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 1n2t_1_B DATA FIRST_RESID 8 DATA SEQUENCE TPDRHQFPGL ANKTYFNFGG QGILPTVALE AITAMYGYLQ ENGPFSIAAN DATA SEQUENCE QHIQQLIAQL RQALAETFNV DPNTITITDN VTTGCDIVLW GLDWHQGDEI DATA SEQUENCE LLTDCEHPGI IAIVQAIAAR FGITYRFFPV AATLNQGDAA AVLANHLGPK DATA SEQUENCE TRLVILSHLL WNTGQVLPLA EIMAVCRRHQ GNYPVRVLVD GAQSAGSLPL DATA SEQUENCE DFSRLEVDYY AFTGHAWFAG PAGVGGLYIH GDCLGEINPT YVGWRSITYG DATA SEQUENCE AKGEPTGWAE GGKRFEVATS AYPQYAGLLA ALQLHQRQGT AEERYQAICQ DATA SEQUENCE RSEFLWRGLN QLPHVHCLAT SAPQAGLVSF TVDSPLGHRA IVQKLEEQRI DATA SEQUENCE YLRTIADPDC IRACCHYITD EEEINHLLAR LADFG 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.717 174.700 0.028 0.000 1.109 8 T CA 0.000 62.104 62.100 0.007 0.000 1.349 8 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 9 P HA 0.407 nan 4.420 nan 0.000 0.275 9 P C -0.885 176.448 177.300 0.056 0.000 1.227 9 P CA -0.188 62.990 63.100 0.129 0.000 0.781 9 P CB 0.961 32.775 31.700 0.190 0.000 0.906 10 D N 2.082 122.537 120.400 0.092 0.000 2.522 10 D HA 0.073 4.706 4.640 -0.012 0.000 0.218 10 D C 1.212 177.561 176.300 0.083 0.000 1.149 10 D CA -0.248 53.758 54.000 0.011 0.000 0.981 10 D CB 0.120 40.939 40.800 0.032 0.000 1.041 10 D HN 0.201 nan 8.370 nan 0.000 0.518 11 R N 0.716 121.221 120.500 0.008 0.000 2.159 11 R HA -0.141 4.192 4.340 -0.012 0.000 0.237 11 R C 1.371 177.825 176.300 0.256 0.000 1.131 11 R CA 1.154 57.331 56.100 0.128 0.000 0.982 11 R CB -0.155 30.177 30.300 0.054 0.000 0.868 11 R HN 0.644 nan 8.270 nan 0.000 0.453 12 H N -0.246 118.888 119.070 0.106 0.000 2.518 12 H HA -0.061 4.488 4.556 -0.012 0.000 0.289 12 H C 1.726 177.068 175.328 0.024 0.000 1.051 12 H CA 0.174 56.258 56.048 0.059 0.000 1.280 12 H CB 0.259 30.040 29.762 0.031 0.000 1.380 12 H HN 0.160 nan 8.280 nan 0.000 0.566 13 Q N 0.214 120.081 119.800 0.113 0.000 2.369 13 Q HA -0.035 4.298 4.340 -0.012 0.000 0.206 13 Q C -0.207 175.580 176.000 -0.355 0.000 0.963 13 Q CA 0.765 56.477 55.803 -0.153 0.000 0.894 13 Q CB 0.244 28.805 28.738 -0.296 0.000 0.965 13 Q HN 0.434 nan 8.270 nan 0.000 0.475 14 F N 1.745 121.712 119.950 0.027 0.000 2.371 14 F HA 0.250 4.770 4.527 -0.012 0.000 0.343 14 F C -1.400 174.402 175.800 0.003 0.000 1.150 14 F CA -2.218 55.786 58.000 0.007 0.000 1.220 14 F CB 1.199 40.199 39.000 0.001 0.000 1.475 14 F HN -0.079 nan 8.300 nan 0.000 0.521 15 P HA -0.164 nan 4.420 nan 0.000 0.218 15 P C 1.687 179.005 177.300 0.030 0.000 1.146 15 P CA 1.358 64.488 63.100 0.050 0.000 0.813 15 P CB 0.256 31.960 31.700 0.007 0.000 0.778 16 G N 0.120 108.928 108.800 0.013 0.000 2.498 16 G HA2 -0.166 3.787 3.960 -0.012 0.000 0.219 16 G HA3 -0.166 3.787 3.960 -0.012 0.000 0.219 16 G C 1.622 176.479 174.900 -0.071 0.000 1.119 16 G CA 0.164 45.226 45.100 -0.065 0.000 0.766 16 G HN 0.251 nan 8.290 nan 0.000 0.552 17 L N 0.405 121.628 121.223 0.001 0.000 2.093 17 L HA -0.021 4.312 4.340 -0.012 0.000 0.208 17 L C 3.359 180.248 176.870 0.031 0.000 1.085 17 L CA 0.702 55.550 54.840 0.015 0.000 0.755 17 L CB -0.452 41.644 42.059 0.061 0.000 0.904 17 L HN 0.281 nan 8.230 nan 0.000 0.435 18 A N 0.636 123.478 122.820 0.037 0.000 1.882 18 A HA -0.263 4.050 4.320 -0.012 0.000 0.220 18 A C 1.578 179.181 177.584 0.032 0.000 1.253 18 A CA 2.324 54.381 52.037 0.034 0.000 0.664 18 A CB -0.604 18.409 19.000 0.021 0.000 0.838 18 A HN 0.517 nan 8.150 nan 0.000 0.460 19 N N 0.301 119.020 118.700 0.033 0.000 2.453 19 N HA 0.194 4.927 4.740 -0.012 0.000 0.270 19 N C -0.451 175.113 175.510 0.090 0.000 1.195 19 N CA 0.366 53.444 53.050 0.047 0.000 0.902 19 N CB 0.340 38.849 38.487 0.038 0.000 1.186 19 N HN 0.825 nan 8.380 nan 0.000 0.510 20 K N -2.112 118.357 120.400 0.114 0.000 2.556 20 K HA 0.419 4.732 4.320 -0.012 0.000 0.289 20 K C -1.276 175.455 176.600 0.218 0.000 1.040 20 K CA -0.761 55.658 56.287 0.220 0.000 0.894 20 K CB 0.805 33.482 32.500 0.295 0.000 1.547 20 K HN -0.287 nan 8.250 nan 0.000 0.417 21 T N 1.547 116.296 114.554 0.325 0.000 3.064 21 T HA 0.218 4.561 4.350 -0.012 0.000 0.367 21 T C -1.798 173.075 174.700 0.287 0.000 1.202 21 T CA -0.394 61.872 62.100 0.276 0.000 1.133 21 T CB -0.325 68.803 68.868 0.433 0.000 1.074 21 T HN 0.437 nan 8.240 nan 0.000 0.519 22 Y N 2.191 122.428 120.300 -0.105 0.000 2.327 22 Y HA 0.460 5.003 4.550 -0.012 0.000 0.336 22 Y C -0.300 175.265 175.900 -0.559 0.000 1.035 22 Y CA -0.820 57.138 58.100 -0.237 0.000 1.165 22 Y CB 0.487 38.700 38.460 -0.410 0.000 1.181 22 Y HN 0.632 nan 8.280 nan 0.000 0.494 23 F N 3.594 123.279 119.950 -0.441 0.000 2.815 23 F HA 0.278 4.798 4.527 -0.012 0.000 0.335 23 F C 0.404 175.895 175.800 -0.516 0.000 1.179 23 F CA -0.305 57.537 58.000 -0.264 0.000 1.204 23 F CB 0.319 39.315 39.000 -0.008 0.000 1.050 23 F HN 0.466 nan 8.300 nan 0.000 0.510 24 N N -0.221 117.777 118.700 -1.170 0.000 2.389 24 N HA 0.164 4.897 4.740 -0.012 0.000 0.260 24 N C 1.124 176.310 175.510 -0.540 0.000 1.191 24 N CA 0.037 52.615 53.050 -0.787 0.000 0.885 24 N CB -0.162 37.874 38.487 -0.751 0.000 1.162 24 N HN 0.178 nan 8.380 nan 0.000 0.512 25 F N 0.323 120.060 119.950 -0.355 0.000 2.202 25 F HA -0.071 4.449 4.527 -0.011 0.000 0.301 25 F C 2.452 177.785 175.800 -0.778 0.000 1.082 25 F CA 1.082 58.785 58.000 -0.495 0.000 1.313 25 F CB -0.425 38.041 39.000 -0.891 0.000 1.024 25 F HN 0.175 nan 8.300 nan 0.000 0.495 26 G N -0.375 108.138 108.800 -0.477 0.000 2.471 26 G HA2 -0.050 3.903 3.960 -0.012 0.000 0.219 26 G HA3 -0.050 3.903 3.960 -0.012 0.000 0.219 26 G C 1.912 176.775 174.900 -0.062 0.000 1.125 26 G CA 0.787 45.752 45.100 -0.225 0.000 0.775 26 G HN 0.505 nan 8.290 nan 0.000 0.548 27 G N -1.109 107.663 108.800 -0.046 0.000 2.417 27 G HA2 0.290 4.243 3.960 -0.012 0.000 0.212 27 G HA3 0.290 4.243 3.960 -0.012 0.000 0.212 27 G C 0.568 175.502 174.900 0.058 0.000 1.187 27 G CA 0.558 45.689 45.100 0.052 0.000 0.804 27 G HN 0.516 nan 8.290 nan 0.000 0.534 28 Q N -0.982 118.852 119.800 0.057 0.000 2.403 28 Q HA 0.486 4.819 4.340 -0.012 0.000 0.267 28 Q C -0.643 175.427 176.000 0.118 0.000 0.991 28 Q CA -0.613 55.268 55.803 0.131 0.000 0.906 28 Q CB 1.521 30.409 28.738 0.249 0.000 1.422 28 Q HN 0.326 nan 8.270 nan 0.000 0.400 29 G N 2.722 111.606 108.800 0.139 0.000 2.539 29 G HA2 0.426 4.379 3.960 -0.012 0.000 0.258 29 G HA3 0.426 4.379 3.960 -0.012 0.000 0.258 29 G C -0.153 174.829 174.900 0.136 0.000 1.202 29 G CA -0.589 44.651 45.100 0.233 0.000 0.851 29 G HN 0.637 nan 8.290 nan 0.000 0.556 30 I N 0.591 121.225 120.570 0.106 0.000 2.533 30 I HA 0.025 4.188 4.170 -0.012 0.000 0.284 30 I C 0.282 176.552 176.117 0.255 0.000 1.109 30 I CA -0.376 60.924 61.300 -0.001 0.000 1.412 30 I CB 1.172 39.142 38.000 -0.051 0.000 1.396 30 I HN 0.209 nan 8.210 nan 0.000 0.543 31 L N 10.815 132.121 121.223 0.138 0.000 2.418 31 L HA 0.323 4.656 4.340 -0.012 0.000 0.274 31 L C -2.020 174.880 176.870 0.051 0.000 1.135 31 L CA -1.128 53.792 54.840 0.133 0.000 0.870 31 L CB 0.174 42.277 42.059 0.072 0.000 1.154 31 L HN 0.354 nan 8.230 nan 0.000 0.462 32 P HA 0.120 nan 4.420 nan 0.000 0.277 32 P C 0.297 177.467 177.300 -0.216 0.000 1.240 32 P CA -0.327 62.526 63.100 -0.412 0.000 0.798 32 P CB 0.838 32.081 31.700 -0.761 0.000 0.979 33 T N 1.330 115.757 114.554 -0.211 0.000 2.699 33 T HA -0.144 4.199 4.350 -0.012 0.000 0.268 33 T C 1.674 176.320 174.700 -0.091 0.000 1.036 33 T CA 2.379 64.411 62.100 -0.113 0.000 1.147 33 T CB -0.891 67.921 68.868 -0.093 0.000 0.862 33 T HN 0.445 nan 8.240 nan 0.000 0.446 34 V N 0.565 120.404 119.914 -0.124 0.000 2.720 34 V HA -0.024 4.089 4.120 -0.012 0.000 0.256 34 V C 2.542 178.604 176.094 -0.054 0.000 1.082 34 V CA 1.416 63.666 62.300 -0.084 0.000 1.101 34 V CB -1.495 30.267 31.823 -0.102 0.000 0.693 34 V HN 0.461 nan 8.190 nan 0.000 0.479 35 A N 0.546 123.331 122.820 -0.059 0.000 1.874 35 A HA 0.038 4.351 4.320 -0.012 0.000 0.214 35 A C 2.100 179.695 177.584 0.018 0.000 1.189 35 A CA 1.653 53.684 52.037 -0.009 0.000 0.615 35 A CB -0.586 18.420 19.000 0.010 0.000 0.830 35 A HN 0.531 nan 8.150 nan 0.000 0.443 36 L N 0.308 121.537 121.223 0.011 0.000 2.083 36 L HA -0.136 4.197 4.340 -0.012 0.000 0.209 36 L C 2.173 179.068 176.870 0.042 0.000 1.083 36 L CA 2.201 57.062 54.840 0.034 0.000 0.752 36 L CB -0.529 41.543 42.059 0.021 0.000 0.899 36 L HN 0.516 nan 8.230 nan 0.000 0.433 37 E N -0.510 119.702 120.200 0.020 0.000 2.051 37 E HA -0.234 4.109 4.350 -0.012 0.000 0.192 37 E C 2.186 178.812 176.600 0.044 0.000 0.991 37 E CA 1.178 57.595 56.400 0.028 0.000 0.799 37 E CB -0.344 29.361 29.700 0.009 0.000 0.748 37 E HN 0.646 nan 8.360 nan 0.000 0.449 38 A N 1.098 123.938 122.820 0.033 0.000 1.933 38 A HA -0.176 4.137 4.320 -0.012 0.000 0.218 38 A C 2.164 179.777 177.584 0.049 0.000 1.175 38 A CA 1.102 53.161 52.037 0.036 0.000 0.628 38 A CB -0.553 18.461 19.000 0.022 0.000 0.814 38 A HN 0.134 nan 8.150 nan 0.000 0.444 39 I N -0.629 119.978 120.570 0.062 0.000 2.163 39 I HA -0.213 3.950 4.170 -0.012 0.000 0.240 39 I C 2.615 178.820 176.117 0.146 0.000 1.081 39 I CA 1.778 63.121 61.300 0.073 0.000 1.353 39 I CB -0.666 37.406 38.000 0.119 0.000 1.054 39 I HN 0.246 nan 8.210 nan 0.000 0.407 40 T N 0.848 115.509 114.554 0.178 0.000 2.720 40 T HA -0.189 4.154 4.350 -0.012 0.000 0.268 40 T C 2.018 176.832 174.700 0.190 0.000 1.037 40 T CA 1.490 63.721 62.100 0.220 0.000 1.144 40 T CB -0.374 68.571 68.868 0.129 0.000 0.864 40 T HN 0.479 nan 8.240 nan 0.000 0.444 41 A N 1.354 124.250 122.820 0.127 0.000 1.972 41 A HA -0.023 4.290 4.320 -0.012 0.000 0.219 41 A C 2.294 179.966 177.584 0.147 0.000 1.169 41 A CA 1.197 53.307 52.037 0.122 0.000 0.635 41 A CB -0.540 18.517 19.000 0.094 0.000 0.810 41 A HN 0.285 nan 8.150 nan 0.000 0.446 42 M N -1.725 117.934 119.600 0.098 0.000 2.175 42 M HA -0.070 4.403 4.480 -0.012 0.000 0.264 42 M C 1.944 178.294 176.300 0.083 0.000 1.063 42 M CA 1.298 56.639 55.300 0.069 0.000 1.119 42 M CB -1.099 31.467 32.600 -0.057 0.000 1.377 42 M HN 0.616 nan 8.290 nan 0.000 0.415 43 Y N -0.383 119.992 120.300 0.124 0.000 2.224 43 Y HA -0.152 4.391 4.550 -0.012 0.000 0.289 43 Y C 2.468 178.426 175.900 0.097 0.000 1.146 43 Y CA 1.265 59.427 58.100 0.104 0.000 1.182 43 Y CB -0.741 37.761 38.460 0.070 0.000 0.983 43 Y HN 0.327 nan 8.280 nan 0.000 0.524 44 G N -1.202 107.747 108.800 0.248 0.000 2.418 44 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.217 44 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.217 44 G C 1.438 176.405 174.900 0.112 0.000 1.158 44 G CA 0.911 46.100 45.100 0.149 0.000 0.771 44 G HN 0.460 nan 8.290 nan 0.000 0.545 45 Y N 1.177 121.492 120.300 0.024 0.000 2.145 45 Y HA -0.027 4.516 4.550 -0.012 0.000 0.286 45 Y C 2.587 178.467 175.900 -0.033 0.000 1.145 45 Y CA 1.351 59.422 58.100 -0.048 0.000 1.148 45 Y CB -0.229 38.161 38.460 -0.117 0.000 0.981 45 Y HN 0.106 nan 8.280 nan 0.000 0.507 46 L N 0.079 121.454 121.223 0.253 0.000 2.083 46 L HA -0.254 4.079 4.340 -0.012 0.000 0.209 46 L C 2.664 179.577 176.870 0.073 0.000 1.083 46 L CA 1.898 56.850 54.840 0.187 0.000 0.752 46 L CB -0.679 41.507 42.059 0.212 0.000 0.899 46 L HN 0.325 nan 8.230 nan 0.000 0.433 47 Q N -0.026 119.819 119.800 0.075 0.000 2.079 47 Q HA -0.201 4.132 4.340 -0.012 0.000 0.200 47 Q C 2.016 177.997 176.000 -0.031 0.000 0.974 47 Q CA 1.264 57.091 55.803 0.040 0.000 0.840 47 Q CB 0.183 28.955 28.738 0.056 0.000 0.898 47 Q HN 0.415 nan 8.270 nan 0.000 0.430 48 E N 0.234 120.376 120.200 -0.096 0.000 2.152 48 E HA -0.062 4.281 4.350 -0.012 0.000 0.192 48 E C 1.160 177.633 176.600 -0.212 0.000 0.983 48 E CA 0.713 57.020 56.400 -0.153 0.000 0.818 48 E CB 0.062 29.647 29.700 -0.191 0.000 0.758 48 E HN 0.471 nan 8.360 nan 0.000 0.467 49 N N -0.611 117.904 118.700 -0.307 0.000 2.197 49 N HA 0.095 4.828 4.740 -0.012 0.000 0.201 49 N C 0.886 176.319 175.510 -0.129 0.000 1.148 49 N CA 0.565 53.437 53.050 -0.297 0.000 0.883 49 N CB 1.952 40.071 38.487 -0.614 0.000 1.012 49 N HN 0.093 nan 8.380 nan 0.000 0.507 50 G N 1.444 110.209 108.800 -0.059 0.000 3.535 50 G HA2 0.104 4.057 3.960 -0.012 0.000 0.169 50 G HA3 0.104 4.057 3.960 -0.012 0.000 0.169 50 G C -1.778 173.156 174.900 0.057 0.000 1.241 50 G CA -0.004 45.107 45.100 0.019 0.000 1.334 50 G HN -0.054 nan 8.290 nan 0.000 0.717 51 P HA 0.141 nan 4.420 nan 0.000 0.225 51 P C -0.295 177.108 177.300 0.173 0.000 1.156 51 P CA 0.546 63.731 63.100 0.143 0.000 0.787 51 P CB 0.310 32.112 31.700 0.170 0.000 0.802 52 F N 1.899 121.871 119.950 0.037 0.000 2.402 52 F HA 0.442 4.962 4.527 -0.012 0.000 0.355 52 F C -0.047 175.755 175.800 0.003 0.000 1.123 52 F CA -0.015 57.996 58.000 0.020 0.000 1.021 52 F CB 1.127 40.128 39.000 0.001 0.000 1.160 52 F HN -0.057 nan 8.300 nan 0.000 0.451 53 S N 4.381 119.902 115.700 -0.299 0.000 2.643 53 S HA 0.363 4.826 4.470 -0.012 0.000 0.266 53 S C 0.447 174.909 174.600 -0.229 0.000 1.130 53 S CA -0.920 57.184 58.200 -0.160 0.000 0.817 53 S CB 0.458 63.633 63.200 -0.043 0.000 1.107 53 S HN 0.514 nan 8.310 nan 0.000 0.471 54 I N 1.220 121.713 120.570 -0.129 0.000 2.127 54 I HA -0.137 4.026 4.170 -0.012 0.000 0.241 54 I C 2.991 179.067 176.117 -0.068 0.000 1.075 54 I CA 1.968 63.204 61.300 -0.106 0.000 1.334 54 I CB -0.926 37.040 38.000 -0.057 0.000 1.040 54 I HN 0.850 nan 8.210 nan 0.000 0.405 55 A N 0.797 123.599 122.820 -0.029 0.000 1.883 55 A HA -0.191 4.122 4.320 -0.012 0.000 0.217 55 A C 2.549 180.197 177.584 0.106 0.000 1.186 55 A CA 2.126 54.185 52.037 0.036 0.000 0.624 55 A CB -0.996 18.016 19.000 0.020 0.000 0.822 55 A HN 0.450 nan 8.150 nan 0.000 0.444 56 A N 0.121 122.987 122.820 0.076 0.000 1.877 56 A HA -0.196 4.117 4.320 -0.012 0.000 0.216 56 A C 1.909 179.500 177.584 0.012 0.000 1.186 56 A CA 1.883 54.008 52.037 0.147 0.000 0.620 56 A CB -0.696 18.350 19.000 0.076 0.000 0.822 56 A HN 0.541 nan 8.150 nan 0.000 0.443 57 N N -0.294 118.323 118.700 -0.139 0.000 2.166 57 N HA -0.197 4.536 4.740 -0.012 0.000 0.186 57 N C 1.861 177.298 175.510 -0.122 0.000 1.019 57 N CA 1.630 54.556 53.050 -0.207 0.000 0.856 57 N CB -0.493 37.789 38.487 -0.341 0.000 0.993 57 N HN 0.807 nan 8.380 nan 0.000 0.426 58 Q N -0.227 119.534 119.800 -0.064 0.000 2.079 58 Q HA -0.186 4.147 4.340 -0.012 0.000 0.200 58 Q C 1.837 177.818 176.000 -0.031 0.000 0.974 58 Q CA 1.332 57.114 55.803 -0.035 0.000 0.840 58 Q CB -0.145 28.591 28.738 -0.003 0.000 0.898 58 Q HN 0.456 nan 8.270 nan 0.000 0.430 59 H N 0.187 119.187 119.070 -0.115 0.000 2.387 59 H HA -0.062 4.487 4.556 -0.012 0.000 0.299 59 H C 1.760 176.950 175.328 -0.230 0.000 1.090 59 H CA 2.035 57.953 56.048 -0.217 0.000 1.332 59 H CB -0.056 29.467 29.762 -0.398 0.000 1.386 59 H HN 0.303 nan 8.280 nan 0.000 0.516 60 I N -0.051 120.403 120.570 -0.192 0.000 2.252 60 I HA -0.266 3.897 4.170 -0.012 0.000 0.245 60 I C 2.378 178.335 176.117 -0.268 0.000 1.102 60 I CA 1.295 62.394 61.300 -0.336 0.000 1.385 60 I CB -0.269 37.403 38.000 -0.546 0.000 1.064 60 I HN 0.395 nan 8.210 nan 0.000 0.414 61 Q N 0.136 119.828 119.800 -0.179 0.000 2.119 61 Q HA -0.242 4.091 4.340 -0.012 0.000 0.201 61 Q C 2.240 178.187 176.000 -0.089 0.000 0.972 61 Q CA 1.339 57.085 55.803 -0.095 0.000 0.847 61 Q CB -0.045 28.664 28.738 -0.049 0.000 0.903 61 Q HN 0.587 nan 8.270 nan 0.000 0.433 62 Q N 0.127 119.847 119.800 -0.134 0.000 2.079 62 Q HA -0.158 4.175 4.340 -0.012 0.000 0.200 62 Q C 2.141 178.048 176.000 -0.156 0.000 0.974 62 Q CA 0.907 56.627 55.803 -0.137 0.000 0.840 62 Q CB -0.108 28.530 28.738 -0.166 0.000 0.898 62 Q HN 0.249 nan 8.270 nan 0.000 0.430 63 L N 0.708 121.796 121.223 -0.225 0.000 2.046 63 L HA -0.146 4.187 4.340 -0.012 0.000 0.208 63 L C 1.923 178.780 176.870 -0.022 0.000 1.077 63 L CA 1.571 56.314 54.840 -0.161 0.000 0.747 63 L CB -0.289 41.654 42.059 -0.194 0.000 0.896 63 L HN 0.178 nan 8.230 nan 0.000 0.432 64 I N -0.223 120.360 120.570 0.022 0.000 2.226 64 I HA -0.285 3.878 4.170 -0.012 0.000 0.245 64 I C 2.593 178.724 176.117 0.025 0.000 1.100 64 I CA 1.170 62.530 61.300 0.099 0.000 1.374 64 I CB -0.686 37.394 38.000 0.133 0.000 1.057 64 I HN 0.387 nan 8.210 nan 0.000 0.413 65 A N -0.038 122.781 122.820 -0.002 0.000 1.930 65 A HA -0.269 4.044 4.320 -0.012 0.000 0.217 65 A C 2.300 179.874 177.584 -0.017 0.000 1.175 65 A CA 1.653 53.686 52.037 -0.006 0.000 0.627 65 A CB -0.627 18.365 19.000 -0.014 0.000 0.815 65 A HN 0.471 nan 8.150 nan 0.000 0.443 66 Q N -1.053 118.727 119.800 -0.033 0.000 2.084 66 Q HA -0.161 4.172 4.340 -0.012 0.000 0.202 66 Q C 1.997 177.975 176.000 -0.037 0.000 0.978 66 Q CA 1.638 57.417 55.803 -0.040 0.000 0.844 66 Q CB -0.209 28.494 28.738 -0.059 0.000 0.898 66 Q HN 0.577 nan 8.270 nan 0.000 0.426 67 L N 0.598 121.801 121.223 -0.033 0.000 2.056 67 L HA -0.125 4.208 4.340 -0.012 0.000 0.207 67 L C 2.333 179.180 176.870 -0.039 0.000 1.078 67 L CA 1.765 56.575 54.840 -0.050 0.000 0.749 67 L CB -0.498 41.511 42.059 -0.083 0.000 0.901 67 L HN 0.102 nan 8.230 nan 0.000 0.433 68 R N -0.953 119.536 120.500 -0.019 0.000 2.091 68 R HA -0.243 4.090 4.340 -0.012 0.000 0.238 68 R C 2.365 178.680 176.300 0.026 0.000 1.136 68 R CA 1.825 57.937 56.100 0.020 0.000 0.959 68 R CB -0.203 30.115 30.300 0.029 0.000 0.856 68 R HN 0.493 nan 8.270 nan 0.000 0.437 69 Q N 0.098 119.899 119.800 0.001 0.000 2.079 69 Q HA -0.031 4.302 4.340 -0.012 0.000 0.200 69 Q C 1.752 177.733 176.000 -0.032 0.000 0.974 69 Q CA 1.997 57.796 55.803 -0.006 0.000 0.840 69 Q CB -0.223 28.507 28.738 -0.015 0.000 0.898 69 Q HN 0.397 nan 8.270 nan 0.000 0.430 70 A N 0.003 122.790 122.820 -0.054 0.000 1.933 70 A HA -0.111 4.202 4.320 -0.012 0.000 0.218 70 A C 1.878 179.374 177.584 -0.146 0.000 1.175 70 A CA 1.300 53.280 52.037 -0.096 0.000 0.628 70 A CB -0.625 18.316 19.000 -0.099 0.000 0.814 70 A HN 0.423 nan 8.150 nan 0.000 0.444 71 L N -0.405 120.756 121.223 -0.103 0.000 2.056 71 L HA -0.090 4.243 4.340 -0.012 0.000 0.207 71 L C 2.979 179.817 176.870 -0.053 0.000 1.078 71 L CA 1.864 56.639 54.840 -0.108 0.000 0.749 71 L CB -1.446 40.682 42.059 0.115 0.000 0.901 71 L HN 0.415 nan 8.230 nan 0.000 0.433 72 A N -0.751 122.094 122.820 0.042 0.000 1.908 72 A HA -0.237 4.075 4.320 -0.012 0.000 0.218 72 A C 2.194 179.763 177.584 -0.025 0.000 1.181 72 A CA 1.815 53.900 52.037 0.080 0.000 0.627 72 A CB -0.508 18.538 19.000 0.077 0.000 0.818 72 A HN 0.533 nan 8.150 nan 0.000 0.445 73 E N -1.021 119.128 120.200 -0.086 0.000 2.150 73 E HA -0.105 4.238 4.350 -0.012 0.000 0.193 73 E C 1.998 178.466 176.600 -0.220 0.000 0.985 73 E CA 1.348 57.675 56.400 -0.121 0.000 0.814 73 E CB -0.282 29.356 29.700 -0.103 0.000 0.752 73 E HN 0.598 nan 8.360 nan 0.000 0.466 74 T N 0.466 114.804 114.554 -0.361 0.000 2.746 74 T HA -0.126 4.217 4.350 -0.012 0.000 0.267 74 T C 1.144 175.404 174.700 -0.732 0.000 1.039 74 T CA 1.121 62.862 62.100 -0.598 0.000 1.142 74 T CB -0.180 68.128 68.868 -0.933 0.000 0.866 74 T HN 0.160 nan 8.240 nan 0.000 0.444 75 F N 0.856 120.582 119.950 -0.373 0.000 2.695 75 F HA 0.358 4.878 4.527 -0.012 0.000 0.303 75 F C 1.068 176.590 175.800 -0.464 0.000 1.091 75 F CA -0.528 57.089 58.000 -0.638 0.000 1.300 75 F CB -0.432 37.989 39.000 -0.966 0.000 1.071 75 F HN 0.122 nan 8.300 nan 0.000 0.578 76 N N 1.639 120.251 118.700 -0.148 0.000 2.746 76 N HA -0.171 4.562 4.740 -0.012 0.000 0.250 76 N C -0.919 174.582 175.510 -0.016 0.000 1.055 76 N CA 0.211 53.210 53.050 -0.084 0.000 0.699 76 N CB -0.675 37.755 38.487 -0.095 0.000 0.919 76 N HN 0.209 nan 8.380 nan 0.000 0.548 77 V N -2.960 116.975 119.914 0.035 0.000 3.167 77 V HA 0.582 4.695 4.120 -0.012 0.000 0.310 77 V C -0.050 176.107 176.094 0.106 0.000 1.207 77 V CA -1.028 61.339 62.300 0.110 0.000 1.059 77 V CB 1.737 33.703 31.823 0.238 0.000 1.079 77 V HN 0.104 nan 8.190 nan 0.000 0.446 78 D N 0.734 121.203 120.400 0.116 0.000 2.302 78 D HA 0.362 4.995 4.640 -0.012 0.000 0.248 78 D C -1.869 174.495 176.300 0.107 0.000 1.094 78 D CA -1.555 52.494 54.000 0.081 0.000 0.897 78 D CB 2.248 43.079 40.800 0.053 0.000 1.200 78 D HN 0.353 nan 8.370 nan 0.000 0.429 79 P HA -0.101 nan 4.420 nan 0.000 0.218 79 P C 0.739 178.090 177.300 0.085 0.000 1.146 79 P CA 1.134 64.285 63.100 0.084 0.000 0.813 79 P CB 0.152 31.883 31.700 0.051 0.000 0.778 80 N N -1.474 117.264 118.700 0.063 0.000 2.443 80 N HA -0.089 4.644 4.740 -0.012 0.000 0.184 80 N C 1.176 176.715 175.510 0.048 0.000 1.037 80 N CA 1.281 54.358 53.050 0.045 0.000 0.896 80 N CB -0.149 38.351 38.487 0.023 0.000 0.959 80 N HN 0.301 nan 8.380 nan 0.000 0.442 81 T N -1.869 112.732 114.554 0.078 0.000 3.107 81 T HA 0.183 4.526 4.350 -0.012 0.000 0.249 81 T C 0.546 175.323 174.700 0.129 0.000 1.096 81 T CA -0.017 62.107 62.100 0.040 0.000 1.012 81 T CB 0.185 69.088 68.868 0.059 0.000 0.977 81 T HN -0.092 nan 8.240 nan 0.000 0.527 82 I N 2.466 123.150 120.570 0.191 0.000 2.359 82 I HA 0.396 4.559 4.170 -0.012 0.000 0.294 82 I C -0.142 176.077 176.117 0.170 0.000 0.987 82 I CA -0.455 60.992 61.300 0.245 0.000 1.225 82 I CB 1.173 39.339 38.000 0.277 0.000 1.366 82 I HN 0.064 nan 8.210 nan 0.000 0.466 83 T N 7.053 121.705 114.554 0.163 0.000 2.807 83 T HA 0.602 4.945 4.350 -0.012 0.000 0.279 83 T C 0.164 174.893 174.700 0.048 0.000 0.993 83 T CA -0.369 61.799 62.100 0.114 0.000 0.970 83 T CB 1.532 70.485 68.868 0.142 0.000 0.950 83 T HN 0.240 nan 8.240 nan 0.000 0.441 84 I N 3.811 124.392 120.570 0.017 0.000 2.342 84 I HA 0.399 4.562 4.170 -0.012 0.000 0.291 84 I C 1.084 177.181 176.117 -0.033 0.000 1.010 84 I CA -0.355 60.912 61.300 -0.056 0.000 1.308 84 I CB 1.253 39.160 38.000 -0.155 0.000 1.400 84 I HN 0.733 nan 8.210 nan 0.000 0.488 85 T N 0.046 114.564 114.554 -0.060 0.000 2.676 85 T HA 0.367 4.710 4.350 -0.012 0.000 0.269 85 T C 0.183 174.893 174.700 0.016 0.000 0.952 85 T CA -0.633 61.454 62.100 -0.022 0.000 1.040 85 T CB 1.781 70.607 68.868 -0.071 0.000 1.352 85 T HN 0.400 nan 8.240 nan 0.000 0.554 86 D N 0.436 120.853 120.400 0.029 0.000 2.392 86 D HA 0.232 4.865 4.640 -0.012 0.000 0.206 86 D C 0.123 176.450 176.300 0.045 0.000 1.046 86 D CA 0.450 54.483 54.000 0.054 0.000 0.865 86 D CB 0.058 40.885 40.800 0.045 0.000 0.969 86 D HN 0.721 nan 8.370 nan 0.000 0.509 87 N N -2.449 116.267 118.700 0.027 0.000 3.356 87 N HA 0.050 4.783 4.740 -0.012 0.000 0.246 87 N C 0.276 175.795 175.510 0.015 0.000 1.480 87 N CA -0.662 52.427 53.050 0.065 0.000 0.877 87 N CB 0.933 39.445 38.487 0.043 0.000 1.431 87 N HN -0.307 nan 8.380 nan 0.000 0.500 88 V N -0.011 119.928 119.914 0.043 0.000 2.295 88 V HA -0.221 3.892 4.120 -0.012 0.000 0.246 88 V C 1.986 178.039 176.094 -0.068 0.000 1.049 88 V CA 2.601 64.891 62.300 -0.016 0.000 1.024 88 V CB -1.208 30.605 31.823 -0.016 0.000 0.648 88 V HN 0.864 nan 8.190 nan 0.000 0.447 89 T N -0.279 114.233 114.554 -0.070 0.000 2.665 89 T HA -0.247 4.096 4.350 -0.012 0.000 0.268 89 T C 1.942 176.597 174.700 -0.076 0.000 1.035 89 T CA 2.222 64.275 62.100 -0.077 0.000 1.151 89 T CB -0.515 68.318 68.868 -0.058 0.000 0.862 89 T HN 0.561 nan 8.240 nan 0.000 0.438 90 T N 1.167 115.679 114.554 -0.070 0.000 2.720 90 T HA -0.082 4.261 4.350 -0.012 0.000 0.268 90 T C 2.259 176.891 174.700 -0.113 0.000 1.037 90 T CA 1.364 63.413 62.100 -0.086 0.000 1.144 90 T CB -0.933 67.896 68.868 -0.064 0.000 0.864 90 T HN 0.552 nan 8.240 nan 0.000 0.444 91 G N 0.324 109.049 108.800 -0.125 0.000 2.440 91 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.218 91 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.218 91 G C 1.888 176.690 174.900 -0.163 0.000 1.154 91 G CA 1.137 46.145 45.100 -0.153 0.000 0.767 91 G HN 0.558 nan 8.290 nan 0.000 0.552 92 C N 0.361 119.580 119.300 -0.136 0.000 2.446 92 C HA 0.000 4.453 4.460 -0.012 0.000 0.277 92 C C 2.534 177.442 174.990 -0.135 0.000 1.275 92 C CA 0.643 59.575 59.018 -0.145 0.000 1.727 92 C CB -0.578 27.088 27.740 -0.123 0.000 2.010 92 C HN 0.453 nan 8.230 nan 0.000 0.486 93 D N 0.815 121.166 120.400 -0.081 0.000 2.117 93 D HA -0.083 4.550 4.640 -0.012 0.000 0.197 93 D C 1.960 178.270 176.300 0.016 0.000 0.987 93 D CA 1.190 55.212 54.000 0.036 0.000 0.829 93 D CB -0.251 40.546 40.800 -0.005 0.000 0.961 93 D HN 0.484 nan 8.370 nan 0.000 0.460 94 I N 0.619 121.104 120.570 -0.142 0.000 2.127 94 I HA -0.256 3.907 4.170 -0.012 0.000 0.241 94 I C 2.528 178.439 176.117 -0.343 0.000 1.075 94 I CA 0.759 61.906 61.300 -0.255 0.000 1.334 94 I CB -0.197 37.573 38.000 -0.384 0.000 1.040 94 I HN -0.113 nan 8.210 nan 0.000 0.405 95 V N 0.938 120.618 119.914 -0.390 0.000 2.307 95 V HA -0.259 3.854 4.120 -0.012 0.000 0.245 95 V C 2.351 178.209 176.094 -0.393 0.000 1.045 95 V CA 1.685 63.670 62.300 -0.525 0.000 1.024 95 V CB -0.515 30.917 31.823 -0.652 0.000 0.651 95 V HN 0.345 nan 8.190 nan 0.000 0.449 96 L N -1.819 119.250 121.223 -0.257 0.000 2.017 96 L HA -0.175 4.158 4.340 -0.012 0.000 0.208 96 L C 2.381 179.180 176.870 -0.117 0.000 1.073 96 L CA 1.939 56.678 54.840 -0.170 0.000 0.745 96 L CB -0.514 41.380 42.059 -0.275 0.000 0.894 96 L HN 0.377 nan 8.230 nan 0.000 0.432 97 W N -0.341 120.934 121.300 -0.043 0.000 2.584 97 W HA 0.019 4.672 4.660 -0.012 0.000 0.264 97 W C 2.363 178.846 176.519 -0.060 0.000 1.264 97 W CA 0.714 58.073 57.345 0.023 0.000 1.306 97 W CB -0.394 29.064 29.460 -0.004 0.000 1.110 97 W HN 0.081 nan 8.180 nan 0.000 0.606 98 G N 0.215 109.010 108.800 -0.009 0.000 2.464 98 G HA2 -0.031 3.922 3.960 -0.012 0.000 0.217 98 G HA3 -0.031 3.922 3.960 -0.012 0.000 0.217 98 G C 0.601 175.337 174.900 -0.273 0.000 1.138 98 G CA -0.086 44.939 45.100 -0.125 0.000 0.793 98 G HN -0.026 nan 8.290 nan 0.000 0.539 99 L N 0.956 121.886 121.223 -0.488 0.000 2.426 99 L HA 0.146 4.479 4.340 -0.012 0.000 0.271 99 L C 0.151 176.445 176.870 -0.961 0.000 1.169 99 L CA -0.527 53.810 54.840 -0.839 0.000 0.836 99 L CB 0.961 42.200 42.059 -1.367 0.000 1.112 99 L HN -0.028 nan 8.230 nan 0.000 0.465 100 D N 2.814 122.753 120.400 -0.768 0.000 2.688 100 D HA 0.070 4.703 4.640 -0.012 0.000 0.228 100 D C -0.616 175.155 176.300 -0.882 0.000 1.116 100 D CA -0.255 53.372 54.000 -0.621 0.000 1.023 100 D CB -0.142 40.452 40.800 -0.344 0.000 1.100 100 D HN 0.132 nan 8.370 nan 0.000 0.487 101 W N 1.310 122.139 121.300 -0.784 0.000 2.210 101 W HA 0.231 4.884 4.660 -0.012 0.000 0.330 101 W C 0.693 176.893 176.519 -0.531 0.000 1.334 101 W CA -0.253 56.667 57.345 -0.709 0.000 1.227 101 W CB 0.366 29.350 29.460 -0.792 0.000 1.178 101 W HN 0.287 nan 8.180 nan 0.000 0.560 102 H N 0.705 119.918 119.070 0.239 0.000 2.572 102 H HA 0.197 4.746 4.556 -0.012 0.000 0.359 102 H C -0.358 175.100 175.328 0.217 0.000 1.134 102 H CA -1.231 54.951 56.048 0.224 0.000 1.187 102 H CB 1.212 31.097 29.762 0.205 0.000 1.597 102 H HN 0.324 nan 8.280 nan 0.000 0.524 103 Q N 1.139 121.121 119.800 0.304 0.000 2.304 103 Q HA 0.069 4.402 4.340 -0.012 0.000 0.315 103 Q C 0.831 176.938 176.000 0.178 0.000 1.075 103 Q CA 1.255 57.178 55.803 0.199 0.000 0.988 103 Q CB 0.365 29.195 28.738 0.152 0.000 1.146 103 Q HN 1.109 nan 8.270 nan 0.000 0.383 104 G N 2.388 111.265 108.800 0.128 0.000 2.213 104 G HA2 -0.209 3.744 3.960 -0.012 0.000 0.236 104 G HA3 -0.209 3.744 3.960 -0.012 0.000 0.236 104 G C -0.271 174.714 174.900 0.141 0.000 0.991 104 G CA -0.056 45.112 45.100 0.114 0.000 0.629 104 G HN 0.635 nan 8.290 nan 0.000 0.517 105 D N 1.076 121.588 120.400 0.187 0.000 2.423 105 D HA 0.464 5.097 4.640 -0.012 0.000 0.238 105 D C 0.510 176.861 176.300 0.084 0.000 1.142 105 D CA 0.511 54.634 54.000 0.206 0.000 0.884 105 D CB 1.019 41.982 40.800 0.272 0.000 1.199 105 D HN 0.604 nan 8.370 nan 0.000 0.438 106 E N 1.321 121.573 120.200 0.087 0.000 2.212 106 E HA 0.505 4.848 4.350 -0.012 0.000 0.268 106 E C -1.058 175.539 176.600 -0.004 0.000 0.902 106 E CA -0.655 55.753 56.400 0.013 0.000 0.779 106 E CB 1.108 30.824 29.700 0.027 0.000 1.172 106 E HN 0.332 nan 8.360 nan 0.000 0.409 107 I N 4.772 125.302 120.570 -0.067 0.000 2.433 107 I HA 0.308 4.471 4.170 -0.012 0.000 0.292 107 I C -0.669 175.426 176.117 -0.036 0.000 1.001 107 I CA -0.857 60.402 61.300 -0.068 0.000 1.119 107 I CB 1.467 39.350 38.000 -0.194 0.000 1.289 107 I HN 0.440 nan 8.210 nan 0.000 0.438 108 L N 7.039 128.264 121.223 0.002 0.000 2.313 108 L HA 0.575 4.908 4.340 -0.012 0.000 0.283 108 L C -1.057 175.929 176.870 0.194 0.000 1.013 108 L CA -0.742 54.145 54.840 0.078 0.000 0.816 108 L CB 1.565 43.640 42.059 0.026 0.000 1.236 108 L HN 0.358 nan 8.230 nan 0.000 0.419 109 L N 1.527 122.849 121.223 0.164 0.000 2.323 109 L HA 0.619 4.951 4.340 -0.012 0.000 0.265 109 L C 0.622 177.426 176.870 -0.109 0.000 1.012 109 L CA -0.483 54.416 54.840 0.098 0.000 0.820 109 L CB 1.887 43.946 42.059 -0.000 0.000 1.334 109 L HN 0.603 nan 8.230 nan 0.000 0.427 110 T N -3.253 111.063 114.554 -0.396 0.000 2.754 110 T HA 0.199 4.542 4.350 -0.012 0.000 0.286 110 T C 0.523 175.103 174.700 -0.200 0.000 0.997 110 T CA -0.191 61.433 62.100 -0.794 0.000 0.982 110 T CB 0.565 69.094 68.868 -0.565 0.000 1.027 110 T HN 0.732 nan 8.240 nan 0.000 0.529 111 D N -1.206 119.052 120.400 -0.238 0.000 2.319 111 D HA 0.079 4.712 4.640 -0.012 0.000 0.230 111 D C 0.659 176.885 176.300 -0.124 0.000 1.094 111 D CA -0.362 53.526 54.000 -0.187 0.000 0.856 111 D CB -0.989 39.697 40.800 -0.190 0.000 0.915 111 D HN 0.463 nan 8.370 nan 0.000 0.517 112 C N 0.980 120.247 119.300 -0.055 0.000 2.976 112 C HA 0.261 4.714 4.460 -0.012 0.000 0.274 112 C C 0.325 175.415 174.990 0.167 0.000 1.487 112 C CA -0.658 58.411 59.018 0.084 0.000 1.789 112 C CB -0.714 27.075 27.740 0.082 0.000 2.771 112 C HN 0.130 nan 8.230 nan 0.000 0.551 113 E N 0.798 121.037 120.200 0.067 0.000 2.349 113 E HA 0.156 4.499 4.350 -0.012 0.000 0.262 113 E C 0.045 176.606 176.600 -0.065 0.000 1.088 113 E CA -0.053 56.349 56.400 0.003 0.000 0.899 113 E CB 0.306 30.013 29.700 0.013 0.000 1.044 113 E HN 0.465 nan 8.360 nan 0.000 0.420 114 H N 2.020 120.864 119.070 -0.376 0.000 2.848 114 H HA 0.014 4.562 4.556 -0.012 0.000 0.341 114 H C -1.542 173.635 175.328 -0.251 0.000 1.060 114 H CA -1.316 54.395 56.048 -0.563 0.000 1.444 114 H CB 1.023 30.384 29.762 -0.669 0.000 1.446 114 H HN 0.110 nan 8.280 nan 0.000 0.583 115 P HA -0.148 nan 4.420 nan 0.000 0.216 115 P C 1.390 178.637 177.300 -0.088 0.000 1.153 115 P CA 1.838 64.817 63.100 -0.200 0.000 0.858 115 P CB -0.044 31.522 31.700 -0.223 0.000 0.789 116 G N -0.333 108.465 108.800 -0.004 0.000 2.422 116 G HA2 -0.228 3.725 3.960 -0.012 0.000 0.218 116 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.218 116 G C 1.354 176.259 174.900 0.009 0.000 1.146 116 G CA 0.564 45.703 45.100 0.064 0.000 0.769 116 G HN 0.133 nan 8.290 nan 0.000 0.547 117 I N 1.233 121.800 120.570 -0.004 0.000 2.252 117 I HA -0.047 4.115 4.170 -0.012 0.000 0.245 117 I C 2.806 178.861 176.117 -0.104 0.000 1.102 117 I CA 0.426 61.687 61.300 -0.065 0.000 1.385 117 I CB -1.130 36.825 38.000 -0.074 0.000 1.064 117 I HN 0.180 nan 8.210 nan 0.000 0.414 118 I N 1.076 121.597 120.570 -0.082 0.000 2.264 118 I HA -0.292 3.871 4.170 -0.012 0.000 0.248 118 I C 2.680 178.697 176.117 -0.167 0.000 1.111 118 I CA 1.358 62.587 61.300 -0.117 0.000 1.382 118 I CB -0.480 37.522 38.000 0.003 0.000 1.060 118 I HN 0.136 nan 8.210 nan 0.000 0.418 119 A N 1.101 123.864 122.820 -0.093 0.000 1.933 119 A HA -0.165 4.148 4.320 -0.012 0.000 0.218 119 A C 2.281 179.813 177.584 -0.087 0.000 1.175 119 A CA 1.430 53.425 52.037 -0.070 0.000 0.628 119 A CB -0.728 18.260 19.000 -0.019 0.000 0.814 119 A HN 0.392 nan 8.150 nan 0.000 0.444 120 I N -0.505 120.007 120.570 -0.096 0.000 2.179 120 I HA -0.218 3.945 4.170 -0.012 0.000 0.242 120 I C 2.331 178.281 176.117 -0.278 0.000 1.088 120 I CA 1.208 62.444 61.300 -0.108 0.000 1.357 120 I CB -0.491 37.440 38.000 -0.116 0.000 1.051 120 I HN 0.142 nan 8.210 nan 0.000 0.409 121 V N 0.634 120.336 119.914 -0.353 0.000 2.332 121 V HA -0.323 3.790 4.120 -0.012 0.000 0.248 121 V C 2.453 178.242 176.094 -0.509 0.000 1.055 121 V CA 1.925 63.921 62.300 -0.506 0.000 1.038 121 V CB -0.809 30.651 31.823 -0.606 0.000 0.651 121 V HN 0.501 nan 8.190 nan 0.000 0.450 122 Q N -0.332 119.215 119.800 -0.423 0.000 2.119 122 Q HA -0.128 4.205 4.340 -0.012 0.000 0.201 122 Q C 2.436 178.356 176.000 -0.134 0.000 0.972 122 Q CA 1.618 57.270 55.803 -0.252 0.000 0.847 122 Q CB -0.392 28.261 28.738 -0.141 0.000 0.903 122 Q HN 0.682 nan 8.270 nan 0.000 0.433 123 A N 1.088 123.840 122.820 -0.114 0.000 1.902 123 A HA -0.161 4.152 4.320 -0.012 0.000 0.217 123 A C 2.008 179.523 177.584 -0.115 0.000 1.181 123 A CA 1.045 53.080 52.037 -0.004 0.000 0.623 123 A CB -0.405 18.704 19.000 0.182 0.000 0.818 123 A HN 0.230 nan 8.150 nan 0.000 0.443 124 I N -0.007 120.336 120.570 -0.377 0.000 2.252 124 I HA -0.214 3.949 4.170 -0.012 0.000 0.245 124 I C 2.926 178.884 176.117 -0.266 0.000 1.102 124 I CA 1.399 62.400 61.300 -0.499 0.000 1.385 124 I CB -1.618 35.900 38.000 -0.804 0.000 1.064 124 I HN 0.363 nan 8.210 nan 0.000 0.414 125 A N 1.000 123.672 122.820 -0.246 0.000 1.902 125 A HA -0.123 4.190 4.320 -0.012 0.000 0.217 125 A C 2.574 180.127 177.584 -0.052 0.000 1.181 125 A CA 2.020 53.984 52.037 -0.121 0.000 0.623 125 A CB -0.752 18.254 19.000 0.009 0.000 0.818 125 A HN 0.411 nan 8.150 nan 0.000 0.443 126 A N -0.661 122.135 122.820 -0.041 0.000 1.930 126 A HA -0.106 4.207 4.320 -0.012 0.000 0.217 126 A C 2.207 179.763 177.584 -0.047 0.000 1.175 126 A CA 1.996 54.021 52.037 -0.020 0.000 0.627 126 A CB -0.365 18.636 19.000 0.002 0.000 0.815 126 A HN 0.455 nan 8.150 nan 0.000 0.443 127 R N -1.387 119.061 120.500 -0.088 0.000 2.062 127 R HA 0.075 4.408 4.340 -0.012 0.000 0.226 127 R C 0.968 177.028 176.300 -0.399 0.000 1.125 127 R CA 1.611 57.562 56.100 -0.248 0.000 0.966 127 R CB -0.409 29.708 30.300 -0.306 0.000 0.861 127 R HN 0.489 nan 8.270 nan 0.000 0.433 128 F N -1.101 118.829 119.950 -0.034 0.000 2.678 128 F HA 0.367 4.887 4.527 -0.012 0.000 0.305 128 F C 1.236 177.034 175.800 -0.005 0.000 1.090 128 F CA 0.275 58.277 58.000 0.003 0.000 1.272 128 F CB 0.892 39.898 39.000 0.011 0.000 1.060 128 F HN 0.235 nan 8.300 nan 0.000 0.576 129 G N 2.039 110.892 108.800 0.088 0.000 2.176 129 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.252 129 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.252 129 G C 0.196 175.121 174.900 0.042 0.000 1.024 129 G CA 0.391 45.526 45.100 0.058 0.000 0.755 129 G HN 0.450 nan 8.290 nan 0.000 0.507 130 I N -1.528 119.030 120.570 -0.021 0.000 3.110 130 I HA 0.922 5.085 4.170 -0.012 0.000 0.314 130 I C 0.628 176.696 176.117 -0.082 0.000 1.020 130 I CA -0.273 60.975 61.300 -0.087 0.000 1.169 130 I CB 1.321 39.124 38.000 -0.329 0.000 1.437 130 I HN 0.338 nan 8.210 nan 0.000 0.595 131 T N 0.439 114.945 114.554 -0.080 0.000 2.930 131 T HA 0.757 5.100 4.350 -0.012 0.000 0.290 131 T C -0.909 173.753 174.700 -0.063 0.000 1.052 131 T CA -0.613 61.437 62.100 -0.083 0.000 1.017 131 T CB 1.484 70.296 68.868 -0.095 0.000 1.137 131 T HN 0.910 nan 8.240 nan 0.000 0.511 132 Y N -1.083 119.098 120.300 -0.198 0.000 2.534 132 Y HA 0.864 5.407 4.550 -0.012 0.000 0.345 132 Y C -0.903 174.832 175.900 -0.274 0.000 1.031 132 Y CA -1.432 56.511 58.100 -0.263 0.000 1.022 132 Y CB 1.643 39.892 38.460 -0.351 0.000 1.292 132 Y HN 0.842 nan 8.280 nan 0.000 0.459 133 R N 2.223 122.606 120.500 -0.196 0.000 2.740 133 R HA 0.598 4.931 4.340 -0.012 0.000 0.273 133 R C -1.885 174.304 176.300 -0.185 0.000 0.998 133 R CA -0.845 55.139 56.100 -0.193 0.000 0.900 133 R CB 2.305 32.593 30.300 -0.021 0.000 1.223 133 R HN 0.650 nan 8.270 nan 0.000 0.466 134 F N 1.832 121.864 119.950 0.137 0.000 2.440 134 F HA 0.534 5.055 4.527 -0.011 0.000 0.328 134 F C -0.044 175.818 175.800 0.103 0.000 1.070 134 F CA -0.632 57.424 58.000 0.094 0.000 1.011 134 F CB 1.066 40.080 39.000 0.023 0.000 1.226 134 F HN 0.347 nan 8.300 nan 0.000 0.491 135 F N 0.665 120.622 119.950 0.012 0.000 2.547 135 F HA 0.602 5.122 4.527 -0.011 0.000 0.316 135 F C -3.079 172.646 175.800 -0.125 0.000 1.121 135 F CA -3.693 54.106 58.000 -0.334 0.000 0.911 135 F CB 0.885 39.454 39.000 -0.718 0.000 1.179 135 F HN 0.081 nan 8.300 nan 0.000 0.443 136 P HA 0.049 nan 4.420 nan 0.000 0.269 136 P C 0.418 177.708 177.300 -0.015 0.000 1.263 136 P CA 0.069 63.156 63.100 -0.022 0.000 0.813 136 P CB 1.426 33.158 31.700 0.053 0.000 0.868 137 V N 1.184 121.041 119.914 -0.095 0.000 3.484 137 V HA 0.188 4.301 4.120 -0.012 0.000 0.252 137 V C 2.201 178.282 176.094 -0.022 0.000 1.282 137 V CA 1.039 63.314 62.300 -0.042 0.000 1.104 137 V CB -0.870 30.899 31.823 -0.090 0.000 0.868 137 V HN 0.307 nan 8.190 nan 0.000 0.457 138 A N 1.700 124.496 122.820 -0.040 0.000 1.903 138 A HA -0.104 4.209 4.320 -0.012 0.000 0.219 138 A C 2.344 179.923 177.584 -0.008 0.000 1.191 138 A CA 2.820 54.842 52.037 -0.026 0.000 0.638 138 A CB -1.132 17.844 19.000 -0.040 0.000 0.823 138 A HN 1.210 nan 8.150 nan 0.000 0.451 139 A N -0.600 122.220 122.820 -0.001 0.000 2.248 139 A HA 0.078 4.391 4.320 -0.012 0.000 0.210 139 A C 1.922 179.519 177.584 0.022 0.000 1.174 139 A CA 1.853 53.897 52.037 0.012 0.000 0.750 139 A CB -1.047 17.964 19.000 0.018 0.000 0.780 139 A HN 0.858 nan 8.150 nan 0.000 0.478 140 T N -3.180 111.388 114.554 0.024 0.000 3.163 140 T HA 0.194 4.537 4.350 -0.012 0.000 0.252 140 T C 1.332 176.048 174.700 0.026 0.000 1.056 140 T CA 0.428 62.548 62.100 0.032 0.000 0.947 140 T CB -0.243 68.653 68.868 0.046 0.000 1.016 140 T HN 0.155 nan 8.240 nan 0.000 0.554 141 L N 1.756 122.991 121.223 0.019 0.000 2.046 141 L HA 0.100 4.433 4.340 -0.012 0.000 0.208 141 L C 1.526 178.405 176.870 0.016 0.000 1.077 141 L CA 1.789 56.638 54.840 0.015 0.000 0.747 141 L CB -0.481 41.586 42.059 0.014 0.000 0.896 141 L HN 0.245 nan 8.230 nan 0.000 0.432 142 N N -1.236 117.478 118.700 0.023 0.000 2.197 142 N HA 0.107 4.840 4.740 -0.012 0.000 0.201 142 N C -0.303 175.223 175.510 0.027 0.000 1.148 142 N CA 0.301 53.367 53.050 0.027 0.000 0.883 142 N CB 0.643 39.155 38.487 0.041 0.000 1.012 142 N HN 0.576 nan 8.380 nan 0.000 0.507 143 Q N -1.485 118.331 119.800 0.027 0.000 2.685 143 Q HA 0.611 4.944 4.340 -0.012 0.000 0.301 143 Q C -0.002 176.018 176.000 0.032 0.000 0.924 143 Q CA -0.474 55.345 55.803 0.028 0.000 0.755 143 Q CB 0.819 29.573 28.738 0.027 0.000 1.470 143 Q HN 0.011 nan 8.270 nan 0.000 0.434 144 G N 0.212 109.032 108.800 0.033 0.000 2.741 144 G HA2 0.121 4.074 3.960 -0.012 0.000 0.222 144 G HA3 0.121 4.074 3.960 -0.012 0.000 0.222 144 G C -1.429 173.496 174.900 0.043 0.000 1.364 144 G CA -0.132 44.992 45.100 0.040 0.000 0.866 144 G HN 1.035 nan 8.290 nan 0.000 0.555 145 D N -0.434 119.998 120.400 0.053 0.000 2.602 145 D HA 0.622 5.255 4.640 -0.012 0.000 0.245 145 D C 1.060 177.405 176.300 0.076 0.000 1.325 145 D CA 0.551 54.584 54.000 0.055 0.000 0.952 145 D CB 1.141 41.969 40.800 0.046 0.000 1.317 145 D HN 0.961 nan 8.370 nan 0.000 0.577 146 A N 3.336 126.207 122.820 0.086 0.000 1.940 146 A HA -0.035 4.278 4.320 -0.012 0.000 0.219 146 A C 2.052 179.713 177.584 0.128 0.000 1.176 146 A CA 2.007 54.122 52.037 0.130 0.000 0.631 146 A CB -0.339 18.738 19.000 0.130 0.000 0.814 146 A HN 0.615 nan 8.150 nan 0.000 0.446 147 A N -0.259 122.608 122.820 0.079 0.000 1.933 147 A HA 0.180 4.493 4.320 -0.012 0.000 0.218 147 A C 2.463 180.063 177.584 0.026 0.000 1.175 147 A CA 1.973 54.034 52.037 0.041 0.000 0.628 147 A CB -0.869 18.148 19.000 0.028 0.000 0.814 147 A HN 1.022 nan 8.150 nan 0.000 0.444 148 A N -0.606 122.241 122.820 0.044 0.000 1.930 148 A HA 0.069 4.382 4.320 -0.012 0.000 0.217 148 A C 2.203 179.827 177.584 0.067 0.000 1.175 148 A CA 1.558 53.622 52.037 0.044 0.000 0.627 148 A CB -0.833 18.195 19.000 0.047 0.000 0.815 148 A HN 0.344 nan 8.150 nan 0.000 0.443 149 V N -0.078 119.898 119.914 0.104 0.000 2.287 149 V HA -0.256 3.857 4.120 -0.012 0.000 0.248 149 V C 2.500 178.678 176.094 0.140 0.000 1.053 149 V CA 2.054 64.461 62.300 0.178 0.000 1.027 149 V CB -0.847 31.107 31.823 0.220 0.000 0.646 149 V HN 0.604 nan 8.190 nan 0.000 0.447 150 L N 1.062 122.241 121.223 -0.074 0.000 1.989 150 L HA -0.142 4.191 4.340 -0.012 0.000 0.211 150 L C 2.494 179.260 176.870 -0.173 0.000 1.071 150 L CA 2.496 57.088 54.840 -0.414 0.000 0.749 150 L CB -1.124 40.651 42.059 -0.474 0.000 0.890 150 L HN 0.237 nan 8.230 nan 0.000 0.431 151 A N -0.756 122.019 122.820 -0.075 0.000 1.948 151 A HA -0.328 3.985 4.320 -0.012 0.000 0.220 151 A C 2.263 179.844 177.584 -0.005 0.000 1.177 151 A CA 2.164 54.181 52.037 -0.034 0.000 0.636 151 A CB -1.146 17.853 19.000 -0.001 0.000 0.815 151 A HN 0.741 nan 8.150 nan 0.000 0.449 152 N N -2.077 116.644 118.700 0.036 0.000 2.521 152 N HA -0.104 4.629 4.740 -0.012 0.000 0.188 152 N C 0.889 176.319 175.510 -0.134 0.000 1.146 152 N CA 0.546 53.585 53.050 -0.017 0.000 0.893 152 N CB 0.026 38.507 38.487 -0.010 0.000 0.975 152 N HN 0.683 nan 8.380 nan 0.000 0.451 153 H N -0.705 118.305 119.070 -0.099 0.000 2.885 153 H HA 0.291 4.840 4.556 -0.012 0.000 0.260 153 H C -0.010 175.238 175.328 -0.133 0.000 0.985 153 H CA -0.271 55.716 56.048 -0.101 0.000 1.210 153 H CB 0.510 30.198 29.762 -0.124 0.000 1.466 153 H HN 0.014 nan 8.280 nan 0.000 0.493 154 L N 1.381 122.552 121.223 -0.087 0.000 2.540 154 L HA 0.185 4.518 4.340 -0.012 0.000 0.276 154 L C 1.077 177.900 176.870 -0.079 0.000 1.212 154 L CA 0.254 54.961 54.840 -0.220 0.000 0.893 154 L CB 0.422 42.206 42.059 -0.457 0.000 1.138 154 L HN 0.319 nan 8.230 nan 0.000 0.491 155 G N 2.637 111.408 108.800 -0.049 0.000 3.013 155 G HA2 0.514 4.467 3.960 -0.012 0.000 0.278 155 G HA3 0.514 4.467 3.960 -0.012 0.000 0.278 155 G C -2.125 172.902 174.900 0.212 0.000 1.353 155 G CA -0.648 44.508 45.100 0.093 0.000 1.043 155 G HN 0.426 nan 8.290 nan 0.000 0.523 156 P HA 0.001 nan 4.420 nan 0.000 0.221 156 P C 0.855 178.257 177.300 0.170 0.000 1.150 156 P CA 1.064 64.255 63.100 0.152 0.000 0.800 156 P CB 0.420 32.160 31.700 0.065 0.000 0.787 157 K N -0.688 119.811 120.400 0.164 0.000 2.387 157 K HA 0.138 4.451 4.320 -0.012 0.000 0.198 157 K C 0.260 177.010 176.600 0.251 0.000 1.022 157 K CA 0.030 56.455 56.287 0.230 0.000 1.128 157 K CB -0.019 32.584 32.500 0.172 0.000 0.853 157 K HN 0.041 nan 8.250 nan 0.000 0.523 158 T N 1.257 115.915 114.554 0.173 0.000 2.817 158 T HA 0.065 4.408 4.350 -0.012 0.000 0.295 158 T C 0.885 175.666 174.700 0.135 0.000 0.958 158 T CA 0.256 62.408 62.100 0.087 0.000 1.157 158 T CB 1.299 70.132 68.868 -0.058 0.000 0.898 158 T HN 0.252 nan 8.240 nan 0.000 0.536 159 R N 2.154 122.693 120.500 0.065 0.000 2.225 159 R HA 0.427 4.760 4.340 -0.012 0.000 0.194 159 R C -0.146 176.140 176.300 -0.024 0.000 0.949 159 R CA -0.002 56.063 56.100 -0.060 0.000 1.088 159 R CB 0.362 30.460 30.300 -0.335 0.000 1.106 159 R HN 0.490 nan 8.270 nan 0.000 0.566 160 L N 0.596 121.852 121.223 0.054 0.000 2.434 160 L HA 0.515 4.848 4.340 -0.012 0.000 0.260 160 L C -1.673 175.220 176.870 0.039 0.000 0.983 160 L CA -0.827 54.049 54.840 0.061 0.000 0.820 160 L CB 2.520 44.669 42.059 0.150 0.000 1.361 160 L HN -0.258 nan 8.230 nan 0.000 0.410 161 V N 5.076 125.008 119.914 0.029 0.000 2.555 161 V HA 0.550 4.663 4.120 -0.012 0.000 0.302 161 V C -0.314 175.815 176.094 0.058 0.000 1.038 161 V CA -0.418 61.907 62.300 0.043 0.000 0.887 161 V CB 1.847 33.676 31.823 0.010 0.000 0.991 161 V HN 0.568 nan 8.190 nan 0.000 0.434 162 I N 6.337 126.953 120.570 0.076 0.000 2.389 162 I HA 0.610 4.773 4.170 -0.012 0.000 0.288 162 I C -0.941 175.201 176.117 0.042 0.000 0.999 162 I CA -0.617 60.698 61.300 0.025 0.000 1.129 162 I CB 1.606 39.589 38.000 -0.030 0.000 1.288 162 I HN 0.514 nan 8.210 nan 0.000 0.444 163 L N 2.845 124.072 121.223 0.006 0.000 2.465 163 L HA 0.654 4.987 4.340 -0.012 0.000 0.257 163 L C -0.676 176.171 176.870 -0.038 0.000 0.988 163 L CA -0.500 54.341 54.840 0.001 0.000 0.827 163 L CB 2.009 44.104 42.059 0.060 0.000 1.397 163 L HN 0.250 nan 8.230 nan 0.000 0.410 164 S N -0.080 115.612 115.700 -0.014 0.000 2.452 164 S HA 0.274 4.737 4.470 -0.012 0.000 0.284 164 S C 0.764 175.409 174.600 0.075 0.000 1.171 164 S CA -0.153 58.050 58.200 0.004 0.000 1.064 164 S CB 0.210 63.431 63.200 0.035 0.000 0.967 164 S HN 0.922 nan 8.310 nan 0.000 0.484 165 H N 2.246 121.280 119.070 -0.060 0.000 2.352 165 H HA -0.013 4.536 4.556 -0.012 0.000 0.299 165 H C 0.407 175.746 175.328 0.017 0.000 1.097 165 H CA 0.936 56.980 56.048 -0.008 0.000 1.311 165 H CB 0.150 29.933 29.762 0.035 0.000 1.377 165 H HN 0.329 nan 8.280 nan 0.000 0.504 166 L N 1.942 123.222 121.223 0.096 0.000 2.343 166 L HA 0.280 4.613 4.340 -0.012 0.000 0.278 166 L C -1.270 175.659 176.870 0.099 0.000 0.996 166 L CA -0.451 54.401 54.840 0.020 0.000 0.831 166 L CB 1.246 43.252 42.059 -0.088 0.000 1.232 166 L HN 0.077 nan 8.230 nan 0.000 0.413 167 L N 5.557 126.848 121.223 0.113 0.000 2.462 167 L HA 0.037 4.370 4.340 -0.012 0.000 0.272 167 L C 1.017 178.040 176.870 0.255 0.000 1.166 167 L CA -0.156 54.797 54.840 0.189 0.000 0.880 167 L CB 0.408 42.543 42.059 0.127 0.000 1.142 167 L HN 0.880 nan 8.230 nan 0.000 0.473 168 W N 4.344 125.675 121.300 0.052 0.000 2.519 168 W HA -0.106 4.547 4.660 -0.011 0.000 0.266 168 W C 1.228 177.778 176.519 0.052 0.000 1.253 168 W CA 1.001 58.393 57.345 0.078 0.000 1.274 168 W CB -1.002 28.528 29.460 0.116 0.000 1.114 168 W HN 0.825 nan 8.180 nan 0.000 0.596 169 N N 0.676 119.140 118.700 -0.393 0.000 2.436 169 N HA -0.079 4.654 4.740 -0.012 0.000 0.178 169 N C 1.649 177.014 175.510 -0.242 0.000 1.026 169 N CA 1.565 54.278 53.050 -0.562 0.000 0.880 169 N CB -0.794 37.319 38.487 -0.623 0.000 1.061 169 N HN 0.021 nan 8.380 nan 0.000 0.434 170 T N -4.688 109.803 114.554 -0.105 0.000 3.014 170 T HA 0.406 4.749 4.350 -0.012 0.000 0.250 170 T C 1.539 176.231 174.700 -0.013 0.000 1.060 170 T CA 0.461 62.528 62.100 -0.056 0.000 1.040 170 T CB 0.429 69.278 68.868 -0.031 0.000 0.971 170 T HN 0.429 nan 8.240 nan 0.000 0.497 171 G N 1.224 110.030 108.800 0.010 0.000 2.157 171 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.248 171 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.248 171 G C -0.138 174.765 174.900 0.005 0.000 0.979 171 G CA 0.203 45.316 45.100 0.022 0.000 0.650 171 G HN 0.900 nan 8.290 nan 0.000 0.529 172 Q N 0.304 120.111 119.800 0.013 0.000 2.352 172 Q HA 0.499 4.832 4.340 -0.012 0.000 0.260 172 Q C -0.114 175.898 176.000 0.020 0.000 0.976 172 Q CA -0.355 55.454 55.803 0.011 0.000 0.881 172 Q CB 1.050 29.800 28.738 0.019 0.000 1.235 172 Q HN 0.224 nan 8.270 nan 0.000 0.419 173 V N 6.224 126.145 119.914 0.012 0.000 2.333 173 V HA 0.220 4.333 4.120 -0.012 0.000 0.274 173 V C 0.229 176.374 176.094 0.085 0.000 1.028 173 V CA -0.441 61.873 62.300 0.022 0.000 0.851 173 V CB 0.826 32.635 31.823 -0.024 0.000 1.000 173 V HN 0.760 nan 8.190 nan 0.000 0.456 174 L N 7.608 128.921 121.223 0.149 0.000 2.452 174 L HA 0.296 4.629 4.340 -0.012 0.000 0.267 174 L C -1.564 175.390 176.870 0.140 0.000 1.188 174 L CA -1.380 53.539 54.840 0.132 0.000 0.821 174 L CB 0.727 42.859 42.059 0.121 0.000 1.102 174 L HN 0.456 nan 8.230 nan 0.000 0.470 175 P HA 0.007 nan 4.420 nan 0.000 0.237 175 P C 0.665 177.986 177.300 0.034 0.000 1.788 175 P CA -0.269 62.870 63.100 0.065 0.000 1.061 175 P CB 0.618 32.348 31.700 0.050 0.000 1.967 176 L N 3.330 124.555 121.223 0.003 0.000 2.013 176 L HA -0.218 4.115 4.340 -0.012 0.000 0.212 176 L C 2.403 179.239 176.870 -0.056 0.000 1.073 176 L CA 2.424 57.208 54.840 -0.093 0.000 0.753 176 L CB -1.342 40.523 42.059 -0.324 0.000 0.890 176 L HN 0.251 nan 8.230 nan 0.000 0.432 177 A N -0.821 121.984 122.820 -0.025 0.000 1.883 177 A HA -0.240 4.073 4.320 -0.012 0.000 0.217 177 A C 2.105 179.682 177.584 -0.013 0.000 1.186 177 A CA 1.888 53.915 52.037 -0.017 0.000 0.624 177 A CB -0.690 18.310 19.000 0.000 0.000 0.822 177 A HN 0.555 nan 8.150 nan 0.000 0.444 178 E N -0.029 120.170 120.200 -0.001 0.000 2.110 178 E HA -0.096 4.247 4.350 -0.012 0.000 0.193 178 E C 1.767 178.365 176.600 -0.004 0.000 0.988 178 E CA 1.104 57.505 56.400 0.002 0.000 0.804 178 E CB -0.332 29.375 29.700 0.013 0.000 0.745 178 E HN 0.702 nan 8.360 nan 0.000 0.458 179 I N 0.147 120.714 120.570 -0.005 0.000 2.315 179 I HA -0.246 3.917 4.170 -0.012 0.000 0.248 179 I C 1.996 178.095 176.117 -0.030 0.000 1.117 179 I CA 0.720 62.013 61.300 -0.012 0.000 1.404 179 I CB -0.156 37.846 38.000 0.004 0.000 1.071 179 I HN 0.188 nan 8.210 nan 0.000 0.419 180 M N 0.279 119.856 119.600 -0.037 0.000 2.117 180 M HA -0.158 4.315 4.480 -0.012 0.000 0.262 180 M C 2.648 178.926 176.300 -0.037 0.000 1.065 180 M CA 1.922 57.193 55.300 -0.048 0.000 1.114 180 M CB -1.366 31.198 32.600 -0.060 0.000 1.361 180 M HN 0.284 nan 8.290 nan 0.000 0.408 181 A N -0.020 122.784 122.820 -0.026 0.000 1.908 181 A HA -0.103 4.210 4.320 -0.012 0.000 0.218 181 A C 2.477 180.056 177.584 -0.009 0.000 1.181 181 A CA 1.890 53.917 52.037 -0.017 0.000 0.627 181 A CB -1.059 17.935 19.000 -0.011 0.000 0.818 181 A HN 0.289 nan 8.150 nan 0.000 0.445 182 V N -0.856 119.052 119.914 -0.011 0.000 2.287 182 V HA -0.344 3.769 4.120 -0.012 0.000 0.248 182 V C 2.699 178.793 176.094 0.000 0.000 1.053 182 V CA 2.170 64.466 62.300 -0.006 0.000 1.027 182 V CB -1.013 30.797 31.823 -0.023 0.000 0.646 182 V HN 0.729 nan 8.190 nan 0.000 0.447 183 C N -0.298 118.988 119.300 -0.024 0.000 2.429 183 C HA -0.146 4.307 4.460 -0.012 0.000 0.277 183 C C 2.835 177.839 174.990 0.023 0.000 1.262 183 C CA 0.986 59.991 59.018 -0.021 0.000 1.733 183 C CB -1.210 26.502 27.740 -0.047 0.000 2.010 183 C HN 0.502 nan 8.230 nan 0.000 0.483 184 R N 0.016 120.518 120.500 0.003 0.000 2.189 184 R HA -0.048 4.285 4.340 -0.012 0.000 0.218 184 R C 2.369 178.682 176.300 0.022 0.000 1.074 184 R CA 0.583 56.685 56.100 0.004 0.000 0.991 184 R CB -0.305 29.981 30.300 -0.023 0.000 0.883 184 R HN 0.541 nan 8.270 nan 0.000 0.457 185 R N 0.349 120.867 120.500 0.031 0.000 2.153 185 R HA -0.047 4.286 4.340 -0.012 0.000 0.218 185 R C 0.722 177.051 176.300 0.048 0.000 1.072 185 R CA 0.307 56.424 56.100 0.028 0.000 0.990 185 R CB -0.030 30.284 30.300 0.024 0.000 0.889 185 R HN 0.234 nan 8.270 nan 0.000 0.452 186 H N 1.364 120.422 119.070 -0.019 0.000 2.928 186 H HA -0.011 4.538 4.556 -0.012 0.000 0.338 186 H C -0.769 174.553 175.328 -0.009 0.000 1.047 186 H CA 0.639 56.678 56.048 -0.014 0.000 1.435 186 H CB 0.792 30.546 29.762 -0.014 0.000 1.428 186 H HN 0.119 nan 8.280 nan 0.000 0.590 187 Q N 4.091 123.543 119.800 -0.581 0.000 2.381 187 Q HA 0.364 4.697 4.340 -0.012 0.000 0.263 187 Q C -0.120 175.576 176.000 -0.506 0.000 1.030 187 Q CA -0.585 54.988 55.803 -0.383 0.000 0.772 187 Q CB 1.900 30.498 28.738 -0.232 0.000 1.232 187 Q HN 0.908 nan 8.270 nan 0.000 0.476 188 G N 1.385 110.042 108.800 -0.238 0.000 2.911 188 G HA2 0.208 4.161 3.960 -0.012 0.000 0.299 188 G HA3 0.208 4.161 3.960 -0.012 0.000 0.299 188 G C 0.289 175.164 174.900 -0.041 0.000 1.283 188 G CA -0.508 44.548 45.100 -0.073 0.000 0.805 188 G HN 0.344 nan 8.290 nan 0.000 0.548 189 N N -0.905 117.765 118.700 -0.050 0.000 2.512 189 N HA 0.078 4.811 4.740 -0.012 0.000 0.183 189 N C -0.666 174.587 175.510 -0.428 0.000 1.073 189 N CA 0.860 53.749 53.050 -0.268 0.000 0.911 189 N CB -0.124 38.139 38.487 -0.374 0.000 0.964 189 N HN 0.436 nan 8.380 nan 0.000 0.447 190 Y N -0.661 119.672 120.300 0.055 0.000 2.534 190 Y HA 0.369 4.912 4.550 -0.012 0.000 0.345 190 Y C -2.282 173.647 175.900 0.048 0.000 1.031 190 Y CA -2.281 55.844 58.100 0.042 0.000 1.022 190 Y CB 1.977 40.463 38.460 0.042 0.000 1.292 190 Y HN -0.161 nan 8.280 nan 0.000 0.459 191 P HA 0.132 nan 4.420 nan 0.000 0.282 191 P C -0.635 176.726 177.300 0.102 0.000 1.274 191 P CA -0.088 63.077 63.100 0.109 0.000 0.770 191 P CB 1.199 32.932 31.700 0.055 0.000 0.867 192 V N 5.707 125.678 119.914 0.095 0.000 2.521 192 V HA 0.121 4.234 4.120 -0.012 0.000 0.286 192 V C 1.242 177.336 176.094 -0.001 0.000 1.034 192 V CA 0.061 62.387 62.300 0.043 0.000 1.045 192 V CB -0.192 31.636 31.823 0.008 0.000 0.974 192 V HN 0.496 nan 8.190 nan 0.000 0.480 193 R N 3.201 123.700 120.500 -0.002 0.000 2.787 193 R HA 0.750 5.083 4.340 -0.012 0.000 0.271 193 R C -1.304 175.015 176.300 0.032 0.000 0.993 193 R CA -0.764 55.334 56.100 -0.002 0.000 0.993 193 R CB 2.267 32.605 30.300 0.064 0.000 1.155 193 R HN 0.472 nan 8.270 nan 0.000 0.486 194 V N 3.253 123.179 119.914 0.020 0.000 2.443 194 V HA 0.236 4.349 4.120 -0.012 0.000 0.293 194 V C -0.647 175.517 176.094 0.116 0.000 1.021 194 V CA -0.917 61.407 62.300 0.039 0.000 0.848 194 V CB 1.622 33.431 31.823 -0.022 0.000 0.998 194 V HN 0.484 nan 8.190 nan 0.000 0.424 195 L N 7.407 128.704 121.223 0.123 0.000 2.260 195 L HA 0.641 4.974 4.340 -0.012 0.000 0.289 195 L C -0.363 176.486 176.870 -0.034 0.000 1.057 195 L CA 0.298 55.199 54.840 0.102 0.000 0.811 195 L CB 1.373 43.422 42.059 -0.016 0.000 1.184 195 L HN 0.427 nan 8.230 nan 0.000 0.429 196 V N 4.622 124.467 119.914 -0.116 0.000 2.394 196 V HA 0.307 4.420 4.120 -0.012 0.000 0.282 196 V C -0.237 175.643 176.094 -0.356 0.000 1.031 196 V CA -0.664 61.456 62.300 -0.299 0.000 0.881 196 V CB 1.346 32.823 31.823 -0.577 0.000 0.982 196 V HN 0.749 nan 8.190 nan 0.000 0.451 197 D N 4.089 124.341 120.400 -0.248 0.000 2.380 197 D HA 0.269 4.902 4.640 -0.012 0.000 0.230 197 D C 0.792 176.989 176.300 -0.173 0.000 1.154 197 D CA -0.167 53.727 54.000 -0.177 0.000 0.859 197 D CB 1.628 42.353 40.800 -0.126 0.000 1.045 197 D HN 0.676 nan 8.370 nan 0.000 0.495 198 G N 2.716 111.439 108.800 -0.129 0.000 3.702 198 G HA2 0.309 4.262 3.960 -0.012 0.000 0.288 198 G HA3 0.309 4.262 3.960 -0.012 0.000 0.288 198 G C 1.206 176.233 174.900 0.213 0.000 1.193 198 G CA 0.285 45.434 45.100 0.082 0.000 0.952 198 G HN 0.552 nan 8.290 nan 0.000 0.544 199 A N 0.302 123.195 122.820 0.121 0.000 1.948 199 A HA -0.120 4.193 4.320 -0.012 0.000 0.220 199 A C 2.329 180.042 177.584 0.216 0.000 1.177 199 A CA 1.459 53.581 52.037 0.141 0.000 0.636 199 A CB -0.012 19.002 19.000 0.023 0.000 0.815 199 A HN 0.372 nan 8.150 nan 0.000 0.449 200 Q N -0.688 119.222 119.800 0.182 0.000 2.349 200 Q HA -0.007 4.326 4.340 -0.012 0.000 0.209 200 Q C 2.428 178.342 176.000 -0.143 0.000 0.920 200 Q CA 1.382 57.294 55.803 0.181 0.000 0.901 200 Q CB -0.414 28.437 28.738 0.188 0.000 1.021 200 Q HN 0.802 nan 8.270 nan 0.000 0.519 201 S N 1.187 116.845 115.700 -0.069 0.000 2.371 201 S HA 0.096 4.559 4.470 -0.012 0.000 0.224 201 S C 1.255 175.764 174.600 -0.152 0.000 1.029 201 S CA 0.444 58.543 58.200 -0.169 0.000 0.978 201 S CB -0.415 62.749 63.200 -0.060 0.000 0.833 201 S HN 0.285 nan 8.310 nan 0.000 0.466 202 A N 1.226 124.078 122.820 0.053 0.000 2.524 202 A HA 0.515 4.828 4.320 -0.012 0.000 0.250 202 A C 1.482 178.706 177.584 -0.600 0.000 1.078 202 A CA 0.213 52.240 52.037 -0.017 0.000 0.761 202 A CB -1.085 18.131 19.000 0.361 0.000 1.012 202 A HN 1.640 nan 8.150 nan 0.000 0.500 203 G N 1.226 109.498 108.800 -0.881 0.000 2.195 203 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.246 203 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.246 203 G C 1.037 175.684 174.900 -0.422 0.000 0.984 203 G CA 1.155 45.611 45.100 -1.074 0.000 0.633 203 G HN 2.098 nan 8.290 nan 0.000 0.525 204 S N -1.092 114.323 115.700 -0.475 0.000 2.931 204 S HA 0.537 5.000 4.470 -0.012 0.000 0.251 204 S C 0.889 175.310 174.600 -0.299 0.000 1.078 204 S CA 0.284 58.184 58.200 -0.501 0.000 0.835 204 S CB 0.270 62.734 63.200 -1.227 0.000 0.798 204 S HN 0.518 nan 8.310 nan 0.000 0.495 205 L N 2.782 123.783 121.223 -0.369 0.000 2.375 205 L HA 0.536 4.869 4.340 -0.012 0.000 0.271 205 L C -2.760 173.903 176.870 -0.345 0.000 1.107 205 L CA -2.362 52.216 54.840 -0.437 0.000 0.806 205 L CB 0.537 42.318 42.059 -0.464 0.000 1.146 205 L HN 0.077 nan 8.230 nan 0.000 0.447 206 P HA 0.272 nan 4.420 nan 0.000 0.276 206 P C -1.079 176.094 177.300 -0.211 0.000 1.253 206 P CA 0.076 63.020 63.100 -0.259 0.000 0.766 206 P CB 0.522 32.071 31.700 -0.253 0.000 0.845 207 L N 3.609 124.716 121.223 -0.193 0.000 2.349 207 L HA 0.503 4.836 4.340 -0.012 0.000 0.278 207 L C -0.070 176.604 176.870 -0.328 0.000 0.996 207 L CA -0.411 54.300 54.840 -0.215 0.000 0.825 207 L CB 1.993 43.916 42.059 -0.226 0.000 1.243 207 L HN 0.252 nan 8.230 nan 0.000 0.412 208 D N 3.104 123.350 120.400 -0.256 0.000 2.389 208 D HA 0.231 4.864 4.640 -0.012 0.000 0.256 208 D C 0.272 176.535 176.300 -0.061 0.000 1.239 208 D CA -0.379 53.493 54.000 -0.214 0.000 0.925 208 D CB 0.783 41.517 40.800 -0.109 0.000 1.145 208 D HN 0.350 nan 8.370 nan 0.000 0.542 209 F N 1.288 121.123 119.950 -0.192 0.000 2.805 209 F HA -0.008 4.512 4.527 -0.012 0.000 0.301 209 F C 2.009 177.744 175.800 -0.109 0.000 1.196 209 F CA -0.179 57.665 58.000 -0.260 0.000 1.439 209 F CB 0.383 39.001 39.000 -0.636 0.000 1.117 209 F HN 0.207 nan 8.300 nan 0.000 0.581 210 S N -0.507 115.248 115.700 0.092 0.000 2.502 210 S HA 0.038 4.501 4.470 -0.012 0.000 0.215 210 S C 1.934 176.570 174.600 0.060 0.000 1.009 210 S CA -0.039 58.208 58.200 0.078 0.000 0.908 210 S CB 0.234 63.458 63.200 0.040 0.000 0.801 210 S HN 0.364 nan 8.310 nan 0.000 0.505 211 R N 0.168 120.696 120.500 0.047 0.000 2.221 211 R HA 0.282 4.615 4.340 -0.012 0.000 0.195 211 R C -0.112 176.213 176.300 0.041 0.000 0.956 211 R CA 0.145 56.263 56.100 0.031 0.000 1.064 211 R CB 0.126 30.431 30.300 0.008 0.000 1.049 211 R HN 0.227 nan 8.270 nan 0.000 0.534 212 L N 2.383 123.648 121.223 0.070 0.000 2.265 212 L HA 0.372 4.705 4.340 -0.012 0.000 0.289 212 L C -0.905 175.997 176.870 0.054 0.000 1.033 212 L CA -0.042 54.839 54.840 0.069 0.000 0.814 212 L CB 0.940 43.072 42.059 0.121 0.000 1.203 212 L HN 0.173 nan 8.230 nan 0.000 0.423 213 E N 5.227 125.432 120.200 0.007 0.000 2.152 213 E HA 0.577 4.920 4.350 -0.012 0.000 0.285 213 E C -0.646 175.904 176.600 -0.084 0.000 1.043 213 E CA 0.100 56.487 56.400 -0.022 0.000 0.839 213 E CB 0.808 30.478 29.700 -0.049 0.000 1.069 213 E HN 0.936 nan 8.360 nan 0.000 0.399 214 V N -0.863 118.987 119.914 -0.106 0.000 3.078 214 V HA 0.625 4.738 4.120 -0.012 0.000 0.311 214 V C -0.198 175.826 176.094 -0.117 0.000 1.138 214 V CA -0.807 61.402 62.300 -0.151 0.000 1.007 214 V CB 2.354 34.009 31.823 -0.281 0.000 1.045 214 V HN 0.551 nan 8.190 nan 0.000 0.432 215 D N 0.543 120.802 120.400 -0.234 0.000 2.320 215 D HA 0.173 4.806 4.640 -0.012 0.000 0.228 215 D C -0.367 175.549 176.300 -0.640 0.000 0.978 215 D CA 1.946 55.624 54.000 -0.537 0.000 0.905 215 D CB 0.109 40.449 40.800 -0.767 0.000 1.051 215 D HN 0.708 nan 8.370 nan 0.000 0.471 216 Y N -1.228 119.057 120.300 -0.025 0.000 2.406 216 Y HA 0.447 4.990 4.550 -0.012 0.000 0.340 216 Y C -1.140 174.794 175.900 0.057 0.000 0.975 216 Y CA -1.152 56.937 58.100 -0.020 0.000 1.056 216 Y CB 1.669 40.069 38.460 -0.099 0.000 1.210 216 Y HN -0.172 nan 8.280 nan 0.000 0.448 217 Y N 2.050 122.444 120.300 0.157 0.000 2.333 217 Y HA 0.730 5.273 4.550 -0.012 0.000 0.324 217 Y C -0.655 175.381 175.900 0.226 0.000 1.033 217 Y CA -0.936 57.227 58.100 0.104 0.000 1.224 217 Y CB 0.992 39.376 38.460 -0.126 0.000 1.120 217 Y HN 0.821 nan 8.280 nan 0.000 0.457 218 A N 6.111 129.035 122.820 0.173 0.000 2.309 218 A HA 0.742 5.055 4.320 -0.012 0.000 0.298 218 A C -1.199 176.542 177.584 0.262 0.000 1.165 218 A CA -0.174 51.926 52.037 0.105 0.000 0.821 218 A CB -0.024 18.953 19.000 -0.039 0.000 1.102 218 A HN 0.728 nan 8.150 nan 0.000 0.500 219 F N -0.412 119.667 119.950 0.214 0.000 2.715 219 F HA 0.861 5.380 4.527 -0.012 0.000 0.318 219 F C -0.421 175.543 175.800 0.274 0.000 1.141 219 F CA -0.691 57.479 58.000 0.285 0.000 0.950 219 F CB 1.335 40.612 39.000 0.460 0.000 1.374 219 F HN 0.531 nan 8.300 nan 0.000 0.477 220 T N -1.137 113.735 114.554 0.530 0.000 2.901 220 T HA 0.577 4.920 4.350 -0.012 0.000 0.293 220 T C 0.430 175.516 174.700 0.643 0.000 1.084 220 T CA -0.113 62.248 62.100 0.436 0.000 1.008 220 T CB 1.519 70.604 68.868 0.361 0.000 1.170 220 T HN 1.097 nan 8.240 nan 0.000 0.509 221 G N 0.537 109.660 108.800 0.538 0.000 2.986 221 G HA2 0.045 3.998 3.960 -0.012 0.000 0.213 221 G HA3 0.045 3.998 3.960 -0.012 0.000 0.213 221 G C 1.112 176.313 174.900 0.501 0.000 1.156 221 G CA 0.231 45.663 45.100 0.553 0.000 0.763 221 G HN 0.901 nan 8.290 nan 0.000 0.547 222 H N -0.405 118.856 119.070 0.319 0.000 2.539 222 H HA 0.486 5.035 4.556 -0.012 0.000 0.267 222 H C 1.416 176.882 175.328 0.230 0.000 0.982 222 H CA 0.625 56.823 56.048 0.251 0.000 1.146 222 H CB 0.055 29.924 29.762 0.179 0.000 1.382 222 H HN 0.241 nan 8.280 nan 0.000 0.577 223 A N 1.110 123.866 122.820 -0.107 0.000 3.513 223 A HA 0.152 4.465 4.320 -0.012 0.000 0.195 223 A C 1.672 179.248 177.584 -0.013 0.000 2.063 223 A CA -0.070 51.876 52.037 -0.152 0.000 1.375 223 A CB -1.125 17.761 19.000 -0.190 0.000 1.204 223 A HN 0.345 nan 8.150 nan 0.000 0.385 224 W N -0.584 120.719 121.300 0.004 0.000 2.392 224 W HA -0.052 4.601 4.660 -0.012 0.000 0.279 224 W C 1.804 178.363 176.519 0.065 0.000 1.225 224 W CA 0.712 58.007 57.345 -0.084 0.000 1.233 224 W CB -0.541 28.721 29.460 -0.330 0.000 1.122 224 W HN 0.441 nan 8.180 nan 0.000 0.561 225 F N 0.028 120.193 119.950 0.358 0.000 2.604 225 F HA 0.128 4.648 4.527 -0.012 0.000 0.298 225 F C 1.989 178.116 175.800 0.545 0.000 1.131 225 F CA 0.733 58.944 58.000 0.351 0.000 1.457 225 F CB -0.422 38.763 39.000 0.308 0.000 1.095 225 F HN -0.071 nan 8.300 nan 0.000 0.574 226 A N 0.606 123.789 122.820 0.606 0.000 2.905 226 A HA -0.150 4.163 4.320 -0.012 0.000 0.260 226 A C 0.964 178.795 177.584 0.411 0.000 1.398 226 A CA 0.426 52.780 52.037 0.527 0.000 0.840 226 A CB -2.185 17.234 19.000 0.698 0.000 1.059 226 A HN 0.507 nan 8.150 nan 0.000 0.647 227 G N -0.685 108.348 108.800 0.388 0.000 2.543 227 G HA2 0.640 4.593 3.960 -0.012 0.000 0.290 227 G HA3 0.640 4.593 3.960 -0.012 0.000 0.290 227 G C -2.007 173.052 174.900 0.265 0.000 1.310 227 G CA -0.750 44.523 45.100 0.288 0.000 1.025 227 G HN 0.439 nan 8.290 nan 0.000 0.502 228 P HA 0.359 nan 4.420 nan 0.000 0.279 228 P C -0.280 177.124 177.300 0.173 0.000 1.252 228 P CA -0.160 63.044 63.100 0.174 0.000 0.811 228 P CB 1.188 32.970 31.700 0.136 0.000 1.035 229 A N 1.154 124.034 122.820 0.099 0.000 2.546 229 A HA 0.427 4.740 4.320 -0.012 0.000 0.243 229 A C 1.370 178.938 177.584 -0.026 0.000 1.063 229 A CA 0.937 52.935 52.037 -0.065 0.000 0.757 229 A CB -1.473 17.469 19.000 -0.098 0.000 0.991 229 A HN 0.883 nan 8.150 nan 0.000 0.503 230 G N 0.607 109.370 108.800 -0.061 0.000 2.229 230 G HA2 -0.017 3.936 3.960 -0.012 0.000 0.189 230 G HA3 -0.017 3.936 3.960 -0.012 0.000 0.189 230 G C -0.093 174.870 174.900 0.105 0.000 1.000 230 G CA 0.005 45.120 45.100 0.024 0.000 0.663 230 G HN 1.593 nan 8.290 nan 0.000 0.493 231 V N 0.571 120.571 119.914 0.143 0.000 2.577 231 V HA 0.887 5.000 4.120 -0.012 0.000 0.303 231 V C 0.606 176.795 176.094 0.158 0.000 1.042 231 V CA 0.144 62.537 62.300 0.155 0.000 0.872 231 V CB 1.310 33.236 31.823 0.172 0.000 0.998 231 V HN 1.019 nan 8.190 nan 0.000 0.423 232 G N 2.114 110.962 108.800 0.080 0.000 2.975 232 G HA2 0.924 4.877 3.960 -0.012 0.000 0.291 232 G HA3 0.924 4.877 3.960 -0.012 0.000 0.291 232 G C -0.532 174.276 174.900 -0.153 0.000 1.334 232 G CA -0.265 44.863 45.100 0.047 0.000 0.843 232 G HN 1.154 nan 8.290 nan 0.000 0.548 233 G N -1.828 106.604 108.800 -0.614 0.000 2.608 233 G HA2 0.668 4.621 3.960 -0.012 0.000 0.291 233 G HA3 0.668 4.621 3.960 -0.012 0.000 0.291 233 G C -2.312 171.904 174.900 -1.140 0.000 1.425 233 G CA -0.483 44.130 45.100 -0.812 0.000 0.787 233 G HN 1.386 nan 8.290 nan 0.000 0.484 234 L N -0.077 120.901 121.223 -0.409 0.000 2.493 234 L HA 0.768 5.101 4.340 -0.012 0.000 0.265 234 L C -1.803 175.222 176.870 0.259 0.000 0.954 234 L CA -0.988 53.806 54.840 -0.077 0.000 0.844 234 L CB 2.002 44.005 42.059 -0.094 0.000 1.302 234 L HN 0.738 nan 8.230 nan 0.000 0.405 235 Y N 5.563 126.030 120.300 0.278 0.000 2.360 235 Y HA 0.823 5.365 4.550 -0.012 0.000 0.337 235 Y C -1.139 174.850 175.900 0.147 0.000 1.039 235 Y CA -0.721 57.522 58.100 0.239 0.000 1.109 235 Y CB 1.267 39.880 38.460 0.256 0.000 1.201 235 Y HN 0.567 nan 8.280 nan 0.000 0.458 236 I N 6.221 126.370 120.570 -0.701 0.000 2.499 236 I HA 0.172 4.335 4.170 -0.012 0.000 0.288 236 I C -0.866 174.737 176.117 -0.858 0.000 1.048 236 I CA -0.918 60.061 61.300 -0.536 0.000 1.062 236 I CB 1.650 39.581 38.000 -0.116 0.000 1.238 236 I HN 0.734 nan 8.210 nan 0.000 0.426 237 H N 4.079 122.682 119.070 -0.777 0.000 2.897 237 H HA 0.091 4.640 4.556 -0.012 0.000 0.347 237 H C 1.395 176.584 175.328 -0.231 0.000 1.068 237 H CA 1.159 56.956 56.048 -0.417 0.000 1.426 237 H CB 1.532 31.168 29.762 -0.210 0.000 1.410 237 H HN 0.756 nan 8.280 nan 0.000 0.597 238 G N 3.150 111.715 108.800 -0.390 0.000 2.485 238 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.221 238 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.221 238 G C 1.012 175.929 174.900 0.028 0.000 1.115 238 G CA 0.939 45.950 45.100 -0.149 0.000 0.751 238 G HN 0.715 nan 8.290 nan 0.000 0.567 239 D N -0.707 119.848 120.400 0.258 0.000 2.363 239 D HA 0.022 4.655 4.640 -0.012 0.000 0.220 239 D C 1.882 178.212 176.300 0.050 0.000 0.994 239 D CA 0.343 54.440 54.000 0.161 0.000 0.890 239 D CB 0.120 41.016 40.800 0.160 0.000 0.906 239 D HN 0.351 nan 8.370 nan 0.000 0.530 240 C N -0.173 119.140 119.300 0.023 0.000 3.065 240 C HA 0.194 4.647 4.460 -0.012 0.000 0.285 240 C C 2.363 177.385 174.990 0.053 0.000 1.257 240 C CA -0.604 58.402 59.018 -0.021 0.000 1.691 240 C CB -0.499 27.116 27.740 -0.208 0.000 2.089 240 C HN 0.241 nan 8.230 nan 0.000 0.630 241 L N 2.724 123.974 121.223 0.045 0.000 2.013 241 L HA -0.063 4.270 4.340 -0.012 0.000 0.212 241 L C 2.351 179.270 176.870 0.082 0.000 1.073 241 L CA 2.641 57.531 54.840 0.084 0.000 0.753 241 L CB -1.205 40.886 42.059 0.054 0.000 0.890 241 L HN 0.345 nan 8.230 nan 0.000 0.432 242 G N -1.288 107.540 108.800 0.047 0.000 2.450 242 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.220 242 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.220 242 G C 1.361 176.273 174.900 0.019 0.000 1.130 242 G CA 0.856 45.977 45.100 0.035 0.000 0.760 242 G HN 0.614 nan 8.290 nan 0.000 0.557 243 E N -0.345 119.859 120.200 0.007 0.000 2.418 243 E HA 0.041 4.384 4.350 -0.012 0.000 0.197 243 E C 0.150 176.696 176.600 -0.091 0.000 1.026 243 E CA 0.023 56.396 56.400 -0.045 0.000 0.862 243 E CB 0.227 29.899 29.700 -0.047 0.000 0.799 243 E HN 0.290 nan 8.360 nan 0.000 0.518 244 I N 2.693 123.241 120.570 -0.037 0.000 2.306 244 I HA 0.138 4.301 4.170 -0.012 0.000 0.288 244 I C -0.174 175.958 176.117 0.024 0.000 1.036 244 I CA -0.550 60.695 61.300 -0.091 0.000 1.221 244 I CB 0.353 38.249 38.000 -0.174 0.000 1.385 244 I HN -0.048 nan 8.210 nan 0.000 0.472 245 N N 8.137 126.819 118.700 -0.029 0.000 2.514 245 N HA 0.297 5.030 4.740 -0.012 0.000 0.277 245 N C -2.390 173.146 175.510 0.044 0.000 1.126 245 N CA -1.188 51.864 53.050 0.003 0.000 0.978 245 N CB 1.068 39.567 38.487 0.021 0.000 1.106 245 N HN 0.200 nan 8.380 nan 0.000 0.461 246 P HA 0.100 nan 4.420 nan 0.000 0.269 246 P C 0.164 177.481 177.300 0.029 0.000 1.209 246 P CA 0.190 63.232 63.100 -0.096 0.000 0.776 246 P CB 0.907 32.060 31.700 -0.913 0.000 0.876 247 T N 0.166 114.789 114.554 0.115 0.000 3.463 247 T HA 0.117 4.460 4.350 -0.012 0.000 0.203 247 T C 0.007 174.859 174.700 0.253 0.000 0.955 247 T CA -0.056 62.146 62.100 0.170 0.000 1.230 247 T CB -0.650 68.303 68.868 0.142 0.000 1.392 247 T HN 0.244 nan 8.240 nan 0.000 0.361 248 Y N 3.293 123.591 120.300 -0.004 0.000 2.537 248 Y HA 0.391 4.933 4.550 -0.012 0.000 0.339 248 Y C 0.332 176.248 175.900 0.028 0.000 1.066 248 Y CA -0.903 57.194 58.100 -0.007 0.000 1.357 248 Y CB 0.272 38.713 38.460 -0.032 0.000 1.175 248 Y HN 0.106 nan 8.280 nan 0.000 0.525 249 V N 1.136 121.145 119.914 0.158 0.000 3.141 249 V HA 1.080 5.193 4.120 -0.012 0.000 0.312 249 V C -0.206 175.942 176.094 0.090 0.000 1.157 249 V CA -0.379 62.004 62.300 0.138 0.000 1.041 249 V CB 1.711 33.682 31.823 0.246 0.000 1.071 249 V HN 0.759 nan 8.190 nan 0.000 0.441 250 G N -0.554 108.292 108.800 0.078 0.000 2.570 250 G HA2 0.308 4.261 3.960 -0.012 0.000 0.310 250 G HA3 0.308 4.261 3.960 -0.012 0.000 0.310 250 G C -0.210 174.752 174.900 0.102 0.000 1.266 250 G CA 0.037 45.177 45.100 0.067 0.000 0.825 250 G HN 1.307 nan 8.290 nan 0.000 0.483 251 W N 0.069 121.468 121.300 0.166 0.000 2.421 251 W HA 0.021 4.674 4.660 -0.012 0.000 0.270 251 W C 1.279 177.957 176.519 0.265 0.000 1.233 251 W CA 0.607 58.101 57.345 0.248 0.000 1.226 251 W CB -0.345 29.276 29.460 0.268 0.000 1.121 251 W HN 0.378 nan 8.180 nan 0.000 0.579 252 R N 0.755 121.037 120.500 -0.364 0.000 2.275 252 R HA 0.007 4.340 4.340 -0.012 0.000 0.199 252 R C 2.138 178.416 176.300 -0.036 0.000 0.989 252 R CA 1.097 57.028 56.100 -0.282 0.000 1.016 252 R CB -0.020 29.952 30.300 -0.547 0.000 0.918 252 R HN 0.044 nan 8.270 nan 0.000 0.473 253 S N 0.629 116.343 115.700 0.022 0.000 2.501 253 S HA 0.111 4.573 4.470 -0.012 0.000 0.220 253 S C 1.006 175.724 174.600 0.197 0.000 0.997 253 S CA 0.126 58.385 58.200 0.098 0.000 0.919 253 S CB -0.026 63.282 63.200 0.180 0.000 0.778 253 S HN 0.311 nan 8.310 nan 0.000 0.523 254 I N -0.307 120.315 120.570 0.087 0.000 3.133 254 I HA 0.667 4.830 4.170 -0.012 0.000 0.311 254 I C -0.292 175.730 176.117 -0.159 0.000 1.072 254 I CA -1.108 60.145 61.300 -0.079 0.000 1.015 254 I CB 1.801 39.614 38.000 -0.312 0.000 1.233 254 I HN -0.078 nan 8.210 nan 0.000 0.473 255 T N -0.732 113.687 114.554 -0.226 0.000 2.945 255 T HA 0.605 4.948 4.350 -0.012 0.000 0.286 255 T C -0.992 173.524 174.700 -0.306 0.000 1.025 255 T CA -0.454 61.584 62.100 -0.103 0.000 1.039 255 T CB 1.230 70.082 68.868 -0.027 0.000 1.068 255 T HN 0.491 nan 8.240 nan 0.000 0.497 256 Y N -0.463 119.851 120.300 0.024 0.000 2.468 256 Y HA 0.661 5.204 4.550 -0.012 0.000 0.342 256 Y C 0.961 176.863 175.900 0.005 0.000 1.021 256 Y CA -0.686 57.424 58.100 0.018 0.000 1.079 256 Y CB 1.918 40.400 38.460 0.037 0.000 1.226 256 Y HN 1.110 nan 8.280 nan 0.000 0.460 257 G N 0.141 109.025 108.800 0.139 0.000 2.557 257 G HA2 0.450 4.403 3.960 -0.012 0.000 0.302 257 G HA3 0.450 4.403 3.960 -0.012 0.000 0.302 257 G C 0.783 175.732 174.900 0.082 0.000 1.311 257 G CA -0.311 44.834 45.100 0.075 0.000 1.030 257 G HN 0.837 nan 8.290 nan 0.000 0.509 258 A N -0.340 122.508 122.820 0.048 0.000 1.903 258 A HA -0.108 4.205 4.320 -0.012 0.000 0.219 258 A C 1.926 179.532 177.584 0.037 0.000 1.191 258 A CA 1.902 53.961 52.037 0.036 0.000 0.638 258 A CB -0.362 18.651 19.000 0.022 0.000 0.823 258 A HN 0.539 nan 8.150 nan 0.000 0.451 259 K N -1.407 119.017 120.400 0.040 0.000 2.500 259 K HA 0.340 4.653 4.320 -0.012 0.000 0.206 259 K C 0.768 177.403 176.600 0.058 0.000 1.034 259 K CA 0.371 56.680 56.287 0.037 0.000 1.179 259 K CB -0.040 32.476 32.500 0.026 0.000 0.884 259 K HN 0.690 nan 8.250 nan 0.000 0.493 260 G N 2.479 111.336 108.800 0.095 0.000 2.143 260 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.248 260 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.248 260 G C -0.106 174.944 174.900 0.250 0.000 0.991 260 G CA 0.408 45.609 45.100 0.169 0.000 0.689 260 G HN 0.476 nan 8.290 nan 0.000 0.522 261 E N 0.309 120.595 120.200 0.144 0.000 2.319 261 E HA 0.537 4.880 4.350 -0.012 0.000 0.268 261 E C -2.850 173.743 176.600 -0.013 0.000 1.050 261 E CA -2.478 53.965 56.400 0.070 0.000 0.878 261 E CB 1.036 30.750 29.700 0.022 0.000 1.066 261 E HN 0.108 nan 8.360 nan 0.000 0.406 262 P HA 0.064 nan 4.420 nan 0.000 0.267 262 P C 0.170 177.340 177.300 -0.217 0.000 1.209 262 P CA 0.273 63.218 63.100 -0.258 0.000 0.763 262 P CB 0.568 32.121 31.700 -0.245 0.000 0.816 263 T N 0.042 114.453 114.554 -0.238 0.000 3.003 263 T HA 0.538 4.881 4.350 -0.012 0.000 0.261 263 T C 0.621 175.186 174.700 -0.224 0.000 1.003 263 T CA 0.139 62.132 62.100 -0.178 0.000 0.917 263 T CB 0.009 68.817 68.868 -0.098 0.000 1.084 263 T HN 0.544 nan 8.240 nan 0.000 0.522 264 G N -0.158 108.445 108.800 -0.329 0.000 2.327 264 G HA2 0.369 4.322 3.960 -0.012 0.000 0.291 264 G HA3 0.369 4.322 3.960 -0.012 0.000 0.291 264 G C -2.046 172.624 174.900 -0.384 0.000 1.290 264 G CA -1.318 43.545 45.100 -0.395 0.000 0.857 264 G HN 0.268 nan 8.290 nan 0.000 0.520 265 W N 0.989 122.233 121.300 -0.092 0.000 2.261 265 W HA 0.602 5.255 4.660 -0.012 0.000 0.323 265 W C 0.876 177.330 176.519 -0.109 0.000 1.243 265 W CA 0.046 57.319 57.345 -0.119 0.000 1.210 265 W CB 1.366 30.741 29.460 -0.142 0.000 1.149 265 W HN 0.796 nan 8.180 nan 0.000 0.562 266 A N 1.985 124.912 122.820 0.179 0.000 2.429 266 A HA 0.031 4.344 4.320 -0.012 0.000 0.242 266 A C 0.235 177.841 177.584 0.036 0.000 1.088 266 A CA -0.341 51.743 52.037 0.078 0.000 0.784 266 A CB 0.116 19.152 19.000 0.060 0.000 1.038 266 A HN 0.697 nan 8.150 nan 0.000 0.501 267 E N 0.363 120.579 120.200 0.026 0.000 2.415 267 E HA 0.342 4.685 4.350 -0.012 0.000 0.263 267 E C 1.271 177.858 176.600 -0.022 0.000 0.995 267 E CA 0.701 57.107 56.400 0.009 0.000 0.915 267 E CB 0.040 29.753 29.700 0.021 0.000 0.951 267 E HN 1.347 nan 8.360 nan 0.000 0.449 268 G N 3.838 112.619 108.800 -0.032 0.000 2.652 268 G HA2 -0.416 3.537 3.960 -0.012 0.000 0.318 268 G HA3 -0.416 3.537 3.960 -0.012 0.000 0.318 268 G C 0.919 175.767 174.900 -0.088 0.000 1.295 268 G CA 0.265 45.342 45.100 -0.039 0.000 0.999 268 G HN 0.888 nan 8.290 nan 0.000 0.548 269 G N -0.231 108.565 108.800 -0.006 0.000 2.559 269 G HA2 0.052 4.005 3.960 -0.012 0.000 0.216 269 G HA3 0.052 4.005 3.960 -0.012 0.000 0.216 269 G C 1.558 176.442 174.900 -0.027 0.000 1.126 269 G CA 1.505 46.638 45.100 0.055 0.000 0.778 269 G HN 0.752 nan 8.290 nan 0.000 0.543 270 K N 0.547 120.908 120.400 -0.065 0.000 2.209 270 K HA -0.106 4.207 4.320 -0.012 0.000 0.204 270 K C 2.551 179.065 176.600 -0.143 0.000 1.048 270 K CA 1.026 57.279 56.287 -0.055 0.000 0.940 270 K CB -0.103 32.389 32.500 -0.013 0.000 0.729 270 K HN 0.446 nan 8.250 nan 0.000 0.451 271 R N 0.266 120.555 120.500 -0.352 0.000 2.241 271 R HA -0.095 4.238 4.340 -0.012 0.000 0.224 271 R C 0.874 176.797 176.300 -0.627 0.000 1.101 271 R CA 1.222 57.005 56.100 -0.528 0.000 0.995 271 R CB -0.317 29.462 30.300 -0.869 0.000 0.870 271 R HN 0.171 nan 8.270 nan 0.000 0.463 272 F N 1.043 120.920 119.950 -0.122 0.000 2.641 272 F HA 0.342 4.863 4.527 -0.012 0.000 0.302 272 F C 0.110 175.873 175.800 -0.061 0.000 1.098 272 F CA -0.682 57.250 58.000 -0.114 0.000 1.318 272 F CB 0.449 39.379 39.000 -0.117 0.000 1.035 272 F HN -0.050 nan 8.300 nan 0.000 0.551 273 E N 0.291 120.519 120.200 0.047 0.000 2.216 273 E HA 0.292 4.635 4.350 -0.012 0.000 0.279 273 E C 0.352 176.928 176.600 -0.039 0.000 0.997 273 E CA -0.411 56.000 56.400 0.018 0.000 0.817 273 E CB 2.485 32.186 29.700 0.000 0.000 1.096 273 E HN -0.047 nan 8.360 nan 0.000 0.393 274 V N 1.675 121.559 119.914 -0.050 0.000 2.423 274 V HA 0.281 4.394 4.120 -0.012 0.000 0.233 274 V C 0.567 176.470 176.094 -0.318 0.000 1.067 274 V CA 1.435 63.677 62.300 -0.096 0.000 1.073 274 V CB -0.135 31.693 31.823 0.009 0.000 0.715 274 V HN 0.797 nan 8.190 nan 0.000 0.485 275 A N -1.205 121.427 122.820 -0.312 0.000 4.812 275 A HA 0.505 4.818 4.320 -0.012 0.000 0.246 275 A C -0.151 177.386 177.584 -0.077 0.000 0.986 275 A CA 0.089 51.834 52.037 -0.486 0.000 0.616 275 A CB -0.053 18.927 19.000 -0.034 0.000 1.826 275 A HN 0.136 nan 8.150 nan 0.000 0.887 276 T N 1.940 116.689 114.554 0.324 0.000 2.905 276 T HA 0.462 4.805 4.350 -0.012 0.000 0.299 276 T C 0.226 174.893 174.700 -0.055 0.000 1.024 276 T CA 0.958 63.227 62.100 0.282 0.000 1.151 276 T CB -0.031 69.014 68.868 0.295 0.000 0.987 276 T HN 0.635 nan 8.240 nan 0.000 0.535 277 S N 0.911 116.363 115.700 -0.413 0.000 2.709 277 S HA 0.671 5.134 4.470 -0.012 0.000 0.302 277 S C 0.055 174.123 174.600 -0.887 0.000 1.127 277 S CA -0.906 57.005 58.200 -0.482 0.000 0.905 277 S CB 1.608 64.649 63.200 -0.265 0.000 1.151 277 S HN 0.811 nan 8.310 nan 0.000 0.510 278 A N 1.015 123.512 122.820 -0.538 0.000 2.990 278 A HA 0.334 4.647 4.320 -0.012 0.000 0.282 278 A C 0.377 177.632 177.584 -0.548 0.000 1.688 278 A CA -0.129 51.650 52.037 -0.429 0.000 1.391 278 A CB -1.288 17.623 19.000 -0.149 0.000 1.112 278 A HN 0.837 nan 8.150 nan 0.000 0.588 279 Y N 1.186 121.213 120.300 -0.455 0.000 2.139 279 Y HA -0.226 4.317 4.550 -0.012 0.000 0.282 279 Y C -0.348 175.360 175.900 -0.320 0.000 1.179 279 Y CA 1.914 59.684 58.100 -0.549 0.000 1.161 279 Y CB -1.379 36.892 38.460 -0.314 0.000 0.970 279 Y HN 0.458 nan 8.280 nan 0.000 0.511 280 P HA -0.183 nan 4.420 nan 0.000 0.216 280 P C 1.145 178.409 177.300 -0.061 0.000 1.150 280 P CA 1.639 64.595 63.100 -0.240 0.000 0.837 280 P CB -0.003 31.261 31.700 -0.728 0.000 0.786 281 Q N -1.918 117.875 119.800 -0.011 0.000 2.224 281 Q HA -0.132 4.201 4.340 -0.012 0.000 0.203 281 Q C 1.998 178.142 176.000 0.240 0.000 0.970 281 Q CA 1.452 57.324 55.803 0.115 0.000 0.865 281 Q CB -1.026 27.790 28.738 0.130 0.000 0.922 281 Q HN 0.470 nan 8.270 nan 0.000 0.445 282 Y N -0.738 119.589 120.300 0.045 0.000 2.224 282 Y HA -0.240 4.303 4.550 -0.012 0.000 0.289 282 Y C 2.216 178.130 175.900 0.024 0.000 1.146 282 Y CA 0.219 58.351 58.100 0.053 0.000 1.182 282 Y CB -0.057 38.452 38.460 0.080 0.000 0.983 282 Y HN 0.209 nan 8.280 nan 0.000 0.524 283 A N 0.224 123.147 122.820 0.171 0.000 1.969 283 A HA -0.092 4.221 4.320 -0.012 0.000 0.218 283 A C 2.420 180.042 177.584 0.063 0.000 1.169 283 A CA 1.518 53.599 52.037 0.074 0.000 0.635 283 A CB -1.270 17.748 19.000 0.029 0.000 0.810 283 A HN 0.477 nan 8.150 nan 0.000 0.445 284 G N -0.086 108.763 108.800 0.083 0.000 2.404 284 G HA2 -0.118 3.835 3.960 -0.012 0.000 0.215 284 G HA3 -0.118 3.835 3.960 -0.012 0.000 0.215 284 G C 1.469 176.417 174.900 0.080 0.000 1.174 284 G CA 1.156 46.301 45.100 0.076 0.000 0.780 284 G HN 0.485 nan 8.290 nan 0.000 0.537 285 L N 0.309 121.594 121.223 0.103 0.000 2.046 285 L HA 0.086 4.419 4.340 -0.012 0.000 0.208 285 L C 2.507 179.397 176.870 0.033 0.000 1.077 285 L CA 1.528 56.422 54.840 0.091 0.000 0.747 285 L CB -0.638 41.475 42.059 0.091 0.000 0.896 285 L HN 0.189 nan 8.230 nan 0.000 0.432 286 L N 0.108 121.343 121.223 0.019 0.000 2.042 286 L HA -0.131 4.202 4.340 -0.012 0.000 0.210 286 L C 2.464 179.322 176.870 -0.020 0.000 1.076 286 L CA 2.202 57.033 54.840 -0.015 0.000 0.749 286 L CB -1.140 40.912 42.059 -0.011 0.000 0.893 286 L HN 0.290 nan 8.230 nan 0.000 0.432 287 A N -0.727 122.088 122.820 -0.009 0.000 1.930 287 A HA 0.003 4.316 4.320 -0.012 0.000 0.217 287 A C 2.425 179.977 177.584 -0.053 0.000 1.175 287 A CA 1.545 53.564 52.037 -0.029 0.000 0.627 287 A CB -1.038 17.947 19.000 -0.024 0.000 0.815 287 A HN 0.582 nan 8.150 nan 0.000 0.443 288 A N -0.222 122.584 122.820 -0.024 0.000 1.898 288 A HA 0.028 4.341 4.320 -0.012 0.000 0.216 288 A C 2.141 179.696 177.584 -0.048 0.000 1.181 288 A CA 1.308 53.318 52.037 -0.044 0.000 0.620 288 A CB -0.546 18.519 19.000 0.109 0.000 0.819 288 A HN 0.454 nan 8.150 nan 0.000 0.442 289 L N -0.777 120.464 121.223 0.030 0.000 2.017 289 L HA -0.277 4.056 4.340 -0.012 0.000 0.208 289 L C 2.885 179.764 176.870 0.016 0.000 1.073 289 L CA 1.765 56.632 54.840 0.045 0.000 0.745 289 L CB -0.577 41.422 42.059 -0.101 0.000 0.894 289 L HN 0.488 nan 8.230 nan 0.000 0.432 290 Q N -0.630 119.150 119.800 -0.034 0.000 2.167 290 Q HA -0.213 4.120 4.340 -0.012 0.000 0.202 290 Q C 2.171 178.146 176.000 -0.042 0.000 0.970 290 Q CA 1.050 56.831 55.803 -0.037 0.000 0.855 290 Q CB -0.170 28.542 28.738 -0.044 0.000 0.911 290 Q HN 0.340 nan 8.270 nan 0.000 0.438 291 L N 0.283 121.448 121.223 -0.096 0.000 2.046 291 L HA -0.190 4.143 4.340 -0.012 0.000 0.208 291 L C 2.063 178.903 176.870 -0.051 0.000 1.077 291 L CA 1.856 56.621 54.840 -0.124 0.000 0.747 291 L CB -0.453 41.460 42.059 -0.243 0.000 0.896 291 L HN 0.240 nan 8.230 nan 0.000 0.432 292 H N -0.617 118.541 119.070 0.147 0.000 2.387 292 H HA -0.084 4.465 4.556 -0.012 0.000 0.299 292 H C 2.160 177.498 175.328 0.016 0.000 1.090 292 H CA 1.478 57.615 56.048 0.148 0.000 1.332 292 H CB -0.119 29.777 29.762 0.223 0.000 1.386 292 H HN 0.469 nan 8.280 nan 0.000 0.516 293 Q N 0.718 120.580 119.800 0.103 0.000 2.224 293 Q HA -0.058 4.275 4.340 -0.012 0.000 0.203 293 Q C 2.153 178.151 176.000 -0.003 0.000 0.970 293 Q CA 0.632 56.448 55.803 0.021 0.000 0.865 293 Q CB -0.125 28.610 28.738 -0.005 0.000 0.922 293 Q HN 0.500 nan 8.270 nan 0.000 0.445 294 R N 0.143 120.645 120.500 0.005 0.000 2.276 294 R HA -0.006 4.327 4.340 -0.012 0.000 0.203 294 R C 1.755 178.054 176.300 -0.001 0.000 1.017 294 R CA 0.405 56.503 56.100 -0.004 0.000 1.010 294 R CB 0.268 30.564 30.300 -0.006 0.000 0.900 294 R HN 0.223 nan 8.270 nan 0.000 0.469 295 Q N -0.281 119.520 119.800 0.002 0.000 2.398 295 Q HA 0.164 4.497 4.340 -0.012 0.000 0.204 295 Q C 0.802 176.745 176.000 -0.096 0.000 0.932 295 Q CA 0.680 56.468 55.803 -0.025 0.000 0.916 295 Q CB 1.287 30.011 28.738 -0.024 0.000 1.024 295 Q HN 0.389 nan 8.270 nan 0.000 0.504 296 G N 0.185 108.927 108.800 -0.095 0.000 2.368 296 G HA2 -0.005 3.948 3.960 -0.012 0.000 0.302 296 G HA3 -0.005 3.948 3.960 -0.012 0.000 0.302 296 G C -0.572 174.268 174.900 -0.100 0.000 1.329 296 G CA -0.422 44.619 45.100 -0.099 0.000 0.935 296 G HN 0.070 nan 8.290 nan 0.000 0.590 297 T N -1.307 113.197 114.554 -0.084 0.000 2.813 297 T HA 0.591 4.934 4.350 -0.012 0.000 0.297 297 T C 1.932 176.579 174.700 -0.088 0.000 1.036 297 T CA 0.963 63.017 62.100 -0.076 0.000 1.044 297 T CB 1.349 70.180 68.868 -0.061 0.000 0.993 297 T HN 2.110 nan 8.240 nan 0.000 0.535 298 A N 0.489 123.260 122.820 -0.083 0.000 1.908 298 A HA -0.098 4.215 4.320 -0.012 0.000 0.218 298 A C 2.377 179.933 177.584 -0.047 0.000 1.181 298 A CA 1.481 53.468 52.037 -0.084 0.000 0.627 298 A CB -0.967 17.967 19.000 -0.110 0.000 0.818 298 A HN 0.895 nan 8.150 nan 0.000 0.445 299 E N 0.158 120.336 120.200 -0.037 0.000 2.051 299 E HA -0.181 4.162 4.350 -0.012 0.000 0.192 299 E C 1.989 178.615 176.600 0.043 0.000 0.991 299 E CA 1.527 57.939 56.400 0.020 0.000 0.799 299 E CB -0.329 29.369 29.700 -0.002 0.000 0.748 299 E HN 0.781 nan 8.360 nan 0.000 0.449 300 E N -0.029 120.159 120.200 -0.019 0.000 2.077 300 E HA -0.156 4.187 4.350 -0.012 0.000 0.193 300 E C 2.307 178.868 176.600 -0.065 0.000 0.989 300 E CA 0.766 57.141 56.400 -0.041 0.000 0.800 300 E CB -0.117 29.543 29.700 -0.066 0.000 0.746 300 E HN 0.121 nan 8.360 nan 0.000 0.452 301 R N -0.135 120.300 120.500 -0.108 0.000 2.092 301 R HA -0.131 4.202 4.340 -0.012 0.000 0.231 301 R C 2.265 178.571 176.300 0.011 0.000 1.119 301 R CA 1.210 57.213 56.100 -0.161 0.000 0.970 301 R CB -0.301 29.806 30.300 -0.322 0.000 0.864 301 R HN 0.306 nan 8.270 nan 0.000 0.440 302 Y N 1.587 121.831 120.300 -0.095 0.000 2.181 302 Y HA -0.254 4.289 4.550 -0.011 0.000 0.288 302 Y C 2.278 178.142 175.900 -0.060 0.000 1.146 302 Y CA 1.303 59.349 58.100 -0.091 0.000 1.164 302 Y CB 0.165 38.557 38.460 -0.114 0.000 0.982 302 Y HN -0.013 nan 8.280 nan 0.000 0.515 303 Q N 0.398 120.099 119.800 -0.165 0.000 2.124 303 Q HA -0.151 4.182 4.340 -0.012 0.000 0.202 303 Q C 2.525 178.420 176.000 -0.175 0.000 0.977 303 Q CA 1.301 56.957 55.803 -0.246 0.000 0.850 303 Q CB -0.725 27.957 28.738 -0.093 0.000 0.901 303 Q HN 0.659 nan 8.270 nan 0.000 0.429 304 A N 0.859 123.628 122.820 -0.084 0.000 1.902 304 A HA -0.135 4.178 4.320 -0.012 0.000 0.217 304 A C 2.189 179.769 177.584 -0.007 0.000 1.181 304 A CA 1.002 53.027 52.037 -0.020 0.000 0.623 304 A CB -0.628 18.395 19.000 0.039 0.000 0.818 304 A HN 0.295 nan 8.150 nan 0.000 0.443 305 I N -0.654 119.908 120.570 -0.013 0.000 2.226 305 I HA -0.325 3.838 4.170 -0.012 0.000 0.245 305 I C 2.397 178.462 176.117 -0.087 0.000 1.100 305 I CA 1.171 62.472 61.300 0.001 0.000 1.374 305 I CB -0.348 37.644 38.000 -0.012 0.000 1.057 305 I HN 0.376 nan 8.210 nan 0.000 0.413 306 C N 0.186 119.333 119.300 -0.254 0.000 2.435 306 C HA -0.128 4.325 4.460 -0.012 0.000 0.279 306 C C 2.770 177.701 174.990 -0.098 0.000 1.321 306 C CA 0.622 59.490 59.018 -0.248 0.000 1.752 306 C CB -1.074 26.395 27.740 -0.452 0.000 1.959 306 C HN 0.522 nan 8.230 nan 0.000 0.500 307 Q N 0.234 119.994 119.800 -0.066 0.000 2.119 307 Q HA -0.107 4.226 4.340 -0.012 0.000 0.201 307 Q C 2.472 178.525 176.000 0.089 0.000 0.972 307 Q CA 1.041 56.852 55.803 0.012 0.000 0.847 307 Q CB -0.123 28.613 28.738 -0.003 0.000 0.903 307 Q HN 0.616 nan 8.270 nan 0.000 0.433 308 R N 0.438 120.985 120.500 0.079 0.000 2.073 308 R HA -0.057 4.276 4.340 -0.012 0.000 0.229 308 R C 2.526 178.961 176.300 0.225 0.000 1.120 308 R CA 1.648 57.837 56.100 0.149 0.000 0.967 308 R CB -0.932 29.447 30.300 0.131 0.000 0.862 308 R HN 0.323 nan 8.270 nan 0.000 0.436 309 S N 0.906 116.701 115.700 0.158 0.000 2.383 309 S HA -0.174 4.289 4.470 -0.012 0.000 0.227 309 S C 1.996 176.714 174.600 0.197 0.000 1.026 309 S CA 1.326 59.627 58.200 0.168 0.000 0.981 309 S CB -0.141 63.110 63.200 0.086 0.000 0.818 309 S HN 0.447 nan 8.310 nan 0.000 0.472 310 E N 0.364 120.661 120.200 0.162 0.000 2.072 310 E HA -0.121 4.222 4.350 -0.012 0.000 0.191 310 E C 1.781 178.569 176.600 0.314 0.000 0.985 310 E CA 0.946 57.484 56.400 0.230 0.000 0.801 310 E CB -0.343 29.439 29.700 0.137 0.000 0.750 310 E HN 0.591 nan 8.360 nan 0.000 0.452 311 F N 0.900 120.932 119.950 0.137 0.000 2.134 311 F HA -0.183 4.337 4.527 -0.012 0.000 0.299 311 F C 1.971 177.829 175.800 0.097 0.000 1.097 311 F CA 1.337 59.401 58.000 0.106 0.000 1.264 311 F CB -0.142 38.908 39.000 0.084 0.000 1.001 311 F HN 0.183 nan 8.300 nan 0.000 0.479 312 L N -0.510 120.876 121.223 0.272 0.000 2.072 312 L HA -0.112 4.221 4.340 -0.012 0.000 0.205 312 L C 2.069 178.957 176.870 0.030 0.000 1.079 312 L CA 1.892 56.806 54.840 0.124 0.000 0.752 312 L CB -1.385 40.770 42.059 0.161 0.000 0.906 312 L HN 0.415 nan 8.230 nan 0.000 0.436 313 W N 1.052 122.315 121.300 -0.063 0.000 2.335 313 W HA -0.197 4.456 4.660 -0.010 0.000 0.311 313 W C 2.611 179.054 176.519 -0.128 0.000 1.213 313 W CA 2.211 59.507 57.345 -0.082 0.000 1.274 313 W CB -0.166 29.276 29.460 -0.030 0.000 1.148 313 W HN 0.047 nan 8.180 nan 0.000 0.498 314 R N -0.307 120.119 120.500 -0.123 0.000 2.073 314 R HA -0.104 4.229 4.340 -0.012 0.000 0.234 314 R C 2.579 178.635 176.300 -0.407 0.000 1.134 314 R CA 1.580 57.463 56.100 -0.362 0.000 0.952 314 R CB -1.401 28.774 30.300 -0.208 0.000 0.850 314 R HN 0.383 nan 8.270 nan 0.000 0.433 315 G N 1.470 110.037 108.800 -0.388 0.000 2.476 315 G HA2 -0.255 3.698 3.960 -0.012 0.000 0.218 315 G HA3 -0.255 3.698 3.960 -0.012 0.000 0.218 315 G C 1.459 176.162 174.900 -0.329 0.000 1.164 315 G CA 0.722 45.606 45.100 -0.359 0.000 0.768 315 G HN 0.142 nan 8.290 nan 0.000 0.560 316 L N 0.413 121.419 121.223 -0.362 0.000 2.093 316 L HA -0.055 4.278 4.340 -0.012 0.000 0.208 316 L C 2.608 179.240 176.870 -0.397 0.000 1.085 316 L CA 0.717 55.314 54.840 -0.405 0.000 0.755 316 L CB -0.439 41.332 42.059 -0.480 0.000 0.904 316 L HN 0.117 nan 8.230 nan 0.000 0.435 317 N N -0.216 118.194 118.700 -0.484 0.000 2.272 317 N HA -0.172 4.561 4.740 -0.012 0.000 0.185 317 N C 1.847 177.166 175.510 -0.320 0.000 1.014 317 N CA 0.958 53.732 53.050 -0.460 0.000 0.870 317 N CB -0.119 37.987 38.487 -0.635 0.000 0.975 317 N HN 0.396 nan 8.380 nan 0.000 0.433 318 Q N 0.298 119.923 119.800 -0.292 0.000 2.245 318 Q HA 0.106 4.439 4.340 -0.012 0.000 0.201 318 Q C 0.532 176.422 176.000 -0.184 0.000 0.955 318 Q CA 0.186 55.860 55.803 -0.215 0.000 0.870 318 Q CB -0.024 28.596 28.738 -0.197 0.000 0.945 318 Q HN 0.407 nan 8.270 nan 0.000 0.461 319 L N 4.440 125.540 121.223 -0.205 0.000 2.418 319 L HA 0.023 4.356 4.340 -0.012 0.000 0.274 319 L C -0.974 175.786 176.870 -0.182 0.000 1.135 319 L CA -1.034 53.709 54.840 -0.161 0.000 0.870 319 L CB 0.295 42.251 42.059 -0.171 0.000 1.154 319 L HN 0.006 nan 8.230 nan 0.000 0.462 320 P HA -0.180 nan 4.420 nan 0.000 0.216 320 P C 0.649 177.694 177.300 -0.424 0.000 1.150 320 P CA 1.585 64.527 63.100 -0.263 0.000 0.837 320 P CB 0.115 31.653 31.700 -0.270 0.000 0.786 321 H N -1.510 117.464 119.070 -0.160 0.000 2.520 321 H HA 0.294 4.846 4.556 -0.007 0.000 0.284 321 H C 0.143 175.282 175.328 -0.316 0.000 1.037 321 H CA -0.306 55.649 56.048 -0.155 0.000 1.168 321 H CB -0.123 29.631 29.762 -0.014 0.000 1.497 321 H HN -0.062 nan 8.280 nan 0.000 0.547 322 V N 0.794 120.456 119.914 -0.421 0.000 2.555 322 V HA 0.290 4.403 4.120 -0.012 0.000 0.302 322 V C -0.642 175.061 176.094 -0.651 0.000 1.038 322 V CA -0.905 61.179 62.300 -0.360 0.000 0.887 322 V CB 1.599 33.264 31.823 -0.262 0.000 0.991 322 V HN 0.443 nan 8.190 nan 0.000 0.434 323 H N 1.632 120.745 119.070 0.071 0.000 2.970 323 H HA 0.417 4.966 4.556 -0.012 0.000 0.315 323 H C -0.505 174.884 175.328 0.102 0.000 0.992 323 H CA -0.548 55.526 56.048 0.042 0.000 1.363 323 H CB 1.061 30.848 29.762 0.042 0.000 1.532 323 H HN 0.701 nan 8.280 nan 0.000 0.514 324 C N 3.470 122.860 119.300 0.150 0.000 2.676 324 C HA 0.014 4.467 4.460 -0.012 0.000 0.416 324 C C 2.188 177.312 174.990 0.224 0.000 1.299 324 C CA -0.303 58.850 59.018 0.225 0.000 2.048 324 C CB -0.209 27.669 27.740 0.229 0.000 2.713 324 C HN 0.896 nan 8.230 nan 0.000 0.624 325 L N 2.012 123.354 121.223 0.199 0.000 2.156 325 L HA 0.003 4.336 4.340 -0.012 0.000 0.208 325 L C 1.565 178.521 176.870 0.144 0.000 1.095 325 L CA 0.862 55.779 54.840 0.129 0.000 0.770 325 L CB -0.652 41.446 42.059 0.065 0.000 0.914 325 L HN 0.819 nan 8.230 nan 0.000 0.439 326 A N 0.040 122.983 122.820 0.205 0.000 2.320 326 A HA 0.339 4.652 4.320 -0.012 0.000 0.287 326 A C 1.158 178.946 177.584 0.340 0.000 1.181 326 A CA -0.091 52.053 52.037 0.178 0.000 0.831 326 A CB 0.309 19.331 19.000 0.037 0.000 1.102 326 A HN 0.343 nan 8.150 nan 0.000 0.513 327 T N -0.425 114.267 114.554 0.231 0.000 3.100 327 T HA 0.193 4.536 4.350 -0.012 0.000 0.253 327 T C 0.768 175.690 174.700 0.370 0.000 1.118 327 T CA 0.784 63.063 62.100 0.297 0.000 1.058 327 T CB -0.094 68.870 68.868 0.160 0.000 0.953 327 T HN 0.379 nan 8.240 nan 0.000 0.515 328 S N 0.556 116.332 115.700 0.127 0.000 2.638 328 S HA 0.764 5.227 4.470 -0.012 0.000 0.302 328 S C -0.037 174.044 174.600 -0.865 0.000 1.096 328 S CA -0.824 57.293 58.200 -0.138 0.000 0.953 328 S CB 1.508 64.644 63.200 -0.107 0.000 1.107 328 S HN 0.642 nan 8.310 nan 0.000 0.503 329 A N 2.465 124.612 122.820 -1.121 0.000 2.565 329 A HA 0.362 4.675 4.320 -0.012 0.000 0.237 329 A C -2.447 174.663 177.584 -0.790 0.000 1.053 329 A CA -0.486 50.754 52.037 -1.329 0.000 0.755 329 A CB -0.972 17.667 19.000 -0.601 0.000 0.980 329 A HN 0.468 nan 8.150 nan 0.000 0.506 330 P HA 0.066 nan 4.420 nan 0.000 0.265 330 P C 0.151 177.314 177.300 -0.228 0.000 1.187 330 P CA 0.213 63.098 63.100 -0.358 0.000 0.766 330 P CB 0.399 31.963 31.700 -0.226 0.000 0.820 331 Q N 1.046 120.762 119.800 -0.140 0.000 2.451 331 Q HA 0.229 4.562 4.340 -0.012 0.000 0.206 331 Q C 0.633 176.632 176.000 -0.002 0.000 0.947 331 Q CA 0.310 56.078 55.803 -0.059 0.000 0.937 331 Q CB 0.236 28.957 28.738 -0.028 0.000 1.025 331 Q HN 0.551 nan 8.270 nan 0.000 0.511 332 A N -0.808 121.976 122.820 -0.059 0.000 3.742 332 A HA 0.622 4.935 4.320 -0.012 0.000 0.282 332 A C 0.656 178.178 177.584 -0.103 0.000 1.117 332 A CA -0.031 51.965 52.037 -0.068 0.000 0.624 332 A CB -0.272 18.657 19.000 -0.118 0.000 1.548 332 A HN 0.070 nan 8.150 nan 0.000 0.723 333 G N -0.454 108.251 108.800 -0.157 0.000 2.985 333 G HA2 0.399 4.352 3.960 -0.012 0.000 0.209 333 G HA3 0.399 4.352 3.960 -0.012 0.000 0.209 333 G C 0.222 175.247 174.900 0.207 0.000 1.165 333 G CA 0.097 45.211 45.100 0.023 0.000 0.776 333 G HN 0.370 nan 8.290 nan 0.000 0.541 334 L N 1.634 122.939 121.223 0.137 0.000 2.276 334 L HA 0.431 4.764 4.340 -0.012 0.000 0.286 334 L C -0.732 176.216 176.870 0.130 0.000 1.061 334 L CA -0.572 54.376 54.840 0.181 0.000 0.807 334 L CB 1.957 44.105 42.059 0.149 0.000 1.177 334 L HN -0.213 nan 8.230 nan 0.000 0.429 335 V N 2.583 122.600 119.914 0.171 0.000 2.380 335 V HA 0.306 4.419 4.120 -0.012 0.000 0.286 335 V C -0.063 176.169 176.094 0.230 0.000 1.015 335 V CA -0.367 62.055 62.300 0.203 0.000 0.834 335 V CB 1.586 33.554 31.823 0.242 0.000 1.009 335 V HN 0.761 nan 8.190 nan 0.000 0.428 336 S N 5.355 121.153 115.700 0.162 0.000 2.525 336 S HA 0.935 5.398 4.470 -0.012 0.000 0.290 336 S C -0.651 174.044 174.600 0.158 0.000 1.152 336 S CA -0.444 57.774 58.200 0.030 0.000 1.072 336 S CB 1.253 64.407 63.200 -0.077 0.000 1.027 336 S HN 0.693 nan 8.310 nan 0.000 0.500 337 F N -1.079 118.818 119.950 -0.088 0.000 2.713 337 F HA 0.745 5.264 4.527 -0.013 0.000 0.311 337 F C -0.397 175.308 175.800 -0.160 0.000 1.141 337 F CA -1.107 56.848 58.000 -0.076 0.000 0.939 337 F CB 0.748 39.710 39.000 -0.063 0.000 1.325 337 F HN 0.505 nan 8.300 nan 0.000 0.453 338 T N -0.620 114.005 114.554 0.117 0.000 2.950 338 T HA 0.840 5.183 4.350 -0.012 0.000 0.288 338 T C -1.267 173.631 174.700 0.329 0.000 1.035 338 T CA -0.858 61.292 62.100 0.082 0.000 1.028 338 T CB 1.788 70.793 68.868 0.229 0.000 1.109 338 T HN 0.762 nan 8.240 nan 0.000 0.514 339 V N 1.695 121.887 119.914 0.463 0.000 2.531 339 V HA 0.373 4.486 4.120 -0.012 0.000 0.301 339 V C -0.586 175.643 176.094 0.226 0.000 1.034 339 V CA -0.877 61.600 62.300 0.294 0.000 0.865 339 V CB 1.617 33.566 31.823 0.208 0.000 0.995 339 V HN 1.034 nan 8.190 nan 0.000 0.424 340 D N 3.436 123.973 120.400 0.228 0.000 2.383 340 D HA 0.425 5.058 4.640 -0.012 0.000 0.245 340 D C -0.150 176.230 176.300 0.132 0.000 1.263 340 D CA 0.844 54.968 54.000 0.206 0.000 0.936 340 D CB 0.651 41.638 40.800 0.311 0.000 1.053 340 D HN 0.658 nan 8.370 nan 0.000 0.507 341 S N 3.121 118.848 115.700 0.045 0.000 2.543 341 S HA 0.473 4.936 4.470 -0.012 0.000 0.274 341 S C -2.287 172.292 174.600 -0.034 0.000 1.149 341 S CA -1.007 57.202 58.200 0.014 0.000 0.866 341 S CB 1.455 64.665 63.200 0.016 0.000 1.111 341 S HN 0.110 nan 8.310 nan 0.000 0.457 342 P HA 0.201 nan 4.420 nan 0.000 0.229 342 P C 1.268 178.537 177.300 -0.052 0.000 1.160 342 P CA 0.343 63.423 63.100 -0.033 0.000 0.777 342 P CB 0.079 31.771 31.700 -0.013 0.000 0.814 343 L N -1.675 119.515 121.223 -0.054 0.000 2.083 343 L HA 0.038 4.371 4.340 -0.012 0.000 0.209 343 L C 1.081 177.881 176.870 -0.118 0.000 1.083 343 L CA 1.025 55.824 54.840 -0.069 0.000 0.752 343 L CB -1.257 40.765 42.059 -0.063 0.000 0.899 343 L HN 0.127 nan 8.230 nan 0.000 0.433 344 G N -1.513 107.174 108.800 -0.188 0.000 2.788 344 G HA2 -0.199 3.754 3.960 -0.012 0.000 0.686 344 G HA3 -0.199 3.754 3.960 -0.012 0.000 0.686 344 G C -0.048 174.717 174.900 -0.226 0.000 1.147 344 G CA -0.177 44.775 45.100 -0.246 0.000 0.755 344 G HN 0.387 nan 8.290 nan 0.000 0.634 345 H N 1.564 120.549 119.070 -0.142 0.000 2.422 345 H HA -0.182 4.367 4.556 -0.012 0.000 0.298 345 H C 2.684 177.912 175.328 -0.166 0.000 1.098 345 H CA 2.107 58.048 56.048 -0.179 0.000 1.315 345 H CB 0.149 29.802 29.762 -0.182 0.000 1.382 345 H HN 0.641 nan 8.280 nan 0.000 0.523 346 R N 0.980 121.471 120.500 -0.016 0.000 2.090 346 R HA 0.058 4.391 4.340 -0.012 0.000 0.228 346 R C 2.284 178.553 176.300 -0.052 0.000 1.110 346 R CA 1.188 57.266 56.100 -0.037 0.000 0.973 346 R CB -0.690 29.593 30.300 -0.030 0.000 0.869 346 R HN 0.216 nan 8.270 nan 0.000 0.440 347 A N 1.279 124.059 122.820 -0.066 0.000 1.969 347 A HA 0.058 4.371 4.320 -0.012 0.000 0.218 347 A C 2.248 179.779 177.584 -0.089 0.000 1.169 347 A CA 1.214 53.215 52.037 -0.060 0.000 0.635 347 A CB -0.509 18.458 19.000 -0.055 0.000 0.810 347 A HN 0.307 nan 8.150 nan 0.000 0.445 348 I N -0.629 119.835 120.570 -0.176 0.000 2.252 348 I HA -0.192 3.971 4.170 -0.012 0.000 0.245 348 I C 2.302 178.320 176.117 -0.166 0.000 1.102 348 I CA 0.995 62.099 61.300 -0.327 0.000 1.385 348 I CB -0.244 37.436 38.000 -0.534 0.000 1.064 348 I HN 0.141 nan 8.210 nan 0.000 0.414 349 V N 0.551 120.396 119.914 -0.115 0.000 2.407 349 V HA -0.317 3.796 4.120 -0.012 0.000 0.248 349 V C 2.453 178.517 176.094 -0.050 0.000 1.055 349 V CA 2.012 64.266 62.300 -0.076 0.000 1.049 349 V CB -0.639 31.140 31.823 -0.074 0.000 0.662 349 V HN 0.526 nan 8.190 nan 0.000 0.455 350 Q N 0.055 119.832 119.800 -0.037 0.000 2.079 350 Q HA -0.276 4.057 4.340 -0.012 0.000 0.200 350 Q C 2.268 178.262 176.000 -0.009 0.000 0.974 350 Q CA 1.881 57.673 55.803 -0.019 0.000 0.840 350 Q CB -0.054 28.679 28.738 -0.008 0.000 0.898 350 Q HN 0.475 nan 8.270 nan 0.000 0.430 351 K N 0.513 120.922 120.400 0.016 0.000 2.097 351 K HA -0.080 4.233 4.320 -0.012 0.000 0.205 351 K C 1.892 178.524 176.600 0.053 0.000 1.050 351 K CA 1.190 57.516 56.287 0.066 0.000 0.938 351 K CB -0.341 32.262 32.500 0.172 0.000 0.718 351 K HN 0.292 nan 8.250 nan 0.000 0.442 352 L N 0.358 121.605 121.223 0.039 0.000 2.046 352 L HA -0.150 4.183 4.340 -0.012 0.000 0.208 352 L C 2.524 179.324 176.870 -0.115 0.000 1.077 352 L CA 1.781 56.620 54.840 -0.000 0.000 0.747 352 L CB -0.446 41.615 42.059 0.004 0.000 0.896 352 L HN 0.383 nan 8.230 nan 0.000 0.432 353 E N 0.108 120.207 120.200 -0.168 0.000 2.110 353 E HA -0.236 4.107 4.350 -0.012 0.000 0.193 353 E C 1.980 178.464 176.600 -0.193 0.000 0.988 353 E CA 0.960 57.163 56.400 -0.329 0.000 0.804 353 E CB 0.140 29.719 29.700 -0.203 0.000 0.745 353 E HN 0.334 nan 8.360 nan 0.000 0.458 354 E N 0.357 120.513 120.200 -0.074 0.000 2.209 354 E HA -0.202 4.141 4.350 -0.012 0.000 0.196 354 E C 1.456 178.049 176.600 -0.013 0.000 0.993 354 E CA 1.058 57.446 56.400 -0.021 0.000 0.819 354 E CB -0.018 29.686 29.700 0.006 0.000 0.745 354 E HN 0.526 nan 8.360 nan 0.000 0.477 355 Q N -0.231 119.552 119.800 -0.028 0.000 2.246 355 Q HA 0.186 4.519 4.340 -0.012 0.000 0.202 355 Q C -0.346 175.670 176.000 0.027 0.000 0.883 355 Q CA -0.213 55.600 55.803 0.017 0.000 0.952 355 Q CB 0.424 29.177 28.738 0.025 0.000 1.078 355 Q HN 0.106 nan 8.270 nan 0.000 0.493 356 R N 0.328 120.778 120.500 -0.083 0.000 3.531 356 R HA -0.169 4.164 4.340 -0.012 0.000 0.280 356 R C -0.894 175.353 176.300 -0.089 0.000 1.130 356 R CA 0.514 56.561 56.100 -0.088 0.000 0.757 356 R CB -2.098 28.305 30.300 0.171 0.000 1.218 356 R HN 0.284 nan 8.270 nan 0.000 0.454 357 I N 1.022 121.433 120.570 -0.265 0.000 2.382 357 I HA 0.258 4.421 4.170 -0.012 0.000 0.286 357 I C -0.267 175.701 176.117 -0.249 0.000 1.002 357 I CA -0.787 60.495 61.300 -0.030 0.000 1.135 357 I CB 1.046 39.071 38.000 0.043 0.000 1.288 357 I HN -0.062 nan 8.210 nan 0.000 0.448 358 Y N 7.084 127.467 120.300 0.138 0.000 2.417 358 Y HA 0.581 5.126 4.550 -0.009 0.000 0.336 358 Y C -0.315 175.556 175.900 -0.048 0.000 0.961 358 Y CA -0.604 57.502 58.100 0.010 0.000 1.215 358 Y CB 0.916 39.334 38.460 -0.069 0.000 1.120 358 Y HN 0.378 nan 8.280 nan 0.000 0.499 359 L N 3.128 124.386 121.223 0.058 0.000 2.194 359 L HA 0.733 5.066 4.340 -0.012 0.000 0.248 359 L C -0.565 176.288 176.870 -0.028 0.000 1.071 359 L CA -1.253 53.593 54.840 0.011 0.000 0.901 359 L CB 1.958 44.018 42.059 0.001 0.000 1.497 359 L HN 0.614 nan 8.230 nan 0.000 0.442 360 R N -1.885 118.573 120.500 -0.071 0.000 2.774 360 R HA 0.795 5.128 4.340 -0.012 0.000 0.272 360 R C -1.431 174.779 176.300 -0.149 0.000 1.000 360 R CA -0.627 55.428 56.100 -0.076 0.000 0.906 360 R CB 1.429 31.706 30.300 -0.039 0.000 1.227 360 R HN 0.429 nan 8.270 nan 0.000 0.468 361 T N 2.180 116.657 114.554 -0.129 0.000 2.909 361 T HA 0.425 4.768 4.350 -0.012 0.000 0.289 361 T C -0.063 174.516 174.700 -0.202 0.000 1.005 361 T CA -0.416 61.581 62.100 -0.173 0.000 1.084 361 T CB 0.627 69.433 68.868 -0.104 0.000 0.975 361 T HN 0.280 nan 8.240 nan 0.000 0.509 362 I N 1.946 122.355 120.570 -0.269 0.000 2.433 362 I HA 0.381 4.544 4.170 -0.012 0.000 0.292 362 I C 1.088 177.052 176.117 -0.255 0.000 1.001 362 I CA -0.909 60.178 61.300 -0.355 0.000 1.119 362 I CB 1.217 38.950 38.000 -0.444 0.000 1.289 362 I HN 0.778 nan 8.210 nan 0.000 0.438 363 A N 4.260 126.941 122.820 -0.232 0.000 1.930 363 A HA -0.029 4.284 4.320 -0.012 0.000 0.215 363 A C 0.458 177.969 177.584 -0.123 0.000 1.176 363 A CA 1.162 53.121 52.037 -0.129 0.000 0.632 363 A CB -0.102 18.858 19.000 -0.068 0.000 0.819 363 A HN 0.711 nan 8.150 nan 0.000 0.445 364 D N -0.861 119.441 120.400 -0.165 0.000 2.616 364 D HA 0.381 5.014 4.640 -0.012 0.000 0.238 364 D C -2.985 173.216 176.300 -0.166 0.000 1.354 364 D CA -1.522 52.401 54.000 -0.130 0.000 0.970 364 D CB 1.966 42.716 40.800 -0.085 0.000 1.369 364 D HN 0.048 nan 8.370 nan 0.000 0.585 365 P HA 0.172 nan 4.420 nan 0.000 0.274 365 P C -0.287 176.936 177.300 -0.128 0.000 1.237 365 P CA -0.426 62.607 63.100 -0.112 0.000 0.793 365 P CB 0.735 32.382 31.700 -0.087 0.000 0.977 366 D N 1.153 121.509 120.400 -0.073 0.000 2.346 366 D HA 0.133 4.766 4.640 -0.012 0.000 0.267 366 D C -0.161 176.114 176.300 -0.042 0.000 1.320 366 D CA 0.051 54.034 54.000 -0.029 0.000 0.951 366 D CB -0.881 39.938 40.800 0.032 0.000 1.079 366 D HN 0.479 nan 8.370 nan 0.000 0.509 367 C N 2.285 121.442 119.300 -0.239 0.000 3.293 367 C HA 0.705 5.158 4.460 -0.012 0.000 0.362 367 C C -0.501 174.075 174.990 -0.689 0.000 1.539 367 C CA -1.106 57.570 59.018 -0.571 0.000 1.201 367 C CB 0.396 27.895 27.740 -0.402 0.000 1.770 367 C HN 0.449 nan 8.230 nan 0.000 0.440 368 I N 1.309 121.321 120.570 -0.930 0.000 2.530 368 I HA 0.628 4.790 4.170 -0.012 0.000 0.297 368 I C -0.081 175.535 176.117 -0.835 0.000 1.011 368 I CA -0.444 60.332 61.300 -0.874 0.000 1.107 368 I CB 1.650 39.007 38.000 -1.072 0.000 1.285 368 I HN 0.743 nan 8.210 nan 0.000 0.436 369 R N 4.219 124.442 120.500 -0.461 0.000 2.599 369 R HA 0.824 5.157 4.340 -0.012 0.000 0.295 369 R C -1.501 174.765 176.300 -0.057 0.000 0.963 369 R CA -0.496 55.465 56.100 -0.232 0.000 0.883 369 R CB 2.008 32.212 30.300 -0.161 0.000 1.171 369 R HN 0.775 nan 8.270 nan 0.000 0.450 370 A N 3.253 126.127 122.820 0.091 0.000 2.350 370 A HA 0.606 4.919 4.320 -0.012 0.000 0.324 370 A C -1.059 176.678 177.584 0.255 0.000 1.118 370 A CA -0.643 51.484 52.037 0.150 0.000 0.783 370 A CB 1.135 20.172 19.000 0.063 0.000 1.236 370 A HN 0.810 nan 8.150 nan 0.000 0.457 371 C N 1.338 120.856 119.300 0.364 0.000 2.345 371 C HA 0.605 5.058 4.460 -0.012 0.000 0.323 371 C C 0.018 175.386 174.990 0.631 0.000 1.276 371 C CA -0.785 58.509 59.018 0.461 0.000 1.543 371 C CB -0.280 27.634 27.740 0.291 0.000 2.211 371 C HN 0.802 nan 8.230 nan 0.000 0.493 372 C N 2.672 122.299 119.300 0.545 0.000 2.303 372 C HA 0.544 4.997 4.460 -0.012 0.000 0.326 372 C C 0.293 175.439 174.990 0.260 0.000 1.285 372 C CA -0.260 59.015 59.018 0.428 0.000 1.675 372 C CB -0.745 27.216 27.740 0.367 0.000 2.289 372 C HN 0.991 nan 8.230 nan 0.000 0.512 373 H N 0.123 119.048 119.070 -0.241 0.000 2.630 373 H HA 0.322 4.871 4.556 -0.012 0.000 0.343 373 H C 0.631 175.789 175.328 -0.285 0.000 1.232 373 H CA -0.752 55.053 56.048 -0.404 0.000 1.294 373 H CB 0.995 29.930 29.762 -1.377 0.000 1.746 373 H HN 0.766 nan 8.280 nan 0.000 0.593 374 Y N 0.626 120.948 120.300 0.036 0.000 2.497 374 Y HA -0.043 4.500 4.550 -0.011 0.000 0.292 374 Y C 1.507 177.304 175.900 -0.171 0.000 1.137 374 Y CA 0.964 59.014 58.100 -0.083 0.000 1.285 374 Y CB -0.614 37.803 38.460 -0.071 0.000 0.991 374 Y HN 0.462 nan 8.280 nan 0.000 0.556 375 I N -1.835 118.280 120.570 -0.759 0.000 3.728 375 I HA 0.168 4.331 4.170 -0.012 0.000 0.307 375 I C 0.302 176.257 176.117 -0.269 0.000 1.276 375 I CA -0.108 60.868 61.300 -0.539 0.000 1.285 375 I CB -0.606 36.887 38.000 -0.845 0.000 1.038 375 I HN -0.043 nan 8.210 nan 0.000 0.445 376 T N 3.331 117.755 114.554 -0.216 0.000 2.926 376 T HA 0.158 4.501 4.350 -0.012 0.000 0.307 376 T C -0.107 174.576 174.700 -0.028 0.000 1.059 376 T CA 0.060 62.117 62.100 -0.071 0.000 1.122 376 T CB 0.670 69.547 68.868 0.015 0.000 0.972 376 T HN 0.536 nan 8.240 nan 0.000 0.545 377 D N 0.748 121.146 120.400 -0.002 0.000 2.450 377 D HA 0.281 4.914 4.640 -0.012 0.000 0.238 377 D C 0.758 177.062 176.300 0.008 0.000 1.020 377 D CA -0.924 53.069 54.000 -0.012 0.000 1.010 377 D CB 0.733 41.525 40.800 -0.014 0.000 1.342 377 D HN 0.415 nan 8.370 nan 0.000 0.530 378 E N -0.514 119.636 120.200 -0.082 0.000 2.153 378 E HA -0.206 4.137 4.350 -0.012 0.000 0.194 378 E C 1.399 178.037 176.600 0.064 0.000 0.988 378 E CA 0.980 57.305 56.400 -0.125 0.000 0.811 378 E CB 0.168 29.678 29.700 -0.317 0.000 0.746 378 E HN 0.650 nan 8.360 nan 0.000 0.466 379 E N 0.860 121.099 120.200 0.065 0.000 2.077 379 E HA -0.235 4.108 4.350 -0.012 0.000 0.193 379 E C 1.732 178.444 176.600 0.186 0.000 0.989 379 E CA 1.087 57.551 56.400 0.107 0.000 0.800 379 E CB 0.128 29.865 29.700 0.063 0.000 0.746 379 E HN 0.270 nan 8.360 nan 0.000 0.452 380 E N 0.334 120.648 120.200 0.190 0.000 2.077 380 E HA -0.192 4.151 4.350 -0.012 0.000 0.193 380 E C 2.222 179.124 176.600 0.503 0.000 0.989 380 E CA 1.255 57.832 56.400 0.294 0.000 0.800 380 E CB -0.095 29.686 29.700 0.135 0.000 0.746 380 E HN 0.377 nan 8.360 nan 0.000 0.452 381 I N 1.548 122.405 120.570 0.479 0.000 2.226 381 I HA -0.255 3.908 4.170 -0.012 0.000 0.245 381 I C 1.981 178.283 176.117 0.308 0.000 1.100 381 I CA 0.727 62.309 61.300 0.470 0.000 1.374 381 I CB -0.272 38.015 38.000 0.478 0.000 1.057 381 I HN 0.099 nan 8.210 nan 0.000 0.413 382 N N -0.052 118.831 118.700 0.304 0.000 2.244 382 N HA -0.226 4.507 4.740 -0.012 0.000 0.183 382 N C 1.842 177.473 175.510 0.203 0.000 1.016 382 N CA 1.240 54.426 53.050 0.226 0.000 0.866 382 N CB -0.482 38.135 38.487 0.216 0.000 0.980 382 N HN 0.424 nan 8.380 nan 0.000 0.430 383 H N 0.701 119.859 119.070 0.146 0.000 2.389 383 H HA 0.013 4.561 4.556 -0.012 0.000 0.299 383 H C 1.923 177.317 175.328 0.111 0.000 1.081 383 H CA 0.913 57.033 56.048 0.121 0.000 1.345 383 H CB -0.279 29.569 29.762 0.143 0.000 1.393 383 H HN 0.101 nan 8.280 nan 0.000 0.520 384 L N -0.019 121.253 121.223 0.081 0.000 2.027 384 L HA -0.065 4.268 4.340 -0.012 0.000 0.206 384 L C 2.059 178.866 176.870 -0.104 0.000 1.074 384 L CA 1.484 56.292 54.840 -0.053 0.000 0.745 384 L CB -0.781 41.205 42.059 -0.122 0.000 0.898 384 L HN 0.356 nan 8.230 nan 0.000 0.433 385 L N -0.320 120.859 121.223 -0.073 0.000 2.079 385 L HA -0.205 4.128 4.340 -0.012 0.000 0.210 385 L C 2.706 179.526 176.870 -0.083 0.000 1.081 385 L CA 1.206 55.986 54.840 -0.100 0.000 0.752 385 L CB -1.013 40.998 42.059 -0.079 0.000 0.896 385 L HN 0.431 nan 8.230 nan 0.000 0.433 386 A N -0.072 122.713 122.820 -0.058 0.000 1.902 386 A HA -0.177 4.136 4.320 -0.012 0.000 0.217 386 A C 2.314 179.832 177.584 -0.110 0.000 1.181 386 A CA 1.330 53.331 52.037 -0.060 0.000 0.623 386 A CB -0.320 18.678 19.000 -0.004 0.000 0.818 386 A HN 0.257 nan 8.150 nan 0.000 0.443 387 R N -0.256 120.149 120.500 -0.157 0.000 2.115 387 R HA 0.122 4.455 4.340 -0.012 0.000 0.226 387 R C 1.943 178.175 176.300 -0.114 0.000 1.100 387 R CA 0.723 56.724 56.100 -0.165 0.000 0.980 387 R CB -1.182 29.009 30.300 -0.182 0.000 0.875 387 R HN 0.573 nan 8.270 nan 0.000 0.445 388 L N 0.461 121.673 121.223 -0.018 0.000 2.141 388 L HA -0.037 4.295 4.340 -0.012 0.000 0.209 388 L C 2.302 179.202 176.870 0.050 0.000 1.094 388 L CA 1.050 55.971 54.840 0.135 0.000 0.763 388 L CB -0.564 41.510 42.059 0.026 0.000 0.908 388 L HN 0.120 nan 8.230 nan 0.000 0.437 389 A N -0.540 122.239 122.820 -0.067 0.000 2.131 389 A HA -0.238 4.075 4.320 -0.012 0.000 0.220 389 A C 1.813 179.304 177.584 -0.155 0.000 1.158 389 A CA 1.693 53.681 52.037 -0.083 0.000 0.665 389 A CB -0.435 18.515 19.000 -0.084 0.000 0.795 389 A HN 0.375 nan 8.150 nan 0.000 0.460 390 D N -1.164 119.046 120.400 -0.318 0.000 2.312 390 D HA 0.037 4.670 4.640 -0.012 0.000 0.211 390 D C -0.082 175.892 176.300 -0.542 0.000 0.964 390 D CA 0.554 54.260 54.000 -0.491 0.000 0.877 390 D CB -0.010 40.378 40.800 -0.686 0.000 0.924 390 D HN 0.490 nan 8.370 nan 0.000 0.515 391 F N -0.073 119.821 119.950 -0.093 0.000 2.403 391 F HA 0.573 5.096 4.527 -0.006 0.000 0.326 391 F C 1.240 176.910 175.800 -0.217 0.000 1.081 391 F CA -0.475 57.460 58.000 -0.108 0.000 1.041 391 F CB 2.028 41.000 39.000 -0.047 0.000 1.234 391 F HN -0.208 nan 8.300 nan 0.000 0.503 392 G N 0.000 108.763 108.800 -0.061 0.000 5.446 392 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 392 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 392 G CA 0.000 44.858 45.100 -0.404 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925