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 3fdz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKLVLIRHG ESTWNKENRF TGWVDVDLTE QGNREARQAG QLLKEAGYTF DATA SEQUENCE DIAYTSVLKR AIRTLWHVQD QMDLMYVPVV HSWRLNERHY GALSGLNKAE DATA SEQUENCE TAAKYGDEQV LVWRRSYDTP PPALEPGDER APYADPRYAK VPREQLPLTE DATA SEQUENCE CLKDTVARVL PLWNESIAPA VKAGKQVLIA AHGNSLRALI KYLDGISDAD DATA SEQUENCE IVGLNIPNGV PLVYELDESL TPIRHYYLGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.954 176.300 -0.577 0.000 1.140 1 M CA 0.000 55.021 55.300 -0.465 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.169 0.000 1.302 2 Y N 1.558 121.914 120.300 0.093 0.000 2.576 2 Y HA 0.638 5.189 4.550 0.003 0.000 0.346 2 Y C -0.534 175.450 175.900 0.140 0.000 1.018 2 Y CA -0.902 57.264 58.100 0.110 0.000 1.050 2 Y CB 1.867 40.396 38.460 0.115 0.000 1.280 2 Y HN 0.419 nan 8.280 nan 0.000 0.474 3 K N 1.760 122.361 120.400 0.335 0.000 2.259 3 K HA 0.701 5.022 4.320 0.003 0.000 0.252 3 K C -1.856 174.935 176.600 0.319 0.000 0.936 3 K CA -1.013 55.455 56.287 0.303 0.000 0.810 3 K CB 2.600 35.283 32.500 0.305 0.000 1.143 3 K HN 0.532 nan 8.250 nan 0.000 0.427 4 L N 2.395 123.795 121.223 0.295 0.000 2.438 4 L HA 0.440 4.782 4.340 0.003 0.000 0.270 4 L C -1.595 175.409 176.870 0.224 0.000 0.972 4 L CA -0.641 54.355 54.840 0.260 0.000 0.831 4 L CB 1.999 44.201 42.059 0.239 0.000 1.273 4 L HN 0.327 nan 8.230 nan 0.000 0.405 5 V N 5.851 125.884 119.914 0.197 0.000 2.513 5 V HA 0.576 4.698 4.120 0.003 0.000 0.299 5 V C -0.108 175.992 176.094 0.010 0.000 1.035 5 V CA -0.539 61.827 62.300 0.111 0.000 0.889 5 V CB 1.594 33.527 31.823 0.184 0.000 0.988 5 V HN 0.669 nan 8.190 nan 0.000 0.440 6 L N 5.284 126.517 121.223 0.017 0.000 2.354 6 L HA 0.744 5.085 4.340 0.003 0.000 0.269 6 L C -0.771 176.104 176.870 0.009 0.000 1.005 6 L CA -0.641 54.197 54.840 -0.005 0.000 0.819 6 L CB 2.313 44.373 42.059 0.001 0.000 1.311 6 L HN 0.581 nan 8.230 nan 0.000 0.423 7 I N 1.712 122.274 120.570 -0.013 0.000 2.710 7 I HA 0.340 4.511 4.170 0.003 0.000 0.290 7 I C -0.877 175.213 176.117 -0.044 0.000 1.318 7 I CA -0.437 60.859 61.300 -0.006 0.000 1.045 7 I CB 2.263 40.252 38.000 -0.018 0.000 1.307 7 I HN 0.677 nan 8.210 nan 0.000 0.424 8 R N 5.025 125.486 120.500 -0.064 0.000 2.490 8 R HA 0.350 4.692 4.340 0.003 0.000 0.278 8 R C -0.624 175.535 176.300 -0.236 0.000 1.069 8 R CA -0.351 55.646 56.100 -0.171 0.000 1.080 8 R CB 0.630 30.812 30.300 -0.196 0.000 1.030 8 R HN 0.773 nan 8.270 nan 0.000 0.491 9 H N 0.971 119.950 119.070 -0.152 0.000 2.929 9 H HA 0.197 4.754 4.556 0.002 0.000 0.358 9 H C 0.611 175.903 175.328 -0.061 0.000 1.111 9 H CA 0.021 55.988 56.048 -0.136 0.000 1.409 9 H CB 0.218 29.849 29.762 -0.220 0.000 1.373 9 H HN 0.766 nan 8.280 nan 0.000 0.610 10 G N 0.715 109.562 108.800 0.078 0.000 2.744 10 G HA2 -0.027 3.935 3.960 0.003 0.000 0.257 10 G HA3 -0.027 3.935 3.960 0.003 0.000 0.257 10 G C -0.397 174.586 174.900 0.137 0.000 1.244 10 G CA -0.415 44.715 45.100 0.051 0.000 0.916 10 G HN 0.960 nan 8.290 nan 0.000 0.564 11 E N -0.687 119.558 120.200 0.075 0.000 2.529 11 E HA 0.159 4.511 4.350 0.003 0.000 0.259 11 E C 0.670 177.359 176.600 0.149 0.000 0.966 11 E CA 0.188 56.651 56.400 0.105 0.000 0.937 11 E CB 0.241 29.976 29.700 0.059 0.000 0.923 11 E HN 0.484 nan 8.360 nan 0.000 0.468 12 S N 2.208 118.022 115.700 0.189 0.000 2.690 12 S HA 0.171 4.643 4.470 0.003 0.000 0.291 12 S C 1.319 175.994 174.600 0.125 0.000 1.138 12 S CA -0.079 58.191 58.200 0.116 0.000 1.013 12 S CB 1.516 64.756 63.200 0.066 0.000 1.053 12 S HN 0.692 nan 8.310 nan 0.000 0.539 13 T N -1.458 113.154 114.554 0.096 0.000 2.685 13 T HA -0.166 4.185 4.350 0.003 0.000 0.268 13 T C 1.036 175.944 174.700 0.346 0.000 1.034 13 T CA 1.380 63.587 62.100 0.178 0.000 1.149 13 T CB -0.645 68.319 68.868 0.160 0.000 0.860 13 T HN 0.714 nan 8.240 nan 0.000 0.449 14 W N 2.226 123.539 121.300 0.022 0.000 2.640 14 W HA 0.399 5.061 4.660 0.002 0.000 0.268 14 W C 2.118 178.646 176.519 0.013 0.000 1.263 14 W CA -1.040 56.313 57.345 0.013 0.000 1.344 14 W CB -1.055 28.417 29.460 0.020 0.000 1.093 14 W HN 0.423 nan 8.180 nan 0.000 0.603 15 N N 0.703 119.558 118.700 0.259 0.000 2.036 15 N HA -0.250 4.492 4.740 0.003 0.000 0.195 15 N C 1.885 177.451 175.510 0.093 0.000 1.037 15 N CA 1.835 54.981 53.050 0.160 0.000 0.855 15 N CB -0.405 38.182 38.487 0.165 0.000 1.033 15 N HN 0.073 nan 8.380 nan 0.000 0.423 16 K N 1.662 122.122 120.400 0.100 0.000 2.097 16 K HA -0.135 4.187 4.320 0.003 0.000 0.205 16 K C 0.943 177.563 176.600 0.032 0.000 1.050 16 K CA 1.309 57.632 56.287 0.060 0.000 0.938 16 K CB 0.076 32.615 32.500 0.065 0.000 0.718 16 K HN 0.268 nan 8.250 nan 0.000 0.442 17 E N 0.659 120.885 120.200 0.042 0.000 2.502 17 E HA -0.055 4.297 4.350 0.003 0.000 0.194 17 E C -0.221 176.313 176.600 -0.111 0.000 1.062 17 E CA -0.165 56.211 56.400 -0.041 0.000 0.867 17 E CB -0.085 29.568 29.700 -0.078 0.000 0.888 17 E HN 0.326 nan 8.360 nan 0.000 0.510 18 N N 1.636 120.287 118.700 -0.081 0.000 2.740 18 N HA -0.201 4.541 4.740 0.003 0.000 0.248 18 N C -1.362 173.975 175.510 -0.289 0.000 1.062 18 N CA 0.619 53.579 53.050 -0.150 0.000 0.704 18 N CB -0.885 37.520 38.487 -0.136 0.000 0.968 18 N HN 0.139 nan 8.380 nan 0.000 0.547 19 R N 0.175 120.519 120.500 -0.261 0.000 2.387 19 R HA 0.351 4.693 4.340 0.003 0.000 0.314 19 R C -0.171 176.012 176.300 -0.194 0.000 0.958 19 R CA -0.787 55.085 56.100 -0.380 0.000 0.846 19 R CB 0.579 30.470 30.300 -0.683 0.000 1.147 19 R HN 0.036 nan 8.270 nan 0.000 0.447 20 F N 1.455 121.307 119.950 -0.164 0.000 2.612 20 F HA -0.085 4.444 4.527 0.004 0.000 0.389 20 F C 1.580 177.488 175.800 0.179 0.000 1.055 20 F CA 0.683 58.543 58.000 -0.234 0.000 1.232 20 F CB 0.273 38.854 39.000 -0.698 0.000 1.044 20 F HN 0.571 nan 8.300 nan 0.000 0.560 21 T N 1.358 116.246 114.554 0.556 0.000 3.053 21 T HA 0.346 4.698 4.350 0.003 0.000 0.236 21 T C 1.644 176.580 174.700 0.393 0.000 0.996 21 T CA 0.553 62.988 62.100 0.557 0.000 1.185 21 T CB -0.613 68.483 68.868 0.380 0.000 0.892 21 T HN 0.962 nan 8.240 nan 0.000 0.432 22 G N 0.983 110.029 108.800 0.410 0.000 2.591 22 G HA2 -0.276 3.685 3.960 0.003 0.000 0.298 22 G HA3 -0.276 3.685 3.960 0.003 0.000 0.298 22 G C 0.404 175.408 174.900 0.174 0.000 1.195 22 G CA 0.525 45.754 45.100 0.215 0.000 0.989 22 G HN 0.446 nan 8.290 nan 0.000 0.551 23 W N 1.193 122.311 121.300 -0.305 0.000 3.256 23 W HA 0.468 5.130 4.660 0.004 0.000 0.269 23 W C 1.375 177.811 176.519 -0.138 0.000 1.310 23 W CA 0.122 57.343 57.345 -0.206 0.000 1.673 23 W CB -0.717 28.631 29.460 -0.188 0.000 1.115 23 W HN 0.368 nan 8.180 nan 0.000 0.686 24 V N 2.131 122.069 119.914 0.040 0.000 2.617 24 V HA -0.169 3.953 4.120 0.003 0.000 0.304 24 V C 0.634 176.593 176.094 -0.226 0.000 1.040 24 V CA 0.489 62.723 62.300 -0.111 0.000 1.149 24 V CB 0.386 32.072 31.823 -0.230 0.000 0.914 24 V HN -0.111 nan 8.190 nan 0.000 0.487 25 D N 3.878 124.144 120.400 -0.223 0.000 3.168 25 D HA 0.209 4.851 4.640 0.003 0.000 0.255 25 D C 0.254 176.382 176.300 -0.287 0.000 1.314 25 D CA -0.290 53.583 54.000 -0.212 0.000 0.900 25 D CB 0.097 40.809 40.800 -0.146 0.000 1.072 25 D HN 0.504 nan 8.370 nan 0.000 0.487 26 V N -1.506 118.156 119.914 -0.420 0.000 3.096 26 V HA 0.328 4.450 4.120 0.003 0.000 0.306 26 V C 0.643 176.564 176.094 -0.288 0.000 1.088 26 V CA -0.571 61.452 62.300 -0.462 0.000 1.129 26 V CB 1.281 32.644 31.823 -0.767 0.000 1.014 26 V HN 0.032 nan 8.190 nan 0.000 0.486 27 D N 0.692 120.965 120.400 -0.212 0.000 2.437 27 D HA 0.468 5.110 4.640 0.003 0.000 0.259 27 D C -0.166 176.082 176.300 -0.087 0.000 1.118 27 D CA -0.561 53.354 54.000 -0.141 0.000 1.017 27 D CB 1.563 42.307 40.800 -0.094 0.000 1.120 27 D HN 0.665 nan 8.370 nan 0.000 0.541 28 L N 0.926 122.122 121.223 -0.045 0.000 2.426 28 L HA 0.155 4.496 4.340 0.003 0.000 0.271 28 L C 1.333 178.222 176.870 0.032 0.000 1.169 28 L CA -0.305 54.544 54.840 0.016 0.000 0.836 28 L CB 0.775 42.866 42.059 0.054 0.000 1.112 28 L HN 0.478 nan 8.230 nan 0.000 0.465 29 T N -1.853 112.729 114.554 0.047 0.000 2.732 29 T HA 0.032 4.384 4.350 0.003 0.000 0.287 29 T C 0.890 175.613 174.700 0.039 0.000 0.993 29 T CA -0.487 61.641 62.100 0.045 0.000 0.966 29 T CB 1.073 69.971 68.868 0.050 0.000 1.047 29 T HN 0.621 nan 8.240 nan 0.000 0.527 30 E N -0.229 119.990 120.200 0.031 0.000 2.106 30 E HA -0.158 4.194 4.350 0.003 0.000 0.192 30 E C 2.267 178.867 176.600 0.000 0.000 0.984 30 E CA 1.517 57.929 56.400 0.019 0.000 0.806 30 E CB -0.530 29.182 29.700 0.019 0.000 0.750 30 E HN 0.778 nan 8.360 nan 0.000 0.458 31 Q N -0.578 119.227 119.800 0.007 0.000 2.112 31 Q HA -0.153 4.188 4.340 0.003 0.000 0.206 31 Q C 2.032 178.028 176.000 -0.007 0.000 0.987 31 Q CA 1.882 57.685 55.803 -0.001 0.000 0.858 31 Q CB -0.571 28.172 28.738 0.009 0.000 0.905 31 Q HN 0.427 nan 8.270 nan 0.000 0.420 32 G N 0.633 109.442 108.800 0.014 0.000 2.402 32 G HA2 -0.256 3.705 3.960 0.003 0.000 0.216 32 G HA3 -0.256 3.705 3.960 0.003 0.000 0.216 32 G C 1.277 176.174 174.900 -0.005 0.000 1.162 32 G CA 0.706 45.822 45.100 0.027 0.000 0.777 32 G HN 0.328 nan 8.290 nan 0.000 0.539 33 N N 0.548 119.230 118.700 -0.031 0.000 2.104 33 N HA -0.115 4.627 4.740 0.003 0.000 0.190 33 N C 2.219 177.521 175.510 -0.347 0.000 1.024 33 N CA 1.213 54.145 53.050 -0.196 0.000 0.853 33 N CB -0.262 38.166 38.487 -0.098 0.000 1.008 33 N HN 0.422 nan 8.380 nan 0.000 0.424 34 R N 1.467 121.866 120.500 -0.168 0.000 2.090 34 R HA -0.035 4.307 4.340 0.003 0.000 0.228 34 R C 1.761 178.006 176.300 -0.092 0.000 1.110 34 R CA 1.157 57.179 56.100 -0.130 0.000 0.973 34 R CB 0.036 30.296 30.300 -0.067 0.000 0.869 34 R HN 0.227 nan 8.270 nan 0.000 0.440 35 E N 0.221 120.384 120.200 -0.062 0.000 2.051 35 E HA -0.197 4.154 4.350 0.003 0.000 0.192 35 E C 1.998 178.582 176.600 -0.028 0.000 0.991 35 E CA 1.399 57.777 56.400 -0.037 0.000 0.799 35 E CB -0.160 29.524 29.700 -0.027 0.000 0.748 35 E HN 0.507 nan 8.360 nan 0.000 0.449 36 A N 1.391 124.192 122.820 -0.031 0.000 1.877 36 A HA -0.214 4.108 4.320 0.003 0.000 0.216 36 A C 2.070 179.673 177.584 0.032 0.000 1.186 36 A CA 1.424 53.478 52.037 0.028 0.000 0.620 36 A CB -0.418 18.653 19.000 0.118 0.000 0.822 36 A HN 0.072 nan 8.150 nan 0.000 0.443 37 R N -0.699 119.754 120.500 -0.078 0.000 2.083 37 R HA -0.170 4.171 4.340 0.003 0.000 0.237 37 R C 2.540 178.849 176.300 0.015 0.000 1.137 37 R CA 1.828 57.912 56.100 -0.026 0.000 0.951 37 R CB -0.367 29.869 30.300 -0.107 0.000 0.851 37 R HN 0.700 nan 8.270 nan 0.000 0.434 38 Q N -0.225 119.573 119.800 -0.005 0.000 2.084 38 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 38 Q C 2.215 178.234 176.000 0.032 0.000 0.978 38 Q CA 1.432 57.242 55.803 0.012 0.000 0.844 38 Q CB -0.140 28.597 28.738 -0.001 0.000 0.898 38 Q HN 0.353 nan 8.270 nan 0.000 0.426 39 A N 1.132 123.971 122.820 0.032 0.000 1.908 39 A HA -0.161 4.160 4.320 0.003 0.000 0.218 39 A C 2.280 179.910 177.584 0.076 0.000 1.181 39 A CA 1.776 53.842 52.037 0.047 0.000 0.627 39 A CB -1.277 17.748 19.000 0.041 0.000 0.818 39 A HN 0.493 nan 8.150 nan 0.000 0.445 40 G N -1.184 107.671 108.800 0.091 0.000 2.459 40 G HA2 -0.270 3.692 3.960 0.003 0.000 0.217 40 G HA3 -0.270 3.692 3.960 0.003 0.000 0.217 40 G C 1.608 176.569 174.900 0.102 0.000 1.183 40 G CA 1.272 46.443 45.100 0.118 0.000 0.776 40 G HN 0.534 nan 8.290 nan 0.000 0.552 41 Q N -0.653 119.195 119.800 0.080 0.000 2.061 41 Q HA -0.027 4.314 4.340 0.003 0.000 0.204 41 Q C 2.486 178.531 176.000 0.075 0.000 0.984 41 Q CA 1.080 56.925 55.803 0.070 0.000 0.846 41 Q CB -0.417 28.352 28.738 0.053 0.000 0.902 41 Q HN 0.406 nan 8.270 nan 0.000 0.421 42 L N -0.343 120.923 121.223 0.071 0.000 2.012 42 L HA -0.187 4.154 4.340 0.003 0.000 0.210 42 L C 1.832 178.765 176.870 0.104 0.000 1.073 42 L CA 1.650 56.537 54.840 0.078 0.000 0.748 42 L CB -0.396 41.701 42.059 0.064 0.000 0.891 42 L HN 0.271 nan 8.230 nan 0.000 0.431 43 L N -0.902 120.380 121.223 0.098 0.000 2.056 43 L HA -0.210 4.132 4.340 0.003 0.000 0.207 43 L C 2.536 179.512 176.870 0.176 0.000 1.078 43 L CA 1.454 56.369 54.840 0.124 0.000 0.749 43 L CB -0.589 41.538 42.059 0.113 0.000 0.901 43 L HN 0.218 nan 8.230 nan 0.000 0.433 44 K N 0.705 121.178 120.400 0.122 0.000 2.057 44 K HA -0.206 4.116 4.320 0.003 0.000 0.207 44 K C 1.893 178.545 176.600 0.087 0.000 1.049 44 K CA 1.642 57.984 56.287 0.092 0.000 0.931 44 K CB -0.072 32.475 32.500 0.079 0.000 0.714 44 K HN 0.303 nan 8.250 nan 0.000 0.440 45 E N -0.407 119.847 120.200 0.091 0.000 2.072 45 E HA -0.098 4.254 4.350 0.003 0.000 0.191 45 E C 1.812 178.470 176.600 0.096 0.000 0.985 45 E CA 0.987 57.434 56.400 0.078 0.000 0.801 45 E CB -0.175 29.567 29.700 0.070 0.000 0.750 45 E HN 0.459 nan 8.360 nan 0.000 0.452 46 A N 0.398 123.317 122.820 0.165 0.000 2.216 46 A HA 0.075 4.397 4.320 0.003 0.000 0.214 46 A C 1.828 179.468 177.584 0.093 0.000 1.160 46 A CA 1.050 53.216 52.037 0.215 0.000 0.725 46 A CB -0.668 18.623 19.000 0.485 0.000 0.784 46 A HN 0.379 nan 8.150 nan 0.000 0.472 47 G N -2.840 106.001 108.800 0.069 0.000 2.143 47 G HA2 -0.304 3.658 3.960 0.003 0.000 0.249 47 G HA3 -0.304 3.658 3.960 0.003 0.000 0.249 47 G C 0.009 174.851 174.900 -0.096 0.000 0.981 47 G CA 0.291 45.373 45.100 -0.030 0.000 0.665 47 G HN 0.466 nan 8.290 nan 0.000 0.528 48 Y N 0.412 120.650 120.300 -0.104 0.000 2.411 48 Y HA 0.544 5.096 4.550 0.003 0.000 0.333 48 Y C 1.144 176.806 175.900 -0.396 0.000 1.186 48 Y CA 1.251 59.205 58.100 -0.243 0.000 1.381 48 Y CB 1.436 39.745 38.460 -0.252 0.000 1.273 48 Y HN 0.150 nan 8.280 nan 0.000 0.546 49 T N 2.967 117.290 114.554 -0.385 0.000 2.841 49 T HA 0.707 5.059 4.350 0.003 0.000 0.296 49 T C -1.787 172.515 174.700 -0.663 0.000 1.166 49 T CA -0.641 61.186 62.100 -0.455 0.000 1.007 49 T CB 0.594 69.377 68.868 -0.142 0.000 1.253 49 T HN 0.266 nan 8.240 nan 0.000 0.511 50 F N 0.827 120.822 119.950 0.075 0.000 2.576 50 F HA 0.485 5.014 4.527 0.003 0.000 0.313 50 F C 0.898 176.706 175.800 0.012 0.000 1.078 50 F CA -1.046 56.984 58.000 0.051 0.000 0.921 50 F CB 1.956 40.972 39.000 0.027 0.000 1.232 50 F HN 0.517 nan 8.300 nan 0.000 0.459 51 D N 0.999 121.534 120.400 0.224 0.000 2.380 51 D HA 0.229 4.871 4.640 0.003 0.000 0.212 51 D C -0.038 176.292 176.300 0.051 0.000 1.021 51 D CA 0.996 55.066 54.000 0.118 0.000 0.884 51 D CB 1.687 42.551 40.800 0.107 0.000 1.001 51 D HN 0.356 nan 8.370 nan 0.000 0.506 52 I N -0.083 120.513 120.570 0.043 0.000 2.841 52 I HA 0.490 4.662 4.170 0.003 0.000 0.298 52 I C -2.045 173.987 176.117 -0.142 0.000 1.304 52 I CA -0.727 60.519 61.300 -0.091 0.000 1.019 52 I CB 2.161 40.090 38.000 -0.118 0.000 1.282 52 I HN -0.161 nan 8.210 nan 0.000 0.432 53 A N 5.173 127.818 122.820 -0.292 0.000 2.413 53 A HA 0.819 5.141 4.320 0.003 0.000 0.307 53 A C -2.143 175.170 177.584 -0.453 0.000 1.087 53 A CA -0.314 51.552 52.037 -0.286 0.000 0.750 53 A CB 1.242 20.095 19.000 -0.245 0.000 1.296 53 A HN 0.628 nan 8.150 nan 0.000 0.423 54 Y N -0.078 120.113 120.300 -0.182 0.000 2.429 54 Y HA 0.728 5.280 4.550 0.003 0.000 0.342 54 Y C 0.779 176.584 175.900 -0.159 0.000 1.004 54 Y CA 0.016 58.017 58.100 -0.165 0.000 1.075 54 Y CB 2.766 41.157 38.460 -0.116 0.000 1.214 54 Y HN 0.812 nan 8.280 nan 0.000 0.455 55 T N 0.366 114.905 114.554 -0.024 0.000 2.754 55 T HA 0.503 4.854 4.350 0.003 0.000 0.296 55 T C -0.452 174.271 174.700 0.040 0.000 1.205 55 T CA -0.510 61.581 62.100 -0.014 0.000 1.009 55 T CB 0.753 69.582 68.868 -0.064 0.000 1.368 55 T HN 0.697 nan 8.240 nan 0.000 0.509 56 S N -0.028 115.716 115.700 0.072 0.000 2.623 56 S HA 0.428 4.900 4.470 0.003 0.000 0.278 56 S C 1.186 175.828 174.600 0.070 0.000 1.148 56 S CA 0.215 58.462 58.200 0.079 0.000 1.028 56 S CB 0.279 63.574 63.200 0.158 0.000 1.145 56 S HN 1.106 nan 8.310 nan 0.000 0.523 57 V N -1.754 118.163 119.914 0.004 0.000 3.444 57 V HA 0.468 4.590 4.120 0.003 0.000 0.308 57 V C -0.184 175.841 176.094 -0.115 0.000 1.371 57 V CA -0.293 61.975 62.300 -0.053 0.000 1.141 57 V CB -1.301 30.463 31.823 -0.097 0.000 1.037 57 V HN 0.561 nan 8.190 nan 0.000 0.433 58 L N 1.879 123.059 121.223 -0.072 0.000 2.282 58 L HA 0.470 4.812 4.340 0.003 0.000 0.288 58 L C 1.563 178.355 176.870 -0.129 0.000 1.033 58 L CA -0.620 54.164 54.840 -0.094 0.000 0.807 58 L CB 1.926 43.958 42.059 -0.045 0.000 1.209 58 L HN 0.243 nan 8.230 nan 0.000 0.423 59 K N 3.580 123.860 120.400 -0.199 0.000 2.280 59 K HA -0.166 4.155 4.320 0.003 0.000 0.202 59 K C 1.643 178.074 176.600 -0.282 0.000 1.047 59 K CA 1.260 57.378 56.287 -0.281 0.000 0.942 59 K CB -0.060 32.279 32.500 -0.269 0.000 0.739 59 K HN 0.661 nan 8.250 nan 0.000 0.457 60 R N 0.621 120.972 120.500 -0.247 0.000 2.115 60 R HA 0.066 4.408 4.340 0.003 0.000 0.226 60 R C 2.226 178.377 176.300 -0.249 0.000 1.100 60 R CA 1.025 56.958 56.100 -0.279 0.000 0.980 60 R CB -0.410 29.622 30.300 -0.447 0.000 0.875 60 R HN 0.202 nan 8.270 nan 0.000 0.445 61 A N 1.872 124.528 122.820 -0.274 0.000 1.874 61 A HA 0.050 4.371 4.320 0.003 0.000 0.214 61 A C 2.229 179.700 177.584 -0.189 0.000 1.189 61 A CA 0.851 52.744 52.037 -0.240 0.000 0.615 61 A CB -0.326 18.487 19.000 -0.311 0.000 0.830 61 A HN 0.253 nan 8.150 nan 0.000 0.443 62 I N -0.961 119.460 120.570 -0.248 0.000 2.252 62 I HA -0.218 3.954 4.170 0.003 0.000 0.245 62 I C 2.688 178.417 176.117 -0.647 0.000 1.102 62 I CA 1.515 62.586 61.300 -0.382 0.000 1.385 62 I CB -0.300 37.431 38.000 -0.448 0.000 1.064 62 I HN 0.306 nan 8.210 nan 0.000 0.414 63 R N 0.542 120.686 120.500 -0.592 0.000 2.096 63 R HA -0.148 4.194 4.340 0.003 0.000 0.235 63 R C 2.304 178.537 176.300 -0.111 0.000 1.127 63 R CA 1.971 57.788 56.100 -0.471 0.000 0.968 63 R CB -0.255 29.874 30.300 -0.285 0.000 0.861 63 R HN 0.303 nan 8.270 nan 0.000 0.440 64 T N 1.975 116.512 114.554 -0.028 0.000 2.635 64 T HA -0.209 4.143 4.350 0.003 0.000 0.267 64 T C 1.683 176.435 174.700 0.086 0.000 1.040 64 T CA 1.469 63.622 62.100 0.088 0.000 1.156 64 T CB -0.380 68.515 68.868 0.044 0.000 0.863 64 T HN 0.167 nan 8.240 nan 0.000 0.430 65 L N 0.070 121.296 121.223 0.005 0.000 2.013 65 L HA -0.112 4.230 4.340 0.003 0.000 0.212 65 L C 2.086 179.072 176.870 0.193 0.000 1.073 65 L CA 1.751 56.620 54.840 0.047 0.000 0.753 65 L CB -1.013 41.044 42.059 -0.005 0.000 0.890 65 L HN 0.333 nan 8.230 nan 0.000 0.432 66 W N -0.181 121.087 121.300 -0.054 0.000 2.335 66 W HA -0.201 4.461 4.660 0.003 0.000 0.311 66 W C 2.998 179.468 176.519 -0.081 0.000 1.213 66 W CA 1.627 58.913 57.345 -0.099 0.000 1.274 66 W CB -1.394 27.954 29.460 -0.188 0.000 1.148 66 W HN 0.345 nan 8.180 nan 0.000 0.498 67 H N -0.829 118.398 119.070 0.261 0.000 2.352 67 H HA -0.110 4.448 4.556 0.003 0.000 0.299 67 H C 2.286 177.685 175.328 0.118 0.000 1.097 67 H CA 2.066 58.206 56.048 0.155 0.000 1.311 67 H CB -0.899 28.931 29.762 0.112 0.000 1.377 67 H HN -0.050 nan 8.280 nan 0.000 0.504 68 V N 1.291 121.347 119.914 0.236 0.000 2.261 68 V HA -0.278 3.843 4.120 0.003 0.000 0.246 68 V C 2.496 178.685 176.094 0.158 0.000 1.047 68 V CA 1.854 64.258 62.300 0.172 0.000 1.015 68 V CB -0.517 31.385 31.823 0.132 0.000 0.642 68 V HN 0.425 nan 8.190 nan 0.000 0.446 69 Q N -0.619 119.262 119.800 0.136 0.000 2.061 69 Q HA -0.278 4.063 4.340 0.003 0.000 0.204 69 Q C 2.155 178.198 176.000 0.070 0.000 0.984 69 Q CA 1.942 57.796 55.803 0.085 0.000 0.846 69 Q CB -0.378 28.387 28.738 0.045 0.000 0.902 69 Q HN 0.622 nan 8.270 nan 0.000 0.421 70 D N 0.428 120.876 120.400 0.080 0.000 2.108 70 D HA -0.190 4.452 4.640 0.003 0.000 0.190 70 D C 1.954 178.309 176.300 0.091 0.000 0.995 70 D CA 1.292 55.335 54.000 0.072 0.000 0.834 70 D CB 0.030 40.885 40.800 0.090 0.000 0.967 70 D HN 0.112 nan 8.370 nan 0.000 0.446 71 Q N -0.623 119.247 119.800 0.118 0.000 2.234 71 Q HA -0.072 4.270 4.340 0.003 0.000 0.206 71 Q C 2.108 178.164 176.000 0.094 0.000 0.980 71 Q CA 0.830 56.694 55.803 0.103 0.000 0.869 71 Q CB -0.259 28.544 28.738 0.109 0.000 0.912 71 Q HN 0.523 nan 8.270 nan 0.000 0.436 72 M N -0.360 119.301 119.600 0.102 0.000 2.428 72 M HA 0.030 4.512 4.480 0.003 0.000 0.239 72 M C -0.270 176.082 176.300 0.087 0.000 1.121 72 M CA 0.043 55.402 55.300 0.098 0.000 1.019 72 M CB 0.369 33.046 32.600 0.127 0.000 1.485 72 M HN -0.043 nan 8.290 nan 0.000 0.484 73 D N 1.834 122.285 120.400 0.086 0.000 2.699 73 D HA -0.173 4.469 4.640 0.003 0.000 0.239 73 D C -0.756 175.618 176.300 0.122 0.000 1.136 73 D CA 0.645 54.708 54.000 0.106 0.000 0.668 73 D CB -1.051 39.817 40.800 0.113 0.000 1.060 73 D HN 0.421 nan 8.370 nan 0.000 0.429 74 L N 0.348 121.573 121.223 0.002 0.000 3.083 74 L HA 0.322 4.663 4.340 0.003 0.000 0.286 74 L C 1.676 178.364 176.870 -0.303 0.000 1.307 74 L CA -0.448 54.226 54.840 -0.277 0.000 0.897 74 L CB 0.175 42.129 42.059 -0.175 0.000 1.306 74 L HN 0.118 nan 8.230 nan 0.000 0.569 75 M N -0.634 118.898 119.600 -0.115 0.000 2.557 75 M HA -0.089 4.393 4.480 0.003 0.000 0.259 75 M C 1.626 177.887 176.300 -0.066 0.000 1.086 75 M CA 1.617 56.866 55.300 -0.085 0.000 1.096 75 M CB -0.155 32.415 32.600 -0.051 0.000 1.424 75 M HN 0.511 nan 8.290 nan 0.000 0.488 76 Y N -0.629 119.665 120.300 -0.010 0.000 2.482 76 Y HA 0.379 4.930 4.550 0.003 0.000 0.270 76 Y C 0.686 176.586 175.900 -0.000 0.000 1.152 76 Y CA -1.157 56.937 58.100 -0.011 0.000 1.292 76 Y CB -1.237 37.219 38.460 -0.007 0.000 1.070 76 Y HN -0.012 nan 8.280 nan 0.000 0.528 77 V N -0.429 119.238 119.914 -0.412 0.000 2.924 77 V HA 0.377 4.499 4.120 0.003 0.000 0.305 77 V C -2.425 173.609 176.094 -0.100 0.000 1.073 77 V CA -2.602 59.557 62.300 -0.235 0.000 1.098 77 V CB 0.363 32.025 31.823 -0.268 0.000 1.000 77 V HN -0.018 nan 8.190 nan 0.000 0.484 78 P HA 0.309 nan 4.420 nan 0.000 0.267 78 P C -0.754 176.430 177.300 -0.194 0.000 1.205 78 P CA 0.053 63.094 63.100 -0.099 0.000 0.765 78 P CB 0.750 32.392 31.700 -0.096 0.000 0.828 79 V N 4.649 124.438 119.914 -0.209 0.000 2.444 79 V HA 0.210 4.332 4.120 0.003 0.000 0.294 79 V C 0.034 175.834 176.094 -0.490 0.000 1.022 79 V CA -0.732 61.337 62.300 -0.384 0.000 0.850 79 V CB 2.241 33.846 31.823 -0.364 0.000 0.992 79 V HN 0.203 nan 8.190 nan 0.000 0.426 80 V N 5.090 124.650 119.914 -0.589 0.000 2.348 80 V HA 0.323 4.445 4.120 0.003 0.000 0.270 80 V C -0.334 175.536 176.094 -0.373 0.000 1.037 80 V CA -0.615 61.447 62.300 -0.397 0.000 0.872 80 V CB 0.576 32.181 31.823 -0.364 0.000 1.002 80 V HN 0.916 nan 8.190 nan 0.000 0.464 81 H N 2.330 121.384 119.070 -0.027 0.000 2.705 81 H HA 0.558 5.116 4.556 0.003 0.000 0.291 81 H C 0.229 175.579 175.328 0.037 0.000 1.085 81 H CA 0.048 56.096 56.048 -0.001 0.000 1.357 81 H CB 1.124 30.876 29.762 -0.017 0.000 1.419 81 H HN 0.585 nan 8.280 nan 0.000 0.462 82 S N 4.131 119.903 115.700 0.121 0.000 2.532 82 S HA 0.078 4.550 4.470 0.003 0.000 0.299 82 S C 0.996 175.625 174.600 0.048 0.000 1.105 82 S CA -1.055 57.197 58.200 0.088 0.000 1.018 82 S CB 0.541 63.737 63.200 -0.006 0.000 1.021 82 S HN 0.873 nan 8.310 nan 0.000 0.483 83 W N 5.801 127.114 121.300 0.020 0.000 2.341 83 W HA -0.146 4.515 4.660 0.002 0.000 0.283 83 W C 0.917 177.390 176.519 -0.077 0.000 1.215 83 W CA 0.748 58.063 57.345 -0.050 0.000 1.211 83 W CB -0.725 28.797 29.460 0.105 0.000 1.131 83 W HN 0.728 nan 8.180 nan 0.000 0.552 84 R N 0.850 120.820 120.500 -0.884 0.000 2.241 84 R HA -0.029 4.313 4.340 0.003 0.000 0.224 84 R C 2.079 178.161 176.300 -0.363 0.000 1.101 84 R CA 1.106 56.679 56.100 -0.879 0.000 0.995 84 R CB -0.336 29.471 30.300 -0.823 0.000 0.870 84 R HN 0.316 nan 8.270 nan 0.000 0.463 85 L N 0.230 121.328 121.223 -0.207 0.000 2.607 85 L HA 0.091 4.433 4.340 0.003 0.000 0.228 85 L C 0.170 177.015 176.870 -0.040 0.000 1.123 85 L CA -0.246 54.551 54.840 -0.073 0.000 0.890 85 L CB -0.094 41.964 42.059 -0.001 0.000 1.103 85 L HN 0.169 nan 8.230 nan 0.000 0.468 86 N N 1.209 119.804 118.700 -0.175 0.000 2.329 86 N HA -0.091 4.651 4.740 0.003 0.000 0.237 86 N C 0.281 175.600 175.510 -0.318 0.000 1.258 86 N CA -0.022 52.788 53.050 -0.401 0.000 0.866 86 N CB 0.479 38.451 38.487 -0.858 0.000 1.102 86 N HN 0.057 nan 8.380 nan 0.000 0.440 87 E N 1.815 121.594 120.200 -0.703 0.000 2.481 87 E HA -0.150 4.201 4.350 0.003 0.000 0.263 87 E C -0.029 176.615 176.600 0.072 0.000 0.992 87 E CA -0.063 56.171 56.400 -0.276 0.000 0.938 87 E CB 0.499 30.030 29.700 -0.281 0.000 0.933 87 E HN 0.239 nan 8.360 nan 0.000 0.453 88 R N 4.035 124.570 120.500 0.058 0.000 2.523 88 R HA -0.141 4.200 4.340 0.003 0.000 0.281 88 R C -0.520 175.788 176.300 0.012 0.000 0.969 88 R CA 0.208 56.327 56.100 0.030 0.000 1.093 88 R CB -0.076 30.150 30.300 -0.124 0.000 0.917 88 R HN 0.680 nan 8.270 nan 0.000 0.408 89 H N 4.387 123.394 119.070 -0.106 0.000 2.848 89 H HA -0.058 4.499 4.556 0.003 0.000 0.317 89 H C -0.266 174.911 175.328 -0.252 0.000 1.046 89 H CA 0.437 56.300 56.048 -0.307 0.000 1.470 89 H CB 0.513 29.834 29.762 -0.734 0.000 1.483 89 H HN 0.545 nan 8.280 nan 0.000 0.548 90 Y N 3.538 123.729 120.300 -0.181 0.000 2.457 90 Y HA 0.094 4.645 4.550 0.002 0.000 0.263 90 Y C 1.742 177.556 175.900 -0.143 0.000 1.164 90 Y CA 0.576 58.607 58.100 -0.115 0.000 1.274 90 Y CB 0.119 38.544 38.460 -0.058 0.000 1.097 90 Y HN 1.071 nan 8.280 nan 0.000 0.523 91 G N 1.047 109.988 108.800 0.234 0.000 2.574 91 G HA2 -0.378 3.583 3.960 0.003 0.000 0.286 91 G HA3 -0.378 3.583 3.960 0.003 0.000 0.286 91 G C 1.311 176.192 174.900 -0.032 0.000 1.212 91 G CA 0.482 45.632 45.100 0.084 0.000 0.979 91 G HN 0.627 nan 8.290 nan 0.000 0.557 92 A N -0.443 122.283 122.820 -0.158 0.000 2.235 92 A HA 0.497 4.819 4.320 0.003 0.000 0.208 92 A C 2.342 179.786 177.584 -0.234 0.000 1.172 92 A CA 1.580 53.517 52.037 -0.168 0.000 0.786 92 A CB -0.296 18.587 19.000 -0.196 0.000 0.804 92 A HN 0.716 nan 8.150 nan 0.000 0.479 93 L N -0.381 120.639 121.223 -0.337 0.000 2.446 93 L HA 0.042 4.383 4.340 0.003 0.000 0.219 93 L C 0.573 177.344 176.870 -0.165 0.000 1.116 93 L CA -0.084 54.476 54.840 -0.466 0.000 0.844 93 L CB -0.253 41.147 42.059 -1.097 0.000 0.970 93 L HN 0.185 nan 8.230 nan 0.000 0.457 94 S N 0.337 116.021 115.700 -0.025 0.000 2.549 94 S HA 0.273 4.745 4.470 0.003 0.000 0.286 94 S C 1.282 175.979 174.600 0.162 0.000 1.314 94 S CA 0.558 58.858 58.200 0.166 0.000 1.062 94 S CB 0.961 64.267 63.200 0.177 0.000 0.865 94 S HN 0.579 nan 8.310 nan 0.000 0.498 95 G N 1.892 110.775 108.800 0.138 0.000 2.245 95 G HA2 -0.256 3.706 3.960 0.003 0.000 0.264 95 G HA3 -0.256 3.706 3.960 0.003 0.000 0.264 95 G C 0.057 174.712 174.900 -0.407 0.000 0.985 95 G CA 0.042 44.846 45.100 -0.494 0.000 0.625 95 G HN 0.589 nan 8.290 nan 0.000 0.536 96 L N 1.219 122.380 121.223 -0.102 0.000 2.397 96 L HA 0.270 4.611 4.340 0.003 0.000 0.271 96 L C 1.021 177.831 176.870 -0.100 0.000 1.148 96 L CA -0.699 54.126 54.840 -0.026 0.000 0.825 96 L CB 0.726 42.856 42.059 0.117 0.000 1.117 96 L HN 0.290 nan 8.230 nan 0.000 0.456 97 N N 2.543 121.153 118.700 -0.151 0.000 2.468 97 N HA -0.017 4.725 4.740 0.003 0.000 0.265 97 N C 0.567 175.952 175.510 -0.209 0.000 1.199 97 N CA 0.014 52.933 53.050 -0.220 0.000 0.928 97 N CB 0.977 39.373 38.487 -0.151 0.000 1.059 97 N HN 0.591 nan 8.380 nan 0.000 0.467 98 K N 2.961 123.086 120.400 -0.459 0.000 2.097 98 K HA -0.101 4.221 4.320 0.003 0.000 0.205 98 K C 1.783 178.332 176.600 -0.086 0.000 1.050 98 K CA 1.328 57.310 56.287 -0.508 0.000 0.938 98 K CB -0.026 32.026 32.500 -0.748 0.000 0.718 98 K HN 0.599 nan 8.250 nan 0.000 0.442 99 A N 2.125 124.892 122.820 -0.089 0.000 1.873 99 A HA -0.190 4.131 4.320 0.003 0.000 0.215 99 A C 1.955 179.551 177.584 0.020 0.000 1.186 99 A CA 1.394 53.418 52.037 -0.022 0.000 0.616 99 A CB -0.380 18.596 19.000 -0.041 0.000 0.823 99 A HN 0.293 nan 8.150 nan 0.000 0.442 100 E N -0.551 119.656 120.200 0.012 0.000 2.110 100 E HA -0.131 4.220 4.350 0.003 0.000 0.193 100 E C 2.026 178.689 176.600 0.105 0.000 0.988 100 E CA 1.561 57.982 56.400 0.035 0.000 0.804 100 E CB -0.449 29.259 29.700 0.014 0.000 0.745 100 E HN 0.600 nan 8.360 nan 0.000 0.458 101 T N 1.229 115.901 114.554 0.197 0.000 2.720 101 T HA -0.198 4.153 4.350 0.003 0.000 0.268 101 T C 2.073 177.016 174.700 0.405 0.000 1.037 101 T CA 1.331 63.672 62.100 0.401 0.000 1.144 101 T CB -0.304 68.903 68.868 0.565 0.000 0.864 101 T HN 0.288 nan 8.240 nan 0.000 0.444 102 A N 1.778 124.758 122.820 0.267 0.000 1.858 102 A HA 0.122 4.444 4.320 0.003 0.000 0.216 102 A C 2.695 180.341 177.584 0.103 0.000 1.190 102 A CA 1.920 54.066 52.037 0.181 0.000 0.617 102 A CB -1.316 17.755 19.000 0.117 0.000 0.827 102 A HN 0.523 nan 8.150 nan 0.000 0.443 103 A N -0.915 121.943 122.820 0.063 0.000 2.139 103 A HA -0.209 4.113 4.320 0.003 0.000 0.221 103 A C 2.051 179.619 177.584 -0.028 0.000 1.159 103 A CA 2.230 54.276 52.037 0.014 0.000 0.662 103 A CB -0.359 18.644 19.000 0.004 0.000 0.796 103 A HN 0.621 nan 8.150 nan 0.000 0.463 104 K N -2.867 117.508 120.400 -0.043 0.000 2.306 104 K HA 0.124 4.446 4.320 0.003 0.000 0.200 104 K C 0.854 177.224 176.600 -0.383 0.000 1.083 104 K CA 0.453 56.586 56.287 -0.257 0.000 0.959 104 K CB 0.205 32.475 32.500 -0.383 0.000 0.994 104 K HN 0.444 nan 8.250 nan 0.000 0.492 105 Y N 0.043 120.388 120.300 0.075 0.000 2.481 105 Y HA 0.349 4.900 4.550 0.002 0.000 0.247 105 Y C 0.326 176.191 175.900 -0.059 0.000 1.151 105 Y CA 0.132 58.252 58.100 0.034 0.000 1.238 105 Y CB 1.643 40.170 38.460 0.111 0.000 1.179 105 Y HN 0.213 nan 8.280 nan 0.000 0.524 106 G N 0.685 109.531 108.800 0.076 0.000 2.788 106 G HA2 -0.202 3.759 3.960 0.003 0.000 0.686 106 G HA3 -0.202 3.759 3.960 0.003 0.000 0.686 106 G C -0.102 174.801 174.900 0.005 0.000 1.147 106 G CA -0.314 44.795 45.100 0.015 0.000 0.755 106 G HN 0.150 nan 8.290 nan 0.000 0.634 107 D N 1.222 121.626 120.400 0.006 0.000 2.104 107 D HA -0.106 4.536 4.640 0.003 0.000 0.194 107 D C 2.147 178.433 176.300 -0.024 0.000 0.994 107 D CA 1.927 55.934 54.000 0.011 0.000 0.830 107 D CB 0.127 40.935 40.800 0.014 0.000 0.959 107 D HN 0.696 nan 8.370 nan 0.000 0.452 108 E N 0.656 120.825 120.200 -0.050 0.000 2.049 108 E HA -0.241 4.111 4.350 0.003 0.000 0.198 108 E C 2.023 178.521 176.600 -0.170 0.000 1.007 108 E CA 1.309 57.660 56.400 -0.081 0.000 0.809 108 E CB -0.205 29.448 29.700 -0.078 0.000 0.749 108 E HN 0.111 nan 8.360 nan 0.000 0.450 109 Q N 0.511 120.152 119.800 -0.264 0.000 2.030 109 Q HA -0.151 4.190 4.340 0.003 0.000 0.204 109 Q C 2.130 177.684 176.000 -0.744 0.000 0.986 109 Q CA 1.679 57.127 55.803 -0.592 0.000 0.843 109 Q CB -0.510 27.858 28.738 -0.617 0.000 0.904 109 Q HN 0.204 nan 8.270 nan 0.000 0.420 110 V N 0.516 120.233 119.914 -0.328 0.000 2.255 110 V HA -0.265 3.856 4.120 0.003 0.000 0.247 110 V C 2.372 178.529 176.094 0.104 0.000 1.051 110 V CA 1.936 64.258 62.300 0.037 0.000 1.018 110 V CB -0.657 31.317 31.823 0.252 0.000 0.641 110 V HN 0.492 nan 8.190 nan 0.000 0.445 111 L N 0.499 121.747 121.223 0.042 0.000 2.127 111 L HA -0.166 4.175 4.340 0.003 0.000 0.211 111 L C 2.493 179.399 176.870 0.059 0.000 1.089 111 L CA 2.207 57.094 54.840 0.078 0.000 0.757 111 L CB -0.235 41.850 42.059 0.043 0.000 0.899 111 L HN 0.477 nan 8.230 nan 0.000 0.434 112 V N -4.075 115.805 119.914 -0.057 0.000 2.358 112 V HA -0.234 3.888 4.120 0.003 0.000 0.246 112 V C 2.246 178.390 176.094 0.083 0.000 1.047 112 V CA 1.115 63.388 62.300 -0.045 0.000 1.035 112 V CB -1.169 30.573 31.823 -0.137 0.000 0.658 112 V HN 0.387 nan 8.190 nan 0.000 0.452 113 W N 1.423 122.750 121.300 0.044 0.000 2.358 113 W HA -0.000 4.661 4.660 0.001 0.000 0.303 113 W C 2.885 179.497 176.519 0.156 0.000 1.208 113 W CA 1.644 59.017 57.345 0.046 0.000 1.274 113 W CB -0.761 28.674 29.460 -0.043 0.000 1.138 113 W HN 0.285 nan 8.180 nan 0.000 0.515 114 R N -0.668 120.098 120.500 0.443 0.000 2.127 114 R HA 0.018 4.360 4.340 0.003 0.000 0.217 114 R C 1.836 178.307 176.300 0.285 0.000 1.074 114 R CA 0.779 57.153 56.100 0.457 0.000 0.991 114 R CB 0.010 30.579 30.300 0.449 0.000 0.895 114 R HN -0.044 nan 8.270 nan 0.000 0.450 115 R N -0.640 119.985 120.500 0.208 0.000 2.555 115 R HA 0.155 4.497 4.340 0.003 0.000 0.312 115 R C 0.188 176.572 176.300 0.139 0.000 0.938 115 R CA -0.042 56.152 56.100 0.157 0.000 1.112 115 R CB 0.702 31.084 30.300 0.137 0.000 1.535 115 R HN -0.078 nan 8.270 nan 0.000 0.525 116 S N 1.244 117.021 115.700 0.127 0.000 2.575 116 S HA -0.100 4.372 4.470 0.003 0.000 0.295 116 S C 0.985 175.672 174.600 0.146 0.000 1.267 116 S CA -0.210 58.063 58.200 0.121 0.000 1.074 116 S CB 0.228 63.482 63.200 0.090 0.000 0.829 116 S HN 0.301 nan 8.310 nan 0.000 0.497 117 Y N 4.211 124.530 120.300 0.031 0.000 2.274 117 Y HA -0.104 4.447 4.550 0.001 0.000 0.290 117 Y C 1.825 177.735 175.900 0.016 0.000 1.145 117 Y CA 2.339 60.451 58.100 0.020 0.000 1.203 117 Y CB 0.119 38.587 38.460 0.013 0.000 0.984 117 Y HN 0.855 nan 8.280 nan 0.000 0.533 118 D N -1.748 118.639 120.400 -0.022 0.000 2.500 118 D HA 0.060 4.702 4.640 0.003 0.000 0.217 118 D C -0.304 175.964 176.300 -0.053 0.000 1.159 118 D CA 0.474 54.403 54.000 -0.119 0.000 0.828 118 D CB -0.558 40.239 40.800 -0.005 0.000 1.039 118 D HN 0.270 nan 8.370 nan 0.000 0.512 119 T N 0.153 114.707 114.554 -0.000 0.000 2.770 119 T HA 0.540 4.892 4.350 0.003 0.000 0.283 119 T C -2.782 171.956 174.700 0.064 0.000 0.988 119 T CA -1.656 60.465 62.100 0.034 0.000 0.957 119 T CB 2.363 71.268 68.868 0.062 0.000 0.930 119 T HN -0.150 nan 8.240 nan 0.000 0.443 120 P HA 0.376 nan 4.420 nan 0.000 0.277 120 P C -2.566 174.748 177.300 0.023 0.000 1.240 120 P CA -1.839 61.254 63.100 -0.011 0.000 0.798 120 P CB 0.047 31.702 31.700 -0.075 0.000 0.979 121 P HA 0.125 nan 4.420 nan 0.000 0.271 121 P C -2.325 174.726 177.300 -0.415 0.000 1.238 121 P CA -1.337 61.473 63.100 -0.484 0.000 0.794 121 P CB -1.446 29.991 31.700 -0.438 0.000 0.959 122 P HA 0.052 nan 4.420 nan 0.000 0.268 122 P C -0.237 176.898 177.300 -0.275 0.000 1.204 122 P CA 0.224 63.116 63.100 -0.346 0.000 0.768 122 P CB 0.188 31.654 31.700 -0.389 0.000 0.842 123 A N 4.565 127.273 122.820 -0.187 0.000 2.466 123 A HA 0.183 4.504 4.320 0.003 0.000 0.238 123 A C 0.601 178.104 177.584 -0.135 0.000 1.074 123 A CA -0.397 51.540 52.037 -0.166 0.000 0.774 123 A CB -0.424 18.488 19.000 -0.148 0.000 1.015 123 A HN 0.565 nan 8.150 nan 0.000 0.498 124 L N 2.118 123.269 121.223 -0.119 0.000 2.490 124 L HA 0.050 4.391 4.340 0.003 0.000 0.274 124 L C 0.605 177.435 176.870 -0.067 0.000 1.201 124 L CA -0.371 54.425 54.840 -0.074 0.000 0.869 124 L CB 0.116 42.142 42.059 -0.055 0.000 1.123 124 L HN 0.670 nan 8.230 nan 0.000 0.484 125 E N 4.212 124.389 120.200 -0.039 0.000 2.534 125 E HA -0.093 4.259 4.350 0.003 0.000 0.264 125 E C -1.536 175.071 176.600 0.012 0.000 0.981 125 E CA -1.161 55.229 56.400 -0.017 0.000 0.948 125 E CB 0.173 29.869 29.700 -0.007 0.000 0.934 125 E HN 0.382 nan 8.360 nan 0.000 0.459 126 P HA -0.078 nan 4.420 nan 0.000 0.220 126 P C 1.071 178.442 177.300 0.118 0.000 1.148 126 P CA 1.291 64.459 63.100 0.112 0.000 0.803 126 P CB 0.237 31.964 31.700 0.044 0.000 0.782 127 G N -0.989 107.844 108.800 0.055 0.000 2.920 127 G HA2 -0.088 3.874 3.960 0.003 0.000 0.208 127 G HA3 -0.088 3.874 3.960 0.003 0.000 0.208 127 G C 0.374 175.304 174.900 0.051 0.000 1.159 127 G CA -0.117 45.013 45.100 0.050 0.000 0.784 127 G HN 0.212 nan 8.290 nan 0.000 0.535 128 D N 0.024 120.453 120.400 0.048 0.000 2.399 128 D HA 0.255 4.897 4.640 0.003 0.000 0.241 128 D C 1.652 177.982 176.300 0.049 0.000 1.133 128 D CA 0.592 54.615 54.000 0.038 0.000 0.890 128 D CB 1.041 41.855 40.800 0.024 0.000 1.201 128 D HN 0.256 nan 8.370 nan 0.000 0.432 129 E N 3.906 124.135 120.200 0.048 0.000 2.085 129 E HA -0.231 4.121 4.350 0.003 0.000 0.194 129 E C 2.004 178.640 176.600 0.060 0.000 0.994 129 E CA 1.461 57.893 56.400 0.054 0.000 0.801 129 E CB -0.519 29.212 29.700 0.052 0.000 0.743 129 E HN 0.630 nan 8.360 nan 0.000 0.453 130 R N 0.056 120.593 120.500 0.062 0.000 2.316 130 R HA 0.346 4.688 4.340 0.003 0.000 0.202 130 R C 1.494 177.830 176.300 0.060 0.000 1.029 130 R CA 0.208 56.353 56.100 0.074 0.000 1.018 130 R CB -0.291 30.061 30.300 0.086 0.000 0.888 130 R HN 0.425 nan 8.270 nan 0.000 0.471 131 A N 2.581 125.407 122.820 0.011 0.000 2.448 131 A HA 0.097 4.419 4.320 0.003 0.000 0.239 131 A C -1.360 176.130 177.584 -0.157 0.000 1.080 131 A CA -0.902 51.059 52.037 -0.127 0.000 0.779 131 A CB 0.044 18.988 19.000 -0.093 0.000 1.026 131 A HN 0.037 nan 8.150 nan 0.000 0.499 132 P HA -0.015 nan 4.420 nan 0.000 0.245 132 P C 0.546 177.837 177.300 -0.015 0.000 1.203 132 P CA 0.834 63.861 63.100 -0.123 0.000 0.792 132 P CB -0.018 31.496 31.700 -0.309 0.000 0.997 133 Y N 1.663 122.000 120.300 0.063 0.000 2.165 133 Y HA -0.068 4.483 4.550 0.002 0.000 0.286 133 Y C 2.662 178.594 175.900 0.054 0.000 1.155 133 Y CA 1.362 59.483 58.100 0.035 0.000 1.164 133 Y CB -1.774 36.680 38.460 -0.010 0.000 0.978 133 Y HN -0.022 nan 8.280 nan 0.000 0.513 134 A N -0.805 122.135 122.820 0.199 0.000 2.278 134 A HA -0.002 4.320 4.320 0.003 0.000 0.212 134 A C 0.415 178.049 177.584 0.084 0.000 1.213 134 A CA 0.034 52.142 52.037 0.119 0.000 0.840 134 A CB -0.417 18.638 19.000 0.091 0.000 0.866 134 A HN 0.188 nan 8.150 nan 0.000 0.489 135 D N 0.206 120.675 120.400 0.116 0.000 2.277 135 D HA 0.235 4.877 4.640 0.003 0.000 0.249 135 D C -1.786 174.477 176.300 -0.061 0.000 1.134 135 D CA -1.824 52.202 54.000 0.042 0.000 0.863 135 D CB 1.542 42.426 40.800 0.140 0.000 1.143 135 D HN -0.009 nan 8.370 nan 0.000 0.458 136 P HA -0.084 nan 4.420 nan 0.000 0.218 136 P C 1.155 178.325 177.300 -0.218 0.000 1.148 136 P CA 0.924 63.953 63.100 -0.119 0.000 0.822 136 P CB 0.293 31.932 31.700 -0.103 0.000 0.784 137 R N -1.510 118.742 120.500 -0.413 0.000 2.139 137 R HA -0.166 4.175 4.340 0.003 0.000 0.243 137 R C 1.202 177.108 176.300 -0.658 0.000 1.145 137 R CA 1.469 57.165 56.100 -0.672 0.000 0.976 137 R CB -0.624 28.969 30.300 -1.179 0.000 0.866 137 R HN 0.350 nan 8.270 nan 0.000 0.449 138 Y N -1.700 118.556 120.300 -0.072 0.000 2.481 138 Y HA 0.405 4.957 4.550 0.004 0.000 0.247 138 Y C 1.686 177.511 175.900 -0.124 0.000 1.151 138 Y CA -0.442 57.569 58.100 -0.149 0.000 1.238 138 Y CB -0.148 38.241 38.460 -0.117 0.000 1.179 138 Y HN -0.023 nan 8.280 nan 0.000 0.524 139 A N 1.285 124.104 122.820 -0.002 0.000 1.971 139 A HA -0.285 4.037 4.320 0.003 0.000 0.222 139 A C 2.213 179.795 177.584 -0.004 0.000 1.182 139 A CA 2.630 54.669 52.037 0.003 0.000 0.649 139 A CB -0.757 18.233 19.000 -0.017 0.000 0.818 139 A HN 0.385 nan 8.150 nan 0.000 0.458 140 K N -0.715 119.675 120.400 -0.016 0.000 2.387 140 K HA 0.560 4.882 4.320 0.003 0.000 0.198 140 K C 0.235 176.817 176.600 -0.030 0.000 1.022 140 K CA 0.569 56.852 56.287 -0.007 0.000 1.128 140 K CB -0.563 31.948 32.500 0.017 0.000 0.853 140 K HN 0.274 nan 8.250 nan 0.000 0.523 141 V N 2.932 122.782 119.914 -0.106 0.000 2.498 141 V HA 0.252 4.374 4.120 0.003 0.000 0.279 141 V C -2.446 173.575 176.094 -0.122 0.000 1.048 141 V CA -2.182 59.988 62.300 -0.217 0.000 0.967 141 V CB 1.296 32.722 31.823 -0.660 0.000 0.988 141 V HN 0.263 nan 8.190 nan 0.000 0.473 142 P HA 0.163 nan 4.420 nan 0.000 0.265 142 P C 0.827 178.105 177.300 -0.036 0.000 1.193 142 P CA 0.020 63.102 63.100 -0.032 0.000 0.765 142 P CB 0.498 32.196 31.700 -0.003 0.000 0.823 143 R N 2.704 123.202 120.500 -0.004 0.000 2.133 143 R HA -0.209 4.133 4.340 0.003 0.000 0.247 143 R C 1.931 178.263 176.300 0.053 0.000 1.151 143 R CA 1.700 57.831 56.100 0.052 0.000 0.971 143 R CB -0.166 30.108 30.300 -0.043 0.000 0.866 143 R HN 0.642 nan 8.270 nan 0.000 0.447 144 E N 0.403 120.603 120.200 0.000 0.000 2.268 144 E HA -0.217 4.135 4.350 0.003 0.000 0.195 144 E C 1.135 177.731 176.600 -0.007 0.000 0.995 144 E CA 1.165 57.562 56.400 -0.005 0.000 0.836 144 E CB -0.114 29.579 29.700 -0.012 0.000 0.763 144 E HN 0.491 nan 8.360 nan 0.000 0.491 145 Q N 0.379 120.171 119.800 -0.014 0.000 2.403 145 Q HA 0.258 4.600 4.340 0.003 0.000 0.203 145 Q C 0.325 176.286 176.000 -0.066 0.000 0.932 145 Q CA -0.065 55.743 55.803 0.008 0.000 0.945 145 Q CB 0.445 29.227 28.738 0.072 0.000 1.045 145 Q HN 0.238 nan 8.270 nan 0.000 0.511 146 L N 3.466 124.599 121.223 -0.150 0.000 2.290 146 L HA 0.329 4.671 4.340 0.003 0.000 0.284 146 L C -2.060 174.563 176.870 -0.413 0.000 1.078 146 L CA -1.930 52.720 54.840 -0.317 0.000 0.815 146 L CB 0.525 42.381 42.059 -0.339 0.000 1.162 146 L HN -0.074 nan 8.230 nan 0.000 0.435 147 P HA 0.192 nan 4.420 nan 0.000 0.282 147 P C 0.105 176.788 177.300 -1.028 0.000 1.249 147 P CA -0.455 62.213 63.100 -0.721 0.000 0.806 147 P CB 1.721 32.967 31.700 -0.756 0.000 0.984 148 L N 0.013 120.771 121.223 -0.775 0.000 2.616 148 L HA 0.242 4.584 4.340 0.003 0.000 0.229 148 L C 1.079 177.508 176.870 -0.734 0.000 1.110 148 L CA 0.550 54.942 54.840 -0.747 0.000 0.884 148 L CB 0.369 42.222 42.059 -0.344 0.000 1.115 148 L HN 0.520 nan 8.230 nan 0.000 0.481 149 T N -0.608 113.548 114.554 -0.662 0.000 2.831 149 T HA 0.330 4.682 4.350 0.003 0.000 0.333 149 T C -1.897 172.640 174.700 -0.272 0.000 1.684 149 T CA -0.506 61.405 62.100 -0.314 0.000 1.049 149 T CB 1.811 70.558 68.868 -0.201 0.000 1.518 149 T HN 0.080 nan 8.240 nan 0.000 0.491 150 E N 0.979 121.078 120.200 -0.168 0.000 2.321 150 E HA 0.524 4.875 4.350 0.003 0.000 0.278 150 E C -0.588 175.923 176.600 -0.148 0.000 0.902 150 E CA -0.968 55.338 56.400 -0.158 0.000 0.758 150 E CB 1.659 31.284 29.700 -0.125 0.000 1.213 150 E HN 0.937 nan 8.360 nan 0.000 0.426 151 C N 0.827 120.041 119.300 -0.143 0.000 2.325 151 C HA 0.448 4.910 4.460 0.003 0.000 0.370 151 C C 1.796 176.671 174.990 -0.193 0.000 1.217 151 C CA -0.780 58.153 59.018 -0.143 0.000 2.254 151 C CB -0.040 27.615 27.740 -0.142 0.000 2.282 151 C HN 0.976 nan 8.230 nan 0.000 0.564 152 L N 1.176 122.284 121.223 -0.191 0.000 2.127 152 L HA -0.115 4.226 4.340 0.003 0.000 0.211 152 L C 2.723 179.378 176.870 -0.359 0.000 1.089 152 L CA 1.965 56.705 54.840 -0.165 0.000 0.757 152 L CB -0.810 41.282 42.059 0.055 0.000 0.899 152 L HN 0.940 nan 8.230 nan 0.000 0.434 153 K N -0.632 119.262 120.400 -0.842 0.000 2.063 153 K HA -0.213 4.109 4.320 0.003 0.000 0.208 153 K C 1.679 178.099 176.600 -0.300 0.000 1.048 153 K CA 1.853 57.636 56.287 -0.840 0.000 0.928 153 K CB -0.164 31.794 32.500 -0.903 0.000 0.713 153 K HN 0.407 nan 8.250 nan 0.000 0.442 154 D N -0.020 120.239 120.400 -0.234 0.000 2.123 154 D HA -0.136 4.505 4.640 0.003 0.000 0.196 154 D C 1.836 178.086 176.300 -0.083 0.000 0.992 154 D CA 1.590 55.514 54.000 -0.127 0.000 0.833 154 D CB -0.514 40.216 40.800 -0.117 0.000 0.954 154 D HN 0.294 nan 8.370 nan 0.000 0.455 155 T N 1.040 115.542 114.554 -0.085 0.000 2.746 155 T HA -0.095 4.256 4.350 0.003 0.000 0.267 155 T C 2.338 177.012 174.700 -0.045 0.000 1.039 155 T CA 0.746 62.823 62.100 -0.037 0.000 1.142 155 T CB -0.395 68.460 68.868 -0.022 0.000 0.866 155 T HN -0.025 nan 8.240 nan 0.000 0.444 156 V N 1.913 121.806 119.914 -0.036 0.000 2.233 156 V HA -0.229 3.892 4.120 0.003 0.000 0.247 156 V C 2.948 179.001 176.094 -0.067 0.000 1.050 156 V CA 1.904 64.191 62.300 -0.022 0.000 1.010 156 V CB -1.325 30.546 31.823 0.081 0.000 0.637 156 V HN 0.553 nan 8.190 nan 0.000 0.444 157 A N -0.088 122.698 122.820 -0.056 0.000 1.940 157 A HA -0.304 4.018 4.320 0.003 0.000 0.219 157 A C 2.394 179.933 177.584 -0.076 0.000 1.176 157 A CA 2.344 54.346 52.037 -0.058 0.000 0.631 157 A CB -0.622 18.354 19.000 -0.039 0.000 0.814 157 A HN 0.545 nan 8.150 nan 0.000 0.446 158 R N -0.555 119.898 120.500 -0.077 0.000 2.092 158 R HA -0.058 4.284 4.340 0.003 0.000 0.231 158 R C 1.807 177.963 176.300 -0.239 0.000 1.119 158 R CA 1.655 57.674 56.100 -0.135 0.000 0.970 158 R CB -0.316 29.944 30.300 -0.067 0.000 0.864 158 R HN 0.300 nan 8.270 nan 0.000 0.440 159 V N 1.221 121.030 119.914 -0.175 0.000 2.323 159 V HA -0.199 3.922 4.120 0.003 0.000 0.244 159 V C 2.402 178.401 176.094 -0.158 0.000 1.041 159 V CA 1.506 63.702 62.300 -0.175 0.000 1.025 159 V CB -0.474 31.273 31.823 -0.127 0.000 0.656 159 V HN 0.319 nan 8.190 nan 0.000 0.451 160 L N -0.091 121.028 121.223 -0.173 0.000 2.051 160 L HA -0.205 4.136 4.340 0.003 0.000 0.214 160 L C 0.063 176.874 176.870 -0.098 0.000 1.076 160 L CA 2.118 56.842 54.840 -0.194 0.000 0.758 160 L CB -1.780 40.111 42.059 -0.279 0.000 0.890 160 L HN 0.366 nan 8.230 nan 0.000 0.433 161 P HA -0.206 nan 4.420 nan 0.000 0.215 161 P C 1.730 178.976 177.300 -0.091 0.000 1.157 161 P CA 1.133 64.184 63.100 -0.082 0.000 0.868 161 P CB 0.026 31.681 31.700 -0.075 0.000 0.788 162 L N -0.903 120.244 121.223 -0.127 0.000 2.042 162 L HA -0.146 4.196 4.340 0.003 0.000 0.210 162 L C 2.228 179.005 176.870 -0.155 0.000 1.076 162 L CA 1.777 56.535 54.840 -0.137 0.000 0.749 162 L CB -1.450 40.510 42.059 -0.165 0.000 0.893 162 L HN 0.105 nan 8.230 nan 0.000 0.432 163 W N 0.721 121.859 121.300 -0.270 0.000 2.333 163 W HA -0.289 4.373 4.660 0.003 0.000 0.316 163 W C 2.097 178.491 176.519 -0.209 0.000 1.215 163 W CA 2.306 59.489 57.345 -0.270 0.000 1.278 163 W CB -0.552 28.744 29.460 -0.274 0.000 1.154 163 W HN 0.365 nan 8.180 nan 0.000 0.486 164 N N 0.098 118.725 118.700 -0.122 0.000 2.142 164 N HA -0.177 4.565 4.740 0.003 0.000 0.186 164 N C 1.511 176.903 175.510 -0.197 0.000 1.023 164 N CA 1.649 54.609 53.050 -0.149 0.000 0.852 164 N CB -0.395 38.080 38.487 -0.020 0.000 0.998 164 N HN 0.244 nan 8.380 nan 0.000 0.424 165 E N -0.599 119.508 120.200 -0.155 0.000 2.385 165 E HA 0.041 4.393 4.350 0.003 0.000 0.194 165 E C 1.305 177.824 176.600 -0.135 0.000 1.013 165 E CA 0.372 56.705 56.400 -0.111 0.000 0.866 165 E CB 0.369 30.033 29.700 -0.061 0.000 0.832 165 E HN 0.137 nan 8.360 nan 0.000 0.500 166 S N -0.901 114.670 115.700 -0.215 0.000 3.792 166 S HA 0.116 4.588 4.470 0.003 0.000 0.229 166 S C 1.580 175.982 174.600 -0.330 0.000 1.118 166 S CA -0.281 57.815 58.200 -0.173 0.000 0.877 166 S CB -0.253 62.926 63.200 -0.035 0.000 1.077 166 S HN 0.083 nan 8.310 nan 0.000 0.546 167 I N 2.783 122.964 120.570 -0.648 0.000 2.202 167 I HA 0.008 4.180 4.170 0.003 0.000 0.242 167 I C 2.852 178.409 176.117 -0.933 0.000 1.091 167 I CA 1.287 62.045 61.300 -0.904 0.000 1.368 167 I CB -0.546 36.832 38.000 -1.036 0.000 1.058 167 I HN 0.426 nan 8.210 nan 0.000 0.410 168 A N 1.445 123.470 122.820 -1.326 0.000 1.883 168 A HA -0.109 4.213 4.320 0.003 0.000 0.217 168 A C 0.125 177.378 177.584 -0.552 0.000 1.186 168 A CA 1.742 53.104 52.037 -1.124 0.000 0.624 168 A CB -1.906 16.447 19.000 -1.078 0.000 0.822 168 A HN 0.265 nan 8.150 nan 0.000 0.444 169 P HA -0.142 nan 4.420 nan 0.000 0.215 169 P C 1.796 178.975 177.300 -0.201 0.000 1.153 169 P CA 1.972 64.929 63.100 -0.238 0.000 0.853 169 P CB -0.143 31.453 31.700 -0.173 0.000 0.788 170 A N -0.569 122.136 122.820 -0.191 0.000 1.883 170 A HA -0.199 4.123 4.320 0.003 0.000 0.217 170 A C 2.330 179.819 177.584 -0.159 0.000 1.186 170 A CA 2.235 54.210 52.037 -0.103 0.000 0.624 170 A CB -1.780 17.231 19.000 0.019 0.000 0.822 170 A HN 0.035 nan 8.150 nan 0.000 0.444 171 V N 0.373 120.118 119.914 -0.282 0.000 2.295 171 V HA -0.242 3.880 4.120 0.003 0.000 0.246 171 V C 2.509 178.241 176.094 -0.604 0.000 1.049 171 V CA 2.142 64.213 62.300 -0.382 0.000 1.024 171 V CB -0.684 30.886 31.823 -0.421 0.000 0.648 171 V HN 0.400 nan 8.190 nan 0.000 0.447 172 K N 0.633 120.723 120.400 -0.516 0.000 2.152 172 K HA -0.079 4.243 4.320 0.003 0.000 0.206 172 K C 2.168 178.679 176.600 -0.148 0.000 1.048 172 K CA 1.579 57.647 56.287 -0.366 0.000 0.933 172 K CB -0.841 31.547 32.500 -0.187 0.000 0.721 172 K HN 0.508 nan 8.250 nan 0.000 0.447 173 A N -0.056 122.690 122.820 -0.123 0.000 2.172 173 A HA 0.106 4.427 4.320 0.003 0.000 0.216 173 A C 1.506 179.095 177.584 0.007 0.000 1.154 173 A CA 1.552 53.566 52.037 -0.039 0.000 0.701 173 A CB -0.321 18.656 19.000 -0.038 0.000 0.789 173 A HN 0.414 nan 8.150 nan 0.000 0.465 174 G N -1.354 107.448 108.800 0.002 0.000 2.176 174 G HA2 -0.200 3.762 3.960 0.003 0.000 0.232 174 G HA3 -0.200 3.762 3.960 0.003 0.000 0.232 174 G C 0.070 175.022 174.900 0.087 0.000 0.986 174 G CA 0.149 45.310 45.100 0.102 0.000 0.643 174 G HN 0.393 nan 8.290 nan 0.000 0.522 175 K N 0.926 121.353 120.400 0.045 0.000 2.382 175 K HA 0.273 4.595 4.320 0.003 0.000 0.275 175 K C 0.625 177.296 176.600 0.118 0.000 1.009 175 K CA 0.181 56.512 56.287 0.074 0.000 0.970 175 K CB 0.512 33.046 32.500 0.056 0.000 0.934 175 K HN 0.585 nan 8.250 nan 0.000 0.479 176 Q N 1.445 121.346 119.800 0.169 0.000 2.360 176 Q HA 0.295 4.637 4.340 0.003 0.000 0.254 176 Q C -0.571 175.649 176.000 0.367 0.000 0.975 176 Q CA -0.546 55.416 55.803 0.264 0.000 0.912 176 Q CB 1.258 30.135 28.738 0.232 0.000 1.212 176 Q HN 0.179 nan 8.270 nan 0.000 0.452 177 V N 3.977 124.085 119.914 0.324 0.000 2.435 177 V HA 0.373 4.494 4.120 0.003 0.000 0.290 177 V C -0.579 175.538 176.094 0.039 0.000 1.030 177 V CA -0.824 61.597 62.300 0.201 0.000 0.881 177 V CB 1.462 33.386 31.823 0.170 0.000 0.983 177 V HN 0.568 nan 8.190 nan 0.000 0.445 178 L N 6.691 127.718 121.223 -0.326 0.000 2.329 178 L HA 0.687 5.029 4.340 0.003 0.000 0.279 178 L C -0.663 176.081 176.870 -0.210 0.000 1.014 178 L CA 0.124 54.590 54.840 -0.623 0.000 0.814 178 L CB 1.386 42.584 42.059 -1.436 0.000 1.257 178 L HN 0.549 nan 8.230 nan 0.000 0.424 179 I N 5.092 125.588 120.570 -0.122 0.000 2.389 179 I HA 0.618 4.789 4.170 0.003 0.000 0.288 179 I C -0.288 175.786 176.117 -0.072 0.000 0.999 179 I CA -0.624 60.658 61.300 -0.031 0.000 1.129 179 I CB 1.815 39.816 38.000 0.002 0.000 1.288 179 I HN 0.781 nan 8.210 nan 0.000 0.444 180 A N 5.440 128.219 122.820 -0.068 0.000 2.293 180 A HA 0.902 5.224 4.320 0.003 0.000 0.312 180 A C -0.159 177.377 177.584 -0.080 0.000 1.309 180 A CA -0.103 51.886 52.037 -0.080 0.000 0.839 180 A CB 0.819 19.766 19.000 -0.089 0.000 1.155 180 A HN 0.873 nan 8.150 nan 0.000 0.501 181 A N 2.384 125.148 122.820 -0.093 0.000 4.106 181 A HA 0.879 5.201 4.320 0.003 0.000 0.175 181 A C -0.388 177.055 177.584 -0.235 0.000 0.668 181 A CA -0.412 51.570 52.037 -0.093 0.000 0.819 181 A CB 0.686 19.729 19.000 0.071 0.000 1.738 181 A HN 0.797 nan 8.150 nan 0.000 0.848 182 H N -1.605 117.523 119.070 0.097 0.000 2.834 182 H HA 0.426 4.984 4.556 0.003 0.000 0.369 182 H C 1.315 176.683 175.328 0.066 0.000 1.174 182 H CA -0.234 55.910 56.048 0.160 0.000 1.165 182 H CB 1.643 31.510 29.762 0.175 0.000 1.820 182 H HN 0.801 nan 8.280 nan 0.000 0.558 183 G N 0.754 109.662 108.800 0.180 0.000 2.553 183 G HA2 -0.315 3.646 3.960 0.003 0.000 0.218 183 G HA3 -0.315 3.646 3.960 0.003 0.000 0.218 183 G C 1.159 176.128 174.900 0.115 0.000 1.195 183 G CA 0.844 46.011 45.100 0.112 0.000 0.779 183 G HN 0.536 nan 8.290 nan 0.000 0.577 184 N N 0.750 119.529 118.700 0.132 0.000 2.300 184 N HA -0.086 4.655 4.740 0.003 0.000 0.179 184 N C 2.641 178.189 175.510 0.064 0.000 1.016 184 N CA 1.465 54.565 53.050 0.082 0.000 0.876 184 N CB -0.300 38.210 38.487 0.039 0.000 0.979 184 N HN 0.474 nan 8.380 nan 0.000 0.432 185 S N 0.759 116.511 115.700 0.086 0.000 2.423 185 S HA 0.041 4.512 4.470 0.003 0.000 0.231 185 S C 2.068 176.682 174.600 0.023 0.000 1.014 185 S CA 0.448 58.679 58.200 0.053 0.000 0.965 185 S CB -0.467 62.774 63.200 0.068 0.000 0.785 185 S HN 0.187 nan 8.310 nan 0.000 0.495 186 L N 0.553 121.797 121.223 0.035 0.000 2.131 186 L HA 0.123 4.465 4.340 0.003 0.000 0.206 186 L C 3.078 179.931 176.870 -0.027 0.000 1.087 186 L CA 0.766 55.598 54.840 -0.013 0.000 0.767 186 L CB -0.370 41.690 42.059 0.002 0.000 0.917 186 L HN 0.242 nan 8.230 nan 0.000 0.441 187 R N 0.213 120.722 120.500 0.014 0.000 2.091 187 R HA -0.186 4.156 4.340 0.003 0.000 0.238 187 R C 2.431 178.734 176.300 0.004 0.000 1.136 187 R CA 1.523 57.634 56.100 0.017 0.000 0.959 187 R CB -0.534 29.799 30.300 0.055 0.000 0.856 187 R HN 0.353 nan 8.270 nan 0.000 0.437 188 A N 1.144 123.974 122.820 0.017 0.000 1.877 188 A HA -0.166 4.155 4.320 0.003 0.000 0.216 188 A C 2.081 179.645 177.584 -0.032 0.000 1.186 188 A CA 1.153 53.205 52.037 0.025 0.000 0.620 188 A CB -0.511 18.499 19.000 0.017 0.000 0.822 188 A HN 0.240 nan 8.150 nan 0.000 0.443 189 L N 0.096 121.264 121.223 -0.091 0.000 2.017 189 L HA -0.096 4.246 4.340 0.003 0.000 0.208 189 L C 2.242 178.966 176.870 -0.243 0.000 1.073 189 L CA 1.746 56.477 54.840 -0.182 0.000 0.745 189 L CB -0.538 41.393 42.059 -0.214 0.000 0.894 189 L HN 0.444 nan 8.230 nan 0.000 0.432 190 I N -0.442 119.980 120.570 -0.248 0.000 2.208 190 I HA -0.354 3.818 4.170 0.003 0.000 0.245 190 I C 2.576 178.571 176.117 -0.204 0.000 1.097 190 I CA 1.617 62.738 61.300 -0.298 0.000 1.363 190 I CB -0.474 37.396 38.000 -0.216 0.000 1.051 190 I HN 0.323 nan 8.210 nan 0.000 0.413 191 K N 0.433 120.763 120.400 -0.115 0.000 2.044 191 K HA -0.293 4.029 4.320 0.003 0.000 0.210 191 K C 2.365 178.905 176.600 -0.100 0.000 1.049 191 K CA 2.092 58.325 56.287 -0.091 0.000 0.927 191 K CB -0.338 32.138 32.500 -0.041 0.000 0.713 191 K HN 0.293 nan 8.250 nan 0.000 0.443 192 Y N 1.204 121.376 120.300 -0.213 0.000 2.133 192 Y HA -0.159 4.393 4.550 0.002 0.000 0.287 192 Y C 1.740 177.473 175.900 -0.278 0.000 1.134 192 Y CA 1.452 59.409 58.100 -0.238 0.000 1.133 192 Y CB -0.351 37.931 38.460 -0.297 0.000 0.987 192 Y HN -0.007 nan 8.280 nan 0.000 0.502 193 L N 0.013 120.902 121.223 -0.557 0.000 1.989 193 L HA -0.242 4.100 4.340 0.003 0.000 0.211 193 L C 1.816 178.445 176.870 -0.401 0.000 1.071 193 L CA 1.874 56.334 54.840 -0.632 0.000 0.749 193 L CB -0.556 41.124 42.059 -0.631 0.000 0.890 193 L HN 0.198 nan 8.230 nan 0.000 0.431 194 D N -0.444 119.802 120.400 -0.257 0.000 2.349 194 D HA 0.067 4.709 4.640 0.003 0.000 0.215 194 D C 1.255 177.474 176.300 -0.135 0.000 1.016 194 D CA 0.895 54.827 54.000 -0.114 0.000 0.870 194 D CB 0.309 41.085 40.800 -0.039 0.000 0.917 194 D HN 0.374 nan 8.370 nan 0.000 0.524 195 G N 1.619 110.297 108.800 -0.203 0.000 2.314 195 G HA2 -0.297 3.665 3.960 0.003 0.000 0.292 195 G HA3 -0.297 3.665 3.960 0.003 0.000 0.292 195 G C 0.261 175.090 174.900 -0.117 0.000 1.059 195 G CA -0.040 44.959 45.100 -0.168 0.000 0.982 195 G HN 0.333 nan 8.290 nan 0.000 0.505 196 I N 1.230 121.729 120.570 -0.119 0.000 2.575 196 I HA 0.315 4.487 4.170 0.003 0.000 0.285 196 I C 1.488 177.523 176.117 -0.137 0.000 1.085 196 I CA 0.061 61.300 61.300 -0.102 0.000 1.403 196 I CB 1.179 39.125 38.000 -0.089 0.000 1.409 196 I HN 0.459 nan 8.210 nan 0.000 0.557 197 S N 3.183 118.811 115.700 -0.120 0.000 2.589 197 S HA 0.064 4.535 4.470 0.003 0.000 0.265 197 S C 0.710 175.173 174.600 -0.229 0.000 1.342 197 S CA -0.624 57.488 58.200 -0.147 0.000 1.005 197 S CB 0.941 64.085 63.200 -0.093 0.000 0.909 197 S HN 0.592 nan 8.310 nan 0.000 0.555 198 D N 1.583 121.808 120.400 -0.292 0.000 2.133 198 D HA -0.100 4.541 4.640 0.003 0.000 0.195 198 D C 2.184 178.390 176.300 -0.157 0.000 0.997 198 D CA 1.945 55.716 54.000 -0.382 0.000 0.840 198 D CB -0.931 39.713 40.800 -0.260 0.000 0.947 198 D HN 0.711 nan 8.370 nan 0.000 0.452 199 A N 0.956 123.724 122.820 -0.087 0.000 1.898 199 A HA -0.162 4.159 4.320 0.003 0.000 0.216 199 A C 1.835 179.402 177.584 -0.028 0.000 1.181 199 A CA 1.549 53.566 52.037 -0.034 0.000 0.620 199 A CB -0.274 18.712 19.000 -0.023 0.000 0.819 199 A HN 0.017 nan 8.150 nan 0.000 0.442 200 D N -0.643 119.728 120.400 -0.047 0.000 2.234 200 D HA -0.055 4.587 4.640 0.003 0.000 0.205 200 D C 1.589 177.876 176.300 -0.022 0.000 0.962 200 D CA 0.612 54.595 54.000 -0.029 0.000 0.855 200 D CB -0.171 40.609 40.800 -0.034 0.000 0.951 200 D HN 0.359 nan 8.370 nan 0.000 0.500 201 I N 0.586 121.128 120.570 -0.048 0.000 2.614 201 I HA -0.176 3.995 4.170 0.003 0.000 0.258 201 I C 2.046 178.180 176.117 0.029 0.000 1.189 201 I CA 0.599 61.886 61.300 -0.022 0.000 1.462 201 I CB -0.063 37.905 38.000 -0.053 0.000 1.092 201 I HN -0.221 nan 8.210 nan 0.000 0.442 202 V N 0.732 120.666 119.914 0.034 0.000 2.324 202 V HA -0.273 3.849 4.120 0.003 0.000 0.250 202 V C 2.396 178.528 176.094 0.062 0.000 1.060 202 V CA 2.163 64.500 62.300 0.061 0.000 1.042 202 V CB -1.437 30.418 31.823 0.052 0.000 0.650 202 V HN 0.595 nan 8.190 nan 0.000 0.450 203 G N -0.847 107.982 108.800 0.048 0.000 2.623 203 G HA2 -0.009 3.953 3.960 0.003 0.000 0.214 203 G HA3 -0.009 3.953 3.960 0.003 0.000 0.214 203 G C 0.613 175.550 174.900 0.061 0.000 1.138 203 G CA -0.142 44.989 45.100 0.052 0.000 0.794 203 G HN 0.424 nan 8.290 nan 0.000 0.535 204 L N 2.195 123.454 121.223 0.059 0.000 2.500 204 L HA 0.256 4.597 4.340 0.003 0.000 0.272 204 L C -0.671 176.248 176.870 0.081 0.000 1.149 204 L CA -0.359 54.522 54.840 0.068 0.000 0.897 204 L CB -0.078 42.011 42.059 0.049 0.000 1.178 204 L HN -0.011 nan 8.230 nan 0.000 0.473 205 N N 6.129 124.885 118.700 0.093 0.000 2.314 205 N HA 0.495 5.237 4.740 0.003 0.000 0.304 205 N C -1.095 174.481 175.510 0.111 0.000 1.073 205 N CA -0.456 52.649 53.050 0.091 0.000 0.822 205 N CB 2.209 40.740 38.487 0.074 0.000 1.280 205 N HN 0.493 nan 8.380 nan 0.000 0.489 206 I N 2.742 123.368 120.570 0.095 0.000 2.389 206 I HA 0.290 4.462 4.170 0.003 0.000 0.288 206 I C -2.037 174.088 176.117 0.013 0.000 0.999 206 I CA -1.892 59.475 61.300 0.111 0.000 1.129 206 I CB 2.033 40.106 38.000 0.121 0.000 1.288 206 I HN 0.211 nan 8.210 nan 0.000 0.444 207 P HA 0.106 nan 4.420 nan 0.000 0.272 207 P C -0.873 176.351 177.300 -0.128 0.000 1.223 207 P CA -0.328 62.697 63.100 -0.126 0.000 0.784 207 P CB 0.437 31.991 31.700 -0.243 0.000 0.923 208 N N 0.521 119.143 118.700 -0.130 0.000 2.411 208 N HA 0.251 4.993 4.740 0.003 0.000 0.261 208 N C 1.243 176.683 175.510 -0.116 0.000 1.248 208 N CA 1.205 54.161 53.050 -0.157 0.000 0.885 208 N CB -0.311 38.110 38.487 -0.109 0.000 1.062 208 N HN 0.765 nan 8.380 nan 0.000 0.471 209 G N 0.850 109.587 108.800 -0.106 0.000 2.198 209 G HA2 -0.242 3.720 3.960 0.003 0.000 0.260 209 G HA3 -0.242 3.720 3.960 0.003 0.000 0.260 209 G C -0.351 174.528 174.900 -0.035 0.000 1.025 209 G CA -0.014 45.054 45.100 -0.053 0.000 0.769 209 G HN 0.444 nan 8.290 nan 0.000 0.507 210 V N 0.466 120.359 119.914 -0.035 0.000 2.444 210 V HA 0.479 4.601 4.120 0.003 0.000 0.294 210 V C -2.012 174.154 176.094 0.120 0.000 1.022 210 V CA -2.002 60.297 62.300 -0.003 0.000 0.850 210 V CB 2.206 33.933 31.823 -0.159 0.000 0.992 210 V HN 0.089 nan 8.190 nan 0.000 0.426 211 P HA 0.241 nan 4.420 nan 0.000 0.271 211 P C -0.883 176.519 177.300 0.170 0.000 1.226 211 P CA -0.212 62.944 63.100 0.093 0.000 0.765 211 P CB 0.698 32.403 31.700 0.007 0.000 0.835 212 L N 6.006 127.297 121.223 0.112 0.000 2.294 212 L HA 0.360 4.702 4.340 0.003 0.000 0.283 212 L C -1.040 175.800 176.870 -0.050 0.000 1.015 212 L CA -0.501 54.334 54.840 -0.007 0.000 0.831 212 L CB 1.236 43.276 42.059 -0.032 0.000 1.217 212 L HN 0.027 nan 8.230 nan 0.000 0.420 213 V N 6.099 125.869 119.914 -0.240 0.000 2.406 213 V HA 0.313 4.435 4.120 0.003 0.000 0.272 213 V C -0.494 175.370 176.094 -0.383 0.000 1.043 213 V CA -0.355 61.766 62.300 -0.298 0.000 0.915 213 V CB 0.648 32.181 31.823 -0.484 0.000 0.988 213 V HN 0.590 nan 8.190 nan 0.000 0.466 214 Y N 2.660 122.862 120.300 -0.164 0.000 2.330 214 Y HA 0.417 4.969 4.550 0.003 0.000 0.336 214 Y C 0.669 176.575 175.900 0.009 0.000 1.036 214 Y CA -0.441 57.614 58.100 -0.075 0.000 1.125 214 Y CB 1.565 40.007 38.460 -0.030 0.000 1.194 214 Y HN 0.611 nan 8.280 nan 0.000 0.469 215 E N 4.850 125.099 120.200 0.083 0.000 2.134 215 E HA 0.433 4.784 4.350 0.003 0.000 0.278 215 E C -1.214 175.498 176.600 0.187 0.000 0.959 215 E CA -0.488 56.003 56.400 0.152 0.000 0.783 215 E CB 1.412 31.192 29.700 0.134 0.000 1.095 215 E HN 0.469 nan 8.360 nan 0.000 0.399 216 L N 3.251 124.614 121.223 0.234 0.000 2.329 216 L HA 0.318 4.660 4.340 0.003 0.000 0.279 216 L C 0.238 177.224 176.870 0.193 0.000 1.014 216 L CA -1.145 53.852 54.840 0.261 0.000 0.814 216 L CB 1.249 43.536 42.059 0.380 0.000 1.257 216 L HN 0.607 nan 8.230 nan 0.000 0.424 217 D N 0.660 121.147 120.400 0.146 0.000 2.398 217 D HA -0.046 4.596 4.640 0.003 0.000 0.264 217 D C 0.787 177.162 176.300 0.126 0.000 1.263 217 D CA -0.336 53.709 54.000 0.075 0.000 1.037 217 D CB 0.576 41.411 40.800 0.057 0.000 1.101 217 D HN 0.589 nan 8.370 nan 0.000 0.551 218 E N -1.194 119.044 120.200 0.063 0.000 2.219 218 E HA -0.148 4.204 4.350 0.003 0.000 0.198 218 E C 0.850 177.588 176.600 0.230 0.000 0.998 218 E CA 0.944 57.429 56.400 0.140 0.000 0.818 218 E CB 0.017 29.757 29.700 0.066 0.000 0.741 218 E HN 0.360 nan 8.360 nan 0.000 0.477 219 S N -0.347 115.456 115.700 0.171 0.000 2.572 219 S HA 0.195 4.666 4.470 0.003 0.000 0.228 219 S C 0.486 175.192 174.600 0.177 0.000 0.963 219 S CA -0.155 58.134 58.200 0.149 0.000 0.939 219 S CB 0.258 63.517 63.200 0.098 0.000 0.804 219 S HN 0.322 nan 8.310 nan 0.000 0.480 220 L N 0.776 122.145 121.223 0.243 0.000 4.089 220 L HA -0.166 4.175 4.340 0.003 0.000 0.408 220 L C -0.364 176.616 176.870 0.184 0.000 1.184 220 L CA 0.059 55.064 54.840 0.275 0.000 0.947 220 L CB -2.466 39.795 42.059 0.336 0.000 2.066 220 L HN 0.203 nan 8.230 nan 0.000 0.851 221 T N 0.799 115.433 114.554 0.132 0.000 2.771 221 T HA 0.402 4.753 4.350 0.003 0.000 0.291 221 T C -2.124 172.637 174.700 0.101 0.000 0.954 221 T CA -1.135 61.003 62.100 0.064 0.000 1.045 221 T CB 1.296 70.188 68.868 0.040 0.000 0.917 221 T HN -0.104 nan 8.240 nan 0.000 0.484 222 P HA 0.130 nan 4.420 nan 0.000 0.262 222 P C 0.265 177.631 177.300 0.110 0.000 1.182 222 P CA 0.245 63.458 63.100 0.188 0.000 0.761 222 P CB 0.415 32.279 31.700 0.273 0.000 0.795 223 I N 3.085 123.713 120.570 0.096 0.000 2.556 223 I HA 0.082 4.254 4.170 0.003 0.000 0.251 223 I C 1.287 177.420 176.117 0.026 0.000 1.105 223 I CA 0.807 62.140 61.300 0.054 0.000 1.436 223 I CB -0.025 38.007 38.000 0.053 0.000 1.139 223 I HN 0.391 nan 8.210 nan 0.000 0.438 224 R N 0.935 121.439 120.500 0.005 0.000 2.716 224 R HA 0.445 4.787 4.340 0.003 0.000 0.271 224 R C -1.339 174.815 176.300 -0.242 0.000 1.028 224 R CA -0.790 55.262 56.100 -0.080 0.000 0.883 224 R CB 1.363 31.663 30.300 -0.001 0.000 1.250 224 R HN 0.077 nan 8.270 nan 0.000 0.465 225 H N -0.379 118.435 119.070 -0.426 0.000 2.930 225 H HA 0.537 5.094 4.556 0.003 0.000 0.371 225 H C -1.583 173.505 175.328 -0.400 0.000 1.169 225 H CA -0.896 54.675 56.048 -0.796 0.000 1.157 225 H CB 1.960 30.795 29.762 -1.544 0.000 1.789 225 H HN 0.767 nan 8.280 nan 0.000 0.547 226 Y N -0.440 119.715 120.300 -0.241 0.000 2.544 226 Y HA 0.464 5.016 4.550 0.003 0.000 0.342 226 Y C -1.549 174.263 175.900 -0.146 0.000 1.062 226 Y CA -1.510 56.477 58.100 -0.188 0.000 1.023 226 Y CB 0.579 38.983 38.460 -0.092 0.000 1.308 226 Y HN 0.406 nan 8.280 nan 0.000 0.457 227 Y N 2.050 122.448 120.300 0.164 0.000 2.379 227 Y HA 0.368 4.919 4.550 0.002 0.000 0.337 227 Y C 0.323 176.324 175.900 0.169 0.000 1.238 227 Y CA -0.619 57.551 58.100 0.117 0.000 1.405 227 Y CB 0.597 39.108 38.460 0.084 0.000 1.310 227 Y HN 0.538 nan 8.280 nan 0.000 0.569 228 L N 1.936 123.342 121.223 0.305 0.000 2.325 228 L HA 0.606 4.948 4.340 0.003 0.000 0.279 228 L C 0.748 177.710 176.870 0.153 0.000 1.054 228 L CA 0.152 55.120 54.840 0.213 0.000 0.804 228 L CB 0.941 43.075 42.059 0.125 0.000 1.200 228 L HN 0.952 nan 8.230 nan 0.000 0.436 229 G N 2.696 111.569 108.800 0.121 0.000 2.408 229 G HA2 -0.187 3.774 3.960 0.003 0.000 0.204 229 G HA3 -0.187 3.774 3.960 0.003 0.000 0.204 229 G C -0.620 174.319 174.900 0.065 0.000 1.186 229 G CA -0.550 44.596 45.100 0.077 0.000 1.139 229 G HN 0.519 nan 8.290 nan 0.000 0.563 230 D N 0.000 120.424 120.400 0.040 0.000 6.856 230 D HA 0.000 4.642 4.640 0.003 0.000 0.175 230 D CA 0.000 54.017 54.000 0.028 0.000 0.868 230 D CB 0.000 40.806 40.800 0.010 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683