.252 0.000 1.457 67 T HN 0.562 nan 8.240 nan 0.000 0.497 68 A N 0.739 123.545 122.820 -0.023 0.000 2.462 68 A HA 0.544 4.856 4.320 -0.013 0.000 0.243 68 A C 1.561 179.175 177.584 0.050 0.000 1.076 68 A CA 0.487 52.533 52.037 0.015 0.000 0.773 68 A CB -0.130 18.886 19.000 0.026 0.000 1.010 68 A HN 1.118 nan 8.150 nan 0.000 0.493 69 G N 0.496 109.353 108.800 0.096 0.000 2.443 69 G HA2 -0.056 3.896 3.960 -0.013 0.000 0.219 69 G HA3 -0.056 3.896 3.960 -0.013 0.000 0.219 69 G C 0.846 175.917 174.900 0.286 0.000 1.131 69 G CA 0.770 46.017 45.100 0.245 0.000 0.775 69 G HN 0.848 nan 8.290 nan 0.000 0.547 70 Q N 0.478 120.364 119.800 0.144 0.000 2.313 70 Q HA 0.232 4.564 4.340 -0.013 0.000 0.266 70 Q C -0.238 175.790 176.000 0.048 0.000 0.989 70 Q CA 0.209 56.062 55.803 0.082 0.000 0.890 70 Q CB 0.374 29.143 28.738 0.052 0.000 1.200 70 Q HN 0.365 nan 8.270 nan 0.000 0.396 71 E N 3.560 123.754 120.200 -0.010 0.000 3.105 71 E HA 0.060 4.403 4.350 -0.013 0.000 0.198 71 E C 0.497 177.041 176.600 -0.094 0.000 0.976 71 E CA -0.154 56.223 56.400 -0.039 0.000 1.219 71 E CB 0.609 30.270 29.700 -0.064 0.000 1.081 71 E HN 0.597 nan 8.360 nan 0.000 0.464 72 R N 0.177 120.587 120.500 -0.150 0.000 2.064 72 R HA -0.126 4.206 4.340 -0.013 0.000 0.228 72 R C 1.117 177.209 176.300 -0.345 0.000 1.144 72 R CA 1.855 57.761 56.100 -0.323 0.000 0.932 72 R CB 0.014 29.997 30.300 -0.528 0.000 0.833 72 R HN 0.211 nan 8.270 nan 0.000 0.429 73 Y N -0.646 119.652 120.300 -0.004 0.000 2.510 73 Y HA 0.279 4.821 4.550 -0.013 0.000 0.273 73 Y C 0.320 176.219 175.900 -0.001 0.000 1.119 73 Y CA -0.199 57.900 58.100 -0.002 0.000 1.286 73 Y CB 0.608 39.069 38.460 0.001 0.000 1.061 73 Y HN -0.218 nan 8.280 nan 0.000 0.542 74 R N 0.874 121.441 120.500 0.111 0.000 2.473 74 R HA 0.585 4.917 4.340 -0.013 0.000 0.303 74 R C -0.972 175.339 176.300 0.018 0.000 1.002 74 R CA -0.539 55.600 56.100 0.066 0.000 0.884 74 R CB 1.430 31.772 30.300 0.069 0.000 1.173 74 R HN 0.032 nan 8.270 nan 0.000 0.464 75 A N 4.314 127.136 122.820 0.003 0.000 2.306 75 A HA 0.543 4.855 4.320 -0.013 0.000 0.314 75 A C 0.391 177.948 177.584 -0.046 0.000 1.164 75 A CA -0.657 51.366 52.037 -0.024 0.000 0.822 75 A CB 0.490 19.477 19.000 -0.022 0.000 1.130 75 A HN 0.718 nan 8.150 nan 0.000 0.496 76 I N 2.428 122.962 120.570 -0.061 0.000 2.598 76 I HA 0.120 4.283 4.170 -0.013 0.000 0.284 76 I C 1.331 177.359 176.117 -0.148 0.000 1.140 76 I CA 0.261 61.502 61.300 -0.099 0.000 1.420 76 I CB 0.754 38.692 38.000 -0.103 0.000 1.387 76 I HN 0.831 nan 8.210 nan 0.000 0.553 77 T N 1.029 115.529 114.554 -0.090 0.000 2.897 77 T HA 0.214 4.556 4.350 -0.013 0.000 0.278 77 T C 1.097 175.829 174.700 0.053 0.000 0.981 77 T CA -0.770 61.265 62.100 -0.110 0.000 0.973 77 T CB 1.488 70.365 68.868 0.014 0.000 1.092 77 T HN 0.495 nan 8.240 nan 0.000 0.543 78 S N 0.327 116.124 115.700 0.160 0.000 2.419 78 S HA -0.050 4.412 4.470 -0.013 0.000 0.235 78 S C 2.393 177.115 174.600 0.203 0.000 1.019 78 S CA 0.966 59.355 58.200 0.315 0.000 0.982 78 S CB -0.985 62.390 63.200 0.292 0.000 0.789 78 S HN 0.862 nan 8.310 nan 0.000 0.490 79 A N 0.502 123.398 122.820 0.127 0.000 1.940 79 A HA -0.153 4.159 4.320 -0.013 0.000 0.219 79 A C 1.890 179.470 177.584 -0.007 0.000 1.176 79 A CA 1.554 53.627 52.037 0.062 0.000 0.631 79 A CB -0.901 18.148 19.000 0.081 0.000 0.814 79 A HN 0.597 nan 8.150 nan 0.000 0.446 80 Y N -0.731 119.498 120.300 -0.117 0.000 2.181 80 Y HA -0.260 4.282 4.550 -0.013 0.000 0.288 80 Y C 1.916 177.533 175.900 -0.471 0.000 1.146 80 Y CA 1.973 59.903 58.100 -0.283 0.000 1.164 80 Y CB -0.447 37.818 38.460 -0.325 0.000 0.982 80 Y HN 0.409 nan 8.280 nan 0.000 0.515 81 Y N 0.044 120.256 120.300 -0.147 0.000 2.544 81 Y HA 0.083 4.627 4.550 -0.011 0.000 0.286 81 Y C 1.271 177.001 175.900 -0.283 0.000 1.141 81 Y CA 0.295 58.255 58.100 -0.232 0.000 1.299 81 Y CB -0.234 38.221 38.460 -0.009 0.000 1.030 81 Y HN -0.160 nan 8.280 nan 0.000 0.543 82 R N 0.621 121.036 120.500 -0.143 0.000 2.484 82 R HA 0.179 4.512 4.340 -0.013 0.000 0.293 82 R C 1.188 177.357 176.300 -0.218 0.000 1.023 82 R CA 1.180 57.204 56.100 -0.126 0.000 1.037 82 R CB -0.162 30.082 30.300 -0.094 0.000 0.951 82 R HN 0.539 nan 8.270 nan 0.000 0.418 83 G N 2.140 110.858 108.800 -0.136 0.000 2.205 83 G HA2 -0.333 3.619 3.960 -0.013 0.000 0.261 83 G HA3 -0.333 3.619 3.960 -0.013 0.000 0.261 83 G C 0.096 174.907 174.900 -0.148 0.000 0.980 83 G CA 0.088 45.110 45.100 -0.131 0.000 0.632 83 G HN 0.919 nan 8.290 nan 0.000 0.533 84 A N 0.252 122.963 122.820 -0.182 0.000 2.454 84 A HA 0.646 4.958 4.320 -0.013 0.000 0.260 84 A C 1.554 179.076 177.584 -0.103 0.000 1.106 84 A CA 0.696 52.635 52.037 -0.163 0.000 0.780 84 A CB 0.754 19.657 19.000 -0.161 0.000 1.044 84 A HN 1.579 nan 8.150 nan 0.000 0.498 85 V N 0.974 120.821 119.914 -0.112 0.000 3.660 85 V HA 0.531 4.644 4.120 -0.013 0.000 0.276 85 V C 0.791 176.799 176.094 -0.143 0.000 1.317 85 V CA 0.576 62.780 62.300 -0.161 0.000 1.097 85 V CB -0.651 30.995 31.823 -0.295 0.000 0.863 85 V HN 1.085 nan 8.190 nan 0.000 0.438 86 G N -0.611 108.138 108.800 -0.085 0.000 2.660 86 G HA2 0.781 4.734 3.960 -0.013 0.000 0.294 86 G HA3 0.781 4.734 3.960 -0.013 0.000 0.294 86 G C -1.350 173.540 174.900 -0.015 0.000 1.369 86 G CA -0.297 44.770 45.100 -0.055 0.000 0.912 86 G HN 0.810 nan 8.290 nan 0.000 0.479 87 A N 0.791 123.608 122.820 -0.005 0.000 2.374 87 A HA 0.730 5.042 4.320 -0.013 0.000 0.305 87 A C -0.811 176.758 177.584 -0.025 0.000 1.053 87 A CA -0.532 51.520 52.037 0.025 0.000 0.726 87 A CB 1.198 20.256 19.000 0.096 0.000 1.229 87 A HN 0.660 nan 8.150 nan 0.000 0.431 88 L N 2.962 124.148 121.223 -0.062 0.000 2.268 88 L HA 0.358 4.690 4.340 -0.013 0.000 0.289 88 L C -0.265 176.554 176.870 -0.086 0.000 1.064 88 L CA -0.100 54.663 54.840 -0.127 0.000 0.824 88 L CB 0.986 42.895 42.059 -0.250 0.000 1.202 88 L HN 0.677 nan 8.230 nan 0.000 0.433 89 L N 5.485 126.681 121.223 -0.045 0.000 2.270 89 L HA 0.427 4.759 4.340 -0.013 0.000 0.286 89 L C -0.597 176.265 176.870 -0.013 0.000 1.059 89 L CA -0.487 54.327 54.840 -0.044 0.000 0.839 89 L CB 0.883 42.978 42.059 0.060 0.000 1.221 89 L HN 0.303 nan 8.230 nan 0.000 0.431 90 V N 5.213 125.066 119.914 -0.102 0.000 2.472 90 V HA 0.394 4.507 4.120 -0.013 0.000 0.290 90 V C -0.366 175.750 176.094 0.037 0.000 1.037 90 V CA -0.497 61.761 62.300 -0.069 0.000 0.908 90 V CB 1.180 32.934 31.823 -0.116 0.000 0.985 90 V HN 0.665 nan 8.190 nan 0.000 0.454 91 Y N 0.755 121.061 120.300 0.009 0.000 2.662 91 Y HA 0.804 5.346 4.550 -0.012 0.000 0.335 91 Y C -0.678 175.249 175.900 0.045 0.000 1.066 91 Y CA -1.599 56.531 58.100 0.050 0.000 1.116 91 Y CB 1.406 39.941 38.460 0.125 0.000 1.308 91 Y HN 0.489 nan 8.280 nan 0.000 0.502 92 D N 1.496 121.989 120.400 0.156 0.000 2.329 92 D HA 0.170 4.802 4.640 -0.013 0.000 0.232 92 D C 0.735 177.121 176.300 0.143 0.000 1.088 92 D CA -0.597 53.434 54.000 0.053 0.000 0.835 92 D CB 1.235 42.086 40.800 0.084 0.000 1.078 92 D HN 0.733 nan 8.370 nan 0.000 0.495 93 I N 2.112 122.691 120.570 0.015 0.000 2.530 93 I HA -0.042 4.120 4.170 -0.013 0.000 0.257 93 I C 1.535 177.709 176.117 0.094 0.000 1.179 93 I CA 1.283 62.648 61.300 0.108 0.000 1.440 93 I CB -0.167 37.845 38.000 0.021 0.000 1.087 93 I HN 0.279 nan 8.210 nan 0.000 0.440 94 A N 0.373 123.226 122.820 0.056 0.000 2.275 94 A HA 0.286 4.599 4.320 -0.013 0.000 0.212 94 A C 0.812 178.437 177.584 0.069 0.000 1.201 94 A CA -0.086 51.970 52.037 0.033 0.000 0.843 94 A CB -0.155 18.834 19.000 -0.019 0.000 0.873 94 A HN 0.406 nan 8.150 nan 0.000 0.492 95 K N -0.509 119.961 120.400 0.116 0.000 2.604 95 K HA 0.229 4.541 4.320 -0.013 0.000 0.247 95 K C -0.265 176.442 176.600 0.178 0.000 0.956 95 K CA -0.433 55.934 56.287 0.133 0.000 0.896 95 K CB 1.091 33.658 32.500 0.112 0.000 1.131 95 K HN 0.368 nan 8.250 nan 0.000 0.440 96 H N 1.915 121.037 119.070 0.086 0.000 2.421 96 H HA -0.119 4.430 4.556 -0.013 0.000 0.298 96 H C 1.758 177.152 175.328 0.110 0.000 1.087 96 H CA 1.598 57.703 56.048 0.095 0.000 1.330 96 H CB 0.415 30.210 29.762 0.055 0.000 1.388 96 H HN 0.546 nan 8.280 nan 0.000 0.526 97 L N 0.515 121.829 121.223 0.152 0.000 2.042 97 L HA -0.175 4.157 4.340 -0.013 0.000 0.210 97 L C 2.562 179.462 176.870 0.051 0.000 1.076 97 L CA 2.430 57.321 54.840 0.085 0.000 0.749 97 L CB -1.277 40.834 42.059 0.087 0.000 0.893 97 L HN 0.582 nan 8.230 nan 0.000 0.432 98 T N -3.531 111.087 114.554 0.106 0.000 2.833 98 T HA -0.288 4.055 4.350 -0.013 0.000 0.269 98 T C 1.893 176.668 174.700 0.126 0.000 1.054 98 T CA 1.617 63.814 62.100 0.161 0.000 1.135 98 T CB -0.941 68.058 68.868 0.217 0.000 0.869 98 T HN 0.498 nan 8.240 nan 0.000 0.466 99 Y N 1.890 122.083 120.300 -0.178 0.000 2.286 99 Y HA 0.170 4.712 4.550 -0.013 0.000 0.293 99 Y C 2.314 177.940 175.900 -0.457 0.000 1.124 99 Y CA 1.101 58.888 58.100 -0.522 0.000 1.178 99 Y CB -0.225 37.745 38.460 -0.817 0.000 1.010 99 Y HN 0.282 nan 8.280 nan 0.000 0.536 100 E N -0.049 119.902 120.200 -0.415 0.000 2.118 100 E HA -0.222 4.121 4.350 -0.013 0.000 0.195 100 E C 1.441 177.881 176.600 -0.266 0.000 0.992 100 E CA 1.214 57.403 56.400 -0.352 0.000 0.804 100 E CB -0.171 29.453 29.700 -0.127 0.000 0.741 100 E HN 0.449 nan 8.360 nan 0.000 0.458 101 N N 0.270 118.886 118.700 -0.140 0.000 2.521 101 N HA -0.052 4.680 4.740 -0.013 0.000 0.188 101 N C 1.519 177.049 175.510 0.033 0.000 1.146 101 N CA 0.191 53.209 53.050 -0.053 0.000 0.893 101 N CB 0.222 38.737 38.487 0.047 0.000 0.975 101 N HN 0.003 nan 8.380 nan 0.000 0.451 102 V N 1.897 121.766 119.914 -0.074 0.000 2.324 102 V HA -0.292 3.821 4.120 -0.013 0.000 0.250 102 V C 2.753 178.878 176.094 0.052 0.000 1.060 102 V CA 2.551 64.858 62.300 0.011 0.000 1.042 102 V CB -1.003 30.637 31.823 -0.305 0.000 0.650 102 V HN 0.500 nan 8.190 nan 0.000 0.450 103 E N 0.157 120.309 120.200 -0.079 0.000 2.085 103 E HA -0.323 4.019 4.350 -0.013 0.000 0.194 103 E C 2.291 178.888 176.600 -0.004 0.000 0.994 103 E CA 1.872 58.273 56.400 0.001 0.000 0.801 103 E CB -0.671 29.001 29.700 -0.047 0.000 0.743 103 E HN 0.645 nan 8.360 nan 0.000 0.453 104 R N -1.444 119.010 120.500 -0.077 0.000 2.081 104 R HA -0.112 4.220 4.340 -0.013 0.000 0.235 104 R C 2.287 178.486 176.300 -0.167 0.000 1.131 104 R CA 1.761 57.757 56.100 -0.173 0.000 0.960 104 R CB -0.402 29.713 30.300 -0.310 0.000 0.856 104 R HN 0.650 nan 8.270 nan 0.000 0.436 105 W N 0.806 122.115 121.300 0.015 0.000 2.388 105 W HA -0.083 4.569 4.660 -0.014 0.000 0.294 105 W C 2.019 178.565 176.519 0.044 0.000 1.212 105 W CA 0.461 57.837 57.345 0.052 0.000 1.271 105 W CB -0.186 29.316 29.460 0.070 0.000 1.126 105 W HN 0.080 nan 8.180 nan 0.000 0.535 106 L N 0.453 121.820 121.223 0.240 0.000 2.046 106 L HA -0.239 4.094 4.340 -0.013 0.000 0.208 106 L C 2.516 179.423 176.870 0.062 0.000 1.077 106 L CA 1.467 56.391 54.840 0.139 0.000 0.747 106 L CB -0.858 41.276 42.059 0.125 0.000 0.896 106 L HN -0.014 nan 8.230 nan 0.000 0.432 107 K N 0.500 120.918 120.400 0.032 0.000 2.057 107 K HA -0.258 4.055 4.320 -0.013 0.000 0.207 107 K C 2.059 178.649 176.600 -0.017 0.000 1.049 107 K CA 1.707 57.984 56.287 -0.016 0.000 0.931 107 K CB 0.002 32.477 32.500 -0.042 0.000 0.714 107 K HN 0.268 nan 8.250 nan 0.000 0.440 108 E N 0.571 120.789 120.200 0.029 0.000 2.077 108 E HA -0.188 4.154 4.350 -0.013 0.000 0.193 108 E C 2.077 178.671 176.600 -0.011 0.000 0.989 108 E CA 1.046 57.504 56.400 0.096 0.000 0.800 108 E CB -0.034 29.783 29.700 0.194 0.000 0.746 108 E HN 0.318 nan 8.360 nan 0.000 0.452 109 L N 0.303 121.505 121.223 -0.034 0.000 2.046 109 L HA -0.193 4.139 4.340 -0.013 0.000 0.208 109 L C 2.795 179.565 176.870 -0.166 0.000 1.077 109 L CA 1.305 56.036 54.840 -0.180 0.000 0.747 109 L CB -0.363 41.669 42.059 -0.044 0.000 0.896 109 L HN 0.113 nan 8.230 nan 0.000 0.432 110 R N -0.230 120.211 120.500 -0.099 0.000 2.096 110 R HA -0.155 4.178 4.340 -0.013 0.000 0.235 110 R C 1.803 178.013 176.300 -0.151 0.000 1.127 110 R CA 1.479 57.516 56.100 -0.105 0.000 0.968 110 R CB -0.334 29.921 30.300 -0.075 0.000 0.861 110 R HN 0.389 nan 8.270 nan 0.000 0.440 111 D N -0.948 119.334 120.400 -0.196 0.000 2.162 111 D HA -0.069 4.564 4.640 -0.013 0.000 0.203 111 D C 1.442 177.444 176.300 -0.496 0.000 0.967 111 D CA 1.212 54.998 54.000 -0.357 0.000 0.840 111 D CB 0.080 40.617 40.800 -0.438 0.000 0.972 111 D HN 0.350 nan 8.370 nan 0.000 0.482 112 H N -1.335 117.632 119.070 -0.172 0.000 3.058 112 H HA 0.566 5.115 4.556 -0.011 0.000 0.266 112 H C 0.128 175.295 175.328 -0.269 0.000 1.135 112 H CA 0.035 55.983 56.048 -0.166 0.000 1.174 112 H CB 1.176 30.890 29.762 -0.081 0.000 1.581 112 H HN -0.009 nan 8.280 nan 0.000 0.553 113 A N 0.599 123.259 122.820 -0.268 0.000 2.387 113 A HA 0.409 4.722 4.320 -0.013 0.000 0.303 113 A C -0.671 176.847 177.584 -0.111 0.000 1.145 113 A CA -0.713 51.195 52.037 -0.216 0.000 0.801 113 A CB 1.337 20.127 19.000 -0.351 0.000 1.342 113 A HN -0.059 nan 8.150 nan 0.000 0.440 114 D N 0.685 121.044 120.400 -0.069 0.000 2.443 114 D HA 0.220 4.852 4.640 -0.013 0.000 0.239 114 D C 1.299 177.559 176.300 -0.067 0.000 1.136 114 D CA 0.589 54.553 54.000 -0.061 0.000 0.879 114 D CB 1.027 41.794 40.800 -0.056 0.000 1.195 114 D HN 0.373 nan 8.370 nan 0.000 0.443 115 S N 1.551 117.214 115.700 -0.061 0.000 2.374 115 S HA -0.181 4.282 4.470 -0.013 0.000 0.227 115 S C 1.094 175.660 174.600 -0.057 0.000 1.037 115 S CA 1.058 59.223 58.200 -0.058 0.000 1.024 115 S CB -0.065 63.104 63.200 -0.052 0.000 0.861 115 S HN 0.461 nan 8.310 nan 0.000 0.456 116 N N 0.802 119.467 118.700 -0.060 0.000 2.279 116 N HA 0.284 5.017 4.740 -0.013 0.000 0.226 116 N C -0.096 175.371 175.510 -0.071 0.000 1.126 116 N CA -0.073 52.939 53.050 -0.063 0.000 0.846 116 N CB 0.019 38.466 38.487 -0.066 0.000 1.050 116 N HN 0.424 nan 8.380 nan 0.000 0.502 117 I N 1.513 122.044 120.570 -0.066 0.000 2.752 117 I HA -0.090 4.072 4.170 -0.013 0.000 0.289 117 I C -0.080 176.002 176.117 -0.058 0.000 1.197 117 I CA 0.016 61.277 61.300 -0.065 0.000 1.432 117 I CB 0.667 38.640 38.000 -0.046 0.000 1.359 117 I HN -0.246 nan 8.210 nan 0.000 0.571 118 V N 9.038 128.909 119.914 -0.070 0.000 2.508 118 V HA 0.165 4.277 4.120 -0.013 0.000 0.281 118 V C 0.351 176.424 176.094 -0.035 0.000 1.041 118 V CA 0.045 62.311 62.300 -0.057 0.000 1.016 118 V CB 0.821 32.600 31.823 -0.074 0.000 0.984 118 V HN 0.448 nan 8.190 nan 0.000 0.478 119 I N 5.944 126.505 120.570 -0.016 0.000 2.406 119 I HA 0.480 4.643 4.170 -0.013 0.000 0.290 119 I C -0.144 175.981 176.117 0.014 0.000 0.999 119 I CA -0.266 61.038 61.300 0.007 0.000 1.124 119 I CB 1.631 39.650 38.000 0.032 0.000 1.289 119 I HN 0.555 nan 8.210 nan 0.000 0.441 120 M N 7.314 126.913 119.600 -0.002 0.000 2.114 120 M HA 0.402 4.874 4.480 -0.013 0.000 0.332 120 M C -1.411 174.914 176.300 0.041 0.000 1.014 120 M CA -1.006 54.294 55.300 -0.000 0.000 0.956 120 M CB 1.393 33.942 32.600 -0.085 0.000 1.551 120 M HN 0.470 nan 8.290 nan 0.000 0.427 121 L N 6.922 128.239 121.223 0.157 0.000 2.361 121 L HA 0.381 4.714 4.340 -0.013 0.000 0.278 121 L C -1.310 175.669 176.870 0.181 0.000 1.113 121 L CA 0.262 55.270 54.840 0.281 0.000 0.849 121 L CB 0.893 43.254 42.059 0.503 0.000 1.155 121 L HN 0.528 nan 8.230 nan 0.000 0.452 122 V N 5.308 125.263 119.914 0.068 0.000 2.350 122 V HA 0.489 4.601 4.120 -0.013 0.000 0.285 122 V C 0.717 176.571 176.094 -0.400 0.000 1.014 122 V CA -0.483 61.708 62.300 -0.181 0.000 0.831 122 V CB 1.203 32.898 31.823 -0.214 0.000 1.000 122 V HN 0.902 nan 8.190 nan 0.000 0.433 123 G N 4.013 112.469 108.800 -0.573 0.000 2.530 123 G HA2 0.187 4.139 3.960 -0.013 0.000 0.313 123 G HA3 0.187 4.139 3.960 -0.013 0.000 0.313 123 G C -0.086 174.505 174.900 -0.515 0.000 0.971 123 G CA -0.254 44.254 45.100 -0.986 0.000 1.237 123 G HN 0.662 nan 8.290 nan 0.000 0.446 124 N N 1.717 120.154 118.700 -0.440 0.000 2.434 124 N HA 0.199 4.932 4.740 -0.013 0.000 0.266 124 N C 0.102 175.523 175.510 -0.148 0.000 1.223 124 N CA -0.507 52.411 53.050 -0.219 0.000 0.972 124 N CB 0.402 38.805 38.487 -0.140 0.000 1.207 124 N HN 0.453 nan 8.380 nan 0.000 0.525 125 K N -0.348 120.003 120.400 -0.081 0.000 3.218 125 K HA -0.130 4.182 4.320 -0.013 0.000 0.276 125 K C 0.864 177.432 176.600 -0.054 0.000 1.173 125 K CA 0.627 56.887 56.287 -0.045 0.000 0.812 125 K CB -2.139 30.351 32.500 -0.018 0.000 1.275 125 K HN 0.700 nan 8.250 nan 0.000 0.504 126 S N 0.365 116.025 115.700 -0.067 0.000 2.474 126 S HA -0.165 4.298 4.470 -0.013 0.000 0.235 126 S C 1.498 176.083 174.600 -0.024 0.000 0.997 126 S CA 1.242 59.413 58.200 -0.049 0.000 0.949 126 S CB -0.181 62.985 63.200 -0.058 0.000 0.766 126 S HN 0.515 nan 8.310 nan 0.000 0.517 127 D N 1.972 122.356 120.400 -0.025 0.000 2.309 127 D HA -0.118 4.514 4.640 -0.013 0.000 0.212 127 D C 1.223 177.551 176.300 0.047 0.000 0.968 127 D CA 0.589 54.592 54.000 0.004 0.000 0.882 127 D CB -0.368 40.421 40.800 -0.019 0.000 0.918 127 D HN 0.474 nan 8.370 nan 0.000 0.503 128 L N 0.054 121.274 121.223 -0.006 0.000 2.888 128 L HA 0.234 4.566 4.340 -0.013 0.000 0.237 128 L C 2.723 179.498 176.870 -0.160 0.000 1.288 128 L CA -0.197 54.579 54.840 -0.107 0.000 1.110 128 L CB -0.245 41.735 42.059 -0.133 0.000 1.441 128 L HN 0.011 nan 8.230 nan 0.000 0.474 129 R N 0.164 120.658 120.500 -0.009 0.000 2.117 129 R HA -0.216 4.116 4.340 -0.013 0.000 0.243 129 R C 2.004 178.309 176.300 0.009 0.000 1.143 129 R CA 2.121 58.229 56.100 0.012 0.000 0.968 129 R CB -1.638 28.696 30.300 0.056 0.000 0.863 129 R HN 0.759 nan 8.270 nan 0.000 0.444 130 H N -0.407 118.670 119.070 0.013 0.000 2.521 130 H HA 0.108 4.656 4.556 -0.013 0.000 0.286 130 H C 1.260 176.599 175.328 0.018 0.000 1.034 130 H CA 1.200 57.257 56.048 0.014 0.000 1.278 130 H CB -0.139 29.630 29.762 0.011 0.000 1.386 130 H HN 0.454 nan 8.280 nan 0.000 0.567 131 L N 0.930 121.891 121.223 -0.437 0.000 2.769 131 L HA 0.224 4.557 4.340 -0.013 0.000 0.240 131 L C 1.040 177.846 176.870 -0.108 0.000 1.163 131 L CA -0.364 54.327 54.840 -0.250 0.000 0.962 131 L CB 0.197 42.064 42.059 -0.319 0.000 1.258 131 L HN -0.009 nan 8.230 nan 0.000 0.513 132 R N 1.303 121.761 120.500 -0.070 0.000 2.538 132 R HA 0.109 4.442 4.340 -0.013 0.000 0.282 132 R C 0.759 177.065 176.300 0.010 0.000 1.009 132 R CA 0.759 56.850 56.100 -0.015 0.000 1.063 132 R CB 0.845 31.146 30.300 0.002 0.000 0.945 132 R HN 0.232 nan 8.270 nan 0.000 0.414 133 A N 4.465 127.311 122.820 0.044 0.000 2.358 133 A HA 0.214 4.526 4.320 -0.013 0.000 0.223 133 A C -0.430 177.229 177.584 0.124 0.000 1.218 133 A CA -0.161 51.920 52.037 0.075 0.000 0.942 133 A CB 0.822 19.888 19.000 0.111 0.000 1.005 133 A HN 0.395 nan 8.150 nan 0.000 0.514 134 V N 2.219 122.173 119.914 0.068 0.000 2.349 134 V HA 0.317 4.429 4.120 -0.013 0.000 0.284 134 V C -2.825 173.232 176.094 -0.062 0.000 1.014 134 V CA -1.949 60.314 62.300 -0.062 0.000 0.826 134 V CB 1.168 32.853 31.823 -0.229 0.000 1.009 134 V HN 0.142 nan 8.190 nan 0.000 0.431 135 P HA 0.097 nan 4.420 nan 0.000 0.264 135 P C 1.195 178.467 177.300 -0.048 0.000 1.193 135 P CA 0.361 63.436 63.100 -0.041 0.000 0.763 135 P CB 0.612 32.288 31.700 -0.041 0.000 0.810 136 T N 0.849 115.420 114.554 0.028 0.000 2.720 136 T HA -0.169 4.173 4.350 -0.013 0.000 0.268 136 T C 1.128 175.804 174.700 -0.040 0.000 1.037 136 T CA 1.635 63.791 62.100 0.093 0.000 1.144 136 T CB -0.564 68.400 68.868 0.159 0.000 0.864 136 T HN 0.465 nan 8.240 nan 0.000 0.444 137 D N 0.701 121.081 120.400 -0.034 0.000 2.117 137 D HA -0.086 4.546 4.640 -0.013 0.000 0.197 137 D C 2.134 178.376 176.300 -0.098 0.000 0.987 137 D CA 0.937 54.903 54.000 -0.057 0.000 0.829 137 D CB -0.330 40.458 40.800 -0.020 0.000 0.961 137 D HN 0.537 nan 8.370 nan 0.000 0.460 138 E N 0.470 120.614 120.200 -0.092 0.000 2.051 138 E HA -0.160 4.182 4.350 -0.013 0.000 0.192 138 E C 1.993 178.540 176.600 -0.088 0.000 0.991 138 E CA 1.048 57.407 56.400 -0.068 0.000 0.799 138 E CB 0.038 29.698 29.700 -0.067 0.000 0.748 138 E HN 0.160 nan 8.360 nan 0.000 0.449 139 A N 1.459 124.125 122.820 -0.256 0.000 1.877 139 A HA -0.197 4.115 4.320 -0.013 0.000 0.216 139 A C 2.203 179.438 177.584 -0.582 0.000 1.186 139 A CA 1.607 53.461 52.037 -0.306 0.000 0.620 139 A CB -0.584 18.229 19.000 -0.311 0.000 0.822 139 A HN 0.236 nan 8.150 nan 0.000 0.443 140 R N -0.346 119.587 120.500 -0.944 0.000 2.091 140 R HA -0.127 4.205 4.340 -0.013 0.000 0.238 140 R C 2.292 178.444 176.300 -0.245 0.000 1.136 140 R CA 1.581 57.221 56.100 -0.766 0.000 0.959 140 R CB -0.436 29.624 30.300 -0.400 0.000 0.856 140 R HN 0.435 nan 8.270 nan 0.000 0.437 141 A N 0.434 123.171 122.820 -0.137 0.000 1.877 141 A HA -0.205 4.108 4.320 -0.013 0.000 0.216 141 A C 2.026 179.612 177.584 0.002 0.000 1.186 141 A CA 1.420 53.433 52.037 -0.040 0.000 0.620 141 A CB -0.872 18.123 19.000 -0.009 0.000 0.822 141 A HN 0.550 nan 8.150 nan 0.000 0.443 142 F N 1.031 120.934 119.950 -0.077 0.000 2.095 142 F HA -0.123 4.397 4.527 -0.012 0.000 0.298 142 F C 2.520 178.300 175.800 -0.034 0.000 1.104 142 F CA 1.366 59.345 58.000 -0.035 0.000 1.232 142 F CB -0.446 38.563 39.000 0.016 0.000 0.987 142 F HN 0.261 nan 8.300 nan 0.000 0.475 143 A N 0.426 123.281 122.820 0.058 0.000 1.865 143 A HA -0.197 4.116 4.320 -0.013 0.000 0.217 143 A C 2.174 179.708 177.584 -0.084 0.000 1.191 143 A CA 2.652 54.700 52.037 0.017 0.000 0.623 143 A CB -1.728 17.365 19.000 0.156 0.000 0.826 143 A HN 0.507 nan 8.150 nan 0.000 0.444 144 E N -0.737 119.426 120.200 -0.062 0.000 2.097 144 E HA -0.231 4.111 4.350 -0.013 0.000 0.196 144 E C 2.175 178.712 176.600 -0.104 0.000 1.000 144 E CA 2.865 59.230 56.400 -0.058 0.000 0.804 144 E CB -1.307 28.370 29.700 -0.038 0.000 0.740 144 E HN 0.910 nan 8.360 nan 0.000 0.454 145 K N 0.692 120.997 120.400 -0.159 0.000 2.365 145 K HA 0.043 4.355 4.320 -0.013 0.000 0.199 145 K C 1.642 178.094 176.600 -0.248 0.000 1.045 145 K CA 1.072 57.250 56.287 -0.183 0.000 0.962 145 K CB -0.302 32.090 32.500 -0.180 0.000 0.759 145 K HN 0.517 nan 8.250 nan 0.000 0.469 146 N N -0.544 117.953 118.700 -0.339 0.000 2.204 146 N HA 0.144 4.877 4.740 -0.013 0.000 0.219 146 N C 0.426 175.826 175.510 -0.182 0.000 1.151 146 N CA 0.498 53.349 53.050 -0.332 0.000 0.867 146 N CB 1.202 39.328 38.487 -0.601 0.000 1.043 146 N HN 0.486 nan 8.380 nan 0.000 0.516 147 G N 1.633 110.356 108.800 -0.128 0.000 2.221 147 G HA2 -0.261 3.692 3.960 -0.013 0.000 0.265 147 G HA3 -0.261 3.692 3.960 -0.013 0.000 0.265 147 G C -0.168 174.707 174.900 -0.042 0.000 1.041 147 G CA 0.308 45.365 45.100 -0.072 0.000 0.807 147 G HN 0.257 nan 8.290 nan 0.000 0.502 148 L N -0.220 120.986 121.223 -0.027 0.000 2.334 148 L HA 0.694 5.026 4.340 -0.013 0.000 0.273 148 L C 0.787 177.700 176.870 0.071 0.000 1.013 148 L CA -1.086 53.773 54.840 0.031 0.000 0.816 148 L CB 1.868 43.974 42.059 0.078 0.000 1.278 148 L HN 0.088 nan 8.230 nan 0.000 0.431 149 S N 0.847 116.594 115.700 0.078 0.000 2.614 149 S HA 0.548 5.010 4.470 -0.013 0.000 0.265 149 S C -0.799 173.926 174.600 0.209 0.000 1.303 149 S CA -0.200 58.063 58.200 0.105 0.000 1.000 149 S CB 0.906 64.132 63.200 0.043 0.000 0.935 149 S HN 0.405 nan 8.310 nan 0.000 0.551 150 F N 1.393 121.364 119.950 0.035 0.000 2.581 150 F HA 0.765 5.284 4.527 -0.012 0.000 0.311 150 F C -1.123 174.694 175.800 0.029 0.000 1.113 150 F CA -0.791 57.245 58.000 0.060 0.000 0.935 150 F CB 0.882 39.941 39.000 0.098 0.000 1.232 150 F HN 0.525 nan 8.300 nan 0.000 0.445 151 I N 4.037 124.024 120.570 -0.971 0.000 2.918 151 I HA 0.350 4.513 4.170 -0.013 0.000 0.301 151 I C -1.651 173.921 176.117 -0.908 0.000 1.312 151 I CA -0.400 60.409 61.300 -0.819 0.000 1.007 151 I CB 2.356 40.137 38.000 -0.364 0.000 1.281 151 I HN 0.658 nan 8.210 nan 0.000 0.440 152 E N 3.641 123.482 120.200 -0.598 0.000 2.191 152 E HA 0.527 4.870 4.350 -0.013 0.000 0.274 152 E C -1.097 175.362 176.600 -0.235 0.000 0.948 152 E CA -0.595 55.584 56.400 -0.368 0.000 0.802 152 E CB 2.099 31.677 29.700 -0.203 0.000 1.137 152 E HN 0.623 nan 8.360 nan 0.000 0.397 153 T N -1.270 113.163 114.554 -0.201 0.000 2.901 153 T HA 0.552 4.895 4.350 -0.013 0.000 0.293 153 T C -0.487 174.150 174.700 -0.104 0.000 1.084 153 T CA -0.933 61.087 62.100 -0.134 0.000 1.008 153 T CB 1.791 70.586 68.868 -0.122 0.000 1.170 153 T HN 0.218 nan 8.240 nan 0.000 0.509 154 S N -0.319 115.333 115.700 -0.079 0.000 2.789 154 S HA 0.577 5.039 4.470 -0.013 0.000 0.286 154 S C 1.181 175.722 174.600 -0.100 0.000 1.153 154 S CA -0.161 57.986 58.200 -0.088 0.000 1.084 154 S CB 0.437 63.577 63.200 -0.099 0.000 1.036 154 S HN 1.121 nan 8.310 nan 0.000 0.484 155 A N 4.868 127.653 122.820 -0.058 0.000 1.978 155 A HA -0.023 4.290 4.320 -0.013 0.000 0.220 155 A C 1.883 179.186 177.584 -0.468 0.000 1.170 155 A CA 1.580 53.597 52.037 -0.034 0.000 0.636 155 A CB -0.641 18.508 19.000 0.247 0.000 0.810 155 A HN 0.863 nan 8.150 nan 0.000 0.448 156 L N 0.158 120.915 121.223 -0.776 0.000 1.988 156 L HA -0.176 4.156 4.340 -0.013 0.000 0.207 156 L C 1.895 178.401 176.870 -0.607 0.000 1.071 156 L CA 2.405 56.486 54.840 -1.265 0.000 0.744 156 L CB -0.320 41.310 42.059 -0.716 0.000 0.893 156 L HN 0.605 nan 8.230 nan 0.000 0.433 157 D N -2.478 117.730 120.400 -0.319 0.000 2.340 157 D HA 0.032 4.664 4.640 -0.013 0.000 0.217 157 D C 0.901 177.128 176.300 -0.122 0.000 1.081 157 D CA 0.688 54.580 54.000 -0.179 0.000 0.842 157 D CB 0.597 41.328 40.800 -0.114 0.000 0.934 157 D HN 0.291 nan 8.370 nan 0.000 0.511 158 S N -1.999 113.625 115.700 -0.127 0.000 2.691 158 S HA -0.191 4.272 4.470 -0.013 0.000 0.262 158 S C 0.442 175.027 174.600 -0.026 0.000 1.284 158 S CA 0.998 59.166 58.200 -0.054 0.000 1.372 158 S CB -2.295 60.886 63.200 -0.031 0.000 1.693 158 S HN 0.540 nan 8.310 nan 0.000 0.647 159 T N 3.511 118.039 114.554 -0.044 0.000 2.831 159 T HA 0.238 4.581 4.350 -0.013 0.000 0.291 159 T C 0.890 175.572 174.700 -0.030 0.000 0.981 159 T CA 0.579 62.660 62.100 -0.033 0.000 1.174 159 T CB 0.043 68.886 68.868 -0.042 0.000 0.929 159 T HN 0.469 nan 8.240 nan 0.000 0.532 160 N N 1.188 119.878 118.700 -0.016 0.000 2.828 160 N HA -0.175 4.558 4.740 -0.013 0.000 0.248 160 N C 1.079 176.589 175.510 0.000 0.000 1.044 160 N CA 0.837 53.873 53.050 -0.023 0.000 0.851 160 N CB -1.613 36.832 38.487 -0.069 0.000 1.136 160 N HN 0.455 nan 8.380 nan 0.000 0.572 161 V N 0.394 120.339 119.914 0.053 0.000 2.283 161 V HA -0.204 3.909 4.120 -0.013 0.000 0.243 161 V C 2.688 178.930 176.094 0.247 0.000 1.039 161 V CA 2.873 65.260 62.300 0.145 0.000 1.016 161 V CB -0.720 31.212 31.823 0.183 0.000 0.650 161 V HN 0.615 nan 8.190 nan 0.000 0.449 162 E N 0.312 120.647 120.200 0.226 0.000 2.077 162 E HA -0.230 4.113 4.350 -0.013 0.000 0.193 162 E C 2.227 178.932 176.600 0.175 0.000 0.989 162 E CA 1.860 58.425 56.400 0.274 0.000 0.800 162 E CB -0.964 28.858 29.700 0.203 0.000 0.746 162 E HN 0.693 nan 8.360 nan 0.000 0.452 163 A N 0.857 123.731 122.820 0.091 0.000 1.933 163 A HA 0.226 4.538 4.320 -0.013 0.000 0.218 163 A C 2.829 180.406 177.584 -0.011 0.000 1.175 163 A CA 2.492 54.552 52.037 0.037 0.000 0.628 163 A CB -0.731 18.273 19.000 0.007 0.000 0.814 163 A HN 1.011 nan 8.150 nan 0.000 0.444 164 A N -1.030 121.758 122.820 -0.054 0.000 1.877 164 A HA -0.018 4.294 4.320 -0.013 0.000 0.216 164 A C 1.989 179.415 177.584 -0.263 0.000 1.186 164 A CA 1.591 53.513 52.037 -0.192 0.000 0.620 164 A CB -0.757 18.068 19.000 -0.291 0.000 0.822 164 A HN 0.476 nan 8.150 nan 0.000 0.443 165 F N -0.553 119.228 119.950 -0.281 0.000 2.163 165 F HA -0.129 4.390 4.527 -0.013 0.000 0.297 165 F C 2.759 178.445 175.800 -0.189 0.000 1.094 165 F CA 1.582 59.330 58.000 -0.420 0.000 1.290 165 F CB -0.222 38.055 39.000 -1.204 0.000 1.017 165 F HN 0.187 nan 8.300 nan 0.000 0.483 166 Q N 0.256 120.113 119.800 0.095 0.000 2.084 166 Q HA -0.160 4.173 4.340 -0.013 0.000 0.202 166 Q C 2.148 178.187 176.000 0.064 0.000 0.978 166 Q CA 2.200 58.068 55.803 0.107 0.000 0.844 166 Q CB -0.549 28.256 28.738 0.112 0.000 0.898 166 Q HN 0.331 nan 8.270 nan 0.000 0.426 167 T N 1.500 116.067 114.554 0.021 0.000 2.737 167 T HA -0.097 4.245 4.350 -0.013 0.000 0.265 167 T C 1.877 176.581 174.700 0.007 0.000 1.038 167 T CA 1.112 63.217 62.100 0.008 0.000 1.144 167 T CB -0.217 68.639 68.868 -0.020 0.000 0.866 167 T HN 0.305 nan 8.240 nan 0.000 0.434 168 I N 0.542 121.094 120.570 -0.030 0.000 2.315 168 I HA -0.091 4.072 4.170 -0.013 0.000 0.248 168 I C 1.943 178.082 176.117 0.037 0.000 1.117 168 I CA 1.180 62.462 61.300 -0.030 0.000 1.404 168 I CB -0.032 37.908 38.000 -0.100 0.000 1.071 168 I HN 0.219 nan 8.210 nan 0.000 0.419 169 L N -0.066 121.220 121.223 0.105 0.000 2.141 169 L HA -0.192 4.140 4.340 -0.013 0.000 0.209 169 L C 2.452 179.481 176.870 0.265 0.000 1.094 169 L CA 1.457 56.446 54.840 0.248 0.000 0.763 169 L CB -0.864 41.364 42.059 0.282 0.000 0.908 169 L HN 0.219 nan 8.230 nan 0.000 0.437 170 T N -0.737 113.915 114.554 0.163 0.000 2.737 170 T HA -0.187 4.155 4.350 -0.013 0.000 0.265 170 T C 1.749 176.542 174.700 0.154 0.000 1.038 170 T CA 1.357 63.553 62.100 0.159 0.000 1.144 170 T CB -0.118 68.806 68.868 0.094 0.000 0.866 170 T HN 0.365 nan 8.240 nan 0.000 0.434 171 E N 0.438 120.686 120.200 0.081 0.000 2.077 171 E HA -0.068 4.274 4.350 -0.013 0.000 0.193 171 E C 2.124 178.724 176.600 -0.001 0.000 0.989 171 E CA 0.889 57.310 56.400 0.034 0.000 0.800 171 E CB -0.265 29.438 29.700 0.005 0.000 0.746 171 E HN 0.473 nan 8.360 nan 0.000 0.452 172 I N 0.107 120.659 120.570 -0.029 0.000 2.142 172 I HA -0.302 3.860 4.170 -0.013 0.000 0.240 172 I C 2.329 178.354 176.117 -0.154 0.000 1.078 172 I CA 1.216 62.400 61.300 -0.193 0.000 1.343 172 I CB -0.338 37.404 38.000 -0.431 0.000 1.046 172 I HN 0.145 nan 8.210 nan 0.000 0.405 173 Y N 1.904 122.194 120.300 -0.017 0.000 2.193 173 Y HA -0.270 4.273 4.550 -0.013 0.000 0.285 173 Y C 2.438 178.331 175.900 -0.013 0.000 1.166 173 Y CA 1.711 59.868 58.100 0.096 0.000 1.181 173 Y CB -0.176 38.401 38.460 0.195 0.000 0.976 173 Y HN 0.019 nan 8.280 nan 0.000 0.520 174 R N 0.002 120.520 120.500 0.030 0.000 2.310 174 R HA 0.144 4.476 4.340 -0.013 0.000 0.202 174 R C 0.696 176.941 176.300 -0.092 0.000 0.933 174 R CA -0.021 56.056 56.100 -0.039 0.000 1.054 174 R CB -0.105 30.233 30.300 0.063 0.000 0.985 174 R HN 0.302 nan 8.270 nan 0.000 0.489 175 I N 0.000 120.501 120.570 -0.115 0.000 2.984 175 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 175 I CA 0.000 61.233 61.300 -0.111 0.000 1.566 175 I CB 0.000 37.921 38.000 -0.131 0.000 1.214 175 I HN 0.000 nan 8.210 nan 0.000 0.494