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 3aaz_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLS LPVTPGEPAS IScRSSQSIV HSNGHTYLEW YLQKPGQSPR DATA SEQUENCE LLIYQVSTRF SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYcFQASLVP DATA SEQUENCE LTFGQGTKLE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNRGECA AADYKDDDD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 1.960 122.540 120.570 0.017 0.000 2.588 2 I HA 0.445 4.614 4.170 -0.002 0.000 0.278 2 I C -1.914 174.220 176.117 0.029 0.000 1.144 2 I CA -0.323 60.988 61.300 0.018 0.000 1.074 2 I CB 1.321 39.323 38.000 0.003 0.000 1.235 2 I HN 0.160 nan 8.210 nan 0.000 0.472 3 V N 7.420 127.358 119.914 0.039 0.000 2.439 3 V HA 0.539 4.658 4.120 -0.002 0.000 0.282 3 V C 0.183 176.314 176.094 0.062 0.000 1.039 3 V CA -0.432 61.900 62.300 0.053 0.000 0.913 3 V CB 1.520 33.374 31.823 0.052 0.000 0.983 3 V HN 0.568 nan 8.190 nan 0.000 0.460 4 M N 4.104 123.749 119.600 0.076 0.000 2.114 4 M HA 0.422 4.900 4.480 -0.002 0.000 0.332 4 M C -0.227 176.135 176.300 0.104 0.000 1.014 4 M CA -0.181 55.170 55.300 0.084 0.000 0.956 4 M CB 1.295 33.942 32.600 0.078 0.000 1.551 4 M HN 0.616 nan 8.290 nan 0.000 0.427 5 T N 3.217 117.835 114.554 0.105 0.000 2.824 5 T HA 0.608 4.957 4.350 -0.002 0.000 0.280 5 T C -0.040 174.740 174.700 0.134 0.000 0.995 5 T CA -0.787 61.380 62.100 0.113 0.000 1.009 5 T CB 1.861 70.787 68.868 0.097 0.000 0.955 5 T HN 0.499 nan 8.240 nan 0.000 0.452 6 Q N 1.058 120.944 119.800 0.144 0.000 2.345 6 Q HA 0.714 5.053 4.340 -0.002 0.000 0.268 6 Q C -0.741 175.347 176.000 0.147 0.000 1.054 6 Q CA -0.912 54.997 55.803 0.177 0.000 0.835 6 Q CB 2.249 31.111 28.738 0.207 0.000 1.339 6 Q HN 0.624 nan 8.270 nan 0.000 0.447 7 S N 1.766 117.559 115.700 0.154 0.000 2.619 7 S HA 0.633 5.101 4.470 -0.002 0.000 0.280 7 S C -2.684 171.975 174.600 0.098 0.000 1.150 7 S CA -1.269 56.998 58.200 0.111 0.000 0.978 7 S CB 1.260 64.516 63.200 0.093 0.000 1.041 7 S HN 0.388 nan 8.310 nan 0.000 0.485 8 P HA 0.428 nan 4.420 nan 0.000 0.301 8 P C 0.546 177.894 177.300 0.080 0.000 1.309 8 P CA -0.776 62.367 63.100 0.072 0.000 0.782 8 P CB 0.889 32.623 31.700 0.056 0.000 1.282 9 L N -1.189 120.077 121.223 0.071 0.000 2.307 9 L HA 0.117 4.456 4.340 -0.002 0.000 0.211 9 L C 0.544 177.454 176.870 0.067 0.000 1.099 9 L CA 1.106 55.987 54.840 0.069 0.000 0.816 9 L CB -0.150 41.946 42.059 0.062 0.000 0.952 9 L HN 0.299 nan 8.230 nan 0.000 0.455 10 S N 0.850 116.590 115.700 0.067 0.000 2.519 10 S HA 0.496 4.964 4.470 -0.002 0.000 0.309 10 S C -0.771 173.871 174.600 0.070 0.000 1.100 10 S CA -0.362 57.881 58.200 0.072 0.000 1.059 10 S CB 2.547 65.787 63.200 0.067 0.000 1.008 10 S HN -0.008 nan 8.310 nan 0.000 0.478 11 L N 5.550 126.820 121.223 0.077 0.000 2.388 11 L HA 0.525 4.864 4.340 -0.002 0.000 0.267 11 L C -2.694 174.218 176.870 0.070 0.000 0.995 11 L CA -1.977 52.900 54.840 0.061 0.000 0.864 11 L CB 1.333 43.416 42.059 0.040 0.000 1.216 11 L HN 0.307 nan 8.230 nan 0.000 0.430 12 P HA 0.316 nan 4.420 nan 0.000 0.287 12 P C -1.174 176.159 177.300 0.054 0.000 1.281 12 P CA -0.183 62.968 63.100 0.085 0.000 0.781 12 P CB 1.801 33.560 31.700 0.098 0.000 0.903 13 V N 3.449 123.389 119.914 0.043 0.000 2.733 13 V HA 0.250 4.368 4.120 -0.002 0.000 0.306 13 V C 0.096 176.190 176.094 0.000 0.000 1.084 13 V CA -0.498 61.810 62.300 0.013 0.000 0.905 13 V CB 2.402 34.219 31.823 -0.011 0.000 1.010 13 V HN 0.453 nan 8.190 nan 0.000 0.424 14 T N 6.674 121.226 114.554 -0.003 0.000 2.834 14 T HA 0.273 4.622 4.350 -0.002 0.000 0.298 14 T C -2.543 172.137 174.700 -0.033 0.000 0.966 14 T CA -0.846 61.246 62.100 -0.013 0.000 1.141 14 T CB 0.808 69.674 68.868 -0.003 0.000 0.905 14 T HN 0.414 nan 8.240 nan 0.000 0.535 15 P HA 0.263 nan 4.420 nan 0.000 0.267 15 P C 1.092 178.363 177.300 -0.048 0.000 1.205 15 P CA 0.544 63.612 63.100 -0.052 0.000 0.765 15 P CB 0.388 32.052 31.700 -0.061 0.000 0.828 16 G N 1.521 110.287 108.800 -0.055 0.000 2.232 16 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.226 16 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.226 16 G C 0.215 175.081 174.900 -0.057 0.000 0.996 16 G CA -0.188 44.880 45.100 -0.054 0.000 0.626 16 G HN 0.580 nan 8.290 nan 0.000 0.509 17 E N 1.873 122.040 120.200 -0.055 0.000 2.345 17 E HA 0.479 4.827 4.350 -0.002 0.000 0.259 17 E C -1.929 174.627 176.600 -0.074 0.000 1.117 17 E CA -1.804 54.564 56.400 -0.054 0.000 0.913 17 E CB 1.329 31.005 29.700 -0.041 0.000 1.057 17 E HN 0.191 nan 8.360 nan 0.000 0.432 18 P HA 0.146 nan 4.420 nan 0.000 0.272 18 P C -1.557 175.688 177.300 -0.093 0.000 1.230 18 P CA -0.142 62.904 63.100 -0.090 0.000 0.788 18 P CB 1.057 32.713 31.700 -0.074 0.000 0.949 19 A N 0.586 123.333 122.820 -0.122 0.000 2.539 19 A HA 0.674 4.993 4.320 -0.002 0.000 0.296 19 A C -0.963 176.533 177.584 -0.147 0.000 1.073 19 A CA -0.539 51.422 52.037 -0.125 0.000 0.700 19 A CB 1.535 20.448 19.000 -0.145 0.000 1.296 19 A HN 0.416 nan 8.150 nan 0.000 0.405 20 S N 0.397 116.021 115.700 -0.127 0.000 2.566 20 S HA 0.684 5.153 4.470 -0.002 0.000 0.273 20 S C -1.432 173.111 174.600 -0.095 0.000 1.157 20 S CA -0.373 57.755 58.200 -0.121 0.000 0.938 20 S CB 0.529 63.684 63.200 -0.074 0.000 1.087 20 S HN 0.597 nan 8.310 nan 0.000 0.474 21 I N 2.535 123.033 120.570 -0.120 0.000 2.509 21 I HA 0.469 4.638 4.170 -0.002 0.000 0.293 21 I C 0.017 176.213 176.117 0.132 0.000 1.020 21 I CA -0.619 60.675 61.300 -0.009 0.000 1.088 21 I CB 2.258 40.236 38.000 -0.037 0.000 1.267 21 I HN 0.507 nan 8.210 nan 0.000 0.430 22 S N 4.171 120.000 115.700 0.216 0.000 2.525 22 S HA 0.508 4.977 4.470 -0.002 0.000 0.290 22 S C -0.981 173.858 174.600 0.398 0.000 1.152 22 S CA -0.414 57.953 58.200 0.278 0.000 1.072 22 S CB 1.178 64.478 63.200 0.167 0.000 1.027 22 S HN 0.746 nan 8.310 nan 0.000 0.500 23 c N 6.788 125.653 118.600 0.442 0.000 2.547 23 c HA 0.592 5.161 4.570 -0.002 0.000 0.327 23 c C -0.473 173.807 174.090 0.316 0.000 1.076 23 c CA -0.615 55.903 56.329 0.315 0.000 1.390 23 c CB -0.664 41.906 42.510 0.101 0.000 1.918 23 c HN 1.014 nan 8.230 nan 0.000 0.438 24 R N 3.284 123.912 120.500 0.213 0.000 2.407 24 R HA 0.660 4.998 4.340 -0.002 0.000 0.303 24 R C 0.087 176.485 176.300 0.163 0.000 0.981 24 R CA -0.021 56.185 56.100 0.177 0.000 0.905 24 R CB 2.021 32.383 30.300 0.104 0.000 1.099 24 R HN 0.860 nan 8.270 nan 0.000 0.459 25 S N -0.121 115.686 115.700 0.179 0.000 2.593 25 S HA 0.158 4.627 4.470 -0.002 0.000 0.297 25 S C 0.837 175.492 174.600 0.091 0.000 1.112 25 S CA -0.790 57.490 58.200 0.133 0.000 1.043 25 S CB 1.911 65.209 63.200 0.162 0.000 1.054 25 S HN 0.641 nan 8.310 nan 0.000 0.516 26 S N 0.172 115.911 115.700 0.066 0.000 2.562 26 S HA 0.119 4.588 4.470 -0.002 0.000 0.221 26 S C 0.457 175.081 174.600 0.040 0.000 0.975 26 S CA -0.082 58.147 58.200 0.048 0.000 0.918 26 S CB -0.780 62.445 63.200 0.041 0.000 0.772 26 S HN 0.956 nan 8.310 nan 0.000 0.531 27 Q N -0.127 119.701 119.800 0.046 0.000 2.590 27 Q HA 0.573 4.912 4.340 -0.002 0.000 0.295 27 Q C -0.892 175.142 176.000 0.056 0.000 0.973 27 Q CA -0.950 54.876 55.803 0.038 0.000 0.768 27 Q CB 0.909 29.663 28.738 0.025 0.000 1.479 27 Q HN 0.012 nan 8.270 nan 0.000 0.419 28 S N 0.555 116.284 115.700 0.049 0.000 2.546 28 S HA 0.087 4.556 4.470 -0.002 0.000 0.290 28 S C 0.713 175.362 174.600 0.082 0.000 1.290 28 S CA -0.317 57.926 58.200 0.071 0.000 1.069 28 S CB -0.222 63.006 63.200 0.046 0.000 0.846 28 S HN 0.603 nan 8.310 nan 0.000 0.495 29 I N 2.950 123.599 120.570 0.131 0.000 3.874 29 I HA 0.399 4.568 4.170 -0.002 0.000 0.331 29 I C -0.432 175.748 176.117 0.105 0.000 1.489 29 I CA -0.721 60.634 61.300 0.091 0.000 1.187 29 I CB 0.212 38.236 38.000 0.040 0.000 1.150 29 I HN 0.209 nan 8.210 nan 0.000 0.412 30 V N 2.241 122.218 119.914 0.105 0.000 2.470 30 V HA 0.041 4.160 4.120 -0.002 0.000 0.276 30 V C 0.445 176.605 176.094 0.110 0.000 1.040 30 V CA -0.076 62.283 62.300 0.099 0.000 1.008 30 V CB -0.037 31.825 31.823 0.065 0.000 0.990 30 V HN 0.455 nan 8.190 nan 0.000 0.477 31 H N 3.880 123.002 119.070 0.086 0.000 2.790 31 H HA 0.073 4.627 4.556 -0.002 0.000 0.358 31 H C 1.661 177.021 175.328 0.054 0.000 1.103 31 H CA 0.727 56.846 56.048 0.118 0.000 1.426 31 H CB 1.189 31.131 29.762 0.300 0.000 1.424 31 H HN 0.810 nan 8.280 nan 0.000 0.599 32 S N 2.702 118.163 115.700 -0.399 0.000 2.380 32 S HA -0.329 4.140 4.470 -0.002 0.000 0.229 32 S C 1.702 176.315 174.600 0.020 0.000 1.043 32 S CA 1.458 59.543 58.200 -0.192 0.000 1.038 32 S CB -0.542 62.502 63.200 -0.260 0.000 0.872 32 S HN 0.912 nan 8.310 nan 0.000 0.456 33 N N 1.971 120.867 118.700 0.327 0.000 2.635 33 N HA 0.149 4.888 4.740 -0.002 0.000 0.191 33 N C 1.349 176.802 175.510 -0.095 0.000 1.155 33 N CA 1.228 54.392 53.050 0.189 0.000 0.927 33 N CB -0.967 37.692 38.487 0.286 0.000 0.976 33 N HN 0.832 nan 8.380 nan 0.000 0.448 34 G N -1.487 107.270 108.800 -0.072 0.000 2.232 34 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.226 34 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.226 34 G C -0.290 174.479 174.900 -0.218 0.000 0.996 34 G CA 0.112 45.098 45.100 -0.190 0.000 0.626 34 G HN 0.655 nan 8.290 nan 0.000 0.509 35 H N 0.882 119.952 119.070 -0.001 0.000 2.505 35 H HA 0.585 5.140 4.556 -0.002 0.000 0.351 35 H C -0.106 175.067 175.328 -0.258 0.000 1.151 35 H CA 0.459 56.376 56.048 -0.218 0.000 1.339 35 H CB 1.213 30.691 29.762 -0.473 0.000 1.483 35 H HN 0.116 nan 8.280 nan 0.000 0.558 36 T N 2.799 117.254 114.554 -0.165 0.000 2.770 36 T HA 0.137 4.486 4.350 -0.002 0.000 0.297 36 T C -0.588 173.931 174.700 -0.303 0.000 0.997 36 T CA -0.634 61.392 62.100 -0.124 0.000 0.949 36 T CB -0.073 68.812 68.868 0.029 0.000 0.941 36 T HN 0.453 nan 8.240 nan 0.000 0.457 37 Y N 3.124 123.390 120.300 -0.057 0.000 2.736 37 Y HA 0.413 4.962 4.550 -0.001 0.000 0.339 37 Y C 0.030 175.779 175.900 -0.253 0.000 1.301 37 Y CA -0.942 57.078 58.100 -0.135 0.000 1.676 37 Y CB 0.034 38.392 38.460 -0.170 0.000 1.725 37 Y HN 0.434 nan 8.280 nan 0.000 0.466 38 L N 2.720 123.825 121.223 -0.196 0.000 2.280 38 L HA 0.453 4.792 4.340 -0.002 0.000 0.287 38 L C -0.537 176.228 176.870 -0.176 0.000 1.023 38 L CA -0.441 54.188 54.840 -0.352 0.000 0.819 38 L CB 0.718 42.356 42.059 -0.703 0.000 1.212 38 L HN 0.334 nan 8.230 nan 0.000 0.420 39 E N 3.823 123.935 120.200 -0.145 0.000 2.207 39 E HA 0.378 4.727 4.350 -0.002 0.000 0.270 39 E C -1.697 174.891 176.600 -0.020 0.000 0.927 39 E CA -0.525 55.886 56.400 0.017 0.000 0.799 39 E CB 1.585 31.392 29.700 0.177 0.000 1.172 39 E HN 0.493 nan 8.360 nan 0.000 0.404 40 W N 1.317 122.623 121.300 0.010 0.000 2.702 40 W HA 0.410 5.068 4.660 -0.003 0.000 0.331 40 W C -0.882 175.605 176.519 -0.053 0.000 1.049 40 W CA -0.429 56.986 57.345 0.117 0.000 1.230 40 W CB 1.107 30.642 29.460 0.126 0.000 1.408 40 W HN 0.470 nan 8.180 nan 0.000 0.492 41 Y N 2.340 122.926 120.300 0.477 0.000 2.562 41 Y HA 0.656 5.205 4.550 -0.002 0.000 0.343 41 Y C -0.636 175.394 175.900 0.216 0.000 1.025 41 Y CA -1.373 56.904 58.100 0.294 0.000 1.082 41 Y CB 1.808 40.414 38.460 0.244 0.000 1.264 41 Y HN 0.147 nan 8.280 nan 0.000 0.478 42 L N 2.580 123.913 121.223 0.184 0.000 2.349 42 L HA 0.489 4.828 4.340 -0.002 0.000 0.278 42 L C -1.056 175.791 176.870 -0.039 0.000 0.996 42 L CA -0.564 54.172 54.840 -0.173 0.000 0.825 42 L CB 1.664 43.520 42.059 -0.338 0.000 1.243 42 L HN 0.693 nan 8.230 nan 0.000 0.412 43 Q N 4.472 124.237 119.800 -0.059 0.000 2.348 43 Q HA 0.378 4.717 4.340 -0.002 0.000 0.265 43 Q C -1.034 174.938 176.000 -0.047 0.000 0.998 43 Q CA -0.815 54.992 55.803 0.007 0.000 0.831 43 Q CB 1.175 29.985 28.738 0.120 0.000 1.251 43 Q HN 0.478 nan 8.270 nan 0.000 0.456 44 K N 4.976 125.356 120.400 -0.033 0.000 2.234 44 K HA 0.304 4.623 4.320 -0.002 0.000 0.282 44 K C -2.401 174.193 176.600 -0.009 0.000 1.039 44 K CA -1.884 54.388 56.287 -0.024 0.000 0.928 44 K CB 0.814 33.303 32.500 -0.017 0.000 1.039 44 K HN 0.538 nan 8.250 nan 0.000 0.470 45 P HA -0.202 nan 4.420 nan 0.000 0.255 45 P C 0.629 177.929 177.300 -0.000 0.000 1.123 45 P CA 1.207 64.311 63.100 0.007 0.000 0.766 45 P CB -0.125 31.585 31.700 0.015 0.000 0.705 46 G N 1.695 110.492 108.800 -0.005 0.000 2.203 46 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.263 46 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.263 46 G C -0.049 174.839 174.900 -0.021 0.000 1.012 46 G CA 0.695 45.788 45.100 -0.013 0.000 0.749 46 G HN 0.840 nan 8.290 nan 0.000 0.512 47 Q N -0.755 119.030 119.800 -0.024 0.000 2.501 47 Q HA 0.678 5.017 4.340 -0.002 0.000 0.288 47 Q C -0.126 175.850 176.000 -0.039 0.000 1.051 47 Q CA -0.151 55.637 55.803 -0.026 0.000 0.788 47 Q CB 1.380 30.109 28.738 -0.014 0.000 1.469 47 Q HN 0.616 nan 8.270 nan 0.000 0.416 48 S N 2.351 118.029 115.700 -0.038 0.000 2.549 48 S HA 0.405 4.874 4.470 -0.002 0.000 0.279 48 S C -2.136 172.443 174.600 -0.036 0.000 1.321 48 S CA -0.985 57.181 58.200 -0.055 0.000 1.054 48 S CB 0.457 63.632 63.200 -0.042 0.000 0.899 48 S HN 0.505 nan 8.310 nan 0.000 0.497 49 P HA 0.266 nan 4.420 nan 0.000 0.275 49 P C -0.916 176.477 177.300 0.155 0.000 1.228 49 P CA -0.347 62.750 63.100 -0.005 0.000 0.786 49 P CB 0.456 32.042 31.700 -0.191 0.000 0.927 50 R N 2.074 122.724 120.500 0.251 0.000 2.494 50 R HA 0.409 4.748 4.340 -0.002 0.000 0.305 50 R C -0.513 175.927 176.300 0.232 0.000 0.959 50 R CA -1.168 55.075 56.100 0.239 0.000 0.864 50 R CB 0.975 31.350 30.300 0.125 0.000 1.159 50 R HN 0.377 nan 8.270 nan 0.000 0.446 51 L N 5.360 126.632 121.223 0.081 0.000 2.462 51 L HA 0.109 4.448 4.340 -0.002 0.000 0.272 51 L C -0.067 176.775 176.870 -0.047 0.000 1.166 51 L CA 0.664 55.302 54.840 -0.337 0.000 0.880 51 L CB 0.626 42.382 42.059 -0.505 0.000 1.142 51 L HN 0.809 nan 8.230 nan 0.000 0.473 52 L N 5.093 126.259 121.223 -0.094 0.000 2.347 52 L HA 0.291 4.630 4.340 -0.002 0.000 0.196 52 L C 0.015 176.923 176.870 0.062 0.000 1.072 52 L CA 0.072 54.887 54.840 -0.041 0.000 0.817 52 L CB 0.023 41.991 42.059 -0.153 0.000 1.029 52 L HN 0.458 nan 8.230 nan 0.000 0.478 53 I N -0.575 120.047 120.570 0.087 0.000 2.647 53 I HA 0.317 4.485 4.170 -0.002 0.000 0.295 53 I C -0.967 175.232 176.117 0.136 0.000 1.078 53 I CA -0.723 60.638 61.300 0.101 0.000 1.048 53 I CB 1.780 39.886 38.000 0.178 0.000 1.239 53 I HN 0.038 nan 8.210 nan 0.000 0.421 54 Y N 2.170 122.507 120.300 0.060 0.000 2.634 54 Y HA 0.516 5.065 4.550 -0.001 0.000 0.340 54 Y C 0.117 176.026 175.900 0.014 0.000 1.058 54 Y CA -1.173 56.934 58.100 0.011 0.000 1.081 54 Y CB 0.968 39.408 38.460 -0.033 0.000 1.295 54 Y HN 0.591 nan 8.280 nan 0.000 0.487 55 Q N 1.272 121.164 119.800 0.153 0.000 2.434 55 Q HA -0.239 4.100 4.340 -0.002 0.000 0.299 55 Q C 0.598 176.577 176.000 -0.034 0.000 1.286 55 Q CA 1.136 56.936 55.803 -0.006 0.000 0.872 55 Q CB -1.497 27.241 28.738 0.002 0.000 1.193 55 Q HN 1.091 nan 8.270 nan 0.000 0.466 56 V N -3.169 116.744 119.914 -0.001 0.000 0.473 56 V HA -0.455 3.664 4.120 -0.002 0.000 0.092 56 V C 1.064 177.240 176.094 0.136 0.000 2.433 56 V CA 2.856 65.214 62.300 0.096 0.000 3.661 56 V CB -1.711 30.206 31.823 0.156 0.000 0.941 56 V HN 0.829 nan 8.190 nan 0.000 0.987 57 S N -2.193 113.523 115.700 0.027 0.000 2.847 57 S HA 0.309 4.778 4.470 -0.002 0.000 0.254 57 S C 0.142 174.688 174.600 -0.090 0.000 1.039 57 S CA 0.511 58.716 58.200 0.007 0.000 1.113 57 S CB 1.066 64.283 63.200 0.029 0.000 1.092 57 S HN 0.687 nan 8.310 nan 0.000 0.620 58 T N 3.160 117.568 114.554 -0.244 0.000 2.744 58 T HA 0.387 4.736 4.350 -0.002 0.000 0.291 58 T C -0.289 174.178 174.700 -0.387 0.000 0.957 58 T CA -0.442 61.420 62.100 -0.397 0.000 1.002 58 T CB 1.155 69.603 68.868 -0.699 0.000 0.919 58 T HN 0.303 nan 8.240 nan 0.000 0.468 59 R N 3.002 123.408 120.500 -0.157 0.000 2.316 59 R HA 0.222 4.560 4.340 -0.002 0.000 0.314 59 R C -0.247 176.099 176.300 0.077 0.000 1.069 59 R CA -0.522 55.565 56.100 -0.021 0.000 0.959 59 R CB 0.151 30.464 30.300 0.022 0.000 0.987 59 R HN 0.498 nan 8.270 nan 0.000 0.446 60 F N 3.341 123.311 119.950 0.033 0.000 2.545 60 F HA 0.020 4.546 4.527 -0.002 0.000 0.348 60 F C 0.255 176.108 175.800 0.088 0.000 1.163 60 F CA -0.090 58.013 58.000 0.171 0.000 1.331 60 F CB 0.696 39.806 39.000 0.183 0.000 1.138 60 F HN 0.601 nan 8.300 nan 0.000 0.602 61 S N 2.785 118.125 115.700 -0.601 0.000 2.558 61 S HA 0.401 4.869 4.470 -0.002 0.000 0.288 61 S C 1.048 175.374 174.600 -0.457 0.000 1.318 61 S CA -0.130 57.776 58.200 -0.489 0.000 1.056 61 S CB 0.560 63.465 63.200 -0.491 0.000 0.853 61 S HN 1.884 nan 8.310 nan 0.000 0.505 62 G N 0.694 109.367 108.800 -0.212 0.000 2.205 62 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.261 62 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.261 62 G C 0.045 174.922 174.900 -0.039 0.000 0.980 62 G CA 0.009 45.040 45.100 -0.116 0.000 0.632 62 G HN 1.158 nan 8.290 nan 0.000 0.533 63 V N 2.813 122.712 119.914 -0.026 0.000 2.461 63 V HA 0.454 4.573 4.120 -0.002 0.000 0.275 63 V C -1.375 174.788 176.094 0.114 0.000 1.047 63 V CA -1.365 60.959 62.300 0.041 0.000 0.955 63 V CB 1.364 33.203 31.823 0.026 0.000 0.988 63 V HN 0.152 nan 8.190 nan 0.000 0.471 64 P HA 0.165 nan 4.420 nan 0.000 0.271 64 P C 0.288 177.705 177.300 0.194 0.000 1.218 64 P CA -0.249 62.967 63.100 0.193 0.000 0.780 64 P CB 0.600 32.436 31.700 0.227 0.000 0.901 65 D N 1.512 121.961 120.400 0.082 0.000 2.203 65 D HA -0.217 4.422 4.640 -0.002 0.000 0.199 65 D C 1.771 178.071 176.300 0.001 0.000 0.997 65 D CA 1.333 55.357 54.000 0.039 0.000 0.863 65 D CB -0.280 40.522 40.800 0.003 0.000 0.928 65 D HN 0.540 nan 8.370 nan 0.000 0.458 66 R N -0.302 120.156 120.500 -0.070 0.000 2.285 66 R HA -0.050 4.289 4.340 -0.002 0.000 0.213 66 R C 0.084 176.182 176.300 -0.337 0.000 1.068 66 R CA 0.398 56.359 56.100 -0.232 0.000 1.004 66 R CB -0.446 29.655 30.300 -0.332 0.000 0.873 66 R HN 0.043 nan 8.270 nan 0.000 0.467 67 F N 1.859 121.782 119.950 -0.045 0.000 2.408 67 F HA 0.337 4.863 4.527 -0.002 0.000 0.344 67 F C 0.310 176.063 175.800 -0.080 0.000 1.112 67 F CA -0.333 57.625 58.000 -0.069 0.000 1.096 67 F CB 1.765 40.748 39.000 -0.029 0.000 1.129 67 F HN 0.091 nan 8.300 nan 0.000 0.486 68 S N 1.383 117.120 115.700 0.060 0.000 2.537 68 S HA 0.864 5.332 4.470 -0.002 0.000 0.270 68 S C -0.780 173.784 174.600 -0.060 0.000 1.142 68 S CA -0.839 57.362 58.200 0.001 0.000 0.870 68 S CB 1.517 64.706 63.200 -0.018 0.000 1.112 68 S HN 0.922 nan 8.310 nan 0.000 0.466 69 G N 0.596 109.383 108.800 -0.022 0.000 2.473 69 G HA2 0.805 4.763 3.960 -0.002 0.000 0.321 69 G HA3 0.805 4.763 3.960 -0.002 0.000 0.321 69 G C -0.533 174.421 174.900 0.090 0.000 1.200 69 G CA -0.407 44.703 45.100 0.017 0.000 0.963 69 G HN 1.701 nan 8.290 nan 0.000 0.483 70 S N -1.141 114.657 115.700 0.165 0.000 2.727 70 S HA 0.937 5.406 4.470 -0.002 0.000 0.278 70 S C 0.141 174.887 174.600 0.243 0.000 1.186 70 S CA 0.198 58.495 58.200 0.163 0.000 0.836 70 S CB 1.378 64.622 63.200 0.073 0.000 1.186 70 S HN 2.647 nan 8.310 nan 0.000 0.499 71 G N 0.012 108.886 108.800 0.124 0.000 2.526 71 G HA2 0.430 4.389 3.960 -0.002 0.000 0.250 71 G HA3 0.430 4.389 3.960 -0.002 0.000 0.250 71 G C -0.361 174.527 174.900 -0.019 0.000 1.289 71 G CA 0.238 45.325 45.100 -0.022 0.000 0.947 71 G HN 2.629 nan 8.290 nan 0.000 0.517 72 S N -2.178 113.312 115.700 -0.349 0.000 2.686 72 S HA 0.798 5.267 4.470 -0.002 0.000 0.273 72 S C 1.211 175.607 174.600 -0.341 0.000 1.060 72 S CA 0.676 58.799 58.200 -0.129 0.000 0.845 72 S CB 1.068 64.264 63.200 -0.007 0.000 1.086 72 S HN 3.269 nan 8.310 nan 0.000 0.461 73 G N 1.645 110.426 108.800 -0.033 0.000 3.377 73 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.304 73 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.304 73 G C 1.023 175.916 174.900 -0.011 0.000 1.366 73 G CA 1.657 46.745 45.100 -0.021 0.000 1.020 73 G HN 2.365 nan 8.290 nan 0.000 0.621 74 T N -2.507 111.940 114.554 -0.179 0.000 2.959 74 T HA 0.366 4.715 4.350 -0.002 0.000 0.254 74 T C 0.284 174.804 174.700 -0.300 0.000 1.003 74 T CA 1.135 63.184 62.100 -0.085 0.000 0.950 74 T CB 0.663 69.519 68.868 -0.020 0.000 1.090 74 T HN 0.429 nan 8.240 nan 0.000 0.503 75 D N 0.971 120.965 120.400 -0.676 0.000 2.280 75 D HA 0.528 5.166 4.640 -0.002 0.000 0.236 75 D C -1.375 174.417 176.300 -0.847 0.000 1.082 75 D CA -0.231 53.444 54.000 -0.542 0.000 0.834 75 D CB 1.064 41.702 40.800 -0.270 0.000 1.100 75 D HN 0.236 nan 8.370 nan 0.000 0.486 76 F N 0.253 120.291 119.950 0.146 0.000 2.588 76 F HA 0.434 4.962 4.527 0.001 0.000 0.314 76 F C 0.324 176.328 175.800 0.339 0.000 1.069 76 F CA -0.679 57.467 58.000 0.243 0.000 0.931 76 F CB 2.304 41.459 39.000 0.258 0.000 1.260 76 F HN -0.087 nan 8.300 nan 0.000 0.465 77 T N 2.748 117.612 114.554 0.518 0.000 2.991 77 T HA 0.457 4.806 4.350 -0.002 0.000 0.303 77 T C -1.570 173.102 174.700 -0.045 0.000 1.015 77 T CA -0.426 61.817 62.100 0.239 0.000 1.007 77 T CB 1.687 70.612 68.868 0.095 0.000 1.034 77 T HN 0.463 nan 8.240 nan 0.000 0.446 78 L N 3.465 124.361 121.223 -0.545 0.000 2.275 78 L HA 0.588 4.927 4.340 -0.002 0.000 0.288 78 L C -0.527 176.081 176.870 -0.436 0.000 1.046 78 L CA -0.057 54.254 54.840 -0.881 0.000 0.805 78 L CB 0.461 41.489 42.059 -1.718 0.000 1.193 78 L HN 0.493 nan 8.230 nan 0.000 0.426 79 K N 6.504 126.734 120.400 -0.283 0.000 2.323 79 K HA 0.549 4.868 4.320 -0.002 0.000 0.259 79 K C -1.182 175.290 176.600 -0.213 0.000 0.947 79 K CA -0.470 55.695 56.287 -0.205 0.000 0.819 79 K CB 1.857 34.276 32.500 -0.134 0.000 1.109 79 K HN 0.535 nan 8.250 nan 0.000 0.429 80 I N 2.385 122.796 120.570 -0.266 0.000 2.339 80 I HA 0.034 4.203 4.170 -0.002 0.000 0.290 80 I C 1.275 177.231 176.117 -0.269 0.000 0.994 80 I CA -0.211 60.861 61.300 -0.379 0.000 1.191 80 I CB 1.766 39.490 38.000 -0.460 0.000 1.343 80 I HN 0.713 nan 8.210 nan 0.000 0.458 81 S N 5.458 121.010 115.700 -0.246 0.000 2.446 81 S HA 0.138 4.606 4.470 -0.002 0.000 0.225 81 S C 0.950 175.461 174.600 -0.149 0.000 1.016 81 S CA 0.269 58.371 58.200 -0.164 0.000 0.943 81 S CB 0.079 63.203 63.200 -0.128 0.000 0.786 81 S HN 0.642 nan 8.310 nan 0.000 0.508 82 R N 1.340 121.731 120.500 -0.181 0.000 2.734 82 R HA 0.371 4.710 4.340 -0.002 0.000 0.268 82 R C -1.547 174.658 176.300 -0.159 0.000 1.785 82 R CA -0.292 55.723 56.100 -0.142 0.000 1.461 82 R CB 1.461 31.692 30.300 -0.116 0.000 1.308 82 R HN 0.101 nan 8.270 nan 0.000 0.586 83 V N 2.385 122.212 119.914 -0.145 0.000 2.509 83 V HA -0.090 4.029 4.120 -0.002 0.000 0.297 83 V C 0.797 176.839 176.094 -0.086 0.000 1.014 83 V CA 0.847 63.070 62.300 -0.128 0.000 1.127 83 V CB 0.421 32.190 31.823 -0.092 0.000 0.925 83 V HN 0.514 nan 8.190 nan 0.000 0.480 84 E N 2.981 123.139 120.200 -0.069 0.000 2.239 84 E HA 0.638 4.987 4.350 -0.002 0.000 0.261 84 E C 1.075 177.667 176.600 -0.014 0.000 1.016 84 E CA 0.102 56.481 56.400 -0.035 0.000 0.882 84 E CB 1.389 31.079 29.700 -0.016 0.000 1.190 84 E HN 0.625 nan 8.360 nan 0.000 0.415 85 A N 1.688 124.493 122.820 -0.024 0.000 1.917 85 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 85 A C 1.633 179.217 177.584 -0.001 0.000 1.182 85 A CA 1.982 54.000 52.037 -0.032 0.000 0.633 85 A CB -0.740 18.231 19.000 -0.048 0.000 0.819 85 A HN 0.718 nan 8.150 nan 0.000 0.448 86 E N 0.226 120.441 120.200 0.025 0.000 2.401 86 E HA -0.191 4.158 4.350 -0.002 0.000 0.199 86 E C 0.059 176.725 176.600 0.111 0.000 1.023 86 E CA 1.268 57.702 56.400 0.056 0.000 0.859 86 E CB -0.516 29.221 29.700 0.062 0.000 0.780 86 E HN 0.578 nan 8.360 nan 0.000 0.523 87 D N 1.227 121.720 120.400 0.155 0.000 2.340 87 D HA 0.038 4.677 4.640 -0.002 0.000 0.220 87 D C 0.636 177.095 176.300 0.265 0.000 1.039 87 D CA -0.014 54.164 54.000 0.297 0.000 0.866 87 D CB 0.261 41.254 40.800 0.323 0.000 0.913 87 D HN 0.018 nan 8.370 nan 0.000 0.523 88 V N 0.035 120.029 119.914 0.134 0.000 2.843 88 V HA 0.475 4.594 4.120 -0.002 0.000 0.305 88 V C 0.821 176.945 176.094 0.050 0.000 1.065 88 V CA 1.273 63.638 62.300 0.107 0.000 1.116 88 V CB 0.769 32.612 31.823 0.034 0.000 0.968 88 V HN 0.476 nan 8.190 nan 0.000 0.487 89 G N 4.121 112.946 108.800 0.042 0.000 2.320 89 G HA2 0.187 4.145 3.960 -0.002 0.000 0.274 89 G HA3 0.187 4.145 3.960 -0.002 0.000 0.274 89 G C -1.445 173.407 174.900 -0.079 0.000 1.324 89 G CA -0.165 44.901 45.100 -0.057 0.000 0.957 89 G HN 1.063 nan 8.290 nan 0.000 0.481 90 V N 0.631 120.441 119.914 -0.174 0.000 2.495 90 V HA 0.643 4.762 4.120 -0.002 0.000 0.298 90 V C -1.000 174.900 176.094 -0.323 0.000 1.031 90 V CA -0.615 61.575 62.300 -0.183 0.000 0.871 90 V CB 1.300 33.009 31.823 -0.191 0.000 0.988 90 V HN 0.612 nan 8.190 nan 0.000 0.432 91 Y N 3.822 124.049 120.300 -0.122 0.000 2.342 91 Y HA 0.660 5.209 4.550 -0.001 0.000 0.334 91 Y C -0.504 175.371 175.900 -0.041 0.000 1.067 91 Y CA -0.381 57.764 58.100 0.075 0.000 1.128 91 Y CB 1.618 40.192 38.460 0.190 0.000 1.200 91 Y HN 0.534 nan 8.280 nan 0.000 0.464 92 Y N 1.448 122.042 120.300 0.491 0.000 2.442 92 Y HA 0.503 5.052 4.550 -0.002 0.000 0.344 92 Y C -0.192 175.916 175.900 0.347 0.000 0.976 92 Y CA -1.382 56.948 58.100 0.382 0.000 1.040 92 Y CB 1.437 40.064 38.460 0.278 0.000 1.228 92 Y HN 0.730 nan 8.280 nan 0.000 0.451 93 c N 1.323 120.022 118.600 0.165 0.000 2.365 93 c HA 0.823 5.392 4.570 -0.002 0.000 0.349 93 c C -0.846 173.282 174.090 0.063 0.000 1.191 93 c CA -1.006 55.096 56.329 -0.378 0.000 2.114 93 c CB 0.672 42.510 42.510 -1.119 0.000 2.367 93 c HN 0.760 nan 8.230 nan 0.000 0.530 94 F N 3.627 123.420 119.950 -0.262 0.000 2.730 94 F HA 0.467 4.993 4.527 -0.002 0.000 0.335 94 F C -0.555 175.046 175.800 -0.331 0.000 1.212 94 F CA -0.849 56.957 58.000 -0.323 0.000 1.016 94 F CB 1.157 40.002 39.000 -0.259 0.000 1.290 94 F HN 0.894 nan 8.300 nan 0.000 0.495 95 Q N 4.591 124.077 119.800 -0.524 0.000 2.288 95 Q HA 0.670 5.009 4.340 -0.002 0.000 0.258 95 Q C -0.748 174.708 176.000 -0.908 0.000 0.957 95 Q CA 0.180 55.642 55.803 -0.570 0.000 0.919 95 Q CB 1.726 30.280 28.738 -0.307 0.000 1.185 95 Q HN 0.686 nan 8.270 nan 0.000 0.408 96 A N 2.840 125.233 122.820 -0.712 0.000 2.616 96 A HA 0.302 4.620 4.320 -0.002 0.000 0.294 96 A C 0.718 178.109 177.584 -0.321 0.000 1.091 96 A CA -0.266 51.359 52.037 -0.686 0.000 0.971 96 A CB 0.165 18.696 19.000 -0.781 0.000 1.222 96 A HN 0.702 nan 8.150 nan 0.000 0.521 97 S N -0.307 115.321 115.700 -0.120 0.000 2.421 97 S HA 0.262 4.731 4.470 -0.002 0.000 0.224 97 S C 0.304 174.940 174.600 0.060 0.000 1.035 97 S CA 0.678 58.937 58.200 0.097 0.000 0.953 97 S CB -0.081 63.248 63.200 0.216 0.000 0.810 97 S HN 0.435 nan 8.310 nan 0.000 0.497 98 L N 1.208 122.406 121.223 -0.042 0.000 2.362 98 L HA 0.501 4.840 4.340 -0.002 0.000 0.271 98 L C -0.737 176.100 176.870 -0.056 0.000 1.002 98 L CA -0.515 54.304 54.840 -0.035 0.000 0.818 98 L CB 1.941 43.983 42.059 -0.027 0.000 1.298 98 L HN -0.129 nan 8.230 nan 0.000 0.420 99 V N 3.433 123.326 119.914 -0.036 0.000 2.498 99 V HA 0.334 4.453 4.120 -0.002 0.000 0.279 99 V C -1.749 174.334 176.094 -0.017 0.000 1.048 99 V CA -1.262 61.021 62.300 -0.029 0.000 0.967 99 V CB 0.890 32.701 31.823 -0.020 0.000 0.988 99 V HN 0.656 nan 8.190 nan 0.000 0.473 100 P HA 0.257 nan 4.420 nan 0.000 0.271 100 P C -0.626 176.663 177.300 -0.019 0.000 1.216 100 P CA -0.359 62.740 63.100 -0.001 0.000 0.776 100 P CB 0.635 32.347 31.700 0.020 0.000 0.881 101 L N 2.498 123.704 121.223 -0.028 0.000 2.453 101 L HA 0.276 4.615 4.340 -0.002 0.000 0.272 101 L C 1.053 177.931 176.870 0.012 0.000 1.182 101 L CA 0.183 54.962 54.840 -0.101 0.000 0.858 101 L CB -0.217 41.761 42.059 -0.135 0.000 1.120 101 L HN 0.494 nan 8.230 nan 0.000 0.474 102 T N -0.894 113.619 114.554 -0.067 0.000 2.900 102 T HA 0.673 5.022 4.350 -0.002 0.000 0.295 102 T C -0.655 174.091 174.700 0.077 0.000 1.044 102 T CA -0.708 61.426 62.100 0.057 0.000 0.995 102 T CB 1.488 70.390 68.868 0.057 0.000 1.072 102 T HN 0.155 nan 8.240 nan 0.000 0.473 103 F N 0.513 120.591 119.950 0.213 0.000 2.470 103 F HA 0.687 5.212 4.527 -0.002 0.000 0.329 103 F C 1.309 177.191 175.800 0.138 0.000 1.072 103 F CA -0.531 57.571 58.000 0.170 0.000 0.989 103 F CB 1.593 40.551 39.000 -0.070 0.000 1.193 103 F HN 0.987 nan 8.300 nan 0.000 0.481 104 G N 0.544 109.565 108.800 0.367 0.000 2.653 104 G HA2 0.203 4.162 3.960 -0.002 0.000 0.265 104 G HA3 0.203 4.162 3.960 -0.002 0.000 0.265 104 G C 0.440 175.549 174.900 0.349 0.000 1.237 104 G CA -0.478 44.789 45.100 0.279 0.000 0.946 104 G HN 0.658 nan 8.290 nan 0.000 0.522 105 Q N -0.414 119.532 119.800 0.244 0.000 2.435 105 Q HA 0.216 4.555 4.340 -0.002 0.000 0.207 105 Q C 0.893 177.020 176.000 0.210 0.000 0.956 105 Q CA 0.829 56.766 55.803 0.222 0.000 0.917 105 Q CB -0.218 28.605 28.738 0.142 0.000 0.997 105 Q HN 1.756 nan 8.270 nan 0.000 0.497 106 G N 0.428 109.283 108.800 0.092 0.000 2.895 106 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.686 106 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.686 106 G C -0.930 173.901 174.900 -0.115 0.000 1.108 106 G CA -0.253 44.640 45.100 -0.346 0.000 0.761 106 G HN 0.146 nan 8.290 nan 0.000 0.611 107 T N 2.429 116.941 114.554 -0.070 0.000 2.815 107 T HA 0.478 4.827 4.350 -0.002 0.000 0.289 107 T C 0.343 175.105 174.700 0.102 0.000 1.000 107 T CA -0.542 61.601 62.100 0.071 0.000 0.958 107 T CB 1.307 70.269 68.868 0.157 0.000 0.944 107 T HN 0.694 nan 8.240 nan 0.000 0.442 108 K N 4.265 124.714 120.400 0.082 0.000 2.285 108 K HA 0.375 4.694 4.320 -0.002 0.000 0.286 108 K C -0.414 176.277 176.600 0.151 0.000 1.072 108 K CA -0.656 55.696 56.287 0.107 0.000 0.913 108 K CB 0.399 32.948 32.500 0.081 0.000 1.067 108 K HN 0.401 nan 8.250 nan 0.000 0.479 109 L N 4.318 125.674 121.223 0.221 0.000 2.349 109 L HA 0.200 4.539 4.340 -0.002 0.000 0.275 109 L C -0.835 176.126 176.870 0.151 0.000 1.115 109 L CA 0.518 55.475 54.840 0.195 0.000 0.820 109 L CB 0.890 43.131 42.059 0.304 0.000 1.135 109 L HN 0.658 nan 8.230 nan 0.000 0.445 110 E N 5.200 125.474 120.200 0.124 0.000 2.222 110 E HA 0.386 4.735 4.350 -0.002 0.000 0.267 110 E C -1.053 175.590 176.600 0.073 0.000 0.884 110 E CA -0.825 55.650 56.400 0.124 0.000 0.764 110 E CB 1.873 31.688 29.700 0.191 0.000 1.169 110 E HN 0.356 nan 8.360 nan 0.000 0.413 111 I N 3.313 123.883 120.570 -0.000 0.000 2.436 111 I HA 0.004 4.173 4.170 -0.002 0.000 0.289 111 I C 1.319 177.361 176.117 -0.124 0.000 1.083 111 I CA 0.380 61.629 61.300 -0.085 0.000 1.372 111 I CB 0.374 38.272 38.000 -0.171 0.000 1.408 111 I HN 0.610 nan 8.210 nan 0.000 0.516 112 K N 4.952 125.337 120.400 -0.024 0.000 2.283 112 K HA -0.094 4.225 4.320 -0.002 0.000 0.202 112 K C 1.357 177.934 176.600 -0.038 0.000 1.048 112 K CA 0.266 56.599 56.287 0.078 0.000 0.948 112 K CB 0.259 32.817 32.500 0.097 0.000 0.742 112 K HN 0.540 nan 8.250 nan 0.000 0.458 113 R N -0.132 120.254 120.500 -0.190 0.000 3.812 113 R HA -0.284 4.055 4.340 -0.002 0.000 0.448 113 R C -0.122 176.142 176.300 -0.059 0.000 0.241 113 R CA 2.304 58.251 56.100 -0.256 0.000 1.418 113 R CB -1.444 28.453 30.300 -0.672 0.000 0.951 113 R HN 0.352 nan 8.270 nan 0.000 0.584 114 T N -1.188 113.375 114.554 0.014 0.000 3.033 114 T HA 0.387 4.736 4.350 -0.002 0.000 0.362 114 T C -1.006 173.852 174.700 0.264 0.000 1.723 114 T CA -0.174 62.009 62.100 0.137 0.000 1.110 114 T CB 0.951 69.855 68.868 0.059 0.000 1.515 114 T HN 0.415 nan 8.240 nan 0.000 0.484 115 V N 2.774 122.833 119.914 0.242 0.000 2.740 115 V HA 0.688 4.807 4.120 -0.002 0.000 0.303 115 V C 0.904 177.143 176.094 0.242 0.000 1.054 115 V CA 0.362 62.823 62.300 0.267 0.000 1.106 115 V CB 0.775 32.691 31.823 0.155 0.000 0.957 115 V HN 1.291 nan 8.190 nan 0.000 0.486 116 A N 3.553 126.559 122.820 0.311 0.000 2.488 116 A HA 0.814 5.133 4.320 -0.002 0.000 0.295 116 A C -0.231 177.526 177.584 0.289 0.000 1.045 116 A CA -0.168 52.019 52.037 0.249 0.000 0.703 116 A CB 1.299 20.426 19.000 0.212 0.000 1.271 116 A HN 1.420 nan 8.150 nan 0.000 0.400 117 A N 3.735 126.673 122.820 0.197 0.000 2.407 117 A HA 0.689 5.008 4.320 -0.002 0.000 0.248 117 A C -2.236 175.380 177.584 0.052 0.000 1.082 117 A CA -1.170 50.951 52.037 0.139 0.000 0.785 117 A CB -0.384 18.669 19.000 0.090 0.000 1.020 117 A HN 0.581 nan 8.150 nan 0.000 0.489 118 P HA 0.144 nan 4.420 nan 0.000 0.276 118 P C -0.425 176.835 177.300 -0.066 0.000 1.230 118 P CA -0.055 63.010 63.100 -0.058 0.000 0.776 118 P CB 0.756 32.236 31.700 -0.367 0.000 0.888 119 S N 1.339 117.029 115.700 -0.016 0.000 2.531 119 S HA 0.224 4.693 4.470 -0.002 0.000 0.279 119 S C 0.322 174.688 174.600 -0.391 0.000 1.305 119 S CA -0.483 57.583 58.200 -0.223 0.000 1.058 119 S CB 0.234 63.349 63.200 -0.142 0.000 0.899 119 S HN 0.216 nan 8.310 nan 0.000 0.493 120 V N 4.726 124.294 119.914 -0.578 0.000 2.398 120 V HA 0.552 4.671 4.120 -0.002 0.000 0.286 120 V C -0.730 174.989 176.094 -0.626 0.000 1.026 120 V CA -0.505 61.530 62.300 -0.441 0.000 0.868 120 V CB 0.388 32.043 31.823 -0.279 0.000 0.982 120 V HN 0.723 nan 8.190 nan 0.000 0.443 121 F N 4.425 124.345 119.950 -0.049 0.000 2.577 121 F HA 0.745 5.271 4.527 -0.002 0.000 0.318 121 F C -0.167 175.538 175.800 -0.158 0.000 1.065 121 F CA -0.791 57.130 58.000 -0.132 0.000 0.929 121 F CB 2.058 40.992 39.000 -0.109 0.000 1.237 121 F HN 0.339 nan 8.300 nan 0.000 0.468 122 I N 1.254 121.749 120.570 -0.125 0.000 2.769 122 I HA 0.619 4.787 4.170 -0.002 0.000 0.298 122 I C -1.925 173.991 176.117 -0.334 0.000 1.128 122 I CA -0.719 60.563 61.300 -0.031 0.000 1.031 122 I CB 2.043 40.132 38.000 0.148 0.000 1.235 122 I HN 0.474 nan 8.210 nan 0.000 0.423 123 F N 6.780 126.842 119.950 0.187 0.000 2.562 123 F HA 0.513 5.039 4.527 -0.002 0.000 0.319 123 F C -2.270 173.501 175.800 -0.048 0.000 1.154 123 F CA -1.828 56.188 58.000 0.027 0.000 0.931 123 F CB 1.505 40.523 39.000 0.029 0.000 1.198 123 F HN 0.221 nan 8.300 nan 0.000 0.444 124 P HA 0.222 nan 4.420 nan 0.000 0.273 124 P C -2.688 174.520 177.300 -0.154 0.000 1.250 124 P CA -1.469 61.360 63.100 -0.451 0.000 0.793 124 P CB 0.008 31.110 31.700 -0.996 0.000 1.011 125 P HA 0.038 nan 4.420 nan 0.000 0.269 125 P C 0.153 177.366 177.300 -0.146 0.000 1.209 125 P CA 0.171 63.136 63.100 -0.225 0.000 0.776 125 P CB 0.027 31.461 31.700 -0.442 0.000 0.876 126 S N 0.888 116.524 115.700 -0.108 0.000 2.585 126 S HA 0.087 4.555 4.470 -0.002 0.000 0.273 126 S C 0.808 175.369 174.600 -0.065 0.000 1.339 126 S CA -0.345 57.811 58.200 -0.073 0.000 1.028 126 S CB 0.385 63.547 63.200 -0.064 0.000 0.906 126 S HN 0.342 nan 8.310 nan 0.000 0.528 127 D N 1.192 121.570 120.400 -0.037 0.000 2.123 127 D HA -0.124 4.515 4.640 -0.002 0.000 0.196 127 D C 1.804 178.089 176.300 -0.027 0.000 0.992 127 D CA 1.340 55.328 54.000 -0.019 0.000 0.833 127 D CB -0.383 40.413 40.800 -0.006 0.000 0.954 127 D HN 0.754 nan 8.370 nan 0.000 0.455 128 E N 0.560 120.741 120.200 -0.032 0.000 2.086 128 E HA -0.275 4.074 4.350 -0.002 0.000 0.205 128 E C 2.075 178.650 176.600 -0.041 0.000 1.027 128 E CA 1.335 57.715 56.400 -0.034 0.000 0.830 128 E CB -0.139 29.539 29.700 -0.037 0.000 0.751 128 E HN 0.380 nan 8.360 nan 0.000 0.456 129 Q N 0.340 120.105 119.800 -0.058 0.000 2.083 129 Q HA -0.132 4.206 4.340 -0.002 0.000 0.198 129 Q C 2.512 178.471 176.000 -0.068 0.000 0.969 129 Q CA 0.648 56.409 55.803 -0.069 0.000 0.838 129 Q CB -0.015 28.666 28.738 -0.095 0.000 0.900 129 Q HN 0.288 nan 8.270 nan 0.000 0.436 130 L N 0.776 121.955 121.223 -0.074 0.000 2.013 130 L HA -0.280 4.059 4.340 -0.002 0.000 0.212 130 L C 2.590 179.449 176.870 -0.018 0.000 1.073 130 L CA 1.699 56.510 54.840 -0.049 0.000 0.753 130 L CB -0.513 41.535 42.059 -0.019 0.000 0.890 130 L HN 0.212 nan 8.230 nan 0.000 0.432 131 K N 0.536 120.926 120.400 -0.015 0.000 2.071 131 K HA -0.276 4.043 4.320 -0.002 0.000 0.217 131 K C 2.036 178.628 176.600 -0.012 0.000 1.054 131 K CA 2.270 58.551 56.287 -0.010 0.000 0.937 131 K CB -0.374 32.118 32.500 -0.013 0.000 0.719 131 K HN 0.429 nan 8.250 nan 0.000 0.454 132 S N -1.821 113.867 115.700 -0.021 0.000 2.607 132 S HA 0.132 4.600 4.470 -0.002 0.000 0.224 132 S C 1.320 175.909 174.600 -0.017 0.000 0.969 132 S CA 0.590 58.779 58.200 -0.020 0.000 0.927 132 S CB 0.095 63.280 63.200 -0.026 0.000 0.772 132 S HN 0.641 nan 8.310 nan 0.000 0.533 133 G N 0.698 109.489 108.800 -0.016 0.000 2.176 133 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.232 133 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.232 133 G C 0.156 175.047 174.900 -0.016 0.000 0.986 133 G CA 0.176 45.271 45.100 -0.007 0.000 0.643 133 G HN 1.280 nan 8.290 nan 0.000 0.522 134 T N -1.934 112.597 114.554 -0.039 0.000 2.912 134 T HA 0.884 5.233 4.350 -0.002 0.000 0.288 134 T C -0.222 174.409 174.700 -0.116 0.000 1.030 134 T CA 0.258 62.323 62.100 -0.058 0.000 1.020 134 T CB 2.488 71.322 68.868 -0.057 0.000 1.056 134 T HN 1.754 nan 8.240 nan 0.000 0.480 135 A N 1.694 124.421 122.820 -0.154 0.000 2.330 135 A HA 0.733 5.052 4.320 -0.002 0.000 0.313 135 A C -0.195 177.237 177.584 -0.255 0.000 1.124 135 A CA -0.827 51.022 52.037 -0.313 0.000 0.774 135 A CB 1.212 19.864 19.000 -0.579 0.000 1.198 135 A HN 0.813 nan 8.150 nan 0.000 0.465 136 S N 1.073 116.624 115.700 -0.247 0.000 2.552 136 S HA 0.548 5.016 4.470 -0.002 0.000 0.314 136 S C -0.531 173.978 174.600 -0.152 0.000 1.099 136 S CA -0.510 57.583 58.200 -0.177 0.000 1.070 136 S CB 1.455 64.587 63.200 -0.114 0.000 0.998 136 S HN 0.627 nan 8.310 nan 0.000 0.474 137 V N 3.609 123.442 119.914 -0.136 0.000 2.370 137 V HA 0.476 4.595 4.120 -0.002 0.000 0.283 137 V C -0.222 176.002 176.094 0.217 0.000 1.023 137 V CA -0.707 61.624 62.300 0.052 0.000 0.857 137 V CB 1.348 33.197 31.823 0.043 0.000 0.985 137 V HN 0.654 nan 8.190 nan 0.000 0.443 138 V N 4.309 124.460 119.914 0.396 0.000 2.398 138 V HA 0.391 4.510 4.120 -0.002 0.000 0.286 138 V C 0.055 176.535 176.094 0.644 0.000 1.026 138 V CA -0.410 62.177 62.300 0.478 0.000 0.868 138 V CB 1.692 33.695 31.823 0.300 0.000 0.982 138 V HN 1.052 nan 8.190 nan 0.000 0.443 139 c N 6.828 125.789 118.600 0.601 0.000 2.391 139 c HA 0.873 5.441 4.570 -0.002 0.000 0.339 139 c C -0.618 173.651 174.090 0.298 0.000 1.205 139 c CA -0.568 55.950 56.329 0.314 0.000 1.937 139 c CB 0.849 43.312 42.510 -0.078 0.000 2.341 139 c HN 0.842 nan 8.230 nan 0.000 0.516 140 L N 5.946 127.339 121.223 0.284 0.000 2.406 140 L HA 0.736 5.075 4.340 -0.002 0.000 0.272 140 L C -1.556 175.486 176.870 0.287 0.000 0.980 140 L CA -0.231 54.813 54.840 0.341 0.000 0.831 140 L CB 1.463 43.815 42.059 0.489 0.000 1.253 140 L HN 0.574 nan 8.230 nan 0.000 0.406 141 L N 5.621 126.985 121.223 0.234 0.000 2.277 141 L HA 0.528 4.867 4.340 -0.002 0.000 0.284 141 L C 0.090 177.204 176.870 0.406 0.000 1.028 141 L CA 0.108 55.048 54.840 0.166 0.000 0.835 141 L CB 0.948 42.947 42.059 -0.099 0.000 1.215 141 L HN 0.665 nan 8.230 nan 0.000 0.425 142 N N 2.617 121.559 118.700 0.404 0.000 2.417 142 N HA 0.212 4.951 4.740 -0.002 0.000 0.300 142 N C -0.469 175.263 175.510 0.369 0.000 1.102 142 N CA -0.490 52.801 53.050 0.403 0.000 0.886 142 N CB 1.021 39.774 38.487 0.443 0.000 1.203 142 N HN 0.503 nan 8.380 nan 0.000 0.496 143 N N 1.646 120.485 118.700 0.233 0.000 2.669 143 N HA -0.222 4.517 4.740 -0.002 0.000 0.266 143 N C -1.185 174.441 175.510 0.192 0.000 1.024 143 N CA 0.981 54.109 53.050 0.131 0.000 0.766 143 N CB -1.441 37.116 38.487 0.116 0.000 0.898 143 N HN 0.418 nan 8.380 nan 0.000 0.548 144 F N -1.389 118.619 119.950 0.097 0.000 2.575 144 F HA 0.832 5.358 4.527 -0.002 0.000 0.330 144 F C -0.368 175.602 175.800 0.283 0.000 1.056 144 F CA -1.447 56.601 58.000 0.079 0.000 0.964 144 F CB 1.320 40.207 39.000 -0.189 0.000 1.258 144 F HN 0.031 nan 8.300 nan 0.000 0.484 145 Y N 2.017 122.539 120.300 0.371 0.000 2.480 145 Y HA 0.539 5.088 4.550 -0.002 0.000 0.329 145 Y C -3.060 173.139 175.900 0.498 0.000 1.127 145 Y CA -2.248 56.077 58.100 0.375 0.000 1.037 145 Y CB 2.389 40.944 38.460 0.158 0.000 1.320 145 Y HN 0.538 nan 8.280 nan 0.000 0.446 146 P HA 0.259 nan 4.420 nan 0.000 0.306 146 P C -0.041 177.382 177.300 0.204 0.000 1.309 146 P CA -0.166 62.576 63.100 -0.597 0.000 0.759 146 P CB 1.369 32.650 31.700 -0.700 0.000 1.314 147 R N 0.387 120.901 120.500 0.024 0.000 2.081 147 R HA -0.107 4.232 4.340 -0.002 0.000 0.235 147 R C 0.900 177.298 176.300 0.163 0.000 1.131 147 R CA 1.387 57.414 56.100 -0.122 0.000 0.960 147 R CB -1.277 28.736 30.300 -0.479 0.000 0.856 147 R HN 0.529 nan 8.270 nan 0.000 0.436 148 E N 0.046 120.294 120.200 0.079 0.000 2.417 148 E HA 0.265 4.613 4.350 -0.002 0.000 0.261 148 E C -1.343 175.334 176.600 0.128 0.000 1.000 148 E CA 0.456 56.890 56.400 0.056 0.000 0.919 148 E CB 0.453 30.146 29.700 -0.011 0.000 0.955 148 E HN 0.453 nan 8.360 nan 0.000 0.455 149 A N 4.878 127.732 122.820 0.057 0.000 2.574 149 A HA 0.444 4.763 4.320 -0.002 0.000 0.297 149 A C -1.300 176.262 177.584 -0.037 0.000 1.062 149 A CA -0.788 51.245 52.037 -0.007 0.000 0.686 149 A CB 1.714 20.583 19.000 -0.218 0.000 1.285 149 A HN 0.556 nan 8.150 nan 0.000 0.403 150 K N 1.572 121.939 120.400 -0.055 0.000 2.450 150 K HA 0.614 4.933 4.320 -0.002 0.000 0.257 150 K C -1.654 174.898 176.600 -0.081 0.000 0.953 150 K CA -0.366 55.892 56.287 -0.048 0.000 0.844 150 K CB 1.624 34.102 32.500 -0.037 0.000 1.103 150 K HN 0.468 nan 8.250 nan 0.000 0.429 151 V N 4.837 124.708 119.914 -0.072 0.000 2.357 151 V HA 0.295 4.413 4.120 -0.002 0.000 0.284 151 V C -0.470 175.567 176.094 -0.095 0.000 1.018 151 V CA -0.712 61.514 62.300 -0.123 0.000 0.841 151 V CB 1.467 33.220 31.823 -0.117 0.000 0.991 151 V HN 0.771 nan 8.190 nan 0.000 0.437 152 Q N 2.908 122.621 119.800 -0.145 0.000 2.342 152 Q HA 0.484 4.823 4.340 -0.002 0.000 0.267 152 Q C -1.571 174.349 176.000 -0.134 0.000 1.038 152 Q CA -0.575 55.191 55.803 -0.061 0.000 0.832 152 Q CB 2.814 31.531 28.738 -0.034 0.000 1.323 152 Q HN 0.702 nan 8.270 nan 0.000 0.448 153 W N 1.693 122.995 121.300 0.002 0.000 2.520 153 W HA 0.446 5.105 4.660 -0.002 0.000 0.323 153 W C -0.372 176.131 176.519 -0.027 0.000 1.062 153 W CA -0.421 56.929 57.345 0.008 0.000 1.215 153 W CB 1.370 30.853 29.460 0.039 0.000 1.340 153 W HN 0.245 nan 8.180 nan 0.000 0.516 154 K N 2.324 122.839 120.400 0.192 0.000 2.507 154 K HA 0.570 4.889 4.320 -0.002 0.000 0.252 154 K C -1.399 175.180 176.600 -0.035 0.000 0.943 154 K CA -0.893 55.420 56.287 0.044 0.000 0.808 154 K CB 2.345 34.833 32.500 -0.022 0.000 1.142 154 K HN 0.134 nan 8.250 nan 0.000 0.426 155 V N 3.243 123.062 119.914 -0.158 0.000 2.384 155 V HA 0.104 4.222 4.120 -0.002 0.000 0.287 155 V C -0.318 175.536 176.094 -0.399 0.000 1.020 155 V CA -0.628 61.420 62.300 -0.421 0.000 0.850 155 V CB 1.302 32.804 31.823 -0.535 0.000 0.987 155 V HN 0.849 nan 8.190 nan 0.000 0.436 156 D N 4.348 124.526 120.400 -0.369 0.000 2.692 156 D HA -0.239 4.400 4.640 -0.002 0.000 0.233 156 D C 0.809 177.015 176.300 -0.156 0.000 1.172 156 D CA 1.401 55.269 54.000 -0.221 0.000 0.636 156 D CB -0.976 39.722 40.800 -0.169 0.000 1.028 156 D HN 1.004 nan 8.370 nan 0.000 0.419 157 N N -3.050 115.568 118.700 -0.138 0.000 2.828 157 N HA -0.248 4.491 4.740 -0.002 0.000 0.248 157 N C -0.052 175.411 175.510 -0.079 0.000 1.044 157 N CA 1.197 54.192 53.050 -0.092 0.000 0.851 157 N CB -0.836 37.609 38.487 -0.070 0.000 1.136 157 N HN 0.553 nan 8.380 nan 0.000 0.572 158 A N 0.153 122.912 122.820 -0.102 0.000 2.305 158 A HA 0.676 4.995 4.320 -0.002 0.000 0.322 158 A C -0.090 177.461 177.584 -0.053 0.000 1.187 158 A CA -0.506 51.483 52.037 -0.079 0.000 0.825 158 A CB 0.806 19.746 19.000 -0.101 0.000 1.164 158 A HN 0.215 nan 8.150 nan 0.000 0.498 159 L N 2.201 123.410 121.223 -0.024 0.000 2.360 159 L HA 0.281 4.620 4.340 -0.002 0.000 0.276 159 L C 0.006 176.887 176.870 0.019 0.000 1.121 159 L CA 0.364 55.209 54.840 0.008 0.000 0.845 159 L CB 0.665 42.729 42.059 0.008 0.000 1.143 159 L HN 0.678 nan 8.230 nan 0.000 0.452 160 Q N 3.250 123.087 119.800 0.060 0.000 2.230 160 Q HA 0.563 4.901 4.340 -0.002 0.000 0.248 160 Q C -0.714 175.324 176.000 0.063 0.000 0.915 160 Q CA -0.320 55.516 55.803 0.055 0.000 0.900 160 Q CB 1.595 30.382 28.738 0.081 0.000 1.229 160 Q HN 0.777 nan 8.270 nan 0.000 0.439 161 S N -1.711 114.012 115.700 0.038 0.000 2.549 161 S HA 0.717 5.186 4.470 -0.002 0.000 0.280 161 S C 0.548 175.162 174.600 0.024 0.000 1.109 161 S CA -0.348 57.875 58.200 0.038 0.000 0.905 161 S CB 1.879 65.096 63.200 0.029 0.000 1.081 161 S HN 0.895 nan 8.310 nan 0.000 0.477 162 G N 1.813 110.628 108.800 0.025 0.000 2.184 162 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.264 162 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.264 162 G C 0.153 175.053 174.900 0.001 0.000 0.975 162 G CA 0.449 45.557 45.100 0.014 0.000 0.642 162 G HN 1.249 nan 8.290 nan 0.000 0.536 163 N N -0.281 118.412 118.700 -0.013 0.000 2.241 163 N HA 0.334 5.073 4.740 -0.002 0.000 0.238 163 N C 0.252 175.705 175.510 -0.094 0.000 1.244 163 N CA 0.702 53.725 53.050 -0.045 0.000 0.880 163 N CB 0.159 38.617 38.487 -0.048 0.000 1.179 163 N HN 0.887 nan 8.380 nan 0.000 0.513 164 S N -0.079 115.589 115.700 -0.054 0.000 2.634 164 S HA 0.730 5.199 4.470 -0.002 0.000 0.296 164 S C -0.989 173.632 174.600 0.034 0.000 1.104 164 S CA -0.736 57.433 58.200 -0.051 0.000 0.920 164 S CB 2.222 65.419 63.200 -0.005 0.000 1.111 164 S HN 0.339 nan 8.310 nan 0.000 0.493 165 Q N 0.064 119.906 119.800 0.069 0.000 2.320 165 Q HA 0.537 4.876 4.340 -0.002 0.000 0.272 165 Q C -1.783 174.285 176.000 0.113 0.000 1.023 165 Q CA -0.734 55.114 55.803 0.075 0.000 0.855 165 Q CB 1.628 30.390 28.738 0.041 0.000 1.367 165 Q HN 0.741 nan 8.270 nan 0.000 0.406 166 E N 0.999 121.262 120.200 0.105 0.000 2.222 166 E HA 0.616 4.965 4.350 -0.002 0.000 0.272 166 E C -1.166 175.490 176.600 0.093 0.000 0.982 166 E CA -0.896 55.574 56.400 0.117 0.000 0.842 166 E CB 2.196 31.965 29.700 0.114 0.000 1.144 166 E HN 0.497 nan 8.360 nan 0.000 0.397 167 S N 1.043 116.806 115.700 0.104 0.000 2.571 167 S HA 0.443 4.912 4.470 -0.002 0.000 0.284 167 S C -1.258 173.406 174.600 0.106 0.000 1.128 167 S CA -0.657 57.596 58.200 0.088 0.000 0.970 167 S CB 1.090 64.335 63.200 0.075 0.000 1.039 167 S HN 0.257 nan 8.310 nan 0.000 0.485 168 V N 4.084 124.054 119.914 0.092 0.000 2.555 168 V HA 0.558 4.676 4.120 -0.002 0.000 0.302 168 V C 0.797 176.952 176.094 0.101 0.000 1.038 168 V CA -0.849 61.515 62.300 0.106 0.000 0.887 168 V CB 1.670 33.535 31.823 0.069 0.000 0.991 168 V HN 0.994 nan 8.190 nan 0.000 0.434 169 T N 1.192 115.818 114.554 0.119 0.000 2.726 169 T HA 0.379 4.728 4.350 -0.002 0.000 0.294 169 T C -0.039 174.765 174.700 0.172 0.000 1.013 169 T CA -0.649 61.517 62.100 0.109 0.000 0.996 169 T CB 0.824 69.740 68.868 0.080 0.000 1.016 169 T HN 0.602 nan 8.240 nan 0.000 0.529 170 E N 0.415 120.692 120.200 0.127 0.000 2.314 170 E HA 0.165 4.514 4.350 -0.002 0.000 0.262 170 E C 0.119 176.744 176.600 0.042 0.000 1.093 170 E CA -0.545 55.947 56.400 0.153 0.000 0.908 170 E CB 0.568 30.317 29.700 0.082 0.000 1.091 170 E HN 0.635 nan 8.360 nan 0.000 0.425 171 Q N 1.540 121.296 119.800 -0.072 0.000 2.320 171 Q HA -0.105 4.234 4.340 -0.002 0.000 0.311 171 Q C 0.041 175.909 176.000 -0.221 0.000 1.083 171 Q CA 0.602 56.154 55.803 -0.418 0.000 1.001 171 Q CB 0.333 28.854 28.738 -0.362 0.000 1.074 171 Q HN 0.349 nan 8.270 nan 0.000 0.379 172 D N 1.416 121.673 120.400 -0.238 0.000 2.493 172 D HA -0.074 4.565 4.640 -0.002 0.000 0.240 172 D C 0.769 177.001 176.300 -0.114 0.000 1.142 172 D CA 0.270 54.188 54.000 -0.136 0.000 0.872 172 D CB 0.872 41.600 40.800 -0.119 0.000 1.173 172 D HN 0.650 nan 8.370 nan 0.000 0.467 173 S N 3.213 118.872 115.700 -0.068 0.000 2.555 173 S HA -0.073 4.396 4.470 -0.002 0.000 0.230 173 S C 1.287 175.861 174.600 -0.042 0.000 0.978 173 S CA 0.543 58.716 58.200 -0.046 0.000 0.934 173 S CB 0.306 63.494 63.200 -0.020 0.000 0.766 173 S HN 0.399 nan 8.310 nan 0.000 0.533 174 K N 1.073 121.443 120.400 -0.050 0.000 2.329 174 K HA 0.157 4.476 4.320 -0.002 0.000 0.198 174 K C 1.211 177.777 176.600 -0.057 0.000 1.085 174 K CA 1.021 57.283 56.287 -0.042 0.000 0.961 174 K CB 0.231 32.714 32.500 -0.029 0.000 0.971 174 K HN 0.539 nan 8.250 nan 0.000 0.502 175 D N -1.811 118.544 120.400 -0.076 0.000 2.441 175 D HA 0.115 4.754 4.640 -0.002 0.000 0.210 175 D C -0.175 176.040 176.300 -0.142 0.000 1.102 175 D CA 0.074 54.022 54.000 -0.086 0.000 0.840 175 D CB 0.550 41.316 40.800 -0.057 0.000 0.990 175 D HN -0.107 nan 8.370 nan 0.000 0.505 176 S N -0.999 114.588 115.700 -0.187 0.000 3.361 176 S HA -0.178 4.291 4.470 -0.002 0.000 0.288 176 S C 0.570 174.933 174.600 -0.395 0.000 1.269 176 S CA 1.025 59.047 58.200 -0.296 0.000 0.976 176 S CB -2.646 60.358 63.200 -0.327 0.000 1.162 176 S HN 0.865 nan 8.310 nan 0.000 0.643 177 T N -1.198 113.169 114.554 -0.312 0.000 2.897 177 T HA 0.757 5.106 4.350 -0.002 0.000 0.278 177 T C -0.025 174.345 174.700 -0.550 0.000 0.981 177 T CA -0.588 61.328 62.100 -0.306 0.000 0.973 177 T CB 0.955 69.748 68.868 -0.125 0.000 1.092 177 T HN 0.199 nan 8.240 nan 0.000 0.543 178 Y N -0.790 119.275 120.300 -0.392 0.000 2.654 178 Y HA 0.679 5.227 4.550 -0.002 0.000 0.327 178 Y C 0.545 176.128 175.900 -0.528 0.000 1.122 178 Y CA -0.922 56.863 58.100 -0.524 0.000 1.227 178 Y CB 2.150 40.158 38.460 -0.752 0.000 1.370 178 Y HN 0.768 nan 8.280 nan 0.000 0.528 179 S N 1.129 116.786 115.700 -0.073 0.000 2.541 179 S HA 0.623 5.091 4.470 -0.002 0.000 0.271 179 S C -1.879 172.882 174.600 0.269 0.000 1.133 179 S CA -0.777 57.515 58.200 0.154 0.000 0.876 179 S CB 1.895 65.183 63.200 0.147 0.000 1.105 179 S HN 0.587 nan 8.310 nan 0.000 0.470 180 L N 2.372 123.849 121.223 0.423 0.000 2.431 180 L HA 0.813 5.151 4.340 -0.002 0.000 0.266 180 L C -0.662 176.356 176.870 0.246 0.000 0.978 180 L CA -0.322 54.712 54.840 0.324 0.000 0.822 180 L CB 1.969 44.268 42.059 0.400 0.000 1.310 180 L HN 0.801 nan 8.230 nan 0.000 0.409 181 S N 2.306 118.123 115.700 0.195 0.000 2.509 181 S HA 0.672 5.141 4.470 -0.002 0.000 0.297 181 S C -0.533 174.191 174.600 0.206 0.000 1.118 181 S CA -0.587 57.732 58.200 0.198 0.000 1.074 181 S CB 1.770 65.067 63.200 0.160 0.000 1.038 181 S HN 0.660 nan 8.310 nan 0.000 0.498 182 S N 1.696 117.559 115.700 0.272 0.000 2.552 182 S HA 0.648 5.117 4.470 -0.002 0.000 0.314 182 S C -0.918 173.979 174.600 0.495 0.000 1.099 182 S CA -0.483 57.940 58.200 0.371 0.000 1.070 182 S CB 0.877 64.326 63.200 0.415 0.000 0.998 182 S HN 0.826 nan 8.310 nan 0.000 0.474 183 T N 5.165 119.891 114.554 0.287 0.000 2.792 183 T HA 0.460 4.809 4.350 -0.002 0.000 0.280 183 T C -0.763 173.844 174.700 -0.155 0.000 0.990 183 T CA -0.428 61.746 62.100 0.123 0.000 0.960 183 T CB 1.133 70.039 68.868 0.063 0.000 0.939 183 T HN 0.546 nan 8.240 nan 0.000 0.439 184 L N 3.294 124.216 121.223 -0.502 0.000 2.289 184 L HA 0.601 4.940 4.340 -0.002 0.000 0.285 184 L C -0.133 176.527 176.870 -0.350 0.000 1.049 184 L CA 0.264 54.671 54.840 -0.721 0.000 0.804 184 L CB 1.351 42.578 42.059 -1.386 0.000 1.195 184 L HN 0.581 nan 8.230 nan 0.000 0.428 185 T N 6.485 120.895 114.554 -0.240 0.000 2.815 185 T HA 0.711 5.060 4.350 -0.002 0.000 0.289 185 T C -0.740 173.909 174.700 -0.084 0.000 1.000 185 T CA -0.246 61.774 62.100 -0.134 0.000 0.958 185 T CB 0.368 69.179 68.868 -0.095 0.000 0.944 185 T HN 0.437 nan 8.240 nan 0.000 0.442 186 L N 1.975 123.163 121.223 -0.059 0.000 2.469 186 L HA 0.592 4.931 4.340 -0.002 0.000 0.256 186 L C 0.347 177.222 176.870 0.009 0.000 1.006 186 L CA -1.243 53.602 54.840 0.009 0.000 0.832 186 L CB 2.290 44.405 42.059 0.094 0.000 1.421 186 L HN 0.619 nan 8.230 nan 0.000 0.410 187 S N -0.337 115.388 115.700 0.042 0.000 2.593 187 S HA 0.130 4.599 4.470 -0.002 0.000 0.269 187 S C 0.862 175.510 174.600 0.080 0.000 1.334 187 S CA -0.221 58.004 58.200 0.041 0.000 1.015 187 S CB 1.257 64.483 63.200 0.042 0.000 0.912 187 S HN 0.796 nan 8.310 nan 0.000 0.541 188 K N 1.417 121.854 120.400 0.062 0.000 2.063 188 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 188 K C 2.126 178.816 176.600 0.149 0.000 1.048 188 K CA 1.484 57.835 56.287 0.106 0.000 0.928 188 K CB -0.915 31.621 32.500 0.061 0.000 0.713 188 K HN 0.775 nan 8.250 nan 0.000 0.442 189 A N 1.496 124.370 122.820 0.090 0.000 1.902 189 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 189 A C 1.817 179.439 177.584 0.063 0.000 1.181 189 A CA 1.949 54.023 52.037 0.062 0.000 0.623 189 A CB -0.570 18.451 19.000 0.034 0.000 0.818 189 A HN 0.436 nan 8.150 nan 0.000 0.443 190 D N -1.935 118.526 120.400 0.101 0.000 2.149 190 D HA -0.119 4.520 4.640 -0.002 0.000 0.201 190 D C 1.649 178.084 176.300 0.225 0.000 0.972 190 D CA 1.266 55.342 54.000 0.127 0.000 0.835 190 D CB -0.306 40.589 40.800 0.159 0.000 0.966 190 D HN 0.582 nan 8.370 nan 0.000 0.476 191 Y N 1.824 122.206 120.300 0.136 0.000 2.274 191 Y HA -0.128 4.420 4.550 -0.002 0.000 0.290 191 Y C 1.725 177.746 175.900 0.201 0.000 1.145 191 Y CA 1.409 59.631 58.100 0.204 0.000 1.203 191 Y CB 0.050 38.543 38.460 0.053 0.000 0.984 191 Y HN -0.068 nan 8.280 nan 0.000 0.533 192 E N -0.472 119.748 120.200 0.033 0.000 2.502 192 E HA -0.048 4.301 4.350 -0.002 0.000 0.194 192 E C 1.447 177.963 176.600 -0.141 0.000 1.062 192 E CA 0.107 56.457 56.400 -0.083 0.000 0.867 192 E CB 0.109 29.815 29.700 0.011 0.000 0.888 192 E HN 0.391 nan 8.360 nan 0.000 0.510 193 K N -0.320 119.929 120.400 -0.251 0.000 2.487 193 K HA 0.070 4.389 4.320 -0.002 0.000 0.192 193 K C -0.298 175.925 176.600 -0.629 0.000 1.027 193 K CA 0.391 56.388 56.287 -0.483 0.000 1.054 193 K CB 0.280 32.374 32.500 -0.678 0.000 0.824 193 K HN 0.160 nan 8.250 nan 0.000 0.510 194 H N -1.820 117.211 119.070 -0.065 0.000 2.928 194 H HA 0.210 4.765 4.556 -0.002 0.000 0.371 194 H C 0.320 175.562 175.328 -0.143 0.000 1.186 194 H CA -0.864 55.097 56.048 -0.145 0.000 1.134 194 H CB 2.198 31.804 29.762 -0.259 0.000 1.824 194 H HN -0.242 nan 8.280 nan 0.000 0.554 195 K N 0.898 121.262 120.400 -0.059 0.000 2.273 195 K HA 0.218 4.537 4.320 -0.002 0.000 0.206 195 K C -0.417 176.124 176.600 -0.099 0.000 1.072 195 K CA 0.459 56.725 56.287 -0.035 0.000 0.953 195 K CB 0.813 33.300 32.500 -0.022 0.000 1.043 195 K HN 0.293 nan 8.250 nan 0.000 0.477 196 V N 2.950 122.706 119.914 -0.263 0.000 2.350 196 V HA 0.255 4.374 4.120 -0.002 0.000 0.276 196 V C -1.166 174.633 176.094 -0.492 0.000 1.028 196 V CA -0.628 61.511 62.300 -0.270 0.000 0.860 196 V CB 0.489 32.211 31.823 -0.169 0.000 0.990 196 V HN 0.124 nan 8.190 nan 0.000 0.453 197 Y N 3.034 123.103 120.300 -0.384 0.000 2.328 197 Y HA 0.736 5.285 4.550 -0.002 0.000 0.337 197 Y C 0.368 176.150 175.900 -0.197 0.000 0.966 197 Y CA -0.482 57.449 58.100 -0.282 0.000 1.136 197 Y CB 1.971 40.165 38.460 -0.444 0.000 1.170 197 Y HN 0.708 nan 8.280 nan 0.000 0.470 198 A N 2.319 125.198 122.820 0.099 0.000 2.398 198 A HA 0.610 4.929 4.320 -0.002 0.000 0.301 198 A C -1.445 176.066 177.584 -0.122 0.000 1.041 198 A CA -0.724 51.306 52.037 -0.011 0.000 0.711 198 A CB 0.834 19.798 19.000 -0.061 0.000 1.240 198 A HN 0.852 nan 8.150 nan 0.000 0.420 199 c N 2.242 120.643 118.600 -0.332 0.000 2.298 199 c HA 0.734 5.303 4.570 -0.002 0.000 0.323 199 c C -0.190 173.670 174.090 -0.383 0.000 1.284 199 c CA -0.266 55.656 56.329 -0.679 0.000 1.577 199 c CB -0.041 41.969 42.510 -0.832 0.000 2.249 199 c HN 0.898 nan 8.230 nan 0.000 0.497 200 E N 4.566 124.560 120.200 -0.342 0.000 2.145 200 E HA 0.517 4.866 4.350 -0.002 0.000 0.262 200 E C -1.266 175.216 176.600 -0.197 0.000 0.883 200 E CA -0.332 55.940 56.400 -0.213 0.000 0.748 200 E CB 1.433 31.045 29.700 -0.147 0.000 1.140 200 E HN 0.665 nan 8.360 nan 0.000 0.417 201 V N 4.388 124.194 119.914 -0.180 0.000 2.350 201 V HA 0.280 4.399 4.120 -0.002 0.000 0.276 201 V C 0.345 176.369 176.094 -0.118 0.000 1.028 201 V CA -0.506 61.692 62.300 -0.170 0.000 0.860 201 V CB 1.179 32.881 31.823 -0.202 0.000 0.990 201 V HN 0.766 nan 8.190 nan 0.000 0.453 202 T N 1.624 116.122 114.554 -0.092 0.000 2.859 202 T HA 0.646 4.995 4.350 -0.002 0.000 0.281 202 T C -0.769 173.930 174.700 -0.001 0.000 1.005 202 T CA -0.588 61.481 62.100 -0.051 0.000 1.025 202 T CB 1.611 70.449 68.868 -0.050 0.000 0.977 202 T HN 0.814 nan 8.240 nan 0.000 0.458 203 H N 2.073 121.075 119.070 -0.115 0.000 3.129 203 H HA 0.152 4.707 4.556 -0.002 0.000 0.342 203 H C 0.351 175.640 175.328 -0.064 0.000 1.092 203 H CA -0.405 55.576 56.048 -0.111 0.000 1.310 203 H CB 2.239 31.903 29.762 -0.163 0.000 1.932 203 H HN 0.889 nan 8.280 nan 0.000 0.507 204 Q N 2.960 122.468 119.800 -0.487 0.000 2.522 204 Q HA -0.084 4.254 4.340 -0.002 0.000 0.216 204 Q C 0.790 176.665 176.000 -0.207 0.000 0.986 204 Q CA 1.843 57.457 55.803 -0.314 0.000 0.901 204 Q CB -0.019 28.536 28.738 -0.306 0.000 0.954 204 Q HN 0.827 nan 8.270 nan 0.000 0.502 205 G N 0.243 108.951 108.800 -0.153 0.000 2.603 205 G HA2 0.129 4.087 3.960 -0.002 0.000 0.214 205 G HA3 0.129 4.087 3.960 -0.002 0.000 0.214 205 G C 0.430 175.384 174.900 0.091 0.000 1.140 205 G CA -0.246 44.911 45.100 0.095 0.000 0.800 205 G HN 0.196 nan 8.290 nan 0.000 0.533 206 L N 1.333 122.602 121.223 0.077 0.000 2.325 206 L HA 0.280 4.619 4.340 -0.002 0.000 0.279 206 L C 1.815 178.685 176.870 -0.001 0.000 1.054 206 L CA -0.426 54.431 54.840 0.029 0.000 0.804 206 L CB 2.030 44.097 42.059 0.013 0.000 1.200 206 L HN 0.152 nan 8.230 nan 0.000 0.436 207 S N 0.016 115.712 115.700 -0.007 0.000 2.387 207 S HA -0.011 4.457 4.470 -0.002 0.000 0.226 207 S C 0.740 175.328 174.600 -0.021 0.000 1.026 207 S CA 0.523 58.715 58.200 -0.014 0.000 0.972 207 S CB -0.161 63.032 63.200 -0.011 0.000 0.814 207 S HN 0.720 nan 8.310 nan 0.000 0.477 208 S N 0.526 116.212 115.700 -0.024 0.000 2.697 208 S HA 0.732 5.201 4.470 -0.002 0.000 0.289 208 S C -3.420 171.158 174.600 -0.036 0.000 1.149 208 S CA -1.761 56.422 58.200 -0.030 0.000 0.850 208 S CB 0.620 63.803 63.200 -0.029 0.000 1.151 208 S HN 0.047 nan 8.310 nan 0.000 0.491 209 P HA 0.253 nan 4.420 nan 0.000 0.266 209 P C -0.732 176.528 177.300 -0.066 0.000 1.195 209 P CA -0.360 62.706 63.100 -0.057 0.000 0.768 209 P CB 0.417 32.081 31.700 -0.060 0.000 0.838 210 V N 2.547 122.411 119.914 -0.084 0.000 2.513 210 V HA 0.588 4.707 4.120 -0.002 0.000 0.299 210 V C -0.596 175.429 176.094 -0.114 0.000 1.035 210 V CA 0.001 62.244 62.300 -0.095 0.000 0.889 210 V CB 1.748 33.507 31.823 -0.107 0.000 0.988 210 V HN 0.493 nan 8.190 nan 0.000 0.440 211 T N 6.495 120.987 114.554 -0.103 0.000 2.856 211 T HA 0.639 4.987 4.350 -0.002 0.000 0.283 211 T C -0.823 173.816 174.700 -0.103 0.000 1.008 211 T CA -0.715 61.319 62.100 -0.111 0.000 0.997 211 T CB 1.466 70.281 68.868 -0.088 0.000 0.992 211 T HN 0.724 nan 8.240 nan 0.000 0.454 212 K N 1.986 122.319 120.400 -0.111 0.000 2.427 212 K HA 0.760 5.079 4.320 -0.002 0.000 0.252 212 K C -0.681 175.904 176.600 -0.024 0.000 0.931 212 K CA -0.711 55.536 56.287 -0.068 0.000 0.793 212 K CB 2.188 34.636 32.500 -0.085 0.000 1.211 212 K HN 0.862 nan 8.250 nan 0.000 0.426 213 S N 0.789 116.513 115.700 0.040 0.000 2.656 213 S HA 0.851 5.320 4.470 -0.002 0.000 0.273 213 S C -0.942 173.771 174.600 0.189 0.000 1.168 213 S CA -0.913 57.322 58.200 0.057 0.000 0.817 213 S CB 1.396 64.580 63.200 -0.026 0.000 1.146 213 S HN 0.500 nan 8.310 nan 0.000 0.475 214 F N -1.276 118.759 119.950 0.142 0.000 2.711 214 F HA 0.728 5.254 4.527 -0.002 0.000 0.313 214 F C -1.615 174.290 175.800 0.175 0.000 1.141 214 F CA -1.087 56.993 58.000 0.133 0.000 0.941 214 F CB 0.876 39.955 39.000 0.133 0.000 1.349 214 F HN 0.500 nan 8.300 nan 0.000 0.464 215 N N 1.657 120.565 118.700 0.346 0.000 2.408 215 N HA 0.276 5.015 4.740 -0.002 0.000 0.280 215 N C -0.896 174.877 175.510 0.437 0.000 1.002 215 N CA -0.669 52.524 53.050 0.238 0.000 0.907 215 N CB 2.134 40.710 38.487 0.148 0.000 1.161 215 N HN 0.703 nan 8.380 nan 0.000 0.488 216 R N 0.810 121.543 120.500 0.389 0.000 2.494 216 R HA 0.021 4.360 4.340 -0.002 0.000 0.291 216 R C 1.034 177.478 176.300 0.239 0.000 0.953 216 R CA 1.505 57.835 56.100 0.383 0.000 1.098 216 R CB -0.172 30.203 30.300 0.126 0.000 0.911 216 R HN 0.879 nan 8.270 nan 0.000 0.407 217 G N 2.857 111.794 108.800 0.228 0.000 2.184 217 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.264 217 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.264 217 G C -0.253 174.714 174.900 0.111 0.000 0.975 217 G CA 0.560 45.742 45.100 0.138 0.000 0.642 217 G HN 0.645 nan 8.290 nan 0.000 0.536 218 E N -0.584 119.700 120.200 0.140 0.000 2.202 218 E HA 0.546 4.895 4.350 -0.002 0.000 0.272 218 E C -0.143 176.520 176.600 0.104 0.000 0.951 218 E CA -0.809 55.657 56.400 0.111 0.000 0.813 218 E CB 1.691 31.461 29.700 0.117 0.000 1.151 218 E HN 0.175 nan 8.360 nan 0.000 0.398 219 C N 2.419 121.761 119.300 0.070 0.000 2.536 219 C HA 0.470 4.929 4.460 -0.002 0.000 0.396 219 C C 0.845 175.881 174.990 0.077 0.000 1.279 219 C CA -0.334 58.717 59.018 0.055 0.000 2.148 219 C CB -0.274 27.481 27.740 0.025 0.000 2.584 219 C HN 0.786 nan 8.230 nan 0.000 0.579 220 A N 2.874 125.742 122.820 0.080 0.000 2.366 220 A HA 0.518 4.837 4.320 -0.002 0.000 0.249 220 A C 1.256 178.894 177.584 0.089 0.000 1.084 220 A CA 0.417 52.508 52.037 0.091 0.000 0.794 220 A CB 0.065 19.119 19.000 0.090 0.000 1.034 220 A HN 1.262 nan 8.150 nan 0.000 0.491 221 A N 1.267 124.141 122.820 0.090 0.000 1.902 221 A HA 0.121 4.440 4.320 -0.002 0.000 0.217 221 A C 2.301 179.952 177.584 0.112 0.000 1.181 221 A CA 2.329 54.427 52.037 0.102 0.000 0.623 221 A CB -1.093 17.951 19.000 0.073 0.000 0.818 221 A HN 1.759 nan 8.150 nan 0.000 0.443 222 A N -0.552 122.318 122.820 0.083 0.000 2.070 222 A HA -0.095 4.223 4.320 -0.002 0.000 0.220 222 A C 1.114 178.755 177.584 0.095 0.000 1.159 222 A CA 1.521 53.604 52.037 0.077 0.000 0.656 222 A CB -0.327 18.705 19.000 0.054 0.000 0.800 222 A HN 0.414 nan 8.150 nan 0.000 0.453 223 D N -1.389 119.067 120.400 0.093 0.000 2.434 223 D HA 0.118 4.757 4.640 -0.002 0.000 0.232 223 D C -0.138 176.212 176.300 0.082 0.000 1.166 223 D CA -0.295 53.750 54.000 0.075 0.000 0.830 223 D CB -0.496 40.331 40.800 0.044 0.000 0.960 223 D HN 0.546 nan 8.370 nan 0.000 0.497 224 Y N 2.277 122.589 120.300 0.020 0.000 2.811 224 Y HA -0.058 4.491 4.550 -0.002 0.000 0.334 224 Y C 0.065 175.974 175.900 0.016 0.000 1.247 224 Y CA 0.363 58.474 58.100 0.018 0.000 1.526 224 Y CB 0.357 38.827 38.460 0.017 0.000 1.284 224 Y HN -0.277 nan 8.280 nan 0.000 0.586 225 K N 5.540 125.435 120.400 -0.843 0.000 2.469 225 K HA 0.231 4.550 4.320 -0.002 0.000 0.254 225 K C -1.180 174.877 176.600 -0.904 0.000 0.939 225 K CA -0.882 55.035 56.287 -0.616 0.000 0.812 225 K CB 1.630 33.978 32.500 -0.255 0.000 1.301 225 K HN 0.737 nan 8.250 nan 0.000 0.433 226 D N 1.585 121.734 120.400 -0.418 0.000 2.400 226 D HA 0.020 4.659 4.640 -0.002 0.000 0.238 226 D C -0.248 175.961 176.300 -0.153 0.000 1.157 226 D CA 0.384 54.275 54.000 -0.182 0.000 0.889 226 D CB 0.814 41.636 40.800 0.036 0.000 1.199 226 D HN 0.255 nan 8.370 nan 0.000 0.436 227 D N 0.989 121.340 120.400 -0.081 0.000 2.357 227 D HA 0.164 4.802 4.640 -0.002 0.000 0.242 227 D C -0.202 176.082 176.300 -0.027 0.000 1.153 227 D CA 0.175 54.144 54.000 -0.052 0.000 0.918 227 D CB 0.671 41.459 40.800 -0.020 0.000 1.181 227 D HN 0.207 nan 8.370 nan 0.000 0.435 228 D N -0.207 120.179 120.400 -0.023 0.000 2.437 228 D HA 0.230 4.869 4.640 -0.002 0.000 0.259 228 D C -0.001 176.296 176.300 -0.004 0.000 1.118 228 D CA -0.520 53.473 54.000 -0.012 0.000 1.017 228 D CB 0.761 41.553 40.800 -0.013 0.000 1.120 228 D HN 0.126 nan 8.370 nan 0.000 0.541 229 D N 0.000 120.399 120.400 -0.001 0.000 6.856 229 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 229 D CA 0.000 54.001 54.000 0.001 0.000 0.868 229 D CB 0.000 40.801 40.800 0.002 0.000 0.688 229 D HN 0.000 nan 8.370 nan 0.000 0.683