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 2r4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRGGGLITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTAWVP NMHFVAPIND QFGWGASITS DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAGQTQQ GQALAATANG IDSNTKTAHL DATA SEQUENCE NGNQWGFGWN AGILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNNY DATA SEQUENCE GLPIPTATGG ATQSGYLTLN LPEMWEVSGY NRVDPQWAIH YSLAYTSWSQ DATA SEQUENCE FQQLKATSTS GDTLFQKHEG FKDAYRIALG TTYYYDDNWT FRTGIAFDDS DATA SEQUENCE PVPAQNRSIS IPDQDRFWLS AGTTYAFNKD ASVDVGVSYM HGQSVKINEG DATA SEQUENCE PYQFESEGKA WLFGTNFNYA F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.496 177.584 -0.146 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 1 A CB 0.000 19.045 19.000 0.075 0.000 0.831 2 G N 1.413 109.868 108.800 -0.575 0.000 2.622 2 G HA2 -0.064 3.901 3.960 0.007 0.000 0.307 2 G HA3 -0.064 3.901 3.960 0.007 0.000 0.307 2 G C 0.275 175.031 174.900 -0.239 0.000 1.226 2 G CA 1.544 46.085 45.100 -0.933 0.000 0.997 2 G HN 2.238 nan 8.290 nan 0.000 0.551 3 F N 1.299 121.376 119.950 0.212 0.000 2.881 3 F HA 0.640 5.171 4.527 0.008 0.000 0.343 3 F C 0.347 176.439 175.800 0.486 0.000 1.233 3 F CA -0.171 58.014 58.000 0.308 0.000 1.262 3 F CB -0.344 38.778 39.000 0.204 0.000 0.980 3 F HN 0.738 nan 8.300 nan 0.000 0.506 4 Q N 1.092 121.238 119.800 0.577 0.000 2.227 4 Q HA 0.704 5.048 4.340 0.007 0.000 0.245 4 Q C -1.339 174.717 176.000 0.094 0.000 0.926 4 Q CA -0.723 55.222 55.803 0.237 0.000 0.895 4 Q CB 2.223 30.950 28.738 -0.018 0.000 1.230 4 Q HN 0.575 nan 8.270 nan 0.000 0.450 5 L N 3.209 124.387 121.223 -0.074 0.000 2.319 5 L HA 0.345 4.689 4.340 0.007 0.000 0.281 5 L C -0.089 176.718 176.870 -0.104 0.000 1.005 5 L CA -0.593 54.241 54.840 -0.011 0.000 0.828 5 L CB 1.406 43.478 42.059 0.022 0.000 1.227 5 L HN 0.798 nan 8.230 nan 0.000 0.415 6 N N 1.026 119.682 118.700 -0.073 0.000 2.148 6 N HA -0.134 4.610 4.740 0.007 0.000 0.186 6 N C 0.906 176.262 175.510 -0.256 0.000 1.031 6 N CA 0.649 53.537 53.050 -0.270 0.000 0.848 6 N CB 0.058 38.314 38.487 -0.385 0.000 1.005 6 N HN 0.527 nan 8.380 nan 0.000 0.427 7 E N 0.967 121.069 120.200 -0.163 0.000 3.022 7 E HA -0.418 3.936 4.350 0.007 0.000 0.210 7 E C 1.421 177.973 176.600 -0.081 0.000 0.881 7 E CA 2.120 58.506 56.400 -0.023 0.000 1.524 7 E CB -1.468 28.278 29.700 0.076 0.000 1.544 7 E HN 0.574 nan 8.360 nan 0.000 0.432 8 F N 0.196 120.049 119.950 -0.162 0.000 2.893 8 F HA -0.349 4.183 4.527 0.008 0.000 0.415 8 F C 0.455 176.282 175.800 0.045 0.000 0.597 8 F CA 2.097 60.053 58.000 -0.074 0.000 0.744 8 F CB -1.399 37.535 39.000 -0.109 0.000 1.499 8 F HN 0.385 nan 8.300 nan 0.000 0.272 9 S N -0.940 114.259 115.700 -0.835 0.000 2.592 9 S HA 0.578 5.052 4.470 0.007 0.000 0.275 9 S C 0.317 174.726 174.600 -0.317 0.000 1.169 9 S CA -0.100 57.674 58.200 -0.710 0.000 0.958 9 S CB 1.432 63.862 63.200 -1.283 0.000 1.095 9 S HN 0.331 nan 8.310 nan 0.000 0.471 10 S N 2.820 118.367 115.700 -0.254 0.000 2.368 10 S HA -0.099 4.376 4.470 0.007 0.000 0.224 10 S C 2.241 176.701 174.600 -0.233 0.000 1.029 10 S CA 1.674 59.741 58.200 -0.223 0.000 0.988 10 S CB -0.494 62.538 63.200 -0.280 0.000 0.838 10 S HN 1.078 nan 8.310 nan 0.000 0.462 11 S N 1.428 116.973 115.700 -0.260 0.000 2.423 11 S HA -0.100 4.374 4.470 0.007 0.000 0.238 11 S C 1.822 176.298 174.600 -0.207 0.000 1.028 11 S CA 1.364 59.423 58.200 -0.236 0.000 1.000 11 S CB -0.800 62.260 63.200 -0.234 0.000 0.797 11 S HN 0.544 nan 8.310 nan 0.000 0.487 12 G N 0.486 109.162 108.800 -0.206 0.000 2.762 12 G HA2 0.223 4.187 3.960 0.007 0.000 0.209 12 G HA3 0.223 4.187 3.960 0.007 0.000 0.209 12 G C 1.137 175.692 174.900 -0.575 0.000 1.134 12 G CA 0.297 45.293 45.100 -0.174 0.000 0.781 12 G HN 0.437 nan 8.290 nan 0.000 0.528 13 L N 1.913 122.874 121.223 -0.437 0.000 2.187 13 L HA 0.127 4.471 4.340 0.007 0.000 0.213 13 L C 2.516 179.178 176.870 -0.347 0.000 1.100 13 L CA 2.017 56.541 54.840 -0.526 0.000 0.765 13 L CB -0.571 41.474 42.059 -0.023 0.000 0.904 13 L HN 0.125 nan 8.230 nan 0.000 0.437 14 G N -0.108 108.545 108.800 -0.245 0.000 2.443 14 G HA2 -0.212 3.753 3.960 0.007 0.000 0.219 14 G HA3 -0.212 3.753 3.960 0.007 0.000 0.219 14 G C 1.220 176.060 174.900 -0.100 0.000 1.131 14 G CA 0.549 45.569 45.100 -0.135 0.000 0.775 14 G HN 0.593 nan 8.290 nan 0.000 0.547 15 R N -0.430 119.979 120.500 -0.152 0.000 2.791 15 R HA 0.614 4.958 4.340 0.007 0.000 0.357 15 R C 0.869 177.081 176.300 -0.146 0.000 1.173 15 R CA 0.156 56.231 56.100 -0.043 0.000 1.060 15 R CB -0.107 30.305 30.300 0.187 0.000 1.406 15 R HN 0.224 nan 8.270 nan 0.000 0.580 16 A N 1.531 124.189 122.820 -0.270 0.000 2.624 16 A HA -0.286 4.038 4.320 0.007 0.000 0.302 16 A C -0.234 177.093 177.584 -0.429 0.000 1.504 16 A CA 0.935 52.772 52.037 -0.335 0.000 0.804 16 A CB -2.309 16.668 19.000 -0.039 0.000 1.020 16 A HN 0.731 nan 8.150 nan 0.000 0.444 17 Y N -1.764 118.463 120.300 -0.121 0.000 2.995 17 Y HA -0.192 4.363 4.550 0.007 0.000 0.201 17 Y C 0.898 176.766 175.900 -0.054 0.000 1.337 17 Y CA 0.902 58.959 58.100 -0.072 0.000 0.814 17 Y CB -1.994 36.381 38.460 -0.141 0.000 1.271 17 Y HN 1.292 nan 8.280 nan 0.000 0.390 18 S N 0.278 116.051 115.700 0.122 0.000 2.426 18 S HA 0.625 5.099 4.470 0.007 0.000 0.236 18 S C 0.782 175.525 174.600 0.239 0.000 1.368 18 S CA -0.231 58.057 58.200 0.146 0.000 1.154 18 S CB 1.239 64.490 63.200 0.085 0.000 1.037 18 S HN 1.566 nan 8.310 nan 0.000 0.481 19 G N 1.180 110.088 108.800 0.180 0.000 2.148 19 G HA2 -0.192 3.772 3.960 0.007 0.000 0.203 19 G HA3 -0.192 3.772 3.960 0.007 0.000 0.203 19 G C -0.314 174.655 174.900 0.116 0.000 0.993 19 G CA -0.599 44.599 45.100 0.164 0.000 0.661 19 G HN 0.633 nan 8.290 nan 0.000 0.518 20 E N 0.449 120.731 120.200 0.137 0.000 2.614 20 E HA 0.392 4.746 4.350 0.007 0.000 0.245 20 E C 1.260 177.902 176.600 0.070 0.000 1.039 20 E CA 1.334 57.817 56.400 0.138 0.000 0.948 20 E CB 0.276 30.134 29.700 0.263 0.000 0.937 20 E HN 1.511 nan 8.360 nan 0.000 0.498 21 G N 1.670 110.498 108.800 0.046 0.000 2.370 21 G HA2 -0.001 3.963 3.960 0.007 0.000 0.174 21 G HA3 -0.001 3.963 3.960 0.007 0.000 0.174 21 G C 0.474 175.395 174.900 0.035 0.000 1.002 21 G CA 0.063 45.186 45.100 0.038 0.000 0.730 21 G HN 0.698 nan 8.290 nan 0.000 0.497 22 A N -0.384 122.433 122.820 -0.004 0.000 2.631 22 A HA 0.645 4.969 4.320 0.007 0.000 0.258 22 A C 0.350 177.825 177.584 -0.181 0.000 1.027 22 A CA 0.620 52.634 52.037 -0.038 0.000 1.015 22 A CB 0.165 19.163 19.000 -0.003 0.000 1.206 22 A HN 1.018 nan 8.150 nan 0.000 0.556 23 I N 0.826 121.257 120.570 -0.232 0.000 2.998 23 I HA 0.534 4.709 4.170 0.007 0.000 0.338 23 I C 0.197 176.102 176.117 -0.354 0.000 1.413 23 I CA -0.522 60.473 61.300 -0.508 0.000 0.880 23 I CB 0.328 38.078 38.000 -0.416 0.000 2.051 23 I HN 0.237 nan 8.210 nan 0.000 0.561 24 A N 3.587 126.247 122.820 -0.267 0.000 2.450 24 A HA 0.492 4.816 4.320 0.007 0.000 0.255 24 A C -0.748 176.686 177.584 -0.250 0.000 1.096 24 A CA 0.316 52.275 52.037 -0.131 0.000 0.778 24 A CB -0.026 18.962 19.000 -0.021 0.000 1.031 24 A HN 0.743 nan 8.150 nan 0.000 0.494 25 D N 0.955 121.290 120.400 -0.108 0.000 2.130 25 D HA 0.322 4.966 4.640 0.007 0.000 0.134 25 D C -0.642 175.646 176.300 -0.020 0.000 1.051 25 D CA 0.302 54.226 54.000 -0.126 0.000 1.052 25 D CB -0.230 40.477 40.800 -0.156 0.000 3.248 25 D HN 0.651 nan 8.370 nan 0.000 0.561 26 D N 1.094 121.534 120.400 0.066 0.000 2.844 26 D HA -0.034 4.611 4.640 0.007 0.000 0.194 26 D C 0.819 177.137 176.300 0.031 0.000 0.922 26 D CA 1.601 55.605 54.000 0.008 0.000 0.981 26 D CB -1.742 39.007 40.800 -0.085 0.000 1.033 26 D HN 1.741 nan 8.370 nan 0.000 0.461 27 A N -0.242 122.711 122.820 0.221 0.000 5.585 27 A HA 0.196 4.520 4.320 0.007 0.000 0.295 27 A C 2.476 179.985 177.584 -0.125 0.000 1.985 27 A CA 3.138 55.176 52.037 0.002 0.000 0.716 27 A CB -2.034 16.844 19.000 -0.203 0.000 1.237 27 A HN 2.104 nan 8.150 nan 0.000 0.371 28 G N -0.321 108.305 108.800 -0.291 0.000 4.230 28 G HA2 -0.373 3.591 3.960 0.007 0.000 0.340 28 G HA3 -0.373 3.591 3.960 0.007 0.000 0.340 28 G C 0.608 175.222 174.900 -0.477 0.000 1.315 28 G CA 1.756 46.337 45.100 -0.866 0.000 1.033 28 G HN 2.719 nan 8.290 nan 0.000 0.741 29 N N 1.684 120.313 118.700 -0.118 0.000 2.944 29 N HA 0.302 5.046 4.740 0.007 0.000 0.288 29 N C 1.065 176.637 175.510 0.104 0.000 1.334 29 N CA 1.179 54.351 53.050 0.203 0.000 1.063 29 N CB 1.015 39.664 38.487 0.272 0.000 1.386 29 N HN 0.871 nan 8.380 nan 0.000 0.552 30 V N -0.200 119.751 119.914 0.062 0.000 2.581 30 V HA 0.070 4.194 4.120 0.007 0.000 0.240 30 V C 0.788 176.913 176.094 0.052 0.000 1.054 30 V CA 0.867 63.194 62.300 0.045 0.000 1.076 30 V CB -0.407 31.379 31.823 -0.063 0.000 0.748 30 V HN 0.632 nan 8.190 nan 0.000 0.474 31 S N 1.334 117.091 115.700 0.095 0.000 2.549 31 S HA 0.317 4.791 4.470 0.007 0.000 0.279 31 S C 0.801 175.348 174.600 -0.088 0.000 1.321 31 S CA 0.357 58.582 58.200 0.042 0.000 1.054 31 S CB 0.934 64.205 63.200 0.118 0.000 0.899 31 S HN 0.722 nan 8.310 nan 0.000 0.497 32 R N 0.819 121.229 120.500 -0.150 0.000 3.584 32 R HA -0.146 4.199 4.340 0.007 0.000 0.488 32 R C 0.710 176.935 176.300 -0.126 0.000 0.869 32 R CA 1.153 57.107 56.100 -0.243 0.000 1.325 32 R CB -1.810 28.192 30.300 -0.495 0.000 2.015 32 R HN 0.974 nan 8.270 nan 0.000 0.489 33 G N -1.622 107.152 108.800 -0.044 0.000 2.532 33 G HA2 0.358 4.322 3.960 0.007 0.000 0.198 33 G HA3 0.358 4.322 3.960 0.007 0.000 0.198 33 G C 1.207 176.144 174.900 0.061 0.000 1.301 33 G CA 0.908 46.020 45.100 0.019 0.000 0.651 33 G HN 0.844 nan 8.290 nan 0.000 0.972 34 G N 0.768 109.606 108.800 0.063 0.000 4.156 34 G HA2 -0.313 3.652 3.960 0.007 0.000 0.222 34 G HA3 -0.313 3.652 3.960 0.007 0.000 0.222 34 G C 1.650 176.633 174.900 0.139 0.000 1.624 34 G CA 1.311 46.472 45.100 0.102 0.000 1.618 34 G HN 1.514 nan 8.290 nan 0.000 0.769 35 G N -0.038 108.855 108.800 0.155 0.000 2.916 35 G HA2 0.304 4.268 3.960 0.007 0.000 0.205 35 G HA3 0.304 4.268 3.960 0.007 0.000 0.205 35 G C 1.356 176.358 174.900 0.169 0.000 1.163 35 G CA 0.922 46.136 45.100 0.189 0.000 0.821 35 G HN 0.477 nan 8.290 nan 0.000 0.515 36 L N 0.010 121.327 121.223 0.156 0.000 2.298 36 L HA 0.226 4.570 4.340 0.007 0.000 0.209 36 L C 2.766 179.803 176.870 0.277 0.000 1.084 36 L CA 0.497 55.445 54.840 0.180 0.000 0.816 36 L CB -0.862 41.306 42.059 0.182 0.000 0.967 36 L HN 0.242 nan 8.230 nan 0.000 0.460 37 I N 0.825 121.529 120.570 0.224 0.000 2.132 37 I HA -0.479 3.695 4.170 0.007 0.000 0.238 37 I C 2.527 178.831 176.117 0.312 0.000 1.012 37 I CA 2.437 63.867 61.300 0.216 0.000 1.288 37 I CB -1.043 37.015 38.000 0.098 0.000 0.997 37 I HN 0.380 nan 8.210 nan 0.000 0.402 38 T N -0.917 113.757 114.554 0.200 0.000 2.931 38 T HA -0.308 4.047 4.350 0.007 0.000 0.267 38 T C 1.313 176.084 174.700 0.118 0.000 1.133 38 T CA 1.784 63.973 62.100 0.148 0.000 1.115 38 T CB -0.570 68.376 68.868 0.130 0.000 0.808 38 T HN 0.424 nan 8.240 nan 0.000 0.561 39 M N -0.174 119.506 119.600 0.133 0.000 2.549 39 M HA 0.466 4.950 4.480 0.007 0.000 0.273 39 M C -1.146 174.974 176.300 -0.299 0.000 1.213 39 M CA -0.429 54.827 55.300 -0.074 0.000 0.976 39 M CB 0.149 32.654 32.600 -0.159 0.000 1.457 39 M HN 0.168 nan 8.290 nan 0.000 0.485 40 F N -0.853 119.086 119.950 -0.018 0.000 2.520 40 F HA 0.327 4.858 4.527 0.007 0.000 0.322 40 F C 0.558 176.350 175.800 -0.013 0.000 1.103 40 F CA -0.803 57.181 58.000 -0.027 0.000 0.926 40 F CB 1.436 40.410 39.000 -0.043 0.000 1.154 40 F HN -0.031 nan 8.300 nan 0.000 0.453 41 D N 0.478 120.949 120.400 0.118 0.000 2.290 41 D HA 0.035 4.679 4.640 0.007 0.000 0.224 41 D C 0.524 176.887 176.300 0.106 0.000 0.967 41 D CA 0.968 55.017 54.000 0.082 0.000 0.893 41 D CB 0.282 41.100 40.800 0.030 0.000 1.037 41 D HN 0.319 nan 8.370 nan 0.000 0.477 42 R N 0.849 121.420 120.500 0.118 0.000 2.637 42 R HA 0.527 4.871 4.340 0.007 0.000 0.291 42 R C -3.042 173.305 176.300 0.078 0.000 0.963 42 R CA -2.178 53.981 56.100 0.099 0.000 0.901 42 R CB 0.119 30.466 30.300 0.080 0.000 1.160 42 R HN -0.256 nan 8.270 nan 0.000 0.457 43 P HA -0.018 nan 4.420 nan 0.000 0.256 43 P C -0.830 176.363 177.300 -0.180 0.000 1.173 43 P CA 0.837 63.944 63.100 0.012 0.000 0.768 43 P CB 0.292 32.051 31.700 0.098 0.000 0.758 44 T N 4.736 119.221 114.554 -0.115 0.000 2.779 44 T HA 0.500 4.855 4.350 0.007 0.000 0.280 44 T C -0.693 173.912 174.700 -0.158 0.000 0.987 44 T CA -0.297 61.704 62.100 -0.165 0.000 0.966 44 T CB 0.420 69.283 68.868 -0.010 0.000 0.933 44 T HN 0.123 nan 8.240 nan 0.000 0.442 45 F N 2.782 122.473 119.950 -0.431 0.000 2.467 45 F HA 0.750 5.281 4.527 0.007 0.000 0.336 45 F C -0.481 175.233 175.800 -0.144 0.000 1.123 45 F CA -1.330 56.434 58.000 -0.393 0.000 0.964 45 F CB 1.527 40.119 39.000 -0.680 0.000 1.136 45 F HN 0.499 nan 8.300 nan 0.000 0.447 46 S N 4.404 120.079 115.700 -0.041 0.000 2.548 46 S HA 0.984 5.458 4.470 0.007 0.000 0.286 46 S C -1.185 173.436 174.600 0.034 0.000 1.098 46 S CA 0.109 58.159 58.200 -0.250 0.000 0.930 46 S CB 1.342 64.464 63.200 -0.131 0.000 1.070 46 S HN 1.383 nan 8.310 nan 0.000 0.480 47 A N 1.793 124.581 122.820 -0.053 0.000 2.568 47 A HA 1.043 5.367 4.320 0.007 0.000 0.291 47 A C 0.112 177.742 177.584 0.076 0.000 1.159 47 A CA -0.174 51.956 52.037 0.155 0.000 0.679 47 A CB 0.723 19.917 19.000 0.323 0.000 1.285 47 A HN 2.130 nan 8.150 nan 0.000 0.428 48 G N -2.069 106.786 108.800 0.092 0.000 2.350 48 G HA2 0.709 4.673 3.960 0.007 0.000 0.282 48 G HA3 0.709 4.673 3.960 0.007 0.000 0.282 48 G C -0.662 174.191 174.900 -0.077 0.000 1.314 48 G CA 0.398 45.515 45.100 0.027 0.000 0.915 48 G HN 2.500 nan 8.290 nan 0.000 0.499 49 A N -1.704 120.989 122.820 -0.211 0.000 2.606 49 A HA 0.853 5.177 4.320 0.007 0.000 0.293 49 A C -1.344 176.004 177.584 -0.393 0.000 1.082 49 A CA -0.252 51.517 52.037 -0.446 0.000 0.685 49 A CB 1.916 20.308 19.000 -1.014 0.000 1.284 49 A HN 1.844 nan 8.150 nan 0.000 0.408 50 V N 1.828 121.536 119.914 -0.343 0.000 2.350 50 V HA 0.303 4.428 4.120 0.007 0.000 0.285 50 V C -0.964 175.117 176.094 -0.022 0.000 1.014 50 V CA -0.378 61.840 62.300 -0.137 0.000 0.831 50 V CB 0.963 32.767 31.823 -0.031 0.000 1.000 50 V HN 0.803 nan 8.190 nan 0.000 0.433 51 Y N 6.452 126.763 120.300 0.017 0.000 2.335 51 Y HA 0.572 5.126 4.550 0.007 0.000 0.331 51 Y C -0.105 175.917 175.900 0.204 0.000 1.094 51 Y CA -0.555 57.659 58.100 0.190 0.000 1.253 51 Y CB 0.737 39.425 38.460 0.380 0.000 1.203 51 Y HN 0.530 nan 8.280 nan 0.000 0.508 52 I N 6.215 126.609 120.570 -0.293 0.000 2.389 52 I HA 0.187 4.361 4.170 0.007 0.000 0.288 52 I C -1.106 174.743 176.117 -0.447 0.000 0.999 52 I CA -0.694 60.462 61.300 -0.241 0.000 1.129 52 I CB 1.549 39.503 38.000 -0.077 0.000 1.288 52 I HN 0.553 nan 8.210 nan 0.000 0.444 53 D N 9.281 129.522 120.400 -0.266 0.000 2.462 53 D HA 0.351 4.995 4.640 0.007 0.000 0.249 53 D C -2.542 173.770 176.300 0.020 0.000 1.117 53 D CA -1.783 52.129 54.000 -0.146 0.000 0.900 53 D CB 1.405 42.195 40.800 -0.016 0.000 1.039 53 D HN 0.150 nan 8.370 nan 0.000 0.516 54 P HA 0.306 nan 4.420 nan 0.000 0.292 54 P C -0.964 176.341 177.300 0.009 0.000 1.283 54 P CA -0.585 62.512 63.100 -0.006 0.000 0.835 54 P CB 1.751 33.426 31.700 -0.042 0.000 1.017 55 D N 2.310 122.724 120.400 0.023 0.000 2.438 55 D HA 0.330 4.974 4.640 0.007 0.000 0.257 55 D C -1.000 175.295 176.300 -0.008 0.000 1.148 55 D CA -0.446 53.568 54.000 0.023 0.000 0.902 55 D CB 0.384 41.232 40.800 0.081 0.000 1.062 55 D HN -0.081 nan 8.370 nan 0.000 0.518 56 V N 3.447 123.335 119.914 -0.043 0.000 2.581 56 V HA 0.609 4.733 4.120 0.007 0.000 0.303 56 V C -0.291 175.759 176.094 -0.073 0.000 1.041 56 V CA -0.783 61.483 62.300 -0.056 0.000 0.907 56 V CB 1.903 33.681 31.823 -0.075 0.000 0.994 56 V HN 0.477 nan 8.190 nan 0.000 0.442 57 N N 3.580 122.252 118.700 -0.045 0.000 2.242 57 N HA 0.650 5.395 4.740 0.007 0.000 0.292 57 N C -1.494 174.016 175.510 0.000 0.000 1.125 57 N CA -0.694 52.332 53.050 -0.041 0.000 0.783 57 N CB 1.987 40.472 38.487 -0.004 0.000 1.558 57 N HN 0.348 nan 8.380 nan 0.000 0.472 58 I N 0.985 121.567 120.570 0.020 0.000 2.441 58 I HA 0.555 4.729 4.170 0.007 0.000 0.295 58 I C 0.017 176.249 176.117 0.191 0.000 0.994 58 I CA -0.580 60.795 61.300 0.126 0.000 1.144 58 I CB 1.264 39.374 38.000 0.183 0.000 1.314 58 I HN 0.741 nan 8.210 nan 0.000 0.445 59 S N 3.613 119.454 115.700 0.235 0.000 2.549 59 S HA 0.999 5.473 4.470 0.007 0.000 0.280 59 S C -0.467 174.286 174.600 0.255 0.000 1.109 59 S CA -0.273 58.056 58.200 0.215 0.000 0.905 59 S CB 2.727 66.011 63.200 0.140 0.000 1.081 59 S HN 1.261 nan 8.310 nan 0.000 0.477 60 G N 0.748 109.670 108.800 0.204 0.000 2.359 60 G HA2 0.455 4.419 3.960 0.007 0.000 0.293 60 G HA3 0.455 4.419 3.960 0.007 0.000 0.293 60 G C -1.352 173.606 174.900 0.096 0.000 1.300 60 G CA -0.325 44.861 45.100 0.143 0.000 0.888 60 G HN 1.085 nan 8.290 nan 0.000 0.541 61 T N -0.271 114.301 114.554 0.031 0.000 2.912 61 T HA 0.716 5.070 4.350 0.007 0.000 0.299 61 T C -0.261 174.422 174.700 -0.027 0.000 1.052 61 T CA -0.070 62.038 62.100 0.013 0.000 0.996 61 T CB 1.664 70.537 68.868 0.009 0.000 1.070 61 T HN 1.231 nan 8.240 nan 0.000 0.465 62 S N 1.723 117.414 115.700 -0.014 0.000 2.549 62 S HA 0.480 4.954 4.470 0.007 0.000 0.297 62 S C -1.817 172.739 174.600 -0.072 0.000 1.115 62 S CA -1.892 56.287 58.200 -0.036 0.000 1.059 62 S CB 1.076 64.318 63.200 0.070 0.000 1.046 62 S HN 0.319 nan 8.310 nan 0.000 0.506 63 P HA -0.217 nan 4.420 nan 0.000 0.219 63 P C 1.669 178.922 177.300 -0.079 0.000 1.151 63 P CA 2.027 65.056 63.100 -0.118 0.000 0.850 63 P CB -0.134 31.460 31.700 -0.176 0.000 0.784 64 S N -2.291 113.365 115.700 -0.072 0.000 2.365 64 S HA -0.087 4.387 4.470 0.007 0.000 0.221 64 S C 1.910 176.497 174.600 -0.021 0.000 1.037 64 S CA 1.806 59.985 58.200 -0.035 0.000 1.060 64 S CB -1.310 61.886 63.200 -0.008 0.000 0.974 64 S HN 0.331 nan 8.310 nan 0.000 0.427 65 G N 1.053 109.845 108.800 -0.014 0.000 3.967 65 G HA2 -0.012 3.953 3.960 0.007 0.000 0.210 65 G HA3 -0.012 3.953 3.960 0.007 0.000 0.210 65 G C 0.023 174.925 174.900 0.003 0.000 1.127 65 G CA -0.342 44.754 45.100 -0.006 0.000 0.887 65 G HN 0.500 nan 8.290 nan 0.000 0.367 66 R N 1.240 121.744 120.500 0.007 0.000 2.740 66 R HA 0.382 4.726 4.340 0.007 0.000 0.263 66 R C 0.511 176.820 176.300 0.015 0.000 0.997 66 R CA 0.905 57.012 56.100 0.012 0.000 1.108 66 R CB 0.444 30.748 30.300 0.006 0.000 0.969 66 R HN 0.327 nan 8.270 nan 0.000 0.431 67 S N 1.145 116.865 115.700 0.033 0.000 2.586 67 S HA 0.171 4.645 4.470 0.007 0.000 0.274 67 S C 0.917 175.559 174.600 0.070 0.000 1.281 67 S CA -0.808 57.427 58.200 0.059 0.000 1.035 67 S CB 0.653 63.902 63.200 0.083 0.000 0.962 67 S HN 0.441 nan 8.310 nan 0.000 0.512 68 L N 2.904 124.203 121.223 0.126 0.000 2.628 68 L HA 0.283 4.627 4.340 0.007 0.000 0.229 68 L C 1.034 178.205 176.870 0.500 0.000 1.137 68 L CA 0.363 55.345 54.840 0.236 0.000 0.909 68 L CB -1.163 41.103 42.059 0.345 0.000 1.137 68 L HN 0.718 nan 8.230 nan 0.000 0.470 69 K N 2.040 122.640 120.400 0.333 0.000 2.430 69 K HA 0.198 4.523 4.320 0.007 0.000 0.280 69 K C 0.014 176.801 176.600 0.312 0.000 1.063 69 K CA 0.054 56.508 56.287 0.278 0.000 1.071 69 K CB 0.490 33.090 32.500 0.167 0.000 0.899 69 K HN 0.172 nan 8.250 nan 0.000 0.473 70 A N 5.194 128.137 122.820 0.205 0.000 2.536 70 A HA 0.167 4.492 4.320 0.007 0.000 0.329 70 A C 0.209 177.742 177.584 -0.086 0.000 1.321 70 A CA -0.767 51.257 52.037 -0.021 0.000 0.804 70 A CB 0.569 19.454 19.000 -0.193 0.000 1.126 70 A HN 0.924 nan 8.150 nan 0.000 0.480 71 D N 1.230 121.597 120.400 -0.056 0.000 2.104 71 D HA -0.117 4.528 4.640 0.007 0.000 0.194 71 D C 0.459 176.699 176.300 -0.099 0.000 0.994 71 D CA 1.603 55.572 54.000 -0.051 0.000 0.830 71 D CB 0.328 41.114 40.800 -0.024 0.000 0.959 71 D HN 0.744 nan 8.370 nan 0.000 0.452 72 N N -1.201 117.405 118.700 -0.157 0.000 2.397 72 N HA 0.205 4.949 4.740 0.007 0.000 0.291 72 N C -0.170 175.177 175.510 -0.271 0.000 1.065 72 N CA -0.390 52.558 53.050 -0.170 0.000 0.884 72 N CB 1.339 39.766 38.487 -0.099 0.000 1.551 72 N HN -0.239 nan 8.380 nan 0.000 0.487 73 I N 1.266 121.651 120.570 -0.308 0.000 4.197 73 I HA 0.405 4.580 4.170 0.007 0.000 0.307 73 I C 0.791 176.779 176.117 -0.215 0.000 1.236 73 I CA -0.049 61.019 61.300 -0.386 0.000 1.321 73 I CB -0.414 37.161 38.000 -0.708 0.000 1.309 73 I HN 0.378 nan 8.210 nan 0.000 0.450 74 A N 3.863 126.592 122.820 -0.152 0.000 2.457 74 A HA 0.581 4.906 4.320 0.007 0.000 0.298 74 A C -2.330 175.215 177.584 -0.065 0.000 1.288 74 A CA -0.994 50.991 52.037 -0.087 0.000 0.956 74 A CB -0.999 17.962 19.000 -0.065 0.000 1.135 74 A HN 0.059 nan 8.150 nan 0.000 0.535 75 P HA 0.143 nan 4.420 nan 0.000 0.271 75 P C 0.948 178.236 177.300 -0.020 0.000 1.244 75 P CA -0.054 63.031 63.100 -0.025 0.000 0.793 75 P CB 0.389 32.083 31.700 -0.009 0.000 0.984 76 T N -1.758 112.793 114.554 -0.004 0.000 2.663 76 T HA 0.378 4.733 4.350 0.007 0.000 0.325 76 T C -0.058 174.636 174.700 -0.010 0.000 1.059 76 T CA -0.310 61.753 62.100 -0.062 0.000 1.039 76 T CB -0.150 68.744 68.868 0.043 0.000 0.996 76 T HN 0.495 nan 8.240 nan 0.000 0.539 77 A N 0.119 122.912 122.820 -0.044 0.000 2.408 77 A HA 0.501 4.825 4.320 0.007 0.000 0.295 77 A C 0.056 177.802 177.584 0.271 0.000 1.040 77 A CA -1.027 51.069 52.037 0.098 0.000 0.707 77 A CB 0.793 19.817 19.000 0.040 0.000 1.235 77 A HN 1.034 nan 8.150 nan 0.000 0.418 78 W N 2.941 124.311 121.300 0.116 0.000 2.514 78 W HA 0.250 4.914 4.660 0.007 0.000 0.307 78 W C -0.126 176.477 176.519 0.141 0.000 1.051 78 W CA 1.438 58.887 57.345 0.173 0.000 1.356 78 W CB -0.125 29.419 29.460 0.139 0.000 1.249 78 W HN 0.893 nan 8.180 nan 0.000 0.466 79 V N 1.585 121.553 119.914 0.090 0.000 4.394 79 V HA -0.211 3.913 4.120 0.007 0.000 0.413 79 V C -2.090 173.822 176.094 -0.304 0.000 0.674 79 V CA -0.011 62.248 62.300 -0.069 0.000 1.706 79 V CB -2.017 29.796 31.823 -0.017 0.000 2.080 79 V HN 0.208 nan 8.190 nan 0.000 0.482 80 P HA 0.565 nan 4.420 nan 0.000 0.284 80 P C -0.526 176.731 177.300 -0.071 0.000 1.292 80 P CA -0.325 62.642 63.100 -0.221 0.000 0.800 80 P CB 1.805 33.499 31.700 -0.010 0.000 1.188 81 N N -1.043 117.641 118.700 -0.028 0.000 2.902 81 N HA 0.744 5.488 4.740 0.007 0.000 0.268 81 N C -1.122 174.403 175.510 0.025 0.000 1.450 81 N CA -0.926 52.124 53.050 0.000 0.000 0.819 81 N CB 2.116 40.664 38.487 0.101 0.000 1.540 81 N HN 0.469 nan 8.380 nan 0.000 0.545 82 M N 0.732 120.266 119.600 -0.111 0.000 2.438 82 M HA 0.169 4.654 4.480 0.007 0.000 0.215 82 M C -2.429 173.772 176.300 -0.165 0.000 0.924 82 M CA -0.191 55.147 55.300 0.063 0.000 0.783 82 M CB 0.639 33.304 32.600 0.108 0.000 2.350 82 M HN 1.004 nan 8.290 nan 0.000 0.448 83 H N 3.536 122.731 119.070 0.209 0.000 2.834 83 H HA 0.736 5.296 4.556 0.007 0.000 0.369 83 H C -1.746 173.717 175.328 0.226 0.000 1.174 83 H CA -0.603 55.538 56.048 0.154 0.000 1.165 83 H CB 2.118 31.930 29.762 0.082 0.000 1.820 83 H HN 0.575 nan 8.280 nan 0.000 0.558 84 F N 1.765 121.712 119.950 -0.005 0.000 3.287 84 F HA 0.324 4.855 4.527 0.007 0.000 0.379 84 F C -1.542 173.994 175.800 -0.440 0.000 1.268 84 F CA -0.817 57.066 58.000 -0.195 0.000 1.220 84 F CB 0.866 39.719 39.000 -0.246 0.000 1.687 84 F HN 0.441 nan 8.300 nan 0.000 0.648 85 V N 5.888 125.699 119.914 -0.171 0.000 2.472 85 V HA 0.906 5.030 4.120 0.007 0.000 0.290 85 V C -0.910 174.825 176.094 -0.598 0.000 1.037 85 V CA 0.047 61.997 62.300 -0.584 0.000 0.908 85 V CB 1.472 32.804 31.823 -0.819 0.000 0.985 85 V HN 0.793 nan 8.190 nan 0.000 0.454 86 A N 8.471 130.775 122.820 -0.860 0.000 2.442 86 A HA 0.817 5.141 4.320 0.007 0.000 0.284 86 A C -2.958 174.432 177.584 -0.324 0.000 1.058 86 A CA -1.479 50.201 52.037 -0.596 0.000 0.738 86 A CB 1.744 20.233 19.000 -0.850 0.000 1.242 86 A HN 0.690 nan 8.150 nan 0.000 0.421 87 P HA 0.253 nan 4.420 nan 0.000 0.270 87 P C 0.203 177.591 177.300 0.147 0.000 1.223 87 P CA 0.039 63.184 63.100 0.074 0.000 0.785 87 P CB 1.196 32.961 31.700 0.108 0.000 0.923 88 I N -0.068 120.616 120.570 0.191 0.000 3.570 88 I HA 0.075 4.249 4.170 0.007 0.000 0.270 88 I C 1.695 177.901 176.117 0.148 0.000 1.162 88 I CA 0.399 61.821 61.300 0.203 0.000 1.413 88 I CB 0.168 38.310 38.000 0.237 0.000 1.437 88 I HN 0.500 nan 8.210 nan 0.000 0.457 89 N N -0.319 118.476 118.700 0.158 0.000 2.829 89 N HA 0.073 4.817 4.740 0.007 0.000 0.198 89 N C -0.697 174.876 175.510 0.106 0.000 1.697 89 N CA -0.081 53.045 53.050 0.127 0.000 1.137 89 N CB 0.934 39.508 38.487 0.145 0.000 2.368 89 N HN -0.197 nan 8.380 nan 0.000 0.325 90 D N -0.639 119.815 120.400 0.091 0.000 2.539 90 D HA 0.259 4.903 4.640 0.007 0.000 0.232 90 D C 0.259 176.568 176.300 0.015 0.000 1.256 90 D CA 0.231 54.264 54.000 0.055 0.000 0.810 90 D CB 0.961 41.789 40.800 0.047 0.000 1.090 90 D HN 0.320 nan 8.370 nan 0.000 0.519 91 Q N -0.915 118.872 119.800 -0.022 0.000 2.254 91 Q HA 0.224 4.569 4.340 0.007 0.000 0.259 91 Q C -0.252 175.331 176.000 -0.695 0.000 0.815 91 Q CA 0.395 56.008 55.803 -0.318 0.000 0.961 91 Q CB 1.731 30.227 28.738 -0.403 0.000 1.140 91 Q HN 0.129 nan 8.270 nan 0.000 0.502 92 F N -0.545 119.375 119.950 -0.049 0.000 2.629 92 F HA 0.761 5.292 4.527 0.007 0.000 0.316 92 F C 0.424 176.267 175.800 0.072 0.000 1.081 92 F CA -0.953 57.047 58.000 -0.000 0.000 0.954 92 F CB 2.256 41.224 39.000 -0.053 0.000 1.337 92 F HN -0.112 nan 8.300 nan 0.000 0.474 93 G N 0.102 109.093 108.800 0.318 0.000 2.547 93 G HA2 0.485 4.449 3.960 0.007 0.000 0.291 93 G HA3 0.485 4.449 3.960 0.007 0.000 0.291 93 G C -2.509 172.561 174.900 0.284 0.000 1.471 93 G CA -0.942 44.307 45.100 0.248 0.000 0.798 93 G HN 0.805 nan 8.290 nan 0.000 0.504 94 W N 0.390 121.695 121.300 0.008 0.000 2.962 94 W HA 0.867 5.531 4.660 0.006 0.000 0.341 94 W C -0.437 176.023 176.519 -0.098 0.000 1.155 94 W CA -1.354 55.977 57.345 -0.024 0.000 1.165 94 W CB 1.494 30.924 29.460 -0.050 0.000 1.435 94 W HN 1.267 nan 8.180 nan 0.000 0.546 95 G N -0.031 108.653 108.800 -0.193 0.000 2.690 95 G HA2 0.799 4.763 3.960 0.007 0.000 0.291 95 G HA3 0.799 4.763 3.960 0.007 0.000 0.291 95 G C -2.115 172.715 174.900 -0.116 0.000 1.403 95 G CA -0.376 44.467 45.100 -0.428 0.000 0.864 95 G HN 0.945 nan 8.290 nan 0.000 0.480 96 A N -0.358 122.373 122.820 -0.149 0.000 2.530 96 A HA 1.022 5.346 4.320 0.007 0.000 0.288 96 A C -0.223 177.384 177.584 0.038 0.000 1.172 96 A CA -0.013 52.050 52.037 0.042 0.000 0.733 96 A CB 1.767 20.839 19.000 0.121 0.000 1.320 96 A HN 2.440 nan 8.150 nan 0.000 0.419 97 S N -0.872 114.844 115.700 0.027 0.000 2.606 97 S HA 0.512 4.986 4.470 0.007 0.000 0.290 97 S C -1.485 173.063 174.600 -0.087 0.000 1.103 97 S CA -0.544 57.602 58.200 -0.091 0.000 0.870 97 S CB -0.025 63.123 63.200 -0.087 0.000 1.077 97 S HN 0.916 nan 8.310 nan 0.000 0.448 98 I N 3.152 123.630 120.570 -0.154 0.000 2.405 98 I HA 0.451 4.625 4.170 0.007 0.000 0.280 98 I C 0.295 176.356 176.117 -0.094 0.000 1.027 98 I CA -0.279 60.982 61.300 -0.065 0.000 1.161 98 I CB 1.342 39.338 38.000 -0.007 0.000 1.300 98 I HN 0.938 nan 8.210 nan 0.000 0.463 99 T N 0.527 115.044 114.554 -0.061 0.000 2.718 99 T HA 0.514 4.868 4.350 0.007 0.000 0.267 99 T C 0.024 174.711 174.700 -0.022 0.000 0.957 99 T CA -0.961 61.121 62.100 -0.029 0.000 1.025 99 T CB 1.908 70.767 68.868 -0.015 0.000 1.355 99 T HN 0.274 nan 8.240 nan 0.000 0.572 100 S N 0.850 116.534 115.700 -0.026 0.000 2.680 100 S HA 0.214 4.689 4.470 0.007 0.000 0.140 100 S C -0.450 174.102 174.600 -0.080 0.000 1.357 100 S CA -0.774 57.408 58.200 -0.031 0.000 1.201 100 S CB -1.130 62.075 63.200 0.008 0.000 1.547 100 S HN 0.702 nan 8.310 nan 0.000 0.411 101 N N 1.993 120.576 118.700 -0.195 0.000 2.542 101 N HA 0.235 4.980 4.740 0.007 0.000 0.234 101 N C -0.607 174.513 175.510 -0.650 0.000 1.257 101 N CA 0.081 52.890 53.050 -0.402 0.000 0.883 101 N CB -0.536 37.618 38.487 -0.554 0.000 1.197 101 N HN 0.588 nan 8.380 nan 0.000 0.488 102 Y N -1.595 118.716 120.300 0.020 0.000 2.573 102 Y HA 0.555 5.109 4.550 0.007 0.000 0.328 102 Y C 0.223 176.165 175.900 0.070 0.000 1.170 102 Y CA -1.082 57.082 58.100 0.108 0.000 1.078 102 Y CB 2.117 40.625 38.460 0.079 0.000 1.341 102 Y HN 0.259 nan 8.280 nan 0.000 0.459 103 G N 1.813 110.795 108.800 0.303 0.000 2.317 103 G HA2 0.454 4.418 3.960 0.007 0.000 0.445 103 G HA3 0.454 4.418 3.960 0.007 0.000 0.445 103 G C -2.578 172.356 174.900 0.056 0.000 1.486 103 G CA -0.545 44.590 45.100 0.058 0.000 0.991 103 G HN 1.108 nan 8.290 nan 0.000 0.660 104 L N -1.678 119.522 121.223 -0.038 0.000 2.600 104 L HA 1.072 5.416 4.340 0.007 0.000 0.257 104 L C 0.574 177.436 176.870 -0.013 0.000 1.048 104 L CA -0.442 54.400 54.840 0.002 0.000 0.869 104 L CB 0.556 42.627 42.059 0.020 0.000 1.482 104 L HN 1.966 nan 8.230 nan 0.000 0.408 105 A N -0.582 122.240 122.820 0.002 0.000 3.763 105 A HA 0.764 5.088 4.320 0.007 0.000 0.173 105 A C 0.168 177.747 177.584 -0.008 0.000 1.783 105 A CA 0.420 52.451 52.037 -0.009 0.000 1.617 105 A CB -0.819 18.170 19.000 -0.020 0.000 1.579 105 A HN 1.497 nan 8.150 nan 0.000 0.614 106 T N 0.577 115.113 114.554 -0.030 0.000 2.591 106 T HA -0.056 4.299 4.350 0.007 0.000 0.505 106 T C 0.088 174.794 174.700 0.010 0.000 0.818 106 T CA 0.555 62.645 62.100 -0.018 0.000 2.679 106 T CB -0.897 68.020 68.868 0.081 0.000 1.740 106 T HN 0.627 nan 8.240 nan 0.000 0.573 107 E N 0.983 121.123 120.200 -0.100 0.000 2.066 107 E HA 0.467 4.822 4.350 0.007 0.000 0.207 107 E C 0.537 177.168 176.600 0.052 0.000 0.937 107 E CA 0.357 56.728 56.400 -0.049 0.000 0.906 107 E CB 0.117 29.750 29.700 -0.112 0.000 0.986 107 E HN 0.717 nan 8.360 nan 0.000 0.490 108 F N 1.263 121.107 119.950 -0.178 0.000 2.134 108 F HA -0.180 4.351 4.527 0.007 0.000 0.495 108 F C 0.371 176.045 175.800 -0.211 0.000 1.259 108 F CA -0.481 57.342 58.000 -0.295 0.000 1.591 108 F CB -0.680 38.129 39.000 -0.318 0.000 2.539 108 F HN 0.046 nan 8.300 nan 0.000 0.726 109 N N 3.354 122.029 118.700 -0.042 0.000 2.329 109 N HA -0.044 4.700 4.740 0.007 0.000 0.237 109 N C 0.931 176.349 175.510 -0.153 0.000 1.258 109 N CA 0.744 53.752 53.050 -0.070 0.000 0.866 109 N CB 0.399 38.863 38.487 -0.039 0.000 1.102 109 N HN 0.647 nan 8.380 nan 0.000 0.440 110 D N -1.178 119.033 120.400 -0.316 0.000 2.390 110 D HA -0.083 4.561 4.640 0.007 0.000 0.235 110 D C 0.850 176.755 176.300 -0.659 0.000 1.040 110 D CA 0.598 54.099 54.000 -0.831 0.000 0.923 110 D CB 0.051 40.371 40.800 -0.800 0.000 0.886 110 D HN 0.433 nan 8.370 nan 0.000 0.532 111 T N -2.074 112.329 114.554 -0.252 0.000 2.675 111 T HA 0.440 4.794 4.350 0.007 0.000 0.241 111 T C -1.286 173.476 174.700 0.103 0.000 0.949 111 T CA -0.379 61.669 62.100 -0.087 0.000 1.077 111 T CB 0.073 68.919 68.868 -0.037 0.000 1.797 111 T HN 0.155 nan 8.240 nan 0.000 0.551 112 Y N -0.238 120.046 120.300 -0.027 0.000 2.749 112 Y HA 0.124 4.678 4.550 0.007 0.000 0.028 112 Y C -0.371 175.536 175.900 0.011 0.000 2.015 112 Y CA -0.199 57.911 58.100 0.018 0.000 1.247 112 Y CB -1.200 37.291 38.460 0.052 0.000 1.919 112 Y HN 0.970 nan 8.280 nan 0.000 0.282 113 A N 4.705 127.363 122.820 -0.271 0.000 2.520 113 A HA 0.474 4.798 4.320 0.007 0.000 0.235 113 A C 1.679 178.867 177.584 -0.659 0.000 1.065 113 A CA 0.979 52.870 52.037 -0.244 0.000 0.764 113 A CB -0.481 18.456 19.000 -0.105 0.000 1.002 113 A HN 2.591 nan 8.150 nan 0.000 0.502 114 G N 0.773 109.253 108.800 -0.533 0.000 2.175 114 G HA2 -0.111 3.853 3.960 0.007 0.000 0.244 114 G HA3 -0.111 3.853 3.960 0.007 0.000 0.244 114 G C 1.283 176.014 174.900 -0.282 0.000 0.982 114 G CA 0.858 45.424 45.100 -0.891 0.000 0.641 114 G HN 1.921 nan 8.290 nan 0.000 0.527 115 G N 0.636 109.423 108.800 -0.023 0.000 2.509 115 G HA2 0.115 4.079 3.960 0.007 0.000 0.218 115 G HA3 0.115 4.079 3.960 0.007 0.000 0.218 115 G C 1.776 176.717 174.900 0.068 0.000 1.124 115 G CA 1.900 47.076 45.100 0.126 0.000 0.776 115 G HN 0.859 nan 8.290 nan 0.000 0.547 116 S N -0.807 114.907 115.700 0.023 0.000 2.420 116 S HA -0.096 4.378 4.470 0.007 0.000 0.237 116 S C 1.376 176.004 174.600 0.047 0.000 1.023 116 S CA 1.224 59.465 58.200 0.069 0.000 0.991 116 S CB 0.016 63.293 63.200 0.128 0.000 0.792 116 S HN 0.255 nan 8.310 nan 0.000 0.488 117 V N 0.126 120.014 119.914 -0.044 0.000 2.792 117 V HA 0.615 4.739 4.120 0.007 0.000 0.360 117 V C 0.563 176.504 176.094 -0.255 0.000 1.306 117 V CA 0.439 62.703 62.300 -0.061 0.000 1.245 117 V CB 0.365 32.188 31.823 0.000 0.000 1.382 117 V HN 0.378 nan 8.190 nan 0.000 0.636 118 G N -0.944 107.683 108.800 -0.288 0.000 2.453 118 G HA2 0.278 4.242 3.960 0.007 0.000 0.184 118 G HA3 0.278 4.242 3.960 0.007 0.000 0.184 118 G C 1.145 175.940 174.900 -0.175 0.000 1.342 118 G CA 0.773 45.448 45.100 -0.708 0.000 0.771 118 G HN 0.809 nan 8.290 nan 0.000 0.956 119 G N 0.725 109.584 108.800 0.099 0.000 3.889 119 G HA2 -0.122 3.842 3.960 0.007 0.000 0.260 119 G HA3 -0.122 3.842 3.960 0.007 0.000 0.260 119 G C 0.535 175.613 174.900 0.296 0.000 0.899 119 G CA 1.768 47.089 45.100 0.368 0.000 0.756 119 G HN 0.906 nan 8.290 nan 0.000 1.407 120 T N -2.127 112.529 114.554 0.169 0.000 2.830 120 T HA 0.591 4.946 4.350 0.007 0.000 0.322 120 T C -1.335 173.397 174.700 0.054 0.000 1.501 120 T CA -0.011 62.166 62.100 0.128 0.000 1.036 120 T CB 2.156 71.096 68.868 0.120 0.000 1.379 120 T HN 0.484 nan 8.240 nan 0.000 0.493 121 T N 2.440 117.015 114.554 0.035 0.000 3.548 121 T HA 0.527 4.882 4.350 0.007 0.000 0.329 121 T C -1.827 172.849 174.700 -0.039 0.000 0.960 121 T CA -0.755 61.339 62.100 -0.010 0.000 1.041 121 T CB 0.950 69.828 68.868 0.017 0.000 1.065 121 T HN 0.553 nan 8.240 nan 0.000 0.459 122 D N 2.030 122.385 120.400 -0.075 0.000 2.780 122 D HA 0.672 5.316 4.640 0.007 0.000 0.242 122 D C -1.141 175.081 176.300 -0.130 0.000 1.135 122 D CA -0.597 53.354 54.000 -0.082 0.000 0.859 122 D CB 2.170 42.936 40.800 -0.057 0.000 1.530 122 D HN 0.315 nan 8.370 nan 0.000 0.493 123 L N 1.453 122.597 121.223 -0.130 0.000 2.568 123 L HA 0.370 4.714 4.340 0.007 0.000 0.262 123 L C -1.302 175.506 176.870 -0.103 0.000 0.980 123 L CA -0.295 54.451 54.840 -0.157 0.000 0.882 123 L CB 1.351 43.252 42.059 -0.263 0.000 1.198 123 L HN 0.354 nan 8.230 nan 0.000 0.425 124 E N 2.700 122.840 120.200 -0.099 0.000 2.231 124 E HA 0.684 5.038 4.350 0.007 0.000 0.277 124 E C -0.789 175.745 176.600 -0.110 0.000 0.999 124 E CA -0.665 55.692 56.400 -0.072 0.000 0.827 124 E CB 1.667 31.328 29.700 -0.065 0.000 1.101 124 E HN 0.498 nan 8.360 nan 0.000 0.393 125 T N 2.832 117.352 114.554 -0.058 0.000 3.186 125 T HA 0.195 4.549 4.350 0.007 0.000 0.320 125 T C -0.787 173.890 174.700 -0.039 0.000 0.955 125 T CA -0.529 61.529 62.100 -0.070 0.000 1.030 125 T CB 0.529 69.407 68.868 0.017 0.000 1.013 125 T HN 0.371 nan 8.240 nan 0.000 0.454 126 M N 4.348 123.912 119.600 -0.060 0.000 2.063 126 M HA 0.481 4.966 4.480 0.007 0.000 0.348 126 M C -0.547 175.738 176.300 -0.025 0.000 1.180 126 M CA -0.562 54.729 55.300 -0.015 0.000 1.059 126 M CB 0.317 32.933 32.600 0.028 0.000 1.544 126 M HN 0.385 nan 8.290 nan 0.000 0.447 127 N N 6.360 125.047 118.700 -0.021 0.000 2.527 127 N HA 0.307 5.051 4.740 0.007 0.000 0.236 127 N C -1.543 173.968 175.510 0.001 0.000 0.999 127 N CA -0.300 52.734 53.050 -0.027 0.000 0.935 127 N CB 0.497 38.943 38.487 -0.069 0.000 1.132 127 N HN 0.805 nan 8.380 nan 0.000 0.511 128 L N 2.771 124.032 121.223 0.063 0.000 2.369 128 L HA 0.256 4.601 4.340 0.007 0.000 0.279 128 L C 0.402 177.307 176.870 0.059 0.000 1.108 128 L CA -0.335 54.561 54.840 0.093 0.000 0.852 128 L CB 0.171 42.345 42.059 0.192 0.000 1.169 128 L HN 0.537 nan 8.230 nan 0.000 0.452 129 N N 5.271 124.004 118.700 0.054 0.000 2.342 129 N HA 0.471 5.216 4.740 0.007 0.000 0.293 129 N C -1.542 174.043 175.510 0.126 0.000 1.026 129 N CA -0.474 52.615 53.050 0.065 0.000 0.857 129 N CB 2.195 40.694 38.487 0.019 0.000 1.256 129 N HN 0.550 nan 8.380 nan 0.000 0.484 130 L N 2.233 123.568 121.223 0.187 0.000 2.415 130 L HA 0.536 4.880 4.340 0.007 0.000 0.268 130 L C -1.129 175.886 176.870 0.241 0.000 0.984 130 L CA -0.228 54.754 54.840 0.236 0.000 0.853 130 L CB 1.020 43.238 42.059 0.266 0.000 1.215 130 L HN 0.462 nan 8.230 nan 0.000 0.419 131 S N 2.266 118.094 115.700 0.214 0.000 2.600 131 S HA 0.944 5.419 4.470 0.007 0.000 0.300 131 S C -0.211 174.529 174.600 0.235 0.000 1.087 131 S CA -0.539 57.785 58.200 0.207 0.000 0.965 131 S CB 1.999 65.290 63.200 0.151 0.000 1.089 131 S HN 0.791 nan 8.310 nan 0.000 0.496 132 G N -0.268 108.676 108.800 0.240 0.000 2.659 132 G HA2 0.758 4.722 3.960 0.007 0.000 0.296 132 G HA3 0.758 4.722 3.960 0.007 0.000 0.296 132 G C -1.628 173.433 174.900 0.267 0.000 1.369 132 G CA -0.660 44.602 45.100 0.269 0.000 0.937 132 G HN 0.942 nan 8.290 nan 0.000 0.485 133 A N 0.472 123.459 122.820 0.278 0.000 2.549 133 A HA 0.768 5.092 4.320 0.007 0.000 0.297 133 A C -1.744 175.976 177.584 0.226 0.000 1.061 133 A CA -0.659 51.540 52.037 0.270 0.000 0.690 133 A CB 1.287 20.423 19.000 0.228 0.000 1.287 133 A HN 1.015 nan 8.150 nan 0.000 0.402 134 Y N 0.898 121.192 120.300 -0.010 0.000 2.453 134 Y HA 0.647 5.202 4.550 0.008 0.000 0.326 134 Y C 0.911 176.657 175.900 -0.257 0.000 1.186 134 Y CA -0.938 56.924 58.100 -0.397 0.000 1.200 134 Y CB 1.410 39.656 38.460 -0.356 0.000 1.247 134 Y HN 0.729 nan 8.280 nan 0.000 0.482 135 R N 6.040 126.739 120.500 0.330 0.000 2.700 135 R HA 0.156 4.500 4.340 0.007 0.000 0.399 135 R C 0.895 177.224 176.300 0.049 0.000 1.115 135 R CA -0.028 56.149 56.100 0.128 0.000 1.058 135 R CB -0.098 30.238 30.300 0.062 0.000 1.389 135 R HN 1.062 nan 8.270 nan 0.000 0.582 136 L N 0.635 121.643 121.223 -0.360 0.000 3.440 136 L HA -0.431 3.914 4.340 0.007 0.000 0.206 136 L C 0.333 177.148 176.870 -0.092 0.000 3.619 136 L CA 2.578 57.088 54.840 -0.550 0.000 1.200 136 L CB -0.543 41.049 42.059 -0.779 0.000 2.889 136 L HN 0.638 nan 8.230 nan 0.000 0.525 137 N N -1.590 117.083 118.700 -0.045 0.000 2.502 137 N HA 0.020 4.764 4.740 0.007 0.000 0.280 137 N C 0.846 176.398 175.510 0.069 0.000 1.223 137 N CA -0.080 52.994 53.050 0.039 0.000 0.966 137 N CB 0.314 38.840 38.487 0.065 0.000 1.203 137 N HN 0.506 nan 8.380 nan 0.000 0.565 138 N N -0.171 118.564 118.700 0.058 0.000 2.417 138 N HA -0.222 4.523 4.740 0.007 0.000 0.187 138 N C 0.359 175.887 175.510 0.030 0.000 1.027 138 N CA 1.483 54.560 53.050 0.044 0.000 0.891 138 N CB -0.241 38.269 38.487 0.038 0.000 0.956 138 N HN 0.653 nan 8.380 nan 0.000 0.442 139 A N -1.457 121.374 122.820 0.019 0.000 2.635 139 A HA 0.325 4.649 4.320 0.007 0.000 0.279 139 A C -0.934 176.458 177.584 -0.320 0.000 1.122 139 A CA -0.648 51.323 52.037 -0.111 0.000 0.965 139 A CB -0.002 18.906 19.000 -0.154 0.000 1.221 139 A HN 0.265 nan 8.150 nan 0.000 0.566 140 W N -0.010 121.286 121.300 -0.007 0.000 2.839 140 W HA 0.607 5.272 4.660 0.009 0.000 0.334 140 W C -0.501 176.087 176.519 0.115 0.000 1.064 140 W CA -0.172 57.224 57.345 0.085 0.000 1.236 140 W CB 2.137 31.648 29.460 0.086 0.000 1.405 140 W HN 0.091 nan 8.180 nan 0.000 0.478 141 S N 2.934 118.952 115.700 0.530 0.000 2.571 141 S HA 0.637 5.111 4.470 0.007 0.000 0.284 141 S C -1.170 173.899 174.600 0.781 0.000 1.128 141 S CA -0.894 57.562 58.200 0.425 0.000 0.970 141 S CB 1.123 64.476 63.200 0.255 0.000 1.039 141 S HN 0.324 nan 8.310 nan 0.000 0.485 142 F N 0.973 121.005 119.950 0.137 0.000 2.480 142 F HA 0.744 5.276 4.527 0.007 0.000 0.329 142 F C 0.912 176.817 175.800 0.175 0.000 1.091 142 F CA -1.063 57.029 58.000 0.153 0.000 0.972 142 F CB 2.286 41.346 39.000 0.100 0.000 1.150 142 F HN 0.781 nan 8.300 nan 0.000 0.467 143 G N 2.764 111.775 108.800 0.351 0.000 2.495 143 G HA2 0.721 4.686 3.960 0.007 0.000 0.318 143 G HA3 0.721 4.686 3.960 0.007 0.000 0.318 143 G C -1.960 173.107 174.900 0.279 0.000 1.257 143 G CA -0.612 44.658 45.100 0.283 0.000 0.962 143 G HN 0.543 nan 8.290 nan 0.000 0.483 144 L N 0.485 121.875 121.223 0.278 0.000 2.388 144 L HA 0.888 5.233 4.340 0.007 0.000 0.264 144 L C 0.241 177.279 176.870 0.281 0.000 0.998 144 L CA -0.484 54.538 54.840 0.303 0.000 0.817 144 L CB 2.749 44.982 42.059 0.289 0.000 1.338 144 L HN 0.847 nan 8.230 nan 0.000 0.414 145 G N 1.242 110.234 108.800 0.321 0.000 2.720 145 G HA2 0.483 4.448 3.960 0.007 0.000 0.295 145 G HA3 0.483 4.448 3.960 0.007 0.000 0.295 145 G C -2.353 172.773 174.900 0.377 0.000 1.437 145 G CA -0.448 44.828 45.100 0.293 0.000 0.886 145 G HN 0.296 nan 8.290 nan 0.000 0.509 146 F N 1.584 121.649 119.950 0.190 0.000 2.443 146 F HA 0.735 5.266 4.527 0.006 0.000 0.335 146 F C -0.777 175.126 175.800 0.171 0.000 1.104 146 F CA -1.164 56.959 58.000 0.205 0.000 1.013 146 F CB 1.999 41.099 39.000 0.167 0.000 1.136 146 F HN 0.293 nan 8.300 nan 0.000 0.470 147 N N 3.563 121.957 118.700 -0.509 0.000 2.258 147 N HA 0.606 5.350 4.740 0.007 0.000 0.299 147 N C -1.519 173.653 175.510 -0.563 0.000 1.047 147 N CA -0.627 52.197 53.050 -0.376 0.000 0.814 147 N CB 2.077 40.437 38.487 -0.211 0.000 1.413 147 N HN 0.696 nan 8.380 nan 0.000 0.478 148 A N 1.885 124.545 122.820 -0.266 0.000 2.399 148 A HA 0.495 4.819 4.320 0.007 0.000 0.327 148 A C -0.427 177.183 177.584 0.043 0.000 1.367 148 A CA -0.555 51.363 52.037 -0.198 0.000 0.842 148 A CB 0.048 19.060 19.000 0.020 0.000 1.142 148 A HN 0.384 nan 8.150 nan 0.000 0.495 149 V N 2.921 122.780 119.914 -0.092 0.000 2.509 149 V HA 0.329 4.453 4.120 0.007 0.000 0.284 149 V C -0.363 175.664 176.094 -0.111 0.000 1.047 149 V CA -0.231 62.030 62.300 -0.066 0.000 0.952 149 V CB 0.952 32.711 31.823 -0.107 0.000 0.988 149 V HN 0.751 nan 8.190 nan 0.000 0.469 150 Y N 3.647 123.642 120.300 -0.509 0.000 2.524 150 Y HA 0.816 5.370 4.550 0.007 0.000 0.344 150 Y C -0.231 175.374 175.900 -0.492 0.000 1.012 150 Y CA -0.961 56.597 58.100 -0.903 0.000 1.068 150 Y CB 1.930 39.340 38.460 -1.750 0.000 1.249 150 Y HN 0.763 nan 8.280 nan 0.000 0.468 151 A N 5.558 127.724 122.820 -1.090 0.000 2.540 151 A HA 0.748 5.073 4.320 0.007 0.000 0.297 151 A C -1.531 175.668 177.584 -0.641 0.000 1.056 151 A CA -0.995 50.610 52.037 -0.721 0.000 0.700 151 A CB 1.316 20.151 19.000 -0.275 0.000 1.280 151 A HN 0.834 nan 8.150 nan 0.000 0.398 152 R N 0.441 120.657 120.500 -0.472 0.000 2.668 152 R HA 0.880 5.225 4.340 0.007 0.000 0.279 152 R C -0.276 175.943 176.300 -0.135 0.000 0.976 152 R CA -0.216 55.736 56.100 -0.248 0.000 0.978 152 R CB 2.161 32.337 30.300 -0.208 0.000 1.133 152 R HN 1.275 nan 8.270 nan 0.000 0.484 153 A N 1.543 124.284 122.820 -0.132 0.000 2.594 153 A HA 0.549 4.874 4.320 0.007 0.000 0.296 153 A C -1.609 175.849 177.584 -0.210 0.000 1.061 153 A CA -0.765 51.151 52.037 -0.202 0.000 0.689 153 A CB 1.831 20.631 19.000 -0.333 0.000 1.280 153 A HN 0.638 nan 8.150 nan 0.000 0.406 154 K N 1.330 121.626 120.400 -0.175 0.000 2.464 154 K HA 0.812 5.136 4.320 0.007 0.000 0.253 154 K C -1.912 174.598 176.600 -0.151 0.000 0.933 154 K CA -0.604 55.596 56.287 -0.144 0.000 0.801 154 K CB 1.549 34.017 32.500 -0.054 0.000 1.271 154 K HN 0.640 nan 8.250 nan 0.000 0.430 155 I N 3.683 124.145 120.570 -0.180 0.000 2.529 155 I HA 0.249 4.423 4.170 0.007 0.000 0.284 155 I C -0.866 175.130 176.117 -0.203 0.000 1.088 155 I CA -0.618 60.563 61.300 -0.198 0.000 1.062 155 I CB 1.859 39.681 38.000 -0.297 0.000 1.218 155 I HN 0.551 nan 8.210 nan 0.000 0.442 156 E N 6.151 126.260 120.200 -0.151 0.000 2.256 156 E HA 0.666 5.020 4.350 0.007 0.000 0.267 156 E C -0.912 175.496 176.600 -0.320 0.000 0.892 156 E CA -1.026 55.213 56.400 -0.268 0.000 0.775 156 E CB 3.107 32.680 29.700 -0.212 0.000 1.207 156 E HN 0.332 nan 8.360 nan 0.000 0.420 157 R N 1.302 121.467 120.500 -0.559 0.000 2.707 157 R HA 0.579 4.923 4.340 0.007 0.000 0.272 157 R C -1.152 174.826 176.300 -0.537 0.000 1.011 157 R CA -0.748 55.164 56.100 -0.314 0.000 0.893 157 R CB 1.012 31.249 30.300 -0.104 0.000 1.233 157 R HN 0.406 nan 8.270 nan 0.000 0.464 158 F N -0.517 119.424 119.950 -0.016 0.000 2.613 158 F HA 0.630 5.161 4.527 0.007 0.000 0.314 158 F C 0.283 176.080 175.800 -0.005 0.000 1.075 158 F CA -1.360 56.631 58.000 -0.017 0.000 0.945 158 F CB 1.461 40.456 39.000 -0.008 0.000 1.310 158 F HN 0.557 nan 8.300 nan 0.000 0.467 159 A N 1.410 124.338 122.820 0.178 0.000 2.438 159 A HA 0.532 4.857 4.320 0.007 0.000 0.280 159 A C 0.714 178.367 177.584 0.115 0.000 1.160 159 A CA 0.410 52.509 52.037 0.103 0.000 0.821 159 A CB -0.786 18.239 19.000 0.042 0.000 1.101 159 A HN 0.989 nan 8.150 nan 0.000 0.515 160 G N 1.790 110.656 108.800 0.110 0.000 2.608 160 G HA2 0.193 4.157 3.960 0.007 0.000 0.212 160 G HA3 0.193 4.157 3.960 0.007 0.000 0.212 160 G C 0.742 175.694 174.900 0.086 0.000 1.572 160 G CA 0.513 45.660 45.100 0.079 0.000 1.064 160 G HN 0.753 nan 8.290 nan 0.000 0.556 161 D N -0.051 120.405 120.400 0.093 0.000 2.311 161 D HA -0.139 4.505 4.640 0.007 0.000 0.212 161 D C 2.379 178.729 176.300 0.084 0.000 0.972 161 D CA 0.385 54.433 54.000 0.079 0.000 0.887 161 D CB -0.434 40.416 40.800 0.083 0.000 0.915 161 D HN 0.325 nan 8.370 nan 0.000 0.497 162 L N 0.934 122.232 121.223 0.124 0.000 2.056 162 L HA -0.326 4.018 4.340 0.007 0.000 0.237 162 L C 2.760 179.671 176.870 0.067 0.000 1.106 162 L CA 2.206 57.104 54.840 0.096 0.000 0.829 162 L CB -1.561 40.566 42.059 0.114 0.000 0.924 162 L HN 0.277 nan 8.230 nan 0.000 0.447 163 G N -1.425 107.417 108.800 0.070 0.000 2.656 163 G HA2 -0.403 3.562 3.960 0.007 0.000 0.223 163 G HA3 -0.403 3.562 3.960 0.007 0.000 0.223 163 G C 1.299 176.230 174.900 0.052 0.000 1.130 163 G CA 1.533 46.675 45.100 0.070 0.000 0.758 163 G HN 0.401 nan 8.290 nan 0.000 0.608 164 Q N -0.129 119.694 119.800 0.039 0.000 1.856 164 Q HA -0.049 4.295 4.340 0.007 0.000 0.233 164 Q C 2.708 178.717 176.000 0.014 0.000 0.995 164 Q CA 1.750 57.567 55.803 0.023 0.000 0.877 164 Q CB -0.648 28.101 28.738 0.018 0.000 0.937 164 Q HN 0.436 nan 8.270 nan 0.000 0.423 165 L N -0.503 120.721 121.223 0.002 0.000 2.026 165 L HA -0.352 3.992 4.340 0.007 0.000 0.231 165 L C 2.263 179.130 176.870 -0.005 0.000 1.095 165 L CA 1.872 56.703 54.840 -0.016 0.000 0.810 165 L CB -1.761 40.273 42.059 -0.043 0.000 0.909 165 L HN 0.148 nan 8.230 nan 0.000 0.444 166 V N 0.019 119.940 119.914 0.011 0.000 2.218 166 V HA -0.425 3.699 4.120 0.007 0.000 0.251 166 V C 2.794 178.895 176.094 0.012 0.000 1.057 166 V CA 2.498 64.810 62.300 0.020 0.000 1.022 166 V CB -1.482 30.372 31.823 0.053 0.000 0.645 166 V HN 0.609 nan 8.190 nan 0.000 0.451 167 A N 0.374 123.206 122.820 0.019 0.000 1.884 167 A HA -0.203 4.121 4.320 0.007 0.000 0.219 167 A C 2.415 180.001 177.584 0.003 0.000 1.197 167 A CA 2.670 54.714 52.037 0.012 0.000 0.637 167 A CB -1.584 17.427 19.000 0.019 0.000 0.827 167 A HN 0.653 nan 8.150 nan 0.000 0.450 168 G N -1.236 107.565 108.800 0.001 0.000 2.628 168 G HA2 -0.357 3.607 3.960 0.007 0.000 0.217 168 G HA3 -0.357 3.607 3.960 0.007 0.000 0.217 168 G C 1.545 176.440 174.900 -0.008 0.000 1.240 168 G CA 1.568 46.665 45.100 -0.005 0.000 0.792 168 G HN 0.536 nan 8.290 nan 0.000 0.593 169 Q N 0.410 120.203 119.800 -0.011 0.000 2.047 169 Q HA -0.183 4.162 4.340 0.007 0.000 0.211 169 Q C 2.595 178.589 176.000 -0.011 0.000 1.005 169 Q CA 1.948 57.743 55.803 -0.013 0.000 0.866 169 Q CB -0.531 28.198 28.738 -0.015 0.000 0.938 169 Q HN 0.639 nan 8.270 nan 0.000 0.414 170 I N -0.666 119.898 120.570 -0.010 0.000 2.113 170 I HA -0.332 3.842 4.170 0.007 0.000 0.242 170 I C 1.969 178.080 176.117 -0.010 0.000 1.057 170 I CA 1.432 62.725 61.300 -0.011 0.000 1.314 170 I CB -0.380 37.611 38.000 -0.014 0.000 1.022 170 I HN 0.334 nan 8.210 nan 0.000 0.408 171 M N 0.291 119.886 119.600 -0.008 0.000 2.776 171 M HA -0.110 4.374 4.480 0.007 0.000 0.233 171 M C 1.129 177.425 176.300 -0.007 0.000 1.078 171 M CA 1.424 56.720 55.300 -0.006 0.000 1.058 171 M CB -0.548 32.049 32.600 -0.004 0.000 1.611 171 M HN 0.245 nan 8.290 nan 0.000 0.541 172 Q N -2.015 117.781 119.800 -0.008 0.000 2.103 172 Q HA 0.260 4.604 4.340 0.007 0.000 0.219 172 Q C -0.362 175.634 176.000 -0.008 0.000 0.784 172 Q CA -0.157 55.641 55.803 -0.008 0.000 1.014 172 Q CB 0.718 29.450 28.738 -0.009 0.000 1.183 172 Q HN 0.370 nan 8.270 nan 0.000 0.469 173 S N 0.510 116.206 115.700 -0.008 0.000 2.503 173 S HA 0.490 4.964 4.470 0.007 0.000 0.301 173 S C -2.793 171.804 174.600 -0.006 0.000 1.087 173 S CA -1.836 56.360 58.200 -0.007 0.000 1.042 173 S CB 1.457 64.652 63.200 -0.007 0.000 1.043 173 S HN -0.182 nan 8.310 nan 0.000 0.489 174 P HA 0.153 nan 4.420 nan 0.000 0.221 174 P C 0.235 177.532 177.300 -0.005 0.000 1.287 174 P CA 0.582 63.679 63.100 -0.004 0.000 1.317 174 P CB -0.470 31.228 31.700 -0.003 0.000 1.721 175 A N 1.615 124.432 122.820 -0.006 0.000 2.584 175 A HA 0.255 4.579 4.320 0.007 0.000 0.164 175 A C 1.802 179.381 177.584 -0.008 0.000 1.688 175 A CA 0.493 52.526 52.037 -0.007 0.000 1.136 175 A CB -0.634 18.361 19.000 -0.008 0.000 1.290 175 A HN 0.379 nan 8.150 nan 0.000 0.420 176 G N -0.436 108.360 108.800 -0.007 0.000 2.623 176 G HA2 0.148 4.112 3.960 0.007 0.000 0.214 176 G HA3 0.148 4.112 3.960 0.007 0.000 0.214 176 G C 1.057 175.954 174.900 -0.005 0.000 1.138 176 G CA 1.114 46.210 45.100 -0.006 0.000 0.794 176 G HN 0.335 nan 8.290 nan 0.000 0.535 177 Q N 0.616 120.414 119.800 -0.005 0.000 2.280 177 Q HA 0.160 4.505 4.340 0.007 0.000 0.201 177 Q C 0.668 176.666 176.000 -0.004 0.000 0.890 177 Q CA 0.059 55.860 55.803 -0.004 0.000 0.947 177 Q CB 0.382 29.118 28.738 -0.003 0.000 1.081 177 Q HN 0.430 nan 8.270 nan 0.000 0.502 178 T N -2.482 112.069 114.554 -0.005 0.000 2.771 178 T HA 0.228 4.583 4.350 0.007 0.000 0.281 178 T C 0.860 175.556 174.700 -0.006 0.000 0.982 178 T CA -0.775 61.322 62.100 -0.005 0.000 0.978 178 T CB 1.419 70.283 68.868 -0.006 0.000 0.930 178 T HN -0.075 nan 8.240 nan 0.000 0.447 179 Q N 1.569 121.366 119.800 -0.005 0.000 2.308 179 Q HA -0.207 4.137 4.340 0.007 0.000 0.209 179 Q C 1.804 177.799 176.000 -0.008 0.000 0.985 179 Q CA 1.464 57.264 55.803 -0.005 0.000 0.881 179 Q CB -0.227 28.509 28.738 -0.004 0.000 0.917 179 Q HN 0.948 nan 8.270 nan 0.000 0.443 180 Q N -0.161 119.634 119.800 -0.009 0.000 1.838 180 Q HA -0.071 4.273 4.340 0.007 0.000 0.242 180 Q C 2.041 178.030 176.000 -0.019 0.000 0.966 180 Q CA 1.227 57.023 55.803 -0.013 0.000 0.870 180 Q CB -0.500 28.231 28.738 -0.011 0.000 0.911 180 Q HN 0.327 nan 8.270 nan 0.000 0.434 181 G N 0.647 109.436 108.800 -0.019 0.000 2.545 181 G HA2 -0.382 3.583 3.960 0.007 0.000 0.222 181 G HA3 -0.382 3.583 3.960 0.007 0.000 0.222 181 G C 1.317 176.204 174.900 -0.020 0.000 1.126 181 G CA 1.298 46.384 45.100 -0.023 0.000 0.754 181 G HN 0.530 nan 8.290 nan 0.000 0.583 182 Q N -0.090 119.702 119.800 -0.014 0.000 2.014 182 Q HA -0.142 4.202 4.340 0.007 0.000 0.207 182 Q C 3.068 179.062 176.000 -0.011 0.000 0.993 182 Q CA 1.880 57.678 55.803 -0.010 0.000 0.850 182 Q CB -0.347 28.387 28.738 -0.007 0.000 0.916 182 Q HN 0.503 nan 8.270 nan 0.000 0.417 183 A N 0.341 123.154 122.820 -0.013 0.000 1.902 183 A HA -0.181 4.143 4.320 0.007 0.000 0.217 183 A C 1.974 179.545 177.584 -0.021 0.000 1.181 183 A CA 1.278 53.307 52.037 -0.012 0.000 0.623 183 A CB -0.736 18.256 19.000 -0.013 0.000 0.818 183 A HN 0.429 nan 8.150 nan 0.000 0.443 184 L N 0.023 121.226 121.223 -0.033 0.000 2.043 184 L HA -0.148 4.197 4.340 0.007 0.000 0.212 184 L C 2.608 179.455 176.870 -0.038 0.000 1.075 184 L CA 2.263 57.070 54.840 -0.055 0.000 0.752 184 L CB -1.082 40.935 42.059 -0.070 0.000 0.891 184 L HN 0.371 nan 8.230 nan 0.000 0.432 185 A N -0.267 122.540 122.820 -0.022 0.000 1.851 185 A HA -0.160 4.165 4.320 0.007 0.000 0.216 185 A C 2.488 180.074 177.584 0.003 0.000 1.195 185 A CA 2.575 54.607 52.037 -0.008 0.000 0.622 185 A CB -1.470 17.526 19.000 -0.006 0.000 0.831 185 A HN 0.646 nan 8.150 nan 0.000 0.444 186 A N -0.972 121.849 122.820 0.002 0.000 1.870 186 A HA -0.279 4.046 4.320 0.007 0.000 0.219 186 A C 2.309 179.904 177.584 0.020 0.000 1.286 186 A CA 3.180 55.223 52.037 0.009 0.000 0.682 186 A CB -1.815 17.189 19.000 0.006 0.000 0.844 186 A HN 0.508 nan 8.150 nan 0.000 0.460 187 T N 0.266 114.829 114.554 0.015 0.000 2.649 187 T HA -0.233 4.121 4.350 0.007 0.000 0.268 187 T C 2.130 176.873 174.700 0.072 0.000 1.036 187 T CA 2.637 64.758 62.100 0.034 0.000 1.157 187 T CB -0.801 68.069 68.868 0.003 0.000 0.861 187 T HN 0.810 nan 8.240 nan 0.000 0.445 188 A N 1.552 124.407 122.820 0.058 0.000 1.917 188 A HA -0.238 4.086 4.320 0.007 0.000 0.219 188 A C 2.152 179.788 177.584 0.086 0.000 1.182 188 A CA 2.294 54.389 52.037 0.096 0.000 0.633 188 A CB -1.029 18.004 19.000 0.054 0.000 0.819 188 A HN 0.664 nan 8.150 nan 0.000 0.448 189 N N -0.745 117.988 118.700 0.054 0.000 2.309 189 N HA -0.052 4.693 4.740 0.007 0.000 0.182 189 N C 1.713 177.252 175.510 0.048 0.000 1.018 189 N CA 0.715 53.792 53.050 0.044 0.000 0.876 189 N CB -0.246 38.258 38.487 0.029 0.000 0.972 189 N HN 0.512 nan 8.380 nan 0.000 0.434 190 G N 0.516 109.349 108.800 0.056 0.000 2.470 190 G HA2 -0.137 3.827 3.960 0.007 0.000 0.220 190 G HA3 -0.137 3.827 3.960 0.007 0.000 0.220 190 G C 0.480 175.414 174.900 0.056 0.000 1.121 190 G CA 0.255 45.387 45.100 0.053 0.000 0.766 190 G HN 0.135 nan 8.290 nan 0.000 0.553 191 I N 2.540 123.152 120.570 0.068 0.000 2.455 191 I HA 0.083 4.258 4.170 0.007 0.000 0.303 191 I C -0.282 175.860 176.117 0.042 0.000 1.180 191 I CA -1.080 60.249 61.300 0.049 0.000 1.469 191 I CB -0.169 37.855 38.000 0.040 0.000 1.480 191 I HN -0.093 nan 8.210 nan 0.000 0.669 192 D N 3.670 124.092 120.400 0.037 0.000 2.571 192 D HA -0.067 4.578 4.640 0.007 0.000 0.231 192 D C 1.565 177.888 176.300 0.038 0.000 1.133 192 D CA 0.377 54.396 54.000 0.033 0.000 0.862 192 D CB 0.790 41.605 40.800 0.026 0.000 1.179 192 D HN 0.597 nan 8.370 nan 0.000 0.474 193 S N 2.544 118.262 115.700 0.030 0.000 2.400 193 S HA -0.331 4.143 4.470 0.007 0.000 0.234 193 S C 0.913 175.528 174.600 0.026 0.000 1.049 193 S CA 1.579 59.797 58.200 0.030 0.000 1.039 193 S CB -0.549 62.660 63.200 0.016 0.000 0.856 193 S HN 0.661 nan 8.310 nan 0.000 0.465 194 N N 1.143 119.844 118.700 0.002 0.000 2.575 194 N HA 0.217 4.961 4.740 0.007 0.000 0.275 194 N C -1.044 174.534 175.510 0.113 0.000 1.202 194 N CA -0.238 52.791 53.050 -0.036 0.000 0.945 194 N CB 0.035 38.460 38.487 -0.103 0.000 1.247 194 N HN 0.145 nan 8.380 nan 0.000 0.510 195 T N -0.102 114.558 114.554 0.175 0.000 2.743 195 T HA 0.141 4.495 4.350 0.007 0.000 0.292 195 T C -0.008 174.827 174.700 0.225 0.000 0.972 195 T CA -0.745 61.450 62.100 0.158 0.000 0.967 195 T CB 1.125 70.026 68.868 0.056 0.000 0.926 195 T HN 0.230 nan 8.240 nan 0.000 0.459 196 K N 2.520 123.023 120.400 0.171 0.000 2.366 196 K HA -0.014 4.310 4.320 0.007 0.000 0.279 196 K C 1.260 177.721 176.600 -0.233 0.000 1.098 196 K CA 0.228 56.390 56.287 -0.209 0.000 1.087 196 K CB 0.187 32.516 32.500 -0.285 0.000 0.901 196 K HN 0.617 nan 8.250 nan 0.000 0.463 197 T N 2.008 116.405 114.554 -0.260 0.000 3.014 197 T HA 0.150 4.505 4.350 0.007 0.000 0.263 197 T C -0.206 174.383 174.700 -0.185 0.000 1.078 197 T CA 0.820 62.818 62.100 -0.169 0.000 1.135 197 T CB 0.145 68.966 68.868 -0.079 0.000 0.895 197 T HN 0.653 nan 8.240 nan 0.000 0.480 198 A N 0.338 122.983 122.820 -0.291 0.000 2.517 198 A HA 0.608 4.932 4.320 0.007 0.000 0.297 198 A C -1.650 175.723 177.584 -0.352 0.000 1.050 198 A CA -0.674 51.194 52.037 -0.282 0.000 0.694 198 A CB 1.052 19.933 19.000 -0.197 0.000 1.277 198 A HN 0.492 nan 8.150 nan 0.000 0.400 199 H N 1.539 120.307 119.070 -0.503 0.000 2.934 199 H HA 0.730 5.291 4.556 0.008 0.000 0.340 199 H C -2.048 173.095 175.328 -0.308 0.000 1.008 199 H CA -0.678 55.120 56.048 -0.417 0.000 1.317 199 H CB 0.962 30.497 29.762 -0.379 0.000 1.670 199 H HN 0.529 nan 8.280 nan 0.000 0.516 200 L N 5.415 126.236 121.223 -0.670 0.000 2.464 200 L HA 0.491 4.836 4.340 0.007 0.000 0.266 200 L C -0.941 175.589 176.870 -0.568 0.000 0.965 200 L CA -0.785 53.731 54.840 -0.540 0.000 0.833 200 L CB 1.896 43.747 42.059 -0.347 0.000 1.296 200 L HN 0.870 nan 8.230 nan 0.000 0.405 201 N N 1.058 119.466 118.700 -0.488 0.000 2.504 201 N HA 0.843 5.588 4.740 0.007 0.000 0.268 201 N C -0.975 174.406 175.510 -0.214 0.000 1.184 201 N CA -0.421 52.439 53.050 -0.318 0.000 0.875 201 N CB 2.815 41.180 38.487 -0.203 0.000 1.630 201 N HN 0.766 nan 8.380 nan 0.000 0.486 202 G N 0.641 109.345 108.800 -0.161 0.000 2.579 202 G HA2 0.407 4.371 3.960 0.007 0.000 0.292 202 G HA3 0.407 4.371 3.960 0.007 0.000 0.292 202 G C -2.060 172.939 174.900 0.165 0.000 1.484 202 G CA -0.713 44.394 45.100 0.013 0.000 0.813 202 G HN 0.580 nan 8.290 nan 0.000 0.515 203 N N 0.030 118.836 118.700 0.177 0.000 2.319 203 N HA 0.794 5.538 4.740 0.007 0.000 0.305 203 N C -0.610 174.942 175.510 0.069 0.000 1.103 203 N CA -0.480 52.620 53.050 0.084 0.000 0.815 203 N CB 2.180 40.735 38.487 0.114 0.000 1.288 203 N HN 0.688 nan 8.380 nan 0.000 0.493 204 Q N 0.288 120.003 119.800 -0.142 0.000 2.646 204 Q HA 0.337 4.681 4.340 0.007 0.000 0.260 204 Q C -2.123 173.767 176.000 -0.184 0.000 0.975 204 Q CA -0.503 55.200 55.803 -0.168 0.000 0.936 204 Q CB 0.447 28.886 28.738 -0.498 0.000 1.591 204 Q HN 0.582 nan 8.270 nan 0.000 0.412 205 W N 1.333 122.598 121.300 -0.058 0.000 2.260 205 W HA 0.875 5.539 4.660 0.006 0.000 0.366 205 W C 0.617 176.974 176.519 -0.270 0.000 1.315 205 W CA 0.244 57.511 57.345 -0.130 0.000 1.458 205 W CB 1.943 31.310 29.460 -0.155 0.000 1.255 205 W HN 0.771 nan 8.180 nan 0.000 0.671 206 G N 0.382 109.095 108.800 -0.144 0.000 2.732 206 G HA2 0.618 4.582 3.960 0.007 0.000 0.296 206 G HA3 0.618 4.582 3.960 0.007 0.000 0.296 206 G C -2.090 172.555 174.900 -0.424 0.000 1.448 206 G CA -0.858 44.145 45.100 -0.162 0.000 0.911 206 G HN 0.262 nan 8.290 nan 0.000 0.528 207 F N 0.026 119.997 119.950 0.035 0.000 2.631 207 F HA 0.928 5.459 4.527 0.006 0.000 0.350 207 F C 0.804 176.557 175.800 -0.079 0.000 1.080 207 F CA -0.211 57.743 58.000 -0.077 0.000 1.026 207 F CB 2.777 41.777 39.000 -0.000 0.000 1.347 207 F HN 0.901 nan 8.300 nan 0.000 0.501 208 G N -0.058 108.758 108.800 0.026 0.000 2.378 208 G HA2 0.253 4.217 3.960 0.007 0.000 0.302 208 G HA3 0.253 4.217 3.960 0.007 0.000 0.302 208 G C -1.618 173.316 174.900 0.057 0.000 1.669 208 G CA -1.225 43.932 45.100 0.095 0.000 0.920 208 G HN 0.773 nan 8.290 nan 0.000 0.697 209 W N 1.519 122.823 121.300 0.006 0.000 1.807 209 W HA 0.804 5.466 4.660 0.003 0.000 0.493 209 W C -0.017 176.487 176.519 -0.026 0.000 2.080 209 W CA 0.233 57.610 57.345 0.054 0.000 2.345 209 W CB -0.133 29.417 29.460 0.149 0.000 1.717 209 W HN 1.138 nan 8.180 nan 0.000 0.777 210 N N 0.044 118.807 118.700 0.106 0.000 4.454 210 N HA 0.426 5.170 4.740 0.007 0.000 0.201 210 N C -2.053 173.548 175.510 0.152 0.000 1.131 210 N CA -0.283 52.619 53.050 -0.246 0.000 0.964 210 N CB 0.999 39.330 38.487 -0.261 0.000 1.579 210 N HN 0.831 nan 8.380 nan 0.000 0.573 211 A N -0.027 122.845 122.820 0.086 0.000 2.530 211 A HA 1.033 5.357 4.320 0.007 0.000 0.288 211 A C -0.392 177.283 177.584 0.152 0.000 1.172 211 A CA -0.224 51.959 52.037 0.244 0.000 0.733 211 A CB 1.655 20.911 19.000 0.426 0.000 1.320 211 A HN 1.371 nan 8.150 nan 0.000 0.419 212 G N -0.846 108.056 108.800 0.171 0.000 2.667 212 G HA2 0.573 4.537 3.960 0.007 0.000 0.294 212 G HA3 0.573 4.537 3.960 0.007 0.000 0.294 212 G C -1.711 173.265 174.900 0.125 0.000 1.467 212 G CA -0.440 44.743 45.100 0.139 0.000 0.852 212 G HN 0.727 nan 8.290 nan 0.000 0.521 213 I N 0.583 121.218 120.570 0.109 0.000 2.545 213 I HA 0.552 4.727 4.170 0.007 0.000 0.292 213 I C -1.131 175.088 176.117 0.171 0.000 1.040 213 I CA -1.044 60.302 61.300 0.077 0.000 1.068 213 I CB 2.319 40.309 38.000 -0.017 0.000 1.251 213 I HN 0.405 nan 8.210 nan 0.000 0.424 214 L N 7.361 128.720 121.223 0.227 0.000 2.381 214 L HA 0.500 4.844 4.340 0.007 0.000 0.274 214 L C -1.894 175.053 176.870 0.129 0.000 0.988 214 L CA -0.333 54.621 54.840 0.190 0.000 0.824 214 L CB 1.411 43.571 42.059 0.169 0.000 1.263 214 L HN 0.564 nan 8.230 nan 0.000 0.410 215 Y N 4.539 124.742 120.300 -0.162 0.000 2.361 215 Y HA 0.557 5.111 4.550 0.006 0.000 0.337 215 Y C -0.995 174.784 175.900 -0.202 0.000 0.965 215 Y CA -0.758 57.030 58.100 -0.519 0.000 1.091 215 Y CB 1.648 39.583 38.460 -0.875 0.000 1.182 215 Y HN 0.734 nan 8.280 nan 0.000 0.450 216 E N 7.325 127.704 120.200 0.299 0.000 2.155 216 E HA 0.155 4.509 4.350 0.007 0.000 0.264 216 E C 0.204 176.928 176.600 0.207 0.000 0.886 216 E CA -0.525 55.987 56.400 0.187 0.000 0.752 216 E CB 2.841 32.597 29.700 0.094 0.000 1.133 216 E HN 0.805 nan 8.360 nan 0.000 0.414 217 L N 2.262 123.546 121.223 0.102 0.000 1.997 217 L HA -0.244 4.100 4.340 0.007 0.000 0.216 217 L C 0.253 177.189 176.870 0.110 0.000 1.074 217 L CA 2.331 57.222 54.840 0.084 0.000 0.763 217 L CB 0.019 42.116 42.059 0.063 0.000 0.890 217 L HN 0.815 nan 8.230 nan 0.000 0.434 218 D N -5.326 115.130 120.400 0.092 0.000 2.692 218 D HA 0.131 4.775 4.640 0.007 0.000 0.303 218 D C 0.346 176.681 176.300 0.059 0.000 1.278 218 D CA -0.718 53.322 54.000 0.067 0.000 0.852 218 D CB 0.923 41.756 40.800 0.053 0.000 1.375 218 D HN -0.392 nan 8.370 nan 0.000 0.453 219 K N -0.379 120.044 120.400 0.037 0.000 2.089 219 K HA -0.058 4.267 4.320 0.007 0.000 0.210 219 K C 1.155 177.781 176.600 0.044 0.000 1.048 219 K CA 1.782 58.083 56.287 0.023 0.000 0.926 219 K CB -0.438 32.063 32.500 0.002 0.000 0.714 219 K HN 0.456 nan 8.250 nan 0.000 0.448 220 N N 0.365 119.098 118.700 0.055 0.000 2.467 220 N HA -0.031 4.713 4.740 0.007 0.000 0.184 220 N C -0.563 175.016 175.510 0.115 0.000 1.106 220 N CA 0.317 53.421 53.050 0.090 0.000 0.892 220 N CB 0.090 38.594 38.487 0.028 0.000 0.969 220 N HN 0.145 nan 8.380 nan 0.000 0.454 221 N N 0.620 119.381 118.700 0.103 0.000 2.258 221 N HA 0.422 5.166 4.740 0.007 0.000 0.299 221 N C -0.737 174.839 175.510 0.111 0.000 1.047 221 N CA -0.388 52.717 53.050 0.091 0.000 0.814 221 N CB 1.932 40.485 38.487 0.109 0.000 1.413 221 N HN -0.034 nan 8.380 nan 0.000 0.478 222 R N 0.890 121.380 120.500 -0.017 0.000 2.764 222 R HA 0.584 4.929 4.340 0.007 0.000 0.270 222 R C -1.470 174.613 176.300 -0.361 0.000 1.014 222 R CA -0.817 55.280 56.100 -0.005 0.000 0.904 222 R CB 1.705 32.018 30.300 0.021 0.000 1.236 222 R HN 0.478 nan 8.270 nan 0.000 0.466 223 Y N -0.737 119.565 120.300 0.004 0.000 2.552 223 Y HA 0.708 5.262 4.550 0.007 0.000 0.337 223 Y C -0.678 175.256 175.900 0.057 0.000 1.094 223 Y CA -0.857 57.263 58.100 0.033 0.000 1.028 223 Y CB 2.606 41.036 38.460 -0.050 0.000 1.321 223 Y HN 0.797 nan 8.280 nan 0.000 0.456 224 A N 1.827 124.777 122.820 0.216 0.000 2.572 224 A HA 0.832 5.156 4.320 0.007 0.000 0.295 224 A C -2.460 175.230 177.584 0.176 0.000 1.072 224 A CA -0.663 51.481 52.037 0.179 0.000 0.691 224 A CB 1.863 20.943 19.000 0.133 0.000 1.291 224 A HN 0.659 nan 8.150 nan 0.000 0.404 225 L N 1.779 123.107 121.223 0.174 0.000 2.372 225 L HA 0.730 5.074 4.340 0.007 0.000 0.273 225 L C 0.140 177.133 176.870 0.204 0.000 0.989 225 L CA 0.349 55.304 54.840 0.191 0.000 0.841 225 L CB 1.679 43.845 42.059 0.178 0.000 1.225 225 L HN 0.990 nan 8.230 nan 0.000 0.414 226 T N 1.645 116.332 114.554 0.222 0.000 2.912 226 T HA 0.668 5.022 4.350 0.007 0.000 0.288 226 T C -1.229 173.574 174.700 0.173 0.000 1.030 226 T CA -0.588 61.605 62.100 0.155 0.000 1.020 226 T CB 1.662 70.558 68.868 0.046 0.000 1.056 226 T HN 0.472 nan 8.240 nan 0.000 0.480 227 Y N 1.019 121.218 120.300 -0.169 0.000 2.401 227 Y HA 0.606 5.163 4.550 0.011 0.000 0.330 227 Y C -0.828 174.751 175.900 -0.534 0.000 1.071 227 Y CA -1.099 56.706 58.100 -0.493 0.000 1.049 227 Y CB 1.728 39.799 38.460 -0.649 0.000 1.239 227 Y HN 1.010 nan 8.280 nan 0.000 0.437 228 R N 4.428 124.087 120.500 -1.401 0.000 2.393 228 R HA 0.596 4.940 4.340 0.007 0.000 0.315 228 R C -0.522 174.860 176.300 -1.531 0.000 0.952 228 R CA -0.458 54.951 56.100 -1.150 0.000 0.842 228 R CB 1.078 30.976 30.300 -0.669 0.000 1.163 228 R HN 0.834 nan 8.270 nan 0.000 0.450 229 S N 2.243 117.147 115.700 -1.326 0.000 2.608 229 S HA 0.048 4.523 4.470 0.007 0.000 0.261 229 S C 0.312 174.628 174.600 -0.473 0.000 1.314 229 S CA -0.702 56.963 58.200 -0.891 0.000 0.992 229 S CB 1.087 63.886 63.200 -0.668 0.000 0.935 229 S HN 0.769 nan 8.310 nan 0.000 0.564 230 E N -0.580 119.468 120.200 -0.253 0.000 2.435 230 E HA 0.308 4.663 4.350 0.007 0.000 0.256 230 E C -1.158 175.375 176.600 -0.112 0.000 1.245 230 E CA -0.482 55.822 56.400 -0.160 0.000 0.989 230 E CB 0.450 30.110 29.700 -0.067 0.000 0.983 230 E HN 0.503 nan 8.360 nan 0.000 0.480 231 V N 3.084 122.943 119.914 -0.092 0.000 2.670 231 V HA 0.140 4.264 4.120 0.007 0.000 0.258 231 V C -0.893 175.177 176.094 -0.040 0.000 0.906 231 V CA -0.726 61.540 62.300 -0.058 0.000 0.887 231 V CB 0.860 32.633 31.823 -0.084 0.000 1.059 231 V HN 0.605 nan 8.190 nan 0.000 0.484 232 K N 3.777 124.181 120.400 0.007 0.000 2.419 232 K HA 0.347 4.672 4.320 0.007 0.000 0.282 232 K C -0.330 176.273 176.600 0.005 0.000 1.056 232 K CA 0.327 56.629 56.287 0.025 0.000 1.035 232 K CB 0.768 33.302 32.500 0.056 0.000 0.921 232 K HN 0.535 nan 8.250 nan 0.000 0.472 233 I N 4.019 124.569 120.570 -0.034 0.000 2.307 233 I HA 0.027 4.201 4.170 0.007 0.000 0.287 233 I C -0.097 175.941 176.117 -0.130 0.000 1.054 233 I CA -0.455 60.740 61.300 -0.176 0.000 1.218 233 I CB 0.781 38.556 38.000 -0.374 0.000 1.398 233 I HN 0.431 nan 8.210 nan 0.000 0.475 234 D N 7.532 127.902 120.400 -0.050 0.000 2.608 234 D HA 0.122 4.766 4.640 0.007 0.000 0.224 234 D C 0.151 176.497 176.300 0.076 0.000 1.123 234 D CA 0.098 54.142 54.000 0.073 0.000 1.030 234 D CB 0.037 40.907 40.800 0.116 0.000 1.093 234 D HN 0.188 nan 8.370 nan 0.000 0.497 235 F N 1.393 121.374 119.950 0.053 0.000 2.628 235 F HA -0.076 4.456 4.527 0.007 0.000 0.362 235 F C 1.398 177.167 175.800 -0.051 0.000 1.148 235 F CA 0.321 58.321 58.000 -0.001 0.000 1.352 235 F CB 0.488 39.466 39.000 -0.036 0.000 1.081 235 F HN -0.043 nan 8.300 nan 0.000 0.605 236 K N 2.076 122.514 120.400 0.063 0.000 2.675 236 K HA 0.570 4.895 4.320 0.007 0.000 0.224 236 K C -0.543 175.970 176.600 -0.144 0.000 1.003 236 K CA -0.190 55.936 56.287 -0.268 0.000 1.034 236 K CB 0.925 33.288 32.500 -0.228 0.000 1.218 236 K HN 0.669 nan 8.250 nan 0.000 0.507 237 G N 1.542 110.249 108.800 -0.155 0.000 3.247 237 G HA2 0.415 4.379 3.960 0.007 0.000 0.199 237 G HA3 0.415 4.379 3.960 0.007 0.000 0.199 237 G C -1.103 173.736 174.900 -0.101 0.000 1.172 237 G CA -0.724 44.321 45.100 -0.092 0.000 0.844 237 G HN 0.476 nan 8.290 nan 0.000 0.619 238 N N -0.933 117.705 118.700 -0.103 0.000 2.404 238 N HA 0.626 5.371 4.740 0.007 0.000 0.297 238 N C -1.742 173.709 175.510 -0.098 0.000 1.163 238 N CA -0.305 52.699 53.050 -0.077 0.000 0.864 238 N CB 2.358 40.810 38.487 -0.057 0.000 1.247 238 N HN 0.562 nan 8.380 nan 0.000 0.510 239 Y N -0.405 119.801 120.300 -0.157 0.000 2.609 239 Y HA 0.607 5.162 4.550 0.008 0.000 0.336 239 Y C -1.520 174.351 175.900 -0.047 0.000 1.129 239 Y CA -0.563 57.441 58.100 -0.160 0.000 1.040 239 Y CB 1.438 39.836 38.460 -0.104 0.000 1.310 239 Y HN 0.725 nan 8.280 nan 0.000 0.460 240 S N 1.834 116.732 115.700 -1.337 0.000 2.709 240 S HA 0.411 4.885 4.470 0.007 0.000 0.305 240 S C -1.603 172.564 174.600 -0.722 0.000 0.974 240 S CA -0.779 56.959 58.200 -0.769 0.000 0.837 240 S CB 0.514 63.566 63.200 -0.248 0.000 1.032 240 S HN 0.928 nan 8.310 nan 0.000 0.461 241 S N 0.139 115.570 115.700 -0.448 0.000 2.503 241 S HA 0.577 5.052 4.470 0.007 0.000 0.301 241 S C -0.279 174.226 174.600 -0.158 0.000 1.087 241 S CA -0.562 57.477 58.200 -0.268 0.000 1.042 241 S CB 1.261 64.383 63.200 -0.130 0.000 1.043 241 S HN 0.657 nan 8.310 nan 0.000 0.489 242 D N 2.499 122.812 120.400 -0.144 0.000 2.349 242 D HA 0.235 4.880 4.640 0.007 0.000 0.224 242 D C 0.110 176.367 176.300 -0.072 0.000 1.029 242 D CA 0.274 54.218 54.000 -0.093 0.000 0.879 242 D CB 0.053 40.805 40.800 -0.079 0.000 0.906 242 D HN 0.401 nan 8.370 nan 0.000 0.528 243 L N 0.949 122.110 121.223 -0.104 0.000 2.436 243 L HA 0.117 4.461 4.340 0.007 0.000 0.265 243 L C 0.861 177.731 176.870 0.001 0.000 1.168 243 L CA -0.610 54.152 54.840 -0.130 0.000 0.815 243 L CB 0.449 42.307 42.059 -0.335 0.000 1.109 243 L HN 0.089 nan 8.230 nan 0.000 0.462 244 N N 2.355 121.120 118.700 0.108 0.000 2.492 244 N HA -0.036 4.708 4.740 0.007 0.000 0.262 244 N C 1.090 176.724 175.510 0.207 0.000 1.202 244 N CA -0.085 53.063 53.050 0.163 0.000 0.926 244 N CB 0.874 39.478 38.487 0.194 0.000 1.078 244 N HN 0.535 nan 8.380 nan 0.000 0.454 245 R N 2.732 123.318 120.500 0.143 0.000 2.332 245 R HA -0.177 4.167 4.340 0.007 0.000 0.239 245 R C 1.475 177.881 176.300 0.177 0.000 1.160 245 R CA 1.301 57.490 56.100 0.148 0.000 1.020 245 R CB -0.647 29.718 30.300 0.109 0.000 0.859 245 R HN 0.525 nan 8.270 nan 0.000 0.478 246 A N 2.021 124.948 122.820 0.178 0.000 1.845 246 A HA -0.133 4.192 4.320 0.007 0.000 0.215 246 A C 1.833 179.497 177.584 0.133 0.000 1.195 246 A CA 1.239 53.349 52.037 0.121 0.000 0.616 246 A CB -0.803 18.203 19.000 0.009 0.000 0.832 246 A HN 0.303 nan 8.150 nan 0.000 0.443 247 F N 0.834 120.774 119.950 -0.017 0.000 2.204 247 F HA -0.211 4.321 4.527 0.007 0.000 0.301 247 F C 1.169 177.010 175.800 0.069 0.000 1.058 247 F CA 1.149 59.113 58.000 -0.060 0.000 1.313 247 F CB -1.075 37.911 39.000 -0.023 0.000 1.051 247 F HN 0.256 nan 8.300 nan 0.000 0.505 248 N N 0.945 119.835 118.700 0.317 0.000 2.479 248 N HA -0.037 4.707 4.740 0.007 0.000 0.257 248 N C 0.229 175.930 175.510 0.319 0.000 1.232 248 N CA 0.234 53.446 53.050 0.271 0.000 0.920 248 N CB 0.120 38.727 38.487 0.199 0.000 1.105 248 N HN 0.123 nan 8.380 nan 0.000 0.444 249 N N 0.238 119.076 118.700 0.231 0.000 2.829 249 N HA -0.214 4.530 4.740 0.007 0.000 0.250 249 N C -0.903 174.669 175.510 0.103 0.000 1.090 249 N CA 0.845 53.977 53.050 0.137 0.000 0.781 249 N CB -1.343 37.177 38.487 0.056 0.000 1.124 249 N HN 0.618 nan 8.380 nan 0.000 0.559 250 Y N 0.149 120.479 120.300 0.050 0.000 2.658 250 Y HA 0.309 4.863 4.550 0.007 0.000 0.276 250 Y C 1.755 177.675 175.900 0.034 0.000 1.167 250 Y CA 0.255 58.376 58.100 0.034 0.000 1.230 250 Y CB 0.421 38.900 38.460 0.032 0.000 1.144 250 Y HN 0.225 nan 8.280 nan 0.000 0.529 251 G N 0.946 109.833 108.800 0.145 0.000 2.269 251 G HA2 -0.318 3.646 3.960 0.007 0.000 0.277 251 G HA3 -0.318 3.646 3.960 0.007 0.000 0.277 251 G C -0.242 174.715 174.900 0.096 0.000 1.008 251 G CA 0.577 45.731 45.100 0.090 0.000 0.774 251 G HN 0.250 nan 8.290 nan 0.000 0.511 252 L N -2.649 118.654 121.223 0.132 0.000 2.399 252 L HA 0.719 5.063 4.340 0.007 0.000 0.265 252 L C -0.357 176.568 176.870 0.091 0.000 1.089 252 L CA -2.555 52.352 54.840 0.111 0.000 0.802 252 L CB -0.708 41.432 42.059 0.135 0.000 1.180 252 L HN -0.124 nan 8.230 nan 0.000 0.454 253 P HA -0.187 nan 4.420 nan 0.000 0.212 253 P C 0.773 178.116 177.300 0.071 0.000 1.174 253 P CA 0.887 64.021 63.100 0.057 0.000 0.934 253 P CB -0.001 31.735 31.700 0.060 0.000 0.791 254 I N 0.536 121.158 120.570 0.088 0.000 3.467 254 I HA -0.160 4.014 4.170 0.007 0.000 0.340 254 I C -2.110 174.070 176.117 0.104 0.000 1.165 254 I CA -0.837 60.514 61.300 0.085 0.000 1.746 254 I CB -0.043 38.004 38.000 0.079 0.000 1.220 254 I HN -0.007 nan 8.210 nan 0.000 0.433 255 P HA 0.010 nan 4.420 nan 0.000 0.265 255 P C -0.560 176.868 177.300 0.215 0.000 1.193 255 P CA 0.009 63.236 63.100 0.211 0.000 0.765 255 P CB 0.334 32.267 31.700 0.389 0.000 0.823 256 T N 2.887 117.566 114.554 0.208 0.000 2.466 256 T HA 0.064 4.418 4.350 0.007 0.000 0.234 256 T C 0.720 175.586 174.700 0.276 0.000 1.069 256 T CA 0.318 62.546 62.100 0.213 0.000 1.271 256 T CB -0.483 68.477 68.868 0.153 0.000 1.048 256 T HN 0.455 nan 8.240 nan 0.000 0.487 257 A N 3.862 126.786 122.820 0.173 0.000 2.386 257 A HA 0.510 4.834 4.320 0.007 0.000 0.248 257 A C 1.362 179.022 177.584 0.127 0.000 1.082 257 A CA -0.159 51.941 52.037 0.105 0.000 0.789 257 A CB 0.278 19.322 19.000 0.074 0.000 1.025 257 A HN 0.938 nan 8.150 nan 0.000 0.490 258 T N -1.890 112.701 114.554 0.062 0.000 3.275 258 T HA 0.451 4.806 4.350 0.007 0.000 0.298 258 T C 0.964 175.683 174.700 0.031 0.000 0.988 258 T CA 0.886 63.026 62.100 0.066 0.000 0.936 258 T CB -0.386 68.506 68.868 0.041 0.000 1.159 258 T HN 2.424 nan 8.240 nan 0.000 0.519 259 G N 1.258 110.074 108.800 0.027 0.000 2.323 259 G HA2 0.139 4.103 3.960 0.007 0.000 0.292 259 G HA3 0.139 4.103 3.960 0.007 0.000 0.292 259 G C 1.026 175.923 174.900 -0.004 0.000 1.040 259 G CA 0.149 45.262 45.100 0.022 0.000 0.942 259 G HN 1.873 nan 8.290 nan 0.000 0.506 260 G N -1.953 106.825 108.800 -0.037 0.000 2.371 260 G HA2 0.311 4.275 3.960 0.007 0.000 0.299 260 G HA3 0.311 4.275 3.960 0.007 0.000 0.299 260 G C 0.450 175.325 174.900 -0.040 0.000 1.014 260 G CA 1.203 46.269 45.100 -0.057 0.000 1.097 260 G HN 2.374 nan 8.290 nan 0.000 0.512 261 A N -0.363 122.437 122.820 -0.034 0.000 2.475 261 A HA 0.897 5.221 4.320 0.007 0.000 0.301 261 A C 0.142 177.721 177.584 -0.009 0.000 1.059 261 A CA 0.034 52.065 52.037 -0.010 0.000 0.710 261 A CB 1.425 20.433 19.000 0.014 0.000 1.288 261 A HN 0.778 nan 8.150 nan 0.000 0.408 262 T N 2.493 117.052 114.554 0.008 0.000 2.749 262 T HA 0.370 4.724 4.350 0.007 0.000 0.295 262 T C -0.108 174.626 174.700 0.058 0.000 0.936 262 T CA 0.128 62.242 62.100 0.023 0.000 1.060 262 T CB 0.443 69.327 68.868 0.027 0.000 0.904 262 T HN 0.586 nan 8.240 nan 0.000 0.500 263 Q N 1.539 121.401 119.800 0.103 0.000 2.274 263 Q HA 0.395 4.740 4.340 0.007 0.000 0.260 263 Q C -0.219 175.850 176.000 0.115 0.000 0.974 263 Q CA -0.518 55.364 55.803 0.133 0.000 0.876 263 Q CB 1.768 30.630 28.738 0.206 0.000 1.297 263 Q HN 0.593 nan 8.270 nan 0.000 0.446 264 S N 0.667 116.418 115.700 0.085 0.000 2.505 264 S HA 0.524 4.998 4.470 0.007 0.000 0.276 264 S C -0.379 174.253 174.600 0.053 0.000 1.274 264 S CA -0.344 57.878 58.200 0.036 0.000 1.053 264 S CB 0.208 63.430 63.200 0.036 0.000 0.919 264 S HN 0.670 nan 8.310 nan 0.000 0.490 265 G N 3.601 112.387 108.800 -0.024 0.000 2.591 265 G HA2 0.624 4.588 3.960 0.007 0.000 0.306 265 G HA3 0.624 4.588 3.960 0.007 0.000 0.306 265 G C -1.760 173.094 174.900 -0.077 0.000 1.334 265 G CA -0.501 44.614 45.100 0.026 0.000 0.981 265 G HN 0.622 nan 8.290 nan 0.000 0.491 266 Y N 0.003 120.322 120.300 0.032 0.000 2.488 266 Y HA 0.822 5.376 4.550 0.007 0.000 0.325 266 Y C 0.368 176.304 175.900 0.061 0.000 1.204 266 Y CA -1.012 57.126 58.100 0.065 0.000 1.229 266 Y CB 2.255 40.751 38.460 0.060 0.000 1.274 266 Y HN 0.583 nan 8.280 nan 0.000 0.493 267 L N -0.168 121.214 121.223 0.264 0.000 2.789 267 L HA 0.545 4.889 4.340 0.007 0.000 0.258 267 L C -1.743 175.288 176.870 0.267 0.000 0.966 267 L CA -0.301 54.656 54.840 0.195 0.000 0.916 267 L CB 2.314 44.432 42.059 0.097 0.000 1.475 267 L HN 0.645 nan 8.230 nan 0.000 0.418 268 T N 3.816 118.498 114.554 0.214 0.000 2.840 268 T HA 0.526 4.881 4.350 0.007 0.000 0.287 268 T C -1.119 173.719 174.700 0.229 0.000 0.991 268 T CA -0.292 61.945 62.100 0.228 0.000 0.964 268 T CB 1.496 70.454 68.868 0.149 0.000 0.954 268 T HN 0.454 nan 8.240 nan 0.000 0.438 269 L N 4.153 125.549 121.223 0.289 0.000 2.265 269 L HA 0.460 4.805 4.340 0.007 0.000 0.289 269 L C -0.304 176.655 176.870 0.148 0.000 1.033 269 L CA -0.308 54.687 54.840 0.258 0.000 0.814 269 L CB 0.379 42.631 42.059 0.321 0.000 1.203 269 L HN 0.558 nan 8.230 nan 0.000 0.423 270 N N 6.724 125.532 118.700 0.179 0.000 2.521 270 N HA 0.261 5.005 4.740 0.007 0.000 0.236 270 N C -0.980 174.472 175.510 -0.098 0.000 1.067 270 N CA -0.458 52.632 53.050 0.068 0.000 0.939 270 N CB 0.720 39.277 38.487 0.117 0.000 1.201 270 N HN 0.539 nan 8.380 nan 0.000 0.511 271 L N 4.497 125.566 121.223 -0.256 0.000 2.361 271 L HA 0.258 4.602 4.340 0.007 0.000 0.278 271 L C -1.676 174.913 176.870 -0.468 0.000 1.113 271 L CA -1.657 52.792 54.840 -0.651 0.000 0.849 271 L CB 0.247 41.912 42.059 -0.657 0.000 1.155 271 L HN 0.230 nan 8.230 nan 0.000 0.452 272 P HA 0.001 nan 4.420 nan 0.000 0.269 272 P C -0.726 176.371 177.300 -0.339 0.000 1.215 272 P CA -0.338 62.487 63.100 -0.459 0.000 0.780 272 P CB 0.607 31.806 31.700 -0.836 0.000 0.898 273 E N 2.801 122.824 120.200 -0.294 0.000 2.342 273 E HA 0.524 4.879 4.350 0.007 0.000 0.257 273 E C -0.351 176.032 176.600 -0.361 0.000 1.150 273 E CA -0.875 55.295 56.400 -0.383 0.000 0.926 273 E CB 0.980 30.512 29.700 -0.281 0.000 1.074 273 E HN 0.449 nan 8.360 nan 0.000 0.449 274 M N 1.439 120.749 119.600 -0.483 0.000 2.365 274 M HA 0.297 4.781 4.480 0.007 0.000 0.288 274 M C -2.265 173.917 176.300 -0.197 0.000 1.152 274 M CA -0.594 54.554 55.300 -0.254 0.000 0.948 274 M CB 1.721 34.161 32.600 -0.267 0.000 1.729 274 M HN 0.672 nan 8.290 nan 0.000 0.487 275 W N 2.487 123.838 121.300 0.086 0.000 2.647 275 W HA 0.663 5.325 4.660 0.004 0.000 0.353 275 W C -0.810 175.753 176.519 0.074 0.000 1.080 275 W CA -0.141 57.280 57.345 0.127 0.000 1.208 275 W CB 1.823 31.375 29.460 0.154 0.000 1.396 275 W HN 0.739 nan 8.180 nan 0.000 0.573 276 E N 1.830 122.245 120.200 0.359 0.000 2.531 276 E HA 0.252 4.607 4.350 0.007 0.000 0.323 276 E C -2.041 174.671 176.600 0.187 0.000 0.908 276 E CA -0.235 56.292 56.400 0.213 0.000 0.792 276 E CB 1.481 31.245 29.700 0.107 0.000 1.360 276 E HN 0.087 nan 8.360 nan 0.000 0.394 277 V N 2.962 122.978 119.914 0.171 0.000 2.686 277 V HA 0.588 4.712 4.120 0.007 0.000 0.295 277 V C 0.012 176.205 176.094 0.164 0.000 1.057 277 V CA 0.021 62.416 62.300 0.159 0.000 1.012 277 V CB 1.477 33.379 31.823 0.132 0.000 1.006 277 V HN 0.755 nan 8.190 nan 0.000 0.477 278 S N 2.017 117.823 115.700 0.177 0.000 2.570 278 S HA 0.915 5.389 4.470 0.007 0.000 0.270 278 S C -0.490 174.214 174.600 0.173 0.000 1.149 278 S CA -0.388 57.919 58.200 0.178 0.000 0.837 278 S CB 2.075 65.354 63.200 0.130 0.000 1.124 278 S HN 1.230 nan 8.310 nan 0.000 0.465 279 G N -0.078 108.818 108.800 0.159 0.000 2.733 279 G HA2 0.600 4.564 3.960 0.007 0.000 0.297 279 G HA3 0.600 4.564 3.960 0.007 0.000 0.297 279 G C -2.326 172.461 174.900 -0.188 0.000 1.422 279 G CA -0.654 44.400 45.100 -0.076 0.000 0.942 279 G HN 0.822 nan 8.290 nan 0.000 0.510 280 Y N 1.180 121.211 120.300 -0.448 0.000 2.425 280 Y HA 0.694 5.249 4.550 0.007 0.000 0.344 280 Y C -1.123 174.591 175.900 -0.310 0.000 0.969 280 Y CA -1.202 56.707 58.100 -0.319 0.000 1.052 280 Y CB 2.283 40.616 38.460 -0.212 0.000 1.215 280 Y HN 0.507 nan 8.280 nan 0.000 0.451 281 N N 3.523 121.757 118.700 -0.775 0.000 2.519 281 N HA 0.248 4.992 4.740 0.007 0.000 0.291 281 N C -1.382 173.781 175.510 -0.578 0.000 1.107 281 N CA -0.894 51.827 53.050 -0.547 0.000 0.904 281 N CB 1.512 39.824 38.487 -0.291 0.000 1.500 281 N HN 0.517 nan 8.380 nan 0.000 0.510 282 R N 2.742 122.963 120.500 -0.465 0.000 4.680 282 R HA 0.228 4.572 4.340 0.007 0.000 0.222 282 R C 0.367 176.625 176.300 -0.070 0.000 1.803 282 R CA -0.076 55.879 56.100 -0.241 0.000 1.560 282 R CB -1.099 29.119 30.300 -0.137 0.000 1.412 282 R HN 0.507 nan 8.270 nan 0.000 0.815 283 V N -0.266 119.623 119.914 -0.042 0.000 2.258 283 V HA -0.345 3.780 4.120 0.007 0.000 0.259 283 V C 0.872 176.998 176.094 0.052 0.000 1.076 283 V CA 2.467 64.777 62.300 0.017 0.000 1.084 283 V CB -0.566 31.283 31.823 0.043 0.000 0.706 283 V HN 0.772 nan 8.190 nan 0.000 0.461 284 D N -2.604 117.867 120.400 0.120 0.000 2.732 284 D HA 0.353 4.997 4.640 0.007 0.000 0.229 284 D C -1.947 174.433 176.300 0.133 0.000 1.152 284 D CA -1.912 52.168 54.000 0.132 0.000 0.854 284 D CB 2.081 42.994 40.800 0.187 0.000 1.590 284 D HN -0.123 nan 8.370 nan 0.000 0.468 285 P HA -0.297 nan 4.420 nan 0.000 0.230 285 P C 0.652 177.942 177.300 -0.017 0.000 1.150 285 P CA 2.055 65.155 63.100 0.001 0.000 0.933 285 P CB 0.144 31.851 31.700 0.011 0.000 0.785 286 Q N -4.038 115.818 119.800 0.094 0.000 2.349 286 Q HA -0.011 4.333 4.340 0.007 0.000 0.209 286 Q C 0.261 176.351 176.000 0.150 0.000 0.920 286 Q CA 0.337 56.167 55.803 0.044 0.000 0.901 286 Q CB 0.046 28.773 28.738 -0.019 0.000 1.021 286 Q HN 0.307 nan 8.270 nan 0.000 0.519 287 W N 0.505 121.979 121.300 0.289 0.000 2.433 287 W HA 0.612 5.276 4.660 0.007 0.000 0.315 287 W C -0.489 176.127 176.519 0.162 0.000 1.087 287 W CA -0.518 56.995 57.345 0.279 0.000 1.205 287 W CB 1.238 30.809 29.460 0.185 0.000 1.288 287 W HN -0.096 nan 8.180 nan 0.000 0.504 288 A N 4.619 127.695 122.820 0.427 0.000 2.486 288 A HA 0.825 5.150 4.320 0.007 0.000 0.300 288 A C -1.763 175.931 177.584 0.183 0.000 1.048 288 A CA -0.740 51.392 52.037 0.157 0.000 0.696 288 A CB 1.465 20.536 19.000 0.120 0.000 1.278 288 A HN 0.722 nan 8.150 nan 0.000 0.405 289 I N 1.651 122.216 120.570 -0.007 0.000 2.892 289 I HA 0.673 4.847 4.170 0.007 0.000 0.306 289 I C -1.330 174.763 176.117 -0.039 0.000 1.078 289 I CA -0.798 60.488 61.300 -0.022 0.000 1.032 289 I CB 2.021 39.945 38.000 -0.127 0.000 1.229 289 I HN 0.895 nan 8.210 nan 0.000 0.435 290 H N 4.115 123.037 119.070 -0.247 0.000 2.865 290 H HA 0.375 4.935 4.556 0.007 0.000 0.362 290 H C -1.516 173.689 175.328 -0.206 0.000 1.114 290 H CA -0.642 55.233 56.048 -0.289 0.000 1.208 290 H CB 0.670 30.414 29.762 -0.029 0.000 1.727 290 H HN 0.393 nan 8.280 nan 0.000 0.534 291 Y N 0.931 121.299 120.300 0.114 0.000 2.875 291 Y HA 0.498 5.052 4.550 0.008 0.000 0.466 291 Y C 0.916 176.870 175.900 0.091 0.000 1.393 291 Y CA -0.529 57.613 58.100 0.070 0.000 1.909 291 Y CB -0.003 38.492 38.460 0.058 0.000 1.710 291 Y HN 0.749 nan 8.280 nan 0.000 0.706 292 S N -0.544 115.333 115.700 0.296 0.000 3.084 292 S HA 0.264 4.738 4.470 0.007 0.000 0.231 292 S C -2.288 172.405 174.600 0.155 0.000 0.560 292 S CA -0.809 57.505 58.200 0.190 0.000 1.049 292 S CB -0.650 62.640 63.200 0.149 0.000 0.955 292 S HN 0.815 nan 8.310 nan 0.000 0.619 293 L N 4.468 125.782 121.223 0.151 0.000 2.562 293 L HA 0.940 5.284 4.340 0.007 0.000 0.266 293 L C -0.589 176.396 176.870 0.192 0.000 0.949 293 L CA 0.620 55.562 54.840 0.170 0.000 0.879 293 L CB 1.443 43.603 42.059 0.168 0.000 1.278 293 L HN 1.217 nan 8.230 nan 0.000 0.404 294 A N 3.709 126.646 122.820 0.195 0.000 2.380 294 A HA 0.791 5.115 4.320 0.007 0.000 0.315 294 A C -2.107 175.617 177.584 0.232 0.000 1.101 294 A CA -0.449 51.700 52.037 0.187 0.000 0.771 294 A CB 1.287 20.334 19.000 0.080 0.000 1.287 294 A HN 0.677 nan 8.150 nan 0.000 0.436 295 Y N 0.574 120.911 120.300 0.061 0.000 2.376 295 Y HA 0.545 5.099 4.550 0.007 0.000 0.340 295 Y C -0.178 175.729 175.900 0.012 0.000 0.965 295 Y CA -0.243 57.839 58.100 -0.030 0.000 1.078 295 Y CB 2.360 40.822 38.460 0.004 0.000 1.193 295 Y HN 0.553 nan 8.280 nan 0.000 0.452 296 T N 2.697 117.124 114.554 -0.213 0.000 3.150 296 T HA 0.096 4.450 4.350 0.007 0.000 0.383 296 T C -0.136 174.409 174.700 -0.258 0.000 1.313 296 T CA -0.697 61.272 62.100 -0.219 0.000 1.235 296 T CB -0.136 68.597 68.868 -0.226 0.000 1.088 296 T HN 0.650 nan 8.240 nan 0.000 0.556 297 S N 1.174 116.787 115.700 -0.144 0.000 3.605 297 S HA -0.080 4.395 4.470 0.007 0.000 0.200 297 S C 0.931 175.534 174.600 0.005 0.000 0.975 297 S CA -0.571 57.602 58.200 -0.046 0.000 1.214 297 S CB -0.831 62.459 63.200 0.149 0.000 1.557 297 S HN 0.770 nan 8.310 nan 0.000 0.516 298 W N 1.656 122.912 121.300 -0.074 0.000 2.424 298 W HA -0.135 4.529 4.660 0.006 0.000 0.264 298 W C 2.289 178.868 176.519 0.100 0.000 1.229 298 W CA 0.921 58.284 57.345 0.030 0.000 1.208 298 W CB -0.562 28.941 29.460 0.071 0.000 1.127 298 W HN 0.598 nan 8.180 nan 0.000 0.588 299 S N -0.132 115.732 115.700 0.273 0.000 2.428 299 S HA -0.342 4.132 4.470 0.007 0.000 0.240 299 S C 1.432 176.123 174.600 0.152 0.000 1.036 299 S CA 1.668 59.982 58.200 0.191 0.000 1.009 299 S CB -0.542 62.741 63.200 0.138 0.000 0.803 299 S HN 0.520 nan 8.310 nan 0.000 0.486 300 Q N -0.441 119.446 119.800 0.146 0.000 2.291 300 Q HA 0.073 4.417 4.340 0.007 0.000 0.205 300 Q C 0.271 176.359 176.000 0.147 0.000 0.970 300 Q CA 0.488 56.354 55.803 0.105 0.000 0.876 300 Q CB -0.071 28.698 28.738 0.052 0.000 0.935 300 Q HN 0.562 nan 8.270 nan 0.000 0.455 301 F N 1.453 121.424 119.950 0.035 0.000 2.451 301 F HA 0.136 4.667 4.527 0.006 0.000 0.356 301 F C 0.703 176.411 175.800 -0.153 0.000 1.178 301 F CA -0.183 57.801 58.000 -0.027 0.000 1.210 301 F CB 0.430 39.487 39.000 0.095 0.000 1.504 301 F HN -0.124 nan 8.300 nan 0.000 0.598 302 Q N 3.210 122.760 119.800 -0.416 0.000 2.373 302 Q HA 0.079 4.424 4.340 0.007 0.000 0.210 302 Q C -0.198 175.403 176.000 -0.666 0.000 0.913 302 Q CA 0.636 56.153 55.803 -0.476 0.000 0.911 302 Q CB 0.554 29.173 28.738 -0.199 0.000 1.040 302 Q HN 0.831 nan 8.270 nan 0.000 0.521 303 Q N -1.395 118.012 119.800 -0.654 0.000 2.647 303 Q HA 0.406 4.750 4.340 0.007 0.000 0.283 303 Q C -1.529 174.279 176.000 -0.321 0.000 0.943 303 Q CA -0.598 54.906 55.803 -0.499 0.000 0.813 303 Q CB 0.585 29.179 28.738 -0.239 0.000 1.477 303 Q HN -0.031 nan 8.270 nan 0.000 0.393 304 L N 1.773 122.871 121.223 -0.208 0.000 2.426 304 L HA 0.461 4.805 4.340 0.007 0.000 0.255 304 L C -0.812 176.035 176.870 -0.038 0.000 1.080 304 L CA 0.062 54.880 54.840 -0.036 0.000 0.960 304 L CB 0.853 42.949 42.059 0.062 0.000 1.326 304 L HN 0.564 nan 8.230 nan 0.000 0.441 305 K N 1.994 122.379 120.400 -0.025 0.000 2.183 305 K HA 0.806 5.130 4.320 0.007 0.000 0.274 305 K C -0.713 175.907 176.600 0.035 0.000 1.009 305 K CA -0.428 55.844 56.287 -0.024 0.000 0.888 305 K CB 1.225 33.708 32.500 -0.028 0.000 1.078 305 K HN 0.436 nan 8.250 nan 0.000 0.459 306 A N 3.146 125.991 122.820 0.041 0.000 2.332 306 A HA 0.349 4.674 4.320 0.007 0.000 0.300 306 A C -0.547 177.031 177.584 -0.009 0.000 1.153 306 A CA -0.617 51.448 52.037 0.045 0.000 0.764 306 A CB 1.512 20.554 19.000 0.069 0.000 1.174 306 A HN 0.701 nan 8.150 nan 0.000 0.467 307 T N 1.056 115.634 114.554 0.039 0.000 2.944 307 T HA 0.677 5.032 4.350 0.007 0.000 0.284 307 T C 0.656 175.409 174.700 0.088 0.000 1.010 307 T CA 0.275 62.396 62.100 0.034 0.000 1.025 307 T CB 0.853 69.744 68.868 0.038 0.000 1.079 307 T HN 1.375 nan 8.240 nan 0.000 0.516 308 S N 1.592 117.328 115.700 0.059 0.000 2.758 308 S HA 0.342 4.816 4.470 0.007 0.000 0.292 308 S C 1.496 176.174 174.600 0.130 0.000 1.131 308 S CA -0.294 57.969 58.200 0.105 0.000 0.997 308 S CB 0.547 63.778 63.200 0.052 0.000 1.111 308 S HN 0.741 nan 8.310 nan 0.000 0.552 309 T N 2.049 116.699 114.554 0.161 0.000 2.665 309 T HA -0.124 4.231 4.350 0.007 0.000 0.268 309 T C 1.696 176.419 174.700 0.039 0.000 1.035 309 T CA 2.150 64.331 62.100 0.135 0.000 1.151 309 T CB -0.894 68.050 68.868 0.128 0.000 0.862 309 T HN 0.888 nan 8.240 nan 0.000 0.438 310 S N 0.417 116.139 115.700 0.038 0.000 2.754 310 S HA 0.396 4.871 4.470 0.007 0.000 0.223 310 S C 1.644 176.242 174.600 -0.004 0.000 0.951 310 S CA 0.291 58.500 58.200 0.014 0.000 0.954 310 S CB -0.397 62.817 63.200 0.023 0.000 0.780 310 S HN 0.760 nan 8.310 nan 0.000 0.509 311 G N 1.309 110.100 108.800 -0.016 0.000 2.168 311 G HA2 -0.230 3.734 3.960 0.007 0.000 0.257 311 G HA3 -0.230 3.734 3.960 0.007 0.000 0.257 311 G C -0.314 174.577 174.900 -0.015 0.000 0.997 311 G CA 0.345 45.427 45.100 -0.029 0.000 0.708 311 G HN 0.586 nan 8.290 nan 0.000 0.520 312 D N -0.112 120.285 120.400 -0.005 0.000 2.388 312 D HA 0.475 5.119 4.640 0.007 0.000 0.254 312 D C 0.472 176.760 176.300 -0.020 0.000 1.111 312 D CA 0.105 54.100 54.000 -0.008 0.000 0.993 312 D CB 0.746 41.547 40.800 0.002 0.000 1.118 312 D HN 0.017 nan 8.370 nan 0.000 0.502 313 T N 1.090 115.628 114.554 -0.026 0.000 2.749 313 T HA 0.224 4.578 4.350 0.007 0.000 0.295 313 T C 1.420 176.077 174.700 -0.072 0.000 0.936 313 T CA -0.308 61.765 62.100 -0.045 0.000 1.060 313 T CB 0.682 69.524 68.868 -0.042 0.000 0.904 313 T HN 0.164 nan 8.240 nan 0.000 0.500 314 L N 2.348 123.487 121.223 -0.139 0.000 2.316 314 L HA 0.449 4.793 4.340 0.007 0.000 0.207 314 L C 0.083 176.846 176.870 -0.179 0.000 1.070 314 L CA 0.431 55.092 54.840 -0.298 0.000 0.820 314 L CB 0.355 41.991 42.059 -0.705 0.000 0.992 314 L HN 0.562 nan 8.230 nan 0.000 0.466 315 F N 0.265 120.059 119.950 -0.261 0.000 2.722 315 F HA 0.396 4.927 4.527 0.007 0.000 0.336 315 F C -0.609 175.143 175.800 -0.080 0.000 1.216 315 F CA -0.547 57.376 58.000 -0.127 0.000 1.065 315 F CB 0.902 39.842 39.000 -0.101 0.000 1.325 315 F HN -0.216 nan 8.300 nan 0.000 0.524 316 Q N 4.502 123.946 119.800 -0.594 0.000 2.495 316 Q HA 0.643 4.987 4.340 0.007 0.000 0.283 316 Q C -1.672 173.953 176.000 -0.625 0.000 1.097 316 Q CA -1.085 54.443 55.803 -0.459 0.000 0.836 316 Q CB 2.152 30.757 28.738 -0.222 0.000 1.426 316 Q HN 0.625 nan 8.270 nan 0.000 0.459 317 K N 1.493 121.682 120.400 -0.352 0.000 2.560 317 K HA 0.091 4.415 4.320 0.007 0.000 0.276 317 K C -2.046 174.481 176.600 -0.122 0.000 1.025 317 K CA -0.463 55.674 56.287 -0.250 0.000 0.974 317 K CB 0.840 33.165 32.500 -0.292 0.000 1.347 317 K HN 0.817 nan 8.250 nan 0.000 0.447 318 H N 2.314 121.292 119.070 -0.153 0.000 2.732 318 H HA 0.163 4.723 4.556 0.006 0.000 0.351 318 H C 0.535 175.773 175.328 -0.149 0.000 1.090 318 H CA 0.863 56.825 56.048 -0.143 0.000 1.431 318 H CB 1.035 30.745 29.762 -0.085 0.000 1.447 318 H HN 0.566 nan 8.280 nan 0.000 0.582 319 E N 2.242 122.015 120.200 -0.713 0.000 2.441 319 E HA 0.114 4.469 4.350 0.007 0.000 0.207 319 E C 0.824 177.101 176.600 -0.538 0.000 0.803 319 E CA 0.627 56.651 56.400 -0.627 0.000 1.240 319 E CB 0.115 29.129 29.700 -1.143 0.000 1.233 319 E HN 0.915 nan 8.360 nan 0.000 0.590 320 G N 3.497 111.808 108.800 -0.816 0.000 2.098 320 G HA2 -0.274 3.690 3.960 0.007 0.000 0.252 320 G HA3 -0.274 3.690 3.960 0.007 0.000 0.252 320 G C 0.197 175.130 174.900 0.054 0.000 0.785 320 G CA 0.645 45.523 45.100 -0.370 0.000 1.123 320 G HN 0.114 nan 8.290 nan 0.000 0.375 321 F N -0.129 119.755 119.950 -0.110 0.000 2.368 321 F HA 0.494 5.025 4.527 0.006 0.000 0.308 321 F C 1.117 176.920 175.800 0.006 0.000 1.198 321 F CA -0.365 57.612 58.000 -0.039 0.000 1.130 321 F CB 1.114 40.129 39.000 0.025 0.000 1.300 321 F HN 0.408 nan 8.300 nan 0.000 0.537 322 K N -0.233 120.279 120.400 0.186 0.000 2.480 322 K HA 0.314 4.639 4.320 0.007 0.000 0.258 322 K C -1.668 174.974 176.600 0.070 0.000 0.990 322 K CA -1.061 55.297 56.287 0.117 0.000 0.857 322 K CB 1.485 34.028 32.500 0.071 0.000 1.384 322 K HN 0.255 nan 8.250 nan 0.000 0.446 323 D N 0.437 120.850 120.400 0.022 0.000 2.474 323 D HA 0.210 4.855 4.640 0.007 0.000 0.232 323 D C -0.579 175.593 176.300 -0.214 0.000 1.177 323 D CA 0.837 54.738 54.000 -0.166 0.000 0.876 323 D CB 0.857 41.498 40.800 -0.266 0.000 1.208 323 D HN 0.722 nan 8.370 nan 0.000 0.464 324 A N 1.419 124.013 122.820 -0.376 0.000 2.517 324 A HA 0.510 4.835 4.320 0.007 0.000 0.297 324 A C -1.552 175.847 177.584 -0.309 0.000 1.050 324 A CA -0.726 51.170 52.037 -0.235 0.000 0.694 324 A CB 0.881 19.797 19.000 -0.140 0.000 1.277 324 A HN 0.401 nan 8.150 nan 0.000 0.400 325 Y N 0.655 120.917 120.300 -0.064 0.000 2.403 325 Y HA 0.737 5.291 4.550 0.006 0.000 0.323 325 Y C 0.840 176.689 175.900 -0.084 0.000 1.226 325 Y CA -0.060 58.054 58.100 0.023 0.000 1.235 325 Y CB 1.422 39.947 38.460 0.108 0.000 1.248 325 Y HN 0.736 nan 8.280 nan 0.000 0.489 326 R N 3.163 123.743 120.500 0.134 0.000 2.515 326 R HA 0.538 4.882 4.340 0.007 0.000 0.291 326 R C -2.062 174.277 176.300 0.065 0.000 1.046 326 R CA -0.462 55.629 56.100 -0.015 0.000 0.914 326 R CB 1.205 31.474 30.300 -0.053 0.000 1.191 326 R HN 0.887 nan 8.270 nan 0.000 0.435 327 I N 2.995 123.606 120.570 0.067 0.000 2.562 327 I HA 0.743 4.917 4.170 0.007 0.000 0.301 327 I C -1.203 174.972 176.117 0.098 0.000 1.003 327 I CA -0.601 60.770 61.300 0.120 0.000 1.127 327 I CB 2.013 40.114 38.000 0.169 0.000 1.304 327 I HN 0.867 nan 8.210 nan 0.000 0.446 328 A N 7.578 130.456 122.820 0.096 0.000 2.517 328 A HA 0.694 5.018 4.320 0.007 0.000 0.297 328 A C -2.011 175.629 177.584 0.094 0.000 1.050 328 A CA -0.466 51.614 52.037 0.072 0.000 0.694 328 A CB 1.621 20.627 19.000 0.010 0.000 1.277 328 A HN 0.705 nan 8.150 nan 0.000 0.400 329 L N 2.267 123.528 121.223 0.064 0.000 2.476 329 L HA 0.827 5.171 4.340 0.007 0.000 0.269 329 L C -0.163 176.664 176.870 -0.071 0.000 0.965 329 L CA -0.065 54.791 54.840 0.027 0.000 0.845 329 L CB 1.857 43.959 42.059 0.072 0.000 1.259 329 L HN 1.099 nan 8.230 nan 0.000 0.403 330 G N 1.369 110.005 108.800 -0.273 0.000 2.672 330 G HA2 0.683 4.648 3.960 0.007 0.000 0.292 330 G HA3 0.683 4.648 3.960 0.007 0.000 0.292 330 G C -1.158 173.237 174.900 -0.841 0.000 1.375 330 G CA -0.125 44.741 45.100 -0.391 0.000 0.890 330 G HN 0.596 nan 8.290 nan 0.000 0.476 331 T N -2.544 111.791 114.554 -0.367 0.000 2.901 331 T HA 0.818 5.173 4.350 0.007 0.000 0.293 331 T C -0.678 174.152 174.700 0.217 0.000 1.084 331 T CA -0.671 61.380 62.100 -0.081 0.000 1.008 331 T CB 2.200 71.161 68.868 0.155 0.000 1.170 331 T HN 0.546 nan 8.240 nan 0.000 0.509 332 T N 1.647 116.395 114.554 0.323 0.000 2.893 332 T HA 0.538 4.893 4.350 0.007 0.000 0.293 332 T C -2.111 172.572 174.700 -0.027 0.000 1.027 332 T CA -0.473 61.689 62.100 0.104 0.000 0.988 332 T CB 1.223 70.069 68.868 -0.037 0.000 1.043 332 T HN 0.646 nan 8.240 nan 0.000 0.461 333 Y N 2.967 123.042 120.300 -0.375 0.000 2.326 333 Y HA 0.508 5.063 4.550 0.007 0.000 0.331 333 Y C -1.593 174.139 175.900 -0.280 0.000 0.962 333 Y CA -1.874 55.889 58.100 -0.562 0.000 1.167 333 Y CB 0.617 38.597 38.460 -0.801 0.000 1.148 333 Y HN 0.616 nan 8.280 nan 0.000 0.463 334 Y N 7.515 127.557 120.300 -0.430 0.000 2.751 334 Y HA 0.133 4.687 4.550 0.007 0.000 0.333 334 Y C 0.819 176.437 175.900 -0.470 0.000 1.122 334 Y CA -0.738 57.197 58.100 -0.276 0.000 1.367 334 Y CB -0.283 38.083 38.460 -0.156 0.000 1.242 334 Y HN 0.752 nan 8.280 nan 0.000 0.505 335 Y N 2.462 122.460 120.300 -0.504 0.000 2.030 335 Y HA -0.245 4.309 4.550 0.007 0.000 0.274 335 Y C 0.945 176.745 175.900 -0.167 0.000 1.153 335 Y CA 2.075 59.883 58.100 -0.486 0.000 1.115 335 Y CB 0.203 38.536 38.460 -0.212 0.000 0.969 335 Y HN 0.616 nan 8.280 nan 0.000 0.488 336 D N -2.964 117.444 120.400 0.013 0.000 2.895 336 D HA 0.101 4.745 4.640 0.007 0.000 0.320 336 D C -0.003 176.316 176.300 0.031 0.000 1.249 336 D CA 0.002 53.964 54.000 -0.064 0.000 0.997 336 D CB 0.040 40.780 40.800 -0.099 0.000 1.430 336 D HN 0.042 nan 8.370 nan 0.000 0.558 337 D N -0.881 119.517 120.400 -0.002 0.000 2.351 337 D HA -0.038 4.606 4.640 0.007 0.000 0.216 337 D C 1.002 177.264 176.300 -0.064 0.000 0.968 337 D CA 0.915 54.902 54.000 -0.022 0.000 0.899 337 D CB 0.127 40.911 40.800 -0.028 0.000 0.907 337 D HN 0.227 nan 8.370 nan 0.000 0.514 338 N N -0.924 117.745 118.700 -0.053 0.000 2.591 338 N HA 0.028 4.772 4.740 0.007 0.000 0.200 338 N C 0.101 175.341 175.510 -0.451 0.000 1.040 338 N CA 0.274 53.124 53.050 -0.334 0.000 0.911 338 N CB 0.021 38.322 38.487 -0.311 0.000 1.259 338 N HN 0.133 nan 8.380 nan 0.000 0.438 339 W N 1.837 123.159 121.300 0.036 0.000 2.283 339 W HA 0.426 5.091 4.660 0.007 0.000 0.341 339 W C -0.090 176.507 176.519 0.129 0.000 1.206 339 W CA 0.063 57.501 57.345 0.154 0.000 1.294 339 W CB 0.842 30.564 29.460 0.436 0.000 1.154 339 W HN -0.253 nan 8.180 nan 0.000 0.613 340 T N 1.586 116.319 114.554 0.299 0.000 2.982 340 T HA 0.533 4.888 4.350 0.007 0.000 0.321 340 T C -1.468 173.221 174.700 -0.018 0.000 1.229 340 T CA -0.802 61.353 62.100 0.091 0.000 1.044 340 T CB 1.078 69.860 68.868 -0.144 0.000 1.184 340 T HN 0.011 nan 8.240 nan 0.000 0.477 341 F N 1.590 121.459 119.950 -0.134 0.000 2.598 341 F HA 0.851 5.383 4.527 0.007 0.000 0.327 341 F C 0.421 176.167 175.800 -0.090 0.000 1.057 341 F CA -1.025 56.945 58.000 -0.051 0.000 0.957 341 F CB 2.021 41.042 39.000 0.035 0.000 1.278 341 F HN 0.648 nan 8.300 nan 0.000 0.484 342 R N -0.417 120.142 120.500 0.099 0.000 2.663 342 R HA 0.870 5.214 4.340 0.007 0.000 0.267 342 R C -2.009 174.348 176.300 0.095 0.000 1.038 342 R CA -0.920 55.228 56.100 0.079 0.000 0.886 342 R CB 2.044 32.354 30.300 0.017 0.000 1.249 342 R HN 0.569 nan 8.270 nan 0.000 0.463 343 T N 0.192 114.801 114.554 0.091 0.000 2.982 343 T HA 0.689 5.043 4.350 0.007 0.000 0.321 343 T C -1.064 173.660 174.700 0.041 0.000 1.229 343 T CA -0.593 61.554 62.100 0.079 0.000 1.044 343 T CB 2.037 70.967 68.868 0.104 0.000 1.184 343 T HN 0.893 nan 8.240 nan 0.000 0.477 344 G N 1.283 110.113 108.800 0.051 0.000 2.706 344 G HA2 0.738 4.702 3.960 0.007 0.000 0.297 344 G HA3 0.738 4.702 3.960 0.007 0.000 0.297 344 G C -1.596 173.363 174.900 0.098 0.000 1.403 344 G CA -0.594 44.528 45.100 0.037 0.000 0.954 344 G HN 0.758 nan 8.290 nan 0.000 0.500 345 I N 1.005 121.632 120.570 0.095 0.000 2.404 345 I HA 0.672 4.846 4.170 0.007 0.000 0.293 345 I C 0.157 176.374 176.117 0.167 0.000 0.992 345 I CA -0.723 60.672 61.300 0.159 0.000 1.149 345 I CB 2.006 40.089 38.000 0.137 0.000 1.315 345 I HN 0.667 nan 8.210 nan 0.000 0.446 346 A N 6.335 129.314 122.820 0.264 0.000 2.520 346 A HA 0.811 5.135 4.320 0.007 0.000 0.298 346 A C -1.703 176.092 177.584 0.351 0.000 1.051 346 A CA -0.375 51.779 52.037 0.195 0.000 0.690 346 A CB 1.762 20.711 19.000 -0.084 0.000 1.281 346 A HN 0.567 nan 8.150 nan 0.000 0.402 347 F N 1.993 121.978 119.950 0.059 0.000 2.613 347 F HA 0.762 5.293 4.527 0.007 0.000 0.310 347 F C -1.845 173.913 175.800 -0.070 0.000 1.085 347 F CA -0.736 57.223 58.000 -0.068 0.000 0.945 347 F CB 2.246 41.158 39.000 -0.147 0.000 1.298 347 F HN 0.761 nan 8.300 nan 0.000 0.455 348 D N 2.110 121.532 120.400 -1.629 0.000 2.787 348 D HA 0.207 4.851 4.640 0.007 0.000 0.215 348 D C -2.023 173.560 176.300 -1.195 0.000 1.246 348 D CA -0.484 52.805 54.000 -1.185 0.000 0.798 348 D CB 1.341 41.883 40.800 -0.430 0.000 1.649 348 D HN 0.461 nan 8.370 nan 0.000 0.507 349 D N -0.083 119.874 120.400 -0.739 0.000 2.304 349 D HA 0.323 4.967 4.640 0.007 0.000 0.247 349 D C -0.387 175.746 176.300 -0.279 0.000 1.089 349 D CA -0.016 53.775 54.000 -0.349 0.000 0.910 349 D CB 1.199 41.943 40.800 -0.094 0.000 1.199 349 D HN 0.268 nan 8.370 nan 0.000 0.426 350 S N 3.070 118.628 115.700 -0.237 0.000 2.481 350 S HA 0.205 4.679 4.470 0.007 0.000 0.276 350 S C -1.686 172.691 174.600 -0.372 0.000 1.247 350 S CA -1.239 56.777 58.200 -0.307 0.000 1.053 350 S CB 0.968 64.016 63.200 -0.253 0.000 0.925 350 S HN 0.315 nan 8.310 nan 0.000 0.491 351 P HA -0.063 nan 4.420 nan 0.000 0.221 351 P C 0.169 177.064 177.300 -0.675 0.000 1.145 351 P CA 0.522 63.239 63.100 -0.638 0.000 0.795 351 P CB 0.110 31.101 31.700 -1.182 0.000 0.775 352 V N 1.815 121.237 119.914 -0.820 0.000 2.364 352 V HA 0.351 4.475 4.120 0.007 0.000 0.272 352 V C -2.410 173.535 176.094 -0.248 0.000 1.036 352 V CA -2.692 59.224 62.300 -0.640 0.000 0.880 352 V CB 0.859 32.248 31.823 -0.723 0.000 0.991 352 V HN -0.067 nan 8.190 nan 0.000 0.460 353 P HA 0.224 nan 4.420 nan 0.000 0.280 353 P C 0.695 177.994 177.300 -0.001 0.000 1.244 353 P CA 0.059 63.142 63.100 -0.028 0.000 0.784 353 P CB 1.784 33.495 31.700 0.019 0.000 0.913 354 A N 4.127 126.950 122.820 0.005 0.000 1.985 354 A HA -0.323 4.001 4.320 0.007 0.000 0.223 354 A C 2.048 179.662 177.584 0.050 0.000 1.189 354 A CA 2.360 54.413 52.037 0.026 0.000 0.658 354 A CB -1.398 17.621 19.000 0.031 0.000 0.820 354 A HN 0.582 nan 8.150 nan 0.000 0.464 355 Q N -0.562 119.271 119.800 0.056 0.000 2.248 355 Q HA -0.155 4.189 4.340 0.007 0.000 0.208 355 Q C 1.191 177.247 176.000 0.093 0.000 0.984 355 Q CA 1.948 57.793 55.803 0.071 0.000 0.875 355 Q CB -0.454 28.328 28.738 0.074 0.000 0.910 355 Q HN 0.917 nan 8.270 nan 0.000 0.433 356 N N -0.924 117.835 118.700 0.099 0.000 2.143 356 N HA 0.160 4.904 4.740 0.007 0.000 0.222 356 N C -0.643 174.942 175.510 0.125 0.000 1.264 356 N CA -0.425 52.702 53.050 0.128 0.000 0.897 356 N CB 0.735 39.319 38.487 0.162 0.000 1.092 356 N HN -0.003 nan 8.380 nan 0.000 0.516 357 R N 1.392 121.942 120.500 0.083 0.000 2.862 357 R HA 0.053 4.397 4.340 0.007 0.000 0.267 357 R C -0.120 176.247 176.300 0.111 0.000 0.995 357 R CA 0.657 56.797 56.100 0.067 0.000 1.140 357 R CB 0.207 30.535 30.300 0.046 0.000 1.031 357 R HN 0.105 nan 8.270 nan 0.000 0.459 358 S N -0.163 115.598 115.700 0.103 0.000 2.533 358 S HA 0.204 4.679 4.470 0.007 0.000 0.271 358 S C 0.858 175.488 174.600 0.051 0.000 1.143 358 S CA -1.015 57.244 58.200 0.099 0.000 0.891 358 S CB 0.955 64.228 63.200 0.121 0.000 1.105 358 S HN 0.747 nan 8.310 nan 0.000 0.468 359 I N -0.365 120.177 120.570 -0.047 0.000 2.657 359 I HA -0.115 4.059 4.170 0.007 0.000 0.261 359 I C 1.665 177.833 176.117 0.085 0.000 1.212 359 I CA 1.237 62.491 61.300 -0.077 0.000 1.453 359 I CB -0.799 36.935 38.000 -0.444 0.000 1.092 359 I HN 0.543 nan 8.210 nan 0.000 0.452 360 S N 1.979 117.711 115.700 0.054 0.000 2.368 360 S HA 0.130 4.605 4.470 0.007 0.000 0.224 360 S C 1.283 175.965 174.600 0.137 0.000 1.029 360 S CA 1.040 59.307 58.200 0.112 0.000 0.988 360 S CB -0.220 63.042 63.200 0.103 0.000 0.838 360 S HN 0.526 nan 8.310 nan 0.000 0.462 361 I N 1.420 122.070 120.570 0.135 0.000 2.931 361 I HA 0.261 4.436 4.170 0.007 0.000 0.322 361 I C -3.051 173.107 176.117 0.069 0.000 1.446 361 I CA -2.018 59.362 61.300 0.133 0.000 0.825 361 I CB 1.116 39.256 38.000 0.233 0.000 2.195 361 I HN -0.151 nan 8.210 nan 0.000 0.608 362 P HA -0.013 nan 4.420 nan 0.000 0.255 362 P C -0.675 176.610 177.300 -0.025 0.000 1.173 362 P CA 0.722 63.831 63.100 0.015 0.000 0.780 362 P CB 0.294 32.004 31.700 0.017 0.000 0.758 363 D N 2.399 122.759 120.400 -0.067 0.000 2.457 363 D HA 0.427 5.072 4.640 0.007 0.000 0.240 363 D C -1.026 175.203 176.300 -0.118 0.000 1.041 363 D CA -0.370 53.554 54.000 -0.126 0.000 0.861 363 D CB 1.254 41.906 40.800 -0.247 0.000 1.394 363 D HN 0.239 nan 8.370 nan 0.000 0.473 364 Q N 1.833 121.565 119.800 -0.113 0.000 2.426 364 Q HA 0.277 4.621 4.340 0.007 0.000 0.278 364 Q C -1.408 174.540 176.000 -0.087 0.000 1.007 364 Q CA -0.893 54.864 55.803 -0.077 0.000 0.850 364 Q CB 1.025 29.745 28.738 -0.030 0.000 1.427 364 Q HN 0.392 nan 8.270 nan 0.000 0.391 365 D N 2.468 122.831 120.400 -0.062 0.000 2.752 365 D HA -0.047 4.597 4.640 0.007 0.000 0.225 365 D C -0.340 175.888 176.300 -0.119 0.000 1.104 365 D CA 0.921 54.854 54.000 -0.111 0.000 0.832 365 D CB 0.584 41.449 40.800 0.108 0.000 1.161 365 D HN 0.290 nan 8.370 nan 0.000 0.505 366 R N 1.723 122.078 120.500 -0.242 0.000 2.460 366 R HA 0.485 4.829 4.340 0.007 0.000 0.303 366 R C -0.507 175.724 176.300 -0.116 0.000 0.968 366 R CA -0.681 55.346 56.100 -0.123 0.000 0.889 366 R CB 1.035 31.290 30.300 -0.075 0.000 1.123 366 R HN 0.248 nan 8.270 nan 0.000 0.455 367 F N 1.473 121.489 119.950 0.110 0.000 2.444 367 F HA 0.366 4.897 4.527 0.008 0.000 0.342 367 F C -0.405 175.488 175.800 0.155 0.000 1.121 367 F CA -0.635 57.518 58.000 0.256 0.000 0.997 367 F CB 1.037 40.148 39.000 0.186 0.000 1.130 367 F HN 0.335 nan 8.300 nan 0.000 0.454 368 W N 4.809 126.234 121.300 0.209 0.000 2.496 368 W HA 0.668 5.333 4.660 0.007 0.000 0.327 368 W C -1.072 175.518 176.519 0.117 0.000 1.086 368 W CA -0.823 56.589 57.345 0.111 0.000 1.222 368 W CB 1.568 31.081 29.460 0.089 0.000 1.304 368 W HN 0.178 nan 8.180 nan 0.000 0.547 369 L N 3.666 125.053 121.223 0.273 0.000 2.529 369 L HA 0.589 4.933 4.340 0.007 0.000 0.260 369 L C -0.819 176.174 176.870 0.206 0.000 0.997 369 L CA -0.214 54.754 54.840 0.213 0.000 0.885 369 L CB 0.541 42.700 42.059 0.166 0.000 1.185 369 L HN 0.280 nan 8.230 nan 0.000 0.442 370 S N 2.313 118.136 115.700 0.204 0.000 2.709 370 S HA 1.066 5.540 4.470 0.007 0.000 0.302 370 S C -0.939 173.732 174.600 0.118 0.000 1.127 370 S CA -0.304 57.998 58.200 0.171 0.000 0.905 370 S CB 2.037 65.346 63.200 0.181 0.000 1.151 370 S HN 1.076 nan 8.310 nan 0.000 0.510 371 A N -0.240 122.638 122.820 0.097 0.000 2.594 371 A HA 0.736 5.061 4.320 0.007 0.000 0.301 371 A C -0.486 177.125 177.584 0.046 0.000 1.022 371 A CA -0.116 51.967 52.037 0.076 0.000 0.738 371 A CB 0.555 19.620 19.000 0.107 0.000 1.263 371 A HN 1.359 nan 8.150 nan 0.000 0.409 372 G N -0.407 108.389 108.800 -0.006 0.000 2.682 372 G HA2 1.005 4.970 3.960 0.007 0.000 0.303 372 G HA3 1.005 4.970 3.960 0.007 0.000 0.303 372 G C -0.463 174.320 174.900 -0.197 0.000 1.341 372 G CA 0.474 45.529 45.100 -0.075 0.000 0.784 372 G HN 2.025 nan 8.290 nan 0.000 0.497 373 T N -3.486 110.906 114.554 -0.270 0.000 2.838 373 T HA 0.764 5.119 4.350 0.007 0.000 0.292 373 T C -1.019 173.503 174.700 -0.296 0.000 1.113 373 T CA -0.695 61.138 62.100 -0.445 0.000 1.008 373 T CB 2.045 70.585 68.868 -0.547 0.000 1.259 373 T HN 0.678 nan 8.240 nan 0.000 0.520 374 T N 1.896 116.280 114.554 -0.284 0.000 3.078 374 T HA 0.312 4.667 4.350 0.007 0.000 0.328 374 T C -1.846 172.682 174.700 -0.287 0.000 0.987 374 T CA -0.469 61.477 62.100 -0.256 0.000 1.049 374 T CB 0.143 68.868 68.868 -0.239 0.000 1.011 374 T HN 0.639 nan 8.240 nan 0.000 0.463 375 Y N 3.802 123.824 120.300 -0.463 0.000 2.452 375 Y HA 0.591 5.146 4.550 0.007 0.000 0.348 375 Y C 0.301 175.975 175.900 -0.376 0.000 0.985 375 Y CA -0.882 56.832 58.100 -0.645 0.000 1.214 375 Y CB 0.223 38.232 38.460 -0.752 0.000 1.136 375 Y HN 0.740 nan 8.280 nan 0.000 0.523 376 A N 6.662 128.985 122.820 -0.830 0.000 2.401 376 A HA 0.255 4.580 4.320 0.007 0.000 0.259 376 A C 0.181 177.505 177.584 -0.433 0.000 1.103 376 A CA -0.330 51.404 52.037 -0.505 0.000 0.789 376 A CB 0.021 18.810 19.000 -0.352 0.000 1.035 376 A HN 1.024 nan 8.150 nan 0.000 0.491 377 F N 0.526 120.319 119.950 -0.262 0.000 2.274 377 F HA 0.037 4.569 4.527 0.008 0.000 0.288 377 F C 0.769 176.529 175.800 -0.066 0.000 1.069 377 F CA 0.679 58.632 58.000 -0.078 0.000 1.343 377 F CB 0.324 39.355 39.000 0.051 0.000 1.089 377 F HN 0.787 nan 8.300 nan 0.000 0.517 378 N N -1.129 117.666 118.700 0.159 0.000 2.820 378 N HA 0.109 4.853 4.740 0.007 0.000 0.209 378 N C -0.378 175.174 175.510 0.071 0.000 1.406 378 N CA -0.421 52.687 53.050 0.096 0.000 0.916 378 N CB -0.296 38.268 38.487 0.129 0.000 1.532 378 N HN 0.065 nan 8.380 nan 0.000 0.559 379 K N -1.821 118.593 120.400 0.022 0.000 3.548 379 K HA -0.312 4.013 4.320 0.007 0.000 0.303 379 K C -0.204 176.414 176.600 0.031 0.000 1.234 379 K CA 2.221 58.515 56.287 0.012 0.000 1.024 379 K CB -0.842 31.666 32.500 0.015 0.000 1.306 379 K HN 0.413 nan 8.250 nan 0.000 0.423 380 D N -1.004 119.447 120.400 0.085 0.000 2.856 380 D HA 0.237 4.881 4.640 0.007 0.000 0.283 380 D C 0.444 176.854 176.300 0.183 0.000 1.051 380 D CA 1.135 55.208 54.000 0.122 0.000 0.965 380 D CB 0.330 41.279 40.800 0.248 0.000 1.201 380 D HN 0.343 nan 8.370 nan 0.000 0.474 381 A N -0.305 122.652 122.820 0.227 0.000 2.387 381 A HA 0.818 5.143 4.320 0.007 0.000 0.303 381 A C -0.153 177.334 177.584 -0.161 0.000 1.145 381 A CA -0.087 52.020 52.037 0.116 0.000 0.801 381 A CB 1.596 20.702 19.000 0.176 0.000 1.342 381 A HN 0.177 nan 8.150 nan 0.000 0.440 382 S N -1.637 113.831 115.700 -0.386 0.000 2.815 382 S HA 0.746 5.220 4.470 0.007 0.000 0.296 382 S C -1.378 172.805 174.600 -0.696 0.000 1.224 382 S CA 0.015 57.836 58.200 -0.633 0.000 0.938 382 S CB 0.868 63.845 63.200 -0.371 0.000 1.285 382 S HN 2.215 nan 8.310 nan 0.000 0.549 383 V N 1.030 120.595 119.914 -0.581 0.000 2.852 383 V HA 0.579 4.703 4.120 0.007 0.000 0.300 383 V C -2.366 173.451 176.094 -0.462 0.000 1.205 383 V CA -0.452 61.475 62.300 -0.622 0.000 0.940 383 V CB 1.934 33.392 31.823 -0.607 0.000 1.047 383 V HN 0.956 nan 8.190 nan 0.000 0.429 384 D N 4.649 124.758 120.400 -0.485 0.000 2.278 384 D HA 0.741 5.385 4.640 0.007 0.000 0.245 384 D C -0.858 175.217 176.300 -0.374 0.000 1.052 384 D CA -0.002 53.776 54.000 -0.370 0.000 0.834 384 D CB 2.222 42.825 40.800 -0.329 0.000 1.194 384 D HN 0.432 nan 8.370 nan 0.000 0.481 385 V N 0.948 120.683 119.914 -0.298 0.000 2.752 385 V HA 0.790 4.914 4.120 0.007 0.000 0.302 385 V C 0.171 176.139 176.094 -0.210 0.000 1.133 385 V CA -0.770 61.352 62.300 -0.297 0.000 0.919 385 V CB 2.145 33.833 31.823 -0.225 0.000 1.026 385 V HN 0.662 nan 8.190 nan 0.000 0.429 386 G N 2.644 111.318 108.800 -0.210 0.000 2.690 386 G HA2 0.758 4.722 3.960 0.007 0.000 0.293 386 G HA3 0.758 4.722 3.960 0.007 0.000 0.293 386 G C -1.632 173.263 174.900 -0.009 0.000 1.399 386 G CA -0.608 44.436 45.100 -0.094 0.000 0.890 386 G HN 0.623 nan 8.290 nan 0.000 0.485 387 V N -0.026 119.947 119.914 0.098 0.000 2.815 387 V HA 0.854 4.979 4.120 0.007 0.000 0.314 387 V C 0.027 176.260 176.094 0.232 0.000 1.064 387 V CA -0.801 61.631 62.300 0.220 0.000 0.952 387 V CB 1.837 33.837 31.823 0.296 0.000 1.020 387 V HN 0.788 nan 8.190 nan 0.000 0.439 388 S N 1.306 117.178 115.700 0.287 0.000 2.541 388 S HA 0.688 5.163 4.470 0.007 0.000 0.280 388 S C -1.770 172.918 174.600 0.146 0.000 1.112 388 S CA -0.476 57.858 58.200 0.222 0.000 0.925 388 S CB 1.746 65.086 63.200 0.234 0.000 1.067 388 S HN 0.709 nan 8.310 nan 0.000 0.479 389 Y N 2.718 122.898 120.300 -0.200 0.000 2.326 389 Y HA 0.648 5.203 4.550 0.008 0.000 0.329 389 Y C -1.218 174.430 175.900 -0.419 0.000 0.973 389 Y CA -0.985 56.780 58.100 -0.559 0.000 1.162 389 Y CB 0.955 38.919 38.460 -0.826 0.000 1.147 389 Y HN 0.623 nan 8.280 nan 0.000 0.456 390 M N 8.027 127.088 119.600 -0.898 0.000 2.134 390 M HA 0.291 4.776 4.480 0.007 0.000 0.310 390 M C -1.234 174.635 176.300 -0.718 0.000 0.966 390 M CA -0.637 54.207 55.300 -0.760 0.000 0.922 390 M CB 1.299 33.414 32.600 -0.807 0.000 1.537 390 M HN 0.740 nan 8.290 nan 0.000 0.424 391 H N 1.232 119.885 119.070 -0.694 0.000 2.690 391 H HA 0.907 5.468 4.556 0.007 0.000 0.368 391 H C -1.364 173.894 175.328 -0.116 0.000 1.150 391 H CA -1.019 54.748 56.048 -0.467 0.000 1.174 391 H CB 1.795 31.245 29.762 -0.520 0.000 1.684 391 H HN 0.760 nan 8.280 nan 0.000 0.538 392 G N 1.764 110.396 108.800 -0.281 0.000 2.696 392 G HA2 0.210 4.174 3.960 0.007 0.000 0.295 392 G HA3 0.210 4.174 3.960 0.007 0.000 0.295 392 G C -1.125 173.702 174.900 -0.122 0.000 1.398 392 G CA -0.820 44.183 45.100 -0.162 0.000 0.920 392 G HN 0.526 nan 8.290 nan 0.000 0.492 393 Q N 1.042 120.810 119.800 -0.053 0.000 2.244 393 Q HA 0.122 4.467 4.340 0.007 0.000 0.278 393 Q C 0.536 176.536 176.000 0.001 0.000 1.093 393 Q CA 0.298 56.084 55.803 -0.028 0.000 0.916 393 Q CB 0.741 29.485 28.738 0.010 0.000 1.159 393 Q HN 0.463 nan 8.270 nan 0.000 0.384 394 S N 2.034 117.736 115.700 0.003 0.000 2.544 394 S HA 0.159 4.633 4.470 0.007 0.000 0.290 394 S C 0.379 174.998 174.600 0.031 0.000 1.276 394 S CA -0.490 57.722 58.200 0.020 0.000 1.075 394 S CB 0.120 63.337 63.200 0.029 0.000 0.849 394 S HN 0.443 nan 8.310 nan 0.000 0.494 395 V N 1.170 121.106 119.914 0.037 0.000 2.919 395 V HA 0.664 4.789 4.120 0.007 0.000 0.316 395 V C -0.424 175.710 176.094 0.066 0.000 1.077 395 V CA -1.409 60.918 62.300 0.045 0.000 0.977 395 V CB 1.423 33.266 31.823 0.033 0.000 1.039 395 V HN 0.515 nan 8.190 nan 0.000 0.441 396 K N 2.477 122.919 120.400 0.070 0.000 2.237 396 K HA 0.634 4.958 4.320 0.007 0.000 0.270 396 K C -0.664 176.002 176.600 0.111 0.000 1.015 396 K CA -0.081 56.262 56.287 0.092 0.000 0.949 396 K CB 1.354 33.898 32.500 0.074 0.000 0.976 396 K HN 0.742 nan 8.250 nan 0.000 0.472 397 I N 1.648 122.316 120.570 0.163 0.000 2.730 397 I HA 0.214 4.388 4.170 0.007 0.000 0.298 397 I C -0.437 175.813 176.117 0.221 0.000 1.089 397 I CA -0.793 60.627 61.300 0.200 0.000 1.041 397 I CB 2.114 40.272 38.000 0.263 0.000 1.235 397 I HN 0.378 nan 8.210 nan 0.000 0.423 398 N N 4.690 123.505 118.700 0.192 0.000 2.648 398 N HA 0.325 5.070 4.740 0.007 0.000 0.261 398 N C -1.168 174.452 175.510 0.183 0.000 1.138 398 N CA -0.338 52.807 53.050 0.158 0.000 0.804 398 N CB 1.893 40.434 38.487 0.091 0.000 1.237 398 N HN 0.622 nan 8.380 nan 0.000 0.532 399 E N -0.250 120.114 120.200 0.274 0.000 2.232 399 E HA 0.609 4.963 4.350 0.007 0.000 0.264 399 E C 0.935 177.699 176.600 0.273 0.000 0.973 399 E CA -0.787 55.775 56.400 0.270 0.000 0.849 399 E CB 1.695 31.595 29.700 0.334 0.000 1.198 399 E HN 0.449 nan 8.360 nan 0.000 0.407 400 G N 2.170 111.109 108.800 0.232 0.000 2.596 400 G HA2 -0.280 3.685 3.960 0.007 0.000 0.421 400 G HA3 -0.280 3.685 3.960 0.007 0.000 0.421 400 G C -1.381 173.580 174.900 0.102 0.000 1.364 400 G CA 0.483 45.710 45.100 0.212 0.000 0.954 400 G HN 0.605 nan 8.290 nan 0.000 0.524 401 P HA 0.222 nan 4.420 nan 0.000 0.262 401 P C -0.599 176.447 177.300 -0.423 0.000 1.304 401 P CA 0.281 63.212 63.100 -0.281 0.000 0.859 401 P CB 0.105 31.561 31.700 -0.406 0.000 1.310 402 Y N 0.125 120.322 120.300 -0.172 0.000 2.361 402 Y HA 0.444 4.998 4.550 0.007 0.000 0.332 402 Y C 1.025 176.611 175.900 -0.523 0.000 1.101 402 Y CA -0.684 57.152 58.100 -0.441 0.000 1.137 402 Y CB 1.107 39.126 38.460 -0.734 0.000 1.207 402 Y HN -0.193 nan 8.280 nan 0.000 0.463 403 Q N 3.248 122.815 119.800 -0.389 0.000 2.425 403 Q HA 0.387 4.732 4.340 0.007 0.000 0.254 403 Q C -1.354 174.484 176.000 -0.270 0.000 1.032 403 Q CA -0.362 55.301 55.803 -0.234 0.000 0.798 403 Q CB 0.845 29.518 28.738 -0.108 0.000 1.210 403 Q HN 0.608 nan 8.270 nan 0.000 0.491 404 F N 0.598 120.618 119.950 0.117 0.000 2.403 404 F HA 0.497 5.028 4.527 0.007 0.000 0.326 404 F C 0.521 176.379 175.800 0.096 0.000 1.099 404 F CA -0.787 57.285 58.000 0.118 0.000 1.036 404 F CB 1.218 40.299 39.000 0.136 0.000 1.336 404 F HN 0.308 nan 8.300 nan 0.000 0.497 405 E N 0.166 120.571 120.200 0.342 0.000 2.311 405 E HA 0.349 4.703 4.350 0.007 0.000 0.281 405 E C -1.749 174.953 176.600 0.171 0.000 0.905 405 E CA -0.430 56.089 56.400 0.198 0.000 0.778 405 E CB 1.913 31.700 29.700 0.145 0.000 1.240 405 E HN 0.480 nan 8.360 nan 0.000 0.410 406 S N 3.489 119.261 115.700 0.119 0.000 2.521 406 S HA 0.418 4.892 4.470 0.007 0.000 0.295 406 S C -1.374 173.254 174.600 0.046 0.000 1.098 406 S CA -0.733 57.514 58.200 0.078 0.000 0.999 406 S CB 0.998 64.236 63.200 0.063 0.000 1.034 406 S HN 0.460 nan 8.310 nan 0.000 0.483 407 E N 2.790 123.009 120.200 0.031 0.000 2.165 407 E HA 0.607 4.961 4.350 0.007 0.000 0.266 407 E C -0.004 176.594 176.600 -0.003 0.000 0.889 407 E CA -1.268 55.143 56.400 0.018 0.000 0.756 407 E CB 1.509 31.226 29.700 0.029 0.000 1.131 407 E HN 0.564 nan 8.360 nan 0.000 0.411 408 G N 2.413 111.202 108.800 -0.019 0.000 2.371 408 G HA2 0.532 4.496 3.960 0.007 0.000 0.326 408 G HA3 0.532 4.496 3.960 0.007 0.000 0.326 408 G C -0.958 173.909 174.900 -0.055 0.000 1.127 408 G CA -0.628 44.447 45.100 -0.043 0.000 0.885 408 G HN 0.462 nan 8.290 nan 0.000 0.477 409 K N -0.110 120.251 120.400 -0.065 0.000 2.589 409 K HA 0.613 4.937 4.320 0.007 0.000 0.265 409 K C -1.461 175.091 176.600 -0.081 0.000 0.935 409 K CA -0.511 55.724 56.287 -0.085 0.000 0.850 409 K CB 1.802 34.316 32.500 0.025 0.000 1.372 409 K HN 1.241 nan 8.250 nan 0.000 0.420 410 A N 2.693 125.406 122.820 -0.179 0.000 2.594 410 A HA 0.624 4.949 4.320 0.007 0.000 0.296 410 A C -2.363 175.153 177.584 -0.114 0.000 1.056 410 A CA -0.811 51.178 52.037 -0.081 0.000 0.693 410 A CB 0.552 19.486 19.000 -0.110 0.000 1.278 410 A HN 0.561 nan 8.150 nan 0.000 0.408 411 W N 0.588 121.919 121.300 0.051 0.000 2.647 411 W HA 0.772 5.437 4.660 0.008 0.000 0.353 411 W C -0.380 176.173 176.519 0.056 0.000 1.080 411 W CA -0.592 56.816 57.345 0.104 0.000 1.208 411 W CB 1.653 31.196 29.460 0.138 0.000 1.396 411 W HN 0.573 nan 8.180 nan 0.000 0.573 412 L N 2.458 123.918 121.223 0.395 0.000 2.431 412 L HA 0.501 4.845 4.340 0.007 0.000 0.266 412 L C -1.359 175.742 176.870 0.385 0.000 0.978 412 L CA -1.020 53.999 54.840 0.300 0.000 0.822 412 L CB 1.793 43.972 42.059 0.200 0.000 1.310 412 L HN 0.259 nan 8.230 nan 0.000 0.409 413 F N 1.694 121.786 119.950 0.237 0.000 2.449 413 F HA 0.797 5.328 4.527 0.007 0.000 0.342 413 F C 0.135 176.009 175.800 0.124 0.000 1.127 413 F CA -0.512 57.607 58.000 0.197 0.000 0.975 413 F CB 1.708 40.857 39.000 0.247 0.000 1.146 413 F HN 0.358 nan 8.300 nan 0.000 0.444 414 G N 2.993 111.417 108.800 -0.627 0.000 2.452 414 G HA2 0.615 4.579 3.960 0.007 0.000 0.324 414 G HA3 0.615 4.579 3.960 0.007 0.000 0.324 414 G C -1.645 172.784 174.900 -0.786 0.000 1.214 414 G CA -0.834 43.923 45.100 -0.572 0.000 0.947 414 G HN 0.668 nan 8.290 nan 0.000 0.478 415 T N 0.602 114.813 114.554 -0.572 0.000 3.071 415 T HA 0.476 4.830 4.350 0.007 0.000 0.311 415 T C -0.694 173.781 174.700 -0.375 0.000 1.042 415 T CA -0.795 61.014 62.100 -0.485 0.000 1.028 415 T CB 1.438 70.091 68.868 -0.358 0.000 1.068 415 T HN 0.548 nan 8.240 nan 0.000 0.451 416 N N 1.155 119.565 118.700 -0.483 0.000 2.242 416 N HA 0.697 5.441 4.740 0.007 0.000 0.292 416 N C -1.732 173.401 175.510 -0.627 0.000 1.125 416 N CA -0.806 52.011 53.050 -0.389 0.000 0.783 416 N CB 2.060 40.374 38.487 -0.288 0.000 1.558 416 N HN 0.381 nan 8.380 nan 0.000 0.472 417 F N 1.183 121.000 119.950 -0.220 0.000 2.540 417 F HA 0.472 5.003 4.527 0.007 0.000 0.317 417 F C -0.339 175.251 175.800 -0.351 0.000 1.104 417 F CA -0.872 56.962 58.000 -0.277 0.000 0.913 417 F CB 1.593 40.454 39.000 -0.232 0.000 1.170 417 F HN 0.347 nan 8.300 nan 0.000 0.450 418 N N 2.133 120.729 118.700 -0.172 0.000 2.336 418 N HA 0.297 5.042 4.740 0.007 0.000 0.290 418 N C -2.061 173.405 175.510 -0.073 0.000 1.058 418 N CA -0.599 52.309 53.050 -0.235 0.000 0.865 418 N CB 2.366 40.725 38.487 -0.212 0.000 1.581 418 N HN 0.515 nan 8.380 nan 0.000 0.480 419 Y N 0.991 121.153 120.300 -0.231 0.000 2.587 419 Y HA 0.792 5.346 4.550 0.007 0.000 0.337 419 Y C -1.033 174.876 175.900 0.015 0.000 1.065 419 Y CA -1.010 57.065 58.100 -0.042 0.000 1.126 419 Y CB 1.754 40.255 38.460 0.068 0.000 1.279 419 Y HN 0.855 nan 8.280 nan 0.000 0.489 420 A N 3.469 126.033 122.820 -0.427 0.000 2.387 420 A HA 0.826 5.150 4.320 0.007 0.000 0.303 420 A C -1.627 175.872 177.584 -0.140 0.000 1.145 420 A CA -0.684 51.179 52.037 -0.290 0.000 0.801 420 A CB 0.937 19.857 19.000 -0.132 0.000 1.342 420 A HN 0.730 nan 8.150 nan 0.000 0.440 421 F N 0.000 119.765 119.950 -0.309 0.000 2.286 421 F HA 0.000 4.532 4.527 0.008 0.000 0.279 421 F CA 0.000 57.873 58.000 -0.211 0.000 1.383 421 F CB 0.000 38.955 39.000 -0.074 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574