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 1hvq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGIAIYWGQN GNEGTLTQTc STRKYSYVNI AFLNKFGNGQ TPQINLAGHc DATA SEQUENCE NPAAGGcTIV SNGIRScQIQ GIKVMLSLGG GIGSYTLASQ ADAKNVADYL DATA SEQUENCE WNNFLGGKSS SRPLGDAVLD GIDFDIEHGS TLYWDDLARY LSAYSKQGKK DATA SEQUENCE VYLTAAPQcP FPDRYLGTAL NTGLFDYVWV QFYNNPPcQY SSGNINNIIN DATA SEQUENCE SWNRWTTSIN AGKIFLGLPA APEAAGSGYV PPDVLISRIL PEIKKSPKYG DATA SEQUENCE GVMLWSKFYD DKNGYSSSIL DSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.934 174.900 0.056 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 G N -1.276 107.581 108.800 0.094 0.000 2.818 2 G HA2 0.630 4.588 3.960 -0.004 0.000 0.286 2 G HA3 0.630 4.588 3.960 -0.004 0.000 0.286 2 G C -1.352 173.737 174.900 0.314 0.000 1.364 2 G CA -0.808 44.403 45.100 0.183 0.000 0.938 2 G HN 0.630 nan 8.290 nan 0.000 0.490 3 I N 1.194 121.941 120.570 0.294 0.000 2.354 3 I HA 0.504 4.671 4.170 -0.004 0.000 0.292 3 I C 0.572 176.880 176.117 0.319 0.000 0.989 3 I CA -0.634 60.862 61.300 0.327 0.000 1.188 3 I CB 1.776 39.950 38.000 0.289 0.000 1.342 3 I HN 0.529 nan 8.210 nan 0.000 0.457 4 A N 7.148 130.063 122.820 0.157 0.000 2.310 4 A HA 0.772 5.090 4.320 -0.004 0.000 0.299 4 A C -0.807 176.586 177.584 -0.318 0.000 1.147 4 A CA -0.310 51.579 52.037 -0.247 0.000 0.818 4 A CB 0.943 19.272 19.000 -1.118 0.000 1.096 4 A HN 0.650 nan 8.150 nan 0.000 0.495 5 I N 0.580 120.882 120.570 -0.447 0.000 2.769 5 I HA 0.558 4.726 4.170 -0.004 0.000 0.298 5 I C -1.693 174.133 176.117 -0.485 0.000 1.128 5 I CA -0.548 60.479 61.300 -0.455 0.000 1.031 5 I CB 1.689 39.161 38.000 -0.880 0.000 1.235 5 I HN 0.599 nan 8.210 nan 0.000 0.423 6 Y N 5.424 125.540 120.300 -0.307 0.000 2.326 6 Y HA 0.439 4.987 4.550 -0.004 0.000 0.337 6 Y C -0.927 174.805 175.900 -0.281 0.000 1.023 6 Y CA 0.273 58.220 58.100 -0.256 0.000 1.143 6 Y CB 1.327 39.676 38.460 -0.186 0.000 1.183 6 Y HN 0.651 nan 8.280 nan 0.000 0.485 7 W N 2.914 124.056 121.300 -0.262 0.000 2.844 7 W HA 0.613 5.271 4.660 -0.003 0.000 0.340 7 W C 0.219 176.609 176.519 -0.215 0.000 1.093 7 W CA -0.340 56.851 57.345 -0.256 0.000 1.212 7 W CB 1.992 31.290 29.460 -0.270 0.000 1.422 7 W HN 0.639 nan 8.180 nan 0.000 0.515 8 G N 2.375 110.503 108.800 -1.120 0.000 2.318 8 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.172 8 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.172 8 G C 0.451 175.066 174.900 -0.474 0.000 1.002 8 G CA -0.043 44.367 45.100 -1.150 0.000 0.697 8 G HN 0.419 nan 8.290 nan 0.000 0.483 9 Q N 0.424 120.021 119.800 -0.339 0.000 2.198 9 Q HA 0.243 4.581 4.340 -0.004 0.000 0.209 9 Q C -0.009 175.871 176.000 -0.199 0.000 0.848 9 Q CA 0.015 55.734 55.803 -0.140 0.000 0.974 9 Q CB 0.652 29.435 28.738 0.075 0.000 1.115 9 Q HN 0.514 nan 8.270 nan 0.000 0.494 10 N N -0.826 117.685 118.700 -0.315 0.000 2.478 10 N HA 0.140 4.878 4.740 -0.004 0.000 0.291 10 N C 0.456 175.670 175.510 -0.493 0.000 1.090 10 N CA 0.050 52.831 53.050 -0.448 0.000 0.911 10 N CB 1.653 39.703 38.487 -0.728 0.000 1.546 10 N HN 0.063 nan 8.380 nan 0.000 0.500 11 G N 1.997 110.464 108.800 -0.555 0.000 2.470 11 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.220 11 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.220 11 G C 0.808 175.455 174.900 -0.421 0.000 1.121 11 G CA 0.421 45.094 45.100 -0.712 0.000 0.766 11 G HN 0.659 nan 8.290 nan 0.000 0.553 12 N N 0.962 119.526 118.700 -0.227 0.000 2.313 12 N HA 0.011 4.749 4.740 -0.004 0.000 0.207 12 N C 1.494 177.098 175.510 0.157 0.000 1.141 12 N CA 0.466 53.511 53.050 -0.009 0.000 0.830 12 N CB 0.294 38.826 38.487 0.075 0.000 1.008 12 N HN 0.749 nan 8.380 nan 0.000 0.481 13 E N 0.421 120.719 120.200 0.163 0.000 2.479 13 E HA 0.220 4.567 4.350 -0.004 0.000 0.193 13 E C 0.490 177.265 176.600 0.291 0.000 1.049 13 E CA -0.147 56.410 56.400 0.261 0.000 0.870 13 E CB 0.187 30.027 29.700 0.234 0.000 0.944 13 E HN 0.058 nan 8.360 nan 0.000 0.492 14 G N 1.323 110.311 108.800 0.313 0.000 2.663 14 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.686 14 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.686 14 G C 0.022 175.211 174.900 0.480 0.000 1.246 14 G CA -0.440 44.840 45.100 0.300 0.000 0.795 14 G HN 0.389 nan 8.290 nan 0.000 0.627 15 T N -0.898 113.824 114.554 0.279 0.000 2.766 15 T HA 0.459 4.806 4.350 -0.004 0.000 0.295 15 T C 1.740 176.347 174.700 -0.154 0.000 1.024 15 T CA 0.459 62.672 62.100 0.187 0.000 1.018 15 T CB 1.162 70.076 68.868 0.077 0.000 1.002 15 T HN 1.586 nan 8.240 nan 0.000 0.532 16 L N 1.017 121.899 121.223 -0.569 0.000 2.056 16 L HA 0.047 4.384 4.340 -0.004 0.000 0.207 16 L C 2.735 179.317 176.870 -0.480 0.000 1.078 16 L CA 2.055 56.279 54.840 -1.025 0.000 0.749 16 L CB -1.561 39.816 42.059 -1.137 0.000 0.901 16 L HN 0.973 nan 8.230 nan 0.000 0.433 17 T N -0.638 113.749 114.554 -0.278 0.000 2.720 17 T HA -0.242 4.105 4.350 -0.004 0.000 0.268 17 T C 1.809 176.438 174.700 -0.119 0.000 1.037 17 T CA 1.850 63.851 62.100 -0.164 0.000 1.144 17 T CB -0.179 68.628 68.868 -0.101 0.000 0.864 17 T HN 0.477 nan 8.240 nan 0.000 0.444 18 Q N 0.314 120.064 119.800 -0.083 0.000 2.050 18 Q HA -0.094 4.243 4.340 -0.004 0.000 0.202 18 Q C 2.700 178.685 176.000 -0.024 0.000 0.980 18 Q CA 1.637 57.422 55.803 -0.030 0.000 0.840 18 Q CB -0.470 28.281 28.738 0.023 0.000 0.898 18 Q HN 0.446 nan 8.270 nan 0.000 0.424 19 T N 0.478 114.998 114.554 -0.056 0.000 2.635 19 T HA -0.230 4.117 4.350 -0.004 0.000 0.267 19 T C 2.053 176.775 174.700 0.038 0.000 1.040 19 T CA 1.450 63.553 62.100 0.004 0.000 1.156 19 T CB -0.579 68.161 68.868 -0.213 0.000 0.863 19 T HN 0.396 nan 8.240 nan 0.000 0.430 20 c N 1.495 120.049 118.600 -0.077 0.000 2.425 20 c HA -0.026 4.542 4.570 -0.004 0.000 0.277 20 c C 3.097 177.154 174.090 -0.054 0.000 1.280 20 c CA 0.724 57.021 56.329 -0.055 0.000 1.744 20 c CB -1.254 41.187 42.510 -0.116 0.000 1.989 20 c HN 0.519 nan 8.230 nan 0.000 0.491 21 S N -0.220 115.444 115.700 -0.060 0.000 2.555 21 S HA -0.118 4.350 4.470 -0.004 0.000 0.230 21 S C 1.751 176.311 174.600 -0.066 0.000 0.978 21 S CA 0.927 59.091 58.200 -0.060 0.000 0.934 21 S CB -0.386 62.783 63.200 -0.051 0.000 0.766 21 S HN 0.694 nan 8.310 nan 0.000 0.533 22 T N 1.568 116.080 114.554 -0.071 0.000 2.833 22 T HA -0.046 4.302 4.350 -0.004 0.000 0.269 22 T C 0.782 175.378 174.700 -0.174 0.000 1.054 22 T CA 0.746 62.774 62.100 -0.120 0.000 1.135 22 T CB -0.143 68.653 68.868 -0.120 0.000 0.869 22 T HN 0.451 nan 8.240 nan 0.000 0.466 23 R N -0.950 119.446 120.500 -0.173 0.000 3.878 23 R HA -0.188 4.149 4.340 -0.004 0.000 0.330 23 R C 0.920 177.076 176.300 -0.240 0.000 1.186 23 R CA 0.961 56.961 56.100 -0.166 0.000 0.885 23 R CB -1.335 28.894 30.300 -0.118 0.000 1.377 23 R HN 0.281 nan 8.270 nan 0.000 0.523 24 K N -0.548 119.585 120.400 -0.444 0.000 2.334 24 K HA 0.143 4.461 4.320 -0.004 0.000 0.195 24 K C -0.169 176.138 176.600 -0.488 0.000 1.045 24 K CA 0.816 56.770 56.287 -0.555 0.000 1.004 24 K CB 0.378 32.364 32.500 -0.857 0.000 0.837 24 K HN 0.128 nan 8.250 nan 0.000 0.510 25 Y N -1.012 119.246 120.300 -0.069 0.000 2.446 25 Y HA 0.312 4.859 4.550 -0.004 0.000 0.338 25 Y C 0.987 176.789 175.900 -0.163 0.000 1.055 25 Y CA -1.191 56.857 58.100 -0.088 0.000 1.101 25 Y CB 2.127 40.527 38.460 -0.100 0.000 1.221 25 Y HN -0.239 nan 8.280 nan 0.000 0.460 26 S N -0.077 115.575 115.700 -0.081 0.000 2.520 26 S HA 0.237 4.705 4.470 -0.004 0.000 0.219 26 S C -0.995 173.130 174.600 -0.792 0.000 1.028 26 S CA 0.029 57.959 58.200 -0.449 0.000 0.921 26 S CB 0.112 62.969 63.200 -0.573 0.000 0.844 26 S HN 0.535 nan 8.310 nan 0.000 0.495 27 Y N 0.391 120.634 120.300 -0.095 0.000 2.433 27 Y HA 0.608 5.156 4.550 -0.003 0.000 0.337 27 Y C -0.704 175.026 175.900 -0.284 0.000 1.026 27 Y CA -1.065 56.916 58.100 -0.199 0.000 1.037 27 Y CB 1.421 39.701 38.460 -0.300 0.000 1.245 27 Y HN -0.255 nan 8.280 nan 0.000 0.443 28 V N 3.683 123.514 119.914 -0.138 0.000 2.531 28 V HA 0.416 4.533 4.120 -0.004 0.000 0.301 28 V C -0.863 175.093 176.094 -0.230 0.000 1.034 28 V CA -1.055 61.098 62.300 -0.245 0.000 0.865 28 V CB 1.760 33.442 31.823 -0.234 0.000 0.995 28 V HN 0.721 nan 8.190 nan 0.000 0.424 29 N N 4.814 123.278 118.700 -0.393 0.000 2.424 29 N HA 0.517 5.254 4.740 -0.004 0.000 0.271 29 N C -0.631 174.765 175.510 -0.191 0.000 0.985 29 N CA -0.323 52.507 53.050 -0.367 0.000 0.921 29 N CB 2.366 40.319 38.487 -0.891 0.000 1.149 29 N HN 0.557 nan 8.380 nan 0.000 0.492 30 I N 1.591 122.137 120.570 -0.040 0.000 2.352 30 I HA 0.192 4.360 4.170 -0.004 0.000 0.290 30 I C 0.500 176.583 176.117 -0.056 0.000 1.036 30 I CA -0.523 60.816 61.300 0.066 0.000 1.336 30 I CB 0.822 38.888 38.000 0.111 0.000 1.407 30 I HN 0.378 nan 8.210 nan 0.000 0.497 31 A N 7.642 130.347 122.820 -0.191 0.000 2.280 31 A HA 0.698 5.016 4.320 -0.004 0.000 0.320 31 A C -0.697 176.641 177.584 -0.410 0.000 1.366 31 A CA -0.295 51.345 52.037 -0.663 0.000 0.938 31 A CB -0.250 18.198 19.000 -0.921 0.000 1.157 31 A HN 0.566 nan 8.150 nan 0.000 0.536 32 F N -0.332 119.688 119.950 0.117 0.000 2.153 32 F HA -0.128 4.397 4.527 -0.003 0.000 0.517 32 F C -0.525 175.317 175.800 0.070 0.000 1.285 32 F CA -0.304 57.742 58.000 0.077 0.000 1.659 32 F CB -0.986 38.058 39.000 0.074 0.000 2.655 32 F HN 0.572 nan 8.300 nan 0.000 0.724 33 L N 4.983 126.374 121.223 0.281 0.000 2.288 33 L HA 0.454 4.792 4.340 -0.004 0.000 0.283 33 L C 0.882 177.931 176.870 0.298 0.000 1.072 33 L CA 0.293 55.274 54.840 0.235 0.000 0.862 33 L CB 0.494 42.622 42.059 0.115 0.000 1.245 33 L HN 0.574 nan 8.230 nan 0.000 0.432 34 N N 2.518 121.365 118.700 0.244 0.000 2.236 34 N HA 0.077 4.815 4.740 -0.004 0.000 0.196 34 N C 0.093 175.698 175.510 0.157 0.000 1.114 34 N CA -0.330 52.805 53.050 0.142 0.000 0.859 34 N CB 0.364 38.929 38.487 0.130 0.000 0.982 34 N HN 0.374 nan 8.380 nan 0.000 0.493 35 K N 0.887 121.386 120.400 0.166 0.000 2.507 35 K HA 0.306 4.624 4.320 -0.004 0.000 0.252 35 K C -1.838 174.852 176.600 0.151 0.000 0.943 35 K CA -0.644 55.689 56.287 0.075 0.000 0.808 35 K CB 1.001 33.551 32.500 0.083 0.000 1.142 35 K HN 0.188 nan 8.250 nan 0.000 0.426 36 F N -0.203 119.806 119.950 0.097 0.000 2.878 36 F HA 0.579 5.104 4.527 -0.004 0.000 0.322 36 F C -0.440 175.402 175.800 0.070 0.000 1.154 36 F CA -0.278 57.741 58.000 0.032 0.000 0.896 36 F CB 0.429 39.442 39.000 0.021 0.000 1.313 36 F HN 0.709 nan 8.300 nan 0.000 0.451 37 G N 1.868 110.825 108.800 0.261 0.000 2.705 37 G HA2 0.297 4.255 3.960 -0.004 0.000 0.686 37 G HA3 0.297 4.255 3.960 -0.004 0.000 0.686 37 G C -0.369 174.561 174.900 0.051 0.000 1.285 37 G CA 0.041 45.236 45.100 0.159 0.000 0.800 37 G HN 2.460 nan 8.290 nan 0.000 0.611 38 N N -0.825 117.892 118.700 0.030 0.000 2.776 38 N HA 0.108 4.846 4.740 -0.004 0.000 0.249 38 N C 1.928 177.442 175.510 0.006 0.000 1.111 38 N CA 3.144 56.198 53.050 0.007 0.000 0.711 38 N CB -1.053 37.433 38.487 -0.001 0.000 1.065 38 N HN 2.754 nan 8.380 nan 0.000 0.556 39 G N -1.590 107.217 108.800 0.012 0.000 2.184 39 G HA2 -0.374 3.583 3.960 -0.004 0.000 0.264 39 G HA3 -0.374 3.583 3.960 -0.004 0.000 0.264 39 G C 0.006 174.912 174.900 0.010 0.000 0.975 39 G CA 0.700 45.806 45.100 0.010 0.000 0.642 39 G HN 0.683 nan 8.290 nan 0.000 0.536 40 Q N 0.680 120.487 119.800 0.012 0.000 2.392 40 Q HA 0.430 4.767 4.340 -0.004 0.000 0.262 40 Q C 0.290 176.292 176.000 0.003 0.000 1.003 40 Q CA 0.508 56.318 55.803 0.011 0.000 0.888 40 Q CB 0.520 29.266 28.738 0.013 0.000 1.260 40 Q HN 0.196 nan 8.270 nan 0.000 0.435 41 T N 4.001 118.557 114.554 0.003 0.000 2.851 41 T HA 0.201 4.549 4.350 -0.004 0.000 0.298 41 T C -2.248 172.438 174.700 -0.024 0.000 0.977 41 T CA -1.154 60.937 62.100 -0.014 0.000 1.126 41 T CB 0.461 69.341 68.868 0.021 0.000 0.916 41 T HN 0.324 nan 8.240 nan 0.000 0.529 42 P HA 0.234 nan 4.420 nan 0.000 0.271 42 P C -0.610 176.737 177.300 0.077 0.000 1.216 42 P CA -0.250 62.803 63.100 -0.078 0.000 0.776 42 P CB 0.531 31.921 31.700 -0.517 0.000 0.881 43 Q N 1.856 121.748 119.800 0.154 0.000 2.359 43 Q HA 0.502 4.839 4.340 -0.004 0.000 0.274 43 Q C -1.325 174.802 176.000 0.212 0.000 1.074 43 Q CA -0.861 55.047 55.803 0.175 0.000 0.810 43 Q CB 2.023 30.837 28.738 0.128 0.000 1.342 43 Q HN 0.339 nan 8.270 nan 0.000 0.427 44 I N 2.933 123.638 120.570 0.225 0.000 2.428 44 I HA 0.334 4.501 4.170 -0.004 0.000 0.296 44 I C -0.917 175.304 176.117 0.173 0.000 0.985 44 I CA -0.118 61.312 61.300 0.217 0.000 1.260 44 I CB 1.487 39.645 38.000 0.264 0.000 1.389 44 I HN 0.717 nan 8.210 nan 0.000 0.484 45 N N 7.974 126.775 118.700 0.168 0.000 2.448 45 N HA 0.295 5.033 4.740 -0.004 0.000 0.279 45 N C -1.266 174.307 175.510 0.104 0.000 1.025 45 N CA -0.364 52.768 53.050 0.136 0.000 0.898 45 N CB 1.336 39.915 38.487 0.154 0.000 1.303 45 N HN 0.588 nan 8.380 nan 0.000 0.495 46 L N 3.574 124.837 121.223 0.066 0.000 3.168 46 L HA 0.350 4.688 4.340 -0.004 0.000 0.277 46 L C 1.167 178.042 176.870 0.007 0.000 1.308 46 L CA -0.183 54.662 54.840 0.008 0.000 0.976 46 L CB -0.146 41.913 42.059 0.000 0.000 1.383 46 L HN 0.772 nan 8.230 nan 0.000 0.572 47 A N 0.930 123.747 122.820 -0.005 0.000 5.395 47 A HA -0.319 3.999 4.320 -0.004 0.000 0.324 47 A C 1.485 179.019 177.584 -0.082 0.000 1.813 47 A CA 1.365 53.368 52.037 -0.056 0.000 0.714 47 A CB -1.672 17.253 19.000 -0.126 0.000 1.374 47 A HN 0.592 nan 8.150 nan 0.000 0.390 48 G N -2.619 106.074 108.800 -0.178 0.000 2.985 48 G HA2 0.270 4.228 3.960 -0.004 0.000 0.209 48 G HA3 0.270 4.228 3.960 -0.004 0.000 0.209 48 G C 0.953 175.745 174.900 -0.180 0.000 1.165 48 G CA 1.139 46.139 45.100 -0.168 0.000 0.776 48 G HN 0.767 nan 8.290 nan 0.000 0.541 49 H N 0.045 119.065 119.070 -0.083 0.000 2.321 49 H HA -0.009 4.545 4.556 -0.004 0.000 0.300 49 H C 1.281 176.619 175.328 0.018 0.000 1.087 49 H CA 1.509 57.537 56.048 -0.033 0.000 1.319 49 H CB -0.024 29.699 29.762 -0.066 0.000 1.379 49 H HN 0.524 nan 8.280 nan 0.000 0.501 50 c N -1.012 117.664 118.600 0.126 0.000 3.292 50 c HA 0.418 4.986 4.570 -0.004 0.000 0.338 50 c C -0.695 173.440 174.090 0.075 0.000 1.323 50 c CA -1.467 54.921 56.329 0.099 0.000 1.232 50 c CB 1.640 44.225 42.510 0.126 0.000 1.517 50 c HN 0.375 nan 8.230 nan 0.000 0.470 51 N N 1.909 120.646 118.700 0.062 0.000 2.424 51 N HA 0.504 5.242 4.740 -0.004 0.000 0.271 51 N C -1.440 174.111 175.510 0.068 0.000 0.985 51 N CA -2.005 51.080 53.050 0.058 0.000 0.921 51 N CB 2.028 40.541 38.487 0.043 0.000 1.149 51 N HN 0.640 nan 8.380 nan 0.000 0.492 52 P HA -0.019 nan 4.420 nan 0.000 0.230 52 P C 0.083 177.426 177.300 0.072 0.000 1.158 52 P CA 0.291 63.445 63.100 0.090 0.000 0.769 52 P CB 0.076 31.847 31.700 0.119 0.000 0.807 53 A N 0.772 123.628 122.820 0.060 0.000 2.498 53 A HA 0.380 4.697 4.320 -0.004 0.000 0.239 53 A C 1.301 178.908 177.584 0.039 0.000 1.068 53 A CA 0.529 52.595 52.037 0.048 0.000 0.766 53 A CB -0.837 18.187 19.000 0.041 0.000 1.003 53 A HN 0.313 nan 8.150 nan 0.000 0.497 54 A N 1.368 124.207 122.820 0.032 0.000 2.799 54 A HA 0.206 4.524 4.320 -0.004 0.000 0.287 54 A C 1.946 179.543 177.584 0.021 0.000 1.484 54 A CA 1.554 53.605 52.037 0.023 0.000 0.813 54 A CB -1.852 17.160 19.000 0.020 0.000 1.009 54 A HN 3.147 nan 8.150 nan 0.000 0.545 55 G N -2.900 105.916 108.800 0.026 0.000 2.225 55 G HA2 0.064 4.021 3.960 -0.004 0.000 0.264 55 G HA3 0.064 4.021 3.960 -0.004 0.000 0.264 55 G C 1.720 176.639 174.900 0.033 0.000 1.060 55 G CA 1.056 46.170 45.100 0.023 0.000 0.833 55 G HN 2.213 nan 8.290 nan 0.000 0.498 56 G N -0.906 107.920 108.800 0.043 0.000 2.422 56 G HA2 -0.068 3.890 3.960 -0.004 0.000 0.218 56 G HA3 -0.068 3.890 3.960 -0.004 0.000 0.218 56 G C 1.687 176.625 174.900 0.064 0.000 1.140 56 G CA 1.738 46.868 45.100 0.050 0.000 0.775 56 G HN 0.826 nan 8.290 nan 0.000 0.545 57 c N 0.709 119.356 118.600 0.077 0.000 2.613 57 c HA 0.257 4.824 4.570 -0.004 0.000 0.273 57 c C 2.688 176.827 174.090 0.082 0.000 1.304 57 c CA 0.298 56.686 56.329 0.099 0.000 1.702 57 c CB -1.029 41.556 42.510 0.125 0.000 1.792 57 c HN 0.372 nan 8.230 nan 0.000 0.588 58 T N 1.097 115.682 114.554 0.052 0.000 3.035 58 T HA -0.077 4.270 4.350 -0.004 0.000 0.268 58 T C 1.633 176.348 174.700 0.025 0.000 1.109 58 T CA 0.829 62.945 62.100 0.027 0.000 1.119 58 T CB -0.298 68.576 68.868 0.010 0.000 0.900 58 T HN 0.526 nan 8.240 nan 0.000 0.503 59 I N 0.923 121.516 120.570 0.037 0.000 2.493 59 I HA -0.053 4.114 4.170 -0.004 0.000 0.254 59 I C 2.027 178.158 176.117 0.023 0.000 1.160 59 I CA 0.838 62.156 61.300 0.029 0.000 1.445 59 I CB -0.197 37.829 38.000 0.043 0.000 1.086 59 I HN 0.014 nan 8.210 nan 0.000 0.433 60 V N -0.048 119.892 119.914 0.044 0.000 2.568 60 V HA -0.274 3.844 4.120 -0.004 0.000 0.253 60 V C 2.535 178.617 176.094 -0.020 0.000 1.072 60 V CA 1.886 64.200 62.300 0.023 0.000 1.084 60 V CB -0.946 30.934 31.823 0.096 0.000 0.676 60 V HN 0.452 nan 8.190 nan 0.000 0.469 61 S N 0.270 115.965 115.700 -0.009 0.000 2.465 61 S HA -0.176 4.292 4.470 -0.004 0.000 0.241 61 S C 1.842 176.416 174.600 -0.043 0.000 1.000 61 S CA 1.100 59.285 58.200 -0.026 0.000 0.964 61 S CB -0.400 62.785 63.200 -0.025 0.000 0.763 61 S HN 0.651 nan 8.310 nan 0.000 0.512 62 N N 1.471 120.144 118.700 -0.044 0.000 2.135 62 N HA -0.023 4.715 4.740 -0.004 0.000 0.186 62 N C 1.975 177.437 175.510 -0.080 0.000 1.027 62 N CA 1.299 54.318 53.050 -0.051 0.000 0.849 62 N CB -1.012 37.452 38.487 -0.039 0.000 1.002 62 N HN 0.447 nan 8.380 nan 0.000 0.425 63 G N 1.334 110.066 108.800 -0.114 0.000 2.418 63 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.217 63 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.217 63 G C 1.651 176.446 174.900 -0.175 0.000 1.158 63 G CA 0.450 45.442 45.100 -0.181 0.000 0.771 63 G HN 0.264 nan 8.290 nan 0.000 0.545 64 I N -0.064 120.421 120.570 -0.140 0.000 2.179 64 I HA -0.142 4.026 4.170 -0.004 0.000 0.242 64 I C 3.016 179.084 176.117 -0.082 0.000 1.088 64 I CA 1.006 62.241 61.300 -0.108 0.000 1.357 64 I CB -0.253 37.709 38.000 -0.062 0.000 1.051 64 I HN 0.061 nan 8.210 nan 0.000 0.409 65 R N 0.545 121.004 120.500 -0.068 0.000 2.073 65 R HA -0.127 4.210 4.340 -0.004 0.000 0.234 65 R C 2.573 178.836 176.300 -0.062 0.000 1.134 65 R CA 1.850 57.917 56.100 -0.055 0.000 0.952 65 R CB -0.330 29.943 30.300 -0.046 0.000 0.850 65 R HN 0.267 nan 8.270 nan 0.000 0.433 66 S N 0.115 115.770 115.700 -0.074 0.000 2.374 66 S HA -0.213 4.255 4.470 -0.004 0.000 0.227 66 S C 2.145 176.694 174.600 -0.084 0.000 1.037 66 S CA 1.448 59.603 58.200 -0.076 0.000 1.024 66 S CB -0.354 62.794 63.200 -0.088 0.000 0.861 66 S HN 0.460 nan 8.310 nan 0.000 0.456 67 c N 1.345 119.882 118.600 -0.104 0.000 2.466 67 c HA -0.025 4.542 4.570 -0.004 0.000 0.278 67 c C 2.829 176.865 174.090 -0.089 0.000 1.288 67 c CA 0.240 56.504 56.329 -0.109 0.000 1.722 67 c CB -1.324 41.103 42.510 -0.139 0.000 2.017 67 c HN 0.607 nan 8.230 nan 0.000 0.488 68 Q N 0.996 120.752 119.800 -0.074 0.000 2.079 68 Q HA -0.109 4.229 4.340 -0.004 0.000 0.200 68 Q C 2.158 178.130 176.000 -0.046 0.000 0.974 68 Q CA 1.628 57.398 55.803 -0.055 0.000 0.840 68 Q CB -0.299 28.417 28.738 -0.038 0.000 0.898 68 Q HN 0.850 nan 8.270 nan 0.000 0.430 69 I N -1.670 118.873 120.570 -0.044 0.000 2.700 69 I HA -0.231 3.937 4.170 -0.004 0.000 0.261 69 I C 0.967 177.059 176.117 -0.042 0.000 1.219 69 I CA 1.286 62.564 61.300 -0.037 0.000 1.463 69 I CB -0.267 37.712 38.000 -0.035 0.000 1.092 69 I HN 0.114 nan 8.210 nan 0.000 0.452 70 Q N 1.631 121.398 119.800 -0.055 0.000 2.222 70 Q HA 0.280 4.617 4.340 -0.004 0.000 0.206 70 Q C 1.271 177.230 176.000 -0.068 0.000 0.877 70 Q CA 0.381 56.148 55.803 -0.059 0.000 0.958 70 Q CB 0.748 29.445 28.738 -0.068 0.000 1.075 70 Q HN 0.736 nan 8.270 nan 0.000 0.483 71 G N 1.364 110.128 108.800 -0.061 0.000 2.168 71 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.257 71 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.257 71 G C 0.127 174.957 174.900 -0.116 0.000 0.997 71 G CA 0.036 45.095 45.100 -0.068 0.000 0.708 71 G HN 0.403 nan 8.290 nan 0.000 0.520 72 I N 0.006 120.499 120.570 -0.130 0.000 2.441 72 I HA 0.294 4.461 4.170 -0.004 0.000 0.287 72 I C 0.600 176.624 176.117 -0.156 0.000 1.049 72 I CA -0.706 60.484 61.300 -0.182 0.000 1.381 72 I CB 1.044 38.955 38.000 -0.148 0.000 1.409 72 I HN -0.162 nan 8.210 nan 0.000 0.523 73 K N 4.807 125.095 120.400 -0.186 0.000 2.249 73 K HA 0.467 4.784 4.320 -0.004 0.000 0.280 73 K C -0.986 175.595 176.600 -0.033 0.000 1.033 73 K CA -0.267 55.968 56.287 -0.086 0.000 0.946 73 K CB 1.210 33.704 32.500 -0.010 0.000 1.005 73 K HN 0.301 nan 8.250 nan 0.000 0.469 74 V N 5.066 124.969 119.914 -0.018 0.000 2.447 74 V HA 0.389 4.507 4.120 -0.004 0.000 0.292 74 V C -0.787 175.327 176.094 0.034 0.000 1.021 74 V CA -0.821 61.468 62.300 -0.019 0.000 0.850 74 V CB 1.350 33.142 31.823 -0.051 0.000 1.005 74 V HN 0.678 nan 8.190 nan 0.000 0.426 75 M N 4.687 124.318 119.600 0.051 0.000 2.537 75 M HA 0.610 5.088 4.480 -0.004 0.000 0.324 75 M C -0.758 175.572 176.300 0.049 0.000 1.187 75 M CA -0.586 54.772 55.300 0.097 0.000 0.993 75 M CB 1.748 34.455 32.600 0.178 0.000 1.666 75 M HN 0.562 nan 8.290 nan 0.000 0.461 76 L N 1.232 122.474 121.223 0.031 0.000 2.264 76 L HA 0.579 4.916 4.340 -0.004 0.000 0.289 76 L C -0.348 176.540 176.870 0.029 0.000 1.044 76 L CA 0.261 55.071 54.840 -0.050 0.000 0.807 76 L CB 1.145 43.037 42.059 -0.278 0.000 1.192 76 L HN 0.690 nan 8.230 nan 0.000 0.425 77 S N 5.469 121.225 115.700 0.093 0.000 2.475 77 S HA 0.567 5.035 4.470 -0.004 0.000 0.281 77 S C -0.320 174.442 174.600 0.270 0.000 1.198 77 S CA -0.661 57.691 58.200 0.253 0.000 1.063 77 S CB 0.120 63.565 63.200 0.407 0.000 0.972 77 S HN 0.613 nan 8.310 nan 0.000 0.486 78 L N 5.019 126.327 121.223 0.141 0.000 2.334 78 L HA 0.656 4.994 4.340 -0.004 0.000 0.277 78 L C 1.226 178.005 176.870 -0.152 0.000 1.075 78 L CA 0.010 54.857 54.840 0.011 0.000 0.804 78 L CB 0.801 42.730 42.059 -0.216 0.000 1.174 78 L HN 1.020 nan 8.230 nan 0.000 0.438 79 G N 1.969 110.480 108.800 -0.481 0.000 2.709 79 G HA2 0.251 4.209 3.960 -0.004 0.000 0.228 79 G HA3 0.251 4.209 3.960 -0.004 0.000 0.228 79 G C 0.078 174.238 174.900 -1.233 0.000 1.215 79 G CA -0.182 44.120 45.100 -1.329 0.000 1.003 79 G HN 1.536 nan 8.290 nan 0.000 0.584 80 G N -2.054 106.002 108.800 -1.240 0.000 2.661 80 G HA2 0.429 4.387 3.960 -0.004 0.000 0.685 80 G HA3 0.429 4.387 3.960 -0.004 0.000 0.685 80 G C 1.339 175.881 174.900 -0.597 0.000 1.298 80 G CA 0.856 45.058 45.100 -1.497 0.000 0.855 80 G HN 2.314 nan 8.290 nan 0.000 0.560 81 G N -0.866 107.678 108.800 -0.427 0.000 2.432 81 G HA2 0.259 4.216 3.960 -0.004 0.000 0.219 81 G HA3 0.259 4.216 3.960 -0.004 0.000 0.219 81 G C 0.843 175.786 174.900 0.071 0.000 1.135 81 G CA 1.292 46.306 45.100 -0.143 0.000 0.767 81 G HN 0.935 nan 8.290 nan 0.000 0.550 82 I N 0.402 120.987 120.570 0.025 0.000 2.410 82 I HA 0.632 4.800 4.170 -0.004 0.000 0.286 82 I C 0.185 176.370 176.117 0.114 0.000 1.009 82 I CA -0.397 60.940 61.300 0.061 0.000 1.111 82 I CB 1.916 39.929 38.000 0.022 0.000 1.262 82 I HN 0.159 nan 8.210 nan 0.000 0.443 83 G N 2.898 111.780 108.800 0.136 0.000 2.376 83 G HA2 0.179 4.136 3.960 -0.004 0.000 0.302 83 G HA3 0.179 4.136 3.960 -0.004 0.000 0.302 83 G C -0.855 174.041 174.900 -0.007 0.000 1.586 83 G CA -0.813 44.361 45.100 0.124 0.000 0.907 83 G HN 0.520 nan 8.290 nan 0.000 0.655 84 S N 0.176 115.850 115.700 -0.043 0.000 3.940 84 S HA 0.559 5.027 4.470 -0.004 0.000 0.210 84 S C -0.088 174.409 174.600 -0.172 0.000 1.419 84 S CA -0.592 57.527 58.200 -0.134 0.000 0.912 84 S CB -0.825 62.326 63.200 -0.082 0.000 1.489 84 S HN 1.168 nan 8.310 nan 0.000 0.469 85 Y N -0.890 119.247 120.300 -0.271 0.000 2.446 85 Y HA 0.917 5.465 4.550 -0.004 0.000 0.338 85 Y C 0.184 175.918 175.900 -0.278 0.000 1.055 85 Y CA -1.012 56.708 58.100 -0.634 0.000 1.101 85 Y CB 1.444 39.266 38.460 -1.064 0.000 1.221 85 Y HN 0.338 nan 8.280 nan 0.000 0.460 86 T N 2.361 116.869 114.554 -0.078 0.000 2.770 86 T HA 0.525 4.873 4.350 -0.004 0.000 0.323 86 T C -2.277 172.464 174.700 0.068 0.000 1.683 86 T CA -0.829 61.345 62.100 0.124 0.000 1.024 86 T CB 0.833 69.724 68.868 0.038 0.000 1.557 86 T HN 0.796 nan 8.240 nan 0.000 0.494 87 L N 2.510 123.708 121.223 -0.042 0.000 2.381 87 L HA 0.732 5.069 4.340 -0.004 0.000 0.274 87 L C 1.040 177.929 176.870 0.031 0.000 0.988 87 L CA -0.960 53.826 54.840 -0.091 0.000 0.824 87 L CB 1.865 43.735 42.059 -0.316 0.000 1.263 87 L HN 0.879 nan 8.230 nan 0.000 0.410 88 A N 1.878 124.682 122.820 -0.027 0.000 2.147 88 A HA 0.341 4.659 4.320 -0.004 0.000 0.211 88 A C 0.689 178.187 177.584 -0.143 0.000 1.160 88 A CA 0.815 52.843 52.037 -0.014 0.000 0.781 88 A CB 0.071 19.056 19.000 -0.025 0.000 0.842 88 A HN 0.745 nan 8.150 nan 0.000 0.475 89 S N -2.895 112.501 115.700 -0.506 0.000 2.655 89 S HA 0.281 4.748 4.470 -0.004 0.000 0.266 89 S C 0.269 174.162 174.600 -1.179 0.000 1.149 89 S CA 0.091 57.750 58.200 -0.902 0.000 0.818 89 S CB 0.797 63.782 63.200 -0.359 0.000 1.130 89 S HN 0.152 nan 8.310 nan 0.000 0.476 90 Q N 0.107 119.383 119.800 -0.873 0.000 2.123 90 Q HA 0.017 4.354 4.340 -0.004 0.000 0.199 90 Q C 2.123 178.059 176.000 -0.107 0.000 0.966 90 Q CA 1.501 57.114 55.803 -0.316 0.000 0.845 90 Q CB -0.591 28.120 28.738 -0.045 0.000 0.907 90 Q HN 0.867 nan 8.270 nan 0.000 0.439 91 A N 0.927 123.659 122.820 -0.147 0.000 1.940 91 A HA -0.226 4.091 4.320 -0.004 0.000 0.219 91 A C 1.762 179.292 177.584 -0.091 0.000 1.176 91 A CA 1.874 53.851 52.037 -0.099 0.000 0.631 91 A CB -0.657 18.289 19.000 -0.089 0.000 0.814 91 A HN 0.487 nan 8.150 nan 0.000 0.446 92 D N -0.350 119.977 120.400 -0.123 0.000 2.178 92 D HA 0.022 4.660 4.640 -0.004 0.000 0.202 92 D C 2.104 178.396 176.300 -0.014 0.000 0.974 92 D CA 1.272 55.231 54.000 -0.069 0.000 0.841 92 D CB -0.203 40.537 40.800 -0.100 0.000 0.953 92 D HN 0.335 nan 8.370 nan 0.000 0.478 93 A N 0.671 123.490 122.820 -0.002 0.000 1.877 93 A HA -0.194 4.123 4.320 -0.004 0.000 0.216 93 A C 2.161 179.857 177.584 0.185 0.000 1.186 93 A CA 1.755 53.882 52.037 0.150 0.000 0.620 93 A CB -0.543 18.626 19.000 0.282 0.000 0.822 93 A HN 0.214 nan 8.150 nan 0.000 0.443 94 K N -0.498 119.890 120.400 -0.020 0.000 2.026 94 K HA -0.200 4.118 4.320 -0.004 0.000 0.208 94 K C 1.719 178.260 176.600 -0.097 0.000 1.048 94 K CA 1.679 57.745 56.287 -0.368 0.000 0.929 94 K CB -0.216 31.953 32.500 -0.552 0.000 0.713 94 K HN 0.432 nan 8.250 nan 0.000 0.439 95 N N 0.365 119.047 118.700 -0.030 0.000 2.166 95 N HA -0.132 4.605 4.740 -0.004 0.000 0.186 95 N C 1.737 177.314 175.510 0.113 0.000 1.019 95 N CA 0.998 54.072 53.050 0.039 0.000 0.856 95 N CB -0.291 38.216 38.487 0.032 0.000 0.993 95 N HN 0.009 nan 8.380 nan 0.000 0.426 96 V N 1.193 121.175 119.914 0.113 0.000 2.379 96 V HA -0.085 4.033 4.120 -0.004 0.000 0.245 96 V C 2.347 178.565 176.094 0.206 0.000 1.044 96 V CA 1.490 63.877 62.300 0.144 0.000 1.036 96 V CB -0.924 30.948 31.823 0.081 0.000 0.664 96 V HN 0.271 nan 8.190 nan 0.000 0.453 97 A N 0.081 123.031 122.820 0.216 0.000 1.892 97 A HA -0.363 3.954 4.320 -0.004 0.000 0.218 97 A C 1.946 179.716 177.584 0.311 0.000 1.188 97 A CA 2.586 54.801 52.037 0.297 0.000 0.631 97 A CB -0.907 18.313 19.000 0.366 0.000 0.822 97 A HN 0.587 nan 8.150 nan 0.000 0.447 98 D N -2.148 118.414 120.400 0.271 0.000 2.106 98 D HA -0.232 4.406 4.640 -0.004 0.000 0.191 98 D C 1.768 178.200 176.300 0.220 0.000 0.997 98 D CA 2.072 56.221 54.000 0.248 0.000 0.834 98 D CB -0.263 40.649 40.800 0.187 0.000 0.956 98 D HN 0.612 nan 8.370 nan 0.000 0.448 99 Y N 0.822 121.196 120.300 0.123 0.000 2.165 99 Y HA -0.179 4.369 4.550 -0.004 0.000 0.286 99 Y C 1.817 177.799 175.900 0.137 0.000 1.155 99 Y CA 1.363 59.527 58.100 0.107 0.000 1.164 99 Y CB -0.308 38.216 38.460 0.108 0.000 0.978 99 Y HN 0.008 nan 8.280 nan 0.000 0.513 100 L N -0.739 120.616 121.223 0.220 0.000 2.093 100 L HA -0.232 4.106 4.340 -0.004 0.000 0.208 100 L C 2.619 179.571 176.870 0.137 0.000 1.085 100 L CA 1.431 56.414 54.840 0.238 0.000 0.755 100 L CB -0.852 41.366 42.059 0.264 0.000 0.904 100 L HN 0.560 nan 8.230 nan 0.000 0.435 101 W N 1.592 122.798 121.300 -0.156 0.000 2.332 101 W HA -0.258 4.400 4.660 -0.004 0.000 0.321 101 W C 2.168 178.520 176.519 -0.278 0.000 1.219 101 W CA 1.696 58.832 57.345 -0.348 0.000 1.277 101 W CB -0.211 28.757 29.460 -0.821 0.000 1.161 101 W HN 0.235 nan 8.180 nan 0.000 0.476 102 N N 0.569 119.069 118.700 -0.334 0.000 2.331 102 N HA -0.138 4.600 4.740 -0.004 0.000 0.180 102 N C 0.962 176.187 175.510 -0.474 0.000 1.019 102 N CA 1.464 54.253 53.050 -0.436 0.000 0.881 102 N CB -0.589 37.780 38.487 -0.197 0.000 0.972 102 N HN 0.345 nan 8.380 nan 0.000 0.435 103 N N -1.166 117.195 118.700 -0.565 0.000 2.322 103 N HA 0.174 4.912 4.740 -0.004 0.000 0.181 103 N C 0.327 175.223 175.510 -1.024 0.000 1.088 103 N CA 0.267 52.824 53.050 -0.822 0.000 0.885 103 N CB 0.360 38.130 38.487 -1.195 0.000 1.013 103 N HN 0.079 nan 8.380 nan 0.000 0.472 104 F N -0.965 118.822 119.950 -0.271 0.000 2.815 104 F HA 0.391 4.915 4.527 -0.004 0.000 0.328 104 F C 0.758 176.455 175.800 -0.173 0.000 0.982 104 F CA -0.206 57.695 58.000 -0.165 0.000 1.154 104 F CB 0.471 39.425 39.000 -0.078 0.000 0.980 104 F HN -0.167 nan 8.300 nan 0.000 0.603 105 L N -1.292 119.855 121.223 -0.125 0.000 2.783 105 L HA 0.531 4.869 4.340 -0.004 0.000 0.205 105 L C 1.879 178.384 176.870 -0.608 0.000 1.985 105 L CA 0.030 54.735 54.840 -0.226 0.000 2.546 105 L CB -0.620 41.419 42.059 -0.034 0.000 2.829 105 L HN -0.070 nan 8.230 nan 0.000 0.614 106 G N -0.769 107.370 108.800 -1.101 0.000 3.026 106 G HA2 0.245 4.203 3.960 -0.004 0.000 0.208 106 G HA3 0.245 4.203 3.960 -0.004 0.000 0.208 106 G C 0.424 174.576 174.900 -1.246 0.000 1.169 106 G CA 0.419 44.901 45.100 -1.029 0.000 0.788 106 G HN 0.586 nan 8.290 nan 0.000 0.533 107 G N 0.231 107.976 108.800 -1.758 0.000 2.531 107 G HA2 0.515 4.473 3.960 -0.004 0.000 0.253 107 G HA3 0.515 4.473 3.960 -0.004 0.000 0.253 107 G C -0.346 174.251 174.900 -0.505 0.000 1.439 107 G CA -0.482 44.009 45.100 -1.015 0.000 1.056 107 G HN 0.355 nan 8.290 nan 0.000 0.555 108 K N -1.179 119.049 120.400 -0.288 0.000 2.501 108 K HA 0.636 4.954 4.320 -0.004 0.000 0.252 108 K C -1.450 175.046 176.600 -0.174 0.000 0.934 108 K CA -0.733 55.427 56.287 -0.212 0.000 0.797 108 K CB 1.415 33.839 32.500 -0.127 0.000 1.270 108 K HN 0.689 nan 8.250 nan 0.000 0.431 109 S N 0.958 116.546 115.700 -0.185 0.000 2.533 109 S HA 0.350 4.818 4.470 -0.004 0.000 0.271 109 S C 0.102 174.623 174.600 -0.132 0.000 1.143 109 S CA -0.485 57.622 58.200 -0.155 0.000 0.891 109 S CB 1.528 64.597 63.200 -0.218 0.000 1.105 109 S HN 0.502 nan 8.310 nan 0.000 0.468 110 S N 2.135 117.781 115.700 -0.089 0.000 2.447 110 S HA -0.006 4.462 4.470 -0.004 0.000 0.233 110 S C 0.970 175.525 174.600 -0.075 0.000 1.006 110 S CA 1.139 59.297 58.200 -0.069 0.000 0.957 110 S CB -0.165 63.010 63.200 -0.042 0.000 0.773 110 S HN 0.861 nan 8.310 nan 0.000 0.507 111 S N 1.231 116.878 115.700 -0.088 0.000 2.484 111 S HA 0.355 4.823 4.470 -0.004 0.000 0.242 111 S C -0.133 174.383 174.600 -0.139 0.000 1.158 111 S CA -0.651 57.502 58.200 -0.077 0.000 1.162 111 S CB 0.122 63.305 63.200 -0.029 0.000 0.850 111 S HN 0.229 nan 8.310 nan 0.000 0.477 112 R N 2.211 122.591 120.500 -0.200 0.000 2.421 112 R HA 0.158 4.495 4.340 -0.004 0.000 0.305 112 R C -1.787 174.374 176.300 -0.232 0.000 1.039 112 R CA -1.298 54.608 56.100 -0.325 0.000 1.003 112 R CB 0.067 30.177 30.300 -0.317 0.000 0.959 112 R HN 0.185 nan 8.270 nan 0.000 0.427 113 P HA -0.119 nan 4.420 nan 0.000 0.215 113 P C 0.568 177.891 177.300 0.038 0.000 1.157 113 P CA 1.200 64.280 63.100 -0.034 0.000 0.859 113 P CB 0.265 32.039 31.700 0.125 0.000 0.786 114 L N -2.274 118.983 121.223 0.058 0.000 2.628 114 L HA 0.357 4.695 4.340 -0.004 0.000 0.229 114 L C 1.173 178.057 176.870 0.024 0.000 1.137 114 L CA 0.042 54.948 54.840 0.109 0.000 0.909 114 L CB -0.742 41.454 42.059 0.229 0.000 1.137 114 L HN 0.139 nan 8.230 nan 0.000 0.470 115 G N 0.271 109.044 108.800 -0.046 0.000 2.428 115 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.202 115 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.202 115 G C -0.255 174.591 174.900 -0.090 0.000 1.247 115 G CA -0.166 44.900 45.100 -0.057 0.000 1.020 115 G HN 0.065 nan 8.290 nan 0.000 0.529 116 D N 1.015 121.370 120.400 -0.074 0.000 2.323 116 D HA 0.392 5.030 4.640 -0.004 0.000 0.209 116 D C 1.781 178.033 176.300 -0.081 0.000 0.973 116 D CA 1.170 55.117 54.000 -0.088 0.000 0.874 116 D CB -0.127 40.630 40.800 -0.071 0.000 0.930 116 D HN 0.908 nan 8.370 nan 0.000 0.521 117 A N 0.498 123.285 122.820 -0.056 0.000 2.466 117 A HA 0.250 4.567 4.320 -0.004 0.000 0.238 117 A C 0.225 177.781 177.584 -0.046 0.000 1.074 117 A CA -0.052 51.959 52.037 -0.044 0.000 0.774 117 A CB 0.583 19.567 19.000 -0.027 0.000 1.015 117 A HN -0.021 nan 8.150 nan 0.000 0.498 118 V N 3.497 123.388 119.914 -0.039 0.000 2.370 118 V HA 0.266 4.383 4.120 -0.004 0.000 0.283 118 V C 0.337 176.441 176.094 0.016 0.000 1.023 118 V CA -0.297 61.980 62.300 -0.038 0.000 0.857 118 V CB 1.008 32.793 31.823 -0.063 0.000 0.985 118 V HN 0.744 nan 8.190 nan 0.000 0.443 119 L N 3.143 124.399 121.223 0.055 0.000 2.466 119 L HA 0.316 4.653 4.340 -0.004 0.000 0.257 119 L C 1.286 178.223 176.870 0.112 0.000 1.189 119 L CA -0.305 54.585 54.840 0.083 0.000 0.813 119 L CB 0.533 42.662 42.059 0.116 0.000 1.118 119 L HN 0.645 nan 8.230 nan 0.000 0.471 120 D N 0.570 121.043 120.400 0.122 0.000 2.234 120 D HA 0.090 4.728 4.640 -0.004 0.000 0.205 120 D C 0.688 177.180 176.300 0.319 0.000 0.962 120 D CA 0.892 55.010 54.000 0.195 0.000 0.855 120 D CB 0.780 41.625 40.800 0.076 0.000 0.951 120 D HN 0.728 nan 8.370 nan 0.000 0.500 121 G N -0.203 108.749 108.800 0.252 0.000 2.341 121 G HA2 0.352 4.310 3.960 -0.004 0.000 0.299 121 G HA3 0.352 4.310 3.960 -0.004 0.000 0.299 121 G C -1.902 173.131 174.900 0.222 0.000 1.274 121 G CA -0.666 44.601 45.100 0.278 0.000 0.853 121 G HN -0.067 nan 8.290 nan 0.000 0.493 122 I N 1.143 121.862 120.570 0.248 0.000 2.465 122 I HA 0.425 4.593 4.170 -0.004 0.000 0.291 122 I C -1.115 175.225 176.117 0.372 0.000 1.014 122 I CA -0.752 60.700 61.300 0.253 0.000 1.093 122 I CB 1.487 39.647 38.000 0.267 0.000 1.267 122 I HN 0.596 nan 8.210 nan 0.000 0.431 123 D N 5.133 125.748 120.400 0.359 0.000 2.193 123 D HA 0.415 5.053 4.640 -0.004 0.000 0.244 123 D C -1.153 175.472 176.300 0.541 0.000 1.064 123 D CA -0.129 54.157 54.000 0.476 0.000 0.845 123 D CB 0.825 41.889 40.800 0.440 0.000 1.148 123 D HN 0.059 nan 8.370 nan 0.000 0.464 124 F N 2.623 122.712 119.950 0.232 0.000 2.334 124 F HA 0.211 4.735 4.527 -0.004 0.000 0.365 124 F C 0.551 176.369 175.800 0.031 0.000 1.124 124 F CA -0.979 57.084 58.000 0.104 0.000 1.166 124 F CB 0.894 39.956 39.000 0.103 0.000 1.355 124 F HN 0.288 nan 8.300 nan 0.000 0.532 125 D N 3.930 124.396 120.400 0.110 0.000 2.970 125 D HA 0.168 4.806 4.640 -0.004 0.000 0.282 125 D C -0.263 175.857 176.300 -0.299 0.000 1.291 125 D CA -0.172 53.822 54.000 -0.010 0.000 0.967 125 D CB -0.075 40.802 40.800 0.129 0.000 1.017 125 D HN 0.055 nan 8.370 nan 0.000 0.512 126 I N 2.098 122.466 120.570 -0.337 0.000 2.363 126 I HA 0.102 4.270 4.170 -0.004 0.000 0.292 126 I C 1.275 177.125 176.117 -0.444 0.000 1.075 126 I CA 0.271 61.280 61.300 -0.486 0.000 1.333 126 I CB 0.605 38.160 38.000 -0.742 0.000 1.415 126 I HN 0.248 nan 8.210 nan 0.000 0.502 127 E N 5.601 125.489 120.200 -0.520 0.000 2.465 127 E HA 0.114 4.461 4.350 -0.004 0.000 0.209 127 E C -0.063 176.026 176.600 -0.851 0.000 0.951 127 E CA 0.187 56.236 56.400 -0.585 0.000 0.997 127 E CB 0.654 30.126 29.700 -0.380 0.000 1.025 127 E HN 0.724 nan 8.360 nan 0.000 0.500 128 H N -1.953 116.610 119.070 -0.845 0.000 2.981 128 H HA 0.591 5.144 4.556 -0.004 0.000 0.327 128 H C 0.354 175.376 175.328 -0.509 0.000 1.342 128 H CA -0.601 54.991 56.048 -0.759 0.000 1.123 128 H CB 1.238 30.764 29.762 -0.393 0.000 1.851 128 H HN 0.090 nan 8.280 nan 0.000 0.531 129 G N 0.827 109.673 108.800 0.078 0.000 2.443 129 G HA2 -0.127 3.830 3.960 -0.004 0.000 0.209 129 G HA3 -0.127 3.830 3.960 -0.004 0.000 0.209 129 G C -0.412 174.716 174.900 0.380 0.000 1.176 129 G CA -0.109 45.077 45.100 0.142 0.000 1.074 129 G HN 1.322 nan 8.290 nan 0.000 0.577 130 S N -0.721 115.221 115.700 0.404 0.000 2.601 130 S HA 0.567 5.035 4.470 -0.004 0.000 0.271 130 S C 1.268 176.201 174.600 0.555 0.000 1.305 130 S CA 0.995 59.408 58.200 0.356 0.000 1.022 130 S CB 1.556 64.886 63.200 0.217 0.000 0.940 130 S HN 2.123 nan 8.310 nan 0.000 0.525 131 T N -0.372 114.326 114.554 0.240 0.000 3.122 131 T HA 0.338 4.685 4.350 -0.004 0.000 0.250 131 T C 0.334 175.146 174.700 0.187 0.000 1.067 131 T CA -0.306 61.887 62.100 0.155 0.000 0.966 131 T CB -0.608 68.130 68.868 -0.216 0.000 1.002 131 T HN 0.520 nan 8.240 nan 0.000 0.542 132 L N 0.778 122.014 121.223 0.021 0.000 2.334 132 L HA 0.426 4.764 4.340 -0.004 0.000 0.272 132 L C 0.134 176.713 176.870 -0.486 0.000 1.020 132 L CA -1.324 53.283 54.840 -0.388 0.000 0.812 132 L CB 0.951 42.563 42.059 -0.745 0.000 1.264 132 L HN 0.185 nan 8.230 nan 0.000 0.439 133 Y N -1.062 119.174 120.300 -0.107 0.000 4.929 133 Y HA -0.276 4.271 4.550 -0.004 0.000 0.253 133 Y C 1.150 176.993 175.900 -0.096 0.000 0.946 133 Y CA 0.861 58.877 58.100 -0.140 0.000 1.905 133 Y CB -2.418 35.917 38.460 -0.209 0.000 1.400 133 Y HN 0.595 nan 8.280 nan 0.000 0.531 134 W N 1.884 123.361 121.300 0.295 0.000 2.402 134 W HA -0.144 4.513 4.660 -0.004 0.000 0.286 134 W C 2.313 179.045 176.519 0.356 0.000 1.221 134 W CA 1.203 58.788 57.345 0.399 0.000 1.257 134 W CB -0.259 29.451 29.460 0.416 0.000 1.120 134 W HN 0.381 nan 8.180 nan 0.000 0.551 135 D N -0.053 120.575 120.400 0.380 0.000 2.144 135 D HA -0.198 4.440 4.640 -0.004 0.000 0.200 135 D C 1.188 177.562 176.300 0.123 0.000 0.978 135 D CA 1.528 55.663 54.000 0.224 0.000 0.833 135 D CB -0.888 39.987 40.800 0.126 0.000 0.961 135 D HN 0.192 nan 8.370 nan 0.000 0.470 136 D N 0.505 120.959 120.400 0.091 0.000 2.117 136 D HA -0.094 4.544 4.640 -0.004 0.000 0.198 136 D C 2.308 178.558 176.300 -0.085 0.000 0.982 136 D CA 0.314 54.243 54.000 -0.118 0.000 0.828 136 D CB -0.145 40.642 40.800 -0.022 0.000 0.967 136 D HN 0.162 nan 8.370 nan 0.000 0.464 137 L N 1.514 122.876 121.223 0.231 0.000 2.042 137 L HA -0.150 4.188 4.340 -0.004 0.000 0.210 137 L C 2.256 179.359 176.870 0.387 0.000 1.076 137 L CA 1.783 56.852 54.840 0.383 0.000 0.749 137 L CB -0.750 41.603 42.059 0.490 0.000 0.893 137 L HN -0.056 nan 8.230 nan 0.000 0.432 138 A N -0.620 122.426 122.820 0.376 0.000 1.933 138 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 138 A C 2.396 179.979 177.584 -0.001 0.000 1.175 138 A CA 1.744 53.864 52.037 0.139 0.000 0.628 138 A CB -0.511 18.466 19.000 -0.038 0.000 0.814 138 A HN 0.523 nan 8.150 nan 0.000 0.444 139 R N -1.893 118.567 120.500 -0.067 0.000 2.075 139 R HA -0.109 4.229 4.340 -0.004 0.000 0.232 139 R C 1.954 178.198 176.300 -0.093 0.000 1.126 139 R CA 1.601 57.612 56.100 -0.149 0.000 0.963 139 R CB -0.450 29.684 30.300 -0.277 0.000 0.858 139 R HN 0.622 nan 8.270 nan 0.000 0.435 140 Y N 0.914 121.229 120.300 0.024 0.000 2.263 140 Y HA -0.074 4.473 4.550 -0.004 0.000 0.292 140 Y C 2.157 178.060 175.900 0.005 0.000 1.130 140 Y CA 0.615 58.698 58.100 -0.028 0.000 1.179 140 Y CB -0.486 37.993 38.460 0.032 0.000 0.998 140 Y HN -0.024 nan 8.280 nan 0.000 0.532 141 L N -1.290 120.106 121.223 0.288 0.000 2.093 141 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 141 L C 2.372 179.336 176.870 0.156 0.000 1.085 141 L CA 1.302 56.326 54.840 0.307 0.000 0.755 141 L CB -0.605 41.626 42.059 0.287 0.000 0.904 141 L HN 0.110 nan 8.230 nan 0.000 0.435 142 S N 0.168 115.884 115.700 0.026 0.000 2.356 142 S HA -0.184 4.283 4.470 -0.004 0.000 0.223 142 S C 2.211 176.770 174.600 -0.069 0.000 1.032 142 S CA 1.191 59.362 58.200 -0.048 0.000 1.005 142 S CB -0.367 62.772 63.200 -0.101 0.000 0.867 142 S HN 0.499 nan 8.310 nan 0.000 0.449 143 A N 0.317 123.067 122.820 -0.116 0.000 2.093 143 A HA -0.170 4.147 4.320 -0.004 0.000 0.222 143 A C 1.788 179.182 177.584 -0.317 0.000 1.162 143 A CA 1.504 53.416 52.037 -0.208 0.000 0.655 143 A CB -0.877 17.976 19.000 -0.246 0.000 0.805 143 A HN 0.560 nan 8.150 nan 0.000 0.461 144 Y N 0.128 120.273 120.300 -0.258 0.000 2.373 144 Y HA -0.077 4.470 4.550 -0.004 0.000 0.293 144 Y C 2.842 178.561 175.900 -0.302 0.000 1.129 144 Y CA 0.965 58.755 58.100 -0.517 0.000 1.226 144 Y CB -0.420 37.530 38.460 -0.849 0.000 1.000 144 Y HN 0.288 nan 8.280 nan 0.000 0.549 145 S N -0.145 115.560 115.700 0.008 0.000 2.419 145 S HA -0.212 4.256 4.470 -0.004 0.000 0.235 145 S C 1.870 176.472 174.600 0.004 0.000 1.019 145 S CA 1.218 59.436 58.200 0.030 0.000 0.982 145 S CB -0.230 62.960 63.200 -0.017 0.000 0.789 145 S HN 0.461 nan 8.310 nan 0.000 0.490 146 K N 0.840 121.213 120.400 -0.045 0.000 2.280 146 K HA -0.049 4.269 4.320 -0.004 0.000 0.202 146 K C 0.611 177.207 176.600 -0.008 0.000 1.047 146 K CA 0.761 57.024 56.287 -0.040 0.000 0.942 146 K CB -0.047 32.407 32.500 -0.076 0.000 0.739 146 K HN 0.440 nan 8.250 nan 0.000 0.457 147 Q N 0.133 119.939 119.800 0.011 0.000 3.006 147 Q HA 0.136 4.474 4.340 -0.004 0.000 0.260 147 Q C 0.789 176.873 176.000 0.140 0.000 1.356 147 Q CA 0.011 55.864 55.803 0.083 0.000 1.070 147 Q CB 0.623 29.441 28.738 0.135 0.000 1.507 147 Q HN 0.391 nan 8.270 nan 0.000 0.568 148 G N 2.153 111.008 108.800 0.090 0.000 3.209 148 G HA2 -0.427 3.531 3.960 -0.004 0.000 0.228 148 G HA3 -0.427 3.531 3.960 -0.004 0.000 0.228 148 G C 0.458 175.420 174.900 0.104 0.000 1.262 148 G CA 1.048 46.201 45.100 0.089 0.000 1.033 148 G HN 0.460 nan 8.290 nan 0.000 0.574 149 K N 0.933 121.427 120.400 0.156 0.000 2.159 149 K HA 0.531 4.849 4.320 -0.004 0.000 0.266 149 K C 0.115 176.803 176.600 0.147 0.000 0.975 149 K CA -0.753 55.621 56.287 0.144 0.000 0.865 149 K CB 0.978 33.571 32.500 0.156 0.000 1.087 149 K HN 0.177 nan 8.250 nan 0.000 0.446 150 K N 2.975 123.428 120.400 0.088 0.000 2.412 150 K HA 0.059 4.377 4.320 -0.004 0.000 0.284 150 K C -1.145 175.487 176.600 0.054 0.000 1.046 150 K CA -0.166 56.123 56.287 0.002 0.000 0.999 150 K CB 0.646 33.077 32.500 -0.115 0.000 0.941 150 K HN 0.253 nan 8.250 nan 0.000 0.474 151 V N 7.041 126.982 119.914 0.045 0.000 2.368 151 V HA 0.157 4.275 4.120 -0.004 0.000 0.266 151 V C -0.491 175.591 176.094 -0.021 0.000 1.045 151 V CA -0.597 61.775 62.300 0.120 0.000 0.899 151 V CB -0.352 31.582 31.823 0.184 0.000 1.006 151 V HN 0.629 nan 8.190 nan 0.000 0.470 152 Y N 5.024 125.366 120.300 0.070 0.000 2.411 152 Y HA 0.395 4.943 4.550 -0.004 0.000 0.333 152 Y C 0.352 176.243 175.900 -0.015 0.000 1.186 152 Y CA -0.060 58.054 58.100 0.024 0.000 1.381 152 Y CB 0.716 39.243 38.460 0.111 0.000 1.273 152 Y HN 0.420 nan 8.280 nan 0.000 0.546 153 L N 4.093 125.301 121.223 -0.025 0.000 2.343 153 L HA 0.473 4.811 4.340 -0.004 0.000 0.278 153 L C -0.191 176.634 176.870 -0.076 0.000 0.996 153 L CA -0.569 54.142 54.840 -0.214 0.000 0.831 153 L CB 1.464 43.058 42.059 -0.775 0.000 1.232 153 L HN 0.727 nan 8.230 nan 0.000 0.413 154 T N 0.190 114.835 114.554 0.153 0.000 2.940 154 T HA 0.929 5.277 4.350 -0.004 0.000 0.288 154 T C -0.504 174.355 174.700 0.266 0.000 1.045 154 T CA -0.834 61.329 62.100 0.105 0.000 1.018 154 T CB 2.566 71.387 68.868 -0.078 0.000 1.151 154 T HN 0.618 nan 8.240 nan 0.000 0.529 155 A N 0.015 122.784 122.820 -0.085 0.000 2.520 155 A HA 0.837 5.155 4.320 -0.004 0.000 0.298 155 A C -0.434 177.085 177.584 -0.108 0.000 1.051 155 A CA -0.724 51.266 52.037 -0.078 0.000 0.690 155 A CB 1.299 20.004 19.000 -0.492 0.000 1.281 155 A HN 1.622 nan 8.150 nan 0.000 0.402 156 A N 3.331 126.228 122.820 0.129 0.000 3.150 156 A HA 0.676 4.993 4.320 -0.004 0.000 0.328 156 A C -2.475 175.098 177.584 -0.020 0.000 1.104 156 A CA -1.441 50.727 52.037 0.218 0.000 0.937 156 A CB -0.293 18.995 19.000 0.480 0.000 1.073 156 A HN 0.545 nan 8.150 nan 0.000 0.497 157 P HA 0.076 nan 4.420 nan 0.000 0.270 157 P C -0.433 176.745 177.300 -0.204 0.000 1.223 157 P CA 0.166 63.184 63.100 -0.137 0.000 0.785 157 P CB 0.674 32.322 31.700 -0.086 0.000 0.923 158 Q N 0.947 120.666 119.800 -0.135 0.000 2.249 158 Q HA 0.198 4.535 4.340 -0.004 0.000 0.226 158 Q C 1.286 177.222 176.000 -0.107 0.000 0.983 158 Q CA -0.643 55.031 55.803 -0.216 0.000 0.930 158 Q CB 0.114 28.740 28.738 -0.186 0.000 1.193 158 Q HN 0.639 nan 8.270 nan 0.000 0.508 159 c N -2.978 115.503 118.600 -0.199 0.000 2.437 159 c HA 0.141 4.708 4.570 -0.004 0.000 0.283 159 c C -1.444 172.867 174.090 0.368 0.000 1.424 159 c CA -0.604 55.725 56.329 0.001 0.000 1.782 159 c CB -1.865 40.507 42.510 -0.230 0.000 1.833 159 c HN 0.554 nan 8.230 nan 0.000 0.532 160 P HA 0.089 nan 4.420 nan 0.000 0.262 160 P C -0.467 176.884 177.300 0.084 0.000 1.199 160 P CA 0.830 64.017 63.100 0.145 0.000 0.763 160 P CB -0.116 31.620 31.700 0.061 0.000 0.790 161 F N 6.862 126.726 119.950 -0.144 0.000 2.408 161 F HA 0.521 5.045 4.527 -0.004 0.000 0.344 161 F C -2.029 173.595 175.800 -0.294 0.000 1.112 161 F CA -2.549 55.159 58.000 -0.487 0.000 1.096 161 F CB 0.467 38.967 39.000 -0.832 0.000 1.129 161 F HN 0.259 nan 8.300 nan 0.000 0.486 162 P HA 0.224 nan 4.420 nan 0.000 0.281 162 P C -1.611 175.370 177.300 -0.532 0.000 1.249 162 P CA -0.486 61.832 63.100 -1.303 0.000 0.810 162 P CB 0.719 31.816 31.700 -1.005 0.000 1.008 163 D N 0.101 120.312 120.400 -0.315 0.000 2.383 163 D HA 0.048 4.686 4.640 -0.004 0.000 0.252 163 D C 1.333 177.555 176.300 -0.130 0.000 1.166 163 D CA -0.158 53.797 54.000 -0.075 0.000 0.879 163 D CB 0.663 41.512 40.800 0.082 0.000 1.164 163 D HN 0.207 nan 8.370 nan 0.000 0.462 164 R N 2.681 123.100 120.500 -0.135 0.000 2.092 164 R HA -0.170 4.168 4.340 -0.004 0.000 0.231 164 R C 0.946 177.018 176.300 -0.381 0.000 1.119 164 R CA 1.419 57.353 56.100 -0.277 0.000 0.970 164 R CB -0.021 30.074 30.300 -0.341 0.000 0.864 164 R HN 0.638 nan 8.270 nan 0.000 0.440 165 Y N -0.566 119.712 120.300 -0.036 0.000 2.314 165 Y HA 0.013 4.560 4.550 -0.004 0.000 0.294 165 Y C 1.746 177.629 175.900 -0.029 0.000 1.119 165 Y CA 0.815 58.902 58.100 -0.023 0.000 1.179 165 Y CB 0.266 38.662 38.460 -0.106 0.000 1.025 165 Y HN -0.003 nan 8.280 nan 0.000 0.541 166 L N -1.443 119.813 121.223 0.056 0.000 2.766 166 L HA 0.250 4.588 4.340 -0.004 0.000 0.242 166 L C 2.267 179.107 176.870 -0.051 0.000 1.136 166 L CA 0.329 55.164 54.840 -0.009 0.000 0.933 166 L CB -0.113 41.904 42.059 -0.070 0.000 1.241 166 L HN 0.221 nan 8.230 nan 0.000 0.522 167 G N 0.254 109.012 108.800 -0.070 0.000 2.418 167 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.217 167 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.217 167 G C 1.489 176.346 174.900 -0.072 0.000 1.158 167 G CA 1.480 46.510 45.100 -0.118 0.000 0.771 167 G HN 0.256 nan 8.290 nan 0.000 0.545 168 T N 1.670 116.203 114.554 -0.034 0.000 2.777 168 T HA 0.094 4.441 4.350 -0.004 0.000 0.266 168 T C 2.826 177.544 174.700 0.031 0.000 1.040 168 T CA 1.355 63.453 62.100 -0.004 0.000 1.141 168 T CB -0.375 68.498 68.868 0.008 0.000 0.868 168 T HN 0.362 nan 8.240 nan 0.000 0.444 169 A N 1.592 124.450 122.820 0.064 0.000 1.883 169 A HA -0.015 4.303 4.320 -0.004 0.000 0.217 169 A C 2.313 179.899 177.584 0.002 0.000 1.186 169 A CA 1.275 53.373 52.037 0.102 0.000 0.624 169 A CB -0.955 18.113 19.000 0.113 0.000 0.822 169 A HN 0.476 nan 8.150 nan 0.000 0.444 170 L N -0.561 120.562 121.223 -0.168 0.000 2.131 170 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 170 L C 2.039 178.913 176.870 0.006 0.000 1.092 170 L CA 1.406 56.143 54.840 -0.172 0.000 0.759 170 L CB -0.665 41.313 42.059 -0.134 0.000 0.903 170 L HN 0.511 nan 8.230 nan 0.000 0.435 171 N N -0.765 117.945 118.700 0.016 0.000 2.520 171 N HA -0.145 4.592 4.740 -0.004 0.000 0.185 171 N C 1.709 177.242 175.510 0.039 0.000 1.068 171 N CA 1.262 54.330 53.050 0.030 0.000 0.911 171 N CB 0.055 38.550 38.487 0.013 0.000 0.961 171 N HN 0.467 nan 8.380 nan 0.000 0.446 172 T N -2.760 111.832 114.554 0.063 0.000 2.867 172 T HA 0.048 4.396 4.350 -0.004 0.000 0.268 172 T C 1.708 176.433 174.700 0.042 0.000 1.057 172 T CA 1.044 63.174 62.100 0.049 0.000 1.136 172 T CB -0.192 68.713 68.868 0.061 0.000 0.874 172 T HN 0.268 nan 8.240 nan 0.000 0.466 173 G N 0.983 109.828 108.800 0.076 0.000 2.141 173 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.242 173 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.242 173 G C 0.606 175.520 174.900 0.023 0.000 0.982 173 G CA 0.301 45.430 45.100 0.049 0.000 0.662 173 G HN 0.567 nan 8.290 nan 0.000 0.527 174 L N -0.834 120.403 121.223 0.023 0.000 2.558 174 L HA 0.389 4.726 4.340 -0.004 0.000 0.225 174 L C 0.927 177.626 176.870 -0.286 0.000 1.128 174 L CA -0.073 54.676 54.840 -0.152 0.000 0.868 174 L CB -0.049 41.869 42.059 -0.236 0.000 1.006 174 L HN 0.173 nan 8.230 nan 0.000 0.454 175 F N 0.369 120.221 119.950 -0.163 0.000 2.396 175 F HA 0.095 4.620 4.527 -0.004 0.000 0.343 175 F C 1.434 177.090 175.800 -0.241 0.000 1.104 175 F CA -0.234 57.641 58.000 -0.208 0.000 1.161 175 F CB 0.703 39.571 39.000 -0.220 0.000 1.146 175 F HN -0.084 nan 8.300 nan 0.000 0.522 176 D N 1.439 121.708 120.400 -0.219 0.000 2.197 176 D HA -0.074 4.563 4.640 -0.004 0.000 0.212 176 D C -0.458 175.451 176.300 -0.652 0.000 0.963 176 D CA 1.561 55.266 54.000 -0.492 0.000 0.864 176 D CB 0.169 40.584 40.800 -0.640 0.000 1.009 176 D HN 0.288 nan 8.370 nan 0.000 0.479 177 Y N -0.215 119.976 120.300 -0.181 0.000 2.457 177 Y HA 0.441 4.988 4.550 -0.004 0.000 0.343 177 Y C -0.368 175.112 175.900 -0.699 0.000 0.994 177 Y CA -1.005 56.835 58.100 -0.434 0.000 1.031 177 Y CB 2.207 40.139 38.460 -0.880 0.000 1.246 177 Y HN -0.399 nan 8.280 nan 0.000 0.449 178 V N 2.596 122.308 119.914 -0.337 0.000 2.444 178 V HA 0.344 4.462 4.120 -0.004 0.000 0.294 178 V C -1.526 174.430 176.094 -0.231 0.000 1.022 178 V CA -1.133 60.925 62.300 -0.404 0.000 0.850 178 V CB 0.832 32.528 31.823 -0.212 0.000 0.992 178 V HN 0.741 nan 8.190 nan 0.000 0.426 179 W N 4.527 125.818 121.300 -0.015 0.000 2.299 179 W HA 0.708 5.365 4.660 -0.004 0.000 0.319 179 W C -0.589 175.897 176.519 -0.055 0.000 1.008 179 W CA -1.168 56.209 57.345 0.053 0.000 1.384 179 W CB 0.432 29.901 29.460 0.015 0.000 1.220 179 W HN 0.247 nan 8.180 nan 0.000 0.402 180 V N 4.097 124.004 119.914 -0.011 0.000 2.508 180 V HA 0.037 4.155 4.120 -0.004 0.000 0.281 180 V C 0.524 176.383 176.094 -0.391 0.000 1.041 180 V CA -0.415 61.591 62.300 -0.489 0.000 1.016 180 V CB 0.610 31.799 31.823 -1.058 0.000 0.984 180 V HN 0.506 nan 8.190 nan 0.000 0.478 181 Q N 4.657 124.186 119.800 -0.451 0.000 2.344 181 Q HA 0.321 4.659 4.340 -0.004 0.000 0.253 181 Q C -0.931 174.719 176.000 -0.583 0.000 1.050 181 Q CA 0.074 55.578 55.803 -0.499 0.000 0.912 181 Q CB 0.465 28.738 28.738 -0.775 0.000 1.258 181 Q HN 0.684 nan 8.270 nan 0.000 0.443 182 F N 3.996 123.948 119.950 0.003 0.000 2.732 182 F HA 0.240 4.765 4.527 -0.004 0.000 0.312 182 F C -0.656 175.291 175.800 0.246 0.000 1.240 182 F CA -0.730 57.352 58.000 0.136 0.000 1.211 182 F CB -0.057 39.082 39.000 0.232 0.000 1.331 182 F HN 0.423 nan 8.300 nan 0.000 0.537 183 Y N -3.094 117.306 120.300 0.167 0.000 2.656 183 Y HA 0.413 4.960 4.550 -0.004 0.000 0.334 183 Y C 0.233 176.173 175.900 0.067 0.000 1.179 183 Y CA -2.370 55.812 58.100 0.136 0.000 1.050 183 Y CB 0.504 39.041 38.460 0.128 0.000 1.308 183 Y HN 0.016 nan 8.280 nan 0.000 0.456 184 N N 0.812 119.643 118.700 0.219 0.000 2.693 184 N HA -0.232 4.505 4.740 -0.004 0.000 0.249 184 N C -1.310 174.225 175.510 0.043 0.000 1.119 184 N CA 1.168 54.279 53.050 0.102 0.000 0.717 184 N CB -1.115 37.410 38.487 0.063 0.000 1.071 184 N HN 0.799 nan 8.380 nan 0.000 0.555 185 N N -0.561 118.180 118.700 0.068 0.000 2.685 185 N HA 0.120 4.858 4.740 -0.004 0.000 0.252 185 N C -1.998 173.567 175.510 0.092 0.000 1.261 185 N CA -0.766 52.319 53.050 0.057 0.000 0.768 185 N CB 1.872 40.381 38.487 0.037 0.000 1.304 185 N HN -0.072 nan 8.380 nan 0.000 0.536 186 P HA -0.092 nan 4.420 nan 0.000 0.217 186 P C -1.257 176.097 177.300 0.090 0.000 1.148 186 P CA 1.387 64.535 63.100 0.080 0.000 0.828 186 P CB -0.612 31.121 31.700 0.055 0.000 0.783 187 P HA -0.001 nan 4.420 nan 0.000 0.236 187 P C 0.695 178.081 177.300 0.142 0.000 1.177 187 P CA 0.948 64.105 63.100 0.096 0.000 0.773 187 P CB -0.359 31.388 31.700 0.079 0.000 0.878 188 c N -2.102 116.611 118.600 0.188 0.000 3.240 188 c HA 0.417 4.985 4.570 -0.004 0.000 0.271 188 c C 0.894 175.200 174.090 0.360 0.000 1.534 188 c CA -0.695 55.806 56.329 0.286 0.000 1.796 188 c CB -1.347 41.368 42.510 0.343 0.000 2.892 188 c HN 0.242 nan 8.230 nan 0.000 0.566 189 Q N -0.022 119.943 119.800 0.275 0.000 2.385 189 Q HA 0.536 4.873 4.340 -0.004 0.000 0.262 189 Q C -1.068 175.089 176.000 0.262 0.000 1.050 189 Q CA -0.731 55.264 55.803 0.320 0.000 0.903 189 Q CB 1.041 29.949 28.738 0.283 0.000 1.325 189 Q HN 0.413 nan 8.270 nan 0.000 0.485 190 Y N 0.629 121.019 120.300 0.150 0.000 2.359 190 Y HA 0.337 4.885 4.550 -0.004 0.000 0.330 190 Y C -1.074 174.883 175.900 0.095 0.000 1.143 190 Y CA 0.277 58.434 58.100 0.095 0.000 1.318 190 Y CB 1.180 39.678 38.460 0.063 0.000 1.234 190 Y HN 0.617 nan 8.280 nan 0.000 0.522 191 S N 3.242 118.570 115.700 -0.621 0.000 2.538 191 S HA 0.304 4.772 4.470 -0.004 0.000 0.288 191 S C -0.893 173.170 174.600 -0.896 0.000 1.108 191 S CA -1.021 56.873 58.200 -0.511 0.000 0.971 191 S CB 1.432 64.503 63.200 -0.215 0.000 1.041 191 S HN 0.718 nan 8.310 nan 0.000 0.483 192 S N 2.116 117.475 115.700 -0.569 0.000 2.931 192 S HA 0.282 4.750 4.470 -0.004 0.000 0.342 192 S C 1.513 175.996 174.600 -0.194 0.000 1.220 192 S CA 1.030 59.043 58.200 -0.310 0.000 1.045 192 S CB -0.415 62.758 63.200 -0.045 0.000 0.758 192 S HN 1.341 nan 8.310 nan 0.000 0.508 193 G N 4.063 112.839 108.800 -0.041 0.000 2.579 193 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.222 193 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.222 193 G C 0.150 175.068 174.900 0.030 0.000 1.201 193 G CA 0.194 45.317 45.100 0.038 0.000 0.710 193 G HN 0.759 nan 8.290 nan 0.000 0.516 194 N N 1.607 120.258 118.700 -0.082 0.000 2.402 194 N HA 0.434 5.172 4.740 -0.004 0.000 0.259 194 N C 1.704 177.247 175.510 0.055 0.000 1.167 194 N CA 0.248 53.282 53.050 -0.028 0.000 0.949 194 N CB -0.008 38.441 38.487 -0.063 0.000 1.212 194 N HN 0.628 nan 8.380 nan 0.000 0.493 195 I N 0.863 121.509 120.570 0.127 0.000 3.793 195 I HA 0.067 4.234 4.170 -0.004 0.000 0.315 195 I C 1.096 177.275 176.117 0.104 0.000 1.275 195 I CA -0.232 61.169 61.300 0.168 0.000 1.214 195 I CB -0.177 37.893 38.000 0.117 0.000 1.018 195 I HN 0.433 nan 8.210 nan 0.000 0.439 196 N N 1.554 120.301 118.700 0.078 0.000 2.494 196 N HA -0.115 4.622 4.740 -0.004 0.000 0.182 196 N C 0.925 176.492 175.510 0.094 0.000 1.076 196 N CA 0.764 53.859 53.050 0.074 0.000 0.908 196 N CB -0.689 37.832 38.487 0.057 0.000 0.967 196 N HN 0.572 nan 8.380 nan 0.000 0.449 197 N N 0.910 119.673 118.700 0.105 0.000 2.250 197 N HA 0.099 4.836 4.740 -0.004 0.000 0.181 197 N C 1.847 177.471 175.510 0.190 0.000 1.017 197 N CA 0.400 53.530 53.050 0.134 0.000 0.866 197 N CB 0.253 38.814 38.487 0.124 0.000 0.985 197 N HN 0.129 nan 8.380 nan 0.000 0.429 198 I N 0.638 121.315 120.570 0.178 0.000 2.286 198 I HA -0.168 3.999 4.170 -0.004 0.000 0.245 198 I C 1.425 177.611 176.117 0.115 0.000 1.104 198 I CA 0.879 62.274 61.300 0.158 0.000 1.397 198 I CB 0.126 38.178 38.000 0.087 0.000 1.072 198 I HN 0.079 nan 8.210 nan 0.000 0.417 199 I N 1.236 121.863 120.570 0.095 0.000 2.226 199 I HA -0.303 3.864 4.170 -0.004 0.000 0.245 199 I C 2.351 178.596 176.117 0.214 0.000 1.100 199 I CA 1.414 62.785 61.300 0.118 0.000 1.374 199 I CB -1.925 36.108 38.000 0.056 0.000 1.057 199 I HN 0.468 nan 8.210 nan 0.000 0.413 200 N N 0.224 119.030 118.700 0.177 0.000 2.244 200 N HA -0.169 4.569 4.740 -0.004 0.000 0.183 200 N C 1.971 177.610 175.510 0.215 0.000 1.016 200 N CA 1.459 54.608 53.050 0.165 0.000 0.866 200 N CB 0.257 38.820 38.487 0.126 0.000 0.980 200 N HN 0.211 nan 8.380 nan 0.000 0.430 201 S N 0.123 116.010 115.700 0.312 0.000 2.371 201 S HA -0.074 4.393 4.470 -0.004 0.000 0.224 201 S C 1.609 176.561 174.600 0.587 0.000 1.029 201 S CA 0.472 58.945 58.200 0.454 0.000 0.978 201 S CB -0.672 62.909 63.200 0.635 0.000 0.833 201 S HN 0.548 nan 8.310 nan 0.000 0.466 202 W N 2.624 124.138 121.300 0.356 0.000 2.325 202 W HA -0.192 4.466 4.660 -0.004 0.000 0.299 202 W C 1.320 177.989 176.519 0.249 0.000 1.215 202 W CA 1.634 59.159 57.345 0.299 0.000 1.244 202 W CB -0.656 28.830 29.460 0.044 0.000 1.140 202 W HN 0.391 nan 8.180 nan 0.000 0.523 203 N N 0.327 119.162 118.700 0.225 0.000 2.216 203 N HA -0.137 4.601 4.740 -0.004 0.000 0.183 203 N C 1.863 177.336 175.510 -0.062 0.000 1.017 203 N CA 1.220 54.312 53.050 0.069 0.000 0.861 203 N CB -0.760 37.790 38.487 0.105 0.000 0.986 203 N HN 0.275 nan 8.380 nan 0.000 0.428 204 R N -0.430 120.028 120.500 -0.071 0.000 2.066 204 R HA -0.078 4.260 4.340 -0.004 0.000 0.232 204 R C 1.910 177.893 176.300 -0.529 0.000 1.131 204 R CA 1.282 57.175 56.100 -0.344 0.000 0.955 204 R CB -0.125 29.971 30.300 -0.340 0.000 0.851 204 R HN 0.252 nan 8.270 nan 0.000 0.432 205 W N 0.059 121.169 121.300 -0.317 0.000 2.380 205 W HA -0.158 4.499 4.660 -0.004 0.000 0.317 205 W C 2.602 178.909 176.519 -0.354 0.000 1.196 205 W CA 1.758 58.921 57.345 -0.303 0.000 1.307 205 W CB -0.797 28.584 29.460 -0.130 0.000 1.157 205 W HN 0.180 nan 8.180 nan 0.000 0.483 206 T N -2.898 111.516 114.554 -0.234 0.000 2.881 206 T HA -0.211 4.137 4.350 -0.004 0.000 0.270 206 T C 1.504 176.116 174.700 -0.147 0.000 1.068 206 T CA 1.794 63.733 62.100 -0.268 0.000 1.131 206 T CB -1.072 67.541 68.868 -0.426 0.000 0.871 206 T HN 0.237 nan 8.240 nan 0.000 0.479 207 T N -1.444 113.013 114.554 -0.162 0.000 3.081 207 T HA 0.218 4.566 4.350 -0.004 0.000 0.255 207 T C 1.986 176.581 174.700 -0.175 0.000 1.113 207 T CA 0.501 62.519 62.100 -0.138 0.000 1.082 207 T CB -0.231 68.561 68.868 -0.127 0.000 0.939 207 T HN 0.365 nan 8.240 nan 0.000 0.506 208 S N 1.125 116.663 115.700 -0.269 0.000 2.499 208 S HA 0.411 4.879 4.470 -0.004 0.000 0.225 208 S C 0.732 175.269 174.600 -0.104 0.000 1.050 208 S CA -0.359 57.664 58.200 -0.294 0.000 0.928 208 S CB -0.095 62.638 63.200 -0.779 0.000 0.803 208 S HN 0.790 nan 8.310 nan 0.000 0.506 209 I N 0.829 121.384 120.570 -0.025 0.000 2.562 209 I HA 0.570 4.738 4.170 -0.004 0.000 0.301 209 I C -1.153 174.984 176.117 0.033 0.000 1.003 209 I CA -1.181 60.154 61.300 0.057 0.000 1.127 209 I CB 1.286 39.384 38.000 0.164 0.000 1.304 209 I HN -0.113 nan 8.210 nan 0.000 0.446 210 N N 4.741 123.462 118.700 0.035 0.000 2.719 210 N HA 0.636 5.373 4.740 -0.004 0.000 0.243 210 N C -0.824 174.706 175.510 0.034 0.000 1.104 210 N CA -0.414 52.651 53.050 0.025 0.000 0.981 210 N CB 0.939 39.438 38.487 0.020 0.000 1.290 210 N HN 0.929 nan 8.380 nan 0.000 0.513 211 A N -0.037 122.800 122.820 0.028 0.000 2.587 211 A HA 0.800 5.118 4.320 -0.004 0.000 0.293 211 A C 0.940 178.530 177.584 0.009 0.000 1.087 211 A CA -0.484 51.567 52.037 0.023 0.000 0.692 211 A CB 0.850 19.868 19.000 0.031 0.000 1.291 211 A HN 0.387 nan 8.150 nan 0.000 0.407 212 G N 0.400 109.184 108.800 -0.028 0.000 2.604 212 G HA2 0.157 4.114 3.960 -0.004 0.000 0.216 212 G HA3 0.157 4.114 3.960 -0.004 0.000 0.216 212 G C 0.399 175.350 174.900 0.086 0.000 1.265 212 G CA 0.920 46.014 45.100 -0.011 0.000 0.804 212 G HN 0.591 nan 8.290 nan 0.000 0.579 213 K N -0.364 120.145 120.400 0.182 0.000 2.375 213 K HA 0.601 4.919 4.320 -0.004 0.000 0.249 213 K C -1.171 175.593 176.600 0.272 0.000 0.942 213 K CA -0.585 55.853 56.287 0.250 0.000 0.806 213 K CB 2.570 35.296 32.500 0.377 0.000 1.227 213 K HN 0.165 nan 8.250 nan 0.000 0.430 214 I N 2.261 122.944 120.570 0.188 0.000 2.441 214 I HA 0.389 4.557 4.170 -0.004 0.000 0.295 214 I C -0.642 175.708 176.117 0.388 0.000 0.994 214 I CA -0.810 60.624 61.300 0.222 0.000 1.144 214 I CB 0.869 38.836 38.000 -0.055 0.000 1.314 214 I HN 0.278 nan 8.210 nan 0.000 0.445 215 F N 5.032 125.166 119.950 0.306 0.000 2.523 215 F HA 0.476 5.001 4.527 -0.004 0.000 0.329 215 F C -0.138 176.031 175.800 0.615 0.000 1.061 215 F CA -1.033 57.217 58.000 0.416 0.000 0.967 215 F CB 1.441 40.694 39.000 0.421 0.000 1.218 215 F HN 0.188 nan 8.300 nan 0.000 0.480 216 L N 2.183 123.837 121.223 0.719 0.000 2.268 216 L HA 0.614 4.951 4.340 -0.004 0.000 0.289 216 L C 0.190 177.436 176.870 0.625 0.000 1.064 216 L CA 0.074 55.313 54.840 0.665 0.000 0.824 216 L CB -0.017 42.185 42.059 0.239 0.000 1.202 216 L HN 0.645 nan 8.230 nan 0.000 0.433 217 G N 6.368 115.592 108.800 0.707 0.000 2.339 217 G HA2 0.540 4.497 3.960 -0.004 0.000 0.287 217 G HA3 0.540 4.497 3.960 -0.004 0.000 0.287 217 G C -0.856 174.434 174.900 0.651 0.000 1.163 217 G CA -0.426 45.026 45.100 0.588 0.000 0.872 217 G HN 0.570 nan 8.290 nan 0.000 0.464 218 L N 3.155 124.661 121.223 0.471 0.000 2.376 218 L HA 0.518 4.855 4.340 -0.004 0.000 0.258 218 L C -2.241 174.568 176.870 -0.102 0.000 1.013 218 L CA -2.373 52.637 54.840 0.283 0.000 0.822 218 L CB 3.409 45.584 42.059 0.194 0.000 1.388 218 L HN 0.345 nan 8.230 nan 0.000 0.413 219 P HA 0.122 nan 4.420 nan 0.000 0.280 219 P C -0.272 176.878 177.300 -0.249 0.000 1.244 219 P CA -0.319 62.589 63.100 -0.319 0.000 0.784 219 P CB 1.506 33.033 31.700 -0.289 0.000 0.913 220 A N 2.479 125.163 122.820 -0.227 0.000 2.238 220 A HA 0.474 4.792 4.320 -0.004 0.000 0.208 220 A C 0.854 178.332 177.584 -0.178 0.000 1.177 220 A CA 0.816 52.671 52.037 -0.302 0.000 0.804 220 A CB -0.495 18.469 19.000 -0.060 0.000 0.823 220 A HN 0.752 nan 8.150 nan 0.000 0.482 221 A N -1.271 121.444 122.820 -0.176 0.000 2.605 221 A HA 0.622 4.940 4.320 -0.004 0.000 0.294 221 A C -2.507 174.691 177.584 -0.644 0.000 1.062 221 A CA -0.756 51.072 52.037 -0.348 0.000 0.682 221 A CB 0.399 19.310 19.000 -0.148 0.000 1.278 221 A HN -0.083 nan 8.150 nan 0.000 0.410 222 P HA -0.100 nan 4.420 nan 0.000 0.222 222 P C 0.519 177.622 177.300 -0.328 0.000 1.147 222 P CA 1.437 64.151 63.100 -0.644 0.000 0.790 222 P CB 0.297 31.655 31.700 -0.571 0.000 0.780 223 E N -0.164 119.838 120.200 -0.330 0.000 2.435 223 E HA 0.098 4.446 4.350 -0.004 0.000 0.195 223 E C 2.026 178.330 176.600 -0.493 0.000 1.029 223 E CA 0.633 56.870 56.400 -0.273 0.000 0.865 223 E CB -0.777 28.855 29.700 -0.113 0.000 0.833 223 E HN 0.215 nan 8.360 nan 0.000 0.510 224 A N 0.186 122.595 122.820 -0.686 0.000 2.123 224 A HA 0.499 4.816 4.320 -0.004 0.000 0.214 224 A C 1.081 178.543 177.584 -0.203 0.000 1.152 224 A CA 0.867 52.484 52.037 -0.699 0.000 0.728 224 A CB 0.161 18.831 19.000 -0.551 0.000 0.814 224 A HN 0.206 nan 8.150 nan 0.000 0.464 225 A N -2.597 120.129 122.820 -0.156 0.000 2.569 225 A HA 0.595 4.913 4.320 -0.004 0.000 0.290 225 A C 1.077 178.656 177.584 -0.009 0.000 1.136 225 A CA 0.071 52.083 52.037 -0.043 0.000 0.710 225 A CB 0.171 19.169 19.000 -0.003 0.000 1.303 225 A HN 0.541 nan 8.150 nan 0.000 0.413 226 G N -0.129 108.690 108.800 0.032 0.000 2.394 226 G HA2 0.317 4.274 3.960 -0.004 0.000 0.215 226 G HA3 0.317 4.274 3.960 -0.004 0.000 0.215 226 G C 0.679 175.610 174.900 0.053 0.000 1.165 226 G CA 1.574 46.692 45.100 0.030 0.000 0.784 226 G HN 1.842 nan 8.290 nan 0.000 0.535 227 S N -3.526 112.230 115.700 0.093 0.000 2.607 227 S HA 0.596 5.063 4.470 -0.004 0.000 0.273 227 S C 0.246 174.964 174.600 0.198 0.000 1.148 227 S CA 0.324 58.599 58.200 0.126 0.000 0.833 227 S CB 1.713 64.975 63.200 0.103 0.000 1.130 227 S HN 1.566 nan 8.310 nan 0.000 0.470 228 G N -0.246 108.693 108.800 0.233 0.000 2.205 228 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.180 228 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.180 228 G C -0.267 174.824 174.900 0.318 0.000 1.004 228 G CA -0.192 45.090 45.100 0.303 0.000 0.670 228 G HN 1.236 nan 8.290 nan 0.000 0.496 229 Y N 1.730 122.116 120.300 0.144 0.000 2.610 229 Y HA 0.423 4.970 4.550 -0.004 0.000 0.332 229 Y C 0.316 176.314 175.900 0.163 0.000 1.201 229 Y CA 0.222 58.374 58.100 0.086 0.000 1.465 229 Y CB 0.902 39.382 38.460 0.034 0.000 1.283 229 Y HN 0.180 nan 8.280 nan 0.000 0.563 230 V N 8.834 128.376 119.914 -0.620 0.000 2.448 230 V HA 0.346 4.464 4.120 -0.004 0.000 0.295 230 V C -2.252 173.364 176.094 -0.797 0.000 1.025 230 V CA -2.228 59.697 62.300 -0.625 0.000 0.859 230 V CB 1.491 33.036 31.823 -0.463 0.000 0.988 230 V HN 0.722 nan 8.190 nan 0.000 0.431 231 P HA 0.195 nan 4.420 nan 0.000 0.269 231 P C -2.094 175.104 177.300 -0.171 0.000 1.209 231 P CA -1.137 61.827 63.100 -0.226 0.000 0.776 231 P CB 0.312 31.995 31.700 -0.028 0.000 0.876 232 P HA -0.267 nan 4.420 nan 0.000 0.215 232 P C 1.174 178.354 177.300 -0.200 0.000 1.163 232 P CA 1.747 64.677 63.100 -0.283 0.000 0.894 232 P CB -0.339 31.193 31.700 -0.280 0.000 0.791 233 D N -0.775 119.547 120.400 -0.130 0.000 2.182 233 D HA -0.120 4.518 4.640 -0.004 0.000 0.201 233 D C 1.726 177.955 176.300 -0.119 0.000 0.986 233 D CA 1.235 55.173 54.000 -0.105 0.000 0.847 233 D CB -0.882 39.882 40.800 -0.060 0.000 0.942 233 D HN 0.080 nan 8.370 nan 0.000 0.467 234 V N 0.658 120.480 119.914 -0.154 0.000 2.488 234 V HA -0.156 3.962 4.120 -0.004 0.000 0.246 234 V C 2.554 178.523 176.094 -0.209 0.000 1.046 234 V CA 0.810 62.999 62.300 -0.185 0.000 1.053 234 V CB -0.432 31.213 31.823 -0.296 0.000 0.679 234 V HN 0.122 nan 8.190 nan 0.000 0.458 235 L N 0.111 121.198 121.223 -0.227 0.000 1.994 235 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 235 L C 2.163 178.931 176.870 -0.171 0.000 1.071 235 L CA 2.073 56.793 54.840 -0.200 0.000 0.745 235 L CB -0.439 41.518 42.059 -0.170 0.000 0.892 235 L HN 0.204 nan 8.230 nan 0.000 0.431 236 I N -1.294 119.179 120.570 -0.161 0.000 2.252 236 I HA -0.251 3.917 4.170 -0.004 0.000 0.245 236 I C 2.211 178.255 176.117 -0.121 0.000 1.102 236 I CA 1.369 62.587 61.300 -0.138 0.000 1.385 236 I CB -0.299 37.623 38.000 -0.130 0.000 1.064 236 I HN 0.215 nan 8.210 nan 0.000 0.414 237 S N 0.028 115.661 115.700 -0.111 0.000 2.425 237 S HA 0.037 4.505 4.470 -0.004 0.000 0.225 237 S C 1.927 176.473 174.600 -0.090 0.000 1.024 237 S CA 0.853 59.000 58.200 -0.089 0.000 0.951 237 S CB 0.054 63.213 63.200 -0.069 0.000 0.796 237 S HN 0.406 nan 8.310 nan 0.000 0.498 238 R N -0.566 119.871 120.500 -0.105 0.000 2.350 238 R HA 0.415 4.753 4.340 -0.004 0.000 0.199 238 R C 1.777 178.007 176.300 -0.118 0.000 0.876 238 R CA 0.136 56.182 56.100 -0.091 0.000 1.062 238 R CB 0.037 30.301 30.300 -0.060 0.000 1.263 238 R HN 0.271 nan 8.270 nan 0.000 0.641 239 I N 0.946 121.422 120.570 -0.156 0.000 2.364 239 I HA -0.131 4.037 4.170 -0.004 0.000 0.241 239 I C 2.077 178.037 176.117 -0.263 0.000 1.082 239 I CA 0.998 62.178 61.300 -0.201 0.000 1.401 239 I CB -0.160 37.712 38.000 -0.214 0.000 1.126 239 I HN 0.027 nan 8.210 nan 0.000 0.429 240 L N 0.916 121.985 121.223 -0.255 0.000 2.079 240 L HA -0.149 4.189 4.340 -0.004 0.000 0.210 240 L C -0.377 176.306 176.870 -0.313 0.000 1.081 240 L CA 1.602 56.253 54.840 -0.316 0.000 0.752 240 L CB -1.859 40.055 42.059 -0.242 0.000 0.896 240 L HN 0.171 nan 8.230 nan 0.000 0.433 241 P HA -0.189 nan 4.420 nan 0.000 0.217 241 P C 1.452 178.641 177.300 -0.184 0.000 1.148 241 P CA 1.286 64.279 63.100 -0.180 0.000 0.828 241 P CB 0.094 31.717 31.700 -0.128 0.000 0.783 242 E N -0.728 119.352 120.200 -0.200 0.000 2.140 242 E HA -0.015 4.333 4.350 -0.004 0.000 0.191 242 E C 1.942 178.398 176.600 -0.240 0.000 0.973 242 E CA 0.664 56.962 56.400 -0.171 0.000 0.829 242 E CB -0.292 29.327 29.700 -0.134 0.000 0.781 242 E HN 0.336 nan 8.360 nan 0.000 0.466 243 I N -1.910 118.393 120.570 -0.445 0.000 2.876 243 I HA 0.002 4.170 4.170 -0.004 0.000 0.264 243 I C 1.856 177.687 176.117 -0.478 0.000 1.204 243 I CA 0.650 61.561 61.300 -0.648 0.000 1.485 243 I CB -0.075 37.066 38.000 -1.432 0.000 1.103 243 I HN -0.191 nan 8.210 nan 0.000 0.446 244 K N 1.690 121.708 120.400 -0.636 0.000 2.362 244 K HA -0.060 4.258 4.320 -0.004 0.000 0.200 244 K C 1.856 178.322 176.600 -0.225 0.000 1.046 244 K CA 1.009 56.886 56.287 -0.684 0.000 0.952 244 K CB -0.027 32.092 32.500 -0.635 0.000 0.753 244 K HN 0.391 nan 8.250 nan 0.000 0.466 245 K N 0.545 120.874 120.400 -0.118 0.000 2.211 245 K HA -0.038 4.280 4.320 -0.004 0.000 0.203 245 K C 0.931 177.573 176.600 0.071 0.000 1.050 245 K CA 0.327 56.605 56.287 -0.014 0.000 0.945 245 K CB 0.055 32.553 32.500 -0.003 0.000 0.732 245 K HN -0.078 nan 8.250 nan 0.000 0.451 246 S N 1.631 117.427 115.700 0.160 0.000 2.516 246 S HA 0.060 4.527 4.470 -0.004 0.000 0.282 246 S C -1.452 173.280 174.600 0.220 0.000 1.286 246 S CA -1.566 56.781 58.200 0.246 0.000 1.066 246 S CB 0.727 64.210 63.200 0.471 0.000 0.884 246 S HN 0.034 nan 8.310 nan 0.000 0.491 247 P HA -0.108 nan 4.420 nan 0.000 0.219 247 P C 0.510 177.906 177.300 0.160 0.000 1.146 247 P CA 1.183 64.366 63.100 0.139 0.000 0.808 247 P CB 0.148 31.904 31.700 0.094 0.000 0.779 248 K N -1.712 118.791 120.400 0.172 0.000 2.459 248 K HA -0.020 4.297 4.320 -0.004 0.000 0.193 248 K C 0.707 177.440 176.600 0.220 0.000 1.030 248 K CA -0.348 56.029 56.287 0.150 0.000 1.026 248 K CB -0.409 32.138 32.500 0.080 0.000 0.809 248 K HN 0.107 nan 8.250 nan 0.000 0.504 249 Y N 0.318 120.749 120.300 0.217 0.000 2.721 249 Y HA -0.013 4.534 4.550 -0.004 0.000 0.329 249 Y C 1.146 177.060 175.900 0.024 0.000 1.211 249 Y CA 0.291 58.538 58.100 0.244 0.000 1.512 249 Y CB 0.841 39.416 38.460 0.191 0.000 1.249 249 Y HN 0.041 nan 8.280 nan 0.000 0.549 250 G N 2.664 110.979 108.800 -0.809 0.000 2.724 250 G HA2 0.472 4.429 3.960 -0.004 0.000 0.205 250 G HA3 0.472 4.429 3.960 -0.004 0.000 0.205 250 G C 0.380 174.276 174.900 -1.673 0.000 1.112 250 G CA 0.371 44.774 45.100 -1.161 0.000 0.793 250 G HN 1.321 nan 8.290 nan 0.000 0.526 251 G N -1.346 106.288 108.800 -1.942 0.000 2.334 251 G HA2 0.319 4.277 3.960 -0.004 0.000 0.249 251 G HA3 0.319 4.277 3.960 -0.004 0.000 0.249 251 G C -1.792 172.979 174.900 -0.214 0.000 1.327 251 G CA -0.037 44.488 45.100 -0.958 0.000 0.979 251 G HN 0.624 nan 8.290 nan 0.000 0.471 252 V N 1.797 121.858 119.914 0.245 0.000 2.628 252 V HA 0.796 4.914 4.120 -0.004 0.000 0.306 252 V C 0.169 176.551 176.094 0.479 0.000 1.045 252 V CA -0.698 61.834 62.300 0.386 0.000 0.905 252 V CB 1.759 33.751 31.823 0.282 0.000 0.997 252 V HN 0.912 nan 8.190 nan 0.000 0.436 253 M N 5.747 125.592 119.600 0.408 0.000 2.436 253 M HA 0.632 5.110 4.480 -0.004 0.000 0.331 253 M C -2.047 174.386 176.300 0.223 0.000 1.135 253 M CA -0.503 54.907 55.300 0.184 0.000 0.987 253 M CB 1.582 34.213 32.600 0.052 0.000 1.687 253 M HN 0.536 nan 8.290 nan 0.000 0.445 254 L N 4.404 125.718 121.223 0.153 0.000 2.376 254 L HA 0.410 4.748 4.340 -0.004 0.000 0.275 254 L C -0.933 176.022 176.870 0.143 0.000 0.987 254 L CA -0.619 54.308 54.840 0.145 0.000 0.828 254 L CB 1.995 44.133 42.059 0.131 0.000 1.249 254 L HN 0.753 nan 8.230 nan 0.000 0.409 255 W N 5.204 126.498 121.300 -0.009 0.000 2.485 255 W HA 0.215 4.873 4.660 -0.003 0.000 0.315 255 W C -0.131 176.417 176.519 0.048 0.000 1.304 255 W CA 0.435 57.765 57.345 -0.026 0.000 1.345 255 W CB 1.080 30.420 29.460 -0.201 0.000 1.368 255 W HN 0.699 nan 8.180 nan 0.000 0.497 256 S N 3.348 118.591 115.700 -0.762 0.000 3.088 256 S HA -0.281 4.186 4.470 -0.004 0.000 0.857 256 S C 1.052 175.521 174.600 -0.217 0.000 1.010 256 S CA 0.595 58.430 58.200 -0.608 0.000 1.289 256 S CB -0.198 62.593 63.200 -0.682 0.000 0.917 256 S HN 0.802 nan 8.310 nan 0.000 0.254 257 K N 3.254 123.535 120.400 -0.199 0.000 2.044 257 K HA -0.117 4.200 4.320 -0.004 0.000 0.210 257 K C 1.578 178.153 176.600 -0.042 0.000 1.049 257 K CA 2.791 59.036 56.287 -0.071 0.000 0.927 257 K CB -0.487 32.035 32.500 0.036 0.000 0.713 257 K HN 0.566 nan 8.250 nan 0.000 0.443 258 F N 0.117 119.922 119.950 -0.242 0.000 2.065 258 F HA -0.243 4.282 4.527 -0.004 0.000 0.298 258 F C 1.668 177.230 175.800 -0.395 0.000 1.112 258 F CA 1.885 59.672 58.000 -0.355 0.000 1.212 258 F CB -0.621 38.038 39.000 -0.568 0.000 0.975 258 F HN 0.110 nan 8.300 nan 0.000 0.476 259 Y N -0.032 120.193 120.300 -0.125 0.000 2.314 259 Y HA -0.133 4.414 4.550 -0.004 0.000 0.293 259 Y C 2.377 178.183 175.900 -0.157 0.000 1.129 259 Y CA 1.497 59.488 58.100 -0.182 0.000 1.201 259 Y CB -1.027 37.385 38.460 -0.080 0.000 0.999 259 Y HN 0.125 nan 8.280 nan 0.000 0.541 260 D N 0.111 120.532 120.400 0.033 0.000 2.149 260 D HA -0.172 4.465 4.640 -0.004 0.000 0.198 260 D C 1.430 177.749 176.300 0.033 0.000 0.990 260 D CA 1.632 55.683 54.000 0.085 0.000 0.839 260 D CB -0.118 40.766 40.800 0.140 0.000 0.948 260 D HN 0.235 nan 8.370 nan 0.000 0.460 261 D N -0.047 120.311 120.400 -0.071 0.000 2.117 261 D HA -0.107 4.530 4.640 -0.004 0.000 0.198 261 D C 2.035 178.251 176.300 -0.140 0.000 0.982 261 D CA 0.773 54.712 54.000 -0.101 0.000 0.828 261 D CB -0.097 40.608 40.800 -0.158 0.000 0.967 261 D HN 0.306 nan 8.370 nan 0.000 0.464 262 K N 0.258 120.507 120.400 -0.252 0.000 2.097 262 K HA -0.075 4.242 4.320 -0.004 0.000 0.205 262 K C 1.582 178.142 176.600 -0.067 0.000 1.050 262 K CA 0.706 56.870 56.287 -0.205 0.000 0.938 262 K CB -0.061 32.256 32.500 -0.305 0.000 0.718 262 K HN 0.021 nan 8.250 nan 0.000 0.442 263 N N -0.297 118.399 118.700 -0.007 0.000 2.356 263 N HA 0.002 4.739 4.740 -0.004 0.000 0.178 263 N C 0.149 175.726 175.510 0.112 0.000 1.075 263 N CA 0.700 53.791 53.050 0.070 0.000 0.889 263 N CB 0.596 39.153 38.487 0.116 0.000 0.999 263 N HN 0.243 nan 8.380 nan 0.000 0.464 264 G N 0.560 109.414 108.800 0.090 0.000 2.350 264 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.298 264 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.298 264 G C 0.275 175.259 174.900 0.140 0.000 1.037 264 G CA 0.741 45.892 45.100 0.085 0.000 1.074 264 G HN 0.481 nan 8.290 nan 0.000 0.511 265 Y N 0.604 120.939 120.300 0.058 0.000 2.205 265 Y HA 0.069 4.617 4.550 -0.004 0.000 0.292 265 Y C 2.884 178.815 175.900 0.052 0.000 1.119 265 Y CA 2.031 60.175 58.100 0.073 0.000 1.117 265 Y CB -0.242 38.286 38.460 0.114 0.000 1.037 265 Y HN 0.355 nan 8.280 nan 0.000 0.510 266 S N -0.138 115.685 115.700 0.205 0.000 2.378 266 S HA -0.287 4.180 4.470 -0.004 0.000 0.229 266 S C 2.134 176.722 174.600 -0.020 0.000 1.052 266 S CA 1.931 60.180 58.200 0.082 0.000 1.084 266 S CB -0.713 62.534 63.200 0.079 0.000 0.950 266 S HN 0.552 nan 8.310 nan 0.000 0.440 267 S N 1.317 117.006 115.700 -0.019 0.000 2.387 267 S HA -0.114 4.353 4.470 -0.004 0.000 0.230 267 S C 2.109 176.670 174.600 -0.065 0.000 1.035 267 S CA 1.473 59.647 58.200 -0.044 0.000 1.014 267 S CB -0.428 62.755 63.200 -0.027 0.000 0.836 267 S HN 0.508 nan 8.310 nan 0.000 0.466 268 S N 1.359 117.005 115.700 -0.090 0.000 2.414 268 S HA 0.106 4.573 4.470 -0.004 0.000 0.227 268 S C 1.771 176.271 174.600 -0.167 0.000 1.022 268 S CA 1.046 59.166 58.200 -0.134 0.000 0.958 268 S CB -0.260 62.832 63.200 -0.180 0.000 0.797 268 S HN 0.768 nan 8.310 nan 0.000 0.493 269 I N -1.679 118.776 120.570 -0.191 0.000 4.139 269 I HA 0.332 4.499 4.170 -0.004 0.000 0.335 269 I C 1.662 177.729 176.117 -0.083 0.000 1.327 269 I CA -0.089 61.110 61.300 -0.169 0.000 1.112 269 I CB -0.087 37.767 38.000 -0.243 0.000 1.058 269 I HN 0.024 nan 8.210 nan 0.000 0.396 270 L N 2.023 123.207 121.223 -0.064 0.000 2.043 270 L HA -0.210 4.128 4.340 -0.004 0.000 0.212 270 L C 1.728 178.580 176.870 -0.031 0.000 1.075 270 L CA 2.087 56.903 54.840 -0.039 0.000 0.752 270 L CB -0.723 41.298 42.059 -0.062 0.000 0.891 270 L HN 0.272 nan 8.230 nan 0.000 0.432 271 D N -1.559 118.816 120.400 -0.041 0.000 2.323 271 D HA -0.007 4.631 4.640 -0.004 0.000 0.209 271 D C 2.085 178.369 176.300 -0.027 0.000 0.973 271 D CA 0.956 54.937 54.000 -0.032 0.000 0.874 271 D CB 0.246 41.024 40.800 -0.038 0.000 0.930 271 D HN 0.348 nan 8.370 nan 0.000 0.521 272 S N -0.012 115.665 115.700 -0.038 0.000 2.527 272 S HA 0.042 4.509 4.470 -0.004 0.000 0.222 272 S C 1.194 175.784 174.600 -0.015 0.000 0.985 272 S CA -0.116 58.058 58.200 -0.044 0.000 0.921 272 S CB 0.660 63.817 63.200 -0.072 0.000 0.772 272 S HN -0.004 nan 8.310 nan 0.000 0.529 273 V N 0.000 119.935 119.914 0.035 0.000 2.409 273 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 273 V CA 0.000 62.380 62.300 0.134 0.000 1.235 273 V CB 0.000 31.901 31.823 0.130 0.000 1.184 273 V HN 0.000 nan 8.190 nan 0.000 0.556