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 1jp7_1_A DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKXXX XXXKEELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.289 177.300 -0.019 0.000 1.155 3 P CA 0.000 63.112 63.100 0.020 0.000 0.800 3 P CB 0.000 31.712 31.700 0.021 0.000 0.726 4 V N -2.315 117.560 119.914 -0.064 0.000 3.645 4 V HA 0.170 4.290 4.120 -0.000 0.000 0.275 4 V C 0.889 176.785 176.094 -0.331 0.000 1.356 4 V CA 1.031 63.203 62.300 -0.212 0.000 1.051 4 V CB -0.549 31.093 31.823 -0.302 0.000 0.828 4 V HN 0.596 nan 8.190 nan 0.000 0.441 5 H N 0.363 119.426 119.070 -0.011 0.000 2.393 5 H HA 0.465 5.021 4.556 -0.000 0.000 0.307 5 H C 0.627 175.966 175.328 0.018 0.000 1.038 5 H CA 0.374 56.429 56.048 0.012 0.000 1.351 5 H CB 0.324 30.047 29.762 -0.066 0.000 1.464 5 H HN 0.220 nan 8.280 nan 0.000 0.575 6 I N 3.052 123.674 120.570 0.086 0.000 2.294 6 I HA 0.021 4.191 4.170 -0.000 0.000 0.295 6 I C 0.117 176.249 176.117 0.024 0.000 1.098 6 I CA 0.334 61.658 61.300 0.039 0.000 1.277 6 I CB 0.254 38.244 38.000 -0.016 0.000 1.434 6 I HN 0.341 nan 8.210 nan 0.000 0.498 7 L N 5.501 126.739 121.223 0.025 0.000 2.779 7 L HA 0.283 4.623 4.340 -0.000 0.000 0.239 7 L C 1.178 178.047 176.870 -0.002 0.000 1.245 7 L CA -0.178 54.665 54.840 0.006 0.000 1.064 7 L CB -0.421 41.641 42.059 0.004 0.000 1.350 7 L HN 0.593 nan 8.230 nan 0.000 0.455 8 A N 0.506 123.324 122.820 -0.004 0.000 2.322 8 A HA 0.473 4.793 4.320 -0.000 0.000 0.269 8 A C 0.185 177.764 177.584 -0.008 0.000 1.094 8 A CA -0.334 51.697 52.037 -0.011 0.000 0.807 8 A CB 0.531 19.523 19.000 -0.014 0.000 1.047 8 A HN 0.307 nan 8.150 nan 0.000 0.487 9 K N 0.866 121.261 120.400 -0.009 0.000 2.098 9 K HA 0.301 4.621 4.320 -0.000 0.000 0.261 9 K C -0.065 176.532 176.600 -0.006 0.000 0.987 9 K CA -0.672 55.612 56.287 -0.006 0.000 0.916 9 K CB 1.134 33.631 32.500 -0.006 0.000 1.039 9 K HN 0.682 nan 8.250 nan 0.000 0.455 10 K N 0.545 120.943 120.400 -0.003 0.000 2.489 10 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 10 K C 0.635 177.232 176.600 -0.005 0.000 1.000 10 K CA 1.297 57.582 56.287 -0.003 0.000 1.012 10 K CB 0.012 32.512 32.500 0.000 0.000 0.903 10 K HN 0.809 nan 8.250 nan 0.000 0.485 11 G N 3.291 112.086 108.800 -0.008 0.000 2.194 11 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 11 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 11 G C 0.580 175.475 174.900 -0.008 0.000 0.987 11 G CA 0.373 45.468 45.100 -0.008 0.000 0.635 11 G HN 0.752 nan 8.290 nan 0.000 0.520 12 E N -0.682 119.513 120.200 -0.009 0.000 2.452 12 E HA 0.336 4.686 4.350 -0.000 0.000 0.197 12 E C 0.448 177.042 176.600 -0.010 0.000 1.022 12 E CA 0.335 56.730 56.400 -0.008 0.000 0.890 12 E CB 0.857 30.550 29.700 -0.010 0.000 0.918 12 E HN 0.329 nan 8.360 nan 0.000 0.496 13 V N 1.552 121.456 119.914 -0.017 0.000 2.459 13 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 13 V C 0.122 176.191 176.094 -0.041 0.000 1.029 13 V CA -0.781 61.504 62.300 -0.025 0.000 0.874 13 V CB 1.402 33.208 31.823 -0.028 0.000 0.985 13 V HN 0.127 nan 8.190 nan 0.000 0.438 14 A N 3.240 126.030 122.820 -0.049 0.000 2.272 14 A HA 0.445 4.765 4.320 -0.000 0.000 0.275 14 A C 0.993 178.504 177.584 -0.121 0.000 1.096 14 A CA -0.218 51.779 52.037 -0.066 0.000 0.822 14 A CB 0.272 19.241 19.000 -0.051 0.000 1.088 14 A HN 0.926 nan 8.150 nan 0.000 0.495 15 E N 0.001 120.128 120.200 -0.122 0.000 2.107 15 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 15 E C 0.090 176.533 176.600 -0.262 0.000 0.982 15 E CA 0.772 57.067 56.400 -0.175 0.000 0.809 15 E CB 0.004 29.634 29.700 -0.116 0.000 0.756 15 E HN 0.530 nan 8.360 nan 0.000 0.459 16 R N 1.132 121.518 120.500 -0.190 0.000 2.221 16 R HA 0.335 4.675 4.340 -0.000 0.000 0.327 16 R C -1.069 175.121 176.300 -0.184 0.000 1.033 16 R CA -0.273 55.711 56.100 -0.194 0.000 0.887 16 R CB 1.588 31.821 30.300 -0.112 0.000 1.057 16 R HN -0.132 nan 8.270 nan 0.000 0.455 17 V N 4.912 124.689 119.914 -0.229 0.000 2.577 17 V HA 0.294 4.414 4.120 -0.000 0.000 0.303 17 V C -0.484 175.621 176.094 0.018 0.000 1.042 17 V CA -0.875 61.365 62.300 -0.099 0.000 0.872 17 V CB 2.059 33.831 31.823 -0.084 0.000 0.998 17 V HN 0.640 nan 8.190 nan 0.000 0.423 18 L N 6.590 127.837 121.223 0.039 0.000 2.257 18 L HA 0.721 5.061 4.340 -0.000 0.000 0.290 18 L C -0.300 176.653 176.870 0.138 0.000 1.044 18 L CA -0.475 54.410 54.840 0.075 0.000 0.810 18 L CB 1.310 43.375 42.059 0.011 0.000 1.193 18 L HN 0.683 nan 8.230 nan 0.000 0.425 19 V N 4.417 124.451 119.914 0.200 0.000 2.483 19 V HA 0.796 4.916 4.120 -0.000 0.000 0.295 19 V C -0.318 175.888 176.094 0.185 0.000 1.035 19 V CA -0.491 61.941 62.300 0.221 0.000 0.896 19 V CB 1.473 33.480 31.823 0.306 0.000 0.986 19 V HN 0.579 nan 8.190 nan 0.000 0.447 20 V N 1.569 121.478 119.914 -0.009 0.000 2.962 20 V HA 0.896 5.016 4.120 -0.000 0.000 0.313 20 V C 0.928 176.597 176.094 -0.708 0.000 1.099 20 V CA 0.221 62.403 62.300 -0.196 0.000 0.971 20 V CB 1.438 33.237 31.823 -0.040 0.000 1.028 20 V HN 1.018 nan 8.190 nan 0.000 0.430 21 G N 0.686 109.029 108.800 -0.762 0.000 2.430 21 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.216 21 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.216 21 G C 0.374 175.119 174.900 -0.259 0.000 1.146 21 G CA 0.803 45.500 45.100 -0.671 0.000 0.793 21 G HN 0.817 nan 8.290 nan 0.000 0.537 22 D N 0.530 120.825 120.400 -0.174 0.000 2.316 22 D HA 0.221 4.861 4.640 -0.000 0.000 0.245 22 D C -1.044 175.219 176.300 -0.061 0.000 1.171 22 D CA -2.452 51.488 54.000 -0.099 0.000 0.856 22 D CB 2.124 42.878 40.800 -0.078 0.000 1.090 22 D HN 0.027 nan 8.370 nan 0.000 0.476 23 P HA -0.072 nan 4.420 nan 0.000 0.220 23 P C 1.246 178.566 177.300 0.034 0.000 1.148 23 P CA 0.680 63.783 63.100 0.004 0.000 0.803 23 P CB 0.287 31.969 31.700 -0.030 0.000 0.782 24 G N 0.511 109.311 108.800 -0.000 0.000 2.408 24 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 24 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 24 G C 1.889 176.789 174.900 0.000 0.000 1.150 24 G CA 0.409 45.511 45.100 0.003 0.000 0.776 24 G HN 0.261 nan 8.290 nan 0.000 0.542 25 R N 0.489 120.986 120.500 -0.006 0.000 2.092 25 R HA 0.111 4.451 4.340 -0.000 0.000 0.231 25 R C 2.797 179.104 176.300 0.011 0.000 1.119 25 R CA 1.355 57.455 56.100 0.001 0.000 0.970 25 R CB -0.358 29.937 30.300 -0.009 0.000 0.864 25 R HN 0.243 nan 8.270 nan 0.000 0.440 26 A N 1.341 124.182 122.820 0.036 0.000 1.908 26 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 26 A C 2.231 179.768 177.584 -0.079 0.000 1.181 26 A CA 1.493 53.573 52.037 0.071 0.000 0.627 26 A CB -0.635 18.487 19.000 0.203 0.000 0.818 26 A HN 0.398 nan 8.150 nan 0.000 0.445 27 R N -0.667 119.801 120.500 -0.052 0.000 2.073 27 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 27 R C 2.118 178.257 176.300 -0.267 0.000 1.134 27 R CA 1.523 57.457 56.100 -0.276 0.000 0.952 27 R CB -0.346 29.948 30.300 -0.011 0.000 0.850 27 R HN 0.480 nan 8.270 nan 0.000 0.433 28 L N 1.326 122.479 121.223 -0.118 0.000 2.083 28 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 28 L C 1.843 178.664 176.870 -0.082 0.000 1.083 28 L CA 1.675 56.468 54.840 -0.078 0.000 0.752 28 L CB -0.611 41.432 42.059 -0.026 0.000 0.899 28 L HN 0.332 nan 8.230 nan 0.000 0.433 29 L N -0.190 120.986 121.223 -0.079 0.000 2.418 29 L HA -0.075 4.265 4.340 -0.000 0.000 0.218 29 L C 2.623 179.429 176.870 -0.108 0.000 1.125 29 L CA 0.885 55.692 54.840 -0.054 0.000 0.835 29 L CB -0.444 41.616 42.059 0.002 0.000 0.953 29 L HN 0.354 nan 8.230 nan 0.000 0.454 30 S N -0.903 114.655 115.700 -0.238 0.000 2.442 30 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 30 S C 1.953 176.461 174.600 -0.153 0.000 1.007 30 S CA 1.361 59.393 58.200 -0.280 0.000 0.965 30 S CB -0.885 61.855 63.200 -0.767 0.000 0.773 30 S HN 0.570 nan 8.310 nan 0.000 0.504 31 T N 0.057 114.535 114.554 -0.127 0.000 3.098 31 T HA 0.201 4.551 4.350 -0.000 0.000 0.266 31 T C 1.472 176.165 174.700 -0.011 0.000 1.145 31 T CA 0.520 62.583 62.100 -0.062 0.000 1.092 31 T CB -0.610 68.227 68.868 -0.052 0.000 0.908 31 T HN 0.447 nan 8.240 nan 0.000 0.526 32 L N -0.227 121.001 121.223 0.008 0.000 2.509 32 L HA 0.376 4.716 4.340 -0.000 0.000 0.222 32 L C 0.915 177.886 176.870 0.168 0.000 1.123 32 L CA 0.068 54.959 54.840 0.084 0.000 0.856 32 L CB -0.195 41.909 42.059 0.075 0.000 0.985 32 L HN 0.266 nan 8.230 nan 0.000 0.456 33 L N -0.270 121.016 121.223 0.106 0.000 2.439 33 L HA 0.241 4.581 4.340 -0.000 0.000 0.259 33 L C 0.043 176.956 176.870 0.071 0.000 1.129 33 L CA -0.481 54.441 54.840 0.137 0.000 0.803 33 L CB 0.676 42.788 42.059 0.090 0.000 1.161 33 L HN 0.071 nan 8.230 nan 0.000 0.462 34 Q N 1.151 120.986 119.800 0.058 0.000 2.274 34 Q HA 0.158 4.498 4.340 -0.000 0.000 0.256 34 Q C -0.171 175.847 176.000 0.029 0.000 0.927 34 Q CA -0.276 55.539 55.803 0.020 0.000 0.939 34 Q CB 0.895 29.630 28.738 -0.005 0.000 1.201 34 Q HN 0.570 nan 8.270 nan 0.000 0.426 35 N N 1.804 120.518 118.700 0.023 0.000 2.714 35 N HA -0.130 4.610 4.740 -0.000 0.000 0.253 35 N C -2.440 173.099 175.510 0.048 0.000 1.024 35 N CA -0.678 52.389 53.050 0.029 0.000 0.726 35 N CB -0.172 38.329 38.487 0.023 0.000 0.908 35 N HN 0.346 nan 8.380 nan 0.000 0.542 36 P HA 0.083 nan 4.420 nan 0.000 0.264 36 P C -0.669 176.715 177.300 0.139 0.000 1.193 36 P CA 0.577 63.736 63.100 0.099 0.000 0.763 36 P CB 0.641 32.378 31.700 0.061 0.000 0.810 37 K N 2.856 123.352 120.400 0.160 0.000 2.397 37 K HA 0.357 4.677 4.320 -0.000 0.000 0.253 37 K C -0.782 175.875 176.600 0.095 0.000 0.932 37 K CA -1.101 55.258 56.287 0.121 0.000 0.795 37 K CB 1.984 34.520 32.500 0.059 0.000 1.159 37 K HN 0.307 nan 8.250 nan 0.000 0.424 38 L N 3.606 124.840 121.223 0.018 0.000 2.456 38 L HA 0.104 4.444 4.340 -0.000 0.000 0.277 38 L C 0.979 177.755 176.870 -0.156 0.000 1.124 38 L CA 0.752 55.443 54.840 -0.248 0.000 0.880 38 L CB 0.267 42.179 42.059 -0.244 0.000 1.192 38 L HN 0.773 nan 8.230 nan 0.000 0.463 39 T N 0.848 115.304 114.554 -0.164 0.000 3.086 39 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 39 T C 0.566 175.216 174.700 -0.083 0.000 1.074 39 T CA -0.201 61.847 62.100 -0.087 0.000 0.988 39 T CB -0.419 68.419 68.868 -0.049 0.000 0.988 39 T HN 0.634 nan 8.240 nan 0.000 0.530 40 N N 0.701 119.326 118.700 -0.125 0.000 3.217 40 N HA 0.008 4.748 4.740 -0.000 0.000 0.236 40 N C -0.952 174.506 175.510 -0.086 0.000 1.136 40 N CA -0.228 52.779 53.050 -0.072 0.000 0.997 40 N CB 1.736 40.211 38.487 -0.020 0.000 1.658 40 N HN 0.419 nan 8.380 nan 0.000 0.527 41 E N 0.988 121.165 120.200 -0.037 0.000 2.702 41 E HA 0.070 4.420 4.350 -0.000 0.000 0.225 41 E C -0.433 176.175 176.600 0.015 0.000 0.942 41 E CA -0.443 55.940 56.400 -0.029 0.000 1.210 41 E CB 0.055 29.726 29.700 -0.048 0.000 1.143 41 E HN 0.422 nan 8.360 nan 0.000 0.544 42 N N 2.320 121.048 118.700 0.047 0.000 2.353 42 N HA -0.077 4.663 4.740 -0.000 0.000 0.248 42 N C -0.053 175.539 175.510 0.137 0.000 1.240 42 N CA 0.662 53.758 53.050 0.076 0.000 0.862 42 N CB 0.250 38.787 38.487 0.083 0.000 1.086 42 N HN 0.215 nan 8.380 nan 0.000 0.453 43 R N 2.011 122.561 120.500 0.082 0.000 3.847 43 R HA -0.235 4.105 4.340 -0.000 0.000 0.304 43 R C 0.951 177.113 176.300 -0.230 0.000 1.203 43 R CA 0.778 56.898 56.100 0.033 0.000 0.835 43 R CB -2.082 28.387 30.300 0.280 0.000 1.253 43 R HN 1.014 nan 8.270 nan 0.000 0.516 44 G N -0.877 107.829 108.800 -0.156 0.000 2.189 44 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 44 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 44 G C 0.141 174.881 174.900 -0.265 0.000 0.975 44 G CA 0.402 45.364 45.100 -0.230 0.000 0.644 44 G HN 0.373 nan 8.290 nan 0.000 0.537 45 F N 1.766 121.714 119.950 -0.003 0.000 2.652 45 F HA 0.439 4.966 4.527 -0.000 0.000 0.352 45 F C 1.372 177.155 175.800 -0.029 0.000 1.259 45 F CA -0.619 57.377 58.000 -0.007 0.000 1.249 45 F CB 0.208 39.213 39.000 0.008 0.000 1.628 45 F HN -0.009 nan 8.300 nan 0.000 0.654 46 L N 3.142 124.414 121.223 0.081 0.000 2.513 46 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 46 L C -0.143 176.713 176.870 -0.023 0.000 1.187 46 L CA -0.244 54.583 54.840 -0.021 0.000 0.895 46 L CB 0.132 42.213 42.059 0.037 0.000 1.147 46 L HN 0.129 nan 8.230 nan 0.000 0.483 47 V N 4.351 124.159 119.914 -0.178 0.000 2.443 47 V HA 0.372 4.492 4.120 -0.000 0.000 0.293 47 V C -0.688 175.255 176.094 -0.251 0.000 1.021 47 V CA -0.613 61.630 62.300 -0.095 0.000 0.848 47 V CB 1.439 33.243 31.823 -0.032 0.000 0.998 47 V HN 0.390 nan 8.190 nan 0.000 0.424 48 Y N 1.812 122.129 120.300 0.028 0.000 2.420 48 Y HA 0.718 5.268 4.550 -0.000 0.000 0.334 48 Y C 0.663 176.572 175.900 0.014 0.000 1.094 48 Y CA -0.619 57.493 58.100 0.021 0.000 1.126 48 Y CB 2.344 40.816 38.460 0.020 0.000 1.217 48 Y HN 0.505 nan 8.280 nan 0.000 0.462 49 T N 1.711 116.357 114.554 0.154 0.000 2.879 49 T HA 0.728 5.078 4.350 -0.000 0.000 0.290 49 T C -0.120 174.633 174.700 0.088 0.000 0.993 49 T CA -0.719 61.434 62.100 0.089 0.000 0.975 49 T CB 1.494 70.386 68.868 0.041 0.000 0.981 49 T HN 0.975 nan 8.240 nan 0.000 0.439 50 G N 2.031 110.875 108.800 0.073 0.000 2.753 50 G HA2 0.683 4.643 3.960 -0.000 0.000 0.303 50 G HA3 0.683 4.643 3.960 -0.000 0.000 0.303 50 G C -1.761 173.177 174.900 0.063 0.000 1.242 50 G CA -0.784 44.356 45.100 0.067 0.000 0.810 50 G HN 0.556 nan 8.290 nan 0.000 0.515 51 K N -0.963 119.479 120.400 0.070 0.000 2.281 51 K HA 0.642 4.962 4.320 -0.000 0.000 0.242 51 K C -2.061 174.625 176.600 0.143 0.000 0.971 51 K CA -0.791 55.542 56.287 0.077 0.000 0.834 51 K CB 2.830 35.351 32.500 0.035 0.000 1.181 51 K HN 0.526 nan 8.250 nan 0.000 0.435 52 Y N 0.816 121.103 120.300 -0.023 0.000 2.376 52 Y HA 0.083 4.633 4.550 -0.000 0.000 0.321 52 Y C -0.985 174.896 175.900 -0.032 0.000 1.189 52 Y CA -0.575 57.507 58.100 -0.030 0.000 1.069 52 Y CB 1.180 39.619 38.460 -0.036 0.000 1.292 52 Y HN 0.815 nan 8.280 nan 0.000 0.430 53 N N 3.826 122.382 118.700 -0.240 0.000 2.721 53 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 53 N C 0.719 176.213 175.510 -0.027 0.000 1.072 53 N CA 2.077 55.059 53.050 -0.112 0.000 0.710 53 N CB -1.016 37.491 38.487 0.032 0.000 0.993 53 N HN 1.464 nan 8.380 nan 0.000 0.547 54 G N -1.650 107.129 108.800 -0.035 0.000 2.179 54 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 54 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 54 G C -0.153 174.752 174.900 0.008 0.000 1.010 54 G CA 0.759 45.850 45.100 -0.014 0.000 0.736 54 G HN 0.553 nan 8.290 nan 0.000 0.513 55 E N -0.445 119.775 120.200 0.034 0.000 2.317 55 E HA 0.653 5.003 4.350 -0.000 0.000 0.270 55 E C -0.040 176.586 176.600 0.043 0.000 0.885 55 E CA -0.354 56.067 56.400 0.035 0.000 0.760 55 E CB 1.247 30.972 29.700 0.042 0.000 1.227 55 E HN 0.062 nan 8.360 nan 0.000 0.434 56 T N 1.770 116.337 114.554 0.020 0.000 2.832 56 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 56 T C -0.624 174.080 174.700 0.008 0.000 0.968 56 T CA -0.321 61.790 62.100 0.018 0.000 1.107 56 T CB 0.380 69.251 68.868 0.004 0.000 0.916 56 T HN 0.167 nan 8.240 nan 0.000 0.517 57 V N 2.604 122.528 119.914 0.017 0.000 2.925 57 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 57 V C -0.266 175.832 176.094 0.007 0.000 1.104 57 V CA -0.897 61.398 62.300 -0.007 0.000 0.954 57 V CB 2.660 34.471 31.823 -0.020 0.000 1.022 57 V HN 0.877 nan 8.190 nan 0.000 0.427 58 S N 3.085 118.781 115.700 -0.005 0.000 2.532 58 S HA 0.758 5.228 4.470 -0.000 0.000 0.301 58 S C -0.735 173.894 174.600 0.048 0.000 1.083 58 S CA -0.500 57.719 58.200 0.031 0.000 1.025 58 S CB 1.573 64.781 63.200 0.013 0.000 1.056 58 S HN 0.529 nan 8.310 nan 0.000 0.494 59 I N 2.225 122.858 120.570 0.104 0.000 2.410 59 I HA 0.594 4.764 4.170 -0.000 0.000 0.286 59 I C -0.183 176.031 176.117 0.163 0.000 1.009 59 I CA -0.509 60.864 61.300 0.121 0.000 1.111 59 I CB 1.450 39.521 38.000 0.119 0.000 1.262 59 I HN 0.657 nan 8.210 nan 0.000 0.443 60 A N 4.220 127.121 122.820 0.135 0.000 2.374 60 A HA 0.806 5.126 4.320 -0.000 0.000 0.317 60 A C -0.314 177.341 177.584 0.119 0.000 1.094 60 A CA -0.515 51.599 52.037 0.130 0.000 0.765 60 A CB 1.421 20.488 19.000 0.112 0.000 1.268 60 A HN 0.563 nan 8.150 nan 0.000 0.438 61 T N 1.868 116.504 114.554 0.137 0.000 2.806 61 T HA 0.375 4.725 4.350 -0.000 0.000 0.290 61 T C 0.857 175.700 174.700 0.239 0.000 0.966 61 T CA 0.041 62.211 62.100 0.115 0.000 1.060 61 T CB 0.173 69.126 68.868 0.142 0.000 0.927 61 T HN 0.769 nan 8.240 nan 0.000 0.485 62 H N 1.008 120.191 119.070 0.188 0.000 2.893 62 H HA 0.439 4.995 4.556 -0.000 0.000 0.270 62 H C 0.957 176.437 175.328 0.253 0.000 1.095 62 H CA -0.318 55.825 56.048 0.157 0.000 1.186 62 H CB 0.082 29.847 29.762 0.005 0.000 1.562 62 H HN 0.870 nan 8.280 nan 0.000 0.536 63 G N 1.881 110.865 108.800 0.307 0.000 2.645 63 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 63 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 63 G C -0.575 174.463 174.900 0.230 0.000 1.322 63 G CA -0.015 45.214 45.100 0.215 0.000 0.898 63 G HN 0.336 nan 8.290 nan 0.000 0.573 64 I N 1.724 122.367 120.570 0.122 0.000 2.404 64 I HA 0.623 4.793 4.170 -0.000 0.000 0.293 64 I C 0.810 176.955 176.117 0.046 0.000 0.992 64 I CA 0.296 61.642 61.300 0.077 0.000 1.149 64 I CB 1.181 39.184 38.000 0.005 0.000 1.315 64 I HN 2.101 nan 8.210 nan 0.000 0.446 65 G N 3.520 112.325 108.800 0.009 0.000 2.629 65 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.686 65 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.686 65 G C 0.496 175.349 174.900 -0.079 0.000 1.232 65 G CA -0.440 44.643 45.100 -0.029 0.000 0.803 65 G HN 0.960 nan 8.290 nan 0.000 0.638 66 G N 0.572 109.312 108.800 -0.101 0.000 2.446 66 G HA2 0.012 3.972 3.960 -0.000 0.000 0.217 66 G HA3 0.012 3.972 3.960 -0.000 0.000 0.217 66 G C 0.147 174.960 174.900 -0.145 0.000 1.168 66 G CA 2.132 47.135 45.100 -0.162 0.000 0.771 66 G HN 0.697 nan 8.290 nan 0.000 0.551 67 P HA -0.100 nan 4.420 nan 0.000 0.215 67 P C 2.311 179.562 177.300 -0.081 0.000 1.153 67 P CA 1.852 64.909 63.100 -0.072 0.000 0.853 67 P CB -0.075 31.602 31.700 -0.039 0.000 0.788 68 S N -1.191 114.479 115.700 -0.051 0.000 2.355 68 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 68 S C 1.874 176.416 174.600 -0.097 0.000 1.031 68 S CA 0.828 59.014 58.200 -0.022 0.000 0.993 68 S CB -0.989 62.278 63.200 0.111 0.000 0.859 68 S HN -0.009 nan 8.310 nan 0.000 0.453 69 I N 1.104 121.599 120.570 -0.125 0.000 2.394 69 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 69 I C 2.344 178.320 176.117 -0.234 0.000 1.136 69 I CA 1.163 62.330 61.300 -0.223 0.000 1.425 69 I CB -0.454 37.286 38.000 -0.432 0.000 1.079 69 I HN 0.402 nan 8.210 nan 0.000 0.425 70 A N 1.085 123.792 122.820 -0.189 0.000 1.902 70 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 70 A C 2.231 179.752 177.584 -0.106 0.000 1.181 70 A CA 1.784 53.743 52.037 -0.130 0.000 0.623 70 A CB -0.866 18.105 19.000 -0.049 0.000 0.818 70 A HN 0.511 nan 8.150 nan 0.000 0.443 71 I N -0.578 119.893 120.570 -0.165 0.000 2.179 71 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 71 I C 2.379 178.332 176.117 -0.273 0.000 1.088 71 I CA 1.194 62.357 61.300 -0.228 0.000 1.357 71 I CB -0.250 37.498 38.000 -0.421 0.000 1.051 71 I HN 0.166 nan 8.210 nan 0.000 0.409 72 V N 1.014 120.712 119.914 -0.360 0.000 2.343 72 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 72 V C 2.350 178.276 176.094 -0.280 0.000 1.051 72 V CA 1.680 63.764 62.300 -0.360 0.000 1.036 72 V CB -0.461 31.151 31.823 -0.353 0.000 0.654 72 V HN 0.355 nan 8.190 nan 0.000 0.451 73 L N -0.597 120.418 121.223 -0.347 0.000 2.017 73 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 73 L C 2.755 179.366 176.870 -0.431 0.000 1.073 73 L CA 1.470 55.943 54.840 -0.612 0.000 0.745 73 L CB -0.700 40.947 42.059 -0.687 0.000 0.894 73 L HN 0.323 nan 8.230 nan 0.000 0.432 74 E N 0.316 120.457 120.200 -0.098 0.000 2.085 74 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 74 E C 2.050 178.671 176.600 0.034 0.000 0.994 74 E CA 1.455 57.922 56.400 0.112 0.000 0.801 74 E CB -0.107 29.683 29.700 0.149 0.000 0.743 74 E HN 0.595 nan 8.360 nan 0.000 0.453 75 E N 0.401 120.580 120.200 -0.034 0.000 2.107 75 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 75 E C 2.386 178.970 176.600 -0.025 0.000 0.982 75 E CA 0.361 56.752 56.400 -0.016 0.000 0.809 75 E CB -0.047 29.638 29.700 -0.025 0.000 0.756 75 E HN 0.188 nan 8.360 nan 0.000 0.459 76 L N 0.747 121.936 121.223 -0.056 0.000 2.083 76 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 76 L C 2.600 179.459 176.870 -0.018 0.000 1.083 76 L CA 0.975 55.809 54.840 -0.011 0.000 0.752 76 L CB -0.450 41.657 42.059 0.081 0.000 0.899 76 L HN 0.135 nan 8.230 nan 0.000 0.433 77 A N -0.252 122.533 122.820 -0.058 0.000 1.933 77 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 77 A C 2.243 179.855 177.584 0.047 0.000 1.175 77 A CA 1.628 53.629 52.037 -0.060 0.000 0.628 77 A CB -0.477 18.464 19.000 -0.098 0.000 0.814 77 A HN 0.377 nan 8.150 nan 0.000 0.444 78 M N -0.750 118.886 119.600 0.060 0.000 2.460 78 M HA 0.064 4.544 4.480 -0.000 0.000 0.263 78 M C 0.954 177.273 176.300 0.032 0.000 1.071 78 M CA 0.850 56.188 55.300 0.064 0.000 1.096 78 M CB -0.122 32.515 32.600 0.061 0.000 1.408 78 M HN 0.289 nan 8.290 nan 0.000 0.463 79 L N -0.953 120.276 121.223 0.011 0.000 2.700 79 L HA 0.299 4.639 4.340 -0.000 0.000 0.234 79 L C 1.155 178.015 176.870 -0.016 0.000 1.156 79 L CA 0.062 54.900 54.840 -0.002 0.000 0.946 79 L CB 0.049 42.103 42.059 -0.009 0.000 1.216 79 L HN 0.544 nan 8.230 nan 0.000 0.493 80 G N -0.079 108.711 108.800 -0.017 0.000 2.184 80 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.206 80 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.206 80 G C 0.359 175.202 174.900 -0.094 0.000 0.995 80 G CA -0.134 44.946 45.100 -0.035 0.000 0.651 80 G HN 0.416 nan 8.290 nan 0.000 0.511 81 A N 0.600 123.330 122.820 -0.150 0.000 2.388 81 A HA 0.681 5.001 4.320 -0.000 0.000 0.257 81 A C 0.997 178.309 177.584 -0.454 0.000 1.095 81 A CA 0.693 52.522 52.037 -0.347 0.000 0.791 81 A CB 0.113 18.873 19.000 -0.400 0.000 1.029 81 A HN 1.117 nan 8.150 nan 0.000 0.489 82 N N 0.145 118.505 118.700 -0.566 0.000 1.986 82 N HA 0.139 4.879 4.740 -0.000 0.000 0.227 82 N C -1.169 174.140 175.510 -0.335 0.000 1.387 82 N CA -0.106 52.739 53.050 -0.340 0.000 0.810 82 N CB 0.843 39.312 38.487 -0.029 0.000 1.140 82 N HN 0.268 nan 8.380 nan 0.000 0.504 83 V N 1.958 121.491 119.914 -0.635 0.000 2.482 83 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 83 V C -1.516 174.243 176.094 -0.559 0.000 1.026 83 V CA -0.480 61.603 62.300 -0.361 0.000 0.856 83 V CB 0.875 32.585 31.823 -0.189 0.000 1.001 83 V HN 0.093 nan 8.190 nan 0.000 0.424 84 F N 4.954 124.907 119.950 0.004 0.000 2.507 84 F HA 0.678 5.205 4.527 -0.000 0.000 0.325 84 F C -0.042 175.792 175.800 0.057 0.000 1.116 84 F CA -0.684 57.318 58.000 0.004 0.000 0.930 84 F CB 1.903 40.891 39.000 -0.020 0.000 1.146 84 F HN 0.219 nan 8.300 nan 0.000 0.447 85 I N 3.389 124.093 120.570 0.225 0.000 2.411 85 I HA 0.355 4.525 4.170 -0.000 0.000 0.284 85 I C -0.276 175.967 176.117 0.211 0.000 1.012 85 I CA -0.706 60.706 61.300 0.187 0.000 1.119 85 I CB 1.779 39.840 38.000 0.102 0.000 1.261 85 I HN 0.581 nan 8.210 nan 0.000 0.448 86 R N 5.502 126.137 120.500 0.225 0.000 2.340 86 R HA 0.212 4.552 4.340 -0.000 0.000 0.300 86 R C -1.613 174.861 176.300 0.291 0.000 1.069 86 R CA -0.133 56.108 56.100 0.235 0.000 0.984 86 R CB 0.738 31.126 30.300 0.147 0.000 1.003 86 R HN 0.506 nan 8.270 nan 0.000 0.459 87 Y N 4.180 124.556 120.300 0.127 0.000 2.426 87 Y HA 0.495 5.045 4.550 -0.000 0.000 0.325 87 Y C -0.486 175.477 175.900 0.105 0.000 0.989 87 Y CA -0.679 57.489 58.100 0.114 0.000 1.284 87 Y CB 1.154 39.674 38.460 0.099 0.000 1.104 87 Y HN 0.798 nan 8.280 nan 0.000 0.481 88 G N 2.167 110.914 108.800 -0.089 0.000 3.175 88 G HA2 0.606 4.566 3.960 -0.000 0.000 0.255 88 G HA3 0.606 4.566 3.960 -0.000 0.000 0.255 88 G C -1.149 173.640 174.900 -0.185 0.000 1.352 88 G CA -0.909 44.114 45.100 -0.129 0.000 1.037 88 G HN 0.365 nan 8.290 nan 0.000 0.556 89 T N -0.576 113.917 114.554 -0.102 0.000 2.885 89 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 89 T C -0.508 174.174 174.700 -0.029 0.000 1.019 89 T CA -0.369 61.685 62.100 -0.077 0.000 1.010 89 T CB 1.808 70.635 68.868 -0.068 0.000 1.022 89 T HN 0.662 nan 8.240 nan 0.000 0.466 90 T N 0.088 114.630 114.554 -0.019 0.000 2.821 90 T HA 0.665 5.015 4.350 -0.000 0.000 0.306 90 T C -0.941 173.754 174.700 -0.008 0.000 1.313 90 T CA -0.548 61.548 62.100 -0.006 0.000 1.012 90 T CB 1.460 70.327 68.868 -0.001 0.000 1.298 90 T HN 0.853 nan 8.240 nan 0.000 0.502 91 G N 1.408 110.204 108.800 -0.006 0.000 2.384 91 G HA2 0.643 4.603 3.960 -0.000 0.000 0.316 91 G HA3 0.643 4.603 3.960 -0.000 0.000 0.316 91 G C 0.041 174.933 174.900 -0.013 0.000 1.160 91 G CA -0.173 44.919 45.100 -0.013 0.000 0.936 91 G HN 0.978 nan 8.290 nan 0.000 0.455 92 A N 2.236 125.029 122.820 -0.045 0.000 2.445 92 A HA 0.463 4.783 4.320 -0.000 0.000 0.242 92 A C 0.987 178.534 177.584 -0.062 0.000 1.075 92 A CA -0.226 51.760 52.037 -0.084 0.000 0.777 92 A CB 0.409 19.311 19.000 -0.163 0.000 1.013 92 A HN 0.748 nan 8.150 nan 0.000 0.493 93 L N 1.856 123.037 121.223 -0.070 0.000 2.693 93 L HA 0.169 4.509 4.340 -0.000 0.000 0.235 93 L C -0.152 176.658 176.870 -0.100 0.000 1.127 93 L CA 0.041 54.864 54.840 -0.029 0.000 0.914 93 L CB 0.070 42.146 42.059 0.027 0.000 1.193 93 L HN 0.627 nan 8.230 nan 0.000 0.502 94 V N -5.249 114.521 119.914 -0.239 0.000 2.680 94 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 94 V C -2.152 173.681 176.094 -0.434 0.000 1.052 94 V CA -1.797 60.282 62.300 -0.368 0.000 0.908 94 V CB 1.603 33.034 31.823 -0.654 0.000 1.001 94 V HN -0.168 nan 8.190 nan 0.000 0.431 95 P HA -0.143 nan 4.420 nan 0.000 0.216 95 P C 1.318 178.532 177.300 -0.144 0.000 1.153 95 P CA 1.931 64.944 63.100 -0.145 0.000 0.858 95 P CB -0.187 31.502 31.700 -0.019 0.000 0.789 96 Y N -1.745 118.513 120.300 -0.070 0.000 2.616 96 Y HA 0.166 4.716 4.550 -0.000 0.000 0.296 96 Y C 0.711 176.524 175.900 -0.146 0.000 1.154 96 Y CA -0.533 57.526 58.100 -0.068 0.000 1.325 96 Y CB -1.433 37.009 38.460 -0.030 0.000 1.007 96 Y HN -0.135 nan 8.280 nan 0.000 0.542 97 I N 2.999 123.296 120.570 -0.455 0.000 2.325 97 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 97 I C -0.404 175.613 176.117 -0.166 0.000 1.019 97 I CA -0.377 60.650 61.300 -0.455 0.000 1.302 97 I CB 0.486 38.069 38.000 -0.695 0.000 1.401 97 I HN 0.187 nan 8.210 nan 0.000 0.485 98 N N 6.776 125.467 118.700 -0.015 0.000 2.508 98 N HA 0.419 5.159 4.740 -0.000 0.000 0.285 98 N C -0.357 175.148 175.510 -0.009 0.000 1.144 98 N CA -0.628 52.427 53.050 0.008 0.000 0.978 98 N CB 1.599 40.121 38.487 0.059 0.000 1.180 98 N HN 0.398 nan 8.380 nan 0.000 0.484 99 L N 0.550 121.761 121.223 -0.020 0.000 2.525 99 L HA 0.076 4.416 4.340 -0.000 0.000 0.278 99 L C 1.646 178.488 176.870 -0.047 0.000 1.218 99 L CA 0.405 55.225 54.840 -0.034 0.000 0.878 99 L CB -0.077 41.968 42.059 -0.023 0.000 1.127 99 L HN 0.903 nan 8.230 nan 0.000 0.492 100 G N 1.478 110.223 108.800 -0.091 0.000 2.225 100 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 100 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 100 G C 0.245 174.940 174.900 -0.341 0.000 0.988 100 G CA -0.057 44.952 45.100 -0.152 0.000 0.625 100 G HN 0.648 nan 8.290 nan 0.000 0.527 101 E N -0.668 119.394 120.200 -0.230 0.000 2.312 101 E HA 0.597 4.947 4.350 -0.000 0.000 0.259 101 E C -0.477 175.923 176.600 -0.334 0.000 1.122 101 E CA -0.591 55.680 56.400 -0.215 0.000 0.922 101 E CB 0.605 30.409 29.700 0.173 0.000 1.109 101 E HN 0.379 nan 8.360 nan 0.000 0.442 102 Y N -0.320 120.166 120.300 0.309 0.000 2.528 102 Y HA 0.501 5.051 4.550 -0.000 0.000 0.335 102 Y C 0.036 176.093 175.900 0.261 0.000 1.093 102 Y CA -0.859 57.395 58.100 0.256 0.000 1.134 102 Y CB 1.107 39.710 38.460 0.239 0.000 1.253 102 Y HN 0.223 nan 8.280 nan 0.000 0.478 103 I N 3.306 124.062 120.570 0.309 0.000 2.418 103 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 103 I C -0.967 175.220 176.117 0.117 0.000 1.008 103 I CA -0.494 60.950 61.300 0.240 0.000 1.104 103 I CB 1.370 39.474 38.000 0.174 0.000 1.264 103 I HN 0.452 nan 8.210 nan 0.000 0.438 104 I N 6.948 127.553 120.570 0.059 0.000 2.304 104 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 104 I C -0.066 176.080 176.117 0.049 0.000 1.018 104 I CA -0.696 60.567 61.300 -0.061 0.000 1.260 104 I CB 1.328 39.186 38.000 -0.236 0.000 1.390 104 I HN 0.196 nan 8.210 nan 0.000 0.475 105 V N 5.694 125.667 119.914 0.098 0.000 2.508 105 V HA 0.059 4.179 4.120 -0.000 0.000 0.281 105 V C 1.263 177.433 176.094 0.127 0.000 1.041 105 V CA 0.032 62.438 62.300 0.177 0.000 1.016 105 V CB 0.980 32.990 31.823 0.310 0.000 0.984 105 V HN 0.919 nan 8.190 nan 0.000 0.478 106 T N 0.327 114.947 114.554 0.111 0.000 3.023 106 T HA 0.514 4.864 4.350 -0.000 0.000 0.253 106 T C 0.608 175.330 174.700 0.036 0.000 1.038 106 T CA 0.372 62.495 62.100 0.037 0.000 0.962 106 T CB 0.470 69.376 68.868 0.062 0.000 1.018 106 T HN 1.155 nan 8.240 nan 0.000 0.521 107 G N -0.092 108.810 108.800 0.171 0.000 2.387 107 G HA2 0.584 4.544 3.960 -0.000 0.000 0.294 107 G HA3 0.584 4.544 3.960 -0.000 0.000 0.294 107 G C -2.065 173.055 174.900 0.366 0.000 1.509 107 G CA -0.409 44.831 45.100 0.233 0.000 0.806 107 G HN 0.629 nan 8.290 nan 0.000 0.546 108 A N 0.245 123.294 122.820 0.381 0.000 2.359 108 A HA 0.855 5.175 4.320 -0.000 0.000 0.303 108 A C 0.044 177.810 177.584 0.304 0.000 1.066 108 A CA -0.327 51.881 52.037 0.285 0.000 0.730 108 A CB 1.547 20.658 19.000 0.184 0.000 1.211 108 A HN 1.224 nan 8.150 nan 0.000 0.439 109 S N 0.926 116.785 115.700 0.264 0.000 2.610 109 S HA 0.785 5.255 4.470 -0.000 0.000 0.273 109 S C -0.709 174.108 174.600 0.362 0.000 1.274 109 S CA -0.069 58.297 58.200 0.276 0.000 1.023 109 S CB 0.574 63.951 63.200 0.294 0.000 0.962 109 S HN 1.053 nan 8.310 nan 0.000 0.523 110 Y N -0.975 119.397 120.300 0.121 0.000 2.677 110 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 110 Y C -1.269 174.692 175.900 0.102 0.000 1.196 110 Y CA -1.362 56.785 58.100 0.077 0.000 1.059 110 Y CB 0.500 38.823 38.460 -0.229 0.000 1.315 110 Y HN 0.393 nan 8.280 nan 0.000 0.455 111 N N 2.306 121.159 118.700 0.255 0.000 2.479 111 N HA 0.245 4.985 4.740 -0.000 0.000 0.285 111 N C -0.700 174.903 175.510 0.156 0.000 1.075 111 N CA -0.490 52.656 53.050 0.159 0.000 0.967 111 N CB 1.649 40.304 38.487 0.280 0.000 1.137 111 N HN 0.763 nan 8.380 nan 0.000 0.472 112 Q N 0.198 120.026 119.800 0.047 0.000 2.584 112 Q HA 0.429 4.769 4.340 -0.000 0.000 0.218 112 Q C 0.745 176.899 176.000 0.258 0.000 1.079 112 Q CA 0.365 56.264 55.803 0.159 0.000 1.008 112 Q CB 0.400 29.184 28.738 0.078 0.000 1.267 112 Q HN 0.834 nan 8.270 nan 0.000 0.586 113 G N -1.511 107.478 108.800 0.314 0.000 2.396 113 G HA2 0.092 4.052 3.960 -0.000 0.000 0.254 113 G HA3 0.092 4.052 3.960 -0.000 0.000 0.254 113 G C 0.369 175.478 174.900 0.349 0.000 1.248 113 G CA -0.300 44.955 45.100 0.258 0.000 1.033 113 G HN 1.061 nan 8.290 nan 0.000 0.502 114 G N -0.255 108.690 108.800 0.242 0.000 2.990 114 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.359 114 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.359 114 G C 1.819 176.826 174.900 0.178 0.000 0.951 114 G CA 2.633 47.852 45.100 0.199 0.000 0.794 114 G HN 1.961 nan 8.290 nan 0.000 0.982 115 L N -0.474 120.784 121.223 0.058 0.000 2.043 115 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 115 L C 2.924 179.764 176.870 -0.049 0.000 1.075 115 L CA 2.512 57.305 54.840 -0.078 0.000 0.752 115 L CB -0.328 41.568 42.059 -0.273 0.000 0.891 115 L HN 0.449 nan 8.230 nan 0.000 0.432 116 F N -1.528 118.529 119.950 0.178 0.000 2.171 116 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 116 F C 2.363 178.299 175.800 0.227 0.000 1.090 116 F CA 1.674 59.782 58.000 0.180 0.000 1.293 116 F CB -0.795 38.320 39.000 0.191 0.000 1.013 116 F HN 0.143 nan 8.300 nan 0.000 0.486 117 Y N 1.240 121.700 120.300 0.267 0.000 2.200 117 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 117 Y C 2.307 178.263 175.900 0.093 0.000 1.137 117 Y CA 1.510 59.710 58.100 0.167 0.000 1.163 117 Y CB -0.723 37.816 38.460 0.132 0.000 0.988 117 Y HN 0.106 nan 8.280 nan 0.000 0.518 118 Q N -1.527 118.246 119.800 -0.045 0.000 2.119 118 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 118 Q C 1.839 177.689 176.000 -0.249 0.000 0.972 118 Q CA 1.849 57.505 55.803 -0.245 0.000 0.847 118 Q CB -0.286 28.321 28.738 -0.218 0.000 0.903 118 Q HN 0.562 nan 8.270 nan 0.000 0.433 119 Y N -0.020 120.214 120.300 -0.109 0.000 2.269 119 Y HA -0.037 4.513 4.550 -0.000 0.000 0.294 119 Y C 1.911 177.768 175.900 -0.071 0.000 1.120 119 Y CA 0.757 58.798 58.100 -0.098 0.000 1.159 119 Y CB 0.162 38.557 38.460 -0.108 0.000 1.024 119 Y HN 0.007 nan 8.280 nan 0.000 0.532 120 L N -0.924 120.389 121.223 0.151 0.000 2.341 120 L HA -0.012 4.328 4.340 -0.000 0.000 0.214 120 L C 0.885 177.774 176.870 0.032 0.000 1.115 120 L CA 0.768 55.674 54.840 0.110 0.000 0.820 120 L CB -0.207 41.962 42.059 0.183 0.000 0.944 120 L HN 0.189 nan 8.230 nan 0.000 0.452 121 R N -0.372 120.077 120.500 -0.086 0.000 3.840 121 R HA -0.175 4.165 4.340 -0.000 0.000 0.464 121 R C -0.354 175.910 176.300 -0.059 0.000 0.986 121 R CA 1.192 57.172 56.100 -0.200 0.000 1.305 121 R CB -1.822 28.417 30.300 -0.103 0.000 1.950 121 R HN 0.647 nan 8.270 nan 0.000 0.526 122 D N -1.932 118.557 120.400 0.147 0.000 2.779 122 D HA 0.106 4.746 4.640 -0.000 0.000 0.331 122 D C -0.651 175.859 176.300 0.350 0.000 1.331 122 D CA -0.911 53.280 54.000 0.319 0.000 0.866 122 D CB -0.163 40.745 40.800 0.179 0.000 1.409 122 D HN -0.116 nan 8.370 nan 0.000 0.486 123 N N -0.453 118.394 118.700 0.245 0.000 2.327 123 N HA 0.385 5.125 4.740 -0.000 0.000 0.231 123 N C -0.087 175.503 175.510 0.133 0.000 1.130 123 N CA -0.096 53.068 53.050 0.189 0.000 0.845 123 N CB 0.513 39.062 38.487 0.103 0.000 1.073 123 N HN 0.560 nan 8.380 nan 0.000 0.496 124 A N 0.185 123.087 122.820 0.137 0.000 2.498 124 A HA 0.095 4.415 4.320 -0.000 0.000 0.239 124 A C 0.482 178.133 177.584 0.111 0.000 1.068 124 A CA -0.041 52.056 52.037 0.101 0.000 0.766 124 A CB 0.231 19.288 19.000 0.096 0.000 1.003 124 A HN 0.430 nan 8.150 nan 0.000 0.497 125 C N 3.826 123.163 119.300 0.062 0.000 2.183 125 C HA 0.359 4.819 4.460 -0.000 0.000 0.409 125 C C 0.613 175.665 174.990 0.103 0.000 1.022 125 C CA -0.638 58.408 59.018 0.048 0.000 1.367 125 C CB -1.963 25.748 27.740 -0.049 0.000 1.650 125 C HN 0.568 nan 8.230 nan 0.000 0.499 126 V N 3.648 123.666 119.914 0.173 0.000 2.572 126 V HA 0.242 4.362 4.120 -0.000 0.000 0.291 126 V C 1.041 177.235 176.094 0.167 0.000 1.039 126 V CA -0.105 62.282 62.300 0.145 0.000 1.055 126 V CB 0.730 32.638 31.823 0.142 0.000 0.969 126 V HN 0.886 nan 8.190 nan 0.000 0.482 127 A N 4.303 127.192 122.820 0.115 0.000 2.537 127 A HA 0.193 4.513 4.320 -0.000 0.000 0.260 127 A C 0.790 178.458 177.584 0.140 0.000 1.082 127 A CA 0.459 52.566 52.037 0.116 0.000 0.765 127 A CB -0.035 19.006 19.000 0.068 0.000 1.019 127 A HN 0.841 nan 8.150 nan 0.000 0.507 128 S N 2.864 118.687 115.700 0.205 0.000 2.695 128 S HA 0.494 4.964 4.470 -0.000 0.000 0.275 128 S C 0.279 175.035 174.600 0.260 0.000 1.203 128 S CA 0.051 58.403 58.200 0.254 0.000 1.061 128 S CB -0.683 62.685 63.200 0.280 0.000 1.152 128 S HN 1.058 nan 8.310 nan 0.000 0.495 129 T N 2.413 116.994 114.554 0.046 0.000 2.916 129 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 129 T C -3.102 171.205 174.700 -0.655 0.000 1.055 129 T CA -2.043 59.898 62.100 -0.265 0.000 1.009 129 T CB 1.896 70.700 68.868 -0.108 0.000 1.118 129 T HN 0.291 nan 8.240 nan 0.000 0.497 130 P HA 0.316 nan 4.420 nan 0.000 0.279 130 P C -0.783 176.359 177.300 -0.264 0.000 1.276 130 P CA -0.346 62.259 63.100 -0.826 0.000 0.801 130 P CB 0.519 31.720 31.700 -0.832 0.000 1.127 131 D N -0.635 119.702 120.400 -0.105 0.000 2.425 131 D HA -0.016 4.624 4.640 -0.000 0.000 0.247 131 D C 0.961 177.275 176.300 0.023 0.000 1.147 131 D CA -0.072 53.931 54.000 0.005 0.000 0.879 131 D CB -0.059 40.767 40.800 0.043 0.000 1.179 131 D HN 0.223 nan 8.370 nan 0.000 0.456 132 F N 3.280 123.194 119.950 -0.061 0.000 2.075 132 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 132 F C 1.874 177.654 175.800 -0.034 0.000 1.113 132 F CA 1.546 59.517 58.000 -0.050 0.000 1.218 132 F CB 0.062 39.040 39.000 -0.036 0.000 0.984 132 F HN 0.533 nan 8.300 nan 0.000 0.472 133 E N 0.116 120.363 120.200 0.079 0.000 2.058 133 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 133 E C 2.077 178.615 176.600 -0.104 0.000 0.997 133 E CA 1.534 57.918 56.400 -0.028 0.000 0.801 133 E CB -0.499 29.242 29.700 0.069 0.000 0.746 133 E HN 0.376 nan 8.360 nan 0.000 0.450 134 L N 0.958 122.147 121.223 -0.057 0.000 2.083 134 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 134 L C 2.253 179.064 176.870 -0.099 0.000 1.083 134 L CA 1.817 56.625 54.840 -0.054 0.000 0.752 134 L CB -0.545 41.509 42.059 -0.009 0.000 0.899 134 L HN 0.046 nan 8.230 nan 0.000 0.433 135 T N -0.343 114.123 114.554 -0.147 0.000 2.746 135 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 135 T C 1.727 176.287 174.700 -0.234 0.000 1.039 135 T CA 1.405 63.398 62.100 -0.179 0.000 1.142 135 T CB -0.298 68.454 68.868 -0.194 0.000 0.866 135 T HN 0.337 nan 8.240 nan 0.000 0.444 136 N N 1.091 119.595 118.700 -0.326 0.000 2.166 136 N HA -0.020 4.720 4.740 -0.000 0.000 0.186 136 N C 1.828 177.228 175.510 -0.183 0.000 1.019 136 N CA 0.912 53.780 53.050 -0.302 0.000 0.856 136 N CB -0.109 38.138 38.487 -0.401 0.000 0.993 136 N HN 0.452 nan 8.380 nan 0.000 0.426 137 K N 0.627 120.942 120.400 -0.142 0.000 2.097 137 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 137 K C 2.092 178.651 176.600 -0.068 0.000 1.050 137 K CA 0.554 56.790 56.287 -0.085 0.000 0.938 137 K CB -0.107 32.357 32.500 -0.060 0.000 0.718 137 K HN 0.135 nan 8.250 nan 0.000 0.442 138 L N 0.625 121.799 121.223 -0.082 0.000 2.046 138 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 138 L C 2.338 179.155 176.870 -0.088 0.000 1.077 138 L CA 0.995 55.810 54.840 -0.042 0.000 0.747 138 L CB -0.438 41.553 42.059 -0.113 0.000 0.896 138 L HN 0.001 nan 8.230 nan 0.000 0.432 139 V N -0.546 119.226 119.914 -0.237 0.000 2.287 139 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 139 V C 2.543 178.530 176.094 -0.178 0.000 1.053 139 V CA 2.437 64.506 62.300 -0.385 0.000 1.027 139 V CB -0.806 30.838 31.823 -0.298 0.000 0.646 139 V HN 0.499 nan 8.190 nan 0.000 0.447 140 T N -0.279 114.224 114.554 -0.086 0.000 2.684 140 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 140 T C 2.122 176.820 174.700 -0.002 0.000 1.036 140 T CA 1.944 64.029 62.100 -0.025 0.000 1.148 140 T CB -0.295 68.555 68.868 -0.030 0.000 0.863 140 T HN 0.504 nan 8.240 nan 0.000 0.436 141 S N 0.775 116.473 115.700 -0.003 0.000 2.368 141 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 141 S C 1.673 176.230 174.600 -0.072 0.000 1.029 141 S CA 0.909 59.090 58.200 -0.032 0.000 0.988 141 S CB -0.445 62.730 63.200 -0.043 0.000 0.838 141 S HN 0.387 nan 8.310 nan 0.000 0.462 142 F N 1.394 121.247 119.950 -0.161 0.000 2.259 142 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 142 F C 2.791 178.624 175.800 0.055 0.000 1.088 142 F CA 0.833 58.762 58.000 -0.118 0.000 1.358 142 F CB -0.574 38.289 39.000 -0.228 0.000 1.040 142 F HN 0.171 nan 8.300 nan 0.000 0.505 143 S N -0.358 115.489 115.700 0.245 0.000 2.387 143 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 143 S C 2.174 176.839 174.600 0.107 0.000 1.026 143 S CA 0.984 59.340 58.200 0.260 0.000 0.972 143 S CB -0.227 63.122 63.200 0.249 0.000 0.814 143 S HN 0.300 nan 8.310 nan 0.000 0.477 144 K N 0.251 120.679 120.400 0.047 0.000 2.280 144 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 144 K C 1.631 178.222 176.600 -0.016 0.000 1.047 144 K CA 0.810 57.101 56.287 0.007 0.000 0.942 144 K CB 0.040 32.531 32.500 -0.014 0.000 0.739 144 K HN 0.244 nan 8.250 nan 0.000 0.457 145 R N 0.378 120.853 120.500 -0.042 0.000 2.427 145 R HA 0.143 4.483 4.340 -0.000 0.000 0.262 145 R C -0.366 175.925 176.300 -0.015 0.000 0.943 145 R CA -0.078 55.982 56.100 -0.066 0.000 1.081 145 R CB 0.278 30.474 30.300 -0.173 0.000 1.166 145 R HN 0.206 nan 8.270 nan 0.000 0.534 146 N N 1.171 119.892 118.700 0.034 0.000 2.727 146 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 146 N C -0.795 174.774 175.510 0.099 0.000 1.048 146 N CA 0.951 54.038 53.050 0.062 0.000 0.714 146 N CB -1.149 37.360 38.487 0.037 0.000 0.959 146 N HN 0.295 nan 8.380 nan 0.000 0.544 147 L N 0.422 121.742 121.223 0.161 0.000 2.343 147 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 147 L C 0.961 178.037 176.870 0.343 0.000 1.056 147 L CA -0.585 54.424 54.840 0.281 0.000 0.804 147 L CB 1.112 43.319 42.059 0.247 0.000 1.203 147 L HN -0.164 nan 8.230 nan 0.000 0.440 148 K N 3.334 123.926 120.400 0.320 0.000 2.316 148 K HA 0.329 4.649 4.320 -0.000 0.000 0.289 148 K C -1.180 175.553 176.600 0.222 0.000 1.070 148 K CA -0.235 56.113 56.287 0.101 0.000 0.928 148 K CB 0.555 33.091 32.500 0.060 0.000 1.039 148 K HN 0.381 nan 8.250 nan 0.000 0.480 149 Y N 0.465 120.767 120.300 0.004 0.000 2.605 149 Y HA 0.585 5.135 4.550 -0.000 0.000 0.343 149 Y C -1.305 174.423 175.900 -0.287 0.000 1.036 149 Y CA -1.627 56.489 58.100 0.028 0.000 1.065 149 Y CB 0.878 39.370 38.460 0.053 0.000 1.288 149 Y HN 0.308 nan 8.280 nan 0.000 0.481 150 Y N 0.304 120.803 120.300 0.330 0.000 2.477 150 Y HA 0.649 5.199 4.550 -0.000 0.000 0.347 150 Y C -0.924 175.139 175.900 0.271 0.000 0.981 150 Y CA -1.506 56.744 58.100 0.250 0.000 1.033 150 Y CB 2.345 40.935 38.460 0.218 0.000 1.245 150 Y HN 0.561 nan 8.280 nan 0.000 0.455 151 V N 2.497 122.629 119.914 0.363 0.000 2.398 151 V HA 0.958 5.078 4.120 -0.000 0.000 0.286 151 V C 0.187 176.404 176.094 0.204 0.000 1.026 151 V CA -0.207 62.233 62.300 0.233 0.000 0.868 151 V CB 0.978 32.906 31.823 0.175 0.000 0.982 151 V HN 0.991 nan 8.190 nan 0.000 0.443 152 G N 3.556 112.458 108.800 0.169 0.000 2.349 152 G HA2 0.291 4.250 3.960 -0.000 0.000 0.294 152 G HA3 0.291 4.250 3.960 -0.000 0.000 0.294 152 G C -1.610 173.377 174.900 0.145 0.000 1.380 152 G CA -0.898 44.294 45.100 0.154 0.000 0.811 152 G HN 0.468 nan 8.290 nan 0.000 0.519 153 N N -0.765 118.019 118.700 0.141 0.000 2.445 153 N HA 0.617 5.357 4.740 -0.000 0.000 0.264 153 N C 0.227 175.823 175.510 0.144 0.000 1.227 153 N CA -0.014 53.129 53.050 0.155 0.000 0.963 153 N CB 1.775 40.353 38.487 0.153 0.000 1.188 153 N HN 1.097 nan 8.380 nan 0.000 0.491 154 V N -2.019 117.982 119.914 0.146 0.000 3.040 154 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 154 V C -0.939 175.215 176.094 0.100 0.000 1.115 154 V CA -1.113 61.248 62.300 0.102 0.000 0.998 154 V CB 1.807 33.662 31.823 0.054 0.000 1.042 154 V HN 0.441 nan 8.190 nan 0.000 0.433 155 F N 2.516 122.371 119.950 -0.158 0.000 2.405 155 F HA 0.729 5.256 4.527 -0.000 0.000 0.355 155 F C 0.398 176.027 175.800 -0.286 0.000 1.121 155 F CA -0.662 57.112 58.000 -0.376 0.000 1.112 155 F CB 1.284 39.745 39.000 -0.899 0.000 1.126 155 F HN 0.594 nan 8.300 nan 0.000 0.481 156 S N 4.896 120.182 115.700 -0.690 0.000 2.473 156 S HA 0.209 4.679 4.470 -0.000 0.000 0.312 156 S C 0.033 173.999 174.600 -1.057 0.000 1.087 156 S CA -0.416 57.392 58.200 -0.654 0.000 1.077 156 S CB 0.234 63.275 63.200 -0.266 0.000 1.065 156 S HN 0.733 nan 8.310 nan 0.000 0.510 157 S N 1.767 116.732 115.700 -1.224 0.000 2.601 157 S HA 0.212 4.682 4.470 -0.000 0.000 0.271 157 S C 0.437 174.877 174.600 -0.267 0.000 1.305 157 S CA -0.538 57.149 58.200 -0.855 0.000 1.022 157 S CB 0.542 63.426 63.200 -0.526 0.000 0.940 157 S HN 0.613 nan 8.310 nan 0.000 0.525 158 D N 1.735 122.100 120.400 -0.058 0.000 2.423 158 D HA 0.241 4.881 4.640 -0.000 0.000 0.208 158 D C -0.009 176.332 176.300 0.069 0.000 1.068 158 D CA 0.303 54.321 54.000 0.030 0.000 0.860 158 D CB 0.565 41.424 40.800 0.099 0.000 0.992 158 D HN 0.507 nan 8.370 nan 0.000 0.504 159 A N 0.582 123.454 122.820 0.085 0.000 2.586 159 A HA 0.279 4.599 4.320 -0.000 0.000 0.320 159 A C 0.288 177.917 177.584 0.076 0.000 1.281 159 A CA -0.655 51.451 52.037 0.116 0.000 0.775 159 A CB -0.149 18.933 19.000 0.137 0.000 1.122 159 A HN 0.004 nan 8.150 nan 0.000 0.470 160 F N 1.647 121.535 119.950 -0.104 0.000 2.120 160 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 160 F C 1.123 176.676 175.800 -0.411 0.000 1.095 160 F CA 2.374 60.193 58.000 -0.303 0.000 1.249 160 F CB 0.015 38.771 39.000 -0.407 0.000 0.995 160 F HN 0.681 nan 8.300 nan 0.000 0.480 161 Y N -0.212 120.193 120.300 0.175 0.000 2.485 161 Y HA 0.452 5.002 4.550 -0.000 0.000 0.260 161 Y C 1.029 176.937 175.900 0.012 0.000 1.173 161 Y CA -0.305 57.843 58.100 0.080 0.000 1.252 161 Y CB -0.555 37.994 38.460 0.149 0.000 1.123 161 Y HN 0.030 nan 8.280 nan 0.000 0.524 162 A N 1.799 124.690 122.820 0.117 0.000 2.477 162 A HA 0.156 4.476 4.320 -0.000 0.000 0.246 162 A C 0.308 177.925 177.584 0.054 0.000 1.078 162 A CA -0.534 51.565 52.037 0.103 0.000 0.770 162 A CB -0.051 19.023 19.000 0.123 0.000 1.011 162 A HN 0.504 nan 8.150 nan 0.000 0.494 163 E N 1.393 121.633 120.200 0.067 0.000 2.313 163 E HA 0.480 4.830 4.350 -0.000 0.000 0.272 163 E C -1.284 175.366 176.600 0.084 0.000 1.038 163 E CA -0.605 55.824 56.400 0.048 0.000 0.863 163 E CB 1.269 30.998 29.700 0.048 0.000 1.060 163 E HN 0.403 nan 8.360 nan 0.000 0.402 164 D N 2.193 122.652 120.400 0.099 0.000 2.318 164 D HA -0.018 4.622 4.640 -0.000 0.000 0.233 164 D C 0.579 176.965 176.300 0.144 0.000 1.348 164 D CA -0.410 53.685 54.000 0.159 0.000 0.983 164 D CB 0.801 41.797 40.800 0.326 0.000 1.416 164 D HN 0.689 nan 8.370 nan 0.000 0.558 165 E N 2.517 122.766 120.200 0.082 0.000 2.114 165 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 165 E C 0.546 177.186 176.600 0.068 0.000 1.008 165 E CA 1.339 57.776 56.400 0.060 0.000 0.810 165 E CB -0.125 29.593 29.700 0.031 0.000 0.739 165 E HN 0.625 nan 8.360 nan 0.000 0.456 166 E N -0.064 120.169 120.200 0.054 0.000 2.423 166 E HA 0.072 4.422 4.350 -0.000 0.000 0.198 166 E C 0.884 177.499 176.600 0.026 0.000 1.038 166 E CA -0.541 55.869 56.400 0.016 0.000 1.011 166 E CB -0.263 29.405 29.700 -0.052 0.000 1.118 166 E HN 0.214 nan 8.360 nan 0.000 0.451 167 F N 1.882 121.828 119.950 -0.006 0.000 2.032 167 F HA -0.352 4.175 4.527 -0.000 0.000 0.297 167 F C 1.944 177.810 175.800 0.109 0.000 1.125 167 F CA 2.158 60.205 58.000 0.078 0.000 1.202 167 F CB -0.275 38.797 39.000 0.120 0.000 0.958 167 F HN -0.057 nan 8.300 nan 0.000 0.491 168 V N 0.341 120.402 119.914 0.244 0.000 2.287 168 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 168 V C 2.385 178.466 176.094 -0.021 0.000 1.053 168 V CA 2.409 64.784 62.300 0.124 0.000 1.027 168 V CB -0.774 31.136 31.823 0.146 0.000 0.646 168 V HN 0.312 nan 8.190 nan 0.000 0.447 169 K N -0.032 120.343 120.400 -0.042 0.000 2.057 169 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 169 K C 2.319 178.813 176.600 -0.177 0.000 1.049 169 K CA 1.509 57.745 56.287 -0.085 0.000 0.931 169 K CB -0.224 32.235 32.500 -0.069 0.000 0.714 169 K HN 0.396 nan 8.250 nan 0.000 0.440 170 K N 0.346 120.570 120.400 -0.295 0.000 2.009 170 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 170 K C 1.808 178.033 176.600 -0.624 0.000 1.049 170 K CA 1.788 57.761 56.287 -0.524 0.000 0.929 170 K CB -0.179 31.868 32.500 -0.755 0.000 0.714 170 K HN 0.219 nan 8.250 nan 0.000 0.440 171 W N 1.091 122.138 121.300 -0.420 0.000 2.436 171 W HA -0.105 4.555 4.660 -0.000 0.000 0.284 171 W C 2.647 179.035 176.519 -0.220 0.000 1.225 171 W CA 0.986 58.086 57.345 -0.407 0.000 1.271 171 W CB -0.166 28.935 29.460 -0.599 0.000 1.114 171 W HN 0.262 nan 8.180 nan 0.000 0.559 172 S N -0.346 115.359 115.700 0.008 0.000 2.406 172 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 172 S C 1.821 176.414 174.600 -0.010 0.000 1.020 172 S CA 1.206 59.414 58.200 0.014 0.000 0.965 172 S CB -1.072 62.126 63.200 -0.003 0.000 0.798 172 S HN 0.199 nan 8.310 nan 0.000 0.488 173 S N 1.319 116.979 115.700 -0.068 0.000 2.555 173 S HA 0.128 4.598 4.470 -0.000 0.000 0.230 173 S C 1.479 176.033 174.600 -0.077 0.000 0.978 173 S CA -0.081 58.074 58.200 -0.075 0.000 0.934 173 S CB -0.394 62.737 63.200 -0.114 0.000 0.766 173 S HN 0.553 nan 8.310 nan 0.000 0.533 174 R N 0.387 120.843 120.500 -0.073 0.000 2.466 174 R HA 0.324 4.664 4.340 -0.000 0.000 0.279 174 R C 1.272 177.594 176.300 0.038 0.000 0.976 174 R CA 0.351 56.423 56.100 -0.046 0.000 1.081 174 R CB 0.094 30.340 30.300 -0.090 0.000 1.215 174 R HN 0.539 nan 8.270 nan 0.000 0.546 175 G N 0.915 109.743 108.800 0.046 0.000 2.159 175 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 175 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 175 G C -0.333 174.630 174.900 0.104 0.000 0.977 175 G CA -0.329 44.815 45.100 0.074 0.000 0.652 175 G HN 0.316 nan 8.290 nan 0.000 0.531 176 N N 0.232 119.005 118.700 0.122 0.000 2.456 176 N HA 0.552 5.292 4.740 -0.000 0.000 0.288 176 N C 1.478 177.044 175.510 0.094 0.000 1.059 176 N CA 0.093 53.224 53.050 0.134 0.000 0.946 176 N CB 1.241 39.840 38.487 0.187 0.000 1.150 176 N HN 0.471 nan 8.380 nan 0.000 0.479 177 I N -2.039 118.577 120.570 0.077 0.000 4.018 177 I HA 0.520 4.690 4.170 -0.000 0.000 0.337 177 I C 0.351 176.461 176.117 -0.012 0.000 1.327 177 I CA -0.213 61.097 61.300 0.017 0.000 1.100 177 I CB 0.364 38.380 38.000 0.026 0.000 1.025 177 I HN 0.279 nan 8.210 nan 0.000 0.396 178 A N 0.519 123.359 122.820 0.033 0.000 2.586 178 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 178 A C -1.586 176.025 177.584 0.045 0.000 1.086 178 A CA -0.481 51.572 52.037 0.026 0.000 0.665 178 A CB 1.949 20.957 19.000 0.014 0.000 1.279 178 A HN 0.055 nan 8.150 nan 0.000 0.423 179 V N 0.750 120.685 119.914 0.035 0.000 2.709 179 V HA 0.840 4.960 4.120 -0.000 0.000 0.308 179 V C -0.749 175.308 176.094 -0.061 0.000 1.062 179 V CA 0.204 62.505 62.300 0.002 0.000 0.901 179 V CB 1.653 33.562 31.823 0.144 0.000 1.003 179 V HN 1.489 nan 8.190 nan 0.000 0.425 180 E N 5.454 125.566 120.200 -0.148 0.000 2.310 180 E HA 0.550 4.900 4.350 -0.000 0.000 0.243 180 E C -0.470 176.008 176.600 -0.203 0.000 1.027 180 E CA -0.614 55.715 56.400 -0.119 0.000 0.887 180 E CB 1.338 30.991 29.700 -0.078 0.000 1.828 180 E HN 0.413 nan 8.360 nan 0.000 0.456 181 M N -0.797 118.715 119.600 -0.147 0.000 2.268 181 M HA 0.334 4.814 4.480 -0.000 0.000 0.355 181 M C 0.054 176.252 176.300 -0.170 0.000 0.938 181 M CA 0.188 55.389 55.300 -0.166 0.000 1.025 181 M CB 0.766 33.319 32.600 -0.078 0.000 1.773 181 M HN 0.447 nan 8.290 nan 0.000 0.613 182 E N -0.497 119.583 120.200 -0.200 0.000 2.514 182 E HA 0.094 4.444 4.350 -0.000 0.000 0.215 182 E C 1.515 177.903 176.600 -0.354 0.000 0.946 182 E CA 0.088 56.323 56.400 -0.274 0.000 1.038 182 E CB 0.122 29.597 29.700 -0.375 0.000 1.069 182 E HN 0.388 nan 8.360 nan 0.000 0.503 183 C N 1.141 120.210 119.300 -0.386 0.000 2.388 183 C HA -0.210 4.250 4.460 -0.000 0.000 0.277 183 C C 2.773 177.347 174.990 -0.693 0.000 1.210 183 C CA 1.802 60.416 59.018 -0.674 0.000 1.743 183 C CB -0.888 26.553 27.740 -0.498 0.000 2.047 183 C HN 0.538 nan 8.230 nan 0.000 0.458 184 A N -0.726 121.908 122.820 -0.310 0.000 1.917 184 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 184 A C 2.280 179.826 177.584 -0.063 0.000 1.182 184 A CA 2.844 54.802 52.037 -0.132 0.000 0.633 184 A CB -1.385 17.560 19.000 -0.092 0.000 0.819 184 A HN 0.684 nan 8.150 nan 0.000 0.448 185 T N -0.043 114.440 114.554 -0.119 0.000 2.708 185 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 185 T C 1.860 176.423 174.700 -0.227 0.000 1.037 185 T CA 1.475 63.428 62.100 -0.246 0.000 1.146 185 T CB -0.425 68.251 68.868 -0.322 0.000 0.865 185 T HN 0.370 nan 8.240 nan 0.000 0.435 186 L N 0.699 121.760 121.223 -0.271 0.000 1.989 186 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 186 L C 2.083 178.985 176.870 0.053 0.000 1.071 186 L CA 1.795 56.524 54.840 -0.184 0.000 0.749 186 L CB -0.931 40.955 42.059 -0.287 0.000 0.890 186 L HN 0.330 nan 8.230 nan 0.000 0.431 187 F N -0.789 119.146 119.950 -0.025 0.000 2.075 187 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 187 F C 2.357 178.141 175.800 -0.026 0.000 1.113 187 F CA 1.227 59.230 58.000 0.004 0.000 1.218 187 F CB -0.891 38.122 39.000 0.021 0.000 0.984 187 F HN 0.097 nan 8.300 nan 0.000 0.472 188 T N 0.802 115.449 114.554 0.154 0.000 2.708 188 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 188 T C 1.814 176.452 174.700 -0.104 0.000 1.037 188 T CA 1.138 63.263 62.100 0.041 0.000 1.146 188 T CB -0.539 68.371 68.868 0.071 0.000 0.865 188 T HN 0.059 nan 8.240 nan 0.000 0.435 189 L N 1.127 122.225 121.223 -0.209 0.000 2.083 189 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 189 L C 2.462 179.070 176.870 -0.437 0.000 1.083 189 L CA 1.527 56.114 54.840 -0.421 0.000 0.752 189 L CB -0.751 41.035 42.059 -0.455 0.000 0.899 189 L HN 0.102 nan 8.230 nan 0.000 0.433 190 S N -0.808 114.815 115.700 -0.129 0.000 2.383 190 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 190 S C 1.962 176.473 174.600 -0.147 0.000 1.026 190 S CA 1.095 59.287 58.200 -0.013 0.000 0.981 190 S CB -0.175 63.217 63.200 0.320 0.000 0.818 190 S HN 0.285 nan 8.310 nan 0.000 0.472 191 K N 1.305 121.650 120.400 -0.092 0.000 2.057 191 K HA 0.059 4.379 4.320 -0.000 0.000 0.206 191 K C 1.845 178.350 176.600 -0.157 0.000 1.050 191 K CA 0.884 57.124 56.287 -0.080 0.000 0.935 191 K CB -0.664 31.821 32.500 -0.026 0.000 0.715 191 K HN 0.154 nan 8.250 nan 0.000 0.439 192 V N 1.072 120.849 119.914 -0.229 0.000 2.427 192 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 192 V C 1.768 177.657 176.094 -0.341 0.000 1.051 192 V CA 1.491 63.646 62.300 -0.242 0.000 1.048 192 V CB -0.280 31.395 31.823 -0.247 0.000 0.666 192 V HN 0.207 nan 8.190 nan 0.000 0.456 193 K N -0.190 119.838 120.400 -0.620 0.000 2.393 193 K HA 0.223 4.543 4.320 -0.000 0.000 0.193 193 K C 1.458 177.673 176.600 -0.641 0.000 1.026 193 K CA 0.815 56.604 56.287 -0.830 0.000 1.064 193 K CB 0.289 31.692 32.500 -1.829 0.000 0.833 193 K HN 0.551 nan 8.250 nan 0.000 0.521 194 G N 1.558 110.118 108.800 -0.400 0.000 2.160 194 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.244 194 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.244 194 G C -0.375 174.564 174.900 0.063 0.000 1.022 194 G CA -0.149 44.873 45.100 -0.130 0.000 0.741 194 G HN 0.079 nan 8.290 nan 0.000 0.508 195 W N 0.174 121.528 121.300 0.089 0.000 2.359 195 W HA 0.643 5.303 4.660 0.000 0.000 0.344 195 W C 0.605 177.200 176.519 0.127 0.000 1.170 195 W CA -1.394 56.038 57.345 0.145 0.000 1.296 195 W CB 0.674 30.319 29.460 0.309 0.000 1.197 195 W HN -0.027 nan 8.180 nan 0.000 0.618 196 K N 1.814 122.421 120.400 0.345 0.000 2.263 196 K HA 0.475 4.795 4.320 -0.000 0.000 0.272 196 K C -0.357 176.396 176.600 0.254 0.000 1.033 196 K CA -0.153 56.262 56.287 0.214 0.000 0.884 196 K CB 1.246 33.816 32.500 0.116 0.000 1.107 196 K HN 0.214 nan 8.250 nan 0.000 0.460 197 S N 1.012 116.864 115.700 0.253 0.000 2.599 197 S HA 0.855 5.325 4.470 -0.000 0.000 0.287 197 S C -1.138 173.590 174.600 0.214 0.000 1.105 197 S CA -0.852 57.528 58.200 0.301 0.000 0.899 197 S CB 2.049 65.503 63.200 0.424 0.000 1.100 197 S HN 0.715 nan 8.310 nan 0.000 0.482 198 A N 0.846 123.827 122.820 0.269 0.000 2.557 198 A HA 0.932 5.252 4.320 -0.000 0.000 0.292 198 A C -1.234 176.547 177.584 0.329 0.000 1.139 198 A CA -0.752 51.421 52.037 0.226 0.000 0.665 198 A CB 1.534 20.582 19.000 0.080 0.000 1.285 198 A HN 0.633 nan 8.150 nan 0.000 0.433 199 T N -0.066 114.660 114.554 0.287 0.000 3.097 199 T HA 0.573 4.923 4.350 -0.000 0.000 0.332 199 T C -1.441 173.353 174.700 0.158 0.000 1.269 199 T CA -0.342 61.903 62.100 0.243 0.000 1.076 199 T CB 1.541 70.555 68.868 0.244 0.000 1.209 199 T HN 0.988 nan 8.240 nan 0.000 0.474 200 V N 3.665 123.686 119.914 0.178 0.000 2.735 200 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 200 V C -0.787 175.459 176.094 0.254 0.000 1.061 200 V CA -0.856 61.528 62.300 0.141 0.000 0.913 200 V CB 1.880 33.754 31.823 0.084 0.000 1.005 200 V HN 0.706 nan 8.190 nan 0.000 0.428 201 L N 3.573 124.916 121.223 0.200 0.000 2.381 201 L HA 0.675 5.015 4.340 -0.000 0.000 0.268 201 L C -0.765 176.213 176.870 0.179 0.000 0.997 201 L CA -0.985 53.934 54.840 0.132 0.000 0.818 201 L CB 2.346 44.450 42.059 0.075 0.000 1.310 201 L HN 0.334 nan 8.230 nan 0.000 0.416 202 V N 2.936 122.882 119.914 0.053 0.000 2.407 202 V HA 0.205 4.325 4.120 -0.000 0.000 0.278 202 V C 0.195 176.265 176.094 -0.040 0.000 1.037 202 V CA -0.661 61.648 62.300 0.015 0.000 0.900 202 V CB 1.730 33.533 31.823 -0.033 0.000 0.983 202 V HN 0.410 nan 8.190 nan 0.000 0.459 203 V N 5.457 125.331 119.914 -0.065 0.000 2.397 203 V HA 0.105 4.225 4.120 -0.000 0.000 0.262 203 V C 1.235 177.297 176.094 -0.054 0.000 1.047 203 V CA 0.747 63.016 62.300 -0.052 0.000 1.003 203 V CB 0.897 32.687 31.823 -0.056 0.000 1.037 203 V HN 1.106 nan 8.190 nan 0.000 0.480 204 S N 1.727 117.405 115.700 -0.037 0.000 2.539 204 S HA 0.233 4.703 4.470 -0.000 0.000 0.221 204 S C 0.119 174.709 174.600 -0.017 0.000 0.987 204 S CA -0.203 57.981 58.200 -0.027 0.000 0.929 204 S CB 0.235 63.423 63.200 -0.021 0.000 0.832 204 S HN 0.729 nan 8.310 nan 0.000 0.492 205 D N 0.456 120.843 120.400 -0.021 0.000 2.663 205 D HA 0.336 4.976 4.640 -0.000 0.000 0.233 205 D C -2.168 174.112 176.300 -0.033 0.000 1.240 205 D CA -0.338 53.651 54.000 -0.019 0.000 0.774 205 D CB 1.517 42.313 40.800 -0.006 0.000 1.443 205 D HN 0.016 nan 8.370 nan 0.000 0.441 206 N N 3.336 122.016 118.700 -0.034 0.000 2.483 206 N HA 0.250 4.990 4.740 -0.000 0.000 0.267 206 N C 0.403 175.894 175.510 -0.030 0.000 0.998 206 N CA -0.334 52.687 53.050 -0.049 0.000 0.918 206 N CB 1.285 39.733 38.487 -0.065 0.000 1.215 206 N HN 0.471 nan 8.380 nan 0.000 0.500 207 L N 1.881 123.094 121.223 -0.017 0.000 2.478 207 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 207 L C 1.917 178.795 176.870 0.013 0.000 1.140 207 L CA 0.534 55.379 54.840 0.008 0.000 0.842 207 L CB -0.087 42.004 42.059 0.054 0.000 0.953 207 L HN 0.491 nan 8.230 nan 0.000 0.452 208 A N -0.429 122.382 122.820 -0.014 0.000 2.044 208 A HA 0.049 4.369 4.320 -0.000 0.000 0.213 208 A C 1.223 178.794 177.584 -0.020 0.000 1.169 208 A CA 0.450 52.476 52.037 -0.019 0.000 0.724 208 A CB 0.247 19.216 19.000 -0.053 0.000 0.840 208 A HN 0.249 nan 8.150 nan 0.000 0.463 217 E N 1.939 122.148 120.200 0.015 0.000 2.072 217 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 217 E C 1.103 177.718 176.600 0.026 0.000 0.985 217 E CA 1.439 57.851 56.400 0.019 0.000 0.801 217 E CB -0.185 29.526 29.700 0.018 0.000 0.750 217 E HN 0.340 nan 8.360 nan 0.000 0.452 218 E N 0.943 121.158 120.200 0.023 0.000 2.153 218 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 218 E C 2.200 178.818 176.600 0.031 0.000 0.988 218 E CA 0.794 57.211 56.400 0.028 0.000 0.811 218 E CB -0.110 29.603 29.700 0.022 0.000 0.746 218 E HN 0.323 nan 8.360 nan 0.000 0.466 219 L N 1.028 122.265 121.223 0.023 0.000 2.044 219 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 219 L C 2.169 179.065 176.870 0.044 0.000 1.075 219 L CA 1.288 56.141 54.840 0.022 0.000 0.747 219 L CB -0.063 42.001 42.059 0.009 0.000 0.903 219 L HN 0.112 nan 8.230 nan 0.000 0.435 220 E N -0.088 120.136 120.200 0.041 0.000 2.118 220 E HA -0.320 4.030 4.350 -0.000 0.000 0.195 220 E C 2.027 178.674 176.600 0.077 0.000 0.992 220 E CA 1.396 57.828 56.400 0.052 0.000 0.804 220 E CB -0.034 29.688 29.700 0.036 0.000 0.741 220 E HN 0.391 nan 8.360 nan 0.000 0.458 221 K N 0.868 121.311 120.400 0.072 0.000 2.057 221 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 221 K C 2.396 179.080 176.600 0.141 0.000 1.049 221 K CA 1.457 57.796 56.287 0.087 0.000 0.931 221 K CB -0.146 32.396 32.500 0.070 0.000 0.714 221 K HN -0.045 nan 8.250 nan 0.000 0.440 222 S N 0.015 115.804 115.700 0.148 0.000 2.353 222 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 222 S C 1.937 176.765 174.600 0.380 0.000 1.035 222 S CA 1.604 59.945 58.200 0.234 0.000 1.025 222 S CB -0.355 62.886 63.200 0.068 0.000 0.902 222 S HN 0.226 nan 8.310 nan 0.000 0.440 223 V N 2.457 122.531 119.914 0.267 0.000 2.287 223 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 223 V C 2.703 179.019 176.094 0.369 0.000 1.053 223 V CA 2.020 64.520 62.300 0.333 0.000 1.027 223 V CB -0.610 31.310 31.823 0.162 0.000 0.646 223 V HN 0.509 nan 8.190 nan 0.000 0.447 224 M N -0.490 119.236 119.600 0.211 0.000 2.086 224 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 224 M C 2.062 178.411 176.300 0.081 0.000 1.067 224 M CA 1.754 57.131 55.300 0.128 0.000 1.116 224 M CB -1.367 31.281 32.600 0.080 0.000 1.348 224 M HN 0.380 nan 8.290 nan 0.000 0.407 225 D N -0.097 120.368 120.400 0.108 0.000 2.117 225 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 225 D C 1.982 178.187 176.300 -0.158 0.000 0.987 225 D CA 1.689 55.698 54.000 0.014 0.000 0.829 225 D CB -0.476 40.382 40.800 0.097 0.000 0.961 225 D HN 0.457 nan 8.370 nan 0.000 0.460 226 G N 0.711 109.492 108.800 -0.032 0.000 2.408 226 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 226 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 226 G C 1.727 176.300 174.900 -0.544 0.000 1.150 226 G CA 1.035 45.951 45.100 -0.306 0.000 0.776 226 G HN 0.377 nan 8.290 nan 0.000 0.542 227 A N 0.976 123.540 122.820 -0.427 0.000 1.933 227 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 227 A C 2.298 179.645 177.584 -0.395 0.000 1.175 227 A CA 1.964 53.686 52.037 -0.526 0.000 0.628 227 A CB -0.325 18.589 19.000 -0.143 0.000 0.814 227 A HN 0.394 nan 8.150 nan 0.000 0.444 228 K N -0.325 119.906 120.400 -0.283 0.000 2.057 228 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 228 K C 2.285 178.711 176.600 -0.291 0.000 1.050 228 K CA 1.081 57.242 56.287 -0.209 0.000 0.935 228 K CB -0.306 32.131 32.500 -0.104 0.000 0.715 228 K HN 0.430 nan 8.250 nan 0.000 0.439 229 A N 0.995 123.531 122.820 -0.473 0.000 1.930 229 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 229 A C 2.353 179.728 177.584 -0.348 0.000 1.175 229 A CA 1.229 52.924 52.037 -0.570 0.000 0.627 229 A CB -0.534 17.645 19.000 -1.368 0.000 0.815 229 A HN 0.063 nan 8.150 nan 0.000 0.443 230 V N 0.015 119.729 119.914 -0.333 0.000 2.358 230 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 230 V C 2.527 178.472 176.094 -0.249 0.000 1.047 230 V CA 1.830 64.009 62.300 -0.201 0.000 1.035 230 V CB -0.688 30.956 31.823 -0.297 0.000 0.658 230 V HN 0.569 nan 8.190 nan 0.000 0.452 231 L N -0.204 120.781 121.223 -0.396 0.000 2.131 231 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 231 L C 2.342 178.969 176.870 -0.405 0.000 1.092 231 L CA 1.377 55.854 54.840 -0.605 0.000 0.759 231 L CB -0.687 40.623 42.059 -1.248 0.000 0.903 231 L HN 0.366 nan 8.230 nan 0.000 0.435 232 D N -0.669 119.618 120.400 -0.190 0.000 2.117 232 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 232 D C 2.162 178.447 176.300 -0.026 0.000 0.987 232 D CA 1.673 55.680 54.000 0.011 0.000 0.829 232 D CB -0.229 40.565 40.800 -0.009 0.000 0.961 232 D HN 0.255 nan 8.370 nan 0.000 0.460 233 T N 1.434 115.949 114.554 -0.066 0.000 2.708 233 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 233 T C 2.226 176.900 174.700 -0.043 0.000 1.037 233 T CA 0.465 62.539 62.100 -0.043 0.000 1.146 233 T CB -0.368 68.482 68.868 -0.030 0.000 0.865 233 T HN 0.111 nan 8.240 nan 0.000 0.435 234 L N 1.261 122.442 121.223 -0.071 0.000 2.127 234 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 234 L C 2.569 179.414 176.870 -0.042 0.000 1.089 234 L CA 1.506 56.305 54.840 -0.068 0.000 0.757 234 L CB -0.670 41.324 42.059 -0.108 0.000 0.899 234 L HN 0.478 nan 8.230 nan 0.000 0.434 235 T N -4.825 109.720 114.554 -0.015 0.000 3.105 235 T HA 0.122 4.472 4.350 -0.000 0.000 0.253 235 T C 0.796 175.512 174.700 0.027 0.000 1.047 235 T CA 0.087 62.206 62.100 0.032 0.000 0.944 235 T CB -0.015 68.932 68.868 0.131 0.000 1.016 235 T HN 0.276 nan 8.240 nan 0.000 0.544 236 S N 0.000 115.705 115.700 0.008 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.202 58.200 0.004 0.000 1.107 236 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517