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 1n41_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LRKAMEGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFKTLFGR DLVNDMKSEL TGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETSGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLCGGEDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.623 177.584 0.065 0.000 1.274 2 A CA 0.000 52.065 52.037 0.046 0.000 0.836 2 A CB 0.000 19.021 19.000 0.035 0.000 0.831 3 L N 0.887 122.148 121.223 0.064 0.000 2.426 3 L HA 0.581 4.921 4.340 -0.001 0.000 0.271 3 L C 0.586 177.499 176.870 0.072 0.000 1.169 3 L CA 0.117 55.007 54.840 0.083 0.000 0.836 3 L CB 0.466 42.570 42.059 0.075 0.000 1.112 3 L HN 0.721 nan 8.230 nan 0.000 0.465 4 R N 1.302 121.867 120.500 0.107 0.000 2.604 4 R HA 0.576 4.915 4.340 -0.001 0.000 0.281 4 R C -0.512 175.862 176.300 0.123 0.000 1.020 4 R CA -0.450 55.689 56.100 0.064 0.000 0.899 4 R CB 1.948 32.226 30.300 -0.037 0.000 1.205 4 R HN 0.740 nan 8.270 nan 0.000 0.450 5 G N -0.178 108.663 108.800 0.068 0.000 2.557 5 G HA2 0.271 4.231 3.960 -0.001 0.000 0.302 5 G HA3 0.271 4.231 3.960 -0.001 0.000 0.302 5 G C 0.547 175.504 174.900 0.094 0.000 1.311 5 G CA -0.027 45.127 45.100 0.090 0.000 1.030 5 G HN 0.657 nan 8.290 nan 0.000 0.509 6 T N -3.541 111.071 114.554 0.097 0.000 3.001 6 T HA 0.296 4.646 4.350 -0.001 0.000 0.251 6 T C 0.299 175.030 174.700 0.052 0.000 1.040 6 T CA 0.019 62.178 62.100 0.100 0.000 0.985 6 T CB 0.289 69.230 68.868 0.121 0.000 1.011 6 T HN 0.242 nan 8.240 nan 0.000 0.509 7 V N 1.546 121.479 119.914 0.032 0.000 2.495 7 V HA 0.733 4.853 4.120 -0.001 0.000 0.298 7 V C -0.136 175.961 176.094 0.006 0.000 1.031 7 V CA -0.566 61.744 62.300 0.016 0.000 0.871 7 V CB 1.576 33.399 31.823 0.000 0.000 0.988 7 V HN 0.461 nan 8.190 nan 0.000 0.432 8 T N 1.640 116.200 114.554 0.009 0.000 2.838 8 T HA 0.367 4.716 4.350 -0.001 0.000 0.292 8 T C -1.026 173.677 174.700 0.006 0.000 1.113 8 T CA -0.681 61.418 62.100 -0.002 0.000 1.008 8 T CB 1.758 70.621 68.868 -0.008 0.000 1.259 8 T HN 0.673 nan 8.240 nan 0.000 0.520 9 D N 1.574 121.967 120.400 -0.013 0.000 2.472 9 D HA 0.114 4.754 4.640 -0.001 0.000 0.237 9 D C -0.508 175.824 176.300 0.053 0.000 1.141 9 D CA 0.488 54.477 54.000 -0.017 0.000 0.875 9 D CB 0.271 41.046 40.800 -0.043 0.000 1.192 9 D HN 0.404 nan 8.370 nan 0.000 0.450 10 F N 1.425 121.329 119.950 -0.078 0.000 2.420 10 F HA 0.148 4.675 4.527 -0.001 0.000 0.352 10 F C 0.284 176.115 175.800 0.052 0.000 1.108 10 F CA -0.492 57.507 58.000 -0.001 0.000 1.162 10 F CB 0.752 39.771 39.000 0.031 0.000 1.118 10 F HN 0.011 nan 8.300 nan 0.000 0.510 11 S N 3.952 119.278 115.700 -0.624 0.000 2.549 11 S HA 0.427 4.897 4.470 -0.001 0.000 0.279 11 S C 0.618 174.847 174.600 -0.618 0.000 1.321 11 S CA 0.348 58.268 58.200 -0.466 0.000 1.054 11 S CB 0.824 63.815 63.200 -0.349 0.000 0.899 11 S HN 1.351 nan 8.310 nan 0.000 0.497 12 G N 2.219 110.912 108.800 -0.179 0.000 2.182 12 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.248 12 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.248 12 G C -0.166 174.866 174.900 0.219 0.000 1.042 12 G CA -0.320 44.760 45.100 -0.034 0.000 0.775 12 G HN 0.655 nan 8.290 nan 0.000 0.501 13 F N 1.433 121.483 119.950 0.166 0.000 2.543 13 F HA 0.519 5.045 4.527 -0.001 0.000 0.375 13 F C 0.134 176.035 175.800 0.168 0.000 1.075 13 F CA -0.847 57.340 58.000 0.311 0.000 1.225 13 F CB 1.119 40.268 39.000 0.248 0.000 1.099 13 F HN 0.075 nan 8.300 nan 0.000 0.561 14 D N 4.819 124.887 120.400 -0.553 0.000 2.375 14 D HA 0.248 4.887 4.640 -0.001 0.000 0.259 14 D C 1.047 176.879 176.300 -0.780 0.000 1.235 14 D CA 0.053 53.716 54.000 -0.562 0.000 0.924 14 D CB 1.079 41.764 40.800 -0.191 0.000 1.143 14 D HN 0.717 nan 8.370 nan 0.000 0.529 15 G N 2.858 110.981 108.800 -1.129 0.000 2.513 15 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.219 15 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.219 15 G C 1.534 176.320 174.900 -0.190 0.000 1.160 15 G CA 0.548 45.303 45.100 -0.573 0.000 0.767 15 G HN 0.447 nan 8.290 nan 0.000 0.571 16 R N 0.360 120.761 120.500 -0.166 0.000 2.081 16 R HA 0.002 4.341 4.340 -0.001 0.000 0.235 16 R C 3.080 179.356 176.300 -0.040 0.000 1.131 16 R CA 1.148 57.199 56.100 -0.082 0.000 0.960 16 R CB -0.394 29.849 30.300 -0.095 0.000 0.856 16 R HN 0.378 nan 8.270 nan 0.000 0.436 17 A N 1.447 124.224 122.820 -0.072 0.000 1.877 17 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 17 A C 1.613 179.204 177.584 0.012 0.000 1.186 17 A CA 1.801 53.824 52.037 -0.025 0.000 0.620 17 A CB -0.435 18.543 19.000 -0.038 0.000 0.822 17 A HN 0.172 nan 8.150 nan 0.000 0.443 18 D N 0.048 120.439 120.400 -0.015 0.000 2.123 18 D HA -0.082 4.558 4.640 -0.001 0.000 0.196 18 D C 2.231 178.602 176.300 0.119 0.000 0.992 18 D CA 1.555 55.578 54.000 0.039 0.000 0.833 18 D CB -0.438 40.400 40.800 0.062 0.000 0.954 18 D HN 0.421 nan 8.370 nan 0.000 0.455 19 A N 1.002 123.925 122.820 0.171 0.000 1.933 19 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 19 A C 2.052 179.890 177.584 0.423 0.000 1.175 19 A CA 1.531 53.790 52.037 0.370 0.000 0.628 19 A CB -0.504 18.718 19.000 0.370 0.000 0.814 19 A HN 0.246 nan 8.150 nan 0.000 0.444 20 E N -0.362 120.008 120.200 0.282 0.000 2.106 20 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 20 E C 1.952 178.645 176.600 0.155 0.000 0.984 20 E CA 1.174 57.730 56.400 0.259 0.000 0.806 20 E CB -0.290 29.517 29.700 0.177 0.000 0.750 20 E HN 0.409 nan 8.360 nan 0.000 0.458 21 V N 1.673 121.660 119.914 0.121 0.000 2.343 21 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 21 V C 2.299 178.445 176.094 0.087 0.000 1.051 21 V CA 1.486 63.832 62.300 0.078 0.000 1.036 21 V CB -0.429 31.424 31.823 0.050 0.000 0.654 21 V HN 0.270 nan 8.190 nan 0.000 0.451 22 L N -0.450 120.853 121.223 0.134 0.000 2.093 22 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 22 L C 2.739 179.713 176.870 0.173 0.000 1.085 22 L CA 1.469 56.383 54.840 0.123 0.000 0.755 22 L CB -0.580 41.532 42.059 0.089 0.000 0.904 22 L HN 0.274 nan 8.230 nan 0.000 0.435 23 R N 1.120 121.766 120.500 0.244 0.000 2.073 23 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 23 R C 2.121 178.387 176.300 -0.057 0.000 1.134 23 R CA 1.665 57.778 56.100 0.022 0.000 0.952 23 R CB -0.296 29.720 30.300 -0.475 0.000 0.850 23 R HN 0.187 nan 8.270 nan 0.000 0.433 24 K N -0.373 120.010 120.400 -0.028 0.000 2.209 24 K HA -0.012 4.308 4.320 -0.001 0.000 0.204 24 K C 1.779 178.375 176.600 -0.006 0.000 1.048 24 K CA 1.174 57.446 56.287 -0.025 0.000 0.940 24 K CB -0.066 32.433 32.500 -0.002 0.000 0.729 24 K HN 0.280 nan 8.250 nan 0.000 0.451 25 A N 0.326 123.155 122.820 0.015 0.000 2.167 25 A HA 0.000 4.320 4.320 -0.001 0.000 0.214 25 A C 1.803 179.397 177.584 0.015 0.000 1.151 25 A CA 0.960 53.008 52.037 0.017 0.000 0.735 25 A CB -0.131 18.886 19.000 0.028 0.000 0.802 25 A HN 0.177 nan 8.150 nan 0.000 0.467 26 M N -0.520 119.088 119.600 0.013 0.000 2.470 26 M HA 0.107 4.586 4.480 -0.001 0.000 0.262 26 M C 0.463 176.759 176.300 -0.007 0.000 1.211 26 M CA -0.011 55.297 55.300 0.012 0.000 1.125 26 M CB 0.200 32.820 32.600 0.033 0.000 1.480 26 M HN 0.517 nan 8.290 nan 0.000 0.541 27 E N 1.388 121.569 120.200 -0.032 0.000 2.442 27 E HA 0.385 4.735 4.350 -0.001 0.000 0.260 27 E C 0.647 177.229 176.600 -0.030 0.000 1.148 27 E CA 0.102 56.472 56.400 -0.050 0.000 0.976 27 E CB 0.205 29.855 29.700 -0.085 0.000 0.967 27 E HN 0.270 nan 8.360 nan 0.000 0.454 28 G N 0.356 109.139 108.800 -0.028 0.000 2.806 28 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.236 28 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.236 28 G C -0.654 174.239 174.900 -0.012 0.000 1.387 28 G CA -0.283 44.806 45.100 -0.019 0.000 0.884 28 G HN 0.444 nan 8.290 nan 0.000 0.560 29 L N 1.935 123.152 121.223 -0.009 0.000 2.410 29 L HA 0.565 4.904 4.340 -0.001 0.000 0.273 29 L C 1.388 178.255 176.870 -0.006 0.000 1.152 29 L CA 2.026 56.862 54.840 -0.006 0.000 0.855 29 L CB 0.189 42.244 42.059 -0.006 0.000 1.129 29 L HN 2.443 nan 8.230 nan 0.000 0.463 30 G N 2.371 111.169 108.800 -0.003 0.000 2.592 30 G HA2 0.049 4.008 3.960 -0.001 0.000 0.684 30 G HA3 0.049 4.008 3.960 -0.001 0.000 0.684 30 G C -0.739 174.162 174.900 0.002 0.000 1.291 30 G CA -0.598 44.500 45.100 -0.003 0.000 0.891 30 G HN 0.662 nan 8.290 nan 0.000 0.544 31 T N 0.307 114.863 114.554 0.003 0.000 3.032 31 T HA 0.495 4.844 4.350 -0.001 0.000 0.312 31 T C -1.257 173.447 174.700 0.008 0.000 1.078 31 T CA -0.368 61.740 62.100 0.013 0.000 1.028 31 T CB 1.946 70.831 68.868 0.028 0.000 1.091 31 T HN 0.760 nan 8.240 nan 0.000 0.457 32 D N 2.186 122.594 120.400 0.013 0.000 2.522 32 D HA 0.267 4.906 4.640 -0.001 0.000 0.218 32 D C 0.968 177.280 176.300 0.021 0.000 1.149 32 D CA -0.440 53.564 54.000 0.007 0.000 0.981 32 D CB 0.733 41.538 40.800 0.008 0.000 1.041 32 D HN 0.408 nan 8.370 nan 0.000 0.518 33 E N 1.089 121.290 120.200 0.002 0.000 2.085 33 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 33 E C 1.323 177.932 176.600 0.015 0.000 0.994 33 E CA 1.047 57.455 56.400 0.014 0.000 0.801 33 E CB 0.153 29.733 29.700 -0.199 0.000 0.743 33 E HN 0.480 nan 8.360 nan 0.000 0.453 34 D N -0.230 120.148 120.400 -0.036 0.000 2.104 34 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 34 D C 2.007 178.321 176.300 0.023 0.000 0.994 34 D CA 1.323 55.312 54.000 -0.017 0.000 0.830 34 D CB -0.274 40.508 40.800 -0.029 0.000 0.959 34 D HN 0.087 nan 8.370 nan 0.000 0.452 35 S N 0.071 115.784 115.700 0.021 0.000 2.370 35 S HA -0.131 4.339 4.470 -0.001 0.000 0.226 35 S C 2.202 176.823 174.600 0.036 0.000 1.033 35 S CA 0.724 58.938 58.200 0.023 0.000 1.011 35 S CB -0.198 63.013 63.200 0.020 0.000 0.852 35 S HN 0.183 nan 8.310 nan 0.000 0.457 36 I N 1.681 122.289 120.570 0.063 0.000 2.202 36 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 36 I C 2.352 178.518 176.117 0.083 0.000 1.091 36 I CA 1.248 62.589 61.300 0.068 0.000 1.368 36 I CB -0.558 37.502 38.000 0.100 0.000 1.058 36 I HN 0.385 nan 8.210 nan 0.000 0.410 37 L N -0.628 120.702 121.223 0.179 0.000 2.093 37 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 37 L C 1.807 178.721 176.870 0.073 0.000 1.085 37 L CA 1.842 56.792 54.840 0.184 0.000 0.755 37 L CB -1.473 40.796 42.059 0.349 0.000 0.904 37 L HN 0.144 nan 8.230 nan 0.000 0.435 38 N N -0.164 118.565 118.700 0.049 0.000 2.223 38 N HA -0.146 4.594 4.740 -0.001 0.000 0.185 38 N C 1.948 177.448 175.510 -0.015 0.000 1.016 38 N CA 1.352 54.412 53.050 0.016 0.000 0.863 38 N CB -0.135 38.359 38.487 0.011 0.000 0.983 38 N HN 0.458 nan 8.380 nan 0.000 0.429 39 L N 0.645 121.854 121.223 -0.023 0.000 2.084 39 L HA 0.011 4.351 4.340 -0.001 0.000 0.202 39 L C 1.844 178.670 176.870 -0.073 0.000 1.074 39 L CA 0.739 55.539 54.840 -0.066 0.000 0.757 39 L CB -0.047 41.983 42.059 -0.048 0.000 0.918 39 L HN 0.153 nan 8.230 nan 0.000 0.444 40 L N -0.337 120.855 121.223 -0.051 0.000 2.191 40 L HA -0.162 4.178 4.340 -0.001 0.000 0.212 40 L C 2.440 179.270 176.870 -0.067 0.000 1.103 40 L CA 1.638 56.438 54.840 -0.067 0.000 0.769 40 L CB -0.879 41.130 42.059 -0.082 0.000 0.908 40 L HN 0.486 nan 8.230 nan 0.000 0.438 41 T N -3.720 110.807 114.554 -0.045 0.000 3.113 41 T HA 0.146 4.496 4.350 -0.001 0.000 0.256 41 T C 1.238 175.923 174.700 -0.026 0.000 1.131 41 T CA 0.563 62.642 62.100 -0.035 0.000 1.074 41 T CB 0.160 69.019 68.868 -0.014 0.000 0.944 41 T HN 0.255 nan 8.240 nan 0.000 0.516 42 A N 0.956 123.750 122.820 -0.043 0.000 2.500 42 A HA 0.495 4.815 4.320 -0.001 0.000 0.267 42 A C 0.510 178.065 177.584 -0.050 0.000 1.290 42 A CA -0.705 51.315 52.037 -0.029 0.000 0.928 42 A CB 0.180 19.149 19.000 -0.053 0.000 1.066 42 A HN 0.227 nan 8.150 nan 0.000 0.516 43 R N 0.407 120.867 120.500 -0.067 0.000 2.686 43 R HA 0.449 4.788 4.340 -0.001 0.000 0.283 43 R C -0.016 176.229 176.300 -0.091 0.000 0.978 43 R CA -0.106 55.940 56.100 -0.090 0.000 0.897 43 R CB 1.714 31.938 30.300 -0.127 0.000 1.192 43 R HN 0.403 nan 8.270 nan 0.000 0.457 44 S N 0.574 116.207 115.700 -0.113 0.000 2.617 44 S HA 0.025 4.495 4.470 -0.001 0.000 0.259 44 S C 1.079 175.608 174.600 -0.119 0.000 1.301 44 S CA -0.438 57.703 58.200 -0.099 0.000 0.984 44 S CB 0.890 64.031 63.200 -0.097 0.000 0.954 44 S HN 0.696 nan 8.310 nan 0.000 0.572 45 N N 0.840 119.483 118.700 -0.095 0.000 2.166 45 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 45 N C 1.826 177.280 175.510 -0.093 0.000 1.019 45 N CA 1.430 54.424 53.050 -0.094 0.000 0.856 45 N CB -0.740 37.700 38.487 -0.077 0.000 0.993 45 N HN 0.777 nan 8.380 nan 0.000 0.426 46 A N 0.941 123.704 122.820 -0.095 0.000 1.930 46 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 46 A C 2.164 179.670 177.584 -0.131 0.000 1.175 46 A CA 1.162 53.146 52.037 -0.088 0.000 0.627 46 A CB -0.508 18.445 19.000 -0.077 0.000 0.815 46 A HN 0.483 nan 8.150 nan 0.000 0.443 47 Q N -0.721 118.928 119.800 -0.252 0.000 2.172 47 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 47 Q C 2.261 178.162 176.000 -0.166 0.000 0.964 47 Q CA 1.135 56.659 55.803 -0.465 0.000 0.855 47 Q CB -0.140 28.041 28.738 -0.929 0.000 0.918 47 Q HN 0.623 nan 8.270 nan 0.000 0.444 48 R N 0.343 120.774 120.500 -0.115 0.000 2.096 48 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 48 R C 2.223 178.515 176.300 -0.013 0.000 1.127 48 R CA 0.985 57.055 56.100 -0.050 0.000 0.968 48 R CB -0.059 30.190 30.300 -0.084 0.000 0.861 48 R HN 0.261 nan 8.270 nan 0.000 0.440 49 Q N 0.796 120.583 119.800 -0.022 0.000 2.119 49 Q HA -0.162 4.178 4.340 -0.001 0.000 0.201 49 Q C 1.970 178.000 176.000 0.051 0.000 0.972 49 Q CA 1.457 57.261 55.803 0.001 0.000 0.847 49 Q CB -0.139 28.594 28.738 -0.009 0.000 0.903 49 Q HN 0.518 nan 8.270 nan 0.000 0.433 50 Q N -0.034 119.821 119.800 0.092 0.000 2.123 50 Q HA -0.013 4.327 4.340 -0.001 0.000 0.199 50 Q C 2.212 178.333 176.000 0.202 0.000 0.966 50 Q CA 0.655 56.562 55.803 0.172 0.000 0.845 50 Q CB 0.014 28.930 28.738 0.297 0.000 0.907 50 Q HN 0.372 nan 8.270 nan 0.000 0.439 51 I N 0.522 121.232 120.570 0.234 0.000 2.226 51 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 51 I C 2.368 178.579 176.117 0.158 0.000 1.100 51 I CA 0.912 62.335 61.300 0.205 0.000 1.374 51 I CB -0.365 37.743 38.000 0.180 0.000 1.057 51 I HN 0.148 nan 8.210 nan 0.000 0.413 52 A N 0.284 123.159 122.820 0.091 0.000 1.972 52 A HA -0.261 4.059 4.320 -0.001 0.000 0.219 52 A C 2.255 179.923 177.584 0.140 0.000 1.169 52 A CA 1.960 54.040 52.037 0.071 0.000 0.635 52 A CB -0.534 18.470 19.000 0.007 0.000 0.810 52 A HN 0.485 nan 8.150 nan 0.000 0.446 53 E N -0.418 119.849 120.200 0.112 0.000 2.072 53 E HA -0.167 4.183 4.350 -0.001 0.000 0.190 53 E C 1.884 178.540 176.600 0.093 0.000 0.982 53 E CA 1.133 57.589 56.400 0.093 0.000 0.803 53 E CB -0.042 29.700 29.700 0.070 0.000 0.755 53 E HN 0.488 nan 8.360 nan 0.000 0.453 54 E N 0.064 120.324 120.200 0.100 0.000 2.106 54 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 54 E C 1.836 178.465 176.600 0.047 0.000 0.984 54 E CA 0.667 57.093 56.400 0.044 0.000 0.806 54 E CB -0.397 29.325 29.700 0.037 0.000 0.750 54 E HN 0.321 nan 8.360 nan 0.000 0.458 55 F N 2.051 122.015 119.950 0.025 0.000 2.095 55 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 55 F C 2.452 178.310 175.800 0.097 0.000 1.104 55 F CA 1.905 59.982 58.000 0.128 0.000 1.232 55 F CB 0.035 39.135 39.000 0.167 0.000 0.987 55 F HN -0.090 nan 8.300 nan 0.000 0.475 56 K N -0.861 119.694 120.400 0.258 0.000 2.148 56 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 56 K C 1.877 178.471 176.600 -0.009 0.000 1.050 56 K CA 1.709 58.078 56.287 0.138 0.000 0.942 56 K CB -0.202 32.383 32.500 0.142 0.000 0.724 56 K HN 0.227 nan 8.250 nan 0.000 0.446 57 T N 1.346 115.866 114.554 -0.056 0.000 2.812 57 T HA -0.037 4.313 4.350 -0.001 0.000 0.264 57 T C 1.691 176.251 174.700 -0.233 0.000 1.042 57 T CA 1.034 63.068 62.100 -0.109 0.000 1.140 57 T CB -0.025 68.789 68.868 -0.089 0.000 0.870 57 T HN 0.134 nan 8.240 nan 0.000 0.445 58 L N -0.533 120.425 121.223 -0.440 0.000 2.072 58 L HA 0.067 4.407 4.340 -0.001 0.000 0.205 58 L C 1.659 178.019 176.870 -0.850 0.000 1.079 58 L CA 1.321 55.682 54.840 -0.798 0.000 0.752 58 L CB -0.247 40.986 42.059 -1.376 0.000 0.906 58 L HN 0.268 nan 8.230 nan 0.000 0.436 59 F N -1.138 118.672 119.950 -0.234 0.000 2.706 59 F HA 0.371 4.898 4.527 -0.001 0.000 0.308 59 F C 1.640 177.348 175.800 -0.153 0.000 1.095 59 F CA 0.048 57.902 58.000 -0.245 0.000 1.244 59 F CB -0.359 38.368 39.000 -0.455 0.000 1.063 59 F HN 0.054 nan 8.300 nan 0.000 0.582 60 G N 1.580 110.386 108.800 0.011 0.000 2.225 60 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.267 60 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.267 60 G C 0.268 175.216 174.900 0.080 0.000 1.024 60 G CA 0.000 45.122 45.100 0.037 0.000 0.784 60 G HN 0.393 nan 8.290 nan 0.000 0.507 61 R N -0.288 120.289 120.500 0.127 0.000 2.803 61 R HA 0.447 4.787 4.340 -0.001 0.000 0.276 61 R C -1.100 175.406 176.300 0.343 0.000 0.978 61 R CA -0.975 55.247 56.100 0.204 0.000 0.939 61 R CB 1.437 31.861 30.300 0.207 0.000 1.179 61 R HN 0.182 nan 8.270 nan 0.000 0.472 62 D N 2.859 123.414 120.400 0.257 0.000 2.347 62 D HA 0.006 4.646 4.640 -0.001 0.000 0.235 62 D C 0.878 177.265 176.300 0.145 0.000 1.149 62 D CA -0.265 53.852 54.000 0.193 0.000 0.850 62 D CB 1.395 42.253 40.800 0.097 0.000 1.061 62 D HN 0.277 nan 8.370 nan 0.000 0.487 63 L N 5.481 126.711 121.223 0.010 0.000 1.990 63 L HA -0.221 4.118 4.340 -0.001 0.000 0.213 63 L C 2.029 178.746 176.870 -0.254 0.000 1.072 63 L CA 1.820 56.383 54.840 -0.463 0.000 0.755 63 L CB -0.601 41.055 42.059 -0.671 0.000 0.889 63 L HN 0.393 nan 8.230 nan 0.000 0.432 64 V N 0.377 120.204 119.914 -0.146 0.000 2.287 64 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 64 V C 2.453 178.504 176.094 -0.072 0.000 1.053 64 V CA 2.044 64.276 62.300 -0.112 0.000 1.027 64 V CB -0.981 30.792 31.823 -0.084 0.000 0.646 64 V HN 0.538 nan 8.190 nan 0.000 0.447 65 N N 0.236 118.917 118.700 -0.030 0.000 2.149 65 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 65 N C 1.567 177.075 175.510 -0.003 0.000 1.019 65 N CA 1.711 54.758 53.050 -0.005 0.000 0.857 65 N CB -0.437 38.063 38.487 0.023 0.000 0.997 65 N HN 0.485 nan 8.380 nan 0.000 0.426 66 D N 0.642 121.042 120.400 0.001 0.000 2.117 66 D HA -0.045 4.594 4.640 -0.001 0.000 0.197 66 D C 2.008 178.295 176.300 -0.021 0.000 0.987 66 D CA 0.781 54.790 54.000 0.014 0.000 0.829 66 D CB -0.137 40.701 40.800 0.063 0.000 0.961 66 D HN 0.286 nan 8.370 nan 0.000 0.460 67 M N -0.027 119.533 119.600 -0.067 0.000 2.296 67 M HA -0.073 4.407 4.480 -0.001 0.000 0.265 67 M C 1.854 178.126 176.300 -0.046 0.000 1.064 67 M CA 0.983 56.242 55.300 -0.069 0.000 1.109 67 M CB -0.036 32.492 32.600 -0.120 0.000 1.396 67 M HN -0.099 nan 8.290 nan 0.000 0.430 68 K N -0.297 120.077 120.400 -0.043 0.000 2.283 68 K HA -0.031 4.289 4.320 -0.001 0.000 0.202 68 K C 1.957 178.550 176.600 -0.012 0.000 1.048 68 K CA 1.073 57.342 56.287 -0.030 0.000 0.948 68 K CB 0.036 32.521 32.500 -0.025 0.000 0.742 68 K HN 0.203 nan 8.250 nan 0.000 0.458 69 S N 0.747 116.444 115.700 -0.005 0.000 2.406 69 S HA -0.015 4.455 4.470 -0.001 0.000 0.224 69 S C 1.561 176.166 174.600 0.009 0.000 1.030 69 S CA 0.655 58.858 58.200 0.004 0.000 0.958 69 S CB 0.126 63.332 63.200 0.010 0.000 0.811 69 S HN 0.245 nan 8.310 nan 0.000 0.489 70 E N 0.962 121.168 120.200 0.011 0.000 2.122 70 E HA 0.135 4.484 4.350 -0.001 0.000 0.190 70 E C 0.599 177.224 176.600 0.042 0.000 0.977 70 E CA 0.406 56.820 56.400 0.023 0.000 0.820 70 E CB -0.056 29.658 29.700 0.024 0.000 0.770 70 E HN 0.439 nan 8.360 nan 0.000 0.462 71 L N -0.070 121.180 121.223 0.046 0.000 2.387 71 L HA 0.423 4.763 4.340 -0.001 0.000 0.266 71 L C 0.518 177.423 176.870 0.058 0.000 1.059 71 L CA -0.346 54.549 54.840 0.091 0.000 0.801 71 L CB 1.569 43.683 42.059 0.093 0.000 1.223 71 L HN -0.137 nan 8.230 nan 0.000 0.456 72 T N -0.651 113.954 114.554 0.086 0.000 2.843 72 T HA 0.635 4.985 4.350 -0.001 0.000 0.302 72 T C -0.130 174.594 174.700 0.041 0.000 1.232 72 T CA 0.506 62.629 62.100 0.039 0.000 1.009 72 T CB 1.523 70.404 68.868 0.022 0.000 1.254 72 T HN 1.116 nan 8.240 nan 0.000 0.504 73 G N 2.629 111.424 108.800 -0.008 0.000 2.552 73 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.265 73 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.265 73 G C 0.663 175.514 174.900 -0.081 0.000 1.234 73 G CA 0.774 45.847 45.100 -0.045 0.000 0.944 73 G HN 0.919 nan 8.290 nan 0.000 0.568 74 K N -0.833 119.459 120.400 -0.180 0.000 2.057 74 K HA 0.039 4.359 4.320 -0.001 0.000 0.207 74 K C 2.363 178.898 176.600 -0.110 0.000 1.049 74 K CA 1.768 57.837 56.287 -0.363 0.000 0.931 74 K CB -0.155 31.731 32.500 -1.024 0.000 0.714 74 K HN 0.331 nan 8.250 nan 0.000 0.440 75 F N 3.029 122.930 119.950 -0.081 0.000 2.126 75 F HA -0.260 4.267 4.527 -0.001 0.000 0.299 75 F C 2.326 178.147 175.800 0.034 0.000 1.096 75 F CA 2.076 60.131 58.000 0.091 0.000 1.255 75 F CB -0.313 38.727 39.000 0.066 0.000 0.997 75 F HN 0.129 nan 8.300 nan 0.000 0.479 76 E N 0.407 120.592 120.200 -0.025 0.000 2.077 76 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 76 E C 2.033 178.546 176.600 -0.144 0.000 0.989 76 E CA 1.889 58.215 56.400 -0.123 0.000 0.800 76 E CB -0.616 29.064 29.700 -0.033 0.000 0.746 76 E HN 0.413 nan 8.360 nan 0.000 0.452 77 K N -0.206 120.139 120.400 -0.092 0.000 2.147 77 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 77 K C 2.114 178.684 176.600 -0.051 0.000 1.049 77 K CA 1.124 57.370 56.287 -0.068 0.000 0.936 77 K CB -0.234 32.227 32.500 -0.064 0.000 0.722 77 K HN 0.169 nan 8.250 nan 0.000 0.446 78 L N 1.398 122.596 121.223 -0.041 0.000 2.027 78 L HA -0.146 4.194 4.340 -0.001 0.000 0.206 78 L C 1.876 178.643 176.870 -0.172 0.000 1.074 78 L CA 1.552 56.372 54.840 -0.033 0.000 0.745 78 L CB -0.337 41.762 42.059 0.067 0.000 0.898 78 L HN 0.060 nan 8.230 nan 0.000 0.433 79 I N -0.730 119.653 120.570 -0.312 0.000 2.208 79 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 79 I C 2.577 178.557 176.117 -0.230 0.000 1.097 79 I CA 1.222 62.324 61.300 -0.330 0.000 1.363 79 I CB -1.367 36.362 38.000 -0.452 0.000 1.051 79 I HN 0.119 nan 8.210 nan 0.000 0.413 80 V N 1.318 121.118 119.914 -0.189 0.000 2.407 80 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 80 V C 2.776 178.765 176.094 -0.175 0.000 1.055 80 V CA 1.633 63.839 62.300 -0.157 0.000 1.049 80 V CB -1.099 30.657 31.823 -0.111 0.000 0.662 80 V HN 0.452 nan 8.190 nan 0.000 0.455 81 A N -0.522 122.205 122.820 -0.155 0.000 1.968 81 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 81 A C 2.074 179.429 177.584 -0.383 0.000 1.169 81 A CA 1.330 53.235 52.037 -0.219 0.000 0.638 81 A CB -0.433 18.512 19.000 -0.091 0.000 0.812 81 A HN 0.410 nan 8.150 nan 0.000 0.446 82 L N -0.952 120.107 121.223 -0.275 0.000 2.201 82 L HA -0.003 4.336 4.340 -0.001 0.000 0.212 82 L C 2.129 178.868 176.870 -0.218 0.000 1.105 82 L CA 1.374 56.064 54.840 -0.250 0.000 0.775 82 L CB -0.458 41.483 42.059 -0.196 0.000 0.913 82 L HN 0.286 nan 8.230 nan 0.000 0.440 83 M N -1.356 118.122 119.600 -0.203 0.000 2.541 83 M HA 0.037 4.517 4.480 -0.001 0.000 0.252 83 M C 0.713 176.918 176.300 -0.158 0.000 1.125 83 M CA 0.137 55.338 55.300 -0.165 0.000 1.091 83 M CB -0.670 31.837 32.600 -0.155 0.000 1.420 83 M HN -0.086 nan 8.290 nan 0.000 0.486 84 K N 2.136 122.415 120.400 -0.202 0.000 2.412 84 K HA 0.147 4.467 4.320 -0.001 0.000 0.281 84 K C -2.395 174.141 176.600 -0.108 0.000 1.027 84 K CA -1.556 54.631 56.287 -0.166 0.000 0.989 84 K CB 0.245 32.634 32.500 -0.185 0.000 0.935 84 K HN -0.070 nan 8.250 nan 0.000 0.475 85 P HA 0.017 nan 4.420 nan 0.000 0.265 85 P C 0.047 177.359 177.300 0.021 0.000 1.193 85 P CA 0.180 63.267 63.100 -0.022 0.000 0.765 85 P CB 0.866 32.561 31.700 -0.008 0.000 0.823 86 S N 3.353 119.060 115.700 0.011 0.000 2.380 86 S HA -0.253 4.217 4.470 -0.001 0.000 0.229 86 S C 1.673 176.333 174.600 0.100 0.000 1.043 86 S CA 1.697 59.929 58.200 0.052 0.000 1.038 86 S CB -0.566 62.650 63.200 0.027 0.000 0.872 86 S HN 0.610 nan 8.310 nan 0.000 0.456 87 R N 1.017 121.560 120.500 0.071 0.000 2.293 87 R HA 0.044 4.383 4.340 -0.001 0.000 0.219 87 R C 1.359 177.721 176.300 0.103 0.000 1.091 87 R CA 1.171 57.317 56.100 0.077 0.000 1.004 87 R CB -0.397 29.932 30.300 0.049 0.000 0.865 87 R HN 0.378 nan 8.270 nan 0.000 0.469 88 L N -1.409 119.888 121.223 0.122 0.000 2.781 88 L HA 0.188 4.527 4.340 -0.001 0.000 0.245 88 L C 1.609 178.633 176.870 0.258 0.000 1.118 88 L CA -0.329 54.602 54.840 0.152 0.000 0.918 88 L CB -0.178 41.935 42.059 0.090 0.000 1.246 88 L HN -0.032 nan 8.230 nan 0.000 0.526 89 Y N 1.987 122.352 120.300 0.109 0.000 2.128 89 Y HA -0.279 4.271 4.550 -0.001 0.000 0.284 89 Y C 2.162 178.211 175.900 0.248 0.000 1.154 89 Y CA 1.748 59.940 58.100 0.154 0.000 1.149 89 Y CB -0.055 38.458 38.460 0.088 0.000 0.976 89 Y HN 0.190 nan 8.280 nan 0.000 0.505 90 D N -0.303 120.171 120.400 0.123 0.000 2.144 90 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 90 D C 2.262 178.629 176.300 0.113 0.000 0.984 90 D CA 1.407 55.430 54.000 0.038 0.000 0.834 90 D CB -0.531 40.325 40.800 0.093 0.000 0.955 90 D HN 0.450 nan 8.370 nan 0.000 0.465 91 A N 0.045 122.998 122.820 0.222 0.000 1.898 91 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 91 A C 2.176 179.991 177.584 0.385 0.000 1.181 91 A CA 1.180 53.433 52.037 0.359 0.000 0.620 91 A CB -0.993 18.241 19.000 0.390 0.000 0.819 91 A HN 0.339 nan 8.150 nan 0.000 0.442 92 Y N 0.836 121.273 120.300 0.228 0.000 2.097 92 Y HA -0.224 4.325 4.550 -0.001 0.000 0.282 92 Y C 2.361 178.381 175.900 0.201 0.000 1.152 92 Y CA 2.270 60.530 58.100 0.266 0.000 1.136 92 Y CB -0.138 38.490 38.460 0.280 0.000 0.975 92 Y HN 0.309 nan 8.280 nan 0.000 0.498 93 E N 0.545 120.797 120.200 0.087 0.000 2.058 93 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 93 E C 2.377 178.964 176.600 -0.022 0.000 0.997 93 E CA 1.616 57.993 56.400 -0.038 0.000 0.801 93 E CB -0.639 28.972 29.700 -0.149 0.000 0.746 93 E HN 0.568 nan 8.360 nan 0.000 0.450 94 L N 0.703 121.939 121.223 0.021 0.000 2.046 94 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 94 L C 2.566 179.444 176.870 0.013 0.000 1.077 94 L CA 1.251 56.111 54.840 0.032 0.000 0.747 94 L CB -0.453 41.649 42.059 0.071 0.000 0.896 94 L HN 0.069 nan 8.230 nan 0.000 0.432 95 K N -0.391 119.995 120.400 -0.023 0.000 2.063 95 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 95 K C 2.047 178.377 176.600 -0.450 0.000 1.048 95 K CA 1.590 57.687 56.287 -0.317 0.000 0.928 95 K CB -0.254 31.646 32.500 -0.999 0.000 0.713 95 K HN 0.352 nan 8.250 nan 0.000 0.442 96 H N -1.077 117.819 119.070 -0.291 0.000 2.556 96 H HA 0.191 4.746 4.556 -0.001 0.000 0.268 96 H C 1.202 176.462 175.328 -0.115 0.000 0.996 96 H CA 0.926 56.825 56.048 -0.250 0.000 1.157 96 H CB 0.382 29.920 29.762 -0.374 0.000 1.355 96 H HN 0.338 nan 8.280 nan 0.000 0.597 97 A N 0.202 123.019 122.820 -0.006 0.000 2.115 97 A HA 0.132 4.452 4.320 -0.001 0.000 0.211 97 A C 2.245 179.826 177.584 -0.005 0.000 1.169 97 A CA 0.031 52.077 52.037 0.014 0.000 0.787 97 A CB 0.011 19.015 19.000 0.008 0.000 0.858 97 A HN 0.215 nan 8.150 nan 0.000 0.474 98 L N -0.742 120.459 121.223 -0.036 0.000 2.316 98 L HA 0.131 4.470 4.340 -0.001 0.000 0.207 98 L C 0.700 177.541 176.870 -0.049 0.000 1.070 98 L CA 0.205 55.024 54.840 -0.034 0.000 0.820 98 L CB -0.154 41.885 42.059 -0.033 0.000 0.992 98 L HN 0.120 nan 8.230 nan 0.000 0.466 99 K N 0.781 121.127 120.400 -0.091 0.000 2.414 99 K HA 0.333 4.652 4.320 -0.001 0.000 0.272 99 K C 0.541 177.115 176.600 -0.043 0.000 0.993 99 K CA 0.707 56.940 56.287 -0.091 0.000 0.964 99 K CB 0.387 32.789 32.500 -0.164 0.000 0.925 99 K HN 0.191 nan 8.250 nan 0.000 0.487 100 G N 0.542 109.321 108.800 -0.035 0.000 2.725 100 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.220 100 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.220 100 G C -0.891 174.001 174.900 -0.014 0.000 1.357 100 G CA -0.484 44.605 45.100 -0.018 0.000 0.866 100 G HN 0.773 nan 8.290 nan 0.000 0.548 101 A N 0.265 123.080 122.820 -0.009 0.000 2.302 101 A HA 0.975 5.295 4.320 -0.001 0.000 0.295 101 A C 1.286 178.867 177.584 -0.005 0.000 1.235 101 A CA 1.717 53.749 52.037 -0.007 0.000 0.876 101 A CB 0.130 19.126 19.000 -0.007 0.000 1.133 101 A HN 2.883 nan 8.150 nan 0.000 0.533 102 G N 1.012 109.809 108.800 -0.005 0.000 2.225 102 G HA2 0.560 4.520 3.960 -0.001 0.000 0.203 102 G HA3 0.560 4.520 3.960 -0.001 0.000 0.203 102 G C -0.320 174.580 174.900 0.001 0.000 1.335 102 G CA 0.361 45.459 45.100 -0.003 0.000 1.183 102 G HN 2.663 nan 8.290 nan 0.000 0.488 103 T N -2.441 112.117 114.554 0.006 0.000 3.633 103 T HA 0.353 4.702 4.350 -0.001 0.000 0.441 103 T C -1.879 172.831 174.700 0.017 0.000 1.224 103 T CA 0.075 62.183 62.100 0.013 0.000 1.054 103 T CB 1.098 69.980 68.868 0.023 0.000 1.388 103 T HN 1.045 nan 8.240 nan 0.000 0.430 104 D N 1.654 122.067 120.400 0.022 0.000 2.435 104 D HA 0.271 4.910 4.640 -0.001 0.000 0.230 104 D C 1.108 177.425 176.300 0.029 0.000 1.215 104 D CA -0.311 53.702 54.000 0.020 0.000 0.947 104 D CB 0.801 41.616 40.800 0.024 0.000 1.048 104 D HN 0.639 nan 8.370 nan 0.000 0.512 105 E N 1.846 122.064 120.200 0.030 0.000 2.268 105 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 105 E C 1.839 178.486 176.600 0.078 0.000 0.995 105 E CA 0.872 57.316 56.400 0.072 0.000 0.836 105 E CB 0.143 29.835 29.700 -0.014 0.000 0.763 105 E HN 0.556 nan 8.360 nan 0.000 0.491 106 K N 0.253 120.672 120.400 0.032 0.000 2.283 106 K HA -0.063 4.257 4.320 -0.001 0.000 0.202 106 K C 1.744 178.374 176.600 0.049 0.000 1.048 106 K CA 1.096 57.409 56.287 0.043 0.000 0.948 106 K CB 0.024 32.534 32.500 0.017 0.000 0.742 106 K HN -0.040 nan 8.250 nan 0.000 0.458 107 V N 1.869 121.794 119.914 0.019 0.000 2.346 107 V HA -0.151 3.969 4.120 -0.001 0.000 0.244 107 V C 2.358 178.472 176.094 0.034 0.000 1.037 107 V CA 1.192 63.488 62.300 -0.006 0.000 1.029 107 V CB -0.428 31.363 31.823 -0.054 0.000 0.663 107 V HN 0.265 nan 8.190 nan 0.000 0.454 108 L N -0.111 121.146 121.223 0.056 0.000 2.012 108 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 108 L C 2.672 179.587 176.870 0.075 0.000 1.073 108 L CA 2.137 57.010 54.840 0.056 0.000 0.748 108 L CB -1.064 41.043 42.059 0.081 0.000 0.891 108 L HN 0.352 nan 8.230 nan 0.000 0.431 109 T N -1.091 113.549 114.554 0.143 0.000 2.708 109 T HA -0.251 4.098 4.350 -0.001 0.000 0.266 109 T C 1.775 176.563 174.700 0.147 0.000 1.037 109 T CA 1.614 63.809 62.100 0.158 0.000 1.146 109 T CB -0.182 68.814 68.868 0.214 0.000 0.865 109 T HN 0.388 nan 8.240 nan 0.000 0.435 110 E N 0.475 120.781 120.200 0.177 0.000 2.058 110 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 110 E C 2.138 178.866 176.600 0.214 0.000 0.997 110 E CA 1.155 57.709 56.400 0.258 0.000 0.801 110 E CB -0.184 29.614 29.700 0.164 0.000 0.746 110 E HN 0.506 nan 8.360 nan 0.000 0.450 111 I N 0.627 121.268 120.570 0.117 0.000 2.235 111 I HA -0.211 3.959 4.170 -0.001 0.000 0.241 111 I C 2.437 178.596 176.117 0.070 0.000 1.085 111 I CA 0.731 62.084 61.300 0.089 0.000 1.378 111 I CB -0.177 37.852 38.000 0.048 0.000 1.076 111 I HN 0.146 nan 8.210 nan 0.000 0.415 112 I N 0.984 121.577 120.570 0.039 0.000 2.454 112 I HA -0.239 3.931 4.170 -0.001 0.000 0.254 112 I C 2.581 178.703 176.117 0.007 0.000 1.156 112 I CA 1.153 62.458 61.300 0.008 0.000 1.433 112 I CB -0.406 37.575 38.000 -0.031 0.000 1.082 112 I HN 0.202 nan 8.210 nan 0.000 0.432 113 A N 0.340 123.169 122.820 0.015 0.000 1.984 113 A HA -0.078 4.242 4.320 -0.001 0.000 0.214 113 A C 2.383 179.955 177.584 -0.021 0.000 1.173 113 A CA 1.206 53.225 52.037 -0.030 0.000 0.673 113 A CB -0.346 18.596 19.000 -0.095 0.000 0.830 113 A HN 0.456 nan 8.150 nan 0.000 0.453 114 S N -1.091 114.645 115.700 0.060 0.000 2.503 114 S HA 0.210 4.680 4.470 -0.001 0.000 0.217 114 S C 0.792 175.456 174.600 0.107 0.000 0.999 114 S CA -0.251 58.023 58.200 0.124 0.000 0.914 114 S CB -0.040 63.341 63.200 0.301 0.000 0.782 114 S HN 0.279 nan 8.310 nan 0.000 0.520 115 R N 3.457 124.006 120.500 0.081 0.000 2.357 115 R HA 0.440 4.780 4.340 -0.001 0.000 0.296 115 R C 0.577 176.908 176.300 0.051 0.000 1.052 115 R CA -0.008 56.135 56.100 0.071 0.000 0.988 115 R CB 0.674 31.012 30.300 0.064 0.000 1.025 115 R HN 0.490 nan 8.270 nan 0.000 0.469 116 T N 0.249 114.834 114.554 0.052 0.000 2.813 116 T HA 0.157 4.506 4.350 -0.001 0.000 0.297 116 T C -1.649 173.070 174.700 0.031 0.000 1.036 116 T CA -1.347 60.776 62.100 0.040 0.000 1.044 116 T CB 0.688 69.581 68.868 0.041 0.000 0.993 116 T HN 0.296 nan 8.240 nan 0.000 0.535 117 P HA -0.058 nan 4.420 nan 0.000 0.216 117 P C 1.288 178.600 177.300 0.019 0.000 1.150 117 P CA 0.990 64.100 63.100 0.016 0.000 0.837 117 P CB 0.036 31.742 31.700 0.011 0.000 0.786 118 E N -0.125 120.089 120.200 0.023 0.000 2.077 118 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 118 E C 1.928 178.547 176.600 0.032 0.000 0.989 118 E CA 1.242 57.657 56.400 0.026 0.000 0.800 118 E CB -0.796 28.920 29.700 0.026 0.000 0.746 118 E HN 0.422 nan 8.360 nan 0.000 0.452 119 E N 0.271 120.494 120.200 0.039 0.000 2.106 119 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 119 E C 2.078 178.705 176.600 0.045 0.000 0.984 119 E CA 0.720 57.149 56.400 0.048 0.000 0.806 119 E CB -0.146 29.588 29.700 0.057 0.000 0.750 119 E HN 0.225 nan 8.360 nan 0.000 0.458 120 L N 0.524 121.768 121.223 0.035 0.000 2.131 120 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 120 L C 2.568 179.453 176.870 0.024 0.000 1.092 120 L CA 1.000 55.856 54.840 0.025 0.000 0.759 120 L CB -0.326 41.739 42.059 0.011 0.000 0.903 120 L HN 0.066 nan 8.230 nan 0.000 0.435 121 R N -0.111 120.403 120.500 0.024 0.000 2.092 121 R HA -0.086 4.253 4.340 -0.001 0.000 0.231 121 R C 2.444 178.765 176.300 0.035 0.000 1.119 121 R CA 1.235 57.349 56.100 0.023 0.000 0.970 121 R CB -0.333 29.979 30.300 0.020 0.000 0.864 121 R HN 0.335 nan 8.270 nan 0.000 0.440 122 A N 1.093 123.938 122.820 0.042 0.000 1.930 122 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 122 A C 2.095 179.720 177.584 0.069 0.000 1.175 122 A CA 1.064 53.131 52.037 0.051 0.000 0.627 122 A CB -0.377 18.654 19.000 0.051 0.000 0.815 122 A HN 0.166 nan 8.150 nan 0.000 0.443 123 I N -0.610 120.004 120.570 0.073 0.000 2.252 123 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 123 I C 2.437 178.624 176.117 0.116 0.000 1.102 123 I CA 1.541 62.902 61.300 0.100 0.000 1.385 123 I CB -0.264 37.786 38.000 0.083 0.000 1.064 123 I HN 0.281 nan 8.210 nan 0.000 0.414 124 K N 0.380 120.821 120.400 0.068 0.000 2.097 124 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 124 K C 2.170 178.832 176.600 0.105 0.000 1.049 124 K CA 1.406 57.728 56.287 0.058 0.000 0.933 124 K CB -0.142 32.366 32.500 0.014 0.000 0.717 124 K HN 0.381 nan 8.250 nan 0.000 0.442 125 Q N 0.089 119.939 119.800 0.084 0.000 1.993 125 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 125 Q C 2.295 178.351 176.000 0.093 0.000 0.984 125 Q CA 1.559 57.407 55.803 0.076 0.000 0.837 125 Q CB -0.242 28.527 28.738 0.052 0.000 0.902 125 Q HN 0.357 nan 8.270 nan 0.000 0.423 126 A N 0.329 123.207 122.820 0.097 0.000 1.917 126 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 126 A C 1.947 179.588 177.584 0.096 0.000 1.182 126 A CA 1.665 53.749 52.037 0.078 0.000 0.633 126 A CB -1.037 18.017 19.000 0.090 0.000 0.819 126 A HN 0.532 nan 8.150 nan 0.000 0.448 127 Y N 0.327 120.668 120.300 0.070 0.000 2.128 127 Y HA -0.226 4.324 4.550 -0.001 0.000 0.284 127 Y C 2.393 178.361 175.900 0.114 0.000 1.154 127 Y CA 2.326 60.518 58.100 0.154 0.000 1.149 127 Y CB -0.330 38.227 38.460 0.161 0.000 0.976 127 Y HN 0.501 nan 8.280 nan 0.000 0.505 128 E N -0.030 120.362 120.200 0.320 0.000 2.051 128 E HA -0.281 4.068 4.350 -0.001 0.000 0.192 128 E C 2.268 178.900 176.600 0.053 0.000 0.991 128 E CA 1.497 58.019 56.400 0.203 0.000 0.799 128 E CB -0.229 29.561 29.700 0.150 0.000 0.748 128 E HN 0.789 nan 8.360 nan 0.000 0.449 129 E N 0.337 120.543 120.200 0.009 0.000 2.058 129 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 129 E C 1.826 178.347 176.600 -0.131 0.000 0.997 129 E CA 1.158 57.532 56.400 -0.043 0.000 0.801 129 E CB -0.170 29.507 29.700 -0.037 0.000 0.746 129 E HN 0.162 nan 8.360 nan 0.000 0.450 130 E N 0.071 120.111 120.200 -0.266 0.000 2.072 130 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 130 E C 1.572 177.781 176.600 -0.651 0.000 0.982 130 E CA 1.097 57.169 56.400 -0.548 0.000 0.803 130 E CB -0.107 29.052 29.700 -0.901 0.000 0.755 130 E HN 0.517 nan 8.360 nan 0.000 0.453 131 Y N -0.767 119.412 120.300 -0.202 0.000 2.467 131 Y HA 0.333 4.883 4.550 -0.001 0.000 0.250 131 Y C 1.385 177.218 175.900 -0.111 0.000 1.155 131 Y CA 0.182 58.149 58.100 -0.222 0.000 1.249 131 Y CB 0.576 38.751 38.460 -0.475 0.000 1.146 131 Y HN 0.076 nan 8.280 nan 0.000 0.524 132 G N 1.501 110.321 108.800 0.033 0.000 2.249 132 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.273 132 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.273 132 G C 0.013 174.970 174.900 0.094 0.000 1.036 132 G CA 0.595 45.727 45.100 0.053 0.000 0.824 132 G HN 0.546 nan 8.290 nan 0.000 0.504 133 S N -1.394 114.404 115.700 0.163 0.000 2.579 133 S HA 0.640 5.109 4.470 -0.001 0.000 0.272 133 S C -0.636 174.133 174.600 0.281 0.000 1.141 133 S CA -0.728 57.589 58.200 0.195 0.000 0.843 133 S CB 2.050 65.371 63.200 0.202 0.000 1.122 133 S HN 0.499 nan 8.310 nan 0.000 0.468 134 N N 1.069 119.865 118.700 0.159 0.000 2.458 134 N HA 0.100 4.839 4.740 -0.001 0.000 0.270 134 N C 0.851 176.344 175.510 -0.028 0.000 1.102 134 N CA -0.447 52.654 53.050 0.085 0.000 0.967 134 N CB 1.143 39.648 38.487 0.031 0.000 1.078 134 N HN 0.710 nan 8.380 nan 0.000 0.471 135 L N 4.949 126.038 121.223 -0.224 0.000 2.013 135 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 135 L C 2.195 178.878 176.870 -0.312 0.000 1.073 135 L CA 1.950 56.425 54.840 -0.608 0.000 0.753 135 L CB -0.696 40.968 42.059 -0.659 0.000 0.890 135 L HN 0.760 nan 8.230 nan 0.000 0.432 136 E N -0.855 119.236 120.200 -0.181 0.000 2.058 136 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 136 E C 1.704 178.244 176.600 -0.099 0.000 0.997 136 E CA 1.640 57.964 56.400 -0.126 0.000 0.801 136 E CB -0.083 29.566 29.700 -0.084 0.000 0.746 136 E HN 0.580 nan 8.360 nan 0.000 0.450 137 D N 0.702 121.059 120.400 -0.072 0.000 2.144 137 D HA -0.145 4.494 4.640 -0.001 0.000 0.199 137 D C 1.454 177.727 176.300 -0.044 0.000 0.984 137 D CA 1.050 55.024 54.000 -0.044 0.000 0.834 137 D CB -0.295 40.496 40.800 -0.015 0.000 0.955 137 D HN 0.255 nan 8.370 nan 0.000 0.465 138 D N -0.206 120.158 120.400 -0.059 0.000 2.183 138 D HA -0.058 4.582 4.640 -0.001 0.000 0.203 138 D C 2.215 178.476 176.300 -0.065 0.000 0.969 138 D CA 0.258 54.232 54.000 -0.044 0.000 0.842 138 D CB -0.037 40.752 40.800 -0.018 0.000 0.957 138 D HN 0.090 nan 8.370 nan 0.000 0.484 139 V N 0.684 120.536 119.914 -0.103 0.000 2.379 139 V HA -0.161 3.958 4.120 -0.001 0.000 0.245 139 V C 2.618 178.669 176.094 -0.072 0.000 1.044 139 V CA 0.850 63.092 62.300 -0.097 0.000 1.036 139 V CB -0.227 31.515 31.823 -0.135 0.000 0.664 139 V HN 0.044 nan 8.190 nan 0.000 0.453 140 V N 0.983 120.854 119.914 -0.071 0.000 2.407 140 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 140 V C 2.583 178.655 176.094 -0.037 0.000 1.055 140 V CA 2.140 64.406 62.300 -0.056 0.000 1.049 140 V CB -1.274 30.517 31.823 -0.053 0.000 0.662 140 V HN 0.618 nan 8.190 nan 0.000 0.455 141 G N -0.843 107.938 108.800 -0.031 0.000 2.443 141 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.219 141 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.219 141 G C 0.965 175.857 174.900 -0.013 0.000 1.131 141 G CA 0.767 45.855 45.100 -0.020 0.000 0.775 141 G HN 0.514 nan 8.290 nan 0.000 0.547 142 D N -0.208 120.185 120.400 -0.010 0.000 2.402 142 D HA 0.183 4.823 4.640 -0.001 0.000 0.216 142 D C 0.957 177.276 176.300 0.031 0.000 1.128 142 D CA 0.380 54.383 54.000 0.005 0.000 0.833 142 D CB 0.739 41.541 40.800 0.003 0.000 0.971 142 D HN 0.414 nan 8.370 nan 0.000 0.503 143 T N -2.674 111.899 114.554 0.031 0.000 2.841 143 T HA 0.726 5.076 4.350 -0.001 0.000 0.296 143 T C -0.333 174.396 174.700 0.048 0.000 1.166 143 T CA -0.723 61.427 62.100 0.084 0.000 1.007 143 T CB 2.383 71.327 68.868 0.127 0.000 1.253 143 T HN -0.062 nan 8.240 nan 0.000 0.511 144 S N -0.776 114.971 115.700 0.080 0.000 2.656 144 S HA 0.898 5.367 4.470 -0.001 0.000 0.273 144 S C 0.593 175.211 174.600 0.031 0.000 1.168 144 S CA -0.004 58.209 58.200 0.022 0.000 0.817 144 S CB 0.938 64.138 63.200 -0.001 0.000 1.146 144 S HN 2.639 nan 8.310 nan 0.000 0.475 145 G N 0.588 109.356 108.800 -0.053 0.000 2.601 145 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.252 145 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.252 145 G C 0.134 174.953 174.900 -0.135 0.000 1.294 145 G CA 0.512 45.544 45.100 -0.112 0.000 0.912 145 G HN 1.128 nan 8.290 nan 0.000 0.574 146 Y N -0.731 119.593 120.300 0.040 0.000 2.421 146 Y HA 0.025 4.575 4.550 -0.001 0.000 0.292 146 Y C 2.580 178.519 175.900 0.065 0.000 1.136 146 Y CA 2.040 60.160 58.100 0.035 0.000 1.255 146 Y CB -0.244 38.228 38.460 0.020 0.000 0.991 146 Y HN 0.579 nan 8.280 nan 0.000 0.552 147 Y N 1.285 121.639 120.300 0.090 0.000 2.145 147 Y HA -0.322 4.227 4.550 -0.001 0.000 0.286 147 Y C 2.588 178.499 175.900 0.017 0.000 1.145 147 Y CA 2.062 60.187 58.100 0.042 0.000 1.148 147 Y CB -0.717 37.752 38.460 0.015 0.000 0.981 147 Y HN 0.187 nan 8.280 nan 0.000 0.507 148 Q N 0.343 120.110 119.800 -0.056 0.000 2.061 148 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 148 Q C 2.303 178.215 176.000 -0.146 0.000 0.984 148 Q CA 2.048 57.753 55.803 -0.164 0.000 0.846 148 Q CB -0.185 28.514 28.738 -0.066 0.000 0.902 148 Q HN 0.518 nan 8.270 nan 0.000 0.421 149 R N -0.289 120.167 120.500 -0.073 0.000 2.073 149 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 149 R C 2.393 178.675 176.300 -0.029 0.000 1.134 149 R CA 1.632 57.709 56.100 -0.039 0.000 0.952 149 R CB -0.395 29.908 30.300 0.006 0.000 0.850 149 R HN 0.308 nan 8.270 nan 0.000 0.433 150 M N 1.103 120.696 119.600 -0.012 0.000 2.080 150 M HA -0.146 4.334 4.480 -0.001 0.000 0.260 150 M C 1.899 178.141 176.300 -0.098 0.000 1.068 150 M CA 1.677 56.961 55.300 -0.027 0.000 1.109 150 M CB -0.332 32.270 32.600 0.004 0.000 1.342 150 M HN 0.108 nan 8.290 nan 0.000 0.405 151 L N -1.376 119.722 121.223 -0.208 0.000 2.046 151 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 151 L C 2.256 179.042 176.870 -0.141 0.000 1.077 151 L CA 0.958 55.665 54.840 -0.223 0.000 0.747 151 L CB -0.773 41.067 42.059 -0.365 0.000 0.896 151 L HN 0.166 nan 8.230 nan 0.000 0.432 152 V N -0.877 118.965 119.914 -0.121 0.000 2.343 152 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 152 V C 2.427 178.486 176.094 -0.058 0.000 1.051 152 V CA 1.343 63.592 62.300 -0.085 0.000 1.036 152 V CB -0.158 31.621 31.823 -0.073 0.000 0.654 152 V HN 0.186 nan 8.190 nan 0.000 0.451 153 V N -0.083 119.804 119.914 -0.045 0.000 2.332 153 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 153 V C 2.287 178.365 176.094 -0.027 0.000 1.055 153 V CA 2.142 64.427 62.300 -0.025 0.000 1.038 153 V CB -0.482 31.337 31.823 -0.006 0.000 0.651 153 V HN 0.458 nan 8.190 nan 0.000 0.450 154 L N -0.937 120.264 121.223 -0.037 0.000 2.093 154 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 154 L C 2.263 179.113 176.870 -0.034 0.000 1.085 154 L CA 1.307 56.128 54.840 -0.032 0.000 0.755 154 L CB -0.490 41.546 42.059 -0.039 0.000 0.904 154 L HN 0.292 nan 8.230 nan 0.000 0.435 155 L N -0.263 120.930 121.223 -0.050 0.000 2.549 155 L HA -0.152 4.188 4.340 -0.001 0.000 0.229 155 L C 2.401 179.249 176.870 -0.037 0.000 1.158 155 L CA 0.329 55.138 54.840 -0.051 0.000 0.842 155 L CB -0.331 41.683 42.059 -0.075 0.000 0.952 155 L HN 0.380 nan 8.230 nan 0.000 0.452 156 Q N -0.001 119.781 119.800 -0.030 0.000 2.378 156 Q HA 0.065 4.404 4.340 -0.001 0.000 0.205 156 Q C 1.502 177.494 176.000 -0.014 0.000 0.954 156 Q CA 0.755 56.545 55.803 -0.021 0.000 0.901 156 Q CB -0.051 28.676 28.738 -0.019 0.000 0.981 156 Q HN 0.389 nan 8.270 nan 0.000 0.483 157 A N 1.837 124.649 122.820 -0.012 0.000 2.783 157 A HA -0.193 4.126 4.320 -0.001 0.000 0.292 157 A C 0.135 177.716 177.584 -0.004 0.000 1.495 157 A CA 0.870 52.904 52.037 -0.005 0.000 0.787 157 A CB -2.043 16.956 19.000 -0.001 0.000 1.017 157 A HN 0.405 nan 8.150 nan 0.000 0.516 158 N N -0.367 118.328 118.700 -0.007 0.000 2.467 158 N HA 0.098 4.838 4.740 -0.001 0.000 0.278 158 N C 0.235 175.739 175.510 -0.009 0.000 1.306 158 N CA -0.145 52.900 53.050 -0.008 0.000 0.905 158 N CB 0.450 38.932 38.487 -0.009 0.000 1.236 158 N HN 0.751 nan 8.380 nan 0.000 0.509 159 R N 1.135 121.631 120.500 -0.007 0.000 2.623 159 R HA 0.004 4.343 4.340 -0.001 0.000 0.271 159 R C -0.477 175.815 176.300 -0.014 0.000 1.043 159 R CA -0.075 56.020 56.100 -0.008 0.000 1.083 159 R CB 0.496 30.795 30.300 -0.002 0.000 0.974 159 R HN 0.046 nan 8.270 nan 0.000 0.436 160 D N 5.092 125.478 120.400 -0.024 0.000 2.449 160 D HA 0.054 4.693 4.640 -0.001 0.000 0.236 160 D C -2.008 174.278 176.300 -0.024 0.000 1.149 160 D CA -0.635 53.345 54.000 -0.034 0.000 0.878 160 D CB 0.597 41.360 40.800 -0.061 0.000 1.198 160 D HN 0.425 nan 8.370 nan 0.000 0.446 161 P HA 0.159 nan 4.420 nan 0.000 0.281 161 P C -0.753 176.539 177.300 -0.014 0.000 1.249 161 P CA -0.589 62.503 63.100 -0.013 0.000 0.810 161 P CB 0.802 32.495 31.700 -0.011 0.000 1.008 162 D N 1.122 121.518 120.400 -0.006 0.000 2.371 162 D HA 0.245 4.885 4.640 -0.001 0.000 0.256 162 D C 1.011 177.309 176.300 -0.003 0.000 1.193 162 D CA 0.633 54.632 54.000 -0.002 0.000 0.881 162 D CB 0.282 41.084 40.800 0.003 0.000 1.143 162 D HN 0.391 nan 8.370 nan 0.000 0.473 163 T N -1.631 112.921 114.554 -0.004 0.000 2.604 163 T HA 0.745 5.094 4.350 -0.001 0.000 0.267 163 T C -0.051 174.651 174.700 0.003 0.000 0.923 163 T CA -1.020 61.077 62.100 -0.004 0.000 1.077 163 T CB 0.611 69.471 68.868 -0.013 0.000 1.392 163 T HN 0.249 nan 8.240 nan 0.000 0.531 164 A N 0.788 123.609 122.820 0.002 0.000 2.462 164 A HA 0.514 4.833 4.320 -0.001 0.000 0.243 164 A C 0.396 177.990 177.584 0.017 0.000 1.076 164 A CA -0.566 51.475 52.037 0.007 0.000 0.773 164 A CB -0.669 18.334 19.000 0.004 0.000 1.010 164 A HN 0.663 nan 8.150 nan 0.000 0.493 165 I N 2.432 123.018 120.570 0.026 0.000 2.496 165 I HA 0.099 4.268 4.170 -0.001 0.000 0.285 165 I C 0.242 176.387 176.117 0.047 0.000 1.080 165 I CA -0.025 61.307 61.300 0.053 0.000 1.404 165 I CB 0.862 38.884 38.000 0.038 0.000 1.403 165 I HN 0.597 nan 8.210 nan 0.000 0.539 166 D N 6.099 126.542 120.400 0.072 0.000 2.443 166 D HA 0.102 4.741 4.640 -0.001 0.000 0.221 166 D C 0.757 177.097 176.300 0.067 0.000 1.097 166 D CA -0.301 53.730 54.000 0.052 0.000 0.865 166 D CB 0.925 41.746 40.800 0.034 0.000 1.034 166 D HN 0.340 nan 8.370 nan 0.000 0.511 167 D N 2.910 123.333 120.400 0.037 0.000 2.158 167 D HA -0.190 4.450 4.640 -0.001 0.000 0.197 167 D C 1.639 177.959 176.300 0.032 0.000 0.995 167 D CA 1.125 55.141 54.000 0.026 0.000 0.846 167 D CB 0.191 40.998 40.800 0.012 0.000 0.941 167 D HN 0.568 nan 8.370 nan 0.000 0.456 168 A N 0.731 123.572 122.820 0.034 0.000 1.929 168 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 168 A C 2.156 179.771 177.584 0.052 0.000 1.176 168 A CA 1.592 53.650 52.037 0.034 0.000 0.628 168 A CB -0.473 18.541 19.000 0.025 0.000 0.816 168 A HN 0.146 nan 8.150 nan 0.000 0.444 169 Q N -0.076 119.770 119.800 0.076 0.000 2.230 169 Q HA -0.051 4.289 4.340 -0.001 0.000 0.202 169 Q C 1.653 177.777 176.000 0.206 0.000 0.963 169 Q CA 1.861 57.734 55.803 0.116 0.000 0.866 169 Q CB -0.479 28.309 28.738 0.084 0.000 0.931 169 Q HN 0.316 nan 8.270 nan 0.000 0.452 170 V N 0.776 120.787 119.914 0.161 0.000 2.358 170 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 170 V C 1.979 178.079 176.094 0.009 0.000 1.047 170 V CA 2.193 64.494 62.300 0.002 0.000 1.035 170 V CB -0.503 31.271 31.823 -0.082 0.000 0.658 170 V HN 0.443 nan 8.190 nan 0.000 0.452 171 E N -0.164 120.053 120.200 0.028 0.000 2.072 171 E HA -0.228 4.121 4.350 -0.001 0.000 0.191 171 E C 2.133 178.762 176.600 0.049 0.000 0.985 171 E CA 1.148 57.566 56.400 0.029 0.000 0.801 171 E CB -0.222 29.492 29.700 0.024 0.000 0.750 171 E HN 0.352 nan 8.360 nan 0.000 0.452 172 L N 1.768 123.025 121.223 0.056 0.000 1.994 172 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 172 L C 1.595 178.503 176.870 0.063 0.000 1.071 172 L CA 1.941 56.816 54.840 0.057 0.000 0.745 172 L CB -0.387 41.702 42.059 0.050 0.000 0.892 172 L HN -0.018 nan 8.230 nan 0.000 0.431 173 D N -0.586 119.860 120.400 0.076 0.000 2.144 173 D HA -0.126 4.514 4.640 -0.001 0.000 0.199 173 D C 2.176 178.506 176.300 0.050 0.000 0.984 173 D CA 1.402 55.441 54.000 0.064 0.000 0.834 173 D CB -0.138 40.739 40.800 0.128 0.000 0.955 173 D HN 0.467 nan 8.370 nan 0.000 0.465 174 A N 0.534 123.399 122.820 0.076 0.000 1.898 174 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 174 A C 2.156 179.871 177.584 0.218 0.000 1.181 174 A CA 1.792 53.922 52.037 0.154 0.000 0.620 174 A CB -0.614 18.461 19.000 0.125 0.000 0.819 174 A HN 0.162 nan 8.150 nan 0.000 0.442 175 Q N -0.074 119.822 119.800 0.159 0.000 2.119 175 Q HA 0.021 4.361 4.340 -0.001 0.000 0.201 175 Q C 1.954 178.073 176.000 0.198 0.000 0.972 175 Q CA 1.981 57.910 55.803 0.210 0.000 0.847 175 Q CB -0.572 28.252 28.738 0.143 0.000 0.903 175 Q HN 0.538 nan 8.270 nan 0.000 0.433 176 A N 0.163 123.044 122.820 0.102 0.000 1.902 176 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 176 A C 2.074 179.648 177.584 -0.016 0.000 1.181 176 A CA 1.372 53.431 52.037 0.036 0.000 0.623 176 A CB -0.703 18.293 19.000 -0.007 0.000 0.818 176 A HN 0.454 nan 8.150 nan 0.000 0.443 177 L N -2.094 119.093 121.223 -0.061 0.000 2.056 177 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 177 L C 2.483 179.431 176.870 0.130 0.000 1.078 177 L CA 1.290 55.959 54.840 -0.285 0.000 0.749 177 L CB -0.593 41.207 42.059 -0.433 0.000 0.901 177 L HN 0.432 nan 8.230 nan 0.000 0.433 178 F N 1.249 121.344 119.950 0.242 0.000 2.069 178 F HA -0.277 4.249 4.527 -0.001 0.000 0.298 178 F C 2.642 178.558 175.800 0.193 0.000 1.113 178 F CA 1.732 59.938 58.000 0.344 0.000 1.214 178 F CB -0.558 38.580 39.000 0.230 0.000 0.978 178 F HN 0.093 nan 8.300 nan 0.000 0.474 179 Q N -0.608 119.272 119.800 0.134 0.000 2.170 179 Q HA -0.113 4.226 4.340 -0.001 0.000 0.203 179 Q C 2.270 178.293 176.000 0.037 0.000 0.976 179 Q CA 1.311 57.111 55.803 -0.006 0.000 0.858 179 Q CB -0.407 28.346 28.738 0.025 0.000 0.907 179 Q HN 0.485 nan 8.270 nan 0.000 0.433 180 A N 0.022 122.892 122.820 0.084 0.000 2.119 180 A HA 0.082 4.401 4.320 -0.001 0.000 0.216 180 A C 1.597 179.366 177.584 0.309 0.000 1.152 180 A CA 1.268 53.396 52.037 0.152 0.000 0.708 180 A CB -0.127 18.924 19.000 0.085 0.000 0.805 180 A HN 0.431 nan 8.150 nan 0.000 0.460 181 G N -1.282 107.720 108.800 0.336 0.000 2.463 181 G HA2 0.198 4.158 3.960 -0.001 0.000 0.211 181 G HA3 0.198 4.158 3.960 -0.001 0.000 0.211 181 G C 0.991 175.967 174.900 0.126 0.000 1.881 181 G CA 0.434 45.706 45.100 0.286 0.000 0.722 181 G HN 0.154 nan 8.290 nan 0.000 0.709 182 E N 0.824 121.117 120.200 0.155 0.000 2.097 182 E HA -0.080 4.270 4.350 -0.001 0.000 0.196 182 E C 2.359 178.923 176.600 -0.059 0.000 1.000 182 E CA 0.808 57.245 56.400 0.062 0.000 0.804 182 E CB -0.292 29.540 29.700 0.221 0.000 0.740 182 E HN 0.377 nan 8.360 nan 0.000 0.454 183 L N 0.229 121.332 121.223 -0.200 0.000 2.591 183 L HA 0.108 4.448 4.340 -0.001 0.000 0.228 183 L C 1.105 177.940 176.870 -0.057 0.000 1.133 183 L CA 0.092 54.806 54.840 -0.210 0.000 0.880 183 L CB 0.010 41.833 42.059 -0.395 0.000 1.033 183 L HN -0.112 nan 8.230 nan 0.000 0.450 184 K N 0.112 120.517 120.400 0.009 0.000 2.221 184 K HA 0.117 4.437 4.320 -0.001 0.000 0.258 184 K C -1.197 175.491 176.600 0.146 0.000 0.944 184 K CA -0.830 55.500 56.287 0.072 0.000 0.823 184 K CB 1.431 33.967 32.500 0.060 0.000 1.113 184 K HN -0.093 nan 8.250 nan 0.000 0.431 185 W N 5.420 126.704 121.300 -0.026 0.000 2.546 185 W HA 0.351 5.010 4.660 -0.001 0.000 0.323 185 W C 0.283 176.789 176.519 -0.022 0.000 1.272 185 W CA 1.205 58.536 57.345 -0.023 0.000 1.404 185 W CB -0.558 28.891 29.460 -0.017 0.000 1.411 185 W HN 0.923 nan 8.180 nan 0.000 0.480 186 G N 3.498 112.227 108.800 -0.119 0.000 2.512 186 G HA2 0.046 4.005 3.960 -0.001 0.000 0.210 186 G HA3 0.046 4.005 3.960 -0.001 0.000 0.210 186 G C -0.731 174.100 174.900 -0.114 0.000 1.295 186 G CA -0.370 44.587 45.100 -0.238 0.000 0.934 186 G HN 0.739 nan 8.290 nan 0.000 0.554 187 T N 0.175 114.651 114.554 -0.129 0.000 2.982 187 T HA 0.513 4.863 4.350 -0.001 0.000 0.321 187 T C -1.597 173.050 174.700 -0.090 0.000 1.229 187 T CA -0.325 61.714 62.100 -0.102 0.000 1.044 187 T CB 2.138 70.884 68.868 -0.203 0.000 1.184 187 T HN 0.714 nan 8.240 nan 0.000 0.477 188 D N 1.729 122.135 120.400 0.009 0.000 2.518 188 D HA 0.255 4.894 4.640 -0.001 0.000 0.230 188 D C 0.798 177.118 176.300 0.033 0.000 1.138 188 D CA -0.318 53.690 54.000 0.014 0.000 0.964 188 D CB 0.820 41.660 40.800 0.068 0.000 1.011 188 D HN 0.442 nan 8.370 nan 0.000 0.517 189 E N 1.244 121.305 120.200 -0.231 0.000 2.118 189 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 189 E C 1.572 178.076 176.600 -0.159 0.000 0.992 189 E CA 0.887 57.071 56.400 -0.360 0.000 0.804 189 E CB 0.079 29.157 29.700 -1.036 0.000 0.741 189 E HN 0.590 nan 8.360 nan 0.000 0.458 190 E N 0.665 120.792 120.200 -0.123 0.000 2.130 190 E HA -0.299 4.051 4.350 -0.001 0.000 0.196 190 E C 1.717 178.357 176.600 0.065 0.000 0.998 190 E CA 1.295 57.730 56.400 0.058 0.000 0.806 190 E CB 0.087 29.850 29.700 0.104 0.000 0.738 190 E HN -0.059 nan 8.360 nan 0.000 0.459 191 K N -0.190 120.247 120.400 0.063 0.000 2.057 191 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 191 K C 1.653 178.245 176.600 -0.013 0.000 1.050 191 K CA 1.223 57.519 56.287 0.015 0.000 0.935 191 K CB -0.391 32.096 32.500 -0.021 0.000 0.715 191 K HN 0.128 nan 8.250 nan 0.000 0.439 192 F N 0.331 120.251 119.950 -0.051 0.000 2.186 192 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 192 F C 1.902 177.688 175.800 -0.022 0.000 1.090 192 F CA 1.076 59.048 58.000 -0.047 0.000 1.307 192 F CB -0.203 38.748 39.000 -0.082 0.000 1.019 192 F HN -0.037 nan 8.300 nan 0.000 0.489 193 I N -0.959 119.706 120.570 0.159 0.000 2.202 193 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 193 I C 2.296 178.453 176.117 0.067 0.000 1.091 193 I CA 1.491 62.853 61.300 0.105 0.000 1.368 193 I CB -0.838 37.227 38.000 0.108 0.000 1.058 193 I HN 0.067 nan 8.210 nan 0.000 0.410 194 T N 1.336 115.921 114.554 0.052 0.000 2.652 194 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 194 T C 1.940 176.650 174.700 0.017 0.000 1.039 194 T CA 1.590 63.707 62.100 0.028 0.000 1.153 194 T CB -0.304 68.575 68.868 0.018 0.000 0.863 194 T HN 0.209 nan 8.240 nan 0.000 0.428 195 I N 0.573 121.146 120.570 0.005 0.000 2.142 195 I HA -0.123 4.047 4.170 -0.001 0.000 0.240 195 I C 2.249 178.388 176.117 0.035 0.000 1.078 195 I CA 1.295 62.597 61.300 0.004 0.000 1.343 195 I CB -0.334 37.641 38.000 -0.041 0.000 1.046 195 I HN 0.187 nan 8.210 nan 0.000 0.405 196 L N 0.060 121.318 121.223 0.058 0.000 2.217 196 L HA -0.057 4.283 4.340 -0.001 0.000 0.211 196 L C 2.458 179.369 176.870 0.069 0.000 1.107 196 L CA 1.199 56.098 54.840 0.099 0.000 0.783 196 L CB -0.817 41.324 42.059 0.137 0.000 0.919 196 L HN 0.308 nan 8.230 nan 0.000 0.442 197 G N -1.038 107.791 108.800 0.049 0.000 2.603 197 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.214 197 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.214 197 G C 1.553 176.462 174.900 0.016 0.000 1.140 197 G CA 1.034 46.152 45.100 0.030 0.000 0.800 197 G HN 0.417 nan 8.290 nan 0.000 0.533 198 T N -2.780 111.781 114.554 0.011 0.000 2.959 198 T HA 0.336 4.686 4.350 -0.001 0.000 0.254 198 T C 1.018 175.709 174.700 -0.015 0.000 1.003 198 T CA -0.502 61.596 62.100 -0.004 0.000 0.950 198 T CB 0.517 69.379 68.868 -0.009 0.000 1.090 198 T HN -0.084 nan 8.240 nan 0.000 0.503 199 R N 3.153 123.650 120.500 -0.006 0.000 2.679 199 R HA 0.440 4.780 4.340 -0.001 0.000 0.269 199 R C 0.792 177.088 176.300 -0.006 0.000 1.076 199 R CA 0.045 56.134 56.100 -0.018 0.000 1.160 199 R CB 0.711 31.049 30.300 0.064 0.000 1.054 199 R HN 0.595 nan 8.270 nan 0.000 0.507 200 S N -0.342 115.350 115.700 -0.015 0.000 2.585 200 S HA 0.035 4.505 4.470 -0.001 0.000 0.273 200 S C 1.553 176.156 174.600 0.005 0.000 1.339 200 S CA -0.799 57.400 58.200 -0.001 0.000 1.028 200 S CB 0.905 64.102 63.200 -0.004 0.000 0.906 200 S HN 0.291 nan 8.310 nan 0.000 0.528 201 V N 2.799 122.706 119.914 -0.011 0.000 2.255 201 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 201 V C 3.038 179.092 176.094 -0.067 0.000 1.051 201 V CA 2.529 64.807 62.300 -0.037 0.000 1.018 201 V CB -1.691 30.126 31.823 -0.010 0.000 0.641 201 V HN 1.103 nan 8.190 nan 0.000 0.445 202 S N -0.282 115.401 115.700 -0.028 0.000 2.382 202 S HA -0.333 4.136 4.470 -0.001 0.000 0.228 202 S C 1.946 176.514 174.600 -0.053 0.000 1.027 202 S CA 2.009 60.188 58.200 -0.035 0.000 0.991 202 S CB -0.749 62.448 63.200 -0.005 0.000 0.823 202 S HN 0.794 nan 8.310 nan 0.000 0.469 203 H N 1.709 120.709 119.070 -0.116 0.000 2.326 203 H HA 0.154 4.710 4.556 -0.001 0.000 0.301 203 H C 1.893 177.092 175.328 -0.215 0.000 1.081 203 H CA 1.902 57.874 56.048 -0.127 0.000 1.334 203 H CB -0.491 29.212 29.762 -0.099 0.000 1.385 203 H HN 0.354 nan 8.280 nan 0.000 0.504 204 L N -0.132 120.909 121.223 -0.303 0.000 2.131 204 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 204 L C 2.685 178.922 176.870 -1.056 0.000 1.092 204 L CA 1.234 55.670 54.840 -0.672 0.000 0.759 204 L CB -0.330 41.367 42.059 -0.604 0.000 0.903 204 L HN 0.273 nan 8.230 nan 0.000 0.435 205 R N -0.523 119.595 120.500 -0.637 0.000 2.096 205 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 205 R C 2.452 178.592 176.300 -0.265 0.000 1.127 205 R CA 0.994 56.845 56.100 -0.415 0.000 0.968 205 R CB -0.158 30.043 30.300 -0.165 0.000 0.861 205 R HN 0.300 nan 8.270 nan 0.000 0.440 206 R N 0.064 120.397 120.500 -0.279 0.000 2.073 206 R HA -0.030 4.309 4.340 -0.001 0.000 0.229 206 R C 2.290 178.480 176.300 -0.184 0.000 1.120 206 R CA 0.950 56.934 56.100 -0.193 0.000 0.967 206 R CB -0.590 29.588 30.300 -0.204 0.000 0.862 206 R HN 0.113 nan 8.270 nan 0.000 0.436 207 V N 1.147 120.868 119.914 -0.322 0.000 2.332 207 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 207 V C 2.234 178.394 176.094 0.110 0.000 1.055 207 V CA 1.795 63.991 62.300 -0.173 0.000 1.038 207 V CB -0.672 30.998 31.823 -0.255 0.000 0.651 207 V HN 0.220 nan 8.190 nan 0.000 0.450 208 F N 0.126 120.061 119.950 -0.025 0.000 2.126 208 F HA -0.229 4.298 4.527 -0.001 0.000 0.299 208 F C 2.474 178.316 175.800 0.071 0.000 1.096 208 F CA 1.199 59.221 58.000 0.037 0.000 1.255 208 F CB -0.336 38.675 39.000 0.017 0.000 0.997 208 F HN 0.250 nan 8.300 nan 0.000 0.479 209 D N 0.227 120.750 120.400 0.205 0.000 2.149 209 D HA -0.131 4.509 4.640 -0.001 0.000 0.201 209 D C 1.981 178.321 176.300 0.067 0.000 0.972 209 D CA 1.015 55.080 54.000 0.109 0.000 0.835 209 D CB -0.317 40.513 40.800 0.051 0.000 0.966 209 D HN 0.078 nan 8.370 nan 0.000 0.476 210 K N 0.181 120.614 120.400 0.056 0.000 2.057 210 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 210 K C 2.107 178.719 176.600 0.020 0.000 1.050 210 K CA 0.806 57.103 56.287 0.016 0.000 0.935 210 K CB -0.737 31.765 32.500 0.003 0.000 0.715 210 K HN 0.087 nan 8.250 nan 0.000 0.439 211 Y N 0.530 120.823 120.300 -0.012 0.000 2.128 211 Y HA -0.275 4.274 4.550 -0.000 0.000 0.284 211 Y C 2.173 178.035 175.900 -0.064 0.000 1.154 211 Y CA 2.530 60.611 58.100 -0.031 0.000 1.149 211 Y CB -0.498 37.993 38.460 0.053 0.000 0.976 211 Y HN 0.218 nan 8.280 nan 0.000 0.505 212 M N -0.134 119.464 119.600 -0.003 0.000 2.080 212 M HA -0.200 4.279 4.480 -0.001 0.000 0.260 212 M C 1.972 178.160 176.300 -0.187 0.000 1.068 212 M CA 2.658 57.909 55.300 -0.081 0.000 1.109 212 M CB -1.108 31.510 32.600 0.030 0.000 1.342 212 M HN 0.195 nan 8.290 nan 0.000 0.405 213 T N 1.723 116.194 114.554 -0.138 0.000 2.720 213 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 213 T C 1.743 176.311 174.700 -0.221 0.000 1.037 213 T CA 2.126 64.139 62.100 -0.146 0.000 1.144 213 T CB -0.734 68.079 68.868 -0.092 0.000 0.864 213 T HN 0.719 nan 8.240 nan 0.000 0.444 214 I N 0.372 120.760 120.570 -0.305 0.000 2.716 214 I HA 0.085 4.255 4.170 -0.001 0.000 0.259 214 I C 2.325 178.059 176.117 -0.638 0.000 1.172 214 I CA 1.197 62.260 61.300 -0.395 0.000 1.478 214 I CB -0.368 37.408 38.000 -0.372 0.000 1.104 214 I HN 0.212 nan 8.210 nan 0.000 0.439 215 S N 0.127 115.343 115.700 -0.806 0.000 2.506 215 S HA 0.410 4.880 4.470 -0.001 0.000 0.219 215 S C 1.760 176.064 174.600 -0.493 0.000 1.031 215 S CA 0.447 58.151 58.200 -0.827 0.000 0.911 215 S CB 0.498 63.051 63.200 -1.078 0.000 0.812 215 S HN 0.720 nan 8.310 nan 0.000 0.497 216 G N 0.441 108.972 108.800 -0.448 0.000 2.199 216 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.254 216 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.254 216 G C -0.072 174.542 174.900 -0.477 0.000 0.982 216 G CA 0.296 45.125 45.100 -0.451 0.000 0.632 216 G HN 0.538 nan 8.290 nan 0.000 0.529 217 F N 0.853 120.717 119.950 -0.144 0.000 2.507 217 F HA 0.677 5.204 4.527 -0.000 0.000 0.327 217 F C 0.647 176.481 175.800 0.057 0.000 1.068 217 F CA -1.143 56.850 58.000 -0.012 0.000 0.965 217 F CB 1.295 40.348 39.000 0.089 0.000 1.192 217 F HN -0.124 nan 8.300 nan 0.000 0.476 218 Q N 1.537 121.521 119.800 0.307 0.000 2.260 218 Q HA 0.168 4.508 4.340 -0.001 0.000 0.242 218 Q C 1.137 177.300 176.000 0.272 0.000 0.932 218 Q CA -0.307 55.630 55.803 0.222 0.000 0.891 218 Q CB 1.677 30.480 28.738 0.107 0.000 1.222 218 Q HN 0.767 nan 8.270 nan 0.000 0.453 219 I N 2.058 122.713 120.570 0.141 0.000 2.335 219 I HA -0.297 3.873 4.170 -0.001 0.000 0.251 219 I C 1.417 177.484 176.117 -0.083 0.000 1.129 219 I CA 1.689 62.941 61.300 -0.080 0.000 1.402 219 I CB 0.075 37.815 38.000 -0.434 0.000 1.069 219 I HN 0.620 nan 8.210 nan 0.000 0.424 220 E N 0.574 120.721 120.200 -0.089 0.000 2.085 220 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 220 E C 2.121 178.707 176.600 -0.024 0.000 0.994 220 E CA 1.770 58.129 56.400 -0.068 0.000 0.801 220 E CB -0.239 29.432 29.700 -0.048 0.000 0.743 220 E HN 0.606 nan 8.360 nan 0.000 0.453 221 E N -0.225 119.995 120.200 0.033 0.000 2.077 221 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 221 E C 2.081 178.644 176.600 -0.061 0.000 0.989 221 E CA 1.506 57.923 56.400 0.028 0.000 0.800 221 E CB -0.160 29.626 29.700 0.144 0.000 0.746 221 E HN 0.177 nan 8.360 nan 0.000 0.452 222 T N 1.499 116.034 114.554 -0.032 0.000 2.746 222 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 222 T C 1.951 176.576 174.700 -0.125 0.000 1.039 222 T CA 0.853 62.901 62.100 -0.087 0.000 1.142 222 T CB -0.176 68.773 68.868 0.134 0.000 0.866 222 T HN 0.119 nan 8.240 nan 0.000 0.444 223 I N 1.141 121.641 120.570 -0.117 0.000 2.208 223 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 223 I C 2.501 178.522 176.117 -0.160 0.000 1.097 223 I CA 1.471 62.662 61.300 -0.182 0.000 1.363 223 I CB -0.373 37.544 38.000 -0.139 0.000 1.051 223 I HN 0.217 nan 8.210 nan 0.000 0.413 224 D N 0.966 121.299 120.400 -0.112 0.000 2.117 224 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 224 D C 2.302 178.539 176.300 -0.105 0.000 0.982 224 D CA 1.444 55.388 54.000 -0.092 0.000 0.828 224 D CB 0.060 40.824 40.800 -0.059 0.000 0.967 224 D HN 0.133 nan 8.370 nan 0.000 0.464 225 R N -0.255 120.170 120.500 -0.125 0.000 2.148 225 R HA 0.026 4.365 4.340 -0.001 0.000 0.223 225 R C 1.823 178.041 176.300 -0.136 0.000 1.088 225 R CA 0.955 56.976 56.100 -0.131 0.000 0.985 225 R CB 0.092 30.279 30.300 -0.189 0.000 0.880 225 R HN 0.230 nan 8.270 nan 0.000 0.451 226 E N -0.249 119.846 120.200 -0.175 0.000 2.340 226 E HA 0.014 4.364 4.350 -0.001 0.000 0.198 226 E C 0.774 177.242 176.600 -0.219 0.000 0.961 226 E CA 0.809 57.087 56.400 -0.203 0.000 0.905 226 E CB 0.784 30.314 29.700 -0.284 0.000 0.884 226 E HN 0.301 nan 8.360 nan 0.000 0.491 227 T N -1.056 113.369 114.554 -0.215 0.000 2.910 227 T HA 0.655 5.005 4.350 -0.001 0.000 0.287 227 T C 0.092 174.715 174.700 -0.129 0.000 1.050 227 T CA -0.609 61.379 62.100 -0.188 0.000 1.011 227 T CB 2.265 71.000 68.868 -0.222 0.000 1.195 227 T HN 0.022 nan 8.240 nan 0.000 0.540 228 S N -1.400 114.236 115.700 -0.106 0.000 2.643 228 S HA 0.828 5.298 4.470 -0.001 0.000 0.270 228 S C 0.519 175.069 174.600 -0.083 0.000 1.166 228 S CA -0.163 57.985 58.200 -0.086 0.000 0.815 228 S CB 0.812 63.967 63.200 -0.075 0.000 1.139 228 S HN 2.506 nan 8.310 nan 0.000 0.472 229 G N 1.869 110.617 108.800 -0.086 0.000 2.601 229 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.252 229 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.252 229 G C 0.386 175.197 174.900 -0.149 0.000 1.294 229 G CA 0.430 45.464 45.100 -0.110 0.000 0.912 229 G HN 0.844 nan 8.290 nan 0.000 0.574 230 N N -0.528 118.022 118.700 -0.251 0.000 2.104 230 N HA -0.111 4.629 4.740 -0.001 0.000 0.190 230 N C 2.361 177.749 175.510 -0.202 0.000 1.024 230 N CA 1.689 54.464 53.050 -0.457 0.000 0.853 230 N CB -0.433 37.374 38.487 -1.133 0.000 1.008 230 N HN 0.564 nan 8.380 nan 0.000 0.424 231 L N 2.006 123.203 121.223 -0.044 0.000 2.013 231 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 231 L C 2.273 179.157 176.870 0.023 0.000 1.073 231 L CA 1.803 56.703 54.840 0.100 0.000 0.753 231 L CB -0.794 41.308 42.059 0.072 0.000 0.890 231 L HN 0.245 nan 8.230 nan 0.000 0.432 232 E N -0.962 119.213 120.200 -0.043 0.000 2.077 232 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 232 E C 1.857 178.438 176.600 -0.032 0.000 0.989 232 E CA 1.351 57.715 56.400 -0.061 0.000 0.800 232 E CB -0.074 29.578 29.700 -0.080 0.000 0.746 232 E HN 0.598 nan 8.360 nan 0.000 0.452 233 N N 0.826 119.512 118.700 -0.023 0.000 2.120 233 N HA -0.173 4.566 4.740 -0.001 0.000 0.188 233 N C 1.943 177.482 175.510 0.048 0.000 1.024 233 N CA 0.867 53.922 53.050 0.007 0.000 0.852 233 N CB -0.430 38.052 38.487 -0.008 0.000 1.003 233 N HN 0.205 nan 8.380 nan 0.000 0.424 234 L N 1.510 122.791 121.223 0.097 0.000 2.027 234 L HA -0.002 4.338 4.340 -0.001 0.000 0.206 234 L C 2.106 178.998 176.870 0.036 0.000 1.074 234 L CA 1.232 56.145 54.840 0.121 0.000 0.745 234 L CB -0.753 41.456 42.059 0.250 0.000 0.898 234 L HN 0.094 nan 8.230 nan 0.000 0.433 235 L N -1.293 119.945 121.223 0.025 0.000 2.046 235 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 235 L C 2.541 179.389 176.870 -0.037 0.000 1.077 235 L CA 1.306 56.144 54.840 -0.004 0.000 0.747 235 L CB -0.568 41.474 42.059 -0.028 0.000 0.896 235 L HN 0.312 nan 8.230 nan 0.000 0.432 236 L N -0.528 120.671 121.223 -0.039 0.000 2.083 236 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 236 L C 2.861 179.683 176.870 -0.081 0.000 1.083 236 L CA 1.094 55.907 54.840 -0.046 0.000 0.752 236 L CB -0.673 41.380 42.059 -0.009 0.000 0.899 236 L HN 0.245 nan 8.230 nan 0.000 0.433 237 A N -0.411 122.339 122.820 -0.118 0.000 1.898 237 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 237 A C 2.329 179.661 177.584 -0.419 0.000 1.181 237 A CA 1.607 53.400 52.037 -0.405 0.000 0.620 237 A CB -0.729 18.090 19.000 -0.301 0.000 0.819 237 A HN 0.180 nan 8.150 nan 0.000 0.442 238 V N -0.486 119.317 119.914 -0.184 0.000 2.295 238 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 238 V C 2.580 178.659 176.094 -0.025 0.000 1.049 238 V CA 1.986 64.232 62.300 -0.091 0.000 1.024 238 V CB -0.778 31.038 31.823 -0.012 0.000 0.648 238 V HN 0.360 nan 8.190 nan 0.000 0.447 239 V N -0.300 119.600 119.914 -0.024 0.000 2.287 239 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 239 V C 2.446 178.553 176.094 0.021 0.000 1.053 239 V CA 2.216 64.508 62.300 -0.012 0.000 1.027 239 V CB -0.668 31.003 31.823 -0.253 0.000 0.646 239 V HN 0.533 nan 8.190 nan 0.000 0.447 240 K N -0.230 120.142 120.400 -0.046 0.000 2.097 240 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 240 K C 2.377 179.006 176.600 0.049 0.000 1.049 240 K CA 1.654 57.955 56.287 0.023 0.000 0.933 240 K CB -0.279 32.269 32.500 0.079 0.000 0.717 240 K HN 0.371 nan 8.250 nan 0.000 0.442 241 S N 0.889 116.546 115.700 -0.073 0.000 2.383 241 S HA -0.060 4.410 4.470 -0.001 0.000 0.227 241 S C 1.823 176.466 174.600 0.072 0.000 1.026 241 S CA 0.766 58.962 58.200 -0.006 0.000 0.981 241 S CB -0.102 63.035 63.200 -0.105 0.000 0.818 241 S HN 0.156 nan 8.310 nan 0.000 0.472 242 I N 2.017 122.650 120.570 0.104 0.000 2.226 242 I HA -0.124 4.046 4.170 -0.001 0.000 0.245 242 I C 2.375 178.577 176.117 0.142 0.000 1.100 242 I CA 1.408 62.788 61.300 0.133 0.000 1.374 242 I CB -1.128 37.008 38.000 0.227 0.000 1.057 242 I HN 0.280 nan 8.210 nan 0.000 0.413 243 R N 0.165 120.785 120.500 0.199 0.000 2.066 243 R HA -0.022 4.317 4.340 -0.001 0.000 0.232 243 R C 0.710 177.081 176.300 0.118 0.000 1.131 243 R CA 1.171 57.373 56.100 0.169 0.000 0.955 243 R CB -0.122 30.281 30.300 0.173 0.000 0.851 243 R HN 0.266 nan 8.270 nan 0.000 0.432 244 S N -1.236 114.539 115.700 0.125 0.000 2.482 244 S HA 0.180 4.650 4.470 -0.001 0.000 0.295 244 S C 0.413 175.110 174.600 0.162 0.000 1.038 244 S CA -0.686 57.587 58.200 0.122 0.000 0.968 244 S CB 0.495 63.759 63.200 0.107 0.000 1.182 244 S HN 0.150 nan 8.310 nan 0.000 0.441 245 I N 4.589 125.252 120.570 0.155 0.000 2.179 245 I HA -0.032 4.138 4.170 -0.001 0.000 0.242 245 I C -0.930 175.314 176.117 0.212 0.000 1.088 245 I CA 0.962 62.384 61.300 0.202 0.000 1.357 245 I CB -0.821 37.275 38.000 0.159 0.000 1.051 245 I HN 0.476 nan 8.210 nan 0.000 0.409 246 P HA -0.191 nan 4.420 nan 0.000 0.216 246 P C 1.454 178.847 177.300 0.154 0.000 1.150 246 P CA 1.856 65.040 63.100 0.141 0.000 0.837 246 P CB -0.019 31.750 31.700 0.116 0.000 0.786 247 A N -1.266 121.649 122.820 0.159 0.000 1.873 247 A HA -0.238 4.082 4.320 -0.001 0.000 0.215 247 A C 2.300 180.012 177.584 0.213 0.000 1.186 247 A CA 1.542 53.674 52.037 0.158 0.000 0.616 247 A CB -1.949 17.125 19.000 0.123 0.000 0.823 247 A HN 0.163 nan 8.150 nan 0.000 0.442 248 Y N 0.681 121.056 120.300 0.124 0.000 2.145 248 Y HA -0.164 4.386 4.550 -0.001 0.000 0.286 248 Y C 1.883 177.880 175.900 0.161 0.000 1.145 248 Y CA 1.864 60.047 58.100 0.137 0.000 1.148 248 Y CB -0.460 38.069 38.460 0.114 0.000 0.981 248 Y HN 0.202 nan 8.280 nan 0.000 0.507 249 L N -0.267 120.909 121.223 -0.078 0.000 2.141 249 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 249 L C 2.758 179.624 176.870 -0.007 0.000 1.094 249 L CA 0.975 55.725 54.840 -0.148 0.000 0.763 249 L CB -0.925 41.144 42.059 0.016 0.000 0.908 249 L HN 0.323 nan 8.230 nan 0.000 0.437 250 A N -0.204 122.692 122.820 0.127 0.000 1.930 250 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 250 A C 2.290 180.058 177.584 0.307 0.000 1.175 250 A CA 1.766 53.984 52.037 0.303 0.000 0.627 250 A CB -0.394 18.834 19.000 0.380 0.000 0.815 250 A HN 0.472 nan 8.150 nan 0.000 0.443 251 E N -0.834 119.495 120.200 0.215 0.000 2.152 251 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 251 E C 1.810 178.493 176.600 0.139 0.000 0.983 251 E CA 1.329 57.856 56.400 0.211 0.000 0.818 251 E CB -0.061 29.817 29.700 0.298 0.000 0.758 251 E HN 0.526 nan 8.360 nan 0.000 0.467 252 T N 1.325 115.869 114.554 -0.017 0.000 2.788 252 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 252 T C 1.829 176.554 174.700 0.041 0.000 1.044 252 T CA 0.893 62.968 62.100 -0.042 0.000 1.139 252 T CB -0.079 68.624 68.868 -0.275 0.000 0.867 252 T HN 0.140 nan 8.240 nan 0.000 0.454 253 L N -0.490 120.759 121.223 0.044 0.000 2.005 253 L HA -0.044 4.295 4.340 -0.001 0.000 0.207 253 L C 2.321 179.224 176.870 0.055 0.000 1.072 253 L CA 1.491 56.356 54.840 0.042 0.000 0.744 253 L CB -0.626 41.444 42.059 0.019 0.000 0.895 253 L HN 0.251 nan 8.230 nan 0.000 0.433 254 Y N 0.033 120.299 120.300 -0.055 0.000 2.069 254 Y HA -0.379 4.171 4.550 -0.001 0.000 0.278 254 Y C 2.366 178.079 175.900 -0.312 0.000 1.175 254 Y CA 1.938 59.836 58.100 -0.337 0.000 1.134 254 Y CB -0.464 37.212 38.460 -1.307 0.000 0.965 254 Y HN 0.076 nan 8.280 nan 0.000 0.498 255 Y N -0.288 119.994 120.300 -0.030 0.000 2.571 255 Y HA 0.014 4.563 4.550 -0.001 0.000 0.294 255 Y C 2.382 178.224 175.900 -0.097 0.000 1.141 255 Y CA 0.486 58.546 58.100 -0.068 0.000 1.308 255 Y CB -0.884 37.617 38.460 0.068 0.000 1.002 255 Y HN 0.305 nan 8.280 nan 0.000 0.551 256 A N -0.460 122.383 122.820 0.039 0.000 1.970 256 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 256 A C 1.749 179.314 177.584 -0.031 0.000 1.170 256 A CA 1.077 53.124 52.037 0.017 0.000 0.645 256 A CB -0.412 18.598 19.000 0.017 0.000 0.816 256 A HN 0.380 nan 8.150 nan 0.000 0.447 257 M N -0.394 119.141 119.600 -0.108 0.000 2.655 257 M HA 0.193 4.673 4.480 -0.001 0.000 0.311 257 M C 0.005 176.177 176.300 -0.213 0.000 1.229 257 M CA -0.165 55.058 55.300 -0.129 0.000 0.972 257 M CB 0.283 32.805 32.600 -0.130 0.000 1.366 257 M HN 0.004 nan 8.290 nan 0.000 0.500 258 K N 1.895 122.172 120.400 -0.204 0.000 2.310 258 K HA 0.482 4.801 4.320 -0.001 0.000 0.290 258 K C 0.657 177.208 176.600 -0.081 0.000 1.077 258 K CA 0.819 56.980 56.287 -0.211 0.000 0.922 258 K CB -0.054 32.412 32.500 -0.057 0.000 1.057 258 K HN 0.404 nan 8.250 nan 0.000 0.479 259 G N 3.273 112.025 108.800 -0.081 0.000 2.547 259 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.271 259 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.271 259 G C -0.220 174.666 174.900 -0.025 0.000 1.209 259 G CA -0.324 44.757 45.100 -0.032 0.000 0.959 259 G HN 1.055 nan 8.290 nan 0.000 0.563 260 A N 0.512 123.326 122.820 -0.010 0.000 2.567 260 A HA 0.612 4.932 4.320 -0.001 0.000 0.240 260 A C 2.086 179.665 177.584 -0.008 0.000 1.053 260 A CA 2.043 54.076 52.037 -0.007 0.000 0.755 260 A CB -0.661 18.338 19.000 -0.002 0.000 0.978 260 A HN 2.870 nan 8.150 nan 0.000 0.507 261 G N 0.608 109.405 108.800 -0.006 0.000 2.682 261 G HA2 0.167 4.126 3.960 -0.001 0.000 0.256 261 G HA3 0.167 4.126 3.960 -0.001 0.000 0.256 261 G C 0.251 175.150 174.900 -0.003 0.000 1.333 261 G CA 0.666 45.765 45.100 -0.002 0.000 0.904 261 G HN 2.600 nan 8.290 nan 0.000 0.569 262 T N -1.441 113.117 114.554 0.008 0.000 3.012 262 T HA 0.446 4.796 4.350 -0.001 0.000 0.330 262 T C -1.399 173.321 174.700 0.032 0.000 1.321 262 T CA 0.501 62.610 62.100 0.015 0.000 1.067 262 T CB 1.841 70.725 68.868 0.026 0.000 1.235 262 T HN 0.906 nan 8.240 nan 0.000 0.479 263 D N 3.068 123.490 120.400 0.036 0.000 2.470 263 D HA 0.186 4.825 4.640 -0.001 0.000 0.226 263 D C 1.006 177.359 176.300 0.089 0.000 1.196 263 D CA -0.179 53.854 54.000 0.055 0.000 0.979 263 D CB 0.399 41.226 40.800 0.046 0.000 1.059 263 D HN 0.483 nan 8.370 nan 0.000 0.515 264 D N 1.218 121.678 120.400 0.100 0.000 2.104 264 D HA -0.219 4.420 4.640 -0.001 0.000 0.194 264 D C 1.547 177.968 176.300 0.203 0.000 0.994 264 D CA 1.014 55.102 54.000 0.148 0.000 0.830 264 D CB -0.180 40.650 40.800 0.050 0.000 0.959 264 D HN 0.707 nan 8.370 nan 0.000 0.452 265 H N 0.136 119.239 119.070 0.055 0.000 2.353 265 H HA -0.113 4.442 4.556 -0.001 0.000 0.298 265 H C 1.691 177.069 175.328 0.082 0.000 1.103 265 H CA 1.669 57.755 56.048 0.065 0.000 1.293 265 H CB 0.381 30.166 29.762 0.038 0.000 1.372 265 H HN 0.004 nan 8.280 nan 0.000 0.501 266 T N 1.107 115.726 114.554 0.108 0.000 2.857 266 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 266 T C 2.121 176.861 174.700 0.066 0.000 1.048 266 T CA 0.808 62.919 62.100 0.019 0.000 1.139 266 T CB -0.185 68.684 68.868 0.002 0.000 0.874 266 T HN 0.282 nan 8.240 nan 0.000 0.455 267 L N 0.348 121.628 121.223 0.095 0.000 2.046 267 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 267 L C 2.255 179.184 176.870 0.097 0.000 1.077 267 L CA 1.415 56.300 54.840 0.074 0.000 0.747 267 L CB -0.256 41.857 42.059 0.090 0.000 0.896 267 L HN 0.286 nan 8.230 nan 0.000 0.432 268 I N -0.645 120.030 120.570 0.175 0.000 2.163 268 I HA -0.329 3.841 4.170 -0.001 0.000 0.240 268 I C 2.758 179.003 176.117 0.213 0.000 1.081 268 I CA 1.216 62.631 61.300 0.191 0.000 1.353 268 I CB -0.381 37.773 38.000 0.255 0.000 1.054 268 I HN 0.273 nan 8.210 nan 0.000 0.407 269 R N 0.875 121.539 120.500 0.273 0.000 2.096 269 R HA -0.188 4.152 4.340 -0.001 0.000 0.240 269 R C 2.247 178.697 176.300 0.250 0.000 1.139 269 R CA 2.072 58.367 56.100 0.326 0.000 0.952 269 R CB -0.279 30.114 30.300 0.154 0.000 0.854 269 R HN 0.175 nan 8.270 nan 0.000 0.436 270 V N 1.317 121.311 119.914 0.134 0.000 2.307 270 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 270 V C 2.468 178.610 176.094 0.081 0.000 1.045 270 V CA 1.490 63.846 62.300 0.094 0.000 1.024 270 V CB -0.440 31.407 31.823 0.039 0.000 0.651 270 V HN 0.316 nan 8.190 nan 0.000 0.449 271 I N 0.095 120.696 120.570 0.051 0.000 2.163 271 I HA -0.186 3.984 4.170 -0.001 0.000 0.243 271 I C 2.468 178.596 176.117 0.018 0.000 1.085 271 I CA 1.596 62.904 61.300 0.014 0.000 1.347 271 I CB -1.146 36.839 38.000 -0.024 0.000 1.044 271 I HN 0.173 nan 8.210 nan 0.000 0.408 272 V N 1.307 121.236 119.914 0.025 0.000 2.307 272 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 272 V C 2.710 178.794 176.094 -0.015 0.000 1.045 272 V CA 1.980 64.246 62.300 -0.057 0.000 1.024 272 V CB -0.920 30.784 31.823 -0.199 0.000 0.651 272 V HN 0.554 nan 8.190 nan 0.000 0.449 273 S N 0.572 116.368 115.700 0.160 0.000 2.399 273 S HA -0.160 4.310 4.470 -0.001 0.000 0.231 273 S C 1.867 176.549 174.600 0.138 0.000 1.022 273 S CA 0.914 59.259 58.200 0.242 0.000 0.983 273 S CB -0.265 63.153 63.200 0.363 0.000 0.803 273 S HN 0.501 nan 8.310 nan 0.000 0.480 274 R N 1.463 122.025 120.500 0.104 0.000 2.334 274 R HA 0.289 4.629 4.340 -0.001 0.000 0.212 274 R C 2.365 178.704 176.300 0.065 0.000 0.897 274 R CA 0.803 56.955 56.100 0.086 0.000 1.056 274 R CB -1.176 29.176 30.300 0.088 0.000 1.046 274 R HN 0.710 nan 8.270 nan 0.000 0.513 275 S N 1.292 117.017 115.700 0.043 0.000 2.400 275 S HA -0.199 4.271 4.470 -0.001 0.000 0.234 275 S C 1.235 175.856 174.600 0.036 0.000 1.049 275 S CA 1.387 59.605 58.200 0.030 0.000 1.039 275 S CB -0.152 63.046 63.200 -0.003 0.000 0.856 275 S HN 0.411 nan 8.310 nan 0.000 0.465 276 E N -0.177 120.041 120.200 0.031 0.000 2.496 276 E HA 0.440 4.790 4.350 -0.001 0.000 0.200 276 E C 0.694 177.318 176.600 0.040 0.000 1.016 276 E CA -0.094 56.322 56.400 0.027 0.000 0.962 276 E CB 0.271 29.975 29.700 0.008 0.000 1.071 276 E HN 0.605 nan 8.360 nan 0.000 0.457 277 I N 0.226 120.831 120.570 0.059 0.000 3.738 277 I HA 0.018 4.187 4.170 -0.001 0.000 0.250 277 I C 0.496 176.664 176.117 0.084 0.000 1.117 277 I CA 0.109 61.450 61.300 0.067 0.000 1.624 277 I CB 0.607 38.651 38.000 0.074 0.000 1.637 277 I HN -0.023 nan 8.210 nan 0.000 0.431 278 D N 0.246 120.706 120.400 0.099 0.000 2.636 278 D HA 0.056 4.696 4.640 -0.001 0.000 0.270 278 D C 1.306 177.685 176.300 0.132 0.000 1.430 278 D CA -0.226 53.847 54.000 0.122 0.000 0.796 278 D CB -0.113 40.755 40.800 0.113 0.000 1.117 278 D HN 0.069 nan 8.370 nan 0.000 0.480 279 L N -0.213 121.083 121.223 0.121 0.000 2.187 279 L HA 0.082 4.422 4.340 -0.001 0.000 0.213 279 L C 1.581 178.521 176.870 0.117 0.000 1.100 279 L CA 1.353 56.252 54.840 0.099 0.000 0.765 279 L CB -0.730 41.376 42.059 0.077 0.000 0.904 279 L HN 0.155 nan 8.230 nan 0.000 0.437 280 F N 0.363 120.335 119.950 0.037 0.000 2.113 280 F HA -0.203 4.323 4.527 -0.001 0.000 0.297 280 F C 2.093 177.924 175.800 0.053 0.000 1.103 280 F CA 1.948 59.971 58.000 0.039 0.000 1.248 280 F CB -0.374 38.645 39.000 0.033 0.000 0.999 280 F HN 0.251 nan 8.300 nan 0.000 0.475 281 N N 0.792 119.584 118.700 0.154 0.000 2.120 281 N HA -0.189 4.551 4.740 -0.001 0.000 0.188 281 N C 1.955 177.477 175.510 0.020 0.000 1.024 281 N CA 1.993 55.090 53.050 0.078 0.000 0.852 281 N CB -0.505 38.063 38.487 0.134 0.000 1.003 281 N HN 0.318 nan 8.380 nan 0.000 0.424 282 I N 0.693 121.295 120.570 0.053 0.000 2.248 282 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 282 I C 2.242 178.402 176.117 0.071 0.000 1.107 282 I CA 1.189 62.535 61.300 0.077 0.000 1.373 282 I CB -0.184 37.860 38.000 0.073 0.000 1.055 282 I HN 0.149 nan 8.210 nan 0.000 0.418 283 R N 0.577 121.051 120.500 -0.043 0.000 2.081 283 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 283 R C 2.346 178.629 176.300 -0.028 0.000 1.131 283 R CA 1.107 57.163 56.100 -0.073 0.000 0.960 283 R CB -0.147 30.016 30.300 -0.229 0.000 0.856 283 R HN 0.199 nan 8.270 nan 0.000 0.436 284 K N 0.663 120.976 120.400 -0.145 0.000 2.057 284 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 284 K C 1.873 178.480 176.600 0.012 0.000 1.049 284 K CA 1.183 57.414 56.287 -0.093 0.000 0.931 284 K CB -0.107 32.317 32.500 -0.128 0.000 0.714 284 K HN 0.215 nan 8.250 nan 0.000 0.440 285 E N -0.020 120.210 120.200 0.051 0.000 2.150 285 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 285 E C 1.924 178.590 176.600 0.110 0.000 0.985 285 E CA 0.519 56.956 56.400 0.062 0.000 0.814 285 E CB -0.284 29.470 29.700 0.090 0.000 0.752 285 E HN 0.233 nan 8.360 nan 0.000 0.466 286 F N 1.940 121.943 119.950 0.089 0.000 2.084 286 F HA -0.181 4.345 4.527 -0.000 0.000 0.296 286 F C 2.636 178.562 175.800 0.211 0.000 1.111 286 F CA 1.565 59.714 58.000 0.248 0.000 1.224 286 F CB 0.018 39.109 39.000 0.151 0.000 0.991 286 F HN -0.093 nan 8.300 nan 0.000 0.471 287 R N 1.166 121.842 120.500 0.294 0.000 2.081 287 R HA -0.186 4.153 4.340 -0.001 0.000 0.235 287 R C 2.169 178.471 176.300 0.004 0.000 1.131 287 R CA 2.014 58.209 56.100 0.157 0.000 0.960 287 R CB -0.704 29.662 30.300 0.110 0.000 0.856 287 R HN 0.324 nan 8.270 nan 0.000 0.436 288 K N -0.652 119.722 120.400 -0.042 0.000 2.217 288 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 288 K C 0.697 177.157 176.600 -0.232 0.000 1.051 288 K CA 1.379 57.602 56.287 -0.106 0.000 0.952 288 K CB 0.136 32.588 32.500 -0.080 0.000 0.736 288 K HN 0.229 nan 8.250 nan 0.000 0.453 289 N N -0.776 117.676 118.700 -0.414 0.000 2.250 289 N HA 0.051 4.790 4.740 -0.001 0.000 0.190 289 N C -0.055 174.748 175.510 -1.178 0.000 1.116 289 N CA 0.439 53.005 53.050 -0.806 0.000 0.881 289 N CB 0.607 38.461 38.487 -1.055 0.000 1.006 289 N HN 0.123 nan 8.380 nan 0.000 0.491 290 F N -0.144 119.557 119.950 -0.414 0.000 2.772 290 F HA 0.437 4.963 4.527 -0.001 0.000 0.316 290 F C 1.199 176.869 175.800 -0.217 0.000 1.114 290 F CA -0.286 57.438 58.000 -0.459 0.000 1.191 290 F CB 0.394 38.902 39.000 -0.819 0.000 1.065 290 F HN -0.147 nan 8.300 nan 0.000 0.534 291 A N 0.556 123.351 122.820 -0.042 0.000 3.100 291 A HA -0.268 4.051 4.320 -0.001 0.000 0.268 291 A C 0.771 178.401 177.584 0.076 0.000 1.227 291 A CA 1.771 53.815 52.037 0.011 0.000 0.967 291 A CB -2.455 16.549 19.000 0.006 0.000 1.066 291 A HN 0.507 nan 8.150 nan 0.000 0.787 292 T N -2.332 112.306 114.554 0.140 0.000 2.896 292 T HA 0.724 5.074 4.350 -0.001 0.000 0.297 292 T C -0.174 174.730 174.700 0.340 0.000 1.108 292 T CA 0.247 62.474 62.100 0.211 0.000 1.004 292 T CB 1.706 70.719 68.868 0.242 0.000 1.159 292 T HN 1.690 nan 8.240 nan 0.000 0.499 293 S N 1.171 117.039 115.700 0.280 0.000 2.610 293 S HA 0.384 4.854 4.470 -0.001 0.000 0.273 293 S C 1.171 175.905 174.600 0.223 0.000 1.274 293 S CA -0.886 57.473 58.200 0.264 0.000 1.023 293 S CB 0.967 64.247 63.200 0.132 0.000 0.962 293 S HN 0.772 nan 8.310 nan 0.000 0.523 294 L N 1.578 122.755 121.223 -0.077 0.000 2.046 294 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 294 L C 2.092 178.840 176.870 -0.203 0.000 1.077 294 L CA 1.864 56.338 54.840 -0.610 0.000 0.747 294 L CB -1.486 40.161 42.059 -0.687 0.000 0.896 294 L HN 0.910 nan 8.230 nan 0.000 0.432 295 Y N 0.440 120.639 120.300 -0.169 0.000 2.081 295 Y HA -0.372 4.177 4.550 -0.001 0.000 0.280 295 Y C 2.879 178.737 175.900 -0.069 0.000 1.163 295 Y CA 2.566 60.604 58.100 -0.103 0.000 1.135 295 Y CB -0.703 37.722 38.460 -0.058 0.000 0.970 295 Y HN 0.494 nan 8.280 nan 0.000 0.498 296 S N -0.189 115.668 115.700 0.262 0.000 2.356 296 S HA -0.259 4.211 4.470 -0.001 0.000 0.223 296 S C 2.053 176.684 174.600 0.050 0.000 1.032 296 S CA 1.512 59.813 58.200 0.169 0.000 1.005 296 S CB -0.660 62.642 63.200 0.171 0.000 0.867 296 S HN 0.436 nan 8.310 nan 0.000 0.449 297 M N 1.658 121.287 119.600 0.048 0.000 2.073 297 M HA -0.040 4.440 4.480 -0.001 0.000 0.258 297 M C 2.379 178.637 176.300 -0.069 0.000 1.070 297 M CA 1.571 56.878 55.300 0.012 0.000 1.103 297 M CB -1.253 31.367 32.600 0.033 0.000 1.321 297 M HN 0.381 nan 8.290 nan 0.000 0.405 298 I N -0.527 119.960 120.570 -0.140 0.000 2.226 298 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 298 I C 2.466 178.477 176.117 -0.177 0.000 1.100 298 I CA 1.146 62.338 61.300 -0.180 0.000 1.374 298 I CB -0.558 37.288 38.000 -0.256 0.000 1.057 298 I HN 0.348 nan 8.210 nan 0.000 0.413 299 K N 1.146 121.423 120.400 -0.205 0.000 2.160 299 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 299 K C 1.723 178.273 176.600 -0.084 0.000 1.047 299 K CA 1.622 57.799 56.287 -0.183 0.000 0.930 299 K CB -0.170 32.239 32.500 -0.152 0.000 0.720 299 K HN 0.431 nan 8.250 nan 0.000 0.450 300 G N -0.806 107.964 108.800 -0.051 0.000 3.159 300 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.232 300 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.232 300 G C 0.593 175.479 174.900 -0.023 0.000 1.116 300 G CA -0.154 44.932 45.100 -0.024 0.000 0.767 300 G HN 0.237 nan 8.290 nan 0.000 0.547 301 D N 0.359 120.738 120.400 -0.035 0.000 2.441 301 D HA 0.066 4.705 4.640 -0.001 0.000 0.210 301 D C 0.619 176.926 176.300 0.012 0.000 1.102 301 D CA 0.544 54.532 54.000 -0.019 0.000 0.840 301 D CB 1.130 41.909 40.800 -0.034 0.000 0.990 301 D HN 0.388 nan 8.370 nan 0.000 0.505 302 T N -1.557 112.998 114.554 0.002 0.000 2.901 302 T HA 0.647 4.997 4.350 -0.001 0.000 0.293 302 T C -0.334 174.392 174.700 0.044 0.000 1.084 302 T CA -0.669 61.471 62.100 0.067 0.000 1.008 302 T CB 2.256 71.141 68.868 0.029 0.000 1.170 302 T HN -0.073 nan 8.240 nan 0.000 0.509 303 S N -0.676 115.087 115.700 0.106 0.000 2.564 303 S HA 0.886 5.355 4.470 -0.001 0.000 0.274 303 S C 0.559 175.196 174.600 0.062 0.000 1.124 303 S CA -0.228 58.003 58.200 0.051 0.000 0.869 303 S CB 1.094 64.312 63.200 0.030 0.000 1.105 303 S HN 2.422 nan 8.310 nan 0.000 0.472 304 G N 1.982 110.782 108.800 -0.000 0.000 2.562 304 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.250 304 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.250 304 G C 0.077 174.930 174.900 -0.078 0.000 1.269 304 G CA 0.529 45.604 45.100 -0.042 0.000 0.919 304 G HN 0.739 nan 8.290 nan 0.000 0.574 305 D N -0.982 119.296 120.400 -0.204 0.000 2.116 305 D HA -0.131 4.509 4.640 -0.001 0.000 0.193 305 D C 1.942 178.201 176.300 -0.068 0.000 0.998 305 D CA 2.223 55.978 54.000 -0.408 0.000 0.836 305 D CB -0.368 39.700 40.800 -1.221 0.000 0.951 305 D HN 0.480 nan 8.370 nan 0.000 0.449 306 Y N 2.070 122.379 120.300 0.016 0.000 2.102 306 Y HA -0.318 4.232 4.550 -0.001 0.000 0.280 306 Y C 2.283 178.233 175.900 0.082 0.000 1.178 306 Y CA 2.177 60.408 58.100 0.219 0.000 1.146 306 Y CB -0.227 38.313 38.460 0.134 0.000 0.968 306 Y HN -0.110 nan 8.280 nan 0.000 0.504 307 K N 0.016 120.389 120.400 -0.044 0.000 2.026 307 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 307 K C 2.282 178.779 176.600 -0.172 0.000 1.048 307 K CA 1.502 57.680 56.287 -0.182 0.000 0.929 307 K CB -0.187 32.257 32.500 -0.092 0.000 0.713 307 K HN 0.092 nan 8.250 nan 0.000 0.439 308 K N 0.601 120.943 120.400 -0.096 0.000 2.097 308 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 308 K C 2.001 178.575 176.600 -0.043 0.000 1.049 308 K CA 1.357 57.599 56.287 -0.073 0.000 0.933 308 K CB -0.312 32.153 32.500 -0.057 0.000 0.717 308 K HN 0.303 nan 8.250 nan 0.000 0.442 309 A N 1.210 124.040 122.820 0.017 0.000 1.855 309 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 309 A C 2.378 179.922 177.584 -0.066 0.000 1.191 309 A CA 1.200 53.267 52.037 0.050 0.000 0.613 309 A CB -0.689 18.432 19.000 0.202 0.000 0.829 309 A HN 0.237 nan 8.150 nan 0.000 0.442 310 L N -0.433 120.684 121.223 -0.177 0.000 2.013 310 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 310 L C 2.618 179.377 176.870 -0.185 0.000 1.073 310 L CA 1.344 56.044 54.840 -0.232 0.000 0.753 310 L CB -0.622 41.200 42.059 -0.394 0.000 0.890 310 L HN 0.395 nan 8.230 nan 0.000 0.432 311 L N -0.689 120.403 121.223 -0.218 0.000 2.083 311 L HA -0.242 4.097 4.340 -0.001 0.000 0.209 311 L C 2.513 179.358 176.870 -0.042 0.000 1.083 311 L CA 1.177 55.874 54.840 -0.238 0.000 0.752 311 L CB -0.461 41.368 42.059 -0.382 0.000 0.899 311 L HN 0.314 nan 8.230 nan 0.000 0.433 312 L N -0.696 120.514 121.223 -0.021 0.000 2.093 312 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 312 L C 2.511 179.397 176.870 0.026 0.000 1.085 312 L CA 1.031 55.888 54.840 0.029 0.000 0.755 312 L CB -0.353 41.718 42.059 0.021 0.000 0.904 312 L HN 0.270 nan 8.230 nan 0.000 0.435 313 L N -1.049 120.169 121.223 -0.008 0.000 2.027 313 L HA -0.273 4.067 4.340 -0.001 0.000 0.206 313 L C 2.870 179.748 176.870 0.013 0.000 1.074 313 L CA 1.225 56.060 54.840 -0.008 0.000 0.745 313 L CB -0.535 41.500 42.059 -0.040 0.000 0.898 313 L HN 0.439 nan 8.230 nan 0.000 0.433 314 C N -0.079 119.220 119.300 -0.002 0.000 2.462 314 C HA 0.142 4.602 4.460 -0.001 0.000 0.278 314 C C 1.772 176.819 174.990 0.094 0.000 1.253 314 C CA 0.651 59.680 59.018 0.018 0.000 1.713 314 C CB -1.378 26.341 27.740 -0.034 0.000 2.049 314 C HN 0.745 nan 8.230 nan 0.000 0.477 315 G N -1.173 107.722 108.800 0.158 0.000 2.697 315 G HA2 0.274 4.234 3.960 -0.001 0.000 0.240 315 G HA3 0.274 4.234 3.960 -0.001 0.000 0.240 315 G C 0.595 175.603 174.900 0.181 0.000 1.346 315 G CA 0.209 45.424 45.100 0.191 0.000 0.887 315 G HN 2.258 nan 8.290 nan 0.000 0.569 316 G N -1.179 107.656 108.800 0.059 0.000 2.392 316 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.290 316 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.290 316 G C 0.635 175.364 174.900 -0.284 0.000 1.032 316 G CA 1.254 46.330 45.100 -0.041 0.000 1.269 316 G HN 1.260 nan 8.290 nan 0.000 0.511 317 E N -0.584 119.276 120.200 -0.567 0.000 2.338 317 E HA -0.087 4.262 4.350 -0.001 0.000 0.197 317 E C 1.694 177.994 176.600 -0.500 0.000 1.007 317 E CA 0.841 56.570 56.400 -1.118 0.000 0.849 317 E CB 0.218 29.404 29.700 -0.856 0.000 0.774 317 E HN 0.544 nan 8.360 nan 0.000 0.506 318 D N 0.641 120.889 120.400 -0.253 0.000 2.379 318 D HA -0.049 4.591 4.640 -0.001 0.000 0.218 318 D C 0.227 176.488 176.300 -0.064 0.000 1.006 318 D CA 0.083 54.009 54.000 -0.124 0.000 0.893 318 D CB 0.209 40.963 40.800 -0.076 0.000 1.019 318 D HN -0.119 nan 8.370 nan 0.000 0.503 319 D N 0.000 120.366 120.400 -0.056 0.000 6.856 319 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 319 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 319 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683