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 1a8a_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 0.097 0.000 1.274 2 A CA 0.000 52.080 52.037 0.072 0.000 0.836 2 A CB 0.000 19.043 19.000 0.072 0.000 0.831 3 L N 1.681 122.953 121.223 0.082 0.000 2.305 3 L HA 0.708 5.047 4.340 -0.001 0.000 0.281 3 L C 0.201 177.127 176.870 0.094 0.000 1.085 3 L CA 0.224 55.124 54.840 0.099 0.000 0.813 3 L CB 0.884 42.990 42.059 0.078 0.000 1.157 3 L HN 0.358 nan 8.230 nan 0.000 0.436 4 R N 2.887 123.468 120.500 0.136 0.000 2.535 4 R HA 0.528 4.867 4.340 -0.001 0.000 0.274 4 R C -0.570 175.816 176.300 0.144 0.000 1.090 4 R CA -0.328 55.829 56.100 0.095 0.000 0.930 4 R CB 1.674 31.979 30.300 0.009 0.000 1.223 4 R HN 0.821 nan 8.270 nan 0.000 0.441 5 G N -0.088 108.762 108.800 0.084 0.000 2.543 5 G HA2 0.218 4.178 3.960 -0.001 0.000 0.290 5 G HA3 0.218 4.178 3.960 -0.001 0.000 0.290 5 G C 0.768 175.720 174.900 0.087 0.000 1.310 5 G CA 0.171 45.325 45.100 0.090 0.000 1.025 5 G HN 0.624 nan 8.290 nan 0.000 0.502 6 T N -3.672 110.930 114.554 0.081 0.000 3.001 6 T HA 0.265 4.614 4.350 -0.001 0.000 0.251 6 T C 0.358 175.078 174.700 0.033 0.000 1.040 6 T CA -0.017 62.129 62.100 0.075 0.000 0.985 6 T CB 0.280 69.207 68.868 0.098 0.000 1.011 6 T HN 0.211 nan 8.240 nan 0.000 0.509 7 V N 2.729 122.653 119.914 0.016 0.000 2.417 7 V HA 0.599 4.718 4.120 -0.001 0.000 0.291 7 V C -0.087 176.005 176.094 -0.003 0.000 1.024 7 V CA -0.501 61.799 62.300 0.000 0.000 0.861 7 V CB 1.521 33.333 31.823 -0.018 0.000 0.985 7 V HN 0.515 nan 8.190 nan 0.000 0.436 8 T N 1.855 116.410 114.554 0.002 0.000 2.858 8 T HA 0.403 4.752 4.350 -0.001 0.000 0.285 8 T C -0.921 173.782 174.700 0.005 0.000 1.052 8 T CA -0.866 61.233 62.100 -0.001 0.000 1.009 8 T CB 1.308 70.178 68.868 0.003 0.000 1.241 8 T HN 0.559 nan 8.240 nan 0.000 0.542 9 D N 1.114 121.510 120.400 -0.006 0.000 2.425 9 D HA 0.163 4.802 4.640 -0.001 0.000 0.247 9 D C -0.509 175.837 176.300 0.076 0.000 1.147 9 D CA 0.051 54.046 54.000 -0.008 0.000 0.879 9 D CB 0.443 41.222 40.800 -0.036 0.000 1.179 9 D HN 0.315 nan 8.370 nan 0.000 0.456 10 F N 1.683 121.591 119.950 -0.070 0.000 2.443 10 F HA 0.093 4.620 4.527 -0.001 0.000 0.353 10 F C 0.405 176.230 175.800 0.041 0.000 1.101 10 F CA -0.381 57.620 58.000 0.002 0.000 1.226 10 F CB 0.722 39.745 39.000 0.037 0.000 1.140 10 F HN 0.000 nan 8.300 nan 0.000 0.557 11 S N 3.547 118.945 115.700 -0.504 0.000 2.545 11 S HA 0.470 4.940 4.470 -0.001 0.000 0.275 11 S C 0.388 174.509 174.600 -0.799 0.000 1.299 11 S CA 0.232 58.164 58.200 -0.448 0.000 1.048 11 S CB 0.738 63.765 63.200 -0.289 0.000 0.938 11 S HN 1.367 nan 8.310 nan 0.000 0.496 12 G N 2.681 111.256 108.800 -0.375 0.000 2.289 12 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.280 12 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.280 12 G C -0.299 174.552 174.900 -0.082 0.000 1.089 12 G CA -0.271 44.675 45.100 -0.258 0.000 0.939 12 G HN 0.604 nan 8.290 nan 0.000 0.499 13 F N 1.113 121.038 119.950 -0.043 0.000 2.399 13 F HA 0.606 5.133 4.527 -0.001 0.000 0.342 13 F C 0.033 175.917 175.800 0.141 0.000 1.106 13 F CA -1.306 56.846 58.000 0.255 0.000 1.196 13 F CB 1.478 40.616 39.000 0.229 0.000 1.163 13 F HN 0.105 nan 8.300 nan 0.000 0.547 14 D N 4.048 124.157 120.400 -0.484 0.000 2.402 14 D HA 0.230 4.869 4.640 -0.001 0.000 0.252 14 D C 0.949 176.753 176.300 -0.825 0.000 1.294 14 D CA -0.043 53.662 54.000 -0.492 0.000 0.948 14 D CB 1.428 42.126 40.800 -0.170 0.000 1.202 14 D HN 0.751 nan 8.370 nan 0.000 0.561 15 G N 3.034 111.190 108.800 -1.073 0.000 2.469 15 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.220 15 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.220 15 G C 1.485 176.251 174.900 -0.224 0.000 1.136 15 G CA 0.520 45.226 45.100 -0.657 0.000 0.759 15 G HN 0.445 nan 8.290 nan 0.000 0.562 16 R N 0.128 120.523 120.500 -0.175 0.000 2.073 16 R HA 0.108 4.447 4.340 -0.001 0.000 0.229 16 R C 3.083 179.367 176.300 -0.027 0.000 1.120 16 R CA 0.958 57.015 56.100 -0.072 0.000 0.967 16 R CB -0.307 29.946 30.300 -0.078 0.000 0.862 16 R HN 0.353 nan 8.270 nan 0.000 0.436 17 A N 1.484 124.270 122.820 -0.057 0.000 1.902 17 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 17 A C 1.468 179.069 177.584 0.028 0.000 1.181 17 A CA 1.821 53.854 52.037 -0.006 0.000 0.623 17 A CB -0.318 18.673 19.000 -0.014 0.000 0.818 17 A HN 0.203 nan 8.150 nan 0.000 0.443 18 D N -0.064 120.339 120.400 0.005 0.000 2.183 18 D HA 0.050 4.690 4.640 -0.001 0.000 0.203 18 D C 2.117 178.494 176.300 0.130 0.000 0.969 18 D CA 1.246 55.282 54.000 0.060 0.000 0.842 18 D CB -0.366 40.483 40.800 0.082 0.000 0.957 18 D HN 0.439 nan 8.370 nan 0.000 0.484 19 A N 0.882 123.812 122.820 0.184 0.000 1.969 19 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 19 A C 2.065 179.904 177.584 0.424 0.000 1.169 19 A CA 1.220 53.488 52.037 0.385 0.000 0.635 19 A CB -0.355 18.903 19.000 0.429 0.000 0.810 19 A HN 0.113 nan 8.150 nan 0.000 0.445 20 E N -0.486 119.885 120.200 0.284 0.000 2.072 20 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 20 E C 1.933 178.612 176.600 0.131 0.000 0.985 20 E CA 1.123 57.666 56.400 0.237 0.000 0.801 20 E CB -0.199 29.605 29.700 0.173 0.000 0.750 20 E HN 0.342 nan 8.360 nan 0.000 0.452 21 V N 1.155 121.133 119.914 0.108 0.000 2.332 21 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 21 V C 2.199 178.337 176.094 0.073 0.000 1.055 21 V CA 1.559 63.900 62.300 0.069 0.000 1.038 21 V CB -0.414 31.440 31.823 0.051 0.000 0.651 21 V HN 0.301 nan 8.190 nan 0.000 0.450 22 L N -0.611 120.681 121.223 0.115 0.000 2.093 22 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 22 L C 2.709 179.668 176.870 0.148 0.000 1.085 22 L CA 1.413 56.314 54.840 0.102 0.000 0.755 22 L CB -0.522 41.577 42.059 0.067 0.000 0.904 22 L HN 0.261 nan 8.230 nan 0.000 0.435 23 R N 0.931 121.546 120.500 0.191 0.000 2.073 23 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 23 R C 2.190 178.439 176.300 -0.085 0.000 1.134 23 R CA 1.580 57.656 56.100 -0.040 0.000 0.952 23 R CB -0.145 29.782 30.300 -0.622 0.000 0.850 23 R HN 0.191 nan 8.270 nan 0.000 0.433 24 K N -0.376 119.995 120.400 -0.049 0.000 2.097 24 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 24 K C 1.912 178.506 176.600 -0.011 0.000 1.049 24 K CA 1.329 57.597 56.287 -0.033 0.000 0.933 24 K CB -0.186 32.309 32.500 -0.009 0.000 0.717 24 K HN 0.264 nan 8.250 nan 0.000 0.442 25 A N 0.436 123.262 122.820 0.009 0.000 2.225 25 A HA -0.075 4.244 4.320 -0.001 0.000 0.215 25 A C 1.800 179.393 177.584 0.014 0.000 1.164 25 A CA 1.288 53.334 52.037 0.014 0.000 0.710 25 A CB -0.269 18.745 19.000 0.023 0.000 0.780 25 A HN 0.238 nan 8.150 nan 0.000 0.473 26 M N -2.190 117.416 119.600 0.010 0.000 2.279 26 M HA 0.165 4.644 4.480 -0.001 0.000 0.278 26 M C 0.632 176.929 176.300 -0.004 0.000 1.142 26 M CA -0.063 55.243 55.300 0.011 0.000 1.119 26 M CB 0.358 32.973 32.600 0.025 0.000 1.741 26 M HN 0.184 nan 8.290 nan 0.000 0.601 27 K N 1.918 122.302 120.400 -0.028 0.000 2.489 27 K HA 0.302 4.621 4.320 -0.001 0.000 0.278 27 K C 0.348 176.933 176.600 -0.025 0.000 1.000 27 K CA 1.303 57.565 56.287 -0.043 0.000 1.012 27 K CB 0.173 32.625 32.500 -0.079 0.000 0.903 27 K HN 0.331 nan 8.250 nan 0.000 0.485 28 G N 2.174 110.963 108.800 -0.020 0.000 2.685 28 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.387 28 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.387 28 G C -0.903 173.993 174.900 -0.006 0.000 1.324 28 G CA -0.570 44.522 45.100 -0.013 0.000 0.878 28 G HN 0.666 nan 8.290 nan 0.000 0.527 29 L N 1.383 122.603 121.223 -0.005 0.000 2.456 29 L HA 0.496 4.836 4.340 -0.001 0.000 0.272 29 L C 1.447 178.316 176.870 -0.001 0.000 1.189 29 L CA 1.657 56.496 54.840 -0.002 0.000 0.846 29 L CB 0.451 42.509 42.059 -0.003 0.000 1.111 29 L HN 2.561 nan 8.230 nan 0.000 0.475 30 G N 2.455 111.256 108.800 0.001 0.000 2.756 30 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.678 30 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.678 30 G C -0.708 174.197 174.900 0.007 0.000 1.349 30 G CA -0.476 44.626 45.100 0.003 0.000 0.847 30 G HN 0.701 nan 8.290 nan 0.000 0.548 31 T N 0.011 114.571 114.554 0.010 0.000 3.032 31 T HA 0.472 4.821 4.350 -0.001 0.000 0.312 31 T C -1.078 173.632 174.700 0.015 0.000 1.078 31 T CA -0.330 61.782 62.100 0.021 0.000 1.028 31 T CB 1.987 70.879 68.868 0.039 0.000 1.091 31 T HN 0.797 nan 8.240 nan 0.000 0.457 32 D N 2.100 122.510 120.400 0.017 0.000 2.563 32 D HA 0.217 4.856 4.640 -0.001 0.000 0.222 32 D C 0.969 177.283 176.300 0.024 0.000 1.145 32 D CA -0.470 53.536 54.000 0.010 0.000 1.001 32 D CB 0.549 41.354 40.800 0.008 0.000 1.049 32 D HN 0.427 nan 8.370 nan 0.000 0.515 33 E N 0.647 120.858 120.200 0.018 0.000 2.219 33 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 33 E C 1.355 177.963 176.600 0.013 0.000 0.998 33 E CA 0.860 57.283 56.400 0.039 0.000 0.818 33 E CB 0.129 29.745 29.700 -0.139 0.000 0.741 33 E HN 0.488 nan 8.360 nan 0.000 0.477 34 D N -0.415 119.968 120.400 -0.028 0.000 2.144 34 D HA -0.053 4.587 4.640 -0.001 0.000 0.200 34 D C 1.541 177.847 176.300 0.010 0.000 0.978 34 D CA 0.932 54.918 54.000 -0.022 0.000 0.833 34 D CB 0.202 40.983 40.800 -0.033 0.000 0.961 34 D HN 0.106 nan 8.370 nan 0.000 0.470 35 S N 0.289 115.999 115.700 0.017 0.000 2.428 35 S HA -0.040 4.429 4.470 -0.001 0.000 0.230 35 S C 2.133 176.748 174.600 0.025 0.000 1.014 35 S CA 0.201 58.411 58.200 0.017 0.000 0.957 35 S CB 0.133 63.342 63.200 0.015 0.000 0.784 35 S HN 0.284 nan 8.310 nan 0.000 0.499 36 I N 1.688 122.289 120.570 0.052 0.000 2.113 36 I HA -0.189 3.980 4.170 -0.001 0.000 0.238 36 I C 2.413 178.571 176.117 0.069 0.000 1.070 36 I CA 1.193 62.528 61.300 0.059 0.000 1.332 36 I CB -0.402 37.662 38.000 0.107 0.000 1.044 36 I HN 0.277 nan 8.210 nan 0.000 0.402 37 L N 0.679 121.988 121.223 0.144 0.000 1.994 37 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 37 L C 2.343 179.243 176.870 0.049 0.000 1.071 37 L CA 1.887 56.817 54.840 0.150 0.000 0.745 37 L CB -0.566 41.619 42.059 0.209 0.000 0.892 37 L HN 0.328 nan 8.230 nan 0.000 0.431 38 N N 0.119 118.833 118.700 0.023 0.000 2.223 38 N HA -0.203 4.537 4.740 -0.001 0.000 0.185 38 N C 1.930 177.417 175.510 -0.038 0.000 1.016 38 N CA 1.700 54.745 53.050 -0.009 0.000 0.863 38 N CB -0.066 38.414 38.487 -0.013 0.000 0.983 38 N HN 0.463 nan 8.380 nan 0.000 0.429 39 L N 0.893 122.093 121.223 -0.037 0.000 2.049 39 L HA 0.005 4.345 4.340 -0.001 0.000 0.203 39 L C 2.194 179.018 176.870 -0.077 0.000 1.074 39 L CA 0.618 55.414 54.840 -0.073 0.000 0.749 39 L CB -0.143 41.890 42.059 -0.043 0.000 0.907 39 L HN 0.056 nan 8.230 nan 0.000 0.439 40 L N -0.294 120.899 121.223 -0.050 0.000 2.046 40 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 40 L C 2.576 179.404 176.870 -0.070 0.000 1.077 40 L CA 1.857 56.660 54.840 -0.062 0.000 0.747 40 L CB -1.061 40.957 42.059 -0.067 0.000 0.896 40 L HN 0.468 nan 8.230 nan 0.000 0.432 41 T N -2.936 111.586 114.554 -0.054 0.000 3.098 41 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 41 T C 1.322 175.987 174.700 -0.058 0.000 1.145 41 T CA 0.745 62.814 62.100 -0.053 0.000 1.092 41 T CB -0.087 68.760 68.868 -0.035 0.000 0.908 41 T HN 0.310 nan 8.240 nan 0.000 0.526 42 A N 0.653 123.423 122.820 -0.084 0.000 2.423 42 A HA 0.458 4.777 4.320 -0.001 0.000 0.246 42 A C 0.637 178.145 177.584 -0.128 0.000 1.278 42 A CA -0.629 51.345 52.037 -0.106 0.000 0.903 42 A CB 0.154 19.046 19.000 -0.180 0.000 0.997 42 A HN 0.192 nan 8.150 nan 0.000 0.510 43 R N 0.519 120.954 120.500 -0.109 0.000 2.670 43 R HA 0.465 4.804 4.340 -0.001 0.000 0.289 43 R C 0.073 176.302 176.300 -0.118 0.000 0.965 43 R CA -0.244 55.781 56.100 -0.125 0.000 0.899 43 R CB 1.520 31.744 30.300 -0.127 0.000 1.173 43 R HN 0.381 nan 8.270 nan 0.000 0.456 44 S N 0.602 116.217 115.700 -0.142 0.000 2.608 44 S HA 0.030 4.500 4.470 -0.001 0.000 0.261 44 S C 1.159 175.681 174.600 -0.129 0.000 1.314 44 S CA -0.517 57.613 58.200 -0.116 0.000 0.992 44 S CB 0.924 64.059 63.200 -0.108 0.000 0.935 44 S HN 0.671 nan 8.310 nan 0.000 0.564 45 N N 1.111 119.751 118.700 -0.100 0.000 2.149 45 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 45 N C 1.768 177.222 175.510 -0.093 0.000 1.019 45 N CA 1.578 54.570 53.050 -0.096 0.000 0.857 45 N CB -0.682 37.758 38.487 -0.078 0.000 0.997 45 N HN 0.792 nan 8.380 nan 0.000 0.426 46 A N 0.809 123.571 122.820 -0.095 0.000 1.898 46 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 46 A C 2.210 179.720 177.584 -0.124 0.000 1.181 46 A CA 1.049 53.035 52.037 -0.085 0.000 0.620 46 A CB -0.559 18.395 19.000 -0.076 0.000 0.819 46 A HN 0.447 nan 8.150 nan 0.000 0.442 47 Q N -0.520 119.128 119.800 -0.254 0.000 2.030 47 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 47 Q C 2.320 178.223 176.000 -0.162 0.000 0.986 47 Q CA 1.735 57.246 55.803 -0.487 0.000 0.843 47 Q CB -0.222 28.023 28.738 -0.822 0.000 0.904 47 Q HN 0.627 nan 8.270 nan 0.000 0.420 48 R N 0.161 120.595 120.500 -0.109 0.000 2.139 48 R HA -0.176 4.163 4.340 -0.001 0.000 0.243 48 R C 2.213 178.510 176.300 -0.005 0.000 1.145 48 R CA 1.112 57.189 56.100 -0.039 0.000 0.976 48 R CB -0.108 30.144 30.300 -0.080 0.000 0.866 48 R HN 0.288 nan 8.270 nan 0.000 0.449 49 Q N 0.581 120.374 119.800 -0.012 0.000 2.123 49 Q HA -0.122 4.217 4.340 -0.001 0.000 0.199 49 Q C 1.973 178.010 176.000 0.061 0.000 0.966 49 Q CA 1.358 57.166 55.803 0.009 0.000 0.845 49 Q CB -0.143 28.593 28.738 -0.003 0.000 0.907 49 Q HN 0.407 nan 8.270 nan 0.000 0.439 50 Q N 0.319 120.184 119.800 0.107 0.000 2.050 50 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 50 Q C 2.149 178.277 176.000 0.214 0.000 0.980 50 Q CA 1.103 57.019 55.803 0.189 0.000 0.840 50 Q CB -0.122 28.817 28.738 0.334 0.000 0.898 50 Q HN 0.331 nan 8.270 nan 0.000 0.424 51 I N 0.066 120.797 120.570 0.268 0.000 2.163 51 I HA -0.336 3.833 4.170 -0.001 0.000 0.243 51 I C 2.241 178.452 176.117 0.156 0.000 1.085 51 I CA 1.137 62.569 61.300 0.220 0.000 1.347 51 I CB -0.394 37.731 38.000 0.209 0.000 1.044 51 I HN 0.228 nan 8.210 nan 0.000 0.408 52 A N 1.000 123.876 122.820 0.093 0.000 1.972 52 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 52 A C 2.137 179.796 177.584 0.125 0.000 1.169 52 A CA 2.027 54.103 52.037 0.064 0.000 0.635 52 A CB -0.602 18.401 19.000 0.004 0.000 0.810 52 A HN 0.653 nan 8.150 nan 0.000 0.446 53 E N -0.535 119.729 120.200 0.107 0.000 2.170 53 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 53 E C 1.548 178.208 176.600 0.099 0.000 0.981 53 E CA 0.971 57.428 56.400 0.094 0.000 0.830 53 E CB -0.266 29.472 29.700 0.063 0.000 0.775 53 E HN 0.429 nan 8.360 nan 0.000 0.470 54 E N 0.490 120.753 120.200 0.106 0.000 2.085 54 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 54 E C 1.769 178.419 176.600 0.083 0.000 0.994 54 E CA 1.056 57.495 56.400 0.065 0.000 0.801 54 E CB -0.462 29.274 29.700 0.061 0.000 0.743 54 E HN 0.419 nan 8.360 nan 0.000 0.453 55 F N 1.721 121.696 119.950 0.042 0.000 2.216 55 F HA -0.168 4.359 4.527 -0.001 0.000 0.300 55 F C 2.332 178.191 175.800 0.098 0.000 1.085 55 F CA 1.453 59.538 58.000 0.141 0.000 1.326 55 F CB 0.148 39.260 39.000 0.186 0.000 1.027 55 F HN -0.106 nan 8.300 nan 0.000 0.497 56 K N -0.451 120.097 120.400 0.247 0.000 2.116 56 K HA -0.113 4.206 4.320 -0.001 0.000 0.203 56 K C 2.203 178.791 176.600 -0.020 0.000 1.052 56 K CA 1.558 57.927 56.287 0.137 0.000 0.952 56 K CB -0.262 32.325 32.500 0.144 0.000 0.729 56 K HN 0.424 nan 8.250 nan 0.000 0.446 57 T N -0.349 114.170 114.554 -0.058 0.000 2.777 57 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 57 T C 2.032 176.590 174.700 -0.237 0.000 1.040 57 T CA 0.805 62.839 62.100 -0.110 0.000 1.141 57 T CB -0.363 68.456 68.868 -0.082 0.000 0.868 57 T HN 0.103 nan 8.240 nan 0.000 0.444 58 L N -0.898 120.070 121.223 -0.425 0.000 2.017 58 L HA 0.070 4.409 4.340 -0.001 0.000 0.208 58 L C 2.146 178.427 176.870 -0.981 0.000 1.073 58 L CA 1.612 55.960 54.840 -0.820 0.000 0.745 58 L CB -0.456 40.789 42.059 -1.357 0.000 0.894 58 L HN 0.280 nan 8.230 nan 0.000 0.432 59 F N -1.354 118.447 119.950 -0.248 0.000 2.728 59 F HA 0.357 4.884 4.527 -0.001 0.000 0.314 59 F C 1.581 177.280 175.800 -0.169 0.000 1.094 59 F CA 0.123 57.963 58.000 -0.267 0.000 1.217 59 F CB -0.225 38.477 39.000 -0.497 0.000 1.056 59 F HN 0.078 nan 8.300 nan 0.000 0.577 60 G N 1.674 110.463 108.800 -0.018 0.000 2.221 60 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.265 60 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.265 60 G C 0.203 175.146 174.900 0.070 0.000 1.041 60 G CA -0.039 45.075 45.100 0.024 0.000 0.807 60 G HN 0.387 nan 8.290 nan 0.000 0.502 61 R N -0.334 120.238 120.500 0.120 0.000 2.807 61 R HA 0.470 4.809 4.340 -0.001 0.000 0.276 61 R C -1.136 175.371 176.300 0.345 0.000 0.979 61 R CA -0.949 55.275 56.100 0.206 0.000 0.928 61 R CB 1.529 31.956 30.300 0.211 0.000 1.191 61 R HN 0.210 nan 8.270 nan 0.000 0.471 62 D N 2.622 123.180 120.400 0.263 0.000 2.274 62 D HA 0.023 4.663 4.640 -0.001 0.000 0.239 62 D C 0.726 177.098 176.300 0.121 0.000 1.104 62 D CA -0.312 53.800 54.000 0.188 0.000 0.840 62 D CB 1.568 42.422 40.800 0.090 0.000 1.100 62 D HN 0.239 nan 8.370 nan 0.000 0.477 63 L N 5.246 126.452 121.223 -0.029 0.000 2.012 63 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 63 L C 1.925 178.638 176.870 -0.262 0.000 1.073 63 L CA 1.752 56.324 54.840 -0.447 0.000 0.748 63 L CB -0.501 41.229 42.059 -0.549 0.000 0.891 63 L HN 0.414 nan 8.230 nan 0.000 0.431 64 V N -0.211 119.614 119.914 -0.148 0.000 2.548 64 V HA -0.212 3.908 4.120 -0.001 0.000 0.249 64 V C 2.205 178.250 176.094 -0.082 0.000 1.055 64 V CA 1.784 64.010 62.300 -0.123 0.000 1.065 64 V CB -0.874 30.889 31.823 -0.101 0.000 0.681 64 V HN 0.500 nan 8.190 nan 0.000 0.462 65 N N 0.046 118.721 118.700 -0.041 0.000 2.270 65 N HA -0.136 4.603 4.740 -0.001 0.000 0.181 65 N C 1.479 176.984 175.510 -0.009 0.000 1.016 65 N CA 1.208 54.251 53.050 -0.012 0.000 0.870 65 N CB -0.094 38.404 38.487 0.018 0.000 0.979 65 N HN 0.410 nan 8.380 nan 0.000 0.431 66 D N 0.093 120.489 120.400 -0.007 0.000 2.123 66 D HA -0.063 4.576 4.640 -0.001 0.000 0.200 66 D C 1.846 178.128 176.300 -0.030 0.000 0.976 66 D CA 0.847 54.851 54.000 0.007 0.000 0.831 66 D CB -0.111 40.723 40.800 0.055 0.000 0.974 66 D HN 0.269 nan 8.370 nan 0.000 0.469 67 M N 0.212 119.764 119.600 -0.081 0.000 2.106 67 M HA -0.203 4.277 4.480 -0.001 0.000 0.259 67 M C 2.065 178.325 176.300 -0.068 0.000 1.068 67 M CA 1.399 56.645 55.300 -0.090 0.000 1.100 67 M CB -0.169 32.343 32.600 -0.145 0.000 1.351 67 M HN -0.126 nan 8.290 nan 0.000 0.404 68 K N -0.254 120.110 120.400 -0.061 0.000 2.152 68 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 68 K C 1.975 178.564 176.600 -0.019 0.000 1.048 68 K CA 1.534 57.796 56.287 -0.042 0.000 0.933 68 K CB 0.009 32.490 32.500 -0.032 0.000 0.721 68 K HN 0.221 nan 8.250 nan 0.000 0.447 69 S N 0.572 116.266 115.700 -0.010 0.000 2.377 69 S HA -0.057 4.412 4.470 -0.001 0.000 0.223 69 S C 1.536 176.141 174.600 0.008 0.000 1.030 69 S CA 0.833 59.034 58.200 0.003 0.000 0.970 69 S CB -0.039 63.167 63.200 0.010 0.000 0.830 69 S HN 0.274 nan 8.310 nan 0.000 0.473 70 E N 1.025 121.230 120.200 0.008 0.000 2.046 70 E HA 0.082 4.431 4.350 -0.001 0.000 0.190 70 E C 0.705 177.329 176.600 0.040 0.000 0.982 70 E CA 0.491 56.903 56.400 0.021 0.000 0.800 70 E CB -0.181 29.532 29.700 0.022 0.000 0.756 70 E HN 0.443 nan 8.360 nan 0.000 0.449 71 L N -0.003 121.243 121.223 0.039 0.000 2.416 71 L HA 0.384 4.723 4.340 -0.001 0.000 0.262 71 L C 0.554 177.456 176.870 0.054 0.000 1.093 71 L CA -0.289 54.600 54.840 0.082 0.000 0.801 71 L CB 1.456 43.550 42.059 0.059 0.000 1.191 71 L HN -0.119 nan 8.230 nan 0.000 0.459 72 T N -0.705 113.903 114.554 0.090 0.000 2.843 72 T HA 0.645 4.994 4.350 -0.001 0.000 0.302 72 T C -0.127 174.602 174.700 0.049 0.000 1.232 72 T CA 0.506 62.633 62.100 0.046 0.000 1.009 72 T CB 1.554 70.441 68.868 0.032 0.000 1.254 72 T HN 1.093 nan 8.240 nan 0.000 0.504 73 G N 3.120 111.919 108.800 -0.001 0.000 2.569 73 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.259 73 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.259 73 G C 0.674 175.527 174.900 -0.078 0.000 1.263 73 G CA 0.497 45.573 45.100 -0.040 0.000 0.928 73 G HN 0.744 nan 8.290 nan 0.000 0.572 74 K N -0.635 119.652 120.400 -0.188 0.000 2.103 74 K HA -0.038 4.282 4.320 -0.001 0.000 0.207 74 K C 2.260 178.745 176.600 -0.192 0.000 1.048 74 K CA 2.153 58.215 56.287 -0.374 0.000 0.930 74 K CB -0.564 31.314 32.500 -1.036 0.000 0.716 74 K HN 0.474 nan 8.250 nan 0.000 0.444 75 F N 2.439 122.285 119.950 -0.174 0.000 2.134 75 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 75 F C 2.377 178.183 175.800 0.009 0.000 1.097 75 F CA 1.621 59.641 58.000 0.033 0.000 1.264 75 F CB -0.258 38.766 39.000 0.040 0.000 1.001 75 F HN 0.190 nan 8.300 nan 0.000 0.479 76 E N 0.468 120.586 120.200 -0.138 0.000 2.023 76 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 76 E C 2.233 178.723 176.600 -0.182 0.000 1.003 76 E CA 1.724 58.000 56.400 -0.207 0.000 0.809 76 E CB -0.162 29.488 29.700 -0.082 0.000 0.755 76 E HN 0.399 nan 8.360 nan 0.000 0.449 77 K N 0.182 120.524 120.400 -0.097 0.000 2.074 77 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 77 K C 2.338 178.920 176.600 -0.030 0.000 1.048 77 K CA 1.326 57.586 56.287 -0.044 0.000 0.926 77 K CB -0.332 32.159 32.500 -0.015 0.000 0.713 77 K HN 0.200 nan 8.250 nan 0.000 0.444 78 L N 1.256 122.468 121.223 -0.018 0.000 2.056 78 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 78 L C 2.012 178.794 176.870 -0.146 0.000 1.078 78 L CA 1.436 56.276 54.840 0.001 0.000 0.749 78 L CB -0.237 41.910 42.059 0.146 0.000 0.901 78 L HN 0.072 nan 8.230 nan 0.000 0.433 79 I N -1.076 119.317 120.570 -0.296 0.000 2.252 79 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 79 I C 2.562 178.531 176.117 -0.246 0.000 1.102 79 I CA 1.039 62.138 61.300 -0.335 0.000 1.385 79 I CB -1.029 36.631 38.000 -0.567 0.000 1.064 79 I HN 0.108 nan 8.210 nan 0.000 0.414 80 V N 1.316 121.103 119.914 -0.212 0.000 2.295 80 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 80 V C 2.816 178.786 176.094 -0.207 0.000 1.049 80 V CA 1.820 64.010 62.300 -0.182 0.000 1.024 80 V CB -0.996 30.746 31.823 -0.135 0.000 0.648 80 V HN 0.448 nan 8.190 nan 0.000 0.447 81 A N -0.244 122.468 122.820 -0.180 0.000 1.883 81 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 81 A C 2.063 179.377 177.584 -0.450 0.000 1.186 81 A CA 1.718 53.581 52.037 -0.289 0.000 0.624 81 A CB -0.596 18.305 19.000 -0.165 0.000 0.822 81 A HN 0.403 nan 8.150 nan 0.000 0.444 82 L N -1.018 120.019 121.223 -0.309 0.000 2.265 82 L HA -0.079 4.261 4.340 -0.001 0.000 0.215 82 L C 2.290 179.020 176.870 -0.234 0.000 1.117 82 L CA 1.389 56.067 54.840 -0.269 0.000 0.782 82 L CB -1.021 40.922 42.059 -0.194 0.000 0.914 82 L HN 0.354 nan 8.230 nan 0.000 0.441 83 M N -1.176 118.290 119.600 -0.223 0.000 2.476 83 M HA 0.018 4.497 4.480 -0.001 0.000 0.262 83 M C 0.703 176.898 176.300 -0.175 0.000 1.111 83 M CA 0.297 55.489 55.300 -0.180 0.000 1.127 83 M CB -0.401 32.098 32.600 -0.168 0.000 1.376 83 M HN -0.015 nan 8.290 nan 0.000 0.465 84 K N 1.882 122.151 120.400 -0.219 0.000 2.472 84 K HA 0.089 4.408 4.320 -0.001 0.000 0.280 84 K C -2.322 174.219 176.600 -0.098 0.000 1.028 84 K CA -1.113 55.076 56.287 -0.165 0.000 1.045 84 K CB -0.370 32.045 32.500 -0.142 0.000 0.902 84 K HN 0.047 nan 8.250 nan 0.000 0.478 85 P HA -0.073 nan 4.420 nan 0.000 0.265 85 P C 0.714 178.024 177.300 0.018 0.000 1.187 85 P CA 0.248 63.335 63.100 -0.023 0.000 0.766 85 P CB 0.492 32.185 31.700 -0.011 0.000 0.820 86 S N 3.571 119.279 115.700 0.014 0.000 2.400 86 S HA -0.211 4.258 4.470 -0.001 0.000 0.232 86 S C 1.651 176.311 174.600 0.101 0.000 1.025 86 S CA 0.825 59.059 58.200 0.056 0.000 0.993 86 S CB -0.633 62.583 63.200 0.026 0.000 0.808 86 S HN 0.381 nan 8.310 nan 0.000 0.478 87 R N 0.762 121.305 120.500 0.071 0.000 2.127 87 R HA 0.071 4.410 4.340 -0.001 0.000 0.238 87 R C 1.879 178.241 176.300 0.103 0.000 1.134 87 R CA 1.413 57.558 56.100 0.075 0.000 0.975 87 R CB -0.472 29.857 30.300 0.049 0.000 0.865 87 R HN 0.485 nan 8.270 nan 0.000 0.447 88 L N -1.609 119.684 121.223 0.117 0.000 2.556 88 L HA 0.035 4.375 4.340 -0.001 0.000 0.226 88 L C 1.891 178.913 176.870 0.253 0.000 1.089 88 L CA 0.026 54.956 54.840 0.149 0.000 0.864 88 L CB -0.273 41.840 42.059 0.089 0.000 1.067 88 L HN 0.081 nan 8.230 nan 0.000 0.477 89 Y N 1.944 122.311 120.300 0.111 0.000 2.181 89 Y HA -0.254 4.296 4.550 -0.001 0.000 0.288 89 Y C 2.192 178.238 175.900 0.243 0.000 1.146 89 Y CA 1.533 59.725 58.100 0.155 0.000 1.164 89 Y CB -0.083 38.421 38.460 0.074 0.000 0.982 89 Y HN 0.199 nan 8.280 nan 0.000 0.515 90 D N -0.293 120.158 120.400 0.086 0.000 2.178 90 D HA -0.111 4.528 4.640 -0.001 0.000 0.202 90 D C 2.267 178.628 176.300 0.101 0.000 0.974 90 D CA 1.255 55.260 54.000 0.009 0.000 0.841 90 D CB -0.458 40.384 40.800 0.069 0.000 0.953 90 D HN 0.445 nan 8.370 nan 0.000 0.478 91 A N 0.342 123.300 122.820 0.230 0.000 1.902 91 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 91 A C 2.160 180.022 177.584 0.463 0.000 1.181 91 A CA 1.165 53.453 52.037 0.418 0.000 0.623 91 A CB -0.974 18.292 19.000 0.443 0.000 0.818 91 A HN 0.320 nan 8.150 nan 0.000 0.443 92 Y N 0.697 121.157 120.300 0.267 0.000 2.097 92 Y HA -0.213 4.336 4.550 -0.001 0.000 0.282 92 Y C 2.362 178.335 175.900 0.121 0.000 1.152 92 Y CA 2.278 60.522 58.100 0.239 0.000 1.136 92 Y CB -0.173 38.361 38.460 0.122 0.000 0.975 92 Y HN 0.301 nan 8.280 nan 0.000 0.498 93 E N 0.396 120.504 120.200 -0.153 0.000 2.077 93 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 93 E C 2.326 178.883 176.600 -0.070 0.000 0.989 93 E CA 1.495 57.774 56.400 -0.203 0.000 0.800 93 E CB -0.454 29.080 29.700 -0.276 0.000 0.746 93 E HN 0.569 nan 8.360 nan 0.000 0.452 94 L N 0.548 121.776 121.223 0.009 0.000 2.056 94 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 94 L C 2.527 179.430 176.870 0.056 0.000 1.078 94 L CA 1.025 55.888 54.840 0.039 0.000 0.749 94 L CB -0.364 41.723 42.059 0.046 0.000 0.901 94 L HN 0.024 nan 8.230 nan 0.000 0.433 95 K N -0.009 120.442 120.400 0.085 0.000 2.063 95 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 95 K C 1.988 178.423 176.600 -0.275 0.000 1.048 95 K CA 1.702 57.896 56.287 -0.155 0.000 0.928 95 K CB -0.206 31.813 32.500 -0.802 0.000 0.713 95 K HN 0.298 nan 8.250 nan 0.000 0.442 96 H N -0.991 117.882 119.070 -0.329 0.000 2.524 96 H HA 0.179 4.734 4.556 -0.001 0.000 0.282 96 H C 1.516 176.760 175.328 -0.140 0.000 1.016 96 H CA 1.043 56.926 56.048 -0.275 0.000 1.270 96 H CB 0.006 29.530 29.762 -0.396 0.000 1.394 96 H HN 0.347 nan 8.280 nan 0.000 0.568 97 A N 0.177 122.992 122.820 -0.008 0.000 1.930 97 A HA 0.005 4.324 4.320 -0.001 0.000 0.215 97 A C 2.007 179.580 177.584 -0.018 0.000 1.176 97 A CA 0.773 52.816 52.037 0.010 0.000 0.632 97 A CB -0.350 18.665 19.000 0.025 0.000 0.819 97 A HN 0.345 nan 8.150 nan 0.000 0.445 98 L N -0.849 120.348 121.223 -0.044 0.000 2.492 98 L HA 0.060 4.400 4.340 -0.001 0.000 0.223 98 L C 1.036 177.862 176.870 -0.073 0.000 1.132 98 L CA -0.019 54.794 54.840 -0.044 0.000 0.850 98 L CB -0.167 41.874 42.059 -0.031 0.000 0.966 98 L HN 0.100 nan 8.230 nan 0.000 0.454 99 K N 0.703 121.027 120.400 -0.126 0.000 2.285 99 K HA 0.329 4.648 4.320 -0.001 0.000 0.255 99 K C 0.785 177.327 176.600 -0.097 0.000 1.000 99 K CA 1.031 57.224 56.287 -0.158 0.000 0.887 99 K CB -0.205 32.132 32.500 -0.272 0.000 0.997 99 K HN 0.165 nan 8.250 nan 0.000 0.510 100 G N 0.274 109.018 108.800 -0.094 0.000 2.692 100 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.248 100 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.248 100 G C 0.711 175.584 174.900 -0.045 0.000 1.340 100 G CA 0.603 45.666 45.100 -0.061 0.000 0.896 100 G HN 0.821 nan 8.290 nan 0.000 0.570 101 A N -0.571 122.230 122.820 -0.032 0.000 1.824 101 A HA 0.436 4.755 4.320 -0.001 0.000 0.215 101 A C 2.550 180.122 177.584 -0.020 0.000 1.209 101 A CA 2.911 54.933 52.037 -0.024 0.000 0.614 101 A CB -1.171 17.818 19.000 -0.019 0.000 0.852 101 A HN 2.429 nan 8.150 nan 0.000 0.447 102 G N -1.831 106.960 108.800 -0.016 0.000 2.597 102 G HA2 0.433 4.393 3.960 -0.001 0.000 0.194 102 G HA3 0.433 4.393 3.960 -0.001 0.000 0.194 102 G C -0.176 174.721 174.900 -0.005 0.000 1.625 102 G CA 1.008 46.103 45.100 -0.008 0.000 1.050 102 G HN 0.802 nan 8.290 nan 0.000 0.531 103 T N -0.638 113.919 114.554 0.006 0.000 3.047 103 T HA 0.305 4.655 4.350 -0.001 0.000 0.340 103 T C -1.928 172.788 174.700 0.028 0.000 1.421 103 T CA -0.631 61.479 62.100 0.018 0.000 1.090 103 T CB 2.128 71.019 68.868 0.038 0.000 1.292 103 T HN 0.365 nan 8.240 nan 0.000 0.480 104 D N 1.477 121.899 120.400 0.036 0.000 2.479 104 D HA 0.310 4.950 4.640 -0.001 0.000 0.218 104 D C 0.753 177.094 176.300 0.068 0.000 1.131 104 D CA -0.391 53.638 54.000 0.048 0.000 0.916 104 D CB 1.119 41.955 40.800 0.059 0.000 1.022 104 D HN 0.452 nan 8.370 nan 0.000 0.515 105 E N 2.056 122.297 120.200 0.068 0.000 2.204 105 E HA -0.130 4.220 4.350 -0.001 0.000 0.194 105 E C 1.645 178.313 176.600 0.113 0.000 0.989 105 E CA 0.961 57.432 56.400 0.118 0.000 0.824 105 E CB 0.210 29.912 29.700 0.003 0.000 0.756 105 E HN 0.446 nan 8.360 nan 0.000 0.477 106 K N 0.116 120.555 120.400 0.065 0.000 2.034 106 K HA -0.180 4.139 4.320 -0.001 0.000 0.214 106 K C 2.051 178.697 176.600 0.077 0.000 1.051 106 K CA 1.679 58.005 56.287 0.065 0.000 0.931 106 K CB -0.372 32.157 32.500 0.048 0.000 0.715 106 K HN 0.002 nan 8.250 nan 0.000 0.446 107 V N 1.636 121.586 119.914 0.061 0.000 2.323 107 V HA -0.207 3.912 4.120 -0.001 0.000 0.244 107 V C 2.262 178.386 176.094 0.051 0.000 1.041 107 V CA 1.475 63.797 62.300 0.037 0.000 1.025 107 V CB -0.429 31.413 31.823 0.030 0.000 0.656 107 V HN 0.274 nan 8.190 nan 0.000 0.451 108 L N -0.299 120.965 121.223 0.069 0.000 1.990 108 L HA -0.234 4.105 4.340 -0.001 0.000 0.213 108 L C 2.676 179.590 176.870 0.073 0.000 1.072 108 L CA 2.255 57.130 54.840 0.058 0.000 0.755 108 L CB -1.071 41.032 42.059 0.074 0.000 0.889 108 L HN 0.362 nan 8.230 nan 0.000 0.432 109 T N -1.014 113.627 114.554 0.146 0.000 2.622 109 T HA -0.277 4.073 4.350 -0.001 0.000 0.266 109 T C 1.764 176.546 174.700 0.137 0.000 1.047 109 T CA 1.749 63.943 62.100 0.157 0.000 1.159 109 T CB -0.232 68.756 68.868 0.199 0.000 0.863 109 T HN 0.382 nan 8.240 nan 0.000 0.422 110 E N 0.319 120.622 120.200 0.171 0.000 2.049 110 E HA -0.167 4.183 4.350 -0.001 0.000 0.198 110 E C 2.176 178.889 176.600 0.187 0.000 1.007 110 E CA 1.398 57.941 56.400 0.238 0.000 0.809 110 E CB -0.231 29.562 29.700 0.155 0.000 0.749 110 E HN 0.502 nan 8.360 nan 0.000 0.450 111 I N 0.511 121.142 120.570 0.102 0.000 2.333 111 I HA -0.205 3.965 4.170 -0.001 0.000 0.246 111 I C 2.381 178.537 176.117 0.064 0.000 1.106 111 I CA 0.632 61.978 61.300 0.077 0.000 1.411 111 I CB -0.065 37.957 38.000 0.036 0.000 1.082 111 I HN 0.175 nan 8.210 nan 0.000 0.420 112 I N 0.663 121.256 120.570 0.038 0.000 2.394 112 I HA -0.230 3.939 4.170 -0.001 0.000 0.251 112 I C 2.700 178.827 176.117 0.016 0.000 1.136 112 I CA 1.145 62.450 61.300 0.010 0.000 1.425 112 I CB -0.414 37.569 38.000 -0.028 0.000 1.079 112 I HN 0.174 nan 8.210 nan 0.000 0.425 113 A N 0.702 123.537 122.820 0.025 0.000 1.929 113 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 113 A C 2.394 179.982 177.584 0.006 0.000 1.176 113 A CA 1.830 53.859 52.037 -0.014 0.000 0.628 113 A CB -0.531 18.413 19.000 -0.094 0.000 0.816 113 A HN 0.494 nan 8.150 nan 0.000 0.444 114 S N -1.345 114.409 115.700 0.089 0.000 2.548 114 S HA 0.239 4.708 4.470 -0.001 0.000 0.215 114 S C 0.747 175.414 174.600 0.111 0.000 0.976 114 S CA -0.298 57.990 58.200 0.145 0.000 0.908 114 S CB -0.005 63.377 63.200 0.303 0.000 0.781 114 S HN 0.307 nan 8.310 nan 0.000 0.519 115 R N 3.530 124.078 120.500 0.081 0.000 2.357 115 R HA 0.416 4.755 4.340 -0.001 0.000 0.296 115 R C 0.616 176.946 176.300 0.051 0.000 1.052 115 R CA -0.032 56.108 56.100 0.068 0.000 0.988 115 R CB 0.616 30.951 30.300 0.058 0.000 1.025 115 R HN 0.456 nan 8.270 nan 0.000 0.469 116 T N 0.524 115.109 114.554 0.051 0.000 2.802 116 T HA 0.148 4.498 4.350 -0.001 0.000 0.305 116 T C -1.598 173.120 174.700 0.031 0.000 1.053 116 T CA -1.361 60.763 62.100 0.040 0.000 1.058 116 T CB 0.805 69.698 68.868 0.042 0.000 0.988 116 T HN 0.297 nan 8.240 nan 0.000 0.539 117 P HA -0.121 nan 4.420 nan 0.000 0.214 117 P C 1.344 178.655 177.300 0.019 0.000 1.163 117 P CA 1.368 64.478 63.100 0.017 0.000 0.889 117 P CB -0.004 31.704 31.700 0.012 0.000 0.790 118 E N -0.302 119.911 120.200 0.023 0.000 2.118 118 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 118 E C 1.953 178.572 176.600 0.032 0.000 0.992 118 E CA 1.203 57.618 56.400 0.025 0.000 0.804 118 E CB -0.555 29.160 29.700 0.025 0.000 0.741 118 E HN 0.449 nan 8.360 nan 0.000 0.458 119 E N 0.405 120.627 120.200 0.037 0.000 2.106 119 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 119 E C 2.098 178.724 176.600 0.043 0.000 0.984 119 E CA 0.598 57.026 56.400 0.046 0.000 0.806 119 E CB -0.061 29.671 29.700 0.054 0.000 0.750 119 E HN 0.246 nan 8.360 nan 0.000 0.458 120 L N 1.148 122.391 121.223 0.032 0.000 2.093 120 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 120 L C 2.709 179.591 176.870 0.020 0.000 1.085 120 L CA 1.247 56.100 54.840 0.022 0.000 0.755 120 L CB -0.331 41.734 42.059 0.009 0.000 0.904 120 L HN 0.158 nan 8.230 nan 0.000 0.435 121 R N 0.099 120.612 120.500 0.022 0.000 2.073 121 R HA -0.025 4.314 4.340 -0.001 0.000 0.229 121 R C 2.314 178.636 176.300 0.035 0.000 1.120 121 R CA 1.026 57.139 56.100 0.023 0.000 0.967 121 R CB -0.838 29.472 30.300 0.018 0.000 0.862 121 R HN 0.175 nan 8.270 nan 0.000 0.436 122 A N 2.547 125.391 122.820 0.040 0.000 1.869 122 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 122 A C 2.330 179.955 177.584 0.068 0.000 1.203 122 A CA 1.883 53.950 52.037 0.050 0.000 0.638 122 A CB -0.761 18.268 19.000 0.050 0.000 0.831 122 A HN 0.324 nan 8.150 nan 0.000 0.450 123 I N -0.709 119.905 120.570 0.073 0.000 2.335 123 I HA -0.286 3.883 4.170 -0.001 0.000 0.251 123 I C 2.432 178.619 176.117 0.117 0.000 1.129 123 I CA 1.632 62.993 61.300 0.102 0.000 1.402 123 I CB -0.258 37.790 38.000 0.080 0.000 1.069 123 I HN 0.339 nan 8.210 nan 0.000 0.424 124 K N 0.064 120.507 120.400 0.071 0.000 2.116 124 K HA -0.164 4.155 4.320 -0.001 0.000 0.203 124 K C 2.126 178.796 176.600 0.117 0.000 1.052 124 K CA 0.767 57.093 56.287 0.065 0.000 0.952 124 K CB -0.129 32.380 32.500 0.016 0.000 0.729 124 K HN 0.368 nan 8.250 nan 0.000 0.446 125 Q N 1.015 120.869 119.800 0.090 0.000 1.993 125 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 125 Q C 2.091 178.149 176.000 0.096 0.000 0.984 125 Q CA 1.744 57.595 55.803 0.079 0.000 0.837 125 Q CB -0.150 28.620 28.738 0.055 0.000 0.902 125 Q HN 0.262 nan 8.270 nan 0.000 0.423 126 A N -0.032 122.848 122.820 0.100 0.000 1.940 126 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 126 A C 1.930 179.579 177.584 0.108 0.000 1.176 126 A CA 1.536 53.623 52.037 0.083 0.000 0.631 126 A CB -1.049 18.007 19.000 0.093 0.000 0.814 126 A HN 0.667 nan 8.150 nan 0.000 0.446 127 Y N 0.127 120.471 120.300 0.074 0.000 2.242 127 Y HA -0.146 4.404 4.550 -0.001 0.000 0.291 127 Y C 2.350 178.325 175.900 0.124 0.000 1.137 127 Y CA 2.108 60.305 58.100 0.162 0.000 1.181 127 Y CB -0.117 38.454 38.460 0.185 0.000 0.989 127 Y HN 0.496 nan 8.280 nan 0.000 0.527 128 E N -0.107 120.258 120.200 0.274 0.000 2.046 128 E HA -0.229 4.120 4.350 -0.001 0.000 0.190 128 E C 2.164 178.795 176.600 0.053 0.000 0.982 128 E CA 1.093 57.605 56.400 0.187 0.000 0.800 128 E CB -0.127 29.660 29.700 0.145 0.000 0.756 128 E HN 0.573 nan 8.360 nan 0.000 0.449 129 E N -0.062 120.148 120.200 0.016 0.000 2.085 129 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 129 E C 1.933 178.464 176.600 -0.115 0.000 0.994 129 E CA 1.166 57.547 56.400 -0.033 0.000 0.801 129 E CB 0.204 29.890 29.700 -0.024 0.000 0.743 129 E HN 0.184 nan 8.360 nan 0.000 0.453 130 E N -0.494 119.559 120.200 -0.245 0.000 2.051 130 E HA -0.121 4.228 4.350 -0.001 0.000 0.189 130 E C 1.679 177.953 176.600 -0.544 0.000 0.979 130 E CA 1.042 57.142 56.400 -0.501 0.000 0.803 130 E CB -0.139 28.979 29.700 -0.971 0.000 0.761 130 E HN 0.414 nan 8.360 nan 0.000 0.451 131 Y N -0.482 119.709 120.300 -0.182 0.000 2.458 131 Y HA 0.303 4.852 4.550 -0.001 0.000 0.254 131 Y C 1.650 177.481 175.900 -0.115 0.000 1.120 131 Y CA 0.312 58.281 58.100 -0.218 0.000 1.282 131 Y CB 0.388 38.535 38.460 -0.521 0.000 1.109 131 Y HN 0.158 nan 8.280 nan 0.000 0.526 132 G N 0.202 109.026 108.800 0.040 0.000 2.175 132 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.265 132 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.265 132 G C 0.270 175.226 174.900 0.093 0.000 0.979 132 G CA 0.601 45.733 45.100 0.055 0.000 0.663 132 G HN 0.300 nan 8.290 nan 0.000 0.533 133 S N -0.407 115.385 115.700 0.153 0.000 2.681 133 S HA 0.565 5.035 4.470 -0.001 0.000 0.299 133 S C 0.050 174.821 174.600 0.285 0.000 1.113 133 S CA -0.714 57.609 58.200 0.204 0.000 1.013 133 S CB 1.598 64.953 63.200 0.258 0.000 1.076 133 S HN 0.467 nan 8.310 nan 0.000 0.534 134 N N 1.052 119.864 118.700 0.186 0.000 2.479 134 N HA 0.144 4.883 4.740 -0.001 0.000 0.285 134 N C 0.653 176.182 175.510 0.031 0.000 1.075 134 N CA -0.428 52.699 53.050 0.129 0.000 0.967 134 N CB 0.990 39.511 38.487 0.056 0.000 1.137 134 N HN 0.438 nan 8.380 nan 0.000 0.472 135 L N 4.446 125.573 121.223 -0.159 0.000 2.017 135 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 135 L C 2.280 178.998 176.870 -0.252 0.000 1.073 135 L CA 1.848 56.389 54.840 -0.497 0.000 0.745 135 L CB -0.878 40.825 42.059 -0.592 0.000 0.894 135 L HN 0.757 nan 8.230 nan 0.000 0.432 136 E N -0.638 119.471 120.200 -0.151 0.000 2.058 136 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 136 E C 1.681 178.231 176.600 -0.084 0.000 0.997 136 E CA 1.821 58.156 56.400 -0.109 0.000 0.801 136 E CB -0.062 29.593 29.700 -0.073 0.000 0.746 136 E HN 0.560 nan 8.360 nan 0.000 0.450 137 D N 0.451 120.819 120.400 -0.054 0.000 2.178 137 D HA -0.143 4.497 4.640 -0.001 0.000 0.201 137 D C 1.413 177.694 176.300 -0.032 0.000 0.980 137 D CA 1.147 55.128 54.000 -0.031 0.000 0.842 137 D CB -0.154 40.643 40.800 -0.004 0.000 0.948 137 D HN 0.225 nan 8.370 nan 0.000 0.472 138 D N -0.598 119.779 120.400 -0.038 0.000 2.162 138 D HA -0.043 4.596 4.640 -0.001 0.000 0.203 138 D C 2.242 178.509 176.300 -0.056 0.000 0.967 138 D CA 0.247 54.231 54.000 -0.028 0.000 0.840 138 D CB -0.178 40.626 40.800 0.006 0.000 0.972 138 D HN 0.052 nan 8.370 nan 0.000 0.482 139 V N 0.882 120.738 119.914 -0.095 0.000 2.255 139 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 139 V C 2.683 178.727 176.094 -0.084 0.000 1.051 139 V CA 1.186 63.423 62.300 -0.105 0.000 1.018 139 V CB -0.516 31.220 31.823 -0.146 0.000 0.641 139 V HN 0.047 nan 8.190 nan 0.000 0.445 140 V N 0.923 120.790 119.914 -0.079 0.000 2.324 140 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 140 V C 2.614 178.683 176.094 -0.042 0.000 1.060 140 V CA 2.288 64.550 62.300 -0.062 0.000 1.042 140 V CB -1.564 30.225 31.823 -0.055 0.000 0.650 140 V HN 0.640 nan 8.190 nan 0.000 0.450 141 G N -0.786 107.993 108.800 -0.035 0.000 2.422 141 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 141 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 141 G C 1.183 176.072 174.900 -0.019 0.000 1.146 141 G CA 1.149 46.234 45.100 -0.024 0.000 0.769 141 G HN 0.530 nan 8.290 nan 0.000 0.547 142 D N -0.825 119.564 120.400 -0.018 0.000 2.346 142 D HA 0.149 4.788 4.640 -0.001 0.000 0.206 142 D C 1.649 177.961 176.300 0.020 0.000 1.001 142 D CA 0.824 54.822 54.000 -0.003 0.000 0.871 142 D CB 0.448 41.246 40.800 -0.004 0.000 0.943 142 D HN 0.443 nan 8.370 nan 0.000 0.518 143 T N -2.735 111.827 114.554 0.013 0.000 2.905 143 T HA 0.754 5.103 4.350 -0.001 0.000 0.283 143 T C 0.017 174.739 174.700 0.037 0.000 1.031 143 T CA -0.652 61.485 62.100 0.061 0.000 1.002 143 T CB 2.037 70.935 68.868 0.049 0.000 1.200 143 T HN -0.031 nan 8.240 nan 0.000 0.560 144 S N -1.661 114.083 115.700 0.074 0.000 2.656 144 S HA 0.835 5.304 4.470 -0.001 0.000 0.273 144 S C 0.580 175.197 174.600 0.029 0.000 1.168 144 S CA -0.174 58.038 58.200 0.020 0.000 0.817 144 S CB 0.858 64.062 63.200 0.006 0.000 1.146 144 S HN 2.445 nan 8.310 nan 0.000 0.475 145 G N 0.609 109.377 108.800 -0.053 0.000 2.569 145 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.259 145 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.259 145 G C 0.104 174.922 174.900 -0.137 0.000 1.263 145 G CA 0.642 45.675 45.100 -0.110 0.000 0.928 145 G HN 1.099 nan 8.290 nan 0.000 0.572 146 Y N -0.639 119.684 120.300 0.038 0.000 2.439 146 Y HA 0.094 4.643 4.550 -0.001 0.000 0.292 146 Y C 2.532 178.478 175.900 0.077 0.000 1.130 146 Y CA 1.871 59.993 58.100 0.037 0.000 1.254 146 Y CB -0.442 38.030 38.460 0.020 0.000 1.000 146 Y HN 0.581 nan 8.280 nan 0.000 0.554 147 Y N 1.163 121.517 120.300 0.089 0.000 2.114 147 Y HA -0.328 4.222 4.550 -0.001 0.000 0.284 147 Y C 2.555 178.465 175.900 0.017 0.000 1.143 147 Y CA 2.082 60.206 58.100 0.040 0.000 1.135 147 Y CB -0.865 37.603 38.460 0.014 0.000 0.980 147 Y HN 0.177 nan 8.280 nan 0.000 0.499 148 Q N 0.246 120.001 119.800 -0.076 0.000 2.029 148 Q HA -0.295 4.045 4.340 -0.001 0.000 0.209 148 Q C 2.345 178.265 176.000 -0.133 0.000 0.999 148 Q CA 2.688 58.392 55.803 -0.165 0.000 0.857 148 Q CB -0.203 28.486 28.738 -0.082 0.000 0.926 148 Q HN 0.510 nan 8.270 nan 0.000 0.415 149 R N -0.591 119.870 120.500 -0.064 0.000 2.105 149 R HA -0.163 4.176 4.340 -0.001 0.000 0.239 149 R C 2.264 178.558 176.300 -0.011 0.000 1.135 149 R CA 1.362 57.444 56.100 -0.029 0.000 0.967 149 R CB -0.421 29.889 30.300 0.016 0.000 0.861 149 R HN 0.360 nan 8.270 nan 0.000 0.442 150 M N 1.009 120.612 119.600 0.005 0.000 2.132 150 M HA -0.031 4.449 4.480 -0.001 0.000 0.263 150 M C 2.064 178.321 176.300 -0.072 0.000 1.065 150 M CA 1.380 56.681 55.300 0.002 0.000 1.122 150 M CB -0.564 32.066 32.600 0.049 0.000 1.365 150 M HN 0.094 nan 8.290 nan 0.000 0.411 151 L N -1.312 119.805 121.223 -0.176 0.000 2.046 151 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 151 L C 2.273 179.063 176.870 -0.133 0.000 1.077 151 L CA 0.873 55.589 54.840 -0.206 0.000 0.747 151 L CB -0.787 41.055 42.059 -0.361 0.000 0.896 151 L HN 0.061 nan 8.230 nan 0.000 0.432 152 V N -0.699 119.146 119.914 -0.115 0.000 2.343 152 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 152 V C 2.443 178.505 176.094 -0.053 0.000 1.051 152 V CA 1.468 63.720 62.300 -0.080 0.000 1.036 152 V CB -0.255 31.527 31.823 -0.068 0.000 0.654 152 V HN 0.195 nan 8.190 nan 0.000 0.451 153 V N -0.310 119.581 119.914 -0.037 0.000 2.332 153 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 153 V C 2.267 178.348 176.094 -0.021 0.000 1.055 153 V CA 2.026 64.315 62.300 -0.018 0.000 1.038 153 V CB -0.447 31.377 31.823 0.002 0.000 0.651 153 V HN 0.449 nan 8.190 nan 0.000 0.450 154 L N -1.007 120.198 121.223 -0.030 0.000 2.109 154 L HA -0.116 4.224 4.340 -0.001 0.000 0.207 154 L C 2.304 179.155 176.870 -0.031 0.000 1.086 154 L CA 1.258 56.083 54.840 -0.025 0.000 0.760 154 L CB -0.418 41.623 42.059 -0.031 0.000 0.910 154 L HN 0.300 nan 8.230 nan 0.000 0.437 155 L N -0.352 120.842 121.223 -0.048 0.000 2.353 155 L HA -0.189 4.151 4.340 -0.001 0.000 0.220 155 L C 2.554 179.403 176.870 -0.035 0.000 1.133 155 L CA 0.504 55.314 54.840 -0.050 0.000 0.798 155 L CB -0.389 41.626 42.059 -0.073 0.000 0.922 155 L HN 0.383 nan 8.230 nan 0.000 0.445 156 Q N 0.155 119.938 119.800 -0.028 0.000 2.364 156 Q HA -0.056 4.284 4.340 -0.001 0.000 0.207 156 Q C 1.513 177.506 176.000 -0.012 0.000 0.970 156 Q CA 0.862 56.653 55.803 -0.019 0.000 0.888 156 Q CB -0.335 28.394 28.738 -0.015 0.000 0.951 156 Q HN 0.444 nan 8.270 nan 0.000 0.469 157 A N 1.567 124.380 122.820 -0.010 0.000 2.783 157 A HA -0.195 4.124 4.320 -0.001 0.000 0.292 157 A C 0.195 177.778 177.584 -0.002 0.000 1.495 157 A CA 0.874 52.909 52.037 -0.003 0.000 0.787 157 A CB -2.043 16.957 19.000 -0.001 0.000 1.017 157 A HN 0.419 nan 8.150 nan 0.000 0.516 158 N N -0.486 118.212 118.700 -0.004 0.000 2.541 158 N HA 0.104 4.844 4.740 -0.001 0.000 0.297 158 N C 0.158 175.664 175.510 -0.006 0.000 1.503 158 N CA -0.167 52.880 53.050 -0.005 0.000 0.919 158 N CB 0.529 39.012 38.487 -0.007 0.000 1.305 158 N HN 0.771 nan 8.380 nan 0.000 0.501 159 R N 0.904 121.402 120.500 -0.004 0.000 2.643 159 R HA 0.040 4.379 4.340 -0.001 0.000 0.270 159 R C -0.543 175.749 176.300 -0.012 0.000 1.061 159 R CA -0.152 55.944 56.100 -0.006 0.000 1.107 159 R CB 0.547 30.848 30.300 0.001 0.000 0.999 159 R HN -0.004 nan 8.270 nan 0.000 0.460 160 D N 4.468 124.855 120.400 -0.022 0.000 2.449 160 D HA 0.065 4.704 4.640 -0.001 0.000 0.236 160 D C -2.110 174.176 176.300 -0.023 0.000 1.149 160 D CA -0.810 53.171 54.000 -0.032 0.000 0.878 160 D CB 0.483 41.248 40.800 -0.059 0.000 1.198 160 D HN 0.392 nan 8.370 nan 0.000 0.446 161 P HA 0.123 nan 4.420 nan 0.000 0.272 161 P C -0.843 176.448 177.300 -0.015 0.000 1.240 161 P CA -0.264 62.828 63.100 -0.013 0.000 0.791 161 P CB 0.553 32.246 31.700 -0.011 0.000 0.978 162 D N -0.071 120.325 120.400 -0.007 0.000 2.312 162 D HA 0.424 5.063 4.640 -0.001 0.000 0.252 162 D C 0.384 176.682 176.300 -0.004 0.000 1.150 162 D CA 0.535 54.533 54.000 -0.003 0.000 0.870 162 D CB 0.499 41.300 40.800 0.002 0.000 1.153 162 D HN 0.156 nan 8.370 nan 0.000 0.457 163 T N 0.297 114.849 114.554 -0.003 0.000 2.598 163 T HA 0.689 5.038 4.350 -0.001 0.000 0.289 163 T C -1.229 173.472 174.700 0.002 0.000 1.056 163 T CA -0.565 61.532 62.100 -0.004 0.000 1.088 163 T CB 0.445 69.305 68.868 -0.012 0.000 1.519 163 T HN 0.288 nan 8.240 nan 0.000 0.488 164 A N 1.280 124.101 122.820 0.001 0.000 2.477 164 A HA 0.535 4.855 4.320 -0.001 0.000 0.246 164 A C -0.143 177.450 177.584 0.015 0.000 1.078 164 A CA -0.062 51.979 52.037 0.006 0.000 0.770 164 A CB -0.599 18.403 19.000 0.004 0.000 1.011 164 A HN 0.587 nan 8.150 nan 0.000 0.494 165 I N 1.835 122.420 120.570 0.025 0.000 2.474 165 I HA 0.141 4.310 4.170 -0.001 0.000 0.287 165 I C 0.219 176.362 176.117 0.042 0.000 1.048 165 I CA 0.291 61.621 61.300 0.050 0.000 1.383 165 I CB 1.197 39.221 38.000 0.040 0.000 1.412 165 I HN 0.632 nan 8.210 nan 0.000 0.531 166 D N 5.056 125.496 120.400 0.065 0.000 2.392 166 D HA 0.167 4.806 4.640 -0.001 0.000 0.228 166 D C 0.507 176.845 176.300 0.063 0.000 1.074 166 D CA -0.198 53.832 54.000 0.049 0.000 0.838 166 D CB 0.839 41.660 40.800 0.034 0.000 1.067 166 D HN 0.430 nan 8.370 nan 0.000 0.511 167 D N 2.928 123.350 120.400 0.036 0.000 2.178 167 D HA -0.140 4.499 4.640 -0.001 0.000 0.202 167 D C 1.624 177.943 176.300 0.031 0.000 0.974 167 D CA 0.840 54.855 54.000 0.025 0.000 0.841 167 D CB 0.222 41.029 40.800 0.011 0.000 0.953 167 D HN 0.542 nan 8.370 nan 0.000 0.478 168 A N 0.948 123.787 122.820 0.033 0.000 1.969 168 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 168 A C 2.183 179.798 177.584 0.051 0.000 1.169 168 A CA 1.094 53.151 52.037 0.033 0.000 0.635 168 A CB -0.267 18.748 19.000 0.025 0.000 0.810 168 A HN 0.041 nan 8.150 nan 0.000 0.445 169 Q N -0.365 119.480 119.800 0.074 0.000 2.123 169 Q HA -0.054 4.285 4.340 -0.001 0.000 0.199 169 Q C 2.293 178.418 176.000 0.208 0.000 0.966 169 Q CA 1.372 57.249 55.803 0.123 0.000 0.845 169 Q CB -0.367 28.443 28.738 0.120 0.000 0.907 169 Q HN 0.484 nan 8.270 nan 0.000 0.439 170 V N 2.087 122.089 119.914 0.147 0.000 2.307 170 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 170 V C 2.340 178.439 176.094 0.007 0.000 1.045 170 V CA 2.234 64.529 62.300 -0.009 0.000 1.024 170 V CB -0.681 31.090 31.823 -0.087 0.000 0.651 170 V HN 0.526 nan 8.190 nan 0.000 0.449 171 E N 0.250 120.467 120.200 0.028 0.000 2.208 171 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 171 E C 2.279 178.913 176.600 0.056 0.000 0.988 171 E CA 1.244 57.666 56.400 0.036 0.000 0.828 171 E CB -0.348 29.369 29.700 0.028 0.000 0.763 171 E HN 0.574 nan 8.360 nan 0.000 0.478 172 L N 1.297 122.556 121.223 0.060 0.000 2.046 172 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 172 L C 1.711 178.621 176.870 0.066 0.000 1.077 172 L CA 1.746 56.621 54.840 0.060 0.000 0.747 172 L CB -0.098 41.992 42.059 0.052 0.000 0.896 172 L HN 0.034 nan 8.230 nan 0.000 0.432 173 D N -0.178 120.268 120.400 0.077 0.000 2.183 173 D HA -0.092 4.547 4.640 -0.001 0.000 0.203 173 D C 2.175 178.508 176.300 0.056 0.000 0.969 173 D CA 1.183 55.222 54.000 0.065 0.000 0.842 173 D CB 0.073 40.945 40.800 0.119 0.000 0.957 173 D HN 0.458 nan 8.370 nan 0.000 0.484 174 A N 0.731 123.601 122.820 0.084 0.000 1.877 174 A HA -0.240 4.080 4.320 -0.001 0.000 0.216 174 A C 2.177 179.909 177.584 0.246 0.000 1.186 174 A CA 1.764 53.903 52.037 0.170 0.000 0.620 174 A CB -0.570 18.507 19.000 0.129 0.000 0.822 174 A HN 0.120 nan 8.150 nan 0.000 0.443 175 Q N -0.239 119.670 119.800 0.182 0.000 2.046 175 Q HA 0.014 4.354 4.340 -0.001 0.000 0.200 175 Q C 2.099 178.210 176.000 0.186 0.000 0.975 175 Q CA 2.130 58.068 55.803 0.226 0.000 0.836 175 Q CB -0.708 28.121 28.738 0.152 0.000 0.896 175 Q HN 0.540 nan 8.270 nan 0.000 0.428 176 A N 0.379 123.254 122.820 0.091 0.000 1.892 176 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 176 A C 2.160 179.733 177.584 -0.018 0.000 1.188 176 A CA 1.725 53.777 52.037 0.026 0.000 0.631 176 A CB -0.971 18.021 19.000 -0.013 0.000 0.822 176 A HN 0.470 nan 8.150 nan 0.000 0.447 177 L N -2.214 118.978 121.223 -0.053 0.000 2.046 177 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 177 L C 2.504 179.446 176.870 0.120 0.000 1.077 177 L CA 1.344 56.045 54.840 -0.232 0.000 0.747 177 L CB -0.530 41.303 42.059 -0.376 0.000 0.896 177 L HN 0.451 nan 8.230 nan 0.000 0.432 178 F N 1.187 121.272 119.950 0.226 0.000 2.069 178 F HA -0.267 4.259 4.527 -0.001 0.000 0.298 178 F C 2.635 178.529 175.800 0.157 0.000 1.113 178 F CA 1.714 59.889 58.000 0.292 0.000 1.214 178 F CB -0.597 38.528 39.000 0.208 0.000 0.978 178 F HN 0.122 nan 8.300 nan 0.000 0.474 179 Q N -0.592 119.231 119.800 0.038 0.000 2.224 179 Q HA -0.079 4.260 4.340 -0.001 0.000 0.203 179 Q C 2.295 178.297 176.000 0.003 0.000 0.970 179 Q CA 1.185 56.949 55.803 -0.064 0.000 0.865 179 Q CB -0.402 28.322 28.738 -0.023 0.000 0.922 179 Q HN 0.465 nan 8.270 nan 0.000 0.445 180 A N 0.407 123.252 122.820 0.041 0.000 2.014 180 A HA 0.047 4.366 4.320 -0.001 0.000 0.218 180 A C 1.763 179.499 177.584 0.252 0.000 1.163 180 A CA 1.430 53.518 52.037 0.084 0.000 0.652 180 A CB -0.257 18.714 19.000 -0.048 0.000 0.808 180 A HN 0.431 nan 8.150 nan 0.000 0.449 181 G N -1.412 107.572 108.800 0.306 0.000 2.478 181 G HA2 0.187 4.146 3.960 -0.001 0.000 0.211 181 G HA3 0.187 4.146 3.960 -0.001 0.000 0.211 181 G C 1.050 176.048 174.900 0.163 0.000 1.726 181 G CA 0.439 45.733 45.100 0.324 0.000 0.725 181 G HN 0.166 nan 8.290 nan 0.000 0.654 182 E N 0.800 121.117 120.200 0.195 0.000 2.130 182 E HA -0.040 4.309 4.350 -0.001 0.000 0.196 182 E C 2.312 178.913 176.600 0.001 0.000 0.998 182 E CA 0.684 57.154 56.400 0.117 0.000 0.806 182 E CB -0.209 29.667 29.700 0.293 0.000 0.738 182 E HN 0.384 nan 8.360 nan 0.000 0.459 183 L N 0.254 121.399 121.223 -0.130 0.000 2.611 183 L HA 0.120 4.459 4.340 -0.001 0.000 0.229 183 L C 0.913 177.758 176.870 -0.042 0.000 1.137 183 L CA -0.005 54.734 54.840 -0.168 0.000 0.901 183 L CB 0.038 41.871 42.059 -0.375 0.000 1.098 183 L HN -0.126 nan 8.230 nan 0.000 0.456 184 K N -0.086 120.330 120.400 0.027 0.000 2.207 184 K HA 0.156 4.475 4.320 -0.001 0.000 0.255 184 K C -1.086 175.612 176.600 0.164 0.000 0.941 184 K CA -0.743 55.592 56.287 0.080 0.000 0.825 184 K CB 1.361 33.898 32.500 0.063 0.000 1.119 184 K HN -0.068 nan 8.250 nan 0.000 0.430 185 W N 5.290 126.580 121.300 -0.018 0.000 2.419 185 W HA 0.413 5.073 4.660 -0.001 0.000 0.312 185 W C 0.356 176.866 176.519 -0.015 0.000 1.323 185 W CA 1.219 58.554 57.345 -0.016 0.000 1.293 185 W CB -0.398 29.055 29.460 -0.013 0.000 1.324 185 W HN 0.935 nan 8.180 nan 0.000 0.512 186 G N 3.676 112.385 108.800 -0.150 0.000 2.632 186 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.224 186 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.224 186 G C -0.643 174.200 174.900 -0.095 0.000 1.341 186 G CA -0.206 44.760 45.100 -0.223 0.000 0.880 186 G HN 0.904 nan 8.290 nan 0.000 0.566 187 T N -0.202 114.285 114.554 -0.112 0.000 2.894 187 T HA 0.533 4.882 4.350 -0.001 0.000 0.309 187 T C -1.485 173.177 174.700 -0.063 0.000 1.208 187 T CA -0.157 61.902 62.100 -0.067 0.000 1.016 187 T CB 2.162 70.926 68.868 -0.174 0.000 1.192 187 T HN 0.757 nan 8.240 nan 0.000 0.491 188 D N 1.312 121.732 120.400 0.032 0.000 2.505 188 D HA 0.312 4.952 4.640 -0.001 0.000 0.242 188 D C 0.779 177.121 176.300 0.069 0.000 1.136 188 D CA -0.475 53.538 54.000 0.022 0.000 0.954 188 D CB 0.762 41.594 40.800 0.054 0.000 1.002 188 D HN 0.395 nan 8.370 nan 0.000 0.512 189 E N 1.148 121.243 120.200 -0.175 0.000 2.118 189 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 189 E C 1.548 178.074 176.600 -0.124 0.000 0.992 189 E CA 0.915 57.137 56.400 -0.297 0.000 0.804 189 E CB -0.019 29.109 29.700 -0.952 0.000 0.741 189 E HN 0.636 nan 8.360 nan 0.000 0.458 190 E N 0.623 120.771 120.200 -0.086 0.000 2.160 190 E HA -0.290 4.059 4.350 -0.001 0.000 0.195 190 E C 1.754 178.395 176.600 0.069 0.000 0.991 190 E CA 1.304 57.752 56.400 0.079 0.000 0.810 190 E CB 0.061 29.837 29.700 0.127 0.000 0.742 190 E HN -0.002 nan 8.360 nan 0.000 0.466 191 K N -0.389 120.047 120.400 0.059 0.000 2.103 191 K HA -0.057 4.262 4.320 -0.001 0.000 0.204 191 K C 1.598 178.181 176.600 -0.027 0.000 1.052 191 K CA 1.074 57.363 56.287 0.003 0.000 0.945 191 K CB -0.243 32.235 32.500 -0.036 0.000 0.722 191 K HN 0.101 nan 8.250 nan 0.000 0.443 192 F N 0.572 120.492 119.950 -0.049 0.000 2.146 192 F HA -0.051 4.475 4.527 -0.001 0.000 0.298 192 F C 1.881 177.669 175.800 -0.021 0.000 1.096 192 F CA 1.142 59.114 58.000 -0.046 0.000 1.275 192 F CB -0.225 38.725 39.000 -0.083 0.000 1.008 192 F HN -0.046 nan 8.300 nan 0.000 0.480 193 I N -0.814 119.855 120.570 0.165 0.000 2.226 193 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 193 I C 2.259 178.420 176.117 0.072 0.000 1.100 193 I CA 1.586 62.952 61.300 0.109 0.000 1.374 193 I CB -0.839 37.232 38.000 0.117 0.000 1.057 193 I HN 0.122 nan 8.210 nan 0.000 0.413 194 T N 1.094 115.681 114.554 0.055 0.000 2.701 194 T HA -0.080 4.269 4.350 -0.001 0.000 0.263 194 T C 1.942 176.654 174.700 0.020 0.000 1.040 194 T CA 1.372 63.490 62.100 0.030 0.000 1.147 194 T CB -0.192 68.687 68.868 0.019 0.000 0.865 194 T HN 0.212 nan 8.240 nan 0.000 0.426 195 I N 0.488 121.062 120.570 0.007 0.000 2.286 195 I HA -0.092 4.078 4.170 -0.001 0.000 0.245 195 I C 2.007 178.150 176.117 0.043 0.000 1.104 195 I CA 0.707 62.013 61.300 0.009 0.000 1.397 195 I CB -0.179 37.800 38.000 -0.035 0.000 1.072 195 I HN 0.154 nan 8.210 nan 0.000 0.417 196 L N 0.468 121.731 121.223 0.067 0.000 2.109 196 L HA -0.028 4.312 4.340 -0.001 0.000 0.207 196 L C 2.510 179.426 176.870 0.076 0.000 1.086 196 L CA 1.786 56.691 54.840 0.107 0.000 0.760 196 L CB -1.860 40.283 42.059 0.140 0.000 0.910 196 L HN 0.216 nan 8.230 nan 0.000 0.437 197 G N -2.822 106.011 108.800 0.056 0.000 2.572 197 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.216 197 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.216 197 G C 1.541 176.455 174.900 0.022 0.000 1.133 197 G CA 1.131 46.252 45.100 0.036 0.000 0.791 197 G HN 0.372 nan 8.290 nan 0.000 0.538 198 T N -0.854 113.712 114.554 0.019 0.000 2.992 198 T HA 0.231 4.580 4.350 -0.001 0.000 0.255 198 T C 0.898 175.593 174.700 -0.009 0.000 0.938 198 T CA -0.510 61.592 62.100 0.003 0.000 0.895 198 T CB 0.444 69.312 68.868 -0.000 0.000 1.221 198 T HN -0.016 nan 8.240 nan 0.000 0.512 199 R N 2.853 123.353 120.500 0.001 0.000 2.615 199 R HA 0.430 4.769 4.340 -0.001 0.000 0.270 199 R C 0.723 177.021 176.300 -0.003 0.000 1.081 199 R CA -0.065 56.027 56.100 -0.014 0.000 1.154 199 R CB 0.616 30.955 30.300 0.064 0.000 1.063 199 R HN 0.434 nan 8.270 nan 0.000 0.519 200 S N -0.414 115.275 115.700 -0.017 0.000 2.589 200 S HA 0.026 4.496 4.470 -0.001 0.000 0.265 200 S C 1.495 176.094 174.600 -0.002 0.000 1.342 200 S CA -0.798 57.400 58.200 -0.004 0.000 1.005 200 S CB 0.767 63.963 63.200 -0.007 0.000 0.909 200 S HN 0.298 nan 8.310 nan 0.000 0.555 201 V N 2.066 121.971 119.914 -0.015 0.000 2.307 201 V HA -0.155 3.964 4.120 -0.001 0.000 0.245 201 V C 2.891 178.943 176.094 -0.069 0.000 1.045 201 V CA 2.315 64.590 62.300 -0.042 0.000 1.024 201 V CB -1.353 30.463 31.823 -0.013 0.000 0.651 201 V HN 1.068 nan 8.190 nan 0.000 0.449 202 S N -0.624 115.057 115.700 -0.032 0.000 2.428 202 S HA -0.249 4.221 4.470 -0.001 0.000 0.230 202 S C 1.884 176.450 174.600 -0.056 0.000 1.014 202 S CA 1.510 59.684 58.200 -0.044 0.000 0.957 202 S CB -0.643 62.549 63.200 -0.014 0.000 0.784 202 S HN 0.787 nan 8.310 nan 0.000 0.499 203 H N 1.644 120.646 119.070 -0.113 0.000 2.357 203 H HA 0.186 4.742 4.556 -0.001 0.000 0.301 203 H C 1.770 176.976 175.328 -0.204 0.000 1.082 203 H CA 1.606 57.581 56.048 -0.121 0.000 1.342 203 H CB -0.366 29.340 29.762 -0.093 0.000 1.389 203 H HN 0.325 nan 8.280 nan 0.000 0.511 204 L N -0.296 120.764 121.223 -0.272 0.000 2.217 204 L HA -0.042 4.297 4.340 -0.001 0.000 0.211 204 L C 2.574 178.840 176.870 -1.006 0.000 1.107 204 L CA 0.745 55.212 54.840 -0.622 0.000 0.783 204 L CB -0.206 41.505 42.059 -0.580 0.000 0.919 204 L HN 0.259 nan 8.230 nan 0.000 0.442 205 R N -0.481 119.649 120.500 -0.618 0.000 2.081 205 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 205 R C 2.420 178.558 176.300 -0.270 0.000 1.131 205 R CA 0.968 56.826 56.100 -0.403 0.000 0.960 205 R CB -0.170 30.028 30.300 -0.170 0.000 0.856 205 R HN 0.225 nan 8.270 nan 0.000 0.436 206 R N 0.341 120.688 120.500 -0.253 0.000 2.081 206 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 206 R C 2.297 178.487 176.300 -0.183 0.000 1.131 206 R CA 1.007 56.996 56.100 -0.186 0.000 0.960 206 R CB -0.984 29.201 30.300 -0.192 0.000 0.856 206 R HN 0.138 nan 8.270 nan 0.000 0.436 207 V N 1.202 120.930 119.914 -0.310 0.000 2.287 207 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 207 V C 2.219 178.361 176.094 0.080 0.000 1.053 207 V CA 1.732 63.927 62.300 -0.175 0.000 1.027 207 V CB -0.596 31.063 31.823 -0.274 0.000 0.646 207 V HN 0.049 nan 8.190 nan 0.000 0.447 208 F N 0.415 120.342 119.950 -0.037 0.000 2.216 208 F HA -0.112 4.415 4.527 -0.001 0.000 0.300 208 F C 2.285 178.124 175.800 0.064 0.000 1.085 208 F CA 0.962 58.975 58.000 0.021 0.000 1.326 208 F CB -1.163 37.838 39.000 0.003 0.000 1.027 208 F HN 0.267 nan 8.300 nan 0.000 0.497 209 D N 0.067 120.577 120.400 0.184 0.000 2.103 209 D HA -0.129 4.511 4.640 -0.001 0.000 0.199 209 D C 2.241 178.585 176.300 0.072 0.000 0.978 209 D CA 1.111 55.172 54.000 0.103 0.000 0.829 209 D CB -0.284 40.542 40.800 0.043 0.000 0.981 209 D HN 0.080 nan 8.370 nan 0.000 0.464 210 K N 0.053 120.486 120.400 0.054 0.000 2.097 210 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 210 K C 2.129 178.752 176.600 0.038 0.000 1.049 210 K CA 0.855 57.157 56.287 0.023 0.000 0.933 210 K CB -0.664 31.841 32.500 0.009 0.000 0.717 210 K HN 0.116 nan 8.250 nan 0.000 0.442 211 Y N 0.246 120.533 120.300 -0.021 0.000 2.207 211 Y HA -0.246 4.303 4.550 -0.001 0.000 0.287 211 Y C 2.068 177.917 175.900 -0.084 0.000 1.156 211 Y CA 2.195 60.266 58.100 -0.048 0.000 1.182 211 Y CB -0.286 38.193 38.460 0.032 0.000 0.979 211 Y HN 0.212 nan 8.280 nan 0.000 0.521 212 M N -0.197 119.398 119.600 -0.008 0.000 2.067 212 M HA -0.164 4.316 4.480 -0.001 0.000 0.260 212 M C 2.034 178.222 176.300 -0.187 0.000 1.069 212 M CA 2.558 57.805 55.300 -0.089 0.000 1.117 212 M CB -1.118 31.494 32.600 0.020 0.000 1.334 212 M HN 0.148 nan 8.290 nan 0.000 0.407 213 T N 1.116 115.588 114.554 -0.135 0.000 2.635 213 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 213 T C 1.888 176.457 174.700 -0.218 0.000 1.040 213 T CA 2.275 64.291 62.100 -0.141 0.000 1.156 213 T CB -0.550 68.265 68.868 -0.088 0.000 0.863 213 T HN 0.462 nan 8.240 nan 0.000 0.430 214 I N 1.250 121.640 120.570 -0.301 0.000 2.286 214 I HA -0.122 4.048 4.170 -0.001 0.000 0.245 214 I C 2.510 178.242 176.117 -0.641 0.000 1.104 214 I CA 1.391 62.446 61.300 -0.407 0.000 1.397 214 I CB -0.162 37.586 38.000 -0.419 0.000 1.072 214 I HN 0.316 nan 8.210 nan 0.000 0.417 215 S N -0.675 114.522 115.700 -0.837 0.000 2.512 215 S HA 0.276 4.745 4.470 -0.001 0.000 0.216 215 S C 1.646 175.933 174.600 -0.522 0.000 1.006 215 S CA 0.325 58.048 58.200 -0.796 0.000 0.915 215 S CB 0.842 63.429 63.200 -1.023 0.000 0.824 215 S HN 0.522 nan 8.310 nan 0.000 0.497 216 G N 0.677 109.196 108.800 -0.468 0.000 2.168 216 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.263 216 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.263 216 G C -0.186 174.388 174.900 -0.543 0.000 0.977 216 G CA 0.515 45.334 45.100 -0.468 0.000 0.659 216 G HN 0.509 nan 8.290 nan 0.000 0.533 217 F N 0.047 119.897 119.950 -0.166 0.000 2.546 217 F HA 0.633 5.160 4.527 -0.000 0.000 0.320 217 F C 0.445 176.260 175.800 0.024 0.000 1.076 217 F CA -1.178 56.796 58.000 -0.042 0.000 0.928 217 F CB 1.422 40.443 39.000 0.035 0.000 1.189 217 F HN -0.106 nan 8.300 nan 0.000 0.465 218 Q N 1.693 121.665 119.800 0.285 0.000 2.306 218 Q HA 0.167 4.506 4.340 -0.001 0.000 0.241 218 Q C 1.225 177.381 176.000 0.261 0.000 0.948 218 Q CA -0.237 55.695 55.803 0.215 0.000 0.886 218 Q CB 1.612 30.408 28.738 0.097 0.000 1.227 218 Q HN 0.776 nan 8.270 nan 0.000 0.457 219 I N 2.404 123.054 120.570 0.132 0.000 2.264 219 I HA -0.291 3.878 4.170 -0.001 0.000 0.248 219 I C 1.422 177.482 176.117 -0.095 0.000 1.111 219 I CA 1.674 62.920 61.300 -0.090 0.000 1.382 219 I CB -0.028 37.702 38.000 -0.451 0.000 1.060 219 I HN 0.641 nan 8.210 nan 0.000 0.418 220 E N 0.459 120.586 120.200 -0.122 0.000 2.130 220 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 220 E C 2.103 178.674 176.600 -0.047 0.000 0.998 220 E CA 1.793 58.134 56.400 -0.097 0.000 0.806 220 E CB -0.228 29.423 29.700 -0.082 0.000 0.738 220 E HN 0.623 nan 8.360 nan 0.000 0.459 221 E N -0.270 119.939 120.200 0.014 0.000 2.072 221 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 221 E C 2.064 178.624 176.600 -0.066 0.000 0.982 221 E CA 1.414 57.827 56.400 0.022 0.000 0.803 221 E CB -0.079 29.709 29.700 0.148 0.000 0.755 221 E HN 0.176 nan 8.360 nan 0.000 0.453 222 T N 1.597 116.130 114.554 -0.036 0.000 2.708 222 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 222 T C 1.998 176.627 174.700 -0.119 0.000 1.037 222 T CA 0.894 62.943 62.100 -0.083 0.000 1.146 222 T CB -0.211 68.744 68.868 0.145 0.000 0.865 222 T HN 0.094 nan 8.240 nan 0.000 0.435 223 I N 1.233 121.729 120.570 -0.123 0.000 2.208 223 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 223 I C 2.508 178.516 176.117 -0.182 0.000 1.097 223 I CA 1.540 62.714 61.300 -0.210 0.000 1.363 223 I CB -0.371 37.525 38.000 -0.173 0.000 1.051 223 I HN 0.229 nan 8.210 nan 0.000 0.413 224 D N 0.848 121.171 120.400 -0.128 0.000 2.117 224 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 224 D C 2.303 178.534 176.300 -0.116 0.000 0.987 224 D CA 1.504 55.440 54.000 -0.108 0.000 0.829 224 D CB 0.049 40.805 40.800 -0.073 0.000 0.961 224 D HN 0.148 nan 8.370 nan 0.000 0.460 225 R N -0.127 120.293 120.500 -0.133 0.000 2.081 225 R HA -0.045 4.294 4.340 -0.001 0.000 0.235 225 R C 2.118 178.338 176.300 -0.134 0.000 1.131 225 R CA 1.279 57.297 56.100 -0.137 0.000 0.960 225 R CB -0.079 30.100 30.300 -0.201 0.000 0.856 225 R HN 0.270 nan 8.270 nan 0.000 0.436 226 E N -0.177 119.919 120.200 -0.174 0.000 2.276 226 E HA -0.006 4.343 4.350 -0.001 0.000 0.193 226 E C 0.915 177.382 176.600 -0.221 0.000 0.983 226 E CA 0.996 57.276 56.400 -0.199 0.000 0.861 226 E CB 0.559 30.093 29.700 -0.277 0.000 0.817 226 E HN 0.384 nan 8.360 nan 0.000 0.485 227 T N -1.448 112.972 114.554 -0.223 0.000 2.724 227 T HA 0.624 4.973 4.350 -0.001 0.000 0.274 227 T C 0.004 174.620 174.700 -0.140 0.000 0.984 227 T CA -0.694 61.286 62.100 -0.199 0.000 1.024 227 T CB 2.087 70.807 68.868 -0.246 0.000 1.320 227 T HN 0.009 nan 8.240 nan 0.000 0.555 228 S N -1.821 113.808 115.700 -0.118 0.000 2.625 228 S HA 0.833 5.303 4.470 -0.001 0.000 0.271 228 S C 0.537 175.079 174.600 -0.098 0.000 1.161 228 S CA -0.262 57.880 58.200 -0.096 0.000 0.820 228 S CB 0.929 64.082 63.200 -0.079 0.000 1.137 228 S HN 2.420 nan 8.310 nan 0.000 0.470 229 G N 2.105 110.846 108.800 -0.099 0.000 2.539 229 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.256 229 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.256 229 G C 0.415 175.213 174.900 -0.169 0.000 1.233 229 G CA 0.479 45.506 45.100 -0.121 0.000 0.936 229 G HN 0.759 nan 8.290 nan 0.000 0.571 230 N N -0.385 118.158 118.700 -0.261 0.000 2.120 230 N HA -0.062 4.677 4.740 -0.001 0.000 0.188 230 N C 2.375 177.695 175.510 -0.318 0.000 1.024 230 N CA 1.659 54.411 53.050 -0.496 0.000 0.852 230 N CB -0.398 37.496 38.487 -0.988 0.000 1.003 230 N HN 0.528 nan 8.380 nan 0.000 0.424 231 L N 1.930 123.082 121.223 -0.118 0.000 2.046 231 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 231 L C 2.276 179.123 176.870 -0.038 0.000 1.077 231 L CA 1.725 56.581 54.840 0.027 0.000 0.747 231 L CB -0.631 41.447 42.059 0.031 0.000 0.896 231 L HN 0.219 nan 8.230 nan 0.000 0.432 232 E N -0.762 119.384 120.200 -0.091 0.000 2.058 232 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 232 E C 1.843 178.396 176.600 -0.078 0.000 0.997 232 E CA 1.535 57.873 56.400 -0.103 0.000 0.801 232 E CB -0.099 29.536 29.700 -0.109 0.000 0.746 232 E HN 0.570 nan 8.360 nan 0.000 0.450 233 N N 0.893 119.548 118.700 -0.075 0.000 2.069 233 N HA -0.185 4.554 4.740 -0.001 0.000 0.191 233 N C 2.008 177.513 175.510 -0.008 0.000 1.031 233 N CA 0.986 54.009 53.050 -0.046 0.000 0.852 233 N CB -0.446 38.007 38.487 -0.056 0.000 1.018 233 N HN 0.266 nan 8.380 nan 0.000 0.423 234 L N 0.707 121.955 121.223 0.041 0.000 2.027 234 L HA -0.049 4.290 4.340 -0.001 0.000 0.206 234 L C 2.108 178.985 176.870 0.012 0.000 1.074 234 L CA 0.838 55.733 54.840 0.090 0.000 0.745 234 L CB -0.191 42.008 42.059 0.233 0.000 0.898 234 L HN 0.123 nan 8.230 nan 0.000 0.433 235 L N -0.660 120.558 121.223 -0.009 0.000 2.093 235 L HA -0.255 4.085 4.340 -0.001 0.000 0.208 235 L C 2.482 179.306 176.870 -0.076 0.000 1.085 235 L CA 1.024 55.842 54.840 -0.036 0.000 0.755 235 L CB -0.363 41.657 42.059 -0.065 0.000 0.904 235 L HN 0.291 nan 8.230 nan 0.000 0.435 236 L N -0.508 120.661 121.223 -0.089 0.000 2.083 236 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 236 L C 2.844 179.622 176.870 -0.154 0.000 1.083 236 L CA 1.114 55.889 54.840 -0.107 0.000 0.752 236 L CB -0.680 41.334 42.059 -0.076 0.000 0.899 236 L HN 0.236 nan 8.230 nan 0.000 0.433 237 A N -0.462 122.242 122.820 -0.195 0.000 1.933 237 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 237 A C 2.326 179.624 177.584 -0.477 0.000 1.175 237 A CA 1.631 53.374 52.037 -0.490 0.000 0.628 237 A CB -0.707 18.085 19.000 -0.345 0.000 0.814 237 A HN 0.191 nan 8.150 nan 0.000 0.444 238 V N -0.418 119.368 119.914 -0.213 0.000 2.307 238 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 238 V C 2.577 178.647 176.094 -0.040 0.000 1.045 238 V CA 1.958 64.197 62.300 -0.102 0.000 1.024 238 V CB -0.801 31.009 31.823 -0.021 0.000 0.651 238 V HN 0.367 nan 8.190 nan 0.000 0.449 239 V N -0.236 119.643 119.914 -0.059 0.000 2.295 239 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 239 V C 2.434 178.530 176.094 0.003 0.000 1.049 239 V CA 2.163 64.428 62.300 -0.059 0.000 1.024 239 V CB -0.736 30.884 31.823 -0.338 0.000 0.648 239 V HN 0.516 nan 8.190 nan 0.000 0.447 240 K N 0.099 120.451 120.400 -0.080 0.000 2.026 240 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 240 K C 2.392 179.014 176.600 0.038 0.000 1.048 240 K CA 1.803 58.086 56.287 -0.007 0.000 0.929 240 K CB -0.350 32.149 32.500 -0.002 0.000 0.713 240 K HN 0.369 nan 8.250 nan 0.000 0.439 241 S N 0.868 116.515 115.700 -0.089 0.000 2.399 241 S HA -0.068 4.402 4.470 -0.001 0.000 0.231 241 S C 1.804 176.450 174.600 0.077 0.000 1.022 241 S CA 0.785 58.993 58.200 0.013 0.000 0.983 241 S CB -0.126 63.028 63.200 -0.077 0.000 0.803 241 S HN 0.174 nan 8.310 nan 0.000 0.480 242 I N 1.689 122.327 120.570 0.113 0.000 2.315 242 I HA -0.065 4.104 4.170 -0.001 0.000 0.248 242 I C 2.371 178.569 176.117 0.136 0.000 1.117 242 I CA 1.211 62.591 61.300 0.133 0.000 1.404 242 I CB -1.027 37.100 38.000 0.212 0.000 1.071 242 I HN 0.259 nan 8.210 nan 0.000 0.419 243 R N 0.223 120.836 120.500 0.189 0.000 2.062 243 R HA -0.030 4.309 4.340 -0.001 0.000 0.231 243 R C 0.764 177.132 176.300 0.113 0.000 1.136 243 R CA 1.187 57.384 56.100 0.161 0.000 0.948 243 R CB -0.112 30.286 30.300 0.164 0.000 0.845 243 R HN 0.200 nan 8.270 nan 0.000 0.430 244 S N -1.262 114.512 115.700 0.123 0.000 2.599 244 S HA 0.227 4.696 4.470 -0.001 0.000 0.269 244 S C 0.473 175.169 174.600 0.160 0.000 1.135 244 S CA -0.672 57.600 58.200 0.119 0.000 1.027 244 S CB 0.768 64.032 63.200 0.106 0.000 1.129 244 S HN 0.155 nan 8.310 nan 0.000 0.458 245 I N 5.000 125.661 120.570 0.153 0.000 2.163 245 I HA -0.044 4.126 4.170 -0.001 0.000 0.243 245 I C -0.928 175.306 176.117 0.196 0.000 1.085 245 I CA 1.108 62.526 61.300 0.198 0.000 1.347 245 I CB -0.802 37.291 38.000 0.155 0.000 1.044 245 I HN 0.489 nan 8.210 nan 0.000 0.408 246 P HA -0.237 nan 4.420 nan 0.000 0.215 246 P C 1.478 178.866 177.300 0.147 0.000 1.157 246 P CA 2.114 65.292 63.100 0.130 0.000 0.874 246 P CB -0.073 31.691 31.700 0.106 0.000 0.790 247 A N -1.458 121.452 122.820 0.150 0.000 1.902 247 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 247 A C 2.315 180.024 177.584 0.209 0.000 1.181 247 A CA 1.618 53.748 52.037 0.156 0.000 0.623 247 A CB -1.948 17.124 19.000 0.120 0.000 0.818 247 A HN 0.177 nan 8.150 nan 0.000 0.443 248 Y N 0.423 120.795 120.300 0.120 0.000 2.200 248 Y HA -0.085 4.464 4.550 -0.001 0.000 0.290 248 Y C 1.817 177.809 175.900 0.154 0.000 1.137 248 Y CA 1.596 59.771 58.100 0.125 0.000 1.163 248 Y CB -0.344 38.173 38.460 0.096 0.000 0.988 248 Y HN 0.202 nan 8.280 nan 0.000 0.518 249 L N -0.488 120.689 121.223 -0.077 0.000 2.240 249 L HA -0.062 4.277 4.340 -0.001 0.000 0.211 249 L C 2.697 179.579 176.870 0.019 0.000 1.106 249 L CA 0.775 55.528 54.840 -0.143 0.000 0.793 249 L CB -0.799 41.256 42.059 -0.008 0.000 0.927 249 L HN 0.301 nan 8.230 nan 0.000 0.446 250 A N 0.032 122.951 122.820 0.165 0.000 1.902 250 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 250 A C 2.269 180.085 177.584 0.387 0.000 1.181 250 A CA 1.870 54.135 52.037 0.381 0.000 0.623 250 A CB -0.428 18.835 19.000 0.438 0.000 0.818 250 A HN 0.457 nan 8.150 nan 0.000 0.443 251 E N -0.703 119.689 120.200 0.321 0.000 2.106 251 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 251 E C 1.925 178.695 176.600 0.284 0.000 0.984 251 E CA 1.539 58.168 56.400 0.381 0.000 0.806 251 E CB -0.130 29.808 29.700 0.395 0.000 0.750 251 E HN 0.576 nan 8.360 nan 0.000 0.458 252 T N 1.648 116.220 114.554 0.029 0.000 2.684 252 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 252 T C 1.928 176.682 174.700 0.089 0.000 1.036 252 T CA 1.184 63.275 62.100 -0.015 0.000 1.148 252 T CB -0.230 68.485 68.868 -0.256 0.000 0.863 252 T HN 0.135 nan 8.240 nan 0.000 0.436 253 L N -0.489 120.792 121.223 0.097 0.000 1.970 253 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 253 L C 2.377 179.339 176.870 0.153 0.000 1.071 253 L CA 1.815 56.719 54.840 0.106 0.000 0.751 253 L CB -0.677 41.439 42.059 0.095 0.000 0.889 253 L HN 0.228 nan 8.230 nan 0.000 0.432 254 Y N -0.322 120.026 120.300 0.079 0.000 2.139 254 Y HA -0.366 4.183 4.550 -0.001 0.000 0.282 254 Y C 2.325 178.009 175.900 -0.360 0.000 1.179 254 Y CA 1.912 59.836 58.100 -0.293 0.000 1.161 254 Y CB -0.368 37.269 38.460 -1.372 0.000 0.970 254 Y HN 0.102 nan 8.280 nan 0.000 0.511 255 Y N -1.011 119.277 120.300 -0.020 0.000 2.516 255 Y HA 0.054 4.603 4.550 -0.001 0.000 0.291 255 Y C 2.385 178.241 175.900 -0.073 0.000 1.131 255 Y CA 0.582 58.652 58.100 -0.050 0.000 1.281 255 Y CB -0.593 37.893 38.460 0.044 0.000 1.013 255 Y HN 0.227 nan 8.280 nan 0.000 0.554 256 A N -0.538 122.316 122.820 0.056 0.000 2.014 256 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 256 A C 2.050 179.614 177.584 -0.033 0.000 1.163 256 A CA 1.475 53.529 52.037 0.028 0.000 0.652 256 A CB -0.383 18.634 19.000 0.029 0.000 0.808 256 A HN 0.427 nan 8.150 nan 0.000 0.449 257 M N -0.843 118.686 119.600 -0.118 0.000 2.556 257 M HA 0.012 4.492 4.480 -0.001 0.000 0.259 257 M C 2.060 178.217 176.300 -0.239 0.000 1.175 257 M CA 1.318 56.526 55.300 -0.154 0.000 1.202 257 M CB -0.130 32.375 32.600 -0.159 0.000 1.298 257 M HN 0.391 nan 8.290 nan 0.000 0.492 258 K N 1.260 121.380 120.400 -0.467 0.000 2.189 258 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 258 K C 1.053 177.502 176.600 -0.253 0.000 1.046 258 K CA 1.585 57.557 56.287 -0.525 0.000 0.928 258 K CB -1.487 30.425 32.500 -0.980 0.000 0.720 258 K HN 0.271 nan 8.250 nan 0.000 0.458 259 G N -0.269 108.440 108.800 -0.152 0.000 2.590 259 G HA2 0.265 4.224 3.960 -0.001 0.000 0.276 259 G HA3 0.265 4.224 3.960 -0.001 0.000 0.276 259 G C 1.056 175.923 174.900 -0.055 0.000 1.337 259 G CA -0.015 45.048 45.100 -0.062 0.000 1.030 259 G HN 0.365 nan 8.290 nan 0.000 0.534 260 A N -0.288 122.516 122.820 -0.026 0.000 1.834 260 A HA 0.203 4.522 4.320 -0.001 0.000 0.216 260 A C 2.084 179.657 177.584 -0.019 0.000 1.203 260 A CA 2.200 54.224 52.037 -0.020 0.000 0.621 260 A CB -1.343 17.652 19.000 -0.008 0.000 0.841 260 A HN 1.220 nan 8.150 nan 0.000 0.446 261 G N -1.827 106.968 108.800 -0.009 0.000 2.481 261 G HA2 0.440 4.399 3.960 -0.001 0.000 0.251 261 G HA3 0.440 4.399 3.960 -0.001 0.000 0.251 261 G C -0.261 174.638 174.900 -0.003 0.000 1.492 261 G CA 0.700 45.800 45.100 -0.001 0.000 1.060 261 G HN 0.569 nan 8.290 nan 0.000 0.553 262 T N -0.274 114.289 114.554 0.015 0.000 2.916 262 T HA 0.333 4.683 4.350 -0.001 0.000 0.298 262 T C -1.379 173.347 174.700 0.043 0.000 1.031 262 T CA -0.481 61.633 62.100 0.023 0.000 0.993 262 T CB 2.036 70.937 68.868 0.054 0.000 1.045 262 T HN 0.379 nan 8.240 nan 0.000 0.454 263 D N 1.925 122.353 120.400 0.046 0.000 2.470 263 D HA 0.118 4.757 4.640 -0.001 0.000 0.226 263 D C 0.640 176.999 176.300 0.098 0.000 1.196 263 D CA -0.259 53.782 54.000 0.069 0.000 0.979 263 D CB 0.283 41.122 40.800 0.064 0.000 1.059 263 D HN 0.360 nan 8.370 nan 0.000 0.515 264 D N 1.174 121.645 120.400 0.119 0.000 2.144 264 D HA -0.184 4.456 4.640 -0.001 0.000 0.200 264 D C 1.544 177.974 176.300 0.216 0.000 0.978 264 D CA 0.773 54.878 54.000 0.174 0.000 0.833 264 D CB -0.048 40.827 40.800 0.125 0.000 0.961 264 D HN 0.697 nan 8.370 nan 0.000 0.470 265 H N 0.410 119.526 119.070 0.076 0.000 2.352 265 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 265 H C 1.544 176.926 175.328 0.090 0.000 1.097 265 H CA 1.527 57.624 56.048 0.082 0.000 1.311 265 H CB 0.479 30.276 29.762 0.059 0.000 1.377 265 H HN 0.003 nan 8.280 nan 0.000 0.504 266 T N 1.403 115.976 114.554 0.032 0.000 2.857 266 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 266 T C 2.172 176.873 174.700 0.001 0.000 1.048 266 T CA 0.501 62.572 62.100 -0.049 0.000 1.139 266 T CB -0.121 68.740 68.868 -0.011 0.000 0.874 266 T HN 0.264 nan 8.240 nan 0.000 0.455 267 L N 0.365 121.615 121.223 0.046 0.000 2.046 267 L HA -0.031 4.309 4.340 -0.001 0.000 0.208 267 L C 2.282 179.183 176.870 0.051 0.000 1.077 267 L CA 1.527 56.387 54.840 0.033 0.000 0.747 267 L CB -0.326 41.760 42.059 0.044 0.000 0.896 267 L HN 0.306 nan 8.230 nan 0.000 0.432 268 I N -0.547 120.097 120.570 0.123 0.000 2.163 268 I HA -0.327 3.843 4.170 -0.001 0.000 0.240 268 I C 2.766 178.968 176.117 0.142 0.000 1.081 268 I CA 1.145 62.531 61.300 0.143 0.000 1.353 268 I CB -0.297 37.843 38.000 0.232 0.000 1.054 268 I HN 0.244 nan 8.210 nan 0.000 0.407 269 R N 0.721 121.316 120.500 0.159 0.000 2.083 269 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 269 R C 2.158 178.550 176.300 0.153 0.000 1.137 269 R CA 1.962 58.184 56.100 0.204 0.000 0.951 269 R CB -0.246 30.044 30.300 -0.015 0.000 0.851 269 R HN 0.178 nan 8.270 nan 0.000 0.434 270 V N 1.047 120.998 119.914 0.061 0.000 2.453 270 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 270 V C 2.383 178.502 176.094 0.042 0.000 1.048 270 V CA 1.123 63.451 62.300 0.047 0.000 1.049 270 V CB -0.326 31.502 31.823 0.008 0.000 0.672 270 V HN 0.320 nan 8.190 nan 0.000 0.457 271 I N -0.009 120.570 120.570 0.015 0.000 2.252 271 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 271 I C 2.443 178.555 176.117 -0.007 0.000 1.102 271 I CA 1.492 62.783 61.300 -0.014 0.000 1.385 271 I CB -0.868 37.099 38.000 -0.054 0.000 1.064 271 I HN 0.175 nan 8.210 nan 0.000 0.414 272 V N 1.300 121.212 119.914 -0.003 0.000 2.283 272 V HA -0.209 3.911 4.120 -0.001 0.000 0.243 272 V C 2.648 178.735 176.094 -0.013 0.000 1.039 272 V CA 1.977 64.234 62.300 -0.073 0.000 1.016 272 V CB -0.884 30.806 31.823 -0.222 0.000 0.650 272 V HN 0.534 nan 8.190 nan 0.000 0.449 273 S N 0.272 116.060 115.700 0.146 0.000 2.442 273 S HA -0.138 4.331 4.470 -0.001 0.000 0.236 273 S C 1.792 176.462 174.600 0.116 0.000 1.007 273 S CA 0.912 59.239 58.200 0.211 0.000 0.965 273 S CB -0.266 63.113 63.200 0.299 0.000 0.773 273 S HN 0.521 nan 8.310 nan 0.000 0.504 274 R N 1.141 121.689 120.500 0.080 0.000 2.397 274 R HA 0.267 4.607 4.340 -0.001 0.000 0.241 274 R C 2.153 178.482 176.300 0.049 0.000 0.914 274 R CA 0.771 56.911 56.100 0.068 0.000 1.071 274 R CB -0.459 29.882 30.300 0.068 0.000 1.116 274 R HN 0.685 nan 8.270 nan 0.000 0.524 275 S N 1.174 116.889 115.700 0.026 0.000 2.387 275 S HA -0.160 4.309 4.470 -0.001 0.000 0.230 275 S C 1.295 175.908 174.600 0.023 0.000 1.035 275 S CA 1.198 59.407 58.200 0.014 0.000 1.014 275 S CB -0.105 63.084 63.200 -0.018 0.000 0.836 275 S HN 0.369 nan 8.310 nan 0.000 0.466 276 E N -0.137 120.075 120.200 0.020 0.000 2.499 276 E HA 0.411 4.761 4.350 -0.001 0.000 0.199 276 E C 0.771 177.392 176.600 0.035 0.000 1.016 276 E CA -0.104 56.308 56.400 0.020 0.000 0.933 276 E CB 0.217 29.919 29.700 0.003 0.000 1.050 276 E HN 0.586 nan 8.360 nan 0.000 0.462 277 I N 0.469 121.071 120.570 0.052 0.000 3.674 277 I HA 0.002 4.171 4.170 -0.001 0.000 0.248 277 I C 0.518 176.683 176.117 0.080 0.000 1.134 277 I CA 0.271 61.609 61.300 0.062 0.000 1.519 277 I CB 0.668 38.709 38.000 0.068 0.000 1.598 277 I HN -0.012 nan 8.210 nan 0.000 0.442 278 D N -0.084 120.372 120.400 0.093 0.000 2.740 278 D HA 0.037 4.676 4.640 -0.001 0.000 0.305 278 D C 1.076 177.451 176.300 0.124 0.000 1.583 278 D CA -0.205 53.865 54.000 0.117 0.000 0.790 278 D CB -0.349 40.514 40.800 0.105 0.000 1.187 278 D HN 0.054 nan 8.370 nan 0.000 0.447 279 L N -0.235 121.058 121.223 0.116 0.000 2.275 279 L HA 0.211 4.550 4.340 -0.001 0.000 0.215 279 L C 1.552 178.496 176.870 0.123 0.000 1.119 279 L CA 1.114 56.010 54.840 0.094 0.000 0.790 279 L CB -0.734 41.365 42.059 0.067 0.000 0.919 279 L HN 0.149 nan 8.230 nan 0.000 0.443 280 F N 0.648 120.618 119.950 0.035 0.000 2.075 280 F HA -0.250 4.276 4.527 -0.001 0.000 0.297 280 F C 2.093 177.926 175.800 0.055 0.000 1.113 280 F CA 2.134 60.158 58.000 0.040 0.000 1.218 280 F CB -0.482 38.539 39.000 0.036 0.000 0.984 280 F HN 0.253 nan 8.300 nan 0.000 0.472 281 N N 0.671 119.416 118.700 0.075 0.000 2.104 281 N HA -0.191 4.548 4.740 -0.001 0.000 0.190 281 N C 1.946 177.453 175.510 -0.005 0.000 1.024 281 N CA 2.023 55.081 53.050 0.013 0.000 0.853 281 N CB -0.423 38.129 38.487 0.108 0.000 1.008 281 N HN 0.347 nan 8.380 nan 0.000 0.424 282 I N 0.695 121.288 120.570 0.039 0.000 2.286 282 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 282 I C 2.201 178.353 176.117 0.059 0.000 1.115 282 I CA 1.037 62.380 61.300 0.071 0.000 1.392 282 I CB -0.230 37.812 38.000 0.071 0.000 1.065 282 I HN 0.169 nan 8.210 nan 0.000 0.418 283 R N 1.207 121.678 120.500 -0.048 0.000 2.070 283 R HA -0.169 4.171 4.340 -0.001 0.000 0.233 283 R C 2.321 178.595 176.300 -0.043 0.000 1.137 283 R CA 1.394 57.453 56.100 -0.069 0.000 0.945 283 R CB -0.421 29.778 30.300 -0.169 0.000 0.845 283 R HN 0.369 nan 8.270 nan 0.000 0.430 284 K N 0.618 120.903 120.400 -0.192 0.000 2.020 284 K HA -0.178 4.142 4.320 -0.001 0.000 0.212 284 K C 2.095 178.693 176.600 -0.002 0.000 1.050 284 K CA 1.449 57.655 56.287 -0.134 0.000 0.929 284 K CB -0.070 32.305 32.500 -0.208 0.000 0.714 284 K HN 0.121 nan 8.250 nan 0.000 0.443 285 E N 0.203 120.425 120.200 0.037 0.000 2.077 285 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 285 E C 1.905 178.590 176.600 0.141 0.000 0.989 285 E CA 1.035 57.477 56.400 0.069 0.000 0.800 285 E CB -0.237 29.523 29.700 0.100 0.000 0.746 285 E HN 0.258 nan 8.360 nan 0.000 0.452 286 F N 1.636 121.650 119.950 0.107 0.000 2.146 286 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 286 F C 2.557 178.480 175.800 0.206 0.000 1.096 286 F CA 1.345 59.505 58.000 0.267 0.000 1.275 286 F CB 0.024 39.133 39.000 0.182 0.000 1.008 286 F HN -0.099 nan 8.300 nan 0.000 0.480 287 R N 1.274 121.967 120.500 0.322 0.000 2.061 287 R HA -0.147 4.193 4.340 -0.001 0.000 0.230 287 R C 2.349 178.678 176.300 0.049 0.000 1.140 287 R CA 2.031 58.247 56.100 0.194 0.000 0.940 287 R CB -0.989 29.382 30.300 0.119 0.000 0.839 287 R HN 0.212 nan 8.270 nan 0.000 0.429 288 K N -0.246 120.155 120.400 0.001 0.000 2.089 288 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 288 K C 1.523 178.029 176.600 -0.156 0.000 1.048 288 K CA 2.296 58.546 56.287 -0.061 0.000 0.926 288 K CB -0.197 32.269 32.500 -0.056 0.000 0.714 288 K HN 0.257 nan 8.250 nan 0.000 0.448 289 N N -1.067 117.468 118.700 -0.274 0.000 2.251 289 N HA -0.007 4.732 4.740 -0.001 0.000 0.181 289 N C 0.706 175.758 175.510 -0.763 0.000 1.019 289 N CA 0.972 53.663 53.050 -0.597 0.000 0.862 289 N CB 0.153 38.072 38.487 -0.946 0.000 0.992 289 N HN 0.077 nan 8.380 nan 0.000 0.429 290 F N -0.211 119.502 119.950 -0.396 0.000 2.684 290 F HA 0.513 5.039 4.527 -0.001 0.000 0.298 290 F C 1.145 176.814 175.800 -0.219 0.000 1.120 290 F CA -0.254 57.456 58.000 -0.485 0.000 1.332 290 F CB 0.030 38.458 39.000 -0.953 0.000 0.986 290 F HN -0.082 nan 8.300 nan 0.000 0.524 291 A N -0.649 122.163 122.820 -0.012 0.000 3.408 291 A HA -0.260 4.060 4.320 -0.001 0.000 0.269 291 A C 0.743 178.389 177.584 0.104 0.000 1.124 291 A CA 1.847 53.905 52.037 0.034 0.000 0.999 291 A CB -2.419 16.591 19.000 0.017 0.000 1.067 291 A HN 0.318 nan 8.150 nan 0.000 0.815 292 T N 0.277 114.944 114.554 0.189 0.000 2.932 292 T HA 0.616 4.965 4.350 -0.001 0.000 0.289 292 T C 0.200 175.106 174.700 0.344 0.000 1.039 292 T CA 0.135 62.385 62.100 0.252 0.000 1.024 292 T CB 1.767 70.828 68.868 0.322 0.000 1.090 292 T HN 0.425 nan 8.240 nan 0.000 0.496 293 S N 1.354 117.201 115.700 0.245 0.000 2.584 293 S HA 0.198 4.667 4.470 -0.001 0.000 0.273 293 S C 1.280 175.975 174.600 0.158 0.000 1.311 293 S CA -0.727 57.593 58.200 0.199 0.000 1.034 293 S CB 0.827 64.094 63.200 0.110 0.000 0.939 293 S HN 0.650 nan 8.310 nan 0.000 0.513 294 L N 2.721 123.894 121.223 -0.082 0.000 2.093 294 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 294 L C 1.868 178.627 176.870 -0.186 0.000 1.085 294 L CA 1.883 56.402 54.840 -0.534 0.000 0.755 294 L CB -0.903 40.758 42.059 -0.664 0.000 0.904 294 L HN 0.807 nan 8.230 nan 0.000 0.435 295 Y N 0.506 120.711 120.300 -0.158 0.000 2.097 295 Y HA -0.302 4.248 4.550 -0.001 0.000 0.282 295 Y C 2.776 178.632 175.900 -0.073 0.000 1.152 295 Y CA 1.987 60.025 58.100 -0.103 0.000 1.136 295 Y CB -0.667 37.758 38.460 -0.058 0.000 0.975 295 Y HN 0.429 nan 8.280 nan 0.000 0.498 296 S N -0.466 115.377 115.700 0.239 0.000 2.402 296 S HA -0.259 4.210 4.470 -0.001 0.000 0.229 296 S C 2.020 176.670 174.600 0.084 0.000 1.021 296 S CA 1.425 59.724 58.200 0.163 0.000 0.974 296 S CB -0.659 62.611 63.200 0.117 0.000 0.800 296 S HN 0.534 nan 8.310 nan 0.000 0.484 297 M N 1.835 121.470 119.600 0.058 0.000 2.086 297 M HA 0.063 4.543 4.480 -0.001 0.000 0.261 297 M C 1.876 178.141 176.300 -0.059 0.000 1.067 297 M CA 1.510 56.821 55.300 0.017 0.000 1.116 297 M CB -0.497 32.138 32.600 0.057 0.000 1.348 297 M HN 0.258 nan 8.290 nan 0.000 0.407 298 I N -0.268 120.229 120.570 -0.122 0.000 2.142 298 I HA -0.307 3.862 4.170 -0.001 0.000 0.240 298 I C 2.322 178.361 176.117 -0.131 0.000 1.078 298 I CA 1.492 62.692 61.300 -0.167 0.000 1.343 298 I CB -0.616 37.225 38.000 -0.264 0.000 1.046 298 I HN 0.275 nan 8.210 nan 0.000 0.405 299 K N 1.582 121.920 120.400 -0.103 0.000 2.160 299 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 299 K C 1.859 178.451 176.600 -0.013 0.000 1.047 299 K CA 1.833 58.093 56.287 -0.046 0.000 0.930 299 K CB -0.673 31.873 32.500 0.076 0.000 0.720 299 K HN 0.356 nan 8.250 nan 0.000 0.450 300 G N -0.601 108.197 108.800 -0.005 0.000 2.408 300 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.215 300 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.215 300 G C 1.025 175.915 174.900 -0.016 0.000 1.156 300 G CA 0.722 45.821 45.100 -0.003 0.000 0.793 300 G HN 0.409 nan 8.290 nan 0.000 0.535 301 D N -0.567 119.813 120.400 -0.032 0.000 2.350 301 D HA 0.155 4.795 4.640 -0.001 0.000 0.213 301 D C 1.328 177.631 176.300 0.004 0.000 1.031 301 D CA 0.559 54.545 54.000 -0.024 0.000 0.861 301 D CB 0.449 41.222 40.800 -0.045 0.000 0.926 301 D HN 0.406 nan 8.370 nan 0.000 0.520 302 T N -3.576 110.975 114.554 -0.006 0.000 2.883 302 T HA 0.801 5.151 4.350 -0.001 0.000 0.284 302 T C -0.178 174.556 174.700 0.056 0.000 1.041 302 T CA -0.776 61.356 62.100 0.054 0.000 1.007 302 T CB 2.023 70.854 68.868 -0.061 0.000 1.220 302 T HN -0.161 nan 8.240 nan 0.000 0.552 303 S N -1.571 114.205 115.700 0.127 0.000 2.671 303 S HA 0.865 5.335 4.470 -0.001 0.000 0.277 303 S C 0.588 175.234 174.600 0.077 0.000 1.165 303 S CA -0.398 57.843 58.200 0.069 0.000 0.822 303 S CB 0.976 64.207 63.200 0.050 0.000 1.150 303 S HN 1.930 nan 8.310 nan 0.000 0.479 304 G N 1.577 110.382 108.800 0.008 0.000 2.566 304 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.280 304 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.280 304 G C 0.041 174.886 174.900 -0.091 0.000 1.225 304 G CA 0.753 45.827 45.100 -0.044 0.000 0.966 304 G HN 0.742 nan 8.290 nan 0.000 0.560 305 D N -0.938 119.332 120.400 -0.217 0.000 2.149 305 D HA -0.059 4.580 4.640 -0.001 0.000 0.201 305 D C 1.936 178.135 176.300 -0.168 0.000 0.972 305 D CA 1.760 55.520 54.000 -0.401 0.000 0.835 305 D CB -0.181 39.983 40.800 -1.059 0.000 0.966 305 D HN 0.423 nan 8.370 nan 0.000 0.476 306 Y N 2.683 122.911 120.300 -0.120 0.000 2.030 306 Y HA -0.338 4.211 4.550 -0.001 0.000 0.272 306 Y C 2.351 178.269 175.900 0.031 0.000 1.185 306 Y CA 2.030 60.206 58.100 0.127 0.000 1.120 306 Y CB -0.331 38.187 38.460 0.097 0.000 0.955 306 Y HN -0.170 nan 8.280 nan 0.000 0.495 307 K N 0.297 120.640 120.400 -0.095 0.000 2.103 307 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 307 K C 1.983 178.462 176.600 -0.201 0.000 1.048 307 K CA 1.998 58.152 56.287 -0.221 0.000 0.930 307 K CB -0.163 32.275 32.500 -0.105 0.000 0.716 307 K HN 0.403 nan 8.250 nan 0.000 0.444 308 K N -0.230 120.094 120.400 -0.126 0.000 2.103 308 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 308 K C 2.188 178.729 176.600 -0.098 0.000 1.052 308 K CA 0.971 57.193 56.287 -0.109 0.000 0.945 308 K CB -0.030 32.421 32.500 -0.082 0.000 0.722 308 K HN 0.167 nan 8.250 nan 0.000 0.443 309 A N 1.446 124.236 122.820 -0.050 0.000 1.897 309 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 309 A C 2.081 179.610 177.584 -0.093 0.000 1.181 309 A CA 0.923 52.960 52.037 0.001 0.000 0.620 309 A CB -0.410 18.691 19.000 0.168 0.000 0.821 309 A HN 0.122 nan 8.150 nan 0.000 0.443 310 L N -0.167 120.942 121.223 -0.190 0.000 2.046 310 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 310 L C 2.331 179.038 176.870 -0.271 0.000 1.077 310 L CA 1.494 56.175 54.840 -0.265 0.000 0.747 310 L CB -0.552 41.239 42.059 -0.447 0.000 0.896 310 L HN 0.401 nan 8.230 nan 0.000 0.432 311 L N -1.893 119.131 121.223 -0.331 0.000 2.109 311 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 311 L C 2.194 178.903 176.870 -0.268 0.000 1.086 311 L CA 0.297 54.850 54.840 -0.478 0.000 0.760 311 L CB -0.476 41.189 42.059 -0.657 0.000 0.910 311 L HN 0.225 nan 8.230 nan 0.000 0.437 312 L N -0.884 120.257 121.223 -0.137 0.000 2.156 312 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 312 L C 2.416 179.260 176.870 -0.043 0.000 1.095 312 L CA 1.338 56.150 54.840 -0.046 0.000 0.770 312 L CB -1.107 40.936 42.059 -0.027 0.000 0.914 312 L HN 0.222 nan 8.230 nan 0.000 0.439 313 L N -0.479 120.699 121.223 -0.076 0.000 2.005 313 L HA -0.211 4.129 4.340 -0.001 0.000 0.207 313 L C 2.868 179.711 176.870 -0.045 0.000 1.072 313 L CA 1.554 56.358 54.840 -0.060 0.000 0.744 313 L CB -1.209 40.801 42.059 -0.083 0.000 0.895 313 L HN 0.423 nan 8.230 nan 0.000 0.433 314 C N -0.350 118.899 119.300 -0.084 0.000 2.413 314 C HA -0.006 4.453 4.460 -0.001 0.000 0.278 314 C C 2.413 177.431 174.990 0.047 0.000 1.224 314 C CA 1.418 60.404 59.018 -0.052 0.000 1.732 314 C CB -0.953 26.704 27.740 -0.137 0.000 2.050 314 C HN 0.823 nan 8.230 nan 0.000 0.463 315 G N -0.778 108.077 108.800 0.093 0.000 2.253 315 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.251 315 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.251 315 G C 0.440 175.490 174.900 0.250 0.000 0.998 315 G CA 0.441 45.651 45.100 0.182 0.000 0.621 315 G HN 1.470 nan 8.290 nan 0.000 0.524 316 G N -0.386 108.571 108.800 0.261 0.000 2.495 316 G HA2 0.601 4.561 3.960 -0.001 0.000 0.318 316 G HA3 0.601 4.561 3.960 -0.001 0.000 0.318 316 G C -1.006 173.910 174.900 0.027 0.000 1.257 316 G CA -0.332 44.853 45.100 0.142 0.000 0.962 316 G HN 0.110 nan 8.290 nan 0.000 0.483 317 E N 0.854 120.991 120.200 -0.106 0.000 2.129 317 E HA 0.364 4.713 4.350 -0.001 0.000 0.268 317 E C -0.126 176.434 176.600 -0.067 0.000 0.900 317 E CA -0.124 56.168 56.400 -0.181 0.000 0.755 317 E CB 2.289 31.793 29.700 -0.327 0.000 1.117 317 E HN 0.804 nan 8.360 nan 0.000 0.410 318 D N 2.514 122.895 120.400 -0.031 0.000 1.576 318 D HA -0.171 4.468 4.640 -0.001 0.000 0.261 318 D C -0.867 175.448 176.300 0.025 0.000 0.548 318 D CA 0.955 54.956 54.000 0.003 0.000 1.130 318 D CB -0.834 39.971 40.800 0.009 0.000 1.454 318 D HN 0.444 nan 8.370 nan 0.000 0.804 319 D N 0.000 120.409 120.400 0.015 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 319 D CA 0.000 54.005 54.000 0.009 0.000 0.868 319 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683