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 1g5n_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LRKAMKGLGT 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 0.000 177.642 177.584 0.096 0.000 1.274 2 A CA 0.000 52.079 52.037 0.071 0.000 0.836 2 A CB 0.000 19.031 19.000 0.051 0.000 0.831 3 L N 1.798 123.072 121.223 0.084 0.000 2.360 3 L HA 0.579 4.918 4.340 -0.001 0.000 0.276 3 L C 0.715 177.644 176.870 0.098 0.000 1.121 3 L CA 0.103 55.004 54.840 0.101 0.000 0.845 3 L CB 0.693 42.802 42.059 0.083 0.000 1.143 3 L HN 0.771 nan 8.230 nan 0.000 0.452 4 R N 2.094 122.681 120.500 0.144 0.000 2.621 4 R HA 0.611 4.950 4.340 -0.001 0.000 0.284 4 R C -0.446 175.946 176.300 0.152 0.000 0.998 4 R CA -0.482 55.682 56.100 0.107 0.000 0.895 4 R CB 2.005 32.324 30.300 0.031 0.000 1.195 4 R HN 0.692 nan 8.270 nan 0.000 0.450 5 G N -0.291 108.560 108.800 0.085 0.000 2.557 5 G HA2 0.268 4.228 3.960 -0.001 0.000 0.302 5 G HA3 0.268 4.228 3.960 -0.001 0.000 0.302 5 G C 0.512 175.464 174.900 0.087 0.000 1.311 5 G CA -0.077 45.080 45.100 0.096 0.000 1.030 5 G HN 0.652 nan 8.290 nan 0.000 0.509 6 T N -3.455 111.150 114.554 0.086 0.000 3.023 6 T HA 0.312 4.661 4.350 -0.001 0.000 0.253 6 T C 0.290 175.015 174.700 0.042 0.000 1.038 6 T CA 0.001 62.148 62.100 0.079 0.000 0.962 6 T CB 0.271 69.201 68.868 0.104 0.000 1.018 6 T HN 0.242 nan 8.240 nan 0.000 0.521 7 V N 1.353 121.284 119.914 0.028 0.000 2.604 7 V HA 0.754 4.873 4.120 -0.001 0.000 0.305 7 V C -0.132 175.966 176.094 0.006 0.000 1.043 7 V CA -0.538 61.771 62.300 0.015 0.000 0.888 7 V CB 1.671 33.495 31.823 0.001 0.000 0.995 7 V HN 0.464 nan 8.190 nan 0.000 0.429 8 T N 1.383 115.943 114.554 0.009 0.000 2.812 8 T HA 0.358 4.707 4.350 -0.001 0.000 0.294 8 T C -1.247 173.457 174.700 0.006 0.000 1.159 8 T CA -0.659 61.441 62.100 0.000 0.000 1.008 8 T CB 1.817 70.683 68.868 -0.003 0.000 1.289 8 T HN 0.661 nan 8.240 nan 0.000 0.514 9 D N 1.576 121.969 120.400 -0.013 0.000 2.488 9 D HA 0.133 4.772 4.640 -0.001 0.000 0.238 9 D C -0.489 175.845 176.300 0.057 0.000 1.138 9 D CA 0.429 54.415 54.000 -0.023 0.000 0.873 9 D CB 0.243 41.013 40.800 -0.051 0.000 1.183 9 D HN 0.414 nan 8.370 nan 0.000 0.458 10 F N 1.596 121.504 119.950 -0.070 0.000 2.438 10 F HA 0.112 4.639 4.527 -0.001 0.000 0.356 10 F C 0.700 176.539 175.800 0.064 0.000 1.099 10 F CA -0.425 57.584 58.000 0.015 0.000 1.185 10 F CB 0.934 39.973 39.000 0.065 0.000 1.115 10 F HN 0.064 nan 8.300 nan 0.000 0.526 11 S N 4.304 119.641 115.700 -0.604 0.000 2.548 11 S HA 0.428 4.897 4.470 -0.001 0.000 0.277 11 S C 0.746 174.900 174.600 -0.744 0.000 1.315 11 S CA 0.446 58.350 58.200 -0.493 0.000 1.050 11 S CB 0.399 63.396 63.200 -0.339 0.000 0.918 11 S HN 1.557 nan 8.310 nan 0.000 0.497 12 G N 3.730 112.355 108.800 -0.293 0.000 2.160 12 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 12 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 12 G C -0.089 174.839 174.900 0.047 0.000 1.022 12 G CA 0.045 45.049 45.100 -0.160 0.000 0.741 12 G HN 0.849 nan 8.290 nan 0.000 0.508 13 F N 1.548 121.510 119.950 0.020 0.000 2.578 13 F HA 0.487 5.014 4.527 -0.001 0.000 0.376 13 F C 0.172 176.066 175.800 0.156 0.000 1.085 13 F CA -0.459 57.697 58.000 0.261 0.000 1.260 13 F CB 0.978 40.107 39.000 0.214 0.000 1.095 13 F HN 0.077 nan 8.300 nan 0.000 0.573 14 D N 4.782 124.835 120.400 -0.579 0.000 2.375 14 D HA 0.244 4.884 4.640 -0.001 0.000 0.259 14 D C 0.990 176.818 176.300 -0.787 0.000 1.235 14 D CA 0.027 53.684 54.000 -0.572 0.000 0.924 14 D CB 1.083 41.767 40.800 -0.192 0.000 1.143 14 D HN 0.712 nan 8.370 nan 0.000 0.529 15 G N 2.951 111.079 108.800 -1.119 0.000 2.442 15 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.219 15 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.219 15 G C 1.536 176.331 174.900 -0.175 0.000 1.141 15 G CA 0.834 45.606 45.100 -0.547 0.000 0.763 15 G HN 0.433 nan 8.290 nan 0.000 0.554 16 R N 0.866 121.267 120.500 -0.164 0.000 2.070 16 R HA 0.086 4.426 4.340 -0.001 0.000 0.233 16 R C 2.869 179.144 176.300 -0.041 0.000 1.137 16 R CA 1.834 57.884 56.100 -0.084 0.000 0.945 16 R CB -0.762 29.482 30.300 -0.094 0.000 0.845 16 R HN 0.241 nan 8.270 nan 0.000 0.430 17 A N 0.557 123.338 122.820 -0.065 0.000 1.902 17 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 17 A C 1.745 179.340 177.584 0.018 0.000 1.181 17 A CA 1.983 54.009 52.037 -0.017 0.000 0.623 17 A CB -0.689 18.294 19.000 -0.029 0.000 0.818 17 A HN 0.412 nan 8.150 nan 0.000 0.443 18 D N 0.015 120.411 120.400 -0.006 0.000 2.117 18 D HA -0.057 4.582 4.640 -0.001 0.000 0.197 18 D C 2.217 178.590 176.300 0.122 0.000 0.987 18 D CA 1.502 55.531 54.000 0.047 0.000 0.829 18 D CB -0.407 40.437 40.800 0.073 0.000 0.961 18 D HN 0.427 nan 8.370 nan 0.000 0.460 19 A N 0.922 123.843 122.820 0.170 0.000 1.972 19 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 19 A C 2.040 179.889 177.584 0.441 0.000 1.169 19 A CA 1.330 53.585 52.037 0.363 0.000 0.635 19 A CB -0.409 18.802 19.000 0.352 0.000 0.810 19 A HN 0.220 nan 8.150 nan 0.000 0.446 20 E N -0.346 120.024 120.200 0.282 0.000 2.072 20 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 20 E C 1.990 178.696 176.600 0.177 0.000 0.985 20 E CA 1.155 57.718 56.400 0.272 0.000 0.801 20 E CB -0.270 29.532 29.700 0.169 0.000 0.750 20 E HN 0.403 nan 8.360 nan 0.000 0.452 21 V N 1.821 121.811 119.914 0.128 0.000 2.287 21 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 21 V C 2.366 178.513 176.094 0.089 0.000 1.053 21 V CA 1.589 63.938 62.300 0.082 0.000 1.027 21 V CB -0.502 31.351 31.823 0.051 0.000 0.646 21 V HN 0.267 nan 8.190 nan 0.000 0.447 22 L N -0.424 120.873 121.223 0.124 0.000 2.046 22 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 22 L C 2.745 179.706 176.870 0.152 0.000 1.077 22 L CA 1.692 56.593 54.840 0.101 0.000 0.747 22 L CB -0.624 41.462 42.059 0.045 0.000 0.896 22 L HN 0.272 nan 8.230 nan 0.000 0.432 23 R N 1.048 121.704 120.500 0.259 0.000 2.081 23 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 23 R C 2.206 178.484 176.300 -0.037 0.000 1.131 23 R CA 1.730 57.871 56.100 0.069 0.000 0.960 23 R CB -0.359 29.691 30.300 -0.416 0.000 0.856 23 R HN 0.221 nan 8.270 nan 0.000 0.436 24 K N -0.642 119.759 120.400 0.001 0.000 2.097 24 K HA -0.040 4.279 4.320 -0.001 0.000 0.205 24 K C 1.745 178.347 176.600 0.002 0.000 1.050 24 K CA 1.351 57.634 56.287 -0.007 0.000 0.938 24 K CB -0.218 32.291 32.500 0.016 0.000 0.718 24 K HN 0.242 nan 8.250 nan 0.000 0.442 25 A N 0.519 123.351 122.820 0.020 0.000 2.067 25 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 25 A C 1.861 179.455 177.584 0.016 0.000 1.158 25 A CA 1.360 53.409 52.037 0.020 0.000 0.661 25 A CB -0.240 18.777 19.000 0.029 0.000 0.801 25 A HN 0.368 nan 8.150 nan 0.000 0.452 26 M N -1.577 118.030 119.600 0.013 0.000 2.638 26 M HA 0.148 4.627 4.480 -0.001 0.000 0.256 26 M C 0.841 177.136 176.300 -0.008 0.000 1.282 26 M CA 0.077 55.382 55.300 0.010 0.000 1.155 26 M CB 0.139 32.751 32.600 0.021 0.000 1.345 26 M HN 0.165 nan 8.290 nan 0.000 0.523 27 K N 2.100 122.482 120.400 -0.031 0.000 2.484 27 K HA 0.265 4.585 4.320 -0.001 0.000 0.280 27 K C 0.269 176.850 176.600 -0.032 0.000 1.013 27 K CA 1.016 57.272 56.287 -0.052 0.000 1.029 27 K CB 0.142 32.585 32.500 -0.095 0.000 0.902 27 K HN 0.347 nan 8.250 nan 0.000 0.481 28 G N 2.337 111.121 108.800 -0.027 0.000 2.685 28 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.387 28 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.387 28 G C -1.009 173.885 174.900 -0.011 0.000 1.324 28 G CA -0.439 44.650 45.100 -0.018 0.000 0.878 28 G HN 0.706 nan 8.290 nan 0.000 0.527 29 L N 1.568 122.786 121.223 -0.008 0.000 2.490 29 L HA 0.523 4.863 4.340 -0.001 0.000 0.274 29 L C 1.514 178.381 176.870 -0.004 0.000 1.201 29 L CA 2.686 57.523 54.840 -0.006 0.000 0.869 29 L CB 0.273 42.329 42.059 -0.005 0.000 1.123 29 L HN 2.881 nan 8.230 nan 0.000 0.484 30 G N 3.398 112.198 108.800 -0.002 0.000 2.698 30 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.233 30 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.233 30 G C -0.453 174.450 174.900 0.005 0.000 1.352 30 G CA -0.303 44.797 45.100 0.000 0.000 0.879 30 G HN 0.977 nan 8.290 nan 0.000 0.567 31 T N -0.164 114.394 114.554 0.008 0.000 2.956 31 T HA 0.495 4.845 4.350 -0.001 0.000 0.312 31 T C -1.274 173.434 174.700 0.013 0.000 1.151 31 T CA -0.212 61.899 62.100 0.018 0.000 1.024 31 T CB 2.082 70.973 68.868 0.038 0.000 1.140 31 T HN 0.756 nan 8.240 nan 0.000 0.473 32 D N 1.657 122.069 120.400 0.019 0.000 2.564 32 D HA 0.248 4.888 4.640 -0.001 0.000 0.226 32 D C 0.863 177.181 176.300 0.030 0.000 1.149 32 D CA -0.373 53.634 54.000 0.012 0.000 0.994 32 D CB 0.680 41.487 40.800 0.012 0.000 1.029 32 D HN 0.425 nan 8.370 nan 0.000 0.517 33 E N 0.854 121.063 120.200 0.015 0.000 2.085 33 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 33 E C 1.347 177.962 176.600 0.024 0.000 0.994 33 E CA 1.060 57.480 56.400 0.033 0.000 0.801 33 E CB 0.190 29.773 29.700 -0.195 0.000 0.743 33 E HN 0.474 nan 8.360 nan 0.000 0.453 34 D N -0.278 120.103 120.400 -0.032 0.000 2.123 34 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 34 D C 1.996 178.309 176.300 0.021 0.000 0.992 34 D CA 1.351 55.340 54.000 -0.017 0.000 0.833 34 D CB -0.223 40.559 40.800 -0.030 0.000 0.954 34 D HN 0.113 nan 8.370 nan 0.000 0.455 35 S N 0.204 115.917 115.700 0.023 0.000 2.368 35 S HA -0.120 4.349 4.470 -0.001 0.000 0.225 35 S C 2.215 176.836 174.600 0.035 0.000 1.030 35 S CA 0.635 58.849 58.200 0.023 0.000 0.999 35 S CB -0.200 63.012 63.200 0.020 0.000 0.844 35 S HN 0.174 nan 8.310 nan 0.000 0.459 36 I N 1.780 122.389 120.570 0.065 0.000 2.142 36 I HA -0.201 3.968 4.170 -0.001 0.000 0.240 36 I C 2.417 178.582 176.117 0.080 0.000 1.078 36 I CA 1.486 62.827 61.300 0.070 0.000 1.343 36 I CB -0.626 37.438 38.000 0.107 0.000 1.046 36 I HN 0.398 nan 8.210 nan 0.000 0.405 37 L N -0.610 120.716 121.223 0.172 0.000 2.046 37 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 37 L C 1.835 178.743 176.870 0.065 0.000 1.077 37 L CA 1.869 56.808 54.840 0.164 0.000 0.747 37 L CB -1.495 40.748 42.059 0.307 0.000 0.896 37 L HN 0.160 nan 8.230 nan 0.000 0.432 38 N N 0.019 118.745 118.700 0.043 0.000 2.205 38 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 38 N C 1.954 177.447 175.510 -0.028 0.000 1.015 38 N CA 1.472 54.526 53.050 0.007 0.000 0.862 38 N CB -0.175 38.313 38.487 0.002 0.000 0.986 38 N HN 0.444 nan 8.380 nan 0.000 0.429 39 L N 0.684 121.888 121.223 -0.031 0.000 2.071 39 L HA 0.002 4.341 4.340 -0.001 0.000 0.201 39 L C 1.917 178.744 176.870 -0.072 0.000 1.076 39 L CA 0.744 55.541 54.840 -0.072 0.000 0.755 39 L CB -0.082 41.948 42.059 -0.048 0.000 0.915 39 L HN 0.140 nan 8.230 nan 0.000 0.445 40 L N -0.332 120.863 121.223 -0.046 0.000 2.131 40 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 40 L C 2.489 179.325 176.870 -0.057 0.000 1.092 40 L CA 1.743 56.549 54.840 -0.056 0.000 0.759 40 L CB -0.902 41.115 42.059 -0.069 0.000 0.903 40 L HN 0.490 nan 8.230 nan 0.000 0.435 41 T N -3.623 110.907 114.554 -0.039 0.000 3.113 41 T HA 0.122 4.472 4.350 -0.001 0.000 0.256 41 T C 1.283 175.967 174.700 -0.028 0.000 1.131 41 T CA 0.595 62.678 62.100 -0.029 0.000 1.074 41 T CB 0.101 68.965 68.868 -0.007 0.000 0.944 41 T HN 0.269 nan 8.240 nan 0.000 0.516 42 A N 0.879 123.668 122.820 -0.051 0.000 2.500 42 A HA 0.484 4.804 4.320 -0.001 0.000 0.267 42 A C 0.538 178.081 177.584 -0.068 0.000 1.290 42 A CA -0.674 51.330 52.037 -0.055 0.000 0.928 42 A CB 0.171 19.106 19.000 -0.110 0.000 1.066 42 A HN 0.216 nan 8.150 nan 0.000 0.516 43 R N 0.458 120.920 120.500 -0.063 0.000 2.686 43 R HA 0.443 4.782 4.340 -0.001 0.000 0.286 43 R C -0.070 176.182 176.300 -0.079 0.000 0.969 43 R CA -0.171 55.887 56.100 -0.069 0.000 0.898 43 R CB 1.617 31.870 30.300 -0.079 0.000 1.183 43 R HN 0.384 nan 8.270 nan 0.000 0.456 44 S N 0.634 116.270 115.700 -0.106 0.000 2.600 44 S HA 0.030 4.499 4.470 -0.001 0.000 0.265 44 S C 1.098 175.628 174.600 -0.116 0.000 1.325 44 S CA -0.471 57.670 58.200 -0.098 0.000 1.002 44 S CB 0.994 64.132 63.200 -0.103 0.000 0.921 44 S HN 0.674 nan 8.310 nan 0.000 0.554 45 N N 1.178 119.823 118.700 -0.092 0.000 2.166 45 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 45 N C 1.819 177.275 175.510 -0.090 0.000 1.019 45 N CA 1.536 54.531 53.050 -0.091 0.000 0.856 45 N CB -0.775 37.666 38.487 -0.077 0.000 0.993 45 N HN 0.794 nan 8.380 nan 0.000 0.426 46 A N 1.023 123.786 122.820 -0.094 0.000 1.877 46 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 46 A C 2.181 179.686 177.584 -0.131 0.000 1.186 46 A CA 1.289 53.272 52.037 -0.090 0.000 0.620 46 A CB -0.634 18.316 19.000 -0.084 0.000 0.822 46 A HN 0.490 nan 8.150 nan 0.000 0.443 47 Q N -0.681 118.966 119.800 -0.254 0.000 2.170 47 Q HA -0.154 4.186 4.340 -0.001 0.000 0.203 47 Q C 2.302 178.220 176.000 -0.136 0.000 0.976 47 Q CA 1.351 56.882 55.803 -0.454 0.000 0.858 47 Q CB -0.187 28.008 28.738 -0.906 0.000 0.907 47 Q HN 0.620 nan 8.270 nan 0.000 0.433 48 R N 0.299 120.741 120.500 -0.098 0.000 2.081 48 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 48 R C 2.249 178.545 176.300 -0.006 0.000 1.131 48 R CA 1.054 57.132 56.100 -0.037 0.000 0.960 48 R CB -0.091 30.164 30.300 -0.075 0.000 0.856 48 R HN 0.270 nan 8.270 nan 0.000 0.436 49 Q N 0.810 120.598 119.800 -0.019 0.000 2.124 49 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 49 Q C 1.982 178.011 176.000 0.049 0.000 0.977 49 Q CA 1.457 57.260 55.803 0.001 0.000 0.850 49 Q CB -0.178 28.554 28.738 -0.011 0.000 0.901 49 Q HN 0.513 nan 8.270 nan 0.000 0.429 50 Q N 0.008 119.860 119.800 0.086 0.000 2.079 50 Q HA -0.043 4.296 4.340 -0.001 0.000 0.200 50 Q C 2.218 178.336 176.000 0.197 0.000 0.974 50 Q CA 0.824 56.727 55.803 0.166 0.000 0.840 50 Q CB -0.057 28.854 28.738 0.287 0.000 0.898 50 Q HN 0.377 nan 8.270 nan 0.000 0.430 51 I N 0.543 121.250 120.570 0.229 0.000 2.286 51 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 51 I C 2.403 178.612 176.117 0.154 0.000 1.115 51 I CA 0.877 62.296 61.300 0.200 0.000 1.392 51 I CB -0.400 37.709 38.000 0.182 0.000 1.065 51 I HN 0.152 nan 8.210 nan 0.000 0.418 52 A N 0.487 123.364 122.820 0.095 0.000 1.902 52 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 52 A C 2.321 179.990 177.584 0.142 0.000 1.181 52 A CA 2.090 54.175 52.037 0.080 0.000 0.623 52 A CB -0.631 18.380 19.000 0.017 0.000 0.818 52 A HN 0.516 nan 8.150 nan 0.000 0.443 53 E N -0.616 119.648 120.200 0.107 0.000 2.106 53 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 53 E C 1.825 178.476 176.600 0.085 0.000 0.984 53 E CA 1.083 57.535 56.400 0.087 0.000 0.806 53 E CB -0.060 29.676 29.700 0.061 0.000 0.750 53 E HN 0.499 nan 8.360 nan 0.000 0.458 54 E N 0.140 120.397 120.200 0.096 0.000 2.077 54 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 54 E C 1.780 178.406 176.600 0.042 0.000 0.989 54 E CA 0.720 57.147 56.400 0.045 0.000 0.800 54 E CB -0.405 29.322 29.700 0.045 0.000 0.746 54 E HN 0.339 nan 8.360 nan 0.000 0.452 55 F N 1.971 121.928 119.950 0.012 0.000 2.102 55 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 55 F C 2.450 178.293 175.800 0.072 0.000 1.105 55 F CA 1.860 59.922 58.000 0.103 0.000 1.239 55 F CB 0.022 39.121 39.000 0.165 0.000 0.991 55 F HN -0.097 nan 8.300 nan 0.000 0.474 56 K N -0.699 119.844 120.400 0.239 0.000 2.097 56 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 56 K C 1.911 178.489 176.600 -0.037 0.000 1.050 56 K CA 1.797 58.153 56.287 0.114 0.000 0.938 56 K CB -0.287 32.296 32.500 0.138 0.000 0.718 56 K HN 0.230 nan 8.250 nan 0.000 0.442 57 T N 1.510 116.024 114.554 -0.067 0.000 2.788 57 T HA -0.084 4.265 4.350 -0.001 0.000 0.268 57 T C 1.702 176.261 174.700 -0.235 0.000 1.044 57 T CA 1.110 63.141 62.100 -0.114 0.000 1.139 57 T CB -0.040 68.774 68.868 -0.089 0.000 0.867 57 T HN 0.145 nan 8.240 nan 0.000 0.454 58 L N -0.694 120.266 121.223 -0.437 0.000 2.044 58 L HA 0.072 4.411 4.340 -0.001 0.000 0.205 58 L C 1.813 178.186 176.870 -0.828 0.000 1.075 58 L CA 1.327 55.696 54.840 -0.785 0.000 0.747 58 L CB -0.235 40.995 42.059 -1.380 0.000 0.903 58 L HN 0.265 nan 8.230 nan 0.000 0.435 59 F N -1.224 118.565 119.950 -0.268 0.000 2.720 59 F HA 0.354 4.881 4.527 -0.001 0.000 0.301 59 F C 1.725 177.417 175.800 -0.181 0.000 1.103 59 F CA 0.232 58.063 58.000 -0.282 0.000 1.291 59 F CB -0.379 38.307 39.000 -0.523 0.000 1.086 59 F HN 0.082 nan 8.300 nan 0.000 0.592 60 G N 1.250 110.044 108.800 -0.010 0.000 2.153 60 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.252 60 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.252 60 G C 0.400 175.338 174.900 0.063 0.000 0.994 60 G CA -0.020 45.093 45.100 0.021 0.000 0.698 60 G HN 0.374 nan 8.290 nan 0.000 0.521 61 R N -0.004 120.553 120.500 0.096 0.000 2.732 61 R HA 0.479 4.819 4.340 -0.001 0.000 0.278 61 R C -0.842 175.659 176.300 0.336 0.000 0.976 61 R CA -0.817 55.393 56.100 0.182 0.000 0.963 61 R CB 1.200 31.613 30.300 0.189 0.000 1.150 61 R HN 0.216 nan 8.270 nan 0.000 0.478 62 D N 2.672 123.236 120.400 0.273 0.000 2.313 62 D HA 0.005 4.644 4.640 -0.001 0.000 0.239 62 D C 0.855 177.257 176.300 0.169 0.000 1.142 62 D CA -0.289 53.841 54.000 0.218 0.000 0.847 62 D CB 1.405 42.265 40.800 0.100 0.000 1.082 62 D HN 0.246 nan 8.370 nan 0.000 0.480 63 L N 5.317 126.558 121.223 0.030 0.000 1.990 63 L HA -0.220 4.119 4.340 -0.001 0.000 0.213 63 L C 2.062 178.760 176.870 -0.287 0.000 1.072 63 L CA 1.838 56.373 54.840 -0.508 0.000 0.755 63 L CB -0.575 41.110 42.059 -0.623 0.000 0.889 63 L HN 0.426 nan 8.230 nan 0.000 0.432 64 V N 0.309 120.126 119.914 -0.162 0.000 2.343 64 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 64 V C 2.401 178.440 176.094 -0.092 0.000 1.051 64 V CA 1.893 64.114 62.300 -0.132 0.000 1.036 64 V CB -0.979 30.781 31.823 -0.105 0.000 0.654 64 V HN 0.527 nan 8.190 nan 0.000 0.451 65 N N 0.308 118.979 118.700 -0.048 0.000 2.166 65 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 65 N C 1.541 177.040 175.510 -0.018 0.000 1.019 65 N CA 1.572 54.610 53.050 -0.020 0.000 0.856 65 N CB -0.397 38.097 38.487 0.012 0.000 0.993 65 N HN 0.473 nan 8.380 nan 0.000 0.426 66 D N 0.476 120.866 120.400 -0.016 0.000 2.144 66 D HA -0.016 4.624 4.640 -0.001 0.000 0.200 66 D C 1.970 178.243 176.300 -0.044 0.000 0.978 66 D CA 0.708 54.706 54.000 -0.004 0.000 0.833 66 D CB -0.104 40.722 40.800 0.044 0.000 0.961 66 D HN 0.277 nan 8.370 nan 0.000 0.470 67 M N -0.024 119.518 119.600 -0.097 0.000 2.319 67 M HA -0.062 4.417 4.480 -0.001 0.000 0.265 67 M C 1.865 178.121 176.300 -0.073 0.000 1.068 67 M CA 0.979 56.221 55.300 -0.098 0.000 1.118 67 M CB -0.006 32.502 32.600 -0.153 0.000 1.395 67 M HN -0.096 nan 8.290 nan 0.000 0.435 68 K N -0.322 120.037 120.400 -0.068 0.000 2.155 68 K HA -0.023 4.297 4.320 -0.001 0.000 0.203 68 K C 2.080 178.664 176.600 -0.027 0.000 1.052 68 K CA 1.106 57.362 56.287 -0.052 0.000 0.948 68 K CB 0.026 32.498 32.500 -0.047 0.000 0.728 68 K HN 0.173 nan 8.250 nan 0.000 0.448 69 S N 1.016 116.706 115.700 -0.018 0.000 2.377 69 S HA -0.060 4.409 4.470 -0.001 0.000 0.223 69 S C 1.640 176.241 174.600 0.002 0.000 1.030 69 S CA 0.914 59.111 58.200 -0.005 0.000 0.970 69 S CB 0.031 63.232 63.200 0.002 0.000 0.830 69 S HN 0.270 nan 8.310 nan 0.000 0.473 70 E N 0.730 120.932 120.200 0.003 0.000 2.158 70 E HA 0.085 4.435 4.350 -0.001 0.000 0.191 70 E C 0.608 177.231 176.600 0.038 0.000 0.982 70 E CA 0.433 56.843 56.400 0.017 0.000 0.823 70 E CB -0.055 29.656 29.700 0.018 0.000 0.766 70 E HN 0.441 nan 8.360 nan 0.000 0.468 71 L N -0.376 120.868 121.223 0.036 0.000 2.416 71 L HA 0.432 4.772 4.340 -0.001 0.000 0.263 71 L C 0.545 177.446 176.870 0.050 0.000 1.065 71 L CA -0.405 54.483 54.840 0.080 0.000 0.798 71 L CB 1.535 43.626 42.059 0.053 0.000 1.267 71 L HN -0.139 nan 8.230 nan 0.000 0.467 72 T N -1.301 113.303 114.554 0.083 0.000 2.739 72 T HA 0.585 4.935 4.350 -0.001 0.000 0.303 72 T C -0.173 174.552 174.700 0.041 0.000 1.389 72 T CA 0.411 62.534 62.100 0.038 0.000 1.001 72 T CB 1.211 70.095 68.868 0.026 0.000 1.436 72 T HN 1.153 nan 8.240 nan 0.000 0.500 73 G N 2.426 111.222 108.800 -0.006 0.000 2.578 73 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.275 73 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.275 73 G C 0.619 175.465 174.900 -0.090 0.000 1.271 73 G CA 0.638 45.712 45.100 -0.044 0.000 0.941 73 G HN 0.809 nan 8.290 nan 0.000 0.564 74 K N -0.638 119.640 120.400 -0.204 0.000 2.148 74 K HA -0.006 4.314 4.320 -0.001 0.000 0.204 74 K C 2.233 178.700 176.600 -0.221 0.000 1.050 74 K CA 1.874 57.910 56.287 -0.417 0.000 0.942 74 K CB -0.460 31.403 32.500 -1.062 0.000 0.724 74 K HN 0.452 nan 8.250 nan 0.000 0.446 75 F N 2.676 122.528 119.950 -0.164 0.000 2.126 75 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 75 F C 2.372 178.178 175.800 0.010 0.000 1.096 75 F CA 1.732 59.755 58.000 0.037 0.000 1.255 75 F CB -0.282 38.742 39.000 0.039 0.000 0.997 75 F HN 0.188 nan 8.300 nan 0.000 0.479 76 E N 0.282 120.415 120.200 -0.111 0.000 2.051 76 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 76 E C 2.221 178.716 176.600 -0.176 0.000 0.991 76 E CA 1.476 57.756 56.400 -0.201 0.000 0.799 76 E CB -0.165 29.485 29.700 -0.084 0.000 0.748 76 E HN 0.424 nan 8.360 nan 0.000 0.449 77 K N 0.188 120.523 120.400 -0.109 0.000 2.103 77 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 77 K C 2.258 178.835 176.600 -0.038 0.000 1.048 77 K CA 1.179 57.427 56.287 -0.066 0.000 0.930 77 K CB -0.209 32.256 32.500 -0.057 0.000 0.716 77 K HN 0.173 nan 8.250 nan 0.000 0.444 78 L N 1.153 122.359 121.223 -0.028 0.000 2.072 78 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 78 L C 1.875 178.669 176.870 -0.128 0.000 1.079 78 L CA 1.492 56.338 54.840 0.010 0.000 0.752 78 L CB -0.242 41.910 42.059 0.155 0.000 0.906 78 L HN 0.067 nan 8.230 nan 0.000 0.436 79 I N -0.870 119.537 120.570 -0.272 0.000 2.315 79 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 79 I C 2.550 178.531 176.117 -0.227 0.000 1.117 79 I CA 1.082 62.194 61.300 -0.313 0.000 1.404 79 I CB -1.156 36.554 38.000 -0.483 0.000 1.071 79 I HN 0.119 nan 8.210 nan 0.000 0.419 80 V N 1.429 121.227 119.914 -0.193 0.000 2.295 80 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 80 V C 2.830 178.814 176.094 -0.182 0.000 1.049 80 V CA 1.810 64.010 62.300 -0.167 0.000 1.024 80 V CB -1.126 30.622 31.823 -0.125 0.000 0.648 80 V HN 0.448 nan 8.190 nan 0.000 0.447 81 A N -0.520 122.216 122.820 -0.139 0.000 1.933 81 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 81 A C 2.104 179.455 177.584 -0.388 0.000 1.175 81 A CA 1.592 53.513 52.037 -0.194 0.000 0.628 81 A CB -0.517 18.474 19.000 -0.016 0.000 0.814 81 A HN 0.414 nan 8.150 nan 0.000 0.444 82 L N -1.020 120.043 121.223 -0.266 0.000 2.201 82 L HA -0.049 4.290 4.340 -0.001 0.000 0.212 82 L C 2.264 178.998 176.870 -0.226 0.000 1.105 82 L CA 1.446 56.139 54.840 -0.245 0.000 0.775 82 L CB -0.500 41.453 42.059 -0.176 0.000 0.913 82 L HN 0.298 nan 8.230 nan 0.000 0.440 83 M N -1.358 118.113 119.600 -0.214 0.000 2.447 83 M HA 0.006 4.486 4.480 -0.001 0.000 0.264 83 M C 0.853 177.049 176.300 -0.174 0.000 1.095 83 M CA 0.233 55.427 55.300 -0.177 0.000 1.125 83 M CB -0.682 31.819 32.600 -0.167 0.000 1.389 83 M HN -0.069 nan 8.290 nan 0.000 0.459 84 K N 2.073 122.339 120.400 -0.223 0.000 2.447 84 K HA 0.078 4.398 4.320 -0.001 0.000 0.281 84 K C -2.378 174.153 176.600 -0.115 0.000 1.031 84 K CA -1.233 54.946 56.287 -0.179 0.000 1.019 84 K CB 0.146 32.538 32.500 -0.180 0.000 0.918 84 K HN -0.066 nan 8.250 nan 0.000 0.476 85 P HA -0.006 nan 4.420 nan 0.000 0.265 85 P C 0.020 177.337 177.300 0.027 0.000 1.193 85 P CA 0.200 63.286 63.100 -0.023 0.000 0.765 85 P CB 0.856 32.550 31.700 -0.009 0.000 0.823 86 S N 2.912 118.622 115.700 0.017 0.000 2.380 86 S HA -0.260 4.209 4.470 -0.001 0.000 0.229 86 S C 1.780 176.449 174.600 0.115 0.000 1.043 86 S CA 1.401 59.640 58.200 0.065 0.000 1.038 86 S CB -0.500 62.721 63.200 0.036 0.000 0.872 86 S HN 0.543 nan 8.310 nan 0.000 0.456 87 R N 0.544 121.093 120.500 0.082 0.000 2.189 87 R HA 0.065 4.405 4.340 -0.001 0.000 0.223 87 R C 1.395 177.764 176.300 0.115 0.000 1.092 87 R CA 0.848 57.000 56.100 0.087 0.000 0.989 87 R CB -0.078 30.255 30.300 0.055 0.000 0.876 87 R HN 0.398 nan 8.270 nan 0.000 0.457 88 L N -1.286 120.016 121.223 0.133 0.000 2.638 88 L HA 0.070 4.409 4.340 -0.001 0.000 0.232 88 L C 1.529 178.568 176.870 0.281 0.000 1.099 88 L CA -0.241 54.698 54.840 0.166 0.000 0.883 88 L CB -0.212 41.907 42.059 0.099 0.000 1.136 88 L HN 0.092 nan 8.230 nan 0.000 0.492 89 Y N 1.981 122.357 120.300 0.128 0.000 2.128 89 Y HA -0.300 4.249 4.550 -0.001 0.000 0.284 89 Y C 2.189 178.250 175.900 0.267 0.000 1.154 89 Y CA 1.729 59.937 58.100 0.180 0.000 1.149 89 Y CB -0.113 38.415 38.460 0.113 0.000 0.976 89 Y HN 0.197 nan 8.280 nan 0.000 0.505 90 D N -0.340 120.127 120.400 0.112 0.000 2.097 90 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 90 D C 2.328 178.694 176.300 0.110 0.000 0.989 90 D CA 1.530 55.541 54.000 0.019 0.000 0.827 90 D CB -0.665 40.179 40.800 0.073 0.000 0.966 90 D HN 0.421 nan 8.370 nan 0.000 0.456 91 A N 0.185 123.147 122.820 0.236 0.000 1.908 91 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 91 A C 2.224 180.079 177.584 0.450 0.000 1.181 91 A CA 1.628 53.915 52.037 0.416 0.000 0.627 91 A CB -1.156 18.121 19.000 0.463 0.000 0.818 91 A HN 0.393 nan 8.150 nan 0.000 0.445 92 Y N 0.637 121.096 120.300 0.264 0.000 2.128 92 Y HA -0.195 4.354 4.550 -0.001 0.000 0.284 92 Y C 2.304 178.266 175.900 0.103 0.000 1.154 92 Y CA 2.225 60.460 58.100 0.224 0.000 1.149 92 Y CB -0.140 38.447 38.460 0.212 0.000 0.976 92 Y HN 0.317 nan 8.280 nan 0.000 0.505 93 E N 0.370 120.518 120.200 -0.087 0.000 2.150 93 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 93 E C 2.314 178.862 176.600 -0.088 0.000 0.985 93 E CA 1.202 57.507 56.400 -0.159 0.000 0.814 93 E CB -0.336 29.255 29.700 -0.182 0.000 0.752 93 E HN 0.566 nan 8.360 nan 0.000 0.466 94 L N 0.583 121.791 121.223 -0.025 0.000 2.056 94 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 94 L C 2.526 179.400 176.870 0.007 0.000 1.078 94 L CA 1.023 55.856 54.840 -0.011 0.000 0.749 94 L CB -0.355 41.702 42.059 -0.003 0.000 0.901 94 L HN 0.028 nan 8.230 nan 0.000 0.433 95 K N -0.172 120.249 120.400 0.035 0.000 2.063 95 K HA -0.266 4.053 4.320 -0.001 0.000 0.208 95 K C 2.156 178.669 176.600 -0.144 0.000 1.048 95 K CA 1.690 57.899 56.287 -0.131 0.000 0.928 95 K CB -0.488 31.606 32.500 -0.677 0.000 0.713 95 K HN 0.366 nan 8.250 nan 0.000 0.442 96 H N -1.220 117.658 119.070 -0.319 0.000 2.421 96 H HA -0.056 4.499 4.556 -0.001 0.000 0.298 96 H C 1.421 176.675 175.328 -0.123 0.000 1.087 96 H CA 1.037 56.925 56.048 -0.267 0.000 1.330 96 H CB 0.175 29.721 29.762 -0.361 0.000 1.388 96 H HN 0.349 nan 8.280 nan 0.000 0.526 97 A N 0.475 123.211 122.820 -0.139 0.000 2.066 97 A HA 0.015 4.335 4.320 -0.001 0.000 0.218 97 A C 2.150 179.672 177.584 -0.103 0.000 1.157 97 A CA 0.552 52.492 52.037 -0.163 0.000 0.670 97 A CB -0.165 18.767 19.000 -0.114 0.000 0.804 97 A HN 0.424 nan 8.150 nan 0.000 0.453 98 L N -0.349 120.831 121.223 -0.070 0.000 2.640 98 L HA 0.101 4.440 4.340 -0.001 0.000 0.230 98 L C 0.427 177.275 176.870 -0.037 0.000 1.123 98 L CA -0.256 54.558 54.840 -0.043 0.000 0.900 98 L CB -0.051 41.998 42.059 -0.018 0.000 1.146 98 L HN 0.310 nan 8.230 nan 0.000 0.484 99 K N 0.905 121.278 120.400 -0.045 0.000 2.326 99 K HA 0.552 4.871 4.320 -0.001 0.000 0.275 99 K C 0.498 177.086 176.600 -0.020 0.000 1.018 99 K CA 0.480 56.752 56.287 -0.027 0.000 0.962 99 K CB 0.411 32.912 32.500 0.001 0.000 0.953 99 K HN 0.090 nan 8.250 nan 0.000 0.475 100 G N 1.224 110.017 108.800 -0.013 0.000 2.725 100 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.220 100 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.220 100 G C 0.652 175.544 174.900 -0.013 0.000 1.357 100 G CA 0.073 45.167 45.100 -0.010 0.000 0.866 100 G HN 1.069 nan 8.290 nan 0.000 0.548 101 A N -0.274 122.540 122.820 -0.011 0.000 1.898 101 A HA 0.493 4.813 4.320 -0.001 0.000 0.216 101 A C 2.211 179.786 177.584 -0.015 0.000 1.181 101 A CA 2.467 54.497 52.037 -0.012 0.000 0.620 101 A CB -0.909 18.085 19.000 -0.010 0.000 0.819 101 A HN 2.447 nan 8.150 nan 0.000 0.442 102 G N -1.615 107.173 108.800 -0.020 0.000 2.631 102 G HA2 0.455 4.415 3.960 -0.001 0.000 0.271 102 G HA3 0.455 4.415 3.960 -0.001 0.000 0.271 102 G C -0.432 174.450 174.900 -0.030 0.000 1.302 102 G CA 0.570 45.655 45.100 -0.025 0.000 1.002 102 G HN 0.303 nan 8.290 nan 0.000 0.519 103 T N -0.270 114.264 114.554 -0.033 0.000 3.041 103 T HA 0.266 4.615 4.350 -0.001 0.000 0.321 103 T C -1.469 173.204 174.700 -0.045 0.000 1.184 103 T CA -0.517 61.563 62.100 -0.033 0.000 1.050 103 T CB 1.987 70.852 68.868 -0.005 0.000 1.159 103 T HN 0.415 nan 8.240 nan 0.000 0.469 104 D N 2.021 122.383 120.400 -0.064 0.000 2.524 104 D HA 0.271 4.911 4.640 -0.001 0.000 0.222 104 D C 0.961 177.236 176.300 -0.042 0.000 1.142 104 D CA -0.367 53.588 54.000 -0.076 0.000 0.973 104 D CB 0.807 41.529 40.800 -0.129 0.000 1.025 104 D HN 0.429 nan 8.370 nan 0.000 0.519 105 E N 1.583 121.773 120.200 -0.017 0.000 2.097 105 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 105 E C 1.946 178.570 176.600 0.039 0.000 1.000 105 E CA 1.464 57.888 56.400 0.040 0.000 0.804 105 E CB -0.023 29.633 29.700 -0.074 0.000 0.740 105 E HN 0.587 nan 8.360 nan 0.000 0.454 106 K N 0.345 120.733 120.400 -0.021 0.000 2.152 106 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 106 K C 1.942 178.542 176.600 0.001 0.000 1.048 106 K CA 1.553 57.835 56.287 -0.008 0.000 0.933 106 K CB -0.330 32.148 32.500 -0.036 0.000 0.721 106 K HN 0.008 nan 8.250 nan 0.000 0.447 107 V N 2.179 122.066 119.914 -0.045 0.000 2.323 107 V HA -0.181 3.938 4.120 -0.001 0.000 0.244 107 V C 2.437 178.525 176.094 -0.010 0.000 1.041 107 V CA 1.369 63.631 62.300 -0.063 0.000 1.025 107 V CB -0.495 31.248 31.823 -0.133 0.000 0.656 107 V HN 0.276 nan 8.190 nan 0.000 0.451 108 L N -0.201 121.027 121.223 0.009 0.000 2.012 108 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 108 L C 2.649 179.548 176.870 0.049 0.000 1.073 108 L CA 2.088 56.938 54.840 0.016 0.000 0.748 108 L CB -1.213 40.866 42.059 0.033 0.000 0.891 108 L HN 0.345 nan 8.230 nan 0.000 0.431 109 T N -0.968 113.656 114.554 0.117 0.000 2.708 109 T HA -0.240 4.110 4.350 -0.001 0.000 0.266 109 T C 1.787 176.560 174.700 0.121 0.000 1.037 109 T CA 1.595 63.778 62.100 0.138 0.000 1.146 109 T CB -0.161 68.816 68.868 0.181 0.000 0.865 109 T HN 0.380 nan 8.240 nan 0.000 0.435 110 E N 0.500 120.789 120.200 0.149 0.000 2.038 110 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 110 E C 2.178 178.891 176.600 0.189 0.000 1.000 110 E CA 1.279 57.819 56.400 0.234 0.000 0.803 110 E CB -0.218 29.573 29.700 0.151 0.000 0.750 110 E HN 0.491 nan 8.360 nan 0.000 0.448 111 I N 0.667 121.294 120.570 0.096 0.000 2.193 111 I HA -0.247 3.922 4.170 -0.001 0.000 0.240 111 I C 2.475 178.623 176.117 0.052 0.000 1.084 111 I CA 0.884 62.226 61.300 0.070 0.000 1.365 111 I CB -0.205 37.810 38.000 0.024 0.000 1.064 111 I HN 0.190 nan 8.210 nan 0.000 0.410 112 I N 0.851 121.435 120.570 0.023 0.000 2.394 112 I HA -0.230 3.940 4.170 -0.001 0.000 0.251 112 I C 2.666 178.782 176.117 -0.000 0.000 1.136 112 I CA 1.157 62.456 61.300 -0.002 0.000 1.425 112 I CB -0.406 37.572 38.000 -0.038 0.000 1.079 112 I HN 0.181 nan 8.210 nan 0.000 0.425 113 A N 0.372 123.193 122.820 0.002 0.000 1.970 113 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 113 A C 2.353 179.912 177.584 -0.041 0.000 1.170 113 A CA 1.509 53.520 52.037 -0.044 0.000 0.645 113 A CB -0.384 18.547 19.000 -0.115 0.000 0.816 113 A HN 0.478 nan 8.150 nan 0.000 0.447 114 S N -1.494 114.227 115.700 0.034 0.000 2.535 114 S HA 0.288 4.758 4.470 -0.001 0.000 0.214 114 S C 0.672 175.329 174.600 0.096 0.000 0.980 114 S CA -0.415 57.843 58.200 0.097 0.000 0.907 114 S CB 0.053 63.416 63.200 0.271 0.000 0.790 114 S HN 0.273 nan 8.310 nan 0.000 0.510 115 R N 3.269 123.811 120.500 0.070 0.000 2.459 115 R HA 0.491 4.830 4.340 -0.001 0.000 0.281 115 R C 0.627 176.956 176.300 0.048 0.000 1.050 115 R CA -0.101 56.038 56.100 0.065 0.000 1.055 115 R CB 0.736 31.070 30.300 0.057 0.000 1.045 115 R HN 0.471 nan 8.270 nan 0.000 0.495 116 T N -0.458 114.126 114.554 0.050 0.000 2.788 116 T HA 0.213 4.563 4.350 -0.001 0.000 0.287 116 T C -1.687 173.031 174.700 0.031 0.000 1.007 116 T CA -1.424 60.699 62.100 0.039 0.000 1.005 116 T CB 0.809 69.702 68.868 0.042 0.000 1.012 116 T HN 0.273 nan 8.240 nan 0.000 0.530 117 P HA -0.027 nan 4.420 nan 0.000 0.217 117 P C 1.278 178.591 177.300 0.021 0.000 1.150 117 P CA 0.925 64.036 63.100 0.018 0.000 0.832 117 P CB 0.050 31.758 31.700 0.013 0.000 0.787 118 E N -0.347 119.869 120.200 0.025 0.000 2.106 118 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 118 E C 1.903 178.523 176.600 0.034 0.000 0.984 118 E CA 1.112 57.529 56.400 0.028 0.000 0.806 118 E CB -0.654 29.063 29.700 0.028 0.000 0.750 118 E HN 0.400 nan 8.360 nan 0.000 0.458 119 E N 0.132 120.356 120.200 0.040 0.000 2.106 119 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 119 E C 2.039 178.667 176.600 0.045 0.000 0.984 119 E CA 0.660 57.089 56.400 0.049 0.000 0.806 119 E CB -0.086 29.648 29.700 0.057 0.000 0.750 119 E HN 0.229 nan 8.360 nan 0.000 0.458 120 L N 0.523 121.766 121.223 0.034 0.000 2.093 120 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 120 L C 2.582 179.467 176.870 0.024 0.000 1.085 120 L CA 1.028 55.882 54.840 0.023 0.000 0.755 120 L CB -0.320 41.744 42.059 0.009 0.000 0.904 120 L HN 0.064 nan 8.230 nan 0.000 0.435 121 R N -0.071 120.444 120.500 0.025 0.000 2.081 121 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 121 R C 2.441 178.764 176.300 0.039 0.000 1.131 121 R CA 1.378 57.494 56.100 0.027 0.000 0.960 121 R CB -0.462 29.851 30.300 0.023 0.000 0.856 121 R HN 0.351 nan 8.270 nan 0.000 0.436 122 A N 1.227 124.073 122.820 0.044 0.000 1.902 122 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 122 A C 2.150 179.777 177.584 0.073 0.000 1.181 122 A CA 1.237 53.307 52.037 0.054 0.000 0.623 122 A CB -0.467 18.565 19.000 0.055 0.000 0.818 122 A HN 0.176 nan 8.150 nan 0.000 0.443 123 I N -0.530 120.085 120.570 0.076 0.000 2.142 123 I HA -0.290 3.880 4.170 -0.001 0.000 0.240 123 I C 2.479 178.670 176.117 0.124 0.000 1.078 123 I CA 1.763 63.125 61.300 0.104 0.000 1.343 123 I CB -0.311 37.737 38.000 0.079 0.000 1.046 123 I HN 0.264 nan 8.210 nan 0.000 0.405 124 K N 0.336 120.780 120.400 0.074 0.000 2.074 124 K HA -0.254 4.066 4.320 -0.001 0.000 0.209 124 K C 2.206 178.883 176.600 0.128 0.000 1.048 124 K CA 1.571 57.902 56.287 0.073 0.000 0.926 124 K CB -0.206 32.310 32.500 0.026 0.000 0.713 124 K HN 0.388 nan 8.250 nan 0.000 0.444 125 Q N -0.104 119.754 119.800 0.096 0.000 2.016 125 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 125 Q C 2.304 178.362 176.000 0.096 0.000 0.978 125 Q CA 1.457 57.311 55.803 0.085 0.000 0.833 125 Q CB -0.192 28.579 28.738 0.056 0.000 0.895 125 Q HN 0.375 nan 8.270 nan 0.000 0.427 126 A N 0.269 123.149 122.820 0.101 0.000 1.908 126 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 126 A C 1.909 179.548 177.584 0.090 0.000 1.181 126 A CA 1.532 53.616 52.037 0.078 0.000 0.627 126 A CB -0.989 18.066 19.000 0.091 0.000 0.818 126 A HN 0.531 nan 8.150 nan 0.000 0.445 127 Y N 0.337 120.682 120.300 0.076 0.000 2.128 127 Y HA -0.238 4.311 4.550 -0.001 0.000 0.284 127 Y C 2.362 178.345 175.900 0.139 0.000 1.154 127 Y CA 2.438 60.642 58.100 0.174 0.000 1.149 127 Y CB -0.270 38.305 38.460 0.192 0.000 0.976 127 Y HN 0.486 nan 8.280 nan 0.000 0.505 128 E N -0.191 120.174 120.200 0.275 0.000 2.107 128 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 128 E C 1.950 178.558 176.600 0.014 0.000 0.982 128 E CA 1.381 57.877 56.400 0.160 0.000 0.809 128 E CB -0.037 29.761 29.700 0.163 0.000 0.756 128 E HN 0.651 nan 8.360 nan 0.000 0.459 129 E N 0.067 120.258 120.200 -0.014 0.000 2.150 129 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 129 E C 1.930 178.437 176.600 -0.156 0.000 0.985 129 E CA 0.760 57.124 56.400 -0.059 0.000 0.814 129 E CB 0.090 29.767 29.700 -0.038 0.000 0.752 129 E HN 0.205 nan 8.360 nan 0.000 0.466 130 E N -0.126 119.891 120.200 -0.306 0.000 2.122 130 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 130 E C 1.277 177.449 176.600 -0.712 0.000 0.977 130 E CA 0.938 56.988 56.400 -0.583 0.000 0.820 130 E CB 0.147 29.302 29.700 -0.908 0.000 0.770 130 E HN 0.398 nan 8.360 nan 0.000 0.462 131 Y N -0.693 119.481 120.300 -0.209 0.000 2.444 131 Y HA 0.339 4.889 4.550 -0.001 0.000 0.249 131 Y C 1.416 177.235 175.900 -0.135 0.000 1.134 131 Y CA 0.193 58.157 58.100 -0.226 0.000 1.261 131 Y CB 0.634 38.820 38.460 -0.457 0.000 1.143 131 Y HN 0.066 nan 8.280 nan 0.000 0.523 132 G N 1.399 110.196 108.800 -0.006 0.000 2.198 132 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 132 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 132 G C 0.002 174.941 174.900 0.064 0.000 1.025 132 G CA 0.516 45.632 45.100 0.026 0.000 0.769 132 G HN 0.564 nan 8.290 nan 0.000 0.507 133 S N -1.381 114.384 115.700 0.107 0.000 2.579 133 S HA 0.635 5.105 4.470 -0.001 0.000 0.272 133 S C -0.677 174.093 174.600 0.283 0.000 1.141 133 S CA -0.596 57.702 58.200 0.163 0.000 0.843 133 S CB 1.980 65.279 63.200 0.166 0.000 1.122 133 S HN 0.575 nan 8.310 nan 0.000 0.468 134 N N 0.951 119.780 118.700 0.215 0.000 2.458 134 N HA 0.107 4.846 4.740 -0.001 0.000 0.270 134 N C 0.828 176.412 175.510 0.122 0.000 1.102 134 N CA -0.457 52.700 53.050 0.178 0.000 0.967 134 N CB 1.130 39.666 38.487 0.082 0.000 1.078 134 N HN 0.674 nan 8.380 nan 0.000 0.471 135 L N 5.041 126.239 121.223 -0.042 0.000 1.990 135 L HA -0.165 4.174 4.340 -0.001 0.000 0.213 135 L C 2.258 178.974 176.870 -0.256 0.000 1.072 135 L CA 1.959 56.496 54.840 -0.504 0.000 0.755 135 L CB -0.785 40.889 42.059 -0.641 0.000 0.889 135 L HN 0.759 nan 8.230 nan 0.000 0.432 136 E N -0.877 119.238 120.200 -0.143 0.000 2.058 136 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 136 E C 1.794 178.348 176.600 -0.077 0.000 0.997 136 E CA 1.655 57.992 56.400 -0.105 0.000 0.801 136 E CB -0.105 29.554 29.700 -0.068 0.000 0.746 136 E HN 0.579 nan 8.360 nan 0.000 0.450 137 D N 0.776 121.151 120.400 -0.041 0.000 2.104 137 D HA -0.173 4.467 4.640 -0.001 0.000 0.194 137 D C 1.617 177.905 176.300 -0.020 0.000 0.994 137 D CA 1.324 55.314 54.000 -0.018 0.000 0.830 137 D CB -0.417 40.391 40.800 0.013 0.000 0.959 137 D HN 0.259 nan 8.370 nan 0.000 0.452 138 D N -0.045 120.346 120.400 -0.014 0.000 2.144 138 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 138 D C 2.303 178.575 176.300 -0.046 0.000 0.978 138 D CA 0.313 54.309 54.000 -0.006 0.000 0.833 138 D CB -0.296 40.532 40.800 0.046 0.000 0.961 138 D HN 0.082 nan 8.370 nan 0.000 0.470 139 V N 0.703 120.562 119.914 -0.093 0.000 2.343 139 V HA -0.190 3.930 4.120 -0.001 0.000 0.247 139 V C 2.646 178.688 176.094 -0.086 0.000 1.051 139 V CA 0.968 63.205 62.300 -0.105 0.000 1.036 139 V CB -0.364 31.370 31.823 -0.149 0.000 0.654 139 V HN 0.058 nan 8.190 nan 0.000 0.451 140 V N 0.910 120.777 119.914 -0.079 0.000 2.407 140 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 140 V C 2.582 178.649 176.094 -0.045 0.000 1.055 140 V CA 2.146 64.405 62.300 -0.067 0.000 1.049 140 V CB -1.269 30.519 31.823 -0.057 0.000 0.662 140 V HN 0.630 nan 8.190 nan 0.000 0.455 141 G N -0.836 107.945 108.800 -0.033 0.000 2.443 141 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 141 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 141 G C 1.041 175.932 174.900 -0.015 0.000 1.131 141 G CA 0.878 45.967 45.100 -0.020 0.000 0.775 141 G HN 0.522 nan 8.290 nan 0.000 0.547 142 D N -0.506 119.884 120.400 -0.016 0.000 2.369 142 D HA 0.164 4.804 4.640 -0.001 0.000 0.211 142 D C 1.271 177.582 176.300 0.017 0.000 1.077 142 D CA 0.487 54.485 54.000 -0.003 0.000 0.842 142 D CB 0.693 41.490 40.800 -0.005 0.000 0.947 142 D HN 0.423 nan 8.370 nan 0.000 0.509 143 T N -2.519 112.040 114.554 0.009 0.000 2.864 143 T HA 0.759 5.108 4.350 -0.001 0.000 0.289 143 T C -0.151 174.562 174.700 0.023 0.000 1.082 143 T CA -0.711 61.420 62.100 0.051 0.000 1.009 143 T CB 2.375 71.257 68.868 0.022 0.000 1.234 143 T HN -0.051 nan 8.240 nan 0.000 0.526 144 S N -1.125 114.611 115.700 0.059 0.000 2.656 144 S HA 0.833 5.302 4.470 -0.001 0.000 0.273 144 S C 0.589 175.196 174.600 0.011 0.000 1.168 144 S CA -0.046 58.158 58.200 0.006 0.000 0.817 144 S CB 0.893 64.089 63.200 -0.006 0.000 1.146 144 S HN 2.534 nan 8.310 nan 0.000 0.475 145 G N 0.793 109.549 108.800 -0.073 0.000 2.575 145 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.267 145 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.267 145 G C 0.226 175.026 174.900 -0.166 0.000 1.264 145 G CA 0.641 45.651 45.100 -0.151 0.000 0.935 145 G HN 1.168 nan 8.290 nan 0.000 0.568 146 Y N -0.829 119.485 120.300 0.024 0.000 2.352 146 Y HA -0.006 4.544 4.550 -0.001 0.000 0.292 146 Y C 2.603 178.533 175.900 0.051 0.000 1.136 146 Y CA 2.063 60.175 58.100 0.020 0.000 1.227 146 Y CB -0.276 38.186 38.460 0.005 0.000 0.991 146 Y HN 0.572 nan 8.280 nan 0.000 0.545 147 Y N 1.345 121.691 120.300 0.077 0.000 2.145 147 Y HA -0.326 4.224 4.550 -0.001 0.000 0.286 147 Y C 2.558 178.461 175.900 0.005 0.000 1.145 147 Y CA 2.015 60.132 58.100 0.027 0.000 1.148 147 Y CB -0.793 37.667 38.460 -0.001 0.000 0.981 147 Y HN 0.203 nan 8.280 nan 0.000 0.507 148 Q N 0.290 120.012 119.800 -0.130 0.000 2.030 148 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 148 Q C 2.337 178.233 176.000 -0.174 0.000 0.986 148 Q CA 2.094 57.761 55.803 -0.228 0.000 0.843 148 Q CB -0.184 28.485 28.738 -0.114 0.000 0.904 148 Q HN 0.512 nan 8.270 nan 0.000 0.420 149 R N -0.200 120.247 120.500 -0.089 0.000 2.080 149 R HA -0.190 4.149 4.340 -0.001 0.000 0.236 149 R C 2.398 178.678 176.300 -0.032 0.000 1.137 149 R CA 1.820 57.894 56.100 -0.045 0.000 0.943 149 R CB -0.468 29.837 30.300 0.008 0.000 0.846 149 R HN 0.324 nan 8.270 nan 0.000 0.431 150 M N 1.038 120.633 119.600 -0.009 0.000 2.108 150 M HA -0.130 4.349 4.480 -0.001 0.000 0.261 150 M C 1.891 178.143 176.300 -0.081 0.000 1.066 150 M CA 1.649 56.941 55.300 -0.012 0.000 1.107 150 M CB -0.249 32.366 32.600 0.026 0.000 1.356 150 M HN 0.115 nan 8.290 nan 0.000 0.406 151 L N -1.380 119.731 121.223 -0.187 0.000 2.046 151 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 151 L C 2.254 179.040 176.870 -0.140 0.000 1.077 151 L CA 0.934 55.646 54.840 -0.214 0.000 0.747 151 L CB -0.753 41.082 42.059 -0.373 0.000 0.896 151 L HN 0.162 nan 8.230 nan 0.000 0.432 152 V N -0.853 118.987 119.914 -0.125 0.000 2.343 152 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 152 V C 2.428 178.487 176.094 -0.057 0.000 1.051 152 V CA 1.404 63.651 62.300 -0.087 0.000 1.036 152 V CB -0.216 31.562 31.823 -0.075 0.000 0.654 152 V HN 0.184 nan 8.190 nan 0.000 0.451 153 V N -0.086 119.803 119.914 -0.042 0.000 2.287 153 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 153 V C 2.320 178.400 176.094 -0.024 0.000 1.053 153 V CA 2.202 64.489 62.300 -0.021 0.000 1.027 153 V CB -0.539 31.282 31.823 -0.002 0.000 0.646 153 V HN 0.455 nan 8.190 nan 0.000 0.447 154 L N -0.853 120.351 121.223 -0.032 0.000 2.083 154 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 154 L C 2.294 179.144 176.870 -0.032 0.000 1.083 154 L CA 1.325 56.148 54.840 -0.028 0.000 0.752 154 L CB -0.476 41.562 42.059 -0.035 0.000 0.899 154 L HN 0.309 nan 8.230 nan 0.000 0.433 155 L N -0.568 120.626 121.223 -0.048 0.000 2.362 155 L HA -0.149 4.191 4.340 -0.001 0.000 0.219 155 L C 2.425 179.276 176.870 -0.033 0.000 1.134 155 L CA 0.348 55.158 54.840 -0.049 0.000 0.807 155 L CB -0.361 41.654 42.059 -0.073 0.000 0.927 155 L HN 0.355 nan 8.230 nan 0.000 0.447 156 Q N 0.187 119.971 119.800 -0.026 0.000 2.369 156 Q HA 0.009 4.349 4.340 -0.001 0.000 0.206 156 Q C 1.463 177.457 176.000 -0.010 0.000 0.963 156 Q CA 0.780 56.572 55.803 -0.017 0.000 0.894 156 Q CB -0.225 28.504 28.738 -0.014 0.000 0.965 156 Q HN 0.410 nan 8.270 nan 0.000 0.475 157 A N 1.573 124.388 122.820 -0.009 0.000 2.745 157 A HA -0.201 4.118 4.320 -0.001 0.000 0.296 157 A C 0.281 177.865 177.584 -0.001 0.000 1.500 157 A CA 0.904 52.940 52.037 -0.002 0.000 0.766 157 A CB -1.975 17.026 19.000 0.002 0.000 1.030 157 A HN 0.379 nan 8.150 nan 0.000 0.489 158 N N -0.516 118.182 118.700 -0.003 0.000 2.338 158 N HA 0.093 4.833 4.740 -0.001 0.000 0.251 158 N C 0.316 175.824 175.510 -0.004 0.000 1.199 158 N CA -0.008 53.040 53.050 -0.003 0.000 0.879 158 N CB 0.397 38.881 38.487 -0.005 0.000 1.159 158 N HN 0.771 nan 8.380 nan 0.000 0.514 159 R N 1.279 121.779 120.500 -0.001 0.000 2.640 159 R HA -0.019 4.320 4.340 -0.001 0.000 0.270 159 R C -0.624 175.672 176.300 -0.007 0.000 1.024 159 R CA -0.011 56.088 56.100 -0.002 0.000 1.085 159 R CB 0.412 30.715 30.300 0.004 0.000 0.963 159 R HN 0.023 nan 8.270 nan 0.000 0.426 160 D N 5.834 126.225 120.400 -0.015 0.000 2.472 160 D HA 0.050 4.689 4.640 -0.001 0.000 0.237 160 D C -1.923 174.368 176.300 -0.015 0.000 1.141 160 D CA -0.649 53.337 54.000 -0.024 0.000 0.875 160 D CB 0.580 41.352 40.800 -0.047 0.000 1.192 160 D HN 0.440 nan 8.370 nan 0.000 0.450 161 P HA 0.123 nan 4.420 nan 0.000 0.276 161 P C -0.499 176.796 177.300 -0.008 0.000 1.261 161 P CA -0.554 62.542 63.100 -0.007 0.000 0.800 161 P CB 0.842 32.538 31.700 -0.006 0.000 1.066 162 D N 0.672 121.071 120.400 -0.002 0.000 2.339 162 D HA 0.227 4.866 4.640 -0.001 0.000 0.256 162 D C 0.751 177.050 176.300 -0.002 0.000 1.214 162 D CA 0.650 54.651 54.000 0.001 0.000 0.877 162 D CB 0.379 41.182 40.800 0.005 0.000 1.111 162 D HN 0.381 nan 8.370 nan 0.000 0.478 163 T N -1.809 112.742 114.554 -0.005 0.000 2.773 163 T HA 0.704 5.053 4.350 -0.001 0.000 0.278 163 T C 0.030 174.729 174.700 -0.001 0.000 1.011 163 T CA -1.086 61.010 62.100 -0.007 0.000 1.014 163 T CB 0.925 69.782 68.868 -0.018 0.000 1.293 163 T HN 0.254 nan 8.240 nan 0.000 0.554 164 A N 1.107 123.926 122.820 -0.002 0.000 2.567 164 A HA 0.405 4.724 4.320 -0.001 0.000 0.240 164 A C 0.591 178.182 177.584 0.012 0.000 1.053 164 A CA -0.400 51.639 52.037 0.003 0.000 0.755 164 A CB -0.863 18.137 19.000 0.000 0.000 0.978 164 A HN 0.669 nan 8.150 nan 0.000 0.507 165 I N 2.587 123.170 120.570 0.022 0.000 2.648 165 I HA 0.049 4.218 4.170 -0.001 0.000 0.284 165 I C 0.438 176.581 176.117 0.043 0.000 1.153 165 I CA 0.394 61.722 61.300 0.046 0.000 1.426 165 I CB 0.694 38.713 38.000 0.032 0.000 1.381 165 I HN 0.628 nan 8.210 nan 0.000 0.571 166 D N 5.614 126.057 120.400 0.072 0.000 2.461 166 D HA 0.142 4.781 4.640 -0.001 0.000 0.240 166 D C 0.572 176.915 176.300 0.071 0.000 1.094 166 D CA -0.400 53.632 54.000 0.053 0.000 0.868 166 D CB 1.046 41.865 40.800 0.031 0.000 1.062 166 D HN 0.350 nan 8.370 nan 0.000 0.530 167 D N 2.590 123.014 120.400 0.039 0.000 2.116 167 D HA -0.183 4.456 4.640 -0.001 0.000 0.193 167 D C 1.913 178.233 176.300 0.034 0.000 0.998 167 D CA 1.726 55.742 54.000 0.027 0.000 0.836 167 D CB 0.122 40.929 40.800 0.012 0.000 0.951 167 D HN 0.559 nan 8.370 nan 0.000 0.449 168 A N 0.342 123.182 122.820 0.033 0.000 1.908 168 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 168 A C 2.093 179.709 177.584 0.054 0.000 1.181 168 A CA 1.332 53.388 52.037 0.033 0.000 0.627 168 A CB -0.433 18.581 19.000 0.023 0.000 0.818 168 A HN 0.106 nan 8.150 nan 0.000 0.445 169 Q N -0.375 119.473 119.800 0.079 0.000 2.119 169 Q HA -0.082 4.257 4.340 -0.001 0.000 0.201 169 Q C 2.335 178.473 176.000 0.230 0.000 0.972 169 Q CA 1.472 57.353 55.803 0.130 0.000 0.847 169 Q CB -0.615 28.179 28.738 0.094 0.000 0.903 169 Q HN 0.488 nan 8.270 nan 0.000 0.433 170 V N 1.249 121.276 119.914 0.188 0.000 2.343 170 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 170 V C 2.099 178.195 176.094 0.004 0.000 1.051 170 V CA 1.842 64.137 62.300 -0.010 0.000 1.036 170 V CB -0.425 31.337 31.823 -0.102 0.000 0.654 170 V HN 0.392 nan 8.190 nan 0.000 0.451 171 E N -0.050 120.164 120.200 0.024 0.000 2.077 171 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 171 E C 2.211 178.838 176.600 0.044 0.000 0.989 171 E CA 1.501 57.914 56.400 0.023 0.000 0.800 171 E CB -0.229 29.481 29.700 0.017 0.000 0.746 171 E HN 0.587 nan 8.360 nan 0.000 0.452 172 L N 1.369 122.625 121.223 0.055 0.000 2.012 172 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 172 L C 1.721 178.630 176.870 0.066 0.000 1.073 172 L CA 1.784 56.658 54.840 0.058 0.000 0.748 172 L CB -0.110 41.981 42.059 0.053 0.000 0.891 172 L HN -0.018 nan 8.230 nan 0.000 0.431 173 D N 0.235 120.685 120.400 0.082 0.000 2.144 173 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 173 D C 2.251 178.584 176.300 0.055 0.000 0.978 173 D CA 1.429 55.472 54.000 0.071 0.000 0.833 173 D CB -0.099 40.784 40.800 0.139 0.000 0.961 173 D HN 0.556 nan 8.370 nan 0.000 0.470 174 A N 0.729 123.595 122.820 0.076 0.000 1.902 174 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 174 A C 2.162 179.876 177.584 0.215 0.000 1.181 174 A CA 1.849 53.980 52.037 0.156 0.000 0.623 174 A CB -0.609 18.466 19.000 0.125 0.000 0.818 174 A HN 0.154 nan 8.150 nan 0.000 0.443 175 Q N -0.075 119.812 119.800 0.145 0.000 2.119 175 Q HA 0.023 4.362 4.340 -0.001 0.000 0.201 175 Q C 1.952 178.074 176.000 0.203 0.000 0.972 175 Q CA 2.002 57.918 55.803 0.189 0.000 0.847 175 Q CB -0.589 28.223 28.738 0.125 0.000 0.903 175 Q HN 0.537 nan 8.270 nan 0.000 0.433 176 A N 0.173 123.058 122.820 0.109 0.000 1.902 176 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 176 A C 2.087 179.668 177.584 -0.005 0.000 1.181 176 A CA 1.362 53.428 52.037 0.048 0.000 0.623 176 A CB -0.717 18.287 19.000 0.007 0.000 0.818 176 A HN 0.455 nan 8.150 nan 0.000 0.443 177 L N -2.106 119.083 121.223 -0.056 0.000 2.093 177 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 177 L C 2.466 179.372 176.870 0.060 0.000 1.085 177 L CA 1.296 55.951 54.840 -0.308 0.000 0.755 177 L CB -0.526 41.244 42.059 -0.482 0.000 0.904 177 L HN 0.458 nan 8.230 nan 0.000 0.435 178 F N 1.076 121.145 119.950 0.198 0.000 2.102 178 F HA -0.251 4.276 4.527 -0.001 0.000 0.298 178 F C 2.598 178.499 175.800 0.169 0.000 1.105 178 F CA 1.678 59.858 58.000 0.300 0.000 1.239 178 F CB -0.367 38.756 39.000 0.206 0.000 0.991 178 F HN 0.084 nan 8.300 nan 0.000 0.474 179 Q N -0.609 119.244 119.800 0.088 0.000 2.230 179 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 179 Q C 2.289 178.292 176.000 0.005 0.000 0.963 179 Q CA 1.102 56.885 55.803 -0.033 0.000 0.866 179 Q CB -0.352 28.402 28.738 0.027 0.000 0.931 179 Q HN 0.479 nan 8.270 nan 0.000 0.452 180 A N 0.229 123.080 122.820 0.051 0.000 2.067 180 A HA 0.084 4.404 4.320 -0.001 0.000 0.217 180 A C 1.645 179.385 177.584 0.260 0.000 1.156 180 A CA 1.298 53.404 52.037 0.116 0.000 0.683 180 A CB -0.153 18.882 19.000 0.060 0.000 0.808 180 A HN 0.420 nan 8.150 nan 0.000 0.455 181 G N -1.262 107.707 108.800 0.282 0.000 2.463 181 G HA2 0.185 4.144 3.960 -0.001 0.000 0.211 181 G HA3 0.185 4.144 3.960 -0.001 0.000 0.211 181 G C 1.010 175.962 174.900 0.086 0.000 1.881 181 G CA 0.434 45.696 45.100 0.271 0.000 0.722 181 G HN 0.168 nan 8.290 nan 0.000 0.709 182 E N 0.785 121.038 120.200 0.089 0.000 2.130 182 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 182 E C 2.382 178.905 176.600 -0.130 0.000 0.998 182 E CA 0.739 57.134 56.400 -0.009 0.000 0.806 182 E CB -0.235 29.533 29.700 0.113 0.000 0.738 182 E HN 0.368 nan 8.360 nan 0.000 0.459 183 L N 0.216 121.266 121.223 -0.288 0.000 2.591 183 L HA 0.085 4.425 4.340 -0.001 0.000 0.228 183 L C 1.156 177.978 176.870 -0.080 0.000 1.133 183 L CA 0.138 54.824 54.840 -0.256 0.000 0.880 183 L CB 0.053 41.859 42.059 -0.421 0.000 1.033 183 L HN -0.111 nan 8.230 nan 0.000 0.450 184 K N -0.070 120.319 120.400 -0.018 0.000 2.207 184 K HA 0.105 4.425 4.320 -0.001 0.000 0.255 184 K C -1.197 175.479 176.600 0.128 0.000 0.941 184 K CA -0.834 55.486 56.287 0.056 0.000 0.825 184 K CB 1.362 33.889 32.500 0.044 0.000 1.119 184 K HN -0.104 nan 8.250 nan 0.000 0.430 185 W N 5.436 126.715 121.300 -0.034 0.000 2.585 185 W HA 0.333 4.992 4.660 -0.001 0.000 0.337 185 W C 0.308 176.809 176.519 -0.030 0.000 1.226 185 W CA 1.235 58.562 57.345 -0.030 0.000 1.463 185 W CB -0.596 28.850 29.460 -0.022 0.000 1.458 185 W HN 0.934 nan 8.180 nan 0.000 0.458 186 G N 3.420 112.118 108.800 -0.171 0.000 2.466 186 G HA2 0.002 3.962 3.960 -0.001 0.000 0.218 186 G HA3 0.002 3.962 3.960 -0.001 0.000 0.218 186 G C -0.678 174.135 174.900 -0.145 0.000 1.237 186 G CA -0.330 44.607 45.100 -0.271 0.000 0.954 186 G HN 0.672 nan 8.290 nan 0.000 0.580 187 T N 0.295 114.756 114.554 -0.154 0.000 2.956 187 T HA 0.510 4.860 4.350 -0.001 0.000 0.312 187 T C -1.512 173.120 174.700 -0.112 0.000 1.151 187 T CA -0.197 61.825 62.100 -0.130 0.000 1.024 187 T CB 2.089 70.811 68.868 -0.244 0.000 1.140 187 T HN 0.731 nan 8.240 nan 0.000 0.473 188 D N 1.805 122.197 120.400 -0.013 0.000 2.564 188 D HA 0.223 4.863 4.640 -0.001 0.000 0.226 188 D C 0.904 177.195 176.300 -0.015 0.000 1.149 188 D CA -0.327 53.667 54.000 -0.009 0.000 0.994 188 D CB 0.647 41.478 40.800 0.053 0.000 1.029 188 D HN 0.451 nan 8.370 nan 0.000 0.517 189 E N 1.107 121.134 120.200 -0.289 0.000 2.130 189 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 189 E C 1.555 178.034 176.600 -0.201 0.000 0.998 189 E CA 1.052 57.186 56.400 -0.444 0.000 0.806 189 E CB 0.081 29.044 29.700 -1.227 0.000 0.738 189 E HN 0.593 nan 8.360 nan 0.000 0.459 190 E N 0.509 120.624 120.200 -0.141 0.000 2.118 190 E HA -0.287 4.062 4.350 -0.001 0.000 0.195 190 E C 1.679 178.318 176.600 0.064 0.000 0.992 190 E CA 1.235 57.665 56.400 0.050 0.000 0.804 190 E CB 0.102 29.865 29.700 0.105 0.000 0.741 190 E HN -0.063 nan 8.360 nan 0.000 0.458 191 K N -0.244 120.194 120.400 0.064 0.000 2.097 191 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 191 K C 1.630 178.238 176.600 0.014 0.000 1.050 191 K CA 1.084 57.388 56.287 0.029 0.000 0.938 191 K CB -0.361 32.136 32.500 -0.004 0.000 0.718 191 K HN 0.123 nan 8.250 nan 0.000 0.442 192 F N 0.392 120.307 119.950 -0.059 0.000 2.146 192 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 192 F C 1.927 177.709 175.800 -0.029 0.000 1.096 192 F CA 1.120 59.086 58.000 -0.056 0.000 1.275 192 F CB -0.251 38.692 39.000 -0.095 0.000 1.008 192 F HN -0.052 nan 8.300 nan 0.000 0.480 193 I N -0.853 119.818 120.570 0.167 0.000 2.179 193 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 193 I C 2.273 178.433 176.117 0.072 0.000 1.088 193 I CA 1.606 62.970 61.300 0.107 0.000 1.357 193 I CB -0.797 37.267 38.000 0.106 0.000 1.051 193 I HN 0.107 nan 8.210 nan 0.000 0.409 194 T N 1.165 115.753 114.554 0.057 0.000 2.708 194 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 194 T C 1.929 176.645 174.700 0.026 0.000 1.037 194 T CA 1.392 63.513 62.100 0.035 0.000 1.146 194 T CB -0.224 68.659 68.868 0.025 0.000 0.865 194 T HN 0.217 nan 8.240 nan 0.000 0.435 195 I N 0.680 121.260 120.570 0.017 0.000 2.202 195 I HA -0.096 4.073 4.170 -0.001 0.000 0.242 195 I C 2.166 178.311 176.117 0.047 0.000 1.091 195 I CA 1.273 62.583 61.300 0.016 0.000 1.368 195 I CB -0.333 37.647 38.000 -0.033 0.000 1.058 195 I HN 0.182 nan 8.210 nan 0.000 0.410 196 L N 0.085 121.348 121.223 0.066 0.000 2.313 196 L HA 0.003 4.343 4.340 -0.001 0.000 0.214 196 L C 2.382 179.301 176.870 0.080 0.000 1.119 196 L CA 1.019 55.923 54.840 0.108 0.000 0.809 196 L CB -0.723 41.419 42.059 0.139 0.000 0.933 196 L HN 0.298 nan 8.230 nan 0.000 0.449 197 G N -0.943 107.892 108.800 0.057 0.000 2.744 197 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.211 197 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.211 197 G C 1.513 176.427 174.900 0.024 0.000 1.146 197 G CA 0.977 46.100 45.100 0.038 0.000 0.787 197 G HN 0.399 nan 8.290 nan 0.000 0.534 198 T N -2.760 111.807 114.554 0.021 0.000 2.954 198 T HA 0.320 4.670 4.350 -0.001 0.000 0.252 198 T C 0.999 175.699 174.700 -0.001 0.000 0.983 198 T CA -0.486 61.618 62.100 0.007 0.000 0.941 198 T CB 0.498 69.366 68.868 0.000 0.000 1.141 198 T HN -0.078 nan 8.240 nan 0.000 0.500 199 R N 3.331 123.838 120.500 0.011 0.000 2.641 199 R HA 0.417 4.757 4.340 -0.001 0.000 0.269 199 R C 0.881 177.191 176.300 0.016 0.000 1.074 199 R CA 0.136 56.242 56.100 0.009 0.000 1.133 199 R CB 0.629 30.987 30.300 0.097 0.000 1.029 199 R HN 0.635 nan 8.270 nan 0.000 0.488 200 S N -0.139 115.566 115.700 0.009 0.000 2.580 200 S HA 0.012 4.482 4.470 -0.001 0.000 0.266 200 S C 1.575 176.178 174.600 0.006 0.000 1.354 200 S CA -0.757 57.450 58.200 0.012 0.000 1.008 200 S CB 0.695 63.900 63.200 0.009 0.000 0.898 200 S HN 0.302 nan 8.310 nan 0.000 0.555 201 V N 2.188 122.096 119.914 -0.010 0.000 2.295 201 V HA -0.190 3.930 4.120 -0.001 0.000 0.246 201 V C 3.030 179.081 176.094 -0.073 0.000 1.049 201 V CA 2.375 64.652 62.300 -0.038 0.000 1.024 201 V CB -1.704 30.114 31.823 -0.009 0.000 0.648 201 V HN 1.088 nan 8.190 nan 0.000 0.447 202 S N -0.142 115.538 115.700 -0.033 0.000 2.382 202 S HA -0.316 4.154 4.470 -0.001 0.000 0.228 202 S C 1.970 176.533 174.600 -0.061 0.000 1.027 202 S CA 1.918 60.094 58.200 -0.040 0.000 0.991 202 S CB -0.731 62.465 63.200 -0.007 0.000 0.823 202 S HN 0.773 nan 8.310 nan 0.000 0.469 203 H N 1.692 120.693 119.070 -0.116 0.000 2.326 203 H HA 0.175 4.730 4.556 -0.001 0.000 0.301 203 H C 1.863 177.064 175.328 -0.212 0.000 1.081 203 H CA 1.844 57.816 56.048 -0.126 0.000 1.334 203 H CB -0.469 29.236 29.762 -0.094 0.000 1.385 203 H HN 0.352 nan 8.280 nan 0.000 0.504 204 L N -0.232 120.802 121.223 -0.314 0.000 2.141 204 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 204 L C 2.653 178.870 176.870 -1.088 0.000 1.094 204 L CA 1.036 55.475 54.840 -0.669 0.000 0.763 204 L CB -0.283 41.433 42.059 -0.571 0.000 0.908 204 L HN 0.258 nan 8.230 nan 0.000 0.437 205 R N -0.541 119.564 120.500 -0.658 0.000 2.096 205 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 205 R C 2.453 178.570 176.300 -0.304 0.000 1.127 205 R CA 0.934 56.758 56.100 -0.460 0.000 0.968 205 R CB -0.127 30.060 30.300 -0.188 0.000 0.861 205 R HN 0.237 nan 8.270 nan 0.000 0.440 206 R N 0.173 120.498 120.500 -0.292 0.000 2.075 206 R HA -0.043 4.297 4.340 -0.001 0.000 0.232 206 R C 2.278 178.457 176.300 -0.201 0.000 1.126 206 R CA 0.933 56.910 56.100 -0.204 0.000 0.963 206 R CB -0.878 29.298 30.300 -0.208 0.000 0.858 206 R HN 0.124 nan 8.270 nan 0.000 0.435 207 V N 1.088 120.794 119.914 -0.345 0.000 2.332 207 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 207 V C 2.239 178.392 176.094 0.098 0.000 1.055 207 V CA 1.702 63.886 62.300 -0.193 0.000 1.038 207 V CB -0.650 31.005 31.823 -0.280 0.000 0.651 207 V HN 0.195 nan 8.190 nan 0.000 0.450 208 F N 0.163 120.100 119.950 -0.023 0.000 2.126 208 F HA -0.223 4.304 4.527 -0.001 0.000 0.299 208 F C 2.464 178.310 175.800 0.076 0.000 1.096 208 F CA 1.208 59.234 58.000 0.044 0.000 1.255 208 F CB -0.388 38.625 39.000 0.022 0.000 0.997 208 F HN 0.232 nan 8.300 nan 0.000 0.479 209 D N 0.396 120.919 120.400 0.206 0.000 2.097 209 D HA -0.166 4.474 4.640 -0.001 0.000 0.195 209 D C 1.972 178.312 176.300 0.066 0.000 0.989 209 D CA 1.194 55.257 54.000 0.106 0.000 0.827 209 D CB -0.374 40.452 40.800 0.043 0.000 0.966 209 D HN 0.029 nan 8.370 nan 0.000 0.456 210 K N -0.226 120.204 120.400 0.050 0.000 2.097 210 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 210 K C 2.093 178.699 176.600 0.009 0.000 1.049 210 K CA 0.803 57.095 56.287 0.009 0.000 0.933 210 K CB -0.646 31.852 32.500 -0.003 0.000 0.717 210 K HN 0.132 nan 8.250 nan 0.000 0.442 211 Y N 0.335 120.633 120.300 -0.002 0.000 2.165 211 Y HA -0.250 4.299 4.550 -0.001 0.000 0.286 211 Y C 2.120 178.000 175.900 -0.034 0.000 1.155 211 Y CA 2.334 60.431 58.100 -0.007 0.000 1.164 211 Y CB -0.400 38.105 38.460 0.074 0.000 0.978 211 Y HN 0.196 nan 8.280 nan 0.000 0.513 212 M N -0.192 119.387 119.600 -0.035 0.000 2.086 212 M HA -0.184 4.296 4.480 -0.001 0.000 0.261 212 M C 2.031 178.205 176.300 -0.209 0.000 1.067 212 M CA 2.582 57.819 55.300 -0.105 0.000 1.116 212 M CB -1.108 31.500 32.600 0.014 0.000 1.348 212 M HN 0.170 nan 8.290 nan 0.000 0.407 213 T N 1.009 115.468 114.554 -0.157 0.000 2.699 213 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 213 T C 1.844 176.395 174.700 -0.249 0.000 1.036 213 T CA 2.068 64.069 62.100 -0.164 0.000 1.147 213 T CB -0.479 68.323 68.868 -0.110 0.000 0.862 213 T HN 0.455 nan 8.240 nan 0.000 0.446 214 I N 1.136 121.495 120.570 -0.351 0.000 2.235 214 I HA -0.110 4.059 4.170 -0.001 0.000 0.241 214 I C 2.746 178.418 176.117 -0.743 0.000 1.085 214 I CA 1.389 62.388 61.300 -0.502 0.000 1.378 214 I CB -0.266 37.396 38.000 -0.563 0.000 1.076 214 I HN 0.304 nan 8.210 nan 0.000 0.415 215 S N -0.141 115.022 115.700 -0.895 0.000 2.458 215 S HA 0.174 4.643 4.470 -0.001 0.000 0.223 215 S C 1.759 176.125 174.600 -0.390 0.000 1.019 215 S CA 0.601 58.361 58.200 -0.732 0.000 0.937 215 S CB 0.594 63.387 63.200 -0.679 0.000 0.788 215 S HN 0.590 nan 8.310 nan 0.000 0.511 216 G N 0.175 108.726 108.800 -0.415 0.000 2.195 216 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.246 216 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.246 216 G C -0.086 174.512 174.900 -0.503 0.000 0.984 216 G CA 0.173 45.002 45.100 -0.451 0.000 0.633 216 G HN 0.532 nan 8.290 nan 0.000 0.525 217 F N 1.008 120.900 119.950 -0.096 0.000 2.522 217 F HA 0.655 5.182 4.527 -0.000 0.000 0.324 217 F C 0.587 176.449 175.800 0.104 0.000 1.077 217 F CA -1.200 56.820 58.000 0.033 0.000 0.944 217 F CB 1.421 40.505 39.000 0.140 0.000 1.175 217 F HN -0.125 nan 8.300 nan 0.000 0.468 218 Q N 1.817 121.809 119.800 0.320 0.000 2.354 218 Q HA 0.126 4.465 4.340 -0.001 0.000 0.244 218 Q C 1.211 177.386 176.000 0.291 0.000 0.969 218 Q CA -0.186 55.759 55.803 0.237 0.000 0.885 218 Q CB 1.372 30.181 28.738 0.118 0.000 1.241 218 Q HN 0.783 nan 8.270 nan 0.000 0.461 219 I N 1.997 122.661 120.570 0.158 0.000 2.335 219 I HA -0.292 3.877 4.170 -0.001 0.000 0.251 219 I C 1.435 177.498 176.117 -0.089 0.000 1.129 219 I CA 1.667 62.914 61.300 -0.089 0.000 1.402 219 I CB 0.046 37.783 38.000 -0.439 0.000 1.069 219 I HN 0.616 nan 8.210 nan 0.000 0.424 220 E N 0.469 120.612 120.200 -0.094 0.000 2.077 220 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 220 E C 2.125 178.714 176.600 -0.019 0.000 0.989 220 E CA 1.646 58.004 56.400 -0.070 0.000 0.800 220 E CB -0.206 29.464 29.700 -0.051 0.000 0.746 220 E HN 0.595 nan 8.360 nan 0.000 0.452 221 E N -0.189 120.037 120.200 0.043 0.000 2.047 221 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 221 E C 2.118 178.691 176.600 -0.044 0.000 0.987 221 E CA 1.502 57.928 56.400 0.043 0.000 0.799 221 E CB -0.158 29.644 29.700 0.170 0.000 0.752 221 E HN 0.169 nan 8.360 nan 0.000 0.449 222 T N 1.506 116.060 114.554 -0.000 0.000 2.720 222 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 222 T C 1.958 176.599 174.700 -0.099 0.000 1.037 222 T CA 0.983 63.053 62.100 -0.050 0.000 1.144 222 T CB -0.238 68.744 68.868 0.191 0.000 0.864 222 T HN 0.102 nan 8.240 nan 0.000 0.444 223 I N 1.101 121.617 120.570 -0.089 0.000 2.208 223 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 223 I C 2.536 178.553 176.117 -0.167 0.000 1.097 223 I CA 1.405 62.604 61.300 -0.168 0.000 1.363 223 I CB -0.285 37.640 38.000 -0.125 0.000 1.051 223 I HN 0.190 nan 8.210 nan 0.000 0.413 224 D N 0.848 121.178 120.400 -0.117 0.000 2.117 224 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 224 D C 2.321 178.548 176.300 -0.121 0.000 0.982 224 D CA 1.421 55.358 54.000 -0.105 0.000 0.828 224 D CB 0.033 40.792 40.800 -0.069 0.000 0.967 224 D HN 0.174 nan 8.370 nan 0.000 0.464 225 R N -0.126 120.289 120.500 -0.141 0.000 2.115 225 R HA -0.021 4.318 4.340 -0.001 0.000 0.230 225 R C 1.996 178.203 176.300 -0.156 0.000 1.111 225 R CA 1.031 57.039 56.100 -0.153 0.000 0.976 225 R CB 0.083 30.247 30.300 -0.227 0.000 0.870 225 R HN 0.199 nan 8.270 nan 0.000 0.445 226 E N -0.252 119.832 120.200 -0.193 0.000 2.276 226 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 226 E C 0.831 177.281 176.600 -0.251 0.000 0.983 226 E CA 0.856 57.117 56.400 -0.231 0.000 0.861 226 E CB 0.642 30.146 29.700 -0.327 0.000 0.817 226 E HN 0.342 nan 8.360 nan 0.000 0.485 227 T N -1.474 112.937 114.554 -0.239 0.000 2.858 227 T HA 0.662 5.011 4.350 -0.001 0.000 0.285 227 T C 0.092 174.703 174.700 -0.148 0.000 1.052 227 T CA -0.578 61.396 62.100 -0.209 0.000 1.009 227 T CB 2.275 70.995 68.868 -0.246 0.000 1.241 227 T HN 0.028 nan 8.240 nan 0.000 0.542 228 S N -1.478 114.147 115.700 -0.126 0.000 2.727 228 S HA 0.832 5.301 4.470 -0.001 0.000 0.278 228 S C 0.589 175.126 174.600 -0.106 0.000 1.186 228 S CA -0.183 57.953 58.200 -0.106 0.000 0.836 228 S CB 0.708 63.853 63.200 -0.093 0.000 1.186 228 S HN 2.504 nan 8.310 nan 0.000 0.499 229 G N 1.695 110.428 108.800 -0.111 0.000 2.601 229 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.261 229 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.261 229 G C 0.325 175.109 174.900 -0.194 0.000 1.289 229 G CA 0.422 45.438 45.100 -0.141 0.000 0.920 229 G HN 0.857 nan 8.290 nan 0.000 0.571 230 N N -0.505 118.002 118.700 -0.321 0.000 2.289 230 N HA -0.087 4.653 4.740 -0.001 0.000 0.184 230 N C 2.335 177.659 175.510 -0.310 0.000 1.016 230 N CA 1.504 54.221 53.050 -0.556 0.000 0.872 230 N CB -0.306 37.371 38.487 -1.349 0.000 0.973 230 N HN 0.538 nan 8.380 nan 0.000 0.433 231 L N 1.919 123.078 121.223 -0.108 0.000 2.017 231 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 231 L C 2.325 179.187 176.870 -0.013 0.000 1.073 231 L CA 1.777 56.657 54.840 0.066 0.000 0.745 231 L CB -0.710 41.383 42.059 0.056 0.000 0.894 231 L HN 0.176 nan 8.230 nan 0.000 0.432 232 E N -0.636 119.517 120.200 -0.078 0.000 2.038 232 E HA -0.285 4.065 4.350 -0.001 0.000 0.195 232 E C 1.869 178.431 176.600 -0.064 0.000 1.000 232 E CA 1.648 57.992 56.400 -0.093 0.000 0.803 232 E CB -0.149 29.487 29.700 -0.107 0.000 0.750 232 E HN 0.594 nan 8.360 nan 0.000 0.448 233 N N 0.715 119.375 118.700 -0.066 0.000 2.149 233 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 233 N C 1.892 177.409 175.510 0.011 0.000 1.019 233 N CA 0.937 53.966 53.050 -0.035 0.000 0.857 233 N CB -0.434 38.016 38.487 -0.060 0.000 0.997 233 N HN 0.225 nan 8.380 nan 0.000 0.426 234 L N 1.248 122.501 121.223 0.051 0.000 2.072 234 L HA 0.040 4.379 4.340 -0.001 0.000 0.205 234 L C 2.032 178.917 176.870 0.025 0.000 1.079 234 L CA 1.180 56.078 54.840 0.097 0.000 0.752 234 L CB -0.661 41.543 42.059 0.243 0.000 0.906 234 L HN 0.077 nan 8.230 nan 0.000 0.436 235 L N -1.333 119.896 121.223 0.011 0.000 2.083 235 L HA -0.225 4.115 4.340 -0.001 0.000 0.209 235 L C 2.520 179.364 176.870 -0.044 0.000 1.083 235 L CA 1.165 55.998 54.840 -0.011 0.000 0.752 235 L CB -0.587 41.453 42.059 -0.032 0.000 0.899 235 L HN 0.300 nan 8.230 nan 0.000 0.433 236 L N -0.345 120.848 121.223 -0.050 0.000 2.056 236 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 236 L C 2.920 179.741 176.870 -0.081 0.000 1.078 236 L CA 1.157 55.964 54.840 -0.054 0.000 0.749 236 L CB -0.730 41.317 42.059 -0.021 0.000 0.901 236 L HN 0.233 nan 8.230 nan 0.000 0.433 237 A N -0.324 122.429 122.820 -0.111 0.000 1.902 237 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 237 A C 2.346 179.672 177.584 -0.430 0.000 1.181 237 A CA 1.803 53.608 52.037 -0.387 0.000 0.623 237 A CB -0.819 18.013 19.000 -0.280 0.000 0.818 237 A HN 0.191 nan 8.150 nan 0.000 0.443 238 V N -0.543 119.256 119.914 -0.192 0.000 2.261 238 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 238 V C 2.590 178.663 176.094 -0.035 0.000 1.047 238 V CA 1.999 64.238 62.300 -0.102 0.000 1.015 238 V CB -0.753 31.059 31.823 -0.018 0.000 0.642 238 V HN 0.370 nan 8.190 nan 0.000 0.446 239 V N -0.227 119.668 119.914 -0.030 0.000 2.287 239 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 239 V C 2.434 178.543 176.094 0.025 0.000 1.053 239 V CA 2.266 64.556 62.300 -0.016 0.000 1.027 239 V CB -0.695 30.963 31.823 -0.275 0.000 0.646 239 V HN 0.542 nan 8.190 nan 0.000 0.447 240 K N -0.197 120.177 120.400 -0.043 0.000 2.147 240 K HA -0.131 4.189 4.320 -0.001 0.000 0.205 240 K C 2.335 178.969 176.600 0.057 0.000 1.049 240 K CA 1.646 57.953 56.287 0.034 0.000 0.936 240 K CB -0.274 32.289 32.500 0.106 0.000 0.722 240 K HN 0.363 nan 8.250 nan 0.000 0.446 241 S N 0.785 116.439 115.700 -0.077 0.000 2.406 241 S HA -0.016 4.454 4.470 -0.001 0.000 0.228 241 S C 1.803 176.445 174.600 0.071 0.000 1.020 241 S CA 0.619 58.812 58.200 -0.011 0.000 0.965 241 S CB -0.043 63.081 63.200 -0.125 0.000 0.798 241 S HN 0.159 nan 8.310 nan 0.000 0.488 242 I N 1.986 122.619 120.570 0.105 0.000 2.202 242 I HA -0.106 4.064 4.170 -0.001 0.000 0.242 242 I C 2.397 178.601 176.117 0.146 0.000 1.091 242 I CA 1.373 62.754 61.300 0.135 0.000 1.368 242 I CB -1.053 37.085 38.000 0.230 0.000 1.058 242 I HN 0.276 nan 8.210 nan 0.000 0.410 243 R N 0.220 120.851 120.500 0.217 0.000 2.073 243 R HA -0.042 4.298 4.340 -0.001 0.000 0.234 243 R C 0.740 177.113 176.300 0.122 0.000 1.134 243 R CA 1.200 57.410 56.100 0.183 0.000 0.952 243 R CB -0.129 30.285 30.300 0.190 0.000 0.850 243 R HN 0.260 nan 8.270 nan 0.000 0.433 244 S N -1.249 114.528 115.700 0.129 0.000 2.511 244 S HA 0.197 4.666 4.470 -0.001 0.000 0.283 244 S C 0.421 175.120 174.600 0.165 0.000 1.078 244 S CA -0.709 57.564 58.200 0.123 0.000 0.994 244 S CB 0.653 63.917 63.200 0.106 0.000 1.171 244 S HN 0.149 nan 8.310 nan 0.000 0.444 245 I N 4.595 125.259 120.570 0.157 0.000 2.179 245 I HA -0.022 4.147 4.170 -0.001 0.000 0.242 245 I C -0.951 175.300 176.117 0.222 0.000 1.088 245 I CA 0.863 62.289 61.300 0.210 0.000 1.357 245 I CB -0.819 37.280 38.000 0.165 0.000 1.051 245 I HN 0.484 nan 8.210 nan 0.000 0.409 246 P HA -0.193 nan 4.420 nan 0.000 0.215 246 P C 1.473 178.865 177.300 0.153 0.000 1.153 246 P CA 1.891 65.075 63.100 0.140 0.000 0.853 246 P CB -0.017 31.749 31.700 0.109 0.000 0.788 247 A N -1.363 121.549 122.820 0.154 0.000 1.902 247 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 247 A C 2.297 180.007 177.584 0.209 0.000 1.181 247 A CA 1.549 53.676 52.037 0.150 0.000 0.623 247 A CB -1.924 17.141 19.000 0.110 0.000 0.818 247 A HN 0.180 nan 8.150 nan 0.000 0.443 248 Y N 0.652 121.028 120.300 0.126 0.000 2.145 248 Y HA -0.146 4.403 4.550 -0.001 0.000 0.286 248 Y C 1.867 177.869 175.900 0.169 0.000 1.145 248 Y CA 1.807 59.992 58.100 0.141 0.000 1.148 248 Y CB -0.467 38.062 38.460 0.116 0.000 0.981 248 Y HN 0.195 nan 8.280 nan 0.000 0.507 249 L N -0.141 121.025 121.223 -0.095 0.000 2.141 249 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 249 L C 2.777 179.648 176.870 0.001 0.000 1.094 249 L CA 0.982 55.723 54.840 -0.165 0.000 0.763 249 L CB -0.977 41.089 42.059 0.011 0.000 0.908 249 L HN 0.357 nan 8.230 nan 0.000 0.437 250 A N -0.043 122.865 122.820 0.147 0.000 1.902 250 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 250 A C 2.287 180.105 177.584 0.391 0.000 1.181 250 A CA 1.846 54.097 52.037 0.357 0.000 0.623 250 A CB -0.476 18.779 19.000 0.426 0.000 0.818 250 A HN 0.462 nan 8.150 nan 0.000 0.443 251 E N -0.781 119.592 120.200 0.288 0.000 2.106 251 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 251 E C 1.868 178.588 176.600 0.200 0.000 0.984 251 E CA 1.494 58.067 56.400 0.288 0.000 0.806 251 E CB -0.123 29.782 29.700 0.342 0.000 0.750 251 E HN 0.550 nan 8.360 nan 0.000 0.458 252 T N 1.310 115.885 114.554 0.035 0.000 2.788 252 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 252 T C 1.844 176.581 174.700 0.061 0.000 1.044 252 T CA 0.967 63.059 62.100 -0.012 0.000 1.139 252 T CB -0.111 68.594 68.868 -0.272 0.000 0.867 252 T HN 0.151 nan 8.240 nan 0.000 0.454 253 L N -0.446 120.819 121.223 0.070 0.000 2.027 253 L HA -0.061 4.279 4.340 -0.001 0.000 0.206 253 L C 2.333 179.243 176.870 0.068 0.000 1.074 253 L CA 1.475 56.350 54.840 0.059 0.000 0.745 253 L CB -0.582 41.495 42.059 0.029 0.000 0.898 253 L HN 0.272 nan 8.230 nan 0.000 0.433 254 Y N -0.077 120.199 120.300 -0.040 0.000 2.114 254 Y HA -0.348 4.201 4.550 -0.001 0.000 0.282 254 Y C 2.214 177.917 175.900 -0.329 0.000 1.165 254 Y CA 1.792 59.676 58.100 -0.361 0.000 1.148 254 Y CB -0.385 37.288 38.460 -1.312 0.000 0.972 254 Y HN 0.075 nan 8.280 nan 0.000 0.504 255 Y N -0.299 119.951 120.300 -0.083 0.000 2.632 255 Y HA 0.103 4.653 4.550 -0.001 0.000 0.301 255 Y C 2.197 178.023 175.900 -0.123 0.000 1.172 255 Y CA 0.449 58.476 58.100 -0.122 0.000 1.328 255 Y CB -0.634 37.847 38.460 0.035 0.000 1.016 255 Y HN 0.297 nan 8.280 nan 0.000 0.529 256 A N -0.981 121.843 122.820 0.008 0.000 2.147 256 A HA 0.105 4.425 4.320 -0.001 0.000 0.211 256 A C 1.613 179.172 177.584 -0.041 0.000 1.160 256 A CA 0.550 52.589 52.037 0.003 0.000 0.781 256 A CB -0.207 18.803 19.000 0.017 0.000 0.842 256 A HN 0.374 nan 8.150 nan 0.000 0.475 257 M N -0.518 119.011 119.600 -0.120 0.000 2.589 257 M HA 0.197 4.676 4.480 -0.001 0.000 0.344 257 M C 0.028 176.209 176.300 -0.198 0.000 1.168 257 M CA -0.165 55.060 55.300 -0.125 0.000 0.956 257 M CB 0.511 33.036 32.600 -0.124 0.000 1.370 257 M HN 0.024 nan 8.290 nan 0.000 0.518 258 K N 1.946 122.218 120.400 -0.213 0.000 2.310 258 K HA 0.489 4.809 4.320 -0.001 0.000 0.290 258 K C 0.458 177.003 176.600 -0.092 0.000 1.077 258 K CA 0.794 56.948 56.287 -0.223 0.000 0.922 258 K CB -0.064 32.360 32.500 -0.128 0.000 1.057 258 K HN 0.378 nan 8.250 nan 0.000 0.479 259 G N 2.917 111.667 108.800 -0.084 0.000 2.693 259 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.226 259 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.226 259 G C -0.468 174.416 174.900 -0.027 0.000 1.354 259 G CA -0.569 44.509 45.100 -0.036 0.000 0.873 259 G HN 0.985 nan 8.290 nan 0.000 0.562 260 A N 0.384 123.196 122.820 -0.013 0.000 2.540 260 A HA 0.659 4.979 4.320 -0.001 0.000 0.264 260 A C 1.974 179.555 177.584 -0.006 0.000 1.080 260 A CA 2.303 54.335 52.037 -0.008 0.000 0.776 260 A CB -0.974 18.025 19.000 -0.003 0.000 1.011 260 A HN 2.906 nan 8.150 nan 0.000 0.514 261 G N 0.860 109.658 108.800 -0.004 0.000 2.660 261 G HA2 0.312 4.272 3.960 -0.001 0.000 0.215 261 G HA3 0.312 4.272 3.960 -0.001 0.000 0.215 261 G C 0.025 174.926 174.900 0.002 0.000 1.345 261 G CA 0.256 45.358 45.100 0.003 0.000 0.877 261 G HN 2.696 nan 8.290 nan 0.000 0.549 262 T N -1.622 112.942 114.554 0.017 0.000 2.923 262 T HA 0.518 4.867 4.350 -0.001 0.000 0.311 262 T C -1.439 173.286 174.700 0.042 0.000 1.183 262 T CA 0.526 62.640 62.100 0.023 0.000 1.020 262 T CB 2.138 71.031 68.868 0.041 0.000 1.165 262 T HN 1.020 nan 8.240 nan 0.000 0.482 263 D N 2.358 122.783 120.400 0.043 0.000 2.483 263 D HA 0.216 4.856 4.640 -0.001 0.000 0.220 263 D C 0.887 177.248 176.300 0.102 0.000 1.173 263 D CA -0.249 53.789 54.000 0.064 0.000 0.964 263 D CB 0.298 41.125 40.800 0.045 0.000 1.046 263 D HN 0.528 nan 8.370 nan 0.000 0.517 264 D N 1.095 121.571 120.400 0.126 0.000 2.178 264 D HA -0.178 4.462 4.640 -0.001 0.000 0.202 264 D C 1.481 177.918 176.300 0.228 0.000 0.974 264 D CA 0.720 54.831 54.000 0.184 0.000 0.841 264 D CB 0.053 40.926 40.800 0.121 0.000 0.953 264 D HN 0.694 nan 8.370 nan 0.000 0.478 265 H N 0.598 119.719 119.070 0.084 0.000 2.319 265 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 265 H C 1.738 177.130 175.328 0.106 0.000 1.092 265 H CA 1.662 57.770 56.048 0.100 0.000 1.302 265 H CB 0.430 30.237 29.762 0.076 0.000 1.373 265 H HN -0.039 nan 8.280 nan 0.000 0.497 266 T N 1.319 115.958 114.554 0.142 0.000 2.857 266 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 266 T C 2.148 176.900 174.700 0.088 0.000 1.048 266 T CA 0.729 62.855 62.100 0.043 0.000 1.139 266 T CB -0.212 68.659 68.868 0.004 0.000 0.874 266 T HN 0.273 nan 8.240 nan 0.000 0.455 267 L N 0.537 121.824 121.223 0.107 0.000 2.042 267 L HA -0.075 4.264 4.340 -0.001 0.000 0.210 267 L C 2.275 179.211 176.870 0.110 0.000 1.076 267 L CA 1.613 56.503 54.840 0.083 0.000 0.749 267 L CB -0.321 41.792 42.059 0.090 0.000 0.893 267 L HN 0.314 nan 8.230 nan 0.000 0.432 268 I N -0.746 119.937 120.570 0.189 0.000 2.202 268 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 268 I C 2.751 179.005 176.117 0.229 0.000 1.091 268 I CA 1.061 62.486 61.300 0.209 0.000 1.368 268 I CB -0.384 37.777 38.000 0.268 0.000 1.058 268 I HN 0.269 nan 8.210 nan 0.000 0.410 269 R N 0.966 121.634 120.500 0.280 0.000 2.083 269 R HA -0.159 4.181 4.340 -0.001 0.000 0.237 269 R C 2.269 178.722 176.300 0.253 0.000 1.137 269 R CA 1.755 58.055 56.100 0.333 0.000 0.951 269 R CB -0.210 30.211 30.300 0.202 0.000 0.851 269 R HN 0.153 nan 8.270 nan 0.000 0.434 270 V N 1.398 121.399 119.914 0.145 0.000 2.261 270 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 270 V C 2.471 178.620 176.094 0.093 0.000 1.047 270 V CA 1.529 63.889 62.300 0.100 0.000 1.015 270 V CB -0.431 31.418 31.823 0.044 0.000 0.642 270 V HN 0.320 nan 8.190 nan 0.000 0.446 271 I N -0.019 120.590 120.570 0.065 0.000 2.163 271 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 271 I C 2.474 178.617 176.117 0.042 0.000 1.085 271 I CA 1.628 62.946 61.300 0.030 0.000 1.347 271 I CB -1.095 36.901 38.000 -0.008 0.000 1.044 271 I HN 0.172 nan 8.210 nan 0.000 0.408 272 V N 1.359 121.310 119.914 0.061 0.000 2.270 272 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 272 V C 2.714 178.832 176.094 0.041 0.000 1.043 272 V CA 2.077 64.373 62.300 -0.007 0.000 1.014 272 V CB -0.939 30.813 31.823 -0.118 0.000 0.645 272 V HN 0.564 nan 8.190 nan 0.000 0.447 273 S N 0.625 116.460 115.700 0.224 0.000 2.419 273 S HA -0.189 4.280 4.470 -0.001 0.000 0.235 273 S C 1.801 176.498 174.600 0.162 0.000 1.019 273 S CA 1.070 59.442 58.200 0.287 0.000 0.982 273 S CB -0.290 63.128 63.200 0.363 0.000 0.789 273 S HN 0.523 nan 8.310 nan 0.000 0.490 274 R N 1.303 121.875 120.500 0.121 0.000 2.397 274 R HA 0.298 4.638 4.340 -0.001 0.000 0.241 274 R C 2.263 178.609 176.300 0.076 0.000 0.914 274 R CA 0.785 56.944 56.100 0.098 0.000 1.071 274 R CB -1.114 29.244 30.300 0.097 0.000 1.116 274 R HN 0.706 nan 8.270 nan 0.000 0.524 275 S N 1.087 116.821 115.700 0.055 0.000 2.402 275 S HA -0.159 4.311 4.470 -0.001 0.000 0.233 275 S C 1.129 175.753 174.600 0.040 0.000 1.030 275 S CA 1.226 59.450 58.200 0.039 0.000 1.003 275 S CB -0.092 63.113 63.200 0.008 0.000 0.813 275 S HN 0.400 nan 8.310 nan 0.000 0.477 276 E N -0.368 119.855 120.200 0.039 0.000 2.651 276 E HA 0.457 4.806 4.350 -0.001 0.000 0.208 276 E C 0.539 177.167 176.600 0.047 0.000 0.997 276 E CA -0.087 56.333 56.400 0.033 0.000 1.020 276 E CB 0.394 30.102 29.700 0.014 0.000 1.052 276 E HN 0.560 nan 8.360 nan 0.000 0.465 277 I N 0.406 121.016 120.570 0.066 0.000 3.664 277 I HA 0.015 4.184 4.170 -0.001 0.000 0.251 277 I C 0.272 176.444 176.117 0.092 0.000 1.134 277 I CA 0.177 61.522 61.300 0.075 0.000 1.520 277 I CB 0.783 38.832 38.000 0.083 0.000 1.638 277 I HN -0.015 nan 8.210 nan 0.000 0.431 278 D N 0.288 120.752 120.400 0.107 0.000 2.712 278 D HA 0.055 4.695 4.640 -0.001 0.000 0.300 278 D C 1.115 177.497 176.300 0.137 0.000 1.521 278 D CA -0.210 53.868 54.000 0.130 0.000 0.790 278 D CB -0.249 40.622 40.800 0.118 0.000 1.155 278 D HN 0.058 nan 8.370 nan 0.000 0.456 279 L N -0.186 121.116 121.223 0.131 0.000 2.191 279 L HA 0.118 4.457 4.340 -0.001 0.000 0.212 279 L C 1.603 178.558 176.870 0.142 0.000 1.103 279 L CA 1.282 56.190 54.840 0.113 0.000 0.769 279 L CB -0.687 41.426 42.059 0.090 0.000 0.908 279 L HN 0.164 nan 8.230 nan 0.000 0.438 280 F N 0.396 120.372 119.950 0.044 0.000 2.113 280 F HA -0.203 4.323 4.527 -0.001 0.000 0.297 280 F C 2.092 177.928 175.800 0.060 0.000 1.103 280 F CA 1.914 59.941 58.000 0.046 0.000 1.248 280 F CB -0.437 38.587 39.000 0.040 0.000 0.999 280 F HN 0.240 nan 8.300 nan 0.000 0.475 281 N N 0.759 119.509 118.700 0.083 0.000 2.120 281 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 281 N C 1.976 177.479 175.510 -0.013 0.000 1.024 281 N CA 1.949 55.000 53.050 0.002 0.000 0.852 281 N CB -0.456 38.090 38.487 0.098 0.000 1.003 281 N HN 0.336 nan 8.380 nan 0.000 0.424 282 I N 0.674 121.270 120.570 0.043 0.000 2.163 282 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 282 I C 2.291 178.458 176.117 0.082 0.000 1.085 282 I CA 1.190 62.539 61.300 0.081 0.000 1.347 282 I CB -0.204 37.843 38.000 0.079 0.000 1.044 282 I HN 0.125 nan 8.210 nan 0.000 0.408 283 R N 0.878 121.370 120.500 -0.014 0.000 2.083 283 R HA -0.190 4.150 4.340 -0.001 0.000 0.237 283 R C 2.353 178.648 176.300 -0.009 0.000 1.137 283 R CA 1.598 57.681 56.100 -0.028 0.000 0.951 283 R CB -0.221 30.011 30.300 -0.113 0.000 0.851 283 R HN 0.357 nan 8.270 nan 0.000 0.434 284 K N 0.257 120.555 120.400 -0.171 0.000 2.002 284 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 284 K C 2.010 178.596 176.600 -0.022 0.000 1.048 284 K CA 1.199 57.399 56.287 -0.145 0.000 0.930 284 K CB -0.043 32.311 32.500 -0.243 0.000 0.714 284 K HN 0.141 nan 8.250 nan 0.000 0.438 285 E N 0.302 120.510 120.200 0.012 0.000 2.153 285 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 285 E C 1.847 178.480 176.600 0.056 0.000 0.988 285 E CA 0.936 57.350 56.400 0.023 0.000 0.811 285 E CB -0.182 29.551 29.700 0.055 0.000 0.746 285 E HN 0.264 nan 8.360 nan 0.000 0.466 286 F N 1.654 121.632 119.950 0.047 0.000 2.113 286 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 286 F C 2.640 178.533 175.800 0.155 0.000 1.103 286 F CA 1.410 59.531 58.000 0.201 0.000 1.248 286 F CB 0.056 39.160 39.000 0.173 0.000 0.999 286 F HN -0.103 nan 8.300 nan 0.000 0.475 287 R N 1.161 121.827 120.500 0.276 0.000 2.081 287 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 287 R C 2.261 178.556 176.300 -0.008 0.000 1.131 287 R CA 1.993 58.184 56.100 0.152 0.000 0.960 287 R CB -0.670 29.691 30.300 0.103 0.000 0.856 287 R HN 0.304 nan 8.270 nan 0.000 0.436 288 K N -0.415 119.947 120.400 -0.064 0.000 2.025 288 K HA -0.086 4.234 4.320 -0.001 0.000 0.207 288 K C 1.201 177.648 176.600 -0.254 0.000 1.049 288 K CA 1.700 57.911 56.287 -0.126 0.000 0.933 288 K CB -0.053 32.383 32.500 -0.108 0.000 0.714 288 K HN 0.214 nan 8.250 nan 0.000 0.438 289 N N -0.376 118.059 118.700 -0.442 0.000 2.416 289 N HA -0.048 4.692 4.740 -0.001 0.000 0.177 289 N C 0.513 175.343 175.510 -1.134 0.000 1.036 289 N CA 0.888 53.441 53.050 -0.829 0.000 0.901 289 N CB 0.204 38.006 38.487 -1.141 0.000 0.976 289 N HN 0.193 nan 8.380 nan 0.000 0.444 290 F N -0.457 119.238 119.950 -0.425 0.000 2.724 290 F HA 0.472 4.999 4.527 -0.001 0.000 0.310 290 F C 1.126 176.795 175.800 -0.218 0.000 1.107 290 F CA -0.364 57.363 58.000 -0.455 0.000 1.218 290 F CB 0.219 38.742 39.000 -0.795 0.000 1.042 290 F HN -0.158 nan 8.300 nan 0.000 0.540 291 A N 0.890 123.678 122.820 -0.053 0.000 2.799 291 A HA -0.259 4.061 4.320 -0.001 0.000 0.274 291 A C 0.687 178.314 177.584 0.072 0.000 1.393 291 A CA 1.622 53.662 52.037 0.004 0.000 0.909 291 A CB -2.447 16.550 19.000 -0.004 0.000 1.012 291 A HN 0.535 nan 8.150 nan 0.000 0.653 292 T N -2.464 112.173 114.554 0.139 0.000 2.923 292 T HA 0.678 5.028 4.350 -0.001 0.000 0.311 292 T C -0.253 174.655 174.700 0.347 0.000 1.183 292 T CA 0.277 62.502 62.100 0.208 0.000 1.020 292 T CB 1.515 70.519 68.868 0.227 0.000 1.165 292 T HN 1.731 nan 8.240 nan 0.000 0.482 293 S N 2.101 117.966 115.700 0.275 0.000 2.585 293 S HA 0.265 4.735 4.470 -0.001 0.000 0.273 293 S C 1.284 176.036 174.600 0.253 0.000 1.339 293 S CA -0.821 57.543 58.200 0.274 0.000 1.028 293 S CB 0.689 63.983 63.200 0.156 0.000 0.906 293 S HN 0.880 nan 8.310 nan 0.000 0.528 294 L N 1.649 122.853 121.223 -0.031 0.000 2.131 294 L HA -0.013 4.327 4.340 -0.001 0.000 0.210 294 L C 1.991 178.734 176.870 -0.213 0.000 1.092 294 L CA 1.727 56.198 54.840 -0.615 0.000 0.759 294 L CB -1.417 40.193 42.059 -0.749 0.000 0.903 294 L HN 0.887 nan 8.230 nan 0.000 0.435 295 Y N 0.433 120.647 120.300 -0.143 0.000 2.097 295 Y HA -0.323 4.226 4.550 -0.001 0.000 0.282 295 Y C 2.905 178.770 175.900 -0.057 0.000 1.152 295 Y CA 2.336 60.383 58.100 -0.088 0.000 1.136 295 Y CB -0.691 37.744 38.460 -0.041 0.000 0.975 295 Y HN 0.478 nan 8.280 nan 0.000 0.498 296 S N -0.246 115.616 115.700 0.271 0.000 2.370 296 S HA -0.260 4.210 4.470 -0.001 0.000 0.226 296 S C 2.071 176.710 174.600 0.065 0.000 1.033 296 S CA 1.522 59.832 58.200 0.184 0.000 1.011 296 S CB -0.623 62.683 63.200 0.175 0.000 0.852 296 S HN 0.448 nan 8.310 nan 0.000 0.457 297 M N 1.436 121.068 119.600 0.054 0.000 2.065 297 M HA 0.016 4.496 4.480 -0.001 0.000 0.259 297 M C 2.330 178.583 176.300 -0.078 0.000 1.069 297 M CA 1.484 56.794 55.300 0.016 0.000 1.110 297 M CB -1.088 31.541 32.600 0.049 0.000 1.328 297 M HN 0.390 nan 8.290 nan 0.000 0.405 298 I N -0.413 120.061 120.570 -0.160 0.000 2.202 298 I HA -0.332 3.837 4.170 -0.001 0.000 0.242 298 I C 2.508 178.501 176.117 -0.205 0.000 1.091 298 I CA 1.218 62.391 61.300 -0.213 0.000 1.368 298 I CB -0.556 37.261 38.000 -0.304 0.000 1.058 298 I HN 0.330 nan 8.210 nan 0.000 0.410 299 K N 1.249 121.507 120.400 -0.237 0.000 2.074 299 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 299 K C 1.896 178.448 176.600 -0.081 0.000 1.048 299 K CA 1.812 57.988 56.287 -0.185 0.000 0.926 299 K CB -0.329 32.090 32.500 -0.135 0.000 0.713 299 K HN 0.415 nan 8.250 nan 0.000 0.444 300 G N -0.574 108.199 108.800 -0.046 0.000 2.985 300 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.209 300 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.209 300 G C 0.572 175.458 174.900 -0.023 0.000 1.165 300 G CA 0.327 45.416 45.100 -0.019 0.000 0.776 300 G HN 0.350 nan 8.290 nan 0.000 0.541 301 D N -0.841 119.535 120.400 -0.040 0.000 2.454 301 D HA 0.137 4.777 4.640 -0.001 0.000 0.214 301 D C 1.410 177.713 176.300 0.004 0.000 1.088 301 D CA 0.549 54.534 54.000 -0.024 0.000 0.855 301 D CB 0.836 41.612 40.800 -0.039 0.000 1.025 301 D HN 0.332 nan 8.370 nan 0.000 0.502 302 T N -2.361 112.181 114.554 -0.021 0.000 2.905 302 T HA 0.767 5.116 4.350 -0.001 0.000 0.283 302 T C -0.147 174.567 174.700 0.023 0.000 1.031 302 T CA -0.624 61.494 62.100 0.029 0.000 1.002 302 T CB 1.941 70.744 68.868 -0.107 0.000 1.200 302 T HN -0.030 nan 8.240 nan 0.000 0.560 303 S N -1.557 114.195 115.700 0.087 0.000 2.615 303 S HA 0.786 5.256 4.470 -0.001 0.000 0.269 303 S C 0.417 175.054 174.600 0.062 0.000 1.161 303 S CA -0.145 58.081 58.200 0.044 0.000 0.817 303 S CB 0.853 64.074 63.200 0.034 0.000 1.131 303 S HN 2.509 nan 8.310 nan 0.000 0.467 304 G N 1.424 110.224 108.800 0.001 0.000 2.645 304 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.246 304 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.246 304 G C 0.087 174.935 174.900 -0.086 0.000 1.322 304 G CA 0.581 45.656 45.100 -0.042 0.000 0.898 304 G HN 0.840 nan 8.290 nan 0.000 0.573 305 D N -1.055 119.206 120.400 -0.232 0.000 2.149 305 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 305 D C 1.889 178.123 176.300 -0.110 0.000 0.990 305 D CA 2.119 55.849 54.000 -0.451 0.000 0.839 305 D CB -0.226 39.779 40.800 -1.325 0.000 0.948 305 D HN 0.467 nan 8.370 nan 0.000 0.460 306 Y N 2.248 122.529 120.300 -0.031 0.000 2.053 306 Y HA -0.291 4.258 4.550 -0.001 0.000 0.277 306 Y C 2.325 178.265 175.900 0.066 0.000 1.159 306 Y CA 2.031 60.242 58.100 0.185 0.000 1.125 306 Y CB -0.371 38.164 38.460 0.125 0.000 0.969 306 Y HN -0.152 nan 8.280 nan 0.000 0.492 307 K N 0.198 120.550 120.400 -0.081 0.000 2.032 307 K HA -0.242 4.078 4.320 -0.001 0.000 0.209 307 K C 2.327 178.815 176.600 -0.187 0.000 1.048 307 K CA 1.775 57.926 56.287 -0.227 0.000 0.927 307 K CB -0.229 32.200 32.500 -0.119 0.000 0.712 307 K HN 0.118 nan 8.250 nan 0.000 0.441 308 K N 0.491 120.831 120.400 -0.099 0.000 2.032 308 K HA -0.126 4.194 4.320 -0.001 0.000 0.209 308 K C 2.058 178.632 176.600 -0.043 0.000 1.048 308 K CA 1.537 57.783 56.287 -0.069 0.000 0.927 308 K CB -0.425 32.042 32.500 -0.054 0.000 0.712 308 K HN 0.321 nan 8.250 nan 0.000 0.441 309 A N 1.211 124.041 122.820 0.016 0.000 1.877 309 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 309 A C 2.398 179.954 177.584 -0.047 0.000 1.186 309 A CA 1.242 53.309 52.037 0.051 0.000 0.620 309 A CB -0.621 18.497 19.000 0.196 0.000 0.822 309 A HN 0.259 nan 8.150 nan 0.000 0.443 310 L N -0.576 120.558 121.223 -0.148 0.000 2.042 310 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 310 L C 2.560 179.315 176.870 -0.193 0.000 1.076 310 L CA 1.218 55.930 54.840 -0.213 0.000 0.749 310 L CB -0.561 41.266 42.059 -0.387 0.000 0.893 310 L HN 0.389 nan 8.230 nan 0.000 0.432 311 L N -0.742 120.339 121.223 -0.236 0.000 2.131 311 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 311 L C 2.464 179.314 176.870 -0.033 0.000 1.092 311 L CA 1.019 55.695 54.840 -0.273 0.000 0.759 311 L CB -0.387 41.429 42.059 -0.405 0.000 0.903 311 L HN 0.290 nan 8.230 nan 0.000 0.435 312 L N -0.717 120.499 121.223 -0.012 0.000 2.072 312 L HA -0.186 4.154 4.340 -0.001 0.000 0.205 312 L C 2.463 179.352 176.870 0.032 0.000 1.079 312 L CA 1.012 55.874 54.840 0.037 0.000 0.752 312 L CB -0.311 41.763 42.059 0.025 0.000 0.906 312 L HN 0.247 nan 8.230 nan 0.000 0.436 313 L N -1.209 120.014 121.223 -0.001 0.000 2.027 313 L HA -0.260 4.080 4.340 -0.001 0.000 0.206 313 L C 2.845 179.726 176.870 0.018 0.000 1.074 313 L CA 1.066 55.907 54.840 0.001 0.000 0.745 313 L CB -0.584 41.461 42.059 -0.024 0.000 0.898 313 L HN 0.445 nan 8.230 nan 0.000 0.433 314 C N -0.130 119.170 119.300 0.001 0.000 2.496 314 C HA 0.193 4.653 4.460 -0.001 0.000 0.281 314 C C 1.780 176.832 174.990 0.102 0.000 1.250 314 C CA 0.734 59.764 59.018 0.020 0.000 1.717 314 C CB -1.212 26.500 27.740 -0.047 0.000 2.082 314 C HN 0.739 nan 8.230 nan 0.000 0.472 315 G N -1.277 107.629 108.800 0.177 0.000 2.645 315 G HA2 0.285 4.244 3.960 -0.001 0.000 0.239 315 G HA3 0.285 4.244 3.960 -0.001 0.000 0.239 315 G C 0.643 175.668 174.900 0.209 0.000 1.331 315 G CA 0.288 45.516 45.100 0.214 0.000 0.890 315 G HN 2.288 nan 8.290 nan 0.000 0.572 316 G N -1.015 107.850 108.800 0.108 0.000 2.367 316 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.295 316 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.295 316 G C 0.660 175.515 174.900 -0.074 0.000 1.019 316 G CA 1.354 46.486 45.100 0.054 0.000 1.224 316 G HN 1.448 nan 8.290 nan 0.000 0.510 317 E N -0.895 119.120 120.200 -0.308 0.000 2.347 317 E HA -0.082 4.268 4.350 -0.001 0.000 0.196 317 E C 1.695 178.125 176.600 -0.282 0.000 1.008 317 E CA 0.829 56.829 56.400 -0.666 0.000 0.852 317 E CB 0.117 29.270 29.700 -0.912 0.000 0.783 317 E HN 0.683 nan 8.360 nan 0.000 0.505 318 D N 0.109 120.426 120.400 -0.138 0.000 2.125 318 D HA -0.057 4.582 4.640 -0.001 0.000 0.266 318 D C 0.106 176.392 176.300 -0.023 0.000 1.124 318 D CA 0.892 54.854 54.000 -0.063 0.000 0.913 318 D CB 0.108 40.892 40.800 -0.026 0.000 0.964 318 D HN -0.098 nan 8.370 nan 0.000 0.370 319 D N 0.000 120.402 120.400 0.004 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 319 D CA 0.000 54.010 54.000 0.016 0.000 0.868 319 D CB 0.000 40.819 40.800 0.032 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683