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 1hx1_1_A DATA FIRST_RESID 5 DATA SEQUENCE PAVGIDLGTT YSCVGVFQHG KVEIIANDQG NRTTPSYVAF TDTERLIGDA DATA SEQUENCE AKNQVAMNPT NTVFDAKRLI GRRFDDAVVQ SDMKHWPFMV VNDAGRPKVQ DATA SEQUENCE VEYKGETKSF YPEEVSSMVL TKMKEIAEAY LGKTVTNAVV TVPAYFNDSQ DATA SEQUENCE RQATKDAGTI AGLNVLRIIN EPTAAAIAYG LDKKVGAERN VLIFDLGGGT DATA SEQUENCE FDVSILTIED GIFEVKSTAG DTHLGGEDFD NRMVNHFIAE FKRKHKKDIS DATA SEQUENCE ENKRAVRRLR TACERAKRTL SSSTQASIEI DSLYEGIDFY TSITRARFEE DATA SEQUENCE LNADLFRGTL DPVEKALRDA KLDKSQIHDI VLVGGSTRIP KIQKLLQDFF DATA SEQUENCE NGKELNKSIN PDEAVAYGAA VQAAILS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.305 177.300 0.008 0.000 1.155 5 P CA 0.000 63.102 63.100 0.003 0.000 0.800 5 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 6 A N 1.028 123.855 122.820 0.011 0.000 2.316 6 A HA 0.765 5.095 4.320 0.016 0.000 0.284 6 A C 0.307 177.897 177.584 0.009 0.000 1.115 6 A CA -0.245 51.797 52.037 0.008 0.000 0.812 6 A CB 0.581 19.585 19.000 0.005 0.000 1.064 6 A HN 0.780 nan 8.150 nan 0.000 0.489 7 V N -0.738 119.178 119.914 0.003 0.000 3.113 7 V HA 0.966 5.096 4.120 0.016 0.000 0.316 7 V C 0.288 176.376 176.094 -0.010 0.000 1.125 7 V CA -0.312 61.986 62.300 -0.002 0.000 1.026 7 V CB 1.528 33.350 31.823 -0.002 0.000 1.080 7 V HN 1.325 nan 8.190 nan 0.000 0.444 8 G N 1.098 109.888 108.800 -0.017 0.000 2.417 8 G HA2 0.723 4.692 3.960 0.016 0.000 0.320 8 G HA3 0.723 4.692 3.960 0.016 0.000 0.320 8 G C -1.051 173.840 174.900 -0.015 0.000 1.204 8 G CA -0.667 44.421 45.100 -0.019 0.000 0.923 8 G HN 0.759 nan 8.290 nan 0.000 0.466 9 I N 1.992 122.554 120.570 -0.013 0.000 2.418 9 I HA 0.199 4.378 4.170 0.016 0.000 0.287 9 I C -1.048 175.064 176.117 -0.009 0.000 1.008 9 I CA -0.795 60.501 61.300 -0.007 0.000 1.104 9 I CB 2.316 40.314 38.000 -0.004 0.000 1.264 9 I HN 0.341 nan 8.210 nan 0.000 0.438 10 D N 8.030 128.430 120.400 -0.000 0.000 2.411 10 D HA 0.221 4.870 4.640 0.016 0.000 0.225 10 D C -0.621 175.684 176.300 0.009 0.000 1.156 10 D CA -0.131 53.868 54.000 -0.002 0.000 0.874 10 D CB 0.878 41.685 40.800 0.012 0.000 1.034 10 D HN 0.394 nan 8.370 nan 0.000 0.502 11 L N 4.240 125.461 121.223 -0.004 0.000 2.312 11 L HA 0.428 4.778 4.340 0.016 0.000 0.287 11 L C 0.961 177.840 176.870 0.015 0.000 1.091 11 L CA -0.495 54.352 54.840 0.011 0.000 0.846 11 L CB 0.695 42.760 42.059 0.010 0.000 1.219 11 L HN 0.413 nan 8.230 nan 0.000 0.439 12 G N 0.763 109.593 108.800 0.050 0.000 2.502 12 G HA2 0.298 4.268 3.960 0.016 0.000 0.305 12 G HA3 0.298 4.268 3.960 0.016 0.000 0.305 12 G C 1.045 175.997 174.900 0.087 0.000 1.190 12 G CA 0.207 45.350 45.100 0.071 0.000 0.933 12 G HN 0.639 nan 8.290 nan 0.000 0.503 13 T N -2.990 111.628 114.554 0.107 0.000 2.821 13 T HA -0.152 4.207 4.350 0.016 0.000 0.267 13 T C 1.990 176.776 174.700 0.143 0.000 1.046 13 T CA 2.375 64.553 62.100 0.131 0.000 1.139 13 T CB -0.399 68.561 68.868 0.154 0.000 0.871 13 T HN 0.704 nan 8.240 nan 0.000 0.454 14 T N -3.146 111.506 114.554 0.163 0.000 2.955 14 T HA 0.363 4.722 4.350 0.016 0.000 0.251 14 T C -0.119 174.549 174.700 -0.054 0.000 1.002 14 T CA -0.528 61.652 62.100 0.133 0.000 0.970 14 T CB -0.033 68.949 68.868 0.190 0.000 1.091 14 T HN 0.431 nan 8.240 nan 0.000 0.495 15 Y N 0.760 121.132 120.300 0.119 0.000 2.524 15 Y HA 0.706 5.266 4.550 0.016 0.000 0.347 15 Y C -0.206 175.726 175.900 0.054 0.000 1.005 15 Y CA -0.995 57.154 58.100 0.081 0.000 1.025 15 Y CB 2.651 41.142 38.460 0.051 0.000 1.275 15 Y HN 0.008 nan 8.280 nan 0.000 0.460 16 S N 0.764 116.582 115.700 0.196 0.000 2.600 16 S HA 0.727 5.207 4.470 0.016 0.000 0.300 16 S C -1.488 173.172 174.600 0.100 0.000 1.087 16 S CA -0.644 57.624 58.200 0.112 0.000 0.965 16 S CB 1.983 65.221 63.200 0.063 0.000 1.089 16 S HN 0.724 nan 8.310 nan 0.000 0.496 17 C N 1.888 121.223 119.300 0.058 0.000 2.783 17 C HA 0.851 5.320 4.460 0.016 0.000 0.312 17 C C -0.973 174.025 174.990 0.012 0.000 1.182 17 C CA -0.290 58.749 59.018 0.035 0.000 1.432 17 C CB 0.806 28.567 27.740 0.034 0.000 1.933 17 C HN 0.729 nan 8.230 nan 0.000 0.473 18 V N 5.096 125.006 119.914 -0.007 0.000 2.638 18 V HA 0.951 5.081 4.120 0.016 0.000 0.306 18 V C 0.084 176.147 176.094 -0.051 0.000 1.052 18 V CA 0.748 63.035 62.300 -0.021 0.000 0.885 18 V CB 1.681 33.494 31.823 -0.017 0.000 0.999 18 V HN 1.282 nan 8.190 nan 0.000 0.424 19 G N 3.558 112.327 108.800 -0.052 0.000 2.569 19 G HA2 0.731 4.700 3.960 0.016 0.000 0.300 19 G HA3 0.731 4.700 3.960 0.016 0.000 0.300 19 G C -1.729 173.127 174.900 -0.074 0.000 1.269 19 G CA -0.596 44.451 45.100 -0.089 0.000 0.959 19 G HN 1.171 nan 8.290 nan 0.000 0.478 20 V N 0.327 120.186 119.914 -0.092 0.000 2.888 20 V HA 0.695 4.825 4.120 0.016 0.000 0.309 20 V C -1.736 174.334 176.094 -0.039 0.000 1.114 20 V CA -1.008 61.267 62.300 -0.042 0.000 0.940 20 V CB 1.893 33.703 31.823 -0.022 0.000 1.021 20 V HN 0.697 nan 8.190 nan 0.000 0.426 21 F N 6.864 126.723 119.950 -0.151 0.000 2.350 21 F HA 0.634 5.172 4.527 0.018 0.000 0.365 21 F C 0.112 175.811 175.800 -0.167 0.000 1.122 21 F CA -0.091 57.810 58.000 -0.165 0.000 1.139 21 F CB 0.838 39.755 39.000 -0.138 0.000 1.220 21 F HN 0.639 nan 8.300 nan 0.000 0.499 22 Q N 4.902 124.297 119.800 -0.675 0.000 2.347 22 Q HA 0.369 4.719 4.340 0.016 0.000 0.271 22 Q C -0.841 174.665 176.000 -0.823 0.000 1.064 22 Q CA -0.959 54.385 55.803 -0.764 0.000 0.800 22 Q CB 1.627 29.906 28.738 -0.764 0.000 1.304 22 Q HN 0.693 nan 8.270 nan 0.000 0.438 23 H N 1.291 120.169 119.070 -0.320 0.000 2.756 23 H HA -0.203 4.363 4.556 0.017 0.000 0.315 23 H C 1.000 176.126 175.328 -0.335 0.000 1.210 23 H CA 1.230 57.133 56.048 -0.241 0.000 1.150 23 H CB -1.928 27.738 29.762 -0.161 0.000 1.463 23 H HN 1.389 nan 8.280 nan 0.000 0.427 24 G N -1.073 107.439 108.800 -0.480 0.000 2.175 24 G HA2 -0.347 3.623 3.960 0.016 0.000 0.265 24 G HA3 -0.347 3.623 3.960 0.016 0.000 0.265 24 G C 0.354 174.915 174.900 -0.566 0.000 0.979 24 G CA 1.156 46.019 45.100 -0.396 0.000 0.663 24 G HN 0.515 nan 8.290 nan 0.000 0.533 25 K N -0.649 119.238 120.400 -0.855 0.000 2.400 25 K HA 0.742 5.072 4.320 0.016 0.000 0.246 25 K C -0.224 176.087 176.600 -0.483 0.000 0.995 25 K CA -0.836 55.197 56.287 -0.422 0.000 0.840 25 K CB 2.260 34.659 32.500 -0.168 0.000 1.293 25 K HN 0.082 nan 8.250 nan 0.000 0.445 26 V N 1.677 121.477 119.914 -0.190 0.000 2.427 26 V HA 0.283 4.413 4.120 0.016 0.000 0.286 26 V C -0.354 175.592 176.094 -0.247 0.000 1.034 26 V CA -0.574 61.569 62.300 -0.262 0.000 0.893 26 V CB 1.529 32.894 31.823 -0.763 0.000 0.982 26 V HN 0.639 nan 8.190 nan 0.000 0.452 27 E N 4.583 124.658 120.200 -0.209 0.000 2.191 27 E HA 0.428 4.788 4.350 0.016 0.000 0.263 27 E C -1.061 175.404 176.600 -0.224 0.000 0.881 27 E CA -0.545 55.740 56.400 -0.193 0.000 0.757 27 E CB 1.109 30.701 29.700 -0.180 0.000 1.147 27 E HN 0.415 nan 8.360 nan 0.000 0.414 28 I N 6.163 126.624 120.570 -0.181 0.000 2.379 28 I HA 0.197 4.377 4.170 0.016 0.000 0.290 28 I C 0.357 176.333 176.117 -0.235 0.000 1.063 28 I CA -0.369 60.840 61.300 -0.151 0.000 1.351 28 I CB 0.125 38.085 38.000 -0.066 0.000 1.410 28 I HN 0.631 nan 8.210 nan 0.000 0.505 29 I N 5.809 126.216 120.570 -0.272 0.000 2.517 29 I HA 0.144 4.323 4.170 0.016 0.000 0.285 29 I C 1.001 177.007 176.117 -0.185 0.000 1.106 29 I CA -0.159 60.925 61.300 -0.360 0.000 1.402 29 I CB 0.698 38.521 38.000 -0.295 0.000 1.399 29 I HN 0.613 nan 8.210 nan 0.000 0.535 30 A N 6.123 128.844 122.820 -0.165 0.000 2.407 30 A HA 0.319 4.649 4.320 0.016 0.000 0.248 30 A C 0.129 177.701 177.584 -0.021 0.000 1.082 30 A CA -0.569 51.430 52.037 -0.063 0.000 0.785 30 A CB 0.188 19.168 19.000 -0.034 0.000 1.020 30 A HN 0.855 nan 8.150 nan 0.000 0.489 31 N N 0.654 119.352 118.700 -0.003 0.000 2.405 31 N HA 0.119 4.869 4.740 0.016 0.000 0.269 31 N C 0.562 176.082 175.510 0.018 0.000 1.249 31 N CA -0.111 52.946 53.050 0.011 0.000 0.974 31 N CB 0.194 38.688 38.487 0.011 0.000 1.204 31 N HN 0.616 nan 8.380 nan 0.000 0.565 32 D N -1.219 119.192 120.400 0.018 0.000 2.280 32 D HA -0.270 4.380 4.640 0.016 0.000 0.206 32 D C 0.440 176.747 176.300 0.011 0.000 0.988 32 D CA 1.480 55.489 54.000 0.016 0.000 0.886 32 D CB -0.229 40.576 40.800 0.009 0.000 0.914 32 D HN 0.696 nan 8.370 nan 0.000 0.473 33 Q N -0.615 119.189 119.800 0.008 0.000 2.247 33 Q HA 0.296 4.646 4.340 0.016 0.000 0.204 33 Q C 0.973 176.976 176.000 0.006 0.000 0.872 33 Q CA 0.319 56.125 55.803 0.005 0.000 0.951 33 Q CB 0.993 29.731 28.738 0.000 0.000 1.099 33 Q HN 0.506 nan 8.270 nan 0.000 0.501 34 G N 1.721 110.526 108.800 0.009 0.000 2.159 34 G HA2 -0.205 3.765 3.960 0.016 0.000 0.256 34 G HA3 -0.205 3.765 3.960 0.016 0.000 0.256 34 G C -0.109 174.790 174.900 -0.001 0.000 0.977 34 G CA -0.209 44.895 45.100 0.006 0.000 0.652 34 G HN 0.266 nan 8.290 nan 0.000 0.531 35 N N 0.121 118.823 118.700 0.002 0.000 2.455 35 N HA 0.361 5.111 4.740 0.016 0.000 0.280 35 N C 1.222 176.729 175.510 -0.005 0.000 1.055 35 N CA -0.433 52.618 53.050 0.001 0.000 0.961 35 N CB 0.887 39.386 38.487 0.020 0.000 1.121 35 N HN 0.293 nan 8.380 nan 0.000 0.476 36 R N -0.182 120.307 120.500 -0.018 0.000 2.323 36 R HA 0.012 4.362 4.340 0.016 0.000 0.198 36 R C 0.343 176.638 176.300 -0.009 0.000 0.988 36 R CA 0.505 56.589 56.100 -0.027 0.000 1.041 36 R CB 0.028 30.307 30.300 -0.036 0.000 0.926 36 R HN 0.640 nan 8.270 nan 0.000 0.476 37 T N -2.643 111.919 114.554 0.014 0.000 2.909 37 T HA 0.397 4.756 4.350 0.016 0.000 0.299 37 T C -0.402 174.398 174.700 0.166 0.000 1.073 37 T CA -0.701 61.441 62.100 0.070 0.000 0.999 37 T CB 2.816 71.695 68.868 0.018 0.000 1.098 37 T HN -0.231 nan 8.240 nan 0.000 0.477 38 T N 4.141 118.818 114.554 0.205 0.000 2.841 38 T HA 0.601 4.961 4.350 0.016 0.000 0.283 38 T C -2.812 171.959 174.700 0.118 0.000 1.000 38 T CA -1.330 60.864 62.100 0.157 0.000 0.977 38 T CB 1.622 70.527 68.868 0.061 0.000 0.979 38 T HN 0.453 nan 8.240 nan 0.000 0.446 39 P HA 0.173 nan 4.420 nan 0.000 0.268 39 P C -0.268 177.002 177.300 -0.049 0.000 1.204 39 P CA -0.198 62.654 63.100 -0.414 0.000 0.768 39 P CB 0.344 31.696 31.700 -0.580 0.000 0.842 40 S N 2.295 118.025 115.700 0.050 0.000 3.811 40 S HA 0.174 4.653 4.470 0.016 0.000 0.205 40 S C -0.417 174.253 174.600 0.116 0.000 1.445 40 S CA 0.101 58.346 58.200 0.073 0.000 1.097 40 S CB -1.208 62.014 63.200 0.037 0.000 1.350 40 S HN 0.313 nan 8.310 nan 0.000 0.471 41 Y N 0.093 120.319 120.300 -0.123 0.000 2.429 41 Y HA 0.590 5.150 4.550 0.016 0.000 0.342 41 Y C 0.009 175.809 175.900 -0.167 0.000 1.004 41 Y CA -1.300 56.741 58.100 -0.100 0.000 1.075 41 Y CB 1.412 39.819 38.460 -0.089 0.000 1.214 41 Y HN -0.033 nan 8.280 nan 0.000 0.455 42 V N 2.711 122.556 119.914 -0.116 0.000 2.577 42 V HA 0.831 4.961 4.120 0.016 0.000 0.303 42 V C -0.578 175.299 176.094 -0.362 0.000 1.042 42 V CA -0.958 61.157 62.300 -0.309 0.000 0.872 42 V CB 1.473 33.034 31.823 -0.438 0.000 0.998 42 V HN 0.868 nan 8.190 nan 0.000 0.423 43 A N 4.564 127.134 122.820 -0.417 0.000 2.350 43 A HA 0.958 5.287 4.320 0.016 0.000 0.324 43 A C -1.283 175.960 177.584 -0.569 0.000 1.118 43 A CA -0.384 51.474 52.037 -0.299 0.000 0.783 43 A CB 0.997 19.944 19.000 -0.089 0.000 1.236 43 A HN 0.619 nan 8.150 nan 0.000 0.457 44 F N 1.233 121.114 119.950 -0.115 0.000 2.449 44 F HA 0.565 5.101 4.527 0.016 0.000 0.342 44 F C 1.019 176.889 175.800 0.116 0.000 1.127 44 F CA -0.091 57.872 58.000 -0.062 0.000 0.975 44 F CB 2.450 41.356 39.000 -0.157 0.000 1.146 44 F HN 0.700 nan 8.300 nan 0.000 0.444 45 T N -2.548 112.198 114.554 0.320 0.000 2.905 45 T HA 0.222 4.581 4.350 0.016 0.000 0.283 45 T C 0.867 175.706 174.700 0.231 0.000 1.031 45 T CA -0.568 61.665 62.100 0.221 0.000 1.002 45 T CB 1.435 70.379 68.868 0.126 0.000 1.200 45 T HN 0.578 nan 8.240 nan 0.000 0.560 46 D N 0.008 120.488 120.400 0.134 0.000 2.263 46 D HA -0.140 4.510 4.640 0.016 0.000 0.208 46 D C 1.593 177.918 176.300 0.040 0.000 0.971 46 D CA 1.960 56.008 54.000 0.080 0.000 0.867 46 D CB -0.534 40.299 40.800 0.055 0.000 0.929 46 D HN 0.737 nan 8.370 nan 0.000 0.492 47 T N -3.146 111.444 114.554 0.060 0.000 2.987 47 T HA 0.121 4.481 4.350 0.016 0.000 0.248 47 T C 0.802 175.536 174.700 0.056 0.000 0.997 47 T CA -0.052 62.066 62.100 0.031 0.000 1.013 47 T CB 0.577 69.462 68.868 0.028 0.000 1.077 47 T HN 0.479 nan 8.240 nan 0.000 0.483 48 E N 0.103 120.379 120.200 0.127 0.000 2.459 48 E HA 0.563 4.922 4.350 0.016 0.000 0.275 48 E C -1.295 175.441 176.600 0.228 0.000 0.987 48 E CA -1.370 55.127 56.400 0.162 0.000 0.828 48 E CB 1.723 31.465 29.700 0.070 0.000 1.428 48 E HN 0.139 nan 8.360 nan 0.000 0.457 49 R N 1.281 121.842 120.500 0.102 0.000 2.387 49 R HA 0.473 4.822 4.340 0.016 0.000 0.314 49 R C -1.166 175.010 176.300 -0.206 0.000 0.958 49 R CA -0.539 55.438 56.100 -0.205 0.000 0.846 49 R CB 0.882 30.992 30.300 -0.317 0.000 1.147 49 R HN 0.539 nan 8.270 nan 0.000 0.447 50 L N 5.851 126.916 121.223 -0.263 0.000 2.331 50 L HA 0.609 4.959 4.340 0.016 0.000 0.275 50 L C -0.382 176.363 176.870 -0.207 0.000 1.022 50 L CA -0.980 53.756 54.840 -0.173 0.000 0.812 50 L CB 1.954 43.946 42.059 -0.111 0.000 1.257 50 L HN 0.569 nan 8.230 nan 0.000 0.435 51 I N 1.205 121.691 120.570 -0.140 0.000 2.619 51 I HA 0.662 4.841 4.170 0.016 0.000 0.292 51 I C 0.507 176.580 176.117 -0.072 0.000 1.100 51 I CA -0.360 60.866 61.300 -0.123 0.000 1.043 51 I CB 1.907 39.832 38.000 -0.125 0.000 1.239 51 I HN 0.825 nan 8.210 nan 0.000 0.420 52 G N 4.737 113.507 108.800 -0.050 0.000 2.496 52 G HA2 -0.231 3.738 3.960 0.016 0.000 0.243 52 G HA3 -0.231 3.738 3.960 0.016 0.000 0.243 52 G C 0.368 175.216 174.900 -0.087 0.000 1.176 52 G CA 0.263 45.334 45.100 -0.050 0.000 0.940 52 G HN 0.555 nan 8.290 nan 0.000 0.573 53 D N 0.708 121.065 120.400 -0.072 0.000 2.116 53 D HA -0.060 4.589 4.640 0.016 0.000 0.193 53 D C 2.845 179.093 176.300 -0.087 0.000 0.998 53 D CA 2.388 56.337 54.000 -0.085 0.000 0.836 53 D CB -0.678 40.098 40.800 -0.040 0.000 0.951 53 D HN 0.850 nan 8.370 nan 0.000 0.449 54 A N 1.000 123.782 122.820 -0.062 0.000 1.978 54 A HA -0.096 4.234 4.320 0.016 0.000 0.220 54 A C 2.302 179.851 177.584 -0.058 0.000 1.170 54 A CA 2.255 54.260 52.037 -0.053 0.000 0.636 54 A CB -0.490 18.483 19.000 -0.044 0.000 0.810 54 A HN 0.268 nan 8.150 nan 0.000 0.448 55 A N -0.261 122.519 122.820 -0.066 0.000 1.872 55 A HA -0.079 4.251 4.320 0.016 0.000 0.214 55 A C 2.101 179.661 177.584 -0.039 0.000 1.187 55 A CA 1.880 53.896 52.037 -0.035 0.000 0.614 55 A CB -0.432 18.565 19.000 -0.004 0.000 0.826 55 A HN 0.514 nan 8.150 nan 0.000 0.442 56 K N 0.035 120.318 120.400 -0.196 0.000 2.097 56 K HA -0.168 4.162 4.320 0.016 0.000 0.206 56 K C 1.530 178.020 176.600 -0.184 0.000 1.049 56 K CA 1.643 57.691 56.287 -0.400 0.000 0.933 56 K CB -0.192 31.865 32.500 -0.739 0.000 0.717 56 K HN 0.418 nan 8.250 nan 0.000 0.442 57 N N 1.067 119.694 118.700 -0.121 0.000 2.272 57 N HA -0.178 4.572 4.740 0.016 0.000 0.185 57 N C 1.051 176.544 175.510 -0.028 0.000 1.014 57 N CA 1.347 54.357 53.050 -0.066 0.000 0.870 57 N CB -0.058 38.400 38.487 -0.047 0.000 0.975 57 N HN 0.521 nan 8.380 nan 0.000 0.433 58 Q N -0.509 119.285 119.800 -0.010 0.000 2.198 58 Q HA 0.256 4.606 4.340 0.016 0.000 0.209 58 Q C 1.337 177.370 176.000 0.054 0.000 0.848 58 Q CA -0.063 55.753 55.803 0.021 0.000 0.974 58 Q CB -0.071 28.682 28.738 0.024 0.000 1.115 58 Q HN -0.027 nan 8.270 nan 0.000 0.494 59 V N 0.677 120.629 119.914 0.063 0.000 2.332 59 V HA -0.274 3.856 4.120 0.016 0.000 0.248 59 V C 2.115 178.277 176.094 0.114 0.000 1.055 59 V CA 2.274 64.651 62.300 0.128 0.000 1.038 59 V CB -0.663 31.260 31.823 0.167 0.000 0.651 59 V HN 0.586 nan 8.190 nan 0.000 0.450 60 A N -0.694 122.171 122.820 0.075 0.000 2.019 60 A HA -0.197 4.132 4.320 0.016 0.000 0.219 60 A C 2.063 179.688 177.584 0.069 0.000 1.164 60 A CA 2.298 54.376 52.037 0.069 0.000 0.644 60 A CB -0.479 18.548 19.000 0.045 0.000 0.805 60 A HN 0.646 nan 8.150 nan 0.000 0.449 61 M N -1.830 117.810 119.600 0.066 0.000 2.510 61 M HA 0.133 4.622 4.480 0.016 0.000 0.256 61 M C 0.771 177.117 176.300 0.078 0.000 1.132 61 M CA 0.652 55.990 55.300 0.063 0.000 1.105 61 M CB 0.312 32.942 32.600 0.050 0.000 1.375 61 M HN 0.374 nan 8.290 nan 0.000 0.477 62 N N -0.175 118.584 118.700 0.098 0.000 2.620 62 N HA 0.151 4.900 4.740 0.016 0.000 0.277 62 N C -2.215 173.385 175.510 0.150 0.000 1.726 62 N CA -1.234 51.885 53.050 0.114 0.000 0.840 62 N CB 0.531 39.082 38.487 0.107 0.000 1.379 62 N HN -0.156 nan 8.380 nan 0.000 0.506 63 P HA -0.198 nan 4.420 nan 0.000 0.215 63 P C 1.148 178.593 177.300 0.243 0.000 1.157 63 P CA 1.769 64.997 63.100 0.213 0.000 0.874 63 P CB -0.187 31.623 31.700 0.183 0.000 0.790 64 T N -4.045 110.624 114.554 0.193 0.000 3.007 64 T HA -0.012 4.347 4.350 0.016 0.000 0.270 64 T C 1.254 176.080 174.700 0.211 0.000 1.107 64 T CA 0.809 63.029 62.100 0.199 0.000 1.118 64 T CB -0.754 68.200 68.868 0.143 0.000 0.889 64 T HN 0.065 nan 8.240 nan 0.000 0.506 65 N N 0.765 119.580 118.700 0.192 0.000 2.235 65 N HA 0.137 4.886 4.740 0.016 0.000 0.231 65 N C -0.743 174.879 175.510 0.186 0.000 1.177 65 N CA -0.039 53.122 53.050 0.185 0.000 0.874 65 N CB 1.300 39.905 38.487 0.197 0.000 1.097 65 N HN 0.321 nan 8.380 nan 0.000 0.518 66 T N 1.169 115.820 114.554 0.162 0.000 2.842 66 T HA 0.359 4.718 4.350 0.016 0.000 0.308 66 T C 0.255 174.934 174.700 -0.035 0.000 1.041 66 T CA -0.346 61.825 62.100 0.118 0.000 0.964 66 T CB 1.981 70.990 68.868 0.235 0.000 0.972 66 T HN -0.252 nan 8.240 nan 0.000 0.460 67 V N 5.599 125.308 119.914 -0.341 0.000 2.567 67 V HA 0.776 4.906 4.120 0.016 0.000 0.289 67 V C -0.246 175.428 176.094 -0.701 0.000 1.049 67 V CA -0.586 61.153 62.300 -0.937 0.000 0.969 67 V CB 0.421 31.665 31.823 -0.965 0.000 0.995 67 V HN 0.859 nan 8.190 nan 0.000 0.471 68 F N 0.114 119.584 119.950 -0.801 0.000 2.745 68 F HA 0.694 5.230 4.527 0.016 0.000 0.316 68 F C -0.040 175.485 175.800 -0.458 0.000 1.155 68 F CA -1.381 56.166 58.000 -0.754 0.000 0.937 68 F CB 0.973 39.140 39.000 -1.388 0.000 1.361 68 F HN 0.404 nan 8.300 nan 0.000 0.472 69 D N -0.287 120.083 120.400 -0.049 0.000 3.012 69 D HA -0.188 4.462 4.640 0.016 0.000 0.222 69 D C 1.292 177.510 176.300 -0.137 0.000 1.167 69 D CA 1.066 55.079 54.000 0.022 0.000 0.854 69 D CB -1.177 39.727 40.800 0.173 0.000 1.107 69 D HN 0.946 nan 8.370 nan 0.000 0.421 70 A N 0.244 122.945 122.820 -0.198 0.000 2.019 70 A HA -0.192 4.138 4.320 0.016 0.000 0.219 70 A C 2.036 179.615 177.584 -0.009 0.000 1.164 70 A CA 1.958 53.896 52.037 -0.165 0.000 0.644 70 A CB -0.263 18.639 19.000 -0.163 0.000 0.805 70 A HN 0.322 nan 8.150 nan 0.000 0.449 71 K N -0.265 120.170 120.400 0.059 0.000 2.360 71 K HA -0.100 4.230 4.320 0.016 0.000 0.201 71 K C 1.885 178.626 176.600 0.234 0.000 1.046 71 K CA 1.093 57.480 56.287 0.166 0.000 0.945 71 K CB -0.122 32.481 32.500 0.171 0.000 0.750 71 K HN 0.467 nan 8.250 nan 0.000 0.464 72 R N -0.293 120.334 120.500 0.212 0.000 2.246 72 R HA 0.095 4.445 4.340 0.016 0.000 0.199 72 R C 1.694 178.133 176.300 0.233 0.000 0.984 72 R CA 0.461 56.730 56.100 0.283 0.000 1.015 72 R CB 0.226 30.787 30.300 0.436 0.000 0.930 72 R HN 0.210 nan 8.270 nan 0.000 0.475 73 L N -0.049 121.267 121.223 0.156 0.000 2.575 73 L HA 0.250 4.600 4.340 0.016 0.000 0.228 73 L C 0.964 177.867 176.870 0.054 0.000 1.075 73 L CA -0.280 54.632 54.840 0.119 0.000 0.867 73 L CB 0.406 42.520 42.059 0.092 0.000 1.097 73 L HN 0.101 nan 8.230 nan 0.000 0.485 74 I N 1.669 122.257 120.570 0.030 0.000 2.741 74 I HA -0.021 4.159 4.170 0.016 0.000 0.288 74 I C 1.289 177.360 176.117 -0.076 0.000 1.192 74 I CA 1.118 62.419 61.300 0.002 0.000 1.426 74 I CB 0.429 38.447 38.000 0.030 0.000 1.367 74 I HN 0.443 nan 8.210 nan 0.000 0.563 75 G N 5.967 114.744 108.800 -0.038 0.000 2.155 75 G HA2 -0.285 3.684 3.960 0.016 0.000 0.257 75 G HA3 -0.285 3.684 3.960 0.016 0.000 0.257 75 G C 0.301 175.165 174.900 -0.061 0.000 0.983 75 G CA 0.011 45.071 45.100 -0.067 0.000 0.676 75 G HN 0.655 nan 8.290 nan 0.000 0.528 76 R N -0.516 119.971 120.500 -0.021 0.000 2.720 76 R HA 0.648 4.998 4.340 0.016 0.000 0.272 76 R C 0.335 176.664 176.300 0.049 0.000 0.991 76 R CA -1.064 55.036 56.100 -0.001 0.000 1.010 76 R CB 0.897 31.199 30.300 0.004 0.000 1.141 76 R HN 0.042 nan 8.270 nan 0.000 0.494 77 R N 1.047 121.577 120.500 0.050 0.000 2.500 77 R HA 0.079 4.429 4.340 0.016 0.000 0.275 77 R C 1.008 177.380 176.300 0.120 0.000 1.051 77 R CA -0.196 55.960 56.100 0.094 0.000 1.088 77 R CB 0.318 30.662 30.300 0.073 0.000 1.063 77 R HN 0.590 nan 8.270 nan 0.000 0.511 78 F N 1.807 121.776 119.950 0.033 0.000 2.095 78 F HA -0.210 4.327 4.527 0.016 0.000 0.298 78 F C 1.266 177.078 175.800 0.021 0.000 1.104 78 F CA 1.849 59.868 58.000 0.032 0.000 1.232 78 F CB 0.176 39.191 39.000 0.024 0.000 0.987 78 F HN 0.490 nan 8.300 nan 0.000 0.475 79 D N 0.410 120.873 120.400 0.105 0.000 2.378 79 D HA -0.113 4.537 4.640 0.016 0.000 0.227 79 D C 0.339 176.604 176.300 -0.058 0.000 1.012 79 D CA 0.450 54.451 54.000 0.001 0.000 0.905 79 D CB -0.784 40.065 40.800 0.082 0.000 0.895 79 D HN 0.373 nan 8.370 nan 0.000 0.532 80 D N 0.449 120.814 120.400 -0.060 0.000 2.472 80 D HA 0.016 4.665 4.640 0.016 0.000 0.237 80 D C 1.171 177.418 176.300 -0.088 0.000 1.141 80 D CA -0.037 53.933 54.000 -0.049 0.000 0.875 80 D CB 1.424 42.208 40.800 -0.026 0.000 1.192 80 D HN -0.003 nan 8.370 nan 0.000 0.450 81 A N 3.669 126.451 122.820 -0.063 0.000 1.933 81 A HA -0.127 4.202 4.320 0.016 0.000 0.218 81 A C 2.338 179.870 177.584 -0.088 0.000 1.175 81 A CA 1.333 53.324 52.037 -0.077 0.000 0.628 81 A CB -0.444 18.525 19.000 -0.051 0.000 0.814 81 A HN 0.530 nan 8.150 nan 0.000 0.444 82 V N -0.440 119.445 119.914 -0.049 0.000 2.307 82 V HA -0.226 3.904 4.120 0.016 0.000 0.245 82 V C 2.545 178.599 176.094 -0.068 0.000 1.045 82 V CA 1.898 64.186 62.300 -0.021 0.000 1.024 82 V CB -0.965 30.891 31.823 0.054 0.000 0.651 82 V HN 0.368 nan 8.190 nan 0.000 0.449 83 V N -0.326 119.545 119.914 -0.072 0.000 2.220 83 V HA -0.295 3.835 4.120 0.016 0.000 0.246 83 V C 2.659 178.601 176.094 -0.253 0.000 1.049 83 V CA 2.039 64.279 62.300 -0.101 0.000 1.003 83 V CB -0.836 30.901 31.823 -0.144 0.000 0.634 83 V HN 0.487 nan 8.190 nan 0.000 0.444 84 Q N -0.217 119.395 119.800 -0.313 0.000 2.133 84 Q HA -0.241 4.109 4.340 0.016 0.000 0.208 84 Q C 2.538 178.347 176.000 -0.319 0.000 0.991 84 Q CA 2.348 57.953 55.803 -0.330 0.000 0.867 84 Q CB -0.917 27.664 28.738 -0.262 0.000 0.911 84 Q HN 0.650 nan 8.270 nan 0.000 0.417 85 S N 0.235 115.756 115.700 -0.298 0.000 2.371 85 S HA -0.110 4.369 4.470 0.016 0.000 0.224 85 S C 1.289 175.528 174.600 -0.601 0.000 1.029 85 S CA 1.042 59.027 58.200 -0.358 0.000 0.978 85 S CB 0.036 63.092 63.200 -0.241 0.000 0.833 85 S HN 0.235 nan 8.310 nan 0.000 0.466 86 D N 2.035 122.083 120.400 -0.586 0.000 2.144 86 D HA -0.079 4.571 4.640 0.016 0.000 0.200 86 D C 2.081 177.482 176.300 -1.498 0.000 0.978 86 D CA 1.415 54.846 54.000 -0.948 0.000 0.833 86 D CB -0.498 39.823 40.800 -0.799 0.000 0.961 86 D HN 0.683 nan 8.370 nan 0.000 0.470 87 M N -0.175 118.799 119.600 -1.044 0.000 2.346 87 M HA -0.079 4.411 4.480 0.016 0.000 0.263 87 M C 1.364 177.348 176.300 -0.525 0.000 1.064 87 M CA 1.422 56.343 55.300 -0.631 0.000 1.083 87 M CB -0.422 32.092 32.600 -0.143 0.000 1.399 87 M HN -0.187 nan 8.290 nan 0.000 0.435 88 K N -0.067 119.942 120.400 -0.651 0.000 2.362 88 K HA -0.075 4.255 4.320 0.016 0.000 0.200 88 K C 0.832 177.227 176.600 -0.342 0.000 1.046 88 K CA 0.861 56.865 56.287 -0.472 0.000 0.952 88 K CB -0.184 32.013 32.500 -0.505 0.000 0.753 88 K HN 0.613 nan 8.250 nan 0.000 0.466 89 H N -1.574 117.248 119.070 -0.414 0.000 2.594 89 H HA 0.110 4.676 4.556 0.016 0.000 0.279 89 H C -0.154 175.034 175.328 -0.232 0.000 1.042 89 H CA -0.192 55.670 56.048 -0.310 0.000 1.177 89 H CB 0.036 29.610 29.762 -0.315 0.000 1.524 89 H HN 0.082 nan 8.280 nan 0.000 0.537 90 W N 1.264 122.446 121.300 -0.195 0.000 2.570 90 W HA 0.298 4.967 4.660 0.015 0.000 0.337 90 W C -1.726 174.543 176.519 -0.417 0.000 1.067 90 W CA -2.575 54.471 57.345 -0.499 0.000 1.229 90 W CB 0.867 29.562 29.460 -1.276 0.000 1.355 90 W HN -0.036 nan 8.180 nan 0.000 0.555 91 P HA -0.049 nan 4.420 nan 0.000 0.224 91 P C -0.007 177.326 177.300 0.056 0.000 1.157 91 P CA 0.931 64.075 63.100 0.073 0.000 0.799 91 P CB 0.121 31.960 31.700 0.232 0.000 0.809 92 F N -1.755 118.245 119.950 0.082 0.000 2.377 92 F HA 0.546 5.082 4.527 0.016 0.000 0.328 92 F C 0.310 176.140 175.800 0.050 0.000 1.094 92 F CA -1.812 56.198 58.000 0.018 0.000 1.093 92 F CB 0.037 38.980 39.000 -0.095 0.000 1.214 92 F HN -0.378 nan 8.300 nan 0.000 0.518 93 M N 2.720 122.465 119.600 0.241 0.000 2.185 93 M HA 0.438 4.927 4.480 0.016 0.000 0.357 93 M C -0.968 175.470 176.300 0.230 0.000 1.260 93 M CA -0.640 54.761 55.300 0.169 0.000 1.124 93 M CB 1.451 34.117 32.600 0.110 0.000 1.600 93 M HN 0.463 nan 8.290 nan 0.000 0.467 94 V N 4.535 124.585 119.914 0.226 0.000 2.459 94 V HA 0.592 4.722 4.120 0.016 0.000 0.295 94 V C -0.068 176.198 176.094 0.286 0.000 1.029 94 V CA -0.740 61.724 62.300 0.273 0.000 0.874 94 V CB 1.644 33.675 31.823 0.347 0.000 0.985 94 V HN 0.743 nan 8.190 nan 0.000 0.438 95 V N 1.877 121.901 119.914 0.183 0.000 3.113 95 V HA 0.729 4.859 4.120 0.016 0.000 0.316 95 V C -0.529 175.417 176.094 -0.248 0.000 1.125 95 V CA -1.039 61.261 62.300 -0.000 0.000 1.026 95 V CB 2.220 33.989 31.823 -0.090 0.000 1.080 95 V HN 0.755 nan 8.190 nan 0.000 0.444 96 N N 1.424 119.681 118.700 -0.739 0.000 2.425 96 N HA 0.355 5.104 4.740 0.016 0.000 0.268 96 N C -1.276 173.986 175.510 -0.412 0.000 0.991 96 N CA -0.185 52.292 53.050 -0.955 0.000 0.931 96 N CB 1.348 38.860 38.487 -1.625 0.000 1.130 96 N HN 0.925 nan 8.380 nan 0.000 0.493 97 D N 3.422 123.683 120.400 -0.232 0.000 2.432 97 D HA 0.324 4.974 4.640 0.016 0.000 0.265 97 D C -0.573 175.707 176.300 -0.035 0.000 1.160 97 D CA -0.269 53.657 54.000 -0.124 0.000 0.911 97 D CB 0.240 40.970 40.800 -0.116 0.000 1.052 97 D HN 0.782 nan 8.370 nan 0.000 0.508 98 A N 2.531 125.318 122.820 -0.055 0.000 2.800 98 A HA 0.002 4.332 4.320 0.016 0.000 0.292 98 A C 1.468 179.062 177.584 0.018 0.000 1.474 98 A CA 1.471 53.500 52.037 -0.012 0.000 0.744 98 A CB -2.028 16.981 19.000 0.016 0.000 1.044 98 A HN 1.498 nan 8.150 nan 0.000 0.489 99 G N -1.899 106.906 108.800 0.009 0.000 2.184 99 G HA2 -0.294 3.676 3.960 0.016 0.000 0.264 99 G HA3 -0.294 3.676 3.960 0.016 0.000 0.264 99 G C 0.191 175.180 174.900 0.148 0.000 0.975 99 G CA 0.973 46.125 45.100 0.087 0.000 0.642 99 G HN 1.309 nan 8.290 nan 0.000 0.536 100 R N 1.136 121.712 120.500 0.126 0.000 2.445 100 R HA 0.474 4.824 4.340 0.016 0.000 0.308 100 R C -2.533 173.876 176.300 0.181 0.000 0.961 100 R CA -1.805 54.405 56.100 0.183 0.000 0.862 100 R CB 2.348 32.786 30.300 0.230 0.000 1.144 100 R HN 0.159 nan 8.270 nan 0.000 0.447 101 P HA 0.213 nan 4.420 nan 0.000 0.277 101 P C -1.211 176.131 177.300 0.069 0.000 1.240 101 P CA -0.387 62.876 63.100 0.273 0.000 0.798 101 P CB 1.324 33.225 31.700 0.336 0.000 0.979 102 K N 0.556 120.948 120.400 -0.013 0.000 2.502 102 K HA 0.444 4.774 4.320 0.016 0.000 0.257 102 K C -0.634 175.941 176.600 -0.042 0.000 0.938 102 K CA -1.141 55.050 56.287 -0.160 0.000 0.819 102 K CB 2.531 34.794 32.500 -0.395 0.000 1.333 102 K HN 0.292 nan 8.250 nan 0.000 0.434 103 V N -0.742 119.145 119.914 -0.046 0.000 2.567 103 V HA 0.411 4.541 4.120 0.016 0.000 0.289 103 V C -0.447 175.629 176.094 -0.030 0.000 1.049 103 V CA -0.568 61.726 62.300 -0.010 0.000 0.969 103 V CB 1.368 33.094 31.823 -0.162 0.000 0.995 103 V HN 0.846 nan 8.190 nan 0.000 0.471 104 Q N 3.092 122.895 119.800 0.004 0.000 2.316 104 Q HA 0.761 5.111 4.340 0.016 0.000 0.264 104 Q C -0.904 175.081 176.000 -0.024 0.000 0.987 104 Q CA -0.608 55.174 55.803 -0.035 0.000 0.852 104 Q CB 2.050 30.774 28.738 -0.023 0.000 1.287 104 Q HN 1.194 nan 8.270 nan 0.000 0.448 105 V N -1.691 118.175 119.914 -0.080 0.000 3.182 105 V HA 0.910 5.040 4.120 0.016 0.000 0.308 105 V C -1.002 175.080 176.094 -0.020 0.000 1.240 105 V CA -0.582 61.678 62.300 -0.067 0.000 1.063 105 V CB 1.192 32.880 31.823 -0.225 0.000 1.076 105 V HN 0.803 nan 8.190 nan 0.000 0.446 106 E N 0.393 120.626 120.200 0.055 0.000 2.134 106 E HA 0.664 5.024 4.350 0.016 0.000 0.278 106 E C -1.536 175.199 176.600 0.226 0.000 0.959 106 E CA -0.699 55.765 56.400 0.106 0.000 0.783 106 E CB 1.587 31.347 29.700 0.100 0.000 1.095 106 E HN 1.476 nan 8.360 nan 0.000 0.399 107 Y N 1.717 122.056 120.300 0.064 0.000 2.331 107 Y HA 0.402 4.962 4.550 0.017 0.000 0.326 107 Y C 0.123 176.096 175.900 0.122 0.000 1.020 107 Y CA -1.751 56.443 58.100 0.157 0.000 1.136 107 Y CB 1.214 39.801 38.460 0.212 0.000 1.157 107 Y HN 0.766 nan 8.280 nan 0.000 0.444 108 K N 4.690 125.065 120.400 -0.042 0.000 3.096 108 K HA -0.197 4.133 4.320 0.016 0.000 0.266 108 K C 0.849 177.404 176.600 -0.075 0.000 1.043 108 K CA 1.014 57.192 56.287 -0.182 0.000 0.758 108 K CB -1.539 30.680 32.500 -0.469 0.000 1.260 108 K HN 1.454 nan 8.250 nan 0.000 0.481 109 G N -2.317 106.484 108.800 0.003 0.000 2.162 109 G HA2 -0.311 3.658 3.960 0.016 0.000 0.260 109 G HA3 -0.311 3.658 3.960 0.016 0.000 0.260 109 G C -0.071 174.833 174.900 0.007 0.000 0.976 109 G CA 1.080 46.185 45.100 0.008 0.000 0.655 109 G HN 0.890 nan 8.290 nan 0.000 0.533 110 E N -0.716 119.492 120.200 0.013 0.000 2.369 110 E HA 0.807 5.167 4.350 0.016 0.000 0.270 110 E C -0.184 176.435 176.600 0.033 0.000 0.909 110 E CA 0.036 56.443 56.400 0.010 0.000 0.775 110 E CB 0.977 30.671 29.700 -0.011 0.000 1.270 110 E HN 0.677 nan 8.360 nan 0.000 0.445 111 T N 3.287 117.844 114.554 0.005 0.000 2.749 111 T HA 0.507 4.867 4.350 0.016 0.000 0.295 111 T C -0.397 174.274 174.700 -0.048 0.000 0.936 111 T CA -0.526 61.567 62.100 -0.011 0.000 1.060 111 T CB 0.162 69.016 68.868 -0.024 0.000 0.904 111 T HN 0.316 nan 8.240 nan 0.000 0.500 112 K N 2.111 122.470 120.400 -0.069 0.000 2.385 112 K HA 0.666 4.996 4.320 0.016 0.000 0.248 112 K C -0.422 175.995 176.600 -0.306 0.000 0.955 112 K CA -0.793 55.372 56.287 -0.203 0.000 0.816 112 K CB 2.327 34.744 32.500 -0.138 0.000 1.250 112 K HN 0.699 nan 8.250 nan 0.000 0.434 113 S N 0.692 116.077 115.700 -0.526 0.000 2.542 113 S HA 0.840 5.319 4.470 0.016 0.000 0.293 113 S C -0.892 173.258 174.600 -0.750 0.000 1.089 113 S CA -0.742 57.200 58.200 -0.428 0.000 0.961 113 S CB 0.824 63.831 63.200 -0.323 0.000 1.062 113 S HN 0.327 nan 8.310 nan 0.000 0.483 114 F N 0.227 120.004 119.950 -0.289 0.000 2.578 114 F HA 0.519 5.055 4.527 0.016 0.000 0.311 114 F C -0.655 175.010 175.800 -0.225 0.000 1.094 114 F CA -1.125 56.753 58.000 -0.202 0.000 0.923 114 F CB 1.082 40.004 39.000 -0.131 0.000 1.230 114 F HN 0.585 nan 8.300 nan 0.000 0.450 115 Y N 2.220 122.590 120.300 0.115 0.000 2.326 115 Y HA 0.219 4.779 4.550 0.016 0.000 0.333 115 Y C -1.411 174.520 175.900 0.053 0.000 1.240 115 Y CA -1.393 56.743 58.100 0.060 0.000 1.365 115 Y CB 0.195 38.676 38.460 0.035 0.000 1.289 115 Y HN 0.387 nan 8.280 nan 0.000 0.548 116 P HA -0.249 nan 4.420 nan 0.000 0.216 116 P C 1.172 178.512 177.300 0.066 0.000 1.154 116 P CA 2.126 65.265 63.100 0.066 0.000 0.865 116 P CB 0.218 31.955 31.700 0.063 0.000 0.789 117 E N 0.252 120.513 120.200 0.102 0.000 2.274 117 E HA -0.179 4.180 4.350 0.016 0.000 0.194 117 E C 1.551 178.196 176.600 0.074 0.000 0.996 117 E CA 1.146 57.586 56.400 0.067 0.000 0.840 117 E CB -0.841 28.887 29.700 0.046 0.000 0.772 117 E HN 0.388 nan 8.360 nan 0.000 0.491 118 E N 1.057 121.336 120.200 0.132 0.000 2.046 118 E HA -0.084 4.276 4.350 0.016 0.000 0.190 118 E C 2.376 179.012 176.600 0.060 0.000 0.982 118 E CA 1.237 57.724 56.400 0.145 0.000 0.800 118 E CB -0.011 29.868 29.700 0.298 0.000 0.756 118 E HN 0.080 nan 8.360 nan 0.000 0.449 119 V N 1.385 121.310 119.914 0.019 0.000 2.287 119 V HA -0.261 3.869 4.120 0.016 0.000 0.248 119 V C 2.282 178.328 176.094 -0.079 0.000 1.053 119 V CA 2.003 64.246 62.300 -0.095 0.000 1.027 119 V CB -0.484 31.244 31.823 -0.158 0.000 0.646 119 V HN 0.193 nan 8.190 nan 0.000 0.447 120 S N 0.605 116.282 115.700 -0.038 0.000 2.423 120 S HA -0.168 4.311 4.470 0.016 0.000 0.231 120 S C 2.202 176.793 174.600 -0.014 0.000 1.014 120 S CA 1.487 59.673 58.200 -0.024 0.000 0.965 120 S CB -0.343 62.861 63.200 0.006 0.000 0.785 120 S HN 0.837 nan 8.310 nan 0.000 0.495 121 S N 1.826 117.524 115.700 -0.002 0.000 2.402 121 S HA -0.016 4.464 4.470 0.016 0.000 0.229 121 S C 1.829 176.419 174.600 -0.016 0.000 1.021 121 S CA 0.840 59.041 58.200 0.002 0.000 0.974 121 S CB -0.506 62.706 63.200 0.021 0.000 0.800 121 S HN 0.419 nan 8.310 nan 0.000 0.484 122 M N 0.980 120.555 119.600 -0.041 0.000 2.175 122 M HA -0.019 4.471 4.480 0.016 0.000 0.264 122 M C 2.201 178.458 176.300 -0.071 0.000 1.063 122 M CA 1.205 56.461 55.300 -0.074 0.000 1.119 122 M CB -0.537 31.976 32.600 -0.144 0.000 1.377 122 M HN 0.243 nan 8.290 nan 0.000 0.415 123 V N 0.546 120.422 119.914 -0.064 0.000 2.453 123 V HA -0.209 3.921 4.120 0.016 0.000 0.247 123 V C 2.221 178.301 176.094 -0.023 0.000 1.048 123 V CA 1.394 63.667 62.300 -0.045 0.000 1.049 123 V CB -0.571 31.230 31.823 -0.036 0.000 0.672 123 V HN 0.456 nan 8.190 nan 0.000 0.457 124 L N -0.315 120.898 121.223 -0.016 0.000 2.141 124 L HA -0.151 4.198 4.340 0.016 0.000 0.209 124 L C 2.611 179.477 176.870 -0.007 0.000 1.094 124 L CA 1.681 56.517 54.840 -0.006 0.000 0.763 124 L CB -0.892 41.167 42.059 -0.000 0.000 0.908 124 L HN 0.340 nan 8.230 nan 0.000 0.437 125 T N -0.633 113.914 114.554 -0.013 0.000 2.746 125 T HA -0.222 4.137 4.350 0.016 0.000 0.267 125 T C 1.905 176.599 174.700 -0.011 0.000 1.039 125 T CA 1.526 63.620 62.100 -0.010 0.000 1.142 125 T CB -0.074 68.786 68.868 -0.014 0.000 0.866 125 T HN 0.109 nan 8.240 nan 0.000 0.444 126 K N 1.121 121.509 120.400 -0.019 0.000 2.026 126 K HA 0.002 4.332 4.320 0.016 0.000 0.208 126 K C 2.107 178.705 176.600 -0.004 0.000 1.048 126 K CA 1.306 57.584 56.287 -0.016 0.000 0.929 126 K CB -0.337 32.148 32.500 -0.026 0.000 0.713 126 K HN 0.132 nan 8.250 nan 0.000 0.439 127 M N 0.968 120.567 119.600 -0.002 0.000 2.159 127 M HA -0.090 4.400 4.480 0.016 0.000 0.263 127 M C 2.084 178.388 176.300 0.006 0.000 1.063 127 M CA 1.603 56.905 55.300 0.003 0.000 1.110 127 M CB -0.975 31.627 32.600 0.004 0.000 1.374 127 M HN 0.234 nan 8.290 nan 0.000 0.411 128 K N 0.942 121.345 120.400 0.005 0.000 2.026 128 K HA -0.164 4.166 4.320 0.016 0.000 0.208 128 K C 1.739 178.347 176.600 0.014 0.000 1.048 128 K CA 1.547 57.839 56.287 0.009 0.000 0.929 128 K CB 0.020 32.523 32.500 0.006 0.000 0.713 128 K HN 0.387 nan 8.250 nan 0.000 0.439 129 E N 0.471 120.677 120.200 0.010 0.000 2.150 129 E HA -0.150 4.209 4.350 0.016 0.000 0.193 129 E C 2.057 178.671 176.600 0.024 0.000 0.985 129 E CA 0.974 57.382 56.400 0.014 0.000 0.814 129 E CB -0.050 29.654 29.700 0.006 0.000 0.752 129 E HN 0.376 nan 8.360 nan 0.000 0.466 130 I N 1.002 121.586 120.570 0.023 0.000 2.315 130 I HA -0.246 3.933 4.170 0.016 0.000 0.248 130 I C 2.441 178.593 176.117 0.059 0.000 1.117 130 I CA 0.830 62.149 61.300 0.032 0.000 1.404 130 I CB -0.136 37.873 38.000 0.016 0.000 1.071 130 I HN 0.094 nan 8.210 nan 0.000 0.419 131 A N 0.268 123.118 122.820 0.051 0.000 1.929 131 A HA -0.170 4.159 4.320 0.016 0.000 0.216 131 A C 2.144 179.795 177.584 0.111 0.000 1.176 131 A CA 1.278 53.363 52.037 0.081 0.000 0.628 131 A CB -0.431 18.597 19.000 0.046 0.000 0.816 131 A HN 0.417 nan 8.150 nan 0.000 0.444 132 E N -0.014 120.225 120.200 0.065 0.000 2.106 132 E HA -0.065 4.295 4.350 0.016 0.000 0.192 132 E C 2.255 178.880 176.600 0.042 0.000 0.984 132 E CA 0.827 57.254 56.400 0.044 0.000 0.806 132 E CB -0.271 29.444 29.700 0.025 0.000 0.750 132 E HN 0.606 nan 8.360 nan 0.000 0.458 133 A N 0.883 123.736 122.820 0.056 0.000 1.933 133 A HA -0.211 4.119 4.320 0.016 0.000 0.218 133 A C 2.033 179.656 177.584 0.065 0.000 1.175 133 A CA 1.321 53.388 52.037 0.049 0.000 0.628 133 A CB -0.643 18.389 19.000 0.054 0.000 0.814 133 A HN 0.399 nan 8.150 nan 0.000 0.444 134 Y N 0.221 120.517 120.300 -0.007 0.000 2.184 134 Y HA -0.004 4.556 4.550 0.016 0.000 0.290 134 Y C 1.823 177.719 175.900 -0.007 0.000 1.129 134 Y CA 1.676 59.771 58.100 -0.008 0.000 1.144 134 Y CB -0.165 38.289 38.460 -0.011 0.000 0.995 134 Y HN 0.175 nan 8.280 nan 0.000 0.513 135 L N -0.655 120.540 121.223 -0.046 0.000 2.341 135 L HA 0.125 4.475 4.340 0.016 0.000 0.214 135 L C 1.878 178.681 176.870 -0.112 0.000 1.115 135 L CA 0.820 55.587 54.840 -0.122 0.000 0.820 135 L CB -0.762 41.309 42.059 0.019 0.000 0.944 135 L HN 0.503 nan 8.230 nan 0.000 0.452 136 G N 0.853 109.611 108.800 -0.070 0.000 2.168 136 G HA2 -0.287 3.683 3.960 0.016 0.000 0.257 136 G HA3 -0.287 3.683 3.960 0.016 0.000 0.257 136 G C 0.199 175.079 174.900 -0.033 0.000 0.997 136 G CA 0.474 45.542 45.100 -0.054 0.000 0.708 136 G HN 0.395 nan 8.290 nan 0.000 0.520 137 K N -0.563 119.825 120.400 -0.020 0.000 2.480 137 K HA 0.546 4.876 4.320 0.016 0.000 0.258 137 K C -0.053 176.547 176.600 0.001 0.000 0.990 137 K CA -0.761 55.520 56.287 -0.010 0.000 0.857 137 K CB 1.489 33.982 32.500 -0.012 0.000 1.384 137 K HN 0.047 nan 8.250 nan 0.000 0.446 138 T N 1.029 115.584 114.554 0.001 0.000 2.900 138 T HA 0.195 4.555 4.350 0.016 0.000 0.307 138 T C -0.312 174.393 174.700 0.008 0.000 1.065 138 T CA -0.264 61.839 62.100 0.005 0.000 1.105 138 T CB 0.603 69.473 68.868 0.003 0.000 0.979 138 T HN 0.151 nan 8.240 nan 0.000 0.544 139 V N 2.052 121.972 119.914 0.010 0.000 2.577 139 V HA 0.525 4.655 4.120 0.016 0.000 0.303 139 V C 0.646 176.745 176.094 0.008 0.000 1.042 139 V CA -0.463 61.843 62.300 0.011 0.000 0.872 139 V CB 1.876 33.708 31.823 0.015 0.000 0.998 139 V HN 1.100 nan 8.190 nan 0.000 0.423 140 T N 2.446 117.003 114.554 0.006 0.000 3.028 140 T HA 0.218 4.578 4.350 0.016 0.000 0.262 140 T C 0.413 175.115 174.700 0.004 0.000 0.916 140 T CA 0.042 62.145 62.100 0.005 0.000 0.873 140 T CB 0.101 68.972 68.868 0.005 0.000 1.232 140 T HN 0.528 nan 8.240 nan 0.000 0.529 141 N N 1.877 120.579 118.700 0.004 0.000 2.443 141 N HA 0.748 5.497 4.740 0.016 0.000 0.295 141 N C -0.912 174.599 175.510 0.000 0.000 1.076 141 N CA -0.118 52.933 53.050 0.002 0.000 0.919 141 N CB 1.846 40.334 38.487 0.002 0.000 1.176 141 N HN 0.486 nan 8.380 nan 0.000 0.487 142 A N 0.749 123.567 122.820 -0.002 0.000 2.599 142 A HA 0.452 4.782 4.320 0.016 0.000 0.294 142 A C -1.431 176.147 177.584 -0.010 0.000 1.055 142 A CA -0.589 51.444 52.037 -0.005 0.000 0.683 142 A CB 0.880 19.878 19.000 -0.003 0.000 1.278 142 A HN 0.298 nan 8.150 nan 0.000 0.412 143 V N 1.533 121.438 119.914 -0.016 0.000 2.398 143 V HA 0.552 4.682 4.120 0.016 0.000 0.286 143 V C -0.311 175.769 176.094 -0.023 0.000 1.026 143 V CA -0.413 61.873 62.300 -0.023 0.000 0.868 143 V CB 1.448 33.252 31.823 -0.033 0.000 0.982 143 V HN 0.729 nan 8.190 nan 0.000 0.443 144 V N 4.425 124.326 119.914 -0.022 0.000 2.513 144 V HA 0.559 4.688 4.120 0.016 0.000 0.299 144 V C 0.373 176.443 176.094 -0.039 0.000 1.035 144 V CA -0.494 61.793 62.300 -0.022 0.000 0.889 144 V CB 2.329 34.147 31.823 -0.008 0.000 0.988 144 V HN 1.004 nan 8.190 nan 0.000 0.440 145 T N 1.917 116.439 114.554 -0.054 0.000 2.934 145 T HA 0.853 5.213 4.350 0.016 0.000 0.283 145 T C -0.349 174.270 174.700 -0.135 0.000 1.005 145 T CA -0.562 61.484 62.100 -0.091 0.000 1.041 145 T CB 1.818 70.629 68.868 -0.094 0.000 1.042 145 T HN 1.002 nan 8.240 nan 0.000 0.505 146 V N -2.626 117.159 119.914 -0.214 0.000 3.181 146 V HA 0.802 4.932 4.120 0.016 0.000 0.308 146 V C -3.340 172.411 176.094 -0.571 0.000 1.214 146 V CA -3.245 58.797 62.300 -0.430 0.000 1.053 146 V CB 1.476 33.122 31.823 -0.296 0.000 1.069 146 V HN 0.711 nan 8.190 nan 0.000 0.441 147 P HA 0.365 nan 4.420 nan 0.000 0.275 147 P C 0.732 177.673 177.300 -0.598 0.000 1.227 147 P CA 0.463 63.050 63.100 -0.855 0.000 0.781 147 P CB 1.235 32.112 31.700 -1.371 0.000 0.906 148 A N 3.460 126.102 122.820 -0.297 0.000 2.042 148 A HA -0.233 4.097 4.320 0.016 0.000 0.222 148 A C 1.478 179.053 177.584 -0.016 0.000 1.167 148 A CA 1.932 53.905 52.037 -0.106 0.000 0.649 148 A CB -1.677 17.317 19.000 -0.011 0.000 0.809 148 A HN 0.770 nan 8.150 nan 0.000 0.457 149 Y N -4.004 116.322 120.300 0.045 0.000 2.466 149 Y HA 0.525 5.083 4.550 0.013 0.000 0.272 149 Y C 0.472 176.519 175.900 0.246 0.000 1.169 149 Y CA -1.578 56.591 58.100 0.114 0.000 1.285 149 Y CB -0.906 37.605 38.460 0.086 0.000 1.078 149 Y HN 0.143 nan 8.280 nan 0.000 0.523 150 F N 3.851 123.632 119.950 -0.282 0.000 2.563 150 F HA 0.021 4.555 4.527 0.013 0.000 0.363 150 F C 0.807 176.590 175.800 -0.028 0.000 1.123 150 F CA -0.770 57.138 58.000 -0.152 0.000 1.307 150 F CB 0.498 39.379 39.000 -0.198 0.000 1.115 150 F HN 0.276 nan 8.300 nan 0.000 0.592 151 N N 1.061 119.797 118.700 0.060 0.000 2.491 151 N HA 0.095 4.845 4.740 0.016 0.000 0.279 151 N C 0.266 175.780 175.510 0.007 0.000 1.236 151 N CA -0.584 52.487 53.050 0.035 0.000 0.982 151 N CB 0.257 38.752 38.487 0.013 0.000 1.194 151 N HN 0.385 nan 8.380 nan 0.000 0.582 152 D N -0.419 119.987 120.400 0.010 0.000 2.126 152 D HA -0.221 4.429 4.640 0.016 0.000 0.190 152 D C 1.558 177.849 176.300 -0.014 0.000 1.001 152 D CA 1.738 55.741 54.000 0.005 0.000 0.841 152 D CB -0.614 40.190 40.800 0.006 0.000 0.949 152 D HN 0.588 nan 8.370 nan 0.000 0.446 153 S N -0.054 115.627 115.700 -0.032 0.000 2.370 153 S HA -0.209 4.270 4.470 0.016 0.000 0.226 153 S C 1.898 176.451 174.600 -0.078 0.000 1.033 153 S CA 1.415 59.588 58.200 -0.046 0.000 1.011 153 S CB -0.089 63.084 63.200 -0.046 0.000 0.852 153 S HN 0.267 nan 8.310 nan 0.000 0.457 154 Q N -0.016 119.693 119.800 -0.152 0.000 2.079 154 Q HA -0.040 4.309 4.340 0.016 0.000 0.200 154 Q C 2.545 178.501 176.000 -0.073 0.000 0.974 154 Q CA 1.297 56.933 55.803 -0.279 0.000 0.840 154 Q CB -0.156 28.117 28.738 -0.775 0.000 0.898 154 Q HN 0.496 nan 8.270 nan 0.000 0.430 155 R N 0.149 120.659 120.500 0.018 0.000 2.075 155 R HA -0.164 4.186 4.340 0.016 0.000 0.232 155 R C 2.290 178.616 176.300 0.044 0.000 1.126 155 R CA 1.333 57.485 56.100 0.088 0.000 0.963 155 R CB -0.075 30.269 30.300 0.074 0.000 0.858 155 R HN 0.129 nan 8.270 nan 0.000 0.435 156 Q N 0.548 120.356 119.800 0.014 0.000 2.123 156 Q HA -0.018 4.332 4.340 0.016 0.000 0.199 156 Q C 1.866 177.868 176.000 0.003 0.000 0.966 156 Q CA 1.828 57.634 55.803 0.005 0.000 0.845 156 Q CB -0.162 28.573 28.738 -0.006 0.000 0.907 156 Q HN 0.315 nan 8.270 nan 0.000 0.439 157 A N -0.768 122.049 122.820 -0.005 0.000 1.972 157 A HA -0.165 4.165 4.320 0.016 0.000 0.219 157 A C 2.234 179.831 177.584 0.021 0.000 1.169 157 A CA 1.932 53.968 52.037 -0.002 0.000 0.635 157 A CB -0.898 18.093 19.000 -0.016 0.000 0.810 157 A HN 0.478 nan 8.150 nan 0.000 0.446 158 T N -0.407 114.175 114.554 0.046 0.000 2.770 158 T HA -0.111 4.249 4.350 0.016 0.000 0.263 158 T C 1.986 176.708 174.700 0.037 0.000 1.039 158 T CA 1.504 63.642 62.100 0.063 0.000 1.142 158 T CB -0.181 68.753 68.868 0.110 0.000 0.868 158 T HN 0.645 nan 8.240 nan 0.000 0.435 159 K N 1.030 121.448 120.400 0.029 0.000 2.044 159 K HA -0.227 4.103 4.320 0.016 0.000 0.210 159 K C 1.714 178.320 176.600 0.010 0.000 1.049 159 K CA 2.052 58.349 56.287 0.016 0.000 0.927 159 K CB -0.238 32.269 32.500 0.012 0.000 0.713 159 K HN 0.141 nan 8.250 nan 0.000 0.443 160 D N 0.383 120.787 120.400 0.006 0.000 2.123 160 D HA -0.151 4.498 4.640 0.016 0.000 0.196 160 D C 1.815 178.119 176.300 0.006 0.000 0.992 160 D CA 1.470 55.469 54.000 -0.000 0.000 0.833 160 D CB -0.299 40.495 40.800 -0.011 0.000 0.954 160 D HN 0.424 nan 8.370 nan 0.000 0.455 161 A N 0.644 123.473 122.820 0.015 0.000 1.902 161 A HA -0.034 4.296 4.320 0.016 0.000 0.217 161 A C 2.402 179.994 177.584 0.014 0.000 1.181 161 A CA 2.136 54.184 52.037 0.019 0.000 0.623 161 A CB -1.149 17.866 19.000 0.024 0.000 0.818 161 A HN 0.307 nan 8.150 nan 0.000 0.443 162 G N -1.054 107.754 108.800 0.013 0.000 2.446 162 G HA2 -0.192 3.778 3.960 0.016 0.000 0.217 162 G HA3 -0.192 3.778 3.960 0.016 0.000 0.217 162 G C 1.594 176.498 174.900 0.007 0.000 1.168 162 G CA 1.720 46.825 45.100 0.009 0.000 0.771 162 G HN 0.428 nan 8.290 nan 0.000 0.551 163 T N 1.390 115.948 114.554 0.006 0.000 2.652 163 T HA -0.101 4.258 4.350 0.016 0.000 0.267 163 T C 2.394 177.098 174.700 0.007 0.000 1.039 163 T CA 1.206 63.309 62.100 0.005 0.000 1.153 163 T CB -0.238 68.631 68.868 0.001 0.000 0.863 163 T HN 0.243 nan 8.240 nan 0.000 0.428 164 I N 1.412 121.988 120.570 0.010 0.000 2.248 164 I HA -0.204 3.975 4.170 0.016 0.000 0.248 164 I C 2.533 178.661 176.117 0.017 0.000 1.107 164 I CA 1.122 62.432 61.300 0.016 0.000 1.373 164 I CB -0.354 37.661 38.000 0.024 0.000 1.055 164 I HN 0.179 nan 8.210 nan 0.000 0.418 165 A N 0.540 123.368 122.820 0.013 0.000 2.255 165 A HA 0.248 4.578 4.320 0.016 0.000 0.206 165 A C 1.752 179.342 177.584 0.009 0.000 1.193 165 A CA 0.722 52.765 52.037 0.010 0.000 0.794 165 A CB -1.062 17.942 19.000 0.006 0.000 0.794 165 A HN 0.619 nan 8.150 nan 0.000 0.481 166 G N -1.160 107.646 108.800 0.010 0.000 2.221 166 G HA2 -0.221 3.748 3.960 0.016 0.000 0.265 166 G HA3 -0.221 3.748 3.960 0.016 0.000 0.265 166 G C -0.069 174.835 174.900 0.006 0.000 1.041 166 G CA 0.529 45.634 45.100 0.008 0.000 0.807 166 G HN 0.482 nan 8.290 nan 0.000 0.502 167 L N -0.456 120.770 121.223 0.006 0.000 2.331 167 L HA 0.516 4.866 4.340 0.016 0.000 0.275 167 L C 0.320 177.192 176.870 0.003 0.000 1.022 167 L CA -1.220 53.623 54.840 0.004 0.000 0.812 167 L CB 1.713 43.774 42.059 0.004 0.000 1.257 167 L HN 0.170 nan 8.230 nan 0.000 0.435 168 N N 1.577 120.278 118.700 0.003 0.000 2.527 168 N HA 0.197 4.947 4.740 0.016 0.000 0.236 168 N C -1.019 174.491 175.510 0.000 0.000 0.999 168 N CA -0.418 52.633 53.050 0.002 0.000 0.935 168 N CB 1.023 39.511 38.487 0.002 0.000 1.132 168 N HN 0.237 nan 8.380 nan 0.000 0.511 169 V N 6.061 125.975 119.914 0.000 0.000 2.381 169 V HA 0.018 4.148 4.120 0.016 0.000 0.257 169 V C 1.836 177.928 176.094 -0.003 0.000 1.057 169 V CA -0.113 62.186 62.300 -0.001 0.000 1.013 169 V CB -0.241 31.583 31.823 0.001 0.000 1.069 169 V HN 0.711 nan 8.190 nan 0.000 0.484 170 L N 3.361 124.581 121.223 -0.006 0.000 2.042 170 L HA -0.010 4.340 4.340 0.016 0.000 0.210 170 L C 1.336 178.201 176.870 -0.008 0.000 1.076 170 L CA 1.517 56.353 54.840 -0.007 0.000 0.749 170 L CB -0.191 41.863 42.059 -0.010 0.000 0.893 170 L HN 0.626 nan 8.230 nan 0.000 0.432 171 R N -1.007 119.486 120.500 -0.012 0.000 2.709 171 R HA 0.355 4.705 4.340 0.016 0.000 0.270 171 R C -1.880 174.409 176.300 -0.018 0.000 1.038 171 R CA -0.728 55.363 56.100 -0.014 0.000 0.872 171 R CB 1.660 31.948 30.300 -0.020 0.000 1.259 171 R HN -0.206 nan 8.270 nan 0.000 0.473 172 I N 5.503 126.063 120.570 -0.016 0.000 2.328 172 I HA 0.347 4.527 4.170 0.016 0.000 0.287 172 I C 0.323 176.418 176.117 -0.036 0.000 1.012 172 I CA -0.573 60.716 61.300 -0.018 0.000 1.195 172 I CB 0.880 38.881 38.000 0.003 0.000 1.350 172 I HN 0.530 nan 8.210 nan 0.000 0.464 173 I N 4.239 124.772 120.570 -0.061 0.000 2.750 173 I HA 0.589 4.769 4.170 0.016 0.000 0.308 173 I C -0.007 176.042 176.117 -0.113 0.000 1.016 173 I CA -0.827 60.419 61.300 -0.089 0.000 1.098 173 I CB 1.696 39.626 38.000 -0.115 0.000 1.279 173 I HN 0.263 nan 8.210 nan 0.000 0.454 174 N N 3.339 121.963 118.700 -0.128 0.000 2.513 174 N HA 0.070 4.820 4.740 0.016 0.000 0.268 174 N C 0.521 175.940 175.510 -0.152 0.000 1.180 174 N CA 0.032 52.997 53.050 -0.143 0.000 0.948 174 N CB 1.337 39.756 38.487 -0.113 0.000 1.083 174 N HN 0.713 nan 8.380 nan 0.000 0.455 175 E N 2.337 122.440 120.200 -0.161 0.000 2.070 175 E HA -0.181 4.179 4.350 0.016 0.000 0.197 175 E C -0.771 175.774 176.600 -0.092 0.000 1.004 175 E CA 1.338 57.663 56.400 -0.126 0.000 0.805 175 E CB -0.517 29.100 29.700 -0.139 0.000 0.744 175 E HN 0.593 nan 8.360 nan 0.000 0.451 176 P HA -0.118 nan 4.420 nan 0.000 0.218 176 P C 1.095 178.360 177.300 -0.059 0.000 1.149 176 P CA 1.375 64.451 63.100 -0.039 0.000 0.817 176 P CB 0.003 31.694 31.700 -0.015 0.000 0.785 177 T N 0.201 114.663 114.554 -0.153 0.000 2.788 177 T HA -0.059 4.301 4.350 0.016 0.000 0.268 177 T C 2.072 176.566 174.700 -0.343 0.000 1.044 177 T CA 1.619 63.485 62.100 -0.389 0.000 1.139 177 T CB -0.727 67.807 68.868 -0.557 0.000 0.867 177 T HN 0.091 nan 8.240 nan 0.000 0.454 178 A N 1.410 124.110 122.820 -0.200 0.000 1.933 178 A HA 0.178 4.508 4.320 0.016 0.000 0.218 178 A C 2.625 180.184 177.584 -0.041 0.000 1.175 178 A CA 1.741 53.707 52.037 -0.119 0.000 0.628 178 A CB -1.013 17.940 19.000 -0.078 0.000 0.814 178 A HN 0.502 nan 8.150 nan 0.000 0.444 179 A N -0.194 122.620 122.820 -0.010 0.000 1.930 179 A HA 0.203 4.533 4.320 0.016 0.000 0.217 179 A C 2.478 180.149 177.584 0.146 0.000 1.175 179 A CA 1.927 54.005 52.037 0.068 0.000 0.627 179 A CB -0.914 18.137 19.000 0.084 0.000 0.815 179 A HN 0.998 nan 8.150 nan 0.000 0.443 180 A N -0.077 122.812 122.820 0.114 0.000 1.898 180 A HA -0.050 4.280 4.320 0.016 0.000 0.216 180 A C 2.092 179.800 177.584 0.206 0.000 1.181 180 A CA 1.463 53.623 52.037 0.206 0.000 0.620 180 A CB -0.579 18.617 19.000 0.327 0.000 0.819 180 A HN 0.478 nan 8.150 nan 0.000 0.442 181 I N -0.159 120.470 120.570 0.098 0.000 2.286 181 I HA -0.276 3.904 4.170 0.016 0.000 0.248 181 I C 2.937 179.091 176.117 0.062 0.000 1.115 181 I CA 0.958 62.308 61.300 0.083 0.000 1.392 181 I CB -0.266 37.718 38.000 -0.026 0.000 1.065 181 I HN 0.355 nan 8.210 nan 0.000 0.418 182 A N 0.097 122.925 122.820 0.012 0.000 1.940 182 A HA -0.244 4.086 4.320 0.016 0.000 0.219 182 A C 2.033 179.429 177.584 -0.314 0.000 1.176 182 A CA 1.658 53.600 52.037 -0.159 0.000 0.631 182 A CB -0.972 17.788 19.000 -0.400 0.000 0.814 182 A HN 0.479 nan 8.150 nan 0.000 0.446 183 Y N -0.922 119.326 120.300 -0.087 0.000 2.546 183 Y HA 0.294 4.853 4.550 0.015 0.000 0.287 183 Y C 1.852 177.750 175.900 -0.004 0.000 1.158 183 Y CA 0.533 58.595 58.100 -0.064 0.000 1.307 183 Y CB 0.032 38.462 38.460 -0.050 0.000 1.036 183 Y HN 0.476 nan 8.280 nan 0.000 0.532 184 G N 0.439 109.314 108.800 0.125 0.000 2.160 184 G HA2 -0.287 3.682 3.960 0.016 0.000 0.244 184 G HA3 -0.287 3.682 3.960 0.016 0.000 0.244 184 G C 0.773 175.742 174.900 0.114 0.000 1.022 184 G CA 0.430 45.595 45.100 0.107 0.000 0.741 184 G HN 0.434 nan 8.290 nan 0.000 0.508 185 L N 0.438 121.750 121.223 0.149 0.000 2.549 185 L HA 0.036 4.386 4.340 0.016 0.000 0.230 185 L C 2.268 179.167 176.870 0.048 0.000 1.162 185 L CA 1.451 56.350 54.840 0.099 0.000 0.834 185 L CB -0.319 41.809 42.059 0.116 0.000 0.947 185 L HN 0.543 nan 8.230 nan 0.000 0.452 186 D N -0.373 120.084 120.400 0.095 0.000 2.339 186 D HA -0.082 4.568 4.640 0.016 0.000 0.217 186 D C 1.206 177.508 176.300 0.003 0.000 1.050 186 D CA 0.271 54.279 54.000 0.014 0.000 0.856 186 D CB 0.213 41.125 40.800 0.187 0.000 0.922 186 D HN 0.305 nan 8.370 nan 0.000 0.518 187 K N 0.055 120.469 120.400 0.022 0.000 2.413 187 K HA 0.163 4.493 4.320 0.016 0.000 0.204 187 K C 1.056 177.657 176.600 0.002 0.000 1.041 187 K CA -0.138 56.157 56.287 0.012 0.000 1.082 187 K CB 1.235 33.750 32.500 0.026 0.000 0.871 187 K HN 0.095 nan 8.250 nan 0.000 0.535 188 K N 1.327 121.723 120.400 -0.007 0.000 2.136 188 K HA 0.311 4.641 4.320 0.016 0.000 0.237 188 K C 0.641 177.223 176.600 -0.030 0.000 1.048 188 K CA -0.081 56.198 56.287 -0.013 0.000 0.880 188 K CB -0.188 32.301 32.500 -0.018 0.000 1.105 188 K HN 0.079 nan 8.250 nan 0.000 0.507 189 V N -2.105 117.791 119.914 -0.029 0.000 3.489 189 V HA 0.770 4.900 4.120 0.016 0.000 0.297 189 V C 1.249 177.309 176.094 -0.058 0.000 1.071 189 V CA 0.142 62.421 62.300 -0.035 0.000 1.074 189 V CB -0.105 31.704 31.823 -0.023 0.000 1.188 189 V HN 2.359 nan 8.190 nan 0.000 0.458 190 G N 0.192 108.960 108.800 -0.054 0.000 2.562 190 G HA2 0.303 4.272 3.960 0.016 0.000 0.250 190 G HA3 0.303 4.272 3.960 0.016 0.000 0.250 190 G C 0.021 174.872 174.900 -0.081 0.000 1.269 190 G CA 0.272 45.330 45.100 -0.070 0.000 0.919 190 G HN 2.304 nan 8.290 nan 0.000 0.574 191 A N -1.285 121.472 122.820 -0.105 0.000 2.985 191 A HA 0.844 5.174 4.320 0.016 0.000 0.248 191 A C 0.575 178.073 177.584 -0.144 0.000 1.195 191 A CA 1.007 52.983 52.037 -0.101 0.000 0.798 191 A CB 0.140 19.098 19.000 -0.070 0.000 1.376 191 A HN 1.988 nan 8.150 nan 0.000 0.574 192 E N 0.665 120.797 120.200 -0.113 0.000 3.437 192 E HA -0.169 4.190 4.350 0.016 0.000 0.262 192 E C -0.374 176.126 176.600 -0.167 0.000 0.837 192 E CA 0.587 56.922 56.400 -0.108 0.000 0.999 192 E CB -0.332 29.338 29.700 -0.050 0.000 0.798 192 E HN 0.369 nan 8.360 nan 0.000 0.535 193 R N 4.234 124.628 120.500 -0.177 0.000 2.407 193 R HA 0.312 4.661 4.340 0.016 0.000 0.303 193 R C -0.413 175.926 176.300 0.065 0.000 0.981 193 R CA -0.655 55.331 56.100 -0.190 0.000 0.905 193 R CB 0.996 31.188 30.300 -0.180 0.000 1.099 193 R HN 0.455 nan 8.270 nan 0.000 0.459 194 N N 1.280 120.228 118.700 0.412 0.000 2.426 194 N HA 0.291 5.040 4.740 0.016 0.000 0.275 194 N C -1.146 174.463 175.510 0.165 0.000 1.019 194 N CA -0.451 52.749 53.050 0.251 0.000 0.941 194 N CB 1.750 40.366 38.487 0.215 0.000 1.123 194 N HN 0.118 nan 8.380 nan 0.000 0.486 195 V N 3.308 123.279 119.914 0.096 0.000 2.656 195 V HA 0.415 4.545 4.120 0.016 0.000 0.307 195 V C -0.472 175.649 176.094 0.045 0.000 1.051 195 V CA -0.789 61.546 62.300 0.058 0.000 0.893 195 V CB 2.027 33.893 31.823 0.072 0.000 0.999 195 V HN 0.500 nan 8.190 nan 0.000 0.426 196 L N 5.510 126.728 121.223 -0.009 0.000 2.341 196 L HA 0.660 5.010 4.340 0.016 0.000 0.278 196 L C -1.156 175.712 176.870 -0.004 0.000 1.005 196 L CA -0.461 54.380 54.840 0.003 0.000 0.818 196 L CB 1.316 43.366 42.059 -0.015 0.000 1.259 196 L HN 0.456 nan 8.230 nan 0.000 0.418 197 I N 5.067 125.657 120.570 0.034 0.000 2.330 197 I HA 0.229 4.409 4.170 0.016 0.000 0.289 197 I C -0.693 175.477 176.117 0.089 0.000 1.001 197 I CA -0.268 61.062 61.300 0.049 0.000 1.193 197 I CB 1.080 39.101 38.000 0.034 0.000 1.345 197 I HN 0.502 nan 8.210 nan 0.000 0.461 198 F N 6.032 125.984 119.950 0.004 0.000 2.334 198 F HA 0.339 4.876 4.527 0.017 0.000 0.367 198 F C 0.125 176.001 175.800 0.126 0.000 1.115 198 F CA -0.389 57.662 58.000 0.085 0.000 1.116 198 F CB 0.514 39.562 39.000 0.081 0.000 1.230 198 F HN 0.374 nan 8.300 nan 0.000 0.484 199 D N 6.784 127.175 120.400 -0.014 0.000 2.472 199 D HA 0.206 4.856 4.640 0.016 0.000 0.234 199 D C -1.516 174.894 176.300 0.182 0.000 1.088 199 D CA -0.285 53.767 54.000 0.086 0.000 0.882 199 D CB 1.003 41.811 40.800 0.014 0.000 1.037 199 D HN 0.465 nan 8.370 nan 0.000 0.520 200 L N 4.034 125.417 121.223 0.265 0.000 2.384 200 L HA 0.742 5.092 4.340 0.016 0.000 0.261 200 L C -0.364 176.623 176.870 0.195 0.000 1.024 200 L CA -0.107 54.895 54.840 0.269 0.000 0.899 200 L CB 1.134 43.352 42.059 0.265 0.000 1.243 200 L HN 0.397 nan 8.230 nan 0.000 0.449 201 G N 0.929 109.822 108.800 0.156 0.000 2.673 201 G HA2 0.488 4.457 3.960 0.016 0.000 0.292 201 G HA3 0.488 4.457 3.960 0.016 0.000 0.292 201 G C 0.293 175.261 174.900 0.114 0.000 1.450 201 G CA -0.008 45.163 45.100 0.119 0.000 0.837 201 G HN 0.977 nan 8.290 nan 0.000 0.505 202 G N -1.062 107.809 108.800 0.119 0.000 2.186 202 G HA2 0.207 4.177 3.960 0.016 0.000 0.266 202 G HA3 0.207 4.177 3.960 0.016 0.000 0.266 202 G C 1.683 176.670 174.900 0.145 0.000 0.982 202 G CA 1.647 46.849 45.100 0.169 0.000 0.670 202 G HN 2.791 nan 8.290 nan 0.000 0.533 203 G N -2.571 106.288 108.800 0.099 0.000 2.184 203 G HA2 0.243 4.212 3.960 0.016 0.000 0.206 203 G HA3 0.243 4.212 3.960 0.016 0.000 0.206 203 G C 0.492 175.429 174.900 0.061 0.000 0.995 203 G CA 1.201 46.345 45.100 0.073 0.000 0.651 203 G HN 2.528 nan 8.290 nan 0.000 0.511 204 T N -1.917 112.692 114.554 0.091 0.000 2.906 204 T HA 0.724 5.084 4.350 0.016 0.000 0.295 204 T C -1.129 173.687 174.700 0.194 0.000 1.061 204 T CA -0.924 61.241 62.100 0.107 0.000 1.000 204 T CB 2.828 71.751 68.868 0.091 0.000 1.103 204 T HN 1.256 nan 8.240 nan 0.000 0.486 205 F N 1.543 121.487 119.950 -0.011 0.000 2.507 205 F HA 0.627 5.166 4.527 0.020 0.000 0.328 205 F C -1.628 174.119 175.800 -0.089 0.000 1.136 205 F CA -1.519 56.442 58.000 -0.064 0.000 0.930 205 F CB 1.414 40.382 39.000 -0.053 0.000 1.166 205 F HN 0.648 nan 8.300 nan 0.000 0.436 206 D N 5.557 125.702 120.400 -0.425 0.000 2.787 206 D HA 0.468 5.117 4.640 0.016 0.000 0.246 206 D C -1.216 174.727 176.300 -0.595 0.000 1.150 206 D CA -0.204 53.518 54.000 -0.465 0.000 0.864 206 D CB 3.060 43.796 40.800 -0.107 0.000 1.481 206 D HN 0.254 nan 8.370 nan 0.000 0.509 207 V N 1.380 120.945 119.914 -0.582 0.000 2.555 207 V HA 0.568 4.698 4.120 0.016 0.000 0.302 207 V C -0.152 175.839 176.094 -0.171 0.000 1.038 207 V CA -0.364 61.700 62.300 -0.393 0.000 0.887 207 V CB 1.937 33.525 31.823 -0.391 0.000 0.991 207 V HN 0.527 nan 8.190 nan 0.000 0.434 208 S N 4.786 120.442 115.700 -0.074 0.000 2.541 208 S HA 0.699 5.179 4.470 0.016 0.000 0.280 208 S C -0.796 173.821 174.600 0.028 0.000 1.112 208 S CA -0.479 57.715 58.200 -0.012 0.000 0.925 208 S CB 1.762 64.963 63.200 0.001 0.000 1.067 208 S HN 0.525 nan 8.310 nan 0.000 0.479 209 I N 3.277 123.876 120.570 0.048 0.000 2.378 209 I HA 0.484 4.663 4.170 0.016 0.000 0.291 209 I C -1.008 175.158 176.117 0.081 0.000 0.992 209 I CA -0.605 60.737 61.300 0.071 0.000 1.154 209 I CB 1.243 39.291 38.000 0.080 0.000 1.315 209 I HN 0.342 nan 8.210 nan 0.000 0.448 210 L N 5.059 126.340 121.223 0.097 0.000 2.354 210 L HA 0.624 4.974 4.340 0.016 0.000 0.264 210 L C -0.483 176.436 176.870 0.081 0.000 1.008 210 L CA -0.668 54.243 54.840 0.119 0.000 0.819 210 L CB 2.347 44.532 42.059 0.210 0.000 1.339 210 L HN 0.431 nan 8.230 nan 0.000 0.420 211 T N 2.731 117.314 114.554 0.048 0.000 2.792 211 T HA 0.623 4.982 4.350 0.016 0.000 0.280 211 T C -0.312 174.310 174.700 -0.130 0.000 0.990 211 T CA -0.247 61.847 62.100 -0.010 0.000 0.960 211 T CB 1.212 70.085 68.868 0.009 0.000 0.939 211 T HN 0.282 nan 8.240 nan 0.000 0.439 212 I N 2.736 123.175 120.570 -0.219 0.000 2.382 212 I HA 0.557 4.737 4.170 0.016 0.000 0.285 212 I C 0.354 176.320 176.117 -0.251 0.000 1.007 212 I CA -0.761 60.291 61.300 -0.413 0.000 1.142 212 I CB 1.214 38.880 38.000 -0.556 0.000 1.289 212 I HN 0.713 nan 8.210 nan 0.000 0.453 213 E N 4.425 124.502 120.200 -0.205 0.000 2.155 213 E HA 0.329 4.688 4.350 0.016 0.000 0.264 213 E C -0.202 176.330 176.600 -0.112 0.000 0.886 213 E CA -0.780 55.544 56.400 -0.127 0.000 0.752 213 E CB 0.862 30.514 29.700 -0.079 0.000 1.133 213 E HN 0.700 nan 8.360 nan 0.000 0.414 214 D N 1.946 122.288 120.400 -0.097 0.000 2.686 214 D HA -0.210 4.440 4.640 0.016 0.000 0.235 214 D C 1.245 177.504 176.300 -0.070 0.000 1.160 214 D CA 2.480 56.439 54.000 -0.068 0.000 0.645 214 D CB -1.455 39.319 40.800 -0.043 0.000 1.039 214 D HN 1.835 nan 8.370 nan 0.000 0.423 215 G N -1.231 107.500 108.800 -0.115 0.000 2.184 215 G HA2 -0.326 3.644 3.960 0.016 0.000 0.264 215 G HA3 -0.326 3.644 3.960 0.016 0.000 0.264 215 G C 0.374 175.216 174.900 -0.097 0.000 0.975 215 G CA 0.359 45.401 45.100 -0.096 0.000 0.642 215 G HN 0.504 nan 8.290 nan 0.000 0.536 216 I N 0.969 121.465 120.570 -0.123 0.000 2.365 216 I HA 0.507 4.686 4.170 0.016 0.000 0.291 216 I C 0.194 176.221 176.117 -0.149 0.000 1.004 216 I CA -0.947 60.331 61.300 -0.037 0.000 1.311 216 I CB 0.524 38.519 38.000 -0.008 0.000 1.401 216 I HN -0.062 nan 8.210 nan 0.000 0.491 217 F N 3.273 123.226 119.950 0.005 0.000 2.404 217 F HA 0.542 5.076 4.527 0.012 0.000 0.339 217 F C 0.830 176.637 175.800 0.012 0.000 1.105 217 F CA -0.312 57.693 58.000 0.009 0.000 1.087 217 F CB 1.330 40.334 39.000 0.007 0.000 1.143 217 F HN 0.580 nan 8.300 nan 0.000 0.491 218 E N 1.557 121.854 120.200 0.162 0.000 2.263 218 E HA 0.636 4.996 4.350 0.016 0.000 0.268 218 E C -1.655 175.014 176.600 0.115 0.000 0.884 218 E CA -0.848 55.618 56.400 0.110 0.000 0.766 218 E CB 1.596 31.331 29.700 0.058 0.000 1.196 218 E HN 0.449 nan 8.360 nan 0.000 0.416 219 V N 4.712 124.687 119.914 0.102 0.000 2.389 219 V HA 0.179 4.309 4.120 0.016 0.000 0.264 219 V C 1.075 177.211 176.094 0.070 0.000 1.049 219 V CA -0.539 61.814 62.300 0.089 0.000 0.932 219 V CB 0.972 32.840 31.823 0.075 0.000 1.011 219 V HN 0.797 nan 8.190 nan 0.000 0.475 220 K N 2.738 123.178 120.400 0.068 0.000 2.186 220 K HA 0.114 4.444 4.320 0.016 0.000 0.202 220 K C 0.708 177.339 176.600 0.051 0.000 1.052 220 K CA 0.843 57.164 56.287 0.057 0.000 0.965 220 K CB 0.336 32.870 32.500 0.058 0.000 0.746 220 K HN 0.834 nan 8.250 nan 0.000 0.457 221 S N -0.607 115.123 115.700 0.051 0.000 2.586 221 S HA 0.310 4.790 4.470 0.016 0.000 0.277 221 S C -0.764 173.854 174.600 0.030 0.000 1.131 221 S CA -0.977 57.247 58.200 0.039 0.000 0.848 221 S CB 1.806 65.027 63.200 0.035 0.000 1.091 221 S HN 0.105 nan 8.310 nan 0.000 0.453 222 T N -1.087 113.478 114.554 0.018 0.000 2.886 222 T HA 0.912 5.272 4.350 0.016 0.000 0.292 222 T C -0.440 174.221 174.700 -0.065 0.000 1.012 222 T CA -0.380 61.717 62.100 -0.004 0.000 0.982 222 T CB 1.286 70.195 68.868 0.069 0.000 1.018 222 T HN 2.018 nan 8.240 nan 0.000 0.451 223 A N 1.331 124.068 122.820 -0.138 0.000 2.572 223 A HA 1.077 5.407 4.320 0.016 0.000 0.295 223 A C 0.046 177.416 177.584 -0.357 0.000 1.072 223 A CA -0.279 51.642 52.037 -0.193 0.000 0.691 223 A CB 1.476 20.393 19.000 -0.138 0.000 1.291 223 A HN 2.056 nan 8.150 nan 0.000 0.404 224 G N -0.116 108.486 108.800 -0.330 0.000 2.323 224 G HA2 0.466 4.436 3.960 0.016 0.000 0.291 224 G HA3 0.466 4.436 3.960 0.016 0.000 0.291 224 G C -2.378 172.436 174.900 -0.143 0.000 1.278 224 G CA -0.097 44.726 45.100 -0.462 0.000 0.860 224 G HN 0.839 nan 8.290 nan 0.000 0.504 225 D N -0.053 120.361 120.400 0.024 0.000 2.481 225 D HA 0.484 5.134 4.640 0.016 0.000 0.246 225 D C 1.584 177.963 176.300 0.133 0.000 1.109 225 D CA 0.247 54.334 54.000 0.146 0.000 0.845 225 D CB 1.718 42.687 40.800 0.282 0.000 1.160 225 D HN 0.516 nan 8.370 nan 0.000 0.534 226 T N 0.725 115.342 114.554 0.104 0.000 3.113 226 T HA -0.044 4.316 4.350 0.016 0.000 0.263 226 T C 0.444 175.112 174.700 -0.052 0.000 1.143 226 T CA 0.829 62.967 62.100 0.064 0.000 1.090 226 T CB -0.222 68.693 68.868 0.079 0.000 0.922 226 T HN 0.393 nan 8.240 nan 0.000 0.521 227 H N 0.013 119.138 119.070 0.092 0.000 2.511 227 H HA 0.656 5.222 4.556 0.016 0.000 0.228 227 H C -1.199 174.159 175.328 0.049 0.000 1.424 227 H CA -0.755 55.339 56.048 0.078 0.000 1.321 227 H CB 0.556 30.351 29.762 0.054 0.000 1.720 227 H HN 0.217 nan 8.280 nan 0.000 0.512 228 L N 0.525 121.819 121.223 0.118 0.000 2.493 228 L HA 0.850 5.200 4.340 0.016 0.000 0.265 228 L C -0.350 176.492 176.870 -0.046 0.000 0.954 228 L CA -0.011 54.852 54.840 0.040 0.000 0.844 228 L CB 1.671 43.793 42.059 0.104 0.000 1.302 228 L HN 0.453 nan 8.230 nan 0.000 0.405 229 G N 1.842 110.482 108.800 -0.267 0.000 2.428 229 G HA2 0.392 4.361 3.960 0.016 0.000 0.305 229 G HA3 0.392 4.361 3.960 0.016 0.000 0.305 229 G C 0.281 174.714 174.900 -0.779 0.000 1.260 229 G CA -0.055 44.836 45.100 -0.348 0.000 0.853 229 G HN 0.948 nan 8.290 nan 0.000 0.480 230 G N -0.381 108.199 108.800 -0.366 0.000 2.475 230 G HA2 -0.119 3.850 3.960 0.016 0.000 0.220 230 G HA3 -0.119 3.850 3.960 0.016 0.000 0.220 230 G C 1.241 176.051 174.900 -0.149 0.000 1.125 230 G CA 1.751 46.739 45.100 -0.186 0.000 0.755 230 G HN 0.659 nan 8.290 nan 0.000 0.565 231 E N 0.399 120.523 120.200 -0.127 0.000 2.153 231 E HA -0.090 4.270 4.350 0.016 0.000 0.194 231 E C 1.930 178.490 176.600 -0.066 0.000 0.988 231 E CA 0.947 57.321 56.400 -0.044 0.000 0.811 231 E CB 0.007 29.699 29.700 -0.013 0.000 0.746 231 E HN 0.434 nan 8.360 nan 0.000 0.466 232 D N 0.113 120.386 120.400 -0.212 0.000 2.149 232 D HA -0.107 4.543 4.640 0.016 0.000 0.201 232 D C 1.678 177.991 176.300 0.021 0.000 0.972 232 D CA 0.843 54.760 54.000 -0.139 0.000 0.835 232 D CB -0.059 40.616 40.800 -0.208 0.000 0.966 232 D HN 0.170 nan 8.370 nan 0.000 0.476 233 F N 1.944 121.945 119.950 0.085 0.000 2.206 233 F HA -0.052 4.485 4.527 0.016 0.000 0.298 233 F C 2.135 178.065 175.800 0.217 0.000 1.090 233 F CA 0.340 58.399 58.000 0.099 0.000 1.323 233 F CB -0.887 38.256 39.000 0.238 0.000 1.028 233 F HN -0.152 nan 8.300 nan 0.000 0.492 234 D N 0.003 120.615 120.400 0.353 0.000 2.117 234 D HA -0.185 4.465 4.640 0.016 0.000 0.197 234 D C 1.969 178.397 176.300 0.213 0.000 0.987 234 D CA 1.181 55.346 54.000 0.275 0.000 0.829 234 D CB -0.665 40.239 40.800 0.173 0.000 0.961 234 D HN 0.212 nan 8.370 nan 0.000 0.460 235 N N 0.494 119.282 118.700 0.147 0.000 2.205 235 N HA -0.139 4.611 4.740 0.016 0.000 0.186 235 N C 1.628 177.204 175.510 0.111 0.000 1.015 235 N CA 0.812 53.925 53.050 0.105 0.000 0.862 235 N CB 0.177 38.699 38.487 0.057 0.000 0.986 235 N HN -0.075 nan 8.380 nan 0.000 0.429 236 R N 0.020 120.592 120.500 0.119 0.000 2.092 236 R HA -0.053 4.297 4.340 0.016 0.000 0.231 236 R C 2.118 178.489 176.300 0.118 0.000 1.119 236 R CA 0.860 57.007 56.100 0.079 0.000 0.970 236 R CB -0.807 29.501 30.300 0.014 0.000 0.864 236 R HN 0.459 nan 8.270 nan 0.000 0.440 237 M N 0.346 120.065 119.600 0.198 0.000 2.132 237 M HA -0.124 4.366 4.480 0.016 0.000 0.263 237 M C 1.935 178.402 176.300 0.278 0.000 1.065 237 M CA 1.339 56.769 55.300 0.216 0.000 1.122 237 M CB 0.098 32.882 32.600 0.307 0.000 1.365 237 M HN -0.123 nan 8.290 nan 0.000 0.411 238 V N 1.245 121.317 119.914 0.264 0.000 2.332 238 V HA -0.330 3.800 4.120 0.016 0.000 0.248 238 V C 1.699 177.906 176.094 0.188 0.000 1.055 238 V CA 2.320 64.773 62.300 0.255 0.000 1.038 238 V CB -1.161 30.757 31.823 0.157 0.000 0.651 238 V HN 0.590 nan 8.190 nan 0.000 0.450 239 N N -0.744 118.034 118.700 0.129 0.000 2.104 239 N HA -0.261 4.489 4.740 0.016 0.000 0.190 239 N C 1.883 177.447 175.510 0.090 0.000 1.024 239 N CA 1.481 54.581 53.050 0.083 0.000 0.853 239 N CB -0.270 38.251 38.487 0.058 0.000 1.008 239 N HN 0.664 nan 8.380 nan 0.000 0.424 240 H N 0.257 119.314 119.070 -0.021 0.000 2.290 240 H HA -0.122 4.444 4.556 0.016 0.000 0.298 240 H C 1.506 176.794 175.328 -0.067 0.000 1.087 240 H CA 1.851 57.828 56.048 -0.119 0.000 1.291 240 H CB -0.288 29.300 29.762 -0.289 0.000 1.369 240 H HN 0.148 nan 8.280 nan 0.000 0.492 241 F N -0.131 119.881 119.950 0.103 0.000 2.325 241 F HA -0.006 4.530 4.527 0.016 0.000 0.299 241 F C 2.488 178.301 175.800 0.022 0.000 1.090 241 F CA 0.736 58.809 58.000 0.122 0.000 1.392 241 F CB -0.397 38.805 39.000 0.336 0.000 1.053 241 F HN 0.219 nan 8.300 nan 0.000 0.521 242 I N -0.395 120.256 120.570 0.135 0.000 2.252 242 I HA -0.304 3.876 4.170 0.016 0.000 0.245 242 I C 2.617 178.756 176.117 0.038 0.000 1.102 242 I CA 1.174 62.476 61.300 0.003 0.000 1.385 242 I CB -0.660 37.320 38.000 -0.034 0.000 1.064 242 I HN 0.093 nan 8.210 nan 0.000 0.414 243 A N 0.336 123.171 122.820 0.025 0.000 1.877 243 A HA -0.286 4.043 4.320 0.016 0.000 0.216 243 A C 2.302 179.907 177.584 0.035 0.000 1.186 243 A CA 2.022 54.067 52.037 0.013 0.000 0.620 243 A CB -0.717 18.274 19.000 -0.016 0.000 0.822 243 A HN 0.509 nan 8.150 nan 0.000 0.443 244 E N -1.478 118.739 120.200 0.029 0.000 2.118 244 E HA -0.226 4.134 4.350 0.016 0.000 0.195 244 E C 1.759 178.484 176.600 0.207 0.000 0.992 244 E CA 1.351 57.811 56.400 0.100 0.000 0.804 244 E CB -0.260 29.533 29.700 0.155 0.000 0.741 244 E HN 0.614 nan 8.360 nan 0.000 0.458 245 F N 1.227 121.202 119.950 0.041 0.000 2.186 245 F HA -0.070 4.467 4.527 0.016 0.000 0.299 245 F C 2.147 177.967 175.800 0.034 0.000 1.090 245 F CA 1.332 59.335 58.000 0.006 0.000 1.307 245 F CB 0.130 38.962 39.000 -0.280 0.000 1.019 245 F HN -0.111 nan 8.300 nan 0.000 0.489 246 K N -0.196 120.336 120.400 0.220 0.000 2.057 246 K HA -0.156 4.174 4.320 0.016 0.000 0.207 246 K C 2.222 178.845 176.600 0.038 0.000 1.049 246 K CA 1.375 57.738 56.287 0.126 0.000 0.931 246 K CB -0.152 32.392 32.500 0.073 0.000 0.714 246 K HN 0.228 nan 8.250 nan 0.000 0.440 247 R N 0.908 121.415 120.500 0.012 0.000 2.073 247 R HA -0.106 4.244 4.340 0.016 0.000 0.234 247 R C 2.188 178.426 176.300 -0.103 0.000 1.134 247 R CA 1.439 57.520 56.100 -0.031 0.000 0.952 247 R CB -0.098 30.189 30.300 -0.022 0.000 0.850 247 R HN 0.157 nan 8.270 nan 0.000 0.433 248 K N -0.709 119.572 120.400 -0.198 0.000 2.103 248 K HA -0.055 4.275 4.320 0.016 0.000 0.204 248 K C 1.474 177.688 176.600 -0.643 0.000 1.052 248 K CA 0.937 56.953 56.287 -0.452 0.000 0.945 248 K CB 0.099 32.221 32.500 -0.629 0.000 0.722 248 K HN 0.394 nan 8.250 nan 0.000 0.443 249 H N -0.327 118.606 119.070 -0.228 0.000 2.893 249 H HA 0.217 4.782 4.556 0.016 0.000 0.270 249 H C -0.151 175.138 175.328 -0.064 0.000 1.095 249 H CA -0.067 55.850 56.048 -0.218 0.000 1.186 249 H CB 0.913 30.377 29.762 -0.496 0.000 1.562 249 H HN -0.057 nan 8.280 nan 0.000 0.536 250 K N 1.289 121.721 120.400 0.053 0.000 3.096 250 K HA -0.168 4.162 4.320 0.016 0.000 0.266 250 K C -0.395 176.289 176.600 0.141 0.000 1.043 250 K CA 0.606 56.939 56.287 0.077 0.000 0.758 250 K CB -1.437 31.091 32.500 0.047 0.000 1.260 250 K HN 0.506 nan 8.250 nan 0.000 0.481 251 K N 0.430 120.968 120.400 0.230 0.000 2.427 251 K HA 0.243 4.573 4.320 0.016 0.000 0.252 251 K C -0.890 175.826 176.600 0.193 0.000 0.931 251 K CA -0.914 55.549 56.287 0.293 0.000 0.793 251 K CB 1.855 34.666 32.500 0.518 0.000 1.211 251 K HN -0.058 nan 8.250 nan 0.000 0.426 252 D N 3.388 123.798 120.400 0.017 0.000 2.373 252 D HA 0.155 4.805 4.640 0.016 0.000 0.227 252 D C 0.697 176.676 176.300 -0.535 0.000 1.091 252 D CA -0.603 53.304 54.000 -0.155 0.000 0.840 252 D CB 0.803 41.561 40.800 -0.070 0.000 1.060 252 D HN 0.590 nan 8.370 nan 0.000 0.502 253 I N 1.305 121.401 120.570 -0.791 0.000 3.728 253 I HA 0.040 4.220 4.170 0.016 0.000 0.307 253 I C 1.522 177.317 176.117 -0.538 0.000 1.276 253 I CA 0.071 60.660 61.300 -1.185 0.000 1.285 253 I CB -0.027 37.265 38.000 -1.181 0.000 1.038 253 I HN 0.228 nan 8.210 nan 0.000 0.445 254 S N 0.877 116.379 115.700 -0.330 0.000 2.440 254 S HA -0.130 4.350 4.470 0.016 0.000 0.238 254 S C 1.596 176.130 174.600 -0.109 0.000 1.010 254 S CA 1.138 59.232 58.200 -0.176 0.000 0.972 254 S CB -0.429 62.702 63.200 -0.114 0.000 0.774 254 S HN 0.557 nan 8.310 nan 0.000 0.501 255 E N 1.394 121.539 120.200 -0.092 0.000 2.474 255 E HA 0.188 4.548 4.350 0.016 0.000 0.195 255 E C -0.007 176.597 176.600 0.007 0.000 1.039 255 E CA -0.065 56.320 56.400 -0.025 0.000 0.881 255 E CB -0.186 29.516 29.700 0.003 0.000 0.970 255 E HN 0.573 nan 8.360 nan 0.000 0.486 256 N N 1.695 120.397 118.700 0.003 0.000 2.462 256 N HA 0.044 4.794 4.740 0.016 0.000 0.242 256 N C 0.648 176.163 175.510 0.010 0.000 1.010 256 N CA 0.021 53.107 53.050 0.059 0.000 0.939 256 N CB 0.674 39.278 38.487 0.194 0.000 1.127 256 N HN -0.099 nan 8.380 nan 0.000 0.509 257 K N 2.508 122.917 120.400 0.015 0.000 2.103 257 K HA -0.108 4.222 4.320 0.016 0.000 0.207 257 K C 1.621 178.226 176.600 0.007 0.000 1.048 257 K CA 1.266 57.558 56.287 0.008 0.000 0.930 257 K CB 0.259 32.770 32.500 0.019 0.000 0.716 257 K HN 0.487 nan 8.250 nan 0.000 0.444 258 R N 0.346 120.855 120.500 0.016 0.000 2.075 258 R HA -0.053 4.297 4.340 0.016 0.000 0.232 258 R C 2.428 178.731 176.300 0.004 0.000 1.126 258 R CA 1.144 57.253 56.100 0.014 0.000 0.963 258 R CB -0.325 29.987 30.300 0.020 0.000 0.858 258 R HN 0.179 nan 8.270 nan 0.000 0.435 259 A N 0.758 123.580 122.820 0.003 0.000 1.902 259 A HA -0.116 4.213 4.320 0.016 0.000 0.217 259 A C 2.346 179.884 177.584 -0.076 0.000 1.181 259 A CA 1.387 53.402 52.037 -0.036 0.000 0.623 259 A CB -0.554 18.418 19.000 -0.047 0.000 0.818 259 A HN 0.110 nan 8.150 nan 0.000 0.443 260 V N 0.156 120.026 119.914 -0.074 0.000 2.343 260 V HA -0.267 3.863 4.120 0.016 0.000 0.247 260 V C 2.659 178.741 176.094 -0.020 0.000 1.051 260 V CA 2.328 64.591 62.300 -0.063 0.000 1.036 260 V CB -0.847 30.945 31.823 -0.051 0.000 0.654 260 V HN 0.704 nan 8.190 nan 0.000 0.451 261 R N 0.170 120.666 120.500 -0.007 0.000 2.073 261 R HA -0.174 4.175 4.340 0.016 0.000 0.234 261 R C 2.531 178.836 176.300 0.008 0.000 1.134 261 R CA 1.735 57.839 56.100 0.007 0.000 0.952 261 R CB -0.234 30.073 30.300 0.011 0.000 0.850 261 R HN 0.406 nan 8.270 nan 0.000 0.433 262 R N 0.180 120.681 120.500 0.003 0.000 2.105 262 R HA -0.156 4.194 4.340 0.016 0.000 0.239 262 R C 2.344 178.650 176.300 0.010 0.000 1.135 262 R CA 1.443 57.548 56.100 0.007 0.000 0.967 262 R CB -0.471 29.834 30.300 0.010 0.000 0.861 262 R HN 0.218 nan 8.270 nan 0.000 0.442 263 L N 1.097 122.321 121.223 0.001 0.000 2.027 263 L HA -0.146 4.203 4.340 0.016 0.000 0.206 263 L C 2.374 179.274 176.870 0.051 0.000 1.074 263 L CA 1.754 56.605 54.840 0.018 0.000 0.745 263 L CB -0.472 41.584 42.059 -0.005 0.000 0.898 263 L HN -0.003 nan 8.230 nan 0.000 0.433 264 R N -1.315 119.215 120.500 0.050 0.000 2.105 264 R HA -0.162 4.188 4.340 0.016 0.000 0.239 264 R C 1.985 178.320 176.300 0.058 0.000 1.135 264 R CA 2.008 58.149 56.100 0.068 0.000 0.967 264 R CB -0.368 29.964 30.300 0.053 0.000 0.861 264 R HN 0.442 nan 8.270 nan 0.000 0.442 265 T N 0.367 114.942 114.554 0.035 0.000 2.821 265 T HA -0.064 4.295 4.350 0.016 0.000 0.267 265 T C 1.772 176.484 174.700 0.020 0.000 1.046 265 T CA 1.218 63.332 62.100 0.025 0.000 1.139 265 T CB -0.209 68.667 68.868 0.013 0.000 0.871 265 T HN 0.448 nan 8.240 nan 0.000 0.454 266 A N 0.540 123.370 122.820 0.016 0.000 1.933 266 A HA -0.113 4.217 4.320 0.016 0.000 0.218 266 A C 2.653 180.248 177.584 0.019 0.000 1.175 266 A CA 1.392 53.428 52.037 -0.002 0.000 0.628 266 A CB -1.237 17.747 19.000 -0.027 0.000 0.814 266 A HN 0.628 nan 8.150 nan 0.000 0.444 267 C N -0.809 118.532 119.300 0.069 0.000 2.440 267 C HA -0.038 4.432 4.460 0.016 0.000 0.278 267 C C 2.656 177.686 174.990 0.066 0.000 1.295 267 C CA 1.054 60.146 59.018 0.124 0.000 1.738 267 C CB -0.821 27.052 27.740 0.222 0.000 1.987 267 C HN 0.692 nan 8.230 nan 0.000 0.492 268 E N 1.379 121.614 120.200 0.058 0.000 2.110 268 E HA -0.196 4.163 4.350 0.016 0.000 0.193 268 E C 2.291 178.896 176.600 0.009 0.000 0.988 268 E CA 1.169 57.596 56.400 0.045 0.000 0.804 268 E CB -0.322 29.405 29.700 0.046 0.000 0.745 268 E HN 0.630 nan 8.360 nan 0.000 0.458 269 R N -0.092 120.407 120.500 -0.000 0.000 2.073 269 R HA -0.015 4.335 4.340 0.016 0.000 0.229 269 R C 2.334 178.611 176.300 -0.039 0.000 1.120 269 R CA 1.281 57.370 56.100 -0.019 0.000 0.967 269 R CB -0.271 30.018 30.300 -0.019 0.000 0.862 269 R HN 0.135 nan 8.270 nan 0.000 0.436 270 A N 1.463 124.259 122.820 -0.040 0.000 1.902 270 A HA -0.214 4.116 4.320 0.016 0.000 0.217 270 A C 2.067 179.557 177.584 -0.156 0.000 1.181 270 A CA 1.689 53.687 52.037 -0.064 0.000 0.623 270 A CB -0.547 18.447 19.000 -0.010 0.000 0.818 270 A HN 0.418 nan 8.150 nan 0.000 0.443 271 K N -0.282 119.992 120.400 -0.209 0.000 2.032 271 K HA -0.195 4.135 4.320 0.016 0.000 0.209 271 K C 2.224 178.711 176.600 -0.189 0.000 1.048 271 K CA 1.595 57.653 56.287 -0.382 0.000 0.927 271 K CB -0.235 32.122 32.500 -0.238 0.000 0.712 271 K HN 0.450 nan 8.250 nan 0.000 0.441 272 R N -0.209 120.242 120.500 -0.082 0.000 2.096 272 R HA -0.081 4.268 4.340 0.016 0.000 0.235 272 R C 2.299 178.570 176.300 -0.049 0.000 1.127 272 R CA 1.790 57.866 56.100 -0.041 0.000 0.968 272 R CB -0.384 29.901 30.300 -0.024 0.000 0.861 272 R HN 0.282 nan 8.270 nan 0.000 0.440 273 T N 1.505 116.020 114.554 -0.064 0.000 2.821 273 T HA -0.027 4.333 4.350 0.016 0.000 0.267 273 T C 1.628 176.296 174.700 -0.054 0.000 1.046 273 T CA 0.855 62.924 62.100 -0.052 0.000 1.139 273 T CB -0.010 68.828 68.868 -0.049 0.000 0.871 273 T HN 0.156 nan 8.240 nan 0.000 0.454 274 L N 0.895 122.063 121.223 -0.092 0.000 2.610 274 L HA 0.095 4.445 4.340 0.016 0.000 0.232 274 L C 2.175 179.035 176.870 -0.016 0.000 1.149 274 L CA 0.343 55.141 54.840 -0.070 0.000 0.872 274 L CB -0.221 41.742 42.059 -0.160 0.000 0.992 274 L HN 0.177 nan 8.230 nan 0.000 0.447 275 S N -1.083 114.607 115.700 -0.017 0.000 2.524 275 S HA -0.016 4.464 4.470 0.016 0.000 0.216 275 S C 1.663 176.261 174.600 -0.004 0.000 0.987 275 S CA 0.856 59.058 58.200 0.004 0.000 0.909 275 S CB 0.239 63.444 63.200 0.007 0.000 0.781 275 S HN 0.577 nan 8.310 nan 0.000 0.521 276 S N -0.670 115.024 115.700 -0.009 0.000 2.787 276 S HA 0.427 4.907 4.470 0.016 0.000 0.255 276 S C 0.164 174.760 174.600 -0.007 0.000 1.051 276 S CA -0.450 57.745 58.200 -0.008 0.000 1.124 276 S CB 0.575 63.770 63.200 -0.009 0.000 1.104 276 S HN 0.073 nan 8.310 nan 0.000 0.623 277 S N 0.849 116.544 115.700 -0.007 0.000 2.618 277 S HA 0.525 5.005 4.470 0.016 0.000 0.277 277 S C 0.477 175.078 174.600 0.002 0.000 1.138 277 S CA -0.212 57.985 58.200 -0.005 0.000 0.844 277 S CB 1.864 65.058 63.200 -0.010 0.000 1.127 277 S HN 0.428 nan 8.310 nan 0.000 0.474 278 T N -1.303 113.255 114.554 0.007 0.000 3.107 278 T HA 0.260 4.620 4.350 0.016 0.000 0.249 278 T C 0.279 174.990 174.700 0.019 0.000 1.096 278 T CA 0.136 62.245 62.100 0.016 0.000 1.012 278 T CB -0.059 68.819 68.868 0.015 0.000 0.977 278 T HN 0.554 nan 8.240 nan 0.000 0.527 279 Q N -0.139 119.668 119.800 0.012 0.000 2.426 279 Q HA 0.627 4.977 4.340 0.016 0.000 0.278 279 Q C -2.343 173.661 176.000 0.006 0.000 1.007 279 Q CA -0.945 54.869 55.803 0.017 0.000 0.850 279 Q CB 2.082 30.833 28.738 0.021 0.000 1.427 279 Q HN 0.296 nan 8.270 nan 0.000 0.391 280 A N 1.846 124.675 122.820 0.015 0.000 2.414 280 A HA 0.822 5.152 4.320 0.016 0.000 0.306 280 A C -1.170 176.424 177.584 0.017 0.000 1.054 280 A CA -0.520 51.519 52.037 0.003 0.000 0.724 280 A CB 2.250 21.242 19.000 -0.013 0.000 1.267 280 A HN 0.569 nan 8.150 nan 0.000 0.418 281 S N 0.768 116.457 115.700 -0.017 0.000 2.501 281 S HA 0.745 5.225 4.470 0.016 0.000 0.301 281 S C -0.584 173.961 174.600 -0.091 0.000 1.096 281 S CA -0.308 57.865 58.200 -0.045 0.000 1.063 281 S CB 0.872 64.038 63.200 -0.056 0.000 1.042 281 S HN 0.527 nan 8.310 nan 0.000 0.494 282 I N 2.163 122.645 120.570 -0.146 0.000 2.499 282 I HA 0.365 4.544 4.170 0.016 0.000 0.288 282 I C -0.557 175.407 176.117 -0.254 0.000 1.048 282 I CA -0.335 60.848 61.300 -0.196 0.000 1.062 282 I CB 2.075 39.916 38.000 -0.265 0.000 1.238 282 I HN 0.519 nan 8.210 nan 0.000 0.426 283 E N 7.174 127.205 120.200 -0.282 0.000 2.182 283 E HA 0.552 4.912 4.350 0.016 0.000 0.258 283 E C -1.096 175.380 176.600 -0.207 0.000 0.879 283 E CA -0.382 55.730 56.400 -0.480 0.000 0.754 283 E CB 2.188 31.427 29.700 -0.768 0.000 1.162 283 E HN 0.442 nan 8.360 nan 0.000 0.419 284 I N 2.938 123.529 120.570 0.035 0.000 2.448 284 I HA 0.228 4.408 4.170 0.016 0.000 0.281 284 I C -0.565 175.723 176.117 0.286 0.000 1.027 284 I CA -0.901 60.485 61.300 0.143 0.000 1.111 284 I CB 1.376 39.477 38.000 0.168 0.000 1.236 284 I HN 0.313 nan 8.210 nan 0.000 0.452 285 D N 3.683 124.222 120.400 0.231 0.000 2.382 285 D HA 0.043 4.693 4.640 0.016 0.000 0.245 285 D C 0.763 177.157 176.300 0.157 0.000 1.120 285 D CA 0.597 54.740 54.000 0.238 0.000 0.890 285 D CB 1.106 42.009 40.800 0.171 0.000 1.201 285 D HN 0.536 nan 8.370 nan 0.000 0.433 286 S N 0.971 116.751 115.700 0.133 0.000 3.477 286 S HA -0.221 4.259 4.470 0.016 0.000 0.371 286 S C 1.003 175.660 174.600 0.095 0.000 0.965 286 S CA 0.102 58.355 58.200 0.089 0.000 1.239 286 S CB -0.926 62.305 63.200 0.051 0.000 0.918 286 S HN 0.483 nan 8.310 nan 0.000 0.498 287 L N 1.407 122.715 121.223 0.143 0.000 2.027 287 L HA 0.301 4.651 4.340 0.016 0.000 0.206 287 L C 0.386 177.309 176.870 0.088 0.000 1.074 287 L CA 2.024 56.923 54.840 0.099 0.000 0.745 287 L CB -0.007 42.111 42.059 0.099 0.000 0.898 287 L HN 0.742 nan 8.230 nan 0.000 0.433 288 Y N -0.089 120.175 120.300 -0.059 0.000 2.442 288 Y HA 0.285 4.845 4.550 0.016 0.000 0.330 288 Y C -0.345 175.570 175.900 0.025 0.000 1.100 288 Y CA -1.369 56.678 58.100 -0.088 0.000 1.034 288 Y CB 0.889 39.163 38.460 -0.310 0.000 1.285 288 Y HN 0.268 nan 8.280 nan 0.000 0.440 289 E N 3.807 123.731 120.200 -0.461 0.000 2.403 289 E HA -0.278 4.082 4.350 0.016 0.000 0.241 289 E C 1.065 177.601 176.600 -0.106 0.000 1.201 289 E CA 1.408 57.617 56.400 -0.318 0.000 0.721 289 E CB -1.585 27.927 29.700 -0.312 0.000 1.245 289 E HN 1.468 nan 8.360 nan 0.000 0.392 290 G N -0.297 108.469 108.800 -0.058 0.000 2.184 290 G HA2 -0.344 3.625 3.960 0.016 0.000 0.264 290 G HA3 -0.344 3.625 3.960 0.016 0.000 0.264 290 G C 0.374 175.278 174.900 0.007 0.000 0.975 290 G CA 0.375 45.464 45.100 -0.019 0.000 0.642 290 G HN 0.409 nan 8.290 nan 0.000 0.536 291 I N 2.124 122.718 120.570 0.040 0.000 2.352 291 I HA 0.251 4.431 4.170 0.016 0.000 0.290 291 I C -0.224 175.959 176.117 0.109 0.000 1.036 291 I CA -0.762 60.544 61.300 0.010 0.000 1.336 291 I CB 0.724 38.678 38.000 -0.077 0.000 1.407 291 I HN -0.035 nan 8.210 nan 0.000 0.497 292 D N 6.125 126.554 120.400 0.048 0.000 2.345 292 D HA 0.137 4.787 4.640 0.016 0.000 0.247 292 D C -0.677 175.789 176.300 0.276 0.000 1.108 292 D CA 0.222 54.297 54.000 0.124 0.000 0.894 292 D CB 1.293 42.018 40.800 -0.125 0.000 1.203 292 D HN 0.208 nan 8.370 nan 0.000 0.430 293 F N 3.395 123.512 119.950 0.279 0.000 2.434 293 F HA 0.221 4.758 4.527 0.016 0.000 0.367 293 F C -1.537 174.521 175.800 0.431 0.000 1.093 293 F CA -0.898 57.296 58.000 0.324 0.000 1.085 293 F CB 0.222 39.424 39.000 0.337 0.000 1.322 293 F HN 0.094 nan 8.300 nan 0.000 0.452 294 Y N 3.369 123.546 120.300 -0.205 0.000 2.331 294 Y HA 0.626 5.186 4.550 0.016 0.000 0.338 294 Y C 0.595 176.264 175.900 -0.385 0.000 0.976 294 Y CA -1.034 56.923 58.100 -0.239 0.000 1.137 294 Y CB 1.551 39.955 38.460 -0.093 0.000 1.172 294 Y HN 0.554 nan 8.280 nan 0.000 0.478 295 T N 1.004 115.394 114.554 -0.273 0.000 2.648 295 T HA 0.762 5.122 4.350 0.016 0.000 0.304 295 T C -1.271 173.382 174.700 -0.078 0.000 1.312 295 T CA -0.289 61.678 62.100 -0.221 0.000 1.023 295 T CB 1.038 69.635 68.868 -0.452 0.000 1.612 295 T HN 0.679 nan 8.240 nan 0.000 0.487 296 S N 0.333 116.087 115.700 0.091 0.000 2.588 296 S HA 0.807 5.287 4.470 0.016 0.000 0.269 296 S C -1.605 173.161 174.600 0.277 0.000 1.157 296 S CA -0.802 57.483 58.200 0.141 0.000 0.824 296 S CB 1.397 64.639 63.200 0.069 0.000 1.126 296 S HN 1.115 nan 8.310 nan 0.000 0.464 297 I N 1.544 122.249 120.570 0.224 0.000 2.752 297 I HA 0.604 4.784 4.170 0.016 0.000 0.295 297 I C -0.446 175.718 176.117 0.079 0.000 1.219 297 I CA -0.412 60.986 61.300 0.163 0.000 1.030 297 I CB 2.279 40.376 38.000 0.161 0.000 1.259 297 I HN 1.095 nan 8.210 nan 0.000 0.423 298 T N 2.438 117.021 114.554 0.048 0.000 2.902 298 T HA 0.354 4.714 4.350 0.016 0.000 0.280 298 T C 0.970 175.709 174.700 0.066 0.000 0.992 298 T CA -0.427 61.700 62.100 0.044 0.000 1.015 298 T CB 1.663 70.552 68.868 0.035 0.000 1.044 298 T HN 0.816 nan 8.240 nan 0.000 0.520 299 R N 0.682 121.227 120.500 0.075 0.000 2.081 299 R HA -0.043 4.307 4.340 0.016 0.000 0.235 299 R C 2.550 178.934 176.300 0.141 0.000 1.131 299 R CA 1.699 57.881 56.100 0.136 0.000 0.960 299 R CB -1.110 29.247 30.300 0.095 0.000 0.856 299 R HN 0.838 nan 8.270 nan 0.000 0.436 300 A N 0.760 123.621 122.820 0.069 0.000 1.892 300 A HA -0.244 4.086 4.320 0.016 0.000 0.218 300 A C 2.180 179.769 177.584 0.009 0.000 1.188 300 A CA 1.883 53.940 52.037 0.034 0.000 0.631 300 A CB -0.608 18.402 19.000 0.017 0.000 0.822 300 A HN 0.297 nan 8.150 nan 0.000 0.447 301 R N -1.104 119.394 120.500 -0.004 0.000 2.075 301 R HA -0.090 4.260 4.340 0.016 0.000 0.232 301 R C 1.779 178.025 176.300 -0.090 0.000 1.126 301 R CA 1.690 57.743 56.100 -0.079 0.000 0.963 301 R CB -1.151 29.064 30.300 -0.142 0.000 0.858 301 R HN 0.485 nan 8.270 nan 0.000 0.435 302 F N 1.928 121.779 119.950 -0.165 0.000 2.091 302 F HA -0.216 4.320 4.527 0.016 0.000 0.299 302 F C 1.551 177.271 175.800 -0.135 0.000 1.103 302 F CA 2.219 60.135 58.000 -0.140 0.000 1.228 302 F CB -0.412 38.564 39.000 -0.039 0.000 0.984 302 F HN 0.197 nan 8.300 nan 0.000 0.477 303 E N -0.279 119.800 120.200 -0.202 0.000 2.150 303 E HA -0.202 4.158 4.350 0.016 0.000 0.193 303 E C 2.026 178.448 176.600 -0.297 0.000 0.985 303 E CA 1.416 57.669 56.400 -0.244 0.000 0.814 303 E CB -0.311 29.395 29.700 0.010 0.000 0.752 303 E HN 0.602 nan 8.360 nan 0.000 0.466 304 E N 0.812 120.892 120.200 -0.201 0.000 2.107 304 E HA -0.106 4.254 4.350 0.016 0.000 0.191 304 E C 2.064 178.530 176.600 -0.224 0.000 0.982 304 E CA 0.599 56.897 56.400 -0.170 0.000 0.809 304 E CB -0.012 29.624 29.700 -0.106 0.000 0.756 304 E HN 0.223 nan 8.360 nan 0.000 0.459 305 L N 0.524 121.588 121.223 -0.265 0.000 2.275 305 L HA -0.118 4.231 4.340 0.016 0.000 0.215 305 L C 0.910 177.573 176.870 -0.345 0.000 1.119 305 L CA 0.920 55.613 54.840 -0.244 0.000 0.790 305 L CB -0.209 41.727 42.059 -0.204 0.000 0.919 305 L HN 0.070 nan 8.230 nan 0.000 0.443 306 N N -0.810 117.525 118.700 -0.609 0.000 2.234 306 N HA 0.230 4.980 4.740 0.016 0.000 0.227 306 N C 1.499 176.533 175.510 -0.792 0.000 1.151 306 N CA 0.395 52.928 53.050 -0.861 0.000 0.865 306 N CB 0.583 38.031 38.487 -1.731 0.000 1.066 306 N HN 0.124 nan 8.380 nan 0.000 0.515 307 A N 1.820 124.374 122.820 -0.443 0.000 1.869 307 A HA -0.306 4.024 4.320 0.016 0.000 0.218 307 A C 1.919 179.409 177.584 -0.156 0.000 1.203 307 A CA 2.287 54.180 52.037 -0.240 0.000 0.638 307 A CB -0.619 18.296 19.000 -0.141 0.000 0.831 307 A HN 0.501 nan 8.150 nan 0.000 0.450 308 D N 0.460 120.781 120.400 -0.130 0.000 2.104 308 D HA -0.193 4.457 4.640 0.016 0.000 0.194 308 D C 1.944 178.222 176.300 -0.035 0.000 0.994 308 D CA 1.686 55.650 54.000 -0.060 0.000 0.830 308 D CB -0.981 39.790 40.800 -0.047 0.000 0.959 308 D HN 0.504 nan 8.370 nan 0.000 0.452 309 L N -0.842 120.333 121.223 -0.080 0.000 1.989 309 L HA -0.171 4.178 4.340 0.016 0.000 0.211 309 L C 2.848 179.782 176.870 0.106 0.000 1.071 309 L CA 1.185 56.038 54.840 0.022 0.000 0.749 309 L CB -0.618 41.478 42.059 0.061 0.000 0.890 309 L HN -0.082 nan 8.230 nan 0.000 0.431 310 F N 0.224 120.080 119.950 -0.158 0.000 2.102 310 F HA -0.172 4.365 4.527 0.016 0.000 0.298 310 F C 2.836 178.577 175.800 -0.098 0.000 1.105 310 F CA 1.208 59.083 58.000 -0.208 0.000 1.239 310 F CB -0.998 37.824 39.000 -0.297 0.000 0.991 310 F HN 0.085 nan 8.300 nan 0.000 0.474 311 R N 1.153 121.732 120.500 0.133 0.000 2.081 311 R HA -0.128 4.222 4.340 0.016 0.000 0.235 311 R C 2.388 178.745 176.300 0.095 0.000 1.131 311 R CA 1.573 57.726 56.100 0.089 0.000 0.960 311 R CB -1.311 29.022 30.300 0.055 0.000 0.856 311 R HN 0.365 nan 8.270 nan 0.000 0.436 312 G N 0.279 109.134 108.800 0.091 0.000 2.485 312 G HA2 -0.332 3.638 3.960 0.016 0.000 0.221 312 G HA3 -0.332 3.638 3.960 0.016 0.000 0.221 312 G C 1.493 176.485 174.900 0.152 0.000 1.115 312 G CA 1.604 46.767 45.100 0.106 0.000 0.751 312 G HN 0.604 nan 8.290 nan 0.000 0.567 313 T N -0.375 114.261 114.554 0.136 0.000 2.897 313 T HA 0.006 4.366 4.350 0.016 0.000 0.271 313 T C 2.287 177.210 174.700 0.371 0.000 1.084 313 T CA 0.976 63.197 62.100 0.201 0.000 1.123 313 T CB -0.247 68.619 68.868 -0.004 0.000 0.865 313 T HN 0.253 nan 8.240 nan 0.000 0.496 314 L N 0.571 121.907 121.223 0.189 0.000 2.291 314 L HA 0.011 4.361 4.340 0.016 0.000 0.214 314 L C 2.478 179.375 176.870 0.044 0.000 1.120 314 L CA 0.823 55.691 54.840 0.046 0.000 0.799 314 L CB -0.620 41.433 42.059 -0.011 0.000 0.925 314 L HN 0.182 nan 8.230 nan 0.000 0.446 315 D N 0.800 121.267 120.400 0.113 0.000 2.108 315 D HA -0.163 4.487 4.640 0.016 0.000 0.190 315 D C -0.353 175.987 176.300 0.066 0.000 0.995 315 D CA 1.541 55.596 54.000 0.091 0.000 0.834 315 D CB -1.541 39.318 40.800 0.099 0.000 0.967 315 D HN 0.219 nan 8.370 nan 0.000 0.446 316 P HA -0.090 nan 4.420 nan 0.000 0.218 316 P C 1.723 179.003 177.300 -0.035 0.000 1.148 316 P CA 0.671 63.764 63.100 -0.012 0.000 0.822 316 P CB 0.137 31.767 31.700 -0.116 0.000 0.784 317 V N 1.375 121.288 119.914 -0.001 0.000 2.223 317 V HA -0.293 3.837 4.120 0.016 0.000 0.244 317 V C 2.541 178.609 176.094 -0.043 0.000 1.045 317 V CA 2.447 64.724 62.300 -0.039 0.000 1.000 317 V CB -1.607 30.099 31.823 -0.194 0.000 0.635 317 V HN 0.296 nan 8.190 nan 0.000 0.445 318 E N 1.027 121.189 120.200 -0.062 0.000 2.118 318 E HA -0.345 4.014 4.350 0.016 0.000 0.195 318 E C 2.177 178.816 176.600 0.066 0.000 0.992 318 E CA 1.940 58.395 56.400 0.091 0.000 0.804 318 E CB -0.426 29.389 29.700 0.193 0.000 0.741 318 E HN 0.605 nan 8.360 nan 0.000 0.458 319 K N 0.953 121.373 120.400 0.035 0.000 2.097 319 K HA -0.108 4.221 4.320 0.016 0.000 0.206 319 K C 2.199 178.811 176.600 0.019 0.000 1.049 319 K CA 1.207 57.508 56.287 0.023 0.000 0.933 319 K CB -0.191 32.312 32.500 0.005 0.000 0.717 319 K HN 0.222 nan 8.250 nan 0.000 0.442 320 A N 0.844 123.672 122.820 0.014 0.000 1.930 320 A HA -0.073 4.256 4.320 0.016 0.000 0.217 320 A C 2.011 179.628 177.584 0.054 0.000 1.175 320 A CA 1.080 53.130 52.037 0.022 0.000 0.627 320 A CB -0.458 18.549 19.000 0.010 0.000 0.815 320 A HN 0.303 nan 8.150 nan 0.000 0.443 321 L N -1.084 120.186 121.223 0.078 0.000 2.217 321 L HA -0.094 4.256 4.340 0.016 0.000 0.211 321 L C 2.697 179.606 176.870 0.064 0.000 1.107 321 L CA 1.108 56.004 54.840 0.093 0.000 0.783 321 L CB -0.380 41.752 42.059 0.121 0.000 0.919 321 L HN 0.444 nan 8.230 nan 0.000 0.442 322 R N 0.501 121.034 120.500 0.054 0.000 2.075 322 R HA -0.166 4.184 4.340 0.016 0.000 0.230 322 R C 1.585 177.905 176.300 0.034 0.000 1.140 322 R CA 1.947 58.072 56.100 0.040 0.000 0.928 322 R CB -0.212 30.109 30.300 0.035 0.000 0.834 322 R HN 0.316 nan 8.270 nan 0.000 0.429 323 D N -0.140 120.278 120.400 0.030 0.000 2.350 323 D HA -0.073 4.576 4.640 0.016 0.000 0.216 323 D C 0.857 177.177 176.300 0.033 0.000 0.968 323 D CA 0.874 54.890 54.000 0.027 0.000 0.894 323 D CB 0.307 41.120 40.800 0.021 0.000 0.909 323 D HN 0.368 nan 8.370 nan 0.000 0.520 324 A N 0.574 123.419 122.820 0.041 0.000 2.345 324 A HA 0.040 4.370 4.320 0.016 0.000 0.225 324 A C 0.812 178.423 177.584 0.044 0.000 1.243 324 A CA -0.216 51.849 52.037 0.047 0.000 0.875 324 A CB -0.120 18.916 19.000 0.059 0.000 0.929 324 A HN 0.046 nan 8.150 nan 0.000 0.502 325 K N -0.550 119.872 120.400 0.037 0.000 3.100 325 K HA -0.196 4.133 4.320 0.016 0.000 0.261 325 K C -0.557 176.063 176.600 0.034 0.000 0.920 325 K CA 0.698 57.004 56.287 0.032 0.000 0.683 325 K CB -1.623 30.893 32.500 0.026 0.000 1.349 325 K HN 0.556 nan 8.250 nan 0.000 0.473 326 L N -0.552 120.696 121.223 0.042 0.000 2.303 326 L HA 0.418 4.768 4.340 0.016 0.000 0.266 326 L C -0.039 176.855 176.870 0.039 0.000 1.011 326 L CA -1.132 53.734 54.840 0.044 0.000 0.818 326 L CB 1.736 43.831 42.059 0.061 0.000 1.326 326 L HN 0.011 nan 8.230 nan 0.000 0.435 327 D N -0.283 120.132 120.400 0.025 0.000 2.185 327 D HA 0.353 5.003 4.640 0.016 0.000 0.247 327 D C 0.796 177.104 176.300 0.012 0.000 1.027 327 D CA -0.093 53.909 54.000 0.003 0.000 0.861 327 D CB 1.931 42.721 40.800 -0.018 0.000 1.202 327 D HN 0.486 nan 8.370 nan 0.000 0.453 328 K N 1.054 121.431 120.400 -0.039 0.000 2.173 328 K HA -0.196 4.134 4.320 0.016 0.000 0.207 328 K C 1.808 178.435 176.600 0.044 0.000 1.046 328 K CA 2.351 58.583 56.287 -0.093 0.000 0.929 328 K CB -1.395 30.855 32.500 -0.416 0.000 0.720 328 K HN 0.579 nan 8.250 nan 0.000 0.453 329 S N 0.162 115.855 115.700 -0.012 0.000 2.453 329 S HA -0.138 4.342 4.470 0.016 0.000 0.231 329 S C 1.972 176.551 174.600 -0.035 0.000 1.005 329 S CA 1.092 59.291 58.200 -0.003 0.000 0.949 329 S CB -0.012 63.170 63.200 -0.030 0.000 0.774 329 S HN 0.748 nan 8.310 nan 0.000 0.510 330 Q N 0.211 119.987 119.800 -0.040 0.000 2.444 330 Q HA 0.262 4.612 4.340 0.016 0.000 0.206 330 Q C -0.291 175.553 176.000 -0.260 0.000 0.948 330 Q CA 0.079 55.801 55.803 -0.134 0.000 0.946 330 Q CB 0.078 28.793 28.738 -0.040 0.000 1.027 330 Q HN 0.476 nan 8.270 nan 0.000 0.513 331 I N 1.406 121.930 120.570 -0.077 0.000 2.396 331 I HA -0.037 4.143 4.170 0.016 0.000 0.289 331 I C 1.121 177.127 176.117 -0.186 0.000 1.056 331 I CA 0.367 61.643 61.300 -0.041 0.000 1.365 331 I CB 0.566 38.684 38.000 0.197 0.000 1.407 331 I HN 0.232 nan 8.210 nan 0.000 0.509 332 H N 3.744 122.827 119.070 0.021 0.000 2.465 332 H HA 0.185 4.750 4.556 0.015 0.000 0.289 332 H C -0.281 175.022 175.328 -0.043 0.000 1.022 332 H CA 0.590 56.635 56.048 -0.005 0.000 1.340 332 H CB 0.937 30.694 29.762 -0.008 0.000 1.437 332 H HN 0.516 nan 8.280 nan 0.000 0.539 333 D N 0.350 120.771 120.400 0.035 0.000 2.732 333 D HA 0.399 5.049 4.640 0.016 0.000 0.229 333 D C -0.360 175.851 176.300 -0.149 0.000 1.152 333 D CA -0.387 53.579 54.000 -0.057 0.000 0.854 333 D CB 2.911 43.691 40.800 -0.033 0.000 1.590 333 D HN -0.022 nan 8.370 nan 0.000 0.468 334 I N 1.341 121.782 120.570 -0.217 0.000 2.466 334 I HA 0.308 4.488 4.170 0.016 0.000 0.289 334 I C -0.668 175.301 176.117 -0.245 0.000 1.026 334 I CA -0.870 60.268 61.300 -0.269 0.000 1.078 334 I CB 2.247 40.008 38.000 -0.398 0.000 1.249 334 I HN -0.064 nan 8.210 nan 0.000 0.429 335 V N 7.165 126.970 119.914 -0.181 0.000 2.495 335 V HA 0.467 4.596 4.120 0.016 0.000 0.298 335 V C -0.199 175.864 176.094 -0.051 0.000 1.031 335 V CA -0.609 61.566 62.300 -0.208 0.000 0.871 335 V CB 2.156 33.881 31.823 -0.163 0.000 0.988 335 V HN 0.460 nan 8.190 nan 0.000 0.432 336 L N 5.846 127.041 121.223 -0.047 0.000 2.287 336 L HA 0.762 5.111 4.340 0.016 0.000 0.287 336 L C -0.296 176.642 176.870 0.114 0.000 1.022 336 L CA -0.656 54.226 54.840 0.070 0.000 0.814 336 L CB 1.651 43.723 42.059 0.021 0.000 1.217 336 L HN 0.611 nan 8.230 nan 0.000 0.420 337 V N 0.177 120.181 119.914 0.150 0.000 3.001 337 V HA 1.068 5.198 4.120 0.016 0.000 0.314 337 V C -0.024 176.152 176.094 0.137 0.000 1.099 337 V CA -0.206 62.169 62.300 0.125 0.000 0.989 337 V CB 1.623 33.506 31.823 0.100 0.000 1.040 337 V HN 0.968 nan 8.190 nan 0.000 0.434 338 G N 1.689 110.551 108.800 0.104 0.000 2.907 338 G HA2 0.266 4.236 3.960 0.016 0.000 0.686 338 G HA3 0.266 4.236 3.960 0.016 0.000 0.686 338 G C 0.547 175.506 174.900 0.098 0.000 1.115 338 G CA -0.173 44.991 45.100 0.107 0.000 0.760 338 G HN 1.985 nan 8.290 nan 0.000 0.620 339 G N 0.398 109.241 108.800 0.071 0.000 2.442 339 G HA2 -0.033 3.937 3.960 0.016 0.000 0.219 339 G HA3 -0.033 3.937 3.960 0.016 0.000 0.219 339 G C 2.071 177.030 174.900 0.097 0.000 1.141 339 G CA 1.999 47.134 45.100 0.058 0.000 0.763 339 G HN 1.412 nan 8.290 nan 0.000 0.554 340 S N 0.389 116.179 115.700 0.150 0.000 2.469 340 S HA -0.113 4.367 4.470 0.016 0.000 0.238 340 S C 2.513 177.190 174.600 0.127 0.000 0.998 340 S CA 1.598 59.925 58.200 0.211 0.000 0.957 340 S CB -0.371 63.042 63.200 0.355 0.000 0.764 340 S HN 0.738 nan 8.310 nan 0.000 0.514 341 T N -0.139 114.486 114.554 0.117 0.000 3.163 341 T HA 0.089 4.448 4.350 0.016 0.000 0.260 341 T C 1.393 176.090 174.700 -0.005 0.000 1.156 341 T CA 0.365 62.500 62.100 0.058 0.000 1.072 341 T CB -0.228 68.708 68.868 0.113 0.000 0.937 341 T HN 0.296 nan 8.240 nan 0.000 0.528 342 R N 0.244 120.756 120.500 0.018 0.000 2.276 342 R HA 0.296 4.646 4.340 0.016 0.000 0.203 342 R C 0.346 176.633 176.300 -0.022 0.000 1.017 342 R CA 0.158 56.259 56.100 0.002 0.000 1.010 342 R CB -0.207 30.105 30.300 0.021 0.000 0.900 342 R HN 0.472 nan 8.270 nan 0.000 0.469 343 I N 3.554 124.096 120.570 -0.045 0.000 2.505 343 I HA 0.001 4.181 4.170 0.016 0.000 0.287 343 I C -1.252 174.760 176.117 -0.175 0.000 1.104 343 I CA -1.605 59.639 61.300 -0.094 0.000 1.387 343 I CB 1.067 38.943 38.000 -0.206 0.000 1.404 343 I HN -0.131 nan 8.210 nan 0.000 0.528 344 P HA -0.229 nan 4.420 nan 0.000 0.216 344 P C 1.412 178.603 177.300 -0.182 0.000 1.153 344 P CA 1.283 64.312 63.100 -0.118 0.000 0.858 344 P CB 0.226 31.891 31.700 -0.057 0.000 0.789 345 K N -0.206 120.053 120.400 -0.234 0.000 2.360 345 K HA -0.062 4.268 4.320 0.016 0.000 0.201 345 K C 1.922 178.267 176.600 -0.424 0.000 1.046 345 K CA 0.872 56.993 56.287 -0.276 0.000 0.945 345 K CB -0.943 31.422 32.500 -0.225 0.000 0.750 345 K HN 0.055 nan 8.250 nan 0.000 0.464 346 I N 0.421 120.658 120.570 -0.554 0.000 2.480 346 I HA -0.132 4.048 4.170 0.016 0.000 0.251 346 I C 1.931 177.811 176.117 -0.395 0.000 1.124 346 I CA 1.093 62.070 61.300 -0.539 0.000 1.444 346 I CB -0.779 36.903 38.000 -0.529 0.000 1.098 346 I HN 0.322 nan 8.210 nan 0.000 0.428 347 Q N 0.995 120.615 119.800 -0.300 0.000 2.224 347 Q HA -0.183 4.167 4.340 0.016 0.000 0.203 347 Q C 2.455 178.353 176.000 -0.170 0.000 0.970 347 Q CA 2.061 57.725 55.803 -0.231 0.000 0.865 347 Q CB -0.082 28.560 28.738 -0.160 0.000 0.922 347 Q HN 0.597 nan 8.270 nan 0.000 0.445 348 K N 0.941 121.251 120.400 -0.150 0.000 2.044 348 K HA -0.013 4.317 4.320 0.016 0.000 0.204 348 K C 1.740 178.305 176.600 -0.058 0.000 1.045 348 K CA 0.840 57.075 56.287 -0.086 0.000 0.951 348 K CB -1.083 31.373 32.500 -0.073 0.000 0.738 348 K HN 0.124 nan 8.250 nan 0.000 0.443 349 L N 0.019 121.190 121.223 -0.087 0.000 2.137 349 L HA -0.189 4.161 4.340 0.016 0.000 0.213 349 L C 2.684 179.564 176.870 0.017 0.000 1.085 349 L CA 1.158 55.981 54.840 -0.029 0.000 0.760 349 L CB -0.366 41.655 42.059 -0.062 0.000 0.893 349 L HN 0.403 nan 8.230 nan 0.000 0.434 350 L N -0.502 120.672 121.223 -0.081 0.000 2.056 350 L HA -0.166 4.184 4.340 0.016 0.000 0.202 350 L C 2.576 179.541 176.870 0.160 0.000 1.086 350 L CA 1.560 56.387 54.840 -0.023 0.000 0.758 350 L CB -0.680 41.195 42.059 -0.307 0.000 0.912 350 L HN 0.180 nan 8.230 nan 0.000 0.446 351 Q N -0.793 119.029 119.800 0.037 0.000 2.268 351 Q HA -0.257 4.092 4.340 0.016 0.000 0.210 351 Q C 0.987 177.066 176.000 0.131 0.000 0.988 351 Q CA 2.108 57.953 55.803 0.071 0.000 0.883 351 Q CB -0.071 28.664 28.738 -0.006 0.000 0.911 351 Q HN 0.594 nan 8.270 nan 0.000 0.430 352 D N -0.855 119.613 120.400 0.113 0.000 2.354 352 D HA -0.037 4.613 4.640 0.016 0.000 0.209 352 D C 1.133 177.493 176.300 0.100 0.000 1.015 352 D CA 0.144 54.194 54.000 0.084 0.000 0.867 352 D CB -0.074 40.749 40.800 0.039 0.000 0.933 352 D HN 0.277 nan 8.370 nan 0.000 0.520 353 F N 0.192 120.159 119.950 0.027 0.000 2.206 353 F HA -0.005 4.531 4.527 0.015 0.000 0.298 353 F C 0.876 176.564 175.800 -0.186 0.000 1.090 353 F CA 0.838 58.796 58.000 -0.070 0.000 1.323 353 F CB 0.085 39.056 39.000 -0.049 0.000 1.028 353 F HN -0.248 nan 8.300 nan 0.000 0.492 354 F N 2.249 122.316 119.950 0.195 0.000 2.980 354 F HA 0.230 4.766 4.527 0.015 0.000 0.299 354 F C 0.485 176.290 175.800 0.009 0.000 1.211 354 F CA -0.650 57.407 58.000 0.096 0.000 1.328 354 F CB -1.203 37.863 39.000 0.110 0.000 1.154 354 F HN -0.073 nan 8.300 nan 0.000 0.528 355 N N 1.558 120.288 118.700 0.051 0.000 2.730 355 N HA -0.261 4.488 4.740 0.016 0.000 0.266 355 N C 1.405 176.940 175.510 0.042 0.000 0.949 355 N CA 1.227 54.285 53.050 0.014 0.000 0.829 355 N CB -0.878 37.587 38.487 -0.036 0.000 0.916 355 N HN 0.812 nan 8.380 nan 0.000 0.558 356 G N -2.988 105.851 108.800 0.064 0.000 2.195 356 G HA2 -0.275 3.695 3.960 0.016 0.000 0.224 356 G HA3 -0.275 3.695 3.960 0.016 0.000 0.224 356 G C 0.274 175.197 174.900 0.038 0.000 0.990 356 G CA 0.584 45.708 45.100 0.040 0.000 0.639 356 G HN 0.903 nan 8.290 nan 0.000 0.514 357 K N 1.397 121.836 120.400 0.064 0.000 2.484 357 K HA 0.477 4.807 4.320 0.016 0.000 0.280 357 K C 0.670 177.260 176.600 -0.018 0.000 1.013 357 K CA 0.501 56.803 56.287 0.026 0.000 1.029 357 K CB 0.093 32.613 32.500 0.033 0.000 0.902 357 K HN 0.448 nan 8.250 nan 0.000 0.481 358 E N 1.076 121.258 120.200 -0.031 0.000 2.404 358 E HA 0.236 4.596 4.350 0.016 0.000 0.261 358 E C 0.005 176.550 176.600 -0.092 0.000 1.074 358 E CA -0.137 56.233 56.400 -0.050 0.000 0.917 358 E CB 0.497 30.174 29.700 -0.038 0.000 0.965 358 E HN 0.535 nan 8.360 nan 0.000 0.433 359 L N 1.915 123.072 121.223 -0.109 0.000 2.331 359 L HA 0.354 4.704 4.340 0.016 0.000 0.275 359 L C 0.496 177.253 176.870 -0.188 0.000 1.022 359 L CA -0.917 53.826 54.840 -0.162 0.000 0.812 359 L CB 0.951 42.916 42.059 -0.157 0.000 1.257 359 L HN 0.172 nan 8.230 nan 0.000 0.435 360 N N 3.019 121.530 118.700 -0.315 0.000 2.408 360 N HA 0.168 4.918 4.740 0.016 0.000 0.257 360 N C -0.095 175.157 175.510 -0.429 0.000 1.064 360 N CA -0.078 52.652 53.050 -0.533 0.000 0.952 360 N CB 1.092 38.912 38.487 -1.113 0.000 1.093 360 N HN 0.667 nan 8.380 nan 0.000 0.490 361 K N -1.097 119.254 120.400 -0.081 0.000 2.646 361 K HA 0.039 4.369 4.320 0.016 0.000 0.177 361 K C 0.621 177.322 176.600 0.168 0.000 1.222 361 K CA -0.236 56.109 56.287 0.097 0.000 1.138 361 K CB -0.400 32.102 32.500 0.002 0.000 0.955 361 K HN 0.259 nan 8.250 nan 0.000 0.524 362 S N 0.562 116.404 115.700 0.236 0.000 2.453 362 S HA 0.083 4.562 4.470 0.016 0.000 0.231 362 S C 0.961 175.585 174.600 0.040 0.000 1.005 362 S CA -0.089 58.179 58.200 0.114 0.000 0.949 362 S CB -0.510 62.750 63.200 0.100 0.000 0.774 362 S HN 0.355 nan 8.310 nan 0.000 0.510 363 I N 2.697 123.270 120.570 0.006 0.000 2.395 363 I HA 0.162 4.342 4.170 0.016 0.000 0.289 363 I C 0.499 176.599 176.117 -0.029 0.000 1.023 363 I CA -0.602 60.603 61.300 -0.158 0.000 1.350 363 I CB 0.720 38.383 38.000 -0.561 0.000 1.409 363 I HN 0.214 nan 8.210 nan 0.000 0.507 364 N N 8.829 127.519 118.700 -0.016 0.000 2.332 364 N HA -0.045 4.705 4.740 0.016 0.000 0.274 364 N C -1.389 174.133 175.510 0.020 0.000 1.351 364 N CA -0.794 52.263 53.050 0.011 0.000 0.875 364 N CB 0.751 39.247 38.487 0.015 0.000 1.140 364 N HN 0.370 nan 8.380 nan 0.000 0.489 365 P HA -0.189 nan 4.420 nan 0.000 0.218 365 P C -0.021 177.306 177.300 0.045 0.000 1.146 365 P CA 1.281 64.416 63.100 0.057 0.000 0.813 365 P CB 0.246 31.986 31.700 0.066 0.000 0.778 366 D N 0.030 120.444 120.400 0.023 0.000 2.317 366 D HA -0.066 4.584 4.640 0.016 0.000 0.211 366 D C 1.378 177.689 176.300 0.020 0.000 0.966 366 D CA 0.896 54.901 54.000 0.008 0.000 0.876 366 D CB 0.100 40.880 40.800 -0.033 0.000 0.927 366 D HN 0.466 nan 8.370 nan 0.000 0.519 367 E N 0.113 120.330 120.200 0.030 0.000 2.526 367 E HA 0.244 4.604 4.350 0.016 0.000 0.208 367 E C 1.762 178.408 176.600 0.077 0.000 0.997 367 E CA -0.078 56.353 56.400 0.052 0.000 0.961 367 E CB 0.620 30.357 29.700 0.062 0.000 1.030 367 E HN 0.031 nan 8.360 nan 0.000 0.483 368 A N 1.348 124.188 122.820 0.034 0.000 1.892 368 A HA -0.176 4.154 4.320 0.016 0.000 0.218 368 A C 2.412 180.021 177.584 0.041 0.000 1.188 368 A CA 1.409 53.440 52.037 -0.011 0.000 0.631 368 A CB -0.717 18.291 19.000 0.014 0.000 0.822 368 A HN 0.131 nan 8.150 nan 0.000 0.447 369 V N -0.323 119.616 119.914 0.042 0.000 2.295 369 V HA -0.229 3.901 4.120 0.016 0.000 0.246 369 V C 3.064 179.180 176.094 0.038 0.000 1.049 369 V CA 1.987 64.302 62.300 0.026 0.000 1.024 369 V CB -1.244 30.582 31.823 0.005 0.000 0.648 369 V HN 0.634 nan 8.190 nan 0.000 0.447 370 A N -1.195 121.655 122.820 0.050 0.000 1.902 370 A HA -0.268 4.062 4.320 0.016 0.000 0.217 370 A C 2.153 179.781 177.584 0.073 0.000 1.181 370 A CA 2.039 54.100 52.037 0.040 0.000 0.623 370 A CB -0.829 18.189 19.000 0.029 0.000 0.818 370 A HN 0.648 nan 8.150 nan 0.000 0.443 371 Y N 0.514 120.790 120.300 -0.040 0.000 2.053 371 Y HA -0.222 4.337 4.550 0.016 0.000 0.277 371 Y C 2.542 178.410 175.900 -0.054 0.000 1.159 371 Y CA 1.755 59.829 58.100 -0.044 0.000 1.125 371 Y CB -0.606 37.814 38.460 -0.067 0.000 0.969 371 Y HN 0.293 nan 8.280 nan 0.000 0.492 372 G N -0.578 108.382 108.800 0.267 0.000 2.450 372 G HA2 -0.283 3.687 3.960 0.016 0.000 0.220 372 G HA3 -0.283 3.687 3.960 0.016 0.000 0.220 372 G C 1.672 176.586 174.900 0.023 0.000 1.130 372 G CA 0.853 46.028 45.100 0.125 0.000 0.760 372 G HN 0.616 nan 8.290 nan 0.000 0.557 373 A N 0.892 123.718 122.820 0.010 0.000 1.968 373 A HA 0.396 4.726 4.320 0.016 0.000 0.217 373 A C 2.755 180.319 177.584 -0.035 0.000 1.169 373 A CA 1.915 53.936 52.037 -0.027 0.000 0.638 373 A CB -0.537 18.448 19.000 -0.024 0.000 0.812 373 A HN 0.667 nan 8.150 nan 0.000 0.446 374 A N -0.499 122.301 122.820 -0.033 0.000 1.898 374 A HA 0.054 4.384 4.320 0.016 0.000 0.216 374 A C 2.200 179.738 177.584 -0.076 0.000 1.181 374 A CA 1.577 53.588 52.037 -0.044 0.000 0.620 374 A CB -0.884 18.075 19.000 -0.069 0.000 0.819 374 A HN 0.325 nan 8.150 nan 0.000 0.442 375 V N -0.004 119.833 119.914 -0.128 0.000 2.255 375 V HA -0.319 3.811 4.120 0.016 0.000 0.247 375 V C 2.794 178.764 176.094 -0.206 0.000 1.051 375 V CA 2.517 64.656 62.300 -0.268 0.000 1.018 375 V CB -0.749 30.970 31.823 -0.174 0.000 0.641 375 V HN 0.729 nan 8.190 nan 0.000 0.445 376 Q N 0.203 119.932 119.800 -0.117 0.000 2.124 376 Q HA -0.116 4.234 4.340 0.016 0.000 0.202 376 Q C 2.102 178.058 176.000 -0.073 0.000 0.977 376 Q CA 2.054 57.803 55.803 -0.091 0.000 0.850 376 Q CB -0.581 28.110 28.738 -0.079 0.000 0.901 376 Q HN 0.603 nan 8.270 nan 0.000 0.429 377 A N 0.355 123.139 122.820 -0.060 0.000 1.908 377 A HA -0.117 4.212 4.320 0.016 0.000 0.218 377 A C 2.302 179.869 177.584 -0.028 0.000 1.181 377 A CA 2.024 54.040 52.037 -0.035 0.000 0.627 377 A CB -1.276 17.712 19.000 -0.021 0.000 0.818 377 A HN 0.536 nan 8.150 nan 0.000 0.445 378 A N -0.037 122.761 122.820 -0.037 0.000 1.877 378 A HA -0.089 4.241 4.320 0.016 0.000 0.216 378 A C 2.086 179.650 177.584 -0.034 0.000 1.186 378 A CA 1.562 53.594 52.037 -0.008 0.000 0.620 378 A CB -0.652 18.354 19.000 0.010 0.000 0.822 378 A HN 0.504 nan 8.150 nan 0.000 0.443 379 I N -0.937 119.583 120.570 -0.083 0.000 2.567 379 I HA -0.190 3.990 4.170 0.016 0.000 0.257 379 I C 1.673 177.771 176.117 -0.032 0.000 1.184 379 I CA 0.724 61.986 61.300 -0.063 0.000 1.451 379 I CB -0.115 37.836 38.000 -0.081 0.000 1.089 379 I HN 0.207 nan 8.210 nan 0.000 0.441 380 L N -0.666 120.539 121.223 -0.029 0.000 2.515 380 L HA 0.173 4.523 4.340 0.016 0.000 0.223 380 L C 1.536 178.400 176.870 -0.009 0.000 1.079 380 L CA 0.664 55.493 54.840 -0.017 0.000 0.857 380 L CB -0.565 41.482 42.059 -0.020 0.000 1.050 380 L HN 0.017 nan 8.230 nan 0.000 0.476 381 S N 0.000 115.696 115.700 -0.006 0.000 2.498 381 S HA 0.000 4.480 4.470 0.016 0.000 0.327 381 S CA 0.000 58.201 58.200 0.001 0.000 1.107 381 S CB 0.000 63.206 63.200 0.009 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517