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 3mud_1_B DATA FIRST_RESID -1 DATA SEQUENCE SGXERKISRI HLVSEPSITH FLQVSWEKTL ESGFVITLTD GHSAWTGTVS DATA SEQUENCE ESEISQEADD MAMEKGKYVG ELRKALLSGA GPADVYTFNF SKESCYFFFE DATA SEQUENCE KNLKDVSFRL GSFNLEKVEN PAEVIRELIC YCLDTTAXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXK DATA SEQUENCE NEKSIDDLEE KVAHAKEENL NMHQMLDQTL LELNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.554 174.600 -0.076 0.000 1.055 -1 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 -1 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 3 R N 0.624 120.573 120.500 -0.919 0.000 2.781 3 R HA 0.647 4.986 4.340 -0.002 0.000 0.269 3 R C -1.474 174.640 176.300 -0.310 0.000 1.025 3 R CA -1.065 54.604 56.100 -0.720 0.000 0.914 3 R CB 1.853 31.775 30.300 -0.631 0.000 1.236 3 R HN 0.189 nan 8.270 nan 0.000 0.465 4 K N 1.987 122.360 120.400 -0.046 0.000 2.482 4 K HA 0.459 4.778 4.320 -0.002 0.000 0.251 4 K C -1.373 175.213 176.600 -0.024 0.000 0.936 4 K CA -0.642 55.673 56.287 0.047 0.000 0.791 4 K CB 1.865 34.468 32.500 0.172 0.000 1.213 4 K HN 0.646 nan 8.250 nan 0.000 0.428 5 I N 1.981 122.542 120.570 -0.015 0.000 2.378 5 I HA 0.310 4.478 4.170 -0.002 0.000 0.291 5 I C -0.146 175.991 176.117 0.034 0.000 0.992 5 I CA -0.397 60.895 61.300 -0.014 0.000 1.154 5 I CB 1.954 39.936 38.000 -0.031 0.000 1.315 5 I HN 0.328 nan 8.210 nan 0.000 0.448 6 S N 4.890 120.615 115.700 0.041 0.000 2.548 6 S HA 0.565 5.034 4.470 -0.002 0.000 0.286 6 S C -0.461 174.198 174.600 0.099 0.000 1.098 6 S CA -0.953 57.276 58.200 0.047 0.000 0.930 6 S CB 1.964 65.139 63.200 -0.042 0.000 1.070 6 S HN 0.470 nan 8.310 nan 0.000 0.480 7 R N 1.513 122.069 120.500 0.093 0.000 2.438 7 R HA 0.578 4.917 4.340 -0.002 0.000 0.287 7 R C -0.167 176.049 176.300 -0.139 0.000 1.077 7 R CA -0.090 55.981 56.100 -0.048 0.000 1.034 7 R CB 0.187 30.477 30.300 -0.016 0.000 0.993 7 R HN 0.666 nan 8.270 nan 0.000 0.459 8 I N -1.823 118.588 120.570 -0.265 0.000 2.865 8 I HA 0.436 4.605 4.170 -0.002 0.000 0.302 8 I C -1.083 174.878 176.117 -0.260 0.000 1.140 8 I CA -1.235 59.917 61.300 -0.247 0.000 1.021 8 I CB 2.400 40.084 38.000 -0.526 0.000 1.233 8 I HN 0.461 nan 8.210 nan 0.000 0.427 9 H N 4.073 123.131 119.070 -0.020 0.000 2.476 9 H HA 0.628 5.183 4.556 -0.002 0.000 0.328 9 H C -0.848 174.508 175.328 0.047 0.000 1.073 9 H CA -0.372 55.697 56.048 0.034 0.000 1.229 9 H CB 1.712 31.503 29.762 0.047 0.000 1.432 9 H HN 0.427 nan 8.280 nan 0.000 0.477 10 L N 3.568 124.811 121.223 0.033 0.000 2.326 10 L HA 0.109 4.448 4.340 -0.002 0.000 0.278 10 L C 1.087 177.960 176.870 0.006 0.000 1.092 10 L CA -0.551 54.264 54.840 -0.041 0.000 0.810 10 L CB 1.172 43.096 42.059 -0.226 0.000 1.153 10 L HN 0.546 nan 8.230 nan 0.000 0.439 11 V N 1.402 121.295 119.914 -0.035 0.000 2.392 11 V HA -0.268 3.850 4.120 -0.002 0.000 0.249 11 V C 2.198 178.279 176.094 -0.022 0.000 1.059 11 V CA 2.274 64.554 62.300 -0.034 0.000 1.051 11 V CB -0.492 31.281 31.823 -0.083 0.000 0.658 11 V HN 0.991 nan 8.190 nan 0.000 0.455 12 S N -0.133 115.541 115.700 -0.043 0.000 2.348 12 S HA -0.124 4.345 4.470 -0.002 0.000 0.221 12 S C 1.013 175.623 174.600 0.016 0.000 1.033 12 S CA 1.064 59.252 58.200 -0.021 0.000 1.010 12 S CB -0.204 62.971 63.200 -0.041 0.000 0.891 12 S HN 0.654 nan 8.310 nan 0.000 0.442 13 E N 1.589 121.806 120.200 0.029 0.000 2.969 13 E HA 0.210 4.558 4.350 -0.002 0.000 0.213 13 E C -2.090 174.591 176.600 0.135 0.000 1.107 13 E CA -1.588 54.873 56.400 0.102 0.000 1.007 13 E CB 0.971 30.793 29.700 0.203 0.000 1.326 13 E HN 0.392 nan 8.360 nan 0.000 0.432 14 P HA -0.096 nan 4.420 nan 0.000 0.231 14 P C 1.429 178.832 177.300 0.171 0.000 1.168 14 P CA 0.709 63.897 63.100 0.147 0.000 0.779 14 P CB 0.392 32.141 31.700 0.081 0.000 0.844 15 S N 0.351 116.122 115.700 0.118 0.000 2.402 15 S HA -0.051 4.418 4.470 -0.002 0.000 0.229 15 S C 1.202 175.859 174.600 0.094 0.000 1.021 15 S CA 0.256 58.512 58.200 0.093 0.000 0.974 15 S CB -1.268 61.969 63.200 0.061 0.000 0.800 15 S HN 0.276 nan 8.310 nan 0.000 0.484 16 I N -1.250 119.364 120.570 0.074 0.000 2.863 16 I HA 0.623 4.791 4.170 -0.002 0.000 0.311 16 I C -0.655 175.368 176.117 -0.157 0.000 1.026 16 I CA -0.935 60.346 61.300 -0.031 0.000 1.077 16 I CB 1.859 39.796 38.000 -0.104 0.000 1.262 16 I HN -0.250 nan 8.210 nan 0.000 0.461 17 T N 2.183 116.541 114.554 -0.327 0.000 2.817 17 T HA 0.370 4.718 4.350 -0.002 0.000 0.293 17 T C -0.499 173.780 174.700 -0.702 0.000 0.964 17 T CA 0.046 61.776 62.100 -0.616 0.000 1.085 17 T CB 0.080 68.628 68.868 -0.533 0.000 0.921 17 T HN 0.522 nan 8.240 nan 0.000 0.502 18 H N 0.956 119.631 119.070 -0.658 0.000 2.595 18 H HA 0.621 5.175 4.556 -0.002 0.000 0.346 18 H C -0.759 174.101 175.328 -0.780 0.000 1.181 18 H CA -0.674 55.049 56.048 -0.542 0.000 1.242 18 H CB 0.759 30.368 29.762 -0.255 0.000 1.652 18 H HN 0.452 nan 8.280 nan 0.000 0.548 19 F N 0.661 120.624 119.950 0.022 0.000 2.508 19 F HA 0.372 4.898 4.527 -0.002 0.000 0.325 19 F C -0.685 175.065 175.800 -0.082 0.000 1.090 19 F CA -0.843 57.128 58.000 -0.048 0.000 0.945 19 F CB 1.165 40.139 39.000 -0.044 0.000 1.156 19 F HN 0.166 nan 8.300 nan 0.000 0.463 20 L N 2.866 124.106 121.223 0.028 0.000 2.313 20 L HA 0.477 4.816 4.340 -0.002 0.000 0.283 20 L C -0.723 176.103 176.870 -0.075 0.000 1.013 20 L CA -0.316 54.461 54.840 -0.104 0.000 0.816 20 L CB 1.611 43.517 42.059 -0.255 0.000 1.236 20 L HN 0.699 nan 8.230 nan 0.000 0.419 21 Q N 3.959 123.704 119.800 -0.092 0.000 2.333 21 Q HA 0.677 5.016 4.340 -0.002 0.000 0.268 21 Q C -1.927 174.009 176.000 -0.106 0.000 1.007 21 Q CA -0.640 55.103 55.803 -0.100 0.000 0.810 21 Q CB 1.696 30.369 28.738 -0.108 0.000 1.264 21 Q HN 0.537 nan 8.270 nan 0.000 0.452 22 V N 3.231 123.103 119.914 -0.070 0.000 2.540 22 V HA 0.622 4.741 4.120 -0.002 0.000 0.302 22 V C -0.652 175.517 176.094 0.126 0.000 1.035 22 V CA -0.598 61.706 62.300 0.008 0.000 0.873 22 V CB 1.713 33.495 31.823 -0.068 0.000 0.992 22 V HN 0.888 nan 8.190 nan 0.000 0.428 23 S N 3.374 119.165 115.700 0.153 0.000 2.541 23 S HA 0.908 5.377 4.470 -0.002 0.000 0.280 23 S C -1.238 173.513 174.600 0.250 0.000 1.112 23 S CA -0.809 57.394 58.200 0.005 0.000 0.925 23 S CB 2.000 65.094 63.200 -0.176 0.000 1.067 23 S HN 1.022 nan 8.310 nan 0.000 0.479 24 W N 0.860 122.148 121.300 -0.019 0.000 3.003 24 W HA 0.840 5.499 4.660 -0.002 0.000 0.362 24 W C 0.530 177.052 176.519 0.004 0.000 1.213 24 W CA -0.878 56.481 57.345 0.024 0.000 1.157 24 W CB 0.587 30.074 29.460 0.045 0.000 1.493 24 W HN 0.543 nan 8.180 nan 0.000 0.589 25 E N 0.135 120.456 120.200 0.201 0.000 2.057 25 E HA 0.100 4.449 4.350 -0.002 0.000 0.191 25 E C 2.112 178.773 176.600 0.102 0.000 0.959 25 E CA 2.746 59.187 56.400 0.067 0.000 0.828 25 E CB 0.004 29.752 29.700 0.080 0.000 0.800 25 E HN 0.500 nan 8.360 nan 0.000 0.460 26 K N -0.880 119.668 120.400 0.247 0.000 2.412 26 K HA 0.323 4.642 4.320 -0.002 0.000 0.201 26 K C 0.780 177.593 176.600 0.356 0.000 1.275 26 K CA 1.058 57.483 56.287 0.229 0.000 0.910 26 K CB 0.391 32.971 32.500 0.133 0.000 1.346 26 K HN 0.186 nan 8.250 nan 0.000 0.490 27 T N -0.354 114.389 114.554 0.316 0.000 2.883 27 T HA 0.420 4.769 4.350 -0.002 0.000 0.296 27 T C 0.497 175.178 174.700 -0.031 0.000 1.117 27 T CA -0.515 61.654 62.100 0.116 0.000 1.006 27 T CB 1.601 70.492 68.868 0.040 0.000 1.191 27 T HN 0.033 nan 8.240 nan 0.000 0.508 28 L N 1.248 122.216 121.223 -0.426 0.000 2.191 28 L HA -0.025 4.314 4.340 -0.002 0.000 0.212 28 L C 2.262 179.152 176.870 0.033 0.000 1.103 28 L CA 1.814 56.444 54.840 -0.350 0.000 0.769 28 L CB -0.822 40.869 42.059 -0.613 0.000 0.908 28 L HN 0.740 nan 8.230 nan 0.000 0.438 29 E N -1.190 119.021 120.200 0.019 0.000 2.160 29 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 29 E C 1.837 178.506 176.600 0.116 0.000 0.991 29 E CA 1.368 57.821 56.400 0.089 0.000 0.810 29 E CB -0.342 29.395 29.700 0.061 0.000 0.742 29 E HN 0.637 nan 8.360 nan 0.000 0.466 30 S N -0.047 115.722 115.700 0.115 0.000 2.650 30 S HA 0.312 4.781 4.470 -0.002 0.000 0.219 30 S C 0.732 175.391 174.600 0.098 0.000 0.960 30 S CA -0.042 58.218 58.200 0.101 0.000 0.925 30 S CB 0.306 63.566 63.200 0.100 0.000 0.775 30 S HN 0.392 nan 8.310 nan 0.000 0.525 31 G N 0.750 109.629 108.800 0.130 0.000 2.539 31 G HA2 0.299 4.257 3.960 -0.002 0.000 0.686 31 G HA3 0.299 4.257 3.960 -0.002 0.000 0.686 31 G C -0.962 174.047 174.900 0.182 0.000 1.258 31 G CA -0.660 44.462 45.100 0.037 0.000 0.846 31 G HN 1.034 nan 8.290 nan 0.000 0.647 32 F N -1.796 118.167 119.950 0.021 0.000 2.686 32 F HA 0.825 5.351 4.527 -0.002 0.000 0.311 32 F C -0.495 175.271 175.800 -0.057 0.000 1.128 32 F CA -1.632 56.383 58.000 0.026 0.000 0.946 32 F CB 1.392 40.406 39.000 0.024 0.000 1.336 32 F HN 0.539 nan 8.300 nan 0.000 0.457 33 V N 2.881 122.896 119.914 0.169 0.000 2.483 33 V HA 0.547 4.666 4.120 -0.002 0.000 0.295 33 V C -0.519 175.612 176.094 0.062 0.000 1.035 33 V CA -0.682 61.634 62.300 0.026 0.000 0.896 33 V CB 1.640 33.456 31.823 -0.010 0.000 0.986 33 V HN 0.819 nan 8.190 nan 0.000 0.447 34 I N 3.674 124.206 120.570 -0.062 0.000 2.466 34 I HA 0.626 4.795 4.170 -0.002 0.000 0.289 34 I C -0.491 175.532 176.117 -0.157 0.000 1.026 34 I CA 0.274 61.490 61.300 -0.141 0.000 1.078 34 I CB 1.999 39.814 38.000 -0.308 0.000 1.249 34 I HN 0.643 nan 8.210 nan 0.000 0.429 35 T N 7.959 122.430 114.554 -0.139 0.000 2.824 35 T HA 0.512 4.860 4.350 -0.002 0.000 0.282 35 T C -0.945 173.695 174.700 -0.100 0.000 0.993 35 T CA -0.363 61.683 62.100 -0.089 0.000 0.967 35 T CB 1.556 70.389 68.868 -0.059 0.000 0.960 35 T HN 0.449 nan 8.240 nan 0.000 0.441 36 L N 2.907 124.100 121.223 -0.051 0.000 2.334 36 L HA 0.862 5.201 4.340 -0.002 0.000 0.276 36 L C -0.178 176.842 176.870 0.250 0.000 1.014 36 L CA 0.139 54.977 54.840 -0.004 0.000 0.815 36 L CB 2.041 43.956 42.059 -0.241 0.000 1.268 36 L HN 0.689 nan 8.230 nan 0.000 0.428 37 T N 1.153 115.876 114.554 0.282 0.000 2.894 37 T HA 0.447 4.796 4.350 -0.002 0.000 0.309 37 T C -0.753 174.157 174.700 0.350 0.000 1.208 37 T CA -0.231 62.071 62.100 0.337 0.000 1.016 37 T CB 1.171 70.144 68.868 0.175 0.000 1.192 37 T HN 0.762 nan 8.240 nan 0.000 0.491 38 D N 0.970 121.558 120.400 0.313 0.000 2.462 38 D HA 0.305 4.944 4.640 -0.002 0.000 0.221 38 D C 1.403 177.768 176.300 0.108 0.000 1.173 38 D CA 0.487 54.520 54.000 0.054 0.000 0.831 38 D CB -0.129 40.704 40.800 0.055 0.000 1.001 38 D HN 1.079 nan 8.370 nan 0.000 0.499 39 G N 0.231 109.131 108.800 0.166 0.000 2.176 39 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.253 39 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.253 39 G C 0.757 175.732 174.900 0.126 0.000 0.979 39 G CA 0.818 45.997 45.100 0.132 0.000 0.641 39 G HN 0.609 nan 8.290 nan 0.000 0.530 40 H N -0.372 118.715 119.070 0.028 0.000 2.258 40 H HA 0.593 5.148 4.556 -0.002 0.000 0.250 40 H C 1.319 176.608 175.328 -0.066 0.000 0.908 40 H CA 1.405 57.453 56.048 -0.002 0.000 1.096 40 H CB 0.478 30.256 29.762 0.028 0.000 1.422 40 H HN 0.317 nan 8.280 nan 0.000 0.469 41 S N -0.309 115.284 115.700 -0.177 0.000 2.704 41 S HA 0.833 5.302 4.470 -0.002 0.000 0.305 41 S C -1.047 173.220 174.600 -0.554 0.000 1.107 41 S CA -0.212 57.680 58.200 -0.513 0.000 0.993 41 S CB 1.834 64.654 63.200 -0.634 0.000 1.110 41 S HN 0.617 nan 8.310 nan 0.000 0.534 42 A N 1.227 123.583 122.820 -0.772 0.000 2.515 42 A HA 0.752 5.070 4.320 -0.002 0.000 0.298 42 A C -1.912 175.327 177.584 -0.575 0.000 1.059 42 A CA -0.707 51.061 52.037 -0.448 0.000 0.698 42 A CB 1.216 20.100 19.000 -0.194 0.000 1.289 42 A HN 0.757 nan 8.150 nan 0.000 0.404 43 W N 1.171 122.466 121.300 -0.009 0.000 2.739 43 W HA 0.578 5.237 4.660 -0.002 0.000 0.331 43 W C -0.937 175.557 176.519 -0.042 0.000 1.049 43 W CA -0.387 56.971 57.345 0.021 0.000 1.234 43 W CB 2.627 32.119 29.460 0.055 0.000 1.404 43 W HN 0.662 nan 8.180 nan 0.000 0.477 44 T N 1.461 116.123 114.554 0.179 0.000 2.893 44 T HA 0.718 5.066 4.350 -0.002 0.000 0.293 44 T C -0.096 174.649 174.700 0.076 0.000 1.027 44 T CA -0.422 61.718 62.100 0.067 0.000 0.988 44 T CB 2.404 71.278 68.868 0.010 0.000 1.043 44 T HN 0.573 nan 8.240 nan 0.000 0.461 45 G N 0.818 109.620 108.800 0.004 0.000 2.694 45 G HA2 0.695 4.654 3.960 -0.002 0.000 0.290 45 G HA3 0.695 4.654 3.960 -0.002 0.000 0.290 45 G C -1.313 173.516 174.900 -0.120 0.000 1.386 45 G CA -0.628 44.465 45.100 -0.012 0.000 0.872 45 G HN 0.668 nan 8.290 nan 0.000 0.475 46 T N -0.259 114.218 114.554 -0.128 0.000 2.876 46 T HA 0.607 4.955 4.350 -0.002 0.000 0.289 46 T C -0.817 173.709 174.700 -0.290 0.000 1.014 46 T CA -0.389 61.588 62.100 -0.204 0.000 0.986 46 T CB 1.922 70.723 68.868 -0.112 0.000 1.021 46 T HN 0.451 nan 8.240 nan 0.000 0.458 47 V N 3.007 122.600 119.914 -0.535 0.000 2.483 47 V HA 0.554 4.673 4.120 -0.002 0.000 0.297 47 V C 0.404 176.245 176.094 -0.421 0.000 1.027 47 V CA -0.923 61.050 62.300 -0.546 0.000 0.855 47 V CB 1.669 32.898 31.823 -0.989 0.000 0.995 47 V HN 1.085 nan 8.190 nan 0.000 0.424 48 S N 2.596 118.185 115.700 -0.186 0.000 2.669 48 S HA 0.304 4.773 4.470 -0.002 0.000 0.270 48 S C 1.067 175.640 174.600 -0.044 0.000 1.225 48 S CA 0.022 58.165 58.200 -0.095 0.000 0.991 48 S CB 1.462 64.638 63.200 -0.040 0.000 0.987 48 S HN 0.828 nan 8.310 nan 0.000 0.552 49 E N 0.890 121.090 120.200 0.001 0.000 2.070 49 E HA -0.227 4.122 4.350 -0.002 0.000 0.197 49 E C 2.054 178.683 176.600 0.049 0.000 1.004 49 E CA 1.916 58.342 56.400 0.042 0.000 0.805 49 E CB -0.410 29.317 29.700 0.044 0.000 0.744 49 E HN 0.858 nan 8.360 nan 0.000 0.451 50 S N 0.109 115.828 115.700 0.032 0.000 2.382 50 S HA -0.178 4.291 4.470 -0.002 0.000 0.228 50 S C 1.816 176.438 174.600 0.037 0.000 1.027 50 S CA 1.263 59.482 58.200 0.032 0.000 0.991 50 S CB -0.331 62.882 63.200 0.022 0.000 0.823 50 S HN 0.315 nan 8.310 nan 0.000 0.469 51 E N 1.148 121.370 120.200 0.037 0.000 2.110 51 E HA -0.057 4.292 4.350 -0.002 0.000 0.193 51 E C 2.003 178.660 176.600 0.095 0.000 0.988 51 E CA 1.441 57.874 56.400 0.056 0.000 0.804 51 E CB -0.405 29.325 29.700 0.049 0.000 0.745 51 E HN 0.605 nan 8.360 nan 0.000 0.458 52 I N 0.727 121.374 120.570 0.129 0.000 2.179 52 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 52 I C 2.340 178.546 176.117 0.149 0.000 1.088 52 I CA 0.911 62.360 61.300 0.249 0.000 1.357 52 I CB -0.189 37.989 38.000 0.297 0.000 1.051 52 I HN -0.003 nan 8.210 nan 0.000 0.409 53 S N -0.001 115.754 115.700 0.092 0.000 2.399 53 S HA -0.255 4.214 4.470 -0.002 0.000 0.231 53 S C 1.888 176.475 174.600 -0.021 0.000 1.022 53 S CA 1.317 59.540 58.200 0.040 0.000 0.983 53 S CB -0.274 62.951 63.200 0.042 0.000 0.803 53 S HN 0.392 nan 8.310 nan 0.000 0.480 54 Q N 1.478 121.270 119.800 -0.014 0.000 2.083 54 Q HA -0.051 4.288 4.340 -0.002 0.000 0.198 54 Q C 1.952 177.901 176.000 -0.085 0.000 0.969 54 Q CA 1.535 57.319 55.803 -0.032 0.000 0.838 54 Q CB -0.326 28.410 28.738 -0.003 0.000 0.900 54 Q HN 0.468 nan 8.270 nan 0.000 0.436 55 E N -0.350 119.782 120.200 -0.113 0.000 2.077 55 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 55 E C 1.710 178.033 176.600 -0.462 0.000 0.989 55 E CA 1.486 57.754 56.400 -0.221 0.000 0.800 55 E CB -0.447 29.166 29.700 -0.144 0.000 0.746 55 E HN 0.437 nan 8.360 nan 0.000 0.452 56 A N 0.693 123.132 122.820 -0.635 0.000 1.865 56 A HA -0.258 4.060 4.320 -0.002 0.000 0.217 56 A C 2.152 179.593 177.584 -0.238 0.000 1.191 56 A CA 2.135 53.837 52.037 -0.558 0.000 0.623 56 A CB -1.015 17.812 19.000 -0.288 0.000 0.826 56 A HN 0.415 nan 8.150 nan 0.000 0.444 57 D N -0.370 119.939 120.400 -0.152 0.000 2.117 57 D HA -0.140 4.498 4.640 -0.002 0.000 0.197 57 D C 1.288 177.538 176.300 -0.084 0.000 0.987 57 D CA 1.478 55.426 54.000 -0.087 0.000 0.829 57 D CB -0.248 40.519 40.800 -0.055 0.000 0.961 57 D HN 0.354 nan 8.370 nan 0.000 0.460 58 D N -0.595 119.748 120.400 -0.094 0.000 2.149 58 D HA -0.123 4.515 4.640 -0.002 0.000 0.198 58 D C 1.933 178.188 176.300 -0.075 0.000 0.990 58 D CA 0.833 54.790 54.000 -0.072 0.000 0.839 58 D CB -0.198 40.564 40.800 -0.062 0.000 0.948 58 D HN 0.382 nan 8.370 nan 0.000 0.460 59 M N -0.502 119.038 119.600 -0.101 0.000 2.558 59 M HA 0.162 4.641 4.480 -0.002 0.000 0.255 59 M C 0.751 176.995 176.300 -0.094 0.000 1.113 59 M CA 0.392 55.639 55.300 -0.088 0.000 1.097 59 M CB 0.383 32.936 32.600 -0.078 0.000 1.426 59 M HN -0.020 nan 8.290 nan 0.000 0.488 60 A N 1.519 124.288 122.820 -0.085 0.000 2.791 60 A HA -0.211 4.108 4.320 -0.002 0.000 0.292 60 A C 0.174 177.721 177.584 -0.061 0.000 1.487 60 A CA 0.700 52.696 52.037 -0.068 0.000 0.760 60 A CB -1.926 17.036 19.000 -0.063 0.000 1.031 60 A HN 0.626 nan 8.150 nan 0.000 0.503 61 M N 0.559 120.129 119.600 -0.051 0.000 2.336 61 M HA 0.398 4.877 4.480 -0.002 0.000 0.342 61 M C 0.461 176.778 176.300 0.028 0.000 1.128 61 M CA -0.519 54.783 55.300 0.003 0.000 1.016 61 M CB 0.872 33.519 32.600 0.078 0.000 1.665 61 M HN 0.479 nan 8.290 nan 0.000 0.445 62 E N 3.166 123.392 120.200 0.044 0.000 2.481 62 E HA -0.113 4.236 4.350 -0.002 0.000 0.263 62 E C 0.114 176.772 176.600 0.096 0.000 0.992 62 E CA 0.406 56.838 56.400 0.053 0.000 0.938 62 E CB 1.151 30.879 29.700 0.047 0.000 0.933 62 E HN 0.719 nan 8.360 nan 0.000 0.453 63 K N 3.739 124.189 120.400 0.083 0.000 2.063 63 K HA -0.102 4.216 4.320 -0.002 0.000 0.208 63 K C 1.752 178.437 176.600 0.142 0.000 1.048 63 K CA 1.997 58.354 56.287 0.118 0.000 0.928 63 K CB -0.801 31.747 32.500 0.081 0.000 0.713 63 K HN 0.596 nan 8.250 nan 0.000 0.442 64 G N 0.616 109.474 108.800 0.096 0.000 2.418 64 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.217 64 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.217 64 G C 1.558 176.508 174.900 0.084 0.000 1.158 64 G CA 1.017 46.163 45.100 0.076 0.000 0.771 64 G HN 0.410 nan 8.290 nan 0.000 0.545 65 K N -0.794 119.668 120.400 0.103 0.000 2.057 65 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 65 K C 2.173 178.863 176.600 0.150 0.000 1.049 65 K CA 1.152 57.507 56.287 0.113 0.000 0.931 65 K CB -0.360 32.209 32.500 0.115 0.000 0.714 65 K HN 0.330 nan 8.250 nan 0.000 0.440 66 Y N 1.137 121.484 120.300 0.078 0.000 2.145 66 Y HA -0.232 4.316 4.550 -0.002 0.000 0.286 66 Y C 1.886 177.841 175.900 0.091 0.000 1.145 66 Y CA 1.437 59.599 58.100 0.103 0.000 1.148 66 Y CB -0.323 38.199 38.460 0.102 0.000 0.981 66 Y HN -0.159 nan 8.280 nan 0.000 0.507 67 V N -0.027 119.910 119.914 0.039 0.000 2.343 67 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 67 V C 2.629 178.643 176.094 -0.134 0.000 1.051 67 V CA 1.938 64.198 62.300 -0.067 0.000 1.036 67 V CB -1.598 30.233 31.823 0.013 0.000 0.654 67 V HN 0.626 nan 8.190 nan 0.000 0.451 68 G N -0.469 108.293 108.800 -0.065 0.000 2.442 68 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 68 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 68 G C 1.483 176.331 174.900 -0.087 0.000 1.141 68 G CA 0.723 45.786 45.100 -0.062 0.000 0.763 68 G HN 0.495 nan 8.290 nan 0.000 0.554 69 E N 0.361 120.511 120.200 -0.084 0.000 2.106 69 E HA -0.005 4.344 4.350 -0.002 0.000 0.192 69 E C 2.714 179.176 176.600 -0.229 0.000 0.984 69 E CA 0.329 56.682 56.400 -0.078 0.000 0.806 69 E CB -0.269 29.450 29.700 0.032 0.000 0.750 69 E HN 0.449 nan 8.360 nan 0.000 0.458 70 L N 0.486 121.524 121.223 -0.309 0.000 2.083 70 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 70 L C 2.667 179.316 176.870 -0.369 0.000 1.083 70 L CA 1.096 55.750 54.840 -0.311 0.000 0.752 70 L CB -0.384 41.481 42.059 -0.322 0.000 0.899 70 L HN 0.059 nan 8.230 nan 0.000 0.433 71 R N 0.435 120.735 120.500 -0.333 0.000 2.083 71 R HA -0.178 4.160 4.340 -0.002 0.000 0.237 71 R C 2.330 178.471 176.300 -0.265 0.000 1.137 71 R CA 1.450 57.357 56.100 -0.321 0.000 0.951 71 R CB -0.310 29.838 30.300 -0.253 0.000 0.851 71 R HN 0.368 nan 8.270 nan 0.000 0.434 72 K N 0.331 120.590 120.400 -0.235 0.000 2.057 72 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 72 K C 2.187 178.532 176.600 -0.425 0.000 1.049 72 K CA 1.468 57.632 56.287 -0.206 0.000 0.931 72 K CB -0.138 32.329 32.500 -0.055 0.000 0.714 72 K HN 0.153 nan 8.250 nan 0.000 0.440 73 A N 0.857 123.227 122.820 -0.750 0.000 1.897 73 A HA -0.036 4.283 4.320 -0.002 0.000 0.215 73 A C 1.971 179.399 177.584 -0.261 0.000 1.181 73 A CA 1.135 52.708 52.037 -0.773 0.000 0.620 73 A CB -0.271 18.294 19.000 -0.725 0.000 0.821 73 A HN 0.150 nan 8.150 nan 0.000 0.443 74 L N -1.306 119.712 121.223 -0.342 0.000 2.515 74 L HA 0.243 4.581 4.340 -0.002 0.000 0.223 74 L C 1.165 177.868 176.870 -0.280 0.000 1.079 74 L CA 0.184 54.818 54.840 -0.343 0.000 0.857 74 L CB 0.095 41.870 42.059 -0.474 0.000 1.050 74 L HN 0.246 nan 8.230 nan 0.000 0.476 75 L N -1.404 119.672 121.223 -0.244 0.000 2.857 75 L HA 0.222 4.561 4.340 -0.002 0.000 0.249 75 L C 0.947 177.768 176.870 -0.081 0.000 1.172 75 L CA -0.087 54.657 54.840 -0.158 0.000 0.980 75 L CB 0.497 42.432 42.059 -0.207 0.000 1.299 75 L HN 0.128 nan 8.230 nan 0.000 0.535 76 S N 0.752 116.407 115.700 -0.076 0.000 3.698 76 S HA -0.179 4.290 4.470 -0.002 0.000 0.338 76 S C 1.167 175.769 174.600 0.004 0.000 1.089 76 S CA 0.636 58.828 58.200 -0.013 0.000 0.991 76 S CB -0.998 62.204 63.200 0.005 0.000 0.909 76 S HN 0.743 nan 8.310 nan 0.000 0.485 77 G N -0.129 108.657 108.800 -0.023 0.000 3.233 77 G HA2 0.517 4.475 3.960 -0.002 0.000 0.234 77 G HA3 0.517 4.475 3.960 -0.002 0.000 0.234 77 G C 0.349 175.270 174.900 0.035 0.000 1.137 77 G CA 0.550 45.645 45.100 -0.007 0.000 0.763 77 G HN 1.117 nan 8.290 nan 0.000 0.549 78 A N 0.411 123.283 122.820 0.087 0.000 2.511 78 A HA 0.577 4.896 4.320 -0.002 0.000 0.242 78 A C 1.278 178.932 177.584 0.116 0.000 1.069 78 A CA 0.461 52.606 52.037 0.180 0.000 0.763 78 A CB 0.274 19.463 19.000 0.315 0.000 1.001 78 A HN 0.436 nan 8.150 nan 0.000 0.498 79 G N 1.505 110.367 108.800 0.103 0.000 2.580 79 G HA2 0.401 4.360 3.960 -0.002 0.000 0.225 79 G HA3 0.401 4.360 3.960 -0.002 0.000 0.225 79 G C -0.728 174.202 174.900 0.051 0.000 1.521 79 G CA 0.341 45.479 45.100 0.064 0.000 1.068 79 G HN 0.577 nan 8.290 nan 0.000 0.564 80 P HA 0.176 nan 4.420 nan 0.000 0.217 80 P C 0.912 178.216 177.300 0.006 0.000 1.153 80 P CA 1.344 64.456 63.100 0.021 0.000 0.843 80 P CB 0.323 32.033 31.700 0.017 0.000 0.794 81 A N -0.331 122.490 122.820 0.002 0.000 2.577 81 A HA 0.263 4.581 4.320 -0.002 0.000 0.280 81 A C -0.408 177.146 177.584 -0.051 0.000 1.331 81 A CA -0.137 51.888 52.037 -0.019 0.000 0.935 81 A CB -0.528 18.467 19.000 -0.009 0.000 1.082 81 A HN -0.011 nan 8.150 nan 0.000 0.525 82 D N -0.206 120.154 120.400 -0.066 0.000 2.502 82 D HA 0.513 5.152 4.640 -0.002 0.000 0.249 82 D C -0.994 175.113 176.300 -0.321 0.000 1.092 82 D CA -0.011 53.871 54.000 -0.196 0.000 0.839 82 D CB 2.106 42.872 40.800 -0.057 0.000 1.264 82 D HN -0.054 nan 8.370 nan 0.000 0.511 83 V N 3.191 122.785 119.914 -0.533 0.000 2.487 83 V HA 0.424 4.543 4.120 -0.002 0.000 0.298 83 V C -1.031 174.636 176.094 -0.711 0.000 1.028 83 V CA -0.776 61.265 62.300 -0.432 0.000 0.860 83 V CB 0.983 32.668 31.823 -0.230 0.000 0.991 83 V HN 0.373 nan 8.190 nan 0.000 0.427 84 Y N 1.987 122.208 120.300 -0.132 0.000 2.364 84 Y HA 0.675 5.223 4.550 -0.002 0.000 0.340 84 Y C 0.678 176.269 175.900 -0.514 0.000 0.975 84 Y CA -0.823 57.080 58.100 -0.328 0.000 1.089 84 Y CB 2.250 40.530 38.460 -0.300 0.000 1.192 84 Y HN 0.699 nan 8.280 nan 0.000 0.454 85 T N -0.157 114.095 114.554 -0.503 0.000 2.856 85 T HA 0.794 5.143 4.350 -0.002 0.000 0.283 85 T C -1.035 173.220 174.700 -0.743 0.000 1.008 85 T CA -0.785 61.032 62.100 -0.472 0.000 0.997 85 T CB 0.998 69.720 68.868 -0.243 0.000 0.992 85 T HN 0.276 nan 8.240 nan 0.000 0.454 86 F N 1.184 121.024 119.950 -0.183 0.000 2.532 86 F HA 0.572 5.098 4.527 -0.002 0.000 0.321 86 F C 0.479 175.947 175.800 -0.554 0.000 1.089 86 F CA -0.998 56.771 58.000 -0.386 0.000 0.926 86 F CB 2.092 40.962 39.000 -0.218 0.000 1.168 86 F HN 0.556 nan 8.300 nan 0.000 0.459 87 N N 2.107 120.354 118.700 -0.756 0.000 2.225 87 N HA 0.486 5.224 4.740 -0.002 0.000 0.298 87 N C -2.035 173.170 175.510 -0.509 0.000 1.076 87 N CA -0.484 52.144 53.050 -0.702 0.000 0.792 87 N CB 3.090 40.826 38.487 -1.252 0.000 1.498 87 N HN 0.459 nan 8.380 nan 0.000 0.474 88 F N 1.127 120.852 119.950 -0.375 0.000 2.573 88 F HA 0.287 4.812 4.527 -0.002 0.000 0.316 88 F C -0.517 175.211 175.800 -0.121 0.000 1.148 88 F CA -0.772 57.106 58.000 -0.203 0.000 0.940 88 F CB 1.647 40.536 39.000 -0.184 0.000 1.214 88 F HN 0.289 nan 8.300 nan 0.000 0.448 89 S N 5.534 120.906 115.700 -0.547 0.000 2.422 89 S HA 0.327 4.796 4.470 -0.002 0.000 0.298 89 S C 0.769 174.815 174.600 -0.925 0.000 1.118 89 S CA -0.501 57.406 58.200 -0.489 0.000 1.083 89 S CB 0.662 63.758 63.200 -0.173 0.000 0.971 89 S HN 0.815 nan 8.310 nan 0.000 0.478 90 K N 3.236 123.234 120.400 -0.669 0.000 2.365 90 K HA 0.005 4.324 4.320 -0.002 0.000 0.199 90 K C 1.664 178.167 176.600 -0.161 0.000 1.045 90 K CA 0.707 56.714 56.287 -0.466 0.000 0.962 90 K CB 0.154 32.576 32.500 -0.130 0.000 0.759 90 K HN 0.672 nan 8.250 nan 0.000 0.469 91 E N 0.617 120.734 120.200 -0.138 0.000 2.015 91 E HA -0.136 4.212 4.350 -0.002 0.000 0.191 91 E C 1.932 178.511 176.600 -0.035 0.000 0.991 91 E CA 1.757 58.128 56.400 -0.048 0.000 0.802 91 E CB 0.118 29.792 29.700 -0.042 0.000 0.759 91 E HN 0.281 nan 8.360 nan 0.000 0.447 92 S N -0.800 114.860 115.700 -0.067 0.000 2.524 92 S HA 0.013 4.481 4.470 -0.002 0.000 0.216 92 S C 1.157 175.785 174.600 0.047 0.000 0.987 92 S CA 0.235 58.431 58.200 -0.007 0.000 0.909 92 S CB -0.007 63.180 63.200 -0.022 0.000 0.781 92 S HN 0.389 nan 8.310 nan 0.000 0.521 93 C N 0.553 119.803 119.300 -0.084 0.000 4.432 93 C HA -0.192 4.266 4.460 -0.002 0.000 0.294 93 C C -0.132 175.015 174.990 0.260 0.000 1.398 93 C CA 0.122 59.138 59.018 -0.002 0.000 1.988 93 C CB -3.254 24.657 27.740 0.284 0.000 1.251 93 C HN 0.783 nan 8.230 nan 0.000 0.791 94 Y N 0.381 120.672 120.300 -0.016 0.000 2.341 94 Y HA 0.584 5.133 4.550 -0.002 0.000 0.340 94 Y C -0.164 175.951 175.900 0.359 0.000 0.997 94 Y CA -0.926 57.288 58.100 0.190 0.000 1.149 94 Y CB 0.348 38.867 38.460 0.099 0.000 1.171 94 Y HN 0.331 nan 8.280 nan 0.000 0.494 95 F N 9.278 129.286 119.950 0.097 0.000 2.411 95 F HA 0.533 5.059 4.527 -0.002 0.000 0.352 95 F C -1.594 174.075 175.800 -0.219 0.000 1.123 95 F CA -1.144 56.943 58.000 0.145 0.000 1.044 95 F CB 0.434 39.586 39.000 0.252 0.000 1.135 95 F HN 0.358 nan 8.300 nan 0.000 0.461 96 F N 6.546 126.160 119.950 -0.559 0.000 2.578 96 F HA 0.811 5.337 4.527 -0.002 0.000 0.311 96 F C -2.171 173.426 175.800 -0.337 0.000 1.094 96 F CA -1.572 56.158 58.000 -0.450 0.000 0.923 96 F CB 1.303 40.079 39.000 -0.373 0.000 1.230 96 F HN 0.323 nan 8.300 nan 0.000 0.450 97 F N -0.200 119.581 119.950 -0.283 0.000 2.588 97 F HA 0.838 5.364 4.527 -0.002 0.000 0.314 97 F C -1.241 174.448 175.800 -0.185 0.000 1.069 97 F CA -1.334 56.432 58.000 -0.390 0.000 0.931 97 F CB 1.686 40.494 39.000 -0.320 0.000 1.260 97 F HN 0.632 nan 8.300 nan 0.000 0.465 98 E N 0.881 120.957 120.200 -0.207 0.000 2.312 98 E HA 0.338 4.687 4.350 -0.002 0.000 0.267 98 E C -1.608 174.833 176.600 -0.266 0.000 0.894 98 E CA -1.323 54.929 56.400 -0.247 0.000 0.773 98 E CB 3.120 32.721 29.700 -0.166 0.000 1.241 98 E HN 0.633 nan 8.360 nan 0.000 0.432 99 K N 2.179 122.267 120.400 -0.521 0.000 2.211 99 K HA 0.246 4.564 4.320 -0.002 0.000 0.275 99 K C -0.877 175.424 176.600 -0.498 0.000 1.024 99 K CA -0.463 55.489 56.287 -0.558 0.000 0.887 99 K CB 0.616 32.714 32.500 -0.670 0.000 1.084 99 K HN 0.397 nan 8.250 nan 0.000 0.463 100 N N 5.980 124.455 118.700 -0.376 0.000 2.457 100 N HA 0.224 4.963 4.740 -0.002 0.000 0.250 100 N C -0.417 174.995 175.510 -0.164 0.000 0.982 100 N CA -0.321 52.596 53.050 -0.222 0.000 0.941 100 N CB 1.203 39.577 38.487 -0.189 0.000 1.120 100 N HN 0.402 nan 8.380 nan 0.000 0.505 101 L N 1.016 122.202 121.223 -0.063 0.000 2.544 101 L HA 0.344 4.682 4.340 -0.002 0.000 0.256 101 L C 2.018 178.875 176.870 -0.022 0.000 1.097 101 L CA -0.714 54.114 54.840 -0.020 0.000 0.812 101 L CB 0.702 42.794 42.059 0.055 0.000 1.440 101 L HN 0.387 nan 8.230 nan 0.000 0.496 102 K N 0.176 120.569 120.400 -0.012 0.000 2.063 102 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 102 K C 0.936 177.531 176.600 -0.009 0.000 1.048 102 K CA 2.224 58.502 56.287 -0.014 0.000 0.928 102 K CB 0.087 32.582 32.500 -0.009 0.000 0.713 102 K HN 0.817 nan 8.250 nan 0.000 0.442 103 D N -1.584 118.817 120.400 0.002 0.000 2.474 103 D HA 0.064 4.703 4.640 -0.002 0.000 0.213 103 D C -0.040 176.268 176.300 0.012 0.000 1.120 103 D CA -0.273 53.730 54.000 0.004 0.000 0.836 103 D CB 0.685 41.487 40.800 0.004 0.000 1.019 103 D HN -0.019 nan 8.370 nan 0.000 0.507 104 V N 0.119 120.048 119.914 0.025 0.000 3.120 104 V HA 0.651 4.770 4.120 -0.002 0.000 0.303 104 V C -1.619 174.515 176.094 0.067 0.000 1.238 104 V CA -0.376 61.953 62.300 0.048 0.000 1.008 104 V CB 2.218 34.078 31.823 0.063 0.000 1.064 104 V HN 0.351 nan 8.190 nan 0.000 0.434 105 S N 4.098 119.841 115.700 0.071 0.000 2.599 105 S HA 0.963 5.431 4.470 -0.002 0.000 0.294 105 S C -1.003 173.691 174.600 0.155 0.000 1.094 105 S CA -0.627 57.598 58.200 0.041 0.000 0.931 105 S CB 2.021 65.189 63.200 -0.053 0.000 1.093 105 S HN 1.552 nan 8.310 nan 0.000 0.488 106 F N -1.440 118.502 119.950 -0.014 0.000 2.619 106 F HA 0.683 5.208 4.527 -0.002 0.000 0.308 106 F C -0.522 175.271 175.800 -0.012 0.000 1.097 106 F CA -1.377 56.616 58.000 -0.011 0.000 0.953 106 F CB 1.410 40.406 39.000 -0.006 0.000 1.287 106 F HN 0.764 nan 8.300 nan 0.000 0.446 107 R N 2.288 122.839 120.500 0.086 0.000 2.421 107 R HA 0.277 4.616 4.340 -0.002 0.000 0.305 107 R C 0.162 176.445 176.300 -0.027 0.000 1.039 107 R CA -0.232 55.849 56.100 -0.033 0.000 1.003 107 R CB 0.679 30.958 30.300 -0.034 0.000 0.959 107 R HN 0.934 nan 8.270 nan 0.000 0.427 108 L N 3.324 124.375 121.223 -0.286 0.000 2.354 108 L HA 0.407 4.746 4.340 -0.002 0.000 0.212 108 L C 0.465 177.174 176.870 -0.268 0.000 1.091 108 L CA 1.407 56.141 54.840 -0.177 0.000 0.828 108 L CB 0.567 42.505 42.059 -0.201 0.000 0.973 108 L HN 0.828 nan 8.230 nan 0.000 0.461 109 G N -1.688 106.613 108.800 -0.832 0.000 2.466 109 G HA2 0.487 4.446 3.960 -0.002 0.000 0.291 109 G HA3 0.487 4.446 3.960 -0.002 0.000 0.291 109 G C -1.690 172.845 174.900 -0.607 0.000 1.460 109 G CA 0.073 44.843 45.100 -0.551 0.000 0.791 109 G HN 0.296 nan 8.290 nan 0.000 0.505 110 S N -0.871 114.645 115.700 -0.306 0.000 2.605 110 S HA 0.766 5.234 4.470 -0.002 0.000 0.279 110 S C -1.116 173.302 174.600 -0.302 0.000 1.166 110 S CA -0.910 57.012 58.200 -0.464 0.000 0.975 110 S CB 0.549 63.490 63.200 -0.431 0.000 1.111 110 S HN 1.649 nan 8.310 nan 0.000 0.465 111 F N 0.468 120.495 119.950 0.129 0.000 2.603 111 F HA 0.637 5.162 4.527 -0.002 0.000 0.317 111 F C 0.004 175.909 175.800 0.175 0.000 1.066 111 F CA -1.292 56.800 58.000 0.154 0.000 0.941 111 F CB 0.939 40.050 39.000 0.184 0.000 1.291 111 F HN 0.573 nan 8.300 nan 0.000 0.472 112 N N 1.742 120.710 118.700 0.447 0.000 2.419 112 N HA 0.420 5.159 4.740 -0.002 0.000 0.264 112 N C -1.600 174.149 175.510 0.398 0.000 1.031 112 N CA -0.198 53.104 53.050 0.421 0.000 0.951 112 N CB 0.900 39.593 38.487 0.344 0.000 1.101 112 N HN 0.653 nan 8.380 nan 0.000 0.488 113 L N 3.799 125.308 121.223 0.477 0.000 2.316 113 L HA 0.349 4.687 4.340 -0.002 0.000 0.280 113 L C 0.438 177.604 176.870 0.494 0.000 1.006 113 L CA -0.838 54.253 54.840 0.418 0.000 0.836 113 L CB 1.253 43.541 42.059 0.381 0.000 1.221 113 L HN 0.466 nan 8.230 nan 0.000 0.418 114 E N 2.692 123.102 120.200 0.350 0.000 2.301 114 E HA 0.248 4.597 4.350 -0.002 0.000 0.275 114 E C -0.622 176.167 176.600 0.315 0.000 1.030 114 E CA -0.981 55.621 56.400 0.336 0.000 0.852 114 E CB 1.619 31.440 29.700 0.202 0.000 1.060 114 E HN 0.330 nan 8.360 nan 0.000 0.401 115 K N 2.284 122.871 120.400 0.312 0.000 2.447 115 K HA 0.055 4.373 4.320 -0.002 0.000 0.281 115 K C -0.656 175.889 176.600 -0.091 0.000 1.031 115 K CA -0.324 55.946 56.287 -0.028 0.000 1.019 115 K CB 0.685 33.193 32.500 0.014 0.000 0.918 115 K HN 0.394 nan 8.250 nan 0.000 0.476 116 V N 4.611 124.395 119.914 -0.216 0.000 2.649 116 V HA -0.002 4.117 4.120 -0.002 0.000 0.292 116 V C 1.097 177.099 176.094 -0.154 0.000 1.055 116 V CA 0.114 62.324 62.300 -0.150 0.000 1.023 116 V CB 1.408 33.131 31.823 -0.166 0.000 0.992 116 V HN 0.932 nan 8.190 nan 0.000 0.480 117 E N 2.527 122.668 120.200 -0.098 0.000 2.299 117 E HA -0.016 4.333 4.350 -0.002 0.000 0.193 117 E C 0.393 176.933 176.600 -0.099 0.000 0.998 117 E CA 0.338 56.686 56.400 -0.087 0.000 0.851 117 E CB 0.198 29.868 29.700 -0.051 0.000 0.795 117 E HN 0.528 nan 8.360 nan 0.000 0.492 118 N N 0.471 119.110 118.700 -0.102 0.000 2.918 118 N HA 0.092 4.831 4.740 -0.002 0.000 0.270 118 N C -2.048 173.388 175.510 -0.123 0.000 1.536 118 N CA -1.906 51.084 53.050 -0.101 0.000 0.877 118 N CB 0.953 39.397 38.487 -0.072 0.000 1.190 118 N HN -0.082 nan 8.380 nan 0.000 0.492 119 P HA -0.095 nan 4.420 nan 0.000 0.217 119 P C 1.072 178.292 177.300 -0.134 0.000 1.150 119 P CA 0.776 63.765 63.100 -0.185 0.000 0.832 119 P CB 0.375 31.909 31.700 -0.278 0.000 0.787 120 A N 0.601 123.349 122.820 -0.121 0.000 1.940 120 A HA -0.230 4.088 4.320 -0.002 0.000 0.219 120 A C 2.397 179.939 177.584 -0.070 0.000 1.176 120 A CA 1.917 53.903 52.037 -0.085 0.000 0.631 120 A CB -1.436 17.521 19.000 -0.070 0.000 0.814 120 A HN 0.241 nan 8.150 nan 0.000 0.446 121 E N -0.386 119.771 120.200 -0.071 0.000 2.077 121 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 121 E C 1.878 178.441 176.600 -0.062 0.000 0.989 121 E CA 1.381 57.745 56.400 -0.060 0.000 0.800 121 E CB -0.113 29.553 29.700 -0.057 0.000 0.746 121 E HN 0.331 nan 8.360 nan 0.000 0.452 122 V N 1.050 120.920 119.914 -0.073 0.000 2.343 122 V HA -0.264 3.854 4.120 -0.002 0.000 0.247 122 V C 2.313 178.365 176.094 -0.071 0.000 1.051 122 V CA 1.648 63.904 62.300 -0.074 0.000 1.036 122 V CB -0.363 31.410 31.823 -0.083 0.000 0.654 122 V HN 0.331 nan 8.190 nan 0.000 0.451 123 I N -0.543 119.984 120.570 -0.072 0.000 2.179 123 I HA -0.247 3.921 4.170 -0.002 0.000 0.242 123 I C 2.765 178.842 176.117 -0.065 0.000 1.088 123 I CA 1.598 62.855 61.300 -0.071 0.000 1.357 123 I CB -0.432 37.530 38.000 -0.063 0.000 1.051 123 I HN 0.204 nan 8.210 nan 0.000 0.409 124 R N 0.229 120.695 120.500 -0.055 0.000 2.083 124 R HA -0.213 4.125 4.340 -0.002 0.000 0.237 124 R C 2.316 178.593 176.300 -0.039 0.000 1.137 124 R CA 1.470 57.542 56.100 -0.046 0.000 0.951 124 R CB -0.435 29.840 30.300 -0.040 0.000 0.851 124 R HN 0.365 nan 8.270 nan 0.000 0.434 125 E N 1.416 121.592 120.200 -0.040 0.000 2.106 125 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 125 E C 1.979 178.572 176.600 -0.012 0.000 0.984 125 E CA 0.865 57.248 56.400 -0.027 0.000 0.806 125 E CB -0.081 29.595 29.700 -0.039 0.000 0.750 125 E HN 0.299 nan 8.360 nan 0.000 0.458 126 L N 0.448 121.648 121.223 -0.039 0.000 2.046 126 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 126 L C 2.478 179.346 176.870 -0.004 0.000 1.077 126 L CA 1.187 56.003 54.840 -0.040 0.000 0.747 126 L CB -0.172 41.833 42.059 -0.091 0.000 0.896 126 L HN 0.108 nan 8.230 nan 0.000 0.432 127 I N -1.163 119.383 120.570 -0.040 0.000 2.252 127 I HA -0.316 3.852 4.170 -0.002 0.000 0.245 127 I C 2.597 178.699 176.117 -0.025 0.000 1.102 127 I CA 0.939 62.211 61.300 -0.047 0.000 1.385 127 I CB -0.454 37.507 38.000 -0.065 0.000 1.064 127 I HN 0.401 nan 8.210 nan 0.000 0.414 128 C N 0.057 119.349 119.300 -0.012 0.000 2.413 128 C HA -0.250 4.209 4.460 -0.002 0.000 0.276 128 C C 2.819 177.802 174.990 -0.011 0.000 1.248 128 C CA 0.921 59.930 59.018 -0.016 0.000 1.742 128 C CB -1.068 26.666 27.740 -0.010 0.000 2.017 128 C HN 0.548 nan 8.230 nan 0.000 0.481 129 Y N 0.779 121.033 120.300 -0.078 0.000 2.181 129 Y HA -0.251 4.298 4.550 -0.002 0.000 0.288 129 Y C 2.550 178.403 175.900 -0.079 0.000 1.146 129 Y CA 1.830 59.881 58.100 -0.081 0.000 1.164 129 Y CB -0.650 37.755 38.460 -0.092 0.000 0.982 129 Y HN 0.368 nan 8.280 nan 0.000 0.515 130 C N 0.337 119.619 119.300 -0.030 0.000 2.429 130 C HA -0.175 4.284 4.460 -0.002 0.000 0.277 130 C C 2.785 177.675 174.990 -0.167 0.000 1.262 130 C CA 1.250 60.205 59.018 -0.105 0.000 1.733 130 C CB -1.445 26.272 27.740 -0.039 0.000 2.010 130 C HN 0.609 nan 8.230 nan 0.000 0.483 131 L N 0.612 121.759 121.223 -0.127 0.000 2.056 131 L HA -0.132 4.206 4.340 -0.002 0.000 0.207 131 L C 2.315 179.099 176.870 -0.144 0.000 1.078 131 L CA 1.436 56.208 54.840 -0.113 0.000 0.749 131 L CB -0.863 41.149 42.059 -0.079 0.000 0.901 131 L HN 0.310 nan 8.230 nan 0.000 0.433 132 D N -0.345 119.945 120.400 -0.182 0.000 2.123 132 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 132 D C 2.171 178.321 176.300 -0.250 0.000 0.992 132 D CA 1.665 55.546 54.000 -0.198 0.000 0.833 132 D CB -0.255 40.421 40.800 -0.206 0.000 0.954 132 D HN 0.244 nan 8.370 nan 0.000 0.455 133 T N 0.082 114.406 114.554 -0.383 0.000 2.788 133 T HA -0.099 4.250 4.350 -0.002 0.000 0.268 133 T C 2.000 176.583 174.700 -0.195 0.000 1.044 133 T CA 1.532 63.418 62.100 -0.357 0.000 1.139 133 T CB -0.375 68.201 68.868 -0.486 0.000 0.867 133 T HN 0.146 nan 8.240 nan 0.000 0.454 134 T N 1.945 116.401 114.554 -0.163 0.000 2.777 134 T HA 0.227 4.575 4.350 -0.002 0.000 0.266 134 T C 1.345 175.994 174.700 -0.086 0.000 1.040 134 T CA 0.705 62.743 62.100 -0.104 0.000 1.141 134 T CB -0.370 68.446 68.868 -0.086 0.000 0.868 134 T HN 0.508 nan 8.240 nan 0.000 0.444 249 N N 2.136 120.798 118.700 -0.064 0.000 2.166 249 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 249 N C 1.268 176.757 175.510 -0.036 0.000 1.019 249 N CA 1.406 54.428 53.050 -0.046 0.000 0.856 249 N CB 0.052 38.511 38.487 -0.046 0.000 0.993 249 N HN 0.301 nan 8.380 nan 0.000 0.426 250 E N 0.659 120.835 120.200 -0.040 0.000 2.110 250 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 250 E C 1.822 178.405 176.600 -0.028 0.000 0.988 250 E CA 0.726 57.107 56.400 -0.031 0.000 0.804 250 E CB 0.057 29.737 29.700 -0.034 0.000 0.745 250 E HN 0.319 nan 8.360 nan 0.000 0.458 251 K N 0.631 121.012 120.400 -0.032 0.000 2.025 251 K HA -0.109 4.209 4.320 -0.002 0.000 0.207 251 K C 2.271 178.857 176.600 -0.024 0.000 1.049 251 K CA 1.300 57.571 56.287 -0.028 0.000 0.933 251 K CB 0.050 32.531 32.500 -0.032 0.000 0.714 251 K HN -0.050 nan 8.250 nan 0.000 0.438 252 S N 1.343 117.028 115.700 -0.025 0.000 2.370 252 S HA -0.142 4.326 4.470 -0.002 0.000 0.226 252 S C 1.948 176.540 174.600 -0.014 0.000 1.033 252 S CA 1.369 59.557 58.200 -0.019 0.000 1.011 252 S CB -0.255 62.934 63.200 -0.020 0.000 0.852 252 S HN 0.266 nan 8.310 nan 0.000 0.457 253 I N 1.812 122.373 120.570 -0.014 0.000 2.163 253 I HA -0.237 3.931 4.170 -0.002 0.000 0.243 253 I C 2.137 178.249 176.117 -0.008 0.000 1.085 253 I CA 1.315 62.609 61.300 -0.010 0.000 1.347 253 I CB -0.473 37.521 38.000 -0.011 0.000 1.044 253 I HN 0.171 nan 8.210 nan 0.000 0.408 254 D N 0.878 121.271 120.400 -0.011 0.000 2.116 254 D HA -0.203 4.436 4.640 -0.002 0.000 0.193 254 D C 1.793 178.088 176.300 -0.007 0.000 0.998 254 D CA 1.423 55.418 54.000 -0.009 0.000 0.836 254 D CB -0.456 40.337 40.800 -0.012 0.000 0.951 254 D HN 0.315 nan 8.370 nan 0.000 0.449 255 D N -0.009 120.385 120.400 -0.011 0.000 2.117 255 D HA -0.082 4.556 4.640 -0.002 0.000 0.197 255 D C 2.355 178.651 176.300 -0.007 0.000 0.987 255 D CA 0.366 54.359 54.000 -0.012 0.000 0.829 255 D CB -0.314 40.477 40.800 -0.016 0.000 0.961 255 D HN 0.227 nan 8.370 nan 0.000 0.460 256 L N 0.675 121.895 121.223 -0.004 0.000 2.056 256 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 256 L C 2.299 179.175 176.870 0.009 0.000 1.078 256 L CA 1.046 55.887 54.840 0.002 0.000 0.749 256 L CB -0.239 41.821 42.059 0.002 0.000 0.901 256 L HN -0.018 nan 8.230 nan 0.000 0.433 257 E N -0.315 119.889 120.200 0.007 0.000 2.153 257 E HA -0.283 4.066 4.350 -0.002 0.000 0.194 257 E C 2.000 178.612 176.600 0.019 0.000 0.988 257 E CA 1.172 57.579 56.400 0.012 0.000 0.811 257 E CB 0.017 29.722 29.700 0.007 0.000 0.746 257 E HN 0.455 nan 8.360 nan 0.000 0.466 258 E N 1.068 121.277 120.200 0.016 0.000 2.072 258 E HA -0.165 4.184 4.350 -0.002 0.000 0.190 258 E C 1.815 178.440 176.600 0.043 0.000 0.982 258 E CA 0.801 57.216 56.400 0.025 0.000 0.803 258 E CB 0.222 29.927 29.700 0.008 0.000 0.755 258 E HN 0.066 nan 8.360 nan 0.000 0.453 259 K N 0.165 120.581 120.400 0.026 0.000 2.057 259 K HA -0.115 4.203 4.320 -0.002 0.000 0.207 259 K C 2.183 178.827 176.600 0.074 0.000 1.049 259 K CA 1.240 57.550 56.287 0.038 0.000 0.931 259 K CB -0.075 32.433 32.500 0.013 0.000 0.714 259 K HN 0.085 nan 8.250 nan 0.000 0.440 260 V N 1.554 121.498 119.914 0.051 0.000 2.295 260 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 260 V C 2.450 178.577 176.094 0.054 0.000 1.049 260 V CA 2.027 64.356 62.300 0.047 0.000 1.024 260 V CB -0.746 31.095 31.823 0.030 0.000 0.648 260 V HN 0.340 nan 8.190 nan 0.000 0.447 261 A N -0.802 122.051 122.820 0.056 0.000 1.908 261 A HA -0.316 4.003 4.320 -0.002 0.000 0.218 261 A C 2.280 179.903 177.584 0.065 0.000 1.181 261 A CA 2.189 54.257 52.037 0.051 0.000 0.627 261 A CB -0.881 18.147 19.000 0.047 0.000 0.818 261 A HN 0.719 nan 8.150 nan 0.000 0.445 262 H N -0.209 118.864 119.070 0.004 0.000 2.363 262 H HA 0.025 4.579 4.556 -0.003 0.000 0.301 262 H C 2.288 177.619 175.328 0.005 0.000 1.074 262 H CA 1.590 57.640 56.048 0.004 0.000 1.354 262 H CB -0.179 29.584 29.762 0.001 0.000 1.397 262 H HN 0.405 nan 8.280 nan 0.000 0.516 263 A N 1.398 124.281 122.820 0.105 0.000 1.930 263 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 263 A C 2.486 180.063 177.584 -0.012 0.000 1.175 263 A CA 1.415 53.480 52.037 0.047 0.000 0.627 263 A CB -0.336 18.709 19.000 0.075 0.000 0.815 263 A HN 0.397 nan 8.150 nan 0.000 0.443 264 K N -0.697 119.703 120.400 0.000 0.000 2.097 264 K HA -0.172 4.146 4.320 -0.002 0.000 0.205 264 K C 2.096 178.684 176.600 -0.019 0.000 1.050 264 K CA 1.526 57.814 56.287 0.002 0.000 0.938 264 K CB -0.067 32.440 32.500 0.012 0.000 0.718 264 K HN 0.607 nan 8.250 nan 0.000 0.442 265 E N 1.546 121.710 120.200 -0.061 0.000 2.051 265 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 265 E C 1.886 178.420 176.600 -0.110 0.000 0.991 265 E CA 1.450 57.798 56.400 -0.086 0.000 0.799 265 E CB 0.013 29.638 29.700 -0.124 0.000 0.748 265 E HN 0.230 nan 8.360 nan 0.000 0.449 266 E N -0.404 119.686 120.200 -0.183 0.000 2.130 266 E HA -0.250 4.099 4.350 -0.002 0.000 0.196 266 E C 1.636 178.186 176.600 -0.083 0.000 0.998 266 E CA 1.354 57.661 56.400 -0.155 0.000 0.806 266 E CB -0.045 29.549 29.700 -0.176 0.000 0.738 266 E HN 0.258 nan 8.360 nan 0.000 0.459 267 N N 0.317 118.988 118.700 -0.048 0.000 2.171 267 N HA -0.090 4.648 4.740 -0.002 0.000 0.184 267 N C 2.022 177.568 175.510 0.060 0.000 1.021 267 N CA 0.653 53.691 53.050 -0.020 0.000 0.854 267 N CB -0.277 38.233 38.487 0.038 0.000 0.994 267 N HN 0.198 nan 8.380 nan 0.000 0.426 268 L N 1.100 122.374 121.223 0.085 0.000 1.989 268 L HA -0.193 4.146 4.340 -0.002 0.000 0.211 268 L C 1.747 178.658 176.870 0.069 0.000 1.071 268 L CA 1.117 56.022 54.840 0.108 0.000 0.749 268 L CB -0.564 41.522 42.059 0.045 0.000 0.890 268 L HN 0.145 nan 8.230 nan 0.000 0.431 269 N N -0.286 118.418 118.700 0.008 0.000 2.149 269 N HA -0.229 4.510 4.740 -0.002 0.000 0.188 269 N C 1.783 177.281 175.510 -0.020 0.000 1.019 269 N CA 1.434 54.478 53.050 -0.010 0.000 0.857 269 N CB -0.253 38.213 38.487 -0.034 0.000 0.997 269 N HN 0.352 nan 8.380 nan 0.000 0.426 270 M N -0.258 119.308 119.600 -0.058 0.000 2.200 270 M HA -0.094 4.385 4.480 -0.002 0.000 0.265 270 M C 1.633 177.861 176.300 -0.119 0.000 1.066 270 M CA 1.287 56.522 55.300 -0.109 0.000 1.127 270 M CB -0.011 32.487 32.600 -0.171 0.000 1.379 270 M HN 0.166 nan 8.290 nan 0.000 0.420 271 H N 0.032 119.093 119.070 -0.014 0.000 2.387 271 H HA -0.127 4.428 4.556 -0.002 0.000 0.299 271 H C 1.945 177.267 175.328 -0.010 0.000 1.090 271 H CA 1.609 57.651 56.048 -0.011 0.000 1.332 271 H CB -0.299 29.457 29.762 -0.011 0.000 1.386 271 H HN 0.574 nan 8.280 nan 0.000 0.516 272 Q N -0.409 119.452 119.800 0.102 0.000 2.084 272 Q HA -0.116 4.222 4.340 -0.002 0.000 0.202 272 Q C 2.265 178.281 176.000 0.028 0.000 0.978 272 Q CA 1.056 56.889 55.803 0.051 0.000 0.844 272 Q CB 0.074 28.830 28.738 0.030 0.000 0.898 272 Q HN 0.288 nan 8.270 nan 0.000 0.426 273 M N 0.072 119.679 119.600 0.011 0.000 2.296 273 M HA -0.100 4.378 4.480 -0.002 0.000 0.265 273 M C 2.043 178.345 176.300 0.003 0.000 1.064 273 M CA 1.235 56.535 55.300 -0.000 0.000 1.109 273 M CB -0.664 31.927 32.600 -0.014 0.000 1.396 273 M HN 0.253 nan 8.290 nan 0.000 0.430 274 L N -0.159 121.069 121.223 0.010 0.000 2.056 274 L HA -0.219 4.120 4.340 -0.002 0.000 0.207 274 L C 2.110 178.996 176.870 0.027 0.000 1.078 274 L CA 0.929 55.780 54.840 0.017 0.000 0.749 274 L CB -0.675 41.403 42.059 0.031 0.000 0.901 274 L HN 0.246 nan 8.230 nan 0.000 0.433 275 D N -0.341 120.081 120.400 0.037 0.000 2.104 275 D HA -0.258 4.380 4.640 -0.002 0.000 0.194 275 D C 2.077 178.386 176.300 0.016 0.000 0.994 275 D CA 1.279 55.295 54.000 0.027 0.000 0.830 275 D CB -0.213 40.604 40.800 0.027 0.000 0.959 275 D HN 0.219 nan 8.370 nan 0.000 0.452 276 Q N 0.612 120.420 119.800 0.013 0.000 2.096 276 Q HA -0.118 4.220 4.340 -0.002 0.000 0.204 276 Q C 1.999 178.002 176.000 0.006 0.000 0.982 276 Q CA 1.991 57.799 55.803 0.008 0.000 0.850 276 Q CB -0.630 28.111 28.738 0.006 0.000 0.901 276 Q HN 0.179 nan 8.270 nan 0.000 0.422 277 T N 0.961 115.518 114.554 0.005 0.000 2.720 277 T HA -0.162 4.186 4.350 -0.002 0.000 0.268 277 T C 1.576 176.279 174.700 0.005 0.000 1.037 277 T CA 1.279 63.381 62.100 0.004 0.000 1.144 277 T CB -0.408 68.462 68.868 0.002 0.000 0.864 277 T HN 0.267 nan 8.240 nan 0.000 0.444 278 L N 0.875 122.102 121.223 0.008 0.000 2.046 278 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 278 L C 2.115 178.989 176.870 0.006 0.000 1.077 278 L CA 1.464 56.308 54.840 0.008 0.000 0.747 278 L CB -0.787 41.279 42.059 0.011 0.000 0.896 278 L HN 0.159 nan 8.230 nan 0.000 0.432 279 L N -0.309 120.918 121.223 0.006 0.000 2.017 279 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 279 L C 2.544 179.416 176.870 0.003 0.000 1.073 279 L CA 1.902 56.745 54.840 0.004 0.000 0.745 279 L CB -1.196 40.865 42.059 0.004 0.000 0.894 279 L HN 0.455 nan 8.230 nan 0.000 0.432 280 E N -0.573 119.628 120.200 0.003 0.000 2.204 280 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 280 E C 2.332 178.933 176.600 0.002 0.000 0.989 280 E CA 0.477 56.879 56.400 0.002 0.000 0.824 280 E CB 0.003 29.704 29.700 0.002 0.000 0.756 280 E HN 0.435 nan 8.360 nan 0.000 0.477 281 L N 1.003 122.227 121.223 0.002 0.000 2.156 281 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 281 L C 1.857 178.729 176.870 0.002 0.000 1.095 281 L CA 0.552 55.394 54.840 0.002 0.000 0.770 281 L CB -0.186 41.875 42.059 0.003 0.000 0.914 281 L HN 0.136 nan 8.230 nan 0.000 0.439 282 N N -0.360 118.342 118.700 0.003 0.000 2.376 282 N HA -0.016 4.722 4.740 -0.002 0.000 0.177 282 N C 0.458 175.969 175.510 0.002 0.000 1.024 282 N CA 0.451 53.503 53.050 0.002 0.000 0.893 282 N CB -0.117 38.371 38.487 0.003 0.000 0.980 282 N HN 0.329 nan 8.380 nan 0.000 0.439 283 N N 0.000 118.701 118.700 0.002 0.000 1.763 283 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 283 N CA 0.000 53.051 53.050 0.001 0.000 0.885 283 N CB 0.000 38.488 38.487 0.001 0.000 1.341 283 N HN 0.000 nan 8.380 nan 0.000 0.667